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_B DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGXXX XXALALQEFM 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 0.000 177.613 177.584 0.049 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 V N 3.164 123.119 119.914 0.069 0.000 2.439 2 V HA 0.318 4.433 4.120 -0.008 0.000 0.271 2 V C 1.402 177.549 176.094 0.089 0.000 1.040 2 V CA 1.093 63.457 62.300 0.106 0.000 1.002 2 V CB 0.609 32.554 31.823 0.204 0.000 1.000 2 V HN 1.302 nan 8.190 nan 0.000 0.477 3 S N 3.050 118.793 115.700 0.071 0.000 2.512 3 S HA 0.305 4.770 4.470 -0.008 0.000 0.216 3 S C 0.328 174.959 174.600 0.052 0.000 1.006 3 S CA -0.300 57.932 58.200 0.053 0.000 0.915 3 S CB 0.312 63.534 63.200 0.036 0.000 0.824 3 S HN 0.661 nan 8.310 nan 0.000 0.497 4 K N 0.555 120.989 120.400 0.056 0.000 2.557 4 K HA 0.580 4.895 4.320 -0.008 0.000 0.261 4 K C -2.203 174.422 176.600 0.041 0.000 0.932 4 K CA -0.573 55.745 56.287 0.052 0.000 0.829 4 K CB 2.394 34.912 32.500 0.031 0.000 1.358 4 K HN 0.041 nan 8.250 nan 0.000 0.430 5 V N 3.868 123.807 119.914 0.040 0.000 2.540 5 V HA 0.512 4.627 4.120 -0.008 0.000 0.302 5 V C -1.390 174.765 176.094 0.101 0.000 1.035 5 V CA -0.773 61.526 62.300 -0.002 0.000 0.873 5 V CB 1.400 33.140 31.823 -0.138 0.000 0.992 5 V HN 0.754 nan 8.190 nan 0.000 0.428 6 Y N 3.295 123.562 120.300 -0.054 0.000 2.504 6 Y HA 0.803 5.349 4.550 -0.007 0.000 0.344 6 Y C -0.407 175.469 175.900 -0.040 0.000 1.023 6 Y CA -0.606 57.474 58.100 -0.034 0.000 1.020 6 Y CB 1.973 40.420 38.460 -0.023 0.000 1.282 6 Y HN 0.806 nan 8.280 nan 0.000 0.454 7 A N 6.160 128.516 122.820 -0.774 0.000 2.401 7 A HA 0.945 5.260 4.320 -0.008 0.000 0.310 7 A C -1.280 175.785 177.584 -0.864 0.000 1.075 7 A CA -0.965 50.702 52.037 -0.616 0.000 0.746 7 A CB 1.474 20.276 19.000 -0.331 0.000 1.277 7 A HN 0.891 nan 8.150 nan 0.000 0.425 8 R N 0.229 120.453 120.500 -0.461 0.000 2.836 8 R HA 0.754 5.089 4.340 -0.008 0.000 0.269 8 R C -1.008 175.175 176.300 -0.194 0.000 1.010 8 R CA -0.580 55.358 56.100 -0.270 0.000 0.930 8 R CB 1.372 31.626 30.300 -0.077 0.000 1.218 8 R HN 0.418 nan 8.270 nan 0.000 0.473 9 S N 0.776 116.370 115.700 -0.176 0.000 2.528 9 S HA 0.367 4.832 4.470 -0.008 0.000 0.277 9 S C 0.238 174.725 174.600 -0.189 0.000 1.297 9 S CA -0.572 57.473 58.200 -0.259 0.000 1.052 9 S CB 1.027 64.002 63.200 -0.375 0.000 0.917 9 S HN 0.474 nan 8.310 nan 0.000 0.492 10 V N 1.511 121.289 119.914 -0.227 0.000 3.145 10 V HA 0.722 4.837 4.120 -0.008 0.000 0.311 10 V C -1.731 174.198 176.094 -0.275 0.000 1.238 10 V CA -1.080 61.151 62.300 -0.114 0.000 1.066 10 V CB 0.912 32.740 31.823 0.008 0.000 1.144 10 V HN 0.674 nan 8.190 nan 0.000 0.465 11 Y N 1.255 121.535 120.300 -0.033 0.000 2.377 11 Y HA 0.623 5.167 4.550 -0.010 0.000 0.339 11 Y C 0.275 176.163 175.900 -0.019 0.000 1.011 11 Y CA -0.464 57.618 58.100 -0.029 0.000 1.093 11 Y CB 1.302 39.772 38.460 0.017 0.000 1.201 11 Y HN 0.980 nan 8.280 nan 0.000 0.455 12 D N -0.755 119.696 120.400 0.084 0.000 2.478 12 D HA 0.076 4.710 4.640 -0.008 0.000 0.274 12 D C 1.010 177.361 176.300 0.086 0.000 1.234 12 D CA -0.265 53.769 54.000 0.057 0.000 1.069 12 D CB 0.319 41.123 40.800 0.007 0.000 1.113 12 D HN 0.396 nan 8.370 nan 0.000 0.571 13 S N -1.534 114.202 115.700 0.060 0.000 2.515 13 S HA -0.041 4.424 4.470 -0.008 0.000 0.231 13 S C 1.449 176.085 174.600 0.060 0.000 0.987 13 S CA 0.175 58.412 58.200 0.061 0.000 0.936 13 S CB -0.328 62.903 63.200 0.052 0.000 0.766 13 S HN 0.466 nan 8.310 nan 0.000 0.528 14 R N 0.417 120.953 120.500 0.061 0.000 2.362 14 R HA 0.270 4.605 4.340 -0.008 0.000 0.227 14 R C 1.245 177.601 176.300 0.093 0.000 0.905 14 R CA 0.411 56.549 56.100 0.063 0.000 1.067 14 R CB 0.131 30.458 30.300 0.046 0.000 1.078 14 R HN 0.557 nan 8.270 nan 0.000 0.516 15 G N 1.400 110.280 108.800 0.134 0.000 2.136 15 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.242 15 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.242 15 G C -0.467 174.620 174.900 0.312 0.000 0.989 15 G CA 0.012 45.248 45.100 0.225 0.000 0.682 15 G HN 0.390 nan 8.290 nan 0.000 0.522 16 N N 1.204 120.000 118.700 0.160 0.000 2.487 16 N HA 0.585 5.319 4.740 -0.008 0.000 0.292 16 N C -2.670 172.726 175.510 -0.189 0.000 1.108 16 N CA -1.751 51.321 53.050 0.035 0.000 0.956 16 N CB 1.621 40.105 38.487 -0.005 0.000 1.176 16 N HN 0.026 nan 8.380 nan 0.000 0.484 17 P HA 0.083 nan 4.420 nan 0.000 0.269 17 P C -0.539 176.483 177.300 -0.463 0.000 1.209 17 P CA 0.012 62.629 63.100 -0.805 0.000 0.776 17 P CB 1.017 31.972 31.700 -1.242 0.000 0.876 18 T N 0.645 114.960 114.554 -0.400 0.000 2.754 18 T HA 0.411 4.756 4.350 -0.008 0.000 0.296 18 T C -1.292 173.265 174.700 -0.239 0.000 1.205 18 T CA -0.613 61.332 62.100 -0.259 0.000 1.009 18 T CB 0.812 69.583 68.868 -0.161 0.000 1.368 18 T HN -0.031 nan 8.240 nan 0.000 0.509 19 V N 2.690 122.497 119.914 -0.178 0.000 2.432 19 V HA 0.493 4.608 4.120 -0.008 0.000 0.275 19 V C 0.194 176.212 176.094 -0.127 0.000 1.043 19 V CA -0.421 61.781 62.300 -0.164 0.000 0.925 19 V CB 1.052 32.789 31.823 -0.144 0.000 0.985 19 V HN 0.823 nan 8.190 nan 0.000 0.466 20 E N 4.267 124.392 120.200 -0.124 0.000 2.158 20 E HA 0.612 4.957 4.350 -0.008 0.000 0.271 20 E C -1.579 174.967 176.600 -0.090 0.000 0.911 20 E CA -0.507 55.845 56.400 -0.080 0.000 0.767 20 E CB 2.007 31.681 29.700 -0.043 0.000 1.120 20 E HN 0.464 nan 8.360 nan 0.000 0.405 21 V N 4.147 124.025 119.914 -0.060 0.000 2.581 21 V HA 0.350 4.465 4.120 -0.008 0.000 0.303 21 V C -0.496 175.608 176.094 0.016 0.000 1.041 21 V CA -0.643 61.625 62.300 -0.053 0.000 0.907 21 V CB 1.808 33.584 31.823 -0.077 0.000 0.994 21 V HN 0.758 nan 8.190 nan 0.000 0.442 22 E N 3.516 123.759 120.200 0.071 0.000 2.210 22 E HA 0.578 4.923 4.350 -0.008 0.000 0.266 22 E C -1.233 175.415 176.600 0.081 0.000 0.883 22 E CA -0.653 55.807 56.400 0.101 0.000 0.761 22 E CB 2.896 32.681 29.700 0.141 0.000 1.156 22 E HN 0.500 nan 8.360 nan 0.000 0.412 23 L N 2.266 123.542 121.223 0.088 0.000 2.333 23 L HA 0.460 4.794 4.340 -0.008 0.000 0.280 23 L C -0.972 175.993 176.870 0.158 0.000 1.004 23 L CA -0.205 54.677 54.840 0.071 0.000 0.820 23 L CB 1.647 43.715 42.059 0.016 0.000 1.247 23 L HN 0.460 nan 8.230 nan 0.000 0.416 24 T N 2.827 117.445 114.554 0.107 0.000 2.794 24 T HA 0.591 4.935 4.350 -0.008 0.000 0.280 24 T C -0.014 174.766 174.700 0.133 0.000 0.987 24 T CA -0.367 61.799 62.100 0.109 0.000 0.993 24 T CB 1.395 70.286 68.868 0.039 0.000 0.939 24 T HN 0.787 nan 8.240 nan 0.000 0.449 25 T N -0.903 113.763 114.554 0.187 0.000 2.693 25 T HA 0.402 4.747 4.350 -0.008 0.000 0.278 25 T C 1.159 175.932 174.700 0.121 0.000 0.994 25 T CA -0.805 61.385 62.100 0.150 0.000 1.033 25 T CB 1.360 70.325 68.868 0.162 0.000 1.342 25 T HN 0.449 nan 8.240 nan 0.000 0.538 26 E N 0.333 120.587 120.200 0.091 0.000 2.409 26 E HA -0.083 4.262 4.350 -0.008 0.000 0.198 26 E C 0.932 177.583 176.600 0.085 0.000 1.024 26 E CA 0.750 57.190 56.400 0.065 0.000 0.861 26 E CB -0.128 29.598 29.700 0.043 0.000 0.788 26 E HN 0.509 nan 8.360 nan 0.000 0.521 27 K N 0.672 121.169 120.400 0.162 0.000 2.374 27 K HA 0.230 4.545 4.320 -0.008 0.000 0.196 27 K C 0.954 177.646 176.600 0.154 0.000 1.023 27 K CA 0.660 57.072 56.287 0.209 0.000 1.103 27 K CB 1.133 33.822 32.500 0.316 0.000 0.848 27 K HN 0.314 nan 8.250 nan 0.000 0.528 28 G N 0.224 109.068 108.800 0.073 0.000 2.297 28 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.209 28 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.209 28 G C -1.430 173.276 174.900 -0.323 0.000 1.267 28 G CA -0.675 44.314 45.100 -0.184 0.000 1.127 28 G HN -0.113 nan 8.290 nan 0.000 0.498 29 V N 0.816 120.404 119.914 -0.544 0.000 2.417 29 V HA 0.718 4.832 4.120 -0.008 0.000 0.291 29 V C -0.706 175.029 176.094 -0.598 0.000 1.024 29 V CA -0.338 61.737 62.300 -0.374 0.000 0.861 29 V CB 0.932 32.640 31.823 -0.192 0.000 0.985 29 V HN 0.584 nan 8.190 nan 0.000 0.436 30 F N 3.726 123.682 119.950 0.009 0.000 2.482 30 F HA 0.673 5.201 4.527 0.002 0.000 0.331 30 F C 0.247 176.057 175.800 0.017 0.000 1.115 30 F CA -0.626 57.384 58.000 0.016 0.000 0.955 30 F CB 1.761 40.769 39.000 0.014 0.000 1.136 30 F HN 0.335 nan 8.300 nan 0.000 0.452 31 R N 1.870 122.472 120.500 0.170 0.000 2.494 31 R HA 0.767 5.102 4.340 -0.008 0.000 0.305 31 R C -1.365 174.993 176.300 0.095 0.000 0.959 31 R CA -0.291 55.869 56.100 0.099 0.000 0.864 31 R CB 1.543 31.881 30.300 0.064 0.000 1.159 31 R HN 0.756 nan 8.270 nan 0.000 0.446 32 S N 4.375 120.103 115.700 0.048 0.000 2.549 32 S HA 0.579 5.044 4.470 -0.008 0.000 0.280 32 S C -0.760 173.832 174.600 -0.013 0.000 1.109 32 S CA -0.687 57.523 58.200 0.016 0.000 0.905 32 S CB 1.512 64.687 63.200 -0.043 0.000 1.081 32 S HN 0.513 nan 8.310 nan 0.000 0.477 33 I N 1.582 122.145 120.570 -0.011 0.000 2.569 33 I HA 0.484 4.649 4.170 -0.008 0.000 0.296 33 I C -0.788 175.305 176.117 -0.040 0.000 1.028 33 I CA -1.174 60.111 61.300 -0.024 0.000 1.082 33 I CB 1.866 39.867 38.000 0.001 0.000 1.264 33 I HN 0.231 nan 8.210 nan 0.000 0.429 34 V N 6.810 126.688 119.914 -0.060 0.000 2.432 34 V HA 0.309 4.424 4.120 -0.008 0.000 0.275 34 V C -1.854 174.211 176.094 -0.049 0.000 1.043 34 V CA -1.278 60.984 62.300 -0.064 0.000 0.925 34 V CB 1.021 32.796 31.823 -0.080 0.000 0.985 34 V HN 0.615 nan 8.190 nan 0.000 0.466 35 P HA 0.357 nan 4.420 nan 0.000 0.282 35 P C -0.748 176.529 177.300 -0.038 0.000 1.287 35 P CA -0.534 62.553 63.100 -0.022 0.000 0.792 35 P CB 1.420 33.122 31.700 0.003 0.000 1.163 36 S N -1.282 114.394 115.700 -0.040 0.000 2.572 36 S HA 0.621 5.086 4.470 -0.008 0.000 0.274 36 S C -0.271 174.300 174.600 -0.049 0.000 1.150 36 S CA -0.634 57.538 58.200 -0.047 0.000 0.944 36 S CB 0.444 63.612 63.200 -0.053 0.000 1.071 36 S HN 0.642 nan 8.310 nan 0.000 0.479 37 G N 1.744 110.516 108.800 -0.048 0.000 2.504 37 G HA2 0.623 4.578 3.960 -0.008 0.000 0.288 37 G HA3 0.623 4.578 3.960 -0.008 0.000 0.288 37 G C 0.715 175.590 174.900 -0.041 0.000 1.182 37 G CA -0.054 45.014 45.100 -0.053 0.000 0.894 37 G HN 1.035 nan 8.290 nan 0.000 0.521 38 A N -0.133 122.664 122.820 -0.038 0.000 1.969 38 A HA 0.321 4.636 4.320 -0.008 0.000 0.205 38 A C 1.797 179.370 177.584 -0.019 0.000 1.364 38 A CA 1.108 53.132 52.037 -0.021 0.000 0.756 38 A CB -0.331 18.663 19.000 -0.011 0.000 0.988 38 A HN 1.265 nan 8.150 nan 0.000 0.490 39 S N 2.183 117.869 115.700 -0.023 0.000 4.120 39 S HA 0.333 4.798 4.470 -0.008 0.000 0.196 39 S C 0.211 174.790 174.600 -0.036 0.000 1.447 39 S CA 0.170 58.355 58.200 -0.025 0.000 0.939 39 S CB -1.314 61.873 63.200 -0.022 0.000 1.496 39 S HN 0.591 nan 8.310 nan 0.000 0.460 40 T N 0.071 114.603 114.554 -0.037 0.000 2.817 40 T HA 0.599 4.944 4.350 -0.008 0.000 0.293 40 T C 0.779 175.450 174.700 -0.048 0.000 0.964 40 T CA -0.495 61.581 62.100 -0.039 0.000 1.085 40 T CB 1.008 69.853 68.868 -0.038 0.000 0.921 40 T HN 0.560 nan 8.240 nan 0.000 0.502 41 G N 1.132 109.907 108.800 -0.043 0.000 2.432 41 G HA2 0.246 4.201 3.960 -0.008 0.000 0.239 41 G HA3 0.246 4.201 3.960 -0.008 0.000 0.239 41 G C 1.027 175.873 174.900 -0.091 0.000 1.291 41 G CA -0.522 44.546 45.100 -0.052 0.000 0.863 41 G HN 0.829 nan 8.290 nan 0.000 0.560 42 V N 2.035 121.839 119.914 -0.184 0.000 2.867 42 V HA -0.093 4.022 4.120 -0.008 0.000 0.260 42 V C 1.564 177.463 176.094 -0.325 0.000 1.099 42 V CA 1.431 63.564 62.300 -0.279 0.000 1.122 42 V CB -0.625 30.969 31.823 -0.381 0.000 0.708 42 V HN 0.773 nan 8.190 nan 0.000 0.490 43 H N -0.054 118.999 119.070 -0.028 0.000 2.529 43 H HA 0.320 4.871 4.556 -0.009 0.000 0.277 43 H C 0.678 175.992 175.328 -0.024 0.000 1.004 43 H CA -0.231 55.804 56.048 -0.022 0.000 1.167 43 H CB 0.178 29.928 29.762 -0.020 0.000 1.445 43 H HN 0.591 nan 8.280 nan 0.000 0.554 44 E N 1.100 121.324 120.200 0.040 0.000 2.398 44 E HA 0.309 4.654 4.350 -0.008 0.000 0.263 44 E C 0.328 176.932 176.600 0.007 0.000 1.046 44 E CA -0.373 56.037 56.400 0.017 0.000 0.908 44 E CB 1.294 30.989 29.700 -0.009 0.000 0.963 44 E HN 0.239 nan 8.360 nan 0.000 0.431 45 A N 2.635 125.456 122.820 0.002 0.000 2.555 45 A HA -0.017 4.298 4.320 -0.008 0.000 0.233 45 A C -0.035 177.538 177.584 -0.019 0.000 1.060 45 A CA -0.253 51.779 52.037 -0.009 0.000 0.759 45 A CB 0.093 19.085 19.000 -0.014 0.000 0.995 45 A HN 0.516 nan 8.150 nan 0.000 0.506 46 L N 1.400 122.610 121.223 -0.023 0.000 2.500 46 L HA 0.179 4.514 4.340 -0.008 0.000 0.272 46 L C 0.636 177.485 176.870 -0.035 0.000 1.149 46 L CA 0.400 55.222 54.840 -0.030 0.000 0.897 46 L CB 0.224 42.264 42.059 -0.031 0.000 1.178 46 L HN 0.750 nan 8.230 nan 0.000 0.473 47 E N 6.151 126.328 120.200 -0.038 0.000 2.129 47 E HA 0.103 4.448 4.350 -0.008 0.000 0.283 47 E C -0.507 176.066 176.600 -0.045 0.000 1.080 47 E CA -0.355 56.018 56.400 -0.045 0.000 0.867 47 E CB 0.649 30.322 29.700 -0.046 0.000 1.056 47 E HN 0.747 nan 8.360 nan 0.000 0.404 48 M N 6.043 125.615 119.600 -0.047 0.000 2.105 48 M HA 0.221 4.696 4.480 -0.008 0.000 0.350 48 M C -0.855 175.422 176.300 -0.037 0.000 1.308 48 M CA -0.245 55.029 55.300 -0.043 0.000 1.108 48 M CB 0.249 32.828 32.600 -0.035 0.000 1.622 48 M HN 0.343 nan 8.290 nan 0.000 0.468 49 R N 3.268 123.750 120.500 -0.031 0.000 2.778 49 R HA 0.288 4.623 4.340 -0.008 0.000 0.277 49 R C -0.141 176.174 176.300 0.025 0.000 0.977 49 R CA -0.702 55.390 56.100 -0.012 0.000 0.950 49 R CB 1.312 31.602 30.300 -0.016 0.000 1.165 49 R HN 0.691 nan 8.270 nan 0.000 0.474 50 D N 0.569 121.021 120.400 0.088 0.000 2.162 50 D HA 0.010 4.645 4.640 -0.008 0.000 0.203 50 D C 1.111 177.481 176.300 0.116 0.000 0.967 50 D CA 1.467 55.584 54.000 0.195 0.000 0.840 50 D CB 0.109 41.054 40.800 0.243 0.000 0.972 50 D HN 0.914 nan 8.370 nan 0.000 0.482 51 G N 1.494 110.346 108.800 0.085 0.000 2.168 51 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.257 51 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.257 51 G C -0.002 174.945 174.900 0.077 0.000 0.997 51 G CA 0.407 45.545 45.100 0.063 0.000 0.708 51 G HN 0.349 nan 8.290 nan 0.000 0.520 52 D N 0.227 120.693 120.400 0.110 0.000 2.359 52 D HA 0.327 4.962 4.640 -0.008 0.000 0.250 52 D C 1.586 177.936 176.300 0.085 0.000 1.264 52 D CA -0.461 53.597 54.000 0.097 0.000 0.911 52 D CB 0.527 41.396 40.800 0.114 0.000 1.056 52 D HN 0.001 nan 8.370 nan 0.000 0.499 53 K N 1.483 121.918 120.400 0.058 0.000 2.442 53 K HA -0.077 4.238 4.320 -0.008 0.000 0.198 53 K C 1.541 178.162 176.600 0.035 0.000 1.042 53 K CA 0.471 56.788 56.287 0.049 0.000 0.958 53 K CB -0.200 32.321 32.500 0.035 0.000 0.766 53 K HN 0.470 nan 8.250 nan 0.000 0.474 54 S N -0.193 115.521 115.700 0.022 0.000 2.593 54 S HA 0.092 4.556 4.470 -0.008 0.000 0.217 54 S C 0.300 174.873 174.600 -0.046 0.000 0.966 54 S CA -0.101 58.094 58.200 -0.009 0.000 0.914 54 S CB 0.240 63.431 63.200 -0.014 0.000 0.776 54 S HN -0.108 nan 8.310 nan 0.000 0.523 55 K N 0.801 121.192 120.400 -0.015 0.000 2.507 55 K HA 0.181 4.495 4.320 -0.008 0.000 0.251 55 K C -0.896 175.778 176.600 0.124 0.000 0.943 55 K CA -0.467 55.761 56.287 -0.099 0.000 0.794 55 K CB 0.923 33.348 32.500 -0.126 0.000 1.188 55 K HN 0.243 nan 8.250 nan 0.000 0.428 56 W N 3.869 125.191 121.300 0.037 0.000 4.435 56 W HA -0.236 4.418 4.660 -0.009 0.000 0.351 56 W C 0.101 176.640 176.519 0.033 0.000 1.319 56 W CA 0.490 57.861 57.345 0.043 0.000 0.791 56 W CB -1.821 27.651 29.460 0.019 0.000 2.419 56 W HN 0.806 nan 8.180 nan 0.000 1.406 57 M N -1.672 118.037 119.600 0.182 0.000 2.612 57 M HA -0.265 4.210 4.480 -0.008 0.000 0.194 57 M C 1.415 177.787 176.300 0.120 0.000 0.530 57 M CA 2.372 57.746 55.300 0.124 0.000 0.548 57 M CB -2.597 30.071 32.600 0.114 0.000 2.013 57 M HN 1.069 nan 8.290 nan 0.000 0.711 58 G N -0.288 108.601 108.800 0.147 0.000 2.159 58 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.256 58 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.256 58 G C 0.611 175.582 174.900 0.119 0.000 0.977 58 G CA 0.690 45.864 45.100 0.123 0.000 0.652 58 G HN 0.551 nan 8.290 nan 0.000 0.531 59 K N 0.764 121.249 120.400 0.141 0.000 2.493 59 K HA 0.393 4.708 4.320 -0.008 0.000 0.207 59 K C 1.497 178.080 176.600 -0.029 0.000 1.033 59 K CA 0.106 56.424 56.287 0.052 0.000 1.161 59 K CB 0.594 33.113 32.500 0.031 0.000 0.873 59 K HN 0.401 nan 8.250 nan 0.000 0.491 60 G N 0.643 109.487 108.800 0.074 0.000 2.559 60 G HA2 0.107 4.061 3.960 -0.008 0.000 0.235 60 G HA3 0.107 4.061 3.960 -0.008 0.000 0.235 60 G C 0.615 175.410 174.900 -0.175 0.000 1.266 60 G CA -0.342 44.697 45.100 -0.101 0.000 0.847 60 G HN 0.158 nan 8.290 nan 0.000 0.583 61 V N 0.670 120.384 119.914 -0.333 0.000 3.006 61 V HA 0.297 4.412 4.120 -0.008 0.000 0.357 61 V C 1.707 177.704 176.094 -0.162 0.000 1.377 61 V CA -0.215 61.961 62.300 -0.207 0.000 1.198 61 V CB -0.514 31.156 31.823 -0.255 0.000 1.216 61 V HN 0.645 nan 8.190 nan 0.000 0.520 62 L N -0.300 120.847 121.223 -0.127 0.000 2.042 62 L HA -0.141 4.193 4.340 -0.008 0.000 0.210 62 L C 2.646 179.437 176.870 -0.132 0.000 1.076 62 L CA 2.375 57.142 54.840 -0.121 0.000 0.749 62 L CB -0.724 41.283 42.059 -0.086 0.000 0.893 62 L HN 0.472 nan 8.230 nan 0.000 0.432 63 H N -0.631 118.414 119.070 -0.041 0.000 2.357 63 H HA -0.092 4.459 4.556 -0.008 0.000 0.301 63 H C 2.306 177.603 175.328 -0.053 0.000 1.082 63 H CA 1.429 57.456 56.048 -0.035 0.000 1.342 63 H CB -0.046 29.701 29.762 -0.025 0.000 1.389 63 H HN 0.348 nan 8.280 nan 0.000 0.511 64 A N 0.267 123.116 122.820 0.048 0.000 1.902 64 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 64 A C 2.544 180.092 177.584 -0.060 0.000 1.181 64 A CA 1.584 53.610 52.037 -0.018 0.000 0.623 64 A CB -0.809 18.161 19.000 -0.051 0.000 0.818 64 A HN 0.246 nan 8.150 nan 0.000 0.443 65 V N 0.228 120.084 119.914 -0.096 0.000 2.407 65 V HA -0.276 3.839 4.120 -0.008 0.000 0.248 65 V C 2.531 178.560 176.094 -0.109 0.000 1.055 65 V CA 2.398 64.616 62.300 -0.136 0.000 1.049 65 V CB -0.636 31.084 31.823 -0.172 0.000 0.662 65 V HN 0.690 nan 8.190 nan 0.000 0.455 66 K N 0.146 120.501 120.400 -0.075 0.000 2.057 66 K HA -0.211 4.104 4.320 -0.008 0.000 0.207 66 K C 2.023 178.610 176.600 -0.021 0.000 1.049 66 K CA 1.710 57.969 56.287 -0.047 0.000 0.931 66 K CB -0.155 32.319 32.500 -0.043 0.000 0.714 66 K HN 0.417 nan 8.250 nan 0.000 0.440 67 N N 0.398 119.091 118.700 -0.011 0.000 2.166 67 N HA -0.133 4.602 4.740 -0.008 0.000 0.186 67 N C 1.742 177.247 175.510 -0.008 0.000 1.019 67 N CA 1.093 54.143 53.050 -0.001 0.000 0.856 67 N CB -0.230 38.257 38.487 0.001 0.000 0.993 67 N HN 0.017 nan 8.380 nan 0.000 0.426 68 V N 1.779 121.671 119.914 -0.036 0.000 2.270 68 V HA -0.174 3.941 4.120 -0.008 0.000 0.245 68 V C 1.923 178.004 176.094 -0.022 0.000 1.043 68 V CA 1.441 63.716 62.300 -0.042 0.000 1.014 68 V CB -0.461 31.305 31.823 -0.095 0.000 0.645 68 V HN 0.308 nan 8.190 nan 0.000 0.447 69 N N 0.102 118.777 118.700 -0.042 0.000 2.270 69 N HA -0.116 4.619 4.740 -0.008 0.000 0.181 69 N C 1.338 176.866 175.510 0.030 0.000 1.016 69 N CA 1.514 54.559 53.050 -0.008 0.000 0.870 69 N CB -0.168 38.300 38.487 -0.030 0.000 0.979 69 N HN 0.495 nan 8.380 nan 0.000 0.431 70 D N -1.192 119.222 120.400 0.023 0.000 2.423 70 D HA 0.131 4.766 4.640 -0.008 0.000 0.208 70 D C 1.627 177.953 176.300 0.044 0.000 1.068 70 D CA 0.182 54.202 54.000 0.034 0.000 0.860 70 D CB 0.844 41.658 40.800 0.023 0.000 0.992 70 D HN -0.024 nan 8.370 nan 0.000 0.504 71 V N -0.180 119.762 119.914 0.045 0.000 2.950 71 V HA 0.141 4.255 4.120 -0.008 0.000 0.231 71 V C 2.106 178.254 176.094 0.090 0.000 1.205 71 V CA 0.069 62.400 62.300 0.053 0.000 1.239 71 V CB 0.154 31.994 31.823 0.029 0.000 1.050 71 V HN 0.005 nan 8.190 nan 0.000 0.498 72 I N 1.133 121.760 120.570 0.094 0.000 2.163 72 I HA -0.156 4.009 4.170 -0.008 0.000 0.240 72 I C 2.742 179.009 176.117 0.251 0.000 1.081 72 I CA 1.622 63.029 61.300 0.178 0.000 1.353 72 I CB -0.528 37.549 38.000 0.128 0.000 1.054 72 I HN 0.309 nan 8.210 nan 0.000 0.407 73 A N 1.751 124.660 122.820 0.147 0.000 1.865 73 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 73 A C 0.155 177.848 177.584 0.181 0.000 1.191 73 A CA 1.998 54.118 52.037 0.138 0.000 0.623 73 A CB -2.110 16.939 19.000 0.083 0.000 0.826 73 A HN 0.293 nan 8.150 nan 0.000 0.444 74 P HA -0.121 nan 4.420 nan 0.000 0.216 74 P C 1.599 178.995 177.300 0.161 0.000 1.153 74 P CA 2.008 65.186 63.100 0.129 0.000 0.848 74 P CB -0.205 31.554 31.700 0.098 0.000 0.787 75 A N -0.745 122.211 122.820 0.226 0.000 1.898 75 A HA -0.162 4.153 4.320 -0.008 0.000 0.216 75 A C 2.179 179.946 177.584 0.304 0.000 1.181 75 A CA 1.154 53.378 52.037 0.311 0.000 0.620 75 A CB -1.793 17.447 19.000 0.400 0.000 0.819 75 A HN 0.083 nan 8.150 nan 0.000 0.442 76 F N 1.148 121.200 119.950 0.170 0.000 2.069 76 F HA -0.222 4.300 4.527 -0.008 0.000 0.298 76 F C 2.470 178.140 175.800 -0.218 0.000 1.113 76 F CA 2.409 60.293 58.000 -0.194 0.000 1.214 76 F CB -0.316 38.684 39.000 0.001 0.000 0.978 76 F HN 0.127 nan 8.300 nan 0.000 0.474 77 V N -1.675 118.365 119.914 0.211 0.000 2.407 77 V HA -0.259 3.856 4.120 -0.008 0.000 0.248 77 V C 2.180 178.272 176.094 -0.004 0.000 1.055 77 V CA 2.132 64.502 62.300 0.117 0.000 1.049 77 V CB -1.182 30.711 31.823 0.115 0.000 0.662 77 V HN 0.272 nan 8.190 nan 0.000 0.455 78 K N 0.801 121.198 120.400 -0.005 0.000 2.362 78 K HA 0.152 4.467 4.320 -0.008 0.000 0.200 78 K C 2.067 178.613 176.600 -0.090 0.000 1.046 78 K CA 1.184 57.458 56.287 -0.021 0.000 0.952 78 K CB -0.335 32.179 32.500 0.024 0.000 0.753 78 K HN 0.629 nan 8.250 nan 0.000 0.466 79 A N 0.554 123.240 122.820 -0.224 0.000 2.218 79 A HA 0.020 4.335 4.320 -0.008 0.000 0.209 79 A C -0.091 177.319 177.584 -0.290 0.000 1.168 79 A CA 0.059 51.906 52.037 -0.317 0.000 0.804 79 A CB -0.302 18.280 19.000 -0.696 0.000 0.834 79 A HN 0.493 nan 8.150 nan 0.000 0.482 80 N N -0.330 118.230 118.700 -0.234 0.000 2.671 80 N HA -0.144 4.591 4.740 -0.008 0.000 0.261 80 N C -0.864 174.526 175.510 -0.200 0.000 1.053 80 N CA 0.361 53.314 53.050 -0.161 0.000 0.732 80 N CB -0.821 37.607 38.487 -0.099 0.000 0.887 80 N HN 0.534 nan 8.380 nan 0.000 0.546 81 I N 0.360 120.752 120.570 -0.297 0.000 2.472 81 I HA 0.069 4.234 4.170 -0.008 0.000 0.290 81 I C 0.699 176.736 176.117 -0.133 0.000 1.016 81 I CA -0.414 60.703 61.300 -0.305 0.000 1.348 81 I CB 0.935 38.567 38.000 -0.613 0.000 1.417 81 I HN 0.081 nan 8.210 nan 0.000 0.521 82 D N 5.057 125.403 120.400 -0.090 0.000 2.365 82 D HA 0.091 4.726 4.640 -0.008 0.000 0.237 82 D C 0.998 177.296 176.300 -0.004 0.000 1.190 82 D CA -0.408 53.570 54.000 -0.037 0.000 0.867 82 D CB 1.303 42.085 40.800 -0.030 0.000 1.050 82 D HN 0.342 nan 8.370 nan 0.000 0.491 83 V N 2.491 122.413 119.914 0.014 0.000 2.720 83 V HA -0.166 3.949 4.120 -0.008 0.000 0.256 83 V C 1.891 178.006 176.094 0.035 0.000 1.082 83 V CA 1.090 63.415 62.300 0.042 0.000 1.101 83 V CB -0.711 31.117 31.823 0.008 0.000 0.693 83 V HN 0.388 nan 8.190 nan 0.000 0.479 84 K N 0.549 120.954 120.400 0.008 0.000 2.211 84 K HA -0.084 4.231 4.320 -0.008 0.000 0.203 84 K C 0.965 177.633 176.600 0.114 0.000 1.050 84 K CA 1.173 57.491 56.287 0.052 0.000 0.945 84 K CB -0.195 32.314 32.500 0.014 0.000 0.732 84 K HN 0.460 nan 8.250 nan 0.000 0.451 85 D N 1.190 121.628 120.400 0.064 0.000 2.517 85 D HA -0.021 4.614 4.640 -0.008 0.000 0.220 85 D C 0.848 177.187 176.300 0.065 0.000 1.158 85 D CA 0.093 54.124 54.000 0.053 0.000 0.992 85 D CB 0.927 41.739 40.800 0.020 0.000 1.058 85 D HN -0.039 nan 8.370 nan 0.000 0.516 86 Q N 2.892 122.743 119.800 0.086 0.000 2.124 86 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 86 Q C 1.481 177.523 176.000 0.071 0.000 0.977 86 Q CA 1.559 57.417 55.803 0.092 0.000 0.850 86 Q CB 0.209 28.998 28.738 0.085 0.000 0.901 86 Q HN 0.330 nan 8.270 nan 0.000 0.429 87 K N -0.576 119.853 120.400 0.048 0.000 2.057 87 K HA -0.105 4.209 4.320 -0.008 0.000 0.207 87 K C 2.019 178.647 176.600 0.046 0.000 1.049 87 K CA 1.156 57.467 56.287 0.039 0.000 0.931 87 K CB -0.245 32.269 32.500 0.023 0.000 0.714 87 K HN 0.282 nan 8.250 nan 0.000 0.440 88 A N 1.054 123.897 122.820 0.038 0.000 1.898 88 A HA -0.104 4.211 4.320 -0.008 0.000 0.216 88 A C 2.378 179.994 177.584 0.053 0.000 1.181 88 A CA 1.217 53.271 52.037 0.029 0.000 0.620 88 A CB -0.658 18.338 19.000 -0.007 0.000 0.819 88 A HN 0.055 nan 8.150 nan 0.000 0.442 89 V N 0.776 120.732 119.914 0.071 0.000 2.252 89 V HA -0.298 3.817 4.120 -0.008 0.000 0.249 89 V C 2.132 178.365 176.094 0.231 0.000 1.056 89 V CA 2.535 64.929 62.300 0.157 0.000 1.022 89 V CB -0.680 31.273 31.823 0.216 0.000 0.641 89 V HN 0.532 nan 8.190 nan 0.000 0.445 90 D N -0.983 119.510 120.400 0.155 0.000 2.213 90 D HA -0.080 4.555 4.640 -0.008 0.000 0.205 90 D C 1.902 178.262 176.300 0.100 0.000 0.961 90 D CA 0.747 54.824 54.000 0.128 0.000 0.853 90 D CB -0.295 40.552 40.800 0.078 0.000 0.967 90 D HN 0.386 nan 8.370 nan 0.000 0.496 91 D N 0.388 120.840 120.400 0.087 0.000 2.116 91 D HA -0.175 4.460 4.640 -0.008 0.000 0.193 91 D C 1.801 178.149 176.300 0.080 0.000 0.998 91 D CA 0.561 54.599 54.000 0.063 0.000 0.836 91 D CB -0.454 40.378 40.800 0.053 0.000 0.951 91 D HN 0.188 nan 8.370 nan 0.000 0.449 92 F N 1.199 121.139 119.950 -0.017 0.000 2.069 92 F HA -0.162 4.360 4.527 -0.008 0.000 0.298 92 F C 2.193 178.005 175.800 0.020 0.000 1.113 92 F CA 1.283 59.265 58.000 -0.030 0.000 1.214 92 F CB -0.399 38.534 39.000 -0.111 0.000 0.978 92 F HN -0.101 nan 8.300 nan 0.000 0.474 93 L N -0.033 121.262 121.223 0.120 0.000 2.046 93 L HA -0.238 4.097 4.340 -0.008 0.000 0.208 93 L C 2.514 179.337 176.870 -0.079 0.000 1.077 93 L CA 1.477 56.334 54.840 0.029 0.000 0.747 93 L CB -0.703 41.460 42.059 0.174 0.000 0.896 93 L HN 0.212 nan 8.230 nan 0.000 0.432 94 I N -1.081 119.467 120.570 -0.038 0.000 2.226 94 I HA -0.297 3.868 4.170 -0.008 0.000 0.245 94 I C 2.833 178.897 176.117 -0.088 0.000 1.100 94 I CA 1.344 62.615 61.300 -0.049 0.000 1.374 94 I CB -0.293 37.693 38.000 -0.022 0.000 1.057 94 I HN 0.214 nan 8.210 nan 0.000 0.413 95 S N 0.923 116.552 115.700 -0.118 0.000 2.382 95 S HA -0.179 4.286 4.470 -0.008 0.000 0.228 95 S C 2.010 176.495 174.600 -0.192 0.000 1.027 95 S CA 1.220 59.338 58.200 -0.137 0.000 0.991 95 S CB -0.278 62.844 63.200 -0.130 0.000 0.823 95 S HN 0.311 nan 8.310 nan 0.000 0.469 96 L N 2.170 123.205 121.223 -0.314 0.000 2.046 96 L HA -0.048 4.287 4.340 -0.008 0.000 0.208 96 L C 2.185 178.957 176.870 -0.164 0.000 1.077 96 L CA 2.428 57.081 54.840 -0.312 0.000 0.747 96 L CB -0.830 40.942 42.059 -0.477 0.000 0.896 96 L HN 0.422 nan 8.230 nan 0.000 0.432 97 D N -0.835 119.488 120.400 -0.128 0.000 2.097 97 D HA -0.133 4.502 4.640 -0.008 0.000 0.197 97 D C 1.603 177.863 176.300 -0.066 0.000 0.984 97 D CA 1.360 55.314 54.000 -0.078 0.000 0.826 97 D CB 0.101 40.866 40.800 -0.059 0.000 0.973 97 D HN 0.483 nan 8.370 nan 0.000 0.460 98 G N 0.699 109.458 108.800 -0.069 0.000 2.155 98 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.257 98 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.257 98 G C 0.470 175.345 174.900 -0.041 0.000 0.983 98 G CA 1.145 46.211 45.100 -0.057 0.000 0.676 98 G HN 0.733 nan 8.290 nan 0.000 0.528 99 T N -3.728 110.803 114.554 -0.038 0.000 2.908 99 T HA 0.831 5.176 4.350 -0.008 0.000 0.290 99 T C 1.417 176.102 174.700 -0.025 0.000 1.034 99 T CA 0.288 62.370 62.100 -0.029 0.000 1.010 99 T CB 1.957 70.809 68.868 -0.027 0.000 1.068 99 T HN 1.342 nan 8.240 nan 0.000 0.481 100 A N 1.541 124.349 122.820 -0.020 0.000 1.883 100 A HA -0.107 4.208 4.320 -0.008 0.000 0.217 100 A C 1.963 179.539 177.584 -0.013 0.000 1.186 100 A CA 1.789 53.816 52.037 -0.016 0.000 0.624 100 A CB -1.032 17.961 19.000 -0.011 0.000 0.822 100 A HN 0.951 nan 8.150 nan 0.000 0.444 101 N N -1.172 117.522 118.700 -0.010 0.000 2.235 101 N HA 0.075 4.810 4.740 -0.008 0.000 0.209 101 N C -0.723 174.778 175.510 -0.016 0.000 1.122 101 N CA -0.013 53.033 53.050 -0.007 0.000 0.845 101 N CB -0.061 38.427 38.487 0.001 0.000 1.004 101 N HN 0.312 nan 8.380 nan 0.000 0.499 102 K N -0.017 120.371 120.400 -0.021 0.000 3.096 102 K HA -0.136 4.179 4.320 -0.008 0.000 0.266 102 K C 0.701 177.284 176.600 -0.028 0.000 1.043 102 K CA 0.554 56.825 56.287 -0.026 0.000 0.758 102 K CB -1.781 30.703 32.500 -0.026 0.000 1.260 102 K HN 0.310 nan 8.250 nan 0.000 0.481 103 S N -0.945 114.739 115.700 -0.027 0.000 2.528 103 S HA -0.039 4.426 4.470 -0.008 0.000 0.219 103 S C 1.618 176.198 174.600 -0.033 0.000 0.985 103 S CA 0.596 58.778 58.200 -0.030 0.000 0.914 103 S CB 0.319 63.503 63.200 -0.027 0.000 0.776 103 S HN 0.348 nan 8.310 nan 0.000 0.526 104 K N 2.060 122.441 120.400 -0.032 0.000 2.021 104 K HA 0.272 4.587 4.320 -0.008 0.000 0.205 104 K C 1.729 178.312 176.600 -0.028 0.000 1.047 104 K CA 1.290 57.558 56.287 -0.031 0.000 0.943 104 K CB -0.558 31.923 32.500 -0.032 0.000 0.725 104 K HN 0.434 nan 8.250 nan 0.000 0.439 105 L N -0.899 120.307 121.223 -0.029 0.000 2.463 105 L HA 0.328 4.662 4.340 -0.008 0.000 0.219 105 L C 0.331 177.186 176.870 -0.025 0.000 1.088 105 L CA 0.041 54.868 54.840 -0.023 0.000 0.849 105 L CB 0.027 42.072 42.059 -0.024 0.000 1.012 105 L HN 0.450 nan 8.230 nan 0.000 0.468 106 G N -0.209 108.573 108.800 -0.030 0.000 3.055 106 G HA2 -0.059 3.896 3.960 -0.008 0.000 0.686 106 G HA3 -0.059 3.896 3.960 -0.008 0.000 0.686 106 G C 0.534 175.413 174.900 -0.036 0.000 1.087 106 G CA -0.330 44.749 45.100 -0.034 0.000 0.779 106 G HN 0.145 nan 8.290 nan 0.000 0.599 107 A N 1.914 124.712 122.820 -0.037 0.000 2.024 107 A HA -0.086 4.229 4.320 -0.008 0.000 0.220 107 A C 2.187 179.742 177.584 -0.048 0.000 1.164 107 A CA 2.230 54.244 52.037 -0.038 0.000 0.643 107 A CB -0.341 18.638 19.000 -0.035 0.000 0.806 107 A HN 1.667 nan 8.150 nan 0.000 0.451 108 N N 0.028 118.696 118.700 -0.054 0.000 2.461 108 N HA 0.207 4.942 4.740 -0.008 0.000 0.188 108 N C 1.174 176.641 175.510 -0.073 0.000 1.134 108 N CA 1.095 54.104 53.050 -0.067 0.000 0.878 108 N CB -0.315 38.127 38.487 -0.075 0.000 0.972 108 N HN 0.351 nan 8.380 nan 0.000 0.456 109 A N 0.852 123.636 122.820 -0.060 0.000 1.911 109 A HA 0.269 4.584 4.320 -0.008 0.000 0.212 109 A C 2.190 179.743 177.584 -0.052 0.000 1.189 109 A CA 0.245 52.246 52.037 -0.059 0.000 0.639 109 A CB -0.310 18.664 19.000 -0.043 0.000 0.839 109 A HN 0.186 nan 8.150 nan 0.000 0.449 110 I N -0.663 119.883 120.570 -0.040 0.000 2.333 110 I HA -0.137 4.028 4.170 -0.008 0.000 0.246 110 I C 2.341 178.435 176.117 -0.039 0.000 1.106 110 I CA 0.760 62.046 61.300 -0.024 0.000 1.411 110 I CB -0.093 37.899 38.000 -0.014 0.000 1.082 110 I HN 0.367 nan 8.210 nan 0.000 0.420 111 L N 1.088 122.276 121.223 -0.058 0.000 2.046 111 L HA -0.072 4.262 4.340 -0.008 0.000 0.208 111 L C 2.326 179.130 176.870 -0.111 0.000 1.077 111 L CA 2.163 56.953 54.840 -0.082 0.000 0.747 111 L CB -1.203 40.802 42.059 -0.089 0.000 0.896 111 L HN 0.199 nan 8.230 nan 0.000 0.432 112 G N -0.979 107.758 108.800 -0.104 0.000 2.440 112 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.218 112 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.218 112 G C 1.485 176.321 174.900 -0.108 0.000 1.154 112 G CA 1.229 46.264 45.100 -0.109 0.000 0.767 112 G HN 0.362 nan 8.290 nan 0.000 0.552 113 V N 0.710 120.560 119.914 -0.107 0.000 2.307 113 V HA -0.177 3.938 4.120 -0.008 0.000 0.245 113 V C 2.960 178.995 176.094 -0.099 0.000 1.045 113 V CA 2.141 64.355 62.300 -0.143 0.000 1.024 113 V CB -0.688 31.035 31.823 -0.167 0.000 0.651 113 V HN 0.475 nan 8.190 nan 0.000 0.449 114 S N -0.119 115.550 115.700 -0.051 0.000 2.365 114 S HA -0.182 4.283 4.470 -0.008 0.000 0.225 114 S C 1.935 176.495 174.600 -0.066 0.000 1.039 114 S CA 1.940 60.128 58.200 -0.019 0.000 1.033 114 S CB -0.344 62.840 63.200 -0.026 0.000 0.887 114 S HN 0.511 nan 8.310 nan 0.000 0.447 115 L N 0.782 121.904 121.223 -0.168 0.000 2.072 115 L HA 0.005 4.340 4.340 -0.008 0.000 0.205 115 L C 2.963 179.781 176.870 -0.086 0.000 1.079 115 L CA 1.137 55.805 54.840 -0.286 0.000 0.752 115 L CB -0.765 40.972 42.059 -0.538 0.000 0.906 115 L HN 0.411 nan 8.230 nan 0.000 0.436 116 A N 0.232 123.018 122.820 -0.057 0.000 1.933 116 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 116 A C 2.554 180.139 177.584 0.002 0.000 1.175 116 A CA 1.556 53.602 52.037 0.016 0.000 0.628 116 A CB -0.577 18.431 19.000 0.013 0.000 0.814 116 A HN 0.387 nan 8.150 nan 0.000 0.444 117 A N 0.512 123.320 122.820 -0.019 0.000 1.908 117 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 117 A C 2.535 180.117 177.584 -0.004 0.000 1.181 117 A CA 2.484 54.520 52.037 -0.002 0.000 0.627 117 A CB -1.027 18.018 19.000 0.076 0.000 0.818 117 A HN 1.049 nan 8.150 nan 0.000 0.445 118 S N -0.233 115.513 115.700 0.076 0.000 2.402 118 S HA -0.174 4.291 4.470 -0.008 0.000 0.229 118 S C 2.013 176.658 174.600 0.075 0.000 1.021 118 S CA 1.152 59.461 58.200 0.182 0.000 0.974 118 S CB -0.463 62.931 63.200 0.323 0.000 0.800 118 S HN 0.623 nan 8.310 nan 0.000 0.484 119 R N 1.424 121.943 120.500 0.031 0.000 2.066 119 R HA 0.100 4.435 4.340 -0.008 0.000 0.232 119 R C 2.843 178.815 176.300 -0.546 0.000 1.131 119 R CA 1.249 57.306 56.100 -0.070 0.000 0.955 119 R CB -0.911 29.460 30.300 0.117 0.000 0.851 119 R HN 0.569 nan 8.270 nan 0.000 0.432 120 A N 1.472 123.824 122.820 -0.780 0.000 1.940 120 A HA -0.170 4.145 4.320 -0.008 0.000 0.219 120 A C 2.384 179.564 177.584 -0.674 0.000 1.176 120 A CA 1.870 53.171 52.037 -1.225 0.000 0.631 120 A CB -0.609 18.037 19.000 -0.590 0.000 0.814 120 A HN 0.419 nan 8.150 nan 0.000 0.446 121 A N -0.225 122.331 122.820 -0.440 0.000 1.873 121 A HA 0.192 4.507 4.320 -0.008 0.000 0.215 121 A C 2.536 179.764 177.584 -0.593 0.000 1.186 121 A CA 2.054 53.819 52.037 -0.454 0.000 0.616 121 A CB -1.103 17.638 19.000 -0.433 0.000 0.823 121 A HN 1.105 nan 8.150 nan 0.000 0.442 122 A N -0.042 122.420 122.820 -0.596 0.000 1.908 122 A HA 0.094 4.408 4.320 -0.008 0.000 0.218 122 A C 2.506 179.940 177.584 -0.249 0.000 1.181 122 A CA 2.307 54.110 52.037 -0.389 0.000 0.627 122 A CB -1.048 17.847 19.000 -0.174 0.000 0.818 122 A HN 1.088 nan 8.150 nan 0.000 0.445 123 A N -0.504 122.157 122.820 -0.266 0.000 1.902 123 A HA -0.197 4.118 4.320 -0.008 0.000 0.217 123 A C 2.039 179.561 177.584 -0.103 0.000 1.181 123 A CA 1.801 53.764 52.037 -0.123 0.000 0.623 123 A CB -0.581 18.383 19.000 -0.060 0.000 0.818 123 A HN 0.676 nan 8.150 nan 0.000 0.443 124 E N -0.034 120.062 120.200 -0.174 0.000 2.118 124 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 124 E C 1.587 178.133 176.600 -0.091 0.000 0.992 124 E CA 1.453 57.787 56.400 -0.109 0.000 0.804 124 E CB -0.077 29.546 29.700 -0.127 0.000 0.741 124 E HN 0.629 nan 8.360 nan 0.000 0.458 125 K N 0.231 120.554 120.400 -0.128 0.000 2.426 125 K HA 0.036 4.351 4.320 -0.008 0.000 0.193 125 K C 0.318 176.880 176.600 -0.062 0.000 1.028 125 K CA 0.275 56.508 56.287 -0.090 0.000 1.047 125 K CB -0.069 32.366 32.500 -0.109 0.000 0.821 125 K HN 0.180 nan 8.250 nan 0.000 0.513 126 N N 0.981 119.644 118.700 -0.061 0.000 2.725 126 N HA -0.173 4.562 4.740 -0.008 0.000 0.251 126 N C -0.973 174.507 175.510 -0.049 0.000 1.031 126 N CA 0.242 53.269 53.050 -0.039 0.000 0.720 126 N CB -0.668 37.807 38.487 -0.019 0.000 0.930 126 N HN 0.082 nan 8.380 nan 0.000 0.543 127 V N -2.406 117.462 119.914 -0.076 0.000 3.001 127 V HA 0.811 4.926 4.120 -0.008 0.000 0.314 127 V C -2.398 173.607 176.094 -0.149 0.000 1.099 127 V CA -1.821 60.416 62.300 -0.104 0.000 0.989 127 V CB 1.718 33.486 31.823 -0.091 0.000 1.040 127 V HN -0.085 nan 8.190 nan 0.000 0.434 128 P HA 0.186 nan 4.420 nan 0.000 0.269 128 P C 0.667 177.759 177.300 -0.348 0.000 1.215 128 P CA -0.292 62.608 63.100 -0.333 0.000 0.780 128 P CB 0.634 31.958 31.700 -0.627 0.000 0.898 129 L N 3.450 124.572 121.223 -0.168 0.000 2.043 129 L HA -0.224 4.111 4.340 -0.008 0.000 0.212 129 L C 2.185 179.007 176.870 -0.081 0.000 1.075 129 L CA 1.970 56.775 54.840 -0.058 0.000 0.752 129 L CB -1.748 40.310 42.059 -0.001 0.000 0.891 129 L HN 0.506 nan 8.230 nan 0.000 0.432 130 Y N -1.477 118.792 120.300 -0.052 0.000 2.274 130 Y HA -0.110 4.435 4.550 -0.009 0.000 0.290 130 Y C 2.239 178.164 175.900 0.043 0.000 1.145 130 Y CA 1.269 59.336 58.100 -0.056 0.000 1.203 130 Y CB -1.107 37.288 38.460 -0.109 0.000 0.984 130 Y HN 0.096 nan 8.280 nan 0.000 0.533 131 K N -0.319 119.846 120.400 -0.392 0.000 2.057 131 K HA -0.206 4.109 4.320 -0.008 0.000 0.206 131 K C 2.028 178.651 176.600 0.038 0.000 1.050 131 K CA 1.607 57.846 56.287 -0.079 0.000 0.935 131 K CB -0.450 31.913 32.500 -0.227 0.000 0.715 131 K HN 0.441 nan 8.250 nan 0.000 0.439 132 H N 1.310 120.326 119.070 -0.091 0.000 2.387 132 H HA -0.024 4.528 4.556 -0.007 0.000 0.299 132 H C 1.752 177.085 175.328 0.008 0.000 1.090 132 H CA 1.415 57.441 56.048 -0.037 0.000 1.332 132 H CB -0.176 29.555 29.762 -0.051 0.000 1.386 132 H HN 0.042 nan 8.280 nan 0.000 0.516 133 L N -0.490 120.680 121.223 -0.088 0.000 2.093 133 L HA -0.071 4.264 4.340 -0.008 0.000 0.208 133 L C 2.821 179.662 176.870 -0.047 0.000 1.085 133 L CA 0.841 55.616 54.840 -0.108 0.000 0.755 133 L CB -0.699 41.335 42.059 -0.041 0.000 0.904 133 L HN 0.404 nan 8.230 nan 0.000 0.435 134 A N 0.178 123.019 122.820 0.035 0.000 1.908 134 A HA -0.241 4.074 4.320 -0.008 0.000 0.218 134 A C 1.907 179.485 177.584 -0.011 0.000 1.181 134 A CA 2.023 54.091 52.037 0.051 0.000 0.627 134 A CB -0.508 18.573 19.000 0.136 0.000 0.818 134 A HN 0.334 nan 8.150 nan 0.000 0.445 135 D N 0.205 120.586 120.400 -0.031 0.000 2.092 135 D HA -0.147 4.487 4.640 -0.008 0.000 0.193 135 D C 1.926 178.177 176.300 -0.082 0.000 0.994 135 D CA 1.233 55.206 54.000 -0.045 0.000 0.828 135 D CB -0.475 40.317 40.800 -0.013 0.000 0.963 135 D HN 0.441 nan 8.370 nan 0.000 0.450 136 L N 0.692 121.809 121.223 -0.177 0.000 2.127 136 L HA -0.144 4.191 4.340 -0.008 0.000 0.211 136 L C 2.102 178.938 176.870 -0.057 0.000 1.089 136 L CA 1.408 56.161 54.840 -0.146 0.000 0.757 136 L CB -0.381 41.546 42.059 -0.220 0.000 0.899 136 L HN 0.089 nan 8.230 nan 0.000 0.434 137 S N -2.063 113.617 115.700 -0.034 0.000 2.540 137 S HA 0.080 4.545 4.470 -0.008 0.000 0.218 137 S C 0.701 175.308 174.600 0.013 0.000 0.977 137 S CA -0.494 57.712 58.200 0.009 0.000 0.918 137 S CB 0.085 63.312 63.200 0.044 0.000 0.806 137 S HN 0.293 nan 8.310 nan 0.000 0.496 138 K N 1.430 121.824 120.400 -0.009 0.000 3.071 138 K HA -0.124 4.191 4.320 -0.008 0.000 0.262 138 K C -0.703 175.884 176.600 -0.022 0.000 0.977 138 K CA 0.586 56.864 56.287 -0.015 0.000 0.721 138 K CB -2.364 30.130 32.500 -0.010 0.000 1.293 138 K HN 0.482 nan 8.250 nan 0.000 0.475 139 S N 0.759 116.444 115.700 -0.026 0.000 2.610 139 S HA 0.202 4.667 4.470 -0.008 0.000 0.273 139 S C 0.344 174.881 174.600 -0.105 0.000 1.274 139 S CA -0.896 57.273 58.200 -0.052 0.000 1.023 139 S CB 1.703 64.889 63.200 -0.023 0.000 0.962 139 S HN 0.319 nan 8.310 nan 0.000 0.523 140 K N 1.015 121.335 120.400 -0.134 0.000 2.401 140 K HA 0.128 4.442 4.320 -0.008 0.000 0.278 140 K C 0.485 176.905 176.600 -0.300 0.000 1.018 140 K CA 0.138 56.321 56.287 -0.172 0.000 0.981 140 K CB 0.272 32.686 32.500 -0.143 0.000 0.933 140 K HN 0.734 nan 8.250 nan 0.000 0.477 141 T N -0.505 113.824 114.554 -0.375 0.000 3.339 141 T HA 0.183 4.528 4.350 -0.008 0.000 0.292 141 T C -0.773 173.666 174.700 -0.435 0.000 1.012 141 T CA -0.573 61.065 62.100 -0.770 0.000 0.937 141 T CB -0.157 68.198 68.868 -0.855 0.000 1.164 141 T HN 0.359 nan 8.240 nan 0.000 0.509 142 S N 1.875 117.443 115.700 -0.220 0.000 2.312 142 S HA 0.525 4.990 4.470 -0.008 0.000 0.173 142 S C -2.895 171.672 174.600 -0.055 0.000 1.488 142 S CA -0.979 57.168 58.200 -0.088 0.000 1.239 142 S CB 0.990 64.156 63.200 -0.056 0.000 1.215 142 S HN 0.377 nan 8.310 nan 0.000 0.438 143 P HA 0.478 nan 4.420 nan 0.000 0.283 143 P C -0.698 176.577 177.300 -0.042 0.000 1.278 143 P CA -0.727 62.379 63.100 0.009 0.000 0.834 143 P CB 0.677 32.413 31.700 0.061 0.000 1.150 144 Y N -0.994 119.314 120.300 0.014 0.000 2.511 144 Y HA 0.201 4.747 4.550 -0.007 0.000 0.347 144 Y C 0.906 176.801 175.900 -0.008 0.000 1.257 144 Y CA 0.234 58.336 58.100 0.003 0.000 1.469 144 Y CB 0.296 38.755 38.460 -0.003 0.000 1.353 144 Y HN -0.051 nan 8.280 nan 0.000 0.617 145 V N 4.103 124.105 119.914 0.146 0.000 2.487 145 V HA 0.296 4.411 4.120 -0.008 0.000 0.298 145 V C -0.358 175.775 176.094 0.066 0.000 1.028 145 V CA -1.009 61.338 62.300 0.078 0.000 0.860 145 V CB 1.277 33.114 31.823 0.023 0.000 0.991 145 V HN 0.496 nan 8.190 nan 0.000 0.427 146 L N 7.335 128.606 121.223 0.081 0.000 2.334 146 L HA 0.528 4.863 4.340 -0.008 0.000 0.277 146 L C -2.225 174.713 176.870 0.112 0.000 1.075 146 L CA -1.705 53.184 54.840 0.082 0.000 0.804 146 L CB 1.520 43.683 42.059 0.174 0.000 1.174 146 L HN 0.392 nan 8.230 nan 0.000 0.438 147 P HA 0.141 nan 4.420 nan 0.000 0.282 147 P C -0.548 176.930 177.300 0.295 0.000 1.249 147 P CA -0.422 62.756 63.100 0.129 0.000 0.806 147 P CB 1.483 33.250 31.700 0.111 0.000 0.984 148 V N 5.054 125.031 119.914 0.105 0.000 2.485 148 V HA 0.074 4.189 4.120 -0.008 0.000 0.287 148 V C -1.629 174.611 176.094 0.243 0.000 1.022 148 V CA -0.950 61.454 62.300 0.174 0.000 1.067 148 V CB -0.078 31.693 31.823 -0.087 0.000 0.967 148 V HN 0.581 nan 8.190 nan 0.000 0.479 149 P HA 0.238 nan 4.420 nan 0.000 0.282 149 P C -0.892 176.415 177.300 0.011 0.000 1.274 149 P CA -0.287 62.922 63.100 0.182 0.000 0.770 149 P CB 0.388 32.175 31.700 0.144 0.000 0.867 150 F N 3.768 123.684 119.950 -0.056 0.000 2.413 150 F HA 0.274 4.795 4.527 -0.009 0.000 0.359 150 F C 0.735 176.492 175.800 -0.071 0.000 1.122 150 F CA -0.188 57.762 58.000 -0.082 0.000 1.160 150 F CB 0.367 39.308 39.000 -0.098 0.000 1.146 150 F HN 0.077 nan 8.300 nan 0.000 0.514 151 L N 3.970 125.209 121.223 0.027 0.000 2.265 151 L HA 0.298 4.633 4.340 -0.008 0.000 0.289 151 L C 0.539 177.432 176.870 0.038 0.000 1.033 151 L CA -0.311 54.525 54.840 -0.007 0.000 0.814 151 L CB 0.944 42.962 42.059 -0.068 0.000 1.203 151 L HN 0.544 nan 8.230 nan 0.000 0.423 152 N N 2.931 121.664 118.700 0.055 0.000 2.739 152 N HA 0.072 4.806 4.740 -0.008 0.000 0.266 152 N C 0.919 176.498 175.510 0.115 0.000 1.168 152 N CA -0.344 52.769 53.050 0.105 0.000 1.055 152 N CB 0.781 39.348 38.487 0.133 0.000 1.393 152 N HN 0.620 nan 8.380 nan 0.000 0.514 153 V N 1.537 121.536 119.914 0.142 0.000 3.354 153 V HA 0.271 4.386 4.120 -0.008 0.000 0.258 153 V C 0.524 176.723 176.094 0.175 0.000 1.159 153 V CA 0.375 62.801 62.300 0.210 0.000 1.125 153 V CB -0.276 31.685 31.823 0.231 0.000 0.774 153 V HN 0.436 nan 8.190 nan 0.000 0.464 154 L N 1.971 123.286 121.223 0.154 0.000 2.470 154 L HA 0.641 4.976 4.340 -0.008 0.000 0.268 154 L C -1.755 175.232 176.870 0.195 0.000 0.964 154 L CA -0.355 54.546 54.840 0.101 0.000 0.839 154 L CB 2.143 44.192 42.059 -0.016 0.000 1.276 154 L HN 0.227 nan 8.230 nan 0.000 0.403 155 N N 3.434 122.212 118.700 0.130 0.000 2.269 155 N HA 0.714 5.449 4.740 -0.008 0.000 0.304 155 N C -0.405 175.192 175.510 0.145 0.000 1.072 155 N CA -0.402 52.748 53.050 0.166 0.000 0.802 155 N CB 2.365 40.917 38.487 0.109 0.000 1.348 155 N HN 0.747 nan 8.380 nan 0.000 0.484 156 G N -0.849 108.075 108.800 0.207 0.000 3.291 156 G HA2 0.707 4.662 3.960 -0.008 0.000 0.173 156 G HA3 0.707 4.662 3.960 -0.008 0.000 0.173 156 G C 0.063 175.061 174.900 0.163 0.000 1.099 156 G CA -0.111 45.084 45.100 0.158 0.000 0.794 156 G HN 0.786 nan 8.290 nan 0.000 0.651 164 L N 1.208 122.393 121.223 -0.062 0.000 2.315 164 L HA 0.751 5.086 4.340 -0.008 0.000 0.283 164 L C 1.150 178.056 176.870 0.060 0.000 1.089 164 L CA 0.753 55.592 54.840 -0.001 0.000 0.833 164 L CB 1.110 43.174 42.059 0.008 0.000 1.170 164 L HN 0.412 nan 8.230 nan 0.000 0.442 165 A N 5.996 128.857 122.820 0.069 0.000 1.903 165 A HA 0.206 4.521 4.320 -0.008 0.000 0.213 165 A C 0.929 178.665 177.584 0.254 0.000 1.185 165 A CA 0.319 52.459 52.037 0.171 0.000 0.628 165 A CB -0.536 18.356 19.000 -0.181 0.000 0.830 165 A HN 0.665 nan 8.150 nan 0.000 0.446 166 L N 0.421 121.739 121.223 0.158 0.000 2.485 166 L HA 0.011 4.346 4.340 -0.008 0.000 0.275 166 L C 1.594 178.548 176.870 0.140 0.000 1.207 166 L CA -0.024 54.886 54.840 0.118 0.000 0.855 166 L CB 0.399 42.401 42.059 -0.095 0.000 1.114 166 L HN 0.567 nan 8.230 nan 0.000 0.485 167 Q N 2.033 121.878 119.800 0.074 0.000 2.089 167 Q HA 0.013 4.348 4.340 -0.008 0.000 0.195 167 Q C -0.213 175.822 176.000 0.060 0.000 0.963 167 Q CA 0.931 56.789 55.803 0.092 0.000 0.834 167 Q CB 0.500 29.276 28.738 0.064 0.000 0.906 167 Q HN 0.689 nan 8.270 nan 0.000 0.452 168 E N -0.269 119.883 120.200 -0.080 0.000 2.222 168 E HA 0.334 4.679 4.350 -0.008 0.000 0.267 168 E C -1.531 174.901 176.600 -0.281 0.000 0.884 168 E CA -0.506 55.870 56.400 -0.040 0.000 0.764 168 E CB 1.557 31.251 29.700 -0.011 0.000 1.169 168 E HN 0.077 nan 8.360 nan 0.000 0.413 169 F N 2.511 122.473 119.950 0.021 0.000 2.382 169 F HA 0.386 4.908 4.527 -0.009 0.000 0.361 169 F C 0.039 175.857 175.800 0.031 0.000 1.109 169 F CA -0.648 57.358 58.000 0.010 0.000 1.031 169 F CB 0.897 39.886 39.000 -0.018 0.000 1.234 169 F HN 0.198 nan 8.300 nan 0.000 0.445 170 M N 4.838 124.527 119.600 0.149 0.000 2.423 170 M HA 0.581 5.056 4.480 -0.008 0.000 0.335 170 M C -0.292 176.057 176.300 0.080 0.000 1.177 170 M CA -0.862 54.518 55.300 0.132 0.000 1.038 170 M CB 2.028 34.743 32.600 0.192 0.000 1.641 170 M HN 0.486 nan 8.290 nan 0.000 0.455 171 I N -0.207 120.371 120.570 0.014 0.000 2.525 171 I HA 0.910 5.075 4.170 -0.008 0.000 0.301 171 I C -0.695 175.272 176.117 -0.249 0.000 0.992 171 I CA -0.775 60.480 61.300 -0.075 0.000 1.162 171 I CB 1.801 39.780 38.000 -0.036 0.000 1.332 171 I HN 0.688 nan 8.210 nan 0.000 0.458 172 A N 5.380 127.973 122.820 -0.378 0.000 2.522 172 A HA 0.689 5.004 4.320 -0.008 0.000 0.285 172 A C -2.688 174.680 177.584 -0.361 0.000 1.198 172 A CA -1.426 50.224 52.037 -0.644 0.000 0.742 172 A CB 0.709 18.838 19.000 -1.452 0.000 1.176 172 A HN 0.590 nan 8.150 nan 0.000 0.444 173 P HA 0.092 nan 4.420 nan 0.000 0.235 173 P C 1.212 178.516 177.300 0.006 0.000 1.765 173 P CA 0.281 63.306 63.100 -0.125 0.000 1.034 173 P CB -0.168 31.433 31.700 -0.164 0.000 1.984 174 T N -2.996 111.545 114.554 -0.020 0.000 3.007 174 T HA -0.068 4.277 4.350 -0.008 0.000 0.270 174 T C 1.892 176.698 174.700 0.176 0.000 1.107 174 T CA 1.192 63.343 62.100 0.086 0.000 1.118 174 T CB -0.660 68.246 68.868 0.064 0.000 0.889 174 T HN 0.253 nan 8.240 nan 0.000 0.506 175 G N 0.801 109.664 108.800 0.104 0.000 2.985 175 G HA2 0.502 4.457 3.960 -0.008 0.000 0.209 175 G HA3 0.502 4.457 3.960 -0.008 0.000 0.209 175 G C 0.617 175.564 174.900 0.079 0.000 1.165 175 G CA 0.029 45.184 45.100 0.092 0.000 0.776 175 G HN 0.824 nan 8.290 nan 0.000 0.541 176 A N 0.072 122.932 122.820 0.067 0.000 2.406 176 A HA 0.502 4.817 4.320 -0.008 0.000 0.243 176 A C 1.187 178.766 177.584 -0.008 0.000 1.082 176 A CA 0.044 52.038 52.037 -0.071 0.000 0.786 176 A CB 0.556 19.380 19.000 -0.294 0.000 1.029 176 A HN 0.256 nan 8.150 nan 0.000 0.495 177 K N -0.715 119.617 120.400 -0.113 0.000 2.334 177 K HA 0.093 4.408 4.320 -0.008 0.000 0.195 177 K C 0.341 176.876 176.600 -0.108 0.000 1.045 177 K CA 1.208 57.485 56.287 -0.016 0.000 1.004 177 K CB 0.278 32.771 32.500 -0.012 0.000 0.837 177 K HN 0.914 nan 8.250 nan 0.000 0.510 178 T N -3.745 110.557 114.554 -0.419 0.000 2.865 178 T HA 0.236 4.581 4.350 -0.008 0.000 0.294 178 T C 0.388 174.530 174.700 -0.931 0.000 1.119 178 T CA -0.896 60.932 62.100 -0.454 0.000 1.007 178 T CB 0.962 69.722 68.868 -0.181 0.000 1.225 178 T HN -0.011 nan 8.240 nan 0.000 0.515 179 F N 1.517 121.088 119.950 -0.631 0.000 2.102 179 F HA 0.111 4.633 4.527 -0.009 0.000 0.298 179 F C 2.628 178.245 175.800 -0.305 0.000 1.105 179 F CA 1.996 59.740 58.000 -0.426 0.000 1.239 179 F CB -0.709 38.253 39.000 -0.063 0.000 0.991 179 F HN 0.784 nan 8.300 nan 0.000 0.474 180 A N -0.110 122.614 122.820 -0.160 0.000 1.908 180 A HA -0.286 4.029 4.320 -0.008 0.000 0.218 180 A C 2.233 179.636 177.584 -0.301 0.000 1.181 180 A CA 2.025 53.948 52.037 -0.190 0.000 0.627 180 A CB -1.054 17.908 19.000 -0.063 0.000 0.818 180 A HN 0.603 nan 8.150 nan 0.000 0.445 181 E N -0.303 119.703 120.200 -0.322 0.000 2.072 181 E HA -0.100 4.245 4.350 -0.008 0.000 0.191 181 E C 2.208 178.571 176.600 -0.394 0.000 0.985 181 E CA 0.910 57.125 56.400 -0.308 0.000 0.801 181 E CB -0.247 29.289 29.700 -0.273 0.000 0.750 181 E HN 0.538 nan 8.360 nan 0.000 0.452 182 A N 1.213 123.702 122.820 -0.551 0.000 1.908 182 A HA -0.192 4.123 4.320 -0.008 0.000 0.218 182 A C 2.122 179.421 177.584 -0.475 0.000 1.181 182 A CA 1.322 53.060 52.037 -0.498 0.000 0.627 182 A CB -0.645 18.046 19.000 -0.514 0.000 0.818 182 A HN 0.373 nan 8.150 nan 0.000 0.445 183 L N -0.043 120.802 121.223 -0.630 0.000 2.056 183 L HA -0.091 4.244 4.340 -0.008 0.000 0.207 183 L C 2.445 179.140 176.870 -0.290 0.000 1.078 183 L CA 2.390 56.925 54.840 -0.508 0.000 0.749 183 L CB -0.802 40.900 42.059 -0.595 0.000 0.901 183 L HN 0.529 nan 8.230 nan 0.000 0.433 184 R N -0.332 120.018 120.500 -0.251 0.000 2.070 184 R HA -0.172 4.163 4.340 -0.008 0.000 0.233 184 R C 2.364 178.579 176.300 -0.142 0.000 1.137 184 R CA 2.208 58.221 56.100 -0.145 0.000 0.945 184 R CB -0.487 29.743 30.300 -0.116 0.000 0.845 184 R HN 0.436 nan 8.270 nan 0.000 0.430 185 I N 0.590 121.006 120.570 -0.257 0.000 2.151 185 I HA -0.230 3.935 4.170 -0.008 0.000 0.243 185 I C 2.498 178.492 176.117 -0.206 0.000 1.080 185 I CA 1.628 62.693 61.300 -0.393 0.000 1.339 185 I CB -0.710 36.907 38.000 -0.638 0.000 1.039 185 I HN 0.512 nan 8.210 nan 0.000 0.409 186 G N 0.438 109.119 108.800 -0.198 0.000 2.440 186 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.218 186 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.218 186 G C 1.794 176.648 174.900 -0.076 0.000 1.154 186 G CA 1.216 46.235 45.100 -0.134 0.000 0.767 186 G HN 0.523 nan 8.290 nan 0.000 0.552 187 S N 0.546 116.193 115.700 -0.088 0.000 2.383 187 S HA -0.055 4.410 4.470 -0.008 0.000 0.227 187 S C 2.007 176.624 174.600 0.029 0.000 1.026 187 S CA 1.668 59.824 58.200 -0.073 0.000 0.981 187 S CB -0.309 62.886 63.200 -0.008 0.000 0.818 187 S HN 0.580 nan 8.310 nan 0.000 0.472 188 E N 0.836 121.105 120.200 0.114 0.000 2.107 188 E HA -0.026 4.319 4.350 -0.008 0.000 0.191 188 E C 2.179 178.877 176.600 0.163 0.000 0.982 188 E CA 1.098 57.619 56.400 0.201 0.000 0.809 188 E CB -0.321 29.515 29.700 0.227 0.000 0.756 188 E HN 0.398 nan 8.360 nan 0.000 0.459 189 V N 0.976 120.973 119.914 0.139 0.000 2.295 189 V HA -0.291 3.824 4.120 -0.008 0.000 0.246 189 V C 2.094 178.233 176.094 0.076 0.000 1.049 189 V CA 1.945 64.312 62.300 0.112 0.000 1.024 189 V CB -0.623 31.257 31.823 0.095 0.000 0.648 189 V HN 0.311 nan 8.190 nan 0.000 0.447 190 Y N 1.144 121.394 120.300 -0.084 0.000 2.114 190 Y HA -0.333 4.212 4.550 -0.008 0.000 0.282 190 Y C 2.547 178.384 175.900 -0.105 0.000 1.165 190 Y CA 2.333 60.349 58.100 -0.141 0.000 1.148 190 Y CB -0.600 37.699 38.460 -0.267 0.000 0.972 190 Y HN 0.432 nan 8.280 nan 0.000 0.504 191 H N -0.901 118.173 119.070 0.006 0.000 2.389 191 H HA -0.114 4.436 4.556 -0.009 0.000 0.299 191 H C 2.138 177.405 175.328 -0.101 0.000 1.081 191 H CA 1.090 57.085 56.048 -0.088 0.000 1.345 191 H CB -0.068 29.713 29.762 0.031 0.000 1.393 191 H HN 0.391 nan 8.280 nan 0.000 0.520 192 N N 0.568 119.306 118.700 0.064 0.000 2.166 192 N HA -0.133 4.602 4.740 -0.008 0.000 0.186 192 N C 1.936 177.429 175.510 -0.028 0.000 1.019 192 N CA 0.751 53.812 53.050 0.018 0.000 0.856 192 N CB -0.092 38.411 38.487 0.028 0.000 0.993 192 N HN 0.214 nan 8.380 nan 0.000 0.426 193 L N 2.172 123.355 121.223 -0.067 0.000 2.017 193 L HA -0.122 4.212 4.340 -0.008 0.000 0.208 193 L C 2.256 179.048 176.870 -0.131 0.000 1.073 193 L CA 1.789 56.575 54.840 -0.090 0.000 0.745 193 L CB -0.566 41.433 42.059 -0.100 0.000 0.894 193 L HN -0.022 nan 8.230 nan 0.000 0.432 194 K N -1.274 118.981 120.400 -0.241 0.000 2.057 194 K HA -0.184 4.131 4.320 -0.008 0.000 0.207 194 K C 2.369 178.918 176.600 -0.085 0.000 1.049 194 K CA 1.452 57.612 56.287 -0.212 0.000 0.931 194 K CB -0.253 32.061 32.500 -0.309 0.000 0.714 194 K HN 0.444 nan 8.250 nan 0.000 0.440 195 S N 0.485 116.151 115.700 -0.057 0.000 2.368 195 S HA -0.080 4.385 4.470 -0.008 0.000 0.224 195 S C 1.888 176.482 174.600 -0.010 0.000 1.029 195 S CA 0.999 59.185 58.200 -0.024 0.000 0.988 195 S CB -0.215 62.976 63.200 -0.015 0.000 0.838 195 S HN 0.320 nan 8.310 nan 0.000 0.462 196 L N 0.725 121.944 121.223 -0.007 0.000 2.093 196 L HA -0.069 4.266 4.340 -0.008 0.000 0.208 196 L C 2.814 179.717 176.870 0.055 0.000 1.085 196 L CA 1.512 56.358 54.840 0.011 0.000 0.755 196 L CB -1.081 40.986 42.059 0.013 0.000 0.904 196 L HN 0.328 nan 8.230 nan 0.000 0.435 197 T N -0.356 114.238 114.554 0.067 0.000 2.708 197 T HA -0.175 4.170 4.350 -0.008 0.000 0.266 197 T C 1.930 176.733 174.700 0.170 0.000 1.037 197 T CA 1.287 63.486 62.100 0.165 0.000 1.146 197 T CB -0.064 68.820 68.868 0.027 0.000 0.865 197 T HN 0.265 nan 8.240 nan 0.000 0.435 198 K N 0.956 121.395 120.400 0.066 0.000 2.097 198 K HA -0.088 4.227 4.320 -0.008 0.000 0.206 198 K C 2.346 178.966 176.600 0.033 0.000 1.049 198 K CA 1.136 57.452 56.287 0.048 0.000 0.933 198 K CB -0.099 32.411 32.500 0.016 0.000 0.717 198 K HN 0.250 nan 8.250 nan 0.000 0.442 199 K N 1.172 121.580 120.400 0.014 0.000 2.057 199 K HA -0.153 4.162 4.320 -0.008 0.000 0.207 199 K C 1.898 178.464 176.600 -0.057 0.000 1.049 199 K CA 1.487 57.763 56.287 -0.018 0.000 0.931 199 K CB 0.122 32.608 32.500 -0.023 0.000 0.714 199 K HN 0.024 nan 8.250 nan 0.000 0.440 200 R N -1.709 118.740 120.500 -0.085 0.000 2.237 200 R HA 0.045 4.380 4.340 -0.008 0.000 0.195 200 R C 0.860 176.865 176.300 -0.491 0.000 0.956 200 R CA 0.601 56.517 56.100 -0.307 0.000 1.029 200 R CB 0.353 30.402 30.300 -0.418 0.000 0.972 200 R HN 0.248 nan 8.270 nan 0.000 0.493 201 Y N -0.703 119.579 120.300 -0.030 0.000 2.527 201 Y HA 0.363 4.908 4.550 -0.008 0.000 0.247 201 Y C 0.713 176.599 175.900 -0.023 0.000 1.138 201 Y CA 0.155 58.238 58.100 -0.028 0.000 1.228 201 Y CB 1.690 40.129 38.460 -0.034 0.000 1.252 201 Y HN 0.121 nan 8.280 nan 0.000 0.531 202 G N 0.395 109.247 108.800 0.086 0.000 2.662 202 G HA2 0.063 4.018 3.960 -0.008 0.000 0.686 202 G HA3 0.063 4.018 3.960 -0.008 0.000 0.686 202 G C 0.693 175.622 174.900 0.048 0.000 1.271 202 G CA -0.441 44.688 45.100 0.049 0.000 0.816 202 G HN 0.410 nan 8.290 nan 0.000 0.608 203 A N 0.307 123.143 122.820 0.028 0.000 1.908 203 A HA 0.101 4.416 4.320 -0.008 0.000 0.218 203 A C 2.778 180.376 177.584 0.023 0.000 1.181 203 A CA 3.016 55.066 52.037 0.021 0.000 0.627 203 A CB -0.744 18.264 19.000 0.014 0.000 0.818 203 A HN 1.679 nan 8.150 nan 0.000 0.445 204 S N -0.259 115.456 115.700 0.024 0.000 2.419 204 S HA -0.024 4.441 4.470 -0.008 0.000 0.233 204 S C 2.056 176.667 174.600 0.018 0.000 1.016 204 S CA 0.966 59.178 58.200 0.021 0.000 0.974 204 S CB -0.362 62.850 63.200 0.019 0.000 0.786 204 S HN 0.801 nan 8.310 nan 0.000 0.492 205 A N 0.954 123.790 122.820 0.027 0.000 2.121 205 A HA 0.190 4.505 4.320 -0.008 0.000 0.218 205 A C 2.069 179.648 177.584 -0.008 0.000 1.154 205 A CA 1.231 53.273 52.037 0.009 0.000 0.679 205 A CB -0.685 18.345 19.000 0.049 0.000 0.795 205 A HN 0.508 nan 8.150 nan 0.000 0.458 206 G N -0.382 108.421 108.800 0.004 0.000 2.880 206 G HA2 0.042 3.997 3.960 -0.008 0.000 0.209 206 G HA3 0.042 3.997 3.960 -0.008 0.000 0.209 206 G C 0.422 175.329 174.900 0.011 0.000 1.157 206 G CA -0.276 44.820 45.100 -0.007 0.000 0.779 206 G HN 0.637 nan 8.290 nan 0.000 0.539 207 N N 0.108 118.819 118.700 0.019 0.000 2.492 207 N HA 0.361 5.096 4.740 -0.008 0.000 0.260 207 N C 0.023 175.557 175.510 0.041 0.000 1.215 207 N CA -0.314 52.755 53.050 0.033 0.000 0.923 207 N CB 1.876 40.379 38.487 0.028 0.000 1.092 207 N HN 0.103 nan 8.380 nan 0.000 0.448 208 V N -0.740 119.211 119.914 0.062 0.000 2.837 208 V HA 0.784 4.899 4.120 -0.008 0.000 0.310 208 V C 0.874 177.006 176.094 0.063 0.000 1.059 208 V CA -0.734 61.614 62.300 0.081 0.000 1.004 208 V CB 1.130 33.025 31.823 0.120 0.000 1.045 208 V HN 0.642 nan 8.190 nan 0.000 0.465 209 G N 1.009 109.848 108.800 0.066 0.000 2.510 209 G HA2 0.286 4.241 3.960 -0.008 0.000 0.280 209 G HA3 0.286 4.241 3.960 -0.008 0.000 0.280 209 G C 0.193 175.128 174.900 0.058 0.000 1.386 209 G CA 0.032 45.165 45.100 0.055 0.000 1.047 209 G HN 0.765 nan 8.290 nan 0.000 0.527 210 D N -0.413 120.016 120.400 0.049 0.000 2.218 210 D HA -0.057 4.578 4.640 -0.008 0.000 0.204 210 D C 1.842 178.172 176.300 0.051 0.000 0.976 210 D CA 1.068 55.093 54.000 0.042 0.000 0.853 210 D CB 0.249 41.064 40.800 0.026 0.000 0.939 210 D HN 0.597 nan 8.370 nan 0.000 0.481 211 E N -1.138 119.102 120.200 0.066 0.000 2.501 211 E HA 0.305 4.650 4.350 -0.008 0.000 0.201 211 E C 0.983 177.631 176.600 0.080 0.000 1.016 211 E CA 0.186 56.644 56.400 0.097 0.000 0.920 211 E CB 1.036 30.821 29.700 0.142 0.000 1.023 211 E HN 0.209 nan 8.360 nan 0.000 0.474 212 G N 1.311 110.154 108.800 0.071 0.000 2.175 212 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.244 212 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.244 212 G C 0.584 175.563 174.900 0.133 0.000 0.982 212 G CA -0.247 44.890 45.100 0.062 0.000 0.641 212 G HN 0.460 nan 8.290 nan 0.000 0.527 213 G N -0.455 108.430 108.800 0.142 0.000 2.572 213 G HA2 0.658 4.613 3.960 -0.008 0.000 0.261 213 G HA3 0.658 4.613 3.960 -0.008 0.000 0.261 213 G C 0.666 175.663 174.900 0.163 0.000 1.197 213 G CA 0.369 45.591 45.100 0.204 0.000 0.870 213 G HN 1.571 nan 8.290 nan 0.000 0.548 214 V N -1.603 118.383 119.914 0.119 0.000 2.953 214 V HA 0.726 4.841 4.120 -0.008 0.000 0.304 214 V C 0.571 176.657 176.094 -0.013 0.000 1.073 214 V CA -0.240 62.073 62.300 0.021 0.000 1.064 214 V CB 1.394 33.186 31.823 -0.051 0.000 1.047 214 V HN 1.399 nan 8.190 nan 0.000 0.478 215 A N 3.605 126.396 122.820 -0.047 0.000 3.370 215 A HA 0.636 4.951 4.320 -0.008 0.000 0.295 215 A C -2.002 175.503 177.584 -0.131 0.000 1.030 215 A CA -1.054 50.941 52.037 -0.070 0.000 0.883 215 A CB -0.319 18.669 19.000 -0.019 0.000 1.191 215 A HN 0.840 nan 8.150 nan 0.000 0.507 216 P HA 0.115 nan 4.420 nan 0.000 0.272 216 P C -0.680 176.430 177.300 -0.316 0.000 1.223 216 P CA -0.278 62.602 63.100 -0.366 0.000 0.784 216 P CB 0.571 31.753 31.700 -0.864 0.000 0.923 217 N N 2.485 121.069 118.700 -0.194 0.000 2.399 217 N HA 0.097 4.831 4.740 -0.008 0.000 0.284 217 N C 0.064 175.509 175.510 -0.108 0.000 1.283 217 N CA 0.517 53.505 53.050 -0.103 0.000 0.972 217 N CB -0.218 38.260 38.487 -0.016 0.000 1.328 217 N HN 0.408 nan 8.380 nan 0.000 0.486 218 I N 1.553 122.037 120.570 -0.144 0.000 2.530 218 I HA 0.080 4.245 4.170 -0.008 0.000 0.297 218 I C 1.422 177.503 176.117 -0.060 0.000 1.011 218 I CA -0.686 60.553 61.300 -0.103 0.000 1.107 218 I CB 2.229 40.108 38.000 -0.202 0.000 1.285 218 I HN 0.190 nan 8.210 nan 0.000 0.436 219 Q N 2.386 122.172 119.800 -0.023 0.000 2.096 219 Q HA 0.022 4.357 4.340 -0.008 0.000 0.197 219 Q C 0.602 176.588 176.000 -0.023 0.000 0.964 219 Q CA 1.104 56.895 55.803 -0.019 0.000 0.838 219 Q CB 0.148 28.886 28.738 -0.001 0.000 0.906 219 Q HN 0.819 nan 8.270 nan 0.000 0.444 220 T N -4.194 110.346 114.554 -0.023 0.000 2.906 220 T HA 0.665 5.010 4.350 -0.008 0.000 0.295 220 T C 0.768 175.453 174.700 -0.024 0.000 1.061 220 T CA -0.225 61.870 62.100 -0.009 0.000 1.000 220 T CB 1.881 70.753 68.868 0.006 0.000 1.103 220 T HN 0.030 nan 8.240 nan 0.000 0.486 221 A N 1.171 124.016 122.820 0.042 0.000 1.908 221 A HA -0.071 4.244 4.320 -0.008 0.000 0.218 221 A C 1.987 179.535 177.584 -0.061 0.000 1.181 221 A CA 2.039 54.135 52.037 0.099 0.000 0.627 221 A CB -1.129 18.013 19.000 0.237 0.000 0.818 221 A HN 0.943 nan 8.150 nan 0.000 0.445 222 E N -0.218 119.970 120.200 -0.021 0.000 2.097 222 E HA -0.218 4.127 4.350 -0.008 0.000 0.196 222 E C 1.944 178.505 176.600 -0.064 0.000 1.000 222 E CA 1.530 57.918 56.400 -0.020 0.000 0.804 222 E CB -0.249 29.515 29.700 0.108 0.000 0.740 222 E HN 0.819 nan 8.360 nan 0.000 0.454 223 E N 0.035 120.201 120.200 -0.055 0.000 2.072 223 E HA -0.185 4.160 4.350 -0.008 0.000 0.191 223 E C 2.035 178.549 176.600 -0.142 0.000 0.985 223 E CA 0.916 57.286 56.400 -0.049 0.000 0.801 223 E CB -0.111 29.581 29.700 -0.013 0.000 0.750 223 E HN 0.261 nan 8.360 nan 0.000 0.452 224 A N 0.983 123.620 122.820 -0.304 0.000 1.883 224 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 224 A C 2.177 179.492 177.584 -0.449 0.000 1.186 224 A CA 1.396 53.104 52.037 -0.548 0.000 0.624 224 A CB -0.709 17.558 19.000 -1.221 0.000 0.822 224 A HN 0.295 nan 8.150 nan 0.000 0.444 225 L N -0.695 120.274 121.223 -0.424 0.000 2.109 225 L HA -0.135 4.199 4.340 -0.008 0.000 0.207 225 L C 2.064 178.813 176.870 -0.202 0.000 1.086 225 L CA 1.133 55.733 54.840 -0.400 0.000 0.760 225 L CB -0.557 40.973 42.059 -0.882 0.000 0.910 225 L HN 0.280 nan 8.230 nan 0.000 0.437 226 D N 0.122 120.469 120.400 -0.088 0.000 2.123 226 D HA -0.212 4.423 4.640 -0.008 0.000 0.196 226 D C 2.083 178.405 176.300 0.037 0.000 0.992 226 D CA 1.197 55.250 54.000 0.089 0.000 0.833 226 D CB -0.169 40.692 40.800 0.103 0.000 0.954 226 D HN 0.133 nan 8.370 nan 0.000 0.455 227 L N 0.736 121.949 121.223 -0.016 0.000 2.046 227 L HA -0.104 4.231 4.340 -0.008 0.000 0.208 227 L C 2.126 178.989 176.870 -0.011 0.000 1.077 227 L CA 1.335 56.173 54.840 -0.004 0.000 0.747 227 L CB -0.453 41.594 42.059 -0.020 0.000 0.896 227 L HN -0.013 nan 8.230 nan 0.000 0.432 228 I N -1.902 118.646 120.570 -0.037 0.000 2.353 228 I HA -0.230 3.935 4.170 -0.008 0.000 0.248 228 I C 2.287 178.424 176.117 0.034 0.000 1.119 228 I CA 0.813 62.110 61.300 -0.005 0.000 1.417 228 I CB -0.235 37.762 38.000 -0.004 0.000 1.078 228 I HN 0.043 nan 8.210 nan 0.000 0.421 229 V N 0.784 120.733 119.914 0.059 0.000 2.343 229 V HA -0.312 3.803 4.120 -0.008 0.000 0.247 229 V C 2.060 178.190 176.094 0.059 0.000 1.051 229 V CA 2.016 64.369 62.300 0.088 0.000 1.036 229 V CB -0.667 31.245 31.823 0.149 0.000 0.654 229 V HN 0.406 nan 8.190 nan 0.000 0.451 230 D N 0.422 120.851 120.400 0.047 0.000 2.123 230 D HA -0.151 4.484 4.640 -0.008 0.000 0.196 230 D C 2.231 178.544 176.300 0.021 0.000 0.992 230 D CA 1.722 55.740 54.000 0.030 0.000 0.833 230 D CB -0.402 40.413 40.800 0.025 0.000 0.954 230 D HN 0.450 nan 8.370 nan 0.000 0.455 231 A N 0.749 123.581 122.820 0.021 0.000 1.877 231 A HA -0.151 4.164 4.320 -0.008 0.000 0.216 231 A C 2.411 180.013 177.584 0.031 0.000 1.186 231 A CA 1.013 53.061 52.037 0.019 0.000 0.620 231 A CB -0.766 18.241 19.000 0.013 0.000 0.822 231 A HN 0.206 nan 8.150 nan 0.000 0.443 232 I N -0.298 120.299 120.570 0.044 0.000 2.226 232 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 232 I C 2.382 178.520 176.117 0.035 0.000 1.100 232 I CA 1.492 62.830 61.300 0.063 0.000 1.374 232 I CB -0.278 37.764 38.000 0.070 0.000 1.057 232 I HN 0.283 nan 8.210 nan 0.000 0.413 233 K N 1.032 121.445 120.400 0.021 0.000 2.057 233 K HA -0.079 4.236 4.320 -0.008 0.000 0.206 233 K C 2.271 178.853 176.600 -0.031 0.000 1.050 233 K CA 1.498 57.783 56.287 -0.003 0.000 0.935 233 K CB -0.415 32.089 32.500 0.007 0.000 0.715 233 K HN 0.295 nan 8.250 nan 0.000 0.439 234 A N 1.819 124.627 122.820 -0.020 0.000 1.940 234 A HA -0.099 4.216 4.320 -0.008 0.000 0.219 234 A C 2.368 179.917 177.584 -0.058 0.000 1.176 234 A CA 1.932 53.951 52.037 -0.030 0.000 0.631 234 A CB -0.525 18.467 19.000 -0.013 0.000 0.814 234 A HN 0.339 nan 8.150 nan 0.000 0.446 235 A N -1.948 120.835 122.820 -0.063 0.000 2.167 235 A HA 0.381 4.696 4.320 -0.008 0.000 0.214 235 A C 1.847 179.181 177.584 -0.418 0.000 1.151 235 A CA 1.339 53.301 52.037 -0.124 0.000 0.735 235 A CB -0.871 18.153 19.000 0.039 0.000 0.802 235 A HN 1.957 nan 8.150 nan 0.000 0.467 236 G N -1.645 106.963 108.800 -0.319 0.000 2.132 236 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.228 236 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.228 236 G C 0.198 174.863 174.900 -0.393 0.000 1.000 236 G CA 0.383 45.278 45.100 -0.342 0.000 0.693 236 G HN 0.650 nan 8.290 nan 0.000 0.515 237 H N 0.831 119.902 119.070 0.002 0.000 2.567 237 H HA 0.142 4.693 4.556 -0.008 0.000 0.267 237 H C 0.509 175.840 175.328 0.004 0.000 1.148 237 H CA 0.065 56.112 56.048 -0.001 0.000 1.031 237 H CB 0.245 30.001 29.762 -0.010 0.000 1.691 237 H HN 0.700 nan 8.280 nan 0.000 0.588 238 D N 0.595 121.041 120.400 0.077 0.000 2.533 238 D HA 0.086 4.721 4.640 -0.008 0.000 0.236 238 D C 1.360 177.696 176.300 0.061 0.000 1.137 238 D CA 1.173 55.210 54.000 0.061 0.000 0.867 238 D CB 1.349 42.170 40.800 0.035 0.000 1.170 238 D HN 0.420 nan 8.370 nan 0.000 0.474 239 G N 2.752 111.587 108.800 0.058 0.000 2.213 239 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.236 239 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.236 239 G C 0.843 175.775 174.900 0.054 0.000 0.991 239 G CA 0.341 45.471 45.100 0.051 0.000 0.629 239 G HN 0.560 nan 8.290 nan 0.000 0.517 240 K N -0.552 119.884 120.400 0.060 0.000 2.402 240 K HA 0.479 4.794 4.320 -0.008 0.000 0.203 240 K C 0.042 176.649 176.600 0.012 0.000 1.077 240 K CA 0.347 56.659 56.287 0.042 0.000 1.051 240 K CB 1.901 34.426 32.500 0.043 0.000 0.907 240 K HN 0.235 nan 8.250 nan 0.000 0.554 241 V N 2.720 122.644 119.914 0.018 0.000 2.444 241 V HA 0.286 4.401 4.120 -0.008 0.000 0.294 241 V C -0.394 175.694 176.094 -0.011 0.000 1.022 241 V CA -0.941 61.347 62.300 -0.020 0.000 0.850 241 V CB 1.628 33.448 31.823 -0.006 0.000 0.992 241 V HN 0.008 nan 8.190 nan 0.000 0.426 242 K N 3.751 124.116 120.400 -0.059 0.000 2.354 242 K HA 0.741 5.056 4.320 -0.008 0.000 0.238 242 K C -0.766 175.803 176.600 -0.052 0.000 1.068 242 K CA -0.908 55.362 56.287 -0.028 0.000 0.925 242 K CB 1.991 34.482 32.500 -0.014 0.000 1.286 242 K HN 0.472 nan 8.250 nan 0.000 0.500 243 I N -0.060 120.519 120.570 0.015 0.000 2.608 243 I HA 0.445 4.610 4.170 -0.008 0.000 0.295 243 I C 0.093 176.273 176.117 0.106 0.000 1.049 243 I CA -0.773 60.558 61.300 0.052 0.000 1.063 243 I CB 2.368 40.425 38.000 0.095 0.000 1.248 243 I HN 0.578 nan 8.210 nan 0.000 0.424 244 G N 5.756 114.650 108.800 0.156 0.000 2.481 244 G HA2 0.793 4.748 3.960 -0.008 0.000 0.315 244 G HA3 0.793 4.748 3.960 -0.008 0.000 0.315 244 G C -1.251 173.653 174.900 0.008 0.000 1.231 244 G CA -0.558 44.646 45.100 0.174 0.000 0.968 244 G HN 0.399 nan 8.290 nan 0.000 0.482 245 L N 0.972 122.129 121.223 -0.111 0.000 2.346 245 L HA 0.442 4.777 4.340 -0.008 0.000 0.274 245 L C -1.041 175.686 176.870 -0.239 0.000 1.007 245 L CA -1.000 53.675 54.840 -0.275 0.000 0.818 245 L CB 2.385 44.220 42.059 -0.373 0.000 1.284 245 L HN 0.378 nan 8.230 nan 0.000 0.424 246 D N 0.905 121.160 120.400 -0.242 0.000 2.441 246 D HA 0.241 4.876 4.640 -0.008 0.000 0.231 246 D C 0.433 176.608 176.300 -0.208 0.000 1.073 246 D CA -0.474 53.413 54.000 -0.189 0.000 0.850 246 D CB 1.590 42.330 40.800 -0.101 0.000 1.062 246 D HN 0.516 nan 8.370 nan 0.000 0.524 247 C N 3.113 122.274 119.300 -0.231 0.000 2.446 247 C HA 0.260 4.715 4.460 -0.008 0.000 0.279 247 C C 1.630 176.593 174.990 -0.045 0.000 1.366 247 C CA 0.390 59.328 59.018 -0.135 0.000 1.763 247 C CB -1.319 26.296 27.740 -0.208 0.000 1.929 247 C HN 0.887 nan 8.230 nan 0.000 0.509 248 A N 1.400 124.143 122.820 -0.128 0.000 2.596 248 A HA -0.221 4.093 4.320 -0.008 0.000 0.300 248 A C 1.578 178.964 177.584 -0.330 0.000 1.495 248 A CA 0.950 52.901 52.037 -0.145 0.000 0.769 248 A CB -1.793 17.169 19.000 -0.063 0.000 1.047 248 A HN 1.049 nan 8.150 nan 0.000 0.436 249 S N -1.095 114.313 115.700 -0.487 0.000 2.515 249 S HA -0.027 4.438 4.470 -0.008 0.000 0.231 249 S C 1.659 175.727 174.600 -0.885 0.000 0.987 249 S CA 1.221 58.756 58.200 -1.109 0.000 0.936 249 S CB -0.273 62.511 63.200 -0.694 0.000 0.766 249 S HN 0.950 nan 8.310 nan 0.000 0.528 250 S N 2.002 117.438 115.700 -0.440 0.000 2.419 250 S HA -0.058 4.407 4.470 -0.008 0.000 0.235 250 S C 1.709 176.121 174.600 -0.313 0.000 1.019 250 S CA 1.091 59.129 58.200 -0.271 0.000 0.982 250 S CB -0.303 62.805 63.200 -0.153 0.000 0.789 250 S HN 0.576 nan 8.310 nan 0.000 0.490 251 E N 0.800 120.736 120.200 -0.440 0.000 2.347 251 E HA -0.032 4.313 4.350 -0.008 0.000 0.196 251 E C 0.685 176.896 176.600 -0.649 0.000 1.008 251 E CA 0.586 56.746 56.400 -0.400 0.000 0.852 251 E CB -0.100 29.436 29.700 -0.273 0.000 0.783 251 E HN 0.842 nan 8.360 nan 0.000 0.505 252 F N -2.169 117.413 119.950 -0.614 0.000 2.814 252 F HA 0.364 4.885 4.527 -0.009 0.000 0.326 252 F C -0.154 175.452 175.800 -0.323 0.000 1.159 252 F CA -1.395 56.178 58.000 -0.710 0.000 1.234 252 F CB -0.418 38.030 39.000 -0.921 0.000 1.016 252 F HN -0.291 nan 8.300 nan 0.000 0.510 253 F N 3.790 123.440 119.950 -0.500 0.000 2.390 253 F HA 0.618 5.140 4.527 -0.008 0.000 0.361 253 F C -0.353 175.219 175.800 -0.380 0.000 1.124 253 F CA -0.896 56.770 58.000 -0.557 0.000 1.149 253 F CB 0.487 39.151 39.000 -0.561 0.000 1.160 253 F HN 0.015 nan 8.300 nan 0.000 0.501 254 K N 5.196 125.151 120.400 -0.742 0.000 2.513 254 K HA 0.190 4.505 4.320 -0.008 0.000 0.251 254 K C -0.579 175.749 176.600 -0.454 0.000 0.939 254 K CA -0.864 55.098 56.287 -0.541 0.000 0.793 254 K CB 1.776 34.042 32.500 -0.391 0.000 1.241 254 K HN 0.554 nan 8.250 nan 0.000 0.431 255 D N 1.540 121.730 120.400 -0.349 0.000 2.811 255 D HA -0.215 4.420 4.640 -0.008 0.000 0.231 255 D C 0.655 176.826 176.300 -0.215 0.000 1.157 255 D CA 1.892 55.790 54.000 -0.171 0.000 0.716 255 D CB -0.448 40.380 40.800 0.048 0.000 1.077 255 D HN 1.136 nan 8.370 nan 0.000 0.428 256 G N -0.988 107.490 108.800 -0.537 0.000 2.175 256 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.244 256 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.244 256 G C 0.383 175.210 174.900 -0.122 0.000 0.982 256 G CA 0.893 45.805 45.100 -0.313 0.000 0.641 256 G HN 0.376 nan 8.290 nan 0.000 0.527 257 K N -0.827 119.444 120.400 -0.215 0.000 2.349 257 K HA 0.729 5.044 4.320 -0.008 0.000 0.243 257 K C -1.188 175.338 176.600 -0.124 0.000 1.058 257 K CA -0.983 55.342 56.287 0.064 0.000 0.871 257 K CB 0.899 33.570 32.500 0.285 0.000 1.337 257 K HN 0.106 nan 8.250 nan 0.000 0.469 258 Y N 0.306 120.742 120.300 0.226 0.000 2.328 258 Y HA 0.163 4.708 4.550 -0.009 0.000 0.333 258 Y C -0.234 175.663 175.900 -0.005 0.000 0.958 258 Y CA -0.816 57.422 58.100 0.230 0.000 1.167 258 Y CB 1.536 40.209 38.460 0.355 0.000 1.151 258 Y HN 0.413 nan 8.280 nan 0.000 0.470 259 D N 4.316 124.629 120.400 -0.145 0.000 2.411 259 D HA 0.179 4.814 4.640 -0.008 0.000 0.225 259 D C 0.408 176.575 176.300 -0.222 0.000 1.156 259 D CA 0.094 53.788 54.000 -0.511 0.000 0.874 259 D CB 0.807 40.991 40.800 -1.027 0.000 1.034 259 D HN 0.667 nan 8.370 nan 0.000 0.502 260 L N 2.241 123.348 121.223 -0.193 0.000 2.610 260 L HA 0.056 4.391 4.340 -0.008 0.000 0.232 260 L C 0.847 177.657 176.870 -0.099 0.000 1.149 260 L CA 0.455 55.129 54.840 -0.278 0.000 0.872 260 L CB 0.131 42.069 42.059 -0.201 0.000 0.992 260 L HN 0.259 nan 8.230 nan 0.000 0.447 261 D N -0.635 119.758 120.400 -0.012 0.000 2.788 261 D HA 0.029 4.664 4.640 -0.008 0.000 0.289 261 D C 1.211 177.503 176.300 -0.012 0.000 1.340 261 D CA -0.458 53.538 54.000 -0.007 0.000 0.831 261 D CB 0.124 40.950 40.800 0.043 0.000 1.103 261 D HN 0.248 nan 8.370 nan 0.000 0.476 262 F N -0.516 119.372 119.950 -0.104 0.000 2.699 262 F HA 0.226 4.748 4.527 -0.009 0.000 0.298 262 F C 1.280 177.070 175.800 -0.017 0.000 1.154 262 F CA 0.212 58.165 58.000 -0.078 0.000 1.457 262 F CB 0.020 38.982 39.000 -0.063 0.000 1.106 262 F HN -0.167 nan 8.300 nan 0.000 0.585 263 K N 0.287 120.300 120.400 -0.646 0.000 2.426 263 K HA -0.005 4.310 4.320 -0.008 0.000 0.193 263 K C 0.216 176.707 176.600 -0.182 0.000 1.028 263 K CA 0.031 56.039 56.287 -0.464 0.000 1.047 263 K CB -0.228 31.961 32.500 -0.519 0.000 0.821 263 K HN 0.085 nan 8.250 nan 0.000 0.513 264 N N 1.542 120.178 118.700 -0.105 0.000 2.408 264 N HA 0.064 4.799 4.740 -0.008 0.000 0.257 264 N C -1.911 173.619 175.510 0.034 0.000 1.064 264 N CA -2.186 50.852 53.050 -0.020 0.000 0.952 264 N CB 1.118 39.610 38.487 0.010 0.000 1.093 264 N HN -0.126 nan 8.380 nan 0.000 0.490 265 P HA -0.047 nan 4.420 nan 0.000 0.222 265 P C -0.467 176.879 177.300 0.077 0.000 1.147 265 P CA 1.138 64.270 63.100 0.053 0.000 0.790 265 P CB 0.310 32.029 31.700 0.032 0.000 0.780 266 N N -0.506 118.236 118.700 0.070 0.000 2.401 266 N HA 0.058 4.793 4.740 -0.008 0.000 0.264 266 N C -0.095 175.476 175.510 0.101 0.000 1.238 266 N CA -0.232 52.862 53.050 0.072 0.000 0.889 266 N CB 0.190 38.702 38.487 0.041 0.000 1.196 266 N HN 0.006 nan 8.380 nan 0.000 0.511 267 S N 0.517 116.316 115.700 0.166 0.000 2.558 267 S HA -0.112 4.353 4.470 -0.008 0.000 0.293 267 S C 0.163 174.912 174.600 0.249 0.000 1.292 267 S CA -0.375 57.973 58.200 0.247 0.000 1.063 267 S CB 0.582 64.002 63.200 0.366 0.000 0.831 267 S HN 0.184 nan 8.310 nan 0.000 0.499 268 D N 2.786 123.290 120.400 0.173 0.000 2.342 268 D HA 0.136 4.771 4.640 -0.008 0.000 0.260 268 D C 0.899 177.078 176.300 -0.201 0.000 1.278 268 D CA 0.007 54.014 54.000 0.012 0.000 0.910 268 D CB 0.610 41.421 40.800 0.018 0.000 1.079 268 D HN 0.676 nan 8.370 nan 0.000 0.496 269 K N 1.212 121.248 120.400 -0.608 0.000 2.280 269 K HA -0.138 4.177 4.320 -0.008 0.000 0.202 269 K C 1.881 177.957 176.600 -0.874 0.000 1.047 269 K CA 1.112 56.446 56.287 -1.589 0.000 0.942 269 K CB 0.060 31.787 32.500 -1.288 0.000 0.739 269 K HN 0.366 nan 8.250 nan 0.000 0.457 270 S N 0.643 116.108 115.700 -0.392 0.000 2.515 270 S HA -0.023 4.442 4.470 -0.008 0.000 0.231 270 S C 1.567 176.131 174.600 -0.060 0.000 0.987 270 S CA 0.704 58.794 58.200 -0.184 0.000 0.936 270 S CB 0.125 63.255 63.200 -0.116 0.000 0.766 270 S HN 0.152 nan 8.310 nan 0.000 0.528 271 K N -0.292 120.106 120.400 -0.004 0.000 2.358 271 K HA 0.133 4.448 4.320 -0.008 0.000 0.200 271 K C -0.699 176.076 176.600 0.292 0.000 1.030 271 K CA -0.417 55.947 56.287 0.127 0.000 1.097 271 K CB 0.195 32.771 32.500 0.127 0.000 0.862 271 K HN 0.394 nan 8.250 nan 0.000 0.534 272 W N 2.320 123.649 121.300 0.049 0.000 2.257 272 W HA 0.063 4.718 4.660 -0.008 0.000 0.337 272 W C 0.491 177.069 176.519 0.098 0.000 1.321 272 W CA -0.524 56.868 57.345 0.078 0.000 1.267 272 W CB -0.338 29.163 29.460 0.069 0.000 1.187 272 W HN -0.083 nan 8.180 nan 0.000 0.565 273 L N 3.438 124.869 121.223 0.347 0.000 2.357 273 L HA 0.364 4.699 4.340 -0.008 0.000 0.273 273 L C 1.255 178.329 176.870 0.339 0.000 1.080 273 L CA -0.798 54.199 54.840 0.261 0.000 0.803 273 L CB 0.767 42.923 42.059 0.162 0.000 1.174 273 L HN 0.454 nan 8.230 nan 0.000 0.443 274 T N -0.975 113.732 114.554 0.256 0.000 2.754 274 T HA 0.210 4.554 4.350 -0.008 0.000 0.286 274 T C 1.349 176.218 174.700 0.282 0.000 0.997 274 T CA -0.058 62.206 62.100 0.273 0.000 0.982 274 T CB 1.293 70.258 68.868 0.161 0.000 1.027 274 T HN 0.684 nan 8.240 nan 0.000 0.529 275 G N 1.087 110.040 108.800 0.255 0.000 2.545 275 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.217 275 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.217 275 G C -0.848 174.097 174.900 0.076 0.000 1.218 275 G CA 0.893 46.057 45.100 0.107 0.000 0.787 275 G HN 0.659 nan 8.290 nan 0.000 0.571 276 P HA -0.120 nan 4.420 nan 0.000 0.215 276 P C 1.976 179.375 177.300 0.166 0.000 1.157 276 P CA 1.551 64.726 63.100 0.124 0.000 0.874 276 P CB -0.098 31.602 31.700 0.000 0.000 0.790 277 Q N -1.297 118.569 119.800 0.111 0.000 2.079 277 Q HA -0.148 4.187 4.340 -0.008 0.000 0.200 277 Q C 2.106 178.113 176.000 0.010 0.000 0.974 277 Q CA 0.973 56.825 55.803 0.082 0.000 0.840 277 Q CB -0.845 27.944 28.738 0.085 0.000 0.898 277 Q HN 0.143 nan 8.270 nan 0.000 0.430 278 L N 0.858 122.060 121.223 -0.036 0.000 2.046 278 L HA -0.130 4.205 4.340 -0.008 0.000 0.208 278 L C 2.154 178.740 176.870 -0.474 0.000 1.077 278 L CA 2.050 56.696 54.840 -0.324 0.000 0.747 278 L CB -0.945 40.870 42.059 -0.406 0.000 0.896 278 L HN 0.134 nan 8.230 nan 0.000 0.432 279 A N -0.665 122.131 122.820 -0.039 0.000 1.892 279 A HA -0.266 4.049 4.320 -0.008 0.000 0.218 279 A C 2.031 179.715 177.584 0.168 0.000 1.188 279 A CA 2.029 54.135 52.037 0.115 0.000 0.631 279 A CB -0.960 18.330 19.000 0.483 0.000 0.822 279 A HN 0.538 nan 8.150 nan 0.000 0.447 280 D N -0.326 120.204 120.400 0.217 0.000 2.133 280 D HA -0.184 4.451 4.640 -0.008 0.000 0.195 280 D C 1.959 178.348 176.300 0.149 0.000 0.997 280 D CA 1.607 55.755 54.000 0.247 0.000 0.840 280 D CB -0.475 40.419 40.800 0.157 0.000 0.947 280 D HN 0.541 nan 8.370 nan 0.000 0.452 281 L N -0.361 120.848 121.223 -0.025 0.000 2.017 281 L HA -0.226 4.109 4.340 -0.008 0.000 0.208 281 L C 2.320 179.195 176.870 0.009 0.000 1.073 281 L CA 1.362 56.166 54.840 -0.060 0.000 0.745 281 L CB -0.518 41.421 42.059 -0.199 0.000 0.894 281 L HN -0.079 nan 8.230 nan 0.000 0.432 282 Y N 0.314 120.564 120.300 -0.084 0.000 2.151 282 Y HA -0.294 4.251 4.550 -0.008 0.000 0.284 282 Y C 2.894 178.812 175.900 0.030 0.000 1.166 282 Y CA 1.598 59.624 58.100 -0.123 0.000 1.163 282 Y CB -1.327 36.899 38.460 -0.390 0.000 0.974 282 Y HN 0.376 nan 8.280 nan 0.000 0.511 283 H N -1.433 117.824 119.070 0.311 0.000 2.352 283 H HA -0.142 4.409 4.556 -0.008 0.000 0.299 283 H C 2.531 177.956 175.328 0.162 0.000 1.097 283 H CA 1.593 57.783 56.048 0.237 0.000 1.311 283 H CB -0.481 29.399 29.762 0.197 0.000 1.377 283 H HN 0.280 nan 8.280 nan 0.000 0.504 284 S N 0.035 115.893 115.700 0.264 0.000 2.368 284 S HA -0.047 4.418 4.470 -0.008 0.000 0.224 284 S C 2.378 177.099 174.600 0.201 0.000 1.029 284 S CA 0.440 58.750 58.200 0.184 0.000 0.988 284 S CB -0.228 63.057 63.200 0.141 0.000 0.838 284 S HN 0.248 nan 8.310 nan 0.000 0.462 285 L N 0.678 122.045 121.223 0.242 0.000 2.012 285 L HA -0.156 4.178 4.340 -0.008 0.000 0.210 285 L C 2.742 179.800 176.870 0.313 0.000 1.073 285 L CA 1.673 56.708 54.840 0.325 0.000 0.748 285 L CB -0.592 41.622 42.059 0.257 0.000 0.891 285 L HN 0.408 nan 8.230 nan 0.000 0.431 286 M N -0.536 119.204 119.600 0.234 0.000 2.159 286 M HA -0.215 4.260 4.480 -0.008 0.000 0.263 286 M C 2.270 178.662 176.300 0.154 0.000 1.063 286 M CA 1.527 56.940 55.300 0.189 0.000 1.110 286 M CB -0.258 32.448 32.600 0.177 0.000 1.374 286 M HN 0.012 nan 8.290 nan 0.000 0.411 287 K N 0.435 120.919 120.400 0.139 0.000 2.217 287 K HA -0.034 4.281 4.320 -0.008 0.000 0.202 287 K C 1.697 178.305 176.600 0.013 0.000 1.051 287 K CA 1.384 57.715 56.287 0.073 0.000 0.952 287 K CB 0.068 32.606 32.500 0.064 0.000 0.736 287 K HN 0.212 nan 8.250 nan 0.000 0.453 288 R N -1.665 118.826 120.500 -0.014 0.000 2.265 288 R HA 0.144 4.479 4.340 -0.008 0.000 0.194 288 R C -0.236 175.759 176.300 -0.508 0.000 0.931 288 R CA 0.195 56.132 56.100 -0.271 0.000 1.032 288 R CB 0.467 30.552 30.300 -0.359 0.000 0.980 288 R HN 0.053 nan 8.270 nan 0.000 0.497 289 Y N -0.059 120.279 120.300 0.065 0.000 2.545 289 Y HA 0.306 4.851 4.550 -0.008 0.000 0.348 289 Y C -2.028 173.909 175.900 0.062 0.000 1.002 289 Y CA -3.024 55.115 58.100 0.064 0.000 1.039 289 Y CB 1.434 39.941 38.460 0.080 0.000 1.271 289 Y HN -0.145 nan 8.280 nan 0.000 0.467 290 P HA 0.171 nan 4.420 nan 0.000 0.225 290 P C -0.557 176.825 177.300 0.136 0.000 1.768 290 P CA 0.482 63.665 63.100 0.138 0.000 0.943 290 P CB -0.586 31.180 31.700 0.110 0.000 1.936 291 I N 1.163 121.824 120.570 0.151 0.000 2.371 291 I HA 0.038 4.203 4.170 -0.008 0.000 0.290 291 I C 1.637 177.826 176.117 0.121 0.000 1.028 291 I CA -0.282 61.093 61.300 0.126 0.000 1.345 291 I CB 1.618 39.688 38.000 0.116 0.000 1.407 291 I HN -0.041 nan 8.210 nan 0.000 0.501 292 V N 1.306 121.311 119.914 0.152 0.000 3.432 292 V HA 0.370 4.485 4.120 -0.008 0.000 0.298 292 V C 0.264 176.512 176.094 0.256 0.000 1.464 292 V CA -0.069 62.362 62.300 0.219 0.000 1.046 292 V CB 0.348 32.370 31.823 0.332 0.000 0.887 292 V HN 0.646 nan 8.190 nan 0.000 0.441 293 S N 0.204 116.007 115.700 0.172 0.000 2.543 293 S HA 0.753 5.218 4.470 -0.008 0.000 0.273 293 S C -1.488 173.100 174.600 -0.019 0.000 1.152 293 S CA -0.478 57.775 58.200 0.089 0.000 0.910 293 S CB 2.059 65.296 63.200 0.062 0.000 1.105 293 S HN 0.634 nan 8.310 nan 0.000 0.465 294 I N 3.455 123.978 120.570 -0.077 0.000 2.534 294 I HA 0.563 4.728 4.170 -0.008 0.000 0.288 294 I C -0.909 175.096 176.117 -0.188 0.000 1.077 294 I CA -0.319 60.868 61.300 -0.189 0.000 1.051 294 I CB 1.529 39.355 38.000 -0.290 0.000 1.234 294 I HN 0.782 nan 8.210 nan 0.000 0.425 295 E N 6.210 126.283 120.200 -0.212 0.000 2.195 295 E HA 0.218 4.563 4.350 -0.008 0.000 0.271 295 E C -0.796 175.697 176.600 -0.177 0.000 0.923 295 E CA -0.420 55.904 56.400 -0.127 0.000 0.790 295 E CB 1.121 30.763 29.700 -0.097 0.000 1.155 295 E HN 0.666 nan 8.360 nan 0.000 0.402 296 D N 4.111 124.502 120.400 -0.015 0.000 2.740 296 D HA -0.146 4.489 4.640 -0.008 0.000 0.231 296 D C -1.787 174.220 176.300 -0.488 0.000 1.194 296 D CA 0.442 54.423 54.000 -0.031 0.000 0.673 296 D CB -0.361 40.444 40.800 0.007 0.000 0.995 296 D HN 0.448 nan 8.370 nan 0.000 0.411 297 P HA -0.087 nan 4.420 nan 0.000 0.223 297 P C 0.313 176.695 177.300 -1.531 0.000 1.151 297 P CA 0.966 63.307 63.100 -1.266 0.000 0.787 297 P CB 0.281 31.040 31.700 -1.569 0.000 0.788 298 F N -0.787 118.555 119.950 -1.015 0.000 2.640 298 F HA 0.627 5.149 4.527 -0.008 0.000 0.324 298 F C 0.703 176.371 175.800 -0.219 0.000 1.077 298 F CA -1.500 56.059 58.000 -0.735 0.000 0.965 298 F CB 0.384 38.835 39.000 -0.915 0.000 1.351 298 F HN -0.235 nan 8.300 nan 0.000 0.487 299 A N 0.129 122.971 122.820 0.037 0.000 2.296 299 A HA 0.300 4.615 4.320 -0.008 0.000 0.264 299 A C 1.117 178.699 177.584 -0.002 0.000 1.097 299 A CA -0.041 51.884 52.037 -0.185 0.000 0.811 299 A CB 0.019 18.456 19.000 -0.938 0.000 1.072 299 A HN 0.922 nan 8.150 nan 0.000 0.495 300 E N -0.696 119.443 120.200 -0.102 0.000 2.427 300 E HA -0.074 4.271 4.350 -0.008 0.000 0.196 300 E C -0.573 175.838 176.600 -0.315 0.000 1.028 300 E CA 1.123 57.438 56.400 -0.141 0.000 0.864 300 E CB 0.064 29.735 29.700 -0.049 0.000 0.813 300 E HN 0.608 nan 8.360 nan 0.000 0.514 301 D N 0.800 121.032 120.400 -0.280 0.000 2.582 301 D HA 0.012 4.647 4.640 -0.008 0.000 0.246 301 D C -0.490 175.603 176.300 -0.345 0.000 1.334 301 D CA -0.064 53.698 54.000 -0.398 0.000 0.805 301 D CB 0.436 41.239 40.800 0.004 0.000 1.087 301 D HN 0.008 nan 8.370 nan 0.000 0.499 302 D N -0.001 120.245 120.400 -0.257 0.000 2.994 302 D HA 0.033 4.668 4.640 -0.008 0.000 0.240 302 D C 1.043 177.436 176.300 0.155 0.000 1.195 302 D CA -0.384 53.596 54.000 -0.034 0.000 0.957 302 D CB -0.343 40.370 40.800 -0.146 0.000 1.105 302 D HN 0.131 nan 8.370 nan 0.000 0.477 303 W N 0.767 122.154 121.300 0.145 0.000 2.318 303 W HA -0.158 4.497 4.660 -0.009 0.000 0.313 303 W C 2.108 178.733 176.519 0.176 0.000 1.221 303 W CA 0.754 58.169 57.345 0.115 0.000 1.266 303 W CB -0.093 29.380 29.460 0.021 0.000 1.150 303 W HN 0.282 nan 8.180 nan 0.000 0.496 304 E N -0.103 120.305 120.200 0.347 0.000 2.153 304 E HA -0.187 4.157 4.350 -0.008 0.000 0.194 304 E C 2.293 178.984 176.600 0.153 0.000 0.988 304 E CA 1.182 57.719 56.400 0.228 0.000 0.811 304 E CB -0.507 29.290 29.700 0.161 0.000 0.746 304 E HN 0.311 nan 8.360 nan 0.000 0.466 305 A N 0.836 123.684 122.820 0.047 0.000 1.898 305 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 305 A C 1.685 178.987 177.584 -0.469 0.000 1.181 305 A CA 0.908 52.744 52.037 -0.334 0.000 0.620 305 A CB -0.848 17.828 19.000 -0.541 0.000 0.819 305 A HN 0.281 nan 8.150 nan 0.000 0.442 306 W N 0.644 121.830 121.300 -0.191 0.000 2.333 306 W HA -0.143 4.512 4.660 -0.009 0.000 0.316 306 W C 2.869 179.505 176.519 0.195 0.000 1.215 306 W CA 1.845 59.248 57.345 0.098 0.000 1.278 306 W CB -0.838 28.706 29.460 0.141 0.000 1.154 306 W HN 0.252 nan 8.180 nan 0.000 0.486 307 S N -1.162 114.790 115.700 0.420 0.000 2.370 307 S HA -0.318 4.146 4.470 -0.008 0.000 0.226 307 S C 1.497 176.285 174.600 0.314 0.000 1.033 307 S CA 1.876 60.275 58.200 0.331 0.000 1.011 307 S CB -0.785 62.569 63.200 0.258 0.000 0.852 307 S HN 0.436 nan 8.310 nan 0.000 0.457 308 H N 0.665 119.835 119.070 0.167 0.000 2.293 308 H HA -0.082 4.469 4.556 -0.009 0.000 0.300 308 H C 1.850 177.306 175.328 0.214 0.000 1.082 308 H CA 1.872 58.004 56.048 0.140 0.000 1.308 308 H CB -0.566 29.231 29.762 0.059 0.000 1.375 308 H HN 0.349 nan 8.280 nan 0.000 0.495 309 F N -0.040 119.907 119.950 -0.005 0.000 2.171 309 F HA -0.148 4.374 4.527 -0.009 0.000 0.300 309 F C 2.026 177.883 175.800 0.096 0.000 1.090 309 F CA 1.217 59.240 58.000 0.038 0.000 1.293 309 F CB -0.905 38.234 39.000 0.231 0.000 1.013 309 F HN 0.268 nan 8.300 nan 0.000 0.486 310 F N 1.272 121.210 119.950 -0.019 0.000 2.269 310 F HA -0.146 4.376 4.527 -0.009 0.000 0.301 310 F C 2.075 177.796 175.800 -0.133 0.000 1.082 310 F CA 1.574 59.514 58.000 -0.100 0.000 1.360 310 F CB -0.435 38.611 39.000 0.075 0.000 1.041 310 F HN -0.107 nan 8.300 nan 0.000 0.512 311 K N -0.842 119.545 120.400 -0.020 0.000 2.147 311 K HA -0.109 4.206 4.320 -0.008 0.000 0.205 311 K C 1.775 178.262 176.600 -0.189 0.000 1.049 311 K CA 1.872 58.116 56.287 -0.071 0.000 0.936 311 K CB -0.340 32.150 32.500 -0.017 0.000 0.722 311 K HN 0.426 nan 8.250 nan 0.000 0.446 312 T N -2.919 111.498 114.554 -0.229 0.000 2.959 312 T HA 0.364 4.709 4.350 -0.008 0.000 0.254 312 T C 0.677 175.268 174.700 -0.182 0.000 1.003 312 T CA -0.323 61.670 62.100 -0.179 0.000 0.950 312 T CB 0.302 69.093 68.868 -0.130 0.000 1.090 312 T HN 0.063 nan 8.240 nan 0.000 0.503 313 A N 0.803 123.367 122.820 -0.428 0.000 2.462 313 A HA 0.634 4.949 4.320 -0.008 0.000 0.243 313 A C 1.198 178.538 177.584 -0.407 0.000 1.076 313 A CA 0.002 51.715 52.037 -0.539 0.000 0.773 313 A CB -0.015 18.263 19.000 -1.204 0.000 1.010 313 A HN 0.586 nan 8.150 nan 0.000 0.493 314 G N 1.126 109.775 108.800 -0.252 0.000 3.863 314 G HA2 0.470 4.425 3.960 -0.008 0.000 0.290 314 G HA3 0.470 4.425 3.960 -0.008 0.000 0.290 314 G C 0.083 174.874 174.900 -0.183 0.000 1.018 314 G CA 0.447 45.422 45.100 -0.207 0.000 0.824 314 G HN 1.011 nan 8.290 nan 0.000 0.507 315 I N -4.422 116.027 120.570 -0.202 0.000 3.174 315 I HA 0.590 4.755 4.170 -0.008 0.000 0.313 315 I C -0.286 175.713 176.117 -0.197 0.000 1.155 315 I CA -1.549 59.657 61.300 -0.157 0.000 0.977 315 I CB 1.703 39.674 38.000 -0.048 0.000 1.248 315 I HN -0.082 nan 8.210 nan 0.000 0.453 316 Q N 2.391 122.083 119.800 -0.180 0.000 2.269 316 Q HA 0.160 4.495 4.340 -0.008 0.000 0.300 316 Q C -1.257 174.716 176.000 -0.045 0.000 1.070 316 Q CA 0.149 55.856 55.803 -0.160 0.000 0.957 316 Q CB 0.545 29.282 28.738 -0.002 0.000 1.131 316 Q HN 0.493 nan 8.270 nan 0.000 0.377 317 I N 5.859 126.428 120.570 -0.002 0.000 2.354 317 I HA 0.235 4.400 4.170 -0.008 0.000 0.286 317 I C -0.475 175.673 176.117 0.050 0.000 1.007 317 I CA -0.648 60.701 61.300 0.080 0.000 1.167 317 I CB 1.064 39.217 38.000 0.255 0.000 1.320 317 I HN 0.391 nan 8.210 nan 0.000 0.458 318 V N 5.580 125.522 119.914 0.046 0.000 2.407 318 V HA 0.606 4.721 4.120 -0.008 0.000 0.278 318 V C 0.708 176.887 176.094 0.143 0.000 1.037 318 V CA -0.747 61.567 62.300 0.022 0.000 0.900 318 V CB 1.424 33.230 31.823 -0.030 0.000 0.983 318 V HN 0.834 nan 8.190 nan 0.000 0.459 319 A N 2.982 125.838 122.820 0.059 0.000 2.289 319 A HA 0.576 4.891 4.320 -0.008 0.000 0.298 319 A C 0.306 177.908 177.584 0.030 0.000 1.208 319 A CA -0.209 51.840 52.037 0.019 0.000 0.845 319 A CB 0.760 19.670 19.000 -0.149 0.000 1.125 319 A HN 0.895 nan 8.150 nan 0.000 0.517 320 D N 0.768 121.191 120.400 0.039 0.000 3.136 320 D HA -0.005 4.630 4.640 -0.008 0.000 0.254 320 D C 0.656 176.950 176.300 -0.010 0.000 1.563 320 D CA 0.562 54.572 54.000 0.017 0.000 1.225 320 D CB 0.184 40.996 40.800 0.020 0.000 1.079 320 D HN 0.386 nan 8.370 nan 0.000 0.314 321 D N 0.368 120.763 120.400 -0.007 0.000 2.269 321 D HA -0.073 4.562 4.640 -0.008 0.000 0.208 321 D C 2.079 178.338 176.300 -0.069 0.000 0.963 321 D CA 0.219 54.206 54.000 -0.022 0.000 0.864 321 D CB 0.016 40.803 40.800 -0.022 0.000 0.936 321 D HN 0.174 nan 8.370 nan 0.000 0.505 322 L N 0.832 121.948 121.223 -0.177 0.000 2.042 322 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 322 L C 2.052 178.751 176.870 -0.285 0.000 1.076 322 L CA 1.964 56.539 54.840 -0.443 0.000 0.749 322 L CB -0.520 40.968 42.059 -0.952 0.000 0.893 322 L HN 0.090 nan 8.230 nan 0.000 0.432 323 T N -4.410 110.058 114.554 -0.143 0.000 2.969 323 T HA 0.127 4.472 4.350 -0.008 0.000 0.250 323 T C 0.872 175.559 174.700 -0.022 0.000 1.021 323 T CA 0.342 62.413 62.100 -0.049 0.000 1.003 323 T CB -0.642 68.240 68.868 0.024 0.000 1.040 323 T HN 0.439 nan 8.240 nan 0.000 0.492 324 V N 1.319 121.225 119.914 -0.013 0.000 5.342 324 V HA -0.243 3.872 4.120 -0.008 0.000 0.236 324 V C 0.475 176.569 176.094 -0.001 0.000 0.696 324 V CA 0.821 63.123 62.300 0.004 0.000 0.609 324 V CB -3.417 28.423 31.823 0.028 0.000 0.315 324 V HN 0.753 nan 8.190 nan 0.000 0.632 325 T N -1.149 113.404 114.554 -0.003 0.000 4.040 325 T HA -0.263 4.082 4.350 -0.008 0.000 0.341 325 T C 0.242 174.926 174.700 -0.026 0.000 0.758 325 T CA 1.547 63.641 62.100 -0.011 0.000 1.893 325 T CB -1.540 67.326 68.868 -0.002 0.000 1.886 325 T HN 1.291 nan 8.240 nan 0.000 0.833 326 N N 0.647 119.328 118.700 -0.032 0.000 2.479 326 N HA 0.333 5.068 4.740 -0.008 0.000 0.261 326 N C -1.903 173.566 175.510 -0.068 0.000 0.979 326 N CA -2.350 50.675 53.050 -0.042 0.000 0.930 326 N CB 2.113 40.582 38.487 -0.030 0.000 1.172 326 N HN -0.102 nan 8.380 nan 0.000 0.499 327 P HA -0.147 nan 4.420 nan 0.000 0.217 327 P C 0.630 177.862 177.300 -0.114 0.000 1.148 327 P CA 1.617 64.651 63.100 -0.111 0.000 0.834 327 P CB 0.476 32.120 31.700 -0.094 0.000 0.783 328 K N -0.785 119.562 120.400 -0.088 0.000 2.057 328 K HA -0.047 4.268 4.320 -0.008 0.000 0.206 328 K C 2.203 178.748 176.600 -0.092 0.000 1.050 328 K CA 0.996 57.230 56.287 -0.090 0.000 0.935 328 K CB -0.194 32.263 32.500 -0.072 0.000 0.715 328 K HN 0.065 nan 8.250 nan 0.000 0.439 329 R N 0.795 121.256 120.500 -0.064 0.000 2.090 329 R HA 0.018 4.353 4.340 -0.008 0.000 0.228 329 R C 2.311 178.612 176.300 0.000 0.000 1.110 329 R CA 0.986 57.083 56.100 -0.005 0.000 0.973 329 R CB -0.525 29.777 30.300 0.003 0.000 0.869 329 R HN 0.246 nan 8.270 nan 0.000 0.440 330 I N 1.220 121.739 120.570 -0.084 0.000 2.208 330 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 330 I C 2.637 178.590 176.117 -0.274 0.000 1.097 330 I CA 1.399 62.578 61.300 -0.202 0.000 1.363 330 I CB -0.490 37.323 38.000 -0.312 0.000 1.051 330 I HN 0.096 nan 8.210 nan 0.000 0.413 331 A N 0.440 123.126 122.820 -0.224 0.000 1.902 331 A HA -0.208 4.107 4.320 -0.008 0.000 0.217 331 A C 2.396 179.853 177.584 -0.212 0.000 1.181 331 A CA 2.461 54.364 52.037 -0.222 0.000 0.623 331 A CB -1.112 17.782 19.000 -0.178 0.000 0.818 331 A HN 0.396 nan 8.150 nan 0.000 0.443 332 T N 0.423 114.842 114.554 -0.224 0.000 2.684 332 T HA -0.067 4.278 4.350 -0.008 0.000 0.267 332 T C 2.216 176.713 174.700 -0.339 0.000 1.036 332 T CA 1.731 63.604 62.100 -0.378 0.000 1.148 332 T CB -0.495 68.024 68.868 -0.583 0.000 0.863 332 T HN 0.611 nan 8.240 nan 0.000 0.436 333 A N 0.844 123.628 122.820 -0.060 0.000 1.933 333 A HA -0.004 4.311 4.320 -0.008 0.000 0.218 333 A C 2.278 179.969 177.584 0.179 0.000 1.175 333 A CA 1.170 53.348 52.037 0.235 0.000 0.628 333 A CB -0.746 18.517 19.000 0.438 0.000 0.814 333 A HN 0.522 nan 8.150 nan 0.000 0.444 334 I N -0.736 119.846 120.570 0.020 0.000 2.202 334 I HA -0.208 3.957 4.170 -0.008 0.000 0.242 334 I C 2.602 178.707 176.117 -0.021 0.000 1.091 334 I CA 1.466 62.767 61.300 0.003 0.000 1.368 334 I CB -0.263 37.595 38.000 -0.237 0.000 1.058 334 I HN 0.363 nan 8.210 nan 0.000 0.410 335 E N 1.677 121.819 120.200 -0.095 0.000 2.085 335 E HA -0.239 4.106 4.350 -0.008 0.000 0.194 335 E C 1.762 178.316 176.600 -0.076 0.000 0.994 335 E CA 1.445 57.786 56.400 -0.099 0.000 0.801 335 E CB 0.058 29.666 29.700 -0.154 0.000 0.743 335 E HN 0.466 nan 8.360 nan 0.000 0.453 336 K N 0.363 120.707 120.400 -0.093 0.000 2.444 336 K HA 0.054 4.369 4.320 -0.008 0.000 0.193 336 K C -0.058 176.551 176.600 0.015 0.000 1.024 336 K CA -0.045 56.214 56.287 -0.047 0.000 1.077 336 K CB 0.236 32.685 32.500 -0.086 0.000 0.833 336 K HN 0.019 nan 8.250 nan 0.000 0.517 337 K N -0.118 120.270 120.400 -0.020 0.000 3.419 337 K HA -0.241 4.074 4.320 -0.008 0.000 0.272 337 K C 0.448 176.840 176.600 -0.346 0.000 0.973 337 K CA 0.209 56.400 56.287 -0.159 0.000 0.749 337 K CB -1.286 31.207 32.500 -0.012 0.000 1.403 337 K HN 0.358 nan 8.250 nan 0.000 0.456 338 A N -0.119 122.587 122.820 -0.191 0.000 2.014 338 A HA 0.536 4.851 4.320 -0.008 0.000 0.210 338 A C 0.753 178.310 177.584 -0.045 0.000 1.188 338 A CA 1.209 53.269 52.037 0.039 0.000 0.731 338 A CB 0.441 19.571 19.000 0.216 0.000 0.858 338 A HN 0.669 nan 8.150 nan 0.000 0.464 339 A N -0.480 122.082 122.820 -0.429 0.000 2.588 339 A HA 0.576 4.891 4.320 -0.008 0.000 0.290 339 A C -1.329 175.685 177.584 -0.949 0.000 1.136 339 A CA 0.241 52.023 52.037 -0.425 0.000 0.681 339 A CB 0.599 19.416 19.000 -0.305 0.000 1.282 339 A HN 0.265 nan 8.150 nan 0.000 0.421 340 D N -1.347 118.589 120.400 -0.774 0.000 2.636 340 D HA 0.536 5.171 4.640 -0.008 0.000 0.270 340 D C -0.264 175.609 176.300 -0.710 0.000 1.430 340 D CA 0.704 54.121 54.000 -0.970 0.000 0.796 340 D CB 0.453 41.271 40.800 0.029 0.000 1.117 340 D HN 1.212 nan 8.370 nan 0.000 0.480 341 A N 0.148 122.495 122.820 -0.789 0.000 2.547 341 A HA 0.600 4.915 4.320 -0.008 0.000 0.297 341 A C -1.932 175.613 177.584 -0.066 0.000 1.056 341 A CA -0.939 50.986 52.037 -0.187 0.000 0.688 341 A CB 1.423 20.429 19.000 0.011 0.000 1.282 341 A HN 0.193 nan 8.150 nan 0.000 0.400 342 L N 1.935 123.290 121.223 0.219 0.000 2.282 342 L HA 0.715 5.050 4.340 -0.008 0.000 0.288 342 L C -0.833 176.082 176.870 0.075 0.000 1.033 342 L CA -0.568 54.401 54.840 0.215 0.000 0.807 342 L CB 1.198 43.393 42.059 0.226 0.000 1.209 342 L HN 0.682 nan 8.230 nan 0.000 0.423 343 L N 5.818 127.071 121.223 0.050 0.000 2.325 343 L HA 0.343 4.678 4.340 -0.008 0.000 0.284 343 L C -0.570 176.319 176.870 0.031 0.000 1.089 343 L CA 0.324 55.179 54.840 0.026 0.000 0.836 343 L CB 0.642 42.710 42.059 0.016 0.000 1.184 343 L HN 0.696 nan 8.230 nan 0.000 0.444 344 L N 6.266 127.506 121.223 0.029 0.000 2.268 344 L HA 0.364 4.699 4.340 -0.008 0.000 0.289 344 L C -0.542 176.357 176.870 0.048 0.000 1.064 344 L CA -0.249 54.608 54.840 0.029 0.000 0.824 344 L CB -0.026 42.046 42.059 0.022 0.000 1.202 344 L HN 0.595 nan 8.230 nan 0.000 0.433 345 K N 4.150 124.573 120.400 0.039 0.000 2.389 345 K HA 0.180 4.495 4.320 -0.008 0.000 0.261 345 K C 1.025 177.644 176.600 0.031 0.000 1.014 345 K CA -0.467 55.846 56.287 0.043 0.000 0.920 345 K CB 1.842 34.359 32.500 0.028 0.000 1.149 345 K HN 0.555 nan 8.250 nan 0.000 0.444 346 V N 0.188 120.128 119.914 0.043 0.000 2.469 346 V HA -0.290 3.824 4.120 -0.008 0.000 0.251 346 V C 1.576 177.664 176.094 -0.011 0.000 1.064 346 V CA 1.935 64.246 62.300 0.018 0.000 1.066 346 V CB -0.596 31.232 31.823 0.009 0.000 0.667 346 V HN 0.887 nan 8.190 nan 0.000 0.461 347 N N 0.039 118.732 118.700 -0.012 0.000 2.398 347 N HA -0.071 4.664 4.740 -0.008 0.000 0.188 347 N C 1.649 177.147 175.510 -0.019 0.000 1.122 347 N CA 0.757 53.792 53.050 -0.026 0.000 0.866 347 N CB -0.070 38.399 38.487 -0.031 0.000 0.970 347 N HN 0.675 nan 8.380 nan 0.000 0.462 348 Q N -0.325 119.469 119.800 -0.010 0.000 2.311 348 Q HA 0.063 4.398 4.340 -0.008 0.000 0.203 348 Q C 1.073 177.069 176.000 -0.007 0.000 0.954 348 Q CA 0.802 56.601 55.803 -0.007 0.000 0.885 348 Q CB 0.271 29.009 28.738 -0.000 0.000 0.963 348 Q HN 0.356 nan 8.270 nan 0.000 0.471 349 I N -2.592 117.972 120.570 -0.011 0.000 4.197 349 I HA 0.225 4.390 4.170 -0.008 0.000 0.307 349 I C 0.979 177.085 176.117 -0.017 0.000 1.236 349 I CA 1.232 62.525 61.300 -0.013 0.000 1.321 349 I CB 1.251 39.243 38.000 -0.014 0.000 1.309 349 I HN 0.141 nan 8.210 nan 0.000 0.450 350 G N 0.602 109.388 108.800 -0.022 0.000 2.184 350 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.206 350 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.206 350 G C 0.454 175.336 174.900 -0.031 0.000 0.995 350 G CA 0.312 45.394 45.100 -0.030 0.000 0.651 350 G HN 0.742 nan 8.290 nan 0.000 0.511 351 T N -2.436 112.105 114.554 -0.022 0.000 2.906 351 T HA 0.668 5.013 4.350 -0.008 0.000 0.295 351 T C 1.016 175.709 174.700 -0.013 0.000 1.075 351 T CA -0.011 62.079 62.100 -0.017 0.000 1.005 351 T CB 2.027 70.899 68.868 0.007 0.000 1.136 351 T HN 0.878 nan 8.240 nan 0.000 0.498 352 L N 1.749 122.966 121.223 -0.010 0.000 2.046 352 L HA 0.080 4.415 4.340 -0.008 0.000 0.208 352 L C 2.567 179.464 176.870 0.044 0.000 1.077 352 L CA 1.989 56.846 54.840 0.030 0.000 0.747 352 L CB -1.275 40.818 42.059 0.056 0.000 0.896 352 L HN 0.849 nan 8.230 nan 0.000 0.432 353 S N -0.396 115.325 115.700 0.035 0.000 2.368 353 S HA -0.197 4.268 4.470 -0.008 0.000 0.225 353 S C 1.775 176.382 174.600 0.011 0.000 1.030 353 S CA 1.599 59.815 58.200 0.027 0.000 0.999 353 S CB -0.285 62.932 63.200 0.028 0.000 0.844 353 S HN 0.568 nan 8.310 nan 0.000 0.459 354 E N 0.846 121.049 120.200 0.004 0.000 2.106 354 E HA -0.048 4.297 4.350 -0.008 0.000 0.192 354 E C 2.242 178.833 176.600 -0.015 0.000 0.984 354 E CA 1.066 57.459 56.400 -0.011 0.000 0.806 354 E CB -0.104 29.587 29.700 -0.014 0.000 0.750 354 E HN 0.327 nan 8.360 nan 0.000 0.458 355 S N 0.913 116.613 115.700 0.001 0.000 2.368 355 S HA -0.129 4.336 4.470 -0.008 0.000 0.225 355 S C 2.031 176.631 174.600 -0.000 0.000 1.030 355 S CA 0.819 59.023 58.200 0.007 0.000 0.999 355 S CB -0.134 63.090 63.200 0.040 0.000 0.844 355 S HN 0.200 nan 8.310 nan 0.000 0.459 356 I N 1.111 121.691 120.570 0.016 0.000 2.252 356 I HA -0.170 3.995 4.170 -0.008 0.000 0.245 356 I C 2.500 178.607 176.117 -0.018 0.000 1.102 356 I CA 1.070 62.378 61.300 0.014 0.000 1.385 356 I CB -0.201 37.816 38.000 0.030 0.000 1.064 356 I HN 0.161 nan 8.210 nan 0.000 0.414 357 K N 1.637 122.022 120.400 -0.025 0.000 2.063 357 K HA -0.164 4.151 4.320 -0.008 0.000 0.208 357 K C 2.048 178.597 176.600 -0.085 0.000 1.048 357 K CA 1.840 58.100 56.287 -0.046 0.000 0.928 357 K CB -0.501 31.974 32.500 -0.042 0.000 0.713 357 K HN 0.285 nan 8.250 nan 0.000 0.442 358 A N 0.423 123.190 122.820 -0.089 0.000 1.908 358 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 358 A C 2.382 179.849 177.584 -0.195 0.000 1.181 358 A CA 2.324 54.285 52.037 -0.128 0.000 0.627 358 A CB -1.135 17.810 19.000 -0.091 0.000 0.818 358 A HN 0.441 nan 8.150 nan 0.000 0.445 359 A N -0.870 121.830 122.820 -0.200 0.000 1.898 359 A HA -0.185 4.130 4.320 -0.008 0.000 0.216 359 A C 2.129 179.444 177.584 -0.449 0.000 1.181 359 A CA 1.621 53.420 52.037 -0.397 0.000 0.620 359 A CB -0.537 18.302 19.000 -0.268 0.000 0.819 359 A HN 0.665 nan 8.150 nan 0.000 0.442 360 Q N -0.467 119.243 119.800 -0.149 0.000 2.079 360 Q HA -0.158 4.177 4.340 -0.008 0.000 0.200 360 Q C 1.471 177.435 176.000 -0.060 0.000 0.974 360 Q CA 1.340 57.140 55.803 -0.004 0.000 0.840 360 Q CB -0.221 28.532 28.738 0.024 0.000 0.898 360 Q HN 0.565 nan 8.270 nan 0.000 0.430 361 D N 0.235 120.550 120.400 -0.140 0.000 2.123 361 D HA -0.114 4.521 4.640 -0.008 0.000 0.196 361 D C 2.021 178.154 176.300 -0.279 0.000 0.992 361 D CA 1.234 55.120 54.000 -0.191 0.000 0.833 361 D CB -0.197 40.469 40.800 -0.223 0.000 0.954 361 D HN 0.042 nan 8.370 nan 0.000 0.455 362 S N 0.289 115.780 115.700 -0.349 0.000 2.351 362 S HA -0.145 4.320 4.470 -0.008 0.000 0.220 362 S C 1.827 176.382 174.600 -0.076 0.000 1.035 362 S CA 0.750 58.729 58.200 -0.368 0.000 1.031 362 S CB -0.451 62.588 63.200 -0.268 0.000 0.928 362 S HN 0.161 nan 8.310 nan 0.000 0.433 363 F N 1.876 121.830 119.950 0.007 0.000 2.161 363 F HA -0.035 4.487 4.527 -0.009 0.000 0.300 363 F C 2.588 178.395 175.800 0.011 0.000 1.089 363 F CA 0.255 58.278 58.000 0.038 0.000 1.282 363 F CB -1.280 37.731 39.000 0.018 0.000 1.010 363 F HN 0.204 nan 8.300 nan 0.000 0.485 364 A N -0.574 122.330 122.820 0.139 0.000 2.121 364 A HA 0.204 4.519 4.320 -0.008 0.000 0.218 364 A C 2.153 179.752 177.584 0.025 0.000 1.154 364 A CA 1.222 53.292 52.037 0.056 0.000 0.679 364 A CB -0.916 18.086 19.000 0.003 0.000 0.795 364 A HN 0.233 nan 8.150 nan 0.000 0.458 365 A N -1.893 120.925 122.820 -0.004 0.000 2.345 365 A HA 0.455 4.770 4.320 -0.008 0.000 0.225 365 A C 1.622 179.331 177.584 0.209 0.000 1.243 365 A CA 0.973 53.009 52.037 -0.002 0.000 0.875 365 A CB -0.737 18.108 19.000 -0.259 0.000 0.929 365 A HN 1.737 nan 8.150 nan 0.000 0.502 366 G N -2.149 106.805 108.800 0.258 0.000 2.159 366 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.256 366 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.256 366 G C -0.085 175.146 174.900 0.552 0.000 0.977 366 G CA 0.202 45.518 45.100 0.360 0.000 0.652 366 G HN 0.363 nan 8.290 nan 0.000 0.531 367 W N 0.667 122.073 121.300 0.177 0.000 2.126 367 W HA 0.592 5.247 4.660 -0.009 0.000 0.346 367 W C 1.130 177.674 176.519 0.040 0.000 1.279 367 W CA 0.215 57.625 57.345 0.109 0.000 1.259 367 W CB 0.262 29.747 29.460 0.041 0.000 1.133 367 W HN 0.428 nan 8.180 nan 0.000 0.592 368 G N 0.024 108.825 108.800 0.001 0.000 2.547 368 G HA2 0.542 4.497 3.960 -0.008 0.000 0.291 368 G HA3 0.542 4.497 3.960 -0.008 0.000 0.291 368 G C -1.597 173.398 174.900 0.158 0.000 1.211 368 G CA -0.642 44.454 45.100 -0.006 0.000 0.950 368 G HN 0.281 nan 8.290 nan 0.000 0.504 369 V N 0.945 120.976 119.914 0.195 0.000 2.524 369 V HA 0.347 4.461 4.120 -0.008 0.000 0.297 369 V C -0.256 175.901 176.094 0.105 0.000 1.035 369 V CA -0.462 61.881 62.300 0.073 0.000 0.867 369 V CB 1.662 33.405 31.823 -0.133 0.000 1.004 369 V HN 0.796 nan 8.190 nan 0.000 0.426 370 M N 5.711 125.337 119.600 0.045 0.000 2.069 370 M HA 0.487 4.961 4.480 -0.008 0.000 0.349 370 M C -0.726 175.588 176.300 0.022 0.000 1.194 370 M CA -0.410 54.894 55.300 0.008 0.000 1.081 370 M CB 1.090 33.623 32.600 -0.111 0.000 1.500 370 M HN 0.490 nan 8.290 nan 0.000 0.438 371 V N 3.796 123.740 119.914 0.050 0.000 2.763 371 V HA 0.149 4.264 4.120 -0.008 0.000 0.306 371 V C 0.274 176.402 176.094 0.057 0.000 1.059 371 V CA 0.181 62.517 62.300 0.059 0.000 1.138 371 V CB 1.214 33.080 31.823 0.070 0.000 0.940 371 V HN 0.894 nan 8.190 nan 0.000 0.489 372 S N 2.619 118.371 115.700 0.086 0.000 2.541 372 S HA 0.502 4.967 4.470 -0.008 0.000 0.280 372 S C -0.375 174.348 174.600 0.205 0.000 1.112 372 S CA -0.879 57.404 58.200 0.137 0.000 0.925 372 S CB 0.944 64.225 63.200 0.136 0.000 1.067 372 S HN 0.999 nan 8.310 nan 0.000 0.479 373 H N 2.193 121.289 119.070 0.043 0.000 2.654 373 H HA 0.561 5.111 4.556 -0.009 0.000 0.376 373 H C 0.042 175.387 175.328 0.028 0.000 1.503 373 H CA -0.882 55.191 56.048 0.042 0.000 1.464 373 H CB 0.369 30.155 29.762 0.041 0.000 1.565 373 H HN 0.311 nan 8.280 nan 0.000 0.614 374 R N -0.070 120.405 120.500 -0.042 0.000 2.758 374 R HA 0.108 4.443 4.340 -0.008 0.000 0.265 374 R C 1.312 177.390 176.300 -0.370 0.000 1.016 374 R CA -0.251 55.728 56.100 -0.201 0.000 1.040 374 R CB 1.262 31.512 30.300 -0.083 0.000 1.152 374 R HN 0.925 nan 8.270 nan 0.000 0.503 375 S N -0.549 114.971 115.700 -0.299 0.000 2.419 375 S HA -0.053 4.412 4.470 -0.008 0.000 0.233 375 S C 1.088 175.625 174.600 -0.105 0.000 1.016 375 S CA 0.698 58.764 58.200 -0.224 0.000 0.974 375 S CB -0.153 62.971 63.200 -0.126 0.000 0.786 375 S HN 0.691 nan 8.310 nan 0.000 0.492 376 G N 1.730 110.484 108.800 -0.076 0.000 2.475 376 G HA2 0.524 4.479 3.960 -0.008 0.000 0.322 376 G HA3 0.524 4.479 3.960 -0.008 0.000 0.322 376 G C -0.386 174.503 174.900 -0.017 0.000 1.044 376 G CA -0.416 44.665 45.100 -0.031 0.000 1.047 376 G HN 0.131 nan 8.290 nan 0.000 0.436 377 E N 0.379 120.587 120.200 0.013 0.000 2.390 377 E HA 0.697 5.042 4.350 -0.008 0.000 0.249 377 E C 0.455 177.082 176.600 0.045 0.000 0.981 377 E CA -0.395 56.030 56.400 0.042 0.000 0.860 377 E CB 2.115 31.867 29.700 0.088 0.000 1.278 377 E HN 0.574 nan 8.360 nan 0.000 0.416 378 T N -2.967 111.620 114.554 0.056 0.000 2.716 378 T HA 0.229 4.574 4.350 -0.008 0.000 0.286 378 T C 0.689 175.428 174.700 0.064 0.000 1.052 378 T CA -0.639 61.494 62.100 0.055 0.000 1.024 378 T CB 0.917 69.810 68.868 0.042 0.000 1.349 378 T HN 0.404 nan 8.240 nan 0.000 0.525 379 E N 0.314 120.551 120.200 0.061 0.000 2.511 379 E HA -0.056 4.289 4.350 -0.008 0.000 0.196 379 E C 0.157 176.799 176.600 0.070 0.000 1.066 379 E CA 0.027 56.464 56.400 0.062 0.000 0.871 379 E CB -0.308 29.426 29.700 0.057 0.000 0.863 379 E HN 0.725 nan 8.360 nan 0.000 0.520 380 D N 2.141 122.587 120.400 0.076 0.000 2.488 380 D HA -0.048 4.587 4.640 -0.008 0.000 0.238 380 D C 0.266 176.636 176.300 0.116 0.000 1.138 380 D CA 0.965 55.025 54.000 0.099 0.000 0.873 380 D CB 0.990 41.846 40.800 0.095 0.000 1.183 380 D HN 0.155 nan 8.370 nan 0.000 0.458 381 T N 1.074 115.708 114.554 0.134 0.000 3.252 381 T HA 0.046 4.391 4.350 -0.008 0.000 0.286 381 T C 1.475 176.255 174.700 0.134 0.000 1.013 381 T CA -0.615 61.553 62.100 0.112 0.000 0.914 381 T CB -0.522 68.389 68.868 0.072 0.000 1.131 381 T HN 0.386 nan 8.240 nan 0.000 0.529 382 F N 3.110 123.091 119.950 0.052 0.000 2.120 382 F HA -0.071 4.449 4.527 -0.011 0.000 0.300 382 F C 1.824 177.656 175.800 0.054 0.000 1.095 382 F CA 1.939 59.973 58.000 0.057 0.000 1.249 382 F CB -0.158 38.873 39.000 0.053 0.000 0.995 382 F HN 0.375 nan 8.300 nan 0.000 0.480 383 I N -1.579 119.100 120.570 0.181 0.000 2.830 383 I HA 0.002 4.167 4.170 -0.008 0.000 0.263 383 I C 2.245 178.349 176.117 -0.022 0.000 1.230 383 I CA 1.062 62.419 61.300 0.095 0.000 1.480 383 I CB -1.164 36.924 38.000 0.147 0.000 1.095 383 I HN 0.114 nan 8.210 nan 0.000 0.455 384 A N 2.118 124.916 122.820 -0.037 0.000 1.858 384 A HA -0.239 4.076 4.320 -0.008 0.000 0.216 384 A C 1.822 179.327 177.584 -0.131 0.000 1.190 384 A CA 2.394 54.380 52.037 -0.085 0.000 0.617 384 A CB -0.971 17.985 19.000 -0.074 0.000 0.827 384 A HN 0.494 nan 8.150 nan 0.000 0.443 385 D N -0.832 119.474 120.400 -0.156 0.000 2.178 385 D HA -0.094 4.541 4.640 -0.008 0.000 0.202 385 D C 1.784 177.979 176.300 -0.175 0.000 0.974 385 D CA 1.053 54.973 54.000 -0.134 0.000 0.841 385 D CB -0.114 40.598 40.800 -0.148 0.000 0.953 385 D HN 0.337 nan 8.370 nan 0.000 0.478 386 L N 0.190 121.224 121.223 -0.315 0.000 2.027 386 L HA -0.075 4.260 4.340 -0.008 0.000 0.206 386 L C 2.101 178.948 176.870 -0.038 0.000 1.074 386 L CA 1.261 55.973 54.840 -0.212 0.000 0.745 386 L CB -0.525 41.434 42.059 -0.168 0.000 0.898 386 L HN 0.007 nan 8.230 nan 0.000 0.433 387 V N -1.289 118.609 119.914 -0.026 0.000 2.515 387 V HA -0.190 3.925 4.120 -0.008 0.000 0.250 387 V C 2.317 178.427 176.094 0.028 0.000 1.058 387 V CA 1.729 64.044 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 0.340 nan 8.190 nan 0.000 0.461 388 V N 0.645 120.548 119.914 -0.018 0.000 2.379 388 V HA -0.049 4.065 4.120 -0.008 0.000 0.245 388 V C 2.726 178.899 176.094 0.131 0.000 1.044 388 V CA 1.879 64.182 62.300 0.004 0.000 1.036 388 V CB -1.358 30.370 31.823 -0.157 0.000 0.664 388 V HN 0.606 nan 8.190 nan 0.000 0.453 389 G N -0.097 108.782 108.800 0.131 0.000 2.440 389 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.218 389 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.218 389 G C 1.495 176.470 174.900 0.126 0.000 1.154 389 G CA 0.806 46.006 45.100 0.167 0.000 0.767 389 G HN 0.487 nan 8.290 nan 0.000 0.552 390 L N -1.027 120.267 121.223 0.118 0.000 2.554 390 L HA 0.257 4.592 4.340 -0.008 0.000 0.226 390 L C 1.650 178.610 176.870 0.150 0.000 1.137 390 L CA 0.076 55.017 54.840 0.168 0.000 0.863 390 L CB 0.083 42.272 42.059 0.216 0.000 0.985 390 L HN 0.250 nan 8.230 nan 0.000 0.451 391 R N 0.319 120.875 120.500 0.094 0.000 3.651 391 R HA -0.217 4.117 4.340 -0.008 0.000 0.292 391 R C 1.419 177.725 176.300 0.010 0.000 1.161 391 R CA 0.708 56.824 56.100 0.026 0.000 0.787 391 R CB -1.552 28.712 30.300 -0.061 0.000 1.249 391 R HN 0.502 nan 8.270 nan 0.000 0.476 392 T N -4.315 110.315 114.554 0.127 0.000 2.978 392 T HA 0.142 4.487 4.350 -0.008 0.000 0.262 392 T C 1.517 176.302 174.700 0.142 0.000 1.063 392 T CA 1.415 63.648 62.100 0.222 0.000 1.140 392 T CB 0.362 69.426 68.868 0.326 0.000 0.886 392 T HN 0.910 nan 8.240 nan 0.000 0.470 393 G N 1.363 110.226 108.800 0.106 0.000 2.157 393 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.248 393 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.248 393 G C -0.157 174.844 174.900 0.169 0.000 0.979 393 G CA 0.265 45.422 45.100 0.096 0.000 0.650 393 G HN 1.072 nan 8.290 nan 0.000 0.529 394 Q N -1.121 118.789 119.800 0.183 0.000 2.352 394 Q HA 0.780 5.115 4.340 -0.008 0.000 0.270 394 Q C -1.072 175.013 176.000 0.142 0.000 1.006 394 Q CA -1.098 54.834 55.803 0.214 0.000 0.880 394 Q CB 2.304 31.196 28.738 0.257 0.000 1.392 394 Q HN 0.666 nan 8.270 nan 0.000 0.401 395 I N 1.624 122.294 120.570 0.167 0.000 2.769 395 I HA 0.562 4.727 4.170 -0.008 0.000 0.298 395 I C -1.800 174.377 176.117 0.100 0.000 1.128 395 I CA -0.875 60.484 61.300 0.098 0.000 1.031 395 I CB 2.299 40.346 38.000 0.078 0.000 1.235 395 I HN 0.804 nan 8.210 nan 0.000 0.423 396 K N 3.782 124.184 120.400 0.003 0.000 2.345 396 K HA 0.525 4.839 4.320 -0.008 0.000 0.255 396 K C -0.797 175.586 176.600 -0.362 0.000 0.934 396 K CA -0.584 55.658 56.287 -0.075 0.000 0.801 396 K CB 2.032 34.514 32.500 -0.029 0.000 1.137 396 K HN 0.505 nan 8.250 nan 0.000 0.424 397 T N 1.272 115.500 114.554 -0.543 0.000 3.684 397 T HA 0.362 4.707 4.350 -0.008 0.000 0.317 397 T C -0.216 174.166 174.700 -0.529 0.000 0.922 397 T CA 0.343 61.995 62.100 -0.746 0.000 0.999 397 T CB -0.255 68.495 68.868 -0.196 0.000 1.204 397 T HN 1.197 nan 8.240 nan 0.000 0.534 398 G N 0.968 109.494 108.800 -0.456 0.000 2.392 398 G HA2 0.440 4.395 3.960 -0.008 0.000 0.677 398 G HA3 0.440 4.395 3.960 -0.008 0.000 0.677 398 G C -0.171 174.688 174.900 -0.068 0.000 1.334 398 G CA -0.319 44.748 45.100 -0.055 0.000 0.961 398 G HN 0.807 nan 8.290 nan 0.000 0.616 399 A N 0.525 123.309 122.820 -0.060 0.000 2.475 399 A HA 0.628 4.943 4.320 -0.008 0.000 0.239 399 A C -1.056 176.340 177.584 -0.313 0.000 1.087 399 A CA 0.050 51.959 52.037 -0.213 0.000 0.779 399 A CB -0.015 18.834 19.000 -0.252 0.000 1.036 399 A HN 0.797 nan 8.150 nan 0.000 0.506 400 P HA 0.356 nan 4.420 nan 0.000 0.228 400 P C -0.632 176.385 177.300 -0.472 0.000 1.748 400 P CA 0.769 63.619 63.100 -0.416 0.000 0.909 400 P CB -0.406 31.055 31.700 -0.397 0.000 1.882 401 A N 0.914 123.518 122.820 -0.360 0.000 2.574 401 A HA 0.737 5.052 4.320 -0.008 0.000 0.297 401 A C -0.729 176.822 177.584 -0.055 0.000 1.062 401 A CA -0.765 51.172 52.037 -0.167 0.000 0.686 401 A CB 1.281 20.208 19.000 -0.121 0.000 1.285 401 A HN 0.169 nan 8.150 nan 0.000 0.403 402 R N 0.662 121.164 120.500 0.004 0.000 1.181 402 R HA -0.106 4.229 4.340 -0.008 0.000 0.422 402 R C 0.282 176.596 176.300 0.024 0.000 1.335 402 R CA 0.564 56.680 56.100 0.026 0.000 1.047 402 R CB -1.378 28.944 30.300 0.036 0.000 3.189 402 R HN 0.779 nan 8.270 nan 0.000 0.504 403 S N 1.560 117.280 115.700 0.033 0.000 2.562 403 S HA -0.094 4.371 4.470 -0.008 0.000 0.221 403 S C 1.630 176.256 174.600 0.044 0.000 0.975 403 S CA 0.834 59.055 58.200 0.034 0.000 0.918 403 S CB 0.023 63.245 63.200 0.037 0.000 0.772 403 S HN 0.697 nan 8.310 nan 0.000 0.531 404 E N 1.809 122.039 120.200 0.051 0.000 2.338 404 E HA -0.149 4.196 4.350 -0.008 0.000 0.197 404 E C 1.382 178.026 176.600 0.073 0.000 1.007 404 E CA 0.726 57.164 56.400 0.065 0.000 0.849 404 E CB -0.046 29.696 29.700 0.070 0.000 0.774 404 E HN 0.347 nan 8.360 nan 0.000 0.506 405 R N 0.268 120.802 120.500 0.057 0.000 2.074 405 R HA 0.149 4.484 4.340 -0.008 0.000 0.218 405 R C 2.484 178.797 176.300 0.021 0.000 1.137 405 R CA 0.160 56.283 56.100 0.039 0.000 0.998 405 R CB -0.857 29.450 30.300 0.012 0.000 0.895 405 R HN 0.171 nan 8.270 nan 0.000 0.442 406 L N 1.578 122.809 121.223 0.013 0.000 2.187 406 L HA -0.030 4.305 4.340 -0.008 0.000 0.213 406 L C 2.420 179.313 176.870 0.038 0.000 1.100 406 L CA 1.686 56.537 54.840 0.018 0.000 0.765 406 L CB -1.575 40.492 42.059 0.013 0.000 0.904 406 L HN 0.153 nan 8.230 nan 0.000 0.437 407 A N -0.184 122.660 122.820 0.042 0.000 1.908 407 A HA -0.242 4.072 4.320 -0.008 0.000 0.218 407 A C 2.370 179.981 177.584 0.046 0.000 1.181 407 A CA 1.765 53.830 52.037 0.046 0.000 0.627 407 A CB -0.305 18.726 19.000 0.052 0.000 0.818 407 A HN 0.249 nan 8.150 nan 0.000 0.445 408 K N -0.112 120.317 120.400 0.047 0.000 2.057 408 K HA 0.069 4.383 4.320 -0.008 0.000 0.206 408 K C 1.772 178.396 176.600 0.039 0.000 1.050 408 K CA 1.169 57.478 56.287 0.036 0.000 0.935 408 K CB -0.495 32.026 32.500 0.036 0.000 0.715 408 K HN 0.501 nan 8.250 nan 0.000 0.439 409 L N 0.831 122.104 121.223 0.084 0.000 2.093 409 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 409 L C 1.764 178.752 176.870 0.197 0.000 1.085 409 L CA 0.920 55.879 54.840 0.197 0.000 0.755 409 L CB -0.499 41.660 42.059 0.165 0.000 0.904 409 L HN 0.208 nan 8.230 nan 0.000 0.435 410 N N -0.001 118.762 118.700 0.106 0.000 2.120 410 N HA -0.237 4.498 4.740 -0.008 0.000 0.188 410 N C 1.880 177.417 175.510 0.046 0.000 1.024 410 N CA 1.184 54.283 53.050 0.082 0.000 0.852 410 N CB -0.300 38.219 38.487 0.053 0.000 1.003 410 N HN 0.276 nan 8.380 nan 0.000 0.424 411 Q N 0.911 120.721 119.800 0.017 0.000 2.135 411 Q HA 0.020 4.355 4.340 -0.008 0.000 0.204 411 Q C 1.955 177.896 176.000 -0.099 0.000 0.981 411 Q CA 1.141 56.930 55.803 -0.022 0.000 0.856 411 Q CB -0.341 28.388 28.738 -0.016 0.000 0.902 411 Q HN 0.399 nan 8.270 nan 0.000 0.425 412 L N -0.543 120.579 121.223 -0.168 0.000 2.093 412 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 412 L C 2.266 178.940 176.870 -0.326 0.000 1.085 412 L CA 0.701 55.276 54.840 -0.443 0.000 0.755 412 L CB -0.416 41.068 42.059 -0.958 0.000 0.904 412 L HN 0.290 nan 8.230 nan 0.000 0.435 413 L N -0.501 120.724 121.223 0.003 0.000 2.013 413 L HA -0.266 4.069 4.340 -0.008 0.000 0.212 413 L C 2.876 179.747 176.870 0.001 0.000 1.073 413 L CA 1.523 56.431 54.840 0.113 0.000 0.753 413 L CB -0.523 41.622 42.059 0.144 0.000 0.890 413 L HN 0.252 nan 8.230 nan 0.000 0.432 414 R N -0.116 120.368 120.500 -0.026 0.000 2.075 414 R HA -0.106 4.229 4.340 -0.008 0.000 0.232 414 R C 2.269 178.523 176.300 -0.076 0.000 1.126 414 R CA 1.284 57.367 56.100 -0.029 0.000 0.963 414 R CB -0.387 29.908 30.300 -0.008 0.000 0.858 414 R HN 0.347 nan 8.270 nan 0.000 0.435 415 I N 0.845 121.318 120.570 -0.162 0.000 2.179 415 I HA -0.269 3.896 4.170 -0.008 0.000 0.242 415 I C 2.681 178.618 176.117 -0.300 0.000 1.088 415 I CA 1.374 62.481 61.300 -0.321 0.000 1.357 415 I CB -0.374 37.292 38.000 -0.556 0.000 1.051 415 I HN 0.281 nan 8.210 nan 0.000 0.409 416 E N 1.375 121.440 120.200 -0.226 0.000 2.058 416 E HA -0.323 4.022 4.350 -0.008 0.000 0.194 416 E C 2.139 178.696 176.600 -0.071 0.000 0.997 416 E CA 1.773 58.095 56.400 -0.129 0.000 0.801 416 E CB -0.125 29.553 29.700 -0.038 0.000 0.746 416 E HN 0.495 nan 8.360 nan 0.000 0.450 417 E N 0.420 120.592 120.200 -0.047 0.000 2.077 417 E HA -0.279 4.066 4.350 -0.008 0.000 0.193 417 E C 2.079 178.666 176.600 -0.021 0.000 0.989 417 E CA 1.435 57.824 56.400 -0.019 0.000 0.800 417 E CB -0.106 29.591 29.700 -0.006 0.000 0.746 417 E HN 0.384 nan 8.360 nan 0.000 0.452 418 E N 0.096 120.276 120.200 -0.034 0.000 2.106 418 E HA -0.151 4.194 4.350 -0.008 0.000 0.192 418 E C 2.198 178.793 176.600 -0.009 0.000 0.984 418 E CA 0.728 57.124 56.400 -0.006 0.000 0.806 418 E CB 0.045 29.761 29.700 0.026 0.000 0.750 418 E HN 0.337 nan 8.360 nan 0.000 0.458 419 L N -0.358 120.827 121.223 -0.063 0.000 2.270 419 L HA 0.107 4.441 4.340 -0.008 0.000 0.210 419 L C 1.748 178.619 176.870 0.002 0.000 1.104 419 L CA 0.391 55.197 54.840 -0.055 0.000 0.804 419 L CB -0.534 41.425 42.059 -0.166 0.000 0.937 419 L HN 0.404 nan 8.230 nan 0.000 0.450 420 G N 1.775 110.574 108.800 -0.002 0.000 2.660 420 G HA2 -0.477 3.478 3.960 -0.008 0.000 0.321 420 G HA3 -0.477 3.478 3.960 -0.008 0.000 0.321 420 G C 0.398 175.318 174.900 0.034 0.000 1.246 420 G CA 0.780 45.890 45.100 0.017 0.000 1.000 420 G HN 0.548 nan 8.290 nan 0.000 0.550 421 D N 0.727 121.152 120.400 0.042 0.000 2.328 421 D HA 0.058 4.693 4.640 -0.008 0.000 0.226 421 D C 1.250 177.591 176.300 0.067 0.000 1.066 421 D CA 0.859 54.888 54.000 0.049 0.000 0.861 421 D CB -0.395 40.429 40.800 0.041 0.000 0.912 421 D HN 0.518 nan 8.370 nan 0.000 0.521 422 N N -0.072 118.680 118.700 0.086 0.000 2.279 422 N HA 0.240 4.975 4.740 -0.008 0.000 0.226 422 N C -0.747 174.873 175.510 0.183 0.000 1.126 422 N CA -0.237 52.894 53.050 0.135 0.000 0.846 422 N CB 0.316 38.910 38.487 0.179 0.000 1.050 422 N HN 0.196 nan 8.380 nan 0.000 0.502 423 A N 0.485 123.379 122.820 0.123 0.000 2.435 423 A HA 0.601 4.916 4.320 -0.008 0.000 0.304 423 A C -0.541 177.110 177.584 0.111 0.000 1.064 423 A CA -0.593 51.522 52.037 0.129 0.000 0.727 423 A CB 1.543 20.585 19.000 0.071 0.000 1.284 423 A HN 0.029 nan 8.150 nan 0.000 0.415 424 V N -1.028 118.957 119.914 0.119 0.000 2.864 424 V HA 0.836 4.951 4.120 -0.008 0.000 0.314 424 V C -0.559 175.648 176.094 0.189 0.000 1.073 424 V CA -0.907 61.474 62.300 0.134 0.000 0.956 424 V CB 1.510 33.390 31.823 0.095 0.000 1.023 424 V HN 0.964 nan 8.190 nan 0.000 0.435 425 F N 3.212 123.201 119.950 0.066 0.000 2.420 425 F HA 0.726 5.248 4.527 -0.009 0.000 0.352 425 F C 1.235 177.091 175.800 0.094 0.000 1.108 425 F CA -0.041 58.011 58.000 0.086 0.000 1.162 425 F CB 1.599 40.652 39.000 0.088 0.000 1.118 425 F HN 0.848 nan 8.300 nan 0.000 0.510 426 A N 4.999 127.491 122.820 -0.547 0.000 1.933 426 A HA 0.235 4.550 4.320 -0.008 0.000 0.218 426 A C 1.955 179.322 177.584 -0.362 0.000 1.175 426 A CA 1.402 53.237 52.037 -0.336 0.000 0.628 426 A CB -1.546 17.338 19.000 -0.195 0.000 0.814 426 A HN 1.634 nan 8.150 nan 0.000 0.444 427 G N -0.693 107.600 108.800 -0.845 0.000 2.611 427 G HA2 -0.396 3.558 3.960 -0.008 0.000 0.301 427 G HA3 -0.396 3.558 3.960 -0.008 0.000 0.301 427 G C 0.677 175.604 174.900 0.045 0.000 1.233 427 G CA 0.643 45.581 45.100 -0.269 0.000 0.993 427 G HN 0.482 nan 8.290 nan 0.000 0.553 428 E N 1.310 121.579 120.200 0.114 0.000 2.409 428 E HA -0.035 4.310 4.350 -0.008 0.000 0.198 428 E C 1.257 177.912 176.600 0.092 0.000 1.024 428 E CA 0.500 57.005 56.400 0.175 0.000 0.861 428 E CB -0.101 29.663 29.700 0.107 0.000 0.788 428 E HN 0.372 nan 8.360 nan 0.000 0.521 429 N N 0.514 119.237 118.700 0.039 0.000 2.327 429 N HA 0.003 4.738 4.740 -0.008 0.000 0.231 429 N C 0.870 176.341 175.510 -0.066 0.000 1.130 429 N CA -0.009 53.015 53.050 -0.044 0.000 0.845 429 N CB 0.081 38.562 38.487 -0.011 0.000 1.073 429 N HN 0.255 nan 8.380 nan 0.000 0.496 430 F N 0.066 120.027 119.950 0.018 0.000 2.216 430 F HA -0.080 4.442 4.527 -0.009 0.000 0.300 430 F C 2.355 178.196 175.800 0.068 0.000 1.085 430 F CA 0.922 58.944 58.000 0.035 0.000 1.326 430 F CB -0.663 38.402 39.000 0.108 0.000 1.027 430 F HN 0.090 nan 8.300 nan 0.000 0.497 431 H N -0.210 118.426 119.070 -0.723 0.000 2.353 431 H HA -0.088 4.463 4.556 -0.008 0.000 0.300 431 H C 0.873 176.008 175.328 -0.321 0.000 1.090 431 H CA 2.126 57.857 56.048 -0.528 0.000 1.327 431 H CB -0.427 28.875 29.762 -0.766 0.000 1.383 431 H HN 0.306 nan 8.280 nan 0.000 0.508 432 H N -0.360 118.599 119.070 -0.185 0.000 2.539 432 H HA 0.240 4.790 4.556 -0.009 0.000 0.293 432 H C 1.702 176.949 175.328 -0.136 0.000 1.156 432 H CA 0.426 56.370 56.048 -0.173 0.000 1.012 432 H CB 0.008 29.708 29.762 -0.104 0.000 1.600 432 H HN 0.585 nan 8.280 nan 0.000 0.538 433 G N 1.248 110.037 108.800 -0.017 0.000 2.469 433 G HA2 -0.303 3.651 3.960 -0.008 0.000 0.220 433 G HA3 -0.303 3.651 3.960 -0.008 0.000 0.220 433 G C 1.488 176.322 174.900 -0.111 0.000 1.136 433 G CA 1.026 46.109 45.100 -0.028 0.000 0.759 433 G HN 0.498 nan 8.290 nan 0.000 0.562 434 D N 0.363 120.610 120.400 -0.256 0.000 2.264 434 D HA -0.066 4.568 4.640 -0.008 0.000 0.208 434 D C 1.581 177.704 176.300 -0.296 0.000 0.966 434 D CA 0.680 54.411 54.000 -0.448 0.000 0.864 434 D CB -0.152 39.930 40.800 -1.198 0.000 0.933 434 D HN 0.190 nan 8.370 nan 0.000 0.499 435 K N 0.267 120.551 120.400 -0.193 0.000 2.374 435 K HA 0.248 4.563 4.320 -0.008 0.000 0.196 435 K C 1.136 177.679 176.600 -0.094 0.000 1.023 435 K CA -0.325 55.877 56.287 -0.143 0.000 1.103 435 K CB 0.731 33.146 32.500 -0.141 0.000 0.848 435 K HN 0.273 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.176 121.223 -0.078 0.000 2.949 436 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 436 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 436 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502