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 2xh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAAT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK IKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD ALTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKLLH 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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 V N 3.328 123.279 119.914 0.063 0.000 2.439 2 V HA 0.324 4.447 4.120 0.004 0.000 0.271 2 V C 1.553 177.705 176.094 0.097 0.000 1.040 2 V CA 1.003 63.375 62.300 0.120 0.000 1.002 2 V CB 0.942 32.904 31.823 0.231 0.000 1.000 2 V HN 1.322 nan 8.190 nan 0.000 0.477 3 S N 3.434 119.187 115.700 0.087 0.000 2.503 3 S HA 0.241 4.713 4.470 0.004 0.000 0.215 3 S C 0.454 175.096 174.600 0.071 0.000 1.003 3 S CA -0.081 58.157 58.200 0.065 0.000 0.910 3 S CB 0.264 63.491 63.200 0.045 0.000 0.790 3 S HN 0.680 nan 8.310 nan 0.000 0.514 4 K N 0.212 120.663 120.400 0.086 0.000 2.572 4 K HA 0.554 4.877 4.320 0.004 0.000 0.263 4 K C -2.316 174.339 176.600 0.091 0.000 0.932 4 K CA -0.572 55.765 56.287 0.083 0.000 0.838 4 K CB 2.330 34.862 32.500 0.053 0.000 1.366 4 K HN 0.048 nan 8.250 nan 0.000 0.425 5 V N 4.060 124.031 119.914 0.095 0.000 2.577 5 V HA 0.517 4.640 4.120 0.004 0.000 0.303 5 V C -1.520 174.653 176.094 0.131 0.000 1.042 5 V CA -0.745 61.589 62.300 0.058 0.000 0.872 5 V CB 1.515 33.318 31.823 -0.032 0.000 0.998 5 V HN 0.755 nan 8.190 nan 0.000 0.423 6 Y N 3.411 123.695 120.300 -0.027 0.000 2.479 6 Y HA 0.801 5.353 4.550 0.004 0.000 0.338 6 Y C -0.420 175.463 175.900 -0.028 0.000 1.055 6 Y CA -0.542 57.547 58.100 -0.018 0.000 1.023 6 Y CB 1.972 40.427 38.460 -0.009 0.000 1.287 6 Y HN 0.798 nan 8.280 nan 0.000 0.447 7 A N 6.250 128.645 122.820 -0.709 0.000 2.401 7 A HA 0.960 5.282 4.320 0.004 0.000 0.310 7 A C -1.270 175.864 177.584 -0.751 0.000 1.075 7 A CA -0.927 50.788 52.037 -0.537 0.000 0.746 7 A CB 1.508 20.323 19.000 -0.309 0.000 1.277 7 A HN 0.891 nan 8.150 nan 0.000 0.425 8 R N 0.080 120.343 120.500 -0.395 0.000 2.799 8 R HA 0.755 5.097 4.340 0.004 0.000 0.270 8 R C -0.702 175.483 176.300 -0.191 0.000 1.010 8 R CA -0.465 55.482 56.100 -0.255 0.000 0.916 8 R CB 1.436 31.686 30.300 -0.084 0.000 1.228 8 R HN 0.568 nan 8.270 nan 0.000 0.469 9 S N 0.704 116.295 115.700 -0.180 0.000 2.523 9 S HA 0.475 4.947 4.470 0.004 0.000 0.275 9 S C 0.095 174.556 174.600 -0.230 0.000 1.281 9 S CA -0.384 57.654 58.200 -0.271 0.000 1.050 9 S CB 0.536 63.511 63.200 -0.375 0.000 0.937 9 S HN 0.543 nan 8.310 nan 0.000 0.492 10 V N 3.295 123.042 119.914 -0.279 0.000 3.119 10 V HA 0.719 4.842 4.120 0.004 0.000 0.311 10 V C -1.710 174.167 176.094 -0.362 0.000 1.259 10 V CA -1.134 61.059 62.300 -0.179 0.000 1.067 10 V CB 0.798 32.603 31.823 -0.031 0.000 1.123 10 V HN 0.780 nan 8.190 nan 0.000 0.463 11 Y N 1.047 121.319 120.300 -0.047 0.000 2.409 11 Y HA 0.621 5.173 4.550 0.004 0.000 0.339 11 Y C 0.283 176.160 175.900 -0.038 0.000 1.033 11 Y CA -0.396 57.676 58.100 -0.047 0.000 1.094 11 Y CB 1.396 39.855 38.460 -0.001 0.000 1.210 11 Y HN 0.976 nan 8.280 nan 0.000 0.456 12 D N -0.743 119.700 120.400 0.072 0.000 2.478 12 D HA 0.067 4.709 4.640 0.004 0.000 0.274 12 D C 0.992 177.331 176.300 0.066 0.000 1.234 12 D CA -0.269 53.754 54.000 0.039 0.000 1.069 12 D CB 0.361 41.153 40.800 -0.014 0.000 1.113 12 D HN 0.407 nan 8.370 nan 0.000 0.571 13 S N -1.585 114.135 115.700 0.033 0.000 2.522 13 S HA -0.022 4.451 4.470 0.004 0.000 0.227 13 S C 1.460 176.077 174.600 0.028 0.000 0.986 13 S CA 0.090 58.308 58.200 0.031 0.000 0.929 13 S CB -0.321 62.888 63.200 0.016 0.000 0.769 13 S HN 0.460 nan 8.310 nan 0.000 0.529 14 R N 0.524 121.041 120.500 0.028 0.000 2.334 14 R HA 0.270 4.612 4.340 0.004 0.000 0.216 14 R C 1.223 177.564 176.300 0.069 0.000 0.905 14 R CA 0.405 56.526 56.100 0.035 0.000 1.064 14 R CB 0.049 30.360 30.300 0.018 0.000 1.046 14 R HN 0.559 nan 8.270 nan 0.000 0.508 15 G N 1.424 110.289 108.800 0.108 0.000 2.147 15 G HA2 -0.232 3.731 3.960 0.004 0.000 0.244 15 G HA3 -0.232 3.731 3.960 0.004 0.000 0.244 15 G C -0.441 174.641 174.900 0.303 0.000 1.005 15 G CA -0.233 44.981 45.100 0.192 0.000 0.713 15 G HN 0.255 nan 8.290 nan 0.000 0.515 16 N N 0.815 119.616 118.700 0.167 0.000 2.456 16 N HA 0.540 5.282 4.740 0.004 0.000 0.296 16 N C -2.713 172.695 175.510 -0.171 0.000 1.102 16 N CA -1.441 51.634 53.050 0.043 0.000 0.924 16 N CB 1.775 40.256 38.487 -0.009 0.000 1.186 16 N HN 0.027 nan 8.380 nan 0.000 0.492 17 P HA 0.174 nan 4.420 nan 0.000 0.272 17 P C -0.160 176.864 177.300 -0.459 0.000 1.223 17 P CA 0.047 62.691 63.100 -0.760 0.000 0.784 17 P CB 0.790 31.791 31.700 -1.166 0.000 0.923 18 T N 0.339 114.647 114.554 -0.411 0.000 2.787 18 T HA 0.422 4.774 4.350 0.004 0.000 0.297 18 T C -1.363 173.185 174.700 -0.252 0.000 1.221 18 T CA -0.584 61.352 62.100 -0.273 0.000 1.006 18 T CB 0.787 69.549 68.868 -0.176 0.000 1.328 18 T HN -0.026 nan 8.240 nan 0.000 0.509 19 V N 2.529 122.328 119.914 -0.191 0.000 2.439 19 V HA 0.552 4.674 4.120 0.004 0.000 0.282 19 V C 0.117 176.131 176.094 -0.134 0.000 1.039 19 V CA -0.456 61.741 62.300 -0.173 0.000 0.913 19 V CB 1.225 32.956 31.823 -0.153 0.000 0.983 19 V HN 0.844 nan 8.190 nan 0.000 0.460 20 E N 3.787 123.910 120.200 -0.128 0.000 2.199 20 E HA 0.665 5.018 4.350 0.004 0.000 0.269 20 E C -1.710 174.833 176.600 -0.095 0.000 0.899 20 E CA -0.518 55.831 56.400 -0.085 0.000 0.772 20 E CB 2.149 31.818 29.700 -0.052 0.000 1.155 20 E HN 0.452 nan 8.360 nan 0.000 0.408 21 V N 3.756 123.630 119.914 -0.067 0.000 2.628 21 V HA 0.363 4.485 4.120 0.004 0.000 0.306 21 V C -0.626 175.472 176.094 0.006 0.000 1.045 21 V CA -0.692 61.572 62.300 -0.059 0.000 0.905 21 V CB 1.872 33.644 31.823 -0.085 0.000 0.997 21 V HN 0.755 nan 8.190 nan 0.000 0.436 22 E N 3.264 123.496 120.200 0.052 0.000 2.199 22 E HA 0.537 4.889 4.350 0.004 0.000 0.265 22 E C -1.553 175.096 176.600 0.082 0.000 0.882 22 E CA -0.736 55.716 56.400 0.086 0.000 0.759 22 E CB 2.268 32.041 29.700 0.122 0.000 1.148 22 E HN 0.354 nan 8.360 nan 0.000 0.412 23 L N 2.460 123.742 121.223 0.098 0.000 2.295 23 L HA 0.350 4.693 4.340 0.004 0.000 0.285 23 L C -0.243 176.727 176.870 0.167 0.000 1.035 23 L CA -0.056 54.848 54.840 0.107 0.000 0.806 23 L CB 1.906 44.020 42.059 0.091 0.000 1.214 23 L HN 0.454 nan 8.230 nan 0.000 0.426 24 T N 1.879 116.507 114.554 0.123 0.000 2.824 24 T HA 0.726 5.078 4.350 0.004 0.000 0.280 24 T C 0.076 174.863 174.700 0.146 0.000 0.995 24 T CA -0.572 61.592 62.100 0.107 0.000 1.009 24 T CB 1.366 70.258 68.868 0.040 0.000 0.955 24 T HN 0.751 nan 8.240 nan 0.000 0.452 25 T N -1.159 113.506 114.554 0.185 0.000 2.716 25 T HA 0.393 4.745 4.350 0.004 0.000 0.286 25 T C 1.095 175.873 174.700 0.130 0.000 1.052 25 T CA -0.811 61.388 62.100 0.165 0.000 1.024 25 T CB 1.468 70.458 68.868 0.204 0.000 1.349 25 T HN 0.441 nan 8.240 nan 0.000 0.525 26 E N 0.424 120.683 120.200 0.099 0.000 2.333 26 E HA -0.105 4.247 4.350 0.004 0.000 0.198 26 E C 0.964 177.618 176.600 0.089 0.000 1.007 26 E CA 0.877 57.319 56.400 0.069 0.000 0.845 26 E CB -0.198 29.529 29.700 0.046 0.000 0.766 26 E HN 0.511 nan 8.360 nan 0.000 0.507 27 K N 0.788 121.289 120.400 0.169 0.000 2.444 27 K HA 0.228 4.550 4.320 0.004 0.000 0.193 27 K C 0.997 177.700 176.600 0.171 0.000 1.024 27 K CA 0.696 57.116 56.287 0.223 0.000 1.077 27 K CB 0.797 33.488 32.500 0.318 0.000 0.833 27 K HN 0.334 nan 8.250 nan 0.000 0.517 28 G N -0.109 108.706 108.800 0.024 0.000 2.306 28 G HA2 -0.136 3.826 3.960 0.004 0.000 0.262 28 G HA3 -0.136 3.826 3.960 0.004 0.000 0.262 28 G C -1.519 173.056 174.900 -0.541 0.000 1.263 28 G CA -0.671 44.260 45.100 -0.282 0.000 1.088 28 G HN -0.112 nan 8.290 nan 0.000 0.489 29 V N 0.545 120.004 119.914 -0.757 0.000 2.448 29 V HA 0.722 4.844 4.120 0.004 0.000 0.295 29 V C -0.864 174.789 176.094 -0.735 0.000 1.025 29 V CA -0.473 61.516 62.300 -0.519 0.000 0.859 29 V CB 1.190 32.870 31.823 -0.238 0.000 0.988 29 V HN 0.626 nan 8.190 nan 0.000 0.431 30 F N 3.641 123.601 119.950 0.018 0.000 2.467 30 F HA 0.668 5.197 4.527 0.004 0.000 0.336 30 F C 0.274 176.085 175.800 0.020 0.000 1.123 30 F CA -0.595 57.418 58.000 0.021 0.000 0.964 30 F CB 1.641 40.653 39.000 0.021 0.000 1.136 30 F HN 0.321 nan 8.300 nan 0.000 0.447 31 R N 1.831 122.431 120.500 0.167 0.000 2.494 31 R HA 0.767 5.109 4.340 0.004 0.000 0.305 31 R C -1.227 175.130 176.300 0.095 0.000 0.959 31 R CA -0.295 55.863 56.100 0.096 0.000 0.864 31 R CB 1.541 31.878 30.300 0.061 0.000 1.159 31 R HN 0.749 nan 8.270 nan 0.000 0.446 32 S N 4.166 119.894 115.700 0.046 0.000 2.548 32 S HA 0.592 5.064 4.470 0.004 0.000 0.286 32 S C -0.820 173.768 174.600 -0.020 0.000 1.098 32 S CA -0.667 57.542 58.200 0.014 0.000 0.930 32 S CB 1.503 64.678 63.200 -0.041 0.000 1.070 32 S HN 0.497 nan 8.310 nan 0.000 0.480 33 I N 1.586 122.144 120.570 -0.020 0.000 2.569 33 I HA 0.471 4.643 4.170 0.004 0.000 0.296 33 I C -0.782 175.303 176.117 -0.052 0.000 1.028 33 I CA -1.187 60.092 61.300 -0.035 0.000 1.082 33 I CB 1.916 39.908 38.000 -0.013 0.000 1.264 33 I HN 0.228 nan 8.210 nan 0.000 0.429 34 V N 6.706 126.577 119.914 -0.072 0.000 2.461 34 V HA 0.282 4.404 4.120 0.004 0.000 0.275 34 V C -1.847 174.210 176.094 -0.062 0.000 1.047 34 V CA -1.203 61.051 62.300 -0.077 0.000 0.955 34 V CB 0.863 32.630 31.823 -0.093 0.000 0.988 34 V HN 0.611 nan 8.190 nan 0.000 0.471 35 P HA 0.371 nan 4.420 nan 0.000 0.282 35 P C -0.749 176.520 177.300 -0.052 0.000 1.287 35 P CA -0.589 62.489 63.100 -0.037 0.000 0.792 35 P CB 1.388 33.081 31.700 -0.011 0.000 1.163 36 S N -1.333 114.334 115.700 -0.055 0.000 2.614 36 S HA 0.615 5.087 4.470 0.004 0.000 0.275 36 S C -0.293 174.271 174.600 -0.059 0.000 1.161 36 S CA -0.645 57.521 58.200 -0.058 0.000 0.969 36 S CB 0.375 63.535 63.200 -0.067 0.000 1.059 36 S HN 0.644 nan 8.310 nan 0.000 0.482 37 G N 1.826 110.600 108.800 -0.043 0.000 2.507 37 G HA2 0.589 4.551 3.960 0.004 0.000 0.271 37 G HA3 0.589 4.551 3.960 0.004 0.000 0.271 37 G C 0.786 175.681 174.900 -0.009 0.000 1.189 37 G CA -0.033 45.049 45.100 -0.030 0.000 0.859 37 G HN 0.993 nan 8.290 nan 0.000 0.542 38 A N 0.903 123.740 122.820 0.028 0.000 1.944 38 A HA 0.572 4.894 4.320 0.004 0.000 0.207 38 A C 1.926 179.561 177.584 0.085 0.000 1.265 38 A CA 1.190 53.269 52.037 0.070 0.000 0.712 38 A CB -0.199 18.877 19.000 0.126 0.000 0.915 38 A HN 1.388 nan 8.150 nan 0.000 0.470 39 A N 1.866 124.755 122.820 0.115 0.000 3.117 39 A HA 0.466 4.789 4.320 0.004 0.000 0.255 39 A C 0.736 178.327 177.584 0.012 0.000 1.583 39 A CA 0.318 52.384 52.037 0.049 0.000 1.234 39 A CB -1.758 17.253 19.000 0.017 0.000 1.076 39 A HN 0.532 nan 8.150 nan 0.000 0.653 40 T N -1.182 113.375 114.554 0.007 0.000 2.930 40 T HA 0.457 4.809 4.350 0.004 0.000 0.306 40 T C 0.702 175.387 174.700 -0.026 0.000 1.045 40 T CA 0.020 62.115 62.100 -0.008 0.000 1.134 40 T CB 1.382 70.243 68.868 -0.012 0.000 0.961 40 T HN 0.590 nan 8.240 nan 0.000 0.545 41 G N 0.863 109.649 108.800 -0.023 0.000 2.467 41 G HA2 0.373 4.336 3.960 0.004 0.000 0.257 41 G HA3 0.373 4.336 3.960 0.004 0.000 0.257 41 G C 1.210 176.071 174.900 -0.066 0.000 1.227 41 G CA -0.436 44.644 45.100 -0.033 0.000 0.835 41 G HN 1.227 nan 8.290 nan 0.000 0.556 42 V N -0.560 119.270 119.914 -0.141 0.000 2.720 42 V HA -0.134 3.988 4.120 0.004 0.000 0.256 42 V C 1.504 177.406 176.094 -0.320 0.000 1.082 42 V CA 1.611 63.761 62.300 -0.250 0.000 1.101 42 V CB -0.816 30.797 31.823 -0.349 0.000 0.693 42 V HN 0.732 nan 8.190 nan 0.000 0.479 43 H N 0.414 119.470 119.070 -0.024 0.000 2.526 43 H HA 0.374 4.933 4.556 0.004 0.000 0.274 43 H C 0.599 175.916 175.328 -0.018 0.000 0.999 43 H CA -0.073 55.964 56.048 -0.017 0.000 1.157 43 H CB 0.149 29.901 29.762 -0.016 0.000 1.407 43 H HN 0.664 nan 8.280 nan 0.000 0.568 44 E N 0.995 121.224 120.200 0.049 0.000 2.398 44 E HA 0.300 4.652 4.350 0.004 0.000 0.263 44 E C 0.349 176.957 176.600 0.013 0.000 1.046 44 E CA -0.363 56.052 56.400 0.025 0.000 0.908 44 E CB 1.181 30.882 29.700 0.002 0.000 0.963 44 E HN 0.230 nan 8.360 nan 0.000 0.431 45 A N 2.437 125.261 122.820 0.006 0.000 2.507 45 A HA 0.015 4.337 4.320 0.004 0.000 0.235 45 A C -0.033 177.544 177.584 -0.012 0.000 1.070 45 A CA -0.279 51.757 52.037 -0.003 0.000 0.768 45 A CB 0.098 19.092 19.000 -0.009 0.000 1.011 45 A HN 0.549 nan 8.150 nan 0.000 0.502 46 L N 1.061 122.276 121.223 -0.014 0.000 2.462 46 L HA 0.178 4.520 4.340 0.004 0.000 0.272 46 L C 0.611 177.465 176.870 -0.027 0.000 1.166 46 L CA 0.467 55.296 54.840 -0.018 0.000 0.880 46 L CB 0.307 42.357 42.059 -0.015 0.000 1.142 46 L HN 0.742 nan 8.230 nan 0.000 0.473 47 E N 6.455 126.637 120.200 -0.031 0.000 2.014 47 E HA 0.151 4.503 4.350 0.004 0.000 0.275 47 E C -0.592 175.983 176.600 -0.043 0.000 0.997 47 E CA -0.489 55.885 56.400 -0.043 0.000 0.804 47 E CB 0.727 30.399 29.700 -0.047 0.000 1.090 47 E HN 0.756 nan 8.360 nan 0.000 0.401 48 M N 5.415 124.989 119.600 -0.044 0.000 2.184 48 M HA 0.194 4.677 4.480 0.004 0.000 0.351 48 M C -0.616 175.647 176.300 -0.061 0.000 1.395 48 M CA -0.066 55.214 55.300 -0.033 0.000 1.117 48 M CB 0.231 32.823 32.600 -0.014 0.000 1.708 48 M HN 0.356 nan 8.290 nan 0.000 0.468 49 R N 3.102 123.568 120.500 -0.056 0.000 2.787 49 R HA 0.291 4.634 4.340 0.004 0.000 0.271 49 R C -0.116 176.126 176.300 -0.096 0.000 0.993 49 R CA -0.732 55.313 56.100 -0.093 0.000 0.993 49 R CB 1.085 31.344 30.300 -0.069 0.000 1.155 49 R HN 0.659 nan 8.270 nan 0.000 0.486 50 D N 0.362 120.648 120.400 -0.191 0.000 2.194 50 D HA 0.023 4.665 4.640 0.004 0.000 0.204 50 D C 1.120 177.385 176.300 -0.059 0.000 0.964 50 D CA 1.321 55.131 54.000 -0.317 0.000 0.846 50 D CB 0.069 40.571 40.800 -0.498 0.000 0.962 50 D HN 0.910 nan 8.370 nan 0.000 0.490 51 G N 1.409 110.200 108.800 -0.016 0.000 2.168 51 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 51 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 51 G C -0.032 174.896 174.900 0.046 0.000 0.997 51 G CA 0.367 45.483 45.100 0.028 0.000 0.708 51 G HN 0.339 nan 8.290 nan 0.000 0.520 52 D N 0.555 120.986 120.400 0.051 0.000 2.352 52 D HA 0.548 5.191 4.640 0.004 0.000 0.245 52 D C 1.610 177.944 176.300 0.057 0.000 1.224 52 D CA 0.734 54.770 54.000 0.061 0.000 0.879 52 D CB 0.535 41.378 40.800 0.071 0.000 1.057 52 D HN 0.480 nan 8.370 nan 0.000 0.491 53 K N 1.964 122.389 120.400 0.041 0.000 2.280 53 K HA -0.138 4.184 4.320 0.004 0.000 0.202 53 K C 1.838 178.449 176.600 0.019 0.000 1.047 53 K CA 1.677 57.984 56.287 0.034 0.000 0.942 53 K CB -0.738 31.777 32.500 0.026 0.000 0.739 53 K HN 0.544 nan 8.250 nan 0.000 0.457 54 S N -0.618 115.084 115.700 0.004 0.000 2.562 54 S HA 0.126 4.599 4.470 0.004 0.000 0.221 54 S C 0.481 175.033 174.600 -0.080 0.000 0.975 54 S CA -0.019 58.163 58.200 -0.029 0.000 0.918 54 S CB 0.008 63.191 63.200 -0.028 0.000 0.772 54 S HN 0.534 nan 8.310 nan 0.000 0.531 55 K N 0.672 121.034 120.400 -0.063 0.000 2.507 55 K HA 0.220 4.543 4.320 0.004 0.000 0.251 55 K C -0.939 175.692 176.600 0.053 0.000 0.943 55 K CA -0.726 55.437 56.287 -0.208 0.000 0.794 55 K CB 1.021 33.354 32.500 -0.279 0.000 1.188 55 K HN 0.220 nan 8.250 nan 0.000 0.428 56 W N 3.782 125.092 121.300 0.016 0.000 5.271 56 W HA -0.261 4.401 4.660 0.004 0.000 0.364 56 W C -0.177 176.347 176.519 0.009 0.000 1.342 56 W CA 0.449 57.808 57.345 0.023 0.000 0.899 56 W CB -2.067 27.396 29.460 0.004 0.000 2.450 56 W HN 0.890 nan 8.180 nan 0.000 1.508 57 M N -0.511 119.181 119.600 0.154 0.000 2.253 57 M HA -0.202 4.281 4.480 0.004 0.000 0.199 57 M C 1.252 177.614 176.300 0.103 0.000 0.342 57 M CA 2.392 57.754 55.300 0.103 0.000 0.417 57 M CB -1.738 30.917 32.600 0.092 0.000 1.338 57 M HN 0.671 nan 8.290 nan 0.000 0.920 58 G N -1.177 107.695 108.800 0.119 0.000 2.179 58 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 58 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 58 G C 0.667 175.607 174.900 0.068 0.000 0.977 58 G CA 0.603 45.754 45.100 0.085 0.000 0.641 58 G HN 0.545 nan 8.290 nan 0.000 0.533 59 K N 0.795 121.257 120.400 0.102 0.000 2.410 59 K HA 0.361 4.684 4.320 0.004 0.000 0.200 59 K C 1.603 178.124 176.600 -0.133 0.000 1.023 59 K CA 0.145 56.432 56.287 -0.000 0.000 1.149 59 K CB 0.515 33.021 32.500 0.010 0.000 0.859 59 K HN 0.413 nan 8.250 nan 0.000 0.514 60 G N 0.715 109.482 108.800 -0.054 0.000 2.630 60 G HA2 0.101 4.063 3.960 0.004 0.000 0.236 60 G HA3 0.101 4.063 3.960 0.004 0.000 0.236 60 G C 0.643 175.308 174.900 -0.392 0.000 1.248 60 G CA -0.324 44.574 45.100 -0.336 0.000 0.844 60 G HN 0.130 nan 8.290 nan 0.000 0.588 61 V N 0.135 119.743 119.914 -0.510 0.000 3.070 61 V HA 0.273 4.396 4.120 0.004 0.000 0.345 61 V C 1.742 177.679 176.094 -0.261 0.000 1.403 61 V CA -0.124 61.970 62.300 -0.343 0.000 1.155 61 V CB -0.524 31.100 31.823 -0.332 0.000 1.140 61 V HN 0.616 nan 8.190 nan 0.000 0.505 62 L N -0.485 120.590 121.223 -0.247 0.000 2.131 62 L HA -0.057 4.285 4.340 0.004 0.000 0.210 62 L C 2.798 179.695 176.870 0.045 0.000 1.092 62 L CA 1.616 56.404 54.840 -0.088 0.000 0.759 62 L CB -0.886 41.183 42.059 0.017 0.000 0.903 62 L HN 0.428 nan 8.230 nan 0.000 0.435 63 H N 0.153 119.198 119.070 -0.042 0.000 2.357 63 H HA 0.007 4.566 4.556 0.004 0.000 0.301 63 H C 2.376 177.671 175.328 -0.054 0.000 1.082 63 H CA 1.060 57.087 56.048 -0.036 0.000 1.342 63 H CB -0.561 29.187 29.762 -0.024 0.000 1.389 63 H HN 0.300 nan 8.280 nan 0.000 0.511 64 A N 0.870 123.712 122.820 0.037 0.000 1.883 64 A HA -0.156 4.166 4.320 0.004 0.000 0.217 64 A C 2.810 180.361 177.584 -0.055 0.000 1.186 64 A CA 2.028 54.049 52.037 -0.027 0.000 0.624 64 A CB -1.016 17.939 19.000 -0.075 0.000 0.822 64 A HN 0.237 nan 8.150 nan 0.000 0.444 65 V N 0.074 119.938 119.914 -0.082 0.000 2.343 65 V HA -0.279 3.843 4.120 0.004 0.000 0.247 65 V C 2.568 178.610 176.094 -0.086 0.000 1.051 65 V CA 2.490 64.718 62.300 -0.120 0.000 1.036 65 V CB -0.631 31.103 31.823 -0.148 0.000 0.654 65 V HN 0.722 nan 8.190 nan 0.000 0.451 66 K N 0.095 120.479 120.400 -0.028 0.000 2.057 66 K HA -0.193 4.129 4.320 0.004 0.000 0.206 66 K C 2.031 178.625 176.600 -0.011 0.000 1.050 66 K CA 1.596 57.879 56.287 -0.007 0.000 0.935 66 K CB -0.177 32.342 32.500 0.032 0.000 0.715 66 K HN 0.423 nan 8.250 nan 0.000 0.439 67 N N 0.602 119.296 118.700 -0.009 0.000 2.061 67 N HA -0.181 4.561 4.740 0.004 0.000 0.193 67 N C 1.776 177.276 175.510 -0.017 0.000 1.030 67 N CA 1.566 54.609 53.050 -0.012 0.000 0.856 67 N CB -0.548 37.932 38.487 -0.012 0.000 1.023 67 N HN 0.026 nan 8.380 nan 0.000 0.424 68 V N 1.851 121.740 119.914 -0.042 0.000 2.261 68 V HA -0.203 3.919 4.120 0.004 0.000 0.246 68 V C 1.937 178.016 176.094 -0.026 0.000 1.047 68 V CA 1.574 63.845 62.300 -0.048 0.000 1.015 68 V CB -0.525 31.239 31.823 -0.098 0.000 0.642 68 V HN 0.317 nan 8.190 nan 0.000 0.446 69 N N 0.156 118.831 118.700 -0.041 0.000 2.188 69 N HA -0.124 4.618 4.740 0.004 0.000 0.184 69 N C 1.409 176.940 175.510 0.034 0.000 1.018 69 N CA 1.573 54.621 53.050 -0.003 0.000 0.858 69 N CB -0.243 38.231 38.487 -0.022 0.000 0.989 69 N HN 0.505 nan 8.380 nan 0.000 0.426 70 D N -1.092 119.322 120.400 0.023 0.000 2.388 70 D HA 0.114 4.756 4.640 0.004 0.000 0.208 70 D C 1.709 178.031 176.300 0.036 0.000 1.035 70 D CA 0.219 54.238 54.000 0.032 0.000 0.875 70 D CB 0.694 41.506 40.800 0.021 0.000 0.984 70 D HN -0.002 nan 8.370 nan 0.000 0.508 71 V N -0.030 119.905 119.914 0.034 0.000 3.001 71 V HA 0.114 4.237 4.120 0.004 0.000 0.228 71 V C 2.187 178.326 176.094 0.075 0.000 1.204 71 V CA 0.049 62.374 62.300 0.041 0.000 1.247 71 V CB -0.081 31.752 31.823 0.017 0.000 1.093 71 V HN -0.018 nan 8.190 nan 0.000 0.504 72 I N 1.276 121.889 120.570 0.071 0.000 2.226 72 I HA -0.208 3.964 4.170 0.004 0.000 0.245 72 I C 2.681 178.914 176.117 0.193 0.000 1.100 72 I CA 1.693 63.072 61.300 0.131 0.000 1.374 72 I CB -0.506 37.537 38.000 0.071 0.000 1.057 72 I HN 0.326 nan 8.210 nan 0.000 0.413 73 A N 1.663 124.555 122.820 0.120 0.000 1.845 73 A HA -0.100 4.222 4.320 0.004 0.000 0.215 73 A C 0.192 177.879 177.584 0.171 0.000 1.195 73 A CA 1.790 53.904 52.037 0.129 0.000 0.616 73 A CB -2.033 17.020 19.000 0.088 0.000 0.832 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 P HA -0.082 nan 4.420 nan 0.000 0.219 74 P C 1.569 178.967 177.300 0.164 0.000 1.150 74 P CA 1.846 65.023 63.100 0.128 0.000 0.814 74 P CB -0.156 31.599 31.700 0.092 0.000 0.787 75 A N -0.389 122.563 122.820 0.220 0.000 1.877 75 A HA -0.183 4.139 4.320 0.004 0.000 0.216 75 A C 2.187 179.994 177.584 0.372 0.000 1.186 75 A CA 1.345 53.574 52.037 0.321 0.000 0.620 75 A CB -1.853 17.360 19.000 0.355 0.000 0.822 75 A HN 0.120 nan 8.150 nan 0.000 0.443 76 F N 0.352 120.430 119.950 0.214 0.000 2.102 76 F HA -0.149 4.381 4.527 0.004 0.000 0.298 76 F C 2.349 178.072 175.800 -0.129 0.000 1.105 76 F CA 1.982 59.952 58.000 -0.051 0.000 1.239 76 F CB -0.112 38.915 39.000 0.044 0.000 0.991 76 F HN 0.039 nan 8.300 nan 0.000 0.474 77 V N 0.325 120.357 119.914 0.196 0.000 2.358 77 V HA -0.297 3.825 4.120 0.004 0.000 0.246 77 V C 2.215 178.307 176.094 -0.004 0.000 1.047 77 V CA 2.037 64.397 62.300 0.100 0.000 1.035 77 V CB -0.620 31.275 31.823 0.120 0.000 0.658 77 V HN 0.257 nan 8.190 nan 0.000 0.452 78 K N 0.252 120.660 120.400 0.014 0.000 2.209 78 K HA -0.058 4.264 4.320 0.004 0.000 0.204 78 K C 2.106 178.663 176.600 -0.072 0.000 1.048 78 K CA 1.285 57.569 56.287 -0.006 0.000 0.940 78 K CB -0.288 32.235 32.500 0.039 0.000 0.729 78 K HN 0.486 nan 8.250 nan 0.000 0.451 79 A N 1.435 124.146 122.820 -0.182 0.000 2.119 79 A HA -0.103 4.219 4.320 0.004 0.000 0.216 79 A C 0.596 177.992 177.584 -0.313 0.000 1.152 79 A CA 0.162 52.023 52.037 -0.293 0.000 0.708 79 A CB -0.284 18.322 19.000 -0.656 0.000 0.805 79 A HN 0.437 nan 8.150 nan 0.000 0.460 80 N N -0.335 118.192 118.700 -0.288 0.000 2.650 80 N HA -0.156 4.586 4.740 0.004 0.000 0.272 80 N C -0.659 174.684 175.510 -0.277 0.000 1.058 80 N CA 0.608 53.525 53.050 -0.221 0.000 0.765 80 N CB -1.309 37.105 38.487 -0.122 0.000 0.902 80 N HN 0.518 nan 8.380 nan 0.000 0.551 81 I N 0.679 120.987 120.570 -0.437 0.000 2.519 81 I HA 0.038 4.210 4.170 0.004 0.000 0.287 81 I C 0.905 176.892 176.117 -0.217 0.000 1.047 81 I CA -0.538 60.512 61.300 -0.416 0.000 1.381 81 I CB 0.641 38.182 38.000 -0.765 0.000 1.417 81 I HN 0.179 nan 8.210 nan 0.000 0.540 82 D N 5.100 125.417 120.400 -0.138 0.000 2.344 82 D HA 0.056 4.698 4.640 0.004 0.000 0.253 82 D C 1.025 177.304 176.300 -0.036 0.000 1.255 82 D CA -0.293 53.665 54.000 -0.070 0.000 0.894 82 D CB 1.262 42.032 40.800 -0.049 0.000 1.067 82 D HN 0.345 nan 8.370 nan 0.000 0.492 83 V N 2.610 122.518 119.914 -0.011 0.000 2.759 83 V HA -0.172 3.951 4.120 0.004 0.000 0.256 83 V C 1.881 177.992 176.094 0.029 0.000 1.080 83 V CA 1.079 63.400 62.300 0.035 0.000 1.101 83 V CB -0.691 31.149 31.823 0.029 0.000 0.698 83 V HN 0.392 nan 8.190 nan 0.000 0.477 84 K N 0.677 121.075 120.400 -0.003 0.000 2.209 84 K HA -0.099 4.224 4.320 0.004 0.000 0.204 84 K C 0.934 177.599 176.600 0.108 0.000 1.048 84 K CA 1.244 57.555 56.287 0.040 0.000 0.940 84 K CB -0.257 32.244 32.500 0.002 0.000 0.729 84 K HN 0.466 nan 8.250 nan 0.000 0.451 85 D N 1.257 121.693 120.400 0.059 0.000 2.517 85 D HA -0.019 4.624 4.640 0.004 0.000 0.220 85 D C 0.839 177.180 176.300 0.069 0.000 1.158 85 D CA 0.093 54.124 54.000 0.052 0.000 0.992 85 D CB 0.964 41.775 40.800 0.018 0.000 1.058 85 D HN -0.026 nan 8.370 nan 0.000 0.516 86 Q N 3.051 122.905 119.800 0.091 0.000 2.119 86 Q HA -0.121 4.221 4.340 0.004 0.000 0.201 86 Q C 1.495 177.542 176.000 0.079 0.000 0.972 86 Q CA 1.511 57.373 55.803 0.099 0.000 0.847 86 Q CB 0.220 29.013 28.738 0.092 0.000 0.903 86 Q HN 0.323 nan 8.270 nan 0.000 0.433 87 K N -0.485 119.949 120.400 0.056 0.000 2.057 87 K HA -0.115 4.208 4.320 0.004 0.000 0.207 87 K C 2.034 178.669 176.600 0.060 0.000 1.049 87 K CA 1.129 57.445 56.287 0.048 0.000 0.931 87 K CB -0.268 32.251 32.500 0.030 0.000 0.714 87 K HN 0.288 nan 8.250 nan 0.000 0.440 88 A N 1.091 123.943 122.820 0.052 0.000 1.877 88 A HA -0.140 4.183 4.320 0.004 0.000 0.216 88 A C 2.387 180.025 177.584 0.091 0.000 1.186 88 A CA 1.511 53.579 52.037 0.051 0.000 0.620 88 A CB -0.799 18.205 19.000 0.008 0.000 0.822 88 A HN 0.064 nan 8.150 nan 0.000 0.443 89 V N 0.854 120.826 119.914 0.097 0.000 2.252 89 V HA -0.310 3.812 4.120 0.004 0.000 0.249 89 V C 2.203 178.454 176.094 0.261 0.000 1.056 89 V CA 2.524 64.941 62.300 0.196 0.000 1.022 89 V CB -0.789 31.169 31.823 0.226 0.000 0.641 89 V HN 0.544 nan 8.190 nan 0.000 0.445 90 D N -0.624 119.878 120.400 0.170 0.000 2.183 90 D HA -0.114 4.528 4.640 0.004 0.000 0.203 90 D C 1.911 178.284 176.300 0.122 0.000 0.969 90 D CA 1.035 55.118 54.000 0.137 0.000 0.842 90 D CB -0.340 40.510 40.800 0.082 0.000 0.957 90 D HN 0.429 nan 8.370 nan 0.000 0.484 91 D N 0.168 120.635 120.400 0.112 0.000 2.144 91 D HA -0.147 4.495 4.640 0.004 0.000 0.199 91 D C 1.810 178.176 176.300 0.111 0.000 0.984 91 D CA 0.421 54.472 54.000 0.085 0.000 0.834 91 D CB -0.400 40.441 40.800 0.068 0.000 0.955 91 D HN 0.192 nan 8.370 nan 0.000 0.465 92 F N 1.417 121.383 119.950 0.027 0.000 2.031 92 F HA -0.155 4.375 4.527 0.004 0.000 0.295 92 F C 2.265 178.104 175.800 0.066 0.000 1.133 92 F CA 1.227 59.244 58.000 0.028 0.000 1.188 92 F CB -0.461 38.535 39.000 -0.006 0.000 0.974 92 F HN -0.143 nan 8.300 nan 0.000 0.473 93 L N 0.201 121.600 121.223 0.293 0.000 2.021 93 L HA -0.313 4.029 4.340 0.004 0.000 0.215 93 L C 2.516 179.381 176.870 -0.009 0.000 1.074 93 L CA 1.854 56.782 54.840 0.147 0.000 0.760 93 L CB -0.883 41.290 42.059 0.190 0.000 0.889 93 L HN 0.257 nan 8.230 nan 0.000 0.433 94 I N -0.378 120.193 120.570 0.001 0.000 2.286 94 I HA -0.275 3.897 4.170 0.004 0.000 0.248 94 I C 2.722 178.797 176.117 -0.070 0.000 1.115 94 I CA 1.560 62.845 61.300 -0.025 0.000 1.392 94 I CB -0.225 37.771 38.000 -0.006 0.000 1.065 94 I HN 0.371 nan 8.210 nan 0.000 0.418 95 S N 0.751 116.382 115.700 -0.116 0.000 2.453 95 S HA -0.031 4.442 4.470 0.004 0.000 0.231 95 S C 1.910 176.392 174.600 -0.197 0.000 1.005 95 S CA 0.503 58.613 58.200 -0.150 0.000 0.949 95 S CB -0.556 62.542 63.200 -0.170 0.000 0.774 95 S HN 0.419 nan 8.310 nan 0.000 0.510 96 L N 1.300 122.372 121.223 -0.251 0.000 2.141 96 L HA -0.049 4.294 4.340 0.004 0.000 0.209 96 L C 2.766 179.567 176.870 -0.114 0.000 1.094 96 L CA 1.812 56.523 54.840 -0.216 0.000 0.763 96 L CB -0.479 41.462 42.059 -0.198 0.000 0.908 96 L HN 0.487 nan 8.230 nan 0.000 0.437 97 D N -0.514 119.834 120.400 -0.087 0.000 2.338 97 D HA -0.050 4.593 4.640 0.004 0.000 0.224 97 D C 1.603 177.873 176.300 -0.050 0.000 0.967 97 D CA 1.183 55.150 54.000 -0.056 0.000 0.896 97 D CB 0.704 41.479 40.800 -0.042 0.000 1.028 97 D HN 0.261 nan 8.370 nan 0.000 0.493 98 G N 0.977 109.745 108.800 -0.053 0.000 2.162 98 G HA2 -0.245 3.717 3.960 0.004 0.000 0.260 98 G HA3 -0.245 3.717 3.960 0.004 0.000 0.260 98 G C 0.479 175.360 174.900 -0.032 0.000 0.976 98 G CA 1.100 46.173 45.100 -0.045 0.000 0.655 98 G HN 0.690 nan 8.290 nan 0.000 0.533 99 T N -3.232 111.306 114.554 -0.028 0.000 2.856 99 T HA 0.814 5.166 4.350 0.004 0.000 0.283 99 T C 1.328 176.017 174.700 -0.018 0.000 1.008 99 T CA 0.287 62.375 62.100 -0.020 0.000 0.997 99 T CB 2.001 70.860 68.868 -0.016 0.000 0.992 99 T HN 1.310 nan 8.240 nan 0.000 0.454 100 A N 2.734 125.545 122.820 -0.014 0.000 1.933 100 A HA -0.081 4.241 4.320 0.004 0.000 0.218 100 A C 1.860 179.440 177.584 -0.008 0.000 1.175 100 A CA 1.668 53.698 52.037 -0.012 0.000 0.628 100 A CB -0.893 18.101 19.000 -0.010 0.000 0.814 100 A HN 0.949 nan 8.150 nan 0.000 0.444 101 N N -1.318 117.379 118.700 -0.004 0.000 2.276 101 N HA 0.079 4.821 4.740 0.004 0.000 0.212 101 N C -0.141 175.364 175.510 -0.008 0.000 1.127 101 N CA 0.318 53.367 53.050 -0.001 0.000 0.834 101 N CB -0.295 38.197 38.487 0.009 0.000 1.014 101 N HN 0.446 nan 8.380 nan 0.000 0.491 102 K N -0.795 119.597 120.400 -0.013 0.000 3.096 102 K HA -0.166 4.156 4.320 0.004 0.000 0.266 102 K C 0.032 176.622 176.600 -0.016 0.000 1.043 102 K CA 0.688 56.965 56.287 -0.017 0.000 0.758 102 K CB -2.070 30.419 32.500 -0.020 0.000 1.260 102 K HN 0.208 nan 8.250 nan 0.000 0.481 103 S N -0.252 115.440 115.700 -0.013 0.000 2.489 103 S HA -0.101 4.372 4.470 0.004 0.000 0.228 103 S C 2.339 176.932 174.600 -0.012 0.000 0.995 103 S CA 1.270 59.463 58.200 -0.011 0.000 0.934 103 S CB 0.150 63.345 63.200 -0.007 0.000 0.771 103 S HN 0.660 nan 8.310 nan 0.000 0.522 104 K N 1.268 121.658 120.400 -0.016 0.000 2.098 104 K HA 0.286 4.608 4.320 0.004 0.000 0.203 104 K C 1.743 178.333 176.600 -0.017 0.000 1.051 104 K CA 0.873 57.150 56.287 -0.017 0.000 0.957 104 K CB -0.799 31.687 32.500 -0.023 0.000 0.738 104 K HN 0.387 nan 8.250 nan 0.000 0.447 105 L N -1.591 119.621 121.223 -0.019 0.000 2.470 105 L HA 0.342 4.684 4.340 0.004 0.000 0.219 105 L C 0.895 177.754 176.870 -0.018 0.000 1.071 105 L CA 0.359 55.188 54.840 -0.018 0.000 0.850 105 L CB 0.612 42.658 42.059 -0.022 0.000 1.040 105 L HN 0.639 nan 8.230 nan 0.000 0.475 106 G N -0.386 108.402 108.800 -0.021 0.000 3.225 106 G HA2 -0.028 3.934 3.960 0.004 0.000 0.686 106 G HA3 -0.028 3.934 3.960 0.004 0.000 0.686 106 G C 0.462 175.342 174.900 -0.033 0.000 1.105 106 G CA -0.347 44.737 45.100 -0.026 0.000 0.831 106 G HN 0.124 nan 8.290 nan 0.000 0.578 107 A N 2.054 124.853 122.820 -0.034 0.000 1.978 107 A HA -0.083 4.239 4.320 0.004 0.000 0.220 107 A C 2.237 179.790 177.584 -0.052 0.000 1.170 107 A CA 2.235 54.249 52.037 -0.038 0.000 0.636 107 A CB -0.338 18.643 19.000 -0.033 0.000 0.810 107 A HN 1.679 nan 8.150 nan 0.000 0.448 108 N N 0.199 118.864 118.700 -0.058 0.000 2.515 108 N HA 0.152 4.894 4.740 0.004 0.000 0.185 108 N C 1.267 176.727 175.510 -0.083 0.000 1.109 108 N CA 1.224 54.228 53.050 -0.076 0.000 0.903 108 N CB -0.370 38.066 38.487 -0.086 0.000 0.969 108 N HN 0.352 nan 8.380 nan 0.000 0.450 109 A N 0.882 123.661 122.820 -0.069 0.000 1.943 109 A HA 0.262 4.585 4.320 0.004 0.000 0.213 109 A C 2.254 179.798 177.584 -0.067 0.000 1.181 109 A CA 0.220 52.215 52.037 -0.069 0.000 0.653 109 A CB -0.317 18.653 19.000 -0.050 0.000 0.833 109 A HN 0.197 nan 8.150 nan 0.000 0.451 110 I N -0.691 119.847 120.570 -0.054 0.000 2.277 110 I HA -0.152 4.021 4.170 0.004 0.000 0.243 110 I C 2.368 178.446 176.117 -0.064 0.000 1.094 110 I CA 0.884 62.157 61.300 -0.045 0.000 1.393 110 I CB -0.107 37.878 38.000 -0.025 0.000 1.078 110 I HN 0.378 nan 8.210 nan 0.000 0.417 111 L N 1.043 122.221 121.223 -0.076 0.000 2.083 111 L HA -0.078 4.264 4.340 0.004 0.000 0.209 111 L C 2.288 179.080 176.870 -0.130 0.000 1.083 111 L CA 2.139 56.920 54.840 -0.099 0.000 0.752 111 L CB -1.080 40.918 42.059 -0.101 0.000 0.899 111 L HN 0.188 nan 8.230 nan 0.000 0.433 112 G N -1.154 107.572 108.800 -0.122 0.000 2.422 112 G HA2 -0.181 3.782 3.960 0.004 0.000 0.218 112 G HA3 -0.181 3.782 3.960 0.004 0.000 0.218 112 G C 1.468 176.289 174.900 -0.132 0.000 1.146 112 G CA 1.037 46.061 45.100 -0.127 0.000 0.769 112 G HN 0.351 nan 8.290 nan 0.000 0.547 113 V N 0.736 120.564 119.914 -0.143 0.000 2.358 113 V HA -0.169 3.954 4.120 0.004 0.000 0.246 113 V C 2.957 178.953 176.094 -0.164 0.000 1.047 113 V CA 2.091 64.270 62.300 -0.203 0.000 1.035 113 V CB -0.556 31.099 31.823 -0.280 0.000 0.658 113 V HN 0.460 nan 8.190 nan 0.000 0.452 114 S N -0.232 115.405 115.700 -0.105 0.000 2.359 114 S HA -0.150 4.322 4.470 0.004 0.000 0.224 114 S C 1.929 176.476 174.600 -0.087 0.000 1.035 114 S CA 1.767 59.934 58.200 -0.055 0.000 1.018 114 S CB -0.300 62.868 63.200 -0.053 0.000 0.876 114 S HN 0.510 nan 8.310 nan 0.000 0.448 115 L N 0.766 121.877 121.223 -0.187 0.000 2.072 115 L HA 0.008 4.350 4.340 0.004 0.000 0.205 115 L C 2.939 179.754 176.870 -0.091 0.000 1.079 115 L CA 1.150 55.811 54.840 -0.299 0.000 0.752 115 L CB -0.716 41.019 42.059 -0.541 0.000 0.906 115 L HN 0.397 nan 8.230 nan 0.000 0.436 116 A N 0.139 122.920 122.820 -0.065 0.000 1.930 116 A HA -0.131 4.191 4.320 0.004 0.000 0.217 116 A C 2.534 180.123 177.584 0.007 0.000 1.175 116 A CA 1.542 53.590 52.037 0.019 0.000 0.627 116 A CB -0.597 18.416 19.000 0.022 0.000 0.815 116 A HN 0.391 nan 8.150 nan 0.000 0.443 117 A N 0.507 123.314 122.820 -0.023 0.000 1.940 117 A HA -0.139 4.184 4.320 0.004 0.000 0.219 117 A C 2.511 180.098 177.584 0.004 0.000 1.176 117 A CA 2.428 54.467 52.037 0.004 0.000 0.631 117 A CB -0.964 18.076 19.000 0.068 0.000 0.814 117 A HN 1.024 nan 8.150 nan 0.000 0.446 118 S N -0.223 115.523 115.700 0.076 0.000 2.402 118 S HA -0.144 4.329 4.470 0.004 0.000 0.229 118 S C 1.960 176.601 174.600 0.068 0.000 1.021 118 S CA 1.029 59.336 58.200 0.179 0.000 0.974 118 S CB -0.433 62.968 63.200 0.336 0.000 0.800 118 S HN 0.637 nan 8.310 nan 0.000 0.484 119 R N 1.384 121.895 120.500 0.020 0.000 2.092 119 R HA 0.150 4.493 4.340 0.004 0.000 0.231 119 R C 2.741 178.669 176.300 -0.620 0.000 1.119 119 R CA 1.171 57.200 56.100 -0.117 0.000 0.970 119 R CB -0.719 29.628 30.300 0.078 0.000 0.864 119 R HN 0.571 nan 8.270 nan 0.000 0.440 120 A N 1.467 123.823 122.820 -0.773 0.000 1.898 120 A HA -0.058 4.264 4.320 0.004 0.000 0.216 120 A C 2.391 179.590 177.584 -0.642 0.000 1.181 120 A CA 1.531 52.864 52.037 -1.172 0.000 0.620 120 A CB -0.536 18.169 19.000 -0.492 0.000 0.819 120 A HN 0.368 nan 8.150 nan 0.000 0.442 121 A N 0.011 122.576 122.820 -0.425 0.000 1.877 121 A HA 0.148 4.470 4.320 0.004 0.000 0.216 121 A C 2.521 179.748 177.584 -0.594 0.000 1.186 121 A CA 2.131 53.902 52.037 -0.444 0.000 0.620 121 A CB -1.089 17.648 19.000 -0.439 0.000 0.822 121 A HN 1.072 nan 8.150 nan 0.000 0.443 122 A N -0.090 122.367 122.820 -0.604 0.000 1.908 122 A HA 0.092 4.414 4.320 0.004 0.000 0.218 122 A C 2.511 179.932 177.584 -0.272 0.000 1.181 122 A CA 2.320 54.116 52.037 -0.401 0.000 0.627 122 A CB -1.052 17.828 19.000 -0.199 0.000 0.818 122 A HN 1.110 nan 8.150 nan 0.000 0.445 123 A N -0.546 122.091 122.820 -0.306 0.000 1.902 123 A HA -0.187 4.136 4.320 0.004 0.000 0.217 123 A C 2.038 179.550 177.584 -0.119 0.000 1.181 123 A CA 1.777 53.715 52.037 -0.165 0.000 0.623 123 A CB -0.552 18.362 19.000 -0.144 0.000 0.818 123 A HN 0.681 nan 8.150 nan 0.000 0.443 124 E N 0.002 120.095 120.200 -0.178 0.000 2.118 124 E HA -0.208 4.144 4.350 0.004 0.000 0.195 124 E C 1.632 178.176 176.600 -0.095 0.000 0.992 124 E CA 1.388 57.721 56.400 -0.111 0.000 0.804 124 E CB -0.085 29.541 29.700 -0.124 0.000 0.741 124 E HN 0.621 nan 8.360 nan 0.000 0.458 125 K N -0.068 120.252 120.400 -0.134 0.000 2.459 125 K HA 0.031 4.353 4.320 0.004 0.000 0.193 125 K C 0.195 176.754 176.600 -0.068 0.000 1.030 125 K CA 0.355 56.583 56.287 -0.098 0.000 1.026 125 K CB 0.234 32.659 32.500 -0.124 0.000 0.809 125 K HN 0.112 nan 8.250 nan 0.000 0.504 126 N N 0.421 119.080 118.700 -0.068 0.000 2.741 126 N HA -0.141 4.602 4.740 0.004 0.000 0.250 126 N C -0.549 174.928 175.510 -0.055 0.000 1.115 126 N CA 1.211 54.235 53.050 -0.044 0.000 0.724 126 N CB -1.869 36.604 38.487 -0.023 0.000 1.090 126 N HN 0.190 nan 8.380 nan 0.000 0.558 127 V N -2.534 117.330 119.914 -0.084 0.000 2.769 127 V HA 0.805 4.928 4.120 0.004 0.000 0.312 127 V C -2.035 173.959 176.094 -0.166 0.000 1.058 127 V CA -1.806 60.427 62.300 -0.112 0.000 0.952 127 V CB 2.075 33.842 31.823 -0.093 0.000 1.019 127 V HN -0.151 nan 8.190 nan 0.000 0.445 128 P HA 0.131 nan 4.420 nan 0.000 0.272 128 P C 0.649 177.709 177.300 -0.400 0.000 1.223 128 P CA -0.322 62.554 63.100 -0.373 0.000 0.784 128 P CB 1.049 32.359 31.700 -0.650 0.000 0.923 129 L N 3.232 124.320 121.223 -0.225 0.000 2.012 129 L HA -0.224 4.119 4.340 0.004 0.000 0.210 129 L C 2.569 179.367 176.870 -0.120 0.000 1.073 129 L CA 1.916 56.695 54.840 -0.103 0.000 0.748 129 L CB -1.939 40.091 42.059 -0.048 0.000 0.891 129 L HN 0.476 nan 8.230 nan 0.000 0.431 130 Y N -0.816 119.441 120.300 -0.072 0.000 2.256 130 Y HA -0.221 4.332 4.550 0.005 0.000 0.288 130 Y C 2.444 178.369 175.900 0.041 0.000 1.155 130 Y CA 1.567 59.627 58.100 -0.067 0.000 1.203 130 Y CB -1.140 37.245 38.460 -0.125 0.000 0.980 130 Y HN 0.193 nan 8.280 nan 0.000 0.530 131 K N 0.346 120.514 120.400 -0.386 0.000 2.026 131 K HA -0.249 4.073 4.320 0.004 0.000 0.208 131 K C 2.105 178.729 176.600 0.039 0.000 1.048 131 K CA 1.997 58.253 56.287 -0.051 0.000 0.929 131 K CB -0.887 31.504 32.500 -0.183 0.000 0.713 131 K HN 0.546 nan 8.250 nan 0.000 0.439 132 H N 0.191 119.205 119.070 -0.094 0.000 2.352 132 H HA -0.019 4.539 4.556 0.004 0.000 0.299 132 H C 1.657 176.987 175.328 0.003 0.000 1.097 132 H CA 2.229 58.251 56.048 -0.044 0.000 1.311 132 H CB -0.179 29.545 29.762 -0.063 0.000 1.377 132 H HN 0.214 nan 8.280 nan 0.000 0.504 133 L N -0.621 120.537 121.223 -0.109 0.000 2.093 133 L HA -0.062 4.280 4.340 0.004 0.000 0.208 133 L C 2.819 179.658 176.870 -0.051 0.000 1.085 133 L CA 0.840 55.610 54.840 -0.116 0.000 0.755 133 L CB -0.679 41.346 42.059 -0.058 0.000 0.904 133 L HN 0.382 nan 8.230 nan 0.000 0.435 134 A N 0.144 122.983 122.820 0.031 0.000 1.933 134 A HA -0.230 4.092 4.320 0.004 0.000 0.218 134 A C 1.899 179.470 177.584 -0.021 0.000 1.175 134 A CA 1.981 54.042 52.037 0.041 0.000 0.628 134 A CB -0.460 18.610 19.000 0.117 0.000 0.814 134 A HN 0.344 nan 8.150 nan 0.000 0.444 135 D N 0.199 120.572 120.400 -0.045 0.000 2.097 135 D HA -0.117 4.525 4.640 0.004 0.000 0.195 135 D C 1.955 178.202 176.300 -0.089 0.000 0.989 135 D CA 1.072 55.039 54.000 -0.055 0.000 0.827 135 D CB -0.435 40.352 40.800 -0.022 0.000 0.966 135 D HN 0.447 nan 8.370 nan 0.000 0.456 136 L N 0.856 121.968 121.223 -0.185 0.000 2.079 136 L HA -0.144 4.198 4.340 0.004 0.000 0.210 136 L C 2.184 179.020 176.870 -0.057 0.000 1.081 136 L CA 1.432 56.183 54.840 -0.149 0.000 0.752 136 L CB -0.414 41.511 42.059 -0.224 0.000 0.896 136 L HN 0.085 nan 8.230 nan 0.000 0.433 137 S N -1.848 113.831 115.700 -0.035 0.000 2.556 137 S HA 0.070 4.542 4.470 0.004 0.000 0.216 137 S C 0.733 175.338 174.600 0.009 0.000 0.970 137 S CA -0.409 57.797 58.200 0.009 0.000 0.912 137 S CB 0.074 63.302 63.200 0.046 0.000 0.790 137 S HN 0.319 nan 8.310 nan 0.000 0.504 138 K N 1.597 121.989 120.400 -0.014 0.000 3.096 138 K HA -0.143 4.180 4.320 0.004 0.000 0.266 138 K C -0.136 176.446 176.600 -0.029 0.000 1.043 138 K CA 0.685 56.959 56.287 -0.020 0.000 0.758 138 K CB -2.479 30.013 32.500 -0.013 0.000 1.260 138 K HN 0.730 nan 8.250 nan 0.000 0.481 139 S N 0.090 115.768 115.700 -0.036 0.000 2.578 139 S HA 0.347 4.820 4.470 0.004 0.000 0.283 139 S C 0.099 174.630 174.600 -0.115 0.000 1.195 139 S CA -1.043 57.119 58.200 -0.064 0.000 1.050 139 S CB 2.113 65.292 63.200 -0.036 0.000 1.012 139 S HN 0.285 nan 8.310 nan 0.000 0.511 140 K N 0.704 121.019 120.400 -0.142 0.000 2.436 140 K HA 0.109 4.432 4.320 0.004 0.000 0.275 140 K C 0.363 176.782 176.600 -0.302 0.000 0.999 140 K CA 0.631 56.812 56.287 -0.177 0.000 0.980 140 K CB 0.218 32.629 32.500 -0.148 0.000 0.919 140 K HN 0.911 nan 8.250 nan 0.000 0.484 141 T N -0.989 113.340 114.554 -0.374 0.000 3.393 141 T HA 0.118 4.470 4.350 0.004 0.000 0.298 141 T C -0.552 173.893 174.700 -0.424 0.000 1.004 141 T CA -0.476 61.170 62.100 -0.758 0.000 0.956 141 T CB -0.133 68.235 68.868 -0.833 0.000 1.182 141 T HN 0.364 nan 8.240 nan 0.000 0.497 142 S N 1.220 116.788 115.700 -0.219 0.000 2.293 142 S HA 0.554 5.026 4.470 0.004 0.000 0.154 142 S C -3.093 171.472 174.600 -0.058 0.000 1.602 142 S CA -0.970 57.176 58.200 -0.089 0.000 1.260 142 S CB 1.255 64.416 63.200 -0.064 0.000 1.270 142 S HN 0.277 nan 8.310 nan 0.000 0.416 143 P HA 0.455 nan 4.420 nan 0.000 0.283 143 P C -0.705 176.579 177.300 -0.026 0.000 1.278 143 P CA -0.674 62.433 63.100 0.012 0.000 0.834 143 P CB 0.702 32.437 31.700 0.057 0.000 1.150 144 Y N -0.906 119.395 120.300 0.003 0.000 2.426 144 Y HA 0.225 4.777 4.550 0.003 0.000 0.344 144 Y C 0.846 176.734 175.900 -0.020 0.000 1.256 144 Y CA 0.248 58.341 58.100 -0.012 0.000 1.451 144 Y CB 0.463 38.907 38.460 -0.026 0.000 1.342 144 Y HN -0.042 nan 8.280 nan 0.000 0.600 145 V N 4.144 124.147 119.914 0.147 0.000 2.444 145 V HA 0.268 4.390 4.120 0.004 0.000 0.294 145 V C -0.397 175.728 176.094 0.051 0.000 1.022 145 V CA -0.981 61.361 62.300 0.070 0.000 0.850 145 V CB 1.202 33.037 31.823 0.020 0.000 0.992 145 V HN 0.504 nan 8.190 nan 0.000 0.426 146 L N 8.239 129.499 121.223 0.063 0.000 2.349 146 L HA 0.427 4.770 4.340 0.004 0.000 0.275 146 L C -1.985 174.930 176.870 0.074 0.000 1.115 146 L CA -1.393 53.487 54.840 0.065 0.000 0.820 146 L CB 1.300 43.481 42.059 0.204 0.000 1.135 146 L HN 0.419 nan 8.230 nan 0.000 0.445 147 P HA 0.111 nan 4.420 nan 0.000 0.281 147 P C -0.642 176.794 177.300 0.226 0.000 1.249 147 P CA -0.417 62.746 63.100 0.104 0.000 0.810 147 P CB 1.341 33.114 31.700 0.120 0.000 1.008 148 V N 4.572 124.515 119.914 0.048 0.000 2.529 148 V HA 0.082 4.205 4.120 0.004 0.000 0.292 148 V C -1.667 174.588 176.094 0.268 0.000 1.028 148 V CA -0.943 61.443 62.300 0.144 0.000 1.074 148 V CB 0.008 31.808 31.823 -0.038 0.000 0.958 148 V HN 0.586 nan 8.190 nan 0.000 0.481 149 P HA 0.264 nan 4.420 nan 0.000 0.287 149 P C -0.804 176.515 177.300 0.032 0.000 1.294 149 P CA -0.307 62.915 63.100 0.202 0.000 0.776 149 P CB 0.320 32.123 31.700 0.172 0.000 0.889 150 F N 3.744 123.670 119.950 -0.039 0.000 2.405 150 F HA 0.228 4.758 4.527 0.004 0.000 0.358 150 F C 0.850 176.618 175.800 -0.054 0.000 1.151 150 F CA -0.329 57.629 58.000 -0.069 0.000 1.161 150 F CB 0.259 39.209 39.000 -0.083 0.000 1.245 150 F HN 0.039 nan 8.300 nan 0.000 0.545 151 L N 3.892 125.125 121.223 0.017 0.000 2.257 151 L HA 0.253 4.595 4.340 0.004 0.000 0.290 151 L C 0.277 177.176 176.870 0.048 0.000 1.044 151 L CA -0.656 54.183 54.840 -0.003 0.000 0.810 151 L CB 0.644 42.663 42.059 -0.067 0.000 1.193 151 L HN 0.430 nan 8.230 nan 0.000 0.425 152 N N 3.109 121.854 118.700 0.076 0.000 2.739 152 N HA 0.059 4.801 4.740 0.004 0.000 0.266 152 N C 0.665 176.265 175.510 0.149 0.000 1.168 152 N CA -0.302 52.830 53.050 0.137 0.000 1.055 152 N CB 0.895 39.493 38.487 0.184 0.000 1.393 152 N HN 0.481 nan 8.380 nan 0.000 0.514 153 V N 0.909 120.926 119.914 0.172 0.000 3.541 153 V HA 0.316 4.439 4.120 0.004 0.000 0.267 153 V C 0.617 176.855 176.094 0.240 0.000 1.213 153 V CA 0.336 62.785 62.300 0.249 0.000 1.149 153 V CB -0.607 31.374 31.823 0.264 0.000 0.822 153 V HN 0.414 nan 8.190 nan 0.000 0.462 154 L N 1.515 122.866 121.223 0.213 0.000 2.482 154 L HA 0.568 4.910 4.340 0.004 0.000 0.269 154 L C -1.031 175.993 176.870 0.256 0.000 0.967 154 L CA -0.314 54.625 54.840 0.164 0.000 0.851 154 L CB 1.824 43.901 42.059 0.030 0.000 1.242 154 L HN 0.248 nan 8.230 nan 0.000 0.404 155 N N 2.712 121.532 118.700 0.201 0.000 2.443 155 N HA 0.763 5.506 4.740 0.004 0.000 0.295 155 N C -0.322 175.303 175.510 0.191 0.000 1.076 155 N CA -0.499 52.685 53.050 0.225 0.000 0.919 155 N CB 2.101 40.712 38.487 0.206 0.000 1.176 155 N HN 0.661 nan 8.380 nan 0.000 0.487 156 G N -0.365 108.554 108.800 0.199 0.000 3.183 156 G HA2 0.684 4.647 3.960 0.004 0.000 0.247 156 G HA3 0.684 4.647 3.960 0.004 0.000 0.247 156 G C 0.206 175.176 174.900 0.115 0.000 1.211 156 G CA -0.132 45.059 45.100 0.152 0.000 0.835 156 G HN 0.785 nan 8.290 nan 0.000 0.604 157 G N -0.259 108.628 108.800 0.145 0.000 2.614 157 G HA2 -0.251 3.711 3.960 0.004 0.000 0.303 157 G HA3 -0.251 3.711 3.960 0.004 0.000 0.303 157 G C 1.325 176.346 174.900 0.203 0.000 1.270 157 G CA 0.989 46.248 45.100 0.265 0.000 0.988 157 G HN 1.516 nan 8.290 nan 0.000 0.551 158 S N 0.375 116.200 115.700 0.207 0.000 2.607 158 S HA 0.130 4.603 4.470 0.004 0.000 0.224 158 S C 1.263 176.018 174.600 0.258 0.000 0.969 158 S CA 1.136 59.461 58.200 0.208 0.000 0.927 158 S CB -0.240 63.082 63.200 0.203 0.000 0.772 158 S HN 0.587 nan 8.310 nan 0.000 0.533 159 H N 0.180 119.308 119.070 0.096 0.000 2.652 159 H HA 0.549 5.107 4.556 0.004 0.000 0.274 159 H C 0.423 175.785 175.328 0.057 0.000 1.021 159 H CA -0.146 55.940 56.048 0.064 0.000 1.187 159 H CB 0.573 30.371 29.762 0.061 0.000 1.505 159 H HN 0.321 nan 8.280 nan 0.000 0.530 160 A N 0.599 123.515 122.820 0.161 0.000 2.589 160 A HA 0.530 4.852 4.320 0.004 0.000 0.296 160 A C -0.103 177.507 177.584 0.043 0.000 1.062 160 A CA -0.352 51.742 52.037 0.096 0.000 0.686 160 A CB 0.869 19.927 19.000 0.097 0.000 1.282 160 A HN 0.223 nan 8.150 nan 0.000 0.404 161 G N -0.099 108.715 108.800 0.022 0.000 2.406 161 G HA2 0.671 4.634 3.960 0.004 0.000 0.251 161 G HA3 0.671 4.634 3.960 0.004 0.000 0.251 161 G C 0.452 175.335 174.900 -0.028 0.000 1.271 161 G CA 0.686 45.780 45.100 -0.010 0.000 0.859 161 G HN 2.200 nan 8.290 nan 0.000 0.540 162 G N -0.284 108.481 108.800 -0.058 0.000 2.362 162 G HA2 0.510 4.472 3.960 0.004 0.000 0.288 162 G HA3 0.510 4.472 3.960 0.004 0.000 0.288 162 G C 0.403 175.241 174.900 -0.102 0.000 1.305 162 G CA 0.079 45.136 45.100 -0.072 0.000 0.910 162 G HN 1.416 nan 8.290 nan 0.000 0.518 163 A N -1.007 121.751 122.820 -0.103 0.000 2.195 163 A HA 0.578 4.900 4.320 0.004 0.000 0.210 163 A C 1.198 178.713 177.584 -0.115 0.000 1.165 163 A CA 0.903 52.869 52.037 -0.118 0.000 0.806 163 A CB -0.167 18.778 19.000 -0.091 0.000 0.847 163 A HN 1.597 nan 8.150 nan 0.000 0.482 164 L N 0.451 121.625 121.223 -0.082 0.000 2.477 164 L HA 0.394 4.737 4.340 0.004 0.000 0.272 164 L C 1.266 178.149 176.870 0.022 0.000 1.157 164 L CA 0.468 55.291 54.840 -0.029 0.000 0.889 164 L CB 0.699 42.752 42.059 -0.009 0.000 1.158 164 L HN 0.213 nan 8.230 nan 0.000 0.473 165 A N 6.028 128.862 122.820 0.023 0.000 1.878 165 A HA 0.152 4.475 4.320 0.004 0.000 0.213 165 A C 0.950 178.635 177.584 0.170 0.000 1.192 165 A CA 0.356 52.453 52.037 0.099 0.000 0.619 165 A CB -0.530 18.343 19.000 -0.211 0.000 0.837 165 A HN 0.646 nan 8.150 nan 0.000 0.446 166 L N 0.432 121.714 121.223 0.097 0.000 2.485 166 L HA -0.015 4.327 4.340 0.004 0.000 0.275 166 L C 1.585 178.493 176.870 0.064 0.000 1.207 166 L CA 0.071 54.954 54.840 0.072 0.000 0.855 166 L CB 0.442 42.451 42.059 -0.083 0.000 1.114 166 L HN 0.596 nan 8.230 nan 0.000 0.485 167 Q N 1.883 121.656 119.800 -0.045 0.000 2.089 167 Q HA 0.033 4.376 4.340 0.004 0.000 0.195 167 Q C -0.261 175.700 176.000 -0.065 0.000 0.963 167 Q CA 0.927 56.681 55.803 -0.082 0.000 0.834 167 Q CB 0.549 29.155 28.738 -0.219 0.000 0.906 167 Q HN 0.681 nan 8.270 nan 0.000 0.452 168 E N -0.510 119.574 120.200 -0.192 0.000 2.272 168 E HA 0.351 4.704 4.350 0.004 0.000 0.269 168 E C -1.650 174.740 176.600 -0.349 0.000 0.877 168 E CA -0.489 55.860 56.400 -0.086 0.000 0.755 168 E CB 1.765 31.462 29.700 -0.005 0.000 1.192 168 E HN 0.039 nan 8.360 nan 0.000 0.422 169 F N 2.355 122.329 119.950 0.039 0.000 2.445 169 F HA 0.435 4.963 4.527 0.001 0.000 0.348 169 F C -0.068 175.757 175.800 0.042 0.000 1.125 169 F CA -0.571 57.441 58.000 0.019 0.000 0.983 169 F CB 1.125 40.119 39.000 -0.009 0.000 1.198 169 F HN 0.182 nan 8.300 nan 0.000 0.436 170 M N 5.079 124.772 119.600 0.157 0.000 2.436 170 M HA 0.601 5.084 4.480 0.004 0.000 0.331 170 M C -0.469 175.867 176.300 0.059 0.000 1.135 170 M CA -0.881 54.496 55.300 0.129 0.000 0.987 170 M CB 2.356 35.069 32.600 0.188 0.000 1.687 170 M HN 0.487 nan 8.290 nan 0.000 0.445 171 I N -0.056 120.509 120.570 -0.008 0.000 2.437 171 I HA 0.897 5.069 4.170 0.004 0.000 0.298 171 I C -0.612 175.330 176.117 -0.291 0.000 0.984 171 I CA -0.793 60.444 61.300 -0.106 0.000 1.214 171 I CB 1.742 39.708 38.000 -0.057 0.000 1.365 171 I HN 0.696 nan 8.210 nan 0.000 0.469 172 A N 5.746 128.298 122.820 -0.446 0.000 2.363 172 A HA 0.702 5.025 4.320 0.004 0.000 0.296 172 A C -2.635 174.701 177.584 -0.413 0.000 1.237 172 A CA -1.492 50.089 52.037 -0.761 0.000 0.773 172 A CB 0.667 18.708 19.000 -1.599 0.000 1.153 172 A HN 0.604 nan 8.150 nan 0.000 0.473 173 P HA 0.103 nan 4.420 nan 0.000 0.226 173 P C 1.215 178.521 177.300 0.010 0.000 1.783 173 P CA 0.167 63.187 63.100 -0.132 0.000 0.980 173 P CB -0.092 31.506 31.700 -0.171 0.000 1.967 174 T N -3.227 111.314 114.554 -0.022 0.000 2.962 174 T HA -0.089 4.264 4.350 0.004 0.000 0.270 174 T C 1.902 176.713 174.700 0.185 0.000 1.088 174 T CA 1.296 63.456 62.100 0.100 0.000 1.127 174 T CB -0.773 68.144 68.868 0.081 0.000 0.883 174 T HN 0.242 nan 8.240 nan 0.000 0.493 175 G N 0.825 109.691 108.800 0.109 0.000 2.985 175 G HA2 0.493 4.455 3.960 0.004 0.000 0.209 175 G HA3 0.493 4.455 3.960 0.004 0.000 0.209 175 G C 0.636 175.583 174.900 0.079 0.000 1.165 175 G CA 0.047 45.206 45.100 0.098 0.000 0.776 175 G HN 0.842 nan 8.290 nan 0.000 0.541 176 A N 0.133 122.985 122.820 0.054 0.000 2.386 176 A HA 0.538 4.860 4.320 0.004 0.000 0.246 176 A C 1.299 178.842 177.584 -0.069 0.000 1.089 176 A CA -0.032 51.938 52.037 -0.112 0.000 0.790 176 A CB 0.616 19.399 19.000 -0.362 0.000 1.042 176 A HN 0.104 nan 8.150 nan 0.000 0.497 177 K N -0.443 119.851 120.400 -0.177 0.000 2.360 177 K HA 0.127 4.449 4.320 0.004 0.000 0.196 177 K C 0.297 176.806 176.600 -0.152 0.000 1.049 177 K CA 1.195 57.448 56.287 -0.057 0.000 1.049 177 K CB 0.290 32.779 32.500 -0.019 0.000 0.881 177 K HN 0.933 nan 8.250 nan 0.000 0.542 178 T N -3.344 110.930 114.554 -0.466 0.000 2.864 178 T HA 0.330 4.682 4.350 0.004 0.000 0.299 178 T C 0.570 174.772 174.700 -0.830 0.000 1.166 178 T CA -0.824 61.033 62.100 -0.404 0.000 1.007 178 T CB 0.937 69.707 68.868 -0.164 0.000 1.219 178 T HN -0.080 nan 8.240 nan 0.000 0.506 179 F N 1.629 121.283 119.950 -0.494 0.000 2.134 179 F HA 0.125 4.655 4.527 0.005 0.000 0.299 179 F C 2.526 178.167 175.800 -0.265 0.000 1.097 179 F CA 1.938 59.744 58.000 -0.324 0.000 1.264 179 F CB -0.738 38.282 39.000 0.034 0.000 1.001 179 F HN 0.797 nan 8.300 nan 0.000 0.479 180 A N -0.009 122.716 122.820 -0.159 0.000 1.877 180 A HA -0.252 4.070 4.320 0.004 0.000 0.216 180 A C 2.265 179.669 177.584 -0.301 0.000 1.186 180 A CA 1.806 53.736 52.037 -0.178 0.000 0.620 180 A CB -1.101 17.867 19.000 -0.052 0.000 0.822 180 A HN 0.566 nan 8.150 nan 0.000 0.443 181 E N -0.082 119.927 120.200 -0.318 0.000 2.085 181 E HA -0.191 4.161 4.350 0.004 0.000 0.194 181 E C 2.165 178.516 176.600 -0.415 0.000 0.994 181 E CA 1.177 57.385 56.400 -0.319 0.000 0.801 181 E CB -0.259 29.274 29.700 -0.279 0.000 0.743 181 E HN 0.541 nan 8.360 nan 0.000 0.453 182 A N 1.085 123.548 122.820 -0.594 0.000 1.877 182 A HA -0.182 4.140 4.320 0.004 0.000 0.216 182 A C 2.139 179.427 177.584 -0.493 0.000 1.186 182 A CA 1.373 53.084 52.037 -0.545 0.000 0.620 182 A CB -0.691 17.943 19.000 -0.609 0.000 0.822 182 A HN 0.375 nan 8.150 nan 0.000 0.443 183 L N -0.123 120.715 121.223 -0.642 0.000 2.046 183 L HA -0.106 4.237 4.340 0.004 0.000 0.208 183 L C 2.439 179.138 176.870 -0.285 0.000 1.077 183 L CA 2.358 56.912 54.840 -0.477 0.000 0.747 183 L CB -0.721 41.021 42.059 -0.530 0.000 0.896 183 L HN 0.497 nan 8.230 nan 0.000 0.432 184 R N 0.141 120.486 120.500 -0.257 0.000 2.070 184 R HA -0.178 4.165 4.340 0.004 0.000 0.233 184 R C 2.423 178.623 176.300 -0.166 0.000 1.137 184 R CA 2.385 58.389 56.100 -0.160 0.000 0.945 184 R CB -0.564 29.658 30.300 -0.130 0.000 0.845 184 R HN 0.645 nan 8.270 nan 0.000 0.430 185 I N -2.176 118.228 120.570 -0.277 0.000 2.439 185 I HA 0.051 4.223 4.170 0.004 0.000 0.251 185 I C 2.048 177.988 176.117 -0.296 0.000 1.139 185 I CA 1.677 62.720 61.300 -0.430 0.000 1.438 185 I CB -0.796 36.668 38.000 -0.893 0.000 1.085 185 I HN 0.193 nan 8.210 nan 0.000 0.427 186 G N 1.666 110.317 108.800 -0.248 0.000 2.418 186 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 186 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 186 G C 1.824 176.659 174.900 -0.108 0.000 1.158 186 G CA 1.208 46.209 45.100 -0.166 0.000 0.771 186 G HN 0.592 nan 8.290 nan 0.000 0.545 187 S N 0.679 116.300 115.700 -0.132 0.000 2.382 187 S HA -0.108 4.365 4.470 0.004 0.000 0.228 187 S C 2.016 176.556 174.600 -0.100 0.000 1.027 187 S CA 1.822 59.932 58.200 -0.149 0.000 0.991 187 S CB -0.339 62.801 63.200 -0.100 0.000 0.823 187 S HN 0.588 nan 8.310 nan 0.000 0.469 188 E N 0.746 120.965 120.200 0.031 0.000 2.072 188 E HA -0.040 4.312 4.350 0.004 0.000 0.190 188 E C 2.239 178.918 176.600 0.131 0.000 0.982 188 E CA 1.194 57.684 56.400 0.150 0.000 0.803 188 E CB -0.383 29.441 29.700 0.207 0.000 0.755 188 E HN 0.409 nan 8.360 nan 0.000 0.453 189 V N 1.070 121.051 119.914 0.111 0.000 2.287 189 V HA -0.313 3.809 4.120 0.004 0.000 0.248 189 V C 2.117 178.252 176.094 0.070 0.000 1.053 189 V CA 2.088 64.446 62.300 0.097 0.000 1.027 189 V CB -0.665 31.203 31.823 0.075 0.000 0.646 189 V HN 0.310 nan 8.190 nan 0.000 0.447 190 Y N 1.002 121.244 120.300 -0.097 0.000 2.114 190 Y HA -0.342 4.210 4.550 0.003 0.000 0.282 190 Y C 2.568 178.418 175.900 -0.083 0.000 1.165 190 Y CA 2.339 60.361 58.100 -0.131 0.000 1.148 190 Y CB -0.629 37.683 38.460 -0.246 0.000 0.972 190 Y HN 0.432 nan 8.280 nan 0.000 0.504 191 H N -0.861 118.226 119.070 0.028 0.000 2.387 191 H HA -0.151 4.408 4.556 0.004 0.000 0.299 191 H C 2.146 177.416 175.328 -0.097 0.000 1.090 191 H CA 1.151 57.158 56.048 -0.068 0.000 1.332 191 H CB -0.121 29.664 29.762 0.038 0.000 1.386 191 H HN 0.413 nan 8.280 nan 0.000 0.516 192 N N 0.563 119.304 118.700 0.069 0.000 2.166 192 N HA -0.138 4.605 4.740 0.004 0.000 0.186 192 N C 1.916 177.407 175.510 -0.032 0.000 1.019 192 N CA 0.788 53.849 53.050 0.019 0.000 0.856 192 N CB -0.088 38.418 38.487 0.031 0.000 0.993 192 N HN 0.209 nan 8.380 nan 0.000 0.426 193 L N 2.146 123.325 121.223 -0.073 0.000 2.056 193 L HA -0.106 4.237 4.340 0.004 0.000 0.207 193 L C 2.302 179.091 176.870 -0.135 0.000 1.078 193 L CA 1.732 56.515 54.840 -0.095 0.000 0.749 193 L CB -0.568 41.429 42.059 -0.104 0.000 0.901 193 L HN -0.015 nan 8.230 nan 0.000 0.433 194 K N -1.108 119.150 120.400 -0.237 0.000 2.057 194 K HA -0.140 4.183 4.320 0.004 0.000 0.207 194 K C 2.073 178.619 176.600 -0.089 0.000 1.049 194 K CA 1.646 57.809 56.287 -0.206 0.000 0.931 194 K CB -0.131 32.197 32.500 -0.287 0.000 0.714 194 K HN 0.363 nan 8.250 nan 0.000 0.440 195 S N 0.998 116.660 115.700 -0.063 0.000 2.356 195 S HA -0.144 4.329 4.470 0.004 0.000 0.223 195 S C 1.695 176.278 174.600 -0.029 0.000 1.032 195 S CA 1.236 59.415 58.200 -0.035 0.000 1.005 195 S CB -0.316 62.869 63.200 -0.024 0.000 0.867 195 S HN 0.285 nan 8.310 nan 0.000 0.449 196 L N 1.686 122.891 121.223 -0.030 0.000 2.141 196 L HA -0.023 4.320 4.340 0.004 0.000 0.209 196 L C 2.185 179.050 176.870 -0.008 0.000 1.094 196 L CA 1.754 56.580 54.840 -0.024 0.000 0.763 196 L CB -1.312 40.736 42.059 -0.020 0.000 0.908 196 L HN 0.213 nan 8.230 nan 0.000 0.437 197 T N -0.667 113.895 114.554 0.013 0.000 2.821 197 T HA -0.151 4.201 4.350 0.004 0.000 0.267 197 T C 1.892 176.643 174.700 0.085 0.000 1.046 197 T CA 1.428 63.581 62.100 0.088 0.000 1.139 197 T CB -0.046 68.852 68.868 0.050 0.000 0.871 197 T HN 0.327 nan 8.240 nan 0.000 0.454 198 K N 0.935 121.351 120.400 0.025 0.000 2.057 198 K HA -0.039 4.284 4.320 0.004 0.000 0.206 198 K C 2.397 178.996 176.600 -0.002 0.000 1.050 198 K CA 1.019 57.316 56.287 0.017 0.000 0.935 198 K CB -0.100 32.398 32.500 -0.002 0.000 0.715 198 K HN 0.202 nan 8.250 nan 0.000 0.439 199 K N 1.181 121.567 120.400 -0.024 0.000 2.032 199 K HA -0.167 4.155 4.320 0.004 0.000 0.209 199 K C 2.109 178.657 176.600 -0.087 0.000 1.048 199 K CA 1.436 57.694 56.287 -0.047 0.000 0.927 199 K CB 0.118 32.590 32.500 -0.048 0.000 0.712 199 K HN 0.041 nan 8.250 nan 0.000 0.441 200 R N -1.261 119.159 120.500 -0.133 0.000 2.055 200 R HA -0.058 4.285 4.340 0.004 0.000 0.226 200 R C 1.672 177.748 176.300 -0.373 0.000 1.135 200 R CA 1.366 57.270 56.100 -0.326 0.000 0.959 200 R CB -0.098 29.882 30.300 -0.534 0.000 0.854 200 R HN 0.251 nan 8.270 nan 0.000 0.431 201 Y N -0.443 119.838 120.300 -0.031 0.000 2.467 201 Y HA 0.330 4.882 4.550 0.003 0.000 0.250 201 Y C 0.715 176.600 175.900 -0.024 0.000 1.155 201 Y CA 0.332 58.414 58.100 -0.029 0.000 1.249 201 Y CB 1.206 39.644 38.460 -0.036 0.000 1.146 201 Y HN 0.269 nan 8.280 nan 0.000 0.524 202 G N -0.212 108.636 108.800 0.080 0.000 2.629 202 G HA2 0.080 4.042 3.960 0.004 0.000 0.686 202 G HA3 0.080 4.042 3.960 0.004 0.000 0.686 202 G C 0.690 175.616 174.900 0.043 0.000 1.232 202 G CA -0.515 44.614 45.100 0.047 0.000 0.803 202 G HN 0.362 nan 8.290 nan 0.000 0.638 203 A N 0.581 123.415 122.820 0.023 0.000 1.948 203 A HA 0.075 4.397 4.320 0.004 0.000 0.220 203 A C 2.817 180.412 177.584 0.020 0.000 1.177 203 A CA 3.327 55.374 52.037 0.017 0.000 0.636 203 A CB -0.751 18.255 19.000 0.010 0.000 0.815 203 A HN 2.445 nan 8.150 nan 0.000 0.449 204 S N -0.336 115.377 115.700 0.022 0.000 2.481 204 S HA 0.210 4.683 4.470 0.004 0.000 0.231 204 S C 1.812 176.423 174.600 0.018 0.000 0.996 204 S CA 1.009 59.220 58.200 0.018 0.000 0.942 204 S CB -0.424 62.785 63.200 0.015 0.000 0.768 204 S HN 0.888 nan 8.310 nan 0.000 0.520 205 A N 1.158 123.995 122.820 0.027 0.000 2.168 205 A HA 0.365 4.687 4.320 0.004 0.000 0.215 205 A C 2.109 179.699 177.584 0.010 0.000 1.152 205 A CA 0.922 52.970 52.037 0.017 0.000 0.716 205 A CB -1.164 17.869 19.000 0.055 0.000 0.794 205 A HN 0.650 nan 8.150 nan 0.000 0.465 206 G N -0.386 108.422 108.800 0.014 0.000 2.813 206 G HA2 0.003 3.966 3.960 0.004 0.000 0.209 206 G HA3 0.003 3.966 3.960 0.004 0.000 0.209 206 G C 0.460 175.370 174.900 0.016 0.000 1.150 206 G CA -0.334 44.766 45.100 0.000 0.000 0.785 206 G HN 0.435 nan 8.290 nan 0.000 0.535 207 N N 0.350 119.065 118.700 0.025 0.000 2.444 207 N HA 0.304 5.046 4.740 0.004 0.000 0.255 207 N C 0.243 175.785 175.510 0.054 0.000 1.255 207 N CA -0.107 52.967 53.050 0.040 0.000 0.933 207 N CB 1.896 40.403 38.487 0.032 0.000 1.143 207 N HN 0.099 nan 8.380 nan 0.000 0.453 208 V N -2.273 117.685 119.914 0.072 0.000 2.732 208 V HA 0.861 4.983 4.120 0.004 0.000 0.310 208 V C 0.850 176.992 176.094 0.080 0.000 1.053 208 V CA -0.797 61.561 62.300 0.096 0.000 0.957 208 V CB 1.090 32.995 31.823 0.136 0.000 1.018 208 V HN 0.610 nan 8.190 nan 0.000 0.452 209 G N 1.155 110.011 108.800 0.094 0.000 2.535 209 G HA2 0.285 4.248 3.960 0.004 0.000 0.282 209 G HA3 0.285 4.248 3.960 0.004 0.000 0.282 209 G C 0.200 175.144 174.900 0.073 0.000 1.350 209 G CA 0.077 45.232 45.100 0.091 0.000 1.039 209 G HN 0.786 nan 8.290 nan 0.000 0.509 210 D N -0.441 119.991 120.400 0.054 0.000 2.221 210 D HA -0.069 4.573 4.640 0.004 0.000 0.204 210 D C 1.800 178.082 176.300 -0.030 0.000 0.982 210 D CA 1.135 55.124 54.000 -0.017 0.000 0.857 210 D CB 0.234 40.966 40.800 -0.113 0.000 0.934 210 D HN 0.607 nan 8.370 nan 0.000 0.475 211 E N -1.154 119.055 120.200 0.016 0.000 2.501 211 E HA 0.304 4.657 4.350 0.004 0.000 0.201 211 E C 0.971 177.619 176.600 0.080 0.000 1.016 211 E CA 0.165 56.597 56.400 0.054 0.000 0.920 211 E CB 0.956 30.723 29.700 0.113 0.000 1.023 211 E HN 0.229 nan 8.360 nan 0.000 0.474 212 G N 1.185 110.032 108.800 0.080 0.000 2.176 212 G HA2 -0.238 3.725 3.960 0.004 0.000 0.232 212 G HA3 -0.238 3.725 3.960 0.004 0.000 0.232 212 G C 0.575 175.573 174.900 0.163 0.000 0.986 212 G CA -0.287 44.860 45.100 0.078 0.000 0.643 212 G HN 0.450 nan 8.290 nan 0.000 0.522 213 G N -0.139 108.771 108.800 0.184 0.000 2.527 213 G HA2 0.630 4.592 3.960 0.004 0.000 0.248 213 G HA3 0.630 4.592 3.960 0.004 0.000 0.248 213 G C 0.796 175.831 174.900 0.224 0.000 1.231 213 G CA 0.394 45.653 45.100 0.264 0.000 0.838 213 G HN 1.637 nan 8.290 nan 0.000 0.570 214 V N -0.822 119.205 119.914 0.188 0.000 2.999 214 V HA 0.536 4.659 4.120 0.004 0.000 0.307 214 V C 0.734 176.858 176.094 0.050 0.000 1.084 214 V CA 0.016 62.359 62.300 0.072 0.000 1.155 214 V CB 1.127 32.940 31.823 -0.017 0.000 0.975 214 V HN 1.328 nan 8.190 nan 0.000 0.490 215 A N 4.716 127.548 122.820 0.020 0.000 3.204 215 A HA 0.635 4.958 4.320 0.004 0.000 0.327 215 A C -2.030 175.523 177.584 -0.053 0.000 0.998 215 A CA -1.371 50.667 52.037 0.001 0.000 0.891 215 A CB -0.211 18.806 19.000 0.028 0.000 1.061 215 A HN 0.839 nan 8.150 nan 0.000 0.478 216 P HA 0.030 nan 4.420 nan 0.000 0.269 216 P C -0.374 176.787 177.300 -0.231 0.000 1.209 216 P CA -0.102 62.872 63.100 -0.211 0.000 0.776 216 P CB 0.631 32.095 31.700 -0.395 0.000 0.876 217 N N 2.973 121.547 118.700 -0.210 0.000 2.895 217 N HA 0.124 4.867 4.740 0.004 0.000 0.277 217 N C -0.086 175.277 175.510 -0.244 0.000 1.185 217 N CA -0.280 52.668 53.050 -0.171 0.000 1.106 217 N CB -1.086 37.344 38.487 -0.095 0.000 1.422 217 N HN 0.341 nan 8.380 nan 0.000 0.521 218 I N -2.440 117.960 120.570 -0.283 0.000 2.910 218 I HA 0.612 4.785 4.170 0.004 0.000 0.310 218 I C 0.647 176.669 176.117 -0.158 0.000 1.043 218 I CA -0.901 60.230 61.300 -0.282 0.000 1.053 218 I CB 1.684 39.427 38.000 -0.427 0.000 1.242 218 I HN 0.138 nan 8.210 nan 0.000 0.452 219 Q N 2.120 121.854 119.800 -0.109 0.000 2.378 219 Q HA 0.208 4.551 4.340 0.004 0.000 0.229 219 Q C 0.917 176.887 176.000 -0.051 0.000 0.882 219 Q CA 0.832 56.594 55.803 -0.068 0.000 0.936 219 Q CB 0.144 28.857 28.738 -0.041 0.000 1.092 219 Q HN 0.861 nan 8.270 nan 0.000 0.535 220 T N -4.248 110.274 114.554 -0.054 0.000 2.829 220 T HA 0.712 5.064 4.350 0.004 0.000 0.280 220 T C 1.194 175.872 174.700 -0.035 0.000 0.999 220 T CA -0.008 62.077 62.100 -0.025 0.000 0.983 220 T CB 1.645 70.512 68.868 -0.002 0.000 0.968 220 T HN 0.407 nan 8.240 nan 0.000 0.446 221 A N 2.223 125.069 122.820 0.044 0.000 1.978 221 A HA -0.052 4.270 4.320 0.004 0.000 0.220 221 A C 2.001 179.564 177.584 -0.035 0.000 1.170 221 A CA 1.812 53.927 52.037 0.129 0.000 0.636 221 A CB -0.910 18.252 19.000 0.271 0.000 0.810 221 A HN 0.939 nan 8.150 nan 0.000 0.448 222 E N 0.328 120.527 120.200 -0.002 0.000 2.051 222 E HA -0.219 4.133 4.350 0.004 0.000 0.192 222 E C 2.032 178.595 176.600 -0.061 0.000 0.991 222 E CA 1.627 58.029 56.400 0.003 0.000 0.799 222 E CB -0.306 29.478 29.700 0.139 0.000 0.748 222 E HN 0.923 nan 8.360 nan 0.000 0.449 223 E N 0.750 120.917 120.200 -0.055 0.000 2.153 223 E HA -0.161 4.191 4.350 0.004 0.000 0.194 223 E C 2.075 178.580 176.600 -0.159 0.000 0.988 223 E CA 1.106 57.479 56.400 -0.045 0.000 0.811 223 E CB -0.218 29.482 29.700 -0.000 0.000 0.746 223 E HN 0.221 nan 8.360 nan 0.000 0.466 224 A N 1.776 124.384 122.820 -0.353 0.000 1.898 224 A HA -0.058 4.265 4.320 0.004 0.000 0.216 224 A C 2.294 179.581 177.584 -0.495 0.000 1.181 224 A CA 1.028 52.712 52.037 -0.588 0.000 0.620 224 A CB -0.624 17.590 19.000 -1.311 0.000 0.819 224 A HN 0.244 nan 8.150 nan 0.000 0.442 225 L N -0.463 120.475 121.223 -0.475 0.000 2.093 225 L HA -0.164 4.178 4.340 0.004 0.000 0.208 225 L C 2.000 178.689 176.870 -0.302 0.000 1.085 225 L CA 1.235 55.771 54.840 -0.506 0.000 0.755 225 L CB -0.535 40.866 42.059 -1.097 0.000 0.904 225 L HN 0.297 nan 8.230 nan 0.000 0.435 226 D N 0.116 120.438 120.400 -0.131 0.000 2.117 226 D HA -0.168 4.474 4.640 0.004 0.000 0.197 226 D C 2.380 178.699 176.300 0.031 0.000 0.987 226 D CA 1.173 55.219 54.000 0.078 0.000 0.829 226 D CB -0.163 40.704 40.800 0.112 0.000 0.961 226 D HN 0.254 nan 8.370 nan 0.000 0.460 227 L N 0.437 121.650 121.223 -0.015 0.000 2.046 227 L HA -0.150 4.192 4.340 0.004 0.000 0.208 227 L C 2.533 179.394 176.870 -0.014 0.000 1.077 227 L CA 0.762 55.599 54.840 -0.003 0.000 0.747 227 L CB -0.245 41.808 42.059 -0.009 0.000 0.896 227 L HN 0.020 nan 8.230 nan 0.000 0.432 228 I N -1.151 119.392 120.570 -0.046 0.000 2.179 228 I HA -0.278 3.894 4.170 0.004 0.000 0.242 228 I C 2.401 178.534 176.117 0.026 0.000 1.088 228 I CA 1.099 62.392 61.300 -0.012 0.000 1.357 228 I CB -0.253 37.738 38.000 -0.015 0.000 1.051 228 I HN 0.018 nan 8.210 nan 0.000 0.409 229 V N 0.641 120.585 119.914 0.050 0.000 2.343 229 V HA -0.293 3.829 4.120 0.004 0.000 0.247 229 V C 2.049 178.179 176.094 0.061 0.000 1.051 229 V CA 1.964 64.317 62.300 0.087 0.000 1.036 229 V CB -0.703 31.220 31.823 0.167 0.000 0.654 229 V HN 0.382 nan 8.190 nan 0.000 0.451 230 D N 0.543 120.972 120.400 0.049 0.000 2.133 230 D HA -0.173 4.469 4.640 0.004 0.000 0.195 230 D C 2.185 178.496 176.300 0.019 0.000 0.997 230 D CA 1.787 55.804 54.000 0.029 0.000 0.840 230 D CB -0.323 40.489 40.800 0.019 0.000 0.947 230 D HN 0.457 nan 8.370 nan 0.000 0.452 231 A N 0.222 123.054 122.820 0.020 0.000 1.897 231 A HA -0.082 4.240 4.320 0.004 0.000 0.215 231 A C 2.371 179.977 177.584 0.038 0.000 1.181 231 A CA 0.705 52.754 52.037 0.020 0.000 0.620 231 A CB -0.601 18.407 19.000 0.014 0.000 0.821 231 A HN 0.191 nan 8.150 nan 0.000 0.443 232 I N -0.359 120.241 120.570 0.049 0.000 2.127 232 I HA -0.315 3.858 4.170 0.004 0.000 0.241 232 I C 2.525 178.673 176.117 0.051 0.000 1.075 232 I CA 1.794 63.136 61.300 0.070 0.000 1.334 232 I CB -0.321 37.718 38.000 0.065 0.000 1.040 232 I HN 0.301 nan 8.210 nan 0.000 0.405 233 K N 0.774 121.192 120.400 0.031 0.000 2.026 233 K HA -0.150 4.172 4.320 0.004 0.000 0.208 233 K C 2.211 178.797 176.600 -0.023 0.000 1.048 233 K CA 1.629 57.919 56.287 0.005 0.000 0.929 233 K CB -0.295 32.212 32.500 0.012 0.000 0.713 233 K HN 0.319 nan 8.250 nan 0.000 0.439 234 A N 1.098 123.909 122.820 -0.015 0.000 2.015 234 A HA -0.015 4.308 4.320 0.004 0.000 0.219 234 A C 2.166 179.720 177.584 -0.050 0.000 1.163 234 A CA 1.525 53.545 52.037 -0.028 0.000 0.646 234 A CB -0.408 18.583 19.000 -0.014 0.000 0.806 234 A HN 0.328 nan 8.150 nan 0.000 0.448 235 A N -1.642 121.150 122.820 -0.046 0.000 2.206 235 A HA 0.396 4.718 4.320 0.004 0.000 0.211 235 A C 1.745 179.106 177.584 -0.373 0.000 1.158 235 A CA 1.210 53.196 52.037 -0.085 0.000 0.761 235 A CB -0.862 18.196 19.000 0.097 0.000 0.801 235 A HN 1.844 nan 8.150 nan 0.000 0.473 236 G N -1.445 107.163 108.800 -0.321 0.000 2.132 236 G HA2 -0.210 3.752 3.960 0.004 0.000 0.228 236 G HA3 -0.210 3.752 3.960 0.004 0.000 0.228 236 G C 0.214 174.833 174.900 -0.469 0.000 1.000 236 G CA 0.375 45.241 45.100 -0.389 0.000 0.693 236 G HN 0.660 nan 8.290 nan 0.000 0.515 237 H N -0.100 118.968 119.070 -0.004 0.000 2.512 237 H HA 0.238 4.795 4.556 0.002 0.000 0.276 237 H C 0.619 175.946 175.328 -0.002 0.000 1.126 237 H CA -0.191 55.852 56.048 -0.008 0.000 1.060 237 H CB 0.415 30.166 29.762 -0.018 0.000 1.646 237 H HN 0.532 nan 8.280 nan 0.000 0.571 238 D N 0.172 120.608 120.400 0.060 0.000 2.493 238 D HA 0.168 4.811 4.640 0.004 0.000 0.240 238 D C 1.531 177.862 176.300 0.052 0.000 1.142 238 D CA 1.904 55.934 54.000 0.049 0.000 0.872 238 D CB 0.440 41.254 40.800 0.023 0.000 1.173 238 D HN 0.539 nan 8.370 nan 0.000 0.467 239 G N 3.659 112.490 108.800 0.051 0.000 2.217 239 G HA2 -0.305 3.657 3.960 0.004 0.000 0.246 239 G HA3 -0.305 3.657 3.960 0.004 0.000 0.246 239 G C 1.015 175.945 174.900 0.049 0.000 0.990 239 G CA 0.463 45.591 45.100 0.047 0.000 0.627 239 G HN 0.567 nan 8.290 nan 0.000 0.522 240 K N -0.326 120.107 120.400 0.054 0.000 2.374 240 K HA 0.404 4.726 4.320 0.004 0.000 0.202 240 K C 0.119 176.724 176.600 0.008 0.000 1.040 240 K CA 0.076 56.387 56.287 0.040 0.000 1.085 240 K CB 0.950 33.477 32.500 0.045 0.000 0.873 240 K HN 0.333 nan 8.250 nan 0.000 0.539 241 I N 1.978 122.552 120.570 0.008 0.000 2.478 241 I HA 0.307 4.480 4.170 0.004 0.000 0.287 241 I C -0.223 175.877 176.117 -0.027 0.000 1.042 241 I CA -0.800 60.479 61.300 -0.035 0.000 1.067 241 I CB 1.516 39.504 38.000 -0.019 0.000 1.233 241 I HN -0.171 nan 8.210 nan 0.000 0.431 242 K N 5.603 125.953 120.400 -0.083 0.000 2.393 242 K HA 0.737 5.059 4.320 0.004 0.000 0.241 242 K C -0.529 176.020 176.600 -0.086 0.000 1.055 242 K CA -0.862 55.390 56.287 -0.058 0.000 0.951 242 K CB 2.188 34.655 32.500 -0.055 0.000 1.285 242 K HN 0.447 nan 8.250 nan 0.000 0.500 243 I N -0.051 120.508 120.570 -0.018 0.000 2.545 243 I HA 0.406 4.579 4.170 0.004 0.000 0.292 243 I C 0.080 176.241 176.117 0.074 0.000 1.040 243 I CA -0.845 60.468 61.300 0.021 0.000 1.068 243 I CB 2.355 40.400 38.000 0.074 0.000 1.251 243 I HN 0.562 nan 8.210 nan 0.000 0.424 244 G N 5.886 114.760 108.800 0.123 0.000 2.482 244 G HA2 0.783 4.745 3.960 0.004 0.000 0.317 244 G HA3 0.783 4.745 3.960 0.004 0.000 0.317 244 G C -1.161 173.757 174.900 0.029 0.000 1.241 244 G CA -0.528 44.677 45.100 0.175 0.000 0.967 244 G HN 0.392 nan 8.290 nan 0.000 0.482 245 L N 0.944 122.116 121.223 -0.085 0.000 2.334 245 L HA 0.500 4.842 4.340 0.004 0.000 0.273 245 L C -1.021 175.705 176.870 -0.239 0.000 1.013 245 L CA -1.001 53.690 54.840 -0.249 0.000 0.816 245 L CB 2.428 44.288 42.059 -0.333 0.000 1.278 245 L HN 0.401 nan 8.230 nan 0.000 0.431 246 D N 0.419 120.654 120.400 -0.275 0.000 2.454 246 D HA 0.238 4.881 4.640 0.004 0.000 0.247 246 D C 0.513 176.656 176.300 -0.262 0.000 1.129 246 D CA -0.497 53.370 54.000 -0.221 0.000 0.877 246 D CB 1.477 42.203 40.800 -0.123 0.000 1.082 246 D HN 0.496 nan 8.370 nan 0.000 0.537 247 C N 3.159 122.289 119.300 -0.284 0.000 2.411 247 C HA 0.107 4.570 4.460 0.004 0.000 0.279 247 C C 1.778 176.696 174.990 -0.121 0.000 1.288 247 C CA 0.637 59.542 59.018 -0.188 0.000 1.764 247 C CB -1.371 26.213 27.740 -0.259 0.000 1.974 247 C HN 0.907 nan 8.230 nan 0.000 0.498 248 A N 1.053 123.754 122.820 -0.198 0.000 2.640 248 A HA -0.235 4.087 4.320 0.004 0.000 0.300 248 A C 1.658 179.011 177.584 -0.384 0.000 1.499 248 A CA 1.009 52.919 52.037 -0.211 0.000 0.759 248 A CB -1.848 17.050 19.000 -0.170 0.000 1.048 248 A HN 1.122 nan 8.150 nan 0.000 0.450 249 S N -0.854 114.533 115.700 -0.520 0.000 2.442 249 S HA -0.129 4.344 4.470 0.004 0.000 0.236 249 S C 1.763 175.862 174.600 -0.834 0.000 1.007 249 S CA 1.583 59.165 58.200 -1.029 0.000 0.965 249 S CB -0.492 62.271 63.200 -0.728 0.000 0.773 249 S HN 1.080 nan 8.310 nan 0.000 0.504 250 S N 1.898 117.337 115.700 -0.435 0.000 2.400 250 S HA -0.084 4.389 4.470 0.004 0.000 0.232 250 S C 1.797 176.199 174.600 -0.330 0.000 1.025 250 S CA 1.239 59.266 58.200 -0.288 0.000 0.993 250 S CB -0.383 62.709 63.200 -0.181 0.000 0.808 250 S HN 0.584 nan 8.310 nan 0.000 0.478 251 E N 0.731 120.658 120.200 -0.455 0.000 2.338 251 E HA -0.073 4.279 4.350 0.004 0.000 0.197 251 E C 0.701 176.862 176.600 -0.732 0.000 1.007 251 E CA 0.692 56.803 56.400 -0.481 0.000 0.849 251 E CB -0.098 29.343 29.700 -0.431 0.000 0.774 251 E HN 0.847 nan 8.360 nan 0.000 0.506 252 F N -2.074 117.492 119.950 -0.640 0.000 2.835 252 F HA 0.363 4.892 4.527 0.003 0.000 0.342 252 F C -0.274 175.352 175.800 -0.291 0.000 1.202 252 F CA -1.354 56.277 58.000 -0.615 0.000 1.240 252 F CB -0.459 38.137 39.000 -0.673 0.000 1.005 252 F HN -0.290 nan 8.300 nan 0.000 0.507 253 F N 3.263 122.936 119.950 -0.462 0.000 2.411 253 F HA 0.678 5.207 4.527 0.004 0.000 0.355 253 F C -0.534 175.037 175.800 -0.381 0.000 1.117 253 F CA -0.645 57.036 58.000 -0.532 0.000 1.139 253 F CB 0.698 39.376 39.000 -0.536 0.000 1.120 253 F HN 0.004 nan 8.300 nan 0.000 0.493 254 K N 4.015 123.883 120.400 -0.886 0.000 2.513 254 K HA 0.498 4.820 4.320 0.004 0.000 0.251 254 K C -0.263 175.987 176.600 -0.583 0.000 0.939 254 K CA 0.032 55.944 56.287 -0.625 0.000 0.793 254 K CB 1.676 33.908 32.500 -0.448 0.000 1.241 254 K HN 0.703 nan 8.250 nan 0.000 0.431 255 D N 1.469 121.606 120.400 -0.438 0.000 2.699 255 D HA -0.099 4.544 4.640 0.004 0.000 0.239 255 D C 0.855 176.982 176.300 -0.288 0.000 1.136 255 D CA 1.444 55.314 54.000 -0.217 0.000 0.668 255 D CB -2.081 38.722 40.800 0.005 0.000 1.060 255 D HN 1.210 nan 8.370 nan 0.000 0.429 256 G N -1.448 107.007 108.800 -0.575 0.000 2.189 256 G HA2 -0.219 3.743 3.960 0.004 0.000 0.267 256 G HA3 -0.219 3.743 3.960 0.004 0.000 0.267 256 G C 0.469 175.153 174.900 -0.361 0.000 0.975 256 G CA 1.484 46.370 45.100 -0.356 0.000 0.644 256 G HN 1.319 nan 8.290 nan 0.000 0.537 257 K N -1.528 118.511 120.400 -0.601 0.000 2.409 257 K HA 0.674 4.997 4.320 0.004 0.000 0.252 257 K C -1.345 174.963 176.600 -0.486 0.000 1.036 257 K CA -1.059 55.075 56.287 -0.256 0.000 0.871 257 K CB 1.424 33.993 32.500 0.115 0.000 1.374 257 K HN 0.040 nan 8.250 nan 0.000 0.459 258 Y N 0.608 120.959 120.300 0.085 0.000 2.345 258 Y HA 0.147 4.701 4.550 0.006 0.000 0.331 258 Y C -0.585 175.305 175.900 -0.016 0.000 0.959 258 Y CA -0.854 57.341 58.100 0.159 0.000 1.204 258 Y CB 1.318 39.963 38.460 0.308 0.000 1.135 258 Y HN 0.471 nan 8.280 nan 0.000 0.477 259 D N 4.305 124.621 120.400 -0.140 0.000 2.441 259 D HA 0.161 4.803 4.640 0.004 0.000 0.221 259 D C 0.369 176.510 176.300 -0.265 0.000 1.156 259 D CA 0.039 53.709 54.000 -0.550 0.000 0.896 259 D CB 0.719 40.822 40.800 -1.162 0.000 1.028 259 D HN 0.663 nan 8.370 nan 0.000 0.509 260 L N 2.372 123.464 121.223 -0.218 0.000 2.675 260 L HA 0.046 4.388 4.340 0.004 0.000 0.238 260 L C 0.710 177.501 176.870 -0.133 0.000 1.155 260 L CA 0.450 55.098 54.840 -0.321 0.000 0.881 260 L CB 0.027 41.946 42.059 -0.233 0.000 1.008 260 L HN 0.277 nan 8.230 nan 0.000 0.443 261 D N -0.933 119.450 120.400 -0.028 0.000 2.891 261 D HA 0.013 4.655 4.640 0.004 0.000 0.332 261 D C 1.199 177.504 176.300 0.008 0.000 1.369 261 D CA -0.463 53.536 54.000 -0.002 0.000 0.827 261 D CB 0.150 40.986 40.800 0.060 0.000 1.141 261 D HN 0.231 nan 8.370 nan 0.000 0.464 262 F N -0.018 119.865 119.950 -0.111 0.000 2.604 262 F HA 0.207 4.736 4.527 0.003 0.000 0.298 262 F C 1.243 177.034 175.800 -0.016 0.000 1.131 262 F CA 0.542 58.497 58.000 -0.075 0.000 1.457 262 F CB 0.016 38.985 39.000 -0.052 0.000 1.095 262 F HN -0.127 nan 8.300 nan 0.000 0.574 263 K N 0.450 120.455 120.400 -0.657 0.000 2.404 263 K HA 0.017 4.339 4.320 0.004 0.000 0.194 263 K C 0.050 176.525 176.600 -0.207 0.000 1.023 263 K CA -0.101 55.876 56.287 -0.517 0.000 1.094 263 K CB -0.248 31.874 32.500 -0.630 0.000 0.841 263 K HN 0.135 nan 8.250 nan 0.000 0.523 264 N N 1.555 120.186 118.700 -0.115 0.000 2.426 264 N HA 0.107 4.850 4.740 0.004 0.000 0.257 264 N C -2.234 173.293 175.510 0.028 0.000 1.002 264 N CA -2.294 50.737 53.050 -0.031 0.000 0.942 264 N CB 1.519 40.002 38.487 -0.007 0.000 1.112 264 N HN -0.213 nan 8.380 nan 0.000 0.499 265 P HA 0.008 nan 4.420 nan 0.000 0.225 265 P C -0.065 177.279 177.300 0.073 0.000 1.148 265 P CA 0.909 64.041 63.100 0.053 0.000 0.779 265 P CB 0.339 32.059 31.700 0.033 0.000 0.780 266 N N -1.343 117.393 118.700 0.060 0.000 2.251 266 N HA 0.035 4.777 4.740 0.004 0.000 0.217 266 N C 0.008 175.567 175.510 0.080 0.000 1.124 266 N CA 0.109 53.193 53.050 0.056 0.000 0.843 266 N CB -0.281 38.223 38.487 0.029 0.000 1.024 266 N HN -0.027 nan 8.380 nan 0.000 0.501 267 S N 1.289 117.078 115.700 0.148 0.000 2.593 267 S HA -0.146 4.326 4.470 0.004 0.000 0.300 267 S C 0.072 174.777 174.600 0.175 0.000 1.267 267 S CA -0.233 58.108 58.200 0.236 0.000 1.065 267 S CB 0.191 63.656 63.200 0.442 0.000 0.807 267 S HN 0.188 nan 8.310 nan 0.000 0.499 268 D N 4.199 124.659 120.400 0.099 0.000 2.349 268 D HA 0.226 4.868 4.640 0.004 0.000 0.266 268 D C 1.200 177.325 176.300 -0.293 0.000 1.293 268 D CA 0.353 54.319 54.000 -0.058 0.000 0.926 268 D CB 0.740 41.531 40.800 -0.015 0.000 1.090 268 D HN 0.688 nan 8.370 nan 0.000 0.502 269 K N 2.136 122.140 120.400 -0.660 0.000 2.209 269 K HA -0.148 4.175 4.320 0.004 0.000 0.204 269 K C 1.964 178.106 176.600 -0.763 0.000 1.048 269 K CA 1.654 57.084 56.287 -1.428 0.000 0.940 269 K CB -0.872 30.903 32.500 -1.210 0.000 0.729 269 K HN 0.587 nan 8.250 nan 0.000 0.451 270 S N 0.213 115.692 115.700 -0.369 0.000 2.481 270 S HA -0.050 4.422 4.470 0.004 0.000 0.231 270 S C 1.624 176.183 174.600 -0.067 0.000 0.996 270 S CA 0.836 58.931 58.200 -0.175 0.000 0.942 270 S CB 0.126 63.258 63.200 -0.113 0.000 0.768 270 S HN 0.451 nan 8.310 nan 0.000 0.520 271 K N 0.058 120.439 120.400 -0.032 0.000 2.374 271 K HA 0.195 4.518 4.320 0.004 0.000 0.196 271 K C -0.354 176.417 176.600 0.286 0.000 1.023 271 K CA -0.270 56.083 56.287 0.109 0.000 1.103 271 K CB -0.140 32.428 32.500 0.113 0.000 0.848 271 K HN 0.448 nan 8.250 nan 0.000 0.528 272 W N 1.838 123.156 121.300 0.030 0.000 2.170 272 W HA 0.149 4.811 4.660 0.004 0.000 0.342 272 W C 0.632 177.196 176.519 0.074 0.000 1.294 272 W CA -0.671 56.706 57.345 0.054 0.000 1.246 272 W CB -0.192 29.288 29.460 0.034 0.000 1.156 272 W HN -0.162 nan 8.180 nan 0.000 0.572 273 L N 2.698 124.127 121.223 0.342 0.000 2.325 273 L HA 0.448 4.791 4.340 0.004 0.000 0.278 273 L C 0.955 178.022 176.870 0.328 0.000 1.023 273 L CA -1.001 53.996 54.840 0.261 0.000 0.811 273 L CB 1.296 43.459 42.059 0.173 0.000 1.249 273 L HN 0.414 nan 8.230 nan 0.000 0.431 274 T N -1.370 113.338 114.554 0.256 0.000 2.816 274 T HA 0.230 4.582 4.350 0.004 0.000 0.282 274 T C 1.393 176.306 174.700 0.354 0.000 0.993 274 T CA -0.054 62.218 62.100 0.287 0.000 0.994 274 T CB 1.491 70.469 68.868 0.182 0.000 1.025 274 T HN 0.714 nan 8.240 nan 0.000 0.529 275 G N 1.504 110.556 108.800 0.419 0.000 2.599 275 G HA2 -0.179 3.783 3.960 0.004 0.000 0.219 275 G HA3 -0.179 3.783 3.960 0.004 0.000 0.219 275 G C -0.860 174.151 174.900 0.185 0.000 1.193 275 G CA 1.050 46.344 45.100 0.323 0.000 0.778 275 G HN 0.688 nan 8.290 nan 0.000 0.589 276 P HA -0.050 nan 4.420 nan 0.000 0.218 276 P C 1.816 179.195 177.300 0.131 0.000 1.148 276 P CA 1.326 64.507 63.100 0.135 0.000 0.822 276 P CB -0.018 31.741 31.700 0.098 0.000 0.784 277 Q N -1.077 118.789 119.800 0.110 0.000 2.079 277 Q HA -0.136 4.206 4.340 0.004 0.000 0.200 277 Q C 1.941 177.930 176.000 -0.018 0.000 0.974 277 Q CA 0.934 56.778 55.803 0.069 0.000 0.840 277 Q CB -0.640 28.150 28.738 0.086 0.000 0.898 277 Q HN 0.104 nan 8.270 nan 0.000 0.430 278 L N 0.191 121.367 121.223 -0.079 0.000 2.093 278 L HA -0.074 4.268 4.340 0.004 0.000 0.208 278 L C 2.024 178.533 176.870 -0.601 0.000 1.085 278 L CA 1.974 56.563 54.840 -0.417 0.000 0.755 278 L CB -0.749 40.985 42.059 -0.542 0.000 0.904 278 L HN 0.172 nan 8.230 nan 0.000 0.435 279 A N -0.954 121.795 122.820 -0.118 0.000 1.898 279 A HA -0.197 4.126 4.320 0.004 0.000 0.216 279 A C 1.977 179.715 177.584 0.256 0.000 1.181 279 A CA 1.726 53.853 52.037 0.149 0.000 0.620 279 A CB -0.751 18.522 19.000 0.455 0.000 0.819 279 A HN 0.464 nan 8.150 nan 0.000 0.442 280 D N -0.277 120.240 120.400 0.197 0.000 2.144 280 D HA -0.139 4.504 4.640 0.004 0.000 0.199 280 D C 1.852 178.227 176.300 0.125 0.000 0.984 280 D CA 0.974 55.096 54.000 0.202 0.000 0.834 280 D CB -0.313 40.563 40.800 0.127 0.000 0.955 280 D HN 0.442 nan 8.370 nan 0.000 0.465 281 L N -0.383 120.818 121.223 -0.036 0.000 2.056 281 L HA -0.233 4.110 4.340 0.004 0.000 0.207 281 L C 2.066 178.949 176.870 0.022 0.000 1.078 281 L CA 1.260 56.058 54.840 -0.071 0.000 0.749 281 L CB -0.183 41.734 42.059 -0.235 0.000 0.901 281 L HN 0.030 nan 8.230 nan 0.000 0.433 282 Y N -0.473 119.821 120.300 -0.011 0.000 2.114 282 Y HA -0.274 4.278 4.550 0.002 0.000 0.284 282 Y C 2.851 178.805 175.900 0.091 0.000 1.143 282 Y CA 1.265 59.349 58.100 -0.027 0.000 1.135 282 Y CB -1.264 37.080 38.460 -0.194 0.000 0.980 282 Y HN 0.279 nan 8.280 nan 0.000 0.499 283 H N -1.006 118.291 119.070 0.378 0.000 2.390 283 H HA -0.172 4.385 4.556 0.002 0.000 0.298 283 H C 2.523 177.951 175.328 0.166 0.000 1.106 283 H CA 1.611 57.809 56.048 0.250 0.000 1.297 283 H CB -0.484 29.400 29.762 0.203 0.000 1.375 283 H HN 0.296 nan 8.280 nan 0.000 0.509 284 S N 0.208 116.066 115.700 0.263 0.000 2.353 284 S HA -0.102 4.371 4.470 0.004 0.000 0.222 284 S C 2.395 177.109 174.600 0.190 0.000 1.035 284 S CA 0.968 59.277 58.200 0.181 0.000 1.025 284 S CB -0.329 62.955 63.200 0.141 0.000 0.902 284 S HN 0.294 nan 8.310 nan 0.000 0.440 285 L N 0.670 122.041 121.223 0.245 0.000 2.083 285 L HA -0.123 4.219 4.340 0.004 0.000 0.209 285 L C 2.733 179.787 176.870 0.308 0.000 1.083 285 L CA 1.462 56.510 54.840 0.346 0.000 0.752 285 L CB -0.556 41.692 42.059 0.314 0.000 0.899 285 L HN 0.409 nan 8.230 nan 0.000 0.433 286 M N 0.102 119.837 119.600 0.225 0.000 2.229 286 M HA -0.177 4.306 4.480 0.004 0.000 0.264 286 M C 2.241 178.618 176.300 0.128 0.000 1.063 286 M CA 1.617 57.018 55.300 0.169 0.000 1.114 286 M CB -0.295 32.392 32.600 0.144 0.000 1.387 286 M HN 0.282 nan 8.290 nan 0.000 0.420 287 K N 0.011 120.479 120.400 0.114 0.000 2.243 287 K HA 0.041 4.364 4.320 0.004 0.000 0.201 287 K C 2.111 178.704 176.600 -0.013 0.000 1.051 287 K CA 1.165 57.484 56.287 0.054 0.000 0.970 287 K CB -0.304 32.227 32.500 0.052 0.000 0.755 287 K HN 0.274 nan 8.250 nan 0.000 0.465 288 R N 0.905 121.369 120.500 -0.060 0.000 2.223 288 R HA 0.181 4.523 4.340 0.004 0.000 0.198 288 R C -0.145 175.828 176.300 -0.544 0.000 0.984 288 R CA 0.620 56.525 56.100 -0.325 0.000 1.018 288 R CB -0.576 29.446 30.300 -0.464 0.000 0.945 288 R HN 0.277 nan 8.270 nan 0.000 0.479 289 Y N -0.802 119.535 120.300 0.061 0.000 2.570 289 Y HA 0.477 5.034 4.550 0.011 0.000 0.345 289 Y C -2.026 173.908 175.900 0.056 0.000 1.014 289 Y CA -3.107 55.029 58.100 0.060 0.000 1.063 289 Y CB 2.438 40.943 38.460 0.075 0.000 1.272 289 Y HN -0.109 nan 8.280 nan 0.000 0.477 290 P HA 0.191 nan 4.420 nan 0.000 0.225 290 P C -0.596 176.779 177.300 0.124 0.000 1.768 290 P CA 0.510 63.688 63.100 0.130 0.000 0.943 290 P CB -0.555 31.206 31.700 0.101 0.000 1.936 291 I N 1.510 122.164 120.570 0.140 0.000 2.352 291 I HA 0.031 4.204 4.170 0.004 0.000 0.290 291 I C 1.691 177.871 176.117 0.106 0.000 1.036 291 I CA -0.379 60.991 61.300 0.117 0.000 1.336 291 I CB 1.704 39.776 38.000 0.119 0.000 1.407 291 I HN -0.028 nan 8.210 nan 0.000 0.497 292 V N 1.529 121.518 119.914 0.126 0.000 3.528 292 V HA 0.327 4.449 4.120 0.004 0.000 0.294 292 V C 0.413 176.636 176.094 0.215 0.000 1.404 292 V CA 0.023 62.435 62.300 0.187 0.000 1.065 292 V CB 0.423 32.408 31.823 0.270 0.000 0.904 292 V HN 0.651 nan 8.190 nan 0.000 0.435 293 S N -0.025 115.760 115.700 0.142 0.000 2.562 293 S HA 0.760 5.232 4.470 0.004 0.000 0.274 293 S C -1.328 173.262 174.600 -0.016 0.000 1.160 293 S CA -0.500 57.749 58.200 0.082 0.000 0.933 293 S CB 1.561 64.814 63.200 0.089 0.000 1.100 293 S HN 0.350 nan 8.310 nan 0.000 0.468 294 I N 3.351 123.875 120.570 -0.076 0.000 2.498 294 I HA 0.476 4.648 4.170 0.004 0.000 0.290 294 I C -0.274 175.725 176.117 -0.198 0.000 1.032 294 I CA -0.554 60.631 61.300 -0.192 0.000 1.073 294 I CB 2.047 39.864 38.000 -0.303 0.000 1.251 294 I HN 0.629 nan 8.210 nan 0.000 0.426 295 E N 5.391 125.453 120.200 -0.229 0.000 2.195 295 E HA 0.200 4.553 4.350 0.004 0.000 0.271 295 E C -0.877 175.586 176.600 -0.229 0.000 0.923 295 E CA -0.467 55.839 56.400 -0.156 0.000 0.790 295 E CB 1.139 30.772 29.700 -0.112 0.000 1.155 295 E HN 0.543 nan 8.360 nan 0.000 0.402 296 D N 3.807 124.158 120.400 -0.082 0.000 2.704 296 D HA -0.148 4.494 4.640 0.004 0.000 0.232 296 D C -1.766 174.172 176.300 -0.604 0.000 1.183 296 D CA 0.560 54.476 54.000 -0.140 0.000 0.647 296 D CB -0.446 40.320 40.800 -0.057 0.000 1.013 296 D HN 0.461 nan 8.370 nan 0.000 0.415 297 P HA -0.133 nan 4.420 nan 0.000 0.220 297 P C 0.425 176.723 177.300 -1.671 0.000 1.148 297 P CA 1.080 63.344 63.100 -1.393 0.000 0.803 297 P CB 0.235 30.940 31.700 -1.657 0.000 0.782 298 F N -0.611 118.681 119.950 -1.096 0.000 2.631 298 F HA 0.631 5.160 4.527 0.003 0.000 0.328 298 F C 0.841 176.473 175.800 -0.281 0.000 1.067 298 F CA -1.540 55.994 58.000 -0.776 0.000 0.969 298 F CB 0.301 38.772 39.000 -0.881 0.000 1.332 298 F HN -0.201 nan 8.300 nan 0.000 0.490 299 A N 0.187 123.039 122.820 0.053 0.000 2.327 299 A HA 0.261 4.584 4.320 0.004 0.000 0.255 299 A C 1.197 178.758 177.584 -0.039 0.000 1.099 299 A CA -0.165 51.764 52.037 -0.180 0.000 0.801 299 A CB -0.000 18.471 19.000 -0.882 0.000 1.062 299 A HN 0.916 nan 8.150 nan 0.000 0.496 300 E N -0.250 119.861 120.200 -0.148 0.000 2.338 300 E HA -0.140 4.212 4.350 0.004 0.000 0.197 300 E C -0.552 175.820 176.600 -0.379 0.000 1.007 300 E CA 1.379 57.668 56.400 -0.185 0.000 0.849 300 E CB -0.015 29.648 29.700 -0.061 0.000 0.774 300 E HN 0.646 nan 8.360 nan 0.000 0.506 301 D N 0.710 120.906 120.400 -0.339 0.000 2.556 301 D HA 0.008 4.651 4.640 0.004 0.000 0.237 301 D C -0.415 175.712 176.300 -0.288 0.000 1.296 301 D CA -0.102 53.669 54.000 -0.381 0.000 0.807 301 D CB 0.340 41.151 40.800 0.020 0.000 1.084 301 D HN -0.004 nan 8.370 nan 0.000 0.510 302 D N 0.109 120.354 120.400 -0.257 0.000 2.801 302 D HA 0.018 4.660 4.640 0.004 0.000 0.232 302 D C 0.934 177.339 176.300 0.176 0.000 1.128 302 D CA -0.280 53.701 54.000 -0.032 0.000 1.003 302 D CB -0.356 40.392 40.800 -0.086 0.000 1.110 302 D HN 0.151 nan 8.370 nan 0.000 0.477 303 W N 0.916 122.307 121.300 0.151 0.000 2.355 303 W HA -0.137 4.525 4.660 0.004 0.000 0.309 303 W C 2.628 179.250 176.519 0.172 0.000 1.206 303 W CA 1.476 58.898 57.345 0.129 0.000 1.284 303 W CB -0.456 29.017 29.460 0.021 0.000 1.145 303 W HN 0.345 nan 8.180 nan 0.000 0.502 304 E N 0.613 121.025 120.200 0.353 0.000 2.118 304 E HA -0.168 4.185 4.350 0.004 0.000 0.195 304 E C 1.899 178.597 176.600 0.163 0.000 0.992 304 E CA 2.071 58.608 56.400 0.230 0.000 0.804 304 E CB -1.124 28.666 29.700 0.150 0.000 0.741 304 E HN 0.348 nan 8.360 nan 0.000 0.458 305 A N -0.447 122.400 122.820 0.044 0.000 1.897 305 A HA 0.059 4.382 4.320 0.004 0.000 0.215 305 A C 2.177 179.499 177.584 -0.436 0.000 1.181 305 A CA 1.374 53.204 52.037 -0.345 0.000 0.620 305 A CB -0.735 17.874 19.000 -0.652 0.000 0.821 305 A HN 0.676 nan 8.150 nan 0.000 0.443 306 W N 0.694 121.882 121.300 -0.187 0.000 2.315 306 W HA -0.182 4.481 4.660 0.005 0.000 0.323 306 W C 2.904 179.561 176.519 0.231 0.000 1.233 306 W CA 1.994 59.408 57.345 0.114 0.000 1.267 306 W CB -0.813 28.730 29.460 0.140 0.000 1.160 306 W HN 0.255 nan 8.180 nan 0.000 0.474 307 S N -1.582 114.400 115.700 0.470 0.000 2.359 307 S HA -0.292 4.180 4.470 0.004 0.000 0.224 307 S C 1.695 176.504 174.600 0.348 0.000 1.035 307 S CA 1.600 60.028 58.200 0.379 0.000 1.018 307 S CB -0.854 62.527 63.200 0.301 0.000 0.876 307 S HN 0.367 nan 8.310 nan 0.000 0.448 308 H N -0.515 118.678 119.070 0.205 0.000 2.353 308 H HA -0.079 4.480 4.556 0.005 0.000 0.300 308 H C 2.078 177.546 175.328 0.234 0.000 1.090 308 H CA 1.560 57.710 56.048 0.169 0.000 1.327 308 H CB -0.258 29.562 29.762 0.096 0.000 1.383 308 H HN 0.450 nan 8.280 nan 0.000 0.508 309 F N 0.436 120.439 119.950 0.089 0.000 2.186 309 F HA -0.156 4.374 4.527 0.004 0.000 0.299 309 F C 2.301 178.187 175.800 0.143 0.000 1.090 309 F CA 0.972 59.048 58.000 0.127 0.000 1.307 309 F CB -0.791 38.337 39.000 0.213 0.000 1.019 309 F HN 0.070 nan 8.300 nan 0.000 0.489 310 F N 1.530 121.546 119.950 0.110 0.000 2.161 310 F HA -0.184 4.348 4.527 0.008 0.000 0.300 310 F C 2.233 177.990 175.800 -0.072 0.000 1.089 310 F CA 1.831 59.834 58.000 0.004 0.000 1.282 310 F CB -0.571 38.515 39.000 0.142 0.000 1.010 310 F HN -0.146 nan 8.300 nan 0.000 0.485 311 K N -0.900 119.516 120.400 0.026 0.000 2.189 311 K HA -0.211 4.111 4.320 0.004 0.000 0.207 311 K C 1.240 177.707 176.600 -0.222 0.000 1.046 311 K CA 1.923 58.158 56.287 -0.087 0.000 0.928 311 K CB -0.536 31.923 32.500 -0.069 0.000 0.720 311 K HN 0.477 nan 8.250 nan 0.000 0.458 312 T N -4.242 110.148 114.554 -0.273 0.000 3.231 312 T HA 0.458 4.811 4.350 0.004 0.000 0.292 312 T C 1.157 175.704 174.700 -0.255 0.000 1.001 312 T CA 0.003 61.964 62.100 -0.231 0.000 0.920 312 T CB 0.937 69.701 68.868 -0.175 0.000 1.140 312 T HN 0.083 nan 8.240 nan 0.000 0.525 313 A N 1.954 124.483 122.820 -0.484 0.000 1.840 313 A HA 0.532 4.855 4.320 0.004 0.000 0.214 313 A C 2.322 179.710 177.584 -0.327 0.000 1.198 313 A CA 1.238 52.946 52.037 -0.548 0.000 0.608 313 A CB -1.333 17.222 19.000 -0.741 0.000 0.839 313 A HN 1.561 nan 8.150 nan 0.000 0.443 314 G N -1.076 107.517 108.800 -0.345 0.000 2.148 314 G HA2 -0.236 3.727 3.960 0.004 0.000 0.254 314 G HA3 -0.236 3.727 3.960 0.004 0.000 0.254 314 G C 0.266 175.062 174.900 -0.172 0.000 0.981 314 G CA 0.817 45.783 45.100 -0.222 0.000 0.670 314 G HN 1.625 nan 8.290 nan 0.000 0.528 315 I N -4.229 116.225 120.570 -0.193 0.000 3.279 315 I HA 0.723 4.895 4.170 0.004 0.000 0.315 315 I C -0.062 175.959 176.117 -0.160 0.000 1.187 315 I CA -1.544 59.676 61.300 -0.134 0.000 0.953 315 I CB 1.540 39.511 38.000 -0.048 0.000 1.279 315 I HN 0.061 nan 8.210 nan 0.000 0.465 316 Q N 2.198 121.919 119.800 -0.132 0.000 2.311 316 Q HA 0.308 4.651 4.340 0.004 0.000 0.272 316 Q C -1.404 174.587 176.000 -0.016 0.000 1.012 316 Q CA -0.099 55.633 55.803 -0.118 0.000 0.891 316 Q CB 0.791 29.533 28.738 0.007 0.000 1.201 316 Q HN 0.506 nan 8.270 nan 0.000 0.391 317 I N 5.395 125.981 120.570 0.027 0.000 2.382 317 I HA 0.265 4.438 4.170 0.004 0.000 0.286 317 I C -0.599 175.531 176.117 0.021 0.000 1.002 317 I CA -0.678 60.672 61.300 0.084 0.000 1.135 317 I CB 1.469 39.640 38.000 0.285 0.000 1.288 317 I HN 0.435 nan 8.210 nan 0.000 0.448 318 V N 5.577 125.505 119.914 0.023 0.000 2.394 318 V HA 0.584 4.706 4.120 0.004 0.000 0.282 318 V C 0.645 176.809 176.094 0.117 0.000 1.031 318 V CA -0.773 61.521 62.300 -0.010 0.000 0.881 318 V CB 1.514 33.307 31.823 -0.050 0.000 0.982 318 V HN 0.835 nan 8.190 nan 0.000 0.451 319 A N 2.982 125.808 122.820 0.010 0.000 2.309 319 A HA 0.556 4.879 4.320 0.004 0.000 0.290 319 A C 0.344 177.933 177.584 0.008 0.000 1.206 319 A CA -0.159 51.864 52.037 -0.023 0.000 0.850 319 A CB 0.592 19.495 19.000 -0.162 0.000 1.118 319 A HN 0.913 nan 8.150 nan 0.000 0.523 320 D N 2.804 123.220 120.400 0.026 0.000 3.203 320 D HA 0.182 4.825 4.640 0.004 0.000 0.249 320 D C 1.823 178.114 176.300 -0.015 0.000 1.522 320 D CA 1.087 55.093 54.000 0.010 0.000 1.248 320 D CB -0.090 40.722 40.800 0.020 0.000 1.126 320 D HN 0.408 nan 8.370 nan 0.000 0.326 321 A N 0.490 123.303 122.820 -0.011 0.000 2.014 321 A HA 0.035 4.358 4.320 0.004 0.000 0.218 321 A C 2.209 179.747 177.584 -0.075 0.000 1.163 321 A CA 1.169 53.191 52.037 -0.025 0.000 0.652 321 A CB -0.779 18.204 19.000 -0.028 0.000 0.808 321 A HN 0.374 nan 8.150 nan 0.000 0.449 322 L N 0.349 121.460 121.223 -0.187 0.000 2.083 322 L HA -0.132 4.210 4.340 0.004 0.000 0.209 322 L C 2.375 179.054 176.870 -0.318 0.000 1.083 322 L CA 2.853 57.410 54.840 -0.471 0.000 0.752 322 L CB -0.382 41.060 42.059 -1.029 0.000 0.899 322 L HN 0.514 nan 8.230 nan 0.000 0.433 323 T N -4.453 110.000 114.554 -0.168 0.000 2.969 323 T HA 0.148 4.501 4.350 0.004 0.000 0.250 323 T C 0.872 175.552 174.700 -0.033 0.000 1.021 323 T CA 0.373 62.434 62.100 -0.064 0.000 1.003 323 T CB -0.469 68.399 68.868 0.001 0.000 1.040 323 T HN 0.543 nan 8.240 nan 0.000 0.492 324 V N 0.748 120.649 119.914 -0.021 0.000 5.359 324 V HA -0.265 3.857 4.120 0.004 0.000 0.278 324 V C 0.461 176.553 176.094 -0.002 0.000 0.622 324 V CA 0.756 63.057 62.300 0.002 0.000 0.649 324 V CB -3.581 28.262 31.823 0.033 0.000 0.408 324 V HN 0.726 nan 8.190 nan 0.000 0.918 325 T N -1.231 113.320 114.554 -0.005 0.000 3.935 325 T HA -0.273 4.080 4.350 0.004 0.000 0.346 325 T C 0.267 174.952 174.700 -0.025 0.000 0.758 325 T CA 1.623 63.716 62.100 -0.011 0.000 1.874 325 T CB -1.476 67.391 68.868 -0.002 0.000 1.875 325 T HN 1.355 nan 8.240 nan 0.000 0.802 326 N N 0.495 119.175 118.700 -0.033 0.000 2.479 326 N HA 0.327 5.070 4.740 0.004 0.000 0.261 326 N C -1.891 173.579 175.510 -0.067 0.000 0.979 326 N CA -2.385 50.640 53.050 -0.042 0.000 0.930 326 N CB 2.183 40.651 38.487 -0.032 0.000 1.172 326 N HN -0.108 nan 8.380 nan 0.000 0.499 327 P HA -0.189 nan 4.420 nan 0.000 0.217 327 P C 1.267 178.499 177.300 -0.113 0.000 1.151 327 P CA 2.317 65.354 63.100 -0.105 0.000 0.849 327 P CB 0.385 32.033 31.700 -0.087 0.000 0.787 328 K N 0.335 120.681 120.400 -0.090 0.000 2.057 328 K HA -0.159 4.163 4.320 0.004 0.000 0.207 328 K C 2.129 178.666 176.600 -0.105 0.000 1.049 328 K CA 1.676 57.905 56.287 -0.096 0.000 0.931 328 K CB -1.392 31.062 32.500 -0.077 0.000 0.714 328 K HN 0.187 nan 8.250 nan 0.000 0.440 329 R N -0.608 119.844 120.500 -0.081 0.000 2.119 329 R HA 0.205 4.548 4.340 0.004 0.000 0.222 329 R C 2.451 178.729 176.300 -0.035 0.000 1.088 329 R CA 1.086 57.162 56.100 -0.040 0.000 0.984 329 R CB -0.398 29.888 30.300 -0.023 0.000 0.884 329 R HN 0.442 nan 8.270 nan 0.000 0.447 330 I N 0.959 121.467 120.570 -0.104 0.000 2.208 330 I HA -0.288 3.884 4.170 0.004 0.000 0.245 330 I C 2.647 178.586 176.117 -0.295 0.000 1.097 330 I CA 1.351 62.522 61.300 -0.216 0.000 1.363 330 I CB -0.434 37.394 38.000 -0.287 0.000 1.051 330 I HN 0.150 nan 8.210 nan 0.000 0.413 331 A N 0.473 123.149 122.820 -0.239 0.000 1.892 331 A HA -0.255 4.068 4.320 0.004 0.000 0.218 331 A C 2.404 179.854 177.584 -0.223 0.000 1.188 331 A CA 2.729 54.629 52.037 -0.230 0.000 0.631 331 A CB -1.250 17.642 19.000 -0.180 0.000 0.822 331 A HN 0.422 nan 8.150 nan 0.000 0.447 332 T N 0.305 114.722 114.554 -0.229 0.000 2.708 332 T HA -0.025 4.327 4.350 0.004 0.000 0.266 332 T C 2.238 176.747 174.700 -0.318 0.000 1.037 332 T CA 1.750 63.639 62.100 -0.352 0.000 1.146 332 T CB -0.553 68.011 68.868 -0.507 0.000 0.865 332 T HN 0.629 nan 8.240 nan 0.000 0.435 333 A N 0.968 123.739 122.820 -0.080 0.000 1.933 333 A HA -0.026 4.297 4.320 0.004 0.000 0.218 333 A C 2.296 179.965 177.584 0.141 0.000 1.175 333 A CA 1.224 53.378 52.037 0.195 0.000 0.628 333 A CB -0.809 18.428 19.000 0.396 0.000 0.814 333 A HN 0.527 nan 8.150 nan 0.000 0.444 334 I N -0.309 120.211 120.570 -0.084 0.000 2.179 334 I HA -0.266 3.906 4.170 0.004 0.000 0.242 334 I C 2.616 178.705 176.117 -0.047 0.000 1.088 334 I CA 1.723 62.961 61.300 -0.103 0.000 1.357 334 I CB -0.374 37.401 38.000 -0.375 0.000 1.051 334 I HN 0.563 nan 8.210 nan 0.000 0.409 335 E N 2.118 122.252 120.200 -0.109 0.000 2.097 335 E HA -0.295 4.058 4.350 0.004 0.000 0.196 335 E C 1.844 178.404 176.600 -0.067 0.000 1.000 335 E CA 1.685 58.025 56.400 -0.100 0.000 0.804 335 E CB -0.083 29.528 29.700 -0.149 0.000 0.740 335 E HN 0.471 nan 8.360 nan 0.000 0.454 336 K N 0.262 120.616 120.400 -0.077 0.000 2.487 336 K HA 0.029 4.352 4.320 0.004 0.000 0.192 336 K C 0.085 176.720 176.600 0.059 0.000 1.027 336 K CA 0.181 56.457 56.287 -0.018 0.000 1.054 336 K CB 0.126 32.602 32.500 -0.041 0.000 0.824 336 K HN 0.081 nan 8.250 nan 0.000 0.510 337 K N -0.481 119.939 120.400 0.034 0.000 3.257 337 K HA -0.238 4.085 4.320 0.004 0.000 0.270 337 K C 0.481 176.977 176.600 -0.174 0.000 0.984 337 K CA 0.210 56.456 56.287 -0.067 0.000 0.739 337 K CB -1.313 31.216 32.500 0.048 0.000 1.351 337 K HN 0.337 nan 8.250 nan 0.000 0.463 338 A N -0.173 122.635 122.820 -0.020 0.000 2.081 338 A HA 0.466 4.789 4.320 0.004 0.000 0.214 338 A C 0.807 178.438 177.584 0.078 0.000 1.158 338 A CA 1.310 53.443 52.037 0.160 0.000 0.724 338 A CB 0.300 19.447 19.000 0.244 0.000 0.826 338 A HN 0.685 nan 8.150 nan 0.000 0.463 339 A N -0.740 121.857 122.820 -0.371 0.000 2.536 339 A HA 0.562 4.884 4.320 0.004 0.000 0.293 339 A C -1.268 175.675 177.584 -1.068 0.000 1.119 339 A CA 0.256 52.007 52.037 -0.476 0.000 0.654 339 A CB 0.354 19.142 19.000 -0.355 0.000 1.291 339 A HN 0.300 nan 8.150 nan 0.000 0.439 340 D N -1.419 118.403 120.400 -0.963 0.000 2.651 340 D HA 0.534 5.176 4.640 0.004 0.000 0.280 340 D C -0.262 175.482 176.300 -0.928 0.000 1.496 340 D CA 0.781 54.042 54.000 -1.232 0.000 0.792 340 D CB 0.338 41.065 40.800 -0.122 0.000 1.144 340 D HN 1.324 nan 8.370 nan 0.000 0.470 341 A N 0.123 122.372 122.820 -0.953 0.000 2.574 341 A HA 0.620 4.943 4.320 0.004 0.000 0.297 341 A C -1.901 175.584 177.584 -0.166 0.000 1.062 341 A CA -0.927 50.921 52.037 -0.315 0.000 0.686 341 A CB 1.526 20.488 19.000 -0.063 0.000 1.285 341 A HN 0.184 nan 8.150 nan 0.000 0.403 342 L N 1.588 122.907 121.223 0.160 0.000 2.289 342 L HA 0.735 5.078 4.340 0.004 0.000 0.285 342 L C -0.837 176.061 176.870 0.047 0.000 1.049 342 L CA -0.563 54.385 54.840 0.179 0.000 0.804 342 L CB 1.246 43.419 42.059 0.191 0.000 1.195 342 L HN 0.685 nan 8.230 nan 0.000 0.428 343 L N 5.845 127.087 121.223 0.031 0.000 2.278 343 L HA 0.398 4.741 4.340 0.004 0.000 0.287 343 L C -0.718 176.166 176.870 0.023 0.000 1.072 343 L CA 0.161 55.009 54.840 0.014 0.000 0.819 343 L CB 0.815 42.881 42.059 0.012 0.000 1.176 343 L HN 0.715 nan 8.230 nan 0.000 0.435 344 L N 6.314 127.551 121.223 0.023 0.000 2.255 344 L HA 0.411 4.754 4.340 0.004 0.000 0.289 344 L C -0.662 176.237 176.870 0.048 0.000 1.046 344 L CA -0.348 54.507 54.840 0.026 0.000 0.816 344 L CB 0.052 42.121 42.059 0.017 0.000 1.197 344 L HN 0.633 nan 8.230 nan 0.000 0.427 345 K N 4.749 125.173 120.400 0.040 0.000 2.464 345 K HA 0.160 4.482 4.320 0.004 0.000 0.252 345 K C 1.058 177.677 176.600 0.031 0.000 1.000 345 K CA -0.379 55.935 56.287 0.045 0.000 0.951 345 K CB 1.853 34.373 32.500 0.034 0.000 1.183 345 K HN 0.628 nan 8.250 nan 0.000 0.445 346 V N 0.343 120.282 119.914 0.041 0.000 2.380 346 V HA -0.324 3.799 4.120 0.004 0.000 0.251 346 V C 1.673 177.758 176.094 -0.014 0.000 1.063 346 V CA 2.108 64.416 62.300 0.014 0.000 1.055 346 V CB -0.563 31.262 31.823 0.003 0.000 0.657 346 V HN 0.858 nan 8.190 nan 0.000 0.455 347 N N 0.173 118.864 118.700 -0.015 0.000 2.461 347 N HA -0.121 4.621 4.740 0.004 0.000 0.188 347 N C 1.698 177.196 175.510 -0.019 0.000 1.134 347 N CA 1.147 54.181 53.050 -0.027 0.000 0.878 347 N CB -0.214 38.252 38.487 -0.035 0.000 0.972 347 N HN 0.716 nan 8.380 nan 0.000 0.456 348 Q N -0.315 119.480 119.800 -0.007 0.000 2.230 348 Q HA 0.023 4.366 4.340 0.004 0.000 0.202 348 Q C 1.275 177.272 176.000 -0.005 0.000 0.963 348 Q CA 0.939 56.740 55.803 -0.003 0.000 0.866 348 Q CB 0.181 28.922 28.738 0.004 0.000 0.931 348 Q HN 0.348 nan 8.270 nan 0.000 0.452 349 I N -2.104 118.460 120.570 -0.009 0.000 3.883 349 I HA 0.191 4.363 4.170 0.004 0.000 0.305 349 I C 1.140 177.247 176.117 -0.017 0.000 1.247 349 I CA 1.298 62.592 61.300 -0.011 0.000 1.350 349 I CB 0.899 38.892 38.000 -0.012 0.000 1.194 349 I HN 0.211 nan 8.210 nan 0.000 0.441 350 G N 0.394 109.180 108.800 -0.025 0.000 2.195 350 G HA2 -0.206 3.756 3.960 0.004 0.000 0.224 350 G HA3 -0.206 3.756 3.960 0.004 0.000 0.224 350 G C 0.522 175.401 174.900 -0.036 0.000 0.990 350 G CA 0.384 45.464 45.100 -0.033 0.000 0.639 350 G HN 0.741 nan 8.290 nan 0.000 0.514 351 T N -2.404 112.134 114.554 -0.026 0.000 2.903 351 T HA 0.661 5.014 4.350 0.004 0.000 0.299 351 T C 1.019 175.709 174.700 -0.017 0.000 1.093 351 T CA 0.034 62.121 62.100 -0.022 0.000 1.002 351 T CB 2.100 70.971 68.868 0.005 0.000 1.127 351 T HN 0.925 nan 8.240 nan 0.000 0.488 352 L N 2.077 123.289 121.223 -0.019 0.000 2.017 352 L HA 0.034 4.376 4.340 0.004 0.000 0.208 352 L C 2.563 179.458 176.870 0.042 0.000 1.073 352 L CA 2.072 56.925 54.840 0.022 0.000 0.745 352 L CB -1.218 40.870 42.059 0.048 0.000 0.894 352 L HN 0.849 nan 8.230 nan 0.000 0.432 353 S N -0.477 115.245 115.700 0.036 0.000 2.382 353 S HA -0.192 4.280 4.470 0.004 0.000 0.228 353 S C 1.760 176.370 174.600 0.016 0.000 1.027 353 S CA 1.568 59.786 58.200 0.030 0.000 0.991 353 S CB -0.310 62.910 63.200 0.033 0.000 0.823 353 S HN 0.579 nan 8.310 nan 0.000 0.469 354 E N 0.829 121.034 120.200 0.008 0.000 2.152 354 E HA -0.030 4.323 4.350 0.004 0.000 0.192 354 E C 2.214 178.809 176.600 -0.009 0.000 0.983 354 E CA 0.997 57.393 56.400 -0.006 0.000 0.818 354 E CB -0.100 29.594 29.700 -0.010 0.000 0.758 354 E HN 0.311 nan 8.360 nan 0.000 0.467 355 S N 0.933 116.635 115.700 0.004 0.000 2.368 355 S HA -0.118 4.355 4.470 0.004 0.000 0.225 355 S C 2.035 176.641 174.600 0.009 0.000 1.030 355 S CA 0.777 58.983 58.200 0.010 0.000 0.999 355 S CB -0.141 63.082 63.200 0.039 0.000 0.844 355 S HN 0.194 nan 8.310 nan 0.000 0.459 356 I N 1.287 121.872 120.570 0.026 0.000 2.226 356 I HA -0.206 3.966 4.170 0.004 0.000 0.245 356 I C 2.519 178.634 176.117 -0.003 0.000 1.100 356 I CA 1.148 62.463 61.300 0.025 0.000 1.374 356 I CB -0.263 37.760 38.000 0.037 0.000 1.057 356 I HN 0.166 nan 8.210 nan 0.000 0.413 357 K N 1.707 122.100 120.400 -0.013 0.000 2.032 357 K HA -0.162 4.160 4.320 0.004 0.000 0.209 357 K C 2.060 178.619 176.600 -0.067 0.000 1.048 357 K CA 1.939 58.206 56.287 -0.033 0.000 0.927 357 K CB -0.597 31.884 32.500 -0.031 0.000 0.712 357 K HN 0.282 nan 8.250 nan 0.000 0.441 358 A N 0.393 123.170 122.820 -0.073 0.000 1.908 358 A HA -0.119 4.203 4.320 0.004 0.000 0.218 358 A C 2.378 179.862 177.584 -0.166 0.000 1.181 358 A CA 2.352 54.324 52.037 -0.108 0.000 0.627 358 A CB -1.090 17.864 19.000 -0.077 0.000 0.818 358 A HN 0.449 nan 8.150 nan 0.000 0.445 359 A N -0.978 121.743 122.820 -0.164 0.000 1.898 359 A HA -0.165 4.158 4.320 0.004 0.000 0.216 359 A C 2.116 179.478 177.584 -0.370 0.000 1.181 359 A CA 1.563 53.397 52.037 -0.338 0.000 0.620 359 A CB -0.545 18.328 19.000 -0.212 0.000 0.819 359 A HN 0.638 nan 8.150 nan 0.000 0.442 360 Q N -0.383 119.360 119.800 -0.095 0.000 2.084 360 Q HA -0.195 4.148 4.340 0.004 0.000 0.202 360 Q C 1.442 177.421 176.000 -0.034 0.000 0.978 360 Q CA 1.550 57.373 55.803 0.033 0.000 0.844 360 Q CB -0.213 28.548 28.738 0.038 0.000 0.898 360 Q HN 0.575 nan 8.270 nan 0.000 0.426 361 D N -0.283 120.046 120.400 -0.119 0.000 2.144 361 D HA -0.087 4.555 4.640 0.004 0.000 0.199 361 D C 1.934 178.086 176.300 -0.247 0.000 0.984 361 D CA 0.991 54.889 54.000 -0.169 0.000 0.834 361 D CB -0.098 40.584 40.800 -0.196 0.000 0.955 361 D HN 0.044 nan 8.370 nan 0.000 0.465 362 S N 0.087 115.606 115.700 -0.302 0.000 2.345 362 S HA -0.096 4.377 4.470 0.004 0.000 0.220 362 S C 1.736 176.281 174.600 -0.092 0.000 1.031 362 S CA 0.550 58.555 58.200 -0.326 0.000 0.996 362 S CB -0.314 62.727 63.200 -0.264 0.000 0.882 362 S HN 0.157 nan 8.310 nan 0.000 0.445 363 F N 2.033 121.987 119.950 0.007 0.000 2.171 363 F HA -0.014 4.515 4.527 0.003 0.000 0.300 363 F C 2.560 178.359 175.800 -0.002 0.000 1.090 363 F CA 0.258 58.276 58.000 0.031 0.000 1.293 363 F CB -1.225 37.784 39.000 0.014 0.000 1.013 363 F HN 0.186 nan 8.300 nan 0.000 0.486 364 A N -0.292 122.605 122.820 0.129 0.000 1.969 364 A HA 0.075 4.398 4.320 0.004 0.000 0.218 364 A C 2.273 179.861 177.584 0.007 0.000 1.169 364 A CA 1.415 53.477 52.037 0.042 0.000 0.635 364 A CB -1.052 17.941 19.000 -0.011 0.000 0.810 364 A HN 0.248 nan 8.150 nan 0.000 0.445 365 A N -1.767 121.029 122.820 -0.041 0.000 2.238 365 A HA 0.417 4.739 4.320 0.004 0.000 0.208 365 A C 1.749 179.416 177.584 0.139 0.000 1.177 365 A CA 1.128 53.138 52.037 -0.045 0.000 0.804 365 A CB -0.923 17.899 19.000 -0.296 0.000 0.823 365 A HN 1.832 nan 8.150 nan 0.000 0.482 366 G N -2.531 106.391 108.800 0.202 0.000 2.148 366 G HA2 -0.264 3.699 3.960 0.004 0.000 0.254 366 G HA3 -0.264 3.699 3.960 0.004 0.000 0.254 366 G C -0.123 175.101 174.900 0.540 0.000 0.981 366 G CA 0.253 45.536 45.100 0.305 0.000 0.670 366 G HN 0.365 nan 8.290 nan 0.000 0.528 367 W N 0.543 121.941 121.300 0.164 0.000 2.161 367 W HA 0.618 5.282 4.660 0.007 0.000 0.344 367 W C 1.116 177.656 176.519 0.035 0.000 1.262 367 W CA 0.019 57.423 57.345 0.099 0.000 1.270 367 W CB 0.403 29.869 29.460 0.009 0.000 1.126 367 W HN 0.424 nan 8.180 nan 0.000 0.598 368 G N 0.181 108.973 108.800 -0.015 0.000 2.562 368 G HA2 0.503 4.465 3.960 0.004 0.000 0.275 368 G HA3 0.503 4.465 3.960 0.004 0.000 0.275 368 G C -1.536 173.400 174.900 0.061 0.000 1.196 368 G CA -0.551 44.514 45.100 -0.058 0.000 0.908 368 G HN 0.278 nan 8.290 nan 0.000 0.524 369 V N 1.073 121.038 119.914 0.086 0.000 2.569 369 V HA 0.397 4.519 4.120 0.004 0.000 0.301 369 V C -0.242 175.885 176.094 0.054 0.000 1.044 369 V CA -0.504 61.787 62.300 -0.014 0.000 0.874 369 V CB 1.755 33.452 31.823 -0.209 0.000 1.002 369 V HN 0.806 nan 8.190 nan 0.000 0.424 370 M N 5.576 125.182 119.600 0.010 0.000 2.047 370 M HA 0.526 5.009 4.480 0.004 0.000 0.342 370 M C -0.897 175.409 176.300 0.010 0.000 1.058 370 M CA -0.441 54.852 55.300 -0.013 0.000 0.991 370 M CB 1.238 33.766 32.600 -0.119 0.000 1.474 370 M HN 0.490 nan 8.290 nan 0.000 0.419 371 V N 3.665 123.604 119.914 0.041 0.000 2.740 371 V HA 0.222 4.345 4.120 0.004 0.000 0.303 371 V C 0.213 176.341 176.094 0.056 0.000 1.054 371 V CA 0.189 62.522 62.300 0.055 0.000 1.106 371 V CB 1.374 33.237 31.823 0.068 0.000 0.957 371 V HN 0.901 nan 8.190 nan 0.000 0.486 372 S N 2.510 118.262 115.700 0.087 0.000 2.549 372 S HA 0.521 4.993 4.470 0.004 0.000 0.280 372 S C -0.477 174.249 174.600 0.210 0.000 1.109 372 S CA -0.867 57.418 58.200 0.141 0.000 0.905 372 S CB 1.046 64.337 63.200 0.152 0.000 1.081 372 S HN 0.986 nan 8.310 nan 0.000 0.477 373 H N 1.960 121.059 119.070 0.049 0.000 2.639 373 H HA 0.600 5.159 4.556 0.004 0.000 0.373 373 H C 0.124 175.469 175.328 0.028 0.000 1.372 373 H CA -1.051 55.021 56.048 0.041 0.000 1.448 373 H CB 0.418 30.201 29.762 0.034 0.000 1.544 373 H HN 0.319 nan 8.280 nan 0.000 0.615 374 R N 0.135 120.619 120.500 -0.027 0.000 2.607 374 R HA 0.104 4.447 4.340 0.004 0.000 0.261 374 R C 1.299 177.348 176.300 -0.418 0.000 1.051 374 R CA -0.162 55.813 56.100 -0.208 0.000 1.110 374 R CB 1.109 31.353 30.300 -0.093 0.000 1.158 374 R HN 0.921 nan 8.270 nan 0.000 0.543 375 S N -0.635 114.827 115.700 -0.396 0.000 2.423 375 S HA -0.036 4.436 4.470 0.004 0.000 0.231 375 S C 1.162 175.604 174.600 -0.262 0.000 1.014 375 S CA 0.559 58.476 58.200 -0.472 0.000 0.965 375 S CB -0.132 62.609 63.200 -0.764 0.000 0.785 375 S HN 0.707 nan 8.310 nan 0.000 0.495 376 G N 1.897 110.599 108.800 -0.164 0.000 2.546 376 G HA2 0.512 4.475 3.960 0.004 0.000 0.320 376 G HA3 0.512 4.475 3.960 0.004 0.000 0.320 376 G C -0.391 174.471 174.900 -0.063 0.000 0.984 376 G CA -0.360 44.687 45.100 -0.089 0.000 1.183 376 G HN 0.106 nan 8.290 nan 0.000 0.443 377 E N 0.414 120.593 120.200 -0.035 0.000 2.303 377 E HA 0.706 5.058 4.350 0.004 0.000 0.254 377 E C 0.494 177.106 176.600 0.020 0.000 0.979 377 E CA -0.409 55.994 56.400 0.006 0.000 0.843 377 E CB 2.149 31.878 29.700 0.048 0.000 1.245 377 E HN 0.552 nan 8.360 nan 0.000 0.413 378 T N -2.947 111.629 114.554 0.037 0.000 2.669 378 T HA 0.237 4.589 4.350 0.004 0.000 0.283 378 T C 0.752 175.483 174.700 0.052 0.000 1.019 378 T CA -0.620 61.504 62.100 0.039 0.000 1.039 378 T CB 0.797 69.682 68.868 0.028 0.000 1.374 378 T HN 0.399 nan 8.240 nan 0.000 0.523 379 E N 0.397 120.628 120.200 0.051 0.000 2.478 379 E HA -0.080 4.272 4.350 0.004 0.000 0.198 379 E C 0.196 176.834 176.600 0.064 0.000 1.046 379 E CA 0.129 56.562 56.400 0.054 0.000 0.870 379 E CB -0.381 29.349 29.700 0.050 0.000 0.818 379 E HN 0.728 nan 8.360 nan 0.000 0.527 380 D N 2.209 122.651 120.400 0.070 0.000 2.488 380 D HA -0.055 4.587 4.640 0.004 0.000 0.238 380 D C 0.352 176.719 176.300 0.111 0.000 1.138 380 D CA 0.932 54.988 54.000 0.093 0.000 0.873 380 D CB 1.007 41.859 40.800 0.087 0.000 1.183 380 D HN 0.147 nan 8.370 nan 0.000 0.458 381 T N 1.254 115.884 114.554 0.127 0.000 3.174 381 T HA 0.030 4.382 4.350 0.004 0.000 0.269 381 T C 1.564 176.338 174.700 0.124 0.000 1.017 381 T CA -0.591 61.573 62.100 0.106 0.000 0.899 381 T CB -0.416 68.492 68.868 0.065 0.000 1.077 381 T HN 0.380 nan 8.240 nan 0.000 0.552 382 F N 3.311 123.289 119.950 0.047 0.000 2.087 382 F HA -0.119 4.410 4.527 0.004 0.000 0.299 382 F C 1.882 177.711 175.800 0.049 0.000 1.100 382 F CA 1.977 60.007 58.000 0.050 0.000 1.226 382 F CB -0.281 38.747 39.000 0.046 0.000 0.983 382 F HN 0.361 nan 8.300 nan 0.000 0.479 383 I N -1.279 119.409 120.570 0.197 0.000 2.454 383 I HA -0.120 4.052 4.170 0.004 0.000 0.254 383 I C 2.300 178.404 176.117 -0.020 0.000 1.156 383 I CA 1.328 62.688 61.300 0.100 0.000 1.433 383 I CB -1.277 36.812 38.000 0.147 0.000 1.082 383 I HN 0.125 nan 8.210 nan 0.000 0.432 384 A N 1.894 124.691 122.820 -0.038 0.000 1.877 384 A HA -0.243 4.080 4.320 0.004 0.000 0.216 384 A C 1.802 179.310 177.584 -0.125 0.000 1.186 384 A CA 2.381 54.367 52.037 -0.085 0.000 0.620 384 A CB -0.969 17.983 19.000 -0.080 0.000 0.822 384 A HN 0.535 nan 8.150 nan 0.000 0.443 385 D N -0.841 119.464 120.400 -0.159 0.000 2.178 385 D HA -0.082 4.560 4.640 0.004 0.000 0.202 385 D C 1.748 177.942 176.300 -0.177 0.000 0.974 385 D CA 0.936 54.850 54.000 -0.143 0.000 0.841 385 D CB -0.098 40.596 40.800 -0.177 0.000 0.953 385 D HN 0.333 nan 8.370 nan 0.000 0.478 386 L N 0.262 121.309 121.223 -0.294 0.000 2.056 386 L HA -0.062 4.281 4.340 0.004 0.000 0.207 386 L C 2.108 178.961 176.870 -0.028 0.000 1.078 386 L CA 1.227 55.960 54.840 -0.178 0.000 0.749 386 L CB -0.572 41.430 42.059 -0.094 0.000 0.901 386 L HN 0.002 nan 8.230 nan 0.000 0.433 387 V N -1.206 118.694 119.914 -0.023 0.000 2.343 387 V HA -0.235 3.888 4.120 0.004 0.000 0.247 387 V C 2.382 178.492 176.094 0.026 0.000 1.051 387 V CA 1.937 64.250 62.300 0.021 0.000 1.036 387 V CB -0.003 31.829 31.823 0.015 0.000 0.654 387 V HN 0.335 nan 8.190 nan 0.000 0.451 388 V N 0.656 120.559 119.914 -0.018 0.000 2.358 388 V HA -0.077 4.045 4.120 0.004 0.000 0.246 388 V C 2.733 178.909 176.094 0.136 0.000 1.047 388 V CA 1.936 64.239 62.300 0.004 0.000 1.035 388 V CB -1.516 30.208 31.823 -0.165 0.000 0.658 388 V HN 0.612 nan 8.190 nan 0.000 0.452 389 G N 0.069 108.950 108.800 0.136 0.000 2.440 389 G HA2 -0.216 3.747 3.960 0.004 0.000 0.218 389 G HA3 -0.216 3.747 3.960 0.004 0.000 0.218 389 G C 1.460 176.432 174.900 0.120 0.000 1.154 389 G CA 0.873 46.070 45.100 0.161 0.000 0.767 389 G HN 0.503 nan 8.290 nan 0.000 0.552 390 L N -0.989 120.303 121.223 0.115 0.000 2.591 390 L HA 0.292 4.634 4.340 0.004 0.000 0.228 390 L C 1.590 178.547 176.870 0.146 0.000 1.133 390 L CA 0.027 54.964 54.840 0.162 0.000 0.880 390 L CB 0.101 42.291 42.059 0.219 0.000 1.033 390 L HN 0.245 nan 8.230 nan 0.000 0.450 391 R N 0.416 120.971 120.500 0.092 0.000 3.651 391 R HA -0.214 4.128 4.340 0.004 0.000 0.292 391 R C 1.424 177.738 176.300 0.022 0.000 1.161 391 R CA 0.731 56.845 56.100 0.024 0.000 0.787 391 R CB -1.558 28.700 30.300 -0.069 0.000 1.249 391 R HN 0.503 nan 8.270 nan 0.000 0.476 392 T N -4.339 110.295 114.554 0.134 0.000 2.985 392 T HA 0.152 4.505 4.350 0.004 0.000 0.266 392 T C 1.542 176.329 174.700 0.144 0.000 1.076 392 T CA 1.381 63.617 62.100 0.227 0.000 1.135 392 T CB 0.392 69.450 68.868 0.316 0.000 0.890 392 T HN 0.916 nan 8.240 nan 0.000 0.480 393 G N 1.257 110.117 108.800 0.099 0.000 2.176 393 G HA2 -0.200 3.763 3.960 0.004 0.000 0.253 393 G HA3 -0.200 3.763 3.960 0.004 0.000 0.253 393 G C -0.145 174.855 174.900 0.167 0.000 0.979 393 G CA 0.229 45.382 45.100 0.089 0.000 0.641 393 G HN 1.048 nan 8.290 nan 0.000 0.530 394 Q N -1.097 118.812 119.800 0.182 0.000 2.327 394 Q HA 0.767 5.109 4.340 0.004 0.000 0.265 394 Q C -1.105 174.979 176.000 0.140 0.000 0.993 394 Q CA -1.027 54.908 55.803 0.220 0.000 0.885 394 Q CB 2.216 31.101 28.738 0.246 0.000 1.379 394 Q HN 0.627 nan 8.270 nan 0.000 0.408 395 I N 1.754 122.426 120.570 0.169 0.000 2.686 395 I HA 0.548 4.720 4.170 0.004 0.000 0.295 395 I C -1.756 174.424 176.117 0.106 0.000 1.114 395 I CA -0.834 60.527 61.300 0.101 0.000 1.038 395 I CB 2.194 40.244 38.000 0.084 0.000 1.238 395 I HN 0.774 nan 8.210 nan 0.000 0.420 396 K N 3.871 124.278 120.400 0.013 0.000 2.376 396 K HA 0.519 4.842 4.320 0.004 0.000 0.257 396 K C -0.784 175.603 176.600 -0.354 0.000 0.939 396 K CA -0.575 55.679 56.287 -0.054 0.000 0.809 396 K CB 1.990 34.494 32.500 0.007 0.000 1.121 396 K HN 0.486 nan 8.250 nan 0.000 0.425 397 T N 1.529 115.771 114.554 -0.520 0.000 3.641 397 T HA 0.368 4.721 4.350 0.004 0.000 0.313 397 T C -0.100 174.267 174.700 -0.554 0.000 0.952 397 T CA 0.368 61.989 62.100 -0.798 0.000 1.004 397 T CB -0.295 68.439 68.868 -0.222 0.000 1.209 397 T HN 1.203 nan 8.240 nan 0.000 0.493 398 G N 1.031 109.586 108.800 -0.409 0.000 2.479 398 G HA2 0.407 4.369 3.960 0.004 0.000 0.686 398 G HA3 0.407 4.369 3.960 0.004 0.000 0.686 398 G C -0.140 174.738 174.900 -0.038 0.000 1.295 398 G CA -0.363 44.736 45.100 -0.000 0.000 0.922 398 G HN 0.844 nan 8.290 nan 0.000 0.582 399 A N 0.478 123.276 122.820 -0.036 0.000 2.386 399 A HA 0.689 5.011 4.320 0.004 0.000 0.246 399 A C -1.095 176.315 177.584 -0.291 0.000 1.089 399 A CA -0.144 51.776 52.037 -0.194 0.000 0.790 399 A CB 0.117 18.982 19.000 -0.225 0.000 1.042 399 A HN 0.816 nan 8.150 nan 0.000 0.497 400 P HA 0.360 nan 4.420 nan 0.000 0.220 400 P C -0.650 176.392 177.300 -0.430 0.000 1.778 400 P CA 0.711 63.585 63.100 -0.376 0.000 0.912 400 P CB -0.361 31.122 31.700 -0.361 0.000 1.861 401 A N 0.923 123.547 122.820 -0.327 0.000 2.574 401 A HA 0.738 5.060 4.320 0.004 0.000 0.297 401 A C -0.752 176.800 177.584 -0.053 0.000 1.062 401 A CA -0.748 51.197 52.037 -0.155 0.000 0.686 401 A CB 1.282 20.209 19.000 -0.121 0.000 1.285 401 A HN 0.162 nan 8.150 nan 0.000 0.403 402 R N 0.862 121.365 120.500 0.004 0.000 1.210 402 R HA -0.104 4.239 4.340 0.004 0.000 0.422 402 R C 0.421 176.733 176.300 0.020 0.000 1.319 402 R CA 0.535 56.648 56.100 0.022 0.000 0.951 402 R CB -1.488 28.829 30.300 0.028 0.000 3.017 402 R HN 0.835 nan 8.270 nan 0.000 0.506 403 S N 1.713 117.429 115.700 0.028 0.000 2.507 403 S HA -0.141 4.332 4.470 0.004 0.000 0.235 403 S C 1.675 176.297 174.600 0.037 0.000 0.988 403 S CA 1.165 59.383 58.200 0.030 0.000 0.944 403 S CB -0.048 63.171 63.200 0.032 0.000 0.762 403 S HN 0.725 nan 8.310 nan 0.000 0.526 404 E N 1.588 121.812 120.200 0.041 0.000 2.338 404 E HA -0.141 4.211 4.350 0.004 0.000 0.197 404 E C 1.383 178.022 176.600 0.065 0.000 1.007 404 E CA 0.712 57.144 56.400 0.053 0.000 0.849 404 E CB -0.038 29.693 29.700 0.052 0.000 0.774 404 E HN 0.334 nan 8.360 nan 0.000 0.506 405 R N 0.151 120.681 120.500 0.050 0.000 2.087 405 R HA 0.187 4.530 4.340 0.004 0.000 0.213 405 R C 2.457 178.768 176.300 0.019 0.000 1.137 405 R CA 0.119 56.242 56.100 0.038 0.000 1.022 405 R CB -0.878 29.431 30.300 0.016 0.000 0.920 405 R HN 0.163 nan 8.270 nan 0.000 0.451 406 L N 1.584 122.812 121.223 0.010 0.000 2.187 406 L HA -0.017 4.326 4.340 0.004 0.000 0.213 406 L C 2.380 179.270 176.870 0.034 0.000 1.100 406 L CA 1.697 56.547 54.840 0.016 0.000 0.765 406 L CB -1.628 40.438 42.059 0.012 0.000 0.904 406 L HN 0.139 nan 8.230 nan 0.000 0.437 407 A N -0.101 122.741 122.820 0.037 0.000 1.948 407 A HA -0.256 4.067 4.320 0.004 0.000 0.220 407 A C 2.374 179.981 177.584 0.039 0.000 1.177 407 A CA 1.858 53.920 52.037 0.041 0.000 0.636 407 A CB -0.321 18.707 19.000 0.047 0.000 0.815 407 A HN 0.260 nan 8.150 nan 0.000 0.449 408 K N -0.203 120.221 120.400 0.040 0.000 2.062 408 K HA 0.094 4.417 4.320 0.004 0.000 0.205 408 K C 1.761 178.378 176.600 0.029 0.000 1.051 408 K CA 1.117 57.420 56.287 0.028 0.000 0.941 408 K CB -0.483 32.033 32.500 0.027 0.000 0.719 408 K HN 0.495 nan 8.250 nan 0.000 0.440 409 L N 0.876 122.139 121.223 0.067 0.000 2.093 409 L HA -0.161 4.181 4.340 0.004 0.000 0.208 409 L C 1.727 178.696 176.870 0.166 0.000 1.085 409 L CA 0.894 55.831 54.840 0.161 0.000 0.755 409 L CB -0.471 41.676 42.059 0.147 0.000 0.904 409 L HN 0.204 nan 8.230 nan 0.000 0.435 410 N N -0.051 118.703 118.700 0.091 0.000 2.120 410 N HA -0.235 4.508 4.740 0.004 0.000 0.188 410 N C 1.881 177.411 175.510 0.033 0.000 1.024 410 N CA 1.154 54.246 53.050 0.069 0.000 0.852 410 N CB -0.267 38.249 38.487 0.048 0.000 1.003 410 N HN 0.284 nan 8.380 nan 0.000 0.424 411 Q N 0.858 120.662 119.800 0.006 0.000 2.124 411 Q HA 0.039 4.382 4.340 0.004 0.000 0.202 411 Q C 1.970 177.903 176.000 -0.110 0.000 0.977 411 Q CA 1.065 56.850 55.803 -0.029 0.000 0.850 411 Q CB -0.318 28.410 28.738 -0.017 0.000 0.901 411 Q HN 0.381 nan 8.270 nan 0.000 0.429 412 L N -0.459 120.650 121.223 -0.190 0.000 2.046 412 L HA -0.184 4.158 4.340 0.004 0.000 0.208 412 L C 2.289 178.941 176.870 -0.363 0.000 1.077 412 L CA 0.937 55.493 54.840 -0.474 0.000 0.747 412 L CB -0.473 40.993 42.059 -0.989 0.000 0.896 412 L HN 0.291 nan 8.230 nan 0.000 0.432 413 L N -0.612 120.591 121.223 -0.033 0.000 2.042 413 L HA -0.253 4.089 4.340 0.004 0.000 0.210 413 L C 2.864 179.730 176.870 -0.007 0.000 1.076 413 L CA 1.472 56.366 54.840 0.091 0.000 0.749 413 L CB -0.526 41.611 42.059 0.130 0.000 0.893 413 L HN 0.236 nan 8.230 nan 0.000 0.432 414 R N -0.110 120.371 120.500 -0.032 0.000 2.075 414 R HA -0.104 4.239 4.340 0.004 0.000 0.232 414 R C 2.282 178.539 176.300 -0.072 0.000 1.126 414 R CA 1.267 57.349 56.100 -0.029 0.000 0.963 414 R CB -0.398 29.898 30.300 -0.007 0.000 0.858 414 R HN 0.330 nan 8.270 nan 0.000 0.435 415 I N 0.858 121.335 120.570 -0.155 0.000 2.179 415 I HA -0.265 3.907 4.170 0.004 0.000 0.242 415 I C 2.635 178.570 176.117 -0.303 0.000 1.088 415 I CA 1.314 62.432 61.300 -0.303 0.000 1.357 415 I CB -0.294 37.402 38.000 -0.507 0.000 1.051 415 I HN 0.265 nan 8.210 nan 0.000 0.409 416 E N 1.146 121.210 120.200 -0.228 0.000 2.097 416 E HA -0.287 4.066 4.350 0.004 0.000 0.196 416 E C 2.030 178.588 176.600 -0.071 0.000 1.000 416 E CA 1.625 57.950 56.400 -0.126 0.000 0.804 416 E CB 0.028 29.715 29.700 -0.020 0.000 0.740 416 E HN 0.475 nan 8.360 nan 0.000 0.454 417 E N 0.195 120.366 120.200 -0.048 0.000 2.031 417 E HA -0.220 4.133 4.350 0.004 0.000 0.193 417 E C 2.165 178.753 176.600 -0.021 0.000 0.994 417 E CA 1.301 57.689 56.400 -0.020 0.000 0.800 417 E CB -0.055 29.642 29.700 -0.005 0.000 0.752 417 E HN 0.337 nan 8.360 nan 0.000 0.447 418 E N 0.449 120.631 120.200 -0.031 0.000 2.058 418 E HA -0.202 4.150 4.350 0.004 0.000 0.194 418 E C 2.202 178.795 176.600 -0.011 0.000 0.997 418 E CA 0.883 57.281 56.400 -0.003 0.000 0.801 418 E CB -0.041 29.680 29.700 0.035 0.000 0.746 418 E HN 0.223 nan 8.360 nan 0.000 0.450 419 L N -0.281 120.896 121.223 -0.077 0.000 2.093 419 L HA -0.076 4.266 4.340 0.004 0.000 0.208 419 L C 1.778 178.645 176.870 -0.005 0.000 1.085 419 L CA 0.707 55.504 54.840 -0.072 0.000 0.755 419 L CB -0.918 41.024 42.059 -0.195 0.000 0.904 419 L HN 0.339 nan 8.230 nan 0.000 0.435 420 G N 0.508 109.304 108.800 -0.006 0.000 2.622 420 G HA2 -0.401 3.561 3.960 0.004 0.000 0.307 420 G HA3 -0.401 3.561 3.960 0.004 0.000 0.307 420 G C 0.480 175.400 174.900 0.033 0.000 1.226 420 G CA 0.523 45.633 45.100 0.017 0.000 0.997 420 G HN 0.306 nan 8.290 nan 0.000 0.551 421 D N 1.243 121.668 120.400 0.041 0.000 2.378 421 D HA -0.009 4.634 4.640 0.004 0.000 0.227 421 D C 1.696 178.036 176.300 0.067 0.000 1.012 421 D CA 0.595 54.625 54.000 0.049 0.000 0.905 421 D CB -0.273 40.553 40.800 0.042 0.000 0.895 421 D HN 0.465 nan 8.370 nan 0.000 0.532 422 N N -0.143 118.608 118.700 0.085 0.000 2.322 422 N HA 0.204 4.947 4.740 0.004 0.000 0.216 422 N C -0.636 174.984 175.510 0.183 0.000 1.144 422 N CA -0.221 52.911 53.050 0.137 0.000 0.830 422 N CB 0.410 39.007 38.487 0.184 0.000 1.034 422 N HN -0.046 nan 8.380 nan 0.000 0.484 423 A N 0.312 123.203 122.820 0.118 0.000 2.549 423 A HA 0.534 4.857 4.320 0.004 0.000 0.297 423 A C -0.867 176.780 177.584 0.105 0.000 1.061 423 A CA -0.614 51.495 52.037 0.121 0.000 0.690 423 A CB 1.428 20.459 19.000 0.052 0.000 1.287 423 A HN 0.022 nan 8.150 nan 0.000 0.402 424 V N -0.781 119.202 119.914 0.116 0.000 2.823 424 V HA 0.853 4.976 4.120 0.004 0.000 0.312 424 V C -0.543 175.662 176.094 0.184 0.000 1.072 424 V CA -0.906 61.474 62.300 0.134 0.000 0.937 424 V CB 1.490 33.370 31.823 0.096 0.000 1.013 424 V HN 1.117 nan 8.190 nan 0.000 0.430 425 F N 3.851 123.845 119.950 0.073 0.000 2.427 425 F HA 0.680 5.208 4.527 0.001 0.000 0.352 425 F C 1.331 177.193 175.800 0.102 0.000 1.100 425 F CA 0.180 58.239 58.000 0.098 0.000 1.191 425 F CB 1.654 40.713 39.000 0.098 0.000 1.128 425 F HN 0.858 nan 8.300 nan 0.000 0.533 426 A N 5.165 127.643 122.820 -0.569 0.000 1.972 426 A HA 0.178 4.500 4.320 0.004 0.000 0.219 426 A C 2.023 179.423 177.584 -0.306 0.000 1.169 426 A CA 1.271 53.105 52.037 -0.337 0.000 0.635 426 A CB -1.619 17.259 19.000 -0.203 0.000 0.810 426 A HN 1.495 nan 8.150 nan 0.000 0.446 427 G N -0.332 108.050 108.800 -0.698 0.000 2.684 427 G HA2 -0.435 3.527 3.960 0.004 0.000 0.342 427 G HA3 -0.435 3.527 3.960 0.004 0.000 0.342 427 G C 0.594 175.550 174.900 0.094 0.000 1.316 427 G CA 1.082 46.122 45.100 -0.100 0.000 0.994 427 G HN 0.493 nan 8.290 nan 0.000 0.541 428 E N 1.476 121.763 120.200 0.147 0.000 2.472 428 E HA 0.052 4.404 4.350 0.004 0.000 0.200 428 E C 1.616 178.286 176.600 0.117 0.000 1.046 428 E CA 0.693 57.211 56.400 0.197 0.000 0.871 428 E CB -0.007 29.774 29.700 0.134 0.000 0.806 428 E HN 0.403 nan 8.360 nan 0.000 0.533 429 N N 0.313 119.045 118.700 0.053 0.000 2.320 429 N HA 0.027 4.770 4.740 0.004 0.000 0.237 429 N C 0.571 176.038 175.510 -0.072 0.000 1.129 429 N CA -0.079 52.950 53.050 -0.036 0.000 0.854 429 N CB 0.090 38.577 38.487 -0.000 0.000 1.083 429 N HN 0.278 nan 8.380 nan 0.000 0.504 430 F N 0.390 120.360 119.950 0.033 0.000 2.161 430 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 430 F C 2.253 178.101 175.800 0.079 0.000 1.089 430 F CA 1.189 59.219 58.000 0.051 0.000 1.282 430 F CB -0.695 38.387 39.000 0.137 0.000 1.010 430 F HN 0.219 nan 8.300 nan 0.000 0.485 431 H N -0.055 118.466 119.070 -0.915 0.000 2.389 431 H HA -0.092 4.468 4.556 0.006 0.000 0.299 431 H C 0.240 175.325 175.328 -0.405 0.000 1.081 431 H CA 1.874 57.530 56.048 -0.653 0.000 1.345 431 H CB -0.339 28.882 29.762 -0.901 0.000 1.393 431 H HN 0.514 nan 8.280 nan 0.000 0.520 432 H N -0.721 118.221 119.070 -0.214 0.000 2.500 432 H HA 0.196 4.754 4.556 0.003 0.000 0.243 432 H C 1.420 176.674 175.328 -0.122 0.000 1.318 432 H CA 0.049 55.993 56.048 -0.173 0.000 1.077 432 H CB 0.796 30.483 29.762 -0.125 0.000 1.748 432 H HN 0.395 nan 8.280 nan 0.000 0.556 433 G N 0.716 109.514 108.800 -0.002 0.000 2.448 433 G HA2 -0.297 3.665 3.960 0.004 0.000 0.219 433 G HA3 -0.297 3.665 3.960 0.004 0.000 0.219 433 G C 1.598 176.435 174.900 -0.105 0.000 1.127 433 G CA 1.037 46.122 45.100 -0.025 0.000 0.766 433 G HN 0.601 nan 8.290 nan 0.000 0.552 434 D N 0.721 120.978 120.400 -0.238 0.000 2.221 434 D HA -0.110 4.532 4.640 0.004 0.000 0.204 434 D C 1.570 177.693 176.300 -0.295 0.000 0.982 434 D CA 0.833 54.558 54.000 -0.457 0.000 0.857 434 D CB -0.141 39.927 40.800 -1.219 0.000 0.934 434 D HN 0.184 nan 8.370 nan 0.000 0.475 435 K N -0.180 120.108 120.400 -0.188 0.000 2.358 435 K HA 0.166 4.489 4.320 0.004 0.000 0.197 435 K C 0.521 177.067 176.600 -0.089 0.000 1.025 435 K CA -0.664 55.538 56.287 -0.140 0.000 1.104 435 K CB 0.288 32.704 32.500 -0.140 0.000 0.855 435 K HN 0.173 nan 8.250 nan 0.000 0.531 436 L N 2.114 123.294 121.223 -0.071 0.000 2.462 436 L HA 0.005 4.347 4.340 0.004 0.000 0.272 436 L C 0.405 177.251 176.870 -0.040 0.000 1.166 436 L CA 0.401 55.217 54.840 -0.041 0.000 0.880 436 L CB -0.502 41.541 42.059 -0.027 0.000 1.142 436 L HN 0.151 nan 8.230 nan 0.000 0.473 437 L N 2.926 124.132 121.223 -0.028 0.000 6.412 437 L HA -0.203 4.139 4.340 0.004 0.000 0.053 437 L C 0.620 177.466 176.870 -0.040 0.000 2.199 437 L CA 2.477 57.302 54.840 -0.024 0.000 1.611 437 L CB -2.095 39.957 42.059 -0.012 0.000 2.801 437 L HN 1.196 nan 8.230 nan 0.000 1.044 438 H N 0.000 119.044 119.070 -0.043 0.000 2.539 438 H HA 0.000 4.558 4.556 0.004 0.000 0.296 438 H CA 0.000 nan 56.048 nan 0.000 1.023 438 H CB 0.000 nan 29.762 nan 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496