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 5enl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVSDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 V N 2.802 122.754 119.914 0.064 0.000 2.405 2 V HA 0.327 4.447 4.120 0.000 0.000 0.264 2 V C 1.467 177.621 176.094 0.101 0.000 1.048 2 V CA 0.852 63.225 62.300 0.121 0.000 0.966 2 V CB 0.472 32.438 31.823 0.238 0.000 1.015 2 V HN 1.270 nan 8.190 nan 0.000 0.477 3 S N 3.054 118.808 115.700 0.090 0.000 2.486 3 S HA 0.193 4.663 4.470 0.000 0.000 0.220 3 S C 0.526 175.174 174.600 0.079 0.000 1.011 3 S CA -0.022 58.220 58.200 0.070 0.000 0.921 3 S CB 0.332 63.562 63.200 0.051 0.000 0.785 3 S HN 0.684 nan 8.310 nan 0.000 0.517 4 K N 0.296 120.753 120.400 0.095 0.000 2.546 4 K HA 0.559 4.879 4.320 0.000 0.000 0.264 4 K C -2.331 174.330 176.600 0.102 0.000 0.937 4 K CA -0.617 55.727 56.287 0.094 0.000 0.833 4 K CB 2.432 34.971 32.500 0.066 0.000 1.378 4 K HN 0.039 nan 8.250 nan 0.000 0.432 5 V N 3.832 123.809 119.914 0.104 0.000 2.525 5 V HA 0.444 4.564 4.120 0.000 0.000 0.299 5 V C -1.493 174.682 176.094 0.134 0.000 1.034 5 V CA -0.810 61.528 62.300 0.063 0.000 0.863 5 V CB 1.276 33.075 31.823 -0.040 0.000 0.999 5 V HN 0.759 nan 8.190 nan 0.000 0.423 6 Y N 3.578 123.862 120.300 -0.026 0.000 2.524 6 Y HA 0.843 5.393 4.550 -0.000 0.000 0.347 6 Y C -0.334 175.548 175.900 -0.030 0.000 1.005 6 Y CA -0.587 57.502 58.100 -0.019 0.000 1.025 6 Y CB 2.117 40.572 38.460 -0.009 0.000 1.275 6 Y HN 0.783 nan 8.280 nan 0.000 0.460 7 A N 5.846 128.160 122.820 -0.843 0.000 2.401 7 A HA 0.930 5.250 4.320 0.000 0.000 0.310 7 A C -1.307 175.823 177.584 -0.755 0.000 1.075 7 A CA -0.933 50.757 52.037 -0.578 0.000 0.746 7 A CB 1.595 20.400 19.000 -0.324 0.000 1.277 7 A HN 0.921 nan 8.150 nan 0.000 0.425 8 R N -0.074 120.196 120.500 -0.383 0.000 2.836 8 R HA 0.775 5.115 4.340 0.000 0.000 0.269 8 R C -0.842 175.351 176.300 -0.178 0.000 1.010 8 R CA -0.393 55.575 56.100 -0.221 0.000 0.930 8 R CB 1.530 31.814 30.300 -0.026 0.000 1.218 8 R HN 0.600 nan 8.270 nan 0.000 0.473 9 S N 1.026 116.629 115.700 -0.160 0.000 2.438 9 S HA 0.500 4.970 4.470 0.000 0.000 0.293 9 S C 0.013 174.472 174.600 -0.235 0.000 1.141 9 S CA -0.479 57.564 58.200 -0.262 0.000 1.080 9 S CB 0.580 63.566 63.200 -0.356 0.000 0.978 9 S HN 0.538 nan 8.310 nan 0.000 0.479 10 V N 3.411 123.165 119.914 -0.265 0.000 3.182 10 V HA 0.743 4.863 4.120 0.000 0.000 0.311 10 V C -1.636 174.264 176.094 -0.324 0.000 1.221 10 V CA -1.094 61.112 62.300 -0.157 0.000 1.060 10 V CB 0.680 32.489 31.823 -0.023 0.000 1.164 10 V HN 0.761 nan 8.190 nan 0.000 0.466 11 Y N 0.957 121.233 120.300 -0.040 0.000 2.377 11 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 11 Y C 0.159 176.041 175.900 -0.030 0.000 1.011 11 Y CA -0.711 57.365 58.100 -0.039 0.000 1.093 11 Y CB 1.235 39.698 38.460 0.005 0.000 1.201 11 Y HN 0.945 nan 8.280 nan 0.000 0.455 12 D N -0.465 119.988 120.400 0.088 0.000 2.411 12 D HA 0.033 4.673 4.640 0.000 0.000 0.251 12 D C 1.075 177.420 176.300 0.074 0.000 1.201 12 D CA -0.290 53.738 54.000 0.047 0.000 0.996 12 D CB 0.906 41.705 40.800 -0.003 0.000 1.101 12 D HN 0.447 nan 8.370 nan 0.000 0.504 13 S N -0.409 115.317 115.700 0.043 0.000 2.584 13 S HA -0.119 4.351 4.470 0.000 0.000 0.240 13 S C 1.183 175.801 174.600 0.030 0.000 0.975 13 S CA 0.313 58.535 58.200 0.036 0.000 0.949 13 S CB -0.390 62.824 63.200 0.023 0.000 0.761 13 S HN 0.529 nan 8.310 nan 0.000 0.536 14 R N 0.107 120.628 120.500 0.035 0.000 2.397 14 R HA 0.292 4.632 4.340 0.000 0.000 0.241 14 R C 1.307 177.645 176.300 0.064 0.000 0.914 14 R CA 0.387 56.506 56.100 0.032 0.000 1.071 14 R CB 0.259 30.568 30.300 0.015 0.000 1.116 14 R HN 0.535 nan 8.270 nan 0.000 0.524 15 G N 1.811 110.673 108.800 0.103 0.000 2.136 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 15 G C -0.340 174.732 174.900 0.287 0.000 0.989 15 G CA -0.268 44.934 45.100 0.169 0.000 0.682 15 G HN 0.253 nan 8.290 nan 0.000 0.522 16 N N 0.864 119.668 118.700 0.172 0.000 2.456 16 N HA 0.530 5.270 4.740 0.000 0.000 0.296 16 N C -2.806 172.641 175.510 -0.105 0.000 1.102 16 N CA -1.488 51.601 53.050 0.065 0.000 0.924 16 N CB 1.714 40.205 38.487 0.006 0.000 1.186 16 N HN 0.002 nan 8.380 nan 0.000 0.492 17 P HA 0.119 nan 4.420 nan 0.000 0.269 17 P C -0.171 176.870 177.300 -0.431 0.000 1.215 17 P CA 0.243 62.903 63.100 -0.734 0.000 0.780 17 P CB 0.702 31.738 31.700 -1.107 0.000 0.898 18 T N 0.648 114.971 114.554 -0.385 0.000 2.816 18 T HA 0.422 4.772 4.350 0.000 0.000 0.299 18 T C -1.309 173.247 174.700 -0.240 0.000 1.230 18 T CA -0.573 61.378 62.100 -0.248 0.000 1.007 18 T CB 0.775 69.551 68.868 -0.152 0.000 1.289 18 T HN -0.043 nan 8.240 nan 0.000 0.508 19 V N 2.632 122.436 119.914 -0.183 0.000 2.481 19 V HA 0.546 4.666 4.120 0.000 0.000 0.286 19 V C 0.146 176.162 176.094 -0.131 0.000 1.042 19 V CA -0.485 61.713 62.300 -0.170 0.000 0.928 19 V CB 1.325 33.056 31.823 -0.154 0.000 0.986 19 V HN 0.861 nan 8.190 nan 0.000 0.462 20 E N 3.672 123.797 120.200 -0.125 0.000 2.187 20 E HA 0.643 4.993 4.350 0.000 0.000 0.268 20 E C -1.682 174.865 176.600 -0.088 0.000 0.896 20 E CA -0.487 55.865 56.400 -0.081 0.000 0.766 20 E CB 2.039 31.710 29.700 -0.048 0.000 1.142 20 E HN 0.455 nan 8.360 nan 0.000 0.408 21 V N 3.976 123.853 119.914 -0.062 0.000 2.628 21 V HA 0.389 4.509 4.120 0.000 0.000 0.306 21 V C -0.575 175.523 176.094 0.007 0.000 1.045 21 V CA -0.691 61.573 62.300 -0.060 0.000 0.905 21 V CB 1.889 33.661 31.823 -0.085 0.000 0.997 21 V HN 0.760 nan 8.190 nan 0.000 0.436 22 E N 3.569 123.799 120.200 0.049 0.000 2.224 22 E HA 0.576 4.926 4.350 0.000 0.000 0.265 22 E C -1.322 175.333 176.600 0.092 0.000 0.878 22 E CA -0.585 55.869 56.400 0.090 0.000 0.759 22 E CB 2.912 32.690 29.700 0.130 0.000 1.164 22 E HN 0.505 nan 8.360 nan 0.000 0.414 23 L N 2.379 123.670 121.223 0.112 0.000 2.356 23 L HA 0.496 4.836 4.340 0.000 0.000 0.277 23 L C -1.023 175.971 176.870 0.206 0.000 0.996 23 L CA -0.281 54.638 54.840 0.132 0.000 0.822 23 L CB 1.762 43.882 42.059 0.102 0.000 1.256 23 L HN 0.469 nan 8.230 nan 0.000 0.413 24 T N 2.481 117.126 114.554 0.153 0.000 2.794 24 T HA 0.634 4.984 4.350 0.000 0.000 0.280 24 T C -0.077 174.725 174.700 0.169 0.000 0.987 24 T CA -0.407 61.778 62.100 0.141 0.000 0.993 24 T CB 1.479 70.386 68.868 0.065 0.000 0.939 24 T HN 0.773 nan 8.240 nan 0.000 0.449 25 T N -1.223 113.456 114.554 0.207 0.000 2.804 25 T HA 0.396 4.746 4.350 0.000 0.000 0.290 25 T C 0.935 175.718 174.700 0.138 0.000 1.099 25 T CA -0.894 61.307 62.100 0.167 0.000 1.011 25 T CB 1.548 70.513 68.868 0.161 0.000 1.291 25 T HN 0.477 nan 8.240 nan 0.000 0.523 26 E N 0.302 120.560 120.200 0.097 0.000 2.515 26 E HA -0.060 4.290 4.350 0.000 0.000 0.201 26 E C 0.984 177.638 176.600 0.089 0.000 1.071 26 E CA 0.771 57.213 56.400 0.070 0.000 0.880 26 E CB -0.127 29.599 29.700 0.045 0.000 0.828 26 E HN 0.706 nan 8.360 nan 0.000 0.540 27 K N 0.223 120.720 120.400 0.161 0.000 2.358 27 K HA 0.237 4.557 4.320 0.000 0.000 0.197 27 K C 0.473 177.185 176.600 0.187 0.000 1.025 27 K CA 0.397 56.799 56.287 0.193 0.000 1.104 27 K CB 1.009 33.640 32.500 0.218 0.000 0.855 27 K HN 0.273 nan 8.250 nan 0.000 0.531 28 G N 0.158 109.027 108.800 0.115 0.000 2.298 28 G HA2 -0.111 3.849 3.960 0.000 0.000 0.309 28 G HA3 -0.111 3.849 3.960 0.000 0.000 0.309 28 G C -1.555 173.150 174.900 -0.326 0.000 1.279 28 G CA -1.007 44.000 45.100 -0.155 0.000 1.042 28 G HN -0.121 nan 8.290 nan 0.000 0.480 29 V N 0.655 120.217 119.914 -0.587 0.000 2.370 29 V HA 0.686 4.806 4.120 0.000 0.000 0.283 29 V C -0.652 174.918 176.094 -0.873 0.000 1.023 29 V CA -0.355 61.662 62.300 -0.472 0.000 0.857 29 V CB 0.858 32.549 31.823 -0.221 0.000 0.985 29 V HN 0.556 nan 8.190 nan 0.000 0.443 30 F N 4.067 124.032 119.950 0.024 0.000 2.444 30 F HA 0.675 5.203 4.527 0.000 0.000 0.342 30 F C 0.323 176.139 175.800 0.028 0.000 1.121 30 F CA -0.541 57.476 58.000 0.029 0.000 0.997 30 F CB 1.502 40.521 39.000 0.030 0.000 1.130 30 F HN 0.368 nan 8.300 nan 0.000 0.454 31 R N 1.628 122.216 120.500 0.145 0.000 2.778 31 R HA 0.806 5.146 4.340 0.000 0.000 0.277 31 R C -1.027 175.332 176.300 0.097 0.000 0.977 31 R CA -0.513 55.643 56.100 0.093 0.000 0.950 31 R CB 1.838 32.168 30.300 0.051 0.000 1.165 31 R HN 0.802 nan 8.270 nan 0.000 0.474 32 S N 3.606 119.334 115.700 0.047 0.000 2.546 32 S HA 0.582 5.052 4.470 0.000 0.000 0.274 32 S C -0.746 173.847 174.600 -0.012 0.000 1.121 32 S CA -0.875 57.336 58.200 0.018 0.000 0.887 32 S CB 1.357 64.534 63.200 -0.038 0.000 1.094 32 S HN 0.536 nan 8.310 nan 0.000 0.474 33 I N 2.295 122.859 120.570 -0.009 0.000 2.447 33 I HA 0.435 4.605 4.170 0.000 0.000 0.287 33 I C -0.708 175.385 176.117 -0.039 0.000 1.023 33 I CA -1.172 60.114 61.300 -0.023 0.000 1.083 33 I CB 2.045 40.044 38.000 -0.002 0.000 1.245 33 I HN 0.426 nan 8.210 nan 0.000 0.434 34 V N 7.724 127.599 119.914 -0.065 0.000 2.546 34 V HA 0.303 4.423 4.120 0.000 0.000 0.284 34 V C -1.889 174.172 176.094 -0.054 0.000 1.050 34 V CA -1.327 60.930 62.300 -0.072 0.000 0.981 34 V CB 1.067 32.836 31.823 -0.090 0.000 0.990 34 V HN 0.584 nan 8.190 nan 0.000 0.474 35 P HA 0.257 nan 4.420 nan 0.000 0.276 35 P C -0.458 176.814 177.300 -0.047 0.000 1.252 35 P CA -0.450 62.632 63.100 -0.031 0.000 0.802 35 P CB 0.614 32.308 31.700 -0.010 0.000 1.035 36 S N -0.338 115.333 115.700 -0.049 0.000 2.580 36 S HA 0.543 5.014 4.470 0.000 0.000 0.274 36 S C 0.814 175.388 174.600 -0.044 0.000 1.329 36 S CA 0.164 58.331 58.200 -0.054 0.000 1.036 36 S CB 0.432 63.599 63.200 -0.055 0.000 0.919 36 S HN 0.709 nan 8.310 nan 0.000 0.515 37 G N 0.517 109.292 108.800 -0.042 0.000 3.302 37 G HA2 0.730 4.690 3.960 0.000 0.000 0.170 37 G HA3 0.730 4.690 3.960 0.000 0.000 0.170 37 G C -1.199 173.687 174.900 -0.025 0.000 1.119 37 G CA -0.284 44.798 45.100 -0.031 0.000 0.826 37 G HN 0.913 nan 8.290 nan 0.000 0.646 38 A N -0.550 122.258 122.820 -0.021 0.000 2.342 38 A HA 0.615 4.935 4.320 0.000 0.000 0.323 38 A C 0.631 178.203 177.584 -0.020 0.000 1.125 38 A CA 0.353 52.380 52.037 -0.016 0.000 0.785 38 A CB 1.684 20.678 19.000 -0.010 0.000 1.221 38 A HN 1.341 nan 8.150 nan 0.000 0.463 39 S N 0.467 116.156 115.700 -0.017 0.000 2.523 39 S HA 0.236 4.706 4.470 0.000 0.000 0.217 39 S C 0.383 174.974 174.600 -0.015 0.000 0.996 39 S CA 0.339 58.529 58.200 -0.017 0.000 0.921 39 S CB 0.174 63.365 63.200 -0.016 0.000 0.829 39 S HN 0.590 nan 8.310 nan 0.000 0.495 40 T N 1.378 115.924 114.554 -0.015 0.000 2.890 40 T HA 0.689 5.039 4.350 0.000 0.000 0.295 40 T C -0.634 174.052 174.700 -0.023 0.000 0.993 40 T CA -0.433 61.656 62.100 -0.018 0.000 0.979 40 T CB 1.359 70.220 68.868 -0.011 0.000 0.967 40 T HN 0.481 nan 8.240 nan 0.000 0.441 41 G N 2.019 110.797 108.800 -0.037 0.000 2.552 41 G HA2 0.506 4.466 3.960 0.000 0.000 0.288 41 G HA3 0.506 4.466 3.960 0.000 0.000 0.288 41 G C -1.209 173.637 174.900 -0.091 0.000 1.358 41 G CA -0.437 44.635 45.100 -0.046 0.000 1.305 41 G HN 0.719 nan 8.290 nan 0.000 0.602 42 V N 3.411 123.237 119.914 -0.147 0.000 2.607 42 V HA 0.500 4.620 4.120 0.000 0.000 0.289 42 V C 1.241 177.109 176.094 -0.377 0.000 1.053 42 V CA 0.485 62.568 62.300 -0.361 0.000 0.996 42 V CB 0.146 31.706 31.823 -0.439 0.000 0.995 42 V HN 1.102 nan 8.190 nan 0.000 0.476 43 H N 1.791 120.861 119.070 -0.000 0.000 3.612 43 H HA -0.175 4.381 4.556 0.000 0.000 0.212 43 H C 0.385 175.709 175.328 -0.007 0.000 1.041 43 H CA 1.343 57.390 56.048 -0.002 0.000 1.205 43 H CB -1.213 28.552 29.762 0.005 0.000 1.159 43 H HN 0.919 nan 8.280 nan 0.000 0.323 44 E N 0.666 120.894 120.200 0.047 0.000 2.393 44 E HA 0.756 5.106 4.350 0.000 0.000 0.273 44 E C -0.596 176.005 176.600 0.001 0.000 0.918 44 E CA -0.715 55.703 56.400 0.030 0.000 0.773 44 E CB 1.970 31.687 29.700 0.029 0.000 1.275 44 E HN 0.240 nan 8.360 nan 0.000 0.451 45 A N 3.001 125.820 122.820 -0.003 0.000 2.488 45 A HA 0.316 4.636 4.320 0.000 0.000 0.249 45 A C 0.009 177.581 177.584 -0.020 0.000 1.083 45 A CA -0.212 51.817 52.037 -0.014 0.000 0.768 45 A CB -0.129 18.861 19.000 -0.016 0.000 1.017 45 A HN 0.530 nan 8.150 nan 0.000 0.496 46 L N 2.742 123.950 121.223 -0.024 0.000 2.275 46 L HA 0.331 4.671 4.340 0.000 0.000 0.288 46 L C 0.852 177.704 176.870 -0.030 0.000 1.046 46 L CA -0.414 54.410 54.840 -0.026 0.000 0.805 46 L CB 1.127 43.170 42.059 -0.026 0.000 1.193 46 L HN 0.933 nan 8.230 nan 0.000 0.426 47 E N 4.629 124.810 120.200 -0.032 0.000 2.343 47 E HA 0.279 4.629 4.350 0.000 0.000 0.269 47 E C -0.878 175.701 176.600 -0.035 0.000 1.047 47 E CA -0.725 55.651 56.400 -0.040 0.000 0.874 47 E CB 1.747 31.418 29.700 -0.047 0.000 1.033 47 E HN 0.560 nan 8.360 nan 0.000 0.409 48 M N 3.771 123.349 119.600 -0.036 0.000 2.113 48 M HA 0.290 4.770 4.480 0.000 0.000 0.352 48 M C -0.970 175.312 176.300 -0.029 0.000 1.170 48 M CA -0.580 54.710 55.300 -0.017 0.000 1.053 48 M CB 0.667 33.268 32.600 0.002 0.000 1.601 48 M HN 0.395 nan 8.290 nan 0.000 0.459 49 R N 3.231 123.722 120.500 -0.014 0.000 2.514 49 R HA 0.250 4.590 4.340 0.000 0.000 0.301 49 R C 0.072 176.371 176.300 -0.001 0.000 0.962 49 R CA -0.574 55.505 56.100 -0.035 0.000 0.882 49 R CB 1.181 31.464 30.300 -0.029 0.000 1.143 49 R HN 0.725 nan 8.270 nan 0.000 0.452 50 D N 1.162 121.516 120.400 -0.076 0.000 2.149 50 D HA -0.077 4.563 4.640 0.000 0.000 0.198 50 D C 1.166 177.481 176.300 0.026 0.000 0.990 50 D CA 1.860 55.785 54.000 -0.125 0.000 0.839 50 D CB 0.123 40.754 40.800 -0.282 0.000 0.948 50 D HN 0.897 nan 8.370 nan 0.000 0.460 51 G N 0.930 109.747 108.800 0.029 0.000 2.162 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 51 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 51 G C 0.015 174.947 174.900 0.053 0.000 0.976 51 G CA 0.394 45.522 45.100 0.047 0.000 0.655 51 G HN 0.423 nan 8.290 nan 0.000 0.533 52 D N 0.507 120.941 120.400 0.056 0.000 2.422 52 D HA 0.385 5.025 4.640 0.000 0.000 0.227 52 D C 1.529 177.866 176.300 0.062 0.000 1.190 52 D CA -0.392 53.643 54.000 0.058 0.000 0.905 52 D CB 0.361 41.195 40.800 0.056 0.000 1.034 52 D HN 0.303 nan 8.370 nan 0.000 0.507 53 K N 1.064 121.493 120.400 0.048 0.000 2.286 53 K HA -0.165 4.155 4.320 0.000 0.000 0.203 53 K C 1.830 178.448 176.600 0.031 0.000 1.045 53 K CA 1.412 57.725 56.287 0.043 0.000 0.935 53 K CB 0.072 32.592 32.500 0.032 0.000 0.737 53 K HN 0.417 nan 8.250 nan 0.000 0.460 54 S N 0.119 115.830 115.700 0.018 0.000 2.527 54 S HA 0.008 4.478 4.470 0.000 0.000 0.222 54 S C 0.254 174.827 174.600 -0.045 0.000 0.985 54 S CA 0.146 58.339 58.200 -0.011 0.000 0.921 54 S CB 0.161 63.352 63.200 -0.015 0.000 0.772 54 S HN 0.006 nan 8.310 nan 0.000 0.529 55 K N 0.865 121.259 120.400 -0.009 0.000 2.463 55 K HA 0.170 4.490 4.320 0.000 0.000 0.255 55 K C -0.727 175.986 176.600 0.188 0.000 0.942 55 K CA -0.669 55.579 56.287 -0.066 0.000 0.814 55 K CB 0.872 33.366 32.500 -0.011 0.000 1.122 55 K HN 0.301 nan 8.250 nan 0.000 0.425 56 W N 4.135 125.442 121.300 0.012 0.000 5.950 56 W HA -0.271 4.390 4.660 0.000 0.000 0.383 56 W C 0.109 176.637 176.519 0.015 0.000 1.418 56 W CA 0.551 57.910 57.345 0.024 0.000 0.994 56 W CB -1.749 27.717 29.460 0.010 0.000 2.552 56 W HN 0.835 nan 8.180 nan 0.000 1.551 57 M N -2.046 117.658 119.600 0.174 0.000 2.818 57 M HA -0.257 4.223 4.480 0.000 0.000 0.194 57 M C 1.243 177.608 176.300 0.107 0.000 0.586 57 M CA 2.114 57.483 55.300 0.115 0.000 0.664 57 M CB -2.579 30.086 32.600 0.107 0.000 2.418 57 M HN 0.923 nan 8.290 nan 0.000 0.517 58 G N 0.173 109.049 108.800 0.126 0.000 2.143 58 G HA2 -0.306 3.654 3.960 0.000 0.000 0.249 58 G HA3 -0.306 3.654 3.960 0.000 0.000 0.249 58 G C 0.520 175.462 174.900 0.070 0.000 0.981 58 G CA 0.812 45.967 45.100 0.091 0.000 0.665 58 G HN 0.569 nan 8.290 nan 0.000 0.528 59 K N 0.456 120.907 120.400 0.086 0.000 2.437 59 K HA 0.402 4.722 4.320 0.000 0.000 0.205 59 K C 1.652 178.167 176.600 -0.143 0.000 1.026 59 K CA 0.194 56.475 56.287 -0.009 0.000 1.153 59 K CB 0.649 33.142 32.500 -0.011 0.000 0.863 59 K HN 0.427 nan 8.250 nan 0.000 0.502 60 G N 0.424 109.166 108.800 -0.097 0.000 2.699 60 G HA2 0.169 4.129 3.960 0.000 0.000 0.246 60 G HA3 0.169 4.129 3.960 0.000 0.000 0.246 60 G C 0.572 175.264 174.900 -0.347 0.000 1.219 60 G CA -0.300 44.571 45.100 -0.380 0.000 0.866 60 G HN 0.145 nan 8.290 nan 0.000 0.572 61 V N -0.821 118.831 119.914 -0.437 0.000 3.078 61 V HA 0.309 4.429 4.120 0.000 0.000 0.344 61 V C 1.678 177.615 176.094 -0.262 0.000 1.409 61 V CA -0.139 61.978 62.300 -0.306 0.000 1.146 61 V CB -0.525 31.116 31.823 -0.304 0.000 1.126 61 V HN 0.605 nan 8.190 nan 0.000 0.513 62 L N -0.179 120.877 121.223 -0.279 0.000 2.083 62 L HA -0.110 4.230 4.340 0.000 0.000 0.209 62 L C 2.663 179.483 176.870 -0.084 0.000 1.083 62 L CA 2.476 57.208 54.840 -0.180 0.000 0.752 62 L CB -0.779 41.202 42.059 -0.131 0.000 0.899 62 L HN 0.508 nan 8.230 nan 0.000 0.433 63 H N -0.533 118.505 119.070 -0.055 0.000 2.326 63 H HA -0.103 4.453 4.556 0.000 0.000 0.301 63 H C 2.402 177.692 175.328 -0.064 0.000 1.081 63 H CA 0.809 56.830 56.048 -0.045 0.000 1.334 63 H CB -0.002 29.739 29.762 -0.035 0.000 1.385 63 H HN 0.374 nan 8.280 nan 0.000 0.504 64 A N 0.767 123.610 122.820 0.037 0.000 1.892 64 A HA -0.188 4.132 4.320 0.000 0.000 0.218 64 A C 2.591 180.135 177.584 -0.067 0.000 1.188 64 A CA 1.917 53.934 52.037 -0.034 0.000 0.631 64 A CB -0.955 17.998 19.000 -0.078 0.000 0.822 64 A HN 0.232 nan 8.150 nan 0.000 0.447 65 V N -0.169 119.687 119.914 -0.096 0.000 2.427 65 V HA -0.262 3.858 4.120 0.000 0.000 0.248 65 V C 2.438 178.476 176.094 -0.094 0.000 1.051 65 V CA 2.379 64.601 62.300 -0.130 0.000 1.048 65 V CB -0.658 31.066 31.823 -0.164 0.000 0.666 65 V HN 0.563 nan 8.190 nan 0.000 0.456 66 K N 0.091 120.470 120.400 -0.035 0.000 2.057 66 K HA -0.143 4.177 4.320 0.000 0.000 0.206 66 K C 2.088 178.681 176.600 -0.010 0.000 1.050 66 K CA 1.472 57.755 56.287 -0.006 0.000 0.935 66 K CB -0.293 32.231 32.500 0.040 0.000 0.715 66 K HN 0.378 nan 8.250 nan 0.000 0.439 67 N N 0.577 119.270 118.700 -0.011 0.000 2.094 67 N HA -0.156 4.584 4.740 0.000 0.000 0.191 67 N C 1.790 177.287 175.510 -0.021 0.000 1.023 67 N CA 1.190 54.230 53.050 -0.015 0.000 0.857 67 N CB -0.415 38.060 38.487 -0.020 0.000 1.013 67 N HN -0.033 nan 8.380 nan 0.000 0.426 68 V N 1.610 121.495 119.914 -0.049 0.000 2.270 68 V HA -0.151 3.970 4.120 0.000 0.000 0.245 68 V C 1.917 177.987 176.094 -0.039 0.000 1.043 68 V CA 1.408 63.671 62.300 -0.061 0.000 1.014 68 V CB -0.502 31.253 31.823 -0.114 0.000 0.645 68 V HN 0.282 nan 8.190 nan 0.000 0.447 69 N N 0.456 119.122 118.700 -0.056 0.000 2.106 69 N HA -0.134 4.606 4.740 0.000 0.000 0.188 69 N C 1.505 177.033 175.510 0.030 0.000 1.029 69 N CA 1.681 54.723 53.050 -0.014 0.000 0.848 69 N CB -0.360 38.103 38.487 -0.040 0.000 1.007 69 N HN 0.457 nan 8.380 nan 0.000 0.423 70 D N -0.585 119.828 120.400 0.022 0.000 2.327 70 D HA 0.077 4.717 4.640 0.000 0.000 0.205 70 D C 1.755 178.078 176.300 0.039 0.000 0.989 70 D CA 0.260 54.280 54.000 0.034 0.000 0.873 70 D CB 0.566 41.382 40.800 0.026 0.000 0.955 70 D HN 0.041 nan 8.370 nan 0.000 0.515 71 V N 0.088 120.023 119.914 0.035 0.000 2.840 71 V HA 0.084 4.204 4.120 0.000 0.000 0.234 71 V C 2.285 178.429 176.094 0.083 0.000 1.159 71 V CA 0.146 62.472 62.300 0.043 0.000 1.194 71 V CB 0.080 31.911 31.823 0.015 0.000 0.971 71 V HN -0.007 nan 8.190 nan 0.000 0.494 72 I N 1.055 121.676 120.570 0.084 0.000 2.133 72 I HA -0.169 4.001 4.170 0.000 0.000 0.238 72 I C 2.790 179.049 176.117 0.238 0.000 1.074 72 I CA 1.553 62.953 61.300 0.166 0.000 1.342 72 I CB -0.650 37.407 38.000 0.095 0.000 1.053 72 I HN 0.285 nan 8.210 nan 0.000 0.404 73 A N 1.748 124.653 122.820 0.141 0.000 1.881 73 A HA -0.219 4.101 4.320 0.000 0.000 0.219 73 A C 0.200 177.900 177.584 0.193 0.000 1.215 73 A CA 2.714 54.839 52.037 0.146 0.000 0.648 73 A CB -2.331 16.727 19.000 0.096 0.000 0.832 73 A HN 0.331 nan 8.150 nan 0.000 0.455 74 P HA -0.090 nan 4.420 nan 0.000 0.215 74 P C 1.635 179.029 177.300 0.157 0.000 1.157 74 P CA 2.027 65.205 63.100 0.131 0.000 0.863 74 P CB -0.282 31.476 31.700 0.096 0.000 0.787 75 A N -0.672 122.279 122.820 0.219 0.000 1.902 75 A HA -0.181 4.139 4.320 0.000 0.000 0.217 75 A C 2.200 179.952 177.584 0.279 0.000 1.181 75 A CA 1.353 53.573 52.037 0.305 0.000 0.623 75 A CB -1.860 17.375 19.000 0.391 0.000 0.818 75 A HN 0.113 nan 8.150 nan 0.000 0.443 76 F N 0.317 120.360 119.950 0.155 0.000 2.102 76 F HA -0.152 4.375 4.527 0.000 0.000 0.298 76 F C 2.372 178.066 175.800 -0.177 0.000 1.105 76 F CA 1.953 59.878 58.000 -0.124 0.000 1.239 76 F CB -0.296 38.740 39.000 0.060 0.000 0.991 76 F HN 0.038 nan 8.300 nan 0.000 0.474 77 V N 0.340 120.334 119.914 0.134 0.000 2.261 77 V HA -0.339 3.781 4.120 0.000 0.000 0.246 77 V C 2.343 178.398 176.094 -0.064 0.000 1.047 77 V CA 2.342 64.673 62.300 0.053 0.000 1.015 77 V CB -0.566 31.318 31.823 0.102 0.000 0.642 77 V HN 0.250 nan 8.190 nan 0.000 0.446 78 K N 0.026 120.400 120.400 -0.043 0.000 2.097 78 K HA -0.115 4.205 4.320 0.000 0.000 0.206 78 K C 2.176 178.695 176.600 -0.135 0.000 1.049 78 K CA 1.404 57.658 56.287 -0.055 0.000 0.933 78 K CB -0.465 32.034 32.500 -0.002 0.000 0.717 78 K HN 0.490 nan 8.250 nan 0.000 0.442 79 A N 1.336 123.994 122.820 -0.270 0.000 2.076 79 A HA -0.203 4.117 4.320 0.000 0.000 0.220 79 A C 0.764 178.130 177.584 -0.363 0.000 1.160 79 A CA 1.310 53.109 52.037 -0.396 0.000 0.653 79 A CB -0.614 17.828 19.000 -0.929 0.000 0.801 79 A HN 0.588 nan 8.150 nan 0.000 0.455 80 N N -1.841 116.654 118.700 -0.341 0.000 2.738 80 N HA -0.149 4.591 4.740 0.000 0.000 0.249 80 N C -0.716 174.620 175.510 -0.290 0.000 1.047 80 N CA 0.633 53.534 53.050 -0.250 0.000 0.707 80 N CB -1.750 36.650 38.487 -0.146 0.000 0.937 80 N HN 0.501 nan 8.380 nan 0.000 0.545 81 I N 0.202 120.499 120.570 -0.456 0.000 2.519 81 I HA 0.080 4.250 4.170 0.000 0.000 0.287 81 I C 0.785 176.779 176.117 -0.206 0.000 1.047 81 I CA -0.423 60.650 61.300 -0.379 0.000 1.381 81 I CB 0.636 38.269 38.000 -0.612 0.000 1.417 81 I HN 0.250 nan 8.210 nan 0.000 0.540 82 D N 5.180 125.508 120.400 -0.121 0.000 2.338 82 D HA 0.060 4.700 4.640 0.000 0.000 0.255 82 D C 1.113 177.400 176.300 -0.022 0.000 1.237 82 D CA -0.346 53.617 54.000 -0.061 0.000 0.883 82 D CB 1.204 41.977 40.800 -0.045 0.000 1.087 82 D HN 0.362 nan 8.370 nan 0.000 0.485 83 V N 2.082 121.995 119.914 -0.001 0.000 2.568 83 V HA -0.197 3.923 4.120 0.000 0.000 0.253 83 V C 1.764 177.883 176.094 0.041 0.000 1.072 83 V CA 1.764 64.087 62.300 0.039 0.000 1.084 83 V CB -0.745 31.088 31.823 0.016 0.000 0.676 83 V HN 0.428 nan 8.190 nan 0.000 0.469 84 S N 0.156 115.860 115.700 0.006 0.000 2.423 84 S HA -0.092 4.378 4.470 0.000 0.000 0.231 84 S C 1.109 175.779 174.600 0.116 0.000 1.014 84 S CA 1.296 59.525 58.200 0.048 0.000 0.965 84 S CB -0.485 62.721 63.200 0.011 0.000 0.785 84 S HN 0.788 nan 8.310 nan 0.000 0.495 85 D N 1.199 121.639 120.400 0.066 0.000 2.522 85 D HA 0.210 4.850 4.640 0.000 0.000 0.218 85 D C 0.990 177.335 176.300 0.076 0.000 1.149 85 D CA -0.200 53.836 54.000 0.059 0.000 0.981 85 D CB 0.564 41.379 40.800 0.025 0.000 1.041 85 D HN -0.001 nan 8.370 nan 0.000 0.518 86 Q N 3.067 122.924 119.800 0.096 0.000 2.077 86 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 86 Q C 1.467 177.516 176.000 0.083 0.000 0.989 86 Q CA 1.796 57.658 55.803 0.098 0.000 0.853 86 Q CB 0.180 28.966 28.738 0.079 0.000 0.907 86 Q HN 0.370 nan 8.270 nan 0.000 0.418 87 K N -0.665 119.771 120.400 0.060 0.000 2.057 87 K HA -0.105 4.215 4.320 0.000 0.000 0.207 87 K C 2.039 178.679 176.600 0.068 0.000 1.049 87 K CA 1.127 57.447 56.287 0.054 0.000 0.931 87 K CB -0.276 32.246 32.500 0.037 0.000 0.714 87 K HN 0.294 nan 8.250 nan 0.000 0.440 88 A N 1.164 124.021 122.820 0.061 0.000 1.930 88 A HA -0.102 4.218 4.320 0.000 0.000 0.217 88 A C 2.397 180.046 177.584 0.108 0.000 1.175 88 A CA 1.215 53.288 52.037 0.061 0.000 0.627 88 A CB -0.572 18.439 19.000 0.017 0.000 0.815 88 A HN 0.057 nan 8.150 nan 0.000 0.443 89 V N 0.671 120.661 119.914 0.125 0.000 2.261 89 V HA -0.258 3.862 4.120 0.000 0.000 0.246 89 V C 2.210 178.477 176.094 0.289 0.000 1.047 89 V CA 2.410 64.851 62.300 0.234 0.000 1.015 89 V CB -0.766 31.201 31.823 0.239 0.000 0.642 89 V HN 0.504 nan 8.190 nan 0.000 0.446 90 D N -0.241 120.267 120.400 0.180 0.000 2.117 90 D HA -0.138 4.502 4.640 0.000 0.000 0.198 90 D C 1.939 178.307 176.300 0.113 0.000 0.982 90 D CA 1.251 55.328 54.000 0.128 0.000 0.828 90 D CB -0.366 40.482 40.800 0.080 0.000 0.967 90 D HN 0.402 nan 8.370 nan 0.000 0.464 91 D N -0.211 120.256 120.400 0.113 0.000 2.117 91 D HA -0.126 4.514 4.640 0.000 0.000 0.198 91 D C 1.821 178.182 176.300 0.102 0.000 0.982 91 D CA 0.315 54.364 54.000 0.082 0.000 0.828 91 D CB -0.425 40.417 40.800 0.070 0.000 0.967 91 D HN 0.177 nan 8.370 nan 0.000 0.464 92 F N 1.496 121.465 119.950 0.032 0.000 2.046 92 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 92 F C 2.178 178.017 175.800 0.066 0.000 1.123 92 F CA 1.286 59.306 58.000 0.034 0.000 1.199 92 F CB -0.469 38.534 39.000 0.005 0.000 0.972 92 F HN -0.122 nan 8.300 nan 0.000 0.474 93 L N 0.157 121.451 121.223 0.119 0.000 2.021 93 L HA -0.310 4.030 4.340 0.000 0.000 0.215 93 L C 2.555 179.366 176.870 -0.098 0.000 1.074 93 L CA 1.881 56.730 54.840 0.014 0.000 0.760 93 L CB -0.803 41.338 42.059 0.137 0.000 0.889 93 L HN 0.264 nan 8.230 nan 0.000 0.433 94 I N -0.463 120.073 120.570 -0.056 0.000 2.179 94 I HA -0.316 3.854 4.170 0.000 0.000 0.242 94 I C 2.820 178.878 176.117 -0.099 0.000 1.088 94 I CA 1.702 62.966 61.300 -0.059 0.000 1.357 94 I CB -0.373 37.613 38.000 -0.024 0.000 1.051 94 I HN 0.393 nan 8.210 nan 0.000 0.409 95 S N 0.985 116.604 115.700 -0.134 0.000 2.399 95 S HA -0.178 4.292 4.470 0.000 0.000 0.231 95 S C 2.004 176.484 174.600 -0.202 0.000 1.022 95 S CA 0.828 58.939 58.200 -0.148 0.000 0.983 95 S CB -0.639 62.483 63.200 -0.130 0.000 0.803 95 S HN 0.326 nan 8.310 nan 0.000 0.480 96 L N 2.175 123.212 121.223 -0.311 0.000 2.056 96 L HA 0.035 4.375 4.340 0.000 0.000 0.207 96 L C 2.154 178.931 176.870 -0.155 0.000 1.078 96 L CA 2.245 56.912 54.840 -0.289 0.000 0.749 96 L CB -0.885 40.920 42.059 -0.424 0.000 0.901 96 L HN 0.428 nan 8.230 nan 0.000 0.433 97 D N -1.207 119.117 120.400 -0.127 0.000 2.077 97 D HA -0.045 4.595 4.640 0.000 0.000 0.196 97 D C 1.646 177.904 176.300 -0.070 0.000 0.986 97 D CA 1.766 55.717 54.000 -0.082 0.000 0.829 97 D CB -0.086 40.674 40.800 -0.065 0.000 0.983 97 D HN 0.401 nan 8.370 nan 0.000 0.453 98 G N -0.502 108.257 108.800 -0.069 0.000 2.159 98 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 98 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 98 G C 0.451 175.326 174.900 -0.042 0.000 0.977 98 G CA 1.039 46.105 45.100 -0.055 0.000 0.652 98 G HN 0.782 nan 8.290 nan 0.000 0.531 99 T N -3.556 110.974 114.554 -0.040 0.000 2.930 99 T HA 0.823 5.173 4.350 0.000 0.000 0.290 99 T C 1.296 175.979 174.700 -0.029 0.000 1.052 99 T CA 0.267 62.348 62.100 -0.032 0.000 1.017 99 T CB 1.915 70.764 68.868 -0.032 0.000 1.137 99 T HN 1.296 nan 8.240 nan 0.000 0.511 100 A N 0.876 123.682 122.820 -0.023 0.000 2.067 100 A HA 0.095 4.415 4.320 0.000 0.000 0.217 100 A C 1.582 179.156 177.584 -0.017 0.000 1.156 100 A CA 1.012 53.038 52.037 -0.018 0.000 0.683 100 A CB -0.960 18.033 19.000 -0.013 0.000 0.808 100 A HN 0.980 nan 8.150 nan 0.000 0.455 101 N N -1.821 116.866 118.700 -0.021 0.000 2.282 101 N HA 0.176 4.916 4.740 0.000 0.000 0.240 101 N C -0.401 175.094 175.510 -0.025 0.000 1.182 101 N CA -0.149 52.888 53.050 -0.021 0.000 0.874 101 N CB 0.122 38.594 38.487 -0.024 0.000 1.126 101 N HN 0.203 nan 8.380 nan 0.000 0.516 102 K N 0.240 120.623 120.400 -0.028 0.000 3.020 102 K HA -0.193 4.127 4.320 0.000 0.000 0.266 102 K C 0.637 177.217 176.600 -0.033 0.000 1.067 102 K CA 0.911 57.179 56.287 -0.032 0.000 0.780 102 K CB -1.930 30.551 32.500 -0.032 0.000 1.220 102 K HN 0.578 nan 8.250 nan 0.000 0.483 103 S N -0.546 115.135 115.700 -0.031 0.000 2.603 103 S HA 0.002 4.472 4.470 0.000 0.000 0.220 103 S C 1.578 176.159 174.600 -0.032 0.000 0.967 103 S CA 0.202 58.384 58.200 -0.030 0.000 0.920 103 S CB 0.405 63.587 63.200 -0.029 0.000 0.773 103 S HN 0.248 nan 8.310 nan 0.000 0.529 104 K N 1.994 122.373 120.400 -0.036 0.000 2.063 104 K HA 0.273 4.593 4.320 0.000 0.000 0.204 104 K C 1.742 178.318 176.600 -0.039 0.000 1.039 104 K CA 1.112 57.376 56.287 -0.039 0.000 0.957 104 K CB -0.608 31.866 32.500 -0.043 0.000 0.764 104 K HN 0.488 nan 8.250 nan 0.000 0.447 105 L N -0.565 120.634 121.223 -0.040 0.000 2.354 105 L HA 0.233 4.573 4.340 0.000 0.000 0.212 105 L C 0.621 177.471 176.870 -0.033 0.000 1.091 105 L CA 0.281 55.099 54.840 -0.037 0.000 0.828 105 L CB 0.046 42.081 42.059 -0.040 0.000 0.973 105 L HN 0.390 nan 8.230 nan 0.000 0.461 106 G N -0.475 108.304 108.800 -0.035 0.000 3.067 106 G HA2 -0.018 3.942 3.960 0.000 0.000 0.686 106 G HA3 -0.018 3.942 3.960 0.000 0.000 0.686 106 G C 0.484 175.359 174.900 -0.043 0.000 1.119 106 G CA -0.369 44.709 45.100 -0.036 0.000 0.790 106 G HN 0.129 nan 8.290 nan 0.000 0.605 107 A N 2.004 124.799 122.820 -0.042 0.000 1.978 107 A HA -0.123 4.197 4.320 0.000 0.000 0.220 107 A C 2.339 179.889 177.584 -0.057 0.000 1.170 107 A CA 2.464 54.475 52.037 -0.044 0.000 0.636 107 A CB -0.447 18.530 19.000 -0.039 0.000 0.810 107 A HN 1.635 nan 8.150 nan 0.000 0.448 108 N N 0.980 119.642 118.700 -0.063 0.000 2.171 108 N HA -0.011 4.729 4.740 0.000 0.000 0.184 108 N C 1.665 177.123 175.510 -0.085 0.000 1.021 108 N CA 1.855 54.858 53.050 -0.079 0.000 0.854 108 N CB -1.020 37.414 38.487 -0.088 0.000 0.994 108 N HN 0.358 nan 8.380 nan 0.000 0.426 109 A N 1.343 124.117 122.820 -0.076 0.000 1.877 109 A HA 0.019 4.339 4.320 0.000 0.000 0.216 109 A C 2.432 179.970 177.584 -0.076 0.000 1.186 109 A CA 1.254 53.244 52.037 -0.078 0.000 0.620 109 A CB -0.840 18.123 19.000 -0.061 0.000 0.822 109 A HN 0.283 nan 8.150 nan 0.000 0.443 110 I N -1.000 119.533 120.570 -0.062 0.000 2.202 110 I HA -0.201 3.969 4.170 0.000 0.000 0.242 110 I C 2.427 178.505 176.117 -0.065 0.000 1.091 110 I CA 1.119 62.389 61.300 -0.051 0.000 1.368 110 I CB -0.278 37.700 38.000 -0.036 0.000 1.058 110 I HN 0.375 nan 8.210 nan 0.000 0.410 111 L N 1.274 122.452 121.223 -0.076 0.000 2.012 111 L HA -0.126 4.214 4.340 0.000 0.000 0.210 111 L C 2.376 179.170 176.870 -0.126 0.000 1.073 111 L CA 2.278 57.059 54.840 -0.100 0.000 0.748 111 L CB -1.284 40.714 42.059 -0.102 0.000 0.891 111 L HN 0.225 nan 8.230 nan 0.000 0.431 112 G N -1.099 107.630 108.800 -0.118 0.000 2.476 112 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 112 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 112 G C 1.495 176.321 174.900 -0.123 0.000 1.164 112 G CA 1.339 46.367 45.100 -0.121 0.000 0.768 112 G HN 0.371 nan 8.290 nan 0.000 0.560 113 V N 0.658 120.492 119.914 -0.134 0.000 2.379 113 V HA -0.144 3.976 4.120 0.000 0.000 0.245 113 V C 2.983 178.996 176.094 -0.135 0.000 1.044 113 V CA 2.086 64.277 62.300 -0.181 0.000 1.036 113 V CB -0.407 31.256 31.823 -0.266 0.000 0.664 113 V HN 0.505 nan 8.190 nan 0.000 0.453 114 S N -0.033 115.615 115.700 -0.088 0.000 2.370 114 S HA -0.162 4.308 4.470 0.000 0.000 0.226 114 S C 1.940 176.498 174.600 -0.071 0.000 1.033 114 S CA 1.773 59.948 58.200 -0.042 0.000 1.011 114 S CB -0.313 62.865 63.200 -0.037 0.000 0.852 114 S HN 0.526 nan 8.310 nan 0.000 0.457 115 L N 0.840 121.963 121.223 -0.166 0.000 2.109 115 L HA 0.063 4.403 4.340 0.000 0.000 0.207 115 L C 3.018 179.856 176.870 -0.053 0.000 1.086 115 L CA 0.974 55.660 54.840 -0.257 0.000 0.760 115 L CB -0.782 40.916 42.059 -0.601 0.000 0.910 115 L HN 0.419 nan 8.230 nan 0.000 0.437 116 A N 0.446 123.247 122.820 -0.032 0.000 1.933 116 A HA -0.178 4.142 4.320 0.000 0.000 0.218 116 A C 2.550 180.162 177.584 0.047 0.000 1.175 116 A CA 1.737 53.805 52.037 0.052 0.000 0.628 116 A CB -0.605 18.415 19.000 0.033 0.000 0.814 116 A HN 0.391 nan 8.150 nan 0.000 0.444 117 A N 0.329 123.156 122.820 0.013 0.000 1.933 117 A HA -0.104 4.216 4.320 0.000 0.000 0.218 117 A C 2.509 180.108 177.584 0.025 0.000 1.175 117 A CA 2.331 54.382 52.037 0.023 0.000 0.628 117 A CB -0.950 18.099 19.000 0.082 0.000 0.814 117 A HN 1.045 nan 8.150 nan 0.000 0.444 118 S N -0.238 115.527 115.700 0.107 0.000 2.402 118 S HA -0.159 4.311 4.470 0.000 0.000 0.229 118 S C 1.995 176.675 174.600 0.134 0.000 1.021 118 S CA 1.145 59.481 58.200 0.228 0.000 0.974 118 S CB -0.419 62.983 63.200 0.336 0.000 0.800 118 S HN 0.623 nan 8.310 nan 0.000 0.484 119 R N 1.217 121.761 120.500 0.074 0.000 2.073 119 R HA 0.169 4.509 4.340 0.000 0.000 0.229 119 R C 2.806 178.808 176.300 -0.497 0.000 1.120 119 R CA 1.171 57.261 56.100 -0.016 0.000 0.967 119 R CB -0.739 29.685 30.300 0.206 0.000 0.862 119 R HN 0.565 nan 8.270 nan 0.000 0.436 120 A N 1.341 123.707 122.820 -0.757 0.000 1.902 120 A HA -0.105 4.215 4.320 0.000 0.000 0.217 120 A C 2.356 179.564 177.584 -0.628 0.000 1.181 120 A CA 1.688 53.019 52.037 -1.176 0.000 0.623 120 A CB -0.584 18.050 19.000 -0.610 0.000 0.818 120 A HN 0.390 nan 8.150 nan 0.000 0.443 121 A N -0.098 122.479 122.820 -0.406 0.000 1.873 121 A HA 0.183 4.503 4.320 0.000 0.000 0.215 121 A C 2.536 179.754 177.584 -0.611 0.000 1.186 121 A CA 2.097 53.863 52.037 -0.451 0.000 0.616 121 A CB -1.119 17.649 19.000 -0.386 0.000 0.823 121 A HN 1.066 nan 8.150 nan 0.000 0.442 122 A N -0.057 122.408 122.820 -0.592 0.000 1.908 122 A HA 0.105 4.425 4.320 0.000 0.000 0.218 122 A C 2.523 179.959 177.584 -0.246 0.000 1.181 122 A CA 2.323 54.130 52.037 -0.383 0.000 0.627 122 A CB -1.104 17.799 19.000 -0.161 0.000 0.818 122 A HN 1.107 nan 8.150 nan 0.000 0.445 123 A N -0.336 122.332 122.820 -0.252 0.000 1.883 123 A HA -0.225 4.095 4.320 0.000 0.000 0.217 123 A C 2.037 179.554 177.584 -0.112 0.000 1.186 123 A CA 1.970 53.934 52.037 -0.121 0.000 0.624 123 A CB -0.626 18.328 19.000 -0.077 0.000 0.822 123 A HN 0.697 nan 8.150 nan 0.000 0.444 124 E N -0.129 119.958 120.200 -0.187 0.000 2.118 124 E HA -0.202 4.148 4.350 0.000 0.000 0.195 124 E C 1.765 178.299 176.600 -0.110 0.000 0.992 124 E CA 1.427 57.748 56.400 -0.131 0.000 0.804 124 E CB -0.080 29.523 29.700 -0.161 0.000 0.741 124 E HN 0.590 nan 8.360 nan 0.000 0.458 125 K N -0.108 120.200 120.400 -0.152 0.000 2.418 125 K HA 0.011 4.331 4.320 0.000 0.000 0.195 125 K C 0.376 176.927 176.600 -0.081 0.000 1.035 125 K CA 0.308 56.525 56.287 -0.117 0.000 1.003 125 K CB 0.153 32.567 32.500 -0.143 0.000 0.793 125 K HN 0.143 nan 8.250 nan 0.000 0.494 126 N N 0.679 119.332 118.700 -0.078 0.000 2.783 126 N HA -0.135 4.605 4.740 0.000 0.000 0.247 126 N C -1.061 174.411 175.510 -0.064 0.000 1.089 126 N CA 0.980 53.999 53.050 -0.052 0.000 0.690 126 N CB -1.085 37.383 38.487 -0.033 0.000 0.991 126 N HN 0.135 nan 8.380 nan 0.000 0.552 127 V N -3.221 116.637 119.914 -0.093 0.000 3.114 127 V HA 0.793 4.913 4.120 0.000 0.000 0.308 127 V C -2.554 173.436 176.094 -0.172 0.000 1.168 127 V CA -1.872 60.352 62.300 -0.126 0.000 1.015 127 V CB 2.135 33.889 31.823 -0.115 0.000 1.050 127 V HN -0.169 nan 8.190 nan 0.000 0.433 128 P HA 0.222 nan 4.420 nan 0.000 0.269 128 P C 0.743 177.804 177.300 -0.398 0.000 1.209 128 P CA -0.286 62.581 63.100 -0.388 0.000 0.776 128 P CB 0.725 32.010 31.700 -0.692 0.000 0.876 129 L N 4.038 125.135 121.223 -0.210 0.000 2.021 129 L HA -0.258 4.082 4.340 0.000 0.000 0.215 129 L C 2.203 179.008 176.870 -0.108 0.000 1.074 129 L CA 2.046 56.833 54.840 -0.089 0.000 0.760 129 L CB -1.718 40.319 42.059 -0.036 0.000 0.889 129 L HN 0.520 nan 8.230 nan 0.000 0.433 130 Y N -1.165 119.093 120.300 -0.069 0.000 2.165 130 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 130 Y C 2.508 178.431 175.900 0.038 0.000 1.155 130 Y CA 1.670 59.737 58.100 -0.056 0.000 1.164 130 Y CB -1.222 37.181 38.460 -0.095 0.000 0.978 130 Y HN 0.116 nan 8.280 nan 0.000 0.513 131 K N 0.201 120.352 120.400 -0.415 0.000 2.026 131 K HA -0.284 4.036 4.320 0.000 0.000 0.208 131 K C 2.110 178.739 176.600 0.049 0.000 1.048 131 K CA 1.996 58.252 56.287 -0.052 0.000 0.929 131 K CB -0.657 31.748 32.500 -0.159 0.000 0.713 131 K HN 0.573 nan 8.250 nan 0.000 0.439 132 H N 0.487 119.503 119.070 -0.089 0.000 2.387 132 H HA -0.095 4.461 4.556 0.000 0.000 0.299 132 H C 1.779 177.113 175.328 0.011 0.000 1.099 132 H CA 1.511 57.537 56.048 -0.037 0.000 1.315 132 H CB -0.091 29.638 29.762 -0.054 0.000 1.380 132 H HN 0.057 nan 8.280 nan 0.000 0.513 133 L N 0.183 121.359 121.223 -0.079 0.000 2.141 133 L HA 0.021 4.361 4.340 0.000 0.000 0.209 133 L C 2.616 179.473 176.870 -0.022 0.000 1.094 133 L CA 1.647 56.435 54.840 -0.087 0.000 0.763 133 L CB -1.478 40.563 42.059 -0.031 0.000 0.908 133 L HN 0.469 nan 8.230 nan 0.000 0.437 134 A N -0.825 122.028 122.820 0.055 0.000 1.898 134 A HA -0.175 4.145 4.320 0.000 0.000 0.216 134 A C 2.004 179.597 177.584 0.015 0.000 1.181 134 A CA 1.612 53.693 52.037 0.073 0.000 0.620 134 A CB -0.512 18.596 19.000 0.179 0.000 0.819 134 A HN 0.373 nan 8.150 nan 0.000 0.442 135 D N 0.367 120.771 120.400 0.006 0.000 2.104 135 D HA -0.135 4.505 4.640 0.000 0.000 0.194 135 D C 1.951 178.226 176.300 -0.042 0.000 0.994 135 D CA 1.150 55.147 54.000 -0.005 0.000 0.830 135 D CB -0.414 40.406 40.800 0.033 0.000 0.959 135 D HN 0.447 nan 8.370 nan 0.000 0.452 136 L N 0.838 121.989 121.223 -0.120 0.000 2.131 136 L HA -0.125 4.215 4.340 0.000 0.000 0.210 136 L C 2.226 179.075 176.870 -0.036 0.000 1.092 136 L CA 1.354 56.130 54.840 -0.106 0.000 0.759 136 L CB -0.451 41.491 42.059 -0.195 0.000 0.903 136 L HN 0.073 nan 8.230 nan 0.000 0.435 137 S N -1.662 114.028 115.700 -0.016 0.000 2.556 137 S HA 0.056 4.526 4.470 0.000 0.000 0.216 137 S C 0.807 175.418 174.600 0.018 0.000 0.970 137 S CA -0.364 57.850 58.200 0.023 0.000 0.912 137 S CB 0.038 63.272 63.200 0.058 0.000 0.790 137 S HN 0.306 nan 8.310 nan 0.000 0.504 138 K N 1.012 121.411 120.400 -0.003 0.000 3.071 138 K HA -0.120 4.200 4.320 0.000 0.000 0.265 138 K C -0.549 176.032 176.600 -0.031 0.000 1.060 138 K CA 0.523 56.803 56.287 -0.013 0.000 0.767 138 K CB -2.240 30.256 32.500 -0.008 0.000 1.241 138 K HN 0.408 nan 8.250 nan 0.000 0.486 139 S N 0.553 116.231 115.700 -0.037 0.000 2.601 139 S HA 0.195 4.665 4.470 0.000 0.000 0.271 139 S C 0.313 174.842 174.600 -0.119 0.000 1.305 139 S CA -0.799 57.355 58.200 -0.078 0.000 1.022 139 S CB 1.322 64.487 63.200 -0.058 0.000 0.940 139 S HN 0.259 nan 8.310 nan 0.000 0.525 140 K N 0.816 121.123 120.400 -0.154 0.000 2.382 140 K HA 0.104 4.424 4.320 0.000 0.000 0.275 140 K C 0.908 177.332 176.600 -0.293 0.000 1.009 140 K CA 0.254 56.434 56.287 -0.179 0.000 0.970 140 K CB 0.353 32.756 32.500 -0.162 0.000 0.934 140 K HN 0.737 nan 8.250 nan 0.000 0.479 141 T N -1.506 112.842 114.554 -0.343 0.000 3.040 141 T HA 0.105 4.455 4.350 0.000 0.000 0.266 141 T C -0.266 174.169 174.700 -0.442 0.000 1.005 141 T CA -0.310 61.408 62.100 -0.636 0.000 0.906 141 T CB 0.024 68.653 68.868 -0.399 0.000 1.082 141 T HN 0.386 nan 8.240 nan 0.000 0.531 142 S N 2.117 117.680 115.700 -0.228 0.000 2.652 142 S HA 0.681 5.151 4.470 0.000 0.000 0.252 142 S C -2.806 171.750 174.600 -0.073 0.000 1.219 142 S CA -1.060 57.077 58.200 -0.105 0.000 1.151 142 S CB 1.440 64.615 63.200 -0.042 0.000 1.080 142 S HN 0.228 nan 8.310 nan 0.000 0.481 143 P HA 0.527 nan 4.420 nan 0.000 0.310 143 P C -1.101 176.140 177.300 -0.098 0.000 1.309 143 P CA -0.757 62.338 63.100 -0.009 0.000 0.769 143 P CB 0.445 32.181 31.700 0.060 0.000 1.327 144 Y N -1.504 118.803 120.300 0.012 0.000 2.335 144 Y HA 0.400 4.950 4.550 0.000 0.000 0.323 144 Y C 0.371 176.268 175.900 -0.005 0.000 1.224 144 Y CA -0.395 57.706 58.100 0.000 0.000 1.241 144 Y CB 1.223 39.672 38.460 -0.018 0.000 1.235 144 Y HN -0.110 nan 8.280 nan 0.000 0.492 145 V N 4.721 124.719 119.914 0.140 0.000 2.384 145 V HA 0.317 4.437 4.120 0.000 0.000 0.287 145 V C -0.471 175.678 176.094 0.091 0.000 1.020 145 V CA -0.885 61.470 62.300 0.091 0.000 0.850 145 V CB 1.259 33.106 31.823 0.041 0.000 0.987 145 V HN 0.498 nan 8.190 nan 0.000 0.436 146 L N 8.545 129.843 121.223 0.125 0.000 2.312 146 L HA 0.537 4.877 4.340 0.000 0.000 0.281 146 L C -2.035 174.972 176.870 0.229 0.000 1.070 146 L CA -1.201 53.730 54.840 0.151 0.000 0.805 146 L CB 1.771 43.952 42.059 0.203 0.000 1.174 146 L HN 0.459 nan 8.230 nan 0.000 0.434 147 P HA 0.171 nan 4.420 nan 0.000 0.282 147 P C -0.954 176.583 177.300 0.395 0.000 1.259 147 P CA -0.465 62.775 63.100 0.234 0.000 0.826 147 P CB 1.567 33.382 31.700 0.191 0.000 1.064 148 V N 4.041 124.067 119.914 0.187 0.000 2.455 148 V HA 0.181 4.301 4.120 0.000 0.000 0.273 148 V C -1.720 174.492 176.094 0.197 0.000 1.045 148 V CA -1.412 60.978 62.300 0.150 0.000 0.976 148 V CB 0.508 32.251 31.823 -0.133 0.000 0.993 148 V HN 0.582 nan 8.190 nan 0.000 0.475 149 P HA 0.283 nan 4.420 nan 0.000 0.286 149 P C -0.979 176.303 177.300 -0.031 0.000 1.269 149 P CA -0.364 62.829 63.100 0.154 0.000 0.787 149 P CB 0.612 32.392 31.700 0.135 0.000 0.920 150 F N 3.451 123.359 119.950 -0.071 0.000 2.334 150 F HA 0.296 4.823 4.527 -0.000 0.000 0.365 150 F C 0.676 176.419 175.800 -0.095 0.000 1.124 150 F CA -0.400 57.537 58.000 -0.105 0.000 1.166 150 F CB 0.311 39.238 39.000 -0.122 0.000 1.355 150 F HN 0.041 nan 8.300 nan 0.000 0.532 151 L N 3.828 125.046 121.223 -0.009 0.000 2.313 151 L HA 0.216 4.556 4.340 0.000 0.000 0.282 151 L C 0.716 177.596 176.870 0.016 0.000 1.092 151 L CA -0.330 54.490 54.840 -0.033 0.000 0.831 151 L CB 0.326 42.327 42.059 -0.096 0.000 1.159 151 L HN 0.530 nan 8.230 nan 0.000 0.442 152 N N 2.738 121.454 118.700 0.027 0.000 2.497 152 N HA 0.086 4.826 4.740 0.000 0.000 0.268 152 N C 0.443 176.017 175.510 0.106 0.000 1.171 152 N CA -0.052 53.050 53.050 0.087 0.000 0.948 152 N CB 1.730 40.282 38.487 0.109 0.000 1.069 152 N HN 0.559 nan 8.380 nan 0.000 0.460 153 V N 2.013 122.027 119.914 0.165 0.000 3.350 153 V HA 0.438 4.558 4.120 0.000 0.000 0.246 153 V C 0.369 176.568 176.094 0.175 0.000 1.363 153 V CA -0.043 62.392 62.300 0.225 0.000 1.162 153 V CB 0.077 32.016 31.823 0.193 0.000 0.947 153 V HN 0.512 nan 8.190 nan 0.000 0.454 154 L N 1.446 122.770 121.223 0.168 0.000 2.482 154 L HA 0.639 4.979 4.340 0.000 0.000 0.263 154 L C -1.744 175.263 176.870 0.228 0.000 0.957 154 L CA -0.328 54.580 54.840 0.113 0.000 0.836 154 L CB 2.416 44.452 42.059 -0.039 0.000 1.324 154 L HN 0.371 nan 8.230 nan 0.000 0.406 155 N N 2.426 121.227 118.700 0.168 0.000 2.319 155 N HA 0.834 5.574 4.740 0.000 0.000 0.305 155 N C -0.459 175.167 175.510 0.194 0.000 1.103 155 N CA -0.560 52.632 53.050 0.235 0.000 0.815 155 N CB 2.163 40.779 38.487 0.214 0.000 1.288 155 N HN 0.686 nan 8.380 nan 0.000 0.493 156 G N -0.822 108.128 108.800 0.249 0.000 3.243 156 G HA2 0.726 4.686 3.960 0.000 0.000 0.248 156 G HA3 0.726 4.686 3.960 0.000 0.000 0.248 156 G C 0.209 175.196 174.900 0.144 0.000 1.267 156 G CA -0.240 44.966 45.100 0.176 0.000 0.906 156 G HN 0.801 nan 8.290 nan 0.000 0.592 157 G N -0.365 108.515 108.800 0.132 0.000 2.596 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.295 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.295 157 G C 1.447 176.403 174.900 0.093 0.000 1.240 157 G CA 0.972 46.190 45.100 0.197 0.000 0.985 157 G HN 1.476 nan 8.290 nan 0.000 0.555 158 S N 0.316 116.092 115.700 0.127 0.000 2.500 158 S HA -0.025 4.445 4.470 0.000 0.000 0.239 158 S C 1.389 176.000 174.600 0.018 0.000 0.989 158 S CA 1.664 59.893 58.200 0.048 0.000 0.951 158 S CB -0.314 62.918 63.200 0.054 0.000 0.759 158 S HN 0.595 nan 8.310 nan 0.000 0.523 159 H N 0.168 119.299 119.070 0.101 0.000 2.519 159 H HA 0.582 5.138 4.556 0.000 0.000 0.289 159 H C 0.338 175.689 175.328 0.038 0.000 1.040 159 H CA -0.103 55.984 56.048 0.065 0.000 1.165 159 H CB 0.310 30.115 29.762 0.072 0.000 1.462 159 H HN 0.319 nan 8.280 nan 0.000 0.555 160 A N -0.064 122.820 122.820 0.106 0.000 2.586 160 A HA 0.610 4.930 4.320 0.000 0.000 0.290 160 A C 0.069 177.647 177.584 -0.010 0.000 1.086 160 A CA -0.299 51.763 52.037 0.042 0.000 0.665 160 A CB 0.502 19.520 19.000 0.029 0.000 1.279 160 A HN 0.272 nan 8.150 nan 0.000 0.423 161 G N -1.088 107.696 108.800 -0.027 0.000 2.531 161 G HA2 0.778 4.738 3.960 0.000 0.000 0.281 161 G HA3 0.778 4.738 3.960 0.000 0.000 0.281 161 G C 0.690 175.552 174.900 -0.064 0.000 1.382 161 G CA 0.045 45.118 45.100 -0.046 0.000 1.045 161 G HN 2.545 nan 8.290 nan 0.000 0.533 162 G N -2.685 106.076 108.800 -0.065 0.000 2.712 162 G HA2 0.369 4.329 3.960 0.000 0.000 0.683 162 G HA3 0.369 4.329 3.960 0.000 0.000 0.683 162 G C 0.653 175.497 174.900 -0.093 0.000 1.320 162 G CA 0.351 45.411 45.100 -0.067 0.000 0.847 162 G HN 1.763 nan 8.290 nan 0.000 0.553 163 A N -0.683 122.088 122.820 -0.081 0.000 2.169 163 A HA 0.611 4.931 4.320 0.000 0.000 0.210 163 A C 1.377 178.899 177.584 -0.103 0.000 1.168 163 A CA 1.258 53.234 52.037 -0.102 0.000 0.813 163 A CB 0.014 18.975 19.000 -0.066 0.000 0.861 163 A HN 2.047 nan 8.150 nan 0.000 0.481 164 L N 0.637 121.819 121.223 -0.069 0.000 2.628 164 L HA 0.245 4.585 4.340 0.000 0.000 0.274 164 L C 1.252 178.123 176.870 0.002 0.000 1.209 164 L CA 0.673 55.499 54.840 -0.023 0.000 0.930 164 L CB 0.560 42.617 42.059 -0.004 0.000 1.183 164 L HN 0.216 nan 8.230 nan 0.000 0.492 165 A N 6.153 128.972 122.820 -0.000 0.000 2.030 165 A HA 0.222 4.542 4.320 0.000 0.000 0.215 165 A C 0.858 178.543 177.584 0.169 0.000 1.164 165 A CA 0.120 52.204 52.037 0.078 0.000 0.697 165 A CB -0.362 18.446 19.000 -0.319 0.000 0.827 165 A HN 0.642 nan 8.150 nan 0.000 0.457 166 L N 0.539 121.847 121.223 0.142 0.000 2.410 166 L HA 0.091 4.431 4.340 0.000 0.000 0.273 166 L C 1.480 178.443 176.870 0.155 0.000 1.152 166 L CA -0.133 54.788 54.840 0.135 0.000 0.855 166 L CB 0.774 42.857 42.059 0.041 0.000 1.129 166 L HN 0.520 nan 8.230 nan 0.000 0.463 167 Q N 2.535 122.376 119.800 0.068 0.000 2.096 167 Q HA -0.007 4.333 4.340 0.000 0.000 0.197 167 Q C -0.338 175.724 176.000 0.102 0.000 0.964 167 Q CA 1.069 56.920 55.803 0.080 0.000 0.838 167 Q CB 0.539 29.287 28.738 0.017 0.000 0.906 167 Q HN 0.709 nan 8.270 nan 0.000 0.444 168 E N -0.696 119.451 120.200 -0.088 0.000 2.331 168 E HA 0.345 4.696 4.350 0.000 0.000 0.275 168 E C -1.605 174.811 176.600 -0.307 0.000 0.895 168 E CA -0.547 55.848 56.400 -0.008 0.000 0.753 168 E CB 1.573 31.300 29.700 0.046 0.000 1.216 168 E HN -0.001 nan 8.360 nan 0.000 0.434 169 F N 2.032 122.001 119.950 0.032 0.000 2.426 169 F HA 0.480 5.007 4.527 0.000 0.000 0.348 169 F C 0.043 175.862 175.800 0.033 0.000 1.124 169 F CA -0.507 57.501 58.000 0.012 0.000 1.008 169 F CB 1.075 40.066 39.000 -0.016 0.000 1.139 169 F HN 0.212 nan 8.300 nan 0.000 0.452 170 M N 4.666 124.348 119.600 0.136 0.000 2.724 170 M HA 0.663 5.143 4.480 0.000 0.000 0.310 170 M C -0.702 175.637 176.300 0.066 0.000 1.217 170 M CA -0.933 54.437 55.300 0.116 0.000 0.894 170 M CB 2.814 35.510 32.600 0.161 0.000 1.719 170 M HN 0.498 nan 8.290 nan 0.000 0.479 171 I N -0.654 119.912 120.570 -0.007 0.000 2.509 171 I HA 0.938 5.108 4.170 0.000 0.000 0.293 171 I C -1.062 174.895 176.117 -0.267 0.000 1.020 171 I CA -0.879 60.368 61.300 -0.088 0.000 1.088 171 I CB 1.993 39.965 38.000 -0.046 0.000 1.267 171 I HN 0.690 nan 8.210 nan 0.000 0.430 172 A N 6.018 128.595 122.820 -0.405 0.000 2.363 172 A HA 0.751 5.071 4.320 0.000 0.000 0.296 172 A C -2.676 174.674 177.584 -0.390 0.000 1.237 172 A CA -1.546 50.068 52.037 -0.706 0.000 0.773 172 A CB 0.695 18.872 19.000 -1.372 0.000 1.153 172 A HN 0.603 nan 8.150 nan 0.000 0.473 173 P HA 0.116 nan 4.420 nan 0.000 0.230 173 P C 1.167 178.470 177.300 0.006 0.000 1.791 173 P CA 0.090 63.111 63.100 -0.132 0.000 1.020 173 P CB -0.022 31.574 31.700 -0.172 0.000 1.977 174 T N -2.692 111.847 114.554 -0.025 0.000 2.962 174 T HA -0.075 4.275 4.350 0.000 0.000 0.270 174 T C 1.895 176.684 174.700 0.149 0.000 1.088 174 T CA 1.257 63.394 62.100 0.061 0.000 1.127 174 T CB -0.785 68.118 68.868 0.058 0.000 0.883 174 T HN 0.246 nan 8.240 nan 0.000 0.493 175 G N 0.811 109.679 108.800 0.113 0.000 2.920 175 G HA2 0.494 4.454 3.960 0.000 0.000 0.208 175 G HA3 0.494 4.454 3.960 0.000 0.000 0.208 175 G C 0.577 175.542 174.900 0.109 0.000 1.159 175 G CA 0.058 45.221 45.100 0.105 0.000 0.784 175 G HN 0.841 nan 8.290 nan 0.000 0.535 176 A N 0.102 122.998 122.820 0.128 0.000 2.332 176 A HA 0.618 4.938 4.320 0.000 0.000 0.258 176 A C 1.173 178.814 177.584 0.095 0.000 1.087 176 A CA -0.337 51.694 52.037 -0.010 0.000 0.802 176 A CB 0.762 19.604 19.000 -0.264 0.000 1.042 176 A HN 0.055 nan 8.150 nan 0.000 0.489 177 K N -0.046 120.333 120.400 -0.036 0.000 2.361 177 K HA 0.131 4.451 4.320 0.000 0.000 0.194 177 K C 0.471 177.037 176.600 -0.057 0.000 1.032 177 K CA 1.157 57.475 56.287 0.053 0.000 1.048 177 K CB -0.096 32.423 32.500 0.031 0.000 0.842 177 K HN 0.925 nan 8.250 nan 0.000 0.526 178 T N -3.948 110.358 114.554 -0.412 0.000 2.816 178 T HA 0.342 4.692 4.350 0.000 0.000 0.299 178 T C 0.553 174.702 174.700 -0.919 0.000 1.230 178 T CA -0.858 60.980 62.100 -0.436 0.000 1.007 178 T CB 0.692 69.461 68.868 -0.165 0.000 1.289 178 T HN -0.098 nan 8.240 nan 0.000 0.508 179 F N 1.786 121.380 119.950 -0.593 0.000 2.075 179 F HA 0.129 4.656 4.527 -0.000 0.000 0.297 179 F C 2.659 178.259 175.800 -0.334 0.000 1.113 179 F CA 2.235 59.970 58.000 -0.442 0.000 1.218 179 F CB -0.853 38.093 39.000 -0.091 0.000 0.984 179 F HN 0.816 nan 8.300 nan 0.000 0.472 180 A N -0.046 122.685 122.820 -0.147 0.000 1.917 180 A HA -0.314 4.006 4.320 0.000 0.000 0.219 180 A C 2.261 179.664 177.584 -0.302 0.000 1.182 180 A CA 2.129 54.065 52.037 -0.168 0.000 0.633 180 A CB -1.175 17.795 19.000 -0.050 0.000 0.819 180 A HN 0.622 nan 8.150 nan 0.000 0.448 181 E N -0.337 119.665 120.200 -0.330 0.000 2.047 181 E HA -0.106 4.244 4.350 0.000 0.000 0.191 181 E C 2.200 178.563 176.600 -0.396 0.000 0.987 181 E CA 0.984 57.201 56.400 -0.305 0.000 0.799 181 E CB -0.277 29.264 29.700 -0.264 0.000 0.752 181 E HN 0.533 nan 8.360 nan 0.000 0.449 182 A N 1.187 123.661 122.820 -0.577 0.000 1.908 182 A HA -0.196 4.125 4.320 0.000 0.000 0.218 182 A C 2.136 179.426 177.584 -0.489 0.000 1.181 182 A CA 1.431 53.144 52.037 -0.540 0.000 0.627 182 A CB -0.662 17.959 19.000 -0.630 0.000 0.818 182 A HN 0.390 nan 8.150 nan 0.000 0.445 183 L N -0.213 120.642 121.223 -0.613 0.000 2.056 183 L HA -0.067 4.273 4.340 0.000 0.000 0.207 183 L C 2.433 179.136 176.870 -0.279 0.000 1.078 183 L CA 2.349 56.903 54.840 -0.477 0.000 0.749 183 L CB -0.698 41.005 42.059 -0.593 0.000 0.901 183 L HN 0.501 nan 8.230 nan 0.000 0.433 184 R N -0.295 120.058 120.500 -0.246 0.000 2.070 184 R HA -0.155 4.185 4.340 0.000 0.000 0.233 184 R C 2.348 178.555 176.300 -0.155 0.000 1.137 184 R CA 2.180 58.194 56.100 -0.144 0.000 0.945 184 R CB -0.453 29.780 30.300 -0.112 0.000 0.845 184 R HN 0.438 nan 8.270 nan 0.000 0.430 185 I N 0.481 120.888 120.570 -0.272 0.000 2.163 185 I HA -0.224 3.946 4.170 0.000 0.000 0.243 185 I C 2.523 178.478 176.117 -0.270 0.000 1.085 185 I CA 1.622 62.654 61.300 -0.446 0.000 1.347 185 I CB -0.770 36.836 38.000 -0.657 0.000 1.044 185 I HN 0.484 nan 8.210 nan 0.000 0.408 186 G N 0.598 109.258 108.800 -0.234 0.000 2.440 186 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 186 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 186 G C 1.801 176.647 174.900 -0.089 0.000 1.154 186 G CA 1.237 46.242 45.100 -0.158 0.000 0.767 186 G HN 0.526 nan 8.290 nan 0.000 0.552 187 S N 0.650 116.292 115.700 -0.095 0.000 2.383 187 S HA -0.065 4.405 4.470 0.000 0.000 0.227 187 S C 1.995 176.625 174.600 0.051 0.000 1.026 187 S CA 1.634 59.795 58.200 -0.066 0.000 0.981 187 S CB -0.342 62.854 63.200 -0.007 0.000 0.818 187 S HN 0.591 nan 8.310 nan 0.000 0.472 188 E N 0.966 121.236 120.200 0.117 0.000 2.106 188 E HA -0.045 4.305 4.350 0.000 0.000 0.192 188 E C 2.182 178.884 176.600 0.169 0.000 0.984 188 E CA 1.138 57.662 56.400 0.206 0.000 0.806 188 E CB -0.404 29.435 29.700 0.231 0.000 0.750 188 E HN 0.395 nan 8.360 nan 0.000 0.458 189 V N 0.986 120.977 119.914 0.129 0.000 2.255 189 V HA -0.302 3.818 4.120 0.000 0.000 0.247 189 V C 2.122 178.263 176.094 0.078 0.000 1.051 189 V CA 2.054 64.419 62.300 0.109 0.000 1.018 189 V CB -0.638 31.231 31.823 0.078 0.000 0.641 189 V HN 0.307 nan 8.190 nan 0.000 0.445 190 Y N 0.996 121.244 120.300 -0.087 0.000 2.165 190 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 190 Y C 2.536 178.359 175.900 -0.129 0.000 1.155 190 Y CA 2.288 60.301 58.100 -0.145 0.000 1.164 190 Y CB -0.550 37.751 38.460 -0.265 0.000 0.978 190 Y HN 0.453 nan 8.280 nan 0.000 0.513 191 H N -1.003 118.081 119.070 0.024 0.000 2.389 191 H HA -0.121 4.435 4.556 0.000 0.000 0.299 191 H C 2.161 177.433 175.328 -0.094 0.000 1.081 191 H CA 1.224 57.232 56.048 -0.068 0.000 1.345 191 H CB -0.090 29.696 29.762 0.040 0.000 1.393 191 H HN 0.350 nan 8.280 nan 0.000 0.520 192 N N 0.562 119.302 118.700 0.066 0.000 2.120 192 N HA -0.132 4.608 4.740 0.000 0.000 0.188 192 N C 1.961 177.452 175.510 -0.031 0.000 1.024 192 N CA 0.769 53.834 53.050 0.024 0.000 0.852 192 N CB -0.170 38.341 38.487 0.040 0.000 1.003 192 N HN 0.206 nan 8.380 nan 0.000 0.424 193 L N 2.150 123.328 121.223 -0.074 0.000 2.042 193 L HA -0.134 4.206 4.340 0.000 0.000 0.210 193 L C 2.193 178.973 176.870 -0.151 0.000 1.076 193 L CA 1.802 56.579 54.840 -0.105 0.000 0.749 193 L CB -0.534 41.456 42.059 -0.116 0.000 0.893 193 L HN -0.008 nan 8.230 nan 0.000 0.432 194 K N -1.292 118.954 120.400 -0.257 0.000 2.097 194 K HA -0.116 4.204 4.320 0.000 0.000 0.205 194 K C 2.105 178.655 176.600 -0.085 0.000 1.050 194 K CA 1.325 57.482 56.287 -0.217 0.000 0.938 194 K CB -0.038 32.261 32.500 -0.336 0.000 0.718 194 K HN 0.375 nan 8.250 nan 0.000 0.442 195 S N 1.032 116.700 115.700 -0.054 0.000 2.348 195 S HA -0.104 4.366 4.470 0.000 0.000 0.221 195 S C 1.786 176.379 174.600 -0.012 0.000 1.033 195 S CA 1.187 59.374 58.200 -0.021 0.000 1.010 195 S CB -0.237 62.956 63.200 -0.011 0.000 0.891 195 S HN 0.230 nan 8.310 nan 0.000 0.442 196 L N 1.035 122.251 121.223 -0.011 0.000 2.042 196 L HA -0.155 4.185 4.340 0.000 0.000 0.210 196 L C 2.704 179.601 176.870 0.046 0.000 1.076 196 L CA 1.319 56.163 54.840 0.006 0.000 0.749 196 L CB -1.375 40.688 42.059 0.007 0.000 0.893 196 L HN 0.322 nan 8.230 nan 0.000 0.432 197 T N -0.259 114.332 114.554 0.063 0.000 2.652 197 T HA -0.216 4.134 4.350 0.000 0.000 0.267 197 T C 1.902 176.698 174.700 0.160 0.000 1.039 197 T CA 1.464 63.660 62.100 0.160 0.000 1.153 197 T CB -0.158 68.729 68.868 0.032 0.000 0.863 197 T HN 0.302 nan 8.240 nan 0.000 0.428 198 K N 0.988 121.424 120.400 0.061 0.000 2.057 198 K HA -0.083 4.237 4.320 0.000 0.000 0.207 198 K C 2.473 179.087 176.600 0.023 0.000 1.049 198 K CA 1.232 57.544 56.287 0.041 0.000 0.931 198 K CB -0.141 32.367 32.500 0.013 0.000 0.714 198 K HN 0.281 nan 8.250 nan 0.000 0.440 199 K N 0.665 121.067 120.400 0.004 0.000 2.026 199 K HA -0.133 4.187 4.320 0.000 0.000 0.208 199 K C 2.208 178.765 176.600 -0.071 0.000 1.048 199 K CA 1.506 57.776 56.287 -0.027 0.000 0.929 199 K CB -0.030 32.450 32.500 -0.033 0.000 0.713 199 K HN 0.094 nan 8.250 nan 0.000 0.439 200 R N -1.023 119.411 120.500 -0.110 0.000 2.127 200 R HA -0.007 4.333 4.340 0.000 0.000 0.217 200 R C 1.289 177.278 176.300 -0.518 0.000 1.074 200 R CA 0.986 56.880 56.100 -0.344 0.000 0.991 200 R CB 0.119 30.099 30.300 -0.533 0.000 0.895 200 R HN 0.245 nan 8.270 nan 0.000 0.450 201 Y N -0.470 119.812 120.300 -0.031 0.000 2.445 201 Y HA 0.369 4.919 4.550 -0.000 0.000 0.247 201 Y C 0.815 176.702 175.900 -0.022 0.000 1.129 201 Y CA 0.212 58.295 58.100 -0.028 0.000 1.251 201 Y CB 1.429 39.869 38.460 -0.033 0.000 1.176 201 Y HN 0.162 nan 8.280 nan 0.000 0.522 202 G N -0.078 108.771 108.800 0.082 0.000 2.587 202 G HA2 0.103 4.063 3.960 0.000 0.000 0.686 202 G HA3 0.103 4.063 3.960 0.000 0.000 0.686 202 G C 0.637 175.567 174.900 0.049 0.000 1.236 202 G CA -0.528 44.603 45.100 0.050 0.000 0.820 202 G HN 0.342 nan 8.290 nan 0.000 0.645 203 A N 0.480 123.316 122.820 0.028 0.000 1.917 203 A HA 0.017 4.337 4.320 0.000 0.000 0.219 203 A C 2.920 180.519 177.584 0.025 0.000 1.182 203 A CA 3.608 55.658 52.037 0.022 0.000 0.633 203 A CB -0.966 18.042 19.000 0.014 0.000 0.819 203 A HN 2.464 nan 8.150 nan 0.000 0.448 204 S N 0.211 115.928 115.700 0.028 0.000 2.383 204 S HA -0.024 4.446 4.470 0.000 0.000 0.229 204 S C 2.068 176.681 174.600 0.022 0.000 1.030 204 S CA 1.451 59.666 58.200 0.024 0.000 1.002 204 S CB -0.821 62.394 63.200 0.025 0.000 0.829 204 S HN 1.091 nan 8.310 nan 0.000 0.467 205 A N 1.647 124.487 122.820 0.034 0.000 2.024 205 A HA 0.172 4.492 4.320 0.000 0.000 0.220 205 A C 2.276 179.859 177.584 -0.002 0.000 1.164 205 A CA 1.465 53.512 52.037 0.017 0.000 0.643 205 A CB -1.580 17.466 19.000 0.076 0.000 0.806 205 A HN 0.716 nan 8.150 nan 0.000 0.451 206 G N -0.484 108.322 108.800 0.009 0.000 2.650 206 G HA2 -0.017 3.943 3.960 0.000 0.000 0.214 206 G HA3 -0.017 3.943 3.960 0.000 0.000 0.214 206 G C 0.519 175.426 174.900 0.012 0.000 1.136 206 G CA 0.060 45.160 45.100 -0.001 0.000 0.789 206 G HN 0.674 nan 8.290 nan 0.000 0.536 207 N N -0.468 118.242 118.700 0.017 0.000 2.482 207 N HA 0.387 5.127 4.740 0.000 0.000 0.260 207 N C -0.043 175.487 175.510 0.033 0.000 1.236 207 N CA -0.304 52.762 53.050 0.027 0.000 0.938 207 N CB 1.837 40.338 38.487 0.023 0.000 1.128 207 N HN 0.090 nan 8.380 nan 0.000 0.448 208 V N -1.288 118.655 119.914 0.047 0.000 2.834 208 V HA 0.818 4.938 4.120 0.000 0.000 0.313 208 V C 0.746 176.862 176.094 0.036 0.000 1.060 208 V CA -0.726 61.610 62.300 0.059 0.000 0.989 208 V CB 1.116 32.997 31.823 0.097 0.000 1.041 208 V HN 0.634 nan 8.190 nan 0.000 0.459 209 G N 1.152 109.972 108.800 0.033 0.000 2.543 209 G HA2 0.316 4.276 3.960 0.000 0.000 0.290 209 G HA3 0.316 4.276 3.960 0.000 0.000 0.290 209 G C 0.203 175.092 174.900 -0.018 0.000 1.310 209 G CA -0.008 45.090 45.100 -0.004 0.000 1.025 209 G HN 0.789 nan 8.290 nan 0.000 0.502 210 D N -0.286 120.073 120.400 -0.069 0.000 2.158 210 D HA -0.105 4.535 4.640 0.000 0.000 0.197 210 D C 1.948 178.224 176.300 -0.040 0.000 0.995 210 D CA 1.337 55.295 54.000 -0.069 0.000 0.846 210 D CB 0.190 40.913 40.800 -0.129 0.000 0.941 210 D HN 0.651 nan 8.370 nan 0.000 0.456 211 E N -1.136 119.051 120.200 -0.022 0.000 2.474 211 E HA 0.293 4.643 4.350 0.000 0.000 0.195 211 E C 1.116 177.751 176.600 0.058 0.000 1.039 211 E CA 0.303 56.732 56.400 0.048 0.000 0.881 211 E CB 0.788 30.561 29.700 0.122 0.000 0.970 211 E HN 0.264 nan 8.360 nan 0.000 0.486 212 G N 1.103 109.931 108.800 0.045 0.000 2.176 212 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 212 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 212 G C 0.490 175.469 174.900 0.132 0.000 0.986 212 G CA -0.281 44.853 45.100 0.057 0.000 0.643 212 G HN 0.468 nan 8.290 nan 0.000 0.522 213 G N -0.714 108.165 108.800 0.132 0.000 2.502 213 G HA2 0.759 4.719 3.960 0.000 0.000 0.305 213 G HA3 0.759 4.719 3.960 0.000 0.000 0.305 213 G C 0.605 175.586 174.900 0.134 0.000 1.190 213 G CA 0.260 45.479 45.100 0.199 0.000 0.933 213 G HN 1.497 nan 8.290 nan 0.000 0.503 214 V N -2.431 117.541 119.914 0.096 0.000 3.083 214 V HA 0.747 4.867 4.120 0.000 0.000 0.306 214 V C 0.555 176.649 176.094 -0.000 0.000 1.077 214 V CA -0.226 62.083 62.300 0.016 0.000 1.073 214 V CB 1.367 33.162 31.823 -0.047 0.000 1.081 214 V HN 1.521 nan 8.190 nan 0.000 0.474 215 A N 2.592 125.392 122.820 -0.034 0.000 3.422 215 A HA 0.631 4.951 4.320 0.000 0.000 0.271 215 A C -2.140 175.385 177.584 -0.098 0.000 1.104 215 A CA -0.893 51.120 52.037 -0.041 0.000 0.899 215 A CB -0.194 18.818 19.000 0.019 0.000 1.309 215 A HN 0.823 nan 8.150 nan 0.000 0.580 216 P HA 0.152 nan 4.420 nan 0.000 0.274 216 P C -0.546 176.578 177.300 -0.293 0.000 1.256 216 P CA -0.362 62.544 63.100 -0.323 0.000 0.795 216 P CB 0.628 31.904 31.700 -0.707 0.000 1.038 217 N N 0.718 119.285 118.700 -0.222 0.000 2.448 217 N HA 0.243 4.983 4.740 0.000 0.000 0.250 217 N C -0.242 175.193 175.510 -0.124 0.000 1.136 217 N CA -0.229 52.754 53.050 -0.112 0.000 0.953 217 N CB -0.052 38.421 38.487 -0.024 0.000 1.251 217 N HN 0.327 nan 8.380 nan 0.000 0.502 218 I N 1.839 122.314 120.570 -0.158 0.000 2.460 218 I HA 0.098 4.268 4.170 0.000 0.000 0.298 218 I C 1.006 177.085 176.117 -0.063 0.000 0.989 218 I CA -0.600 60.626 61.300 -0.124 0.000 1.173 218 I CB 2.079 39.947 38.000 -0.219 0.000 1.338 218 I HN 0.346 nan 8.210 nan 0.000 0.456 219 Q N 2.271 122.056 119.800 -0.026 0.000 2.226 219 Q HA 0.108 4.448 4.340 0.000 0.000 0.199 219 Q C 0.625 176.610 176.000 -0.024 0.000 0.945 219 Q CA 0.844 56.635 55.803 -0.020 0.000 0.861 219 Q CB 0.155 28.895 28.738 0.003 0.000 0.953 219 Q HN 0.826 nan 8.270 nan 0.000 0.490 220 T N -3.988 110.553 114.554 -0.022 0.000 2.887 220 T HA 0.728 5.078 4.350 0.000 0.000 0.292 220 T C 0.872 175.557 174.700 -0.025 0.000 1.087 220 T CA -0.257 61.836 62.100 -0.012 0.000 1.009 220 T CB 1.688 70.562 68.868 0.009 0.000 1.203 220 T HN -0.008 nan 8.240 nan 0.000 0.518 221 A N 0.555 123.388 122.820 0.021 0.000 1.877 221 A HA -0.007 4.313 4.320 0.000 0.000 0.216 221 A C 2.020 179.583 177.584 -0.035 0.000 1.186 221 A CA 1.764 53.837 52.037 0.060 0.000 0.620 221 A CB -1.181 17.905 19.000 0.144 0.000 0.822 221 A HN 0.903 nan 8.150 nan 0.000 0.443 222 E N -0.144 120.069 120.200 0.021 0.000 2.160 222 E HA -0.179 4.171 4.350 0.000 0.000 0.195 222 E C 1.893 178.481 176.600 -0.020 0.000 0.991 222 E CA 1.302 57.734 56.400 0.052 0.000 0.810 222 E CB -0.225 29.566 29.700 0.153 0.000 0.742 222 E HN 0.795 nan 8.360 nan 0.000 0.466 223 E N -0.027 120.151 120.200 -0.036 0.000 2.077 223 E HA -0.191 4.159 4.350 0.000 0.000 0.193 223 E C 1.963 178.484 176.600 -0.130 0.000 0.989 223 E CA 1.009 57.384 56.400 -0.041 0.000 0.800 223 E CB -0.074 29.617 29.700 -0.015 0.000 0.746 223 E HN 0.269 nan 8.360 nan 0.000 0.452 224 A N 0.994 123.649 122.820 -0.275 0.000 1.873 224 A HA -0.141 4.179 4.320 0.000 0.000 0.215 224 A C 2.201 179.508 177.584 -0.461 0.000 1.186 224 A CA 1.007 52.739 52.037 -0.508 0.000 0.616 224 A CB -0.654 17.733 19.000 -1.021 0.000 0.823 224 A HN 0.265 nan 8.150 nan 0.000 0.442 225 L N -0.474 120.478 121.223 -0.451 0.000 2.017 225 L HA -0.197 4.143 4.340 0.000 0.000 0.208 225 L C 2.107 178.781 176.870 -0.327 0.000 1.073 225 L CA 1.506 56.018 54.840 -0.546 0.000 0.745 225 L CB -0.663 40.717 42.059 -1.131 0.000 0.894 225 L HN 0.314 nan 8.230 nan 0.000 0.432 226 D N -0.117 120.198 120.400 -0.142 0.000 2.144 226 D HA -0.178 4.462 4.640 0.000 0.000 0.199 226 D C 2.053 178.359 176.300 0.011 0.000 0.984 226 D CA 0.981 55.013 54.000 0.053 0.000 0.834 226 D CB -0.111 40.746 40.800 0.095 0.000 0.955 226 D HN 0.125 nan 8.370 nan 0.000 0.465 227 L N 0.755 121.956 121.223 -0.036 0.000 2.046 227 L HA -0.090 4.250 4.340 0.000 0.000 0.208 227 L C 2.116 178.969 176.870 -0.028 0.000 1.077 227 L CA 1.336 56.163 54.840 -0.022 0.000 0.747 227 L CB -0.414 41.620 42.059 -0.041 0.000 0.896 227 L HN -0.014 nan 8.230 nan 0.000 0.432 228 I N -1.851 118.681 120.570 -0.064 0.000 2.252 228 I HA -0.248 3.922 4.170 0.000 0.000 0.245 228 I C 2.288 178.413 176.117 0.012 0.000 1.102 228 I CA 0.945 62.226 61.300 -0.032 0.000 1.385 228 I CB -0.311 37.665 38.000 -0.040 0.000 1.064 228 I HN 0.054 nan 8.210 nan 0.000 0.414 229 V N 0.702 120.634 119.914 0.029 0.000 2.427 229 V HA -0.269 3.851 4.120 0.000 0.000 0.248 229 V C 2.058 178.185 176.094 0.054 0.000 1.051 229 V CA 1.827 64.172 62.300 0.075 0.000 1.048 229 V CB -0.645 31.269 31.823 0.152 0.000 0.666 229 V HN 0.395 nan 8.190 nan 0.000 0.456 230 D N 0.603 121.028 120.400 0.040 0.000 2.104 230 D HA -0.155 4.485 4.640 0.000 0.000 0.194 230 D C 2.252 178.565 176.300 0.021 0.000 0.994 230 D CA 1.748 55.765 54.000 0.027 0.000 0.830 230 D CB -0.312 40.500 40.800 0.020 0.000 0.959 230 D HN 0.445 nan 8.370 nan 0.000 0.452 231 A N 0.778 123.609 122.820 0.019 0.000 1.902 231 A HA -0.148 4.172 4.320 0.000 0.000 0.217 231 A C 2.417 180.025 177.584 0.039 0.000 1.181 231 A CA 0.968 53.017 52.037 0.020 0.000 0.623 231 A CB -0.746 18.259 19.000 0.008 0.000 0.818 231 A HN 0.198 nan 8.150 nan 0.000 0.443 232 I N -0.674 119.926 120.570 0.050 0.000 2.226 232 I HA -0.292 3.878 4.170 0.000 0.000 0.245 232 I C 2.539 178.686 176.117 0.049 0.000 1.100 232 I CA 1.744 63.089 61.300 0.074 0.000 1.374 232 I CB -0.276 37.767 38.000 0.072 0.000 1.057 232 I HN 0.287 nan 8.210 nan 0.000 0.413 233 K N 0.804 121.222 120.400 0.031 0.000 2.002 233 K HA -0.132 4.188 4.320 0.000 0.000 0.209 233 K C 2.282 178.871 176.600 -0.017 0.000 1.048 233 K CA 1.559 57.850 56.287 0.007 0.000 0.930 233 K CB -0.324 32.184 32.500 0.014 0.000 0.714 233 K HN 0.295 nan 8.250 nan 0.000 0.438 234 A N 1.227 124.043 122.820 -0.007 0.000 1.940 234 A HA -0.138 4.182 4.320 0.000 0.000 0.219 234 A C 2.245 179.808 177.584 -0.035 0.000 1.176 234 A CA 1.926 53.953 52.037 -0.017 0.000 0.631 234 A CB -0.651 18.347 19.000 -0.003 0.000 0.814 234 A HN 0.364 nan 8.150 nan 0.000 0.446 235 A N -1.923 120.882 122.820 -0.026 0.000 2.167 235 A HA 0.378 4.698 4.320 0.000 0.000 0.214 235 A C 1.871 179.256 177.584 -0.332 0.000 1.151 235 A CA 1.332 53.333 52.037 -0.060 0.000 0.735 235 A CB -0.899 18.183 19.000 0.138 0.000 0.802 235 A HN 1.948 nan 8.150 nan 0.000 0.467 236 G N -1.595 107.042 108.800 -0.271 0.000 2.137 236 G HA2 -0.216 3.744 3.960 0.000 0.000 0.237 236 G HA3 -0.216 3.744 3.960 0.000 0.000 0.237 236 G C 0.209 174.836 174.900 -0.456 0.000 1.002 236 G CA 0.394 45.290 45.100 -0.340 0.000 0.702 236 G HN 0.674 nan 8.290 nan 0.000 0.515 237 H N 0.066 119.138 119.070 0.004 0.000 2.475 237 H HA 0.228 4.784 4.556 0.000 0.000 0.276 237 H C 0.450 175.782 175.328 0.006 0.000 1.126 237 H CA -0.280 55.769 56.048 0.001 0.000 1.023 237 H CB 0.456 30.214 29.762 -0.007 0.000 1.669 237 H HN 0.399 nan 8.280 nan 0.000 0.573 238 D N 0.508 120.952 120.400 0.073 0.000 2.533 238 D HA 0.077 4.717 4.640 0.000 0.000 0.236 238 D C 1.566 177.903 176.300 0.061 0.000 1.137 238 D CA 1.875 55.910 54.000 0.058 0.000 0.867 238 D CB 0.543 41.361 40.800 0.031 0.000 1.170 238 D HN 0.635 nan 8.370 nan 0.000 0.474 239 G N 4.320 113.156 108.800 0.060 0.000 2.284 239 G HA2 -0.310 3.650 3.960 0.000 0.000 0.247 239 G HA3 -0.310 3.650 3.960 0.000 0.000 0.247 239 G C 1.184 176.119 174.900 0.057 0.000 1.012 239 G CA 0.507 45.639 45.100 0.054 0.000 0.618 239 G HN 0.559 nan 8.290 nan 0.000 0.521 240 K N -0.007 120.433 120.400 0.067 0.000 2.379 240 K HA 0.382 4.702 4.320 0.000 0.000 0.194 240 K C 0.444 177.053 176.600 0.014 0.000 1.031 240 K CA 0.646 56.962 56.287 0.049 0.000 1.037 240 K CB 1.349 33.882 32.500 0.055 0.000 0.824 240 K HN 0.382 nan 8.250 nan 0.000 0.516 241 V N 3.062 122.987 119.914 0.018 0.000 2.487 241 V HA 0.251 4.371 4.120 0.000 0.000 0.298 241 V C -0.214 175.874 176.094 -0.009 0.000 1.028 241 V CA -1.034 61.254 62.300 -0.020 0.000 0.860 241 V CB 1.832 33.645 31.823 -0.017 0.000 0.991 241 V HN -0.021 nan 8.190 nan 0.000 0.427 242 K N 3.982 124.349 120.400 -0.056 0.000 2.245 242 K HA 0.725 5.045 4.320 0.000 0.000 0.234 242 K C -0.652 175.917 176.600 -0.052 0.000 1.021 242 K CA -0.787 55.480 56.287 -0.033 0.000 0.898 242 K CB 2.115 34.593 32.500 -0.037 0.000 1.163 242 K HN 0.496 nan 8.250 nan 0.000 0.459 243 I N -0.016 120.559 120.570 0.007 0.000 2.530 243 I HA 0.477 4.647 4.170 0.000 0.000 0.297 243 I C 0.271 176.428 176.117 0.066 0.000 1.011 243 I CA -0.954 60.369 61.300 0.038 0.000 1.107 243 I CB 2.231 40.278 38.000 0.078 0.000 1.285 243 I HN 0.567 nan 8.210 nan 0.000 0.436 244 G N 5.889 114.743 108.800 0.089 0.000 2.542 244 G HA2 0.772 4.732 3.960 0.000 0.000 0.311 244 G HA3 0.772 4.732 3.960 0.000 0.000 0.311 244 G C -1.209 173.676 174.900 -0.025 0.000 1.298 244 G CA -0.508 44.664 45.100 0.120 0.000 0.973 244 G HN 0.412 nan 8.290 nan 0.000 0.487 245 L N 1.003 122.144 121.223 -0.137 0.000 2.370 245 L HA 0.565 4.905 4.340 0.000 0.000 0.266 245 L C -1.332 175.370 176.870 -0.281 0.000 1.002 245 L CA -1.051 53.597 54.840 -0.320 0.000 0.818 245 L CB 2.672 44.477 42.059 -0.423 0.000 1.325 245 L HN 0.453 nan 8.230 nan 0.000 0.418 246 D N 0.272 120.486 120.400 -0.310 0.000 2.440 246 D HA 0.289 4.929 4.640 0.000 0.000 0.252 246 D C 0.253 176.407 176.300 -0.242 0.000 1.180 246 D CA -0.416 53.454 54.000 -0.217 0.000 0.894 246 D CB 1.527 42.262 40.800 -0.109 0.000 1.111 246 D HN 0.486 nan 8.370 nan 0.000 0.544 247 C N 2.974 122.114 119.300 -0.267 0.000 2.464 247 C HA 0.324 4.784 4.460 0.000 0.000 0.278 247 C C 1.721 176.645 174.990 -0.109 0.000 1.375 247 C CA 0.554 59.460 59.018 -0.186 0.000 1.761 247 C CB -1.280 26.279 27.740 -0.302 0.000 1.944 247 C HN 0.907 nan 8.230 nan 0.000 0.509 248 A N 1.322 124.042 122.820 -0.167 0.000 2.665 248 A HA -0.244 4.076 4.320 0.000 0.000 0.301 248 A C 1.654 179.036 177.584 -0.336 0.000 1.509 248 A CA 0.996 52.932 52.037 -0.168 0.000 0.789 248 A CB -1.841 17.102 19.000 -0.095 0.000 1.024 248 A HN 1.076 nan 8.150 nan 0.000 0.460 249 S N -1.009 114.390 115.700 -0.501 0.000 2.469 249 S HA -0.104 4.366 4.470 0.000 0.000 0.238 249 S C 1.673 175.797 174.600 -0.794 0.000 0.998 249 S CA 1.509 59.091 58.200 -1.031 0.000 0.957 249 S CB -0.455 62.287 63.200 -0.763 0.000 0.764 249 S HN 1.014 nan 8.310 nan 0.000 0.514 250 S N 1.921 117.366 115.700 -0.425 0.000 2.419 250 S HA -0.049 4.421 4.470 0.000 0.000 0.233 250 S C 1.757 176.171 174.600 -0.311 0.000 1.016 250 S CA 1.034 59.069 58.200 -0.275 0.000 0.974 250 S CB -0.316 62.793 63.200 -0.151 0.000 0.786 250 S HN 0.620 nan 8.310 nan 0.000 0.492 251 E N 0.978 120.920 120.200 -0.430 0.000 2.268 251 E HA -0.089 4.261 4.350 0.000 0.000 0.195 251 E C 0.656 176.853 176.600 -0.671 0.000 0.995 251 E CA 0.741 56.876 56.400 -0.442 0.000 0.836 251 E CB -0.170 29.311 29.700 -0.365 0.000 0.763 251 E HN 0.852 nan 8.360 nan 0.000 0.491 252 F N -1.866 117.724 119.950 -0.599 0.000 2.835 252 F HA 0.373 4.900 4.527 -0.000 0.000 0.342 252 F C -0.255 175.351 175.800 -0.324 0.000 1.202 252 F CA -1.407 56.185 58.000 -0.679 0.000 1.240 252 F CB -0.319 38.211 39.000 -0.784 0.000 1.005 252 F HN -0.282 nan 8.300 nan 0.000 0.507 253 F N 3.540 123.202 119.950 -0.480 0.000 2.385 253 F HA 0.718 5.245 4.527 0.000 0.000 0.360 253 F C -0.744 174.814 175.800 -0.404 0.000 1.122 253 F CA -1.131 56.523 58.000 -0.577 0.000 1.090 253 F CB 0.805 39.443 39.000 -0.603 0.000 1.150 253 F HN 0.053 nan 8.300 nan 0.000 0.472 254 K N 4.677 124.639 120.400 -0.730 0.000 2.553 254 K HA 0.380 4.700 4.320 0.000 0.000 0.250 254 K C -1.169 175.171 176.600 -0.434 0.000 0.953 254 K CA -0.884 55.070 56.287 -0.555 0.000 0.800 254 K CB 1.737 34.015 32.500 -0.369 0.000 1.243 254 K HN 0.533 nan 8.250 nan 0.000 0.435 255 D N 1.715 121.880 120.400 -0.391 0.000 2.835 255 D HA -0.150 4.490 4.640 0.000 0.000 0.230 255 D C 0.812 176.939 176.300 -0.289 0.000 1.130 255 D CA 1.893 55.770 54.000 -0.205 0.000 0.738 255 D CB -0.909 39.930 40.800 0.065 0.000 1.090 255 D HN 1.031 nan 8.370 nan 0.000 0.433 256 G N -0.942 107.472 108.800 -0.644 0.000 2.184 256 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 256 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 256 G C 0.370 175.199 174.900 -0.117 0.000 0.975 256 G CA 0.936 45.857 45.100 -0.299 0.000 0.642 256 G HN 0.525 nan 8.290 nan 0.000 0.536 257 K N -1.165 119.066 120.400 -0.282 0.000 2.395 257 K HA 0.643 4.963 4.320 0.000 0.000 0.245 257 K C -1.326 175.138 176.600 -0.227 0.000 1.017 257 K CA -0.994 55.296 56.287 0.005 0.000 0.852 257 K CB 1.568 34.243 32.500 0.291 0.000 1.311 257 K HN 0.064 nan 8.250 nan 0.000 0.452 258 Y N 0.488 120.901 120.300 0.189 0.000 2.334 258 Y HA 0.135 4.685 4.550 0.000 0.000 0.336 258 Y C -0.325 175.543 175.900 -0.054 0.000 0.960 258 Y CA -0.828 57.374 58.100 0.171 0.000 1.164 258 Y CB 1.254 39.897 38.460 0.305 0.000 1.155 258 Y HN 0.464 nan 8.280 nan 0.000 0.478 259 D N 4.086 124.342 120.400 -0.240 0.000 2.411 259 D HA 0.165 4.805 4.640 0.000 0.000 0.225 259 D C 0.457 176.626 176.300 -0.217 0.000 1.156 259 D CA 0.148 53.819 54.000 -0.549 0.000 0.874 259 D CB 0.815 40.992 40.800 -1.038 0.000 1.034 259 D HN 0.669 nan 8.370 nan 0.000 0.502 260 L N 2.369 123.483 121.223 -0.182 0.000 2.552 260 L HA 0.023 4.363 4.340 0.000 0.000 0.227 260 L C 0.830 177.621 176.870 -0.131 0.000 1.146 260 L CA 0.587 55.252 54.840 -0.292 0.000 0.858 260 L CB 0.162 42.099 42.059 -0.203 0.000 0.969 260 L HN 0.295 nan 8.230 nan 0.000 0.451 261 D N -1.014 119.372 120.400 -0.023 0.000 2.804 261 D HA -0.003 4.637 4.640 0.000 0.000 0.308 261 D C 1.272 177.586 176.300 0.023 0.000 1.371 261 D CA -0.476 53.520 54.000 -0.006 0.000 0.823 261 D CB 0.106 40.933 40.800 0.045 0.000 1.126 261 D HN 0.193 nan 8.370 nan 0.000 0.467 262 F N 0.082 119.970 119.950 -0.103 0.000 2.494 262 F HA 0.145 4.672 4.527 0.000 0.000 0.298 262 F C 1.208 177.000 175.800 -0.013 0.000 1.106 262 F CA 0.655 58.615 58.000 -0.067 0.000 1.452 262 F CB -0.197 38.770 39.000 -0.056 0.000 1.085 262 F HN -0.089 nan 8.300 nan 0.000 0.569 263 K N 0.477 120.584 120.400 -0.489 0.000 2.374 263 K HA -0.024 4.296 4.320 0.000 0.000 0.196 263 K C 1.440 177.944 176.600 -0.160 0.000 1.023 263 K CA 0.021 56.054 56.287 -0.423 0.000 1.103 263 K CB -0.268 31.917 32.500 -0.524 0.000 0.848 263 K HN 0.157 nan 8.250 nan 0.000 0.528 264 N N 2.258 120.914 118.700 -0.074 0.000 2.035 264 N HA -0.207 4.533 4.740 0.000 0.000 0.161 264 N C -1.253 174.261 175.510 0.006 0.000 0.770 264 N CA 2.053 55.102 53.050 -0.002 0.000 0.860 264 N CB -0.742 37.791 38.487 0.075 0.000 0.952 264 N HN 0.182 nan 8.380 nan 0.000 1.060 265 P HA 0.308 nan 4.420 nan 0.000 0.285 265 P C -1.028 176.318 177.300 0.076 0.000 1.758 265 P CA 0.146 63.276 63.100 0.050 0.000 1.278 265 P CB -0.426 31.293 31.700 0.032 0.000 1.620 266 N N -0.007 118.736 118.700 0.072 0.000 2.598 266 N HA 0.099 4.839 4.740 0.000 0.000 0.309 266 N C -0.468 175.099 175.510 0.095 0.000 1.645 266 N CA -0.103 52.987 53.050 0.067 0.000 0.936 266 N CB 0.546 39.056 38.487 0.039 0.000 1.323 266 N HN -0.025 nan 8.380 nan 0.000 0.497 267 S N 0.923 116.724 115.700 0.168 0.000 2.516 267 S HA -0.056 4.414 4.470 0.000 0.000 0.282 267 S C -0.149 174.576 174.600 0.209 0.000 1.286 267 S CA -0.206 58.152 58.200 0.263 0.000 1.066 267 S CB 0.493 63.961 63.200 0.446 0.000 0.884 267 S HN 0.262 nan 8.310 nan 0.000 0.491 268 D N 3.635 124.120 120.400 0.142 0.000 2.344 268 D HA 0.088 4.728 4.640 0.000 0.000 0.253 268 D C 0.926 177.134 176.300 -0.153 0.000 1.255 268 D CA 0.098 54.096 54.000 -0.004 0.000 0.894 268 D CB 0.676 41.483 40.800 0.012 0.000 1.067 268 D HN 0.653 nan 8.370 nan 0.000 0.492 269 K N 1.630 121.709 120.400 -0.535 0.000 2.442 269 K HA -0.048 4.272 4.320 0.000 0.000 0.198 269 K C 1.212 177.401 176.600 -0.686 0.000 1.044 269 K CA 0.548 56.053 56.287 -1.304 0.000 0.948 269 K CB 0.272 31.990 32.500 -1.302 0.000 0.762 269 K HN 0.178 nan 8.250 nan 0.000 0.472 270 S N 0.410 115.922 115.700 -0.314 0.000 2.527 270 S HA 0.050 4.520 4.470 0.000 0.000 0.222 270 S C 0.838 175.421 174.600 -0.028 0.000 0.985 270 S CA 0.475 58.591 58.200 -0.139 0.000 0.921 270 S CB 0.185 63.330 63.200 -0.091 0.000 0.772 270 S HN 0.325 nan 8.310 nan 0.000 0.529 271 K N -0.286 120.124 120.400 0.016 0.000 2.367 271 K HA 0.089 4.409 4.320 0.000 0.000 0.194 271 K C -0.499 176.310 176.600 0.348 0.000 1.027 271 K CA -0.183 56.197 56.287 0.155 0.000 1.075 271 K CB 0.216 32.810 32.500 0.157 0.000 0.845 271 K HN 0.225 nan 8.250 nan 0.000 0.529 272 W N 2.095 123.425 121.300 0.052 0.000 2.158 272 W HA 0.208 4.868 4.660 -0.000 0.000 0.339 272 W C 0.419 176.999 176.519 0.102 0.000 1.294 272 W CA -0.835 56.560 57.345 0.084 0.000 1.231 272 W CB -0.063 29.437 29.460 0.067 0.000 1.143 272 W HN -0.092 nan 8.180 nan 0.000 0.571 273 L N 2.391 123.839 121.223 0.374 0.000 2.331 273 L HA 0.448 4.788 4.340 0.000 0.000 0.275 273 L C 0.958 178.056 176.870 0.380 0.000 1.022 273 L CA -0.823 54.191 54.840 0.290 0.000 0.812 273 L CB 1.489 43.668 42.059 0.200 0.000 1.257 273 L HN 0.425 nan 8.230 nan 0.000 0.435 274 T N -1.390 113.330 114.554 0.278 0.000 2.847 274 T HA 0.242 4.592 4.350 0.000 0.000 0.279 274 T C 1.312 176.195 174.700 0.305 0.000 0.984 274 T CA -0.121 62.156 62.100 0.294 0.000 0.988 274 T CB 1.383 70.349 68.868 0.163 0.000 1.040 274 T HN 0.687 nan 8.240 nan 0.000 0.528 275 G N 1.138 110.111 108.800 0.289 0.000 2.529 275 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 275 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 275 G C -0.866 174.055 174.900 0.036 0.000 1.177 275 G CA 0.856 46.022 45.100 0.110 0.000 0.773 275 G HN 0.654 nan 8.290 nan 0.000 0.573 276 P HA -0.088 nan 4.420 nan 0.000 0.215 276 P C 1.872 179.230 177.300 0.097 0.000 1.153 276 P CA 1.407 64.526 63.100 0.031 0.000 0.853 276 P CB -0.093 31.547 31.700 -0.099 0.000 0.788 277 Q N -1.065 118.781 119.800 0.077 0.000 2.119 277 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 277 Q C 2.124 178.120 176.000 -0.007 0.000 0.972 277 Q CA 0.861 56.700 55.803 0.059 0.000 0.847 277 Q CB -0.884 27.897 28.738 0.071 0.000 0.903 277 Q HN 0.164 nan 8.270 nan 0.000 0.433 278 L N 1.074 122.266 121.223 -0.053 0.000 2.017 278 L HA -0.144 4.196 4.340 0.000 0.000 0.208 278 L C 2.230 178.825 176.870 -0.459 0.000 1.073 278 L CA 2.126 56.774 54.840 -0.319 0.000 0.745 278 L CB -0.876 40.937 42.059 -0.409 0.000 0.894 278 L HN 0.150 nan 8.230 nan 0.000 0.432 279 A N -0.768 122.004 122.820 -0.080 0.000 1.908 279 A HA -0.238 4.082 4.320 0.000 0.000 0.218 279 A C 1.989 179.702 177.584 0.215 0.000 1.181 279 A CA 1.970 54.065 52.037 0.096 0.000 0.627 279 A CB -0.874 18.392 19.000 0.444 0.000 0.818 279 A HN 0.572 nan 8.150 nan 0.000 0.445 280 D N -0.474 120.036 120.400 0.185 0.000 2.144 280 D HA -0.122 4.518 4.640 0.000 0.000 0.199 280 D C 1.836 178.204 176.300 0.113 0.000 0.984 280 D CA 1.315 55.436 54.000 0.202 0.000 0.834 280 D CB -0.395 40.483 40.800 0.131 0.000 0.955 280 D HN 0.394 nan 8.370 nan 0.000 0.465 281 L N 0.201 121.396 121.223 -0.047 0.000 2.056 281 L HA -0.167 4.173 4.340 0.000 0.000 0.207 281 L C 1.988 178.862 176.870 0.006 0.000 1.078 281 L CA 1.543 56.341 54.840 -0.071 0.000 0.749 281 L CB -0.832 41.112 42.059 -0.192 0.000 0.901 281 L HN -0.061 nan 8.230 nan 0.000 0.433 282 Y N -0.456 119.812 120.300 -0.053 0.000 2.145 282 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 282 Y C 2.926 178.833 175.900 0.012 0.000 1.145 282 Y CA 1.516 59.557 58.100 -0.098 0.000 1.148 282 Y CB -1.223 37.047 38.460 -0.317 0.000 0.981 282 Y HN 0.343 nan 8.280 nan 0.000 0.507 283 H N -1.068 118.190 119.070 0.313 0.000 2.352 283 H HA -0.168 4.388 4.556 0.000 0.000 0.299 283 H C 2.523 177.942 175.328 0.152 0.000 1.097 283 H CA 1.674 57.860 56.048 0.230 0.000 1.311 283 H CB -0.458 29.416 29.762 0.185 0.000 1.377 283 H HN 0.321 nan 8.280 nan 0.000 0.504 284 S N 0.295 116.145 115.700 0.250 0.000 2.356 284 S HA -0.098 4.372 4.470 0.000 0.000 0.223 284 S C 2.363 177.060 174.600 0.162 0.000 1.032 284 S CA 0.855 59.153 58.200 0.163 0.000 1.005 284 S CB -0.331 62.947 63.200 0.130 0.000 0.867 284 S HN 0.304 nan 8.310 nan 0.000 0.449 285 L N 0.280 121.631 121.223 0.213 0.000 2.093 285 L HA -0.062 4.278 4.340 0.000 0.000 0.208 285 L C 2.772 179.810 176.870 0.281 0.000 1.085 285 L CA 1.425 56.448 54.840 0.305 0.000 0.755 285 L CB -0.464 41.772 42.059 0.296 0.000 0.904 285 L HN 0.406 nan 8.230 nan 0.000 0.435 286 M N -0.571 119.151 119.600 0.203 0.000 2.175 286 M HA -0.200 4.280 4.480 0.000 0.000 0.264 286 M C 2.184 178.558 176.300 0.123 0.000 1.063 286 M CA 1.751 57.145 55.300 0.156 0.000 1.119 286 M CB -0.226 32.447 32.600 0.122 0.000 1.377 286 M HN 0.067 nan 8.290 nan 0.000 0.415 287 K N -0.155 120.312 120.400 0.111 0.000 2.103 287 K HA -0.068 4.252 4.320 0.000 0.000 0.204 287 K C 1.931 178.515 176.600 -0.025 0.000 1.052 287 K CA 1.034 57.351 56.287 0.050 0.000 0.945 287 K CB -0.039 32.489 32.500 0.047 0.000 0.722 287 K HN 0.332 nan 8.250 nan 0.000 0.443 288 R N -0.671 119.770 120.500 -0.099 0.000 2.246 288 R HA 0.069 4.410 4.340 0.000 0.000 0.199 288 R C -0.101 175.884 176.300 -0.525 0.000 0.984 288 R CA 0.504 56.380 56.100 -0.374 0.000 1.015 288 R CB 0.295 30.167 30.300 -0.713 0.000 0.930 288 R HN 0.084 nan 8.270 nan 0.000 0.475 289 Y N -0.203 120.132 120.300 0.059 0.000 2.545 289 Y HA 0.282 4.832 4.550 0.000 0.000 0.348 289 Y C -2.038 173.894 175.900 0.055 0.000 1.002 289 Y CA -3.268 54.867 58.100 0.058 0.000 1.039 289 Y CB 1.403 39.907 38.460 0.073 0.000 1.271 289 Y HN -0.167 nan 8.280 nan 0.000 0.467 290 P HA 0.105 nan 4.420 nan 0.000 0.237 290 P C -0.445 176.929 177.300 0.123 0.000 1.701 290 P CA 0.590 63.771 63.100 0.134 0.000 0.955 290 P CB -0.633 31.131 31.700 0.106 0.000 1.937 291 I N 1.082 121.731 120.570 0.132 0.000 2.416 291 I HA -0.002 4.168 4.170 0.000 0.000 0.288 291 I C 1.763 177.933 176.117 0.089 0.000 1.051 291 I CA -0.201 61.158 61.300 0.099 0.000 1.375 291 I CB 1.481 39.535 38.000 0.091 0.000 1.407 291 I HN -0.035 nan 8.210 nan 0.000 0.516 292 V N 1.298 121.278 119.914 0.110 0.000 3.556 292 V HA 0.329 4.449 4.120 0.000 0.000 0.287 292 V C 0.405 176.615 176.094 0.193 0.000 1.422 292 V CA -0.008 62.396 62.300 0.172 0.000 1.038 292 V CB 0.483 32.464 31.823 0.264 0.000 0.850 292 V HN 0.651 nan 8.190 nan 0.000 0.437 293 S N 0.039 115.812 115.700 0.120 0.000 2.566 293 S HA 0.772 5.242 4.470 0.000 0.000 0.273 293 S C -1.362 173.209 174.600 -0.048 0.000 1.157 293 S CA -0.501 57.733 58.200 0.057 0.000 0.938 293 S CB 1.648 64.893 63.200 0.075 0.000 1.087 293 S HN 0.338 nan 8.310 nan 0.000 0.474 294 I N 3.380 123.888 120.570 -0.104 0.000 2.478 294 I HA 0.424 4.594 4.170 0.000 0.000 0.287 294 I C -0.232 175.759 176.117 -0.209 0.000 1.042 294 I CA -0.555 60.616 61.300 -0.215 0.000 1.067 294 I CB 1.988 39.793 38.000 -0.325 0.000 1.233 294 I HN 0.637 nan 8.210 nan 0.000 0.431 295 E N 5.632 125.694 120.200 -0.230 0.000 2.204 295 E HA 0.157 4.507 4.350 0.000 0.000 0.276 295 E C -0.735 175.723 176.600 -0.237 0.000 0.974 295 E CA -0.449 55.853 56.400 -0.163 0.000 0.815 295 E CB 0.961 30.587 29.700 -0.122 0.000 1.119 295 E HN 0.500 nan 8.360 nan 0.000 0.393 296 D N 4.165 124.492 120.400 -0.123 0.000 2.740 296 D HA -0.152 4.488 4.640 0.000 0.000 0.231 296 D C -1.774 174.150 176.300 -0.627 0.000 1.194 296 D CA 0.399 54.285 54.000 -0.189 0.000 0.673 296 D CB -0.438 40.337 40.800 -0.041 0.000 0.995 296 D HN 0.462 nan 8.370 nan 0.000 0.411 297 P HA -0.134 nan 4.420 nan 0.000 0.220 297 P C 0.383 176.637 177.300 -1.743 0.000 1.148 297 P CA 1.123 63.398 63.100 -1.373 0.000 0.803 297 P CB 0.235 31.042 31.700 -1.487 0.000 0.782 298 F N -0.804 118.528 119.950 -1.030 0.000 2.611 298 F HA 0.611 5.138 4.527 0.000 0.000 0.324 298 F C 0.658 176.301 175.800 -0.261 0.000 1.061 298 F CA -1.638 55.913 58.000 -0.747 0.000 0.954 298 F CB 0.519 38.994 39.000 -0.874 0.000 1.301 298 F HN -0.213 nan 8.300 nan 0.000 0.482 299 A N 0.696 123.528 122.820 0.021 0.000 2.466 299 A HA 0.160 4.480 4.320 0.000 0.000 0.238 299 A C 1.451 179.022 177.584 -0.021 0.000 1.074 299 A CA 0.125 52.046 52.037 -0.193 0.000 0.774 299 A CB -0.067 18.395 19.000 -0.897 0.000 1.015 299 A HN 0.963 nan 8.150 nan 0.000 0.498 300 E N 0.208 120.338 120.200 -0.117 0.000 2.273 300 E HA -0.220 4.130 4.350 0.000 0.000 0.198 300 E C -0.287 176.069 176.600 -0.406 0.000 1.002 300 E CA 1.754 58.029 56.400 -0.208 0.000 0.828 300 E CB -0.062 29.565 29.700 -0.123 0.000 0.747 300 E HN 0.672 nan 8.360 nan 0.000 0.491 301 D N 0.555 120.755 120.400 -0.335 0.000 2.513 301 D HA 0.023 4.663 4.640 0.000 0.000 0.222 301 D C -0.464 175.649 176.300 -0.313 0.000 1.210 301 D CA -0.081 53.714 54.000 -0.342 0.000 0.825 301 D CB 0.331 41.139 40.800 0.013 0.000 1.037 301 D HN 0.033 nan 8.370 nan 0.000 0.506 302 D N 0.043 120.267 120.400 -0.294 0.000 2.741 302 D HA 0.032 4.672 4.640 0.000 0.000 0.233 302 D C 1.018 177.377 176.300 0.097 0.000 1.160 302 D CA -0.463 53.506 54.000 -0.052 0.000 1.003 302 D CB -0.326 40.386 40.800 -0.146 0.000 1.064 302 D HN 0.088 nan 8.370 nan 0.000 0.503 303 W N 1.131 122.493 121.300 0.103 0.000 2.302 303 W HA -0.185 4.475 4.660 0.000 0.000 0.320 303 W C 2.150 178.747 176.519 0.131 0.000 1.241 303 W CA 0.703 58.090 57.345 0.071 0.000 1.264 303 W CB -0.061 29.397 29.460 -0.002 0.000 1.154 303 W HN 0.281 nan 8.180 nan 0.000 0.483 304 E N -0.045 120.344 120.200 0.315 0.000 2.118 304 E HA -0.214 4.136 4.350 0.000 0.000 0.195 304 E C 2.279 178.960 176.600 0.135 0.000 0.992 304 E CA 1.465 57.989 56.400 0.208 0.000 0.804 304 E CB -0.755 29.030 29.700 0.142 0.000 0.741 304 E HN 0.336 nan 8.360 nan 0.000 0.458 305 A N 0.757 123.584 122.820 0.011 0.000 1.930 305 A HA -0.153 4.167 4.320 0.000 0.000 0.217 305 A C 1.822 179.130 177.584 -0.460 0.000 1.175 305 A CA 1.032 52.834 52.037 -0.392 0.000 0.627 305 A CB -0.877 17.674 19.000 -0.748 0.000 0.815 305 A HN 0.256 nan 8.150 nan 0.000 0.443 306 W N 0.423 121.598 121.300 -0.209 0.000 2.354 306 W HA -0.092 4.568 4.660 -0.000 0.000 0.315 306 W C 2.868 179.523 176.519 0.226 0.000 1.206 306 W CA 1.555 58.964 57.345 0.106 0.000 1.290 306 W CB -0.921 28.618 29.460 0.132 0.000 1.152 306 W HN 0.236 nan 8.180 nan 0.000 0.489 307 S N -1.088 114.879 115.700 0.445 0.000 2.365 307 S HA -0.338 4.132 4.470 0.000 0.000 0.225 307 S C 1.758 176.562 174.600 0.340 0.000 1.039 307 S CA 1.812 60.233 58.200 0.369 0.000 1.033 307 S CB -1.029 62.344 63.200 0.288 0.000 0.887 307 S HN 0.411 nan 8.310 nan 0.000 0.447 308 H N -0.238 118.951 119.070 0.198 0.000 2.319 308 H HA -0.155 4.401 4.556 0.000 0.000 0.299 308 H C 2.174 177.634 175.328 0.220 0.000 1.092 308 H CA 1.954 58.097 56.048 0.158 0.000 1.302 308 H CB -0.434 29.375 29.762 0.078 0.000 1.373 308 H HN 0.446 nan 8.280 nan 0.000 0.497 309 F N 0.816 120.756 119.950 -0.017 0.000 2.146 309 F HA -0.145 4.382 4.527 0.000 0.000 0.298 309 F C 2.409 178.253 175.800 0.074 0.000 1.096 309 F CA 1.175 59.193 58.000 0.030 0.000 1.275 309 F CB -1.065 38.070 39.000 0.224 0.000 1.008 309 F HN 0.133 nan 8.300 nan 0.000 0.480 310 F N 1.430 121.394 119.950 0.023 0.000 2.202 310 F HA -0.198 4.329 4.527 0.000 0.000 0.301 310 F C 2.241 177.958 175.800 -0.139 0.000 1.082 310 F CA 1.836 59.787 58.000 -0.082 0.000 1.313 310 F CB -0.552 38.497 39.000 0.081 0.000 1.024 310 F HN -0.106 nan 8.300 nan 0.000 0.495 311 K N -0.964 119.382 120.400 -0.090 0.000 2.209 311 K HA -0.130 4.190 4.320 0.000 0.000 0.204 311 K C 1.411 177.851 176.600 -0.267 0.000 1.048 311 K CA 1.770 57.960 56.287 -0.161 0.000 0.940 311 K CB -0.263 32.201 32.500 -0.060 0.000 0.729 311 K HN 0.453 nan 8.250 nan 0.000 0.451 312 T N -4.123 110.252 114.554 -0.299 0.000 3.111 312 T HA 0.373 4.723 4.350 0.000 0.000 0.284 312 T C 1.486 176.045 174.700 -0.235 0.000 0.983 312 T CA 0.090 62.056 62.100 -0.223 0.000 0.900 312 T CB 0.753 69.535 68.868 -0.144 0.000 1.132 312 T HN 0.045 nan 8.240 nan 0.000 0.531 313 A N 2.192 124.674 122.820 -0.564 0.000 1.851 313 A HA 0.397 4.717 4.320 0.000 0.000 0.216 313 A C 2.457 179.809 177.584 -0.387 0.000 1.195 313 A CA 1.824 53.424 52.037 -0.727 0.000 0.622 313 A CB -1.493 16.781 19.000 -1.209 0.000 0.831 313 A HN 1.571 nan 8.150 nan 0.000 0.444 314 G N -1.340 107.217 108.800 -0.406 0.000 2.179 314 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 314 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 314 G C 0.360 175.127 174.900 -0.222 0.000 0.977 314 G CA 0.820 45.761 45.100 -0.264 0.000 0.641 314 G HN 1.589 nan 8.290 nan 0.000 0.533 315 I N -3.157 117.268 120.570 -0.241 0.000 3.206 315 I HA 0.770 4.940 4.170 0.000 0.000 0.313 315 I C 0.106 176.098 176.117 -0.208 0.000 1.103 315 I CA -1.472 59.727 61.300 -0.167 0.000 0.985 315 I CB 1.524 39.478 38.000 -0.076 0.000 1.240 315 I HN 0.088 nan 8.210 nan 0.000 0.464 316 Q N 1.788 121.491 119.800 -0.163 0.000 2.332 316 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 316 Q C -1.496 174.464 176.000 -0.067 0.000 0.979 316 Q CA -0.019 55.678 55.803 -0.177 0.000 0.885 316 Q CB 0.897 29.612 28.738 -0.039 0.000 1.218 316 Q HN 0.629 nan 8.270 nan 0.000 0.405 317 I N 4.516 125.066 120.570 -0.033 0.000 2.410 317 I HA 0.250 4.420 4.170 0.000 0.000 0.286 317 I C -0.970 175.142 176.117 -0.009 0.000 1.009 317 I CA -0.800 60.519 61.300 0.033 0.000 1.111 317 I CB 1.962 40.077 38.000 0.191 0.000 1.262 317 I HN 0.407 nan 8.210 nan 0.000 0.443 318 V N 5.567 125.482 119.914 0.002 0.000 2.407 318 V HA 0.632 4.752 4.120 0.000 0.000 0.278 318 V C 0.474 176.654 176.094 0.143 0.000 1.037 318 V CA -0.667 61.633 62.300 -0.001 0.000 0.900 318 V CB 1.381 33.165 31.823 -0.065 0.000 0.983 318 V HN 0.781 nan 8.190 nan 0.000 0.459 319 A N 2.930 125.805 122.820 0.092 0.000 2.260 319 A HA 0.612 4.932 4.320 0.000 0.000 0.308 319 A C 0.164 177.786 177.584 0.063 0.000 1.254 319 A CA -0.229 51.864 52.037 0.094 0.000 0.874 319 A CB 0.787 19.758 19.000 -0.048 0.000 1.153 319 A HN 0.909 nan 8.150 nan 0.000 0.527 320 D N 0.997 121.442 120.400 0.074 0.000 3.040 320 D HA 0.011 4.651 4.640 0.000 0.000 0.221 320 D C 0.619 176.922 176.300 0.005 0.000 1.515 320 D CA 0.466 54.487 54.000 0.034 0.000 1.379 320 D CB 0.134 40.952 40.800 0.029 0.000 0.992 320 D HN 0.339 nan 8.370 nan 0.000 0.234 321 D N 0.283 120.689 120.400 0.009 0.000 2.263 321 D HA -0.086 4.554 4.640 0.000 0.000 0.208 321 D C 1.989 178.238 176.300 -0.086 0.000 0.971 321 D CA 0.278 54.266 54.000 -0.020 0.000 0.867 321 D CB -0.030 40.758 40.800 -0.020 0.000 0.929 321 D HN 0.173 nan 8.370 nan 0.000 0.492 322 L N 0.673 121.802 121.223 -0.158 0.000 2.093 322 L HA -0.111 4.229 4.340 0.000 0.000 0.208 322 L C 2.103 178.794 176.870 -0.300 0.000 1.085 322 L CA 1.857 56.435 54.840 -0.436 0.000 0.755 322 L CB -0.590 40.883 42.059 -0.978 0.000 0.904 322 L HN 0.096 nan 8.230 nan 0.000 0.435 323 T N -4.368 110.089 114.554 -0.161 0.000 2.990 323 T HA 0.107 4.457 4.350 0.000 0.000 0.249 323 T C 0.982 175.664 174.700 -0.031 0.000 1.039 323 T CA 0.414 62.473 62.100 -0.069 0.000 1.036 323 T CB -0.582 68.281 68.868 -0.007 0.000 0.994 323 T HN 0.574 nan 8.240 nan 0.000 0.489 324 V N 0.848 120.754 119.914 -0.015 0.000 4.931 324 V HA -0.280 3.841 4.120 0.000 0.000 0.254 324 V C 0.508 176.609 176.094 0.012 0.000 0.620 324 V CA 0.937 63.244 62.300 0.011 0.000 0.715 324 V CB -3.517 28.329 31.823 0.038 0.000 0.589 324 V HN 0.775 nan 8.190 nan 0.000 0.982 325 T N -1.979 112.577 114.554 0.004 0.000 3.978 325 T HA -0.340 4.010 4.350 0.000 0.000 0.339 325 T C 0.282 174.975 174.700 -0.012 0.000 0.764 325 T CA 1.784 63.882 62.100 -0.004 0.000 1.874 325 T CB -1.941 66.928 68.868 0.002 0.000 1.901 325 T HN 1.405 nan 8.240 nan 0.000 0.814 326 N N 1.018 119.711 118.700 -0.013 0.000 2.439 326 N HA 0.326 5.066 4.740 0.000 0.000 0.249 326 N C -1.569 173.914 175.510 -0.044 0.000 1.003 326 N CA -2.388 50.654 53.050 -0.014 0.000 0.942 326 N CB 1.427 39.922 38.487 0.013 0.000 1.115 326 N HN -0.135 nan 8.380 nan 0.000 0.505 327 P HA -0.257 nan 4.420 nan 0.000 0.216 327 P C 0.693 177.938 177.300 -0.092 0.000 1.154 327 P CA 1.772 64.825 63.100 -0.080 0.000 0.865 327 P CB 0.182 31.843 31.700 -0.065 0.000 0.789 328 K N -0.222 120.135 120.400 -0.071 0.000 2.097 328 K HA -0.070 4.250 4.320 0.000 0.000 0.205 328 K C 2.023 178.564 176.600 -0.098 0.000 1.050 328 K CA 1.391 57.628 56.287 -0.082 0.000 0.938 328 K CB -0.847 31.617 32.500 -0.060 0.000 0.718 328 K HN -0.003 nan 8.250 nan 0.000 0.442 329 R N 0.517 120.971 120.500 -0.076 0.000 2.115 329 R HA 0.075 4.415 4.340 0.000 0.000 0.230 329 R C 2.364 178.647 176.300 -0.028 0.000 1.111 329 R CA 1.510 57.588 56.100 -0.037 0.000 0.976 329 R CB -0.571 29.705 30.300 -0.041 0.000 0.870 329 R HN 0.261 nan 8.270 nan 0.000 0.445 330 I N 0.803 121.314 120.570 -0.099 0.000 2.163 330 I HA -0.244 3.926 4.170 0.000 0.000 0.240 330 I C 2.683 178.634 176.117 -0.277 0.000 1.081 330 I CA 1.273 62.453 61.300 -0.200 0.000 1.353 330 I CB -0.492 37.364 38.000 -0.240 0.000 1.054 330 I HN 0.138 nan 8.210 nan 0.000 0.407 331 A N 0.449 123.133 122.820 -0.227 0.000 1.908 331 A HA -0.235 4.085 4.320 0.000 0.000 0.218 331 A C 2.377 179.833 177.584 -0.214 0.000 1.181 331 A CA 2.632 54.535 52.037 -0.224 0.000 0.627 331 A CB -1.197 17.699 19.000 -0.172 0.000 0.818 331 A HN 0.424 nan 8.150 nan 0.000 0.445 332 T N 0.292 114.719 114.554 -0.210 0.000 2.708 332 T HA -0.022 4.328 4.350 0.000 0.000 0.266 332 T C 2.237 176.789 174.700 -0.248 0.000 1.037 332 T CA 1.635 63.545 62.100 -0.316 0.000 1.146 332 T CB -0.513 68.050 68.868 -0.510 0.000 0.865 332 T HN 0.626 nan 8.240 nan 0.000 0.435 333 A N 1.111 123.915 122.820 -0.027 0.000 1.908 333 A HA -0.052 4.268 4.320 0.000 0.000 0.218 333 A C 2.303 179.983 177.584 0.160 0.000 1.181 333 A CA 1.271 53.446 52.037 0.229 0.000 0.627 333 A CB -0.807 18.389 19.000 0.327 0.000 0.818 333 A HN 0.521 nan 8.150 nan 0.000 0.445 334 I N -0.660 119.856 120.570 -0.089 0.000 2.113 334 I HA -0.273 3.897 4.170 0.000 0.000 0.238 334 I C 2.634 178.728 176.117 -0.037 0.000 1.070 334 I CA 1.853 63.073 61.300 -0.134 0.000 1.332 334 I CB -0.464 37.281 38.000 -0.426 0.000 1.044 334 I HN 0.601 nan 8.210 nan 0.000 0.402 335 E N 1.878 122.020 120.200 -0.097 0.000 2.097 335 E HA -0.283 4.067 4.350 0.000 0.000 0.196 335 E C 1.832 178.403 176.600 -0.048 0.000 1.000 335 E CA 1.662 58.010 56.400 -0.085 0.000 0.804 335 E CB -0.004 29.613 29.700 -0.137 0.000 0.740 335 E HN 0.435 nan 8.360 nan 0.000 0.454 336 K N 0.236 120.606 120.400 -0.049 0.000 2.487 336 K HA 0.030 4.350 4.320 0.000 0.000 0.192 336 K C -0.175 176.472 176.600 0.079 0.000 1.027 336 K CA 0.233 56.526 56.287 0.011 0.000 1.054 336 K CB 0.205 32.710 32.500 0.010 0.000 0.824 336 K HN 0.023 nan 8.250 nan 0.000 0.510 337 K N -0.159 120.275 120.400 0.056 0.000 3.451 337 K HA -0.251 4.069 4.320 0.000 0.000 0.273 337 K C 0.504 177.016 176.600 -0.146 0.000 0.944 337 K CA 0.285 56.545 56.287 -0.045 0.000 0.734 337 K CB -1.375 31.168 32.500 0.070 0.000 1.437 337 K HN 0.373 nan 8.250 nan 0.000 0.454 338 A N -0.217 122.580 122.820 -0.038 0.000 2.030 338 A HA 0.555 4.875 4.320 0.000 0.000 0.215 338 A C 0.885 178.465 177.584 -0.007 0.000 1.164 338 A CA 1.318 53.420 52.037 0.109 0.000 0.697 338 A CB 0.312 19.432 19.000 0.201 0.000 0.827 338 A HN 0.746 nan 8.150 nan 0.000 0.457 339 A N -0.748 121.783 122.820 -0.483 0.000 2.483 339 A HA 0.543 4.863 4.320 0.000 0.000 0.306 339 A C -1.545 175.313 177.584 -1.210 0.000 1.137 339 A CA 0.250 51.947 52.037 -0.567 0.000 0.626 339 A CB 0.116 18.972 19.000 -0.241 0.000 1.352 339 A HN 0.331 nan 8.150 nan 0.000 0.508 340 D N -1.337 118.435 120.400 -1.047 0.000 2.712 340 D HA 0.554 5.194 4.640 0.000 0.000 0.300 340 D C -0.346 175.442 176.300 -0.853 0.000 1.521 340 D CA 0.761 53.977 54.000 -1.307 0.000 0.790 340 D CB 0.346 41.029 40.800 -0.195 0.000 1.155 340 D HN 1.557 nan 8.370 nan 0.000 0.456 341 A N 0.101 122.391 122.820 -0.884 0.000 2.555 341 A HA 0.585 4.905 4.320 0.000 0.000 0.297 341 A C -2.118 175.408 177.584 -0.098 0.000 1.060 341 A CA -0.898 51.010 52.037 -0.215 0.000 0.710 341 A CB 1.390 20.371 19.000 -0.032 0.000 1.282 341 A HN 0.188 nan 8.150 nan 0.000 0.399 342 L N 1.868 123.189 121.223 0.163 0.000 2.329 342 L HA 0.795 5.135 4.340 0.000 0.000 0.279 342 L C -1.001 175.901 176.870 0.053 0.000 1.014 342 L CA -0.722 54.231 54.840 0.188 0.000 0.814 342 L CB 1.528 43.726 42.059 0.231 0.000 1.257 342 L HN 0.721 nan 8.230 nan 0.000 0.424 343 L N 5.248 126.494 121.223 0.037 0.000 2.278 343 L HA 0.429 4.769 4.340 0.000 0.000 0.287 343 L C -0.853 176.030 176.870 0.021 0.000 1.072 343 L CA 0.057 54.904 54.840 0.011 0.000 0.819 343 L CB 0.917 42.981 42.059 0.010 0.000 1.176 343 L HN 0.706 nan 8.230 nan 0.000 0.435 344 L N 6.102 127.335 121.223 0.017 0.000 2.264 344 L HA 0.433 4.773 4.340 0.000 0.000 0.289 344 L C -0.612 176.281 176.870 0.039 0.000 1.044 344 L CA 0.118 54.969 54.840 0.019 0.000 0.807 344 L CB 0.484 42.549 42.059 0.010 0.000 1.192 344 L HN 0.552 nan 8.230 nan 0.000 0.425 345 K N 4.574 124.995 120.400 0.034 0.000 2.521 345 K HA 0.212 4.532 4.320 0.000 0.000 0.248 345 K C 0.953 177.571 176.600 0.030 0.000 0.978 345 K CA -0.279 56.033 56.287 0.042 0.000 0.947 345 K CB 1.651 34.172 32.500 0.034 0.000 1.165 345 K HN 0.612 nan 8.250 nan 0.000 0.445 346 V N 0.582 120.519 119.914 0.038 0.000 2.380 346 V HA -0.313 3.807 4.120 0.000 0.000 0.251 346 V C 1.642 177.730 176.094 -0.011 0.000 1.063 346 V CA 2.140 64.451 62.300 0.017 0.000 1.055 346 V CB -0.471 31.367 31.823 0.025 0.000 0.657 346 V HN 0.845 nan 8.190 nan 0.000 0.455 347 N N 0.468 119.159 118.700 -0.014 0.000 2.515 347 N HA -0.139 4.601 4.740 0.000 0.000 0.185 347 N C 1.641 177.141 175.510 -0.017 0.000 1.109 347 N CA 1.405 54.438 53.050 -0.028 0.000 0.903 347 N CB -0.476 37.990 38.487 -0.035 0.000 0.969 347 N HN 0.756 nan 8.380 nan 0.000 0.450 348 Q N -0.247 119.550 119.800 -0.005 0.000 2.432 348 Q HA 0.202 4.542 4.340 0.000 0.000 0.205 348 Q C 1.509 177.507 176.000 -0.002 0.000 0.945 348 Q CA 0.455 56.257 55.803 -0.001 0.000 0.924 348 Q CB 0.466 29.209 28.738 0.008 0.000 1.016 348 Q HN 0.438 nan 8.270 nan 0.000 0.503 349 I N -1.786 118.780 120.570 -0.007 0.000 4.139 349 I HA 0.152 4.322 4.170 0.000 0.000 0.320 349 I C 0.982 177.090 176.117 -0.015 0.000 1.290 349 I CA 0.724 62.019 61.300 -0.008 0.000 1.253 349 I CB 0.718 38.714 38.000 -0.007 0.000 1.122 349 I HN 0.289 nan 8.210 nan 0.000 0.421 350 G N 1.181 109.968 108.800 -0.023 0.000 2.241 350 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 350 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 350 G C 0.490 175.370 174.900 -0.034 0.000 0.998 350 G CA 0.471 45.552 45.100 -0.032 0.000 0.621 350 G HN 0.599 nan 8.290 nan 0.000 0.519 351 T N -2.645 111.895 114.554 -0.024 0.000 2.883 351 T HA 0.664 5.014 4.350 0.000 0.000 0.301 351 T C 0.924 175.617 174.700 -0.012 0.000 1.158 351 T CA 0.084 62.173 62.100 -0.019 0.000 1.007 351 T CB 1.975 70.846 68.868 0.005 0.000 1.186 351 T HN 1.015 nan 8.240 nan 0.000 0.499 352 L N 1.790 123.008 121.223 -0.008 0.000 2.027 352 L HA 0.103 4.443 4.340 0.000 0.000 0.206 352 L C 2.575 179.469 176.870 0.041 0.000 1.074 352 L CA 2.030 56.886 54.840 0.027 0.000 0.745 352 L CB -1.256 40.828 42.059 0.042 0.000 0.898 352 L HN 0.851 nan 8.230 nan 0.000 0.433 353 S N -0.072 115.649 115.700 0.035 0.000 2.368 353 S HA -0.276 4.194 4.470 0.000 0.000 0.226 353 S C 1.769 176.380 174.600 0.019 0.000 1.044 353 S CA 2.025 60.242 58.200 0.030 0.000 1.062 353 S CB -0.424 62.795 63.200 0.032 0.000 0.931 353 S HN 0.613 nan 8.310 nan 0.000 0.440 354 E N 0.540 120.747 120.200 0.012 0.000 2.150 354 E HA -0.040 4.310 4.350 0.000 0.000 0.193 354 E C 2.283 178.882 176.600 -0.001 0.000 0.985 354 E CA 0.984 57.384 56.400 0.000 0.000 0.814 354 E CB -0.128 29.569 29.700 -0.005 0.000 0.752 354 E HN 0.288 nan 8.360 nan 0.000 0.466 355 S N 0.715 116.421 115.700 0.010 0.000 2.355 355 S HA -0.090 4.380 4.470 0.000 0.000 0.222 355 S C 2.005 176.616 174.600 0.017 0.000 1.031 355 S CA 0.718 58.927 58.200 0.016 0.000 0.993 355 S CB -0.089 63.136 63.200 0.043 0.000 0.859 355 S HN 0.183 nan 8.310 nan 0.000 0.453 356 I N 1.282 121.872 120.570 0.034 0.000 2.179 356 I HA -0.183 3.987 4.170 0.000 0.000 0.242 356 I C 2.618 178.745 176.117 0.017 0.000 1.088 356 I CA 1.138 62.462 61.300 0.040 0.000 1.357 356 I CB -0.240 37.788 38.000 0.048 0.000 1.051 356 I HN 0.195 nan 8.210 nan 0.000 0.409 357 K N 1.148 121.551 120.400 0.004 0.000 2.057 357 K HA -0.195 4.125 4.320 0.000 0.000 0.207 357 K C 2.196 178.770 176.600 -0.043 0.000 1.049 357 K CA 1.592 57.871 56.287 -0.013 0.000 0.931 357 K CB -0.130 32.361 32.500 -0.015 0.000 0.714 357 K HN 0.311 nan 8.250 nan 0.000 0.440 358 A N 1.016 123.804 122.820 -0.052 0.000 1.940 358 A HA -0.145 4.175 4.320 0.000 0.000 0.219 358 A C 2.277 179.779 177.584 -0.136 0.000 1.176 358 A CA 2.023 54.008 52.037 -0.088 0.000 0.631 358 A CB -0.567 18.393 19.000 -0.067 0.000 0.814 358 A HN 0.449 nan 8.150 nan 0.000 0.446 359 A N -0.926 121.815 122.820 -0.133 0.000 1.929 359 A HA -0.151 4.169 4.320 0.000 0.000 0.216 359 A C 2.113 179.512 177.584 -0.308 0.000 1.176 359 A CA 1.492 53.356 52.037 -0.288 0.000 0.628 359 A CB -0.492 18.364 19.000 -0.239 0.000 0.816 359 A HN 0.643 nan 8.150 nan 0.000 0.444 360 Q N -0.214 119.558 119.800 -0.047 0.000 2.050 360 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 360 Q C 1.431 177.442 176.000 0.018 0.000 0.980 360 Q CA 1.549 57.407 55.803 0.091 0.000 0.840 360 Q CB -0.245 28.538 28.738 0.074 0.000 0.898 360 Q HN 0.597 nan 8.270 nan 0.000 0.424 361 D N -0.043 120.314 120.400 -0.072 0.000 2.144 361 D HA -0.094 4.546 4.640 0.000 0.000 0.199 361 D C 1.971 178.153 176.300 -0.196 0.000 0.984 361 D CA 1.052 54.978 54.000 -0.122 0.000 0.834 361 D CB -0.152 40.553 40.800 -0.157 0.000 0.955 361 D HN 0.067 nan 8.370 nan 0.000 0.465 362 S N 0.397 115.949 115.700 -0.248 0.000 2.355 362 S HA -0.101 4.369 4.470 0.000 0.000 0.222 362 S C 1.788 176.348 174.600 -0.065 0.000 1.031 362 S CA 0.583 58.610 58.200 -0.289 0.000 0.993 362 S CB -0.364 62.692 63.200 -0.239 0.000 0.859 362 S HN 0.150 nan 8.310 nan 0.000 0.453 363 F N 2.116 122.076 119.950 0.016 0.000 2.134 363 F HA -0.023 4.504 4.527 0.000 0.000 0.299 363 F C 2.628 178.438 175.800 0.017 0.000 1.097 363 F CA 0.352 58.378 58.000 0.043 0.000 1.264 363 F CB -1.231 37.785 39.000 0.026 0.000 1.001 363 F HN 0.185 nan 8.300 nan 0.000 0.479 364 A N -0.231 122.683 122.820 0.156 0.000 1.972 364 A HA 0.017 4.337 4.320 0.000 0.000 0.219 364 A C 2.238 179.841 177.584 0.032 0.000 1.169 364 A CA 1.588 53.661 52.037 0.061 0.000 0.635 364 A CB -1.108 17.899 19.000 0.012 0.000 0.810 364 A HN 0.272 nan 8.150 nan 0.000 0.446 365 A N -1.894 120.924 122.820 -0.004 0.000 2.251 365 A HA 0.434 4.754 4.320 0.000 0.000 0.209 365 A C 1.678 179.374 177.584 0.186 0.000 1.187 365 A CA 1.067 53.096 52.037 -0.014 0.000 0.823 365 A CB -0.884 17.941 19.000 -0.291 0.000 0.846 365 A HN 1.856 nan 8.150 nan 0.000 0.486 366 G N -2.388 106.561 108.800 0.247 0.000 2.143 366 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 366 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 366 G C -0.157 175.091 174.900 0.580 0.000 0.991 366 G CA 0.250 45.572 45.100 0.371 0.000 0.689 366 G HN 0.362 nan 8.290 nan 0.000 0.522 367 W N 0.254 121.650 121.300 0.159 0.000 2.283 367 W HA 0.653 5.313 4.660 -0.000 0.000 0.341 367 W C 0.993 177.512 176.519 -0.000 0.000 1.206 367 W CA 0.093 57.481 57.345 0.072 0.000 1.294 367 W CB 0.731 30.186 29.460 -0.009 0.000 1.154 367 W HN 0.427 nan 8.180 nan 0.000 0.613 368 G N 0.046 108.829 108.800 -0.027 0.000 2.502 368 G HA2 0.568 4.528 3.960 0.000 0.000 0.305 368 G HA3 0.568 4.528 3.960 0.000 0.000 0.305 368 G C -1.707 173.197 174.900 0.006 0.000 1.190 368 G CA -0.623 44.390 45.100 -0.145 0.000 0.933 368 G HN 0.261 nan 8.290 nan 0.000 0.503 369 V N 1.140 121.067 119.914 0.022 0.000 2.569 369 V HA 0.409 4.529 4.120 0.000 0.000 0.301 369 V C -0.255 175.854 176.094 0.025 0.000 1.044 369 V CA -0.502 61.763 62.300 -0.058 0.000 0.874 369 V CB 1.666 33.301 31.823 -0.314 0.000 1.002 369 V HN 0.802 nan 8.190 nan 0.000 0.424 370 M N 5.529 125.125 119.600 -0.006 0.000 2.101 370 M HA 0.555 5.035 4.480 0.000 0.000 0.340 370 M C -1.033 175.266 176.300 -0.001 0.000 1.057 370 M CA -0.484 54.801 55.300 -0.025 0.000 0.984 370 M CB 1.362 33.879 32.600 -0.140 0.000 1.560 370 M HN 0.480 nan 8.290 nan 0.000 0.435 371 V N 3.843 123.776 119.914 0.031 0.000 2.614 371 V HA 0.286 4.406 4.120 0.000 0.000 0.291 371 V C 0.177 176.295 176.094 0.039 0.000 1.049 371 V CA -0.041 62.289 62.300 0.050 0.000 1.038 371 V CB 1.330 33.196 31.823 0.073 0.000 0.980 371 V HN 0.903 nan 8.190 nan 0.000 0.481 372 S N 2.728 118.467 115.700 0.065 0.000 2.568 372 S HA 0.570 5.040 4.470 0.000 0.000 0.293 372 S C -0.397 174.314 174.600 0.185 0.000 1.089 372 S CA -0.807 57.453 58.200 0.101 0.000 0.945 372 S CB 0.967 64.233 63.200 0.110 0.000 1.077 372 S HN 0.970 nan 8.310 nan 0.000 0.485 373 H N 1.641 120.736 119.070 0.041 0.000 2.437 373 H HA 0.720 5.276 4.556 0.000 0.000 0.338 373 H C -0.237 175.108 175.328 0.028 0.000 1.495 373 H CA -1.192 54.880 56.048 0.040 0.000 1.453 373 H CB 0.485 30.270 29.762 0.038 0.000 1.707 373 H HN 0.276 nan 8.280 nan 0.000 0.655 374 R N -0.237 120.212 120.500 -0.085 0.000 2.854 374 R HA 0.172 4.512 4.340 0.000 0.000 0.271 374 R C 0.966 177.046 176.300 -0.367 0.000 0.996 374 R CA -0.875 55.114 56.100 -0.185 0.000 0.961 374 R CB 1.499 31.755 30.300 -0.073 0.000 1.182 374 R HN 0.790 nan 8.270 nan 0.000 0.479 375 S N 0.546 116.087 115.700 -0.265 0.000 2.359 375 S HA -0.112 4.358 4.470 0.000 0.000 0.223 375 S C 0.912 175.422 174.600 -0.150 0.000 1.039 375 S CA 1.895 59.965 58.200 -0.218 0.000 1.042 375 S CB -0.239 62.890 63.200 -0.117 0.000 0.915 375 S HN 0.709 nan 8.310 nan 0.000 0.439 376 G N 2.568 111.308 108.800 -0.099 0.000 2.696 376 G HA2 0.440 4.400 3.960 0.000 0.000 0.329 376 G HA3 0.440 4.400 3.960 0.000 0.000 0.329 376 G C -0.367 174.507 174.900 -0.044 0.000 0.973 376 G CA -0.433 44.634 45.100 -0.057 0.000 1.257 376 G HN 0.256 nan 8.290 nan 0.000 0.456 377 E N 0.498 120.681 120.200 -0.028 0.000 2.330 377 E HA 0.599 4.949 4.350 0.000 0.000 0.256 377 E C 0.667 177.281 176.600 0.023 0.000 1.146 377 E CA -0.209 56.196 56.400 0.008 0.000 0.945 377 E CB 1.795 31.521 29.700 0.043 0.000 1.182 377 E HN 0.554 nan 8.360 nan 0.000 0.480 378 T N -2.987 111.591 114.554 0.039 0.000 2.716 378 T HA 0.199 4.549 4.350 0.000 0.000 0.286 378 T C 0.739 175.472 174.700 0.054 0.000 1.052 378 T CA -0.682 61.443 62.100 0.042 0.000 1.024 378 T CB 0.979 69.866 68.868 0.030 0.000 1.349 378 T HN 0.399 nan 8.240 nan 0.000 0.525 379 E N 0.191 120.423 120.200 0.054 0.000 2.478 379 E HA -0.046 4.304 4.350 0.000 0.000 0.198 379 E C 0.049 176.688 176.600 0.066 0.000 1.046 379 E CA 0.090 56.523 56.400 0.056 0.000 0.870 379 E CB -0.268 29.463 29.700 0.051 0.000 0.818 379 E HN 0.661 nan 8.360 nan 0.000 0.527 380 D N 2.359 122.803 120.400 0.073 0.000 2.390 380 D HA -0.020 4.620 4.640 0.000 0.000 0.249 380 D C 0.542 176.914 176.300 0.119 0.000 1.144 380 D CA 0.441 54.500 54.000 0.098 0.000 0.880 380 D CB 1.298 42.157 40.800 0.099 0.000 1.182 380 D HN 0.110 nan 8.370 nan 0.000 0.451 381 T N 1.269 115.899 114.554 0.127 0.000 3.186 381 T HA 0.015 4.365 4.350 0.000 0.000 0.257 381 T C 1.758 176.532 174.700 0.124 0.000 1.029 381 T CA -0.512 61.653 62.100 0.107 0.000 0.916 381 T CB -0.511 68.394 68.868 0.062 0.000 1.041 381 T HN 0.354 nan 8.240 nan 0.000 0.562 382 F N 3.261 123.242 119.950 0.051 0.000 2.063 382 F HA -0.215 4.312 4.527 0.000 0.000 0.298 382 F C 1.879 177.712 175.800 0.055 0.000 1.105 382 F CA 2.297 60.331 58.000 0.056 0.000 1.215 382 F CB -0.315 38.716 39.000 0.052 0.000 0.972 382 F HN 0.387 nan 8.300 nan 0.000 0.483 383 I N -1.308 119.399 120.570 0.228 0.000 2.700 383 I HA -0.111 4.059 4.170 0.000 0.000 0.261 383 I C 2.175 178.296 176.117 0.007 0.000 1.219 383 I CA 1.287 62.668 61.300 0.134 0.000 1.463 383 I CB -1.096 37.006 38.000 0.171 0.000 1.092 383 I HN 0.152 nan 8.210 nan 0.000 0.452 384 A N 1.937 124.742 122.820 -0.025 0.000 1.855 384 A HA -0.196 4.124 4.320 0.000 0.000 0.215 384 A C 1.822 179.336 177.584 -0.117 0.000 1.191 384 A CA 2.142 54.135 52.037 -0.074 0.000 0.613 384 A CB -0.958 17.996 19.000 -0.077 0.000 0.829 384 A HN 0.493 nan 8.150 nan 0.000 0.442 385 D N -0.646 119.665 120.400 -0.149 0.000 2.178 385 D HA -0.105 4.535 4.640 0.000 0.000 0.201 385 D C 1.755 177.972 176.300 -0.137 0.000 0.980 385 D CA 1.038 54.967 54.000 -0.118 0.000 0.842 385 D CB -0.116 40.587 40.800 -0.162 0.000 0.948 385 D HN 0.353 nan 8.370 nan 0.000 0.472 386 L N 0.104 121.178 121.223 -0.248 0.000 2.056 386 L HA -0.074 4.266 4.340 0.000 0.000 0.207 386 L C 2.108 178.983 176.870 0.009 0.000 1.078 386 L CA 1.159 55.926 54.840 -0.122 0.000 0.749 386 L CB -0.464 41.569 42.059 -0.043 0.000 0.901 386 L HN -0.009 nan 8.230 nan 0.000 0.433 387 V N -1.197 118.724 119.914 0.013 0.000 2.407 387 V HA -0.241 3.879 4.120 0.000 0.000 0.248 387 V C 2.369 178.496 176.094 0.055 0.000 1.055 387 V CA 1.977 64.307 62.300 0.051 0.000 1.049 387 V CB 0.017 31.868 31.823 0.046 0.000 0.662 387 V HN 0.349 nan 8.190 nan 0.000 0.455 388 V N 0.593 120.514 119.914 0.012 0.000 2.283 388 V HA -0.081 4.039 4.120 0.000 0.000 0.243 388 V C 2.735 178.916 176.094 0.145 0.000 1.039 388 V CA 2.006 64.324 62.300 0.030 0.000 1.016 388 V CB -1.494 30.249 31.823 -0.133 0.000 0.650 388 V HN 0.613 nan 8.190 nan 0.000 0.449 389 G N -0.222 108.670 108.800 0.152 0.000 2.469 389 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 389 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 389 G C 1.527 176.501 174.900 0.124 0.000 1.150 389 G CA 0.972 46.173 45.100 0.168 0.000 0.763 389 G HN 0.472 nan 8.290 nan 0.000 0.561 390 L N -0.876 120.423 121.223 0.127 0.000 2.492 390 L HA 0.211 4.551 4.340 0.000 0.000 0.223 390 L C 1.659 178.620 176.870 0.152 0.000 1.132 390 L CA 0.171 55.118 54.840 0.178 0.000 0.850 390 L CB 0.020 42.215 42.059 0.228 0.000 0.966 390 L HN 0.287 nan 8.230 nan 0.000 0.454 391 R N 0.494 121.052 120.500 0.097 0.000 3.416 391 R HA -0.227 4.113 4.340 0.000 0.000 0.263 391 R C 1.368 177.704 176.300 0.061 0.000 1.053 391 R CA 0.687 56.807 56.100 0.034 0.000 0.705 391 R CB -1.419 28.835 30.300 -0.076 0.000 1.124 391 R HN 0.490 nan 8.270 nan 0.000 0.444 392 T N -3.807 110.860 114.554 0.188 0.000 2.985 392 T HA 0.110 4.460 4.350 0.000 0.000 0.266 392 T C 1.545 176.366 174.700 0.202 0.000 1.076 392 T CA 1.366 63.642 62.100 0.293 0.000 1.135 392 T CB 0.264 69.322 68.868 0.317 0.000 0.890 392 T HN 0.967 nan 8.240 nan 0.000 0.480 393 G N 1.398 110.290 108.800 0.153 0.000 2.159 393 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 393 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 393 G C -0.150 174.882 174.900 0.220 0.000 0.977 393 G CA 0.314 45.501 45.100 0.146 0.000 0.652 393 G HN 1.087 nan 8.290 nan 0.000 0.531 394 Q N -1.098 118.838 119.800 0.226 0.000 2.313 394 Q HA 0.765 5.105 4.340 0.000 0.000 0.260 394 Q C -1.100 175.002 176.000 0.171 0.000 0.972 394 Q CA -1.087 54.875 55.803 0.264 0.000 0.886 394 Q CB 2.171 31.092 28.738 0.305 0.000 1.373 394 Q HN 0.570 nan 8.270 nan 0.000 0.416 395 I N 1.532 122.223 120.570 0.201 0.000 2.730 395 I HA 0.521 4.691 4.170 0.000 0.000 0.298 395 I C -1.602 174.576 176.117 0.101 0.000 1.089 395 I CA -0.922 60.446 61.300 0.113 0.000 1.041 395 I CB 2.248 40.308 38.000 0.100 0.000 1.235 395 I HN 0.729 nan 8.210 nan 0.000 0.423 396 K N 4.807 125.195 120.400 -0.020 0.000 2.464 396 K HA 0.329 4.649 4.320 0.000 0.000 0.252 396 K C -0.616 175.749 176.600 -0.392 0.000 1.000 396 K CA -0.179 56.033 56.287 -0.125 0.000 0.951 396 K CB 1.229 33.651 32.500 -0.131 0.000 1.183 396 K HN 0.677 nan 8.250 nan 0.000 0.445 397 T N 2.146 116.471 114.554 -0.382 0.000 3.399 397 T HA 0.334 4.684 4.350 0.000 0.000 0.305 397 T C -0.028 174.486 174.700 -0.310 0.000 0.983 397 T CA 0.429 62.257 62.100 -0.454 0.000 0.967 397 T CB -0.033 68.786 68.868 -0.082 0.000 1.186 397 T HN 0.964 nan 8.240 nan 0.000 0.504 398 G N 1.104 109.692 108.800 -0.354 0.000 2.592 398 G HA2 0.325 4.285 3.960 0.000 0.000 0.684 398 G HA3 0.325 4.285 3.960 0.000 0.000 0.684 398 G C -0.074 174.790 174.900 -0.060 0.000 1.291 398 G CA -0.452 44.634 45.100 -0.023 0.000 0.891 398 G HN 0.800 nan 8.290 nan 0.000 0.544 399 A N 0.302 123.080 122.820 -0.070 0.000 2.327 399 A HA 0.758 5.078 4.320 0.000 0.000 0.255 399 A C -1.178 176.214 177.584 -0.321 0.000 1.099 399 A CA -0.276 51.619 52.037 -0.237 0.000 0.801 399 A CB 0.245 19.054 19.000 -0.318 0.000 1.062 399 A HN 0.835 nan 8.150 nan 0.000 0.496 400 P HA 0.361 nan 4.420 nan 0.000 0.228 400 P C -0.672 176.382 177.300 -0.409 0.000 1.748 400 P CA 0.725 63.578 63.100 -0.412 0.000 0.909 400 P CB -0.376 31.073 31.700 -0.417 0.000 1.882 401 A N 0.953 123.603 122.820 -0.284 0.000 2.589 401 A HA 0.728 5.048 4.320 0.000 0.000 0.296 401 A C -0.823 176.736 177.584 -0.041 0.000 1.062 401 A CA -0.762 51.201 52.037 -0.124 0.000 0.686 401 A CB 1.223 20.168 19.000 -0.093 0.000 1.282 401 A HN 0.189 nan 8.150 nan 0.000 0.404 402 R N 1.000 121.504 120.500 0.007 0.000 1.181 402 R HA -0.108 4.232 4.340 0.000 0.000 0.422 402 R C 0.453 176.766 176.300 0.021 0.000 1.335 402 R CA 0.503 56.616 56.100 0.022 0.000 1.047 402 R CB -1.610 28.706 30.300 0.026 0.000 3.189 402 R HN 0.814 nan 8.270 nan 0.000 0.504 403 S N 1.601 117.318 115.700 0.029 0.000 2.469 403 S HA -0.156 4.314 4.470 0.000 0.000 0.238 403 S C 1.688 176.312 174.600 0.040 0.000 0.998 403 S CA 1.393 59.613 58.200 0.033 0.000 0.957 403 S CB -0.071 63.149 63.200 0.034 0.000 0.764 403 S HN 0.722 nan 8.310 nan 0.000 0.514 404 E N 1.383 121.609 120.200 0.044 0.000 2.347 404 E HA -0.095 4.255 4.350 0.000 0.000 0.196 404 E C 1.463 178.105 176.600 0.070 0.000 1.008 404 E CA 0.578 57.011 56.400 0.055 0.000 0.852 404 E CB -0.070 29.661 29.700 0.052 0.000 0.783 404 E HN 0.326 nan 8.360 nan 0.000 0.505 405 R N 0.673 121.209 120.500 0.060 0.000 2.062 405 R HA 0.243 4.583 4.340 0.000 0.000 0.218 405 R C 2.767 179.091 176.300 0.040 0.000 1.161 405 R CA 0.476 56.612 56.100 0.060 0.000 0.994 405 R CB -1.108 29.216 30.300 0.040 0.000 0.888 405 R HN 0.196 nan 8.270 nan 0.000 0.442 406 L N 1.279 122.517 121.223 0.025 0.000 2.127 406 L HA -0.106 4.234 4.340 0.000 0.000 0.211 406 L C 2.587 179.483 176.870 0.042 0.000 1.089 406 L CA 1.387 56.244 54.840 0.028 0.000 0.757 406 L CB -0.729 41.341 42.059 0.018 0.000 0.899 406 L HN 0.155 nan 8.230 nan 0.000 0.434 407 A N 0.152 122.998 122.820 0.044 0.000 1.917 407 A HA -0.265 4.055 4.320 0.000 0.000 0.219 407 A C 2.293 179.903 177.584 0.043 0.000 1.182 407 A CA 2.018 54.081 52.037 0.045 0.000 0.633 407 A CB -0.344 18.687 19.000 0.050 0.000 0.819 407 A HN 0.244 nan 8.150 nan 0.000 0.448 408 K N 0.054 120.483 120.400 0.048 0.000 2.001 408 K HA 0.062 4.382 4.320 0.000 0.000 0.208 408 K C 1.788 178.405 176.600 0.027 0.000 1.048 408 K CA 1.252 57.561 56.287 0.036 0.000 0.932 408 K CB -0.653 31.876 32.500 0.049 0.000 0.715 408 K HN 0.507 nan 8.250 nan 0.000 0.437 409 L N 1.031 122.300 121.223 0.077 0.000 2.079 409 L HA -0.214 4.126 4.340 0.000 0.000 0.210 409 L C 1.781 178.740 176.870 0.148 0.000 1.081 409 L CA 1.095 56.043 54.840 0.179 0.000 0.752 409 L CB -0.615 41.549 42.059 0.175 0.000 0.896 409 L HN 0.233 nan 8.230 nan 0.000 0.433 410 N N -0.087 118.663 118.700 0.082 0.000 2.166 410 N HA -0.212 4.528 4.740 0.000 0.000 0.186 410 N C 1.916 177.435 175.510 0.015 0.000 1.019 410 N CA 1.096 54.181 53.050 0.060 0.000 0.856 410 N CB -0.200 38.313 38.487 0.043 0.000 0.993 410 N HN 0.303 nan 8.380 nan 0.000 0.426 411 Q N 0.839 120.631 119.800 -0.013 0.000 2.079 411 Q HA 0.083 4.423 4.340 0.000 0.000 0.200 411 Q C 1.996 177.910 176.000 -0.144 0.000 0.974 411 Q CA 1.040 56.812 55.803 -0.051 0.000 0.840 411 Q CB -0.290 28.426 28.738 -0.036 0.000 0.898 411 Q HN 0.352 nan 8.270 nan 0.000 0.430 412 L N -0.347 120.728 121.223 -0.248 0.000 2.131 412 L HA -0.152 4.188 4.340 0.000 0.000 0.210 412 L C 2.218 178.809 176.870 -0.466 0.000 1.092 412 L CA 0.707 55.204 54.840 -0.572 0.000 0.759 412 L CB -0.370 41.029 42.059 -1.099 0.000 0.903 412 L HN 0.295 nan 8.230 nan 0.000 0.435 413 L N -0.652 120.486 121.223 -0.142 0.000 2.046 413 L HA -0.208 4.132 4.340 0.000 0.000 0.208 413 L C 2.846 179.700 176.870 -0.026 0.000 1.077 413 L CA 1.325 56.194 54.840 0.049 0.000 0.747 413 L CB -0.423 41.717 42.059 0.135 0.000 0.896 413 L HN 0.236 nan 8.230 nan 0.000 0.432 414 R N -0.075 120.395 120.500 -0.050 0.000 2.075 414 R HA -0.107 4.233 4.340 0.000 0.000 0.232 414 R C 2.261 178.511 176.300 -0.083 0.000 1.126 414 R CA 1.232 57.307 56.100 -0.042 0.000 0.963 414 R CB -0.401 29.886 30.300 -0.020 0.000 0.858 414 R HN 0.304 nan 8.270 nan 0.000 0.435 415 I N 0.953 121.422 120.570 -0.169 0.000 2.179 415 I HA -0.284 3.886 4.170 0.000 0.000 0.242 415 I C 2.673 178.633 176.117 -0.261 0.000 1.088 415 I CA 1.416 62.537 61.300 -0.298 0.000 1.357 415 I CB -0.295 37.388 38.000 -0.529 0.000 1.051 415 I HN 0.261 nan 8.210 nan 0.000 0.409 416 E N 1.045 121.121 120.200 -0.206 0.000 2.058 416 E HA -0.328 4.022 4.350 0.000 0.000 0.194 416 E C 2.153 178.719 176.600 -0.057 0.000 0.997 416 E CA 1.785 58.119 56.400 -0.110 0.000 0.801 416 E CB -0.113 29.573 29.700 -0.023 0.000 0.746 416 E HN 0.485 nan 8.360 nan 0.000 0.450 417 E N 0.307 120.482 120.200 -0.041 0.000 2.110 417 E HA -0.266 4.084 4.350 0.000 0.000 0.193 417 E C 2.052 178.642 176.600 -0.017 0.000 0.988 417 E CA 1.369 57.760 56.400 -0.015 0.000 0.804 417 E CB -0.073 29.623 29.700 -0.005 0.000 0.745 417 E HN 0.383 nan 8.360 nan 0.000 0.458 418 E N 0.288 120.469 120.200 -0.031 0.000 2.107 418 E HA -0.149 4.201 4.350 0.000 0.000 0.191 418 E C 2.198 178.790 176.600 -0.013 0.000 0.982 418 E CA 0.602 56.996 56.400 -0.009 0.000 0.809 418 E CB -0.014 29.694 29.700 0.013 0.000 0.756 418 E HN 0.334 nan 8.360 nan 0.000 0.459 419 L N 0.183 121.373 121.223 -0.055 0.000 2.217 419 L HA 0.058 4.398 4.340 0.000 0.000 0.211 419 L C 1.746 178.622 176.870 0.010 0.000 1.107 419 L CA 0.494 55.309 54.840 -0.042 0.000 0.783 419 L CB -0.749 41.244 42.059 -0.110 0.000 0.919 419 L HN 0.446 nan 8.230 nan 0.000 0.442 420 G N 0.786 109.591 108.800 0.009 0.000 2.622 420 G HA2 -0.425 3.535 3.960 0.000 0.000 0.307 420 G HA3 -0.425 3.535 3.960 0.000 0.000 0.307 420 G C 0.388 175.311 174.900 0.037 0.000 1.226 420 G CA 0.631 45.745 45.100 0.023 0.000 0.997 420 G HN 0.304 nan 8.290 nan 0.000 0.551 421 D N 1.606 122.032 120.400 0.043 0.000 2.348 421 D HA 0.046 4.686 4.640 0.000 0.000 0.216 421 D C 1.849 178.191 176.300 0.070 0.000 0.970 421 D CA 0.651 54.682 54.000 0.051 0.000 0.889 421 D CB -0.146 40.680 40.800 0.043 0.000 0.912 421 D HN 0.326 nan 8.370 nan 0.000 0.524 422 N N 0.360 119.113 118.700 0.088 0.000 2.421 422 N HA 0.150 4.890 4.740 0.000 0.000 0.201 422 N C -0.282 175.335 175.510 0.179 0.000 1.198 422 N CA 0.112 53.248 53.050 0.142 0.000 0.838 422 N CB 0.551 39.156 38.487 0.197 0.000 1.011 422 N HN 0.043 nan 8.380 nan 0.000 0.463 423 A N 0.132 123.024 122.820 0.120 0.000 2.414 423 A HA 0.660 4.980 4.320 0.000 0.000 0.306 423 A C -0.302 177.353 177.584 0.118 0.000 1.054 423 A CA -0.674 51.437 52.037 0.124 0.000 0.724 423 A CB 1.618 20.658 19.000 0.066 0.000 1.267 423 A HN -0.024 nan 8.150 nan 0.000 0.418 424 V N -0.605 119.388 119.914 0.132 0.000 2.823 424 V HA 0.860 4.980 4.120 0.000 0.000 0.312 424 V C -0.767 175.456 176.094 0.214 0.000 1.072 424 V CA -0.894 61.493 62.300 0.145 0.000 0.937 424 V CB 1.562 33.443 31.823 0.095 0.000 1.013 424 V HN 1.092 nan 8.190 nan 0.000 0.430 425 F N 4.046 124.043 119.950 0.077 0.000 2.411 425 F HA 0.762 5.289 4.527 0.000 0.000 0.350 425 F C 1.242 177.104 175.800 0.104 0.000 1.114 425 F CA -0.151 57.910 58.000 0.102 0.000 1.135 425 F CB 1.606 40.665 39.000 0.098 0.000 1.120 425 F HN 0.893 nan 8.300 nan 0.000 0.495 426 A N 5.168 127.740 122.820 -0.413 0.000 1.986 426 A HA 0.140 4.460 4.320 0.000 0.000 0.220 426 A C 2.012 179.362 177.584 -0.391 0.000 1.171 426 A CA 1.639 53.490 52.037 -0.308 0.000 0.640 426 A CB -1.644 17.267 19.000 -0.148 0.000 0.811 426 A HN 1.766 nan 8.150 nan 0.000 0.451 427 G N -0.793 107.446 108.800 -0.935 0.000 2.634 427 G HA2 -0.386 3.574 3.960 0.000 0.000 0.309 427 G HA3 -0.386 3.574 3.960 0.000 0.000 0.309 427 G C 0.655 175.541 174.900 -0.023 0.000 1.265 427 G CA 0.534 45.397 45.100 -0.394 0.000 0.998 427 G HN 0.387 nan 8.290 nan 0.000 0.551 428 E N 1.479 121.717 120.200 0.063 0.000 2.333 428 E HA -0.056 4.294 4.350 0.000 0.000 0.198 428 E C 1.830 178.454 176.600 0.039 0.000 1.007 428 E CA 0.919 57.397 56.400 0.129 0.000 0.845 428 E CB -0.267 29.473 29.700 0.067 0.000 0.766 428 E HN 0.482 nan 8.360 nan 0.000 0.507 429 N N 0.979 119.673 118.700 -0.010 0.000 2.322 429 N HA -0.001 4.739 4.740 0.000 0.000 0.216 429 N C 1.204 176.661 175.510 -0.089 0.000 1.144 429 N CA -0.098 52.904 53.050 -0.080 0.000 0.830 429 N CB -0.237 38.233 38.487 -0.028 0.000 1.034 429 N HN 0.241 nan 8.380 nan 0.000 0.484 430 F N 0.533 120.489 119.950 0.010 0.000 2.161 430 F HA -0.169 4.359 4.527 0.000 0.000 0.300 430 F C 2.356 178.210 175.800 0.089 0.000 1.089 430 F CA 1.163 59.191 58.000 0.046 0.000 1.282 430 F CB -0.853 38.217 39.000 0.116 0.000 1.010 430 F HN 0.102 nan 8.300 nan 0.000 0.485 431 H N -0.325 118.263 119.070 -0.803 0.000 2.352 431 H HA -0.137 4.419 4.556 0.000 0.000 0.299 431 H C 0.591 175.744 175.328 -0.292 0.000 1.097 431 H CA 2.349 58.093 56.048 -0.507 0.000 1.311 431 H CB -0.544 28.771 29.762 -0.744 0.000 1.377 431 H HN 0.578 nan 8.280 nan 0.000 0.504 432 H N -1.048 117.915 119.070 -0.179 0.000 2.502 432 H HA 0.230 4.786 4.556 0.000 0.000 0.268 432 H C 1.633 176.907 175.328 -0.090 0.000 1.177 432 H CA 0.003 55.973 56.048 -0.130 0.000 0.961 432 H CB 0.664 30.377 29.762 -0.081 0.000 1.737 432 H HN 0.491 nan 8.280 nan 0.000 0.569 433 G N 0.849 109.679 108.800 0.050 0.000 2.450 433 G HA2 -0.326 3.634 3.960 0.000 0.000 0.220 433 G HA3 -0.326 3.634 3.960 0.000 0.000 0.220 433 G C 1.624 176.485 174.900 -0.065 0.000 1.130 433 G CA 1.177 46.286 45.100 0.017 0.000 0.760 433 G HN 0.589 nan 8.290 nan 0.000 0.557 434 D N 1.024 121.327 120.400 -0.162 0.000 2.182 434 D HA -0.123 4.517 4.640 0.000 0.000 0.201 434 D C 1.886 178.015 176.300 -0.285 0.000 0.986 434 D CA 1.036 54.784 54.000 -0.419 0.000 0.847 434 D CB -0.373 39.721 40.800 -1.177 0.000 0.942 434 D HN 0.335 nan 8.370 nan 0.000 0.467 435 K N -0.599 119.692 120.400 -0.182 0.000 2.404 435 K HA 0.153 4.473 4.320 0.000 0.000 0.194 435 K C 0.774 177.312 176.600 -0.102 0.000 1.023 435 K CA -0.562 55.633 56.287 -0.154 0.000 1.094 435 K CB 0.329 32.718 32.500 -0.185 0.000 0.841 435 K HN 0.034 nan 8.250 nan 0.000 0.523 436 L N 0.000 121.178 121.223 -0.076 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 436 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502