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 1els_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 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 V N 2.868 122.833 119.914 0.086 0.000 2.540 2 V HA 0.232 4.352 4.120 0.000 0.000 0.297 2 V C 1.420 177.573 176.094 0.098 0.000 1.024 2 V CA 1.310 63.685 62.300 0.126 0.000 1.105 2 V CB 0.976 32.944 31.823 0.241 0.000 0.938 2 V HN 1.216 nan 8.190 nan 0.000 0.482 3 S N 2.746 118.495 115.700 0.082 0.000 2.526 3 S HA 0.261 4.731 4.470 0.000 0.000 0.220 3 S C 0.325 174.963 174.600 0.065 0.000 1.017 3 S CA -0.317 57.920 58.200 0.062 0.000 0.930 3 S CB 0.141 63.367 63.200 0.044 0.000 0.856 3 S HN 0.802 nan 8.310 nan 0.000 0.497 4 K N 0.710 121.154 120.400 0.074 0.000 2.579 4 K HA 0.419 4.739 4.320 0.000 0.000 0.257 4 K C -2.278 174.365 176.600 0.072 0.000 0.950 4 K CA -0.526 55.805 56.287 0.073 0.000 0.862 4 K CB 1.713 34.243 32.500 0.050 0.000 1.317 4 K HN -0.020 nan 8.250 nan 0.000 0.436 5 V N 5.115 125.068 119.914 0.065 0.000 2.357 5 V HA 0.485 4.605 4.120 0.000 0.000 0.284 5 V C -1.073 175.082 176.094 0.100 0.000 1.018 5 V CA -0.628 61.679 62.300 0.011 0.000 0.841 5 V CB 0.730 32.479 31.823 -0.124 0.000 0.991 5 V HN 0.738 nan 8.190 nan 0.000 0.437 6 Y N 3.957 124.234 120.300 -0.038 0.000 2.576 6 Y HA 0.867 5.417 4.550 -0.000 0.000 0.346 6 Y C -0.377 175.504 175.900 -0.032 0.000 1.018 6 Y CA -0.608 57.478 58.100 -0.024 0.000 1.050 6 Y CB 2.115 40.568 38.460 -0.013 0.000 1.280 6 Y HN 0.750 nan 8.280 nan 0.000 0.474 7 A N 4.442 126.768 122.820 -0.823 0.000 2.539 7 A HA 0.908 5.228 4.320 0.000 0.000 0.296 7 A C -1.568 175.606 177.584 -0.684 0.000 1.073 7 A CA -0.992 50.736 52.037 -0.515 0.000 0.700 7 A CB 1.832 20.653 19.000 -0.299 0.000 1.296 7 A HN 0.956 nan 8.150 nan 0.000 0.405 8 R N -0.279 120.046 120.500 -0.293 0.000 2.799 8 R HA 0.790 5.130 4.340 0.000 0.000 0.270 8 R C -0.665 175.550 176.300 -0.143 0.000 1.010 8 R CA -0.275 55.731 56.100 -0.156 0.000 0.916 8 R CB 1.615 31.935 30.300 0.033 0.000 1.228 8 R HN 0.796 nan 8.270 nan 0.000 0.469 9 S N 1.033 116.644 115.700 -0.147 0.000 2.499 9 S HA 0.573 5.043 4.470 0.000 0.000 0.279 9 S C 0.077 174.540 174.600 -0.229 0.000 1.219 9 S CA -0.330 57.719 58.200 -0.251 0.000 1.062 9 S CB 0.902 63.891 63.200 -0.351 0.000 0.978 9 S HN 0.669 nan 8.310 nan 0.000 0.489 10 V N 2.814 122.556 119.914 -0.286 0.000 3.158 10 V HA 0.729 4.849 4.120 0.000 0.000 0.311 10 V C -1.541 174.325 176.094 -0.380 0.000 1.181 10 V CA -1.169 61.017 62.300 -0.190 0.000 1.054 10 V CB 0.670 32.476 31.823 -0.028 0.000 1.085 10 V HN 0.834 nan 8.190 nan 0.000 0.446 11 Y N 0.743 121.017 120.300 -0.043 0.000 2.453 11 Y HA 0.692 5.242 4.550 0.000 0.000 0.326 11 Y C 0.161 176.043 175.900 -0.030 0.000 1.186 11 Y CA -0.151 57.923 58.100 -0.043 0.000 1.200 11 Y CB 1.287 39.748 38.460 0.003 0.000 1.247 11 Y HN 0.982 nan 8.280 nan 0.000 0.482 12 D N -1.482 118.995 120.400 0.128 0.000 2.392 12 D HA 0.192 4.832 4.640 0.000 0.000 0.246 12 D C 0.378 176.727 176.300 0.081 0.000 1.013 12 D CA -0.782 53.257 54.000 0.066 0.000 0.993 12 D CB 1.391 42.194 40.800 0.005 0.000 1.219 12 D HN 0.407 nan 8.370 nan 0.000 0.538 13 S N -0.102 115.630 115.700 0.053 0.000 2.461 13 S HA -0.195 4.275 4.470 0.000 0.000 0.246 13 S C 1.292 175.917 174.600 0.042 0.000 1.007 13 S CA 1.079 59.306 58.200 0.046 0.000 0.976 13 S CB -0.405 62.813 63.200 0.031 0.000 0.763 13 S HN 0.536 nan 8.310 nan 0.000 0.508 14 R N 0.082 120.610 120.500 0.048 0.000 2.509 14 R HA 0.311 4.651 4.340 0.000 0.000 0.300 14 R C 1.259 177.604 176.300 0.076 0.000 0.985 14 R CA 0.372 56.498 56.100 0.044 0.000 1.092 14 R CB 0.379 30.692 30.300 0.022 0.000 1.237 14 R HN 0.369 nan 8.270 nan 0.000 0.546 15 G N 1.339 110.211 108.800 0.120 0.000 2.143 15 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 15 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 15 G C -0.479 174.603 174.900 0.304 0.000 0.991 15 G CA -0.256 44.951 45.100 0.178 0.000 0.689 15 G HN 0.275 nan 8.290 nan 0.000 0.522 16 N N 0.895 119.716 118.700 0.202 0.000 2.399 16 N HA 0.517 5.257 4.740 0.000 0.000 0.295 16 N C -2.684 172.759 175.510 -0.113 0.000 1.048 16 N CA -1.523 51.574 53.050 0.079 0.000 0.886 16 N CB 1.865 40.357 38.487 0.008 0.000 1.185 16 N HN -0.018 nan 8.380 nan 0.000 0.487 17 P HA 0.055 nan 4.420 nan 0.000 0.267 17 P C -0.201 176.844 177.300 -0.425 0.000 1.201 17 P CA 0.392 63.062 63.100 -0.717 0.000 0.775 17 P CB 0.655 31.715 31.700 -1.068 0.000 0.854 18 T N 0.587 114.910 114.554 -0.385 0.000 2.802 18 T HA 0.367 4.717 4.350 0.000 0.000 0.311 18 T C -1.393 173.168 174.700 -0.232 0.000 1.405 18 T CA -0.542 61.415 62.100 -0.239 0.000 1.016 18 T CB 0.740 69.522 68.868 -0.144 0.000 1.352 18 T HN -0.055 nan 8.240 nan 0.000 0.498 19 V N 2.924 122.734 119.914 -0.172 0.000 2.465 19 V HA 0.512 4.632 4.120 0.000 0.000 0.279 19 V C 0.185 176.212 176.094 -0.113 0.000 1.045 19 V CA -0.351 61.858 62.300 -0.152 0.000 0.938 19 V CB 1.254 32.996 31.823 -0.134 0.000 0.986 19 V HN 0.832 nan 8.190 nan 0.000 0.467 20 E N 4.122 124.262 120.200 -0.101 0.000 2.155 20 E HA 0.563 4.913 4.350 0.000 0.000 0.264 20 E C -1.642 174.927 176.600 -0.052 0.000 0.886 20 E CA -0.466 55.900 56.400 -0.057 0.000 0.752 20 E CB 1.915 31.599 29.700 -0.028 0.000 1.133 20 E HN 0.471 nan 8.360 nan 0.000 0.414 21 V N 4.805 124.695 119.914 -0.040 0.000 2.398 21 V HA 0.317 4.437 4.120 0.000 0.000 0.286 21 V C -0.533 175.575 176.094 0.023 0.000 1.026 21 V CA -0.586 61.695 62.300 -0.032 0.000 0.868 21 V CB 1.625 33.408 31.823 -0.067 0.000 0.982 21 V HN 0.711 nan 8.190 nan 0.000 0.443 22 E N 4.652 124.898 120.200 0.078 0.000 2.210 22 E HA 0.586 4.936 4.350 0.000 0.000 0.266 22 E C -1.117 175.532 176.600 0.082 0.000 0.883 22 E CA -0.710 55.741 56.400 0.085 0.000 0.761 22 E CB 2.986 32.738 29.700 0.086 0.000 1.156 22 E HN 0.489 nan 8.360 nan 0.000 0.412 23 L N 2.319 123.592 121.223 0.084 0.000 2.313 23 L HA 0.424 4.764 4.340 0.000 0.000 0.283 23 L C -0.786 176.169 176.870 0.143 0.000 1.013 23 L CA -0.161 54.726 54.840 0.078 0.000 0.816 23 L CB 1.578 43.669 42.059 0.052 0.000 1.236 23 L HN 0.502 nan 8.230 nan 0.000 0.419 24 T N 2.323 116.943 114.554 0.110 0.000 2.902 24 T HA 0.700 5.050 4.350 0.000 0.000 0.283 24 T C -0.091 174.697 174.700 0.146 0.000 1.009 24 T CA -0.372 61.795 62.100 0.112 0.000 1.051 24 T CB 1.555 70.449 68.868 0.044 0.000 0.999 24 T HN 0.779 nan 8.240 nan 0.000 0.474 25 T N -1.641 113.020 114.554 0.178 0.000 2.754 25 T HA 0.351 4.701 4.350 0.000 0.000 0.296 25 T C 0.787 175.562 174.700 0.124 0.000 1.205 25 T CA -0.838 61.355 62.100 0.155 0.000 1.009 25 T CB 1.478 70.449 68.868 0.171 0.000 1.368 25 T HN 0.476 nan 8.240 nan 0.000 0.509 26 E N 0.575 120.829 120.200 0.089 0.000 2.510 26 E HA -0.083 4.267 4.350 0.000 0.000 0.202 26 E C 0.607 177.254 176.600 0.078 0.000 1.072 26 E CA 0.711 57.149 56.400 0.064 0.000 0.883 26 E CB -0.169 29.556 29.700 0.042 0.000 0.818 26 E HN 0.695 nan 8.360 nan 0.000 0.548 27 K N 0.447 120.931 120.400 0.141 0.000 2.438 27 K HA 0.341 4.661 4.320 0.000 0.000 0.205 27 K C 0.623 177.285 176.600 0.103 0.000 1.033 27 K CA 0.421 56.802 56.287 0.157 0.000 1.089 27 K CB 1.618 34.268 32.500 0.249 0.000 0.857 27 K HN 0.221 nan 8.250 nan 0.000 0.522 28 G N 0.538 109.346 108.800 0.013 0.000 2.331 28 G HA2 -0.108 3.852 3.960 0.000 0.000 0.402 28 G HA3 -0.108 3.852 3.960 0.000 0.000 0.402 28 G C -1.454 173.242 174.900 -0.340 0.000 1.275 28 G CA -0.964 43.993 45.100 -0.238 0.000 1.003 28 G HN -0.102 nan 8.290 nan 0.000 0.500 29 V N 0.309 119.930 119.914 -0.488 0.000 2.394 29 V HA 0.725 4.845 4.120 0.000 0.000 0.282 29 V C -0.460 175.285 176.094 -0.583 0.000 1.031 29 V CA -0.410 61.688 62.300 -0.337 0.000 0.881 29 V CB 0.758 32.467 31.823 -0.191 0.000 0.982 29 V HN 0.590 nan 8.190 nan 0.000 0.451 30 F N 3.691 123.643 119.950 0.004 0.000 2.495 30 F HA 0.768 5.295 4.527 0.000 0.000 0.327 30 F C 0.270 176.076 175.800 0.010 0.000 1.103 30 F CA -0.604 57.402 58.000 0.010 0.000 0.949 30 F CB 1.838 40.844 39.000 0.010 0.000 1.142 30 F HN 0.424 nan 8.300 nan 0.000 0.457 31 R N 1.004 121.592 120.500 0.147 0.000 2.888 31 R HA 0.865 5.205 4.340 0.000 0.000 0.266 31 R C -1.377 174.969 176.300 0.076 0.000 1.020 31 R CA -0.624 55.528 56.100 0.087 0.000 0.963 31 R CB 2.097 32.429 30.300 0.054 0.000 1.197 31 R HN 0.832 nan 8.270 nan 0.000 0.481 32 S N 1.826 117.546 115.700 0.033 0.000 2.550 32 S HA 0.565 5.035 4.470 0.000 0.000 0.270 32 S C -0.771 173.822 174.600 -0.010 0.000 1.145 32 S CA -0.918 57.287 58.200 0.009 0.000 0.852 32 S CB 1.293 64.469 63.200 -0.039 0.000 1.119 32 S HN 0.506 nan 8.310 nan 0.000 0.465 33 I N 1.633 122.199 120.570 -0.007 0.000 2.509 33 I HA 0.478 4.648 4.170 0.000 0.000 0.293 33 I C -0.792 175.305 176.117 -0.032 0.000 1.020 33 I CA -1.282 60.007 61.300 -0.019 0.000 1.088 33 I CB 2.129 40.132 38.000 0.005 0.000 1.267 33 I HN 0.433 nan 8.210 nan 0.000 0.430 34 V N 7.453 127.336 119.914 -0.053 0.000 2.465 34 V HA 0.279 4.399 4.120 0.000 0.000 0.279 34 V C -1.710 174.361 176.094 -0.038 0.000 1.045 34 V CA -1.285 60.980 62.300 -0.057 0.000 0.938 34 V CB 1.203 32.980 31.823 -0.076 0.000 0.986 34 V HN 0.610 nan 8.190 nan 0.000 0.467 35 P HA 0.218 nan 4.420 nan 0.000 0.288 35 P C 0.188 177.474 177.300 -0.023 0.000 1.291 35 P CA 0.050 63.148 63.100 -0.003 0.000 0.766 35 P CB 1.160 32.872 31.700 0.020 0.000 1.242 36 S N -2.049 113.638 115.700 -0.022 0.000 5.452 36 S HA 0.305 4.775 4.470 0.000 0.000 0.133 36 S C 0.711 175.294 174.600 -0.029 0.000 1.088 36 S CA 0.656 58.836 58.200 -0.033 0.000 1.304 36 S CB -0.753 62.419 63.200 -0.046 0.000 2.087 36 S HN 0.691 nan 8.310 nan 0.000 0.718 37 G N 2.441 111.223 108.800 -0.030 0.000 2.764 37 G HA2 0.348 4.308 3.960 0.000 0.000 0.264 37 G HA3 0.348 4.308 3.960 0.000 0.000 0.264 37 G C 0.047 174.937 174.900 -0.017 0.000 0.517 37 G CA 0.523 45.607 45.100 -0.027 0.000 1.109 37 G HN 1.162 nan 8.290 nan 0.000 0.249 38 A N 1.965 124.784 122.820 -0.002 0.000 2.423 38 A HA 0.859 5.179 4.320 0.000 0.000 0.304 38 A C 0.688 178.293 177.584 0.036 0.000 1.104 38 A CA 0.227 52.271 52.037 0.012 0.000 0.757 38 A CB 1.827 20.831 19.000 0.006 0.000 1.313 38 A HN 0.923 nan 8.150 nan 0.000 0.423 39 S N -0.703 115.016 115.700 0.032 0.000 2.727 39 S HA 0.148 4.618 4.470 0.000 0.000 0.249 39 S C 0.436 175.041 174.600 0.010 0.000 1.079 39 S CA 0.698 58.917 58.200 0.032 0.000 0.912 39 S CB -0.170 63.048 63.200 0.031 0.000 0.861 39 S HN 1.764 nan 8.310 nan 0.000 0.484 40 T N 1.633 116.192 114.554 0.008 0.000 1.801 40 T HA -0.023 4.327 4.350 0.000 0.000 0.529 40 T C 0.471 175.174 174.700 0.005 0.000 0.987 40 T CA 0.440 62.543 62.100 0.006 0.000 2.708 40 T CB -0.538 68.332 68.868 0.003 0.000 1.601 40 T HN 0.408 nan 8.240 nan 0.000 0.383 41 G N 0.785 109.594 108.800 0.014 0.000 2.477 41 G HA2 0.538 4.498 3.960 0.000 0.000 0.304 41 G HA3 0.538 4.498 3.960 0.000 0.000 0.304 41 G C 1.254 176.175 174.900 0.036 0.000 1.175 41 G CA -0.600 44.521 45.100 0.035 0.000 0.907 41 G HN 1.755 nan 8.290 nan 0.000 0.509 42 V N -1.686 118.258 119.914 0.049 0.000 2.719 42 V HA 0.048 4.168 4.120 0.000 0.000 0.252 42 V C 1.059 177.032 176.094 -0.201 0.000 1.065 42 V CA 1.075 63.328 62.300 -0.079 0.000 1.086 42 V CB -1.030 30.724 31.823 -0.115 0.000 0.700 42 V HN 0.545 nan 8.190 nan 0.000 0.467 43 H N 2.569 121.637 119.070 -0.003 0.000 2.557 43 H HA 0.602 5.158 4.556 0.000 0.000 0.236 43 H C 0.078 175.401 175.328 -0.009 0.000 1.676 43 H CA -0.217 55.829 56.048 -0.003 0.000 1.197 43 H CB -0.402 29.362 29.762 0.004 0.000 1.604 43 H HN 0.819 nan 8.280 nan 0.000 0.509 44 E N -0.618 119.614 120.200 0.053 0.000 2.416 44 E HA 0.752 5.102 4.350 0.000 0.000 0.273 44 E C -0.717 175.887 176.600 0.007 0.000 0.935 44 E CA -1.764 54.656 56.400 0.034 0.000 0.784 44 E CB 1.543 31.259 29.700 0.027 0.000 1.301 44 E HN 0.179 nan 8.360 nan 0.000 0.454 45 A N 1.729 124.549 122.820 0.001 0.000 2.483 45 A HA 0.279 4.599 4.320 0.000 0.000 0.238 45 A C -0.118 177.457 177.584 -0.015 0.000 1.070 45 A CA -0.406 51.625 52.037 -0.010 0.000 0.770 45 A CB 0.107 19.099 19.000 -0.014 0.000 1.008 45 A HN 0.618 nan 8.150 nan 0.000 0.497 46 L N 1.518 122.729 121.223 -0.020 0.000 2.307 46 L HA 0.553 4.893 4.340 0.000 0.000 0.284 46 L C -0.483 176.371 176.870 -0.026 0.000 1.023 46 L CA -0.629 54.197 54.840 -0.023 0.000 0.810 46 L CB 1.364 43.408 42.059 -0.025 0.000 1.231 46 L HN 0.844 nan 8.230 nan 0.000 0.423 47 E N 5.315 125.500 120.200 -0.026 0.000 2.259 47 E HA 0.257 4.607 4.350 0.000 0.000 0.281 47 E C -0.542 176.042 176.600 -0.027 0.000 1.037 47 E CA -0.174 56.207 56.400 -0.032 0.000 0.854 47 E CB 1.420 31.101 29.700 -0.032 0.000 1.051 47 E HN 0.591 nan 8.360 nan 0.000 0.409 48 M N 3.943 123.527 119.600 -0.027 0.000 2.063 48 M HA 0.250 4.730 4.480 0.000 0.000 0.348 48 M C -1.004 175.291 176.300 -0.007 0.000 1.180 48 M CA -0.531 54.765 55.300 -0.006 0.000 1.059 48 M CB 0.481 33.084 32.600 0.005 0.000 1.544 48 M HN 0.344 nan 8.290 nan 0.000 0.447 49 R N 3.041 123.544 120.500 0.004 0.000 2.589 49 R HA 0.253 4.593 4.340 0.000 0.000 0.293 49 R C 0.151 176.468 176.300 0.029 0.000 0.963 49 R CA -0.590 55.502 56.100 -0.013 0.000 0.905 49 R CB 1.170 31.462 30.300 -0.014 0.000 1.144 49 R HN 0.698 nan 8.270 nan 0.000 0.459 50 D N 1.206 121.582 120.400 -0.041 0.000 2.158 50 D HA -0.118 4.522 4.640 0.000 0.000 0.197 50 D C 1.333 177.650 176.300 0.028 0.000 0.995 50 D CA 2.043 55.992 54.000 -0.086 0.000 0.846 50 D CB 0.113 40.806 40.800 -0.179 0.000 0.941 50 D HN 0.899 nan 8.370 nan 0.000 0.456 51 G N 0.620 109.442 108.800 0.036 0.000 2.284 51 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 51 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 51 G C 0.252 175.181 174.900 0.047 0.000 0.997 51 G CA 0.474 45.603 45.100 0.048 0.000 0.621 51 G HN 0.479 nan 8.290 nan 0.000 0.534 52 D N 0.969 121.396 120.400 0.044 0.000 2.349 52 D HA 0.307 4.947 4.640 0.000 0.000 0.266 52 D C 1.474 177.802 176.300 0.047 0.000 1.293 52 D CA 0.032 54.057 54.000 0.042 0.000 0.926 52 D CB 0.573 41.395 40.800 0.035 0.000 1.090 52 D HN 0.313 nan 8.370 nan 0.000 0.502 53 K N 1.121 121.543 120.400 0.036 0.000 2.442 53 K HA -0.062 4.258 4.320 0.000 0.000 0.198 53 K C 1.405 178.017 176.600 0.020 0.000 1.042 53 K CA 0.680 56.987 56.287 0.033 0.000 0.958 53 K CB 0.135 32.650 32.500 0.026 0.000 0.766 53 K HN 0.344 nan 8.250 nan 0.000 0.474 54 S N -0.079 115.625 115.700 0.006 0.000 2.573 54 S HA 0.260 4.730 4.470 0.000 0.000 0.244 54 S C -0.149 174.416 174.600 -0.058 0.000 0.984 54 S CA -0.629 57.557 58.200 -0.022 0.000 1.001 54 S CB -0.074 63.110 63.200 -0.026 0.000 0.788 54 S HN -0.013 nan 8.310 nan 0.000 0.456 55 K N 0.846 121.228 120.400 -0.031 0.000 2.616 55 K HA 0.159 4.479 4.320 0.000 0.000 0.255 55 K C -1.124 175.565 176.600 0.149 0.000 0.995 55 K CA -0.603 55.624 56.287 -0.099 0.000 0.860 55 K CB 0.850 33.284 32.500 -0.109 0.000 1.264 55 K HN 0.189 nan 8.250 nan 0.000 0.451 56 W N 4.695 126.002 121.300 0.011 0.000 5.271 56 W HA -0.297 4.363 4.660 0.000 0.000 0.364 56 W C 0.173 176.700 176.519 0.013 0.000 1.342 56 W CA 0.911 58.270 57.345 0.023 0.000 0.899 56 W CB -1.737 27.727 29.460 0.008 0.000 2.450 56 W HN 0.872 nan 8.180 nan 0.000 1.508 57 M N -2.034 117.664 119.600 0.162 0.000 2.856 57 M HA -0.272 4.208 4.480 0.000 0.000 0.189 57 M C 1.283 177.643 176.300 0.101 0.000 0.612 57 M CA 2.208 57.572 55.300 0.107 0.000 0.673 57 M CB -2.473 30.190 32.600 0.104 0.000 2.440 57 M HN 0.952 nan 8.290 nan 0.000 0.437 58 G N 0.515 109.389 108.800 0.123 0.000 2.132 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.228 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.228 58 G C 0.430 175.372 174.900 0.070 0.000 1.000 58 G CA 0.615 45.769 45.100 0.090 0.000 0.693 58 G HN 0.573 nan 8.290 nan 0.000 0.515 59 K N 0.050 120.504 120.400 0.089 0.000 2.506 59 K HA 0.355 4.675 4.320 0.000 0.000 0.204 59 K C 1.534 178.066 176.600 -0.113 0.000 1.045 59 K CA 0.026 56.315 56.287 0.003 0.000 1.074 59 K CB 1.071 33.570 32.500 -0.001 0.000 0.842 59 K HN 0.396 nan 8.250 nan 0.000 0.514 60 G N 0.828 109.571 108.800 -0.094 0.000 2.684 60 G HA2 0.216 4.176 3.960 0.000 0.000 0.255 60 G HA3 0.216 4.176 3.960 0.000 0.000 0.255 60 G C 0.460 175.172 174.900 -0.314 0.000 1.219 60 G CA -0.204 44.656 45.100 -0.400 0.000 0.901 60 G HN 0.110 nan 8.290 nan 0.000 0.548 61 V N -1.484 118.205 119.914 -0.375 0.000 3.098 61 V HA 0.334 4.454 4.120 0.000 0.000 0.416 61 V C 1.314 177.282 176.094 -0.210 0.000 1.449 61 V CA -0.350 61.806 62.300 -0.241 0.000 1.486 61 V CB -0.331 31.339 31.823 -0.255 0.000 1.277 61 V HN 0.618 nan 8.190 nan 0.000 0.623 62 L N -0.341 120.749 121.223 -0.222 0.000 2.083 62 L HA -0.080 4.260 4.340 0.000 0.000 0.209 62 L C 2.567 179.403 176.870 -0.057 0.000 1.083 62 L CA 2.437 57.187 54.840 -0.151 0.000 0.752 62 L CB -0.428 41.549 42.059 -0.137 0.000 0.899 62 L HN 0.619 nan 8.230 nan 0.000 0.433 63 H N -0.939 118.097 119.070 -0.056 0.000 2.268 63 H HA -0.098 4.458 4.556 0.000 0.000 0.304 63 H C 2.337 177.627 175.328 -0.064 0.000 1.064 63 H CA 0.898 56.919 56.048 -0.046 0.000 1.316 63 H CB 0.056 29.796 29.762 -0.036 0.000 1.386 63 H HN 0.349 nan 8.280 nan 0.000 0.496 64 A N 0.712 123.573 122.820 0.069 0.000 1.917 64 A HA -0.192 4.128 4.320 0.000 0.000 0.219 64 A C 2.509 180.060 177.584 -0.055 0.000 1.182 64 A CA 2.003 54.030 52.037 -0.017 0.000 0.633 64 A CB -0.943 18.028 19.000 -0.048 0.000 0.819 64 A HN 0.244 nan 8.150 nan 0.000 0.448 65 V N -0.015 119.850 119.914 -0.082 0.000 2.809 65 V HA -0.215 3.905 4.120 0.000 0.000 0.256 65 V C 2.223 178.259 176.094 -0.096 0.000 1.080 65 V CA 2.096 64.323 62.300 -0.122 0.000 1.102 65 V CB -0.715 31.013 31.823 -0.158 0.000 0.705 65 V HN 0.597 nan 8.190 nan 0.000 0.475 66 K N 0.205 120.584 120.400 -0.036 0.000 2.116 66 K HA -0.044 4.276 4.320 0.000 0.000 0.203 66 K C 1.935 178.522 176.600 -0.022 0.000 1.052 66 K CA 1.118 57.395 56.287 -0.017 0.000 0.952 66 K CB -0.286 32.232 32.500 0.029 0.000 0.729 66 K HN 0.337 nan 8.250 nan 0.000 0.446 67 N N 0.983 119.671 118.700 -0.020 0.000 2.272 67 N HA -0.120 4.620 4.740 0.000 0.000 0.185 67 N C 1.786 177.282 175.510 -0.023 0.000 1.014 67 N CA 0.847 53.884 53.050 -0.021 0.000 0.870 67 N CB -0.234 38.237 38.487 -0.026 0.000 0.975 67 N HN -0.027 nan 8.380 nan 0.000 0.433 68 V N 1.458 121.343 119.914 -0.048 0.000 2.273 68 V HA -0.118 4.002 4.120 0.000 0.000 0.242 68 V C 1.966 178.032 176.094 -0.046 0.000 1.035 68 V CA 1.239 63.504 62.300 -0.059 0.000 1.013 68 V CB -0.450 31.311 31.823 -0.103 0.000 0.652 68 V HN 0.267 nan 8.190 nan 0.000 0.452 69 N N 0.467 119.121 118.700 -0.076 0.000 2.069 69 N HA -0.169 4.571 4.740 0.000 0.000 0.191 69 N C 1.536 177.050 175.510 0.007 0.000 1.031 69 N CA 1.891 54.910 53.050 -0.051 0.000 0.852 69 N CB -0.356 38.068 38.487 -0.105 0.000 1.018 69 N HN 0.447 nan 8.380 nan 0.000 0.423 70 D N -0.600 119.803 120.400 0.005 0.000 2.271 70 D HA 0.049 4.689 4.640 0.000 0.000 0.206 70 D C 1.844 178.161 176.300 0.028 0.000 0.967 70 D CA 0.343 54.355 54.000 0.019 0.000 0.867 70 D CB 0.498 41.304 40.800 0.010 0.000 0.960 70 D HN 0.041 nan 8.370 nan 0.000 0.509 71 V N -0.077 119.852 119.914 0.027 0.000 3.050 71 V HA 0.100 4.220 4.120 0.000 0.000 0.223 71 V C 2.313 178.452 176.094 0.076 0.000 1.162 71 V CA -0.038 62.283 62.300 0.035 0.000 1.247 71 V CB -0.371 31.456 31.823 0.008 0.000 1.125 71 V HN -0.024 nan 8.190 nan 0.000 0.508 72 I N 1.262 121.879 120.570 0.078 0.000 2.163 72 I HA -0.264 3.906 4.170 0.000 0.000 0.243 72 I C 2.713 178.966 176.117 0.226 0.000 1.085 72 I CA 1.857 63.253 61.300 0.161 0.000 1.347 72 I CB -0.496 37.563 38.000 0.098 0.000 1.044 72 I HN 0.363 nan 8.210 nan 0.000 0.408 73 A N 1.461 124.365 122.820 0.139 0.000 1.845 73 A HA -0.104 4.216 4.320 0.000 0.000 0.215 73 A C 0.168 177.855 177.584 0.171 0.000 1.195 73 A CA 1.799 53.922 52.037 0.143 0.000 0.616 73 A CB -2.048 17.002 19.000 0.084 0.000 0.832 73 A HN 0.300 nan 8.150 nan 0.000 0.443 74 P HA -0.116 nan 4.420 nan 0.000 0.217 74 P C 1.541 178.924 177.300 0.138 0.000 1.150 74 P CA 2.013 65.181 63.100 0.113 0.000 0.832 74 P CB -0.150 31.601 31.700 0.085 0.000 0.787 75 A N -0.594 122.344 122.820 0.197 0.000 1.872 75 A HA -0.136 4.184 4.320 0.000 0.000 0.214 75 A C 2.157 179.913 177.584 0.287 0.000 1.187 75 A CA 1.147 53.353 52.037 0.281 0.000 0.614 75 A CB -1.792 17.453 19.000 0.408 0.000 0.826 75 A HN 0.110 nan 8.150 nan 0.000 0.442 76 F N 0.479 120.524 119.950 0.160 0.000 2.186 76 F HA -0.112 4.415 4.527 0.000 0.000 0.299 76 F C 2.262 177.969 175.800 -0.154 0.000 1.090 76 F CA 1.564 59.488 58.000 -0.126 0.000 1.307 76 F CB -0.085 38.922 39.000 0.012 0.000 1.019 76 F HN 0.028 nan 8.300 nan 0.000 0.489 77 V N 0.291 120.313 119.914 0.179 0.000 2.343 77 V HA -0.309 3.811 4.120 0.000 0.000 0.247 77 V C 2.210 178.294 176.094 -0.017 0.000 1.051 77 V CA 2.129 64.487 62.300 0.095 0.000 1.036 77 V CB -0.573 31.317 31.823 0.112 0.000 0.654 77 V HN 0.246 nan 8.190 nan 0.000 0.451 78 K N 0.207 120.592 120.400 -0.024 0.000 2.283 78 K HA -0.024 4.296 4.320 0.000 0.000 0.202 78 K C 2.178 178.713 176.600 -0.109 0.000 1.048 78 K CA 1.177 57.439 56.287 -0.041 0.000 0.948 78 K CB -0.312 32.191 32.500 0.005 0.000 0.742 78 K HN 0.487 nan 8.250 nan 0.000 0.458 79 A N 1.485 124.161 122.820 -0.239 0.000 1.929 79 A HA -0.151 4.169 4.320 0.000 0.000 0.216 79 A C 0.629 178.029 177.584 -0.305 0.000 1.176 79 A CA 0.932 52.756 52.037 -0.355 0.000 0.628 79 A CB -0.458 18.042 19.000 -0.833 0.000 0.816 79 A HN 0.520 nan 8.150 nan 0.000 0.444 80 N N -1.374 117.148 118.700 -0.296 0.000 2.648 80 N HA -0.133 4.607 4.740 0.000 0.000 0.265 80 N C -0.854 174.507 175.510 -0.247 0.000 1.100 80 N CA 0.464 53.391 53.050 -0.206 0.000 0.715 80 N CB -1.384 37.032 38.487 -0.119 0.000 0.881 80 N HN 0.482 nan 8.380 nan 0.000 0.548 81 I N 0.343 120.686 120.570 -0.378 0.000 2.428 81 I HA 0.135 4.305 4.170 0.000 0.000 0.289 81 I C 0.659 176.673 176.117 -0.171 0.000 1.019 81 I CA -0.562 60.528 61.300 -0.350 0.000 1.351 81 I CB 0.885 38.522 38.000 -0.606 0.000 1.412 81 I HN 0.285 nan 8.210 nan 0.000 0.513 82 D N 5.142 125.479 120.400 -0.104 0.000 2.336 82 D HA 0.077 4.717 4.640 0.000 0.000 0.249 82 D C 1.056 177.352 176.300 -0.005 0.000 1.213 82 D CA -0.394 53.581 54.000 -0.043 0.000 0.870 82 D CB 1.381 42.161 40.800 -0.034 0.000 1.076 82 D HN 0.363 nan 8.370 nan 0.000 0.483 83 V N 1.940 121.866 119.914 0.020 0.000 3.026 83 V HA -0.140 3.980 4.120 0.000 0.000 0.265 83 V C 1.689 177.827 176.094 0.073 0.000 1.121 83 V CA 1.502 63.838 62.300 0.060 0.000 1.142 83 V CB -0.576 31.273 31.823 0.045 0.000 0.730 83 V HN 0.397 nan 8.190 nan 0.000 0.503 84 S N -0.001 115.730 115.700 0.052 0.000 2.423 84 S HA -0.054 4.416 4.470 0.000 0.000 0.231 84 S C 1.018 175.694 174.600 0.128 0.000 1.014 84 S CA 1.169 59.436 58.200 0.111 0.000 0.965 84 S CB -0.387 62.846 63.200 0.055 0.000 0.785 84 S HN 0.781 nan 8.310 nan 0.000 0.495 85 D N 0.893 121.336 120.400 0.072 0.000 2.467 85 D HA 0.254 4.894 4.640 0.000 0.000 0.220 85 D C 0.684 177.020 176.300 0.059 0.000 1.103 85 D CA -0.174 53.854 54.000 0.048 0.000 0.886 85 D CB 1.126 41.938 40.800 0.019 0.000 1.025 85 D HN -0.042 nan 8.370 nan 0.000 0.514 86 Q N 3.127 122.966 119.800 0.064 0.000 2.187 86 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 86 Q C 1.440 177.477 176.000 0.062 0.000 0.957 86 Q CA 1.353 57.199 55.803 0.071 0.000 0.857 86 Q CB 0.288 29.052 28.738 0.042 0.000 0.929 86 Q HN 0.345 nan 8.270 nan 0.000 0.453 87 K N -0.643 119.782 120.400 0.042 0.000 2.103 87 K HA 0.015 4.335 4.320 0.000 0.000 0.204 87 K C 1.978 178.609 176.600 0.051 0.000 1.052 87 K CA 0.891 57.201 56.287 0.039 0.000 0.945 87 K CB -0.131 32.383 32.500 0.023 0.000 0.722 87 K HN 0.221 nan 8.250 nan 0.000 0.443 88 A N 1.245 124.090 122.820 0.042 0.000 1.940 88 A HA -0.129 4.191 4.320 0.000 0.000 0.219 88 A C 2.375 180.000 177.584 0.069 0.000 1.176 88 A CA 1.365 53.423 52.037 0.035 0.000 0.631 88 A CB -0.632 18.363 19.000 -0.008 0.000 0.814 88 A HN 0.058 nan 8.150 nan 0.000 0.446 89 V N 0.523 120.493 119.914 0.093 0.000 2.270 89 V HA -0.223 3.897 4.120 0.000 0.000 0.245 89 V C 2.176 178.429 176.094 0.266 0.000 1.043 89 V CA 2.387 64.803 62.300 0.194 0.000 1.014 89 V CB -0.666 31.298 31.823 0.234 0.000 0.645 89 V HN 0.534 nan 8.190 nan 0.000 0.447 90 D N -0.486 120.016 120.400 0.169 0.000 2.149 90 D HA -0.123 4.517 4.640 0.000 0.000 0.201 90 D C 1.897 178.259 176.300 0.104 0.000 0.972 90 D CA 1.077 55.153 54.000 0.126 0.000 0.835 90 D CB -0.322 40.524 40.800 0.077 0.000 0.966 90 D HN 0.372 nan 8.370 nan 0.000 0.476 91 D N 0.032 120.489 120.400 0.095 0.000 2.117 91 D HA -0.129 4.511 4.640 0.000 0.000 0.197 91 D C 1.798 178.149 176.300 0.086 0.000 0.987 91 D CA 0.347 54.385 54.000 0.064 0.000 0.829 91 D CB -0.435 40.398 40.800 0.055 0.000 0.961 91 D HN 0.157 nan 8.370 nan 0.000 0.460 92 F N 1.252 121.203 119.950 0.002 0.000 2.126 92 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 92 F C 2.026 177.850 175.800 0.040 0.000 1.096 92 F CA 1.263 59.260 58.000 -0.005 0.000 1.255 92 F CB -0.196 38.764 39.000 -0.067 0.000 0.997 92 F HN -0.087 nan 8.300 nan 0.000 0.479 93 L N -0.298 120.967 121.223 0.069 0.000 2.156 93 L HA -0.169 4.171 4.340 0.000 0.000 0.208 93 L C 2.444 179.259 176.870 -0.092 0.000 1.095 93 L CA 0.957 55.790 54.840 -0.012 0.000 0.770 93 L CB -0.594 41.542 42.059 0.127 0.000 0.914 93 L HN 0.207 nan 8.230 nan 0.000 0.439 94 I N -0.374 120.163 120.570 -0.056 0.000 2.286 94 I HA -0.263 3.907 4.170 0.000 0.000 0.245 94 I C 2.888 178.945 176.117 -0.100 0.000 1.104 94 I CA 1.406 62.671 61.300 -0.059 0.000 1.397 94 I CB -0.244 37.741 38.000 -0.025 0.000 1.072 94 I HN 0.330 nan 8.210 nan 0.000 0.417 95 S N 1.473 117.092 115.700 -0.134 0.000 2.359 95 S HA -0.238 4.232 4.470 0.000 0.000 0.224 95 S C 2.072 176.549 174.600 -0.204 0.000 1.035 95 S CA 1.257 59.364 58.200 -0.154 0.000 1.018 95 S CB -0.754 62.361 63.200 -0.141 0.000 0.876 95 S HN 0.337 nan 8.310 nan 0.000 0.448 96 L N 1.670 122.700 121.223 -0.322 0.000 2.265 96 L HA 0.039 4.379 4.340 0.000 0.000 0.215 96 L C 2.054 178.827 176.870 -0.161 0.000 1.117 96 L CA 2.083 56.748 54.840 -0.292 0.000 0.782 96 L CB -0.581 41.227 42.059 -0.418 0.000 0.914 96 L HN 0.483 nan 8.230 nan 0.000 0.441 97 D N -1.294 119.028 120.400 -0.130 0.000 2.202 97 D HA 0.050 4.690 4.640 0.000 0.000 0.214 97 D C 1.631 177.889 176.300 -0.070 0.000 0.967 97 D CA 1.111 55.060 54.000 -0.085 0.000 0.871 97 D CB 0.087 40.846 40.800 -0.068 0.000 1.020 97 D HN 0.241 nan 8.370 nan 0.000 0.474 98 G N 0.356 109.114 108.800 -0.070 0.000 2.203 98 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 98 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 98 G C 0.472 175.346 174.900 -0.043 0.000 1.012 98 G CA 1.171 46.237 45.100 -0.056 0.000 0.749 98 G HN 0.672 nan 8.290 nan 0.000 0.512 99 T N -4.248 110.282 114.554 -0.040 0.000 2.927 99 T HA 0.817 5.167 4.350 0.000 0.000 0.286 99 T C 1.262 175.945 174.700 -0.028 0.000 1.040 99 T CA 0.195 62.275 62.100 -0.033 0.000 1.010 99 T CB 1.973 70.821 68.868 -0.033 0.000 1.177 99 T HN 1.180 nan 8.240 nan 0.000 0.546 100 A N 0.349 123.156 122.820 -0.023 0.000 2.132 100 A HA 0.181 4.501 4.320 0.000 0.000 0.213 100 A C 1.497 179.073 177.584 -0.014 0.000 1.154 100 A CA 0.557 52.584 52.037 -0.017 0.000 0.753 100 A CB -0.817 18.177 19.000 -0.011 0.000 0.826 100 A HN 0.957 nan 8.150 nan 0.000 0.469 101 N N -1.365 117.324 118.700 -0.018 0.000 2.291 101 N HA 0.140 4.880 4.740 0.000 0.000 0.244 101 N C -0.563 174.933 175.510 -0.022 0.000 1.216 101 N CA -0.274 52.766 53.050 -0.017 0.000 0.879 101 N CB 0.124 38.600 38.487 -0.018 0.000 1.167 101 N HN 0.150 nan 8.380 nan 0.000 0.515 102 K N 0.409 120.793 120.400 -0.026 0.000 3.035 102 K HA -0.168 4.152 4.320 0.000 0.000 0.262 102 K C 0.353 176.934 176.600 -0.032 0.000 1.024 102 K CA 0.818 57.086 56.287 -0.031 0.000 0.748 102 K CB -1.910 30.573 32.500 -0.028 0.000 1.247 102 K HN 0.554 nan 8.250 nan 0.000 0.482 103 S N -0.649 115.032 115.700 -0.032 0.000 2.561 103 S HA -0.040 4.430 4.470 0.000 0.000 0.225 103 S C 1.599 176.176 174.600 -0.038 0.000 0.977 103 S CA 0.136 58.316 58.200 -0.033 0.000 0.926 103 S CB 0.335 63.517 63.200 -0.031 0.000 0.769 103 S HN 0.244 nan 8.310 nan 0.000 0.533 104 K N 2.351 122.726 120.400 -0.041 0.000 1.986 104 K HA 0.162 4.482 4.320 0.000 0.000 0.215 104 K C 1.783 178.354 176.600 -0.048 0.000 1.033 104 K CA 1.265 57.524 56.287 -0.046 0.000 0.962 104 K CB -0.786 31.684 32.500 -0.049 0.000 0.755 104 K HN 0.401 nan 8.250 nan 0.000 0.444 105 L N -0.059 121.136 121.223 -0.046 0.000 2.418 105 L HA 0.129 4.469 4.340 0.000 0.000 0.218 105 L C 0.713 177.561 176.870 -0.038 0.000 1.125 105 L CA 0.341 55.155 54.840 -0.043 0.000 0.835 105 L CB -0.278 41.756 42.059 -0.042 0.000 0.953 105 L HN 0.550 nan 8.230 nan 0.000 0.454 106 G N -0.464 108.314 108.800 -0.036 0.000 3.209 106 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 106 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 106 G C 0.521 175.398 174.900 -0.038 0.000 1.065 106 G CA -0.378 44.701 45.100 -0.034 0.000 0.812 106 G HN 0.143 nan 8.290 nan 0.000 0.573 107 A N 1.982 124.781 122.820 -0.036 0.000 2.131 107 A HA -0.086 4.234 4.320 0.000 0.000 0.220 107 A C 2.229 179.785 177.584 -0.047 0.000 1.158 107 A CA 2.284 54.299 52.037 -0.037 0.000 0.665 107 A CB -0.368 18.613 19.000 -0.031 0.000 0.795 107 A HN 1.498 nan 8.150 nan 0.000 0.460 108 N N 0.556 119.224 118.700 -0.053 0.000 2.333 108 N HA 0.098 4.838 4.740 0.000 0.000 0.178 108 N C 1.516 176.982 175.510 -0.073 0.000 1.018 108 N CA 1.442 54.453 53.050 -0.066 0.000 0.882 108 N CB -0.803 37.639 38.487 -0.076 0.000 0.984 108 N HN 0.312 nan 8.380 nan 0.000 0.434 109 A N 1.145 123.927 122.820 -0.064 0.000 1.929 109 A HA 0.143 4.463 4.320 0.000 0.000 0.216 109 A C 2.275 179.823 177.584 -0.061 0.000 1.176 109 A CA 0.657 52.655 52.037 -0.066 0.000 0.628 109 A CB -0.570 18.398 19.000 -0.053 0.000 0.816 109 A HN 0.249 nan 8.150 nan 0.000 0.444 110 I N -1.066 119.475 120.570 -0.049 0.000 2.193 110 I HA -0.160 4.010 4.170 0.000 0.000 0.240 110 I C 2.409 178.497 176.117 -0.048 0.000 1.084 110 I CA 0.866 62.144 61.300 -0.036 0.000 1.365 110 I CB -0.354 37.631 38.000 -0.025 0.000 1.064 110 I HN 0.332 nan 8.210 nan 0.000 0.410 111 L N 1.553 122.739 121.223 -0.062 0.000 1.971 111 L HA -0.152 4.188 4.340 0.000 0.000 0.215 111 L C 2.436 179.236 176.870 -0.116 0.000 1.072 111 L CA 2.410 57.198 54.840 -0.087 0.000 0.758 111 L CB -1.360 40.645 42.059 -0.090 0.000 0.889 111 L HN 0.238 nan 8.230 nan 0.000 0.433 112 G N -1.450 107.285 108.800 -0.108 0.000 2.469 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 112 G C 1.496 176.327 174.900 -0.115 0.000 1.136 112 G CA 1.229 46.262 45.100 -0.113 0.000 0.759 112 G HN 0.382 nan 8.290 nan 0.000 0.562 113 V N 0.202 120.046 119.914 -0.116 0.000 2.649 113 V HA -0.048 4.072 4.120 0.000 0.000 0.248 113 V C 2.886 178.903 176.094 -0.129 0.000 1.054 113 V CA 1.789 63.994 62.300 -0.159 0.000 1.073 113 V CB 0.289 31.978 31.823 -0.223 0.000 0.699 113 V HN 0.469 nan 8.190 nan 0.000 0.463 114 S N -0.414 115.238 115.700 -0.080 0.000 2.402 114 S HA -0.040 4.430 4.470 0.000 0.000 0.229 114 S C 1.785 176.338 174.600 -0.079 0.000 1.021 114 S CA 1.343 59.519 58.200 -0.040 0.000 0.974 114 S CB -0.094 63.082 63.200 -0.041 0.000 0.800 114 S HN 0.532 nan 8.310 nan 0.000 0.484 115 L N 0.337 121.458 121.223 -0.169 0.000 2.221 115 L HA 0.257 4.597 4.340 0.000 0.000 0.202 115 L C 2.922 179.728 176.870 -0.108 0.000 1.074 115 L CA 0.828 55.492 54.840 -0.293 0.000 0.795 115 L CB -0.813 40.878 42.059 -0.614 0.000 0.960 115 L HN 0.318 nan 8.230 nan 0.000 0.458 116 A N 0.750 123.524 122.820 -0.077 0.000 1.940 116 A HA -0.197 4.123 4.320 0.000 0.000 0.219 116 A C 2.505 180.090 177.584 0.002 0.000 1.176 116 A CA 1.886 53.925 52.037 0.003 0.000 0.631 116 A CB -0.616 18.381 19.000 -0.005 0.000 0.814 116 A HN 0.388 nan 8.150 nan 0.000 0.446 117 A N 0.278 123.085 122.820 -0.022 0.000 1.972 117 A HA -0.080 4.240 4.320 0.000 0.000 0.219 117 A C 2.477 180.072 177.584 0.018 0.000 1.169 117 A CA 2.241 54.278 52.037 -0.000 0.000 0.635 117 A CB -0.886 18.146 19.000 0.054 0.000 0.810 117 A HN 0.993 nan 8.150 nan 0.000 0.446 118 S N -0.309 115.443 115.700 0.088 0.000 2.406 118 S HA -0.122 4.348 4.470 0.000 0.000 0.228 118 S C 1.974 176.644 174.600 0.117 0.000 1.020 118 S CA 0.993 59.324 58.200 0.218 0.000 0.965 118 S CB -0.396 62.993 63.200 0.315 0.000 0.798 118 S HN 0.611 nan 8.310 nan 0.000 0.488 119 R N 1.296 121.831 120.500 0.058 0.000 2.092 119 R HA 0.142 4.482 4.340 0.000 0.000 0.231 119 R C 2.711 178.748 176.300 -0.438 0.000 1.119 119 R CA 1.196 57.278 56.100 -0.029 0.000 0.970 119 R CB -0.671 29.709 30.300 0.134 0.000 0.864 119 R HN 0.570 nan 8.270 nan 0.000 0.440 120 A N 1.025 123.442 122.820 -0.671 0.000 1.969 120 A HA -0.044 4.276 4.320 0.000 0.000 0.218 120 A C 2.289 179.474 177.584 -0.666 0.000 1.169 120 A CA 1.494 52.809 52.037 -1.204 0.000 0.635 120 A CB -0.399 18.207 19.000 -0.657 0.000 0.810 120 A HN 0.383 nan 8.150 nan 0.000 0.445 121 A N -0.093 122.472 122.820 -0.425 0.000 1.898 121 A HA 0.228 4.548 4.320 0.000 0.000 0.216 121 A C 2.483 179.704 177.584 -0.605 0.000 1.181 121 A CA 1.858 53.646 52.037 -0.414 0.000 0.620 121 A CB -0.927 17.896 19.000 -0.295 0.000 0.819 121 A HN 0.953 nan 8.150 nan 0.000 0.442 122 A N -0.077 122.337 122.820 -0.677 0.000 1.898 122 A HA 0.215 4.535 4.320 0.000 0.000 0.216 122 A C 2.510 179.924 177.584 -0.284 0.000 1.181 122 A CA 1.938 53.689 52.037 -0.477 0.000 0.620 122 A CB -1.081 17.742 19.000 -0.295 0.000 0.819 122 A HN 1.040 nan 8.150 nan 0.000 0.442 123 A N -0.148 122.494 122.820 -0.296 0.000 1.873 123 A HA -0.282 4.038 4.320 0.000 0.000 0.218 123 A C 2.037 179.564 177.584 -0.095 0.000 1.193 123 A CA 2.061 54.029 52.037 -0.116 0.000 0.629 123 A CB -0.718 18.247 19.000 -0.060 0.000 0.826 123 A HN 0.660 nan 8.150 nan 0.000 0.447 124 E N -0.385 119.713 120.200 -0.170 0.000 2.204 124 E HA -0.176 4.174 4.350 0.000 0.000 0.195 124 E C 1.647 178.185 176.600 -0.103 0.000 0.990 124 E CA 1.291 57.621 56.400 -0.116 0.000 0.821 124 E CB -0.041 29.570 29.700 -0.148 0.000 0.750 124 E HN 0.645 nan 8.360 nan 0.000 0.477 125 K N -0.212 120.104 120.400 -0.140 0.000 2.379 125 K HA 0.050 4.370 4.320 0.000 0.000 0.194 125 K C 0.459 177.018 176.600 -0.068 0.000 1.031 125 K CA 0.086 56.316 56.287 -0.096 0.000 1.037 125 K CB 0.350 32.786 32.500 -0.106 0.000 0.824 125 K HN 0.029 nan 8.250 nan 0.000 0.516 126 N N 0.976 119.629 118.700 -0.079 0.000 2.783 126 N HA -0.127 4.613 4.740 0.000 0.000 0.247 126 N C -1.034 174.439 175.510 -0.061 0.000 1.089 126 N CA 0.900 53.919 53.050 -0.052 0.000 0.690 126 N CB -1.097 37.373 38.487 -0.028 0.000 0.991 126 N HN 0.129 nan 8.380 nan 0.000 0.552 127 V N -2.201 117.658 119.914 -0.093 0.000 2.914 127 V HA 0.809 4.929 4.120 0.000 0.000 0.314 127 V C -2.124 173.860 176.094 -0.184 0.000 1.084 127 V CA -1.701 60.533 62.300 -0.110 0.000 0.963 127 V CB 2.009 33.783 31.823 -0.082 0.000 1.025 127 V HN -0.070 nan 8.190 nan 0.000 0.432 128 P HA 0.126 nan 4.420 nan 0.000 0.270 128 P C 0.746 177.761 177.300 -0.476 0.000 1.223 128 P CA -0.275 62.569 63.100 -0.426 0.000 0.785 128 P CB 1.215 32.522 31.700 -0.654 0.000 0.923 129 L N 2.880 123.893 121.223 -0.351 0.000 2.012 129 L HA -0.239 4.101 4.340 0.000 0.000 0.210 129 L C 2.570 179.324 176.870 -0.192 0.000 1.073 129 L CA 1.937 56.664 54.840 -0.188 0.000 0.748 129 L CB -1.833 40.177 42.059 -0.081 0.000 0.891 129 L HN 0.444 nan 8.230 nan 0.000 0.431 130 Y N -1.477 118.778 120.300 -0.076 0.000 2.384 130 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 130 Y C 2.318 178.214 175.900 -0.006 0.000 1.152 130 Y CA 1.238 59.285 58.100 -0.088 0.000 1.258 130 Y CB -1.157 37.205 38.460 -0.164 0.000 0.979 130 Y HN 0.098 nan 8.280 nan 0.000 0.549 131 K N 0.414 120.697 120.400 -0.194 0.000 2.062 131 K HA -0.199 4.121 4.320 0.000 0.000 0.205 131 K C 1.937 178.615 176.600 0.129 0.000 1.051 131 K CA 1.677 58.001 56.287 0.061 0.000 0.941 131 K CB -0.693 31.765 32.500 -0.070 0.000 0.719 131 K HN 0.556 nan 8.250 nan 0.000 0.440 132 H N 0.562 119.609 119.070 -0.038 0.000 2.299 132 H HA -0.040 4.516 4.556 0.000 0.000 0.302 132 H C 1.718 177.069 175.328 0.038 0.000 1.078 132 H CA 1.578 57.624 56.048 -0.003 0.000 1.323 132 H CB -0.256 29.489 29.762 -0.029 0.000 1.381 132 H HN 0.003 nan 8.280 nan 0.000 0.498 133 L N 0.347 121.591 121.223 0.034 0.000 2.261 133 L HA -0.087 4.253 4.340 0.000 0.000 0.216 133 L C 2.442 179.326 176.870 0.023 0.000 1.114 133 L CA 1.666 56.492 54.840 -0.023 0.000 0.777 133 L CB -1.267 40.804 42.059 0.019 0.000 0.910 133 L HN 0.490 nan 8.230 nan 0.000 0.440 134 A N -1.579 121.297 122.820 0.093 0.000 1.935 134 A HA -0.079 4.241 4.320 0.000 0.000 0.214 134 A C 1.988 179.608 177.584 0.060 0.000 1.178 134 A CA 0.966 53.076 52.037 0.122 0.000 0.640 134 A CB -0.262 18.886 19.000 0.246 0.000 0.825 134 A HN 0.327 nan 8.150 nan 0.000 0.447 135 D N 0.600 121.029 120.400 0.047 0.000 2.077 135 D HA -0.117 4.523 4.640 0.000 0.000 0.196 135 D C 2.001 178.281 176.300 -0.033 0.000 0.986 135 D CA 1.103 55.115 54.000 0.020 0.000 0.829 135 D CB -0.438 40.397 40.800 0.059 0.000 0.983 135 D HN 0.383 nan 8.370 nan 0.000 0.453 136 L N 1.028 122.178 121.223 -0.123 0.000 2.129 136 L HA -0.185 4.155 4.340 0.000 0.000 0.212 136 L C 2.218 179.068 176.870 -0.035 0.000 1.087 136 L CA 1.526 56.299 54.840 -0.112 0.000 0.757 136 L CB -0.518 41.427 42.059 -0.190 0.000 0.896 136 L HN 0.085 nan 8.230 nan 0.000 0.434 137 S N -2.099 113.599 115.700 -0.003 0.000 2.524 137 S HA 0.084 4.554 4.470 0.000 0.000 0.215 137 S C 0.638 175.258 174.600 0.033 0.000 0.986 137 S CA -0.429 57.790 58.200 0.033 0.000 0.911 137 S CB 0.181 63.424 63.200 0.071 0.000 0.805 137 S HN 0.303 nan 8.310 nan 0.000 0.501 138 K N 1.510 121.919 120.400 0.016 0.000 3.239 138 K HA -0.108 4.212 4.320 0.000 0.000 0.270 138 K C -0.958 175.637 176.600 -0.007 0.000 1.049 138 K CA 0.459 56.749 56.287 0.004 0.000 0.769 138 K CB -2.262 30.241 32.500 0.005 0.000 1.305 138 K HN 0.472 nan 8.250 nan 0.000 0.469 139 S N 0.796 116.488 115.700 -0.012 0.000 2.578 139 S HA 0.263 4.733 4.470 0.000 0.000 0.283 139 S C 0.295 174.838 174.600 -0.095 0.000 1.195 139 S CA -1.035 57.134 58.200 -0.051 0.000 1.050 139 S CB 1.796 64.981 63.200 -0.024 0.000 1.012 139 S HN 0.219 nan 8.310 nan 0.000 0.511 140 K N 1.248 121.572 120.400 -0.127 0.000 2.518 140 K HA 0.024 4.344 4.320 0.000 0.000 0.276 140 K C 0.878 177.326 176.600 -0.255 0.000 0.974 140 K CA 0.545 56.740 56.287 -0.154 0.000 0.986 140 K CB 0.234 32.646 32.500 -0.146 0.000 0.901 140 K HN 0.826 nan 8.250 nan 0.000 0.497 141 T N -2.045 112.313 114.554 -0.326 0.000 3.200 141 T HA 0.076 4.426 4.350 0.000 0.000 0.284 141 T C -0.086 174.289 174.700 -0.540 0.000 1.009 141 T CA -0.410 61.292 62.100 -0.664 0.000 0.907 141 T CB 0.039 68.614 68.868 -0.488 0.000 1.120 141 T HN 0.345 nan 8.240 nan 0.000 0.534 142 S N 1.866 117.388 115.700 -0.298 0.000 2.130 142 S HA 0.616 5.086 4.470 0.000 0.000 0.165 142 S C -2.360 172.175 174.600 -0.108 0.000 1.677 142 S CA -0.883 57.225 58.200 -0.153 0.000 1.227 142 S CB 0.747 63.882 63.200 -0.108 0.000 1.115 142 S HN 0.370 nan 8.310 nan 0.000 0.452 143 P HA 0.523 nan 4.420 nan 0.000 0.314 143 P C -0.884 176.332 177.300 -0.140 0.000 1.306 143 P CA -0.772 62.283 63.100 -0.074 0.000 0.782 143 P CB 0.641 32.350 31.700 0.016 0.000 1.337 144 Y N -1.450 118.836 120.300 -0.024 0.000 2.326 144 Y HA 0.366 4.916 4.550 0.000 0.000 0.324 144 Y C 0.547 176.421 175.900 -0.043 0.000 1.291 144 Y CA -0.225 57.847 58.100 -0.048 0.000 1.348 144 Y CB 1.001 39.401 38.460 -0.099 0.000 1.294 144 Y HN -0.100 nan 8.280 nan 0.000 0.525 145 V N 3.885 123.870 119.914 0.119 0.000 2.448 145 V HA 0.315 4.435 4.120 0.000 0.000 0.295 145 V C -0.391 175.731 176.094 0.047 0.000 1.025 145 V CA -0.957 61.381 62.300 0.063 0.000 0.859 145 V CB 1.316 33.151 31.823 0.021 0.000 0.988 145 V HN 0.513 nan 8.190 nan 0.000 0.431 146 L N 8.003 129.275 121.223 0.081 0.000 2.334 146 L HA 0.531 4.871 4.340 0.000 0.000 0.277 146 L C -2.067 174.877 176.870 0.123 0.000 1.075 146 L CA -1.390 53.492 54.840 0.068 0.000 0.804 146 L CB 2.012 44.144 42.059 0.121 0.000 1.174 146 L HN 0.457 nan 8.230 nan 0.000 0.438 147 P HA 0.159 nan 4.420 nan 0.000 0.282 147 P C -0.843 176.625 177.300 0.281 0.000 1.259 147 P CA -0.470 62.706 63.100 0.127 0.000 0.826 147 P CB 1.612 33.377 31.700 0.110 0.000 1.064 148 V N 4.103 124.073 119.914 0.092 0.000 2.508 148 V HA 0.150 4.270 4.120 0.000 0.000 0.281 148 V C -1.739 174.492 176.094 0.229 0.000 1.041 148 V CA -1.191 61.174 62.300 0.107 0.000 1.016 148 V CB 0.511 32.286 31.823 -0.080 0.000 0.984 148 V HN 0.577 nan 8.190 nan 0.000 0.478 149 P HA 0.271 nan 4.420 nan 0.000 0.292 149 P C -0.889 176.453 177.300 0.069 0.000 1.326 149 P CA -0.447 62.773 63.100 0.199 0.000 0.787 149 P CB 0.502 32.308 31.700 0.176 0.000 0.903 150 F N 3.682 123.588 119.950 -0.073 0.000 2.438 150 F HA 0.222 4.749 4.527 -0.000 0.000 0.360 150 F C 0.832 176.582 175.800 -0.083 0.000 1.118 150 F CA 0.009 57.948 58.000 -0.103 0.000 1.164 150 F CB 0.132 39.061 39.000 -0.119 0.000 1.131 150 F HN 0.096 nan 8.300 nan 0.000 0.527 151 L N 4.216 125.429 121.223 -0.015 0.000 2.275 151 L HA 0.287 4.627 4.340 0.000 0.000 0.288 151 L C 0.575 177.457 176.870 0.020 0.000 1.046 151 L CA -0.424 54.401 54.840 -0.026 0.000 0.805 151 L CB 0.610 42.612 42.059 -0.094 0.000 1.193 151 L HN 0.510 nan 8.230 nan 0.000 0.426 152 N N 2.134 120.860 118.700 0.044 0.000 2.452 152 N HA 0.080 4.820 4.740 0.000 0.000 0.266 152 N C 0.553 176.130 175.510 0.111 0.000 1.175 152 N CA -0.057 53.055 53.050 0.103 0.000 0.945 152 N CB 1.615 40.186 38.487 0.141 0.000 1.063 152 N HN 0.597 nan 8.380 nan 0.000 0.472 153 V N 2.444 122.455 119.914 0.161 0.000 3.455 153 V HA 0.437 4.557 4.120 0.000 0.000 0.250 153 V C 0.406 176.616 176.094 0.193 0.000 1.230 153 V CA 0.172 62.607 62.300 0.225 0.000 1.105 153 V CB 0.145 32.090 31.823 0.202 0.000 0.850 153 V HN 0.475 nan 8.190 nan 0.000 0.461 154 L N 1.260 122.595 121.223 0.186 0.000 2.493 154 L HA 0.583 4.923 4.340 0.000 0.000 0.265 154 L C -1.397 175.630 176.870 0.262 0.000 0.954 154 L CA -0.311 54.618 54.840 0.149 0.000 0.844 154 L CB 2.357 44.428 42.059 0.019 0.000 1.302 154 L HN 0.282 nan 8.230 nan 0.000 0.405 155 N N 2.514 121.334 118.700 0.200 0.000 2.405 155 N HA 0.736 5.476 4.740 0.000 0.000 0.299 155 N C -0.230 175.399 175.510 0.198 0.000 1.075 155 N CA -0.447 52.742 53.050 0.231 0.000 0.884 155 N CB 1.820 40.428 38.487 0.202 0.000 1.194 155 N HN 0.711 nan 8.380 nan 0.000 0.491 156 G N 0.182 109.113 108.800 0.218 0.000 5.102 156 G HA2 0.391 4.351 3.960 0.000 0.000 0.212 156 G HA3 0.391 4.351 3.960 0.000 0.000 0.212 156 G C 0.069 175.033 174.900 0.107 0.000 0.832 156 G CA -0.380 44.807 45.100 0.145 0.000 0.718 156 G HN 0.677 nan 8.290 nan 0.000 0.506 157 G N 0.447 109.297 108.800 0.083 0.000 3.306 157 G HA2 0.378 4.338 3.960 0.000 0.000 0.202 157 G HA3 0.378 4.338 3.960 0.000 0.000 0.202 157 G C 1.308 176.304 174.900 0.159 0.000 1.673 157 G CA 0.670 45.822 45.100 0.087 0.000 0.776 157 G HN 0.226 nan 8.290 nan 0.000 0.740 158 S N 0.105 115.915 115.700 0.184 0.000 2.555 158 S HA -0.008 4.462 4.470 0.000 0.000 0.230 158 S C 1.384 176.216 174.600 0.386 0.000 0.978 158 S CA 0.469 58.854 58.200 0.308 0.000 0.934 158 S CB -0.378 62.987 63.200 0.275 0.000 0.766 158 S HN 0.530 nan 8.310 nan 0.000 0.533 159 H N 0.839 119.967 119.070 0.097 0.000 2.533 159 H HA 0.525 5.081 4.556 0.000 0.000 0.271 159 H C 0.528 175.881 175.328 0.041 0.000 1.000 159 H CA -0.046 56.041 56.048 0.065 0.000 1.149 159 H CB 0.213 30.017 29.762 0.070 0.000 1.375 159 H HN 0.371 nan 8.280 nan 0.000 0.582 160 A N -0.003 122.907 122.820 0.149 0.000 2.605 160 A HA 0.491 4.811 4.320 0.000 0.000 0.294 160 A C 0.105 177.697 177.584 0.013 0.000 1.062 160 A CA -0.273 51.798 52.037 0.057 0.000 0.682 160 A CB 0.869 19.886 19.000 0.029 0.000 1.278 160 A HN 0.206 nan 8.150 nan 0.000 0.410 161 G N 0.358 109.149 108.800 -0.015 0.000 4.198 161 G HA2 0.539 4.499 3.960 0.000 0.000 0.282 161 G HA3 0.539 4.499 3.960 0.000 0.000 0.282 161 G C 0.259 175.123 174.900 -0.060 0.000 1.262 161 G CA 0.599 45.680 45.100 -0.032 0.000 1.473 161 G HN 1.331 nan 8.290 nan 0.000 0.624 162 G N -0.465 108.282 108.800 -0.089 0.000 3.247 162 G HA2 0.545 4.505 3.960 0.000 0.000 0.226 162 G HA3 0.545 4.505 3.960 0.000 0.000 0.226 162 G C 0.778 175.599 174.900 -0.130 0.000 1.220 162 G CA 0.341 45.383 45.100 -0.096 0.000 0.875 162 G HN 0.445 nan 8.290 nan 0.000 0.606 163 A N -1.126 121.614 122.820 -0.134 0.000 2.132 163 A HA 0.423 4.743 4.320 0.000 0.000 0.213 163 A C 1.096 178.544 177.584 -0.226 0.000 1.154 163 A CA 0.078 52.008 52.037 -0.178 0.000 0.753 163 A CB -0.411 18.516 19.000 -0.122 0.000 0.826 163 A HN 0.629 nan 8.150 nan 0.000 0.469 164 L N 0.352 121.472 121.223 -0.171 0.000 2.601 164 L HA 0.197 4.537 4.340 0.000 0.000 0.277 164 L C 1.216 177.981 176.870 -0.176 0.000 1.219 164 L CA 0.722 55.483 54.840 -0.131 0.000 0.915 164 L CB 0.528 42.545 42.059 -0.070 0.000 1.160 164 L HN 0.221 nan 8.230 nan 0.000 0.494 165 A N 6.005 128.716 122.820 -0.182 0.000 2.085 165 A HA 0.282 4.602 4.320 0.000 0.000 0.208 165 A C 0.712 178.369 177.584 0.123 0.000 1.191 165 A CA -0.082 51.863 52.037 -0.154 0.000 0.799 165 A CB -0.240 18.460 19.000 -0.499 0.000 0.877 165 A HN 0.629 nan 8.150 nan 0.000 0.473 166 L N 0.326 121.626 121.223 0.128 0.000 2.453 166 L HA 0.134 4.474 4.340 0.000 0.000 0.272 166 L C 1.344 178.273 176.870 0.100 0.000 1.182 166 L CA -0.133 54.789 54.840 0.137 0.000 0.858 166 L CB 0.398 42.464 42.059 0.011 0.000 1.120 166 L HN 0.455 nan 8.230 nan 0.000 0.474 167 Q N 1.559 121.357 119.800 -0.004 0.000 2.061 167 Q HA 0.023 4.363 4.340 0.000 0.000 0.195 167 Q C -0.203 175.776 176.000 -0.035 0.000 0.967 167 Q CA 1.041 56.821 55.803 -0.038 0.000 0.829 167 Q CB 0.527 29.191 28.738 -0.123 0.000 0.900 167 Q HN 0.688 nan 8.270 nan 0.000 0.450 168 E N -0.556 119.530 120.200 -0.191 0.000 2.248 168 E HA 0.342 4.692 4.350 0.000 0.000 0.267 168 E C -1.579 174.742 176.600 -0.466 0.000 0.877 168 E CA -0.482 55.844 56.400 -0.123 0.000 0.759 168 E CB 1.700 31.381 29.700 -0.033 0.000 1.182 168 E HN 0.016 nan 8.360 nan 0.000 0.418 169 F N 2.420 122.383 119.950 0.022 0.000 2.403 169 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 169 F C -0.038 175.779 175.800 0.028 0.000 1.119 169 F CA -0.444 57.560 58.000 0.006 0.000 1.007 169 F CB 1.036 40.027 39.000 -0.014 0.000 1.194 169 F HN 0.200 nan 8.300 nan 0.000 0.443 170 M N 4.959 124.632 119.600 0.122 0.000 2.528 170 M HA 0.620 5.100 4.480 0.000 0.000 0.321 170 M C -0.693 175.629 176.300 0.037 0.000 1.153 170 M CA -0.957 54.405 55.300 0.104 0.000 0.951 170 M CB 2.610 35.305 32.600 0.158 0.000 1.705 170 M HN 0.469 nan 8.290 nan 0.000 0.451 171 I N -0.077 120.471 120.570 -0.036 0.000 2.607 171 I HA 0.943 5.113 4.170 0.000 0.000 0.305 171 I C -0.577 175.347 176.117 -0.322 0.000 0.995 171 I CA -0.716 60.510 61.300 -0.122 0.000 1.148 171 I CB 1.898 39.864 38.000 -0.057 0.000 1.323 171 I HN 0.669 nan 8.210 nan 0.000 0.461 172 A N 5.059 127.614 122.820 -0.440 0.000 2.522 172 A HA 0.659 4.979 4.320 0.000 0.000 0.285 172 A C -2.669 174.703 177.584 -0.354 0.000 1.198 172 A CA -1.389 50.245 52.037 -0.671 0.000 0.742 172 A CB 0.616 18.834 19.000 -1.303 0.000 1.176 172 A HN 0.580 nan 8.150 nan 0.000 0.444 173 P HA 0.054 nan 4.420 nan 0.000 0.244 173 P C 1.090 178.395 177.300 0.008 0.000 1.723 173 P CA 0.330 63.364 63.100 -0.110 0.000 1.110 173 P CB -0.402 31.214 31.700 -0.139 0.000 1.972 174 T N -2.068 112.479 114.554 -0.013 0.000 3.055 174 T HA -0.037 4.313 4.350 0.000 0.000 0.265 174 T C 2.095 176.907 174.700 0.187 0.000 1.111 174 T CA 1.077 63.237 62.100 0.100 0.000 1.118 174 T CB -0.770 68.168 68.868 0.117 0.000 0.909 174 T HN 0.236 nan 8.240 nan 0.000 0.501 175 G N 1.669 110.542 108.800 0.122 0.000 2.448 175 G HA2 0.269 4.229 3.960 0.000 0.000 0.219 175 G HA3 0.269 4.229 3.960 0.000 0.000 0.219 175 G C 0.812 175.785 174.900 0.122 0.000 1.127 175 G CA 0.236 45.401 45.100 0.108 0.000 0.766 175 G HN 0.876 nan 8.290 nan 0.000 0.552 176 A N -0.256 122.638 122.820 0.124 0.000 2.475 176 A HA 0.476 4.796 4.320 0.000 0.000 0.239 176 A C 1.299 178.918 177.584 0.057 0.000 1.087 176 A CA 0.248 52.282 52.037 -0.004 0.000 0.779 176 A CB 0.508 19.387 19.000 -0.202 0.000 1.036 176 A HN 0.141 nan 8.150 nan 0.000 0.506 177 K N -0.359 119.990 120.400 -0.085 0.000 2.360 177 K HA 0.157 4.477 4.320 0.000 0.000 0.196 177 K C 0.498 177.012 176.600 -0.143 0.000 1.049 177 K CA 1.122 57.407 56.287 -0.004 0.000 1.049 177 K CB -0.084 32.427 32.500 0.018 0.000 0.881 177 K HN 0.934 nan 8.250 nan 0.000 0.542 178 T N -3.689 110.594 114.554 -0.452 0.000 2.812 178 T HA 0.373 4.723 4.350 0.000 0.000 0.294 178 T C 0.503 174.700 174.700 -0.838 0.000 1.159 178 T CA -0.823 61.017 62.100 -0.432 0.000 1.008 178 T CB 0.736 69.504 68.868 -0.167 0.000 1.289 178 T HN -0.114 nan 8.240 nan 0.000 0.514 179 F N 1.595 121.210 119.950 -0.559 0.000 2.146 179 F HA 0.210 4.737 4.527 -0.000 0.000 0.298 179 F C 2.630 178.251 175.800 -0.298 0.000 1.096 179 F CA 1.816 59.565 58.000 -0.419 0.000 1.275 179 F CB -0.900 38.060 39.000 -0.067 0.000 1.008 179 F HN 0.788 nan 8.300 nan 0.000 0.480 180 A N -0.196 122.521 122.820 -0.172 0.000 1.986 180 A HA -0.277 4.043 4.320 0.000 0.000 0.220 180 A C 2.273 179.687 177.584 -0.284 0.000 1.171 180 A CA 2.051 53.974 52.037 -0.191 0.000 0.640 180 A CB -0.980 17.989 19.000 -0.051 0.000 0.811 180 A HN 0.600 nan 8.150 nan 0.000 0.451 181 E N -0.476 119.530 120.200 -0.323 0.000 2.076 181 E HA -0.028 4.322 4.350 0.000 0.000 0.190 181 E C 2.233 178.621 176.600 -0.352 0.000 0.979 181 E CA 0.747 56.975 56.400 -0.287 0.000 0.807 181 E CB -0.197 29.354 29.700 -0.248 0.000 0.761 181 E HN 0.546 nan 8.360 nan 0.000 0.454 182 A N 1.245 123.770 122.820 -0.493 0.000 1.877 182 A HA -0.185 4.135 4.320 0.000 0.000 0.216 182 A C 2.139 179.469 177.584 -0.424 0.000 1.186 182 A CA 1.236 53.017 52.037 -0.425 0.000 0.620 182 A CB -0.699 18.041 19.000 -0.433 0.000 0.822 182 A HN 0.348 nan 8.150 nan 0.000 0.443 183 L N -0.389 120.484 121.223 -0.583 0.000 2.017 183 L HA -0.133 4.207 4.340 0.000 0.000 0.208 183 L C 2.531 179.244 176.870 -0.262 0.000 1.073 183 L CA 2.297 56.867 54.840 -0.451 0.000 0.745 183 L CB -0.487 41.211 42.059 -0.600 0.000 0.894 183 L HN 0.460 nan 8.230 nan 0.000 0.432 184 R N -0.275 120.089 120.500 -0.225 0.000 2.070 184 R HA -0.162 4.178 4.340 0.000 0.000 0.232 184 R C 2.375 178.594 176.300 -0.136 0.000 1.138 184 R CA 2.228 58.254 56.100 -0.124 0.000 0.936 184 R CB -0.491 29.749 30.300 -0.100 0.000 0.839 184 R HN 0.403 nan 8.270 nan 0.000 0.429 185 I N 0.313 120.735 120.570 -0.246 0.000 2.145 185 I HA -0.282 3.888 4.170 0.000 0.000 0.244 185 I C 2.453 178.410 176.117 -0.267 0.000 1.075 185 I CA 1.731 62.765 61.300 -0.444 0.000 1.332 185 I CB -0.815 36.851 38.000 -0.557 0.000 1.033 185 I HN 0.495 nan 8.210 nan 0.000 0.410 186 G N 0.493 109.165 108.800 -0.212 0.000 2.446 186 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 186 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 186 G C 1.758 176.608 174.900 -0.083 0.000 1.168 186 G CA 1.164 46.175 45.100 -0.150 0.000 0.771 186 G HN 0.536 nan 8.290 nan 0.000 0.551 187 S N 0.222 115.880 115.700 -0.070 0.000 2.436 187 S HA 0.051 4.521 4.470 0.000 0.000 0.228 187 S C 1.923 176.593 174.600 0.117 0.000 1.014 187 S CA 1.284 59.465 58.200 -0.032 0.000 0.950 187 S CB -0.108 63.116 63.200 0.040 0.000 0.784 187 S HN 0.540 nan 8.310 nan 0.000 0.504 188 E N 1.031 121.326 120.200 0.159 0.000 2.072 188 E HA -0.055 4.295 4.350 0.000 0.000 0.191 188 E C 2.058 178.770 176.600 0.186 0.000 0.985 188 E CA 1.154 57.694 56.400 0.232 0.000 0.801 188 E CB -0.309 29.541 29.700 0.250 0.000 0.750 188 E HN 0.380 nan 8.360 nan 0.000 0.452 189 V N 0.809 120.807 119.914 0.140 0.000 2.261 189 V HA -0.294 3.826 4.120 0.000 0.000 0.246 189 V C 2.058 178.208 176.094 0.093 0.000 1.047 189 V CA 2.032 64.401 62.300 0.114 0.000 1.015 189 V CB -0.675 31.194 31.823 0.076 0.000 0.642 189 V HN 0.318 nan 8.190 nan 0.000 0.446 190 Y N 1.340 121.597 120.300 -0.072 0.000 2.053 190 Y HA -0.352 4.198 4.550 -0.000 0.000 0.277 190 Y C 2.603 178.438 175.900 -0.109 0.000 1.159 190 Y CA 2.317 60.341 58.100 -0.127 0.000 1.125 190 Y CB -0.845 37.460 38.460 -0.258 0.000 0.969 190 Y HN 0.453 nan 8.280 nan 0.000 0.492 191 H N -0.784 118.290 119.070 0.005 0.000 2.352 191 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 191 H C 2.197 177.470 175.328 -0.092 0.000 1.097 191 H CA 1.542 57.542 56.048 -0.081 0.000 1.311 191 H CB -0.229 29.550 29.762 0.028 0.000 1.377 191 H HN 0.355 nan 8.280 nan 0.000 0.504 192 N N 0.508 119.251 118.700 0.071 0.000 2.142 192 N HA -0.125 4.615 4.740 0.000 0.000 0.186 192 N C 1.972 177.465 175.510 -0.029 0.000 1.023 192 N CA 0.712 53.777 53.050 0.025 0.000 0.852 192 N CB -0.214 38.297 38.487 0.041 0.000 0.998 192 N HN 0.203 nan 8.380 nan 0.000 0.424 193 L N 2.190 123.374 121.223 -0.065 0.000 2.081 193 L HA -0.140 4.200 4.340 0.000 0.000 0.212 193 L C 1.925 178.723 176.870 -0.121 0.000 1.080 193 L CA 1.769 56.557 54.840 -0.087 0.000 0.754 193 L CB -0.514 41.489 42.059 -0.093 0.000 0.893 193 L HN -0.003 nan 8.230 nan 0.000 0.433 194 K N -1.174 119.105 120.400 -0.201 0.000 2.103 194 K HA -0.059 4.261 4.320 0.000 0.000 0.204 194 K C 2.140 178.698 176.600 -0.070 0.000 1.052 194 K CA 1.239 57.422 56.287 -0.173 0.000 0.945 194 K CB -0.030 32.317 32.500 -0.254 0.000 0.722 194 K HN 0.353 nan 8.250 nan 0.000 0.443 195 S N 1.613 117.283 115.700 -0.050 0.000 2.343 195 S HA -0.087 4.383 4.470 0.000 0.000 0.219 195 S C 1.974 176.561 174.600 -0.022 0.000 1.033 195 S CA 1.092 59.277 58.200 -0.025 0.000 1.014 195 S CB -0.234 62.956 63.200 -0.017 0.000 0.915 195 S HN 0.182 nan 8.310 nan 0.000 0.435 196 L N 1.074 122.284 121.223 -0.022 0.000 2.079 196 L HA -0.141 4.199 4.340 0.000 0.000 0.210 196 L C 2.615 179.484 176.870 -0.001 0.000 1.081 196 L CA 1.164 55.992 54.840 -0.020 0.000 0.752 196 L CB -1.122 40.929 42.059 -0.014 0.000 0.896 196 L HN 0.322 nan 8.230 nan 0.000 0.433 197 T N -0.489 114.080 114.554 0.026 0.000 2.746 197 T HA -0.177 4.173 4.350 0.000 0.000 0.267 197 T C 1.831 176.603 174.700 0.121 0.000 1.039 197 T CA 1.268 63.439 62.100 0.118 0.000 1.142 197 T CB -0.084 68.824 68.868 0.066 0.000 0.866 197 T HN 0.337 nan 8.240 nan 0.000 0.444 198 K N 0.648 121.072 120.400 0.039 0.000 2.366 198 K HA 0.086 4.406 4.320 0.000 0.000 0.198 198 K C 2.261 178.856 176.600 -0.010 0.000 1.044 198 K CA 0.602 56.904 56.287 0.025 0.000 0.973 198 K CB 0.095 32.600 32.500 0.007 0.000 0.767 198 K HN 0.273 nan 8.250 nan 0.000 0.475 199 K N 0.874 121.251 120.400 -0.038 0.000 2.005 199 K HA -0.034 4.286 4.320 0.000 0.000 0.206 199 K C 2.167 178.690 176.600 -0.129 0.000 1.044 199 K CA 1.037 57.283 56.287 -0.068 0.000 0.942 199 K CB 0.048 32.508 32.500 -0.066 0.000 0.727 199 K HN 0.041 nan 8.250 nan 0.000 0.439 200 R N -0.247 120.123 120.500 -0.217 0.000 2.066 200 R HA -0.115 4.225 4.340 0.000 0.000 0.232 200 R C 1.925 177.818 176.300 -0.678 0.000 1.131 200 R CA 1.551 57.366 56.100 -0.477 0.000 0.955 200 R CB -0.296 29.627 30.300 -0.628 0.000 0.851 200 R HN 0.252 nan 8.270 nan 0.000 0.432 201 Y N -0.420 119.861 120.300 -0.032 0.000 2.497 201 Y HA 0.318 4.868 4.550 -0.000 0.000 0.265 201 Y C 1.086 176.972 175.900 -0.023 0.000 1.111 201 Y CA 0.439 58.521 58.100 -0.029 0.000 1.288 201 Y CB 0.685 39.126 38.460 -0.033 0.000 1.082 201 Y HN 0.280 nan 8.280 nan 0.000 0.536 202 G N -0.351 108.492 108.800 0.070 0.000 2.587 202 G HA2 0.093 4.053 3.960 0.000 0.000 0.686 202 G HA3 0.093 4.053 3.960 0.000 0.000 0.686 202 G C 0.654 175.584 174.900 0.050 0.000 1.236 202 G CA -0.544 44.581 45.100 0.041 0.000 0.820 202 G HN 0.395 nan 8.290 nan 0.000 0.645 203 A N 0.242 123.078 122.820 0.028 0.000 2.084 203 A HA 0.056 4.376 4.320 0.000 0.000 0.221 203 A C 2.730 180.330 177.584 0.028 0.000 1.161 203 A CA 3.231 55.282 52.037 0.023 0.000 0.653 203 A CB -0.748 18.260 19.000 0.014 0.000 0.802 203 A HN 2.285 nan 8.150 nan 0.000 0.457 204 S N 0.005 115.724 115.700 0.033 0.000 2.383 204 S HA 0.074 4.544 4.470 0.000 0.000 0.227 204 S C 1.963 176.580 174.600 0.027 0.000 1.026 204 S CA 0.997 59.214 58.200 0.028 0.000 0.981 204 S CB -0.621 62.596 63.200 0.028 0.000 0.818 204 S HN 0.928 nan 8.310 nan 0.000 0.472 205 A N 1.428 124.274 122.820 0.045 0.000 2.172 205 A HA 0.355 4.675 4.320 0.000 0.000 0.216 205 A C 2.100 179.695 177.584 0.018 0.000 1.154 205 A CA 0.976 53.032 52.037 0.032 0.000 0.701 205 A CB -1.157 17.898 19.000 0.091 0.000 0.789 205 A HN 0.616 nan 8.150 nan 0.000 0.465 206 G N -0.312 108.501 108.800 0.022 0.000 2.712 206 G HA2 -0.005 3.955 3.960 0.000 0.000 0.212 206 G HA3 -0.005 3.955 3.960 0.000 0.000 0.212 206 G C 0.539 175.447 174.900 0.014 0.000 1.142 206 G CA -0.176 44.929 45.100 0.008 0.000 0.789 206 G HN 0.644 nan 8.290 nan 0.000 0.535 207 N N -0.372 118.340 118.700 0.019 0.000 2.415 207 N HA 0.373 5.113 4.740 0.000 0.000 0.248 207 N C -0.195 175.336 175.510 0.034 0.000 1.271 207 N CA -0.199 52.867 53.050 0.027 0.000 0.913 207 N CB 1.682 40.182 38.487 0.022 0.000 1.129 207 N HN 0.098 nan 8.380 nan 0.000 0.444 208 V N -1.373 118.570 119.914 0.049 0.000 2.769 208 V HA 0.799 4.919 4.120 0.000 0.000 0.312 208 V C 0.761 176.882 176.094 0.045 0.000 1.058 208 V CA -0.802 61.537 62.300 0.065 0.000 0.952 208 V CB 1.155 33.040 31.823 0.103 0.000 1.019 208 V HN 0.663 nan 8.190 nan 0.000 0.445 209 G N 1.240 110.070 108.800 0.050 0.000 2.516 209 G HA2 0.225 4.185 3.960 0.000 0.000 0.276 209 G HA3 0.225 4.185 3.960 0.000 0.000 0.276 209 G C 0.288 175.194 174.900 0.008 0.000 1.390 209 G CA 0.193 45.304 45.100 0.018 0.000 1.050 209 G HN 0.806 nan 8.290 nan 0.000 0.519 210 D N -0.348 120.033 120.400 -0.031 0.000 2.219 210 D HA -0.068 4.572 4.640 0.000 0.000 0.205 210 D C 1.940 178.244 176.300 0.007 0.000 0.970 210 D CA 1.023 55.006 54.000 -0.029 0.000 0.851 210 D CB 0.220 40.973 40.800 -0.080 0.000 0.943 210 D HN 0.598 nan 8.370 nan 0.000 0.488 211 E N -0.682 119.539 120.200 0.037 0.000 2.474 211 E HA 0.246 4.596 4.350 0.000 0.000 0.195 211 E C 1.122 177.780 176.600 0.097 0.000 1.039 211 E CA 0.238 56.692 56.400 0.090 0.000 0.881 211 E CB 0.848 30.637 29.700 0.148 0.000 0.970 211 E HN 0.247 nan 8.360 nan 0.000 0.486 212 G N 1.161 110.009 108.800 0.081 0.000 2.194 212 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 212 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 212 G C 0.532 175.523 174.900 0.151 0.000 0.987 212 G CA -0.278 44.871 45.100 0.083 0.000 0.635 212 G HN 0.471 nan 8.290 nan 0.000 0.520 213 G N -0.697 108.197 108.800 0.155 0.000 2.547 213 G HA2 0.742 4.702 3.960 0.000 0.000 0.291 213 G HA3 0.742 4.702 3.960 0.000 0.000 0.291 213 G C 0.438 175.429 174.900 0.152 0.000 1.211 213 G CA 0.276 45.501 45.100 0.209 0.000 0.950 213 G HN 1.515 nan 8.290 nan 0.000 0.504 214 V N -2.719 117.265 119.914 0.117 0.000 2.743 214 V HA 0.792 4.912 4.120 0.000 0.000 0.301 214 V C 0.396 176.502 176.094 0.019 0.000 1.057 214 V CA -0.453 61.873 62.300 0.043 0.000 1.006 214 V CB 1.458 33.276 31.823 -0.008 0.000 1.024 214 V HN 1.321 nan 8.190 nan 0.000 0.473 215 A N 3.941 126.754 122.820 -0.011 0.000 3.258 215 A HA 0.719 5.039 4.320 0.000 0.000 0.318 215 A C -2.268 175.254 177.584 -0.104 0.000 0.990 215 A CA -1.259 50.760 52.037 -0.031 0.000 0.885 215 A CB -0.297 18.709 19.000 0.011 0.000 1.090 215 A HN 0.807 nan 8.150 nan 0.000 0.479 216 P HA 0.104 nan 4.420 nan 0.000 0.274 216 P C -0.217 176.855 177.300 -0.380 0.000 1.231 216 P CA -0.483 62.387 63.100 -0.382 0.000 0.790 216 P CB 0.618 31.852 31.700 -0.777 0.000 0.951 217 N N 2.094 120.593 118.700 -0.334 0.000 2.950 217 N HA 0.060 4.800 4.740 0.000 0.000 0.313 217 N C -0.084 175.276 175.510 -0.250 0.000 1.213 217 N CA 0.161 53.088 53.050 -0.206 0.000 1.184 217 N CB -0.471 37.966 38.487 -0.083 0.000 1.454 217 N HN 0.348 nan 8.380 nan 0.000 0.532 218 I N 1.601 121.994 120.570 -0.295 0.000 2.519 218 I HA 0.011 4.181 4.170 0.000 0.000 0.287 218 I C 1.295 177.335 176.117 -0.128 0.000 1.047 218 I CA -0.356 60.807 61.300 -0.228 0.000 1.381 218 I CB 1.599 39.431 38.000 -0.279 0.000 1.417 218 I HN 0.188 nan 8.210 nan 0.000 0.540 219 Q N 2.857 122.612 119.800 -0.076 0.000 2.390 219 Q HA 0.096 4.436 4.340 0.000 0.000 0.216 219 Q C 0.747 176.707 176.000 -0.067 0.000 0.916 219 Q CA 0.690 56.454 55.803 -0.065 0.000 0.911 219 Q CB 0.087 28.806 28.738 -0.033 0.000 1.035 219 Q HN 0.829 nan 8.270 nan 0.000 0.541 220 T N -2.979 111.541 114.554 -0.057 0.000 2.940 220 T HA 0.738 5.088 4.350 0.000 0.000 0.288 220 T C 1.000 175.667 174.700 -0.055 0.000 1.045 220 T CA -0.229 61.845 62.100 -0.043 0.000 1.018 220 T CB 1.787 70.647 68.868 -0.013 0.000 1.151 220 T HN 0.019 nan 8.240 nan 0.000 0.529 221 A N 0.511 123.326 122.820 -0.009 0.000 1.873 221 A HA 0.029 4.349 4.320 0.000 0.000 0.215 221 A C 2.080 179.624 177.584 -0.067 0.000 1.186 221 A CA 1.394 53.449 52.037 0.030 0.000 0.616 221 A CB -1.153 17.924 19.000 0.128 0.000 0.823 221 A HN 0.880 nan 8.150 nan 0.000 0.442 222 E N -0.020 120.178 120.200 -0.004 0.000 2.130 222 E HA -0.225 4.125 4.350 0.000 0.000 0.196 222 E C 1.842 178.404 176.600 -0.063 0.000 0.998 222 E CA 1.500 57.911 56.400 0.019 0.000 0.806 222 E CB -0.292 29.490 29.700 0.138 0.000 0.738 222 E HN 0.838 nan 8.360 nan 0.000 0.459 223 E N -0.175 119.988 120.200 -0.063 0.000 2.150 223 E HA -0.143 4.207 4.350 0.000 0.000 0.193 223 E C 1.826 178.336 176.600 -0.150 0.000 0.985 223 E CA 1.009 57.371 56.400 -0.063 0.000 0.814 223 E CB -0.045 29.631 29.700 -0.040 0.000 0.752 223 E HN 0.268 nan 8.360 nan 0.000 0.466 224 A N 0.601 123.249 122.820 -0.288 0.000 1.935 224 A HA 0.012 4.332 4.320 0.000 0.000 0.214 224 A C 2.089 179.373 177.584 -0.500 0.000 1.178 224 A CA 0.478 52.218 52.037 -0.494 0.000 0.640 224 A CB -0.335 18.104 19.000 -0.935 0.000 0.825 224 A HN 0.273 nan 8.150 nan 0.000 0.447 225 L N -0.531 120.394 121.223 -0.496 0.000 2.217 225 L HA -0.110 4.230 4.340 0.000 0.000 0.211 225 L C 1.746 178.353 176.870 -0.438 0.000 1.107 225 L CA 0.904 55.408 54.840 -0.560 0.000 0.783 225 L CB -0.389 41.096 42.059 -0.957 0.000 0.919 225 L HN 0.246 nan 8.230 nan 0.000 0.442 226 D N -0.019 120.215 120.400 -0.277 0.000 2.149 226 D HA -0.137 4.503 4.640 0.000 0.000 0.201 226 D C 2.061 178.342 176.300 -0.033 0.000 0.972 226 D CA 0.898 54.877 54.000 -0.035 0.000 0.835 226 D CB 0.064 40.888 40.800 0.040 0.000 0.966 226 D HN 0.112 nan 8.370 nan 0.000 0.476 227 L N 0.569 121.748 121.223 -0.074 0.000 2.141 227 L HA -0.020 4.320 4.340 0.000 0.000 0.209 227 L C 1.956 178.800 176.870 -0.042 0.000 1.094 227 L CA 1.191 56.007 54.840 -0.041 0.000 0.763 227 L CB -0.156 41.878 42.059 -0.041 0.000 0.908 227 L HN 0.000 nan 8.230 nan 0.000 0.437 228 I N -1.410 119.118 120.570 -0.071 0.000 2.716 228 I HA -0.137 4.033 4.170 0.000 0.000 0.259 228 I C 2.235 178.352 176.117 0.000 0.000 1.172 228 I CA 1.029 62.307 61.300 -0.037 0.000 1.478 228 I CB -0.197 37.773 38.000 -0.050 0.000 1.104 228 I HN 0.280 nan 8.210 nan 0.000 0.439 229 V N -1.569 118.350 119.914 0.008 0.000 2.788 229 V HA -0.082 4.038 4.120 0.000 0.000 0.251 229 V C 1.757 177.878 176.094 0.045 0.000 1.068 229 V CA 1.374 63.708 62.300 0.056 0.000 1.090 229 V CB -0.470 31.423 31.823 0.117 0.000 0.710 229 V HN 0.201 nan 8.190 nan 0.000 0.467 230 D N 1.839 122.257 120.400 0.030 0.000 2.144 230 D HA -0.028 4.612 4.640 0.000 0.000 0.200 230 D C 2.297 178.607 176.300 0.017 0.000 0.978 230 D CA 1.867 55.880 54.000 0.021 0.000 0.833 230 D CB -0.313 40.494 40.800 0.011 0.000 0.961 230 D HN 0.606 nan 8.370 nan 0.000 0.470 231 A N 0.605 123.433 122.820 0.015 0.000 1.930 231 A HA -0.090 4.230 4.320 0.000 0.000 0.217 231 A C 2.340 179.947 177.584 0.039 0.000 1.175 231 A CA 0.746 52.794 52.037 0.018 0.000 0.627 231 A CB -0.599 18.405 19.000 0.007 0.000 0.815 231 A HN 0.162 nan 8.150 nan 0.000 0.443 232 I N -0.598 120.000 120.570 0.047 0.000 2.202 232 I HA -0.239 3.931 4.170 0.000 0.000 0.242 232 I C 2.468 178.620 176.117 0.058 0.000 1.091 232 I CA 1.396 62.739 61.300 0.072 0.000 1.368 232 I CB -0.249 37.792 38.000 0.068 0.000 1.058 232 I HN 0.259 nan 8.210 nan 0.000 0.410 233 K N 0.975 121.398 120.400 0.038 0.000 1.991 233 K HA -0.204 4.116 4.320 0.000 0.000 0.212 233 K C 2.261 178.859 176.600 -0.003 0.000 1.049 233 K CA 1.801 58.100 56.287 0.019 0.000 0.932 233 K CB -0.412 32.100 32.500 0.021 0.000 0.717 233 K HN 0.307 nan 8.250 nan 0.000 0.441 234 A N 1.287 124.106 122.820 -0.002 0.000 1.978 234 A HA -0.132 4.188 4.320 0.000 0.000 0.220 234 A C 2.239 179.806 177.584 -0.028 0.000 1.170 234 A CA 1.892 53.921 52.037 -0.013 0.000 0.636 234 A CB -0.624 18.374 19.000 -0.003 0.000 0.810 234 A HN 0.383 nan 8.150 nan 0.000 0.448 235 A N -1.777 121.036 122.820 -0.012 0.000 2.206 235 A HA 0.384 4.704 4.320 0.000 0.000 0.211 235 A C 1.821 179.245 177.584 -0.267 0.000 1.158 235 A CA 1.259 53.281 52.037 -0.025 0.000 0.761 235 A CB -0.988 18.105 19.000 0.155 0.000 0.801 235 A HN 1.944 nan 8.150 nan 0.000 0.473 236 G N -1.127 107.533 108.800 -0.233 0.000 2.147 236 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 236 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 236 G C 0.093 174.765 174.900 -0.380 0.000 1.005 236 G CA 0.391 45.306 45.100 -0.307 0.000 0.713 236 G HN 0.739 nan 8.290 nan 0.000 0.515 237 H N 0.048 119.122 119.070 0.006 0.000 2.528 237 H HA 0.251 4.807 4.556 0.000 0.000 0.256 237 H C 0.230 175.564 175.328 0.009 0.000 1.204 237 H CA -0.411 55.639 56.048 0.004 0.000 0.955 237 H CB 0.504 30.265 29.762 -0.002 0.000 1.817 237 H HN 0.390 nan 8.280 nan 0.000 0.579 238 D N 0.208 120.654 120.400 0.078 0.000 2.423 238 D HA 0.094 4.734 4.640 0.000 0.000 0.238 238 D C 1.571 177.911 176.300 0.067 0.000 1.142 238 D CA 1.843 55.881 54.000 0.064 0.000 0.884 238 D CB 0.806 41.632 40.800 0.042 0.000 1.199 238 D HN 0.625 nan 8.370 nan 0.000 0.438 239 G N 3.323 112.159 108.800 0.061 0.000 2.245 239 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 239 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 239 G C 1.162 176.096 174.900 0.057 0.000 0.985 239 G CA 0.763 45.895 45.100 0.055 0.000 0.625 239 G HN 0.571 nan 8.290 nan 0.000 0.536 240 K N -0.613 119.826 120.400 0.064 0.000 2.354 240 K HA 0.371 4.691 4.320 0.000 0.000 0.194 240 K C 0.451 177.060 176.600 0.015 0.000 1.045 240 K CA 0.457 56.773 56.287 0.049 0.000 1.026 240 K CB 1.254 33.784 32.500 0.050 0.000 0.866 240 K HN 0.291 nan 8.250 nan 0.000 0.530 241 V N 3.396 123.313 119.914 0.006 0.000 2.417 241 V HA 0.204 4.324 4.120 0.000 0.000 0.291 241 V C -0.212 175.870 176.094 -0.019 0.000 1.024 241 V CA -0.833 61.447 62.300 -0.034 0.000 0.861 241 V CB 1.620 33.426 31.823 -0.028 0.000 0.985 241 V HN 0.029 nan 8.190 nan 0.000 0.436 242 K N 4.645 125.007 120.400 -0.063 0.000 2.168 242 K HA 0.724 5.044 4.320 0.000 0.000 0.239 242 K C -0.620 175.930 176.600 -0.083 0.000 0.999 242 K CA -0.615 55.640 56.287 -0.053 0.000 0.900 242 K CB 2.296 34.757 32.500 -0.064 0.000 1.111 242 K HN 0.469 nan 8.250 nan 0.000 0.452 243 I N -0.740 119.820 120.570 -0.017 0.000 2.846 243 I HA 0.604 4.774 4.170 0.000 0.000 0.307 243 I C 0.134 176.279 176.117 0.047 0.000 1.053 243 I CA -1.152 60.156 61.300 0.013 0.000 1.050 243 I CB 2.423 40.464 38.000 0.067 0.000 1.239 243 I HN 0.600 nan 8.210 nan 0.000 0.439 244 G N 3.785 112.629 108.800 0.074 0.000 2.753 244 G HA2 0.683 4.643 3.960 0.000 0.000 0.297 244 G HA3 0.683 4.643 3.960 0.000 0.000 0.297 244 G C -1.497 173.391 174.900 -0.021 0.000 1.430 244 G CA -0.459 44.706 45.100 0.108 0.000 1.040 244 G HN 0.381 nan 8.290 nan 0.000 0.530 245 L N 1.411 122.547 121.223 -0.144 0.000 2.354 245 L HA 0.586 4.926 4.340 0.000 0.000 0.269 245 L C -1.227 175.469 176.870 -0.289 0.000 1.005 245 L CA -1.027 53.604 54.840 -0.348 0.000 0.819 245 L CB 2.614 44.445 42.059 -0.380 0.000 1.311 245 L HN 0.475 nan 8.230 nan 0.000 0.423 246 D N 0.854 121.066 120.400 -0.312 0.000 2.469 246 D HA 0.246 4.886 4.640 0.000 0.000 0.251 246 D C 0.174 176.324 176.300 -0.250 0.000 1.173 246 D CA -0.460 53.407 54.000 -0.222 0.000 0.882 246 D CB 1.603 42.319 40.800 -0.140 0.000 1.129 246 D HN 0.500 nan 8.370 nan 0.000 0.549 247 C N 2.852 122.000 119.300 -0.253 0.000 2.594 247 C HA 0.423 4.883 4.460 0.000 0.000 0.265 247 C C 1.607 176.537 174.990 -0.101 0.000 1.351 247 C CA 0.278 59.205 59.018 -0.152 0.000 1.744 247 C CB -1.401 26.234 27.740 -0.175 0.000 1.890 247 C HN 0.869 nan 8.230 nan 0.000 0.551 248 A N 1.755 124.480 122.820 -0.159 0.000 2.550 248 A HA -0.247 4.073 4.320 0.000 0.000 0.298 248 A C 1.669 179.068 177.584 -0.310 0.000 1.485 248 A CA 0.946 52.885 52.037 -0.162 0.000 0.780 248 A CB -1.830 17.102 19.000 -0.113 0.000 1.045 248 A HN 1.027 nan 8.150 nan 0.000 0.423 249 S N -0.827 114.584 115.700 -0.481 0.000 2.440 249 S HA -0.177 4.293 4.470 0.000 0.000 0.240 249 S C 1.704 175.922 174.600 -0.636 0.000 1.014 249 S CA 1.553 59.194 58.200 -0.932 0.000 0.980 249 S CB -0.576 62.227 63.200 -0.662 0.000 0.775 249 S HN 1.062 nan 8.310 nan 0.000 0.499 250 S N 1.802 117.306 115.700 -0.328 0.000 2.419 250 S HA -0.072 4.398 4.470 0.000 0.000 0.233 250 S C 1.806 176.269 174.600 -0.229 0.000 1.016 250 S CA 1.014 59.102 58.200 -0.186 0.000 0.974 250 S CB -0.317 62.819 63.200 -0.108 0.000 0.786 250 S HN 0.555 nan 8.310 nan 0.000 0.492 251 E N 1.028 121.026 120.200 -0.336 0.000 2.150 251 E HA -0.093 4.257 4.350 0.000 0.000 0.193 251 E C 0.958 177.280 176.600 -0.463 0.000 0.985 251 E CA 0.877 57.074 56.400 -0.338 0.000 0.814 251 E CB -0.141 29.434 29.700 -0.208 0.000 0.752 251 E HN 0.848 nan 8.360 nan 0.000 0.466 252 F N -1.992 117.773 119.950 -0.308 0.000 2.764 252 F HA 0.355 4.882 4.527 -0.000 0.000 0.310 252 F C -0.046 175.645 175.800 -0.181 0.000 1.124 252 F CA -1.286 56.505 58.000 -0.348 0.000 1.252 252 F CB -0.346 38.604 39.000 -0.084 0.000 1.010 252 F HN -0.291 nan 8.300 nan 0.000 0.518 253 F N 3.606 123.338 119.950 -0.363 0.000 2.424 253 F HA 0.650 5.177 4.527 0.000 0.000 0.356 253 F C -0.465 175.083 175.800 -0.420 0.000 1.110 253 F CA -1.116 56.544 58.000 -0.566 0.000 1.161 253 F CB 0.569 39.218 39.000 -0.585 0.000 1.115 253 F HN 0.014 nan 8.300 nan 0.000 0.507 254 K N 4.626 124.610 120.400 -0.693 0.000 2.513 254 K HA 0.314 4.634 4.320 0.000 0.000 0.251 254 K C -0.926 175.425 176.600 -0.416 0.000 0.939 254 K CA -0.839 55.135 56.287 -0.521 0.000 0.793 254 K CB 1.805 34.061 32.500 -0.407 0.000 1.241 254 K HN 0.525 nan 8.250 nan 0.000 0.431 255 D N 1.559 121.760 120.400 -0.332 0.000 2.837 255 D HA -0.181 4.459 4.640 0.000 0.000 0.230 255 D C 0.771 176.910 176.300 -0.268 0.000 1.152 255 D CA 2.007 55.903 54.000 -0.174 0.000 0.736 255 D CB -0.840 39.995 40.800 0.058 0.000 1.084 255 D HN 1.014 nan 8.370 nan 0.000 0.429 256 G N -1.119 107.298 108.800 -0.639 0.000 2.184 256 G HA2 -0.384 3.576 3.960 0.000 0.000 0.264 256 G HA3 -0.384 3.576 3.960 0.000 0.000 0.264 256 G C 0.387 175.232 174.900 -0.092 0.000 0.975 256 G CA 0.853 45.734 45.100 -0.365 0.000 0.642 256 G HN 0.517 nan 8.290 nan 0.000 0.536 257 K N -1.100 119.177 120.400 -0.205 0.000 2.350 257 K HA 0.691 5.011 4.320 0.000 0.000 0.241 257 K C -1.244 175.246 176.600 -0.182 0.000 0.994 257 K CA -0.956 55.357 56.287 0.044 0.000 0.839 257 K CB 1.522 34.202 32.500 0.299 0.000 1.244 257 K HN 0.084 nan 8.250 nan 0.000 0.443 258 Y N 0.346 120.740 120.300 0.156 0.000 2.331 258 Y HA 0.147 4.697 4.550 0.000 0.000 0.334 258 Y C -0.566 175.277 175.900 -0.094 0.000 0.960 258 Y CA -0.908 57.294 58.100 0.169 0.000 1.130 258 Y CB 1.542 40.219 38.460 0.361 0.000 1.164 258 Y HN 0.497 nan 8.280 nan 0.000 0.458 259 D N 3.877 124.135 120.400 -0.237 0.000 2.411 259 D HA 0.192 4.832 4.640 0.000 0.000 0.225 259 D C 0.460 176.661 176.300 -0.165 0.000 1.156 259 D CA 0.128 53.835 54.000 -0.489 0.000 0.874 259 D CB 0.780 41.002 40.800 -0.964 0.000 1.034 259 D HN 0.659 nan 8.370 nan 0.000 0.502 260 L N 2.287 123.398 121.223 -0.186 0.000 2.551 260 L HA 0.002 4.342 4.340 0.000 0.000 0.228 260 L C 0.806 177.525 176.870 -0.252 0.000 1.153 260 L CA 0.680 55.305 54.840 -0.357 0.000 0.851 260 L CB 0.113 42.026 42.059 -0.243 0.000 0.959 260 L HN 0.339 nan 8.230 nan 0.000 0.451 261 D N -0.357 119.980 120.400 -0.104 0.000 2.980 261 D HA 0.086 4.726 4.640 0.000 0.000 0.333 261 D C 0.217 176.495 176.300 -0.037 0.000 1.356 261 D CA -0.567 53.379 54.000 -0.090 0.000 0.847 261 D CB 0.074 40.879 40.800 0.007 0.000 1.122 261 D HN 0.037 nan 8.370 nan 0.000 0.475 262 F N 0.013 119.927 119.950 -0.059 0.000 2.390 262 F HA 0.527 5.054 4.527 -0.000 0.000 0.307 262 F C 1.154 176.964 175.800 0.018 0.000 1.227 262 F CA -0.809 57.193 58.000 0.004 0.000 1.179 262 F CB 0.595 39.600 39.000 0.007 0.000 1.280 262 F HN -0.029 nan 8.300 nan 0.000 0.548 263 K N -1.581 118.873 120.400 0.090 0.000 3.299 263 K HA -0.194 4.126 4.320 0.000 0.000 0.250 263 K C 0.891 177.499 176.600 0.013 0.000 1.324 263 K CA 0.653 56.921 56.287 -0.032 0.000 0.866 263 K CB -1.607 30.708 32.500 -0.309 0.000 1.732 263 K HN 0.707 nan 8.250 nan 0.000 0.537 264 N N 2.026 120.764 118.700 0.065 0.000 2.020 264 N HA -0.040 4.700 4.740 0.000 0.000 0.191 264 N C -1.404 174.145 175.510 0.065 0.000 1.089 264 N CA 1.703 54.794 53.050 0.069 0.000 0.879 264 N CB -0.409 38.144 38.487 0.110 0.000 1.057 264 N HN 0.228 nan 8.380 nan 0.000 0.428 265 P HA 0.328 nan 4.420 nan 0.000 0.235 265 P C -1.140 176.222 177.300 0.104 0.000 1.870 265 P CA -0.026 63.141 63.100 0.112 0.000 1.086 265 P CB -0.688 31.077 31.700 0.107 0.000 1.797 266 N N 0.380 119.133 118.700 0.089 0.000 2.671 266 N HA 0.094 4.834 4.740 0.000 0.000 0.303 266 N C -0.467 175.095 175.510 0.087 0.000 1.351 266 N CA -0.189 52.902 53.050 0.068 0.000 0.991 266 N CB 0.266 38.780 38.487 0.045 0.000 1.307 266 N HN -0.006 nan 8.380 nan 0.000 0.512 267 S N 1.721 117.508 115.700 0.146 0.000 3.448 267 S HA -0.142 4.328 4.470 0.000 0.000 0.408 267 S C 0.180 174.860 174.600 0.134 0.000 1.128 267 S CA 0.470 58.823 58.200 0.255 0.000 1.339 267 S CB -0.362 63.085 63.200 0.412 0.000 0.915 267 S HN 0.406 nan 8.310 nan 0.000 0.546 268 D N 3.273 123.753 120.400 0.132 0.000 2.458 268 D HA -0.016 4.624 4.640 0.000 0.000 0.243 268 D C 0.154 176.340 176.300 -0.190 0.000 1.146 268 D CA 0.072 54.074 54.000 0.003 0.000 0.877 268 D CB 0.518 41.349 40.800 0.051 0.000 1.176 268 D HN 0.372 nan 8.370 nan 0.000 0.461 269 K N 2.977 123.127 120.400 -0.417 0.000 2.483 269 K HA 0.333 4.653 4.320 0.000 0.000 0.256 269 K C -0.878 175.448 176.600 -0.457 0.000 0.961 269 K CA -0.685 55.051 56.287 -0.918 0.000 0.873 269 K CB 0.841 32.625 32.500 -1.194 0.000 1.107 269 K HN 0.436 nan 8.250 nan 0.000 0.432 270 S N 3.118 118.645 115.700 -0.288 0.000 4.424 270 S HA -0.004 4.466 4.470 0.000 0.000 0.062 270 S C 0.405 175.018 174.600 0.022 0.000 0.840 270 S CA -0.184 57.959 58.200 -0.094 0.000 1.089 270 S CB -0.260 62.887 63.200 -0.088 0.000 0.540 270 S HN 0.739 nan 8.310 nan 0.000 0.778 271 K N 0.147 120.591 120.400 0.073 0.000 2.361 271 K HA 0.130 4.450 4.320 0.000 0.000 0.194 271 K C -0.245 176.545 176.600 0.317 0.000 1.032 271 K CA -0.113 56.271 56.287 0.162 0.000 1.048 271 K CB 0.205 32.790 32.500 0.142 0.000 0.842 271 K HN 0.192 nan 8.250 nan 0.000 0.526 272 W N 2.167 123.501 121.300 0.057 0.000 2.187 272 W HA 0.085 4.745 4.660 -0.000 0.000 0.348 272 W C 0.399 176.984 176.519 0.110 0.000 1.282 272 W CA -0.291 57.110 57.345 0.093 0.000 1.271 272 W CB -0.091 29.416 29.460 0.078 0.000 1.170 272 W HN -0.066 nan 8.180 nan 0.000 0.583 273 L N 2.245 123.680 121.223 0.354 0.000 2.354 273 L HA 0.441 4.781 4.340 0.000 0.000 0.269 273 L C 0.814 177.885 176.870 0.335 0.000 1.005 273 L CA -0.997 54.005 54.840 0.269 0.000 0.819 273 L CB 1.855 44.025 42.059 0.184 0.000 1.311 273 L HN 0.409 nan 8.230 nan 0.000 0.423 274 T N -1.537 113.169 114.554 0.254 0.000 2.732 274 T HA 0.196 4.546 4.350 0.000 0.000 0.287 274 T C 1.335 176.192 174.700 0.261 0.000 0.993 274 T CA -0.034 62.226 62.100 0.267 0.000 0.966 274 T CB 1.061 70.019 68.868 0.149 0.000 1.047 274 T HN 0.704 nan 8.240 nan 0.000 0.527 275 G N 0.998 109.926 108.800 0.213 0.000 2.491 275 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 275 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 275 G C -0.862 174.026 174.900 -0.021 0.000 1.180 275 G CA 0.738 45.852 45.100 0.024 0.000 0.774 275 G HN 0.647 nan 8.290 nan 0.000 0.562 276 P HA -0.018 nan 4.420 nan 0.000 0.220 276 P C 1.795 179.154 177.300 0.099 0.000 1.148 276 P CA 1.086 64.217 63.100 0.052 0.000 0.803 276 P CB 0.037 31.710 31.700 -0.045 0.000 0.782 277 Q N -1.143 118.698 119.800 0.069 0.000 2.096 277 Q HA -0.047 4.293 4.340 0.000 0.000 0.197 277 Q C 2.051 178.036 176.000 -0.025 0.000 0.964 277 Q CA 0.746 56.580 55.803 0.051 0.000 0.838 277 Q CB -0.722 28.056 28.738 0.068 0.000 0.906 277 Q HN 0.174 nan 8.270 nan 0.000 0.444 278 L N 0.860 122.040 121.223 -0.071 0.000 2.056 278 L HA -0.066 4.274 4.340 0.000 0.000 0.207 278 L C 2.212 178.819 176.870 -0.437 0.000 1.078 278 L CA 1.699 56.334 54.840 -0.342 0.000 0.749 278 L CB -0.587 41.211 42.059 -0.435 0.000 0.901 278 L HN 0.140 nan 8.230 nan 0.000 0.433 279 A N -0.770 122.005 122.820 -0.075 0.000 1.986 279 A HA -0.245 4.075 4.320 0.000 0.000 0.220 279 A C 1.898 179.582 177.584 0.167 0.000 1.171 279 A CA 2.064 54.161 52.037 0.099 0.000 0.640 279 A CB -0.747 18.524 19.000 0.452 0.000 0.811 279 A HN 0.553 nan 8.150 nan 0.000 0.451 280 D N -0.825 119.650 120.400 0.125 0.000 2.234 280 D HA -0.048 4.592 4.640 0.000 0.000 0.205 280 D C 1.775 178.124 176.300 0.082 0.000 0.962 280 D CA 0.896 54.999 54.000 0.171 0.000 0.855 280 D CB -0.188 40.684 40.800 0.121 0.000 0.951 280 D HN 0.429 nan 8.370 nan 0.000 0.500 281 L N -0.022 121.153 121.223 -0.080 0.000 2.095 281 L HA -0.094 4.246 4.340 0.000 0.000 0.204 281 L C 1.813 178.676 176.870 -0.011 0.000 1.080 281 L CA 1.558 56.346 54.840 -0.088 0.000 0.759 281 L CB -0.941 41.014 42.059 -0.175 0.000 0.914 281 L HN -0.097 nan 8.230 nan 0.000 0.439 282 Y N -0.119 120.142 120.300 -0.065 0.000 2.181 282 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 282 Y C 2.937 178.869 175.900 0.054 0.000 1.146 282 Y CA 1.541 59.590 58.100 -0.085 0.000 1.164 282 Y CB -1.285 36.989 38.460 -0.310 0.000 0.982 282 Y HN 0.365 nan 8.280 nan 0.000 0.515 283 H N -1.162 118.097 119.070 0.316 0.000 2.387 283 H HA -0.116 4.440 4.556 0.000 0.000 0.299 283 H C 2.427 177.842 175.328 0.146 0.000 1.090 283 H CA 1.368 57.553 56.048 0.228 0.000 1.332 283 H CB -0.284 29.591 29.762 0.189 0.000 1.386 283 H HN 0.258 nan 8.280 nan 0.000 0.516 284 S N 0.541 116.381 115.700 0.234 0.000 2.365 284 S HA -0.133 4.337 4.470 0.000 0.000 0.221 284 S C 2.463 177.147 174.600 0.141 0.000 1.037 284 S CA 0.977 59.266 58.200 0.147 0.000 1.060 284 S CB -0.393 62.878 63.200 0.119 0.000 0.974 284 S HN 0.255 nan 8.310 nan 0.000 0.427 285 L N 0.565 121.905 121.223 0.196 0.000 2.043 285 L HA -0.197 4.143 4.340 0.000 0.000 0.212 285 L C 2.579 179.595 176.870 0.243 0.000 1.075 285 L CA 1.391 56.398 54.840 0.278 0.000 0.752 285 L CB -0.510 41.722 42.059 0.289 0.000 0.891 285 L HN 0.404 nan 8.230 nan 0.000 0.432 286 M N -0.531 119.187 119.600 0.197 0.000 2.159 286 M HA -0.225 4.255 4.480 0.000 0.000 0.263 286 M C 2.181 178.549 176.300 0.113 0.000 1.063 286 M CA 1.829 57.223 55.300 0.157 0.000 1.110 286 M CB -0.165 32.529 32.600 0.157 0.000 1.374 286 M HN 0.132 nan 8.290 nan 0.000 0.411 287 K N -0.628 119.827 120.400 0.090 0.000 2.228 287 K HA -0.032 4.288 4.320 0.000 0.000 0.202 287 K C 1.881 178.453 176.600 -0.047 0.000 1.051 287 K CA 0.755 57.059 56.287 0.030 0.000 0.960 287 K CB 0.008 32.520 32.500 0.021 0.000 0.743 287 K HN 0.330 nan 8.250 nan 0.000 0.458 288 R N -0.334 120.085 120.500 -0.136 0.000 2.223 288 R HA 0.090 4.430 4.340 0.000 0.000 0.198 288 R C -0.004 175.985 176.300 -0.519 0.000 0.984 288 R CA 0.549 56.410 56.100 -0.399 0.000 1.018 288 R CB 0.346 30.202 30.300 -0.741 0.000 0.945 288 R HN 0.107 nan 8.270 nan 0.000 0.479 289 Y N -0.066 120.268 120.300 0.057 0.000 2.570 289 Y HA 0.307 4.857 4.550 0.000 0.000 0.345 289 Y C -1.972 173.960 175.900 0.053 0.000 1.014 289 Y CA -3.158 54.975 58.100 0.055 0.000 1.063 289 Y CB 1.061 39.561 38.460 0.067 0.000 1.272 289 Y HN -0.155 nan 8.280 nan 0.000 0.477 290 P HA 0.162 nan 4.420 nan 0.000 0.228 290 P C -0.445 176.925 177.300 0.117 0.000 1.748 290 P CA 0.479 63.655 63.100 0.127 0.000 0.909 290 P CB -0.533 31.227 31.700 0.101 0.000 1.882 291 I N 1.349 121.998 120.570 0.132 0.000 2.471 291 I HA -0.015 4.155 4.170 0.000 0.000 0.286 291 I C 1.651 177.825 176.117 0.094 0.000 1.079 291 I CA -0.041 61.322 61.300 0.104 0.000 1.398 291 I CB 1.402 39.467 38.000 0.108 0.000 1.403 291 I HN -0.021 nan 8.210 nan 0.000 0.530 292 V N 1.588 121.571 119.914 0.114 0.000 3.398 292 V HA 0.341 4.461 4.120 0.000 0.000 0.298 292 V C 0.226 176.442 176.094 0.203 0.000 1.496 292 V CA -0.091 62.312 62.300 0.172 0.000 1.044 292 V CB 0.465 32.463 31.823 0.292 0.000 0.880 292 V HN 0.629 nan 8.190 nan 0.000 0.443 293 S N 0.452 116.236 115.700 0.139 0.000 2.543 293 S HA 0.793 5.263 4.470 0.000 0.000 0.271 293 S C -1.317 173.267 174.600 -0.027 0.000 1.148 293 S CA -0.529 57.716 58.200 0.075 0.000 0.914 293 S CB 1.744 64.994 63.200 0.084 0.000 1.096 293 S HN 0.338 nan 8.310 nan 0.000 0.471 294 I N 3.467 123.981 120.570 -0.093 0.000 2.447 294 I HA 0.420 4.590 4.170 0.000 0.000 0.287 294 I C -0.241 175.756 176.117 -0.199 0.000 1.023 294 I CA -0.538 60.636 61.300 -0.208 0.000 1.083 294 I CB 1.927 39.729 38.000 -0.330 0.000 1.245 294 I HN 0.656 nan 8.210 nan 0.000 0.434 295 E N 5.847 125.917 120.200 -0.217 0.000 2.175 295 E HA 0.156 4.506 4.350 0.000 0.000 0.278 295 E C -0.894 175.591 176.600 -0.192 0.000 0.969 295 E CA -0.431 55.883 56.400 -0.142 0.000 0.796 295 E CB 0.954 30.588 29.700 -0.109 0.000 1.104 295 E HN 0.497 nan 8.360 nan 0.000 0.395 296 D N 4.564 124.927 120.400 -0.061 0.000 2.803 296 D HA -0.143 4.497 4.640 0.000 0.000 0.233 296 D C -1.960 174.002 176.300 -0.563 0.000 1.182 296 D CA 0.209 54.144 54.000 -0.107 0.000 0.726 296 D CB -0.436 40.357 40.800 -0.011 0.000 0.987 296 D HN 0.443 nan 8.370 nan 0.000 0.412 297 P HA -0.083 nan 4.420 nan 0.000 0.217 297 P C 0.448 176.766 177.300 -1.636 0.000 1.151 297 P CA 1.131 63.383 63.100 -1.413 0.000 0.828 297 P CB 0.250 30.861 31.700 -1.815 0.000 0.788 298 F N -0.916 118.461 119.950 -0.955 0.000 2.618 298 F HA 0.637 5.164 4.527 0.000 0.000 0.332 298 F C 0.831 176.531 175.800 -0.167 0.000 1.061 298 F CA -1.728 55.901 58.000 -0.619 0.000 0.974 298 F CB 0.065 38.630 39.000 -0.726 0.000 1.310 298 F HN -0.239 nan 8.300 nan 0.000 0.491 299 A N 0.295 123.151 122.820 0.060 0.000 2.366 299 A HA 0.239 4.559 4.320 0.000 0.000 0.249 299 A C 1.330 178.897 177.584 -0.027 0.000 1.084 299 A CA -0.110 51.857 52.037 -0.116 0.000 0.794 299 A CB -0.066 18.620 19.000 -0.523 0.000 1.034 299 A HN 0.934 nan 8.150 nan 0.000 0.491 300 E N 0.252 120.397 120.200 -0.091 0.000 2.233 300 E HA -0.240 4.110 4.350 0.000 0.000 0.199 300 E C -0.306 176.074 176.600 -0.367 0.000 1.004 300 E CA 1.790 58.069 56.400 -0.202 0.000 0.819 300 E CB -0.097 29.537 29.700 -0.110 0.000 0.738 300 E HN 0.654 nan 8.360 nan 0.000 0.478 301 D N 0.489 120.729 120.400 -0.266 0.000 2.513 301 D HA 0.018 4.658 4.640 0.000 0.000 0.222 301 D C -0.375 175.779 176.300 -0.244 0.000 1.210 301 D CA -0.055 53.783 54.000 -0.270 0.000 0.825 301 D CB 0.310 41.129 40.800 0.031 0.000 1.037 301 D HN 0.018 nan 8.370 nan 0.000 0.506 302 D N 0.027 120.276 120.400 -0.251 0.000 2.845 302 D HA 0.014 4.654 4.640 0.000 0.000 0.235 302 D C 0.987 177.323 176.300 0.060 0.000 1.158 302 D CA -0.455 53.507 54.000 -0.064 0.000 0.990 302 D CB -0.373 40.309 40.800 -0.196 0.000 1.094 302 D HN 0.091 nan 8.370 nan 0.000 0.486 303 W N 1.028 122.391 121.300 0.104 0.000 2.321 303 W HA -0.162 4.498 4.660 0.000 0.000 0.306 303 W C 2.070 178.671 176.519 0.135 0.000 1.217 303 W CA 0.666 58.064 57.345 0.090 0.000 1.257 303 W CB -0.117 29.346 29.460 0.006 0.000 1.145 303 W HN 0.283 nan 8.180 nan 0.000 0.509 304 E N -0.042 120.336 120.200 0.296 0.000 2.204 304 E HA -0.138 4.212 4.350 0.000 0.000 0.194 304 E C 2.248 178.909 176.600 0.102 0.000 0.989 304 E CA 1.273 57.787 56.400 0.190 0.000 0.824 304 E CB -0.610 29.158 29.700 0.113 0.000 0.756 304 E HN 0.352 nan 8.360 nan 0.000 0.477 305 A N 0.658 123.455 122.820 -0.037 0.000 1.968 305 A HA -0.101 4.219 4.320 0.000 0.000 0.217 305 A C 1.682 178.995 177.584 -0.452 0.000 1.169 305 A CA 0.579 52.335 52.037 -0.469 0.000 0.638 305 A CB -0.657 17.719 19.000 -1.040 0.000 0.812 305 A HN 0.213 nan 8.150 nan 0.000 0.446 306 W N 0.380 121.582 121.300 -0.163 0.000 2.381 306 W HA -0.076 4.584 4.660 -0.000 0.000 0.321 306 W C 2.816 179.464 176.519 0.215 0.000 1.196 306 W CA 1.618 59.052 57.345 0.149 0.000 1.304 306 W CB -1.022 28.533 29.460 0.159 0.000 1.166 306 W HN 0.210 nan 8.180 nan 0.000 0.473 307 S N -1.126 114.834 115.700 0.435 0.000 2.392 307 S HA -0.306 4.164 4.470 0.000 0.000 0.232 307 S C 1.726 176.534 174.600 0.345 0.000 1.041 307 S CA 1.837 60.240 58.200 0.338 0.000 1.026 307 S CB -0.756 62.602 63.200 0.262 0.000 0.845 307 S HN 0.378 nan 8.310 nan 0.000 0.465 308 H N -0.558 118.631 119.070 0.200 0.000 2.470 308 H HA 0.039 4.595 4.556 0.000 0.000 0.289 308 H C 1.889 177.363 175.328 0.244 0.000 1.033 308 H CA 1.031 57.182 56.048 0.171 0.000 1.331 308 H CB -0.225 29.592 29.762 0.092 0.000 1.414 308 H HN 0.488 nan 8.280 nan 0.000 0.545 309 F N 0.490 120.521 119.950 0.135 0.000 2.387 309 F HA 0.010 4.537 4.527 0.000 0.000 0.294 309 F C 1.992 177.893 175.800 0.169 0.000 1.093 309 F CA 0.392 58.483 58.000 0.152 0.000 1.420 309 F CB -0.789 38.438 39.000 0.378 0.000 1.086 309 F HN 0.066 nan 8.300 nan 0.000 0.531 310 F N 1.395 121.336 119.950 -0.014 0.000 2.407 310 F HA -0.004 4.523 4.527 0.000 0.000 0.299 310 F C 2.143 177.879 175.800 -0.106 0.000 1.097 310 F CA 1.331 59.264 58.000 -0.111 0.000 1.422 310 F CB -0.536 38.506 39.000 0.071 0.000 1.067 310 F HN -0.072 nan 8.300 nan 0.000 0.539 311 K N -0.218 120.211 120.400 0.048 0.000 2.362 311 K HA -0.083 4.237 4.320 0.000 0.000 0.200 311 K C 1.145 177.635 176.600 -0.184 0.000 1.046 311 K CA 1.579 57.849 56.287 -0.028 0.000 0.952 311 K CB -0.105 32.425 32.500 0.051 0.000 0.753 311 K HN 0.427 nan 8.250 nan 0.000 0.466 312 T N -4.808 109.610 114.554 -0.227 0.000 3.262 312 T HA 0.361 4.711 4.350 0.000 0.000 0.300 312 T C 1.209 175.788 174.700 -0.203 0.000 0.959 312 T CA 0.020 62.011 62.100 -0.181 0.000 0.936 312 T CB 0.815 69.624 68.868 -0.099 0.000 1.169 312 T HN 0.050 nan 8.240 nan 0.000 0.532 313 A N 1.629 124.164 122.820 -0.475 0.000 1.929 313 A HA 0.494 4.814 4.320 0.000 0.000 0.216 313 A C 2.426 179.804 177.584 -0.344 0.000 1.176 313 A CA 1.314 52.985 52.037 -0.610 0.000 0.628 313 A CB -1.436 16.970 19.000 -0.990 0.000 0.816 313 A HN 1.570 nan 8.150 nan 0.000 0.444 314 G N -0.784 107.805 108.800 -0.352 0.000 2.205 314 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 314 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 314 G C 0.407 175.175 174.900 -0.219 0.000 0.977 314 G CA 1.059 46.009 45.100 -0.250 0.000 0.652 314 G HN 1.438 nan 8.290 nan 0.000 0.539 315 I N -3.875 116.554 120.570 -0.234 0.000 3.170 315 I HA 0.711 4.881 4.170 0.000 0.000 0.312 315 I C 0.178 176.174 176.117 -0.202 0.000 1.085 315 I CA -1.457 59.742 61.300 -0.167 0.000 0.999 315 I CB 1.431 39.384 38.000 -0.078 0.000 1.233 315 I HN 0.005 nan 8.210 nan 0.000 0.467 316 Q N 1.716 121.427 119.800 -0.148 0.000 2.311 316 Q HA 0.390 4.730 4.340 0.000 0.000 0.272 316 Q C -1.342 174.629 176.000 -0.048 0.000 1.012 316 Q CA -0.006 55.716 55.803 -0.134 0.000 0.891 316 Q CB 0.838 29.587 28.738 0.019 0.000 1.201 316 Q HN 0.566 nan 8.270 nan 0.000 0.391 317 I N 4.543 125.106 120.570 -0.011 0.000 2.411 317 I HA 0.223 4.393 4.170 0.000 0.000 0.284 317 I C -0.791 175.348 176.117 0.037 0.000 1.012 317 I CA -0.610 60.722 61.300 0.052 0.000 1.119 317 I CB 1.736 39.853 38.000 0.196 0.000 1.261 317 I HN 0.325 nan 8.210 nan 0.000 0.448 318 V N 5.293 125.226 119.914 0.032 0.000 2.567 318 V HA 0.725 4.845 4.120 0.000 0.000 0.289 318 V C 0.412 176.608 176.094 0.170 0.000 1.049 318 V CA -0.601 61.716 62.300 0.028 0.000 0.969 318 V CB 1.457 33.257 31.823 -0.039 0.000 0.995 318 V HN 0.760 nan 8.190 nan 0.000 0.471 319 A N 2.379 125.262 122.820 0.105 0.000 2.318 319 A HA 0.694 5.014 4.320 0.000 0.000 0.317 319 A C -0.011 177.593 177.584 0.034 0.000 1.159 319 A CA -0.293 51.781 52.037 0.061 0.000 0.799 319 A CB 1.353 20.266 19.000 -0.144 0.000 1.194 319 A HN 0.875 nan 8.150 nan 0.000 0.479 320 D N 0.766 121.185 120.400 0.031 0.000 3.203 320 D HA 0.016 4.656 4.640 0.000 0.000 0.249 320 D C 0.489 176.782 176.300 -0.013 0.000 1.522 320 D CA 0.626 54.633 54.000 0.013 0.000 1.248 320 D CB 0.220 41.031 40.800 0.018 0.000 1.126 320 D HN 0.343 nan 8.370 nan 0.000 0.326 321 D N 0.251 120.642 120.400 -0.015 0.000 2.312 321 D HA -0.033 4.607 4.640 0.000 0.000 0.211 321 D C 1.883 178.120 176.300 -0.106 0.000 0.964 321 D CA 0.243 54.222 54.000 -0.035 0.000 0.877 321 D CB 0.209 40.993 40.800 -0.026 0.000 0.924 321 D HN 0.211 nan 8.370 nan 0.000 0.515 322 L N 0.287 121.383 121.223 -0.211 0.000 2.270 322 L HA -0.002 4.338 4.340 0.000 0.000 0.210 322 L C 1.784 178.477 176.870 -0.294 0.000 1.104 322 L CA 1.319 55.882 54.840 -0.461 0.000 0.804 322 L CB -0.052 41.414 42.059 -0.987 0.000 0.937 322 L HN 0.019 nan 8.230 nan 0.000 0.450 323 T N -4.788 109.676 114.554 -0.151 0.000 2.975 323 T HA 0.129 4.479 4.350 0.000 0.000 0.257 323 T C 0.854 175.533 174.700 -0.035 0.000 1.003 323 T CA 0.423 62.486 62.100 -0.062 0.000 0.932 323 T CB -0.343 68.522 68.868 -0.004 0.000 1.087 323 T HN 0.360 nan 8.240 nan 0.000 0.512 324 V N 1.077 120.977 119.914 -0.023 0.000 4.842 324 V HA -0.288 3.832 4.120 0.000 0.000 0.241 324 V C 0.609 176.707 176.094 0.006 0.000 0.638 324 V CA 0.919 63.223 62.300 0.007 0.000 0.729 324 V CB -3.574 28.274 31.823 0.042 0.000 0.619 324 V HN 0.775 nan 8.190 nan 0.000 0.925 325 T N -1.988 112.565 114.554 -0.002 0.000 3.830 325 T HA -0.344 4.006 4.350 0.000 0.000 0.351 325 T C 0.304 174.993 174.700 -0.018 0.000 0.758 325 T CA 1.721 63.815 62.100 -0.010 0.000 1.857 325 T CB -1.952 66.916 68.868 -0.001 0.000 1.864 325 T HN 1.259 nan 8.240 nan 0.000 0.772 326 N N 1.104 119.791 118.700 -0.021 0.000 2.426 326 N HA 0.279 5.019 4.740 0.000 0.000 0.257 326 N C -1.806 173.671 175.510 -0.055 0.000 1.002 326 N CA -2.530 50.505 53.050 -0.025 0.000 0.942 326 N CB 1.503 39.986 38.487 -0.006 0.000 1.112 326 N HN -0.082 nan 8.380 nan 0.000 0.499 327 P HA -0.188 nan 4.420 nan 0.000 0.221 327 P C 0.858 178.098 177.300 -0.101 0.000 1.145 327 P CA 1.154 64.198 63.100 -0.093 0.000 0.795 327 P CB 0.146 31.796 31.700 -0.084 0.000 0.775 328 K N 0.287 120.639 120.400 -0.079 0.000 2.167 328 K HA -0.013 4.307 4.320 0.000 0.000 0.203 328 K C 1.846 178.384 176.600 -0.103 0.000 1.052 328 K CA 0.758 56.992 56.287 -0.088 0.000 0.956 328 K CB -0.118 32.344 32.500 -0.065 0.000 0.735 328 K HN 0.017 nan 8.250 nan 0.000 0.451 329 R N 0.550 120.997 120.500 -0.089 0.000 2.200 329 R HA 0.133 4.473 4.340 0.000 0.000 0.208 329 R C 2.277 178.559 176.300 -0.031 0.000 1.033 329 R CA 0.634 56.701 56.100 -0.055 0.000 1.000 329 R CB -0.202 30.063 30.300 -0.059 0.000 0.906 329 R HN 0.248 nan 8.270 nan 0.000 0.462 330 I N 1.256 121.768 120.570 -0.097 0.000 2.133 330 I HA -0.227 3.943 4.170 0.000 0.000 0.238 330 I C 2.690 178.660 176.117 -0.246 0.000 1.074 330 I CA 1.356 62.549 61.300 -0.179 0.000 1.342 330 I CB -0.671 37.188 38.000 -0.233 0.000 1.053 330 I HN 0.112 nan 8.210 nan 0.000 0.404 331 A N 0.669 123.351 122.820 -0.229 0.000 1.917 331 A HA -0.249 4.071 4.320 0.000 0.000 0.219 331 A C 2.389 179.847 177.584 -0.210 0.000 1.182 331 A CA 2.770 54.672 52.037 -0.225 0.000 0.633 331 A CB -1.244 17.649 19.000 -0.177 0.000 0.819 331 A HN 0.436 nan 8.150 nan 0.000 0.448 332 T N 0.060 114.479 114.554 -0.225 0.000 2.777 332 T HA 0.022 4.372 4.350 0.000 0.000 0.266 332 T C 2.227 176.747 174.700 -0.300 0.000 1.040 332 T CA 1.488 63.381 62.100 -0.345 0.000 1.141 332 T CB -0.483 68.046 68.868 -0.565 0.000 0.868 332 T HN 0.641 nan 8.240 nan 0.000 0.444 333 A N 1.283 124.041 122.820 -0.103 0.000 1.917 333 A HA -0.100 4.220 4.320 0.000 0.000 0.219 333 A C 2.272 179.947 177.584 0.152 0.000 1.182 333 A CA 1.401 53.565 52.037 0.211 0.000 0.633 333 A CB -0.786 18.413 19.000 0.331 0.000 0.819 333 A HN 0.540 nan 8.150 nan 0.000 0.448 334 I N -0.054 120.500 120.570 -0.027 0.000 2.193 334 I HA -0.249 3.921 4.170 0.000 0.000 0.240 334 I C 2.573 178.672 176.117 -0.029 0.000 1.084 334 I CA 1.715 62.984 61.300 -0.053 0.000 1.365 334 I CB -0.686 37.124 38.000 -0.316 0.000 1.064 334 I HN 0.604 nan 8.210 nan 0.000 0.410 335 E N 1.452 121.598 120.200 -0.090 0.000 2.204 335 E HA -0.208 4.143 4.350 0.000 0.000 0.194 335 E C 1.716 178.284 176.600 -0.054 0.000 0.989 335 E CA 0.957 57.312 56.400 -0.076 0.000 0.824 335 E CB -0.245 29.392 29.700 -0.105 0.000 0.756 335 E HN 0.428 nan 8.360 nan 0.000 0.477 336 K N 0.766 121.127 120.400 -0.065 0.000 2.444 336 K HA 0.080 4.400 4.320 0.000 0.000 0.193 336 K C -0.317 176.303 176.600 0.033 0.000 1.024 336 K CA -0.010 56.265 56.287 -0.020 0.000 1.077 336 K CB 0.173 32.649 32.500 -0.040 0.000 0.833 336 K HN -0.022 nan 8.250 nan 0.000 0.517 337 K N -0.274 120.131 120.400 0.009 0.000 3.451 337 K HA -0.231 4.089 4.320 0.000 0.000 0.273 337 K C 0.285 176.720 176.600 -0.275 0.000 0.944 337 K CA 0.268 56.487 56.287 -0.114 0.000 0.734 337 K CB -1.345 31.142 32.500 -0.020 0.000 1.437 337 K HN 0.329 nan 8.250 nan 0.000 0.454 338 A N -0.191 122.562 122.820 -0.111 0.000 2.220 338 A HA 0.548 4.868 4.320 0.000 0.000 0.211 338 A C 0.745 178.292 177.584 -0.061 0.000 1.176 338 A CA 1.141 53.198 52.037 0.033 0.000 0.834 338 A CB 0.362 19.498 19.000 0.227 0.000 0.868 338 A HN 0.767 nan 8.150 nan 0.000 0.488 339 A N -0.523 122.018 122.820 -0.465 0.000 2.552 339 A HA 0.547 4.867 4.320 0.000 0.000 0.308 339 A C -1.162 175.918 177.584 -0.841 0.000 1.114 339 A CA 0.311 52.120 52.037 -0.380 0.000 0.610 339 A CB -0.062 18.831 19.000 -0.179 0.000 1.402 339 A HN 0.378 nan 8.150 nan 0.000 0.563 340 D N -1.697 118.195 120.400 -0.846 0.000 2.640 340 D HA 0.546 5.186 4.640 0.000 0.000 0.282 340 D C -0.290 175.480 176.300 -0.883 0.000 1.558 340 D CA 0.839 54.162 54.000 -1.128 0.000 0.820 340 D CB 0.287 40.987 40.800 -0.168 0.000 1.243 340 D HN 1.475 nan 8.370 nan 0.000 0.456 341 A N 0.150 122.522 122.820 -0.748 0.000 2.574 341 A HA 0.673 4.993 4.320 0.000 0.000 0.297 341 A C -1.955 175.619 177.584 -0.016 0.000 1.062 341 A CA -0.981 50.953 52.037 -0.172 0.000 0.686 341 A CB 1.521 20.504 19.000 -0.028 0.000 1.285 341 A HN 0.280 nan 8.150 nan 0.000 0.403 342 L N 1.551 122.883 121.223 0.182 0.000 2.329 342 L HA 0.823 5.163 4.340 0.000 0.000 0.279 342 L C -1.095 175.810 176.870 0.058 0.000 1.014 342 L CA -0.676 54.274 54.840 0.184 0.000 0.814 342 L CB 1.525 43.731 42.059 0.244 0.000 1.257 342 L HN 0.690 nan 8.230 nan 0.000 0.424 343 L N 5.131 126.376 121.223 0.037 0.000 2.313 343 L HA 0.422 4.762 4.340 0.000 0.000 0.282 343 L C -0.684 176.196 176.870 0.018 0.000 1.092 343 L CA 0.293 55.140 54.840 0.012 0.000 0.831 343 L CB 0.890 42.956 42.059 0.010 0.000 1.159 343 L HN 0.764 nan 8.230 nan 0.000 0.442 344 L N 6.015 127.247 121.223 0.015 0.000 2.282 344 L HA 0.495 4.835 4.340 0.000 0.000 0.288 344 L C -0.784 176.108 176.870 0.037 0.000 1.033 344 L CA -0.352 54.498 54.840 0.015 0.000 0.807 344 L CB 0.465 42.525 42.059 0.001 0.000 1.209 344 L HN 0.592 nan 8.230 nan 0.000 0.423 345 K N 5.190 125.613 120.400 0.039 0.000 2.572 345 K HA 0.177 4.497 4.320 0.000 0.000 0.244 345 K C 0.841 177.464 176.600 0.039 0.000 0.965 345 K CA -0.343 55.974 56.287 0.049 0.000 0.943 345 K CB 1.913 34.437 32.500 0.041 0.000 1.154 345 K HN 0.653 nan 8.250 nan 0.000 0.447 346 V N 0.572 120.517 119.914 0.052 0.000 2.324 346 V HA -0.297 3.823 4.120 0.000 0.000 0.250 346 V C 1.561 177.658 176.094 0.005 0.000 1.060 346 V CA 2.101 64.421 62.300 0.033 0.000 1.042 346 V CB -0.470 31.384 31.823 0.051 0.000 0.650 346 V HN 0.855 nan 8.190 nan 0.000 0.450 347 N N 0.179 118.880 118.700 0.001 0.000 2.575 347 N HA -0.126 4.614 4.740 0.000 0.000 0.192 347 N C 1.552 177.058 175.510 -0.007 0.000 1.200 347 N CA 1.248 54.290 53.050 -0.014 0.000 0.897 347 N CB -0.294 38.181 38.487 -0.021 0.000 0.990 347 N HN 0.766 nan 8.380 nan 0.000 0.449 348 Q N -0.431 119.371 119.800 0.002 0.000 2.408 348 Q HA 0.290 4.630 4.340 0.000 0.000 0.205 348 Q C 1.407 177.409 176.000 0.003 0.000 0.919 348 Q CA 0.186 55.992 55.803 0.005 0.000 0.932 348 Q CB 0.524 29.269 28.738 0.011 0.000 1.058 348 Q HN 0.424 nan 8.270 nan 0.000 0.517 349 I N -2.046 118.523 120.570 -0.002 0.000 4.312 349 I HA 0.152 4.322 4.170 0.000 0.000 0.324 349 I C 0.855 176.966 176.117 -0.010 0.000 1.298 349 I CA 0.762 62.060 61.300 -0.005 0.000 1.231 349 I CB 0.787 38.784 38.000 -0.006 0.000 1.152 349 I HN 0.313 nan 8.210 nan 0.000 0.421 350 G N 1.727 110.518 108.800 -0.015 0.000 2.179 350 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 350 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 350 G C 0.397 175.281 174.900 -0.026 0.000 0.977 350 G CA 0.633 45.718 45.100 -0.024 0.000 0.641 350 G HN 0.568 nan 8.290 nan 0.000 0.533 351 T N -2.970 111.573 114.554 -0.018 0.000 2.903 351 T HA 0.656 5.006 4.350 0.000 0.000 0.299 351 T C 0.906 175.602 174.700 -0.006 0.000 1.093 351 T CA -0.019 62.074 62.100 -0.012 0.000 1.002 351 T CB 2.026 70.898 68.868 0.007 0.000 1.127 351 T HN 0.893 nan 8.240 nan 0.000 0.488 352 L N 1.936 123.156 121.223 -0.005 0.000 2.056 352 L HA 0.068 4.408 4.340 0.000 0.000 0.207 352 L C 2.488 179.380 176.870 0.037 0.000 1.078 352 L CA 1.984 56.840 54.840 0.027 0.000 0.749 352 L CB -0.964 41.118 42.059 0.040 0.000 0.901 352 L HN 0.842 nan 8.230 nan 0.000 0.433 353 S N -0.694 115.023 115.700 0.029 0.000 2.399 353 S HA -0.167 4.303 4.470 0.000 0.000 0.231 353 S C 1.769 176.376 174.600 0.012 0.000 1.022 353 S CA 1.349 59.562 58.200 0.022 0.000 0.983 353 S CB -0.402 62.812 63.200 0.023 0.000 0.803 353 S HN 0.556 nan 8.310 nan 0.000 0.480 354 E N 0.871 121.076 120.200 0.009 0.000 2.285 354 E HA 0.034 4.384 4.350 0.000 0.000 0.194 354 E C 1.975 178.571 176.600 -0.007 0.000 0.997 354 E CA 0.476 56.874 56.400 -0.003 0.000 0.845 354 E CB 0.020 29.716 29.700 -0.005 0.000 0.782 354 E HN 0.334 nan 8.360 nan 0.000 0.491 355 S N 0.642 116.345 115.700 0.005 0.000 2.329 355 S HA -0.067 4.403 4.470 0.000 0.000 0.215 355 S C 1.969 176.573 174.600 0.007 0.000 1.031 355 S CA 0.556 58.763 58.200 0.011 0.000 0.985 355 S CB -0.080 63.144 63.200 0.040 0.000 0.917 355 S HN 0.147 nan 8.310 nan 0.000 0.441 356 I N 1.712 122.300 120.570 0.029 0.000 2.151 356 I HA -0.261 3.909 4.170 0.000 0.000 0.243 356 I C 2.589 178.709 176.117 0.005 0.000 1.080 356 I CA 1.340 62.660 61.300 0.034 0.000 1.339 356 I CB -0.241 37.785 38.000 0.042 0.000 1.039 356 I HN 0.234 nan 8.210 nan 0.000 0.409 357 K N 0.733 121.130 120.400 -0.005 0.000 2.103 357 K HA -0.233 4.087 4.320 0.000 0.000 0.207 357 K C 2.109 178.676 176.600 -0.055 0.000 1.048 357 K CA 1.666 57.940 56.287 -0.023 0.000 0.930 357 K CB -0.117 32.370 32.500 -0.022 0.000 0.716 357 K HN 0.376 nan 8.250 nan 0.000 0.444 358 A N 0.680 123.457 122.820 -0.072 0.000 1.968 358 A HA -0.027 4.293 4.320 0.000 0.000 0.217 358 A C 2.229 179.703 177.584 -0.183 0.000 1.169 358 A CA 1.585 53.553 52.037 -0.114 0.000 0.638 358 A CB -0.428 18.518 19.000 -0.090 0.000 0.812 358 A HN 0.414 nan 8.150 nan 0.000 0.446 359 A N -0.632 122.065 122.820 -0.205 0.000 1.930 359 A HA -0.170 4.150 4.320 0.000 0.000 0.217 359 A C 2.102 179.372 177.584 -0.523 0.000 1.175 359 A CA 1.504 53.276 52.037 -0.441 0.000 0.627 359 A CB -0.516 18.303 19.000 -0.301 0.000 0.815 359 A HN 0.623 nan 8.150 nan 0.000 0.443 360 Q N -0.369 119.342 119.800 -0.148 0.000 2.084 360 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 360 Q C 1.205 177.199 176.000 -0.009 0.000 0.978 360 Q CA 1.571 57.399 55.803 0.041 0.000 0.844 360 Q CB -0.183 28.586 28.738 0.053 0.000 0.898 360 Q HN 0.618 nan 8.270 nan 0.000 0.426 361 D N -0.513 119.824 120.400 -0.105 0.000 2.249 361 D HA -0.021 4.619 4.640 0.000 0.000 0.205 361 D C 1.845 178.002 176.300 -0.237 0.000 0.962 361 D CA 0.613 54.527 54.000 -0.144 0.000 0.860 361 D CB 0.029 40.722 40.800 -0.179 0.000 0.955 361 D HN 0.025 nan 8.370 nan 0.000 0.505 362 S N 0.511 116.035 115.700 -0.293 0.000 2.368 362 S HA -0.075 4.395 4.470 0.000 0.000 0.224 362 S C 1.700 176.246 174.600 -0.090 0.000 1.029 362 S CA 0.538 58.530 58.200 -0.347 0.000 0.988 362 S CB -0.248 62.794 63.200 -0.264 0.000 0.838 362 S HN 0.136 nan 8.310 nan 0.000 0.462 363 F N 2.061 122.018 119.950 0.011 0.000 2.102 363 F HA -0.002 4.525 4.527 0.000 0.000 0.298 363 F C 2.604 178.426 175.800 0.035 0.000 1.105 363 F CA 0.396 58.429 58.000 0.054 0.000 1.239 363 F CB -1.256 37.765 39.000 0.035 0.000 0.991 363 F HN 0.185 nan 8.300 nan 0.000 0.474 364 A N -0.421 122.497 122.820 0.164 0.000 2.125 364 A HA 0.147 4.467 4.320 0.000 0.000 0.219 364 A C 2.124 179.735 177.584 0.046 0.000 1.156 364 A CA 1.348 53.429 52.037 0.073 0.000 0.671 364 A CB -1.022 17.988 19.000 0.018 0.000 0.794 364 A HN 0.267 nan 8.150 nan 0.000 0.459 365 A N -2.139 120.695 122.820 0.024 0.000 2.387 365 A HA 0.462 4.782 4.320 0.000 0.000 0.234 365 A C 1.631 179.368 177.584 0.255 0.000 1.253 365 A CA 0.988 53.038 52.037 0.022 0.000 0.894 365 A CB -0.623 18.218 19.000 -0.267 0.000 0.963 365 A HN 1.742 nan 8.150 nan 0.000 0.508 366 G N -2.251 106.731 108.800 0.304 0.000 2.176 366 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 366 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 366 G C -0.021 175.246 174.900 0.612 0.000 0.979 366 G CA 0.193 45.558 45.100 0.440 0.000 0.641 366 G HN 0.356 nan 8.290 nan 0.000 0.530 367 W N 0.519 121.928 121.300 0.182 0.000 2.086 367 W HA 0.622 5.282 4.660 -0.000 0.000 0.355 367 W C 1.030 177.560 176.519 0.019 0.000 1.313 367 W CA 0.539 57.932 57.345 0.081 0.000 1.358 367 W CB 0.320 29.797 29.460 0.029 0.000 1.166 367 W HN 0.464 nan 8.180 nan 0.000 0.630 368 G N -0.494 108.324 108.800 0.029 0.000 2.509 368 G HA2 0.647 4.607 3.960 0.000 0.000 0.328 368 G HA3 0.647 4.607 3.960 0.000 0.000 0.328 368 G C -1.947 173.001 174.900 0.080 0.000 1.194 368 G CA -0.803 44.271 45.100 -0.043 0.000 0.967 368 G HN 0.259 nan 8.290 nan 0.000 0.488 369 V N 0.924 120.898 119.914 0.100 0.000 2.567 369 V HA 0.358 4.478 4.120 0.000 0.000 0.298 369 V C -0.228 175.895 176.094 0.048 0.000 1.047 369 V CA -0.482 61.822 62.300 0.008 0.000 0.880 369 V CB 1.593 33.301 31.823 -0.193 0.000 1.009 369 V HN 0.841 nan 8.190 nan 0.000 0.429 370 M N 5.681 125.280 119.600 -0.001 0.000 2.151 370 M HA 0.475 4.955 4.480 0.000 0.000 0.349 370 M C -0.698 175.596 176.300 -0.011 0.000 1.284 370 M CA -0.194 55.082 55.300 -0.041 0.000 1.173 370 M CB 0.889 33.393 32.600 -0.160 0.000 1.469 370 M HN 0.501 nan 8.290 nan 0.000 0.439 371 V N 4.201 124.127 119.914 0.020 0.000 2.740 371 V HA 0.250 4.370 4.120 0.000 0.000 0.303 371 V C 0.255 176.364 176.094 0.026 0.000 1.054 371 V CA 0.274 62.595 62.300 0.036 0.000 1.106 371 V CB 1.333 33.188 31.823 0.054 0.000 0.957 371 V HN 0.937 nan 8.190 nan 0.000 0.486 372 S N 3.132 118.863 115.700 0.053 0.000 2.588 372 S HA 0.610 5.080 4.470 0.000 0.000 0.275 372 S C -0.683 174.013 174.600 0.160 0.000 1.130 372 S CA -0.904 57.344 58.200 0.079 0.000 0.855 372 S CB 1.540 64.797 63.200 0.095 0.000 1.116 372 S HN 0.980 nan 8.310 nan 0.000 0.472 373 H N 1.276 120.374 119.070 0.047 0.000 2.490 373 H HA 0.748 5.304 4.556 0.000 0.000 0.354 373 H C -0.324 175.028 175.328 0.040 0.000 1.365 373 H CA -0.670 55.408 56.048 0.049 0.000 1.413 373 H CB 0.070 29.862 29.762 0.049 0.000 1.631 373 H HN 0.548 nan 8.280 nan 0.000 0.607 374 R N -0.584 119.925 120.500 0.015 0.000 2.892 374 R HA 0.323 4.663 4.340 0.000 0.000 0.265 374 R C 1.074 177.218 176.300 -0.261 0.000 1.025 374 R CA -0.935 55.100 56.100 -0.107 0.000 0.982 374 R CB 1.124 31.407 30.300 -0.028 0.000 1.185 374 R HN 0.731 nan 8.270 nan 0.000 0.484 375 S N 0.192 115.772 115.700 -0.200 0.000 2.383 375 S HA -0.066 4.404 4.470 0.000 0.000 0.229 375 S C 0.984 175.524 174.600 -0.101 0.000 1.030 375 S CA 1.714 59.816 58.200 -0.163 0.000 1.002 375 S CB -0.043 63.108 63.200 -0.082 0.000 0.829 375 S HN 0.703 nan 8.310 nan 0.000 0.467 376 G N 1.987 110.748 108.800 -0.064 0.000 2.603 376 G HA2 0.512 4.472 3.960 0.000 0.000 0.324 376 G HA3 0.512 4.472 3.960 0.000 0.000 0.324 376 G C -0.471 174.423 174.900 -0.011 0.000 1.178 376 G CA -0.405 44.678 45.100 -0.028 0.000 1.023 376 G HN 0.032 nan 8.290 nan 0.000 0.482 377 E N 0.480 120.686 120.200 0.011 0.000 2.405 377 E HA 0.696 5.046 4.350 0.000 0.000 0.249 377 E C 0.482 177.108 176.600 0.045 0.000 1.028 377 E CA -0.367 56.058 56.400 0.041 0.000 0.897 377 E CB 1.953 31.701 29.700 0.079 0.000 1.262 377 E HN 0.570 nan 8.360 nan 0.000 0.442 378 T N -2.857 111.730 114.554 0.055 0.000 2.716 378 T HA 0.228 4.578 4.350 0.000 0.000 0.286 378 T C 0.591 175.329 174.700 0.064 0.000 1.052 378 T CA -0.735 61.397 62.100 0.054 0.000 1.024 378 T CB 0.915 69.808 68.868 0.041 0.000 1.349 378 T HN 0.372 nan 8.240 nan 0.000 0.525 379 E N 0.185 120.423 120.200 0.062 0.000 2.526 379 E HA -0.030 4.320 4.350 0.000 0.000 0.198 379 E C -0.124 176.518 176.600 0.070 0.000 1.091 379 E CA 0.031 56.469 56.400 0.063 0.000 0.880 379 E CB -0.231 29.503 29.700 0.056 0.000 0.873 379 E HN 0.643 nan 8.360 nan 0.000 0.527 380 D N 2.100 122.548 120.400 0.079 0.000 2.308 380 D HA 0.016 4.656 4.640 0.000 0.000 0.251 380 D C 0.468 176.841 176.300 0.122 0.000 1.127 380 D CA 0.100 54.161 54.000 0.102 0.000 0.876 380 D CB 1.396 42.255 40.800 0.099 0.000 1.176 380 D HN 0.058 nan 8.370 nan 0.000 0.446 381 T N 1.252 115.881 114.554 0.125 0.000 3.186 381 T HA 0.019 4.370 4.350 0.000 0.000 0.257 381 T C 1.701 176.469 174.700 0.113 0.000 1.029 381 T CA -0.539 61.623 62.100 0.103 0.000 0.916 381 T CB -0.511 68.395 68.868 0.064 0.000 1.041 381 T HN 0.338 nan 8.240 nan 0.000 0.562 382 F N 3.489 123.469 119.950 0.050 0.000 2.063 382 F HA -0.205 4.322 4.527 0.000 0.000 0.298 382 F C 1.787 177.619 175.800 0.053 0.000 1.105 382 F CA 2.156 60.188 58.000 0.053 0.000 1.215 382 F CB -0.388 38.641 39.000 0.049 0.000 0.972 382 F HN 0.387 nan 8.300 nan 0.000 0.483 383 I N -1.192 119.476 120.570 0.164 0.000 3.010 383 I HA -0.064 4.106 4.170 0.000 0.000 0.271 383 I C 2.059 178.150 176.117 -0.043 0.000 1.293 383 I CA 1.243 62.580 61.300 0.063 0.000 1.452 383 I CB -1.085 36.999 38.000 0.139 0.000 1.082 383 I HN 0.149 nan 8.210 nan 0.000 0.484 384 A N 1.614 124.395 122.820 -0.065 0.000 1.898 384 A HA -0.114 4.206 4.320 0.000 0.000 0.214 384 A C 1.773 179.286 177.584 -0.119 0.000 1.183 384 A CA 1.731 53.718 52.037 -0.084 0.000 0.622 384 A CB -0.695 18.268 19.000 -0.063 0.000 0.824 384 A HN 0.471 nan 8.150 nan 0.000 0.444 385 D N -0.553 119.752 120.400 -0.160 0.000 2.178 385 D HA -0.088 4.552 4.640 0.000 0.000 0.202 385 D C 1.718 177.926 176.300 -0.153 0.000 0.974 385 D CA 0.820 54.751 54.000 -0.116 0.000 0.841 385 D CB -0.070 40.641 40.800 -0.147 0.000 0.953 385 D HN 0.310 nan 8.370 nan 0.000 0.478 386 L N 0.282 121.341 121.223 -0.274 0.000 2.072 386 L HA -0.024 4.316 4.340 0.000 0.000 0.205 386 L C 2.046 178.902 176.870 -0.024 0.000 1.079 386 L CA 1.185 55.934 54.840 -0.152 0.000 0.752 386 L CB -0.467 41.522 42.059 -0.117 0.000 0.906 386 L HN 0.009 nan 8.230 nan 0.000 0.436 387 V N -1.377 118.524 119.914 -0.022 0.000 2.667 387 V HA -0.158 3.962 4.120 0.000 0.000 0.252 387 V C 2.223 178.327 176.094 0.018 0.000 1.065 387 V CA 1.538 63.851 62.300 0.021 0.000 1.083 387 V CB 0.094 31.927 31.823 0.016 0.000 0.692 387 V HN 0.307 nan 8.190 nan 0.000 0.468 388 V N 0.629 120.528 119.914 -0.025 0.000 2.273 388 V HA 0.008 4.128 4.120 0.000 0.000 0.242 388 V C 2.756 178.901 176.094 0.085 0.000 1.035 388 V CA 1.941 64.220 62.300 -0.035 0.000 1.013 388 V CB -1.579 30.113 31.823 -0.217 0.000 0.652 388 V HN 0.546 nan 8.190 nan 0.000 0.452 389 G N 0.034 108.903 108.800 0.115 0.000 2.446 389 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 389 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 389 G C 1.581 176.562 174.900 0.135 0.000 1.168 389 G CA 0.909 46.111 45.100 0.169 0.000 0.771 389 G HN 0.443 nan 8.290 nan 0.000 0.551 390 L N -0.769 120.530 121.223 0.126 0.000 2.362 390 L HA 0.110 4.450 4.340 0.000 0.000 0.219 390 L C 1.672 178.624 176.870 0.136 0.000 1.134 390 L CA 0.453 55.400 54.840 0.178 0.000 0.807 390 L CB -0.124 42.075 42.059 0.232 0.000 0.927 390 L HN 0.296 nan 8.230 nan 0.000 0.447 391 R N 0.214 120.769 120.500 0.092 0.000 3.336 391 R HA -0.213 4.127 4.340 0.000 0.000 0.260 391 R C 1.299 177.612 176.300 0.022 0.000 1.032 391 R CA 0.620 56.738 56.100 0.030 0.000 0.693 391 R CB -1.394 28.869 30.300 -0.060 0.000 1.134 391 R HN 0.500 nan 8.270 nan 0.000 0.433 392 T N -3.950 110.683 114.554 0.131 0.000 2.978 392 T HA 0.192 4.542 4.350 0.000 0.000 0.262 392 T C 1.560 176.342 174.700 0.136 0.000 1.063 392 T CA 1.255 63.486 62.100 0.217 0.000 1.140 392 T CB 0.427 69.474 68.868 0.299 0.000 0.886 392 T HN 1.005 nan 8.240 nan 0.000 0.470 393 G N 1.286 110.145 108.800 0.100 0.000 2.175 393 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 393 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 393 G C -0.137 174.858 174.900 0.159 0.000 0.982 393 G CA 0.201 45.359 45.100 0.097 0.000 0.641 393 G HN 1.080 nan 8.290 nan 0.000 0.527 394 Q N -1.148 118.745 119.800 0.155 0.000 2.479 394 Q HA 0.784 5.124 4.340 0.000 0.000 0.276 394 Q C -1.247 174.820 176.000 0.111 0.000 0.989 394 Q CA -1.106 54.807 55.803 0.183 0.000 0.864 394 Q CB 2.267 31.123 28.738 0.196 0.000 1.444 394 Q HN 0.767 nan 8.270 nan 0.000 0.388 395 I N 0.807 121.457 120.570 0.133 0.000 2.752 395 I HA 0.473 4.643 4.170 0.000 0.000 0.295 395 I C -1.882 174.266 176.117 0.052 0.000 1.219 395 I CA -0.714 60.625 61.300 0.065 0.000 1.030 395 I CB 2.395 40.435 38.000 0.067 0.000 1.259 395 I HN 0.760 nan 8.210 nan 0.000 0.423 396 K N 4.706 125.078 120.400 -0.046 0.000 2.404 396 K HA 0.338 4.658 4.320 0.000 0.000 0.257 396 K C -0.560 175.813 176.600 -0.379 0.000 1.026 396 K CA -0.242 55.971 56.287 -0.125 0.000 0.951 396 K CB 1.199 33.635 32.500 -0.106 0.000 1.203 396 K HN 0.633 nan 8.250 nan 0.000 0.446 397 T N 2.582 116.930 114.554 -0.343 0.000 3.331 397 T HA 0.357 4.707 4.350 0.000 0.000 0.282 397 T C 0.194 174.686 174.700 -0.347 0.000 1.010 397 T CA 0.447 62.286 62.100 -0.435 0.000 0.928 397 T CB -0.231 68.570 68.868 -0.112 0.000 1.154 397 T HN 0.974 nan 8.240 nan 0.000 0.516 398 G N 1.133 109.724 108.800 -0.348 0.000 2.660 398 G HA2 0.254 4.214 3.960 0.000 0.000 0.247 398 G HA3 0.254 4.214 3.960 0.000 0.000 0.247 398 G C 0.018 174.914 174.900 -0.007 0.000 1.328 398 G CA -0.482 44.668 45.100 0.083 0.000 0.884 398 G HN 0.868 nan 8.290 nan 0.000 0.531 399 A N 0.278 123.082 122.820 -0.026 0.000 2.280 399 A HA 0.783 5.103 4.320 0.000 0.000 0.268 399 A C -1.232 176.184 177.584 -0.280 0.000 1.111 399 A CA -0.259 51.661 52.037 -0.193 0.000 0.814 399 A CB 0.345 19.177 19.000 -0.279 0.000 1.093 399 A HN 0.864 nan 8.150 nan 0.000 0.498 400 P HA 0.372 nan 4.420 nan 0.000 0.228 400 P C -0.660 176.411 177.300 -0.382 0.000 1.748 400 P CA 0.763 63.626 63.100 -0.396 0.000 0.909 400 P CB -0.392 31.057 31.700 -0.418 0.000 1.882 401 A N 0.612 123.285 122.820 -0.244 0.000 2.594 401 A HA 0.715 5.035 4.320 0.000 0.000 0.296 401 A C -0.832 176.745 177.584 -0.012 0.000 1.061 401 A CA -0.681 51.305 52.037 -0.086 0.000 0.689 401 A CB 1.249 20.239 19.000 -0.016 0.000 1.280 401 A HN 0.128 nan 8.150 nan 0.000 0.406 402 R N 0.615 121.132 120.500 0.027 0.000 1.144 402 R HA -0.092 4.248 4.340 0.000 0.000 0.425 402 R C 0.284 176.607 176.300 0.039 0.000 1.320 402 R CA 0.555 56.679 56.100 0.041 0.000 0.888 402 R CB -1.253 29.073 30.300 0.044 0.000 2.911 402 R HN 0.888 nan 8.270 nan 0.000 0.510 403 S N 1.666 117.391 115.700 0.042 0.000 2.584 403 S HA -0.115 4.355 4.470 0.000 0.000 0.240 403 S C 1.633 176.264 174.600 0.051 0.000 0.975 403 S CA 1.206 59.432 58.200 0.043 0.000 0.949 403 S CB -0.063 63.163 63.200 0.043 0.000 0.761 403 S HN 0.598 nan 8.310 nan 0.000 0.536 404 E N 0.630 120.864 120.200 0.057 0.000 2.435 404 E HA -0.008 4.342 4.350 0.000 0.000 0.195 404 E C 1.434 178.083 176.600 0.082 0.000 1.029 404 E CA 0.233 56.674 56.400 0.068 0.000 0.865 404 E CB 0.045 29.785 29.700 0.067 0.000 0.833 404 E HN 0.248 nan 8.360 nan 0.000 0.510 405 R N 1.062 121.606 120.500 0.075 0.000 2.041 405 R HA 0.218 4.558 4.340 0.000 0.000 0.221 405 R C 2.690 179.020 176.300 0.050 0.000 1.196 405 R CA 0.579 56.721 56.100 0.070 0.000 0.969 405 R CB -1.259 29.068 30.300 0.044 0.000 0.858 405 R HN 0.185 nan 8.270 nan 0.000 0.444 406 L N 1.302 122.546 121.223 0.036 0.000 2.261 406 L HA -0.087 4.253 4.340 0.000 0.000 0.216 406 L C 2.396 179.297 176.870 0.051 0.000 1.114 406 L CA 1.151 56.013 54.840 0.037 0.000 0.777 406 L CB -0.592 41.484 42.059 0.028 0.000 0.910 406 L HN 0.191 nan 8.230 nan 0.000 0.440 407 A N -0.034 122.818 122.820 0.054 0.000 1.972 407 A HA -0.213 4.107 4.320 0.000 0.000 0.219 407 A C 2.270 179.888 177.584 0.057 0.000 1.169 407 A CA 1.684 53.755 52.037 0.056 0.000 0.635 407 A CB -0.228 18.808 19.000 0.059 0.000 0.810 407 A HN 0.241 nan 8.150 nan 0.000 0.446 408 K N -0.334 120.102 120.400 0.060 0.000 2.186 408 K HA 0.236 4.556 4.320 0.000 0.000 0.202 408 K C 1.693 178.329 176.600 0.060 0.000 1.052 408 K CA 0.509 56.826 56.287 0.050 0.000 0.965 408 K CB -0.295 32.235 32.500 0.050 0.000 0.746 408 K HN 0.479 nan 8.250 nan 0.000 0.457 409 L N 0.804 122.087 121.223 0.101 0.000 1.994 409 L HA -0.200 4.140 4.340 0.000 0.000 0.208 409 L C 1.654 178.637 176.870 0.189 0.000 1.071 409 L CA 1.106 56.068 54.840 0.204 0.000 0.745 409 L CB -0.598 41.557 42.059 0.160 0.000 0.892 409 L HN 0.210 nan 8.230 nan 0.000 0.431 410 N N -0.023 118.746 118.700 0.114 0.000 2.137 410 N HA -0.259 4.481 4.740 0.000 0.000 0.190 410 N C 1.875 177.422 175.510 0.061 0.000 1.017 410 N CA 1.287 54.391 53.050 0.088 0.000 0.859 410 N CB -0.299 38.226 38.487 0.062 0.000 1.002 410 N HN 0.295 nan 8.380 nan 0.000 0.428 411 Q N 0.548 120.369 119.800 0.034 0.000 2.172 411 Q HA 0.134 4.474 4.340 0.000 0.000 0.200 411 Q C 1.929 177.893 176.000 -0.060 0.000 0.964 411 Q CA 0.865 56.669 55.803 0.001 0.000 0.855 411 Q CB -0.192 28.547 28.738 0.001 0.000 0.918 411 Q HN 0.385 nan 8.270 nan 0.000 0.444 412 L N -0.446 120.702 121.223 -0.125 0.000 2.217 412 L HA -0.092 4.248 4.340 0.000 0.000 0.211 412 L C 2.098 178.815 176.870 -0.255 0.000 1.107 412 L CA 0.457 55.063 54.840 -0.391 0.000 0.783 412 L CB -0.301 41.267 42.059 -0.820 0.000 0.919 412 L HN 0.272 nan 8.230 nan 0.000 0.442 413 L N -0.483 120.758 121.223 0.030 0.000 1.976 413 L HA -0.211 4.130 4.340 0.000 0.000 0.209 413 L C 2.863 179.754 176.870 0.036 0.000 1.071 413 L CA 1.452 56.372 54.840 0.134 0.000 0.746 413 L CB -0.413 41.733 42.059 0.145 0.000 0.890 413 L HN 0.198 nan 8.230 nan 0.000 0.432 414 R N -0.114 120.396 120.500 0.017 0.000 2.091 414 R HA -0.147 4.193 4.340 0.000 0.000 0.238 414 R C 2.223 178.515 176.300 -0.014 0.000 1.136 414 R CA 1.334 57.441 56.100 0.010 0.000 0.959 414 R CB -0.395 29.918 30.300 0.021 0.000 0.856 414 R HN 0.362 nan 8.270 nan 0.000 0.437 415 I N 0.576 121.107 120.570 -0.065 0.000 2.315 415 I HA -0.236 3.934 4.170 0.000 0.000 0.248 415 I C 2.621 178.631 176.117 -0.178 0.000 1.117 415 I CA 1.166 62.383 61.300 -0.140 0.000 1.404 415 I CB -0.228 37.599 38.000 -0.287 0.000 1.071 415 I HN 0.294 nan 8.210 nan 0.000 0.419 416 E N 1.325 121.442 120.200 -0.137 0.000 2.047 416 E HA -0.306 4.044 4.350 0.000 0.000 0.191 416 E C 2.117 178.697 176.600 -0.033 0.000 0.987 416 E CA 1.569 57.920 56.400 -0.081 0.000 0.799 416 E CB -0.060 29.640 29.700 0.000 0.000 0.752 416 E HN 0.508 nan 8.360 nan 0.000 0.449 417 E N 0.571 120.765 120.200 -0.010 0.000 2.150 417 E HA -0.268 4.082 4.350 0.000 0.000 0.193 417 E C 2.062 178.664 176.600 0.004 0.000 0.985 417 E CA 1.325 57.729 56.400 0.006 0.000 0.814 417 E CB -0.131 29.578 29.700 0.015 0.000 0.752 417 E HN 0.384 nan 8.360 nan 0.000 0.466 418 E N 0.650 120.848 120.200 -0.004 0.000 2.072 418 E HA -0.166 4.184 4.350 0.000 0.000 0.191 418 E C 2.130 178.737 176.600 0.011 0.000 0.985 418 E CA 0.884 57.292 56.400 0.015 0.000 0.801 418 E CB -0.100 29.625 29.700 0.042 0.000 0.750 418 E HN 0.385 nan 8.360 nan 0.000 0.452 419 L N 0.641 121.846 121.223 -0.028 0.000 2.551 419 L HA 0.036 4.376 4.340 0.000 0.000 0.228 419 L C 1.596 178.481 176.870 0.025 0.000 1.153 419 L CA 0.298 55.128 54.840 -0.016 0.000 0.851 419 L CB -0.831 41.159 42.059 -0.114 0.000 0.959 419 L HN 0.429 nan 8.230 nan 0.000 0.451 420 G N 0.917 109.729 108.800 0.020 0.000 2.661 420 G HA2 -0.462 3.498 3.960 0.000 0.000 0.327 420 G HA3 -0.462 3.498 3.960 0.000 0.000 0.327 420 G C 0.542 175.464 174.900 0.038 0.000 1.320 420 G CA 0.809 45.927 45.100 0.029 0.000 0.997 420 G HN 0.320 nan 8.290 nan 0.000 0.543 421 D N 1.069 121.493 120.400 0.041 0.000 2.309 421 D HA -0.028 4.612 4.640 0.000 0.000 0.212 421 D C 2.066 178.401 176.300 0.059 0.000 0.968 421 D CA 0.896 54.923 54.000 0.045 0.000 0.882 421 D CB -0.149 40.674 40.800 0.038 0.000 0.918 421 D HN 0.333 nan 8.370 nan 0.000 0.503 422 N N 0.056 118.802 118.700 0.076 0.000 2.501 422 N HA 0.068 4.808 4.740 0.000 0.000 0.195 422 N C -0.316 175.281 175.510 0.145 0.000 1.213 422 N CA 0.161 53.281 53.050 0.116 0.000 0.864 422 N CB 0.400 38.988 38.487 0.169 0.000 0.999 422 N HN 0.052 nan 8.380 nan 0.000 0.454 423 A N 0.314 123.194 122.820 0.101 0.000 2.371 423 A HA 0.595 4.915 4.320 0.000 0.000 0.311 423 A C -0.068 177.577 177.584 0.101 0.000 1.068 423 A CA -0.680 51.419 52.037 0.103 0.000 0.744 423 A CB 1.524 20.553 19.000 0.049 0.000 1.239 423 A HN -0.024 nan 8.150 nan 0.000 0.435 424 V N -0.055 119.926 119.914 0.112 0.000 2.815 424 V HA 0.864 4.984 4.120 0.000 0.000 0.314 424 V C -0.600 175.616 176.094 0.203 0.000 1.064 424 V CA -0.934 61.445 62.300 0.131 0.000 0.952 424 V CB 1.505 33.379 31.823 0.085 0.000 1.020 424 V HN 0.953 nan 8.190 nan 0.000 0.439 425 F N 3.773 123.764 119.950 0.069 0.000 2.404 425 F HA 0.751 5.278 4.527 0.000 0.000 0.345 425 F C 1.216 177.078 175.800 0.104 0.000 1.110 425 F CA -0.254 57.805 58.000 0.098 0.000 1.130 425 F CB 1.555 40.618 39.000 0.106 0.000 1.129 425 F HN 0.890 nan 8.300 nan 0.000 0.500 426 A N 5.034 127.596 122.820 -0.429 0.000 1.917 426 A HA 0.148 4.468 4.320 0.000 0.000 0.219 426 A C 2.083 179.471 177.584 -0.327 0.000 1.182 426 A CA 1.878 53.736 52.037 -0.298 0.000 0.633 426 A CB -1.595 17.307 19.000 -0.162 0.000 0.819 426 A HN 1.812 nan 8.150 nan 0.000 0.448 427 G N -0.986 107.354 108.800 -0.766 0.000 2.602 427 G HA2 -0.366 3.594 3.960 0.000 0.000 0.310 427 G HA3 -0.366 3.594 3.960 0.000 0.000 0.310 427 G C 0.607 175.534 174.900 0.046 0.000 1.183 427 G CA 0.565 45.518 45.100 -0.245 0.000 0.979 427 G HN 0.468 nan 8.290 nan 0.000 0.545 428 E N 1.907 122.164 120.200 0.094 0.000 2.474 428 E HA 0.067 4.417 4.350 0.000 0.000 0.194 428 E C 1.263 177.836 176.600 -0.045 0.000 1.041 428 E CA 0.238 56.710 56.400 0.120 0.000 0.874 428 E CB -0.033 29.709 29.700 0.070 0.000 0.914 428 E HN 0.559 nan 8.360 nan 0.000 0.498 429 N N 1.225 119.899 118.700 -0.045 0.000 2.320 429 N HA 0.030 4.770 4.740 0.000 0.000 0.237 429 N C 1.187 176.638 175.510 -0.099 0.000 1.129 429 N CA -0.123 52.870 53.050 -0.095 0.000 0.854 429 N CB -0.097 38.371 38.487 -0.031 0.000 1.083 429 N HN 0.153 nan 8.380 nan 0.000 0.504 430 F N 1.231 121.192 119.950 0.019 0.000 2.065 430 F HA -0.228 4.299 4.527 0.000 0.000 0.298 430 F C 2.378 178.226 175.800 0.080 0.000 1.112 430 F CA 1.294 59.317 58.000 0.039 0.000 1.212 430 F CB -1.052 38.005 39.000 0.096 0.000 0.975 430 F HN 0.076 nan 8.300 nan 0.000 0.476 431 H N 0.175 118.914 119.070 -0.552 0.000 2.260 431 H HA -0.242 4.314 4.556 0.000 0.000 0.288 431 H C 0.408 175.621 175.328 -0.191 0.000 1.094 431 H CA 2.535 58.361 56.048 -0.370 0.000 1.197 431 H CB -0.857 28.562 29.762 -0.571 0.000 1.346 431 H HN 0.591 nan 8.280 nan 0.000 0.486 432 H N -0.895 118.091 119.070 -0.140 0.000 2.375 432 H HA 0.279 4.835 4.556 0.000 0.000 0.230 432 H C 1.390 176.659 175.328 -0.098 0.000 1.511 432 H CA 0.183 56.146 56.048 -0.141 0.000 1.215 432 H CB 0.671 30.377 29.762 -0.092 0.000 1.580 432 H HN 0.508 nan 8.280 nan 0.000 0.537 433 G N 0.605 109.420 108.800 0.025 0.000 2.470 433 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 433 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 433 G C 1.518 176.374 174.900 -0.073 0.000 1.121 433 G CA 0.905 46.003 45.100 -0.003 0.000 0.766 433 G HN 0.601 nan 8.290 nan 0.000 0.553 434 D N 0.891 121.193 120.400 -0.165 0.000 2.224 434 D HA -0.071 4.569 4.640 0.000 0.000 0.205 434 D C 1.841 177.989 176.300 -0.253 0.000 0.965 434 D CA 0.712 54.501 54.000 -0.352 0.000 0.852 434 D CB -0.277 39.972 40.800 -0.918 0.000 0.947 434 D HN 0.290 nan 8.370 nan 0.000 0.494 435 K N -0.538 119.761 120.400 -0.168 0.000 2.426 435 K HA 0.110 4.430 4.320 0.000 0.000 0.193 435 K C 0.776 177.315 176.600 -0.101 0.000 1.028 435 K CA -0.587 55.614 56.287 -0.144 0.000 1.047 435 K CB 0.335 32.729 32.500 -0.176 0.000 0.821 435 K HN 0.028 nan 8.250 nan 0.000 0.513 436 L N 0.000 121.176 121.223 -0.078 0.000 2.949 436 L HA 0.000 4.340 4.340 0.000 0.000 0.249 436 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 436 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502