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 1ije_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKSHINVVVI GHVDSGKSTT TGHLIYKCGG IDKRTIEKFE KEAAELGKGS DATA SEQUENCE FKYAWVLDKL KAERERGITI DIALWKFETP KYQVTVIDAP GHRDFIKNMI DATA SEQUENCE TGTSQADCAI LIIAGGVGEF EAGISKDGQT REHALLAFTL GVRQLIVAVN DATA SEQUENCE KMDSVKWDES RFQEIVKETS NFIKKVGYNP KTVPFVPISG WNGDNMIEAT DATA SEQUENCE TNAPWYKGWE KETKAGVVKG KTLLEAIDAI EQPSRPTDKP LRLPLQDVYK DATA SEQUENCE IGGIGTVPVG RVETGVIKPG MVVTFAPAGV TTEVKSVEMH HEQLEQGVPG DATA SEQUENCE DNVGFNVKNV SVKEIRRGNV CGDAKNDPPK GCASFNATVI VLNHPGQISA DATA SEQUENCE GYSPVLDCHT AHIACRFDEL LEKNDRRSGK KLEDHPKFLK SGDAALVKFV DATA SEQUENCE PSKPMCVEAF SEYPPLGRFA VRDMRQTVAV GVIKSVDK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.009 0.000 1.382 4 E CA 0.000 56.402 56.400 0.003 0.000 0.976 4 E CB 0.000 29.709 29.700 0.014 0.000 0.812 5 K N 1.135 121.531 120.400 -0.008 0.000 2.318 5 K HA 0.602 4.923 4.320 0.002 0.000 0.249 5 K C -1.092 175.523 176.600 0.025 0.000 0.942 5 K CA -0.603 55.670 56.287 -0.023 0.000 0.808 5 K CB 2.162 34.622 32.500 -0.068 0.000 1.189 5 K HN 0.386 nan 8.250 nan 0.000 0.428 6 S N 1.056 116.819 115.700 0.104 0.000 2.632 6 S HA 0.306 4.777 4.470 0.002 0.000 0.271 6 S C -0.637 174.072 174.600 0.182 0.000 1.260 6 S CA -0.712 57.620 58.200 0.220 0.000 1.010 6 S CB 0.315 63.705 63.200 0.316 0.000 0.965 6 S HN 0.413 nan 8.310 nan 0.000 0.534 7 H N 1.551 120.668 119.070 0.078 0.000 2.467 7 H HA 0.551 5.109 4.556 0.003 0.000 0.326 7 H C -0.187 175.071 175.328 -0.118 0.000 1.094 7 H CA -0.382 55.659 56.048 -0.011 0.000 1.253 7 H CB 0.975 30.725 29.762 -0.019 0.000 1.439 7 H HN 0.521 nan 8.280 nan 0.000 0.479 8 I N 0.241 120.733 120.570 -0.130 0.000 2.865 8 I HA 0.433 4.605 4.170 0.002 0.000 0.302 8 I C -0.928 175.098 176.117 -0.151 0.000 1.140 8 I CA -1.156 60.006 61.300 -0.230 0.000 1.021 8 I CB 2.546 40.228 38.000 -0.530 0.000 1.233 8 I HN 0.311 nan 8.210 nan 0.000 0.427 9 N N 3.285 121.922 118.700 -0.104 0.000 2.405 9 N HA 0.655 5.397 4.740 0.002 0.000 0.299 9 N C -1.135 174.348 175.510 -0.045 0.000 1.075 9 N CA -0.447 52.570 53.050 -0.055 0.000 0.884 9 N CB 2.879 41.355 38.487 -0.018 0.000 1.194 9 N HN 0.438 nan 8.380 nan 0.000 0.491 10 V N 1.236 121.145 119.914 -0.009 0.000 2.709 10 V HA 0.404 4.526 4.120 0.002 0.000 0.308 10 V C -0.481 175.656 176.094 0.071 0.000 1.062 10 V CA -0.870 61.447 62.300 0.029 0.000 0.901 10 V CB 2.480 34.335 31.823 0.054 0.000 1.003 10 V HN 0.355 nan 8.190 nan 0.000 0.425 11 V N 5.827 125.785 119.914 0.072 0.000 2.487 11 V HA 0.626 4.747 4.120 0.002 0.000 0.298 11 V C -0.676 175.470 176.094 0.086 0.000 1.028 11 V CA -0.282 62.070 62.300 0.087 0.000 0.860 11 V CB 2.096 33.976 31.823 0.096 0.000 0.991 11 V HN 0.651 nan 8.190 nan 0.000 0.427 12 V N 8.447 128.417 119.914 0.092 0.000 2.370 12 V HA 0.520 4.641 4.120 0.002 0.000 0.279 12 V C 0.160 176.317 176.094 0.105 0.000 1.029 12 V CA -0.354 62.003 62.300 0.095 0.000 0.870 12 V CB 1.123 33.010 31.823 0.106 0.000 0.984 12 V HN 0.818 nan 8.190 nan 0.000 0.451 13 I N 1.890 122.536 120.570 0.128 0.000 2.910 13 I HA 1.118 5.290 4.170 0.002 0.000 0.310 13 I C 0.181 176.399 176.117 0.168 0.000 1.043 13 I CA -0.644 60.772 61.300 0.193 0.000 1.053 13 I CB 2.472 40.630 38.000 0.263 0.000 1.242 13 I HN 0.756 nan 8.210 nan 0.000 0.452 14 G N 1.271 110.181 108.800 0.183 0.000 2.328 14 G HA2 0.112 4.073 3.960 0.002 0.000 0.299 14 G HA3 0.112 4.073 3.960 0.002 0.000 0.299 14 G C -1.872 173.110 174.900 0.137 0.000 1.435 14 G CA -0.839 44.350 45.100 0.148 0.000 0.865 14 G HN 1.042 nan 8.290 nan 0.000 0.601 15 H N 0.290 119.373 119.070 0.022 0.000 2.790 15 H HA 0.211 4.768 4.556 0.002 0.000 0.358 15 H C 2.177 177.515 175.328 0.016 0.000 1.103 15 H CA 0.756 56.803 56.048 -0.002 0.000 1.426 15 H CB 1.720 31.458 29.762 -0.039 0.000 1.424 15 H HN 0.788 nan 8.280 nan 0.000 0.599 16 V N 1.319 120.971 119.914 -0.437 0.000 2.527 16 V HA -0.229 3.893 4.120 0.002 0.000 0.255 16 V C 0.943 177.033 176.094 -0.006 0.000 1.081 16 V CA 2.196 64.367 62.300 -0.215 0.000 1.092 16 V CB -0.203 31.446 31.823 -0.291 0.000 0.673 16 V HN 0.657 nan 8.190 nan 0.000 0.470 17 D N 0.534 121.057 120.400 0.205 0.000 2.349 17 D HA 0.085 4.727 4.640 0.002 0.000 0.214 17 D C 2.301 178.698 176.300 0.161 0.000 1.063 17 D CA 1.047 55.166 54.000 0.199 0.000 0.847 17 D CB 0.569 41.504 40.800 0.225 0.000 0.933 17 D HN 0.746 nan 8.370 nan 0.000 0.513 18 S N 0.171 115.974 115.700 0.173 0.000 2.399 18 S HA -0.010 4.462 4.470 0.002 0.000 0.231 18 S C 1.854 176.515 174.600 0.101 0.000 1.022 18 S CA 1.113 59.387 58.200 0.124 0.000 0.983 18 S CB -0.277 62.999 63.200 0.127 0.000 0.803 18 S HN 0.287 nan 8.310 nan 0.000 0.480 19 G N 2.097 110.959 108.800 0.104 0.000 2.142 19 G HA2 -0.290 3.672 3.960 0.002 0.000 0.225 19 G HA3 -0.290 3.672 3.960 0.002 0.000 0.225 19 G C 0.550 175.516 174.900 0.109 0.000 1.015 19 G CA 0.419 45.587 45.100 0.113 0.000 0.716 19 G HN 0.805 nan 8.290 nan 0.000 0.508 20 K N -0.461 119.999 120.400 0.099 0.000 2.365 20 K HA 0.151 4.473 4.320 0.002 0.000 0.199 20 K C 2.076 178.736 176.600 0.100 0.000 1.045 20 K CA 1.564 57.908 56.287 0.095 0.000 0.962 20 K CB -0.105 32.452 32.500 0.095 0.000 0.759 20 K HN 0.234 nan 8.250 nan 0.000 0.469 21 S N 0.948 116.710 115.700 0.105 0.000 2.377 21 S HA -0.057 4.415 4.470 0.002 0.000 0.223 21 S C 1.814 176.474 174.600 0.101 0.000 1.030 21 S CA 1.369 59.636 58.200 0.113 0.000 0.970 21 S CB -0.166 63.099 63.200 0.109 0.000 0.830 21 S HN 0.413 nan 8.310 nan 0.000 0.473 22 T N 2.136 116.758 114.554 0.112 0.000 2.777 22 T HA -0.079 4.272 4.350 0.002 0.000 0.266 22 T C 2.034 176.800 174.700 0.109 0.000 1.040 22 T CA 1.649 63.819 62.100 0.117 0.000 1.141 22 T CB -0.580 68.399 68.868 0.184 0.000 0.868 22 T HN 0.401 nan 8.240 nan 0.000 0.444 23 T N 1.774 116.383 114.554 0.092 0.000 2.674 23 T HA -0.106 4.246 4.350 0.002 0.000 0.265 23 T C 2.288 177.009 174.700 0.035 0.000 1.039 23 T CA 1.698 63.829 62.100 0.052 0.000 1.150 23 T CB -0.695 68.199 68.868 0.043 0.000 0.864 23 T HN 0.388 nan 8.240 nan 0.000 0.427 24 T N 1.072 115.656 114.554 0.051 0.000 2.867 24 T HA -0.009 4.342 4.350 0.002 0.000 0.268 24 T C 2.226 176.919 174.700 -0.012 0.000 1.057 24 T CA 1.167 63.289 62.100 0.036 0.000 1.136 24 T CB -0.720 68.225 68.868 0.130 0.000 0.874 24 T HN 0.511 nan 8.240 nan 0.000 0.466 25 G N 0.651 109.457 108.800 0.010 0.000 2.422 25 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 25 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 25 G C 1.403 176.298 174.900 -0.008 0.000 1.140 25 G CA 0.512 45.581 45.100 -0.052 0.000 0.775 25 G HN 0.509 nan 8.290 nan 0.000 0.545 26 H N 0.678 119.705 119.070 -0.072 0.000 2.357 26 H HA 0.095 4.653 4.556 0.002 0.000 0.301 26 H C 2.536 177.743 175.328 -0.202 0.000 1.082 26 H CA 1.113 57.099 56.048 -0.103 0.000 1.342 26 H CB -0.077 29.637 29.762 -0.081 0.000 1.389 26 H HN 0.292 nan 8.280 nan 0.000 0.511 27 L N 0.060 121.229 121.223 -0.090 0.000 2.056 27 L HA -0.157 4.184 4.340 0.002 0.000 0.207 27 L C 2.819 179.428 176.870 -0.435 0.000 1.078 27 L CA 0.975 55.586 54.840 -0.383 0.000 0.749 27 L CB -0.328 41.252 42.059 -0.798 0.000 0.901 27 L HN 0.200 nan 8.230 nan 0.000 0.433 28 I N -1.572 118.808 120.570 -0.317 0.000 2.252 28 I HA -0.317 3.855 4.170 0.002 0.000 0.245 28 I C 2.579 178.653 176.117 -0.073 0.000 1.102 28 I CA 1.078 62.295 61.300 -0.138 0.000 1.385 28 I CB -0.400 37.502 38.000 -0.164 0.000 1.064 28 I HN 0.218 nan 8.210 nan 0.000 0.414 29 Y N 2.497 122.631 120.300 -0.277 0.000 2.089 29 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 29 Y C 2.296 178.009 175.900 -0.313 0.000 1.139 29 Y CA 1.577 59.498 58.100 -0.299 0.000 1.123 29 Y CB -0.312 37.924 38.460 -0.374 0.000 0.980 29 Y HN 0.006 nan 8.280 nan 0.000 0.493 30 K N -1.138 119.093 120.400 -0.282 0.000 2.418 30 K HA 0.075 4.396 4.320 0.002 0.000 0.195 30 K C 1.442 177.966 176.600 -0.128 0.000 1.035 30 K CA 0.850 56.929 56.287 -0.347 0.000 1.003 30 K CB -0.531 31.644 32.500 -0.542 0.000 0.793 30 K HN 0.358 nan 8.250 nan 0.000 0.494 31 C N -0.345 118.922 119.300 -0.055 0.000 3.525 31 C HA 0.426 4.887 4.460 0.002 0.000 0.289 31 C C 1.084 176.163 174.990 0.147 0.000 1.496 31 C CA -0.600 58.457 59.018 0.065 0.000 1.804 31 C CB 0.186 28.008 27.740 0.137 0.000 2.708 31 C HN 0.404 nan 8.230 nan 0.000 0.642 32 G N -0.439 108.422 108.800 0.102 0.000 3.086 32 G HA2 0.587 4.548 3.960 0.002 0.000 0.282 32 G HA3 0.587 4.548 3.960 0.002 0.000 0.282 32 G C -0.839 174.090 174.900 0.049 0.000 1.343 32 G CA 0.039 45.208 45.100 0.115 0.000 0.895 32 G HN 0.281 nan 8.290 nan 0.000 0.557 33 G N 0.248 109.069 108.800 0.035 0.000 4.332 33 G HA2 0.478 4.440 3.960 0.002 0.000 0.321 33 G HA3 0.478 4.440 3.960 0.002 0.000 0.321 33 G C -0.713 174.176 174.900 -0.019 0.000 1.439 33 G CA -0.159 44.944 45.100 0.004 0.000 0.900 33 G HN 0.348 nan 8.290 nan 0.000 0.515 34 I N 0.795 121.318 120.570 -0.079 0.000 2.404 34 I HA 0.342 4.514 4.170 0.002 0.000 0.293 34 I C 0.025 176.049 176.117 -0.155 0.000 0.992 34 I CA -0.682 60.547 61.300 -0.118 0.000 1.149 34 I CB 1.529 39.371 38.000 -0.264 0.000 1.315 34 I HN 0.283 nan 8.210 nan 0.000 0.446 35 D N 4.359 124.704 120.400 -0.092 0.000 2.701 35 D HA -0.182 4.459 4.640 0.002 0.000 0.235 35 D C 1.323 177.551 176.300 -0.120 0.000 1.155 35 D CA 0.569 54.515 54.000 -0.090 0.000 0.649 35 D CB -0.073 40.665 40.800 -0.103 0.000 1.050 35 D HN 0.484 nan 8.370 nan 0.000 0.425 36 K N 0.001 120.341 120.400 -0.100 0.000 2.147 36 K HA -0.084 4.237 4.320 0.002 0.000 0.205 36 K C 1.965 178.506 176.600 -0.097 0.000 1.049 36 K CA 0.612 56.837 56.287 -0.104 0.000 0.936 36 K CB 0.099 32.563 32.500 -0.059 0.000 0.722 36 K HN 0.247 nan 8.250 nan 0.000 0.446 37 R N -0.049 120.401 120.500 -0.083 0.000 2.148 37 R HA -0.020 4.321 4.340 0.002 0.000 0.227 37 R C 2.089 178.304 176.300 -0.141 0.000 1.103 37 R CA 1.040 57.085 56.100 -0.092 0.000 0.983 37 R CB -1.011 29.246 30.300 -0.072 0.000 0.874 37 R HN 0.187 nan 8.270 nan 0.000 0.451 38 T N 1.759 116.226 114.554 -0.145 0.000 2.896 38 T HA 0.045 4.396 4.350 0.002 0.000 0.263 38 T C 1.914 176.499 174.700 -0.191 0.000 1.050 38 T CA 0.509 62.489 62.100 -0.199 0.000 1.140 38 T CB 0.028 68.840 68.868 -0.094 0.000 0.877 38 T HN -0.010 nan 8.240 nan 0.000 0.457 39 I N 1.677 122.156 120.570 -0.151 0.000 2.142 39 I HA -0.138 4.034 4.170 0.002 0.000 0.240 39 I C 2.435 178.482 176.117 -0.117 0.000 1.078 39 I CA 1.621 62.818 61.300 -0.173 0.000 1.343 39 I CB -1.125 36.670 38.000 -0.342 0.000 1.046 39 I HN 0.362 nan 8.210 nan 0.000 0.405 40 E N 0.665 120.797 120.200 -0.115 0.000 2.118 40 E HA -0.274 4.077 4.350 0.002 0.000 0.195 40 E C 2.212 178.739 176.600 -0.122 0.000 0.992 40 E CA 1.506 57.856 56.400 -0.083 0.000 0.804 40 E CB -0.140 29.521 29.700 -0.065 0.000 0.741 40 E HN 0.379 nan 8.360 nan 0.000 0.458 41 K N 0.221 120.490 120.400 -0.218 0.000 2.032 41 K HA -0.177 4.144 4.320 0.002 0.000 0.209 41 K C 1.677 178.112 176.600 -0.276 0.000 1.048 41 K CA 1.455 57.551 56.287 -0.318 0.000 0.927 41 K CB -0.125 32.047 32.500 -0.547 0.000 0.712 41 K HN 0.051 nan 8.250 nan 0.000 0.441 42 F N 1.733 121.641 119.950 -0.070 0.000 2.456 42 F HA 0.030 4.558 4.527 0.002 0.000 0.298 42 F C 2.014 177.783 175.800 -0.050 0.000 1.104 42 F CA 0.790 58.781 58.000 -0.016 0.000 1.435 42 F CB -0.161 38.798 39.000 -0.067 0.000 1.078 42 F HN 0.151 nan 8.300 nan 0.000 0.546 43 E N 0.161 120.313 120.200 -0.080 0.000 2.152 43 E HA -0.205 4.146 4.350 0.002 0.000 0.192 43 E C 2.082 178.497 176.600 -0.308 0.000 0.983 43 E CA 0.901 56.983 56.400 -0.530 0.000 0.818 43 E CB -0.101 29.370 29.700 -0.381 0.000 0.758 43 E HN 0.350 nan 8.360 nan 0.000 0.467 44 K N 1.437 121.776 120.400 -0.101 0.000 2.031 44 K HA -0.178 4.143 4.320 0.002 0.000 0.205 44 K C 2.151 178.752 176.600 0.003 0.000 1.049 44 K CA 1.222 57.488 56.287 -0.035 0.000 0.939 44 K CB 0.077 32.561 32.500 -0.028 0.000 0.717 44 K HN -0.024 nan 8.250 nan 0.000 0.438 45 E N 0.175 120.415 120.200 0.066 0.000 2.118 45 E HA -0.220 4.131 4.350 0.002 0.000 0.195 45 E C 1.677 178.336 176.600 0.100 0.000 0.992 45 E CA 1.082 57.571 56.400 0.149 0.000 0.804 45 E CB -0.179 29.717 29.700 0.327 0.000 0.741 45 E HN 0.439 nan 8.360 nan 0.000 0.458 46 A N 1.061 123.887 122.820 0.010 0.000 2.093 46 A HA -0.203 4.118 4.320 0.002 0.000 0.222 46 A C 2.311 179.771 177.584 -0.206 0.000 1.162 46 A CA 1.674 53.498 52.037 -0.354 0.000 0.655 46 A CB -0.755 17.964 19.000 -0.468 0.000 0.805 46 A HN 0.439 nan 8.150 nan 0.000 0.461 47 A N 0.752 123.534 122.820 -0.064 0.000 2.076 47 A HA -0.204 4.117 4.320 0.002 0.000 0.220 47 A C 1.933 179.492 177.584 -0.041 0.000 1.160 47 A CA 1.645 53.667 52.037 -0.024 0.000 0.653 47 A CB -0.576 18.428 19.000 0.007 0.000 0.801 47 A HN 0.861 nan 8.150 nan 0.000 0.455 48 E N 0.264 120.438 120.200 -0.043 0.000 2.150 48 E HA -0.151 4.200 4.350 0.002 0.000 0.193 48 E C 1.764 178.333 176.600 -0.052 0.000 0.985 48 E CA 1.089 57.476 56.400 -0.021 0.000 0.814 48 E CB -0.599 29.117 29.700 0.028 0.000 0.752 48 E HN 0.610 nan 8.360 nan 0.000 0.466 49 L N 0.552 121.693 121.223 -0.137 0.000 2.127 49 L HA -0.098 4.243 4.340 0.002 0.000 0.211 49 L C 1.815 178.630 176.870 -0.091 0.000 1.089 49 L CA 1.464 56.210 54.840 -0.157 0.000 0.757 49 L CB -0.422 41.428 42.059 -0.348 0.000 0.899 49 L HN 0.420 nan 8.230 nan 0.000 0.434 50 G N -1.697 107.056 108.800 -0.078 0.000 3.535 50 G HA2 0.153 4.115 3.960 0.002 0.000 0.169 50 G HA3 0.153 4.115 3.960 0.002 0.000 0.169 50 G C -0.154 174.726 174.900 -0.034 0.000 1.241 50 G CA -0.347 44.724 45.100 -0.048 0.000 1.334 50 G HN -0.153 nan 8.290 nan 0.000 0.717 51 K N 0.934 121.315 120.400 -0.031 0.000 2.618 51 K HA 0.436 4.757 4.320 0.002 0.000 0.207 51 K C 0.924 177.517 176.600 -0.011 0.000 1.058 51 K CA 0.463 56.739 56.287 -0.019 0.000 1.086 51 K CB 1.339 33.828 32.500 -0.018 0.000 0.827 51 K HN 1.114 nan 8.250 nan 0.000 0.481 52 G N 0.309 109.104 108.800 -0.008 0.000 2.428 52 G HA2 -0.208 3.753 3.960 0.002 0.000 0.199 52 G HA3 -0.208 3.753 3.960 0.002 0.000 0.199 52 G C 0.170 175.113 174.900 0.071 0.000 1.005 52 G CA -0.432 44.688 45.100 0.034 0.000 0.671 52 G HN 0.198 nan 8.290 nan 0.000 0.485 53 S N 1.078 116.767 115.700 -0.018 0.000 2.562 53 S HA 0.619 5.091 4.470 0.002 0.000 0.281 53 S C -0.330 174.246 174.600 -0.041 0.000 1.333 53 S CA 0.786 58.928 58.200 -0.096 0.000 1.052 53 S CB 0.288 63.411 63.200 -0.128 0.000 0.884 53 S HN 1.285 nan 8.310 nan 0.000 0.506 54 F N -0.196 119.644 119.950 -0.182 0.000 2.628 54 F HA 0.603 5.131 4.527 0.002 0.000 0.309 54 F C -0.886 174.794 175.800 -0.201 0.000 1.108 54 F CA -1.326 56.548 58.000 -0.210 0.000 0.971 54 F CB 0.976 39.875 39.000 -0.168 0.000 1.279 54 F HN 0.111 nan 8.300 nan 0.000 0.441 55 K N 2.630 123.061 120.400 0.052 0.000 2.205 55 K HA 0.158 4.480 4.320 0.002 0.000 0.279 55 K C 0.172 176.862 176.600 0.151 0.000 1.027 55 K CA -0.488 55.761 56.287 -0.064 0.000 0.932 55 K CB 0.982 33.463 32.500 -0.032 0.000 1.032 55 K HN 0.797 nan 8.250 nan 0.000 0.466 56 Y N 0.915 121.244 120.300 0.050 0.000 2.256 56 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 56 Y C 2.191 178.125 175.900 0.057 0.000 1.155 56 Y CA 1.343 59.498 58.100 0.092 0.000 1.203 56 Y CB -0.783 37.485 38.460 -0.319 0.000 0.980 56 Y HN 0.752 nan 8.280 nan 0.000 0.530 57 A N -1.279 121.477 122.820 -0.107 0.000 2.015 57 A HA -0.199 4.122 4.320 0.002 0.000 0.219 57 A C 2.059 179.435 177.584 -0.347 0.000 1.163 57 A CA 1.171 52.908 52.037 -0.499 0.000 0.646 57 A CB -1.186 16.828 19.000 -1.642 0.000 0.806 57 A HN 0.677 nan 8.150 nan 0.000 0.448 58 W N 0.306 121.442 121.300 -0.273 0.000 2.407 58 W HA -0.123 4.538 4.660 0.002 0.000 0.305 58 W C 1.919 178.376 176.519 -0.103 0.000 1.196 58 W CA 1.976 59.258 57.345 -0.105 0.000 1.311 58 W CB -0.163 29.304 29.460 0.011 0.000 1.135 58 W HN 0.083 nan 8.180 nan 0.000 0.514 59 V N 1.227 121.296 119.914 0.259 0.000 2.407 59 V HA -0.317 3.805 4.120 0.002 0.000 0.248 59 V C 2.258 178.257 176.094 -0.159 0.000 1.055 59 V CA 1.865 64.209 62.300 0.073 0.000 1.049 59 V CB -0.995 31.009 31.823 0.302 0.000 0.662 59 V HN 0.229 nan 8.190 nan 0.000 0.455 60 L N 0.083 121.266 121.223 -0.067 0.000 2.056 60 L HA -0.187 4.154 4.340 0.002 0.000 0.207 60 L C 2.518 179.269 176.870 -0.199 0.000 1.078 60 L CA 2.035 56.803 54.840 -0.120 0.000 0.749 60 L CB -0.725 41.317 42.059 -0.029 0.000 0.901 60 L HN 0.473 nan 8.230 nan 0.000 0.433 61 D N 0.362 120.612 120.400 -0.249 0.000 2.117 61 D HA -0.202 4.440 4.640 0.002 0.000 0.197 61 D C 1.857 177.901 176.300 -0.427 0.000 0.987 61 D CA 1.144 54.983 54.000 -0.269 0.000 0.829 61 D CB 0.282 40.936 40.800 -0.244 0.000 0.961 61 D HN 0.154 nan 8.370 nan 0.000 0.460 62 K N 0.565 120.525 120.400 -0.732 0.000 2.155 62 K HA -0.091 4.230 4.320 0.002 0.000 0.203 62 K C 2.178 178.347 176.600 -0.720 0.000 1.052 62 K CA 0.123 55.770 56.287 -1.067 0.000 0.948 62 K CB -0.709 30.523 32.500 -2.115 0.000 0.728 62 K HN 0.249 nan 8.250 nan 0.000 0.448 63 L N 2.089 123.059 121.223 -0.422 0.000 2.083 63 L HA -0.117 4.224 4.340 0.002 0.000 0.209 63 L C 2.309 179.132 176.870 -0.079 0.000 1.083 63 L CA 1.846 56.627 54.840 -0.098 0.000 0.752 63 L CB -0.434 41.547 42.059 -0.130 0.000 0.899 63 L HN 0.089 nan 8.230 nan 0.000 0.433 64 K N -0.467 119.859 120.400 -0.123 0.000 2.002 64 K HA -0.166 4.156 4.320 0.002 0.000 0.209 64 K C 2.011 178.586 176.600 -0.042 0.000 1.048 64 K CA 1.484 57.737 56.287 -0.056 0.000 0.930 64 K CB -0.328 32.139 32.500 -0.055 0.000 0.714 64 K HN 0.426 nan 8.250 nan 0.000 0.438 65 A N 1.044 123.808 122.820 -0.094 0.000 1.933 65 A HA -0.211 4.110 4.320 0.002 0.000 0.218 65 A C 1.977 179.554 177.584 -0.011 0.000 1.175 65 A CA 1.971 53.969 52.037 -0.064 0.000 0.628 65 A CB -0.599 18.330 19.000 -0.118 0.000 0.814 65 A HN 0.562 nan 8.150 nan 0.000 0.444 66 E N -0.014 120.196 120.200 0.017 0.000 2.077 66 E HA -0.175 4.176 4.350 0.002 0.000 0.193 66 E C 2.181 178.816 176.600 0.057 0.000 0.989 66 E CA 1.538 57.992 56.400 0.089 0.000 0.800 66 E CB -0.178 29.645 29.700 0.204 0.000 0.746 66 E HN 0.592 nan 8.360 nan 0.000 0.452 67 R N 0.090 120.619 120.500 0.050 0.000 2.096 67 R HA -0.091 4.250 4.340 0.002 0.000 0.235 67 R C 2.330 178.661 176.300 0.051 0.000 1.127 67 R CA 1.542 57.679 56.100 0.060 0.000 0.968 67 R CB -0.184 30.168 30.300 0.085 0.000 0.861 67 R HN 0.291 nan 8.270 nan 0.000 0.440 68 E N 0.097 120.319 120.200 0.037 0.000 2.204 68 E HA -0.176 4.175 4.350 0.002 0.000 0.195 68 E C 1.819 178.435 176.600 0.027 0.000 0.990 68 E CA 0.844 57.262 56.400 0.030 0.000 0.821 68 E CB 0.045 29.756 29.700 0.018 0.000 0.750 68 E HN 0.269 nan 8.360 nan 0.000 0.477 69 R N -0.594 119.923 120.500 0.028 0.000 2.276 69 R HA 0.013 4.354 4.340 0.002 0.000 0.203 69 R C 1.232 177.548 176.300 0.027 0.000 1.017 69 R CA 0.552 56.668 56.100 0.026 0.000 1.010 69 R CB 0.247 30.564 30.300 0.029 0.000 0.900 69 R HN 0.226 nan 8.270 nan 0.000 0.469 70 G N 1.755 110.574 108.800 0.032 0.000 2.147 70 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 70 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 70 G C 0.568 175.485 174.900 0.028 0.000 1.005 70 G CA 0.500 45.618 45.100 0.031 0.000 0.713 70 G HN 0.522 nan 8.290 nan 0.000 0.515 71 I N -1.407 119.180 120.570 0.028 0.000 4.018 71 I HA 0.323 4.494 4.170 0.002 0.000 0.337 71 I C 1.074 177.201 176.117 0.017 0.000 1.327 71 I CA 0.320 61.632 61.300 0.020 0.000 1.100 71 I CB -0.075 37.933 38.000 0.014 0.000 1.025 71 I HN 0.179 nan 8.210 nan 0.000 0.396 72 T N -1.162 113.409 114.554 0.029 0.000 2.828 72 T HA 0.347 4.698 4.350 0.002 0.000 0.290 72 T C 1.107 175.825 174.700 0.029 0.000 1.019 72 T CA -0.493 61.622 62.100 0.025 0.000 1.031 72 T CB 2.013 70.906 68.868 0.041 0.000 1.001 72 T HN 0.048 nan 8.240 nan 0.000 0.531 73 I N -0.306 120.277 120.570 0.023 0.000 2.927 73 I HA 0.161 4.333 4.170 0.002 0.000 0.268 73 I C 0.546 176.691 176.117 0.048 0.000 1.153 73 I CA 0.262 61.579 61.300 0.028 0.000 1.459 73 I CB -0.972 37.036 38.000 0.014 0.000 1.149 73 I HN 0.617 nan 8.210 nan 0.000 0.443 74 D N 2.262 122.700 120.400 0.063 0.000 2.372 74 D HA 0.244 4.885 4.640 0.002 0.000 0.243 74 D C 0.734 177.118 176.300 0.141 0.000 1.121 74 D CA -0.086 53.973 54.000 0.098 0.000 0.898 74 D CB 1.301 42.166 40.800 0.108 0.000 1.202 74 D HN 0.140 nan 8.370 nan 0.000 0.428 75 I N -1.820 118.827 120.570 0.128 0.000 3.322 75 I HA 0.311 4.482 4.170 0.002 0.000 0.296 75 I C 1.117 177.319 176.117 0.142 0.000 1.101 75 I CA -0.752 60.608 61.300 0.100 0.000 1.166 75 I CB 0.609 38.638 38.000 0.048 0.000 1.475 75 I HN 0.253 nan 8.210 nan 0.000 0.665 76 A N 2.139 124.938 122.820 -0.036 0.000 2.235 76 A HA 0.135 4.457 4.320 0.002 0.000 0.208 76 A C 0.937 178.185 177.584 -0.560 0.000 1.172 76 A CA 0.164 51.979 52.037 -0.369 0.000 0.786 76 A CB -0.661 18.107 19.000 -0.387 0.000 0.804 76 A HN 0.585 nan 8.150 nan 0.000 0.479 77 L N 1.316 122.455 121.223 -0.140 0.000 2.407 77 L HA 0.337 4.678 4.340 0.002 0.000 0.282 77 L C -1.049 175.958 176.870 0.229 0.000 1.110 77 L CA -0.515 54.306 54.840 -0.031 0.000 0.863 77 L CB -0.424 41.651 42.059 0.026 0.000 1.207 77 L HN 0.300 nan 8.230 nan 0.000 0.454 78 W N 5.839 127.167 121.300 0.047 0.000 2.520 78 W HA 0.598 5.259 4.660 0.002 0.000 0.323 78 W C -0.235 176.339 176.519 0.091 0.000 1.062 78 W CA -1.110 56.279 57.345 0.073 0.000 1.215 78 W CB 1.048 30.561 29.460 0.087 0.000 1.340 78 W HN 0.423 nan 8.180 nan 0.000 0.516 79 K N 2.501 123.093 120.400 0.320 0.000 2.512 79 K HA 0.732 5.053 4.320 0.002 0.000 0.263 79 K C -1.147 175.606 176.600 0.255 0.000 0.966 79 K CA -0.846 55.554 56.287 0.188 0.000 0.851 79 K CB 2.935 35.492 32.500 0.096 0.000 1.395 79 K HN 0.299 nan 8.250 nan 0.000 0.440 80 F N -1.720 118.268 119.950 0.063 0.000 2.686 80 F HA 0.549 5.077 4.527 0.003 0.000 0.311 80 F C -1.112 174.711 175.800 0.038 0.000 1.128 80 F CA -1.055 56.970 58.000 0.041 0.000 0.946 80 F CB 1.401 40.425 39.000 0.041 0.000 1.336 80 F HN 0.335 nan 8.300 nan 0.000 0.457 81 E N 0.538 120.875 120.200 0.228 0.000 2.221 81 E HA 0.615 4.967 4.350 0.002 0.000 0.268 81 E C -0.910 175.813 176.600 0.206 0.000 0.933 81 E CA -0.960 55.501 56.400 0.101 0.000 0.809 81 E CB 2.509 32.246 29.700 0.063 0.000 1.190 81 E HN 0.833 nan 8.360 nan 0.000 0.406 82 T N -1.928 112.698 114.554 0.121 0.000 2.858 82 T HA 0.356 4.707 4.350 0.002 0.000 0.285 82 T C -2.269 172.461 174.700 0.050 0.000 1.052 82 T CA -1.861 60.322 62.100 0.139 0.000 1.009 82 T CB 1.409 70.382 68.868 0.176 0.000 1.241 82 T HN 0.036 nan 8.240 nan 0.000 0.542 83 P HA 0.051 nan 4.420 nan 0.000 0.216 83 P C 1.107 178.353 177.300 -0.089 0.000 1.150 83 P CA 1.170 64.259 63.100 -0.019 0.000 0.837 83 P CB 0.125 31.819 31.700 -0.010 0.000 0.786 84 K N -3.110 117.177 120.400 -0.188 0.000 2.276 84 K HA 0.091 4.412 4.320 0.002 0.000 0.198 84 K C 0.107 176.450 176.600 -0.428 0.000 1.052 84 K CA 0.564 56.605 56.287 -0.410 0.000 0.984 84 K CB 0.234 32.266 32.500 -0.780 0.000 0.836 84 K HN 0.162 nan 8.250 nan 0.000 0.490 85 Y N 0.476 120.747 120.300 -0.049 0.000 2.570 85 Y HA 0.302 4.854 4.550 0.002 0.000 0.345 85 Y C -0.421 175.369 175.900 -0.184 0.000 1.014 85 Y CA -1.431 56.601 58.100 -0.113 0.000 1.063 85 Y CB 1.329 39.723 38.460 -0.110 0.000 1.272 85 Y HN -0.179 nan 8.280 nan 0.000 0.477 86 Q N 1.497 121.245 119.800 -0.088 0.000 2.372 86 Q HA 0.644 4.985 4.340 0.002 0.000 0.259 86 Q C -1.970 173.862 176.000 -0.279 0.000 0.993 86 Q CA -0.558 55.096 55.803 -0.249 0.000 0.854 86 Q CB 0.996 29.454 28.738 -0.466 0.000 1.231 86 Q HN 0.588 nan 8.270 nan 0.000 0.462 87 V N 4.004 123.673 119.914 -0.409 0.000 2.394 87 V HA 0.336 4.457 4.120 0.002 0.000 0.282 87 V C -0.028 175.854 176.094 -0.353 0.000 1.031 87 V CA -0.592 61.412 62.300 -0.493 0.000 0.881 87 V CB 1.639 32.904 31.823 -0.929 0.000 0.982 87 V HN 0.822 nan 8.190 nan 0.000 0.451 88 T N 5.007 119.474 114.554 -0.145 0.000 2.738 88 T HA 0.414 4.765 4.350 0.002 0.000 0.298 88 T C -0.296 174.415 174.700 0.018 0.000 0.962 88 T CA 0.025 62.117 62.100 -0.012 0.000 0.972 88 T CB 1.186 70.072 68.868 0.030 0.000 0.928 88 T HN 0.467 nan 8.240 nan 0.000 0.474 89 V N 5.582 125.572 119.914 0.127 0.000 2.667 89 V HA 0.683 4.804 4.120 0.002 0.000 0.308 89 V C -0.917 175.287 176.094 0.182 0.000 1.048 89 V CA -0.998 61.423 62.300 0.202 0.000 0.928 89 V CB 1.458 33.539 31.823 0.430 0.000 1.004 89 V HN 0.819 nan 8.190 nan 0.000 0.444 90 I N 4.679 125.326 120.570 0.127 0.000 2.439 90 I HA 0.337 4.509 4.170 0.002 0.000 0.283 90 I C -1.054 175.083 176.117 0.034 0.000 1.023 90 I CA -0.521 60.800 61.300 0.036 0.000 1.100 90 I CB 1.772 39.785 38.000 0.022 0.000 1.238 90 I HN 0.550 nan 8.210 nan 0.000 0.445 91 D N 7.026 127.442 120.400 0.026 0.000 2.435 91 D HA 0.231 4.873 4.640 0.002 0.000 0.230 91 D C 0.474 176.699 176.300 -0.125 0.000 1.215 91 D CA -0.118 53.907 54.000 0.042 0.000 0.947 91 D CB 0.807 41.703 40.800 0.160 0.000 1.048 91 D HN 0.597 nan 8.370 nan 0.000 0.512 92 A N 5.162 127.892 122.820 -0.150 0.000 2.567 92 A HA 0.091 4.412 4.320 0.002 0.000 0.263 92 A C -1.993 175.369 177.584 -0.370 0.000 1.030 92 A CA -0.500 51.308 52.037 -0.382 0.000 0.833 92 A CB -0.431 18.490 19.000 -0.131 0.000 0.924 92 A HN 0.459 nan 8.150 nan 0.000 0.518 93 P HA 0.188 nan 4.420 nan 0.000 0.270 93 P C 1.211 178.494 177.300 -0.028 0.000 1.223 93 P CA 0.426 63.332 63.100 -0.322 0.000 0.785 93 P CB 0.727 32.193 31.700 -0.390 0.000 0.923 94 G N -0.089 108.748 108.800 0.061 0.000 2.777 94 G HA2 -0.092 3.869 3.960 0.002 0.000 0.211 94 G HA3 -0.092 3.869 3.960 0.002 0.000 0.211 94 G C 0.490 175.481 174.900 0.152 0.000 1.149 94 G CA 0.310 45.477 45.100 0.111 0.000 0.785 94 G HN 0.568 nan 8.290 nan 0.000 0.536 95 H N 1.330 120.451 119.070 0.086 0.000 3.125 95 H HA 0.068 4.625 4.556 0.002 0.000 0.310 95 H C 1.391 176.826 175.328 0.179 0.000 0.980 95 H CA 0.035 56.147 56.048 0.107 0.000 1.422 95 H CB 0.836 30.649 29.762 0.085 0.000 1.432 95 H HN 0.017 nan 8.280 nan 0.000 0.577 96 R N 3.227 123.853 120.500 0.210 0.000 2.159 96 R HA -0.110 4.232 4.340 0.002 0.000 0.237 96 R C 0.969 177.454 176.300 0.309 0.000 1.131 96 R CA 0.862 57.100 56.100 0.230 0.000 0.982 96 R CB -0.054 30.306 30.300 0.101 0.000 0.868 96 R HN 0.642 nan 8.270 nan 0.000 0.453 97 D N -0.196 120.490 120.400 0.477 0.000 2.347 97 D HA -0.087 4.554 4.640 0.002 0.000 0.215 97 D C 1.351 177.759 176.300 0.181 0.000 0.976 97 D CA 0.270 54.414 54.000 0.239 0.000 0.884 97 D CB -0.257 40.616 40.800 0.122 0.000 0.915 97 D HN 0.118 nan 8.370 nan 0.000 0.526 98 F N 1.415 121.432 119.950 0.113 0.000 2.365 98 F HA -0.117 4.411 4.527 0.002 0.000 0.300 98 F C 1.769 177.599 175.800 0.050 0.000 1.090 98 F CA 0.554 58.583 58.000 0.050 0.000 1.408 98 F CB 0.015 39.054 39.000 0.065 0.000 1.060 98 F HN -0.174 nan 8.300 nan 0.000 0.534 99 I N 0.913 121.451 120.570 -0.053 0.000 2.163 99 I HA -0.325 3.846 4.170 0.002 0.000 0.243 99 I C 2.475 178.472 176.117 -0.200 0.000 1.085 99 I CA 1.641 62.861 61.300 -0.134 0.000 1.347 99 I CB -1.518 36.508 38.000 0.044 0.000 1.044 99 I HN 0.221 nan 8.210 nan 0.000 0.408 100 K N 1.178 121.517 120.400 -0.102 0.000 2.026 100 K HA -0.249 4.073 4.320 0.002 0.000 0.208 100 K C 1.996 178.510 176.600 -0.143 0.000 1.048 100 K CA 2.057 58.297 56.287 -0.077 0.000 0.929 100 K CB -0.196 32.299 32.500 -0.010 0.000 0.713 100 K HN 0.161 nan 8.250 nan 0.000 0.439 101 N N 0.533 119.121 118.700 -0.186 0.000 2.149 101 N HA -0.205 4.536 4.740 0.002 0.000 0.188 101 N C 1.788 177.102 175.510 -0.326 0.000 1.019 101 N CA 1.606 54.540 53.050 -0.192 0.000 0.857 101 N CB -0.086 38.345 38.487 -0.092 0.000 0.997 101 N HN 0.279 nan 8.380 nan 0.000 0.426 102 M N -0.604 118.606 119.600 -0.650 0.000 2.229 102 M HA -0.041 4.440 4.480 0.002 0.000 0.264 102 M C 1.356 177.502 176.300 -0.257 0.000 1.063 102 M CA 1.226 56.172 55.300 -0.590 0.000 1.114 102 M CB 0.043 32.139 32.600 -0.839 0.000 1.387 102 M HN 0.231 nan 8.290 nan 0.000 0.420 103 I N -0.836 119.613 120.570 -0.202 0.000 2.296 103 I HA -0.161 4.010 4.170 0.002 0.000 0.242 103 I C 2.168 178.254 176.117 -0.052 0.000 1.087 103 I CA 1.618 62.853 61.300 -0.108 0.000 1.393 103 I CB -0.326 37.616 38.000 -0.096 0.000 1.093 103 I HN 0.376 nan 8.210 nan 0.000 0.421 104 T N -1.774 112.753 114.554 -0.044 0.000 3.040 104 T HA 0.242 4.593 4.350 0.002 0.000 0.250 104 T C 1.018 175.716 174.700 -0.004 0.000 1.058 104 T CA -0.092 62.006 62.100 -0.002 0.000 0.988 104 T CB -0.369 68.504 68.868 0.009 0.000 0.993 104 T HN 0.215 nan 8.240 nan 0.000 0.519 105 G N 2.298 111.077 108.800 -0.035 0.000 2.594 105 G HA2 0.423 4.384 3.960 0.002 0.000 0.243 105 G HA3 0.423 4.384 3.960 0.002 0.000 0.243 105 G C 0.385 175.283 174.900 -0.004 0.000 1.229 105 G CA -0.052 45.036 45.100 -0.021 0.000 0.843 105 G HN 0.553 nan 8.290 nan 0.000 0.578 106 T N -1.744 112.813 114.554 0.005 0.000 2.701 106 T HA 0.349 4.700 4.350 0.002 0.000 0.303 106 T C 0.910 175.613 174.700 0.004 0.000 1.030 106 T CA 0.763 62.866 62.100 0.006 0.000 1.010 106 T CB 0.650 69.520 68.868 0.004 0.000 1.007 106 T HN 2.275 nan 8.240 nan 0.000 0.532 107 S N -1.410 114.290 115.700 0.000 0.000 3.477 107 S HA -0.196 4.275 4.470 0.002 0.000 0.426 107 S C -0.327 174.278 174.600 0.008 0.000 0.874 107 S CA 0.566 58.767 58.200 0.002 0.000 1.341 107 S CB -2.161 61.044 63.200 0.008 0.000 0.917 107 S HN 1.152 nan 8.310 nan 0.000 0.607 108 Q N 1.458 121.261 119.800 0.004 0.000 2.373 108 Q HA 0.702 5.044 4.340 0.002 0.000 0.255 108 Q C 0.543 176.550 176.000 0.013 0.000 0.980 108 Q CA 0.690 56.501 55.803 0.012 0.000 0.882 108 Q CB 1.056 29.807 28.738 0.022 0.000 1.249 108 Q HN 1.216 nan 8.270 nan 0.000 0.438 109 A N 2.936 125.771 122.820 0.024 0.000 2.425 109 A HA 0.112 4.433 4.320 0.002 0.000 0.249 109 A C -0.006 177.586 177.584 0.014 0.000 1.084 109 A CA -0.128 51.922 52.037 0.022 0.000 0.781 109 A CB 0.247 19.273 19.000 0.043 0.000 1.019 109 A HN 0.918 nan 8.150 nan 0.000 0.490 110 D N -0.393 119.999 120.400 -0.013 0.000 2.338 110 D HA 0.123 4.764 4.640 0.002 0.000 0.208 110 D C -0.010 176.285 176.300 -0.007 0.000 0.997 110 D CA 0.857 54.841 54.000 -0.025 0.000 0.880 110 D CB 0.480 41.230 40.800 -0.083 0.000 0.980 110 D HN 0.469 nan 8.370 nan 0.000 0.509 111 C N 0.471 119.768 119.300 -0.006 0.000 2.985 111 C HA 0.725 5.187 4.460 0.002 0.000 0.332 111 C C -1.364 173.631 174.990 0.010 0.000 1.164 111 C CA -0.538 58.480 59.018 0.000 0.000 1.347 111 C CB 1.047 28.770 27.740 -0.029 0.000 1.764 111 C HN 0.209 nan 8.230 nan 0.000 0.489 112 A N 5.101 127.919 122.820 -0.002 0.000 2.330 112 A HA 0.848 5.169 4.320 0.002 0.000 0.327 112 A C -0.903 176.656 177.584 -0.042 0.000 1.155 112 A CA -0.477 51.561 52.037 0.002 0.000 0.803 112 A CB 0.588 19.600 19.000 0.020 0.000 1.208 112 A HN 0.842 nan 8.150 nan 0.000 0.477 113 I N 2.927 123.495 120.570 -0.003 0.000 2.355 113 I HA 0.230 4.401 4.170 0.002 0.000 0.288 113 I C -0.793 175.330 176.117 0.009 0.000 0.999 113 I CA -0.641 60.647 61.300 -0.019 0.000 1.163 113 I CB 1.569 39.578 38.000 0.014 0.000 1.316 113 I HN 0.547 nan 8.210 nan 0.000 0.454 114 L N 8.670 129.883 121.223 -0.017 0.000 2.255 114 L HA 0.461 4.802 4.340 0.002 0.000 0.289 114 L C -0.460 176.441 176.870 0.051 0.000 1.046 114 L CA -0.077 54.788 54.840 0.041 0.000 0.816 114 L CB 0.389 42.477 42.059 0.049 0.000 1.197 114 L HN 0.319 nan 8.230 nan 0.000 0.427 115 I N 6.656 127.272 120.570 0.078 0.000 2.325 115 I HA 0.284 4.456 4.170 0.002 0.000 0.291 115 I C -0.127 176.049 176.117 0.098 0.000 1.019 115 I CA -0.326 61.023 61.300 0.081 0.000 1.302 115 I CB 1.089 39.138 38.000 0.082 0.000 1.401 115 I HN 0.422 nan 8.210 nan 0.000 0.485 116 I N 5.405 126.041 120.570 0.110 0.000 2.389 116 I HA 0.366 4.537 4.170 0.002 0.000 0.288 116 I C 0.625 176.817 176.117 0.126 0.000 0.999 116 I CA -0.748 60.636 61.300 0.140 0.000 1.129 116 I CB 1.434 39.559 38.000 0.207 0.000 1.288 116 I HN 0.543 nan 8.210 nan 0.000 0.444 117 A N 4.361 127.250 122.820 0.116 0.000 2.488 117 A HA 0.477 4.799 4.320 0.002 0.000 0.249 117 A C 1.327 178.961 177.584 0.084 0.000 1.083 117 A CA 0.267 52.352 52.037 0.079 0.000 0.768 117 A CB 0.254 19.290 19.000 0.060 0.000 1.017 117 A HN 0.962 nan 8.150 nan 0.000 0.496 118 G N 2.380 111.183 108.800 0.005 0.000 2.572 118 G HA2 0.291 4.252 3.960 0.002 0.000 0.216 118 G HA3 0.291 4.252 3.960 0.002 0.000 0.216 118 G C 0.861 175.731 174.900 -0.050 0.000 1.133 118 G CA 0.592 45.660 45.100 -0.053 0.000 0.791 118 G HN 1.165 nan 8.290 nan 0.000 0.538 119 G N -0.132 108.656 108.800 -0.019 0.000 2.484 119 G HA2 0.260 4.221 3.960 0.002 0.000 0.235 119 G HA3 0.260 4.221 3.960 0.002 0.000 0.235 119 G C 1.130 176.043 174.900 0.022 0.000 1.282 119 G CA -0.036 45.054 45.100 -0.016 0.000 0.857 119 G HN 0.038 nan 8.290 nan 0.000 0.571 120 V N 3.054 122.971 119.914 0.006 0.000 2.255 120 V HA -0.165 3.956 4.120 0.002 0.000 0.247 120 V C 3.042 179.162 176.094 0.043 0.000 1.051 120 V CA 2.649 64.968 62.300 0.031 0.000 1.018 120 V CB -1.176 30.649 31.823 0.004 0.000 0.641 120 V HN 0.855 nan 8.190 nan 0.000 0.445 121 G N -0.794 108.009 108.800 0.006 0.000 2.404 121 G HA2 -0.216 3.746 3.960 0.002 0.000 0.215 121 G HA3 -0.216 3.746 3.960 0.002 0.000 0.215 121 G C 1.458 176.326 174.900 -0.053 0.000 1.174 121 G CA 0.845 45.933 45.100 -0.020 0.000 0.780 121 G HN 0.572 nan 8.290 nan 0.000 0.537 122 E N -0.387 119.788 120.200 -0.041 0.000 2.085 122 E HA -0.140 4.211 4.350 0.002 0.000 0.194 122 E C 2.072 178.587 176.600 -0.142 0.000 0.994 122 E CA 0.917 57.259 56.400 -0.096 0.000 0.801 122 E CB -0.247 29.435 29.700 -0.030 0.000 0.743 122 E HN 0.439 nan 8.360 nan 0.000 0.453 123 F N 2.263 122.117 119.950 -0.161 0.000 2.075 123 F HA -0.218 4.310 4.527 0.002 0.000 0.297 123 F C 2.295 177.970 175.800 -0.209 0.000 1.113 123 F CA 1.847 59.745 58.000 -0.170 0.000 1.218 123 F CB -0.223 38.702 39.000 -0.125 0.000 0.984 123 F HN -0.127 nan 8.300 nan 0.000 0.472 124 E N 0.607 120.598 120.200 -0.349 0.000 2.085 124 E HA -0.163 4.188 4.350 0.002 0.000 0.194 124 E C 2.162 178.512 176.600 -0.417 0.000 0.994 124 E CA 1.489 57.637 56.400 -0.422 0.000 0.801 124 E CB -0.679 28.929 29.700 -0.154 0.000 0.743 124 E HN 0.431 nan 8.360 nan 0.000 0.453 125 A N -0.274 122.323 122.820 -0.370 0.000 2.019 125 A HA -0.016 4.306 4.320 0.002 0.000 0.219 125 A C 2.336 179.621 177.584 -0.498 0.000 1.164 125 A CA 1.589 53.399 52.037 -0.378 0.000 0.644 125 A CB -0.901 17.864 19.000 -0.391 0.000 0.805 125 A HN 0.378 nan 8.150 nan 0.000 0.449 126 G N 0.343 108.762 108.800 -0.635 0.000 2.464 126 G HA2 0.061 4.022 3.960 0.002 0.000 0.217 126 G HA3 0.061 4.022 3.960 0.002 0.000 0.217 126 G C 1.231 175.854 174.900 -0.461 0.000 1.138 126 G CA 0.868 45.679 45.100 -0.481 0.000 0.793 126 G HN 0.840 nan 8.290 nan 0.000 0.539 127 I N -0.771 119.391 120.570 -0.681 0.000 3.858 127 I HA 0.383 4.555 4.170 0.002 0.000 0.325 127 I C 0.732 176.700 176.117 -0.248 0.000 1.403 127 I CA -0.569 60.230 61.300 -0.834 0.000 1.169 127 I CB 0.196 37.540 38.000 -1.094 0.000 1.077 127 I HN -0.053 nan 8.210 nan 0.000 0.403 128 S N 2.389 117.998 115.700 -0.151 0.000 2.552 128 S HA -0.030 4.441 4.470 0.002 0.000 0.289 128 S C 1.482 176.131 174.600 0.082 0.000 1.304 128 S CA 0.069 58.250 58.200 -0.032 0.000 1.063 128 S CB 0.735 63.917 63.200 -0.030 0.000 0.848 128 S HN 0.725 nan 8.310 nan 0.000 0.499 129 K N 3.096 123.543 120.400 0.078 0.000 2.211 129 K HA -0.109 4.213 4.320 0.002 0.000 0.204 129 K C 0.325 176.969 176.600 0.073 0.000 1.047 129 K CA 1.898 58.242 56.287 0.093 0.000 0.935 129 K CB -0.040 32.493 32.500 0.055 0.000 0.728 129 K HN 0.581 nan 8.250 nan 0.000 0.452 130 D N 0.876 121.308 120.400 0.054 0.000 2.340 130 D HA 0.088 4.730 4.640 0.002 0.000 0.217 130 D C 0.409 176.736 176.300 0.045 0.000 1.081 130 D CA 0.232 54.258 54.000 0.044 0.000 0.842 130 D CB 0.505 41.322 40.800 0.029 0.000 0.934 130 D HN 0.389 nan 8.370 nan 0.000 0.511 131 G N 0.960 109.798 108.800 0.063 0.000 2.527 131 G HA2 0.002 3.963 3.960 0.002 0.000 0.248 131 G HA3 0.002 3.963 3.960 0.002 0.000 0.248 131 G C 0.881 175.801 174.900 0.034 0.000 1.231 131 G CA -0.191 44.945 45.100 0.060 0.000 0.838 131 G HN -0.054 nan 8.290 nan 0.000 0.570 132 Q N 0.347 120.133 119.800 -0.024 0.000 2.224 132 Q HA -0.090 4.251 4.340 0.002 0.000 0.203 132 Q C 2.433 178.310 176.000 -0.205 0.000 0.970 132 Q CA 2.313 58.028 55.803 -0.147 0.000 0.865 132 Q CB -0.297 28.321 28.738 -0.200 0.000 0.922 132 Q HN 0.591 nan 8.270 nan 0.000 0.445 133 T N -0.187 114.353 114.554 -0.023 0.000 2.777 133 T HA -0.119 4.232 4.350 0.002 0.000 0.266 133 T C 1.615 176.454 174.700 0.232 0.000 1.040 133 T CA 1.316 63.478 62.100 0.104 0.000 1.141 133 T CB -0.208 68.755 68.868 0.159 0.000 0.868 133 T HN 0.352 nan 8.240 nan 0.000 0.444 134 R N 0.964 121.631 120.500 0.278 0.000 2.081 134 R HA -0.086 4.255 4.340 0.002 0.000 0.235 134 R C 2.429 178.798 176.300 0.115 0.000 1.131 134 R CA 1.608 57.851 56.100 0.239 0.000 0.960 134 R CB -0.141 30.283 30.300 0.208 0.000 0.856 134 R HN 0.488 nan 8.270 nan 0.000 0.436 135 E N -0.469 119.785 120.200 0.090 0.000 2.058 135 E HA -0.246 4.106 4.350 0.002 0.000 0.194 135 E C 1.689 178.409 176.600 0.200 0.000 0.997 135 E CA 1.621 58.080 56.400 0.098 0.000 0.801 135 E CB -0.107 29.628 29.700 0.059 0.000 0.746 135 E HN 0.618 nan 8.360 nan 0.000 0.450 136 H N -0.756 118.397 119.070 0.137 0.000 2.353 136 H HA -0.103 4.454 4.556 0.002 0.000 0.300 136 H C 2.117 177.538 175.328 0.156 0.000 1.090 136 H CA 0.675 56.815 56.048 0.153 0.000 1.327 136 H CB 0.037 29.909 29.762 0.184 0.000 1.383 136 H HN 0.295 nan 8.280 nan 0.000 0.508 137 A N 1.060 124.055 122.820 0.292 0.000 1.902 137 A HA -0.163 4.158 4.320 0.002 0.000 0.217 137 A C 2.287 180.024 177.584 0.255 0.000 1.181 137 A CA 1.324 53.517 52.037 0.260 0.000 0.623 137 A CB -0.608 18.501 19.000 0.180 0.000 0.818 137 A HN 0.307 nan 8.150 nan 0.000 0.443 138 L N -0.151 121.167 121.223 0.157 0.000 2.017 138 L HA -0.092 4.249 4.340 0.002 0.000 0.208 138 L C 2.293 179.251 176.870 0.147 0.000 1.073 138 L CA 1.690 56.604 54.840 0.123 0.000 0.745 138 L CB -0.634 41.462 42.059 0.062 0.000 0.894 138 L HN 0.406 nan 8.230 nan 0.000 0.432 139 L N -0.607 120.694 121.223 0.130 0.000 2.046 139 L HA -0.204 4.137 4.340 0.002 0.000 0.208 139 L C 2.688 179.602 176.870 0.073 0.000 1.077 139 L CA 1.267 56.151 54.840 0.073 0.000 0.747 139 L CB -1.022 41.077 42.059 0.066 0.000 0.896 139 L HN 0.388 nan 8.230 nan 0.000 0.432 140 A N -0.118 122.791 122.820 0.149 0.000 1.883 140 A HA -0.282 4.039 4.320 0.002 0.000 0.217 140 A C 2.189 179.882 177.584 0.182 0.000 1.186 140 A CA 1.752 53.893 52.037 0.173 0.000 0.624 140 A CB -0.896 18.255 19.000 0.252 0.000 0.822 140 A HN 0.394 nan 8.150 nan 0.000 0.444 141 F N 1.386 121.368 119.950 0.054 0.000 2.134 141 F HA -0.136 4.393 4.527 0.003 0.000 0.299 141 F C 2.462 178.170 175.800 -0.153 0.000 1.097 141 F CA 2.236 60.141 58.000 -0.158 0.000 1.264 141 F CB -0.645 38.134 39.000 -0.367 0.000 1.001 141 F HN 0.207 nan 8.300 nan 0.000 0.479 142 T N 1.097 115.594 114.554 -0.096 0.000 2.867 142 T HA -0.113 4.238 4.350 0.002 0.000 0.268 142 T C 1.882 176.378 174.700 -0.339 0.000 1.057 142 T CA 1.403 63.363 62.100 -0.233 0.000 1.136 142 T CB -0.399 68.397 68.868 -0.120 0.000 0.874 142 T HN 0.224 nan 8.240 nan 0.000 0.466 143 L N 0.463 121.552 121.223 -0.222 0.000 2.627 143 L HA 0.275 4.616 4.340 0.002 0.000 0.233 143 L C 1.813 178.643 176.870 -0.067 0.000 1.144 143 L CA 0.232 54.956 54.840 -0.194 0.000 0.892 143 L CB -0.427 41.595 42.059 -0.062 0.000 1.039 143 L HN 0.470 nan 8.230 nan 0.000 0.442 144 G N -0.044 108.656 108.800 -0.166 0.000 2.141 144 G HA2 -0.243 3.718 3.960 0.002 0.000 0.242 144 G HA3 -0.243 3.718 3.960 0.002 0.000 0.242 144 G C 0.208 175.105 174.900 -0.004 0.000 0.982 144 G CA -0.042 45.013 45.100 -0.075 0.000 0.662 144 G HN 0.104 nan 8.290 nan 0.000 0.527 145 V N 1.879 121.814 119.914 0.035 0.000 2.364 145 V HA 0.254 4.375 4.120 0.002 0.000 0.252 145 V C 1.671 177.894 176.094 0.216 0.000 1.075 145 V CA -0.059 62.313 62.300 0.120 0.000 1.033 145 V CB 0.868 32.785 31.823 0.157 0.000 1.116 145 V HN 0.312 nan 8.190 nan 0.000 0.488 146 R N 2.215 122.814 120.500 0.164 0.000 2.254 146 R HA 0.151 4.492 4.340 0.002 0.000 0.195 146 R C 0.580 177.059 176.300 0.299 0.000 0.957 146 R CA 0.278 56.523 56.100 0.243 0.000 1.024 146 R CB 0.320 30.687 30.300 0.113 0.000 0.952 146 R HN 0.673 nan 8.270 nan 0.000 0.484 147 Q N 0.953 120.860 119.800 0.178 0.000 2.256 147 Q HA 0.366 4.707 4.340 0.002 0.000 0.254 147 Q C -0.921 175.088 176.000 0.015 0.000 0.916 147 Q CA -0.430 55.429 55.803 0.093 0.000 0.932 147 Q CB 1.755 30.519 28.738 0.043 0.000 1.207 147 Q HN -0.123 nan 8.270 nan 0.000 0.426 148 L N 3.281 124.452 121.223 -0.087 0.000 2.409 148 L HA 0.639 4.980 4.340 0.002 0.000 0.262 148 L C -1.698 175.028 176.870 -0.239 0.000 0.992 148 L CA -0.540 54.149 54.840 -0.252 0.000 0.817 148 L CB 2.056 43.757 42.059 -0.597 0.000 1.350 148 L HN 0.617 nan 8.230 nan 0.000 0.411 149 I N 4.011 124.430 120.570 -0.250 0.000 2.619 149 I HA 0.528 4.699 4.170 0.002 0.000 0.292 149 I C -1.152 174.793 176.117 -0.286 0.000 1.100 149 I CA -0.933 60.196 61.300 -0.286 0.000 1.043 149 I CB 2.303 40.165 38.000 -0.230 0.000 1.239 149 I HN 0.232 nan 8.210 nan 0.000 0.420 150 V N 4.644 124.322 119.914 -0.392 0.000 2.495 150 V HA 0.732 4.853 4.120 0.002 0.000 0.298 150 V C -0.053 175.977 176.094 -0.106 0.000 1.031 150 V CA -0.480 61.646 62.300 -0.290 0.000 0.871 150 V CB 1.699 33.197 31.823 -0.541 0.000 0.988 150 V HN 0.813 nan 8.190 nan 0.000 0.432 151 A N 4.573 127.395 122.820 0.005 0.000 2.319 151 A HA 0.760 5.082 4.320 0.002 0.000 0.310 151 A C -0.767 176.892 177.584 0.124 0.000 1.152 151 A CA -0.495 51.585 52.037 0.072 0.000 0.783 151 A CB 1.431 20.451 19.000 0.034 0.000 1.184 151 A HN 0.643 nan 8.150 nan 0.000 0.474 152 V N 4.062 124.095 119.914 0.197 0.000 2.339 152 V HA 0.145 4.266 4.120 0.002 0.000 0.261 152 V C 0.413 176.545 176.094 0.062 0.000 1.058 152 V CA -0.441 61.965 62.300 0.178 0.000 0.897 152 V CB 0.199 32.224 31.823 0.336 0.000 1.052 152 V HN 0.911 nan 8.190 nan 0.000 0.480 153 N N 3.500 122.222 118.700 0.036 0.000 2.434 153 N HA 0.314 5.055 4.740 0.002 0.000 0.266 153 N C 0.427 175.900 175.510 -0.060 0.000 1.223 153 N CA -0.401 52.646 53.050 -0.006 0.000 0.972 153 N CB 0.500 39.011 38.487 0.039 0.000 1.207 153 N HN 0.565 nan 8.380 nan 0.000 0.525 154 K N 0.184 120.540 120.400 -0.073 0.000 3.192 154 K HA -0.162 4.160 4.320 0.002 0.000 0.278 154 K C 0.408 176.855 176.600 -0.255 0.000 1.164 154 K CA 0.249 56.472 56.287 -0.107 0.000 0.816 154 K CB -1.100 31.363 32.500 -0.060 0.000 1.256 154 K HN 0.505 nan 8.250 nan 0.000 0.497 155 M N 0.832 120.140 119.600 -0.486 0.000 2.446 155 M HA -0.130 4.352 4.480 0.002 0.000 0.263 155 M C 1.747 177.431 176.300 -1.028 0.000 1.066 155 M CA 1.754 56.488 55.300 -0.943 0.000 1.087 155 M CB -0.698 30.785 32.600 -1.862 0.000 1.406 155 M HN 0.335 nan 8.290 nan 0.000 0.459 156 D N -1.170 118.909 120.400 -0.534 0.000 2.234 156 D HA -0.078 4.564 4.640 0.002 0.000 0.205 156 D C 1.636 177.869 176.300 -0.111 0.000 0.962 156 D CA 1.397 55.308 54.000 -0.148 0.000 0.855 156 D CB -0.542 40.316 40.800 0.097 0.000 0.951 156 D HN 0.402 nan 8.370 nan 0.000 0.500 157 S N 0.635 116.250 115.700 -0.142 0.000 2.515 157 S HA -0.046 4.426 4.470 0.002 0.000 0.231 157 S C 1.767 176.315 174.600 -0.087 0.000 0.987 157 S CA 0.613 58.757 58.200 -0.094 0.000 0.936 157 S CB -0.383 62.765 63.200 -0.087 0.000 0.766 157 S HN 0.296 nan 8.310 nan 0.000 0.528 158 V N -2.535 117.302 119.914 -0.128 0.000 3.085 158 V HA 0.504 4.626 4.120 0.002 0.000 0.345 158 V C 0.207 176.270 176.094 -0.052 0.000 1.397 158 V CA -0.795 61.452 62.300 -0.090 0.000 1.165 158 V CB -1.108 30.651 31.823 -0.106 0.000 1.153 158 V HN 0.366 nan 8.190 nan 0.000 0.495 159 K N -0.322 120.066 120.400 -0.021 0.000 3.069 159 K HA -0.256 4.065 4.320 0.002 0.000 0.267 159 K C -0.202 176.558 176.600 0.266 0.000 1.082 159 K CA 1.080 57.438 56.287 0.118 0.000 0.782 159 K CB -1.998 30.565 32.500 0.105 0.000 1.230 159 K HN 0.733 nan 8.250 nan 0.000 0.488 160 W N 0.159 121.526 121.300 0.112 0.000 5.538 160 W HA -0.238 4.423 4.660 0.002 0.000 0.377 160 W C 0.332 177.051 176.519 0.334 0.000 1.406 160 W CA 1.147 58.624 57.345 0.220 0.000 0.940 160 W CB -1.375 28.189 29.460 0.173 0.000 2.536 160 W HN 0.331 nan 8.180 nan 0.000 1.504 161 D N 0.873 121.409 120.400 0.227 0.000 2.371 161 D HA 0.009 4.651 4.640 0.002 0.000 0.256 161 D C 1.325 177.527 176.300 -0.163 0.000 1.193 161 D CA 0.614 54.648 54.000 0.058 0.000 0.881 161 D CB 0.844 41.638 40.800 -0.010 0.000 1.143 161 D HN 0.503 nan 8.370 nan 0.000 0.473 162 E N 2.554 122.382 120.200 -0.620 0.000 2.031 162 E HA -0.219 4.132 4.350 0.002 0.000 0.193 162 E C 1.633 177.925 176.600 -0.513 0.000 0.994 162 E CA 1.099 56.760 56.400 -1.232 0.000 0.800 162 E CB 0.027 28.803 29.700 -1.540 0.000 0.752 162 E HN 0.452 nan 8.360 nan 0.000 0.447 163 S N -0.003 115.502 115.700 -0.325 0.000 2.370 163 S HA -0.235 4.236 4.470 0.002 0.000 0.226 163 S C 2.068 176.563 174.600 -0.176 0.000 1.033 163 S CA 1.652 59.728 58.200 -0.206 0.000 1.011 163 S CB -0.330 62.781 63.200 -0.148 0.000 0.852 163 S HN 0.188 nan 8.310 nan 0.000 0.457 164 R N 0.493 120.903 120.500 -0.149 0.000 2.081 164 R HA -0.023 4.318 4.340 0.002 0.000 0.235 164 R C 1.910 178.131 176.300 -0.132 0.000 1.131 164 R CA 1.984 58.003 56.100 -0.134 0.000 0.960 164 R CB -1.517 28.723 30.300 -0.101 0.000 0.856 164 R HN 0.549 nan 8.270 nan 0.000 0.436 165 F N 1.299 121.115 119.950 -0.224 0.000 2.134 165 F HA -0.151 4.377 4.527 0.002 0.000 0.299 165 F C 1.922 177.621 175.800 -0.168 0.000 1.097 165 F CA 1.836 59.742 58.000 -0.158 0.000 1.264 165 F CB -0.372 38.601 39.000 -0.045 0.000 1.001 165 F HN 0.143 nan 8.300 nan 0.000 0.479 166 Q N -0.139 119.474 119.800 -0.311 0.000 2.084 166 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 166 Q C 2.096 177.876 176.000 -0.367 0.000 0.978 166 Q CA 1.648 57.227 55.803 -0.373 0.000 0.844 166 Q CB -0.271 28.340 28.738 -0.212 0.000 0.898 166 Q HN 0.389 nan 8.270 nan 0.000 0.426 167 E N 0.672 120.695 120.200 -0.296 0.000 2.106 167 E HA -0.127 4.224 4.350 0.002 0.000 0.192 167 E C 1.988 178.374 176.600 -0.356 0.000 0.984 167 E CA 0.844 57.084 56.400 -0.266 0.000 0.806 167 E CB -0.126 29.446 29.700 -0.213 0.000 0.750 167 E HN 0.439 nan 8.360 nan 0.000 0.458 168 I N 0.581 120.861 120.570 -0.483 0.000 2.315 168 I HA -0.216 3.955 4.170 0.002 0.000 0.248 168 I C 2.301 178.158 176.117 -0.433 0.000 1.117 168 I CA 0.621 61.530 61.300 -0.651 0.000 1.404 168 I CB -0.195 37.428 38.000 -0.628 0.000 1.071 168 I HN -0.067 nan 8.210 nan 0.000 0.419 169 V N 0.836 120.417 119.914 -0.554 0.000 2.427 169 V HA -0.260 3.861 4.120 0.002 0.000 0.248 169 V C 2.416 178.229 176.094 -0.468 0.000 1.051 169 V CA 1.735 63.635 62.300 -0.666 0.000 1.048 169 V CB -0.666 30.565 31.823 -0.987 0.000 0.666 169 V HN 0.370 nan 8.190 nan 0.000 0.456 170 K N 0.014 120.212 120.400 -0.337 0.000 2.002 170 K HA -0.188 4.133 4.320 0.002 0.000 0.209 170 K C 2.224 178.788 176.600 -0.060 0.000 1.048 170 K CA 1.867 58.040 56.287 -0.189 0.000 0.930 170 K CB -0.206 32.203 32.500 -0.153 0.000 0.714 170 K HN 0.536 nan 8.250 nan 0.000 0.438 171 E N -0.177 120.016 120.200 -0.012 0.000 2.106 171 E HA -0.133 4.219 4.350 0.002 0.000 0.192 171 E C 1.996 178.752 176.600 0.261 0.000 0.984 171 E CA 1.356 57.848 56.400 0.152 0.000 0.806 171 E CB -0.027 29.845 29.700 0.287 0.000 0.750 171 E HN 0.259 nan 8.360 nan 0.000 0.458 172 T N 0.587 115.306 114.554 0.275 0.000 2.788 172 T HA -0.115 4.237 4.350 0.002 0.000 0.268 172 T C 2.115 177.049 174.700 0.390 0.000 1.044 172 T CA 1.216 63.547 62.100 0.385 0.000 1.139 172 T CB -0.127 68.992 68.868 0.419 0.000 0.867 172 T HN 0.045 nan 8.240 nan 0.000 0.454 173 S N 1.604 117.451 115.700 0.244 0.000 2.356 173 S HA -0.153 4.318 4.470 0.002 0.000 0.223 173 S C 2.064 176.772 174.600 0.180 0.000 1.032 173 S CA 1.321 59.655 58.200 0.224 0.000 1.005 173 S CB -0.511 62.718 63.200 0.048 0.000 0.867 173 S HN 0.547 nan 8.310 nan 0.000 0.449 174 N N 1.001 119.790 118.700 0.149 0.000 2.069 174 N HA -0.128 4.614 4.740 0.002 0.000 0.191 174 N C 1.489 177.092 175.510 0.155 0.000 1.031 174 N CA 1.375 54.498 53.050 0.121 0.000 0.852 174 N CB -0.501 38.049 38.487 0.106 0.000 1.018 174 N HN 0.334 nan 8.380 nan 0.000 0.423 175 F N 1.699 121.689 119.950 0.067 0.000 2.095 175 F HA -0.135 4.394 4.527 0.002 0.000 0.298 175 F C 1.982 177.818 175.800 0.060 0.000 1.104 175 F CA 1.868 59.900 58.000 0.053 0.000 1.232 175 F CB -0.478 38.561 39.000 0.064 0.000 0.987 175 F HN 0.265 nan 8.300 nan 0.000 0.475 176 I N -1.686 118.938 120.570 0.090 0.000 2.617 176 I HA -0.096 4.075 4.170 0.002 0.000 0.256 176 I C 2.304 178.408 176.117 -0.022 0.000 1.167 176 I CA 1.238 62.537 61.300 -0.001 0.000 1.469 176 I CB -0.813 37.281 38.000 0.157 0.000 1.098 176 I HN 0.115 nan 8.210 nan 0.000 0.436 177 K N 2.022 122.428 120.400 0.010 0.000 2.097 177 K HA -0.131 4.191 4.320 0.002 0.000 0.205 177 K C 2.083 178.605 176.600 -0.130 0.000 1.050 177 K CA 1.400 57.668 56.287 -0.031 0.000 0.938 177 K CB 0.041 32.551 32.500 0.016 0.000 0.718 177 K HN 0.349 nan 8.250 nan 0.000 0.442 178 K N 0.137 120.457 120.400 -0.133 0.000 2.148 178 K HA -0.080 4.241 4.320 0.002 0.000 0.204 178 K C 1.953 178.397 176.600 -0.260 0.000 1.050 178 K CA 1.062 57.253 56.287 -0.160 0.000 0.942 178 K CB 0.077 32.504 32.500 -0.121 0.000 0.724 178 K HN -0.005 nan 8.250 nan 0.000 0.446 179 V N -0.221 119.483 119.914 -0.349 0.000 2.358 179 V HA -0.110 4.011 4.120 0.002 0.000 0.246 179 V C 1.716 177.317 176.094 -0.823 0.000 1.047 179 V CA 2.106 64.138 62.300 -0.446 0.000 1.035 179 V CB 0.009 31.616 31.823 -0.360 0.000 0.658 179 V HN 0.691 nan 8.190 nan 0.000 0.452 180 G N -3.007 105.268 108.800 -0.876 0.000 3.246 180 G HA2 -0.106 3.856 3.960 0.002 0.000 0.218 180 G HA3 -0.106 3.856 3.960 0.002 0.000 0.218 180 G C -0.139 174.257 174.900 -0.841 0.000 0.978 180 G CA -0.459 43.868 45.100 -1.287 0.000 0.825 180 G HN 0.336 nan 8.290 nan 0.000 0.546 181 Y N 1.632 121.668 120.300 -0.440 0.000 2.411 181 Y HA 0.481 5.032 4.550 0.002 0.000 0.333 181 Y C 0.735 176.626 175.900 -0.014 0.000 1.186 181 Y CA -0.422 57.631 58.100 -0.078 0.000 1.381 181 Y CB 0.646 39.094 38.460 -0.021 0.000 1.273 181 Y HN 0.113 nan 8.280 nan 0.000 0.546 182 N N 4.528 123.356 118.700 0.213 0.000 2.406 182 N HA 0.162 4.903 4.740 0.002 0.000 0.251 182 N C -2.160 173.466 175.510 0.193 0.000 1.069 182 N CA -2.227 50.919 53.050 0.159 0.000 0.947 182 N CB 1.207 39.778 38.487 0.141 0.000 1.111 182 N HN 0.271 nan 8.380 nan 0.000 0.497 183 P HA -0.139 nan 4.420 nan 0.000 0.218 183 P C 0.812 178.284 177.300 0.287 0.000 1.146 183 P CA 1.166 64.433 63.100 0.278 0.000 0.813 183 P CB 0.390 32.239 31.700 0.249 0.000 0.778 184 K N -0.941 119.579 120.400 0.201 0.000 2.362 184 K HA -0.025 4.296 4.320 0.002 0.000 0.200 184 K C 1.646 178.359 176.600 0.189 0.000 1.046 184 K CA 1.554 57.953 56.287 0.187 0.000 0.952 184 K CB -1.470 31.111 32.500 0.135 0.000 0.753 184 K HN 0.330 nan 8.250 nan 0.000 0.466 185 T N -2.415 112.243 114.554 0.174 0.000 3.122 185 T HA 0.186 4.537 4.350 0.002 0.000 0.250 185 T C 0.484 175.252 174.700 0.115 0.000 1.067 185 T CA -0.405 61.785 62.100 0.149 0.000 0.966 185 T CB 0.041 68.994 68.868 0.141 0.000 1.002 185 T HN -0.237 nan 8.240 nan 0.000 0.542 186 V N 3.095 123.080 119.914 0.117 0.000 2.384 186 V HA 0.442 4.563 4.120 0.002 0.000 0.287 186 V C -2.612 173.443 176.094 -0.065 0.000 1.020 186 V CA -2.388 59.882 62.300 -0.050 0.000 0.850 186 V CB 1.579 33.288 31.823 -0.190 0.000 0.987 186 V HN 0.159 nan 8.190 nan 0.000 0.436 187 P HA 0.333 nan 4.420 nan 0.000 0.280 187 P C -0.994 176.190 177.300 -0.195 0.000 1.244 187 P CA -0.076 62.986 63.100 -0.064 0.000 0.784 187 P CB 0.305 31.687 31.700 -0.529 0.000 0.913 188 F N 2.206 122.297 119.950 0.236 0.000 2.375 188 F HA 0.304 4.832 4.527 0.002 0.000 0.361 188 F C -0.063 176.027 175.800 0.483 0.000 1.117 188 F CA -0.622 57.558 58.000 0.300 0.000 1.037 188 F CB 1.100 40.267 39.000 0.278 0.000 1.192 188 F HN -0.043 nan 8.300 nan 0.000 0.452 189 V N 5.632 125.793 119.914 0.411 0.000 2.357 189 V HA 0.390 4.511 4.120 0.002 0.000 0.284 189 V C -2.233 173.983 176.094 0.203 0.000 1.018 189 V CA -2.041 60.458 62.300 0.331 0.000 0.841 189 V CB 1.369 33.282 31.823 0.150 0.000 0.991 189 V HN 0.435 nan 8.190 nan 0.000 0.437 190 P HA 0.489 nan 4.420 nan 0.000 0.282 190 P C -0.652 176.608 177.300 -0.067 0.000 1.262 190 P CA 0.051 63.015 63.100 -0.227 0.000 0.773 190 P CB 1.473 32.712 31.700 -0.768 0.000 0.879 191 I N -1.009 119.541 120.570 -0.032 0.000 3.352 191 I HA 0.714 4.885 4.170 0.002 0.000 0.316 191 I C -1.158 174.987 176.117 0.047 0.000 1.214 191 I CA -1.245 60.113 61.300 0.097 0.000 0.934 191 I CB 2.291 40.323 38.000 0.054 0.000 1.310 191 I HN 0.200 nan 8.210 nan 0.000 0.475 192 S N 0.574 116.363 115.700 0.148 0.000 2.721 192 S HA 0.513 4.984 4.470 0.002 0.000 0.264 192 S C 0.547 175.210 174.600 0.105 0.000 1.161 192 S CA -0.005 58.284 58.200 0.149 0.000 1.113 192 S CB 0.865 64.244 63.200 0.298 0.000 1.079 192 S HN 1.088 nan 8.310 nan 0.000 0.479 193 G N 3.577 112.430 108.800 0.089 0.000 2.448 193 G HA2 -0.131 3.830 3.960 0.002 0.000 0.219 193 G HA3 -0.131 3.830 3.960 0.002 0.000 0.219 193 G C 1.136 176.115 174.900 0.132 0.000 1.127 193 G CA 0.389 45.513 45.100 0.040 0.000 0.766 193 G HN 0.737 nan 8.290 nan 0.000 0.552 194 W N 1.278 122.613 121.300 0.058 0.000 2.441 194 W HA 0.063 4.724 4.660 0.002 0.000 0.302 194 W C 1.369 177.962 176.519 0.122 0.000 1.191 194 W CA 0.884 58.294 57.345 0.109 0.000 1.327 194 W CB 0.004 29.519 29.460 0.092 0.000 1.128 194 W HN 0.155 nan 8.180 nan 0.000 0.522 195 N N -0.343 118.573 118.700 0.361 0.000 2.353 195 N HA 0.052 4.794 4.740 0.002 0.000 0.185 195 N C 1.442 177.032 175.510 0.133 0.000 1.098 195 N CA 1.262 54.463 53.050 0.252 0.000 0.872 195 N CB 0.165 38.819 38.487 0.278 0.000 0.970 195 N HN 0.240 nan 8.380 nan 0.000 0.467 196 G N 1.389 110.225 108.800 0.061 0.000 2.159 196 G HA2 -0.253 3.708 3.960 0.002 0.000 0.256 196 G HA3 -0.253 3.708 3.960 0.002 0.000 0.256 196 G C -0.648 174.242 174.900 -0.017 0.000 0.977 196 G CA 0.009 45.079 45.100 -0.051 0.000 0.652 196 G HN 0.341 nan 8.290 nan 0.000 0.531 197 D N 1.037 121.473 120.400 0.060 0.000 2.450 197 D HA 0.400 5.042 4.640 0.002 0.000 0.247 197 D C 1.199 177.529 176.300 0.049 0.000 1.162 197 D CA 0.437 54.461 54.000 0.040 0.000 0.879 197 D CB 0.286 41.162 40.800 0.126 0.000 1.163 197 D HN 0.206 nan 8.370 nan 0.000 0.472 198 N N 1.808 120.509 118.700 0.002 0.000 2.708 198 N HA -0.208 4.534 4.740 0.002 0.000 0.251 198 N C 0.427 175.970 175.510 0.056 0.000 1.123 198 N CA 0.562 53.643 53.050 0.051 0.000 0.739 198 N CB -0.396 38.121 38.487 0.049 0.000 1.113 198 N HN 0.476 nan 8.380 nan 0.000 0.561 199 M N -0.337 119.261 119.600 -0.002 0.000 2.142 199 M HA 0.173 4.654 4.480 0.002 0.000 0.256 199 M C 2.115 178.429 176.300 0.024 0.000 1.098 199 M CA 1.301 56.570 55.300 -0.052 0.000 1.151 199 M CB -0.344 32.092 32.600 -0.272 0.000 1.299 199 M HN 0.164 nan 8.290 nan 0.000 0.431 200 I N -1.751 118.848 120.570 0.049 0.000 4.032 200 I HA 0.067 4.238 4.170 0.002 0.000 0.313 200 I C -0.080 176.078 176.117 0.067 0.000 1.272 200 I CA 0.117 61.462 61.300 0.075 0.000 1.307 200 I CB 0.662 38.714 38.000 0.085 0.000 1.155 200 I HN 0.196 nan 8.210 nan 0.000 0.431 201 E N 1.187 121.419 120.200 0.053 0.000 2.256 201 E HA 0.634 4.985 4.350 0.002 0.000 0.267 201 E C -0.619 175.992 176.600 0.019 0.000 0.892 201 E CA -0.804 55.615 56.400 0.032 0.000 0.775 201 E CB 2.267 31.977 29.700 0.017 0.000 1.207 201 E HN 0.128 nan 8.360 nan 0.000 0.420 202 A N 1.741 124.568 122.820 0.010 0.000 2.483 202 A HA 0.167 4.489 4.320 0.002 0.000 0.238 202 A C 0.412 177.950 177.584 -0.076 0.000 1.070 202 A CA 0.029 52.067 52.037 0.001 0.000 0.770 202 A CB 0.533 19.530 19.000 -0.005 0.000 1.008 202 A HN 0.506 nan 8.150 nan 0.000 0.497 203 T N -0.345 114.123 114.554 -0.144 0.000 2.868 203 T HA 0.385 4.737 4.350 0.002 0.000 0.292 203 T C 1.280 175.788 174.700 -0.321 0.000 1.028 203 T CA 0.492 62.401 62.100 -0.320 0.000 1.059 203 T CB 0.354 68.837 68.868 -0.642 0.000 0.991 203 T HN 1.078 nan 8.240 nan 0.000 0.531 204 T N 0.184 114.524 114.554 -0.357 0.000 3.084 204 T HA 0.265 4.617 4.350 0.002 0.000 0.270 204 T C 0.968 175.449 174.700 -0.364 0.000 1.008 204 T CA -0.269 61.659 62.100 -0.288 0.000 0.900 204 T CB -0.368 68.386 68.868 -0.190 0.000 1.084 204 T HN 0.608 nan 8.240 nan 0.000 0.538 205 N N 1.280 119.612 118.700 -0.612 0.000 2.280 205 N HA 0.441 5.182 4.740 0.002 0.000 0.192 205 N C 0.225 175.367 175.510 -0.613 0.000 1.109 205 N CA 0.084 52.722 53.050 -0.687 0.000 0.855 205 N CB 0.507 38.302 38.487 -1.153 0.000 0.974 205 N HN 0.484 nan 8.380 nan 0.000 0.482 206 A N 0.586 123.017 122.820 -0.649 0.000 2.855 206 A HA 0.394 4.716 4.320 0.002 0.000 0.313 206 A C -2.115 175.083 177.584 -0.643 0.000 1.173 206 A CA -1.084 50.551 52.037 -0.670 0.000 0.753 206 A CB 0.818 19.220 19.000 -0.996 0.000 1.200 206 A HN -0.081 nan 8.150 nan 0.000 0.442 207 P HA -0.155 nan 4.420 nan 0.000 0.218 207 P C 1.571 178.810 177.300 -0.101 0.000 1.148 207 P CA 1.241 64.247 63.100 -0.158 0.000 0.822 207 P CB -0.045 31.639 31.700 -0.026 0.000 0.784 208 W N -1.600 119.741 121.300 0.069 0.000 2.525 208 W HA -0.049 4.612 4.660 0.002 0.000 0.259 208 W C 0.162 176.759 176.519 0.131 0.000 1.253 208 W CA -0.285 57.114 57.345 0.089 0.000 1.262 208 W CB -1.678 27.847 29.460 0.108 0.000 1.122 208 W HN -0.028 nan 8.180 nan 0.000 0.607 209 Y N 4.629 124.520 120.300 -0.683 0.000 2.587 209 Y HA 0.106 4.657 4.550 0.002 0.000 0.344 209 Y C 1.206 176.988 175.900 -0.198 0.000 1.061 209 Y CA -0.307 57.454 58.100 -0.564 0.000 1.370 209 Y CB 0.546 38.422 38.460 -0.973 0.000 1.163 209 Y HN -0.227 nan 8.280 nan 0.000 0.527 210 K N 4.413 124.575 120.400 -0.396 0.000 2.367 210 K HA 0.364 4.685 4.320 0.002 0.000 0.194 210 K C 0.703 176.913 176.600 -0.650 0.000 1.027 210 K CA 0.665 56.712 56.287 -0.400 0.000 1.075 210 K CB -0.101 32.315 32.500 -0.139 0.000 0.845 210 K HN 0.931 nan 8.250 nan 0.000 0.529 211 G N 1.415 109.466 108.800 -1.248 0.000 2.423 211 G HA2 -0.112 3.850 3.960 0.002 0.000 0.684 211 G HA3 -0.112 3.850 3.960 0.002 0.000 0.684 211 G C -0.923 173.862 174.900 -0.191 0.000 1.309 211 G CA -0.638 43.900 45.100 -0.937 0.000 0.950 211 G HN 0.112 nan 8.290 nan 0.000 0.587 212 W N 0.276 121.647 121.300 0.118 0.000 2.367 212 W HA 0.863 5.524 4.660 0.002 0.000 0.369 212 W C 0.075 176.691 176.519 0.163 0.000 1.276 212 W CA -0.079 57.420 57.345 0.257 0.000 1.415 212 W CB 0.879 30.523 29.460 0.308 0.000 1.306 212 W HN 1.100 nan 8.180 nan 0.000 0.669 213 E N 0.499 121.112 120.200 0.688 0.000 2.416 213 E HA 0.578 4.930 4.350 0.002 0.000 0.280 213 E C -1.844 175.061 176.600 0.508 0.000 1.055 213 E CA -1.152 55.537 56.400 0.482 0.000 0.825 213 E CB 2.279 32.111 29.700 0.219 0.000 1.312 213 E HN 0.528 nan 8.360 nan 0.000 0.452 214 K N 0.690 121.323 120.400 0.388 0.000 2.562 214 K HA 0.407 4.728 4.320 0.002 0.000 0.267 214 K C -1.348 175.378 176.600 0.209 0.000 0.938 214 K CA -0.940 55.520 56.287 0.287 0.000 0.840 214 K CB 2.118 34.775 32.500 0.262 0.000 1.390 214 K HN 0.478 nan 8.250 nan 0.000 0.428 215 E N 1.783 122.084 120.200 0.169 0.000 2.227 215 E HA 0.228 4.580 4.350 0.002 0.000 0.282 215 E C -0.450 176.224 176.600 0.123 0.000 1.015 215 E CA -0.568 55.911 56.400 0.132 0.000 0.823 215 E CB 1.677 31.446 29.700 0.115 0.000 1.081 215 E HN 0.708 nan 8.360 nan 0.000 0.396 216 T N -1.205 113.414 114.554 0.109 0.000 2.888 216 T HA 0.248 4.599 4.350 0.002 0.000 0.288 216 T C 0.894 175.641 174.700 0.080 0.000 1.063 216 T CA -0.962 61.197 62.100 0.099 0.000 1.010 216 T CB 1.402 70.332 68.868 0.103 0.000 1.214 216 T HN 0.518 nan 8.240 nan 0.000 0.533 217 K N 0.094 120.536 120.400 0.070 0.000 2.211 217 K HA 0.126 4.447 4.320 0.002 0.000 0.203 217 K C 2.003 178.634 176.600 0.052 0.000 1.050 217 K CA 1.113 57.435 56.287 0.057 0.000 0.945 217 K CB -0.443 32.087 32.500 0.050 0.000 0.732 217 K HN 0.531 nan 8.250 nan 0.000 0.451 218 A N 1.130 123.983 122.820 0.055 0.000 2.132 218 A HA 0.385 4.706 4.320 0.002 0.000 0.213 218 A C 0.988 178.601 177.584 0.048 0.000 1.154 218 A CA 0.674 52.739 52.037 0.047 0.000 0.753 218 A CB 0.054 19.082 19.000 0.047 0.000 0.826 218 A HN 0.593 nan 8.150 nan 0.000 0.469 219 G N -2.175 106.660 108.800 0.058 0.000 2.367 219 G HA2 0.369 4.330 3.960 0.002 0.000 0.272 219 G HA3 0.369 4.330 3.960 0.002 0.000 0.272 219 G C -1.508 173.436 174.900 0.074 0.000 1.271 219 G CA -0.013 45.121 45.100 0.057 0.000 0.893 219 G HN 0.465 nan 8.290 nan 0.000 0.485 220 V N 0.507 120.462 119.914 0.069 0.000 2.394 220 V HA 0.608 4.729 4.120 0.002 0.000 0.282 220 V C 0.162 176.307 176.094 0.085 0.000 1.031 220 V CA -0.610 61.742 62.300 0.086 0.000 0.881 220 V CB 1.172 33.037 31.823 0.071 0.000 0.982 220 V HN 0.650 nan 8.190 nan 0.000 0.451 221 V N 5.764 125.760 119.914 0.137 0.000 2.483 221 V HA 0.544 4.666 4.120 0.002 0.000 0.295 221 V C 0.045 176.191 176.094 0.086 0.000 1.035 221 V CA -0.721 61.664 62.300 0.143 0.000 0.896 221 V CB 1.710 33.687 31.823 0.256 0.000 0.986 221 V HN 0.872 nan 8.190 nan 0.000 0.447 222 K N 2.154 122.443 120.400 -0.185 0.000 2.400 222 K HA 0.900 5.221 4.320 0.002 0.000 0.246 222 K C -0.138 175.806 176.600 -1.092 0.000 0.995 222 K CA -0.685 55.235 56.287 -0.613 0.000 0.840 222 K CB 2.690 34.976 32.500 -0.356 0.000 1.293 222 K HN 0.914 nan 8.250 nan 0.000 0.445 223 G N 0.128 107.862 108.800 -1.777 0.000 2.488 223 G HA2 0.230 4.191 3.960 0.002 0.000 0.301 223 G HA3 0.230 4.191 3.960 0.002 0.000 0.301 223 G C -0.690 173.549 174.900 -1.102 0.000 1.339 223 G CA -0.469 43.865 45.100 -1.277 0.000 0.803 223 G HN 0.361 nan 8.290 nan 0.000 0.482 224 K N -0.925 119.305 120.400 -0.283 0.000 2.443 224 K HA 0.204 4.525 4.320 0.002 0.000 0.200 224 K C 1.353 178.250 176.600 0.495 0.000 1.278 224 K CA 1.092 57.423 56.287 0.074 0.000 0.925 224 K CB 0.401 32.923 32.500 0.038 0.000 1.225 224 K HN 0.742 nan 8.250 nan 0.000 0.514 225 T N -0.723 114.109 114.554 0.463 0.000 2.912 225 T HA 0.289 4.640 4.350 0.002 0.000 0.280 225 T C 1.193 176.124 174.700 0.385 0.000 0.989 225 T CA -0.712 61.613 62.100 0.374 0.000 0.995 225 T CB 1.309 70.307 68.868 0.217 0.000 1.077 225 T HN -0.097 nan 8.240 nan 0.000 0.531 226 L N 0.826 122.159 121.223 0.184 0.000 2.093 226 L HA 0.177 4.519 4.340 0.002 0.000 0.208 226 L C 2.184 179.112 176.870 0.097 0.000 1.085 226 L CA 1.426 56.308 54.840 0.071 0.000 0.755 226 L CB -1.373 40.704 42.059 0.030 0.000 0.904 226 L HN 0.779 nan 8.230 nan 0.000 0.435 227 L N -0.338 120.967 121.223 0.137 0.000 2.083 227 L HA -0.200 4.141 4.340 0.002 0.000 0.209 227 L C 2.361 179.355 176.870 0.207 0.000 1.083 227 L CA 1.761 56.700 54.840 0.165 0.000 0.752 227 L CB -0.532 41.613 42.059 0.144 0.000 0.899 227 L HN 0.390 nan 8.230 nan 0.000 0.433 228 E N -0.824 119.542 120.200 0.276 0.000 2.152 228 E HA -0.151 4.201 4.350 0.002 0.000 0.192 228 E C 2.189 179.040 176.600 0.418 0.000 0.983 228 E CA 0.895 57.519 56.400 0.373 0.000 0.818 228 E CB -0.258 29.721 29.700 0.466 0.000 0.758 228 E HN 0.635 nan 8.360 nan 0.000 0.467 229 A N 1.197 124.135 122.820 0.196 0.000 1.902 229 A HA -0.165 4.156 4.320 0.002 0.000 0.217 229 A C 2.156 179.681 177.584 -0.099 0.000 1.181 229 A CA 1.047 52.863 52.037 -0.369 0.000 0.623 229 A CB -0.504 18.022 19.000 -0.791 0.000 0.818 229 A HN 0.126 nan 8.150 nan 0.000 0.443 230 I N -0.576 120.014 120.570 0.034 0.000 2.252 230 I HA -0.214 3.957 4.170 0.002 0.000 0.245 230 I C 2.186 178.429 176.117 0.211 0.000 1.102 230 I CA 1.807 63.176 61.300 0.114 0.000 1.385 230 I CB -0.355 37.766 38.000 0.202 0.000 1.064 230 I HN 0.318 nan 8.210 nan 0.000 0.414 231 D N 0.904 121.441 120.400 0.228 0.000 2.263 231 D HA -0.120 4.522 4.640 0.002 0.000 0.208 231 D C 1.911 178.348 176.300 0.227 0.000 0.971 231 D CA 1.040 55.177 54.000 0.227 0.000 0.867 231 D CB 0.138 41.026 40.800 0.147 0.000 0.929 231 D HN 0.311 nan 8.370 nan 0.000 0.492 232 A N -0.317 122.641 122.820 0.230 0.000 2.251 232 A HA 0.183 4.504 4.320 0.002 0.000 0.209 232 A C 0.849 178.555 177.584 0.203 0.000 1.187 232 A CA -0.259 51.916 52.037 0.231 0.000 0.823 232 A CB -0.471 18.729 19.000 0.333 0.000 0.846 232 A HN 0.229 nan 8.150 nan 0.000 0.486 233 I N 1.355 122.058 120.570 0.220 0.000 2.752 233 I HA -0.047 4.125 4.170 0.002 0.000 0.287 233 I C 0.273 176.513 176.117 0.204 0.000 1.188 233 I CA 0.222 61.609 61.300 0.144 0.000 1.427 233 I CB 0.593 38.617 38.000 0.040 0.000 1.365 233 I HN 0.353 nan 8.210 nan 0.000 0.585 234 E N 5.145 125.420 120.200 0.125 0.000 2.313 234 E HA 0.077 4.428 4.350 0.002 0.000 0.276 234 E C -0.391 176.278 176.600 0.115 0.000 1.031 234 E CA -0.673 55.809 56.400 0.136 0.000 0.857 234 E CB 0.750 30.508 29.700 0.096 0.000 1.040 234 E HN 0.330 nan 8.360 nan 0.000 0.408 235 Q N 4.425 124.329 119.800 0.173 0.000 2.247 235 Q HA 0.035 4.376 4.340 0.002 0.000 0.288 235 Q C -2.142 173.894 176.000 0.060 0.000 1.079 235 Q CA -0.669 55.220 55.803 0.144 0.000 0.932 235 Q CB 0.374 29.214 28.738 0.170 0.000 1.133 235 Q HN 0.212 nan 8.270 nan 0.000 0.377 236 P HA 0.238 nan 4.420 nan 0.000 0.287 236 P C -1.306 175.994 177.300 -0.001 0.000 1.270 236 P CA -0.675 62.424 63.100 -0.001 0.000 0.844 236 P CB 1.421 33.106 31.700 -0.026 0.000 1.068 237 S N 2.300 117.992 115.700 -0.013 0.000 2.513 237 S HA 0.393 4.864 4.470 0.002 0.000 0.276 237 S C 0.305 174.883 174.600 -0.037 0.000 1.254 237 S CA -0.869 57.320 58.200 -0.019 0.000 1.053 237 S CB 0.595 63.779 63.200 -0.026 0.000 0.958 237 S HN 0.239 nan 8.310 nan 0.000 0.491 238 R N 3.060 123.542 120.500 -0.031 0.000 2.349 238 R HA 0.367 4.708 4.340 0.002 0.000 0.299 238 R C -2.127 174.141 176.300 -0.054 0.000 1.027 238 R CA -2.553 53.522 56.100 -0.043 0.000 0.958 238 R CB -0.124 30.157 30.300 -0.032 0.000 1.047 238 R HN 0.584 nan 8.270 nan 0.000 0.468 239 P HA 0.043 nan 4.420 nan 0.000 0.249 239 P C 0.089 177.356 177.300 -0.055 0.000 1.686 239 P CA 0.115 63.169 63.100 -0.076 0.000 0.873 239 P CB -0.000 31.647 31.700 -0.087 0.000 1.828 240 T N -0.314 114.211 114.554 -0.048 0.000 2.867 240 T HA -0.066 4.285 4.350 0.002 0.000 0.268 240 T C 1.061 175.737 174.700 -0.040 0.000 1.057 240 T CA 1.298 63.373 62.100 -0.041 0.000 1.136 240 T CB -0.145 68.702 68.868 -0.034 0.000 0.874 240 T HN 0.297 nan 8.240 nan 0.000 0.466 241 D N 0.745 121.118 120.400 -0.044 0.000 2.340 241 D HA 0.134 4.775 4.640 0.002 0.000 0.217 241 D C 0.510 176.782 176.300 -0.047 0.000 1.081 241 D CA 0.170 54.145 54.000 -0.042 0.000 0.842 241 D CB 0.408 41.184 40.800 -0.040 0.000 0.934 241 D HN 0.389 nan 8.370 nan 0.000 0.511 242 K N 1.363 121.730 120.400 -0.055 0.000 2.098 242 K HA 0.312 4.633 4.320 0.002 0.000 0.257 242 K C -2.429 174.186 176.600 0.026 0.000 0.999 242 K CA -1.609 54.642 56.287 -0.061 0.000 0.924 242 K CB 0.599 33.015 32.500 -0.140 0.000 1.028 242 K HN -0.190 nan 8.250 nan 0.000 0.466 243 P HA -0.079 nan 4.420 nan 0.000 0.269 243 P C -0.804 176.551 177.300 0.092 0.000 1.217 243 P CA -0.368 62.792 63.100 0.100 0.000 0.783 243 P CB 0.377 32.166 31.700 0.147 0.000 0.898 244 L N 2.944 124.153 121.223 -0.023 0.000 2.453 244 L HA 0.221 4.562 4.340 0.002 0.000 0.272 244 L C -0.065 176.712 176.870 -0.155 0.000 1.182 244 L CA 0.993 55.781 54.840 -0.087 0.000 0.858 244 L CB -0.284 41.693 42.059 -0.137 0.000 1.120 244 L HN 0.228 nan 8.230 nan 0.000 0.474 245 R N 6.369 126.774 120.500 -0.159 0.000 2.510 245 R HA 0.476 4.817 4.340 0.002 0.000 0.294 245 R C -1.669 174.524 176.300 -0.178 0.000 1.056 245 R CA -0.467 55.494 56.100 -0.231 0.000 0.918 245 R CB 1.430 31.553 30.300 -0.295 0.000 1.187 245 R HN 0.784 nan 8.270 nan 0.000 0.437 246 L N 5.003 126.120 121.223 -0.177 0.000 2.492 246 L HA 0.452 4.793 4.340 0.002 0.000 0.258 246 L C -2.599 174.237 176.870 -0.056 0.000 1.028 246 L CA -1.746 53.032 54.840 -0.103 0.000 0.900 246 L CB 2.500 44.499 42.059 -0.101 0.000 1.191 246 L HN 0.239 nan 8.230 nan 0.000 0.459 247 P HA 0.133 nan 4.420 nan 0.000 0.271 247 P C -0.745 176.599 177.300 0.074 0.000 1.216 247 P CA 0.147 63.215 63.100 -0.054 0.000 0.771 247 P CB 0.648 32.295 31.700 -0.089 0.000 0.864 248 L N 3.605 124.898 121.223 0.117 0.000 2.349 248 L HA 0.207 4.549 4.340 0.002 0.000 0.275 248 L C 1.496 178.413 176.870 0.079 0.000 1.115 248 L CA 0.054 54.968 54.840 0.123 0.000 0.820 248 L CB 0.496 42.630 42.059 0.126 0.000 1.135 248 L HN 0.460 nan 8.230 nan 0.000 0.445 249 Q N 0.779 120.615 119.800 0.061 0.000 2.390 249 Q HA 0.162 4.504 4.340 0.002 0.000 0.216 249 Q C -0.493 175.490 176.000 -0.027 0.000 0.916 249 Q CA 0.563 56.385 55.803 0.030 0.000 0.911 249 Q CB 0.903 29.669 28.738 0.047 0.000 1.035 249 Q HN 0.640 nan 8.270 nan 0.000 0.541 250 D N -0.883 119.483 120.400 -0.057 0.000 2.609 250 D HA 0.353 4.994 4.640 0.002 0.000 0.239 250 D C -1.386 174.749 176.300 -0.274 0.000 1.229 250 D CA -0.396 53.470 54.000 -0.222 0.000 0.808 250 D CB 2.859 43.465 40.800 -0.323 0.000 1.448 250 D HN -0.236 nan 8.370 nan 0.000 0.433 251 V N 1.770 121.419 119.914 -0.441 0.000 2.524 251 V HA 0.354 4.475 4.120 0.002 0.000 0.297 251 V C -1.305 174.535 176.094 -0.422 0.000 1.035 251 V CA -0.676 61.426 62.300 -0.331 0.000 0.867 251 V CB 1.028 32.705 31.823 -0.244 0.000 1.004 251 V HN 0.425 nan 8.190 nan 0.000 0.426 252 Y N 2.294 122.533 120.300 -0.102 0.000 2.487 252 Y HA 0.594 5.145 4.550 0.001 0.000 0.337 252 Y C 0.264 176.114 175.900 -0.085 0.000 1.076 252 Y CA -0.998 57.054 58.100 -0.079 0.000 1.115 252 Y CB 1.838 40.260 38.460 -0.063 0.000 1.235 252 Y HN 0.490 nan 8.280 nan 0.000 0.468 253 K N 3.655 124.114 120.400 0.098 0.000 2.389 253 K HA 0.445 4.766 4.320 0.002 0.000 0.261 253 K C -1.601 175.024 176.600 0.041 0.000 1.014 253 K CA -0.370 55.936 56.287 0.031 0.000 0.920 253 K CB 0.283 32.784 32.500 0.001 0.000 1.149 253 K HN 0.549 nan 8.250 nan 0.000 0.444 254 I N 3.580 124.163 120.570 0.022 0.000 2.336 254 I HA 0.232 4.403 4.170 0.002 0.000 0.292 254 I C 1.024 177.139 176.117 -0.004 0.000 0.991 254 I CA -0.601 60.701 61.300 0.004 0.000 1.227 254 I CB 0.907 38.898 38.000 -0.016 0.000 1.366 254 I HN 0.730 nan 8.210 nan 0.000 0.466 255 G N 3.512 112.309 108.800 -0.005 0.000 2.353 255 G HA2 0.350 4.311 3.960 0.002 0.000 0.239 255 G HA3 0.350 4.311 3.960 0.002 0.000 0.239 255 G C 1.002 175.898 174.900 -0.007 0.000 1.295 255 G CA 0.387 45.484 45.100 -0.005 0.000 0.884 255 G HN 1.189 nan 8.290 nan 0.000 0.537 256 G N 1.291 110.088 108.800 -0.005 0.000 2.212 256 G HA2 -0.326 3.636 3.960 0.002 0.000 0.266 256 G HA3 -0.326 3.636 3.960 0.002 0.000 0.266 256 G C 1.048 175.946 174.900 -0.003 0.000 0.978 256 G CA 0.862 45.960 45.100 -0.004 0.000 0.632 256 G HN 0.711 nan 8.290 nan 0.000 0.537 257 I N -0.805 119.763 120.570 -0.004 0.000 4.033 257 I HA 0.494 4.666 4.170 0.002 0.000 0.296 257 I C 1.712 177.827 176.117 -0.003 0.000 1.210 257 I CA 0.934 62.233 61.300 -0.002 0.000 1.341 257 I CB 0.658 38.655 38.000 -0.006 0.000 1.369 257 I HN 0.950 nan 8.210 nan 0.000 0.453 258 G N 0.885 109.681 108.800 -0.008 0.000 2.408 258 G HA2 -0.163 3.798 3.960 0.002 0.000 0.204 258 G HA3 -0.163 3.798 3.960 0.002 0.000 0.204 258 G C -0.331 174.555 174.900 -0.024 0.000 1.186 258 G CA -0.368 44.724 45.100 -0.014 0.000 1.139 258 G HN 0.002 nan 8.290 nan 0.000 0.563 259 T N 0.858 115.386 114.554 -0.043 0.000 2.780 259 T HA 0.527 4.878 4.350 0.002 0.000 0.294 259 T C -0.084 174.557 174.700 -0.099 0.000 0.949 259 T CA 0.095 62.149 62.100 -0.077 0.000 1.074 259 T CB 1.488 70.285 68.868 -0.119 0.000 0.910 259 T HN 1.082 nan 8.240 nan 0.000 0.501 260 V N 7.727 127.590 119.914 -0.085 0.000 2.327 260 V HA 0.313 4.434 4.120 0.002 0.000 0.272 260 V C -2.115 173.902 176.094 -0.128 0.000 1.019 260 V CA -1.786 60.448 62.300 -0.110 0.000 0.814 260 V CB 1.208 33.024 31.823 -0.012 0.000 1.040 260 V HN 0.708 nan 8.190 nan 0.000 0.440 261 P HA 0.441 nan 4.420 nan 0.000 0.276 261 P C -0.928 176.263 177.300 -0.181 0.000 1.244 261 P CA -0.263 62.652 63.100 -0.309 0.000 0.801 261 P CB 2.440 33.889 31.700 -0.419 0.000 1.006 262 V N 0.934 120.875 119.914 0.045 0.000 2.638 262 V HA 0.824 4.945 4.120 0.002 0.000 0.306 262 V C 0.500 176.698 176.094 0.173 0.000 1.052 262 V CA -0.191 62.209 62.300 0.167 0.000 0.885 262 V CB 1.750 33.713 31.823 0.233 0.000 0.999 262 V HN 1.014 nan 8.190 nan 0.000 0.424 263 G N 3.239 112.162 108.800 0.206 0.000 2.548 263 G HA2 0.558 4.519 3.960 0.002 0.000 0.301 263 G HA3 0.558 4.519 3.960 0.002 0.000 0.301 263 G C -1.803 173.163 174.900 0.109 0.000 1.349 263 G CA -0.907 44.283 45.100 0.150 0.000 0.792 263 G HN 0.606 nan 8.290 nan 0.000 0.481 264 R N 0.111 120.649 120.500 0.064 0.000 2.294 264 R HA 0.537 4.878 4.340 0.002 0.000 0.319 264 R C -0.554 175.744 176.300 -0.004 0.000 0.984 264 R CA -0.475 55.641 56.100 0.027 0.000 0.861 264 R CB 1.424 31.734 30.300 0.017 0.000 1.104 264 R HN 0.261 nan 8.270 nan 0.000 0.451 265 V N 5.919 125.818 119.914 -0.025 0.000 2.421 265 V HA 0.002 4.123 4.120 0.002 0.000 0.271 265 V C 0.934 176.998 176.094 -0.051 0.000 1.031 265 V CA 0.363 62.628 62.300 -0.057 0.000 1.032 265 V CB 1.053 32.833 31.823 -0.072 0.000 1.009 265 V HN 0.862 nan 8.190 nan 0.000 0.477 266 E N 2.698 122.864 120.200 -0.056 0.000 2.166 266 E HA 0.057 4.408 4.350 0.002 0.000 0.192 266 E C 0.920 177.501 176.600 -0.032 0.000 0.967 266 E CA 0.889 57.263 56.400 -0.043 0.000 0.840 266 E CB 0.510 30.181 29.700 -0.049 0.000 0.795 266 E HN 0.828 nan 8.360 nan 0.000 0.470 267 T N -2.486 112.054 114.554 -0.024 0.000 2.896 267 T HA 0.606 4.957 4.350 0.002 0.000 0.297 267 T C 0.580 175.272 174.700 -0.013 0.000 1.108 267 T CA -0.295 61.812 62.100 0.011 0.000 1.004 267 T CB 2.643 71.596 68.868 0.141 0.000 1.159 267 T HN 0.276 nan 8.240 nan 0.000 0.499 268 G N 0.259 109.051 108.800 -0.014 0.000 2.645 268 G HA2 0.073 4.034 3.960 0.002 0.000 0.246 268 G HA3 0.073 4.034 3.960 0.002 0.000 0.246 268 G C -0.807 174.058 174.900 -0.059 0.000 1.322 268 G CA -0.240 44.840 45.100 -0.033 0.000 0.898 268 G HN 1.663 nan 8.290 nan 0.000 0.573 269 V N 0.189 120.058 119.914 -0.074 0.000 2.888 269 V HA 0.670 4.792 4.120 0.002 0.000 0.309 269 V C 0.116 176.138 176.094 -0.120 0.000 1.114 269 V CA -0.380 61.868 62.300 -0.087 0.000 0.940 269 V CB 1.921 33.704 31.823 -0.067 0.000 1.021 269 V HN 0.974 nan 8.190 nan 0.000 0.426 270 I N 3.779 124.260 120.570 -0.149 0.000 2.377 270 I HA 0.607 4.779 4.170 0.002 0.000 0.293 270 I C -0.531 175.496 176.117 -0.150 0.000 0.987 270 I CA -0.197 60.980 61.300 -0.207 0.000 1.185 270 I CB 1.075 38.866 38.000 -0.348 0.000 1.341 270 I HN 0.670 nan 8.210 nan 0.000 0.455 271 K N 7.708 128.032 120.400 -0.127 0.000 2.482 271 K HA 0.551 4.872 4.320 0.002 0.000 0.257 271 K C -2.719 173.845 176.600 -0.059 0.000 0.969 271 K CA -1.733 54.508 56.287 -0.077 0.000 0.842 271 K CB 1.905 34.372 32.500 -0.055 0.000 1.359 271 K HN 0.328 nan 8.250 nan 0.000 0.441 272 P HA 0.043 nan 4.420 nan 0.000 0.276 272 P C 0.337 177.633 177.300 -0.005 0.000 1.230 272 P CA 0.497 63.596 63.100 -0.002 0.000 0.776 272 P CB 1.014 32.722 31.700 0.014 0.000 0.888 273 G N 1.978 110.780 108.800 0.003 0.000 2.238 273 G HA2 -0.201 3.761 3.960 0.002 0.000 0.217 273 G HA3 -0.201 3.761 3.960 0.002 0.000 0.217 273 G C 0.206 175.100 174.900 -0.010 0.000 0.996 273 G CA -0.291 44.809 45.100 -0.000 0.000 0.632 273 G HN 0.449 nan 8.290 nan 0.000 0.503 274 M N 0.979 120.564 119.600 -0.026 0.000 2.240 274 M HA 0.491 4.972 4.480 0.002 0.000 0.333 274 M C 0.310 176.593 176.300 -0.028 0.000 1.110 274 M CA 0.006 55.282 55.300 -0.041 0.000 1.173 274 M CB 1.504 34.058 32.600 -0.076 0.000 1.458 274 M HN -0.071 nan 8.290 nan 0.000 0.458 275 V N 3.613 123.508 119.914 -0.032 0.000 2.347 275 V HA 0.415 4.536 4.120 0.002 0.000 0.280 275 V C -0.130 175.932 176.094 -0.052 0.000 1.021 275 V CA -0.614 61.675 62.300 -0.019 0.000 0.847 275 V CB 1.240 33.057 31.823 -0.009 0.000 0.990 275 V HN 0.698 nan 8.190 nan 0.000 0.444 276 V N 2.614 122.490 119.914 -0.065 0.000 2.994 276 V HA 0.846 4.967 4.120 0.002 0.000 0.318 276 V C -0.130 175.867 176.094 -0.161 0.000 1.085 276 V CA -0.393 61.811 62.300 -0.160 0.000 0.998 276 V CB 2.213 33.872 31.823 -0.274 0.000 1.063 276 V HN 0.689 nan 8.190 nan 0.000 0.447 277 T N 2.001 116.407 114.554 -0.248 0.000 2.893 277 T HA 0.719 5.070 4.350 0.002 0.000 0.291 277 T C -1.187 173.320 174.700 -0.321 0.000 1.028 277 T CA 0.044 62.050 62.100 -0.157 0.000 0.995 277 T CB 1.318 70.142 68.868 -0.074 0.000 1.051 277 T HN 0.520 nan 8.240 nan 0.000 0.470 278 F N 1.802 121.758 119.950 0.009 0.000 2.426 278 F HA 0.679 5.207 4.527 0.001 0.000 0.348 278 F C 0.546 176.341 175.800 -0.008 0.000 1.124 278 F CA -0.803 57.201 58.000 0.007 0.000 1.008 278 F CB 1.209 40.220 39.000 0.018 0.000 1.139 278 F HN 0.649 nan 8.300 nan 0.000 0.452 279 A N 4.904 127.790 122.820 0.110 0.000 2.311 279 A HA 0.681 5.002 4.320 0.002 0.000 0.334 279 A C -1.990 175.642 177.584 0.080 0.000 1.139 279 A CA -1.634 50.441 52.037 0.063 0.000 0.830 279 A CB 0.928 19.926 19.000 -0.002 0.000 1.234 279 A HN 0.519 nan 8.150 nan 0.000 0.483 280 P HA 0.056 nan 4.420 nan 0.000 0.249 280 P C 1.095 178.422 177.300 0.046 0.000 1.229 280 P CA 1.027 64.154 63.100 0.044 0.000 0.788 280 P CB 0.341 32.064 31.700 0.038 0.000 1.072 281 A N 1.040 123.896 122.820 0.061 0.000 1.877 281 A HA 0.153 4.474 4.320 0.002 0.000 0.216 281 A C 2.011 179.628 177.584 0.055 0.000 1.186 281 A CA 2.110 54.177 52.037 0.050 0.000 0.620 281 A CB -1.614 17.414 19.000 0.046 0.000 0.822 281 A HN 0.304 nan 8.150 nan 0.000 0.443 282 G N -2.750 106.097 108.800 0.079 0.000 2.176 282 G HA2 -0.157 3.805 3.960 0.002 0.000 0.232 282 G HA3 -0.157 3.805 3.960 0.002 0.000 0.232 282 G C 0.181 175.132 174.900 0.086 0.000 0.986 282 G CA 0.041 45.180 45.100 0.065 0.000 0.643 282 G HN 0.932 nan 8.290 nan 0.000 0.522 283 V N 1.597 121.588 119.914 0.129 0.000 2.655 283 V HA 0.508 4.630 4.120 0.002 0.000 0.300 283 V C 0.858 177.081 176.094 0.214 0.000 1.044 283 V CA 0.950 63.339 62.300 0.148 0.000 1.095 283 V CB 1.291 33.192 31.823 0.129 0.000 0.952 283 V HN 0.353 nan 8.190 nan 0.000 0.485 284 T N 3.498 118.141 114.554 0.148 0.000 2.887 284 T HA 0.712 5.064 4.350 0.002 0.000 0.288 284 T C -0.217 174.564 174.700 0.134 0.000 1.021 284 T CA -0.402 61.773 62.100 0.125 0.000 1.000 284 T CB 1.930 70.833 68.868 0.060 0.000 1.034 284 T HN 0.933 nan 8.240 nan 0.000 0.467 285 T N 0.602 115.235 114.554 0.133 0.000 2.686 285 T HA 0.336 4.688 4.350 0.002 0.000 0.308 285 T C -1.998 172.765 174.700 0.106 0.000 1.667 285 T CA -0.710 61.467 62.100 0.128 0.000 0.987 285 T CB 1.656 70.633 68.868 0.182 0.000 1.652 285 T HN 0.702 nan 8.240 nan 0.000 0.496 286 E N 1.205 121.462 120.200 0.094 0.000 2.231 286 E HA 0.576 4.927 4.350 0.002 0.000 0.277 286 E C -0.824 175.843 176.600 0.112 0.000 0.999 286 E CA -0.670 55.776 56.400 0.075 0.000 0.827 286 E CB 1.298 31.029 29.700 0.052 0.000 1.101 286 E HN 0.417 nan 8.360 nan 0.000 0.393 287 V N 6.438 126.409 119.914 0.095 0.000 2.387 287 V HA 0.017 4.138 4.120 0.002 0.000 0.260 287 V C 1.041 177.198 176.094 0.104 0.000 1.054 287 V CA -0.300 62.083 62.300 0.138 0.000 0.967 287 V CB 0.691 32.547 31.823 0.055 0.000 1.036 287 V HN 0.678 nan 8.190 nan 0.000 0.481 288 K N 3.034 123.507 120.400 0.121 0.000 2.001 288 K HA 0.010 4.332 4.320 0.002 0.000 0.208 288 K C 0.907 177.552 176.600 0.074 0.000 1.048 288 K CA 1.208 57.544 56.287 0.082 0.000 0.932 288 K CB -0.097 32.447 32.500 0.072 0.000 0.715 288 K HN 0.815 nan 8.250 nan 0.000 0.437 289 S N -1.428 114.333 115.700 0.102 0.000 2.588 289 S HA 0.598 5.069 4.470 0.002 0.000 0.269 289 S C -0.922 173.755 174.600 0.127 0.000 1.157 289 S CA -1.079 57.173 58.200 0.085 0.000 0.824 289 S CB 2.033 65.271 63.200 0.063 0.000 1.126 289 S HN -0.177 nan 8.310 nan 0.000 0.464 290 V N 0.997 120.966 119.914 0.093 0.000 2.709 290 V HA 0.665 4.786 4.120 0.002 0.000 0.308 290 V C -0.710 175.433 176.094 0.081 0.000 1.062 290 V CA -0.453 61.913 62.300 0.109 0.000 0.901 290 V CB 1.651 33.501 31.823 0.045 0.000 1.003 290 V HN 0.989 nan 8.190 nan 0.000 0.425 291 E N 3.468 123.725 120.200 0.095 0.000 2.343 291 E HA 0.732 5.083 4.350 0.002 0.000 0.270 291 E C -1.164 175.475 176.600 0.065 0.000 0.895 291 E CA -0.849 55.589 56.400 0.064 0.000 0.767 291 E CB 3.065 32.792 29.700 0.044 0.000 1.248 291 E HN 0.647 nan 8.360 nan 0.000 0.440 292 M N 3.321 122.955 119.600 0.057 0.000 2.238 292 M HA 0.232 4.713 4.480 0.002 0.000 0.278 292 M C -0.272 176.093 176.300 0.108 0.000 1.040 292 M CA -0.050 55.292 55.300 0.070 0.000 0.969 292 M CB 1.116 33.755 32.600 0.064 0.000 1.694 292 M HN 0.907 nan 8.290 nan 0.000 0.472 293 H N 2.153 121.182 119.070 -0.068 0.000 1.452 293 H HA -0.293 4.264 4.556 0.002 0.000 0.090 293 H C -0.408 174.805 175.328 -0.192 0.000 0.648 293 H CA 2.416 58.373 56.048 -0.153 0.000 1.901 293 H CB -0.513 29.200 29.762 -0.082 0.000 2.257 293 H HN 0.899 nan 8.280 nan 0.000 0.961 294 H N 1.528 120.447 119.070 -0.251 0.000 2.595 294 H HA 0.189 4.746 4.556 0.002 0.000 0.265 294 H C 0.281 175.565 175.328 -0.073 0.000 0.953 294 H CA 0.667 56.587 56.048 -0.214 0.000 1.197 294 H CB 0.325 29.918 29.762 -0.282 0.000 1.438 294 H HN 0.377 nan 8.280 nan 0.000 0.531 295 E N 1.780 122.037 120.200 0.095 0.000 2.343 295 E HA 0.144 4.495 4.350 0.002 0.000 0.269 295 E C -0.001 176.630 176.600 0.052 0.000 1.047 295 E CA -0.314 56.129 56.400 0.072 0.000 0.874 295 E CB 1.671 31.419 29.700 0.079 0.000 1.033 295 E HN 0.201 nan 8.360 nan 0.000 0.409 296 Q N 2.761 122.585 119.800 0.040 0.000 2.243 296 Q HA 0.354 4.696 4.340 0.002 0.000 0.252 296 Q C -1.219 174.800 176.000 0.032 0.000 0.909 296 Q CA -0.450 55.374 55.803 0.035 0.000 0.922 296 Q CB 0.709 29.464 28.738 0.028 0.000 1.215 296 Q HN 0.449 nan 8.270 nan 0.000 0.427 297 L N 2.599 123.840 121.223 0.030 0.000 2.334 297 L HA 0.372 4.713 4.340 0.002 0.000 0.270 297 L C 0.977 177.853 176.870 0.011 0.000 1.018 297 L CA -0.564 54.288 54.840 0.020 0.000 0.811 297 L CB 1.602 43.670 42.059 0.017 0.000 1.271 297 L HN 0.856 nan 8.230 nan 0.000 0.443 298 E N 0.737 120.939 120.200 0.004 0.000 2.340 298 E HA 0.019 4.370 4.350 0.002 0.000 0.194 298 E C -0.232 176.359 176.600 -0.015 0.000 0.996 298 E CA -0.022 56.376 56.400 -0.003 0.000 0.869 298 E CB 0.479 30.177 29.700 -0.003 0.000 0.835 298 E HN 0.679 nan 8.360 nan 0.000 0.493 299 Q N -0.361 119.428 119.800 -0.018 0.000 2.438 299 Q HA 0.514 4.856 4.340 0.002 0.000 0.272 299 Q C -1.078 174.900 176.000 -0.037 0.000 0.994 299 Q CA -0.952 54.830 55.803 -0.035 0.000 0.887 299 Q CB 1.377 30.093 28.738 -0.036 0.000 1.432 299 Q HN 0.090 nan 8.270 nan 0.000 0.392 300 G N 1.341 110.106 108.800 -0.057 0.000 2.370 300 G HA2 0.564 4.526 3.960 0.002 0.000 0.317 300 G HA3 0.564 4.526 3.960 0.002 0.000 0.317 300 G C -0.093 174.768 174.900 -0.065 0.000 1.162 300 G CA -0.362 44.704 45.100 -0.055 0.000 0.922 300 G HN 0.765 nan 8.290 nan 0.000 0.454 301 V N 0.619 120.500 119.914 -0.056 0.000 3.093 301 V HA 0.737 4.858 4.120 0.002 0.000 0.320 301 V C -2.524 173.533 176.094 -0.062 0.000 1.093 301 V CA -3.104 59.160 62.300 -0.059 0.000 1.016 301 V CB 1.819 33.610 31.823 -0.054 0.000 1.096 301 V HN 0.458 nan 8.190 nan 0.000 0.452 302 P HA 0.238 nan 4.420 nan 0.000 0.257 302 P C 0.916 178.176 177.300 -0.066 0.000 1.162 302 P CA 2.175 65.239 63.100 -0.059 0.000 0.762 302 P CB 0.272 31.939 31.700 -0.055 0.000 0.753 303 G N 2.483 111.250 108.800 -0.056 0.000 2.284 303 G HA2 -0.172 3.789 3.960 0.002 0.000 0.216 303 G HA3 -0.172 3.789 3.960 0.002 0.000 0.216 303 G C -0.120 174.751 174.900 -0.049 0.000 1.009 303 G CA -0.422 44.643 45.100 -0.058 0.000 0.625 303 G HN 0.491 nan 8.290 nan 0.000 0.501 304 D N 0.961 121.333 120.400 -0.046 0.000 2.350 304 D HA 0.396 5.037 4.640 0.002 0.000 0.249 304 D C 0.085 176.381 176.300 -0.006 0.000 1.119 304 D CA 0.055 54.038 54.000 -0.029 0.000 0.886 304 D CB 0.920 41.703 40.800 -0.028 0.000 1.195 304 D HN 0.250 nan 8.370 nan 0.000 0.437 305 N N 1.314 120.019 118.700 0.009 0.000 2.527 305 N HA 0.294 5.035 4.740 0.002 0.000 0.236 305 N C -0.878 174.666 175.510 0.058 0.000 0.999 305 N CA -0.502 52.569 53.050 0.035 0.000 0.935 305 N CB 0.675 39.180 38.487 0.030 0.000 1.132 305 N HN 0.164 nan 8.380 nan 0.000 0.511 306 V N 0.245 120.212 119.914 0.088 0.000 2.919 306 V HA 0.961 5.082 4.120 0.002 0.000 0.316 306 V C 0.542 176.771 176.094 0.226 0.000 1.077 306 V CA -0.939 61.437 62.300 0.126 0.000 0.977 306 V CB 1.537 33.418 31.823 0.097 0.000 1.039 306 V HN 0.425 nan 8.190 nan 0.000 0.441 307 G N 2.241 111.167 108.800 0.210 0.000 2.416 307 G HA2 0.793 4.755 3.960 0.002 0.000 0.329 307 G HA3 0.793 4.755 3.960 0.002 0.000 0.329 307 G C -1.257 173.835 174.900 0.320 0.000 1.173 307 G CA -0.607 44.622 45.100 0.216 0.000 0.929 307 G HN 1.348 nan 8.290 nan 0.000 0.475 308 F N -0.376 119.615 119.950 0.067 0.000 2.601 308 F HA 0.565 5.093 4.527 0.001 0.000 0.309 308 F C -0.850 174.994 175.800 0.073 0.000 1.089 308 F CA -1.889 56.147 58.000 0.061 0.000 0.940 308 F CB 1.598 40.633 39.000 0.059 0.000 1.273 308 F HN 0.454 nan 8.300 nan 0.000 0.450 309 N N 1.766 120.555 118.700 0.150 0.000 2.438 309 N HA 0.666 5.407 4.740 0.002 0.000 0.282 309 N C -1.503 174.075 175.510 0.114 0.000 1.037 309 N CA -0.591 52.490 53.050 0.053 0.000 0.942 309 N CB 1.844 40.362 38.487 0.051 0.000 1.136 309 N HN 0.771 nan 8.380 nan 0.000 0.481 310 V N 0.424 120.373 119.914 0.059 0.000 2.876 310 V HA 0.610 4.731 4.120 0.002 0.000 0.312 310 V C -0.777 175.347 176.094 0.049 0.000 1.085 310 V CA -1.062 61.305 62.300 0.111 0.000 0.945 310 V CB 1.802 33.744 31.823 0.199 0.000 1.017 310 V HN 0.496 nan 8.190 nan 0.000 0.428 311 K N 1.601 122.035 120.400 0.057 0.000 2.106 311 K HA 0.484 4.806 4.320 0.002 0.000 0.246 311 K C 0.239 176.852 176.600 0.023 0.000 0.987 311 K CA -0.621 55.684 56.287 0.029 0.000 0.904 311 K CB 0.377 32.895 32.500 0.030 0.000 1.071 311 K HN 0.882 nan 8.250 nan 0.000 0.453 312 N N -0.508 118.196 118.700 0.006 0.000 2.716 312 N HA -0.165 4.576 4.740 0.002 0.000 0.250 312 N C -1.173 174.329 175.510 -0.012 0.000 1.033 312 N CA 0.609 53.659 53.050 -0.000 0.000 0.727 312 N CB -1.047 37.447 38.487 0.011 0.000 0.950 312 N HN 0.245 nan 8.380 nan 0.000 0.541 313 V N -0.441 119.449 119.914 -0.039 0.000 2.760 313 V HA 0.445 4.567 4.120 0.002 0.000 0.309 313 V C 0.089 176.122 176.094 -0.101 0.000 1.077 313 V CA -0.877 61.372 62.300 -0.085 0.000 0.910 313 V CB 2.220 33.958 31.823 -0.142 0.000 1.008 313 V HN 0.213 nan 8.190 nan 0.000 0.424 314 S N 2.183 117.820 115.700 -0.105 0.000 2.489 314 S HA 0.362 4.833 4.470 0.002 0.000 0.291 314 S C 1.254 175.780 174.600 -0.123 0.000 1.151 314 S CA -0.032 58.111 58.200 -0.094 0.000 1.082 314 S CB 1.682 64.841 63.200 -0.069 0.000 1.019 314 S HN 1.406 nan 8.310 nan 0.000 0.492 315 V N 4.168 124.015 119.914 -0.111 0.000 2.636 315 V HA -0.199 3.922 4.120 0.002 0.000 0.258 315 V C 1.852 177.872 176.094 -0.123 0.000 1.092 315 V CA 1.941 64.164 62.300 -0.128 0.000 1.110 315 V CB -1.042 30.720 31.823 -0.101 0.000 0.685 315 V HN 0.875 nan 8.190 nan 0.000 0.481 316 K N 0.339 120.681 120.400 -0.097 0.000 1.980 316 K HA -0.130 4.191 4.320 0.002 0.000 0.208 316 K C 2.273 178.816 176.600 -0.095 0.000 1.043 316 K CA 1.542 57.779 56.287 -0.084 0.000 0.938 316 K CB -0.437 32.026 32.500 -0.062 0.000 0.724 316 K HN 0.548 nan 8.250 nan 0.000 0.438 317 E N 0.938 121.080 120.200 -0.096 0.000 2.271 317 E HA -0.218 4.133 4.350 0.002 0.000 0.209 317 E C 0.227 176.746 176.600 -0.135 0.000 1.046 317 E CA 1.414 57.752 56.400 -0.102 0.000 0.840 317 E CB -0.188 29.448 29.700 -0.107 0.000 0.738 317 E HN 0.366 nan 8.360 nan 0.000 0.470 318 I N -2.582 117.872 120.570 -0.192 0.000 2.647 318 I HA 0.522 4.694 4.170 0.002 0.000 0.295 318 I C -0.483 175.531 176.117 -0.171 0.000 1.078 318 I CA -1.201 59.962 61.300 -0.228 0.000 1.048 318 I CB 2.230 39.928 38.000 -0.504 0.000 1.239 318 I HN -0.157 nan 8.210 nan 0.000 0.421 319 R N 3.391 123.828 120.500 -0.105 0.000 2.846 319 R HA 0.547 4.888 4.340 0.002 0.000 0.263 319 R C -0.881 175.396 176.300 -0.038 0.000 1.080 319 R CA -1.158 54.893 56.100 -0.082 0.000 0.961 319 R CB 1.128 31.389 30.300 -0.064 0.000 1.231 319 R HN 0.754 nan 8.270 nan 0.000 0.465 320 R N -0.169 120.305 120.500 -0.043 0.000 2.538 320 R HA 0.174 4.515 4.340 0.002 0.000 0.282 320 R C 0.353 176.671 176.300 0.029 0.000 1.009 320 R CA 2.045 58.138 56.100 -0.010 0.000 1.063 320 R CB 0.053 30.333 30.300 -0.034 0.000 0.945 320 R HN 0.951 nan 8.270 nan 0.000 0.414 321 G N 2.770 111.617 108.800 0.080 0.000 2.232 321 G HA2 -0.277 3.684 3.960 0.002 0.000 0.226 321 G HA3 -0.277 3.684 3.960 0.002 0.000 0.226 321 G C -0.056 174.948 174.900 0.173 0.000 0.996 321 G CA 0.068 45.241 45.100 0.122 0.000 0.626 321 G HN 0.696 nan 8.290 nan 0.000 0.509 322 N N -0.158 118.616 118.700 0.123 0.000 2.503 322 N HA 0.458 5.200 4.740 0.002 0.000 0.267 322 N C -0.381 175.206 175.510 0.128 0.000 1.214 322 N CA 0.011 53.141 53.050 0.133 0.000 0.959 322 N CB 1.585 40.157 38.487 0.141 0.000 1.142 322 N HN 0.082 nan 8.380 nan 0.000 0.455 323 V N 1.454 121.409 119.914 0.069 0.000 2.459 323 V HA 0.224 4.345 4.120 0.002 0.000 0.295 323 V C -0.154 175.904 176.094 -0.060 0.000 1.029 323 V CA -0.799 61.468 62.300 -0.054 0.000 0.874 323 V CB 1.350 33.054 31.823 -0.197 0.000 0.985 323 V HN 0.764 nan 8.190 nan 0.000 0.438 324 C N 4.923 124.156 119.300 -0.111 0.000 2.295 324 C HA 0.919 5.381 4.460 0.002 0.000 0.331 324 C C 0.727 175.530 174.990 -0.311 0.000 1.280 324 C CA 0.315 59.138 59.018 -0.325 0.000 1.746 324 C CB -0.546 27.036 27.740 -0.264 0.000 2.328 324 C HN 1.097 nan 8.230 nan 0.000 0.521 325 G N 3.774 112.371 108.800 -0.339 0.000 2.949 325 G HA2 0.437 4.398 3.960 0.002 0.000 0.285 325 G HA3 0.437 4.398 3.960 0.002 0.000 0.285 325 G C -1.646 173.112 174.900 -0.236 0.000 1.395 325 G CA -0.182 44.758 45.100 -0.266 0.000 0.901 325 G HN 0.676 nan 8.290 nan 0.000 0.519 326 D N 0.036 120.333 120.400 -0.172 0.000 2.312 326 D HA 0.434 5.076 4.640 0.002 0.000 0.252 326 D C 1.206 177.445 176.300 -0.103 0.000 1.150 326 D CA 0.113 54.035 54.000 -0.130 0.000 0.870 326 D CB 1.741 42.485 40.800 -0.094 0.000 1.153 326 D HN 0.368 nan 8.370 nan 0.000 0.457 327 A N 4.638 127.406 122.820 -0.088 0.000 2.167 327 A HA -0.052 4.269 4.320 0.002 0.000 0.214 327 A C 1.047 178.607 177.584 -0.041 0.000 1.151 327 A CA 0.714 52.715 52.037 -0.060 0.000 0.735 327 A CB 0.081 19.055 19.000 -0.044 0.000 0.802 327 A HN 0.416 nan 8.150 nan 0.000 0.467 328 K N 0.256 120.632 120.400 -0.041 0.000 2.726 328 K HA 0.228 4.549 4.320 0.002 0.000 0.209 328 K C -0.661 175.924 176.600 -0.025 0.000 1.082 328 K CA -0.142 56.129 56.287 -0.028 0.000 1.081 328 K CB -0.285 32.200 32.500 -0.025 0.000 0.830 328 K HN 0.255 nan 8.250 nan 0.000 0.470 329 N N 1.729 120.413 118.700 -0.027 0.000 3.354 329 N HA -0.010 4.731 4.740 0.002 0.000 0.196 329 N C -1.576 173.930 175.510 -0.005 0.000 1.486 329 N CA -0.115 52.926 53.050 -0.014 0.000 0.768 329 N CB 0.145 38.622 38.487 -0.018 0.000 1.625 329 N HN 0.201 nan 8.380 nan 0.000 0.636 330 D N 1.272 121.673 120.400 0.002 0.000 2.803 330 D HA -0.122 4.519 4.640 0.002 0.000 0.233 330 D C -2.229 174.054 176.300 -0.028 0.000 1.182 330 D CA 0.330 54.338 54.000 0.013 0.000 0.726 330 D CB 0.050 40.895 40.800 0.074 0.000 0.987 330 D HN 0.413 nan 8.370 nan 0.000 0.412 331 P HA 0.158 nan 4.420 nan 0.000 0.267 331 P C -2.396 174.846 177.300 -0.097 0.000 1.200 331 P CA -0.882 62.170 63.100 -0.080 0.000 0.772 331 P CB 0.270 31.935 31.700 -0.059 0.000 0.855 332 P HA 0.208 nan 4.420 nan 0.000 0.272 332 P C -0.497 176.753 177.300 -0.084 0.000 1.223 332 P CA 0.210 63.217 63.100 -0.155 0.000 0.784 332 P CB 0.951 32.531 31.700 -0.200 0.000 0.923 333 K N 0.457 120.818 120.400 -0.065 0.000 2.480 333 K HA 0.603 4.924 4.320 0.002 0.000 0.258 333 K C 0.376 176.970 176.600 -0.010 0.000 0.990 333 K CA -0.883 55.389 56.287 -0.025 0.000 0.857 333 K CB 1.967 34.460 32.500 -0.011 0.000 1.384 333 K HN 0.506 nan 8.250 nan 0.000 0.446 334 G N -0.058 108.748 108.800 0.011 0.000 2.621 334 G HA2 0.428 4.390 3.960 0.002 0.000 0.271 334 G HA3 0.428 4.390 3.960 0.002 0.000 0.271 334 G C -0.339 174.583 174.900 0.037 0.000 1.236 334 G CA -0.358 44.757 45.100 0.025 0.000 0.958 334 G HN 0.778 nan 8.290 nan 0.000 0.512 335 C N -3.040 116.296 119.300 0.059 0.000 3.090 335 C HA 0.826 5.288 4.460 0.002 0.000 0.305 335 C C 1.242 176.282 174.990 0.083 0.000 1.292 335 C CA 0.001 59.069 59.018 0.083 0.000 1.482 335 C CB 1.375 29.194 27.740 0.132 0.000 1.897 335 C HN 1.090 nan 8.230 nan 0.000 0.469 336 A N 1.481 124.345 122.820 0.074 0.000 2.030 336 A HA 0.597 4.918 4.320 0.002 0.000 0.215 336 A C 0.975 178.587 177.584 0.047 0.000 1.164 336 A CA 1.203 53.270 52.037 0.050 0.000 0.697 336 A CB -0.489 18.532 19.000 0.035 0.000 0.827 336 A HN 2.240 nan 8.150 nan 0.000 0.457 337 S N -2.238 113.511 115.700 0.082 0.000 2.643 337 S HA 0.620 5.092 4.470 0.002 0.000 0.266 337 S C -1.005 173.697 174.600 0.170 0.000 1.130 337 S CA -0.359 57.861 58.200 0.033 0.000 0.817 337 S CB 0.427 63.607 63.200 -0.033 0.000 1.107 337 S HN 1.395 nan 8.310 nan 0.000 0.471 338 F N -0.885 119.105 119.950 0.067 0.000 2.665 338 F HA 0.779 5.308 4.527 0.002 0.000 0.308 338 F C -1.633 174.255 175.800 0.146 0.000 1.112 338 F CA -0.973 57.074 58.000 0.079 0.000 0.972 338 F CB 0.855 39.882 39.000 0.045 0.000 1.295 338 F HN 0.545 nan 8.300 nan 0.000 0.440 339 N N 1.741 120.637 118.700 0.327 0.000 2.399 339 N HA 0.806 5.548 4.740 0.002 0.000 0.295 339 N C -1.154 174.577 175.510 0.368 0.000 1.048 339 N CA -0.535 52.665 53.050 0.250 0.000 0.886 339 N CB 2.051 40.614 38.487 0.128 0.000 1.185 339 N HN 1.067 nan 8.380 nan 0.000 0.487 340 A N 0.634 123.694 122.820 0.400 0.000 2.572 340 A HA 0.614 4.936 4.320 0.002 0.000 0.295 340 A C -0.587 177.141 177.584 0.240 0.000 1.072 340 A CA -0.672 51.587 52.037 0.370 0.000 0.691 340 A CB 0.945 20.300 19.000 0.593 0.000 1.291 340 A HN 0.414 nan 8.150 nan 0.000 0.404 341 T N 1.623 116.237 114.554 0.099 0.000 2.761 341 T HA 0.465 4.817 4.350 0.002 0.000 0.296 341 T C -0.159 174.545 174.700 0.006 0.000 0.934 341 T CA 0.084 62.202 62.100 0.030 0.000 1.091 341 T CB 0.285 69.127 68.868 -0.042 0.000 0.896 341 T HN 0.510 nan 8.240 nan 0.000 0.515 342 V N 5.473 125.430 119.914 0.072 0.000 2.459 342 V HA 0.458 4.579 4.120 0.002 0.000 0.295 342 V C -0.241 175.892 176.094 0.065 0.000 1.029 342 V CA -0.976 61.381 62.300 0.095 0.000 0.874 342 V CB 1.641 33.632 31.823 0.280 0.000 0.985 342 V HN 0.697 nan 8.190 nan 0.000 0.438 343 I N 4.942 125.529 120.570 0.027 0.000 2.378 343 I HA 0.389 4.560 4.170 0.002 0.000 0.291 343 I C -0.055 176.108 176.117 0.076 0.000 0.992 343 I CA -0.662 60.659 61.300 0.034 0.000 1.154 343 I CB 1.787 39.784 38.000 -0.005 0.000 1.315 343 I HN 0.253 nan 8.210 nan 0.000 0.448 344 V N 7.116 127.090 119.914 0.100 0.000 2.406 344 V HA 0.337 4.458 4.120 0.002 0.000 0.272 344 V C 0.635 176.804 176.094 0.125 0.000 1.043 344 V CA -0.515 61.865 62.300 0.134 0.000 0.915 344 V CB 1.115 33.042 31.823 0.173 0.000 0.988 344 V HN 0.463 nan 8.190 nan 0.000 0.466 345 L N 3.380 124.676 121.223 0.121 0.000 2.479 345 L HA 0.425 4.766 4.340 0.002 0.000 0.249 345 L C 0.517 177.504 176.870 0.194 0.000 1.178 345 L CA -0.817 54.095 54.840 0.119 0.000 0.811 345 L CB 0.418 42.530 42.059 0.087 0.000 1.187 345 L HN 0.519 nan 8.230 nan 0.000 0.480 346 N N 1.123 119.909 118.700 0.144 0.000 2.440 346 N HA 0.129 4.870 4.740 0.002 0.000 0.265 346 N C -0.707 174.929 175.510 0.211 0.000 1.239 346 N CA 0.263 53.396 53.050 0.137 0.000 0.909 346 N CB -0.044 38.491 38.487 0.080 0.000 1.066 346 N HN 0.536 nan 8.380 nan 0.000 0.474 347 H N 0.172 119.259 119.070 0.027 0.000 3.068 347 H HA 0.319 4.877 4.556 0.002 0.000 0.342 347 H C -3.176 172.158 175.328 0.010 0.000 1.284 347 H CA -1.570 54.493 56.048 0.025 0.000 1.181 347 H CB 0.934 30.718 29.762 0.037 0.000 1.898 347 H HN 0.286 nan 8.280 nan 0.000 0.540 348 P HA 0.350 nan 4.420 nan 0.000 0.249 348 P C 0.111 177.310 177.300 -0.169 0.000 1.737 348 P CA 0.650 63.688 63.100 -0.104 0.000 1.128 348 P CB -0.269 31.426 31.700 -0.008 0.000 1.942 349 G N 1.071 109.621 108.800 -0.416 0.000 2.315 349 G HA2 0.270 4.232 3.960 0.002 0.000 0.294 349 G HA3 0.270 4.232 3.960 0.002 0.000 0.294 349 G C -2.238 172.447 174.900 -0.359 0.000 1.300 349 G CA -0.624 44.290 45.100 -0.309 0.000 0.843 349 G HN 0.319 nan 8.290 nan 0.000 0.527 350 Q N -0.640 119.048 119.800 -0.185 0.000 2.345 350 Q HA 0.524 4.866 4.340 0.002 0.000 0.275 350 Q C -0.974 174.916 176.000 -0.184 0.000 1.063 350 Q CA -0.750 54.978 55.803 -0.124 0.000 0.819 350 Q CB 2.948 31.618 28.738 -0.113 0.000 1.356 350 Q HN 0.519 nan 8.270 nan 0.000 0.418 351 I N 1.590 122.063 120.570 -0.161 0.000 2.331 351 I HA 0.351 4.522 4.170 0.002 0.000 0.292 351 I C -0.222 175.814 176.117 -0.134 0.000 0.998 351 I CA -0.123 60.958 61.300 -0.365 0.000 1.267 351 I CB 1.530 39.286 38.000 -0.407 0.000 1.386 351 I HN 0.408 nan 8.210 nan 0.000 0.476 352 S N 3.882 119.491 115.700 -0.152 0.000 2.599 352 S HA 0.692 5.163 4.470 0.002 0.000 0.294 352 S C -0.058 174.555 174.600 0.023 0.000 1.094 352 S CA -0.789 57.410 58.200 -0.002 0.000 0.931 352 S CB 1.931 65.134 63.200 0.005 0.000 1.093 352 S HN 0.738 nan 8.310 nan 0.000 0.488 353 A N 0.523 123.384 122.820 0.069 0.000 2.561 353 A HA 0.474 4.796 4.320 0.002 0.000 0.234 353 A C 1.501 179.134 177.584 0.082 0.000 1.055 353 A CA 0.744 52.835 52.037 0.090 0.000 0.756 353 A CB -1.076 17.963 19.000 0.065 0.000 0.986 353 A HN 2.003 nan 8.150 nan 0.000 0.505 354 G N -0.166 108.697 108.800 0.104 0.000 2.232 354 G HA2 -0.240 3.721 3.960 0.002 0.000 0.226 354 G HA3 -0.240 3.721 3.960 0.002 0.000 0.226 354 G C 0.236 175.209 174.900 0.120 0.000 0.996 354 G CA 0.361 45.513 45.100 0.086 0.000 0.626 354 G HN 1.713 nan 8.290 nan 0.000 0.509 355 Y N 2.266 122.535 120.300 -0.051 0.000 2.721 355 Y HA 0.457 5.008 4.550 0.002 0.000 0.329 355 Y C 0.664 176.564 175.900 0.000 0.000 1.211 355 Y CA 0.278 58.294 58.100 -0.140 0.000 1.512 355 Y CB 1.073 39.264 38.460 -0.448 0.000 1.249 355 Y HN 0.241 nan 8.280 nan 0.000 0.549 356 S N 8.773 124.316 115.700 -0.261 0.000 2.112 356 S HA 0.409 4.880 4.470 0.002 0.000 0.151 356 S C -2.753 171.662 174.600 -0.309 0.000 1.723 356 S CA -1.206 56.889 58.200 -0.174 0.000 1.263 356 S CB -0.215 62.952 63.200 -0.055 0.000 1.194 356 S HN 0.650 nan 8.310 nan 0.000 0.419 357 P HA 0.386 nan 4.420 nan 0.000 0.281 357 P C -0.434 176.769 177.300 -0.162 0.000 1.281 357 P CA -0.552 62.333 63.100 -0.358 0.000 0.811 357 P CB 0.822 32.225 31.700 -0.495 0.000 1.154 358 V N 1.005 120.825 119.914 -0.157 0.000 2.614 358 V HA 0.073 4.194 4.120 0.002 0.000 0.291 358 V C 0.534 176.518 176.094 -0.184 0.000 1.049 358 V CA 0.125 62.291 62.300 -0.224 0.000 1.038 358 V CB 0.295 31.917 31.823 -0.334 0.000 0.980 358 V HN 0.319 nan 8.190 nan 0.000 0.481 359 L N 4.677 125.763 121.223 -0.228 0.000 2.329 359 L HA 0.544 4.885 4.340 0.002 0.000 0.279 359 L C -0.140 176.615 176.870 -0.192 0.000 1.014 359 L CA 0.024 54.752 54.840 -0.186 0.000 0.814 359 L CB 1.814 43.663 42.059 -0.350 0.000 1.257 359 L HN 0.550 nan 8.230 nan 0.000 0.424 360 D N 1.868 122.227 120.400 -0.068 0.000 2.381 360 D HA 0.300 4.941 4.640 0.002 0.000 0.235 360 D C -1.189 175.089 176.300 -0.036 0.000 1.068 360 D CA -0.010 53.968 54.000 -0.037 0.000 0.832 360 D CB 1.893 42.721 40.800 0.047 0.000 1.101 360 D HN 0.410 nan 8.370 nan 0.000 0.515 361 C N 6.449 125.648 119.300 -0.168 0.000 2.397 361 C HA 0.327 4.788 4.460 0.002 0.000 0.325 361 C C 1.007 175.717 174.990 -0.467 0.000 1.201 361 C CA -0.243 58.655 59.018 -0.200 0.000 1.377 361 C CB -0.633 26.944 27.740 -0.271 0.000 2.038 361 C HN 0.994 nan 8.230 nan 0.000 0.457 362 H N 2.673 121.749 119.070 0.010 0.000 1.452 362 H HA -0.307 4.251 4.556 0.003 0.000 0.090 362 H C 0.799 176.133 175.328 0.010 0.000 0.985 362 H CA 2.109 58.158 56.048 0.002 0.000 1.901 362 H CB -1.948 27.806 29.762 -0.014 0.000 2.257 362 H HN 0.793 nan 8.280 nan 0.000 0.961 363 T N -0.390 114.285 114.554 0.202 0.000 3.122 363 T HA 0.697 5.048 4.350 0.002 0.000 0.250 363 T C 0.828 175.518 174.700 -0.016 0.000 1.067 363 T CA 0.281 62.439 62.100 0.097 0.000 0.966 363 T CB -0.169 68.789 68.868 0.151 0.000 1.002 363 T HN 0.838 nan 8.240 nan 0.000 0.542 364 A N 1.363 124.020 122.820 -0.273 0.000 2.316 364 A HA 0.499 4.820 4.320 0.002 0.000 0.284 364 A C -0.219 177.317 177.584 -0.079 0.000 1.115 364 A CA -0.635 51.280 52.037 -0.203 0.000 0.812 364 A CB 0.253 19.026 19.000 -0.380 0.000 1.064 364 A HN 0.652 nan 8.150 nan 0.000 0.489 365 H N 2.663 121.663 119.070 -0.118 0.000 2.607 365 H HA 0.504 5.062 4.556 0.002 0.000 0.248 365 H C -1.714 173.571 175.328 -0.071 0.000 1.355 365 H CA -0.152 55.845 56.048 -0.086 0.000 1.524 365 H CB 0.140 29.867 29.762 -0.057 0.000 1.563 365 H HN 0.564 nan 8.280 nan 0.000 0.509 366 I N 2.608 123.056 120.570 -0.203 0.000 2.533 366 I HA 0.358 4.530 4.170 0.002 0.000 0.290 366 I C 0.177 176.189 176.117 -0.176 0.000 1.056 366 I CA -0.998 60.211 61.300 -0.151 0.000 1.057 366 I CB 2.035 39.984 38.000 -0.085 0.000 1.240 366 I HN 0.471 nan 8.210 nan 0.000 0.423 367 A N 5.136 127.874 122.820 -0.136 0.000 2.454 367 A HA 0.468 4.790 4.320 0.002 0.000 0.260 367 A C -0.454 177.092 177.584 -0.064 0.000 1.106 367 A CA -0.012 51.958 52.037 -0.112 0.000 0.780 367 A CB -0.158 18.789 19.000 -0.089 0.000 1.044 367 A HN 0.797 nan 8.150 nan 0.000 0.498 368 C N 2.237 121.516 119.300 -0.034 0.000 2.507 368 C HA 0.637 5.098 4.460 0.002 0.000 0.319 368 C C 0.610 175.671 174.990 0.120 0.000 1.208 368 C CA -0.708 58.323 59.018 0.022 0.000 1.619 368 C CB 1.236 28.969 27.740 -0.012 0.000 2.230 368 C HN 1.011 nan 8.230 nan 0.000 0.492 369 R N 1.370 121.911 120.500 0.068 0.000 2.340 369 R HA 0.328 4.670 4.340 0.002 0.000 0.300 369 R C -1.037 175.281 176.300 0.031 0.000 1.069 369 R CA -0.311 55.841 56.100 0.087 0.000 0.984 369 R CB 0.280 30.593 30.300 0.022 0.000 1.003 369 R HN 0.617 nan 8.270 nan 0.000 0.459 370 F N 4.465 124.308 119.950 -0.179 0.000 2.679 370 F HA 0.019 4.547 4.527 0.002 0.000 0.351 370 F C 1.186 176.845 175.800 -0.236 0.000 1.279 370 F CA -0.031 57.744 58.000 -0.375 0.000 1.227 370 F CB -0.005 38.908 39.000 -0.144 0.000 1.623 370 F HN 0.733 nan 8.300 nan 0.000 0.666 371 D N 1.250 121.560 120.400 -0.149 0.000 2.149 371 D HA -0.147 4.494 4.640 0.002 0.000 0.198 371 D C 0.167 176.435 176.300 -0.053 0.000 0.990 371 D CA 1.586 55.538 54.000 -0.081 0.000 0.839 371 D CB 0.342 41.077 40.800 -0.109 0.000 0.948 371 D HN 0.504 nan 8.370 nan 0.000 0.460 372 E N -0.909 119.236 120.200 -0.093 0.000 2.335 372 E HA 0.260 4.611 4.350 0.002 0.000 0.280 372 E C -1.050 175.528 176.600 -0.037 0.000 0.918 372 E CA -0.529 55.855 56.400 -0.027 0.000 0.765 372 E CB 1.969 31.669 29.700 -0.001 0.000 1.218 372 E HN -0.012 nan 8.360 nan 0.000 0.425 373 L N 5.060 126.301 121.223 0.029 0.000 2.302 373 L HA 0.261 4.602 4.340 0.002 0.000 0.285 373 L C 1.188 178.058 176.870 -0.001 0.000 1.090 373 L CA -0.089 54.761 54.840 0.017 0.000 0.866 373 L CB 0.110 42.197 42.059 0.047 0.000 1.244 373 L HN 0.566 nan 8.230 nan 0.000 0.435 374 L N 2.039 123.224 121.223 -0.063 0.000 2.007 374 L HA -0.009 4.332 4.340 0.002 0.000 0.205 374 L C 0.533 177.240 176.870 -0.271 0.000 1.073 374 L CA 1.320 56.060 54.840 -0.167 0.000 0.744 374 L CB -0.001 41.993 42.059 -0.108 0.000 0.898 374 L HN 0.637 nan 8.230 nan 0.000 0.435 375 E N -0.937 119.172 120.200 -0.153 0.000 2.408 375 E HA 0.419 4.770 4.350 0.002 0.000 0.275 375 E C -1.165 175.384 176.600 -0.085 0.000 0.935 375 E CA -0.862 55.456 56.400 -0.137 0.000 0.775 375 E CB 2.318 31.951 29.700 -0.112 0.000 1.277 375 E HN -0.088 nan 8.360 nan 0.000 0.455 376 K N 1.526 121.876 120.400 -0.083 0.000 2.221 376 K HA 0.376 4.697 4.320 0.002 0.000 0.258 376 K C -0.996 175.572 176.600 -0.053 0.000 0.944 376 K CA -0.484 55.763 56.287 -0.068 0.000 0.823 376 K CB 0.888 33.333 32.500 -0.092 0.000 1.113 376 K HN 0.472 nan 8.250 nan 0.000 0.431 377 N N 2.133 120.811 118.700 -0.038 0.000 2.380 377 N HA 0.093 4.834 4.740 0.002 0.000 0.290 377 N C -1.563 173.934 175.510 -0.021 0.000 1.236 377 N CA -0.730 52.303 53.050 -0.029 0.000 0.780 377 N CB 1.699 40.173 38.487 -0.023 0.000 1.438 377 N HN 0.671 nan 8.380 nan 0.000 0.491 378 D N 0.370 120.760 120.400 -0.016 0.000 2.339 378 D HA 0.073 4.715 4.640 0.002 0.000 0.256 378 D C 1.281 177.580 176.300 -0.002 0.000 1.214 378 D CA -0.190 53.803 54.000 -0.011 0.000 0.877 378 D CB 1.002 41.797 40.800 -0.009 0.000 1.111 378 D HN 0.389 nan 8.370 nan 0.000 0.478 379 R N 3.518 124.019 120.500 0.002 0.000 2.094 379 R HA -0.195 4.146 4.340 0.002 0.000 0.239 379 R C 1.765 178.097 176.300 0.054 0.000 1.137 379 R CA 1.526 57.638 56.100 0.019 0.000 0.943 379 R CB 0.106 30.418 30.300 0.020 0.000 0.850 379 R HN 0.519 nan 8.270 nan 0.000 0.433 380 R N -0.386 120.146 120.500 0.052 0.000 2.075 380 R HA -0.070 4.271 4.340 0.002 0.000 0.232 380 R C 2.544 178.891 176.300 0.079 0.000 1.126 380 R CA 1.794 57.954 56.100 0.099 0.000 0.963 380 R CB -0.152 30.157 30.300 0.015 0.000 0.858 380 R HN 0.369 nan 8.270 nan 0.000 0.435 381 S N -1.416 114.305 115.700 0.035 0.000 2.439 381 S HA 0.107 4.579 4.470 0.002 0.000 0.224 381 S C 1.602 176.208 174.600 0.010 0.000 1.029 381 S CA 0.682 58.895 58.200 0.023 0.000 0.946 381 S CB 0.706 63.913 63.200 0.012 0.000 0.797 381 S HN 0.496 nan 8.310 nan 0.000 0.504 382 G N 1.442 110.244 108.800 0.004 0.000 2.195 382 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 382 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 382 G C 0.034 174.929 174.900 -0.010 0.000 0.984 382 G CA 0.256 45.351 45.100 -0.007 0.000 0.633 382 G HN 0.829 nan 8.290 nan 0.000 0.525 383 K N 1.265 121.660 120.400 -0.007 0.000 2.524 383 K HA 0.220 4.542 4.320 0.002 0.000 0.279 383 K C 0.696 177.285 176.600 -0.017 0.000 0.993 383 K CA 0.077 56.358 56.287 -0.010 0.000 1.030 383 K CB 0.272 32.768 32.500 -0.007 0.000 0.891 383 K HN 0.278 nan 8.250 nan 0.000 0.488 384 K N 4.826 125.213 120.400 -0.022 0.000 2.379 384 K HA 0.034 4.355 4.320 0.002 0.000 0.284 384 K C 0.504 177.086 176.600 -0.031 0.000 1.044 384 K CA -0.104 56.164 56.287 -0.032 0.000 0.974 384 K CB 0.461 32.939 32.500 -0.037 0.000 0.962 384 K HN 0.662 nan 8.250 nan 0.000 0.474 385 L N 3.121 124.321 121.223 -0.037 0.000 2.408 385 L HA 0.126 4.467 4.340 0.002 0.000 0.215 385 L C 0.295 177.142 176.870 -0.039 0.000 1.081 385 L CA 0.229 55.048 54.840 -0.035 0.000 0.840 385 L CB 0.071 42.108 42.059 -0.038 0.000 1.002 385 L HN 0.743 nan 8.230 nan 0.000 0.468 386 E N -1.316 118.853 120.200 -0.052 0.000 2.380 386 E HA 0.210 4.561 4.350 0.002 0.000 0.281 386 E C -1.749 174.805 176.600 -0.078 0.000 0.999 386 E CA -0.822 55.547 56.400 -0.052 0.000 0.800 386 E CB 1.413 31.083 29.700 -0.051 0.000 1.228 386 E HN -0.166 nan 8.360 nan 0.000 0.436 387 D N 2.063 122.422 120.400 -0.068 0.000 2.256 387 D HA 0.194 4.835 4.640 0.002 0.000 0.250 387 D C -0.554 175.691 176.300 -0.091 0.000 1.093 387 D CA 0.045 53.951 54.000 -0.157 0.000 0.882 387 D CB 0.550 41.311 40.800 -0.066 0.000 1.185 387 D HN 0.653 nan 8.370 nan 0.000 0.437 388 H N -0.926 118.129 119.070 -0.024 0.000 2.592 388 H HA -0.129 4.429 4.556 0.002 0.000 0.323 388 H C -2.158 173.149 175.328 -0.034 0.000 1.117 388 H CA -0.163 55.871 56.048 -0.024 0.000 1.120 388 H CB -1.491 28.263 29.762 -0.014 0.000 1.561 388 H HN 0.266 nan 8.280 nan 0.000 0.409 389 P HA -0.044 nan 4.420 nan 0.000 0.269 389 P C 0.533 177.818 177.300 -0.024 0.000 1.217 389 P CA -0.163 62.894 63.100 -0.072 0.000 0.783 389 P CB 1.004 32.608 31.700 -0.160 0.000 0.898 390 K N 0.797 121.182 120.400 -0.025 0.000 2.400 390 K HA 0.160 4.481 4.320 0.002 0.000 0.194 390 K C 0.642 177.388 176.600 0.245 0.000 1.033 390 K CA 0.597 56.960 56.287 0.127 0.000 1.021 390 K CB -0.481 32.149 32.500 0.218 0.000 0.808 390 K HN 0.638 nan 8.250 nan 0.000 0.505 391 F N -2.125 117.826 119.950 0.002 0.000 2.770 391 F HA 0.488 5.016 4.527 0.002 0.000 0.313 391 F C -1.712 174.084 175.800 -0.007 0.000 1.154 391 F CA -1.605 56.385 58.000 -0.017 0.000 0.923 391 F CB 0.746 39.724 39.000 -0.038 0.000 1.301 391 F HN -0.309 nan 8.300 nan 0.000 0.449 392 L N 2.367 123.656 121.223 0.110 0.000 2.362 392 L HA 0.692 5.034 4.340 0.002 0.000 0.271 392 L C -0.661 176.307 176.870 0.163 0.000 1.002 392 L CA -0.877 53.986 54.840 0.038 0.000 0.818 392 L CB 2.292 44.395 42.059 0.072 0.000 1.298 392 L HN 0.895 nan 8.230 nan 0.000 0.420 393 K N 0.092 120.567 120.400 0.125 0.000 2.378 393 K HA 0.609 4.930 4.320 0.002 0.000 0.244 393 K C -0.699 175.957 176.600 0.093 0.000 1.039 393 K CA -0.843 55.517 56.287 0.123 0.000 0.863 393 K CB 1.495 34.091 32.500 0.159 0.000 1.326 393 K HN 0.352 nan 8.250 nan 0.000 0.460 394 S N -0.240 115.496 115.700 0.061 0.000 2.546 394 S HA 0.273 4.744 4.470 0.002 0.000 0.290 394 S C 1.078 175.716 174.600 0.063 0.000 1.290 394 S CA 0.807 59.058 58.200 0.086 0.000 1.069 394 S CB 0.164 63.391 63.200 0.046 0.000 0.846 394 S HN 1.010 nan 8.310 nan 0.000 0.495 395 G N 2.898 111.739 108.800 0.069 0.000 2.258 395 G HA2 -0.205 3.756 3.960 0.002 0.000 0.233 395 G HA3 -0.205 3.756 3.960 0.002 0.000 0.233 395 G C -0.327 174.592 174.900 0.031 0.000 1.006 395 G CA -0.146 44.979 45.100 0.041 0.000 0.620 395 G HN 0.647 nan 8.290 nan 0.000 0.511 396 D N 1.446 121.868 120.400 0.037 0.000 2.414 396 D HA 0.572 5.214 4.640 0.002 0.000 0.242 396 D C 0.560 176.878 176.300 0.029 0.000 1.129 396 D CA 1.089 55.100 54.000 0.018 0.000 0.885 396 D CB 1.382 42.184 40.800 0.004 0.000 1.198 396 D HN 0.822 nan 8.370 nan 0.000 0.437 397 A N 0.831 123.658 122.820 0.011 0.000 2.331 397 A HA 0.760 5.081 4.320 0.002 0.000 0.320 397 A C -0.707 176.881 177.584 0.007 0.000 1.138 397 A CA -0.441 51.603 52.037 0.013 0.000 0.790 397 A CB 1.248 20.249 19.000 0.002 0.000 1.206 397 A HN 0.574 nan 8.150 nan 0.000 0.470 398 A N 1.503 124.337 122.820 0.024 0.000 2.606 398 A HA 0.669 4.990 4.320 0.002 0.000 0.293 398 A C -1.579 176.021 177.584 0.027 0.000 1.082 398 A CA -0.502 51.543 52.037 0.014 0.000 0.685 398 A CB 1.069 20.081 19.000 0.020 0.000 1.284 398 A HN 1.637 nan 8.150 nan 0.000 0.408 399 L N 1.744 122.968 121.223 0.001 0.000 2.276 399 L HA 0.712 5.053 4.340 0.002 0.000 0.286 399 L C -0.903 175.958 176.870 -0.016 0.000 1.061 399 L CA -0.011 54.835 54.840 0.011 0.000 0.807 399 L CB 1.172 43.224 42.059 -0.010 0.000 1.177 399 L HN 0.484 nan 8.230 nan 0.000 0.429 400 V N 4.796 124.700 119.914 -0.016 0.000 2.735 400 V HA 0.454 4.576 4.120 0.002 0.000 0.310 400 V C -0.393 175.547 176.094 -0.258 0.000 1.061 400 V CA -1.017 61.160 62.300 -0.205 0.000 0.913 400 V CB 1.936 33.468 31.823 -0.485 0.000 1.005 400 V HN 0.723 nan 8.190 nan 0.000 0.428 401 K N 3.070 123.270 120.400 -0.333 0.000 2.234 401 K HA 0.552 4.874 4.320 0.002 0.000 0.277 401 K C -1.583 174.694 176.600 -0.539 0.000 1.038 401 K CA -0.270 55.852 56.287 -0.275 0.000 0.888 401 K CB 0.592 33.000 32.500 -0.153 0.000 1.091 401 K HN 0.466 nan 8.250 nan 0.000 0.467 402 F N 3.088 122.698 119.950 -0.565 0.000 2.450 402 F HA 0.366 4.894 4.527 0.002 0.000 0.332 402 F C -0.244 175.172 175.800 -0.640 0.000 1.093 402 F CA -0.807 56.728 58.000 -0.774 0.000 1.003 402 F CB 1.956 40.093 39.000 -1.439 0.000 1.151 402 F HN 0.080 nan 8.300 nan 0.000 0.474 403 V N 5.045 124.832 119.914 -0.212 0.000 2.349 403 V HA 0.325 4.446 4.120 0.002 0.000 0.284 403 V C -2.184 173.868 176.094 -0.069 0.000 1.014 403 V CA -1.893 60.332 62.300 -0.126 0.000 0.826 403 V CB 1.417 33.194 31.823 -0.076 0.000 1.009 403 V HN 0.499 nan 8.190 nan 0.000 0.431 404 P HA 0.113 nan 4.420 nan 0.000 0.271 404 P C 0.760 178.060 177.300 -0.000 0.000 1.216 404 P CA 0.011 63.115 63.100 0.006 0.000 0.776 404 P CB 1.354 33.097 31.700 0.072 0.000 0.881 405 S N 2.075 117.769 115.700 -0.009 0.000 2.496 405 S HA 0.039 4.511 4.470 0.002 0.000 0.224 405 S C 0.604 175.202 174.600 -0.003 0.000 0.996 405 S CA 0.460 58.655 58.200 -0.008 0.000 0.927 405 S CB -0.231 62.960 63.200 -0.016 0.000 0.774 405 S HN 0.441 nan 8.310 nan 0.000 0.524 406 K N 1.050 121.450 120.400 -0.000 0.000 2.395 406 K HA 0.537 4.858 4.320 0.002 0.000 0.247 406 K C -3.253 173.356 176.600 0.015 0.000 0.973 406 K CA -2.644 53.646 56.287 0.005 0.000 0.828 406 K CB 1.099 33.599 32.500 0.001 0.000 1.272 406 K HN -0.122 nan 8.250 nan 0.000 0.439 407 P HA -0.023 nan 4.420 nan 0.000 0.261 407 P C -1.016 176.302 177.300 0.031 0.000 1.183 407 P CA 0.598 63.713 63.100 0.026 0.000 0.761 407 P CB 0.376 32.089 31.700 0.023 0.000 0.785 408 M N 3.550 123.175 119.600 0.042 0.000 2.433 408 M HA 0.432 4.913 4.480 0.002 0.000 0.290 408 M C -1.607 174.719 176.300 0.042 0.000 1.173 408 M CA -0.813 54.512 55.300 0.041 0.000 0.905 408 M CB 1.857 34.481 32.600 0.041 0.000 1.692 408 M HN 0.329 nan 8.290 nan 0.000 0.462 409 C N 6.378 125.709 119.300 0.051 0.000 2.293 409 C HA 0.857 5.319 4.460 0.002 0.000 0.323 409 C C -0.566 174.444 174.990 0.034 0.000 1.240 409 C CA -0.249 58.784 59.018 0.024 0.000 1.497 409 C CB -0.415 27.328 27.740 0.003 0.000 2.171 409 C HN 0.731 nan 8.230 nan 0.000 0.465 410 V N 3.952 123.823 119.914 -0.071 0.000 3.156 410 V HA 0.843 4.965 4.120 0.002 0.000 0.311 410 V C -1.083 174.938 176.094 -0.122 0.000 1.208 410 V CA -0.459 61.756 62.300 -0.142 0.000 1.063 410 V CB 2.074 33.610 31.823 -0.479 0.000 1.098 410 V HN 0.733 nan 8.190 nan 0.000 0.452 411 E N 0.029 120.177 120.200 -0.087 0.000 2.429 411 E HA 0.678 5.030 4.350 0.002 0.000 0.276 411 E C -0.681 175.954 176.600 0.058 0.000 0.953 411 E CA -0.625 55.784 56.400 0.015 0.000 0.787 411 E CB 2.303 32.054 29.700 0.086 0.000 1.307 411 E HN 1.221 nan 8.360 nan 0.000 0.458 412 A N 1.144 124.027 122.820 0.105 0.000 2.440 412 A HA 0.144 4.465 4.320 0.002 0.000 0.251 412 A C 0.637 178.299 177.584 0.129 0.000 1.089 412 A CA -0.154 51.951 52.037 0.114 0.000 0.779 412 A CB -0.183 18.873 19.000 0.094 0.000 1.022 412 A HN 0.687 nan 8.150 nan 0.000 0.492 413 F N 2.954 122.905 119.950 0.002 0.000 2.154 413 F HA -0.269 4.260 4.527 0.003 0.000 0.301 413 F C 2.631 178.408 175.800 -0.039 0.000 1.087 413 F CA 2.652 60.640 58.000 -0.021 0.000 1.274 413 F CB -0.147 38.826 39.000 -0.046 0.000 1.009 413 F HN 0.639 nan 8.300 nan 0.000 0.485 414 S N -0.584 115.137 115.700 0.035 0.000 2.382 414 S HA -0.218 4.253 4.470 0.002 0.000 0.228 414 S C 1.784 176.267 174.600 -0.194 0.000 1.027 414 S CA 1.516 59.672 58.200 -0.073 0.000 0.991 414 S CB -0.690 62.505 63.200 -0.008 0.000 0.823 414 S HN 0.655 nan 8.310 nan 0.000 0.469 415 E N -0.161 119.923 120.200 -0.193 0.000 2.075 415 E HA 0.077 4.428 4.350 0.002 0.000 0.190 415 E C -0.359 175.844 176.600 -0.661 0.000 0.969 415 E CA 0.627 56.784 56.400 -0.406 0.000 0.815 415 E CB 0.044 29.543 29.700 -0.335 0.000 0.776 415 E HN 0.676 nan 8.360 nan 0.000 0.457 416 Y N -0.254 119.952 120.300 -0.157 0.000 2.662 416 Y HA 0.239 4.790 4.550 0.002 0.000 0.358 416 Y C -2.127 173.635 175.900 -0.230 0.000 1.041 416 Y CA -2.285 55.712 58.100 -0.173 0.000 1.184 416 Y CB 1.247 39.630 38.460 -0.128 0.000 1.114 416 Y HN -0.004 nan 8.280 nan 0.000 0.650 417 P HA -0.224 nan 4.420 nan 0.000 0.218 417 P C -1.304 175.908 177.300 -0.146 0.000 1.165 417 P CA 2.144 64.911 63.100 -0.556 0.000 0.922 417 P CB -0.636 30.674 31.700 -0.651 0.000 0.794 418 P HA -0.090 nan 4.420 nan 0.000 0.221 418 P C 0.697 178.039 177.300 0.071 0.000 1.145 418 P CA 1.224 64.335 63.100 0.018 0.000 0.795 418 P CB -0.286 31.410 31.700 -0.006 0.000 0.775 419 L N -2.606 118.652 121.223 0.058 0.000 2.857 419 L HA 0.379 4.720 4.340 0.002 0.000 0.249 419 L C 1.629 178.562 176.870 0.105 0.000 1.172 419 L CA 0.405 55.301 54.840 0.093 0.000 0.980 419 L CB -0.278 41.741 42.059 -0.067 0.000 1.299 419 L HN -0.088 nan 8.230 nan 0.000 0.535 420 G N -0.213 108.679 108.800 0.153 0.000 3.596 420 G HA2 0.199 4.161 3.960 0.002 0.000 0.274 420 G HA3 0.199 4.161 3.960 0.002 0.000 0.274 420 G C 0.345 175.423 174.900 0.295 0.000 1.007 420 G CA -0.350 44.881 45.100 0.218 0.000 0.825 420 G HN 0.275 nan 8.290 nan 0.000 0.508 421 R N -0.358 120.280 120.500 0.230 0.000 2.686 421 R HA 0.797 5.139 4.340 0.002 0.000 0.286 421 R C -1.265 175.066 176.300 0.053 0.000 0.969 421 R CA -0.837 55.282 56.100 0.032 0.000 0.898 421 R CB 1.573 31.920 30.300 0.077 0.000 1.183 421 R HN 0.109 nan 8.270 nan 0.000 0.456 422 F N -0.831 119.065 119.950 -0.090 0.000 2.662 422 F HA 0.873 5.402 4.527 0.002 0.000 0.312 422 F C -1.596 174.153 175.800 -0.085 0.000 1.113 422 F CA -1.458 56.476 58.000 -0.109 0.000 0.951 422 F CB 1.448 40.344 39.000 -0.174 0.000 1.344 422 F HN 0.754 nan 8.300 nan 0.000 0.462 423 A N 1.277 124.219 122.820 0.203 0.000 2.330 423 A HA 0.765 5.087 4.320 0.002 0.000 0.327 423 A C -1.457 176.255 177.584 0.212 0.000 1.155 423 A CA -0.888 51.222 52.037 0.122 0.000 0.803 423 A CB 1.388 20.417 19.000 0.049 0.000 1.208 423 A HN 0.786 nan 8.150 nan 0.000 0.477 424 V N 3.835 123.871 119.914 0.203 0.000 2.350 424 V HA 0.396 4.517 4.120 0.002 0.000 0.276 424 V C 0.327 176.492 176.094 0.118 0.000 1.028 424 V CA -0.666 61.763 62.300 0.216 0.000 0.860 424 V CB 1.075 33.115 31.823 0.360 0.000 0.990 424 V HN 0.884 nan 8.190 nan 0.000 0.453 425 R N 3.898 124.439 120.500 0.068 0.000 2.312 425 R HA 0.586 4.927 4.340 0.002 0.000 0.311 425 R C -1.389 174.935 176.300 0.040 0.000 1.004 425 R CA -0.101 56.028 56.100 0.048 0.000 0.902 425 R CB 1.397 31.722 30.300 0.041 0.000 1.073 425 R HN 0.842 nan 8.270 nan 0.000 0.457 426 D N 2.994 123.428 120.400 0.056 0.000 2.728 426 D HA 0.141 4.782 4.640 0.002 0.000 0.249 426 D C -0.323 176.025 176.300 0.080 0.000 1.225 426 D CA -0.276 53.768 54.000 0.074 0.000 0.748 426 D CB 0.776 41.657 40.800 0.135 0.000 1.326 426 D HN 0.614 nan 8.370 nan 0.000 0.426 427 M N 1.959 121.612 119.600 0.087 0.000 2.302 427 M HA -0.272 4.209 4.480 0.002 0.000 0.200 427 M C 0.140 176.485 176.300 0.074 0.000 0.366 427 M CA 0.627 55.978 55.300 0.085 0.000 0.440 427 M CB -0.914 31.753 32.600 0.112 0.000 1.475 427 M HN 0.536 nan 8.290 nan 0.000 0.905 428 R N -2.039 118.502 120.500 0.068 0.000 3.641 428 R HA -0.210 4.132 4.340 0.002 0.000 0.286 428 R C 0.055 176.400 176.300 0.075 0.000 1.153 428 R CA 1.813 57.954 56.100 0.068 0.000 0.775 428 R CB -2.364 27.973 30.300 0.061 0.000 1.215 428 R HN 0.905 nan 8.270 nan 0.000 0.474 429 Q N -2.242 117.603 119.800 0.074 0.000 2.685 429 Q HA 0.425 4.766 4.340 0.002 0.000 0.301 429 Q C -1.354 174.684 176.000 0.063 0.000 0.924 429 Q CA -0.913 54.935 55.803 0.075 0.000 0.755 429 Q CB 1.307 30.091 28.738 0.077 0.000 1.470 429 Q HN -0.026 nan 8.270 nan 0.000 0.434 430 T N 1.741 116.331 114.554 0.061 0.000 2.728 430 T HA 0.296 4.647 4.350 0.002 0.000 0.296 430 T C 0.873 175.592 174.700 0.031 0.000 0.940 430 T CA -0.095 62.035 62.100 0.050 0.000 1.013 430 T CB 0.901 69.796 68.868 0.044 0.000 0.912 430 T HN 0.508 nan 8.240 nan 0.000 0.484 431 V N 0.683 120.594 119.914 -0.006 0.000 3.354 431 V HA 0.689 4.810 4.120 0.002 0.000 0.258 431 V C 0.701 176.756 176.094 -0.064 0.000 1.159 431 V CA 0.303 62.524 62.300 -0.133 0.000 1.125 431 V CB -0.768 30.814 31.823 -0.402 0.000 0.774 431 V HN 0.887 nan 8.190 nan 0.000 0.464 432 A N -0.737 122.111 122.820 0.047 0.000 2.610 432 A HA 0.800 5.121 4.320 0.002 0.000 0.291 432 A C -1.383 176.234 177.584 0.055 0.000 1.086 432 A CA -0.083 52.011 52.037 0.094 0.000 0.677 432 A CB 2.120 21.254 19.000 0.222 0.000 1.278 432 A HN 0.846 nan 8.150 nan 0.000 0.414 433 V N 0.590 120.488 119.914 -0.026 0.000 2.588 433 V HA 0.832 4.953 4.120 0.002 0.000 0.304 433 V C 0.205 176.069 176.094 -0.384 0.000 1.042 433 V CA 0.560 62.748 62.300 -0.186 0.000 0.877 433 V CB 1.625 33.359 31.823 -0.148 0.000 0.996 433 V HN 1.741 nan 8.190 nan 0.000 0.425 434 G N 4.353 112.588 108.800 -0.942 0.000 2.453 434 G HA2 0.659 4.621 3.960 0.002 0.000 0.323 434 G HA3 0.659 4.621 3.960 0.002 0.000 0.323 434 G C -1.597 172.685 174.900 -1.030 0.000 1.198 434 G CA -0.630 43.712 45.100 -1.264 0.000 0.959 434 G HN 0.865 nan 8.290 nan 0.000 0.482 435 V N 2.473 122.063 119.914 -0.539 0.000 2.409 435 V HA 0.277 4.398 4.120 0.002 0.000 0.290 435 V C 0.135 176.191 176.094 -0.063 0.000 1.017 435 V CA -0.583 61.491 62.300 -0.376 0.000 0.841 435 V CB 1.259 32.782 31.823 -0.501 0.000 1.003 435 V HN 0.661 nan 8.190 nan 0.000 0.426 436 I N 5.526 126.152 120.570 0.093 0.000 2.587 436 I HA 0.127 4.298 4.170 0.002 0.000 0.284 436 I C 1.188 177.403 176.117 0.163 0.000 1.134 436 I CA 0.087 61.506 61.300 0.197 0.000 1.410 436 I CB 0.624 38.682 38.000 0.098 0.000 1.392 436 I HN 0.598 nan 8.210 nan 0.000 0.545 437 K N 3.816 124.318 120.400 0.171 0.000 2.313 437 K HA 0.150 4.471 4.320 0.002 0.000 0.197 437 K C 0.389 177.060 176.600 0.118 0.000 1.061 437 K CA 0.470 56.831 56.287 0.124 0.000 0.980 437 K CB 0.385 32.942 32.500 0.094 0.000 0.888 437 K HN 0.757 nan 8.250 nan 0.000 0.502 438 S N -0.579 115.211 115.700 0.149 0.000 2.550 438 S HA 0.619 5.090 4.470 0.002 0.000 0.270 438 S C -0.810 173.893 174.600 0.170 0.000 1.145 438 S CA -0.869 57.408 58.200 0.129 0.000 0.852 438 S CB 2.205 65.467 63.200 0.103 0.000 1.119 438 S HN -0.194 nan 8.310 nan 0.000 0.465 439 V N 1.700 121.696 119.914 0.136 0.000 2.638 439 V HA 0.519 4.641 4.120 0.002 0.000 0.306 439 V C -1.193 174.970 176.094 0.115 0.000 1.052 439 V CA -0.611 61.782 62.300 0.155 0.000 0.885 439 V CB 1.913 33.800 31.823 0.107 0.000 0.999 439 V HN 1.032 nan 8.190 nan 0.000 0.424 440 D N 4.074 124.548 120.400 0.123 0.000 2.479 440 D HA 0.298 4.940 4.640 0.002 0.000 0.218 440 D C 0.198 176.542 176.300 0.074 0.000 1.131 440 D CA -0.147 53.902 54.000 0.083 0.000 0.916 440 D CB 0.427 41.270 40.800 0.071 0.000 1.022 440 D HN 0.472 nan 8.370 nan 0.000 0.515 441 K N 0.000 120.435 120.400 0.058 0.000 2.780 441 K HA 0.000 4.321 4.320 0.002 0.000 0.191 441 K CA 0.000 56.313 56.287 0.044 0.000 0.838 441 K CB 0.000 32.520 32.500 0.033 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543