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 2wyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTVDLSGKK ALVMGVTNQR SLGFAIAAKL KEAGAEVALS YQAERLRPEA DATA SEQUENCE EKLAEALGGA LLFRADVTQD EELDALFAGV KEAFGGLDYL VHAIAFAPRE DATA SEQUENCE AMEGRYIDTR RQDWLLALEV SAYSLVAVAR RAEPLLREGG GIVTLTYYAS DATA SEQUENCE EKVVPKYNVM AIAKAALEAS VRYLAYELGP KGVRVNAISA GPVRTVAARS DATA SEQUENCE IPGFTKMYDR VAQTAPLRRN ITQEEVGNLG LFLLSPLASG ITGEVVYVDA DATA SEQUENCE GYHIMGMEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 3.800 125.029 121.223 0.011 0.000 2.317 2 L HA 0.780 5.122 4.340 0.003 0.000 0.281 2 L C -0.686 176.193 176.870 0.016 0.000 1.024 2 L CA 0.135 54.984 54.840 0.015 0.000 0.810 2 L CB 1.791 43.861 42.059 0.020 0.000 1.240 2 L HN 0.940 nan 8.230 nan 0.000 0.427 3 T N 1.522 116.087 114.554 0.017 0.000 2.829 3 T HA 0.609 4.961 4.350 0.003 0.000 0.280 3 T C -0.489 174.224 174.700 0.020 0.000 0.999 3 T CA -0.680 61.430 62.100 0.016 0.000 0.983 3 T CB 1.753 70.628 68.868 0.013 0.000 0.968 3 T HN 0.252 nan 8.240 nan 0.000 0.446 4 V N 3.437 123.364 119.914 0.021 0.000 2.311 4 V HA 0.425 4.547 4.120 0.003 0.000 0.275 4 V C -0.397 175.708 176.094 0.018 0.000 1.022 4 V CA -0.609 61.704 62.300 0.023 0.000 0.830 4 V CB 0.793 32.631 31.823 0.026 0.000 1.012 4 V HN 1.003 nan 8.190 nan 0.000 0.452 5 D N 4.877 125.289 120.400 0.020 0.000 2.414 5 D HA 0.394 5.037 4.640 0.003 0.000 0.232 5 D C 0.178 176.495 176.300 0.029 0.000 1.070 5 D CA -0.326 53.686 54.000 0.019 0.000 0.839 5 D CB 1.614 42.422 40.800 0.014 0.000 1.079 5 D HN 0.429 nan 8.370 nan 0.000 0.521 6 L N 2.337 123.583 121.223 0.038 0.000 2.928 6 L HA 0.246 4.588 4.340 0.003 0.000 0.246 6 L C 0.562 177.450 176.870 0.030 0.000 1.239 6 L CA -0.401 54.478 54.840 0.066 0.000 1.035 6 L CB 0.103 42.239 42.059 0.129 0.000 1.360 6 L HN 0.165 nan 8.230 nan 0.000 0.529 7 S N 0.678 116.384 115.700 0.009 0.000 2.558 7 S HA 0.256 4.728 4.470 0.003 0.000 0.293 7 S C 1.348 175.931 174.600 -0.028 0.000 1.292 7 S CA 0.873 59.067 58.200 -0.010 0.000 1.063 7 S CB 0.940 64.136 63.200 -0.007 0.000 0.831 7 S HN 0.728 nan 8.310 nan 0.000 0.499 8 G N 2.192 110.960 108.800 -0.052 0.000 2.268 8 G HA2 -0.217 3.746 3.960 0.003 0.000 0.240 8 G HA3 -0.217 3.746 3.960 0.003 0.000 0.240 8 G C -0.043 174.776 174.900 -0.134 0.000 1.010 8 G CA -0.093 44.961 45.100 -0.077 0.000 0.618 8 G HN 0.538 nan 8.290 nan 0.000 0.516 9 K N 0.874 121.191 120.400 -0.138 0.000 2.154 9 K HA 0.594 4.916 4.320 0.003 0.000 0.264 9 K C 0.121 176.527 176.600 -0.324 0.000 1.008 9 K CA -0.122 56.018 56.287 -0.245 0.000 0.937 9 K CB 1.068 33.468 32.500 -0.168 0.000 1.002 9 K HN 0.191 nan 8.250 nan 0.000 0.469 10 K N 0.713 120.827 120.400 -0.476 0.000 2.345 10 K HA 0.597 4.919 4.320 0.003 0.000 0.255 10 K C -0.843 175.533 176.600 -0.373 0.000 0.934 10 K CA -0.752 55.151 56.287 -0.639 0.000 0.801 10 K CB 2.264 34.198 32.500 -0.943 0.000 1.137 10 K HN 0.664 nan 8.250 nan 0.000 0.424 11 A N 2.705 125.435 122.820 -0.151 0.000 2.371 11 A HA 0.665 4.987 4.320 0.003 0.000 0.311 11 A C -1.458 176.290 177.584 0.274 0.000 1.068 11 A CA -0.726 51.394 52.037 0.139 0.000 0.744 11 A CB 1.094 20.224 19.000 0.216 0.000 1.239 11 A HN 0.529 nan 8.150 nan 0.000 0.435 12 L N 3.101 124.473 121.223 0.248 0.000 2.305 12 L HA 0.715 5.057 4.340 0.003 0.000 0.284 12 L C -1.210 175.752 176.870 0.153 0.000 1.013 12 L CA -0.320 54.636 54.840 0.195 0.000 0.819 12 L CB 1.728 43.836 42.059 0.081 0.000 1.227 12 L HN 0.374 nan 8.230 nan 0.000 0.417 13 V N 6.740 126.739 119.914 0.142 0.000 2.326 13 V HA 0.432 4.554 4.120 0.003 0.000 0.281 13 V C 0.046 176.204 176.094 0.106 0.000 1.015 13 V CA -0.395 61.979 62.300 0.123 0.000 0.823 13 V CB 1.231 33.127 31.823 0.122 0.000 1.009 13 V HN 0.768 nan 8.190 nan 0.000 0.436 14 M N 3.833 123.483 119.600 0.083 0.000 2.113 14 M HA 0.638 5.120 4.480 0.003 0.000 0.352 14 M C 0.713 177.023 176.300 0.016 0.000 1.170 14 M CA -0.133 55.197 55.300 0.049 0.000 1.053 14 M CB 1.423 34.055 32.600 0.053 0.000 1.601 14 M HN 0.826 nan 8.290 nan 0.000 0.459 15 G N 2.339 111.157 108.800 0.031 0.000 2.932 15 G HA2 0.050 4.012 3.960 0.003 0.000 0.180 15 G HA3 0.050 4.012 3.960 0.003 0.000 0.180 15 G C -0.906 174.030 174.900 0.059 0.000 1.072 15 G CA -0.393 44.716 45.100 0.016 0.000 0.997 15 G HN 0.880 nan 8.290 nan 0.000 0.541 16 V N -1.734 118.237 119.914 0.095 0.000 2.604 16 V HA 0.961 5.083 4.120 0.003 0.000 0.305 16 V C 0.412 176.544 176.094 0.062 0.000 1.043 16 V CA 0.312 62.673 62.300 0.103 0.000 0.888 16 V CB 1.734 33.653 31.823 0.159 0.000 0.995 16 V HN 0.293 nan 8.190 nan 0.000 0.429 17 T N 3.134 117.695 114.554 0.012 0.000 3.174 17 T HA 0.258 4.610 4.350 0.003 0.000 0.252 17 T C 0.442 175.088 174.700 -0.090 0.000 0.984 17 T CA 0.984 63.068 62.100 -0.027 0.000 1.113 17 T CB 0.131 68.986 68.868 -0.021 0.000 1.088 17 T HN 0.969 nan 8.240 nan 0.000 0.442 18 N N -0.069 118.562 118.700 -0.116 0.000 3.418 18 N HA 0.235 4.977 4.740 0.003 0.000 0.316 18 N C 0.040 175.370 175.510 -0.300 0.000 1.601 18 N CA -0.699 52.230 53.050 -0.202 0.000 0.805 18 N CB 0.546 38.946 38.487 -0.145 0.000 1.873 18 N HN -0.125 nan 8.380 nan 0.000 0.615 19 Q N -0.915 118.676 119.800 -0.350 0.000 2.488 19 Q HA 0.181 4.523 4.340 0.003 0.000 0.211 19 Q C 0.840 176.823 176.000 -0.027 0.000 0.967 19 Q CA 0.736 56.294 55.803 -0.407 0.000 0.926 19 Q CB 0.016 28.577 28.738 -0.295 0.000 0.992 19 Q HN 0.411 nan 8.270 nan 0.000 0.506 20 R N -0.754 119.732 120.500 -0.024 0.000 2.276 20 R HA 0.129 4.471 4.340 0.003 0.000 0.196 20 R C 0.361 176.700 176.300 0.065 0.000 0.961 20 R CA -0.124 55.996 56.100 0.034 0.000 1.024 20 R CB 0.479 30.773 30.300 -0.011 0.000 0.940 20 R HN -0.061 nan 8.270 nan 0.000 0.480 21 S N 1.391 117.134 115.700 0.071 0.000 2.546 21 S HA 0.017 4.489 4.470 0.003 0.000 0.290 21 S C 1.488 176.174 174.600 0.143 0.000 1.290 21 S CA -0.179 58.076 58.200 0.093 0.000 1.069 21 S CB 0.604 63.863 63.200 0.098 0.000 0.846 21 S HN 0.214 nan 8.310 nan 0.000 0.495 22 L N 3.194 124.474 121.223 0.095 0.000 2.131 22 L HA -0.069 4.273 4.340 0.003 0.000 0.210 22 L C 2.681 179.603 176.870 0.087 0.000 1.092 22 L CA 1.208 56.101 54.840 0.088 0.000 0.759 22 L CB -1.098 41.002 42.059 0.069 0.000 0.903 22 L HN 0.856 nan 8.230 nan 0.000 0.435 23 G N 0.119 108.975 108.800 0.094 0.000 2.440 23 G HA2 -0.345 3.617 3.960 0.003 0.000 0.218 23 G HA3 -0.345 3.617 3.960 0.003 0.000 0.218 23 G C 1.486 176.458 174.900 0.120 0.000 1.154 23 G CA 0.705 45.862 45.100 0.095 0.000 0.767 23 G HN 0.307 nan 8.290 nan 0.000 0.552 24 F N 2.368 122.336 119.950 0.030 0.000 2.146 24 F HA 0.156 4.684 4.527 0.003 0.000 0.298 24 F C 2.777 178.596 175.800 0.030 0.000 1.096 24 F CA 1.041 59.059 58.000 0.031 0.000 1.275 24 F CB -0.325 38.689 39.000 0.022 0.000 1.008 24 F HN 0.227 nan 8.300 nan 0.000 0.480 25 A N 0.797 123.618 122.820 0.002 0.000 1.908 25 A HA -0.191 4.131 4.320 0.003 0.000 0.218 25 A C 2.295 179.798 177.584 -0.134 0.000 1.181 25 A CA 2.182 54.173 52.037 -0.076 0.000 0.627 25 A CB -1.225 17.794 19.000 0.031 0.000 0.818 25 A HN 0.508 nan 8.150 nan 0.000 0.445 26 I N -0.526 119.996 120.570 -0.079 0.000 2.286 26 I HA -0.207 3.965 4.170 0.003 0.000 0.245 26 I C 2.976 179.028 176.117 -0.109 0.000 1.104 26 I CA 0.877 62.137 61.300 -0.068 0.000 1.397 26 I CB -0.474 37.515 38.000 -0.020 0.000 1.072 26 I HN 0.339 nan 8.210 nan 0.000 0.417 27 A N 1.149 123.886 122.820 -0.138 0.000 1.917 27 A HA -0.245 4.077 4.320 0.003 0.000 0.219 27 A C 2.574 180.012 177.584 -0.243 0.000 1.182 27 A CA 2.188 54.136 52.037 -0.149 0.000 0.633 27 A CB -0.930 18.004 19.000 -0.110 0.000 0.819 27 A HN 0.444 nan 8.150 nan 0.000 0.448 28 A N -0.545 122.001 122.820 -0.456 0.000 1.883 28 A HA -0.175 4.147 4.320 0.003 0.000 0.217 28 A C 2.113 179.590 177.584 -0.177 0.000 1.186 28 A CA 1.898 53.706 52.037 -0.381 0.000 0.624 28 A CB -0.360 18.351 19.000 -0.481 0.000 0.822 28 A HN 0.383 nan 8.150 nan 0.000 0.444 29 K N -0.278 120.038 120.400 -0.141 0.000 2.097 29 K HA 0.035 4.357 4.320 0.003 0.000 0.205 29 K C 1.928 178.491 176.600 -0.060 0.000 1.050 29 K CA 0.925 57.165 56.287 -0.078 0.000 0.938 29 K CB -0.624 31.840 32.500 -0.059 0.000 0.718 29 K HN 0.552 nan 8.250 nan 0.000 0.442 30 L N 0.830 122.014 121.223 -0.065 0.000 2.017 30 L HA -0.199 4.143 4.340 0.003 0.000 0.208 30 L C 2.564 179.430 176.870 -0.006 0.000 1.073 30 L CA 1.231 56.053 54.840 -0.031 0.000 0.745 30 L CB -0.422 41.635 42.059 -0.004 0.000 0.894 30 L HN 0.071 nan 8.230 nan 0.000 0.432 31 K N 0.635 121.022 120.400 -0.022 0.000 2.026 31 K HA -0.248 4.074 4.320 0.003 0.000 0.208 31 K C 2.027 178.621 176.600 -0.010 0.000 1.048 31 K CA 1.655 57.937 56.287 -0.010 0.000 0.929 31 K CB -0.199 32.290 32.500 -0.018 0.000 0.713 31 K HN 0.238 nan 8.250 nan 0.000 0.439 32 E N -0.716 119.469 120.200 -0.025 0.000 2.118 32 E HA -0.190 4.162 4.350 0.003 0.000 0.195 32 E C 1.399 177.995 176.600 -0.006 0.000 0.992 32 E CA 1.158 57.548 56.400 -0.015 0.000 0.804 32 E CB -0.170 29.517 29.700 -0.023 0.000 0.741 32 E HN 0.424 nan 8.360 nan 0.000 0.458 33 A N -0.367 122.449 122.820 -0.006 0.000 2.206 33 A HA 0.184 4.506 4.320 0.003 0.000 0.211 33 A C 1.693 179.285 177.584 0.013 0.000 1.158 33 A CA 1.105 53.144 52.037 0.003 0.000 0.761 33 A CB -0.137 18.863 19.000 -0.001 0.000 0.801 33 A HN 0.490 nan 8.150 nan 0.000 0.473 34 G N -2.570 106.237 108.800 0.012 0.000 2.192 34 G HA2 0.185 4.147 3.960 0.003 0.000 0.193 34 G HA3 0.185 4.147 3.960 0.003 0.000 0.193 34 G C 0.381 175.287 174.900 0.010 0.000 0.999 34 G CA 0.100 45.206 45.100 0.011 0.000 0.659 34 G HN 1.426 nan 8.290 nan 0.000 0.503 35 A N 0.036 122.871 122.820 0.026 0.000 2.332 35 A HA 0.660 4.983 4.320 0.003 0.000 0.258 35 A C 0.422 177.995 177.584 -0.018 0.000 1.087 35 A CA 0.539 52.585 52.037 0.014 0.000 0.802 35 A CB 0.504 19.561 19.000 0.094 0.000 1.042 35 A HN 0.610 nan 8.150 nan 0.000 0.489 36 E N 0.575 120.721 120.200 -0.091 0.000 2.283 36 E HA 0.489 4.841 4.350 0.003 0.000 0.278 36 E C -1.326 175.258 176.600 -0.027 0.000 1.027 36 E CA -0.360 55.997 56.400 -0.072 0.000 0.843 36 E CB 0.876 30.485 29.700 -0.152 0.000 1.062 36 E HN 0.351 nan 8.360 nan 0.000 0.401 37 V N 3.120 123.109 119.914 0.126 0.000 2.540 37 V HA 0.605 4.727 4.120 0.003 0.000 0.302 37 V C -0.392 175.900 176.094 0.330 0.000 1.035 37 V CA -0.735 61.688 62.300 0.205 0.000 0.873 37 V CB 1.464 33.364 31.823 0.129 0.000 0.992 37 V HN 0.804 nan 8.190 nan 0.000 0.428 38 A N 5.952 129.026 122.820 0.422 0.000 2.304 38 A HA 0.905 5.228 4.320 0.003 0.000 0.323 38 A C -0.838 176.904 177.584 0.263 0.000 1.195 38 A CA -0.521 51.726 52.037 0.350 0.000 0.826 38 A CB 0.749 19.957 19.000 0.347 0.000 1.184 38 A HN 0.801 nan 8.150 nan 0.000 0.496 39 L N 2.240 123.604 121.223 0.236 0.000 2.317 39 L HA 0.587 4.929 4.340 0.003 0.000 0.281 39 L C 0.524 177.533 176.870 0.231 0.000 1.024 39 L CA -0.546 54.423 54.840 0.216 0.000 0.810 39 L CB 2.012 44.202 42.059 0.217 0.000 1.240 39 L HN 0.780 nan 8.230 nan 0.000 0.427 40 S N 1.612 117.406 115.700 0.157 0.000 2.451 40 S HA 0.675 5.147 4.470 0.003 0.000 0.301 40 S C -0.821 173.824 174.600 0.076 0.000 1.116 40 S CA -0.652 57.589 58.200 0.069 0.000 1.093 40 S CB 1.145 64.326 63.200 -0.031 0.000 1.017 40 S HN 0.487 nan 8.310 nan 0.000 0.482 41 Y N 0.432 120.753 120.300 0.036 0.000 2.549 41 Y HA 0.552 5.105 4.550 0.006 0.000 0.339 41 Y C 1.282 177.181 175.900 -0.002 0.000 1.053 41 Y CA -1.295 56.809 58.100 0.008 0.000 1.105 41 Y CB 1.129 39.586 38.460 -0.006 0.000 1.258 41 Y HN 0.655 nan 8.280 nan 0.000 0.478 42 Q N 1.500 121.345 119.800 0.076 0.000 2.083 42 Q HA 0.298 4.640 4.340 0.003 0.000 0.198 42 Q C -0.281 175.705 176.000 -0.023 0.000 0.969 42 Q CA 1.284 57.079 55.803 -0.014 0.000 0.838 42 Q CB 0.093 28.827 28.738 -0.007 0.000 0.900 42 Q HN 0.885 nan 8.270 nan 0.000 0.436 43 A N -0.494 122.389 122.820 0.104 0.000 2.606 43 A HA 0.280 4.602 4.320 0.003 0.000 0.293 43 A C -0.131 177.593 177.584 0.233 0.000 1.082 43 A CA -0.222 51.871 52.037 0.093 0.000 0.685 43 A CB 1.199 20.218 19.000 0.032 0.000 1.284 43 A HN 0.184 nan 8.150 nan 0.000 0.408 44 E N 1.021 121.318 120.200 0.161 0.000 2.171 44 E HA -0.261 4.091 4.350 0.003 0.000 0.197 44 E C 1.798 178.443 176.600 0.075 0.000 0.997 44 E CA 2.397 58.895 56.400 0.164 0.000 0.810 44 E CB -0.222 29.526 29.700 0.080 0.000 0.738 44 E HN 0.664 nan 8.360 nan 0.000 0.467 45 R N 0.147 120.672 120.500 0.042 0.000 2.159 45 R HA -0.111 4.231 4.340 0.003 0.000 0.237 45 R C 1.935 178.212 176.300 -0.039 0.000 1.131 45 R CA 1.634 57.731 56.100 -0.005 0.000 0.982 45 R CB -0.648 29.648 30.300 -0.007 0.000 0.868 45 R HN 0.273 nan 8.270 nan 0.000 0.453 46 L N 0.542 121.752 121.223 -0.022 0.000 2.591 46 L HA 0.172 4.514 4.340 0.003 0.000 0.228 46 L C 2.638 179.264 176.870 -0.407 0.000 1.133 46 L CA 0.068 54.839 54.840 -0.116 0.000 0.880 46 L CB -0.223 41.843 42.059 0.013 0.000 1.033 46 L HN 0.201 nan 8.230 nan 0.000 0.450 47 R N 1.227 121.448 120.500 -0.465 0.000 2.103 47 R HA -0.175 4.167 4.340 0.003 0.000 0.242 47 R C -0.549 175.500 176.300 -0.419 0.000 1.142 47 R CA 1.842 57.534 56.100 -0.679 0.000 0.960 47 R CB -0.895 29.220 30.300 -0.307 0.000 0.858 47 R HN 0.207 nan 8.270 nan 0.000 0.439 48 P HA -0.126 nan 4.420 nan 0.000 0.218 48 P C 0.565 177.753 177.300 -0.186 0.000 1.149 48 P CA 1.173 64.166 63.100 -0.180 0.000 0.817 48 P CB 0.004 31.629 31.700 -0.125 0.000 0.785 49 E N -0.284 119.793 120.200 -0.205 0.000 2.072 49 E HA -0.081 4.271 4.350 0.003 0.000 0.190 49 E C 2.108 178.578 176.600 -0.216 0.000 0.982 49 E CA 1.272 57.559 56.400 -0.189 0.000 0.803 49 E CB -0.898 28.704 29.700 -0.164 0.000 0.755 49 E HN 0.135 nan 8.360 nan 0.000 0.453 50 A N 1.611 124.255 122.820 -0.294 0.000 1.908 50 A HA -0.237 4.085 4.320 0.003 0.000 0.218 50 A C 2.042 179.522 177.584 -0.174 0.000 1.181 50 A CA 1.716 53.602 52.037 -0.253 0.000 0.627 50 A CB -0.534 18.180 19.000 -0.476 0.000 0.818 50 A HN 0.227 nan 8.150 nan 0.000 0.445 51 E N -0.200 119.880 120.200 -0.201 0.000 2.085 51 E HA -0.206 4.147 4.350 0.003 0.000 0.194 51 E C 2.029 178.574 176.600 -0.093 0.000 0.994 51 E CA 1.438 57.763 56.400 -0.126 0.000 0.801 51 E CB -0.148 29.477 29.700 -0.125 0.000 0.743 51 E HN 0.571 nan 8.360 nan 0.000 0.453 52 K N 0.368 120.699 120.400 -0.116 0.000 2.148 52 K HA -0.086 4.236 4.320 0.003 0.000 0.204 52 K C 2.158 178.695 176.600 -0.105 0.000 1.050 52 K CA 0.752 56.977 56.287 -0.104 0.000 0.942 52 K CB -0.014 32.410 32.500 -0.126 0.000 0.724 52 K HN 0.163 nan 8.250 nan 0.000 0.446 53 L N 0.180 121.321 121.223 -0.137 0.000 2.072 53 L HA -0.100 4.242 4.340 0.003 0.000 0.205 53 L C 2.589 179.525 176.870 0.111 0.000 1.079 53 L CA 0.850 55.618 54.840 -0.119 0.000 0.752 53 L CB -0.599 41.349 42.059 -0.185 0.000 0.906 53 L HN 0.152 nan 8.230 nan 0.000 0.436 54 A N 0.290 123.147 122.820 0.061 0.000 1.902 54 A HA -0.277 4.045 4.320 0.003 0.000 0.217 54 A C 2.240 179.864 177.584 0.067 0.000 1.181 54 A CA 2.025 54.108 52.037 0.077 0.000 0.623 54 A CB -0.519 18.498 19.000 0.028 0.000 0.818 54 A HN 0.482 nan 8.150 nan 0.000 0.443 55 E N -0.146 120.072 120.200 0.031 0.000 2.077 55 E HA -0.086 4.266 4.350 0.003 0.000 0.193 55 E C 2.020 178.653 176.600 0.054 0.000 0.989 55 E CA 1.120 57.536 56.400 0.026 0.000 0.800 55 E CB -0.297 29.402 29.700 -0.003 0.000 0.746 55 E HN 0.516 nan 8.360 nan 0.000 0.452 56 A N 0.691 123.558 122.820 0.079 0.000 2.019 56 A HA -0.091 4.231 4.320 0.003 0.000 0.219 56 A C 2.083 179.771 177.584 0.172 0.000 1.164 56 A CA 0.906 53.022 52.037 0.133 0.000 0.644 56 A CB -0.455 18.649 19.000 0.175 0.000 0.805 56 A HN 0.343 nan 8.150 nan 0.000 0.449 57 L N -1.379 119.955 121.223 0.184 0.000 2.478 57 L HA 0.129 4.471 4.340 0.003 0.000 0.223 57 L C 1.718 178.631 176.870 0.072 0.000 1.140 57 L CA 0.570 55.481 54.840 0.119 0.000 0.842 57 L CB -0.289 41.845 42.059 0.126 0.000 0.953 57 L HN 0.581 nan 8.230 nan 0.000 0.452 58 G N 0.090 108.930 108.800 0.066 0.000 2.136 58 G HA2 -0.094 3.868 3.960 0.003 0.000 0.242 58 G HA3 -0.094 3.868 3.960 0.003 0.000 0.242 58 G C 0.478 175.403 174.900 0.042 0.000 0.989 58 G CA -0.026 45.101 45.100 0.045 0.000 0.682 58 G HN 0.821 nan 8.290 nan 0.000 0.522 59 G N -1.842 106.990 108.800 0.052 0.000 2.760 59 G HA2 0.637 4.599 3.960 0.003 0.000 0.540 59 G HA3 0.637 4.599 3.960 0.003 0.000 0.540 59 G C -0.474 174.469 174.900 0.071 0.000 1.476 59 G CA 0.976 46.106 45.100 0.051 0.000 0.949 59 G HN 2.442 nan 8.290 nan 0.000 0.633 60 A N 2.191 125.053 122.820 0.071 0.000 2.577 60 A HA 0.824 5.146 4.320 0.003 0.000 0.297 60 A C -0.332 177.287 177.584 0.057 0.000 1.060 60 A CA -0.741 51.355 52.037 0.099 0.000 0.697 60 A CB 1.084 20.159 19.000 0.125 0.000 1.281 60 A HN 1.394 nan 8.150 nan 0.000 0.402 61 L N 1.556 122.820 121.223 0.068 0.000 2.439 61 L HA 0.447 4.789 4.340 0.003 0.000 0.269 61 L C -0.484 176.305 176.870 -0.134 0.000 1.179 61 L CA -0.058 54.729 54.840 -0.087 0.000 0.828 61 L CB 0.510 42.518 42.059 -0.085 0.000 1.106 61 L HN 0.596 nan 8.230 nan 0.000 0.467 62 L N 2.468 123.479 121.223 -0.354 0.000 2.362 62 L HA 0.597 4.939 4.340 0.003 0.000 0.271 62 L C -1.127 175.398 176.870 -0.575 0.000 1.002 62 L CA -0.438 54.288 54.840 -0.189 0.000 0.818 62 L CB 1.893 43.967 42.059 0.025 0.000 1.298 62 L HN 0.339 nan 8.230 nan 0.000 0.420 63 F N 0.592 120.533 119.950 -0.016 0.000 2.591 63 F HA 0.494 5.022 4.527 0.002 0.000 0.309 63 F C -0.108 175.366 175.800 -0.543 0.000 1.098 63 F CA -0.639 57.243 58.000 -0.197 0.000 0.937 63 F CB 2.059 40.926 39.000 -0.223 0.000 1.250 63 F HN 0.321 nan 8.300 nan 0.000 0.447 64 R N 2.120 122.352 120.500 -0.447 0.000 2.265 64 R HA 0.859 5.201 4.340 0.003 0.000 0.319 64 R C -1.399 174.717 176.300 -0.307 0.000 1.006 64 R CA -0.385 55.285 56.100 -0.716 0.000 0.880 64 R CB 0.967 30.986 30.300 -0.468 0.000 1.077 64 R HN 0.826 nan 8.270 nan 0.000 0.454 65 A N 4.085 126.742 122.820 -0.272 0.000 2.465 65 A HA 0.198 4.520 4.320 0.003 0.000 0.292 65 A C -1.648 175.881 177.584 -0.092 0.000 1.041 65 A CA -0.843 51.116 52.037 -0.131 0.000 0.718 65 A CB 1.531 20.473 19.000 -0.097 0.000 1.266 65 A HN 0.748 nan 8.150 nan 0.000 0.403 66 D N 2.731 123.097 120.400 -0.057 0.000 2.280 66 D HA 0.267 4.909 4.640 0.003 0.000 0.243 66 D C 1.425 177.727 176.300 0.002 0.000 1.129 66 D CA 0.092 54.072 54.000 -0.034 0.000 0.848 66 D CB 1.800 42.578 40.800 -0.037 0.000 1.107 66 D HN 0.602 nan 8.370 nan 0.000 0.471 67 V N 2.016 121.943 119.914 0.021 0.000 3.241 67 V HA -0.110 4.012 4.120 0.003 0.000 0.269 67 V C 1.836 177.983 176.094 0.090 0.000 1.151 67 V CA 1.743 64.082 62.300 0.065 0.000 1.158 67 V CB -1.318 30.557 31.823 0.086 0.000 0.764 67 V HN 0.665 nan 8.190 nan 0.000 0.508 68 T N -3.101 111.492 114.554 0.064 0.000 3.088 68 T HA 0.063 4.415 4.350 0.003 0.000 0.259 68 T C 0.881 175.618 174.700 0.061 0.000 1.122 68 T CA 0.274 62.418 62.100 0.074 0.000 1.095 68 T CB -0.221 68.676 68.868 0.047 0.000 0.930 68 T HN 0.514 nan 8.240 nan 0.000 0.508 69 Q N 1.821 121.649 119.800 0.047 0.000 2.431 69 Q HA 0.300 4.642 4.340 0.003 0.000 0.249 69 Q C -0.095 175.933 176.000 0.047 0.000 1.025 69 Q CA -0.364 55.460 55.803 0.035 0.000 0.835 69 Q CB 1.535 30.282 28.738 0.015 0.000 1.207 69 Q HN 0.322 nan 8.270 nan 0.000 0.490 70 D N 1.782 122.215 120.400 0.054 0.000 2.144 70 D HA -0.173 4.469 4.640 0.003 0.000 0.199 70 D C 1.060 177.387 176.300 0.045 0.000 0.984 70 D CA 1.285 55.321 54.000 0.060 0.000 0.834 70 D CB 0.569 41.405 40.800 0.060 0.000 0.955 70 D HN 0.562 nan 8.370 nan 0.000 0.465 71 E N 0.782 121.000 120.200 0.031 0.000 2.058 71 E HA -0.187 4.165 4.350 0.003 0.000 0.194 71 E C 2.035 178.648 176.600 0.021 0.000 0.997 71 E CA 0.980 57.394 56.400 0.023 0.000 0.801 71 E CB -0.049 29.660 29.700 0.015 0.000 0.746 71 E HN 0.403 nan 8.360 nan 0.000 0.450 72 E N 0.414 120.623 120.200 0.016 0.000 2.150 72 E HA -0.156 4.196 4.350 0.003 0.000 0.193 72 E C 2.179 178.786 176.600 0.012 0.000 0.985 72 E CA 0.614 57.016 56.400 0.003 0.000 0.814 72 E CB -0.020 29.673 29.700 -0.012 0.000 0.752 72 E HN 0.267 nan 8.360 nan 0.000 0.466 73 L N 1.069 122.322 121.223 0.049 0.000 2.072 73 L HA -0.174 4.168 4.340 0.003 0.000 0.205 73 L C 1.932 178.898 176.870 0.160 0.000 1.079 73 L CA 0.842 55.751 54.840 0.115 0.000 0.752 73 L CB -0.289 41.847 42.059 0.129 0.000 0.906 73 L HN 0.049 nan 8.230 nan 0.000 0.436 74 D N 0.406 120.862 120.400 0.093 0.000 2.123 74 D HA -0.174 4.468 4.640 0.003 0.000 0.196 74 D C 2.209 178.541 176.300 0.054 0.000 0.992 74 D CA 1.564 55.611 54.000 0.079 0.000 0.833 74 D CB -0.043 40.782 40.800 0.042 0.000 0.954 74 D HN 0.306 nan 8.370 nan 0.000 0.455 75 A N 0.598 123.429 122.820 0.018 0.000 1.930 75 A HA -0.109 4.214 4.320 0.003 0.000 0.217 75 A C 2.131 179.665 177.584 -0.084 0.000 1.175 75 A CA 0.902 52.931 52.037 -0.013 0.000 0.627 75 A CB -0.655 18.343 19.000 -0.003 0.000 0.815 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 L N -1.327 119.813 121.223 -0.138 0.000 1.989 76 L HA -0.107 4.235 4.340 0.003 0.000 0.211 76 L C 2.145 178.644 176.870 -0.619 0.000 1.071 76 L CA 2.156 56.749 54.840 -0.411 0.000 0.749 76 L CB -0.826 40.987 42.059 -0.410 0.000 0.890 76 L HN 0.335 nan 8.230 nan 0.000 0.431 77 F N -0.275 119.533 119.950 -0.236 0.000 2.259 77 F HA -0.001 4.526 4.527 0.000 0.000 0.298 77 F C 2.452 178.142 175.800 -0.184 0.000 1.088 77 F CA 1.026 58.901 58.000 -0.210 0.000 1.358 77 F CB -0.999 37.925 39.000 -0.127 0.000 1.040 77 F HN 0.207 nan 8.300 nan 0.000 0.505 78 A N 0.324 123.132 122.820 -0.020 0.000 1.883 78 A HA -0.118 4.204 4.320 0.003 0.000 0.217 78 A C 2.582 180.105 177.584 -0.101 0.000 1.186 78 A CA 1.932 53.947 52.037 -0.037 0.000 0.624 78 A CB -1.586 17.407 19.000 -0.013 0.000 0.822 78 A HN 0.393 nan 8.150 nan 0.000 0.444 79 G N -0.900 107.788 108.800 -0.187 0.000 2.422 79 G HA2 -0.074 3.888 3.960 0.003 0.000 0.218 79 G HA3 -0.074 3.888 3.960 0.003 0.000 0.218 79 G C 1.493 176.181 174.900 -0.354 0.000 1.146 79 G CA 1.190 46.186 45.100 -0.172 0.000 0.769 79 G HN 0.325 nan 8.290 nan 0.000 0.547 80 V N 0.556 120.066 119.914 -0.674 0.000 2.453 80 V HA -0.092 4.030 4.120 0.003 0.000 0.247 80 V C 2.664 178.594 176.094 -0.272 0.000 1.048 80 V CA 2.115 64.020 62.300 -0.658 0.000 1.049 80 V CB -0.251 31.142 31.823 -0.716 0.000 0.672 80 V HN 0.414 nan 8.190 nan 0.000 0.457 81 K N 0.291 120.614 120.400 -0.128 0.000 2.026 81 K HA -0.279 4.043 4.320 0.003 0.000 0.208 81 K C 2.213 178.812 176.600 -0.002 0.000 1.048 81 K CA 2.179 58.460 56.287 -0.010 0.000 0.929 81 K CB -0.135 32.374 32.500 0.014 0.000 0.713 81 K HN 0.571 nan 8.250 nan 0.000 0.439 82 E N -0.153 120.031 120.200 -0.026 0.000 2.058 82 E HA -0.205 4.147 4.350 0.003 0.000 0.194 82 E C 1.681 178.292 176.600 0.018 0.000 0.997 82 E CA 1.401 57.802 56.400 0.002 0.000 0.801 82 E CB -0.153 29.549 29.700 0.004 0.000 0.746 82 E HN 0.421 nan 8.360 nan 0.000 0.450 83 A N -0.437 122.369 122.820 -0.025 0.000 1.930 83 A HA -0.032 4.290 4.320 0.003 0.000 0.215 83 A C 1.670 179.364 177.584 0.183 0.000 1.176 83 A CA 0.947 52.986 52.037 0.003 0.000 0.632 83 A CB -0.280 18.638 19.000 -0.137 0.000 0.819 83 A HN 0.363 nan 8.150 nan 0.000 0.445 84 F N -1.836 118.130 119.950 0.026 0.000 2.602 84 F HA 0.354 4.885 4.527 0.005 0.000 0.284 84 F C 2.167 177.965 175.800 -0.003 0.000 1.111 84 F CA 0.250 58.255 58.000 0.008 0.000 1.405 84 F CB -0.525 38.471 39.000 -0.006 0.000 1.121 84 F HN 0.399 nan 8.300 nan 0.000 0.603 85 G N 0.103 109.010 108.800 0.179 0.000 5.045 85 G HA2 -0.204 3.758 3.960 0.003 0.000 0.229 85 G HA3 -0.204 3.758 3.960 0.003 0.000 0.229 85 G C 0.779 175.730 174.900 0.085 0.000 1.440 85 G CA 0.062 45.221 45.100 0.097 0.000 0.936 85 G HN 0.757 nan 8.290 nan 0.000 0.690 86 G N -0.607 108.237 108.800 0.074 0.000 2.644 86 G HA2 0.785 4.747 3.960 0.003 0.000 0.307 86 G HA3 0.785 4.747 3.960 0.003 0.000 0.307 86 G C -1.522 173.408 174.900 0.051 0.000 1.250 86 G CA -0.023 45.104 45.100 0.044 0.000 0.996 86 G HN 1.263 nan 8.290 nan 0.000 0.489 87 L N -0.510 120.726 121.223 0.022 0.000 2.381 87 L HA 0.549 4.891 4.340 0.003 0.000 0.268 87 L C 0.096 176.895 176.870 -0.118 0.000 0.997 87 L CA -0.581 54.263 54.840 0.006 0.000 0.818 87 L CB 2.128 44.262 42.059 0.126 0.000 1.310 87 L HN 0.596 nan 8.230 nan 0.000 0.416 88 D N 2.579 122.800 120.400 -0.298 0.000 2.338 88 D HA 0.051 4.693 4.640 0.003 0.000 0.224 88 D C -0.712 175.382 176.300 -0.343 0.000 0.967 88 D CA 1.201 54.891 54.000 -0.516 0.000 0.896 88 D CB 0.524 40.691 40.800 -1.054 0.000 1.028 88 D HN 0.296 nan 8.370 nan 0.000 0.493 89 Y N 0.215 120.522 120.300 0.011 0.000 2.425 89 Y HA 0.536 5.087 4.550 0.003 0.000 0.344 89 Y C -0.554 175.384 175.900 0.064 0.000 0.969 89 Y CA -1.297 56.817 58.100 0.023 0.000 1.052 89 Y CB 1.746 40.209 38.460 0.004 0.000 1.215 89 Y HN -0.239 nan 8.280 nan 0.000 0.451 90 L N 3.229 124.594 121.223 0.236 0.000 2.406 90 L HA 0.808 5.150 4.340 0.003 0.000 0.272 90 L C -1.660 175.308 176.870 0.163 0.000 0.980 90 L CA -0.656 54.300 54.840 0.193 0.000 0.831 90 L CB 1.724 43.895 42.059 0.187 0.000 1.253 90 L HN 0.422 nan 8.230 nan 0.000 0.406 91 V N 4.806 124.813 119.914 0.156 0.000 2.384 91 V HA 0.369 4.491 4.120 0.003 0.000 0.287 91 V C -0.447 175.746 176.094 0.165 0.000 1.020 91 V CA -0.557 61.824 62.300 0.135 0.000 0.850 91 V CB 1.141 33.022 31.823 0.097 0.000 0.987 91 V HN 0.768 nan 8.190 nan 0.000 0.436 92 H N 5.217 124.325 119.070 0.064 0.000 2.661 92 H HA 0.624 5.181 4.556 0.002 0.000 0.290 92 H C -0.279 175.082 175.328 0.056 0.000 1.082 92 H CA -0.319 55.764 56.048 0.059 0.000 1.234 92 H CB 1.558 31.348 29.762 0.047 0.000 1.387 92 H HN 0.690 nan 8.280 nan 0.000 0.476 93 A N 7.801 130.496 122.820 -0.210 0.000 3.105 93 A HA 0.344 4.666 4.320 0.003 0.000 0.297 93 A C -0.502 176.975 177.584 -0.178 0.000 0.977 93 A CA -0.435 51.527 52.037 -0.125 0.000 1.020 93 A CB -0.318 18.677 19.000 -0.009 0.000 1.098 93 A HN 0.597 nan 8.150 nan 0.000 0.497 94 I N 0.916 121.257 120.570 -0.381 0.000 2.436 94 I HA 0.693 4.865 4.170 0.003 0.000 0.289 94 I C 0.026 176.074 176.117 -0.115 0.000 1.010 94 I CA -0.471 60.685 61.300 -0.240 0.000 1.098 94 I CB 2.086 39.914 38.000 -0.288 0.000 1.266 94 I HN 0.376 nan 8.210 nan 0.000 0.434 95 A N 5.963 128.786 122.820 0.006 0.000 2.574 95 A HA 0.856 5.178 4.320 0.003 0.000 0.297 95 A C -1.876 175.802 177.584 0.156 0.000 1.062 95 A CA -0.397 51.680 52.037 0.067 0.000 0.686 95 A CB 1.862 20.890 19.000 0.047 0.000 1.285 95 A HN 0.556 nan 8.150 nan 0.000 0.403 96 F N 0.633 120.559 119.950 -0.040 0.000 2.650 96 F HA 0.748 5.278 4.527 0.005 0.000 0.310 96 F C -0.619 175.144 175.800 -0.061 0.000 1.112 96 F CA 0.159 58.133 58.000 -0.043 0.000 0.986 96 F CB 1.864 40.849 39.000 -0.025 0.000 1.285 96 F HN 1.291 nan 8.300 nan 0.000 0.440 97 A N 5.163 127.352 122.820 -1.053 0.000 2.486 97 A HA 0.810 5.132 4.320 0.003 0.000 0.300 97 A C -3.095 173.704 177.584 -1.308 0.000 1.048 97 A CA -1.851 49.628 52.037 -0.929 0.000 0.696 97 A CB 1.518 20.238 19.000 -0.468 0.000 1.278 97 A HN 0.432 nan 8.150 nan 0.000 0.405 98 P HA 0.090 nan 4.420 nan 0.000 0.264 98 P C 0.958 178.115 177.300 -0.238 0.000 1.183 98 P CA -0.046 62.828 63.100 -0.376 0.000 0.763 98 P CB 0.548 32.203 31.700 -0.075 0.000 0.807 99 R N 3.895 124.328 120.500 -0.111 0.000 2.119 99 R HA -0.253 4.089 4.340 0.003 0.000 0.246 99 R C 1.857 178.134 176.300 -0.039 0.000 1.146 99 R CA 2.302 58.367 56.100 -0.059 0.000 0.962 99 R CB -0.252 30.050 30.300 0.004 0.000 0.863 99 R HN 0.632 nan 8.270 nan 0.000 0.442 100 E N -0.416 119.772 120.200 -0.019 0.000 2.150 100 E HA -0.160 4.192 4.350 0.003 0.000 0.193 100 E C 1.795 178.391 176.600 -0.006 0.000 0.985 100 E CA 1.111 57.509 56.400 -0.003 0.000 0.814 100 E CB -0.237 29.469 29.700 0.010 0.000 0.752 100 E HN 0.444 nan 8.360 nan 0.000 0.466 101 A N 1.412 124.215 122.820 -0.027 0.000 1.930 101 A HA -0.072 4.250 4.320 0.003 0.000 0.217 101 A C 2.239 179.819 177.584 -0.006 0.000 1.175 101 A CA 1.358 53.388 52.037 -0.011 0.000 0.627 101 A CB -0.257 18.724 19.000 -0.032 0.000 0.815 101 A HN 0.193 nan 8.150 nan 0.000 0.443 102 M N -0.648 118.924 119.600 -0.047 0.000 2.388 102 M HA 0.023 4.505 4.480 0.003 0.000 0.265 102 M C 1.612 177.921 176.300 0.015 0.000 1.088 102 M CA 1.002 56.284 55.300 -0.031 0.000 1.134 102 M CB -1.139 31.417 32.600 -0.073 0.000 1.384 102 M HN 0.507 nan 8.290 nan 0.000 0.447 103 E N -0.184 120.024 120.200 0.012 0.000 2.250 103 E HA 0.084 4.436 4.350 0.003 0.000 0.192 103 E C 1.472 178.094 176.600 0.036 0.000 0.986 103 E CA 0.358 56.774 56.400 0.026 0.000 0.849 103 E CB 0.237 29.948 29.700 0.019 0.000 0.797 103 E HN 0.453 nan 8.360 nan 0.000 0.482 104 G N 0.723 109.545 108.800 0.036 0.000 2.666 104 G HA2 0.236 4.199 3.960 0.003 0.000 0.207 104 G HA3 0.236 4.199 3.960 0.003 0.000 0.207 104 G C -0.098 174.839 174.900 0.062 0.000 1.481 104 G CA -0.530 44.595 45.100 0.041 0.000 1.071 104 G HN -0.036 nan 8.290 nan 0.000 0.572 105 R N -1.375 119.162 120.500 0.061 0.000 2.536 105 R HA 0.265 4.607 4.340 0.003 0.000 0.279 105 R C 0.740 177.111 176.300 0.120 0.000 1.001 105 R CA -0.702 55.452 56.100 0.091 0.000 1.027 105 R CB 1.218 31.558 30.300 0.066 0.000 1.096 105 R HN 0.570 nan 8.270 nan 0.000 0.502 106 Y N 2.205 122.539 120.300 0.056 0.000 2.114 106 Y HA -0.258 4.294 4.550 0.003 0.000 0.282 106 Y C 1.880 177.827 175.900 0.079 0.000 1.165 106 Y CA 1.726 59.873 58.100 0.078 0.000 1.148 106 Y CB -0.193 38.320 38.460 0.088 0.000 0.972 106 Y HN 0.673 nan 8.280 nan 0.000 0.504 107 I N 0.039 120.560 120.570 -0.082 0.000 2.423 107 I HA -0.294 3.878 4.170 0.003 0.000 0.254 107 I C 0.951 176.971 176.117 -0.161 0.000 1.151 107 I CA 1.908 63.109 61.300 -0.164 0.000 1.421 107 I CB -0.256 37.726 38.000 -0.031 0.000 1.079 107 I HN 0.213 nan 8.210 nan 0.000 0.431 108 D N 0.572 120.916 120.400 -0.094 0.000 2.328 108 D HA 0.053 4.695 4.640 0.003 0.000 0.221 108 D C 0.360 176.623 176.300 -0.062 0.000 1.072 108 D CA 0.235 54.197 54.000 -0.063 0.000 0.850 108 D CB -0.057 40.731 40.800 -0.020 0.000 0.922 108 D HN 0.250 nan 8.370 nan 0.000 0.516 109 T N 1.746 116.239 114.554 -0.102 0.000 2.867 109 T HA 0.113 4.465 4.350 0.003 0.000 0.297 109 T C 0.874 175.561 174.700 -0.022 0.000 0.989 109 T CA -0.189 61.897 62.100 -0.024 0.000 1.159 109 T CB 0.915 69.811 68.868 0.047 0.000 0.928 109 T HN -0.010 nan 8.240 nan 0.000 0.538 110 R N 2.043 122.554 120.500 0.018 0.000 2.594 110 R HA 0.206 4.548 4.340 0.003 0.000 0.272 110 R C 1.843 178.174 176.300 0.052 0.000 1.074 110 R CA -0.674 55.434 56.100 0.014 0.000 1.105 110 R CB 0.737 31.052 30.300 0.025 0.000 1.008 110 R HN 0.637 nan 8.270 nan 0.000 0.472 111 R N 1.365 121.871 120.500 0.009 0.000 2.096 111 R HA -0.243 4.099 4.340 0.003 0.000 0.240 111 R C 1.437 177.806 176.300 0.114 0.000 1.139 111 R CA 1.780 57.891 56.100 0.018 0.000 0.952 111 R CB 0.114 30.398 30.300 -0.026 0.000 0.854 111 R HN 0.554 nan 8.270 nan 0.000 0.436 112 Q N 0.164 120.016 119.800 0.088 0.000 2.245 112 Q HA -0.083 4.259 4.340 0.003 0.000 0.201 112 Q C 1.528 177.605 176.000 0.128 0.000 0.955 112 Q CA 1.138 57.002 55.803 0.101 0.000 0.870 112 Q CB -0.012 28.767 28.738 0.068 0.000 0.945 112 Q HN 0.434 nan 8.270 nan 0.000 0.461 113 D N -0.582 119.892 120.400 0.123 0.000 2.149 113 D HA -0.137 4.505 4.640 0.003 0.000 0.201 113 D C 1.542 177.927 176.300 0.143 0.000 0.972 113 D CA 0.558 54.624 54.000 0.110 0.000 0.835 113 D CB -0.351 40.492 40.800 0.073 0.000 0.966 113 D HN 0.297 nan 8.370 nan 0.000 0.476 114 W N 1.312 122.611 121.300 -0.002 0.000 2.355 114 W HA -0.090 4.570 4.660 0.000 0.000 0.309 114 W C 2.010 178.547 176.519 0.031 0.000 1.206 114 W CA 1.054 58.407 57.345 0.013 0.000 1.284 114 W CB -0.273 29.186 29.460 -0.001 0.000 1.145 114 W HN -0.103 nan 8.180 nan 0.000 0.502 115 L N 0.010 121.505 121.223 0.453 0.000 2.083 115 L HA -0.225 4.117 4.340 0.003 0.000 0.209 115 L C 2.426 179.365 176.870 0.115 0.000 1.083 115 L CA 0.885 55.912 54.840 0.311 0.000 0.752 115 L CB -1.081 41.139 42.059 0.269 0.000 0.899 115 L HN 0.107 nan 8.230 nan 0.000 0.433 116 L N 0.044 121.335 121.223 0.114 0.000 2.046 116 L HA -0.147 4.195 4.340 0.003 0.000 0.208 116 L C 2.620 179.542 176.870 0.086 0.000 1.077 116 L CA 1.989 56.899 54.840 0.116 0.000 0.747 116 L CB -0.721 41.437 42.059 0.166 0.000 0.896 116 L HN 0.155 nan 8.230 nan 0.000 0.432 117 A N -0.863 121.945 122.820 -0.019 0.000 1.902 117 A HA -0.142 4.180 4.320 0.003 0.000 0.217 117 A C 2.160 179.664 177.584 -0.133 0.000 1.181 117 A CA 1.672 53.642 52.037 -0.112 0.000 0.623 117 A CB -0.713 18.142 19.000 -0.242 0.000 0.818 117 A HN 0.399 nan 8.150 nan 0.000 0.443 118 L N -0.417 120.667 121.223 -0.232 0.000 2.056 118 L HA -0.148 4.194 4.340 0.003 0.000 0.207 118 L C 2.515 179.378 176.870 -0.012 0.000 1.078 118 L CA 2.203 56.916 54.840 -0.211 0.000 0.749 118 L CB -1.300 40.536 42.059 -0.372 0.000 0.901 118 L HN 0.678 nan 8.230 nan 0.000 0.433 119 E N -0.099 120.126 120.200 0.041 0.000 2.038 119 E HA -0.201 4.151 4.350 0.003 0.000 0.195 119 E C 2.201 178.906 176.600 0.176 0.000 1.000 119 E CA 1.764 58.246 56.400 0.137 0.000 0.803 119 E CB 0.180 29.945 29.700 0.108 0.000 0.750 119 E HN 0.213 nan 8.360 nan 0.000 0.448 120 V N 0.266 120.264 119.914 0.141 0.000 2.453 120 V HA -0.151 3.971 4.120 0.003 0.000 0.247 120 V C 2.152 178.334 176.094 0.147 0.000 1.048 120 V CA 1.887 64.278 62.300 0.152 0.000 1.049 120 V CB 0.014 31.949 31.823 0.187 0.000 0.672 120 V HN 0.231 nan 8.190 nan 0.000 0.457 121 S N -0.952 114.813 115.700 0.110 0.000 2.503 121 S HA 0.349 4.821 4.470 0.003 0.000 0.217 121 S C 1.616 176.294 174.600 0.131 0.000 0.999 121 S CA 0.772 59.035 58.200 0.105 0.000 0.914 121 S CB 0.626 63.842 63.200 0.026 0.000 0.782 121 S HN 0.609 nan 8.310 nan 0.000 0.520 122 A N -0.212 122.664 122.820 0.094 0.000 1.921 122 A HA 0.329 4.651 4.320 0.003 0.000 0.202 122 A C 1.557 179.169 177.584 0.047 0.000 1.721 122 A CA -0.041 52.032 52.037 0.060 0.000 1.025 122 A CB -0.927 18.090 19.000 0.028 0.000 1.060 122 A HN 0.332 nan 8.150 nan 0.000 0.535 123 Y N 2.814 123.117 120.300 0.006 0.000 2.207 123 Y HA -0.250 4.301 4.550 0.003 0.000 0.287 123 Y C 2.728 178.635 175.900 0.013 0.000 1.156 123 Y CA 2.020 60.123 58.100 0.004 0.000 1.182 123 Y CB -0.319 38.149 38.460 0.014 0.000 0.979 123 Y HN 0.410 nan 8.280 nan 0.000 0.521 124 S N -0.270 115.393 115.700 -0.061 0.000 2.402 124 S HA -0.252 4.220 4.470 0.003 0.000 0.233 124 S C 1.991 176.480 174.600 -0.186 0.000 1.030 124 S CA 1.422 59.584 58.200 -0.062 0.000 1.003 124 S CB -1.142 62.176 63.200 0.196 0.000 0.813 124 S HN 0.464 nan 8.310 nan 0.000 0.477 125 L N 1.855 122.876 121.223 -0.337 0.000 2.046 125 L HA 0.030 4.372 4.340 0.003 0.000 0.208 125 L C 2.499 179.149 176.870 -0.367 0.000 1.077 125 L CA 1.454 55.961 54.840 -0.556 0.000 0.747 125 L CB -0.771 40.921 42.059 -0.611 0.000 0.896 125 L HN 0.246 nan 8.230 nan 0.000 0.432 126 V N 0.135 119.807 119.914 -0.403 0.000 2.295 126 V HA -0.307 3.815 4.120 0.003 0.000 0.246 126 V C 2.823 178.651 176.094 -0.444 0.000 1.049 126 V CA 1.649 63.718 62.300 -0.386 0.000 1.024 126 V CB -1.581 30.011 31.823 -0.385 0.000 0.648 126 V HN 0.603 nan 8.190 nan 0.000 0.447 127 A N 0.694 123.105 122.820 -0.681 0.000 1.892 127 A HA -0.205 4.117 4.320 0.003 0.000 0.218 127 A C 2.429 179.855 177.584 -0.263 0.000 1.188 127 A CA 2.807 54.595 52.037 -0.415 0.000 0.631 127 A CB -0.883 17.921 19.000 -0.327 0.000 0.822 127 A HN 0.705 nan 8.150 nan 0.000 0.447 128 V N -2.820 116.971 119.914 -0.206 0.000 2.488 128 V HA 0.111 4.233 4.120 0.003 0.000 0.246 128 V C 2.522 178.435 176.094 -0.302 0.000 1.046 128 V CA 1.595 63.794 62.300 -0.169 0.000 1.053 128 V CB -1.338 30.567 31.823 0.136 0.000 0.679 128 V HN 0.538 nan 8.190 nan 0.000 0.458 129 A N 1.092 123.779 122.820 -0.221 0.000 1.902 129 A HA -0.201 4.121 4.320 0.003 0.000 0.217 129 A C 2.504 179.955 177.584 -0.222 0.000 1.181 129 A CA 2.157 54.083 52.037 -0.185 0.000 0.623 129 A CB -0.712 18.204 19.000 -0.141 0.000 0.818 129 A HN 0.644 nan 8.150 nan 0.000 0.443 130 R N -0.366 119.995 120.500 -0.232 0.000 2.083 130 R HA -0.145 4.198 4.340 0.003 0.000 0.237 130 R C 2.314 178.447 176.300 -0.280 0.000 1.137 130 R CA 1.804 57.783 56.100 -0.202 0.000 0.951 130 R CB -0.276 29.931 30.300 -0.155 0.000 0.851 130 R HN 0.510 nan 8.270 nan 0.000 0.434 131 R N -0.247 119.976 120.500 -0.462 0.000 2.115 131 R HA -0.010 4.332 4.340 0.003 0.000 0.230 131 R C 2.310 178.153 176.300 -0.762 0.000 1.111 131 R CA 1.184 56.880 56.100 -0.674 0.000 0.976 131 R CB -0.209 29.480 30.300 -1.019 0.000 0.870 131 R HN 0.298 nan 8.270 nan 0.000 0.445 132 A N 1.074 123.440 122.820 -0.757 0.000 1.968 132 A HA -0.177 4.145 4.320 0.003 0.000 0.217 132 A C 1.988 179.493 177.584 -0.131 0.000 1.169 132 A CA 1.116 52.975 52.037 -0.297 0.000 0.638 132 A CB -0.345 18.604 19.000 -0.086 0.000 0.812 132 A HN 0.392 nan 8.150 nan 0.000 0.446 133 E N 0.178 120.287 120.200 -0.151 0.000 2.086 133 E HA -0.212 4.140 4.350 0.003 0.000 0.205 133 E C -0.674 175.888 176.600 -0.063 0.000 1.027 133 E CA 1.933 58.278 56.400 -0.092 0.000 0.830 133 E CB -0.620 29.022 29.700 -0.096 0.000 0.751 133 E HN 0.506 nan 8.360 nan 0.000 0.456 134 P HA -0.097 nan 4.420 nan 0.000 0.225 134 P C 1.302 178.594 177.300 -0.014 0.000 1.156 134 P CA 0.986 64.063 63.100 -0.037 0.000 0.787 134 P CB -0.027 31.651 31.700 -0.037 0.000 0.802 135 L N -1.495 119.728 121.223 0.001 0.000 2.270 135 L HA 0.086 4.428 4.340 0.003 0.000 0.210 135 L C 1.376 178.257 176.870 0.019 0.000 1.104 135 L CA 0.120 54.980 54.840 0.033 0.000 0.804 135 L CB -0.521 41.595 42.059 0.094 0.000 0.937 135 L HN -0.080 nan 8.230 nan 0.000 0.450 136 L N 1.276 122.502 121.223 0.004 0.000 2.410 136 L HA 0.139 4.481 4.340 0.003 0.000 0.273 136 L C 0.522 177.377 176.870 -0.025 0.000 1.144 136 L CA 0.083 54.918 54.840 -0.008 0.000 0.863 136 L CB 0.442 42.498 42.059 -0.005 0.000 1.140 136 L HN 0.148 nan 8.230 nan 0.000 0.463 137 R N 1.823 122.297 120.500 -0.043 0.000 2.500 137 R HA 0.174 4.516 4.340 0.003 0.000 0.275 137 R C -0.178 176.099 176.300 -0.039 0.000 1.051 137 R CA -0.919 55.154 56.100 -0.047 0.000 1.088 137 R CB 0.858 31.115 30.300 -0.071 0.000 1.063 137 R HN 0.479 nan 8.270 nan 0.000 0.511 138 E N 0.238 120.419 120.200 -0.031 0.000 2.568 138 E HA -0.065 4.287 4.350 0.003 0.000 0.262 138 E C 0.782 177.370 176.600 -0.020 0.000 0.961 138 E CA 1.682 58.068 56.400 -0.023 0.000 0.945 138 E CB 0.120 29.807 29.700 -0.021 0.000 0.924 138 E HN 0.730 nan 8.360 nan 0.000 0.467 139 G N 2.323 111.119 108.800 -0.007 0.000 2.176 139 G HA2 -0.224 3.738 3.960 0.003 0.000 0.253 139 G HA3 -0.224 3.738 3.960 0.003 0.000 0.253 139 G C 0.542 175.472 174.900 0.050 0.000 0.979 139 G CA 0.096 45.203 45.100 0.012 0.000 0.641 139 G HN 0.943 nan 8.290 nan 0.000 0.530 140 G N -0.593 108.227 108.800 0.032 0.000 2.563 140 G HA2 0.791 4.753 3.960 0.003 0.000 0.283 140 G HA3 0.791 4.753 3.960 0.003 0.000 0.283 140 G C 0.317 175.284 174.900 0.111 0.000 1.309 140 G CA 0.019 45.162 45.100 0.073 0.000 1.022 140 G HN 1.524 nan 8.290 nan 0.000 0.501 141 G N -1.653 107.249 108.800 0.170 0.000 2.646 141 G HA2 0.523 4.485 3.960 0.003 0.000 0.291 141 G HA3 0.523 4.485 3.960 0.003 0.000 0.291 141 G C -1.541 173.430 174.900 0.118 0.000 1.445 141 G CA -0.748 44.422 45.100 0.118 0.000 0.814 141 G HN 0.636 nan 8.290 nan 0.000 0.495 142 I N 0.508 121.117 120.570 0.066 0.000 2.498 142 I HA 0.586 4.758 4.170 0.003 0.000 0.290 142 I C -0.739 175.404 176.117 0.043 0.000 1.032 142 I CA -1.248 60.089 61.300 0.063 0.000 1.073 142 I CB 2.156 40.175 38.000 0.033 0.000 1.251 142 I HN 0.338 nan 8.210 nan 0.000 0.426 143 V N 5.286 125.235 119.914 0.058 0.000 2.656 143 V HA 0.601 4.724 4.120 0.003 0.000 0.307 143 V C -0.441 175.708 176.094 0.093 0.000 1.051 143 V CA 0.019 62.349 62.300 0.049 0.000 0.893 143 V CB 2.330 34.167 31.823 0.024 0.000 0.999 143 V HN 0.867 nan 8.190 nan 0.000 0.426 144 T N 5.888 120.497 114.554 0.092 0.000 2.927 144 T HA 0.749 5.101 4.350 0.003 0.000 0.286 144 T C -1.125 173.643 174.700 0.114 0.000 1.040 144 T CA -0.531 61.667 62.100 0.163 0.000 1.010 144 T CB 1.367 70.341 68.868 0.176 0.000 1.177 144 T HN 0.567 nan 8.240 nan 0.000 0.546 145 L N 1.894 123.198 121.223 0.136 0.000 2.356 145 L HA 0.648 4.990 4.340 0.003 0.000 0.277 145 L C 0.166 177.104 176.870 0.114 0.000 0.996 145 L CA -0.528 54.369 54.840 0.095 0.000 0.822 145 L CB 2.171 44.280 42.059 0.084 0.000 1.256 145 L HN 0.671 nan 8.230 nan 0.000 0.413 146 T N 1.011 115.620 114.554 0.091 0.000 2.742 146 T HA 0.637 4.989 4.350 0.003 0.000 0.282 146 T C -1.967 172.850 174.700 0.194 0.000 1.025 146 T CA -0.333 61.843 62.100 0.128 0.000 1.020 146 T CB 1.504 70.406 68.868 0.056 0.000 1.317 146 T HN 0.382 nan 8.240 nan 0.000 0.538 147 Y N 0.505 120.840 120.300 0.059 0.000 2.544 147 Y HA 0.425 4.977 4.550 0.003 0.000 0.342 147 Y C 0.132 176.107 175.900 0.125 0.000 1.062 147 Y CA -1.380 56.751 58.100 0.051 0.000 1.023 147 Y CB 1.188 39.644 38.460 -0.007 0.000 1.308 147 Y HN 0.715 nan 8.280 nan 0.000 0.457 148 Y N 3.632 123.482 120.300 -0.751 0.000 2.283 148 Y HA -0.215 4.337 4.550 0.003 0.000 0.285 148 Y C 1.929 177.653 175.900 -0.293 0.000 1.176 148 Y CA 2.264 60.133 58.100 -0.386 0.000 1.229 148 Y CB -0.715 37.516 38.460 -0.381 0.000 0.975 148 Y HN 0.706 nan 8.280 nan 0.000 0.537 149 A N -0.634 121.905 122.820 -0.468 0.000 2.178 149 A HA -0.165 4.157 4.320 0.003 0.000 0.218 149 A C 2.456 180.016 177.584 -0.041 0.000 1.157 149 A CA 1.611 53.527 52.037 -0.201 0.000 0.689 149 A CB -1.155 17.874 19.000 0.048 0.000 0.787 149 A HN 0.605 nan 8.150 nan 0.000 0.465 150 S N -0.143 115.567 115.700 0.017 0.000 2.383 150 S HA -0.217 4.255 4.470 0.003 0.000 0.229 150 S C 1.559 176.146 174.600 -0.022 0.000 1.030 150 S CA 1.627 59.850 58.200 0.037 0.000 1.002 150 S CB -0.309 62.936 63.200 0.074 0.000 0.829 150 S HN 0.721 nan 8.310 nan 0.000 0.467 151 E N 0.205 120.350 120.200 -0.091 0.000 2.251 151 E HA 0.207 4.559 4.350 0.003 0.000 0.194 151 E C -0.087 176.379 176.600 -0.223 0.000 0.964 151 E CA 0.385 56.722 56.400 -0.105 0.000 0.868 151 E CB 0.335 30.026 29.700 -0.015 0.000 0.828 151 E HN 0.264 nan 8.360 nan 0.000 0.481 152 K N 0.991 121.129 120.400 -0.437 0.000 2.426 152 K HA 0.345 4.667 4.320 0.003 0.000 0.251 152 K C -0.820 175.609 176.600 -0.284 0.000 0.941 152 K CA -0.820 55.219 56.287 -0.414 0.000 0.808 152 K CB 2.636 34.720 32.500 -0.694 0.000 1.265 152 K HN -0.176 nan 8.250 nan 0.000 0.432 153 V N 2.442 122.268 119.914 -0.147 0.000 2.446 153 V HA 0.065 4.187 4.120 0.003 0.000 0.276 153 V C 0.068 176.147 176.094 -0.024 0.000 1.030 153 V CA -0.392 61.872 62.300 -0.060 0.000 1.033 153 V CB 0.687 32.498 31.823 -0.020 0.000 0.993 153 V HN 0.335 nan 8.190 nan 0.000 0.477 154 V N 8.570 128.501 119.914 0.028 0.000 2.328 154 V HA 0.303 4.425 4.120 0.003 0.000 0.278 154 V C -2.082 174.096 176.094 0.140 0.000 1.021 154 V CA -1.929 60.429 62.300 0.097 0.000 0.838 154 V CB 1.486 33.388 31.823 0.131 0.000 0.999 154 V HN 0.754 nan 8.190 nan 0.000 0.447 155 P HA 0.110 nan 4.420 nan 0.000 0.264 155 P C 0.353 177.742 177.300 0.148 0.000 1.183 155 P CA 0.248 63.418 63.100 0.115 0.000 0.763 155 P CB 0.298 32.052 31.700 0.090 0.000 0.807 156 K N 0.751 121.239 120.400 0.147 0.000 3.609 156 K HA -0.257 4.065 4.320 0.003 0.000 0.277 156 K C 1.075 177.788 176.600 0.187 0.000 1.196 156 K CA 1.346 57.721 56.287 0.147 0.000 1.022 156 K CB -2.553 30.025 32.500 0.129 0.000 1.292 156 K HN 0.504 nan 8.250 nan 0.000 0.484 157 Y N 2.120 122.463 120.300 0.073 0.000 2.395 157 Y HA -0.076 4.477 4.550 0.005 0.000 0.293 157 Y C 1.213 177.135 175.900 0.036 0.000 1.123 157 Y CA 1.514 59.654 58.100 0.066 0.000 1.227 157 Y CB 0.224 38.758 38.460 0.125 0.000 1.012 157 Y HN 0.292 nan 8.280 nan 0.000 0.552 158 N N -0.798 117.956 118.700 0.090 0.000 1.188 158 N HA -0.356 4.387 4.740 0.003 0.000 0.128 158 N C 1.252 176.703 175.510 -0.098 0.000 0.759 158 N CA 1.942 55.015 53.050 0.039 0.000 0.905 158 N CB -1.556 37.019 38.487 0.147 0.000 1.156 158 N HN 0.249 nan 8.380 nan 0.000 0.553 159 V N 0.440 120.381 119.914 0.044 0.000 2.720 159 V HA -0.169 3.953 4.120 0.003 0.000 0.256 159 V C 2.383 178.323 176.094 -0.257 0.000 1.082 159 V CA 2.588 64.874 62.300 -0.022 0.000 1.101 159 V CB -0.417 31.409 31.823 0.005 0.000 0.693 159 V HN 0.515 nan 8.190 nan 0.000 0.479 160 M N 0.546 119.908 119.600 -0.398 0.000 2.213 160 M HA 0.011 4.493 4.480 0.003 0.000 0.263 160 M C 2.053 178.160 176.300 -0.322 0.000 1.062 160 M CA 2.052 57.024 55.300 -0.548 0.000 1.105 160 M CB -0.850 31.096 32.600 -1.092 0.000 1.385 160 M HN 0.389 nan 8.290 nan 0.000 0.417 161 A N -0.219 122.501 122.820 -0.167 0.000 1.883 161 A HA -0.151 4.171 4.320 0.003 0.000 0.217 161 A C 2.000 179.588 177.584 0.006 0.000 1.186 161 A CA 1.907 54.033 52.037 0.149 0.000 0.624 161 A CB -0.904 18.177 19.000 0.135 0.000 0.822 161 A HN 0.476 nan 8.150 nan 0.000 0.444 162 I N 0.016 120.515 120.570 -0.118 0.000 2.252 162 I HA -0.144 4.028 4.170 0.003 0.000 0.245 162 I C 2.859 178.917 176.117 -0.098 0.000 1.102 162 I CA 1.146 62.389 61.300 -0.095 0.000 1.385 162 I CB -0.677 37.277 38.000 -0.077 0.000 1.064 162 I HN 0.298 nan 8.210 nan 0.000 0.414 163 A N 0.119 122.840 122.820 -0.165 0.000 1.933 163 A HA -0.192 4.130 4.320 0.003 0.000 0.218 163 A C 2.260 179.831 177.584 -0.022 0.000 1.175 163 A CA 1.507 53.463 52.037 -0.134 0.000 0.628 163 A CB -0.393 18.509 19.000 -0.163 0.000 0.814 163 A HN 0.198 nan 8.150 nan 0.000 0.444 164 K N -0.069 120.351 120.400 0.033 0.000 2.155 164 K HA 0.065 4.387 4.320 0.003 0.000 0.203 164 K C 2.225 178.868 176.600 0.072 0.000 1.052 164 K CA 1.197 57.541 56.287 0.096 0.000 0.948 164 K CB -0.903 31.719 32.500 0.203 0.000 0.728 164 K HN 0.445 nan 8.250 nan 0.000 0.448 165 A N 1.598 124.451 122.820 0.054 0.000 1.883 165 A HA -0.134 4.188 4.320 0.003 0.000 0.217 165 A C 2.419 180.032 177.584 0.048 0.000 1.186 165 A CA 2.272 54.339 52.037 0.050 0.000 0.624 165 A CB -0.656 18.368 19.000 0.040 0.000 0.822 165 A HN 0.293 nan 8.150 nan 0.000 0.444 166 A N -0.825 122.014 122.820 0.032 0.000 1.930 166 A HA 0.023 4.346 4.320 0.003 0.000 0.217 166 A C 2.131 179.736 177.584 0.034 0.000 1.175 166 A CA 1.622 53.678 52.037 0.031 0.000 0.627 166 A CB -0.557 18.449 19.000 0.010 0.000 0.815 166 A HN 0.638 nan 8.150 nan 0.000 0.443 167 L N 0.141 121.384 121.223 0.035 0.000 2.017 167 L HA -0.155 4.187 4.340 0.003 0.000 0.208 167 L C 2.223 179.116 176.870 0.039 0.000 1.073 167 L CA 2.431 57.291 54.840 0.034 0.000 0.745 167 L CB -0.540 41.554 42.059 0.058 0.000 0.894 167 L HN 0.521 nan 8.230 nan 0.000 0.432 168 E N -0.513 119.718 120.200 0.052 0.000 2.072 168 E HA -0.186 4.166 4.350 0.003 0.000 0.191 168 E C 2.184 178.831 176.600 0.077 0.000 0.985 168 E CA 1.050 57.483 56.400 0.055 0.000 0.801 168 E CB -0.355 29.378 29.700 0.056 0.000 0.750 168 E HN 0.641 nan 8.360 nan 0.000 0.452 169 A N 1.078 123.952 122.820 0.090 0.000 1.933 169 A HA -0.192 4.130 4.320 0.003 0.000 0.218 169 A C 2.337 180.031 177.584 0.182 0.000 1.175 169 A CA 1.624 53.745 52.037 0.140 0.000 0.628 169 A CB -0.468 18.603 19.000 0.118 0.000 0.814 169 A HN 0.113 nan 8.150 nan 0.000 0.444 170 S N -0.395 115.368 115.700 0.105 0.000 2.370 170 S HA -0.151 4.321 4.470 0.003 0.000 0.226 170 S C 1.902 176.564 174.600 0.103 0.000 1.033 170 S CA 1.415 59.669 58.200 0.091 0.000 1.011 170 S CB -0.562 62.648 63.200 0.016 0.000 0.852 170 S HN 0.356 nan 8.310 nan 0.000 0.457 171 V N 2.118 122.071 119.914 0.066 0.000 2.282 171 V HA -0.269 3.853 4.120 0.003 0.000 0.249 171 V C 2.501 178.640 176.094 0.076 0.000 1.057 171 V CA 1.874 64.204 62.300 0.050 0.000 1.032 171 V CB -0.647 31.195 31.823 0.032 0.000 0.645 171 V HN 0.406 nan 8.190 nan 0.000 0.447 172 R N -1.529 119.031 120.500 0.099 0.000 2.073 172 R HA -0.165 4.177 4.340 0.003 0.000 0.234 172 R C 2.324 178.658 176.300 0.057 0.000 1.134 172 R CA 2.037 58.175 56.100 0.063 0.000 0.952 172 R CB -0.529 29.795 30.300 0.040 0.000 0.850 172 R HN 0.519 nan 8.270 nan 0.000 0.433 173 Y N 1.029 121.375 120.300 0.076 0.000 2.181 173 Y HA -0.178 4.374 4.550 0.004 0.000 0.288 173 Y C 2.274 178.252 175.900 0.130 0.000 1.146 173 Y CA 1.246 59.424 58.100 0.130 0.000 1.164 173 Y CB -0.181 38.336 38.460 0.095 0.000 0.982 173 Y HN -0.001 nan 8.280 nan 0.000 0.515 174 L N -1.176 120.166 121.223 0.197 0.000 2.093 174 L HA -0.221 4.121 4.340 0.003 0.000 0.208 174 L C 2.656 179.555 176.870 0.048 0.000 1.085 174 L CA 0.932 55.824 54.840 0.086 0.000 0.755 174 L CB -0.799 41.279 42.059 0.031 0.000 0.904 174 L HN 0.221 nan 8.230 nan 0.000 0.435 175 A N -0.381 122.475 122.820 0.060 0.000 1.902 175 A HA -0.293 4.030 4.320 0.003 0.000 0.217 175 A C 2.208 179.822 177.584 0.050 0.000 1.181 175 A CA 1.672 53.733 52.037 0.040 0.000 0.623 175 A CB -0.882 18.141 19.000 0.039 0.000 0.818 175 A HN 0.491 nan 8.150 nan 0.000 0.443 176 Y N 1.009 121.278 120.300 -0.052 0.000 2.145 176 Y HA -0.190 4.362 4.550 0.003 0.000 0.286 176 Y C 2.086 177.967 175.900 -0.032 0.000 1.145 176 Y CA 2.245 60.304 58.100 -0.068 0.000 1.148 176 Y CB -0.414 37.958 38.460 -0.147 0.000 0.981 176 Y HN 0.482 nan 8.280 nan 0.000 0.507 177 E N -0.235 119.798 120.200 -0.278 0.000 2.216 177 E HA -0.060 4.292 4.350 0.003 0.000 0.192 177 E C 1.972 178.453 176.600 -0.198 0.000 0.988 177 E CA 1.048 57.249 56.400 -0.331 0.000 0.834 177 E CB -0.048 29.574 29.700 -0.130 0.000 0.772 177 E HN 0.488 nan 8.360 nan 0.000 0.479 178 L N -0.149 121.006 121.223 -0.115 0.000 2.477 178 L HA 0.149 4.491 4.340 0.003 0.000 0.220 178 L C 2.340 179.168 176.870 -0.071 0.000 1.106 178 L CA 0.163 54.955 54.840 -0.080 0.000 0.851 178 L CB -0.027 42.003 42.059 -0.049 0.000 0.994 178 L HN 0.160 nan 8.230 nan 0.000 0.462 179 G N 1.614 110.368 108.800 -0.076 0.000 2.469 179 G HA2 -0.203 3.759 3.960 0.003 0.000 0.219 179 G HA3 -0.203 3.759 3.960 0.003 0.000 0.219 179 G C -0.646 174.221 174.900 -0.054 0.000 1.150 179 G CA 0.707 45.777 45.100 -0.051 0.000 0.763 179 G HN 0.313 nan 8.290 nan 0.000 0.561 180 P HA 0.013 nan 4.420 nan 0.000 0.220 180 P C 1.545 178.815 177.300 -0.049 0.000 1.148 180 P CA 0.962 64.024 63.100 -0.064 0.000 0.803 180 P CB 0.085 31.733 31.700 -0.087 0.000 0.782 181 K N -1.229 119.140 120.400 -0.052 0.000 2.525 181 K HA 0.142 4.464 4.320 0.003 0.000 0.192 181 K C 0.948 177.530 176.600 -0.030 0.000 1.029 181 K CA 0.572 56.836 56.287 -0.039 0.000 1.029 181 K CB -0.575 31.900 32.500 -0.042 0.000 0.814 181 K HN 0.126 nan 8.250 nan 0.000 0.503 182 G N 1.321 110.105 108.800 -0.028 0.000 2.221 182 G HA2 -0.228 3.734 3.960 0.003 0.000 0.265 182 G HA3 -0.228 3.734 3.960 0.003 0.000 0.265 182 G C -0.120 174.772 174.900 -0.014 0.000 1.041 182 G CA 0.024 45.112 45.100 -0.019 0.000 0.807 182 G HN 0.140 nan 8.290 nan 0.000 0.502 183 V N 0.662 120.565 119.914 -0.017 0.000 2.398 183 V HA 0.546 4.668 4.120 0.003 0.000 0.286 183 V C 0.826 176.916 176.094 -0.006 0.000 1.026 183 V CA -0.760 61.536 62.300 -0.007 0.000 0.868 183 V CB 1.437 33.252 31.823 -0.013 0.000 0.982 183 V HN 0.437 nan 8.190 nan 0.000 0.443 184 R N 3.076 123.578 120.500 0.003 0.000 2.536 184 R HA 0.817 5.159 4.340 0.003 0.000 0.279 184 R C -1.342 174.960 176.300 0.004 0.000 1.001 184 R CA -0.667 55.432 56.100 -0.002 0.000 1.027 184 R CB 1.990 32.282 30.300 -0.015 0.000 1.096 184 R HN 0.494 nan 8.270 nan 0.000 0.502 185 V N 2.540 122.456 119.914 0.003 0.000 2.623 185 V HA 0.408 4.530 4.120 0.003 0.000 0.304 185 V C -0.686 175.413 176.094 0.008 0.000 1.054 185 V CA -0.951 61.353 62.300 0.007 0.000 0.882 185 V CB 1.796 33.623 31.823 0.007 0.000 1.002 185 V HN 0.797 nan 8.190 nan 0.000 0.424 186 N N 2.017 120.722 118.700 0.008 0.000 2.416 186 N HA 0.808 5.550 4.740 0.003 0.000 0.276 186 N C -0.881 174.636 175.510 0.012 0.000 1.261 186 N CA -0.447 52.609 53.050 0.010 0.000 0.790 186 N CB 2.814 41.303 38.487 0.004 0.000 1.554 186 N HN 0.805 nan 8.380 nan 0.000 0.481 187 A N 1.028 123.851 122.820 0.004 0.000 2.350 187 A HA 0.702 5.024 4.320 0.003 0.000 0.324 187 A C -0.418 177.146 177.584 -0.034 0.000 1.118 187 A CA -0.581 51.453 52.037 -0.005 0.000 0.783 187 A CB 0.562 19.554 19.000 -0.013 0.000 1.236 187 A HN 0.607 nan 8.150 nan 0.000 0.457 188 I N 1.838 122.392 120.570 -0.026 0.000 2.304 188 I HA 0.195 4.367 4.170 0.003 0.000 0.291 188 I C 0.615 176.669 176.117 -0.105 0.000 1.018 188 I CA -0.080 61.190 61.300 -0.049 0.000 1.260 188 I CB 1.775 39.777 38.000 0.003 0.000 1.390 188 I HN 0.550 nan 8.210 nan 0.000 0.475 189 S N 6.137 121.670 115.700 -0.279 0.000 2.473 189 S HA 0.547 5.019 4.470 0.003 0.000 0.312 189 S C 0.138 174.651 174.600 -0.144 0.000 1.087 189 S CA -0.659 57.321 58.200 -0.367 0.000 1.077 189 S CB -0.002 62.543 63.200 -1.091 0.000 1.065 189 S HN 0.646 nan 8.310 nan 0.000 0.510 190 A N 4.076 126.918 122.820 0.038 0.000 2.354 190 A HA 0.714 5.036 4.320 0.003 0.000 0.269 190 A C 0.909 178.629 177.584 0.226 0.000 1.109 190 A CA -0.242 51.862 52.037 0.113 0.000 0.800 190 A CB 0.261 19.328 19.000 0.112 0.000 1.045 190 A HN 0.847 nan 8.150 nan 0.000 0.489 191 G N 0.754 109.674 108.800 0.200 0.000 2.621 191 G HA2 0.494 4.456 3.960 0.003 0.000 0.271 191 G HA3 0.494 4.456 3.960 0.003 0.000 0.271 191 G C -2.695 172.327 174.900 0.203 0.000 1.236 191 G CA -1.267 43.972 45.100 0.233 0.000 0.958 191 G HN 0.534 nan 8.290 nan 0.000 0.512 192 P HA 0.245 nan 4.420 nan 0.000 0.263 192 P C -0.621 176.905 177.300 0.377 0.000 1.195 192 P CA 0.011 63.246 63.100 0.225 0.000 0.762 192 P CB 0.991 32.694 31.700 0.003 0.000 0.799 193 V N 5.294 125.470 119.914 0.437 0.000 2.709 193 V HA 0.316 4.438 4.120 0.003 0.000 0.308 193 V C 0.512 176.759 176.094 0.256 0.000 1.062 193 V CA -0.802 61.709 62.300 0.352 0.000 0.901 193 V CB 2.307 34.243 31.823 0.188 0.000 1.003 193 V HN 0.378 nan 8.190 nan 0.000 0.425 194 R N 2.867 123.456 120.500 0.150 0.000 2.853 194 R HA 0.254 4.596 4.340 0.003 0.000 0.238 194 R C 0.505 176.734 176.300 -0.119 0.000 1.538 194 R CA -0.033 56.018 56.100 -0.082 0.000 1.166 194 R CB -0.050 30.176 30.300 -0.124 0.000 1.201 194 R HN 0.914 nan 8.270 nan 0.000 0.606 195 T N -3.211 111.232 114.554 -0.184 0.000 2.922 195 T HA 0.187 4.539 4.350 0.003 0.000 0.281 195 T C 1.587 176.184 174.700 -0.172 0.000 1.005 195 T CA -0.982 61.042 62.100 -0.126 0.000 0.982 195 T CB 1.195 70.014 68.868 -0.081 0.000 1.158 195 T HN 0.020 nan 8.240 nan 0.000 0.566 196 V N 1.154 121.001 119.914 -0.112 0.000 2.282 196 V HA -0.142 3.980 4.120 0.003 0.000 0.249 196 V C 3.133 179.153 176.094 -0.123 0.000 1.057 196 V CA 2.491 64.729 62.300 -0.103 0.000 1.032 196 V CB -1.583 30.202 31.823 -0.064 0.000 0.645 196 V HN 1.054 nan 8.190 nan 0.000 0.447 197 A N -0.372 122.381 122.820 -0.112 0.000 2.121 197 A HA 0.048 4.370 4.320 0.003 0.000 0.218 197 A C 2.374 179.832 177.584 -0.211 0.000 1.154 197 A CA 1.519 53.494 52.037 -0.104 0.000 0.679 197 A CB -0.581 18.389 19.000 -0.050 0.000 0.795 197 A HN 0.579 nan 8.150 nan 0.000 0.458 198 A N 0.493 123.075 122.820 -0.397 0.000 1.940 198 A HA -0.212 4.110 4.320 0.003 0.000 0.219 198 A C 2.165 179.388 177.584 -0.602 0.000 1.176 198 A CA 1.602 53.116 52.037 -0.870 0.000 0.631 198 A CB -0.462 17.628 19.000 -1.516 0.000 0.814 198 A HN 0.584 nan 8.150 nan 0.000 0.446 199 R N -0.128 120.170 120.500 -0.336 0.000 2.152 199 R HA -0.054 4.288 4.340 0.003 0.000 0.232 199 R C 1.902 178.153 176.300 -0.081 0.000 1.117 199 R CA 1.378 57.382 56.100 -0.161 0.000 0.981 199 R CB -0.299 29.934 30.300 -0.111 0.000 0.870 199 R HN 0.451 nan 8.270 nan 0.000 0.451 200 S N 0.416 116.066 115.700 -0.083 0.000 2.607 200 S HA 0.125 4.597 4.470 0.003 0.000 0.224 200 S C 0.597 175.190 174.600 -0.011 0.000 0.969 200 S CA 0.394 58.570 58.200 -0.040 0.000 0.927 200 S CB 0.075 63.249 63.200 -0.044 0.000 0.772 200 S HN 0.165 nan 8.310 nan 0.000 0.533 201 I N 2.854 123.440 120.570 0.026 0.000 2.330 201 I HA 0.307 4.479 4.170 0.003 0.000 0.289 201 I C -2.750 173.451 176.117 0.139 0.000 1.001 201 I CA -2.678 58.696 61.300 0.122 0.000 1.193 201 I CB 1.361 39.510 38.000 0.247 0.000 1.345 201 I HN -0.202 nan 8.210 nan 0.000 0.461 202 P HA 0.107 nan 4.420 nan 0.000 0.268 202 P C 0.816 178.188 177.300 0.121 0.000 1.204 202 P CA 0.400 63.559 63.100 0.098 0.000 0.768 202 P CB 0.726 32.470 31.700 0.073 0.000 0.842 203 G N 2.370 111.237 108.800 0.113 0.000 2.153 203 G HA2 -0.359 3.603 3.960 0.003 0.000 0.252 203 G HA3 -0.359 3.603 3.960 0.003 0.000 0.252 203 G C 0.667 175.631 174.900 0.108 0.000 0.994 203 G CA 0.198 45.356 45.100 0.096 0.000 0.698 203 G HN 0.510 nan 8.290 nan 0.000 0.521 204 F N 1.526 121.492 119.950 0.027 0.000 2.120 204 F HA -0.116 4.414 4.527 0.004 0.000 0.300 204 F C 2.586 178.410 175.800 0.040 0.000 1.095 204 F CA 2.823 60.834 58.000 0.019 0.000 1.249 204 F CB -0.354 38.639 39.000 -0.012 0.000 0.995 204 F HN 0.175 nan 8.300 nan 0.000 0.480 205 T N 0.509 115.113 114.554 0.084 0.000 2.833 205 T HA -0.173 4.180 4.350 0.003 0.000 0.269 205 T C 1.845 176.529 174.700 -0.027 0.000 1.054 205 T CA 1.592 63.699 62.100 0.013 0.000 1.135 205 T CB -0.217 68.695 68.868 0.073 0.000 0.869 205 T HN 0.295 nan 8.240 nan 0.000 0.466 206 K N 0.890 121.276 120.400 -0.023 0.000 2.026 206 K HA 0.029 4.351 4.320 0.003 0.000 0.208 206 K C 2.371 178.920 176.600 -0.085 0.000 1.048 206 K CA 1.249 57.520 56.287 -0.027 0.000 0.929 206 K CB -0.294 32.207 32.500 0.001 0.000 0.713 206 K HN 0.302 nan 8.250 nan 0.000 0.439 207 M N -0.259 119.252 119.600 -0.148 0.000 2.082 207 M HA -0.244 4.238 4.480 0.003 0.000 0.258 207 M C 2.230 178.346 176.300 -0.305 0.000 1.069 207 M CA 1.745 56.911 55.300 -0.224 0.000 1.102 207 M CB -0.447 31.989 32.600 -0.272 0.000 1.336 207 M HN 0.151 nan 8.290 nan 0.000 0.404 208 Y N 1.269 121.244 120.300 -0.543 0.000 2.114 208 Y HA -0.289 4.263 4.550 0.003 0.000 0.284 208 Y C 2.045 177.796 175.900 -0.249 0.000 1.143 208 Y CA 1.982 59.801 58.100 -0.468 0.000 1.135 208 Y CB -0.281 37.857 38.460 -0.537 0.000 0.980 208 Y HN 0.226 nan 8.280 nan 0.000 0.499 209 D N -0.501 119.857 120.400 -0.070 0.000 2.144 209 D HA -0.150 4.492 4.640 0.003 0.000 0.199 209 D C 2.230 178.453 176.300 -0.129 0.000 0.984 209 D CA 1.195 55.146 54.000 -0.082 0.000 0.834 209 D CB -0.276 40.525 40.800 0.003 0.000 0.955 209 D HN 0.195 nan 8.370 nan 0.000 0.465 210 R N 0.703 121.123 120.500 -0.133 0.000 2.073 210 R HA -0.072 4.270 4.340 0.003 0.000 0.234 210 R C 2.068 178.269 176.300 -0.165 0.000 1.134 210 R CA 0.929 56.964 56.100 -0.107 0.000 0.952 210 R CB -0.742 29.508 30.300 -0.083 0.000 0.850 210 R HN -0.004 nan 8.270 nan 0.000 0.433 211 V N 0.860 120.562 119.914 -0.352 0.000 2.287 211 V HA -0.249 3.873 4.120 0.003 0.000 0.248 211 V C 2.332 178.296 176.094 -0.217 0.000 1.053 211 V CA 2.071 64.103 62.300 -0.447 0.000 1.027 211 V CB -0.941 30.539 31.823 -0.571 0.000 0.646 211 V HN 0.574 nan 8.190 nan 0.000 0.447 212 A N -1.264 121.401 122.820 -0.258 0.000 1.969 212 A HA -0.260 4.063 4.320 0.003 0.000 0.218 212 A C 2.164 179.695 177.584 -0.089 0.000 1.169 212 A CA 1.760 53.686 52.037 -0.186 0.000 0.635 212 A CB -0.402 18.457 19.000 -0.234 0.000 0.810 212 A HN 0.640 nan 8.150 nan 0.000 0.445 213 Q N -0.932 118.828 119.800 -0.068 0.000 2.079 213 Q HA -0.118 4.224 4.340 0.003 0.000 0.200 213 Q C 2.214 178.219 176.000 0.007 0.000 0.974 213 Q CA 2.037 57.826 55.803 -0.023 0.000 0.840 213 Q CB -0.172 28.558 28.738 -0.012 0.000 0.898 213 Q HN 0.866 nan 8.270 nan 0.000 0.430 214 T N -2.761 111.822 114.554 0.048 0.000 3.015 214 T HA 0.393 4.745 4.350 0.003 0.000 0.250 214 T C 0.731 175.490 174.700 0.098 0.000 1.057 214 T CA 0.113 62.267 62.100 0.091 0.000 1.066 214 T CB 0.203 69.179 68.868 0.180 0.000 0.959 214 T HN 0.175 nan 8.240 nan 0.000 0.488 215 A N 2.901 125.798 122.820 0.129 0.000 2.445 215 A HA 0.489 4.811 4.320 0.003 0.000 0.242 215 A C -0.937 176.660 177.584 0.021 0.000 1.075 215 A CA -1.210 50.893 52.037 0.110 0.000 0.777 215 A CB 0.075 19.137 19.000 0.103 0.000 1.013 215 A HN 0.137 nan 8.150 nan 0.000 0.493 216 P HA -0.183 nan 4.420 nan 0.000 0.216 216 P C 1.060 178.350 177.300 -0.018 0.000 1.154 216 P CA 1.348 64.431 63.100 -0.028 0.000 0.865 216 P CB -0.003 31.669 31.700 -0.047 0.000 0.789 217 L N -1.961 119.256 121.223 -0.011 0.000 2.610 217 L HA 0.081 4.423 4.340 0.003 0.000 0.232 217 L C 0.402 177.262 176.870 -0.016 0.000 1.149 217 L CA 0.121 54.953 54.840 -0.013 0.000 0.872 217 L CB -0.513 41.541 42.059 -0.009 0.000 0.992 217 L HN -0.021 nan 8.230 nan 0.000 0.447 218 R N 1.379 121.870 120.500 -0.016 0.000 3.416 218 R HA -0.185 4.157 4.340 0.003 0.000 0.263 218 R C -0.198 176.078 176.300 -0.041 0.000 1.053 218 R CA 0.773 56.859 56.100 -0.024 0.000 0.705 218 R CB -2.180 28.108 30.300 -0.019 0.000 1.124 218 R HN 0.689 nan 8.270 nan 0.000 0.444 219 R N -1.993 118.474 120.500 -0.055 0.000 2.712 219 R HA 0.435 4.777 4.340 0.003 0.000 0.272 219 R C -1.135 175.096 176.300 -0.116 0.000 1.032 219 R CA -1.003 55.049 56.100 -0.080 0.000 0.874 219 R CB 0.833 31.107 30.300 -0.044 0.000 1.256 219 R HN -0.039 nan 8.270 nan 0.000 0.468 220 N N 0.270 118.863 118.700 -0.178 0.000 2.483 220 N HA 0.321 5.063 4.740 0.003 0.000 0.269 220 N C 0.082 175.559 175.510 -0.055 0.000 1.209 220 N CA -0.572 52.356 53.050 -0.203 0.000 0.969 220 N CB 0.774 39.001 38.487 -0.434 0.000 1.173 220 N HN 0.497 nan 8.380 nan 0.000 0.475 221 I N -2.236 118.330 120.570 -0.007 0.000 3.021 221 I HA 0.417 4.589 4.170 0.003 0.000 0.303 221 I C 0.515 176.677 176.117 0.074 0.000 1.044 221 I CA -0.638 60.685 61.300 0.039 0.000 1.266 221 I CB 0.856 38.890 38.000 0.058 0.000 1.447 221 I HN 0.424 nan 8.210 nan 0.000 0.593 222 T N -0.426 114.170 114.554 0.070 0.000 2.950 222 T HA 0.292 4.644 4.350 0.003 0.000 0.288 222 T C 0.574 175.322 174.700 0.079 0.000 1.035 222 T CA -0.593 61.556 62.100 0.082 0.000 1.028 222 T CB 1.749 70.654 68.868 0.062 0.000 1.109 222 T HN 0.826 nan 8.240 nan 0.000 0.514 223 Q N 0.051 119.901 119.800 0.084 0.000 2.112 223 Q HA -0.231 4.111 4.340 0.003 0.000 0.206 223 Q C 2.029 178.064 176.000 0.057 0.000 0.987 223 Q CA 2.194 58.044 55.803 0.078 0.000 0.858 223 Q CB -0.127 28.664 28.738 0.088 0.000 0.905 223 Q HN 0.922 nan 8.270 nan 0.000 0.420 224 E N -0.048 120.181 120.200 0.049 0.000 2.204 224 E HA -0.202 4.150 4.350 0.003 0.000 0.194 224 E C 1.525 178.140 176.600 0.025 0.000 0.989 224 E CA 0.970 57.388 56.400 0.030 0.000 0.824 224 E CB 0.155 29.871 29.700 0.027 0.000 0.756 224 E HN 0.392 nan 8.360 nan 0.000 0.477 225 E N -0.354 119.866 120.200 0.033 0.000 2.106 225 E HA -0.142 4.210 4.350 0.003 0.000 0.192 225 E C 2.102 178.722 176.600 0.032 0.000 0.984 225 E CA 1.143 57.560 56.400 0.028 0.000 0.806 225 E CB 0.231 29.950 29.700 0.032 0.000 0.750 225 E HN 0.150 nan 8.360 nan 0.000 0.458 226 V N 0.679 120.619 119.914 0.042 0.000 2.358 226 V HA -0.180 3.943 4.120 0.003 0.000 0.246 226 V C 2.344 178.457 176.094 0.031 0.000 1.047 226 V CA 1.933 64.259 62.300 0.043 0.000 1.035 226 V CB -0.973 30.883 31.823 0.054 0.000 0.658 226 V HN 0.394 nan 8.190 nan 0.000 0.452 227 G N 0.213 109.025 108.800 0.021 0.000 2.418 227 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 227 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 227 G C 1.456 176.357 174.900 0.002 0.000 1.158 227 G CA 0.925 46.024 45.100 -0.002 0.000 0.771 227 G HN 0.497 nan 8.290 nan 0.000 0.545 228 N N 0.098 118.805 118.700 0.012 0.000 2.188 228 N HA -0.061 4.681 4.740 0.003 0.000 0.184 228 N C 2.039 177.583 175.510 0.056 0.000 1.018 228 N CA 0.752 53.815 53.050 0.021 0.000 0.858 228 N CB -0.312 38.181 38.487 0.009 0.000 0.989 228 N HN 0.284 nan 8.380 nan 0.000 0.426 229 L N 0.822 122.078 121.223 0.056 0.000 2.072 229 L HA 0.093 4.435 4.340 0.003 0.000 0.205 229 L C 2.037 178.976 176.870 0.116 0.000 1.079 229 L CA 1.611 56.514 54.840 0.104 0.000 0.752 229 L CB -1.103 41.001 42.059 0.074 0.000 0.906 229 L HN 0.110 nan 8.230 nan 0.000 0.436 230 G N -0.216 108.614 108.800 0.050 0.000 2.446 230 G HA2 -0.311 3.651 3.960 0.003 0.000 0.217 230 G HA3 -0.311 3.651 3.960 0.003 0.000 0.217 230 G C 1.602 176.479 174.900 -0.038 0.000 1.168 230 G CA 1.034 46.137 45.100 0.006 0.000 0.771 230 G HN 0.429 nan 8.290 nan 0.000 0.551 231 L N -0.198 121.010 121.223 -0.025 0.000 2.013 231 L HA -0.031 4.311 4.340 0.003 0.000 0.212 231 L C 2.488 179.338 176.870 -0.033 0.000 1.073 231 L CA 2.189 56.993 54.840 -0.060 0.000 0.753 231 L CB -0.683 41.363 42.059 -0.021 0.000 0.890 231 L HN 0.242 nan 8.230 nan 0.000 0.432 232 F N -0.256 119.644 119.950 -0.082 0.000 2.075 232 F HA -0.214 4.316 4.527 0.004 0.000 0.297 232 F C 2.045 177.800 175.800 -0.075 0.000 1.113 232 F CA 1.992 59.953 58.000 -0.066 0.000 1.218 232 F CB -0.531 38.447 39.000 -0.038 0.000 0.984 232 F HN 0.058 nan 8.300 nan 0.000 0.472 233 L N -0.066 121.037 121.223 -0.200 0.000 2.083 233 L HA -0.230 4.112 4.340 0.003 0.000 0.209 233 L C 2.459 179.143 176.870 -0.309 0.000 1.083 233 L CA 1.117 55.763 54.840 -0.323 0.000 0.752 233 L CB -0.702 41.308 42.059 -0.082 0.000 0.899 233 L HN 0.268 nan 8.230 nan 0.000 0.433 234 L N -0.785 120.258 121.223 -0.300 0.000 2.179 234 L HA -0.040 4.302 4.340 0.003 0.000 0.208 234 L C 1.701 178.295 176.870 -0.461 0.000 1.096 234 L CA 0.081 54.664 54.840 -0.427 0.000 0.779 234 L CB -0.332 41.325 42.059 -0.670 0.000 0.922 234 L HN 0.313 nan 8.230 nan 0.000 0.443 235 S N -0.478 114.997 115.700 -0.375 0.000 2.600 235 S HA 0.136 4.608 4.470 0.003 0.000 0.265 235 S C -1.682 172.812 174.600 -0.176 0.000 1.325 235 S CA -1.100 56.963 58.200 -0.228 0.000 1.002 235 S CB 0.657 63.767 63.200 -0.150 0.000 0.921 235 S HN -0.104 nan 8.310 nan 0.000 0.554 236 P HA 0.012 nan 4.420 nan 0.000 0.225 236 P C 1.226 178.472 177.300 -0.090 0.000 1.148 236 P CA 0.701 63.766 63.100 -0.058 0.000 0.779 236 P CB -0.147 31.548 31.700 -0.008 0.000 0.780 237 L N -1.100 120.059 121.223 -0.106 0.000 2.187 237 L HA -0.137 4.205 4.340 0.003 0.000 0.213 237 L C 1.854 178.595 176.870 -0.215 0.000 1.100 237 L CA 1.415 56.220 54.840 -0.057 0.000 0.765 237 L CB -0.876 41.254 42.059 0.119 0.000 0.904 237 L HN -0.017 nan 8.230 nan 0.000 0.437 238 A N -0.775 121.721 122.820 -0.542 0.000 2.577 238 A HA 0.139 4.462 4.320 0.003 0.000 0.280 238 A C 1.945 179.376 177.584 -0.255 0.000 1.331 238 A CA 0.382 52.056 52.037 -0.604 0.000 0.935 238 A CB -0.277 18.092 19.000 -1.051 0.000 1.082 238 A HN 0.389 nan 8.150 nan 0.000 0.525 239 S N -1.098 114.514 115.700 -0.147 0.000 2.442 239 S HA -0.060 4.412 4.470 0.003 0.000 0.236 239 S C 1.565 176.135 174.600 -0.049 0.000 1.007 239 S CA 1.268 59.420 58.200 -0.079 0.000 0.965 239 S CB -0.382 62.791 63.200 -0.044 0.000 0.773 239 S HN 0.678 nan 8.310 nan 0.000 0.504 240 G N 0.534 109.311 108.800 -0.037 0.000 3.141 240 G HA2 0.442 4.404 3.960 0.003 0.000 0.218 240 G HA3 0.442 4.404 3.960 0.003 0.000 0.218 240 G C 0.191 175.088 174.900 -0.006 0.000 1.170 240 G CA -0.416 44.677 45.100 -0.012 0.000 0.769 240 G HN 0.538 nan 8.290 nan 0.000 0.546 241 I N 1.062 121.616 120.570 -0.027 0.000 2.354 241 I HA 0.421 4.593 4.170 0.003 0.000 0.286 241 I C -0.403 175.705 176.117 -0.016 0.000 1.007 241 I CA -0.308 60.987 61.300 -0.009 0.000 1.167 241 I CB 2.121 40.118 38.000 -0.004 0.000 1.320 241 I HN -0.131 nan 8.210 nan 0.000 0.458 242 T N 3.306 117.861 114.554 0.003 0.000 2.894 242 T HA 0.564 4.916 4.350 0.003 0.000 0.309 242 T C 0.470 175.180 174.700 0.016 0.000 1.208 242 T CA 0.373 62.476 62.100 0.005 0.000 1.016 242 T CB 1.616 70.486 68.868 0.003 0.000 1.192 242 T HN 0.943 nan 8.240 nan 0.000 0.491 243 G N 2.359 111.171 108.800 0.019 0.000 2.148 243 G HA2 -0.159 3.803 3.960 0.003 0.000 0.254 243 G HA3 -0.159 3.803 3.960 0.003 0.000 0.254 243 G C -0.145 174.772 174.900 0.028 0.000 0.981 243 G CA 0.334 45.448 45.100 0.024 0.000 0.670 243 G HN 0.686 nan 8.290 nan 0.000 0.528 244 E N -0.471 119.746 120.200 0.029 0.000 2.248 244 E HA 0.601 4.953 4.350 0.003 0.000 0.272 244 E C 0.105 176.721 176.600 0.027 0.000 1.008 244 E CA -0.744 55.680 56.400 0.039 0.000 0.856 244 E CB 2.007 31.737 29.700 0.050 0.000 1.120 244 E HN 0.195 nan 8.360 nan 0.000 0.397 245 V N 2.287 122.219 119.914 0.031 0.000 2.334 245 V HA 0.243 4.365 4.120 0.003 0.000 0.281 245 V C -0.207 175.873 176.094 -0.024 0.000 1.016 245 V CA -0.759 61.522 62.300 -0.032 0.000 0.832 245 V CB 1.425 33.217 31.823 -0.051 0.000 0.999 245 V HN 0.330 nan 8.190 nan 0.000 0.439 246 V N 5.582 125.458 119.914 -0.062 0.000 2.417 246 V HA 0.440 4.562 4.120 0.003 0.000 0.291 246 V C -0.741 175.301 176.094 -0.086 0.000 1.024 246 V CA -0.837 61.474 62.300 0.019 0.000 0.861 246 V CB 1.426 33.290 31.823 0.069 0.000 0.985 246 V HN 0.706 nan 8.190 nan 0.000 0.436 247 Y N 2.947 123.210 120.300 -0.060 0.000 2.313 247 Y HA 0.492 5.044 4.550 0.004 0.000 0.332 247 Y C 0.315 176.199 175.900 -0.028 0.000 1.071 247 Y CA -0.211 57.818 58.100 -0.119 0.000 1.169 247 Y CB 1.844 40.094 38.460 -0.350 0.000 1.192 247 Y HN 0.392 nan 8.280 nan 0.000 0.487 248 V N 5.452 125.425 119.914 0.098 0.000 2.315 248 V HA 0.308 4.430 4.120 0.003 0.000 0.265 248 V C -0.820 175.341 176.094 0.112 0.000 1.019 248 V CA -0.292 62.063 62.300 0.091 0.000 0.824 248 V CB 0.307 32.164 31.823 0.057 0.000 1.072 248 V HN 0.934 nan 8.190 nan 0.000 0.448 249 D N 4.231 124.716 120.400 0.142 0.000 2.651 249 D HA 0.265 4.907 4.640 0.003 0.000 0.280 249 D C 0.726 177.100 176.300 0.124 0.000 1.496 249 D CA 0.313 54.405 54.000 0.152 0.000 0.792 249 D CB 0.527 41.461 40.800 0.223 0.000 1.144 249 D HN 1.056 nan 8.370 nan 0.000 0.470 250 A N -0.000 122.870 122.820 0.083 0.000 2.816 250 A HA 0.048 4.370 4.320 0.003 0.000 0.270 250 A C 1.817 179.429 177.584 0.046 0.000 1.413 250 A CA 1.552 53.619 52.037 0.049 0.000 0.866 250 A CB -2.132 16.884 19.000 0.026 0.000 1.032 250 A HN 1.646 nan 8.150 nan 0.000 0.642 251 G N -3.416 105.421 108.800 0.062 0.000 2.179 251 G HA2 -0.357 3.605 3.960 0.003 0.000 0.260 251 G HA3 -0.357 3.605 3.960 0.003 0.000 0.260 251 G C 0.774 175.630 174.900 -0.073 0.000 0.977 251 G CA 1.422 46.514 45.100 -0.014 0.000 0.641 251 G HN 1.987 nan 8.290 nan 0.000 0.533 252 Y N 1.736 121.988 120.300 -0.080 0.000 2.102 252 Y HA -0.278 4.274 4.550 0.003 0.000 0.280 252 Y C 2.606 178.354 175.900 -0.252 0.000 1.178 252 Y CA 2.902 60.927 58.100 -0.124 0.000 1.146 252 Y CB -0.606 37.810 38.460 -0.073 0.000 0.968 252 Y HN 0.735 nan 8.280 nan 0.000 0.504 253 H N -0.488 118.162 119.070 -0.701 0.000 2.545 253 H HA -0.062 4.496 4.556 0.004 0.000 0.282 253 H C 1.863 176.710 175.328 -0.801 0.000 1.020 253 H CA 1.359 56.656 56.048 -1.253 0.000 1.243 253 H CB -0.927 27.819 29.762 -1.693 0.000 1.377 253 H HN 0.571 nan 8.280 nan 0.000 0.581 254 I N -2.117 117.834 120.570 -1.032 0.000 3.251 254 I HA 0.101 4.273 4.170 0.003 0.000 0.277 254 I C 0.084 175.935 176.117 -0.443 0.000 1.268 254 I CA -0.050 60.809 61.300 -0.734 0.000 1.449 254 I CB -0.025 37.626 38.000 -0.581 0.000 1.083 254 I HN 0.068 nan 8.210 nan 0.000 0.464 255 M N 2.636 121.961 119.600 -0.458 0.000 2.211 255 M HA 0.406 4.888 4.480 0.003 0.000 0.356 255 M C 0.671 176.819 176.300 -0.253 0.000 1.216 255 M CA -0.145 54.960 55.300 -0.325 0.000 1.134 255 M CB 0.732 33.129 32.600 -0.338 0.000 1.564 255 M HN 0.192 nan 8.290 nan 0.000 0.463 256 G N 2.582 111.285 108.800 -0.161 0.000 2.606 256 G HA2 0.550 4.512 3.960 0.003 0.000 0.262 256 G HA3 0.550 4.512 3.960 0.003 0.000 0.262 256 G C -0.210 174.643 174.900 -0.078 0.000 1.394 256 G CA -0.850 44.188 45.100 -0.103 0.000 1.044 256 G HN 0.769 nan 8.290 nan 0.000 0.553 257 M N 0.385 119.957 119.600 -0.047 0.000 2.290 257 M HA 0.227 4.709 4.480 0.003 0.000 0.356 257 M C -0.051 176.232 176.300 -0.029 0.000 1.448 257 M CA 0.573 55.857 55.300 -0.027 0.000 0.993 257 M CB 0.282 32.872 32.600 -0.016 0.000 1.934 257 M HN 0.550 nan 8.290 nan 0.000 0.461 258 E N 3.990 124.180 120.200 -0.018 0.000 2.249 258 E HA 0.654 5.006 4.350 0.003 0.000 0.263 258 E C -0.873 175.724 176.600 -0.005 0.000 0.950 258 E CA -0.894 55.497 56.400 -0.015 0.000 0.827 258 E CB 1.048 30.740 29.700 -0.014 0.000 1.220 258 E HN 0.806 nan 8.360 nan 0.000 0.411 259 L N 0.000 121.219 121.223 -0.006 0.000 2.949 259 L HA 0.000 4.342 4.340 0.003 0.000 0.249 259 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 259 L CB 0.000 42.060 42.059 0.002 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502