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 2ntn_1_A DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE EVDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLXXXXXXX XMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI ASVXXXXXXX XQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT DMTRALDXXX QQGALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGM 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.605 177.584 0.036 0.000 1.274 9 A CA 0.000 52.053 52.037 0.026 0.000 0.836 9 A CB 0.000 19.012 19.000 0.020 0.000 0.831 10 K N 2.139 122.563 120.400 0.041 0.000 2.276 10 K HA 0.511 4.833 4.320 0.003 0.000 0.283 10 K C -2.292 174.341 176.600 0.054 0.000 1.044 10 K CA -1.483 54.837 56.287 0.055 0.000 0.944 10 K CB 0.602 33.138 32.500 0.060 0.000 1.012 10 K HN 0.366 nan 8.250 nan 0.000 0.472 11 P HA 0.128 nan 4.420 nan 0.000 0.271 11 P C -2.490 174.848 177.300 0.064 0.000 1.220 11 P CA -1.021 62.111 63.100 0.052 0.000 0.768 11 P CB 0.002 31.734 31.700 0.054 0.000 0.848 12 P HA -0.018 nan 4.420 nan 0.000 0.265 12 P C -0.287 177.062 177.300 0.081 0.000 1.187 12 P CA -0.105 63.034 63.100 0.066 0.000 0.766 12 P CB 0.357 32.077 31.700 0.034 0.000 0.820 13 F N 3.618 123.554 119.950 -0.024 0.000 2.572 13 F HA 0.167 4.695 4.527 0.003 0.000 0.370 13 F C -0.331 175.437 175.800 -0.053 0.000 1.103 13 F CA 0.204 58.180 58.000 -0.040 0.000 1.286 13 F CB 0.504 39.464 39.000 -0.066 0.000 1.105 13 F HN 0.037 nan 8.300 nan 0.000 0.583 14 V N 5.640 124.997 119.914 -0.928 0.000 2.483 14 V HA 0.209 4.331 4.120 0.003 0.000 0.297 14 V C -0.352 175.072 176.094 -1.117 0.000 1.027 14 V CA -0.957 60.891 62.300 -0.754 0.000 0.855 14 V CB 1.492 33.042 31.823 -0.455 0.000 0.995 14 V HN 0.824 nan 8.190 nan 0.000 0.424 15 S N 6.309 121.608 115.700 -0.669 0.000 2.430 15 S HA 0.340 4.812 4.470 0.003 0.000 0.282 15 S C 0.094 174.651 174.600 -0.072 0.000 1.186 15 S CA -0.615 57.426 58.200 -0.265 0.000 1.060 15 S CB -0.235 62.989 63.200 0.040 0.000 0.966 15 S HN 0.568 nan 8.310 nan 0.000 0.501 16 R N 2.928 123.541 120.500 0.189 0.000 2.457 16 R HA 0.289 4.631 4.340 0.003 0.000 0.284 16 R C 0.206 176.516 176.300 0.016 0.000 1.024 16 R CA -0.490 55.611 56.100 0.000 0.000 1.025 16 R CB 1.187 31.415 30.300 -0.120 0.000 1.063 16 R HN 0.632 nan 8.270 nan 0.000 0.493 17 S N 1.312 116.996 115.700 -0.027 0.000 2.443 17 S HA 0.196 4.668 4.470 0.003 0.000 0.284 17 S C -0.248 174.332 174.600 -0.033 0.000 1.206 17 S CA -0.452 57.737 58.200 -0.020 0.000 1.074 17 S CB 0.013 63.196 63.200 -0.027 0.000 0.963 17 S HN 0.265 nan 8.310 nan 0.000 0.501 18 V N 6.552 126.447 119.914 -0.033 0.000 2.555 18 V HA 0.582 4.704 4.120 0.003 0.000 0.302 18 V C -0.468 175.589 176.094 -0.061 0.000 1.038 18 V CA -0.880 61.382 62.300 -0.065 0.000 0.887 18 V CB 1.663 33.442 31.823 -0.073 0.000 0.991 18 V HN 0.788 nan 8.190 nan 0.000 0.434 19 L N 6.162 127.322 121.223 -0.105 0.000 2.349 19 L HA 0.680 5.022 4.340 0.003 0.000 0.278 19 L C -0.652 176.153 176.870 -0.109 0.000 0.996 19 L CA -0.094 54.662 54.840 -0.140 0.000 0.825 19 L CB 1.897 43.770 42.059 -0.310 0.000 1.243 19 L HN 0.428 nan 8.230 nan 0.000 0.412 20 V N 3.776 123.649 119.914 -0.067 0.000 2.311 20 V HA 0.391 4.513 4.120 0.003 0.000 0.275 20 V C 0.455 176.526 176.094 -0.038 0.000 1.022 20 V CA -0.450 61.823 62.300 -0.045 0.000 0.830 20 V CB 1.233 33.048 31.823 -0.014 0.000 1.012 20 V HN 0.874 nan 8.190 nan 0.000 0.452 21 T N 1.414 115.947 114.554 -0.036 0.000 2.919 21 T HA 0.447 4.799 4.350 0.003 0.000 0.302 21 T C 1.113 175.817 174.700 0.007 0.000 1.031 21 T CA 0.432 62.524 62.100 -0.014 0.000 1.127 21 T CB 1.129 70.003 68.868 0.010 0.000 0.952 21 T HN 1.855 nan 8.240 nan 0.000 0.540 22 G N 2.001 110.810 108.800 0.015 0.000 2.366 22 G HA2 -0.123 3.839 3.960 0.003 0.000 0.299 22 G HA3 -0.123 3.839 3.960 0.003 0.000 0.299 22 G C 0.721 175.637 174.900 0.027 0.000 1.020 22 G CA 0.012 45.129 45.100 0.029 0.000 1.026 22 G HN 1.516 nan 8.290 nan 0.000 0.512 23 G N -0.173 108.643 108.800 0.026 0.000 3.314 23 G HA2 0.254 4.216 3.960 0.003 0.000 0.238 23 G HA3 0.254 4.216 3.960 0.003 0.000 0.238 23 G C 1.117 176.032 174.900 0.024 0.000 1.184 23 G CA 0.651 45.765 45.100 0.023 0.000 0.806 23 G HN 0.772 nan 8.290 nan 0.000 0.536 24 N N -0.712 118.005 118.700 0.027 0.000 2.205 24 N HA 0.222 4.964 4.740 0.003 0.000 0.201 24 N C 0.657 176.168 175.510 0.002 0.000 1.128 24 N CA 0.187 53.242 53.050 0.008 0.000 0.867 24 N CB 0.223 38.707 38.487 -0.006 0.000 0.996 24 N HN 0.403 nan 8.380 nan 0.000 0.503 25 R N -0.216 120.291 120.500 0.011 0.000 2.710 25 R HA 0.701 5.043 4.340 0.003 0.000 0.270 25 R C 0.803 177.110 176.300 0.012 0.000 1.021 25 R CA -0.114 55.991 56.100 0.008 0.000 0.889 25 R CB -0.186 30.119 30.300 0.008 0.000 1.243 25 R HN 0.387 nan 8.270 nan 0.000 0.464 26 G N 0.530 109.336 108.800 0.010 0.000 2.611 26 G HA2 -0.288 3.674 3.960 0.003 0.000 0.301 26 G HA3 -0.288 3.674 3.960 0.003 0.000 0.301 26 G C 1.237 176.145 174.900 0.014 0.000 1.233 26 G CA 0.915 46.022 45.100 0.011 0.000 0.993 26 G HN 1.356 nan 8.290 nan 0.000 0.553 27 I N 2.027 122.606 120.570 0.015 0.000 2.361 27 I HA -0.069 4.103 4.170 0.003 0.000 0.251 27 I C 3.066 179.195 176.117 0.021 0.000 1.133 27 I CA 1.704 63.015 61.300 0.019 0.000 1.413 27 I CB -0.755 37.256 38.000 0.018 0.000 1.073 27 I HN 0.628 nan 8.210 nan 0.000 0.424 28 G N 1.244 110.056 108.800 0.020 0.000 2.440 28 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 28 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 28 G C 1.640 176.552 174.900 0.020 0.000 1.154 28 G CA 0.746 45.858 45.100 0.020 0.000 0.767 28 G HN 0.273 nan 8.290 nan 0.000 0.552 29 L N 1.424 122.658 121.223 0.019 0.000 1.994 29 L HA 0.150 4.492 4.340 0.003 0.000 0.208 29 L C 3.120 180.003 176.870 0.022 0.000 1.071 29 L CA 2.263 57.114 54.840 0.018 0.000 0.745 29 L CB -0.923 41.142 42.059 0.011 0.000 0.892 29 L HN 0.249 nan 8.230 nan 0.000 0.431 30 A N 0.059 122.893 122.820 0.022 0.000 1.884 30 A HA -0.286 4.036 4.320 0.003 0.000 0.219 30 A C 2.291 179.895 177.584 0.034 0.000 1.197 30 A CA 2.634 54.687 52.037 0.026 0.000 0.637 30 A CB -1.152 17.864 19.000 0.026 0.000 0.827 30 A HN 0.563 nan 8.150 nan 0.000 0.450 31 I N -0.453 120.138 120.570 0.034 0.000 2.127 31 I HA -0.317 3.855 4.170 0.003 0.000 0.241 31 I C 3.025 179.169 176.117 0.045 0.000 1.075 31 I CA 1.221 62.545 61.300 0.040 0.000 1.334 31 I CB -0.483 37.535 38.000 0.030 0.000 1.040 31 I HN 0.386 nan 8.210 nan 0.000 0.405 32 A N 0.089 122.931 122.820 0.037 0.000 1.883 32 A HA -0.290 4.032 4.320 0.003 0.000 0.217 32 A C 2.262 179.878 177.584 0.053 0.000 1.186 32 A CA 1.870 53.933 52.037 0.043 0.000 0.624 32 A CB -0.705 18.316 19.000 0.034 0.000 0.822 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 Q N -1.506 118.320 119.800 0.043 0.000 2.123 33 Q HA -0.165 4.177 4.340 0.003 0.000 0.199 33 Q C 2.359 178.387 176.000 0.046 0.000 0.966 33 Q CA 1.425 57.252 55.803 0.040 0.000 0.845 33 Q CB -0.127 28.627 28.738 0.028 0.000 0.907 33 Q HN 0.570 nan 8.270 nan 0.000 0.439 34 R N 1.177 121.708 120.500 0.051 0.000 2.080 34 R HA -0.122 4.220 4.340 0.003 0.000 0.236 34 R C 1.877 178.231 176.300 0.090 0.000 1.137 34 R CA 1.555 57.691 56.100 0.060 0.000 0.943 34 R CB -0.712 29.627 30.300 0.064 0.000 0.846 34 R HN 0.237 nan 8.270 nan 0.000 0.431 35 L N -0.102 121.195 121.223 0.123 0.000 2.131 35 L HA -0.077 4.265 4.340 0.003 0.000 0.210 35 L C 2.488 179.487 176.870 0.215 0.000 1.092 35 L CA 1.308 56.279 54.840 0.220 0.000 0.759 35 L CB -0.624 41.545 42.059 0.183 0.000 0.903 35 L HN 0.357 nan 8.230 nan 0.000 0.435 36 A N -0.012 122.886 122.820 0.129 0.000 1.929 36 A HA -0.073 4.249 4.320 0.003 0.000 0.216 36 A C 2.529 180.138 177.584 0.042 0.000 1.176 36 A CA 1.430 53.526 52.037 0.098 0.000 0.628 36 A CB -0.563 18.482 19.000 0.076 0.000 0.816 36 A HN 0.370 nan 8.150 nan 0.000 0.444 37 A N -0.002 122.831 122.820 0.023 0.000 1.969 37 A HA -0.149 4.173 4.320 0.003 0.000 0.218 37 A C 1.667 179.199 177.584 -0.087 0.000 1.169 37 A CA 1.802 53.825 52.037 -0.023 0.000 0.635 37 A CB -0.519 18.474 19.000 -0.011 0.000 0.810 37 A HN 0.426 nan 8.150 nan 0.000 0.445 38 D N -1.127 119.225 120.400 -0.079 0.000 2.178 38 D HA 0.097 4.739 4.640 0.003 0.000 0.201 38 D C 1.506 177.488 176.300 -0.530 0.000 0.980 38 D CA 1.732 55.597 54.000 -0.224 0.000 0.842 38 D CB -0.150 40.629 40.800 -0.034 0.000 0.948 38 D HN 0.659 nan 8.370 nan 0.000 0.472 39 G N -0.718 107.930 108.800 -0.253 0.000 2.159 39 G HA2 -0.177 3.785 3.960 0.003 0.000 0.170 39 G HA3 -0.177 3.785 3.960 0.003 0.000 0.170 39 G C 0.158 175.156 174.900 0.164 0.000 1.007 39 G CA -0.428 44.576 45.100 -0.160 0.000 0.672 39 G HN 0.299 nan 8.290 nan 0.000 0.507 40 H N 0.541 119.804 119.070 0.321 0.000 2.603 40 H HA 0.389 4.947 4.556 0.004 0.000 0.370 40 H C 0.421 175.816 175.328 0.113 0.000 1.225 40 H CA 0.165 56.342 56.048 0.215 0.000 1.410 40 H CB 0.686 30.543 29.762 0.158 0.000 1.495 40 H HN 0.196 nan 8.280 nan 0.000 0.602 41 K N 1.437 121.966 120.400 0.215 0.000 2.264 41 K HA 0.345 4.667 4.320 0.003 0.000 0.277 41 K C -0.838 175.832 176.600 0.117 0.000 1.067 41 K CA -0.381 55.980 56.287 0.123 0.000 0.900 41 K CB 1.047 33.578 32.500 0.051 0.000 1.124 41 K HN 0.132 nan 8.250 nan 0.000 0.469 42 V N 2.738 122.729 119.914 0.129 0.000 2.384 42 V HA 0.505 4.627 4.120 0.003 0.000 0.287 42 V C -0.155 176.015 176.094 0.128 0.000 1.020 42 V CA -0.807 61.558 62.300 0.108 0.000 0.850 42 V CB 1.321 33.208 31.823 0.105 0.000 0.987 42 V HN 0.874 nan 8.190 nan 0.000 0.436 43 A N 4.753 127.637 122.820 0.106 0.000 2.320 43 A HA 0.972 5.294 4.320 0.003 0.000 0.334 43 A C -0.469 177.154 177.584 0.064 0.000 1.147 43 A CA -0.569 51.559 52.037 0.153 0.000 0.820 43 A CB 1.925 21.057 19.000 0.219 0.000 1.218 43 A HN 1.454 nan 8.150 nan 0.000 0.482 44 V N -0.687 119.259 119.914 0.054 0.000 2.876 44 V HA 0.877 4.999 4.120 0.003 0.000 0.312 44 V C -0.068 176.024 176.094 -0.004 0.000 1.085 44 V CA 0.019 62.330 62.300 0.019 0.000 0.945 44 V CB 1.258 33.103 31.823 0.037 0.000 1.017 44 V HN 1.344 nan 8.190 nan 0.000 0.428 45 T N 1.295 115.830 114.554 -0.031 0.000 2.922 45 T HA 0.837 5.189 4.350 0.003 0.000 0.285 45 T C -0.339 174.358 174.700 -0.005 0.000 1.005 45 T CA 0.174 62.222 62.100 -0.085 0.000 1.061 45 T CB 1.062 69.874 68.868 -0.093 0.000 1.007 45 T HN 1.574 nan 8.240 nan 0.000 0.502 46 H N 0.050 119.091 119.070 -0.049 0.000 2.942 46 H HA 0.686 5.244 4.556 0.003 0.000 0.316 46 H C 0.154 175.464 175.328 -0.030 0.000 1.323 46 H CA -1.300 54.724 56.048 -0.039 0.000 1.144 46 H CB 0.948 30.679 29.762 -0.052 0.000 1.866 46 H HN 0.315 nan 8.280 nan 0.000 0.545 47 R N -0.042 120.547 120.500 0.147 0.000 2.427 47 R HA 0.339 4.681 4.340 0.003 0.000 0.262 47 R C 0.538 176.909 176.300 0.118 0.000 0.943 47 R CA 0.463 56.605 56.100 0.070 0.000 1.081 47 R CB 0.452 30.783 30.300 0.052 0.000 1.166 47 R HN 1.064 nan 8.270 nan 0.000 0.534 48 G N -0.132 108.866 108.800 0.330 0.000 2.480 48 G HA2 -0.292 3.670 3.960 0.003 0.000 0.193 48 G HA3 -0.292 3.670 3.960 0.003 0.000 0.193 48 G C 0.926 175.900 174.900 0.124 0.000 1.004 48 G CA 0.286 45.531 45.100 0.241 0.000 0.696 48 G HN 0.308 nan 8.290 nan 0.000 0.478 49 S N 0.655 116.381 115.700 0.043 0.000 2.474 49 S HA 0.451 4.923 4.470 0.003 0.000 0.235 49 S C 1.523 175.966 174.600 -0.261 0.000 0.997 49 S CA 1.409 59.554 58.200 -0.091 0.000 0.949 49 S CB 0.037 63.205 63.200 -0.054 0.000 0.766 49 S HN 2.479 nan 8.310 nan 0.000 0.517 50 G N 0.239 108.638 108.800 -0.668 0.000 2.784 50 G HA2 0.378 4.340 3.960 0.003 0.000 0.686 50 G HA3 0.378 4.340 3.960 0.003 0.000 0.686 50 G C -0.300 174.213 174.900 -0.645 0.000 1.156 50 G CA -0.663 43.980 45.100 -0.762 0.000 0.757 50 G HN 1.141 nan 8.290 nan 0.000 0.642 51 A N 3.681 126.188 122.820 -0.522 0.000 2.425 51 A HA 0.776 5.098 4.320 0.003 0.000 0.249 51 A C -0.810 176.691 177.584 -0.139 0.000 1.084 51 A CA -0.388 51.524 52.037 -0.207 0.000 0.781 51 A CB -0.032 18.903 19.000 -0.109 0.000 1.019 51 A HN 0.957 nan 8.150 nan 0.000 0.490 52 P HA 0.104 nan 4.420 nan 0.000 0.268 52 P C -0.513 176.766 177.300 -0.036 0.000 1.205 52 P CA -0.179 62.889 63.100 -0.052 0.000 0.771 52 P CB 0.405 32.089 31.700 -0.027 0.000 0.858 53 K N 1.255 121.636 120.400 -0.031 0.000 2.578 53 K HA 0.065 4.387 4.320 0.003 0.000 0.279 53 K C 1.427 178.029 176.600 0.003 0.000 0.983 53 K CA 1.692 57.970 56.287 -0.015 0.000 1.078 53 K CB -0.415 32.078 32.500 -0.012 0.000 0.852 53 K HN 0.860 nan 8.250 nan 0.000 0.490 54 G N 2.026 110.836 108.800 0.018 0.000 2.611 54 G HA2 -0.248 3.714 3.960 0.003 0.000 0.208 54 G HA3 -0.248 3.714 3.960 0.003 0.000 0.208 54 G C -0.052 174.886 174.900 0.064 0.000 1.201 54 G CA -0.343 44.781 45.100 0.039 0.000 0.739 54 G HN 0.433 nan 8.290 nan 0.000 0.528 55 L N 0.716 121.970 121.223 0.053 0.000 2.375 55 L HA 0.714 5.056 4.340 0.003 0.000 0.268 55 L C 0.244 177.162 176.870 0.080 0.000 1.058 55 L CA -1.039 53.851 54.840 0.084 0.000 0.803 55 L CB 1.196 43.293 42.059 0.063 0.000 1.212 55 L HN 0.224 nan 8.230 nan 0.000 0.451 56 F N 0.713 120.629 119.950 -0.056 0.000 2.438 56 F HA 0.536 5.065 4.527 0.003 0.000 0.356 56 F C 0.548 176.291 175.800 -0.094 0.000 1.099 56 F CA -0.362 57.534 58.000 -0.173 0.000 1.185 56 F CB 1.041 39.789 39.000 -0.419 0.000 1.115 56 F HN 0.312 nan 8.300 nan 0.000 0.526 57 G N 5.269 113.686 108.800 -0.638 0.000 2.461 57 G HA2 0.583 4.545 3.960 0.003 0.000 0.323 57 G HA3 0.583 4.545 3.960 0.003 0.000 0.323 57 G C -1.749 172.857 174.900 -0.489 0.000 1.229 57 G CA -0.761 44.154 45.100 -0.309 0.000 0.941 57 G HN 0.763 nan 8.290 nan 0.000 0.477 58 V N -0.017 119.712 119.914 -0.308 0.000 2.680 58 V HA 0.612 4.734 4.120 0.003 0.000 0.309 58 V C -0.157 175.595 176.094 -0.571 0.000 1.052 58 V CA -1.315 60.783 62.300 -0.335 0.000 0.908 58 V CB 1.813 33.537 31.823 -0.164 0.000 1.001 58 V HN 0.820 nan 8.190 nan 0.000 0.431 59 E N 2.280 122.153 120.200 -0.546 0.000 2.259 59 E HA 0.598 4.950 4.350 0.003 0.000 0.281 59 E C -1.386 175.062 176.600 -0.253 0.000 1.037 59 E CA -0.346 55.730 56.400 -0.541 0.000 0.854 59 E CB 1.438 30.956 29.700 -0.303 0.000 1.051 59 E HN 0.689 nan 8.360 nan 0.000 0.409 60 V N 4.452 124.246 119.914 -0.200 0.000 2.655 60 V HA 0.103 4.225 4.120 0.003 0.000 0.301 60 V C -0.974 175.092 176.094 -0.047 0.000 1.082 60 V CA -1.033 61.216 62.300 -0.086 0.000 0.899 60 V CB 1.844 33.633 31.823 -0.057 0.000 1.014 60 V HN 0.714 nan 8.190 nan 0.000 0.429 61 D N 3.346 123.733 120.400 -0.020 0.000 2.347 61 D HA 0.271 4.913 4.640 0.003 0.000 0.235 61 D C 1.056 177.366 176.300 0.015 0.000 1.149 61 D CA -0.240 53.760 54.000 -0.001 0.000 0.850 61 D CB 1.991 42.792 40.800 0.001 0.000 1.061 61 D HN 0.452 nan 8.370 nan 0.000 0.487 62 V N 1.878 121.808 119.914 0.025 0.000 3.241 62 V HA -0.064 4.058 4.120 0.003 0.000 0.269 62 V C 1.728 177.848 176.094 0.043 0.000 1.151 62 V CA 1.200 63.527 62.300 0.044 0.000 1.158 62 V CB -0.877 30.980 31.823 0.057 0.000 0.764 62 V HN 0.478 nan 8.190 nan 0.000 0.508 63 T N 0.345 114.916 114.554 0.030 0.000 3.035 63 T HA -0.026 4.326 4.350 0.003 0.000 0.268 63 T C 0.632 175.349 174.700 0.028 0.000 1.109 63 T CA 1.312 63.427 62.100 0.026 0.000 1.119 63 T CB -0.351 68.525 68.868 0.013 0.000 0.900 63 T HN 0.728 nan 8.240 nan 0.000 0.503 64 D N -0.047 120.370 120.400 0.027 0.000 2.440 64 D HA 0.354 4.996 4.640 0.003 0.000 0.239 64 D C 0.774 177.090 176.300 0.027 0.000 1.084 64 D CA -0.187 53.827 54.000 0.024 0.000 0.843 64 D CB 1.435 42.244 40.800 0.016 0.000 1.097 64 D HN -0.167 nan 8.370 nan 0.000 0.531 65 S N 2.426 118.142 115.700 0.027 0.000 2.399 65 S HA -0.111 4.361 4.470 0.003 0.000 0.231 65 S C 1.207 175.813 174.600 0.010 0.000 1.022 65 S CA 0.691 58.902 58.200 0.019 0.000 0.983 65 S CB 0.129 63.343 63.200 0.024 0.000 0.803 65 S HN 0.564 nan 8.310 nan 0.000 0.480 66 D N 1.195 121.604 120.400 0.014 0.000 2.194 66 D HA 0.062 4.704 4.640 0.003 0.000 0.204 66 D C 2.104 178.418 176.300 0.023 0.000 0.964 66 D CA 0.928 54.936 54.000 0.014 0.000 0.846 66 D CB -0.147 40.661 40.800 0.013 0.000 0.962 66 D HN 0.397 nan 8.370 nan 0.000 0.490 67 A N 0.823 123.657 122.820 0.023 0.000 1.930 67 A HA -0.098 4.224 4.320 0.003 0.000 0.217 67 A C 2.511 180.126 177.584 0.052 0.000 1.175 67 A CA 0.873 52.925 52.037 0.025 0.000 0.627 67 A CB -0.578 18.428 19.000 0.011 0.000 0.815 67 A HN 0.102 nan 8.150 nan 0.000 0.443 68 V N 0.587 120.542 119.914 0.068 0.000 2.307 68 V HA -0.244 3.878 4.120 0.003 0.000 0.245 68 V C 2.398 178.600 176.094 0.179 0.000 1.045 68 V CA 2.413 64.796 62.300 0.138 0.000 1.024 68 V CB -0.796 31.076 31.823 0.083 0.000 0.651 68 V HN 0.716 nan 8.190 nan 0.000 0.449 69 D N 0.307 120.744 120.400 0.061 0.000 2.116 69 D HA -0.222 4.420 4.640 0.003 0.000 0.193 69 D C 2.335 178.697 176.300 0.103 0.000 0.998 69 D CA 1.707 55.731 54.000 0.041 0.000 0.836 69 D CB -0.178 40.621 40.800 -0.002 0.000 0.951 69 D HN 0.308 nan 8.370 nan 0.000 0.449 70 R N -0.203 120.347 120.500 0.083 0.000 2.115 70 R HA 0.038 4.380 4.340 0.003 0.000 0.230 70 R C 2.315 178.677 176.300 0.103 0.000 1.111 70 R CA 0.994 57.141 56.100 0.078 0.000 0.976 70 R CB -0.229 30.100 30.300 0.047 0.000 0.870 70 R HN 0.213 nan 8.270 nan 0.000 0.445 71 A N 0.681 123.576 122.820 0.124 0.000 1.872 71 A HA -0.113 4.209 4.320 0.003 0.000 0.214 71 A C 1.827 179.480 177.584 0.116 0.000 1.187 71 A CA 0.959 53.052 52.037 0.094 0.000 0.614 71 A CB -0.564 18.471 19.000 0.059 0.000 0.826 71 A HN 0.169 nan 8.150 nan 0.000 0.442 72 F N 0.930 120.894 119.950 0.023 0.000 2.161 72 F HA -0.154 4.374 4.527 0.002 0.000 0.300 72 F C 2.740 178.558 175.800 0.031 0.000 1.089 72 F CA 1.963 59.976 58.000 0.022 0.000 1.282 72 F CB -0.716 38.283 39.000 -0.002 0.000 1.010 72 F HN 0.156 nan 8.300 nan 0.000 0.485 73 T N -0.550 114.131 114.554 0.211 0.000 2.777 73 T HA -0.123 4.229 4.350 0.003 0.000 0.266 73 T C 2.283 177.046 174.700 0.105 0.000 1.040 73 T CA 1.178 63.355 62.100 0.129 0.000 1.141 73 T CB -0.580 68.347 68.868 0.098 0.000 0.868 73 T HN 0.278 nan 8.240 nan 0.000 0.444 74 A N 1.023 123.920 122.820 0.127 0.000 1.902 74 A HA -0.040 4.282 4.320 0.003 0.000 0.217 74 A C 2.566 180.239 177.584 0.148 0.000 1.181 74 A CA 1.283 53.421 52.037 0.169 0.000 0.623 74 A CB -1.033 18.102 19.000 0.226 0.000 0.818 74 A HN 0.339 nan 8.150 nan 0.000 0.443 75 V N 0.139 120.132 119.914 0.132 0.000 2.287 75 V HA -0.315 3.807 4.120 0.003 0.000 0.248 75 V C 2.420 178.488 176.094 -0.042 0.000 1.053 75 V CA 2.444 64.749 62.300 0.008 0.000 1.027 75 V CB -0.975 30.832 31.823 -0.027 0.000 0.646 75 V HN 0.662 nan 8.190 nan 0.000 0.447 76 E N -0.103 120.103 120.200 0.010 0.000 2.070 76 E HA -0.281 4.071 4.350 0.003 0.000 0.197 76 E C 2.240 178.825 176.600 -0.025 0.000 1.004 76 E CA 1.817 58.221 56.400 0.007 0.000 0.805 76 E CB -0.202 29.527 29.700 0.050 0.000 0.744 76 E HN 0.689 nan 8.360 nan 0.000 0.451 77 E N -0.550 119.645 120.200 -0.009 0.000 2.150 77 E HA -0.204 4.148 4.350 0.003 0.000 0.193 77 E C 2.010 178.567 176.600 -0.071 0.000 0.985 77 E CA 1.053 57.441 56.400 -0.020 0.000 0.814 77 E CB -0.093 29.619 29.700 0.020 0.000 0.752 77 E HN 0.339 nan 8.360 nan 0.000 0.466 78 H N 1.036 119.955 119.070 -0.252 0.000 2.363 78 H HA -0.045 4.513 4.556 0.003 0.000 0.301 78 H C 1.634 176.773 175.328 -0.315 0.000 1.074 78 H CA 2.024 57.820 56.048 -0.421 0.000 1.354 78 H CB 0.326 29.430 29.762 -1.098 0.000 1.397 78 H HN 0.112 nan 8.280 nan 0.000 0.516 79 Q N -1.081 118.491 119.800 -0.381 0.000 2.036 79 Q HA 0.298 4.640 4.340 0.003 0.000 0.208 79 Q C 0.159 176.063 176.000 -0.160 0.000 0.770 79 Q CA -0.101 55.502 55.803 -0.333 0.000 0.992 79 Q CB 1.154 29.746 28.738 -0.242 0.000 1.209 79 Q HN 0.458 nan 8.270 nan 0.000 0.445 80 G N 2.080 110.810 108.800 -0.118 0.000 2.699 80 G HA2 -0.121 3.841 3.960 0.003 0.000 0.686 80 G HA3 -0.121 3.841 3.960 0.003 0.000 0.686 80 G C -2.932 171.949 174.900 -0.031 0.000 1.301 80 G CA -0.606 44.455 45.100 -0.066 0.000 0.816 80 G HN 0.095 nan 8.290 nan 0.000 0.595 81 P HA 0.285 nan 4.420 nan 0.000 0.265 81 P C 0.622 177.947 177.300 0.042 0.000 1.187 81 P CA -0.133 62.989 63.100 0.037 0.000 0.766 81 P CB 0.625 32.350 31.700 0.042 0.000 0.820 82 V N 4.064 124.023 119.914 0.076 0.000 2.458 82 V HA -0.063 4.059 4.120 0.003 0.000 0.287 82 V C 1.631 177.778 176.094 0.089 0.000 1.009 82 V CA 0.995 63.330 62.300 0.057 0.000 1.091 82 V CB -0.591 31.265 31.823 0.055 0.000 0.960 82 V HN 0.591 nan 8.190 nan 0.000 0.476 83 E N 3.308 123.555 120.200 0.079 0.000 2.251 83 E HA 0.125 4.477 4.350 0.003 0.000 0.194 83 E C -0.150 176.540 176.600 0.149 0.000 0.964 83 E CA 0.332 56.842 56.400 0.184 0.000 0.868 83 E CB 0.862 30.688 29.700 0.209 0.000 0.828 83 E HN 0.521 nan 8.360 nan 0.000 0.481 84 V N 2.484 122.423 119.914 0.041 0.000 2.407 84 V HA 0.237 4.359 4.120 0.003 0.000 0.291 84 V C -1.079 174.966 176.094 -0.082 0.000 1.018 84 V CA -0.751 61.523 62.300 -0.042 0.000 0.842 84 V CB 1.690 33.449 31.823 -0.107 0.000 0.996 84 V HN 0.084 nan 8.190 nan 0.000 0.426 85 L N 7.535 128.692 121.223 -0.110 0.000 2.280 85 L HA 0.663 5.005 4.340 0.003 0.000 0.287 85 L C -0.482 176.268 176.870 -0.200 0.000 1.023 85 L CA 0.044 54.807 54.840 -0.127 0.000 0.819 85 L CB 1.606 43.619 42.059 -0.077 0.000 1.212 85 L HN 0.420 nan 8.230 nan 0.000 0.420 86 V N 4.083 123.904 119.914 -0.154 0.000 2.333 86 V HA 0.399 4.521 4.120 0.003 0.000 0.274 86 V C 0.411 176.435 176.094 -0.117 0.000 1.028 86 V CA -0.372 61.840 62.300 -0.147 0.000 0.851 86 V CB 0.909 32.682 31.823 -0.082 0.000 1.000 86 V HN 0.840 nan 8.190 nan 0.000 0.456 87 S N 5.748 121.356 115.700 -0.154 0.000 2.404 87 S HA 0.369 4.841 4.470 0.003 0.000 0.309 87 S C -0.080 174.544 174.600 0.041 0.000 1.076 87 S CA -0.688 57.491 58.200 -0.035 0.000 1.095 87 S CB -0.117 63.086 63.200 0.004 0.000 0.972 87 S HN 0.765 nan 8.310 nan 0.000 0.484 88 N N 3.043 121.768 118.700 0.041 0.000 2.473 88 N HA 0.342 5.084 4.740 0.003 0.000 0.291 88 N C -0.032 175.521 175.510 0.072 0.000 1.083 88 N CA -0.263 52.819 53.050 0.054 0.000 0.951 88 N CB 1.635 40.143 38.487 0.035 0.000 1.164 88 N HN 0.783 nan 8.380 nan 0.000 0.480 89 A N 1.458 124.326 122.820 0.079 0.000 2.580 89 A HA 0.383 4.705 4.320 0.003 0.000 0.244 89 A C 1.201 178.825 177.584 0.066 0.000 1.045 89 A CA 0.968 53.053 52.037 0.081 0.000 0.761 89 A CB -0.959 18.095 19.000 0.090 0.000 0.962 89 A HN 0.953 nan 8.150 nan 0.000 0.512 90 G N 0.833 109.670 108.800 0.062 0.000 2.642 90 G HA2 0.067 4.029 3.960 0.003 0.000 0.231 90 G HA3 0.067 4.029 3.960 0.003 0.000 0.231 90 G C -0.347 174.601 174.900 0.079 0.000 1.338 90 G CA -0.087 45.051 45.100 0.064 0.000 0.883 90 G HN 1.217 nan 8.290 nan 0.000 0.570 101 T N -0.623 113.962 114.554 0.052 0.000 2.888 101 T HA 0.546 4.898 4.350 0.003 0.000 0.288 101 T C 0.521 175.257 174.700 0.060 0.000 1.063 101 T CA -0.264 61.858 62.100 0.036 0.000 1.010 101 T CB 1.832 70.719 68.868 0.031 0.000 1.214 101 T HN 0.815 nan 8.240 nan 0.000 0.533 102 E N 0.359 120.580 120.200 0.035 0.000 2.051 102 E HA -0.179 4.173 4.350 0.003 0.000 0.192 102 E C 2.321 178.978 176.600 0.094 0.000 0.991 102 E CA 1.820 58.253 56.400 0.054 0.000 0.799 102 E CB -0.500 29.210 29.700 0.016 0.000 0.748 102 E HN 0.851 nan 8.360 nan 0.000 0.449 103 E N 1.708 121.942 120.200 0.057 0.000 2.058 103 E HA -0.238 4.114 4.350 0.003 0.000 0.194 103 E C 1.864 178.488 176.600 0.040 0.000 0.997 103 E CA 1.726 58.152 56.400 0.043 0.000 0.801 103 E CB -0.647 29.069 29.700 0.026 0.000 0.746 103 E HN 0.297 nan 8.360 nan 0.000 0.450 104 K N -1.347 119.082 120.400 0.049 0.000 2.097 104 K HA -0.021 4.301 4.320 0.003 0.000 0.206 104 K C 2.075 178.682 176.600 0.012 0.000 1.049 104 K CA 1.380 57.684 56.287 0.029 0.000 0.933 104 K CB -0.280 32.248 32.500 0.047 0.000 0.717 104 K HN 0.421 nan 8.250 nan 0.000 0.442 105 F N 2.395 122.306 119.950 -0.066 0.000 2.113 105 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 105 F C 1.978 177.724 175.800 -0.090 0.000 1.103 105 F CA 1.454 59.403 58.000 -0.086 0.000 1.248 105 F CB 0.130 39.093 39.000 -0.062 0.000 0.999 105 F HN 0.005 nan 8.300 nan 0.000 0.475 106 E N -0.055 120.189 120.200 0.075 0.000 2.150 106 E HA -0.196 4.156 4.350 0.003 0.000 0.193 106 E C 2.120 178.659 176.600 -0.100 0.000 0.985 106 E CA 0.858 57.251 56.400 -0.012 0.000 0.814 106 E CB -0.142 29.593 29.700 0.059 0.000 0.752 106 E HN 0.428 nan 8.360 nan 0.000 0.466 107 K N 0.547 120.894 120.400 -0.089 0.000 2.057 107 K HA -0.120 4.202 4.320 0.003 0.000 0.207 107 K C 2.133 178.637 176.600 -0.160 0.000 1.049 107 K CA 1.078 57.309 56.287 -0.094 0.000 0.931 107 K CB 0.072 32.536 32.500 -0.060 0.000 0.714 107 K HN -0.034 nan 8.250 nan 0.000 0.440 108 V N 1.567 121.317 119.914 -0.273 0.000 2.379 108 V HA -0.221 3.901 4.120 0.003 0.000 0.245 108 V C 2.191 178.073 176.094 -0.352 0.000 1.044 108 V CA 1.154 63.222 62.300 -0.386 0.000 1.036 108 V CB -0.342 31.062 31.823 -0.699 0.000 0.664 108 V HN 0.282 nan 8.190 nan 0.000 0.453 109 I N 0.911 121.231 120.570 -0.418 0.000 2.208 109 I HA -0.214 3.958 4.170 0.003 0.000 0.245 109 I C 2.390 178.402 176.117 -0.176 0.000 1.097 109 I CA 1.726 62.824 61.300 -0.337 0.000 1.363 109 I CB -1.450 36.316 38.000 -0.390 0.000 1.051 109 I HN 0.398 nan 8.210 nan 0.000 0.413 110 N N 1.129 119.748 118.700 -0.135 0.000 2.106 110 N HA -0.095 4.647 4.740 0.003 0.000 0.188 110 N C 1.842 177.329 175.510 -0.039 0.000 1.029 110 N CA 1.898 54.909 53.050 -0.065 0.000 0.848 110 N CB -0.089 38.370 38.487 -0.047 0.000 1.007 110 N HN 0.313 nan 8.380 nan 0.000 0.423 111 A N 0.184 122.972 122.820 -0.053 0.000 1.873 111 A HA -0.056 4.266 4.320 0.003 0.000 0.215 111 A C 2.024 179.605 177.584 -0.005 0.000 1.186 111 A CA 1.569 53.595 52.037 -0.019 0.000 0.616 111 A CB -0.536 18.452 19.000 -0.020 0.000 0.823 111 A HN 0.349 nan 8.150 nan 0.000 0.442 112 N N -1.290 117.385 118.700 -0.042 0.000 2.368 112 N HA 0.057 4.799 4.740 0.003 0.000 0.176 112 N C 1.341 176.845 175.510 -0.010 0.000 1.021 112 N CA 0.801 53.842 53.050 -0.015 0.000 0.888 112 N CB 0.004 38.467 38.487 -0.041 0.000 0.995 112 N HN 0.379 nan 8.380 nan 0.000 0.437 113 L N -0.029 121.167 121.223 -0.046 0.000 2.379 113 L HA 0.209 4.551 4.340 0.003 0.000 0.190 113 L C 1.708 178.591 176.870 0.021 0.000 1.111 113 L CA 1.580 56.396 54.840 -0.039 0.000 0.820 113 L CB -1.057 40.949 42.059 -0.090 0.000 1.046 113 L HN -0.032 nan 8.230 nan 0.000 0.485 114 T N -0.247 114.316 114.554 0.014 0.000 2.867 114 T HA -0.058 4.294 4.350 0.003 0.000 0.268 114 T C 1.665 176.462 174.700 0.161 0.000 1.057 114 T CA 1.069 63.220 62.100 0.086 0.000 1.136 114 T CB -0.781 68.101 68.868 0.024 0.000 0.874 114 T HN 0.535 nan 8.240 nan 0.000 0.466 115 G N 1.211 110.069 108.800 0.096 0.000 2.422 115 G HA2 -0.046 3.916 3.960 0.003 0.000 0.218 115 G HA3 -0.046 3.916 3.960 0.003 0.000 0.218 115 G C 1.807 176.787 174.900 0.134 0.000 1.146 115 G CA 0.820 45.980 45.100 0.100 0.000 0.769 115 G HN 0.578 nan 8.290 nan 0.000 0.547 116 A N 0.540 123.453 122.820 0.155 0.000 1.898 116 A HA 0.074 4.396 4.320 0.003 0.000 0.216 116 A C 2.157 179.886 177.584 0.241 0.000 1.181 116 A CA 1.579 53.757 52.037 0.234 0.000 0.620 116 A CB -0.565 18.546 19.000 0.185 0.000 0.819 116 A HN 0.460 nan 8.150 nan 0.000 0.442 117 F N 0.790 120.772 119.950 0.053 0.000 2.102 117 F HA -0.181 4.346 4.527 0.001 0.000 0.298 117 F C 2.343 178.162 175.800 0.031 0.000 1.105 117 F CA 1.944 59.960 58.000 0.026 0.000 1.239 117 F CB -0.274 38.715 39.000 -0.019 0.000 0.991 117 F HN 0.107 nan 8.300 nan 0.000 0.474 118 R N 0.283 120.736 120.500 -0.078 0.000 2.080 118 R HA -0.163 4.179 4.340 0.003 0.000 0.236 118 R C 2.350 178.509 176.300 -0.235 0.000 1.137 118 R CA 2.313 58.299 56.100 -0.189 0.000 0.943 118 R CB -1.066 29.245 30.300 0.019 0.000 0.846 118 R HN 0.466 nan 8.270 nan 0.000 0.431 119 V N -1.760 118.119 119.914 -0.058 0.000 2.427 119 V HA -0.053 4.069 4.120 0.003 0.000 0.248 119 V C 2.246 178.294 176.094 -0.077 0.000 1.051 119 V CA 1.701 64.014 62.300 0.021 0.000 1.048 119 V CB -0.886 31.075 31.823 0.231 0.000 0.666 119 V HN 0.277 nan 8.190 nan 0.000 0.456 120 A N -0.763 122.032 122.820 -0.042 0.000 1.902 120 A HA -0.193 4.129 4.320 0.003 0.000 0.217 120 A C 2.324 179.785 177.584 -0.206 0.000 1.181 120 A CA 1.904 53.927 52.037 -0.024 0.000 0.623 120 A CB -0.619 18.494 19.000 0.187 0.000 0.818 120 A HN 0.593 nan 8.150 nan 0.000 0.443 121 Q N -1.009 118.535 119.800 -0.427 0.000 2.083 121 Q HA -0.153 4.189 4.340 0.003 0.000 0.198 121 Q C 2.319 178.082 176.000 -0.395 0.000 0.969 121 Q CA 1.427 56.950 55.803 -0.468 0.000 0.838 121 Q CB -0.135 28.117 28.738 -0.809 0.000 0.900 121 Q HN 0.513 nan 8.270 nan 0.000 0.436 122 R N 0.549 120.742 120.500 -0.511 0.000 2.152 122 R HA -0.060 4.282 4.340 0.003 0.000 0.232 122 R C 1.674 177.542 176.300 -0.721 0.000 1.117 122 R CA 1.489 57.185 56.100 -0.673 0.000 0.981 122 R CB -0.521 29.181 30.300 -0.998 0.000 0.870 122 R HN 0.223 nan 8.270 nan 0.000 0.451 123 A N -0.718 121.764 122.820 -0.564 0.000 2.021 123 A HA -0.015 4.307 4.320 0.003 0.000 0.216 123 A C 2.047 179.574 177.584 -0.095 0.000 1.163 123 A CA 1.076 53.002 52.037 -0.185 0.000 0.676 123 A CB -0.488 18.553 19.000 0.067 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.453 124 S N 0.164 115.785 115.700 -0.131 0.000 2.371 124 S HA -0.144 4.328 4.470 0.003 0.000 0.224 124 S C 2.004 176.570 174.600 -0.056 0.000 1.029 124 S CA 1.069 59.221 58.200 -0.079 0.000 0.978 124 S CB -0.427 62.724 63.200 -0.083 0.000 0.833 124 S HN 0.567 nan 8.310 nan 0.000 0.466 125 R N 0.897 121.356 120.500 -0.068 0.000 2.081 125 R HA 0.011 4.353 4.340 0.003 0.000 0.235 125 R C 2.829 179.116 176.300 -0.020 0.000 1.131 125 R CA 1.378 57.452 56.100 -0.042 0.000 0.960 125 R CB -0.641 29.630 30.300 -0.049 0.000 0.856 125 R HN 0.528 nan 8.270 nan 0.000 0.436 126 S N 0.325 116.017 115.700 -0.013 0.000 2.368 126 S HA -0.118 4.354 4.470 0.003 0.000 0.224 126 S C 1.930 176.546 174.600 0.027 0.000 1.029 126 S CA 1.164 59.373 58.200 0.014 0.000 0.988 126 S CB 0.018 63.240 63.200 0.037 0.000 0.838 126 S HN 0.183 nan 8.310 nan 0.000 0.462 127 M N 0.693 120.306 119.600 0.021 0.000 2.132 127 M HA -0.123 4.359 4.480 0.003 0.000 0.263 127 M C 2.526 178.832 176.300 0.010 0.000 1.065 127 M CA 1.474 56.787 55.300 0.022 0.000 1.122 127 M CB -0.425 32.166 32.600 -0.014 0.000 1.365 127 M HN 0.379 nan 8.290 nan 0.000 0.411 128 Q N -0.171 119.626 119.800 -0.005 0.000 2.050 128 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 128 Q C 2.204 178.209 176.000 0.008 0.000 0.980 128 Q CA 1.379 57.179 55.803 -0.004 0.000 0.840 128 Q CB -0.112 28.620 28.738 -0.011 0.000 0.898 128 Q HN 0.459 nan 8.270 nan 0.000 0.424 129 R N 0.318 120.824 120.500 0.009 0.000 2.091 129 R HA -0.081 4.261 4.340 0.003 0.000 0.238 129 R C 1.532 177.846 176.300 0.023 0.000 1.136 129 R CA 1.082 57.190 56.100 0.013 0.000 0.959 129 R CB -0.107 30.198 30.300 0.010 0.000 0.856 129 R HN 0.286 nan 8.270 nan 0.000 0.437 130 N N 0.580 119.303 118.700 0.038 0.000 2.398 130 N HA -0.030 4.712 4.740 0.003 0.000 0.188 130 N C -0.283 175.275 175.510 0.080 0.000 1.122 130 N CA 0.266 53.348 53.050 0.054 0.000 0.866 130 N CB 0.425 38.951 38.487 0.066 0.000 0.970 130 N HN 0.016 nan 8.380 nan 0.000 0.462 131 K N 0.084 120.525 120.400 0.067 0.000 3.077 131 K HA -0.225 4.097 4.320 0.003 0.000 0.264 131 K C -0.685 176.006 176.600 0.152 0.000 1.008 131 K CA 0.674 57.004 56.287 0.072 0.000 0.740 131 K CB -2.119 30.416 32.500 0.059 0.000 1.273 131 K HN 0.295 nan 8.250 nan 0.000 0.477 132 F N -0.711 119.228 119.950 -0.019 0.000 2.604 132 F HA 0.554 5.084 4.527 0.006 0.000 0.316 132 F C -0.313 175.470 175.800 -0.029 0.000 1.136 132 F CA 0.080 58.064 58.000 -0.026 0.000 0.989 132 F CB 2.221 41.199 39.000 -0.036 0.000 1.258 132 F HN 0.080 nan 8.300 nan 0.000 0.451 133 G N 5.035 113.348 108.800 -0.812 0.000 2.750 133 G HA2 0.528 4.490 3.960 0.003 0.000 0.298 133 G HA3 0.528 4.490 3.960 0.003 0.000 0.298 133 G C -2.287 172.242 174.900 -0.618 0.000 1.412 133 G CA -1.025 43.769 45.100 -0.510 0.000 1.078 133 G HN 0.477 nan 8.290 nan 0.000 0.573 134 R N 2.489 122.741 120.500 -0.413 0.000 2.388 134 R HA 0.396 4.738 4.340 0.003 0.000 0.314 134 R C -0.314 175.859 176.300 -0.212 0.000 0.959 134 R CA -0.634 55.289 56.100 -0.296 0.000 0.851 134 R CB 1.589 31.747 30.300 -0.237 0.000 1.168 134 R HN 0.577 nan 8.270 nan 0.000 0.472 135 M N 4.604 124.079 119.600 -0.208 0.000 2.113 135 M HA 0.487 4.969 4.480 0.003 0.000 0.352 135 M C -0.160 175.915 176.300 -0.375 0.000 1.170 135 M CA -0.316 54.788 55.300 -0.326 0.000 1.053 135 M CB 1.164 33.604 32.600 -0.266 0.000 1.601 135 M HN 0.335 nan 8.290 nan 0.000 0.459 136 I N 3.730 124.014 120.570 -0.477 0.000 2.439 136 I HA 0.389 4.561 4.170 0.003 0.000 0.285 136 I C -1.182 174.696 176.117 -0.398 0.000 1.021 136 I CA -0.352 60.775 61.300 -0.289 0.000 1.091 136 I CB 1.176 39.089 38.000 -0.145 0.000 1.242 136 I HN 0.497 nan 8.210 nan 0.000 0.439 137 F N 6.367 126.322 119.950 0.007 0.000 2.415 137 F HA 0.462 4.993 4.527 0.006 0.000 0.348 137 F C 0.181 175.992 175.800 0.017 0.000 1.119 137 F CA -0.815 57.194 58.000 0.014 0.000 1.069 137 F CB 1.104 40.113 39.000 0.015 0.000 1.124 137 F HN 0.164 nan 8.300 nan 0.000 0.472 138 I N 3.725 124.390 120.570 0.159 0.000 2.297 138 I HA 0.337 4.509 4.170 0.003 0.000 0.291 138 I C 0.547 176.729 176.117 0.108 0.000 1.033 138 I CA -0.766 60.596 61.300 0.104 0.000 1.253 138 I CB 0.253 38.289 38.000 0.061 0.000 1.396 138 I HN 0.603 nan 8.210 nan 0.000 0.476 139 A N 5.428 128.302 122.820 0.091 0.000 2.425 139 A HA 0.388 4.710 4.320 0.003 0.000 0.242 139 A C 0.843 178.453 177.584 0.044 0.000 1.077 139 A CA -0.298 51.779 52.037 0.067 0.000 0.781 139 A CB 0.148 19.177 19.000 0.048 0.000 1.020 139 A HN 0.835 nan 8.150 nan 0.000 0.494 140 S N 0.890 116.619 115.700 0.048 0.000 2.558 140 S HA 0.316 4.788 4.470 0.003 0.000 0.288 140 S C 0.482 175.055 174.600 -0.046 0.000 1.318 140 S CA -0.102 58.108 58.200 0.018 0.000 1.056 140 S CB 0.460 63.705 63.200 0.076 0.000 0.853 140 S HN 1.968 nan 8.310 nan 0.000 0.505 151 A N 2.645 125.559 122.820 0.157 0.000 1.917 151 A HA -0.319 4.003 4.320 0.003 0.000 0.219 151 A C 1.921 179.648 177.584 0.238 0.000 1.182 151 A CA 2.163 54.310 52.037 0.182 0.000 0.633 151 A CB -1.275 17.827 19.000 0.171 0.000 0.819 151 A HN 0.738 nan 8.150 nan 0.000 0.448 152 N N -2.130 116.675 118.700 0.175 0.000 2.120 152 N HA -0.219 4.523 4.740 0.003 0.000 0.188 152 N C 1.757 177.081 175.510 -0.311 0.000 1.024 152 N CA 1.641 54.554 53.050 -0.228 0.000 0.852 152 N CB -0.509 37.723 38.487 -0.426 0.000 1.003 152 N HN 0.580 nan 8.380 nan 0.000 0.424 153 Y N 1.268 121.535 120.300 -0.055 0.000 2.220 153 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 153 Y C 2.952 178.827 175.900 -0.042 0.000 1.129 153 Y CA 1.009 59.074 58.100 -0.058 0.000 1.161 153 Y CB -0.305 38.131 38.460 -0.040 0.000 0.997 153 Y HN 0.188 nan 8.280 nan 0.000 0.522 154 A N 0.335 123.235 122.820 0.134 0.000 1.883 154 A HA -0.218 4.104 4.320 0.003 0.000 0.217 154 A C 2.418 180.028 177.584 0.043 0.000 1.186 154 A CA 2.049 54.131 52.037 0.076 0.000 0.624 154 A CB -1.325 17.718 19.000 0.072 0.000 0.822 154 A HN 0.423 nan 8.150 nan 0.000 0.444 155 A N 0.154 123.001 122.820 0.045 0.000 1.902 155 A HA -0.117 4.205 4.320 0.003 0.000 0.217 155 A C 2.559 180.119 177.584 -0.040 0.000 1.181 155 A CA 2.585 54.642 52.037 0.032 0.000 0.623 155 A CB -1.007 18.068 19.000 0.126 0.000 0.818 155 A HN 1.063 nan 8.150 nan 0.000 0.443 156 S N -0.629 115.009 115.700 -0.104 0.000 2.387 156 S HA -0.130 4.342 4.470 0.003 0.000 0.226 156 S C 2.015 176.584 174.600 -0.051 0.000 1.026 156 S CA 1.372 59.504 58.200 -0.114 0.000 0.972 156 S CB -0.276 62.816 63.200 -0.180 0.000 0.814 156 S HN 0.482 nan 8.310 nan 0.000 0.477 157 K N 1.779 122.173 120.400 -0.010 0.000 2.026 157 K HA 0.039 4.361 4.320 0.003 0.000 0.208 157 K C 2.346 178.936 176.600 -0.016 0.000 1.048 157 K CA 1.416 57.706 56.287 0.005 0.000 0.929 157 K CB -0.831 31.686 32.500 0.029 0.000 0.713 157 K HN 0.464 nan 8.250 nan 0.000 0.439 158 A N 0.590 123.402 122.820 -0.013 0.000 1.930 158 A HA -0.055 4.267 4.320 0.003 0.000 0.217 158 A C 2.398 179.958 177.584 -0.039 0.000 1.175 158 A CA 1.906 53.931 52.037 -0.019 0.000 0.627 158 A CB -1.041 17.956 19.000 -0.005 0.000 0.815 158 A HN 0.500 nan 8.150 nan 0.000 0.443 159 G N -0.418 108.354 108.800 -0.047 0.000 2.440 159 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 159 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 159 G C 1.490 176.326 174.900 -0.105 0.000 1.154 159 G CA 1.338 46.397 45.100 -0.068 0.000 0.767 159 G HN 0.330 nan 8.290 nan 0.000 0.552 160 V N 1.029 120.872 119.914 -0.118 0.000 2.358 160 V HA -0.123 3.999 4.120 0.003 0.000 0.246 160 V C 2.770 178.712 176.094 -0.253 0.000 1.047 160 V CA 1.416 63.588 62.300 -0.214 0.000 1.035 160 V CB -0.366 31.360 31.823 -0.162 0.000 0.658 160 V HN 0.393 nan 8.190 nan 0.000 0.452 161 I N 0.844 121.333 120.570 -0.136 0.000 2.142 161 I HA -0.186 3.986 4.170 0.003 0.000 0.240 161 I C 2.681 178.738 176.117 -0.100 0.000 1.078 161 I CA 1.853 63.095 61.300 -0.096 0.000 1.343 161 I CB -1.065 36.910 38.000 -0.042 0.000 1.046 161 I HN 0.403 nan 8.210 nan 0.000 0.405 162 G N 0.482 109.231 108.800 -0.085 0.000 2.469 162 G HA2 -0.335 3.627 3.960 0.003 0.000 0.219 162 G HA3 -0.335 3.627 3.960 0.003 0.000 0.219 162 G C 1.752 176.597 174.900 -0.091 0.000 1.150 162 G CA 0.984 46.040 45.100 -0.073 0.000 0.763 162 G HN 0.310 nan 8.290 nan 0.000 0.561 163 M N 0.648 120.168 119.600 -0.133 0.000 2.086 163 M HA 0.041 4.523 4.480 0.003 0.000 0.261 163 M C 2.839 179.033 176.300 -0.177 0.000 1.067 163 M CA 1.752 56.964 55.300 -0.147 0.000 1.116 163 M CB -0.133 32.354 32.600 -0.188 0.000 1.348 163 M HN 0.291 nan 8.290 nan 0.000 0.407 164 A N 0.630 123.280 122.820 -0.283 0.000 1.902 164 A HA -0.181 4.141 4.320 0.003 0.000 0.217 164 A C 2.072 179.627 177.584 -0.047 0.000 1.181 164 A CA 1.687 53.602 52.037 -0.203 0.000 0.623 164 A CB -0.693 18.183 19.000 -0.206 0.000 0.818 164 A HN 0.579 nan 8.150 nan 0.000 0.443 165 R N -0.764 119.704 120.500 -0.054 0.000 2.120 165 R HA -0.086 4.256 4.340 0.003 0.000 0.234 165 R C 2.553 178.839 176.300 -0.024 0.000 1.123 165 R CA 1.368 57.451 56.100 -0.029 0.000 0.975 165 R CB -0.346 29.936 30.300 -0.031 0.000 0.866 165 R HN 0.557 nan 8.270 nan 0.000 0.446 166 S N 0.716 116.398 115.700 -0.031 0.000 2.371 166 S HA -0.037 4.435 4.470 0.003 0.000 0.224 166 S C 1.930 176.529 174.600 -0.003 0.000 1.029 166 S CA 0.685 58.874 58.200 -0.018 0.000 0.978 166 S CB -0.015 63.172 63.200 -0.022 0.000 0.833 166 S HN 0.163 nan 8.310 nan 0.000 0.466 167 I N 1.896 122.469 120.570 0.006 0.000 2.179 167 I HA -0.162 4.010 4.170 0.003 0.000 0.242 167 I C 2.843 178.971 176.117 0.018 0.000 1.088 167 I CA 1.153 62.471 61.300 0.030 0.000 1.357 167 I CB -0.588 37.458 38.000 0.076 0.000 1.051 167 I HN 0.365 nan 8.210 nan 0.000 0.409 168 A N 0.700 123.529 122.820 0.015 0.000 1.927 168 A HA -0.282 4.040 4.320 0.003 0.000 0.220 168 A C 2.420 179.993 177.584 -0.018 0.000 1.185 168 A CA 1.949 53.983 52.037 -0.006 0.000 0.639 168 A CB -0.715 18.278 19.000 -0.011 0.000 0.820 168 A HN 0.333 nan 8.150 nan 0.000 0.451 169 R N -1.147 119.344 120.500 -0.015 0.000 2.081 169 R HA -0.132 4.210 4.340 0.003 0.000 0.235 169 R C 2.367 178.660 176.300 -0.012 0.000 1.131 169 R CA 1.620 57.710 56.100 -0.016 0.000 0.960 169 R CB -0.221 30.070 30.300 -0.014 0.000 0.856 169 R HN 0.756 nan 8.270 nan 0.000 0.436 170 E N 0.197 120.393 120.200 -0.006 0.000 2.076 170 E HA -0.081 4.271 4.350 0.003 0.000 0.190 170 E C 1.695 178.291 176.600 -0.007 0.000 0.979 170 E CA 0.731 57.130 56.400 -0.003 0.000 0.807 170 E CB 0.263 29.965 29.700 0.004 0.000 0.761 170 E HN 0.271 nan 8.360 nan 0.000 0.454 171 L N -0.064 121.153 121.223 -0.011 0.000 2.513 171 L HA 0.104 4.446 4.340 0.003 0.000 0.222 171 L C 2.226 179.079 176.870 -0.030 0.000 1.096 171 L CA -0.029 54.799 54.840 -0.019 0.000 0.857 171 L CB 0.253 42.299 42.059 -0.021 0.000 1.026 171 L HN -0.003 nan 8.230 nan 0.000 0.469 172 S N 1.149 116.831 115.700 -0.031 0.000 2.400 172 S HA -0.188 4.284 4.470 0.003 0.000 0.232 172 S C 1.864 176.453 174.600 -0.019 0.000 1.025 172 S CA 1.551 59.728 58.200 -0.038 0.000 0.993 172 S CB -0.149 63.022 63.200 -0.048 0.000 0.808 172 S HN 0.527 nan 8.310 nan 0.000 0.478 173 K N 1.383 121.778 120.400 -0.009 0.000 2.360 173 K HA 0.116 4.438 4.320 0.003 0.000 0.201 173 K C 1.383 177.986 176.600 0.005 0.000 1.046 173 K CA 1.211 57.501 56.287 0.005 0.000 0.945 173 K CB -0.159 32.344 32.500 0.006 0.000 0.750 173 K HN 0.266 nan 8.250 nan 0.000 0.464 174 A N 1.604 124.421 122.820 -0.006 0.000 2.423 174 A HA 0.123 4.445 4.320 0.003 0.000 0.246 174 A C 0.408 177.983 177.584 -0.016 0.000 1.278 174 A CA 0.051 52.085 52.037 -0.005 0.000 0.903 174 A CB -0.362 18.632 19.000 -0.010 0.000 0.997 174 A HN 0.531 nan 8.150 nan 0.000 0.510 175 N N -1.278 117.406 118.700 -0.026 0.000 2.776 175 N HA -0.148 4.594 4.740 0.003 0.000 0.250 175 N C -0.904 174.502 175.510 -0.174 0.000 1.112 175 N CA 1.057 54.072 53.050 -0.058 0.000 0.733 175 N CB -1.827 36.662 38.487 0.003 0.000 1.097 175 N HN 0.241 nan 8.380 nan 0.000 0.558 176 V N 1.385 121.214 119.914 -0.142 0.000 2.313 176 V HA 0.496 4.618 4.120 0.003 0.000 0.278 176 V C 0.821 176.833 176.094 -0.137 0.000 1.017 176 V CA -0.066 62.126 62.300 -0.181 0.000 0.823 176 V CB 1.157 32.911 31.823 -0.115 0.000 1.010 176 V HN 0.404 nan 8.190 nan 0.000 0.443 177 T N 1.963 116.412 114.554 -0.175 0.000 2.943 177 T HA 0.868 5.220 4.350 0.003 0.000 0.284 177 T C -0.224 174.436 174.700 -0.068 0.000 1.015 177 T CA -0.523 61.510 62.100 -0.112 0.000 1.042 177 T CB 2.108 70.900 68.868 -0.126 0.000 1.055 177 T HN 0.988 nan 8.240 nan 0.000 0.500 178 A N 2.559 125.379 122.820 0.001 0.000 2.375 178 A HA 0.727 5.049 4.320 0.003 0.000 0.295 178 A C -0.738 176.914 177.584 0.114 0.000 1.066 178 A CA -0.944 51.159 52.037 0.109 0.000 0.722 178 A CB 0.854 19.988 19.000 0.223 0.000 1.206 178 A HN 0.801 nan 8.150 nan 0.000 0.435 179 N N 0.460 119.238 118.700 0.130 0.000 2.321 179 N HA 0.634 5.376 4.740 0.003 0.000 0.290 179 N C -1.292 174.333 175.510 0.192 0.000 1.212 179 N CA -0.392 52.728 53.050 0.116 0.000 0.767 179 N CB 2.283 40.799 38.487 0.049 0.000 1.494 179 N HN 0.315 nan 8.380 nan 0.000 0.479 180 V N 0.962 120.968 119.914 0.154 0.000 2.628 180 V HA 0.471 4.593 4.120 0.003 0.000 0.306 180 V C -0.192 175.970 176.094 0.113 0.000 1.045 180 V CA -0.781 61.618 62.300 0.165 0.000 0.905 180 V CB 2.099 33.997 31.823 0.125 0.000 0.997 180 V HN 0.339 nan 8.190 nan 0.000 0.436 181 V N 3.409 123.388 119.914 0.108 0.000 2.370 181 V HA 0.696 4.818 4.120 0.003 0.000 0.283 181 V C 0.371 176.506 176.094 0.069 0.000 1.023 181 V CA -0.446 61.903 62.300 0.083 0.000 0.857 181 V CB 1.532 33.401 31.823 0.075 0.000 0.985 181 V HN 0.983 nan 8.190 nan 0.000 0.443 182 A N 7.643 130.495 122.820 0.055 0.000 2.511 182 A HA 0.773 5.095 4.320 0.003 0.000 0.340 182 A C -2.668 174.931 177.584 0.026 0.000 1.396 182 A CA -1.616 50.443 52.037 0.037 0.000 0.887 182 A CB 0.305 19.324 19.000 0.031 0.000 1.145 182 A HN 0.606 nan 8.150 nan 0.000 0.497 183 P HA 0.276 nan 4.420 nan 0.000 0.271 183 P C 0.913 178.202 177.300 -0.018 0.000 1.216 183 P CA 0.262 63.367 63.100 0.007 0.000 0.776 183 P CB 1.356 33.055 31.700 -0.001 0.000 0.881 184 G N 1.598 110.402 108.800 0.006 0.000 3.022 184 G HA2 0.088 4.050 3.960 0.003 0.000 0.157 184 G HA3 0.088 4.050 3.960 0.003 0.000 0.157 184 G C -0.818 174.043 174.900 -0.065 0.000 1.691 184 G CA -0.186 44.918 45.100 0.007 0.000 1.079 184 G HN 0.386 nan 8.290 nan 0.000 0.549 185 Y N 0.770 121.084 120.300 0.023 0.000 2.486 185 Y HA 0.354 4.905 4.550 0.002 0.000 0.348 185 Y C 0.300 176.209 175.900 0.016 0.000 1.000 185 Y CA -0.113 57.999 58.100 0.019 0.000 1.253 185 Y CB 0.587 39.065 38.460 0.030 0.000 1.140 185 Y HN -0.057 nan 8.280 nan 0.000 0.526 186 I N 2.873 123.498 120.570 0.092 0.000 2.509 186 I HA 0.123 4.295 4.170 0.003 0.000 0.293 186 I C -0.385 175.770 176.117 0.063 0.000 1.020 186 I CA -1.138 60.203 61.300 0.068 0.000 1.088 186 I CB 1.779 39.797 38.000 0.031 0.000 1.267 186 I HN 0.469 nan 8.210 nan 0.000 0.430 187 D N 4.566 125.000 120.400 0.058 0.000 2.383 187 D HA 0.200 4.842 4.640 0.003 0.000 0.245 187 D C 0.421 176.740 176.300 0.031 0.000 1.263 187 D CA 0.253 54.281 54.000 0.047 0.000 0.936 187 D CB 0.527 41.351 40.800 0.040 0.000 1.053 187 D HN 0.693 nan 8.370 nan 0.000 0.507 188 T N 0.095 114.665 114.554 0.025 0.000 2.893 188 T HA 0.253 4.605 4.350 0.003 0.000 0.279 188 T C 1.049 175.758 174.700 0.015 0.000 0.991 188 T CA -0.677 61.433 62.100 0.016 0.000 0.950 188 T CB 0.946 69.818 68.868 0.007 0.000 1.223 188 T HN -0.024 nan 8.240 nan 0.000 0.585 189 D N 0.150 120.557 120.400 0.011 0.000 2.144 189 D HA -0.018 4.624 4.640 0.003 0.000 0.200 189 D C 2.395 178.701 176.300 0.010 0.000 0.978 189 D CA 2.009 56.014 54.000 0.009 0.000 0.833 189 D CB -0.533 40.271 40.800 0.007 0.000 0.961 189 D HN 0.690 nan 8.370 nan 0.000 0.470 190 M N -0.510 119.094 119.600 0.007 0.000 2.388 190 M HA 0.014 4.496 4.480 0.003 0.000 0.265 190 M C 2.439 178.745 176.300 0.010 0.000 1.088 190 M CA 1.449 56.752 55.300 0.005 0.000 1.134 190 M CB -1.464 31.135 32.600 -0.002 0.000 1.384 190 M HN -0.034 nan 8.290 nan 0.000 0.447 191 T N 1.208 115.771 114.554 0.015 0.000 2.746 191 T HA -0.047 4.305 4.350 0.003 0.000 0.267 191 T C 2.350 177.072 174.700 0.038 0.000 1.039 191 T CA 2.522 64.641 62.100 0.033 0.000 1.142 191 T CB -0.778 68.119 68.868 0.048 0.000 0.866 191 T HN 0.814 nan 8.240 nan 0.000 0.444 192 R N 1.124 121.641 120.500 0.028 0.000 2.293 192 R HA 0.413 4.755 4.340 0.003 0.000 0.219 192 R C 1.460 177.772 176.300 0.020 0.000 1.091 192 R CA 1.211 57.326 56.100 0.024 0.000 1.004 192 R CB -1.175 nan 30.300 nan 0.000 0.865 192 R HN 0.550 nan 8.270 nan 0.000 0.469 193 A N 0.002 122.834 122.820 0.020 0.000 2.880 193 A HA 0.708 5.030 4.320 0.003 0.000 0.328 193 A C -0.188 177.408 177.584 0.021 0.000 1.440 193 A CA 0.379 52.427 52.037 0.017 0.000 1.068 193 A CB -0.533 18.475 19.000 0.013 0.000 1.163 193 A HN 1.716 nan 8.150 nan 0.000 0.510 194 L N -0.696 120.540 121.223 0.023 0.000 2.703 194 L HA 0.709 5.051 4.340 0.003 0.000 0.257 194 L C -0.289 176.595 176.870 0.023 0.000 0.923 194 L CA -0.274 54.582 54.840 0.027 0.000 0.936 194 L CB -0.172 41.911 42.059 0.040 0.000 1.482 194 L HN 1.004 nan 8.230 nan 0.000 0.432 200 Q N -0.482 119.282 119.800 -0.060 0.000 2.402 200 Q HA 0.286 4.628 4.340 0.003 0.000 0.206 200 Q C 1.518 177.450 176.000 -0.113 0.000 0.919 200 Q CA 1.143 56.895 55.803 -0.085 0.000 0.923 200 Q CB -0.140 28.562 28.738 -0.060 0.000 1.048 200 Q HN 0.348 nan 8.270 nan 0.000 0.515 201 G N 0.851 109.598 108.800 -0.089 0.000 2.509 201 G HA2 -0.074 3.888 3.960 0.003 0.000 0.218 201 G HA3 -0.074 3.888 3.960 0.003 0.000 0.218 201 G C 1.420 176.243 174.900 -0.129 0.000 1.124 201 G CA 0.481 45.522 45.100 -0.097 0.000 0.776 201 G HN 0.488 nan 8.290 nan 0.000 0.547 202 A N 0.492 123.208 122.820 -0.173 0.000 2.014 202 A HA 0.234 4.556 4.320 0.003 0.000 0.218 202 A C 2.247 179.639 177.584 -0.320 0.000 1.163 202 A CA 0.579 52.418 52.037 -0.330 0.000 0.652 202 A CB -0.194 18.246 19.000 -0.934 0.000 0.808 202 A HN 0.356 nan 8.150 nan 0.000 0.449 203 L N -0.562 120.501 121.223 -0.266 0.000 2.376 203 L HA -0.180 4.162 4.340 0.003 0.000 0.219 203 L C 2.481 179.234 176.870 -0.195 0.000 1.133 203 L CA 0.843 55.565 54.840 -0.196 0.000 0.816 203 L CB -0.583 41.388 42.059 -0.146 0.000 0.933 203 L HN 0.506 nan 8.230 nan 0.000 0.449 204 Q N -0.217 119.389 119.800 -0.322 0.000 2.224 204 Q HA -0.126 4.216 4.340 0.003 0.000 0.203 204 Q C 1.512 177.269 176.000 -0.406 0.000 0.970 204 Q CA 1.394 56.938 55.803 -0.432 0.000 0.865 204 Q CB -0.109 28.212 28.738 -0.696 0.000 0.922 204 Q HN 0.512 nan 8.270 nan 0.000 0.445 205 F N 0.149 120.068 119.950 -0.052 0.000 2.727 205 F HA 0.265 4.796 4.527 0.008 0.000 0.302 205 F C 0.464 176.264 175.800 -0.001 0.000 1.097 205 F CA -0.303 57.688 58.000 -0.014 0.000 1.330 205 F CB 0.703 39.710 39.000 0.011 0.000 1.084 205 F HN -0.096 nan 8.300 nan 0.000 0.578 206 I N 1.181 121.804 120.570 0.089 0.000 2.382 206 I HA 0.226 4.398 4.170 0.003 0.000 0.285 206 I C -1.829 174.306 176.117 0.031 0.000 1.007 206 I CA -2.007 59.335 61.300 0.070 0.000 1.142 206 I CB 1.468 39.490 38.000 0.038 0.000 1.289 206 I HN -0.196 nan 8.210 nan 0.000 0.453 207 P HA -0.216 nan 4.420 nan 0.000 0.216 207 P C 1.486 178.794 177.300 0.013 0.000 1.150 207 P CA 1.139 64.254 63.100 0.024 0.000 0.843 207 P CB 0.313 32.032 31.700 0.033 0.000 0.787 208 A N -0.728 122.104 122.820 0.020 0.000 2.121 208 A HA 0.126 4.448 4.320 0.003 0.000 0.218 208 A C 1.512 179.096 177.584 0.001 0.000 1.154 208 A CA 2.072 54.117 52.037 0.013 0.000 0.679 208 A CB -1.486 17.527 19.000 0.023 0.000 0.795 208 A HN 0.220 nan 8.150 nan 0.000 0.458 209 K N -0.981 119.414 120.400 -0.008 0.000 3.160 209 K HA -0.219 4.103 4.320 0.003 0.000 0.280 209 K C 0.099 176.683 176.600 -0.027 0.000 1.154 209 K CA 2.204 58.474 56.287 -0.028 0.000 0.822 209 K CB -2.862 29.620 32.500 -0.029 0.000 1.239 209 K HN 1.696 nan 8.250 nan 0.000 0.489 210 R N -2.626 117.866 120.500 -0.014 0.000 2.692 210 R HA 0.761 5.103 4.340 0.003 0.000 0.269 210 R C -0.568 175.739 176.300 0.012 0.000 1.030 210 R CA -0.523 55.573 56.100 -0.007 0.000 0.882 210 R CB 1.290 31.591 30.300 0.002 0.000 1.250 210 R HN 0.166 nan 8.270 nan 0.000 0.465 211 V N 1.247 121.173 119.914 0.020 0.000 2.881 211 V HA 0.419 4.541 4.120 0.003 0.000 0.303 211 V C 0.997 177.127 176.094 0.059 0.000 1.070 211 V CA 0.576 62.913 62.300 0.060 0.000 1.074 211 V CB 1.323 33.183 31.823 0.061 0.000 1.012 211 V HN 0.886 nan 8.190 nan 0.000 0.482 212 G N 1.733 110.580 108.800 0.078 0.000 2.502 212 G HA2 0.589 4.551 3.960 0.003 0.000 0.305 212 G HA3 0.589 4.551 3.960 0.003 0.000 0.305 212 G C -0.093 174.837 174.900 0.049 0.000 1.190 212 G CA -0.031 45.104 45.100 0.058 0.000 0.933 212 G HN 0.863 nan 8.290 nan 0.000 0.503 213 T N -1.452 113.125 114.554 0.038 0.000 2.929 213 T HA 0.499 4.851 4.350 0.003 0.000 0.284 213 T C -1.787 172.932 174.700 0.032 0.000 1.014 213 T CA -1.649 60.470 62.100 0.032 0.000 1.051 213 T CB 2.322 71.205 68.868 0.026 0.000 1.028 213 T HN 0.127 nan 8.240 nan 0.000 0.485 214 P HA -0.101 nan 4.420 nan 0.000 0.216 214 P C 1.623 178.941 177.300 0.030 0.000 1.150 214 P CA 1.590 64.706 63.100 0.027 0.000 0.843 214 P CB -0.238 31.476 31.700 0.023 0.000 0.787 215 A N -0.360 122.477 122.820 0.029 0.000 1.972 215 A HA -0.228 4.094 4.320 0.003 0.000 0.219 215 A C 2.155 179.760 177.584 0.035 0.000 1.169 215 A CA 1.606 53.662 52.037 0.031 0.000 0.635 215 A CB -1.129 17.887 19.000 0.025 0.000 0.810 215 A HN 0.183 nan 8.150 nan 0.000 0.446 216 E N -0.418 119.802 120.200 0.033 0.000 2.077 216 E HA -0.127 4.225 4.350 0.003 0.000 0.193 216 E C 1.970 178.596 176.600 0.043 0.000 0.989 216 E CA 1.367 57.788 56.400 0.035 0.000 0.800 216 E CB -0.195 29.525 29.700 0.033 0.000 0.746 216 E HN 0.442 nan 8.360 nan 0.000 0.452 217 V N 1.132 121.072 119.914 0.043 0.000 2.307 217 V HA -0.238 3.884 4.120 0.003 0.000 0.245 217 V C 2.328 178.456 176.094 0.057 0.000 1.045 217 V CA 1.731 64.060 62.300 0.048 0.000 1.024 217 V CB -0.790 31.058 31.823 0.040 0.000 0.651 217 V HN 0.315 nan 8.190 nan 0.000 0.449 218 A N 0.854 123.705 122.820 0.052 0.000 1.940 218 A HA -0.143 4.179 4.320 0.003 0.000 0.219 218 A C 2.410 180.041 177.584 0.077 0.000 1.176 218 A CA 2.026 54.099 52.037 0.059 0.000 0.631 218 A CB -1.280 17.750 19.000 0.051 0.000 0.814 218 A HN 0.553 nan 8.150 nan 0.000 0.446 219 G N -0.603 108.241 108.800 0.073 0.000 2.442 219 G HA2 -0.131 3.831 3.960 0.003 0.000 0.219 219 G HA3 -0.131 3.831 3.960 0.003 0.000 0.219 219 G C 1.468 176.445 174.900 0.128 0.000 1.141 219 G CA 1.340 46.493 45.100 0.088 0.000 0.763 219 G HN 0.365 nan 8.290 nan 0.000 0.554 220 V N 0.547 120.533 119.914 0.120 0.000 2.323 220 V HA -0.139 3.983 4.120 0.003 0.000 0.244 220 V C 3.006 179.218 176.094 0.196 0.000 1.041 220 V CA 1.358 63.761 62.300 0.171 0.000 1.025 220 V CB -0.429 31.469 31.823 0.125 0.000 0.656 220 V HN 0.246 nan 8.190 nan 0.000 0.451 221 V N 0.208 120.196 119.914 0.124 0.000 2.332 221 V HA -0.282 3.840 4.120 0.003 0.000 0.248 221 V C 2.716 178.870 176.094 0.101 0.000 1.055 221 V CA 2.388 64.740 62.300 0.086 0.000 1.038 221 V CB -0.930 30.925 31.823 0.054 0.000 0.651 221 V HN 0.642 nan 8.190 nan 0.000 0.450 222 S N -0.181 115.604 115.700 0.142 0.000 2.370 222 S HA -0.244 4.228 4.470 0.003 0.000 0.226 222 S C 1.940 176.667 174.600 0.211 0.000 1.033 222 S CA 1.996 60.303 58.200 0.179 0.000 1.011 222 S CB -0.485 62.819 63.200 0.173 0.000 0.852 222 S HN 0.603 nan 8.310 nan 0.000 0.457 223 F N 2.098 122.103 119.950 0.092 0.000 2.113 223 F HA 0.108 4.634 4.527 -0.001 0.000 0.297 223 F C 1.785 177.636 175.800 0.085 0.000 1.103 223 F CA 1.426 59.479 58.000 0.089 0.000 1.248 223 F CB -0.560 38.480 39.000 0.068 0.000 0.999 223 F HN 0.197 nan 8.300 nan 0.000 0.475 224 L N 0.066 121.161 121.223 -0.214 0.000 2.265 224 L HA -0.125 4.217 4.340 0.003 0.000 0.215 224 L C 2.537 179.287 176.870 -0.201 0.000 1.117 224 L CA 0.973 55.631 54.840 -0.304 0.000 0.782 224 L CB -0.990 41.021 42.059 -0.079 0.000 0.914 224 L HN 0.317 nan 8.230 nan 0.000 0.441 225 A N -0.666 122.102 122.820 -0.087 0.000 2.178 225 A HA 0.037 4.359 4.320 0.003 0.000 0.211 225 A C 1.502 179.116 177.584 0.050 0.000 1.157 225 A CA 0.531 52.543 52.037 -0.042 0.000 0.780 225 A CB -0.181 18.785 19.000 -0.057 0.000 0.828 225 A HN 0.430 nan 8.150 nan 0.000 0.476 226 S N -0.619 115.107 115.700 0.044 0.000 2.661 226 S HA 0.212 4.684 4.470 0.003 0.000 0.265 226 S C 0.516 175.147 174.600 0.052 0.000 1.225 226 S CA -0.285 57.986 58.200 0.118 0.000 0.986 226 S CB 0.451 63.740 63.200 0.149 0.000 1.008 226 S HN 0.267 nan 8.310 nan 0.000 0.565 227 E N 0.175 120.423 120.200 0.080 0.000 2.511 227 E HA -0.007 4.345 4.350 0.003 0.000 0.196 227 E C 0.267 176.902 176.600 0.058 0.000 1.066 227 E CA 0.328 56.768 56.400 0.066 0.000 0.871 227 E CB -0.223 29.507 29.700 0.050 0.000 0.863 227 E HN 0.581 nan 8.360 nan 0.000 0.520 228 D N -0.118 120.307 120.400 0.042 0.000 2.354 228 D HA 0.050 4.692 4.640 0.003 0.000 0.209 228 D C 1.108 177.405 176.300 -0.006 0.000 1.015 228 D CA 0.235 54.289 54.000 0.092 0.000 0.867 228 D CB 0.523 41.487 40.800 0.273 0.000 0.933 228 D HN 0.066 nan 8.370 nan 0.000 0.520 229 A N 0.512 123.196 122.820 -0.228 0.000 2.423 229 A HA 0.082 4.404 4.320 0.003 0.000 0.246 229 A C 1.968 179.497 177.584 -0.092 0.000 1.278 229 A CA 0.184 52.029 52.037 -0.321 0.000 0.903 229 A CB -0.143 18.425 19.000 -0.720 0.000 0.997 229 A HN 0.106 nan 8.150 nan 0.000 0.510 230 S N -1.320 114.383 115.700 0.005 0.000 2.419 230 S HA -0.177 4.295 4.470 0.003 0.000 0.233 230 S C 1.323 176.002 174.600 0.131 0.000 1.016 230 S CA 1.245 59.476 58.200 0.052 0.000 0.974 230 S CB -0.539 62.714 63.200 0.089 0.000 0.786 230 S HN 0.552 nan 8.310 nan 0.000 0.492 231 Y N 1.453 121.748 120.300 -0.007 0.000 2.524 231 Y HA 0.534 5.089 4.550 0.009 0.000 0.266 231 Y C -0.018 175.891 175.900 0.014 0.000 1.180 231 Y CA -1.825 56.279 58.100 0.007 0.000 1.244 231 Y CB 0.010 38.485 38.460 0.025 0.000 1.125 231 Y HN 0.200 nan 8.280 nan 0.000 0.524 232 I N 0.408 120.985 120.570 0.011 0.000 2.321 232 I HA 0.313 4.485 4.170 0.003 0.000 0.291 232 I C -0.106 175.971 176.117 -0.067 0.000 0.998 232 I CA -0.374 60.910 61.300 -0.027 0.000 1.227 232 I CB 1.255 39.282 38.000 0.043 0.000 1.368 232 I HN -0.144 nan 8.210 nan 0.000 0.466 233 S N 3.772 119.418 115.700 -0.089 0.000 2.566 233 S HA 0.611 5.083 4.470 0.003 0.000 0.273 233 S C 0.278 174.847 174.600 -0.052 0.000 1.157 233 S CA 0.209 58.365 58.200 -0.073 0.000 0.938 233 S CB 1.505 64.644 63.200 -0.102 0.000 1.087 233 S HN 1.061 nan 8.310 nan 0.000 0.474 234 G N 2.039 110.830 108.800 -0.015 0.000 2.148 234 G HA2 -0.061 3.901 3.960 0.003 0.000 0.254 234 G HA3 -0.061 3.901 3.960 0.003 0.000 0.254 234 G C 0.307 175.210 174.900 0.004 0.000 0.981 234 G CA 0.243 45.339 45.100 -0.006 0.000 0.670 234 G HN 1.390 nan 8.290 nan 0.000 0.528 235 A N -0.690 122.140 122.820 0.017 0.000 2.293 235 A HA 0.792 5.114 4.320 0.003 0.000 0.302 235 A C 0.154 177.767 177.584 0.048 0.000 1.119 235 A CA -0.065 51.990 52.037 0.031 0.000 0.823 235 A CB 1.612 20.638 19.000 0.043 0.000 1.097 235 A HN 1.130 nan 8.150 nan 0.000 0.491 236 V N 3.471 123.412 119.914 0.045 0.000 2.350 236 V HA 0.272 4.394 4.120 0.003 0.000 0.285 236 V C -0.342 175.786 176.094 0.056 0.000 1.014 236 V CA -0.054 62.276 62.300 0.051 0.000 0.831 236 V CB 0.860 32.704 31.823 0.035 0.000 1.000 236 V HN 0.685 nan 8.190 nan 0.000 0.433 237 I N 8.192 128.804 120.570 0.070 0.000 2.304 237 I HA 0.346 4.518 4.170 0.003 0.000 0.291 237 I C -2.191 173.961 176.117 0.059 0.000 1.018 237 I CA -1.789 59.554 61.300 0.071 0.000 1.260 237 I CB 1.949 40.009 38.000 0.100 0.000 1.390 237 I HN 0.394 nan 8.210 nan 0.000 0.475 238 P HA 0.177 nan 4.420 nan 0.000 0.286 238 P C -0.532 176.794 177.300 0.043 0.000 1.269 238 P CA -0.304 62.822 63.100 0.042 0.000 0.787 238 P CB 1.684 33.406 31.700 0.037 0.000 0.920 239 V N 3.681 123.622 119.914 0.043 0.000 2.260 239 V HA 0.199 4.321 4.120 0.003 0.000 0.263 239 V C 0.154 176.278 176.094 0.050 0.000 1.036 239 V CA -0.130 62.197 62.300 0.044 0.000 0.874 239 V CB 0.293 32.143 31.823 0.046 0.000 1.116 239 V HN 0.642 nan 8.190 nan 0.000 0.454 240 D N 0.975 121.409 120.400 0.056 0.000 2.602 240 D HA 0.181 4.823 4.640 0.003 0.000 0.265 240 D C 1.327 177.680 176.300 0.087 0.000 1.454 240 D CA 0.266 54.313 54.000 0.079 0.000 0.795 240 D CB 0.328 41.174 40.800 0.076 0.000 1.140 240 D HN 0.552 nan 8.370 nan 0.000 0.486 241 G N 0.325 109.164 108.800 0.064 0.000 2.233 241 G HA2 -0.044 3.918 3.960 0.003 0.000 0.270 241 G HA3 -0.044 3.918 3.960 0.003 0.000 0.270 241 G C 1.258 176.190 174.900 0.053 0.000 1.011 241 G CA 0.855 45.988 45.100 0.054 0.000 0.762 241 G HN 1.514 nan 8.290 nan 0.000 0.511 242 G N -1.506 107.327 108.800 0.055 0.000 2.179 242 G HA2 -0.261 3.701 3.960 0.003 0.000 0.220 242 G HA3 -0.261 3.701 3.960 0.003 0.000 0.220 242 G C 1.128 176.069 174.900 0.069 0.000 0.990 242 G CA 1.186 46.318 45.100 0.053 0.000 0.646 242 G HN 1.093 nan 8.290 nan 0.000 0.517 243 M N 0.946 120.600 119.600 0.090 0.000 2.080 243 M HA 0.014 4.496 4.480 0.003 0.000 0.260 243 M C 2.267 178.618 176.300 0.085 0.000 1.068 243 M CA 2.675 58.044 55.300 0.117 0.000 1.109 243 M CB -0.313 32.388 32.600 0.168 0.000 1.342 243 M HN 0.376 nan 8.290 nan 0.000 0.405 244 G N 0.050 108.887 108.800 0.062 0.000 3.026 244 G HA2 0.103 4.065 3.960 0.003 0.000 0.208 244 G HA3 0.103 4.065 3.960 0.003 0.000 0.208 244 G C 0.698 175.618 174.900 0.032 0.000 1.169 244 G CA -0.357 44.766 45.100 0.038 0.000 0.788 244 G HN 0.339 nan 8.290 nan 0.000 0.533 245 M N 0.000 119.624 119.600 0.040 0.000 2.572 245 M HA 0.000 4.482 4.480 0.003 0.000 0.227 245 M CA 0.000 55.320 55.300 0.034 0.000 0.988 245 M CB 0.000 32.623 32.600 0.038 0.000 1.302 245 M HN 0.000 nan 8.290 nan 0.000 0.411