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 2r6r_1_1 DATA FIRST_RESID 8 DATA SEQUENCE CKIKVIGVGG GGSNAVNRMY EDGIEGVELY AINTDVQHLS TLKVPNKIQI DATA SEQUENCE GEKVTRGLGA GAKPEVGEEA ALEDIDKIKE ILRDTDMVFI SAGLGGGTGT DATA SEQUENCE GAAPVIAKTA KEMGILTVAV ATLPFRFEGP RKMEKALKGL EKLKESSDAY DATA SEQUENCE IVIHNDKIKE LSNRTLTIKD AFKEVDSVLS KAVRGITSIV VTPAVINVDF DATA SEQUENCE ADVRTTLEEG GLSIIGMGEG RGDEKADIAV EKAVTSPLLE GNTIEGARRL DATA SEQUENCE LVTIWTSEDI PYDIVDEVME RIHSKVHPEA EIIFGAVLEP QEQDFIRVAI DATA SEQUENCE VATDFPEEKF QVGEKEVKFK VIK 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 8 C HA 0.000 nan 4.460 nan 0.000 0.325 8 C C 0.000 174.896 174.990 -0.156 0.000 1.270 8 C CA 0.000 58.916 59.018 -0.170 0.000 1.963 8 C CB 0.000 27.553 27.740 -0.312 0.000 2.134 9 K N 3.046 123.325 120.400 -0.201 0.000 2.334 9 K HA 0.610 4.922 4.320 -0.014 0.000 0.265 9 K C -0.692 175.843 176.600 -0.109 0.000 1.039 9 K CA -0.058 56.162 56.287 -0.112 0.000 0.920 9 K CB 0.938 33.390 32.500 -0.080 0.000 1.160 9 K HN 0.738 nan 8.250 nan 0.000 0.451 10 I N 2.516 123.072 120.570 -0.023 0.000 2.441 10 I HA 0.346 4.508 4.170 -0.014 0.000 0.295 10 I C 0.120 176.317 176.117 0.134 0.000 0.994 10 I CA -0.786 60.552 61.300 0.064 0.000 1.144 10 I CB 1.593 39.680 38.000 0.144 0.000 1.314 10 I HN 0.176 nan 8.210 nan 0.000 0.445 11 K N 4.766 125.276 120.400 0.182 0.000 2.318 11 K HA 0.726 5.037 4.320 -0.014 0.000 0.249 11 K C -1.397 175.387 176.600 0.306 0.000 0.942 11 K CA -0.824 55.614 56.287 0.251 0.000 0.808 11 K CB 3.144 35.783 32.500 0.231 0.000 1.189 11 K HN 0.253 nan 8.250 nan 0.000 0.428 12 V N 3.985 124.081 119.914 0.304 0.000 2.448 12 V HA 0.456 4.567 4.120 -0.014 0.000 0.295 12 V C -0.504 175.754 176.094 0.274 0.000 1.025 12 V CA -0.759 61.710 62.300 0.283 0.000 0.859 12 V CB 1.400 33.323 31.823 0.167 0.000 0.988 12 V HN 0.629 nan 8.190 nan 0.000 0.431 13 I N 3.970 124.676 120.570 0.226 0.000 2.410 13 I HA 0.507 4.668 4.170 -0.014 0.000 0.286 13 I C 0.814 177.014 176.117 0.139 0.000 1.009 13 I CA -0.380 61.032 61.300 0.187 0.000 1.111 13 I CB 1.809 39.867 38.000 0.098 0.000 1.262 13 I HN 0.718 nan 8.210 nan 0.000 0.443 14 G N 5.870 114.746 108.800 0.128 0.000 2.355 14 G HA2 0.489 4.441 3.960 -0.014 0.000 0.276 14 G HA3 0.489 4.441 3.960 -0.014 0.000 0.276 14 G C -0.509 174.436 174.900 0.075 0.000 1.198 14 G CA -0.183 44.974 45.100 0.095 0.000 0.876 14 G HN 0.355 nan 8.290 nan 0.000 0.478 15 V N 2.801 122.747 119.914 0.053 0.000 2.378 15 V HA 0.825 4.936 4.120 -0.014 0.000 0.288 15 V C 0.866 176.965 176.094 0.007 0.000 1.016 15 V CA 0.561 62.879 62.300 0.031 0.000 0.840 15 V CB 0.306 32.142 31.823 0.022 0.000 0.994 15 V HN 1.672 nan 8.190 nan 0.000 0.431 16 G N 4.313 113.110 108.800 -0.005 0.000 2.760 16 G HA2 0.061 4.012 3.960 -0.014 0.000 0.246 16 G HA3 0.061 4.012 3.960 -0.014 0.000 0.246 16 G C 0.773 175.611 174.900 -0.104 0.000 1.359 16 G CA 0.050 45.118 45.100 -0.053 0.000 0.861 16 G HN 1.228 nan 8.290 nan 0.000 0.541 17 G N -0.461 108.193 108.800 -0.243 0.000 2.404 17 G HA2 0.274 4.226 3.960 -0.014 0.000 0.215 17 G HA3 0.274 4.226 3.960 -0.014 0.000 0.215 17 G C 1.940 176.706 174.900 -0.224 0.000 1.174 17 G CA 2.051 46.844 45.100 -0.512 0.000 0.780 17 G HN 1.891 nan 8.290 nan 0.000 0.537 18 G N 0.818 109.518 108.800 -0.167 0.000 2.421 18 G HA2 0.060 4.011 3.960 -0.014 0.000 0.216 18 G HA3 0.060 4.011 3.960 -0.014 0.000 0.216 18 G C 1.806 176.699 174.900 -0.011 0.000 1.171 18 G CA 1.398 46.435 45.100 -0.104 0.000 0.775 18 G HN 0.587 nan 8.290 nan 0.000 0.543 19 G N 0.536 109.336 108.800 0.001 0.000 2.418 19 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.217 19 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.217 19 G C 2.141 177.080 174.900 0.066 0.000 1.158 19 G CA 1.470 46.594 45.100 0.041 0.000 0.771 19 G HN 0.418 nan 8.290 nan 0.000 0.545 20 S N 1.071 116.816 115.700 0.076 0.000 2.356 20 S HA -0.136 4.326 4.470 -0.014 0.000 0.223 20 S C 2.363 177.041 174.600 0.129 0.000 1.032 20 S CA 1.232 59.505 58.200 0.122 0.000 1.005 20 S CB -0.299 63.026 63.200 0.208 0.000 0.867 20 S HN 0.379 nan 8.310 nan 0.000 0.449 21 N N 1.871 120.659 118.700 0.146 0.000 2.166 21 N HA -0.007 4.725 4.740 -0.014 0.000 0.186 21 N C 1.735 177.304 175.510 0.098 0.000 1.019 21 N CA 1.263 54.388 53.050 0.125 0.000 0.856 21 N CB -0.625 37.933 38.487 0.118 0.000 0.993 21 N HN 0.420 nan 8.380 nan 0.000 0.426 22 A N 0.435 123.308 122.820 0.088 0.000 1.898 22 A HA -0.052 4.260 4.320 -0.014 0.000 0.216 22 A C 2.452 180.084 177.584 0.079 0.000 1.181 22 A CA 1.214 53.301 52.037 0.084 0.000 0.620 22 A CB -0.680 18.367 19.000 0.079 0.000 0.819 22 A HN 0.105 nan 8.150 nan 0.000 0.442 23 V N 0.685 120.647 119.914 0.080 0.000 2.427 23 V HA -0.230 3.882 4.120 -0.014 0.000 0.248 23 V C 2.376 178.524 176.094 0.089 0.000 1.051 23 V CA 2.153 64.499 62.300 0.077 0.000 1.048 23 V CB -1.134 30.734 31.823 0.076 0.000 0.666 23 V HN 0.692 nan 8.190 nan 0.000 0.456 24 N N 0.532 119.281 118.700 0.082 0.000 2.094 24 N HA -0.247 4.485 4.740 -0.014 0.000 0.191 24 N C 1.897 177.490 175.510 0.138 0.000 1.023 24 N CA 1.722 54.831 53.050 0.098 0.000 0.857 24 N CB -0.220 38.307 38.487 0.065 0.000 1.013 24 N HN 0.308 nan 8.380 nan 0.000 0.426 25 R N 0.236 120.799 120.500 0.104 0.000 2.092 25 R HA 0.094 4.426 4.340 -0.014 0.000 0.231 25 R C 2.038 178.387 176.300 0.082 0.000 1.119 25 R CA 1.402 57.554 56.100 0.087 0.000 0.970 25 R CB -0.404 29.941 30.300 0.075 0.000 0.864 25 R HN 0.338 nan 8.270 nan 0.000 0.440 26 M N -0.949 118.704 119.600 0.088 0.000 2.149 26 M HA -0.178 4.293 4.480 -0.014 0.000 0.261 26 M C 1.828 178.189 176.300 0.102 0.000 1.064 26 M CA 1.797 57.142 55.300 0.076 0.000 1.102 26 M CB -0.515 32.121 32.600 0.061 0.000 1.369 26 M HN 0.165 nan 8.290 nan 0.000 0.408 27 Y N 1.475 121.776 120.300 0.002 0.000 2.145 27 Y HA -0.246 4.299 4.550 -0.009 0.000 0.286 27 Y C 2.075 177.974 175.900 -0.001 0.000 1.145 27 Y CA 1.965 60.062 58.100 -0.006 0.000 1.148 27 Y CB -0.332 38.120 38.460 -0.013 0.000 0.981 27 Y HN 0.248 nan 8.280 nan 0.000 0.507 28 E N -0.414 119.790 120.200 0.006 0.000 2.110 28 E HA -0.212 4.130 4.350 -0.014 0.000 0.193 28 E C 1.501 178.046 176.600 -0.092 0.000 0.988 28 E CA 1.280 57.632 56.400 -0.081 0.000 0.804 28 E CB -0.166 29.544 29.700 0.017 0.000 0.745 28 E HN 0.492 nan 8.360 nan 0.000 0.458 29 D N -0.592 119.784 120.400 -0.039 0.000 2.392 29 D HA -0.016 4.616 4.640 -0.014 0.000 0.228 29 D C 0.920 177.199 176.300 -0.034 0.000 1.003 29 D CA 1.010 54.994 54.000 -0.027 0.000 0.917 29 D CB 0.239 41.042 40.800 0.004 0.000 0.890 29 D HN 0.330 nan 8.370 nan 0.000 0.532 30 G N 1.399 110.147 108.800 -0.086 0.000 2.171 30 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.238 30 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.238 30 G C 0.346 175.228 174.900 -0.030 0.000 1.039 30 G CA -0.103 44.941 45.100 -0.093 0.000 0.759 30 G HN 0.442 nan 8.290 nan 0.000 0.501 31 I N 0.479 121.048 120.570 -0.002 0.000 2.741 31 I HA 0.191 4.353 4.170 -0.014 0.000 0.288 31 I C 0.048 176.177 176.117 0.021 0.000 1.192 31 I CA 0.264 61.581 61.300 0.028 0.000 1.426 31 I CB 0.317 38.341 38.000 0.039 0.000 1.367 31 I HN 0.154 nan 8.210 nan 0.000 0.563 32 E N 5.032 125.244 120.200 0.020 0.000 2.244 32 E HA 0.405 4.746 4.350 -0.014 0.000 0.266 32 E C 0.477 177.089 176.600 0.020 0.000 0.914 32 E CA 0.037 56.447 56.400 0.016 0.000 0.794 32 E CB 1.668 31.372 29.700 0.008 0.000 1.210 32 E HN 0.835 nan 8.360 nan 0.000 0.414 33 G N 0.186 108.998 108.800 0.020 0.000 2.153 33 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.252 33 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.252 33 G C 0.142 175.059 174.900 0.029 0.000 0.994 33 G CA 0.620 45.731 45.100 0.019 0.000 0.698 33 G HN 0.609 nan 8.290 nan 0.000 0.521 34 V N -3.893 116.044 119.914 0.038 0.000 2.962 34 V HA 0.874 4.985 4.120 -0.014 0.000 0.313 34 V C -0.360 175.762 176.094 0.048 0.000 1.099 34 V CA -1.480 60.854 62.300 0.056 0.000 0.971 34 V CB 2.148 34.013 31.823 0.070 0.000 1.028 34 V HN 0.238 nan 8.190 nan 0.000 0.430 35 E N 3.263 123.501 120.200 0.063 0.000 2.197 35 E HA 0.610 4.952 4.350 -0.014 0.000 0.281 35 E C -1.195 175.377 176.600 -0.046 0.000 0.995 35 E CA -0.580 55.812 56.400 -0.013 0.000 0.808 35 E CB 2.126 31.851 29.700 0.042 0.000 1.093 35 E HN 0.630 nan 8.360 nan 0.000 0.394 36 L N 3.512 124.591 121.223 -0.240 0.000 2.317 36 L HA 0.504 4.836 4.340 -0.014 0.000 0.281 36 L C -0.941 175.654 176.870 -0.459 0.000 1.024 36 L CA -0.842 53.892 54.840 -0.175 0.000 0.810 36 L CB 0.556 42.555 42.059 -0.099 0.000 1.240 36 L HN 0.519 nan 8.230 nan 0.000 0.427 37 Y N 0.878 121.181 120.300 0.006 0.000 2.524 37 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 37 Y C -0.072 175.830 175.900 0.004 0.000 1.005 37 Y CA -0.879 57.218 58.100 -0.004 0.000 1.025 37 Y CB 2.287 40.753 38.460 0.010 0.000 1.275 37 Y HN 0.556 nan 8.280 nan 0.000 0.460 38 A N 3.632 126.539 122.820 0.145 0.000 2.330 38 A HA 0.833 5.144 4.320 -0.014 0.000 0.313 38 A C -1.211 176.435 177.584 0.105 0.000 1.124 38 A CA -0.594 51.505 52.037 0.104 0.000 0.774 38 A CB 0.488 19.524 19.000 0.061 0.000 1.198 38 A HN 0.713 nan 8.150 nan 0.000 0.465 39 I N 2.358 122.981 120.570 0.088 0.000 2.406 39 I HA 0.415 4.577 4.170 -0.014 0.000 0.290 39 I C -0.162 175.984 176.117 0.048 0.000 0.999 39 I CA -0.321 61.015 61.300 0.061 0.000 1.124 39 I CB 1.937 39.961 38.000 0.040 0.000 1.289 39 I HN 0.869 nan 8.210 nan 0.000 0.441 40 N N 1.815 120.541 118.700 0.043 0.000 2.591 40 N HA 0.241 4.973 4.740 -0.014 0.000 0.263 40 N C 0.454 175.978 175.510 0.023 0.000 1.308 40 N CA -0.383 52.687 53.050 0.033 0.000 0.837 40 N CB 1.993 40.517 38.487 0.062 0.000 1.548 40 N HN 0.609 nan 8.380 nan 0.000 0.493 41 T N -2.629 111.932 114.554 0.011 0.000 3.081 41 T HA 0.028 4.369 4.350 -0.014 0.000 0.255 41 T C 0.227 174.936 174.700 0.015 0.000 1.113 41 T CA 0.447 62.552 62.100 0.009 0.000 1.082 41 T CB -0.073 68.795 68.868 -0.000 0.000 0.939 41 T HN 0.350 nan 8.240 nan 0.000 0.506 42 D N 1.370 121.784 120.400 0.023 0.000 2.467 42 D HA 0.279 4.910 4.640 -0.014 0.000 0.220 42 D C 1.138 177.476 176.300 0.064 0.000 1.103 42 D CA -0.567 53.456 54.000 0.038 0.000 0.886 42 D CB 1.201 42.020 40.800 0.032 0.000 1.025 42 D HN -0.047 nan 8.370 nan 0.000 0.514 43 V N 3.621 123.561 119.914 0.043 0.000 2.407 43 V HA -0.241 3.870 4.120 -0.014 0.000 0.248 43 V C 2.389 178.506 176.094 0.038 0.000 1.055 43 V CA 1.751 64.073 62.300 0.037 0.000 1.049 43 V CB -0.412 31.424 31.823 0.022 0.000 0.662 43 V HN 0.534 nan 8.190 nan 0.000 0.455 44 Q N -0.155 119.672 119.800 0.045 0.000 2.084 44 Q HA -0.250 4.082 4.340 -0.014 0.000 0.202 44 Q C 2.258 178.285 176.000 0.046 0.000 0.978 44 Q CA 2.103 57.929 55.803 0.038 0.000 0.844 44 Q CB -0.586 28.176 28.738 0.040 0.000 0.898 44 Q HN 0.754 nan 8.270 nan 0.000 0.426 45 H N -0.177 118.891 119.070 -0.004 0.000 2.353 45 H HA -0.103 4.443 4.556 -0.017 0.000 0.300 45 H C 1.909 177.234 175.328 -0.006 0.000 1.090 45 H CA 1.735 57.779 56.048 -0.006 0.000 1.327 45 H CB -0.031 29.726 29.762 -0.008 0.000 1.383 45 H HN 0.336 nan 8.280 nan 0.000 0.508 46 L N 0.738 121.989 121.223 0.046 0.000 2.079 46 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 46 L C 2.962 179.793 176.870 -0.066 0.000 1.081 46 L CA 1.590 56.427 54.840 -0.005 0.000 0.752 46 L CB -0.494 41.582 42.059 0.028 0.000 0.896 46 L HN 0.357 nan 8.230 nan 0.000 0.433 47 S N -1.377 114.291 115.700 -0.053 0.000 2.442 47 S HA -0.176 4.286 4.470 -0.014 0.000 0.236 47 S C 1.906 176.459 174.600 -0.079 0.000 1.007 47 S CA 1.381 59.550 58.200 -0.052 0.000 0.965 47 S CB -0.786 62.397 63.200 -0.029 0.000 0.773 47 S HN 0.600 nan 8.310 nan 0.000 0.504 48 T N -0.366 114.108 114.554 -0.133 0.000 3.113 48 T HA 0.342 4.684 4.350 -0.014 0.000 0.256 48 T C 0.569 175.182 174.700 -0.146 0.000 1.131 48 T CA -0.266 61.745 62.100 -0.147 0.000 1.074 48 T CB -0.558 68.182 68.868 -0.214 0.000 0.944 48 T HN 0.367 nan 8.240 nan 0.000 0.516 49 L N 0.943 122.074 121.223 -0.153 0.000 2.379 49 L HA 0.464 4.796 4.340 -0.014 0.000 0.269 49 L C 1.344 178.154 176.870 -0.100 0.000 1.084 49 L CA -0.850 53.914 54.840 -0.126 0.000 0.802 49 L CB 1.165 43.149 42.059 -0.124 0.000 1.175 49 L HN -0.032 nan 8.230 nan 0.000 0.448 50 K N 0.646 120.994 120.400 -0.086 0.000 2.379 50 K HA 0.132 4.443 4.320 -0.014 0.000 0.194 50 K C 0.017 176.365 176.600 -0.419 0.000 1.031 50 K CA -0.019 56.202 56.287 -0.111 0.000 1.037 50 K CB 0.391 32.952 32.500 0.101 0.000 0.824 50 K HN 0.299 nan 8.250 nan 0.000 0.516 51 V N 3.858 123.540 119.914 -0.387 0.000 2.584 51 V HA -0.064 4.048 4.120 -0.014 0.000 0.303 51 V C -1.422 174.408 176.094 -0.439 0.000 1.035 51 V CA -0.478 61.522 62.300 -0.501 0.000 1.172 51 V CB 0.551 32.237 31.823 -0.228 0.000 0.896 51 V HN 0.097 nan 8.190 nan 0.000 0.486 52 P HA -0.109 nan 4.420 nan 0.000 0.216 52 P C 0.264 177.422 177.300 -0.236 0.000 1.153 52 P CA 1.304 64.204 63.100 -0.333 0.000 0.858 52 P CB 0.121 31.640 31.700 -0.303 0.000 0.789 53 N N 0.418 118.954 118.700 -0.273 0.000 2.511 53 N HA 0.198 4.930 4.740 -0.014 0.000 0.249 53 N C -0.508 174.977 175.510 -0.042 0.000 0.971 53 N CA -0.282 52.664 53.050 -0.174 0.000 0.938 53 N CB 1.299 39.547 38.487 -0.399 0.000 1.131 53 N HN 0.069 nan 8.380 nan 0.000 0.505 54 K N 2.205 122.601 120.400 -0.007 0.000 2.274 54 K HA 0.548 4.860 4.320 -0.014 0.000 0.262 54 K C -0.515 176.116 176.600 0.051 0.000 0.961 54 K CA -0.471 55.828 56.287 0.020 0.000 0.833 54 K CB 1.822 34.315 32.500 -0.011 0.000 1.102 54 K HN 0.352 nan 8.250 nan 0.000 0.436 55 I N 2.777 123.388 120.570 0.069 0.000 2.478 55 I HA 0.202 4.364 4.170 -0.014 0.000 0.287 55 I C -0.235 175.906 176.117 0.041 0.000 1.042 55 I CA -0.613 60.722 61.300 0.059 0.000 1.067 55 I CB 1.597 39.640 38.000 0.071 0.000 1.233 55 I HN 0.689 nan 8.210 nan 0.000 0.431 56 Q N 6.753 126.570 119.800 0.028 0.000 2.293 56 Q HA 0.622 4.953 4.340 -0.014 0.000 0.251 56 Q C -0.902 175.106 176.000 0.014 0.000 0.930 56 Q CA -0.338 55.478 55.803 0.022 0.000 0.893 56 Q CB 1.691 30.439 28.738 0.017 0.000 1.215 56 Q HN 0.731 nan 8.270 nan 0.000 0.425 57 I N -0.735 119.841 120.570 0.011 0.000 2.892 57 I HA 0.749 4.911 4.170 -0.014 0.000 0.306 57 I C 0.449 176.567 176.117 0.003 0.000 1.078 57 I CA -0.502 60.800 61.300 0.004 0.000 1.032 57 I CB 1.965 39.965 38.000 -0.001 0.000 1.229 57 I HN 0.785 nan 8.210 nan 0.000 0.435 58 G N 2.388 111.188 108.800 -0.000 0.000 2.198 58 G HA2 -0.280 3.672 3.960 -0.014 0.000 0.257 58 G HA3 -0.280 3.672 3.960 -0.014 0.000 0.257 58 G C 0.629 175.530 174.900 0.001 0.000 1.042 58 G CA 0.724 45.824 45.100 -0.001 0.000 0.791 58 G HN 1.018 nan 8.290 nan 0.000 0.502 59 E N -0.060 120.142 120.200 0.002 0.000 2.097 59 E HA -0.232 4.110 4.350 -0.014 0.000 0.196 59 E C 2.262 178.863 176.600 0.002 0.000 1.000 59 E CA 1.610 58.011 56.400 0.003 0.000 0.804 59 E CB -0.115 29.587 29.700 0.003 0.000 0.740 59 E HN 0.660 nan 8.360 nan 0.000 0.454 60 K N 0.072 120.472 120.400 0.000 0.000 2.002 60 K HA -0.120 4.192 4.320 -0.014 0.000 0.209 60 K C 2.115 178.715 176.600 -0.000 0.000 1.048 60 K CA 1.434 57.721 56.287 -0.000 0.000 0.930 60 K CB -0.133 32.366 32.500 -0.001 0.000 0.714 60 K HN 0.130 nan 8.250 nan 0.000 0.438 61 V N 0.739 120.652 119.914 -0.001 0.000 2.788 61 V HA -0.092 4.020 4.120 -0.014 0.000 0.251 61 V C 1.874 177.968 176.094 -0.000 0.000 1.068 61 V CA 2.145 64.445 62.300 -0.001 0.000 1.090 61 V CB 0.128 31.949 31.823 -0.003 0.000 0.710 61 V HN 0.732 nan 8.190 nan 0.000 0.467 62 T N -3.731 110.824 114.554 0.001 0.000 2.985 62 T HA 0.149 4.490 4.350 -0.014 0.000 0.254 62 T C 1.032 175.734 174.700 0.004 0.000 1.021 62 T CA 0.058 62.159 62.100 0.002 0.000 0.957 62 T CB 0.014 68.883 68.868 0.002 0.000 1.047 62 T HN 0.447 nan 8.240 nan 0.000 0.511 63 R N 0.873 121.375 120.500 0.004 0.000 3.863 63 R HA -0.195 4.137 4.340 -0.014 0.000 0.313 63 R C 1.333 177.637 176.300 0.007 0.000 1.202 63 R CA 0.794 56.897 56.100 0.005 0.000 0.852 63 R CB -2.795 27.508 30.300 0.004 0.000 1.292 63 R HN 1.203 nan 8.270 nan 0.000 0.519 64 G N -0.287 108.518 108.800 0.008 0.000 2.159 64 G HA2 -0.328 3.624 3.960 -0.014 0.000 0.256 64 G HA3 -0.328 3.624 3.960 -0.014 0.000 0.256 64 G C 0.523 175.431 174.900 0.014 0.000 0.977 64 G CA 0.379 45.486 45.100 0.011 0.000 0.652 64 G HN 0.359 nan 8.290 nan 0.000 0.531 65 L N 0.589 121.818 121.223 0.011 0.000 2.653 65 L HA 0.489 4.820 4.340 -0.014 0.000 0.231 65 L C 1.566 178.441 176.870 0.008 0.000 1.153 65 L CA 0.402 55.248 54.840 0.011 0.000 0.933 65 L CB -0.369 41.695 42.059 0.009 0.000 1.175 65 L HN 1.047 nan 8.230 nan 0.000 0.473 66 G N -0.001 108.802 108.800 0.006 0.000 2.756 66 G HA2 -0.128 3.824 3.960 -0.014 0.000 0.678 66 G HA3 -0.128 3.824 3.960 -0.014 0.000 0.678 66 G C 0.229 175.126 174.900 -0.004 0.000 1.349 66 G CA -0.321 44.778 45.100 -0.002 0.000 0.847 66 G HN 0.151 nan 8.290 nan 0.000 0.548 67 A N -0.242 122.573 122.820 -0.010 0.000 2.308 67 A HA 0.626 4.938 4.320 -0.014 0.000 0.217 67 A C 2.407 179.987 177.584 -0.007 0.000 1.216 67 A CA 1.598 53.630 52.037 -0.008 0.000 0.864 67 A CB -0.636 18.357 19.000 -0.012 0.000 0.902 67 A HN 2.969 nan 8.150 nan 0.000 0.499 68 G N -1.353 107.444 108.800 -0.006 0.000 2.258 68 G HA2 0.056 4.007 3.960 -0.014 0.000 0.274 68 G HA3 0.056 4.007 3.960 -0.014 0.000 0.274 68 G C 1.046 175.945 174.900 -0.001 0.000 1.021 68 G CA 0.993 46.092 45.100 -0.002 0.000 0.798 68 G HN 2.110 nan 8.290 nan 0.000 0.507 69 A N -2.269 120.547 122.820 -0.006 0.000 2.899 69 A HA -0.205 4.106 4.320 -0.014 0.000 0.257 69 A C 0.827 178.410 177.584 -0.002 0.000 1.335 69 A CA 2.419 54.453 52.037 -0.004 0.000 0.924 69 A CB -1.627 17.375 19.000 0.004 0.000 1.105 69 A HN 1.225 nan 8.150 nan 0.000 0.765 70 K N -0.710 119.688 120.400 -0.003 0.000 2.281 70 K HA 0.409 4.721 4.320 -0.014 0.000 0.272 70 K C -2.048 174.548 176.600 -0.006 0.000 1.048 70 K CA -1.885 54.400 56.287 -0.003 0.000 0.898 70 K CB 1.289 33.788 32.500 -0.002 0.000 1.128 70 K HN 0.064 nan 8.250 nan 0.000 0.460 71 P HA -0.221 nan 4.420 nan 0.000 0.218 71 P C 1.000 178.293 177.300 -0.012 0.000 1.148 71 P CA 1.072 64.166 63.100 -0.010 0.000 0.822 71 P CB 0.377 32.071 31.700 -0.010 0.000 0.784 72 E N -0.290 119.904 120.200 -0.009 0.000 2.150 72 E HA -0.122 4.219 4.350 -0.014 0.000 0.193 72 E C 1.743 178.337 176.600 -0.010 0.000 0.985 72 E CA 1.052 57.446 56.400 -0.010 0.000 0.814 72 E CB -1.112 28.583 29.700 -0.008 0.000 0.752 72 E HN -0.036 nan 8.360 nan 0.000 0.466 73 V N 0.049 119.958 119.914 -0.008 0.000 2.358 73 V HA -0.119 3.992 4.120 -0.014 0.000 0.246 73 V C 2.308 178.396 176.094 -0.009 0.000 1.047 73 V CA 1.774 64.069 62.300 -0.008 0.000 1.035 73 V CB -1.051 30.768 31.823 -0.006 0.000 0.658 73 V HN 0.481 nan 8.190 nan 0.000 0.452 74 G N -0.510 108.283 108.800 -0.011 0.000 2.440 74 G HA2 -0.315 3.636 3.960 -0.014 0.000 0.218 74 G HA3 -0.315 3.636 3.960 -0.014 0.000 0.218 74 G C 1.522 176.414 174.900 -0.014 0.000 1.154 74 G CA 1.063 46.155 45.100 -0.013 0.000 0.767 74 G HN 0.586 nan 8.290 nan 0.000 0.552 75 E N 0.434 120.625 120.200 -0.016 0.000 2.051 75 E HA -0.153 4.188 4.350 -0.014 0.000 0.192 75 E C 2.317 178.908 176.600 -0.016 0.000 0.991 75 E CA 1.282 57.670 56.400 -0.019 0.000 0.799 75 E CB -0.152 29.536 29.700 -0.020 0.000 0.748 75 E HN 0.599 nan 8.360 nan 0.000 0.449 76 E N 0.147 120.339 120.200 -0.013 0.000 2.110 76 E HA -0.191 4.150 4.350 -0.014 0.000 0.193 76 E C 2.027 178.620 176.600 -0.011 0.000 0.988 76 E CA 0.874 57.267 56.400 -0.011 0.000 0.804 76 E CB -0.146 29.549 29.700 -0.009 0.000 0.745 76 E HN 0.375 nan 8.360 nan 0.000 0.458 77 A N 1.505 124.319 122.820 -0.010 0.000 1.883 77 A HA -0.169 4.143 4.320 -0.014 0.000 0.217 77 A C 2.395 179.973 177.584 -0.010 0.000 1.186 77 A CA 1.866 53.898 52.037 -0.008 0.000 0.624 77 A CB -0.711 18.285 19.000 -0.007 0.000 0.822 77 A HN 0.306 nan 8.150 nan 0.000 0.444 78 A N -0.588 122.224 122.820 -0.013 0.000 1.930 78 A HA 0.058 4.369 4.320 -0.014 0.000 0.217 78 A C 2.168 179.742 177.584 -0.017 0.000 1.175 78 A CA 1.357 53.384 52.037 -0.016 0.000 0.627 78 A CB -0.524 18.465 19.000 -0.019 0.000 0.815 78 A HN 0.464 nan 8.150 nan 0.000 0.443 79 L N -0.983 120.230 121.223 -0.017 0.000 2.056 79 L HA -0.155 4.176 4.340 -0.014 0.000 0.207 79 L C 2.635 179.497 176.870 -0.014 0.000 1.078 79 L CA 1.581 56.411 54.840 -0.017 0.000 0.749 79 L CB -0.403 41.646 42.059 -0.016 0.000 0.901 79 L HN 0.364 nan 8.230 nan 0.000 0.433 80 E N 0.274 120.466 120.200 -0.012 0.000 2.110 80 E HA -0.193 4.148 4.350 -0.014 0.000 0.193 80 E C 0.953 177.546 176.600 -0.010 0.000 0.988 80 E CA 1.175 57.569 56.400 -0.010 0.000 0.804 80 E CB 0.022 29.717 29.700 -0.008 0.000 0.745 80 E HN 0.312 nan 8.360 nan 0.000 0.458 81 D N -0.397 119.996 120.400 -0.012 0.000 2.525 81 D HA 0.083 4.714 4.640 -0.014 0.000 0.229 81 D C 1.328 177.617 176.300 -0.017 0.000 1.202 81 D CA -0.142 53.850 54.000 -0.012 0.000 0.828 81 D CB 0.014 40.809 40.800 -0.009 0.000 1.008 81 D HN 0.258 nan 8.370 nan 0.000 0.493 82 I N 1.484 122.043 120.570 -0.019 0.000 2.423 82 I HA -0.276 3.885 4.170 -0.014 0.000 0.254 82 I C 1.904 178.006 176.117 -0.026 0.000 1.151 82 I CA 1.313 62.599 61.300 -0.023 0.000 1.421 82 I CB 0.274 38.261 38.000 -0.022 0.000 1.079 82 I HN -0.018 nan 8.210 nan 0.000 0.431 83 D N 0.915 121.302 120.400 -0.021 0.000 2.117 83 D HA -0.275 4.357 4.640 -0.014 0.000 0.197 83 D C 1.814 178.099 176.300 -0.025 0.000 0.987 83 D CA 1.434 55.422 54.000 -0.021 0.000 0.829 83 D CB -0.547 40.244 40.800 -0.015 0.000 0.961 83 D HN 0.375 nan 8.370 nan 0.000 0.460 84 K N 0.166 120.552 120.400 -0.024 0.000 2.057 84 K HA -0.031 4.281 4.320 -0.014 0.000 0.207 84 K C 2.528 179.099 176.600 -0.049 0.000 1.049 84 K CA 0.907 57.178 56.287 -0.027 0.000 0.931 84 K CB -0.051 32.438 32.500 -0.018 0.000 0.714 84 K HN 0.223 nan 8.250 nan 0.000 0.440 85 I N 1.449 121.988 120.570 -0.051 0.000 2.202 85 I HA -0.266 3.896 4.170 -0.014 0.000 0.242 85 I C 2.176 178.244 176.117 -0.082 0.000 1.091 85 I CA 1.331 62.587 61.300 -0.073 0.000 1.368 85 I CB -0.138 37.828 38.000 -0.056 0.000 1.058 85 I HN 0.090 nan 8.210 nan 0.000 0.410 86 K N 0.272 120.637 120.400 -0.058 0.000 2.063 86 K HA -0.265 4.047 4.320 -0.014 0.000 0.208 86 K C 2.067 178.632 176.600 -0.058 0.000 1.048 86 K CA 1.655 57.910 56.287 -0.053 0.000 0.928 86 K CB -0.202 32.276 32.500 -0.036 0.000 0.713 86 K HN 0.138 nan 8.250 nan 0.000 0.442 87 E N 1.687 121.856 120.200 -0.053 0.000 2.058 87 E HA -0.209 4.132 4.350 -0.014 0.000 0.194 87 E C 1.789 178.346 176.600 -0.071 0.000 0.997 87 E CA 1.561 57.934 56.400 -0.046 0.000 0.801 87 E CB -0.236 29.447 29.700 -0.030 0.000 0.746 87 E HN 0.392 nan 8.360 nan 0.000 0.450 88 I N -1.597 118.897 120.570 -0.128 0.000 2.614 88 I HA -0.069 4.093 4.170 -0.014 0.000 0.258 88 I C 1.887 177.861 176.117 -0.239 0.000 1.189 88 I CA 1.248 62.402 61.300 -0.243 0.000 1.462 88 I CB -0.311 37.388 38.000 -0.502 0.000 1.092 88 I HN 0.058 nan 8.210 nan 0.000 0.442 89 L N 1.345 122.470 121.223 -0.163 0.000 2.492 89 L HA 0.135 4.467 4.340 -0.014 0.000 0.223 89 L C 1.509 178.339 176.870 -0.067 0.000 1.132 89 L CA -0.099 54.672 54.840 -0.116 0.000 0.850 89 L CB -0.533 41.470 42.059 -0.092 0.000 0.966 89 L HN 0.361 nan 8.230 nan 0.000 0.454 90 R N 0.684 121.152 120.500 -0.054 0.000 2.640 90 R HA -0.084 4.248 4.340 -0.014 0.000 0.270 90 R C -0.565 175.721 176.300 -0.023 0.000 1.024 90 R CA 0.081 56.162 56.100 -0.032 0.000 1.085 90 R CB 0.021 30.308 30.300 -0.023 0.000 0.963 90 R HN 0.127 nan 8.270 nan 0.000 0.426 91 D N 0.908 121.296 120.400 -0.021 0.000 2.718 91 D HA -0.117 4.515 4.640 -0.014 0.000 0.242 91 D C -1.091 175.192 176.300 -0.028 0.000 1.123 91 D CA 1.496 55.484 54.000 -0.020 0.000 0.690 91 D CB -1.035 39.759 40.800 -0.009 0.000 1.059 91 D HN 0.740 nan 8.370 nan 0.000 0.429 92 T N 0.040 114.570 114.554 -0.039 0.000 2.921 92 T HA 0.235 4.577 4.350 -0.014 0.000 0.297 92 T C 0.785 175.436 174.700 -0.081 0.000 1.013 92 T CA -0.771 61.297 62.100 -0.053 0.000 0.990 92 T CB 2.278 71.124 68.868 -0.037 0.000 1.023 92 T HN -0.176 nan 8.240 nan 0.000 0.447 93 D N 1.810 122.110 120.400 -0.166 0.000 2.201 93 D HA 0.119 4.751 4.640 -0.014 0.000 0.209 93 D C 0.513 176.725 176.300 -0.146 0.000 0.961 93 D CA 0.735 54.572 54.000 -0.272 0.000 0.861 93 D CB 0.588 40.928 40.800 -0.766 0.000 0.997 93 D HN 0.381 nan 8.370 nan 0.000 0.486 94 M N 0.820 120.337 119.600 -0.139 0.000 2.433 94 M HA 0.361 4.832 4.480 -0.014 0.000 0.290 94 M C -2.218 174.063 176.300 -0.032 0.000 1.173 94 M CA -0.577 54.708 55.300 -0.026 0.000 0.905 94 M CB 3.179 35.817 32.600 0.062 0.000 1.692 94 M HN -0.285 nan 8.290 nan 0.000 0.462 95 V N 4.624 124.487 119.914 -0.085 0.000 2.709 95 V HA 0.635 4.747 4.120 -0.014 0.000 0.308 95 V C -1.750 174.254 176.094 -0.150 0.000 1.062 95 V CA -0.425 61.863 62.300 -0.020 0.000 0.901 95 V CB 2.163 33.986 31.823 -0.000 0.000 1.003 95 V HN 0.812 nan 8.190 nan 0.000 0.425 96 F N 6.364 126.357 119.950 0.072 0.000 2.415 96 F HA 0.601 5.116 4.527 -0.021 0.000 0.348 96 F C 0.332 176.171 175.800 0.066 0.000 1.119 96 F CA -0.459 57.585 58.000 0.074 0.000 1.069 96 F CB 1.461 40.511 39.000 0.084 0.000 1.124 96 F HN 0.247 nan 8.300 nan 0.000 0.472 97 I N 2.744 123.433 120.570 0.198 0.000 2.371 97 I HA 0.177 4.338 4.170 -0.014 0.000 0.282 97 I C -0.131 176.068 176.117 0.137 0.000 1.031 97 I CA -0.327 61.051 61.300 0.130 0.000 1.180 97 I CB 1.207 39.246 38.000 0.065 0.000 1.336 97 I HN 0.475 nan 8.210 nan 0.000 0.467 98 S N 5.655 121.437 115.700 0.135 0.000 2.438 98 S HA 0.826 5.287 4.470 -0.014 0.000 0.293 98 S C -0.372 174.274 174.600 0.076 0.000 1.141 98 S CA -0.323 57.946 58.200 0.114 0.000 1.080 98 S CB 0.640 63.907 63.200 0.112 0.000 0.978 98 S HN 0.679 nan 8.310 nan 0.000 0.479 99 A N 3.619 126.476 122.820 0.062 0.000 2.486 99 A HA 0.755 5.067 4.320 -0.014 0.000 0.300 99 A C -0.010 177.591 177.584 0.029 0.000 1.048 99 A CA -0.542 51.516 52.037 0.036 0.000 0.696 99 A CB 1.358 20.372 19.000 0.025 0.000 1.278 99 A HN 1.034 nan 8.150 nan 0.000 0.405 100 G N 1.583 110.390 108.800 0.012 0.000 2.393 100 G HA2 0.519 4.470 3.960 -0.014 0.000 0.311 100 G HA3 0.519 4.470 3.960 -0.014 0.000 0.311 100 G C -0.131 174.772 174.900 0.005 0.000 1.067 100 G CA -0.317 44.788 45.100 0.010 0.000 1.000 100 G HN 0.669 nan 8.290 nan 0.000 0.422 101 L N 1.878 123.109 121.223 0.014 0.000 2.439 101 L HA 0.476 4.808 4.340 -0.014 0.000 0.269 101 L C 1.464 178.344 176.870 0.016 0.000 1.179 101 L CA 0.797 55.645 54.840 0.013 0.000 0.828 101 L CB 1.165 43.236 42.059 0.021 0.000 1.106 101 L HN 0.784 nan 8.230 nan 0.000 0.467 102 G N 1.484 110.292 108.800 0.014 0.000 2.255 102 G HA2 -0.141 3.810 3.960 -0.014 0.000 0.196 102 G HA3 -0.141 3.810 3.960 -0.014 0.000 0.196 102 G C 0.294 175.201 174.900 0.012 0.000 0.998 102 G CA -0.288 44.823 45.100 0.019 0.000 0.656 102 G HN 0.998 nan 8.290 nan 0.000 0.490 103 G N -0.685 108.115 108.800 -0.001 0.000 2.736 103 G HA2 0.621 4.572 3.960 -0.014 0.000 0.229 103 G HA3 0.621 4.572 3.960 -0.014 0.000 0.229 103 G C 1.127 176.020 174.900 -0.012 0.000 1.380 103 G CA 0.476 45.569 45.100 -0.011 0.000 1.040 103 G HN 1.079 nan 8.290 nan 0.000 0.568 104 G N -1.609 107.180 108.800 -0.018 0.000 2.570 104 G HA2 0.116 4.068 3.960 -0.014 0.000 0.209 104 G HA3 0.116 4.068 3.960 -0.014 0.000 0.209 104 G C 1.605 176.494 174.900 -0.018 0.000 1.168 104 G CA 1.489 46.580 45.100 -0.015 0.000 0.831 104 G HN 0.536 nan 8.290 nan 0.000 0.564 105 T N 1.122 115.661 114.554 -0.025 0.000 2.732 105 T HA 0.032 4.373 4.350 -0.014 0.000 0.261 105 T C 2.480 177.168 174.700 -0.020 0.000 1.040 105 T CA 1.431 63.518 62.100 -0.023 0.000 1.145 105 T CB -0.618 68.233 68.868 -0.028 0.000 0.866 105 T HN 0.292 nan 8.240 nan 0.000 0.427 106 G N 1.492 110.279 108.800 -0.023 0.000 2.459 106 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.217 106 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.217 106 G C 1.739 176.631 174.900 -0.014 0.000 1.183 106 G CA 1.589 46.680 45.100 -0.014 0.000 0.776 106 G HN 0.465 nan 8.290 nan 0.000 0.552 107 T N 0.818 115.364 114.554 -0.014 0.000 2.720 107 T HA -0.058 4.284 4.350 -0.014 0.000 0.268 107 T C 2.417 177.104 174.700 -0.022 0.000 1.037 107 T CA 1.639 63.730 62.100 -0.015 0.000 1.144 107 T CB -0.494 68.369 68.868 -0.010 0.000 0.864 107 T HN 0.375 nan 8.240 nan 0.000 0.444 108 G N 0.453 109.241 108.800 -0.020 0.000 2.411 108 G HA2 0.209 4.160 3.960 -0.014 0.000 0.213 108 G HA3 0.209 4.160 3.960 -0.014 0.000 0.213 108 G C 1.715 176.600 174.900 -0.024 0.000 1.166 108 G CA 0.642 45.729 45.100 -0.022 0.000 0.802 108 G HN 0.569 nan 8.290 nan 0.000 0.533 109 A N 0.829 123.637 122.820 -0.020 0.000 2.030 109 A HA 0.566 4.877 4.320 -0.014 0.000 0.215 109 A C 2.679 180.251 177.584 -0.021 0.000 1.164 109 A CA 1.502 53.528 52.037 -0.019 0.000 0.697 109 A CB -0.469 18.523 19.000 -0.014 0.000 0.827 109 A HN 0.595 nan 8.150 nan 0.000 0.457 110 A N 0.949 123.758 122.820 -0.019 0.000 1.883 110 A HA -0.074 4.238 4.320 -0.014 0.000 0.217 110 A C 0.164 177.730 177.584 -0.030 0.000 1.186 110 A CA 2.006 54.033 52.037 -0.016 0.000 0.624 110 A CB -1.669 17.326 19.000 -0.009 0.000 0.822 110 A HN 0.440 nan 8.150 nan 0.000 0.444 111 P HA -0.098 nan 4.420 nan 0.000 0.216 111 P C 1.602 178.872 177.300 -0.049 0.000 1.150 111 P CA 1.307 64.370 63.100 -0.061 0.000 0.837 111 P CB -0.140 31.515 31.700 -0.075 0.000 0.786 112 V N -0.417 119.473 119.914 -0.040 0.000 2.307 112 V HA -0.221 3.891 4.120 -0.014 0.000 0.245 112 V C 2.365 178.439 176.094 -0.033 0.000 1.045 112 V CA 1.627 63.906 62.300 -0.035 0.000 1.024 112 V CB -1.077 30.728 31.823 -0.030 0.000 0.651 112 V HN 0.039 nan 8.190 nan 0.000 0.449 113 I N 0.546 121.097 120.570 -0.031 0.000 2.179 113 I HA -0.222 3.939 4.170 -0.014 0.000 0.242 113 I C 2.713 178.811 176.117 -0.031 0.000 1.088 113 I CA 1.497 62.778 61.300 -0.032 0.000 1.357 113 I CB -0.661 37.324 38.000 -0.025 0.000 1.051 113 I HN 0.276 nan 8.210 nan 0.000 0.409 114 A N 0.784 123.587 122.820 -0.028 0.000 1.883 114 A HA -0.282 4.030 4.320 -0.014 0.000 0.217 114 A C 2.419 179.983 177.584 -0.032 0.000 1.186 114 A CA 2.060 54.081 52.037 -0.028 0.000 0.624 114 A CB -0.595 18.387 19.000 -0.030 0.000 0.822 114 A HN 0.366 nan 8.150 nan 0.000 0.444 115 K N -0.941 119.437 120.400 -0.037 0.000 2.057 115 K HA -0.140 4.172 4.320 -0.014 0.000 0.207 115 K C 2.043 178.625 176.600 -0.030 0.000 1.049 115 K CA 1.838 58.104 56.287 -0.035 0.000 0.931 115 K CB -0.375 32.102 32.500 -0.038 0.000 0.714 115 K HN 0.468 nan 8.250 nan 0.000 0.440 116 T N 0.933 115.468 114.554 -0.032 0.000 2.652 116 T HA -0.180 4.162 4.350 -0.014 0.000 0.267 116 T C 1.899 176.581 174.700 -0.031 0.000 1.039 116 T CA 1.586 63.667 62.100 -0.032 0.000 1.153 116 T CB -0.369 68.478 68.868 -0.036 0.000 0.863 116 T HN 0.430 nan 8.240 nan 0.000 0.428 117 A N 1.330 124.131 122.820 -0.033 0.000 1.877 117 A HA -0.100 4.212 4.320 -0.014 0.000 0.216 117 A C 2.250 179.820 177.584 -0.023 0.000 1.186 117 A CA 1.888 53.906 52.037 -0.032 0.000 0.620 117 A CB -0.535 18.445 19.000 -0.034 0.000 0.822 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 K N -0.484 119.903 120.400 -0.021 0.000 2.097 118 K HA -0.133 4.179 4.320 -0.014 0.000 0.205 118 K C 1.731 178.324 176.600 -0.013 0.000 1.050 118 K CA 1.323 57.601 56.287 -0.015 0.000 0.938 118 K CB -0.087 32.404 32.500 -0.016 0.000 0.718 118 K HN 0.433 nan 8.250 nan 0.000 0.442 119 E N 0.087 120.277 120.200 -0.016 0.000 2.338 119 E HA -0.149 4.193 4.350 -0.014 0.000 0.197 119 E C 1.464 178.057 176.600 -0.012 0.000 1.007 119 E CA 0.917 57.309 56.400 -0.014 0.000 0.849 119 E CB 0.034 29.724 29.700 -0.017 0.000 0.774 119 E HN 0.461 nan 8.360 nan 0.000 0.506 120 M N -0.828 118.764 119.600 -0.014 0.000 2.563 120 M HA 0.117 4.589 4.480 -0.014 0.000 0.231 120 M C 1.088 177.385 176.300 -0.005 0.000 1.136 120 M CA 0.476 55.769 55.300 -0.012 0.000 1.026 120 M CB 0.611 33.200 32.600 -0.019 0.000 1.597 120 M HN 0.143 nan 8.290 nan 0.000 0.495 121 G N 1.620 110.419 108.800 -0.001 0.000 2.162 121 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.260 121 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.260 121 G C 0.135 175.049 174.900 0.024 0.000 0.976 121 G CA -0.208 44.898 45.100 0.010 0.000 0.655 121 G HN 0.481 nan 8.290 nan 0.000 0.533 122 I N 0.630 121.208 120.570 0.013 0.000 2.588 122 I HA 0.231 4.392 4.170 -0.014 0.000 0.283 122 I C 1.027 177.163 176.117 0.031 0.000 1.119 122 I CA -0.835 60.478 61.300 0.022 0.000 1.419 122 I CB 0.851 38.846 38.000 -0.008 0.000 1.394 122 I HN 0.119 nan 8.210 nan 0.000 0.562 123 L N 7.026 128.298 121.223 0.082 0.000 2.500 123 L HA 0.124 4.455 4.340 -0.014 0.000 0.272 123 L C -0.061 176.787 176.870 -0.037 0.000 1.149 123 L CA 0.966 55.834 54.840 0.048 0.000 0.897 123 L CB 0.078 42.217 42.059 0.133 0.000 1.178 123 L HN 0.542 nan 8.230 nan 0.000 0.473 124 T N 5.326 119.848 114.554 -0.052 0.000 2.821 124 T HA 0.451 4.792 4.350 -0.014 0.000 0.307 124 T C -0.474 174.177 174.700 -0.081 0.000 1.034 124 T CA -0.365 61.694 62.100 -0.070 0.000 0.953 124 T CB 0.759 69.607 68.868 -0.032 0.000 0.968 124 T HN 0.306 nan 8.240 nan 0.000 0.462 125 V N 3.295 123.109 119.914 -0.166 0.000 2.313 125 V HA 0.648 4.760 4.120 -0.014 0.000 0.278 125 V C 0.517 176.609 176.094 -0.002 0.000 1.017 125 V CA -1.066 61.153 62.300 -0.135 0.000 0.823 125 V CB 0.942 32.553 31.823 -0.354 0.000 1.010 125 V HN 1.018 nan 8.190 nan 0.000 0.443 126 A N 4.878 127.746 122.820 0.080 0.000 2.388 126 A HA 0.706 5.018 4.320 -0.014 0.000 0.257 126 A C -0.273 177.410 177.584 0.165 0.000 1.095 126 A CA -0.285 51.825 52.037 0.121 0.000 0.791 126 A CB 0.811 19.880 19.000 0.115 0.000 1.029 126 A HN 0.731 nan 8.150 nan 0.000 0.489 127 V N 1.960 121.976 119.914 0.169 0.000 2.357 127 V HA 0.589 4.700 4.120 -0.014 0.000 0.281 127 V C 0.229 176.389 176.094 0.110 0.000 1.015 127 V CA -0.071 62.324 62.300 0.159 0.000 0.827 127 V CB 0.740 32.681 31.823 0.197 0.000 1.018 127 V HN 1.161 nan 8.190 nan 0.000 0.432 128 A N 3.318 126.192 122.820 0.090 0.000 2.331 128 A HA 0.874 5.186 4.320 -0.014 0.000 0.320 128 A C 0.217 177.823 177.584 0.036 0.000 1.138 128 A CA -0.465 51.610 52.037 0.063 0.000 0.790 128 A CB 1.387 20.428 19.000 0.068 0.000 1.206 128 A HN 0.802 nan 8.150 nan 0.000 0.470 129 T N 0.654 115.224 114.554 0.027 0.000 2.907 129 T HA 0.695 5.037 4.350 -0.014 0.000 0.284 129 T C -0.225 174.476 174.700 0.003 0.000 1.004 129 T CA -0.581 61.522 62.100 0.005 0.000 1.063 129 T CB 0.575 69.443 68.868 -0.000 0.000 0.992 129 T HN 0.435 nan 8.240 nan 0.000 0.483 130 L N 3.507 124.728 121.223 -0.003 0.000 2.322 130 L HA 0.501 4.832 4.340 -0.014 0.000 0.279 130 L C -2.013 174.869 176.870 0.019 0.000 1.036 130 L CA -2.695 52.149 54.840 0.006 0.000 0.807 130 L CB 1.611 43.635 42.059 -0.058 0.000 1.226 130 L HN 0.495 nan 8.230 nan 0.000 0.433 131 P HA 0.040 nan 4.420 nan 0.000 0.272 131 P C -0.542 176.713 177.300 -0.075 0.000 1.230 131 P CA -0.234 62.845 63.100 -0.035 0.000 0.788 131 P CB 0.413 32.124 31.700 0.018 0.000 0.949 132 F N 0.599 120.411 119.950 -0.230 0.000 2.589 132 F HA 0.077 4.596 4.527 -0.014 0.000 0.352 132 F C 2.513 178.140 175.800 -0.289 0.000 1.168 132 F CA 0.367 58.127 58.000 -0.400 0.000 1.353 132 F CB -0.070 38.329 39.000 -1.002 0.000 1.116 132 F HN 0.361 nan 8.300 nan 0.000 0.608 133 R N 1.386 121.937 120.500 0.084 0.000 2.127 133 R HA -0.209 4.122 4.340 -0.014 0.000 0.238 133 R C 2.092 178.447 176.300 0.091 0.000 1.134 133 R CA 1.779 57.934 56.100 0.092 0.000 0.975 133 R CB -0.448 29.922 30.300 0.117 0.000 0.865 133 R HN 0.710 nan 8.270 nan 0.000 0.447 134 F N 0.174 120.197 119.950 0.121 0.000 2.546 134 F HA 0.017 4.536 4.527 -0.014 0.000 0.298 134 F C 0.942 176.800 175.800 0.096 0.000 1.120 134 F CA 0.701 58.737 58.000 0.060 0.000 1.456 134 F CB -0.296 38.684 39.000 -0.033 0.000 1.088 134 F HN -0.033 nan 8.300 nan 0.000 0.572 135 E N 0.814 120.976 120.200 -0.064 0.000 2.478 135 E HA 0.317 4.659 4.350 -0.014 0.000 0.194 135 E C 1.145 177.798 176.600 0.088 0.000 1.045 135 E CA 0.329 56.758 56.400 0.048 0.000 0.868 135 E CB -0.106 29.567 29.700 -0.044 0.000 0.885 135 E HN 0.547 nan 8.360 nan 0.000 0.505 136 G N 2.006 110.855 108.800 0.082 0.000 2.699 136 G HA2 -0.178 3.773 3.960 -0.014 0.000 0.686 136 G HA3 -0.178 3.773 3.960 -0.014 0.000 0.686 136 G C -2.099 172.835 174.900 0.056 0.000 1.301 136 G CA -0.447 44.699 45.100 0.076 0.000 0.816 136 G HN -0.084 nan 8.290 nan 0.000 0.595 137 P HA -0.071 nan 4.420 nan 0.000 0.219 137 P C 1.679 178.999 177.300 0.033 0.000 1.150 137 P CA 1.020 64.143 63.100 0.038 0.000 0.814 137 P CB 0.079 31.799 31.700 0.033 0.000 0.787 138 R N 0.507 121.028 120.500 0.035 0.000 2.073 138 R HA -0.005 4.326 4.340 -0.014 0.000 0.229 138 R C 2.396 178.715 176.300 0.031 0.000 1.120 138 R CA 1.073 57.192 56.100 0.031 0.000 0.967 138 R CB -0.382 29.936 30.300 0.031 0.000 0.862 138 R HN 0.304 nan 8.270 nan 0.000 0.436 139 K N 0.353 120.775 120.400 0.038 0.000 2.057 139 K HA -0.145 4.167 4.320 -0.014 0.000 0.207 139 K C 2.075 178.695 176.600 0.033 0.000 1.049 139 K CA 1.378 57.687 56.287 0.037 0.000 0.931 139 K CB -0.175 32.352 32.500 0.046 0.000 0.714 139 K HN 0.002 nan 8.250 nan 0.000 0.440 140 M N 1.675 121.294 119.600 0.033 0.000 2.117 140 M HA -0.160 4.311 4.480 -0.014 0.000 0.262 140 M C 2.018 178.336 176.300 0.030 0.000 1.065 140 M CA 1.664 56.980 55.300 0.027 0.000 1.114 140 M CB -0.211 32.402 32.600 0.022 0.000 1.361 140 M HN 0.012 nan 8.290 nan 0.000 0.408 141 E N 0.513 120.729 120.200 0.027 0.000 2.038 141 E HA -0.247 4.095 4.350 -0.014 0.000 0.195 141 E C 1.957 178.577 176.600 0.034 0.000 1.000 141 E CA 1.719 58.135 56.400 0.027 0.000 0.803 141 E CB -0.203 29.510 29.700 0.021 0.000 0.750 141 E HN 0.598 nan 8.360 nan 0.000 0.448 142 K N -0.004 120.413 120.400 0.029 0.000 2.063 142 K HA -0.124 4.188 4.320 -0.014 0.000 0.208 142 K C 2.214 178.832 176.600 0.030 0.000 1.048 142 K CA 1.201 57.503 56.287 0.025 0.000 0.928 142 K CB -0.203 32.309 32.500 0.019 0.000 0.713 142 K HN 0.105 nan 8.250 nan 0.000 0.442 143 A N 1.519 124.361 122.820 0.037 0.000 1.883 143 A HA -0.151 4.160 4.320 -0.014 0.000 0.217 143 A C 2.141 179.771 177.584 0.077 0.000 1.186 143 A CA 1.346 53.410 52.037 0.045 0.000 0.624 143 A CB -0.645 18.381 19.000 0.042 0.000 0.822 143 A HN 0.160 nan 8.150 nan 0.000 0.444 144 L N -0.911 120.375 121.223 0.106 0.000 2.072 144 L HA -0.154 4.178 4.340 -0.014 0.000 0.205 144 L C 2.631 179.608 176.870 0.178 0.000 1.079 144 L CA 1.756 56.713 54.840 0.194 0.000 0.752 144 L CB -0.440 41.713 42.059 0.157 0.000 0.906 144 L HN 0.471 nan 8.230 nan 0.000 0.436 145 K N 0.448 120.905 120.400 0.094 0.000 2.032 145 K HA -0.165 4.146 4.320 -0.014 0.000 0.209 145 K C 2.043 178.642 176.600 -0.002 0.000 1.048 145 K CA 1.577 57.894 56.287 0.051 0.000 0.927 145 K CB -0.325 32.193 32.500 0.029 0.000 0.712 145 K HN 0.314 nan 8.250 nan 0.000 0.441 146 G N 1.378 110.176 108.800 -0.004 0.000 2.422 146 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.218 146 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.218 146 G C 1.384 176.231 174.900 -0.088 0.000 1.146 146 G CA 0.681 45.757 45.100 -0.040 0.000 0.769 146 G HN 0.293 nan 8.290 nan 0.000 0.547 147 L N 0.843 122.034 121.223 -0.054 0.000 2.079 147 L HA 0.004 4.336 4.340 -0.014 0.000 0.210 147 L C 2.534 179.137 176.870 -0.445 0.000 1.081 147 L CA 2.398 57.159 54.840 -0.131 0.000 0.752 147 L CB -0.612 41.514 42.059 0.111 0.000 0.896 147 L HN 0.439 nan 8.230 nan 0.000 0.433 148 E N -0.817 119.111 120.200 -0.454 0.000 2.153 148 E HA -0.235 4.107 4.350 -0.014 0.000 0.194 148 E C 2.028 178.351 176.600 -0.461 0.000 0.988 148 E CA 1.207 57.172 56.400 -0.726 0.000 0.811 148 E CB 0.062 29.553 29.700 -0.348 0.000 0.746 148 E HN 0.519 nan 8.360 nan 0.000 0.466 149 K N -0.071 120.158 120.400 -0.286 0.000 2.116 149 K HA -0.093 4.219 4.320 -0.014 0.000 0.203 149 K C 2.160 178.618 176.600 -0.236 0.000 1.052 149 K CA 0.611 56.772 56.287 -0.210 0.000 0.952 149 K CB -0.092 32.330 32.500 -0.130 0.000 0.729 149 K HN 0.125 nan 8.250 nan 0.000 0.446 150 L N 2.655 123.718 121.223 -0.267 0.000 2.093 150 L HA -0.183 4.149 4.340 -0.014 0.000 0.208 150 L C 2.166 178.818 176.870 -0.363 0.000 1.085 150 L CA 1.810 56.502 54.840 -0.248 0.000 0.755 150 L CB -0.384 41.555 42.059 -0.200 0.000 0.904 150 L HN 0.097 nan 8.230 nan 0.000 0.435 151 K N -1.578 118.438 120.400 -0.640 0.000 2.147 151 K HA -0.154 4.158 4.320 -0.014 0.000 0.205 151 K C 1.661 178.056 176.600 -0.341 0.000 1.049 151 K CA 1.463 57.251 56.287 -0.831 0.000 0.936 151 K CB -0.491 31.257 32.500 -1.253 0.000 0.722 151 K HN 0.236 nan 8.250 nan 0.000 0.446 152 E N 0.963 121.000 120.200 -0.272 0.000 2.268 152 E HA -0.055 4.286 4.350 -0.014 0.000 0.195 152 E C 1.361 177.902 176.600 -0.098 0.000 0.995 152 E CA 0.991 57.302 56.400 -0.147 0.000 0.836 152 E CB 0.090 29.711 29.700 -0.132 0.000 0.763 152 E HN 0.399 nan 8.360 nan 0.000 0.491 153 S N -0.134 115.499 115.700 -0.111 0.000 2.540 153 S HA 0.146 4.607 4.470 -0.014 0.000 0.218 153 S C 0.528 175.102 174.600 -0.044 0.000 0.977 153 S CA -0.241 57.916 58.200 -0.071 0.000 0.918 153 S CB 0.683 63.837 63.200 -0.078 0.000 0.806 153 S HN -0.046 nan 8.310 nan 0.000 0.496 154 S N 1.172 116.854 115.700 -0.030 0.000 2.566 154 S HA 0.346 4.807 4.470 -0.014 0.000 0.298 154 S C 0.239 174.872 174.600 0.056 0.000 1.083 154 S CA -0.810 57.402 58.200 0.020 0.000 0.978 154 S CB 1.717 64.955 63.200 0.063 0.000 1.073 154 S HN 0.078 nan 8.310 nan 0.000 0.491 155 D N 1.380 121.804 120.400 0.039 0.000 2.077 155 D HA 0.092 4.724 4.640 -0.014 0.000 0.196 155 D C 0.562 176.906 176.300 0.073 0.000 0.986 155 D CA 1.081 55.102 54.000 0.035 0.000 0.829 155 D CB 0.159 40.956 40.800 -0.005 0.000 0.983 155 D HN 0.607 nan 8.370 nan 0.000 0.453 156 A N -0.065 122.801 122.820 0.076 0.000 2.449 156 A HA 0.516 4.828 4.320 -0.014 0.000 0.302 156 A C -1.652 176.027 177.584 0.158 0.000 1.048 156 A CA -0.722 51.361 52.037 0.077 0.000 0.708 156 A CB 1.113 20.116 19.000 0.004 0.000 1.274 156 A HN 0.184 nan 8.150 nan 0.000 0.410 157 Y N 0.748 121.068 120.300 0.033 0.000 2.363 157 Y HA 0.711 5.254 4.550 -0.012 0.000 0.325 157 Y C -0.806 175.118 175.900 0.040 0.000 0.984 157 Y CA -1.540 56.577 58.100 0.029 0.000 1.248 157 Y CB 0.153 38.620 38.460 0.010 0.000 1.116 157 Y HN 0.439 nan 8.280 nan 0.000 0.470 158 I N 5.037 125.656 120.570 0.082 0.000 2.452 158 I HA 0.252 4.414 4.170 -0.014 0.000 0.287 158 I C -0.487 175.652 176.117 0.038 0.000 1.079 158 I CA -0.637 60.685 61.300 0.037 0.000 1.387 158 I CB 0.845 38.899 38.000 0.091 0.000 1.404 158 I HN 0.463 nan 8.210 nan 0.000 0.522 159 V N 8.392 128.279 119.914 -0.045 0.000 2.384 159 V HA 0.449 4.560 4.120 -0.014 0.000 0.287 159 V C -0.013 176.020 176.094 -0.103 0.000 1.020 159 V CA -0.420 61.825 62.300 -0.091 0.000 0.850 159 V CB 1.603 33.269 31.823 -0.263 0.000 0.987 159 V HN 0.475 nan 8.190 nan 0.000 0.436 160 I N 4.278 124.817 120.570 -0.052 0.000 2.436 160 I HA 0.394 4.555 4.170 -0.014 0.000 0.289 160 I C -0.656 175.460 176.117 -0.001 0.000 1.010 160 I CA -0.700 60.584 61.300 -0.026 0.000 1.098 160 I CB 1.757 39.753 38.000 -0.006 0.000 1.266 160 I HN 0.609 nan 8.210 nan 0.000 0.434 161 H N 6.424 125.419 119.070 -0.125 0.000 2.652 161 H HA 0.322 4.869 4.556 -0.015 0.000 0.298 161 H C 0.674 175.881 175.328 -0.201 0.000 1.076 161 H CA -0.473 55.492 56.048 -0.138 0.000 1.360 161 H CB 0.809 30.518 29.762 -0.087 0.000 1.421 161 H HN 0.443 nan 8.280 nan 0.000 0.464 162 N N 3.471 121.994 118.700 -0.296 0.000 2.205 162 N HA -0.161 4.571 4.740 -0.014 0.000 0.186 162 N C 0.809 175.910 175.510 -0.683 0.000 1.015 162 N CA 1.080 53.673 53.050 -0.762 0.000 0.862 162 N CB 0.134 37.654 38.487 -1.611 0.000 0.986 162 N HN 0.674 nan 8.380 nan 0.000 0.429 163 D N 0.661 120.618 120.400 -0.738 0.000 2.178 163 D HA -0.098 4.533 4.640 -0.014 0.000 0.201 163 D C 1.704 177.841 176.300 -0.272 0.000 0.980 163 D CA 0.834 54.582 54.000 -0.420 0.000 0.842 163 D CB 0.065 40.525 40.800 -0.566 0.000 0.948 163 D HN 0.175 nan 8.370 nan 0.000 0.472 164 K N 0.528 120.731 120.400 -0.328 0.000 2.097 164 K HA -0.010 4.301 4.320 -0.014 0.000 0.205 164 K C 2.330 178.889 176.600 -0.068 0.000 1.050 164 K CA 0.216 56.427 56.287 -0.127 0.000 0.938 164 K CB -0.337 32.122 32.500 -0.068 0.000 0.718 164 K HN 0.297 nan 8.250 nan 0.000 0.442 165 I N 1.417 121.937 120.570 -0.083 0.000 2.179 165 I HA -0.292 3.870 4.170 -0.014 0.000 0.242 165 I C 2.668 178.804 176.117 0.033 0.000 1.088 165 I CA 1.187 62.474 61.300 -0.021 0.000 1.357 165 I CB -0.299 37.682 38.000 -0.031 0.000 1.051 165 I HN 0.218 nan 8.210 nan 0.000 0.409 166 K N 1.483 121.934 120.400 0.085 0.000 2.059 166 K HA -0.279 4.033 4.320 -0.014 0.000 0.212 166 K C 1.833 178.461 176.600 0.046 0.000 1.050 166 K CA 2.122 58.482 56.287 0.121 0.000 0.927 166 K CB -0.189 32.429 32.500 0.195 0.000 0.714 166 K HN 0.389 nan 8.250 nan 0.000 0.447 167 E N 0.438 120.650 120.200 0.021 0.000 2.160 167 E HA -0.187 4.155 4.350 -0.014 0.000 0.195 167 E C 1.895 178.501 176.600 0.010 0.000 0.991 167 E CA 1.024 57.430 56.400 0.010 0.000 0.810 167 E CB -0.064 29.636 29.700 -0.000 0.000 0.742 167 E HN 0.349 nan 8.360 nan 0.000 0.466 168 L N -0.252 120.977 121.223 0.011 0.000 2.592 168 L HA 0.135 4.467 4.340 -0.014 0.000 0.227 168 L C 0.511 177.387 176.870 0.011 0.000 1.127 168 L CA -0.072 54.774 54.840 0.010 0.000 0.884 168 L CB 0.696 42.760 42.059 0.009 0.000 1.065 168 L HN -0.064 nan 8.230 nan 0.000 0.457 169 S N -1.106 114.602 115.700 0.013 0.000 2.732 169 S HA 0.305 4.767 4.470 -0.014 0.000 0.293 169 S C -0.895 173.708 174.600 0.005 0.000 1.159 169 S CA -0.799 57.406 58.200 0.009 0.000 0.847 169 S CB 1.280 64.488 63.200 0.014 0.000 1.169 169 S HN 0.471 nan 8.310 nan 0.000 0.501 170 N N 1.035 119.735 118.700 -0.001 0.000 2.395 170 N HA 0.056 4.787 4.740 -0.014 0.000 0.246 170 N C -0.044 175.458 175.510 -0.013 0.000 1.246 170 N CA -0.338 52.707 53.050 -0.008 0.000 0.879 170 N CB 0.254 38.734 38.487 -0.011 0.000 1.098 170 N HN 0.596 nan 8.380 nan 0.000 0.444 171 R N 0.581 121.070 120.500 -0.019 0.000 2.523 171 R HA -0.045 4.287 4.340 -0.014 0.000 0.281 171 R C -0.476 175.798 176.300 -0.044 0.000 0.969 171 R CA 0.479 56.560 56.100 -0.032 0.000 1.093 171 R CB -0.093 30.188 30.300 -0.032 0.000 0.917 171 R HN 0.841 nan 8.270 nan 0.000 0.408 172 T N 1.501 116.015 114.554 -0.068 0.000 2.925 172 T HA 0.378 4.719 4.350 -0.014 0.000 0.285 172 T C 0.994 175.629 174.700 -0.108 0.000 1.021 172 T CA -1.044 61.006 62.100 -0.083 0.000 1.042 172 T CB 1.371 70.178 68.868 -0.101 0.000 1.037 172 T HN 0.610 nan 8.240 nan 0.000 0.481 173 L N 0.929 122.094 121.223 -0.095 0.000 2.701 173 L HA 0.276 4.608 4.340 -0.014 0.000 0.238 173 L C 1.033 177.833 176.870 -0.116 0.000 1.106 173 L CA -0.217 54.563 54.840 -0.100 0.000 0.898 173 L CB 0.265 42.282 42.059 -0.068 0.000 1.188 173 L HN 0.926 nan 8.230 nan 0.000 0.508 174 T N -4.048 110.438 114.554 -0.114 0.000 2.887 174 T HA 0.453 4.794 4.350 -0.014 0.000 0.288 174 T C 1.024 175.640 174.700 -0.140 0.000 1.021 174 T CA -0.627 61.409 62.100 -0.107 0.000 1.000 174 T CB 2.308 71.147 68.868 -0.048 0.000 1.034 174 T HN -0.095 nan 8.240 nan 0.000 0.467 175 I N 1.149 121.633 120.570 -0.142 0.000 2.286 175 I HA -0.121 4.041 4.170 -0.014 0.000 0.248 175 I C 2.743 178.937 176.117 0.128 0.000 1.115 175 I CA 1.438 62.674 61.300 -0.107 0.000 1.392 175 I CB -0.237 37.740 38.000 -0.038 0.000 1.065 175 I HN 0.877 nan 8.210 nan 0.000 0.418 176 K N 1.171 121.647 120.400 0.127 0.000 2.034 176 K HA -0.284 4.028 4.320 -0.014 0.000 0.214 176 K C 1.621 178.302 176.600 0.134 0.000 1.051 176 K CA 2.391 58.773 56.287 0.158 0.000 0.931 176 K CB -0.180 32.373 32.500 0.088 0.000 0.715 176 K HN 0.248 nan 8.250 nan 0.000 0.446 177 D N 0.097 120.525 120.400 0.047 0.000 2.183 177 D HA -0.072 4.559 4.640 -0.014 0.000 0.203 177 D C 1.920 178.230 176.300 0.017 0.000 0.969 177 D CA 1.214 55.231 54.000 0.029 0.000 0.842 177 D CB -0.183 40.611 40.800 -0.009 0.000 0.957 177 D HN 0.449 nan 8.370 nan 0.000 0.484 178 A N 0.632 123.410 122.820 -0.070 0.000 1.883 178 A HA -0.190 4.122 4.320 -0.014 0.000 0.217 178 A C 1.944 179.525 177.584 -0.005 0.000 1.186 178 A CA 1.186 53.118 52.037 -0.175 0.000 0.624 178 A CB -0.955 17.706 19.000 -0.564 0.000 0.822 178 A HN 0.139 nan 8.150 nan 0.000 0.444 179 F N -0.133 119.941 119.950 0.206 0.000 2.367 179 F HA 0.021 4.543 4.527 -0.009 0.000 0.298 179 F C 2.152 178.048 175.800 0.159 0.000 1.094 179 F CA 1.369 59.519 58.000 0.250 0.000 1.409 179 F CB -0.151 38.986 39.000 0.228 0.000 1.064 179 F HN 0.231 nan 8.300 nan 0.000 0.528 180 K N 0.601 121.159 120.400 0.264 0.000 2.097 180 K HA -0.246 4.065 4.320 -0.014 0.000 0.206 180 K C 2.096 178.775 176.600 0.132 0.000 1.049 180 K CA 1.696 58.083 56.287 0.168 0.000 0.933 180 K CB -0.073 32.493 32.500 0.110 0.000 0.717 180 K HN 0.095 nan 8.250 nan 0.000 0.442 181 E N 0.429 120.703 120.200 0.123 0.000 2.106 181 E HA -0.116 4.225 4.350 -0.014 0.000 0.192 181 E C 1.757 178.423 176.600 0.109 0.000 0.984 181 E CA 1.227 57.682 56.400 0.093 0.000 0.806 181 E CB -0.123 29.625 29.700 0.079 0.000 0.750 181 E HN 0.152 nan 8.360 nan 0.000 0.458 182 V N 1.603 121.617 119.914 0.168 0.000 2.255 182 V HA -0.302 3.810 4.120 -0.014 0.000 0.247 182 V C 1.823 177.995 176.094 0.130 0.000 1.051 182 V CA 2.275 64.666 62.300 0.151 0.000 1.018 182 V CB -0.720 31.241 31.823 0.229 0.000 0.641 182 V HN 0.304 nan 8.190 nan 0.000 0.445 183 D N -0.237 120.258 120.400 0.158 0.000 2.133 183 D HA -0.175 4.457 4.640 -0.014 0.000 0.195 183 D C 2.404 178.750 176.300 0.075 0.000 0.997 183 D CA 1.841 55.911 54.000 0.117 0.000 0.840 183 D CB -0.451 40.422 40.800 0.121 0.000 0.947 183 D HN 0.433 nan 8.370 nan 0.000 0.452 184 S N -0.248 115.490 115.700 0.064 0.000 2.359 184 S HA -0.136 4.325 4.470 -0.014 0.000 0.224 184 S C 2.125 176.732 174.600 0.011 0.000 1.035 184 S CA 1.084 59.300 58.200 0.025 0.000 1.018 184 S CB -0.252 62.956 63.200 0.013 0.000 0.876 184 S HN 0.060 nan 8.310 nan 0.000 0.448 185 V N 1.983 121.912 119.914 0.025 0.000 2.307 185 V HA -0.096 4.016 4.120 -0.014 0.000 0.245 185 V C 2.403 178.515 176.094 0.031 0.000 1.045 185 V CA 1.739 64.050 62.300 0.017 0.000 1.024 185 V CB -0.684 31.152 31.823 0.022 0.000 0.651 185 V HN 0.467 nan 8.190 nan 0.000 0.449 186 L N -0.020 121.229 121.223 0.043 0.000 2.042 186 L HA -0.200 4.132 4.340 -0.014 0.000 0.210 186 L C 2.723 179.615 176.870 0.036 0.000 1.076 186 L CA 1.944 56.812 54.840 0.048 0.000 0.749 186 L CB -0.711 41.383 42.059 0.059 0.000 0.893 186 L HN 0.407 nan 8.230 nan 0.000 0.432 187 S N -0.077 115.644 115.700 0.035 0.000 2.356 187 S HA -0.198 4.264 4.470 -0.014 0.000 0.223 187 S C 2.027 176.655 174.600 0.048 0.000 1.032 187 S CA 1.351 59.569 58.200 0.030 0.000 1.005 187 S CB -0.024 63.195 63.200 0.031 0.000 0.867 187 S HN 0.309 nan 8.310 nan 0.000 0.449 188 K N 0.790 121.207 120.400 0.028 0.000 2.063 188 K HA -0.054 4.258 4.320 -0.014 0.000 0.208 188 K C 2.400 179.112 176.600 0.187 0.000 1.048 188 K CA 1.265 57.580 56.287 0.046 0.000 0.928 188 K CB -0.415 32.024 32.500 -0.102 0.000 0.713 188 K HN 0.462 nan 8.250 nan 0.000 0.442 189 A N 0.820 123.708 122.820 0.113 0.000 1.877 189 A HA -0.121 4.191 4.320 -0.014 0.000 0.216 189 A C 2.367 180.005 177.584 0.089 0.000 1.186 189 A CA 1.469 53.582 52.037 0.127 0.000 0.620 189 A CB -0.583 18.472 19.000 0.093 0.000 0.822 189 A HN 0.072 nan 8.150 nan 0.000 0.443 190 V N -0.084 119.818 119.914 -0.020 0.000 2.283 190 V HA -0.211 3.900 4.120 -0.014 0.000 0.243 190 V C 2.581 178.568 176.094 -0.178 0.000 1.039 190 V CA 2.045 64.184 62.300 -0.269 0.000 1.016 190 V CB -0.834 30.741 31.823 -0.413 0.000 0.650 190 V HN 0.502 nan 8.190 nan 0.000 0.449 191 R N 0.338 120.840 120.500 0.003 0.000 2.127 191 R HA -0.121 4.210 4.340 -0.014 0.000 0.238 191 R C 2.433 178.802 176.300 0.114 0.000 1.134 191 R CA 1.352 57.511 56.100 0.097 0.000 0.975 191 R CB -0.839 29.609 30.300 0.246 0.000 0.865 191 R HN 0.606 nan 8.270 nan 0.000 0.447 192 G N 1.210 110.169 108.800 0.265 0.000 2.442 192 G HA2 -0.239 3.712 3.960 -0.014 0.000 0.219 192 G HA3 -0.239 3.712 3.960 -0.014 0.000 0.219 192 G C 1.400 176.276 174.900 -0.039 0.000 1.141 192 G CA 0.800 45.963 45.100 0.106 0.000 0.763 192 G HN 0.207 nan 8.290 nan 0.000 0.554 193 I N 0.975 121.570 120.570 0.041 0.000 2.339 193 I HA -0.064 4.098 4.170 -0.014 0.000 0.245 193 I C 3.187 179.356 176.117 0.086 0.000 1.096 193 I CA 1.543 62.903 61.300 0.099 0.000 1.408 193 I CB -0.607 37.555 38.000 0.270 0.000 1.092 193 I HN 0.269 nan 8.210 nan 0.000 0.423 194 T N -1.077 113.500 114.554 0.040 0.000 2.746 194 T HA -0.166 4.176 4.350 -0.014 0.000 0.267 194 T C 2.021 176.731 174.700 0.017 0.000 1.039 194 T CA 1.518 63.656 62.100 0.062 0.000 1.142 194 T CB -0.772 68.098 68.868 0.004 0.000 0.866 194 T HN 0.422 nan 8.240 nan 0.000 0.444 195 S N 2.730 118.403 115.700 -0.044 0.000 2.423 195 S HA -0.015 4.446 4.470 -0.014 0.000 0.231 195 S C 2.135 176.681 174.600 -0.090 0.000 1.014 195 S CA 0.840 58.994 58.200 -0.077 0.000 0.965 195 S CB -1.099 62.020 63.200 -0.135 0.000 0.785 195 S HN 0.848 nan 8.310 nan 0.000 0.495 196 I N -1.253 119.259 120.570 -0.097 0.000 3.428 196 I HA 0.186 4.347 4.170 -0.014 0.000 0.286 196 I C 1.485 177.587 176.117 -0.025 0.000 1.287 196 I CA 0.178 61.430 61.300 -0.081 0.000 1.396 196 I CB -0.100 37.841 38.000 -0.099 0.000 1.062 196 I HN 0.134 nan 8.210 nan 0.000 0.471 197 V N 1.034 120.957 119.914 0.014 0.000 2.743 197 V HA 0.006 4.118 4.120 -0.014 0.000 0.237 197 V C 2.083 178.196 176.094 0.033 0.000 1.113 197 V CA 1.170 63.502 62.300 0.053 0.000 1.141 197 V CB 0.739 32.640 31.823 0.130 0.000 0.873 197 V HN 0.441 nan 8.190 nan 0.000 0.486 198 V N -1.136 118.793 119.914 0.025 0.000 3.578 198 V HA 0.351 4.463 4.120 -0.014 0.000 0.290 198 V C 0.638 176.733 176.094 0.002 0.000 1.376 198 V CA 0.623 62.931 62.300 0.013 0.000 1.083 198 V CB -0.426 31.408 31.823 0.019 0.000 0.911 198 V HN 0.577 nan 8.190 nan 0.000 0.433 199 T N -1.780 112.769 114.554 -0.008 0.000 2.930 199 T HA 0.681 5.023 4.350 -0.014 0.000 0.290 199 T C -3.233 171.456 174.700 -0.019 0.000 1.052 199 T CA -2.212 59.881 62.100 -0.012 0.000 1.017 199 T CB 1.842 70.700 68.868 -0.016 0.000 1.137 199 T HN 0.148 nan 8.240 nan 0.000 0.511 200 P HA 0.446 nan 4.420 nan 0.000 0.271 200 P C -0.550 176.735 177.300 -0.023 0.000 1.380 200 P CA -0.224 62.864 63.100 -0.019 0.000 0.992 200 P CB -0.071 31.621 31.700 -0.013 0.000 1.230 201 A N 3.263 126.062 122.820 -0.035 0.000 2.247 201 A HA 0.389 4.701 4.320 -0.014 0.000 0.313 201 A C 1.506 179.071 177.584 -0.033 0.000 1.109 201 A CA -0.524 51.487 52.037 -0.044 0.000 0.890 201 A CB 0.223 19.182 19.000 -0.070 0.000 1.239 201 A HN 0.217 nan 8.150 nan 0.000 0.506 202 V N -0.280 119.621 119.914 -0.022 0.000 2.270 202 V HA -0.065 4.046 4.120 -0.014 0.000 0.245 202 V C 0.604 176.688 176.094 -0.017 0.000 1.043 202 V CA 1.627 63.930 62.300 0.005 0.000 1.014 202 V CB -0.593 31.261 31.823 0.052 0.000 0.645 202 V HN 0.546 nan 8.190 nan 0.000 0.447 203 I N 0.478 121.039 120.570 -0.014 0.000 2.468 203 I HA 0.318 4.479 4.170 -0.014 0.000 0.284 203 I C -0.690 175.391 176.117 -0.060 0.000 1.038 203 I CA -0.290 60.988 61.300 -0.036 0.000 1.083 203 I CB 1.516 39.530 38.000 0.023 0.000 1.223 203 I HN 0.133 nan 8.210 nan 0.000 0.443 204 N N 4.107 122.764 118.700 -0.072 0.000 2.513 204 N HA 0.493 5.225 4.740 -0.014 0.000 0.274 204 N C -0.620 174.836 175.510 -0.090 0.000 1.189 204 N CA -0.374 52.635 53.050 -0.068 0.000 0.975 204 N CB 1.583 40.040 38.487 -0.050 0.000 1.157 204 N HN 0.390 nan 8.380 nan 0.000 0.465 205 V N -1.779 118.090 119.914 -0.076 0.000 2.769 205 V HA 0.540 4.651 4.120 -0.014 0.000 0.312 205 V C -0.515 175.557 176.094 -0.037 0.000 1.058 205 V CA -1.023 61.224 62.300 -0.090 0.000 0.952 205 V CB 1.783 33.542 31.823 -0.106 0.000 1.019 205 V HN 0.457 nan 8.190 nan 0.000 0.445 206 D N 1.850 122.225 120.400 -0.042 0.000 2.341 206 D HA 0.159 4.791 4.640 -0.014 0.000 0.245 206 D C 0.508 176.833 176.300 0.043 0.000 1.106 206 D CA -0.007 53.998 54.000 0.008 0.000 0.905 206 D CB 1.315 42.108 40.800 -0.011 0.000 1.202 206 D HN 0.700 nan 8.370 nan 0.000 0.426 207 F N 2.471 122.407 119.950 -0.023 0.000 2.154 207 F HA -0.250 4.268 4.527 -0.015 0.000 0.301 207 F C 2.076 177.864 175.800 -0.021 0.000 1.087 207 F CA 1.807 59.798 58.000 -0.014 0.000 1.274 207 F CB -0.274 38.722 39.000 -0.006 0.000 1.009 207 F HN 0.431 nan 8.300 nan 0.000 0.485 208 A N 0.052 122.778 122.820 -0.157 0.000 1.948 208 A HA -0.250 4.061 4.320 -0.014 0.000 0.220 208 A C 1.936 179.359 177.584 -0.269 0.000 1.177 208 A CA 2.209 54.102 52.037 -0.241 0.000 0.636 208 A CB -1.070 17.885 19.000 -0.076 0.000 0.815 208 A HN 0.470 nan 8.150 nan 0.000 0.449 209 D N -0.564 119.721 120.400 -0.192 0.000 2.144 209 D HA -0.063 4.569 4.640 -0.014 0.000 0.200 209 D C 2.016 178.202 176.300 -0.191 0.000 0.978 209 D CA 1.239 55.142 54.000 -0.162 0.000 0.833 209 D CB -0.403 40.323 40.800 -0.122 0.000 0.961 209 D HN 0.222 nan 8.370 nan 0.000 0.470 210 V N 0.801 120.577 119.914 -0.230 0.000 2.343 210 V HA -0.233 3.878 4.120 -0.014 0.000 0.247 210 V C 2.498 178.409 176.094 -0.305 0.000 1.051 210 V CA 1.688 63.864 62.300 -0.206 0.000 1.036 210 V CB -0.451 31.310 31.823 -0.102 0.000 0.654 210 V HN 0.145 nan 8.190 nan 0.000 0.451 211 R N 0.697 120.859 120.500 -0.564 0.000 2.073 211 R HA -0.188 4.143 4.340 -0.014 0.000 0.234 211 R C 2.463 178.615 176.300 -0.247 0.000 1.134 211 R CA 2.216 58.037 56.100 -0.464 0.000 0.952 211 R CB -0.566 29.361 30.300 -0.622 0.000 0.850 211 R HN 0.699 nan 8.270 nan 0.000 0.433 212 T N -2.503 111.922 114.554 -0.215 0.000 2.915 212 T HA -0.046 4.296 4.350 -0.014 0.000 0.269 212 T C 1.761 176.399 174.700 -0.105 0.000 1.071 212 T CA 1.619 63.639 62.100 -0.133 0.000 1.132 212 T CB -0.311 68.492 68.868 -0.109 0.000 0.878 212 T HN 0.194 nan 8.240 nan 0.000 0.479 213 T N 1.885 116.372 114.554 -0.111 0.000 2.812 213 T HA 0.245 4.587 4.350 -0.014 0.000 0.264 213 T C 1.701 176.355 174.700 -0.078 0.000 1.042 213 T CA 0.881 62.931 62.100 -0.082 0.000 1.140 213 T CB -0.209 68.618 68.868 -0.068 0.000 0.870 213 T HN 0.328 nan 8.240 nan 0.000 0.445 214 L N 0.664 121.835 121.223 -0.086 0.000 2.556 214 L HA 0.251 4.583 4.340 -0.014 0.000 0.226 214 L C 0.966 177.800 176.870 -0.059 0.000 1.089 214 L CA -0.123 54.677 54.840 -0.067 0.000 0.864 214 L CB -0.174 41.846 42.059 -0.063 0.000 1.067 214 L HN 0.386 nan 8.230 nan 0.000 0.477 215 E N 1.325 121.481 120.200 -0.074 0.000 2.493 215 E HA -0.131 4.211 4.350 -0.014 0.000 0.255 215 E C -0.332 176.251 176.600 -0.030 0.000 0.999 215 E CA -0.072 56.296 56.400 -0.053 0.000 0.934 215 E CB 0.319 29.981 29.700 -0.065 0.000 0.940 215 E HN 0.077 nan 8.360 nan 0.000 0.473 216 E N 1.941 122.136 120.200 -0.007 0.000 2.660 216 E HA -0.241 4.101 4.350 -0.014 0.000 0.260 216 E C 0.959 177.569 176.600 0.017 0.000 1.122 216 E CA 0.989 57.396 56.400 0.013 0.000 0.755 216 E CB -1.690 28.014 29.700 0.006 0.000 1.345 216 E HN 0.913 nan 8.360 nan 0.000 0.421 217 G N 0.051 108.854 108.800 0.006 0.000 2.422 217 G HA2 0.102 4.054 3.960 -0.014 0.000 0.218 217 G HA3 0.102 4.054 3.960 -0.014 0.000 0.218 217 G C 1.106 176.018 174.900 0.020 0.000 1.140 217 G CA 1.163 46.257 45.100 -0.009 0.000 0.775 217 G HN 0.868 nan 8.290 nan 0.000 0.545 218 G N -0.233 108.604 108.800 0.062 0.000 2.512 218 G HA2 -0.121 3.831 3.960 -0.014 0.000 0.254 218 G HA3 -0.121 3.831 3.960 -0.014 0.000 0.254 218 G C 0.095 174.800 174.900 -0.325 0.000 1.199 218 G CA -0.052 45.115 45.100 0.110 0.000 0.941 218 G HN 1.157 nan 8.290 nan 0.000 0.569 219 L N 1.209 122.126 121.223 -0.510 0.000 2.601 219 L HA 0.506 4.838 4.340 -0.014 0.000 0.277 219 L C 0.453 177.185 176.870 -0.230 0.000 1.219 219 L CA 1.238 55.587 54.840 -0.818 0.000 0.915 219 L CB 0.392 42.306 42.059 -0.241 0.000 1.160 219 L HN 0.876 nan 8.230 nan 0.000 0.494 220 S N 5.920 121.455 115.700 -0.275 0.000 2.536 220 S HA 0.735 5.197 4.470 -0.014 0.000 0.287 220 S C -0.621 173.998 174.600 0.032 0.000 1.101 220 S CA -0.563 57.650 58.200 0.021 0.000 0.950 220 S CB 1.509 64.695 63.200 -0.022 0.000 1.056 220 S HN 0.542 nan 8.310 nan 0.000 0.481 221 I N 2.441 123.109 120.570 0.164 0.000 2.582 221 I HA 0.506 4.668 4.170 -0.014 0.000 0.292 221 I C -0.943 175.238 176.117 0.106 0.000 1.066 221 I CA -0.664 60.693 61.300 0.095 0.000 1.053 221 I CB 1.843 39.902 38.000 0.098 0.000 1.241 221 I HN 0.540 nan 8.210 nan 0.000 0.421 222 I N 4.014 124.624 120.570 0.067 0.000 2.460 222 I HA 0.770 4.932 4.170 -0.014 0.000 0.298 222 I C -0.150 176.004 176.117 0.062 0.000 0.989 222 I CA -0.120 61.223 61.300 0.072 0.000 1.173 222 I CB 1.703 39.748 38.000 0.074 0.000 1.338 222 I HN 0.666 nan 8.210 nan 0.000 0.456 223 G N 7.384 116.222 108.800 0.064 0.000 2.662 223 G HA2 0.670 4.622 3.960 -0.014 0.000 0.302 223 G HA3 0.670 4.622 3.960 -0.014 0.000 0.302 223 G C -1.337 173.595 174.900 0.054 0.000 1.389 223 G CA -0.695 44.435 45.100 0.051 0.000 0.998 223 G HN 0.508 nan 8.290 nan 0.000 0.502 224 M N 0.926 120.551 119.600 0.043 0.000 2.530 224 M HA 0.716 5.188 4.480 -0.014 0.000 0.307 224 M C -0.025 176.288 176.300 0.021 0.000 1.161 224 M CA -0.704 54.622 55.300 0.042 0.000 0.903 224 M CB 3.002 35.624 32.600 0.037 0.000 1.711 224 M HN 0.710 nan 8.290 nan 0.000 0.451 225 G N 1.049 109.855 108.800 0.010 0.000 2.746 225 G HA2 0.592 4.544 3.960 -0.014 0.000 0.297 225 G HA3 0.592 4.544 3.960 -0.014 0.000 0.297 225 G C -1.784 173.087 174.900 -0.048 0.000 1.426 225 G CA -0.585 44.509 45.100 -0.010 0.000 0.989 225 G HN 0.681 nan 8.290 nan 0.000 0.520 226 E N -0.160 120.010 120.200 -0.049 0.000 2.231 226 E HA 0.598 4.939 4.350 -0.014 0.000 0.277 226 E C -0.021 176.509 176.600 -0.117 0.000 0.999 226 E CA -0.743 55.584 56.400 -0.123 0.000 0.827 226 E CB 2.289 32.017 29.700 0.047 0.000 1.101 226 E HN 0.577 nan 8.360 nan 0.000 0.393 227 G N 2.157 110.827 108.800 -0.216 0.000 2.643 227 G HA2 0.557 4.509 3.960 -0.014 0.000 0.305 227 G HA3 0.557 4.509 3.960 -0.014 0.000 0.305 227 G C -0.782 174.050 174.900 -0.113 0.000 1.387 227 G CA -0.576 44.448 45.100 -0.126 0.000 0.982 227 G HN 0.315 nan 8.290 nan 0.000 0.501 228 R N 0.636 121.126 120.500 -0.015 0.000 2.854 228 R HA 0.811 5.143 4.340 -0.014 0.000 0.271 228 R C 0.607 176.920 176.300 0.022 0.000 0.994 228 R CA 0.193 56.317 56.100 0.040 0.000 0.945 228 R CB 2.108 32.470 30.300 0.104 0.000 1.194 228 R HN 1.333 nan 8.270 nan 0.000 0.476 229 G N 1.338 110.157 108.800 0.032 0.000 2.645 229 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.246 229 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.246 229 G C -0.023 174.880 174.900 0.006 0.000 1.322 229 G CA 0.204 45.316 45.100 0.020 0.000 0.898 229 G HN 0.662 nan 8.290 nan 0.000 0.573 230 D N 0.712 121.114 120.400 0.003 0.000 2.149 230 D HA -0.013 4.618 4.640 -0.014 0.000 0.198 230 D C 1.846 178.140 176.300 -0.011 0.000 0.990 230 D CA 1.618 55.616 54.000 -0.004 0.000 0.839 230 D CB 0.061 40.860 40.800 -0.003 0.000 0.948 230 D HN 0.509 nan 8.370 nan 0.000 0.460 231 E N 0.503 120.696 120.200 -0.012 0.000 2.496 231 E HA 0.016 4.358 4.350 -0.014 0.000 0.202 231 E C 1.429 178.014 176.600 -0.025 0.000 1.021 231 E CA -0.090 56.299 56.400 -0.018 0.000 1.015 231 E CB 0.423 30.114 29.700 -0.014 0.000 1.102 231 E HN 0.495 nan 8.360 nan 0.000 0.452 232 K N 0.250 120.632 120.400 -0.029 0.000 2.127 232 K HA -0.183 4.128 4.320 -0.014 0.000 0.208 232 K C 1.941 178.505 176.600 -0.060 0.000 1.047 232 K CA 1.589 57.846 56.287 -0.048 0.000 0.927 232 K CB -0.242 32.224 32.500 -0.057 0.000 0.716 232 K HN 0.030 nan 8.250 nan 0.000 0.450 233 A N 2.014 124.803 122.820 -0.052 0.000 1.845 233 A HA -0.227 4.084 4.320 -0.014 0.000 0.215 233 A C 2.077 179.633 177.584 -0.047 0.000 1.195 233 A CA 1.867 53.872 52.037 -0.054 0.000 0.616 233 A CB -0.895 18.074 19.000 -0.051 0.000 0.832 233 A HN 0.437 nan 8.150 nan 0.000 0.443 234 D N 0.004 120.381 120.400 -0.038 0.000 2.116 234 D HA -0.153 4.478 4.640 -0.014 0.000 0.193 234 D C 1.829 178.112 176.300 -0.029 0.000 0.998 234 D CA 1.566 55.548 54.000 -0.030 0.000 0.836 234 D CB -0.302 40.484 40.800 -0.023 0.000 0.951 234 D HN 0.472 nan 8.370 nan 0.000 0.449 235 I N 0.634 121.186 120.570 -0.030 0.000 2.127 235 I HA -0.297 3.865 4.170 -0.014 0.000 0.241 235 I C 2.559 178.656 176.117 -0.034 0.000 1.075 235 I CA 1.387 62.671 61.300 -0.027 0.000 1.334 235 I CB -0.316 37.669 38.000 -0.025 0.000 1.040 235 I HN -0.012 nan 8.210 nan 0.000 0.405 236 A N 0.166 122.955 122.820 -0.052 0.000 1.902 236 A HA -0.133 4.179 4.320 -0.014 0.000 0.217 236 A C 2.427 179.988 177.584 -0.038 0.000 1.181 236 A CA 1.701 53.702 52.037 -0.060 0.000 0.623 236 A CB -0.929 18.012 19.000 -0.099 0.000 0.818 236 A HN 0.248 nan 8.150 nan 0.000 0.443 237 V N -0.125 119.767 119.914 -0.037 0.000 2.358 237 V HA -0.213 3.899 4.120 -0.014 0.000 0.246 237 V C 2.588 178.671 176.094 -0.018 0.000 1.047 237 V CA 2.352 64.634 62.300 -0.030 0.000 1.035 237 V CB -0.655 31.146 31.823 -0.038 0.000 0.658 237 V HN 0.680 nan 8.190 nan 0.000 0.452 238 E N 0.827 121.017 120.200 -0.017 0.000 2.058 238 E HA -0.261 4.081 4.350 -0.014 0.000 0.194 238 E C 2.102 178.700 176.600 -0.003 0.000 0.997 238 E CA 1.758 58.152 56.400 -0.009 0.000 0.801 238 E CB -0.301 29.393 29.700 -0.009 0.000 0.746 238 E HN 0.453 nan 8.360 nan 0.000 0.450 239 K N 0.116 120.512 120.400 -0.006 0.000 2.057 239 K HA -0.042 4.269 4.320 -0.014 0.000 0.207 239 K C 1.870 178.473 176.600 0.005 0.000 1.049 239 K CA 1.642 57.929 56.287 -0.001 0.000 0.931 239 K CB -0.686 31.811 32.500 -0.005 0.000 0.714 239 K HN 0.163 nan 8.250 nan 0.000 0.440 240 A N -0.030 122.792 122.820 0.004 0.000 1.873 240 A HA -0.083 4.229 4.320 -0.014 0.000 0.215 240 A C 2.299 179.896 177.584 0.021 0.000 1.186 240 A CA 1.809 53.855 52.037 0.015 0.000 0.616 240 A CB -0.729 18.280 19.000 0.016 0.000 0.823 240 A HN 0.129 nan 8.150 nan 0.000 0.442 241 V N 0.567 120.489 119.914 0.015 0.000 2.515 241 V HA -0.162 3.950 4.120 -0.014 0.000 0.250 241 V C 2.612 178.724 176.094 0.029 0.000 1.058 241 V CA 2.171 64.484 62.300 0.022 0.000 1.064 241 V CB -1.097 30.734 31.823 0.013 0.000 0.675 241 V HN 0.832 nan 8.190 nan 0.000 0.461 242 T N -3.928 110.638 114.554 0.021 0.000 3.086 242 T HA 0.106 4.447 4.350 -0.014 0.000 0.250 242 T C 0.859 175.573 174.700 0.022 0.000 1.074 242 T CA 0.425 62.538 62.100 0.022 0.000 0.988 242 T CB 0.109 68.986 68.868 0.016 0.000 0.988 242 T HN 0.294 nan 8.240 nan 0.000 0.530 243 S N 3.568 119.282 115.700 0.023 0.000 2.384 243 S HA 0.355 4.817 4.470 -0.014 0.000 0.227 243 S C -2.603 172.013 174.600 0.027 0.000 1.257 243 S CA -1.005 57.208 58.200 0.022 0.000 1.249 243 S CB 0.426 63.637 63.200 0.017 0.000 1.018 243 S HN 0.483 nan 8.310 nan 0.000 0.478 244 P HA 0.179 nan 4.420 nan 0.000 0.271 244 P C 0.250 177.564 177.300 0.024 0.000 1.218 244 P CA -0.354 62.767 63.100 0.035 0.000 0.780 244 P CB 0.888 32.613 31.700 0.041 0.000 0.901 245 L N 1.135 122.370 121.223 0.019 0.000 2.627 245 L HA 0.182 4.514 4.340 -0.014 0.000 0.232 245 L C 0.648 177.526 176.870 0.013 0.000 1.150 245 L CA 0.334 55.179 54.840 0.009 0.000 0.917 245 L CB -0.352 41.711 42.059 0.006 0.000 1.104 245 L HN 0.296 nan 8.230 nan 0.000 0.445 246 L N -0.390 120.837 121.223 0.007 0.000 2.543 246 L HA 0.343 4.675 4.340 -0.014 0.000 0.265 246 L C -0.385 176.493 176.870 0.013 0.000 0.945 246 L CA -0.259 54.579 54.840 -0.004 0.000 0.869 246 L CB 1.926 43.908 42.059 -0.128 0.000 1.294 246 L HN -0.039 nan 8.230 nan 0.000 0.405 247 E N 2.560 122.798 120.200 0.064 0.000 2.369 247 E HA 0.588 4.930 4.350 -0.014 0.000 0.255 247 E C 0.620 177.249 176.600 0.049 0.000 1.172 247 E CA 0.271 56.704 56.400 0.056 0.000 0.932 247 E CB 0.735 30.481 29.700 0.076 0.000 1.040 247 E HN 0.941 nan 8.360 nan 0.000 0.454 248 G N 1.382 110.193 108.800 0.019 0.000 2.157 248 G HA2 -0.216 3.735 3.960 -0.014 0.000 0.239 248 G HA3 -0.216 3.735 3.960 -0.014 0.000 0.239 248 G C -0.065 174.808 174.900 -0.046 0.000 0.982 248 G CA -0.052 45.047 45.100 -0.001 0.000 0.650 248 G HN 0.427 nan 8.290 nan 0.000 0.527 249 N N 0.745 119.396 118.700 -0.081 0.000 2.793 249 N HA 0.330 5.062 4.740 -0.014 0.000 0.251 249 N C 0.128 175.607 175.510 -0.051 0.000 1.308 249 N CA 0.490 53.440 53.050 -0.168 0.000 0.781 249 N CB 0.719 38.895 38.487 -0.518 0.000 1.439 249 N HN 0.532 nan 8.380 nan 0.000 0.562 250 T N 0.141 114.739 114.554 0.074 0.000 2.940 250 T HA 0.205 4.547 4.350 -0.014 0.000 0.309 250 T C 2.223 177.084 174.700 0.267 0.000 1.056 250 T CA -0.357 61.821 62.100 0.130 0.000 1.137 250 T CB 0.710 69.637 68.868 0.100 0.000 0.976 250 T HN 0.375 nan 8.240 nan 0.000 0.547 251 I N 1.343 122.045 120.570 0.221 0.000 2.315 251 I HA -0.191 3.971 4.170 -0.014 0.000 0.251 251 I C 2.249 178.445 176.117 0.133 0.000 1.125 251 I CA 1.473 62.903 61.300 0.216 0.000 1.392 251 I CB -0.434 37.639 38.000 0.122 0.000 1.065 251 I HN 0.724 nan 8.210 nan 0.000 0.424 252 E N 0.661 120.932 120.200 0.118 0.000 2.510 252 E HA -0.103 4.239 4.350 -0.014 0.000 0.202 252 E C 1.929 178.615 176.600 0.143 0.000 1.072 252 E CA 0.832 57.290 56.400 0.096 0.000 0.883 252 E CB -0.269 29.474 29.700 0.072 0.000 0.818 252 E HN 0.547 nan 8.360 nan 0.000 0.548 253 G N 0.240 109.146 108.800 0.177 0.000 2.796 253 G HA2 0.220 4.172 3.960 -0.014 0.000 0.210 253 G HA3 0.220 4.172 3.960 -0.014 0.000 0.210 253 G C 0.569 175.449 174.900 -0.033 0.000 1.146 253 G CA 0.149 45.357 45.100 0.181 0.000 0.779 253 G HN 0.338 nan 8.290 nan 0.000 0.535 254 A N 0.501 123.157 122.820 -0.273 0.000 2.462 254 A HA 0.536 4.847 4.320 -0.014 0.000 0.243 254 A C 1.368 178.723 177.584 -0.383 0.000 1.076 254 A CA -0.307 51.308 52.037 -0.702 0.000 0.773 254 A CB 0.542 18.990 19.000 -0.921 0.000 1.010 254 A HN 0.134 nan 8.150 nan 0.000 0.493 255 R N 0.654 120.929 120.500 -0.373 0.000 2.280 255 R HA 0.117 4.449 4.340 -0.014 0.000 0.195 255 R C 0.011 176.208 176.300 -0.172 0.000 0.935 255 R CA 0.684 56.627 56.100 -0.262 0.000 1.033 255 R CB -0.032 30.125 30.300 -0.238 0.000 0.964 255 R HN 0.734 nan 8.270 nan 0.000 0.489 256 R N 0.242 120.624 120.500 -0.197 0.000 2.574 256 R HA 0.512 4.843 4.340 -0.014 0.000 0.288 256 R C -1.246 174.971 176.300 -0.139 0.000 1.004 256 R CA -0.717 55.305 56.100 -0.130 0.000 0.895 256 R CB 1.953 32.188 30.300 -0.108 0.000 1.191 256 R HN -0.167 nan 8.270 nan 0.000 0.444 257 L N 2.623 123.795 121.223 -0.085 0.000 2.409 257 L HA 0.534 4.866 4.340 -0.014 0.000 0.262 257 L C -1.426 175.435 176.870 -0.015 0.000 0.992 257 L CA -0.791 54.011 54.840 -0.064 0.000 0.817 257 L CB 1.906 43.920 42.059 -0.076 0.000 1.350 257 L HN 0.363 nan 8.230 nan 0.000 0.411 258 L N 2.769 123.996 121.223 0.006 0.000 2.343 258 L HA 0.788 5.120 4.340 -0.014 0.000 0.278 258 L C -1.164 175.742 176.870 0.060 0.000 0.996 258 L CA -0.380 54.482 54.840 0.037 0.000 0.831 258 L CB 1.764 43.845 42.059 0.036 0.000 1.232 258 L HN 0.329 nan 8.230 nan 0.000 0.413 259 V N 3.860 123.828 119.914 0.091 0.000 2.448 259 V HA 0.597 4.709 4.120 -0.014 0.000 0.295 259 V C -0.018 176.138 176.094 0.104 0.000 1.025 259 V CA -0.456 61.902 62.300 0.096 0.000 0.859 259 V CB 1.908 33.784 31.823 0.087 0.000 0.988 259 V HN 0.815 nan 8.190 nan 0.000 0.431 260 T N 6.155 120.755 114.554 0.077 0.000 2.779 260 T HA 0.624 4.965 4.350 -0.014 0.000 0.280 260 T C -0.230 174.490 174.700 0.032 0.000 0.987 260 T CA -0.118 61.980 62.100 -0.003 0.000 0.966 260 T CB 0.862 69.668 68.868 -0.104 0.000 0.933 260 T HN 0.408 nan 8.240 nan 0.000 0.442 261 I N 3.234 123.806 120.570 0.003 0.000 2.306 261 I HA 0.310 4.472 4.170 -0.014 0.000 0.288 261 I C -0.597 175.542 176.117 0.037 0.000 1.036 261 I CA -0.757 60.580 61.300 0.061 0.000 1.221 261 I CB 0.697 38.731 38.000 0.058 0.000 1.385 261 I HN 0.562 nan 8.210 nan 0.000 0.472 262 W N 5.372 126.696 121.300 0.040 0.000 2.266 262 W HA 0.392 5.042 4.660 -0.017 0.000 0.317 262 W C 0.667 177.233 176.519 0.079 0.000 1.310 262 W CA -0.267 57.133 57.345 0.092 0.000 1.207 262 W CB 0.956 30.512 29.460 0.160 0.000 1.199 262 W HN 0.386 nan 8.180 nan 0.000 0.544 263 T N -0.366 114.379 114.554 0.318 0.000 2.861 263 T HA 0.597 4.939 4.350 -0.014 0.000 0.287 263 T C 0.149 175.031 174.700 0.303 0.000 1.003 263 T CA -1.055 61.193 62.100 0.248 0.000 0.977 263 T CB 1.165 70.123 68.868 0.149 0.000 0.996 263 T HN 0.390 nan 8.240 nan 0.000 0.448 264 S N 1.874 117.773 115.700 0.331 0.000 2.589 264 S HA 0.190 4.652 4.470 -0.014 0.000 0.265 264 S C 1.029 175.722 174.600 0.156 0.000 1.342 264 S CA -0.648 57.699 58.200 0.244 0.000 1.005 264 S CB 0.460 63.803 63.200 0.239 0.000 0.909 264 S HN 0.828 nan 8.310 nan 0.000 0.555 265 E N 0.844 121.113 120.200 0.115 0.000 2.265 265 E HA -0.161 4.181 4.350 -0.014 0.000 0.196 265 E C 1.126 177.774 176.600 0.079 0.000 0.996 265 E CA 1.261 57.715 56.400 0.089 0.000 0.832 265 E CB -0.127 29.613 29.700 0.067 0.000 0.756 265 E HN 0.835 nan 8.360 nan 0.000 0.491 266 D N 0.096 120.542 120.400 0.077 0.000 2.349 266 D HA -0.071 4.560 4.640 -0.014 0.000 0.224 266 D C 0.427 176.763 176.300 0.060 0.000 1.029 266 D CA 0.205 54.242 54.000 0.062 0.000 0.879 266 D CB 0.230 41.063 40.800 0.056 0.000 0.906 266 D HN 0.031 nan 8.370 nan 0.000 0.528 267 I N 2.765 123.379 120.570 0.074 0.000 2.315 267 I HA 0.273 4.435 4.170 -0.014 0.000 0.291 267 I C -2.123 174.026 176.117 0.054 0.000 1.006 267 I CA -2.710 58.624 61.300 0.057 0.000 1.265 267 I CB 0.838 38.878 38.000 0.066 0.000 1.387 267 I HN -0.208 nan 8.210 nan 0.000 0.475 268 P HA 0.126 nan 4.420 nan 0.000 0.274 268 P C 0.611 177.902 177.300 -0.015 0.000 1.237 268 P CA -0.198 62.908 63.100 0.010 0.000 0.793 268 P CB 0.271 31.930 31.700 -0.069 0.000 0.977 269 Y N 0.641 120.961 120.300 0.034 0.000 2.333 269 Y HA -0.166 4.376 4.550 -0.014 0.000 0.290 269 Y C 1.333 177.257 175.900 0.040 0.000 1.144 269 Y CA 1.539 59.663 58.100 0.040 0.000 1.228 269 Y CB -1.455 37.030 38.460 0.041 0.000 0.985 269 Y HN 0.249 nan 8.280 nan 0.000 0.542 270 D N 0.450 120.353 120.400 -0.828 0.000 2.378 270 D HA -0.150 4.481 4.640 -0.014 0.000 0.227 270 D C 1.658 177.828 176.300 -0.216 0.000 1.012 270 D CA 0.448 54.108 54.000 -0.567 0.000 0.905 270 D CB -0.720 39.705 40.800 -0.624 0.000 0.895 270 D HN 0.505 nan 8.370 nan 0.000 0.532 271 I N 1.107 121.592 120.570 -0.141 0.000 2.423 271 I HA -0.253 3.908 4.170 -0.014 0.000 0.254 271 I C 2.131 178.213 176.117 -0.059 0.000 1.151 271 I CA 0.865 62.119 61.300 -0.076 0.000 1.421 271 I CB -0.236 37.739 38.000 -0.042 0.000 1.079 271 I HN 0.108 nan 8.210 nan 0.000 0.431 272 V N -1.937 117.963 119.914 -0.024 0.000 2.568 272 V HA -0.251 3.860 4.120 -0.014 0.000 0.253 272 V C 2.096 178.124 176.094 -0.111 0.000 1.072 272 V CA 2.092 64.374 62.300 -0.030 0.000 1.084 272 V CB -1.155 30.742 31.823 0.123 0.000 0.676 272 V HN 0.311 nan 8.190 nan 0.000 0.469 273 D N 0.665 121.023 120.400 -0.070 0.000 2.087 273 D HA -0.191 4.441 4.640 -0.014 0.000 0.192 273 D C 2.183 178.431 176.300 -0.087 0.000 0.993 273 D CA 2.121 56.078 54.000 -0.071 0.000 0.828 273 D CB -0.336 40.434 40.800 -0.051 0.000 0.968 273 D HN 0.721 nan 8.370 nan 0.000 0.448 274 E N 0.307 120.461 120.200 -0.076 0.000 2.077 274 E HA -0.133 4.208 4.350 -0.014 0.000 0.193 274 E C 2.164 178.717 176.600 -0.078 0.000 0.989 274 E CA 0.647 57.007 56.400 -0.066 0.000 0.800 274 E CB 0.154 29.820 29.700 -0.056 0.000 0.746 274 E HN -0.003 nan 8.360 nan 0.000 0.452 275 V N 1.157 121.013 119.914 -0.097 0.000 2.255 275 V HA -0.310 3.802 4.120 -0.014 0.000 0.247 275 V C 2.461 178.467 176.094 -0.145 0.000 1.051 275 V CA 1.680 63.914 62.300 -0.110 0.000 1.018 275 V CB -0.399 31.359 31.823 -0.109 0.000 0.641 275 V HN 0.408 nan 8.190 nan 0.000 0.445 276 M N -0.730 118.735 119.600 -0.224 0.000 2.229 276 M HA -0.099 4.373 4.480 -0.014 0.000 0.264 276 M C 2.091 178.367 176.300 -0.039 0.000 1.063 276 M CA 1.274 56.424 55.300 -0.250 0.000 1.114 276 M CB -1.277 30.987 32.600 -0.561 0.000 1.387 276 M HN 0.455 nan 8.290 nan 0.000 0.420 277 E N -0.211 119.963 120.200 -0.044 0.000 2.058 277 E HA -0.180 4.161 4.350 -0.014 0.000 0.194 277 E C 2.263 178.869 176.600 0.010 0.000 0.997 277 E CA 0.910 57.310 56.400 0.000 0.000 0.801 277 E CB -0.023 29.662 29.700 -0.025 0.000 0.746 277 E HN 0.368 nan 8.360 nan 0.000 0.450 278 R N 0.489 120.973 120.500 -0.026 0.000 2.073 278 R HA -0.089 4.243 4.340 -0.014 0.000 0.234 278 R C 2.417 178.700 176.300 -0.029 0.000 1.134 278 R CA 0.918 57.002 56.100 -0.026 0.000 0.952 278 R CB -0.681 29.597 30.300 -0.038 0.000 0.850 278 R HN 0.290 nan 8.270 nan 0.000 0.433 279 I N 0.167 120.699 120.570 -0.064 0.000 2.163 279 I HA -0.296 3.865 4.170 -0.014 0.000 0.243 279 I C 2.503 178.558 176.117 -0.105 0.000 1.085 279 I CA 1.334 62.571 61.300 -0.104 0.000 1.347 279 I CB -0.489 37.408 38.000 -0.172 0.000 1.044 279 I HN 0.225 nan 8.210 nan 0.000 0.408 280 H N 0.229 119.271 119.070 -0.048 0.000 2.387 280 H HA -0.095 4.453 4.556 -0.014 0.000 0.299 280 H C 2.573 177.884 175.328 -0.027 0.000 1.090 280 H CA 1.576 57.606 56.048 -0.031 0.000 1.332 280 H CB -0.009 29.732 29.762 -0.035 0.000 1.386 280 H HN 0.269 nan 8.280 nan 0.000 0.516 281 S N 0.181 115.930 115.700 0.081 0.000 2.402 281 S HA -0.073 4.389 4.470 -0.014 0.000 0.229 281 S C 2.081 176.688 174.600 0.012 0.000 1.021 281 S CA 0.827 59.047 58.200 0.033 0.000 0.974 281 S CB 0.270 63.478 63.200 0.014 0.000 0.800 281 S HN 0.293 nan 8.310 nan 0.000 0.484 282 K N 1.040 121.442 120.400 0.003 0.000 2.166 282 K HA 0.130 4.442 4.320 -0.014 0.000 0.201 282 K C 1.202 177.803 176.600 0.002 0.000 1.052 282 K CA 0.481 56.766 56.287 -0.002 0.000 0.969 282 K CB -0.188 32.307 32.500 -0.009 0.000 0.761 282 K HN 0.435 nan 8.250 nan 0.000 0.459 283 V N -1.248 118.664 119.914 -0.002 0.000 3.553 283 V HA 0.272 4.383 4.120 -0.014 0.000 0.287 283 V C 0.634 176.754 176.094 0.044 0.000 1.111 283 V CA -0.800 61.509 62.300 0.016 0.000 0.950 283 V CB 0.675 32.487 31.823 -0.018 0.000 1.243 283 V HN 0.207 nan 8.190 nan 0.000 0.443 284 H N 1.448 120.513 119.070 -0.008 0.000 2.964 284 H HA 0.180 4.728 4.556 -0.014 0.000 0.328 284 H C -1.883 173.467 175.328 0.037 0.000 1.030 284 H CA -0.696 55.357 56.048 0.008 0.000 1.445 284 H CB 1.716 31.471 29.762 -0.011 0.000 1.449 284 H HN 0.481 nan 8.280 nan 0.000 0.581 285 P HA -0.113 nan 4.420 nan 0.000 0.219 285 P C 0.612 177.988 177.300 0.127 0.000 1.146 285 P CA 1.098 64.180 63.100 -0.031 0.000 0.808 285 P CB 0.438 32.059 31.700 -0.131 0.000 0.779 286 E N -1.162 119.245 120.200 0.344 0.000 2.481 286 E HA 0.228 4.569 4.350 -0.014 0.000 0.198 286 E C 0.695 177.413 176.600 0.197 0.000 1.027 286 E CA -0.268 56.295 56.400 0.271 0.000 0.900 286 E CB -0.236 29.627 29.700 0.272 0.000 0.993 286 E HN 0.101 nan 8.360 nan 0.000 0.482 287 A N 1.818 124.773 122.820 0.226 0.000 2.540 287 A HA 0.004 4.315 4.320 -0.014 0.000 0.239 287 A C 0.351 178.002 177.584 0.111 0.000 1.061 287 A CA 0.227 52.321 52.037 0.095 0.000 0.758 287 A CB 0.251 19.290 19.000 0.065 0.000 0.991 287 A HN -0.129 nan 8.150 nan 0.000 0.502 288 E N 1.901 122.129 120.200 0.045 0.000 2.115 288 E HA 0.430 4.772 4.350 -0.014 0.000 0.282 288 E C -0.700 175.932 176.600 0.054 0.000 0.987 288 E CA 0.137 56.575 56.400 0.064 0.000 0.797 288 E CB 0.983 30.693 29.700 0.017 0.000 1.086 288 E HN 0.523 nan 8.360 nan 0.000 0.397 289 I N 4.850 125.492 120.570 0.121 0.000 2.436 289 I HA 0.395 4.557 4.170 -0.014 0.000 0.289 289 I C 0.361 176.595 176.117 0.195 0.000 1.010 289 I CA -1.035 60.325 61.300 0.101 0.000 1.098 289 I CB 1.346 39.340 38.000 -0.010 0.000 1.266 289 I HN 0.341 nan 8.210 nan 0.000 0.434 290 I N 3.807 124.450 120.570 0.122 0.000 2.460 290 I HA 0.755 4.917 4.170 -0.014 0.000 0.298 290 I C -1.097 175.108 176.117 0.147 0.000 0.989 290 I CA -0.509 60.823 61.300 0.054 0.000 1.173 290 I CB 1.738 39.702 38.000 -0.059 0.000 1.338 290 I HN 0.461 nan 8.210 nan 0.000 0.456 291 F N 2.460 122.409 119.950 -0.002 0.000 2.601 291 F HA 0.985 5.503 4.527 -0.014 0.000 0.309 291 F C -0.214 175.578 175.800 -0.013 0.000 1.089 291 F CA -0.809 57.187 58.000 -0.007 0.000 0.940 291 F CB 1.210 40.212 39.000 0.002 0.000 1.273 291 F HN 0.743 nan 8.300 nan 0.000 0.450 292 G N 0.041 108.899 108.800 0.096 0.000 2.730 292 G HA2 0.872 4.824 3.960 -0.014 0.000 0.289 292 G HA3 0.872 4.824 3.960 -0.014 0.000 0.289 292 G C -2.132 172.790 174.900 0.037 0.000 1.341 292 G CA -0.819 44.285 45.100 0.007 0.000 0.932 292 G HN 1.243 nan 8.290 nan 0.000 0.481 293 A N -1.100 121.711 122.820 -0.014 0.000 2.486 293 A HA 0.844 5.155 4.320 -0.014 0.000 0.300 293 A C -1.449 176.076 177.584 -0.098 0.000 1.048 293 A CA -0.699 51.321 52.037 -0.028 0.000 0.696 293 A CB 2.085 21.129 19.000 0.074 0.000 1.278 293 A HN 1.900 nan 8.150 nan 0.000 0.405 294 V N 2.867 122.686 119.914 -0.159 0.000 3.087 294 V HA 0.522 4.634 4.120 -0.014 0.000 0.306 294 V C -1.119 174.963 176.094 -0.020 0.000 1.187 294 V CA -0.793 61.402 62.300 -0.176 0.000 0.999 294 V CB 2.053 33.624 31.823 -0.421 0.000 1.049 294 V HN 0.922 nan 8.190 nan 0.000 0.431 295 L N 3.461 124.717 121.223 0.054 0.000 2.416 295 L HA 0.415 4.747 4.340 -0.014 0.000 0.272 295 L C -0.006 177.046 176.870 0.305 0.000 1.161 295 L CA 0.089 55.025 54.840 0.159 0.000 0.845 295 L CB 0.773 42.897 42.059 0.109 0.000 1.119 295 L HN 0.679 nan 8.230 nan 0.000 0.464 296 E N 6.353 126.772 120.200 0.365 0.000 2.073 296 E HA 0.308 4.649 4.350 -0.014 0.000 0.269 296 E C -2.307 174.386 176.600 0.154 0.000 0.917 296 E CA -2.290 54.323 56.400 0.354 0.000 0.757 296 E CB 0.854 30.804 29.700 0.417 0.000 1.111 296 E HN 0.157 nan 8.360 nan 0.000 0.410 297 P HA -0.058 nan 4.420 nan 0.000 0.271 297 P C -0.488 176.795 177.300 -0.028 0.000 1.238 297 P CA 0.270 63.393 63.100 0.038 0.000 0.794 297 P CB 0.468 32.188 31.700 0.033 0.000 0.959 298 Q N -3.131 116.648 119.800 -0.034 0.000 2.377 298 Q HA -0.216 4.115 4.340 -0.014 0.000 0.234 298 Q C 0.195 176.126 176.000 -0.115 0.000 0.847 298 Q CA 1.267 57.030 55.803 -0.067 0.000 1.280 298 Q CB -1.034 27.656 28.738 -0.080 0.000 1.717 298 Q HN 0.548 nan 8.270 nan 0.000 0.579 299 E N 0.317 120.446 120.200 -0.118 0.000 2.249 299 E HA 0.545 4.887 4.350 -0.014 0.000 0.263 299 E C -0.665 175.916 176.600 -0.031 0.000 0.950 299 E CA -0.494 55.796 56.400 -0.182 0.000 0.827 299 E CB 1.720 31.151 29.700 -0.448 0.000 1.220 299 E HN 0.229 nan 8.360 nan 0.000 0.411 300 Q N 0.870 120.677 119.800 0.011 0.000 2.340 300 Q HA 0.216 4.548 4.340 -0.014 0.000 0.276 300 Q C -1.429 174.653 176.000 0.137 0.000 1.048 300 Q CA -0.395 55.450 55.803 0.070 0.000 0.832 300 Q CB 1.181 29.939 28.738 0.033 0.000 1.373 300 Q HN 0.437 nan 8.270 nan 0.000 0.409 301 D N 1.923 122.403 120.400 0.133 0.000 2.686 301 D HA -0.239 4.392 4.640 -0.014 0.000 0.235 301 D C -1.826 174.588 176.300 0.190 0.000 1.160 301 D CA 1.316 55.391 54.000 0.125 0.000 0.645 301 D CB -0.955 39.895 40.800 0.083 0.000 1.039 301 D HN 0.399 nan 8.370 nan 0.000 0.423 302 F N 0.446 120.415 119.950 0.031 0.000 2.569 302 F HA 0.607 5.125 4.527 -0.015 0.000 0.312 302 F C -0.854 174.982 175.800 0.059 0.000 1.109 302 F CA -0.986 57.035 58.000 0.036 0.000 0.919 302 F CB 1.075 40.094 39.000 0.031 0.000 1.211 302 F HN 0.067 nan 8.300 nan 0.000 0.446 303 I N 2.940 123.072 120.570 -0.729 0.000 2.934 303 I HA 0.668 4.830 4.170 -0.014 0.000 0.306 303 I C -1.705 173.785 176.117 -1.044 0.000 1.110 303 I CA -1.090 59.808 61.300 -0.671 0.000 1.019 303 I CB 2.391 40.252 38.000 -0.231 0.000 1.227 303 I HN 0.797 nan 8.210 nan 0.000 0.434 304 R N 3.730 123.959 120.500 -0.451 0.000 2.476 304 R HA 0.681 5.013 4.340 -0.014 0.000 0.305 304 R C -2.103 174.257 176.300 0.100 0.000 0.965 304 R CA -0.555 55.433 56.100 -0.187 0.000 0.867 304 R CB 2.245 32.507 30.300 -0.063 0.000 1.176 304 R HN 0.684 nan 8.270 nan 0.000 0.447 305 V N 3.718 123.657 119.914 0.042 0.000 2.370 305 V HA 0.567 4.679 4.120 -0.014 0.000 0.279 305 V C -0.185 175.981 176.094 0.121 0.000 1.029 305 V CA -0.544 61.807 62.300 0.085 0.000 0.870 305 V CB 1.307 33.138 31.823 0.013 0.000 0.984 305 V HN 0.871 nan 8.190 nan 0.000 0.451 306 A N 7.091 130.023 122.820 0.187 0.000 2.291 306 A HA 0.845 5.157 4.320 -0.014 0.000 0.311 306 A C -0.701 176.959 177.584 0.127 0.000 1.224 306 A CA -0.439 51.709 52.037 0.185 0.000 0.821 306 A CB 0.518 19.713 19.000 0.325 0.000 1.172 306 A HN 0.773 nan 8.150 nan 0.000 0.494 307 I N 3.258 123.882 120.570 0.091 0.000 2.382 307 I HA 0.298 4.460 4.170 -0.014 0.000 0.286 307 I C -0.701 175.457 176.117 0.068 0.000 1.002 307 I CA -0.813 60.525 61.300 0.063 0.000 1.135 307 I CB 1.966 39.988 38.000 0.036 0.000 1.288 307 I HN 0.285 nan 8.210 nan 0.000 0.448 308 V N 6.096 126.049 119.914 0.064 0.000 2.333 308 V HA 0.535 4.646 4.120 -0.014 0.000 0.274 308 V C 0.507 176.614 176.094 0.022 0.000 1.028 308 V CA -0.440 61.898 62.300 0.063 0.000 0.851 308 V CB 1.149 33.020 31.823 0.079 0.000 1.000 308 V HN 0.809 nan 8.190 nan 0.000 0.456 309 A N 4.019 126.856 122.820 0.029 0.000 2.292 309 A HA 0.851 5.162 4.320 -0.014 0.000 0.319 309 A C -0.000 177.510 177.584 -0.123 0.000 1.206 309 A CA -0.292 51.701 52.037 -0.073 0.000 0.835 309 A CB 1.601 20.590 19.000 -0.019 0.000 1.164 309 A HN 0.723 nan 8.150 nan 0.000 0.505 310 T N 0.014 114.377 114.554 -0.319 0.000 2.696 310 T HA 0.504 4.846 4.350 -0.014 0.000 0.291 310 T C -1.075 173.373 174.700 -0.421 0.000 1.095 310 T CA 0.589 62.533 62.100 -0.260 0.000 1.026 310 T CB 1.267 70.077 68.868 -0.096 0.000 1.390 310 T HN 1.003 nan 8.240 nan 0.000 0.513 311 D N 0.600 120.883 120.400 -0.196 0.000 2.746 311 D HA -0.143 4.489 4.640 -0.014 0.000 0.241 311 D C -0.924 175.247 176.300 -0.216 0.000 1.140 311 D CA 0.533 54.442 54.000 -0.150 0.000 0.707 311 D CB -1.497 39.212 40.800 -0.152 0.000 1.034 311 D HN 0.337 nan 8.370 nan 0.000 0.423 312 F N -0.223 119.706 119.950 -0.035 0.000 2.389 312 F HA 0.300 4.818 4.527 -0.016 0.000 0.337 312 F C -0.484 175.308 175.800 -0.014 0.000 1.112 312 F CA -1.648 56.338 58.000 -0.024 0.000 1.192 312 F CB 0.223 39.220 39.000 -0.005 0.000 1.185 312 F HN -0.045 nan 8.300 nan 0.000 0.552 313 P HA -0.156 nan 4.420 nan 0.000 0.216 313 P C -0.692 176.677 177.300 0.114 0.000 1.153 313 P CA 1.551 64.712 63.100 0.103 0.000 0.858 313 P CB 0.215 31.966 31.700 0.086 0.000 0.789 314 E N -0.839 119.445 120.200 0.140 0.000 2.256 314 E HA 0.199 4.540 4.350 -0.014 0.000 0.268 314 E C -0.678 175.983 176.600 0.103 0.000 0.877 314 E CA -0.464 55.993 56.400 0.096 0.000 0.757 314 E CB 1.603 31.330 29.700 0.045 0.000 1.183 314 E HN 0.085 nan 8.360 nan 0.000 0.418 315 E N 3.624 123.903 120.200 0.131 0.000 1.979 315 E HA 0.062 4.403 4.350 -0.014 0.000 0.285 315 E C -0.495 176.182 176.600 0.129 0.000 1.188 315 E CA -0.072 56.439 56.400 0.185 0.000 1.214 315 E CB -0.043 29.851 29.700 0.324 0.000 1.210 315 E HN 0.272 nan 8.360 nan 0.000 0.477 316 K N 1.000 121.406 120.400 0.011 0.000 2.400 316 K HA 0.702 5.014 4.320 -0.014 0.000 0.246 316 K C -0.603 175.980 176.600 -0.029 0.000 0.995 316 K CA -0.879 55.325 56.287 -0.137 0.000 0.840 316 K CB 1.694 34.096 32.500 -0.163 0.000 1.293 316 K HN 0.101 nan 8.250 nan 0.000 0.445 317 F N -2.128 117.694 119.950 -0.213 0.000 2.877 317 F HA 0.402 4.920 4.527 -0.014 0.000 0.319 317 F C -1.848 173.858 175.800 -0.157 0.000 1.174 317 F CA -1.130 56.758 58.000 -0.185 0.000 0.903 317 F CB 1.527 40.424 39.000 -0.172 0.000 1.357 317 F HN 0.604 nan 8.300 nan 0.000 0.472 318 Q N 1.676 121.547 119.800 0.119 0.000 2.353 318 Q HA 0.727 5.059 4.340 -0.014 0.000 0.268 318 Q C -1.825 174.248 176.000 0.122 0.000 1.045 318 Q CA -1.118 54.697 55.803 0.021 0.000 0.811 318 Q CB 2.593 31.339 28.738 0.013 0.000 1.305 318 Q HN 0.981 nan 8.270 nan 0.000 0.447 319 V N 1.654 121.581 119.914 0.022 0.000 2.482 319 V HA 0.866 4.978 4.120 -0.014 0.000 0.295 319 V C 0.543 176.653 176.094 0.027 0.000 1.026 319 V CA 0.266 62.549 62.300 -0.028 0.000 0.856 319 V CB 0.385 32.069 31.823 -0.232 0.000 1.001 319 V HN 1.067 nan 8.190 nan 0.000 0.424 320 G N 4.842 113.718 108.800 0.128 0.000 2.634 320 G HA2 -0.344 3.608 3.960 -0.014 0.000 0.318 320 G HA3 -0.344 3.608 3.960 -0.014 0.000 0.318 320 G C 0.487 175.414 174.900 0.046 0.000 1.207 320 G CA 1.060 46.221 45.100 0.102 0.000 0.987 320 G HN 0.940 nan 8.290 nan 0.000 0.547 321 E N 0.833 121.047 120.200 0.023 0.000 2.474 321 E HA 0.254 4.596 4.350 -0.014 0.000 0.195 321 E C 0.991 177.575 176.600 -0.025 0.000 1.039 321 E CA 0.245 56.646 56.400 0.001 0.000 0.881 321 E CB 0.356 30.058 29.700 0.004 0.000 0.970 321 E HN 0.421 nan 8.360 nan 0.000 0.486 322 K N 1.578 121.954 120.400 -0.040 0.000 2.248 322 K HA 0.093 4.404 4.320 -0.014 0.000 0.281 322 K C -0.599 175.922 176.600 -0.132 0.000 1.054 322 K CA -0.237 56.000 56.287 -0.083 0.000 0.903 322 K CB 0.670 33.117 32.500 -0.089 0.000 1.077 322 K HN -0.075 nan 8.250 nan 0.000 0.474 323 E N 3.926 124.036 120.200 -0.151 0.000 2.180 323 E HA 0.114 4.456 4.350 -0.014 0.000 0.283 323 E C -1.141 175.259 176.600 -0.335 0.000 1.061 323 E CA -0.649 55.620 56.400 -0.218 0.000 0.861 323 E CB 0.929 30.532 29.700 -0.163 0.000 1.056 323 E HN 0.273 nan 8.360 nan 0.000 0.407 324 V N 5.701 125.273 119.914 -0.570 0.000 2.394 324 V HA 0.341 4.452 4.120 -0.014 0.000 0.282 324 V C -0.083 175.507 176.094 -0.840 0.000 1.031 324 V CA -0.425 61.389 62.300 -0.811 0.000 0.881 324 V CB 1.311 32.317 31.823 -1.361 0.000 0.982 324 V HN 0.665 nan 8.190 nan 0.000 0.451 325 K N 4.031 124.040 120.400 -0.652 0.000 2.422 325 K HA 0.644 4.955 4.320 -0.014 0.000 0.251 325 K C -1.220 175.086 176.600 -0.491 0.000 0.933 325 K CA -0.514 55.449 56.287 -0.540 0.000 0.798 325 K CB 2.505 34.849 32.500 -0.261 0.000 1.238 325 K HN 0.423 nan 8.250 nan 0.000 0.428 326 F N 1.397 121.315 119.950 -0.053 0.000 2.411 326 F HA 0.300 4.822 4.527 -0.009 0.000 0.324 326 F C 1.725 177.514 175.800 -0.019 0.000 1.086 326 F CA -0.637 57.347 58.000 -0.026 0.000 1.028 326 F CB 0.954 39.959 39.000 0.009 0.000 1.284 326 F HN 0.394 nan 8.300 nan 0.000 0.501 327 K N 0.057 120.580 120.400 0.205 0.000 2.001 327 K HA 0.038 4.350 4.320 -0.014 0.000 0.208 327 K C -0.431 176.218 176.600 0.082 0.000 1.048 327 K CA 1.119 57.463 56.287 0.096 0.000 0.932 327 K CB 0.007 32.545 32.500 0.064 0.000 0.715 327 K HN 0.236 nan 8.250 nan 0.000 0.437 328 V N 2.126 122.094 119.914 0.090 0.000 2.668 328 V HA 0.202 4.313 4.120 -0.014 0.000 0.304 328 V C -0.939 175.204 176.094 0.082 0.000 1.071 328 V CA -0.898 61.443 62.300 0.068 0.000 0.894 328 V CB 2.049 33.894 31.823 0.036 0.000 1.008 328 V HN 0.085 nan 8.190 nan 0.000 0.425 329 I N 4.151 124.777 120.570 0.094 0.000 2.312 329 I HA 0.315 4.477 4.170 -0.014 0.000 0.291 329 I C 0.714 176.871 176.117 0.067 0.000 1.031 329 I CA -0.196 61.166 61.300 0.104 0.000 1.293 329 I CB 0.853 38.936 38.000 0.137 0.000 1.403 329 I HN 0.734 nan 8.210 nan 0.000 0.484 330 K N 0.000 120.431 120.400 0.051 0.000 2.780 330 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 330 K CA 0.000 56.307 56.287 0.034 0.000 0.838 330 K CB 0.000 32.512 32.500 0.021 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543