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 3djc_1_K DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTAXXXX VEIXKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.893 176.870 0.038 0.000 1.165 1 L CA 0.000 54.867 54.840 0.046 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 I N 3.384 123.988 120.570 0.055 0.000 2.465 2 I HA 0.594 4.765 4.170 0.003 0.000 0.291 2 I C -1.304 174.852 176.117 0.066 0.000 1.014 2 I CA -0.991 60.325 61.300 0.028 0.000 1.093 2 I CB 1.669 39.648 38.000 -0.034 0.000 1.267 2 I HN 0.587 nan 8.210 nan 0.000 0.431 3 L N 8.896 130.125 121.223 0.009 0.000 2.255 3 L HA 0.464 4.805 4.340 0.003 0.000 0.289 3 L C -1.090 175.777 176.870 -0.005 0.000 1.046 3 L CA -0.016 54.827 54.840 0.006 0.000 0.816 3 L CB 0.332 42.347 42.059 -0.072 0.000 1.197 3 L HN 0.648 nan 8.230 nan 0.000 0.427 4 C N 6.140 125.453 119.300 0.022 0.000 2.295 4 C HA 0.610 5.071 4.460 0.003 0.000 0.331 4 C C 0.238 175.176 174.990 -0.086 0.000 1.280 4 C CA -0.824 58.188 59.018 -0.010 0.000 1.746 4 C CB -0.020 27.737 27.740 0.029 0.000 2.328 4 C HN 0.710 nan 8.230 nan 0.000 0.521 5 I N 2.747 123.280 120.570 -0.061 0.000 2.436 5 I HA 0.292 4.463 4.170 0.003 0.000 0.289 5 I C -0.665 175.429 176.117 -0.038 0.000 1.010 5 I CA 0.018 61.278 61.300 -0.067 0.000 1.098 5 I CB 1.598 39.602 38.000 0.007 0.000 1.266 5 I HN 0.579 nan 8.210 nan 0.000 0.434 6 D N 6.098 126.475 120.400 -0.038 0.000 2.303 6 D HA 0.403 5.045 4.640 0.003 0.000 0.236 6 D C -1.010 175.337 176.300 0.079 0.000 1.068 6 D CA -0.283 53.733 54.000 0.026 0.000 0.830 6 D CB 1.622 42.454 40.800 0.053 0.000 1.109 6 D HN 0.136 nan 8.370 nan 0.000 0.496 7 V N 4.385 124.338 119.914 0.064 0.000 2.304 7 V HA 0.667 4.788 4.120 0.003 0.000 0.269 7 V C 1.134 177.273 176.094 0.076 0.000 1.036 7 V CA -0.518 61.830 62.300 0.079 0.000 0.840 7 V CB 0.714 32.570 31.823 0.056 0.000 1.036 7 V HN 0.638 nan 8.190 nan 0.000 0.466 8 G N 2.955 111.816 108.800 0.102 0.000 2.613 8 G HA2 0.287 4.248 3.960 0.003 0.000 0.303 8 G HA3 0.287 4.248 3.960 0.003 0.000 0.303 8 G C 0.428 175.365 174.900 0.062 0.000 1.312 8 G CA -0.616 44.535 45.100 0.085 0.000 1.036 8 G HN 0.588 nan 8.290 nan 0.000 0.513 9 N N -0.980 117.746 118.700 0.044 0.000 2.331 9 N HA -0.061 4.680 4.740 0.003 0.000 0.180 9 N C 2.080 177.579 175.510 -0.017 0.000 1.019 9 N CA 1.434 54.495 53.050 0.018 0.000 0.881 9 N CB 0.257 38.755 38.487 0.019 0.000 0.972 9 N HN 0.399 nan 8.380 nan 0.000 0.435 10 S N -1.692 113.979 115.700 -0.049 0.000 2.554 10 S HA 0.193 4.664 4.470 0.003 0.000 0.227 10 S C 0.128 174.496 174.600 -0.386 0.000 1.050 10 S CA -0.251 57.822 58.200 -0.211 0.000 0.927 10 S CB 0.409 63.464 63.200 -0.243 0.000 0.859 10 S HN 0.092 nan 8.310 nan 0.000 0.494 11 H N 0.162 119.262 119.070 0.049 0.000 2.851 11 H HA 0.500 5.058 4.556 0.003 0.000 0.372 11 H C -1.219 174.175 175.328 0.109 0.000 1.158 11 H CA -0.871 55.215 56.048 0.063 0.000 1.159 11 H CB 1.598 31.381 29.762 0.036 0.000 1.757 11 H HN 0.150 nan 8.280 nan 0.000 0.546 12 I N 3.071 123.824 120.570 0.306 0.000 2.312 12 I HA 0.005 4.177 4.170 0.003 0.000 0.291 12 I C -0.622 175.688 176.117 0.321 0.000 1.031 12 I CA -0.428 61.038 61.300 0.277 0.000 1.293 12 I CB 0.293 38.460 38.000 0.278 0.000 1.403 12 I HN 0.313 nan 8.210 nan 0.000 0.484 13 Y N 6.435 126.770 120.300 0.058 0.000 2.331 13 Y HA 0.698 5.249 4.550 0.003 0.000 0.338 13 Y C 0.142 175.910 175.900 -0.219 0.000 0.976 13 Y CA -1.290 56.770 58.100 -0.067 0.000 1.137 13 Y CB 1.385 39.816 38.460 -0.050 0.000 1.172 13 Y HN 0.517 nan 8.280 nan 0.000 0.478 14 G N 2.066 110.457 108.800 -0.682 0.000 2.498 14 G HA2 0.657 4.619 3.960 0.003 0.000 0.312 14 G HA3 0.657 4.619 3.960 0.003 0.000 0.312 14 G C -1.093 173.085 174.900 -1.203 0.000 1.230 14 G CA -0.736 43.669 45.100 -1.158 0.000 0.968 14 G HN 1.014 nan 8.290 nan 0.000 0.481 15 G N -1.574 106.795 108.800 -0.717 0.000 2.759 15 G HA2 0.624 4.585 3.960 0.003 0.000 0.297 15 G HA3 0.624 4.585 3.960 0.003 0.000 0.297 15 G C -1.524 173.269 174.900 -0.178 0.000 1.434 15 G CA -0.256 44.570 45.100 -0.456 0.000 0.980 15 G HN 1.516 nan 8.290 nan 0.000 0.531 16 V N 1.621 121.446 119.914 -0.149 0.000 2.417 16 V HA 0.863 4.985 4.120 0.003 0.000 0.291 16 V C -1.284 174.737 176.094 -0.122 0.000 1.024 16 V CA -1.014 61.275 62.300 -0.019 0.000 0.861 16 V CB 0.727 32.581 31.823 0.051 0.000 0.985 16 V HN 0.475 nan 8.190 nan 0.000 0.436 17 F N 4.079 123.999 119.950 -0.050 0.000 2.422 17 F HA 0.499 5.028 4.527 0.002 0.000 0.333 17 F C 0.647 176.429 175.800 -0.031 0.000 1.095 17 F CA -0.479 57.493 58.000 -0.046 0.000 1.038 17 F CB 1.648 40.611 39.000 -0.062 0.000 1.156 17 F HN 0.509 nan 8.300 nan 0.000 0.483 18 D N 2.340 122.824 120.400 0.139 0.000 2.540 18 D HA 0.366 5.007 4.640 0.003 0.000 0.251 18 D C 0.776 177.136 176.300 0.100 0.000 1.159 18 D CA 0.766 54.819 54.000 0.089 0.000 0.974 18 D CB 0.326 41.152 40.800 0.043 0.000 0.996 18 D HN 0.778 nan 8.370 nan 0.000 0.512 19 G N 4.213 113.073 108.800 0.100 0.000 2.609 19 G HA2 -0.393 3.568 3.960 0.003 0.000 0.288 19 G HA3 -0.393 3.568 3.960 0.003 0.000 0.288 19 G C 0.914 175.872 174.900 0.097 0.000 1.211 19 G CA 0.452 45.585 45.100 0.055 0.000 0.963 19 G HN 0.487 nan 8.290 nan 0.000 0.541 20 D N 1.744 122.206 120.400 0.105 0.000 2.216 20 D HA 0.192 4.834 4.640 0.003 0.000 0.208 20 D C 1.407 177.878 176.300 0.286 0.000 0.960 20 D CA 1.426 55.510 54.000 0.139 0.000 0.861 20 D CB 0.008 40.850 40.800 0.069 0.000 0.985 20 D HN 0.815 nan 8.370 nan 0.000 0.493 21 E N 0.070 120.378 120.200 0.181 0.000 2.319 21 E HA 0.351 4.702 4.350 0.003 0.000 0.268 21 E C -0.324 176.244 176.600 -0.054 0.000 1.050 21 E CA -0.612 55.835 56.400 0.079 0.000 0.878 21 E CB 1.447 31.163 29.700 0.026 0.000 1.066 21 E HN 0.116 nan 8.360 nan 0.000 0.406 22 I N 2.116 122.539 120.570 -0.246 0.000 2.336 22 I HA 0.215 4.386 4.170 0.003 0.000 0.292 22 I C 0.671 176.649 176.117 -0.231 0.000 0.991 22 I CA -0.782 60.234 61.300 -0.473 0.000 1.227 22 I CB 1.336 38.950 38.000 -0.642 0.000 1.366 22 I HN 0.587 nan 8.210 nan 0.000 0.466 23 K N 4.388 124.675 120.400 -0.187 0.000 2.360 23 K HA 0.341 4.662 4.320 0.003 0.000 0.196 23 K C -0.570 175.984 176.600 -0.077 0.000 1.049 23 K CA 0.075 56.304 56.287 -0.096 0.000 1.049 23 K CB 0.914 33.383 32.500 -0.052 0.000 0.881 23 K HN 0.450 nan 8.250 nan 0.000 0.542 24 L N 1.242 122.401 121.223 -0.106 0.000 2.565 24 L HA 0.312 4.653 4.340 0.003 0.000 0.261 24 L C -1.819 175.005 176.870 -0.077 0.000 0.932 24 L CA -0.581 54.233 54.840 -0.042 0.000 0.878 24 L CB 1.574 43.648 42.059 0.026 0.000 1.333 24 L HN -0.020 nan 8.230 nan 0.000 0.409 25 R N 3.267 123.754 120.500 -0.022 0.000 2.807 25 R HA 0.819 5.160 4.340 0.003 0.000 0.276 25 R C -1.593 174.788 176.300 0.136 0.000 0.979 25 R CA -0.450 55.615 56.100 -0.057 0.000 0.928 25 R CB 1.860 32.149 30.300 -0.018 0.000 1.191 25 R HN 0.644 nan 8.270 nan 0.000 0.471 26 F N -1.240 118.786 119.950 0.126 0.000 2.715 26 F HA 0.750 5.279 4.527 0.002 0.000 0.318 26 F C -1.251 174.724 175.800 0.291 0.000 1.141 26 F CA -1.394 56.709 58.000 0.172 0.000 0.950 26 F CB 1.823 40.892 39.000 0.115 0.000 1.374 26 F HN 0.579 nan 8.300 nan 0.000 0.477 27 R N 0.905 121.788 120.500 0.638 0.000 2.584 27 R HA 0.354 4.696 4.340 0.003 0.000 0.276 27 R C -1.925 174.691 176.300 0.526 0.000 1.046 27 R CA -0.714 55.651 56.100 0.441 0.000 0.906 27 R CB 1.731 32.066 30.300 0.059 0.000 1.215 27 R HN 0.943 nan 8.270 nan 0.000 0.449 28 H N 0.883 120.129 119.070 0.293 0.000 2.834 28 H HA 0.443 5.001 4.556 0.003 0.000 0.369 28 H C -1.015 174.372 175.328 0.098 0.000 1.174 28 H CA -0.452 55.585 56.048 -0.019 0.000 1.165 28 H CB 2.438 32.023 29.762 -0.295 0.000 1.820 28 H HN 0.555 nan 8.280 nan 0.000 0.558 29 T N 1.580 115.906 114.554 -0.380 0.000 2.889 29 T HA 0.117 4.468 4.350 0.003 0.000 0.291 29 T C 0.209 174.933 174.700 0.040 0.000 0.995 29 T CA -0.687 61.340 62.100 -0.122 0.000 1.092 29 T CB 0.591 69.327 68.868 -0.221 0.000 0.954 29 T HN 0.524 nan 8.240 nan 0.000 0.506 30 S N 3.604 119.332 115.700 0.046 0.000 2.701 30 S HA 0.371 4.843 4.470 0.003 0.000 0.317 30 S C -0.179 174.439 174.600 0.029 0.000 1.149 30 S CA -0.728 57.515 58.200 0.072 0.000 1.052 30 S CB -0.171 63.062 63.200 0.056 0.000 1.257 30 S HN 0.591 nan 8.310 nan 0.000 0.532 31 K N 1.098 121.530 120.400 0.052 0.000 2.261 31 K HA 0.525 4.847 4.320 0.003 0.000 0.242 31 K C -0.797 175.830 176.600 0.046 0.000 1.083 31 K CA -1.159 55.146 56.287 0.030 0.000 0.880 31 K CB 1.397 33.904 32.500 0.012 0.000 1.353 31 K HN 0.351 nan 8.250 nan 0.000 0.486 32 V N 1.861 121.796 119.914 0.035 0.000 2.446 32 V HA 0.161 4.283 4.120 0.003 0.000 0.276 32 V C -0.906 175.218 176.094 0.049 0.000 1.030 32 V CA 0.811 63.135 62.300 0.040 0.000 1.033 32 V CB -0.049 31.792 31.823 0.030 0.000 0.993 32 V HN 0.694 nan 8.190 nan 0.000 0.477 33 S N 4.141 119.875 115.700 0.056 0.000 2.704 33 S HA 0.771 5.243 4.470 0.003 0.000 0.296 33 S C -0.168 174.464 174.600 0.054 0.000 1.138 33 S CA -0.256 57.976 58.200 0.053 0.000 0.875 33 S CB 2.240 65.469 63.200 0.048 0.000 1.151 33 S HN 1.014 nan 8.310 nan 0.000 0.500 34 T N -1.205 113.379 114.554 0.050 0.000 2.949 34 T HA 0.458 4.810 4.350 0.003 0.000 0.287 34 T C 1.306 176.041 174.700 0.059 0.000 1.034 34 T CA -0.186 61.953 62.100 0.064 0.000 1.018 34 T CB 1.154 70.064 68.868 0.070 0.000 1.135 34 T HN 0.549 nan 8.240 nan 0.000 0.532 35 S N -0.093 115.657 115.700 0.082 0.000 2.419 35 S HA -0.137 4.334 4.470 0.003 0.000 0.233 35 S C 1.132 175.832 174.600 0.167 0.000 1.016 35 S CA 0.963 59.226 58.200 0.105 0.000 0.974 35 S CB -0.587 62.675 63.200 0.102 0.000 0.786 35 S HN 0.725 nan 8.310 nan 0.000 0.492 36 D N 1.597 122.097 120.400 0.168 0.000 2.120 36 D HA -0.012 4.629 4.640 0.003 0.000 0.202 36 D C 2.043 178.334 176.300 -0.015 0.000 0.972 36 D CA 1.049 55.164 54.000 0.192 0.000 0.837 36 D CB -0.246 40.676 40.800 0.203 0.000 0.989 36 D HN 0.576 nan 8.370 nan 0.000 0.469 37 E N 0.739 120.946 120.200 0.011 0.000 2.058 37 E HA -0.129 4.222 4.350 0.003 0.000 0.194 37 E C 2.412 178.986 176.600 -0.044 0.000 0.997 37 E CA 0.583 56.980 56.400 -0.004 0.000 0.801 37 E CB -0.061 29.654 29.700 0.026 0.000 0.746 37 E HN 0.213 nan 8.360 nan 0.000 0.450 38 L N 0.006 121.186 121.223 -0.071 0.000 2.093 38 L HA -0.090 4.252 4.340 0.003 0.000 0.208 38 L C 2.492 179.307 176.870 -0.092 0.000 1.085 38 L CA 1.089 55.869 54.840 -0.100 0.000 0.755 38 L CB -0.407 41.602 42.059 -0.083 0.000 0.904 38 L HN 0.234 nan 8.230 nan 0.000 0.435 39 G N -0.302 108.336 108.800 -0.269 0.000 2.464 39 G HA2 -0.122 3.839 3.960 0.003 0.000 0.217 39 G HA3 -0.122 3.839 3.960 0.003 0.000 0.217 39 G C 1.576 175.989 174.900 -0.811 0.000 1.138 39 G CA 0.231 44.932 45.100 -0.665 0.000 0.793 39 G HN 0.234 nan 8.290 nan 0.000 0.539 40 I N -0.363 119.857 120.570 -0.583 0.000 2.193 40 I HA -0.044 4.128 4.170 0.003 0.000 0.240 40 I C 2.358 178.383 176.117 -0.152 0.000 1.084 40 I CA 0.793 61.909 61.300 -0.307 0.000 1.365 40 I CB -0.251 37.667 38.000 -0.136 0.000 1.064 40 I HN 0.177 nan 8.210 nan 0.000 0.410 41 F N 1.626 121.459 119.950 -0.194 0.000 2.091 41 F HA -0.269 4.260 4.527 0.003 0.000 0.299 41 F C 2.202 177.884 175.800 -0.196 0.000 1.103 41 F CA 1.805 59.717 58.000 -0.147 0.000 1.228 41 F CB -0.329 38.602 39.000 -0.114 0.000 0.984 41 F HN -0.103 nan 8.300 nan 0.000 0.477 42 L N 0.027 121.144 121.223 -0.176 0.000 2.017 42 L HA -0.231 4.110 4.340 0.003 0.000 0.208 42 L C 2.480 179.271 176.870 -0.131 0.000 1.073 42 L CA 1.692 56.412 54.840 -0.199 0.000 0.745 42 L CB -0.667 41.468 42.059 0.126 0.000 0.894 42 L HN 0.073 nan 8.230 nan 0.000 0.432 43 K N -0.853 119.482 120.400 -0.108 0.000 2.148 43 K HA -0.088 4.233 4.320 0.003 0.000 0.204 43 K C 2.303 178.796 176.600 -0.177 0.000 1.050 43 K CA 1.155 57.355 56.287 -0.145 0.000 0.942 43 K CB -0.005 32.348 32.500 -0.245 0.000 0.724 43 K HN 0.115 nan 8.250 nan 0.000 0.446 44 S N 0.352 115.905 115.700 -0.244 0.000 2.377 44 S HA -0.060 4.412 4.470 0.003 0.000 0.223 44 S C 1.831 176.239 174.600 -0.320 0.000 1.030 44 S CA 0.517 58.573 58.200 -0.241 0.000 0.970 44 S CB 0.097 63.168 63.200 -0.216 0.000 0.830 44 S HN 0.102 nan 8.310 nan 0.000 0.473 45 V N 1.726 121.307 119.914 -0.555 0.000 2.759 45 V HA -0.004 4.118 4.120 0.003 0.000 0.256 45 V C 1.648 177.514 176.094 -0.380 0.000 1.080 45 V CA 1.208 63.129 62.300 -0.631 0.000 1.101 45 V CB -0.335 30.736 31.823 -1.253 0.000 0.698 45 V HN 0.397 nan 8.190 nan 0.000 0.477 46 L N -0.701 120.356 121.223 -0.277 0.000 2.071 46 L HA -0.008 4.333 4.340 0.003 0.000 0.201 46 L C 2.663 179.488 176.870 -0.075 0.000 1.076 46 L CA 1.701 56.473 54.840 -0.112 0.000 0.755 46 L CB -0.650 41.399 42.059 -0.016 0.000 0.915 46 L HN 0.182 nan 8.230 nan 0.000 0.445 47 R N 0.361 120.811 120.500 -0.083 0.000 2.083 47 R HA -0.168 4.174 4.340 0.003 0.000 0.237 47 R C 2.024 178.289 176.300 -0.059 0.000 1.137 47 R CA 1.482 57.547 56.100 -0.060 0.000 0.951 47 R CB -0.031 30.230 30.300 -0.066 0.000 0.851 47 R HN 0.296 nan 8.270 nan 0.000 0.434 48 E N 0.160 120.312 120.200 -0.080 0.000 2.409 48 E HA -0.101 4.251 4.350 0.003 0.000 0.198 48 E C 0.388 176.958 176.600 -0.050 0.000 1.024 48 E CA 0.542 56.903 56.400 -0.065 0.000 0.861 48 E CB -0.031 29.623 29.700 -0.077 0.000 0.788 48 E HN 0.416 nan 8.360 nan 0.000 0.521 49 N N 0.750 119.419 118.700 -0.052 0.000 2.321 49 N HA 0.061 4.802 4.740 0.003 0.000 0.242 49 N C -0.435 175.065 175.510 -0.017 0.000 1.141 49 N CA -0.057 52.976 53.050 -0.028 0.000 0.864 49 N CB 0.397 38.873 38.487 -0.019 0.000 1.100 49 N HN 0.141 nan 8.380 nan 0.000 0.510 50 N N -0.542 118.146 118.700 -0.020 0.000 2.778 50 N HA -0.190 4.552 4.740 0.003 0.000 0.249 50 N C -0.307 175.200 175.510 -0.004 0.000 1.069 50 N CA 0.655 53.698 53.050 -0.012 0.000 0.831 50 N CB -1.329 37.153 38.487 -0.009 0.000 1.142 50 N HN 0.320 nan 8.380 nan 0.000 0.573 51 C N 1.354 120.654 119.300 -0.001 0.000 2.225 51 C HA 0.503 4.965 4.460 0.003 0.000 0.328 51 C C 0.662 175.662 174.990 0.016 0.000 1.187 51 C CA -0.509 58.518 59.018 0.014 0.000 1.665 51 C CB -0.455 27.301 27.740 0.027 0.000 2.253 51 C HN 0.301 nan 8.230 nan 0.000 0.497 52 S N 8.227 123.938 115.700 0.017 0.000 2.510 52 S HA 0.173 4.645 4.470 0.003 0.000 0.279 52 S C -1.271 173.355 174.600 0.044 0.000 1.284 52 S CA -0.410 57.798 58.200 0.014 0.000 1.059 52 S CB 1.195 64.399 63.200 0.006 0.000 0.901 52 S HN 0.714 nan 8.310 nan 0.000 0.491 53 P HA -0.184 nan 4.420 nan 0.000 0.218 53 P C 0.797 178.172 177.300 0.125 0.000 1.152 53 P CA 1.253 64.413 63.100 0.100 0.000 0.857 53 P CB 0.144 31.796 31.700 -0.080 0.000 0.787 54 E N -1.808 118.422 120.200 0.050 0.000 2.347 54 E HA -0.074 4.277 4.350 0.003 0.000 0.196 54 E C 1.609 178.254 176.600 0.074 0.000 1.008 54 E CA 1.154 57.585 56.400 0.051 0.000 0.852 54 E CB -1.012 28.697 29.700 0.015 0.000 0.783 54 E HN 0.353 nan 8.360 nan 0.000 0.505 55 T N 0.266 114.867 114.554 0.078 0.000 3.055 55 T HA 0.052 4.404 4.350 0.003 0.000 0.265 55 T C 0.839 175.588 174.700 0.081 0.000 1.111 55 T CA 0.150 62.290 62.100 0.066 0.000 1.118 55 T CB 0.140 69.039 68.868 0.051 0.000 0.909 55 T HN 0.012 nan 8.240 nan 0.000 0.501 56 I N 2.658 123.304 120.570 0.126 0.000 2.505 56 I HA 0.222 4.393 4.170 0.003 0.000 0.287 56 I C 1.120 177.295 176.117 0.098 0.000 1.104 56 I CA 0.197 61.564 61.300 0.111 0.000 1.387 56 I CB 0.940 39.017 38.000 0.129 0.000 1.404 56 I HN 0.035 nan 8.210 nan 0.000 0.528 57 R N 4.234 124.766 120.500 0.053 0.000 2.307 57 R HA 0.228 4.569 4.340 0.003 0.000 0.200 57 R C -0.168 176.145 176.300 0.021 0.000 0.893 57 R CA 0.611 56.735 56.100 0.041 0.000 1.042 57 R CB 0.478 30.794 30.300 0.026 0.000 1.059 57 R HN 0.493 nan 8.270 nan 0.000 0.530 58 K N -0.136 120.266 120.400 0.003 0.000 2.464 58 K HA 0.496 4.818 4.320 0.003 0.000 0.253 58 K C -1.100 175.481 176.600 -0.032 0.000 0.933 58 K CA -0.521 55.758 56.287 -0.013 0.000 0.801 58 K CB 2.887 35.368 32.500 -0.032 0.000 1.271 58 K HN -0.139 nan 8.250 nan 0.000 0.430 59 I N 1.692 122.246 120.570 -0.027 0.000 2.498 59 I HA 0.527 4.699 4.170 0.003 0.000 0.290 59 I C -0.915 175.219 176.117 0.028 0.000 1.032 59 I CA -0.908 60.366 61.300 -0.044 0.000 1.073 59 I CB 2.068 40.001 38.000 -0.112 0.000 1.251 59 I HN 0.668 nan 8.210 nan 0.000 0.426 60 A N 7.535 130.381 122.820 0.043 0.000 2.359 60 A HA 0.846 5.168 4.320 0.003 0.000 0.303 60 A C -1.014 176.622 177.584 0.087 0.000 1.066 60 A CA -0.380 51.751 52.037 0.158 0.000 0.730 60 A CB 1.118 20.220 19.000 0.170 0.000 1.211 60 A HN 0.659 nan 8.150 nan 0.000 0.439 61 I N 1.976 122.573 120.570 0.044 0.000 2.465 61 I HA 0.436 4.608 4.170 0.003 0.000 0.291 61 I C -0.358 175.711 176.117 -0.080 0.000 1.014 61 I CA -0.511 60.771 61.300 -0.030 0.000 1.093 61 I CB 1.895 39.866 38.000 -0.050 0.000 1.267 61 I HN 0.777 nan 8.210 nan 0.000 0.431 62 C N 5.201 124.476 119.300 -0.042 0.000 2.408 62 C HA 0.863 5.325 4.460 0.003 0.000 0.321 62 C C -0.312 174.660 174.990 -0.031 0.000 1.245 62 C CA -0.146 58.841 59.018 -0.052 0.000 1.523 62 C CB 0.952 28.679 27.740 -0.022 0.000 2.178 62 C HN 0.825 nan 8.230 nan 0.000 0.488 63 S N 2.897 118.573 115.700 -0.040 0.000 2.546 63 S HA 0.698 5.169 4.470 0.003 0.000 0.274 63 S C -0.389 174.201 174.600 -0.016 0.000 1.121 63 S CA -0.262 57.929 58.200 -0.015 0.000 0.887 63 S CB 2.050 65.243 63.200 -0.013 0.000 1.094 63 S HN 1.375 nan 8.310 nan 0.000 0.474 64 V N 3.550 123.466 119.914 0.002 0.000 3.451 64 V HA 0.407 4.529 4.120 0.003 0.000 0.288 64 V C -0.784 175.316 176.094 0.010 0.000 1.502 64 V CA 0.334 62.635 62.300 0.001 0.000 1.026 64 V CB 1.046 32.873 31.823 0.006 0.000 0.840 64 V HN 0.670 nan 8.190 nan 0.000 0.437 65 V N 2.800 122.725 119.914 0.017 0.000 2.275 65 V HA 0.344 4.465 4.120 0.003 0.000 0.272 65 V C -1.545 174.562 176.094 0.022 0.000 1.028 65 V CA -1.119 61.193 62.300 0.021 0.000 0.810 65 V CB 0.905 32.745 31.823 0.029 0.000 1.043 65 V HN 0.289 nan 8.190 nan 0.000 0.453 66 P HA -0.102 nan 4.420 nan 0.000 0.222 66 P C 1.266 178.586 177.300 0.032 0.000 1.147 66 P CA 1.031 64.143 63.100 0.019 0.000 0.790 66 P CB 0.279 31.985 31.700 0.010 0.000 0.780 67 Q N -1.118 118.701 119.800 0.031 0.000 2.425 67 Q HA 0.051 4.392 4.340 0.003 0.000 0.204 67 Q C 1.242 177.277 176.000 0.058 0.000 0.933 67 Q CA 0.574 56.400 55.803 0.038 0.000 0.939 67 Q CB 0.159 28.912 28.738 0.025 0.000 1.044 67 Q HN 0.198 nan 8.270 nan 0.000 0.513 68 V N 0.098 120.046 119.914 0.057 0.000 3.644 68 V HA -0.062 4.059 4.120 0.003 0.000 0.267 68 V C 0.997 177.131 176.094 0.068 0.000 1.277 68 V CA 0.700 63.037 62.300 0.062 0.000 1.096 68 V CB 0.170 32.026 31.823 0.054 0.000 0.828 68 V HN 0.151 nan 8.190 nan 0.000 0.446 69 D N -0.061 120.382 120.400 0.073 0.000 2.144 69 D HA -0.160 4.481 4.640 0.003 0.000 0.200 69 D C 1.856 178.210 176.300 0.091 0.000 0.978 69 D CA 1.313 55.351 54.000 0.063 0.000 0.833 69 D CB -0.143 40.687 40.800 0.051 0.000 0.961 69 D HN 0.506 nan 8.370 nan 0.000 0.470 70 Y N 1.772 122.076 120.300 0.006 0.000 2.163 70 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 70 Y C 2.476 178.391 175.900 0.024 0.000 1.136 70 Y CA 1.940 60.047 58.100 0.011 0.000 1.147 70 Y CB -0.265 38.202 38.460 0.011 0.000 0.987 70 Y HN -0.002 nan 8.280 nan 0.000 0.509 71 S N -0.746 115.006 115.700 0.087 0.000 2.428 71 S HA -0.139 4.333 4.470 0.003 0.000 0.230 71 S C 1.901 176.499 174.600 -0.004 0.000 1.014 71 S CA 1.063 59.278 58.200 0.026 0.000 0.957 71 S CB -0.795 62.458 63.200 0.089 0.000 0.784 71 S HN 0.422 nan 8.310 nan 0.000 0.499 72 L N 1.416 122.642 121.223 0.005 0.000 2.131 72 L HA 0.243 4.584 4.340 0.003 0.000 0.206 72 L C 2.710 179.575 176.870 -0.008 0.000 1.087 72 L CA 1.199 56.044 54.840 0.008 0.000 0.767 72 L CB -0.356 41.713 42.059 0.016 0.000 0.917 72 L HN 0.159 nan 8.230 nan 0.000 0.441 73 R N -1.399 119.073 120.500 -0.047 0.000 2.081 73 R HA -0.145 4.196 4.340 0.003 0.000 0.235 73 R C 2.475 178.726 176.300 -0.081 0.000 1.131 73 R CA 1.518 57.576 56.100 -0.070 0.000 0.960 73 R CB -0.527 29.712 30.300 -0.103 0.000 0.856 73 R HN 0.367 nan 8.270 nan 0.000 0.436 74 S N 0.109 115.719 115.700 -0.151 0.000 2.406 74 S HA -0.048 4.423 4.470 0.003 0.000 0.228 74 S C 1.924 176.537 174.600 0.022 0.000 1.020 74 S CA 0.947 59.066 58.200 -0.134 0.000 0.965 74 S CB -0.003 63.044 63.200 -0.255 0.000 0.798 74 S HN 0.435 nan 8.310 nan 0.000 0.488 75 A N -0.142 122.730 122.820 0.087 0.000 2.070 75 A HA -0.077 4.245 4.320 0.003 0.000 0.220 75 A C 2.286 180.074 177.584 0.340 0.000 1.159 75 A CA 1.509 53.695 52.037 0.248 0.000 0.656 75 A CB -1.046 18.053 19.000 0.165 0.000 0.800 75 A HN 0.720 nan 8.150 nan 0.000 0.453 76 C N -1.303 118.123 119.300 0.210 0.000 2.507 76 C HA 0.062 4.523 4.460 0.003 0.000 0.280 76 C C 2.719 177.836 174.990 0.212 0.000 1.345 76 C CA 0.652 59.815 59.018 0.242 0.000 1.736 76 C CB -0.829 26.954 27.740 0.072 0.000 2.060 76 C HN 0.619 nan 8.230 nan 0.000 0.498 77 V N 0.288 120.266 119.914 0.106 0.000 2.453 77 V HA -0.117 4.004 4.120 0.003 0.000 0.247 77 V C 2.302 178.413 176.094 0.029 0.000 1.048 77 V CA 1.924 64.259 62.300 0.058 0.000 1.049 77 V CB -0.824 31.004 31.823 0.008 0.000 0.672 77 V HN 0.516 nan 8.190 nan 0.000 0.457 78 K N -0.734 119.674 120.400 0.014 0.000 2.044 78 K HA -0.058 4.264 4.320 0.003 0.000 0.204 78 K C 2.017 178.465 176.600 -0.254 0.000 1.049 78 K CA 1.780 57.978 56.287 -0.148 0.000 0.945 78 K CB -0.152 32.214 32.500 -0.223 0.000 0.724 78 K HN 0.582 nan 8.250 nan 0.000 0.440 79 Y N -1.845 118.458 120.300 0.006 0.000 2.481 79 Y HA 0.122 4.673 4.550 0.003 0.000 0.258 79 Y C 0.978 176.666 175.900 -0.353 0.000 1.103 79 Y CA 0.194 58.202 58.100 -0.153 0.000 1.287 79 Y CB 0.625 38.986 38.460 -0.164 0.000 1.108 79 Y HN -0.009 nan 8.280 nan 0.000 0.529 80 F N -2.083 117.932 119.950 0.109 0.000 2.831 80 F HA 0.195 4.723 4.527 0.002 0.000 0.334 80 F C 0.981 176.799 175.800 0.030 0.000 1.071 80 F CA -0.145 57.894 58.000 0.065 0.000 1.172 80 F CB 0.334 39.373 39.000 0.065 0.000 1.054 80 F HN -0.374 nan 8.300 nan 0.000 0.572 81 S N 1.562 117.363 115.700 0.168 0.000 3.706 81 S HA -0.207 4.264 4.470 0.003 0.000 0.363 81 S C -0.255 174.404 174.600 0.098 0.000 0.999 81 S CA 0.373 58.627 58.200 0.091 0.000 1.143 81 S CB -1.967 61.260 63.200 0.045 0.000 0.902 81 S HN 0.314 nan 8.310 nan 0.000 0.476 82 I N 1.070 121.711 120.570 0.119 0.000 2.478 82 I HA 0.274 4.445 4.170 0.003 0.000 0.287 82 I C -0.265 175.884 176.117 0.053 0.000 1.042 82 I CA -0.657 60.690 61.300 0.078 0.000 1.067 82 I CB 1.859 39.902 38.000 0.072 0.000 1.233 82 I HN 0.051 nan 8.210 nan 0.000 0.431 83 D N 9.148 129.569 120.400 0.035 0.000 2.336 83 D HA 0.257 4.899 4.640 0.003 0.000 0.249 83 D C -2.093 174.223 176.300 0.027 0.000 1.213 83 D CA -1.199 52.814 54.000 0.021 0.000 0.870 83 D CB 0.941 41.751 40.800 0.016 0.000 1.076 83 D HN 0.150 nan 8.370 nan 0.000 0.483 84 P HA 0.112 nan 4.420 nan 0.000 0.274 84 P C -0.411 176.923 177.300 0.056 0.000 1.231 84 P CA -0.585 62.532 63.100 0.030 0.000 0.790 84 P CB 0.451 32.148 31.700 -0.005 0.000 0.951 85 F N 3.130 123.055 119.950 -0.041 0.000 2.578 85 F HA 0.151 4.679 4.527 0.003 0.000 0.376 85 F C -0.535 175.241 175.800 -0.040 0.000 1.085 85 F CA -0.033 57.942 58.000 -0.042 0.000 1.260 85 F CB 0.154 39.122 39.000 -0.054 0.000 1.095 85 F HN 0.073 nan 8.300 nan 0.000 0.573 86 L N 8.299 129.027 121.223 -0.826 0.000 2.298 86 L HA 0.260 4.601 4.340 0.003 0.000 0.284 86 L C -0.691 175.522 176.870 -1.096 0.000 1.013 86 L CA -1.015 53.387 54.840 -0.730 0.000 0.824 86 L CB 1.379 43.233 42.059 -0.341 0.000 1.221 86 L HN 0.629 nan 8.230 nan 0.000 0.418 87 L N 5.339 126.047 121.223 -0.858 0.000 2.382 87 L HA 0.191 4.532 4.340 0.003 0.000 0.259 87 L C 0.223 176.935 176.870 -0.264 0.000 1.291 87 L CA 0.570 55.114 54.840 -0.493 0.000 1.176 87 L CB -0.240 41.717 42.059 -0.170 0.000 1.373 87 L HN 0.623 nan 8.230 nan 0.000 0.426 88 Q N 1.954 121.605 119.800 -0.249 0.000 2.240 88 Q HA 0.716 5.058 4.340 0.003 0.000 0.260 88 Q C -0.043 175.901 176.000 -0.093 0.000 1.018 88 Q CA -0.903 54.812 55.803 -0.146 0.000 0.898 88 Q CB 1.496 30.153 28.738 -0.136 0.000 1.301 88 Q HN 0.656 nan 8.270 nan 0.000 0.469 89 A N 0.346 123.126 122.820 -0.067 0.000 2.561 89 A HA 0.380 4.702 4.320 0.003 0.000 0.251 89 A C 1.016 178.582 177.584 -0.031 0.000 1.062 89 A CA 1.172 53.181 52.037 -0.046 0.000 0.761 89 A CB -1.008 17.971 19.000 -0.035 0.000 0.986 89 A HN 0.949 nan 8.150 nan 0.000 0.510 90 G N 0.994 109.782 108.800 -0.019 0.000 2.316 90 G HA2 -0.059 3.902 3.960 0.003 0.000 0.203 90 G HA3 -0.059 3.902 3.960 0.003 0.000 0.203 90 G C 0.565 175.471 174.900 0.011 0.000 0.999 90 G CA 0.324 45.422 45.100 -0.004 0.000 0.649 90 G HN 2.221 nan 8.290 nan 0.000 0.489 91 V N -0.604 119.322 119.914 0.020 0.000 3.319 91 V HA 0.624 4.745 4.120 0.003 0.000 0.303 91 V C 0.950 177.081 176.094 0.061 0.000 1.094 91 V CA -0.094 62.248 62.300 0.070 0.000 1.106 91 V CB 1.149 33.063 31.823 0.152 0.000 1.099 91 V HN 0.426 nan 8.190 nan 0.000 0.476 92 K N 1.241 121.681 120.400 0.066 0.000 2.412 92 K HA 0.203 4.525 4.320 0.003 0.000 0.284 92 K C 0.985 177.603 176.600 0.031 0.000 1.046 92 K CA 0.642 56.948 56.287 0.032 0.000 0.999 92 K CB 0.693 33.199 32.500 0.008 0.000 0.941 92 K HN 1.107 nan 8.250 nan 0.000 0.474 93 T N 0.089 114.652 114.554 0.015 0.000 2.987 93 T HA 0.205 4.557 4.350 0.003 0.000 0.248 93 T C 1.263 175.964 174.700 0.001 0.000 0.997 93 T CA 0.446 62.549 62.100 0.005 0.000 1.013 93 T CB 0.311 69.174 68.868 -0.008 0.000 1.077 93 T HN 0.731 nan 8.240 nan 0.000 0.483 94 G N 1.698 110.502 108.800 0.006 0.000 2.176 94 G HA2 -0.130 3.832 3.960 0.003 0.000 0.253 94 G HA3 -0.130 3.832 3.960 0.003 0.000 0.253 94 G C -0.245 174.668 174.900 0.022 0.000 0.979 94 G CA 0.210 45.317 45.100 0.012 0.000 0.641 94 G HN 0.894 nan 8.290 nan 0.000 0.530 95 L N -1.805 119.432 121.223 0.024 0.000 2.381 95 L HA 0.748 5.089 4.340 0.003 0.000 0.268 95 L C -0.414 176.486 176.870 0.050 0.000 0.997 95 L CA -1.616 53.250 54.840 0.044 0.000 0.818 95 L CB 1.388 43.484 42.059 0.062 0.000 1.310 95 L HN -0.113 nan 8.230 nan 0.000 0.416 96 N N 2.465 121.206 118.700 0.067 0.000 2.421 96 N HA 0.327 5.069 4.740 0.003 0.000 0.260 96 N C -0.595 174.989 175.510 0.123 0.000 1.173 96 N CA 0.160 53.255 53.050 0.075 0.000 0.960 96 N CB 0.149 38.673 38.487 0.061 0.000 1.273 96 N HN 0.592 nan 8.380 nan 0.000 0.497 97 I N 2.283 122.919 120.570 0.111 0.000 2.329 97 I HA 0.024 4.196 4.170 0.003 0.000 0.295 97 I C 1.161 177.397 176.117 0.198 0.000 1.109 97 I CA -0.096 61.305 61.300 0.168 0.000 1.297 97 I CB 0.472 38.503 38.000 0.052 0.000 1.433 97 I HN 0.156 nan 8.210 nan 0.000 0.509 98 K N 4.510 125.057 120.400 0.246 0.000 2.522 98 K HA 0.086 4.407 4.320 0.003 0.000 0.194 98 K C -0.090 176.656 176.600 0.243 0.000 1.026 98 K CA 0.018 56.416 56.287 0.186 0.000 1.119 98 K CB -0.246 32.322 32.500 0.115 0.000 0.856 98 K HN 0.295 nan 8.250 nan 0.000 0.513 99 Y N 1.034 121.404 120.300 0.117 0.000 2.511 99 Y HA -0.038 4.513 4.550 0.002 0.000 0.347 99 Y C 1.643 177.574 175.900 0.051 0.000 1.257 99 Y CA 0.009 58.163 58.100 0.089 0.000 1.469 99 Y CB 0.630 39.160 38.460 0.117 0.000 1.353 99 Y HN -0.040 nan 8.280 nan 0.000 0.617 100 R N 1.016 121.540 120.500 0.040 0.000 2.070 100 R HA -0.122 4.219 4.340 0.003 0.000 0.232 100 R C -0.296 176.049 176.300 0.076 0.000 1.138 100 R CA 1.502 57.615 56.100 0.021 0.000 0.936 100 R CB -0.319 29.952 30.300 -0.048 0.000 0.839 100 R HN 0.668 nan 8.270 nan 0.000 0.429 101 N N 1.299 120.068 118.700 0.115 0.000 2.707 101 N HA 0.144 4.886 4.740 0.003 0.000 0.235 101 N C -2.288 173.332 175.510 0.183 0.000 1.028 101 N CA -1.315 51.807 53.050 0.121 0.000 0.906 101 N CB 1.770 40.309 38.487 0.086 0.000 1.131 101 N HN -0.076 nan 8.380 nan 0.000 0.509 102 P HA -0.142 nan 4.420 nan 0.000 0.226 102 P C 1.036 178.345 177.300 0.015 0.000 1.146 102 P CA 0.709 63.869 63.100 0.100 0.000 0.773 102 P CB 0.347 32.086 31.700 0.066 0.000 0.772 103 V N -0.511 119.421 119.914 0.031 0.000 2.809 103 V HA -0.165 3.957 4.120 0.003 0.000 0.256 103 V C 2.156 178.248 176.094 -0.003 0.000 1.080 103 V CA 1.368 63.668 62.300 -0.000 0.000 1.102 103 V CB -1.122 30.707 31.823 0.010 0.000 0.705 103 V HN 0.205 nan 8.190 nan 0.000 0.475 104 E N 0.452 120.684 120.200 0.053 0.000 2.118 104 E HA -0.124 4.227 4.350 0.003 0.000 0.195 104 E C 0.785 177.364 176.600 -0.035 0.000 0.992 104 E CA 0.814 57.263 56.400 0.082 0.000 0.804 104 E CB -0.090 29.776 29.700 0.277 0.000 0.741 104 E HN 0.460 nan 8.360 nan 0.000 0.458 105 V N 2.168 121.946 119.914 -0.227 0.000 2.493 105 V HA 0.040 4.161 4.120 0.003 0.000 0.292 105 V C 0.918 176.877 176.094 -0.225 0.000 1.016 105 V CA 0.217 62.286 62.300 -0.383 0.000 1.097 105 V CB 0.423 31.868 31.823 -0.629 0.000 0.947 105 V HN 0.149 nan 8.190 nan 0.000 0.479 106 G N 3.492 112.196 108.800 -0.161 0.000 2.594 106 G HA2 0.360 4.322 3.960 0.003 0.000 0.243 106 G HA3 0.360 4.322 3.960 0.003 0.000 0.243 106 G C 1.062 175.886 174.900 -0.127 0.000 1.229 106 G CA 0.022 45.059 45.100 -0.105 0.000 0.843 106 G HN 1.065 nan 8.290 nan 0.000 0.578 107 A N 0.924 123.689 122.820 -0.091 0.000 2.019 107 A HA -0.089 4.233 4.320 0.003 0.000 0.219 107 A C 2.057 179.599 177.584 -0.069 0.000 1.164 107 A CA 2.137 54.122 52.037 -0.087 0.000 0.644 107 A CB -0.352 18.604 19.000 -0.073 0.000 0.805 107 A HN 0.714 nan 8.150 nan 0.000 0.449 108 D N -0.122 120.249 120.400 -0.048 0.000 2.144 108 D HA -0.184 4.458 4.640 0.003 0.000 0.200 108 D C 1.774 178.053 176.300 -0.035 0.000 0.978 108 D CA 1.063 55.050 54.000 -0.021 0.000 0.833 108 D CB -0.515 40.289 40.800 0.006 0.000 0.961 108 D HN 0.365 nan 8.370 nan 0.000 0.470 109 R N 0.199 120.654 120.500 -0.074 0.000 2.115 109 R HA 0.138 4.480 4.340 0.003 0.000 0.226 109 R C 2.627 178.826 176.300 -0.168 0.000 1.100 109 R CA 0.306 56.351 56.100 -0.092 0.000 0.980 109 R CB -0.568 29.655 30.300 -0.127 0.000 0.875 109 R HN 0.348 nan 8.270 nan 0.000 0.445 110 I N 0.968 121.406 120.570 -0.220 0.000 2.233 110 I HA -0.198 3.974 4.170 0.003 0.000 0.243 110 I C 2.578 178.642 176.117 -0.088 0.000 1.093 110 I CA 1.207 62.382 61.300 -0.208 0.000 1.380 110 I CB -0.425 37.457 38.000 -0.197 0.000 1.067 110 I HN 0.072 nan 8.210 nan 0.000 0.413 111 A N 0.881 123.668 122.820 -0.055 0.000 1.908 111 A HA -0.230 4.092 4.320 0.003 0.000 0.218 111 A C 2.064 179.647 177.584 -0.001 0.000 1.181 111 A CA 1.976 54.001 52.037 -0.019 0.000 0.627 111 A CB -0.673 18.323 19.000 -0.008 0.000 0.818 111 A HN 0.407 nan 8.150 nan 0.000 0.445 112 N N 0.228 118.934 118.700 0.010 0.000 2.188 112 N HA -0.070 4.672 4.740 0.003 0.000 0.184 112 N C 1.863 177.410 175.510 0.061 0.000 1.018 112 N CA 1.521 54.596 53.050 0.040 0.000 0.858 112 N CB -0.512 38.002 38.487 0.046 0.000 0.989 112 N HN 0.471 nan 8.380 nan 0.000 0.426 113 A N 0.932 123.786 122.820 0.057 0.000 1.897 113 A HA 0.009 4.331 4.320 0.003 0.000 0.215 113 A C 2.327 179.958 177.584 0.077 0.000 1.181 113 A CA 0.658 52.754 52.037 0.098 0.000 0.620 113 A CB -0.537 18.538 19.000 0.124 0.000 0.821 113 A HN 0.187 nan 8.150 nan 0.000 0.443 114 I N -0.176 120.415 120.570 0.035 0.000 2.179 114 I HA -0.299 3.872 4.170 0.003 0.000 0.242 114 I C 2.938 179.080 176.117 0.042 0.000 1.088 114 I CA 1.205 62.520 61.300 0.025 0.000 1.357 114 I CB -0.257 37.734 38.000 -0.016 0.000 1.051 114 I HN 0.361 nan 8.210 nan 0.000 0.409 115 A N 0.446 123.287 122.820 0.034 0.000 1.929 115 A HA -0.051 4.270 4.320 0.003 0.000 0.216 115 A C 2.513 180.164 177.584 0.111 0.000 1.176 115 A CA 1.507 53.575 52.037 0.051 0.000 0.628 115 A CB -0.710 18.310 19.000 0.034 0.000 0.816 115 A HN 0.418 nan 8.150 nan 0.000 0.444 116 A N -0.159 122.737 122.820 0.126 0.000 1.933 116 A HA -0.087 4.235 4.320 0.003 0.000 0.218 116 A C 2.323 180.016 177.584 0.183 0.000 1.175 116 A CA 2.331 54.476 52.037 0.180 0.000 0.628 116 A CB -1.175 17.916 19.000 0.152 0.000 0.814 116 A HN 0.757 nan 8.150 nan 0.000 0.444 117 T N -4.221 110.414 114.554 0.136 0.000 3.100 117 T HA 0.035 4.386 4.350 0.003 0.000 0.253 117 T C 1.484 176.235 174.700 0.086 0.000 1.118 117 T CA 1.249 63.416 62.100 0.111 0.000 1.058 117 T CB -0.311 68.615 68.868 0.097 0.000 0.953 117 T HN 0.663 nan 8.240 nan 0.000 0.515 118 H N 1.126 120.186 119.070 -0.016 0.000 2.431 118 H HA 0.273 4.830 4.556 0.003 0.000 0.295 118 H C 2.099 177.349 175.328 -0.130 0.000 1.038 118 H CA 1.364 57.375 56.048 -0.062 0.000 1.360 118 H CB 0.130 29.851 29.762 -0.068 0.000 1.433 118 H HN 0.304 nan 8.280 nan 0.000 0.536 119 S N -0.624 114.986 115.700 -0.149 0.000 2.425 119 S HA 0.066 4.537 4.470 0.003 0.000 0.225 119 S C -0.281 173.810 174.600 -0.850 0.000 1.024 119 S CA 0.351 58.254 58.200 -0.496 0.000 0.951 119 S CB 0.302 63.217 63.200 -0.475 0.000 0.796 119 S HN 0.287 nan 8.310 nan 0.000 0.498 120 F N 1.118 121.018 119.950 -0.083 0.000 2.531 120 F HA 0.412 4.941 4.527 0.002 0.000 0.333 120 F C -2.294 173.472 175.800 -0.057 0.000 1.292 120 F CA -2.391 55.556 58.000 -0.089 0.000 1.184 120 F CB 0.992 39.925 39.000 -0.112 0.000 1.426 120 F HN -0.042 nan 8.300 nan 0.000 0.559 121 P HA -0.134 nan 4.420 nan 0.000 0.210 121 P C -0.060 177.273 177.300 0.055 0.000 1.189 121 P CA 1.603 64.710 63.100 0.012 0.000 0.920 121 P CB 0.173 31.846 31.700 -0.045 0.000 0.782 122 N N -0.371 118.363 118.700 0.057 0.000 3.052 122 N HA 0.148 4.890 4.740 0.003 0.000 0.302 122 N C -0.268 175.297 175.510 0.092 0.000 1.332 122 N CA -0.114 52.989 53.050 0.088 0.000 1.129 122 N CB -0.204 38.324 38.487 0.069 0.000 1.436 122 N HN 0.309 nan 8.380 nan 0.000 0.536 123 Q N 0.059 119.911 119.800 0.086 0.000 2.389 123 Q HA 0.340 4.682 4.340 0.003 0.000 0.277 123 Q C -1.072 174.910 176.000 -0.029 0.000 1.082 123 Q CA -1.080 54.735 55.803 0.020 0.000 0.810 123 Q CB 1.518 30.256 28.738 -0.001 0.000 1.374 123 Q HN 0.219 nan 8.270 nan 0.000 0.422 124 N N 1.828 120.421 118.700 -0.179 0.000 2.497 124 N HA 0.310 5.052 4.740 0.003 0.000 0.268 124 N C -0.929 174.317 175.510 -0.441 0.000 1.171 124 N CA 0.456 53.198 53.050 -0.514 0.000 0.948 124 N CB 0.483 38.290 38.487 -1.133 0.000 1.069 124 N HN 0.423 nan 8.380 nan 0.000 0.460 125 I N 2.271 122.678 120.570 -0.273 0.000 2.533 125 I HA 0.376 4.547 4.170 0.003 0.000 0.290 125 I C -0.203 175.958 176.117 0.073 0.000 1.056 125 I CA -0.620 60.631 61.300 -0.082 0.000 1.057 125 I CB 1.883 39.882 38.000 -0.002 0.000 1.240 125 I HN 0.217 nan 8.210 nan 0.000 0.423 126 I N 6.557 127.179 120.570 0.085 0.000 2.306 126 I HA 0.258 4.430 4.170 0.003 0.000 0.288 126 I C -0.132 176.034 176.117 0.082 0.000 1.036 126 I CA -0.697 60.693 61.300 0.150 0.000 1.221 126 I CB 1.452 39.564 38.000 0.186 0.000 1.385 126 I HN 0.285 nan 8.210 nan 0.000 0.472 127 V N 8.636 128.594 119.914 0.073 0.000 2.383 127 V HA 0.465 4.586 4.120 0.003 0.000 0.275 127 V C 0.009 176.055 176.094 -0.080 0.000 1.036 127 V CA -0.245 62.065 62.300 0.017 0.000 0.889 127 V CB 0.892 32.744 31.823 0.048 0.000 0.985 127 V HN 0.518 nan 8.190 nan 0.000 0.459 128 I N 5.837 126.300 120.570 -0.179 0.000 2.359 128 I HA 0.470 4.642 4.170 0.003 0.000 0.294 128 I C -0.646 175.246 176.117 -0.374 0.000 0.987 128 I CA -0.418 60.594 61.300 -0.480 0.000 1.225 128 I CB 1.646 39.257 38.000 -0.649 0.000 1.366 128 I HN 0.582 nan 8.210 nan 0.000 0.466 129 D N 6.027 126.157 120.400 -0.450 0.000 2.461 129 D HA 0.323 4.964 4.640 0.003 0.000 0.240 129 D C -0.961 175.192 176.300 -0.245 0.000 1.094 129 D CA -0.412 53.463 54.000 -0.208 0.000 0.868 129 D CB 0.542 41.286 40.800 -0.092 0.000 1.062 129 D HN 0.184 nan 8.370 nan 0.000 0.530 130 F N 3.078 123.018 119.950 -0.017 0.000 2.619 130 F HA 0.449 4.977 4.527 0.002 0.000 0.350 130 F C 1.339 177.285 175.800 0.244 0.000 1.259 130 F CA -0.121 57.947 58.000 0.114 0.000 1.204 130 F CB 0.754 39.882 39.000 0.212 0.000 1.556 130 F HN 0.396 nan 8.300 nan 0.000 0.650 131 G N 0.335 109.303 108.800 0.280 0.000 3.407 131 G HA2 0.130 4.091 3.960 0.003 0.000 0.187 131 G HA3 0.130 4.091 3.960 0.003 0.000 0.187 131 G C 0.982 176.046 174.900 0.275 0.000 1.262 131 G CA -0.054 45.214 45.100 0.281 0.000 0.808 131 G HN 0.218 nan 8.290 nan 0.000 0.687 132 T N 1.197 115.852 114.554 0.168 0.000 2.708 132 T HA 0.245 4.596 4.350 0.003 0.000 0.266 132 T C 1.082 175.821 174.700 0.065 0.000 1.037 132 T CA 1.520 63.688 62.100 0.113 0.000 1.146 132 T CB -0.302 68.609 68.868 0.072 0.000 0.865 132 T HN 0.731 nan 8.240 nan 0.000 0.435 133 A N 0.952 123.802 122.820 0.049 0.000 2.356 133 A HA 0.610 4.931 4.320 0.003 0.000 0.323 133 A C -0.140 177.432 177.584 -0.020 0.000 1.119 133 A CA -0.676 51.372 52.037 0.018 0.000 0.790 133 A CB 0.997 20.010 19.000 0.023 0.000 1.273 133 A HN 0.161 nan 8.150 nan 0.000 0.452 134 T N 2.480 116.997 114.554 -0.062 0.000 2.723 134 T HA 0.467 4.819 4.350 0.003 0.000 0.297 134 T C 0.462 175.023 174.700 -0.232 0.000 0.925 134 T CA 0.288 62.244 62.100 -0.241 0.000 1.030 134 T CB -0.068 68.627 68.868 -0.288 0.000 0.905 134 T HN 0.883 nan 8.240 nan 0.000 0.502 135 T N 0.808 115.160 114.554 -0.337 0.000 2.895 135 T HA 0.733 5.084 4.350 0.003 0.000 0.283 135 T C -0.756 173.706 174.700 -0.397 0.000 1.014 135 T CA -0.813 61.183 62.100 -0.174 0.000 1.037 135 T CB 0.622 69.454 68.868 -0.060 0.000 1.006 135 T HN 0.273 nan 8.240 nan 0.000 0.468 136 F N 1.275 121.189 119.950 -0.059 0.000 2.496 136 F HA 0.524 5.053 4.527 0.002 0.000 0.341 136 F C -0.026 175.774 175.800 0.001 0.000 1.134 136 F CA -1.028 56.946 58.000 -0.045 0.000 0.968 136 F CB 1.272 40.240 39.000 -0.053 0.000 1.205 136 F HN 0.688 nan 8.300 nan 0.000 0.436 137 C N 2.905 122.294 119.300 0.149 0.000 2.322 137 C HA 0.843 5.305 4.460 0.003 0.000 0.324 137 C C 0.368 175.409 174.990 0.085 0.000 1.284 137 C CA -0.810 58.275 59.018 0.111 0.000 1.606 137 C CB 0.407 28.282 27.740 0.225 0.000 2.251 137 C HN 0.895 nan 8.230 nan 0.000 0.502 138 A N 4.630 127.428 122.820 -0.036 0.000 2.260 138 A HA 0.848 5.170 4.320 0.003 0.000 0.308 138 A C -0.585 177.027 177.584 0.047 0.000 1.254 138 A CA -0.239 51.839 52.037 0.068 0.000 0.874 138 A CB 0.111 19.035 19.000 -0.127 0.000 1.153 138 A HN 0.838 nan 8.150 nan 0.000 0.527 139 I N 2.265 123.018 120.570 0.305 0.000 2.499 139 I HA 0.352 4.523 4.170 0.003 0.000 0.288 139 I C 0.545 176.855 176.117 0.322 0.000 1.048 139 I CA -0.524 60.920 61.300 0.241 0.000 1.062 139 I CB 2.299 40.419 38.000 0.200 0.000 1.238 139 I HN 0.656 nan 8.210 nan 0.000 0.426 140 S N 3.510 119.384 115.700 0.290 0.000 2.652 140 S HA 0.190 4.662 4.470 0.003 0.000 0.270 140 S C 1.272 175.922 174.600 0.084 0.000 1.243 140 S CA -0.400 57.959 58.200 0.264 0.000 0.999 140 S CB 0.646 63.980 63.200 0.224 0.000 0.973 140 S HN 0.848 nan 8.310 nan 0.000 0.544 141 H N 0.611 119.697 119.070 0.028 0.000 2.489 141 H HA 0.053 4.610 4.556 0.002 0.000 0.295 141 H C 0.728 176.080 175.328 0.040 0.000 1.082 141 H CA 1.194 57.249 56.048 0.013 0.000 1.295 141 H CB -0.243 29.514 29.762 -0.008 0.000 1.380 141 H HN 0.628 nan 8.280 nan 0.000 0.548 142 K N 0.966 121.059 120.400 -0.513 0.000 2.504 142 K HA 0.026 4.347 4.320 0.003 0.000 0.199 142 K C 0.170 176.715 176.600 -0.092 0.000 1.028 142 K CA -0.077 56.023 56.287 -0.311 0.000 1.164 142 K CB 0.257 32.553 32.500 -0.341 0.000 0.877 142 K HN 0.198 nan 8.250 nan 0.000 0.508 143 K N -0.732 119.653 120.400 -0.026 0.000 3.130 143 K HA -0.202 4.119 4.320 0.003 0.000 0.282 143 K C -0.488 176.151 176.600 0.065 0.000 1.145 143 K CA 0.517 56.827 56.287 0.038 0.000 0.831 143 K CB -1.205 31.317 32.500 0.036 0.000 1.226 143 K HN 0.326 nan 8.250 nan 0.000 0.478 144 A N 1.000 123.856 122.820 0.060 0.000 2.309 144 A HA 0.326 4.648 4.320 0.003 0.000 0.290 144 A C -0.613 177.061 177.584 0.150 0.000 1.206 144 A CA -0.292 51.801 52.037 0.093 0.000 0.850 144 A CB 0.123 19.157 19.000 0.055 0.000 1.118 144 A HN 0.310 nan 8.150 nan 0.000 0.523 145 Y N 3.884 124.218 120.300 0.058 0.000 2.486 145 Y HA 0.336 4.888 4.550 0.002 0.000 0.348 145 Y C 0.544 176.496 175.900 0.088 0.000 1.000 145 Y CA -0.257 57.884 58.100 0.068 0.000 1.253 145 Y CB 0.468 38.945 38.460 0.028 0.000 1.140 145 Y HN 0.614 nan 8.280 nan 0.000 0.526 146 L N 5.344 126.384 121.223 -0.305 0.000 2.354 146 L HA 0.346 4.688 4.340 0.003 0.000 0.212 146 L C 1.356 178.109 176.870 -0.194 0.000 1.091 146 L CA 0.688 55.420 54.840 -0.180 0.000 0.828 146 L CB -0.396 41.566 42.059 -0.162 0.000 0.973 146 L HN 0.948 nan 8.230 nan 0.000 0.461 147 G N -1.027 107.468 108.800 -0.509 0.000 2.225 147 G HA2 0.325 4.286 3.960 0.003 0.000 0.203 147 G HA3 0.325 4.286 3.960 0.003 0.000 0.203 147 G C -0.317 174.505 174.900 -0.130 0.000 1.335 147 G CA -0.265 44.769 45.100 -0.111 0.000 1.183 147 G HN 0.485 nan 8.290 nan 0.000 0.488 148 G N -1.369 107.462 108.800 0.051 0.000 2.491 148 G HA2 0.708 4.670 3.960 0.003 0.000 0.183 148 G HA3 0.708 4.670 3.960 0.003 0.000 0.183 148 G C -0.561 174.386 174.900 0.080 0.000 1.221 148 G CA 1.331 46.458 45.100 0.045 0.000 0.996 148 G HN 2.537 nan 8.290 nan 0.000 0.474 149 A N -0.799 122.095 122.820 0.124 0.000 2.498 149 A HA 0.858 5.180 4.320 0.003 0.000 0.298 149 A C -1.158 176.544 177.584 0.198 0.000 1.075 149 A CA -0.548 51.551 52.037 0.104 0.000 0.714 149 A CB 1.342 20.326 19.000 -0.026 0.000 1.299 149 A HN 1.143 nan 8.150 nan 0.000 0.407 150 I N 1.997 122.652 120.570 0.141 0.000 2.448 150 I HA 0.319 4.491 4.170 0.003 0.000 0.281 150 I C -0.821 175.360 176.117 0.107 0.000 1.027 150 I CA -0.087 61.293 61.300 0.134 0.000 1.111 150 I CB 1.397 39.455 38.000 0.096 0.000 1.236 150 I HN 0.486 nan 8.210 nan 0.000 0.452 151 L N 7.683 128.991 121.223 0.141 0.000 2.360 151 L HA 0.563 4.905 4.340 0.003 0.000 0.271 151 L C -1.993 174.910 176.870 0.054 0.000 1.057 151 L CA -1.690 53.207 54.840 0.095 0.000 0.803 151 L CB 1.469 43.614 42.059 0.145 0.000 1.207 151 L HN 0.298 nan 8.230 nan 0.000 0.445 152 P HA 0.069 nan 4.420 nan 0.000 0.272 152 P C -0.198 177.104 177.300 0.003 0.000 1.230 152 P CA -0.279 62.831 63.100 0.018 0.000 0.788 152 P CB 0.521 32.229 31.700 0.013 0.000 0.949 153 G N 0.795 109.586 108.800 -0.016 0.000 2.684 153 G HA2 0.155 4.117 3.960 0.003 0.000 0.255 153 G HA3 0.155 4.117 3.960 0.003 0.000 0.255 153 G C 1.207 176.034 174.900 -0.121 0.000 1.219 153 G CA -0.608 44.455 45.100 -0.063 0.000 0.901 153 G HN 0.471 nan 8.290 nan 0.000 0.548 154 L N -0.823 120.239 121.223 -0.269 0.000 2.240 154 L HA 0.102 4.444 4.340 0.003 0.000 0.211 154 L C 2.824 179.521 176.870 -0.289 0.000 1.106 154 L CA 0.613 55.302 54.840 -0.251 0.000 0.793 154 L CB -0.502 41.394 42.059 -0.273 0.000 0.927 154 L HN 0.457 nan 8.230 nan 0.000 0.446 155 R N 1.281 121.517 120.500 -0.440 0.000 2.062 155 R HA -0.031 4.311 4.340 0.003 0.000 0.229 155 R C 2.215 178.467 176.300 -0.081 0.000 1.128 155 R CA 1.347 57.325 56.100 -0.203 0.000 0.960 155 R CB -0.607 29.637 30.300 -0.094 0.000 0.855 155 R HN 0.212 nan 8.270 nan 0.000 0.432 156 L N -0.035 121.145 121.223 -0.072 0.000 2.127 156 L HA -0.172 4.170 4.340 0.003 0.000 0.211 156 L C 2.015 178.872 176.870 -0.021 0.000 1.089 156 L CA 1.556 56.379 54.840 -0.029 0.000 0.757 156 L CB -0.226 41.823 42.059 -0.017 0.000 0.899 156 L HN 0.253 nan 8.230 nan 0.000 0.434 157 S N -0.603 115.079 115.700 -0.031 0.000 2.395 157 S HA -0.013 4.458 4.470 0.003 0.000 0.225 157 S C 2.032 176.633 174.600 0.000 0.000 1.027 157 S CA 0.892 59.087 58.200 -0.008 0.000 0.965 157 S CB 0.002 63.201 63.200 -0.000 0.000 0.812 157 S HN 0.490 nan 8.310 nan 0.000 0.482 158 A N 1.311 124.125 122.820 -0.009 0.000 2.067 158 A HA -0.010 4.311 4.320 0.003 0.000 0.217 158 A C 1.461 179.050 177.584 0.008 0.000 1.156 158 A CA 1.195 53.235 52.037 0.005 0.000 0.683 158 A CB -0.254 18.749 19.000 0.004 0.000 0.808 158 A HN 0.310 nan 8.150 nan 0.000 0.455 159 D N -0.480 119.922 120.400 0.003 0.000 2.277 159 D HA 0.209 4.850 4.640 0.003 0.000 0.209 159 D C 2.117 178.422 176.300 0.008 0.000 0.970 159 D CA 1.027 55.031 54.000 0.007 0.000 0.874 159 D CB -0.169 40.636 40.800 0.007 0.000 0.982 159 D HN 0.343 nan 8.370 nan 0.000 0.504 160 A N 0.470 123.294 122.820 0.006 0.000 1.933 160 A HA -0.094 4.228 4.320 0.003 0.000 0.218 160 A C 2.136 179.726 177.584 0.010 0.000 1.175 160 A CA 0.877 52.919 52.037 0.008 0.000 0.628 160 A CB -0.699 18.305 19.000 0.007 0.000 0.814 160 A HN 0.182 nan 8.150 nan 0.000 0.444 161 L N 0.259 121.489 121.223 0.013 0.000 1.994 161 L HA -0.191 4.150 4.340 0.003 0.000 0.208 161 L C 3.080 179.958 176.870 0.014 0.000 1.071 161 L CA 1.796 56.645 54.840 0.015 0.000 0.745 161 L CB -0.401 41.670 42.059 0.019 0.000 0.892 161 L HN 0.583 nan 8.230 nan 0.000 0.431 162 S N -0.881 114.827 115.700 0.014 0.000 2.402 162 S HA -0.220 4.252 4.470 0.003 0.000 0.229 162 S C 1.942 176.548 174.600 0.011 0.000 1.021 162 S CA 1.051 59.259 58.200 0.013 0.000 0.974 162 S CB -0.273 62.935 63.200 0.014 0.000 0.800 162 S HN 0.326 nan 8.310 nan 0.000 0.484 163 K N 1.615 122.021 120.400 0.010 0.000 2.103 163 K HA 0.065 4.386 4.320 0.003 0.000 0.204 163 K C 0.206 176.810 176.600 0.008 0.000 1.052 163 K CA 1.225 57.517 56.287 0.008 0.000 0.945 163 K CB -0.113 32.391 32.500 0.007 0.000 0.722 163 K HN 0.320 nan 8.250 nan 0.000 0.443 164 N N 0.428 119.133 118.700 0.008 0.000 2.380 164 N HA 0.085 4.827 4.740 0.003 0.000 0.255 164 N C -1.581 173.934 175.510 0.008 0.000 1.158 164 N CA 0.040 53.094 53.050 0.008 0.000 0.878 164 N CB 1.631 40.122 38.487 0.008 0.000 1.138 164 N HN -0.044 nan 8.380 nan 0.000 0.509 165 T N -0.471 114.088 114.554 0.009 0.000 2.971 165 T HA 0.650 5.001 4.350 0.003 0.000 0.304 165 T C 0.047 174.752 174.700 0.008 0.000 1.038 165 T CA -0.806 61.299 62.100 0.009 0.000 1.007 165 T CB 2.025 70.899 68.868 0.011 0.000 1.055 165 T HN 0.146 nan 8.240 nan 0.000 0.451 172 E N 4.131 124.350 120.200 0.031 0.000 2.313 172 E HA 0.450 4.802 4.350 0.003 0.000 0.276 172 E C -0.222 176.405 176.600 0.045 0.000 1.031 172 E CA -0.516 55.909 56.400 0.042 0.000 0.857 172 E CB 1.119 30.838 29.700 0.032 0.000 1.040 172 E HN 0.449 nan 8.360 nan 0.000 0.408 176 T N 2.602 116.525 114.554 -1.052 0.000 2.758 176 T HA 0.191 4.543 4.350 0.003 0.000 0.285 176 T C 0.590 175.172 174.700 -0.197 0.000 0.981 176 T CA -0.588 61.261 62.100 -0.420 0.000 0.965 176 T CB 1.658 70.434 68.868 -0.153 0.000 0.927 176 T HN 0.670 nan 8.240 nan 0.000 0.448 177 E N 1.935 122.118 120.200 -0.028 0.000 2.340 177 E HA 0.091 4.442 4.350 0.003 0.000 0.194 177 E C 0.102 176.807 176.600 0.175 0.000 0.996 177 E CA 0.070 56.524 56.400 0.091 0.000 0.869 177 E CB 0.479 30.190 29.700 0.018 0.000 0.835 177 E HN 0.481 nan 8.360 nan 0.000 0.493 178 S N 0.113 115.905 115.700 0.153 0.000 2.457 178 S HA 0.151 4.623 4.470 0.003 0.000 0.289 178 S C 0.776 175.450 174.600 0.123 0.000 1.163 178 S CA -0.635 57.626 58.200 0.102 0.000 1.078 178 S CB 1.954 65.189 63.200 0.057 0.000 0.987 178 S HN -0.001 nan 8.310 nan 0.000 0.482 179 V N 2.672 122.561 119.914 -0.040 0.000 2.575 179 V HA 0.064 4.185 4.120 0.003 0.000 0.242 179 V C 0.614 176.671 176.094 -0.062 0.000 1.045 179 V CA 0.514 62.704 62.300 -0.182 0.000 1.065 179 V CB -0.075 31.506 31.823 -0.404 0.000 0.717 179 V HN 0.642 nan 8.190 nan 0.000 0.467 180 V N 2.265 122.155 119.914 -0.039 0.000 2.389 180 V HA 0.580 4.702 4.120 0.003 0.000 0.264 180 V C 0.799 176.898 176.094 0.008 0.000 1.049 180 V CA -0.021 62.270 62.300 -0.015 0.000 0.932 180 V CB 0.326 32.138 31.823 -0.018 0.000 1.011 180 V HN 0.370 nan 8.190 nan 0.000 0.475 181 G N 4.579 113.390 108.800 0.018 0.000 2.372 181 G HA2 0.505 4.466 3.960 0.003 0.000 0.283 181 G HA3 0.505 4.466 3.960 0.003 0.000 0.283 181 G C 0.426 175.337 174.900 0.017 0.000 1.177 181 G CA -0.742 44.374 45.100 0.026 0.000 0.842 181 G HN 0.860 nan 8.290 nan 0.000 0.503 182 R N 0.692 121.202 120.500 0.016 0.000 2.629 182 R HA 0.440 4.782 4.340 0.003 0.000 0.386 182 R C 0.307 176.614 176.300 0.012 0.000 1.071 182 R CA -0.395 55.712 56.100 0.012 0.000 1.104 182 R CB 0.595 30.900 30.300 0.009 0.000 1.370 182 R HN 0.371 nan 8.270 nan 0.000 0.574 183 S N -0.840 114.870 115.700 0.016 0.000 2.596 183 S HA 0.250 4.721 4.470 0.003 0.000 0.270 183 S C 0.505 175.116 174.600 0.019 0.000 1.155 183 S CA -0.584 57.626 58.200 0.015 0.000 0.827 183 S CB 1.769 64.977 63.200 0.014 0.000 1.130 183 S HN 0.094 nan 8.310 nan 0.000 0.467 184 T N 2.460 117.025 114.554 0.017 0.000 2.821 184 T HA -0.039 4.312 4.350 0.003 0.000 0.267 184 T C 1.761 176.475 174.700 0.023 0.000 1.046 184 T CA 1.825 63.937 62.100 0.020 0.000 1.139 184 T CB -0.703 68.174 68.868 0.017 0.000 0.871 184 T HN 0.738 nan 8.240 nan 0.000 0.454 185 I N -0.266 120.317 120.570 0.021 0.000 3.291 185 I HA 0.237 4.409 4.170 0.003 0.000 0.279 185 I C 1.871 178.003 176.117 0.026 0.000 1.294 185 I CA 1.099 62.412 61.300 0.022 0.000 1.428 185 I CB -0.242 37.768 38.000 0.017 0.000 1.070 185 I HN 0.076 nan 8.210 nan 0.000 0.478 186 E N 0.575 120.793 120.200 0.028 0.000 2.244 186 E HA 0.040 4.392 4.350 0.003 0.000 0.196 186 E C 2.005 178.635 176.600 0.051 0.000 0.939 186 E CA 0.471 56.892 56.400 0.035 0.000 0.884 186 E CB 0.294 30.010 29.700 0.027 0.000 0.850 186 E HN 0.490 nan 8.360 nan 0.000 0.481 187 S N 0.725 116.453 115.700 0.046 0.000 2.453 187 S HA -0.032 4.440 4.470 0.003 0.000 0.231 187 S C 1.811 176.450 174.600 0.066 0.000 1.005 187 S CA 0.356 58.588 58.200 0.054 0.000 0.949 187 S CB 0.037 63.261 63.200 0.039 0.000 0.774 187 S HN 0.291 nan 8.310 nan 0.000 0.510 188 I N 1.914 122.518 120.570 0.057 0.000 2.500 188 I HA -0.181 3.990 4.170 0.003 0.000 0.252 188 I C 2.330 178.494 176.117 0.078 0.000 1.142 188 I CA 1.018 62.354 61.300 0.059 0.000 1.451 188 I CB -0.044 37.981 38.000 0.042 0.000 1.093 188 I HN 0.357 nan 8.210 nan 0.000 0.430 189 Q N -1.348 118.501 119.800 0.082 0.000 2.384 189 Q HA 0.080 4.422 4.340 0.003 0.000 0.207 189 Q C 1.805 177.903 176.000 0.164 0.000 0.904 189 Q CA 0.585 56.447 55.803 0.099 0.000 0.933 189 Q CB 0.137 28.907 28.738 0.054 0.000 1.077 189 Q HN 0.235 nan 8.270 nan 0.000 0.522 190 S N 1.313 117.122 115.700 0.182 0.000 2.395 190 S HA -0.006 4.466 4.470 0.003 0.000 0.225 190 S C 1.855 176.647 174.600 0.321 0.000 1.027 190 S CA 0.973 59.352 58.200 0.298 0.000 0.965 190 S CB -0.210 63.103 63.200 0.188 0.000 0.812 190 S HN 0.668 nan 8.310 nan 0.000 0.482 191 G N 1.384 110.301 108.800 0.195 0.000 2.414 191 G HA2 -0.127 3.834 3.960 0.003 0.000 0.215 191 G HA3 -0.127 3.834 3.960 0.003 0.000 0.215 191 G C 1.468 176.470 174.900 0.170 0.000 1.188 191 G CA 0.840 46.037 45.100 0.161 0.000 0.783 191 G HN 0.381 nan 8.290 nan 0.000 0.537 192 V N -0.184 119.820 119.914 0.151 0.000 2.295 192 V HA -0.192 3.930 4.120 0.003 0.000 0.246 192 V C 2.296 178.495 176.094 0.175 0.000 1.049 192 V CA 1.935 64.317 62.300 0.137 0.000 1.024 192 V CB -0.621 31.264 31.823 0.104 0.000 0.648 192 V HN 0.458 nan 8.190 nan 0.000 0.447 193 Y N -0.212 120.121 120.300 0.055 0.000 2.133 193 Y HA -0.239 4.313 4.550 0.002 0.000 0.287 193 Y C 2.280 178.162 175.900 -0.030 0.000 1.134 193 Y CA 1.790 59.866 58.100 -0.039 0.000 1.133 193 Y CB -0.384 37.925 38.460 -0.252 0.000 0.987 193 Y HN 0.325 nan 8.280 nan 0.000 0.502 194 Y N -0.681 119.715 120.300 0.161 0.000 2.516 194 Y HA 0.094 4.645 4.550 0.002 0.000 0.291 194 Y C 2.445 178.371 175.900 0.043 0.000 1.131 194 Y CA 0.746 58.892 58.100 0.077 0.000 1.281 194 Y CB -0.675 37.862 38.460 0.127 0.000 1.013 194 Y HN 0.172 nan 8.280 nan 0.000 0.554 195 G N -1.009 107.895 108.800 0.174 0.000 2.395 195 G HA2 -0.179 3.782 3.960 0.003 0.000 0.214 195 G HA3 -0.179 3.782 3.960 0.003 0.000 0.214 195 G C 1.700 176.640 174.900 0.066 0.000 1.177 195 G CA 0.971 46.138 45.100 0.110 0.000 0.794 195 G HN 0.294 nan 8.290 nan 0.000 0.532 196 V N 0.738 120.688 119.914 0.060 0.000 2.951 196 V HA 0.159 4.281 4.120 0.003 0.000 0.255 196 V C 2.369 178.422 176.094 -0.069 0.000 1.088 196 V CA 0.626 62.947 62.300 0.035 0.000 1.109 196 V CB 0.010 31.894 31.823 0.102 0.000 0.724 196 V HN 0.320 nan 8.190 nan 0.000 0.471 197 L N 0.435 121.608 121.223 -0.083 0.000 2.046 197 L HA -0.025 4.316 4.340 0.003 0.000 0.208 197 L C 2.168 179.014 176.870 -0.040 0.000 1.077 197 L CA 2.423 57.187 54.840 -0.127 0.000 0.747 197 L CB -1.111 40.876 42.059 -0.119 0.000 0.896 197 L HN 0.463 nan 8.230 nan 0.000 0.432 198 G N -1.909 106.900 108.800 0.015 0.000 2.838 198 G HA2 0.066 4.028 3.960 0.003 0.000 0.210 198 G HA3 0.066 4.028 3.960 0.003 0.000 0.210 198 G C 1.602 176.501 174.900 -0.002 0.000 1.153 198 G CA 0.538 45.653 45.100 0.025 0.000 0.778 198 G HN 0.519 nan 8.290 nan 0.000 0.539 199 A N 0.449 123.265 122.820 -0.007 0.000 1.858 199 A HA -0.071 4.251 4.320 0.003 0.000 0.216 199 A C 2.529 180.067 177.584 -0.077 0.000 1.190 199 A CA 1.747 53.763 52.037 -0.037 0.000 0.617 199 A CB -1.071 17.930 19.000 0.001 0.000 0.827 199 A HN 0.376 nan 8.150 nan 0.000 0.443 200 C N -0.544 118.774 119.300 0.030 0.000 2.413 200 C HA -0.094 4.368 4.460 0.003 0.000 0.276 200 C C 2.704 177.720 174.990 0.043 0.000 1.248 200 C CA 1.313 60.416 59.018 0.142 0.000 1.742 200 C CB -1.137 26.713 27.740 0.184 0.000 2.017 200 C HN 0.604 nan 8.230 nan 0.000 0.481 201 K N 0.431 120.841 120.400 0.016 0.000 2.097 201 K HA -0.196 4.126 4.320 0.003 0.000 0.206 201 K C 2.000 178.601 176.600 0.001 0.000 1.049 201 K CA 1.644 57.942 56.287 0.019 0.000 0.933 201 K CB -0.169 32.345 32.500 0.023 0.000 0.717 201 K HN 0.447 nan 8.250 nan 0.000 0.442 202 E N 0.774 120.953 120.200 -0.035 0.000 2.028 202 E HA -0.115 4.237 4.350 0.003 0.000 0.190 202 E C 1.822 178.365 176.600 -0.097 0.000 0.984 202 E CA 0.752 57.122 56.400 -0.051 0.000 0.800 202 E CB -0.058 29.604 29.700 -0.063 0.000 0.758 202 E HN -0.014 nan 8.360 nan 0.000 0.448 203 L N 0.785 121.874 121.223 -0.224 0.000 2.012 203 L HA -0.162 4.179 4.340 0.003 0.000 0.210 203 L C 2.402 179.160 176.870 -0.188 0.000 1.073 203 L CA 1.557 56.173 54.840 -0.374 0.000 0.748 203 L CB -1.118 40.328 42.059 -1.022 0.000 0.891 203 L HN 0.327 nan 8.230 nan 0.000 0.431 204 I N -0.274 120.259 120.570 -0.063 0.000 2.118 204 I HA -0.393 3.779 4.170 0.003 0.000 0.241 204 I C 2.645 178.812 176.117 0.084 0.000 1.070 204 I CA 1.850 63.188 61.300 0.065 0.000 1.327 204 I CB -0.225 37.829 38.000 0.091 0.000 1.034 204 I HN 0.447 nan 8.210 nan 0.000 0.405 205 Q N 0.270 120.121 119.800 0.085 0.000 2.378 205 Q HA -0.093 4.249 4.340 0.003 0.000 0.205 205 Q C 2.086 178.205 176.000 0.199 0.000 0.954 205 Q CA 0.714 56.620 55.803 0.171 0.000 0.901 205 Q CB -0.060 28.791 28.738 0.189 0.000 0.981 205 Q HN 0.373 nan 8.270 nan 0.000 0.483 206 R N 0.455 121.010 120.500 0.092 0.000 2.100 206 R HA 0.131 4.473 4.340 0.003 0.000 0.220 206 R C 2.149 178.464 176.300 0.024 0.000 1.091 206 R CA 0.862 56.997 56.100 0.058 0.000 0.986 206 R CB -0.207 30.082 30.300 -0.019 0.000 0.888 206 R HN 0.366 nan 8.270 nan 0.000 0.444 207 I N -0.010 120.562 120.570 0.004 0.000 2.252 207 I HA -0.283 3.889 4.170 0.003 0.000 0.245 207 I C 2.594 178.716 176.117 0.008 0.000 1.102 207 I CA 1.208 62.486 61.300 -0.036 0.000 1.385 207 I CB -0.469 37.536 38.000 0.009 0.000 1.064 207 I HN 0.291 nan 8.210 nan 0.000 0.414 208 H N -0.117 118.962 119.070 0.014 0.000 2.457 208 H HA -0.218 4.339 4.556 0.002 0.000 0.297 208 H C 1.800 177.035 175.328 -0.154 0.000 1.092 208 H CA 1.901 57.956 56.048 0.012 0.000 1.309 208 H CB 0.186 29.870 29.762 -0.129 0.000 1.382 208 H HN 0.504 nan 8.280 nan 0.000 0.535 209 H N -1.160 117.889 119.070 -0.035 0.000 2.615 209 H HA 0.107 4.665 4.556 0.002 0.000 0.275 209 H C 2.091 177.361 175.328 -0.096 0.000 0.981 209 H CA 0.148 56.129 56.048 -0.112 0.000 1.252 209 H CB 0.676 30.382 29.762 -0.093 0.000 1.447 209 H HN 0.311 nan 8.280 nan 0.000 0.498 210 E N 0.555 120.754 120.200 -0.001 0.000 2.076 210 E HA -0.015 4.336 4.350 0.003 0.000 0.190 210 E C 2.000 178.504 176.600 -0.159 0.000 0.979 210 E CA 0.842 57.200 56.400 -0.069 0.000 0.807 210 E CB 0.161 29.814 29.700 -0.078 0.000 0.761 210 E HN 0.415 nan 8.360 nan 0.000 0.454 211 A N 0.054 122.683 122.820 -0.319 0.000 1.956 211 A HA 0.060 4.381 4.320 0.003 0.000 0.212 211 A C 1.371 178.617 177.584 -0.563 0.000 1.188 211 A CA 0.485 52.166 52.037 -0.594 0.000 0.675 211 A CB -0.106 18.266 19.000 -1.047 0.000 0.845 211 A HN 0.169 nan 8.150 nan 0.000 0.455 212 F N 0.596 120.548 119.950 0.004 0.000 2.688 212 F HA 0.146 4.674 4.527 0.002 0.000 0.310 212 F C 0.892 176.662 175.800 -0.050 0.000 1.098 212 F CA 0.068 58.073 58.000 0.008 0.000 1.228 212 F CB 0.049 39.085 39.000 0.060 0.000 1.042 212 F HN 0.435 nan 8.300 nan 0.000 0.557 213 N N 0.329 119.058 118.700 0.047 0.000 2.628 213 N HA -0.293 4.448 4.740 0.003 0.000 0.247 213 N C 1.004 176.520 175.510 0.009 0.000 1.157 213 N CA 0.730 53.801 53.050 0.036 0.000 0.729 213 N CB -1.658 36.855 38.487 0.043 0.000 1.083 213 N HN 0.655 nan 8.380 nan 0.000 0.554 214 G N -1.385 107.297 108.800 -0.197 0.000 2.184 214 G HA2 -0.200 3.761 3.960 0.003 0.000 0.206 214 G HA3 -0.200 3.761 3.960 0.003 0.000 0.206 214 G C -0.330 174.512 174.900 -0.097 0.000 0.995 214 G CA 0.171 45.110 45.100 -0.269 0.000 0.651 214 G HN 0.563 nan 8.290 nan 0.000 0.511 215 D N 0.601 121.003 120.400 0.003 0.000 2.360 215 D HA 0.457 5.099 4.640 0.003 0.000 0.242 215 D C 0.883 177.266 176.300 0.138 0.000 1.184 215 D CA 0.051 54.092 54.000 0.068 0.000 0.930 215 D CB 0.362 41.195 40.800 0.056 0.000 1.161 215 D HN 0.231 nan 8.370 nan 0.000 0.447 216 Q N 0.435 120.262 119.800 0.045 0.000 2.244 216 Q HA 0.247 4.588 4.340 0.003 0.000 0.276 216 Q C -0.042 175.913 176.000 -0.074 0.000 1.122 216 Q CA 0.237 56.043 55.803 0.005 0.000 0.920 216 Q CB 0.002 28.725 28.738 -0.025 0.000 1.186 216 Q HN 0.364 nan 8.270 nan 0.000 0.393 217 I N -1.041 119.462 120.570 -0.110 0.000 3.205 217 I HA 0.737 4.909 4.170 0.003 0.000 0.310 217 I C -0.826 175.187 176.117 -0.173 0.000 1.089 217 I CA -1.481 59.691 61.300 -0.212 0.000 1.023 217 I CB 1.092 38.951 38.000 -0.236 0.000 1.269 217 I HN 0.358 nan 8.210 nan 0.000 0.512 218 L N 2.031 123.148 121.223 -0.177 0.000 2.422 218 L HA 0.620 4.961 4.340 0.003 0.000 0.264 218 L C -1.229 175.575 176.870 -0.110 0.000 0.984 218 L CA -0.240 54.508 54.840 -0.153 0.000 0.819 218 L CB 2.023 43.948 42.059 -0.222 0.000 1.330 218 L HN 0.526 nan 8.230 nan 0.000 0.410 219 I N 4.866 125.405 120.570 -0.052 0.000 2.389 219 I HA 0.407 4.578 4.170 0.003 0.000 0.288 219 I C -1.097 175.051 176.117 0.052 0.000 0.999 219 I CA -0.631 60.685 61.300 0.026 0.000 1.129 219 I CB 1.628 39.684 38.000 0.092 0.000 1.288 219 I HN 0.300 nan 8.210 nan 0.000 0.444 220 L N 5.770 127.003 121.223 0.016 0.000 2.334 220 L HA 0.800 5.141 4.340 0.003 0.000 0.276 220 L C -0.096 176.735 176.870 -0.065 0.000 1.014 220 L CA -0.269 54.570 54.840 -0.002 0.000 0.815 220 L CB 1.874 43.938 42.059 0.009 0.000 1.268 220 L HN 0.714 nan 8.230 nan 0.000 0.428 221 A N 1.686 124.389 122.820 -0.195 0.000 2.335 221 A HA 0.756 5.078 4.320 0.003 0.000 0.304 221 A C -0.496 177.008 177.584 -0.134 0.000 1.118 221 A CA -0.413 51.460 52.037 -0.272 0.000 0.757 221 A CB 1.514 19.985 19.000 -0.881 0.000 1.188 221 A HN 0.573 nan 8.150 nan 0.000 0.460 222 T N 0.802 115.356 114.554 0.000 0.000 2.926 222 T HA 0.846 5.197 4.350 0.003 0.000 0.289 222 T C 0.096 174.868 174.700 0.120 0.000 1.054 222 T CA 0.719 62.847 62.100 0.046 0.000 1.015 222 T CB 1.422 70.323 68.868 0.054 0.000 1.167 222 T HN 2.632 nan 8.240 nan 0.000 0.526 223 G N 0.043 108.895 108.800 0.086 0.000 2.570 223 G HA2 0.192 4.153 3.960 0.003 0.000 0.686 223 G HA3 0.192 4.153 3.960 0.003 0.000 0.686 223 G C 0.675 175.582 174.900 0.011 0.000 1.257 223 G CA 0.018 45.176 45.100 0.095 0.000 0.846 223 G HN 1.220 nan 8.290 nan 0.000 0.627 224 G N -0.965 107.766 108.800 -0.116 0.000 2.534 224 G HA2 0.244 4.206 3.960 0.003 0.000 0.217 224 G HA3 0.244 4.206 3.960 0.003 0.000 0.217 224 G C 1.027 175.647 174.900 -0.467 0.000 1.128 224 G CA 1.342 46.222 45.100 -0.367 0.000 0.784 224 G HN 0.595 nan 8.290 nan 0.000 0.542 225 F N 0.236 120.231 119.950 0.074 0.000 2.647 225 F HA 0.477 5.005 4.527 0.002 0.000 0.300 225 F C 2.143 177.848 175.800 -0.158 0.000 1.106 225 F CA -0.087 57.941 58.000 0.046 0.000 1.313 225 F CB 0.675 39.790 39.000 0.191 0.000 1.007 225 F HN 0.146 nan 8.300 nan 0.000 0.536 226 A N -0.503 122.260 122.820 -0.096 0.000 1.930 226 A HA -0.072 4.250 4.320 0.003 0.000 0.215 226 A C 2.265 179.777 177.584 -0.120 0.000 1.176 226 A CA 1.487 53.301 52.037 -0.371 0.000 0.632 226 A CB -0.617 18.306 19.000 -0.128 0.000 0.819 226 A HN 0.226 nan 8.150 nan 0.000 0.445 227 S N -0.152 115.513 115.700 -0.059 0.000 2.474 227 S HA -0.034 4.438 4.470 0.003 0.000 0.235 227 S C 1.379 175.937 174.600 -0.069 0.000 0.997 227 S CA 0.791 58.984 58.200 -0.011 0.000 0.949 227 S CB -0.300 62.878 63.200 -0.036 0.000 0.766 227 S HN 0.402 nan 8.310 nan 0.000 0.517 228 L N 0.065 121.172 121.223 -0.192 0.000 2.551 228 L HA 0.109 4.451 4.340 0.003 0.000 0.228 228 L C 0.157 176.645 176.870 -0.637 0.000 1.153 228 L CA 1.150 55.748 54.840 -0.403 0.000 0.851 228 L CB -0.336 41.419 42.059 -0.507 0.000 0.959 228 L HN 0.258 nan 8.230 nan 0.000 0.451 229 F N -2.715 117.224 119.950 -0.018 0.000 2.841 229 F HA 0.201 4.729 4.527 0.002 0.000 0.358 229 F C 1.229 176.952 175.800 -0.129 0.000 1.261 229 F CA -0.577 57.394 58.000 -0.048 0.000 1.233 229 F CB -0.075 38.879 39.000 -0.076 0.000 1.008 229 F HN -0.107 nan 8.300 nan 0.000 0.507 230 D N 0.401 120.821 120.400 0.032 0.000 2.347 230 D HA -0.076 4.565 4.640 0.003 0.000 0.213 230 D C 2.254 178.500 176.300 -0.090 0.000 0.985 230 D CA 0.904 54.884 54.000 -0.034 0.000 0.879 230 D CB 0.461 41.286 40.800 0.042 0.000 0.919 230 D HN 0.122 nan 8.370 nan 0.000 0.526 231 K N -0.219 120.151 120.400 -0.050 0.000 2.168 231 K HA 0.039 4.360 4.320 0.003 0.000 0.201 231 K C 1.608 178.188 176.600 -0.034 0.000 1.049 231 K CA 0.867 57.135 56.287 -0.032 0.000 0.974 231 K CB 0.094 32.594 32.500 0.001 0.000 0.792 231 K HN -0.131 nan 8.250 nan 0.000 0.463 232 Q N 0.103 119.897 119.800 -0.011 0.000 2.482 232 Q HA 0.232 4.573 4.340 0.003 0.000 0.209 232 Q C 0.246 176.222 176.000 -0.039 0.000 0.961 232 Q CA 0.986 56.798 55.803 0.014 0.000 0.945 232 Q CB 0.384 29.174 28.738 0.087 0.000 1.012 232 Q HN 0.558 nan 8.270 nan 0.000 0.515 233 G N 0.330 109.058 108.800 -0.121 0.000 2.256 233 G HA2 -0.273 3.689 3.960 0.003 0.000 0.272 233 G HA3 -0.273 3.689 3.960 0.003 0.000 0.272 233 G C 0.320 175.144 174.900 -0.126 0.000 1.076 233 G CA 0.368 45.389 45.100 -0.133 0.000 0.882 233 G HN 0.346 nan 8.290 nan 0.000 0.497 234 L N -0.619 120.481 121.223 -0.205 0.000 2.168 234 L HA 0.403 4.745 4.340 0.003 0.000 0.203 234 L C 1.291 178.172 176.870 0.018 0.000 1.078 234 L CA 1.604 56.399 54.840 -0.075 0.000 0.780 234 L CB -0.180 41.873 42.059 -0.010 0.000 0.939 234 L HN 0.617 nan 8.230 nan 0.000 0.451 235 Y N -4.558 115.770 120.300 0.045 0.000 2.602 235 Y HA 0.474 5.026 4.550 0.002 0.000 0.342 235 Y C 0.676 176.570 175.900 -0.009 0.000 1.029 235 Y CA -1.248 56.872 58.100 0.032 0.000 1.080 235 Y CB 0.234 38.739 38.460 0.074 0.000 1.284 235 Y HN -0.187 nan 8.280 nan 0.000 0.485 236 D N -0.947 119.567 120.400 0.190 0.000 2.201 236 D HA -0.024 4.618 4.640 0.003 0.000 0.209 236 D C -0.187 176.096 176.300 -0.028 0.000 0.961 236 D CA 1.308 55.335 54.000 0.046 0.000 0.861 236 D CB 0.235 41.066 40.800 0.051 0.000 0.997 236 D HN 0.534 nan 8.370 nan 0.000 0.486 237 H N -0.094 119.054 119.070 0.131 0.000 2.600 237 H HA 0.340 4.897 4.556 0.002 0.000 0.357 237 H C -0.977 174.406 175.328 0.092 0.000 1.106 237 H CA -0.736 55.370 56.048 0.097 0.000 1.193 237 H CB 2.731 32.467 29.762 -0.045 0.000 1.594 237 H HN -0.067 nan 8.280 nan 0.000 0.526 238 L N 4.362 125.706 121.223 0.201 0.000 2.297 238 L HA 0.245 4.587 4.340 0.003 0.000 0.277 238 L C -1.058 175.875 176.870 0.105 0.000 1.040 238 L CA -0.493 54.389 54.840 0.070 0.000 0.867 238 L CB 0.339 42.481 42.059 0.139 0.000 1.244 238 L HN 0.309 nan 8.230 nan 0.000 0.433 239 V N 7.672 127.639 119.914 0.087 0.000 2.275 239 V HA 0.362 4.484 4.120 0.003 0.000 0.272 239 V C -1.442 174.700 176.094 0.080 0.000 1.028 239 V CA -0.869 61.499 62.300 0.114 0.000 0.810 239 V CB 0.904 32.822 31.823 0.157 0.000 1.043 239 V HN 0.613 nan 8.190 nan 0.000 0.453 240 P HA -0.023 nan 4.420 nan 0.000 0.225 240 P C 0.355 177.730 177.300 0.125 0.000 1.156 240 P CA 0.963 64.104 63.100 0.068 0.000 0.787 240 P CB 0.493 32.221 31.700 0.046 0.000 0.802 241 D N -0.440 120.034 120.400 0.124 0.000 2.615 241 D HA 0.089 4.731 4.640 0.003 0.000 0.236 241 D C 1.392 177.766 176.300 0.123 0.000 1.233 241 D CA -0.347 53.735 54.000 0.137 0.000 0.829 241 D CB 0.378 41.224 40.800 0.076 0.000 1.024 241 D HN 0.022 nan 8.370 nan 0.000 0.490 242 L N 0.645 121.936 121.223 0.115 0.000 2.083 242 L HA -0.133 4.208 4.340 0.003 0.000 0.209 242 L C 2.161 179.077 176.870 0.076 0.000 1.083 242 L CA 1.376 56.274 54.840 0.097 0.000 0.752 242 L CB -0.321 41.792 42.059 0.091 0.000 0.899 242 L HN -0.015 nan 8.230 nan 0.000 0.433 243 V N -0.865 119.099 119.914 0.082 0.000 2.515 243 V HA -0.234 3.887 4.120 0.003 0.000 0.250 243 V C 2.233 178.343 176.094 0.027 0.000 1.058 243 V CA 1.808 64.143 62.300 0.058 0.000 1.064 243 V CB -0.097 31.778 31.823 0.087 0.000 0.675 243 V HN 0.454 nan 8.190 nan 0.000 0.461 244 L N -1.071 120.171 121.223 0.032 0.000 2.209 244 L HA -0.073 4.268 4.340 0.003 0.000 0.207 244 L C 2.547 179.439 176.870 0.037 0.000 1.094 244 L CA 0.961 55.821 54.840 0.034 0.000 0.790 244 L CB -0.433 41.638 42.059 0.021 0.000 0.932 244 L HN 0.321 nan 8.230 nan 0.000 0.447 245 Q N 0.093 119.931 119.800 0.065 0.000 2.084 245 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 245 Q C 2.254 178.155 176.000 -0.164 0.000 0.978 245 Q CA 1.567 57.327 55.803 -0.072 0.000 0.844 245 Q CB -0.340 28.412 28.738 0.023 0.000 0.898 245 Q HN 0.565 nan 8.270 nan 0.000 0.426 246 G N 0.332 109.083 108.800 -0.082 0.000 2.484 246 G HA2 -0.131 3.831 3.960 0.003 0.000 0.218 246 G HA3 -0.131 3.831 3.960 0.003 0.000 0.218 246 G C 1.347 176.200 174.900 -0.079 0.000 1.130 246 G CA 0.218 45.269 45.100 -0.082 0.000 0.784 246 G HN 0.194 nan 8.290 nan 0.000 0.543 247 I N -0.237 120.294 120.570 -0.066 0.000 2.202 247 I HA -0.080 4.092 4.170 0.003 0.000 0.242 247 I C 2.816 178.863 176.117 -0.117 0.000 1.091 247 I CA 0.783 62.073 61.300 -0.016 0.000 1.368 247 I CB -0.207 37.792 38.000 -0.003 0.000 1.058 247 I HN 0.055 nan 8.210 nan 0.000 0.410 248 R N 0.612 120.955 120.500 -0.262 0.000 2.096 248 R HA -0.174 4.167 4.340 0.003 0.000 0.235 248 R C 2.243 178.320 176.300 -0.373 0.000 1.127 248 R CA 1.404 57.262 56.100 -0.404 0.000 0.968 248 R CB -0.058 29.807 30.300 -0.726 0.000 0.861 248 R HN 0.208 nan 8.270 nan 0.000 0.440 249 L N 0.110 121.132 121.223 -0.335 0.000 2.109 249 L HA -0.020 4.322 4.340 0.003 0.000 0.207 249 L C 2.378 179.083 176.870 -0.274 0.000 1.086 249 L CA 1.792 56.436 54.840 -0.327 0.000 0.760 249 L CB -1.079 40.779 42.059 -0.335 0.000 0.910 249 L HN 0.187 nan 8.230 nan 0.000 0.437 250 A N -0.894 121.793 122.820 -0.222 0.000 1.968 250 A HA -0.023 4.298 4.320 0.003 0.000 0.217 250 A C 2.477 179.666 177.584 -0.658 0.000 1.169 250 A CA 1.397 53.317 52.037 -0.194 0.000 0.638 250 A CB -0.580 18.479 19.000 0.098 0.000 0.812 250 A HN 0.359 nan 8.150 nan 0.000 0.446 251 A N -0.658 121.616 122.820 -0.911 0.000 1.873 251 A HA -0.102 4.220 4.320 0.003 0.000 0.215 251 A C 2.222 179.390 177.584 -0.693 0.000 1.186 251 A CA 1.801 53.054 52.037 -1.306 0.000 0.616 251 A CB -0.528 18.033 19.000 -0.733 0.000 0.823 251 A HN 0.496 nan 8.150 nan 0.000 0.442 252 M N -1.028 118.303 119.600 -0.448 0.000 2.106 252 M HA -0.199 4.282 4.480 0.003 0.000 0.259 252 M C 2.203 178.358 176.300 -0.241 0.000 1.068 252 M CA 1.936 57.058 55.300 -0.296 0.000 1.100 252 M CB -0.286 32.156 32.600 -0.263 0.000 1.351 252 M HN 0.456 nan 8.290 nan 0.000 0.404 253 M N -0.881 118.573 119.600 -0.244 0.000 2.374 253 M HA -0.152 4.330 4.480 0.003 0.000 0.264 253 M C 0.655 176.869 176.300 -0.144 0.000 1.067 253 M CA 1.044 56.248 55.300 -0.160 0.000 1.103 253 M CB -0.189 32.338 32.600 -0.121 0.000 1.402 253 M HN 0.266 nan 8.290 nan 0.000 0.444 254 N N -0.614 117.952 118.700 -0.224 0.000 2.235 254 N HA 0.100 4.841 4.740 0.003 0.000 0.231 254 N C 0.110 175.546 175.510 -0.122 0.000 1.177 254 N CA 0.129 53.099 53.050 -0.135 0.000 0.874 254 N CB 1.155 39.612 38.487 -0.050 0.000 1.097 254 N HN 0.147 nan 8.380 nan 0.000 0.518 255 T N 0.000 114.462 114.554 -0.154 0.000 3.816 255 T HA 0.000 4.351 4.350 0.003 0.000 0.228 255 T CA 0.000 62.034 62.100 -0.111 0.000 1.349 255 T CB 0.000 68.779 68.868 -0.148 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658