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 1lxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDKSAFVHP TAIVEEGASI GANAHIGPFC IVGPHVEIGE GTVLKSHVVV DATA SEQUENCE NGHTKIGRDN EIYQFASIGE VNQDLKYAGE PTRVEIGDRN RIRESVTIHR DATA SEQUENCE GTVQGGGLTK VGSDNLLMIN AHIAHDCTVG NRCILANNAT LAGHVSVDDF DATA SEQUENCE AIIGGMTAVH QFCIIGAHVM VGGCSGVAQD VPPYVIAQGN HATPFGVNIE DATA SEQUENCE GLKRRGFSRE AITAIRNAYK LIYRSGKTLD EVKPEIAELA ETYPEVKAFT DATA SEQUENCE DFFARSTRGL IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 1.370 121.922 120.570 -0.028 0.000 2.466 2 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 2 I C -0.914 175.185 176.117 -0.030 0.000 1.026 2 I CA -0.671 60.609 61.300 -0.034 0.000 1.078 2 I CB 2.049 40.017 38.000 -0.053 0.000 1.249 2 I HN 0.610 nan 8.210 nan 0.000 0.429 3 D N 5.308 125.695 120.400 -0.022 0.000 2.487 3 D HA 0.006 4.646 4.640 -0.000 0.000 0.243 3 D C 1.172 177.461 176.300 -0.017 0.000 1.154 3 D CA 0.402 54.394 54.000 -0.014 0.000 0.876 3 D CB 0.984 41.782 40.800 -0.003 0.000 1.161 3 D HN 0.425 nan 8.370 nan 0.000 0.478 4 K N 1.109 121.501 120.400 -0.013 0.000 2.211 4 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 4 K C 1.713 178.313 176.600 -0.001 0.000 1.047 4 K CA 1.103 57.382 56.287 -0.013 0.000 0.935 4 K CB -0.147 32.347 32.500 -0.009 0.000 0.728 4 K HN 0.363 nan 8.250 nan 0.000 0.452 5 S N 0.515 116.219 115.700 0.007 0.000 2.528 5 S HA 0.168 4.638 4.470 -0.000 0.000 0.219 5 S C 0.912 175.536 174.600 0.039 0.000 0.985 5 S CA -0.268 57.945 58.200 0.023 0.000 0.914 5 S CB 0.010 63.223 63.200 0.021 0.000 0.776 5 S HN 0.269 nan 8.310 nan 0.000 0.526 6 A N 1.634 124.466 122.820 0.020 0.000 2.388 6 A HA 0.564 4.883 4.320 -0.000 0.000 0.257 6 A C -0.567 177.028 177.584 0.018 0.000 1.095 6 A CA -0.476 51.575 52.037 0.022 0.000 0.791 6 A CB -0.183 18.808 19.000 -0.014 0.000 1.029 6 A HN 0.554 nan 8.150 nan 0.000 0.489 7 F N 3.486 123.356 119.950 -0.133 0.000 2.391 7 F HA 0.531 5.058 4.527 -0.000 0.000 0.359 7 F C -0.547 175.076 175.800 -0.295 0.000 1.122 7 F CA -0.541 57.319 58.000 -0.233 0.000 1.120 7 F CB 1.221 40.000 39.000 -0.367 0.000 1.142 7 F HN 0.232 nan 8.300 nan 0.000 0.483 8 V N 6.750 125.943 119.914 -1.202 0.000 2.349 8 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 8 V C -0.082 175.342 176.094 -1.118 0.000 1.014 8 V CA -0.799 60.960 62.300 -0.902 0.000 0.826 8 V CB 0.803 32.352 31.823 -0.457 0.000 1.009 8 V HN 0.673 nan 8.190 nan 0.000 0.431 9 H N 8.293 126.795 119.070 -0.946 0.000 3.004 9 H HA 0.076 4.632 4.556 -0.000 0.000 0.316 9 H C -1.602 173.504 175.328 -0.370 0.000 1.014 9 H CA -1.065 54.664 56.048 -0.530 0.000 1.454 9 H CB 1.896 31.557 29.762 -0.169 0.000 1.472 9 H HN 0.365 nan 8.280 nan 0.000 0.571 10 P HA -0.205 nan 4.420 nan 0.000 0.218 10 P C 1.426 178.626 177.300 -0.167 0.000 1.152 10 P CA 2.445 65.287 63.100 -0.430 0.000 0.857 10 P CB -0.087 31.351 31.700 -0.437 0.000 0.787 11 T N -3.443 111.141 114.554 0.050 0.000 2.995 11 T HA 0.179 4.529 4.350 -0.000 0.000 0.269 11 T C 1.069 175.783 174.700 0.023 0.000 1.091 11 T CA 0.437 62.586 62.100 0.080 0.000 1.128 11 T CB -0.892 67.919 68.868 -0.095 0.000 0.891 11 T HN 0.135 nan 8.240 nan 0.000 0.492 12 A N 1.110 123.920 122.820 -0.017 0.000 2.386 12 A HA 0.589 4.909 4.320 -0.000 0.000 0.246 12 A C 0.058 177.617 177.584 -0.041 0.000 1.089 12 A CA -0.386 51.621 52.037 -0.050 0.000 0.790 12 A CB -0.142 18.804 19.000 -0.090 0.000 1.042 12 A HN 0.583 nan 8.150 nan 0.000 0.497 13 I N 1.513 122.067 120.570 -0.027 0.000 2.420 13 I HA 0.268 4.438 4.170 -0.000 0.000 0.282 13 I C -0.885 175.207 176.117 -0.042 0.000 1.019 13 I CA -0.428 60.855 61.300 -0.028 0.000 1.130 13 I CB 1.707 39.705 38.000 -0.003 0.000 1.262 13 I HN 0.277 nan 8.210 nan 0.000 0.454 14 V N 5.579 125.457 119.914 -0.061 0.000 2.427 14 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 14 V C 0.357 176.412 176.094 -0.064 0.000 1.034 14 V CA -0.806 61.456 62.300 -0.065 0.000 0.893 14 V CB 1.439 33.214 31.823 -0.079 0.000 0.982 14 V HN 0.559 nan 8.190 nan 0.000 0.452 15 E N 2.492 122.651 120.200 -0.070 0.000 2.319 15 E HA 0.257 4.607 4.350 -0.000 0.000 0.268 15 E C -0.174 176.374 176.600 -0.087 0.000 1.050 15 E CA -0.439 55.912 56.400 -0.082 0.000 0.878 15 E CB 1.439 31.075 29.700 -0.106 0.000 1.066 15 E HN 0.643 nan 8.360 nan 0.000 0.406 16 E N -0.156 119.994 120.200 -0.082 0.000 2.366 16 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 16 E C 0.565 177.113 176.600 -0.086 0.000 1.015 16 E CA 0.604 56.961 56.400 -0.072 0.000 0.906 16 E CB 0.333 29.998 29.700 -0.057 0.000 0.979 16 E HN 0.798 nan 8.360 nan 0.000 0.443 17 G N 2.684 111.446 108.800 -0.065 0.000 2.316 17 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.203 17 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.203 17 G C 0.273 175.147 174.900 -0.043 0.000 0.999 17 G CA -0.225 44.844 45.100 -0.051 0.000 0.649 17 G HN 0.781 nan 8.290 nan 0.000 0.489 18 A N 0.751 123.534 122.820 -0.062 0.000 2.524 18 A HA 0.611 4.931 4.320 -0.000 0.000 0.250 18 A C 0.766 178.333 177.584 -0.029 0.000 1.078 18 A CA 1.330 53.339 52.037 -0.046 0.000 0.761 18 A CB 0.397 19.362 19.000 -0.058 0.000 1.012 18 A HN 1.761 nan 8.150 nan 0.000 0.500 19 S N 3.269 118.962 115.700 -0.012 0.000 2.433 19 S HA 0.643 5.113 4.470 -0.000 0.000 0.310 19 S C -0.534 174.062 174.600 -0.008 0.000 1.097 19 S CA -0.589 57.607 58.200 -0.007 0.000 1.103 19 S CB -0.022 63.183 63.200 0.007 0.000 0.992 19 S HN 0.508 nan 8.310 nan 0.000 0.469 20 I N 4.307 124.869 120.570 -0.014 0.000 2.418 20 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 20 I C 1.098 177.211 176.117 -0.007 0.000 1.008 20 I CA -0.976 60.316 61.300 -0.013 0.000 1.104 20 I CB 1.725 39.707 38.000 -0.029 0.000 1.264 20 I HN 0.805 nan 8.210 nan 0.000 0.438 21 G N 3.984 112.786 108.800 0.003 0.000 2.667 21 G HA2 0.450 4.410 3.960 -0.000 0.000 0.250 21 G HA3 0.450 4.410 3.960 -0.000 0.000 0.250 21 G C 0.190 175.096 174.900 0.011 0.000 1.212 21 G CA -0.344 44.761 45.100 0.007 0.000 0.874 21 G HN 0.786 nan 8.290 nan 0.000 0.561 22 A N 0.602 123.429 122.820 0.012 0.000 2.520 22 A HA 0.298 4.618 4.320 -0.000 0.000 0.235 22 A C 1.235 178.835 177.584 0.028 0.000 1.065 22 A CA 0.351 52.398 52.037 0.016 0.000 0.764 22 A CB -0.106 18.902 19.000 0.014 0.000 1.002 22 A HN 1.023 nan 8.150 nan 0.000 0.502 23 N N -1.564 117.158 118.700 0.036 0.000 2.693 23 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 23 N C 0.328 175.882 175.510 0.073 0.000 1.119 23 N CA 1.168 54.250 53.050 0.054 0.000 0.717 23 N CB -1.453 37.058 38.487 0.040 0.000 1.071 23 N HN 1.115 nan 8.380 nan 0.000 0.555 24 A N -0.178 122.683 122.820 0.068 0.000 2.259 24 A HA 0.493 4.813 4.320 -0.000 0.000 0.278 24 A C 0.217 177.897 177.584 0.160 0.000 1.107 24 A CA -0.059 52.030 52.037 0.086 0.000 0.828 24 A CB 0.752 19.781 19.000 0.049 0.000 1.111 24 A HN 0.394 nan 8.150 nan 0.000 0.498 25 H N 0.522 119.627 119.070 0.057 0.000 3.018 25 H HA 0.398 4.954 4.556 -0.000 0.000 0.334 25 H C -1.815 173.570 175.328 0.094 0.000 0.983 25 H CA -0.592 55.528 56.048 0.120 0.000 1.363 25 H CB 0.903 30.706 29.762 0.069 0.000 1.668 25 H HN 0.418 nan 8.280 nan 0.000 0.513 26 I N 4.710 125.261 120.570 -0.030 0.000 2.359 26 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 26 I C 1.259 177.382 176.117 0.011 0.000 1.018 26 I CA -0.336 60.960 61.300 -0.007 0.000 1.173 26 I CB 0.857 38.796 38.000 -0.102 0.000 1.326 26 I HN 0.584 nan 8.210 nan 0.000 0.462 27 G N 7.756 116.623 108.800 0.112 0.000 2.621 27 G HA2 0.457 4.416 3.960 -0.000 0.000 0.271 27 G HA3 0.457 4.416 3.960 -0.000 0.000 0.271 27 G C -2.657 172.120 174.900 -0.205 0.000 1.236 27 G CA -0.925 44.205 45.100 0.050 0.000 0.958 27 G HN 0.320 nan 8.290 nan 0.000 0.512 28 P HA 0.112 nan 4.420 nan 0.000 0.268 28 P C -0.324 176.503 177.300 -0.789 0.000 1.208 28 P CA -0.078 62.369 63.100 -1.088 0.000 0.777 28 P CB 0.028 30.677 31.700 -1.752 0.000 0.875 29 F N -2.585 117.221 119.950 -0.241 0.000 3.079 29 F HA -0.242 4.285 4.527 -0.000 0.000 0.274 29 F C 0.453 176.167 175.800 -0.143 0.000 0.940 29 F CA -0.168 57.705 58.000 -0.213 0.000 0.932 29 F CB -2.745 36.019 39.000 -0.394 0.000 0.891 29 F HN 0.173 nan 8.300 nan 0.000 0.722 30 C N 0.872 120.162 119.300 -0.018 0.000 2.349 30 C HA 0.851 5.311 4.460 -0.000 0.000 0.361 30 C C 0.812 175.816 174.990 0.022 0.000 1.189 30 C CA -0.955 58.069 59.018 0.010 0.000 2.155 30 C CB 1.663 29.391 27.740 -0.021 0.000 2.336 30 C HN 0.334 nan 8.230 nan 0.000 0.540 31 I N 1.580 122.168 120.570 0.030 0.000 2.499 31 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 31 I C -0.986 175.134 176.117 0.006 0.000 1.048 31 I CA -0.284 61.027 61.300 0.018 0.000 1.062 31 I CB 1.627 39.648 38.000 0.034 0.000 1.238 31 I HN 0.236 nan 8.210 nan 0.000 0.426 32 V N 4.986 124.891 119.914 -0.015 0.000 2.444 32 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 32 V C 0.702 176.771 176.094 -0.041 0.000 1.022 32 V CA -0.588 61.698 62.300 -0.022 0.000 0.850 32 V CB 1.630 33.434 31.823 -0.031 0.000 0.992 32 V HN 0.883 nan 8.190 nan 0.000 0.426 33 G N 5.114 113.888 108.800 -0.044 0.000 2.667 33 G HA2 0.329 4.289 3.960 -0.000 0.000 0.250 33 G HA3 0.329 4.289 3.960 -0.000 0.000 0.250 33 G C -1.181 173.639 174.900 -0.133 0.000 1.212 33 G CA -0.752 44.297 45.100 -0.085 0.000 0.874 33 G HN 0.578 nan 8.290 nan 0.000 0.561 34 P HA -0.033 nan 4.420 nan 0.000 0.229 34 P C 0.434 177.529 177.300 -0.342 0.000 1.160 34 P CA 1.204 64.108 63.100 -0.327 0.000 0.777 34 P CB 0.112 31.518 31.700 -0.490 0.000 0.814 35 H N -1.664 117.337 119.070 -0.115 0.000 2.505 35 H HA 0.228 4.784 4.556 -0.000 0.000 0.286 35 H C 0.290 175.573 175.328 -0.074 0.000 1.072 35 H CA -0.664 55.307 56.048 -0.129 0.000 1.141 35 H CB 0.323 29.863 29.762 -0.370 0.000 1.550 35 H HN -0.120 nan 8.280 nan 0.000 0.547 36 V N 1.173 121.099 119.914 0.020 0.000 2.686 36 V HA 0.118 4.238 4.120 -0.000 0.000 0.295 36 V C 0.311 176.420 176.094 0.025 0.000 1.057 36 V CA -0.268 62.045 62.300 0.023 0.000 1.012 36 V CB 1.810 33.633 31.823 0.001 0.000 1.006 36 V HN 0.394 nan 8.190 nan 0.000 0.477 37 E N 3.271 123.489 120.200 0.030 0.000 2.283 37 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 37 E C -1.394 175.218 176.600 0.020 0.000 0.893 37 E CA -0.334 56.081 56.400 0.025 0.000 0.798 37 E CB 1.895 31.615 29.700 0.033 0.000 1.242 37 E HN 0.543 nan 8.360 nan 0.000 0.414 38 I N 2.638 123.216 120.570 0.013 0.000 2.362 38 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 38 I C 0.879 177.004 176.117 0.013 0.000 0.994 38 I CA -0.426 60.883 61.300 0.013 0.000 1.158 38 I CB 1.624 39.630 38.000 0.010 0.000 1.315 38 I HN 0.488 nan 8.210 nan 0.000 0.451 39 G N 4.435 113.244 108.800 0.015 0.000 2.667 39 G HA2 0.122 4.082 3.960 -0.000 0.000 0.250 39 G HA3 0.122 4.082 3.960 -0.000 0.000 0.250 39 G C -0.155 174.755 174.900 0.017 0.000 1.212 39 G CA -0.412 44.697 45.100 0.015 0.000 0.874 39 G HN 0.644 nan 8.290 nan 0.000 0.561 40 E N -0.704 119.506 120.200 0.016 0.000 2.481 40 E HA 0.266 4.615 4.350 -0.000 0.000 0.263 40 E C 1.444 178.057 176.600 0.022 0.000 0.992 40 E CA 1.013 57.424 56.400 0.019 0.000 0.938 40 E CB 0.183 29.892 29.700 0.015 0.000 0.933 40 E HN 0.924 nan 8.360 nan 0.000 0.453 41 G N 3.206 112.023 108.800 0.030 0.000 2.233 41 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.270 41 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.270 41 G C 0.303 175.221 174.900 0.029 0.000 1.011 41 G CA 0.779 45.897 45.100 0.031 0.000 0.762 41 G HN 0.501 nan 8.290 nan 0.000 0.511 42 T N -0.414 114.161 114.554 0.035 0.000 2.909 42 T HA 0.566 4.916 4.350 -0.000 0.000 0.286 42 T C 0.160 174.887 174.700 0.045 0.000 1.002 42 T CA -0.248 61.869 62.100 0.029 0.000 1.074 42 T CB 2.267 71.150 68.868 0.024 0.000 0.984 42 T HN 0.348 nan 8.240 nan 0.000 0.495 43 V N 3.801 123.728 119.914 0.021 0.000 2.656 43 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 43 V C -1.001 175.086 176.094 -0.011 0.000 1.051 43 V CA -0.823 61.490 62.300 0.021 0.000 0.893 43 V CB 1.849 33.633 31.823 -0.066 0.000 0.999 43 V HN 0.596 nan 8.190 nan 0.000 0.426 44 L N 5.618 126.860 121.223 0.031 0.000 2.337 44 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 44 L C 1.370 178.226 176.870 -0.023 0.000 1.018 44 L CA 0.021 54.858 54.840 -0.005 0.000 0.876 44 L CB 1.172 43.241 42.059 0.017 0.000 1.236 44 L HN 0.521 nan 8.230 nan 0.000 0.436 45 K N 1.214 121.530 120.400 -0.140 0.000 2.032 45 K HA -0.123 4.197 4.320 -0.000 0.000 0.218 45 K C 0.575 177.107 176.600 -0.113 0.000 1.054 45 K CA 1.685 57.861 56.287 -0.185 0.000 0.941 45 K CB -0.073 32.227 32.500 -0.334 0.000 0.720 45 K HN 0.750 nan 8.250 nan 0.000 0.449 46 S N -2.606 113.030 115.700 -0.107 0.000 2.727 46 S HA 0.134 4.604 4.470 -0.000 0.000 0.275 46 S C -1.109 173.461 174.600 -0.051 0.000 0.995 46 S CA -0.499 57.628 58.200 -0.123 0.000 0.893 46 S CB 0.281 63.393 63.200 -0.147 0.000 1.135 46 S HN 0.468 nan 8.310 nan 0.000 0.460 47 H N -1.620 117.437 119.070 -0.022 0.000 2.604 47 H HA -0.059 4.497 4.556 -0.000 0.000 0.321 47 H C -0.161 175.156 175.328 -0.019 0.000 1.132 47 H CA 0.899 56.953 56.048 0.010 0.000 1.129 47 H CB -2.228 27.488 29.762 -0.076 0.000 1.526 47 H HN 0.805 nan 8.280 nan 0.000 0.415 48 V N -0.094 119.874 119.914 0.091 0.000 2.769 48 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 48 V C 0.336 176.481 176.094 0.086 0.000 1.061 48 V CA -0.981 61.368 62.300 0.081 0.000 0.931 48 V CB 2.645 34.489 31.823 0.036 0.000 1.010 48 V HN 0.095 nan 8.190 nan 0.000 0.433 49 V N 3.835 123.806 119.914 0.094 0.000 2.407 49 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 49 V C -0.570 175.561 176.094 0.063 0.000 1.018 49 V CA -0.456 61.891 62.300 0.078 0.000 0.842 49 V CB 1.828 33.706 31.823 0.092 0.000 0.996 49 V HN 0.652 nan 8.190 nan 0.000 0.426 50 V N 5.032 124.972 119.914 0.042 0.000 2.407 50 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 50 V C -0.331 175.775 176.094 0.020 0.000 1.018 50 V CA -0.622 61.698 62.300 0.034 0.000 0.842 50 V CB 1.373 33.212 31.823 0.027 0.000 0.996 50 V HN 1.039 nan 8.190 nan 0.000 0.426 51 N N 2.994 121.709 118.700 0.024 0.000 3.157 51 N HA 0.906 5.646 4.740 -0.000 0.000 0.291 51 N C 0.091 175.612 175.510 0.019 0.000 1.515 51 N CA 0.071 53.128 53.050 0.012 0.000 0.807 51 N CB 1.436 39.930 38.487 0.012 0.000 1.672 51 N HN 1.199 nan 8.380 nan 0.000 0.592 52 G N -1.176 107.631 108.800 0.013 0.000 2.642 52 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.231 52 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.231 52 G C -1.232 173.642 174.900 -0.044 0.000 1.338 52 G CA -0.204 44.908 45.100 0.019 0.000 0.883 52 G HN 1.004 nan 8.290 nan 0.000 0.570 53 H N 1.048 120.157 119.070 0.064 0.000 2.788 53 H HA 0.549 5.105 4.556 -0.000 0.000 0.254 53 H C 0.190 175.540 175.328 0.037 0.000 1.541 53 H CA 0.639 56.711 56.048 0.040 0.000 1.295 53 H CB 0.432 30.174 29.762 -0.033 0.000 1.592 53 H HN 0.539 nan 8.280 nan 0.000 0.545 54 T N 2.979 117.596 114.554 0.105 0.000 2.807 54 T HA 0.253 4.603 4.350 -0.000 0.000 0.279 54 T C -0.122 174.614 174.700 0.059 0.000 0.993 54 T CA -1.047 61.097 62.100 0.073 0.000 0.970 54 T CB 1.661 70.560 68.868 0.052 0.000 0.950 54 T HN 0.244 nan 8.240 nan 0.000 0.441 55 K N 3.991 124.421 120.400 0.049 0.000 2.339 55 K HA 0.517 4.837 4.320 -0.000 0.000 0.264 55 K C -1.295 175.321 176.600 0.026 0.000 0.986 55 K CA -0.667 55.642 56.287 0.037 0.000 0.866 55 K CB 0.642 33.164 32.500 0.036 0.000 1.103 55 K HN 0.649 nan 8.250 nan 0.000 0.441 56 I N 3.225 123.809 120.570 0.023 0.000 2.436 56 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 56 I C 1.115 177.241 176.117 0.015 0.000 1.010 56 I CA -1.002 60.308 61.300 0.018 0.000 1.098 56 I CB 2.031 40.043 38.000 0.020 0.000 1.266 56 I HN 0.670 nan 8.210 nan 0.000 0.434 57 G N 5.630 114.437 108.800 0.011 0.000 2.447 57 G HA2 0.237 4.197 3.960 -0.000 0.000 0.269 57 G HA3 0.237 4.197 3.960 -0.000 0.000 0.269 57 G C -0.057 174.850 174.900 0.011 0.000 1.455 57 G CA -0.448 44.657 45.100 0.009 0.000 1.061 57 G HN 0.756 nan 8.290 nan 0.000 0.545 58 R N -1.764 118.742 120.500 0.010 0.000 2.720 58 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 58 R C -0.793 175.513 176.300 0.010 0.000 0.991 58 R CA -0.350 55.756 56.100 0.011 0.000 1.010 58 R CB 1.153 31.459 30.300 0.011 0.000 1.141 58 R HN 0.360 nan 8.270 nan 0.000 0.494 59 D N -0.106 120.301 120.400 0.012 0.000 2.837 59 D HA -0.161 4.479 4.640 -0.000 0.000 0.230 59 D C -0.863 175.444 176.300 0.011 0.000 1.152 59 D CA 0.957 54.963 54.000 0.010 0.000 0.736 59 D CB -0.883 39.922 40.800 0.008 0.000 1.084 59 D HN 0.626 nan 8.370 nan 0.000 0.429 60 N N 0.701 119.409 118.700 0.014 0.000 2.495 60 N HA 0.330 5.070 4.740 -0.000 0.000 0.280 60 N C -0.071 175.449 175.510 0.018 0.000 1.168 60 N CA -0.058 53.003 53.050 0.019 0.000 0.978 60 N CB 1.358 39.857 38.487 0.019 0.000 1.191 60 N HN 0.143 nan 8.380 nan 0.000 0.497 61 E N 1.290 121.512 120.200 0.037 0.000 2.218 61 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 61 E C -1.224 175.424 176.600 0.080 0.000 0.879 61 E CA -0.413 56.003 56.400 0.027 0.000 0.762 61 E CB 1.072 30.819 29.700 0.079 0.000 1.166 61 E HN 0.420 nan 8.360 nan 0.000 0.415 62 I N 4.585 125.156 120.570 0.001 0.000 2.439 62 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 62 I C -1.023 175.083 176.117 -0.018 0.000 1.021 62 I CA -0.751 60.589 61.300 0.066 0.000 1.091 62 I CB 0.856 38.884 38.000 0.047 0.000 1.242 62 I HN 0.498 nan 8.210 nan 0.000 0.439 63 Y N 3.874 124.168 120.300 -0.010 0.000 2.307 63 Y HA 0.265 4.815 4.550 -0.000 0.000 0.324 63 Y C 0.517 176.387 175.900 -0.051 0.000 1.238 63 Y CA -0.665 57.418 58.100 -0.029 0.000 1.280 63 Y CB 0.683 39.135 38.460 -0.014 0.000 1.248 63 Y HN 0.492 nan 8.280 nan 0.000 0.508 64 Q N 1.793 121.580 119.800 -0.022 0.000 2.568 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.367 64 Q C -0.815 175.056 176.000 -0.215 0.000 1.138 64 Q CA 0.880 56.494 55.803 -0.316 0.000 1.109 64 Q CB -0.341 28.049 28.738 -0.580 0.000 1.138 64 Q HN 0.663 nan 8.270 nan 0.000 0.419 65 F N -2.896 117.130 119.950 0.127 0.000 2.746 65 F HA -0.258 4.269 4.527 -0.000 0.000 0.315 65 F C 0.548 176.399 175.800 0.085 0.000 0.666 65 F CA 0.422 58.473 58.000 0.084 0.000 1.381 65 F CB -2.120 36.902 39.000 0.036 0.000 1.739 65 F HN 0.682 nan 8.300 nan 0.000 0.322 66 A N 0.266 123.208 122.820 0.203 0.000 2.304 66 A HA 0.744 5.064 4.320 -0.000 0.000 0.271 66 A C 0.626 178.299 177.584 0.147 0.000 1.091 66 A CA 0.386 52.517 52.037 0.157 0.000 0.812 66 A CB 1.094 20.167 19.000 0.123 0.000 1.056 66 A HN 0.958 nan 8.150 nan 0.000 0.489 67 S N 1.504 117.286 115.700 0.136 0.000 2.775 67 S HA 0.577 5.047 4.470 -0.000 0.000 0.277 67 S C -1.014 173.667 174.600 0.135 0.000 1.156 67 S CA -0.573 57.709 58.200 0.138 0.000 1.081 67 S CB -0.091 63.204 63.200 0.158 0.000 1.054 67 S HN 0.526 nan 8.310 nan 0.000 0.482 68 I N 3.881 124.512 120.570 0.102 0.000 2.389 68 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 68 I C 1.194 177.354 176.117 0.072 0.000 0.999 68 I CA -0.420 60.931 61.300 0.086 0.000 1.129 68 I CB 1.315 39.352 38.000 0.061 0.000 1.288 68 I HN 1.019 nan 8.210 nan 0.000 0.444 69 G N 4.242 113.088 108.800 0.076 0.000 2.175 69 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.244 69 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.244 69 G C 0.249 175.159 174.900 0.016 0.000 0.982 69 G CA -0.070 45.060 45.100 0.049 0.000 0.641 69 G HN 0.635 nan 8.290 nan 0.000 0.527 70 E N 0.456 120.670 120.200 0.025 0.000 2.458 70 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 70 E C 1.062 177.500 176.600 -0.271 0.000 1.097 70 E CA 0.070 56.414 56.400 -0.093 0.000 0.973 70 E CB 0.558 30.203 29.700 -0.092 0.000 0.963 70 E HN 0.453 nan 8.360 nan 0.000 0.451 71 V N 3.533 123.266 119.914 -0.301 0.000 2.843 71 V HA 0.023 4.143 4.120 -0.000 0.000 0.305 71 V C 0.441 176.168 176.094 -0.613 0.000 1.065 71 V CA 0.339 62.408 62.300 -0.385 0.000 1.116 71 V CB 0.601 32.316 31.823 -0.180 0.000 0.968 71 V HN 0.882 nan 8.190 nan 0.000 0.487 72 N N 3.024 121.373 118.700 -0.585 0.000 2.458 72 N HA 0.230 4.970 4.740 -0.000 0.000 0.271 72 N C 0.011 175.446 175.510 -0.125 0.000 1.210 72 N CA -0.644 52.215 53.050 -0.317 0.000 0.978 72 N CB 0.610 39.026 38.487 -0.118 0.000 1.206 72 N HN 0.576 nan 8.380 nan 0.000 0.536 73 Q N -1.234 118.621 119.800 0.092 0.000 2.322 73 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 73 Q C -0.616 175.428 176.000 0.073 0.000 0.923 73 Q CA 0.002 55.862 55.803 0.094 0.000 0.949 73 Q CB -0.072 28.745 28.738 0.132 0.000 1.039 73 Q HN 0.580 nan 8.270 nan 0.000 0.496 74 D N 0.376 120.781 120.400 0.010 0.000 2.382 74 D HA 0.022 4.662 4.640 -0.000 0.000 0.245 74 D C 0.718 177.050 176.300 0.053 0.000 1.120 74 D CA 0.110 54.101 54.000 -0.016 0.000 0.890 74 D CB 1.187 41.859 40.800 -0.213 0.000 1.201 74 D HN 0.131 nan 8.370 nan 0.000 0.433 75 L N 3.103 124.358 121.223 0.055 0.000 2.313 75 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 75 L C 2.163 179.066 176.870 0.056 0.000 1.119 75 L CA 0.641 55.515 54.840 0.057 0.000 0.809 75 L CB -0.010 42.077 42.059 0.048 0.000 0.933 75 L HN 0.308 nan 8.230 nan 0.000 0.449 76 K N -0.677 119.757 120.400 0.056 0.000 2.243 76 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 76 K C 0.453 177.079 176.600 0.043 0.000 1.051 76 K CA 0.118 56.430 56.287 0.042 0.000 0.970 76 K CB -0.000 32.526 32.500 0.044 0.000 0.755 76 K HN 0.023 nan 8.250 nan 0.000 0.465 77 Y N 1.315 121.584 120.300 -0.051 0.000 2.610 77 Y HA 0.026 4.576 4.550 -0.000 0.000 0.332 77 Y C 0.363 176.245 175.900 -0.030 0.000 1.201 77 Y CA -0.288 57.781 58.100 -0.051 0.000 1.465 77 Y CB 0.638 39.053 38.460 -0.075 0.000 1.283 77 Y HN 0.016 nan 8.280 nan 0.000 0.563 78 A N 4.038 126.271 122.820 -0.978 0.000 2.585 78 A HA 0.496 4.816 4.320 -0.000 0.000 0.281 78 A C 0.910 178.085 177.584 -0.682 0.000 0.945 78 A CA 0.121 51.789 52.037 -0.615 0.000 1.031 78 A CB -0.748 18.064 19.000 -0.313 0.000 1.221 78 A HN 1.763 nan 8.150 nan 0.000 0.496 79 G N -0.022 108.082 108.800 -1.161 0.000 2.141 79 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.231 79 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.231 79 G C -0.277 174.479 174.900 -0.240 0.000 0.984 79 G CA 0.152 45.041 45.100 -0.352 0.000 0.660 79 G HN 0.608 nan 8.290 nan 0.000 0.525 80 E N 1.097 121.030 120.200 -0.446 0.000 2.373 80 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 80 E C -1.955 174.723 176.600 0.129 0.000 1.032 80 E CA -1.629 54.713 56.400 -0.096 0.000 0.889 80 E CB 0.706 30.354 29.700 -0.086 0.000 0.984 80 E HN 0.169 nan 8.360 nan 0.000 0.425 81 P HA -0.019 nan 4.420 nan 0.000 0.231 81 P C -0.583 176.678 177.300 -0.066 0.000 1.756 81 P CA -0.149 62.964 63.100 0.022 0.000 0.990 81 P CB -0.715 30.871 31.700 -0.189 0.000 1.973 82 T N -0.209 114.408 114.554 0.105 0.000 2.788 82 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 82 T C 0.450 175.192 174.700 0.069 0.000 1.007 82 T CA -0.576 61.562 62.100 0.064 0.000 1.005 82 T CB 1.363 70.297 68.868 0.109 0.000 1.012 82 T HN 0.103 nan 8.240 nan 0.000 0.530 83 R N -0.607 119.916 120.500 0.039 0.000 2.923 83 R HA 0.813 5.153 4.340 -0.000 0.000 0.252 83 R C -1.307 175.016 176.300 0.038 0.000 1.130 83 R CA -1.037 55.096 56.100 0.055 0.000 1.043 83 R CB 2.026 32.342 30.300 0.028 0.000 1.205 83 R HN 0.502 nan 8.270 nan 0.000 0.495 84 V N 1.002 120.942 119.914 0.043 0.000 2.711 84 V HA 0.300 4.419 4.120 -0.000 0.000 0.304 84 V C -1.114 174.994 176.094 0.024 0.000 1.097 84 V CA -0.804 61.511 62.300 0.025 0.000 0.906 84 V CB 1.906 33.746 31.823 0.029 0.000 1.015 84 V HN 0.715 nan 8.190 nan 0.000 0.427 85 E N 4.714 124.920 120.200 0.009 0.000 2.199 85 E HA 0.704 5.054 4.350 -0.000 0.000 0.265 85 E C -1.374 175.225 176.600 -0.002 0.000 0.882 85 E CA -0.616 55.789 56.400 0.008 0.000 0.759 85 E CB 3.012 32.715 29.700 0.005 0.000 1.148 85 E HN 0.546 nan 8.360 nan 0.000 0.412 86 I N 1.922 122.493 120.570 0.002 0.000 2.498 86 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 86 I C 0.874 176.989 176.117 -0.004 0.000 1.032 86 I CA -0.584 60.713 61.300 -0.005 0.000 1.073 86 I CB 1.935 39.935 38.000 0.000 0.000 1.251 86 I HN 0.624 nan 8.210 nan 0.000 0.426 87 G N 4.285 113.078 108.800 -0.012 0.000 2.608 87 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 87 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 87 G C -0.601 174.295 174.900 -0.007 0.000 1.572 87 G CA -0.075 45.018 45.100 -0.012 0.000 1.064 87 G HN 0.586 nan 8.290 nan 0.000 0.556 88 D N -1.310 119.084 120.400 -0.010 0.000 2.490 88 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 88 D C 0.155 176.451 176.300 -0.007 0.000 1.053 88 D CA -0.702 53.295 54.000 -0.004 0.000 0.914 88 D CB 1.714 42.513 40.800 -0.002 0.000 1.431 88 D HN 0.445 nan 8.370 nan 0.000 0.483 89 R N -0.341 120.159 120.500 0.000 0.000 3.776 89 R HA -0.117 4.223 4.340 -0.000 0.000 0.312 89 R C -0.223 176.078 176.300 0.002 0.000 1.181 89 R CA 0.386 56.488 56.100 0.002 0.000 0.836 89 R CB -1.511 28.788 30.300 -0.002 0.000 1.324 89 R HN 0.450 nan 8.270 nan 0.000 0.501 90 N N 0.939 119.642 118.700 0.005 0.000 2.463 90 N HA 0.272 5.012 4.740 -0.000 0.000 0.270 90 N C -0.183 175.346 175.510 0.031 0.000 1.205 90 N CA -0.199 52.855 53.050 0.006 0.000 0.974 90 N CB 0.802 39.289 38.487 0.001 0.000 1.197 90 N HN 0.103 nan 8.380 nan 0.000 0.504 91 R N 1.147 121.667 120.500 0.032 0.000 2.371 91 R HA 0.472 4.812 4.340 -0.000 0.000 0.312 91 R C -0.678 175.656 176.300 0.056 0.000 0.980 91 R CA -0.360 55.782 56.100 0.070 0.000 0.867 91 R CB 0.835 31.165 30.300 0.050 0.000 1.163 91 R HN 0.471 nan 8.270 nan 0.000 0.492 92 I N 3.871 124.506 120.570 0.110 0.000 2.354 92 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 92 I C 0.469 176.670 176.117 0.141 0.000 1.007 92 I CA -0.827 60.526 61.300 0.088 0.000 1.167 92 I CB 0.835 38.886 38.000 0.084 0.000 1.320 92 I HN 0.271 nan 8.210 nan 0.000 0.458 93 R N 3.654 124.163 120.500 0.016 0.000 2.652 93 R HA 0.247 4.587 4.340 -0.000 0.000 0.271 93 R C -0.025 176.306 176.300 0.050 0.000 1.129 93 R CA -0.718 55.336 56.100 -0.077 0.000 1.200 93 R CB 0.406 30.592 30.300 -0.189 0.000 1.146 93 R HN 0.470 nan 8.270 nan 0.000 0.581 94 E N 0.385 120.613 120.200 0.046 0.000 2.467 94 E HA -0.057 4.293 4.350 -0.000 0.000 0.264 94 E C 0.273 176.955 176.600 0.137 0.000 1.020 94 E CA 0.831 57.323 56.400 0.153 0.000 0.945 94 E CB 0.134 29.942 29.700 0.180 0.000 0.942 94 E HN 0.605 nan 8.360 nan 0.000 0.449 95 S N -1.672 114.150 115.700 0.205 0.000 3.257 95 S HA -0.206 4.264 4.470 -0.000 0.000 0.300 95 S C 0.504 175.167 174.600 0.105 0.000 1.275 95 S CA 0.653 58.947 58.200 0.157 0.000 1.023 95 S CB -2.232 61.029 63.200 0.102 0.000 1.180 95 S HN 0.310 nan 8.310 nan 0.000 0.660 96 V N 2.496 122.468 119.914 0.096 0.000 2.924 96 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 96 V C 0.954 177.093 176.094 0.076 0.000 1.073 96 V CA 0.599 62.938 62.300 0.066 0.000 1.098 96 V CB 1.327 33.177 31.823 0.044 0.000 1.000 96 V HN 0.666 nan 8.190 nan 0.000 0.484 97 T N 2.626 117.212 114.554 0.052 0.000 2.881 97 T HA 0.763 5.113 4.350 -0.000 0.000 0.290 97 T C -0.810 173.825 174.700 -0.108 0.000 1.000 97 T CA -0.408 61.718 62.100 0.043 0.000 0.978 97 T CB 1.282 70.219 68.868 0.115 0.000 0.997 97 T HN 0.364 nan 8.240 nan 0.000 0.443 98 I N 2.845 123.400 120.570 -0.025 0.000 2.476 98 I HA 0.312 4.482 4.170 -0.000 0.000 0.281 98 I C -0.200 176.003 176.117 0.144 0.000 1.040 98 I CA -0.811 60.454 61.300 -0.058 0.000 1.094 98 I CB 1.374 39.356 38.000 -0.029 0.000 1.219 98 I HN 0.674 nan 8.210 nan 0.000 0.450 99 H N 5.075 124.097 119.070 -0.080 0.000 2.472 99 H HA 0.409 4.965 4.556 -0.000 0.000 0.335 99 H C 0.043 175.330 175.328 -0.068 0.000 1.136 99 H CA -1.080 54.938 56.048 -0.051 0.000 1.264 99 H CB 1.447 31.205 29.762 -0.007 0.000 1.486 99 H HN 0.535 nan 8.280 nan 0.000 0.517 100 R N 1.832 122.343 120.500 0.019 0.000 2.643 100 R HA 0.208 4.548 4.340 -0.000 0.000 0.270 100 R C 0.361 176.633 176.300 -0.047 0.000 1.061 100 R CA -0.276 55.805 56.100 -0.031 0.000 1.107 100 R CB 0.353 30.613 30.300 -0.067 0.000 0.999 100 R HN 0.633 nan 8.270 nan 0.000 0.460 101 G N 0.691 109.484 108.800 -0.012 0.000 2.631 101 G HA2 0.232 4.192 3.960 -0.000 0.000 0.271 101 G HA3 0.232 4.192 3.960 -0.000 0.000 0.271 101 G C -0.497 174.407 174.900 0.007 0.000 1.302 101 G CA -0.130 44.978 45.100 0.014 0.000 1.002 101 G HN 0.819 nan 8.290 nan 0.000 0.519 102 T N -2.847 111.737 114.554 0.051 0.000 2.829 102 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 102 T C 1.357 176.126 174.700 0.114 0.000 0.999 102 T CA 0.003 62.158 62.100 0.091 0.000 0.983 102 T CB 1.582 70.469 68.868 0.032 0.000 0.968 102 T HN 1.218 nan 8.240 nan 0.000 0.446 103 V N 1.615 121.602 119.914 0.121 0.000 2.392 103 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 103 V C 2.152 178.302 176.094 0.094 0.000 1.059 103 V CA 1.820 64.169 62.300 0.083 0.000 1.051 103 V CB -1.227 30.628 31.823 0.053 0.000 0.658 103 V HN 0.863 nan 8.190 nan 0.000 0.455 104 Q N 2.046 121.913 119.800 0.111 0.000 2.020 104 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 104 Q C 2.423 178.544 176.000 0.200 0.000 0.982 104 Q CA 2.194 58.078 55.803 0.134 0.000 0.838 104 Q CB -1.357 27.462 28.738 0.134 0.000 0.899 104 Q HN 0.691 nan 8.270 nan 0.000 0.423 105 G N -1.177 107.789 108.800 0.277 0.000 2.559 105 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 105 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 105 G C 0.847 175.884 174.900 0.229 0.000 1.126 105 G CA 0.661 46.013 45.100 0.419 0.000 0.778 105 G HN 0.598 nan 8.290 nan 0.000 0.543 106 G N -2.046 106.841 108.800 0.145 0.000 2.227 106 G HA2 0.269 4.229 3.960 -0.000 0.000 0.168 106 G HA3 0.269 4.229 3.960 -0.000 0.000 0.168 106 G C 1.092 176.029 174.900 0.062 0.000 1.006 106 G CA 0.685 45.843 45.100 0.097 0.000 0.684 106 G HN 1.704 nan 8.290 nan 0.000 0.489 107 G N -1.046 107.792 108.800 0.064 0.000 2.212 107 G HA2 0.037 3.997 3.960 -0.000 0.000 0.267 107 G HA3 0.037 3.997 3.960 -0.000 0.000 0.267 107 G C 0.185 175.100 174.900 0.024 0.000 1.002 107 G CA 1.169 46.297 45.100 0.046 0.000 0.729 107 G HN 1.910 nan 8.290 nan 0.000 0.517 108 L N 0.419 121.651 121.223 0.016 0.000 2.476 108 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 108 L C -0.198 176.660 176.870 -0.020 0.000 0.965 108 L CA -0.362 54.479 54.840 0.002 0.000 0.845 108 L CB 2.055 44.117 42.059 0.003 0.000 1.259 108 L HN 0.034 nan 8.230 nan 0.000 0.403 109 T N 4.518 119.058 114.554 -0.024 0.000 2.743 109 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 109 T C -0.462 174.214 174.700 -0.039 0.000 0.972 109 T CA -0.390 61.680 62.100 -0.050 0.000 0.967 109 T CB 0.750 69.586 68.868 -0.054 0.000 0.926 109 T HN 0.471 nan 8.240 nan 0.000 0.459 110 K N 2.646 123.016 120.400 -0.049 0.000 2.316 110 K HA 0.705 5.025 4.320 -0.000 0.000 0.251 110 K C -1.547 175.024 176.600 -0.048 0.000 0.934 110 K CA -0.748 55.517 56.287 -0.038 0.000 0.802 110 K CB 1.626 34.109 32.500 -0.029 0.000 1.171 110 K HN 0.336 nan 8.250 nan 0.000 0.426 111 V N 2.815 122.705 119.914 -0.041 0.000 2.577 111 V HA 0.352 4.471 4.120 -0.000 0.000 0.303 111 V C 0.816 176.885 176.094 -0.041 0.000 1.042 111 V CA -0.780 61.492 62.300 -0.047 0.000 0.872 111 V CB 1.443 33.239 31.823 -0.045 0.000 0.998 111 V HN 1.050 nan 8.190 nan 0.000 0.423 112 G N 3.534 112.303 108.800 -0.052 0.000 2.597 112 G HA2 0.364 4.324 3.960 -0.000 0.000 0.194 112 G HA3 0.364 4.324 3.960 -0.000 0.000 0.194 112 G C 0.118 174.987 174.900 -0.051 0.000 1.625 112 G CA 0.065 45.133 45.100 -0.054 0.000 1.050 112 G HN 0.701 nan 8.290 nan 0.000 0.531 113 S N -0.966 114.695 115.700 -0.065 0.000 2.634 113 S HA 0.468 4.938 4.470 -0.000 0.000 0.296 113 S C -0.706 173.848 174.600 -0.076 0.000 1.104 113 S CA -0.373 57.793 58.200 -0.057 0.000 0.920 113 S CB 1.910 65.084 63.200 -0.042 0.000 1.111 113 S HN 0.593 nan 8.310 nan 0.000 0.493 114 D N 1.134 121.502 120.400 -0.053 0.000 2.811 114 D HA -0.137 4.503 4.640 -0.000 0.000 0.231 114 D C -0.497 175.759 176.300 -0.073 0.000 1.157 114 D CA 0.890 54.857 54.000 -0.055 0.000 0.716 114 D CB -0.980 39.781 40.800 -0.065 0.000 1.077 114 D HN 0.404 nan 8.370 nan 0.000 0.428 115 N N 0.316 118.977 118.700 -0.065 0.000 2.482 115 N HA 0.553 5.293 4.740 -0.000 0.000 0.279 115 N C -0.052 175.432 175.510 -0.042 0.000 1.182 115 N CA -0.488 52.521 53.050 -0.069 0.000 0.969 115 N CB 1.683 40.125 38.487 -0.076 0.000 1.201 115 N HN 0.093 nan 8.380 nan 0.000 0.523 116 L N 1.318 122.515 121.223 -0.042 0.000 2.377 116 L HA 0.424 4.764 4.340 -0.000 0.000 0.270 116 L C -1.431 175.417 176.870 -0.037 0.000 0.991 116 L CA -0.304 54.517 54.840 -0.033 0.000 0.851 116 L CB 0.561 42.603 42.059 -0.029 0.000 1.218 116 L HN 0.348 nan 8.230 nan 0.000 0.420 117 L N 5.836 127.039 121.223 -0.033 0.000 2.287 117 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 117 L C 0.255 177.103 176.870 -0.037 0.000 1.055 117 L CA -0.329 54.491 54.840 -0.033 0.000 0.863 117 L CB 0.981 43.024 42.059 -0.027 0.000 1.245 117 L HN 0.696 nan 8.230 nan 0.000 0.432 118 M N 1.878 121.454 119.600 -0.040 0.000 2.167 118 M HA 0.218 4.698 4.480 -0.000 0.000 0.300 118 M C 0.449 176.728 176.300 -0.034 0.000 1.171 118 M CA -0.036 55.234 55.300 -0.049 0.000 1.171 118 M CB 0.687 33.261 32.600 -0.044 0.000 1.396 118 M HN 0.326 nan 8.290 nan 0.000 0.466 119 I N 2.257 122.803 120.570 -0.041 0.000 2.989 119 I HA -0.249 3.921 4.170 -0.000 0.000 0.311 119 I C 0.922 177.038 176.117 -0.001 0.000 1.221 119 I CA 0.627 61.917 61.300 -0.018 0.000 1.449 119 I CB -0.400 37.587 38.000 -0.021 0.000 1.325 119 I HN 0.845 nan 8.210 nan 0.000 0.557 120 N N 3.128 121.838 118.700 0.017 0.000 2.753 120 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 120 N C -0.092 175.432 175.510 0.024 0.000 1.097 120 N CA 0.941 54.003 53.050 0.020 0.000 0.786 120 N CB -0.381 38.109 38.487 0.005 0.000 1.137 120 N HN 0.781 nan 8.380 nan 0.000 0.566 121 A N 0.220 123.050 122.820 0.017 0.000 2.407 121 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 121 A C 0.068 177.677 177.584 0.042 0.000 1.082 121 A CA 0.130 52.176 52.037 0.015 0.000 0.785 121 A CB 0.265 19.258 19.000 -0.011 0.000 1.020 121 A HN 0.470 nan 8.150 nan 0.000 0.489 122 H N 2.378 121.401 119.070 -0.079 0.000 2.609 122 H HA 0.525 5.081 4.556 -0.000 0.000 0.344 122 H C -1.546 173.700 175.328 -0.137 0.000 1.040 122 H CA -0.640 55.334 56.048 -0.124 0.000 1.216 122 H CB 0.973 30.652 29.762 -0.138 0.000 1.529 122 H HN 0.533 nan 8.280 nan 0.000 0.519 123 I N 4.569 124.640 120.570 -0.831 0.000 2.382 123 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 123 I C 0.572 176.197 176.117 -0.820 0.000 1.007 123 I CA -0.585 60.332 61.300 -0.640 0.000 1.142 123 I CB 1.251 39.043 38.000 -0.348 0.000 1.289 123 I HN 0.527 nan 8.210 nan 0.000 0.453 124 A N 6.591 129.032 122.820 -0.631 0.000 2.280 124 A HA 0.298 4.618 4.320 -0.000 0.000 0.268 124 A C 0.438 177.844 177.584 -0.296 0.000 1.111 124 A CA -0.405 51.393 52.037 -0.397 0.000 0.814 124 A CB 0.153 18.969 19.000 -0.307 0.000 1.093 124 A HN 0.843 nan 8.150 nan 0.000 0.498 125 H N -0.306 118.691 119.070 -0.122 0.000 3.064 125 H HA 0.017 4.573 4.556 -0.000 0.000 0.329 125 H C -0.760 174.393 175.328 -0.291 0.000 1.020 125 H CA 0.939 56.891 56.048 -0.160 0.000 1.402 125 H CB 0.140 29.817 29.762 -0.141 0.000 1.379 125 H HN 0.742 nan 8.280 nan 0.000 0.594 126 D N 0.558 120.850 120.400 -0.180 0.000 2.945 126 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 126 D C -0.049 176.079 176.300 -0.286 0.000 1.158 126 D CA 0.796 54.643 54.000 -0.255 0.000 0.805 126 D CB -1.761 38.789 40.800 -0.418 0.000 1.098 126 D HN 0.496 nan 8.370 nan 0.000 0.426 127 C N 0.051 119.203 119.300 -0.247 0.000 2.411 127 C HA 0.640 5.100 4.460 -0.000 0.000 0.358 127 C C 1.035 175.953 174.990 -0.120 0.000 1.349 127 C CA -0.134 58.765 59.018 -0.199 0.000 2.326 127 C CB 1.499 29.118 27.740 -0.202 0.000 2.166 127 C HN 0.300 nan 8.230 nan 0.000 0.609 128 T N 0.836 115.336 114.554 -0.090 0.000 3.011 128 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 128 T C -1.068 173.598 174.700 -0.056 0.000 0.997 128 T CA -0.304 61.761 62.100 -0.059 0.000 1.007 128 T CB 1.215 70.064 68.868 -0.033 0.000 1.017 128 T HN 0.420 nan 8.240 nan 0.000 0.443 129 V N 2.517 122.396 119.914 -0.059 0.000 2.588 129 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 129 V C 0.982 177.036 176.094 -0.067 0.000 1.042 129 V CA -0.571 61.691 62.300 -0.064 0.000 0.877 129 V CB 1.965 33.744 31.823 -0.073 0.000 0.996 129 V HN 1.032 nan 8.190 nan 0.000 0.425 130 G N 3.691 112.445 108.800 -0.077 0.000 2.711 130 G HA2 0.163 4.123 3.960 -0.000 0.000 0.186 130 G HA3 0.163 4.123 3.960 -0.000 0.000 0.186 130 G C -0.126 174.695 174.900 -0.131 0.000 1.635 130 G CA -0.265 44.777 45.100 -0.097 0.000 1.065 130 G HN 0.609 nan 8.290 nan 0.000 0.545 131 N N -0.213 118.367 118.700 -0.200 0.000 2.292 131 N HA 0.376 5.116 4.740 -0.000 0.000 0.303 131 N C -0.233 175.020 175.510 -0.430 0.000 1.140 131 N CA -0.659 52.235 53.050 -0.259 0.000 0.788 131 N CB 1.757 40.100 38.487 -0.239 0.000 1.361 131 N HN 0.460 nan 8.380 nan 0.000 0.489 132 R N -1.112 119.178 120.500 -0.350 0.000 3.422 132 R HA -0.149 4.191 4.340 -0.000 0.000 0.267 132 R C -0.633 175.484 176.300 -0.305 0.000 1.074 132 R CA 0.385 56.253 56.100 -0.386 0.000 0.718 132 R CB -2.590 27.269 30.300 -0.735 0.000 1.157 132 R HN 0.545 nan 8.270 nan 0.000 0.440 133 C N 0.073 119.255 119.300 -0.197 0.000 2.345 133 C HA 0.817 5.277 4.460 -0.000 0.000 0.370 133 C C 0.941 175.888 174.990 -0.072 0.000 1.209 133 C CA -0.702 58.240 59.018 -0.126 0.000 2.133 133 C CB 1.483 29.157 27.740 -0.110 0.000 2.293 133 C HN 0.388 nan 8.230 nan 0.000 0.544 134 I N 1.591 122.133 120.570 -0.047 0.000 2.571 134 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 134 I C -1.083 175.017 176.117 -0.028 0.000 1.115 134 I CA -0.169 61.111 61.300 -0.032 0.000 1.045 134 I CB 1.192 39.182 38.000 -0.016 0.000 1.238 134 I HN 0.324 nan 8.210 nan 0.000 0.424 135 L N 5.485 126.689 121.223 -0.031 0.000 2.319 135 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 135 L C 0.487 177.343 176.870 -0.023 0.000 1.005 135 L CA -0.404 54.420 54.840 -0.026 0.000 0.828 135 L CB 1.686 43.725 42.059 -0.033 0.000 1.227 135 L HN 0.691 nan 8.230 nan 0.000 0.415 136 A N 3.619 126.428 122.820 -0.017 0.000 2.267 136 A HA 0.299 4.618 4.320 -0.000 0.000 0.271 136 A C 0.182 177.756 177.584 -0.017 0.000 1.131 136 A CA -0.475 51.551 52.037 -0.019 0.000 0.818 136 A CB 0.018 19.008 19.000 -0.016 0.000 1.118 136 A HN 0.758 nan 8.150 nan 0.000 0.501 137 N N 1.874 120.562 118.700 -0.019 0.000 2.294 137 N HA 0.035 4.775 4.740 -0.000 0.000 0.263 137 N C 0.236 175.740 175.510 -0.010 0.000 1.281 137 N CA 1.102 54.142 53.050 -0.017 0.000 0.846 137 N CB -0.230 38.245 38.487 -0.020 0.000 1.061 137 N HN 0.560 nan 8.380 nan 0.000 0.478 138 N N -1.752 116.944 118.700 -0.006 0.000 2.863 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.245 138 N C -0.550 174.962 175.510 0.003 0.000 1.001 138 N CA 1.089 54.137 53.050 -0.003 0.000 0.901 138 N CB -1.385 37.096 38.487 -0.010 0.000 1.124 138 N HN 0.693 nan 8.380 nan 0.000 0.582 139 A N 0.571 123.393 122.820 0.003 0.000 2.511 139 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 139 A C 0.548 178.144 177.584 0.021 0.000 1.069 139 A CA 0.809 52.851 52.037 0.008 0.000 0.763 139 A CB 0.406 19.407 19.000 0.002 0.000 1.001 139 A HN 0.156 nan 8.150 nan 0.000 0.498 140 T N 3.194 117.764 114.554 0.027 0.000 2.879 140 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 140 T C -0.503 174.219 174.700 0.036 0.000 0.993 140 T CA -0.217 61.915 62.100 0.054 0.000 0.975 140 T CB 0.669 69.559 68.868 0.037 0.000 0.981 140 T HN 0.479 nan 8.240 nan 0.000 0.439 141 L N 2.642 123.875 121.223 0.018 0.000 2.317 141 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 141 L C 0.757 177.600 176.870 -0.045 0.000 1.024 141 L CA -0.981 53.837 54.840 -0.037 0.000 0.810 141 L CB 1.389 43.381 42.059 -0.111 0.000 1.240 141 L HN 0.711 nan 8.230 nan 0.000 0.427 142 A N 2.202 124.986 122.820 -0.060 0.000 2.250 142 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 142 A C 0.486 177.931 177.584 -0.233 0.000 1.206 142 A CA 0.064 52.044 52.037 -0.094 0.000 0.840 142 A CB 0.174 19.134 19.000 -0.067 0.000 1.220 142 A HN 0.751 nan 8.150 nan 0.000 0.505 143 G N -1.996 106.598 108.800 -0.344 0.000 2.527 143 G HA2 0.423 4.383 3.960 -0.000 0.000 0.248 143 G HA3 0.423 4.383 3.960 -0.000 0.000 0.248 143 G C 0.131 174.696 174.900 -0.558 0.000 1.231 143 G CA 0.444 45.098 45.100 -0.743 0.000 0.838 143 G HN 1.018 nan 8.290 nan 0.000 0.570 144 H N -1.852 116.866 119.070 -0.587 0.000 2.958 144 H HA -0.175 4.381 4.556 -0.000 0.000 0.274 144 H C 0.245 175.360 175.328 -0.354 0.000 1.184 144 H CA 0.723 56.438 56.048 -0.554 0.000 1.143 144 H CB -2.094 26.865 29.762 -1.338 0.000 1.297 144 H HN 0.287 nan 8.280 nan 0.000 0.356 145 V N 0.799 120.598 119.914 -0.191 0.000 2.567 145 V HA 0.343 4.463 4.120 -0.000 0.000 0.289 145 V C 0.830 176.893 176.094 -0.052 0.000 1.049 145 V CA -0.089 62.163 62.300 -0.080 0.000 0.969 145 V CB 2.062 33.844 31.823 -0.068 0.000 0.995 145 V HN 0.261 nan 8.190 nan 0.000 0.471 146 S N 2.701 118.402 115.700 0.002 0.000 2.552 146 S HA 0.674 5.144 4.470 -0.000 0.000 0.314 146 S C -0.738 173.876 174.600 0.023 0.000 1.099 146 S CA -0.439 57.765 58.200 0.007 0.000 1.070 146 S CB 1.475 64.691 63.200 0.025 0.000 0.998 146 S HN 0.461 nan 8.310 nan 0.000 0.474 147 V N 4.439 124.352 119.914 -0.002 0.000 2.487 147 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 147 V C -0.676 175.407 176.094 -0.019 0.000 1.028 147 V CA -0.951 61.348 62.300 -0.003 0.000 0.860 147 V CB 1.981 33.790 31.823 -0.023 0.000 0.991 147 V HN 0.707 nan 8.190 nan 0.000 0.427 148 D N 1.709 122.101 120.400 -0.012 0.000 2.387 148 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 148 D C -0.526 175.724 176.300 -0.083 0.000 1.081 148 D CA -0.560 53.421 54.000 -0.032 0.000 0.994 148 D CB 0.661 41.462 40.800 0.002 0.000 1.127 148 D HN 0.501 nan 8.370 nan 0.000 0.513 149 D N 0.111 120.446 120.400 -0.108 0.000 2.629 149 D HA -0.061 4.579 4.640 -0.000 0.000 0.228 149 D C 0.505 176.665 176.300 -0.233 0.000 1.127 149 D CA 0.514 54.373 54.000 -0.235 0.000 0.855 149 D CB -0.066 40.596 40.800 -0.230 0.000 1.180 149 D HN 0.345 nan 8.370 nan 0.000 0.484 150 F N -1.866 117.934 119.950 -0.250 0.000 2.748 150 F HA -0.300 4.227 4.527 -0.000 0.000 0.370 150 F C 1.173 176.842 175.800 -0.217 0.000 0.620 150 F CA 0.600 58.417 58.000 -0.303 0.000 1.233 150 F CB -1.869 36.709 39.000 -0.704 0.000 1.708 150 F HN 0.471 nan 8.300 nan 0.000 0.298 151 A N 0.804 123.586 122.820 -0.063 0.000 2.445 151 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 151 A C 0.109 177.685 177.584 -0.013 0.000 1.075 151 A CA 0.329 52.349 52.037 -0.029 0.000 0.777 151 A CB 0.300 19.280 19.000 -0.032 0.000 1.013 151 A HN 0.328 nan 8.150 nan 0.000 0.493 152 I N 1.855 122.428 120.570 0.005 0.000 2.447 152 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 152 I C -0.917 175.203 176.117 0.005 0.000 1.023 152 I CA -0.053 61.251 61.300 0.006 0.000 1.083 152 I CB 1.790 39.801 38.000 0.018 0.000 1.245 152 I HN 0.493 nan 8.210 nan 0.000 0.434 153 I N 5.715 126.285 120.570 -0.001 0.000 2.382 153 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 153 I C 0.907 177.024 176.117 0.001 0.000 1.007 153 I CA -0.454 60.848 61.300 0.005 0.000 1.142 153 I CB 1.588 39.593 38.000 0.008 0.000 1.289 153 I HN 0.617 nan 8.210 nan 0.000 0.453 154 G N 4.291 113.092 108.800 0.002 0.000 2.464 154 G HA2 0.251 4.211 3.960 -0.000 0.000 0.231 154 G HA3 0.251 4.211 3.960 -0.000 0.000 0.231 154 G C 0.562 175.461 174.900 -0.002 0.000 1.267 154 G CA -0.181 44.917 45.100 -0.004 0.000 0.863 154 G HN 0.778 nan 8.290 nan 0.000 0.559 155 G N 0.615 109.410 108.800 -0.007 0.000 2.544 155 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 155 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 155 G C 0.901 175.799 174.900 -0.003 0.000 1.247 155 G CA -0.135 44.961 45.100 -0.007 0.000 0.840 155 G HN 1.019 nan 8.290 nan 0.000 0.578 156 M N -0.593 119.006 119.600 -0.002 0.000 2.751 156 M HA -0.165 4.315 4.480 -0.000 0.000 0.199 156 M C 0.198 176.505 176.300 0.011 0.000 0.550 156 M CA 0.746 56.047 55.300 0.000 0.000 0.640 156 M CB -2.434 30.164 32.600 -0.004 0.000 2.351 156 M HN 0.464 nan 8.290 nan 0.000 0.613 157 T N 0.700 115.265 114.554 0.018 0.000 2.824 157 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 157 T C 0.015 174.743 174.700 0.047 0.000 0.995 157 T CA -0.131 61.991 62.100 0.037 0.000 1.009 157 T CB 1.660 70.550 68.868 0.037 0.000 0.955 157 T HN 0.378 nan 8.240 nan 0.000 0.452 158 A N 3.212 126.079 122.820 0.078 0.000 2.288 158 A HA 0.721 5.041 4.320 -0.000 0.000 0.320 158 A C -0.546 177.146 177.584 0.179 0.000 1.217 158 A CA -0.555 51.532 52.037 0.083 0.000 0.840 158 A CB 0.692 19.724 19.000 0.053 0.000 1.179 158 A HN 0.662 nan 8.150 nan 0.000 0.504 159 V N 3.628 123.622 119.914 0.133 0.000 2.459 159 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 159 V C -0.460 175.763 176.094 0.214 0.000 1.029 159 V CA -0.686 61.745 62.300 0.219 0.000 0.874 159 V CB 1.208 33.102 31.823 0.118 0.000 0.985 159 V HN 0.921 nan 8.190 nan 0.000 0.438 160 H N 3.326 122.441 119.070 0.075 0.000 2.683 160 H HA 0.250 4.806 4.556 -0.000 0.000 0.339 160 H C 0.600 175.973 175.328 0.075 0.000 1.081 160 H CA -0.327 55.771 56.048 0.084 0.000 1.432 160 H CB 0.470 30.300 29.762 0.115 0.000 1.462 160 H HN 0.745 nan 8.280 nan 0.000 0.557 161 Q N 2.285 122.161 119.800 0.127 0.000 2.326 161 Q HA -0.135 4.205 4.340 -0.000 0.000 0.314 161 Q C -0.575 175.519 176.000 0.158 0.000 1.091 161 Q CA 0.401 56.222 55.803 0.031 0.000 0.974 161 Q CB 0.141 28.869 28.738 -0.018 0.000 1.220 161 Q HN 0.835 nan 8.270 nan 0.000 0.398 162 F N -1.584 118.441 119.950 0.126 0.000 2.656 162 F HA -0.260 4.267 4.527 -0.000 0.000 0.381 162 F C 0.329 176.171 175.800 0.070 0.000 0.603 162 F CA 0.514 58.564 58.000 0.085 0.000 1.335 162 F CB -2.084 36.932 39.000 0.027 0.000 1.836 162 F HN 0.662 nan 8.300 nan 0.000 0.290 163 C N 1.828 121.249 119.300 0.201 0.000 2.604 163 C HA 0.642 5.102 4.460 -0.000 0.000 0.396 163 C C 1.021 176.090 174.990 0.132 0.000 1.282 163 C CA -0.510 58.608 59.018 0.168 0.000 2.292 163 C CB 0.452 28.291 27.740 0.165 0.000 2.633 163 C HN 0.199 nan 8.230 nan 0.000 0.620 164 I N 2.392 123.050 120.570 0.147 0.000 2.474 164 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 164 I C -0.447 175.824 176.117 0.256 0.000 1.005 164 I CA -0.185 61.209 61.300 0.157 0.000 1.113 164 I CB 1.135 39.169 38.000 0.057 0.000 1.289 164 I HN 0.445 nan 8.210 nan 0.000 0.436 165 I N 5.039 125.730 120.570 0.202 0.000 2.420 165 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 165 I C 0.814 177.008 176.117 0.128 0.000 1.019 165 I CA -0.480 60.917 61.300 0.162 0.000 1.130 165 I CB 1.551 39.604 38.000 0.089 0.000 1.262 165 I HN 0.656 nan 8.210 nan 0.000 0.454 166 G N 4.333 113.190 108.800 0.095 0.000 2.760 166 G HA2 0.278 4.238 3.960 -0.000 0.000 0.236 166 G HA3 0.278 4.238 3.960 -0.000 0.000 0.236 166 G C 0.350 175.193 174.900 -0.096 0.000 1.243 166 G CA -0.212 44.853 45.100 -0.058 0.000 0.850 166 G HN 0.768 nan 8.290 nan 0.000 0.595 167 A N 0.256 122.987 122.820 -0.149 0.000 2.407 167 A HA 0.470 4.790 4.320 -0.000 0.000 0.248 167 A C 1.025 178.542 177.584 -0.111 0.000 1.082 167 A CA 0.326 52.296 52.037 -0.113 0.000 0.785 167 A CB -0.099 18.896 19.000 -0.009 0.000 1.020 167 A HN 1.251 nan 8.150 nan 0.000 0.489 168 H N -1.473 117.603 119.070 0.010 0.000 3.179 168 H HA -0.156 4.400 4.556 -0.000 0.000 0.250 168 H C 0.165 175.470 175.328 -0.038 0.000 1.142 168 H CA 0.844 56.894 56.048 0.002 0.000 1.165 168 H CB -1.949 27.771 29.762 -0.069 0.000 1.253 168 H HN 0.394 nan 8.280 nan 0.000 0.325 169 V N 1.129 121.050 119.914 0.012 0.000 2.834 169 V HA 0.245 4.364 4.120 -0.000 0.000 0.301 169 V C 0.816 176.926 176.094 0.027 0.000 1.066 169 V CA 0.031 62.337 62.300 0.011 0.000 1.052 169 V CB 1.723 33.538 31.823 -0.014 0.000 1.021 169 V HN 0.273 nan 8.190 nan 0.000 0.480 170 M N 4.682 124.301 119.600 0.030 0.000 2.093 170 M HA 0.515 4.995 4.480 -0.000 0.000 0.297 170 M C -1.608 174.706 176.300 0.024 0.000 0.938 170 M CA -0.412 54.902 55.300 0.023 0.000 0.920 170 M CB 1.429 34.037 32.600 0.014 0.000 1.517 170 M HN 0.391 nan 8.290 nan 0.000 0.427 171 V N 5.691 125.618 119.914 0.022 0.000 2.350 171 V HA 0.405 4.525 4.120 -0.000 0.000 0.276 171 V C 1.276 177.374 176.094 0.007 0.000 1.028 171 V CA 0.007 62.323 62.300 0.027 0.000 0.860 171 V CB 0.578 32.427 31.823 0.043 0.000 0.990 171 V HN 1.108 nan 8.190 nan 0.000 0.453 172 G N 4.045 112.841 108.800 -0.007 0.000 2.870 172 G HA2 0.087 4.047 3.960 -0.000 0.000 0.237 172 G HA3 0.087 4.047 3.960 -0.000 0.000 0.237 172 G C 0.769 175.655 174.900 -0.023 0.000 1.209 172 G CA 1.184 46.263 45.100 -0.035 0.000 0.769 172 G HN 1.936 nan 8.290 nan 0.000 0.704 173 G N -4.558 104.238 108.800 -0.008 0.000 2.653 173 G HA2 0.371 4.331 3.960 -0.000 0.000 0.656 173 G HA3 0.371 4.331 3.960 -0.000 0.000 0.656 173 G C 0.072 174.969 174.900 -0.005 0.000 1.419 173 G CA -0.118 44.979 45.100 -0.006 0.000 0.862 173 G HN 1.664 nan 8.290 nan 0.000 0.639 174 C N 0.372 119.674 119.300 0.003 0.000 4.497 174 C HA -0.053 4.407 4.460 -0.000 0.000 0.292 174 C C 1.327 176.325 174.990 0.013 0.000 1.366 174 C CA 1.098 60.118 59.018 0.003 0.000 1.987 174 C CB -2.442 25.294 27.740 -0.008 0.000 1.241 174 C HN 1.357 nan 8.230 nan 0.000 0.788 175 S N -0.860 114.857 115.700 0.029 0.000 2.638 175 S HA 0.815 5.285 4.470 -0.000 0.000 0.302 175 S C 0.219 174.868 174.600 0.081 0.000 1.096 175 S CA 0.173 58.404 58.200 0.051 0.000 0.953 175 S CB 2.008 65.242 63.200 0.057 0.000 1.107 175 S HN 0.896 nan 8.310 nan 0.000 0.503 176 G N 0.586 109.449 108.800 0.105 0.000 2.702 176 G HA2 0.563 4.523 3.960 -0.000 0.000 0.295 176 G HA3 0.563 4.523 3.960 -0.000 0.000 0.295 176 G C -1.401 173.587 174.900 0.147 0.000 1.446 176 G CA -0.417 44.786 45.100 0.172 0.000 0.983 176 G HN 0.558 nan 8.290 nan 0.000 0.520 177 V N 2.287 122.292 119.914 0.151 0.000 2.334 177 V HA 0.532 4.652 4.120 -0.000 0.000 0.281 177 V C 0.847 176.869 176.094 -0.121 0.000 1.016 177 V CA 0.019 62.359 62.300 0.066 0.000 0.832 177 V CB 1.013 32.911 31.823 0.124 0.000 0.999 177 V HN 0.949 nan 8.190 nan 0.000 0.439 178 A N 4.084 126.768 122.820 -0.227 0.000 2.197 178 A HA 0.330 4.650 4.320 -0.000 0.000 0.210 178 A C 0.782 178.334 177.584 -0.053 0.000 1.180 178 A CA 0.222 52.095 52.037 -0.272 0.000 0.846 178 A CB 0.322 19.084 19.000 -0.396 0.000 0.884 178 A HN 0.752 nan 8.150 nan 0.000 0.487 179 Q N 0.171 119.972 119.800 0.002 0.000 2.552 179 Q HA 0.332 4.672 4.340 -0.000 0.000 0.289 179 Q C -1.519 174.566 176.000 0.141 0.000 1.097 179 Q CA -1.176 54.667 55.803 0.067 0.000 0.812 179 Q CB 0.785 29.555 28.738 0.053 0.000 1.460 179 Q HN 0.285 nan 8.270 nan 0.000 0.452 180 D N 0.927 121.446 120.400 0.200 0.000 2.399 180 D HA 0.155 4.795 4.640 -0.000 0.000 0.241 180 D C -0.522 176.011 176.300 0.388 0.000 1.133 180 D CA 0.122 54.319 54.000 0.328 0.000 0.890 180 D CB 1.278 42.288 40.800 0.352 0.000 1.201 180 D HN 0.082 nan 8.370 nan 0.000 0.432 181 V N 3.737 123.878 119.914 0.378 0.000 2.304 181 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 181 V C -2.095 173.954 176.094 -0.075 0.000 1.018 181 V CA -1.653 60.758 62.300 0.185 0.000 0.814 181 V CB 1.229 33.129 31.823 0.128 0.000 1.021 181 V HN 0.401 nan 8.190 nan 0.000 0.440 182 P HA 0.143 nan 4.420 nan 0.000 0.267 182 P C -2.595 174.424 177.300 -0.469 0.000 1.200 182 P CA -1.226 61.350 63.100 -0.874 0.000 0.772 182 P CB -0.266 31.314 31.700 -0.200 0.000 0.855 183 P HA -0.102 nan 4.420 nan 0.000 0.266 183 P C -0.197 176.801 177.300 -0.504 0.000 1.193 183 P CA 0.612 63.285 63.100 -0.713 0.000 0.770 183 P CB -0.329 30.690 31.700 -1.136 0.000 0.836 184 Y N -2.352 117.872 120.300 -0.128 0.000 4.916 184 Y HA -0.281 4.269 4.550 -0.000 0.000 0.247 184 Y C 0.945 176.818 175.900 -0.045 0.000 0.962 184 Y CA 0.809 58.843 58.100 -0.110 0.000 1.933 184 Y CB -2.664 35.669 38.460 -0.213 0.000 1.451 184 Y HN 0.348 nan 8.280 nan 0.000 0.539 185 V N -0.175 119.803 119.914 0.108 0.000 2.997 185 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 185 V C 0.562 176.694 176.094 0.063 0.000 1.066 185 V CA -1.323 61.040 62.300 0.105 0.000 1.039 185 V CB 1.948 33.898 31.823 0.212 0.000 1.081 185 V HN 0.156 nan 8.190 nan 0.000 0.467 186 I N 3.076 123.681 120.570 0.058 0.000 2.377 186 I HA 0.736 4.906 4.170 -0.000 0.000 0.293 186 I C 0.315 176.517 176.117 0.141 0.000 0.987 186 I CA -0.488 60.854 61.300 0.070 0.000 1.185 186 I CB 1.499 39.529 38.000 0.049 0.000 1.341 186 I HN 0.992 nan 8.210 nan 0.000 0.455 187 A N 6.170 129.068 122.820 0.129 0.000 2.384 187 A HA 0.884 5.204 4.320 -0.000 0.000 0.312 187 A C -0.871 176.809 177.584 0.160 0.000 1.113 187 A CA -0.450 51.699 52.037 0.186 0.000 0.779 187 A CB 2.312 21.393 19.000 0.135 0.000 1.307 187 A HN 0.615 nan 8.150 nan 0.000 0.436 188 Q N -0.686 119.263 119.800 0.248 0.000 2.578 188 Q HA 0.556 4.896 4.340 -0.000 0.000 0.284 188 Q C -0.335 175.787 176.000 0.203 0.000 0.960 188 Q CA 0.519 56.395 55.803 0.122 0.000 0.809 188 Q CB 1.817 30.439 28.738 -0.194 0.000 1.462 188 Q HN 2.532 nan 8.270 nan 0.000 0.392 189 G N 2.136 110.997 108.800 0.101 0.000 2.758 189 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 189 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 189 G C -0.468 174.490 174.900 0.097 0.000 1.389 189 G CA -0.597 44.563 45.100 0.100 0.000 0.845 189 G HN 0.545 nan 8.290 nan 0.000 0.572 190 N N 1.736 120.470 118.700 0.058 0.000 2.454 190 N HA 0.206 4.946 4.740 -0.000 0.000 0.285 190 N C 0.213 175.741 175.510 0.030 0.000 1.233 190 N CA 1.148 54.202 53.050 0.008 0.000 1.036 190 N CB -0.664 37.796 38.487 -0.045 0.000 1.423 190 N HN 0.771 nan 8.380 nan 0.000 0.495 191 H N -1.152 117.938 119.070 0.033 0.000 4.032 191 H HA -0.081 4.475 4.556 -0.000 0.000 0.432 191 H C -0.322 175.030 175.328 0.041 0.000 1.245 191 H CA -0.220 55.834 56.048 0.009 0.000 1.447 191 H CB -0.611 29.155 29.762 0.006 0.000 1.597 191 H HN 0.598 nan 8.280 nan 0.000 0.449 192 A N 3.229 126.158 122.820 0.183 0.000 2.520 192 A HA 0.467 4.787 4.320 -0.000 0.000 0.235 192 A C 0.785 178.446 177.584 0.130 0.000 1.065 192 A CA 0.924 53.055 52.037 0.156 0.000 0.764 192 A CB 0.277 19.358 19.000 0.134 0.000 1.002 192 A HN 0.575 nan 8.150 nan 0.000 0.502 193 T N 0.411 115.064 114.554 0.164 0.000 2.900 193 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 193 T C -3.182 171.537 174.700 0.033 0.000 1.044 193 T CA -1.968 60.157 62.100 0.043 0.000 0.995 193 T CB 1.784 70.619 68.868 -0.056 0.000 1.072 193 T HN 0.429 nan 8.240 nan 0.000 0.473 194 P HA 0.284 nan 4.420 nan 0.000 0.271 194 P C -0.602 176.532 177.300 -0.276 0.000 1.216 194 P CA -0.364 62.654 63.100 -0.136 0.000 0.776 194 P CB 0.339 31.773 31.700 -0.443 0.000 0.881 195 F N 1.192 121.116 119.950 -0.044 0.000 2.728 195 F HA 0.406 4.933 4.527 -0.000 0.000 0.314 195 F C 1.555 177.283 175.800 -0.121 0.000 1.094 195 F CA 1.015 58.984 58.000 -0.052 0.000 1.217 195 F CB 0.565 39.537 39.000 -0.046 0.000 1.056 195 F HN 0.599 nan 8.300 nan 0.000 0.577 196 G N -0.026 108.695 108.800 -0.132 0.000 2.298 196 G HA2 0.060 4.020 3.960 -0.000 0.000 0.309 196 G HA3 0.060 4.020 3.960 -0.000 0.000 0.309 196 G C -1.582 173.011 174.900 -0.511 0.000 1.279 196 G CA -0.890 43.820 45.100 -0.650 0.000 1.042 196 G HN -0.133 nan 8.290 nan 0.000 0.480 197 V N 1.485 121.099 119.914 -0.499 0.000 2.461 197 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 197 V C 1.268 177.281 176.094 -0.134 0.000 1.047 197 V CA -0.022 62.132 62.300 -0.243 0.000 0.955 197 V CB 1.466 33.149 31.823 -0.233 0.000 0.988 197 V HN 0.736 nan 8.190 nan 0.000 0.471 198 N N 4.445 123.106 118.700 -0.065 0.000 2.950 198 N HA 0.058 4.798 4.740 -0.000 0.000 0.313 198 N C 1.242 176.698 175.510 -0.089 0.000 1.213 198 N CA -0.256 52.764 53.050 -0.051 0.000 1.184 198 N CB 0.025 38.511 38.487 -0.002 0.000 1.454 198 N HN 0.728 nan 8.380 nan 0.000 0.532 199 I N 0.545 121.051 120.570 -0.107 0.000 2.113 199 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 199 I C 2.403 178.463 176.117 -0.095 0.000 1.064 199 I CA 1.358 62.587 61.300 -0.119 0.000 1.320 199 I CB -0.329 37.611 38.000 -0.100 0.000 1.028 199 I HN 0.541 nan 8.210 nan 0.000 0.406 200 E N 0.884 121.047 120.200 -0.062 0.000 2.086 200 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 200 E C 2.226 178.807 176.600 -0.032 0.000 1.012 200 E CA 1.737 58.113 56.400 -0.039 0.000 0.812 200 E CB -0.292 29.392 29.700 -0.026 0.000 0.743 200 E HN 0.613 nan 8.360 nan 0.000 0.453 201 G N 0.989 109.770 108.800 -0.031 0.000 2.421 201 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 201 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 201 G C 1.625 176.495 174.900 -0.051 0.000 1.171 201 G CA 0.594 45.691 45.100 -0.006 0.000 0.775 201 G HN 0.174 nan 8.290 nan 0.000 0.543 202 L N -0.046 121.065 121.223 -0.186 0.000 2.079 202 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 202 L C 2.931 179.780 176.870 -0.035 0.000 1.081 202 L CA 1.329 55.954 54.840 -0.358 0.000 0.752 202 L CB -0.406 41.306 42.059 -0.578 0.000 0.896 202 L HN 0.200 nan 8.230 nan 0.000 0.433 203 K N 0.311 120.685 120.400 -0.044 0.000 1.978 203 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 203 K C 2.266 178.884 176.600 0.029 0.000 1.049 203 K CA 1.622 57.910 56.287 0.001 0.000 0.939 203 K CB -0.126 32.363 32.500 -0.017 0.000 0.721 203 K HN 0.168 nan 8.250 nan 0.000 0.441 204 R N 0.329 120.841 120.500 0.020 0.000 2.159 204 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 204 R C 2.213 178.539 176.300 0.042 0.000 1.131 204 R CA 1.385 57.502 56.100 0.029 0.000 0.982 204 R CB -0.031 30.287 30.300 0.029 0.000 0.868 204 R HN 0.168 nan 8.270 nan 0.000 0.453 205 R N -1.576 118.965 120.500 0.067 0.000 2.240 205 R HA 0.080 4.420 4.340 -0.000 0.000 0.203 205 R C 1.154 177.482 176.300 0.047 0.000 1.011 205 R CA 0.724 56.863 56.100 0.065 0.000 1.007 205 R CB 0.593 30.929 30.300 0.059 0.000 0.911 205 R HN 0.394 nan 8.270 nan 0.000 0.468 206 G N -0.376 108.469 108.800 0.075 0.000 2.192 206 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 206 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 206 G C -0.041 174.822 174.900 -0.060 0.000 0.999 206 G CA -0.766 44.323 45.100 -0.019 0.000 0.659 206 G HN 0.102 nan 8.290 nan 0.000 0.503 207 F N 3.016 122.897 119.950 -0.115 0.000 2.563 207 F HA 0.429 4.956 4.527 -0.000 0.000 0.363 207 F C 1.665 177.410 175.800 -0.091 0.000 1.123 207 F CA 0.564 58.489 58.000 -0.124 0.000 1.307 207 F CB 0.789 39.677 39.000 -0.188 0.000 1.115 207 F HN 0.304 nan 8.300 nan 0.000 0.592 208 S N 4.152 119.890 115.700 0.063 0.000 2.584 208 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 208 S C 1.458 176.081 174.600 0.038 0.000 1.346 208 S CA -0.596 57.625 58.200 0.035 0.000 1.018 208 S CB 0.929 64.145 63.200 0.027 0.000 0.899 208 S HN 0.824 nan 8.310 nan 0.000 0.542 209 R N 0.958 121.467 120.500 0.015 0.000 2.120 209 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 209 R C 1.214 177.499 176.300 -0.025 0.000 1.123 209 R CA 1.903 57.999 56.100 -0.007 0.000 0.975 209 R CB -0.703 29.591 30.300 -0.011 0.000 0.866 209 R HN 0.774 nan 8.270 nan 0.000 0.446 210 E N 1.514 121.714 120.200 -0.000 0.000 2.077 210 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 210 E C 2.119 178.651 176.600 -0.114 0.000 0.989 210 E CA 1.741 58.132 56.400 -0.015 0.000 0.800 210 E CB -0.264 29.506 29.700 0.116 0.000 0.746 210 E HN 0.533 nan 8.360 nan 0.000 0.452 211 A N 0.952 123.765 122.820 -0.012 0.000 1.898 211 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 211 A C 2.234 179.742 177.584 -0.127 0.000 1.181 211 A CA 1.052 53.078 52.037 -0.019 0.000 0.620 211 A CB -0.617 18.461 19.000 0.130 0.000 0.819 211 A HN 0.183 nan 8.150 nan 0.000 0.442 212 I N -0.427 120.085 120.570 -0.098 0.000 2.454 212 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 212 I C 2.276 178.290 176.117 -0.172 0.000 1.156 212 I CA 1.657 62.855 61.300 -0.171 0.000 1.433 212 I CB -0.556 37.372 38.000 -0.119 0.000 1.082 212 I HN 0.264 nan 8.210 nan 0.000 0.432 213 T N 0.411 114.866 114.554 -0.166 0.000 2.939 213 T HA 0.105 4.454 4.350 -0.000 0.000 0.254 213 T C 2.120 176.688 174.700 -0.220 0.000 1.041 213 T CA 0.967 62.968 62.100 -0.164 0.000 1.142 213 T CB -0.020 68.762 68.868 -0.143 0.000 0.874 213 T HN 0.403 nan 8.240 nan 0.000 0.452 214 A N 1.472 124.069 122.820 -0.372 0.000 1.892 214 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 214 A C 2.205 179.678 177.584 -0.185 0.000 1.188 214 A CA 1.509 53.260 52.037 -0.476 0.000 0.631 214 A CB -0.943 17.554 19.000 -0.838 0.000 0.822 214 A HN 0.494 nan 8.150 nan 0.000 0.447 215 I N -0.827 119.653 120.570 -0.150 0.000 2.163 215 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 215 I C 2.771 178.915 176.117 0.044 0.000 1.085 215 I CA 1.650 62.927 61.300 -0.038 0.000 1.347 215 I CB -0.272 37.539 38.000 -0.315 0.000 1.044 215 I HN 0.293 nan 8.210 nan 0.000 0.408 216 R N 0.490 120.966 120.500 -0.040 0.000 2.105 216 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 216 R C 2.023 178.356 176.300 0.055 0.000 1.135 216 R CA 1.633 57.731 56.100 -0.003 0.000 0.967 216 R CB -0.516 29.750 30.300 -0.058 0.000 0.861 216 R HN 0.486 nan 8.270 nan 0.000 0.442 217 N N 0.791 119.487 118.700 -0.006 0.000 2.171 217 N HA -0.103 4.637 4.740 -0.000 0.000 0.184 217 N C 1.731 177.232 175.510 -0.015 0.000 1.021 217 N CA 1.364 54.408 53.050 -0.009 0.000 0.854 217 N CB -0.526 37.932 38.487 -0.048 0.000 0.994 217 N HN 0.171 nan 8.380 nan 0.000 0.426 218 A N 1.005 123.793 122.820 -0.054 0.000 1.873 218 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 218 A C 2.181 179.639 177.584 -0.211 0.000 1.193 218 A CA 1.523 53.432 52.037 -0.213 0.000 0.629 218 A CB -1.300 17.470 19.000 -0.383 0.000 0.826 218 A HN 0.410 nan 8.150 nan 0.000 0.447 219 Y N 0.828 121.044 120.300 -0.140 0.000 2.114 219 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 219 Y C 2.299 178.248 175.900 0.081 0.000 1.165 219 Y CA 2.519 60.647 58.100 0.047 0.000 1.148 219 Y CB -0.284 38.265 38.460 0.148 0.000 0.972 219 Y HN 0.317 nan 8.280 nan 0.000 0.504 220 K N 0.130 120.624 120.400 0.157 0.000 1.991 220 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 220 K C 2.144 178.700 176.600 -0.072 0.000 1.049 220 K CA 1.882 58.207 56.287 0.063 0.000 0.932 220 K CB -0.578 31.974 32.500 0.087 0.000 0.717 220 K HN 0.342 nan 8.250 nan 0.000 0.441 221 L N 0.888 122.060 121.223 -0.086 0.000 2.064 221 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 221 L C 2.372 179.122 176.870 -0.199 0.000 1.077 221 L CA 1.540 56.307 54.840 -0.123 0.000 0.766 221 L CB -0.462 41.519 42.059 -0.129 0.000 0.890 221 L HN 0.286 nan 8.230 nan 0.000 0.435 222 I N -2.041 118.345 120.570 -0.305 0.000 2.162 222 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 222 I C 2.113 177.867 176.117 -0.605 0.000 1.076 222 I CA 1.455 62.442 61.300 -0.521 0.000 1.353 222 I CB -0.266 37.280 38.000 -0.757 0.000 1.063 222 I HN 0.098 nan 8.210 nan 0.000 0.408 223 Y N 0.148 120.211 120.300 -0.396 0.000 2.503 223 Y HA 0.091 4.641 4.550 -0.000 0.000 0.278 223 Y C 2.368 178.130 175.900 -0.231 0.000 1.111 223 Y CA 0.429 58.312 58.100 -0.362 0.000 1.270 223 Y CB -0.043 38.039 38.460 -0.630 0.000 1.063 223 Y HN -0.025 nan 8.280 nan 0.000 0.548 224 R N -0.768 119.696 120.500 -0.060 0.000 2.225 224 R HA 0.006 4.346 4.340 -0.000 0.000 0.194 224 R C 2.351 178.625 176.300 -0.043 0.000 0.957 224 R CA 0.860 56.944 56.100 -0.026 0.000 1.042 224 R CB -0.212 30.095 30.300 0.013 0.000 1.004 224 R HN 0.262 nan 8.270 nan 0.000 0.509 225 S N 0.393 116.050 115.700 -0.071 0.000 2.374 225 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 225 S C 1.788 176.352 174.600 -0.060 0.000 1.037 225 S CA 1.325 59.485 58.200 -0.066 0.000 1.024 225 S CB -0.535 62.615 63.200 -0.084 0.000 0.861 225 S HN 0.521 nan 8.310 nan 0.000 0.456 226 G N 0.795 109.552 108.800 -0.071 0.000 2.159 226 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 226 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 226 G C 0.023 174.883 174.900 -0.065 0.000 0.977 226 G CA 0.470 45.535 45.100 -0.059 0.000 0.652 226 G HN 0.672 nan 8.290 nan 0.000 0.531 227 K N 0.680 121.031 120.400 -0.082 0.000 2.090 227 K HA 0.580 4.900 4.320 -0.000 0.000 0.249 227 K C 0.849 177.386 176.600 -0.105 0.000 0.995 227 K CA 0.179 56.416 56.287 -0.083 0.000 0.914 227 K CB 0.858 33.306 32.500 -0.087 0.000 1.057 227 K HN 0.297 nan 8.250 nan 0.000 0.462 228 T N -0.676 113.819 114.554 -0.098 0.000 2.909 228 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 228 T C 1.265 175.876 174.700 -0.147 0.000 1.002 228 T CA -0.832 61.199 62.100 -0.116 0.000 1.074 228 T CB 0.836 69.648 68.868 -0.093 0.000 0.984 228 T HN 0.386 nan 8.240 nan 0.000 0.495 229 L N 2.032 123.139 121.223 -0.193 0.000 2.082 229 L HA -0.192 4.148 4.340 -0.000 0.000 0.223 229 L C 2.029 178.767 176.870 -0.221 0.000 1.086 229 L CA 2.095 56.776 54.840 -0.266 0.000 0.793 229 L CB -1.401 40.473 42.059 -0.308 0.000 0.896 229 L HN 0.929 nan 8.230 nan 0.000 0.441 230 D N -1.159 119.145 120.400 -0.160 0.000 2.228 230 D HA -0.193 4.447 4.640 -0.000 0.000 0.203 230 D C 2.041 178.287 176.300 -0.090 0.000 0.988 230 D CA 1.349 55.280 54.000 -0.115 0.000 0.864 230 D CB 0.120 40.870 40.800 -0.084 0.000 0.928 230 D HN 0.558 nan 8.370 nan 0.000 0.469 231 E N -0.948 119.195 120.200 -0.094 0.000 2.250 231 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 231 E C 2.141 178.698 176.600 -0.072 0.000 0.986 231 E CA 0.484 56.842 56.400 -0.072 0.000 0.849 231 E CB 0.457 30.117 29.700 -0.067 0.000 0.797 231 E HN 0.292 nan 8.360 nan 0.000 0.482 232 V N -1.086 118.766 119.914 -0.103 0.000 2.685 232 V HA 0.004 4.124 4.120 -0.000 0.000 0.244 232 V C 1.813 177.876 176.094 -0.052 0.000 1.054 232 V CA 0.559 62.805 62.300 -0.090 0.000 1.076 232 V CB -0.389 31.356 31.823 -0.130 0.000 0.725 232 V HN -0.033 nan 8.190 nan 0.000 0.467 233 K N 1.666 122.015 120.400 -0.086 0.000 2.056 233 K HA -0.219 4.101 4.320 -0.000 0.000 0.225 233 K C 0.116 176.761 176.600 0.074 0.000 1.053 233 K CA 3.075 59.364 56.287 0.003 0.000 0.966 233 K CB -2.018 30.455 32.500 -0.045 0.000 0.735 233 K HN 0.503 nan 8.250 nan 0.000 0.455 234 P HA -0.196 nan 4.420 nan 0.000 0.216 234 P C 0.701 178.031 177.300 0.051 0.000 1.153 234 P CA 1.574 64.702 63.100 0.047 0.000 0.858 234 P CB -0.006 31.707 31.700 0.022 0.000 0.789 235 E N -0.474 119.744 120.200 0.031 0.000 2.070 235 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 235 E C 2.137 178.770 176.600 0.055 0.000 1.004 235 E CA 1.135 57.553 56.400 0.030 0.000 0.805 235 E CB -0.517 29.185 29.700 0.003 0.000 0.744 235 E HN 0.231 nan 8.360 nan 0.000 0.451 236 I N 0.809 121.422 120.570 0.071 0.000 2.179 236 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 236 I C 2.616 178.818 176.117 0.143 0.000 1.088 236 I CA 1.005 62.369 61.300 0.106 0.000 1.357 236 I CB -0.862 37.228 38.000 0.151 0.000 1.051 236 I HN 0.109 nan 8.210 nan 0.000 0.409 237 A N 0.892 123.799 122.820 0.145 0.000 1.884 237 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 237 A C 2.249 179.897 177.584 0.107 0.000 1.197 237 A CA 2.285 54.401 52.037 0.132 0.000 0.637 237 A CB -0.896 18.172 19.000 0.113 0.000 0.827 237 A HN 0.483 nan 8.150 nan 0.000 0.450 238 E N -1.139 119.113 120.200 0.087 0.000 2.021 238 E HA -0.247 4.103 4.350 -0.000 0.000 0.200 238 E C 1.960 178.612 176.600 0.087 0.000 1.015 238 E CA 1.444 57.886 56.400 0.071 0.000 0.824 238 E CB -0.334 29.401 29.700 0.059 0.000 0.762 238 E HN 0.451 nan 8.360 nan 0.000 0.454 239 L N 0.938 122.232 121.223 0.120 0.000 2.089 239 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 239 L C 2.114 179.113 176.870 0.214 0.000 1.079 239 L CA 2.213 57.167 54.840 0.191 0.000 0.758 239 L CB -0.759 41.413 42.059 0.189 0.000 0.891 239 L HN 0.128 nan 8.230 nan 0.000 0.433 240 A N -1.405 121.520 122.820 0.175 0.000 2.121 240 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 240 A C 2.033 179.672 177.584 0.091 0.000 1.154 240 A CA 1.266 53.403 52.037 0.166 0.000 0.679 240 A CB -0.504 18.595 19.000 0.165 0.000 0.795 240 A HN 0.587 nan 8.150 nan 0.000 0.458 241 E N -0.678 119.554 120.200 0.055 0.000 2.274 241 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 241 E C 1.331 177.891 176.600 -0.067 0.000 0.996 241 E CA 1.492 57.895 56.400 0.004 0.000 0.840 241 E CB -0.074 29.630 29.700 0.007 0.000 0.772 241 E HN 0.619 nan 8.360 nan 0.000 0.491 242 T N -0.732 113.733 114.554 -0.149 0.000 3.038 242 T HA 0.050 4.400 4.350 -0.000 0.000 0.244 242 T C -0.118 174.221 174.700 -0.602 0.000 1.016 242 T CA 0.247 62.095 62.100 -0.419 0.000 1.098 242 T CB 0.151 68.652 68.868 -0.612 0.000 0.954 242 T HN 0.005 nan 8.240 nan 0.000 0.469 243 Y N 1.433 121.758 120.300 0.042 0.000 2.388 243 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 243 Y C -2.123 173.814 175.900 0.063 0.000 0.963 243 Y CA -3.045 55.083 58.100 0.046 0.000 1.240 243 Y CB 1.381 39.872 38.460 0.051 0.000 1.118 243 Y HN -0.026 nan 8.280 nan 0.000 0.484 244 P HA -0.100 nan 4.420 nan 0.000 0.217 244 P C 0.850 178.246 177.300 0.159 0.000 1.151 244 P CA 1.231 64.403 63.100 0.119 0.000 0.828 244 P CB 0.539 32.280 31.700 0.068 0.000 0.788 245 E N -0.311 119.998 120.200 0.183 0.000 2.233 245 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 245 E C 1.909 178.655 176.600 0.243 0.000 1.004 245 E CA 0.923 57.458 56.400 0.226 0.000 0.819 245 E CB -1.394 28.424 29.700 0.198 0.000 0.738 245 E HN 0.099 nan 8.360 nan 0.000 0.478 246 V N 0.863 120.929 119.914 0.253 0.000 2.548 246 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 246 V C 2.235 178.513 176.094 0.306 0.000 1.055 246 V CA 1.528 64.046 62.300 0.363 0.000 1.065 246 V CB -0.462 31.579 31.823 0.364 0.000 0.681 246 V HN 0.252 nan 8.190 nan 0.000 0.462 247 K N 0.803 121.326 120.400 0.204 0.000 2.228 247 K HA -0.275 4.045 4.320 -0.000 0.000 0.205 247 K C 2.136 178.793 176.600 0.094 0.000 1.045 247 K CA 1.593 57.968 56.287 0.147 0.000 0.931 247 K CB -0.309 32.260 32.500 0.115 0.000 0.727 247 K HN 0.458 nan 8.250 nan 0.000 0.458 248 A N 0.956 123.814 122.820 0.062 0.000 1.903 248 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 248 A C 1.854 179.325 177.584 -0.188 0.000 1.191 248 A CA 1.744 53.739 52.037 -0.071 0.000 0.638 248 A CB -0.892 18.021 19.000 -0.145 0.000 0.823 248 A HN 0.366 nan 8.150 nan 0.000 0.451 249 F N 1.193 121.066 119.950 -0.128 0.000 2.065 249 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 249 F C 2.981 178.280 175.800 -0.835 0.000 1.112 249 F CA 2.127 59.818 58.000 -0.516 0.000 1.212 249 F CB -1.337 37.425 39.000 -0.396 0.000 0.975 249 F HN 0.389 nan 8.300 nan 0.000 0.476 250 T N -1.621 112.831 114.554 -0.170 0.000 2.597 250 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 250 T C 1.538 176.262 174.700 0.040 0.000 1.053 250 T CA 1.757 63.850 62.100 -0.012 0.000 1.165 250 T CB -0.881 68.078 68.868 0.152 0.000 0.863 250 T HN 0.142 nan 8.240 nan 0.000 0.427 251 D N 0.704 121.129 120.400 0.042 0.000 2.149 251 D HA -0.039 4.601 4.640 -0.000 0.000 0.198 251 D C 1.639 177.984 176.300 0.075 0.000 0.990 251 D CA 0.794 54.833 54.000 0.065 0.000 0.839 251 D CB -0.652 40.181 40.800 0.056 0.000 0.948 251 D HN 0.467 nan 8.370 nan 0.000 0.460 252 F N 0.925 120.811 119.950 -0.106 0.000 2.075 252 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 252 F C 2.014 177.868 175.800 0.089 0.000 1.113 252 F CA 1.236 59.199 58.000 -0.062 0.000 1.218 252 F CB -0.332 38.564 39.000 -0.174 0.000 0.984 252 F HN -0.200 nan 8.300 nan 0.000 0.472 253 F N 1.006 121.147 119.950 0.320 0.000 2.192 253 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 253 F C 2.539 178.332 175.800 -0.011 0.000 1.079 253 F CA 0.753 58.851 58.000 0.164 0.000 1.303 253 F CB -1.919 37.197 39.000 0.192 0.000 1.024 253 F HN 0.112 nan 8.300 nan 0.000 0.494 254 A N -0.258 122.676 122.820 0.189 0.000 2.235 254 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 254 A C 2.024 179.603 177.584 -0.008 0.000 1.172 254 A CA 0.529 52.618 52.037 0.087 0.000 0.786 254 A CB -0.461 18.589 19.000 0.083 0.000 0.804 254 A HN 0.419 nan 8.150 nan 0.000 0.479 255 R N -1.171 119.264 120.500 -0.109 0.000 2.412 255 R HA 0.173 4.513 4.340 -0.000 0.000 0.212 255 R C 0.803 176.978 176.300 -0.208 0.000 0.878 255 R CA 0.398 56.406 56.100 -0.154 0.000 1.022 255 R CB -0.240 29.959 30.300 -0.170 0.000 1.265 255 R HN 0.314 nan 8.270 nan 0.000 0.620 256 S N 1.252 116.755 115.700 -0.328 0.000 2.573 256 S HA -0.053 4.417 4.470 -0.000 0.000 0.297 256 S C 0.967 175.515 174.600 -0.086 0.000 1.280 256 S CA 0.803 58.854 58.200 -0.247 0.000 1.061 256 S CB 0.604 63.712 63.200 -0.152 0.000 0.812 256 S HN 0.448 nan 8.310 nan 0.000 0.500 257 T N 2.809 117.334 114.554 -0.048 0.000 3.177 257 T HA 0.269 4.619 4.350 -0.000 0.000 0.262 257 T C 1.313 176.007 174.700 -0.010 0.000 0.959 257 T CA -0.554 61.526 62.100 -0.033 0.000 0.996 257 T CB -0.094 68.750 68.868 -0.040 0.000 1.185 257 T HN 0.546 nan 8.240 nan 0.000 0.486 258 R N 2.399 122.917 120.500 0.029 0.000 2.319 258 R HA 0.405 4.745 4.340 -0.000 0.000 0.204 258 R C 1.397 177.723 176.300 0.045 0.000 0.954 258 R CA 0.641 56.767 56.100 0.043 0.000 1.066 258 R CB -0.721 29.628 30.300 0.081 0.000 0.991 258 R HN 0.671 nan 8.270 nan 0.000 0.486 259 G N 1.392 110.221 108.800 0.049 0.000 2.888 259 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.441 259 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.441 259 G C -0.171 174.806 174.900 0.128 0.000 1.461 259 G CA -0.365 44.774 45.100 0.065 0.000 0.897 259 G HN 0.250 nan 8.290 nan 0.000 0.547 260 L N -0.850 120.462 121.223 0.148 0.000 2.400 260 L HA 0.839 5.179 4.340 -0.000 0.000 0.264 260 L C 1.346 178.308 176.870 0.154 0.000 1.061 260 L CA -1.387 53.577 54.840 0.208 0.000 0.799 260 L CB 0.849 43.080 42.059 0.287 0.000 1.240 260 L HN 0.881 nan 8.230 nan 0.000 0.461 261 I N -1.067 119.614 120.570 0.185 0.000 2.696 261 I HA 0.492 4.662 4.170 -0.000 0.000 0.284 261 I C 0.005 176.219 176.117 0.162 0.000 1.129 261 I CA 0.010 61.388 61.300 0.130 0.000 1.410 261 I CB 0.541 38.614 38.000 0.122 0.000 1.399 261 I HN 0.665 nan 8.210 nan 0.000 0.579 262 R N 0.000 120.547 120.500 0.078 0.000 2.786 262 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 262 R CA 0.000 56.141 56.100 0.068 0.000 0.921 262 R CB 0.000 30.354 30.300 0.091 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535