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 1yc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 2.318 122.519 120.200 0.002 0.000 7.524 2 E HA -0.142 4.210 4.350 0.003 0.000 0.404 2 E C 0.027 176.629 176.600 0.004 0.000 0.526 2 E CA 1.005 57.407 56.400 0.002 0.000 0.977 2 E CB -0.262 29.438 29.700 0.001 0.000 0.947 2 E HN 0.520 nan 8.360 nan 0.000 0.263 3 D N 3.790 124.193 120.400 0.005 0.000 2.228 3 D HA -0.176 4.466 4.640 0.003 0.000 0.203 3 D C 1.143 177.448 176.300 0.008 0.000 0.988 3 D CA 1.611 55.615 54.000 0.007 0.000 0.864 3 D CB 0.197 41.002 40.800 0.008 0.000 0.928 3 D HN 0.501 nan 8.370 nan 0.000 0.469 4 E N 0.664 120.868 120.200 0.006 0.000 2.028 4 E HA -0.057 4.294 4.350 0.003 0.000 0.191 4 E C 2.332 178.935 176.600 0.004 0.000 0.988 4 E CA 0.386 56.789 56.400 0.006 0.000 0.799 4 E CB -0.231 29.469 29.700 0.001 0.000 0.755 4 E HN 0.322 nan 8.360 nan 0.000 0.447 5 I N 0.361 120.931 120.570 0.001 0.000 2.286 5 I HA -0.256 3.916 4.170 0.003 0.000 0.248 5 I C 2.573 178.692 176.117 0.004 0.000 1.115 5 I CA 0.937 62.237 61.300 0.000 0.000 1.392 5 I CB -0.200 37.799 38.000 -0.001 0.000 1.065 5 I HN 0.057 nan 8.210 nan 0.000 0.418 6 R N 1.003 121.507 120.500 0.006 0.000 2.066 6 R HA -0.173 4.168 4.340 0.003 0.000 0.232 6 R C 2.402 178.709 176.300 0.010 0.000 1.131 6 R CA 1.261 57.366 56.100 0.007 0.000 0.955 6 R CB -0.045 30.259 30.300 0.007 0.000 0.851 6 R HN 0.044 nan 8.270 nan 0.000 0.432 7 K N 0.489 120.897 120.400 0.012 0.000 2.097 7 K HA -0.065 4.257 4.320 0.003 0.000 0.206 7 K C 1.811 178.423 176.600 0.020 0.000 1.049 7 K CA 1.468 57.765 56.287 0.017 0.000 0.933 7 K CB -0.321 32.190 32.500 0.020 0.000 0.717 7 K HN 0.263 nan 8.250 nan 0.000 0.442 8 A N 0.799 123.629 122.820 0.017 0.000 1.902 8 A HA -0.114 4.207 4.320 0.003 0.000 0.217 8 A C 2.357 179.950 177.584 0.016 0.000 1.181 8 A CA 2.221 54.269 52.037 0.018 0.000 0.623 8 A CB -0.654 18.351 19.000 0.009 0.000 0.818 8 A HN 0.337 nan 8.150 nan 0.000 0.443 9 A N -0.236 122.591 122.820 0.012 0.000 1.930 9 A HA -0.135 4.187 4.320 0.003 0.000 0.217 9 A C 1.885 179.477 177.584 0.014 0.000 1.175 9 A CA 1.493 53.536 52.037 0.011 0.000 0.627 9 A CB -0.507 18.498 19.000 0.008 0.000 0.815 9 A HN 0.645 nan 8.150 nan 0.000 0.443 10 E N -0.180 120.029 120.200 0.015 0.000 2.085 10 E HA -0.181 4.170 4.350 0.003 0.000 0.194 10 E C 1.872 178.484 176.600 0.020 0.000 0.994 10 E CA 1.333 57.742 56.400 0.016 0.000 0.801 10 E CB -0.323 29.386 29.700 0.016 0.000 0.743 10 E HN 0.714 nan 8.360 nan 0.000 0.453 11 I N 0.965 121.549 120.570 0.024 0.000 2.163 11 I HA -0.269 3.903 4.170 0.003 0.000 0.240 11 I C 2.430 178.565 176.117 0.030 0.000 1.081 11 I CA 0.976 62.295 61.300 0.030 0.000 1.353 11 I CB -0.229 37.795 38.000 0.039 0.000 1.054 11 I HN 0.089 nan 8.210 nan 0.000 0.407 12 L N 0.656 121.894 121.223 0.025 0.000 2.017 12 L HA -0.189 4.153 4.340 0.003 0.000 0.208 12 L C 2.833 179.714 176.870 0.019 0.000 1.073 12 L CA 1.323 56.176 54.840 0.021 0.000 0.745 12 L CB -0.818 41.248 42.059 0.012 0.000 0.894 12 L HN 0.235 nan 8.230 nan 0.000 0.432 13 A N 0.403 123.233 122.820 0.017 0.000 2.084 13 A HA -0.240 4.082 4.320 0.003 0.000 0.221 13 A C 2.414 180.008 177.584 0.018 0.000 1.161 13 A CA 2.329 54.375 52.037 0.015 0.000 0.653 13 A CB -0.634 18.374 19.000 0.013 0.000 0.802 13 A HN 0.426 nan 8.150 nan 0.000 0.457 14 K N -0.042 120.371 120.400 0.022 0.000 2.358 14 K HA 0.353 4.675 4.320 0.003 0.000 0.197 14 K C 0.705 177.323 176.600 0.031 0.000 1.025 14 K CA 0.727 57.028 56.287 0.024 0.000 1.104 14 K CB -0.590 31.924 32.500 0.023 0.000 0.855 14 K HN 0.811 nan 8.250 nan 0.000 0.531 15 S N -0.683 115.039 115.700 0.036 0.000 2.489 15 S HA 0.565 5.037 4.470 0.003 0.000 0.291 15 S C 0.722 175.354 174.600 0.052 0.000 1.151 15 S CA 0.070 58.300 58.200 0.050 0.000 1.082 15 S CB 1.647 64.883 63.200 0.060 0.000 1.019 15 S HN 0.442 nan 8.310 nan 0.000 0.492 16 K N 0.484 120.928 120.400 0.073 0.000 2.397 16 K HA 0.266 4.587 4.320 0.003 0.000 0.202 16 K C 0.318 176.997 176.600 0.131 0.000 1.022 16 K CA 0.105 56.437 56.287 0.076 0.000 1.141 16 K CB -0.588 31.953 32.500 0.068 0.000 0.857 16 K HN 0.981 nan 8.250 nan 0.000 0.514 17 H N -0.739 118.351 119.070 0.033 0.000 3.225 17 H HA 0.518 5.075 4.556 0.002 0.000 0.205 17 H C -0.481 174.887 175.328 0.066 0.000 1.314 17 H CA -0.219 55.860 56.048 0.051 0.000 1.336 17 H CB 0.084 29.883 29.762 0.061 0.000 2.276 17 H HN 0.391 nan 8.280 nan 0.000 0.535 18 A N 1.131 123.976 122.820 0.041 0.000 2.316 18 A HA 0.636 4.958 4.320 0.003 0.000 0.284 18 A C -0.556 177.016 177.584 -0.020 0.000 1.115 18 A CA -0.404 51.657 52.037 0.040 0.000 0.812 18 A CB 0.815 19.822 19.000 0.011 0.000 1.064 18 A HN 0.257 nan 8.150 nan 0.000 0.489 19 V N 2.357 122.258 119.914 -0.021 0.000 2.540 19 V HA 0.434 4.556 4.120 0.003 0.000 0.302 19 V C -0.483 175.429 176.094 -0.305 0.000 1.035 19 V CA -0.493 61.740 62.300 -0.113 0.000 0.873 19 V CB 1.775 33.595 31.823 -0.006 0.000 0.992 19 V HN 0.658 nan 8.190 nan 0.000 0.428 20 V N 5.030 124.777 119.914 -0.279 0.000 2.417 20 V HA 0.479 4.601 4.120 0.003 0.000 0.291 20 V C -0.623 175.289 176.094 -0.302 0.000 1.024 20 V CA -0.539 61.575 62.300 -0.310 0.000 0.861 20 V CB 1.488 33.179 31.823 -0.220 0.000 0.985 20 V HN 0.707 nan 8.190 nan 0.000 0.436 21 F N 4.551 124.230 119.950 -0.451 0.000 2.443 21 F HA 0.766 5.295 4.527 0.002 0.000 0.335 21 F C 0.315 176.019 175.800 -0.160 0.000 1.104 21 F CA -0.053 57.784 58.000 -0.273 0.000 1.013 21 F CB 1.827 40.714 39.000 -0.188 0.000 1.136 21 F HN 0.618 nan 8.300 nan 0.000 0.470 22 T N 2.141 116.209 114.554 -0.811 0.000 2.909 22 T HA 0.862 5.213 4.350 0.003 0.000 0.299 22 T C -0.407 174.008 174.700 -0.474 0.000 1.073 22 T CA -0.519 61.331 62.100 -0.415 0.000 0.999 22 T CB 1.455 70.245 68.868 -0.131 0.000 1.098 22 T HN 0.900 nan 8.240 nan 0.000 0.477 23 G N -0.143 108.566 108.800 -0.151 0.000 3.175 23 G HA2 0.643 4.604 3.960 0.003 0.000 0.255 23 G HA3 0.643 4.604 3.960 0.003 0.000 0.255 23 G C 1.035 175.950 174.900 0.026 0.000 1.352 23 G CA -0.426 44.656 45.100 -0.030 0.000 1.037 23 G HN 1.081 nan 8.290 nan 0.000 0.556 24 A N -0.854 122.035 122.820 0.114 0.000 2.024 24 A HA 0.074 4.395 4.320 0.003 0.000 0.220 24 A C 2.479 180.082 177.584 0.032 0.000 1.164 24 A CA 2.454 54.544 52.037 0.087 0.000 0.643 24 A CB -0.996 18.096 19.000 0.155 0.000 0.806 24 A HN 1.244 nan 8.150 nan 0.000 0.451 25 G N -0.445 108.378 108.800 0.038 0.000 2.448 25 G HA2 -0.183 3.779 3.960 0.003 0.000 0.219 25 G HA3 -0.183 3.779 3.960 0.003 0.000 0.219 25 G C 1.402 176.280 174.900 -0.037 0.000 1.127 25 G CA 0.944 46.047 45.100 0.006 0.000 0.766 25 G HN 0.554 nan 8.290 nan 0.000 0.552 26 I N 0.175 120.703 120.570 -0.070 0.000 3.291 26 I HA 0.068 4.240 4.170 0.003 0.000 0.279 26 I C 1.523 177.538 176.117 -0.171 0.000 1.294 26 I CA 0.385 61.586 61.300 -0.165 0.000 1.428 26 I CB 0.326 38.177 38.000 -0.248 0.000 1.070 26 I HN 0.047 nan 8.210 nan 0.000 0.478 27 S N 0.011 115.684 115.700 -0.045 0.000 2.559 27 S HA 0.318 4.790 4.470 0.003 0.000 0.226 27 S C 1.749 176.354 174.600 0.010 0.000 1.000 27 S CA 0.401 58.626 58.200 0.041 0.000 0.948 27 S CB 0.645 63.867 63.200 0.037 0.000 0.870 27 S HN 0.503 nan 8.310 nan 0.000 0.497 28 A N 2.315 125.128 122.820 -0.011 0.000 1.877 28 A HA -0.105 4.217 4.320 0.003 0.000 0.216 28 A C 1.630 179.212 177.584 -0.002 0.000 1.186 28 A CA 1.217 53.246 52.037 -0.013 0.000 0.620 28 A CB -0.416 18.576 19.000 -0.013 0.000 0.822 28 A HN 0.512 nan 8.150 nan 0.000 0.443 29 E N 0.185 120.387 120.200 0.002 0.000 2.526 29 E HA 0.031 4.382 4.350 0.003 0.000 0.198 29 E C 1.052 177.670 176.600 0.031 0.000 1.091 29 E CA 0.451 56.859 56.400 0.013 0.000 0.880 29 E CB -0.025 29.681 29.700 0.009 0.000 0.873 29 E HN 0.505 nan 8.360 nan 0.000 0.527 30 S N -1.011 114.709 115.700 0.033 0.000 2.512 30 S HA 0.195 4.667 4.470 0.003 0.000 0.216 30 S C 1.264 175.873 174.600 0.014 0.000 1.006 30 S CA 0.385 58.604 58.200 0.032 0.000 0.915 30 S CB 1.222 64.440 63.200 0.030 0.000 0.824 30 S HN 0.476 nan 8.310 nan 0.000 0.497 31 G N 1.549 110.353 108.800 0.007 0.000 2.175 31 G HA2 -0.153 3.809 3.960 0.003 0.000 0.182 31 G HA3 -0.153 3.809 3.960 0.003 0.000 0.182 31 G C -0.080 174.811 174.900 -0.015 0.000 1.003 31 G CA -0.549 44.552 45.100 0.002 0.000 0.666 31 G HN 0.438 nan 8.290 nan 0.000 0.506 32 I N 3.276 123.829 120.570 -0.028 0.000 2.307 32 I HA 0.305 4.477 4.170 0.003 0.000 0.289 32 I C -1.649 174.425 176.117 -0.073 0.000 1.021 32 I CA -2.247 59.018 61.300 -0.058 0.000 1.224 32 I CB 1.458 39.417 38.000 -0.069 0.000 1.376 32 I HN -0.069 nan 8.210 nan 0.000 0.470 33 P HA 0.078 nan 4.420 nan 0.000 0.268 33 P C -0.059 177.154 177.300 -0.145 0.000 1.205 33 P CA -0.023 63.018 63.100 -0.097 0.000 0.771 33 P CB 0.663 32.302 31.700 -0.100 0.000 0.858 34 T N 1.932 116.429 114.554 -0.095 0.000 2.689 34 T HA 0.131 4.483 4.350 0.003 0.000 0.308 34 T C 0.892 175.516 174.700 -0.128 0.000 1.021 34 T CA 0.021 62.076 62.100 -0.074 0.000 0.973 34 T CB -0.098 68.786 68.868 0.027 0.000 1.113 34 T HN 0.213 nan 8.240 nan 0.000 0.522 35 F N 0.177 120.129 119.950 0.004 0.000 2.754 35 F HA 0.246 4.775 4.527 0.003 0.000 0.303 35 F C 1.368 177.167 175.800 -0.002 0.000 1.196 35 F CA -0.241 57.761 58.000 0.004 0.000 1.416 35 F CB -0.458 38.566 39.000 0.041 0.000 1.092 35 F HN 0.093 nan 8.300 nan 0.000 0.541 36 R N 0.297 120.865 120.500 0.113 0.000 2.585 36 R HA 0.274 4.616 4.340 0.003 0.000 0.275 36 R C 1.178 177.507 176.300 0.049 0.000 1.018 36 R CA 0.898 57.043 56.100 0.075 0.000 1.072 36 R CB -0.148 30.175 30.300 0.038 0.000 0.953 36 R HN 0.390 nan 8.270 nan 0.000 0.419 37 G N 2.598 111.428 108.800 0.051 0.000 2.295 37 G HA2 -0.337 3.625 3.960 0.003 0.000 0.287 37 G HA3 -0.337 3.625 3.960 0.003 0.000 0.287 37 G C 0.634 175.538 174.900 0.007 0.000 1.055 37 G CA 0.624 45.742 45.100 0.029 0.000 0.922 37 G HN 0.797 nan 8.290 nan 0.000 0.503 38 E N -0.567 119.655 120.200 0.035 0.000 2.208 38 E HA -0.063 4.289 4.350 0.003 0.000 0.193 38 E C 2.287 178.841 176.600 -0.078 0.000 0.988 38 E CA 1.552 57.933 56.400 -0.032 0.000 0.828 38 E CB -0.237 29.532 29.700 0.115 0.000 0.763 38 E HN 0.696 nan 8.360 nan 0.000 0.478 39 D N 0.127 120.555 120.400 0.046 0.000 2.092 39 D HA -0.133 4.508 4.640 0.003 0.000 0.193 39 D C 2.042 178.394 176.300 0.087 0.000 0.994 39 D CA 1.560 55.623 54.000 0.105 0.000 0.828 39 D CB -1.394 39.463 40.800 0.096 0.000 0.963 39 D HN 0.366 nan 8.370 nan 0.000 0.450 40 G N -0.046 108.781 108.800 0.044 0.000 2.418 40 G HA2 -0.026 3.936 3.960 0.003 0.000 0.217 40 G HA3 -0.026 3.936 3.960 0.003 0.000 0.217 40 G C 1.758 176.686 174.900 0.046 0.000 1.158 40 G CA 1.212 46.340 45.100 0.048 0.000 0.771 40 G HN 0.554 nan 8.290 nan 0.000 0.545 41 L N -0.329 120.864 121.223 -0.050 0.000 2.064 41 L HA -0.107 4.235 4.340 0.003 0.000 0.216 41 L C 2.303 179.209 176.870 0.060 0.000 1.077 41 L CA 1.721 56.500 54.840 -0.102 0.000 0.766 41 L CB -0.526 41.252 42.059 -0.469 0.000 0.890 41 L HN 0.491 nan 8.230 nan 0.000 0.435 42 W N -1.378 120.049 121.300 0.211 0.000 3.204 42 W HA 0.099 4.761 4.660 0.003 0.000 0.249 42 W C 2.376 178.957 176.519 0.102 0.000 1.322 42 W CA 0.054 57.495 57.345 0.159 0.000 1.593 42 W CB -0.254 29.269 29.460 0.105 0.000 1.122 42 W HN 0.115 nan 8.180 nan 0.000 0.710 43 R N 0.876 121.541 120.500 0.275 0.000 2.265 43 R HA 0.075 4.417 4.340 0.003 0.000 0.194 43 R C 1.420 177.771 176.300 0.085 0.000 0.931 43 R CA 0.725 56.915 56.100 0.151 0.000 1.032 43 R CB -0.424 29.935 30.300 0.097 0.000 0.980 43 R HN 0.248 nan 8.270 nan 0.000 0.497 44 K N -1.190 119.253 120.400 0.073 0.000 2.168 44 K HA 0.187 4.509 4.320 0.003 0.000 0.201 44 K C -0.373 176.057 176.600 -0.283 0.000 1.049 44 K CA 0.593 56.768 56.287 -0.187 0.000 0.974 44 K CB 0.329 32.593 32.500 -0.392 0.000 0.792 44 K HN 0.455 nan 8.250 nan 0.000 0.463 45 Y N 0.663 121.097 120.300 0.225 0.000 2.485 45 Y HA 0.234 4.786 4.550 0.003 0.000 0.345 45 Y C -0.449 175.563 175.900 0.187 0.000 0.998 45 Y CA -2.220 55.992 58.100 0.186 0.000 1.059 45 Y CB 0.885 39.429 38.460 0.139 0.000 1.234 45 Y HN -0.126 nan 8.280 nan 0.000 0.461 46 D N 4.413 124.931 120.400 0.197 0.000 2.338 46 D HA 0.130 4.772 4.640 0.003 0.000 0.255 46 D C -1.579 174.661 176.300 -0.099 0.000 1.237 46 D CA -2.414 51.606 54.000 0.032 0.000 0.883 46 D CB 1.241 42.039 40.800 -0.002 0.000 1.087 46 D HN 0.233 nan 8.370 nan 0.000 0.485 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 1.127 178.226 177.300 -0.334 0.000 1.150 47 P CA 0.754 63.375 63.100 -0.798 0.000 0.837 47 P CB 0.434 31.114 31.700 -1.699 0.000 0.786 48 E N 1.047 121.077 120.200 -0.285 0.000 2.110 48 E HA -0.200 4.152 4.350 0.003 0.000 0.193 48 E C 1.952 178.525 176.600 -0.045 0.000 0.988 48 E CA 1.552 57.865 56.400 -0.144 0.000 0.804 48 E CB -0.091 29.523 29.700 -0.145 0.000 0.745 48 E HN 0.523 nan 8.360 nan 0.000 0.458 49 E N -0.125 120.049 120.200 -0.043 0.000 2.250 49 E HA -0.068 4.283 4.350 0.003 0.000 0.192 49 E C 2.056 178.678 176.600 0.037 0.000 0.986 49 E CA 1.123 57.528 56.400 0.008 0.000 0.849 49 E CB -0.132 29.577 29.700 0.015 0.000 0.797 49 E HN 0.185 nan 8.360 nan 0.000 0.482 50 V N -2.512 117.389 119.914 -0.022 0.000 3.644 50 V HA 0.511 4.632 4.120 0.003 0.000 0.267 50 V C 1.403 177.551 176.094 0.089 0.000 1.277 50 V CA 0.369 62.646 62.300 -0.039 0.000 1.096 50 V CB 0.745 32.315 31.823 -0.423 0.000 0.828 50 V HN 0.281 nan 8.190 nan 0.000 0.446 51 A N 0.622 123.498 122.820 0.093 0.000 2.592 51 A HA 0.685 5.007 4.320 0.003 0.000 0.290 51 A C 0.607 178.275 177.584 0.139 0.000 0.998 51 A CA 0.468 52.625 52.037 0.200 0.000 0.983 51 A CB -0.052 19.065 19.000 0.196 0.000 1.240 51 A HN 0.807 nan 8.150 nan 0.000 0.535 52 S N -1.110 114.674 115.700 0.140 0.000 2.600 52 S HA 0.569 5.041 4.470 0.003 0.000 0.300 52 S C 0.744 175.379 174.600 0.058 0.000 1.087 52 S CA -0.318 57.952 58.200 0.116 0.000 0.965 52 S CB 1.183 64.463 63.200 0.133 0.000 1.089 52 S HN 0.556 nan 8.310 nan 0.000 0.496 53 I N 2.041 122.621 120.570 0.018 0.000 2.361 53 I HA -0.062 4.110 4.170 0.003 0.000 0.251 53 I C 2.300 178.487 176.117 0.117 0.000 1.133 53 I CA 1.690 63.004 61.300 0.024 0.000 1.413 53 I CB -0.583 37.408 38.000 -0.014 0.000 1.073 53 I HN 0.827 nan 8.210 nan 0.000 0.424 54 S N 0.051 115.802 115.700 0.084 0.000 2.355 54 S HA -0.066 4.405 4.470 0.003 0.000 0.222 54 S C 2.118 176.774 174.600 0.094 0.000 1.031 54 S CA 1.245 59.492 58.200 0.079 0.000 0.993 54 S CB -0.883 62.343 63.200 0.043 0.000 0.859 54 S HN 0.643 nan 8.310 nan 0.000 0.453 55 G N -0.168 108.687 108.800 0.091 0.000 2.422 55 G HA2 -0.143 3.819 3.960 0.003 0.000 0.218 55 G HA3 -0.143 3.819 3.960 0.003 0.000 0.218 55 G C 1.241 176.205 174.900 0.107 0.000 1.140 55 G CA 0.576 45.725 45.100 0.082 0.000 0.775 55 G HN 0.556 nan 8.290 nan 0.000 0.545 56 F N 1.347 121.300 119.950 0.004 0.000 2.146 56 F HA 0.101 4.630 4.527 0.003 0.000 0.298 56 F C 2.598 178.458 175.800 0.100 0.000 1.096 56 F CA 1.518 59.510 58.000 -0.013 0.000 1.275 56 F CB 0.076 38.986 39.000 -0.151 0.000 1.008 56 F HN 0.027 nan 8.300 nan 0.000 0.480 57 K N -0.266 120.283 120.400 0.248 0.000 2.217 57 K HA -0.122 4.199 4.320 0.003 0.000 0.202 57 K C 2.199 178.945 176.600 0.242 0.000 1.051 57 K CA 0.994 57.454 56.287 0.287 0.000 0.952 57 K CB -0.169 32.457 32.500 0.211 0.000 0.736 57 K HN 0.194 nan 8.250 nan 0.000 0.453 58 R N 0.949 121.520 120.500 0.117 0.000 2.193 58 R HA 0.004 4.345 4.340 0.003 0.000 0.213 58 R C -0.089 176.231 176.300 0.034 0.000 1.055 58 R CA 0.827 56.975 56.100 0.080 0.000 0.995 58 R CB 0.222 30.552 30.300 0.050 0.000 0.893 58 R HN 0.135 nan 8.270 nan 0.000 0.459 59 N N -1.237 117.426 118.700 -0.062 0.000 3.547 59 N HA 0.044 4.786 4.740 0.003 0.000 0.203 59 N C -2.607 172.742 175.510 -0.268 0.000 1.410 59 N CA -0.844 52.115 53.050 -0.152 0.000 0.811 59 N CB 1.360 39.813 38.487 -0.056 0.000 1.665 59 N HN -0.209 nan 8.380 nan 0.000 0.686 60 P HA -0.144 nan 4.420 nan 0.000 0.216 60 P C 1.062 178.367 177.300 0.010 0.000 1.150 60 P CA 1.155 63.878 63.100 -0.628 0.000 0.843 60 P CB 0.203 31.400 31.700 -0.838 0.000 0.787 61 R N -0.393 120.122 120.500 0.025 0.000 2.105 61 R HA -0.104 4.237 4.340 0.003 0.000 0.239 61 R C 2.313 178.742 176.300 0.216 0.000 1.135 61 R CA 1.494 57.697 56.100 0.171 0.000 0.967 61 R CB -1.182 29.153 30.300 0.058 0.000 0.861 61 R HN 0.166 nan 8.270 nan 0.000 0.442 62 A N 1.242 124.152 122.820 0.150 0.000 1.873 62 A HA -0.237 4.084 4.320 0.003 0.000 0.218 62 A C 2.009 179.745 177.584 0.254 0.000 1.193 62 A CA 1.505 53.649 52.037 0.179 0.000 0.629 62 A CB -0.755 18.320 19.000 0.125 0.000 0.826 62 A HN 0.408 nan 8.150 nan 0.000 0.447 63 F N -1.030 118.988 119.950 0.113 0.000 2.069 63 F HA -0.207 4.321 4.527 0.003 0.000 0.298 63 F C 2.103 177.975 175.800 0.120 0.000 1.113 63 F CA 2.024 60.082 58.000 0.096 0.000 1.214 63 F CB -0.461 38.551 39.000 0.020 0.000 0.978 63 F HN 0.393 nan 8.300 nan 0.000 0.474 64 W N 0.981 122.453 121.300 0.285 0.000 2.358 64 W HA -0.125 4.536 4.660 0.003 0.000 0.303 64 W C 2.475 179.062 176.519 0.115 0.000 1.208 64 W CA 1.411 58.872 57.345 0.194 0.000 1.274 64 W CB -0.462 29.193 29.460 0.326 0.000 1.138 64 W HN 0.053 nan 8.180 nan 0.000 0.515 65 E N -0.528 119.872 120.200 0.332 0.000 2.150 65 E HA -0.210 4.142 4.350 0.003 0.000 0.193 65 E C 1.828 178.525 176.600 0.161 0.000 0.985 65 E CA 1.186 57.709 56.400 0.204 0.000 0.814 65 E CB -0.480 29.333 29.700 0.189 0.000 0.752 65 E HN 0.359 nan 8.360 nan 0.000 0.466 66 F N 1.298 121.234 119.950 -0.024 0.000 2.113 66 F HA -0.204 4.324 4.527 0.003 0.000 0.297 66 F C 2.309 177.970 175.800 -0.231 0.000 1.103 66 F CA 1.287 59.172 58.000 -0.192 0.000 1.248 66 F CB 0.015 38.849 39.000 -0.277 0.000 0.999 66 F HN -0.131 nan 8.300 nan 0.000 0.475 67 S N 1.063 116.537 115.700 -0.377 0.000 2.382 67 S HA -0.206 4.265 4.470 0.003 0.000 0.228 67 S C 1.951 176.534 174.600 -0.028 0.000 1.027 67 S CA 1.713 59.686 58.200 -0.378 0.000 0.991 67 S CB -0.380 62.636 63.200 -0.307 0.000 0.823 67 S HN 0.428 nan 8.310 nan 0.000 0.469 68 M N 1.045 120.693 119.600 0.079 0.000 2.159 68 M HA -0.139 4.343 4.480 0.003 0.000 0.263 68 M C 2.107 178.352 176.300 -0.091 0.000 1.063 68 M CA 1.399 56.643 55.300 -0.094 0.000 1.110 68 M CB -0.531 31.898 32.600 -0.285 0.000 1.374 68 M HN 0.323 nan 8.290 nan 0.000 0.411 69 E N -0.299 119.843 120.200 -0.096 0.000 2.150 69 E HA -0.130 4.222 4.350 0.003 0.000 0.193 69 E C 1.901 178.428 176.600 -0.121 0.000 0.985 69 E CA 0.945 57.307 56.400 -0.063 0.000 0.814 69 E CB 0.130 29.857 29.700 0.046 0.000 0.752 69 E HN 0.436 nan 8.360 nan 0.000 0.466 70 M N 0.258 119.694 119.600 -0.273 0.000 2.657 70 M HA 0.065 4.547 4.480 0.003 0.000 0.262 70 M C 1.256 177.433 176.300 -0.204 0.000 1.213 70 M CA 0.534 55.656 55.300 -0.297 0.000 1.182 70 M CB -0.704 31.558 32.600 -0.564 0.000 1.303 70 M HN -0.194 nan 8.290 nan 0.000 0.501 71 K N 2.278 122.585 120.400 -0.155 0.000 2.419 71 K HA 0.388 4.710 4.320 0.003 0.000 0.282 71 K C 0.534 177.139 176.600 0.008 0.000 1.056 71 K CA 0.864 57.119 56.287 -0.053 0.000 1.035 71 K CB -1.649 30.899 32.500 0.080 0.000 0.921 71 K HN 0.505 nan 8.250 nan 0.000 0.472 72 D N 2.718 123.107 120.400 -0.018 0.000 2.435 72 D HA 0.106 4.747 4.640 0.003 0.000 0.257 72 D C 0.543 176.873 176.300 0.050 0.000 1.290 72 D CA 0.751 54.756 54.000 0.009 0.000 0.994 72 D CB -0.147 40.641 40.800 -0.019 0.000 1.014 72 D HN 0.542 nan 8.370 nan 0.000 0.378 73 K N 0.724 121.142 120.400 0.031 0.000 2.315 73 K HA 0.421 4.743 4.320 0.003 0.000 0.291 73 K C 0.735 177.366 176.600 0.053 0.000 1.074 73 K CA 0.020 56.343 56.287 0.060 0.000 0.936 73 K CB 0.874 33.397 32.500 0.037 0.000 1.049 73 K HN 0.345 nan 8.250 nan 0.000 0.471 74 L N 2.672 123.952 121.223 0.094 0.000 2.416 74 L HA 0.116 4.458 4.340 0.003 0.000 0.216 74 L C 0.328 177.017 176.870 -0.301 0.000 1.098 74 L CA 0.436 55.246 54.840 -0.050 0.000 0.840 74 L CB 0.170 42.211 42.059 -0.030 0.000 0.981 74 L HN 0.590 nan 8.230 nan 0.000 0.462 75 F N 0.403 120.393 119.950 0.068 0.000 2.855 75 F HA 0.406 4.935 4.527 0.003 0.000 0.317 75 F C 1.135 176.947 175.800 0.019 0.000 1.169 75 F CA -0.828 57.198 58.000 0.043 0.000 1.299 75 F CB -0.219 38.797 39.000 0.028 0.000 0.962 75 F HN -0.153 nan 8.300 nan 0.000 0.506 76 A N 0.548 123.426 122.820 0.097 0.000 2.507 76 A HA 0.324 4.646 4.320 0.003 0.000 0.235 76 A C 0.403 177.994 177.584 0.012 0.000 1.070 76 A CA 0.155 52.219 52.037 0.044 0.000 0.768 76 A CB 0.311 19.307 19.000 -0.007 0.000 1.011 76 A HN 0.453 nan 8.150 nan 0.000 0.502 77 E N 1.165 121.361 120.200 -0.005 0.000 2.336 77 E HA 0.427 4.779 4.350 0.003 0.000 0.267 77 E C -2.676 173.850 176.600 -0.123 0.000 0.906 77 E CA -2.127 54.252 56.400 -0.035 0.000 0.781 77 E CB 1.624 31.349 29.700 0.042 0.000 1.261 77 E HN 0.523 nan 8.360 nan 0.000 0.436 78 P HA -0.068 nan 4.420 nan 0.000 0.267 78 P C -0.914 176.332 177.300 -0.089 0.000 1.200 78 P CA 0.138 62.935 63.100 -0.506 0.000 0.772 78 P CB 0.410 31.602 31.700 -0.845 0.000 0.855 79 N N 2.536 121.327 118.700 0.152 0.000 2.530 79 N HA 0.344 5.086 4.740 0.003 0.000 0.283 79 N C -2.142 173.516 175.510 0.248 0.000 1.238 79 N CA -2.092 51.079 53.050 0.202 0.000 0.971 79 N CB -0.774 37.798 38.487 0.143 0.000 1.195 79 N HN 0.046 nan 8.380 nan 0.000 0.583 80 P HA -0.202 nan 4.420 nan 0.000 0.217 80 P C 0.921 178.299 177.300 0.130 0.000 1.151 80 P CA 2.301 65.533 63.100 0.219 0.000 0.849 80 P CB -0.139 31.630 31.700 0.114 0.000 0.787 81 A N -0.747 122.079 122.820 0.012 0.000 1.883 81 A HA -0.263 4.058 4.320 0.003 0.000 0.217 81 A C 1.925 179.432 177.584 -0.129 0.000 1.186 81 A CA 1.964 53.944 52.037 -0.095 0.000 0.624 81 A CB -1.871 17.004 19.000 -0.208 0.000 0.822 81 A HN 0.252 nan 8.150 nan 0.000 0.444 82 H N -2.107 116.877 119.070 -0.143 0.000 2.319 82 H HA -0.158 4.399 4.556 0.003 0.000 0.299 82 H C 1.870 177.098 175.328 -0.166 0.000 1.092 82 H CA 2.305 58.212 56.048 -0.235 0.000 1.302 82 H CB -0.411 29.060 29.762 -0.485 0.000 1.373 82 H HN 0.669 nan 8.280 nan 0.000 0.497 83 Y N 0.140 120.512 120.300 0.120 0.000 2.224 83 Y HA -0.199 4.353 4.550 0.002 0.000 0.289 83 Y C 2.722 178.647 175.900 0.042 0.000 1.146 83 Y CA 0.440 58.580 58.100 0.067 0.000 1.182 83 Y CB -0.221 38.266 38.460 0.045 0.000 0.983 83 Y HN 0.269 nan 8.280 nan 0.000 0.524 84 A N 0.340 123.261 122.820 0.168 0.000 1.902 84 A HA -0.183 4.139 4.320 0.003 0.000 0.217 84 A C 2.132 179.751 177.584 0.059 0.000 1.181 84 A CA 1.761 53.852 52.037 0.090 0.000 0.623 84 A CB -0.995 18.034 19.000 0.048 0.000 0.818 84 A HN 0.521 nan 8.150 nan 0.000 0.443 85 I N -0.521 120.079 120.570 0.050 0.000 2.546 85 I HA -0.200 3.972 4.170 0.003 0.000 0.255 85 I C 2.811 178.952 176.117 0.040 0.000 1.163 85 I CA 0.820 62.137 61.300 0.029 0.000 1.457 85 I CB -0.186 37.834 38.000 0.033 0.000 1.092 85 I HN 0.357 nan 8.210 nan 0.000 0.434 86 A N 0.403 123.270 122.820 0.078 0.000 1.929 86 A HA -0.196 4.125 4.320 0.003 0.000 0.216 86 A C 2.209 179.832 177.584 0.065 0.000 1.176 86 A CA 1.526 53.609 52.037 0.076 0.000 0.628 86 A CB -0.377 18.693 19.000 0.116 0.000 0.816 86 A HN 0.352 nan 8.150 nan 0.000 0.444 87 E N 0.352 120.598 120.200 0.078 0.000 2.153 87 E HA -0.102 4.250 4.350 0.003 0.000 0.194 87 E C 1.752 178.370 176.600 0.029 0.000 0.988 87 E CA 1.010 57.443 56.400 0.055 0.000 0.811 87 E CB -0.411 29.324 29.700 0.058 0.000 0.746 87 E HN 0.588 nan 8.360 nan 0.000 0.466 88 L N 0.302 121.537 121.223 0.021 0.000 2.141 88 L HA -0.123 4.219 4.340 0.003 0.000 0.209 88 L C 2.592 179.458 176.870 -0.007 0.000 1.094 88 L CA 1.596 56.438 54.840 0.003 0.000 0.763 88 L CB -0.351 41.704 42.059 -0.007 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 E N 0.259 120.455 120.200 -0.006 0.000 2.107 89 E HA -0.184 4.168 4.350 0.003 0.000 0.191 89 E C 2.310 178.905 176.600 -0.007 0.000 0.982 89 E CA 0.658 57.048 56.400 -0.018 0.000 0.809 89 E CB 0.170 29.859 29.700 -0.018 0.000 0.756 89 E HN 0.352 nan 8.360 nan 0.000 0.459 90 R N -0.266 120.238 120.500 0.007 0.000 2.115 90 R HA -0.034 4.308 4.340 0.003 0.000 0.230 90 R C 2.161 178.464 176.300 0.006 0.000 1.111 90 R CA 1.289 57.395 56.100 0.010 0.000 0.976 90 R CB -0.116 30.196 30.300 0.019 0.000 0.870 90 R HN 0.304 nan 8.270 nan 0.000 0.445 91 M N -0.738 118.865 119.600 0.005 0.000 2.619 91 M HA 0.085 4.567 4.480 0.003 0.000 0.251 91 M C 0.939 177.240 176.300 0.000 0.000 1.106 91 M CA 0.860 56.162 55.300 0.004 0.000 1.086 91 M CB 0.655 33.258 32.600 0.005 0.000 1.465 91 M HN 0.430 nan 8.290 nan 0.000 0.506 92 G N 0.480 109.276 108.800 -0.006 0.000 2.141 92 G HA2 -0.247 3.714 3.960 0.003 0.000 0.242 92 G HA3 -0.247 3.714 3.960 0.003 0.000 0.242 92 G C 0.575 175.467 174.900 -0.014 0.000 0.982 92 G CA 0.274 45.368 45.100 -0.010 0.000 0.662 92 G HN 0.497 nan 8.290 nan 0.000 0.527 93 I N -0.440 120.119 120.570 -0.017 0.000 2.681 93 I HA 0.126 4.297 4.170 0.003 0.000 0.247 93 I C 1.352 177.442 176.117 -0.045 0.000 1.091 93 I CA 0.299 61.589 61.300 -0.016 0.000 1.442 93 I CB -0.059 37.937 38.000 -0.006 0.000 1.219 93 I HN 0.011 nan 8.210 nan 0.000 0.451 94 V N 3.356 123.237 119.914 -0.055 0.000 2.455 94 V HA 0.064 4.186 4.120 0.003 0.000 0.273 94 V C 0.930 176.949 176.094 -0.126 0.000 1.045 94 V CA 0.122 62.370 62.300 -0.086 0.000 0.976 94 V CB 1.026 32.806 31.823 -0.072 0.000 0.993 94 V HN 0.258 nan 8.190 nan 0.000 0.475 95 K N 3.182 123.460 120.400 -0.204 0.000 2.354 95 K HA 0.506 4.828 4.320 0.003 0.000 0.194 95 K C 0.255 176.758 176.600 -0.162 0.000 1.038 95 K CA 0.509 56.635 56.287 -0.268 0.000 1.052 95 K CB 1.270 33.354 32.500 -0.695 0.000 0.861 95 K HN 0.745 nan 8.250 nan 0.000 0.535 96 A N 0.200 122.942 122.820 -0.130 0.000 2.605 96 A HA 0.560 4.882 4.320 0.003 0.000 0.294 96 A C -1.477 176.029 177.584 -0.130 0.000 1.062 96 A CA -0.605 51.376 52.037 -0.094 0.000 0.682 96 A CB 1.485 20.461 19.000 -0.040 0.000 1.278 96 A HN -0.145 nan 8.150 nan 0.000 0.410 97 V N 2.147 121.965 119.914 -0.161 0.000 2.487 97 V HA 0.514 4.636 4.120 0.003 0.000 0.298 97 V C -0.580 175.373 176.094 -0.236 0.000 1.028 97 V CA -0.213 61.927 62.300 -0.267 0.000 0.860 97 V CB 1.466 33.033 31.823 -0.427 0.000 0.991 97 V HN 0.684 nan 8.190 nan 0.000 0.427 98 I N 3.848 124.280 120.570 -0.230 0.000 2.362 98 I HA 0.568 4.740 4.170 0.003 0.000 0.289 98 I C 0.030 175.901 176.117 -0.410 0.000 0.994 98 I CA -0.075 61.125 61.300 -0.166 0.000 1.158 98 I CB 2.011 40.061 38.000 0.083 0.000 1.315 98 I HN 0.608 nan 8.210 nan 0.000 0.451 99 T N 3.648 117.979 114.554 -0.372 0.000 2.906 99 T HA 0.311 4.663 4.350 0.003 0.000 0.295 99 T C 0.095 174.571 174.700 -0.374 0.000 1.075 99 T CA -0.270 61.554 62.100 -0.460 0.000 1.005 99 T CB 2.067 70.817 68.868 -0.198 0.000 1.136 99 T HN 0.678 nan 8.240 nan 0.000 0.498 100 Q N 0.897 120.466 119.800 -0.384 0.000 2.281 100 Q HA 0.218 4.560 4.340 0.003 0.000 0.215 100 Q C -0.065 175.890 176.000 -0.074 0.000 0.867 100 Q CA -0.247 55.362 55.803 -0.323 0.000 0.940 100 Q CB 0.412 29.001 28.738 -0.248 0.000 1.111 100 Q HN 0.496 nan 8.270 nan 0.000 0.513 101 N N 1.224 119.901 118.700 -0.040 0.000 2.503 101 N HA 0.079 4.821 4.740 0.003 0.000 0.267 101 N C 0.712 176.234 175.510 0.018 0.000 1.214 101 N CA 0.243 53.310 53.050 0.028 0.000 0.959 101 N CB 0.773 39.270 38.487 0.016 0.000 1.142 101 N HN 0.222 nan 8.380 nan 0.000 0.455 102 I N -2.331 118.243 120.570 0.005 0.000 3.974 102 I HA 0.229 4.401 4.170 0.003 0.000 0.334 102 I C 0.345 176.418 176.117 -0.074 0.000 1.437 102 I CA -0.264 61.018 61.300 -0.029 0.000 1.113 102 I CB 0.072 38.044 38.000 -0.046 0.000 1.063 102 I HN 0.196 nan 8.210 nan 0.000 0.400 103 D N 1.156 121.513 120.400 -0.071 0.000 2.347 103 D HA -0.068 4.574 4.640 0.003 0.000 0.213 103 D C 1.328 177.571 176.300 -0.096 0.000 0.985 103 D CA 0.342 54.283 54.000 -0.098 0.000 0.879 103 D CB -0.109 40.627 40.800 -0.106 0.000 0.919 103 D HN 0.427 nan 8.370 nan 0.000 0.526 104 M N -0.872 118.688 119.600 -0.068 0.000 2.818 104 M HA -0.226 4.256 4.480 0.003 0.000 0.194 104 M C 0.518 176.746 176.300 -0.119 0.000 0.586 104 M CA 0.303 55.570 55.300 -0.055 0.000 0.664 104 M CB -1.533 31.045 32.600 -0.036 0.000 2.418 104 M HN 0.159 nan 8.290 nan 0.000 0.517 105 L N -0.914 120.164 121.223 -0.242 0.000 2.275 105 L HA -0.163 4.178 4.340 0.003 0.000 0.215 105 L C 2.471 179.058 176.870 -0.471 0.000 1.119 105 L CA 0.888 55.427 54.840 -0.502 0.000 0.790 105 L CB -0.635 40.855 42.059 -0.948 0.000 0.919 105 L HN 0.495 nan 8.230 nan 0.000 0.443 106 H N 0.053 119.046 119.070 -0.127 0.000 2.333 106 H HA -0.112 4.446 4.556 0.003 0.000 0.302 106 H C 2.273 177.554 175.328 -0.079 0.000 1.075 106 H CA 1.392 57.410 56.048 -0.050 0.000 1.348 106 H CB 0.066 29.816 29.762 -0.019 0.000 1.393 106 H HN 0.354 nan 8.280 nan 0.000 0.509 107 Q N 0.657 120.489 119.800 0.053 0.000 2.084 107 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 107 Q C 2.332 178.327 176.000 -0.008 0.000 0.978 107 Q CA 0.984 56.800 55.803 0.021 0.000 0.844 107 Q CB -0.106 28.642 28.738 0.017 0.000 0.898 107 Q HN 0.295 nan 8.270 nan 0.000 0.426 108 R N -0.105 120.364 120.500 -0.052 0.000 2.241 108 R HA 0.025 4.367 4.340 0.003 0.000 0.224 108 R C 1.605 177.874 176.300 -0.052 0.000 1.101 108 R CA 0.951 57.021 56.100 -0.049 0.000 0.995 108 R CB -0.118 30.134 30.300 -0.081 0.000 0.870 108 R HN 0.195 nan 8.270 nan 0.000 0.463 109 A N -0.398 122.346 122.820 -0.127 0.000 2.238 109 A HA 0.293 4.614 4.320 0.003 0.000 0.210 109 A C 1.389 179.010 177.584 0.061 0.000 1.179 109 A CA 0.713 52.647 52.037 -0.172 0.000 0.827 109 A CB 0.364 19.082 19.000 -0.470 0.000 0.856 109 A HN 0.392 nan 8.150 nan 0.000 0.488 110 G N -1.337 107.494 108.800 0.051 0.000 2.192 110 G HA2 -0.174 3.788 3.960 0.003 0.000 0.193 110 G HA3 -0.174 3.788 3.960 0.003 0.000 0.193 110 G C 0.299 175.229 174.900 0.051 0.000 0.999 110 G CA 0.118 45.260 45.100 0.070 0.000 0.659 110 G HN 0.518 nan 8.290 nan 0.000 0.503 111 S N 0.600 116.328 115.700 0.047 0.000 2.533 111 S HA 0.346 4.818 4.470 0.003 0.000 0.282 111 S C 1.487 176.097 174.600 0.016 0.000 1.304 111 S CA -0.157 58.061 58.200 0.029 0.000 1.063 111 S CB 1.132 64.351 63.200 0.031 0.000 0.881 111 S HN 0.444 nan 8.310 nan 0.000 0.493 112 R N 1.691 122.194 120.500 0.004 0.000 2.254 112 R HA 0.141 4.483 4.340 0.003 0.000 0.195 112 R C 0.767 177.065 176.300 -0.003 0.000 0.957 112 R CA 0.354 56.456 56.100 0.004 0.000 1.024 112 R CB 0.223 30.526 30.300 0.006 0.000 0.952 112 R HN 0.432 nan 8.270 nan 0.000 0.484 113 R N 1.237 121.726 120.500 -0.020 0.000 2.412 113 R HA 0.291 4.632 4.340 0.003 0.000 0.304 113 R C -1.702 174.567 176.300 -0.051 0.000 1.066 113 R CA -0.199 55.886 56.100 -0.024 0.000 0.923 113 R CB 1.426 31.713 30.300 -0.022 0.000 1.156 113 R HN -0.167 nan 8.270 nan 0.000 0.513 114 V N 6.508 126.397 119.914 -0.042 0.000 2.443 114 V HA 0.347 4.469 4.120 0.003 0.000 0.293 114 V C -0.234 175.832 176.094 -0.047 0.000 1.021 114 V CA -0.752 61.505 62.300 -0.071 0.000 0.848 114 V CB 1.774 33.567 31.823 -0.049 0.000 0.998 114 V HN 0.655 nan 8.190 nan 0.000 0.424 115 L N 4.755 125.942 121.223 -0.060 0.000 2.261 115 L HA 0.482 4.824 4.340 0.003 0.000 0.289 115 L C 0.315 177.157 176.870 -0.046 0.000 1.059 115 L CA -0.188 54.635 54.840 -0.028 0.000 0.816 115 L CB 0.818 42.872 42.059 -0.009 0.000 1.191 115 L HN 0.660 nan 8.230 nan 0.000 0.431 116 E N 4.451 124.636 120.200 -0.025 0.000 1.993 116 E HA 0.146 4.498 4.350 0.003 0.000 0.271 116 E C 0.779 177.370 176.600 -0.015 0.000 1.008 116 E CA -0.263 56.118 56.400 -0.032 0.000 0.814 116 E CB 1.049 30.743 29.700 -0.010 0.000 1.098 116 E HN 0.626 nan 8.360 nan 0.000 0.407 117 L N 1.914 123.099 121.223 -0.062 0.000 2.187 117 L HA -0.183 4.159 4.340 0.003 0.000 0.213 117 L C 1.206 178.125 176.870 0.082 0.000 1.100 117 L CA 0.956 55.771 54.840 -0.043 0.000 0.765 117 L CB -0.288 41.683 42.059 -0.147 0.000 0.904 117 L HN 0.580 nan 8.230 nan 0.000 0.437 118 H N -0.695 118.388 119.070 0.022 0.000 2.528 118 H HA 0.395 4.953 4.556 0.003 0.000 0.282 118 H C 1.095 176.413 175.328 -0.016 0.000 1.097 118 H CA 0.112 56.166 56.048 0.010 0.000 1.121 118 H CB 0.062 29.837 29.762 0.022 0.000 1.590 118 H HN 0.303 nan 8.280 nan 0.000 0.553 119 G N 1.013 109.866 108.800 0.089 0.000 2.593 119 G HA2 -0.134 3.828 3.960 0.003 0.000 0.237 119 G HA3 -0.134 3.828 3.960 0.003 0.000 0.237 119 G C -0.243 174.661 174.900 0.006 0.000 1.312 119 G CA -0.025 45.092 45.100 0.029 0.000 0.896 119 G HN 0.889 nan 8.290 nan 0.000 0.574 120 S N -2.669 113.015 115.700 -0.027 0.000 2.611 120 S HA 0.635 5.107 4.470 0.003 0.000 0.268 120 S C 0.526 175.064 174.600 -0.104 0.000 1.156 120 S CA 0.165 58.332 58.200 -0.055 0.000 0.817 120 S CB 1.456 64.636 63.200 -0.033 0.000 1.122 120 S HN 0.923 nan 8.310 nan 0.000 0.466 121 M N 2.208 121.708 119.600 -0.167 0.000 2.618 121 M HA 0.066 4.548 4.480 0.003 0.000 0.240 121 M C 1.521 177.740 176.300 -0.135 0.000 1.123 121 M CA 0.510 55.630 55.300 -0.299 0.000 1.060 121 M CB -1.531 30.734 32.600 -0.559 0.000 1.535 121 M HN 0.941 nan 8.290 nan 0.000 0.507 122 D N 1.267 121.653 120.400 -0.023 0.000 2.126 122 D HA -0.184 4.457 4.640 0.003 0.000 0.190 122 D C 0.334 176.720 176.300 0.143 0.000 1.001 122 D CA 1.494 55.536 54.000 0.071 0.000 0.841 122 D CB 0.061 40.890 40.800 0.049 0.000 0.949 122 D HN 0.294 nan 8.370 nan 0.000 0.446 123 K N -0.994 119.475 120.400 0.115 0.000 2.443 123 K HA 0.610 4.932 4.320 0.003 0.000 0.251 123 K C -1.095 175.613 176.600 0.181 0.000 0.972 123 K CA -0.947 55.445 56.287 0.176 0.000 0.833 123 K CB 2.395 34.973 32.500 0.130 0.000 1.317 123 K HN -0.074 nan 8.250 nan 0.000 0.441 124 L N 0.713 122.106 121.223 0.284 0.000 2.354 124 L HA 0.480 4.822 4.340 0.003 0.000 0.264 124 L C -0.958 176.091 176.870 0.298 0.000 1.008 124 L CA -0.612 54.400 54.840 0.287 0.000 0.819 124 L CB 1.857 44.153 42.059 0.394 0.000 1.339 124 L HN 0.504 nan 8.230 nan 0.000 0.420 125 D N -0.036 120.505 120.400 0.235 0.000 2.646 125 D HA 0.229 4.871 4.640 0.003 0.000 0.245 125 D C -1.116 175.342 176.300 0.263 0.000 1.099 125 D CA -0.323 53.812 54.000 0.224 0.000 0.849 125 D CB 2.618 43.509 40.800 0.151 0.000 1.448 125 D HN 0.520 nan 8.370 nan 0.000 0.489 126 C N 3.558 123.023 119.300 0.275 0.000 2.499 126 C HA 0.144 4.605 4.460 0.003 0.000 0.386 126 C C 1.692 176.776 174.990 0.157 0.000 1.293 126 C CA -0.493 58.680 59.018 0.258 0.000 1.884 126 C CB -0.837 27.052 27.740 0.248 0.000 2.509 126 C HN 0.527 nan 8.230 nan 0.000 0.566 127 L N 4.609 125.950 121.223 0.195 0.000 2.395 127 L HA 0.058 4.400 4.340 0.003 0.000 0.218 127 L C 1.964 178.783 176.870 -0.086 0.000 1.130 127 L CA 1.490 56.396 54.840 0.110 0.000 0.826 127 L CB -0.996 41.184 42.059 0.203 0.000 0.941 127 L HN 0.757 nan 8.230 nan 0.000 0.451 128 D N -0.988 119.351 120.400 -0.101 0.000 2.290 128 D HA -0.050 4.592 4.640 0.003 0.000 0.224 128 D C 1.980 178.079 176.300 -0.335 0.000 0.967 128 D CA 1.384 55.276 54.000 -0.179 0.000 0.893 128 D CB 0.289 41.051 40.800 -0.063 0.000 1.037 128 D HN 0.467 nan 8.370 nan 0.000 0.477 129 C N -0.735 118.409 119.300 -0.261 0.000 3.065 129 C HA 0.277 4.739 4.460 0.003 0.000 0.285 129 C C 0.632 175.495 174.990 -0.213 0.000 1.257 129 C CA -0.142 58.746 59.018 -0.215 0.000 1.691 129 C CB -0.654 27.069 27.740 -0.027 0.000 2.089 129 C HN 0.373 nan 8.230 nan 0.000 0.630 130 H N -0.254 118.857 119.070 0.069 0.000 3.132 130 H HA -0.113 4.445 4.556 0.003 0.000 0.237 130 H C 0.067 175.405 175.328 0.017 0.000 1.189 130 H CA 1.386 57.462 56.048 0.047 0.000 1.129 130 H CB -1.994 27.784 29.762 0.027 0.000 1.225 130 H HN 0.680 nan 8.280 nan 0.000 0.323 131 E N 2.110 122.348 120.200 0.065 0.000 2.383 131 E HA 0.341 4.693 4.350 0.003 0.000 0.264 131 E C 0.475 176.991 176.600 -0.140 0.000 1.050 131 E CA 0.419 56.768 56.400 -0.086 0.000 0.896 131 E CB 0.773 30.391 29.700 -0.137 0.000 0.982 131 E HN 0.408 nan 8.360 nan 0.000 0.424 132 T N 1.045 115.436 114.554 -0.272 0.000 2.885 132 T HA 0.658 5.010 4.350 0.003 0.000 0.285 132 T C -0.870 173.620 174.700 -0.351 0.000 1.019 132 T CA -0.631 61.384 62.100 -0.142 0.000 1.010 132 T CB 0.524 69.378 68.868 -0.023 0.000 1.022 132 T HN 0.358 nan 8.240 nan 0.000 0.466 133 Y N -0.576 119.843 120.300 0.198 0.000 2.609 133 Y HA 0.528 5.080 4.550 0.003 0.000 0.342 133 Y C -0.133 175.894 175.900 0.211 0.000 1.058 133 Y CA -1.279 56.939 58.100 0.196 0.000 1.055 133 Y CB 1.802 40.465 38.460 0.338 0.000 1.292 133 Y HN 0.619 nan 8.280 nan 0.000 0.476 134 D N 0.510 121.106 120.400 0.325 0.000 2.193 134 D HA -0.032 4.610 4.640 0.003 0.000 0.249 134 D C 0.450 176.969 176.300 0.365 0.000 1.034 134 D CA -0.392 53.770 54.000 0.269 0.000 0.902 134 D CB 1.215 42.108 40.800 0.155 0.000 1.182 134 D HN 0.809 nan 8.370 nan 0.000 0.436 135 W N 2.256 123.646 121.300 0.150 0.000 2.331 135 W HA -0.288 4.373 4.660 0.003 0.000 0.291 135 W C 1.676 178.247 176.519 0.087 0.000 1.214 135 W CA 1.541 58.972 57.345 0.143 0.000 1.228 135 W CB 0.270 29.756 29.460 0.045 0.000 1.135 135 W HN 0.400 nan 8.180 nan 0.000 0.537 136 S N 0.305 116.002 115.700 -0.005 0.000 2.440 136 S HA -0.246 4.226 4.470 0.003 0.000 0.238 136 S C 1.200 175.661 174.600 -0.231 0.000 1.010 136 S CA 1.609 59.709 58.200 -0.166 0.000 0.972 136 S CB -0.655 62.523 63.200 -0.037 0.000 0.774 136 S HN 0.511 nan 8.310 nan 0.000 0.501 137 E N -0.215 119.835 120.200 -0.250 0.000 2.427 137 E HA 0.071 4.422 4.350 0.003 0.000 0.196 137 E C 0.639 176.814 176.600 -0.708 0.000 1.028 137 E CA 0.711 56.834 56.400 -0.461 0.000 0.864 137 E CB -0.126 29.238 29.700 -0.560 0.000 0.813 137 E HN 0.697 nan 8.360 nan 0.000 0.514 138 F N -1.053 118.668 119.950 -0.381 0.000 2.711 138 F HA 0.047 4.576 4.527 0.003 0.000 0.296 138 F C 1.945 177.361 175.800 -0.640 0.000 1.096 138 F CA -0.156 57.563 58.000 -0.469 0.000 1.280 138 F CB -0.105 38.630 39.000 -0.440 0.000 1.060 138 F HN -0.194 nan 8.300 nan 0.000 0.608 139 V N 0.943 120.335 119.914 -0.870 0.000 2.226 139 V HA -0.398 3.723 4.120 0.003 0.000 0.254 139 V C 2.155 178.141 176.094 -0.181 0.000 1.065 139 V CA 2.544 64.335 62.300 -0.849 0.000 1.039 139 V CB -0.965 30.371 31.823 -0.812 0.000 0.653 139 V HN 0.344 nan 8.190 nan 0.000 0.450 140 E N -0.008 120.154 120.200 -0.063 0.000 2.058 140 E HA -0.238 4.114 4.350 0.003 0.000 0.194 140 E C 2.042 178.661 176.600 0.032 0.000 0.997 140 E CA 1.525 57.958 56.400 0.054 0.000 0.801 140 E CB -0.320 29.392 29.700 0.021 0.000 0.746 140 E HN 0.684 nan 8.360 nan 0.000 0.450 141 D N 0.268 120.664 120.400 -0.007 0.000 2.144 141 D HA -0.153 4.488 4.640 0.003 0.000 0.199 141 D C 1.794 178.117 176.300 0.039 0.000 0.984 141 D CA 0.745 54.748 54.000 0.005 0.000 0.834 141 D CB -0.272 40.527 40.800 -0.002 0.000 0.955 141 D HN 0.121 nan 8.370 nan 0.000 0.465 142 F N 1.945 121.840 119.950 -0.091 0.000 2.134 142 F HA -0.132 4.397 4.527 0.003 0.000 0.299 142 F C 1.889 177.702 175.800 0.021 0.000 1.097 142 F CA 1.328 59.302 58.000 -0.043 0.000 1.264 142 F CB -0.349 38.631 39.000 -0.034 0.000 1.001 142 F HN -0.150 nan 8.300 nan 0.000 0.479 143 N N 0.015 118.817 118.700 0.171 0.000 2.453 143 N HA -0.160 4.582 4.740 0.003 0.000 0.183 143 N C 1.629 177.127 175.510 -0.019 0.000 1.041 143 N CA 0.954 54.063 53.050 0.098 0.000 0.900 143 N CB -0.145 38.480 38.487 0.231 0.000 0.961 143 N HN 0.388 nan 8.380 nan 0.000 0.443 144 K N 0.511 120.893 120.400 -0.031 0.000 2.444 144 K HA 0.208 4.529 4.320 0.003 0.000 0.193 144 K C 1.045 177.596 176.600 -0.082 0.000 1.024 144 K CA 0.641 56.902 56.287 -0.042 0.000 1.077 144 K CB -0.493 31.992 32.500 -0.024 0.000 0.833 144 K HN 0.327 nan 8.250 nan 0.000 0.517 145 G N 0.327 109.031 108.800 -0.161 0.000 2.132 145 G HA2 -0.216 3.746 3.960 0.003 0.000 0.228 145 G HA3 -0.216 3.746 3.960 0.003 0.000 0.228 145 G C -0.239 174.585 174.900 -0.128 0.000 1.000 145 G CA 0.181 45.169 45.100 -0.187 0.000 0.693 145 G HN 0.635 nan 8.290 nan 0.000 0.515 146 E N 0.150 120.287 120.200 -0.106 0.000 2.134 146 E HA 0.533 4.885 4.350 0.003 0.000 0.278 146 E C 0.751 177.317 176.600 -0.056 0.000 0.959 146 E CA -0.977 55.392 56.400 -0.051 0.000 0.783 146 E CB 0.497 30.179 29.700 -0.030 0.000 1.095 146 E HN 0.326 nan 8.360 nan 0.000 0.399 147 I N 7.330 127.877 120.570 -0.038 0.000 2.598 147 I HA 0.051 4.222 4.170 0.003 0.000 0.284 147 I C -1.684 174.266 176.117 -0.279 0.000 1.140 147 I CA -1.523 59.713 61.300 -0.106 0.000 1.420 147 I CB 0.303 38.340 38.000 0.061 0.000 1.387 147 I HN 0.408 nan 8.210 nan 0.000 0.553 148 P HA 0.046 nan 4.420 nan 0.000 0.266 148 P C -0.760 176.196 177.300 -0.574 0.000 1.195 148 P CA -0.017 62.628 63.100 -0.758 0.000 0.768 148 P CB 0.776 31.574 31.700 -1.503 0.000 0.838 149 R N 2.155 122.429 120.500 -0.376 0.000 2.584 149 R HA 0.337 4.679 4.340 0.003 0.000 0.276 149 R C -1.083 175.136 176.300 -0.136 0.000 1.046 149 R CA -0.717 55.164 56.100 -0.365 0.000 0.906 149 R CB 1.435 31.399 30.300 -0.559 0.000 1.215 149 R HN 0.582 nan 8.270 nan 0.000 0.449 150 C N 3.762 123.026 119.300 -0.061 0.000 2.633 150 C HA 0.159 4.620 4.460 0.003 0.000 0.415 150 C C 1.443 176.477 174.990 0.074 0.000 1.393 150 C CA 0.043 59.127 59.018 0.109 0.000 1.700 150 C CB -0.289 27.573 27.740 0.204 0.000 2.541 150 C HN 0.935 nan 8.230 nan 0.000 0.603 151 R N 2.327 122.905 120.500 0.130 0.000 2.275 151 R HA 0.043 4.384 4.340 0.003 0.000 0.199 151 R C 1.967 178.338 176.300 0.119 0.000 0.989 151 R CA 0.671 56.823 56.100 0.087 0.000 1.016 151 R CB 0.108 30.446 30.300 0.063 0.000 0.918 151 R HN 0.615 nan 8.270 nan 0.000 0.473 152 K N -0.410 120.095 120.400 0.175 0.000 2.141 152 K HA 0.041 4.363 4.320 0.003 0.000 0.202 152 K C 1.835 178.486 176.600 0.085 0.000 1.045 152 K CA 1.182 57.541 56.287 0.120 0.000 0.971 152 K CB 0.154 32.727 32.500 0.122 0.000 0.795 152 K HN 0.301 nan 8.250 nan 0.000 0.459 153 C N -1.538 117.818 119.300 0.093 0.000 3.392 153 C HA 0.509 4.971 4.460 0.003 0.000 0.301 153 C C 1.382 176.414 174.990 0.069 0.000 1.354 153 C CA 0.215 59.275 59.018 0.071 0.000 1.732 153 C CB -0.161 27.618 27.740 0.065 0.000 2.269 153 C HN 0.577 nan 8.230 nan 0.000 0.673 154 G N 1.752 110.586 108.800 0.057 0.000 2.155 154 G HA2 -0.235 3.727 3.960 0.003 0.000 0.257 154 G HA3 -0.235 3.727 3.960 0.003 0.000 0.257 154 G C 0.188 175.099 174.900 0.019 0.000 0.983 154 G CA 0.712 45.821 45.100 0.014 0.000 0.676 154 G HN 1.131 nan 8.290 nan 0.000 0.528 155 S N -1.275 114.477 115.700 0.086 0.000 2.585 155 S HA 0.504 4.976 4.470 0.003 0.000 0.273 155 S C 1.053 175.725 174.600 0.120 0.000 1.339 155 S CA -0.024 58.299 58.200 0.205 0.000 1.028 155 S CB 0.517 63.863 63.200 0.242 0.000 0.906 155 S HN 0.330 nan 8.310 nan 0.000 0.528 156 Y N 1.539 121.938 120.300 0.165 0.000 2.458 156 Y HA 0.299 4.851 4.550 0.003 0.000 0.256 156 Y C -0.315 175.549 175.900 -0.061 0.000 1.159 156 Y CA -0.244 57.850 58.100 -0.009 0.000 1.261 156 Y CB 0.064 38.442 38.460 -0.137 0.000 1.119 156 Y HN 0.615 nan 8.280 nan 0.000 0.524 157 Y N 0.063 120.488 120.300 0.209 0.000 2.767 157 Y HA 0.359 4.911 4.550 0.003 0.000 0.354 157 Y C -0.079 176.072 175.900 0.419 0.000 1.292 157 Y CA -1.050 57.203 58.100 0.255 0.000 1.749 157 Y CB -0.124 38.444 38.460 0.181 0.000 1.841 157 Y HN -0.294 nan 8.280 nan 0.000 0.454 158 V N 2.569 122.815 119.914 0.554 0.000 2.288 158 V HA 0.195 4.317 4.120 0.003 0.000 0.266 158 V C 0.124 176.554 176.094 0.560 0.000 1.048 158 V CA -1.158 61.394 62.300 0.419 0.000 0.842 158 V CB 0.871 32.745 31.823 0.086 0.000 1.064 158 V HN 0.376 nan 8.190 nan 0.000 0.472 159 K N 7.735 128.311 120.400 0.294 0.000 2.227 159 K HA 0.442 4.764 4.320 0.003 0.000 0.280 159 K C -2.457 174.081 176.600 -0.104 0.000 1.041 159 K CA -1.846 54.319 56.287 -0.204 0.000 0.905 159 K CB 1.732 33.865 32.500 -0.612 0.000 1.068 159 K HN 0.350 nan 8.250 nan 0.000 0.470 160 P HA 0.115 nan 4.420 nan 0.000 0.274 160 P C -0.915 176.281 177.300 -0.172 0.000 1.237 160 P CA -0.251 62.792 63.100 -0.093 0.000 0.793 160 P CB 0.652 32.266 31.700 -0.143 0.000 0.977 161 R N 0.946 121.390 120.500 -0.094 0.000 4.792 161 R HA 0.219 4.561 4.340 0.003 0.000 0.205 161 R C 0.219 176.459 176.300 -0.099 0.000 1.875 161 R CA -0.215 55.833 56.100 -0.087 0.000 1.588 161 R CB -0.673 29.609 30.300 -0.030 0.000 1.401 161 R HN 0.361 nan 8.270 nan 0.000 0.834 162 V N -2.923 116.901 119.914 -0.150 0.000 2.864 162 V HA 0.487 4.608 4.120 0.003 0.000 0.314 162 V C 0.361 176.368 176.094 -0.145 0.000 1.073 162 V CA -1.155 61.073 62.300 -0.120 0.000 0.956 162 V CB 2.098 33.845 31.823 -0.127 0.000 1.023 162 V HN -0.113 nan 8.190 nan 0.000 0.435 163 V N 4.633 124.485 119.914 -0.104 0.000 2.572 163 V HA 0.310 4.432 4.120 0.003 0.000 0.291 163 V C 0.344 176.308 176.094 -0.217 0.000 1.039 163 V CA 0.169 62.389 62.300 -0.133 0.000 1.055 163 V CB 0.528 32.297 31.823 -0.091 0.000 0.969 163 V HN 0.732 nan 8.190 nan 0.000 0.482 164 L N 3.725 124.817 121.223 -0.218 0.000 2.304 164 L HA 0.614 4.956 4.340 0.003 0.000 0.268 164 L C -0.319 176.441 176.870 -0.184 0.000 1.010 164 L CA -0.870 53.812 54.840 -0.264 0.000 0.813 164 L CB 1.267 43.179 42.059 -0.244 0.000 1.315 164 L HN 0.358 nan 8.230 nan 0.000 0.445 165 F N 0.776 120.688 119.950 -0.063 0.000 2.563 165 F HA 0.297 4.826 4.527 0.003 0.000 0.363 165 F C 1.391 177.150 175.800 -0.069 0.000 1.123 165 F CA 1.038 58.993 58.000 -0.075 0.000 1.307 165 F CB 0.058 38.992 39.000 -0.110 0.000 1.115 165 F HN 0.697 nan 8.300 nan 0.000 0.592 166 G N 1.181 110.074 108.800 0.155 0.000 2.217 166 G HA2 -0.225 3.737 3.960 0.003 0.000 0.246 166 G HA3 -0.225 3.737 3.960 0.003 0.000 0.246 166 G C -0.039 174.880 174.900 0.032 0.000 0.990 166 G CA 0.151 45.289 45.100 0.065 0.000 0.627 166 G HN 0.754 nan 8.290 nan 0.000 0.522 167 E N 1.136 121.348 120.200 0.020 0.000 2.244 167 E HA 0.702 5.053 4.350 0.003 0.000 0.266 167 E C -2.532 174.075 176.600 0.012 0.000 0.914 167 E CA -2.246 54.154 56.400 0.001 0.000 0.794 167 E CB 2.306 31.988 29.700 -0.031 0.000 1.210 167 E HN 0.192 nan 8.360 nan 0.000 0.414 168 P HA 0.137 nan 4.420 nan 0.000 0.274 168 P C -0.348 176.981 177.300 0.048 0.000 1.237 168 P CA -0.413 62.708 63.100 0.034 0.000 0.793 168 P CB 0.910 32.627 31.700 0.028 0.000 0.977 169 L N 2.782 124.056 121.223 0.085 0.000 2.439 169 L HA 0.197 4.539 4.340 0.003 0.000 0.269 169 L C -1.581 175.348 176.870 0.099 0.000 1.179 169 L CA -1.883 53.030 54.840 0.121 0.000 0.828 169 L CB 0.083 42.254 42.059 0.187 0.000 1.106 169 L HN 0.305 nan 8.230 nan 0.000 0.467 170 P HA -0.026 nan 4.420 nan 0.000 0.263 170 P C -0.185 177.170 177.300 0.091 0.000 1.247 170 P CA -0.166 62.978 63.100 0.073 0.000 0.876 170 P CB 0.831 32.570 31.700 0.064 0.000 0.928 171 Q N 3.515 123.363 119.800 0.080 0.000 2.077 171 Q HA -0.191 4.151 4.340 0.003 0.000 0.206 171 Q C 2.006 178.080 176.000 0.123 0.000 0.989 171 Q CA 1.915 57.775 55.803 0.095 0.000 0.853 171 Q CB -0.408 28.358 28.738 0.046 0.000 0.907 171 Q HN 0.565 nan 8.270 nan 0.000 0.418 172 R N -0.382 120.164 120.500 0.077 0.000 2.092 172 R HA -0.046 4.296 4.340 0.003 0.000 0.231 172 R C 2.381 178.787 176.300 0.176 0.000 1.119 172 R CA 1.467 57.626 56.100 0.100 0.000 0.970 172 R CB -0.259 30.061 30.300 0.034 0.000 0.864 172 R HN 0.217 nan 8.270 nan 0.000 0.440 173 T N 1.452 116.082 114.554 0.126 0.000 2.812 173 T HA -0.074 4.278 4.350 0.003 0.000 0.264 173 T C 1.667 176.443 174.700 0.126 0.000 1.042 173 T CA 0.802 62.968 62.100 0.110 0.000 1.140 173 T CB -0.129 68.783 68.868 0.073 0.000 0.870 173 T HN 0.069 nan 8.240 nan 0.000 0.445 174 L N 0.794 122.102 121.223 0.142 0.000 2.079 174 L HA 0.024 4.366 4.340 0.003 0.000 0.210 174 L C 1.944 178.911 176.870 0.162 0.000 1.081 174 L CA 1.631 56.555 54.840 0.140 0.000 0.752 174 L CB -0.814 41.347 42.059 0.170 0.000 0.896 174 L HN 0.246 nan 8.230 nan 0.000 0.433 175 F N 0.490 120.470 119.950 0.049 0.000 2.134 175 F HA -0.188 4.340 4.527 0.002 0.000 0.299 175 F C 2.393 178.212 175.800 0.032 0.000 1.097 175 F CA 1.991 60.016 58.000 0.042 0.000 1.264 175 F CB -0.194 38.830 39.000 0.040 0.000 1.001 175 F HN 0.204 nan 8.300 nan 0.000 0.479 176 E N -0.133 120.149 120.200 0.136 0.000 2.106 176 E HA -0.177 4.175 4.350 0.003 0.000 0.192 176 E C 2.328 178.904 176.600 -0.039 0.000 0.984 176 E CA 0.858 57.278 56.400 0.033 0.000 0.806 176 E CB -0.317 29.447 29.700 0.107 0.000 0.750 176 E HN 0.495 nan 8.360 nan 0.000 0.458 177 A N 1.044 123.863 122.820 -0.002 0.000 1.898 177 A HA -0.160 4.162 4.320 0.003 0.000 0.216 177 A C 2.121 179.675 177.584 -0.049 0.000 1.181 177 A CA 0.978 53.018 52.037 0.004 0.000 0.620 177 A CB -0.506 18.523 19.000 0.049 0.000 0.819 177 A HN 0.145 nan 8.150 nan 0.000 0.442 178 I N -0.495 120.019 120.570 -0.093 0.000 2.226 178 I HA -0.241 3.931 4.170 0.003 0.000 0.245 178 I C 2.562 178.550 176.117 -0.215 0.000 1.100 178 I CA 1.785 63.002 61.300 -0.138 0.000 1.374 178 I CB -0.250 37.676 38.000 -0.123 0.000 1.057 178 I HN 0.432 nan 8.210 nan 0.000 0.413 179 E N 1.340 121.358 120.200 -0.303 0.000 2.110 179 E HA -0.283 4.068 4.350 0.003 0.000 0.193 179 E C 1.880 178.201 176.600 -0.466 0.000 0.988 179 E CA 1.542 57.741 56.400 -0.335 0.000 0.804 179 E CB -0.095 29.405 29.700 -0.333 0.000 0.745 179 E HN 0.303 nan 8.360 nan 0.000 0.458 180 E N 0.115 120.085 120.200 -0.383 0.000 2.058 180 E HA -0.088 4.264 4.350 0.003 0.000 0.194 180 E C 1.900 178.344 176.600 -0.260 0.000 0.997 180 E CA 1.711 57.865 56.400 -0.409 0.000 0.801 180 E CB -0.714 28.931 29.700 -0.092 0.000 0.746 180 E HN 0.340 nan 8.360 nan 0.000 0.450 181 A N 0.449 123.206 122.820 -0.106 0.000 1.972 181 A HA -0.188 4.134 4.320 0.003 0.000 0.219 181 A C 1.959 179.464 177.584 -0.131 0.000 1.169 181 A CA 1.658 53.659 52.037 -0.060 0.000 0.635 181 A CB -0.355 18.548 19.000 -0.163 0.000 0.810 181 A HN 0.168 nan 8.150 nan 0.000 0.446 182 K N -1.080 119.214 120.400 -0.177 0.000 2.296 182 K HA -0.050 4.271 4.320 0.003 0.000 0.200 182 K C 1.320 177.899 176.600 -0.035 0.000 1.048 182 K CA 1.246 57.463 56.287 -0.117 0.000 0.966 182 K CB -0.102 32.330 32.500 -0.113 0.000 0.754 182 K HN 0.976 nan 8.250 nan 0.000 0.466 183 H N -1.723 117.320 119.070 -0.044 0.000 3.058 183 H HA 0.182 4.741 4.556 0.005 0.000 0.266 183 H C 0.638 175.916 175.328 -0.083 0.000 1.135 183 H CA -0.714 55.283 56.048 -0.085 0.000 1.174 183 H CB -0.305 29.375 29.762 -0.136 0.000 1.581 183 H HN 0.102 nan 8.280 nan 0.000 0.553 184 C N 1.772 121.191 119.300 0.200 0.000 2.580 184 C HA 0.216 4.677 4.460 0.003 0.000 0.371 184 C C 1.412 176.509 174.990 0.179 0.000 1.308 184 C CA 0.002 59.200 59.018 0.300 0.000 2.428 184 C CB 1.619 29.541 27.740 0.303 0.000 2.529 184 C HN 0.660 nan 8.230 nan 0.000 0.657 185 D N 0.332 120.842 120.400 0.183 0.000 2.433 185 D HA 0.359 5.001 4.640 0.003 0.000 0.211 185 D C 0.149 176.517 176.300 0.114 0.000 1.114 185 D CA 0.526 54.596 54.000 0.117 0.000 0.837 185 D CB 0.122 40.980 40.800 0.096 0.000 0.984 185 D HN 1.077 nan 8.370 nan 0.000 0.505 186 A N -0.051 122.857 122.820 0.146 0.000 2.488 186 A HA 0.575 4.897 4.320 0.003 0.000 0.295 186 A C -2.117 175.581 177.584 0.189 0.000 1.045 186 A CA -0.839 51.281 52.037 0.138 0.000 0.703 186 A CB 1.095 20.149 19.000 0.090 0.000 1.271 186 A HN 0.120 nan 8.150 nan 0.000 0.400 187 F N 2.877 122.858 119.950 0.053 0.000 2.499 187 F HA 0.722 5.250 4.527 0.002 0.000 0.333 187 F C -0.455 175.412 175.800 0.111 0.000 1.138 187 F CA -0.552 57.486 58.000 0.064 0.000 0.945 187 F CB 1.672 40.689 39.000 0.028 0.000 1.181 187 F HN 0.647 nan 8.300 nan 0.000 0.435 188 M N 7.446 126.892 119.600 -0.256 0.000 2.311 188 M HA 0.642 5.124 4.480 0.003 0.000 0.325 188 M C -1.929 174.261 176.300 -0.183 0.000 1.061 188 M CA -0.630 54.608 55.300 -0.102 0.000 0.957 188 M CB 1.488 34.040 32.600 -0.079 0.000 1.646 188 M HN 0.351 nan 8.290 nan 0.000 0.434 189 V N 5.383 125.285 119.914 -0.020 0.000 2.472 189 V HA 0.604 4.726 4.120 0.003 0.000 0.290 189 V C -0.724 175.349 176.094 -0.034 0.000 1.037 189 V CA -0.581 61.745 62.300 0.043 0.000 0.908 189 V CB 1.744 33.625 31.823 0.096 0.000 0.985 189 V HN 0.700 nan 8.190 nan 0.000 0.454 190 V N 3.134 123.047 119.914 -0.003 0.000 2.488 190 V HA 0.686 4.808 4.120 0.003 0.000 0.293 190 V C 0.587 176.665 176.094 -0.026 0.000 1.027 190 V CA 0.064 62.336 62.300 -0.046 0.000 0.862 190 V CB 1.199 32.976 31.823 -0.077 0.000 1.008 190 V HN 1.180 nan 8.190 nan 0.000 0.428 191 G N 3.425 112.213 108.800 -0.019 0.000 2.298 191 G HA2 -0.174 3.788 3.960 0.003 0.000 0.287 191 G HA3 -0.174 3.788 3.960 0.003 0.000 0.287 191 G C -0.010 174.925 174.900 0.057 0.000 1.075 191 G CA 0.676 45.777 45.100 0.002 0.000 0.960 191 G HN 1.157 nan 8.290 nan 0.000 0.502 192 S N -1.081 114.678 115.700 0.098 0.000 2.571 192 S HA 0.695 5.167 4.470 0.003 0.000 0.284 192 S C 1.234 175.911 174.600 0.129 0.000 1.128 192 S CA 0.658 58.963 58.200 0.175 0.000 0.970 192 S CB 1.460 64.885 63.200 0.376 0.000 1.039 192 S HN 1.465 nan 8.310 nan 0.000 0.485 193 S N 4.237 120.012 115.700 0.124 0.000 2.561 193 S HA 0.128 4.599 4.470 0.003 0.000 0.225 193 S C 0.946 175.605 174.600 0.098 0.000 0.977 193 S CA 0.257 58.514 58.200 0.094 0.000 0.926 193 S CB -1.015 62.239 63.200 0.090 0.000 0.769 193 S HN 1.019 nan 8.310 nan 0.000 0.533 194 L N 0.106 121.398 121.223 0.116 0.000 3.742 194 L HA -0.183 4.159 4.340 0.003 0.000 0.431 194 L C 0.887 177.813 176.870 0.093 0.000 1.220 194 L CA -0.043 54.851 54.840 0.091 0.000 0.863 194 L CB -2.137 39.982 42.059 0.099 0.000 1.751 194 L HN 0.282 nan 8.230 nan 0.000 0.922 195 V N -1.606 118.361 119.914 0.088 0.000 2.825 195 V HA 0.086 4.208 4.120 0.003 0.000 0.246 195 V C 0.948 177.093 176.094 0.086 0.000 1.068 195 V CA 1.059 63.409 62.300 0.084 0.000 1.088 195 V CB 1.063 32.929 31.823 0.072 0.000 0.733 195 V HN 0.265 nan 8.190 nan 0.000 0.468 196 V N -1.057 118.911 119.914 0.091 0.000 2.769 196 V HA 0.388 4.510 4.120 0.003 0.000 0.312 196 V C -0.576 175.608 176.094 0.151 0.000 1.061 196 V CA -1.231 61.142 62.300 0.121 0.000 0.931 196 V CB 2.000 33.892 31.823 0.115 0.000 1.010 196 V HN 0.344 nan 8.190 nan 0.000 0.433 197 Y N 6.681 127.015 120.300 0.056 0.000 2.702 197 Y HA 0.151 4.703 4.550 0.003 0.000 0.336 197 Y C -1.010 174.950 175.900 0.101 0.000 1.235 197 Y CA -0.638 57.495 58.100 0.054 0.000 1.492 197 Y CB 1.165 39.649 38.460 0.040 0.000 1.308 197 Y HN 0.509 nan 8.280 nan 0.000 0.589 198 P HA 0.023 nan 4.420 nan 0.000 0.245 198 P C 0.856 177.883 177.300 -0.455 0.000 1.203 198 P CA 1.195 63.749 63.100 -0.911 0.000 0.792 198 P CB 0.130 31.352 31.700 -0.797 0.000 0.997 199 A N 1.548 124.245 122.820 -0.204 0.000 1.917 199 A HA -0.133 4.189 4.320 0.003 0.000 0.219 199 A C 2.458 179.872 177.584 -0.283 0.000 1.182 199 A CA 2.253 54.083 52.037 -0.345 0.000 0.633 199 A CB -1.492 17.544 19.000 0.060 0.000 0.819 199 A HN 0.255 nan 8.150 nan 0.000 0.448 200 A N -1.159 121.610 122.820 -0.085 0.000 2.067 200 A HA -0.040 4.281 4.320 0.003 0.000 0.219 200 A C 1.944 179.572 177.584 0.073 0.000 1.158 200 A CA 2.079 54.134 52.037 0.030 0.000 0.661 200 A CB -0.259 18.797 19.000 0.093 0.000 0.801 200 A HN 0.542 nan 8.150 nan 0.000 0.452 201 E N -0.422 119.750 120.200 -0.045 0.000 2.244 201 E HA 0.145 4.497 4.350 0.003 0.000 0.196 201 E C 1.728 178.263 176.600 -0.108 0.000 0.939 201 E CA 0.215 56.620 56.400 0.009 0.000 0.884 201 E CB -0.368 29.367 29.700 0.059 0.000 0.850 201 E HN 0.485 nan 8.360 nan 0.000 0.481 202 L N 1.112 122.166 121.223 -0.283 0.000 2.051 202 L HA -0.161 4.181 4.340 0.003 0.000 0.214 202 L C -0.740 175.779 176.870 -0.585 0.000 1.076 202 L CA 1.715 56.339 54.840 -0.359 0.000 0.758 202 L CB -1.364 40.511 42.059 -0.307 0.000 0.890 202 L HN 0.212 nan 8.230 nan 0.000 0.433 203 P HA -0.189 nan 4.420 nan 0.000 0.215 203 P C 1.190 178.091 177.300 -0.664 0.000 1.153 203 P CA 1.463 64.138 63.100 -0.709 0.000 0.853 203 P CB -0.046 31.435 31.700 -0.364 0.000 0.788 204 Y N -1.129 118.951 120.300 -0.366 0.000 2.293 204 Y HA -0.095 4.457 4.550 0.003 0.000 0.291 204 Y C 2.295 178.032 175.900 -0.271 0.000 1.137 204 Y CA 0.933 58.865 58.100 -0.280 0.000 1.202 204 Y CB -0.989 37.362 38.460 -0.181 0.000 0.990 204 Y HN -0.099 nan 8.280 nan 0.000 0.537 205 I N -0.749 119.731 120.570 -0.150 0.000 2.252 205 I HA -0.313 3.859 4.170 0.003 0.000 0.245 205 I C 2.533 178.506 176.117 -0.240 0.000 1.102 205 I CA 1.187 62.387 61.300 -0.167 0.000 1.385 205 I CB -0.522 37.377 38.000 -0.170 0.000 1.064 205 I HN 0.185 nan 8.210 nan 0.000 0.414 206 A N 0.582 123.149 122.820 -0.421 0.000 1.930 206 A HA -0.245 4.077 4.320 0.003 0.000 0.217 206 A C 2.243 179.662 177.584 -0.275 0.000 1.175 206 A CA 1.802 53.603 52.037 -0.393 0.000 0.627 206 A CB -0.403 18.166 19.000 -0.718 0.000 0.815 206 A HN 0.242 nan 8.150 nan 0.000 0.443 207 K N 0.433 120.637 120.400 -0.326 0.000 2.057 207 K HA -0.127 4.195 4.320 0.003 0.000 0.207 207 K C 1.976 178.489 176.600 -0.146 0.000 1.049 207 K CA 2.066 58.203 56.287 -0.250 0.000 0.931 207 K CB -0.270 32.036 32.500 -0.324 0.000 0.714 207 K HN 0.436 nan 8.250 nan 0.000 0.440 208 K N -0.682 119.646 120.400 -0.119 0.000 2.097 208 K HA -0.011 4.310 4.320 0.003 0.000 0.205 208 K C 1.740 178.300 176.600 -0.066 0.000 1.050 208 K CA 1.099 57.343 56.287 -0.073 0.000 0.938 208 K CB -0.162 32.305 32.500 -0.055 0.000 0.718 208 K HN 0.232 nan 8.250 nan 0.000 0.442 209 A N -0.070 122.702 122.820 -0.080 0.000 2.168 209 A HA 0.077 4.399 4.320 0.003 0.000 0.215 209 A C 1.367 178.926 177.584 -0.042 0.000 1.152 209 A CA 1.290 53.292 52.037 -0.058 0.000 0.716 209 A CB -0.342 18.620 19.000 -0.063 0.000 0.794 209 A HN 0.540 nan 8.150 nan 0.000 0.465 210 G N -2.623 106.146 108.800 -0.051 0.000 2.163 210 G HA2 0.175 4.137 3.960 0.003 0.000 0.213 210 G HA3 0.175 4.137 3.960 0.003 0.000 0.213 210 G C 0.372 175.260 174.900 -0.020 0.000 0.991 210 G CA 0.176 45.255 45.100 -0.034 0.000 0.653 210 G HN 1.488 nan 8.290 nan 0.000 0.518 211 A N 0.285 123.091 122.820 -0.024 0.000 2.386 211 A HA 0.595 4.917 4.320 0.003 0.000 0.248 211 A C 0.662 178.256 177.584 0.016 0.000 1.082 211 A CA 0.162 52.211 52.037 0.020 0.000 0.789 211 A CB 0.446 19.479 19.000 0.055 0.000 1.025 211 A HN 0.173 nan 8.150 nan 0.000 0.490 212 K N 1.806 122.239 120.400 0.055 0.000 2.276 212 K HA 0.305 4.626 4.320 0.003 0.000 0.283 212 K C -0.470 176.192 176.600 0.104 0.000 1.044 212 K CA 0.040 56.361 56.287 0.056 0.000 0.944 212 K CB 0.911 33.448 32.500 0.061 0.000 1.012 212 K HN 0.629 nan 8.250 nan 0.000 0.472 213 M N 4.716 124.372 119.600 0.094 0.000 2.238 213 M HA 0.472 4.954 4.480 0.003 0.000 0.350 213 M C 0.013 176.537 176.300 0.374 0.000 1.138 213 M CA -0.532 54.897 55.300 0.216 0.000 1.040 213 M CB 0.575 33.125 32.600 -0.083 0.000 1.639 213 M HN 0.371 nan 8.290 nan 0.000 0.451 214 I N 3.804 124.629 120.570 0.425 0.000 2.582 214 I HA 0.596 4.768 4.170 0.003 0.000 0.292 214 I C -0.911 175.220 176.117 0.023 0.000 1.066 214 I CA -0.690 60.737 61.300 0.212 0.000 1.053 214 I CB 2.995 41.052 38.000 0.094 0.000 1.241 214 I HN 0.676 nan 8.210 nan 0.000 0.421 215 I N 6.043 126.469 120.570 -0.241 0.000 2.619 215 I HA 0.561 4.733 4.170 0.003 0.000 0.292 215 I C -1.625 174.342 176.117 -0.248 0.000 1.100 215 I CA -0.645 60.378 61.300 -0.461 0.000 1.043 215 I CB 2.106 39.430 38.000 -1.128 0.000 1.239 215 I HN 0.236 nan 8.210 nan 0.000 0.420 216 V N 6.454 126.261 119.914 -0.178 0.000 2.380 216 V HA 0.545 4.666 4.120 0.003 0.000 0.286 216 V C -0.759 175.275 176.094 -0.100 0.000 1.015 216 V CA -0.482 61.750 62.300 -0.113 0.000 0.834 216 V CB 1.362 33.137 31.823 -0.080 0.000 1.009 216 V HN 0.767 nan 8.190 nan 0.000 0.428 217 N N 2.410 121.056 118.700 -0.089 0.000 2.329 217 N HA 0.695 5.436 4.740 0.003 0.000 0.282 217 N C 0.653 176.140 175.510 -0.040 0.000 1.198 217 N CA 0.066 53.079 53.050 -0.060 0.000 0.790 217 N CB 2.322 40.767 38.487 -0.068 0.000 1.579 217 N HN 0.477 nan 8.380 nan 0.000 0.475 218 A N 0.867 123.674 122.820 -0.021 0.000 2.014 218 A HA 0.097 4.419 4.320 0.003 0.000 0.218 218 A C 0.027 177.607 177.584 -0.007 0.000 1.163 218 A CA 1.248 53.278 52.037 -0.012 0.000 0.652 218 A CB -0.227 18.771 19.000 -0.003 0.000 0.808 218 A HN 0.684 nan 8.150 nan 0.000 0.449 219 E N -0.599 119.598 120.200 -0.004 0.000 2.367 219 E HA 0.377 4.728 4.350 0.003 0.000 0.273 219 E C -2.897 173.701 176.600 -0.003 0.000 0.903 219 E CA -2.493 53.909 56.400 0.003 0.000 0.764 219 E CB 2.046 31.756 29.700 0.016 0.000 1.252 219 E HN 0.093 nan 8.360 nan 0.000 0.446 220 P HA 0.025 nan 4.420 nan 0.000 0.274 220 P C -0.515 176.798 177.300 0.022 0.000 1.237 220 P CA -0.108 62.995 63.100 0.005 0.000 0.793 220 P CB 0.907 32.616 31.700 0.016 0.000 0.977 221 T N -2.132 112.442 114.554 0.032 0.000 2.907 221 T HA 0.364 4.716 4.350 0.003 0.000 0.290 221 T C 1.277 176.030 174.700 0.087 0.000 1.066 221 T CA -0.875 61.262 62.100 0.061 0.000 1.012 221 T CB 0.741 69.649 68.868 0.066 0.000 1.184 221 T HN 0.049 nan 8.240 nan 0.000 0.522 222 M N 0.639 120.300 119.600 0.102 0.000 2.549 222 M HA 0.187 4.668 4.480 0.003 0.000 0.260 222 M C 2.087 178.481 176.300 0.156 0.000 1.076 222 M CA 0.844 56.212 55.300 0.114 0.000 1.090 222 M CB -1.733 30.931 32.600 0.107 0.000 1.418 222 M HN 0.911 nan 8.290 nan 0.000 0.486 223 A N -0.599 122.330 122.820 0.182 0.000 2.238 223 A HA 0.010 4.332 4.320 0.003 0.000 0.210 223 A C 1.551 179.289 177.584 0.257 0.000 1.179 223 A CA 0.298 52.439 52.037 0.174 0.000 0.827 223 A CB -0.297 18.791 19.000 0.145 0.000 0.856 223 A HN 0.251 nan 8.150 nan 0.000 0.488 224 D N 1.078 121.642 120.400 0.273 0.000 2.149 224 D HA -0.155 4.486 4.640 0.003 0.000 0.194 224 D C -0.604 175.859 176.300 0.273 0.000 1.001 224 D CA 1.698 55.890 54.000 0.321 0.000 0.849 224 D CB -1.469 39.408 40.800 0.130 0.000 0.939 224 D HN 0.310 nan 8.370 nan 0.000 0.449 225 P HA -0.121 nan 4.420 nan 0.000 0.217 225 P C 1.743 179.043 177.300 -0.001 0.000 1.148 225 P CA 0.956 64.095 63.100 0.066 0.000 0.828 225 P CB -0.261 31.472 31.700 0.054 0.000 0.783 226 I N -6.837 113.658 120.570 -0.125 0.000 3.251 226 I HA 0.077 4.249 4.170 0.003 0.000 0.277 226 I C 0.253 176.147 176.117 -0.372 0.000 1.268 226 I CA 0.226 61.344 61.300 -0.303 0.000 1.449 226 I CB -0.641 37.028 38.000 -0.551 0.000 1.083 226 I HN -0.307 nan 8.210 nan 0.000 0.464 227 F N 2.875 122.781 119.950 -0.073 0.000 2.427 227 F HA 0.190 4.718 4.527 0.003 0.000 0.352 227 F C 1.443 177.232 175.800 -0.020 0.000 1.100 227 F CA -0.119 57.857 58.000 -0.041 0.000 1.191 227 F CB 0.428 39.412 39.000 -0.027 0.000 1.128 227 F HN -0.021 nan 8.300 nan 0.000 0.533 228 D N 1.547 122.036 120.400 0.148 0.000 2.123 228 D HA -0.038 4.603 4.640 0.003 0.000 0.200 228 D C 0.182 176.542 176.300 0.101 0.000 0.976 228 D CA 1.433 55.487 54.000 0.090 0.000 0.831 228 D CB 0.331 41.170 40.800 0.066 0.000 0.974 228 D HN 0.086 nan 8.370 nan 0.000 0.469 229 V N 1.275 121.268 119.914 0.131 0.000 2.588 229 V HA 0.276 4.398 4.120 0.003 0.000 0.304 229 V C -0.487 175.645 176.094 0.062 0.000 1.042 229 V CA -0.892 61.457 62.300 0.080 0.000 0.877 229 V CB 2.326 34.182 31.823 0.055 0.000 0.996 229 V HN 0.050 nan 8.190 nan 0.000 0.425 230 K N 4.857 125.269 120.400 0.020 0.000 2.507 230 K HA 0.814 5.136 4.320 0.003 0.000 0.251 230 K C -1.626 174.949 176.600 -0.041 0.000 0.943 230 K CA -0.676 55.584 56.287 -0.045 0.000 0.794 230 K CB 2.515 34.996 32.500 -0.032 0.000 1.188 230 K HN 0.512 nan 8.250 nan 0.000 0.428 231 I N 3.699 124.231 120.570 -0.064 0.000 2.465 231 I HA 0.353 4.525 4.170 0.003 0.000 0.291 231 I C -0.466 175.622 176.117 -0.049 0.000 1.014 231 I CA -1.299 59.974 61.300 -0.044 0.000 1.093 231 I CB 1.711 39.688 38.000 -0.039 0.000 1.267 231 I HN 0.529 nan 8.210 nan 0.000 0.431 232 I N 4.893 125.444 120.570 -0.032 0.000 2.321 232 I HA 0.708 4.880 4.170 0.003 0.000 0.291 232 I C 0.590 176.694 176.117 -0.022 0.000 0.998 232 I CA 0.232 61.515 61.300 -0.027 0.000 1.227 232 I CB 0.654 38.644 38.000 -0.017 0.000 1.368 232 I HN 0.867 nan 8.210 nan 0.000 0.466 233 G N 6.704 115.490 108.800 -0.023 0.000 2.327 233 G HA2 0.125 4.086 3.960 0.003 0.000 0.291 233 G HA3 0.125 4.086 3.960 0.003 0.000 0.291 233 G C -1.371 173.516 174.900 -0.022 0.000 1.290 233 G CA -0.937 44.152 45.100 -0.019 0.000 0.857 233 G HN 0.384 nan 8.290 nan 0.000 0.520 234 K N 0.393 120.782 120.400 -0.019 0.000 2.205 234 K HA 0.566 4.888 4.320 0.003 0.000 0.279 234 K C 1.288 177.870 176.600 -0.030 0.000 1.027 234 K CA 0.104 56.378 56.287 -0.022 0.000 0.932 234 K CB 1.912 34.403 32.500 -0.015 0.000 1.032 234 K HN 0.637 nan 8.250 nan 0.000 0.466 235 A N 3.096 125.890 122.820 -0.044 0.000 1.908 235 A HA -0.132 4.189 4.320 0.003 0.000 0.218 235 A C 2.094 179.647 177.584 -0.052 0.000 1.181 235 A CA 2.074 54.074 52.037 -0.061 0.000 0.627 235 A CB -1.039 17.904 19.000 -0.094 0.000 0.818 235 A HN 0.951 nan 8.150 nan 0.000 0.445 236 G N -0.883 107.892 108.800 -0.042 0.000 2.479 236 G HA2 -0.144 3.818 3.960 0.003 0.000 0.220 236 G HA3 -0.144 3.818 3.960 0.003 0.000 0.220 236 G C 1.384 176.283 174.900 -0.001 0.000 1.115 236 G CA 1.090 46.181 45.100 -0.016 0.000 0.757 236 G HN 0.699 nan 8.290 nan 0.000 0.560 237 E N -0.626 119.569 120.200 -0.008 0.000 2.132 237 E HA 0.077 4.429 4.350 0.003 0.000 0.193 237 E C 2.630 179.226 176.600 -0.007 0.000 0.951 237 E CA 0.112 56.510 56.400 -0.003 0.000 0.843 237 E CB 0.120 29.817 29.700 -0.004 0.000 0.807 237 E HN 0.231 nan 8.360 nan 0.000 0.467 238 V N 2.176 122.081 119.914 -0.015 0.000 2.307 238 V HA -0.212 3.910 4.120 0.003 0.000 0.245 238 V C 2.326 178.411 176.094 -0.015 0.000 1.045 238 V CA 1.128 63.418 62.300 -0.016 0.000 1.024 238 V CB -0.341 31.468 31.823 -0.024 0.000 0.651 238 V HN 0.291 nan 8.190 nan 0.000 0.449 239 L N 0.686 121.896 121.223 -0.021 0.000 1.990 239 L HA -0.121 4.221 4.340 0.003 0.000 0.213 239 L C 0.437 177.306 176.870 -0.001 0.000 1.072 239 L CA 2.704 57.533 54.840 -0.017 0.000 0.755 239 L CB -2.655 39.386 42.059 -0.029 0.000 0.889 239 L HN 0.359 nan 8.230 nan 0.000 0.432 240 P HA -0.165 nan 4.420 nan 0.000 0.220 240 P C 1.398 178.703 177.300 0.009 0.000 1.148 240 P CA 1.193 64.303 63.100 0.017 0.000 0.803 240 P CB -0.042 31.673 31.700 0.024 0.000 0.782 241 K N 0.048 120.450 120.400 0.004 0.000 2.025 241 K HA -0.027 4.295 4.320 0.003 0.000 0.207 241 K C 2.342 178.943 176.600 0.002 0.000 1.049 241 K CA 0.944 57.232 56.287 0.002 0.000 0.933 241 K CB -0.901 31.599 32.500 -0.001 0.000 0.714 241 K HN 0.273 nan 8.250 nan 0.000 0.438 242 I N 0.867 121.437 120.570 -0.000 0.000 2.226 242 I HA -0.253 3.919 4.170 0.003 0.000 0.245 242 I C 2.302 178.420 176.117 0.003 0.000 1.100 242 I CA 0.887 62.187 61.300 0.000 0.000 1.374 242 I CB -0.305 37.692 38.000 -0.004 0.000 1.057 242 I HN -0.152 nan 8.210 nan 0.000 0.413 243 V N 1.135 121.052 119.914 0.005 0.000 2.343 243 V HA -0.286 3.836 4.120 0.003 0.000 0.247 243 V C 3.030 179.129 176.094 0.008 0.000 1.051 243 V CA 2.425 64.730 62.300 0.009 0.000 1.036 243 V CB -1.248 30.584 31.823 0.015 0.000 0.654 243 V HN 0.615 nan 8.190 nan 0.000 0.451 244 E N 0.242 120.446 120.200 0.007 0.000 2.077 244 E HA -0.332 4.020 4.350 0.003 0.000 0.193 244 E C 2.018 178.621 176.600 0.005 0.000 0.989 244 E CA 1.646 58.050 56.400 0.006 0.000 0.800 244 E CB -0.622 29.081 29.700 0.004 0.000 0.746 244 E HN 0.717 nan 8.360 nan 0.000 0.452 245 E N -0.028 120.175 120.200 0.005 0.000 2.204 245 E HA -0.077 4.275 4.350 0.003 0.000 0.194 245 E C 1.961 178.565 176.600 0.006 0.000 0.989 245 E CA 1.145 57.548 56.400 0.005 0.000 0.824 245 E CB -0.172 29.531 29.700 0.005 0.000 0.756 245 E HN 0.358 nan 8.360 nan 0.000 0.477 246 V N 0.673 120.591 119.914 0.006 0.000 2.379 246 V HA -0.189 3.932 4.120 0.003 0.000 0.245 246 V C 2.127 178.225 176.094 0.007 0.000 1.044 246 V CA 1.954 64.258 62.300 0.007 0.000 1.036 246 V CB -0.373 31.455 31.823 0.007 0.000 0.664 246 V HN 0.225 nan 8.190 nan 0.000 0.453 247 K N -0.121 120.283 120.400 0.006 0.000 2.097 247 K HA -0.167 4.155 4.320 0.003 0.000 0.206 247 K C 2.409 179.012 176.600 0.005 0.000 1.049 247 K CA 1.317 57.608 56.287 0.006 0.000 0.933 247 K CB -0.215 32.288 32.500 0.005 0.000 0.717 247 K HN 0.271 nan 8.250 nan 0.000 0.442 248 R N 1.142 121.645 120.500 0.005 0.000 2.075 248 R HA -0.073 4.269 4.340 0.003 0.000 0.232 248 R C 2.180 178.483 176.300 0.005 0.000 1.126 248 R CA 1.069 57.171 56.100 0.004 0.000 0.963 248 R CB -0.151 30.151 30.300 0.004 0.000 0.858 248 R HN 0.138 nan 8.270 nan 0.000 0.435 249 L N 0.245 121.471 121.223 0.006 0.000 2.093 249 L HA -0.146 4.196 4.340 0.003 0.000 0.208 249 L C 2.720 179.594 176.870 0.007 0.000 1.085 249 L CA 0.921 55.765 54.840 0.006 0.000 0.755 249 L CB -0.406 41.657 42.059 0.008 0.000 0.904 249 L HN 0.117 nan 8.230 nan 0.000 0.435 250 R N 0.611 121.115 120.500 0.007 0.000 2.070 250 R HA -0.049 4.293 4.340 0.003 0.000 0.233 250 R C 1.670 177.973 176.300 0.006 0.000 1.137 250 R CA 1.448 57.552 56.100 0.007 0.000 0.945 250 R CB -1.223 29.081 30.300 0.007 0.000 0.845 250 R HN 0.345 nan 8.270 nan 0.000 0.430 251 S N 1.361 117.064 115.700 0.005 0.000 4.183 251 S HA 0.446 4.918 4.470 0.003 0.000 0.195 251 S C 0.287 174.890 174.600 0.004 0.000 1.421 251 S CA 0.558 58.760 58.200 0.004 0.000 0.920 251 S CB -0.403 62.799 63.200 0.003 0.000 1.525 251 S HN 0.403 nan 8.310 nan 0.000 0.447 252 E N 0.000 120.203 120.200 0.004 0.000 2.725 252 E HA 0.000 4.352 4.350 0.003 0.000 0.291 252 E CA 0.000 56.403 56.400 0.004 0.000 0.976 252 E CB 0.000 29.703 29.700 0.004 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440