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 3gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.100 177.300 -0.334 0.000 1.155 2 P CA 0.000 62.914 63.100 -0.311 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 3 Y N -0.185 120.085 120.300 -0.049 0.000 2.409 3 Y HA 0.681 5.234 4.550 0.006 0.000 0.339 3 Y C 0.163 175.955 175.900 -0.180 0.000 1.033 3 Y CA -0.187 57.796 58.100 -0.196 0.000 1.094 3 Y CB 2.219 40.680 38.460 0.002 0.000 1.210 3 Y HN 0.121 nan 8.280 nan 0.000 0.456 4 T N 2.526 116.914 114.554 -0.277 0.000 2.991 4 T HA 0.440 4.794 4.350 0.006 0.000 0.303 4 T C -1.307 173.272 174.700 -0.203 0.000 1.015 4 T CA -0.704 61.319 62.100 -0.128 0.000 1.007 4 T CB 1.199 69.997 68.868 -0.116 0.000 1.034 4 T HN 0.520 nan 8.240 nan 0.000 0.446 5 V N 3.018 122.990 119.914 0.096 0.000 2.384 5 V HA 0.808 4.932 4.120 0.006 0.000 0.287 5 V C -0.807 175.371 176.094 0.141 0.000 1.020 5 V CA -0.505 61.898 62.300 0.171 0.000 0.850 5 V CB 1.246 33.211 31.823 0.236 0.000 0.987 5 V HN 0.656 nan 8.190 nan 0.000 0.436 6 V N 8.133 128.107 119.914 0.101 0.000 2.328 6 V HA 0.617 4.741 4.120 0.006 0.000 0.278 6 V C -0.523 175.644 176.094 0.122 0.000 1.021 6 V CA -0.271 62.078 62.300 0.082 0.000 0.838 6 V CB 0.628 32.480 31.823 0.048 0.000 0.999 6 V HN 0.964 nan 8.190 nan 0.000 0.447 7 Y N 4.371 124.599 120.300 -0.120 0.000 2.713 7 Y HA 0.617 5.170 4.550 0.006 0.000 0.335 7 Y C -0.782 174.963 175.900 -0.257 0.000 1.222 7 Y CA -1.951 56.012 58.100 -0.228 0.000 1.061 7 Y CB 1.466 39.904 38.460 -0.035 0.000 1.314 7 Y HN 0.474 nan 8.280 nan 0.000 0.453 8 F N 3.999 123.619 119.950 -0.550 0.000 2.440 8 F HA 0.341 4.871 4.527 0.006 0.000 0.323 8 F C -1.616 174.017 175.800 -0.278 0.000 1.192 8 F CA -1.752 55.978 58.000 -0.449 0.000 1.252 8 F CB 0.094 38.723 39.000 -0.619 0.000 1.214 8 F HN 0.197 nan 8.300 nan 0.000 0.578 9 P HA 0.115 nan 4.420 nan 0.000 0.230 9 P C -0.986 176.339 177.300 0.042 0.000 1.791 9 P CA 0.342 63.478 63.100 0.061 0.000 1.020 9 P CB -0.241 31.490 31.700 0.052 0.000 1.977 10 V N -1.055 118.899 119.914 0.066 0.000 3.188 10 V HA 0.465 4.589 4.120 0.006 0.000 0.305 10 V C 1.256 177.489 176.094 0.232 0.000 1.232 10 V CA -1.185 61.167 62.300 0.086 0.000 1.043 10 V CB 2.334 34.182 31.823 0.041 0.000 1.068 10 V HN -0.034 nan 8.190 nan 0.000 0.439 11 R N 1.330 121.931 120.500 0.169 0.000 2.052 11 R HA 0.290 4.634 4.340 0.006 0.000 0.226 11 R C 1.780 178.265 176.300 0.307 0.000 1.145 11 R CA 1.326 57.542 56.100 0.193 0.000 0.952 11 R CB -0.833 29.494 30.300 0.044 0.000 0.847 11 R HN 1.402 nan 8.270 nan 0.000 0.431 12 G N 1.412 110.380 108.800 0.281 0.000 2.684 12 G HA2 -0.419 3.545 3.960 0.006 0.000 0.342 12 G HA3 -0.419 3.545 3.960 0.006 0.000 0.342 12 G C 0.569 175.600 174.900 0.218 0.000 1.316 12 G CA 1.035 46.330 45.100 0.325 0.000 0.994 12 G HN 0.407 nan 8.290 nan 0.000 0.541 13 R N -0.737 119.877 120.500 0.191 0.000 2.328 13 R HA 0.207 4.551 4.340 0.006 0.000 0.200 13 R C 1.809 177.977 176.300 -0.221 0.000 0.983 13 R CA 0.678 56.769 56.100 -0.015 0.000 1.062 13 R CB -0.354 29.951 30.300 0.009 0.000 0.956 13 R HN 0.386 nan 8.270 nan 0.000 0.479 14 C N -1.135 117.995 119.300 -0.283 0.000 3.070 14 C HA 0.302 4.766 4.460 0.006 0.000 0.280 14 C C 2.431 177.380 174.990 -0.069 0.000 1.264 14 C CA -0.196 58.649 59.018 -0.289 0.000 1.690 14 C CB 0.137 27.625 27.740 -0.419 0.000 2.049 14 C HN 0.548 nan 8.230 nan 0.000 0.636 15 A N 1.427 124.280 122.820 0.056 0.000 1.883 15 A HA -0.033 4.291 4.320 0.006 0.000 0.217 15 A C 2.359 180.005 177.584 0.103 0.000 1.186 15 A CA 2.272 54.419 52.037 0.182 0.000 0.624 15 A CB -0.925 18.214 19.000 0.232 0.000 0.822 15 A HN 0.549 nan 8.150 nan 0.000 0.444 16 A N 0.258 123.093 122.820 0.026 0.000 1.858 16 A HA -0.037 4.287 4.320 0.006 0.000 0.216 16 A C 2.157 179.642 177.584 -0.165 0.000 1.190 16 A CA 1.892 53.925 52.037 -0.007 0.000 0.617 16 A CB -0.924 18.082 19.000 0.011 0.000 0.827 16 A HN 1.099 nan 8.150 nan 0.000 0.443 17 L N -1.876 119.195 121.223 -0.254 0.000 2.131 17 L HA -0.017 4.327 4.340 0.006 0.000 0.210 17 L C 2.184 178.693 176.870 -0.601 0.000 1.092 17 L CA 2.014 56.590 54.840 -0.441 0.000 0.759 17 L CB -0.681 41.086 42.059 -0.487 0.000 0.903 17 L HN 0.190 nan 8.230 nan 0.000 0.435 18 R N -0.235 119.972 120.500 -0.488 0.000 2.075 18 R HA 0.038 4.382 4.340 0.006 0.000 0.232 18 R C 2.317 178.098 176.300 -0.864 0.000 1.126 18 R CA 1.865 57.554 56.100 -0.686 0.000 0.963 18 R CB -0.459 29.786 30.300 -0.091 0.000 0.858 18 R HN 0.406 nan 8.270 nan 0.000 0.435 19 M N 0.540 119.831 119.600 -0.514 0.000 2.108 19 M HA -0.190 4.294 4.480 0.006 0.000 0.261 19 M C 2.381 178.268 176.300 -0.688 0.000 1.066 19 M CA 1.502 56.529 55.300 -0.456 0.000 1.107 19 M CB -0.359 32.227 32.600 -0.022 0.000 1.356 19 M HN 0.238 nan 8.290 nan 0.000 0.406 20 L N 0.721 121.347 121.223 -0.995 0.000 1.970 20 L HA -0.245 4.099 4.340 0.006 0.000 0.212 20 L C 2.290 178.650 176.870 -0.850 0.000 1.071 20 L CA 1.524 55.481 54.840 -1.472 0.000 0.751 20 L CB -0.283 41.093 42.059 -1.138 0.000 0.889 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.213 120.535 121.223 -0.792 0.000 2.012 21 L HA -0.253 4.091 4.340 0.006 0.000 0.210 21 L C 2.851 179.521 176.870 -0.333 0.000 1.073 21 L CA 1.391 55.852 54.840 -0.632 0.000 0.748 21 L CB -0.915 40.491 42.059 -1.088 0.000 0.891 21 L HN 0.423 nan 8.230 nan 0.000 0.431 22 A N -0.113 122.455 122.820 -0.420 0.000 1.858 22 A HA -0.304 4.020 4.320 0.006 0.000 0.216 22 A C 1.995 179.529 177.584 -0.083 0.000 1.190 22 A CA 2.202 54.170 52.037 -0.116 0.000 0.617 22 A CB -0.795 17.918 19.000 -0.478 0.000 0.827 22 A HN 0.438 nan 8.150 nan 0.000 0.443 23 D N -1.067 119.236 120.400 -0.161 0.000 2.218 23 D HA -0.115 4.529 4.640 0.006 0.000 0.204 23 D C 1.716 178.010 176.300 -0.009 0.000 0.976 23 D CA 0.990 54.977 54.000 -0.020 0.000 0.853 23 D CB -0.001 40.867 40.800 0.113 0.000 0.939 23 D HN 0.329 nan 8.370 nan 0.000 0.481 24 Q N -0.680 119.072 119.800 -0.081 0.000 2.365 24 Q HA 0.202 4.546 4.340 0.006 0.000 0.203 24 Q C 1.258 177.266 176.000 0.014 0.000 0.929 24 Q CA 0.630 56.411 55.803 -0.036 0.000 0.948 24 Q CB 0.545 29.230 28.738 -0.089 0.000 1.043 24 Q HN 0.376 nan 8.270 nan 0.000 0.505 25 G N 1.444 110.266 108.800 0.037 0.000 2.179 25 G HA2 -0.237 3.727 3.960 0.006 0.000 0.257 25 G HA3 -0.237 3.727 3.960 0.006 0.000 0.257 25 G C 0.061 175.029 174.900 0.112 0.000 1.010 25 G CA 0.126 45.270 45.100 0.074 0.000 0.736 25 G HN 0.203 nan 8.290 nan 0.000 0.513 26 Q N 0.108 119.999 119.800 0.152 0.000 2.259 26 Q HA 0.599 4.942 4.340 0.006 0.000 0.246 26 Q C 0.222 176.455 176.000 0.388 0.000 0.920 26 Q CA -0.106 55.848 55.803 0.252 0.000 0.895 26 Q CB 1.603 30.502 28.738 0.268 0.000 1.220 26 Q HN 0.283 nan 8.270 nan 0.000 0.439 27 S N 1.764 117.671 115.700 0.345 0.000 2.525 27 S HA 0.711 5.185 4.470 0.006 0.000 0.290 27 S C -0.718 174.172 174.600 0.484 0.000 1.152 27 S CA -0.760 57.611 58.200 0.285 0.000 1.072 27 S CB 0.598 63.862 63.200 0.107 0.000 1.027 27 S HN 0.581 nan 8.310 nan 0.000 0.500 28 W N 1.626 122.989 121.300 0.104 0.000 3.137 28 W HA 0.758 5.421 4.660 0.006 0.000 0.324 28 W C -1.485 175.071 176.519 0.062 0.000 1.253 28 W CA -1.068 56.347 57.345 0.116 0.000 1.183 28 W CB 0.651 30.201 29.460 0.152 0.000 1.424 28 W HN 0.475 nan 8.180 nan 0.000 0.566 29 K N 1.664 122.182 120.400 0.196 0.000 2.182 29 K HA 0.402 4.726 4.320 0.006 0.000 0.262 29 K C -0.804 175.900 176.600 0.172 0.000 0.957 29 K CA -0.180 56.141 56.287 0.057 0.000 0.842 29 K CB 1.528 34.050 32.500 0.036 0.000 1.099 29 K HN 0.432 nan 8.250 nan 0.000 0.438 30 E N 3.338 123.596 120.200 0.096 0.000 2.113 30 E HA 0.151 4.505 4.350 0.006 0.000 0.273 30 E C -0.825 175.837 176.600 0.104 0.000 0.924 30 E CA -0.502 55.998 56.400 0.168 0.000 0.764 30 E CB 1.482 31.282 29.700 0.166 0.000 1.104 30 E HN 0.523 nan 8.360 nan 0.000 0.406 31 E N 2.564 122.827 120.200 0.105 0.000 2.035 31 E HA 0.205 4.559 4.350 0.006 0.000 0.271 31 E C -0.470 176.170 176.600 0.067 0.000 0.953 31 E CA -0.574 55.866 56.400 0.067 0.000 0.777 31 E CB 1.529 31.259 29.700 0.049 0.000 1.104 31 E HN 0.171 nan 8.360 nan 0.000 0.408 32 V N 3.744 123.695 119.914 0.061 0.000 2.488 32 V HA 0.117 4.241 4.120 0.006 0.000 0.277 32 V C 0.433 176.543 176.094 0.027 0.000 1.046 32 V CA -0.517 61.814 62.300 0.052 0.000 0.986 32 V CB 1.285 33.145 31.823 0.062 0.000 0.989 32 V HN 0.281 nan 8.190 nan 0.000 0.475 33 V N 5.018 124.915 119.914 -0.028 0.000 2.370 33 V HA 0.400 4.524 4.120 0.006 0.000 0.279 33 V C 0.599 176.751 176.094 0.097 0.000 1.029 33 V CA -0.448 61.840 62.300 -0.020 0.000 0.870 33 V CB 1.813 33.502 31.823 -0.223 0.000 0.984 33 V HN 1.038 nan 8.190 nan 0.000 0.451 34 T N 1.538 116.182 114.554 0.151 0.000 2.899 34 T HA 0.308 4.662 4.350 0.006 0.000 0.284 34 T C 1.194 176.054 174.700 0.267 0.000 1.004 34 T CA -0.125 62.082 62.100 0.177 0.000 1.043 34 T CB 1.777 70.715 68.868 0.117 0.000 1.013 34 T HN 0.303 nan 8.240 nan 0.000 0.518 35 V N 1.537 121.575 119.914 0.205 0.000 2.469 35 V HA -0.184 3.940 4.120 0.006 0.000 0.251 35 V C 2.275 178.505 176.094 0.226 0.000 1.064 35 V CA 2.354 64.771 62.300 0.196 0.000 1.066 35 V CB -0.947 30.909 31.823 0.055 0.000 0.667 35 V HN 0.989 nan 8.190 nan 0.000 0.461 36 E N -0.122 120.173 120.200 0.159 0.000 2.031 36 E HA -0.172 4.182 4.350 0.006 0.000 0.193 36 E C 2.231 178.919 176.600 0.148 0.000 0.994 36 E CA 2.019 58.494 56.400 0.124 0.000 0.800 36 E CB -0.705 29.045 29.700 0.084 0.000 0.752 36 E HN 0.613 nan 8.360 nan 0.000 0.447 37 T N 0.683 115.338 114.554 0.169 0.000 2.759 37 T HA -0.208 4.146 4.350 0.006 0.000 0.269 37 T C 1.252 176.088 174.700 0.226 0.000 1.042 37 T CA 1.155 63.353 62.100 0.163 0.000 1.140 37 T CB -0.362 68.601 68.868 0.159 0.000 0.864 37 T HN 0.377 nan 8.240 nan 0.000 0.455 38 W N 1.816 123.186 121.300 0.117 0.000 2.378 38 W HA -0.122 4.540 4.660 0.004 0.000 0.313 38 W C 1.986 178.565 176.519 0.099 0.000 1.197 38 W CA 1.041 58.477 57.345 0.151 0.000 1.304 38 W CB -0.273 29.386 29.460 0.332 0.000 1.148 38 W HN 0.309 nan 8.180 nan 0.000 0.494 39 Q N 0.100 120.020 119.800 0.200 0.000 2.443 39 Q HA -0.227 4.117 4.340 0.006 0.000 0.213 39 Q C 1.998 177.979 176.000 -0.032 0.000 0.982 39 Q CA 1.139 56.970 55.803 0.047 0.000 0.894 39 Q CB -0.284 28.512 28.738 0.096 0.000 0.947 39 Q HN 0.349 nan 8.270 nan 0.000 0.480 40 E N -0.399 119.788 120.200 -0.023 0.000 2.150 40 E HA -0.156 4.198 4.350 0.006 0.000 0.193 40 E C 1.320 177.859 176.600 -0.101 0.000 0.985 40 E CA 1.265 57.642 56.400 -0.039 0.000 0.814 40 E CB 0.158 29.853 29.700 -0.008 0.000 0.752 40 E HN 0.448 nan 8.360 nan 0.000 0.466 41 G N 0.163 108.845 108.800 -0.197 0.000 2.345 41 G HA2 -0.395 3.569 3.960 0.006 0.000 0.218 41 G HA3 -0.395 3.569 3.960 0.006 0.000 0.218 41 G C 1.349 176.108 174.900 -0.235 0.000 1.058 41 G CA 1.130 46.079 45.100 -0.252 0.000 0.632 41 G HN 0.473 nan 8.290 nan 0.000 0.508 42 S N 0.854 116.467 115.700 -0.145 0.000 2.359 42 S HA 0.040 4.514 4.470 0.006 0.000 0.224 42 S C 2.284 176.819 174.600 -0.108 0.000 1.035 42 S CA 1.614 59.752 58.200 -0.103 0.000 1.018 42 S CB -0.408 62.760 63.200 -0.053 0.000 0.876 42 S HN 0.689 nan 8.310 nan 0.000 0.448 43 L N 1.465 122.623 121.223 -0.108 0.000 1.994 43 L HA -0.138 4.206 4.340 0.006 0.000 0.208 43 L C 2.939 179.731 176.870 -0.130 0.000 1.071 43 L CA 2.150 56.968 54.840 -0.036 0.000 0.745 43 L CB -0.570 41.549 42.059 0.100 0.000 0.892 43 L HN 0.441 nan 8.230 nan 0.000 0.431 44 K N -0.207 119.874 120.400 -0.530 0.000 2.059 44 K HA -0.261 4.062 4.320 0.006 0.000 0.212 44 K C 1.920 178.372 176.600 -0.245 0.000 1.050 44 K CA 1.820 57.711 56.287 -0.660 0.000 0.927 44 K CB -0.169 31.666 32.500 -1.109 0.000 0.714 44 K HN 0.422 nan 8.250 nan 0.000 0.447 45 A N 0.726 123.414 122.820 -0.220 0.000 1.978 45 A HA -0.156 4.168 4.320 0.006 0.000 0.220 45 A C 2.030 179.556 177.584 -0.097 0.000 1.170 45 A CA 2.223 54.179 52.037 -0.135 0.000 0.636 45 A CB -0.560 18.370 19.000 -0.117 0.000 0.810 45 A HN 0.588 nan 8.150 nan 0.000 0.448 46 S N -1.900 113.758 115.700 -0.069 0.000 2.527 46 S HA 0.040 4.513 4.470 0.006 0.000 0.222 46 S C 0.651 175.227 174.600 -0.042 0.000 0.985 46 S CA 0.181 58.363 58.200 -0.030 0.000 0.921 46 S CB -1.021 62.190 63.200 0.018 0.000 0.772 46 S HN 0.432 nan 8.310 nan 0.000 0.529 47 C N 2.714 121.971 119.300 -0.072 0.000 2.585 47 C HA 0.365 4.829 4.460 0.006 0.000 0.406 47 C C 1.889 176.547 174.990 -0.555 0.000 1.312 47 C CA -0.741 58.108 59.018 -0.281 0.000 1.924 47 C CB 0.015 27.769 27.740 0.024 0.000 2.578 47 C HN 0.609 nan 8.230 nan 0.000 0.580 48 L N 3.656 124.196 121.223 -1.138 0.000 1.997 48 L HA -0.186 4.157 4.340 0.006 0.000 0.216 48 L C 1.308 177.763 176.870 -0.691 0.000 1.074 48 L CA 2.349 56.667 54.840 -0.869 0.000 0.763 48 L CB -0.590 40.854 42.059 -1.026 0.000 0.890 48 L HN 0.795 nan 8.230 nan 0.000 0.434 49 Y N -0.384 119.755 120.300 -0.269 0.000 2.607 49 Y HA 0.475 5.027 4.550 0.004 0.000 0.266 49 Y C 1.594 177.485 175.900 -0.015 0.000 1.178 49 Y CA -0.203 57.845 58.100 -0.087 0.000 1.226 49 Y CB -0.233 38.212 38.460 -0.025 0.000 1.144 49 Y HN 0.254 nan 8.280 nan 0.000 0.528 50 G N 0.667 109.497 108.800 0.050 0.000 2.225 50 G HA2 -0.263 3.701 3.960 0.006 0.000 0.267 50 G HA3 -0.263 3.701 3.960 0.006 0.000 0.267 50 G C -0.013 175.121 174.900 0.390 0.000 1.024 50 G CA 0.382 45.565 45.100 0.138 0.000 0.784 50 G HN 0.434 nan 8.290 nan 0.000 0.507 51 Q N -1.712 118.327 119.800 0.398 0.000 2.553 51 Q HA 0.782 5.126 4.340 0.006 0.000 0.293 51 Q C -0.281 175.946 176.000 0.379 0.000 1.038 51 Q CA -1.011 55.058 55.803 0.443 0.000 0.777 51 Q CB 1.867 30.785 28.738 0.301 0.000 1.487 51 Q HN 0.222 nan 8.270 nan 0.000 0.426 52 L N 1.300 122.658 121.223 0.225 0.000 2.303 52 L HA 0.637 4.981 4.340 0.006 0.000 0.266 52 L C -2.178 174.871 176.870 0.298 0.000 1.011 52 L CA -2.064 52.900 54.840 0.207 0.000 0.818 52 L CB 1.652 43.645 42.059 -0.110 0.000 1.326 52 L HN 0.464 nan 8.230 nan 0.000 0.435 53 P HA 0.130 nan 4.420 nan 0.000 0.274 53 P C -1.530 175.854 177.300 0.139 0.000 1.237 53 P CA -0.398 62.763 63.100 0.103 0.000 0.793 53 P CB 1.325 32.890 31.700 -0.225 0.000 0.977 54 K N 1.595 122.052 120.400 0.095 0.000 2.259 54 K HA 0.526 4.850 4.320 0.006 0.000 0.252 54 K C -1.829 174.767 176.600 -0.007 0.000 0.936 54 K CA -0.707 55.544 56.287 -0.060 0.000 0.810 54 K CB 1.078 33.583 32.500 0.009 0.000 1.143 54 K HN 0.370 nan 8.250 nan 0.000 0.427 55 F N 2.263 122.044 119.950 -0.282 0.000 2.565 55 F HA 0.355 4.885 4.527 0.006 0.000 0.313 55 F C -1.327 174.377 175.800 -0.161 0.000 1.091 55 F CA -0.391 57.503 58.000 -0.177 0.000 0.915 55 F CB 2.250 41.144 39.000 -0.177 0.000 1.208 55 F HN 0.505 nan 8.300 nan 0.000 0.453 56 Q N 3.850 123.277 119.800 -0.621 0.000 2.321 56 Q HA 0.283 4.626 4.340 0.006 0.000 0.270 56 Q C -1.849 173.885 176.000 -0.442 0.000 1.032 56 Q CA -0.890 54.682 55.803 -0.385 0.000 0.784 56 Q CB 2.359 30.952 28.738 -0.242 0.000 1.264 56 Q HN 0.472 nan 8.270 nan 0.000 0.448 57 D N 2.190 122.513 120.400 -0.129 0.000 2.438 57 D HA 0.398 5.042 4.640 0.006 0.000 0.257 57 D C 0.573 176.867 176.300 -0.009 0.000 1.148 57 D CA 0.614 54.651 54.000 0.062 0.000 0.902 57 D CB 0.514 41.560 40.800 0.410 0.000 1.062 57 D HN 0.746 nan 8.370 nan 0.000 0.518 58 G N 4.402 113.156 108.800 -0.076 0.000 2.531 58 G HA2 -0.313 3.651 3.960 0.006 0.000 0.274 58 G HA3 -0.313 3.651 3.960 0.006 0.000 0.274 58 G C 0.631 175.499 174.900 -0.052 0.000 1.159 58 G CA 0.415 45.478 45.100 -0.062 0.000 0.969 58 G HN 0.560 nan 8.290 nan 0.000 0.554 59 D N 0.616 120.996 120.400 -0.034 0.000 2.340 59 D HA 0.137 4.781 4.640 0.006 0.000 0.220 59 D C 1.169 177.450 176.300 -0.031 0.000 1.039 59 D CA 0.000 53.982 54.000 -0.031 0.000 0.866 59 D CB 0.011 40.799 40.800 -0.020 0.000 0.913 59 D HN 0.487 nan 8.370 nan 0.000 0.523 60 L N 1.508 122.711 121.223 -0.033 0.000 2.278 60 L HA 0.250 4.594 4.340 0.006 0.000 0.287 60 L C -0.794 176.034 176.870 -0.070 0.000 1.072 60 L CA 0.181 54.994 54.840 -0.045 0.000 0.819 60 L CB 0.891 42.920 42.059 -0.050 0.000 1.176 60 L HN -0.133 nan 8.230 nan 0.000 0.435 61 T N 5.766 120.274 114.554 -0.076 0.000 2.758 61 T HA 0.514 4.868 4.350 0.006 0.000 0.285 61 T C -0.338 174.259 174.700 -0.171 0.000 0.981 61 T CA -0.432 61.587 62.100 -0.135 0.000 0.965 61 T CB 1.546 70.349 68.868 -0.108 0.000 0.927 61 T HN 0.242 nan 8.240 nan 0.000 0.448 62 L N 3.244 124.326 121.223 -0.235 0.000 2.319 62 L HA 0.686 5.029 4.340 0.006 0.000 0.267 62 L C -1.049 175.567 176.870 -0.423 0.000 1.011 62 L CA -1.023 53.702 54.840 -0.193 0.000 0.818 62 L CB 1.427 43.437 42.059 -0.081 0.000 1.316 62 L HN 0.619 nan 8.230 nan 0.000 0.432 63 Y N 0.460 120.813 120.300 0.087 0.000 2.605 63 Y HA 0.652 5.208 4.550 0.009 0.000 0.343 63 Y C -0.668 175.302 175.900 0.117 0.000 1.036 63 Y CA -0.873 57.305 58.100 0.130 0.000 1.065 63 Y CB 1.653 40.227 38.460 0.190 0.000 1.288 63 Y HN 0.467 nan 8.280 nan 0.000 0.481 64 Q N 0.137 120.092 119.800 0.258 0.000 2.375 64 Q HA -0.123 4.221 4.340 0.006 0.000 0.245 64 Q C 0.825 176.822 176.000 -0.005 0.000 1.129 64 Q CA 0.556 56.426 55.803 0.113 0.000 0.513 64 Q CB -0.906 27.892 28.738 0.101 0.000 0.631 64 Q HN 1.001 nan 8.270 nan 0.000 0.320 65 S N 1.336 117.014 115.700 -0.037 0.000 2.374 65 S HA -0.216 4.257 4.470 0.006 0.000 0.227 65 S C 1.154 175.668 174.600 -0.144 0.000 1.037 65 S CA 1.633 59.762 58.200 -0.118 0.000 1.024 65 S CB -0.000 63.140 63.200 -0.100 0.000 0.861 65 S HN 0.645 nan 8.310 nan 0.000 0.456 66 N N 1.130 119.777 118.700 -0.090 0.000 2.331 66 N HA -0.007 4.737 4.740 0.006 0.000 0.180 66 N C 1.666 177.073 175.510 -0.170 0.000 1.019 66 N CA 1.509 54.496 53.050 -0.104 0.000 0.881 66 N CB -0.798 37.672 38.487 -0.028 0.000 0.972 66 N HN 0.510 nan 8.380 nan 0.000 0.435 67 T N 1.790 116.273 114.554 -0.118 0.000 2.821 67 T HA 0.067 4.420 4.350 0.006 0.000 0.267 67 T C 2.122 176.711 174.700 -0.185 0.000 1.046 67 T CA 0.522 62.558 62.100 -0.107 0.000 1.139 67 T CB 0.005 68.858 68.868 -0.025 0.000 0.871 67 T HN 0.161 nan 8.240 nan 0.000 0.454 68 I N 0.648 121.059 120.570 -0.265 0.000 2.202 68 I HA -0.123 4.051 4.170 0.006 0.000 0.242 68 I C 2.271 178.094 176.117 -0.489 0.000 1.091 68 I CA 1.130 62.151 61.300 -0.465 0.000 1.368 68 I CB -0.407 37.194 38.000 -0.665 0.000 1.058 68 I HN 0.186 nan 8.210 nan 0.000 0.410 69 L N 0.266 121.223 121.223 -0.444 0.000 2.012 69 L HA -0.215 4.129 4.340 0.006 0.000 0.210 69 L C 2.832 179.224 176.870 -0.797 0.000 1.073 69 L CA 1.554 56.101 54.840 -0.488 0.000 0.748 69 L CB -0.526 41.353 42.059 -0.301 0.000 0.891 69 L HN 0.173 nan 8.230 nan 0.000 0.431 70 R N -1.361 118.606 120.500 -0.888 0.000 2.115 70 R HA -0.201 4.143 4.340 0.006 0.000 0.230 70 R C 2.274 178.374 176.300 -0.334 0.000 1.111 70 R CA 1.373 56.920 56.100 -0.922 0.000 0.976 70 R CB -0.479 29.540 30.300 -0.469 0.000 0.870 70 R HN 0.403 nan 8.270 nan 0.000 0.445 71 H N 0.683 119.566 119.070 -0.311 0.000 2.326 71 H HA -0.077 4.483 4.556 0.007 0.000 0.301 71 H C 1.695 176.929 175.328 -0.156 0.000 1.081 71 H CA 1.403 57.350 56.048 -0.169 0.000 1.334 71 H CB -0.025 29.644 29.762 -0.155 0.000 1.385 71 H HN -0.033 nan 8.280 nan 0.000 0.504 72 L N 0.218 121.208 121.223 -0.389 0.000 2.083 72 L HA 0.005 4.349 4.340 0.006 0.000 0.209 72 L C 2.768 179.492 176.870 -0.243 0.000 1.083 72 L CA 1.851 56.456 54.840 -0.391 0.000 0.752 72 L CB -1.462 40.326 42.059 -0.452 0.000 0.899 72 L HN 0.573 nan 8.230 nan 0.000 0.433 73 G N -1.318 107.356 108.800 -0.210 0.000 2.408 73 G HA2 -0.287 3.677 3.960 0.006 0.000 0.217 73 G HA3 -0.287 3.677 3.960 0.006 0.000 0.217 73 G C 1.929 176.914 174.900 0.142 0.000 1.150 73 G CA 0.740 45.843 45.100 0.005 0.000 0.776 73 G HN 0.282 nan 8.290 nan 0.000 0.542 74 R N 0.185 120.768 120.500 0.138 0.000 2.066 74 R HA -0.070 4.274 4.340 0.006 0.000 0.232 74 R C 2.964 179.260 176.300 -0.006 0.000 1.131 74 R CA 2.030 58.208 56.100 0.129 0.000 0.955 74 R CB -0.460 29.883 30.300 0.072 0.000 0.851 74 R HN 0.457 nan 8.270 nan 0.000 0.432 75 T N -1.684 112.795 114.554 -0.124 0.000 2.995 75 T HA 0.006 4.360 4.350 0.006 0.000 0.269 75 T C 1.589 176.260 174.700 -0.048 0.000 1.091 75 T CA 0.762 62.794 62.100 -0.113 0.000 1.128 75 T CB 0.031 68.766 68.868 -0.220 0.000 0.891 75 T HN 0.197 nan 8.240 nan 0.000 0.492 76 L N 0.451 121.647 121.223 -0.045 0.000 2.640 76 L HA 0.445 4.789 4.340 0.006 0.000 0.230 76 L C 1.584 178.459 176.870 0.008 0.000 1.123 76 L CA 0.095 54.926 54.840 -0.015 0.000 0.900 76 L CB -0.186 41.852 42.059 -0.036 0.000 1.146 76 L HN 0.522 nan 8.230 nan 0.000 0.484 77 G N 1.595 110.413 108.800 0.030 0.000 2.256 77 G HA2 -0.259 3.705 3.960 0.006 0.000 0.272 77 G HA3 -0.259 3.705 3.960 0.006 0.000 0.272 77 G C 0.079 175.014 174.900 0.057 0.000 1.076 77 G CA -0.035 45.094 45.100 0.048 0.000 0.882 77 G HN 0.329 nan 8.290 nan 0.000 0.497 78 L N -0.927 120.356 121.223 0.099 0.000 2.999 78 L HA 0.445 4.789 4.340 0.006 0.000 0.263 78 L C 0.139 177.119 176.870 0.183 0.000 1.320 78 L CA -0.677 54.214 54.840 0.086 0.000 0.913 78 L CB 0.371 42.484 42.059 0.090 0.000 1.296 78 L HN 0.171 nan 8.230 nan 0.000 0.546 79 Y N 1.063 121.414 120.300 0.085 0.000 2.734 79 Y HA 0.515 5.068 4.550 0.006 0.000 0.251 79 Y C 0.769 176.698 175.900 0.049 0.000 1.049 79 Y CA -0.496 57.685 58.100 0.134 0.000 1.103 79 Y CB 0.846 39.408 38.460 0.169 0.000 1.201 79 Y HN 0.374 nan 8.280 nan 0.000 0.618 80 G N 1.553 110.459 108.800 0.177 0.000 2.758 80 G HA2 -0.277 3.687 3.960 0.006 0.000 0.686 80 G HA3 -0.277 3.687 3.960 0.006 0.000 0.686 80 G C 0.622 175.567 174.900 0.075 0.000 1.389 80 G CA -0.131 45.033 45.100 0.106 0.000 0.845 80 G HN 0.483 nan 8.290 nan 0.000 0.572 81 K N -0.377 120.050 120.400 0.046 0.000 2.361 81 K HA 0.282 4.606 4.320 0.006 0.000 0.196 81 K C 0.515 177.129 176.600 0.022 0.000 1.039 81 K CA 1.447 57.752 56.287 0.030 0.000 1.001 81 K CB 0.230 32.745 32.500 0.025 0.000 0.795 81 K HN 0.867 nan 8.250 nan 0.000 0.495 82 D N -1.038 119.377 120.400 0.024 0.000 2.768 82 D HA 0.007 4.651 4.640 0.006 0.000 0.327 82 D C 0.331 176.637 176.300 0.009 0.000 1.302 82 D CA -0.786 53.220 54.000 0.010 0.000 0.897 82 D CB 0.616 41.422 40.800 0.009 0.000 1.420 82 D HN -0.108 nan 8.370 nan 0.000 0.494 83 Q N -0.760 119.038 119.800 -0.003 0.000 2.124 83 Q HA -0.216 4.128 4.340 0.006 0.000 0.202 83 Q C 1.809 177.819 176.000 0.015 0.000 0.977 83 Q CA 1.720 57.520 55.803 -0.006 0.000 0.850 83 Q CB -0.022 28.708 28.738 -0.012 0.000 0.901 83 Q HN 0.597 nan 8.270 nan 0.000 0.429 84 Q N 0.913 120.723 119.800 0.016 0.000 2.050 84 Q HA -0.214 4.130 4.340 0.006 0.000 0.202 84 Q C 1.669 177.688 176.000 0.032 0.000 0.980 84 Q CA 1.408 57.223 55.803 0.020 0.000 0.840 84 Q CB 0.157 28.903 28.738 0.014 0.000 0.898 84 Q HN 0.393 nan 8.270 nan 0.000 0.424 85 E N -0.287 119.936 120.200 0.038 0.000 2.107 85 E HA -0.143 4.211 4.350 0.006 0.000 0.191 85 E C 1.932 178.587 176.600 0.092 0.000 0.982 85 E CA 0.666 57.096 56.400 0.050 0.000 0.809 85 E CB -0.078 29.650 29.700 0.047 0.000 0.756 85 E HN 0.469 nan 8.360 nan 0.000 0.459 86 A N 1.704 124.597 122.820 0.122 0.000 1.908 86 A HA -0.161 4.163 4.320 0.006 0.000 0.218 86 A C 2.404 180.129 177.584 0.235 0.000 1.181 86 A CA 1.793 53.974 52.037 0.241 0.000 0.627 86 A CB -0.591 18.438 19.000 0.048 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.263 122.630 122.820 0.120 0.000 1.902 87 A HA -0.023 4.301 4.320 0.006 0.000 0.217 87 A C 2.159 179.789 177.584 0.078 0.000 1.181 87 A CA 1.480 53.575 52.037 0.097 0.000 0.623 87 A CB -0.600 18.432 19.000 0.054 0.000 0.818 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 L N -0.572 120.682 121.223 0.051 0.000 2.093 88 L HA -0.140 4.203 4.340 0.006 0.000 0.208 88 L C 2.474 179.340 176.870 -0.006 0.000 1.085 88 L CA 0.871 55.721 54.840 0.017 0.000 0.755 88 L CB -0.614 41.448 42.059 0.006 0.000 0.904 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 V N -0.221 119.688 119.914 -0.009 0.000 2.343 89 V HA -0.283 3.841 4.120 0.006 0.000 0.247 89 V C 2.142 178.152 176.094 -0.140 0.000 1.051 89 V CA 1.838 64.046 62.300 -0.155 0.000 1.036 89 V CB -0.470 31.218 31.823 -0.225 0.000 0.654 89 V HN 0.425 nan 8.190 nan 0.000 0.451 90 D N -0.625 119.811 120.400 0.060 0.000 2.117 90 D HA -0.195 4.449 4.640 0.006 0.000 0.197 90 D C 2.061 178.404 176.300 0.071 0.000 0.987 90 D CA 1.516 55.597 54.000 0.136 0.000 0.829 90 D CB -0.235 40.690 40.800 0.208 0.000 0.961 90 D HN 0.389 nan 8.370 nan 0.000 0.460 91 M N 0.328 119.954 119.600 0.043 0.000 2.149 91 M HA -0.170 4.314 4.480 0.006 0.000 0.261 91 M C 1.869 178.185 176.300 0.026 0.000 1.064 91 M CA 1.186 56.501 55.300 0.025 0.000 1.102 91 M CB 0.144 32.746 32.600 0.004 0.000 1.369 91 M HN -0.147 nan 8.290 nan 0.000 0.408 92 V N 0.730 120.653 119.914 0.015 0.000 2.307 92 V HA -0.260 3.864 4.120 0.006 0.000 0.245 92 V C 1.998 178.147 176.094 0.092 0.000 1.045 92 V CA 2.221 64.566 62.300 0.075 0.000 1.024 92 V CB -1.097 30.728 31.823 0.003 0.000 0.651 92 V HN 0.559 nan 8.190 nan 0.000 0.449 93 N N 0.336 119.034 118.700 -0.004 0.000 2.120 93 N HA -0.184 4.560 4.740 0.006 0.000 0.188 93 N C 1.461 177.027 175.510 0.094 0.000 1.024 93 N CA 1.557 54.628 53.050 0.036 0.000 0.852 93 N CB -0.192 38.359 38.487 0.107 0.000 1.003 93 N HN 0.427 nan 8.380 nan 0.000 0.424 94 D N -1.017 119.440 120.400 0.094 0.000 2.144 94 D HA -0.049 4.595 4.640 0.006 0.000 0.199 94 D C 1.841 178.201 176.300 0.100 0.000 0.984 94 D CA 1.237 55.290 54.000 0.088 0.000 0.834 94 D CB -0.773 40.068 40.800 0.069 0.000 0.955 94 D HN 0.430 nan 8.370 nan 0.000 0.465 95 G N 0.454 109.331 108.800 0.129 0.000 2.402 95 G HA2 -0.175 3.788 3.960 0.006 0.000 0.216 95 G HA3 -0.175 3.788 3.960 0.006 0.000 0.216 95 G C 1.842 176.931 174.900 0.315 0.000 1.162 95 G CA 0.591 45.801 45.100 0.184 0.000 0.777 95 G HN 0.226 nan 8.290 nan 0.000 0.539 96 V N 0.971 121.040 119.914 0.259 0.000 2.343 96 V HA -0.169 3.954 4.120 0.006 0.000 0.247 96 V C 2.675 178.820 176.094 0.085 0.000 1.051 96 V CA 2.335 64.675 62.300 0.067 0.000 1.036 96 V CB -0.296 31.481 31.823 -0.075 0.000 0.654 96 V HN 0.508 nan 8.190 nan 0.000 0.451 97 E N 0.666 120.922 120.200 0.094 0.000 2.077 97 E HA -0.237 4.117 4.350 0.006 0.000 0.193 97 E C 1.768 178.434 176.600 0.109 0.000 0.989 97 E CA 1.788 58.243 56.400 0.092 0.000 0.800 97 E CB -0.389 29.358 29.700 0.079 0.000 0.746 97 E HN 0.583 nan 8.360 nan 0.000 0.452 98 D N -0.240 120.226 120.400 0.110 0.000 2.104 98 D HA -0.160 4.483 4.640 0.006 0.000 0.194 98 D C 1.849 178.232 176.300 0.139 0.000 0.994 98 D CA 1.086 55.150 54.000 0.107 0.000 0.830 98 D CB -0.379 40.471 40.800 0.084 0.000 0.959 98 D HN 0.225 nan 8.370 nan 0.000 0.452 99 L N 0.840 122.158 121.223 0.158 0.000 2.093 99 L HA -0.039 4.305 4.340 0.006 0.000 0.208 99 L C 2.206 179.247 176.870 0.284 0.000 1.085 99 L CA 1.465 56.423 54.840 0.197 0.000 0.755 99 L CB -0.423 41.727 42.059 0.153 0.000 0.904 99 L HN -0.117 nan 8.230 nan 0.000 0.435 100 R N -1.452 119.181 120.500 0.223 0.000 2.096 100 R HA -0.181 4.162 4.340 0.006 0.000 0.235 100 R C 2.310 178.788 176.300 0.296 0.000 1.127 100 R CA 1.846 58.098 56.100 0.254 0.000 0.968 100 R CB -0.553 29.839 30.300 0.155 0.000 0.861 100 R HN 0.500 nan 8.270 nan 0.000 0.440 101 C N 0.630 120.063 119.300 0.222 0.000 2.446 101 C HA -0.020 4.444 4.460 0.006 0.000 0.277 101 C C 2.373 177.498 174.990 0.225 0.000 1.275 101 C CA 0.767 59.901 59.018 0.193 0.000 1.727 101 C CB -0.567 27.254 27.740 0.135 0.000 2.010 101 C HN 0.511 nan 8.230 nan 0.000 0.486 102 K N -0.345 120.219 120.400 0.274 0.000 2.057 102 K HA -0.176 4.148 4.320 0.006 0.000 0.206 102 K C 1.947 178.781 176.600 0.389 0.000 1.050 102 K CA 1.634 58.125 56.287 0.339 0.000 0.935 102 K CB -0.417 32.311 32.500 0.380 0.000 0.715 102 K HN 0.643 nan 8.250 nan 0.000 0.439 103 Y N 1.847 122.328 120.300 0.301 0.000 2.128 103 Y HA -0.225 4.329 4.550 0.007 0.000 0.284 103 Y C 1.868 177.771 175.900 0.005 0.000 1.154 103 Y CA 1.453 59.589 58.100 0.061 0.000 1.149 103 Y CB -0.202 38.343 38.460 0.142 0.000 0.976 103 Y HN -0.067 nan 8.280 nan 0.000 0.505 104 I N -0.699 119.990 120.570 0.199 0.000 2.208 104 I HA -0.346 3.828 4.170 0.006 0.000 0.245 104 I C 2.805 179.002 176.117 0.133 0.000 1.097 104 I CA 1.717 63.127 61.300 0.184 0.000 1.363 104 I CB -0.700 37.471 38.000 0.285 0.000 1.051 104 I HN 0.283 nan 8.210 nan 0.000 0.413 105 S N 0.982 116.747 115.700 0.108 0.000 2.370 105 S HA -0.210 4.264 4.470 0.006 0.000 0.226 105 S C 2.018 176.625 174.600 0.012 0.000 1.033 105 S CA 1.549 59.801 58.200 0.087 0.000 1.011 105 S CB -0.358 62.901 63.200 0.099 0.000 0.852 105 S HN 0.345 nan 8.310 nan 0.000 0.457 106 L N 1.855 123.018 121.223 -0.099 0.000 1.976 106 L HA -0.036 4.308 4.340 0.006 0.000 0.209 106 L C 2.109 178.860 176.870 -0.199 0.000 1.071 106 L CA 1.824 56.533 54.840 -0.218 0.000 0.746 106 L CB -0.731 41.004 42.059 -0.540 0.000 0.890 106 L HN 0.298 nan 8.230 nan 0.000 0.432 107 I N -0.801 119.559 120.570 -0.350 0.000 2.151 107 I HA -0.331 3.843 4.170 0.006 0.000 0.243 107 I C 2.390 178.267 176.117 -0.401 0.000 1.080 107 I CA 1.917 62.974 61.300 -0.405 0.000 1.339 107 I CB -1.410 36.124 38.000 -0.777 0.000 1.039 107 I HN 0.347 nan 8.210 nan 0.000 0.409 108 Y N -0.274 119.966 120.300 -0.100 0.000 2.497 108 Y HA 0.043 4.598 4.550 0.008 0.000 0.265 108 Y C 2.434 178.311 175.900 -0.039 0.000 1.111 108 Y CA 0.601 58.659 58.100 -0.069 0.000 1.288 108 Y CB -0.155 38.266 38.460 -0.064 0.000 1.082 108 Y HN 0.033 nan 8.280 nan 0.000 0.536 109 T N -1.342 113.272 114.554 0.101 0.000 3.026 109 T HA 0.054 4.408 4.350 0.006 0.000 0.245 109 T C 0.662 175.386 174.700 0.040 0.000 1.004 109 T CA 0.576 62.716 62.100 0.067 0.000 1.069 109 T CB 0.031 68.938 68.868 0.065 0.000 1.005 109 T HN -0.014 nan 8.240 nan 0.000 0.472 110 N N 0.300 119.014 118.700 0.023 0.000 2.598 110 N HA 0.246 4.990 4.740 0.006 0.000 0.295 110 N C -0.067 175.436 175.510 -0.011 0.000 1.729 110 N CA -0.310 52.748 53.050 0.013 0.000 0.877 110 N CB -0.078 38.414 38.487 0.010 0.000 1.405 110 N HN 0.143 nan 8.380 nan 0.000 0.491 111 Y N 1.127 121.360 120.300 -0.111 0.000 2.049 111 Y HA -0.217 4.336 4.550 0.005 0.000 0.277 111 Y C 1.696 177.542 175.900 -0.090 0.000 1.143 111 Y CA 2.188 60.202 58.100 -0.143 0.000 1.115 111 Y CB 0.201 38.552 38.460 -0.181 0.000 0.975 111 Y HN 0.192 nan 8.280 nan 0.000 0.487 112 E N 0.131 120.430 120.200 0.166 0.000 2.038 112 E HA -0.206 4.147 4.350 0.006 0.000 0.195 112 E C 2.250 178.845 176.600 -0.008 0.000 1.000 112 E CA 1.724 58.180 56.400 0.093 0.000 0.803 112 E CB -0.675 29.083 29.700 0.096 0.000 0.750 112 E HN 0.542 nan 8.360 nan 0.000 0.448 113 A N -0.137 122.680 122.820 -0.006 0.000 2.067 113 A HA 0.135 4.459 4.320 0.006 0.000 0.217 113 A C 2.205 179.773 177.584 -0.027 0.000 1.156 113 A CA 1.297 53.328 52.037 -0.011 0.000 0.683 113 A CB -0.388 18.614 19.000 0.003 0.000 0.808 113 A HN 0.313 nan 8.150 nan 0.000 0.455 114 G N -0.871 107.896 108.800 -0.055 0.000 2.887 114 G HA2 0.012 3.976 3.960 0.006 0.000 0.211 114 G HA3 0.012 3.976 3.960 0.006 0.000 0.211 114 G C 1.378 176.237 174.900 -0.068 0.000 1.152 114 G CA 0.628 45.704 45.100 -0.041 0.000 0.769 114 G HN 0.482 nan 8.290 nan 0.000 0.541 115 K N 0.737 121.013 120.400 -0.207 0.000 2.044 115 K HA -0.180 4.144 4.320 0.006 0.000 0.210 115 K C 1.817 178.382 176.600 -0.059 0.000 1.049 115 K CA 1.911 58.040 56.287 -0.262 0.000 0.927 115 K CB -0.051 32.153 32.500 -0.493 0.000 0.713 115 K HN 0.106 nan 8.250 nan 0.000 0.443 116 D N 0.819 121.196 120.400 -0.039 0.000 2.097 116 D HA -0.153 4.491 4.640 0.006 0.000 0.195 116 D C 1.612 177.935 176.300 0.037 0.000 0.989 116 D CA 1.306 55.309 54.000 0.005 0.000 0.827 116 D CB -0.421 40.378 40.800 -0.000 0.000 0.966 116 D HN 0.264 nan 8.370 nan 0.000 0.456 117 D N -0.755 119.669 120.400 0.040 0.000 2.144 117 D HA -0.151 4.493 4.640 0.006 0.000 0.199 117 D C 1.886 178.226 176.300 0.068 0.000 0.984 117 D CA 0.572 54.599 54.000 0.045 0.000 0.834 117 D CB -0.407 40.416 40.800 0.039 0.000 0.955 117 D HN 0.273 nan 8.370 nan 0.000 0.465 118 Y N 1.367 121.658 120.300 -0.016 0.000 2.114 118 Y HA -0.230 4.323 4.550 0.006 0.000 0.284 118 Y C 2.283 178.208 175.900 0.041 0.000 1.143 118 Y CA 1.265 59.372 58.100 0.012 0.000 1.135 118 Y CB -0.330 38.120 38.460 -0.016 0.000 0.980 118 Y HN -0.207 nan 8.280 nan 0.000 0.499 119 V N 0.988 121.052 119.914 0.249 0.000 2.490 119 V HA -0.313 3.811 4.120 0.006 0.000 0.250 119 V C 2.367 178.510 176.094 0.081 0.000 1.061 119 V CA 2.280 64.689 62.300 0.182 0.000 1.064 119 V CB -0.692 31.217 31.823 0.144 0.000 0.670 119 V HN 0.365 nan 8.190 nan 0.000 0.461 120 K N 0.474 120.903 120.400 0.048 0.000 2.097 120 K HA -0.104 4.220 4.320 0.006 0.000 0.205 120 K C 1.993 178.592 176.600 -0.002 0.000 1.050 120 K CA 1.459 57.761 56.287 0.024 0.000 0.938 120 K CB -0.191 32.319 32.500 0.017 0.000 0.718 120 K HN 0.450 nan 8.250 nan 0.000 0.442 121 A N 1.177 123.969 122.820 -0.046 0.000 2.169 121 A HA 0.039 4.362 4.320 0.006 0.000 0.212 121 A C 1.916 179.431 177.584 -0.115 0.000 1.153 121 A CA 0.139 52.122 52.037 -0.090 0.000 0.756 121 A CB -0.285 18.631 19.000 -0.140 0.000 0.813 121 A HN 0.328 nan 8.150 nan 0.000 0.471 122 L N -0.048 121.115 121.223 -0.101 0.000 1.990 122 L HA -0.166 4.178 4.340 0.006 0.000 0.213 122 L C -0.471 176.405 176.870 0.010 0.000 1.072 122 L CA 2.190 56.995 54.840 -0.059 0.000 0.755 122 L CB -1.217 40.890 42.059 0.079 0.000 0.889 122 L HN 0.235 nan 8.230 nan 0.000 0.432 123 P HA -0.182 nan 4.420 nan 0.000 0.216 123 P C 1.402 178.778 177.300 0.127 0.000 1.157 123 P CA 1.911 65.153 63.100 0.236 0.000 0.880 123 P CB -0.276 31.548 31.700 0.206 0.000 0.791 124 G N -0.741 108.083 108.800 0.040 0.000 2.448 124 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 124 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 124 G C 1.504 176.356 174.900 -0.081 0.000 1.127 124 G CA 0.517 45.608 45.100 -0.015 0.000 0.766 124 G HN 0.248 nan 8.290 nan 0.000 0.552 125 Q N -0.319 119.424 119.800 -0.095 0.000 2.269 125 Q HA 0.208 4.551 4.340 0.006 0.000 0.201 125 Q C 2.544 178.478 176.000 -0.111 0.000 0.946 125 Q CA 0.426 56.162 55.803 -0.111 0.000 0.877 125 Q CB 0.059 28.724 28.738 -0.121 0.000 0.963 125 Q HN 0.505 nan 8.270 nan 0.000 0.472 126 L N -0.262 120.852 121.223 -0.182 0.000 2.354 126 L HA 0.034 4.378 4.340 0.006 0.000 0.212 126 L C 2.218 178.791 176.870 -0.495 0.000 1.091 126 L CA 0.236 54.910 54.840 -0.278 0.000 0.828 126 L CB -0.122 41.638 42.059 -0.499 0.000 0.973 126 L HN 0.059 nan 8.230 nan 0.000 0.461 127 K N 0.620 120.742 120.400 -0.464 0.000 2.089 127 K HA -0.207 4.117 4.320 0.006 0.000 0.210 127 K C -0.520 175.903 176.600 -0.296 0.000 1.048 127 K CA 1.848 57.945 56.287 -0.318 0.000 0.926 127 K CB -0.824 31.642 32.500 -0.058 0.000 0.714 127 K HN 0.203 nan 8.250 nan 0.000 0.448 128 P HA -0.150 nan 4.420 nan 0.000 0.216 128 P C 0.737 177.710 177.300 -0.545 0.000 1.150 128 P CA 1.271 64.066 63.100 -0.509 0.000 0.837 128 P CB 0.030 31.289 31.700 -0.734 0.000 0.786 129 F N -0.518 119.288 119.950 -0.240 0.000 2.259 129 F HA -0.064 4.466 4.527 0.006 0.000 0.298 129 F C 2.403 178.044 175.800 -0.265 0.000 1.088 129 F CA 0.970 58.815 58.000 -0.258 0.000 1.358 129 F CB -1.128 37.700 39.000 -0.286 0.000 1.040 129 F HN -0.053 nan 8.300 nan 0.000 0.505 130 E N 0.366 120.484 120.200 -0.136 0.000 2.072 130 E HA -0.137 4.217 4.350 0.006 0.000 0.191 130 E C 2.063 178.623 176.600 -0.067 0.000 0.985 130 E CA 1.943 58.290 56.400 -0.089 0.000 0.801 130 E CB -0.465 29.220 29.700 -0.025 0.000 0.750 130 E HN 0.206 nan 8.360 nan 0.000 0.452 131 T N 0.972 115.470 114.554 -0.093 0.000 2.708 131 T HA -0.125 4.229 4.350 0.006 0.000 0.266 131 T C 1.816 176.464 174.700 -0.086 0.000 1.037 131 T CA 1.388 63.439 62.100 -0.080 0.000 1.146 131 T CB -0.306 68.500 68.868 -0.103 0.000 0.865 131 T HN 0.119 nan 8.240 nan 0.000 0.435 132 L N 0.346 121.502 121.223 -0.113 0.000 2.012 132 L HA -0.097 4.247 4.340 0.006 0.000 0.210 132 L C 2.540 179.360 176.870 -0.083 0.000 1.073 132 L CA 1.259 56.042 54.840 -0.094 0.000 0.748 132 L CB -0.594 41.410 42.059 -0.092 0.000 0.891 132 L HN 0.258 nan 8.230 nan 0.000 0.431 133 L N -0.475 120.684 121.223 -0.106 0.000 2.046 133 L HA -0.221 4.123 4.340 0.006 0.000 0.208 133 L C 2.885 179.717 176.870 -0.063 0.000 1.077 133 L CA 1.650 56.423 54.840 -0.110 0.000 0.747 133 L CB -0.627 41.335 42.059 -0.161 0.000 0.896 133 L HN 0.431 nan 8.230 nan 0.000 0.432 134 S N -0.771 114.900 115.700 -0.049 0.000 2.440 134 S HA -0.249 4.225 4.470 0.006 0.000 0.238 134 S C 1.683 176.266 174.600 -0.029 0.000 1.010 134 S CA 1.077 59.260 58.200 -0.029 0.000 0.972 134 S CB -0.307 62.882 63.200 -0.018 0.000 0.774 134 S HN 0.537 nan 8.310 nan 0.000 0.501 135 Q N 0.695 120.473 119.800 -0.036 0.000 2.360 135 Q HA 0.289 4.633 4.340 0.006 0.000 0.202 135 Q C -0.180 175.806 176.000 -0.023 0.000 0.915 135 Q CA -0.056 55.730 55.803 -0.029 0.000 0.943 135 Q CB 0.066 28.784 28.738 -0.034 0.000 1.064 135 Q HN 0.550 nan 8.270 nan 0.000 0.511 136 N N 0.784 119.468 118.700 -0.025 0.000 2.626 136 N HA 0.070 4.814 4.740 0.006 0.000 0.249 136 N C -1.174 174.326 175.510 -0.015 0.000 1.021 136 N CA -0.157 52.884 53.050 -0.015 0.000 0.886 136 N CB 0.386 38.867 38.487 -0.010 0.000 1.149 136 N HN -0.018 nan 8.380 nan 0.000 0.517 137 Q N 2.153 121.947 119.800 -0.011 0.000 2.453 137 Q HA -0.201 4.143 4.340 0.006 0.000 0.294 137 Q C 0.710 176.697 176.000 -0.022 0.000 1.295 137 Q CA 0.856 56.650 55.803 -0.014 0.000 0.853 137 Q CB -1.763 26.967 28.738 -0.013 0.000 1.193 137 Q HN 0.994 nan 8.270 nan 0.000 0.461 138 G N -1.442 107.346 108.800 -0.020 0.000 2.233 138 G HA2 -0.183 3.781 3.960 0.006 0.000 0.270 138 G HA3 -0.183 3.781 3.960 0.006 0.000 0.270 138 G C 0.792 175.677 174.900 -0.024 0.000 1.011 138 G CA 0.819 45.907 45.100 -0.020 0.000 0.762 138 G HN 1.655 nan 8.290 nan 0.000 0.511 139 G N -1.067 107.713 108.800 -0.033 0.000 2.153 139 G HA2 -0.319 3.644 3.960 0.006 0.000 0.252 139 G HA3 -0.319 3.644 3.960 0.006 0.000 0.252 139 G C 1.136 176.015 174.900 -0.036 0.000 0.994 139 G CA 1.319 46.395 45.100 -0.040 0.000 0.698 139 G HN 0.802 nan 8.290 nan 0.000 0.521 140 K N -0.121 120.246 120.400 -0.054 0.000 2.365 140 K HA 0.049 4.373 4.320 0.006 0.000 0.197 140 K C 2.230 178.730 176.600 -0.166 0.000 1.042 140 K CA 1.660 57.900 56.287 -0.080 0.000 0.987 140 K CB 0.021 32.483 32.500 -0.063 0.000 0.779 140 K HN 0.719 nan 8.250 nan 0.000 0.484 141 T N -1.853 112.579 114.554 -0.205 0.000 2.818 141 T HA 0.301 4.655 4.350 0.006 0.000 0.177 141 T C 0.554 174.829 174.700 -0.708 0.000 0.760 141 T CA -0.307 61.504 62.100 -0.481 0.000 1.490 141 T CB -0.137 68.580 68.868 -0.251 0.000 2.555 141 T HN -0.114 nan 8.240 nan 0.000 0.410 142 F N -0.748 119.239 119.950 0.061 0.000 2.661 142 F HA 0.655 5.186 4.527 0.006 0.000 0.347 142 F C 1.210 177.037 175.800 0.044 0.000 1.086 142 F CA -1.502 56.561 58.000 0.104 0.000 1.016 142 F CB 0.696 39.705 39.000 0.015 0.000 1.368 142 F HN 0.146 nan 8.300 nan 0.000 0.505 143 I N 0.427 121.137 120.570 0.234 0.000 2.394 143 I HA 0.007 4.181 4.170 0.006 0.000 0.251 143 I C 0.012 176.134 176.117 0.008 0.000 1.136 143 I CA 1.354 62.651 61.300 -0.005 0.000 1.425 143 I CB 0.013 37.973 38.000 -0.066 0.000 1.079 143 I HN 0.093 nan 8.210 nan 0.000 0.425 144 V N 0.750 120.691 119.914 0.045 0.000 2.623 144 V HA 0.700 4.824 4.120 0.006 0.000 0.304 144 V C 0.304 176.435 176.094 0.063 0.000 1.054 144 V CA -0.336 61.977 62.300 0.022 0.000 0.882 144 V CB 0.652 32.461 31.823 -0.024 0.000 1.002 144 V HN 0.592 nan 8.190 nan 0.000 0.424 145 G N 4.810 113.647 108.800 0.062 0.000 2.645 145 G HA2 -0.197 3.767 3.960 0.006 0.000 0.246 145 G HA3 -0.197 3.767 3.960 0.006 0.000 0.246 145 G C 0.105 175.096 174.900 0.152 0.000 1.322 145 G CA 0.447 45.594 45.100 0.079 0.000 0.898 145 G HN 1.130 nan 8.290 nan 0.000 0.573 146 D N -0.048 120.446 120.400 0.155 0.000 2.402 146 D HA 0.166 4.810 4.640 0.006 0.000 0.216 146 D C 0.907 177.408 176.300 0.334 0.000 1.128 146 D CA 0.888 55.035 54.000 0.246 0.000 0.833 146 D CB 0.080 40.961 40.800 0.136 0.000 0.971 146 D HN 0.909 nan 8.370 nan 0.000 0.503 147 Q N 0.034 119.911 119.800 0.129 0.000 2.394 147 Q HA 0.382 4.726 4.340 0.006 0.000 0.273 147 Q C -0.541 175.037 176.000 -0.703 0.000 1.089 147 Q CA -1.051 54.629 55.803 -0.205 0.000 0.812 147 Q CB 2.146 30.822 28.738 -0.104 0.000 1.353 147 Q HN 0.139 nan 8.270 nan 0.000 0.438 148 I N 2.261 122.056 120.570 -1.293 0.000 2.754 148 I HA 0.075 4.249 4.170 0.006 0.000 0.285 148 I C -0.137 175.694 176.117 -0.475 0.000 1.166 148 I CA 0.533 61.114 61.300 -1.197 0.000 1.417 148 I CB 0.732 38.107 38.000 -1.042 0.000 1.382 148 I HN 0.936 nan 8.210 nan 0.000 0.588 149 S N 4.968 120.449 115.700 -0.366 0.000 2.667 149 S HA 0.349 4.823 4.470 0.006 0.000 0.292 149 S C 0.545 175.055 174.600 -0.150 0.000 1.126 149 S CA -0.666 57.399 58.200 -0.224 0.000 0.881 149 S CB 1.147 64.155 63.200 -0.320 0.000 1.132 149 S HN 0.650 nan 8.310 nan 0.000 0.492 150 F N 0.294 120.192 119.950 -0.086 0.000 2.202 150 F HA 0.168 4.699 4.527 0.006 0.000 0.301 150 F C 2.236 178.020 175.800 -0.027 0.000 1.082 150 F CA 0.878 58.870 58.000 -0.012 0.000 1.313 150 F CB -1.118 37.770 39.000 -0.187 0.000 1.024 150 F HN 0.648 nan 8.300 nan 0.000 0.495 151 A N 0.695 123.002 122.820 -0.855 0.000 1.972 151 A HA -0.174 4.150 4.320 0.006 0.000 0.219 151 A C 2.021 179.468 177.584 -0.230 0.000 1.169 151 A CA 1.822 53.536 52.037 -0.537 0.000 0.635 151 A CB -0.978 17.645 19.000 -0.628 0.000 0.810 151 A HN 0.511 nan 8.150 nan 0.000 0.446 152 D N -1.173 119.088 120.400 -0.231 0.000 2.117 152 D HA -0.155 4.489 4.640 0.006 0.000 0.197 152 D C 1.635 177.817 176.300 -0.197 0.000 0.987 152 D CA 1.486 55.390 54.000 -0.159 0.000 0.829 152 D CB -0.255 40.365 40.800 -0.299 0.000 0.961 152 D HN 0.625 nan 8.370 nan 0.000 0.460 153 Y N 1.030 121.290 120.300 -0.067 0.000 2.242 153 Y HA -0.125 4.428 4.550 0.006 0.000 0.291 153 Y C 2.289 178.157 175.900 -0.053 0.000 1.137 153 Y CA 0.741 58.801 58.100 -0.068 0.000 1.181 153 Y CB -0.533 37.872 38.460 -0.092 0.000 0.989 153 Y HN -0.064 nan 8.280 nan 0.000 0.527 154 N N 0.471 119.225 118.700 0.091 0.000 2.106 154 N HA -0.147 4.597 4.740 0.006 0.000 0.188 154 N C 1.808 177.291 175.510 -0.045 0.000 1.029 154 N CA 0.962 54.029 53.050 0.028 0.000 0.848 154 N CB -0.464 38.043 38.487 0.033 0.000 1.007 154 N HN 0.300 nan 8.380 nan 0.000 0.423 155 L N 0.355 121.520 121.223 -0.097 0.000 2.046 155 L HA -0.008 4.336 4.340 0.006 0.000 0.208 155 L C 2.086 178.907 176.870 -0.081 0.000 1.077 155 L CA 1.283 56.002 54.840 -0.200 0.000 0.747 155 L CB -1.036 40.885 42.059 -0.230 0.000 0.896 155 L HN 0.236 nan 8.230 nan 0.000 0.432 156 L N -0.031 121.198 121.223 0.011 0.000 2.012 156 L HA -0.255 4.089 4.340 0.006 0.000 0.210 156 L C 2.192 179.074 176.870 0.020 0.000 1.073 156 L CA 2.409 57.258 54.840 0.015 0.000 0.748 156 L CB -1.074 40.953 42.059 -0.055 0.000 0.891 156 L HN 0.535 nan 8.230 nan 0.000 0.431 157 D N -1.157 119.263 120.400 0.034 0.000 2.123 157 D HA -0.249 4.395 4.640 0.006 0.000 0.196 157 D C 2.176 178.482 176.300 0.010 0.000 0.992 157 D CA 1.479 55.511 54.000 0.053 0.000 0.833 157 D CB -0.182 40.659 40.800 0.068 0.000 0.954 157 D HN 0.306 nan 8.370 nan 0.000 0.455 158 L N 0.138 121.342 121.223 -0.032 0.000 2.012 158 L HA -0.119 4.225 4.340 0.006 0.000 0.210 158 L C 2.165 179.070 176.870 0.057 0.000 1.073 158 L CA 1.553 56.374 54.840 -0.031 0.000 0.748 158 L CB -0.463 41.510 42.059 -0.144 0.000 0.891 158 L HN 0.209 nan 8.230 nan 0.000 0.431 159 L N -1.569 119.647 121.223 -0.012 0.000 2.056 159 L HA -0.228 4.116 4.340 0.006 0.000 0.207 159 L C 2.509 179.433 176.870 0.091 0.000 1.078 159 L CA 1.192 56.052 54.840 0.033 0.000 0.749 159 L CB -0.641 41.432 42.059 0.024 0.000 0.901 159 L HN 0.295 nan 8.230 nan 0.000 0.433 160 L N 0.342 121.607 121.223 0.070 0.000 1.989 160 L HA -0.241 4.103 4.340 0.006 0.000 0.211 160 L C 2.621 179.532 176.870 0.068 0.000 1.071 160 L CA 1.697 56.586 54.840 0.082 0.000 0.749 160 L CB -0.622 41.499 42.059 0.103 0.000 0.890 160 L HN 0.352 nan 8.230 nan 0.000 0.431 161 I N -3.175 117.399 120.570 0.008 0.000 2.454 161 I HA -0.258 3.916 4.170 0.006 0.000 0.254 161 I C 2.135 178.180 176.117 -0.120 0.000 1.156 161 I CA 1.534 62.774 61.300 -0.099 0.000 1.433 161 I CB -0.677 37.124 38.000 -0.332 0.000 1.082 161 I HN 0.230 nan 8.210 nan 0.000 0.432 162 H N 1.205 120.256 119.070 -0.031 0.000 2.470 162 H HA 0.038 4.597 4.556 0.006 0.000 0.289 162 H C 2.058 177.446 175.328 0.100 0.000 1.033 162 H CA 1.330 57.419 56.048 0.068 0.000 1.331 162 H CB 0.079 29.884 29.762 0.072 0.000 1.414 162 H HN 0.455 nan 8.280 nan 0.000 0.545 163 E N -0.132 120.167 120.200 0.165 0.000 2.150 163 E HA -0.111 4.242 4.350 0.006 0.000 0.193 163 E C 1.944 178.607 176.600 0.105 0.000 0.985 163 E CA 0.984 57.462 56.400 0.131 0.000 0.814 163 E CB 0.203 29.968 29.700 0.107 0.000 0.752 163 E HN 0.242 nan 8.360 nan 0.000 0.466 164 V N 1.087 121.055 119.914 0.089 0.000 2.379 164 V HA -0.202 3.922 4.120 0.006 0.000 0.245 164 V C 2.217 178.365 176.094 0.089 0.000 1.044 164 V CA 1.094 63.440 62.300 0.077 0.000 1.036 164 V CB -0.266 31.595 31.823 0.063 0.000 0.664 164 V HN 0.217 nan 8.190 nan 0.000 0.453 165 L N 0.616 121.900 121.223 0.101 0.000 2.017 165 L HA 0.125 4.469 4.340 0.006 0.000 0.208 165 L C 1.268 178.207 176.870 0.115 0.000 1.073 165 L CA 2.172 57.080 54.840 0.113 0.000 0.745 165 L CB -0.355 41.767 42.059 0.105 0.000 0.894 165 L HN 0.244 nan 8.230 nan 0.000 0.432 166 A N -0.495 122.410 122.820 0.141 0.000 2.893 166 A HA 0.595 4.919 4.320 0.006 0.000 0.333 166 A C -2.533 175.126 177.584 0.125 0.000 1.152 166 A CA -1.228 50.892 52.037 0.138 0.000 0.782 166 A CB -0.211 18.899 19.000 0.183 0.000 1.108 166 A HN 0.089 nan 8.150 nan 0.000 0.469 167 P HA 0.214 nan 4.420 nan 0.000 0.261 167 P C 1.215 178.564 177.300 0.081 0.000 1.173 167 P CA 2.333 65.483 63.100 0.083 0.000 0.760 167 P CB 0.677 32.416 31.700 0.064 0.000 0.783 168 G N 2.492 111.342 108.800 0.083 0.000 2.176 168 G HA2 -0.368 3.596 3.960 0.006 0.000 0.253 168 G HA3 -0.368 3.596 3.960 0.006 0.000 0.253 168 G C 1.151 176.108 174.900 0.095 0.000 0.979 168 G CA 0.181 45.326 45.100 0.074 0.000 0.641 168 G HN 0.699 nan 8.290 nan 0.000 0.530 169 C N -1.148 118.233 119.300 0.135 0.000 2.419 169 C HA 0.326 4.789 4.460 0.006 0.000 0.283 169 C C 2.317 177.461 174.990 0.256 0.000 1.373 169 C CA 1.178 60.306 59.018 0.184 0.000 1.781 169 C CB -0.961 26.908 27.740 0.215 0.000 1.886 169 C HN 0.295 nan 8.230 nan 0.000 0.520 170 L N 1.212 122.567 121.223 0.220 0.000 2.567 170 L HA 0.156 4.500 4.340 0.006 0.000 0.225 170 L C 1.898 178.868 176.870 0.167 0.000 1.119 170 L CA 1.196 56.204 54.840 0.280 0.000 0.871 170 L CB -0.870 41.309 42.059 0.199 0.000 1.036 170 L HN 0.225 nan 8.230 nan 0.000 0.459 171 D N 0.411 120.853 120.400 0.070 0.000 2.149 171 D HA -0.163 4.481 4.640 0.006 0.000 0.198 171 D C 2.097 178.341 176.300 -0.093 0.000 0.990 171 D CA 1.516 55.515 54.000 -0.001 0.000 0.839 171 D CB 0.116 40.911 40.800 -0.008 0.000 0.948 171 D HN 0.311 nan 8.370 nan 0.000 0.460 172 A N -0.488 122.181 122.820 -0.253 0.000 2.208 172 A HA 0.033 4.357 4.320 0.006 0.000 0.209 172 A C 0.224 177.417 177.584 -0.652 0.000 1.161 172 A CA 0.073 51.819 52.037 -0.485 0.000 0.782 172 A CB -0.268 18.329 19.000 -0.671 0.000 0.816 172 A HN 0.053 nan 8.150 nan 0.000 0.477 173 F N 0.392 120.349 119.950 0.011 0.000 2.366 173 F HA 0.312 4.843 4.527 0.007 0.000 0.357 173 F C -1.502 174.305 175.800 0.011 0.000 1.107 173 F CA -2.660 55.344 58.000 0.008 0.000 1.208 173 F CB 1.083 40.091 39.000 0.013 0.000 1.464 173 F HN 0.048 nan 8.300 nan 0.000 0.501 174 P HA -0.221 nan 4.420 nan 0.000 0.216 174 P C 1.730 179.082 177.300 0.087 0.000 1.153 174 P CA 1.312 64.456 63.100 0.073 0.000 0.858 174 P CB 0.631 32.351 31.700 0.033 0.000 0.789 175 L N -0.902 120.376 121.223 0.091 0.000 2.027 175 L HA -0.086 4.258 4.340 0.006 0.000 0.206 175 L C 2.887 179.807 176.870 0.083 0.000 1.074 175 L CA 1.531 56.408 54.840 0.062 0.000 0.745 175 L CB -1.884 40.189 42.059 0.023 0.000 0.898 175 L HN -0.101 nan 8.230 nan 0.000 0.433 176 L N -1.589 119.689 121.223 0.093 0.000 2.083 176 L HA -0.212 4.131 4.340 0.006 0.000 0.209 176 L C 2.521 179.498 176.870 0.179 0.000 1.083 176 L CA 1.002 55.899 54.840 0.096 0.000 0.752 176 L CB -0.511 41.581 42.059 0.055 0.000 0.899 176 L HN 0.220 nan 8.230 nan 0.000 0.433 177 S N -0.068 115.725 115.700 0.156 0.000 2.348 177 S HA -0.192 4.282 4.470 0.006 0.000 0.221 177 S C 2.181 176.841 174.600 0.100 0.000 1.033 177 S CA 1.337 59.611 58.200 0.123 0.000 1.010 177 S CB -0.338 62.922 63.200 0.100 0.000 0.891 177 S HN 0.508 nan 8.310 nan 0.000 0.442 178 A N 0.332 123.207 122.820 0.092 0.000 1.933 178 A HA -0.112 4.211 4.320 0.006 0.000 0.218 178 A C 1.948 179.577 177.584 0.075 0.000 1.175 178 A CA 1.573 53.647 52.037 0.063 0.000 0.628 178 A CB -0.917 18.111 19.000 0.046 0.000 0.814 178 A HN 0.616 nan 8.150 nan 0.000 0.444 179 Y N 0.606 120.886 120.300 -0.033 0.000 2.145 179 Y HA -0.191 4.363 4.550 0.006 0.000 0.286 179 Y C 2.275 178.148 175.900 -0.045 0.000 1.145 179 Y CA 2.008 60.074 58.100 -0.057 0.000 1.148 179 Y CB -0.366 38.063 38.460 -0.052 0.000 0.981 179 Y HN 0.064 nan 8.280 nan 0.000 0.507 180 V N 0.265 120.206 119.914 0.045 0.000 2.261 180 V HA -0.282 3.842 4.120 0.006 0.000 0.246 180 V C 2.647 178.693 176.094 -0.081 0.000 1.047 180 V CA 2.055 64.324 62.300 -0.051 0.000 1.015 180 V CB -1.600 30.253 31.823 0.050 0.000 0.642 180 V HN 0.634 nan 8.190 nan 0.000 0.446 181 G N -0.609 108.173 108.800 -0.031 0.000 2.440 181 G HA2 -0.307 3.657 3.960 0.006 0.000 0.218 181 G HA3 -0.307 3.657 3.960 0.006 0.000 0.218 181 G C 1.730 176.592 174.900 -0.063 0.000 1.154 181 G CA 1.032 46.113 45.100 -0.032 0.000 0.767 181 G HN 0.418 nan 8.290 nan 0.000 0.552 182 R N -0.091 120.356 120.500 -0.090 0.000 2.070 182 R HA 0.059 4.403 4.340 0.006 0.000 0.233 182 R C 2.620 178.835 176.300 -0.143 0.000 1.137 182 R CA 1.166 57.198 56.100 -0.113 0.000 0.945 182 R CB -0.406 29.811 30.300 -0.137 0.000 0.845 182 R HN 0.379 nan 8.270 nan 0.000 0.430 183 L N 0.243 121.322 121.223 -0.241 0.000 2.083 183 L HA -0.122 4.222 4.340 0.006 0.000 0.209 183 L C 2.398 179.196 176.870 -0.121 0.000 1.083 183 L CA 1.249 55.953 54.840 -0.226 0.000 0.752 183 L CB -0.340 41.465 42.059 -0.424 0.000 0.899 183 L HN 0.233 nan 8.230 nan 0.000 0.433 184 S N -0.017 115.618 115.700 -0.110 0.000 2.447 184 S HA -0.074 4.400 4.470 0.006 0.000 0.233 184 S C 2.001 176.583 174.600 -0.030 0.000 1.006 184 S CA 0.989 59.156 58.200 -0.056 0.000 0.957 184 S CB -0.094 63.078 63.200 -0.047 0.000 0.773 184 S HN 0.486 nan 8.310 nan 0.000 0.507 185 A N 1.274 124.073 122.820 -0.035 0.000 2.123 185 A HA 0.138 4.461 4.320 0.006 0.000 0.214 185 A C 0.962 178.545 177.584 -0.002 0.000 1.152 185 A CA -0.023 52.004 52.037 -0.017 0.000 0.728 185 A CB -0.128 18.859 19.000 -0.022 0.000 0.814 185 A HN 0.355 nan 8.150 nan 0.000 0.464 186 R N 0.567 121.068 120.500 0.001 0.000 2.486 186 R HA 0.079 4.423 4.340 0.006 0.000 0.303 186 R C -1.754 174.568 176.300 0.037 0.000 0.958 186 R CA -0.910 55.206 56.100 0.027 0.000 1.077 186 R CB -0.036 30.290 30.300 0.044 0.000 0.921 186 R HN 0.185 nan 8.270 nan 0.000 0.406 187 P HA -0.319 nan 4.420 nan 0.000 0.219 187 P C 0.500 177.834 177.300 0.057 0.000 1.159 187 P CA 1.692 64.817 63.100 0.041 0.000 0.944 187 P CB 0.183 31.906 31.700 0.038 0.000 0.792 188 K N -1.025 119.414 120.400 0.066 0.000 2.057 188 K HA -0.107 4.217 4.320 0.006 0.000 0.207 188 K C 2.228 178.898 176.600 0.116 0.000 1.049 188 K CA 1.050 57.388 56.287 0.085 0.000 0.931 188 K CB -0.796 31.748 32.500 0.073 0.000 0.714 188 K HN 0.127 nan 8.250 nan 0.000 0.440 189 L N 1.393 122.677 121.223 0.101 0.000 2.017 189 L HA -0.220 4.124 4.340 0.006 0.000 0.208 189 L C 2.619 179.555 176.870 0.110 0.000 1.073 189 L CA 1.444 56.357 54.840 0.123 0.000 0.745 189 L CB -0.246 41.871 42.059 0.098 0.000 0.894 189 L HN 0.200 nan 8.230 nan 0.000 0.432 190 K N -0.103 120.334 120.400 0.061 0.000 2.032 190 K HA -0.229 4.094 4.320 0.006 0.000 0.209 190 K C 1.977 178.599 176.600 0.037 0.000 1.048 190 K CA 1.574 57.879 56.287 0.029 0.000 0.927 190 K CB -0.127 32.386 32.500 0.022 0.000 0.712 190 K HN 0.354 nan 8.250 nan 0.000 0.441 191 A N 0.686 123.547 122.820 0.069 0.000 1.902 191 A HA -0.170 4.154 4.320 0.006 0.000 0.217 191 A C 2.014 179.655 177.584 0.094 0.000 1.181 191 A CA 1.445 53.526 52.037 0.073 0.000 0.623 191 A CB -0.826 18.226 19.000 0.086 0.000 0.818 191 A HN 0.546 nan 8.150 nan 0.000 0.443 192 F N 0.581 120.531 119.950 0.000 0.000 2.102 192 F HA -0.094 4.437 4.527 0.006 0.000 0.298 192 F C 1.842 177.599 175.800 -0.070 0.000 1.105 192 F CA 1.624 59.630 58.000 0.009 0.000 1.239 192 F CB -0.279 38.745 39.000 0.039 0.000 0.991 192 F HN 0.126 nan 8.300 nan 0.000 0.474 193 L N -0.183 120.892 121.223 -0.246 0.000 2.191 193 L HA -0.136 4.207 4.340 0.006 0.000 0.212 193 L C 2.515 179.254 176.870 -0.220 0.000 1.103 193 L CA 1.010 55.519 54.840 -0.552 0.000 0.769 193 L CB -0.952 40.882 42.059 -0.376 0.000 0.908 193 L HN 0.268 nan 8.230 nan 0.000 0.438 194 A N -0.620 122.137 122.820 -0.104 0.000 2.178 194 A HA 0.040 4.364 4.320 0.006 0.000 0.211 194 A C 1.367 178.937 177.584 -0.023 0.000 1.157 194 A CA 0.394 52.415 52.037 -0.027 0.000 0.780 194 A CB -0.217 18.777 19.000 -0.009 0.000 0.828 194 A HN 0.406 nan 8.150 nan 0.000 0.476 195 S N -0.242 115.415 115.700 -0.071 0.000 2.585 195 S HA 0.309 4.782 4.470 0.006 0.000 0.273 195 S C -1.703 172.871 174.600 -0.043 0.000 1.339 195 S CA -0.802 57.365 58.200 -0.056 0.000 1.028 195 S CB 0.879 64.040 63.200 -0.066 0.000 0.906 195 S HN 0.044 nan 8.310 nan 0.000 0.528 196 P HA -0.150 nan 4.420 nan 0.000 0.216 196 P C 1.403 178.690 177.300 -0.021 0.000 1.150 196 P CA 1.394 64.485 63.100 -0.016 0.000 0.843 196 P CB 0.019 31.713 31.700 -0.009 0.000 0.787 197 E N -1.974 118.212 120.200 -0.023 0.000 2.130 197 E HA -0.261 4.093 4.350 0.006 0.000 0.196 197 E C 1.758 178.355 176.600 -0.005 0.000 0.998 197 E CA 1.182 57.586 56.400 0.006 0.000 0.806 197 E CB -0.331 29.392 29.700 0.038 0.000 0.738 197 E HN 0.280 nan 8.360 nan 0.000 0.459 198 Y N -0.592 119.545 120.300 -0.271 0.000 2.284 198 Y HA -0.003 4.552 4.550 0.007 0.000 0.293 198 Y C 2.023 177.844 175.900 -0.132 0.000 1.140 198 Y CA 0.854 58.782 58.100 -0.287 0.000 1.153 198 Y CB -0.198 37.887 38.460 -0.625 0.000 1.114 198 Y HN -0.146 nan 8.280 nan 0.000 0.521 199 V N 1.600 121.505 119.914 -0.014 0.000 2.392 199 V HA -0.313 3.811 4.120 0.006 0.000 0.249 199 V C 1.160 177.195 176.094 -0.099 0.000 1.059 199 V CA 2.191 64.461 62.300 -0.050 0.000 1.051 199 V CB -0.688 31.155 31.823 0.034 0.000 0.658 199 V HN 0.472 nan 8.190 nan 0.000 0.455 200 N N -0.041 118.615 118.700 -0.073 0.000 2.370 200 N HA 0.155 4.898 4.740 0.006 0.000 0.198 200 N C -0.166 175.306 175.510 -0.063 0.000 1.156 200 N CA 0.127 53.143 53.050 -0.056 0.000 0.839 200 N CB 0.361 38.831 38.487 -0.029 0.000 0.989 200 N HN 0.292 nan 8.380 nan 0.000 0.468 201 L N 2.308 123.467 121.223 -0.106 0.000 2.307 201 L HA 0.463 4.807 4.340 0.006 0.000 0.284 201 L C -2.120 174.683 176.870 -0.111 0.000 1.023 201 L CA -2.255 52.536 54.840 -0.082 0.000 0.810 201 L CB 1.563 43.583 42.059 -0.065 0.000 1.231 201 L HN -0.065 nan 8.230 nan 0.000 0.423 202 P HA 0.194 nan 4.420 nan 0.000 0.275 202 P C 1.067 178.337 177.300 -0.049 0.000 1.228 202 P CA -0.211 62.849 63.100 -0.066 0.000 0.786 202 P CB 1.186 32.856 31.700 -0.051 0.000 0.927 203 I N 0.295 120.837 120.570 -0.046 0.000 2.163 203 I HA -0.175 3.999 4.170 0.006 0.000 0.243 203 I C 1.242 177.403 176.117 0.072 0.000 1.085 203 I CA 1.546 62.850 61.300 0.006 0.000 1.347 203 I CB -0.365 37.654 38.000 0.032 0.000 1.044 203 I HN 0.402 nan 8.210 nan 0.000 0.408 204 N N -0.220 118.497 118.700 0.030 0.000 2.545 204 N HA 0.263 5.007 4.740 0.006 0.000 0.289 204 N C 0.625 176.143 175.510 0.015 0.000 1.279 204 N CA -0.014 53.063 53.050 0.045 0.000 0.824 204 N CB 1.310 39.723 38.487 -0.124 0.000 1.395 204 N HN 0.004 nan 8.380 nan 0.000 0.526 205 G N -0.256 108.605 108.800 0.101 0.000 2.777 205 G HA2 -0.136 3.828 3.960 0.006 0.000 0.211 205 G HA3 -0.136 3.828 3.960 0.006 0.000 0.211 205 G C 0.718 175.616 174.900 -0.005 0.000 1.149 205 G CA 0.099 45.217 45.100 0.030 0.000 0.785 205 G HN 0.629 nan 8.290 nan 0.000 0.536 206 N N -0.125 118.540 118.700 -0.058 0.000 2.251 206 N HA 0.198 4.942 4.740 0.006 0.000 0.217 206 N C 1.410 176.811 175.510 -0.182 0.000 1.124 206 N CA 0.247 53.227 53.050 -0.116 0.000 0.843 206 N CB 0.025 38.424 38.487 -0.146 0.000 1.024 206 N HN 0.298 nan 8.380 nan 0.000 0.501 207 G N 0.125 108.823 108.800 -0.171 0.000 2.184 207 G HA2 -0.325 3.639 3.960 0.006 0.000 0.264 207 G HA3 -0.325 3.639 3.960 0.006 0.000 0.264 207 G C -0.237 174.515 174.900 -0.247 0.000 0.975 207 G CA 0.505 45.501 45.100 -0.173 0.000 0.642 207 G HN 0.508 nan 8.290 nan 0.000 0.536 208 K N 0.294 120.483 120.400 -0.352 0.000 2.118 208 K HA 0.669 4.993 4.320 0.006 0.000 0.254 208 K C 0.467 176.861 176.600 -0.342 0.000 0.961 208 K CA -0.273 55.711 56.287 -0.506 0.000 0.876 208 K CB 1.228 33.233 32.500 -0.825 0.000 1.077 208 K HN 0.658 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.653 119.800 -0.245 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 209 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481