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 2b6m_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC AHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.506 177.584 -0.131 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 2 Q N -2.188 117.509 119.800 -0.172 0.000 2.305 2 Q HA 0.125 4.466 4.340 0.000 0.000 0.176 2 Q C -0.316 175.578 176.000 -0.177 0.000 0.708 2 Q CA 0.052 55.714 55.803 -0.236 0.000 0.888 2 Q CB 0.137 28.624 28.738 -0.419 0.000 1.240 2 Q HN 0.486 nan 8.270 nan 0.000 0.392 3 Y N 3.005 123.260 120.300 -0.076 0.000 2.532 3 Y HA 0.408 4.959 4.550 0.000 0.000 0.337 3 Y C 0.599 176.572 175.900 0.121 0.000 1.274 3 Y CA 0.460 58.565 58.100 0.008 0.000 1.817 3 Y CB -0.026 38.290 38.460 -0.240 0.000 1.769 3 Y HN 0.341 nan 8.280 nan 0.000 0.447 4 E N 1.827 122.148 120.200 0.201 0.000 2.134 4 E HA 0.150 4.500 4.350 0.000 0.000 0.278 4 E C -0.782 175.752 176.600 -0.110 0.000 0.959 4 E CA -1.092 55.355 56.400 0.079 0.000 0.783 4 E CB 0.778 30.487 29.700 0.016 0.000 1.095 4 E HN 0.585 nan 8.360 nan 0.000 0.399 5 D N 1.673 121.931 120.400 -0.236 0.000 2.455 5 D HA 0.289 4.929 4.640 0.000 0.000 0.265 5 D C 1.226 177.293 176.300 -0.388 0.000 1.284 5 D CA 2.204 55.806 54.000 -0.664 0.000 0.944 5 D CB -0.372 40.251 40.800 -0.295 0.000 1.121 5 D HN 0.829 nan 8.370 nan 0.000 0.525 6 G N 1.709 110.253 108.800 -0.426 0.000 2.367 6 G HA2 -0.118 3.842 3.960 0.000 0.000 0.181 6 G HA3 -0.118 3.842 3.960 0.000 0.000 0.181 6 G C 0.873 175.697 174.900 -0.126 0.000 1.000 6 G CA 0.513 45.494 45.100 -0.197 0.000 0.693 6 G HN 0.834 nan 8.290 nan 0.000 0.480 7 K N -0.018 120.305 120.400 -0.129 0.000 3.216 7 K HA 0.536 4.856 4.320 0.000 0.000 0.207 7 K C 1.963 178.580 176.600 0.027 0.000 1.115 7 K CA 1.479 57.751 56.287 -0.026 0.000 1.370 7 K CB -0.984 31.520 32.500 0.007 0.000 1.892 7 K HN 0.217 nan 8.250 nan 0.000 0.473 8 Q N -0.373 119.504 119.800 0.129 0.000 2.291 8 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 8 Q C 0.508 176.642 176.000 0.223 0.000 0.976 8 Q CA 1.768 57.693 55.803 0.202 0.000 0.875 8 Q CB -0.347 28.592 28.738 0.336 0.000 0.927 8 Q HN 0.788 nan 8.270 nan 0.000 0.450 9 Y N -3.756 116.546 120.300 0.003 0.000 3.036 9 Y HA 0.743 5.293 4.550 0.001 0.000 0.302 9 Y C -0.493 175.416 175.900 0.014 0.000 1.671 9 Y CA -0.939 57.146 58.100 -0.025 0.000 1.082 9 Y CB 0.496 38.921 38.460 -0.058 0.000 1.632 9 Y HN -0.154 nan 8.280 nan 0.000 0.454 10 T N -2.198 112.338 114.554 -0.029 0.000 2.739 10 T HA 0.695 5.045 4.350 0.000 0.000 0.303 10 T C -1.158 173.673 174.700 0.219 0.000 1.389 10 T CA -0.554 61.503 62.100 -0.072 0.000 1.001 10 T CB 1.352 70.216 68.868 -0.006 0.000 1.436 10 T HN 0.886 nan 8.240 nan 0.000 0.500 11 T N 1.364 116.021 114.554 0.171 0.000 2.926 11 T HA 0.675 5.025 4.350 0.000 0.000 0.289 11 T C -0.792 173.987 174.700 0.132 0.000 1.054 11 T CA -0.964 61.281 62.100 0.240 0.000 1.015 11 T CB 1.115 70.135 68.868 0.253 0.000 1.167 11 T HN 0.564 nan 8.240 nan 0.000 0.526 12 L N 2.066 123.343 121.223 0.089 0.000 2.289 12 L HA 0.377 4.718 4.340 0.000 0.000 0.285 12 L C 1.445 178.338 176.870 0.037 0.000 1.049 12 L CA 0.045 54.925 54.840 0.067 0.000 0.804 12 L CB 1.107 43.199 42.059 0.054 0.000 1.195 12 L HN 0.866 nan 8.230 nan 0.000 0.428 13 E N 1.950 122.172 120.200 0.036 0.000 2.204 13 E HA -0.111 4.239 4.350 0.000 0.000 0.194 13 E C -0.163 176.445 176.600 0.013 0.000 0.989 13 E CA 1.107 57.522 56.400 0.025 0.000 0.824 13 E CB 0.241 29.954 29.700 0.022 0.000 0.756 13 E HN 0.402 nan 8.360 nan 0.000 0.477 14 K N 1.552 121.958 120.400 0.009 0.000 2.753 14 K HA 0.221 4.541 4.320 0.000 0.000 0.185 14 K C -2.624 173.969 176.600 -0.011 0.000 1.071 14 K CA -1.516 54.770 56.287 -0.001 0.000 0.999 14 K CB 1.450 33.949 32.500 -0.001 0.000 1.244 14 K HN -0.039 nan 8.250 nan 0.000 0.594 15 P HA -0.070 nan 4.420 nan 0.000 0.265 15 P C -0.098 177.181 177.300 -0.036 0.000 1.187 15 P CA -0.132 62.939 63.100 -0.048 0.000 0.766 15 P CB 0.803 32.451 31.700 -0.087 0.000 0.820 16 V N 2.856 122.749 119.914 -0.035 0.000 2.432 16 V HA 0.375 4.495 4.120 0.000 0.000 0.275 16 V C 0.933 177.012 176.094 -0.025 0.000 1.043 16 V CA -0.474 61.810 62.300 -0.026 0.000 0.925 16 V CB 0.737 32.545 31.823 -0.024 0.000 0.985 16 V HN 0.774 nan 8.190 nan 0.000 0.466 17 A N 3.805 126.615 122.820 -0.017 0.000 2.322 17 A HA 0.646 4.966 4.320 0.000 0.000 0.269 17 A C 1.154 178.735 177.584 -0.005 0.000 1.094 17 A CA 0.247 52.276 52.037 -0.014 0.000 0.807 17 A CB 0.185 19.179 19.000 -0.010 0.000 1.047 17 A HN 2.125 nan 8.150 nan 0.000 0.487 18 G N -0.372 108.425 108.800 -0.005 0.000 2.367 18 G HA2 0.271 4.231 3.960 0.000 0.000 0.295 18 G HA3 0.271 4.231 3.960 0.000 0.000 0.295 18 G C 0.198 175.103 174.900 0.008 0.000 1.019 18 G CA 0.604 45.707 45.100 0.004 0.000 1.224 18 G HN 2.085 nan 8.290 nan 0.000 0.510 19 A N 1.123 123.940 122.820 -0.005 0.000 2.355 19 A HA 0.941 5.261 4.320 0.000 0.000 0.324 19 A C -1.639 175.927 177.584 -0.029 0.000 1.117 19 A CA -1.597 50.433 52.037 -0.013 0.000 0.785 19 A CB 1.360 20.349 19.000 -0.018 0.000 1.254 19 A HN 0.274 nan 8.150 nan 0.000 0.453 20 P HA 0.050 nan 4.420 nan 0.000 0.266 20 P C 0.579 177.851 177.300 -0.046 0.000 1.193 20 P CA 0.092 63.148 63.100 -0.073 0.000 0.770 20 P CB 0.457 32.055 31.700 -0.169 0.000 0.836 21 Q N 0.177 119.959 119.800 -0.030 0.000 2.077 21 Q HA -0.093 4.248 4.340 0.000 0.000 0.206 21 Q C 0.015 176.010 176.000 -0.009 0.000 0.989 21 Q CA 1.113 56.906 55.803 -0.017 0.000 0.853 21 Q CB -0.151 28.578 28.738 -0.014 0.000 0.907 21 Q HN 0.225 nan 8.270 nan 0.000 0.418 22 V N 1.324 121.229 119.914 -0.016 0.000 2.419 22 V HA 0.287 4.407 4.120 0.000 0.000 0.287 22 V C -0.984 175.088 176.094 -0.038 0.000 1.017 22 V CA -0.383 61.919 62.300 0.003 0.000 0.844 22 V CB 1.779 33.612 31.823 0.017 0.000 1.011 22 V HN 0.208 nan 8.190 nan 0.000 0.429 23 L N 4.491 125.690 121.223 -0.041 0.000 2.305 23 L HA 0.634 4.974 4.340 0.000 0.000 0.284 23 L C -0.058 176.744 176.870 -0.112 0.000 1.013 23 L CA -0.182 54.535 54.840 -0.205 0.000 0.819 23 L CB 1.716 43.566 42.059 -0.349 0.000 1.227 23 L HN 0.729 nan 8.230 nan 0.000 0.417 24 E N 3.869 123.978 120.200 -0.153 0.000 2.204 24 E HA 0.376 4.726 4.350 0.000 0.000 0.276 24 E C -1.716 174.796 176.600 -0.146 0.000 0.974 24 E CA -0.640 55.752 56.400 -0.013 0.000 0.815 24 E CB 1.484 31.238 29.700 0.091 0.000 1.119 24 E HN 0.384 nan 8.360 nan 0.000 0.393 25 F N 4.422 124.470 119.950 0.163 0.000 2.469 25 F HA 0.493 5.020 4.527 0.001 0.000 0.332 25 F C -0.293 175.545 175.800 0.063 0.000 1.103 25 F CA -0.532 57.532 58.000 0.106 0.000 0.979 25 F CB 1.111 40.171 39.000 0.099 0.000 1.137 25 F HN 0.412 nan 8.300 nan 0.000 0.463 26 F N 0.303 120.255 119.950 0.003 0.000 2.741 26 F HA 0.746 5.273 4.527 0.000 0.000 0.313 26 F C -1.320 174.300 175.800 -0.300 0.000 1.153 26 F CA -1.205 56.702 58.000 -0.155 0.000 0.931 26 F CB 1.676 40.554 39.000 -0.204 0.000 1.335 26 F HN 0.290 nan 8.300 nan 0.000 0.460 27 S N 1.375 116.828 115.700 -0.410 0.000 2.668 27 S HA 0.444 4.914 4.470 0.000 0.000 0.277 27 S C -0.107 174.456 174.600 -0.063 0.000 1.170 27 S CA -0.592 57.267 58.200 -0.567 0.000 0.994 27 S CB 0.351 63.347 63.200 -0.340 0.000 1.051 27 S HN 0.644 nan 8.310 nan 0.000 0.484 28 F N 2.987 122.963 119.950 0.044 0.000 2.236 28 F HA -0.006 4.522 4.527 0.000 0.000 0.302 28 F C 1.272 177.080 175.800 0.013 0.000 1.073 28 F CA 1.244 59.211 58.000 -0.055 0.000 1.336 28 F CB -0.348 38.405 39.000 -0.412 0.000 1.040 28 F HN 0.630 nan 8.300 nan 0.000 0.507 29 F N -1.352 118.763 119.950 0.275 0.000 2.811 29 F HA 0.119 4.646 4.527 0.000 0.000 0.301 29 F C 1.168 176.834 175.800 -0.224 0.000 1.151 29 F CA -0.664 57.357 58.000 0.035 0.000 1.412 29 F CB -0.726 38.285 39.000 0.017 0.000 1.113 29 F HN -0.135 nan 8.300 nan 0.000 0.579 30 C N 0.895 120.234 119.300 0.065 0.000 2.264 30 C HA 0.737 5.197 4.460 0.000 0.000 0.322 30 C C 1.698 176.762 174.990 0.124 0.000 1.210 30 C CA -0.668 58.342 59.018 -0.013 0.000 1.539 30 C CB -0.660 27.051 27.740 -0.049 0.000 2.167 30 C HN 0.460 nan 8.230 nan 0.000 0.463 31 A N 2.908 125.779 122.820 0.085 0.000 2.186 31 A HA -0.051 4.270 4.320 0.000 0.000 0.219 31 A C 1.932 179.585 177.584 0.115 0.000 1.159 31 A CA 2.524 54.616 52.037 0.092 0.000 0.680 31 A CB -0.954 18.058 19.000 0.019 0.000 0.787 31 A HN 1.468 nan 8.150 nan 0.000 0.467 32 H N -2.471 116.653 119.070 0.090 0.000 2.465 32 H HA 0.488 5.044 4.556 0.000 0.000 0.289 32 H C 2.224 177.617 175.328 0.108 0.000 1.022 32 H CA 1.213 57.314 56.048 0.088 0.000 1.340 32 H CB -0.447 nan 29.762 nan 0.000 1.437 32 H HN 0.693 nan 8.280 nan 0.000 0.539 33 A N -0.607 122.284 122.820 0.118 0.000 2.167 33 A HA 0.082 4.402 4.320 0.000 0.000 0.214 33 A C 2.030 179.625 177.584 0.018 0.000 1.151 33 A CA 1.187 53.307 52.037 0.138 0.000 0.735 33 A CB -0.816 18.328 19.000 0.241 0.000 0.802 33 A HN 0.827 nan 8.150 nan 0.000 0.467 34 Y N 0.154 120.319 120.300 -0.224 0.000 2.395 34 Y HA -0.111 4.439 4.550 0.000 0.000 0.293 34 Y C 2.283 177.894 175.900 -0.482 0.000 1.123 34 Y CA 1.616 59.286 58.100 -0.717 0.000 1.227 34 Y CB 0.107 38.301 38.460 -0.445 0.000 1.012 34 Y HN 0.313 nan 8.280 nan 0.000 0.552 35 Q N -0.352 119.332 119.800 -0.193 0.000 2.033 35 Q HA -0.164 4.177 4.340 0.000 0.000 0.196 35 Q C 2.135 177.977 176.000 -0.263 0.000 0.970 35 Q CA 1.285 56.969 55.803 -0.198 0.000 0.828 35 Q CB -1.217 27.509 28.738 -0.020 0.000 0.895 35 Q HN 0.570 nan 8.270 nan 0.000 0.440 36 F N 2.042 121.840 119.950 -0.253 0.000 2.304 36 F HA -0.250 4.277 4.527 0.000 0.000 0.301 36 F C 1.578 177.191 175.800 -0.312 0.000 1.052 36 F CA 1.447 59.315 58.000 -0.219 0.000 1.389 36 F CB 0.390 39.315 39.000 -0.124 0.000 1.081 36 F HN 0.173 nan 8.300 nan 0.000 0.538 37 E N -2.246 117.750 120.200 -0.341 0.000 2.500 37 E HA 0.021 4.372 4.350 0.000 0.000 0.217 37 E C 1.298 177.447 176.600 -0.752 0.000 0.848 37 E CA 0.194 56.349 56.400 -0.408 0.000 1.217 37 E CB 0.108 29.661 29.700 -0.245 0.000 1.217 37 E HN 0.246 nan 8.360 nan 0.000 0.573 38 E N 0.322 119.979 120.200 -0.906 0.000 2.447 38 E HA 0.081 4.431 4.350 0.000 0.000 0.204 38 E C 1.574 177.724 176.600 -0.750 0.000 0.977 38 E CA 0.257 56.100 56.400 -0.930 0.000 0.950 38 E CB 1.055 30.073 29.700 -1.136 0.000 0.975 38 E HN -0.030 nan 8.360 nan 0.000 0.496 39 V N -0.618 118.927 119.914 -0.615 0.000 3.371 39 V HA 0.063 4.184 4.120 0.000 0.000 0.246 39 V C 1.029 176.988 176.094 -0.225 0.000 1.303 39 V CA 0.355 62.484 62.300 -0.284 0.000 1.156 39 V CB 0.372 32.105 31.823 -0.150 0.000 0.929 39 V HN 0.090 nan 8.190 nan 0.000 0.459 40 L N -1.033 119.987 121.223 -0.338 0.000 2.556 40 L HA 0.366 4.706 4.340 0.000 0.000 0.226 40 L C 1.210 177.936 176.870 -0.240 0.000 1.089 40 L CA 0.583 55.275 54.840 -0.247 0.000 0.864 40 L CB -0.738 41.136 42.059 -0.308 0.000 1.067 40 L HN 0.352 nan 8.230 nan 0.000 0.477 41 H N -0.633 118.285 119.070 -0.253 0.000 2.740 41 H HA -0.204 4.352 4.556 0.000 0.000 0.306 41 H C 1.610 176.779 175.328 -0.265 0.000 1.096 41 H CA 0.759 56.678 56.048 -0.215 0.000 1.155 41 H CB -0.897 28.774 29.762 -0.151 0.000 1.367 41 H HN 0.184 nan 8.280 nan 0.000 0.387 42 I N 0.137 120.466 120.570 -0.402 0.000 2.315 42 I HA -0.258 3.913 4.170 0.000 0.000 0.251 42 I C 2.298 178.230 176.117 -0.308 0.000 1.125 42 I CA 1.736 62.690 61.300 -0.577 0.000 1.392 42 I CB -1.008 36.186 38.000 -1.343 0.000 1.065 42 I HN 0.250 nan 8.210 nan 0.000 0.424 43 S N 0.669 116.273 115.700 -0.161 0.000 2.368 43 S HA -0.145 4.325 4.470 0.000 0.000 0.224 43 S C 1.547 176.141 174.600 -0.009 0.000 1.029 43 S CA 1.207 59.401 58.200 -0.010 0.000 0.988 43 S CB -0.299 62.921 63.200 0.033 0.000 0.838 43 S HN 0.468 nan 8.310 nan 0.000 0.462 44 D N 1.821 122.216 120.400 -0.009 0.000 2.106 44 D HA 0.004 4.644 4.640 0.000 0.000 0.203 44 D C 1.695 177.978 176.300 -0.029 0.000 0.977 44 D CA 0.686 54.684 54.000 -0.004 0.000 0.844 44 D CB -0.677 40.127 40.800 0.006 0.000 1.002 44 D HN 0.249 nan 8.370 nan 0.000 0.461 45 N N 0.782 119.452 118.700 -0.051 0.000 2.334 45 N HA -0.108 4.632 4.740 0.000 0.000 0.187 45 N C 1.779 177.259 175.510 -0.050 0.000 1.016 45 N CA 0.459 53.472 53.050 -0.061 0.000 0.879 45 N CB 0.261 38.693 38.487 -0.091 0.000 0.965 45 N HN 0.071 nan 8.380 nan 0.000 0.438 46 V N 1.411 121.297 119.914 -0.047 0.000 2.685 46 V HA -0.080 4.040 4.120 0.000 0.000 0.244 46 V C 2.670 178.768 176.094 0.008 0.000 1.054 46 V CA 1.748 64.046 62.300 -0.004 0.000 1.076 46 V CB -0.244 31.596 31.823 0.028 0.000 0.725 46 V HN 0.340 nan 8.190 nan 0.000 0.467 47 K N 0.648 121.050 120.400 0.003 0.000 2.152 47 K HA -0.240 4.080 4.320 0.000 0.000 0.206 47 K C 1.989 178.589 176.600 0.001 0.000 1.048 47 K CA 1.890 58.182 56.287 0.008 0.000 0.933 47 K CB -0.553 31.952 32.500 0.009 0.000 0.721 47 K HN 0.573 nan 8.250 nan 0.000 0.447 48 K N 0.028 120.424 120.400 -0.007 0.000 1.963 48 K HA -0.099 4.221 4.320 0.000 0.000 0.216 48 K C 2.367 178.964 176.600 -0.004 0.000 1.045 48 K CA 1.642 57.923 56.287 -0.009 0.000 0.954 48 K CB -0.149 32.340 32.500 -0.018 0.000 0.732 48 K HN 0.157 nan 8.250 nan 0.000 0.442 49 K N 1.154 121.553 120.400 -0.002 0.000 2.519 49 K HA 0.014 4.334 4.320 0.000 0.000 0.196 49 K C 0.441 177.043 176.600 0.004 0.000 1.041 49 K CA 0.332 56.621 56.287 0.003 0.000 0.954 49 K CB -0.373 32.133 32.500 0.009 0.000 0.774 49 K HN 0.091 nan 8.250 nan 0.000 0.480 50 L N 1.852 123.077 121.223 0.004 0.000 2.485 50 L HA 0.025 4.365 4.340 0.000 0.000 0.275 50 L C -1.789 175.080 176.870 -0.001 0.000 1.207 50 L CA -1.638 53.203 54.840 0.002 0.000 0.855 50 L CB 0.168 42.231 42.059 0.006 0.000 1.114 50 L HN -0.005 nan 8.230 nan 0.000 0.485 51 P HA -0.008 nan 4.420 nan 0.000 0.272 51 P C -0.507 176.792 177.300 -0.003 0.000 1.243 51 P CA -0.065 63.032 63.100 -0.005 0.000 0.803 51 P CB 0.359 32.053 31.700 -0.011 0.000 0.974 52 E N 0.329 120.527 120.200 -0.002 0.000 1.944 52 E HA 0.434 4.784 4.350 0.000 0.000 0.272 52 E C 0.949 177.548 176.600 -0.002 0.000 1.195 52 E CA -0.067 56.332 56.400 -0.001 0.000 0.926 52 E CB -1.246 28.454 29.700 -0.001 0.000 1.051 52 E HN 0.846 nan 8.360 nan 0.000 0.404 53 G N 0.726 109.526 108.800 -0.001 0.000 2.145 53 G HA2 -0.112 3.848 3.960 0.000 0.000 0.145 53 G HA3 -0.112 3.848 3.960 0.000 0.000 0.145 53 G C 0.120 175.019 174.900 -0.001 0.000 1.017 53 G CA -0.141 44.959 45.100 -0.001 0.000 0.682 53 G HN 1.165 nan 8.290 nan 0.000 0.504 54 V N 1.000 120.914 119.914 -0.001 0.000 2.277 54 V HA 0.699 4.819 4.120 0.000 0.000 0.269 54 V C 0.867 176.962 176.094 0.002 0.000 1.036 54 V CA -0.118 62.181 62.300 -0.002 0.000 0.821 54 V CB 0.644 32.464 31.823 -0.005 0.000 1.052 54 V HN 0.765 nan 8.190 nan 0.000 0.462 55 K N 4.858 125.259 120.400 0.002 0.000 2.412 55 K HA 0.424 4.745 4.320 0.000 0.000 0.284 55 K C -0.090 176.513 176.600 0.004 0.000 1.046 55 K CA -0.087 56.203 56.287 0.006 0.000 0.999 55 K CB 0.373 32.877 32.500 0.006 0.000 0.941 55 K HN 0.817 nan 8.250 nan 0.000 0.474 56 M N 4.007 123.616 119.600 0.015 0.000 2.206 56 M HA 0.178 4.658 4.480 0.000 0.000 0.353 56 M C -0.628 175.687 176.300 0.024 0.000 1.242 56 M CA -0.238 55.073 55.300 0.020 0.000 1.179 56 M CB 0.145 32.769 32.600 0.040 0.000 1.374 56 M HN 0.689 nan 8.290 nan 0.000 0.427 57 T N 4.467 119.006 114.554 -0.024 0.000 2.913 57 T HA 0.332 4.682 4.350 0.000 0.000 0.297 57 T C -0.443 174.233 174.700 -0.040 0.000 1.029 57 T CA -0.296 61.780 62.100 -0.040 0.000 1.104 57 T CB 0.737 69.491 68.868 -0.190 0.000 0.964 57 T HN 0.571 nan 8.240 nan 0.000 0.532 58 K N 1.928 122.431 120.400 0.172 0.000 2.463 58 K HA 0.418 4.738 4.320 0.000 0.000 0.255 58 K C -1.454 175.571 176.600 0.708 0.000 0.942 58 K CA -0.805 55.683 56.287 0.334 0.000 0.814 58 K CB 1.491 34.273 32.500 0.470 0.000 1.122 58 K HN 0.439 nan 8.250 nan 0.000 0.425 59 Y N 1.491 121.875 120.300 0.141 0.000 2.377 59 Y HA 0.235 4.785 4.550 0.000 0.000 0.339 59 Y C 0.390 176.190 175.900 -0.166 0.000 1.011 59 Y CA -1.197 56.959 58.100 0.093 0.000 1.093 59 Y CB 1.119 39.488 38.460 -0.152 0.000 1.201 59 Y HN 0.520 nan 8.280 nan 0.000 0.455 60 H N 2.929 121.836 119.070 -0.272 0.000 2.472 60 H HA 0.604 5.160 4.556 0.000 0.000 0.335 60 H C -1.114 174.050 175.328 -0.274 0.000 1.136 60 H CA -0.451 55.095 56.048 -0.837 0.000 1.264 60 H CB 1.866 31.114 29.762 -0.857 0.000 1.486 60 H HN 0.537 nan 8.280 nan 0.000 0.517 61 V N 3.346 122.746 119.914 -0.856 0.000 2.735 61 V HA 0.331 4.452 4.120 0.000 0.000 0.310 61 V C -0.182 175.693 176.094 -0.365 0.000 1.061 61 V CA -1.188 60.896 62.300 -0.360 0.000 0.913 61 V CB 1.803 33.509 31.823 -0.195 0.000 1.005 61 V HN 0.778 nan 8.190 nan 0.000 0.428 62 N N 3.231 121.912 118.700 -0.032 0.000 2.497 62 N HA 0.174 4.914 4.740 0.000 0.000 0.268 62 N C 0.136 175.777 175.510 0.218 0.000 1.171 62 N CA 0.004 53.148 53.050 0.157 0.000 0.948 62 N CB 0.731 39.307 38.487 0.149 0.000 1.069 62 N HN 0.912 nan 8.380 nan 0.000 0.460 63 F N 3.614 123.680 119.950 0.194 0.000 2.000 63 F HA -0.162 4.365 4.527 0.000 0.000 0.294 63 F C 1.945 177.757 175.800 0.020 0.000 1.312 63 F CA 0.566 58.643 58.000 0.129 0.000 1.152 63 F CB 0.083 39.209 39.000 0.210 0.000 0.959 63 F HN 0.408 nan 8.300 nan 0.000 0.500 64 M N 0.100 119.372 119.600 -0.547 0.000 2.077 64 M HA 0.002 4.482 4.480 0.000 0.000 0.261 64 M C 1.612 177.768 176.300 -0.239 0.000 1.070 64 M CA 1.997 56.920 55.300 -0.628 0.000 1.125 64 M CB -0.921 31.188 32.600 -0.818 0.000 1.339 64 M HN 0.765 nan 8.290 nan 0.000 0.409 65 G N -0.804 107.914 108.800 -0.137 0.000 2.321 65 G HA2 -0.066 3.894 3.960 0.000 0.000 0.174 65 G HA3 -0.066 3.894 3.960 0.000 0.000 0.174 65 G C 0.363 175.241 174.900 -0.037 0.000 1.008 65 G CA -0.271 44.800 45.100 -0.049 0.000 0.739 65 G HN 0.693 nan 8.290 nan 0.000 0.502 66 G N -0.096 108.662 108.800 -0.069 0.000 2.684 66 G HA2 0.396 4.357 3.960 0.000 0.000 0.255 66 G HA3 0.396 4.357 3.960 0.000 0.000 0.255 66 G C 0.706 175.628 174.900 0.036 0.000 1.219 66 G CA 0.497 45.574 45.100 -0.038 0.000 0.901 66 G HN 0.027 nan 8.290 nan 0.000 0.548 67 D N -0.523 119.906 120.400 0.048 0.000 2.178 67 D HA -0.120 4.520 4.640 0.000 0.000 0.201 67 D C 2.433 178.821 176.300 0.146 0.000 0.980 67 D CA 0.354 54.406 54.000 0.086 0.000 0.842 67 D CB 0.091 40.934 40.800 0.070 0.000 0.948 67 D HN 0.202 nan 8.370 nan 0.000 0.472 68 L N 0.827 122.150 121.223 0.167 0.000 2.046 68 L HA -0.123 4.218 4.340 0.000 0.000 0.208 68 L C 2.413 179.525 176.870 0.404 0.000 1.077 68 L CA 1.654 56.658 54.840 0.273 0.000 0.747 68 L CB -0.619 41.633 42.059 0.321 0.000 0.896 68 L HN 0.066 nan 8.230 nan 0.000 0.432 69 G N -0.540 108.543 108.800 0.472 0.000 2.418 69 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 69 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 69 G C 1.667 176.788 174.900 0.369 0.000 1.158 69 G CA 0.830 46.303 45.100 0.621 0.000 0.771 69 G HN 0.319 nan 8.290 nan 0.000 0.545 70 K N 0.233 120.777 120.400 0.240 0.000 2.148 70 K HA -0.093 4.227 4.320 0.000 0.000 0.204 70 K C 1.812 178.499 176.600 0.145 0.000 1.050 70 K CA 1.419 57.800 56.287 0.157 0.000 0.942 70 K CB -0.056 32.505 32.500 0.103 0.000 0.724 70 K HN 0.132 nan 8.250 nan 0.000 0.446 71 D N 0.830 121.359 120.400 0.215 0.000 2.123 71 D HA -0.119 4.522 4.640 0.000 0.000 0.200 71 D C 1.967 178.428 176.300 0.267 0.000 0.976 71 D CA 0.900 55.092 54.000 0.320 0.000 0.831 71 D CB -0.029 40.998 40.800 0.378 0.000 0.974 71 D HN 0.227 nan 8.370 nan 0.000 0.469 72 L N 0.759 122.084 121.223 0.171 0.000 2.201 72 L HA -0.120 4.220 4.340 0.000 0.000 0.212 72 L C 2.417 179.246 176.870 -0.069 0.000 1.105 72 L CA 0.926 55.772 54.840 0.009 0.000 0.775 72 L CB -0.357 41.596 42.059 -0.177 0.000 0.913 72 L HN 0.013 nan 8.230 nan 0.000 0.440 73 T N -1.335 113.239 114.554 0.033 0.000 2.777 73 T HA -0.260 4.091 4.350 0.000 0.000 0.266 73 T C 1.800 176.562 174.700 0.103 0.000 1.040 73 T CA 1.401 63.596 62.100 0.157 0.000 1.141 73 T CB -0.080 68.923 68.868 0.225 0.000 0.868 73 T HN 0.343 nan 8.240 nan 0.000 0.444 74 Q N 0.764 120.544 119.800 -0.034 0.000 2.079 74 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 74 Q C 2.408 178.289 176.000 -0.198 0.000 0.974 74 Q CA 1.321 56.956 55.803 -0.279 0.000 0.840 74 Q CB -0.314 28.031 28.738 -0.656 0.000 0.898 74 Q HN 0.504 nan 8.270 nan 0.000 0.430 75 A N 0.547 123.418 122.820 0.084 0.000 2.019 75 A HA -0.183 4.137 4.320 0.000 0.000 0.219 75 A C 1.817 179.618 177.584 0.362 0.000 1.164 75 A CA 1.071 53.287 52.037 0.299 0.000 0.644 75 A CB -1.199 18.053 19.000 0.420 0.000 0.805 75 A HN 0.822 nan 8.150 nan 0.000 0.449 76 W N 0.464 121.853 121.300 0.149 0.000 2.418 76 W HA -0.053 4.607 4.660 0.001 0.000 0.292 76 W C 2.144 178.764 176.519 0.168 0.000 1.213 76 W CA 1.188 58.675 57.345 0.236 0.000 1.283 76 W CB -0.059 29.529 29.460 0.213 0.000 1.119 76 W HN 0.409 nan 8.180 nan 0.000 0.542 77 A N 0.244 123.104 122.820 0.068 0.000 2.019 77 A HA -0.128 4.192 4.320 0.000 0.000 0.219 77 A C 1.962 179.473 177.584 -0.122 0.000 1.164 77 A CA 1.688 53.666 52.037 -0.097 0.000 0.644 77 A CB -0.925 18.008 19.000 -0.112 0.000 0.805 77 A HN 0.144 nan 8.150 nan 0.000 0.449 78 V N -0.504 119.367 119.914 -0.072 0.000 2.453 78 V HA -0.178 3.942 4.120 0.000 0.000 0.247 78 V C 2.985 179.127 176.094 0.080 0.000 1.048 78 V CA 1.699 63.977 62.300 -0.037 0.000 1.049 78 V CB -0.840 30.934 31.823 -0.083 0.000 0.672 78 V HN 0.613 nan 8.190 nan 0.000 0.457 79 A N -0.252 122.642 122.820 0.123 0.000 1.855 79 A HA -0.206 4.114 4.320 0.000 0.000 0.215 79 A C 2.184 179.666 177.584 -0.169 0.000 1.191 79 A CA 2.011 54.081 52.037 0.056 0.000 0.613 79 A CB -0.476 18.453 19.000 -0.118 0.000 0.829 79 A HN 0.476 nan 8.150 nan 0.000 0.442 80 M N -0.326 119.060 119.600 -0.356 0.000 2.446 80 M HA -0.118 4.362 4.480 0.000 0.000 0.263 80 M C 2.306 178.541 176.300 -0.108 0.000 1.066 80 M CA 1.068 56.218 55.300 -0.251 0.000 1.087 80 M CB -0.444 32.010 32.600 -0.243 0.000 1.406 80 M HN 0.524 nan 8.290 nan 0.000 0.459 81 A N 0.766 123.537 122.820 -0.080 0.000 1.843 81 A HA 0.013 4.333 4.320 0.000 0.000 0.213 81 A C 1.854 179.437 177.584 -0.002 0.000 1.202 81 A CA 0.885 52.901 52.037 -0.035 0.000 0.607 81 A CB -0.588 18.389 19.000 -0.038 0.000 0.847 81 A HN 0.462 nan 8.150 nan 0.000 0.445 82 L N -0.016 121.227 121.223 0.033 0.000 2.645 82 L HA 0.170 4.510 4.340 0.000 0.000 0.235 82 L C 1.477 178.366 176.870 0.032 0.000 1.150 82 L CA 0.341 55.217 54.840 0.060 0.000 0.911 82 L CB -0.896 41.244 42.059 0.135 0.000 1.077 82 L HN 0.592 nan 8.230 nan 0.000 0.438 83 G N 1.233 110.029 108.800 -0.006 0.000 2.361 83 G HA2 -0.287 3.674 3.960 0.000 0.000 0.294 83 G HA3 -0.287 3.674 3.960 0.000 0.000 0.294 83 G C 0.699 175.586 174.900 -0.022 0.000 1.004 83 G CA 0.640 45.726 45.100 -0.023 0.000 0.870 83 G HN 0.412 nan 8.290 nan 0.000 0.510 84 V N -3.254 116.646 119.914 -0.023 0.000 3.271 84 V HA 0.300 4.421 4.120 0.000 0.000 0.327 84 V C 1.805 177.850 176.094 -0.081 0.000 1.389 84 V CA 0.827 63.106 62.300 -0.035 0.000 1.156 84 V CB -0.089 31.726 31.823 -0.013 0.000 1.103 84 V HN 0.493 nan 8.190 nan 0.000 0.453 85 E N 1.326 121.455 120.200 -0.117 0.000 2.068 85 E HA -0.228 4.123 4.350 0.000 0.000 0.207 85 E C 0.313 176.934 176.600 0.036 0.000 1.032 85 E CA 1.786 58.105 56.400 -0.136 0.000 0.839 85 E CB -0.228 29.379 29.700 -0.155 0.000 0.758 85 E HN 0.613 nan 8.360 nan 0.000 0.457 86 D N 0.648 121.065 120.400 0.029 0.000 2.619 86 D HA 0.130 4.771 4.640 0.000 0.000 0.224 86 D C 0.465 176.773 176.300 0.014 0.000 1.133 86 D CA 0.364 54.393 54.000 0.049 0.000 1.017 86 D CB 0.589 41.414 40.800 0.042 0.000 1.077 86 D HN 0.177 nan 8.370 nan 0.000 0.503 87 K N -0.940 119.458 120.400 -0.002 0.000 2.469 87 K HA -0.049 4.271 4.320 0.000 0.000 0.143 87 K C 1.407 177.954 176.600 -0.087 0.000 2.062 87 K CA 0.160 56.420 56.287 -0.045 0.000 1.292 87 K CB 0.505 32.960 32.500 -0.074 0.000 2.267 87 K HN 0.088 nan 8.250 nan 0.000 0.535 88 V N -1.334 118.504 119.914 -0.125 0.000 3.565 88 V HA 0.104 4.224 4.120 0.000 0.000 0.260 88 V C 1.729 177.845 176.094 0.037 0.000 1.231 88 V CA 0.949 63.126 62.300 -0.204 0.000 1.100 88 V CB 0.149 31.611 31.823 -0.602 0.000 0.807 88 V HN 0.070 nan 8.190 nan 0.000 0.454 89 T N 2.227 116.896 114.554 0.191 0.000 2.544 89 T HA -0.229 4.121 4.350 0.000 0.000 0.264 89 T C 1.971 176.866 174.700 0.326 0.000 1.096 89 T CA 2.661 64.958 62.100 0.329 0.000 1.181 89 T CB -0.513 68.535 68.868 0.301 0.000 0.864 89 T HN 0.381 nan 8.240 nan 0.000 0.415 90 V N 3.265 123.330 119.914 0.253 0.000 2.252 90 V HA -0.160 3.960 4.120 0.000 0.000 0.249 90 V C -0.124 176.109 176.094 0.232 0.000 1.056 90 V CA 2.106 64.561 62.300 0.259 0.000 1.022 90 V CB -1.918 29.998 31.823 0.156 0.000 0.641 90 V HN 0.479 nan 8.190 nan 0.000 0.445 91 P HA -0.148 nan 4.420 nan 0.000 0.217 91 P C 1.973 179.299 177.300 0.044 0.000 1.150 91 P CA 1.522 64.661 63.100 0.066 0.000 0.832 91 P CB 0.003 31.701 31.700 -0.004 0.000 0.787 92 L N -2.006 119.210 121.223 -0.012 0.000 2.017 92 L HA -0.165 4.176 4.340 0.000 0.000 0.208 92 L C 2.794 179.590 176.870 -0.124 0.000 1.073 92 L CA 1.507 56.206 54.840 -0.236 0.000 0.745 92 L CB -0.957 40.795 42.059 -0.511 0.000 0.894 92 L HN -0.147 nan 8.230 nan 0.000 0.432 93 F N 0.370 120.435 119.950 0.192 0.000 2.102 93 F HA -0.200 4.327 4.527 0.000 0.000 0.298 93 F C 2.742 178.688 175.800 0.244 0.000 1.105 93 F CA 1.267 59.494 58.000 0.378 0.000 1.239 93 F CB -0.437 38.846 39.000 0.472 0.000 0.991 93 F HN 0.068 nan 8.300 nan 0.000 0.474 94 E N -0.188 120.249 120.200 0.394 0.000 2.077 94 E HA -0.168 4.183 4.350 0.000 0.000 0.193 94 E C 2.560 179.238 176.600 0.131 0.000 0.989 94 E CA 1.249 57.784 56.400 0.225 0.000 0.800 94 E CB -0.890 28.910 29.700 0.168 0.000 0.746 94 E HN 0.457 nan 8.360 nan 0.000 0.452 95 G N 0.953 109.808 108.800 0.092 0.000 2.421 95 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 95 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 95 G C 1.823 176.751 174.900 0.047 0.000 1.171 95 G CA 0.933 46.056 45.100 0.039 0.000 0.775 95 G HN 0.167 nan 8.290 nan 0.000 0.543 96 V N 1.327 121.267 119.914 0.043 0.000 2.453 96 V HA -0.151 3.969 4.120 0.000 0.000 0.247 96 V C 2.716 178.905 176.094 0.157 0.000 1.048 96 V CA 2.381 64.732 62.300 0.086 0.000 1.049 96 V CB -0.276 31.550 31.823 0.006 0.000 0.672 96 V HN 0.730 nan 8.190 nan 0.000 0.457 97 Q N -0.948 118.943 119.800 0.151 0.000 2.369 97 Q HA 0.130 4.470 4.340 0.000 0.000 0.254 97 Q C 1.990 177.994 176.000 0.007 0.000 0.858 97 Q CA 0.066 55.923 55.803 0.091 0.000 0.961 97 Q CB 0.175 28.958 28.738 0.076 0.000 1.119 97 Q HN 0.477 nan 8.270 nan 0.000 0.538 98 K N 1.715 122.115 120.400 -0.001 0.000 2.019 98 K HA -0.043 4.277 4.320 0.000 0.000 0.209 98 K C 2.232 178.840 176.600 0.014 0.000 1.032 98 K CA 1.793 58.066 56.287 -0.023 0.000 0.947 98 K CB -0.039 32.453 32.500 -0.014 0.000 0.757 98 K HN 0.218 nan 8.250 nan 0.000 0.444 99 T N -0.454 114.120 114.554 0.033 0.000 2.962 99 T HA -0.097 4.253 4.350 0.000 0.000 0.270 99 T C 0.213 174.934 174.700 0.036 0.000 1.088 99 T CA 0.749 62.868 62.100 0.031 0.000 1.127 99 T CB -0.322 68.566 68.868 0.033 0.000 0.883 99 T HN 0.453 nan 8.240 nan 0.000 0.493 100 Q N 1.085 120.914 119.800 0.049 0.000 2.439 100 Q HA -0.179 4.161 4.340 0.000 0.000 0.325 100 Q C 0.602 176.635 176.000 0.054 0.000 1.372 100 Q CA 0.916 56.757 55.803 0.064 0.000 0.909 100 Q CB -2.798 25.977 28.738 0.063 0.000 1.167 100 Q HN 0.900 nan 8.270 nan 0.000 0.418 101 T N -3.732 110.848 114.554 0.044 0.000 3.022 101 T HA 0.320 4.670 4.350 0.000 0.000 0.250 101 T C 0.781 175.500 174.700 0.033 0.000 1.060 101 T CA -0.182 61.938 62.100 0.033 0.000 1.013 101 T CB 0.329 69.210 68.868 0.021 0.000 0.982 101 T HN 0.377 nan 8.240 nan 0.000 0.508 102 I N 2.584 123.179 120.570 0.041 0.000 2.308 102 I HA 0.371 4.541 4.170 0.000 0.000 0.293 102 I C 0.972 177.139 176.117 0.083 0.000 1.078 102 I CA -0.448 60.877 61.300 0.040 0.000 1.292 102 I CB 0.656 38.661 38.000 0.008 0.000 1.423 102 I HN 0.097 nan 8.210 nan 0.000 0.493 103 R N 3.515 124.056 120.500 0.068 0.000 2.531 103 R HA 0.207 4.548 4.340 0.000 0.000 0.316 103 R C -0.140 176.202 176.300 0.069 0.000 0.955 103 R CA -0.082 56.067 56.100 0.081 0.000 1.120 103 R CB 0.754 31.088 30.300 0.058 0.000 1.361 103 R HN 0.701 nan 8.270 nan 0.000 0.534 104 S N -1.804 113.928 115.700 0.053 0.000 2.615 104 S HA 0.513 4.984 4.470 0.000 0.000 0.269 104 S C 0.439 175.049 174.600 0.016 0.000 1.161 104 S CA -0.420 57.802 58.200 0.036 0.000 0.817 104 S CB 1.574 64.779 63.200 0.008 0.000 1.131 104 S HN -0.026 nan 8.310 nan 0.000 0.467 105 A N 1.180 123.996 122.820 -0.008 0.000 2.067 105 A HA 0.064 4.384 4.320 0.000 0.000 0.219 105 A C 2.219 179.707 177.584 -0.160 0.000 1.158 105 A CA 1.916 53.904 52.037 -0.082 0.000 0.661 105 A CB -1.332 17.587 19.000 -0.135 0.000 0.801 105 A HN 1.473 nan 8.150 nan 0.000 0.452 106 S N 0.194 115.827 115.700 -0.112 0.000 2.377 106 S HA -0.135 4.335 4.470 0.000 0.000 0.223 106 S C 1.371 175.917 174.600 -0.090 0.000 1.030 106 S CA 1.145 59.277 58.200 -0.113 0.000 0.970 106 S CB -0.433 62.719 63.200 -0.079 0.000 0.830 106 S HN 0.477 nan 8.310 nan 0.000 0.473 107 D N 1.956 122.323 120.400 -0.053 0.000 2.144 107 D HA 0.009 4.649 4.640 0.000 0.000 0.199 107 D C 1.913 178.188 176.300 -0.043 0.000 0.984 107 D CA 1.044 55.022 54.000 -0.037 0.000 0.834 107 D CB -0.404 40.390 40.800 -0.010 0.000 0.955 107 D HN 0.470 nan 8.370 nan 0.000 0.465 108 I N 0.573 121.119 120.570 -0.040 0.000 2.226 108 I HA -0.238 3.932 4.170 0.000 0.000 0.245 108 I C 2.644 178.715 176.117 -0.077 0.000 1.100 108 I CA 0.806 62.105 61.300 -0.002 0.000 1.374 108 I CB -0.159 37.867 38.000 0.043 0.000 1.057 108 I HN -0.089 nan 8.210 nan 0.000 0.413 109 R N 1.078 121.442 120.500 -0.228 0.000 2.080 109 R HA -0.223 4.117 4.340 0.000 0.000 0.236 109 R C 1.948 178.061 176.300 -0.312 0.000 1.137 109 R CA 2.228 58.021 56.100 -0.513 0.000 0.943 109 R CB -0.222 29.913 30.300 -0.276 0.000 0.846 109 R HN 0.276 nan 8.270 nan 0.000 0.431 110 D N -0.121 120.187 120.400 -0.153 0.000 2.106 110 D HA -0.168 4.472 4.640 0.000 0.000 0.191 110 D C 1.973 178.236 176.300 -0.061 0.000 0.997 110 D CA 1.616 55.561 54.000 -0.091 0.000 0.834 110 D CB -0.466 40.299 40.800 -0.058 0.000 0.956 110 D HN 0.095 nan 8.370 nan 0.000 0.448 111 V N 0.587 120.480 119.914 -0.034 0.000 2.370 111 V HA -0.272 3.848 4.120 0.000 0.000 0.252 111 V C 2.215 178.276 176.094 -0.055 0.000 1.068 111 V CA 1.405 63.687 62.300 -0.031 0.000 1.061 111 V CB -0.582 31.229 31.823 -0.019 0.000 0.656 111 V HN 0.103 nan 8.190 nan 0.000 0.455 112 F N -0.644 119.167 119.950 -0.231 0.000 2.293 112 F HA -0.053 4.474 4.527 0.000 0.000 0.300 112 F C 2.029 177.721 175.800 -0.180 0.000 1.086 112 F CA 1.274 59.131 58.000 -0.238 0.000 1.375 112 F CB -0.286 38.417 39.000 -0.496 0.000 1.045 112 F HN 0.112 nan 8.300 nan 0.000 0.516 113 I N -0.498 120.059 120.570 -0.023 0.000 2.277 113 I HA -0.235 3.935 4.170 0.000 0.000 0.243 113 I C 1.543 177.644 176.117 -0.027 0.000 1.094 113 I CA 1.067 62.352 61.300 -0.025 0.000 1.393 113 I CB -0.574 37.400 38.000 -0.042 0.000 1.078 113 I HN 0.052 nan 8.210 nan 0.000 0.417 114 N N 1.265 119.943 118.700 -0.037 0.000 2.635 114 N HA -0.041 4.699 4.740 0.000 0.000 0.191 114 N C 1.214 176.699 175.510 -0.042 0.000 1.155 114 N CA 0.602 53.633 53.050 -0.033 0.000 0.927 114 N CB 0.097 38.566 38.487 -0.030 0.000 0.976 114 N HN 0.336 nan 8.380 nan 0.000 0.448 115 A N -0.083 122.700 122.820 -0.061 0.000 2.431 115 A HA 0.457 4.777 4.320 0.000 0.000 0.239 115 A C 1.422 178.979 177.584 -0.046 0.000 1.230 115 A CA 0.390 52.381 52.037 -0.077 0.000 0.928 115 A CB 0.388 19.290 19.000 -0.162 0.000 1.006 115 A HN 0.242 nan 8.150 nan 0.000 0.520 116 G N -0.868 107.919 108.800 -0.022 0.000 2.148 116 G HA2 -0.138 3.822 3.960 0.000 0.000 0.203 116 G HA3 -0.138 3.822 3.960 0.000 0.000 0.203 116 G C -0.270 174.645 174.900 0.025 0.000 0.993 116 G CA 0.027 45.126 45.100 -0.000 0.000 0.661 116 G HN 0.302 nan 8.290 nan 0.000 0.518 117 I N 1.508 122.104 120.570 0.043 0.000 2.321 117 I HA 0.349 4.519 4.170 0.000 0.000 0.291 117 I C 0.731 176.900 176.117 0.085 0.000 0.998 117 I CA -0.747 60.614 61.300 0.101 0.000 1.227 117 I CB 1.482 39.614 38.000 0.220 0.000 1.368 117 I HN 0.003 nan 8.210 nan 0.000 0.466 118 K N 4.221 124.672 120.400 0.084 0.000 2.447 118 K HA 0.066 4.386 4.320 0.000 0.000 0.281 118 K C 1.365 178.020 176.600 0.092 0.000 1.031 118 K CA 0.233 56.561 56.287 0.068 0.000 1.019 118 K CB 0.522 33.059 32.500 0.062 0.000 0.918 118 K HN 0.928 nan 8.250 nan 0.000 0.476 119 G N 2.729 111.564 108.800 0.059 0.000 2.537 119 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 119 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 119 G C 1.324 176.291 174.900 0.111 0.000 1.111 119 G CA 1.344 46.486 45.100 0.069 0.000 0.748 119 G HN 0.782 nan 8.290 nan 0.000 0.564 120 E N 0.490 120.743 120.200 0.088 0.000 2.102 120 E HA 0.094 4.444 4.350 0.000 0.000 0.190 120 E C 2.023 178.675 176.600 0.087 0.000 0.971 120 E CA 1.050 57.494 56.400 0.073 0.000 0.821 120 E CB -0.600 29.129 29.700 0.049 0.000 0.777 120 E HN 0.642 nan 8.360 nan 0.000 0.460 121 E N -1.477 118.786 120.200 0.105 0.000 2.347 121 E HA -0.089 4.261 4.350 0.000 0.000 0.196 121 E C 1.747 178.430 176.600 0.139 0.000 1.008 121 E CA 0.695 57.158 56.400 0.104 0.000 0.852 121 E CB -0.244 29.517 29.700 0.101 0.000 0.783 121 E HN 0.635 nan 8.360 nan 0.000 0.505 122 Y N 1.684 122.004 120.300 0.034 0.000 2.130 122 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 122 Y C 1.644 177.564 175.900 0.034 0.000 1.124 122 Y CA 2.059 60.166 58.100 0.012 0.000 1.118 122 Y CB -0.219 38.222 38.460 -0.032 0.000 0.994 122 Y HN 0.052 nan 8.280 nan 0.000 0.497 123 D N 0.519 120.905 120.400 -0.024 0.000 2.149 123 D HA -0.210 4.430 4.640 0.000 0.000 0.198 123 D C 2.296 178.578 176.300 -0.031 0.000 0.990 123 D CA 1.499 55.444 54.000 -0.091 0.000 0.839 123 D CB -0.742 40.046 40.800 -0.020 0.000 0.948 123 D HN 0.493 nan 8.370 nan 0.000 0.460 124 A N 1.187 124.007 122.820 -0.001 0.000 1.892 124 A HA -0.124 4.196 4.320 0.000 0.000 0.218 124 A C 2.341 179.915 177.584 -0.016 0.000 1.188 124 A CA 2.621 54.663 52.037 0.008 0.000 0.631 124 A CB -0.702 18.316 19.000 0.029 0.000 0.822 124 A HN 0.281 nan 8.150 nan 0.000 0.447 125 A N -1.831 120.965 122.820 -0.040 0.000 1.898 125 A HA -0.074 4.246 4.320 0.000 0.000 0.214 125 A C 2.065 179.560 177.584 -0.148 0.000 1.183 125 A CA 1.104 53.097 52.037 -0.074 0.000 0.622 125 A CB -0.852 18.119 19.000 -0.049 0.000 0.824 125 A HN 0.840 nan 8.150 nan 0.000 0.444 126 W N 1.502 122.541 121.300 -0.435 0.000 2.325 126 W HA -0.146 4.515 4.660 0.000 0.000 0.299 126 W C 0.281 176.618 176.519 -0.303 0.000 1.215 126 W CA 1.843 58.904 57.345 -0.474 0.000 1.244 126 W CB -0.209 28.834 29.460 -0.696 0.000 1.140 126 W HN 0.351 nan 8.180 nan 0.000 0.523 127 N N 0.951 119.613 118.700 -0.063 0.000 2.279 127 N HA -0.028 4.713 4.740 0.000 0.000 0.226 127 N C 0.039 175.415 175.510 -0.224 0.000 1.126 127 N CA 0.522 53.492 53.050 -0.133 0.000 0.846 127 N CB 0.337 38.813 38.487 -0.018 0.000 1.050 127 N HN -0.042 nan 8.380 nan 0.000 0.502 128 S N -0.717 114.858 115.700 -0.208 0.000 2.632 128 S HA 0.360 4.830 4.470 0.000 0.000 0.271 128 S C 0.884 175.347 174.600 -0.228 0.000 1.260 128 S CA -0.599 57.517 58.200 -0.141 0.000 1.010 128 S CB 0.579 63.754 63.200 -0.041 0.000 0.965 128 S HN 0.005 nan 8.310 nan 0.000 0.534 129 F N 0.536 120.442 119.950 -0.073 0.000 2.456 129 F HA 0.058 4.585 4.527 0.000 0.000 0.298 129 F C 2.233 177.989 175.800 -0.074 0.000 1.104 129 F CA 0.222 58.180 58.000 -0.071 0.000 1.435 129 F CB -0.585 38.385 39.000 -0.049 0.000 1.078 129 F HN 0.385 nan 8.300 nan 0.000 0.546 130 V N -0.784 119.180 119.914 0.084 0.000 2.244 130 V HA -0.250 3.870 4.120 0.000 0.000 0.244 130 V C 2.328 178.394 176.094 -0.047 0.000 1.042 130 V CA 1.591 63.903 62.300 0.021 0.000 1.006 130 V CB -0.832 30.996 31.823 0.008 0.000 0.641 130 V HN 0.124 nan 8.190 nan 0.000 0.446 131 V N 0.397 120.248 119.914 -0.105 0.000 2.332 131 V HA -0.311 3.810 4.120 0.000 0.000 0.248 131 V C 2.980 178.956 176.094 -0.197 0.000 1.055 131 V CA 2.712 64.905 62.300 -0.178 0.000 1.038 131 V CB -1.204 30.454 31.823 -0.275 0.000 0.651 131 V HN 0.713 nan 8.190 nan 0.000 0.450 132 K N -0.877 119.401 120.400 -0.204 0.000 2.103 132 K HA -0.231 4.089 4.320 0.000 0.000 0.207 132 K C 2.371 178.904 176.600 -0.111 0.000 1.048 132 K CA 2.068 58.240 56.287 -0.192 0.000 0.930 132 K CB -1.113 31.257 32.500 -0.216 0.000 0.716 132 K HN 0.470 nan 8.250 nan 0.000 0.444 133 S N -0.378 115.285 115.700 -0.062 0.000 2.414 133 S HA 0.002 4.472 4.470 0.000 0.000 0.227 133 S C 1.933 176.494 174.600 -0.064 0.000 1.022 133 S CA 0.782 58.961 58.200 -0.035 0.000 0.958 133 S CB -0.180 63.022 63.200 0.004 0.000 0.797 133 S HN 0.373 nan 8.310 nan 0.000 0.493 134 L N 1.435 122.606 121.223 -0.087 0.000 2.141 134 L HA 0.079 4.420 4.340 0.000 0.000 0.209 134 L C 2.297 179.072 176.870 -0.159 0.000 1.094 134 L CA 1.244 56.014 54.840 -0.116 0.000 0.763 134 L CB -0.947 41.048 42.059 -0.106 0.000 0.908 134 L HN 0.171 nan 8.230 nan 0.000 0.437 135 V N -0.546 119.282 119.914 -0.144 0.000 2.270 135 V HA -0.262 3.858 4.120 0.000 0.000 0.245 135 V C 2.708 178.733 176.094 -0.116 0.000 1.043 135 V CA 1.485 63.706 62.300 -0.133 0.000 1.014 135 V CB -1.056 30.675 31.823 -0.153 0.000 0.645 135 V HN 0.496 nan 8.190 nan 0.000 0.447 136 A N -0.590 122.173 122.820 -0.096 0.000 1.927 136 A HA -0.366 3.954 4.320 0.000 0.000 0.220 136 A C 2.133 179.681 177.584 -0.060 0.000 1.185 136 A CA 2.490 54.488 52.037 -0.065 0.000 0.639 136 A CB -0.563 18.410 19.000 -0.046 0.000 0.820 136 A HN 0.695 nan 8.150 nan 0.000 0.451 137 Q N -0.986 118.760 119.800 -0.089 0.000 2.079 137 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 137 Q C 2.327 178.250 176.000 -0.127 0.000 0.974 137 Q CA 1.491 57.251 55.803 -0.070 0.000 0.840 137 Q CB -0.237 28.464 28.738 -0.061 0.000 0.898 137 Q HN 0.788 nan 8.270 nan 0.000 0.430 138 Q N 0.806 120.385 119.800 -0.369 0.000 2.112 138 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 138 Q C 1.812 177.836 176.000 0.040 0.000 0.987 138 Q CA 1.515 57.092 55.803 -0.375 0.000 0.858 138 Q CB -0.034 28.508 28.738 -0.327 0.000 0.905 138 Q HN 0.447 nan 8.270 nan 0.000 0.420 139 E N 0.218 120.416 120.200 -0.004 0.000 2.107 139 E HA -0.118 4.233 4.350 0.000 0.000 0.191 139 E C 1.963 178.579 176.600 0.026 0.000 0.982 139 E CA 0.421 56.831 56.400 0.016 0.000 0.809 139 E CB 0.113 29.807 29.700 -0.010 0.000 0.756 139 E HN 0.073 nan 8.360 nan 0.000 0.459 140 K N 0.981 121.401 120.400 0.034 0.000 2.002 140 K HA -0.098 4.222 4.320 0.000 0.000 0.209 140 K C 2.098 178.740 176.600 0.070 0.000 1.048 140 K CA 1.300 57.611 56.287 0.039 0.000 0.930 140 K CB -0.241 32.283 32.500 0.039 0.000 0.714 140 K HN 0.096 nan 8.250 nan 0.000 0.438 141 A N 0.965 123.889 122.820 0.173 0.000 1.902 141 A HA -0.099 4.221 4.320 0.000 0.000 0.217 141 A C 2.341 180.019 177.584 0.156 0.000 1.181 141 A CA 2.154 54.342 52.037 0.253 0.000 0.623 141 A CB -0.656 18.642 19.000 0.497 0.000 0.818 141 A HN 0.407 nan 8.150 nan 0.000 0.443 142 A N -0.315 122.549 122.820 0.074 0.000 1.972 142 A HA 0.187 4.507 4.320 0.000 0.000 0.219 142 A C 2.423 179.839 177.584 -0.280 0.000 1.169 142 A CA 1.935 53.697 52.037 -0.459 0.000 0.635 142 A CB -0.801 17.952 19.000 -0.413 0.000 0.810 142 A HN 1.001 nan 8.150 nan 0.000 0.446 143 A N -0.076 122.671 122.820 -0.121 0.000 1.929 143 A HA -0.104 4.216 4.320 0.000 0.000 0.216 143 A C 1.630 179.165 177.584 -0.082 0.000 1.176 143 A CA 1.602 53.586 52.037 -0.088 0.000 0.628 143 A CB -0.373 18.600 19.000 -0.044 0.000 0.816 143 A HN 0.427 nan 8.150 nan 0.000 0.444 144 D N -0.340 120.020 120.400 -0.067 0.000 2.347 144 D HA -0.039 4.601 4.640 0.000 0.000 0.215 144 D C 1.704 177.948 176.300 -0.094 0.000 0.976 144 D CA 1.491 55.456 54.000 -0.058 0.000 0.884 144 D CB 0.123 40.907 40.800 -0.026 0.000 0.915 144 D HN 0.479 nan 8.370 nan 0.000 0.526 145 V N -2.686 117.120 119.914 -0.179 0.000 3.578 145 V HA 0.163 4.284 4.120 0.000 0.000 0.290 145 V C 0.329 176.335 176.094 -0.147 0.000 1.376 145 V CA -0.299 61.861 62.300 -0.233 0.000 1.083 145 V CB -0.478 30.950 31.823 -0.658 0.000 0.911 145 V HN -0.024 nan 8.190 nan 0.000 0.433 146 Q N 0.328 120.046 119.800 -0.138 0.000 2.439 146 Q HA -0.216 4.124 4.340 0.000 0.000 0.325 146 Q C -0.017 175.925 176.000 -0.096 0.000 1.372 146 Q CA 0.592 56.340 55.803 -0.093 0.000 0.909 146 Q CB -1.502 27.215 28.738 -0.036 0.000 1.167 146 Q HN 0.670 nan 8.270 nan 0.000 0.418 147 L N 0.770 121.867 121.223 -0.210 0.000 2.615 147 L HA -0.092 4.248 4.340 0.000 0.000 0.284 147 L C 0.518 177.335 176.870 -0.089 0.000 1.237 147 L CA 1.612 56.331 54.840 -0.201 0.000 0.905 147 L CB 0.343 42.114 42.059 -0.481 0.000 1.149 147 L HN 0.214 nan 8.230 nan 0.000 0.499 148 R N 3.805 124.301 120.500 -0.008 0.000 2.782 148 R HA 0.600 4.940 4.340 0.000 0.000 0.293 148 R C -0.398 175.914 176.300 0.019 0.000 1.333 148 R CA 0.010 56.112 56.100 0.005 0.000 1.479 148 R CB 0.884 31.198 30.300 0.024 0.000 1.306 148 R HN 0.926 nan 8.270 nan 0.000 0.654 149 G N -0.075 108.727 108.800 0.002 0.000 2.402 149 G HA2 0.125 4.085 3.960 0.000 0.000 0.666 149 G HA3 0.125 4.085 3.960 0.000 0.000 0.666 149 G C -1.138 173.771 174.900 0.016 0.000 1.402 149 G CA -0.605 44.504 45.100 0.014 0.000 0.920 149 G HN 0.318 nan 8.290 nan 0.000 0.651 150 V N -1.329 118.587 119.914 0.003 0.000 3.078 150 V HA 0.980 5.100 4.120 0.000 0.000 0.311 150 V C -2.123 173.955 176.094 -0.027 0.000 1.138 150 V CA -1.849 60.448 62.300 -0.005 0.000 1.007 150 V CB 1.992 33.802 31.823 -0.022 0.000 1.045 150 V HN 0.978 nan 8.190 nan 0.000 0.432 151 P HA 0.739 nan 4.420 nan 0.000 0.277 151 P C -0.706 176.467 177.300 -0.212 0.000 1.240 151 P CA -0.143 62.828 63.100 -0.215 0.000 0.798 151 P CB 1.797 33.157 31.700 -0.566 0.000 0.979 152 A N 1.911 124.697 122.820 -0.057 0.000 2.572 152 A HA 0.734 5.054 4.320 0.000 0.000 0.295 152 A C -1.170 176.519 177.584 0.175 0.000 1.072 152 A CA -0.744 51.327 52.037 0.058 0.000 0.691 152 A CB 1.811 20.949 19.000 0.230 0.000 1.291 152 A HN 0.605 nan 8.150 nan 0.000 0.404 153 M N 1.163 120.783 119.600 0.034 0.000 2.464 153 M HA 0.809 5.289 4.480 0.000 0.000 0.308 153 M C -2.115 174.088 176.300 -0.163 0.000 1.127 153 M CA -0.399 54.982 55.300 0.135 0.000 0.913 153 M CB 1.524 34.274 32.600 0.249 0.000 1.689 153 M HN 0.633 nan 8.290 nan 0.000 0.445 154 F N 2.295 122.317 119.950 0.119 0.000 2.588 154 F HA 0.763 5.290 4.527 0.000 0.000 0.314 154 F C -0.703 175.124 175.800 0.046 0.000 1.069 154 F CA -0.881 57.180 58.000 0.101 0.000 0.931 154 F CB 2.033 41.109 39.000 0.127 0.000 1.260 154 F HN 0.171 nan 8.300 nan 0.000 0.465 155 V N 2.140 122.175 119.914 0.202 0.000 2.604 155 V HA 0.309 4.429 4.120 0.000 0.000 0.305 155 V C -0.073 176.055 176.094 0.057 0.000 1.043 155 V CA -1.194 61.173 62.300 0.111 0.000 0.888 155 V CB 1.710 33.586 31.823 0.088 0.000 0.995 155 V HN 0.844 nan 8.190 nan 0.000 0.429 156 N N 3.338 122.048 118.700 0.016 0.000 2.661 156 N HA -0.251 4.489 4.740 0.000 0.000 0.249 156 N C 1.246 176.718 175.510 -0.063 0.000 1.142 156 N CA 1.490 54.521 53.050 -0.032 0.000 0.727 156 N CB -0.889 37.569 38.487 -0.049 0.000 1.099 156 N HN 1.573 nan 8.380 nan 0.000 0.558 157 G N -0.814 107.976 108.800 -0.016 0.000 2.168 157 G HA2 -0.389 3.571 3.960 0.000 0.000 0.257 157 G HA3 -0.389 3.571 3.960 0.000 0.000 0.257 157 G C 0.858 175.715 174.900 -0.072 0.000 0.997 157 G CA 1.354 46.444 45.100 -0.016 0.000 0.708 157 G HN 0.597 nan 8.290 nan 0.000 0.520 158 K N -1.933 118.344 120.400 -0.205 0.000 2.511 158 K HA 0.298 4.619 4.320 0.000 0.000 0.206 158 K C -0.037 176.280 176.600 -0.472 0.000 1.333 158 K CA 0.167 56.188 56.287 -0.444 0.000 0.957 158 K CB 0.807 32.819 32.500 -0.814 0.000 1.172 158 K HN 0.328 nan 8.250 nan 0.000 0.547 159 Y N 1.510 121.875 120.300 0.109 0.000 2.429 159 Y HA 0.391 4.941 4.550 0.000 0.000 0.342 159 Y C -0.445 175.502 175.900 0.079 0.000 1.004 159 Y CA -1.301 56.868 58.100 0.115 0.000 1.075 159 Y CB 1.534 39.967 38.460 -0.045 0.000 1.214 159 Y HN -0.141 nan 8.280 nan 0.000 0.455 160 Q N 3.709 123.626 119.800 0.194 0.000 2.381 160 Q HA 0.358 4.698 4.340 0.000 0.000 0.263 160 Q C -1.237 174.704 176.000 -0.098 0.000 1.030 160 Q CA -0.749 54.936 55.803 -0.197 0.000 0.772 160 Q CB 0.817 29.384 28.738 -0.284 0.000 1.232 160 Q HN 0.635 nan 8.270 nan 0.000 0.476 161 L N 3.330 124.456 121.223 -0.160 0.000 2.543 161 L HA -0.030 4.311 4.340 0.000 0.000 0.285 161 L C 0.226 177.049 176.870 -0.079 0.000 1.236 161 L CA 1.030 55.785 54.840 -0.141 0.000 0.871 161 L CB -0.147 41.734 42.059 -0.296 0.000 1.121 161 L HN 0.736 nan 8.230 nan 0.000 0.501 162 N N 3.895 122.584 118.700 -0.019 0.000 2.682 162 N HA 0.327 5.068 4.740 0.000 0.000 0.252 162 N C -2.065 173.513 175.510 0.112 0.000 1.081 162 N CA -1.693 51.385 53.050 0.046 0.000 0.844 162 N CB 1.562 40.072 38.487 0.037 0.000 1.167 162 N HN 0.106 nan 8.380 nan 0.000 0.523 163 P HA -0.163 nan 4.420 nan 0.000 0.214 163 P C 0.475 177.987 177.300 0.355 0.000 1.163 163 P CA 1.416 64.797 63.100 0.469 0.000 0.889 163 P CB 0.238 32.309 31.700 0.617 0.000 0.790 164 Q N -1.108 118.816 119.800 0.207 0.000 2.452 164 Q HA 0.098 4.438 4.340 0.000 0.000 0.214 164 Q C 1.391 177.451 176.000 0.099 0.000 0.966 164 Q CA 0.559 56.434 55.803 0.120 0.000 0.964 164 Q CB -0.663 28.120 28.738 0.075 0.000 0.992 164 Q HN 0.260 nan 8.270 nan 0.000 0.517 165 G N -0.806 108.067 108.800 0.122 0.000 3.377 165 G HA2 0.292 4.253 3.960 0.000 0.000 0.257 165 G HA3 0.292 4.253 3.960 0.000 0.000 0.257 165 G C 0.079 175.043 174.900 0.107 0.000 1.038 165 G CA -0.231 44.920 45.100 0.086 0.000 0.809 165 G HN 0.093 nan 8.290 nan 0.000 0.526 166 M N -0.037 119.664 119.600 0.168 0.000 2.762 166 M HA 0.347 4.827 4.480 0.000 0.000 0.306 166 M C -0.872 175.544 176.300 0.194 0.000 1.223 166 M CA -0.947 54.470 55.300 0.194 0.000 0.896 166 M CB 1.647 34.414 32.600 0.279 0.000 1.684 166 M HN -0.158 nan 8.290 nan 0.000 0.491 167 D N 1.760 122.265 120.400 0.175 0.000 2.349 167 D HA 0.037 4.677 4.640 0.000 0.000 0.266 167 D C -0.206 176.211 176.300 0.194 0.000 1.293 167 D CA 0.371 54.454 54.000 0.138 0.000 0.926 167 D CB 0.565 41.422 40.800 0.096 0.000 1.090 167 D HN 0.636 nan 8.370 nan 0.000 0.502 168 T N -0.012 114.599 114.554 0.094 0.000 3.268 168 T HA 0.150 4.500 4.350 0.000 0.000 0.258 168 T C 0.837 175.526 174.700 -0.019 0.000 0.966 168 T CA -0.647 61.449 62.100 -0.006 0.000 0.952 168 T CB -0.366 68.409 68.868 -0.154 0.000 1.132 168 T HN 0.196 nan 8.240 nan 0.000 0.536 169 S N 0.508 116.222 115.700 0.022 0.000 2.574 169 S HA 0.313 4.783 4.470 0.000 0.000 0.242 169 S C 0.137 174.748 174.600 0.018 0.000 0.982 169 S CA -0.736 57.470 58.200 0.009 0.000 0.977 169 S CB -0.433 62.775 63.200 0.014 0.000 0.814 169 S HN 0.718 nan 8.310 nan 0.000 0.464 170 N N 0.021 118.740 118.700 0.032 0.000 4.937 170 N HA 0.009 4.749 4.740 0.000 0.000 0.165 170 N C 0.121 175.684 175.510 0.088 0.000 1.017 170 N CA -0.384 52.692 53.050 0.043 0.000 1.167 170 N CB 0.515 39.027 38.487 0.042 0.000 1.558 170 N HN -0.108 nan 8.380 nan 0.000 0.908 171 M N 2.030 121.675 119.600 0.074 0.000 2.106 171 M HA -0.119 4.361 4.480 0.000 0.000 0.259 171 M C 0.862 177.250 176.300 0.147 0.000 1.068 171 M CA 1.971 57.349 55.300 0.130 0.000 1.100 171 M CB -1.265 31.380 32.600 0.074 0.000 1.351 171 M HN 0.587 nan 8.290 nan 0.000 0.404 172 D N -0.594 119.855 120.400 0.082 0.000 2.144 172 D HA -0.103 4.537 4.640 0.000 0.000 0.200 172 D C 2.102 178.437 176.300 0.059 0.000 0.978 172 D CA 0.912 54.944 54.000 0.052 0.000 0.833 172 D CB -0.008 40.809 40.800 0.028 0.000 0.961 172 D HN 0.111 nan 8.370 nan 0.000 0.470 173 V N 0.768 120.732 119.914 0.083 0.000 2.295 173 V HA -0.255 3.865 4.120 0.000 0.000 0.246 173 V C 1.980 178.148 176.094 0.122 0.000 1.049 173 V CA 1.415 63.765 62.300 0.083 0.000 1.024 173 V CB -0.611 31.264 31.823 0.087 0.000 0.648 173 V HN 0.175 nan 8.190 nan 0.000 0.447 174 F N 1.227 121.192 119.950 0.025 0.000 2.046 174 F HA -0.209 4.318 4.527 0.001 0.000 0.297 174 F C 2.239 178.081 175.800 0.070 0.000 1.123 174 F CA 2.156 60.185 58.000 0.049 0.000 1.199 174 F CB -0.675 38.342 39.000 0.028 0.000 0.972 174 F HN -0.019 nan 8.300 nan 0.000 0.474 175 V N 0.153 119.914 119.914 -0.256 0.000 2.626 175 V HA -0.266 3.854 4.120 0.000 0.000 0.252 175 V C 2.281 178.267 176.094 -0.181 0.000 1.067 175 V CA 1.910 63.989 62.300 -0.368 0.000 1.081 175 V CB -0.862 30.847 31.823 -0.190 0.000 0.686 175 V HN 0.384 nan 8.190 nan 0.000 0.468 176 Q N -0.016 119.736 119.800 -0.080 0.000 2.046 176 Q HA -0.174 4.167 4.340 0.000 0.000 0.200 176 Q C 2.327 178.324 176.000 -0.006 0.000 0.975 176 Q CA 1.774 57.559 55.803 -0.029 0.000 0.836 176 Q CB -0.274 28.460 28.738 -0.006 0.000 0.896 176 Q HN 0.628 nan 8.270 nan 0.000 0.428 177 Q N -1.266 118.531 119.800 -0.006 0.000 2.030 177 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 177 Q C 1.875 177.901 176.000 0.044 0.000 0.986 177 Q CA 1.718 57.541 55.803 0.033 0.000 0.843 177 Q CB -0.324 28.439 28.738 0.041 0.000 0.904 177 Q HN 0.466 nan 8.270 nan 0.000 0.420 178 Y N 0.572 120.751 120.300 -0.201 0.000 2.151 178 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 178 Y C 2.090 177.914 175.900 -0.126 0.000 1.166 178 Y CA 1.551 59.521 58.100 -0.218 0.000 1.163 178 Y CB -0.488 37.667 38.460 -0.507 0.000 0.974 178 Y HN 0.151 nan 8.280 nan 0.000 0.511 179 A N -0.281 122.624 122.820 0.142 0.000 1.898 179 A HA -0.160 4.160 4.320 0.000 0.000 0.216 179 A C 1.962 179.582 177.584 0.060 0.000 1.181 179 A CA 1.837 53.933 52.037 0.098 0.000 0.620 179 A CB -0.733 18.280 19.000 0.023 0.000 0.819 179 A HN 0.487 nan 8.150 nan 0.000 0.442 180 D N -0.576 119.865 120.400 0.068 0.000 2.219 180 D HA -0.070 4.570 4.640 0.000 0.000 0.205 180 D C 1.868 178.212 176.300 0.074 0.000 0.970 180 D CA 1.614 55.673 54.000 0.099 0.000 0.851 180 D CB -0.460 40.437 40.800 0.162 0.000 0.943 180 D HN 0.400 nan 8.370 nan 0.000 0.488 181 T N 0.407 114.990 114.554 0.049 0.000 2.737 181 T HA -0.068 4.282 4.350 0.000 0.000 0.265 181 T C 2.279 176.841 174.700 -0.231 0.000 1.038 181 T CA 0.543 62.580 62.100 -0.104 0.000 1.144 181 T CB -0.204 68.622 68.868 -0.071 0.000 0.866 181 T HN -0.022 nan 8.240 nan 0.000 0.434 182 V N 1.753 121.575 119.914 -0.152 0.000 2.407 182 V HA -0.166 3.954 4.120 0.000 0.000 0.248 182 V C 2.506 178.524 176.094 -0.126 0.000 1.055 182 V CA 1.600 63.823 62.300 -0.129 0.000 1.049 182 V CB -0.532 31.292 31.823 0.001 0.000 0.662 182 V HN 0.453 nan 8.190 nan 0.000 0.455 183 K N -0.551 119.803 120.400 -0.077 0.000 2.002 183 K HA -0.244 4.076 4.320 0.000 0.000 0.209 183 K C 2.337 178.873 176.600 -0.106 0.000 1.048 183 K CA 2.050 58.301 56.287 -0.060 0.000 0.930 183 K CB -0.415 32.078 32.500 -0.011 0.000 0.714 183 K HN 0.476 nan 8.250 nan 0.000 0.438 184 Y N 1.594 121.721 120.300 -0.287 0.000 2.036 184 Y HA -0.249 4.301 4.550 0.000 0.000 0.273 184 Y C 1.874 177.525 175.900 -0.416 0.000 1.135 184 Y CA 1.464 59.325 58.100 -0.398 0.000 1.106 184 Y CB -0.954 37.042 38.460 -0.773 0.000 0.976 184 Y HN 0.078 nan 8.280 nan 0.000 0.483 185 L N 0.423 121.049 121.223 -0.994 0.000 2.357 185 L HA -0.200 4.140 4.340 0.000 0.000 0.220 185 L C 2.505 179.045 176.870 -0.549 0.000 1.123 185 L CA 2.100 56.284 54.840 -1.093 0.000 0.782 185 L CB -1.196 40.333 42.059 -0.885 0.000 0.910 185 L HN 0.465 nan 8.230 nan 0.000 0.442 186 S N -2.096 113.389 115.700 -0.357 0.000 2.593 186 S HA -0.008 4.462 4.470 0.000 0.000 0.217 186 S C 1.671 176.184 174.600 -0.146 0.000 0.966 186 S CA 0.503 58.600 58.200 -0.172 0.000 0.914 186 S CB 0.121 63.256 63.200 -0.109 0.000 0.776 186 S HN 0.507 nan 8.310 nan 0.000 0.523 187 E N 0.971 121.038 120.200 -0.222 0.000 2.152 187 E HA 0.243 4.593 4.350 0.000 0.000 0.195 187 E C 0.630 177.160 176.600 -0.117 0.000 0.934 187 E CA 0.277 56.596 56.400 -0.135 0.000 0.869 187 E CB 0.153 29.796 29.700 -0.096 0.000 0.842 187 E HN 0.362 nan 8.360 nan 0.000 0.472 188 K N 0.000 120.274 120.400 -0.210 0.000 2.780 188 K HA 0.000 4.320 4.320 0.000 0.000 0.191 188 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 188 K CB 0.000 32.383 32.500 -0.194 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543