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 2hgj_1_P DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.200 176.300 -0.166 0.000 0.893 6 R CA 0.000 56.046 56.100 -0.089 0.000 0.921 6 R CB 0.000 30.312 30.300 0.020 0.000 0.687 7 M N 2.217 121.686 119.600 -0.219 0.000 2.426 7 M HA 0.288 4.768 4.480 -0.000 0.000 0.289 7 M C -0.718 175.601 176.300 0.032 0.000 1.168 7 M CA -0.333 54.808 55.300 -0.265 0.000 0.933 7 M CB 1.871 34.189 32.600 -0.471 0.000 1.750 7 M HN 0.793 nan 8.290 nan 0.000 0.494 8 K N 0.711 121.238 120.400 0.212 0.000 2.313 8 K HA 0.111 4.431 4.320 -0.000 0.000 0.159 8 K C -0.584 176.312 176.600 0.492 0.000 1.815 8 K CA -0.429 56.155 56.287 0.495 0.000 1.013 8 K CB -0.673 32.017 32.500 0.316 0.000 1.728 8 K HN 0.632 nan 8.250 nan 0.000 0.502 9 Y N 1.987 122.330 120.300 0.072 0.000 3.202 9 Y HA -0.222 4.328 4.550 0.000 0.000 0.360 9 Y C 0.277 176.170 175.900 -0.011 0.000 1.233 9 Y CA 0.329 58.431 58.100 0.002 0.000 1.577 9 Y CB -0.056 38.411 38.460 0.012 0.000 1.129 9 Y HN 0.234 nan 8.280 nan 0.000 0.617 10 R N -0.052 120.483 120.500 0.059 0.000 3.994 10 R HA -0.267 4.073 4.340 -0.000 0.000 0.403 10 R C 1.099 177.385 176.300 -0.025 0.000 1.126 10 R CA 1.392 57.471 56.100 -0.036 0.000 1.143 10 R CB -1.567 28.654 30.300 -0.132 0.000 1.695 10 R HN 0.867 nan 8.270 nan 0.000 0.555 11 K N -0.047 120.363 120.400 0.017 0.000 2.604 11 K HA -0.413 3.907 4.320 -0.000 0.000 0.100 11 K C 1.079 177.679 176.600 -0.000 0.000 0.686 11 K CA 2.576 58.876 56.287 0.022 0.000 0.838 11 K CB -0.190 32.332 32.500 0.036 0.000 0.264 11 K HN 0.274 nan 8.250 nan 0.000 1.066 12 Q N -1.999 117.806 119.800 0.008 0.000 1.654 12 Q HA 0.118 4.458 4.340 -0.000 0.000 0.164 12 Q C -0.957 175.048 176.000 0.008 0.000 0.649 12 Q CA 0.157 55.961 55.803 0.001 0.000 0.708 12 Q CB 0.613 29.351 28.738 -0.001 0.000 1.177 12 Q HN 0.492 nan 8.270 nan 0.000 0.367 13 Q N -0.429 119.382 119.800 0.019 0.000 2.687 13 Q HA 0.485 4.825 4.340 -0.000 0.000 0.305 13 Q C 0.192 176.208 176.000 0.026 0.000 1.006 13 Q CA -0.719 55.096 55.803 0.021 0.000 0.763 13 Q CB 0.960 29.711 28.738 0.022 0.000 1.506 13 Q HN 0.046 nan 8.270 nan 0.000 0.459 14 R N 0.185 120.698 120.500 0.022 0.000 2.187 14 R HA 0.098 4.438 4.340 -0.000 0.000 0.215 14 R C 1.029 177.340 176.300 0.018 0.000 1.106 14 R CA 1.477 57.589 56.100 0.020 0.000 0.869 14 R CB -1.124 29.185 30.300 0.016 0.000 0.789 14 R HN 0.680 nan 8.270 nan 0.000 0.447 15 G N -0.492 108.320 108.800 0.021 0.000 2.687 15 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 15 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 15 G C -0.503 174.430 174.900 0.055 0.000 1.420 15 G CA -0.726 44.389 45.100 0.025 0.000 0.796 15 G HN -0.006 nan 8.290 nan 0.000 0.485 16 R N -1.298 119.254 120.500 0.086 0.000 1.364 16 R HA 0.825 5.165 4.340 -0.000 0.000 0.097 16 R C -0.134 176.236 176.300 0.116 0.000 0.962 16 R CA -0.294 55.877 56.100 0.118 0.000 1.960 16 R CB -1.235 29.176 30.300 0.186 0.000 1.053 16 R HN 0.424 nan 8.270 nan 0.000 0.714 17 L N -1.144 120.171 121.223 0.153 0.000 2.656 17 L HA 0.309 4.649 4.340 -0.000 0.000 0.266 17 L C -1.368 175.615 176.870 0.188 0.000 0.859 17 L CA -0.861 54.059 54.840 0.135 0.000 1.131 17 L CB 0.211 42.326 42.059 0.093 0.000 1.627 17 L HN 0.300 nan 8.230 nan 0.000 0.351 18 K N 0.253 120.743 120.400 0.150 0.000 2.316 18 K HA 0.927 5.247 4.320 -0.000 0.000 0.251 18 K C -0.323 176.337 176.600 0.100 0.000 0.934 18 K CA -0.224 56.165 56.287 0.170 0.000 0.802 18 K CB 2.043 34.632 32.500 0.149 0.000 1.171 18 K HN 0.805 nan 8.250 nan 0.000 0.426 19 G N -0.397 108.444 108.800 0.069 0.000 2.368 19 G HA2 0.508 4.468 3.960 -0.000 0.000 0.269 19 G HA3 0.508 4.468 3.960 -0.000 0.000 0.269 19 G C -1.717 173.147 174.900 -0.061 0.000 1.291 19 G CA 0.404 45.509 45.100 0.009 0.000 0.903 19 G HN 1.250 nan 8.290 nan 0.000 0.483 20 A N -2.804 119.974 122.820 -0.070 0.000 2.428 20 A HA 0.578 4.898 4.320 -0.000 0.000 0.684 20 A C 0.231 177.754 177.584 -0.100 0.000 0.139 20 A CA 1.193 53.161 52.037 -0.116 0.000 0.040 20 A CB -0.832 18.029 19.000 -0.231 0.000 3.961 20 A HN 2.562 nan 8.150 nan 0.000 0.547 21 T N -0.620 113.882 114.554 -0.086 0.000 3.419 21 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 21 T C 0.051 174.718 174.700 -0.054 0.000 0.865 21 T CA 2.018 64.078 62.100 -0.067 0.000 0.861 21 T CB -0.494 68.347 68.868 -0.044 0.000 1.229 21 T HN 2.132 nan 8.240 nan 0.000 0.727 22 K N -0.779 119.589 120.400 -0.053 0.000 2.441 22 K HA 0.672 4.992 4.320 -0.000 0.000 0.288 22 K C 0.181 176.763 176.600 -0.030 0.000 0.692 22 K CA 0.506 56.770 56.287 -0.037 0.000 0.566 22 K CB 0.207 32.697 32.500 -0.016 0.000 1.286 22 K HN 0.314 nan 8.250 nan 0.000 0.371 23 G N -1.274 107.523 108.800 -0.005 0.000 2.401 23 G HA2 0.387 4.347 3.960 -0.000 0.000 0.068 23 G HA3 0.387 4.347 3.960 -0.000 0.000 0.068 23 G C -0.377 174.556 174.900 0.055 0.000 0.911 23 G CA 0.434 45.540 45.100 0.009 0.000 1.242 23 G HN 1.483 nan 8.290 nan 0.000 0.504 24 G N 0.715 109.541 108.800 0.043 0.000 4.357 24 G HA2 0.457 4.417 3.960 -0.000 0.000 0.234 24 G HA3 0.457 4.417 3.960 -0.000 0.000 0.234 24 G C -1.768 173.023 174.900 -0.180 0.000 3.600 24 G CA -0.024 45.178 45.100 0.170 0.000 0.615 24 G HN 0.463 nan 8.290 nan 0.000 0.209 25 D N -0.201 119.863 120.400 -0.559 0.000 2.481 25 D HA 0.756 5.396 4.640 -0.000 0.000 0.244 25 D C 0.432 176.060 176.300 -1.121 0.000 1.057 25 D CA -0.270 53.132 54.000 -0.998 0.000 0.848 25 D CB 1.747 42.287 40.800 -0.433 0.000 1.388 25 D HN 0.290 nan 8.370 nan 0.000 0.475 26 Y N -0.230 120.008 120.300 -0.103 0.000 2.899 26 Y HA 0.034 4.584 4.550 -0.000 0.000 0.253 26 Y C 1.210 177.069 175.900 -0.068 0.000 1.042 26 Y CA -0.091 57.963 58.100 -0.077 0.000 1.295 26 Y CB -1.127 37.331 38.460 -0.004 0.000 1.396 26 Y HN 0.213 nan 8.280 nan 0.000 0.489 27 V N 2.478 122.794 119.914 0.670 0.000 2.309 27 V HA 0.144 4.264 4.120 -0.000 0.000 0.223 27 V C 1.006 177.239 176.094 0.231 0.000 0.953 27 V CA 3.195 65.733 62.300 0.396 0.000 1.012 27 V CB -0.337 31.811 31.823 0.541 0.000 0.669 27 V HN 1.416 nan 8.190 nan 0.000 0.504 28 A N -3.474 119.569 122.820 0.372 0.000 3.092 28 A HA 0.564 4.884 4.320 -0.000 0.000 0.281 28 A C -0.682 177.343 177.584 0.736 0.000 1.016 28 A CA 0.340 52.597 52.037 0.366 0.000 0.556 28 A CB -0.063 19.061 19.000 0.207 0.000 1.597 28 A HN 1.392 nan 8.150 nan 0.000 0.752 29 F N -1.874 118.287 119.950 0.351 0.000 3.274 29 F HA 0.356 4.883 4.527 -0.000 0.000 0.309 29 F C 0.869 176.835 175.800 0.276 0.000 1.105 29 F CA 1.083 59.274 58.000 0.317 0.000 1.173 29 F CB -0.182 39.039 39.000 0.369 0.000 2.315 29 F HN 1.804 nan 8.300 nan 0.000 0.391 30 G N -0.725 108.340 108.800 0.440 0.000 4.180 30 G HA2 0.186 4.146 3.960 -0.000 0.000 0.166 30 G HA3 0.186 4.146 3.960 -0.000 0.000 0.166 30 G C -0.025 175.171 174.900 0.494 0.000 0.816 30 G CA 0.304 45.630 45.100 0.376 0.000 0.880 30 G HN 0.018 nan 8.290 nan 0.000 0.399 31 D N -1.194 119.448 120.400 0.403 0.000 3.082 31 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 31 D C -0.816 175.549 176.300 0.108 0.000 1.114 31 D CA 0.870 54.991 54.000 0.201 0.000 0.886 31 D CB -1.744 39.093 40.800 0.062 0.000 1.096 31 D HN 0.523 nan 8.370 nan 0.000 0.431 32 Y N -0.158 120.186 120.300 0.075 0.000 2.747 32 Y HA 0.623 5.173 4.550 -0.000 0.000 0.362 32 Y C 1.127 177.086 175.900 0.099 0.000 1.026 32 Y CA -1.139 57.005 58.100 0.074 0.000 1.135 32 Y CB 1.058 39.544 38.460 0.044 0.000 1.175 32 Y HN 0.010 nan 8.280 nan 0.000 0.643 33 G N 1.729 110.658 108.800 0.214 0.000 2.432 33 G HA2 0.705 4.665 3.960 -0.000 0.000 0.331 33 G HA3 0.705 4.665 3.960 -0.000 0.000 0.331 33 G C -1.119 173.833 174.900 0.086 0.000 1.170 33 G CA -1.058 44.127 45.100 0.143 0.000 0.943 33 G HN 0.371 nan 8.290 nan 0.000 0.483 34 L N 1.627 122.880 121.223 0.051 0.000 2.294 34 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 34 L C 0.032 176.885 176.870 -0.029 0.000 1.015 34 L CA -1.166 53.690 54.840 0.027 0.000 0.831 34 L CB 1.423 43.507 42.059 0.042 0.000 1.217 34 L HN 0.316 nan 8.230 nan 0.000 0.420 35 V N 2.924 122.822 119.914 -0.025 0.000 2.320 35 V HA 0.667 4.787 4.120 -0.000 0.000 0.265 35 V C 0.815 176.885 176.094 -0.040 0.000 1.048 35 V CA -0.252 62.017 62.300 -0.052 0.000 0.865 35 V CB 0.765 32.569 31.823 -0.032 0.000 1.043 35 V HN 0.889 nan 8.190 nan 0.000 0.474 36 A N 5.778 128.563 122.820 -0.058 0.000 2.429 36 A HA 0.549 4.869 4.320 -0.000 0.000 0.242 36 A C 0.619 178.177 177.584 -0.043 0.000 1.088 36 A CA 0.318 52.328 52.037 -0.045 0.000 0.784 36 A CB 0.538 19.503 19.000 -0.058 0.000 1.038 36 A HN 1.033 nan 8.150 nan 0.000 0.501 37 L N -1.301 119.901 121.223 -0.035 0.000 3.147 37 L HA 0.271 4.611 4.340 -0.000 0.000 0.166 37 L C -0.141 176.707 176.870 -0.036 0.000 1.146 37 L CA 0.119 54.941 54.840 -0.031 0.000 0.858 37 L CB 0.028 42.076 42.059 -0.017 0.000 1.500 37 L HN 0.584 nan 8.230 nan 0.000 0.547 38 E N 1.005 121.185 120.200 -0.033 0.000 2.149 38 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 38 E C -2.308 174.263 176.600 -0.048 0.000 0.888 38 E CA -1.462 54.914 56.400 -0.039 0.000 0.742 38 E CB 1.714 31.398 29.700 -0.027 0.000 1.164 38 E HN 0.076 nan 8.360 nan 0.000 0.422 39 P HA 0.739 nan 4.420 nan 0.000 0.280 39 P C -1.166 176.033 177.300 -0.168 0.000 1.062 39 P CA 0.149 63.197 63.100 -0.088 0.000 0.644 39 P CB 1.096 32.755 31.700 -0.068 0.000 1.693 40 A N -2.651 120.031 122.820 -0.231 0.000 5.608 40 A HA 0.395 4.715 4.320 -0.000 0.000 0.181 40 A C -1.068 176.259 177.584 -0.428 0.000 0.917 40 A CA -0.684 51.027 52.037 -0.543 0.000 0.823 40 A CB -1.047 17.588 19.000 -0.607 0.000 2.109 40 A HN 0.285 nan 8.150 nan 0.000 1.042 41 W N -0.688 120.556 121.300 -0.094 0.000 1.711 41 W HA 0.638 5.298 4.660 -0.000 0.000 0.463 41 W C 0.158 176.620 176.519 -0.094 0.000 2.053 41 W CA -0.122 57.163 57.345 -0.100 0.000 2.290 41 W CB 0.225 29.562 29.460 -0.204 0.000 1.607 41 W HN 0.702 nan 8.180 nan 0.000 0.789 42 I N 0.767 121.497 120.570 0.267 0.000 2.744 42 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 42 I C -0.146 176.022 176.117 0.085 0.000 1.530 42 I CA -0.423 60.951 61.300 0.122 0.000 1.064 42 I CB 1.150 39.194 38.000 0.073 0.000 1.429 42 I HN 0.431 nan 8.210 nan 0.000 0.425 43 T N 5.210 119.785 114.554 0.035 0.000 2.849 43 T HA 0.201 4.551 4.350 -0.000 0.000 0.289 43 T C 1.410 176.139 174.700 0.048 0.000 1.010 43 T CA 0.760 62.884 62.100 0.040 0.000 1.161 43 T CB 0.604 69.479 68.868 0.011 0.000 0.989 43 T HN 0.892 nan 8.240 nan 0.000 0.523 44 A N 3.934 126.800 122.820 0.076 0.000 1.940 44 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 44 A C 2.277 179.860 177.584 -0.003 0.000 1.176 44 A CA 1.902 53.953 52.037 0.022 0.000 0.631 44 A CB -0.699 18.319 19.000 0.030 0.000 0.814 44 A HN 0.885 nan 8.150 nan 0.000 0.446 45 Q N -0.573 119.239 119.800 0.020 0.000 1.889 45 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 45 Q C 2.243 178.238 176.000 -0.008 0.000 0.988 45 Q CA 1.922 57.726 55.803 0.003 0.000 0.861 45 Q CB -0.691 28.055 28.738 0.013 0.000 0.922 45 Q HN 0.803 nan 8.270 nan 0.000 0.425 46 Q N 0.338 120.135 119.800 -0.006 0.000 2.188 46 Q HA -0.317 4.023 4.340 -0.000 0.000 0.217 46 Q C 1.913 177.903 176.000 -0.017 0.000 1.018 46 Q CA 2.198 57.992 55.803 -0.015 0.000 0.910 46 Q CB -0.530 28.200 28.738 -0.013 0.000 0.979 46 Q HN 0.467 nan 8.270 nan 0.000 0.413 47 I N 1.052 121.614 120.570 -0.013 0.000 2.053 47 I HA -0.361 3.809 4.170 -0.000 0.000 0.236 47 I C 2.379 178.482 176.117 -0.023 0.000 1.038 47 I CA 1.938 63.227 61.300 -0.018 0.000 1.304 47 I CB -0.563 37.420 38.000 -0.028 0.000 1.023 47 I HN 0.325 nan 8.210 nan 0.000 0.395 48 E N 1.062 121.243 120.200 -0.031 0.000 2.236 48 E HA -0.326 4.024 4.350 -0.000 0.000 0.205 48 E C 2.102 178.690 176.600 -0.019 0.000 1.028 48 E CA 1.601 57.983 56.400 -0.029 0.000 0.827 48 E CB -0.830 28.851 29.700 -0.031 0.000 0.735 48 E HN 0.632 nan 8.360 nan 0.000 0.470 49 A N 2.012 124.821 122.820 -0.020 0.000 1.837 49 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 49 A C 2.574 180.147 177.584 -0.018 0.000 1.210 49 A CA 2.938 54.962 52.037 -0.022 0.000 0.632 49 A CB -1.207 17.776 19.000 -0.029 0.000 0.843 49 A HN 0.336 nan 8.150 nan 0.000 0.448 50 A N 0.567 123.377 122.820 -0.016 0.000 1.927 50 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 50 A C 2.138 179.728 177.584 0.010 0.000 1.185 50 A CA 2.954 54.988 52.037 -0.005 0.000 0.639 50 A CB -0.734 18.269 19.000 0.005 0.000 0.820 50 A HN 0.810 nan 8.150 nan 0.000 0.451 51 R N -0.205 120.302 120.500 0.011 0.000 2.122 51 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 51 R C 1.670 177.989 176.300 0.033 0.000 1.129 51 R CA 2.361 58.478 56.100 0.028 0.000 0.925 51 R CB -1.631 28.672 30.300 0.006 0.000 0.850 51 R HN 0.213 nan 8.270 nan 0.000 0.431 52 V N 1.730 121.650 119.914 0.011 0.000 2.214 52 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 52 V C 2.755 178.843 176.094 -0.009 0.000 1.051 52 V CA 2.353 64.656 62.300 0.006 0.000 1.003 52 V CB -1.442 30.377 31.823 -0.007 0.000 0.635 52 V HN 0.695 nan 8.190 nan 0.000 0.447 53 A N 0.321 123.125 122.820 -0.027 0.000 1.906 53 A HA -0.371 3.949 4.320 -0.000 0.000 0.222 53 A C 2.213 179.728 177.584 -0.115 0.000 1.282 53 A CA 3.202 55.203 52.037 -0.060 0.000 0.675 53 A CB -0.722 18.247 19.000 -0.052 0.000 0.838 53 A HN 0.494 nan 8.150 nan 0.000 0.469 54 M N -0.800 118.738 119.600 -0.103 0.000 2.180 54 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 54 M C 2.242 178.347 176.300 -0.326 0.000 1.071 54 M CA 1.996 57.133 55.300 -0.270 0.000 1.096 54 M CB -2.042 30.669 32.600 0.185 0.000 1.276 54 M HN 0.267 nan 8.290 nan 0.000 0.426 55 V N 1.350 121.314 119.914 0.082 0.000 2.257 55 V HA -0.371 3.749 4.120 -0.000 0.000 0.257 55 V C 2.655 178.805 176.094 0.094 0.000 1.077 55 V CA 2.934 65.346 62.300 0.187 0.000 1.063 55 V CB -1.388 30.502 31.823 0.112 0.000 0.664 55 V HN 0.556 nan 8.190 nan 0.000 0.450 56 R N 0.244 120.746 120.500 0.004 0.000 2.062 56 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 56 R C 2.263 178.566 176.300 0.005 0.000 1.136 56 R CA 2.330 58.435 56.100 0.010 0.000 0.948 56 R CB -1.540 28.757 30.300 -0.006 0.000 0.845 56 R HN 0.686 nan 8.270 nan 0.000 0.430 57 H N -0.478 118.436 119.070 -0.260 0.000 2.289 57 H HA -0.138 4.418 4.556 -0.000 0.000 0.294 57 H C -0.186 175.025 175.328 -0.196 0.000 1.095 57 H CA 0.992 56.865 56.048 -0.291 0.000 1.256 57 H CB -0.113 29.368 29.762 -0.467 0.000 1.359 57 H HN 0.147 nan 8.280 nan 0.000 0.487 58 F N 1.009 120.969 119.950 0.016 0.000 2.628 58 F HA -0.058 4.469 4.527 -0.000 0.000 0.346 58 F C 1.732 177.516 175.800 -0.027 0.000 1.188 58 F CA 0.257 58.203 58.000 -0.090 0.000 1.376 58 F CB 0.233 39.205 39.000 -0.048 0.000 1.104 58 F HN 0.279 nan 8.300 nan 0.000 0.616 59 R N 0.087 120.682 120.500 0.157 0.000 2.416 59 R HA 0.008 4.348 4.340 -0.000 0.000 0.207 59 R C -0.040 176.313 176.300 0.089 0.000 1.220 59 R CA 0.366 56.522 56.100 0.092 0.000 1.194 59 R CB -0.960 29.377 30.300 0.061 0.000 0.892 59 R HN 0.604 nan 8.270 nan 0.000 0.481 60 R N -3.041 117.533 120.500 0.123 0.000 3.908 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.381 60 R C 0.729 177.077 176.300 0.080 0.000 1.135 60 R CA 1.041 57.201 56.100 0.099 0.000 0.990 60 R CB -2.110 28.228 30.300 0.063 0.000 1.557 60 R HN 0.592 nan 8.270 nan 0.000 0.535 61 G N -1.359 107.487 108.800 0.077 0.000 2.625 61 G HA2 0.283 4.243 3.960 -0.000 0.000 0.215 61 G HA3 0.283 4.243 3.960 -0.000 0.000 0.215 61 G C 0.623 175.514 174.900 -0.016 0.000 1.465 61 G CA -0.020 45.098 45.100 0.031 0.000 0.567 61 G HN 0.472 nan 8.290 nan 0.000 1.088 62 G N 2.281 111.048 108.800 -0.054 0.000 2.118 62 G HA2 0.262 4.222 3.960 -0.000 0.000 0.268 62 G HA3 0.262 4.222 3.960 -0.000 0.000 0.268 62 G C 0.080 174.838 174.900 -0.237 0.000 1.006 62 G CA 0.087 45.093 45.100 -0.157 0.000 1.066 62 G HN 0.114 nan 8.290 nan 0.000 0.388 63 K N 2.739 123.023 120.400 -0.194 0.000 2.412 63 K HA 0.101 4.421 4.320 -0.000 0.000 0.284 63 K C 1.439 177.839 176.600 -0.333 0.000 1.046 63 K CA -0.142 56.033 56.287 -0.187 0.000 0.999 63 K CB 0.490 32.939 32.500 -0.085 0.000 0.941 63 K HN 0.563 nan 8.250 nan 0.000 0.474 64 I N 0.470 120.893 120.570 -0.245 0.000 3.394 64 I HA 0.163 4.333 4.170 -0.000 0.000 0.264 64 I C 1.241 177.330 176.117 -0.047 0.000 1.184 64 I CA -0.536 60.613 61.300 -0.251 0.000 0.890 64 I CB 0.305 38.291 38.000 -0.024 0.000 1.619 64 I HN 0.428 nan 8.210 nan 0.000 0.820 65 F N -0.919 118.953 119.950 -0.131 0.000 2.123 65 F HA 0.461 4.988 4.527 0.000 0.000 0.207 65 F C 0.634 176.365 175.800 -0.116 0.000 1.198 65 F CA -0.309 57.607 58.000 -0.140 0.000 1.265 65 F CB 0.924 39.802 39.000 -0.203 0.000 1.722 65 F HN 0.355 nan 8.300 nan 0.000 0.351 66 I N -1.866 118.756 120.570 0.086 0.000 3.483 66 I HA 0.185 4.355 4.170 -0.000 0.000 0.317 66 I C -0.794 175.363 176.117 0.066 0.000 1.373 66 I CA -0.581 60.717 61.300 -0.003 0.000 1.238 66 I CB 0.717 38.649 38.000 -0.114 0.000 1.085 66 I HN 0.451 nan 8.210 nan 0.000 0.387 67 R N -0.161 120.360 120.500 0.035 0.000 4.423 67 R HA 0.153 4.493 4.340 -0.000 0.000 0.239 67 R C -1.259 175.120 176.300 0.130 0.000 0.856 67 R CA -0.921 55.310 56.100 0.217 0.000 0.659 67 R CB -0.754 29.705 30.300 0.265 0.000 1.929 67 R HN 0.237 nan 8.270 nan 0.000 0.392 68 I N 1.964 122.613 120.570 0.133 0.000 2.906 68 I HA 0.060 4.230 4.170 -0.000 0.000 0.301 68 I C 0.145 176.328 176.117 0.110 0.000 1.221 68 I CA 0.504 61.875 61.300 0.118 0.000 1.435 68 I CB -0.109 37.934 38.000 0.071 0.000 1.345 68 I HN 0.344 nan 8.210 nan 0.000 0.558 69 F N 9.086 129.059 119.950 0.039 0.000 2.382 69 F HA 0.365 4.892 4.527 0.000 0.000 0.331 69 F C -1.484 174.361 175.800 0.075 0.000 1.121 69 F CA -1.872 56.153 58.000 0.042 0.000 1.183 69 F CB 0.775 39.799 39.000 0.040 0.000 1.207 69 F HN 0.448 nan 8.300 nan 0.000 0.555 70 P HA -0.030 nan 4.420 nan 0.000 0.269 70 P C 0.257 177.748 177.300 0.317 0.000 1.461 70 P CA 0.419 63.557 63.100 0.062 0.000 0.809 70 P CB -0.429 31.197 31.700 -0.124 0.000 1.503 71 D N -1.075 119.586 120.400 0.435 0.000 2.244 71 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 71 D C 0.506 176.972 176.300 0.276 0.000 1.006 71 D CA 1.691 55.903 54.000 0.354 0.000 0.888 71 D CB -0.587 40.385 40.800 0.287 0.000 0.912 71 D HN 0.211 nan 8.370 nan 0.000 0.452 72 K N 0.274 120.861 120.400 0.313 0.000 2.139 72 K HA 0.500 4.820 4.320 -0.000 0.000 0.243 72 K C -2.605 173.934 176.600 -0.103 0.000 0.983 72 K CA -1.840 54.600 56.287 0.256 0.000 0.890 72 K CB 2.043 34.850 32.500 0.513 0.000 1.090 72 K HN 0.080 nan 8.250 nan 0.000 0.445 73 P HA 0.348 nan 4.420 nan 0.000 0.308 73 P C -1.824 174.779 177.300 -1.161 0.000 1.497 73 P CA -0.679 61.858 63.100 -0.938 0.000 1.101 73 P CB 0.770 32.390 31.700 -0.135 0.000 1.095 74 Y N -0.071 120.000 120.300 -0.381 0.000 2.509 74 Y HA 0.806 5.356 4.550 -0.000 0.000 0.341 74 Y C 0.562 176.312 175.900 -0.250 0.000 1.038 74 Y CA -0.862 57.063 58.100 -0.292 0.000 1.089 74 Y CB 1.800 40.039 38.460 -0.368 0.000 1.241 74 Y HN 0.139 nan 8.280 nan 0.000 0.468 75 T N 1.226 115.747 114.554 -0.055 0.000 2.886 75 T HA 0.259 4.609 4.350 -0.000 0.000 0.292 75 T C 0.195 174.873 174.700 -0.036 0.000 1.012 75 T CA -1.257 60.810 62.100 -0.056 0.000 0.982 75 T CB 1.403 70.245 68.868 -0.043 0.000 1.018 75 T HN 0.714 nan 8.240 nan 0.000 0.451 76 K N 1.287 121.665 120.400 -0.037 0.000 2.404 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.194 76 K C 0.413 176.998 176.600 -0.024 0.000 1.023 76 K CA -0.347 55.919 56.287 -0.035 0.000 1.094 76 K CB 0.110 32.589 32.500 -0.036 0.000 0.841 76 K HN 0.380 nan 8.250 nan 0.000 0.523 77 K N -0.527 119.860 120.400 -0.022 0.000 5.342 77 K HA -0.215 4.105 4.320 -0.000 0.000 0.263 77 K C -1.871 174.722 176.600 -0.010 0.000 0.748 77 K CA 1.796 58.075 56.287 -0.014 0.000 0.857 77 K CB -2.719 29.775 32.500 -0.011 0.000 0.775 77 K HN 0.192 nan 8.250 nan 0.000 0.820 78 P HA -0.014 nan 4.420 nan 0.000 0.212 78 P C 0.949 178.245 177.300 -0.007 0.000 1.180 78 P CA 1.514 64.610 63.100 -0.007 0.000 0.770 78 P CB 0.114 31.810 31.700 -0.006 0.000 0.568 79 L N -3.072 118.146 121.223 -0.008 0.000 3.679 79 L HA 0.262 4.602 4.340 -0.000 0.000 0.342 79 L C -0.069 176.795 176.870 -0.009 0.000 1.170 79 L CA 0.015 54.850 54.840 -0.008 0.000 1.221 79 L CB 0.236 42.292 42.059 -0.005 0.000 1.654 79 L HN 0.169 nan 8.230 nan 0.000 0.628 80 E N -2.272 117.922 120.200 -0.009 0.000 1.614 80 E HA -0.013 4.337 4.350 -0.000 0.000 0.178 80 E C 0.207 176.802 176.600 -0.007 0.000 0.742 80 E CA 0.328 56.722 56.400 -0.009 0.000 1.147 80 E CB -1.926 27.769 29.700 -0.009 0.000 3.484 80 E HN -0.059 nan 8.360 nan 0.000 0.547 81 V N 1.316 121.227 119.914 -0.006 0.000 2.465 81 V HA -0.036 4.084 4.120 -0.000 0.000 0.138 81 V C 1.686 177.777 176.094 -0.004 0.000 0.715 81 V CA 1.490 63.787 62.300 -0.005 0.000 1.278 81 V CB -0.253 31.568 31.823 -0.004 0.000 0.829 81 V HN 0.458 nan 8.190 nan 0.000 0.405 82 R N -0.191 120.307 120.500 -0.004 0.000 2.917 82 R HA 0.513 4.853 4.340 -0.000 0.000 0.220 82 R C -0.908 175.390 176.300 -0.003 0.000 1.485 82 R CA -0.755 55.343 56.100 -0.003 0.000 1.037 82 R CB 0.911 31.210 30.300 -0.002 0.000 1.929 82 R HN 0.634 nan 8.270 nan 0.000 0.526 83 M N 0.552 120.151 119.600 -0.002 0.000 2.035 83 M HA 0.443 4.923 4.480 -0.000 0.000 0.286 83 M C -0.645 175.654 176.300 -0.001 0.000 0.907 83 M CA -0.875 54.424 55.300 -0.002 0.000 0.935 83 M CB 0.635 33.233 32.600 -0.002 0.000 1.557 83 M HN 0.705 nan 8.290 nan 0.000 0.426 84 G N 2.389 111.189 108.800 -0.001 0.000 3.842 84 G HA2 0.027 3.987 3.960 -0.000 0.000 0.153 84 G HA3 0.027 3.987 3.960 -0.000 0.000 0.153 84 G C 0.124 175.024 174.900 0.001 0.000 1.165 84 G CA -0.203 44.898 45.100 0.001 0.000 0.819 84 G HN 0.739 nan 8.290 nan 0.000 0.717 85 K N 0.927 121.327 120.400 0.000 0.000 2.274 85 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 85 K C 1.427 178.028 176.600 0.002 0.000 1.005 85 K CA 0.670 56.958 56.287 0.001 0.000 0.864 85 K CB 0.260 32.760 32.500 -0.000 0.000 1.013 85 K HN 0.064 nan 8.250 nan 0.000 0.519 86 G N 1.405 110.207 108.800 0.002 0.000 3.352 86 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.236 86 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.236 86 G C 0.113 175.015 174.900 0.004 0.000 1.324 86 G CA 0.551 45.653 45.100 0.004 0.000 1.404 86 G HN 0.896 nan 8.290 nan 0.000 0.542 87 K N -1.673 118.728 120.400 0.002 0.000 3.349 87 K HA -0.150 4.170 4.320 -0.000 0.000 0.310 87 K C 1.238 177.837 176.600 -0.002 0.000 1.267 87 K CA 0.556 56.844 56.287 0.000 0.000 0.920 87 K CB -1.610 30.892 32.500 0.004 0.000 1.240 87 K HN 0.660 nan 8.250 nan 0.000 0.453 88 G N 0.483 109.283 108.800 -0.000 0.000 2.902 88 G HA2 0.073 4.033 3.960 -0.000 0.000 0.240 88 G HA3 0.073 4.033 3.960 -0.000 0.000 0.240 88 G C -0.284 174.615 174.900 -0.001 0.000 1.244 88 G CA 0.765 45.865 45.100 0.001 0.000 0.862 88 G HN 0.718 nan 8.290 nan 0.000 0.603 89 N N -3.020 115.683 118.700 0.004 0.000 4.312 89 N HA -0.129 4.611 4.740 -0.000 0.000 0.332 89 N C -0.657 174.855 175.510 0.004 0.000 2.112 89 N CA 0.549 53.604 53.050 0.008 0.000 2.940 89 N CB -0.393 38.096 38.487 0.004 0.000 0.336 89 N HN 1.007 nan 8.380 nan 0.000 0.750 90 V N -0.818 119.117 119.914 0.036 0.000 2.444 90 V HA 0.641 4.761 4.120 -0.000 0.000 0.294 90 V C 0.591 176.741 176.094 0.093 0.000 1.022 90 V CA -0.353 61.977 62.300 0.049 0.000 0.850 90 V CB 1.821 33.762 31.823 0.197 0.000 0.992 90 V HN 0.872 nan 8.190 nan 0.000 0.426 91 E N 3.780 123.902 120.200 -0.130 0.000 2.467 91 E HA 0.298 4.648 4.350 -0.000 0.000 0.213 91 E C 0.803 177.249 176.600 -0.258 0.000 0.823 91 E CA 0.667 57.020 56.400 -0.077 0.000 1.233 91 E CB 1.393 31.067 29.700 -0.043 0.000 1.233 91 E HN 0.868 nan 8.360 nan 0.000 0.585 92 G N 0.611 108.993 108.800 -0.696 0.000 2.482 92 G HA2 0.561 4.521 3.960 -0.000 0.000 0.317 92 G HA3 0.561 4.521 3.960 -0.000 0.000 0.317 92 G C -1.701 172.338 174.900 -1.435 0.000 1.241 92 G CA -0.580 44.196 45.100 -0.540 0.000 0.967 92 G HN -0.035 nan 8.290 nan 0.000 0.482 93 Y N 0.608 120.954 120.300 0.077 0.000 2.346 93 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 93 Y C 0.261 176.317 175.900 0.260 0.000 0.985 93 Y CA -1.003 57.111 58.100 0.023 0.000 1.112 93 Y CB 2.202 40.635 38.460 -0.045 0.000 1.170 93 Y HN 0.609 nan 8.280 nan 0.000 0.447 94 V N -0.585 119.629 119.914 0.499 0.000 3.165 94 V HA 1.053 5.173 4.120 -0.000 0.000 0.309 94 V C -0.611 175.676 176.094 0.321 0.000 1.267 94 V CA -1.235 61.279 62.300 0.357 0.000 1.067 94 V CB 1.457 33.436 31.823 0.261 0.000 1.082 94 V HN 0.872 nan 8.190 nan 0.000 0.451 95 A N 0.162 123.117 122.820 0.224 0.000 2.256 95 A HA 0.889 5.209 4.320 -0.000 0.000 0.318 95 A C -0.543 177.162 177.584 0.202 0.000 1.103 95 A CA -0.567 51.580 52.037 0.184 0.000 0.860 95 A CB 1.444 20.503 19.000 0.098 0.000 1.182 95 A HN 1.672 nan 8.150 nan 0.000 0.501 96 V N 1.341 121.327 119.914 0.120 0.000 2.445 96 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 96 V C -0.892 175.166 176.094 -0.059 0.000 1.014 96 V CA -0.372 61.927 62.300 -0.002 0.000 0.852 96 V CB 0.976 32.805 31.823 0.009 0.000 1.021 96 V HN 0.977 nan 8.190 nan 0.000 0.435 97 V N 2.387 122.241 119.914 -0.100 0.000 2.623 97 V HA 0.705 4.825 4.120 -0.000 0.000 0.304 97 V C -0.175 175.834 176.094 -0.141 0.000 1.054 97 V CA -0.632 61.610 62.300 -0.097 0.000 0.882 97 V CB 1.820 33.604 31.823 -0.065 0.000 1.002 97 V HN 0.574 nan 8.190 nan 0.000 0.424 98 K N 2.373 122.688 120.400 -0.141 0.000 2.511 98 K HA 0.327 4.647 4.320 -0.000 0.000 0.209 98 K C -2.392 174.147 176.600 -0.102 0.000 1.301 98 K CA -0.066 56.132 56.287 -0.150 0.000 0.967 98 K CB 0.909 33.296 32.500 -0.189 0.000 1.109 98 K HN 0.648 nan 8.250 nan 0.000 0.561 99 P HA 0.246 nan 4.420 nan 0.000 0.253 99 P C -0.491 176.775 177.300 -0.056 0.000 1.599 99 P CA -0.313 62.752 63.100 -0.059 0.000 1.189 99 P CB 1.073 32.747 31.700 -0.045 0.000 1.347 100 G N 4.780 113.547 108.800 -0.054 0.000 2.704 100 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.338 100 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.338 100 G C -0.261 174.591 174.900 -0.080 0.000 0.073 100 G CA -0.224 44.843 45.100 -0.054 0.000 1.219 100 G HN 0.566 nan 8.290 nan 0.000 0.578 101 R N 1.029 121.466 120.500 -0.106 0.000 2.855 101 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 101 R C -0.220 175.934 176.300 -0.243 0.000 1.034 101 R CA -1.315 54.683 56.100 -0.170 0.000 0.944 101 R CB 1.237 31.442 30.300 -0.159 0.000 1.219 101 R HN 0.572 nan 8.270 nan 0.000 0.474 102 V N 3.885 123.551 119.914 -0.413 0.000 2.324 102 V HA 0.095 4.215 4.120 -0.000 0.000 0.244 102 V C -0.321 175.358 176.094 -0.693 0.000 1.144 102 V CA 0.267 62.127 62.300 -0.733 0.000 1.158 102 V CB -0.363 30.752 31.823 -1.181 0.000 1.254 102 V HN 0.373 nan 8.190 nan 0.000 0.492 103 M N 7.022 126.414 119.600 -0.347 0.000 2.077 103 M HA 0.402 4.882 4.480 -0.000 0.000 0.348 103 M C -0.673 175.600 176.300 -0.044 0.000 1.252 103 M CA -0.081 55.158 55.300 -0.101 0.000 1.096 103 M CB 0.664 33.241 32.600 -0.039 0.000 1.568 103 M HN 0.347 nan 8.290 nan 0.000 0.456 104 F N 2.335 122.290 119.950 0.008 0.000 2.334 104 F HA 0.305 4.832 4.527 -0.000 0.000 0.365 104 F C 0.588 176.432 175.800 0.074 0.000 1.124 104 F CA -0.470 57.557 58.000 0.044 0.000 1.166 104 F CB 0.485 39.460 39.000 -0.042 0.000 1.355 104 F HN 0.379 nan 8.300 nan 0.000 0.532 105 E N 2.857 123.208 120.200 0.251 0.000 2.489 105 E HA 0.250 4.600 4.350 -0.000 0.000 0.232 105 E C -0.052 176.511 176.600 -0.062 0.000 0.990 105 E CA -0.378 56.106 56.400 0.140 0.000 0.768 105 E CB 1.173 30.969 29.700 0.160 0.000 1.270 105 E HN 0.380 nan 8.360 nan 0.000 0.423 106 V N 1.613 121.340 119.914 -0.312 0.000 3.930 106 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 106 V C 0.962 176.269 176.094 -1.312 0.000 1.009 106 V CA 1.506 63.169 62.300 -1.061 0.000 1.018 106 V CB 1.229 32.437 31.823 -1.026 0.000 1.220 106 V HN 0.791 nan 8.190 nan 0.000 0.448 107 A N -0.901 121.035 122.820 -1.473 0.000 2.734 107 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 107 A C 1.523 178.723 177.584 -0.639 0.000 2.545 107 A CA 0.820 52.249 52.037 -1.013 0.000 1.733 107 A CB -1.460 16.754 19.000 -1.311 0.000 0.273 107 A HN 2.655 nan 8.150 nan 0.000 0.538 108 G N -0.980 107.627 108.800 -0.321 0.000 2.291 108 G HA2 0.047 4.007 3.960 -0.000 0.000 0.271 108 G HA3 0.047 4.007 3.960 -0.000 0.000 0.271 108 G C 0.657 175.596 174.900 0.065 0.000 1.099 108 G CA 0.649 45.816 45.100 0.112 0.000 0.919 108 G HN 1.607 nan 8.290 nan 0.000 0.496 109 V N 0.205 120.233 119.914 0.190 0.000 3.650 109 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 109 V C 1.917 178.030 176.094 0.031 0.000 1.281 109 V CA 1.897 64.236 62.300 0.065 0.000 1.120 109 V CB -0.299 31.623 31.823 0.165 0.000 0.856 109 V HN 1.130 nan 8.190 nan 0.000 0.443 110 T N 2.039 116.580 114.554 -0.022 0.000 3.558 110 T HA -0.179 4.171 4.350 -0.000 0.000 0.391 110 T C -0.120 174.542 174.700 -0.064 0.000 0.766 110 T CA 1.167 63.213 62.100 -0.090 0.000 1.951 110 T CB -1.032 67.810 68.868 -0.043 0.000 1.743 110 T HN 0.631 nan 8.240 nan 0.000 0.688 111 E N -0.475 119.685 120.200 -0.067 0.000 2.389 111 E HA 0.202 4.552 4.350 -0.000 0.000 0.281 111 E C 0.392 177.003 176.600 0.018 0.000 1.072 111 E CA -0.674 55.716 56.400 -0.018 0.000 0.845 111 E CB 0.811 30.519 29.700 0.013 0.000 1.239 111 E HN 0.310 nan 8.360 nan 0.000 0.434 112 E N 0.581 120.794 120.200 0.021 0.000 2.510 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 112 E C 1.024 177.680 176.600 0.092 0.000 1.072 112 E CA 1.163 57.590 56.400 0.046 0.000 0.883 112 E CB -0.111 29.609 29.700 0.033 0.000 0.818 112 E HN 0.374 nan 8.360 nan 0.000 0.548 113 Q N 0.821 120.677 119.800 0.094 0.000 1.965 113 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 113 Q C 2.383 178.490 176.000 0.179 0.000 0.981 113 Q CA 1.571 57.439 55.803 0.109 0.000 0.834 113 Q CB -0.391 28.344 28.738 -0.004 0.000 0.900 113 Q HN 0.433 nan 8.270 nan 0.000 0.426 114 A N 1.722 124.710 122.820 0.280 0.000 1.927 114 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 114 A C 2.079 179.860 177.584 0.328 0.000 1.185 114 A CA 1.827 54.196 52.037 0.553 0.000 0.639 114 A CB -0.825 18.504 19.000 0.548 0.000 0.820 114 A HN 0.462 nan 8.150 nan 0.000 0.451 115 M N -0.304 119.419 119.600 0.206 0.000 2.539 115 M HA -0.232 4.248 4.480 -0.000 0.000 0.265 115 M C 1.821 178.211 176.300 0.150 0.000 1.064 115 M CA 2.603 57.990 55.300 0.146 0.000 1.077 115 M CB -1.370 31.285 32.600 0.091 0.000 1.246 115 M HN 0.491 nan 8.290 nan 0.000 0.470 116 E N 0.220 120.512 120.200 0.153 0.000 2.119 116 E HA -0.269 4.081 4.350 -0.000 0.000 0.221 116 E C 2.018 178.674 176.600 0.095 0.000 1.062 116 E CA 2.269 58.743 56.400 0.124 0.000 0.894 116 E CB -0.820 28.990 29.700 0.183 0.000 0.785 116 E HN 0.695 nan 8.360 nan 0.000 0.472 117 A N 1.058 124.008 122.820 0.216 0.000 1.869 117 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 117 A C 2.487 180.081 177.584 0.016 0.000 1.203 117 A CA 2.286 54.352 52.037 0.047 0.000 0.638 117 A CB -1.047 17.831 19.000 -0.203 0.000 0.831 117 A HN 0.242 nan 8.150 nan 0.000 0.450 118 L N -1.232 120.047 121.223 0.093 0.000 1.943 118 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 118 L C 2.621 179.535 176.870 0.074 0.000 1.074 118 L CA 1.986 56.887 54.840 0.101 0.000 0.759 118 L CB -0.915 41.233 42.059 0.149 0.000 0.888 118 L HN 0.567 nan 8.230 nan 0.000 0.433 119 R N 0.651 121.201 120.500 0.084 0.000 2.327 119 R HA -0.312 4.028 4.340 -0.000 0.000 0.239 119 R C 2.100 178.463 176.300 0.104 0.000 1.085 119 R CA 2.904 59.051 56.100 0.078 0.000 0.890 119 R CB -0.773 29.561 30.300 0.058 0.000 0.983 119 R HN 0.446 nan 8.270 nan 0.000 0.419 120 I N -0.051 120.575 120.570 0.094 0.000 2.400 120 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 120 I C 2.746 178.897 176.117 0.057 0.000 1.109 120 I CA 0.784 62.187 61.300 0.171 0.000 1.425 120 I CB -0.523 37.569 38.000 0.154 0.000 1.094 120 I HN 0.422 nan 8.210 nan 0.000 0.425 121 A N 1.452 124.280 122.820 0.014 0.000 1.944 121 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 121 A C 2.327 179.893 177.584 -0.030 0.000 1.237 121 A CA 2.681 54.708 52.037 -0.016 0.000 0.668 121 A CB -1.573 17.428 19.000 0.001 0.000 0.830 121 A HN 0.498 nan 8.150 nan 0.000 0.471 122 G N -1.538 107.263 108.800 0.002 0.000 2.439 122 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 122 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 122 G C 1.276 176.154 174.900 -0.037 0.000 1.199 122 G CA 1.329 46.424 45.100 -0.008 0.000 0.807 122 G HN 0.954 nan 8.290 nan 0.000 0.537 123 H N 1.271 120.338 119.070 -0.005 0.000 2.421 123 H HA -0.262 4.294 4.556 -0.000 0.000 0.287 123 H C 2.046 177.369 175.328 -0.009 0.000 1.129 123 H CA 2.490 58.534 56.048 -0.007 0.000 1.179 123 H CB -0.288 29.468 29.762 -0.011 0.000 1.352 123 H HN 0.430 nan 8.280 nan 0.000 0.488 124 K N 0.746 120.733 120.400 -0.689 0.000 1.986 124 K HA -0.063 4.257 4.320 -0.000 0.000 0.215 124 K C 1.613 178.066 176.600 -0.246 0.000 1.033 124 K CA 0.839 56.781 56.287 -0.574 0.000 0.962 124 K CB -0.431 31.855 32.500 -0.355 0.000 0.755 124 K HN 0.394 nan 8.250 nan 0.000 0.444 125 L N 0.171 121.305 121.223 -0.148 0.000 4.797 125 L HA -0.285 4.055 4.340 -0.000 0.000 0.053 125 L C -1.392 175.441 176.870 -0.062 0.000 2.296 125 L CA 1.961 56.755 54.840 -0.078 0.000 1.953 125 L CB -1.168 40.863 42.059 -0.046 0.000 2.428 125 L HN 0.486 nan 8.230 nan 0.000 0.767 126 P HA 0.271 nan 4.420 nan 0.000 0.303 126 P C -0.723 176.567 177.300 -0.016 0.000 1.524 126 P CA 0.222 63.309 63.100 -0.022 0.000 1.267 126 P CB 0.795 32.495 31.700 0.002 0.000 1.596 127 I N -4.246 116.311 120.570 -0.020 0.000 3.114 127 I HA 0.378 4.548 4.170 -0.000 0.000 0.329 127 I C -1.273 174.845 176.117 0.001 0.000 1.544 127 I CA -1.495 59.800 61.300 -0.008 0.000 0.979 127 I CB -0.019 37.976 38.000 -0.008 0.000 1.186 127 I HN -0.428 nan 8.210 nan 0.000 0.439 128 K N 0.815 121.217 120.400 0.003 0.000 2.227 128 K HA 0.788 5.108 4.320 -0.000 0.000 0.280 128 K C -0.945 175.657 176.600 0.002 0.000 1.041 128 K CA -0.003 56.289 56.287 0.009 0.000 0.905 128 K CB 1.074 33.576 32.500 0.004 0.000 1.068 128 K HN 0.909 nan 8.250 nan 0.000 0.470 129 T N -0.482 114.078 114.554 0.011 0.000 2.733 129 T HA 0.402 4.752 4.350 -0.000 0.000 0.312 129 T C -1.223 173.486 174.700 0.015 0.000 1.590 129 T CA -1.129 60.975 62.100 0.006 0.000 1.005 129 T CB 1.707 70.577 68.868 0.003 0.000 1.528 129 T HN 0.453 nan 8.240 nan 0.000 0.496 130 K N -0.237 120.169 120.400 0.011 0.000 2.213 130 K HA 0.844 5.164 4.320 -0.000 0.000 0.254 130 K C -1.501 175.111 176.600 0.019 0.000 1.062 130 K CA -1.086 55.212 56.287 0.017 0.000 0.884 130 K CB 2.203 34.710 32.500 0.011 0.000 1.437 130 K HN 0.740 nan 8.250 nan 0.000 0.464 131 I N 0.746 121.331 120.570 0.025 0.000 3.095 131 I HA 0.426 4.596 4.170 -0.000 0.000 0.310 131 I C -0.534 175.602 176.117 0.032 0.000 1.196 131 I CA -0.787 60.533 61.300 0.034 0.000 0.985 131 I CB 2.368 40.401 38.000 0.054 0.000 1.250 131 I HN 0.647 nan 8.210 nan 0.000 0.446 132 V N -0.046 119.892 119.914 0.040 0.000 3.427 132 V HA 0.567 4.687 4.120 -0.000 0.000 0.317 132 V C -1.934 174.189 176.094 0.048 0.000 1.808 132 V CA -1.049 61.273 62.300 0.036 0.000 0.935 132 V CB 1.370 33.209 31.823 0.027 0.000 0.937 132 V HN 0.897 nan 8.190 nan 0.000 0.484 133 R N 0.984 121.510 120.500 0.043 0.000 2.643 133 R HA 0.671 5.011 4.340 -0.000 0.000 0.269 133 R C -0.822 175.513 176.300 0.058 0.000 1.037 133 R CA -0.498 55.636 56.100 0.055 0.000 0.894 133 R CB 1.959 32.279 30.300 0.033 0.000 1.238 133 R HN 1.091 nan 8.270 nan 0.000 0.459 134 R N 0.744 121.290 120.500 0.076 0.000 2.734 134 R HA 0.246 4.586 4.340 -0.000 0.000 0.266 134 R C -0.806 175.540 176.300 0.077 0.000 1.044 134 R CA 0.607 56.754 56.100 0.077 0.000 1.128 134 R CB 0.203 30.553 30.300 0.084 0.000 1.010 134 R HN 0.708 nan 8.270 nan 0.000 0.461 135 D N 1.743 122.190 120.400 0.080 0.000 3.888 135 D HA 0.245 4.885 4.640 -0.000 0.000 0.271 135 D C -0.823 175.525 176.300 0.080 0.000 1.399 135 D CA 0.394 54.441 54.000 0.079 0.000 0.775 135 D CB 0.885 41.718 40.800 0.054 0.000 1.356 135 D HN 0.651 nan 8.370 nan 0.000 0.753 136 A N -0.083 122.803 122.820 0.110 0.000 2.504 136 A HA 0.202 4.522 4.320 -0.000 0.000 0.233 136 A C 0.498 178.195 177.584 0.189 0.000 1.079 136 A CA -0.028 52.074 52.037 0.108 0.000 1.080 136 A CB -0.080 18.965 19.000 0.075 0.000 1.144 136 A HN 0.167 nan 8.150 nan 0.000 0.491 137 Y N 1.136 121.451 120.300 0.026 0.000 2.796 137 Y HA -0.357 4.193 4.550 -0.000 0.000 0.472 137 Y C -0.993 174.926 175.900 0.031 0.000 1.126 137 Y CA 2.560 60.677 58.100 0.028 0.000 2.780 137 Y CB -0.696 37.772 38.460 0.014 0.000 1.152 137 Y HN 0.560 nan 8.280 nan 0.000 0.616 138 D N 0.097 120.548 120.400 0.086 0.000 2.526 138 D HA 0.119 4.759 4.640 -0.000 0.000 0.123 138 D C -1.779 174.493 176.300 -0.046 0.000 0.757 138 D CA -0.066 53.901 54.000 -0.056 0.000 1.317 138 D CB -0.272 40.429 40.800 -0.164 0.000 5.040 138 D HN 0.474 nan 8.370 nan 0.000 0.754 139 E N 0.714 120.978 120.200 0.106 0.000 2.158 139 E HA 0.749 5.099 4.350 -0.000 0.000 0.271 139 E C -0.676 175.941 176.600 0.027 0.000 0.911 139 E CA -0.491 55.986 56.400 0.128 0.000 0.767 139 E CB 1.935 31.719 29.700 0.140 0.000 1.120 139 E HN 0.501 nan 8.360 nan 0.000 0.405 140 A N 3.446 126.276 122.820 0.015 0.000 2.373 140 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 140 A C 0.015 177.605 177.584 0.010 0.000 1.171 140 A CA -0.594 51.442 52.037 -0.002 0.000 0.922 140 A CB 0.683 19.672 19.000 -0.018 0.000 1.400 140 A HN 0.655 nan 8.150 nan 0.000 0.474 141 Q N 0.000 119.803 119.800 0.006 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 141 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481