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 3iqa_1_A DATA FIRST_RESID 43 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFKAPLVA DATA SEQUENCE AVLHQNPLTH LDKLITYTSD DIRSISPVAQ QHVQTGMTIG QLCDAAIRYS DATA SEQUENCE DGTAANLLLA DLGGPGGGTA AFTGYLRSLG DTVSRLDAEE PELNRDPPGD DATA SEQUENCE ERDTTTPHAI ALVLQQLVLG NALPPDKRAL LTDWMARNTT GAKRIRAGFP DATA SEQUENCE ADWKVIDKTG TGDYGRANDI AVVWSPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.195 176.300 -0.174 0.000 2.045 43 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 43 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 44 L N 3.685 124.784 121.223 -0.206 0.000 2.027 44 L HA 0.212 4.568 4.340 0.027 0.000 0.206 44 L C 2.270 178.858 176.870 -0.469 0.000 1.074 44 L CA 2.554 57.145 54.840 -0.414 0.000 0.745 44 L CB -0.763 41.108 42.059 -0.314 0.000 0.898 44 L HN 0.686 nan 8.230 nan 0.000 0.433 45 A N -0.986 121.776 122.820 -0.097 0.000 1.902 45 A HA -0.231 4.105 4.320 0.027 0.000 0.217 45 A C 2.010 179.613 177.584 0.031 0.000 1.181 45 A CA 1.928 54.044 52.037 0.132 0.000 0.623 45 A CB -0.751 18.410 19.000 0.269 0.000 0.818 45 A HN 0.485 nan 8.150 nan 0.000 0.443 46 D N -0.617 119.764 120.400 -0.033 0.000 2.144 46 D HA -0.113 4.543 4.640 0.027 0.000 0.199 46 D C 2.204 178.447 176.300 -0.096 0.000 0.984 46 D CA 0.823 54.803 54.000 -0.033 0.000 0.834 46 D CB -0.257 40.520 40.800 -0.039 0.000 0.955 46 D HN 0.271 nan 8.370 nan 0.000 0.465 47 R N 0.015 120.383 120.500 -0.220 0.000 2.066 47 R HA -0.072 4.284 4.340 0.027 0.000 0.232 47 R C 2.345 178.508 176.300 -0.229 0.000 1.131 47 R CA 0.549 56.492 56.100 -0.262 0.000 0.955 47 R CB -0.882 29.180 30.300 -0.397 0.000 0.851 47 R HN 0.257 nan 8.270 nan 0.000 0.432 48 F N 1.042 120.806 119.950 -0.310 0.000 2.126 48 F HA -0.111 4.432 4.527 0.025 0.000 0.299 48 F C 2.590 178.165 175.800 -0.375 0.000 1.096 48 F CA 0.911 58.593 58.000 -0.531 0.000 1.255 48 F CB -1.153 37.103 39.000 -1.240 0.000 0.997 48 F HN 0.062 nan 8.300 nan 0.000 0.479 49 A N -0.283 122.511 122.820 -0.044 0.000 1.933 49 A HA -0.188 4.148 4.320 0.027 0.000 0.218 49 A C 2.168 179.805 177.584 0.088 0.000 1.175 49 A CA 1.652 53.765 52.037 0.127 0.000 0.628 49 A CB -0.748 18.363 19.000 0.186 0.000 0.814 49 A HN 0.434 nan 8.150 nan 0.000 0.444 50 E N -0.117 120.106 120.200 0.039 0.000 2.051 50 E HA -0.163 4.203 4.350 0.027 0.000 0.192 50 E C 1.943 178.585 176.600 0.070 0.000 0.991 50 E CA 1.223 57.643 56.400 0.034 0.000 0.799 50 E CB -0.316 29.382 29.700 -0.003 0.000 0.748 50 E HN 0.631 nan 8.360 nan 0.000 0.449 51 L N 1.024 122.308 121.223 0.102 0.000 2.042 51 L HA -0.231 4.125 4.340 0.027 0.000 0.210 51 L C 2.372 179.403 176.870 0.269 0.000 1.076 51 L CA 1.295 56.264 54.840 0.215 0.000 0.749 51 L CB -0.453 41.721 42.059 0.192 0.000 0.893 51 L HN 0.167 nan 8.230 nan 0.000 0.432 52 E N -0.110 120.201 120.200 0.185 0.000 2.077 52 E HA -0.221 4.145 4.350 0.027 0.000 0.193 52 E C 2.357 179.052 176.600 0.158 0.000 0.989 52 E CA 1.051 57.564 56.400 0.189 0.000 0.800 52 E CB -0.045 29.773 29.700 0.195 0.000 0.746 52 E HN 0.463 nan 8.360 nan 0.000 0.452 53 R N 0.417 120.985 120.500 0.113 0.000 2.092 53 R HA -0.067 4.289 4.340 0.027 0.000 0.231 53 R C 2.468 178.785 176.300 0.029 0.000 1.119 53 R CA 0.940 57.080 56.100 0.067 0.000 0.970 53 R CB -0.248 30.079 30.300 0.045 0.000 0.864 53 R HN 0.044 nan 8.270 nan 0.000 0.440 54 R N 0.187 120.689 120.500 0.003 0.000 2.091 54 R HA -0.163 4.193 4.340 0.027 0.000 0.238 54 R C 0.854 176.982 176.300 -0.287 0.000 1.136 54 R CA 1.631 57.626 56.100 -0.176 0.000 0.959 54 R CB -0.011 30.122 30.300 -0.278 0.000 0.856 54 R HN 0.263 nan 8.270 nan 0.000 0.437 55 Y N -0.146 120.173 120.300 0.032 0.000 2.485 55 Y HA 0.159 4.724 4.550 0.024 0.000 0.260 55 Y C -0.187 175.739 175.900 0.043 0.000 1.173 55 Y CA -0.175 57.946 58.100 0.035 0.000 1.252 55 Y CB 0.391 38.873 38.460 0.036 0.000 1.123 55 Y HN 0.140 nan 8.280 nan 0.000 0.524 56 D N 1.062 121.547 120.400 0.143 0.000 2.740 56 D HA -0.169 4.487 4.640 0.027 0.000 0.231 56 D C -0.349 176.033 176.300 0.137 0.000 1.194 56 D CA 0.838 54.906 54.000 0.114 0.000 0.673 56 D CB -0.725 40.124 40.800 0.082 0.000 0.995 56 D HN 0.405 nan 8.370 nan 0.000 0.411 57 A N 1.551 124.467 122.820 0.160 0.000 2.485 57 A HA 0.824 5.160 4.320 0.027 0.000 0.292 57 A C -0.338 177.341 177.584 0.159 0.000 1.147 57 A CA -0.763 51.368 52.037 0.156 0.000 0.750 57 A CB 1.598 20.694 19.000 0.159 0.000 1.331 57 A HN 0.263 nan 8.150 nan 0.000 0.419 58 R N 0.395 121.000 120.500 0.174 0.000 2.387 58 R HA 0.623 4.978 4.340 0.027 0.000 0.314 58 R C -1.915 174.584 176.300 0.331 0.000 0.958 58 R CA -0.535 55.700 56.100 0.225 0.000 0.846 58 R CB 1.129 31.515 30.300 0.144 0.000 1.147 58 R HN 0.654 nan 8.270 nan 0.000 0.447 59 L N 3.275 124.692 121.223 0.324 0.000 2.362 59 L HA 0.702 5.058 4.340 0.027 0.000 0.275 59 L C -0.891 176.099 176.870 0.201 0.000 0.998 59 L CA -0.109 54.836 54.840 0.175 0.000 0.820 59 L CB 2.142 44.234 42.059 0.055 0.000 1.270 59 L HN 0.719 nan 8.230 nan 0.000 0.415 60 G N 4.170 112.841 108.800 -0.215 0.000 2.530 60 G HA2 0.651 4.627 3.960 0.027 0.000 0.316 60 G HA3 0.651 4.627 3.960 0.027 0.000 0.316 60 G C -1.833 172.887 174.900 -0.301 0.000 1.298 60 G CA -0.482 44.468 45.100 -0.250 0.000 0.948 60 G HN 0.538 nan 8.290 nan 0.000 0.486 61 V N 2.065 121.872 119.914 -0.178 0.000 2.686 61 V HA 0.559 4.695 4.120 0.027 0.000 0.306 61 V C -1.511 174.592 176.094 0.016 0.000 1.065 61 V CA -0.839 61.342 62.300 -0.200 0.000 0.894 61 V CB 1.781 33.293 31.823 -0.519 0.000 1.004 61 V HN 0.758 nan 8.190 nan 0.000 0.424 62 Y N 3.538 123.776 120.300 -0.104 0.000 2.396 62 Y HA 0.730 5.295 4.550 0.026 0.000 0.332 62 Y C -0.997 174.885 175.900 -0.030 0.000 1.034 62 Y CA -0.707 57.354 58.100 -0.065 0.000 1.057 62 Y CB 2.174 40.596 38.460 -0.064 0.000 1.220 62 Y HN 0.395 nan 8.280 nan 0.000 0.440 63 V N 8.418 128.019 119.914 -0.522 0.000 2.407 63 V HA 0.427 4.563 4.120 0.027 0.000 0.291 63 V C -2.369 173.350 176.094 -0.625 0.000 1.018 63 V CA -2.172 59.916 62.300 -0.353 0.000 0.842 63 V CB 1.551 33.288 31.823 -0.143 0.000 0.996 63 V HN 0.644 nan 8.190 nan 0.000 0.426 64 P HA 0.193 nan 4.420 nan 0.000 0.269 64 P C -0.137 177.104 177.300 -0.098 0.000 1.209 64 P CA 0.069 63.054 63.100 -0.192 0.000 0.776 64 P CB 0.573 32.321 31.700 0.080 0.000 0.876 65 A N 2.313 125.098 122.820 -0.058 0.000 2.483 65 A HA 0.443 4.779 4.320 0.027 0.000 0.238 65 A C 0.875 178.468 177.584 0.015 0.000 1.070 65 A CA 0.620 52.653 52.037 -0.006 0.000 0.770 65 A CB -0.607 18.398 19.000 0.008 0.000 1.008 65 A HN 0.659 nan 8.150 nan 0.000 0.497 66 T N -0.770 113.803 114.554 0.032 0.000 2.644 66 T HA 0.609 4.975 4.350 0.027 0.000 0.253 66 T C 1.546 176.250 174.700 0.007 0.000 0.910 66 T CA 0.190 62.288 62.100 -0.003 0.000 1.066 66 T CB 0.442 69.290 68.868 -0.033 0.000 1.484 66 T HN 1.086 nan 8.240 nan 0.000 0.560 67 G N 0.822 109.616 108.800 -0.009 0.000 2.586 67 G HA2 -0.177 3.799 3.960 0.027 0.000 0.218 67 G HA3 -0.177 3.799 3.960 0.027 0.000 0.218 67 G C 1.388 176.303 174.900 0.024 0.000 1.216 67 G CA 2.101 47.203 45.100 0.004 0.000 0.786 67 G HN 1.184 nan 8.290 nan 0.000 0.583 68 T N -2.496 112.086 114.554 0.045 0.000 3.043 68 T HA 0.306 4.672 4.350 0.027 0.000 0.272 68 T C 0.687 175.427 174.700 0.067 0.000 0.990 68 T CA 0.666 62.797 62.100 0.052 0.000 0.897 68 T CB 0.345 69.246 68.868 0.054 0.000 1.111 68 T HN 0.521 nan 8.240 nan 0.000 0.529 69 T N 0.612 115.221 114.554 0.092 0.000 2.797 69 T HA 0.812 5.178 4.350 0.027 0.000 0.279 69 T C 0.214 174.945 174.700 0.053 0.000 0.991 69 T CA -0.673 61.481 62.100 0.090 0.000 0.979 69 T CB 1.612 70.576 68.868 0.159 0.000 0.943 69 T HN 0.393 nan 8.240 nan 0.000 0.444 70 A N 2.708 125.542 122.820 0.024 0.000 2.366 70 A HA 0.697 5.033 4.320 0.027 0.000 0.249 70 A C 0.990 178.554 177.584 -0.033 0.000 1.084 70 A CA -0.393 51.645 52.037 0.002 0.000 0.794 70 A CB -0.538 18.464 19.000 0.002 0.000 1.034 70 A HN 1.577 nan 8.150 nan 0.000 0.491 71 A N 1.017 123.794 122.820 -0.071 0.000 2.540 71 A HA 0.426 4.762 4.320 0.027 0.000 0.239 71 A C 0.061 177.539 177.584 -0.177 0.000 1.061 71 A CA 0.178 52.094 52.037 -0.203 0.000 0.758 71 A CB -0.457 18.408 19.000 -0.224 0.000 0.991 71 A HN 0.663 nan 8.150 nan 0.000 0.502 72 I N 2.376 122.799 120.570 -0.246 0.000 2.331 72 I HA 0.334 4.520 4.170 0.027 0.000 0.292 72 I C 0.243 176.278 176.117 -0.137 0.000 0.998 72 I CA 0.029 61.263 61.300 -0.110 0.000 1.267 72 I CB 1.088 39.065 38.000 -0.039 0.000 1.386 72 I HN 0.837 nan 8.210 nan 0.000 0.476 73 E N 6.818 127.049 120.200 0.051 0.000 2.278 73 E HA 0.414 4.780 4.350 0.027 0.000 0.272 73 E C -1.732 175.003 176.600 0.226 0.000 0.890 73 E CA -0.947 55.544 56.400 0.152 0.000 0.770 73 E CB 2.235 32.059 29.700 0.207 0.000 1.212 73 E HN 0.533 nan 8.360 nan 0.000 0.415 74 Y N 2.642 122.952 120.300 0.017 0.000 2.332 74 Y HA 0.308 4.874 4.550 0.027 0.000 0.325 74 Y C -0.079 175.823 175.900 0.003 0.000 1.054 74 Y CA -0.684 57.416 58.100 -0.000 0.000 1.119 74 Y CB 1.356 39.736 38.460 -0.133 0.000 1.168 74 Y HN 0.751 nan 8.280 nan 0.000 0.439 75 R N 2.732 123.059 120.500 -0.287 0.000 3.610 75 R HA -0.288 4.068 4.340 0.027 0.000 0.274 75 R C 0.940 177.287 176.300 0.078 0.000 1.123 75 R CA 0.751 56.788 56.100 -0.105 0.000 0.747 75 R CB -1.657 28.629 30.300 -0.023 0.000 1.149 75 R HN 0.683 nan 8.270 nan 0.000 0.471 76 A N 0.322 123.182 122.820 0.067 0.000 2.121 76 A HA -0.121 4.215 4.320 0.027 0.000 0.218 76 A C 1.337 178.966 177.584 0.076 0.000 1.154 76 A CA 1.278 53.371 52.037 0.094 0.000 0.679 76 A CB 0.098 19.193 19.000 0.157 0.000 0.795 76 A HN 0.310 nan 8.150 nan 0.000 0.458 77 D N -0.089 120.352 120.400 0.067 0.000 2.395 77 D HA 0.093 4.749 4.640 0.027 0.000 0.213 77 D C -0.172 176.138 176.300 0.016 0.000 1.110 77 D CA 0.001 54.024 54.000 0.038 0.000 0.835 77 D CB 0.260 41.079 40.800 0.033 0.000 0.965 77 D HN 0.574 nan 8.370 nan 0.000 0.505 78 E N 1.196 121.428 120.200 0.054 0.000 2.354 78 E HA 0.222 4.588 4.350 0.027 0.000 0.269 78 E C 0.266 176.858 176.600 -0.013 0.000 1.036 78 E CA -0.290 56.093 56.400 -0.028 0.000 0.876 78 E CB 1.497 31.139 29.700 -0.096 0.000 1.009 78 E HN -0.098 nan 8.360 nan 0.000 0.416 79 R N 2.080 122.493 120.500 -0.146 0.000 2.442 79 R HA 0.262 4.618 4.340 0.027 0.000 0.291 79 R C -0.713 175.415 176.300 -0.287 0.000 1.069 79 R CA 0.235 56.260 56.100 -0.124 0.000 1.022 79 R CB 0.335 30.558 30.300 -0.128 0.000 0.976 79 R HN 0.312 nan 8.270 nan 0.000 0.443 80 F N 0.261 120.150 119.950 -0.102 0.000 2.576 80 F HA 0.390 4.933 4.527 0.027 0.000 0.313 80 F C 0.327 176.074 175.800 -0.089 0.000 1.078 80 F CA -1.119 56.834 58.000 -0.078 0.000 0.921 80 F CB 1.492 40.455 39.000 -0.061 0.000 1.232 80 F HN 0.522 nan 8.300 nan 0.000 0.459 81 A N 2.441 125.344 122.820 0.138 0.000 2.567 81 A HA 0.096 4.432 4.320 0.027 0.000 0.240 81 A C 1.003 178.682 177.584 0.158 0.000 1.053 81 A CA 0.065 52.177 52.037 0.124 0.000 0.755 81 A CB -0.336 18.743 19.000 0.132 0.000 0.978 81 A HN 0.868 nan 8.150 nan 0.000 0.507 82 F N 1.787 121.809 119.950 0.121 0.000 2.087 82 F HA -0.273 4.269 4.527 0.025 0.000 0.299 82 F C 2.044 177.936 175.800 0.153 0.000 1.100 82 F CA 1.790 59.880 58.000 0.149 0.000 1.226 82 F CB -0.494 38.599 39.000 0.155 0.000 0.983 82 F HN 0.764 nan 8.300 nan 0.000 0.479 83 C N -1.401 118.105 119.300 0.344 0.000 0.168 83 C HA -0.330 4.146 4.460 0.027 0.000 0.017 83 C C 2.138 177.338 174.990 0.350 0.000 0.171 83 C CA 0.267 59.439 59.018 0.258 0.000 0.499 83 C CB -1.698 26.145 27.740 0.171 0.000 3.212 83 C HN 0.471 nan 8.230 nan 0.000 1.118 84 S N 0.918 116.755 115.700 0.228 0.000 2.603 84 S HA -0.067 4.419 4.470 0.027 0.000 0.229 84 S C 1.616 176.239 174.600 0.038 0.000 0.972 84 S CA 1.408 59.685 58.200 0.128 0.000 0.935 84 S CB -0.464 62.751 63.200 0.025 0.000 0.769 84 S HN 0.978 nan 8.310 nan 0.000 0.536 85 T N 0.656 115.329 114.554 0.198 0.000 2.929 85 T HA -0.148 4.218 4.350 0.027 0.000 0.271 85 T C 1.576 176.394 174.700 0.197 0.000 1.085 85 T CA 0.967 63.189 62.100 0.204 0.000 1.125 85 T CB -0.886 68.153 68.868 0.286 0.000 0.874 85 T HN 0.597 nan 8.240 nan 0.000 0.494 86 F N 1.842 121.797 119.950 0.008 0.000 2.333 86 F HA 0.243 4.786 4.527 0.027 0.000 0.300 86 F C 1.908 177.603 175.800 -0.175 0.000 1.083 86 F CA 0.308 58.112 58.000 -0.328 0.000 1.395 86 F CB -0.521 37.821 39.000 -1.096 0.000 1.056 86 F HN 0.040 nan 8.300 nan 0.000 0.529 87 K N 0.983 120.801 120.400 -0.970 0.000 2.283 87 K HA -0.000 4.336 4.320 0.027 0.000 0.202 87 K C 2.380 178.805 176.600 -0.292 0.000 1.048 87 K CA 0.852 56.652 56.287 -0.811 0.000 0.948 87 K CB -0.357 31.728 32.500 -0.692 0.000 0.742 87 K HN 0.434 nan 8.250 nan 0.000 0.458 88 A N 2.380 125.133 122.820 -0.111 0.000 1.832 88 A HA -0.080 4.256 4.320 0.027 0.000 0.214 88 A C -0.540 177.109 177.584 0.109 0.000 1.200 88 A CA 1.067 53.121 52.037 0.029 0.000 0.610 88 A CB -1.463 17.587 19.000 0.084 0.000 0.842 88 A HN 0.136 nan 8.150 nan 0.000 0.444 89 P HA -0.110 nan 4.420 nan 0.000 0.222 89 P C 1.544 179.024 177.300 0.300 0.000 1.147 89 P CA 0.827 64.112 63.100 0.308 0.000 0.790 89 P CB -0.136 31.793 31.700 0.383 0.000 0.780 90 L N 0.114 121.519 121.223 0.304 0.000 2.027 90 L HA -0.101 4.255 4.340 0.027 0.000 0.206 90 L C 2.357 179.237 176.870 0.016 0.000 1.074 90 L CA 1.777 56.735 54.840 0.196 0.000 0.745 90 L CB -1.308 40.715 42.059 -0.060 0.000 0.898 90 L HN -0.237 nan 8.230 nan 0.000 0.433 91 V N 0.316 120.214 119.914 -0.027 0.000 2.407 91 V HA -0.291 3.845 4.120 0.027 0.000 0.248 91 V C 2.826 178.940 176.094 0.034 0.000 1.055 91 V CA 1.588 63.878 62.300 -0.016 0.000 1.049 91 V CB -1.385 30.421 31.823 -0.028 0.000 0.662 91 V HN 0.631 nan 8.190 nan 0.000 0.455 92 A N 0.011 122.852 122.820 0.036 0.000 1.902 92 A HA -0.125 4.211 4.320 0.027 0.000 0.217 92 A C 2.456 179.890 177.584 -0.250 0.000 1.181 92 A CA 2.087 54.135 52.037 0.018 0.000 0.623 92 A CB -0.811 18.276 19.000 0.145 0.000 0.818 92 A HN 0.568 nan 8.150 nan 0.000 0.443 93 A N -0.545 121.915 122.820 -0.600 0.000 1.883 93 A HA -0.049 4.287 4.320 0.027 0.000 0.217 93 A C 2.259 179.686 177.584 -0.261 0.000 1.186 93 A CA 1.965 53.479 52.037 -0.871 0.000 0.624 93 A CB -1.035 17.574 19.000 -0.653 0.000 0.822 93 A HN 0.412 nan 8.150 nan 0.000 0.444 94 V N 0.131 119.985 119.914 -0.101 0.000 2.295 94 V HA -0.263 3.873 4.120 0.027 0.000 0.246 94 V C 2.590 178.719 176.094 0.058 0.000 1.049 94 V CA 1.952 64.258 62.300 0.010 0.000 1.024 94 V CB -0.832 31.015 31.823 0.039 0.000 0.648 94 V HN 0.570 nan 8.190 nan 0.000 0.447 95 L N -0.388 120.880 121.223 0.075 0.000 1.990 95 L HA -0.286 4.070 4.340 0.027 0.000 0.213 95 L C 2.624 179.546 176.870 0.086 0.000 1.072 95 L CA 2.469 57.375 54.840 0.110 0.000 0.755 95 L CB -0.902 41.242 42.059 0.142 0.000 0.889 95 L HN 0.474 nan 8.230 nan 0.000 0.432 96 H N -0.340 118.722 119.070 -0.012 0.000 2.387 96 H HA -0.244 4.328 4.556 0.026 0.000 0.299 96 H C 2.240 177.572 175.328 0.007 0.000 1.099 96 H CA 1.916 57.974 56.048 0.017 0.000 1.315 96 H CB 0.106 29.900 29.762 0.052 0.000 1.380 96 H HN 0.217 nan 8.280 nan 0.000 0.513 97 Q N 0.471 120.259 119.800 -0.020 0.000 2.369 97 Q HA 0.026 4.382 4.340 0.027 0.000 0.206 97 Q C -0.471 175.453 176.000 -0.127 0.000 0.963 97 Q CA 0.546 56.310 55.803 -0.065 0.000 0.894 97 Q CB 0.288 29.022 28.738 -0.007 0.000 0.965 97 Q HN 0.478 nan 8.270 nan 0.000 0.475 98 N N -0.076 118.558 118.700 -0.109 0.000 2.405 98 N HA 0.398 5.154 4.740 0.027 0.000 0.285 98 N C -2.842 172.636 175.510 -0.054 0.000 1.262 98 N CA -1.691 51.282 53.050 -0.129 0.000 0.773 98 N CB 1.551 39.902 38.487 -0.228 0.000 1.490 98 N HN -0.120 nan 8.380 nan 0.000 0.486 99 P HA 0.085 nan 4.420 nan 0.000 0.269 99 P C 1.124 178.460 177.300 0.059 0.000 1.215 99 P CA -0.259 62.844 63.100 0.006 0.000 0.780 99 P CB 0.948 32.654 31.700 0.009 0.000 0.898 100 L N 2.274 123.525 121.223 0.047 0.000 2.127 100 L HA -0.186 4.170 4.340 0.027 0.000 0.211 100 L C 1.870 178.786 176.870 0.077 0.000 1.089 100 L CA 2.218 57.095 54.840 0.061 0.000 0.757 100 L CB -0.747 41.331 42.059 0.032 0.000 0.899 100 L HN 0.482 nan 8.230 nan 0.000 0.434 101 T N -5.352 109.244 114.554 0.070 0.000 3.160 101 T HA -0.167 4.199 4.350 0.027 0.000 0.257 101 T C 1.602 176.360 174.700 0.097 0.000 1.147 101 T CA 0.714 62.853 62.100 0.065 0.000 1.064 101 T CB -0.540 68.355 68.868 0.044 0.000 0.949 101 T HN 0.454 nan 8.240 nan 0.000 0.526 102 H N 1.283 120.364 119.070 0.019 0.000 2.489 102 H HA 0.164 4.736 4.556 0.027 0.000 0.293 102 H C 1.713 177.059 175.328 0.029 0.000 1.066 102 H CA 0.872 56.932 56.048 0.019 0.000 1.305 102 H CB -0.641 29.130 29.762 0.015 0.000 1.386 102 H HN 0.368 nan 8.280 nan 0.000 0.551 103 L N 0.003 121.229 121.223 0.005 0.000 2.261 103 L HA -0.155 4.201 4.340 0.027 0.000 0.216 103 L C 1.079 177.921 176.870 -0.046 0.000 1.114 103 L CA 1.318 56.148 54.840 -0.018 0.000 0.777 103 L CB -0.178 41.931 42.059 0.084 0.000 0.910 103 L HN 0.392 nan 8.230 nan 0.000 0.440 104 D N -0.711 119.667 120.400 -0.037 0.000 2.349 104 D HA -0.001 4.655 4.640 0.027 0.000 0.214 104 D C 0.803 177.076 176.300 -0.046 0.000 1.063 104 D CA 0.189 54.173 54.000 -0.026 0.000 0.847 104 D CB 0.362 41.163 40.800 0.001 0.000 0.933 104 D HN 0.187 nan 8.370 nan 0.000 0.513 105 K N 1.642 121.985 120.400 -0.096 0.000 2.379 105 K HA 0.088 4.424 4.320 0.027 0.000 0.284 105 K C -0.257 176.293 176.600 -0.083 0.000 1.044 105 K CA -0.475 55.760 56.287 -0.087 0.000 0.974 105 K CB 0.698 33.121 32.500 -0.129 0.000 0.962 105 K HN -0.058 nan 8.250 nan 0.000 0.474 106 L N 6.205 127.407 121.223 -0.036 0.000 2.331 106 L HA 0.255 4.611 4.340 0.027 0.000 0.278 106 L C -0.718 176.152 176.870 -0.001 0.000 1.106 106 L CA -0.018 54.811 54.840 -0.019 0.000 0.824 106 L CB 0.627 42.682 42.059 -0.006 0.000 1.142 106 L HN 0.480 nan 8.230 nan 0.000 0.443 107 I N 4.088 124.670 120.570 0.021 0.000 2.378 107 I HA 0.358 4.544 4.170 0.027 0.000 0.291 107 I C 0.261 176.464 176.117 0.143 0.000 0.992 107 I CA -0.356 60.982 61.300 0.064 0.000 1.154 107 I CB 1.379 39.404 38.000 0.041 0.000 1.315 107 I HN 0.683 nan 8.210 nan 0.000 0.448 108 T N 4.211 118.839 114.554 0.123 0.000 2.925 108 T HA 0.822 5.188 4.350 0.027 0.000 0.285 108 T C -0.674 174.144 174.700 0.197 0.000 1.021 108 T CA -0.513 61.644 62.100 0.095 0.000 1.042 108 T CB 1.931 70.799 68.868 -0.000 0.000 1.037 108 T HN 0.550 nan 8.240 nan 0.000 0.481 109 Y N -1.405 118.895 120.300 -0.001 0.000 2.689 109 Y HA 0.754 5.320 4.550 0.026 0.000 0.333 109 Y C -0.338 175.563 175.900 0.002 0.000 1.208 109 Y CA -1.198 56.902 58.100 -0.000 0.000 1.055 109 Y CB 0.762 39.220 38.460 -0.002 0.000 1.304 109 Y HN 0.958 nan 8.280 nan 0.000 0.455 110 T N -2.764 111.852 114.554 0.104 0.000 2.591 110 T HA 0.358 4.724 4.350 0.027 0.000 0.274 110 T C 0.530 175.278 174.700 0.079 0.000 0.945 110 T CA -0.225 61.881 62.100 0.010 0.000 1.087 110 T CB 0.909 69.776 68.868 -0.002 0.000 1.416 110 T HN 0.601 nan 8.240 nan 0.000 0.514 111 S N 1.890 117.610 115.700 0.034 0.000 2.359 111 S HA -0.146 4.340 4.470 0.027 0.000 0.224 111 S C 1.692 176.323 174.600 0.051 0.000 1.035 111 S CA 1.960 60.183 58.200 0.038 0.000 1.018 111 S CB -0.797 62.412 63.200 0.015 0.000 0.876 111 S HN 0.952 nan 8.310 nan 0.000 0.448 112 D N 1.038 121.465 120.400 0.045 0.000 2.378 112 D HA -0.076 4.580 4.640 0.027 0.000 0.227 112 D C 0.692 177.022 176.300 0.050 0.000 1.012 112 D CA 0.538 54.562 54.000 0.040 0.000 0.905 112 D CB -0.398 40.420 40.800 0.029 0.000 0.895 112 D HN 0.251 nan 8.370 nan 0.000 0.532 113 D N 0.043 120.492 120.400 0.080 0.000 2.348 113 D HA 0.096 4.752 4.640 0.027 0.000 0.211 113 D C 0.460 176.793 176.300 0.054 0.000 0.998 113 D CA 0.090 54.137 54.000 0.079 0.000 0.873 113 D CB 0.752 41.641 40.800 0.147 0.000 0.925 113 D HN 0.370 nan 8.370 nan 0.000 0.524 114 I N 1.378 121.989 120.570 0.068 0.000 2.282 114 I HA 0.232 4.418 4.170 0.027 0.000 0.290 114 I C 0.956 177.091 176.117 0.029 0.000 1.090 114 I CA -0.062 61.266 61.300 0.047 0.000 1.231 114 I CB 0.619 38.660 38.000 0.069 0.000 1.434 114 I HN -0.344 nan 8.210 nan 0.000 0.487 115 R N 3.185 123.696 120.500 0.018 0.000 2.549 115 R HA 0.233 4.589 4.340 0.027 0.000 0.344 115 R C -0.084 176.227 176.300 0.017 0.000 0.979 115 R CA -0.117 55.994 56.100 0.017 0.000 1.140 115 R CB 0.748 31.056 30.300 0.015 0.000 1.377 115 R HN 0.667 nan 8.270 nan 0.000 0.541 116 S N -0.748 114.960 115.700 0.014 0.000 2.643 116 S HA 0.415 4.901 4.470 0.027 0.000 0.270 116 S C -0.381 174.226 174.600 0.013 0.000 1.166 116 S CA -0.960 57.250 58.200 0.016 0.000 0.815 116 S CB 0.965 64.175 63.200 0.018 0.000 1.139 116 S HN 0.067 nan 8.310 nan 0.000 0.472 117 I N 2.287 122.867 120.570 0.016 0.000 2.845 117 I HA 0.104 4.290 4.170 0.027 0.000 0.290 117 I C -0.090 176.032 176.117 0.008 0.000 1.202 117 I CA 0.608 61.917 61.300 0.015 0.000 1.406 117 I CB 0.157 38.170 38.000 0.021 0.000 1.383 117 I HN 0.632 nan 8.210 nan 0.000 0.549 118 S N 7.391 123.093 115.700 0.004 0.000 2.440 118 S HA 0.241 4.727 4.470 0.027 0.000 0.142 118 S C -1.874 172.718 174.600 -0.014 0.000 1.578 118 S CA -0.678 57.517 58.200 -0.008 0.000 1.260 118 S CB 0.902 64.093 63.200 -0.015 0.000 1.407 118 S HN 0.426 nan 8.310 nan 0.000 0.392 119 P HA -0.058 nan 4.420 nan 0.000 0.220 119 P C 1.245 178.472 177.300 -0.122 0.000 1.148 119 P CA 0.668 63.728 63.100 -0.067 0.000 0.803 119 P CB 0.168 31.828 31.700 -0.065 0.000 0.782 120 V N -0.112 119.740 119.914 -0.103 0.000 2.436 120 V HA 0.012 4.148 4.120 0.027 0.000 0.240 120 V C 2.463 178.623 176.094 0.110 0.000 1.040 120 V CA 1.644 63.920 62.300 -0.040 0.000 1.052 120 V CB -1.739 30.055 31.823 -0.048 0.000 0.707 120 V HN 0.022 nan 8.190 nan 0.000 0.469 121 A N 1.181 124.045 122.820 0.074 0.000 2.024 121 A HA -0.278 4.058 4.320 0.027 0.000 0.220 121 A C 2.152 179.868 177.584 0.220 0.000 1.164 121 A CA 2.133 54.256 52.037 0.143 0.000 0.643 121 A CB -0.472 18.478 19.000 -0.083 0.000 0.806 121 A HN 0.770 nan 8.150 nan 0.000 0.451 122 Q N -0.074 119.781 119.800 0.091 0.000 2.172 122 Q HA -0.149 4.207 4.340 0.027 0.000 0.200 122 Q C 1.664 177.659 176.000 -0.009 0.000 0.964 122 Q CA 1.824 57.661 55.803 0.057 0.000 0.855 122 Q CB -0.665 28.082 28.738 0.015 0.000 0.918 122 Q HN 0.734 nan 8.270 nan 0.000 0.444 123 Q N -0.516 119.228 119.800 -0.093 0.000 2.436 123 Q HA -0.067 4.289 4.340 0.027 0.000 0.209 123 Q C 0.476 176.232 176.000 -0.406 0.000 0.965 123 Q CA 1.212 56.844 55.803 -0.284 0.000 0.910 123 Q CB 0.084 28.556 28.738 -0.443 0.000 0.980 123 Q HN 0.731 nan 8.270 nan 0.000 0.491 124 H N -1.502 117.591 119.070 0.038 0.000 2.916 124 H HA 0.106 4.677 4.556 0.026 0.000 0.262 124 H C 1.391 176.680 175.328 -0.064 0.000 1.178 124 H CA -0.208 55.857 56.048 0.028 0.000 1.090 124 H CB 0.891 30.706 29.762 0.087 0.000 1.657 124 H HN -0.015 nan 8.280 nan 0.000 0.601 125 V N 0.729 120.621 119.914 -0.037 0.000 2.392 125 V HA -0.284 3.852 4.120 0.027 0.000 0.249 125 V C 1.752 177.633 176.094 -0.356 0.000 1.059 125 V CA 2.020 64.090 62.300 -0.383 0.000 1.051 125 V CB -0.031 31.709 31.823 -0.138 0.000 0.658 125 V HN 0.530 nan 8.190 nan 0.000 0.455 126 Q N 0.090 119.789 119.800 -0.169 0.000 2.119 126 Q HA -0.138 4.218 4.340 0.027 0.000 0.201 126 Q C 2.158 178.092 176.000 -0.110 0.000 0.972 126 Q CA 2.128 57.856 55.803 -0.124 0.000 0.847 126 Q CB -0.303 28.389 28.738 -0.076 0.000 0.903 126 Q HN 0.868 nan 8.270 nan 0.000 0.433 127 T N -3.440 111.068 114.554 -0.077 0.000 3.023 127 T HA 0.410 4.776 4.350 0.027 0.000 0.249 127 T C 0.909 175.581 174.700 -0.046 0.000 1.050 127 T CA 0.265 62.346 62.100 -0.033 0.000 1.088 127 T CB 0.635 69.525 68.868 0.036 0.000 0.946 127 T HN 0.442 nan 8.240 nan 0.000 0.480 128 G N 0.981 109.729 108.800 -0.087 0.000 2.712 128 G HA2 0.084 4.060 3.960 0.027 0.000 0.683 128 G HA3 0.084 4.060 3.960 0.027 0.000 0.683 128 G C -0.999 173.958 174.900 0.096 0.000 1.320 128 G CA -0.558 44.535 45.100 -0.012 0.000 0.847 128 G HN 0.572 nan 8.290 nan 0.000 0.553 129 M N 0.923 120.612 119.600 0.149 0.000 2.378 129 M HA 0.459 4.955 4.480 0.027 0.000 0.289 129 M C 0.712 177.002 176.300 -0.016 0.000 1.136 129 M CA -0.451 54.862 55.300 0.021 0.000 0.917 129 M CB 2.615 35.225 32.600 0.017 0.000 1.669 129 M HN 1.125 nan 8.290 nan 0.000 0.461 130 T N -0.842 113.676 114.554 -0.060 0.000 2.856 130 T HA 0.249 4.615 4.350 0.027 0.000 0.306 130 T C 1.337 175.976 174.700 -0.100 0.000 1.062 130 T CA -0.758 61.300 62.100 -0.070 0.000 1.083 130 T CB 0.798 69.632 68.868 -0.057 0.000 0.984 130 T HN 0.521 nan 8.240 nan 0.000 0.542 131 I N 1.888 122.372 120.570 -0.143 0.000 2.194 131 I HA -0.133 4.053 4.170 0.027 0.000 0.246 131 I C 2.743 178.787 176.117 -0.121 0.000 1.093 131 I CA 2.041 63.239 61.300 -0.171 0.000 1.355 131 I CB -1.949 35.858 38.000 -0.322 0.000 1.046 131 I HN 0.991 nan 8.210 nan 0.000 0.413 132 G N -0.077 108.694 108.800 -0.049 0.000 2.418 132 G HA2 -0.260 3.716 3.960 0.027 0.000 0.217 132 G HA3 -0.260 3.716 3.960 0.027 0.000 0.217 132 G C 1.579 176.458 174.900 -0.035 0.000 1.158 132 G CA 0.342 45.478 45.100 0.061 0.000 0.771 132 G HN 0.427 nan 8.290 nan 0.000 0.545 133 Q N -0.336 119.423 119.800 -0.068 0.000 2.084 133 Q HA 0.015 4.371 4.340 0.027 0.000 0.202 133 Q C 2.681 178.568 176.000 -0.190 0.000 0.978 133 Q CA 0.914 56.646 55.803 -0.118 0.000 0.844 133 Q CB -0.237 28.413 28.738 -0.146 0.000 0.898 133 Q HN 0.459 nan 8.270 nan 0.000 0.426 134 L N -0.470 120.634 121.223 -0.198 0.000 2.046 134 L HA -0.232 4.124 4.340 0.027 0.000 0.208 134 L C 2.571 179.248 176.870 -0.322 0.000 1.077 134 L CA 0.731 55.435 54.840 -0.227 0.000 0.747 134 L CB -0.474 41.468 42.059 -0.194 0.000 0.896 134 L HN 0.374 nan 8.230 nan 0.000 0.432 135 C N -0.494 118.542 119.300 -0.440 0.000 2.432 135 C HA -0.196 4.280 4.460 0.027 0.000 0.277 135 C C 2.639 176.995 174.990 -1.058 0.000 1.249 135 C CA 0.812 59.382 59.018 -0.747 0.000 1.725 135 C CB -0.738 26.399 27.740 -1.005 0.000 2.028 135 C HN 0.590 nan 8.230 nan 0.000 0.477 136 D N 0.866 120.622 120.400 -1.073 0.000 2.104 136 D HA -0.138 4.518 4.640 0.027 0.000 0.194 136 D C 2.255 178.345 176.300 -0.349 0.000 0.994 136 D CA 1.958 55.450 54.000 -0.845 0.000 0.830 136 D CB -0.150 40.506 40.800 -0.240 0.000 0.959 136 D HN 0.440 nan 8.370 nan 0.000 0.452 137 A N 0.906 123.598 122.820 -0.213 0.000 1.898 137 A HA 0.046 4.382 4.320 0.027 0.000 0.216 137 A C 2.439 179.973 177.584 -0.084 0.000 1.181 137 A CA 2.196 54.207 52.037 -0.044 0.000 0.620 137 A CB -0.789 18.172 19.000 -0.066 0.000 0.819 137 A HN 0.332 nan 8.150 nan 0.000 0.442 138 A N -0.060 122.635 122.820 -0.208 0.000 1.902 138 A HA -0.086 4.250 4.320 0.027 0.000 0.217 138 A C 2.135 179.596 177.584 -0.205 0.000 1.181 138 A CA 1.642 53.547 52.037 -0.219 0.000 0.623 138 A CB -0.536 18.292 19.000 -0.287 0.000 0.818 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 I N -1.570 118.858 120.570 -0.237 0.000 2.235 139 I HA -0.150 4.036 4.170 0.027 0.000 0.241 139 I C 2.750 178.798 176.117 -0.116 0.000 1.085 139 I CA 1.103 62.308 61.300 -0.159 0.000 1.378 139 I CB -0.304 37.625 38.000 -0.117 0.000 1.076 139 I HN 0.225 nan 8.210 nan 0.000 0.415 140 R N -0.537 119.886 120.500 -0.129 0.000 2.161 140 R HA -0.034 4.322 4.340 0.027 0.000 0.213 140 R C 1.355 177.401 176.300 -0.424 0.000 1.055 140 R CA 1.082 57.052 56.100 -0.216 0.000 0.996 140 R CB 0.061 30.252 30.300 -0.181 0.000 0.901 140 R HN 0.349 nan 8.270 nan 0.000 0.456 141 Y N -0.952 119.318 120.300 -0.051 0.000 2.481 141 Y HA 0.198 4.755 4.550 0.013 0.000 0.247 141 Y C 0.682 176.554 175.900 -0.047 0.000 1.151 141 Y CA -0.285 57.794 58.100 -0.036 0.000 1.238 141 Y CB 1.038 39.481 38.460 -0.028 0.000 1.179 141 Y HN -0.129 nan 8.280 nan 0.000 0.524 142 S N 1.792 117.504 115.700 0.020 0.000 3.631 142 S HA -0.229 4.257 4.470 0.027 0.000 0.366 142 S C -0.191 174.404 174.600 -0.009 0.000 0.993 142 S CA 0.459 58.644 58.200 -0.025 0.000 1.167 142 S CB -1.339 61.851 63.200 -0.017 0.000 0.909 142 S HN 0.560 nan 8.310 nan 0.000 0.478 143 D N 0.186 120.580 120.400 -0.010 0.000 2.417 143 D HA 0.298 4.954 4.640 0.027 0.000 0.250 143 D C 1.405 177.669 176.300 -0.060 0.000 1.166 143 D CA 0.862 54.847 54.000 -0.024 0.000 0.881 143 D CB 0.892 41.670 40.800 -0.037 0.000 1.164 143 D HN 0.477 nan 8.370 nan 0.000 0.467 144 G N 2.792 111.571 108.800 -0.036 0.000 2.396 144 G HA2 -0.192 3.784 3.960 0.027 0.000 0.214 144 G HA3 -0.192 3.784 3.960 0.027 0.000 0.214 144 G C 1.463 176.333 174.900 -0.049 0.000 1.166 144 G CA 0.649 45.735 45.100 -0.023 0.000 0.793 144 G HN 0.533 nan 8.290 nan 0.000 0.533 145 T N 1.799 116.306 114.554 -0.078 0.000 2.746 145 T HA -0.005 4.361 4.350 0.027 0.000 0.267 145 T C 2.807 177.390 174.700 -0.195 0.000 1.039 145 T CA 1.455 63.474 62.100 -0.135 0.000 1.142 145 T CB -0.335 68.431 68.868 -0.169 0.000 0.866 145 T HN 0.352 nan 8.240 nan 0.000 0.444 146 A N 1.531 124.237 122.820 -0.191 0.000 1.908 146 A HA 0.077 4.413 4.320 0.027 0.000 0.218 146 A C 2.655 180.136 177.584 -0.172 0.000 1.181 146 A CA 1.961 53.875 52.037 -0.205 0.000 0.627 146 A CB -1.159 17.728 19.000 -0.188 0.000 0.818 146 A HN 0.516 nan 8.150 nan 0.000 0.445 147 A N 0.161 122.894 122.820 -0.145 0.000 1.877 147 A HA -0.214 4.122 4.320 0.027 0.000 0.216 147 A C 1.932 179.495 177.584 -0.036 0.000 1.186 147 A CA 1.953 53.920 52.037 -0.118 0.000 0.620 147 A CB -0.704 18.238 19.000 -0.098 0.000 0.822 147 A HN 0.537 nan 8.150 nan 0.000 0.443 148 N N 0.177 118.857 118.700 -0.034 0.000 2.104 148 N HA -0.113 4.643 4.740 0.027 0.000 0.190 148 N C 1.574 177.053 175.510 -0.052 0.000 1.024 148 N CA 1.468 54.498 53.050 -0.033 0.000 0.853 148 N CB -0.524 37.939 38.487 -0.041 0.000 1.008 148 N HN 0.520 nan 8.380 nan 0.000 0.424 149 L N 0.103 121.268 121.223 -0.097 0.000 2.141 149 L HA -0.036 4.320 4.340 0.027 0.000 0.209 149 L C 2.038 178.872 176.870 -0.060 0.000 1.094 149 L CA 0.560 55.344 54.840 -0.094 0.000 0.763 149 L CB -0.264 41.692 42.059 -0.172 0.000 0.908 149 L HN 0.140 nan 8.230 nan 0.000 0.437 150 L N -0.810 120.372 121.223 -0.070 0.000 2.109 150 L HA -0.168 4.188 4.340 0.027 0.000 0.207 150 L C 2.451 179.320 176.870 -0.002 0.000 1.086 150 L CA 0.826 55.639 54.840 -0.045 0.000 0.760 150 L CB -0.298 41.710 42.059 -0.086 0.000 0.910 150 L HN 0.234 nan 8.230 nan 0.000 0.437 151 L N -0.188 121.036 121.223 0.003 0.000 2.012 151 L HA -0.232 4.124 4.340 0.027 0.000 0.210 151 L C 2.870 179.756 176.870 0.027 0.000 1.073 151 L CA 1.383 56.239 54.840 0.026 0.000 0.748 151 L CB -0.677 41.390 42.059 0.012 0.000 0.891 151 L HN 0.250 nan 8.230 nan 0.000 0.431 152 A N -0.469 122.359 122.820 0.013 0.000 1.972 152 A HA -0.299 4.037 4.320 0.027 0.000 0.219 152 A C 1.937 179.541 177.584 0.032 0.000 1.169 152 A CA 2.195 54.243 52.037 0.019 0.000 0.635 152 A CB -0.645 18.361 19.000 0.011 0.000 0.810 152 A HN 0.474 nan 8.150 nan 0.000 0.446 153 D N -0.985 119.438 120.400 0.038 0.000 2.144 153 D HA -0.107 4.549 4.640 0.027 0.000 0.200 153 D C 1.732 178.070 176.300 0.063 0.000 0.978 153 D CA 0.975 55.017 54.000 0.069 0.000 0.833 153 D CB -0.100 40.759 40.800 0.099 0.000 0.961 153 D HN 0.253 nan 8.370 nan 0.000 0.470 154 L N -0.135 121.121 121.223 0.054 0.000 2.093 154 L HA 0.171 4.527 4.340 0.027 0.000 0.208 154 L C 1.264 178.161 176.870 0.045 0.000 1.085 154 L CA 1.619 56.489 54.840 0.050 0.000 0.755 154 L CB -0.721 41.378 42.059 0.068 0.000 0.904 154 L HN 0.282 nan 8.230 nan 0.000 0.435 155 G N -1.848 106.979 108.800 0.045 0.000 2.725 155 G HA2 0.323 4.299 3.960 0.027 0.000 0.220 155 G HA3 0.323 4.299 3.960 0.027 0.000 0.220 155 G C 0.439 175.363 174.900 0.040 0.000 1.357 155 G CA -0.437 44.685 45.100 0.037 0.000 0.866 155 G HN 1.524 nan 8.290 nan 0.000 0.548 156 G N -1.420 107.399 108.800 0.032 0.000 2.728 156 G HA2 0.318 4.294 3.960 0.027 0.000 0.294 156 G HA3 0.318 4.294 3.960 0.027 0.000 0.294 156 G C -1.828 173.090 174.900 0.030 0.000 1.342 156 G CA 0.408 45.527 45.100 0.032 0.000 0.866 156 G HN 1.511 nan 8.290 nan 0.000 0.534 157 P HA 0.377 nan 4.420 nan 0.000 0.267 157 P C 1.077 178.392 177.300 0.025 0.000 1.201 157 P CA 1.981 65.096 63.100 0.024 0.000 0.775 157 P CB 0.275 31.989 31.700 0.024 0.000 0.854 158 G N 1.342 110.152 108.800 0.017 0.000 2.179 158 G HA2 -0.082 3.894 3.960 0.027 0.000 0.257 158 G HA3 -0.082 3.894 3.960 0.027 0.000 0.257 158 G C 0.848 175.751 174.900 0.005 0.000 1.010 158 G CA 0.551 45.657 45.100 0.010 0.000 0.736 158 G HN 1.105 nan 8.290 nan 0.000 0.513 159 G N -1.486 107.320 108.800 0.009 0.000 2.179 159 G HA2 0.270 4.246 3.960 0.027 0.000 0.257 159 G HA3 0.270 4.246 3.960 0.027 0.000 0.257 159 G C 1.774 176.682 174.900 0.013 0.000 1.010 159 G CA 0.963 46.067 45.100 0.007 0.000 0.736 159 G HN 2.670 nan 8.290 nan 0.000 0.513 160 G N -2.387 106.431 108.800 0.029 0.000 2.201 160 G HA2 -0.053 3.923 3.960 0.027 0.000 0.212 160 G HA3 -0.053 3.923 3.960 0.027 0.000 0.212 160 G C 1.585 176.536 174.900 0.085 0.000 0.994 160 G CA 1.398 46.531 45.100 0.055 0.000 0.644 160 G HN 2.089 nan 8.290 nan 0.000 0.508 161 T N -1.254 113.329 114.554 0.048 0.000 2.904 161 T HA 0.384 4.750 4.350 0.027 0.000 0.267 161 T C 2.505 177.287 174.700 0.137 0.000 1.059 161 T CA 2.033 64.169 62.100 0.061 0.000 1.137 161 T CB -0.301 68.552 68.868 -0.025 0.000 0.879 161 T HN 1.362 nan 8.240 nan 0.000 0.467 162 A N 1.912 124.788 122.820 0.093 0.000 1.898 162 A HA 0.394 4.730 4.320 0.027 0.000 0.216 162 A C 2.814 180.459 177.584 0.102 0.000 1.181 162 A CA 1.708 53.797 52.037 0.087 0.000 0.620 162 A CB -1.376 17.657 19.000 0.055 0.000 0.819 162 A HN 0.732 nan 8.150 nan 0.000 0.442 163 A N -1.211 121.675 122.820 0.111 0.000 1.930 163 A HA -0.020 4.316 4.320 0.027 0.000 0.217 163 A C 2.037 179.717 177.584 0.160 0.000 1.175 163 A CA 1.467 53.573 52.037 0.115 0.000 0.627 163 A CB -0.711 18.349 19.000 0.101 0.000 0.815 163 A HN 0.723 nan 8.150 nan 0.000 0.443 164 F N 1.348 121.336 119.950 0.063 0.000 2.102 164 F HA -0.178 4.366 4.527 0.028 0.000 0.298 164 F C 2.384 178.257 175.800 0.123 0.000 1.105 164 F CA 2.344 60.397 58.000 0.089 0.000 1.239 164 F CB -0.502 38.526 39.000 0.047 0.000 0.991 164 F HN 0.198 nan 8.300 nan 0.000 0.474 165 T N 0.002 114.586 114.554 0.049 0.000 2.777 165 T HA -0.086 4.280 4.350 0.027 0.000 0.266 165 T C 2.154 176.808 174.700 -0.077 0.000 1.040 165 T CA 1.272 63.345 62.100 -0.045 0.000 1.141 165 T CB -1.196 67.728 68.868 0.093 0.000 0.868 165 T HN 0.488 nan 8.240 nan 0.000 0.444 166 G N 0.022 108.818 108.800 -0.007 0.000 2.469 166 G HA2 -0.284 3.692 3.960 0.027 0.000 0.220 166 G HA3 -0.284 3.692 3.960 0.027 0.000 0.220 166 G C 1.332 176.219 174.900 -0.022 0.000 1.136 166 G CA 0.892 45.990 45.100 -0.003 0.000 0.759 166 G HN 0.581 nan 8.290 nan 0.000 0.562 167 Y N 0.979 121.189 120.300 -0.151 0.000 2.145 167 Y HA -0.080 4.486 4.550 0.026 0.000 0.286 167 Y C 2.654 178.428 175.900 -0.211 0.000 1.145 167 Y CA 1.407 59.399 58.100 -0.179 0.000 1.148 167 Y CB -0.104 38.245 38.460 -0.185 0.000 0.981 167 Y HN 0.117 nan 8.280 nan 0.000 0.507 168 L N -0.305 120.720 121.223 -0.331 0.000 2.046 168 L HA -0.241 4.115 4.340 0.027 0.000 0.208 168 L C 2.599 179.323 176.870 -0.242 0.000 1.077 168 L CA 1.036 55.687 54.840 -0.316 0.000 0.747 168 L CB -0.631 41.290 42.059 -0.230 0.000 0.896 168 L HN 0.172 nan 8.230 nan 0.000 0.432 169 R N 0.450 120.845 120.500 -0.175 0.000 2.103 169 R HA -0.166 4.190 4.340 0.027 0.000 0.242 169 R C 2.522 178.727 176.300 -0.159 0.000 1.142 169 R CA 1.835 57.857 56.100 -0.130 0.000 0.960 169 R CB -1.261 28.990 30.300 -0.081 0.000 0.858 169 R HN 0.539 nan 8.270 nan 0.000 0.439 170 S N 0.479 116.051 115.700 -0.213 0.000 2.474 170 S HA -0.031 4.455 4.470 0.027 0.000 0.235 170 S C 1.798 176.239 174.600 -0.264 0.000 0.997 170 S CA 0.697 58.764 58.200 -0.222 0.000 0.949 170 S CB -0.240 62.817 63.200 -0.238 0.000 0.766 170 S HN 0.290 nan 8.310 nan 0.000 0.517 171 L N 0.875 121.903 121.223 -0.324 0.000 2.653 171 L HA 0.398 4.754 4.340 0.027 0.000 0.231 171 L C 1.683 178.453 176.870 -0.167 0.000 1.153 171 L CA 0.210 54.889 54.840 -0.268 0.000 0.933 171 L CB -0.431 41.424 42.059 -0.339 0.000 1.175 171 L HN 0.551 nan 8.230 nan 0.000 0.473 172 G N 0.264 108.977 108.800 -0.144 0.000 2.143 172 G HA2 -0.292 3.684 3.960 0.027 0.000 0.249 172 G HA3 -0.292 3.684 3.960 0.027 0.000 0.249 172 G C 0.026 174.862 174.900 -0.107 0.000 0.981 172 G CA 0.221 45.258 45.100 -0.107 0.000 0.665 172 G HN 0.411 nan 8.290 nan 0.000 0.528 173 D N 1.156 121.486 120.400 -0.117 0.000 2.365 173 D HA 0.478 5.134 4.640 0.027 0.000 0.237 173 D C 1.665 177.912 176.300 -0.088 0.000 1.190 173 D CA 0.464 54.401 54.000 -0.104 0.000 0.867 173 D CB 0.557 41.304 40.800 -0.089 0.000 1.050 173 D HN 0.284 nan 8.370 nan 0.000 0.491 174 T N 0.094 114.596 114.554 -0.088 0.000 3.105 174 T HA 0.120 4.486 4.350 0.027 0.000 0.253 174 T C 1.382 176.045 174.700 -0.061 0.000 1.047 174 T CA -0.077 61.983 62.100 -0.068 0.000 0.944 174 T CB 0.261 69.089 68.868 -0.067 0.000 1.016 174 T HN 0.142 nan 8.240 nan 0.000 0.544 175 V N 0.928 120.799 119.914 -0.071 0.000 2.521 175 V HA 0.156 4.292 4.120 0.027 0.000 0.239 175 V C 1.404 177.476 176.094 -0.035 0.000 1.053 175 V CA 0.437 62.695 62.300 -0.070 0.000 1.073 175 V CB -0.195 31.561 31.823 -0.111 0.000 0.746 175 V HN 0.433 nan 8.190 nan 0.000 0.476 176 S N 2.007 117.699 115.700 -0.013 0.000 2.579 176 S HA 0.461 4.947 4.470 0.027 0.000 0.275 176 S C 0.004 174.700 174.600 0.161 0.000 1.345 176 S CA -0.272 57.965 58.200 0.063 0.000 1.031 176 S CB 0.287 63.587 63.200 0.167 0.000 0.892 176 S HN 0.674 nan 8.310 nan 0.000 0.529 177 R N 0.282 120.947 120.500 0.275 0.000 2.566 177 R HA 0.678 5.034 4.340 0.027 0.000 0.271 177 R C -2.111 174.398 176.300 0.350 0.000 1.071 177 R CA -0.947 55.308 56.100 0.258 0.000 0.915 177 R CB 0.711 31.087 30.300 0.127 0.000 1.228 177 R HN 0.424 nan 8.270 nan 0.000 0.449 178 L N 2.033 123.422 121.223 0.278 0.000 2.341 178 L HA 0.461 4.817 4.340 0.027 0.000 0.278 178 L C -0.449 176.438 176.870 0.030 0.000 1.005 178 L CA 0.089 54.986 54.840 0.095 0.000 0.818 178 L CB 1.818 43.830 42.059 -0.079 0.000 1.259 178 L HN 0.863 nan 8.230 nan 0.000 0.418 179 D N 3.132 123.514 120.400 -0.030 0.000 2.457 179 D HA 0.334 4.990 4.640 0.027 0.000 0.254 179 D C -0.177 176.093 176.300 -0.050 0.000 1.097 179 D CA 0.402 54.391 54.000 -0.017 0.000 0.870 179 D CB 1.452 42.255 40.800 0.005 0.000 1.253 179 D HN 0.537 nan 8.370 nan 0.000 0.500 180 A N 1.062 123.821 122.820 -0.101 0.000 2.532 180 A HA 0.560 4.896 4.320 0.027 0.000 0.290 180 A C -0.527 176.950 177.584 -0.179 0.000 1.143 180 A CA -0.660 51.317 52.037 -0.100 0.000 0.728 180 A CB 1.858 20.822 19.000 -0.059 0.000 1.317 180 A HN 0.010 nan 8.150 nan 0.000 0.414 181 E N 0.254 120.377 120.200 -0.128 0.000 2.518 181 E HA 0.513 4.879 4.350 0.027 0.000 0.248 181 E C -0.922 175.629 176.600 -0.081 0.000 1.028 181 E CA -0.898 55.418 56.400 -0.139 0.000 0.922 181 E CB 0.430 30.082 29.700 -0.081 0.000 1.299 181 E HN 0.474 nan 8.360 nan 0.000 0.457 182 E N 1.264 121.446 120.200 -0.031 0.000 2.392 182 E HA 0.045 4.411 4.350 0.027 0.000 0.264 182 E C -1.614 174.987 176.600 0.003 0.000 1.024 182 E CA -1.607 54.796 56.400 0.005 0.000 0.903 182 E CB 0.818 30.537 29.700 0.032 0.000 0.963 182 E HN 0.400 nan 8.360 nan 0.000 0.432 183 P HA 0.081 nan 4.420 nan 0.000 0.261 183 P C 0.384 177.703 177.300 0.032 0.000 1.268 183 P CA 0.300 63.417 63.100 0.028 0.000 0.833 183 P CB 0.571 32.294 31.700 0.037 0.000 1.231 184 E N 0.821 121.032 120.200 0.018 0.000 2.204 184 E HA -0.132 4.234 4.350 0.027 0.000 0.195 184 E C 1.841 178.454 176.600 0.023 0.000 0.990 184 E CA 0.966 57.383 56.400 0.028 0.000 0.821 184 E CB -1.110 28.598 29.700 0.014 0.000 0.750 184 E HN 0.309 nan 8.360 nan 0.000 0.477 185 L N -0.671 120.540 121.223 -0.019 0.000 2.353 185 L HA -0.004 4.352 4.340 0.027 0.000 0.220 185 L C 1.072 177.957 176.870 0.026 0.000 1.133 185 L CA 1.486 56.300 54.840 -0.043 0.000 0.798 185 L CB -0.279 41.669 42.059 -0.185 0.000 0.922 185 L HN -0.024 nan 8.230 nan 0.000 0.445 186 N N 0.552 119.284 118.700 0.053 0.000 2.280 186 N HA 0.073 4.829 4.740 0.027 0.000 0.192 186 N C 1.223 176.797 175.510 0.108 0.000 1.109 186 N CA 0.300 53.397 53.050 0.079 0.000 0.855 186 N CB 0.231 38.753 38.487 0.060 0.000 0.974 186 N HN 0.558 nan 8.380 nan 0.000 0.482 187 R N 0.287 120.870 120.500 0.139 0.000 2.365 187 R HA 0.132 4.488 4.340 0.027 0.000 0.223 187 R C -0.400 176.081 176.300 0.300 0.000 0.899 187 R CA -0.241 56.006 56.100 0.246 0.000 1.059 187 R CB 0.623 31.071 30.300 0.248 0.000 1.086 187 R HN 0.124 nan 8.270 nan 0.000 0.522 188 D N 3.040 123.546 120.400 0.177 0.000 2.472 188 D HA 0.036 4.692 4.640 0.027 0.000 0.237 188 D C -2.220 174.120 176.300 0.068 0.000 1.141 188 D CA -0.829 53.237 54.000 0.111 0.000 0.875 188 D CB 0.624 41.452 40.800 0.048 0.000 1.192 188 D HN -0.091 nan 8.370 nan 0.000 0.450 189 P HA 0.084 nan 4.420 nan 0.000 0.268 189 P C -2.450 174.640 177.300 -0.349 0.000 1.208 189 P CA -0.797 62.167 63.100 -0.226 0.000 0.777 189 P CB -0.311 31.330 31.700 -0.098 0.000 0.875 190 P HA 0.041 nan 4.420 nan 0.000 0.265 190 P C 1.084 178.244 177.300 -0.233 0.000 1.193 190 P CA 1.380 64.253 63.100 -0.378 0.000 0.765 190 P CB 0.045 31.511 31.700 -0.390 0.000 0.823 191 G N 2.176 110.859 108.800 -0.195 0.000 2.317 191 G HA2 -0.236 3.740 3.960 0.027 0.000 0.227 191 G HA3 -0.236 3.740 3.960 0.027 0.000 0.227 191 G C 0.291 175.121 174.900 -0.117 0.000 1.042 191 G CA -0.014 44.995 45.100 -0.151 0.000 0.623 191 G HN 0.635 nan 8.290 nan 0.000 0.509 192 D N 1.504 121.842 120.400 -0.104 0.000 2.488 192 D HA 0.156 4.812 4.640 0.027 0.000 0.238 192 D C 1.340 177.605 176.300 -0.058 0.000 1.138 192 D CA 0.468 54.428 54.000 -0.067 0.000 0.873 192 D CB 0.437 41.207 40.800 -0.050 0.000 1.183 192 D HN 0.593 nan 8.370 nan 0.000 0.458 193 E N 2.617 122.792 120.200 -0.042 0.000 2.442 193 E HA -0.008 4.358 4.350 0.027 0.000 0.195 193 E C 0.354 176.952 176.600 -0.004 0.000 1.030 193 E CA -0.012 56.369 56.400 -0.033 0.000 0.869 193 E CB 0.432 30.113 29.700 -0.032 0.000 0.857 193 E HN 0.280 nan 8.360 nan 0.000 0.505 194 R N 2.022 122.524 120.500 0.005 0.000 2.585 194 R HA -0.056 4.300 4.340 0.027 0.000 0.275 194 R C -0.124 176.206 176.300 0.049 0.000 1.018 194 R CA 0.408 56.524 56.100 0.026 0.000 1.072 194 R CB 0.143 30.454 30.300 0.018 0.000 0.953 194 R HN 0.084 nan 8.270 nan 0.000 0.419 195 D N 0.235 120.687 120.400 0.087 0.000 2.837 195 D HA -0.156 4.500 4.640 0.027 0.000 0.230 195 D C -0.159 176.279 176.300 0.231 0.000 1.152 195 D CA 1.796 55.891 54.000 0.158 0.000 0.736 195 D CB -1.096 39.746 40.800 0.070 0.000 1.084 195 D HN 0.728 nan 8.370 nan 0.000 0.429 196 T N -3.789 110.839 114.554 0.124 0.000 2.940 196 T HA 0.680 5.046 4.350 0.027 0.000 0.288 196 T C 0.179 174.683 174.700 -0.327 0.000 1.033 196 T CA -0.475 61.589 62.100 -0.060 0.000 1.033 196 T CB 3.304 72.138 68.868 -0.057 0.000 1.079 196 T HN 0.018 nan 8.240 nan 0.000 0.496 197 T N 0.100 114.320 114.554 -0.558 0.000 2.693 197 T HA 0.810 5.176 4.350 0.027 0.000 0.278 197 T C -0.817 173.758 174.700 -0.208 0.000 0.994 197 T CA -0.276 61.495 62.100 -0.548 0.000 1.033 197 T CB 1.431 69.674 68.868 -1.042 0.000 1.342 197 T HN 1.194 nan 8.240 nan 0.000 0.538 198 T N -0.462 114.008 114.554 -0.139 0.000 2.906 198 T HA 0.574 4.940 4.350 0.027 0.000 0.295 198 T C -2.312 172.369 174.700 -0.032 0.000 1.075 198 T CA -1.709 60.386 62.100 -0.007 0.000 1.005 198 T CB 1.425 70.285 68.868 -0.014 0.000 1.136 198 T HN 0.260 nan 8.240 nan 0.000 0.498 199 P HA -0.166 nan 4.420 nan 0.000 0.216 199 P C 1.226 178.526 177.300 -0.001 0.000 1.153 199 P CA 1.414 64.497 63.100 -0.027 0.000 0.858 199 P CB -0.130 31.548 31.700 -0.037 0.000 0.789 200 H N -0.734 118.164 119.070 -0.286 0.000 2.293 200 H HA -0.109 4.462 4.556 0.026 0.000 0.300 200 H C 1.890 176.990 175.328 -0.379 0.000 1.082 200 H CA 1.304 56.927 56.048 -0.709 0.000 1.308 200 H CB -0.194 29.145 29.762 -0.705 0.000 1.375 200 H HN 0.005 nan 8.280 nan 0.000 0.495 201 A N 0.624 123.358 122.820 -0.143 0.000 1.898 201 A HA -0.138 4.198 4.320 0.027 0.000 0.216 201 A C 2.313 179.875 177.584 -0.036 0.000 1.181 201 A CA 1.457 53.405 52.037 -0.148 0.000 0.620 201 A CB -0.569 18.337 19.000 -0.155 0.000 0.819 201 A HN 0.502 nan 8.150 nan 0.000 0.442 202 I N -0.231 120.335 120.570 -0.006 0.000 2.439 202 I HA -0.083 4.103 4.170 0.027 0.000 0.251 202 I C 2.522 178.696 176.117 0.095 0.000 1.139 202 I CA 1.023 62.365 61.300 0.070 0.000 1.438 202 I CB -0.425 37.622 38.000 0.078 0.000 1.085 202 I HN 0.276 nan 8.210 nan 0.000 0.427 203 A N 0.161 123.045 122.820 0.107 0.000 1.898 203 A HA -0.126 4.210 4.320 0.027 0.000 0.216 203 A C 2.273 179.945 177.584 0.147 0.000 1.181 203 A CA 1.637 53.771 52.037 0.162 0.000 0.620 203 A CB -0.882 18.309 19.000 0.318 0.000 0.819 203 A HN 0.468 nan 8.150 nan 0.000 0.442 204 L N -0.686 120.616 121.223 0.132 0.000 2.093 204 L HA -0.130 4.226 4.340 0.027 0.000 0.208 204 L C 2.505 179.405 176.870 0.050 0.000 1.085 204 L CA 0.809 55.708 54.840 0.097 0.000 0.755 204 L CB -0.607 41.493 42.059 0.070 0.000 0.904 204 L HN 0.227 nan 8.230 nan 0.000 0.435 205 V N 0.041 119.980 119.914 0.042 0.000 2.261 205 V HA -0.303 3.833 4.120 0.027 0.000 0.246 205 V C 2.414 178.548 176.094 0.065 0.000 1.047 205 V CA 1.773 64.094 62.300 0.036 0.000 1.015 205 V CB -0.405 31.455 31.823 0.061 0.000 0.642 205 V HN 0.302 nan 8.190 nan 0.000 0.446 206 L N -0.119 121.157 121.223 0.089 0.000 2.083 206 L HA -0.205 4.151 4.340 0.027 0.000 0.209 206 L C 2.485 179.392 176.870 0.061 0.000 1.083 206 L CA 2.209 57.102 54.840 0.089 0.000 0.752 206 L CB -0.879 41.233 42.059 0.089 0.000 0.899 206 L HN 0.441 nan 8.230 nan 0.000 0.433 207 Q N -0.989 118.840 119.800 0.049 0.000 2.030 207 Q HA -0.293 4.063 4.340 0.027 0.000 0.204 207 Q C 2.216 178.232 176.000 0.027 0.000 0.986 207 Q CA 2.340 58.158 55.803 0.025 0.000 0.843 207 Q CB -0.146 28.612 28.738 0.034 0.000 0.904 207 Q HN 0.654 nan 8.270 nan 0.000 0.420 208 Q N -0.093 119.723 119.800 0.028 0.000 2.084 208 Q HA -0.144 4.212 4.340 0.027 0.000 0.202 208 Q C 2.255 178.280 176.000 0.042 0.000 0.978 208 Q CA 1.415 57.230 55.803 0.020 0.000 0.844 208 Q CB -0.056 28.677 28.738 -0.008 0.000 0.898 208 Q HN 0.435 nan 8.270 nan 0.000 0.426 209 L N -0.448 120.814 121.223 0.064 0.000 2.017 209 L HA -0.167 4.189 4.340 0.027 0.000 0.208 209 L C 2.195 179.125 176.870 0.101 0.000 1.073 209 L CA 0.916 55.816 54.840 0.101 0.000 0.745 209 L CB -0.287 41.852 42.059 0.134 0.000 0.894 209 L HN 0.110 nan 8.230 nan 0.000 0.432 210 V N -0.922 119.048 119.914 0.093 0.000 2.672 210 V HA -0.061 4.075 4.120 0.027 0.000 0.242 210 V C 1.979 178.140 176.094 0.112 0.000 1.059 210 V CA 0.886 63.255 62.300 0.115 0.000 1.081 210 V CB 0.246 32.143 31.823 0.123 0.000 0.752 210 V HN 0.276 nan 8.190 nan 0.000 0.472 211 L N -0.535 120.726 121.223 0.063 0.000 2.357 211 L HA 0.375 4.731 4.340 0.027 0.000 0.211 211 L C 1.605 178.499 176.870 0.041 0.000 1.075 211 L CA 0.781 55.650 54.840 0.049 0.000 0.830 211 L CB -0.460 41.586 42.059 -0.021 0.000 0.996 211 L HN 0.428 nan 8.230 nan 0.000 0.467 212 G N -0.747 108.074 108.800 0.035 0.000 2.543 212 G HA2 0.106 4.082 3.960 0.027 0.000 0.267 212 G HA3 0.106 4.082 3.960 0.027 0.000 0.267 212 G C 0.119 175.042 174.900 0.038 0.000 1.406 212 G CA -0.415 44.702 45.100 0.029 0.000 1.048 212 G HN 0.063 nan 8.290 nan 0.000 0.548 213 N N 0.230 118.948 118.700 0.031 0.000 2.389 213 N HA 0.188 4.944 4.740 0.027 0.000 0.260 213 N C 1.536 177.072 175.510 0.043 0.000 1.191 213 N CA 0.301 53.374 53.050 0.038 0.000 0.885 213 N CB 1.110 39.616 38.487 0.031 0.000 1.162 213 N HN 0.440 nan 8.380 nan 0.000 0.512 214 A N 0.247 123.091 122.820 0.040 0.000 1.933 214 A HA -0.000 4.336 4.320 0.027 0.000 0.218 214 A C 0.954 178.600 177.584 0.103 0.000 1.175 214 A CA 1.021 53.080 52.037 0.035 0.000 0.628 214 A CB -0.037 18.975 19.000 0.020 0.000 0.814 214 A HN 0.254 nan 8.150 nan 0.000 0.444 215 L N -0.098 121.199 121.223 0.124 0.000 2.330 215 L HA 0.405 4.761 4.340 0.027 0.000 0.271 215 L C -2.347 174.589 176.870 0.111 0.000 1.013 215 L CA -2.577 52.358 54.840 0.157 0.000 0.816 215 L CB 1.721 43.870 42.059 0.151 0.000 1.287 215 L HN 0.002 nan 8.230 nan 0.000 0.435 216 P HA 0.131 nan 4.420 nan 0.000 0.272 216 P C -2.358 174.970 177.300 0.047 0.000 1.223 216 P CA -1.368 61.770 63.100 0.064 0.000 0.784 216 P CB 0.202 31.933 31.700 0.052 0.000 0.923 217 P HA -0.232 nan 4.420 nan 0.000 0.217 217 P C 1.170 178.471 177.300 0.002 0.000 1.151 217 P CA 1.784 64.895 63.100 0.017 0.000 0.849 217 P CB -0.176 31.529 31.700 0.009 0.000 0.787 218 D N -0.062 120.337 120.400 -0.002 0.000 2.117 218 D HA -0.169 4.487 4.640 0.027 0.000 0.198 218 D C 1.513 177.798 176.300 -0.026 0.000 0.982 218 D CA 1.495 55.483 54.000 -0.020 0.000 0.828 218 D CB -0.878 39.911 40.800 -0.018 0.000 0.967 218 D HN 0.175 nan 8.370 nan 0.000 0.464 219 K N 0.003 120.407 120.400 0.007 0.000 2.103 219 K HA -0.004 4.332 4.320 0.027 0.000 0.204 219 K C 2.451 179.069 176.600 0.030 0.000 1.052 219 K CA 0.499 56.802 56.287 0.025 0.000 0.945 219 K CB 0.039 32.581 32.500 0.070 0.000 0.722 219 K HN 0.041 nan 8.250 nan 0.000 0.443 220 R N 1.089 121.613 120.500 0.040 0.000 2.091 220 R HA -0.143 4.213 4.340 0.027 0.000 0.238 220 R C 2.146 178.452 176.300 0.011 0.000 1.136 220 R CA 1.520 57.650 56.100 0.049 0.000 0.959 220 R CB -0.204 30.130 30.300 0.056 0.000 0.856 220 R HN 0.186 nan 8.270 nan 0.000 0.437 221 A N 0.878 123.677 122.820 -0.034 0.000 1.930 221 A HA -0.091 4.245 4.320 0.027 0.000 0.217 221 A C 2.173 179.651 177.584 -0.176 0.000 1.175 221 A CA 0.981 52.967 52.037 -0.084 0.000 0.627 221 A CB -0.381 18.564 19.000 -0.091 0.000 0.815 221 A HN 0.329 nan 8.150 nan 0.000 0.443 222 L N -1.089 119.992 121.223 -0.237 0.000 2.017 222 L HA -0.166 4.190 4.340 0.027 0.000 0.208 222 L C 2.545 179.132 176.870 -0.471 0.000 1.073 222 L CA 1.277 55.795 54.840 -0.538 0.000 0.745 222 L CB -0.510 41.236 42.059 -0.523 0.000 0.894 222 L HN 0.489 nan 8.230 nan 0.000 0.432 223 L N -0.760 120.430 121.223 -0.055 0.000 2.046 223 L HA -0.176 4.180 4.340 0.027 0.000 0.208 223 L C 2.424 179.379 176.870 0.142 0.000 1.077 223 L CA 2.074 57.029 54.840 0.191 0.000 0.747 223 L CB -0.727 41.447 42.059 0.191 0.000 0.896 223 L HN 0.147 nan 8.230 nan 0.000 0.432 224 T N -0.444 114.145 114.554 0.058 0.000 2.708 224 T HA -0.159 4.207 4.350 0.027 0.000 0.266 224 T C 1.493 176.210 174.700 0.029 0.000 1.037 224 T CA 1.559 63.704 62.100 0.074 0.000 1.146 224 T CB -0.403 68.503 68.868 0.063 0.000 0.865 224 T HN 0.382 nan 8.240 nan 0.000 0.435 225 D N 0.104 120.453 120.400 -0.085 0.000 2.117 225 D HA -0.084 4.572 4.640 0.027 0.000 0.197 225 D C 1.915 178.202 176.300 -0.022 0.000 0.987 225 D CA 0.739 54.665 54.000 -0.123 0.000 0.829 225 D CB -0.255 40.386 40.800 -0.265 0.000 0.961 225 D HN 0.426 nan 8.370 nan 0.000 0.460 226 W N 0.878 122.180 121.300 0.004 0.000 2.335 226 W HA -0.068 4.607 4.660 0.025 0.000 0.311 226 W C 2.397 178.911 176.519 -0.009 0.000 1.213 226 W CA 0.635 57.977 57.345 -0.005 0.000 1.274 226 W CB -1.011 28.447 29.460 -0.005 0.000 1.148 226 W HN 0.102 nan 8.180 nan 0.000 0.498 227 M N -0.128 119.617 119.600 0.241 0.000 2.159 227 M HA -0.134 4.362 4.480 0.027 0.000 0.263 227 M C 2.295 178.659 176.300 0.107 0.000 1.063 227 M CA 1.866 57.254 55.300 0.146 0.000 1.110 227 M CB -0.825 31.860 32.600 0.142 0.000 1.374 227 M HN -0.091 nan 8.290 nan 0.000 0.411 228 A N 0.434 123.312 122.820 0.098 0.000 1.972 228 A HA -0.112 4.224 4.320 0.027 0.000 0.219 228 A C 1.987 179.598 177.584 0.045 0.000 1.169 228 A CA 1.358 53.432 52.037 0.063 0.000 0.635 228 A CB -0.447 18.564 19.000 0.019 0.000 0.810 228 A HN 0.461 nan 8.150 nan 0.000 0.446 229 R N -0.259 120.276 120.500 0.059 0.000 2.466 229 R HA 0.078 4.434 4.340 0.027 0.000 0.279 229 R C -0.158 176.140 176.300 -0.003 0.000 0.976 229 R CA -0.316 55.808 56.100 0.039 0.000 1.081 229 R CB -0.280 30.062 30.300 0.071 0.000 1.215 229 R HN 0.495 nan 8.270 nan 0.000 0.546 230 N N 1.416 120.112 118.700 -0.006 0.000 2.412 230 N HA -0.089 4.667 4.740 0.027 0.000 0.254 230 N C 1.056 176.497 175.510 -0.115 0.000 1.232 230 N CA 0.704 53.713 53.050 -0.067 0.000 0.880 230 N CB 1.072 39.543 38.487 -0.026 0.000 1.076 230 N HN 0.091 nan 8.380 nan 0.000 0.458 231 T N -1.810 112.607 114.554 -0.229 0.000 3.040 231 T HA 0.003 4.369 4.350 0.027 0.000 0.250 231 T C 1.296 175.918 174.700 -0.129 0.000 1.058 231 T CA 0.714 62.684 62.100 -0.218 0.000 0.988 231 T CB -0.428 68.194 68.868 -0.410 0.000 0.993 231 T HN 0.554 nan 8.240 nan 0.000 0.519 232 T N -2.121 112.367 114.554 -0.110 0.000 3.069 232 T HA 0.369 4.735 4.350 0.027 0.000 0.252 232 T C 1.750 176.435 174.700 -0.024 0.000 1.053 232 T CA 0.365 62.433 62.100 -0.053 0.000 0.964 232 T CB -0.000 68.841 68.868 -0.045 0.000 1.005 232 T HN 0.372 nan 8.240 nan 0.000 0.532 233 G N 0.183 108.970 108.800 -0.021 0.000 3.277 233 G HA2 0.514 4.490 3.960 0.027 0.000 0.243 233 G HA3 0.514 4.490 3.960 0.027 0.000 0.243 233 G C 1.384 176.290 174.900 0.009 0.000 1.107 233 G CA 0.239 45.337 45.100 -0.003 0.000 0.771 233 G HN 0.546 nan 8.290 nan 0.000 0.544 234 A N 1.094 123.919 122.820 0.008 0.000 2.024 234 A HA 0.023 4.359 4.320 0.027 0.000 0.220 234 A C 1.979 179.576 177.584 0.021 0.000 1.164 234 A CA 1.170 53.218 52.037 0.018 0.000 0.643 234 A CB -0.109 18.900 19.000 0.016 0.000 0.806 234 A HN 0.322 nan 8.150 nan 0.000 0.451 235 K N -1.150 119.258 120.400 0.014 0.000 2.397 235 K HA 0.214 4.550 4.320 0.027 0.000 0.202 235 K C 0.960 177.562 176.600 0.004 0.000 1.022 235 K CA -0.146 56.148 56.287 0.012 0.000 1.141 235 K CB 0.525 33.032 32.500 0.010 0.000 0.857 235 K HN 0.392 nan 8.250 nan 0.000 0.514 236 R N 0.001 120.506 120.500 0.009 0.000 2.366 236 R HA 0.356 4.712 4.340 0.027 0.000 0.113 236 R C 1.684 178.000 176.300 0.028 0.000 1.519 236 R CA -0.611 55.491 56.100 0.003 0.000 1.310 236 R CB -0.307 29.990 30.300 -0.005 0.000 1.109 236 R HN -0.106 nan 8.270 nan 0.000 0.432 237 I N 1.598 122.194 120.570 0.042 0.000 2.208 237 I HA -0.253 3.933 4.170 0.027 0.000 0.245 237 I C 2.633 178.843 176.117 0.155 0.000 1.097 237 I CA 1.184 62.545 61.300 0.102 0.000 1.363 237 I CB -0.211 37.833 38.000 0.072 0.000 1.051 237 I HN 0.296 nan 8.210 nan 0.000 0.413 238 R N 1.777 122.332 120.500 0.092 0.000 2.119 238 R HA -0.207 4.149 4.340 0.027 0.000 0.246 238 R C 2.103 178.470 176.300 0.110 0.000 1.146 238 R CA 2.053 58.213 56.100 0.100 0.000 0.962 238 R CB -0.706 29.633 30.300 0.064 0.000 0.863 238 R HN 0.386 nan 8.270 nan 0.000 0.442 239 A N -1.000 121.863 122.820 0.072 0.000 2.067 239 A HA 0.075 4.411 4.320 0.027 0.000 0.219 239 A C 2.140 179.735 177.584 0.018 0.000 1.158 239 A CA 1.295 53.357 52.037 0.042 0.000 0.661 239 A CB -0.744 18.269 19.000 0.022 0.000 0.801 239 A HN 0.531 nan 8.150 nan 0.000 0.452 240 G N -1.924 106.894 108.800 0.031 0.000 2.683 240 G HA2 0.321 4.297 3.960 0.027 0.000 0.213 240 G HA3 0.321 4.297 3.960 0.027 0.000 0.213 240 G C 0.172 174.903 174.900 -0.281 0.000 1.142 240 G CA -0.095 44.943 45.100 -0.104 0.000 0.793 240 G HN 0.297 nan 8.290 nan 0.000 0.534 241 F N 0.805 120.657 119.950 -0.165 0.000 2.450 241 F HA 0.478 5.019 4.527 0.023 0.000 0.332 241 F C -1.971 173.738 175.800 -0.151 0.000 1.093 241 F CA -2.528 55.308 58.000 -0.273 0.000 1.003 241 F CB 1.846 40.683 39.000 -0.272 0.000 1.151 241 F HN -0.183 nan 8.300 nan 0.000 0.474 242 P HA 0.085 nan 4.420 nan 0.000 0.269 242 P C 0.029 177.479 177.300 0.251 0.000 1.215 242 P CA 0.052 63.222 63.100 0.118 0.000 0.780 242 P CB 0.742 32.550 31.700 0.180 0.000 0.898 243 A N 2.534 125.466 122.820 0.187 0.000 2.024 243 A HA -0.203 4.133 4.320 0.027 0.000 0.220 243 A C 1.540 179.247 177.584 0.205 0.000 1.164 243 A CA 1.988 54.127 52.037 0.171 0.000 0.643 243 A CB -1.167 17.900 19.000 0.111 0.000 0.806 243 A HN 0.677 nan 8.150 nan 0.000 0.451 244 D N -2.317 118.231 120.400 0.246 0.000 2.363 244 D HA -0.043 4.613 4.640 0.027 0.000 0.226 244 D C -0.032 176.401 176.300 0.221 0.000 1.020 244 D CA -0.082 54.035 54.000 0.196 0.000 0.892 244 D CB -0.405 40.477 40.800 0.137 0.000 0.900 244 D HN 0.504 nan 8.370 nan 0.000 0.531 245 W N 1.849 123.226 121.300 0.128 0.000 2.316 245 W HA 0.350 5.026 4.660 0.027 0.000 0.311 245 W C 0.911 177.502 176.519 0.121 0.000 1.217 245 W CA -0.943 56.494 57.345 0.153 0.000 1.199 245 W CB 0.831 30.418 29.460 0.211 0.000 1.202 245 W HN -0.321 nan 8.180 nan 0.000 0.528 246 K N 2.461 123.056 120.400 0.325 0.000 2.298 246 K HA 0.458 4.794 4.320 0.027 0.000 0.280 246 K C -1.125 175.660 176.600 0.308 0.000 1.032 246 K CA -0.225 56.219 56.287 0.261 0.000 0.958 246 K CB 0.696 33.297 32.500 0.168 0.000 0.978 246 K HN 0.352 nan 8.250 nan 0.000 0.472 247 V N 6.610 126.646 119.914 0.202 0.000 2.577 247 V HA 0.375 4.511 4.120 0.027 0.000 0.303 247 V C -0.241 175.941 176.094 0.146 0.000 1.042 247 V CA -0.884 61.496 62.300 0.134 0.000 0.872 247 V CB 1.333 33.181 31.823 0.042 0.000 0.998 247 V HN 0.754 nan 8.190 nan 0.000 0.423 248 I N 2.514 123.190 120.570 0.177 0.000 2.530 248 I HA 0.961 5.147 4.170 0.027 0.000 0.297 248 I C -1.188 174.985 176.117 0.094 0.000 1.011 248 I CA -0.210 61.181 61.300 0.151 0.000 1.107 248 I CB 2.258 40.396 38.000 0.230 0.000 1.285 248 I HN 0.741 nan 8.210 nan 0.000 0.436 249 D N 3.999 124.443 120.400 0.072 0.000 2.622 249 D HA 0.407 5.063 4.640 0.027 0.000 0.255 249 D C -1.734 174.591 176.300 0.041 0.000 1.246 249 D CA -0.722 53.307 54.000 0.049 0.000 0.795 249 D CB 2.359 43.176 40.800 0.029 0.000 1.369 249 D HN 0.575 nan 8.370 nan 0.000 0.425 250 K N 0.479 120.901 120.400 0.036 0.000 2.471 250 K HA 0.477 4.813 4.320 0.027 0.000 0.252 250 K C -0.770 175.844 176.600 0.024 0.000 0.938 250 K CA -0.315 55.985 56.287 0.021 0.000 0.796 250 K CB 1.562 34.077 32.500 0.025 0.000 1.161 250 K HN 0.591 nan 8.250 nan 0.000 0.425 251 T N -0.104 114.456 114.554 0.010 0.000 2.902 251 T HA 0.833 5.199 4.350 0.027 0.000 0.280 251 T C 0.284 175.003 174.700 0.032 0.000 0.992 251 T CA -0.773 61.337 62.100 0.016 0.000 1.015 251 T CB 1.609 70.480 68.868 0.004 0.000 1.044 251 T HN 0.569 nan 8.240 nan 0.000 0.520 252 G N 0.028 108.855 108.800 0.044 0.000 2.719 252 G HA2 0.598 4.574 3.960 0.027 0.000 0.298 252 G HA3 0.598 4.574 3.960 0.027 0.000 0.298 252 G C -1.231 173.701 174.900 0.053 0.000 1.411 252 G CA -0.780 44.361 45.100 0.069 0.000 0.991 252 G HN 0.863 nan 8.290 nan 0.000 0.509 253 T N -0.167 114.420 114.554 0.054 0.000 2.933 253 T HA 0.856 5.222 4.350 0.027 0.000 0.305 253 T C 0.118 174.841 174.700 0.038 0.000 1.092 253 T CA -0.080 62.042 62.100 0.037 0.000 1.008 253 T CB 2.066 70.946 68.868 0.020 0.000 1.102 253 T HN 1.275 nan 8.240 nan 0.000 0.469 254 G N 0.810 109.623 108.800 0.023 0.000 2.682 254 G HA2 0.583 4.559 3.960 0.027 0.000 0.303 254 G HA3 0.583 4.559 3.960 0.027 0.000 0.303 254 G C -1.622 173.237 174.900 -0.068 0.000 1.341 254 G CA -0.782 44.318 45.100 0.000 0.000 0.784 254 G HN 0.589 nan 8.290 nan 0.000 0.497 255 D N -0.926 119.378 120.400 -0.160 0.000 2.384 255 D HA 0.217 4.873 4.640 0.027 0.000 0.244 255 D C -0.089 176.122 176.300 -0.148 0.000 1.251 255 D CA 0.685 54.431 54.000 -0.423 0.000 0.961 255 D CB 0.412 40.622 40.800 -0.983 0.000 1.116 255 D HN 0.487 nan 8.370 nan 0.000 0.484 256 Y N -0.613 119.558 120.300 -0.215 0.000 3.825 256 Y HA -0.202 4.364 4.550 0.027 0.000 0.221 256 Y C 1.338 177.223 175.900 -0.024 0.000 1.195 256 Y CA 0.524 58.583 58.100 -0.068 0.000 1.699 256 Y CB -1.928 36.518 38.460 -0.024 0.000 1.531 256 Y HN 0.776 nan 8.280 nan 0.000 0.640 257 G N 0.084 108.913 108.800 0.047 0.000 2.198 257 G HA2 -0.371 3.605 3.960 0.027 0.000 0.260 257 G HA3 -0.371 3.605 3.960 0.027 0.000 0.260 257 G C 0.228 175.168 174.900 0.068 0.000 1.025 257 G CA 0.110 45.243 45.100 0.055 0.000 0.769 257 G HN 0.539 nan 8.290 nan 0.000 0.507 258 R N 0.130 120.672 120.500 0.071 0.000 2.347 258 R HA 0.563 4.919 4.340 0.027 0.000 0.304 258 R C 0.350 176.680 176.300 0.050 0.000 1.072 258 R CA 0.805 56.956 56.100 0.085 0.000 0.980 258 R CB 0.955 31.319 30.300 0.106 0.000 0.986 258 R HN 0.764 nan 8.270 nan 0.000 0.448 259 A N 4.124 126.967 122.820 0.038 0.000 2.442 259 A HA 0.413 4.749 4.320 0.027 0.000 0.284 259 A C -1.305 176.270 177.584 -0.015 0.000 1.058 259 A CA -1.030 51.011 52.037 0.007 0.000 0.738 259 A CB 1.013 20.003 19.000 -0.018 0.000 1.242 259 A HN 0.665 nan 8.150 nan 0.000 0.421 260 N N 1.090 119.788 118.700 -0.003 0.000 2.328 260 N HA 0.736 5.492 4.740 0.027 0.000 0.299 260 N C -1.813 173.690 175.510 -0.012 0.000 1.179 260 N CA -0.388 52.648 53.050 -0.023 0.000 0.793 260 N CB 2.163 40.657 38.487 0.012 0.000 1.366 260 N HN 0.626 nan 8.380 nan 0.000 0.493 261 D N 0.513 120.899 120.400 -0.023 0.000 2.966 261 D HA 0.386 5.042 4.640 0.027 0.000 0.222 261 D C -1.085 175.217 176.300 0.003 0.000 1.292 261 D CA -0.466 53.532 54.000 -0.003 0.000 0.907 261 D CB 1.221 42.017 40.800 -0.007 0.000 1.621 261 D HN 0.490 nan 8.370 nan 0.000 0.557 262 I N 0.222 120.808 120.570 0.028 0.000 2.433 262 I HA 0.970 5.155 4.170 0.027 0.000 0.292 262 I C -0.763 175.373 176.117 0.032 0.000 1.001 262 I CA -0.783 60.540 61.300 0.038 0.000 1.119 262 I CB 1.899 39.943 38.000 0.072 0.000 1.289 262 I HN 0.361 nan 8.210 nan 0.000 0.438 263 A N 5.260 128.088 122.820 0.014 0.000 2.515 263 A HA 0.854 5.190 4.320 0.027 0.000 0.296 263 A C -1.149 176.410 177.584 -0.041 0.000 1.094 263 A CA -0.675 51.358 52.037 -0.007 0.000 0.718 263 A CB 2.071 21.048 19.000 -0.039 0.000 1.307 263 A HN 0.567 nan 8.150 nan 0.000 0.408 264 V N 1.248 121.125 119.914 -0.062 0.000 2.459 264 V HA 0.643 4.779 4.120 0.027 0.000 0.295 264 V C -0.029 175.921 176.094 -0.240 0.000 1.029 264 V CA -0.448 61.719 62.300 -0.222 0.000 0.874 264 V CB 1.251 32.877 31.823 -0.328 0.000 0.985 264 V HN 1.244 nan 8.190 nan 0.000 0.438 265 V N 0.969 120.691 119.914 -0.320 0.000 2.769 265 V HA 0.712 4.848 4.120 0.027 0.000 0.312 265 V C -1.328 174.706 176.094 -0.099 0.000 1.061 265 V CA -0.635 61.589 62.300 -0.126 0.000 0.931 265 V CB 2.455 34.061 31.823 -0.362 0.000 1.010 265 V HN 0.845 nan 8.190 nan 0.000 0.433 266 W N 2.714 124.095 121.300 0.135 0.000 2.600 266 W HA 0.549 5.224 4.660 0.024 0.000 0.325 266 W C 0.507 176.909 176.519 -0.195 0.000 1.034 266 W CA -0.240 57.116 57.345 0.018 0.000 1.226 266 W CB 2.415 31.849 29.460 -0.044 0.000 1.379 266 W HN 1.011 nan 8.180 nan 0.000 0.466 267 S N 2.564 118.022 115.700 -0.404 0.000 2.580 267 S HA 0.110 4.596 4.470 0.027 0.000 0.266 267 S C -1.475 172.769 174.600 -0.594 0.000 1.354 267 S CA -0.558 56.882 58.200 -1.267 0.000 1.008 267 S CB 0.952 63.567 63.200 -0.975 0.000 0.898 267 S HN 0.263 nan 8.310 nan 0.000 0.555 268 P HA -0.054 nan 4.420 nan 0.000 0.220 268 P C 1.058 178.263 177.300 -0.158 0.000 1.144 268 P CA 1.436 64.383 63.100 -0.255 0.000 0.800 268 P CB -0.425 31.166 31.700 -0.181 0.000 0.772 269 T N -6.056 108.399 114.554 -0.166 0.000 3.145 269 T HA 0.456 4.822 4.350 0.027 0.000 0.255 269 T C 1.256 175.927 174.700 -0.047 0.000 1.039 269 T CA 0.148 62.196 62.100 -0.086 0.000 0.928 269 T CB -0.487 68.342 68.868 -0.065 0.000 1.029 269 T HN 0.205 nan 8.240 nan 0.000 0.554 270 G N 0.950 109.738 108.800 -0.020 0.000 2.149 270 G HA2 -0.200 3.776 3.960 0.027 0.000 0.235 270 G HA3 -0.200 3.776 3.960 0.027 0.000 0.235 270 G C -0.109 174.874 174.900 0.138 0.000 1.018 270 G CA -0.168 44.996 45.100 0.106 0.000 0.728 270 G HN 0.675 nan 8.290 nan 0.000 0.508 271 V N 2.471 122.395 119.914 0.017 0.000 2.364 271 V HA 0.490 4.626 4.120 0.027 0.000 0.272 271 V C -1.255 174.673 176.094 -0.278 0.000 1.036 271 V CA -1.346 60.880 62.300 -0.123 0.000 0.880 271 V CB 1.489 33.242 31.823 -0.115 0.000 0.991 271 V HN 0.290 nan 8.190 nan 0.000 0.460 272 P HA 0.491 nan 4.420 nan 0.000 0.284 272 P C -1.639 175.182 177.300 -0.798 0.000 1.258 272 P CA -0.479 62.138 63.100 -0.806 0.000 0.824 272 P CB 1.067 32.236 31.700 -0.886 0.000 1.038 273 Y N -0.795 119.304 120.300 -0.336 0.000 2.504 273 Y HA 0.359 4.925 4.550 0.026 0.000 0.344 273 Y C -0.106 175.665 175.900 -0.215 0.000 1.023 273 Y CA -1.079 56.919 58.100 -0.171 0.000 1.020 273 Y CB 2.092 40.544 38.460 -0.014 0.000 1.282 273 Y HN 0.010 nan 8.280 nan 0.000 0.454 274 V N 3.717 123.637 119.914 0.011 0.000 2.427 274 V HA 0.565 4.701 4.120 0.027 0.000 0.286 274 V C -0.656 175.455 176.094 0.028 0.000 1.034 274 V CA -0.769 61.523 62.300 -0.013 0.000 0.893 274 V CB 1.458 33.285 31.823 0.008 0.000 0.982 274 V HN 0.532 nan 8.190 nan 0.000 0.452 275 V N 3.994 123.915 119.914 0.012 0.000 2.443 275 V HA 0.770 4.906 4.120 0.027 0.000 0.293 275 V C 0.109 176.220 176.094 0.028 0.000 1.021 275 V CA -0.533 61.782 62.300 0.026 0.000 0.848 275 V CB 1.644 33.488 31.823 0.035 0.000 0.998 275 V HN 0.972 nan 8.190 nan 0.000 0.424 276 A N 4.892 127.735 122.820 0.038 0.000 2.304 276 A HA 0.887 5.223 4.320 0.027 0.000 0.314 276 A C -0.894 176.658 177.584 -0.054 0.000 1.187 276 A CA -0.533 51.512 52.037 0.014 0.000 0.810 276 A CB 1.467 20.500 19.000 0.053 0.000 1.183 276 A HN 0.687 nan 8.150 nan 0.000 0.487 277 V N 4.145 124.002 119.914 -0.094 0.000 2.483 277 V HA 0.561 4.697 4.120 0.027 0.000 0.297 277 V C -0.254 175.703 176.094 -0.229 0.000 1.027 277 V CA -0.150 62.047 62.300 -0.172 0.000 0.855 277 V CB 1.379 33.124 31.823 -0.129 0.000 0.995 277 V HN 0.976 nan 8.190 nan 0.000 0.424 278 M N 4.129 123.482 119.600 -0.412 0.000 2.457 278 M HA 0.773 5.269 4.480 0.027 0.000 0.300 278 M C -0.567 175.398 176.300 -0.557 0.000 1.141 278 M CA -0.441 54.534 55.300 -0.541 0.000 0.901 278 M CB 2.579 34.653 32.600 -0.875 0.000 1.687 278 M HN 0.702 nan 8.290 nan 0.000 0.449 279 S N 0.670 116.258 115.700 -0.186 0.000 2.550 279 S HA 0.881 5.367 4.470 0.027 0.000 0.270 279 S C -1.970 172.754 174.600 0.207 0.000 1.145 279 S CA -0.891 57.347 58.200 0.064 0.000 0.852 279 S CB 2.542 65.736 63.200 -0.010 0.000 1.119 279 S HN 0.770 nan 8.310 nan 0.000 0.465 280 D N -0.341 120.212 120.400 0.254 0.000 2.579 280 D HA 0.535 5.191 4.640 0.027 0.000 0.257 280 D C -1.021 175.365 176.300 0.143 0.000 1.176 280 D CA -0.910 53.196 54.000 0.177 0.000 0.914 280 D CB 0.888 41.786 40.800 0.163 0.000 1.431 280 D HN 0.581 nan 8.370 nan 0.000 0.454 281 R N 0.233 120.813 120.500 0.133 0.000 2.738 281 R HA 0.566 4.922 4.340 0.027 0.000 0.280 281 R C 0.357 176.739 176.300 0.137 0.000 1.456 281 R CA -0.462 55.712 56.100 0.125 0.000 1.612 281 R CB 1.132 31.502 30.300 0.117 0.000 1.286 281 R HN 0.519 nan 8.270 nan 0.000 0.660 282 A N 0.638 123.529 122.820 0.118 0.000 2.024 282 A HA -0.125 4.211 4.320 0.027 0.000 0.220 282 A C 2.095 179.758 177.584 0.133 0.000 1.164 282 A CA 1.891 54.004 52.037 0.126 0.000 0.643 282 A CB -0.437 18.564 19.000 0.002 0.000 0.806 282 A HN 0.619 nan 8.150 nan 0.000 0.451 283 G N -0.832 108.027 108.800 0.098 0.000 2.470 283 G HA2 0.081 4.057 3.960 0.027 0.000 0.220 283 G HA3 0.081 4.057 3.960 0.027 0.000 0.220 283 G C 1.237 176.192 174.900 0.092 0.000 1.121 283 G CA 1.044 46.194 45.100 0.084 0.000 0.766 283 G HN 0.723 nan 8.290 nan 0.000 0.553 284 G N -0.637 108.227 108.800 0.107 0.000 3.042 284 G HA2 0.453 4.429 3.960 0.027 0.000 0.212 284 G HA3 0.453 4.429 3.960 0.027 0.000 0.212 284 G C 0.939 175.900 174.900 0.102 0.000 1.166 284 G CA 0.525 45.680 45.100 0.091 0.000 0.767 284 G HN 1.232 nan 8.290 nan 0.000 0.546 285 G N -0.776 108.124 108.800 0.167 0.000 2.725 285 G HA2 -0.294 3.682 3.960 0.027 0.000 0.220 285 G HA3 -0.294 3.682 3.960 0.027 0.000 0.220 285 G C 0.446 175.379 174.900 0.054 0.000 1.357 285 G CA 0.169 45.387 45.100 0.197 0.000 0.866 285 G HN 0.422 nan 8.290 nan 0.000 0.548 286 Y N 1.411 121.505 120.300 -0.344 0.000 2.193 286 Y HA -0.155 4.412 4.550 0.029 0.000 0.285 286 Y C 2.607 178.247 175.900 -0.433 0.000 1.166 286 Y CA 2.988 60.569 58.100 -0.864 0.000 1.181 286 Y CB 0.140 38.262 38.460 -0.563 0.000 0.976 286 Y HN 0.608 nan 8.280 nan 0.000 0.520 287 D N -0.012 120.337 120.400 -0.085 0.000 2.328 287 D HA 0.114 4.770 4.640 0.027 0.000 0.221 287 D C 0.584 176.852 176.300 -0.054 0.000 1.072 287 D CA 0.470 54.435 54.000 -0.059 0.000 0.850 287 D CB -0.767 40.055 40.800 0.036 0.000 0.922 287 D HN 0.290 nan 8.370 nan 0.000 0.516 288 A N 1.182 123.974 122.820 -0.047 0.000 2.580 288 A HA -0.020 4.316 4.320 0.027 0.000 0.244 288 A C 0.616 178.196 177.584 -0.007 0.000 1.045 288 A CA 0.129 52.169 52.037 0.005 0.000 0.761 288 A CB 0.072 19.104 19.000 0.052 0.000 0.962 288 A HN 0.083 nan 8.150 nan 0.000 0.512 289 E N 2.930 123.140 120.200 0.016 0.000 2.366 289 E HA 0.177 4.543 4.350 0.027 0.000 0.266 289 E C -2.266 174.352 176.600 0.030 0.000 1.015 289 E CA -1.387 55.024 56.400 0.018 0.000 0.906 289 E CB 0.158 29.877 29.700 0.032 0.000 0.979 289 E HN 0.397 nan 8.360 nan 0.000 0.443 290 P HA 0.095 nan 4.420 nan 0.000 0.271 290 P C -0.403 176.910 177.300 0.021 0.000 1.218 290 P CA -0.000 63.111 63.100 0.018 0.000 0.780 290 P CB 0.614 32.317 31.700 0.006 0.000 0.901 291 R N 2.783 123.284 120.500 0.002 0.000 2.407 291 R HA 0.155 4.511 4.340 0.027 0.000 0.298 291 R C 0.759 176.998 176.300 -0.101 0.000 1.166 291 R CA -0.321 55.770 56.100 -0.016 0.000 1.006 291 R CB 0.594 30.919 30.300 0.042 0.000 1.145 291 R HN 0.556 nan 8.270 nan 0.000 0.538 292 E N 1.439 121.608 120.200 -0.052 0.000 2.118 292 E HA -0.209 4.157 4.350 0.027 0.000 0.195 292 E C 1.575 178.116 176.600 -0.099 0.000 0.992 292 E CA 1.721 58.085 56.400 -0.061 0.000 0.804 292 E CB 0.190 29.878 29.700 -0.020 0.000 0.741 292 E HN 0.579 nan 8.360 nan 0.000 0.458 293 A N 1.353 124.120 122.820 -0.089 0.000 1.978 293 A HA -0.174 4.162 4.320 0.027 0.000 0.220 293 A C 2.159 179.592 177.584 -0.252 0.000 1.170 293 A CA 0.970 52.966 52.037 -0.068 0.000 0.636 293 A CB -0.451 18.617 19.000 0.113 0.000 0.810 293 A HN 0.223 nan 8.150 nan 0.000 0.448 294 L N -0.078 120.754 121.223 -0.652 0.000 2.046 294 L HA -0.127 4.229 4.340 0.027 0.000 0.208 294 L C 2.221 178.909 176.870 -0.304 0.000 1.077 294 L CA 1.777 56.157 54.840 -0.767 0.000 0.747 294 L CB -0.471 41.064 42.059 -0.874 0.000 0.896 294 L HN 0.426 nan 8.230 nan 0.000 0.432 295 L N -0.884 120.210 121.223 -0.216 0.000 2.093 295 L HA -0.094 4.262 4.340 0.027 0.000 0.208 295 L C 2.668 179.494 176.870 -0.073 0.000 1.085 295 L CA 0.994 55.760 54.840 -0.123 0.000 0.755 295 L CB -1.172 40.831 42.059 -0.094 0.000 0.904 295 L HN 0.353 nan 8.230 nan 0.000 0.435 296 A N 0.179 122.958 122.820 -0.068 0.000 1.898 296 A HA -0.185 4.151 4.320 0.027 0.000 0.216 296 A C 2.212 179.771 177.584 -0.041 0.000 1.181 296 A CA 1.415 53.431 52.037 -0.035 0.000 0.620 296 A CB -0.365 18.623 19.000 -0.021 0.000 0.819 296 A HN 0.415 nan 8.150 nan 0.000 0.442 297 E N -0.247 119.930 120.200 -0.038 0.000 2.051 297 E HA -0.131 4.235 4.350 0.027 0.000 0.192 297 E C 2.384 178.979 176.600 -0.007 0.000 0.991 297 E CA 0.957 57.348 56.400 -0.015 0.000 0.799 297 E CB -0.303 29.422 29.700 0.042 0.000 0.748 297 E HN 0.600 nan 8.360 nan 0.000 0.449 298 A N 1.686 124.515 122.820 0.015 0.000 1.883 298 A HA -0.146 4.190 4.320 0.027 0.000 0.217 298 A C 2.427 180.057 177.584 0.078 0.000 1.186 298 A CA 1.845 53.955 52.037 0.121 0.000 0.624 298 A CB -0.659 18.347 19.000 0.010 0.000 0.822 298 A HN 0.294 nan 8.150 nan 0.000 0.444 299 A N -1.055 121.761 122.820 -0.006 0.000 1.972 299 A HA -0.084 4.252 4.320 0.027 0.000 0.219 299 A C 2.270 179.701 177.584 -0.256 0.000 1.169 299 A CA 2.275 54.286 52.037 -0.042 0.000 0.635 299 A CB -1.220 17.813 19.000 0.054 0.000 0.810 299 A HN 0.450 nan 8.150 nan 0.000 0.446 300 T N -0.791 113.635 114.554 -0.213 0.000 2.746 300 T HA -0.179 4.187 4.350 0.027 0.000 0.267 300 T C 1.898 176.417 174.700 -0.301 0.000 1.039 300 T CA 1.562 63.487 62.100 -0.290 0.000 1.142 300 T CB -0.660 68.101 68.868 -0.178 0.000 0.866 300 T HN 0.594 nan 8.240 nan 0.000 0.444 301 C N 0.987 120.165 119.300 -0.203 0.000 2.429 301 C HA 0.003 4.479 4.460 0.027 0.000 0.277 301 C C 2.859 177.712 174.990 -0.227 0.000 1.262 301 C CA 0.062 58.944 59.018 -0.226 0.000 1.733 301 C CB -1.190 26.386 27.740 -0.273 0.000 2.010 301 C HN 0.354 nan 8.230 nan 0.000 0.483 302 V N 1.508 121.327 119.914 -0.159 0.000 2.295 302 V HA -0.232 3.904 4.120 0.027 0.000 0.246 302 V C 2.750 178.608 176.094 -0.395 0.000 1.049 302 V CA 2.319 64.521 62.300 -0.163 0.000 1.024 302 V CB -1.313 30.488 31.823 -0.036 0.000 0.648 302 V HN 0.594 nan 8.190 nan 0.000 0.447 303 A N 0.492 122.848 122.820 -0.775 0.000 1.908 303 A HA -0.127 4.209 4.320 0.027 0.000 0.218 303 A C 2.428 179.630 177.584 -0.636 0.000 1.181 303 A CA 1.997 53.328 52.037 -1.176 0.000 0.627 303 A CB -1.293 16.654 19.000 -1.755 0.000 0.818 303 A HN 0.553 nan 8.150 nan 0.000 0.445 304 G N -0.649 107.886 108.800 -0.441 0.000 2.442 304 G HA2 -0.143 3.833 3.960 0.027 0.000 0.219 304 G HA3 -0.143 3.833 3.960 0.027 0.000 0.219 304 G C 1.469 176.248 174.900 -0.203 0.000 1.141 304 G CA 1.344 46.281 45.100 -0.273 0.000 0.763 304 G HN 0.355 nan 8.290 nan 0.000 0.554 305 V N 0.665 120.452 119.914 -0.211 0.000 2.453 305 V HA 0.016 4.152 4.120 0.027 0.000 0.247 305 V C 2.688 178.705 176.094 -0.127 0.000 1.048 305 V CA 1.105 63.317 62.300 -0.147 0.000 1.049 305 V CB -0.207 31.535 31.823 -0.135 0.000 0.672 305 V HN 0.337 nan 8.190 nan 0.000 0.457 306 L N -0.261 120.846 121.223 -0.193 0.000 2.492 306 L HA 0.245 4.601 4.340 0.027 0.000 0.223 306 L C 1.417 178.327 176.870 0.066 0.000 1.132 306 L CA 0.223 54.960 54.840 -0.172 0.000 0.850 306 L CB -0.475 41.344 42.059 -0.401 0.000 0.966 306 L HN 0.310 nan 8.230 nan 0.000 0.454 307 A N 0.000 122.842 122.820 0.036 0.000 2.254 307 A HA 0.000 4.336 4.320 0.027 0.000 0.244 307 A CA 0.000 52.160 52.037 0.205 0.000 0.836 307 A CB 0.000 19.055 19.000 0.091 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486