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 1jhs_1_A DATA FIRST_RESID 31 DATA SEQUENCE MNNKEVELYG GAITTVVPPG FIDASTLREV PDTQAVYVNS RRDEEEFEDG DATA SEQUENCE LATNESIIVD LLETVDKSDL KEAWQFHVED LTELNGTTKW EALQEDTVQQ DATA SEQUENCE GTKFTGLVME VANKWGKPDL AQTVVIGVAL IRLTQFDTDV VISINVPLTK DATA SEQUENCE EEASQASNKE LPARCHAVYQ LLQEMVRKFH VVDTSLFA 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 31 M HA 0.000 nan 4.480 nan 0.000 0.227 31 M C 0.000 176.310 176.300 0.017 0.000 1.140 31 M CA 0.000 55.312 55.300 0.020 0.000 0.988 31 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 32 N N 0.837 119.550 118.700 0.021 0.000 2.642 32 N HA 0.342 5.088 4.740 0.010 0.000 0.308 32 N C -1.766 173.745 175.510 0.001 0.000 1.914 32 N CA -0.187 52.878 53.050 0.025 0.000 0.893 32 N CB 0.247 38.771 38.487 0.062 0.000 1.322 32 N HN 0.613 nan 8.380 nan 0.000 0.490 33 N N 0.563 119.240 118.700 -0.039 0.000 2.479 33 N HA 0.092 4.838 4.740 0.010 0.000 0.257 33 N C -0.296 175.177 175.510 -0.062 0.000 1.232 33 N CA 0.232 53.231 53.050 -0.084 0.000 0.920 33 N CB 0.770 39.185 38.487 -0.121 0.000 1.105 33 N HN 0.373 nan 8.380 nan 0.000 0.444 34 K N 0.060 120.415 120.400 -0.076 0.000 2.267 34 K HA 0.321 4.647 4.320 0.010 0.000 0.246 34 K C -0.814 175.742 176.600 -0.072 0.000 0.954 34 K CA -0.883 55.374 56.287 -0.050 0.000 0.824 34 K CB 1.928 34.415 32.500 -0.021 0.000 1.167 34 K HN 0.431 nan 8.250 nan 0.000 0.431 35 E N 1.786 121.958 120.200 -0.047 0.000 2.392 35 E HA 0.112 4.468 4.350 0.010 0.000 0.264 35 E C -0.624 175.943 176.600 -0.053 0.000 1.024 35 E CA -0.654 55.716 56.400 -0.049 0.000 0.903 35 E CB 0.801 30.488 29.700 -0.022 0.000 0.963 35 E HN 0.486 nan 8.360 nan 0.000 0.432 36 V N 0.622 120.492 119.914 -0.073 0.000 3.007 36 V HA 0.522 4.648 4.120 0.010 0.000 0.311 36 V C -0.720 175.356 176.094 -0.030 0.000 1.120 36 V CA -1.049 61.220 62.300 -0.051 0.000 0.980 36 V CB 1.870 33.621 31.823 -0.120 0.000 1.033 36 V HN 0.708 nan 8.190 nan 0.000 0.429 37 E N 2.518 122.721 120.200 0.005 0.000 2.175 37 E HA 0.664 5.020 4.350 0.010 0.000 0.278 37 E C -1.218 175.385 176.600 0.005 0.000 0.969 37 E CA -0.553 55.847 56.400 -0.000 0.000 0.796 37 E CB 2.096 31.797 29.700 0.002 0.000 1.104 37 E HN 0.586 nan 8.360 nan 0.000 0.395 38 L N 2.477 123.692 121.223 -0.013 0.000 2.322 38 L HA 0.389 4.735 4.340 0.010 0.000 0.269 38 L C -0.445 176.402 176.870 -0.039 0.000 1.012 38 L CA -1.155 53.622 54.840 -0.105 0.000 0.815 38 L CB 0.755 42.739 42.059 -0.126 0.000 1.295 38 L HN 0.702 nan 8.230 nan 0.000 0.438 39 Y N 1.067 121.368 120.300 0.002 0.000 3.001 39 Y HA -0.221 4.332 4.550 0.005 0.000 0.199 39 Y C 1.394 177.260 175.900 -0.056 0.000 1.320 39 Y CA 0.735 58.812 58.100 -0.039 0.000 0.974 39 Y CB -1.864 36.552 38.460 -0.072 0.000 1.291 39 Y HN 0.987 nan 8.280 nan 0.000 0.465 40 G N -1.241 107.577 108.800 0.031 0.000 2.175 40 G HA2 0.003 3.969 3.960 0.010 0.000 0.265 40 G HA3 0.003 3.969 3.960 0.010 0.000 0.265 40 G C 1.228 176.131 174.900 0.004 0.000 0.979 40 G CA 1.068 46.174 45.100 0.011 0.000 0.663 40 G HN 2.139 nan 8.290 nan 0.000 0.533 41 G N -1.746 107.061 108.800 0.012 0.000 2.184 41 G HA2 0.204 4.170 3.960 0.010 0.000 0.206 41 G HA3 0.204 4.170 3.960 0.010 0.000 0.206 41 G C 1.280 176.174 174.900 -0.008 0.000 0.995 41 G CA 1.130 46.229 45.100 -0.001 0.000 0.651 41 G HN 1.951 nan 8.290 nan 0.000 0.511 42 A N -0.681 122.139 122.820 -0.000 0.000 2.066 42 A HA 0.648 4.974 4.320 0.010 0.000 0.218 42 A C 1.024 178.584 177.584 -0.039 0.000 1.157 42 A CA 1.307 53.316 52.037 -0.046 0.000 0.670 42 A CB 0.075 19.005 19.000 -0.116 0.000 0.804 42 A HN 0.779 nan 8.150 nan 0.000 0.453 43 I N -0.598 119.974 120.570 0.002 0.000 2.769 43 I HA 0.370 4.546 4.170 0.010 0.000 0.298 43 I C -0.448 175.610 176.117 -0.098 0.000 1.128 43 I CA -0.566 60.684 61.300 -0.083 0.000 1.031 43 I CB 2.747 40.736 38.000 -0.018 0.000 1.235 43 I HN 0.146 nan 8.210 nan 0.000 0.423 44 T N 0.110 114.554 114.554 -0.183 0.000 2.906 44 T HA 0.806 5.162 4.350 0.010 0.000 0.295 44 T C -0.562 174.034 174.700 -0.175 0.000 1.061 44 T CA -0.613 61.417 62.100 -0.117 0.000 1.000 44 T CB 2.417 71.261 68.868 -0.040 0.000 1.103 44 T HN 0.731 nan 8.240 nan 0.000 0.486 45 T N -0.244 114.248 114.554 -0.104 0.000 2.647 45 T HA 0.682 5.038 4.350 0.010 0.000 0.302 45 T C -1.545 173.097 174.700 -0.097 0.000 1.389 45 T CA 0.067 62.121 62.100 -0.076 0.000 1.037 45 T CB 1.023 69.903 68.868 0.019 0.000 1.755 45 T HN 1.604 nan 8.240 nan 0.000 0.467 46 V N 0.446 120.289 119.914 -0.119 0.000 3.040 46 V HA 1.016 5.142 4.120 0.010 0.000 0.312 46 V C -0.528 175.413 176.094 -0.256 0.000 1.115 46 V CA -0.453 61.750 62.300 -0.162 0.000 0.998 46 V CB 1.125 32.876 31.823 -0.120 0.000 1.042 46 V HN 1.222 nan 8.190 nan 0.000 0.433 47 V N -0.964 118.762 119.914 -0.314 0.000 3.114 47 V HA 0.853 4.979 4.120 0.010 0.000 0.308 47 V C -3.064 172.800 176.094 -0.383 0.000 1.168 47 V CA -2.539 59.494 62.300 -0.445 0.000 1.015 47 V CB 1.839 33.282 31.823 -0.632 0.000 1.050 47 V HN 0.803 nan 8.190 nan 0.000 0.433 48 P HA 0.363 nan 4.420 nan 0.000 0.272 48 P C -2.759 174.457 177.300 -0.139 0.000 1.230 48 P CA -1.287 61.582 63.100 -0.385 0.000 0.788 48 P CB -0.117 31.238 31.700 -0.576 0.000 0.949 49 P HA 0.034 nan 4.420 nan 0.000 0.272 49 P C 0.737 178.035 177.300 -0.004 0.000 1.223 49 P CA 0.678 63.803 63.100 0.041 0.000 0.784 49 P CB 0.255 32.051 31.700 0.160 0.000 0.923 50 G N 0.513 109.365 108.800 0.087 0.000 2.176 50 G HA2 -0.239 3.728 3.960 0.010 0.000 0.253 50 G HA3 -0.239 3.728 3.960 0.010 0.000 0.253 50 G C -0.289 174.645 174.900 0.057 0.000 0.979 50 G CA -0.396 44.722 45.100 0.030 0.000 0.641 50 G HN 0.399 nan 8.290 nan 0.000 0.530 51 F N 0.724 120.652 119.950 -0.036 0.000 2.410 51 F HA 0.705 5.237 4.527 0.008 0.000 0.349 51 F C 0.673 176.556 175.800 0.138 0.000 1.117 51 F CA -1.282 56.743 58.000 0.043 0.000 1.104 51 F CB 1.346 40.376 39.000 0.049 0.000 1.122 51 F HN 0.147 nan 8.300 nan 0.000 0.483 52 I N 3.215 123.901 120.570 0.194 0.000 2.498 52 I HA 0.269 4.445 4.170 0.010 0.000 0.301 52 I C -0.409 175.693 176.117 -0.026 0.000 0.984 52 I CA -0.730 60.636 61.300 0.110 0.000 1.204 52 I CB 1.158 39.159 38.000 0.002 0.000 1.362 52 I HN 0.413 nan 8.210 nan 0.000 0.471 53 D N 5.806 126.083 120.400 -0.206 0.000 2.338 53 D HA 0.186 4.832 4.640 0.010 0.000 0.255 53 D C 0.801 176.885 176.300 -0.361 0.000 1.237 53 D CA 0.128 53.724 54.000 -0.674 0.000 0.883 53 D CB 1.730 42.256 40.800 -0.457 0.000 1.087 53 D HN 0.663 nan 8.370 nan 0.000 0.485 54 A N 3.235 125.847 122.820 -0.347 0.000 2.019 54 A HA -0.169 4.157 4.320 0.010 0.000 0.219 54 A C 2.037 179.526 177.584 -0.157 0.000 1.164 54 A CA 1.675 53.599 52.037 -0.189 0.000 0.644 54 A CB -0.482 18.433 19.000 -0.142 0.000 0.805 54 A HN 0.624 nan 8.150 nan 0.000 0.449 55 S N -0.263 115.321 115.700 -0.192 0.000 2.555 55 S HA -0.097 4.379 4.470 0.010 0.000 0.230 55 S C 1.549 176.087 174.600 -0.103 0.000 0.978 55 S CA 1.431 59.552 58.200 -0.132 0.000 0.934 55 S CB -1.122 61.998 63.200 -0.135 0.000 0.766 55 S HN 0.766 nan 8.310 nan 0.000 0.533 56 T N -0.833 113.656 114.554 -0.109 0.000 3.113 56 T HA 0.321 4.677 4.350 0.010 0.000 0.256 56 T C 1.230 175.896 174.700 -0.056 0.000 1.131 56 T CA 0.244 62.301 62.100 -0.072 0.000 1.074 56 T CB -0.324 68.506 68.868 -0.063 0.000 0.944 56 T HN 0.469 nan 8.240 nan 0.000 0.516 57 L N -1.640 119.545 121.223 -0.062 0.000 2.902 57 L HA 0.518 4.864 4.340 0.010 0.000 0.254 57 L C 0.720 177.564 176.870 -0.044 0.000 1.115 57 L CA -0.413 54.398 54.840 -0.048 0.000 0.947 57 L CB 0.576 42.606 42.059 -0.048 0.000 1.369 57 L HN -0.050 nan 8.230 nan 0.000 0.538 58 R N 0.017 120.486 120.500 -0.051 0.000 2.680 58 R HA 0.329 4.675 4.340 0.010 0.000 0.269 58 R C -1.002 175.271 176.300 -0.044 0.000 1.026 58 R CA -0.688 55.387 56.100 -0.042 0.000 0.889 58 R CB 2.188 32.464 30.300 -0.040 0.000 1.241 58 R HN -0.064 nan 8.270 nan 0.000 0.463 59 E N 1.487 121.668 120.200 -0.032 0.000 2.360 59 E HA 0.221 4.577 4.350 0.010 0.000 0.269 59 E C -0.293 176.290 176.600 -0.027 0.000 1.022 59 E CA -0.310 56.073 56.400 -0.028 0.000 0.887 59 E CB 1.158 30.848 29.700 -0.017 0.000 0.990 59 E HN 0.295 nan 8.360 nan 0.000 0.426 60 V N 0.378 120.275 119.914 -0.027 0.000 2.960 60 V HA 0.566 4.692 4.120 0.010 0.000 0.315 60 V C -2.508 173.589 176.094 0.004 0.000 1.087 60 V CA -2.682 59.607 62.300 -0.019 0.000 0.982 60 V CB 1.102 32.901 31.823 -0.039 0.000 1.039 60 V HN 0.476 nan 8.190 nan 0.000 0.437 61 P HA 0.123 nan 4.420 nan 0.000 0.265 61 P C 0.209 177.546 177.300 0.062 0.000 1.187 61 P CA 0.166 63.289 63.100 0.038 0.000 0.766 61 P CB 0.352 32.078 31.700 0.044 0.000 0.820 62 D N 0.811 121.248 120.400 0.062 0.000 2.190 62 D HA -0.135 4.511 4.640 0.010 0.000 0.200 62 D C 1.470 177.857 176.300 0.145 0.000 0.992 62 D CA 1.985 56.035 54.000 0.083 0.000 0.854 62 D CB -0.474 40.357 40.800 0.053 0.000 0.936 62 D HN 0.509 nan 8.370 nan 0.000 0.462 63 T N -2.319 112.315 114.554 0.133 0.000 3.129 63 T HA 0.069 4.426 4.350 0.010 0.000 0.251 63 T C 0.842 175.729 174.700 0.312 0.000 1.117 63 T CA -0.033 62.164 62.100 0.162 0.000 1.034 63 T CB 0.294 69.220 68.868 0.096 0.000 0.968 63 T HN 0.051 nan 8.240 nan 0.000 0.526 64 Q N 0.376 120.344 119.800 0.279 0.000 2.348 64 Q HA 0.747 5.093 4.340 0.010 0.000 0.271 64 Q C -1.263 174.769 176.000 0.054 0.000 1.067 64 Q CA -1.119 54.816 55.803 0.220 0.000 0.839 64 Q CB 2.294 31.097 28.738 0.107 0.000 1.354 64 Q HN 0.374 nan 8.270 nan 0.000 0.447 65 A N 1.364 124.176 122.820 -0.014 0.000 2.343 65 A HA 0.698 5.024 4.320 0.010 0.000 0.316 65 A C -1.072 176.518 177.584 0.011 0.000 1.104 65 A CA -0.527 51.427 52.037 -0.139 0.000 0.768 65 A CB 1.155 20.031 19.000 -0.207 0.000 1.213 65 A HN 0.411 nan 8.150 nan 0.000 0.456 66 V N 2.846 122.703 119.914 -0.095 0.000 2.531 66 V HA 0.476 4.602 4.120 0.010 0.000 0.301 66 V C -1.434 174.529 176.094 -0.219 0.000 1.034 66 V CA -0.406 61.866 62.300 -0.048 0.000 0.865 66 V CB 1.207 32.992 31.823 -0.062 0.000 0.995 66 V HN 0.803 nan 8.190 nan 0.000 0.424 67 Y N 3.191 123.525 120.300 0.057 0.000 2.409 67 Y HA 0.751 5.309 4.550 0.012 0.000 0.343 67 Y C 0.032 176.017 175.900 0.143 0.000 0.973 67 Y CA -0.947 57.222 58.100 0.114 0.000 1.064 67 Y CB 2.397 40.964 38.460 0.179 0.000 1.207 67 Y HN 0.542 nan 8.280 nan 0.000 0.452 68 V N 0.115 120.115 119.914 0.144 0.000 2.823 68 V HA 0.551 4.678 4.120 0.010 0.000 0.312 68 V C -0.502 175.357 176.094 -0.391 0.000 1.072 68 V CA -1.183 61.090 62.300 -0.045 0.000 0.937 68 V CB 1.968 33.742 31.823 -0.081 0.000 1.013 68 V HN 0.790 nan 8.190 nan 0.000 0.430 69 N N 2.846 121.065 118.700 -0.801 0.000 2.438 69 N HA 0.106 4.852 4.740 0.010 0.000 0.267 69 N C 0.790 175.980 175.510 -0.534 0.000 1.222 69 N CA 0.813 53.103 53.050 -1.266 0.000 0.930 69 N CB 1.400 39.272 38.487 -1.026 0.000 1.083 69 N HN 1.056 nan 8.380 nan 0.000 0.476 70 S N 2.682 118.147 115.700 -0.392 0.000 2.601 70 S HA 0.269 4.745 4.470 0.010 0.000 0.244 70 S C 0.481 175.013 174.600 -0.115 0.000 1.001 70 S CA -0.622 57.468 58.200 -0.184 0.000 0.984 70 S CB 0.216 63.353 63.200 -0.106 0.000 0.842 70 S HN 0.462 nan 8.310 nan 0.000 0.474 71 R N 1.613 122.024 120.500 -0.148 0.000 2.643 71 R HA 0.323 4.669 4.340 0.010 0.000 0.270 71 R C 0.220 176.532 176.300 0.020 0.000 1.061 71 R CA -0.085 56.003 56.100 -0.021 0.000 1.107 71 R CB 0.519 30.794 30.300 -0.043 0.000 0.999 71 R HN 0.343 nan 8.270 nan 0.000 0.460 72 R N 1.135 121.683 120.500 0.081 0.000 2.531 72 R HA 0.014 4.360 4.340 0.010 0.000 0.273 72 R C 0.454 176.796 176.300 0.069 0.000 1.070 72 R CA -0.691 55.443 56.100 0.056 0.000 1.112 72 R CB 0.569 30.902 30.300 0.055 0.000 1.049 72 R HN 0.614 nan 8.270 nan 0.000 0.508 73 D N 2.034 122.459 120.400 0.043 0.000 2.182 73 D HA -0.157 4.489 4.640 0.010 0.000 0.201 73 D C 1.283 177.616 176.300 0.055 0.000 0.986 73 D CA 1.600 55.627 54.000 0.045 0.000 0.847 73 D CB 0.189 41.006 40.800 0.027 0.000 0.942 73 D HN 0.515 nan 8.370 nan 0.000 0.467 74 E N 1.214 121.442 120.200 0.046 0.000 2.047 74 E HA -0.061 4.295 4.350 0.010 0.000 0.191 74 E C 0.543 177.165 176.600 0.036 0.000 0.987 74 E CA 0.383 56.803 56.400 0.033 0.000 0.799 74 E CB -0.395 29.316 29.700 0.018 0.000 0.752 74 E HN 0.388 nan 8.360 nan 0.000 0.449 75 E N 1.586 121.823 120.200 0.061 0.000 2.708 75 E HA -0.076 4.280 4.350 0.010 0.000 0.260 75 E C -0.417 176.201 176.600 0.029 0.000 0.937 75 E CA 0.630 57.048 56.400 0.030 0.000 0.953 75 E CB 0.220 30.051 29.700 0.218 0.000 0.915 75 E HN 0.199 nan 8.360 nan 0.000 0.487 76 E N 2.845 122.940 120.200 -0.176 0.000 2.145 76 E HA 0.260 4.616 4.350 0.010 0.000 0.262 76 E C -1.101 175.338 176.600 -0.269 0.000 0.883 76 E CA -0.388 55.954 56.400 -0.097 0.000 0.748 76 E CB 0.784 30.445 29.700 -0.065 0.000 1.140 76 E HN 0.235 nan 8.360 nan 0.000 0.417 77 F N 1.142 121.114 119.950 0.037 0.000 2.522 77 F HA 0.234 4.768 4.527 0.012 0.000 0.324 77 F C 1.285 177.107 175.800 0.037 0.000 1.077 77 F CA -0.876 57.149 58.000 0.041 0.000 0.944 77 F CB 1.449 40.485 39.000 0.059 0.000 1.175 77 F HN 0.297 nan 8.300 nan 0.000 0.468 78 E N 0.668 120.984 120.200 0.194 0.000 2.445 78 E HA -0.016 4.340 4.350 0.010 0.000 0.189 78 E C 0.573 177.246 176.600 0.122 0.000 1.069 78 E CA 0.334 56.806 56.400 0.120 0.000 0.871 78 E CB -0.353 29.392 29.700 0.075 0.000 0.991 78 E HN 0.611 nan 8.360 nan 0.000 0.481 79 D N 0.665 121.163 120.400 0.164 0.000 2.144 79 D HA -0.088 4.558 4.640 0.010 0.000 0.199 79 D C 1.543 177.901 176.300 0.096 0.000 0.984 79 D CA 1.849 55.919 54.000 0.116 0.000 0.834 79 D CB -0.014 40.849 40.800 0.104 0.000 0.955 79 D HN 0.409 nan 8.370 nan 0.000 0.465 80 G N -1.057 107.807 108.800 0.105 0.000 2.176 80 G HA2 -0.249 3.718 3.960 0.010 0.000 0.232 80 G HA3 -0.249 3.718 3.960 0.010 0.000 0.232 80 G C 0.251 175.208 174.900 0.094 0.000 0.986 80 G CA 0.237 45.393 45.100 0.093 0.000 0.643 80 G HN 0.312 nan 8.290 nan 0.000 0.522 81 L N 0.211 121.494 121.223 0.099 0.000 2.439 81 L HA 0.743 5.089 4.340 0.010 0.000 0.259 81 L C 1.318 178.244 176.870 0.094 0.000 1.129 81 L CA -0.215 54.687 54.840 0.104 0.000 0.803 81 L CB 1.186 43.323 42.059 0.131 0.000 1.161 81 L HN 0.278 nan 8.230 nan 0.000 0.462 82 A N 0.653 123.520 122.820 0.079 0.000 3.711 82 A HA 0.419 4.745 4.320 0.010 0.000 0.185 82 A C 0.832 178.427 177.584 0.018 0.000 1.697 82 A CA 0.668 52.738 52.037 0.055 0.000 1.787 82 A CB -0.041 18.985 19.000 0.044 0.000 1.545 82 A HN 0.745 nan 8.150 nan 0.000 0.553 83 T N -3.102 111.444 114.554 -0.013 0.000 3.262 83 T HA 0.136 4.492 4.350 0.010 0.000 0.300 83 T C 0.019 174.653 174.700 -0.110 0.000 0.959 83 T CA 0.391 62.444 62.100 -0.078 0.000 0.936 83 T CB -0.480 68.359 68.868 -0.048 0.000 1.169 83 T HN 0.605 nan 8.240 nan 0.000 0.532 84 N N 0.228 118.889 118.700 -0.065 0.000 2.197 84 N HA 0.202 4.948 4.740 0.010 0.000 0.228 84 N C -0.471 175.020 175.510 -0.031 0.000 1.212 84 N CA -0.349 52.666 53.050 -0.057 0.000 0.883 84 N CB 0.193 38.666 38.487 -0.023 0.000 1.107 84 N HN 0.334 nan 8.380 nan 0.000 0.519 85 E N 0.611 120.808 120.200 -0.005 0.000 2.374 85 E HA 0.474 4.830 4.350 0.010 0.000 0.260 85 E C -0.229 176.438 176.600 0.111 0.000 1.101 85 E CA -0.359 56.101 56.400 0.100 0.000 0.907 85 E CB 0.896 30.742 29.700 0.245 0.000 1.014 85 E HN 0.387 nan 8.360 nan 0.000 0.427 86 S N 0.563 116.358 115.700 0.159 0.000 2.549 86 S HA 0.715 5.191 4.470 0.010 0.000 0.280 86 S C -0.679 174.039 174.600 0.197 0.000 1.109 86 S CA -0.955 57.349 58.200 0.172 0.000 0.905 86 S CB 0.789 64.036 63.200 0.079 0.000 1.081 86 S HN 0.373 nan 8.310 nan 0.000 0.477 87 I N 1.950 122.660 120.570 0.233 0.000 2.466 87 I HA 0.512 4.688 4.170 0.010 0.000 0.289 87 I C -1.022 175.198 176.117 0.171 0.000 1.026 87 I CA -0.771 60.638 61.300 0.182 0.000 1.078 87 I CB 1.688 39.792 38.000 0.172 0.000 1.249 87 I HN 0.579 nan 8.210 nan 0.000 0.429 88 I N 6.332 126.974 120.570 0.119 0.000 2.498 88 I HA 0.454 4.630 4.170 0.010 0.000 0.290 88 I C -0.782 175.402 176.117 0.112 0.000 1.032 88 I CA -0.928 60.438 61.300 0.109 0.000 1.073 88 I CB 2.387 40.430 38.000 0.072 0.000 1.251 88 I HN 0.157 nan 8.210 nan 0.000 0.426 89 V N 4.566 124.568 119.914 0.147 0.000 2.459 89 V HA 0.459 4.585 4.120 0.010 0.000 0.295 89 V C -0.789 175.436 176.094 0.217 0.000 1.029 89 V CA -0.416 61.995 62.300 0.185 0.000 0.874 89 V CB 1.959 33.940 31.823 0.263 0.000 0.985 89 V HN 0.610 nan 8.190 nan 0.000 0.438 90 D N 3.599 124.101 120.400 0.170 0.000 2.757 90 D HA 0.449 5.095 4.640 0.010 0.000 0.249 90 D C -0.864 175.507 176.300 0.118 0.000 1.168 90 D CA -0.359 53.733 54.000 0.154 0.000 0.870 90 D CB 2.005 42.855 40.800 0.083 0.000 1.411 90 D HN 0.373 nan 8.370 nan 0.000 0.525 91 L N 4.309 125.605 121.223 0.121 0.000 2.268 91 L HA 0.419 4.765 4.340 0.010 0.000 0.289 91 L C -0.060 176.851 176.870 0.069 0.000 1.064 91 L CA -0.369 54.517 54.840 0.075 0.000 0.824 91 L CB 0.432 42.493 42.059 0.004 0.000 1.202 91 L HN 0.198 nan 8.230 nan 0.000 0.433 92 L N 2.357 123.610 121.223 0.049 0.000 2.313 92 L HA 0.483 4.829 4.340 0.010 0.000 0.268 92 L C 0.253 177.174 176.870 0.084 0.000 1.010 92 L CA -0.963 53.920 54.840 0.071 0.000 0.814 92 L CB 1.876 43.978 42.059 0.072 0.000 1.304 92 L HN 0.505 nan 8.230 nan 0.000 0.441 93 E N 0.125 120.389 120.200 0.107 0.000 2.383 93 E HA 0.125 4.481 4.350 0.010 0.000 0.264 93 E C -0.624 176.038 176.600 0.103 0.000 1.050 93 E CA -0.303 56.151 56.400 0.090 0.000 0.896 93 E CB 0.626 30.373 29.700 0.079 0.000 0.982 93 E HN 0.433 nan 8.360 nan 0.000 0.424 94 T N 1.559 116.149 114.554 0.059 0.000 2.902 94 T HA 0.050 4.406 4.350 0.010 0.000 0.301 94 T C -0.065 174.639 174.700 0.007 0.000 1.012 94 T CA -0.297 61.833 62.100 0.051 0.000 1.151 94 T CB 0.685 69.555 68.868 0.005 0.000 0.946 94 T HN 0.178 nan 8.240 nan 0.000 0.542 95 V N 2.844 122.743 119.914 -0.024 0.000 2.607 95 V HA 0.179 4.305 4.120 0.010 0.000 0.289 95 V C 0.623 176.561 176.094 -0.259 0.000 1.053 95 V CA -0.672 61.449 62.300 -0.298 0.000 0.996 95 V CB 1.421 32.768 31.823 -0.792 0.000 0.995 95 V HN 0.908 nan 8.190 nan 0.000 0.476 96 D N 5.152 125.384 120.400 -0.280 0.000 2.848 96 D HA 0.121 4.767 4.640 0.010 0.000 0.232 96 D C -0.277 175.912 176.300 -0.186 0.000 1.107 96 D CA 0.410 54.298 54.000 -0.186 0.000 1.020 96 D CB -0.308 40.404 40.800 -0.145 0.000 1.148 96 D HN 0.394 nan 8.370 nan 0.000 0.453 97 K N 0.490 120.785 120.400 -0.176 0.000 2.507 97 K HA 0.217 4.543 4.320 0.010 0.000 0.252 97 K C 0.491 177.048 176.600 -0.072 0.000 0.943 97 K CA -0.552 55.660 56.287 -0.125 0.000 0.808 97 K CB 1.917 34.331 32.500 -0.144 0.000 1.142 97 K HN -0.102 nan 8.250 nan 0.000 0.426 98 S N 1.025 116.695 115.700 -0.050 0.000 2.371 98 S HA -0.138 4.338 4.470 0.010 0.000 0.224 98 S C 0.577 175.166 174.600 -0.019 0.000 1.029 98 S CA 0.891 59.072 58.200 -0.032 0.000 0.978 98 S CB -0.075 63.108 63.200 -0.028 0.000 0.833 98 S HN 0.691 nan 8.310 nan 0.000 0.466 99 D N 0.806 121.195 120.400 -0.018 0.000 2.417 99 D HA 0.112 4.758 4.640 0.010 0.000 0.250 99 D C 1.003 177.296 176.300 -0.012 0.000 1.166 99 D CA -0.204 53.788 54.000 -0.012 0.000 0.881 99 D CB 0.637 41.429 40.800 -0.014 0.000 1.164 99 D HN -0.089 nan 8.370 nan 0.000 0.467 100 L N 5.193 126.413 121.223 -0.005 0.000 1.989 100 L HA -0.151 4.195 4.340 0.010 0.000 0.211 100 L C 2.075 178.876 176.870 -0.114 0.000 1.071 100 L CA 1.963 56.802 54.840 -0.001 0.000 0.749 100 L CB -0.629 41.464 42.059 0.056 0.000 0.890 100 L HN 0.605 nan 8.230 nan 0.000 0.431 101 K N -0.688 119.548 120.400 -0.273 0.000 2.097 101 K HA -0.222 4.104 4.320 0.010 0.000 0.206 101 K C 2.033 178.557 176.600 -0.127 0.000 1.049 101 K CA 1.844 57.785 56.287 -0.576 0.000 0.933 101 K CB -0.190 32.029 32.500 -0.468 0.000 0.717 101 K HN 0.518 nan 8.250 nan 0.000 0.442 102 E N -0.260 119.921 120.200 -0.031 0.000 2.110 102 E HA -0.175 4.181 4.350 0.010 0.000 0.193 102 E C 1.912 178.570 176.600 0.098 0.000 0.988 102 E CA 0.989 57.418 56.400 0.048 0.000 0.804 102 E CB -0.079 29.632 29.700 0.018 0.000 0.745 102 E HN 0.472 nan 8.360 nan 0.000 0.458 103 A N 0.547 123.413 122.820 0.077 0.000 1.902 103 A HA -0.194 4.132 4.320 0.010 0.000 0.217 103 A C 1.836 179.589 177.584 0.281 0.000 1.181 103 A CA 1.259 53.367 52.037 0.119 0.000 0.623 103 A CB -0.936 18.134 19.000 0.117 0.000 0.818 103 A HN 0.543 nan 8.150 nan 0.000 0.443 104 W N 0.737 122.060 121.300 0.039 0.000 2.355 104 W HA -0.204 4.465 4.660 0.016 0.000 0.309 104 W C 2.290 178.880 176.519 0.117 0.000 1.206 104 W CA 2.060 59.450 57.345 0.076 0.000 1.284 104 W CB -0.288 29.085 29.460 -0.145 0.000 1.145 104 W HN 0.445 nan 8.180 nan 0.000 0.502 105 Q N -0.776 119.184 119.800 0.267 0.000 2.135 105 Q HA -0.255 4.091 4.340 0.010 0.000 0.204 105 Q C 2.194 178.241 176.000 0.078 0.000 0.981 105 Q CA 1.987 57.909 55.803 0.198 0.000 0.856 105 Q CB -0.823 28.130 28.738 0.358 0.000 0.902 105 Q HN 0.459 nan 8.270 nan 0.000 0.425 106 F N 0.774 120.686 119.950 -0.063 0.000 2.102 106 F HA -0.246 4.287 4.527 0.011 0.000 0.298 106 F C 2.179 177.824 175.800 -0.257 0.000 1.105 106 F CA 1.584 59.488 58.000 -0.160 0.000 1.239 106 F CB -0.065 38.785 39.000 -0.250 0.000 0.991 106 F HN 0.137 nan 8.300 nan 0.000 0.474 107 H N -0.741 118.317 119.070 -0.020 0.000 2.428 107 H HA -0.050 4.510 4.556 0.007 0.000 0.296 107 H C 2.558 177.645 175.328 -0.401 0.000 1.062 107 H CA 1.585 57.532 56.048 -0.167 0.000 1.350 107 H CB -0.526 29.207 29.762 -0.047 0.000 1.403 107 H HN 0.245 nan 8.280 nan 0.000 0.533 108 V N 1.104 120.711 119.914 -0.513 0.000 2.307 108 V HA -0.215 3.911 4.120 0.010 0.000 0.245 108 V C 2.569 178.253 176.094 -0.683 0.000 1.045 108 V CA 1.974 63.778 62.300 -0.826 0.000 1.024 108 V CB -0.312 30.600 31.823 -1.518 0.000 0.651 108 V HN 0.294 nan 8.190 nan 0.000 0.449 109 E N 0.744 120.671 120.200 -0.454 0.000 2.085 109 E HA -0.254 4.102 4.350 0.010 0.000 0.194 109 E C 1.776 178.193 176.600 -0.304 0.000 0.994 109 E CA 1.848 58.101 56.400 -0.245 0.000 0.801 109 E CB -0.400 29.234 29.700 -0.110 0.000 0.743 109 E HN 0.584 nan 8.360 nan 0.000 0.453 110 D N -0.285 119.878 120.400 -0.394 0.000 2.149 110 D HA -0.150 4.496 4.640 0.010 0.000 0.198 110 D C 1.986 178.164 176.300 -0.202 0.000 0.990 110 D CA 0.954 54.775 54.000 -0.299 0.000 0.839 110 D CB -0.166 40.458 40.800 -0.293 0.000 0.948 110 D HN 0.274 nan 8.370 nan 0.000 0.460 111 L N 0.413 121.499 121.223 -0.229 0.000 2.072 111 L HA -0.101 4.245 4.340 0.010 0.000 0.205 111 L C 2.624 179.386 176.870 -0.181 0.000 1.079 111 L CA 1.495 56.223 54.840 -0.185 0.000 0.752 111 L CB -0.633 41.298 42.059 -0.213 0.000 0.906 111 L HN 0.134 nan 8.230 nan 0.000 0.436 112 T N -3.761 110.638 114.554 -0.257 0.000 2.896 112 T HA -0.137 4.219 4.350 0.010 0.000 0.263 112 T C 1.637 176.281 174.700 -0.094 0.000 1.050 112 T CA 0.736 62.720 62.100 -0.192 0.000 1.140 112 T CB -0.274 68.414 68.868 -0.301 0.000 0.877 112 T HN 0.262 nan 8.240 nan 0.000 0.457 113 E N 0.959 121.099 120.200 -0.101 0.000 2.209 113 E HA -0.053 4.303 4.350 0.010 0.000 0.196 113 E C 2.016 178.586 176.600 -0.050 0.000 0.993 113 E CA 0.876 57.235 56.400 -0.068 0.000 0.819 113 E CB -0.342 29.306 29.700 -0.085 0.000 0.745 113 E HN 0.547 nan 8.360 nan 0.000 0.477 114 L N 0.281 121.477 121.223 -0.046 0.000 2.275 114 L HA -0.133 4.214 4.340 0.010 0.000 0.215 114 L C 1.309 178.199 176.870 0.034 0.000 1.119 114 L CA 0.879 55.712 54.840 -0.011 0.000 0.790 114 L CB -0.302 41.746 42.059 -0.018 0.000 0.919 114 L HN 0.141 nan 8.230 nan 0.000 0.443 115 N N -0.394 118.328 118.700 0.038 0.000 2.336 115 N HA 0.081 4.827 4.740 0.010 0.000 0.189 115 N C 1.167 176.794 175.510 0.194 0.000 1.113 115 N CA 0.482 53.595 53.050 0.105 0.000 0.858 115 N CB 0.569 39.099 38.487 0.071 0.000 0.970 115 N HN 0.356 nan 8.380 nan 0.000 0.471 116 G N 0.610 109.454 108.800 0.072 0.000 2.157 116 G HA2 -0.271 3.695 3.960 0.010 0.000 0.248 116 G HA3 -0.271 3.695 3.960 0.010 0.000 0.248 116 G C 0.198 175.008 174.900 -0.151 0.000 0.979 116 G CA 0.027 45.045 45.100 -0.138 0.000 0.650 116 G HN 0.280 nan 8.290 nan 0.000 0.529 117 T N 1.244 115.789 114.554 -0.015 0.000 2.888 117 T HA 0.432 4.788 4.350 0.010 0.000 0.301 117 T C 1.708 176.407 174.700 -0.002 0.000 1.001 117 T CA 1.016 63.129 62.100 0.022 0.000 1.147 117 T CB 1.177 70.086 68.868 0.068 0.000 0.931 117 T HN 0.714 nan 8.240 nan 0.000 0.541 118 T N 0.288 114.840 114.554 -0.003 0.000 2.971 118 T HA 0.321 4.677 4.350 0.010 0.000 0.252 118 T C 0.309 175.019 174.700 0.016 0.000 1.022 118 T CA -0.163 61.926 62.100 -0.019 0.000 0.980 118 T CB 0.377 69.201 68.868 -0.074 0.000 1.044 118 T HN 0.457 nan 8.240 nan 0.000 0.501 119 K N 1.028 121.459 120.400 0.053 0.000 2.523 119 K HA 0.528 4.854 4.320 0.010 0.000 0.257 119 K C -1.588 175.081 176.600 0.115 0.000 0.932 119 K CA -0.950 55.333 56.287 -0.008 0.000 0.812 119 K CB 2.492 34.958 32.500 -0.057 0.000 1.326 119 K HN 0.394 nan 8.250 nan 0.000 0.433 120 W N 1.360 122.650 121.300 -0.016 0.000 3.062 120 W HA 0.539 5.208 4.660 0.015 0.000 0.336 120 W C -1.144 175.387 176.519 0.021 0.000 1.224 120 W CA -0.803 56.541 57.345 -0.001 0.000 1.159 120 W CB 0.833 30.282 29.460 -0.018 0.000 1.454 120 W HN 0.691 nan 8.180 nan 0.000 0.569 121 E N 0.946 121.360 120.200 0.356 0.000 2.317 121 E HA 0.691 5.047 4.350 0.010 0.000 0.270 121 E C -1.314 175.540 176.600 0.423 0.000 0.885 121 E CA -1.036 55.503 56.400 0.231 0.000 0.760 121 E CB 2.446 32.211 29.700 0.108 0.000 1.227 121 E HN 0.545 nan 8.360 nan 0.000 0.434 122 A N 3.801 126.855 122.820 0.390 0.000 2.279 122 A HA 0.289 4.615 4.320 0.010 0.000 0.306 122 A C 0.767 178.477 177.584 0.209 0.000 1.300 122 A CA -0.640 51.656 52.037 0.432 0.000 0.925 122 A CB -0.171 19.145 19.000 0.527 0.000 1.152 122 A HN 0.767 nan 8.150 nan 0.000 0.544 123 L N 0.676 121.988 121.223 0.147 0.000 2.217 123 L HA 0.007 4.353 4.340 0.010 0.000 0.211 123 L C 1.207 178.052 176.870 -0.042 0.000 1.107 123 L CA 1.016 55.884 54.840 0.046 0.000 0.783 123 L CB -0.177 41.898 42.059 0.027 0.000 0.919 123 L HN 0.844 nan 8.230 nan 0.000 0.442 124 Q N -0.140 119.600 119.800 -0.099 0.000 2.377 124 Q HA 0.373 4.719 4.340 0.010 0.000 0.279 124 Q C -1.591 174.284 176.000 -0.208 0.000 1.049 124 Q CA -0.669 54.970 55.803 -0.274 0.000 0.825 124 Q CB 2.399 30.718 28.738 -0.697 0.000 1.401 124 Q HN 0.235 nan 8.270 nan 0.000 0.404 125 E N 1.873 121.955 120.200 -0.197 0.000 2.380 125 E HA 0.557 4.913 4.350 0.010 0.000 0.281 125 E C -1.640 174.760 176.600 -0.334 0.000 0.999 125 E CA -0.886 55.370 56.400 -0.239 0.000 0.800 125 E CB 2.107 31.749 29.700 -0.097 0.000 1.228 125 E HN 0.450 nan 8.360 nan 0.000 0.436 126 D N 1.425 121.396 120.400 -0.716 0.000 2.803 126 D HA 0.207 4.853 4.640 0.010 0.000 0.218 126 D C -1.147 174.513 176.300 -1.067 0.000 1.245 126 D CA -0.596 53.028 54.000 -0.628 0.000 0.821 126 D CB 2.585 43.210 40.800 -0.291 0.000 1.626 126 D HN 0.361 nan 8.370 nan 0.000 0.487 127 T N 1.128 115.343 114.554 -0.565 0.000 2.727 127 T HA 0.189 4.545 4.350 0.010 0.000 0.298 127 T C 1.477 176.046 174.700 -0.219 0.000 0.942 127 T CA -0.258 61.659 62.100 -0.305 0.000 0.997 127 T CB 1.224 70.095 68.868 0.004 0.000 0.917 127 T HN 0.104 nan 8.240 nan 0.000 0.487 128 V N 3.199 122.984 119.914 -0.215 0.000 2.535 128 V HA 0.099 4.225 4.120 0.010 0.000 0.246 128 V C 0.954 177.002 176.094 -0.076 0.000 1.045 128 V CA 1.154 63.364 62.300 -0.149 0.000 1.058 128 V CB -0.003 31.722 31.823 -0.163 0.000 0.689 128 V HN 0.777 nan 8.190 nan 0.000 0.461 129 Q N 0.128 119.902 119.800 -0.043 0.000 2.275 129 Q HA 0.247 4.593 4.340 0.010 0.000 0.258 129 Q C -1.138 174.870 176.000 0.014 0.000 0.960 129 Q CA -0.589 55.206 55.803 -0.012 0.000 0.801 129 Q CB 1.454 30.188 28.738 -0.007 0.000 1.302 129 Q HN 0.292 nan 8.270 nan 0.000 0.433 130 Q N 1.273 121.083 119.800 0.016 0.000 2.283 130 Q HA 0.064 4.410 4.340 0.010 0.000 0.301 130 Q C 1.037 177.054 176.000 0.029 0.000 1.063 130 Q CA 1.964 57.785 55.803 0.030 0.000 0.952 130 Q CB 0.817 29.567 28.738 0.020 0.000 1.166 130 Q HN 1.034 nan 8.270 nan 0.000 0.381 131 G N 2.145 110.969 108.800 0.039 0.000 2.347 131 G HA2 -0.384 3.582 3.960 0.010 0.000 0.247 131 G HA3 -0.384 3.582 3.960 0.010 0.000 0.247 131 G C 0.779 175.698 174.900 0.031 0.000 1.037 131 G CA 1.168 46.285 45.100 0.028 0.000 0.622 131 G HN 0.725 nan 8.290 nan 0.000 0.521 132 T N -3.199 111.376 114.554 0.035 0.000 2.993 132 T HA 0.495 4.851 4.350 0.010 0.000 0.260 132 T C 0.480 175.201 174.700 0.035 0.000 0.939 132 T CA 0.832 62.949 62.100 0.028 0.000 0.886 132 T CB 0.674 69.548 68.868 0.010 0.000 1.209 132 T HN 0.447 nan 8.240 nan 0.000 0.518 133 K N 0.559 120.986 120.400 0.045 0.000 2.507 133 K HA 0.646 4.973 4.320 0.010 0.000 0.252 133 K C -2.201 174.434 176.600 0.059 0.000 0.943 133 K CA -0.641 55.663 56.287 0.027 0.000 0.808 133 K CB 2.368 34.848 32.500 -0.033 0.000 1.142 133 K HN 0.197 nan 8.250 nan 0.000 0.426 134 F N 1.591 121.486 119.950 -0.092 0.000 2.578 134 F HA 0.453 4.985 4.527 0.009 0.000 0.311 134 F C -0.610 175.041 175.800 -0.249 0.000 1.094 134 F CA -0.211 57.663 58.000 -0.210 0.000 0.923 134 F CB 2.005 40.848 39.000 -0.262 0.000 1.230 134 F HN 0.554 nan 8.300 nan 0.000 0.450 135 T N 1.345 115.514 114.554 -0.641 0.000 2.906 135 T HA 0.959 5.315 4.350 0.010 0.000 0.295 135 T C -0.601 173.972 174.700 -0.211 0.000 1.061 135 T CA -0.650 61.305 62.100 -0.241 0.000 1.000 135 T CB 1.767 70.485 68.868 -0.249 0.000 1.103 135 T HN 1.111 nan 8.240 nan 0.000 0.486 136 G N 0.534 109.530 108.800 0.327 0.000 2.523 136 G HA2 0.559 4.525 3.960 0.010 0.000 0.291 136 G HA3 0.559 4.525 3.960 0.010 0.000 0.291 136 G C -2.090 173.087 174.900 0.461 0.000 1.450 136 G CA -1.030 44.287 45.100 0.363 0.000 0.790 136 G HN 0.882 nan 8.290 nan 0.000 0.496 137 L N 0.447 121.793 121.223 0.206 0.000 2.329 137 L HA 0.751 5.097 4.340 0.010 0.000 0.279 137 L C -0.383 176.614 176.870 0.212 0.000 1.014 137 L CA -1.094 53.842 54.840 0.160 0.000 0.814 137 L CB 1.976 44.030 42.059 -0.009 0.000 1.257 137 L HN 0.296 nan 8.230 nan 0.000 0.424 138 V N 3.926 123.938 119.914 0.163 0.000 2.823 138 V HA 0.584 4.710 4.120 0.010 0.000 0.312 138 V C -0.436 175.723 176.094 0.109 0.000 1.072 138 V CA -0.542 61.849 62.300 0.153 0.000 0.937 138 V CB 2.307 34.077 31.823 -0.090 0.000 1.013 138 V HN 0.776 nan 8.190 nan 0.000 0.430 139 M N 2.900 122.605 119.600 0.176 0.000 2.371 139 M HA 0.459 4.945 4.480 0.010 0.000 0.287 139 M C -0.597 175.816 176.300 0.188 0.000 1.149 139 M CA -0.463 54.919 55.300 0.137 0.000 0.929 139 M CB 2.128 34.797 32.600 0.115 0.000 1.683 139 M HN 0.901 nan 8.290 nan 0.000 0.470 140 E N 2.685 122.972 120.200 0.145 0.000 2.413 140 E HA 0.192 4.548 4.350 0.010 0.000 0.263 140 E C -0.026 176.653 176.600 0.132 0.000 1.015 140 E CA -0.101 56.396 56.400 0.161 0.000 0.916 140 E CB 0.904 30.675 29.700 0.119 0.000 0.947 140 E HN 0.610 nan 8.360 nan 0.000 0.440 141 V N 0.619 120.605 119.914 0.121 0.000 3.548 141 V HA 0.578 4.704 4.120 0.010 0.000 0.279 141 V C 0.228 176.359 176.094 0.060 0.000 1.446 141 V CA 0.290 62.637 62.300 0.078 0.000 1.023 141 V CB 0.143 32.000 31.823 0.057 0.000 0.820 141 V HN 0.607 nan 8.190 nan 0.000 0.438 142 A N 1.878 124.736 122.820 0.063 0.000 2.520 142 A HA 0.850 5.176 4.320 0.010 0.000 0.298 142 A C -0.999 176.609 177.584 0.039 0.000 1.051 142 A CA -0.177 51.885 52.037 0.042 0.000 0.690 142 A CB 1.653 20.659 19.000 0.011 0.000 1.281 142 A HN 0.682 nan 8.150 nan 0.000 0.402 143 N N -0.258 118.462 118.700 0.032 0.000 2.509 143 N HA 0.396 5.142 4.740 0.010 0.000 0.280 143 N C 0.271 175.677 175.510 -0.172 0.000 1.306 143 N CA -0.453 52.581 53.050 -0.028 0.000 0.782 143 N CB 0.949 39.518 38.487 0.138 0.000 1.493 143 N HN 0.578 nan 8.380 nan 0.000 0.498 144 K N -1.107 118.998 120.400 -0.493 0.000 2.360 144 K HA -0.020 4.306 4.320 0.010 0.000 0.201 144 K C -0.081 176.186 176.600 -0.554 0.000 1.046 144 K CA 0.807 56.733 56.287 -0.602 0.000 0.945 144 K CB -0.080 31.925 32.500 -0.825 0.000 0.750 144 K HN 0.569 nan 8.250 nan 0.000 0.464 145 W N 0.999 122.303 121.300 0.006 0.000 3.290 145 W HA 0.275 4.936 4.660 0.001 0.000 0.287 145 W C 0.748 177.270 176.519 0.006 0.000 1.288 145 W CA 0.430 57.778 57.345 0.005 0.000 1.725 145 W CB -0.038 29.425 29.460 0.005 0.000 1.103 145 W HN 0.456 nan 8.180 nan 0.000 0.670 146 G N 1.992 110.868 108.800 0.126 0.000 2.179 146 G HA2 -0.287 3.679 3.960 0.010 0.000 0.257 146 G HA3 -0.287 3.679 3.960 0.010 0.000 0.257 146 G C 0.187 175.154 174.900 0.113 0.000 1.010 146 G CA 0.170 45.323 45.100 0.088 0.000 0.736 146 G HN 0.090 nan 8.290 nan 0.000 0.513 147 K N -0.072 120.426 120.400 0.163 0.000 2.827 147 K HA 0.267 4.594 4.320 0.010 0.000 0.186 147 K C -1.794 174.883 176.600 0.129 0.000 1.093 147 K CA -1.235 55.129 56.287 0.128 0.000 0.993 147 K CB 2.260 34.833 32.500 0.121 0.000 1.199 147 K HN 0.159 nan 8.250 nan 0.000 0.598 148 P HA -0.075 nan 4.420 nan 0.000 0.230 148 P C -0.149 177.197 177.300 0.076 0.000 1.158 148 P CA 0.907 64.065 63.100 0.097 0.000 0.769 148 P CB 0.443 32.189 31.700 0.077 0.000 0.807 149 D N -0.907 119.529 120.400 0.061 0.000 2.501 149 D HA 0.095 4.741 4.640 0.010 0.000 0.226 149 D C 1.442 177.761 176.300 0.033 0.000 1.198 149 D CA -0.336 53.690 54.000 0.044 0.000 0.830 149 D CB 0.289 41.111 40.800 0.036 0.000 1.014 149 D HN 0.045 nan 8.370 nan 0.000 0.496 150 L N 0.787 122.032 121.223 0.036 0.000 2.141 150 L HA 0.031 4.377 4.340 0.010 0.000 0.209 150 L C 0.795 177.660 176.870 -0.009 0.000 1.094 150 L CA 1.085 55.931 54.840 0.009 0.000 0.763 150 L CB 0.048 42.106 42.059 -0.001 0.000 0.908 150 L HN 0.027 nan 8.230 nan 0.000 0.437 151 A N -2.169 120.652 122.820 0.001 0.000 2.535 151 A HA 0.400 4.726 4.320 0.010 0.000 0.296 151 A C -0.972 176.618 177.584 0.009 0.000 1.248 151 A CA -0.474 51.559 52.037 -0.007 0.000 0.686 151 A CB 0.244 19.227 19.000 -0.028 0.000 1.315 151 A HN 0.062 nan 8.150 nan 0.000 0.460 152 Q N 0.489 120.292 119.800 0.006 0.000 2.304 152 Q HA 0.220 4.566 4.340 0.010 0.000 0.301 152 Q C -0.573 175.442 176.000 0.025 0.000 1.063 152 Q CA 0.709 56.521 55.803 0.014 0.000 0.947 152 Q CB 0.258 29.001 28.738 0.009 0.000 1.201 152 Q HN 0.636 nan 8.270 nan 0.000 0.389 153 T N 3.113 117.685 114.554 0.031 0.000 2.910 153 T HA 0.420 4.776 4.350 0.010 0.000 0.293 153 T C -0.735 173.988 174.700 0.038 0.000 1.015 153 T CA -0.609 61.515 62.100 0.040 0.000 1.094 153 T CB 1.125 70.019 68.868 0.043 0.000 0.968 153 T HN 0.432 nan 8.240 nan 0.000 0.521 154 V N 3.472 123.411 119.914 0.042 0.000 2.531 154 V HA 0.397 4.523 4.120 0.010 0.000 0.301 154 V C -0.104 176.015 176.094 0.041 0.000 1.034 154 V CA -0.800 61.523 62.300 0.038 0.000 0.865 154 V CB 1.946 33.787 31.823 0.030 0.000 0.995 154 V HN 0.678 nan 8.190 nan 0.000 0.424 155 V N 6.153 126.094 119.914 0.046 0.000 2.617 155 V HA 0.549 4.675 4.120 0.010 0.000 0.298 155 V C -0.221 175.900 176.094 0.045 0.000 1.048 155 V CA -0.389 61.942 62.300 0.052 0.000 0.964 155 V CB 1.899 33.758 31.823 0.061 0.000 1.004 155 V HN 0.692 nan 8.190 nan 0.000 0.466 156 I N 2.882 123.474 120.570 0.038 0.000 2.447 156 I HA 0.498 4.674 4.170 0.010 0.000 0.287 156 I C 0.581 176.738 176.117 0.067 0.000 1.023 156 I CA -0.428 60.888 61.300 0.028 0.000 1.083 156 I CB 1.883 39.862 38.000 -0.035 0.000 1.245 156 I HN 0.699 nan 8.210 nan 0.000 0.434 157 G N 5.511 114.370 108.800 0.098 0.000 2.370 157 G HA2 0.549 4.515 3.960 0.010 0.000 0.272 157 G HA3 0.549 4.515 3.960 0.010 0.000 0.272 157 G C -0.680 174.311 174.900 0.151 0.000 1.208 157 G CA -0.195 45.005 45.100 0.167 0.000 0.856 157 G HN 0.349 nan 8.290 nan 0.000 0.500 158 V N 1.358 121.426 119.914 0.257 0.000 2.577 158 V HA 0.765 4.891 4.120 0.010 0.000 0.303 158 V C 0.163 176.541 176.094 0.474 0.000 1.042 158 V CA -0.750 61.698 62.300 0.246 0.000 0.872 158 V CB 1.417 33.275 31.823 0.059 0.000 0.998 158 V HN 1.141 nan 8.190 nan 0.000 0.423 159 A N 4.456 127.448 122.820 0.286 0.000 2.365 159 A HA 0.959 5.285 4.320 0.010 0.000 0.318 159 A C -1.421 176.301 177.584 0.229 0.000 1.091 159 A CA -0.596 51.600 52.037 0.265 0.000 0.763 159 A CB 1.717 20.751 19.000 0.057 0.000 1.248 159 A HN 0.911 nan 8.150 nan 0.000 0.442 160 L N 2.314 123.715 121.223 0.295 0.000 2.362 160 L HA 0.778 5.124 4.340 0.010 0.000 0.275 160 L C -1.296 175.598 176.870 0.040 0.000 0.998 160 L CA -0.295 54.652 54.840 0.179 0.000 0.820 160 L CB 1.165 43.448 42.059 0.374 0.000 1.270 160 L HN 0.570 nan 8.230 nan 0.000 0.415 161 I N 5.396 125.906 120.570 -0.100 0.000 2.439 161 I HA 0.433 4.609 4.170 0.010 0.000 0.283 161 I C -0.352 175.696 176.117 -0.114 0.000 1.023 161 I CA -0.616 60.584 61.300 -0.167 0.000 1.100 161 I CB 1.212 38.942 38.000 -0.450 0.000 1.238 161 I HN 0.510 nan 8.210 nan 0.000 0.445 162 R N 7.141 127.615 120.500 -0.043 0.000 2.210 162 R HA 0.409 4.755 4.340 0.010 0.000 0.338 162 R C -0.623 175.653 176.300 -0.040 0.000 1.062 162 R CA -0.449 55.634 56.100 -0.029 0.000 0.902 162 R CB 0.822 31.123 30.300 0.002 0.000 1.050 162 R HN 0.580 nan 8.270 nan 0.000 0.461 163 L N 3.840 125.030 121.223 -0.054 0.000 2.512 163 L HA 0.133 4.479 4.340 0.010 0.000 0.247 163 L C 1.117 177.910 176.870 -0.128 0.000 1.204 163 L CA -0.202 54.601 54.840 -0.062 0.000 1.153 163 L CB 0.573 42.600 42.059 -0.053 0.000 1.415 163 L HN 0.690 nan 8.230 nan 0.000 0.406 164 T N -1.005 113.475 114.554 -0.124 0.000 2.737 164 T HA -0.309 4.047 4.350 0.010 0.000 0.269 164 T C 1.742 176.310 174.700 -0.220 0.000 1.040 164 T CA 1.685 63.705 62.100 -0.133 0.000 1.142 164 T CB -0.034 68.773 68.868 -0.102 0.000 0.861 164 T HN 0.535 nan 8.240 nan 0.000 0.456 165 Q N -0.137 119.435 119.800 -0.380 0.000 2.291 165 Q HA -0.055 4.291 4.340 0.010 0.000 0.206 165 Q C 0.701 176.231 176.000 -0.782 0.000 0.976 165 Q CA 1.255 56.677 55.803 -0.635 0.000 0.875 165 Q CB -0.102 28.076 28.738 -0.934 0.000 0.927 165 Q HN 0.653 nan 8.270 nan 0.000 0.450 166 F N -0.759 119.077 119.950 -0.189 0.000 2.735 166 F HA 0.239 4.772 4.527 0.010 0.000 0.308 166 F C -0.218 175.478 175.800 -0.174 0.000 1.112 166 F CA -0.553 57.309 58.000 -0.230 0.000 1.235 166 F CB 0.673 39.313 39.000 -0.599 0.000 1.027 166 F HN -0.038 nan 8.300 nan 0.000 0.528 167 D N 1.456 121.837 120.400 -0.032 0.000 2.701 167 D HA -0.175 4.471 4.640 0.010 0.000 0.235 167 D C -0.573 175.730 176.300 0.005 0.000 1.155 167 D CA 0.993 54.987 54.000 -0.011 0.000 0.649 167 D CB -0.514 40.297 40.800 0.019 0.000 1.050 167 D HN 0.133 nan 8.370 nan 0.000 0.425 168 T N 0.683 115.216 114.554 -0.035 0.000 2.848 168 T HA 0.379 4.735 4.350 0.010 0.000 0.285 168 T C -0.768 173.912 174.700 -0.034 0.000 0.995 168 T CA -0.826 61.259 62.100 -0.025 0.000 0.970 168 T CB 1.688 70.501 68.868 -0.091 0.000 0.976 168 T HN -0.101 nan 8.240 nan 0.000 0.441 169 D N 2.437 122.828 120.400 -0.016 0.000 2.392 169 D HA 0.389 5.035 4.640 0.010 0.000 0.228 169 D C -0.317 175.906 176.300 -0.127 0.000 1.074 169 D CA -0.273 53.686 54.000 -0.069 0.000 0.838 169 D CB 1.460 42.227 40.800 -0.055 0.000 1.067 169 D HN 0.187 nan 8.370 nan 0.000 0.511 170 V N 3.189 123.025 119.914 -0.130 0.000 2.432 170 V HA 0.234 4.360 4.120 0.010 0.000 0.271 170 V C 0.376 176.368 176.094 -0.169 0.000 1.046 170 V CA -0.494 61.728 62.300 -0.130 0.000 0.945 170 V CB 1.454 33.133 31.823 -0.241 0.000 0.992 170 V HN 0.218 nan 8.190 nan 0.000 0.471 171 V N 6.970 126.808 119.914 -0.126 0.000 2.409 171 V HA 0.485 4.611 4.120 0.010 0.000 0.291 171 V C -0.103 175.974 176.094 -0.028 0.000 1.020 171 V CA -0.389 61.845 62.300 -0.109 0.000 0.848 171 V CB 1.695 33.419 31.823 -0.165 0.000 0.990 171 V HN 0.660 nan 8.190 nan 0.000 0.430 172 I N 4.754 125.318 120.570 -0.010 0.000 2.339 172 I HA 0.505 4.681 4.170 0.010 0.000 0.290 172 I C 0.148 176.285 176.117 0.033 0.000 0.994 172 I CA -0.075 61.238 61.300 0.022 0.000 1.191 172 I CB 1.926 39.930 38.000 0.007 0.000 1.343 172 I HN 0.695 nan 8.210 nan 0.000 0.458 173 S N 7.062 122.784 115.700 0.036 0.000 2.500 173 S HA 0.763 5.239 4.470 0.010 0.000 0.301 173 S C -0.725 173.904 174.600 0.049 0.000 1.092 173 S CA -0.777 57.442 58.200 0.031 0.000 1.030 173 S CB 2.097 65.298 63.200 0.002 0.000 1.031 173 S HN 0.463 nan 8.310 nan 0.000 0.483 174 I N 2.683 123.286 120.570 0.054 0.000 2.439 174 I HA 0.328 4.504 4.170 0.010 0.000 0.285 174 I C -0.797 175.361 176.117 0.068 0.000 1.021 174 I CA -0.776 60.566 61.300 0.070 0.000 1.091 174 I CB 1.610 39.648 38.000 0.063 0.000 1.242 174 I HN 0.615 nan 8.210 nan 0.000 0.439 175 N N 6.159 124.901 118.700 0.070 0.000 2.472 175 N HA 0.359 5.105 4.740 0.010 0.000 0.277 175 N C -0.701 174.849 175.510 0.067 0.000 1.081 175 N CA -0.297 52.786 53.050 0.055 0.000 0.973 175 N CB 2.658 41.171 38.487 0.042 0.000 1.105 175 N HN 0.220 nan 8.380 nan 0.000 0.470 176 V N 3.351 123.300 119.914 0.058 0.000 2.327 176 V HA 0.277 4.403 4.120 0.010 0.000 0.272 176 V C -2.370 173.752 176.094 0.047 0.000 1.019 176 V CA -1.673 60.664 62.300 0.061 0.000 0.814 176 V CB 1.313 33.178 31.823 0.070 0.000 1.040 176 V HN 0.464 nan 8.190 nan 0.000 0.440 177 P HA 0.270 nan 4.420 nan 0.000 0.276 177 P C -0.144 177.175 177.300 0.031 0.000 1.264 177 P CA 0.066 63.183 63.100 0.029 0.000 0.769 177 P CB 0.551 32.262 31.700 0.019 0.000 0.840 178 L N 2.713 123.956 121.223 0.033 0.000 2.436 178 L HA 0.311 4.657 4.340 0.010 0.000 0.265 178 L C 1.464 178.350 176.870 0.027 0.000 1.168 178 L CA -0.385 54.475 54.840 0.034 0.000 0.815 178 L CB 0.326 42.407 42.059 0.037 0.000 1.109 178 L HN 0.344 nan 8.230 nan 0.000 0.462 179 T N -1.941 112.630 114.554 0.028 0.000 2.816 179 T HA 0.103 4.459 4.350 0.010 0.000 0.282 179 T C 0.945 175.658 174.700 0.022 0.000 0.993 179 T CA -0.650 61.464 62.100 0.023 0.000 0.994 179 T CB 1.278 70.160 68.868 0.023 0.000 1.025 179 T HN 0.700 nan 8.240 nan 0.000 0.529 180 K N 0.152 120.562 120.400 0.018 0.000 2.063 180 K HA -0.221 4.105 4.320 0.010 0.000 0.208 180 K C 2.175 178.787 176.600 0.019 0.000 1.048 180 K CA 1.927 58.225 56.287 0.017 0.000 0.928 180 K CB -0.248 32.260 32.500 0.014 0.000 0.713 180 K HN 0.795 nan 8.250 nan 0.000 0.442 181 E N 0.883 121.094 120.200 0.019 0.000 2.051 181 E HA -0.193 4.163 4.350 0.010 0.000 0.192 181 E C 1.617 178.231 176.600 0.024 0.000 0.991 181 E CA 1.810 58.222 56.400 0.020 0.000 0.799 181 E CB 0.073 29.785 29.700 0.020 0.000 0.748 181 E HN 0.402 nan 8.360 nan 0.000 0.449 182 E N -0.184 120.032 120.200 0.027 0.000 2.106 182 E HA -0.156 4.200 4.350 0.010 0.000 0.192 182 E C 2.010 178.629 176.600 0.032 0.000 0.984 182 E CA 0.835 57.254 56.400 0.032 0.000 0.806 182 E CB -0.155 29.567 29.700 0.037 0.000 0.750 182 E HN 0.400 nan 8.360 nan 0.000 0.458 183 A N 0.850 123.688 122.820 0.030 0.000 1.930 183 A HA -0.149 4.178 4.320 0.010 0.000 0.217 183 A C 2.307 179.909 177.584 0.029 0.000 1.175 183 A CA 1.385 53.441 52.037 0.031 0.000 0.627 183 A CB -0.319 18.699 19.000 0.029 0.000 0.815 183 A HN 0.098 nan 8.150 nan 0.000 0.443 184 S N -0.297 115.418 115.700 0.025 0.000 2.368 184 S HA -0.204 4.272 4.470 0.010 0.000 0.225 184 S C 2.127 176.741 174.600 0.023 0.000 1.030 184 S CA 1.557 59.771 58.200 0.023 0.000 0.999 184 S CB -0.325 62.887 63.200 0.019 0.000 0.844 184 S HN 0.702 nan 8.310 nan 0.000 0.459 185 Q N 0.818 120.633 119.800 0.025 0.000 2.030 185 Q HA -0.106 4.240 4.340 0.010 0.000 0.204 185 Q C 2.567 178.584 176.000 0.027 0.000 0.986 185 Q CA 1.510 57.328 55.803 0.025 0.000 0.843 185 Q CB -0.425 28.328 28.738 0.027 0.000 0.904 185 Q HN 0.592 nan 8.270 nan 0.000 0.420 186 A N 1.154 123.993 122.820 0.032 0.000 1.908 186 A HA -0.243 4.083 4.320 0.010 0.000 0.218 186 A C 2.248 179.852 177.584 0.034 0.000 1.181 186 A CA 2.053 54.111 52.037 0.035 0.000 0.627 186 A CB -0.832 18.193 19.000 0.041 0.000 0.818 186 A HN 0.495 nan 8.150 nan 0.000 0.445 187 S N -0.340 115.379 115.700 0.032 0.000 2.447 187 S HA -0.131 4.345 4.470 0.010 0.000 0.233 187 S C 1.315 175.929 174.600 0.025 0.000 1.006 187 S CA 1.356 59.574 58.200 0.030 0.000 0.957 187 S CB -0.552 62.665 63.200 0.028 0.000 0.773 187 S HN 0.585 nan 8.310 nan 0.000 0.507 188 N N 1.338 120.051 118.700 0.023 0.000 2.313 188 N HA 0.157 4.903 4.740 0.010 0.000 0.207 188 N C -0.174 175.347 175.510 0.019 0.000 1.141 188 N CA -0.113 52.948 53.050 0.019 0.000 0.830 188 N CB -0.512 37.986 38.487 0.018 0.000 1.008 188 N HN 0.347 nan 8.380 nan 0.000 0.481 189 K N -0.484 119.929 120.400 0.022 0.000 3.209 189 K HA -0.241 4.085 4.320 0.010 0.000 0.289 189 K C -0.716 175.896 176.600 0.021 0.000 1.191 189 K CA 0.683 56.983 56.287 0.022 0.000 0.851 189 K CB -1.414 31.096 32.500 0.018 0.000 1.242 189 K HN 0.530 nan 8.250 nan 0.000 0.480 190 E N 1.203 121.417 120.200 0.023 0.000 2.166 190 E HA 0.281 4.637 4.350 0.010 0.000 0.275 190 E C -1.022 175.595 176.600 0.029 0.000 0.941 190 E CA -0.785 55.629 56.400 0.023 0.000 0.784 190 E CB 0.968 30.681 29.700 0.020 0.000 1.115 190 E HN 0.119 nan 8.360 nan 0.000 0.399 191 L N 6.931 128.174 121.223 0.032 0.000 2.325 191 L HA 0.334 4.681 4.340 0.010 0.000 0.284 191 L C -2.383 174.519 176.870 0.053 0.000 1.089 191 L CA -1.577 53.288 54.840 0.042 0.000 0.836 191 L CB 0.522 42.608 42.059 0.046 0.000 1.184 191 L HN 0.458 nan 8.230 nan 0.000 0.444 192 P HA 0.051 nan 4.420 nan 0.000 0.265 192 P C 0.232 177.578 177.300 0.077 0.000 1.187 192 P CA 0.232 63.366 63.100 0.056 0.000 0.766 192 P CB 0.757 32.490 31.700 0.054 0.000 0.820 193 A N 3.813 126.670 122.820 0.062 0.000 1.940 193 A HA -0.252 4.074 4.320 0.010 0.000 0.219 193 A C 2.215 179.868 177.584 0.114 0.000 1.176 193 A CA 1.815 53.894 52.037 0.070 0.000 0.631 193 A CB -0.895 18.124 19.000 0.032 0.000 0.814 193 A HN 0.567 nan 8.150 nan 0.000 0.446 194 R N -0.896 119.660 120.500 0.094 0.000 2.115 194 R HA -0.130 4.216 4.340 0.010 0.000 0.230 194 R C 2.035 178.404 176.300 0.115 0.000 1.111 194 R CA 1.743 57.903 56.100 0.100 0.000 0.976 194 R CB -0.627 29.721 30.300 0.081 0.000 0.870 194 R HN 0.573 nan 8.270 nan 0.000 0.445 195 C N -0.362 119.004 119.300 0.111 0.000 2.440 195 C HA -0.076 4.390 4.460 0.010 0.000 0.278 195 C C 2.623 177.693 174.990 0.133 0.000 1.295 195 C CA 0.644 59.726 59.018 0.106 0.000 1.738 195 C CB -1.181 26.606 27.740 0.079 0.000 1.987 195 C HN 0.585 nan 8.230 nan 0.000 0.492 196 H N 1.199 120.310 119.070 0.068 0.000 2.387 196 H HA -0.093 4.469 4.556 0.010 0.000 0.299 196 H C 2.229 177.622 175.328 0.108 0.000 1.090 196 H CA 1.976 58.077 56.048 0.087 0.000 1.332 196 H CB -0.155 29.641 29.762 0.056 0.000 1.386 196 H HN 0.422 nan 8.280 nan 0.000 0.516 197 A N 0.400 123.364 122.820 0.241 0.000 1.898 197 A HA -0.071 4.255 4.320 0.010 0.000 0.216 197 A C 2.893 180.527 177.584 0.083 0.000 1.181 197 A CA 1.396 53.532 52.037 0.166 0.000 0.620 197 A CB -0.877 18.203 19.000 0.133 0.000 0.819 197 A HN 0.285 nan 8.150 nan 0.000 0.442 198 V N -1.426 118.543 119.914 0.092 0.000 2.407 198 V HA -0.267 3.859 4.120 0.010 0.000 0.248 198 V C 2.356 178.493 176.094 0.072 0.000 1.055 198 V CA 2.107 64.449 62.300 0.070 0.000 1.049 198 V CB -0.935 30.945 31.823 0.094 0.000 0.662 198 V HN 0.699 nan 8.190 nan 0.000 0.455 199 Y N 0.627 120.889 120.300 -0.065 0.000 2.242 199 Y HA -0.231 4.325 4.550 0.009 0.000 0.291 199 Y C 2.680 178.502 175.900 -0.130 0.000 1.137 199 Y CA 2.066 60.104 58.100 -0.104 0.000 1.181 199 Y CB -0.221 38.145 38.460 -0.156 0.000 0.989 199 Y HN 0.312 nan 8.280 nan 0.000 0.527 200 Q N -0.478 119.257 119.800 -0.108 0.000 2.079 200 Q HA -0.197 4.149 4.340 0.010 0.000 0.200 200 Q C 2.231 178.133 176.000 -0.163 0.000 0.974 200 Q CA 1.680 57.389 55.803 -0.158 0.000 0.840 200 Q CB -0.353 28.356 28.738 -0.049 0.000 0.898 200 Q HN 0.526 nan 8.270 nan 0.000 0.430 201 L N 0.673 121.825 121.223 -0.117 0.000 2.012 201 L HA -0.179 4.167 4.340 0.010 0.000 0.210 201 L C 2.161 178.934 176.870 -0.162 0.000 1.073 201 L CA 1.628 56.386 54.840 -0.137 0.000 0.748 201 L CB -0.881 41.096 42.059 -0.138 0.000 0.891 201 L HN 0.397 nan 8.230 nan 0.000 0.431 202 L N -0.368 120.753 121.223 -0.169 0.000 2.012 202 L HA -0.267 4.079 4.340 0.010 0.000 0.210 202 L C 2.563 179.288 176.870 -0.241 0.000 1.073 202 L CA 1.976 56.710 54.840 -0.176 0.000 0.748 202 L CB -0.713 41.254 42.059 -0.154 0.000 0.891 202 L HN 0.469 nan 8.230 nan 0.000 0.431 203 Q N -0.784 118.794 119.800 -0.369 0.000 2.119 203 Q HA -0.214 4.132 4.340 0.010 0.000 0.201 203 Q C 2.080 177.958 176.000 -0.204 0.000 0.972 203 Q CA 1.790 57.390 55.803 -0.340 0.000 0.847 203 Q CB -0.159 28.311 28.738 -0.446 0.000 0.903 203 Q HN 0.668 nan 8.270 nan 0.000 0.433 204 E N 0.390 120.487 120.200 -0.172 0.000 2.106 204 E HA -0.146 4.210 4.350 0.010 0.000 0.192 204 E C 2.015 178.555 176.600 -0.100 0.000 0.984 204 E CA 0.876 57.204 56.400 -0.119 0.000 0.806 204 E CB -0.068 29.568 29.700 -0.107 0.000 0.750 204 E HN 0.392 nan 8.360 nan 0.000 0.458 205 M N 0.391 119.927 119.600 -0.105 0.000 2.159 205 M HA -0.150 4.336 4.480 0.010 0.000 0.263 205 M C 2.404 178.699 176.300 -0.009 0.000 1.063 205 M CA 1.088 56.352 55.300 -0.059 0.000 1.110 205 M CB -0.138 32.425 32.600 -0.062 0.000 1.374 205 M HN 0.012 nan 8.290 nan 0.000 0.411 206 V N 0.136 120.011 119.914 -0.064 0.000 2.307 206 V HA -0.221 3.905 4.120 0.010 0.000 0.245 206 V C 2.308 178.375 176.094 -0.046 0.000 1.045 206 V CA 1.702 63.962 62.300 -0.066 0.000 1.024 206 V CB -0.646 31.104 31.823 -0.122 0.000 0.651 206 V HN 0.426 nan 8.190 nan 0.000 0.449 207 R N -0.042 120.413 120.500 -0.076 0.000 2.115 207 R HA -0.072 4.274 4.340 0.010 0.000 0.230 207 R C 2.060 178.296 176.300 -0.108 0.000 1.111 207 R CA 0.801 56.858 56.100 -0.072 0.000 0.976 207 R CB -0.141 30.120 30.300 -0.065 0.000 0.870 207 R HN 0.356 nan 8.270 nan 0.000 0.445 208 K N 0.040 120.376 120.400 -0.107 0.000 2.426 208 K HA 0.036 4.362 4.320 0.010 0.000 0.193 208 K C 0.119 176.524 176.600 -0.326 0.000 1.028 208 K CA -0.112 56.080 56.287 -0.158 0.000 1.047 208 K CB -0.015 32.448 32.500 -0.063 0.000 0.821 208 K HN 0.014 nan 8.250 nan 0.000 0.513 209 F N 3.011 122.734 119.950 -0.378 0.000 2.571 209 F HA -0.045 4.487 4.527 0.008 0.000 0.384 209 F C 0.088 175.622 175.800 -0.444 0.000 1.058 209 F CA 0.464 58.296 58.000 -0.279 0.000 1.200 209 F CB 0.250 39.168 39.000 -0.137 0.000 1.077 209 F HN 0.075 nan 8.300 nan 0.000 0.558 210 H N 4.631 123.404 119.070 -0.495 0.000 2.856 210 H HA 0.326 4.888 4.556 0.010 0.000 0.355 210 H C -1.064 174.065 175.328 -0.331 0.000 1.079 210 H CA -0.776 55.117 56.048 -0.259 0.000 1.240 210 H CB 1.694 31.387 29.762 -0.115 0.000 1.701 210 H HN 0.310 nan 8.280 nan 0.000 0.527 211 V N 4.127 124.056 119.914 0.025 0.000 2.408 211 V HA 0.038 4.164 4.120 0.010 0.000 0.267 211 V C 1.236 177.358 176.094 0.048 0.000 1.047 211 V CA -0.127 62.203 62.300 0.050 0.000 0.937 211 V CB 1.029 32.988 31.823 0.227 0.000 0.999 211 V HN 0.606 nan 8.190 nan 0.000 0.472 212 V N 2.734 122.646 119.914 -0.003 0.000 2.575 212 V HA 0.093 4.219 4.120 0.010 0.000 0.242 212 V C 0.662 176.749 176.094 -0.010 0.000 1.045 212 V CA 1.136 63.430 62.300 -0.010 0.000 1.065 212 V CB 0.101 31.908 31.823 -0.026 0.000 0.717 212 V HN 0.947 nan 8.190 nan 0.000 0.467 213 D N -0.232 120.147 120.400 -0.035 0.000 2.440 213 D HA 0.183 4.829 4.640 0.010 0.000 0.252 213 D C 1.127 177.363 176.300 -0.107 0.000 1.180 213 D CA 0.315 54.281 54.000 -0.057 0.000 0.894 213 D CB 1.681 42.438 40.800 -0.072 0.000 1.111 213 D HN 0.265 nan 8.370 nan 0.000 0.544 214 T N -0.093 114.424 114.554 -0.060 0.000 3.051 214 T HA -0.157 4.199 4.350 0.010 0.000 0.269 214 T C 1.706 176.294 174.700 -0.187 0.000 1.127 214 T CA 1.137 63.161 62.100 -0.128 0.000 1.107 214 T CB -0.316 68.560 68.868 0.013 0.000 0.898 214 T HN 0.267 nan 8.240 nan 0.000 0.517 215 S N 1.399 117.017 115.700 -0.137 0.000 2.500 215 S HA -0.009 4.467 4.470 0.010 0.000 0.239 215 S C 1.808 176.270 174.600 -0.229 0.000 0.989 215 S CA 0.636 58.761 58.200 -0.125 0.000 0.951 215 S CB -0.781 62.372 63.200 -0.079 0.000 0.759 215 S HN 0.433 nan 8.310 nan 0.000 0.523 216 L N 0.508 121.480 121.223 -0.418 0.000 2.191 216 L HA 0.194 4.540 4.340 0.010 0.000 0.212 216 L C 1.180 177.607 176.870 -0.739 0.000 1.103 216 L CA 1.582 56.040 54.840 -0.636 0.000 0.769 216 L CB -0.624 40.861 42.059 -0.957 0.000 0.908 216 L HN 0.376 nan 8.230 nan 0.000 0.438 217 F N 0.037 119.820 119.950 -0.279 0.000 2.641 217 F HA 0.558 5.090 4.527 0.008 0.000 0.302 217 F C 1.532 177.275 175.800 -0.094 0.000 1.098 217 F CA -0.165 57.698 58.000 -0.228 0.000 1.318 217 F CB -1.036 37.700 39.000 -0.440 0.000 1.035 217 F HN 0.118 nan 8.300 nan 0.000 0.551 218 A N 0.000 122.824 122.820 0.007 0.000 2.254 218 A HA 0.000 4.326 4.320 0.010 0.000 0.244 218 A CA 0.000 52.060 52.037 0.038 0.000 0.836 218 A CB 0.000 19.006 19.000 0.010 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486