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 2c8f_1_E DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLN MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.526 174.700 -0.290 0.000 1.109 45 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 45 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 46 Y N 1.966 122.229 120.300 -0.061 0.000 2.331 46 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 46 Y C 0.471 176.291 175.900 -0.132 0.000 0.976 46 Y CA -0.584 57.468 58.100 -0.080 0.000 1.137 46 Y CB 1.577 39.996 38.460 -0.069 0.000 1.172 46 Y HN 0.593 nan 8.280 nan 0.000 0.478 47 Q N 3.206 122.953 119.800 -0.088 0.000 2.317 47 Q HA -0.078 4.263 4.340 0.000 0.000 0.286 47 Q C -0.394 175.461 176.000 -0.243 0.000 1.198 47 Q CA 0.270 55.907 55.803 -0.277 0.000 0.973 47 Q CB 0.118 28.549 28.738 -0.512 0.000 1.207 47 Q HN 0.642 nan 8.270 nan 0.000 0.416 48 E N 4.352 124.458 120.200 -0.157 0.000 2.130 48 E HA 0.202 4.552 4.350 0.000 0.000 0.284 48 E C -1.296 175.241 176.600 -0.104 0.000 1.018 48 E CA -0.460 55.925 56.400 -0.025 0.000 0.817 48 E CB 0.403 30.143 29.700 0.066 0.000 1.078 48 E HN 0.520 nan 8.360 nan 0.000 0.396 49 F N 2.891 122.854 119.950 0.021 0.000 2.429 49 F HA 0.162 4.689 4.527 0.000 0.000 0.348 49 F C 1.548 177.350 175.800 0.005 0.000 1.109 49 F CA 0.548 58.535 58.000 -0.022 0.000 1.232 49 F CB 1.526 40.494 39.000 -0.053 0.000 1.157 49 F HN 0.689 nan 8.300 nan 0.000 0.564 50 T N -2.216 112.456 114.554 0.196 0.000 3.041 50 T HA 0.122 4.472 4.350 0.000 0.000 0.276 50 T C -0.050 174.696 174.700 0.077 0.000 0.948 50 T CA -0.371 61.784 62.100 0.092 0.000 0.885 50 T CB -0.019 68.879 68.868 0.049 0.000 1.175 50 T HN 0.444 nan 8.240 nan 0.000 0.529 51 N N 0.956 119.727 118.700 0.119 0.000 2.399 51 N HA 0.380 5.121 4.740 0.000 0.000 0.280 51 N C 0.559 176.102 175.510 0.055 0.000 1.008 51 N CA -0.427 52.669 53.050 0.077 0.000 0.894 51 N CB 1.648 40.186 38.487 0.085 0.000 1.273 51 N HN 0.058 nan 8.380 nan 0.000 0.486 52 I N 1.920 122.503 120.570 0.021 0.000 2.335 52 I HA -0.264 3.906 4.170 0.000 0.000 0.251 52 I C 1.320 177.431 176.117 -0.011 0.000 1.129 52 I CA 1.116 62.415 61.300 -0.001 0.000 1.402 52 I CB 0.080 38.081 38.000 0.001 0.000 1.069 52 I HN 0.507 nan 8.210 nan 0.000 0.424 53 D N 0.327 120.731 120.400 0.008 0.000 2.137 53 D HA -0.173 4.467 4.640 0.000 0.000 0.202 53 D C 2.201 178.507 176.300 0.009 0.000 0.970 53 D CA 1.230 55.236 54.000 0.009 0.000 0.837 53 D CB -0.324 40.488 40.800 0.021 0.000 0.981 53 D HN 0.583 nan 8.370 nan 0.000 0.475 54 Q N 0.928 120.752 119.800 0.040 0.000 2.224 54 Q HA 0.032 4.373 4.340 0.000 0.000 0.203 54 Q C 2.024 177.987 176.000 -0.063 0.000 0.970 54 Q CA 1.438 57.294 55.803 0.088 0.000 0.865 54 Q CB -0.148 28.714 28.738 0.207 0.000 0.922 54 Q HN 0.121 nan 8.270 nan 0.000 0.445 55 A N 1.721 124.373 122.820 -0.279 0.000 1.855 55 A HA -0.116 4.205 4.320 0.000 0.000 0.215 55 A C 2.460 179.824 177.584 -0.367 0.000 1.191 55 A CA 2.303 53.902 52.037 -0.731 0.000 0.613 55 A CB -1.216 17.466 19.000 -0.530 0.000 0.829 55 A HN 0.479 nan 8.150 nan 0.000 0.442 56 K N -0.427 119.875 120.400 -0.163 0.000 2.097 56 K HA 0.148 4.469 4.320 0.000 0.000 0.206 56 K C 2.316 178.846 176.600 -0.117 0.000 1.049 56 K CA 2.000 58.235 56.287 -0.087 0.000 0.933 56 K CB -1.373 31.136 32.500 0.015 0.000 0.717 56 K HN 0.917 nan 8.250 nan 0.000 0.442 57 A N -0.697 122.086 122.820 -0.062 0.000 1.930 57 A HA -0.012 4.308 4.320 0.000 0.000 0.217 57 A C 2.171 179.737 177.584 -0.031 0.000 1.175 57 A CA 1.529 53.551 52.037 -0.026 0.000 0.627 57 A CB -0.662 18.354 19.000 0.026 0.000 0.815 57 A HN 0.852 nan 8.150 nan 0.000 0.443 58 W N 0.657 121.815 121.300 -0.236 0.000 2.418 58 W HA 0.060 4.721 4.660 0.000 0.000 0.292 58 W C 2.115 178.438 176.519 -0.326 0.000 1.213 58 W CA 1.417 58.647 57.345 -0.192 0.000 1.283 58 W CB -0.273 29.131 29.460 -0.093 0.000 1.119 58 W HN 0.259 nan 8.180 nan 0.000 0.542 59 G N 0.559 109.107 108.800 -0.420 0.000 2.459 59 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 59 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 59 G C 1.324 175.809 174.900 -0.693 0.000 1.183 59 G CA 1.372 45.752 45.100 -1.201 0.000 0.776 59 G HN 0.417 nan 8.290 nan 0.000 0.552 60 N N 0.829 119.293 118.700 -0.394 0.000 2.104 60 N HA -0.140 4.600 4.740 0.000 0.000 0.190 60 N C 2.607 178.022 175.510 -0.159 0.000 1.024 60 N CA 0.887 53.869 53.050 -0.112 0.000 0.853 60 N CB -0.171 38.286 38.487 -0.049 0.000 1.008 60 N HN 0.355 nan 8.380 nan 0.000 0.424 61 A N 1.208 123.884 122.820 -0.240 0.000 1.908 61 A HA -0.186 4.134 4.320 0.000 0.000 0.218 61 A C 2.137 179.504 177.584 -0.363 0.000 1.181 61 A CA 1.280 53.163 52.037 -0.256 0.000 0.627 61 A CB -0.292 18.560 19.000 -0.247 0.000 0.818 61 A HN 0.222 nan 8.150 nan 0.000 0.445 62 Q N -1.685 117.800 119.800 -0.526 0.000 2.119 62 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 62 Q C 1.873 177.369 176.000 -0.840 0.000 0.972 62 Q CA 1.646 57.097 55.803 -0.587 0.000 0.847 62 Q CB -0.741 27.627 28.738 -0.618 0.000 0.903 62 Q HN 0.855 nan 8.270 nan 0.000 0.433 63 Y N 1.295 121.152 120.300 -0.737 0.000 2.421 63 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 63 Y C 1.732 177.289 175.900 -0.572 0.000 1.136 63 Y CA 1.186 58.789 58.100 -0.829 0.000 1.255 63 Y CB 0.246 38.606 38.460 -0.166 0.000 0.991 63 Y HN -0.105 nan 8.280 nan 0.000 0.552 64 K N 0.409 120.556 120.400 -0.421 0.000 2.365 64 K HA 0.043 4.364 4.320 0.000 0.000 0.197 64 K C 1.330 177.750 176.600 -0.299 0.000 1.042 64 K CA 0.872 56.988 56.287 -0.285 0.000 0.987 64 K CB 0.086 32.506 32.500 -0.133 0.000 0.779 64 K HN 0.273 nan 8.250 nan 0.000 0.484 65 K N -1.201 118.987 120.400 -0.353 0.000 2.374 65 K HA 0.108 4.428 4.320 0.000 0.000 0.196 65 K C 1.160 177.690 176.600 -0.117 0.000 1.023 65 K CA 0.049 56.214 56.287 -0.203 0.000 1.103 65 K CB 0.278 32.684 32.500 -0.156 0.000 0.848 65 K HN 0.185 nan 8.250 nan 0.000 0.528 66 Y N 1.268 121.427 120.300 -0.235 0.000 2.145 66 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 66 Y C 1.687 177.480 175.900 -0.179 0.000 1.145 66 Y CA 0.505 58.476 58.100 -0.214 0.000 1.148 66 Y CB -0.094 38.190 38.460 -0.294 0.000 0.981 66 Y HN 0.310 nan 8.280 nan 0.000 0.507 67 G N 1.276 110.042 108.800 -0.057 0.000 2.273 67 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 67 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 67 G C -0.242 174.630 174.900 -0.047 0.000 1.047 67 G CA -0.048 45.016 45.100 -0.060 0.000 0.869 67 G HN 0.231 nan 8.290 nan 0.000 0.502 68 L N 0.832 122.019 121.223 -0.059 0.000 2.461 68 L HA 0.408 4.748 4.340 0.000 0.000 0.272 68 L C 1.602 178.452 176.870 -0.033 0.000 1.197 68 L CA 0.194 55.004 54.840 -0.049 0.000 0.836 68 L CB 0.822 42.857 42.059 -0.041 0.000 1.105 68 L HN 0.531 nan 8.230 nan 0.000 0.477 69 S N 1.553 117.235 115.700 -0.030 0.000 2.600 69 S HA 0.251 4.721 4.470 0.000 0.000 0.265 69 S C 1.058 175.652 174.600 -0.010 0.000 1.325 69 S CA -0.014 58.174 58.200 -0.019 0.000 1.002 69 S CB 1.428 64.616 63.200 -0.021 0.000 0.921 69 S HN 0.653 nan 8.310 nan 0.000 0.554 70 K N 1.094 121.491 120.400 -0.004 0.000 2.217 70 K HA 0.008 4.328 4.320 0.000 0.000 0.202 70 K C 2.322 178.921 176.600 -0.002 0.000 1.051 70 K CA 1.709 57.998 56.287 0.002 0.000 0.952 70 K CB -1.486 31.016 32.500 0.003 0.000 0.736 70 K HN 0.860 nan 8.250 nan 0.000 0.453 71 S N 0.967 116.663 115.700 -0.007 0.000 2.395 71 S HA -0.100 4.371 4.470 0.000 0.000 0.225 71 S C 1.915 176.506 174.600 -0.016 0.000 1.027 71 S CA 1.024 59.219 58.200 -0.008 0.000 0.965 71 S CB 0.003 63.200 63.200 -0.006 0.000 0.812 71 S HN 0.727 nan 8.310 nan 0.000 0.482 72 E N 1.674 121.858 120.200 -0.026 0.000 2.153 72 E HA -0.110 4.240 4.350 0.000 0.000 0.194 72 E C 2.030 178.604 176.600 -0.042 0.000 0.988 72 E CA 0.952 57.322 56.400 -0.049 0.000 0.811 72 E CB -0.123 29.535 29.700 -0.071 0.000 0.746 72 E HN 0.525 nan 8.360 nan 0.000 0.466 73 K N 0.800 121.193 120.400 -0.012 0.000 2.025 73 K HA -0.145 4.176 4.320 0.000 0.000 0.207 73 K C 2.089 178.688 176.600 -0.002 0.000 1.049 73 K CA 1.113 57.407 56.287 0.012 0.000 0.933 73 K CB 0.006 32.530 32.500 0.039 0.000 0.714 73 K HN 0.079 nan 8.250 nan 0.000 0.438 74 E N 0.254 120.451 120.200 -0.006 0.000 2.077 74 E HA -0.191 4.159 4.350 0.000 0.000 0.193 74 E C 1.948 178.544 176.600 -0.008 0.000 0.989 74 E CA 1.037 57.433 56.400 -0.008 0.000 0.800 74 E CB -0.055 29.642 29.700 -0.005 0.000 0.746 74 E HN 0.330 nan 8.360 nan 0.000 0.452 75 A N 1.020 123.833 122.820 -0.012 0.000 1.972 75 A HA -0.159 4.161 4.320 0.000 0.000 0.219 75 A C 2.069 179.649 177.584 -0.006 0.000 1.169 75 A CA 0.926 52.958 52.037 -0.009 0.000 0.635 75 A CB -0.315 18.670 19.000 -0.025 0.000 0.810 75 A HN 0.131 nan 8.150 nan 0.000 0.446 76 I N -0.368 120.188 120.570 -0.024 0.000 2.206 76 I HA -0.143 4.028 4.170 0.000 0.000 0.239 76 I C 2.478 178.612 176.117 0.029 0.000 1.078 76 I CA 1.076 62.373 61.300 -0.005 0.000 1.367 76 I CB -1.290 36.687 38.000 -0.038 0.000 1.078 76 I HN 0.131 nan 8.210 nan 0.000 0.413 77 V N 0.658 120.566 119.914 -0.010 0.000 2.317 77 V HA -0.335 3.785 4.120 0.000 0.000 0.251 77 V C 2.743 178.813 176.094 -0.041 0.000 1.065 77 V CA 2.186 64.463 62.300 -0.039 0.000 1.049 77 V CB -0.925 30.866 31.823 -0.055 0.000 0.651 77 V HN 0.399 nan 8.190 nan 0.000 0.450 78 S N -1.208 114.482 115.700 -0.016 0.000 2.392 78 S HA -0.336 4.135 4.470 0.000 0.000 0.225 78 S C 1.922 176.523 174.600 0.002 0.000 1.041 78 S CA 2.402 60.599 58.200 -0.005 0.000 1.100 78 S CB -0.568 62.642 63.200 0.017 0.000 1.029 78 S HN 0.691 nan 8.310 nan 0.000 0.424 79 Y N 2.239 122.503 120.300 -0.060 0.000 2.132 79 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 79 Y C 2.704 178.582 175.900 -0.036 0.000 1.193 79 Y CA 2.552 60.613 58.100 -0.065 0.000 1.157 79 Y CB -1.195 37.180 38.460 -0.142 0.000 0.966 79 Y HN 0.517 nan 8.280 nan 0.000 0.511 80 T N -2.814 111.595 114.554 -0.242 0.000 3.055 80 T HA -0.047 4.303 4.350 0.000 0.000 0.265 80 T C 1.738 176.314 174.700 -0.206 0.000 1.111 80 T CA 1.164 63.092 62.100 -0.286 0.000 1.118 80 T CB -0.211 68.604 68.868 -0.088 0.000 0.909 80 T HN 0.361 nan 8.240 nan 0.000 0.501 81 K N 1.578 121.882 120.400 -0.160 0.000 2.076 81 K HA 0.057 4.377 4.320 0.000 0.000 0.204 81 K C 1.404 177.951 176.600 -0.087 0.000 1.051 81 K CA 1.279 57.506 56.287 -0.099 0.000 0.949 81 K CB 0.157 32.608 32.500 -0.081 0.000 0.726 81 K HN 0.508 nan 8.250 nan 0.000 0.443 82 S N -0.881 114.745 115.700 -0.124 0.000 2.422 82 S HA 0.419 4.889 4.470 0.000 0.000 0.226 82 S C 0.755 175.272 174.600 -0.138 0.000 1.242 82 S CA -0.352 57.796 58.200 -0.087 0.000 1.231 82 S CB 1.199 64.379 63.200 -0.034 0.000 1.067 82 S HN 0.198 nan 8.310 nan 0.000 0.462 83 A N 2.752 125.396 122.820 -0.292 0.000 1.877 83 A HA -0.066 4.254 4.320 0.000 0.000 0.216 83 A C 2.430 179.990 177.584 -0.041 0.000 1.186 83 A CA 2.030 53.816 52.037 -0.417 0.000 0.620 83 A CB -1.285 17.347 19.000 -0.612 0.000 0.822 83 A HN 1.013 nan 8.150 nan 0.000 0.443 84 S N -0.396 115.296 115.700 -0.015 0.000 2.368 84 S HA -0.067 4.403 4.470 0.000 0.000 0.224 84 S C 2.020 176.656 174.600 0.060 0.000 1.029 84 S CA 1.777 60.007 58.200 0.050 0.000 0.988 84 S CB -1.066 62.161 63.200 0.045 0.000 0.838 84 S HN 0.852 nan 8.310 nan 0.000 0.462 85 E N 1.954 122.176 120.200 0.035 0.000 2.065 85 E HA -0.145 4.206 4.350 0.000 0.000 0.201 85 E C 1.915 178.542 176.600 0.044 0.000 1.016 85 E CA 1.842 58.259 56.400 0.029 0.000 0.818 85 E CB -1.281 28.427 29.700 0.013 0.000 0.749 85 E HN 0.769 nan 8.360 nan 0.000 0.453 86 I N 0.809 121.431 120.570 0.088 0.000 2.315 86 I HA -0.221 3.949 4.170 0.000 0.000 0.248 86 I C 2.211 178.432 176.117 0.173 0.000 1.117 86 I CA 1.325 62.711 61.300 0.143 0.000 1.404 86 I CB -0.208 37.956 38.000 0.274 0.000 1.071 86 I HN 0.259 nan 8.210 nan 0.000 0.419 87 N N 1.088 119.913 118.700 0.208 0.000 2.148 87 N HA -0.060 4.680 4.740 0.000 0.000 0.186 87 N C 2.010 177.595 175.510 0.125 0.000 1.031 87 N CA 1.437 54.605 53.050 0.197 0.000 0.848 87 N CB -1.009 37.619 38.487 0.236 0.000 1.005 87 N HN 0.328 nan 8.380 nan 0.000 0.427 88 G N 1.602 110.463 108.800 0.102 0.000 2.597 88 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 88 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 88 G C 1.620 176.539 174.900 0.033 0.000 1.135 88 G CA 1.605 46.746 45.100 0.068 0.000 0.759 88 G HN 0.384 nan 8.290 nan 0.000 0.595 89 K N -0.255 120.145 120.400 0.000 0.000 2.021 89 K HA 0.220 4.541 4.320 0.000 0.000 0.205 89 K C 2.547 179.097 176.600 -0.082 0.000 1.047 89 K CA 0.393 56.633 56.287 -0.078 0.000 0.943 89 K CB -0.292 32.110 32.500 -0.164 0.000 0.725 89 K HN 0.293 nan 8.250 nan 0.000 0.439 90 L N 0.877 122.081 121.223 -0.032 0.000 2.187 90 L HA -0.173 4.167 4.340 0.000 0.000 0.213 90 L C 2.713 179.589 176.870 0.009 0.000 1.100 90 L CA 1.065 55.916 54.840 0.019 0.000 0.765 90 L CB -0.286 41.824 42.059 0.085 0.000 0.904 90 L HN 0.247 nan 8.230 nan 0.000 0.437 91 R N -0.111 120.428 120.500 0.064 0.000 2.064 91 R HA -0.225 4.116 4.340 0.000 0.000 0.228 91 R C 2.382 178.676 176.300 -0.010 0.000 1.144 91 R CA 1.810 57.976 56.100 0.110 0.000 0.932 91 R CB -0.320 30.070 30.300 0.151 0.000 0.833 91 R HN 0.327 nan 8.270 nan 0.000 0.429 92 Q N 0.262 120.060 119.800 -0.004 0.000 2.248 92 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 92 Q C 0.326 176.290 176.000 -0.060 0.000 0.984 92 Q CA 1.971 57.761 55.803 -0.022 0.000 0.875 92 Q CB -0.031 28.700 28.738 -0.012 0.000 0.910 92 Q HN 0.319 nan 8.270 nan 0.000 0.433 93 N N -0.228 118.422 118.700 -0.083 0.000 2.251 93 N HA 0.083 4.823 4.740 0.000 0.000 0.217 93 N C -0.523 174.859 175.510 -0.212 0.000 1.124 93 N CA 0.761 53.776 53.050 -0.059 0.000 0.843 93 N CB 0.761 39.314 38.487 0.109 0.000 1.024 93 N HN 0.296 nan 8.380 nan 0.000 0.501 94 K N 0.626 120.713 120.400 -0.521 0.000 3.356 94 K HA -0.189 4.132 4.320 0.000 0.000 0.270 94 K C 1.284 177.374 176.600 -0.849 0.000 0.901 94 K CA 1.172 56.712 56.287 -1.246 0.000 0.688 94 K CB -2.773 29.351 32.500 -0.626 0.000 1.460 94 K HN 0.664 nan 8.250 nan 0.000 0.458 95 G N -2.783 105.722 108.800 -0.491 0.000 2.284 95 G HA2 -0.164 3.796 3.960 0.000 0.000 0.261 95 G HA3 -0.164 3.796 3.960 0.000 0.000 0.261 95 G C 0.689 175.574 174.900 -0.026 0.000 0.997 95 G CA 0.503 45.568 45.100 -0.059 0.000 0.621 95 G HN 1.786 nan 8.290 nan 0.000 0.534 96 V N 2.156 122.031 119.914 -0.064 0.000 2.555 96 V HA 0.422 4.543 4.120 0.000 0.000 0.286 96 V C 1.645 177.588 176.094 -0.253 0.000 1.044 96 V CA 0.332 62.563 62.300 -0.115 0.000 1.026 96 V CB 1.407 33.170 31.823 -0.101 0.000 0.981 96 V HN 0.286 nan 8.190 nan 0.000 0.480 97 I N 2.228 122.504 120.570 -0.490 0.000 3.445 97 I HA 0.021 4.191 4.170 0.000 0.000 0.288 97 I C 1.927 177.415 176.117 -1.047 0.000 1.198 97 I CA 0.116 60.716 61.300 -1.167 0.000 1.417 97 I CB -0.302 37.367 38.000 -0.552 0.000 1.205 97 I HN 0.643 nan 8.210 nan 0.000 0.448 98 N N 1.867 120.276 118.700 -0.486 0.000 2.200 98 N HA -0.190 4.550 4.740 0.000 0.000 0.199 98 N C 1.267 176.629 175.510 -0.248 0.000 0.987 98 N CA 1.909 54.786 53.050 -0.289 0.000 0.908 98 N CB -0.347 38.036 38.487 -0.173 0.000 1.035 98 N HN 0.414 nan 8.380 nan 0.000 0.481 99 G N -0.177 108.461 108.800 -0.271 0.000 4.829 99 G HA2 0.442 4.403 3.960 0.000 0.000 0.320 99 G HA3 0.442 4.403 3.960 0.000 0.000 0.320 99 G C -0.671 174.327 174.900 0.164 0.000 1.445 99 G CA -0.389 44.675 45.100 -0.060 0.000 1.151 99 G HN -0.066 nan 8.290 nan 0.000 0.572 100 F N -0.019 119.934 119.950 0.005 0.000 2.557 100 F HA 0.593 5.120 4.527 0.000 0.000 0.336 100 F C -1.828 173.980 175.800 0.014 0.000 1.058 100 F CA -3.525 54.482 58.000 0.012 0.000 0.988 100 F CB 0.381 39.393 39.000 0.020 0.000 1.275 100 F HN -0.042 nan 8.300 nan 0.000 0.488 101 P HA -0.015 nan 4.420 nan 0.000 0.267 101 P C 0.656 178.030 177.300 0.123 0.000 1.175 101 P CA 0.496 63.671 63.100 0.124 0.000 0.763 101 P CB 0.475 32.224 31.700 0.081 0.000 0.795 102 S N 1.313 117.061 115.700 0.080 0.000 2.383 102 S HA -0.200 4.271 4.470 0.000 0.000 0.227 102 S C 2.185 176.827 174.600 0.070 0.000 1.026 102 S CA 1.550 59.790 58.200 0.067 0.000 0.981 102 S CB -1.096 62.130 63.200 0.044 0.000 0.818 102 S HN 0.740 nan 8.310 nan 0.000 0.472 103 N N 1.241 119.979 118.700 0.064 0.000 2.091 103 N HA -0.163 4.577 4.740 0.000 0.000 0.193 103 N C 1.767 177.325 175.510 0.080 0.000 1.021 103 N CA 1.846 54.931 53.050 0.059 0.000 0.862 103 N CB -0.791 37.724 38.487 0.046 0.000 1.018 103 N HN 0.331 nan 8.380 nan 0.000 0.429 104 L N -0.139 121.151 121.223 0.111 0.000 2.162 104 L HA 0.292 4.632 4.340 0.000 0.000 0.205 104 L C 2.318 179.311 176.870 0.205 0.000 1.086 104 L CA 0.935 55.870 54.840 0.158 0.000 0.778 104 L CB -0.113 42.044 42.059 0.164 0.000 0.928 104 L HN 0.513 nan 8.230 nan 0.000 0.446 105 I N -0.332 120.353 120.570 0.192 0.000 2.394 105 I HA -0.282 3.888 4.170 0.000 0.000 0.251 105 I C 2.397 178.568 176.117 0.090 0.000 1.136 105 I CA 1.420 62.800 61.300 0.133 0.000 1.425 105 I CB -0.310 37.728 38.000 0.063 0.000 1.079 105 I HN 0.301 nan 8.210 nan 0.000 0.425 106 K N 1.031 121.477 120.400 0.077 0.000 2.116 106 K HA -0.194 4.126 4.320 0.000 0.000 0.203 106 K C 2.185 178.821 176.600 0.059 0.000 1.052 106 K CA 1.108 57.427 56.287 0.054 0.000 0.952 106 K CB -0.029 32.495 32.500 0.040 0.000 0.729 106 K HN 0.228 nan 8.250 nan 0.000 0.446 107 Q N 0.212 120.059 119.800 0.079 0.000 1.990 107 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 107 Q C 1.956 178.013 176.000 0.095 0.000 0.980 107 Q CA 1.837 57.686 55.803 0.076 0.000 0.832 107 Q CB 0.062 28.854 28.738 0.089 0.000 0.897 107 Q HN 0.217 nan 8.270 nan 0.000 0.427 108 V N 1.118 121.130 119.914 0.163 0.000 2.392 108 V HA -0.263 3.858 4.120 0.000 0.000 0.249 108 V C 2.007 178.213 176.094 0.187 0.000 1.059 108 V CA 2.148 64.593 62.300 0.241 0.000 1.051 108 V CB -0.549 31.451 31.823 0.295 0.000 0.658 108 V HN 0.400 nan 8.190 nan 0.000 0.455 109 E N -0.263 120.008 120.200 0.118 0.000 2.106 109 E HA -0.152 4.198 4.350 0.000 0.000 0.192 109 E C 2.235 178.873 176.600 0.064 0.000 0.984 109 E CA 1.015 57.464 56.400 0.081 0.000 0.806 109 E CB -0.112 29.616 29.700 0.047 0.000 0.750 109 E HN 0.515 nan 8.360 nan 0.000 0.458 110 L N 0.423 121.671 121.223 0.042 0.000 2.056 110 L HA -0.184 4.156 4.340 0.000 0.000 0.207 110 L C 2.340 179.190 176.870 -0.033 0.000 1.078 110 L CA 0.748 55.589 54.840 0.002 0.000 0.749 110 L CB -0.269 41.785 42.059 -0.009 0.000 0.901 110 L HN 0.198 nan 8.230 nan 0.000 0.433 111 L N -0.405 120.802 121.223 -0.027 0.000 2.042 111 L HA -0.250 4.090 4.340 0.000 0.000 0.210 111 L C 2.170 179.075 176.870 0.059 0.000 1.076 111 L CA 1.203 55.976 54.840 -0.112 0.000 0.749 111 L CB -0.661 41.253 42.059 -0.242 0.000 0.893 111 L HN 0.289 nan 8.230 nan 0.000 0.432 112 D N -0.233 120.302 120.400 0.225 0.000 2.178 112 D HA -0.170 4.470 4.640 0.000 0.000 0.202 112 D C 2.105 178.529 176.300 0.207 0.000 0.974 112 D CA 0.989 55.180 54.000 0.319 0.000 0.841 112 D CB -0.085 40.845 40.800 0.217 0.000 0.953 112 D HN 0.200 nan 8.370 nan 0.000 0.478 113 K N 0.460 120.908 120.400 0.081 0.000 2.155 113 K HA -0.018 4.302 4.320 0.000 0.000 0.203 113 K C 1.998 178.577 176.600 -0.035 0.000 1.052 113 K CA 0.559 56.863 56.287 0.028 0.000 0.948 113 K CB 0.167 32.670 32.500 0.005 0.000 0.728 113 K HN -0.062 nan 8.250 nan 0.000 0.448 114 S N 0.717 116.331 115.700 -0.144 0.000 2.383 114 S HA -0.132 4.338 4.470 0.000 0.000 0.229 114 S C 1.416 175.819 174.600 -0.328 0.000 1.030 114 S CA 1.250 59.265 58.200 -0.308 0.000 1.002 114 S CB -0.321 62.562 63.200 -0.529 0.000 0.829 114 S HN 0.247 nan 8.310 nan 0.000 0.467 115 F N 2.425 122.323 119.950 -0.086 0.000 2.641 115 F HA 0.071 4.598 4.527 0.000 0.000 0.298 115 F C 1.956 177.719 175.800 -0.061 0.000 1.146 115 F CA 0.063 58.014 58.000 -0.081 0.000 1.464 115 F CB -0.572 38.409 39.000 -0.032 0.000 1.101 115 F HN 0.187 nan 8.300 nan 0.000 0.585 116 N N 0.412 119.157 118.700 0.074 0.000 2.331 116 N HA -0.094 4.646 4.740 0.000 0.000 0.180 116 N C 1.391 176.904 175.510 0.006 0.000 1.019 116 N CA 0.933 54.009 53.050 0.042 0.000 0.881 116 N CB -0.125 38.377 38.487 0.025 0.000 0.972 116 N HN 0.345 nan 8.380 nan 0.000 0.435 117 K N -0.134 120.233 120.400 -0.054 0.000 2.374 117 K HA 0.277 4.597 4.320 0.000 0.000 0.196 117 K C 0.165 176.683 176.600 -0.137 0.000 1.023 117 K CA 0.196 56.442 56.287 -0.068 0.000 1.103 117 K CB 0.533 32.982 32.500 -0.085 0.000 0.848 117 K HN 0.046 nan 8.250 nan 0.000 0.528 118 M N 1.759 121.240 119.600 -0.199 0.000 2.006 118 M HA 0.312 4.792 4.480 0.000 0.000 0.314 118 M C -1.104 175.221 176.300 0.042 0.000 0.926 118 M CA -0.200 54.918 55.300 -0.303 0.000 0.906 118 M CB 1.357 33.631 32.600 -0.544 0.000 1.422 118 M HN -0.201 nan 8.290 nan 0.000 0.397 119 K N 0.985 121.459 120.400 0.123 0.000 2.464 119 K HA 0.462 4.782 4.320 0.000 0.000 0.253 119 K C -0.440 176.277 176.600 0.194 0.000 0.933 119 K CA -0.653 55.726 56.287 0.154 0.000 0.801 119 K CB 2.984 35.553 32.500 0.115 0.000 1.271 119 K HN 0.416 nan 8.250 nan 0.000 0.430 120 T N 1.781 116.468 114.554 0.222 0.000 2.869 120 T HA 0.239 4.589 4.350 0.000 0.000 0.295 120 T C -1.982 172.861 174.700 0.238 0.000 0.987 120 T CA -1.756 60.521 62.100 0.296 0.000 1.109 120 T CB 0.624 69.719 68.868 0.377 0.000 0.932 120 T HN 0.233 nan 8.240 nan 0.000 0.518 121 P HA 0.173 nan 4.420 nan 0.000 0.249 121 P C -0.419 177.000 177.300 0.199 0.000 1.229 121 P CA 0.217 63.431 63.100 0.190 0.000 0.788 121 P CB 0.005 31.798 31.700 0.156 0.000 1.072 122 E N -2.107 118.241 120.200 0.247 0.000 2.407 122 E HA 0.330 4.680 4.350 0.000 0.000 0.279 122 E C -1.161 175.512 176.600 0.123 0.000 1.012 122 E CA -1.199 55.289 56.400 0.147 0.000 0.800 122 E CB 0.167 29.944 29.700 0.128 0.000 1.276 122 E HN -0.332 nan 8.360 nan 0.000 0.452 123 N N 0.910 119.620 118.700 0.016 0.000 2.217 123 N HA 0.110 4.850 4.740 0.000 0.000 0.268 123 N C -0.830 174.748 175.510 0.113 0.000 1.290 123 N CA 0.673 53.720 53.050 -0.005 0.000 0.831 123 N CB 0.169 38.389 38.487 -0.446 0.000 1.057 123 N HN 0.525 nan 8.380 nan 0.000 0.481 124 I N 1.257 122.003 120.570 0.294 0.000 2.827 124 I HA 0.292 4.463 4.170 0.000 0.000 0.298 124 I C -1.157 175.050 176.117 0.150 0.000 1.235 124 I CA -0.744 60.657 61.300 0.168 0.000 1.021 124 I CB 1.604 39.666 38.000 0.103 0.000 1.259 124 I HN 0.213 nan 8.210 nan 0.000 0.427 125 M N 7.112 126.740 119.600 0.047 0.000 2.180 125 M HA 0.502 4.982 4.480 0.000 0.000 0.350 125 M C -1.322 174.942 176.300 -0.061 0.000 1.125 125 M CA -0.506 54.731 55.300 -0.105 0.000 1.031 125 M CB 1.222 33.724 32.600 -0.163 0.000 1.623 125 M HN 0.381 nan 8.290 nan 0.000 0.451 126 L N 3.237 124.394 121.223 -0.110 0.000 2.323 126 L HA 0.690 5.030 4.340 0.000 0.000 0.265 126 L C -1.106 175.675 176.870 -0.149 0.000 1.012 126 L CA -0.705 54.161 54.840 0.043 0.000 0.820 126 L CB 2.005 44.153 42.059 0.149 0.000 1.334 126 L HN 0.467 nan 8.230 nan 0.000 0.427 127 F N 0.225 120.228 119.950 0.088 0.000 2.598 127 F HA 0.768 5.295 4.527 0.000 0.000 0.327 127 F C -0.088 175.720 175.800 0.014 0.000 1.057 127 F CA -0.764 57.247 58.000 0.018 0.000 0.957 127 F CB 1.939 40.951 39.000 0.020 0.000 1.278 127 F HN 0.288 nan 8.300 nan 0.000 0.484 128 R N 0.357 120.943 120.500 0.142 0.000 2.560 128 R HA 0.509 4.849 4.340 0.000 0.000 0.267 128 R C -1.131 175.148 176.300 -0.035 0.000 1.150 128 R CA -0.578 55.532 56.100 0.015 0.000 0.997 128 R CB 1.521 31.829 30.300 0.014 0.000 1.250 128 R HN 0.904 nan 8.270 nan 0.000 0.433 129 G N 2.044 110.838 108.800 -0.010 0.000 2.448 129 G HA2 0.392 4.352 3.960 0.000 0.000 0.285 129 G HA3 0.392 4.352 3.960 0.000 0.000 0.285 129 G C -0.939 173.923 174.900 -0.064 0.000 1.176 129 G CA -0.164 44.944 45.100 0.014 0.000 0.852 129 G HN 0.596 nan 8.290 nan 0.000 0.530 130 D N -0.024 120.324 120.400 -0.086 0.000 2.756 130 D HA 0.213 4.853 4.640 0.000 0.000 0.226 130 D C -0.900 175.398 176.300 -0.003 0.000 1.186 130 D CA -0.408 53.525 54.000 -0.112 0.000 0.845 130 D CB 2.745 43.305 40.800 -0.400 0.000 1.610 130 D HN 0.315 nan 8.370 nan 0.000 0.465 131 D N 0.797 121.234 120.400 0.062 0.000 2.423 131 D HA 0.182 4.822 4.640 0.000 0.000 0.255 131 D C -1.494 174.894 176.300 0.146 0.000 1.174 131 D CA -1.349 52.708 54.000 0.096 0.000 1.008 131 D CB 1.167 42.026 40.800 0.098 0.000 1.101 131 D HN -0.028 nan 8.370 nan 0.000 0.516 132 P HA -0.162 nan 4.420 nan 0.000 0.216 132 P C 1.109 178.540 177.300 0.218 0.000 1.153 132 P CA 1.706 64.917 63.100 0.185 0.000 0.858 132 P CB 0.057 31.861 31.700 0.174 0.000 0.789 133 A N -1.129 121.805 122.820 0.191 0.000 2.032 133 A HA -0.270 4.050 4.320 0.000 0.000 0.221 133 A C 2.182 179.881 177.584 0.191 0.000 1.165 133 A CA 1.664 53.810 52.037 0.182 0.000 0.645 133 A CB -2.020 17.067 19.000 0.144 0.000 0.807 133 A HN 0.244 nan 8.150 nan 0.000 0.453 134 Y N 0.476 120.829 120.300 0.087 0.000 2.241 134 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 134 Y C 1.613 177.543 175.900 0.050 0.000 1.166 134 Y CA 2.041 60.174 58.100 0.054 0.000 1.203 134 Y CB -0.240 38.228 38.460 0.015 0.000 0.977 134 Y HN 0.256 nan 8.280 nan 0.000 0.529 135 L N -0.202 121.009 121.223 -0.021 0.000 2.509 135 L HA 0.310 4.651 4.340 0.000 0.000 0.222 135 L C 0.962 177.999 176.870 0.277 0.000 1.123 135 L CA 0.377 55.205 54.840 -0.020 0.000 0.856 135 L CB -0.461 41.491 42.059 -0.179 0.000 0.985 135 L HN 0.384 nan 8.230 nan 0.000 0.456 136 G N -0.926 108.039 108.800 0.276 0.000 2.334 136 G HA2 -0.104 3.857 3.960 0.000 0.000 0.566 136 G HA3 -0.104 3.857 3.960 0.000 0.000 0.566 136 G C 0.389 175.443 174.900 0.257 0.000 1.413 136 G CA -0.189 45.084 45.100 0.290 0.000 0.993 136 G HN -0.009 nan 8.290 nan 0.000 0.642 137 T N -1.774 112.864 114.554 0.140 0.000 2.881 137 T HA -0.077 4.273 4.350 0.000 0.000 0.270 137 T C 1.802 176.522 174.700 0.032 0.000 1.068 137 T CA 2.061 64.211 62.100 0.083 0.000 1.131 137 T CB -0.112 68.784 68.868 0.047 0.000 0.871 137 T HN 0.930 nan 8.240 nan 0.000 0.479 138 E N 0.529 120.704 120.200 -0.041 0.000 2.482 138 E HA -0.018 4.332 4.350 0.000 0.000 0.196 138 E C 0.961 177.300 176.600 -0.435 0.000 1.047 138 E CA 0.444 56.694 56.400 -0.250 0.000 0.869 138 E CB -0.466 29.006 29.700 -0.381 0.000 0.836 138 E HN 0.656 nan 8.360 nan 0.000 0.520 139 F N 0.792 120.776 119.950 0.056 0.000 2.720 139 F HA 0.205 4.732 4.527 0.000 0.000 0.301 139 F C 2.530 178.375 175.800 0.075 0.000 1.103 139 F CA -0.117 57.928 58.000 0.074 0.000 1.291 139 F CB 0.240 39.301 39.000 0.103 0.000 1.086 139 F HN -0.015 nan 8.300 nan 0.000 0.592 140 Q N 1.467 121.388 119.800 0.201 0.000 2.045 140 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 140 Q C 0.536 176.603 176.000 0.111 0.000 0.991 140 Q CA 2.432 58.323 55.803 0.147 0.000 0.851 140 Q CB -0.222 28.578 28.738 0.104 0.000 0.911 140 Q HN 0.415 nan 8.270 nan 0.000 0.418 141 N N -1.339 117.405 118.700 0.074 0.000 2.275 141 N HA 0.076 4.816 4.740 0.000 0.000 0.236 141 N C -0.148 175.393 175.510 0.052 0.000 1.154 141 N CA 0.520 53.605 53.050 0.058 0.000 0.866 141 N CB 1.092 39.601 38.487 0.037 0.000 1.093 141 N HN 0.316 nan 8.380 nan 0.000 0.515 142 T N -2.952 111.644 114.554 0.071 0.000 2.975 142 T HA 0.122 4.472 4.350 0.000 0.000 0.257 142 T C 1.301 176.082 174.700 0.134 0.000 1.003 142 T CA -0.212 61.929 62.100 0.068 0.000 0.932 142 T CB 0.030 68.900 68.868 0.002 0.000 1.087 142 T HN 0.022 nan 8.240 nan 0.000 0.512 143 L N 0.773 122.108 121.223 0.187 0.000 2.240 143 L HA 0.522 4.862 4.340 0.000 0.000 0.211 143 L C 0.273 177.229 176.870 0.145 0.000 1.106 143 L CA 1.117 56.092 54.840 0.224 0.000 0.793 143 L CB -0.241 41.963 42.059 0.243 0.000 0.927 143 L HN 0.316 nan 8.230 nan 0.000 0.446 144 L N 0.908 122.195 121.223 0.106 0.000 2.287 144 L HA 0.312 4.652 4.340 0.000 0.000 0.287 144 L C -0.040 176.865 176.870 0.057 0.000 1.022 144 L CA -0.686 54.198 54.840 0.072 0.000 0.814 144 L CB 0.891 42.986 42.059 0.060 0.000 1.217 144 L HN 0.028 nan 8.230 nan 0.000 0.420 145 N N 0.848 119.577 118.700 0.048 0.000 2.374 145 N HA -0.077 4.664 4.740 0.000 0.000 0.241 145 N C 1.244 176.771 175.510 0.027 0.000 1.262 145 N CA 0.395 53.466 53.050 0.035 0.000 0.880 145 N CB 1.172 39.675 38.487 0.027 0.000 1.105 145 N HN 0.711 nan 8.380 nan 0.000 0.438 146 S N 1.241 116.954 115.700 0.022 0.000 2.399 146 S HA -0.201 4.269 4.470 0.000 0.000 0.231 146 S C 1.073 175.681 174.600 0.013 0.000 1.022 146 S CA 1.188 59.399 58.200 0.018 0.000 0.983 146 S CB -0.343 62.866 63.200 0.015 0.000 0.803 146 S HN 0.734 nan 8.310 nan 0.000 0.480 147 N N 1.579 120.286 118.700 0.011 0.000 2.551 147 N HA 0.202 4.942 4.740 0.000 0.000 0.199 147 N C 1.202 176.715 175.510 0.004 0.000 1.277 147 N CA 0.790 53.843 53.050 0.006 0.000 0.870 147 N CB -0.842 37.648 38.487 0.004 0.000 1.028 147 N HN 0.706 nan 8.380 nan 0.000 0.452 148 G N -1.346 107.459 108.800 0.008 0.000 2.205 148 G HA2 -0.324 3.637 3.960 0.000 0.000 0.261 148 G HA3 -0.324 3.637 3.960 0.000 0.000 0.261 148 G C 0.291 175.193 174.900 0.005 0.000 0.980 148 G CA 0.823 45.927 45.100 0.007 0.000 0.632 148 G HN 0.897 nan 8.290 nan 0.000 0.533 149 T N -1.034 113.521 114.554 0.002 0.000 2.897 149 T HA 0.734 5.084 4.350 0.000 0.000 0.278 149 T C 0.613 175.315 174.700 0.004 0.000 0.981 149 T CA -0.900 61.196 62.100 -0.007 0.000 0.973 149 T CB 1.536 70.394 68.868 -0.017 0.000 1.092 149 T HN 0.417 nan 8.240 nan 0.000 0.543 150 I N 2.785 123.348 120.570 -0.013 0.000 2.529 150 I HA 0.188 4.358 4.170 0.000 0.000 0.284 150 I C 1.006 177.144 176.117 0.034 0.000 1.082 150 I CA -0.486 60.820 61.300 0.009 0.000 1.406 150 I CB 0.146 38.117 38.000 -0.047 0.000 1.405 150 I HN 0.778 nan 8.210 nan 0.000 0.548 151 N N 5.724 124.475 118.700 0.085 0.000 2.475 151 N HA -0.015 4.726 4.740 0.000 0.000 0.267 151 N C 0.902 176.501 175.510 0.147 0.000 1.169 151 N CA -0.061 53.049 53.050 0.100 0.000 0.947 151 N CB 1.079 39.632 38.487 0.109 0.000 1.061 151 N HN 0.443 nan 8.380 nan 0.000 0.466 152 K N 2.215 122.688 120.400 0.121 0.000 2.097 152 K HA -0.064 4.256 4.320 0.000 0.000 0.205 152 K C 1.382 178.106 176.600 0.208 0.000 1.050 152 K CA 1.314 57.700 56.287 0.165 0.000 0.938 152 K CB -0.107 32.456 32.500 0.105 0.000 0.718 152 K HN 0.600 nan 8.250 nan 0.000 0.442 153 T N 1.085 115.727 114.554 0.147 0.000 2.701 153 T HA -0.111 4.239 4.350 0.000 0.000 0.263 153 T C 1.966 176.768 174.700 0.170 0.000 1.040 153 T CA 1.427 63.603 62.100 0.127 0.000 1.147 153 T CB -0.257 68.660 68.868 0.081 0.000 0.865 153 T HN 0.284 nan 8.240 nan 0.000 0.426 154 A N 1.254 124.199 122.820 0.208 0.000 1.940 154 A HA -0.093 4.227 4.320 0.000 0.000 0.219 154 A C 2.035 179.854 177.584 0.391 0.000 1.176 154 A CA 1.654 53.883 52.037 0.320 0.000 0.631 154 A CB -0.984 18.202 19.000 0.310 0.000 0.814 154 A HN 0.516 nan 8.150 nan 0.000 0.446 155 F N 0.905 120.945 119.950 0.149 0.000 2.146 155 F HA -0.096 4.431 4.527 0.000 0.000 0.298 155 F C 2.137 177.983 175.800 0.075 0.000 1.096 155 F CA 1.859 59.909 58.000 0.084 0.000 1.275 155 F CB -0.169 38.863 39.000 0.054 0.000 1.008 155 F HN 0.196 nan 8.300 nan 0.000 0.480 156 E N 1.141 121.274 120.200 -0.111 0.000 2.038 156 E HA -0.214 4.137 4.350 0.000 0.000 0.195 156 E C 2.199 178.702 176.600 -0.161 0.000 1.000 156 E CA 1.382 57.644 56.400 -0.230 0.000 0.803 156 E CB -0.567 29.116 29.700 -0.028 0.000 0.750 156 E HN 0.462 nan 8.360 nan 0.000 0.448 157 K N 0.479 120.884 120.400 0.009 0.000 2.063 157 K HA -0.110 4.210 4.320 0.000 0.000 0.208 157 K C 2.143 178.791 176.600 0.081 0.000 1.048 157 K CA 1.218 57.560 56.287 0.091 0.000 0.928 157 K CB -0.231 32.394 32.500 0.208 0.000 0.713 157 K HN 0.085 nan 8.250 nan 0.000 0.442 158 A N 1.774 124.601 122.820 0.012 0.000 1.855 158 A HA -0.202 4.118 4.320 0.000 0.000 0.215 158 A C 2.132 179.627 177.584 -0.148 0.000 1.191 158 A CA 1.704 53.606 52.037 -0.224 0.000 0.613 158 A CB -0.474 18.260 19.000 -0.443 0.000 0.829 158 A HN 0.254 nan 8.150 nan 0.000 0.442 159 K N -0.436 119.778 120.400 -0.309 0.000 2.071 159 K HA -0.273 4.048 4.320 0.000 0.000 0.217 159 K C 2.124 178.625 176.600 -0.164 0.000 1.054 159 K CA 1.817 57.914 56.287 -0.318 0.000 0.937 159 K CB -0.360 31.780 32.500 -0.599 0.000 0.719 159 K HN 0.428 nan 8.250 nan 0.000 0.454 160 A N 0.965 123.695 122.820 -0.151 0.000 1.898 160 A HA -0.180 4.141 4.320 0.000 0.000 0.216 160 A C 2.013 179.524 177.584 -0.121 0.000 1.181 160 A CA 1.763 53.737 52.037 -0.106 0.000 0.620 160 A CB -0.456 18.495 19.000 -0.082 0.000 0.819 160 A HN 0.400 nan 8.150 nan 0.000 0.442 161 K N -2.296 117.998 120.400 -0.178 0.000 2.147 161 K HA -0.107 4.214 4.320 0.000 0.000 0.205 161 K C 0.928 177.255 176.600 -0.455 0.000 1.049 161 K CA 1.628 57.695 56.287 -0.368 0.000 0.936 161 K CB -0.145 32.032 32.500 -0.539 0.000 0.722 161 K HN 0.426 nan 8.250 nan 0.000 0.446 162 F N -0.301 119.585 119.950 -0.107 0.000 2.747 162 F HA 0.201 4.728 4.527 0.000 0.000 0.305 162 F C 0.134 175.865 175.800 -0.115 0.000 1.065 162 F CA -0.794 57.137 58.000 -0.114 0.000 1.230 162 F CB 0.018 38.940 39.000 -0.129 0.000 1.027 162 F HN -0.129 nan 8.300 nan 0.000 0.607 163 L N 2.217 123.474 121.223 0.055 0.000 2.540 163 L HA 0.044 4.385 4.340 0.000 0.000 0.276 163 L C 0.703 177.560 176.870 -0.022 0.000 1.212 163 L CA 0.231 55.065 54.840 -0.011 0.000 0.893 163 L CB -0.335 41.704 42.059 -0.033 0.000 1.138 163 L HN 0.332 nan 8.230 nan 0.000 0.491 164 N N 1.823 120.475 118.700 -0.079 0.000 2.741 164 N HA -0.203 4.537 4.740 0.000 0.000 0.251 164 N C -0.738 174.823 175.510 0.085 0.000 1.112 164 N CA 0.999 54.040 53.050 -0.015 0.000 0.750 164 N CB -0.688 37.866 38.487 0.112 0.000 1.119 164 N HN 0.606 nan 8.380 nan 0.000 0.561 165 K N 0.526 120.906 120.400 -0.033 0.000 2.166 165 K HA 0.392 4.712 4.320 0.000 0.000 0.245 165 K C -0.066 176.574 176.600 0.066 0.000 0.967 165 K CA -0.710 55.616 56.287 0.066 0.000 0.863 165 K CB 1.383 33.919 32.500 0.061 0.000 1.107 165 K HN -0.112 nan 8.250 nan 0.000 0.436 166 D N 1.010 121.476 120.400 0.110 0.000 2.354 166 D HA 0.289 4.930 4.640 0.000 0.000 0.247 166 D C -0.132 176.105 176.300 -0.105 0.000 1.138 166 D CA -0.107 53.908 54.000 0.025 0.000 0.958 166 D CB 0.890 41.703 40.800 0.021 0.000 1.144 166 D HN 0.302 nan 8.370 nan 0.000 0.458 167 R N 0.680 120.999 120.500 -0.301 0.000 2.548 167 R HA 0.486 4.826 4.340 0.000 0.000 0.280 167 R C -2.011 173.951 176.300 -0.563 0.000 1.061 167 R CA -0.791 55.049 56.100 -0.433 0.000 0.915 167 R CB 0.888 30.823 30.300 -0.608 0.000 1.210 167 R HN 0.322 nan 8.270 nan 0.000 0.442 168 L N 2.857 123.825 121.223 -0.425 0.000 2.296 168 L HA 0.563 4.903 4.340 0.000 0.000 0.286 168 L C -0.982 175.602 176.870 -0.476 0.000 1.023 168 L CA -0.181 54.371 54.840 -0.481 0.000 0.812 168 L CB 1.615 43.373 42.059 -0.501 0.000 1.223 168 L HN 0.729 nan 8.230 nan 0.000 0.421 169 E N 2.963 122.932 120.200 -0.384 0.000 2.171 169 E HA 0.272 4.622 4.350 0.000 0.000 0.271 169 E C -0.716 175.752 176.600 -0.220 0.000 0.916 169 E CA -0.109 56.161 56.400 -0.217 0.000 0.774 169 E CB 0.992 30.703 29.700 0.017 0.000 1.128 169 E HN 0.563 nan 8.360 nan 0.000 0.403 170 Y N 2.022 122.319 120.300 -0.005 0.000 2.436 170 Y HA 0.307 4.857 4.550 0.000 0.000 0.288 170 Y C 1.415 177.288 175.900 -0.045 0.000 1.112 170 Y CA 0.726 58.831 58.100 0.009 0.000 1.220 170 Y CB -0.030 38.457 38.460 0.045 0.000 1.073 170 Y HN 0.599 nan 8.280 nan 0.000 0.552 171 G N -0.905 107.982 108.800 0.145 0.000 2.594 171 G HA2 0.108 4.068 3.960 0.000 0.000 0.243 171 G HA3 0.108 4.068 3.960 0.000 0.000 0.243 171 G C -0.768 174.120 174.900 -0.020 0.000 1.229 171 G CA -0.445 44.705 45.100 0.083 0.000 0.843 171 G HN 0.138 nan 8.290 nan 0.000 0.578 172 Y N -0.873 119.486 120.300 0.099 0.000 2.394 172 Y HA 0.240 4.791 4.550 0.000 0.000 0.351 172 Y C 1.101 177.035 175.900 0.056 0.000 1.272 172 Y CA 0.481 58.590 58.100 0.015 0.000 1.508 172 Y CB 0.529 38.902 38.460 -0.145 0.000 1.369 172 Y HN 0.195 nan 8.280 nan 0.000 0.639 173 I N 0.964 121.633 120.570 0.164 0.000 2.436 173 I HA 0.249 4.419 4.170 0.000 0.000 0.289 173 I C -0.763 175.416 176.117 0.104 0.000 1.010 173 I CA -0.548 60.803 61.300 0.086 0.000 1.098 173 I CB 1.672 39.618 38.000 -0.090 0.000 1.266 173 I HN 0.413 nan 8.210 nan 0.000 0.434 174 S N 3.979 119.753 115.700 0.124 0.000 2.480 174 S HA 0.689 5.159 4.470 0.000 0.000 0.286 174 S C 0.124 174.731 174.600 0.012 0.000 1.180 174 S CA -0.556 57.707 58.200 0.106 0.000 1.075 174 S CB 1.451 64.708 63.200 0.095 0.000 0.996 174 S HN 0.811 nan 8.310 nan 0.000 0.487 175 T N -0.170 114.413 114.554 0.048 0.000 2.696 175 T HA 0.785 5.135 4.350 0.000 0.000 0.291 175 T C -0.741 174.031 174.700 0.121 0.000 1.095 175 T CA -0.791 61.352 62.100 0.072 0.000 1.026 175 T CB 1.461 70.406 68.868 0.128 0.000 1.390 175 T HN 0.366 nan 8.240 nan 0.000 0.513 176 S N -0.183 115.634 115.700 0.195 0.000 2.549 176 S HA 0.494 4.964 4.470 0.000 0.000 0.280 176 S C 0.988 175.778 174.600 0.316 0.000 1.109 176 S CA -0.917 57.424 58.200 0.235 0.000 0.905 176 S CB 1.623 64.955 63.200 0.220 0.000 1.081 176 S HN 0.693 nan 8.310 nan 0.000 0.477 177 L N 0.905 122.298 121.223 0.283 0.000 2.275 177 L HA 0.084 4.424 4.340 0.000 0.000 0.215 177 L C 0.399 177.461 176.870 0.321 0.000 1.119 177 L CA 1.304 56.316 54.840 0.287 0.000 0.790 177 L CB -0.179 41.958 42.059 0.131 0.000 0.919 177 L HN 0.506 nan 8.230 nan 0.000 0.443 178 M N -2.247 117.438 119.600 0.142 0.000 2.716 178 M HA 0.199 4.679 4.480 0.000 0.000 0.278 178 M C -0.560 175.480 176.300 -0.433 0.000 1.281 178 M CA -0.700 54.472 55.300 -0.213 0.000 0.814 178 M CB 1.591 34.119 32.600 -0.120 0.000 1.719 178 M HN -0.314 nan 8.290 nan 0.000 0.457 179 N N 1.826 120.041 118.700 -0.809 0.000 3.103 179 N HA 0.236 4.976 4.740 0.000 0.000 0.305 179 N C -0.842 174.568 175.510 -0.166 0.000 1.232 179 N CA -0.253 52.498 53.050 -0.498 0.000 1.190 179 N CB -0.504 37.654 38.487 -0.549 0.000 1.461 179 N HN 0.493 nan 8.380 nan 0.000 0.538 180 V N -0.030 119.861 119.914 -0.039 0.000 3.139 180 V HA 0.029 4.149 4.120 0.000 0.000 0.307 180 V C 1.633 177.712 176.094 -0.025 0.000 1.095 180 V CA 0.230 62.530 62.300 -0.001 0.000 1.160 180 V CB 0.408 32.281 31.823 0.084 0.000 1.003 180 V HN 0.513 nan 8.190 nan 0.000 0.489 181 S N 0.127 115.785 115.700 -0.070 0.000 2.442 181 S HA -0.215 4.256 4.470 0.000 0.000 0.236 181 S C 1.624 176.108 174.600 -0.193 0.000 1.007 181 S CA 1.350 59.487 58.200 -0.105 0.000 0.965 181 S CB -0.554 62.587 63.200 -0.098 0.000 0.773 181 S HN 0.860 nan 8.310 nan 0.000 0.504 182 Q N 0.356 119.960 119.800 -0.326 0.000 2.226 182 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 182 Q C 0.860 176.304 176.000 -0.927 0.000 0.975 182 Q CA 1.668 57.032 55.803 -0.733 0.000 0.866 182 Q CB -0.301 27.729 28.738 -1.181 0.000 0.915 182 Q HN 0.840 nan 8.270 nan 0.000 0.440 183 F N -3.231 116.707 119.950 -0.020 0.000 2.831 183 F HA 0.409 4.936 4.527 0.000 0.000 0.334 183 F C 1.594 177.382 175.800 -0.020 0.000 1.071 183 F CA 0.123 58.115 58.000 -0.013 0.000 1.172 183 F CB -0.190 38.812 39.000 0.005 0.000 1.054 183 F HN -0.066 nan 8.300 nan 0.000 0.572 184 A N 0.691 123.565 122.820 0.090 0.000 2.131 184 A HA -0.020 4.300 4.320 0.000 0.000 0.220 184 A C 2.356 179.949 177.584 0.015 0.000 1.158 184 A CA 1.772 53.832 52.037 0.037 0.000 0.665 184 A CB -1.305 17.685 19.000 -0.017 0.000 0.795 184 A HN 0.400 nan 8.150 nan 0.000 0.460 185 G N -0.860 107.942 108.800 0.003 0.000 2.777 185 G HA2 0.070 4.030 3.960 0.000 0.000 0.211 185 G HA3 0.070 4.030 3.960 0.000 0.000 0.211 185 G C 0.870 175.778 174.900 0.013 0.000 1.149 185 G CA -0.457 44.639 45.100 -0.006 0.000 0.785 185 G HN 0.472 nan 8.290 nan 0.000 0.536 186 R N 0.480 121.004 120.500 0.040 0.000 2.679 186 R HA 0.138 4.479 4.340 0.000 0.000 0.269 186 R C -1.570 174.745 176.300 0.025 0.000 1.076 186 R CA -1.326 54.800 56.100 0.044 0.000 1.160 186 R CB 0.435 30.777 30.300 0.070 0.000 1.054 186 R HN 0.003 nan 8.270 nan 0.000 0.507 187 P HA -0.002 nan 4.420 nan 0.000 0.230 187 P C 0.154 177.458 177.300 0.007 0.000 1.158 187 P CA 1.188 64.299 63.100 0.020 0.000 0.769 187 P CB 0.338 32.062 31.700 0.039 0.000 0.807 188 I N 0.965 121.530 120.570 -0.009 0.000 2.448 188 I HA 0.242 4.413 4.170 0.000 0.000 0.281 188 I C -0.107 175.958 176.117 -0.087 0.000 1.027 188 I CA -0.910 60.362 61.300 -0.047 0.000 1.111 188 I CB 1.702 39.667 38.000 -0.058 0.000 1.236 188 I HN -0.288 nan 8.210 nan 0.000 0.452 189 I N 4.777 125.304 120.570 -0.072 0.000 2.437 189 I HA 0.446 4.616 4.170 0.000 0.000 0.298 189 I C 0.243 176.263 176.117 -0.160 0.000 0.984 189 I CA -0.312 60.947 61.300 -0.069 0.000 1.214 189 I CB 1.590 39.595 38.000 0.008 0.000 1.365 189 I HN 0.435 nan 8.210 nan 0.000 0.469 190 T N 5.825 120.230 114.554 -0.248 0.000 2.848 190 T HA 0.389 4.739 4.350 0.000 0.000 0.285 190 T C -0.165 174.208 174.700 -0.545 0.000 0.995 190 T CA -0.913 60.894 62.100 -0.488 0.000 0.970 190 T CB 1.672 70.058 68.868 -0.804 0.000 0.976 190 T HN 0.362 nan 8.240 nan 0.000 0.441 191 K N 2.815 122.856 120.400 -0.599 0.000 2.263 191 K HA 0.428 4.749 4.320 0.000 0.000 0.272 191 K C -1.042 175.124 176.600 -0.723 0.000 1.033 191 K CA -0.540 55.328 56.287 -0.699 0.000 0.884 191 K CB 0.864 33.025 32.500 -0.565 0.000 1.107 191 K HN 0.385 nan 8.250 nan 0.000 0.460 192 F N 2.405 122.093 119.950 -0.437 0.000 2.411 192 F HA 0.237 4.764 4.527 0.000 0.000 0.350 192 F C 0.601 176.165 175.800 -0.394 0.000 1.114 192 F CA -0.632 57.142 58.000 -0.377 0.000 1.135 192 F CB 1.047 39.856 39.000 -0.320 0.000 1.120 192 F HN 0.173 nan 8.300 nan 0.000 0.495 193 K N 3.202 123.441 120.400 -0.269 0.000 2.234 193 K HA 0.577 4.898 4.320 0.000 0.000 0.277 193 K C -1.140 175.302 176.600 -0.262 0.000 1.038 193 K CA -0.578 55.326 56.287 -0.639 0.000 0.888 193 K CB 1.608 33.312 32.500 -1.326 0.000 1.091 193 K HN 0.316 nan 8.250 nan 0.000 0.467 194 V N 2.673 122.588 119.914 0.002 0.000 2.407 194 V HA 0.323 4.443 4.120 0.000 0.000 0.291 194 V C 0.020 176.306 176.094 0.319 0.000 1.018 194 V CA -1.106 61.288 62.300 0.155 0.000 0.842 194 V CB 1.379 33.263 31.823 0.103 0.000 0.996 194 V HN 0.912 nan 8.190 nan 0.000 0.426 195 A N 4.389 127.371 122.820 0.271 0.000 2.477 195 A HA 0.352 4.672 4.320 0.000 0.000 0.246 195 A C 0.515 178.176 177.584 0.129 0.000 1.078 195 A CA -0.093 52.062 52.037 0.196 0.000 0.770 195 A CB -0.038 19.044 19.000 0.137 0.000 1.011 195 A HN 0.984 nan 8.150 nan 0.000 0.494 196 K N 1.783 122.234 120.400 0.085 0.000 2.510 196 K HA 0.091 4.411 4.320 0.000 0.000 0.272 196 K C 1.271 177.922 176.600 0.084 0.000 1.025 196 K CA 1.628 57.966 56.287 0.084 0.000 1.134 196 K CB -0.372 32.153 32.500 0.042 0.000 0.827 196 K HN 1.905 nan 8.250 nan 0.000 0.485 197 G N 2.098 110.959 108.800 0.101 0.000 2.241 197 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 197 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 197 G C 0.138 175.087 174.900 0.082 0.000 0.998 197 G CA 0.219 45.370 45.100 0.085 0.000 0.621 197 G HN 0.737 nan 8.290 nan 0.000 0.519 198 S N 0.692 116.444 115.700 0.086 0.000 2.572 198 S HA 0.338 4.808 4.470 0.000 0.000 0.267 198 S C 0.609 175.255 174.600 0.076 0.000 1.361 198 S CA 0.240 58.480 58.200 0.066 0.000 1.009 198 S CB 0.716 63.953 63.200 0.063 0.000 0.888 198 S HN 0.496 nan 8.310 nan 0.000 0.553 199 K N 1.465 121.881 120.400 0.026 0.000 2.339 199 K HA 0.521 4.841 4.320 0.000 0.000 0.286 199 K C -0.457 176.169 176.600 0.043 0.000 1.050 199 K CA 0.003 56.313 56.287 0.038 0.000 0.956 199 K CB 0.710 33.136 32.500 -0.124 0.000 0.990 199 K HN 0.658 nan 8.250 nan 0.000 0.475 200 A N 2.184 125.144 122.820 0.234 0.000 2.528 200 A HA 0.500 4.820 4.320 0.000 0.000 0.306 200 A C -0.755 177.025 177.584 0.326 0.000 1.042 200 A CA -0.632 51.572 52.037 0.278 0.000 0.950 200 A CB 0.932 20.064 19.000 0.219 0.000 1.374 200 A HN 0.722 nan 8.150 nan 0.000 0.387 201 G N 0.256 109.258 108.800 0.336 0.000 2.482 201 G HA2 0.555 4.515 3.960 0.000 0.000 0.317 201 G HA3 0.555 4.515 3.960 0.000 0.000 0.317 201 G C -1.228 173.887 174.900 0.358 0.000 1.241 201 G CA -0.621 44.616 45.100 0.229 0.000 0.967 201 G HN 1.111 nan 8.290 nan 0.000 0.482 202 Y N 3.520 124.050 120.300 0.383 0.000 2.535 202 Y HA 0.380 4.930 4.550 0.000 0.000 0.349 202 Y C 1.266 177.340 175.900 0.290 0.000 0.992 202 Y CA -1.192 57.092 58.100 0.308 0.000 1.248 202 Y CB 0.630 39.248 38.460 0.263 0.000 1.124 202 Y HN 0.473 nan 8.280 nan 0.000 0.520 203 I N 1.326 121.839 120.570 -0.096 0.000 3.904 203 I HA 0.128 4.299 4.170 0.000 0.000 0.333 203 I C 1.375 177.290 176.117 -0.336 0.000 1.361 203 I CA 0.089 61.313 61.300 -0.127 0.000 1.116 203 I CB 0.110 38.090 38.000 -0.033 0.000 1.028 203 I HN 0.495 nan 8.210 nan 0.000 0.398 204 D N 3.328 123.313 120.400 -0.691 0.000 2.106 204 D HA -0.157 4.483 4.640 0.000 0.000 0.191 204 D C -0.386 175.669 176.300 -0.409 0.000 0.997 204 D CA 2.177 55.828 54.000 -0.582 0.000 0.834 204 D CB -0.828 39.471 40.800 -0.834 0.000 0.956 204 D HN 0.283 nan 8.370 nan 0.000 0.448 205 P HA -0.118 nan 4.420 nan 0.000 0.215 205 P C 1.003 178.113 177.300 -0.316 0.000 1.163 205 P CA 1.211 64.039 63.100 -0.452 0.000 0.894 205 P CB -0.330 30.824 31.700 -0.910 0.000 0.791 206 I N -3.409 116.982 120.570 -0.298 0.000 2.781 206 I HA 0.368 4.538 4.170 0.000 0.000 0.303 206 I C 0.144 176.191 176.117 -0.117 0.000 1.161 206 I CA -0.517 60.699 61.300 -0.141 0.000 1.341 206 I CB -0.369 37.606 38.000 -0.041 0.000 1.585 206 I HN -0.148 nan 8.210 nan 0.000 0.567 207 S N 2.132 117.751 115.700 -0.135 0.000 2.599 207 S HA 0.787 5.257 4.470 0.000 0.000 0.287 207 S C 0.930 175.438 174.600 -0.153 0.000 1.105 207 S CA -0.064 58.069 58.200 -0.111 0.000 0.899 207 S CB 2.123 65.270 63.200 -0.089 0.000 1.100 207 S HN 0.410 nan 8.310 nan 0.000 0.482 208 A N 1.722 124.420 122.820 -0.204 0.000 1.858 208 A HA 0.243 4.563 4.320 0.000 0.000 0.216 208 A C 0.404 177.626 177.584 -0.602 0.000 1.190 208 A CA 0.876 52.648 52.037 -0.442 0.000 0.617 208 A CB -0.771 17.896 19.000 -0.555 0.000 0.827 208 A HN 0.763 nan 8.150 nan 0.000 0.443 209 F N -0.429 119.505 119.950 -0.026 0.000 2.375 209 F HA 0.624 5.151 4.527 0.000 0.000 0.361 209 F C 0.620 176.404 175.800 -0.026 0.000 1.117 209 F CA -0.453 57.533 58.000 -0.023 0.000 1.037 209 F CB 1.272 40.263 39.000 -0.015 0.000 1.192 209 F HN 0.291 nan 8.300 nan 0.000 0.452 210 A N 1.955 124.837 122.820 0.103 0.000 2.274 210 A HA 0.686 5.007 4.320 0.000 0.000 0.297 210 A C 1.192 178.807 177.584 0.052 0.000 1.191 210 A CA -0.087 51.968 52.037 0.030 0.000 0.889 210 A CB -0.196 18.789 19.000 -0.025 0.000 1.294 210 A HN 1.408 nan 8.150 nan 0.000 0.506 211 G N -1.433 107.387 108.800 0.033 0.000 2.179 211 G HA2 -0.243 3.718 3.960 0.000 0.000 0.257 211 G HA3 -0.243 3.718 3.960 0.000 0.000 0.257 211 G C 0.263 175.197 174.900 0.057 0.000 1.010 211 G CA 0.882 46.011 45.100 0.047 0.000 0.736 211 G HN 0.738 nan 8.290 nan 0.000 0.513 212 Q N -0.959 118.884 119.800 0.072 0.000 2.155 212 Q HA 0.525 4.866 4.340 0.000 0.000 0.220 212 Q C 1.415 177.496 176.000 0.136 0.000 0.819 212 Q CA -0.401 55.464 55.803 0.103 0.000 1.032 212 Q CB 0.386 29.210 28.738 0.143 0.000 1.151 212 Q HN 0.639 nan 8.270 nan 0.000 0.487 213 L N 0.927 122.234 121.223 0.140 0.000 3.737 213 L HA -0.255 4.085 4.340 0.000 0.000 0.418 213 L C -0.053 176.948 176.870 0.218 0.000 1.216 213 L CA -0.111 54.872 54.840 0.239 0.000 0.915 213 L CB -1.549 40.626 42.059 0.194 0.000 1.834 213 L HN 0.378 nan 8.230 nan 0.000 0.943 214 N N 1.544 120.280 118.700 0.059 0.000 2.440 214 N HA 0.248 4.988 4.740 0.000 0.000 0.265 214 N C -0.051 175.493 175.510 0.057 0.000 1.239 214 N CA 0.654 53.729 53.050 0.040 0.000 0.909 214 N CB 0.489 38.961 38.487 -0.024 0.000 1.066 214 N HN 0.155 nan 8.380 nan 0.000 0.474 215 M N 2.687 122.386 119.600 0.164 0.000 2.598 215 M HA 0.415 4.895 4.480 0.000 0.000 0.317 215 M C -0.740 175.667 176.300 0.179 0.000 1.179 215 M CA -0.992 54.442 55.300 0.223 0.000 0.936 215 M CB 1.613 34.388 32.600 0.292 0.000 1.713 215 M HN 0.294 nan 8.290 nan 0.000 0.460 216 L N 2.937 124.283 121.223 0.205 0.000 2.385 216 L HA 0.668 5.008 4.340 0.000 0.000 0.273 216 L C -1.500 175.535 176.870 0.274 0.000 0.990 216 L CA -0.287 54.681 54.840 0.214 0.000 0.821 216 L CB 1.623 43.783 42.059 0.167 0.000 1.279 216 L HN 0.637 nan 8.230 nan 0.000 0.412 217 L N 5.704 126.996 121.223 0.115 0.000 2.344 217 L HA 0.697 5.037 4.340 0.000 0.000 0.272 217 L C -2.117 174.636 176.870 -0.194 0.000 1.035 217 L CA -1.905 52.881 54.840 -0.090 0.000 0.807 217 L CB 1.317 43.274 42.059 -0.169 0.000 1.237 217 L HN 0.476 nan 8.230 nan 0.000 0.442 218 P HA 0.116 nan 4.420 nan 0.000 0.274 218 P C -0.967 176.215 177.300 -0.196 0.000 1.237 218 P CA -0.595 62.196 63.100 -0.514 0.000 0.793 218 P CB 0.600 31.845 31.700 -0.758 0.000 0.977 219 R N 0.939 121.275 120.500 -0.273 0.000 2.801 219 R HA 0.011 4.352 4.340 0.000 0.000 0.273 219 R C 0.095 176.334 176.300 -0.102 0.000 1.080 219 R CA -0.174 55.687 56.100 -0.399 0.000 1.197 219 R CB -0.731 29.072 30.300 -0.830 0.000 1.109 219 R HN 0.606 nan 8.270 nan 0.000 0.535 220 H N -1.159 117.824 119.070 -0.146 0.000 2.713 220 H HA -0.159 4.398 4.556 0.000 0.000 0.311 220 H C -1.239 174.015 175.328 -0.123 0.000 1.175 220 H CA 0.953 56.939 56.048 -0.104 0.000 1.143 220 H CB -1.190 28.551 29.762 -0.036 0.000 1.434 220 H HN 0.625 nan 8.280 nan 0.000 0.418 221 S N 0.003 115.591 115.700 -0.188 0.000 2.646 221 S HA 0.595 5.066 4.470 0.000 0.000 0.276 221 S C 0.314 174.795 174.600 -0.198 0.000 1.222 221 S CA -0.060 58.041 58.200 -0.165 0.000 1.014 221 S CB 1.855 64.980 63.200 -0.126 0.000 0.991 221 S HN 0.421 nan 8.310 nan 0.000 0.533 222 T N 2.370 116.842 114.554 -0.136 0.000 2.876 222 T HA 0.659 5.009 4.350 0.000 0.000 0.289 222 T C -1.432 173.288 174.700 0.033 0.000 1.014 222 T CA -0.479 61.528 62.100 -0.156 0.000 0.986 222 T CB 0.830 69.592 68.868 -0.178 0.000 1.021 222 T HN 0.589 nan 8.240 nan 0.000 0.458 223 Y N -0.168 120.121 120.300 -0.018 0.000 2.597 223 Y HA 0.755 5.306 4.550 0.000 0.000 0.340 223 Y C -0.991 174.967 175.900 0.097 0.000 1.097 223 Y CA -1.474 56.661 58.100 0.059 0.000 1.037 223 Y CB 1.052 39.588 38.460 0.127 0.000 1.305 223 Y HN 0.721 nan 8.280 nan 0.000 0.463 224 H N 2.410 121.613 119.070 0.221 0.000 2.481 224 H HA 0.593 5.149 4.556 0.000 0.000 0.333 224 H C -1.242 174.179 175.328 0.154 0.000 1.066 224 H CA -1.028 55.091 56.048 0.118 0.000 1.209 224 H CB 1.059 30.860 29.762 0.065 0.000 1.445 224 H HN 0.794 nan 8.280 nan 0.000 0.488 225 I N 6.032 126.344 120.570 -0.430 0.000 2.308 225 I HA 0.037 4.207 4.170 0.000 0.000 0.293 225 I C 0.214 176.087 176.117 -0.407 0.000 1.078 225 I CA -0.250 60.886 61.300 -0.275 0.000 1.292 225 I CB 0.935 38.863 38.000 -0.121 0.000 1.423 225 I HN 0.740 nan 8.210 nan 0.000 0.493 226 D N 4.087 124.373 120.400 -0.190 0.000 2.178 226 D HA -0.040 4.600 4.640 0.000 0.000 0.217 226 D C 0.356 176.627 176.300 -0.049 0.000 0.992 226 D CA 1.259 55.219 54.000 -0.067 0.000 0.895 226 D CB 0.111 40.912 40.800 0.003 0.000 1.031 226 D HN 0.515 nan 8.370 nan 0.000 0.453 227 D N -0.971 119.400 120.400 -0.049 0.000 2.252 227 D HA 0.420 5.060 4.640 0.000 0.000 0.245 227 D C -0.987 175.305 176.300 -0.014 0.000 1.009 227 D CA -0.421 53.567 54.000 -0.021 0.000 0.870 227 D CB 1.535 42.329 40.800 -0.011 0.000 1.251 227 D HN -0.188 nan 8.370 nan 0.000 0.460 228 M N 3.575 123.196 119.600 0.034 0.000 2.035 228 M HA 0.325 4.805 4.480 0.000 0.000 0.286 228 M C -0.641 175.813 176.300 0.256 0.000 0.907 228 M CA -0.688 54.675 55.300 0.105 0.000 0.935 228 M CB 1.581 34.228 32.600 0.079 0.000 1.557 228 M HN 0.363 nan 8.290 nan 0.000 0.426 229 R N 2.625 123.240 120.500 0.191 0.000 2.919 229 R HA 0.845 5.185 4.340 0.000 0.000 0.260 229 R C -1.429 174.842 176.300 -0.048 0.000 1.067 229 R CA -0.940 55.256 56.100 0.159 0.000 1.003 229 R CB 1.574 31.914 30.300 0.066 0.000 1.192 229 R HN 0.552 nan 8.270 nan 0.000 0.488 230 L N 2.072 123.147 121.223 -0.247 0.000 2.371 230 L HA 0.231 4.572 4.340 0.000 0.000 0.272 230 L C 0.836 177.613 176.870 -0.155 0.000 1.124 230 L CA -0.671 53.970 54.840 -0.332 0.000 0.816 230 L CB 1.574 43.374 42.059 -0.431 0.000 1.129 230 L HN 0.938 nan 8.230 nan 0.000 0.448 231 S N 0.594 116.220 115.700 -0.123 0.000 2.617 231 S HA 0.011 4.481 4.470 0.000 0.000 0.255 231 S C 1.312 175.873 174.600 -0.065 0.000 1.318 231 S CA -0.139 58.017 58.200 -0.073 0.000 0.978 231 S CB 0.928 64.094 63.200 -0.056 0.000 0.961 231 S HN 0.759 nan 8.310 nan 0.000 0.582 232 S N 0.692 116.366 115.700 -0.043 0.000 2.359 232 S HA -0.217 4.253 4.470 0.000 0.000 0.224 232 S C 0.993 175.570 174.600 -0.039 0.000 1.035 232 S CA 1.313 59.492 58.200 -0.036 0.000 1.018 232 S CB -1.306 61.880 63.200 -0.025 0.000 0.876 232 S HN 0.954 nan 8.310 nan 0.000 0.448 233 D N 0.233 120.610 120.400 -0.039 0.000 2.370 233 D HA 0.402 5.042 4.640 0.000 0.000 0.230 233 D C 1.265 177.537 176.300 -0.046 0.000 1.143 233 D CA 0.335 54.313 54.000 -0.036 0.000 0.834 233 D CB -0.544 40.238 40.800 -0.029 0.000 0.944 233 D HN 0.524 nan 8.370 nan 0.000 0.504 234 G N 0.692 109.453 108.800 -0.065 0.000 2.205 234 G HA2 -0.449 3.511 3.960 0.000 0.000 0.269 234 G HA3 -0.449 3.511 3.960 0.000 0.000 0.269 234 G C 1.069 175.921 174.900 -0.079 0.000 0.977 234 G CA 0.753 45.802 45.100 -0.085 0.000 0.652 234 G HN 0.482 nan 8.290 nan 0.000 0.539 235 K N -0.345 120.020 120.400 -0.058 0.000 2.374 235 K HA 0.209 4.529 4.320 0.000 0.000 0.196 235 K C 1.116 177.692 176.600 -0.040 0.000 1.023 235 K CA 0.344 56.606 56.287 -0.041 0.000 1.103 235 K CB 0.219 32.703 32.500 -0.027 0.000 0.848 235 K HN 0.548 nan 8.250 nan 0.000 0.528 236 Q N -0.028 119.735 119.800 -0.061 0.000 2.544 236 Q HA 0.481 4.821 4.340 0.000 0.000 0.291 236 Q C -0.950 175.003 176.000 -0.078 0.000 1.068 236 Q CA -0.862 54.910 55.803 -0.051 0.000 0.785 236 Q CB 2.583 31.299 28.738 -0.037 0.000 1.481 236 Q HN 0.010 nan 8.270 nan 0.000 0.430 237 I N 1.877 122.421 120.570 -0.042 0.000 2.418 237 I HA 0.349 4.519 4.170 0.000 0.000 0.287 237 I C -0.870 175.232 176.117 -0.024 0.000 1.008 237 I CA -0.901 60.385 61.300 -0.024 0.000 1.104 237 I CB 1.550 39.586 38.000 0.060 0.000 1.264 237 I HN 0.358 nan 8.210 nan 0.000 0.438 238 I N 7.281 127.836 120.570 -0.025 0.000 2.312 238 I HA 0.434 4.604 4.170 0.000 0.000 0.290 238 I C 0.088 176.175 176.117 -0.049 0.000 1.008 238 I CA -0.393 60.882 61.300 -0.042 0.000 1.226 238 I CB 1.110 39.092 38.000 -0.030 0.000 1.371 238 I HN 0.400 nan 8.210 nan 0.000 0.468 239 I N 5.411 125.914 120.570 -0.112 0.000 2.460 239 I HA 0.397 4.568 4.170 0.000 0.000 0.298 239 I C 0.118 176.101 176.117 -0.223 0.000 0.989 239 I CA -0.297 60.919 61.300 -0.141 0.000 1.173 239 I CB 2.097 39.995 38.000 -0.170 0.000 1.338 239 I HN 0.452 nan 8.210 nan 0.000 0.456 240 T N 4.624 119.062 114.554 -0.195 0.000 2.812 240 T HA 0.765 5.115 4.350 0.000 0.000 0.282 240 T C -0.656 173.910 174.700 -0.223 0.000 0.990 240 T CA -0.605 61.352 62.100 -0.238 0.000 0.960 240 T CB 1.657 70.431 68.868 -0.156 0.000 0.948 240 T HN 0.694 nan 8.240 nan 0.000 0.438 241 A N 2.336 124.979 122.820 -0.293 0.000 2.475 241 A HA 0.805 5.125 4.320 0.000 0.000 0.301 241 A C -0.292 177.264 177.584 -0.047 0.000 1.059 241 A CA -0.867 51.090 52.037 -0.134 0.000 0.710 241 A CB 1.440 20.366 19.000 -0.122 0.000 1.288 241 A HN 0.633 nan 8.150 nan 0.000 0.408 242 T N 3.330 117.929 114.554 0.075 0.000 2.749 242 T HA 0.340 4.690 4.350 0.000 0.000 0.287 242 T C 0.165 174.964 174.700 0.165 0.000 0.970 242 T CA -0.371 61.772 62.100 0.072 0.000 0.980 242 T CB 0.494 69.415 68.868 0.088 0.000 0.924 242 T HN 0.554 nan 8.240 nan 0.000 0.456 243 M N 4.736 124.403 119.600 0.111 0.000 2.427 243 M HA 0.121 4.601 4.480 0.000 0.000 0.345 243 M C 0.927 177.276 176.300 0.082 0.000 1.653 243 M CA -0.190 55.159 55.300 0.082 0.000 1.138 243 M CB 0.185 32.781 32.600 -0.008 0.000 1.995 243 M HN 0.579 nan 8.290 nan 0.000 0.459 244 M N 2.006 121.660 119.600 0.090 0.000 2.628 244 M HA 0.178 4.658 4.480 0.000 0.000 0.232 244 M C 1.052 177.365 176.300 0.021 0.000 1.128 244 M CA 0.183 55.516 55.300 0.054 0.000 1.040 244 M CB -1.373 31.253 32.600 0.044 0.000 1.608 244 M HN 0.809 nan 8.290 nan 0.000 0.507 245 G N 0.774 109.578 108.800 0.007 0.000 2.846 245 G HA2 0.091 4.051 3.960 0.000 0.000 0.660 245 G HA3 0.091 4.051 3.960 0.000 0.000 0.660 245 G C -0.109 174.773 174.900 -0.030 0.000 1.464 245 G CA 0.172 45.263 45.100 -0.015 0.000 0.891 245 G HN 0.976 nan 8.290 nan 0.000 0.552 246 T N 0.000 114.536 114.554 -0.031 0.000 3.816 246 T HA 0.000 4.350 4.350 0.000 0.000 0.228 246 T CA 0.000 62.101 62.100 0.002 0.000 1.349 246 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658