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 3bjq_1_I DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRXXXXXT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE RVXXXXXXSI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATXXXXSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPAA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.017 176.000 0.028 0.000 1.003 8 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 8 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 9 A N 0.862 123.701 122.820 0.031 0.000 2.296 9 A HA 0.727 5.047 4.320 -0.000 0.000 0.264 9 A C -0.231 177.375 177.584 0.037 0.000 1.097 9 A CA -0.248 51.814 52.037 0.041 0.000 0.811 9 A CB 0.405 19.429 19.000 0.040 0.000 1.072 9 A HN 0.433 nan 8.150 nan 0.000 0.495 10 R N -0.328 120.198 120.500 0.044 0.000 2.720 10 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 10 R C -1.156 175.170 176.300 0.044 0.000 0.991 10 R CA -0.968 55.157 56.100 0.043 0.000 1.010 10 R CB 0.663 30.991 30.300 0.047 0.000 1.141 10 R HN 0.336 nan 8.270 nan 0.000 0.494 11 V N 2.402 122.344 119.914 0.047 0.000 2.372 11 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 11 V C 0.371 176.499 176.094 0.057 0.000 1.055 11 V CA -0.582 61.747 62.300 0.049 0.000 0.930 11 V CB 1.068 32.920 31.823 0.048 0.000 1.031 11 V HN 0.354 nan 8.190 nan 0.000 0.479 12 V N 4.234 124.179 119.914 0.051 0.000 2.546 12 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 12 V C 0.305 176.433 176.094 0.057 0.000 1.050 12 V CA -0.425 61.907 62.300 0.053 0.000 0.981 12 V CB 1.780 33.628 31.823 0.042 0.000 0.990 12 V HN 0.868 nan 8.190 nan 0.000 0.474 13 D N 7.002 127.445 120.400 0.071 0.000 2.380 13 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 13 D C -1.520 174.813 176.300 0.055 0.000 1.154 13 D CA -2.029 52.015 54.000 0.072 0.000 0.859 13 D CB 2.076 42.944 40.800 0.113 0.000 1.045 13 D HN 0.219 nan 8.370 nan 0.000 0.495 14 P HA -0.081 nan 4.420 nan 0.000 0.219 14 P C 1.613 178.937 177.300 0.041 0.000 1.150 14 P CA 0.465 63.589 63.100 0.039 0.000 0.814 14 P CB 0.607 32.328 31.700 0.033 0.000 0.787 15 I N -0.650 119.942 120.570 0.037 0.000 2.252 15 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 15 I C 2.603 178.749 176.117 0.049 0.000 1.102 15 I CA 1.333 62.655 61.300 0.036 0.000 1.385 15 I CB -1.052 36.960 38.000 0.020 0.000 1.064 15 I HN -0.186 nan 8.210 nan 0.000 0.414 16 L N -0.817 120.425 121.223 0.033 0.000 2.240 16 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 16 L C 2.458 179.369 176.870 0.069 0.000 1.106 16 L CA 0.704 55.558 54.840 0.023 0.000 0.793 16 L CB -0.419 41.617 42.059 -0.039 0.000 0.927 16 L HN 0.173 nan 8.230 nan 0.000 0.446 17 S N -0.724 115.008 115.700 0.054 0.000 2.368 17 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 17 S C 2.000 176.634 174.600 0.056 0.000 1.029 17 S CA 1.732 59.959 58.200 0.045 0.000 0.988 17 S CB -0.158 63.062 63.200 0.034 0.000 0.838 17 S HN 0.409 nan 8.310 nan 0.000 0.462 18 T N 0.482 115.074 114.554 0.063 0.000 2.788 18 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 18 T C 1.674 176.418 174.700 0.074 0.000 1.044 18 T CA 1.764 63.899 62.100 0.059 0.000 1.139 18 T CB -0.408 68.492 68.868 0.054 0.000 0.867 18 T HN 0.619 nan 8.240 nan 0.000 0.454 19 H N 1.240 120.317 119.070 0.012 0.000 2.353 19 H HA 0.095 4.650 4.556 -0.000 0.000 0.300 19 H C 2.247 177.599 175.328 0.041 0.000 1.090 19 H CA 1.566 57.626 56.048 0.021 0.000 1.327 19 H CB -0.399 29.363 29.762 0.000 0.000 1.383 19 H HN 0.293 nan 8.280 nan 0.000 0.508 20 A N 1.137 124.011 122.820 0.089 0.000 1.908 20 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 20 A C 2.365 179.952 177.584 0.006 0.000 1.181 20 A CA 1.676 53.726 52.037 0.021 0.000 0.627 20 A CB -0.454 18.553 19.000 0.012 0.000 0.818 20 A HN 0.532 nan 8.150 nan 0.000 0.445 21 R N -0.964 119.543 120.500 0.012 0.000 2.189 21 R HA -0.072 4.267 4.340 -0.000 0.000 0.223 21 R C 1.922 178.228 176.300 0.010 0.000 1.092 21 R CA 0.924 57.036 56.100 0.019 0.000 0.989 21 R CB -0.369 29.945 30.300 0.023 0.000 0.876 21 R HN 0.503 nan 8.270 nan 0.000 0.457 22 G N -0.244 108.538 108.800 -0.030 0.000 3.042 22 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 22 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 22 G C -0.073 174.788 174.900 -0.064 0.000 1.166 22 G CA -0.439 44.629 45.100 -0.054 0.000 0.767 22 G HN 0.202 nan 8.290 nan 0.000 0.546 23 Y N 2.311 122.507 120.300 -0.173 0.000 2.442 23 Y HA 0.452 5.001 4.550 -0.000 0.000 0.330 23 Y C 0.121 175.979 175.900 -0.071 0.000 1.129 23 Y CA -0.400 57.613 58.100 -0.145 0.000 1.365 23 Y CB 0.486 38.876 38.460 -0.116 0.000 1.233 23 Y HN -0.084 nan 8.280 nan 0.000 0.529 24 R N 5.016 125.206 120.500 -0.517 0.000 2.628 24 R HA 0.301 4.641 4.340 -0.000 0.000 0.288 24 R C -1.427 174.600 176.300 -0.455 0.000 0.980 24 R CA -0.944 54.960 56.100 -0.327 0.000 0.891 24 R CB 1.966 32.153 30.300 -0.188 0.000 1.188 24 R HN 0.645 nan 8.270 nan 0.000 0.450 25 Q N 1.418 121.088 119.800 -0.217 0.000 2.558 25 Q HA 0.155 4.495 4.340 -0.000 0.000 0.252 25 Q C 0.650 176.627 176.000 -0.038 0.000 1.015 25 Q CA -0.105 55.625 55.803 -0.122 0.000 0.720 25 Q CB 1.866 30.610 28.738 0.010 0.000 1.215 25 Q HN 0.796 nan 8.270 nan 0.000 0.500 26 S N -0.334 115.334 115.700 -0.053 0.000 2.481 26 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 26 S C 1.524 176.123 174.600 -0.003 0.000 0.996 26 S CA 1.449 59.634 58.200 -0.026 0.000 0.942 26 S CB -0.074 63.103 63.200 -0.037 0.000 0.768 26 S HN 0.539 nan 8.310 nan 0.000 0.520 27 T N -0.339 114.220 114.554 0.008 0.000 3.100 27 T HA 0.355 4.705 4.350 -0.000 0.000 0.253 27 T C 0.481 175.218 174.700 0.060 0.000 1.118 27 T CA -0.315 61.800 62.100 0.025 0.000 1.058 27 T CB -0.519 68.364 68.868 0.025 0.000 0.953 27 T HN 0.344 nan 8.240 nan 0.000 0.515 28 L N 2.134 123.407 121.223 0.083 0.000 2.292 28 L HA 0.513 4.852 4.340 -0.000 0.000 0.284 28 L C 1.128 178.074 176.870 0.127 0.000 1.065 28 L CA -0.708 54.222 54.840 0.149 0.000 0.806 28 L CB 1.401 43.569 42.059 0.182 0.000 1.175 28 L HN 0.305 nan 8.230 nan 0.000 0.431 29 I N -1.508 119.146 120.570 0.139 0.000 4.154 29 I HA 0.297 4.466 4.170 -0.000 0.000 0.334 29 I C 1.717 177.895 176.117 0.101 0.000 1.371 29 I CA 0.113 61.426 61.300 0.022 0.000 1.110 29 I CB 0.461 38.331 38.000 -0.217 0.000 1.085 29 I HN 0.597 nan 8.210 nan 0.000 0.398 30 G N 2.273 111.271 108.800 0.331 0.000 2.440 30 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 30 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 30 G C 1.562 176.716 174.900 0.423 0.000 1.154 30 G CA 0.780 46.133 45.100 0.422 0.000 0.767 30 G HN 0.420 nan 8.290 nan 0.000 0.552 31 K N -0.137 120.507 120.400 0.407 0.000 2.442 31 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 31 K C 2.186 178.899 176.600 0.189 0.000 1.042 31 K CA 0.553 57.043 56.287 0.338 0.000 0.958 31 K CB 0.061 32.699 32.500 0.229 0.000 0.766 31 K HN 0.024 nan 8.250 nan 0.000 0.474 32 K N 0.390 120.859 120.400 0.114 0.000 2.228 32 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 32 K C 1.493 178.071 176.600 -0.035 0.000 1.051 32 K CA 0.796 57.096 56.287 0.021 0.000 0.960 32 K CB 0.136 32.618 32.500 -0.029 0.000 0.743 32 K HN 0.004 nan 8.250 nan 0.000 0.458 33 L N -1.600 119.590 121.223 -0.054 0.000 2.357 33 L HA 0.184 4.524 4.340 -0.000 0.000 0.211 33 L C -0.022 176.634 176.870 -0.357 0.000 1.075 33 L CA 0.756 55.417 54.840 -0.298 0.000 0.830 33 L CB 0.157 41.889 42.059 -0.546 0.000 0.996 33 L HN -0.085 nan 8.230 nan 0.000 0.467 34 F N -0.088 119.918 119.950 0.094 0.000 2.622 34 F HA 0.397 4.924 4.527 -0.000 0.000 0.338 34 F C -2.288 173.616 175.800 0.173 0.000 1.334 34 F CA -2.503 55.569 58.000 0.120 0.000 1.179 34 F CB 0.179 39.262 39.000 0.138 0.000 1.471 34 F HN -0.216 nan 8.300 nan 0.000 0.576 35 P HA -0.024 nan 4.420 nan 0.000 0.266 35 P C -0.087 177.412 177.300 0.331 0.000 1.195 35 P CA 0.071 63.322 63.100 0.251 0.000 0.768 35 P CB 0.789 32.608 31.700 0.198 0.000 0.838 36 V N 2.823 122.869 119.914 0.219 0.000 2.479 36 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 36 V C 0.707 176.872 176.094 0.119 0.000 1.031 36 V CA 0.500 62.894 62.300 0.158 0.000 1.038 36 V CB -0.323 31.543 31.823 0.072 0.000 0.981 36 V HN 0.668 nan 8.190 nan 0.000 0.478 37 A N 8.327 131.190 122.820 0.072 0.000 2.414 37 A HA 0.908 5.228 4.320 -0.000 0.000 0.306 37 A C -2.854 174.631 177.584 -0.165 0.000 1.054 37 A CA -1.859 50.128 52.037 -0.084 0.000 0.724 37 A CB 2.046 20.886 19.000 -0.266 0.000 1.267 37 A HN 0.593 nan 8.150 nan 0.000 0.418 38 P HA 0.431 nan 4.420 nan 0.000 0.280 38 P C -0.289 176.858 177.300 -0.255 0.000 1.244 38 P CA -0.010 62.985 63.100 -0.174 0.000 0.784 38 P CB 1.304 32.936 31.700 -0.114 0.000 0.913 39 V N -0.629 119.133 119.914 -0.253 0.000 3.141 39 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 39 V C 0.492 176.490 176.094 -0.160 0.000 1.157 39 V CA -0.341 61.812 62.300 -0.245 0.000 1.041 39 V CB 1.225 32.846 31.823 -0.337 0.000 1.071 39 V HN 0.455 nan 8.190 nan 0.000 0.441 40 A N -0.059 122.705 122.820 -0.093 0.000 2.070 40 A HA 0.391 4.711 4.320 -0.000 0.000 0.202 40 A C 0.971 178.555 177.584 -0.000 0.000 1.277 40 A CA 0.059 52.067 52.037 -0.049 0.000 0.872 40 A CB -0.067 18.924 19.000 -0.016 0.000 0.933 40 A HN 0.883 nan 8.150 nan 0.000 0.475 41 Q N -0.965 118.866 119.800 0.052 0.000 2.243 41 Q HA 0.361 4.701 4.340 -0.000 0.000 0.252 41 Q C -0.439 175.644 176.000 0.138 0.000 0.909 41 Q CA -0.520 55.355 55.803 0.119 0.000 0.922 41 Q CB 0.855 29.657 28.738 0.107 0.000 1.215 41 Q HN 0.529 nan 8.270 nan 0.000 0.427 42 Y N 0.580 120.917 120.300 0.062 0.000 2.509 42 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 42 Y C 1.135 177.011 175.900 -0.040 0.000 1.133 42 Y CA 0.734 58.876 58.100 0.069 0.000 1.283 42 Y CB 0.707 39.182 38.460 0.025 0.000 1.001 42 Y HN 0.627 nan 8.280 nan 0.000 0.555 43 G N -1.340 107.418 108.800 -0.069 0.000 2.620 43 G HA2 0.577 4.537 3.960 -0.000 0.000 0.301 43 G HA3 0.577 4.537 3.960 -0.000 0.000 0.301 43 G C -0.519 174.055 174.900 -0.542 0.000 1.347 43 G CA -0.095 44.770 45.100 -0.391 0.000 0.971 43 G HN 0.295 nan 8.290 nan 0.000 0.488 44 G N -0.037 108.233 108.800 -0.884 0.000 2.356 44 G HA2 0.505 4.464 3.960 -0.000 0.000 0.281 44 G HA3 0.505 4.464 3.960 -0.000 0.000 0.281 44 G C -1.656 173.096 174.900 -0.247 0.000 1.246 44 G CA -0.825 44.022 45.100 -0.422 0.000 0.889 44 G HN 0.640 nan 8.290 nan 0.000 0.486 45 K N -0.092 120.373 120.400 0.109 0.000 2.259 45 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 45 K C -0.257 176.530 176.600 0.311 0.000 0.936 45 K CA -0.642 55.743 56.287 0.162 0.000 0.810 45 K CB 2.371 34.909 32.500 0.064 0.000 1.143 45 K HN 0.369 nan 8.250 nan 0.000 0.427 46 I N 3.511 124.190 120.570 0.182 0.000 2.533 46 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 46 I C -0.073 175.995 176.117 -0.082 0.000 1.109 46 I CA -0.390 60.930 61.300 0.033 0.000 1.412 46 I CB 0.294 38.201 38.000 -0.154 0.000 1.396 46 I HN 0.306 nan 8.210 nan 0.000 0.543 47 L N 8.129 129.325 121.223 -0.045 0.000 2.385 47 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 47 L C 0.022 176.436 176.870 -0.760 0.000 1.106 47 L CA 0.795 55.453 54.840 -0.303 0.000 0.856 47 L CB 0.172 42.130 42.059 -0.169 0.000 1.186 47 L HN 0.539 nan 8.230 nan 0.000 0.453 48 T N 5.761 119.734 114.554 -0.969 0.000 2.859 48 T HA 0.539 4.888 4.350 -0.000 0.000 0.281 48 T C -0.720 173.267 174.700 -1.189 0.000 1.005 48 T CA -0.017 61.425 62.100 -1.096 0.000 1.025 48 T CB 0.615 68.828 68.868 -1.091 0.000 0.977 48 T HN 0.203 nan 8.240 nan 0.000 0.458 49 F N 1.626 121.448 119.950 -0.213 0.000 2.403 49 F HA 0.605 5.132 4.527 -0.000 0.000 0.355 49 F C 0.883 176.776 175.800 0.155 0.000 1.119 49 F CA -0.959 56.973 58.000 -0.114 0.000 1.007 49 F CB 0.976 39.720 39.000 -0.427 0.000 1.194 49 F HN 0.716 nan 8.300 nan 0.000 0.443 50 G N 1.894 110.955 108.800 0.433 0.000 2.606 50 G HA2 0.206 4.166 3.960 -0.000 0.000 0.262 50 G HA3 0.206 4.166 3.960 -0.000 0.000 0.262 50 G C 0.792 175.955 174.900 0.437 0.000 1.394 50 G CA -0.574 44.787 45.100 0.434 0.000 1.044 50 G HN 0.568 nan 8.290 nan 0.000 0.553 51 K N -0.448 120.136 120.400 0.307 0.000 2.097 51 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 51 K C 2.734 179.493 176.600 0.265 0.000 1.049 51 K CA 2.009 58.458 56.287 0.270 0.000 0.933 51 K CB -0.264 32.337 32.500 0.170 0.000 0.717 51 K HN 0.577 nan 8.250 nan 0.000 0.442 52 E N 0.497 120.830 120.200 0.222 0.000 2.072 52 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 52 E C 1.850 178.594 176.600 0.240 0.000 0.985 52 E CA 1.333 57.850 56.400 0.195 0.000 0.801 52 E CB -0.807 28.979 29.700 0.144 0.000 0.750 52 E HN 0.535 nan 8.360 nan 0.000 0.452 53 A N -0.149 122.834 122.820 0.272 0.000 1.883 53 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 53 A C 2.210 179.851 177.584 0.094 0.000 1.186 53 A CA 1.684 53.868 52.037 0.246 0.000 0.624 53 A CB -0.669 18.494 19.000 0.272 0.000 0.822 53 A HN 0.478 nan 8.150 nan 0.000 0.444 54 F N -0.550 119.486 119.950 0.144 0.000 2.234 54 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 54 F C 2.434 178.293 175.800 0.099 0.000 1.087 54 F CA 1.594 59.634 58.000 0.067 0.000 1.340 54 F CB -0.265 38.761 39.000 0.044 0.000 1.031 54 F HN 0.173 nan 8.300 nan 0.000 0.500 55 R N 0.535 121.205 120.500 0.284 0.000 2.066 55 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 55 R C 2.235 178.646 176.300 0.185 0.000 1.131 55 R CA 1.268 57.484 56.100 0.194 0.000 0.955 55 R CB -0.556 29.839 30.300 0.159 0.000 0.851 55 R HN 0.290 nan 8.270 nan 0.000 0.432 56 L N -0.172 121.191 121.223 0.234 0.000 2.042 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 56 L C 2.343 179.429 176.870 0.360 0.000 1.076 56 L CA 1.337 56.358 54.840 0.302 0.000 0.749 56 L CB -0.549 41.754 42.059 0.408 0.000 0.893 56 L HN 0.321 nan 8.230 nan 0.000 0.432 57 Y N 1.197 121.496 120.300 -0.001 0.000 2.193 57 Y HA -0.255 4.295 4.550 -0.000 0.000 0.285 57 Y C 1.769 177.585 175.900 -0.139 0.000 1.166 57 Y CA 1.555 59.393 58.100 -0.437 0.000 1.181 57 Y CB -0.136 37.908 38.460 -0.693 0.000 0.976 57 Y HN 0.249 nan 8.280 nan 0.000 0.520 58 N N -0.137 118.550 118.700 -0.022 0.000 2.389 58 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 58 N C -0.707 174.799 175.510 -0.008 0.000 1.191 58 N CA 0.178 53.178 53.050 -0.084 0.000 0.885 58 N CB 0.453 38.905 38.487 -0.059 0.000 1.162 58 N HN 0.059 nan 8.380 nan 0.000 0.512 59 T N 0.691 115.269 114.554 0.040 0.000 2.795 59 T HA 0.163 4.513 4.350 -0.000 0.000 0.282 59 T C 0.411 175.133 174.700 0.037 0.000 0.980 59 T CA -0.399 61.732 62.100 0.052 0.000 1.012 59 T CB 2.047 70.968 68.868 0.089 0.000 0.936 59 T HN -0.016 nan 8.240 nan 0.000 0.457 60 K N 2.099 122.511 120.400 0.020 0.000 2.237 60 K HA 0.660 4.979 4.320 -0.000 0.000 0.270 60 K C 0.265 176.880 176.600 0.025 0.000 1.015 60 K CA -0.202 56.093 56.287 0.013 0.000 0.949 60 K CB 0.381 32.883 32.500 0.003 0.000 0.976 60 K HN 0.869 nan 8.250 nan 0.000 0.472 68 K N 0.257 120.650 120.400 -0.011 0.000 2.367 68 K HA 0.308 4.627 4.320 -0.000 0.000 0.195 68 K C 0.408 176.998 176.600 -0.017 0.000 1.060 68 K CA -0.091 56.190 56.287 -0.009 0.000 1.022 68 K CB 1.130 33.627 32.500 -0.005 0.000 0.894 68 K HN 0.174 nan 8.250 nan 0.000 0.540 69 R N 0.624 121.107 120.500 -0.028 0.000 2.607 69 R HA 0.432 4.771 4.340 -0.000 0.000 0.261 69 R C -0.732 175.520 176.300 -0.081 0.000 1.051 69 R CA -0.541 55.532 56.100 -0.044 0.000 1.110 69 R CB 0.658 30.932 30.300 -0.043 0.000 1.158 69 R HN -0.086 nan 8.270 nan 0.000 0.543 70 I N 0.234 120.728 120.570 -0.127 0.000 2.610 70 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 70 I C -1.675 174.208 176.117 -0.391 0.000 1.163 70 I CA -0.405 60.731 61.300 -0.274 0.000 1.044 70 I CB 1.933 39.755 38.000 -0.295 0.000 1.251 70 I HN 0.562 nan 8.210 nan 0.000 0.424 71 D N 6.182 126.312 120.400 -0.451 0.000 2.457 71 D HA 0.372 5.012 4.640 -0.000 0.000 0.240 71 D C -0.191 175.815 176.300 -0.489 0.000 1.041 71 D CA -0.053 53.738 54.000 -0.347 0.000 0.861 71 D CB 2.114 42.840 40.800 -0.124 0.000 1.394 71 D HN 0.322 nan 8.370 nan 0.000 0.473 72 F N 0.144 120.172 119.950 0.129 0.000 2.577 72 F HA 0.228 4.755 4.527 -0.000 0.000 0.276 72 F C 1.561 177.489 175.800 0.213 0.000 1.032 72 F CA -0.106 57.989 58.000 0.158 0.000 1.297 72 F CB 0.079 39.142 39.000 0.104 0.000 1.061 72 F HN 0.361 nan 8.300 nan 0.000 0.680 73 G N -0.972 108.050 108.800 0.369 0.000 2.557 73 G HA2 0.467 4.426 3.960 -0.000 0.000 0.302 73 G HA3 0.467 4.426 3.960 -0.000 0.000 0.302 73 G C -1.667 173.280 174.900 0.078 0.000 1.311 73 G CA -0.351 44.800 45.100 0.085 0.000 1.030 73 G HN 0.149 nan 8.290 nan 0.000 0.509 74 Y N -2.184 118.047 120.300 -0.114 0.000 2.562 74 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 74 Y C -0.097 175.750 175.900 -0.089 0.000 1.025 74 Y CA -1.595 56.465 58.100 -0.068 0.000 1.082 74 Y CB 1.036 39.475 38.460 -0.035 0.000 1.264 74 Y HN 0.460 nan 8.280 nan 0.000 0.478 75 E N 1.499 121.745 120.200 0.077 0.000 2.328 75 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 75 E C -0.082 176.548 176.600 0.051 0.000 1.057 75 E CA 0.393 56.804 56.400 0.019 0.000 0.916 75 E CB 0.805 30.539 29.700 0.056 0.000 0.993 75 E HN 0.949 nan 8.360 nan 0.000 0.446 76 G N 3.359 112.110 108.800 -0.081 0.000 3.410 76 G HA2 0.066 4.026 3.960 -0.000 0.000 0.189 76 G HA3 0.066 4.026 3.960 -0.000 0.000 0.189 76 G C -0.303 174.592 174.900 -0.009 0.000 1.404 76 G CA -0.438 44.638 45.100 -0.040 0.000 0.898 76 G HN 0.389 nan 8.290 nan 0.000 0.650 77 D N 2.222 122.601 120.400 -0.034 0.000 2.399 77 D HA 0.290 4.929 4.640 -0.000 0.000 0.241 77 D C -1.899 174.399 176.300 -0.005 0.000 1.133 77 D CA -0.726 53.262 54.000 -0.020 0.000 0.890 77 D CB 1.104 41.882 40.800 -0.037 0.000 1.201 77 D HN -0.007 nan 8.370 nan 0.000 0.432 78 P HA 0.049 nan 4.420 nan 0.000 0.269 78 P C -0.809 176.499 177.300 0.013 0.000 1.215 78 P CA -0.044 63.041 63.100 -0.026 0.000 0.780 78 P CB 0.243 31.908 31.700 -0.058 0.000 0.898 79 Y N -1.403 118.862 120.300 -0.058 0.000 2.630 79 Y HA 0.796 5.345 4.550 -0.000 0.000 0.337 79 Y C -0.680 175.207 175.900 -0.021 0.000 1.051 79 Y CA -1.419 56.633 58.100 -0.079 0.000 1.121 79 Y CB 1.347 39.713 38.460 -0.156 0.000 1.299 79 Y HN 0.376 nan 8.280 nan 0.000 0.498 80 S N 1.910 117.676 115.700 0.110 0.000 2.689 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 80 S C -1.579 173.130 174.600 0.182 0.000 1.176 80 S CA -0.624 57.605 58.200 0.048 0.000 1.014 80 S CB 0.150 63.354 63.200 0.008 0.000 1.071 80 S HN 0.690 nan 8.310 nan 0.000 0.478 81 I N 4.590 125.302 120.570 0.238 0.000 2.325 81 I HA 0.343 4.512 4.170 -0.000 0.000 0.291 81 I C -0.216 176.068 176.117 0.278 0.000 1.019 81 I CA -0.788 60.641 61.300 0.215 0.000 1.302 81 I CB 1.605 39.652 38.000 0.078 0.000 1.401 81 I HN 0.309 nan 8.210 nan 0.000 0.485 82 V N 8.989 129.019 119.914 0.194 0.000 2.406 82 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 82 V C -2.046 174.169 176.094 0.201 0.000 1.043 82 V CA -1.683 60.715 62.300 0.165 0.000 0.915 82 V CB 0.924 32.803 31.823 0.093 0.000 0.988 82 V HN 0.586 nan 8.190 nan 0.000 0.466 83 P HA 0.123 nan 4.420 nan 0.000 0.262 83 P C -0.111 177.262 177.300 0.122 0.000 1.199 83 P CA 0.398 63.608 63.100 0.184 0.000 0.763 83 P CB 0.356 32.075 31.700 0.033 0.000 0.790 84 S N 1.440 117.222 115.700 0.136 0.000 2.740 84 S HA 0.414 4.884 4.470 -0.000 0.000 0.244 84 S C 0.365 175.011 174.600 0.078 0.000 1.101 84 S CA -0.477 57.778 58.200 0.091 0.000 1.123 84 S CB 0.356 63.608 63.200 0.087 0.000 1.012 84 S HN 0.568 nan 8.310 nan 0.000 0.491 85 A N 1.676 124.543 122.820 0.079 0.000 2.483 85 A HA 0.595 4.915 4.320 -0.000 0.000 0.238 85 A C 0.081 177.692 177.584 0.045 0.000 1.070 85 A CA 0.245 52.318 52.037 0.060 0.000 0.770 85 A CB 0.168 19.204 19.000 0.059 0.000 1.008 85 A HN 0.590 nan 8.150 nan 0.000 0.497 86 L N 0.627 121.872 121.223 0.036 0.000 2.235 86 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 86 L C 0.026 176.921 176.870 0.041 0.000 1.025 86 L CA -0.631 54.227 54.840 0.031 0.000 0.836 86 L CB 1.695 43.764 42.059 0.017 0.000 1.395 86 L HN 0.745 nan 8.230 nan 0.000 0.443 87 E N 0.620 120.842 120.200 0.038 0.000 2.220 87 E HA 0.496 4.846 4.350 -0.000 0.000 0.256 87 E C -0.990 175.634 176.600 0.040 0.000 0.881 87 E CA -0.606 55.823 56.400 0.048 0.000 0.766 87 E CB 2.115 31.841 29.700 0.043 0.000 1.187 87 E HN 0.605 nan 8.360 nan 0.000 0.419 88 A N 3.807 126.670 122.820 0.072 0.000 2.407 88 A HA 0.349 4.669 4.320 -0.000 0.000 0.248 88 A C -0.093 177.566 177.584 0.125 0.000 1.082 88 A CA -0.036 52.045 52.037 0.074 0.000 0.785 88 A CB 0.520 19.548 19.000 0.045 0.000 1.020 88 A HN 0.551 nan 8.150 nan 0.000 0.489 89 K N 1.676 122.133 120.400 0.095 0.000 2.507 89 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 89 K C -1.951 174.721 176.600 0.120 0.000 0.943 89 K CA -0.480 55.856 56.287 0.082 0.000 0.794 89 K CB 1.855 34.360 32.500 0.008 0.000 1.188 89 K HN 0.402 nan 8.250 nan 0.000 0.428 90 V N 6.459 126.491 119.914 0.196 0.000 2.334 90 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 90 V C -2.141 174.068 176.094 0.191 0.000 1.016 90 V CA -1.841 60.586 62.300 0.210 0.000 0.832 90 V CB 0.994 33.000 31.823 0.304 0.000 0.999 90 V HN 0.770 nan 8.190 nan 0.000 0.439 91 P HA 0.223 nan 4.420 nan 0.000 0.278 91 P C 0.632 178.036 177.300 0.172 0.000 1.238 91 P CA -0.626 62.534 63.100 0.099 0.000 0.794 91 P CB 0.830 32.563 31.700 0.056 0.000 0.955 92 R N 2.748 123.374 120.500 0.210 0.000 2.200 92 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 92 R C 1.116 177.515 176.300 0.164 0.000 1.127 92 R CA 1.345 57.603 56.100 0.264 0.000 0.989 92 R CB -0.721 29.772 30.300 0.322 0.000 0.869 92 R HN 0.361 nan 8.270 nan 0.000 0.459 93 E N 1.412 121.682 120.200 0.117 0.000 2.268 93 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 93 E C 1.026 177.670 176.600 0.074 0.000 0.995 93 E CA 0.504 56.953 56.400 0.082 0.000 0.836 93 E CB -0.222 29.514 29.700 0.060 0.000 0.763 93 E HN 0.435 nan 8.360 nan 0.000 0.491 97 D N 0.545 120.964 120.400 0.032 0.000 2.389 97 D HA 0.410 5.050 4.640 -0.000 0.000 0.256 97 D C 0.024 176.356 176.300 0.053 0.000 1.239 97 D CA 0.129 54.145 54.000 0.026 0.000 0.925 97 D CB 1.883 42.685 40.800 0.004 0.000 1.145 97 D HN 0.335 nan 8.370 nan 0.000 0.542 98 A N 2.327 125.198 122.820 0.085 0.000 2.206 98 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 98 A C 1.916 179.585 177.584 0.141 0.000 1.158 98 A CA 0.995 53.146 52.037 0.190 0.000 0.761 98 A CB -0.287 18.836 19.000 0.205 0.000 0.801 98 A HN 0.509 nan 8.150 nan 0.000 0.473 99 S N -0.761 114.941 115.700 0.004 0.000 2.515 99 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 99 S C 0.748 175.398 174.600 0.083 0.000 0.987 99 S CA 0.242 58.414 58.200 -0.047 0.000 0.936 99 S CB -0.121 63.032 63.200 -0.079 0.000 0.766 99 S HN 0.487 nan 8.310 nan 0.000 0.528 100 Q N 1.169 120.997 119.800 0.047 0.000 2.257 100 Q HA 0.518 4.858 4.340 -0.000 0.000 0.262 100 Q C -0.434 175.320 176.000 -0.410 0.000 0.997 100 Q CA -0.802 54.947 55.803 -0.090 0.000 0.873 100 Q CB 1.727 30.410 28.738 -0.092 0.000 1.312 100 Q HN 0.135 nan 8.270 nan 0.000 0.450 101 V N 3.203 122.735 119.914 -0.638 0.000 2.694 101 V HA 0.037 4.156 4.120 -0.000 0.000 0.306 101 V C -1.867 173.839 176.094 -0.646 0.000 1.054 101 V CA -0.751 60.913 62.300 -1.060 0.000 1.161 101 V CB -0.191 31.259 31.823 -0.621 0.000 0.916 101 V HN 0.634 nan 8.190 nan 0.000 0.490 102 P HA 0.206 nan 4.420 nan 0.000 0.269 102 P C 0.323 177.546 177.300 -0.130 0.000 1.215 102 P CA 0.132 63.086 63.100 -0.243 0.000 0.780 102 P CB 0.398 32.060 31.700 -0.064 0.000 0.898 103 G N 1.213 109.963 108.800 -0.083 0.000 2.634 103 G HA2 0.133 4.093 3.960 -0.000 0.000 0.255 103 G HA3 0.133 4.093 3.960 -0.000 0.000 0.255 103 G C 1.008 175.872 174.900 -0.060 0.000 1.205 103 G CA -0.527 44.534 45.100 -0.065 0.000 0.884 103 G HN 0.379 nan 8.290 nan 0.000 0.549 104 I N 0.986 121.516 120.570 -0.066 0.000 2.454 104 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 104 I C 2.793 178.828 176.117 -0.137 0.000 1.156 104 I CA 1.736 62.976 61.300 -0.100 0.000 1.433 104 I CB -1.548 36.403 38.000 -0.082 0.000 1.082 104 I HN 0.725 nan 8.210 nan 0.000 0.432 105 D N 1.087 121.430 120.400 -0.095 0.000 2.117 105 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 105 D C 2.291 178.534 176.300 -0.096 0.000 0.987 105 D CA 1.259 55.206 54.000 -0.089 0.000 0.829 105 D CB -0.451 40.319 40.800 -0.049 0.000 0.961 105 D HN 0.316 nan 8.370 nan 0.000 0.460 106 L N 0.046 121.225 121.223 -0.073 0.000 2.131 106 L HA 0.155 4.495 4.340 -0.000 0.000 0.206 106 L C 3.275 180.078 176.870 -0.111 0.000 1.087 106 L CA 1.000 55.808 54.840 -0.053 0.000 0.767 106 L CB -0.506 41.553 42.059 -0.000 0.000 0.917 106 L HN 0.382 nan 8.230 nan 0.000 0.441 107 G N -0.014 108.681 108.800 -0.175 0.000 2.421 107 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 107 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 107 G C 1.784 176.383 174.900 -0.503 0.000 1.171 107 G CA 0.869 45.691 45.100 -0.463 0.000 0.775 107 G HN 0.444 nan 8.290 nan 0.000 0.543 108 A N 0.791 123.368 122.820 -0.405 0.000 1.908 108 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 108 A C 2.452 179.870 177.584 -0.276 0.000 1.181 108 A CA 1.815 53.544 52.037 -0.513 0.000 0.627 108 A CB -0.418 18.128 19.000 -0.757 0.000 0.818 108 A HN 0.374 nan 8.150 nan 0.000 0.445 109 R N 0.146 120.544 120.500 -0.170 0.000 2.081 109 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 109 R C 2.669 178.936 176.300 -0.055 0.000 1.131 109 R CA 1.710 57.774 56.100 -0.060 0.000 0.960 109 R CB -0.407 29.872 30.300 -0.035 0.000 0.856 109 R HN 0.740 nan 8.270 nan 0.000 0.436 110 S N 0.196 115.834 115.700 -0.103 0.000 2.382 110 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 110 S C 2.116 176.659 174.600 -0.095 0.000 1.027 110 S CA 1.250 59.404 58.200 -0.077 0.000 0.991 110 S CB -0.466 62.695 63.200 -0.064 0.000 0.823 110 S HN 0.063 nan 8.310 nan 0.000 0.469 111 V N 3.180 122.997 119.914 -0.162 0.000 2.358 111 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 111 V C 2.553 178.588 176.094 -0.100 0.000 1.047 111 V CA 1.910 64.131 62.300 -0.132 0.000 1.035 111 V CB -1.127 30.609 31.823 -0.144 0.000 0.658 111 V HN 0.460 nan 8.190 nan 0.000 0.452 112 N N 0.371 119.054 118.700 -0.028 0.000 2.094 112 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 112 N C 1.898 177.388 175.510 -0.033 0.000 1.023 112 N CA 2.089 55.147 53.050 0.013 0.000 0.857 112 N CB -0.750 37.864 38.487 0.212 0.000 1.013 112 N HN 0.478 nan 8.380 nan 0.000 0.426 113 T N 0.904 115.454 114.554 -0.007 0.000 2.684 113 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 113 T C 2.145 176.828 174.700 -0.028 0.000 1.036 113 T CA 1.832 63.933 62.100 0.002 0.000 1.148 113 T CB -0.488 68.383 68.868 0.005 0.000 0.863 113 T HN 0.299 nan 8.240 nan 0.000 0.436 114 V N 0.102 119.981 119.914 -0.059 0.000 2.548 114 V HA 0.055 4.174 4.120 -0.000 0.000 0.249 114 V C 2.313 178.342 176.094 -0.109 0.000 1.055 114 V CA 1.152 63.416 62.300 -0.059 0.000 1.065 114 V CB -1.155 30.643 31.823 -0.043 0.000 0.681 114 V HN 0.420 nan 8.190 nan 0.000 0.462 115 L N -0.078 121.005 121.223 -0.233 0.000 2.083 115 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 115 L C 3.035 179.741 176.870 -0.273 0.000 1.083 115 L CA 2.267 56.862 54.840 -0.408 0.000 0.752 115 L CB -0.621 40.851 42.059 -0.978 0.000 0.899 115 L HN 0.321 nan 8.230 nan 0.000 0.433 116 R N 0.131 120.552 120.500 -0.132 0.000 2.092 116 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 116 R C 1.290 177.632 176.300 0.070 0.000 1.119 116 R CA 0.558 56.715 56.100 0.094 0.000 0.970 116 R CB 0.133 30.528 30.300 0.159 0.000 0.864 116 R HN 0.097 nan 8.270 nan 0.000 0.440 120 L N 0.804 122.116 121.223 0.148 0.000 2.162 120 L HA 0.390 4.730 4.340 -0.000 0.000 0.205 120 L C 2.562 179.498 176.870 0.109 0.000 1.086 120 L CA 2.352 57.269 54.840 0.128 0.000 0.778 120 L CB -0.596 41.523 42.059 0.099 0.000 0.928 120 L HN 0.499 nan 8.230 nan 0.000 0.446 121 A N -1.416 121.461 122.820 0.094 0.000 1.940 121 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 121 A C 2.385 180.034 177.584 0.109 0.000 1.176 121 A CA 1.844 53.927 52.037 0.076 0.000 0.631 121 A CB -1.021 18.013 19.000 0.057 0.000 0.814 121 A HN 0.676 nan 8.150 nan 0.000 0.446 122 H N -0.655 118.439 119.070 0.040 0.000 2.326 122 H HA -0.149 4.407 4.556 -0.000 0.000 0.301 122 H C 2.144 177.477 175.328 0.009 0.000 1.081 122 H CA 2.008 58.067 56.048 0.019 0.000 1.334 122 H CB 0.014 29.805 29.762 0.047 0.000 1.385 122 H HN 0.540 nan 8.280 nan 0.000 0.504 123 E N 0.088 120.321 120.200 0.056 0.000 2.058 123 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 123 E C 2.447 178.926 176.600 -0.202 0.000 0.997 123 E CA 1.614 58.025 56.400 0.018 0.000 0.801 123 E CB -0.585 29.216 29.700 0.169 0.000 0.746 123 E HN 0.535 nan 8.360 nan 0.000 0.450 124 H N 0.140 119.080 119.070 -0.216 0.000 2.319 124 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 124 H C 1.699 176.831 175.328 -0.327 0.000 1.092 124 H CA 1.805 57.683 56.048 -0.282 0.000 1.302 124 H CB 0.255 29.918 29.762 -0.164 0.000 1.373 124 H HN 0.196 nan 8.280 nan 0.000 0.497 125 E N 0.212 120.267 120.200 -0.241 0.000 2.110 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 125 E C 2.686 178.990 176.600 -0.494 0.000 0.988 125 E CA 0.844 57.058 56.400 -0.310 0.000 0.804 125 E CB -0.542 29.033 29.700 -0.207 0.000 0.745 125 E HN 0.492 nan 8.360 nan 0.000 0.458 126 C N 0.764 119.706 119.300 -0.597 0.000 2.432 126 C HA -0.074 4.385 4.460 -0.000 0.000 0.277 126 C C 2.887 177.634 174.990 -0.405 0.000 1.249 126 C CA 0.915 59.555 59.018 -0.631 0.000 1.725 126 C CB -1.034 26.489 27.740 -0.363 0.000 2.028 126 C HN 0.490 nan 8.230 nan 0.000 0.477 127 A N -0.435 121.925 122.820 -0.765 0.000 1.930 127 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 127 A C 2.166 179.452 177.584 -0.497 0.000 1.175 127 A CA 1.305 52.762 52.037 -0.967 0.000 0.627 127 A CB -0.507 17.549 19.000 -1.573 0.000 0.815 127 A HN 0.637 nan 8.150 nan 0.000 0.443 128 Q N -0.365 119.118 119.800 -0.529 0.000 2.170 128 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 128 Q C 1.998 177.891 176.000 -0.178 0.000 0.976 128 Q CA 1.357 56.946 55.803 -0.357 0.000 0.858 128 Q CB -0.273 28.233 28.738 -0.386 0.000 0.907 128 Q HN 0.803 nan 8.270 nan 0.000 0.433 129 I N -0.389 120.089 120.570 -0.155 0.000 2.364 129 I HA -0.108 4.062 4.170 -0.000 0.000 0.241 129 I C 2.274 178.500 176.117 0.183 0.000 1.082 129 I CA 0.733 62.025 61.300 -0.014 0.000 1.401 129 I CB -0.413 37.550 38.000 -0.062 0.000 1.126 129 I HN -0.011 nan 8.210 nan 0.000 0.429 130 A N 0.907 123.914 122.820 0.312 0.000 1.972 130 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 130 A C 2.027 179.857 177.584 0.410 0.000 1.169 130 A CA 1.354 53.641 52.037 0.416 0.000 0.635 130 A CB -0.704 18.364 19.000 0.114 0.000 0.810 130 A HN 0.444 nan 8.150 nan 0.000 0.446 131 L N -0.218 121.146 121.223 0.235 0.000 2.685 131 L HA 0.156 4.496 4.340 -0.000 0.000 0.233 131 L C -0.148 176.832 176.870 0.184 0.000 1.173 131 L CA -0.291 54.673 54.840 0.207 0.000 0.961 131 L CB -0.115 42.001 42.059 0.095 0.000 1.217 131 L HN 0.169 nan 8.230 nan 0.000 0.478 132 D N 1.645 122.182 120.400 0.229 0.000 2.347 132 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 132 D C -1.380 175.084 176.300 0.273 0.000 1.149 132 D CA -2.228 51.869 54.000 0.161 0.000 0.850 132 D CB 1.582 42.426 40.800 0.074 0.000 1.061 132 D HN -0.098 nan 8.370 nan 0.000 0.487 133 P HA -0.072 nan 4.420 nan 0.000 0.223 133 P C 0.926 178.356 177.300 0.216 0.000 1.151 133 P CA 0.450 63.699 63.100 0.249 0.000 0.787 133 P CB 0.187 31.949 31.700 0.103 0.000 0.788 134 A N 0.623 123.516 122.820 0.122 0.000 2.172 134 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 134 A C 1.983 179.588 177.584 0.035 0.000 1.154 134 A CA 1.126 53.203 52.037 0.067 0.000 0.701 134 A CB -0.850 18.171 19.000 0.035 0.000 0.789 134 A HN 0.212 nan 8.150 nan 0.000 0.465 135 K N -1.504 118.897 120.400 0.002 0.000 2.404 135 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 135 K C -0.926 175.486 176.600 -0.313 0.000 1.023 135 K CA 0.081 56.260 56.287 -0.181 0.000 1.094 135 K CB 0.215 32.545 32.500 -0.283 0.000 0.841 135 K HN 0.564 nan 8.250 nan 0.000 0.523 136 Y N 1.344 121.684 120.300 0.066 0.000 2.468 136 Y HA 0.136 4.685 4.550 -0.000 0.000 0.342 136 Y C 0.462 176.392 175.900 0.049 0.000 1.021 136 Y CA -1.947 56.191 58.100 0.064 0.000 1.079 136 Y CB 0.810 39.307 38.460 0.063 0.000 1.226 136 Y HN 0.041 nan 8.280 nan 0.000 0.460 137 N N 0.659 119.488 118.700 0.216 0.000 2.424 137 N HA 0.206 4.946 4.740 -0.000 0.000 0.257 137 N C 0.743 176.348 175.510 0.159 0.000 1.250 137 N CA 0.123 53.270 53.050 0.162 0.000 0.946 137 N CB 0.865 39.444 38.487 0.153 0.000 1.175 137 N HN 0.751 nan 8.380 nan 0.000 0.477 138 A N 0.264 123.145 122.820 0.102 0.000 2.024 138 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 138 A C 1.145 178.751 177.584 0.037 0.000 1.164 138 A CA 1.587 53.657 52.037 0.055 0.000 0.643 138 A CB -0.597 18.428 19.000 0.043 0.000 0.806 138 A HN 0.755 nan 8.150 nan 0.000 0.451 139 D N -1.149 119.301 120.400 0.083 0.000 2.363 139 D HA -0.012 4.627 4.640 -0.000 0.000 0.220 139 D C 0.692 176.957 176.300 -0.058 0.000 0.994 139 D CA 0.671 54.691 54.000 0.035 0.000 0.890 139 D CB -0.215 40.615 40.800 0.050 0.000 0.906 139 D HN 0.621 nan 8.370 nan 0.000 0.530 140 H N 0.186 119.238 119.070 -0.029 0.000 2.469 140 H HA 0.208 4.764 4.556 -0.000 0.000 0.286 140 H C 0.014 174.832 175.328 -0.850 0.000 1.106 140 H CA 0.018 55.957 56.048 -0.182 0.000 1.055 140 H CB 0.621 30.446 29.762 0.105 0.000 1.618 140 H HN 0.198 nan 8.280 nan 0.000 0.559 141 K N -0.903 119.037 120.400 -0.766 0.000 2.575 141 K HA 0.563 4.883 4.320 -0.000 0.000 0.279 141 K C -1.867 174.460 176.600 -0.454 0.000 0.969 141 K CA -0.845 54.971 56.287 -0.785 0.000 0.868 141 K CB 2.605 34.877 32.500 -0.381 0.000 1.457 141 K HN -0.069 nan 8.250 nan 0.000 0.426 142 V N 0.596 120.313 119.914 -0.328 0.000 3.049 142 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 142 V C -1.697 174.341 176.094 -0.093 0.000 1.148 142 V CA -0.743 61.486 62.300 -0.118 0.000 0.990 142 V CB 2.344 34.164 31.823 -0.004 0.000 1.039 142 V HN 0.831 nan 8.190 nan 0.000 0.430 143 K N 5.177 125.548 120.400 -0.048 0.000 2.483 143 K HA 0.583 4.903 4.320 -0.000 0.000 0.256 143 K C -1.371 175.220 176.600 -0.016 0.000 0.961 143 K CA -0.575 55.689 56.287 -0.038 0.000 0.873 143 K CB 1.184 33.668 32.500 -0.026 0.000 1.107 143 K HN 0.678 nan 8.250 nan 0.000 0.432 144 L N 4.629 125.840 121.223 -0.021 0.000 2.319 144 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 144 L C -0.396 176.484 176.870 0.017 0.000 1.099 144 L CA -0.834 54.012 54.840 0.010 0.000 0.828 144 L CB 1.213 43.278 42.059 0.010 0.000 1.150 144 L HN 0.305 nan 8.230 nan 0.000 0.442 145 V N 2.764 122.697 119.914 0.032 0.000 2.628 145 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 145 V C 0.831 176.953 176.094 0.046 0.000 1.045 145 V CA 0.225 62.545 62.300 0.032 0.000 0.905 145 V CB 1.266 33.104 31.823 0.025 0.000 0.997 145 V HN 1.055 nan 8.190 nan 0.000 0.436 146 G N 4.252 113.080 108.800 0.047 0.000 2.622 146 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.307 146 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.307 146 G C 1.180 176.122 174.900 0.071 0.000 1.226 146 G CA 0.982 46.114 45.100 0.053 0.000 0.997 146 G HN 1.573 nan 8.290 nan 0.000 0.551 147 S N 0.711 116.451 115.700 0.067 0.000 2.603 147 S HA 0.399 4.869 4.470 -0.000 0.000 0.229 147 S C 2.271 176.932 174.600 0.102 0.000 0.972 147 S CA 1.308 59.555 58.200 0.080 0.000 0.935 147 S CB 0.032 63.269 63.200 0.060 0.000 0.769 147 S HN 1.886 nan 8.310 nan 0.000 0.536 148 A N 1.530 124.411 122.820 0.102 0.000 2.123 148 A HA 0.208 4.527 4.320 -0.000 0.000 0.214 148 A C 1.272 178.982 177.584 0.210 0.000 1.152 148 A CA -0.153 51.962 52.037 0.129 0.000 0.728 148 A CB -0.216 18.842 19.000 0.096 0.000 0.814 148 A HN 0.518 nan 8.150 nan 0.000 0.464 149 R N -1.057 119.551 120.500 0.180 0.000 2.643 149 R HA 0.027 4.366 4.340 -0.000 0.000 0.270 149 R C 0.037 176.550 176.300 0.356 0.000 1.061 149 R CA -0.436 55.789 56.100 0.207 0.000 1.107 149 R CB 0.199 30.567 30.300 0.114 0.000 0.999 149 R HN 0.534 nan 8.270 nan 0.000 0.460 150 W N 0.919 122.242 121.300 0.037 0.000 2.721 150 W HA -0.077 4.582 4.660 -0.000 0.000 0.245 150 W C 1.987 178.548 176.519 0.068 0.000 1.276 150 W CA 0.967 58.340 57.345 0.046 0.000 1.342 150 W CB -0.898 28.555 29.460 -0.012 0.000 1.135 150 W HN 0.681 nan 8.180 nan 0.000 0.654 151 T N -3.901 110.810 114.554 0.262 0.000 3.023 151 T HA 0.007 4.357 4.350 -0.000 0.000 0.266 151 T C 1.158 175.971 174.700 0.189 0.000 1.093 151 T CA 0.596 62.812 62.100 0.194 0.000 1.129 151 T CB -0.125 68.871 68.868 0.213 0.000 0.899 151 T HN -0.071 nan 8.240 nan 0.000 0.491 152 S N 2.737 118.542 115.700 0.176 0.000 2.545 152 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 152 S C -1.417 173.216 174.600 0.054 0.000 1.299 152 S CA -1.739 56.534 58.200 0.121 0.000 1.048 152 S CB 1.287 64.558 63.200 0.119 0.000 0.938 152 S HN 0.113 nan 8.310 nan 0.000 0.496 153 P HA -0.012 nan 4.420 nan 0.000 0.226 153 P C 0.212 177.446 177.300 -0.109 0.000 1.153 153 P CA 0.802 63.773 63.100 -0.214 0.000 0.777 153 P CB 0.065 31.692 31.700 -0.121 0.000 0.794 154 D N -0.170 120.237 120.400 0.012 0.000 2.363 154 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 154 D C 1.188 177.549 176.300 0.101 0.000 0.994 154 D CA 0.468 54.497 54.000 0.048 0.000 0.890 154 D CB -0.167 40.659 40.800 0.043 0.000 0.906 154 D HN 0.296 nan 8.370 nan 0.000 0.530 155 S N 0.028 115.840 115.700 0.188 0.000 2.634 155 S HA 0.219 4.688 4.470 -0.000 0.000 0.261 155 S C 0.081 174.733 174.600 0.087 0.000 1.271 155 S CA -0.616 57.687 58.200 0.171 0.000 0.985 155 S CB 1.767 65.099 63.200 0.220 0.000 0.968 155 S HN -0.092 nan 8.310 nan 0.000 0.568 156 D N 0.219 120.547 120.400 -0.120 0.000 2.517 156 D HA 0.390 5.030 4.640 -0.000 0.000 0.263 156 D C -2.156 173.854 176.300 -0.483 0.000 1.233 156 D CA -2.101 51.748 54.000 -0.251 0.000 0.849 156 D CB 1.076 41.808 40.800 -0.113 0.000 1.261 156 D HN 0.112 nan 8.370 nan 0.000 0.516 157 P HA -0.147 nan 4.420 nan 0.000 0.216 157 P C 1.409 178.216 177.300 -0.821 0.000 1.157 157 P CA 1.402 63.631 63.100 -1.452 0.000 0.880 157 P CB 0.332 30.925 31.700 -1.846 0.000 0.791 158 T N -0.400 113.886 114.554 -0.447 0.000 2.720 158 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 158 T C 1.790 176.292 174.700 -0.331 0.000 1.037 158 T CA 1.858 63.793 62.100 -0.276 0.000 1.144 158 T CB -0.537 68.371 68.868 0.066 0.000 0.864 158 T HN 0.093 nan 8.240 nan 0.000 0.444 159 K N 1.465 121.718 120.400 -0.246 0.000 2.026 159 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 159 K C 1.843 178.318 176.600 -0.207 0.000 1.048 159 K CA 1.535 57.710 56.287 -0.187 0.000 0.929 159 K CB -0.576 31.849 32.500 -0.125 0.000 0.713 159 K HN 0.184 nan 8.250 nan 0.000 0.439 160 D N -0.283 120.000 120.400 -0.197 0.000 2.123 160 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 160 D C 1.920 178.074 176.300 -0.244 0.000 0.992 160 D CA 1.347 55.283 54.000 -0.106 0.000 0.833 160 D CB -0.216 40.669 40.800 0.143 0.000 0.954 160 D HN 0.063 nan 8.370 nan 0.000 0.455 161 V N 1.544 121.209 119.914 -0.416 0.000 2.358 161 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 161 V C 2.329 178.132 176.094 -0.485 0.000 1.047 161 V CA 1.371 63.324 62.300 -0.579 0.000 1.035 161 V CB -0.273 30.855 31.823 -1.157 0.000 0.658 161 V HN 0.105 nan 8.190 nan 0.000 0.452 162 E N 0.014 119.975 120.200 -0.399 0.000 2.106 162 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 162 E C 2.319 178.742 176.600 -0.295 0.000 0.984 162 E CA 1.607 57.834 56.400 -0.287 0.000 0.806 162 E CB -0.593 28.988 29.700 -0.199 0.000 0.750 162 E HN 0.554 nan 8.360 nan 0.000 0.458 163 T N 1.347 115.715 114.554 -0.309 0.000 2.746 163 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 163 T C 1.941 176.307 174.700 -0.557 0.000 1.039 163 T CA 1.452 63.358 62.100 -0.322 0.000 1.142 163 T CB -0.162 68.569 68.868 -0.228 0.000 0.866 163 T HN 0.276 nan 8.240 nan 0.000 0.444 164 A N 1.772 124.096 122.820 -0.826 0.000 1.877 164 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 164 A C 2.254 179.387 177.584 -0.752 0.000 1.186 164 A CA 1.571 52.772 52.037 -1.393 0.000 0.620 164 A CB -0.427 17.846 19.000 -1.211 0.000 0.822 164 A HN 0.453 nan 8.150 nan 0.000 0.443 165 K N -0.272 119.833 120.400 -0.491 0.000 2.032 165 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 165 K C 2.020 178.465 176.600 -0.258 0.000 1.048 165 K CA 1.775 57.873 56.287 -0.316 0.000 0.927 165 K CB -0.221 32.135 32.500 -0.241 0.000 0.712 165 K HN 0.628 nan 8.250 nan 0.000 0.441 166 E N 0.484 120.528 120.200 -0.259 0.000 2.051 166 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 166 E C 2.100 178.583 176.600 -0.194 0.000 0.991 166 E CA 1.134 57.418 56.400 -0.194 0.000 0.799 166 E CB -0.156 29.439 29.700 -0.173 0.000 0.748 166 E HN 0.349 nan 8.360 nan 0.000 0.449 167 A N 1.006 123.663 122.820 -0.271 0.000 1.908 167 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 167 A C 2.174 179.641 177.584 -0.195 0.000 1.181 167 A CA 1.354 53.224 52.037 -0.279 0.000 0.627 167 A CB -0.615 18.160 19.000 -0.375 0.000 0.818 167 A HN 0.155 nan 8.150 nan 0.000 0.445 168 I N -0.564 119.917 120.570 -0.148 0.000 2.193 168 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 168 I C 2.988 179.060 176.117 -0.074 0.000 1.084 168 I CA 0.979 62.268 61.300 -0.018 0.000 1.365 168 I CB -0.382 37.575 38.000 -0.072 0.000 1.064 168 I HN 0.330 nan 8.210 nan 0.000 0.410 169 A N 0.411 123.166 122.820 -0.109 0.000 1.940 169 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 169 A C 1.916 179.452 177.584 -0.080 0.000 1.176 169 A CA 2.158 54.133 52.037 -0.103 0.000 0.631 169 A CB -0.599 18.341 19.000 -0.099 0.000 0.814 169 A HN 0.382 nan 8.150 nan 0.000 0.446 170 D N -0.651 119.709 120.400 -0.067 0.000 2.224 170 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 170 D C 2.096 178.388 176.300 -0.012 0.000 0.965 170 D CA 1.207 55.184 54.000 -0.039 0.000 0.852 170 D CB -0.068 40.708 40.800 -0.040 0.000 0.947 170 D HN 0.375 nan 8.370 nan 0.000 0.494 171 S N 0.218 115.918 115.700 -0.000 0.000 2.395 171 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 171 S C 1.974 176.547 174.600 -0.046 0.000 1.027 171 S CA 0.416 58.636 58.200 0.033 0.000 0.965 171 S CB 0.300 63.586 63.200 0.143 0.000 0.812 171 S HN 0.457 nan 8.310 nan 0.000 0.482 172 I N -2.380 118.099 120.570 -0.152 0.000 4.240 172 I HA 0.493 4.663 4.170 -0.000 0.000 0.331 172 I C 0.751 176.799 176.117 -0.114 0.000 1.381 172 I CA -0.012 61.135 61.300 -0.255 0.000 1.136 172 I CB -0.083 37.417 38.000 -0.834 0.000 1.137 172 I HN 0.254 nan 8.210 nan 0.000 0.411 176 P HA 0.123 nan 4.420 nan 0.000 0.269 176 P C 0.262 177.581 177.300 0.032 0.000 1.209 176 P CA 0.005 63.116 63.100 0.019 0.000 0.776 176 P CB 0.632 32.248 31.700 -0.139 0.000 0.876 177 N N 0.945 119.673 118.700 0.046 0.000 2.170 177 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 177 N C -0.030 175.476 175.510 -0.006 0.000 1.218 177 N CA -0.081 52.986 53.050 0.028 0.000 0.889 177 N CB 0.485 39.004 38.487 0.054 0.000 1.083 177 N HN 0.188 nan 8.380 nan 0.000 0.520 178 R N 0.618 121.103 120.500 -0.025 0.000 2.574 178 R HA 0.475 4.815 4.340 -0.000 0.000 0.288 178 R C -1.177 175.129 176.300 0.009 0.000 1.004 178 R CA -0.556 55.559 56.100 0.025 0.000 0.895 178 R CB 2.335 32.707 30.300 0.120 0.000 1.191 178 R HN 0.205 nan 8.270 nan 0.000 0.444 182 S N 1.606 117.319 115.700 0.023 0.000 2.576 182 S HA 0.189 4.659 4.470 -0.000 0.000 0.272 182 S C 1.142 175.786 174.600 0.073 0.000 1.352 182 S CA -0.124 58.120 58.200 0.073 0.000 1.021 182 S CB 1.565 64.835 63.200 0.116 0.000 0.887 182 S HN 0.817 nan 8.310 nan 0.000 0.542 183 R N 1.416 121.973 120.500 0.094 0.000 2.113 183 R HA -0.184 4.156 4.340 -0.000 0.000 0.244 183 R C 2.175 178.533 176.300 0.097 0.000 1.142 183 R CA 2.213 58.367 56.100 0.090 0.000 0.953 183 R CB -0.393 29.966 30.300 0.097 0.000 0.860 183 R HN 0.793 nan 8.270 nan 0.000 0.438 184 K N -0.619 119.838 120.400 0.095 0.000 2.057 184 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 184 K C 2.101 178.762 176.600 0.102 0.000 1.050 184 K CA 1.275 57.622 56.287 0.100 0.000 0.935 184 K CB -0.125 32.425 32.500 0.083 0.000 0.715 184 K HN 0.225 nan 8.250 nan 0.000 0.439 185 A N 1.432 124.291 122.820 0.065 0.000 1.902 185 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 185 A C 2.098 179.800 177.584 0.196 0.000 1.181 185 A CA 1.201 53.280 52.037 0.070 0.000 0.623 185 A CB -0.512 18.440 19.000 -0.079 0.000 0.818 185 A HN 0.245 nan 8.150 nan 0.000 0.443 186 L N -0.255 121.061 121.223 0.156 0.000 2.083 186 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 186 L C 2.540 179.494 176.870 0.140 0.000 1.083 186 L CA 2.559 57.492 54.840 0.156 0.000 0.752 186 L CB -0.773 41.350 42.059 0.106 0.000 0.899 186 L HN 0.335 nan 8.230 nan 0.000 0.433 187 S N -0.835 114.952 115.700 0.146 0.000 2.383 187 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 187 S C 2.176 176.883 174.600 0.178 0.000 1.026 187 S CA 1.086 59.399 58.200 0.187 0.000 0.981 187 S CB -0.426 62.897 63.200 0.205 0.000 0.818 187 S HN 0.655 nan 8.310 nan 0.000 0.472 188 A N 0.412 123.286 122.820 0.090 0.000 1.908 188 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 188 A C 2.483 179.902 177.584 -0.276 0.000 1.181 188 A CA 1.774 53.694 52.037 -0.195 0.000 0.627 188 A CB -1.451 17.601 19.000 0.086 0.000 0.818 188 A HN 0.725 nan 8.150 nan 0.000 0.445 189 C N -0.658 118.660 119.300 0.031 0.000 2.422 189 C HA -0.048 4.411 4.460 -0.000 0.000 0.279 189 C C 2.612 177.599 174.990 -0.006 0.000 1.305 189 C CA 1.148 60.186 59.018 0.033 0.000 1.757 189 C CB -1.070 26.739 27.740 0.116 0.000 1.962 189 C HN 0.590 nan 8.230 nan 0.000 0.499 190 K N 0.237 120.655 120.400 0.030 0.000 2.211 190 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 190 K C 1.029 177.714 176.600 0.141 0.000 1.050 190 K CA 1.354 57.692 56.287 0.085 0.000 0.945 190 K CB -0.159 32.424 32.500 0.137 0.000 0.732 190 K HN 0.871 nan 8.250 nan 0.000 0.451 191 Y N -2.243 118.104 120.300 0.078 0.000 2.720 191 Y HA 0.313 4.863 4.550 -0.000 0.000 0.268 191 Y C -0.175 175.757 175.900 0.052 0.000 1.142 191 Y CA -0.988 57.143 58.100 0.051 0.000 1.193 191 Y CB -0.467 38.016 38.460 0.038 0.000 1.176 191 Y HN -0.081 nan 8.280 nan 0.000 0.542 192 H N 4.548 123.535 119.070 -0.139 0.000 2.562 192 H HA 0.202 4.757 4.556 -0.000 0.000 0.314 192 H C -1.805 173.491 175.328 -0.053 0.000 1.079 192 H CA -2.189 53.781 56.048 -0.130 0.000 1.349 192 H CB 2.197 31.853 29.762 -0.176 0.000 1.432 192 H HN 0.145 nan 8.280 nan 0.000 0.479 193 P HA -0.116 nan 4.420 nan 0.000 0.217 193 P C 0.694 178.025 177.300 0.052 0.000 1.150 193 P CA 1.221 64.283 63.100 -0.063 0.000 0.832 193 P CB 0.438 32.061 31.700 -0.128 0.000 0.787 194 K N -0.835 119.696 120.400 0.217 0.000 2.486 194 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 194 K C 1.992 178.640 176.600 0.080 0.000 1.033 194 K CA 0.532 56.915 56.287 0.160 0.000 1.004 194 K CB -0.161 32.447 32.500 0.180 0.000 0.798 194 K HN 0.236 nan 8.250 nan 0.000 0.495 195 L N -0.270 121.009 121.223 0.093 0.000 2.349 195 L HA 0.076 4.416 4.340 -0.000 0.000 0.200 195 L C 2.067 178.919 176.870 -0.029 0.000 1.064 195 L CA 0.212 55.038 54.840 -0.024 0.000 0.821 195 L CB -0.161 41.855 42.059 -0.072 0.000 1.027 195 L HN 0.026 nan 8.230 nan 0.000 0.476 196 I N 1.058 121.632 120.570 0.006 0.000 2.118 196 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 196 I C 2.650 178.760 176.117 -0.012 0.000 1.070 196 I CA 2.098 63.396 61.300 -0.004 0.000 1.327 196 I CB -0.332 37.678 38.000 0.015 0.000 1.034 196 I HN 0.428 nan 8.210 nan 0.000 0.405 197 E N 1.188 121.386 120.200 -0.005 0.000 2.204 197 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 197 E C 2.205 178.793 176.600 -0.020 0.000 0.990 197 E CA 1.037 57.431 56.400 -0.010 0.000 0.821 197 E CB -0.281 29.417 29.700 -0.004 0.000 0.750 197 E HN 0.361 nan 8.360 nan 0.000 0.477 198 R N 1.464 121.947 120.500 -0.028 0.000 2.115 198 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 198 R C 1.485 177.753 176.300 -0.053 0.000 1.100 198 R CA 0.964 57.039 56.100 -0.042 0.000 0.980 198 R CB -0.748 29.519 30.300 -0.056 0.000 0.875 198 R HN 0.247 nan 8.270 nan 0.000 0.445 207 I N 1.746 122.302 120.570 -0.024 0.000 2.634 207 I HA 0.759 4.929 4.170 -0.000 0.000 0.284 207 I C 0.942 177.022 176.117 -0.061 0.000 1.124 207 I CA 0.546 61.805 61.300 -0.069 0.000 1.417 207 I CB 0.162 38.102 38.000 -0.101 0.000 1.396 207 I HN 1.402 nan 8.210 nan 0.000 0.571 208 T N 2.385 116.887 114.554 -0.086 0.000 2.940 208 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 208 T C 1.000 175.640 174.700 -0.099 0.000 1.045 208 T CA -0.359 61.699 62.100 -0.069 0.000 1.018 208 T CB 1.309 70.144 68.868 -0.055 0.000 1.151 208 T HN 0.545 nan 8.240 nan 0.000 0.529 209 I N 0.613 121.142 120.570 -0.068 0.000 2.264 209 I HA -0.044 4.125 4.170 -0.000 0.000 0.248 209 I C 1.061 177.125 176.117 -0.088 0.000 1.111 209 I CA 1.094 62.353 61.300 -0.069 0.000 1.382 209 I CB -1.366 36.615 38.000 -0.032 0.000 1.060 209 I HN 0.695 nan 8.210 nan 0.000 0.418 213 K N 1.433 121.720 120.400 -0.189 0.000 2.009 213 K HA -0.107 4.212 4.320 -0.000 0.000 0.210 213 K C 1.996 178.563 176.600 -0.056 0.000 1.049 213 K CA 2.024 58.276 56.287 -0.059 0.000 0.929 213 K CB -0.054 32.420 32.500 -0.044 0.000 0.714 213 K HN 0.374 nan 8.250 nan 0.000 0.440 214 A N 0.900 123.662 122.820 -0.098 0.000 1.873 214 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 214 A C 2.041 179.576 177.584 -0.083 0.000 1.186 214 A CA 1.320 53.310 52.037 -0.077 0.000 0.616 214 A CB -0.675 18.274 19.000 -0.085 0.000 0.823 214 A HN 0.325 nan 8.150 nan 0.000 0.442 215 L N -1.490 119.628 121.223 -0.175 0.000 2.012 215 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 215 L C 1.924 178.786 176.870 -0.014 0.000 1.073 215 L CA 1.800 56.529 54.840 -0.186 0.000 0.748 215 L CB -0.571 41.238 42.059 -0.416 0.000 0.891 215 L HN 0.610 nan 8.230 nan 0.000 0.431 216 W N 0.170 121.427 121.300 -0.072 0.000 3.197 216 W HA 0.239 4.898 4.660 -0.000 0.000 0.274 216 W C 0.482 176.959 176.519 -0.070 0.000 1.297 216 W CA -0.086 57.212 57.345 -0.080 0.000 1.662 216 W CB -0.918 28.492 29.460 -0.083 0.000 1.106 216 W HN 0.269 nan 8.180 nan 0.000 0.663 217 E N 0.031 120.308 120.200 0.128 0.000 2.230 217 E HA -0.180 4.170 4.350 -0.000 0.000 0.206 217 E C -0.598 176.038 176.600 0.060 0.000 1.309 217 E CA 0.208 56.645 56.400 0.062 0.000 0.697 217 E CB -1.551 28.170 29.700 0.036 0.000 1.146 217 E HN -0.025 nan 8.360 nan 0.000 0.363 218 V N 0.406 120.366 119.914 0.076 0.000 2.588 218 V HA 0.143 4.263 4.120 -0.000 0.000 0.304 218 V C 1.204 177.322 176.094 0.040 0.000 1.042 218 V CA 0.014 62.347 62.300 0.055 0.000 0.877 218 V CB 1.916 33.784 31.823 0.074 0.000 0.996 218 V HN 0.445 nan 8.190 nan 0.000 0.425 219 E N 4.160 124.377 120.200 0.028 0.000 2.097 219 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 219 E C 0.565 177.175 176.600 0.016 0.000 1.000 219 E CA 1.740 58.153 56.400 0.021 0.000 0.804 219 E CB 0.278 29.993 29.700 0.025 0.000 0.740 219 E HN 0.771 nan 8.360 nan 0.000 0.454 220 E N -0.243 119.968 120.200 0.019 0.000 2.304 220 E HA 0.343 4.693 4.350 -0.000 0.000 0.277 220 E C -1.445 175.170 176.600 0.025 0.000 0.898 220 E CA -0.454 55.954 56.400 0.014 0.000 0.764 220 E CB 1.350 31.053 29.700 0.004 0.000 1.216 220 E HN 0.090 nan 8.360 nan 0.000 0.419 221 I N 4.463 125.048 120.570 0.025 0.000 2.377 221 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 221 I C -0.223 175.894 176.117 0.001 0.000 0.987 221 I CA -1.068 60.255 61.300 0.038 0.000 1.185 221 I CB 1.619 39.656 38.000 0.062 0.000 1.341 221 I HN 0.316 nan 8.210 nan 0.000 0.455 222 V N 4.589 124.489 119.914 -0.024 0.000 2.680 222 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 222 V C -0.517 175.508 176.094 -0.115 0.000 1.052 222 V CA -0.634 61.618 62.300 -0.080 0.000 0.908 222 V CB 1.778 33.526 31.823 -0.125 0.000 1.001 222 V HN 0.387 nan 8.190 nan 0.000 0.431 223 V N 3.574 123.420 119.914 -0.113 0.000 2.370 223 V HA 0.670 4.790 4.120 -0.000 0.000 0.283 223 V C 1.054 177.046 176.094 -0.171 0.000 1.023 223 V CA 0.157 62.397 62.300 -0.101 0.000 0.857 223 V CB 1.473 33.279 31.823 -0.029 0.000 0.985 223 V HN 1.211 nan 8.190 nan 0.000 0.443 224 G N 2.297 110.955 108.800 -0.237 0.000 2.621 224 G HA2 0.364 4.324 3.960 -0.000 0.000 0.306 224 G HA3 0.364 4.324 3.960 -0.000 0.000 0.306 224 G C 0.860 175.831 174.900 0.119 0.000 0.893 224 G CA 0.447 45.397 45.100 -0.250 0.000 1.486 224 G HN 0.876 nan 8.290 nan 0.000 0.477 225 T N -0.389 114.242 114.554 0.128 0.000 3.015 225 T HA 0.428 4.777 4.350 -0.000 0.000 0.250 225 T C 1.455 176.249 174.700 0.157 0.000 1.057 225 T CA 0.507 62.681 62.100 0.122 0.000 1.066 225 T CB 0.248 69.155 68.868 0.064 0.000 0.959 225 T HN 0.646 nan 8.240 nan 0.000 0.488 226 A N 2.236 125.193 122.820 0.230 0.000 2.531 226 A HA 0.493 4.813 4.320 -0.000 0.000 0.236 226 A C 0.390 178.065 177.584 0.151 0.000 1.062 226 A CA -0.161 51.986 52.037 0.183 0.000 0.760 226 A CB 0.084 19.218 19.000 0.223 0.000 0.995 226 A HN 0.568 nan 8.150 nan 0.000 0.501 227 R N 0.187 120.753 120.500 0.109 0.000 2.837 227 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 227 R C -1.168 175.247 176.300 0.191 0.000 0.993 227 R CA -0.728 55.454 56.100 0.138 0.000 0.931 227 R CB 2.071 32.435 30.300 0.107 0.000 1.206 227 R HN 0.765 nan 8.270 nan 0.000 0.474 228 V N -1.952 118.107 119.914 0.242 0.000 2.876 228 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 228 V C -0.165 176.061 176.094 0.220 0.000 1.085 228 V CA -1.250 61.184 62.300 0.224 0.000 0.945 228 V CB 1.828 33.705 31.823 0.089 0.000 1.017 228 V HN 0.900 nan 8.190 nan 0.000 0.428 229 A N 3.046 125.927 122.820 0.102 0.000 2.404 229 A HA 0.684 5.004 4.320 -0.000 0.000 0.273 229 A C 0.648 178.152 177.584 -0.132 0.000 1.144 229 A CA 0.449 52.352 52.037 -0.223 0.000 0.806 229 A CB -0.487 18.353 19.000 -0.267 0.000 1.080 229 A HN 1.452 nan 8.150 nan 0.000 0.509 236 F N 3.026 122.986 119.950 0.017 0.000 2.334 236 F HA 0.651 5.178 4.527 -0.000 0.000 0.367 236 F C 0.891 176.707 175.800 0.026 0.000 1.115 236 F CA -0.380 57.633 58.000 0.021 0.000 1.116 236 F CB 0.922 39.938 39.000 0.027 0.000 1.230 236 F HN 0.463 nan 8.300 nan 0.000 0.484 237 G N 2.000 110.902 108.800 0.170 0.000 2.425 237 G HA2 0.302 4.262 3.960 -0.000 0.000 0.302 237 G HA3 0.302 4.262 3.960 -0.000 0.000 0.302 237 G C -0.829 174.146 174.900 0.126 0.000 1.159 237 G CA -0.709 44.461 45.100 0.116 0.000 0.865 237 G HN 0.379 nan 8.290 nan 0.000 0.515 238 D N 1.089 121.551 120.400 0.103 0.000 2.383 238 D HA 0.093 4.732 4.640 -0.000 0.000 0.252 238 D C 1.692 178.027 176.300 0.057 0.000 1.166 238 D CA -0.403 53.661 54.000 0.106 0.000 0.879 238 D CB 1.913 42.784 40.800 0.118 0.000 1.164 238 D HN -0.005 nan 8.370 nan 0.000 0.462 239 V N 1.938 121.869 119.914 0.029 0.000 2.392 239 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 239 V C 1.250 177.110 176.094 -0.389 0.000 1.059 239 V CA 1.339 63.531 62.300 -0.182 0.000 1.051 239 V CB -0.335 31.345 31.823 -0.238 0.000 0.658 239 V HN 0.672 nan 8.190 nan 0.000 0.455 240 W N -0.116 121.190 121.300 0.010 0.000 3.388 240 W HA 0.534 5.193 4.660 -0.000 0.000 0.324 240 W C 1.495 178.010 176.519 -0.007 0.000 1.250 240 W CA 0.548 57.888 57.345 -0.009 0.000 1.809 240 W CB -0.561 28.897 29.460 -0.004 0.000 1.083 240 W HN 0.393 nan 8.180 nan 0.000 0.685 241 G N 2.405 111.273 108.800 0.112 0.000 2.578 241 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.275 241 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.275 241 G C -1.724 173.225 174.900 0.081 0.000 1.271 241 G CA 0.161 45.305 45.100 0.073 0.000 0.941 241 G HN 0.060 nan 8.290 nan 0.000 0.564 242 P HA 0.273 nan 4.420 nan 0.000 0.263 242 P C -0.452 176.816 177.300 -0.053 0.000 1.448 242 P CA 0.058 63.161 63.100 0.005 0.000 0.983 242 P CB 0.267 31.964 31.700 -0.005 0.000 1.481 243 D N -0.142 120.250 120.400 -0.013 0.000 2.387 243 D HA 0.331 4.971 4.640 -0.000 0.000 0.251 243 D C 0.068 176.311 176.300 -0.094 0.000 1.141 243 D CA -0.438 53.529 54.000 -0.055 0.000 0.987 243 D CB 1.509 42.333 40.800 0.039 0.000 1.116 243 D HN -0.191 nan 8.370 nan 0.000 0.491 244 V N 0.622 120.445 119.914 -0.150 0.000 2.735 244 V HA 0.511 4.631 4.120 -0.000 0.000 0.310 244 V C -1.237 174.878 176.094 0.035 0.000 1.061 244 V CA -0.894 61.331 62.300 -0.124 0.000 0.913 244 V CB 2.356 33.948 31.823 -0.385 0.000 1.005 244 V HN 0.610 nan 8.190 nan 0.000 0.428 245 W N 5.088 126.316 121.300 -0.119 0.000 3.022 245 W HA 0.807 5.467 4.660 -0.000 0.000 0.335 245 W C -2.174 174.269 176.519 -0.128 0.000 1.133 245 W CA -0.568 56.707 57.345 -0.118 0.000 1.219 245 W CB 1.639 31.037 29.460 -0.104 0.000 1.409 245 W HN 0.435 nan 8.180 nan 0.000 0.507 246 L N 4.831 125.449 121.223 -1.008 0.000 2.370 246 L HA 1.014 5.354 4.340 -0.000 0.000 0.266 246 L C 0.264 176.044 176.870 -1.816 0.000 1.002 246 L CA -0.433 53.781 54.840 -1.043 0.000 0.818 246 L CB 2.355 44.075 42.059 -0.566 0.000 1.325 246 L HN 0.644 nan 8.230 nan 0.000 0.418 247 G N 0.294 108.312 108.800 -1.304 0.000 2.547 247 G HA2 0.332 4.291 3.960 -0.000 0.000 0.291 247 G HA3 0.332 4.291 3.960 -0.000 0.000 0.291 247 G C -2.466 172.288 174.900 -0.244 0.000 1.471 247 G CA -0.560 44.023 45.100 -0.861 0.000 0.798 247 G HN 0.318 nan 8.290 nan 0.000 0.504 248 Y N 1.329 121.554 120.300 -0.125 0.000 2.383 248 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 248 Y C -0.564 175.390 175.900 0.091 0.000 0.986 248 Y CA -0.617 57.475 58.100 -0.014 0.000 1.175 248 Y CB 1.223 39.672 38.460 -0.017 0.000 1.152 248 Y HN 0.326 nan 8.280 nan 0.000 0.511 249 V N 5.968 125.490 119.914 -0.654 0.000 2.487 249 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 249 V C 0.011 175.662 176.094 -0.738 0.000 1.028 249 V CA -1.117 60.875 62.300 -0.513 0.000 0.860 249 V CB 1.555 33.265 31.823 -0.188 0.000 0.991 249 V HN 0.851 nan 8.190 nan 0.000 0.427 250 S N 2.515 117.884 115.700 -0.552 0.000 2.626 250 S HA -0.041 4.429 4.470 -0.000 0.000 0.303 250 S C 0.781 175.313 174.600 -0.113 0.000 1.256 250 S CA -0.092 57.962 58.200 -0.242 0.000 1.069 250 S CB 0.114 63.315 63.200 0.002 0.000 0.807 250 S HN 0.761 nan 8.310 nan 0.000 0.500 251 D N 2.751 123.127 120.400 -0.039 0.000 2.336 251 D HA 0.056 4.695 4.640 -0.000 0.000 0.229 251 D C 0.312 176.640 176.300 0.046 0.000 1.061 251 D CA 0.188 54.192 54.000 0.007 0.000 0.875 251 D CB -0.339 40.478 40.800 0.028 0.000 0.904 251 D HN 0.517 nan 8.370 nan 0.000 0.525 252 N N 1.972 120.716 118.700 0.073 0.000 2.411 252 N HA -0.048 4.691 4.740 -0.000 0.000 0.265 252 N C -1.515 174.038 175.510 0.071 0.000 1.266 252 N CA -0.876 52.225 53.050 0.085 0.000 0.889 252 N CB 1.285 39.840 38.487 0.114 0.000 1.069 252 N HN 0.007 nan 8.380 nan 0.000 0.476 253 P HA 0.020 nan 4.420 nan 0.000 0.230 253 P C -0.728 176.599 177.300 0.046 0.000 1.158 253 P CA 0.923 64.050 63.100 0.046 0.000 0.769 253 P CB 0.401 32.123 31.700 0.036 0.000 0.807 254 D N 0.678 121.107 120.400 0.049 0.000 2.517 254 D HA 0.260 4.899 4.640 -0.000 0.000 0.301 254 D C -2.455 173.871 176.300 0.043 0.000 1.202 254 D CA -1.535 52.488 54.000 0.038 0.000 0.910 254 D CB 0.539 41.356 40.800 0.028 0.000 1.021 254 D HN 0.149 nan 8.370 nan 0.000 0.499 255 P HA 0.041 nan 4.420 nan 0.000 0.266 255 P C -0.248 177.025 177.300 -0.046 0.000 1.195 255 P CA 0.025 63.184 63.100 0.098 0.000 0.768 255 P CB 0.813 32.630 31.700 0.195 0.000 0.838 256 S N 1.469 117.079 115.700 -0.149 0.000 2.614 256 S HA 0.258 4.728 4.470 -0.000 0.000 0.288 256 S C 0.912 175.103 174.600 -0.682 0.000 1.137 256 S CA -0.720 57.302 58.200 -0.297 0.000 0.992 256 S CB 0.852 63.984 63.200 -0.114 0.000 1.026 256 S HN 0.252 nan 8.310 nan 0.000 0.486 257 V N 2.816 122.266 119.914 -0.773 0.000 2.867 257 V HA 0.011 4.131 4.120 -0.000 0.000 0.260 257 V C 1.369 177.346 176.094 -0.194 0.000 1.099 257 V CA 1.843 63.650 62.300 -0.822 0.000 1.122 257 V CB -0.851 30.510 31.823 -0.769 0.000 0.708 257 V HN 0.880 nan 8.190 nan 0.000 0.490 258 E N 0.566 120.714 120.200 -0.087 0.000 2.478 258 E HA 0.086 4.435 4.350 -0.000 0.000 0.194 258 E C 0.915 177.653 176.600 0.229 0.000 1.045 258 E CA 0.123 56.613 56.400 0.151 0.000 0.868 258 E CB 0.271 30.016 29.700 0.074 0.000 0.885 258 E HN 0.831 nan 8.360 nan 0.000 0.505 259 E N 2.199 122.427 120.200 0.047 0.000 2.200 259 E HA 0.137 4.486 4.350 -0.000 0.000 0.283 259 E C -2.511 173.675 176.600 -0.690 0.000 1.015 259 E CA -2.876 53.419 56.400 -0.175 0.000 0.819 259 E CB 0.837 30.536 29.700 -0.001 0.000 1.081 259 E HN -0.238 nan 8.360 nan 0.000 0.397 260 P HA -0.071 nan 4.420 nan 0.000 0.260 260 P C -1.146 175.643 177.300 -0.852 0.000 1.172 260 P CA 0.488 62.295 63.100 -2.154 0.000 0.760 260 P CB 0.767 31.116 31.700 -2.253 0.000 0.773 261 S N 2.688 118.120 115.700 -0.445 0.000 2.595 261 S HA 0.306 4.776 4.470 -0.000 0.000 0.270 261 S C 0.184 174.900 174.600 0.193 0.000 1.145 261 S CA -0.642 57.569 58.200 0.019 0.000 0.825 261 S CB 0.009 63.003 63.200 -0.344 0.000 1.107 261 S HN 0.257 nan 8.310 nan 0.000 0.461 262 F N 2.828 122.818 119.950 0.067 0.000 2.126 262 F HA 0.365 4.892 4.527 -0.000 0.000 0.299 262 F C 0.929 176.689 175.800 -0.066 0.000 1.096 262 F CA 2.149 60.200 58.000 0.086 0.000 1.255 262 F CB -0.330 38.749 39.000 0.132 0.000 0.997 262 F HN 0.796 nan 8.300 nan 0.000 0.479 263 G N -2.237 106.315 108.800 -0.413 0.000 2.559 263 G HA2 0.473 4.433 3.960 -0.000 0.000 0.291 263 G HA3 0.473 4.433 3.960 -0.000 0.000 0.291 263 G C -2.362 172.271 174.900 -0.445 0.000 1.424 263 G CA -0.657 44.158 45.100 -0.474 0.000 0.786 263 G HN 0.018 nan 8.290 nan 0.000 0.485 264 Y N -1.094 119.383 120.300 0.296 0.000 2.571 264 Y HA 0.554 5.103 4.550 -0.000 0.000 0.341 264 Y C 0.167 176.317 175.900 0.416 0.000 1.076 264 Y CA -0.747 57.564 58.100 0.351 0.000 1.029 264 Y CB 2.554 41.226 38.460 0.354 0.000 1.308 264 Y HN 0.460 nan 8.280 nan 0.000 0.461 265 T N 2.994 117.872 114.554 0.539 0.000 2.747 265 T HA 0.225 4.574 4.350 -0.000 0.000 0.301 265 T C -0.887 174.010 174.700 0.328 0.000 0.952 265 T CA -0.302 62.021 62.100 0.371 0.000 0.983 265 T CB -0.611 68.471 68.868 0.357 0.000 0.930 265 T HN 0.195 nan 8.240 nan 0.000 0.494 266 Y N 3.255 123.542 120.300 -0.021 0.000 2.496 266 Y HA 0.302 4.851 4.550 -0.000 0.000 0.334 266 Y C 0.713 176.528 175.900 -0.142 0.000 1.080 266 Y CA -0.727 57.272 58.100 -0.168 0.000 1.355 266 Y CB 0.341 38.551 38.460 -0.416 0.000 1.193 266 Y HN 0.556 nan 8.280 nan 0.000 0.523 267 Q N 3.058 122.824 119.800 -0.056 0.000 2.331 267 Q HA 0.469 4.809 4.340 -0.000 0.000 0.272 267 Q C -1.259 174.615 176.000 -0.209 0.000 1.062 267 Q CA -0.899 54.843 55.803 -0.103 0.000 0.806 267 Q CB 1.510 30.223 28.738 -0.042 0.000 1.312 267 Q HN 0.475 nan 8.270 nan 0.000 0.431 268 I N 2.822 123.171 120.570 -0.369 0.000 2.618 268 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 268 I C 0.665 176.597 176.117 -0.308 0.000 1.146 268 I CA 0.525 61.528 61.300 -0.494 0.000 1.425 268 I CB 0.526 37.984 38.000 -0.904 0.000 1.383 268 I HN 0.815 nan 8.210 nan 0.000 0.562 269 E N 4.035 124.134 120.200 -0.170 0.000 2.465 269 E HA 0.191 4.541 4.350 -0.000 0.000 0.260 269 E C 1.120 177.744 176.600 0.040 0.000 0.980 269 E CA 0.935 57.301 56.400 -0.058 0.000 0.927 269 E CB 0.305 29.980 29.700 -0.042 0.000 0.934 269 E HN 0.863 nan 8.360 nan 0.000 0.459 270 G N 3.692 112.537 108.800 0.075 0.000 2.199 270 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 270 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 270 G C -0.035 174.981 174.900 0.194 0.000 0.982 270 G CA 0.261 45.434 45.100 0.123 0.000 0.632 270 G HN 0.761 nan 8.290 nan 0.000 0.529 271 H N 2.017 121.090 119.070 0.006 0.000 2.562 271 H HA 0.336 4.892 4.556 -0.000 0.000 0.352 271 H C -2.002 173.327 175.328 0.002 0.000 1.125 271 H CA -1.069 54.985 56.048 0.010 0.000 1.379 271 H CB 1.552 31.317 29.762 0.005 0.000 1.464 271 H HN 0.204 nan 8.280 nan 0.000 0.563 272 P HA 0.151 nan 4.420 nan 0.000 0.278 272 P C -0.707 176.548 177.300 -0.076 0.000 1.238 272 P CA -0.164 62.924 63.100 -0.021 0.000 0.794 272 P CB 1.342 33.026 31.700 -0.026 0.000 0.955 273 L N 2.072 123.181 121.223 -0.190 0.000 2.346 273 L HA 0.553 4.892 4.340 -0.000 0.000 0.274 273 L C -0.255 176.573 176.870 -0.069 0.000 1.007 273 L CA -1.218 53.547 54.840 -0.126 0.000 0.818 273 L CB 2.329 44.275 42.059 -0.188 0.000 1.284 273 L HN 0.090 nan 8.230 nan 0.000 0.424 274 V N 1.834 121.744 119.914 -0.006 0.000 2.487 274 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 274 V C -0.253 175.891 176.094 0.083 0.000 1.028 274 V CA -0.748 61.578 62.300 0.042 0.000 0.860 274 V CB 1.855 33.703 31.823 0.041 0.000 0.991 274 V HN 0.718 nan 8.190 nan 0.000 0.427 275 E N 2.064 122.333 120.200 0.116 0.000 2.318 275 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 275 E C -0.216 176.482 176.600 0.164 0.000 1.069 275 E CA -0.719 55.753 56.400 0.120 0.000 0.893 275 E CB 1.875 31.642 29.700 0.112 0.000 1.076 275 E HN 0.660 nan 8.360 nan 0.000 0.414 276 V N 0.138 120.123 119.914 0.119 0.000 2.901 276 V HA 0.136 4.255 4.120 -0.000 0.000 0.307 276 V C -2.021 174.090 176.094 0.029 0.000 1.084 276 V CA -1.345 61.009 62.300 0.090 0.000 1.184 276 V CB -0.335 31.531 31.823 0.072 0.000 0.941 276 V HN 0.568 nan 8.190 nan 0.000 0.493 277 P HA 0.396 nan 4.420 nan 0.000 0.276 277 P C -1.353 176.016 177.300 0.116 0.000 1.244 277 P CA -0.127 62.773 63.100 -0.332 0.000 0.801 277 P CB 0.729 31.896 31.700 -0.889 0.000 1.006 278 Y N -1.496 118.855 120.300 0.084 0.000 2.536 278 Y HA 0.559 5.109 4.550 -0.000 0.000 0.347 278 Y C -0.767 175.161 175.900 0.048 0.000 1.000 278 Y CA -1.623 56.565 58.100 0.147 0.000 1.051 278 Y CB 1.168 39.650 38.460 0.036 0.000 1.259 278 Y HN 0.459 nan 8.280 nan 0.000 0.468 279 W N 4.902 126.037 121.300 -0.275 0.000 2.316 279 W HA 0.297 4.957 4.660 -0.000 0.000 0.311 279 W C -1.298 175.052 176.519 -0.281 0.000 1.217 279 W CA -0.198 56.660 57.345 -0.812 0.000 1.199 279 W CB 1.481 30.265 29.460 -1.128 0.000 1.202 279 W HN 0.799 nan 8.180 nan 0.000 0.528 280 D N 4.727 124.441 120.400 -1.143 0.000 2.427 280 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 280 D C 0.575 176.128 176.300 -1.244 0.000 1.076 280 D CA -0.144 53.374 54.000 -0.803 0.000 0.849 280 D CB 0.729 41.222 40.800 -0.512 0.000 1.052 280 D HN 0.489 nan 8.370 nan 0.000 0.515 281 N N 3.301 121.565 118.700 -0.726 0.000 2.459 281 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 281 N C 0.866 176.251 175.510 -0.209 0.000 1.046 281 N CA 1.043 53.915 53.050 -0.297 0.000 0.904 281 N CB 0.177 38.738 38.487 0.123 0.000 0.964 281 N HN 0.403 nan 8.380 nan 0.000 0.444 282 N N -0.562 118.003 118.700 -0.225 0.000 2.173 282 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 282 N C 1.416 176.819 175.510 -0.179 0.000 1.025 282 N CA 1.101 54.063 53.050 -0.147 0.000 0.852 282 N CB -0.083 38.339 38.487 -0.109 0.000 0.998 282 N HN 0.204 nan 8.380 nan 0.000 0.427 283 A N 0.720 123.378 122.820 -0.269 0.000 2.123 283 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 283 A C 0.226 177.616 177.584 -0.323 0.000 1.152 283 A CA 0.379 52.261 52.037 -0.259 0.000 0.728 283 A CB 0.104 18.943 19.000 -0.268 0.000 0.814 283 A HN 0.048 nan 8.150 nan 0.000 0.464 284 K N 0.281 120.376 120.400 -0.508 0.000 3.257 284 K HA -0.124 4.196 4.320 -0.000 0.000 0.270 284 K C -0.686 175.566 176.600 -0.580 0.000 0.984 284 K CA 1.067 57.036 56.287 -0.529 0.000 0.739 284 K CB -2.244 30.226 32.500 -0.050 0.000 1.351 284 K HN 0.497 nan 8.250 nan 0.000 0.463 285 S N -0.995 114.094 115.700 -1.018 0.000 2.579 285 S HA 0.553 5.022 4.470 -0.000 0.000 0.272 285 S C -0.772 173.421 174.600 -0.677 0.000 1.141 285 S CA -0.970 56.913 58.200 -0.528 0.000 0.843 285 S CB 1.153 64.188 63.200 -0.276 0.000 1.122 285 S HN 0.314 nan 8.310 nan 0.000 0.468 286 W N 2.189 123.424 121.300 -0.108 0.000 2.316 286 W HA 0.578 5.238 4.660 -0.000 0.000 0.311 286 W C -0.388 175.950 176.519 -0.302 0.000 1.217 286 W CA -0.455 56.803 57.345 -0.144 0.000 1.199 286 W CB 0.536 29.990 29.460 -0.010 0.000 1.202 286 W HN 0.265 nan 8.180 nan 0.000 0.528 287 I N 4.282 124.613 120.570 -0.397 0.000 2.406 287 I HA 0.237 4.406 4.170 -0.000 0.000 0.290 287 I C -1.103 174.779 176.117 -0.393 0.000 0.999 287 I CA -1.756 59.270 61.300 -0.456 0.000 1.124 287 I CB 0.918 38.347 38.000 -0.951 0.000 1.289 287 I HN 0.317 nan 8.210 nan 0.000 0.441 288 Y N 3.333 123.584 120.300 -0.082 0.000 2.334 288 Y HA 0.561 5.111 4.550 -0.000 0.000 0.336 288 Y C 1.051 176.958 175.900 0.012 0.000 0.960 288 Y CA -0.765 57.331 58.100 -0.005 0.000 1.164 288 Y CB 1.760 40.220 38.460 0.000 0.000 1.155 288 Y HN 0.669 nan 8.280 nan 0.000 0.478 289 G N 2.200 111.110 108.800 0.184 0.000 2.406 289 G HA2 0.452 4.412 3.960 -0.000 0.000 0.251 289 G HA3 0.452 4.412 3.960 -0.000 0.000 0.251 289 G C -0.993 173.966 174.900 0.098 0.000 1.271 289 G CA -0.282 44.899 45.100 0.134 0.000 0.859 289 G HN 0.449 nan 8.290 nan 0.000 0.540 290 V N 1.441 121.387 119.914 0.054 0.000 2.577 290 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 290 V C -0.087 175.997 176.094 -0.017 0.000 1.042 290 V CA -0.752 61.551 62.300 0.006 0.000 0.872 290 V CB 1.935 33.752 31.823 -0.010 0.000 0.998 290 V HN 0.755 nan 8.190 nan 0.000 0.423 291 S N 2.647 118.298 115.700 -0.080 0.000 2.521 291 S HA 0.656 5.126 4.470 -0.000 0.000 0.295 291 S C -1.050 173.464 174.600 -0.144 0.000 1.098 291 S CA -0.464 57.675 58.200 -0.102 0.000 0.999 291 S CB 1.629 64.720 63.200 -0.183 0.000 1.034 291 S HN 0.874 nan 8.310 nan 0.000 0.483 292 D N 2.105 122.557 120.400 0.087 0.000 2.668 292 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 292 D C -1.599 174.862 176.300 0.268 0.000 1.268 292 D CA -0.306 53.820 54.000 0.209 0.000 0.842 292 D CB 0.398 41.234 40.800 0.060 0.000 1.399 292 D HN 0.303 nan 8.370 nan 0.000 0.530 293 D N 1.752 122.418 120.400 0.445 0.000 2.317 293 D HA 0.337 4.976 4.640 -0.000 0.000 0.252 293 D C 0.272 176.572 176.300 0.000 0.000 1.174 293 D CA 0.081 54.185 54.000 0.173 0.000 0.866 293 D CB 0.825 41.733 40.800 0.180 0.000 1.127 293 D HN 0.529 nan 8.370 nan 0.000 0.467 294 N N -0.712 118.013 118.700 0.041 0.000 2.710 294 N HA 0.526 5.266 4.740 -0.000 0.000 0.257 294 N C -1.588 173.961 175.510 0.066 0.000 1.327 294 N CA -0.871 52.199 53.050 0.033 0.000 0.861 294 N CB 2.184 40.700 38.487 0.047 0.000 1.532 294 N HN 0.055 nan 8.380 nan 0.000 0.499 295 T N 0.390 114.978 114.554 0.058 0.000 3.032 295 T HA 0.539 4.889 4.350 -0.000 0.000 0.312 295 T C -3.057 171.615 174.700 -0.048 0.000 1.078 295 T CA -1.374 60.735 62.100 0.014 0.000 1.028 295 T CB 1.227 70.103 68.868 0.014 0.000 1.091 295 T HN 0.441 nan 8.240 nan 0.000 0.457 296 P HA 0.479 nan 4.420 nan 0.000 0.268 296 P C -1.522 175.594 177.300 -0.306 0.000 1.205 296 P CA -0.248 62.650 63.100 -0.337 0.000 0.771 296 P CB 0.583 31.763 31.700 -0.867 0.000 0.858 297 A N 3.659 126.389 122.820 -0.151 0.000 2.398 297 A HA 0.497 4.817 4.320 -0.000 0.000 0.301 297 A C -1.109 176.478 177.584 0.005 0.000 1.041 297 A CA -0.775 51.136 52.037 -0.210 0.000 0.711 297 A CB 0.870 19.478 19.000 -0.653 0.000 1.240 297 A HN 0.581 nan 8.150 nan 0.000 0.420 298 L N 3.284 124.460 121.223 -0.079 0.000 2.283 298 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 298 L C 1.183 177.894 176.870 -0.265 0.000 1.073 298 L CA 0.108 54.792 54.840 -0.261 0.000 0.822 298 L CB 1.222 43.117 42.059 -0.273 0.000 1.186 298 L HN 0.950 nan 8.230 nan 0.000 0.436 299 S N 2.101 117.657 115.700 -0.239 0.000 2.499 299 S HA 0.315 4.785 4.470 -0.000 0.000 0.225 299 S C 0.675 175.269 174.600 -0.010 0.000 1.050 299 S CA 0.162 58.297 58.200 -0.107 0.000 0.928 299 S CB 0.560 63.855 63.200 0.158 0.000 0.803 299 S HN 0.631 nan 8.310 nan 0.000 0.506 303 A N 0.652 123.477 122.820 0.008 0.000 2.259 303 A HA 0.599 4.919 4.320 -0.000 0.000 0.208 303 A C 0.921 178.626 177.584 0.201 0.000 1.201 303 A CA 0.897 52.973 52.037 0.065 0.000 0.824 303 A CB -0.382 18.764 19.000 0.243 0.000 0.838 303 A HN 0.290 nan 8.150 nan 0.000 0.485 304 G N -2.128 106.862 108.800 0.318 0.000 2.574 304 G HA2 0.526 4.485 3.960 -0.000 0.000 0.299 304 G HA3 0.526 4.485 3.960 -0.000 0.000 0.299 304 G C -1.668 173.358 174.900 0.209 0.000 1.298 304 G CA -0.564 44.636 45.100 0.168 0.000 0.952 304 G HN 0.214 nan 8.290 nan 0.000 0.477 305 Y N 0.621 120.628 120.300 -0.488 0.000 2.399 305 Y HA 0.544 5.094 4.550 -0.000 0.000 0.327 305 Y C -1.651 173.856 175.900 -0.655 0.000 1.111 305 Y CA -0.970 56.851 58.100 -0.465 0.000 1.047 305 Y CB 1.995 40.234 38.460 -0.368 0.000 1.259 305 Y HN 0.600 nan 8.280 nan 0.000 0.434 306 L N 7.366 128.066 121.223 -0.871 0.000 2.296 306 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 306 L C -1.247 175.391 176.870 -0.387 0.000 1.023 306 L CA -0.318 54.214 54.840 -0.513 0.000 0.812 306 L CB 0.895 42.596 42.059 -0.596 0.000 1.223 306 L HN 0.618 nan 8.230 nan 0.000 0.421 307 I N 5.201 125.678 120.570 -0.154 0.000 2.347 307 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 307 I C -0.029 175.994 176.117 -0.157 0.000 1.058 307 I CA -0.395 60.829 61.300 -0.127 0.000 1.202 307 I CB 0.620 38.552 38.000 -0.113 0.000 1.386 307 I HN 0.595 nan 8.210 nan 0.000 0.475 308 E N 5.259 125.381 120.200 -0.129 0.000 2.354 308 E HA 0.099 4.449 4.350 -0.000 0.000 0.269 308 E C -0.338 176.192 176.600 -0.117 0.000 1.036 308 E CA -0.266 56.075 56.400 -0.098 0.000 0.876 308 E CB 0.608 30.272 29.700 -0.060 0.000 1.009 308 E HN 0.469 nan 8.360 nan 0.000 0.416 309 D N 0.648 120.986 120.400 -0.104 0.000 3.076 309 D HA -0.246 4.394 4.640 -0.000 0.000 0.218 309 D C 0.863 177.076 176.300 -0.145 0.000 1.156 309 D CA 1.009 54.956 54.000 -0.089 0.000 0.921 309 D CB -1.457 39.316 40.800 -0.045 0.000 1.113 309 D HN 0.567 nan 8.370 nan 0.000 0.418 310 A N 0.360 122.996 122.820 -0.306 0.000 1.908 310 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 310 A C 2.325 179.743 177.584 -0.275 0.000 1.181 310 A CA 2.169 53.869 52.037 -0.561 0.000 0.627 310 A CB -0.513 17.714 19.000 -1.289 0.000 0.818 310 A HN 0.425 nan 8.150 nan 0.000 0.445 311 G N -1.240 107.460 108.800 -0.168 0.000 3.141 311 G HA2 0.394 4.354 3.960 -0.000 0.000 0.218 311 G HA3 0.394 4.354 3.960 -0.000 0.000 0.218 311 G C 0.448 175.370 174.900 0.037 0.000 1.170 311 G CA -0.369 44.721 45.100 -0.016 0.000 0.769 311 G HN 0.367 nan 8.290 nan 0.000 0.546 312 L N 0.741 121.976 121.223 0.019 0.000 2.453 312 L HA 0.284 4.624 4.340 -0.000 0.000 0.261 312 L C -1.987 174.927 176.870 0.072 0.000 1.179 312 L CA -1.932 52.934 54.840 0.043 0.000 0.813 312 L CB 1.137 43.211 42.059 0.025 0.000 1.110 312 L HN -0.099 nan 8.230 nan 0.000 0.466 313 P HA 0.009 nan 4.420 nan 0.000 0.268 313 P C -0.157 177.191 177.300 0.080 0.000 1.204 313 P CA 0.019 63.172 63.100 0.089 0.000 0.768 313 P CB 0.900 32.644 31.700 0.073 0.000 0.842 314 A N 3.211 126.087 122.820 0.094 0.000 1.898 314 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 314 A C 1.130 178.753 177.584 0.064 0.000 1.181 314 A CA 1.953 54.041 52.037 0.085 0.000 0.620 314 A CB -0.830 18.229 19.000 0.097 0.000 0.819 314 A HN 0.625 nan 8.150 nan 0.000 0.442 315 A N 0.000 122.856 122.820 0.060 0.000 2.254 315 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 315 A CA 0.000 52.065 52.037 0.046 0.000 0.836 315 A CB 0.000 19.025 19.000 0.042 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486