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 1i5z_1_A DATA FIRST_RESID 6 DATA SEQUENCE QTDPTLEWFL SHCHIHKYPS KSTLIHQGEK AETLYYIVKG SVAVLIKDEE DATA SEQUENCE GKEMILSYLN QGDFIGELGL FEEGQERSAW VRAKTACEVA EISYKKFRQL DATA SEQUENCE IQVNPDILMR LSAQMARRLQ VTSEKVGNLA FLDVTGRIAQ TLLNLAKQPD DATA SEQUENCE AMTHPDGMQI KITRQEIGQI VGCSRETVGR ILKMLEDQNL ISAHGKTIVV DATA SEQUENCE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.053 176.000 0.089 0.000 1.003 6 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 6 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 7 T N 0.333 114.937 114.554 0.083 0.000 2.718 7 T HA 0.525 4.875 4.350 0.000 0.000 0.306 7 T C -2.150 172.601 174.700 0.084 0.000 1.485 7 T CA 0.173 62.331 62.100 0.096 0.000 0.997 7 T CB 1.654 70.577 68.868 0.091 0.000 1.504 7 T HN 0.463 nan 8.240 nan 0.000 0.497 8 D N -0.010 120.446 120.400 0.094 0.000 2.677 8 D HA 0.516 5.156 4.640 0.000 0.000 0.298 8 D C -2.378 173.984 176.300 0.102 0.000 1.250 8 D CA -1.210 52.842 54.000 0.087 0.000 0.888 8 D CB 0.615 41.467 40.800 0.086 0.000 1.397 8 D HN 0.234 nan 8.370 nan 0.000 0.461 9 P HA -0.083 nan 4.420 nan 0.000 0.218 9 P C 1.024 178.432 177.300 0.180 0.000 1.148 9 P CA 1.529 64.695 63.100 0.109 0.000 0.822 9 P CB 0.082 31.821 31.700 0.064 0.000 0.784 10 T N -0.480 114.177 114.554 0.171 0.000 2.737 10 T HA -0.070 4.280 4.350 0.000 0.000 0.265 10 T C 1.718 176.660 174.700 0.403 0.000 1.038 10 T CA 1.052 63.311 62.100 0.266 0.000 1.144 10 T CB -0.849 68.126 68.868 0.178 0.000 0.866 10 T HN 0.059 nan 8.240 nan 0.000 0.434 11 L N 0.764 122.150 121.223 0.272 0.000 2.093 11 L HA -0.057 4.283 4.340 0.000 0.000 0.208 11 L C 2.835 179.839 176.870 0.222 0.000 1.085 11 L CA 1.015 56.005 54.840 0.250 0.000 0.755 11 L CB -0.446 41.696 42.059 0.138 0.000 0.904 11 L HN 0.148 nan 8.230 nan 0.000 0.435 12 E N -0.669 119.638 120.200 0.179 0.000 2.152 12 E HA -0.239 4.111 4.350 0.000 0.000 0.192 12 E C 1.736 178.423 176.600 0.145 0.000 0.983 12 E CA 0.995 57.459 56.400 0.107 0.000 0.818 12 E CB -0.285 29.468 29.700 0.089 0.000 0.758 12 E HN 0.587 nan 8.360 nan 0.000 0.467 13 W N 1.360 122.708 121.300 0.080 0.000 2.355 13 W HA -0.237 4.422 4.660 -0.000 0.000 0.309 13 W C 2.135 178.787 176.519 0.222 0.000 1.206 13 W CA 1.730 59.142 57.345 0.112 0.000 1.284 13 W CB -0.868 28.674 29.460 0.137 0.000 1.145 13 W HN 0.078 nan 8.180 nan 0.000 0.502 14 F N 1.020 120.919 119.950 -0.085 0.000 2.069 14 F HA -0.236 4.291 4.527 0.000 0.000 0.298 14 F C 2.071 177.767 175.800 -0.173 0.000 1.113 14 F CA 2.512 60.334 58.000 -0.297 0.000 1.214 14 F CB -0.699 38.270 39.000 -0.051 0.000 0.978 14 F HN -0.132 nan 8.300 nan 0.000 0.474 15 L N 0.730 121.586 121.223 -0.611 0.000 2.187 15 L HA -0.213 4.127 4.340 0.000 0.000 0.213 15 L C 2.662 179.261 176.870 -0.452 0.000 1.100 15 L CA 1.362 55.797 54.840 -0.675 0.000 0.765 15 L CB -0.981 40.858 42.059 -0.367 0.000 0.904 15 L HN 0.408 nan 8.230 nan 0.000 0.437 16 S N -2.080 113.407 115.700 -0.355 0.000 2.507 16 S HA -0.142 4.328 4.470 0.000 0.000 0.235 16 S C 1.580 175.880 174.600 -0.500 0.000 0.988 16 S CA 0.550 58.530 58.200 -0.366 0.000 0.944 16 S CB -0.446 62.564 63.200 -0.316 0.000 0.762 16 S HN 0.494 nan 8.310 nan 0.000 0.526 17 H N -0.408 118.415 119.070 -0.412 0.000 2.551 17 H HA 0.367 4.923 4.556 0.000 0.000 0.271 17 H C 0.118 175.217 175.328 -0.381 0.000 0.984 17 H CA -0.171 55.657 56.048 -0.367 0.000 1.164 17 H CB 0.123 29.663 29.762 -0.369 0.000 1.437 17 H HN 0.438 nan 8.280 nan 0.000 0.550 18 C N 0.895 119.977 119.300 -0.363 0.000 2.399 18 C HA 0.380 4.840 4.460 0.000 0.000 0.348 18 C C 0.573 175.354 174.990 -0.349 0.000 1.183 18 C CA -0.808 58.012 59.018 -0.331 0.000 2.023 18 C CB 1.794 29.308 27.740 -0.375 0.000 2.361 18 C HN 0.433 nan 8.230 nan 0.000 0.521 19 H N 1.328 120.313 119.070 -0.142 0.000 2.463 19 H HA 0.487 5.043 4.556 -0.000 0.000 0.332 19 H C -0.319 174.833 175.328 -0.294 0.000 1.127 19 H CA -0.224 55.699 56.048 -0.209 0.000 1.238 19 H CB 1.198 30.856 29.762 -0.174 0.000 1.478 19 H HN 0.363 nan 8.280 nan 0.000 0.499 20 I N 3.966 124.409 120.570 -0.212 0.000 2.392 20 I HA 0.174 4.344 4.170 0.000 0.000 0.295 20 I C 0.489 176.371 176.117 -0.392 0.000 0.985 20 I CA -0.326 60.860 61.300 -0.190 0.000 1.221 20 I CB 0.864 38.813 38.000 -0.084 0.000 1.366 20 I HN 0.446 nan 8.210 nan 0.000 0.467 21 H N 4.809 123.933 119.070 0.092 0.000 2.690 21 H HA 0.471 5.027 4.556 0.000 0.000 0.368 21 H C -0.618 174.678 175.328 -0.055 0.000 1.150 21 H CA -0.782 55.257 56.048 -0.015 0.000 1.174 21 H CB 2.565 32.323 29.762 -0.006 0.000 1.684 21 H HN 0.379 nan 8.280 nan 0.000 0.538 22 K N 2.136 122.484 120.400 -0.087 0.000 2.138 22 K HA 0.399 4.719 4.320 0.000 0.000 0.263 22 K C -1.140 175.277 176.600 -0.305 0.000 0.965 22 K CA -0.619 55.622 56.287 -0.078 0.000 0.868 22 K CB 1.533 34.009 32.500 -0.040 0.000 1.083 22 K HN 0.422 nan 8.250 nan 0.000 0.443 23 Y N 1.695 122.022 120.300 0.044 0.000 2.329 23 Y HA 0.254 4.804 4.550 0.000 0.000 0.328 23 Y C -2.329 173.577 175.900 0.009 0.000 0.992 23 Y CA -2.381 55.733 58.100 0.022 0.000 1.151 23 Y CB 1.601 40.064 38.460 0.005 0.000 1.150 23 Y HN 0.441 nan 8.280 nan 0.000 0.450 24 P HA -0.007 nan 4.420 nan 0.000 0.269 24 P C -0.053 177.291 177.300 0.073 0.000 1.215 24 P CA -0.133 63.010 63.100 0.070 0.000 0.780 24 P CB 0.780 32.506 31.700 0.043 0.000 0.898 25 S N 2.408 118.133 115.700 0.042 0.000 2.558 25 S HA -0.017 4.453 4.470 0.000 0.000 0.293 25 S C 0.581 175.195 174.600 0.024 0.000 1.292 25 S CA 0.495 58.711 58.200 0.026 0.000 1.063 25 S CB -0.666 62.540 63.200 0.009 0.000 0.831 25 S HN 0.453 nan 8.310 nan 0.000 0.499 26 K N 0.158 120.567 120.400 0.015 0.000 3.548 26 K HA -0.137 4.183 4.320 0.000 0.000 0.296 26 K C 0.281 176.892 176.600 0.018 0.000 1.324 26 K CA 1.384 57.676 56.287 0.009 0.000 0.976 26 K CB -2.759 29.745 32.500 0.006 0.000 1.294 26 K HN 0.911 nan 8.250 nan 0.000 0.464 27 S N 0.462 116.188 115.700 0.044 0.000 2.584 27 S HA 0.473 4.943 4.470 0.000 0.000 0.273 27 S C 0.269 174.878 174.600 0.014 0.000 1.311 27 S CA -0.321 57.923 58.200 0.073 0.000 1.034 27 S CB 1.664 64.960 63.200 0.161 0.000 0.939 27 S HN 0.116 nan 8.310 nan 0.000 0.513 28 T N 3.605 118.156 114.554 -0.004 0.000 2.771 28 T HA 0.343 4.693 4.350 0.000 0.000 0.291 28 T C 0.854 175.406 174.700 -0.246 0.000 0.954 28 T CA -0.490 61.514 62.100 -0.160 0.000 1.045 28 T CB 0.768 69.477 68.868 -0.265 0.000 0.917 28 T HN 0.479 nan 8.240 nan 0.000 0.484 29 L N 3.493 124.454 121.223 -0.436 0.000 2.168 29 L HA 0.400 4.740 4.340 0.000 0.000 0.203 29 L C 0.559 177.144 176.870 -0.475 0.000 1.078 29 L CA 1.182 55.619 54.840 -0.672 0.000 0.780 29 L CB -0.065 41.422 42.059 -0.954 0.000 0.939 29 L HN 0.591 nan 8.230 nan 0.000 0.451 30 I N -1.166 119.147 120.570 -0.428 0.000 2.533 30 I HA 0.256 4.426 4.170 0.000 0.000 0.290 30 I C -0.769 175.160 176.117 -0.314 0.000 1.056 30 I CA -0.623 60.497 61.300 -0.299 0.000 1.057 30 I CB 1.739 39.582 38.000 -0.262 0.000 1.240 30 I HN 0.020 nan 8.210 nan 0.000 0.423 31 H N 5.238 124.247 119.070 -0.102 0.000 2.459 31 H HA 0.250 4.806 4.556 -0.000 0.000 0.332 31 H C -0.494 174.485 175.328 -0.581 0.000 1.094 31 H CA -0.531 55.392 56.048 -0.208 0.000 1.224 31 H CB 2.026 31.792 29.762 0.006 0.000 1.449 31 H HN 0.566 nan 8.280 nan 0.000 0.484 32 Q N 0.810 119.820 119.800 -1.317 0.000 2.315 32 Q HA 0.128 4.468 4.340 0.000 0.000 0.289 32 Q C 0.736 176.409 176.000 -0.545 0.000 1.044 32 Q CA 1.143 56.294 55.803 -1.088 0.000 0.920 32 Q CB 0.341 27.932 28.738 -1.911 0.000 1.214 32 Q HN 1.054 nan 8.270 nan 0.000 0.392 33 G N 2.970 111.581 108.800 -0.315 0.000 2.258 33 G HA2 -0.259 3.701 3.960 0.000 0.000 0.233 33 G HA3 -0.259 3.701 3.960 0.000 0.000 0.233 33 G C -0.118 174.724 174.900 -0.096 0.000 1.006 33 G CA 0.162 45.164 45.100 -0.164 0.000 0.620 33 G HN 0.654 nan 8.290 nan 0.000 0.511 34 E N 1.123 121.269 120.200 -0.090 0.000 2.418 34 E HA 0.351 4.701 4.350 0.000 0.000 0.261 34 E C 0.324 176.903 176.600 -0.034 0.000 1.070 34 E CA 0.041 56.417 56.400 -0.040 0.000 0.931 34 E CB 0.416 30.112 29.700 -0.006 0.000 0.954 34 E HN 0.316 nan 8.360 nan 0.000 0.439 35 K N 1.179 121.565 120.400 -0.023 0.000 2.379 35 K HA 0.164 4.484 4.320 0.000 0.000 0.284 35 K C -0.591 175.992 176.600 -0.029 0.000 1.044 35 K CA -0.298 55.979 56.287 -0.017 0.000 0.974 35 K CB 0.833 33.324 32.500 -0.015 0.000 0.962 35 K HN 0.427 nan 8.250 nan 0.000 0.474 36 A N 4.132 126.950 122.820 -0.003 0.000 2.376 36 A HA 0.115 4.435 4.320 0.000 0.000 0.298 36 A C 0.015 177.507 177.584 -0.153 0.000 1.271 36 A CA -0.169 51.857 52.037 -0.018 0.000 0.926 36 A CB -0.058 19.030 19.000 0.145 0.000 1.141 36 A HN 0.936 nan 8.150 nan 0.000 0.539 37 E N 1.129 121.032 120.200 -0.494 0.000 2.702 37 E HA 0.107 4.457 4.350 0.000 0.000 0.225 37 E C -0.673 175.301 176.600 -1.043 0.000 0.942 37 E CA 0.117 56.119 56.400 -0.663 0.000 1.210 37 E CB 1.185 30.744 29.700 -0.235 0.000 1.143 37 E HN 0.587 nan 8.360 nan 0.000 0.544 38 T N 1.094 114.975 114.554 -1.122 0.000 2.912 38 T HA 0.465 4.815 4.350 0.000 0.000 0.299 38 T C -1.344 173.023 174.700 -0.556 0.000 1.052 38 T CA -0.602 61.051 62.100 -0.744 0.000 0.996 38 T CB 2.179 70.747 68.868 -0.500 0.000 1.070 38 T HN -0.045 nan 8.240 nan 0.000 0.465 39 L N 2.746 123.800 121.223 -0.280 0.000 2.325 39 L HA 0.731 5.071 4.340 0.000 0.000 0.278 39 L C -1.711 175.050 176.870 -0.182 0.000 1.023 39 L CA -0.438 54.377 54.840 -0.042 0.000 0.811 39 L CB 0.786 42.805 42.059 -0.066 0.000 1.249 39 L HN 0.643 nan 8.230 nan 0.000 0.431 40 Y N 3.495 123.903 120.300 0.180 0.000 2.562 40 Y HA 0.558 5.108 4.550 -0.000 0.000 0.343 40 Y C -1.288 174.783 175.900 0.286 0.000 1.025 40 Y CA -0.341 57.877 58.100 0.198 0.000 1.082 40 Y CB 1.901 40.419 38.460 0.096 0.000 1.264 40 Y HN 0.541 nan 8.280 nan 0.000 0.478 41 Y N 2.128 122.575 120.300 0.246 0.000 2.362 41 Y HA 0.528 5.077 4.550 -0.000 0.000 0.326 41 Y C -1.350 174.575 175.900 0.041 0.000 1.083 41 Y CA -1.117 57.001 58.100 0.029 0.000 1.073 41 Y CB 0.980 39.450 38.460 0.016 0.000 1.211 41 Y HN 0.528 nan 8.280 nan 0.000 0.433 42 I N 7.522 127.848 120.570 -0.407 0.000 2.363 42 I HA 0.069 4.239 4.170 0.000 0.000 0.292 42 I C 0.480 176.478 176.117 -0.198 0.000 1.075 42 I CA -0.037 61.133 61.300 -0.216 0.000 1.333 42 I CB 0.958 38.833 38.000 -0.209 0.000 1.415 42 I HN 0.629 nan 8.210 nan 0.000 0.502 43 V N 5.517 125.463 119.914 0.054 0.000 2.725 43 V HA 0.022 4.142 4.120 0.000 0.000 0.247 43 V C 0.722 176.848 176.094 0.052 0.000 1.058 43 V CA 1.139 63.513 62.300 0.124 0.000 1.080 43 V CB -0.382 31.527 31.823 0.144 0.000 0.713 43 V HN 0.740 nan 8.190 nan 0.000 0.465 44 K N -1.146 119.273 120.400 0.031 0.000 2.557 44 K HA 0.523 4.843 4.320 0.000 0.000 0.261 44 K C -0.369 176.237 176.600 0.010 0.000 0.932 44 K CA 0.273 56.571 56.287 0.019 0.000 0.829 44 K CB 1.878 34.396 32.500 0.031 0.000 1.358 44 K HN 0.322 nan 8.250 nan 0.000 0.430 45 G N 0.968 109.765 108.800 -0.005 0.000 2.549 45 G HA2 -0.011 3.949 3.960 0.000 0.000 0.404 45 G HA3 -0.011 3.949 3.960 0.000 0.000 0.404 45 G C -1.257 173.625 174.900 -0.031 0.000 1.292 45 G CA -0.339 44.754 45.100 -0.011 0.000 0.935 45 G HN 1.190 nan 8.290 nan 0.000 0.512 46 S N -1.734 113.944 115.700 -0.036 0.000 2.564 46 S HA 0.964 5.434 4.470 0.000 0.000 0.274 46 S C -0.257 174.323 174.600 -0.034 0.000 1.124 46 S CA 0.298 58.472 58.200 -0.044 0.000 0.869 46 S CB 1.943 65.100 63.200 -0.072 0.000 1.105 46 S HN 2.435 nan 8.310 nan 0.000 0.472 47 V N -2.042 117.867 119.914 -0.008 0.000 3.160 47 V HA 1.049 5.169 4.120 0.000 0.000 0.310 47 V C -0.446 175.718 176.094 0.117 0.000 1.181 47 V CA -0.902 61.402 62.300 0.008 0.000 1.047 47 V CB 1.146 32.938 31.823 -0.052 0.000 1.068 47 V HN 1.688 nan 8.190 nan 0.000 0.441 48 A N 1.049 123.937 122.820 0.114 0.000 2.355 48 A HA 0.869 5.189 4.320 0.000 0.000 0.317 48 A C -0.847 176.762 177.584 0.042 0.000 1.094 48 A CA -0.698 51.439 52.037 0.167 0.000 0.764 48 A CB 1.783 20.912 19.000 0.215 0.000 1.230 48 A HN 1.391 nan 8.150 nan 0.000 0.448 49 V N 3.253 123.167 119.914 0.000 0.000 2.370 49 V HA 0.543 4.663 4.120 0.000 0.000 0.283 49 V C -0.645 175.452 176.094 0.007 0.000 1.023 49 V CA -0.138 62.164 62.300 0.004 0.000 0.857 49 V CB 0.627 32.445 31.823 -0.009 0.000 0.985 49 V HN 0.733 nan 8.190 nan 0.000 0.443 50 L N 6.116 127.386 121.223 0.078 0.000 2.350 50 L HA 0.740 5.080 4.340 0.000 0.000 0.260 50 L C -0.334 176.678 176.870 0.236 0.000 1.015 50 L CA -0.499 54.396 54.840 0.091 0.000 0.821 50 L CB 2.028 44.107 42.059 0.034 0.000 1.370 50 L HN 0.631 nan 8.230 nan 0.000 0.416 51 I N -2.110 118.567 120.570 0.178 0.000 3.002 51 I HA 0.746 4.916 4.170 0.000 0.000 0.310 51 I C -1.002 175.221 176.117 0.178 0.000 1.087 51 I CA -0.878 60.590 61.300 0.280 0.000 1.017 51 I CB 2.350 40.441 38.000 0.153 0.000 1.226 51 I HN 0.484 nan 8.210 nan 0.000 0.443 52 K N 1.052 121.598 120.400 0.243 0.000 2.400 52 K HA 0.459 4.779 4.320 0.000 0.000 0.246 52 K C -1.454 175.196 176.600 0.084 0.000 0.995 52 K CA -0.791 55.540 56.287 0.073 0.000 0.840 52 K CB 1.987 34.449 32.500 -0.064 0.000 1.293 52 K HN 0.666 nan 8.250 nan 0.000 0.445 53 D N 0.383 120.800 120.400 0.029 0.000 2.442 53 D HA 0.031 4.671 4.640 0.000 0.000 0.254 53 D C 0.753 177.068 176.300 0.025 0.000 1.069 53 D CA -0.385 53.631 54.000 0.027 0.000 1.017 53 D CB 1.219 42.023 40.800 0.006 0.000 1.172 53 D HN 0.641 nan 8.370 nan 0.000 0.561 54 E N 0.080 120.294 120.200 0.024 0.000 2.171 54 E HA -0.254 4.096 4.350 0.000 0.000 0.197 54 E C 0.660 177.265 176.600 0.008 0.000 0.997 54 E CA 1.395 57.808 56.400 0.022 0.000 0.810 54 E CB -0.348 29.362 29.700 0.017 0.000 0.738 54 E HN 0.657 nan 8.360 nan 0.000 0.467 55 E N 0.092 120.291 120.200 -0.002 0.000 2.419 55 E HA 0.239 4.589 4.350 0.000 0.000 0.190 55 E C 0.895 177.479 176.600 -0.025 0.000 1.040 55 E CA 0.099 56.492 56.400 -0.011 0.000 0.900 55 E CB 0.584 30.277 29.700 -0.011 0.000 1.054 55 E HN 0.374 nan 8.360 nan 0.000 0.462 56 G N 1.673 110.453 108.800 -0.034 0.000 2.176 56 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 56 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 56 G C 0.074 174.929 174.900 -0.076 0.000 0.979 56 G CA 0.030 45.090 45.100 -0.067 0.000 0.641 56 G HN 0.243 nan 8.290 nan 0.000 0.530 57 K N 0.955 121.325 120.400 -0.051 0.000 2.401 57 K HA 0.371 4.691 4.320 0.000 0.000 0.278 57 K C 0.240 176.804 176.600 -0.060 0.000 1.018 57 K CA 0.267 56.525 56.287 -0.049 0.000 0.981 57 K CB 0.644 33.125 32.500 -0.031 0.000 0.933 57 K HN 0.485 nan 8.250 nan 0.000 0.477 58 E N 2.033 122.191 120.200 -0.068 0.000 2.191 58 E HA 0.316 4.666 4.350 0.000 0.000 0.274 58 E C -0.908 175.663 176.600 -0.048 0.000 0.948 58 E CA -0.880 55.476 56.400 -0.074 0.000 0.802 58 E CB 1.623 31.261 29.700 -0.105 0.000 1.137 58 E HN 0.242 nan 8.360 nan 0.000 0.397 59 M N 3.266 122.846 119.600 -0.034 0.000 2.259 59 M HA 0.399 4.879 4.480 0.000 0.000 0.304 59 M C -1.900 174.372 176.300 -0.046 0.000 1.019 59 M CA -0.353 54.925 55.300 -0.037 0.000 0.922 59 M CB 1.156 33.742 32.600 -0.023 0.000 1.600 59 M HN 0.486 nan 8.290 nan 0.000 0.433 60 I N 6.457 126.976 120.570 -0.085 0.000 2.337 60 I HA 0.127 4.298 4.170 0.000 0.000 0.291 60 I C 0.594 176.621 176.117 -0.150 0.000 1.046 60 I CA -0.148 61.068 61.300 -0.141 0.000 1.324 60 I CB 0.915 38.764 38.000 -0.251 0.000 1.409 60 I HN 0.845 nan 8.210 nan 0.000 0.494 61 L N 4.295 125.451 121.223 -0.113 0.000 2.209 61 L HA 0.076 4.416 4.340 0.000 0.000 0.207 61 L C 0.904 177.698 176.870 -0.127 0.000 1.094 61 L CA 0.783 55.569 54.840 -0.091 0.000 0.790 61 L CB -0.006 42.027 42.059 -0.043 0.000 0.932 61 L HN 0.698 nan 8.230 nan 0.000 0.447 62 S N -2.806 112.783 115.700 -0.186 0.000 2.633 62 S HA 0.396 4.866 4.470 0.000 0.000 0.271 62 S C -1.923 172.551 174.600 -0.209 0.000 1.112 62 S CA -0.711 57.374 58.200 -0.192 0.000 0.828 62 S CB 0.618 63.779 63.200 -0.064 0.000 1.086 62 S HN -0.060 nan 8.310 nan 0.000 0.461 63 Y N 1.235 121.530 120.300 -0.009 0.000 2.446 63 Y HA 0.765 5.315 4.550 0.000 0.000 0.338 63 Y C 0.080 175.969 175.900 -0.018 0.000 1.055 63 Y CA -0.845 57.245 58.100 -0.016 0.000 1.101 63 Y CB 1.440 39.891 38.460 -0.015 0.000 1.221 63 Y HN 0.600 nan 8.280 nan 0.000 0.460 64 L N 2.963 124.272 121.223 0.143 0.000 2.371 64 L HA 0.582 4.922 4.340 0.000 0.000 0.262 64 L C -0.595 176.283 176.870 0.013 0.000 1.006 64 L CA -0.830 54.043 54.840 0.054 0.000 0.818 64 L CB 2.222 44.292 42.059 0.019 0.000 1.354 64 L HN 0.676 nan 8.230 nan 0.000 0.415 65 N N -0.005 118.683 118.700 -0.021 0.000 3.283 65 N HA 0.212 4.952 4.740 0.000 0.000 0.338 65 N C -1.201 174.250 175.510 -0.098 0.000 1.517 65 N CA -0.792 52.230 53.050 -0.047 0.000 0.733 65 N CB 1.075 39.545 38.487 -0.028 0.000 1.797 65 N HN 0.533 nan 8.380 nan 0.000 0.637 66 Q N -0.055 119.693 119.800 -0.086 0.000 2.283 66 Q HA 0.208 4.548 4.340 0.000 0.000 0.301 66 Q C 0.709 176.610 176.000 -0.164 0.000 1.063 66 Q CA 1.408 57.142 55.803 -0.115 0.000 0.952 66 Q CB -0.100 28.611 28.738 -0.046 0.000 1.166 66 Q HN 0.848 nan 8.270 nan 0.000 0.381 67 G N 3.417 112.007 108.800 -0.350 0.000 2.213 67 G HA2 -0.193 3.767 3.960 0.000 0.000 0.236 67 G HA3 -0.193 3.767 3.960 0.000 0.000 0.236 67 G C -0.472 174.100 174.900 -0.547 0.000 0.991 67 G CA 0.068 44.945 45.100 -0.371 0.000 0.629 67 G HN 0.692 nan 8.290 nan 0.000 0.517 68 D N 0.356 120.472 120.400 -0.475 0.000 2.256 68 D HA 0.576 5.216 4.640 0.000 0.000 0.250 68 D C 0.294 176.376 176.300 -0.363 0.000 1.093 68 D CA -0.157 53.677 54.000 -0.277 0.000 0.882 68 D CB 0.727 41.465 40.800 -0.103 0.000 1.185 68 D HN 0.063 nan 8.370 nan 0.000 0.437 69 F N 1.258 121.169 119.950 -0.065 0.000 2.382 69 F HA 0.402 4.929 4.527 0.000 0.000 0.331 69 F C 0.831 176.654 175.800 0.038 0.000 1.121 69 F CA -0.240 57.789 58.000 0.048 0.000 1.183 69 F CB 0.701 39.748 39.000 0.079 0.000 1.207 69 F HN 0.060 nan 8.300 nan 0.000 0.555 70 I N -0.010 120.739 120.570 0.298 0.000 2.994 70 I HA 0.530 4.700 4.170 0.000 0.000 0.306 70 I C 0.440 176.726 176.117 0.282 0.000 1.195 70 I CA -1.261 60.156 61.300 0.194 0.000 1.001 70 I CB 1.917 39.952 38.000 0.059 0.000 1.244 70 I HN 0.658 nan 8.210 nan 0.000 0.437 71 G N 2.790 111.711 108.800 0.202 0.000 2.221 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 71 G C 0.671 175.729 174.900 0.264 0.000 1.041 71 G CA 0.642 45.893 45.100 0.251 0.000 0.807 71 G HN 0.925 nan 8.290 nan 0.000 0.502 72 E N -0.222 120.081 120.200 0.172 0.000 2.400 72 E HA 0.087 4.437 4.350 0.000 0.000 0.195 72 E C 2.352 178.987 176.600 0.057 0.000 1.012 72 E CA 0.258 56.703 56.400 0.074 0.000 0.875 72 E CB -0.388 29.324 29.700 0.019 0.000 0.859 72 E HN 0.553 nan 8.360 nan 0.000 0.498 73 L N 0.767 122.058 121.223 0.113 0.000 2.353 73 L HA 0.022 4.362 4.340 0.000 0.000 0.220 73 L C 2.067 179.002 176.870 0.107 0.000 1.133 73 L CA 1.242 56.154 54.840 0.119 0.000 0.798 73 L CB -0.286 41.826 42.059 0.087 0.000 0.922 73 L HN 0.235 nan 8.230 nan 0.000 0.445 74 G N -0.913 107.948 108.800 0.102 0.000 3.233 74 G HA2 0.043 4.003 3.960 0.000 0.000 0.234 74 G HA3 0.043 4.003 3.960 0.000 0.000 0.234 74 G C 1.267 176.030 174.900 -0.227 0.000 1.137 74 G CA -0.293 44.863 45.100 0.094 0.000 0.763 74 G HN 0.155 nan 8.290 nan 0.000 0.549 75 L N -0.487 120.296 121.223 -0.734 0.000 2.141 75 L HA 0.247 4.587 4.340 0.000 0.000 0.209 75 L C 1.721 178.019 176.870 -0.953 0.000 1.094 75 L CA 1.585 55.568 54.840 -1.427 0.000 0.763 75 L CB -0.365 40.796 42.059 -1.496 0.000 0.908 75 L HN 0.192 nan 8.230 nan 0.000 0.437 76 F N -0.358 119.455 119.950 -0.228 0.000 2.797 76 F HA 0.277 4.805 4.527 0.000 0.000 0.302 76 F C 0.761 176.515 175.800 -0.077 0.000 1.130 76 F CA -0.022 57.902 58.000 -0.126 0.000 1.387 76 F CB -0.062 38.882 39.000 -0.092 0.000 1.107 76 F HN 0.129 nan 8.300 nan 0.000 0.577 77 E N 0.612 120.829 120.200 0.029 0.000 2.343 77 E HA 0.155 4.505 4.350 0.000 0.000 0.288 77 E C -0.881 175.741 176.600 0.036 0.000 0.907 77 E CA -0.417 56.008 56.400 0.043 0.000 0.792 77 E CB 1.235 30.973 29.700 0.063 0.000 1.275 77 E HN 0.166 nan 8.360 nan 0.000 0.402 78 E N 1.071 121.295 120.200 0.040 0.000 2.409 78 E HA 0.290 4.640 4.350 0.000 0.000 0.257 78 E C 0.613 177.247 176.600 0.056 0.000 1.150 78 E CA 0.838 57.276 56.400 0.062 0.000 0.942 78 E CB 0.556 30.287 29.700 0.052 0.000 0.979 78 E HN 0.820 nan 8.360 nan 0.000 0.447 79 G N 1.368 110.204 108.800 0.060 0.000 2.160 79 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 79 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 79 G C -0.067 174.857 174.900 0.040 0.000 1.022 79 G CA 0.163 45.288 45.100 0.041 0.000 0.741 79 G HN 0.407 nan 8.290 nan 0.000 0.508 80 Q N -0.450 119.385 119.800 0.058 0.000 2.215 80 Q HA 0.604 4.944 4.340 0.000 0.000 0.256 80 Q C 0.022 176.044 176.000 0.037 0.000 0.972 80 Q CA -0.641 55.191 55.803 0.048 0.000 0.889 80 Q CB 1.476 30.253 28.738 0.065 0.000 1.281 80 Q HN 0.558 nan 8.270 nan 0.000 0.456 81 E N 0.992 121.199 120.200 0.012 0.000 2.212 81 E HA 0.320 4.670 4.350 0.000 0.000 0.270 81 E C -0.736 175.847 176.600 -0.028 0.000 0.956 81 E CA -1.014 55.375 56.400 -0.017 0.000 0.825 81 E CB 1.099 30.773 29.700 -0.043 0.000 1.167 81 E HN 0.147 nan 8.360 nan 0.000 0.400 82 R N 1.047 121.512 120.500 -0.058 0.000 2.522 82 R HA -0.014 4.326 4.340 0.000 0.000 0.284 82 R C 0.951 177.171 176.300 -0.135 0.000 1.032 82 R CA 0.163 56.215 56.100 -0.081 0.000 1.049 82 R CB 0.230 30.456 30.300 -0.124 0.000 0.956 82 R HN 0.688 nan 8.270 nan 0.000 0.422 83 S N 0.484 116.127 115.700 -0.095 0.000 2.562 83 S HA 0.242 4.712 4.470 0.000 0.000 0.221 83 S C 0.670 175.188 174.600 -0.137 0.000 0.975 83 S CA 0.281 58.423 58.200 -0.097 0.000 0.918 83 S CB 0.323 63.501 63.200 -0.037 0.000 0.772 83 S HN 0.742 nan 8.310 nan 0.000 0.531 84 A N -0.324 122.383 122.820 -0.189 0.000 2.540 84 A HA 0.547 4.867 4.320 0.000 0.000 0.291 84 A C -1.631 175.832 177.584 -0.201 0.000 1.083 84 A CA -0.995 50.950 52.037 -0.153 0.000 0.650 84 A CB 0.060 19.065 19.000 0.009 0.000 1.292 84 A HN 0.383 nan 8.150 nan 0.000 0.435 85 W N 0.555 121.822 121.300 -0.055 0.000 2.381 85 W HA 0.563 5.223 4.660 -0.000 0.000 0.329 85 W C -0.942 175.497 176.519 -0.132 0.000 1.157 85 W CA -0.302 56.981 57.345 -0.104 0.000 1.240 85 W CB 1.832 31.239 29.460 -0.087 0.000 1.199 85 W HN 0.479 nan 8.180 nan 0.000 0.579 86 V N 3.546 123.465 119.914 0.009 0.000 2.483 86 V HA 0.425 4.545 4.120 0.000 0.000 0.297 86 V C -0.125 175.889 176.094 -0.134 0.000 1.027 86 V CA -0.968 61.285 62.300 -0.079 0.000 0.855 86 V CB 1.727 33.447 31.823 -0.171 0.000 0.995 86 V HN 0.499 nan 8.190 nan 0.000 0.424 87 R N 3.303 123.755 120.500 -0.081 0.000 2.599 87 R HA 0.799 5.139 4.340 0.000 0.000 0.295 87 R C -0.096 176.163 176.300 -0.068 0.000 0.963 87 R CA -0.487 55.562 56.100 -0.086 0.000 0.883 87 R CB 1.906 32.180 30.300 -0.044 0.000 1.171 87 R HN 0.832 nan 8.270 nan 0.000 0.450 88 A N 3.262 126.037 122.820 -0.074 0.000 2.520 88 A HA 0.063 4.383 4.320 0.000 0.000 0.245 88 A C 0.648 178.223 177.584 -0.015 0.000 1.072 88 A CA 0.099 52.112 52.037 -0.039 0.000 0.761 88 A CB 0.468 19.471 19.000 0.005 0.000 1.004 88 A HN 0.969 nan 8.150 nan 0.000 0.499 89 K N 0.837 121.225 120.400 -0.019 0.000 2.308 89 K HA 0.053 4.373 4.320 0.000 0.000 0.197 89 K C 0.707 177.286 176.600 -0.035 0.000 1.049 89 K CA 1.416 57.684 56.287 -0.030 0.000 0.991 89 K CB 0.195 32.654 32.500 -0.069 0.000 0.836 89 K HN 0.908 nan 8.250 nan 0.000 0.500 90 T N -3.032 111.507 114.554 -0.026 0.000 2.804 90 T HA 0.649 4.999 4.350 0.000 0.000 0.290 90 T C -0.691 174.014 174.700 0.009 0.000 1.099 90 T CA -0.864 61.226 62.100 -0.016 0.000 1.011 90 T CB 1.282 70.135 68.868 -0.026 0.000 1.291 90 T HN 0.041 nan 8.240 nan 0.000 0.523 91 A N -0.044 122.785 122.820 0.016 0.000 2.511 91 A HA 0.535 4.855 4.320 0.000 0.000 0.242 91 A C 0.293 177.906 177.584 0.049 0.000 1.069 91 A CA -0.473 51.587 52.037 0.038 0.000 0.763 91 A CB -1.017 18.000 19.000 0.028 0.000 1.001 91 A HN 0.962 nan 8.150 nan 0.000 0.498 92 C N 1.386 120.742 119.300 0.094 0.000 2.707 92 C HA 0.656 5.116 4.460 0.000 0.000 0.313 92 C C -0.062 175.023 174.990 0.158 0.000 1.209 92 C CA -0.613 58.471 59.018 0.110 0.000 1.635 92 C CB 1.406 29.211 27.740 0.107 0.000 2.206 92 C HN 0.887 nan 8.230 nan 0.000 0.485 93 E N 1.306 121.586 120.200 0.133 0.000 2.220 93 E HA 0.551 4.901 4.350 0.000 0.000 0.256 93 E C -1.437 175.266 176.600 0.172 0.000 0.881 93 E CA -0.236 56.248 56.400 0.140 0.000 0.766 93 E CB 1.829 31.577 29.700 0.081 0.000 1.187 93 E HN 0.413 nan 8.360 nan 0.000 0.419 94 V N 1.764 121.839 119.914 0.269 0.000 2.540 94 V HA 0.608 4.728 4.120 0.000 0.000 0.302 94 V C 0.007 176.292 176.094 0.319 0.000 1.035 94 V CA -0.924 61.552 62.300 0.293 0.000 0.873 94 V CB 1.704 33.725 31.823 0.331 0.000 0.992 94 V HN 0.760 nan 8.190 nan 0.000 0.428 95 A N 4.056 127.036 122.820 0.267 0.000 2.316 95 A HA 0.793 5.113 4.320 0.000 0.000 0.284 95 A C -0.031 177.673 177.584 0.201 0.000 1.115 95 A CA -0.382 51.752 52.037 0.161 0.000 0.812 95 A CB 0.528 19.547 19.000 0.031 0.000 1.064 95 A HN 1.029 nan 8.150 nan 0.000 0.489 96 E N 0.968 121.231 120.200 0.104 0.000 2.340 96 E HA 0.775 5.125 4.350 0.000 0.000 0.273 96 E C -1.406 175.165 176.600 -0.049 0.000 0.891 96 E CA -0.714 55.662 56.400 -0.041 0.000 0.757 96 E CB 1.877 31.534 29.700 -0.072 0.000 1.231 96 E HN 0.633 nan 8.360 nan 0.000 0.439 97 I N 1.495 122.009 120.570 -0.092 0.000 2.775 97 I HA 0.272 4.442 4.170 0.000 0.000 0.295 97 I C -0.864 175.236 176.117 -0.027 0.000 1.287 97 I CA -0.656 60.638 61.300 -0.010 0.000 1.029 97 I CB 2.331 40.383 38.000 0.087 0.000 1.282 97 I HN 0.883 nan 8.210 nan 0.000 0.426 98 S N 5.349 121.051 115.700 0.004 0.000 2.579 98 S HA 0.149 4.619 4.470 0.000 0.000 0.275 98 S C 0.953 175.631 174.600 0.130 0.000 1.345 98 S CA -0.034 58.160 58.200 -0.012 0.000 1.031 98 S CB 0.527 63.734 63.200 0.011 0.000 0.892 98 S HN 0.707 nan 8.310 nan 0.000 0.529 99 Y N 1.416 121.714 120.300 -0.003 0.000 2.165 99 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 99 Y C 2.721 178.649 175.900 0.047 0.000 1.155 99 Y CA 1.423 59.531 58.100 0.013 0.000 1.164 99 Y CB -0.190 38.248 38.460 -0.037 0.000 0.978 99 Y HN 0.776 nan 8.280 nan 0.000 0.513 100 K N 1.176 121.692 120.400 0.193 0.000 2.044 100 K HA -0.241 4.079 4.320 0.000 0.000 0.210 100 K C 1.870 178.517 176.600 0.078 0.000 1.049 100 K CA 1.808 58.156 56.287 0.102 0.000 0.927 100 K CB -0.141 32.400 32.500 0.068 0.000 0.713 100 K HN 0.225 nan 8.250 nan 0.000 0.443 101 K N -0.465 119.987 120.400 0.087 0.000 2.097 101 K HA -0.134 4.186 4.320 0.000 0.000 0.205 101 K C 2.054 178.687 176.600 0.056 0.000 1.050 101 K CA 1.253 57.568 56.287 0.047 0.000 0.938 101 K CB -0.210 32.314 32.500 0.040 0.000 0.718 101 K HN 0.141 nan 8.250 nan 0.000 0.442 102 F N 2.199 122.147 119.950 -0.002 0.000 2.146 102 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 102 F C 2.055 177.826 175.800 -0.049 0.000 1.096 102 F CA 1.325 59.320 58.000 -0.008 0.000 1.275 102 F CB 0.044 39.068 39.000 0.040 0.000 1.008 102 F HN -0.129 nan 8.300 nan 0.000 0.480 103 R N -0.084 120.397 120.500 -0.032 0.000 2.120 103 R HA -0.174 4.166 4.340 0.000 0.000 0.234 103 R C 2.112 178.327 176.300 -0.142 0.000 1.123 103 R CA 1.681 57.705 56.100 -0.127 0.000 0.975 103 R CB -0.536 29.734 30.300 -0.050 0.000 0.866 103 R HN 0.479 nan 8.270 nan 0.000 0.446 104 Q N 0.454 120.194 119.800 -0.100 0.000 2.119 104 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 104 Q C 2.215 178.156 176.000 -0.099 0.000 0.972 104 Q CA 1.003 56.759 55.803 -0.078 0.000 0.847 104 Q CB -0.046 28.660 28.738 -0.053 0.000 0.903 104 Q HN 0.364 nan 8.270 nan 0.000 0.433 105 L N 0.355 121.463 121.223 -0.193 0.000 2.093 105 L HA -0.158 4.182 4.340 0.000 0.000 0.208 105 L C 2.317 179.146 176.870 -0.069 0.000 1.085 105 L CA 0.855 55.606 54.840 -0.148 0.000 0.755 105 L CB -0.437 41.372 42.059 -0.418 0.000 0.904 105 L HN 0.261 nan 8.230 nan 0.000 0.435 106 I N -0.426 119.962 120.570 -0.304 0.000 2.208 106 I HA -0.298 3.872 4.170 0.000 0.000 0.245 106 I C 2.715 178.777 176.117 -0.090 0.000 1.097 106 I CA 1.137 62.292 61.300 -0.242 0.000 1.363 106 I CB -0.289 37.536 38.000 -0.292 0.000 1.051 106 I HN 0.379 nan 8.210 nan 0.000 0.413 107 Q N 0.163 119.921 119.800 -0.070 0.000 2.119 107 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 107 Q C 2.471 178.463 176.000 -0.014 0.000 0.972 107 Q CA 1.264 57.046 55.803 -0.035 0.000 0.847 107 Q CB -0.502 28.219 28.738 -0.029 0.000 0.903 107 Q HN 0.423 nan 8.270 nan 0.000 0.433 108 V N 0.982 120.911 119.914 0.025 0.000 2.358 108 V HA -0.125 3.995 4.120 0.000 0.000 0.246 108 V C 1.090 177.149 176.094 -0.059 0.000 1.047 108 V CA 1.354 63.670 62.300 0.027 0.000 1.035 108 V CB -0.309 31.612 31.823 0.163 0.000 0.658 108 V HN 0.413 nan 8.190 nan 0.000 0.452 109 N N -0.619 118.066 118.700 -0.025 0.000 2.664 109 N HA 0.213 4.953 4.740 0.000 0.000 0.268 109 N C -2.583 172.917 175.510 -0.016 0.000 1.222 109 N CA -1.062 51.925 53.050 -0.104 0.000 0.805 109 N CB 2.135 40.411 38.487 -0.352 0.000 1.399 109 N HN -0.045 nan 8.380 nan 0.000 0.547 110 P HA -0.105 nan 4.420 nan 0.000 0.223 110 P C 0.635 177.930 177.300 -0.009 0.000 1.144 110 P CA 0.820 63.902 63.100 -0.030 0.000 0.783 110 P CB 0.253 31.936 31.700 -0.028 0.000 0.771 111 D N -0.670 119.732 120.400 0.003 0.000 2.182 111 D HA -0.186 4.454 4.640 0.000 0.000 0.201 111 D C 1.618 177.956 176.300 0.064 0.000 0.986 111 D CA 0.777 54.794 54.000 0.029 0.000 0.847 111 D CB -0.612 40.204 40.800 0.027 0.000 0.942 111 D HN -0.003 nan 8.370 nan 0.000 0.467 112 I N -0.131 120.489 120.570 0.083 0.000 2.394 112 I HA -0.112 4.058 4.170 0.000 0.000 0.251 112 I C 1.903 178.039 176.117 0.032 0.000 1.136 112 I CA 0.688 62.043 61.300 0.092 0.000 1.425 112 I CB -0.228 37.829 38.000 0.094 0.000 1.079 112 I HN 0.120 nan 8.210 nan 0.000 0.425 113 L N -0.474 120.740 121.223 -0.014 0.000 2.109 113 L HA -0.070 4.270 4.340 0.000 0.000 0.207 113 L C 2.238 179.120 176.870 0.020 0.000 1.086 113 L CA 1.670 56.516 54.840 0.009 0.000 0.760 113 L CB -0.592 41.469 42.059 0.004 0.000 0.910 113 L HN 0.133 nan 8.230 nan 0.000 0.437 114 M N -0.450 119.165 119.600 0.024 0.000 2.108 114 M HA -0.218 4.262 4.480 0.000 0.000 0.261 114 M C 2.454 178.783 176.300 0.048 0.000 1.066 114 M CA 1.705 57.024 55.300 0.030 0.000 1.107 114 M CB -0.988 31.631 32.600 0.031 0.000 1.356 114 M HN 0.272 nan 8.290 nan 0.000 0.406 115 R N -0.271 120.276 120.500 0.078 0.000 2.096 115 R HA -0.152 4.188 4.340 0.000 0.000 0.235 115 R C 2.130 178.504 176.300 0.123 0.000 1.127 115 R CA 1.082 57.270 56.100 0.145 0.000 0.968 115 R CB -0.590 29.857 30.300 0.245 0.000 0.861 115 R HN 0.223 nan 8.270 nan 0.000 0.440 116 L N 0.371 121.552 121.223 -0.070 0.000 2.056 116 L HA -0.066 4.274 4.340 0.000 0.000 0.207 116 L C 1.823 178.657 176.870 -0.061 0.000 1.078 116 L CA 1.828 56.491 54.840 -0.296 0.000 0.749 116 L CB -0.450 41.267 42.059 -0.570 0.000 0.901 116 L HN -0.012 nan 8.230 nan 0.000 0.433 117 S N 0.081 115.775 115.700 -0.010 0.000 2.382 117 S HA -0.126 4.344 4.470 0.000 0.000 0.228 117 S C 2.117 176.727 174.600 0.016 0.000 1.027 117 S CA 1.017 59.219 58.200 0.004 0.000 0.991 117 S CB -0.632 62.564 63.200 -0.007 0.000 0.823 117 S HN 0.682 nan 8.310 nan 0.000 0.469 118 A N 1.551 124.394 122.820 0.038 0.000 1.908 118 A HA -0.202 4.118 4.320 0.000 0.000 0.218 118 A C 2.126 179.747 177.584 0.061 0.000 1.181 118 A CA 1.464 53.531 52.037 0.050 0.000 0.627 118 A CB -0.595 18.447 19.000 0.071 0.000 0.818 118 A HN 0.557 nan 8.150 nan 0.000 0.445 119 Q N -1.178 118.675 119.800 0.089 0.000 2.119 119 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 119 Q C 2.206 178.246 176.000 0.067 0.000 0.972 119 Q CA 1.421 57.284 55.803 0.100 0.000 0.847 119 Q CB -0.243 28.598 28.738 0.172 0.000 0.903 119 Q HN 0.698 nan 8.270 nan 0.000 0.433 120 M N 0.020 119.650 119.600 0.049 0.000 2.159 120 M HA -0.159 4.321 4.480 0.000 0.000 0.263 120 M C 2.325 178.634 176.300 0.014 0.000 1.063 120 M CA 1.351 56.670 55.300 0.030 0.000 1.110 120 M CB -0.278 32.331 32.600 0.015 0.000 1.374 120 M HN 0.252 nan 8.290 nan 0.000 0.411 121 A N 0.323 123.149 122.820 0.010 0.000 1.877 121 A HA -0.217 4.103 4.320 0.000 0.000 0.216 121 A C 2.053 179.645 177.584 0.013 0.000 1.186 121 A CA 1.991 54.030 52.037 0.004 0.000 0.620 121 A CB -0.607 18.395 19.000 0.003 0.000 0.822 121 A HN 0.395 nan 8.150 nan 0.000 0.443 122 R N 0.150 120.665 120.500 0.025 0.000 2.081 122 R HA -0.071 4.269 4.340 0.000 0.000 0.235 122 R C 2.143 178.458 176.300 0.024 0.000 1.131 122 R CA 1.930 58.047 56.100 0.028 0.000 0.960 122 R CB -0.554 29.770 30.300 0.039 0.000 0.856 122 R HN 0.551 nan 8.270 nan 0.000 0.436 123 R N -0.380 120.135 120.500 0.026 0.000 2.096 123 R HA -0.087 4.253 4.340 0.000 0.000 0.235 123 R C 2.095 178.401 176.300 0.010 0.000 1.127 123 R CA 1.318 57.431 56.100 0.021 0.000 0.968 123 R CB -0.498 29.819 30.300 0.027 0.000 0.861 123 R HN 0.177 nan 8.270 nan 0.000 0.440 124 L N 1.256 122.483 121.223 0.007 0.000 2.093 124 L HA -0.143 4.197 4.340 0.000 0.000 0.208 124 L C 1.976 178.846 176.870 0.001 0.000 1.085 124 L CA 1.709 56.549 54.840 -0.001 0.000 0.755 124 L CB -0.298 41.757 42.059 -0.007 0.000 0.904 124 L HN 0.121 nan 8.230 nan 0.000 0.435 125 Q N -1.405 118.399 119.800 0.006 0.000 2.050 125 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 125 Q C 2.168 178.174 176.000 0.009 0.000 0.980 125 Q CA 1.976 57.784 55.803 0.009 0.000 0.840 125 Q CB -0.322 28.424 28.738 0.013 0.000 0.898 125 Q HN 0.414 nan 8.270 nan 0.000 0.424 126 V N 0.528 120.448 119.914 0.009 0.000 2.343 126 V HA -0.249 3.871 4.120 0.000 0.000 0.247 126 V C 2.150 178.242 176.094 -0.003 0.000 1.051 126 V CA 2.168 64.472 62.300 0.006 0.000 1.036 126 V CB -0.772 31.057 31.823 0.009 0.000 0.654 126 V HN 0.444 nan 8.190 nan 0.000 0.451 127 T N -0.495 114.055 114.554 -0.006 0.000 2.867 127 T HA -0.143 4.207 4.350 0.000 0.000 0.268 127 T C 2.108 176.798 174.700 -0.017 0.000 1.057 127 T CA 1.654 63.745 62.100 -0.015 0.000 1.136 127 T CB -0.199 68.661 68.868 -0.014 0.000 0.874 127 T HN 0.477 nan 8.240 nan 0.000 0.466 128 S N 1.223 116.917 115.700 -0.010 0.000 2.383 128 S HA -0.069 4.401 4.470 0.000 0.000 0.227 128 S C 2.058 176.654 174.600 -0.006 0.000 1.026 128 S CA 0.794 58.988 58.200 -0.010 0.000 0.981 128 S CB -0.193 63.007 63.200 -0.000 0.000 0.818 128 S HN 0.585 nan 8.310 nan 0.000 0.472 129 E N 1.094 121.296 120.200 0.003 0.000 2.110 129 E HA -0.158 4.192 4.350 0.000 0.000 0.193 129 E C 2.065 178.664 176.600 -0.002 0.000 0.988 129 E CA 0.782 57.191 56.400 0.014 0.000 0.804 129 E CB -0.098 29.613 29.700 0.018 0.000 0.745 129 E HN 0.407 nan 8.360 nan 0.000 0.458 130 K N 0.989 121.378 120.400 -0.017 0.000 2.057 130 K HA -0.134 4.186 4.320 0.000 0.000 0.207 130 K C 2.095 178.662 176.600 -0.055 0.000 1.049 130 K CA 0.905 57.173 56.287 -0.032 0.000 0.931 130 K CB 0.075 32.553 32.500 -0.037 0.000 0.714 130 K HN -0.063 nan 8.250 nan 0.000 0.440 131 V N 0.710 120.585 119.914 -0.064 0.000 2.343 131 V HA -0.205 3.915 4.120 0.000 0.000 0.247 131 V C 2.377 178.361 176.094 -0.183 0.000 1.051 131 V CA 2.185 64.421 62.300 -0.107 0.000 1.036 131 V CB -0.895 30.873 31.823 -0.092 0.000 0.654 131 V HN 0.627 nan 8.190 nan 0.000 0.451 132 G N 0.151 108.868 108.800 -0.138 0.000 2.421 132 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 132 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 132 G C 1.427 176.250 174.900 -0.128 0.000 1.171 132 G CA 0.949 45.944 45.100 -0.176 0.000 0.775 132 G HN 0.523 nan 8.290 nan 0.000 0.543 133 N N 0.668 119.351 118.700 -0.028 0.000 2.069 133 N HA -0.056 4.684 4.740 0.000 0.000 0.191 133 N C 2.277 177.764 175.510 -0.038 0.000 1.031 133 N CA 0.811 53.865 53.050 0.006 0.000 0.852 133 N CB -0.471 38.020 38.487 0.006 0.000 1.018 133 N HN 0.299 nan 8.380 nan 0.000 0.423 134 L N 0.326 121.498 121.223 -0.086 0.000 2.141 134 L HA -0.055 4.285 4.340 0.000 0.000 0.209 134 L C 2.243 179.034 176.870 -0.132 0.000 1.094 134 L CA 0.952 55.738 54.840 -0.089 0.000 0.763 134 L CB -0.301 41.705 42.059 -0.088 0.000 0.908 134 L HN 0.139 nan 8.230 nan 0.000 0.437 135 A N -0.911 121.747 122.820 -0.270 0.000 1.984 135 A HA -0.008 4.312 4.320 0.000 0.000 0.214 135 A C 1.668 179.090 177.584 -0.271 0.000 1.173 135 A CA 0.814 52.618 52.037 -0.389 0.000 0.673 135 A CB -0.207 18.360 19.000 -0.722 0.000 0.830 135 A HN 0.324 nan 8.150 nan 0.000 0.453 136 F N -0.527 119.421 119.950 -0.003 0.000 2.717 136 F HA 0.421 4.948 4.527 -0.000 0.000 0.295 136 F C 0.388 176.186 175.800 -0.003 0.000 1.117 136 F CA -0.515 57.483 58.000 -0.003 0.000 1.361 136 F CB -0.083 38.915 39.000 -0.002 0.000 1.112 136 F HN -0.075 nan 8.300 nan 0.000 0.594 137 L N 1.060 122.372 121.223 0.149 0.000 2.329 137 L HA 0.364 4.704 4.340 0.000 0.000 0.279 137 L C -0.434 176.466 176.870 0.049 0.000 1.014 137 L CA -1.260 53.633 54.840 0.088 0.000 0.814 137 L CB 1.288 43.386 42.059 0.067 0.000 1.257 137 L HN -0.000 nan 8.230 nan 0.000 0.424 138 D N 0.919 121.342 120.400 0.039 0.000 2.360 138 D HA 0.024 4.664 4.640 0.000 0.000 0.242 138 D C 0.963 177.271 176.300 0.013 0.000 1.184 138 D CA -0.583 53.431 54.000 0.023 0.000 0.930 138 D CB 1.060 41.872 40.800 0.020 0.000 1.161 138 D HN 0.182 nan 8.370 nan 0.000 0.447 139 V N 0.942 120.859 119.914 0.006 0.000 2.370 139 V HA -0.304 3.816 4.120 0.000 0.000 0.252 139 V C 1.863 177.957 176.094 0.000 0.000 1.068 139 V CA 2.779 65.079 62.300 -0.000 0.000 1.061 139 V CB -0.779 31.042 31.823 -0.004 0.000 0.656 139 V HN 0.789 nan 8.190 nan 0.000 0.455 140 T N -0.079 114.476 114.554 0.002 0.000 2.746 140 T HA -0.071 4.279 4.350 0.000 0.000 0.267 140 T C 1.688 176.389 174.700 0.002 0.000 1.039 140 T CA 1.451 63.551 62.100 -0.000 0.000 1.142 140 T CB -0.707 68.161 68.868 0.001 0.000 0.866 140 T HN 0.671 nan 8.240 nan 0.000 0.444 141 G N 0.876 109.682 108.800 0.009 0.000 2.421 141 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 141 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 141 G C 1.731 176.639 174.900 0.013 0.000 1.143 141 G CA 0.258 45.366 45.100 0.014 0.000 0.784 141 G HN 0.362 nan 8.290 nan 0.000 0.541 142 R N -0.208 120.298 120.500 0.010 0.000 2.075 142 R HA 0.118 4.458 4.340 0.000 0.000 0.232 142 R C 2.537 178.837 176.300 0.000 0.000 1.126 142 R CA 0.943 57.047 56.100 0.006 0.000 0.963 142 R CB -0.283 30.016 30.300 -0.001 0.000 0.858 142 R HN 0.381 nan 8.270 nan 0.000 0.435 143 I N 0.051 120.620 120.570 -0.003 0.000 2.252 143 I HA -0.239 3.931 4.170 0.000 0.000 0.245 143 I C 2.441 178.553 176.117 -0.007 0.000 1.102 143 I CA 1.088 62.384 61.300 -0.007 0.000 1.385 143 I CB -0.411 37.582 38.000 -0.011 0.000 1.064 143 I HN 0.233 nan 8.210 nan 0.000 0.414 144 A N 0.501 123.318 122.820 -0.006 0.000 1.865 144 A HA -0.317 4.003 4.320 0.000 0.000 0.217 144 A C 2.254 179.837 177.584 -0.001 0.000 1.191 144 A CA 2.201 54.234 52.037 -0.007 0.000 0.623 144 A CB -0.739 18.259 19.000 -0.003 0.000 0.826 144 A HN 0.423 nan 8.150 nan 0.000 0.444 145 Q N -0.428 119.376 119.800 0.006 0.000 2.124 145 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 145 Q C 1.960 177.966 176.000 0.011 0.000 0.977 145 Q CA 2.536 58.346 55.803 0.011 0.000 0.850 145 Q CB -0.896 27.852 28.738 0.016 0.000 0.901 145 Q HN 0.572 nan 8.270 nan 0.000 0.429 146 T N 0.754 115.313 114.554 0.007 0.000 2.746 146 T HA -0.060 4.290 4.350 0.000 0.000 0.267 146 T C 1.365 176.073 174.700 0.014 0.000 1.039 146 T CA 1.156 63.262 62.100 0.011 0.000 1.142 146 T CB -0.204 68.668 68.868 0.006 0.000 0.866 146 T HN 0.272 nan 8.240 nan 0.000 0.444 147 L N 0.654 121.879 121.223 0.003 0.000 2.642 147 L HA 0.048 4.388 4.340 0.000 0.000 0.236 147 L C 1.664 178.535 176.870 0.002 0.000 1.169 147 L CA 0.510 55.348 54.840 -0.003 0.000 0.851 147 L CB -0.490 41.556 42.059 -0.023 0.000 0.968 147 L HN 0.308 nan 8.230 nan 0.000 0.453 148 L N -1.930 119.300 121.223 0.011 0.000 2.519 148 L HA 0.103 4.443 4.340 0.000 0.000 0.194 148 L C 1.922 178.807 176.870 0.025 0.000 1.072 148 L CA 0.026 54.876 54.840 0.017 0.000 0.845 148 L CB -0.453 41.616 42.059 0.017 0.000 1.138 148 L HN 0.123 nan 8.230 nan 0.000 0.487 149 N N 1.066 119.783 118.700 0.028 0.000 2.334 149 N HA -0.137 4.603 4.740 0.000 0.000 0.187 149 N C 1.815 177.355 175.510 0.050 0.000 1.016 149 N CA 1.248 54.320 53.050 0.037 0.000 0.879 149 N CB -0.114 38.393 38.487 0.034 0.000 0.965 149 N HN 0.349 nan 8.380 nan 0.000 0.438 150 L N 0.377 121.629 121.223 0.049 0.000 2.179 150 L HA 0.021 4.361 4.340 0.000 0.000 0.208 150 L C 2.109 179.000 176.870 0.036 0.000 1.096 150 L CA 0.522 55.395 54.840 0.056 0.000 0.779 150 L CB -0.335 41.754 42.059 0.048 0.000 0.922 150 L HN 0.046 nan 8.230 nan 0.000 0.443 151 A N -0.337 122.500 122.820 0.029 0.000 2.239 151 A HA -0.136 4.184 4.320 0.000 0.000 0.209 151 A C 2.101 179.702 177.584 0.027 0.000 1.171 151 A CA 1.063 53.115 52.037 0.025 0.000 0.768 151 A CB -0.229 18.785 19.000 0.024 0.000 0.790 151 A HN 0.197 nan 8.150 nan 0.000 0.478 152 K N -0.284 120.135 120.400 0.032 0.000 2.335 152 K HA 0.098 4.418 4.320 0.000 0.000 0.195 152 K C 0.761 177.380 176.600 0.031 0.000 1.058 152 K CA 0.195 56.501 56.287 0.032 0.000 0.988 152 K CB -0.004 32.518 32.500 0.037 0.000 0.880 152 K HN 0.344 nan 8.250 nan 0.000 0.513 153 Q N 1.586 121.406 119.800 0.033 0.000 2.479 153 Q HA -0.010 4.330 4.340 0.000 0.000 0.267 153 Q C -1.718 174.285 176.000 0.006 0.000 1.071 153 Q CA -0.687 55.129 55.803 0.022 0.000 0.935 153 Q CB 0.122 28.864 28.738 0.006 0.000 1.295 153 Q HN 0.148 nan 8.270 nan 0.000 0.476 154 P HA -0.175 nan 4.420 nan 0.000 0.218 154 P C 0.260 177.553 177.300 -0.013 0.000 1.149 154 P CA 1.542 64.639 63.100 -0.004 0.000 0.817 154 P CB 0.148 31.844 31.700 -0.007 0.000 0.785 155 D N -0.021 120.360 120.400 -0.031 0.000 2.378 155 D HA 0.091 4.731 4.640 0.000 0.000 0.227 155 D C 0.748 177.034 176.300 -0.023 0.000 1.012 155 D CA -0.126 53.852 54.000 -0.037 0.000 0.905 155 D CB -0.645 40.112 40.800 -0.071 0.000 0.895 155 D HN 0.132 nan 8.370 nan 0.000 0.532 156 A N 0.190 123.003 122.820 -0.011 0.000 2.498 156 A HA 0.390 4.710 4.320 0.000 0.000 0.239 156 A C 0.443 178.034 177.584 0.012 0.000 1.068 156 A CA -0.089 51.949 52.037 0.002 0.000 0.766 156 A CB 0.251 19.257 19.000 0.011 0.000 1.003 156 A HN 0.174 nan 8.150 nan 0.000 0.497 157 M N 0.470 120.082 119.600 0.021 0.000 2.653 157 M HA 0.491 4.971 4.480 0.000 0.000 0.262 157 M C 0.850 177.179 176.300 0.049 0.000 1.002 157 M CA -0.043 55.276 55.300 0.032 0.000 1.084 157 M CB 1.125 33.747 32.600 0.036 0.000 1.511 157 M HN 0.933 nan 8.290 nan 0.000 0.612 158 T N -1.858 112.735 114.554 0.065 0.000 2.807 158 T HA 0.702 5.052 4.350 0.000 0.000 0.277 158 T C -0.867 173.931 174.700 0.163 0.000 1.006 158 T CA -0.512 61.641 62.100 0.088 0.000 1.006 158 T CB 2.298 71.201 68.868 0.057 0.000 1.274 158 T HN 0.733 nan 8.240 nan 0.000 0.569 159 H N -0.246 118.840 119.070 0.026 0.000 2.967 159 H HA 0.192 4.748 4.556 0.000 0.000 0.279 159 H C -2.676 172.668 175.328 0.027 0.000 1.227 159 H CA -0.778 55.288 56.048 0.030 0.000 1.549 159 H CB 1.532 31.320 29.762 0.042 0.000 1.984 159 H HN 0.476 nan 8.280 nan 0.000 0.505 160 P HA -0.139 nan 4.420 nan 0.000 0.216 160 P C -0.018 177.393 177.300 0.184 0.000 1.154 160 P CA 1.223 64.305 63.100 -0.030 0.000 0.865 160 P CB 0.288 31.888 31.700 -0.167 0.000 0.789 161 D N 0.092 120.809 120.400 0.528 0.000 2.741 161 D HA 0.373 5.013 4.640 0.000 0.000 0.233 161 D C 1.492 177.929 176.300 0.228 0.000 1.160 161 D CA 0.630 54.811 54.000 0.302 0.000 1.003 161 D CB -0.194 40.746 40.800 0.233 0.000 1.064 161 D HN 0.264 nan 8.370 nan 0.000 0.503 162 G N 0.835 109.742 108.800 0.179 0.000 2.833 162 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 162 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 162 G C -0.093 174.880 174.900 0.122 0.000 1.412 162 G CA -0.120 45.051 45.100 0.118 0.000 0.986 162 G HN 0.375 nan 8.290 nan 0.000 0.556 163 M N 0.115 119.762 119.600 0.079 0.000 2.520 163 M HA 0.457 4.937 4.480 0.000 0.000 0.280 163 M C -0.964 175.353 176.300 0.028 0.000 1.232 163 M CA -0.591 54.759 55.300 0.083 0.000 0.892 163 M CB 2.588 35.222 32.600 0.057 0.000 1.728 163 M HN 0.560 nan 8.290 nan 0.000 0.475 164 Q N 2.761 122.597 119.800 0.060 0.000 2.235 164 Q HA 0.755 5.095 4.340 0.000 0.000 0.256 164 Q C -1.067 174.945 176.000 0.021 0.000 0.951 164 Q CA -0.823 54.995 55.803 0.026 0.000 0.890 164 Q CB 2.695 31.482 28.738 0.083 0.000 1.279 164 Q HN 0.543 nan 8.270 nan 0.000 0.444 165 I N -1.114 119.458 120.570 0.005 0.000 2.894 165 I HA 0.440 4.610 4.170 0.000 0.000 0.302 165 I C -1.283 174.832 176.117 -0.003 0.000 1.188 165 I CA -1.290 60.010 61.300 0.001 0.000 1.014 165 I CB 1.913 39.911 38.000 -0.002 0.000 1.242 165 I HN 0.605 nan 8.210 nan 0.000 0.430 166 K N 4.221 124.615 120.400 -0.009 0.000 2.356 166 K HA 0.695 5.015 4.320 0.000 0.000 0.243 166 K C -1.384 175.206 176.600 -0.017 0.000 1.072 166 K CA -0.453 55.827 56.287 -0.013 0.000 1.014 166 K CB 1.181 33.671 32.500 -0.016 0.000 1.523 166 K HN 0.583 nan 8.250 nan 0.000 0.455 167 I N 1.821 122.385 120.570 -0.011 0.000 2.608 167 I HA 0.260 4.430 4.170 0.000 0.000 0.295 167 I C -0.258 175.855 176.117 -0.006 0.000 1.049 167 I CA -0.158 61.140 61.300 -0.002 0.000 1.063 167 I CB 2.397 40.403 38.000 0.011 0.000 1.248 167 I HN 0.754 nan 8.210 nan 0.000 0.424 168 T N 3.035 117.588 114.554 -0.002 0.000 2.897 168 T HA 0.479 4.829 4.350 0.000 0.000 0.278 168 T C 1.144 175.841 174.700 -0.004 0.000 0.981 168 T CA -0.405 61.691 62.100 -0.008 0.000 0.973 168 T CB 1.125 69.987 68.868 -0.008 0.000 1.092 168 T HN 0.627 nan 8.240 nan 0.000 0.543 169 R N -0.218 120.276 120.500 -0.010 0.000 2.092 169 R HA -0.094 4.246 4.340 0.000 0.000 0.231 169 R C 2.667 178.962 176.300 -0.007 0.000 1.119 169 R CA 1.559 57.653 56.100 -0.010 0.000 0.970 169 R CB -0.349 29.943 30.300 -0.013 0.000 0.864 169 R HN 0.806 nan 8.270 nan 0.000 0.440 170 Q N 1.161 120.956 119.800 -0.008 0.000 2.050 170 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 170 Q C 1.628 177.628 176.000 0.000 0.000 0.980 170 Q CA 1.661 57.459 55.803 -0.008 0.000 0.840 170 Q CB 0.128 28.860 28.738 -0.011 0.000 0.898 170 Q HN 0.392 nan 8.270 nan 0.000 0.424 171 E N 0.235 120.443 120.200 0.015 0.000 2.077 171 E HA -0.189 4.161 4.350 0.000 0.000 0.193 171 E C 2.075 178.694 176.600 0.031 0.000 0.989 171 E CA 1.325 57.750 56.400 0.041 0.000 0.800 171 E CB -0.118 29.624 29.700 0.070 0.000 0.746 171 E HN 0.459 nan 8.360 nan 0.000 0.452 172 I N 0.817 121.399 120.570 0.019 0.000 2.179 172 I HA -0.190 3.980 4.170 0.000 0.000 0.242 172 I C 2.570 178.684 176.117 -0.005 0.000 1.088 172 I CA 1.208 62.513 61.300 0.009 0.000 1.357 172 I CB -0.550 37.451 38.000 0.002 0.000 1.051 172 I HN 0.175 nan 8.210 nan 0.000 0.409 173 G N -0.024 108.771 108.800 -0.008 0.000 2.432 173 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 173 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 173 G C 1.550 176.437 174.900 -0.022 0.000 1.135 173 G CA 0.388 45.479 45.100 -0.015 0.000 0.767 173 G HN 0.436 nan 8.290 nan 0.000 0.550 174 Q N -0.485 119.302 119.800 -0.023 0.000 2.230 174 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 174 Q C 2.433 178.402 176.000 -0.050 0.000 0.963 174 Q CA 0.528 56.310 55.803 -0.036 0.000 0.866 174 Q CB -0.013 28.705 28.738 -0.034 0.000 0.931 174 Q HN 0.538 nan 8.270 nan 0.000 0.452 175 I N -0.058 120.484 120.570 -0.047 0.000 2.480 175 I HA -0.135 4.035 4.170 0.000 0.000 0.251 175 I C 2.057 178.146 176.117 -0.047 0.000 1.124 175 I CA 0.701 61.963 61.300 -0.063 0.000 1.444 175 I CB 0.116 38.085 38.000 -0.052 0.000 1.098 175 I HN 0.092 nan 8.210 nan 0.000 0.428 176 V N -1.795 118.100 119.914 -0.031 0.000 3.590 176 V HA 0.469 4.589 4.120 0.000 0.000 0.265 176 V C 1.108 177.186 176.094 -0.026 0.000 1.239 176 V CA 0.362 62.647 62.300 -0.026 0.000 1.117 176 V CB -0.365 31.448 31.823 -0.018 0.000 0.818 176 V HN 0.492 nan 8.190 nan 0.000 0.451 177 G N -0.415 108.369 108.800 -0.028 0.000 2.452 177 G HA2 -0.185 3.775 3.960 0.000 0.000 0.275 177 G HA3 -0.185 3.775 3.960 0.000 0.000 0.275 177 G C -0.321 174.567 174.900 -0.021 0.000 1.131 177 G CA 0.067 45.151 45.100 -0.026 0.000 1.031 177 G HN 1.253 nan 8.290 nan 0.000 0.511 178 C N 0.430 119.719 119.300 -0.020 0.000 3.239 178 C HA 0.874 5.334 4.460 0.000 0.000 0.317 178 C C 0.954 175.934 174.990 -0.017 0.000 1.310 178 C CA 0.329 59.337 59.018 -0.017 0.000 1.371 178 C CB 1.287 29.018 27.740 -0.014 0.000 1.714 178 C HN 1.762 nan 8.230 nan 0.000 0.473 179 S N 3.303 118.994 115.700 -0.016 0.000 2.593 179 S HA 0.294 4.764 4.470 0.000 0.000 0.269 179 S C 1.059 175.650 174.600 -0.015 0.000 1.334 179 S CA -0.147 58.044 58.200 -0.016 0.000 1.015 179 S CB 0.608 63.800 63.200 -0.014 0.000 0.912 179 S HN 0.883 nan 8.310 nan 0.000 0.541 180 R N 0.675 121.165 120.500 -0.015 0.000 2.081 180 R HA -0.132 4.208 4.340 0.000 0.000 0.235 180 R C 2.461 178.753 176.300 -0.013 0.000 1.131 180 R CA 1.741 57.832 56.100 -0.014 0.000 0.960 180 R CB -0.497 29.794 30.300 -0.015 0.000 0.856 180 R HN 0.956 nan 8.270 nan 0.000 0.436 181 E N 0.109 120.302 120.200 -0.013 0.000 2.033 181 E HA -0.214 4.136 4.350 0.000 0.000 0.199 181 E C 1.455 178.049 176.600 -0.010 0.000 1.011 181 E CA 2.158 58.551 56.400 -0.011 0.000 0.815 181 E CB -0.037 29.657 29.700 -0.010 0.000 0.755 181 E HN 0.209 nan 8.360 nan 0.000 0.451 182 T N 0.790 115.338 114.554 -0.010 0.000 2.788 182 T HA -0.123 4.227 4.350 0.000 0.000 0.268 182 T C 1.997 176.690 174.700 -0.010 0.000 1.044 182 T CA 1.332 63.426 62.100 -0.010 0.000 1.139 182 T CB -0.251 68.611 68.868 -0.009 0.000 0.867 182 T HN 0.056 nan 8.240 nan 0.000 0.454 183 V N 1.544 121.451 119.914 -0.012 0.000 2.332 183 V HA -0.149 3.971 4.120 0.000 0.000 0.248 183 V C 2.867 178.953 176.094 -0.013 0.000 1.055 183 V CA 2.002 64.294 62.300 -0.012 0.000 1.038 183 V CB -1.419 30.396 31.823 -0.013 0.000 0.651 183 V HN 0.606 nan 8.190 nan 0.000 0.450 184 G N -0.172 108.621 108.800 -0.013 0.000 2.446 184 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 184 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 184 G C 1.733 176.626 174.900 -0.012 0.000 1.168 184 G CA 0.823 45.915 45.100 -0.013 0.000 0.771 184 G HN 0.450 nan 8.290 nan 0.000 0.551 185 R N -0.129 120.365 120.500 -0.010 0.000 2.081 185 R HA 0.047 4.387 4.340 0.000 0.000 0.235 185 R C 2.586 178.881 176.300 -0.010 0.000 1.131 185 R CA 1.149 57.244 56.100 -0.008 0.000 0.960 185 R CB -0.384 29.912 30.300 -0.007 0.000 0.856 185 R HN 0.396 nan 8.270 nan 0.000 0.436 186 I N 0.788 121.351 120.570 -0.011 0.000 2.315 186 I HA -0.252 3.918 4.170 0.000 0.000 0.248 186 I C 2.173 178.279 176.117 -0.018 0.000 1.117 186 I CA 1.119 62.411 61.300 -0.013 0.000 1.404 186 I CB -0.225 37.768 38.000 -0.012 0.000 1.071 186 I HN 0.136 nan 8.210 nan 0.000 0.419 187 L N 0.756 121.967 121.223 -0.021 0.000 2.083 187 L HA -0.236 4.104 4.340 0.000 0.000 0.209 187 L C 2.650 179.503 176.870 -0.030 0.000 1.083 187 L CA 1.417 56.239 54.840 -0.029 0.000 0.752 187 L CB -0.585 41.457 42.059 -0.028 0.000 0.899 187 L HN 0.252 nan 8.230 nan 0.000 0.433 188 K N 0.273 120.661 120.400 -0.020 0.000 2.097 188 K HA -0.167 4.153 4.320 0.000 0.000 0.205 188 K C 2.148 178.739 176.600 -0.015 0.000 1.050 188 K CA 1.265 57.543 56.287 -0.015 0.000 0.938 188 K CB 0.016 32.511 32.500 -0.008 0.000 0.718 188 K HN 0.253 nan 8.250 nan 0.000 0.442 189 M N 0.705 120.297 119.600 -0.014 0.000 2.132 189 M HA -0.139 4.341 4.480 0.000 0.000 0.263 189 M C 2.141 178.431 176.300 -0.016 0.000 1.065 189 M CA 1.326 56.619 55.300 -0.011 0.000 1.122 189 M CB -0.215 32.380 32.600 -0.008 0.000 1.365 189 M HN 0.143 nan 8.290 nan 0.000 0.411 190 L N 0.320 121.526 121.223 -0.027 0.000 2.017 190 L HA -0.226 4.114 4.340 0.000 0.000 0.208 190 L C 2.511 179.347 176.870 -0.056 0.000 1.073 190 L CA 1.705 56.520 54.840 -0.041 0.000 0.745 190 L CB -0.938 41.088 42.059 -0.055 0.000 0.894 190 L HN 0.438 nan 8.230 nan 0.000 0.432 191 E N -0.683 119.480 120.200 -0.063 0.000 2.347 191 E HA -0.196 4.154 4.350 0.000 0.000 0.196 191 E C 1.075 177.665 176.600 -0.017 0.000 1.008 191 E CA 1.028 57.386 56.400 -0.069 0.000 0.852 191 E CB -0.126 29.534 29.700 -0.067 0.000 0.783 191 E HN 0.415 nan 8.360 nan 0.000 0.505 192 D N 1.459 121.854 120.400 -0.009 0.000 2.194 192 D HA -0.056 4.584 4.640 0.000 0.000 0.204 192 D C 1.325 177.633 176.300 0.014 0.000 0.964 192 D CA 0.789 54.793 54.000 0.007 0.000 0.846 192 D CB 0.058 40.860 40.800 0.004 0.000 0.962 192 D HN 0.291 nan 8.370 nan 0.000 0.490 193 Q N 0.574 120.379 119.800 0.007 0.000 2.373 193 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 193 Q C -0.386 175.634 176.000 0.033 0.000 0.942 193 Q CA -0.161 55.651 55.803 0.015 0.000 0.953 193 Q CB 0.090 28.832 28.738 0.006 0.000 1.022 193 Q HN 0.145 nan 8.270 nan 0.000 0.502 194 N N 0.352 119.079 118.700 0.046 0.000 2.725 194 N HA -0.213 4.527 4.740 0.000 0.000 0.251 194 N C 0.074 175.665 175.510 0.135 0.000 1.031 194 N CA 0.717 53.836 53.050 0.116 0.000 0.720 194 N CB -1.176 37.389 38.487 0.130 0.000 0.930 194 N HN 0.395 nan 8.380 nan 0.000 0.543 195 L N -0.918 120.295 121.223 -0.017 0.000 2.500 195 L HA 0.360 4.700 4.340 0.000 0.000 0.219 195 L C 1.313 177.952 176.870 -0.384 0.000 1.057 195 L CA 0.545 55.344 54.840 -0.068 0.000 0.854 195 L CB 0.188 42.215 42.059 -0.053 0.000 1.078 195 L HN 0.327 nan 8.230 nan 0.000 0.480 196 I N -5.734 114.497 120.570 -0.564 0.000 3.352 196 I HA 0.573 4.743 4.170 0.000 0.000 0.316 196 I C -0.812 174.876 176.117 -0.716 0.000 1.214 196 I CA -0.732 60.091 61.300 -0.795 0.000 0.934 196 I CB 2.304 40.087 38.000 -0.362 0.000 1.310 196 I HN -0.322 nan 8.210 nan 0.000 0.475 197 S N 1.462 116.862 115.700 -0.500 0.000 2.776 197 S HA 0.810 5.280 4.470 0.000 0.000 0.284 197 S C -0.816 173.729 174.600 -0.092 0.000 1.160 197 S CA -0.279 57.806 58.200 -0.192 0.000 1.051 197 S CB 1.049 64.235 63.200 -0.024 0.000 1.037 197 S HN 1.018 nan 8.310 nan 0.000 0.485 198 A N 3.542 126.338 122.820 -0.039 0.000 2.292 198 A HA 0.694 5.014 4.320 0.000 0.000 0.319 198 A C -0.781 176.862 177.584 0.099 0.000 1.206 198 A CA -0.394 51.648 52.037 0.008 0.000 0.835 198 A CB 0.504 19.496 19.000 -0.014 0.000 1.164 198 A HN 0.930 nan 8.150 nan 0.000 0.505 199 H N 1.357 120.416 119.070 -0.019 0.000 2.854 199 H HA 0.498 5.054 4.556 -0.000 0.000 0.275 199 H C 0.830 176.156 175.328 -0.004 0.000 1.198 199 H CA 0.602 56.648 56.048 -0.004 0.000 1.489 199 H CB 0.271 30.039 29.762 0.009 0.000 1.519 199 H HN 1.532 nan 8.280 nan 0.000 0.503 200 G N 4.346 113.051 108.800 -0.158 0.000 2.557 200 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 200 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 200 G C 0.523 175.371 174.900 -0.086 0.000 1.162 200 G CA 0.371 45.367 45.100 -0.173 0.000 0.964 200 G HN 0.474 nan 8.290 nan 0.000 0.541 201 K N 1.889 122.240 120.400 -0.081 0.000 2.397 201 K HA 0.316 4.636 4.320 0.000 0.000 0.202 201 K C 0.401 176.985 176.600 -0.027 0.000 1.022 201 K CA 0.534 56.794 56.287 -0.044 0.000 1.141 201 K CB 0.564 33.039 32.500 -0.041 0.000 0.857 201 K HN 0.475 nan 8.250 nan 0.000 0.514 202 T N 1.443 115.986 114.554 -0.017 0.000 2.823 202 T HA 0.604 4.954 4.350 0.000 0.000 0.279 202 T C 0.141 174.853 174.700 0.019 0.000 0.998 202 T CA -0.443 61.666 62.100 0.014 0.000 0.994 202 T CB 1.676 70.577 68.868 0.054 0.000 0.960 202 T HN -0.062 nan 8.240 nan 0.000 0.448 203 I N 1.925 122.491 120.570 -0.008 0.000 2.647 203 I HA 0.474 4.644 4.170 0.000 0.000 0.295 203 I C -0.758 175.308 176.117 -0.084 0.000 1.078 203 I CA -1.313 59.962 61.300 -0.042 0.000 1.048 203 I CB 2.377 40.345 38.000 -0.053 0.000 1.239 203 I HN 0.258 nan 8.210 nan 0.000 0.421 204 V N 6.115 125.947 119.914 -0.136 0.000 2.350 204 V HA 0.262 4.382 4.120 0.000 0.000 0.276 204 V C -0.005 175.960 176.094 -0.215 0.000 1.028 204 V CA -0.665 61.515 62.300 -0.200 0.000 0.860 204 V CB 1.603 33.322 31.823 -0.173 0.000 0.990 204 V HN 0.403 nan 8.190 nan 0.000 0.453 205 V N 6.615 126.458 119.914 -0.119 0.000 2.320 205 V HA 0.309 4.429 4.120 0.000 0.000 0.265 205 V C 0.156 176.301 176.094 0.085 0.000 1.048 205 V CA -0.537 61.718 62.300 -0.075 0.000 0.865 205 V CB -0.529 31.274 31.823 -0.033 0.000 1.043 205 V HN 0.679 nan 8.190 nan 0.000 0.474 206 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 206 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 206 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 206 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758