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 1zwk_1_A DATA FIRST_RESID 4 DATA SEQUENCE PYILVLYYSR HGATAEMARQ IARGVEQGGF EARVRTVPAV STEXXXXXXX DATA SEQUENCE XXXXGALYAT LEDLKNCAGL ALGSPTRFGN MASPLKYFLD GTSSLWLTGS DATA SEQUENCE LVGKPAAVFT STASLHGGQE TTQLSMLLPL LHHGMLVLGI PXXXXXXXXX DATA SEQUENCE XXXXTPYGAS HFAGADGKRS LDEHELTLCR ALGKRLAETA GKL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.529 177.300 0.382 0.000 1.155 4 P CA 0.000 63.215 63.100 0.191 0.000 0.800 4 P CB 0.000 31.715 31.700 0.025 0.000 0.726 5 Y N -0.595 119.886 120.300 0.302 0.000 2.524 5 Y HA 0.734 5.283 4.550 -0.001 0.000 0.347 5 Y C -0.912 175.084 175.900 0.160 0.000 1.005 5 Y CA -1.714 56.540 58.100 0.256 0.000 1.025 5 Y CB 1.157 39.698 38.460 0.136 0.000 1.275 5 Y HN -0.168 nan 8.280 nan 0.000 0.460 6 I N 4.514 125.223 120.570 0.232 0.000 2.331 6 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 6 I C -0.472 175.800 176.117 0.258 0.000 0.998 6 I CA -0.665 60.679 61.300 0.074 0.000 1.267 6 I CB 1.347 39.336 38.000 -0.018 0.000 1.386 6 I HN 0.699 nan 8.210 nan 0.000 0.476 7 L N 8.618 129.980 121.223 0.231 0.000 2.281 7 L HA 0.299 4.638 4.340 -0.001 0.000 0.285 7 L C -0.351 176.635 176.870 0.193 0.000 1.074 7 L CA 0.048 55.050 54.840 0.270 0.000 0.817 7 L CB 0.958 43.177 42.059 0.265 0.000 1.168 7 L HN 0.293 nan 8.230 nan 0.000 0.434 8 V N 7.075 127.109 119.914 0.201 0.000 2.318 8 V HA 0.321 4.441 4.120 -0.001 0.000 0.271 8 V C -0.212 176.071 176.094 0.315 0.000 1.030 8 V CA -0.472 61.981 62.300 0.254 0.000 0.844 8 V CB 0.946 32.888 31.823 0.198 0.000 1.015 8 V HN 0.632 nan 8.190 nan 0.000 0.460 9 L N 8.183 129.580 121.223 0.289 0.000 2.305 9 L HA 0.777 5.116 4.340 -0.001 0.000 0.284 9 L C -0.772 176.223 176.870 0.209 0.000 1.013 9 L CA -0.154 54.786 54.840 0.166 0.000 0.819 9 L CB 1.153 43.250 42.059 0.063 0.000 1.227 9 L HN 0.667 nan 8.230 nan 0.000 0.417 10 Y N 3.359 123.680 120.300 0.036 0.000 2.670 10 Y HA 0.649 5.200 4.550 0.001 0.000 0.334 10 Y C -2.094 173.853 175.900 0.079 0.000 1.185 10 Y CA -1.495 56.616 58.100 0.017 0.000 1.053 10 Y CB 1.051 39.569 38.460 0.098 0.000 1.298 10 Y HN 0.587 nan 8.280 nan 0.000 0.459 11 Y N 0.851 121.162 120.300 0.018 0.000 2.499 11 Y HA 0.747 5.296 4.550 -0.003 0.000 0.347 11 Y C -1.138 174.875 175.900 0.188 0.000 0.987 11 Y CA -0.826 57.258 58.100 -0.027 0.000 1.044 11 Y CB 2.416 40.845 38.460 -0.051 0.000 1.245 11 Y HN 0.876 nan 8.280 nan 0.000 0.461 12 S N 2.933 118.155 115.700 -0.796 0.000 2.548 12 S HA 0.701 5.170 4.470 -0.001 0.000 0.276 12 S C 0.077 174.265 174.600 -0.687 0.000 1.129 12 S CA 0.121 58.068 58.200 -0.423 0.000 0.931 12 S CB 1.322 64.507 63.200 -0.026 0.000 1.068 12 S HN 1.044 nan 8.310 nan 0.000 0.480 13 R N 2.279 122.548 120.500 -0.386 0.000 2.072 13 R HA 0.319 4.658 4.340 -0.001 0.000 0.214 13 R C 0.988 177.068 176.300 -0.366 0.000 1.168 13 R CA 1.336 57.206 56.100 -0.383 0.000 1.020 13 R CB -1.123 28.937 30.300 -0.401 0.000 0.914 13 R HN 0.901 nan 8.270 nan 0.000 0.449 14 H N -1.315 117.732 119.070 -0.038 0.000 2.469 14 H HA 0.423 4.979 4.556 -0.001 0.000 0.286 14 H C 1.033 176.337 175.328 -0.041 0.000 1.106 14 H CA 0.047 56.077 56.048 -0.030 0.000 1.055 14 H CB 1.015 30.767 29.762 -0.016 0.000 1.618 14 H HN 0.736 nan 8.280 nan 0.000 0.559 15 G N 0.734 109.541 108.800 0.012 0.000 2.184 15 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.264 15 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.264 15 G C 1.386 176.257 174.900 -0.049 0.000 0.975 15 G CA 0.491 45.582 45.100 -0.016 0.000 0.642 15 G HN 0.560 nan 8.290 nan 0.000 0.536 16 A N -0.356 122.443 122.820 -0.035 0.000 1.873 16 A HA 0.170 4.490 4.320 -0.001 0.000 0.215 16 A C 2.429 179.942 177.584 -0.119 0.000 1.186 16 A CA 2.753 54.729 52.037 -0.101 0.000 0.616 16 A CB -0.809 18.183 19.000 -0.013 0.000 0.823 16 A HN 0.781 nan 8.150 nan 0.000 0.442 17 T N 0.303 114.839 114.554 -0.030 0.000 2.867 17 T HA 0.056 4.405 4.350 -0.001 0.000 0.268 17 T C 2.153 176.760 174.700 -0.154 0.000 1.057 17 T CA 1.237 63.354 62.100 0.028 0.000 1.136 17 T CB -0.373 68.566 68.868 0.119 0.000 0.874 17 T HN 0.577 nan 8.240 nan 0.000 0.466 18 A N 1.436 124.121 122.820 -0.225 0.000 1.940 18 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 18 A C 2.265 179.650 177.584 -0.332 0.000 1.176 18 A CA 1.577 53.373 52.037 -0.403 0.000 0.631 18 A CB -0.450 18.485 19.000 -0.108 0.000 0.814 18 A HN 0.491 nan 8.150 nan 0.000 0.446 19 E N -0.696 119.367 120.200 -0.229 0.000 2.076 19 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 19 E C 2.096 178.551 176.600 -0.241 0.000 0.979 19 E CA 0.960 57.235 56.400 -0.207 0.000 0.807 19 E CB -0.172 29.420 29.700 -0.180 0.000 0.761 19 E HN 0.690 nan 8.360 nan 0.000 0.454 20 M N 0.370 119.818 119.600 -0.253 0.000 2.106 20 M HA -0.216 4.264 4.480 -0.001 0.000 0.259 20 M C 2.473 178.487 176.300 -0.476 0.000 1.068 20 M CA 1.640 56.761 55.300 -0.299 0.000 1.100 20 M CB -0.370 32.129 32.600 -0.168 0.000 1.351 20 M HN 0.113 nan 8.290 nan 0.000 0.404 21 A N 0.548 123.093 122.820 -0.458 0.000 1.873 21 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 21 A C 2.208 179.596 177.584 -0.327 0.000 1.193 21 A CA 1.618 53.370 52.037 -0.475 0.000 0.629 21 A CB -0.598 17.997 19.000 -0.674 0.000 0.826 21 A HN 0.345 nan 8.150 nan 0.000 0.447 22 R N -0.580 119.763 120.500 -0.262 0.000 2.083 22 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 22 R C 2.298 178.507 176.300 -0.153 0.000 1.137 22 R CA 1.562 57.564 56.100 -0.163 0.000 0.951 22 R CB -0.802 29.418 30.300 -0.133 0.000 0.851 22 R HN 0.635 nan 8.270 nan 0.000 0.434 23 Q N 0.476 120.165 119.800 -0.184 0.000 2.084 23 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 23 Q C 2.383 178.283 176.000 -0.167 0.000 0.978 23 Q CA 1.157 56.866 55.803 -0.158 0.000 0.844 23 Q CB -0.434 28.206 28.738 -0.163 0.000 0.898 23 Q HN 0.386 nan 8.270 nan 0.000 0.426 24 I N 0.867 121.284 120.570 -0.255 0.000 2.194 24 I HA -0.321 3.849 4.170 -0.001 0.000 0.246 24 I C 2.317 178.354 176.117 -0.134 0.000 1.093 24 I CA 1.227 62.380 61.300 -0.245 0.000 1.355 24 I CB -0.412 37.323 38.000 -0.442 0.000 1.046 24 I HN 0.106 nan 8.210 nan 0.000 0.413 25 A N 0.672 123.423 122.820 -0.115 0.000 1.908 25 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 25 A C 2.388 179.957 177.584 -0.025 0.000 1.181 25 A CA 1.416 53.428 52.037 -0.042 0.000 0.627 25 A CB -0.471 18.509 19.000 -0.032 0.000 0.818 25 A HN 0.286 nan 8.150 nan 0.000 0.445 26 R N -0.799 119.673 120.500 -0.046 0.000 2.070 26 R HA -0.128 4.211 4.340 -0.001 0.000 0.233 26 R C 2.470 178.759 176.300 -0.018 0.000 1.137 26 R CA 1.379 57.461 56.100 -0.029 0.000 0.945 26 R CB -1.462 28.813 30.300 -0.042 0.000 0.845 26 R HN 0.521 nan 8.270 nan 0.000 0.430 27 G N 1.290 110.068 108.800 -0.036 0.000 2.574 27 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 27 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 27 G C 1.612 176.517 174.900 0.008 0.000 1.173 27 G CA 1.465 46.551 45.100 -0.023 0.000 0.772 27 G HN 0.200 nan 8.290 nan 0.000 0.585 28 V N 0.586 120.508 119.914 0.013 0.000 2.332 28 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 28 V C 2.689 178.852 176.094 0.114 0.000 1.055 28 V CA 2.473 64.810 62.300 0.061 0.000 1.038 28 V CB -0.544 31.319 31.823 0.066 0.000 0.651 28 V HN 0.500 nan 8.190 nan 0.000 0.450 29 E N -0.324 119.922 120.200 0.077 0.000 2.031 29 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 29 E C 2.353 178.987 176.600 0.058 0.000 0.994 29 E CA 1.371 57.813 56.400 0.070 0.000 0.800 29 E CB -0.203 29.520 29.700 0.038 0.000 0.752 29 E HN 0.657 nan 8.360 nan 0.000 0.447 30 Q N -0.512 119.311 119.800 0.039 0.000 2.197 30 Q HA -0.148 4.192 4.340 -0.001 0.000 0.207 30 Q C 1.957 177.988 176.000 0.051 0.000 0.984 30 Q CA 1.244 57.066 55.803 0.032 0.000 0.869 30 Q CB -0.181 28.568 28.738 0.018 0.000 0.906 30 Q HN 0.298 nan 8.270 nan 0.000 0.426 31 G N -0.987 107.862 108.800 0.082 0.000 3.088 31 G HA2 0.263 4.223 3.960 -0.001 0.000 0.212 31 G HA3 0.263 4.223 3.960 -0.001 0.000 0.212 31 G C 0.759 175.776 174.900 0.196 0.000 1.173 31 G CA 0.231 45.402 45.100 0.119 0.000 0.779 31 G HN 0.464 nan 8.290 nan 0.000 0.540 32 G N -1.446 107.439 108.800 0.141 0.000 2.134 32 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.209 32 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.209 32 G C -0.099 174.757 174.900 -0.074 0.000 0.993 32 G CA -0.203 44.925 45.100 0.046 0.000 0.669 32 G HN 0.300 nan 8.290 nan 0.000 0.519 33 F N 0.155 120.118 119.950 0.022 0.000 2.603 33 F HA 0.688 5.214 4.527 -0.001 0.000 0.317 33 F C 0.428 176.258 175.800 0.050 0.000 1.066 33 F CA -0.015 58.007 58.000 0.037 0.000 0.941 33 F CB 1.483 40.505 39.000 0.036 0.000 1.291 33 F HN 0.216 nan 8.300 nan 0.000 0.472 34 E N 0.893 121.244 120.200 0.252 0.000 2.259 34 E HA 0.635 4.984 4.350 -0.001 0.000 0.281 34 E C -0.632 176.113 176.600 0.241 0.000 1.037 34 E CA -0.385 56.132 56.400 0.195 0.000 0.854 34 E CB 0.689 30.488 29.700 0.164 0.000 1.051 34 E HN 0.838 nan 8.360 nan 0.000 0.409 35 A N 3.162 126.073 122.820 0.152 0.000 2.320 35 A HA 0.579 4.898 4.320 -0.001 0.000 0.287 35 A C 0.404 178.046 177.584 0.096 0.000 1.181 35 A CA -0.444 51.673 52.037 0.134 0.000 0.831 35 A CB 0.250 19.296 19.000 0.077 0.000 1.102 35 A HN 0.644 nan 8.150 nan 0.000 0.513 36 R N 3.514 124.084 120.500 0.117 0.000 2.278 36 R HA 0.457 4.797 4.340 -0.001 0.000 0.322 36 R C -1.442 174.899 176.300 0.068 0.000 1.058 36 R CA -0.272 55.833 56.100 0.008 0.000 0.991 36 R CB 0.491 30.680 30.300 -0.185 0.000 1.140 36 R HN 0.474 nan 8.270 nan 0.000 0.518 37 V N 5.884 125.838 119.914 0.065 0.000 2.432 37 V HA 0.402 4.521 4.120 -0.001 0.000 0.271 37 V C 0.176 176.343 176.094 0.121 0.000 1.046 37 V CA -0.233 62.145 62.300 0.129 0.000 0.945 37 V CB 0.981 32.873 31.823 0.115 0.000 0.992 37 V HN 0.661 nan 8.190 nan 0.000 0.471 38 R N 2.496 123.078 120.500 0.137 0.000 2.771 38 R HA 0.694 5.034 4.340 -0.001 0.000 0.274 38 R C -0.272 175.899 176.300 -0.214 0.000 0.987 38 R CA -0.578 55.516 56.100 -0.010 0.000 0.908 38 R CB 2.175 32.442 30.300 -0.054 0.000 1.213 38 R HN 0.686 nan 8.270 nan 0.000 0.468 39 T N -0.616 113.753 114.554 -0.309 0.000 2.724 39 T HA 0.722 5.072 4.350 -0.001 0.000 0.274 39 T C -0.895 173.692 174.700 -0.190 0.000 0.984 39 T CA -0.523 61.273 62.100 -0.507 0.000 1.024 39 T CB 1.319 69.802 68.868 -0.642 0.000 1.320 39 T HN 0.384 nan 8.240 nan 0.000 0.555 40 V N -0.007 119.834 119.914 -0.122 0.000 3.040 40 V HA 0.888 5.008 4.120 -0.001 0.000 0.312 40 V C -2.971 173.018 176.094 -0.174 0.000 1.115 40 V CA -2.619 59.575 62.300 -0.177 0.000 0.998 40 V CB 1.285 32.995 31.823 -0.189 0.000 1.042 40 V HN 0.725 nan 8.190 nan 0.000 0.433 41 P HA 0.455 nan 4.420 nan 0.000 0.277 41 P C -0.083 177.143 177.300 -0.122 0.000 1.240 41 P CA -0.024 62.779 63.100 -0.495 0.000 0.798 41 P CB 0.744 31.994 31.700 -0.751 0.000 0.979 42 A N 1.789 124.610 122.820 0.001 0.000 2.547 42 A HA 0.356 4.676 4.320 -0.001 0.000 0.233 42 A C 0.436 177.946 177.584 -0.124 0.000 1.067 42 A CA 0.131 52.160 52.037 -0.013 0.000 0.763 42 A CB -0.562 18.464 19.000 0.043 0.000 1.007 42 A HN 0.486 nan 8.150 nan 0.000 0.506 43 V N -0.175 119.634 119.914 -0.175 0.000 2.919 43 V HA 0.963 5.083 4.120 -0.001 0.000 0.316 43 V C -0.071 175.916 176.094 -0.178 0.000 1.077 43 V CA 0.138 62.285 62.300 -0.254 0.000 0.977 43 V CB 1.369 32.948 31.823 -0.406 0.000 1.039 43 V HN 1.861 nan 8.190 nan 0.000 0.441 44 S N 0.488 116.078 115.700 -0.184 0.000 2.643 44 S HA 0.535 5.005 4.470 -0.001 0.000 0.270 44 S C 0.410 174.938 174.600 -0.120 0.000 1.166 44 S CA 0.083 58.211 58.200 -0.120 0.000 0.815 44 S CB 1.246 64.400 63.200 -0.076 0.000 1.139 44 S HN 1.709 nan 8.310 nan 0.000 0.472 45 T N -1.592 112.913 114.554 -0.081 0.000 3.039 45 T HA 0.400 4.749 4.350 -0.001 0.000 0.250 45 T C 0.308 174.979 174.700 -0.049 0.000 1.052 45 T CA 0.469 62.530 62.100 -0.065 0.000 1.125 45 T CB -0.349 68.490 68.868 -0.048 0.000 0.908 45 T HN 0.730 nan 8.240 nan 0.000 0.473 59 A N -0.862 121.951 122.820 -0.012 0.000 2.313 59 A HA 0.697 5.016 4.320 -0.001 0.000 0.261 59 A C 0.226 177.717 177.584 -0.155 0.000 1.090 59 A CA -0.201 51.821 52.037 -0.024 0.000 0.807 59 A CB 0.640 19.708 19.000 0.112 0.000 1.055 59 A HN 1.252 nan 8.150 nan 0.000 0.492 60 L N 0.153 121.291 121.223 -0.141 0.000 2.464 60 L HA 0.237 4.576 4.340 -0.001 0.000 0.264 60 L C -0.580 176.195 176.870 -0.157 0.000 1.199 60 L CA 0.417 55.132 54.840 -0.208 0.000 0.818 60 L CB 0.070 42.061 42.059 -0.113 0.000 1.102 60 L HN 0.576 nan 8.230 nan 0.000 0.473 61 Y N 2.044 122.298 120.300 -0.076 0.000 2.319 61 Y HA 0.474 5.023 4.550 -0.002 0.000 0.328 61 Y C 0.696 176.519 175.900 -0.128 0.000 1.133 61 Y CA -0.788 57.244 58.100 -0.113 0.000 1.265 61 Y CB 0.372 38.796 38.460 -0.060 0.000 1.218 61 Y HN 0.664 nan 8.280 nan 0.000 0.508 62 A N 2.206 124.984 122.820 -0.071 0.000 2.332 62 A HA 0.593 4.912 4.320 -0.001 0.000 0.258 62 A C 0.352 177.939 177.584 0.006 0.000 1.087 62 A CA 0.029 51.962 52.037 -0.175 0.000 0.802 62 A CB -0.020 18.653 19.000 -0.544 0.000 1.042 62 A HN 0.786 nan 8.150 nan 0.000 0.489 63 T N -0.888 113.769 114.554 0.172 0.000 2.916 63 T HA 0.507 4.856 4.350 -0.001 0.000 0.292 63 T C 0.710 175.633 174.700 0.372 0.000 1.064 63 T CA -0.665 61.610 62.100 0.291 0.000 1.011 63 T CB 0.765 69.727 68.868 0.156 0.000 1.152 63 T HN 0.230 nan 8.240 nan 0.000 0.510 64 L N 0.798 122.157 121.223 0.225 0.000 2.043 64 L HA -0.055 4.284 4.340 -0.001 0.000 0.212 64 L C 2.867 179.801 176.870 0.107 0.000 1.075 64 L CA 1.743 56.634 54.840 0.085 0.000 0.752 64 L CB -0.677 41.364 42.059 -0.029 0.000 0.891 64 L HN 0.752 nan 8.230 nan 0.000 0.432 65 E N -0.442 119.823 120.200 0.108 0.000 2.204 65 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 65 E C 1.743 178.434 176.600 0.152 0.000 0.989 65 E CA 0.932 57.394 56.400 0.104 0.000 0.824 65 E CB -0.196 29.555 29.700 0.085 0.000 0.756 65 E HN 0.547 nan 8.360 nan 0.000 0.477 66 D N 0.857 121.361 120.400 0.173 0.000 2.123 66 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 66 D C 2.125 178.584 176.300 0.264 0.000 0.992 66 D CA 0.707 54.840 54.000 0.222 0.000 0.833 66 D CB -0.147 40.748 40.800 0.158 0.000 0.954 66 D HN 0.188 nan 8.370 nan 0.000 0.455 67 L N 0.426 121.769 121.223 0.200 0.000 2.072 67 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 67 L C 2.467 179.374 176.870 0.062 0.000 1.079 67 L CA 0.831 55.748 54.840 0.129 0.000 0.752 67 L CB -0.111 42.008 42.059 0.101 0.000 0.906 67 L HN -0.049 nan 8.230 nan 0.000 0.436 68 K N -0.015 120.423 120.400 0.065 0.000 2.152 68 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 68 K C 1.285 177.903 176.600 0.031 0.000 1.048 68 K CA 1.565 57.875 56.287 0.037 0.000 0.933 68 K CB 0.142 32.668 32.500 0.044 0.000 0.721 68 K HN 0.306 nan 8.250 nan 0.000 0.447 69 N N 0.194 118.937 118.700 0.071 0.000 2.205 69 N HA 0.031 4.771 4.740 -0.001 0.000 0.201 69 N C 0.136 175.508 175.510 -0.229 0.000 1.128 69 N CA 0.269 53.340 53.050 0.035 0.000 0.867 69 N CB -0.012 38.587 38.487 0.187 0.000 0.996 69 N HN 0.321 nan 8.380 nan 0.000 0.503 70 C N -0.231 118.882 119.300 -0.312 0.000 2.657 70 C HA 0.625 5.084 4.460 -0.001 0.000 0.404 70 C C 1.963 176.717 174.990 -0.394 0.000 1.291 70 C CA -0.839 57.766 59.018 -0.688 0.000 2.218 70 C CB 0.355 27.928 27.740 -0.279 0.000 2.687 70 C HN 0.335 nan 8.230 nan 0.000 0.634 71 A N 1.889 124.476 122.820 -0.389 0.000 2.169 71 A HA 0.589 4.908 4.320 -0.001 0.000 0.212 71 A C 1.102 178.556 177.584 -0.217 0.000 1.153 71 A CA 0.806 52.715 52.037 -0.213 0.000 0.756 71 A CB -0.712 18.216 19.000 -0.121 0.000 0.813 71 A HN 2.168 nan 8.150 nan 0.000 0.471 72 G N -1.925 106.751 108.800 -0.208 0.000 2.338 72 G HA2 0.495 4.455 3.960 -0.001 0.000 0.295 72 G HA3 0.495 4.455 3.960 -0.001 0.000 0.295 72 G C -2.018 172.832 174.900 -0.082 0.000 1.461 72 G CA -0.193 44.816 45.100 -0.152 0.000 0.817 72 G HN 0.897 nan 8.290 nan 0.000 0.556 73 L N 0.024 121.230 121.223 -0.029 0.000 2.482 73 L HA 0.931 5.270 4.340 -0.001 0.000 0.263 73 L C -0.503 176.414 176.870 0.079 0.000 0.957 73 L CA -0.438 54.423 54.840 0.036 0.000 0.836 73 L CB 1.989 44.067 42.059 0.031 0.000 1.324 73 L HN 1.672 nan 8.230 nan 0.000 0.406 74 A N 4.472 127.382 122.820 0.150 0.000 2.330 74 A HA 0.767 5.086 4.320 -0.001 0.000 0.313 74 A C -1.771 175.996 177.584 0.305 0.000 1.124 74 A CA -0.425 51.771 52.037 0.265 0.000 0.774 74 A CB 1.200 20.389 19.000 0.314 0.000 1.198 74 A HN 0.747 nan 8.150 nan 0.000 0.465 75 L N 2.592 123.899 121.223 0.141 0.000 2.313 75 L HA 0.830 5.170 4.340 -0.001 0.000 0.283 75 L C 0.240 176.756 176.870 -0.591 0.000 1.013 75 L CA 0.149 54.941 54.840 -0.079 0.000 0.816 75 L CB 1.777 43.819 42.059 -0.028 0.000 1.236 75 L HN 0.792 nan 8.230 nan 0.000 0.419 76 G N 2.006 110.352 108.800 -0.757 0.000 2.591 76 G HA2 0.655 4.614 3.960 -0.001 0.000 0.306 76 G HA3 0.655 4.614 3.960 -0.001 0.000 0.306 76 G C -1.677 173.028 174.900 -0.325 0.000 1.334 76 G CA -0.340 44.032 45.100 -1.213 0.000 0.981 76 G HN 0.706 nan 8.290 nan 0.000 0.491 77 S N 1.517 117.095 115.700 -0.203 0.000 2.547 77 S HA 0.790 5.259 4.470 -0.001 0.000 0.270 77 S C -3.096 171.530 174.600 0.043 0.000 1.150 77 S CA -1.030 57.180 58.200 0.017 0.000 0.850 77 S CB 2.488 65.703 63.200 0.025 0.000 1.118 77 S HN 0.432 nan 8.310 nan 0.000 0.461 78 P HA 0.194 nan 4.420 nan 0.000 0.275 78 P C -0.231 177.095 177.300 0.043 0.000 1.228 78 P CA -0.023 63.121 63.100 0.073 0.000 0.786 78 P CB -0.027 31.715 31.700 0.071 0.000 0.927 79 T N 1.403 115.977 114.554 0.034 0.000 2.784 79 T HA 0.183 4.533 4.350 -0.001 0.000 0.291 79 T C 0.370 175.038 174.700 -0.054 0.000 0.942 79 T CA -0.586 61.520 62.100 0.009 0.000 1.161 79 T CB -0.324 68.558 68.868 0.023 0.000 0.885 79 T HN 0.211 nan 8.240 nan 0.000 0.534 80 R N 3.297 123.763 120.500 -0.057 0.000 2.352 80 R HA 0.273 4.612 4.340 -0.001 0.000 0.304 80 R C -0.502 175.768 176.300 -0.051 0.000 1.104 80 R CA -1.184 54.821 56.100 -0.158 0.000 0.991 80 R CB -0.297 29.964 30.300 -0.065 0.000 1.140 80 R HN 0.782 nan 8.270 nan 0.000 0.540 81 F N 1.448 121.420 119.950 0.035 0.000 2.969 81 F HA -0.268 4.257 4.527 -0.003 0.000 0.273 81 F C 1.390 177.203 175.800 0.022 0.000 0.986 81 F CA 1.356 59.373 58.000 0.027 0.000 0.926 81 F CB -1.872 37.140 39.000 0.020 0.000 0.887 81 F HN 0.890 nan 8.300 nan 0.000 0.816 82 G N -1.046 107.832 108.800 0.129 0.000 2.184 82 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.264 82 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.264 82 G C 0.255 175.195 174.900 0.067 0.000 0.975 82 G CA 0.406 45.560 45.100 0.090 0.000 0.642 82 G HN 0.610 nan 8.290 nan 0.000 0.536 83 N N -0.368 118.376 118.700 0.073 0.000 2.469 83 N HA 0.684 5.423 4.740 -0.001 0.000 0.286 83 N C 0.579 176.110 175.510 0.035 0.000 1.275 83 N CA -0.381 52.700 53.050 0.050 0.000 0.790 83 N CB 0.953 39.475 38.487 0.059 0.000 1.446 83 N HN 0.528 nan 8.380 nan 0.000 0.501 84 M N -0.022 119.592 119.600 0.023 0.000 2.226 84 M HA 0.544 5.023 4.480 -0.001 0.000 0.324 84 M C 0.232 176.536 176.300 0.006 0.000 1.112 84 M CA -0.344 54.964 55.300 0.013 0.000 1.176 84 M CB 0.427 33.031 32.600 0.006 0.000 1.430 84 M HN 0.419 nan 8.290 nan 0.000 0.462 85 A N 2.344 125.163 122.820 -0.002 0.000 2.477 85 A HA 0.323 4.642 4.320 -0.001 0.000 0.246 85 A C 1.143 178.647 177.584 -0.133 0.000 1.078 85 A CA -0.115 51.888 52.037 -0.058 0.000 0.770 85 A CB -0.090 18.892 19.000 -0.031 0.000 1.011 85 A HN 1.045 nan 8.150 nan 0.000 0.494 86 S N 2.685 118.302 115.700 -0.139 0.000 2.383 86 S HA -0.119 4.350 4.470 -0.001 0.000 0.229 86 S C -0.912 173.603 174.600 -0.141 0.000 1.030 86 S CA 1.711 59.847 58.200 -0.106 0.000 1.002 86 S CB -1.525 61.626 63.200 -0.081 0.000 0.829 86 S HN 0.664 nan 8.310 nan 0.000 0.467 87 P HA -0.007 nan 4.420 nan 0.000 0.218 87 P C 1.564 178.778 177.300 -0.144 0.000 1.149 87 P CA 0.475 63.379 63.100 -0.327 0.000 0.817 87 P CB -0.068 31.163 31.700 -0.782 0.000 0.785 88 L N 0.002 121.116 121.223 -0.181 0.000 2.044 88 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 88 L C 2.255 179.167 176.870 0.070 0.000 1.075 88 L CA 2.023 56.860 54.840 -0.004 0.000 0.747 88 L CB -1.316 40.746 42.059 0.006 0.000 0.903 88 L HN -0.266 nan 8.230 nan 0.000 0.435 89 K N -1.203 119.214 120.400 0.028 0.000 2.074 89 K HA -0.298 4.021 4.320 -0.001 0.000 0.209 89 K C 2.196 178.835 176.600 0.064 0.000 1.048 89 K CA 1.972 58.283 56.287 0.040 0.000 0.926 89 K CB -0.818 31.695 32.500 0.022 0.000 0.713 89 K HN 0.438 nan 8.250 nan 0.000 0.444 90 Y N -0.331 119.951 120.300 -0.031 0.000 2.165 90 Y HA -0.207 4.346 4.550 0.005 0.000 0.286 90 Y C 1.906 177.812 175.900 0.010 0.000 1.155 90 Y CA 1.982 60.066 58.100 -0.026 0.000 1.164 90 Y CB -0.538 37.893 38.460 -0.048 0.000 0.978 90 Y HN 0.182 nan 8.280 nan 0.000 0.513 91 F N -0.197 119.680 119.950 -0.122 0.000 2.186 91 F HA -0.164 4.360 4.527 -0.005 0.000 0.299 91 F C 1.812 177.515 175.800 -0.161 0.000 1.090 91 F CA 1.487 59.381 58.000 -0.177 0.000 1.307 91 F CB -0.386 38.571 39.000 -0.073 0.000 1.019 91 F HN 0.027 nan 8.300 nan 0.000 0.489 92 L N -0.205 120.989 121.223 -0.047 0.000 2.072 92 L HA -0.187 4.152 4.340 -0.001 0.000 0.205 92 L C 2.031 178.806 176.870 -0.159 0.000 1.079 92 L CA 1.318 56.104 54.840 -0.091 0.000 0.752 92 L CB -0.876 41.205 42.059 0.037 0.000 0.906 92 L HN -0.022 nan 8.230 nan 0.000 0.436 93 D N 0.488 120.790 120.400 -0.162 0.000 2.239 93 D HA -0.162 4.478 4.640 -0.001 0.000 0.202 93 D C 1.815 177.963 176.300 -0.253 0.000 0.993 93 D CA 1.391 55.283 54.000 -0.179 0.000 0.874 93 D CB -0.261 40.452 40.800 -0.146 0.000 0.922 93 D HN 0.344 nan 8.370 nan 0.000 0.464 94 G N -0.451 108.114 108.800 -0.391 0.000 3.379 94 G HA2 0.040 3.999 3.960 -0.001 0.000 0.253 94 G HA3 0.040 3.999 3.960 -0.001 0.000 0.253 94 G C 0.901 175.598 174.900 -0.339 0.000 1.262 94 G CA 0.595 45.460 45.100 -0.392 0.000 0.959 94 G HN 0.333 nan 8.290 nan 0.000 0.524 95 T N -3.671 110.741 114.554 -0.238 0.000 3.182 95 T HA 0.213 4.562 4.350 -0.001 0.000 0.277 95 T C 2.045 176.743 174.700 -0.003 0.000 1.013 95 T CA 0.532 62.553 62.100 -0.131 0.000 0.900 95 T CB 0.280 69.102 68.868 -0.077 0.000 1.098 95 T HN 0.012 nan 8.240 nan 0.000 0.543 96 S N 2.472 118.134 115.700 -0.063 0.000 2.380 96 S HA -0.256 4.213 4.470 -0.001 0.000 0.229 96 S C 2.241 176.825 174.600 -0.026 0.000 1.050 96 S CA 1.899 60.063 58.200 -0.060 0.000 1.100 96 S CB -1.094 62.059 63.200 -0.078 0.000 0.984 96 S HN 0.746 nan 8.310 nan 0.000 0.434 97 S N 1.709 117.389 115.700 -0.032 0.000 2.393 97 S HA -0.222 4.247 4.470 -0.001 0.000 0.235 97 S C 1.829 176.438 174.600 0.014 0.000 1.061 97 S CA 1.816 60.005 58.200 -0.017 0.000 1.129 97 S CB -0.776 62.407 63.200 -0.028 0.000 1.011 97 S HN 0.464 nan 8.310 nan 0.000 0.436 98 L N -0.127 121.121 121.223 0.041 0.000 2.042 98 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 98 L C 3.155 180.128 176.870 0.171 0.000 1.076 98 L CA 2.258 57.151 54.840 0.089 0.000 0.749 98 L CB -1.037 41.056 42.059 0.056 0.000 0.893 98 L HN 0.739 nan 8.230 nan 0.000 0.432 99 W N -0.213 121.203 121.300 0.194 0.000 2.407 99 W HA -0.081 4.578 4.660 -0.001 0.000 0.305 99 W C 2.238 178.749 176.519 -0.014 0.000 1.196 99 W CA 1.242 58.583 57.345 -0.005 0.000 1.311 99 W CB -0.849 28.383 29.460 -0.379 0.000 1.135 99 W HN 0.113 nan 8.180 nan 0.000 0.514 100 L N 1.444 122.655 121.223 -0.020 0.000 2.012 100 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 100 L C 2.741 179.609 176.870 -0.002 0.000 1.073 100 L CA 2.505 57.333 54.840 -0.019 0.000 0.748 100 L CB -0.676 41.369 42.059 -0.023 0.000 0.891 100 L HN 0.449 nan 8.230 nan 0.000 0.431 101 T N -3.036 111.524 114.554 0.010 0.000 3.252 101 T HA 0.167 4.516 4.350 -0.001 0.000 0.250 101 T C 1.138 175.852 174.700 0.024 0.000 1.123 101 T CA 0.237 62.345 62.100 0.014 0.000 1.006 101 T CB -0.430 68.446 68.868 0.014 0.000 0.992 101 T HN 0.549 nan 8.240 nan 0.000 0.547 102 G N 1.042 109.861 108.800 0.032 0.000 2.371 102 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.299 102 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.299 102 G C 0.055 174.988 174.900 0.055 0.000 1.014 102 G CA 0.441 45.567 45.100 0.044 0.000 1.097 102 G HN 0.846 nan 8.290 nan 0.000 0.512 103 S N -1.249 114.496 115.700 0.076 0.000 2.719 103 S HA 0.749 5.218 4.470 -0.001 0.000 0.285 103 S C 1.727 176.374 174.600 0.079 0.000 1.137 103 S CA 0.131 58.367 58.200 0.059 0.000 1.012 103 S CB 0.601 63.821 63.200 0.032 0.000 1.134 103 S HN 1.254 nan 8.310 nan 0.000 0.544 104 L N -1.066 120.169 121.223 0.020 0.000 5.308 104 L HA -0.152 4.188 4.340 -0.001 0.000 0.421 104 L C 0.658 177.544 176.870 0.027 0.000 0.927 104 L CA 0.568 55.407 54.840 -0.000 0.000 1.529 104 L CB -2.121 39.909 42.059 -0.048 0.000 1.599 104 L HN 0.486 nan 8.230 nan 0.000 0.629 105 V N 1.512 121.453 119.914 0.046 0.000 2.617 105 V HA 0.338 4.457 4.120 -0.001 0.000 0.304 105 V C 1.658 177.762 176.094 0.016 0.000 1.040 105 V CA 1.847 64.169 62.300 0.037 0.000 1.149 105 V CB 0.986 32.830 31.823 0.035 0.000 0.914 105 V HN 0.691 nan 8.190 nan 0.000 0.487 106 G N 4.910 113.717 108.800 0.012 0.000 2.284 106 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.247 106 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.247 106 G C 0.270 175.166 174.900 -0.008 0.000 1.012 106 G CA 0.451 45.553 45.100 0.003 0.000 0.618 106 G HN 0.757 nan 8.290 nan 0.000 0.521 107 K N 2.179 122.571 120.400 -0.013 0.000 2.174 107 K HA 0.494 4.814 4.320 -0.001 0.000 0.275 107 K C -2.391 174.190 176.600 -0.032 0.000 1.015 107 K CA -1.717 54.548 56.287 -0.035 0.000 0.933 107 K CB 1.739 34.209 32.500 -0.050 0.000 1.025 107 K HN 0.139 nan 8.250 nan 0.000 0.463 108 P HA 0.156 nan 4.420 nan 0.000 0.274 108 P C -1.286 175.996 177.300 -0.030 0.000 1.237 108 P CA -0.390 62.686 63.100 -0.040 0.000 0.793 108 P CB 1.143 32.804 31.700 -0.065 0.000 0.977 109 A N 0.551 123.370 122.820 -0.002 0.000 2.594 109 A HA 0.772 5.091 4.320 -0.001 0.000 0.295 109 A C -1.434 176.178 177.584 0.047 0.000 1.071 109 A CA -0.396 51.655 52.037 0.023 0.000 0.685 109 A CB 1.493 20.512 19.000 0.031 0.000 1.285 109 A HN 0.630 nan 8.150 nan 0.000 0.405 110 A N 0.018 122.885 122.820 0.078 0.000 2.569 110 A HA 0.942 5.262 4.320 -0.001 0.000 0.290 110 A C -0.465 177.214 177.584 0.158 0.000 1.136 110 A CA -0.036 52.067 52.037 0.111 0.000 0.710 110 A CB 1.198 20.264 19.000 0.109 0.000 1.303 110 A HN 2.374 nan 8.150 nan 0.000 0.413 111 V N -1.669 118.351 119.914 0.177 0.000 3.001 111 V HA 1.016 5.135 4.120 -0.001 0.000 0.314 111 V C -0.808 175.463 176.094 0.295 0.000 1.099 111 V CA -0.933 61.460 62.300 0.155 0.000 0.989 111 V CB 1.311 33.171 31.823 0.063 0.000 1.040 111 V HN 1.652 nan 8.190 nan 0.000 0.434 112 F N -0.283 119.706 119.950 0.066 0.000 2.654 112 F HA 0.981 5.508 4.527 -0.001 0.000 0.308 112 F C -0.496 175.347 175.800 0.072 0.000 1.108 112 F CA -0.159 57.876 58.000 0.059 0.000 0.957 112 F CB 1.461 40.480 39.000 0.031 0.000 1.309 112 F HN 0.941 nan 8.300 nan 0.000 0.446 113 T N -1.431 113.254 114.554 0.218 0.000 2.868 113 T HA 0.719 5.068 4.350 -0.001 0.000 0.306 113 T C -1.313 173.504 174.700 0.196 0.000 1.224 113 T CA -0.782 61.397 62.100 0.131 0.000 1.012 113 T CB 1.445 70.370 68.868 0.094 0.000 1.221 113 T HN 1.073 nan 8.240 nan 0.000 0.499 114 S N 0.062 115.861 115.700 0.166 0.000 2.526 114 S HA 0.779 5.248 4.470 -0.001 0.000 0.293 114 S C -0.975 173.719 174.600 0.155 0.000 1.092 114 S CA -0.430 57.895 58.200 0.208 0.000 0.980 114 S CB 1.849 65.170 63.200 0.201 0.000 1.048 114 S HN 1.095 nan 8.310 nan 0.000 0.483 115 T N 2.010 116.666 114.554 0.170 0.000 2.912 115 T HA 0.676 5.025 4.350 -0.001 0.000 0.299 115 T C -0.074 174.726 174.700 0.168 0.000 1.052 115 T CA -0.095 62.091 62.100 0.143 0.000 0.996 115 T CB 1.356 70.309 68.868 0.141 0.000 1.070 115 T HN 0.898 nan 8.240 nan 0.000 0.465 116 A N 2.788 125.685 122.820 0.127 0.000 2.577 116 A HA 0.600 4.919 4.320 -0.001 0.000 0.280 116 A C 0.544 178.265 177.584 0.229 0.000 1.331 116 A CA -0.264 51.837 52.037 0.105 0.000 0.935 116 A CB -0.293 18.744 19.000 0.062 0.000 1.082 116 A HN 0.627 nan 8.150 nan 0.000 0.525 117 S N -2.057 113.849 115.700 0.344 0.000 2.547 117 S HA 0.552 5.021 4.470 -0.001 0.000 0.281 117 S C 1.020 175.679 174.600 0.098 0.000 1.118 117 S CA 0.039 58.374 58.200 0.225 0.000 0.947 117 S CB 1.091 64.352 63.200 0.103 0.000 1.053 117 S HN 0.992 nan 8.310 nan 0.000 0.482 118 L N 3.912 125.127 121.223 -0.012 0.000 1.993 118 L HA 0.181 4.521 4.340 -0.001 0.000 0.206 118 L C 2.903 179.696 176.870 -0.128 0.000 1.074 118 L CA 2.819 57.531 54.840 -0.213 0.000 0.746 118 L CB -2.805 39.176 42.059 -0.130 0.000 0.896 118 L HN 1.235 nan 8.230 nan 0.000 0.435 119 H N -1.112 117.932 119.070 -0.045 0.000 2.275 119 H HA 0.204 4.759 4.556 -0.001 0.000 0.287 119 H C 2.195 177.511 175.328 -0.020 0.000 1.097 119 H CA 3.594 59.631 56.048 -0.019 0.000 1.169 119 H CB -0.763 29.009 29.762 0.016 0.000 1.349 119 H HN 2.031 nan 8.280 nan 0.000 0.501 120 G N -5.113 103.687 108.800 -0.001 0.000 2.452 120 G HA2 0.534 4.494 3.960 -0.001 0.000 0.224 120 G HA3 0.534 4.494 3.960 -0.001 0.000 0.224 120 G C 1.031 175.951 174.900 0.034 0.000 1.208 120 G CA 1.184 46.289 45.100 0.008 0.000 0.946 120 G HN 1.885 nan 8.290 nan 0.000 0.481 121 G N -1.219 107.607 108.800 0.043 0.000 2.192 121 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.193 121 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.193 121 G C 1.004 175.937 174.900 0.056 0.000 0.999 121 G CA 1.230 46.361 45.100 0.051 0.000 0.659 121 G HN 0.733 nan 8.290 nan 0.000 0.503 122 Q N 0.098 119.937 119.800 0.066 0.000 2.062 122 Q HA 0.046 4.386 4.340 -0.001 0.000 0.196 122 Q C 2.264 178.323 176.000 0.099 0.000 0.967 122 Q CA 1.372 57.225 55.803 0.083 0.000 0.832 122 Q CB -0.072 28.724 28.738 0.097 0.000 0.899 122 Q HN 0.706 nan 8.270 nan 0.000 0.442 123 E N 0.165 120.439 120.200 0.123 0.000 2.070 123 E HA -0.208 4.142 4.350 -0.001 0.000 0.197 123 E C 2.117 178.734 176.600 0.028 0.000 1.004 123 E CA 1.962 58.467 56.400 0.176 0.000 0.805 123 E CB -0.103 29.737 29.700 0.234 0.000 0.744 123 E HN 0.472 nan 8.360 nan 0.000 0.451 124 T N -1.024 113.539 114.554 0.014 0.000 2.746 124 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 124 T C 2.079 176.767 174.700 -0.019 0.000 1.039 124 T CA 1.657 63.742 62.100 -0.025 0.000 1.142 124 T CB -0.679 68.191 68.868 0.005 0.000 0.866 124 T HN 0.030 nan 8.240 nan 0.000 0.444 125 T N 2.162 116.725 114.554 0.015 0.000 2.777 125 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 125 T C 2.182 176.887 174.700 0.010 0.000 1.040 125 T CA 1.357 63.467 62.100 0.018 0.000 1.141 125 T CB -0.405 68.482 68.868 0.032 0.000 0.868 125 T HN 0.488 nan 8.240 nan 0.000 0.444 126 Q N 0.210 120.026 119.800 0.027 0.000 2.061 126 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 126 Q C 2.330 178.319 176.000 -0.018 0.000 0.984 126 Q CA 1.195 57.021 55.803 0.039 0.000 0.846 126 Q CB -0.393 28.419 28.738 0.125 0.000 0.902 126 Q HN 0.285 nan 8.270 nan 0.000 0.421 127 L N 0.816 121.973 121.223 -0.110 0.000 2.012 127 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 127 L C 2.355 179.176 176.870 -0.081 0.000 1.073 127 L CA 2.442 57.170 54.840 -0.186 0.000 0.748 127 L CB -0.936 40.946 42.059 -0.296 0.000 0.891 127 L HN 0.267 nan 8.230 nan 0.000 0.431 128 S N -1.565 114.108 115.700 -0.045 0.000 2.442 128 S HA -0.210 4.260 4.470 -0.001 0.000 0.236 128 S C 1.813 176.418 174.600 0.009 0.000 1.007 128 S CA 1.486 59.680 58.200 -0.011 0.000 0.965 128 S CB -0.608 62.593 63.200 0.002 0.000 0.773 128 S HN 0.558 nan 8.310 nan 0.000 0.504 129 M N 0.308 119.912 119.600 0.006 0.000 2.476 129 M HA 0.297 4.776 4.480 -0.001 0.000 0.262 129 M C 1.728 178.048 176.300 0.033 0.000 1.111 129 M CA 0.596 55.907 55.300 0.019 0.000 1.127 129 M CB -0.281 32.321 32.600 0.003 0.000 1.376 129 M HN 0.258 nan 8.290 nan 0.000 0.465 130 L N -0.012 121.225 121.223 0.024 0.000 2.217 130 L HA -0.112 4.228 4.340 -0.001 0.000 0.211 130 L C 2.153 179.047 176.870 0.041 0.000 1.107 130 L CA 0.597 55.456 54.840 0.032 0.000 0.783 130 L CB -0.600 41.468 42.059 0.015 0.000 0.919 130 L HN 0.305 nan 8.230 nan 0.000 0.442 131 L N 0.222 121.470 121.223 0.042 0.000 1.956 131 L HA -0.188 4.152 4.340 -0.001 0.000 0.216 131 L C -0.046 176.937 176.870 0.187 0.000 1.073 131 L CA 1.696 56.583 54.840 0.079 0.000 0.762 131 L CB -2.275 39.840 42.059 0.093 0.000 0.889 131 L HN 0.243 nan 8.230 nan 0.000 0.433 132 P HA -0.179 nan 4.420 nan 0.000 0.216 132 P C 1.977 179.419 177.300 0.236 0.000 1.150 132 P CA 1.581 64.822 63.100 0.235 0.000 0.837 132 P CB -0.062 31.723 31.700 0.141 0.000 0.786 133 L N -1.352 119.966 121.223 0.159 0.000 2.042 133 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 133 L C 2.759 179.700 176.870 0.119 0.000 1.076 133 L CA 1.282 56.204 54.840 0.137 0.000 0.749 133 L CB -1.118 40.990 42.059 0.082 0.000 0.893 133 L HN -0.091 nan 8.230 nan 0.000 0.432 134 L N -1.339 119.925 121.223 0.069 0.000 2.141 134 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 134 L C 2.768 179.615 176.870 -0.038 0.000 1.094 134 L CA 0.761 55.601 54.840 -0.001 0.000 0.763 134 L CB -0.667 41.359 42.059 -0.055 0.000 0.908 134 L HN 0.339 nan 8.230 nan 0.000 0.437 135 H N -0.840 118.235 119.070 0.007 0.000 2.267 135 H HA -0.161 4.395 4.556 -0.000 0.000 0.297 135 H C 1.944 177.236 175.328 -0.060 0.000 1.080 135 H CA 1.520 57.542 56.048 -0.044 0.000 1.278 135 H CB -0.239 29.470 29.762 -0.088 0.000 1.365 135 H HN 0.396 nan 8.280 nan 0.000 0.489 136 H N 0.050 119.194 119.070 0.122 0.000 2.568 136 H HA -0.030 4.525 4.556 -0.002 0.000 0.281 136 H C 1.033 176.379 175.328 0.030 0.000 1.028 136 H CA 0.861 56.942 56.048 0.056 0.000 1.199 136 H CB -0.126 29.659 29.762 0.038 0.000 1.352 136 H HN 0.631 nan 8.280 nan 0.000 0.605 137 G N 0.840 109.704 108.800 0.107 0.000 2.182 137 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 137 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 137 G C 0.303 175.232 174.900 0.049 0.000 1.042 137 G CA 0.297 45.429 45.100 0.053 0.000 0.775 137 G HN 0.241 nan 8.290 nan 0.000 0.501 138 M N -0.321 119.313 119.600 0.058 0.000 2.283 138 M HA 0.551 5.030 4.480 -0.001 0.000 0.314 138 M C 0.803 177.117 176.300 0.023 0.000 1.153 138 M CA -0.368 54.954 55.300 0.037 0.000 1.084 138 M CB 0.959 33.584 32.600 0.043 0.000 1.468 138 M HN 0.039 nan 8.290 nan 0.000 0.474 139 L N 2.609 123.840 121.223 0.013 0.000 2.257 139 L HA 0.465 4.805 4.340 -0.001 0.000 0.290 139 L C -0.323 176.556 176.870 0.016 0.000 1.044 139 L CA -1.010 53.837 54.840 0.011 0.000 0.810 139 L CB 0.381 42.442 42.059 0.003 0.000 1.193 139 L HN 0.458 nan 8.230 nan 0.000 0.425 140 V N 2.646 122.574 119.914 0.024 0.000 2.472 140 V HA 0.750 4.869 4.120 -0.001 0.000 0.290 140 V C -0.318 175.800 176.094 0.040 0.000 1.037 140 V CA -0.676 61.646 62.300 0.036 0.000 0.908 140 V CB 1.492 33.343 31.823 0.046 0.000 0.985 140 V HN 0.651 nan 8.190 nan 0.000 0.454 141 L N 3.497 124.746 121.223 0.044 0.000 2.371 141 L HA 1.145 5.485 4.340 -0.001 0.000 0.262 141 L C 0.252 177.156 176.870 0.056 0.000 1.006 141 L CA -0.038 54.826 54.840 0.041 0.000 0.818 141 L CB 1.368 43.440 42.059 0.021 0.000 1.354 141 L HN 0.866 nan 8.230 nan 0.000 0.415 142 G N 0.793 109.622 108.800 0.048 0.000 3.211 142 G HA2 0.690 4.650 3.960 -0.001 0.000 0.167 142 G HA3 0.690 4.650 3.960 -0.001 0.000 0.167 142 G C -0.866 174.043 174.900 0.015 0.000 1.212 142 G CA -0.951 44.177 45.100 0.047 0.000 0.928 142 G HN 0.611 nan 8.290 nan 0.000 0.607 143 I N 2.950 123.515 120.570 -0.009 0.000 2.312 143 I HA 0.272 4.441 4.170 -0.001 0.000 0.290 143 I C -1.565 174.531 176.117 -0.035 0.000 1.008 143 I CA -1.436 59.851 61.300 -0.022 0.000 1.226 143 I CB 1.644 39.625 38.000 -0.032 0.000 1.371 143 I HN 0.289 nan 8.210 nan 0.000 0.468 159 P HA 0.208 nan 4.420 nan 0.000 0.245 159 P C 0.664 177.727 177.300 -0.396 0.000 1.203 159 P CA 0.369 63.234 63.100 -0.392 0.000 0.792 159 P CB -0.190 31.187 31.700 -0.538 0.000 0.997 160 Y N -0.064 120.255 120.300 0.031 0.000 2.478 160 Y HA 0.486 5.035 4.550 -0.001 0.000 0.261 160 Y C 1.517 177.445 175.900 0.048 0.000 1.127 160 Y CA 0.239 58.360 58.100 0.035 0.000 1.288 160 Y CB 0.349 38.830 38.460 0.034 0.000 1.084 160 Y HN -0.005 nan 8.280 nan 0.000 0.530 161 G N -0.421 108.466 108.800 0.145 0.000 2.316 161 G HA2 0.458 4.417 3.960 -0.001 0.000 0.296 161 G HA3 0.458 4.417 3.960 -0.001 0.000 0.296 161 G C -1.674 173.295 174.900 0.116 0.000 1.399 161 G CA -0.678 44.506 45.100 0.141 0.000 0.833 161 G HN 0.179 nan 8.290 nan 0.000 0.565 162 A N -0.037 122.862 122.820 0.131 0.000 2.440 162 A HA 0.730 5.049 4.320 -0.001 0.000 0.251 162 A C 0.816 178.495 177.584 0.158 0.000 1.089 162 A CA 0.798 52.895 52.037 0.099 0.000 0.779 162 A CB 0.056 19.087 19.000 0.051 0.000 1.022 162 A HN 2.190 nan 8.150 nan 0.000 0.492 163 S N 1.138 116.910 115.700 0.121 0.000 2.570 163 S HA 0.696 5.165 4.470 -0.001 0.000 0.286 163 S C -0.870 173.842 174.600 0.188 0.000 1.099 163 S CA -0.705 57.588 58.200 0.154 0.000 0.913 163 S CB 1.443 64.714 63.200 0.118 0.000 1.085 163 S HN 1.070 nan 8.310 nan 0.000 0.480 164 H N 0.723 119.858 119.070 0.108 0.000 2.877 164 H HA 0.574 5.130 4.556 -0.001 0.000 0.347 164 H C -1.862 173.569 175.328 0.172 0.000 1.042 164 H CA -0.768 55.346 56.048 0.110 0.000 1.276 164 H CB 1.050 30.852 29.762 0.067 0.000 1.681 164 H HN 0.628 nan 8.280 nan 0.000 0.521 165 F N 4.780 124.393 119.950 -0.561 0.000 2.420 165 F HA 0.515 5.041 4.527 -0.001 0.000 0.352 165 F C 0.188 175.576 175.800 -0.687 0.000 1.108 165 F CA -0.228 57.519 58.000 -0.421 0.000 1.162 165 F CB 0.929 39.787 39.000 -0.236 0.000 1.118 165 F HN 0.705 nan 8.300 nan 0.000 0.510 166 A N 4.492 126.911 122.820 -0.668 0.000 2.252 166 A HA 0.502 4.821 4.320 -0.001 0.000 0.213 166 A C 1.074 178.247 177.584 -0.685 0.000 1.188 166 A CA 0.311 52.099 52.037 -0.416 0.000 0.863 166 A CB -1.191 17.815 19.000 0.010 0.000 0.893 166 A HN 1.773 nan 8.150 nan 0.000 0.495 167 G N -1.396 106.570 108.800 -1.390 0.000 2.892 167 G HA2 0.176 4.136 3.960 -0.001 0.000 0.686 167 G HA3 0.176 4.136 3.960 -0.001 0.000 0.686 167 G C 0.810 175.572 174.900 -0.229 0.000 1.244 167 G CA -0.208 44.399 45.100 -0.822 0.000 0.947 167 G HN 1.504 nan 8.290 nan 0.000 0.584 168 A N 0.920 123.730 122.820 -0.018 0.000 2.255 168 A HA 0.198 4.518 4.320 -0.001 0.000 0.218 168 A C 2.254 179.822 177.584 -0.028 0.000 1.175 168 A CA 2.724 54.770 52.037 0.017 0.000 0.682 168 A CB -0.868 18.167 19.000 0.058 0.000 0.784 168 A HN 2.171 nan 8.150 nan 0.000 0.482 169 D N -1.958 118.403 120.400 -0.065 0.000 2.347 169 D HA 0.288 4.928 4.640 -0.001 0.000 0.215 169 D C 1.890 178.122 176.300 -0.113 0.000 0.976 169 D CA 1.169 55.120 54.000 -0.082 0.000 0.884 169 D CB -0.900 39.854 40.800 -0.077 0.000 0.915 169 D HN 1.500 nan 8.370 nan 0.000 0.526 170 G N -1.177 107.567 108.800 -0.094 0.000 2.205 170 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.269 170 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.269 170 G C 1.469 176.336 174.900 -0.055 0.000 0.977 170 G CA 1.786 46.854 45.100 -0.054 0.000 0.652 170 G HN 1.258 nan 8.290 nan 0.000 0.539 171 K N 0.061 120.410 120.400 -0.086 0.000 2.067 171 K HA 0.327 4.646 4.320 -0.001 0.000 0.203 171 K C 1.439 178.012 176.600 -0.045 0.000 1.048 171 K CA 1.378 57.626 56.287 -0.065 0.000 0.954 171 K CB -0.321 32.138 32.500 -0.068 0.000 0.737 171 K HN 0.733 nan 8.250 nan 0.000 0.444 172 R N 1.594 122.046 120.500 -0.080 0.000 2.583 172 R HA 0.053 4.392 4.340 -0.001 0.000 0.274 172 R C -0.681 175.669 176.300 0.084 0.000 0.998 172 R CA 0.469 56.537 56.100 -0.053 0.000 1.081 172 R CB 0.099 30.279 30.300 -0.200 0.000 0.940 172 R HN 0.484 nan 8.270 nan 0.000 0.413 173 S N 3.460 119.206 115.700 0.076 0.000 2.687 173 S HA 0.300 4.770 4.470 -0.001 0.000 0.283 173 S C -0.409 174.292 174.600 0.169 0.000 1.170 173 S CA -0.926 57.314 58.200 0.067 0.000 1.008 173 S CB 1.077 64.284 63.200 0.011 0.000 1.026 173 S HN 0.390 nan 8.310 nan 0.000 0.541 174 L N 2.368 123.622 121.223 0.052 0.000 2.489 174 L HA 0.077 4.416 4.340 -0.001 0.000 0.285 174 L C 0.434 177.364 176.870 0.100 0.000 1.259 174 L CA 0.960 55.857 54.840 0.095 0.000 0.828 174 L CB -0.013 42.029 42.059 -0.029 0.000 1.094 174 L HN 0.596 nan 8.230 nan 0.000 0.524 175 D N 0.411 120.880 120.400 0.115 0.000 2.384 175 D HA 0.358 4.997 4.640 -0.001 0.000 0.250 175 D C 1.019 177.366 176.300 0.079 0.000 1.029 175 D CA 0.158 54.216 54.000 0.096 0.000 0.990 175 D CB 0.508 41.385 40.800 0.128 0.000 1.175 175 D HN 0.548 nan 8.370 nan 0.000 0.532 176 E N -0.526 119.719 120.200 0.075 0.000 2.130 176 E HA -0.264 4.085 4.350 -0.001 0.000 0.196 176 E C 1.669 178.339 176.600 0.117 0.000 0.998 176 E CA 1.860 58.301 56.400 0.070 0.000 0.806 176 E CB -1.118 28.615 29.700 0.055 0.000 0.738 176 E HN 0.673 nan 8.360 nan 0.000 0.459 177 H N -0.253 118.829 119.070 0.020 0.000 2.299 177 H HA -0.053 4.503 4.556 -0.001 0.000 0.302 177 H C 2.322 177.665 175.328 0.025 0.000 1.078 177 H CA 1.438 57.498 56.048 0.020 0.000 1.323 177 H CB 0.242 30.018 29.762 0.024 0.000 1.381 177 H HN 0.550 nan 8.280 nan 0.000 0.498 178 E N 0.472 120.682 120.200 0.016 0.000 2.110 178 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 178 E C 2.510 179.081 176.600 -0.048 0.000 0.988 178 E CA 0.811 57.188 56.400 -0.039 0.000 0.804 178 E CB 0.074 29.828 29.700 0.091 0.000 0.745 178 E HN 0.455 nan 8.360 nan 0.000 0.458 179 L N 0.651 121.863 121.223 -0.019 0.000 2.012 179 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 179 L C 2.572 179.414 176.870 -0.047 0.000 1.073 179 L CA 1.396 56.212 54.840 -0.039 0.000 0.748 179 L CB -0.657 41.390 42.059 -0.020 0.000 0.891 179 L HN 0.174 nan 8.230 nan 0.000 0.431 180 T N 0.275 114.815 114.554 -0.024 0.000 2.684 180 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 180 T C 1.944 176.611 174.700 -0.055 0.000 1.036 180 T CA 1.376 63.465 62.100 -0.017 0.000 1.148 180 T CB -0.328 68.564 68.868 0.039 0.000 0.863 180 T HN 0.195 nan 8.240 nan 0.000 0.436 181 L N 0.372 121.531 121.223 -0.106 0.000 2.046 181 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 181 L C 2.975 179.790 176.870 -0.093 0.000 1.077 181 L CA 0.948 55.718 54.840 -0.116 0.000 0.747 181 L CB -0.838 41.114 42.059 -0.179 0.000 0.896 181 L HN 0.390 nan 8.230 nan 0.000 0.432 182 C N 0.023 119.258 119.300 -0.108 0.000 2.413 182 C HA -0.162 4.297 4.460 -0.001 0.000 0.276 182 C C 2.955 177.865 174.990 -0.134 0.000 1.236 182 C CA 0.881 59.809 59.018 -0.150 0.000 1.735 182 C CB -0.980 26.647 27.740 -0.189 0.000 2.031 182 C HN 0.458 nan 8.230 nan 0.000 0.474 183 R N 1.063 121.505 120.500 -0.097 0.000 2.090 183 R HA 0.006 4.345 4.340 -0.001 0.000 0.228 183 R C 2.427 178.697 176.300 -0.051 0.000 1.110 183 R CA 1.327 57.383 56.100 -0.072 0.000 0.973 183 R CB -0.531 29.739 30.300 -0.051 0.000 0.869 183 R HN 0.511 nan 8.270 nan 0.000 0.440 184 A N 1.649 124.442 122.820 -0.044 0.000 1.892 184 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 184 A C 2.105 179.672 177.584 -0.028 0.000 1.188 184 A CA 1.413 53.433 52.037 -0.029 0.000 0.631 184 A CB -0.603 18.381 19.000 -0.027 0.000 0.822 184 A HN 0.240 nan 8.150 nan 0.000 0.447 185 L N 0.032 121.231 121.223 -0.040 0.000 2.017 185 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 185 L C 2.473 179.323 176.870 -0.033 0.000 1.073 185 L CA 2.468 57.291 54.840 -0.029 0.000 0.745 185 L CB -1.233 40.809 42.059 -0.028 0.000 0.894 185 L HN 0.321 nan 8.230 nan 0.000 0.432 186 G N -0.854 107.911 108.800 -0.058 0.000 2.440 186 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.218 186 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.218 186 G C 1.748 176.633 174.900 -0.025 0.000 1.154 186 G CA 0.975 46.044 45.100 -0.052 0.000 0.767 186 G HN 0.447 nan 8.290 nan 0.000 0.552 187 K N 0.227 120.617 120.400 -0.016 0.000 2.057 187 K HA -0.011 4.308 4.320 -0.001 0.000 0.206 187 K C 2.540 179.143 176.600 0.005 0.000 1.050 187 K CA 0.865 57.156 56.287 0.006 0.000 0.935 187 K CB -0.167 32.337 32.500 0.006 0.000 0.715 187 K HN 0.245 nan 8.250 nan 0.000 0.439 188 R N 0.575 121.071 120.500 -0.006 0.000 2.075 188 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 188 R C 2.409 178.696 176.300 -0.022 0.000 1.126 188 R CA 1.103 57.199 56.100 -0.007 0.000 0.963 188 R CB -0.261 30.035 30.300 -0.005 0.000 0.858 188 R HN 0.186 nan 8.270 nan 0.000 0.435 189 L N 0.745 121.947 121.223 -0.035 0.000 2.012 189 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 189 L C 2.229 179.014 176.870 -0.142 0.000 1.073 189 L CA 2.282 57.081 54.840 -0.068 0.000 0.748 189 L CB -0.764 41.264 42.059 -0.053 0.000 0.891 189 L HN 0.219 nan 8.230 nan 0.000 0.431 190 A N -0.954 121.784 122.820 -0.136 0.000 1.902 190 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 190 A C 2.197 179.715 177.584 -0.109 0.000 1.181 190 A CA 1.749 53.638 52.037 -0.246 0.000 0.623 190 A CB -0.680 18.330 19.000 0.016 0.000 0.818 190 A HN 0.606 nan 8.150 nan 0.000 0.443 191 E N -0.814 119.398 120.200 0.020 0.000 2.110 191 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 191 E C 2.071 178.690 176.600 0.032 0.000 0.988 191 E CA 1.628 58.070 56.400 0.070 0.000 0.804 191 E CB -0.219 29.512 29.700 0.052 0.000 0.745 191 E HN 0.646 nan 8.360 nan 0.000 0.458 192 T N 0.728 115.268 114.554 -0.023 0.000 2.737 192 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 192 T C 2.022 176.693 174.700 -0.049 0.000 1.038 192 T CA 1.142 63.226 62.100 -0.027 0.000 1.144 192 T CB -0.265 68.581 68.868 -0.036 0.000 0.866 192 T HN 0.242 nan 8.240 nan 0.000 0.434 193 A N 1.637 124.366 122.820 -0.151 0.000 1.908 193 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 193 A C 2.569 180.152 177.584 -0.002 0.000 1.181 193 A CA 2.005 53.918 52.037 -0.207 0.000 0.627 193 A CB -1.519 17.127 19.000 -0.589 0.000 0.818 193 A HN 0.509 nan 8.150 nan 0.000 0.445 194 G N -0.148 108.744 108.800 0.154 0.000 2.587 194 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 194 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 194 G C 1.614 176.603 174.900 0.149 0.000 1.240 194 G CA 1.132 46.433 45.100 0.336 0.000 0.794 194 G HN 0.548 nan 8.290 nan 0.000 0.580 195 K N -0.044 120.410 120.400 0.091 0.000 2.127 195 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 195 K C 1.388 178.014 176.600 0.043 0.000 1.047 195 K CA 0.385 56.705 56.287 0.054 0.000 0.927 195 K CB -0.363 32.158 32.500 0.036 0.000 0.716 195 K HN 0.270 nan 8.250 nan 0.000 0.450 196 L N 0.000 121.245 121.223 0.036 0.000 2.949 196 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 196 L CA 0.000 54.856 54.840 0.026 0.000 0.813 196 L CB 0.000 42.062 42.059 0.006 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502