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 3p2l_1_D DATA FIRST_RESID 6 DATA SEQUENCE LVPTVIEXXX XXERAFDIYS RLLKERIVFL NGEVNDHSAN LVIAQLLFLE DATA SEQUENCE SEDPDKDIYF YINSPGGXVT AGXGVYDTXQ FIKPDVSTIC IGLAASXGSL DATA SEQUENCE LLAGGAKGKR YSLPSSQIXI HQPLGGFRGQ ASDIEIHAKN ILRIKDRLNK DATA SEQUENCE VLAHHTGQDL ETIVKDTDRD NFXXADEAKA YGLIDHVIES REA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.879 176.870 0.016 0.000 1.165 6 L CA 0.000 54.851 54.840 0.018 0.000 0.813 6 L CB 0.000 42.069 42.059 0.017 0.000 0.961 7 V N 1.799 121.733 119.914 0.032 0.000 2.470 7 V HA 0.216 4.336 4.120 -0.001 0.000 0.276 7 V C -1.822 174.272 176.094 -0.001 0.000 1.040 7 V CA -0.814 61.501 62.300 0.025 0.000 1.008 7 V CB 0.313 32.188 31.823 0.088 0.000 0.990 7 V HN 0.548 nan 8.190 nan 0.000 0.477 8 P HA 0.374 nan 4.420 nan 0.000 0.274 8 P C -0.338 176.956 177.300 -0.010 0.000 1.246 8 P CA -0.271 62.811 63.100 -0.029 0.000 0.795 8 P CB 0.459 32.129 31.700 -0.051 0.000 1.006 9 T N 0.165 114.721 114.554 0.003 0.000 2.856 9 T HA 0.506 4.856 4.350 -0.001 0.000 0.283 9 T C -0.710 174.006 174.700 0.025 0.000 1.008 9 T CA -0.447 61.668 62.100 0.024 0.000 0.997 9 T CB 1.082 69.956 68.868 0.009 0.000 0.992 9 T HN 0.053 nan 8.240 nan 0.000 0.454 10 V N 3.738 123.689 119.914 0.061 0.000 2.487 10 V HA 0.542 4.661 4.120 -0.001 0.000 0.298 10 V C -0.362 175.718 176.094 -0.024 0.000 1.028 10 V CA -0.849 61.487 62.300 0.060 0.000 0.860 10 V CB 1.634 33.549 31.823 0.153 0.000 0.991 10 V HN 0.781 nan 8.190 nan 0.000 0.427 11 I N 4.072 124.608 120.570 -0.057 0.000 2.498 11 I HA 0.514 4.683 4.170 -0.001 0.000 0.301 11 I C 0.237 176.283 176.117 -0.118 0.000 0.984 11 I CA -0.061 61.160 61.300 -0.132 0.000 1.204 11 I CB 1.411 39.358 38.000 -0.089 0.000 1.362 11 I HN 0.653 nan 8.210 nan 0.000 0.471 19 R N 1.601 121.993 120.500 -0.180 0.000 2.312 19 R HA 0.520 4.859 4.340 -0.001 0.000 0.310 19 R C -0.486 175.500 176.300 -0.524 0.000 1.064 19 R CA -0.559 55.369 56.100 -0.285 0.000 0.983 19 R CB 1.479 31.618 30.300 -0.267 0.000 1.139 19 R HN 0.367 nan 8.270 nan 0.000 0.536 20 A N 4.243 126.842 122.820 -0.368 0.000 2.354 20 A HA 0.528 4.848 4.320 -0.001 0.000 0.281 20 A C -0.439 176.940 177.584 -0.340 0.000 1.174 20 A CA -0.218 51.612 52.037 -0.345 0.000 0.828 20 A CB -0.100 18.815 19.000 -0.143 0.000 1.099 20 A HN 0.575 nan 8.150 nan 0.000 0.516 21 F N 0.425 120.382 119.950 0.011 0.000 2.593 21 F HA 0.577 5.103 4.527 -0.001 0.000 0.320 21 F C -0.030 175.777 175.800 0.012 0.000 1.060 21 F CA -2.383 55.626 58.000 0.015 0.000 0.940 21 F CB 0.374 39.388 39.000 0.023 0.000 1.268 21 F HN 0.676 nan 8.300 nan 0.000 0.475 22 D N 0.422 120.974 120.400 0.253 0.000 2.368 22 D HA 0.086 4.726 4.640 -0.001 0.000 0.240 22 D C 1.180 177.544 176.300 0.107 0.000 1.169 22 D CA -0.357 53.729 54.000 0.144 0.000 0.906 22 D CB 0.896 41.780 40.800 0.140 0.000 1.187 22 D HN 0.574 nan 8.370 nan 0.000 0.435 23 I N 0.822 121.380 120.570 -0.021 0.000 2.145 23 I HA -0.331 3.838 4.170 -0.001 0.000 0.244 23 I C 1.425 177.454 176.117 -0.147 0.000 1.075 23 I CA 1.687 62.901 61.300 -0.142 0.000 1.332 23 I CB -0.344 37.463 38.000 -0.322 0.000 1.033 23 I HN 0.517 nan 8.210 nan 0.000 0.410 24 Y N -0.049 120.270 120.300 0.032 0.000 2.293 24 Y HA -0.164 4.385 4.550 -0.001 0.000 0.291 24 Y C 2.750 178.682 175.900 0.053 0.000 1.137 24 Y CA 1.455 59.598 58.100 0.072 0.000 1.202 24 Y CB -0.916 37.581 38.460 0.062 0.000 0.990 24 Y HN 0.145 nan 8.280 nan 0.000 0.537 25 S N -0.457 115.316 115.700 0.122 0.000 2.387 25 S HA -0.141 4.329 4.470 -0.001 0.000 0.226 25 S C 2.031 176.478 174.600 -0.255 0.000 1.026 25 S CA 1.065 59.237 58.200 -0.046 0.000 0.972 25 S CB -0.175 63.000 63.200 -0.042 0.000 0.814 25 S HN 0.294 nan 8.310 nan 0.000 0.477 26 R N 2.057 122.416 120.500 -0.236 0.000 2.073 26 R HA 0.084 4.423 4.340 -0.001 0.000 0.234 26 R C 1.879 178.118 176.300 -0.102 0.000 1.134 26 R CA 1.471 57.404 56.100 -0.278 0.000 0.952 26 R CB -1.018 29.263 30.300 -0.032 0.000 0.850 26 R HN 0.393 nan 8.270 nan 0.000 0.433 27 L N 0.275 121.509 121.223 0.018 0.000 2.201 27 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 27 L C 2.133 179.068 176.870 0.108 0.000 1.105 27 L CA 0.432 55.331 54.840 0.100 0.000 0.775 27 L CB -0.472 41.725 42.059 0.230 0.000 0.913 27 L HN 0.218 nan 8.230 nan 0.000 0.440 28 L N 0.177 121.455 121.223 0.092 0.000 2.201 28 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 28 L C 2.368 179.290 176.870 0.086 0.000 1.105 28 L CA 1.649 56.552 54.840 0.105 0.000 0.775 28 L CB -0.487 41.626 42.059 0.091 0.000 0.913 28 L HN 0.122 nan 8.230 nan 0.000 0.440 29 K N -0.336 120.065 120.400 0.003 0.000 2.442 29 K HA -0.104 4.215 4.320 -0.001 0.000 0.198 29 K C 0.927 177.552 176.600 0.041 0.000 1.042 29 K CA 1.033 57.324 56.287 0.008 0.000 0.958 29 K CB -0.059 32.394 32.500 -0.079 0.000 0.766 29 K HN 0.523 nan 8.250 nan 0.000 0.474 30 E N 0.611 120.848 120.200 0.062 0.000 2.499 30 E HA 0.126 4.476 4.350 -0.001 0.000 0.199 30 E C -0.598 176.095 176.600 0.155 0.000 1.016 30 E CA -0.204 56.251 56.400 0.092 0.000 0.933 30 E CB 0.359 30.105 29.700 0.076 0.000 1.050 30 E HN 0.140 nan 8.360 nan 0.000 0.462 31 R N 0.125 120.703 120.500 0.129 0.000 3.656 31 R HA -0.174 4.165 4.340 -0.001 0.000 0.297 31 R C -0.470 175.940 176.300 0.183 0.000 1.166 31 R CA 0.450 56.620 56.100 0.118 0.000 0.799 31 R CB -2.286 28.053 30.300 0.066 0.000 1.285 31 R HN 0.193 nan 8.270 nan 0.000 0.477 32 I N 0.991 121.672 120.570 0.184 0.000 2.336 32 I HA 0.277 4.446 4.170 -0.001 0.000 0.292 32 I C 0.347 176.509 176.117 0.075 0.000 0.991 32 I CA -0.709 60.689 61.300 0.163 0.000 1.227 32 I CB 1.722 39.814 38.000 0.153 0.000 1.366 32 I HN -0.186 nan 8.210 nan 0.000 0.466 33 V N 6.895 126.822 119.914 0.021 0.000 2.604 33 V HA 0.454 4.573 4.120 -0.001 0.000 0.305 33 V C -0.664 175.464 176.094 0.057 0.000 1.043 33 V CA -0.722 61.605 62.300 0.044 0.000 0.888 33 V CB 1.768 33.558 31.823 -0.055 0.000 0.995 33 V HN 0.345 nan 8.190 nan 0.000 0.429 34 F N 4.235 124.366 119.950 0.302 0.000 2.444 34 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 34 F C -0.224 175.750 175.800 0.290 0.000 1.121 34 F CA -0.693 57.496 58.000 0.314 0.000 0.997 34 F CB 1.787 40.882 39.000 0.159 0.000 1.130 34 F HN 0.317 nan 8.300 nan 0.000 0.454 35 L N 4.444 125.993 121.223 0.542 0.000 2.265 35 L HA 0.519 4.859 4.340 -0.001 0.000 0.289 35 L C -1.029 175.972 176.870 0.220 0.000 1.033 35 L CA -0.227 54.822 54.840 0.349 0.000 0.814 35 L CB 0.579 42.829 42.059 0.319 0.000 1.203 35 L HN 0.612 nan 8.230 nan 0.000 0.423 36 N N 3.779 122.569 118.700 0.149 0.000 2.461 36 N HA 0.773 5.513 4.740 -0.001 0.000 0.284 36 N C -0.199 175.349 175.510 0.063 0.000 1.049 36 N CA 0.688 53.797 53.050 0.097 0.000 0.889 36 N CB 1.651 40.170 38.487 0.054 0.000 1.365 36 N HN 1.047 nan 8.380 nan 0.000 0.499 37 G N 2.163 111.000 108.800 0.060 0.000 2.615 37 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 37 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 37 G C -0.773 174.161 174.900 0.058 0.000 1.339 37 G CA -0.162 44.969 45.100 0.052 0.000 0.884 37 G HN 0.871 nan 8.290 nan 0.000 0.559 38 E N -0.915 119.319 120.200 0.056 0.000 2.398 38 E HA 0.436 4.785 4.350 -0.001 0.000 0.263 38 E C 0.152 176.792 176.600 0.067 0.000 1.046 38 E CA -0.661 55.773 56.400 0.058 0.000 0.908 38 E CB 1.193 30.925 29.700 0.054 0.000 0.963 38 E HN 0.623 nan 8.360 nan 0.000 0.431 39 V N 4.193 124.146 119.914 0.066 0.000 2.439 39 V HA 0.136 4.256 4.120 -0.001 0.000 0.271 39 V C -0.136 175.999 176.094 0.069 0.000 1.040 39 V CA -0.032 62.311 62.300 0.072 0.000 1.002 39 V CB -0.657 31.208 31.823 0.071 0.000 1.000 39 V HN 0.869 nan 8.190 nan 0.000 0.477 40 N N 2.517 121.261 118.700 0.074 0.000 3.204 40 N HA 0.349 5.088 4.740 -0.001 0.000 0.285 40 N C 0.246 175.802 175.510 0.076 0.000 1.536 40 N CA -0.856 52.238 53.050 0.074 0.000 0.832 40 N CB 0.698 39.232 38.487 0.079 0.000 1.645 40 N HN 0.118 nan 8.380 nan 0.000 0.586 41 D N -0.954 119.492 120.400 0.077 0.000 2.104 41 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 41 D C 1.383 177.734 176.300 0.085 0.000 0.994 41 D CA 1.812 55.854 54.000 0.069 0.000 0.830 41 D CB -0.481 40.357 40.800 0.063 0.000 0.959 41 D HN 0.760 nan 8.370 nan 0.000 0.452 42 H N 0.529 119.610 119.070 0.018 0.000 2.293 42 H HA -0.112 4.444 4.556 -0.001 0.000 0.300 42 H C 2.118 177.456 175.328 0.017 0.000 1.082 42 H CA 2.868 58.924 56.048 0.014 0.000 1.308 42 H CB -0.128 29.640 29.762 0.011 0.000 1.375 42 H HN 0.090 nan 8.280 nan 0.000 0.495 43 S N -0.127 115.580 115.700 0.012 0.000 2.368 43 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 43 S C 2.453 177.033 174.600 -0.033 0.000 1.029 43 S CA 0.828 59.004 58.200 -0.040 0.000 0.988 43 S CB -0.771 62.467 63.200 0.064 0.000 0.838 43 S HN 0.566 nan 8.310 nan 0.000 0.462 44 A N 2.447 125.273 122.820 0.011 0.000 1.902 44 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 44 A C 2.137 179.709 177.584 -0.020 0.000 1.181 44 A CA 1.903 53.955 52.037 0.024 0.000 0.623 44 A CB -1.368 17.658 19.000 0.043 0.000 0.818 44 A HN 0.623 nan 8.150 nan 0.000 0.443 45 N N -0.251 118.421 118.700 -0.047 0.000 2.120 45 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 45 N C 1.586 177.039 175.510 -0.095 0.000 1.024 45 N CA 1.374 54.386 53.050 -0.062 0.000 0.852 45 N CB -0.333 38.122 38.487 -0.053 0.000 1.003 45 N HN 0.461 nan 8.380 nan 0.000 0.424 46 L N -0.462 120.667 121.223 -0.157 0.000 2.042 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 46 L C 2.101 178.912 176.870 -0.099 0.000 1.076 46 L CA 0.788 55.536 54.840 -0.152 0.000 0.749 46 L CB -0.404 41.523 42.059 -0.219 0.000 0.893 46 L HN 0.105 nan 8.230 nan 0.000 0.432 47 V N 0.034 119.896 119.914 -0.086 0.000 2.343 47 V HA -0.308 3.812 4.120 -0.001 0.000 0.247 47 V C 2.264 178.274 176.094 -0.141 0.000 1.051 47 V CA 1.872 64.100 62.300 -0.119 0.000 1.036 47 V CB -0.301 31.459 31.823 -0.105 0.000 0.654 47 V HN 0.327 nan 8.190 nan 0.000 0.451 48 I N 0.227 120.740 120.570 -0.094 0.000 2.252 48 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 48 I C 2.661 178.750 176.117 -0.046 0.000 1.102 48 I CA 1.381 62.637 61.300 -0.073 0.000 1.385 48 I CB -0.566 37.404 38.000 -0.050 0.000 1.064 48 I HN 0.286 nan 8.210 nan 0.000 0.414 49 A N 0.294 123.090 122.820 -0.041 0.000 1.883 49 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 49 A C 2.247 179.847 177.584 0.027 0.000 1.186 49 A CA 1.753 53.784 52.037 -0.011 0.000 0.624 49 A CB -0.717 18.262 19.000 -0.034 0.000 0.822 49 A HN 0.458 nan 8.150 nan 0.000 0.444 50 Q N -0.397 119.402 119.800 -0.002 0.000 2.061 50 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 50 Q C 2.139 178.178 176.000 0.065 0.000 0.984 50 Q CA 1.640 57.474 55.803 0.052 0.000 0.846 50 Q CB -0.407 28.330 28.738 -0.001 0.000 0.902 50 Q HN 0.696 nan 8.270 nan 0.000 0.421 51 L N 0.267 121.466 121.223 -0.040 0.000 2.012 51 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 51 L C 2.394 179.260 176.870 -0.007 0.000 1.073 51 L CA 1.119 55.920 54.840 -0.066 0.000 0.748 51 L CB -0.576 41.410 42.059 -0.122 0.000 0.891 51 L HN 0.290 nan 8.230 nan 0.000 0.431 52 L N -1.232 120.009 121.223 0.029 0.000 2.042 52 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 52 L C 2.606 179.521 176.870 0.074 0.000 1.076 52 L CA 1.330 56.203 54.840 0.054 0.000 0.749 52 L CB -0.559 41.536 42.059 0.061 0.000 0.893 52 L HN 0.188 nan 8.230 nan 0.000 0.432 53 F N 0.639 120.572 119.950 -0.028 0.000 2.102 53 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 53 F C 2.198 177.981 175.800 -0.028 0.000 1.105 53 F CA 1.546 59.533 58.000 -0.023 0.000 1.239 53 F CB -0.252 38.735 39.000 -0.022 0.000 0.991 53 F HN -0.129 nan 8.300 nan 0.000 0.474 54 L N 0.093 121.232 121.223 -0.139 0.000 2.083 54 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 54 L C 2.563 179.290 176.870 -0.238 0.000 1.083 54 L CA 1.814 56.506 54.840 -0.247 0.000 0.752 54 L CB -0.840 41.166 42.059 -0.088 0.000 0.899 54 L HN 0.287 nan 8.230 nan 0.000 0.433 55 E N -0.001 120.106 120.200 -0.156 0.000 2.051 55 E HA -0.267 4.083 4.350 -0.001 0.000 0.192 55 E C 2.330 178.843 176.600 -0.146 0.000 0.991 55 E CA 1.609 57.932 56.400 -0.129 0.000 0.799 55 E CB 0.019 29.672 29.700 -0.078 0.000 0.748 55 E HN 0.374 nan 8.360 nan 0.000 0.449 56 S N 0.215 115.820 115.700 -0.157 0.000 2.382 56 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 56 S C 1.849 176.325 174.600 -0.207 0.000 1.027 56 S CA 1.194 59.307 58.200 -0.146 0.000 0.991 56 S CB -0.251 62.888 63.200 -0.102 0.000 0.823 56 S HN 0.251 nan 8.310 nan 0.000 0.469 57 E N 1.061 121.047 120.200 -0.358 0.000 2.077 57 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 57 E C 0.174 176.655 176.600 -0.198 0.000 0.989 57 E CA 0.994 57.190 56.400 -0.339 0.000 0.800 57 E CB -0.172 29.206 29.700 -0.538 0.000 0.746 57 E HN 0.616 nan 8.360 nan 0.000 0.452 58 D N -1.474 118.817 120.400 -0.182 0.000 2.452 58 D HA 0.076 4.716 4.640 -0.001 0.000 0.226 58 D C -2.218 174.012 176.300 -0.116 0.000 1.366 58 D CA -1.553 52.373 54.000 -0.123 0.000 0.986 58 D CB 1.711 42.451 40.800 -0.101 0.000 1.420 58 D HN -0.221 nan 8.370 nan 0.000 0.583 59 P HA -0.047 nan 4.420 nan 0.000 0.220 59 P C 0.531 177.776 177.300 -0.092 0.000 1.148 59 P CA 0.877 63.919 63.100 -0.097 0.000 0.803 59 P CB 0.789 32.437 31.700 -0.087 0.000 0.782 60 D N -0.122 120.231 120.400 -0.079 0.000 2.216 60 D HA 0.006 4.645 4.640 -0.001 0.000 0.208 60 D C 0.695 176.953 176.300 -0.071 0.000 0.960 60 D CA 0.562 54.521 54.000 -0.068 0.000 0.861 60 D CB -0.021 40.748 40.800 -0.052 0.000 0.985 60 D HN 0.217 nan 8.370 nan 0.000 0.493 61 K N 1.848 122.203 120.400 -0.074 0.000 2.350 61 K HA 0.049 4.368 4.320 -0.001 0.000 0.279 61 K C -0.233 176.289 176.600 -0.129 0.000 1.027 61 K CA -0.300 55.942 56.287 -0.075 0.000 0.969 61 K CB 0.738 33.206 32.500 -0.054 0.000 0.954 61 K HN -0.116 nan 8.250 nan 0.000 0.474 62 D N 1.727 122.032 120.400 -0.159 0.000 2.390 62 D HA 0.057 4.697 4.640 -0.001 0.000 0.236 62 D C 0.021 176.004 176.300 -0.529 0.000 1.189 62 D CA 0.482 54.297 54.000 -0.309 0.000 0.887 62 D CB 0.462 41.072 40.800 -0.317 0.000 1.198 62 D HN 0.272 nan 8.370 nan 0.000 0.444 63 I N 1.015 121.233 120.570 -0.586 0.000 2.569 63 I HA 0.233 4.403 4.170 -0.001 0.000 0.296 63 I C -0.957 174.758 176.117 -0.671 0.000 1.028 63 I CA -0.942 60.035 61.300 -0.538 0.000 1.082 63 I CB 1.401 39.248 38.000 -0.254 0.000 1.264 63 I HN 0.181 nan 8.210 nan 0.000 0.429 64 Y N 5.323 125.609 120.300 -0.022 0.000 2.356 64 Y HA 0.375 4.924 4.550 -0.001 0.000 0.334 64 Y C -0.452 175.435 175.900 -0.021 0.000 0.958 64 Y CA -0.746 57.313 58.100 -0.068 0.000 1.196 64 Y CB 0.890 39.274 38.460 -0.127 0.000 1.137 64 Y HN 0.303 nan 8.280 nan 0.000 0.485 65 F N 5.096 124.979 119.950 -0.111 0.000 2.308 65 F HA 0.429 4.956 4.527 -0.001 0.000 0.370 65 F C -1.264 174.456 175.800 -0.133 0.000 1.100 65 F CA -2.287 55.657 58.000 -0.092 0.000 1.108 65 F CB -0.238 38.731 39.000 -0.051 0.000 1.293 65 F HN 0.373 nan 8.300 nan 0.000 0.478 66 Y N 5.851 126.167 120.300 0.027 0.000 2.316 66 Y HA 0.456 5.005 4.550 -0.001 0.000 0.331 66 Y C 0.262 176.112 175.900 -0.084 0.000 1.083 66 Y CA -0.116 57.943 58.100 -0.068 0.000 1.206 66 Y CB 0.942 39.340 38.460 -0.103 0.000 1.195 66 Y HN 0.310 nan 8.280 nan 0.000 0.497 67 I N 3.542 124.115 120.570 0.005 0.000 2.418 67 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 67 I C -0.860 175.287 176.117 0.049 0.000 1.008 67 I CA -0.675 60.572 61.300 -0.089 0.000 1.104 67 I CB 1.704 39.529 38.000 -0.291 0.000 1.264 67 I HN 0.572 nan 8.210 nan 0.000 0.438 68 N N 4.296 123.046 118.700 0.083 0.000 2.607 68 N HA 0.404 5.143 4.740 -0.001 0.000 0.271 68 N C -1.644 173.902 175.510 0.060 0.000 1.142 68 N CA -0.167 52.930 53.050 0.079 0.000 0.810 68 N CB 1.384 39.935 38.487 0.107 0.000 1.306 68 N HN 0.519 nan 8.380 nan 0.000 0.536 69 S N 3.030 118.751 115.700 0.036 0.000 2.543 69 S HA 0.517 4.987 4.470 -0.001 0.000 0.271 69 S C -2.492 172.122 174.600 0.023 0.000 1.148 69 S CA -1.106 57.114 58.200 0.034 0.000 0.914 69 S CB 1.500 64.718 63.200 0.029 0.000 1.096 69 S HN 0.394 nan 8.310 nan 0.000 0.471 70 P HA 0.283 nan 4.420 nan 0.000 0.249 70 P C 0.902 178.211 177.300 0.015 0.000 1.229 70 P CA 0.994 64.110 63.100 0.026 0.000 0.788 70 P CB -0.364 31.362 31.700 0.043 0.000 1.072 71 G N -0.990 107.823 108.800 0.021 0.000 2.587 71 G HA2 0.292 4.251 3.960 -0.001 0.000 0.212 71 G HA3 0.292 4.251 3.960 -0.001 0.000 0.212 71 G C -0.265 174.664 174.900 0.049 0.000 1.327 71 G CA -0.396 44.721 45.100 0.028 0.000 0.898 71 G HN 0.637 nan 8.290 nan 0.000 0.551 75 T N 0.298 114.867 114.554 0.024 0.000 2.684 75 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 75 T C 1.817 176.536 174.700 0.031 0.000 1.036 75 T CA 2.300 64.413 62.100 0.022 0.000 1.148 75 T CB -0.530 68.348 68.868 0.016 0.000 0.863 75 T HN 0.778 nan 8.240 nan 0.000 0.436 76 A N 2.555 125.397 122.820 0.037 0.000 1.883 76 A HA 0.335 4.654 4.320 -0.001 0.000 0.217 76 A C 1.887 179.506 177.584 0.058 0.000 1.186 76 A CA 1.259 53.322 52.037 0.044 0.000 0.624 76 A CB -1.637 17.392 19.000 0.049 0.000 0.822 76 A HN 0.777 nan 8.150 nan 0.000 0.444 80 V N 1.215 121.182 119.914 0.088 0.000 2.295 80 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 80 V C 2.186 178.349 176.094 0.116 0.000 1.049 80 V CA 2.298 64.650 62.300 0.086 0.000 1.024 80 V CB -0.802 31.105 31.823 0.139 0.000 0.648 80 V HN 0.469 nan 8.190 nan 0.000 0.447 81 Y N 1.475 121.810 120.300 0.059 0.000 2.128 81 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 81 Y C 2.359 178.292 175.900 0.056 0.000 1.154 81 Y CA 2.191 60.327 58.100 0.058 0.000 1.149 81 Y CB -0.359 38.126 38.460 0.042 0.000 0.976 81 Y HN 0.291 nan 8.280 nan 0.000 0.505 82 D N -0.258 120.195 120.400 0.087 0.000 2.144 82 D HA -0.084 4.555 4.640 -0.001 0.000 0.200 82 D C 1.052 177.331 176.300 -0.035 0.000 0.978 82 D CA 1.371 55.373 54.000 0.004 0.000 0.833 82 D CB -0.533 40.305 40.800 0.063 0.000 0.961 82 D HN 0.296 nan 8.370 nan 0.000 0.470 86 F N 3.248 123.133 119.950 -0.108 0.000 2.179 86 F HA 0.263 4.789 4.527 -0.001 0.000 0.292 86 F C 1.161 176.922 175.800 -0.065 0.000 1.089 86 F CA 0.118 58.074 58.000 -0.072 0.000 1.295 86 F CB 0.318 39.281 39.000 -0.061 0.000 1.041 86 F HN 0.013 nan 8.300 nan 0.000 0.487 87 I N 0.097 120.647 120.570 -0.032 0.000 2.892 87 I HA 0.021 4.190 4.170 -0.001 0.000 0.287 87 I C 1.560 177.561 176.117 -0.193 0.000 1.205 87 I CA -0.313 60.902 61.300 -0.142 0.000 1.409 87 I CB 0.673 38.658 38.000 -0.025 0.000 1.367 87 I HN 0.202 nan 8.210 nan 0.000 0.597 88 K N 3.852 124.134 120.400 -0.198 0.000 2.002 88 K HA 0.039 4.358 4.320 -0.001 0.000 0.209 88 K C -1.392 175.135 176.600 -0.121 0.000 1.048 88 K CA 0.537 56.727 56.287 -0.162 0.000 0.930 88 K CB -1.158 31.255 32.500 -0.144 0.000 0.714 88 K HN 0.650 nan 8.250 nan 0.000 0.438 89 P HA 0.026 nan 4.420 nan 0.000 0.269 89 P C -1.106 176.131 177.300 -0.104 0.000 1.209 89 P CA 0.173 63.207 63.100 -0.110 0.000 0.776 89 P CB 0.451 32.077 31.700 -0.124 0.000 0.876 90 D N 0.916 121.258 120.400 -0.097 0.000 2.417 90 D HA 0.115 4.755 4.640 -0.001 0.000 0.250 90 D C -0.216 176.022 176.300 -0.104 0.000 1.166 90 D CA 0.261 54.214 54.000 -0.079 0.000 0.881 90 D CB 0.296 41.062 40.800 -0.057 0.000 1.164 90 D HN -0.025 nan 8.370 nan 0.000 0.467 91 V N 2.649 122.522 119.914 -0.068 0.000 2.318 91 V HA 0.181 4.300 4.120 -0.001 0.000 0.271 91 V C 0.544 176.643 176.094 0.007 0.000 1.030 91 V CA -0.635 61.632 62.300 -0.055 0.000 0.844 91 V CB 1.226 33.036 31.823 -0.021 0.000 1.015 91 V HN 0.458 nan 8.190 nan 0.000 0.460 92 S N 4.365 120.057 115.700 -0.013 0.000 2.562 92 S HA 0.576 5.046 4.470 -0.001 0.000 0.275 92 S C 0.257 174.930 174.600 0.123 0.000 1.281 92 S CA -0.350 57.904 58.200 0.090 0.000 1.045 92 S CB 0.824 64.120 63.200 0.159 0.000 0.962 92 S HN 0.952 nan 8.310 nan 0.000 0.503 93 T N 2.352 116.977 114.554 0.118 0.000 2.829 93 T HA 0.734 5.083 4.350 -0.001 0.000 0.280 93 T C -0.686 174.032 174.700 0.030 0.000 0.999 93 T CA -0.738 61.376 62.100 0.023 0.000 0.983 93 T CB 0.746 69.590 68.868 -0.041 0.000 0.968 93 T HN 0.414 nan 8.240 nan 0.000 0.446 94 I N 2.068 122.568 120.570 -0.116 0.000 2.468 94 I HA 0.365 4.534 4.170 -0.001 0.000 0.285 94 I C 0.016 176.127 176.117 -0.009 0.000 1.039 94 I CA -0.692 60.562 61.300 -0.076 0.000 1.074 94 I CB 1.653 39.449 38.000 -0.340 0.000 1.228 94 I HN 0.875 nan 8.210 nan 0.000 0.436 95 C N 8.141 127.469 119.300 0.047 0.000 2.499 95 C HA 0.683 5.142 4.460 -0.001 0.000 0.386 95 C C 0.627 175.691 174.990 0.123 0.000 1.293 95 C CA -0.478 58.575 59.018 0.059 0.000 1.884 95 C CB -1.055 26.707 27.740 0.037 0.000 2.509 95 C HN 0.729 nan 8.230 nan 0.000 0.566 96 I N 5.216 125.876 120.570 0.149 0.000 2.862 96 I HA 0.656 4.825 4.170 -0.001 0.000 0.285 96 I C 0.562 176.746 176.117 0.112 0.000 1.339 96 I CA 0.218 61.614 61.300 0.160 0.000 1.002 96 I CB 0.143 38.283 38.000 0.234 0.000 1.618 96 I HN 0.891 nan 8.210 nan 0.000 0.593 97 G N 3.611 112.461 108.800 0.083 0.000 2.475 97 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.198 97 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.198 97 G C -0.991 173.943 174.900 0.056 0.000 2.226 97 G CA 0.005 45.143 45.100 0.064 0.000 1.626 97 G HN 0.530 nan 8.290 nan 0.000 0.534 98 L N 0.686 121.942 121.223 0.054 0.000 2.445 98 L HA 0.917 5.256 4.340 -0.001 0.000 0.262 98 L C -0.749 176.137 176.870 0.027 0.000 0.974 98 L CA 0.148 55.017 54.840 0.048 0.000 0.822 98 L CB 2.102 44.194 42.059 0.055 0.000 1.339 98 L HN 1.598 nan 8.230 nan 0.000 0.409 99 A N 4.038 126.864 122.820 0.009 0.000 2.605 99 A HA 0.927 5.247 4.320 -0.001 0.000 0.293 99 A C -0.879 176.671 177.584 -0.056 0.000 1.216 99 A CA 0.200 52.222 52.037 -0.025 0.000 0.742 99 A CB 0.757 19.736 19.000 -0.036 0.000 1.170 99 A HN 1.148 nan 8.150 nan 0.000 0.443 100 A N 1.612 124.389 122.820 -0.071 0.000 2.384 100 A HA 0.966 5.285 4.320 -0.001 0.000 0.312 100 A C 0.423 177.907 177.584 -0.166 0.000 1.113 100 A CA 0.156 52.097 52.037 -0.160 0.000 0.779 100 A CB 0.869 19.780 19.000 -0.148 0.000 1.307 100 A HN 2.632 nan 8.150 nan 0.000 0.436 104 S N 0.784 116.446 115.700 -0.064 0.000 2.406 104 S HA 0.116 4.585 4.470 -0.001 0.000 0.228 104 S C 2.328 176.901 174.600 -0.045 0.000 1.020 104 S CA 1.254 59.416 58.200 -0.064 0.000 0.965 104 S CB -0.176 62.970 63.200 -0.089 0.000 0.798 104 S HN 0.355 nan 8.310 nan 0.000 0.488 105 L N 0.711 121.910 121.223 -0.040 0.000 2.046 105 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 105 L C 2.445 179.312 176.870 -0.005 0.000 1.077 105 L CA 1.288 56.105 54.840 -0.038 0.000 0.747 105 L CB -0.281 41.742 42.059 -0.060 0.000 0.896 105 L HN 0.334 nan 8.230 nan 0.000 0.432 106 L N -1.216 120.019 121.223 0.020 0.000 2.027 106 L HA -0.225 4.115 4.340 -0.001 0.000 0.206 106 L C 2.502 179.365 176.870 -0.010 0.000 1.074 106 L CA 0.807 55.690 54.840 0.071 0.000 0.745 106 L CB -0.595 41.506 42.059 0.069 0.000 0.898 106 L HN 0.311 nan 8.230 nan 0.000 0.433 107 L N 0.660 121.836 121.223 -0.078 0.000 1.978 107 L HA -0.251 4.088 4.340 -0.001 0.000 0.218 107 L C 2.554 179.392 176.870 -0.054 0.000 1.075 107 L CA 2.345 57.132 54.840 -0.089 0.000 0.767 107 L CB -0.735 41.279 42.059 -0.076 0.000 0.890 107 L HN 0.178 nan 8.230 nan 0.000 0.434 108 A N -1.105 121.686 122.820 -0.048 0.000 2.121 108 A HA 0.072 4.392 4.320 -0.001 0.000 0.218 108 A C 2.072 179.570 177.584 -0.145 0.000 1.154 108 A CA 1.082 53.093 52.037 -0.043 0.000 0.679 108 A CB -1.225 17.777 19.000 0.003 0.000 0.795 108 A HN 0.573 nan 8.150 nan 0.000 0.458 109 G N -0.389 108.287 108.800 -0.206 0.000 3.088 109 G HA2 0.386 4.346 3.960 -0.001 0.000 0.212 109 G HA3 0.386 4.346 3.960 -0.001 0.000 0.212 109 G C 0.775 175.588 174.900 -0.146 0.000 1.173 109 G CA 0.453 45.301 45.100 -0.421 0.000 0.779 109 G HN 0.680 nan 8.290 nan 0.000 0.540 110 G N -0.079 108.697 108.800 -0.041 0.000 2.716 110 G HA2 0.463 4.422 3.960 -0.001 0.000 0.251 110 G HA3 0.463 4.422 3.960 -0.001 0.000 0.251 110 G C 0.528 175.454 174.900 0.042 0.000 1.224 110 G CA 0.127 45.239 45.100 0.019 0.000 0.891 110 G HN 0.562 nan 8.290 nan 0.000 0.561 111 A N -0.023 122.819 122.820 0.037 0.000 2.511 111 A HA 0.298 4.617 4.320 -0.001 0.000 0.242 111 A C 0.910 178.512 177.584 0.031 0.000 1.069 111 A CA -0.030 52.029 52.037 0.037 0.000 0.763 111 A CB 0.041 19.052 19.000 0.017 0.000 1.001 111 A HN 0.700 nan 8.150 nan 0.000 0.498 112 K N 1.445 121.868 120.400 0.037 0.000 2.511 112 K HA 0.138 4.457 4.320 -0.001 0.000 0.277 112 K C 1.377 177.970 176.600 -0.012 0.000 1.025 112 K CA 1.406 57.698 56.287 0.008 0.000 1.112 112 K CB -0.242 32.259 32.500 0.001 0.000 0.859 112 K HN 1.644 nan 8.250 nan 0.000 0.485 113 G N 3.635 112.402 108.800 -0.055 0.000 2.184 113 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.264 113 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.264 113 G C 0.307 175.172 174.900 -0.057 0.000 0.975 113 G CA 0.787 45.855 45.100 -0.054 0.000 0.642 113 G HN 0.690 nan 8.290 nan 0.000 0.536 114 K N -0.100 120.249 120.400 -0.085 0.000 2.646 114 K HA 0.250 4.569 4.320 -0.001 0.000 0.206 114 K C 0.474 176.981 176.600 -0.154 0.000 1.069 114 K CA -0.398 55.855 56.287 -0.057 0.000 1.067 114 K CB 0.724 33.311 32.500 0.145 0.000 0.807 114 K HN 0.249 nan 8.250 nan 0.000 0.482 115 R N 0.885 121.189 120.500 -0.326 0.000 2.229 115 R HA 0.321 4.661 4.340 -0.001 0.000 0.332 115 R C -1.024 175.074 176.300 -0.337 0.000 0.989 115 R CA -0.415 55.566 56.100 -0.198 0.000 0.842 115 R CB 0.598 30.826 30.300 -0.121 0.000 1.119 115 R HN 0.023 nan 8.270 nan 0.000 0.456 116 Y N 0.031 120.345 120.300 0.022 0.000 2.549 116 Y HA 0.517 5.067 4.550 -0.001 0.000 0.339 116 Y C 0.424 176.334 175.900 0.016 0.000 1.053 116 Y CA -0.739 57.386 58.100 0.042 0.000 1.105 116 Y CB 2.478 40.962 38.460 0.041 0.000 1.258 116 Y HN 0.430 nan 8.280 nan 0.000 0.478 117 S N 1.556 117.380 115.700 0.207 0.000 2.569 117 S HA 0.655 5.125 4.470 -0.001 0.000 0.280 117 S C -1.291 173.395 174.600 0.142 0.000 1.111 117 S CA -0.728 57.556 58.200 0.140 0.000 0.887 117 S CB 0.669 63.921 63.200 0.086 0.000 1.095 117 S HN 0.614 nan 8.310 nan 0.000 0.476 118 L N 3.586 124.881 121.223 0.120 0.000 2.453 118 L HA 0.346 4.685 4.340 -0.001 0.000 0.261 118 L C -1.446 175.472 176.870 0.081 0.000 1.179 118 L CA -1.955 52.946 54.840 0.102 0.000 0.813 118 L CB 0.471 42.592 42.059 0.102 0.000 1.110 118 L HN 0.553 nan 8.230 nan 0.000 0.466 119 P HA -0.071 nan 4.420 nan 0.000 0.220 119 P C 0.926 178.254 177.300 0.048 0.000 1.148 119 P CA 0.941 64.075 63.100 0.057 0.000 0.803 119 P CB 0.306 32.035 31.700 0.048 0.000 0.782 120 S N -1.578 114.150 115.700 0.046 0.000 2.556 120 S HA 0.139 4.608 4.470 -0.001 0.000 0.216 120 S C 0.754 175.378 174.600 0.040 0.000 0.970 120 S CA -0.100 58.122 58.200 0.037 0.000 0.912 120 S CB -0.424 62.794 63.200 0.030 0.000 0.790 120 S HN 0.085 nan 8.310 nan 0.000 0.504 121 S N 2.523 118.253 115.700 0.050 0.000 2.579 121 S HA 0.195 4.664 4.470 -0.001 0.000 0.275 121 S C 0.155 174.785 174.600 0.050 0.000 1.345 121 S CA -0.145 58.086 58.200 0.053 0.000 1.031 121 S CB 0.514 63.750 63.200 0.060 0.000 0.892 121 S HN 0.415 nan 8.310 nan 0.000 0.529 122 Q N 0.888 120.723 119.800 0.058 0.000 2.309 122 Q HA 0.670 5.009 4.340 -0.001 0.000 0.264 122 Q C -0.635 175.411 176.000 0.075 0.000 1.008 122 Q CA -0.419 55.433 55.803 0.082 0.000 0.853 122 Q CB 1.722 30.530 28.738 0.117 0.000 1.314 122 Q HN 0.555 nan 8.270 nan 0.000 0.448 126 H N 1.417 120.409 119.070 -0.131 0.000 2.868 126 H HA 0.357 4.912 4.556 -0.001 0.000 0.278 126 H C -1.976 173.311 175.328 -0.067 0.000 1.454 126 H CA -1.060 54.923 56.048 -0.108 0.000 1.145 126 H CB 1.170 30.853 29.762 -0.132 0.000 1.808 126 H HN 0.902 nan 8.280 nan 0.000 0.500 127 Q N 0.529 120.307 119.800 -0.037 0.000 2.318 127 Q HA 0.529 4.869 4.340 -0.001 0.000 0.222 127 Q C -2.590 173.263 176.000 -0.246 0.000 1.003 127 Q CA -1.853 53.891 55.803 -0.098 0.000 0.936 127 Q CB 0.781 29.472 28.738 -0.079 0.000 1.204 127 Q HN 0.337 nan 8.270 nan 0.000 0.524 128 P HA 0.163 nan 4.420 nan 0.000 0.272 128 P C -1.218 176.003 177.300 -0.131 0.000 1.223 128 P CA -0.172 62.863 63.100 -0.109 0.000 0.784 128 P CB 0.494 32.169 31.700 -0.042 0.000 0.923 129 L N 1.113 122.276 121.223 -0.100 0.000 2.342 129 L HA 0.854 5.194 4.340 -0.001 0.000 0.271 129 L C 0.991 177.852 176.870 -0.014 0.000 1.008 129 L CA 0.228 55.028 54.840 -0.068 0.000 0.818 129 L CB 1.968 43.982 42.059 -0.075 0.000 1.296 129 L HN 0.661 nan 8.230 nan 0.000 0.427 130 G N -0.060 108.742 108.800 0.004 0.000 2.725 130 G HA2 0.601 4.561 3.960 -0.001 0.000 0.098 130 G HA3 0.601 4.561 3.960 -0.001 0.000 0.098 130 G C -0.600 174.325 174.900 0.042 0.000 1.188 130 G CA 0.191 45.312 45.100 0.034 0.000 1.237 130 G HN 1.113 nan 8.290 nan 0.000 0.596 131 G N -1.230 107.616 108.800 0.077 0.000 2.764 131 G HA2 0.479 4.439 3.960 -0.001 0.000 0.678 131 G HA3 0.479 4.439 3.960 -0.001 0.000 0.678 131 G C -1.318 173.648 174.900 0.110 0.000 1.341 131 G CA -0.001 45.148 45.100 0.082 0.000 0.836 131 G HN 1.567 nan 8.290 nan 0.000 0.632 132 F N 2.226 122.120 119.950 -0.093 0.000 2.470 132 F HA 0.868 5.394 4.527 -0.001 0.000 0.329 132 F C 0.547 176.273 175.800 -0.123 0.000 1.072 132 F CA -1.218 56.669 58.000 -0.189 0.000 0.989 132 F CB 1.567 40.288 39.000 -0.464 0.000 1.193 132 F HN 0.550 nan 8.300 nan 0.000 0.481 133 R N 2.915 122.840 120.500 -0.959 0.000 2.494 133 R HA 0.748 5.088 4.340 -0.001 0.000 0.305 133 R C -0.316 175.406 176.300 -0.964 0.000 0.959 133 R CA -0.580 55.102 56.100 -0.697 0.000 0.864 133 R CB 1.469 31.518 30.300 -0.419 0.000 1.159 133 R HN 0.980 nan 8.270 nan 0.000 0.446 134 G N 1.301 109.845 108.800 -0.427 0.000 2.441 134 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.222 134 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.222 134 G C -1.358 173.529 174.900 -0.021 0.000 1.254 134 G CA -0.924 44.048 45.100 -0.213 0.000 0.959 134 G HN 0.446 nan 8.290 nan 0.000 0.474 135 Q N 0.125 119.969 119.800 0.073 0.000 2.395 135 Q HA 0.425 4.764 4.340 -0.001 0.000 0.271 135 Q C 1.724 177.775 176.000 0.085 0.000 1.026 135 Q CA 0.271 56.117 55.803 0.071 0.000 0.900 135 Q CB 1.381 30.167 28.738 0.081 0.000 1.266 135 Q HN 0.905 nan 8.270 nan 0.000 0.430 136 A N 2.189 125.042 122.820 0.055 0.000 1.917 136 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 136 A C 2.145 179.771 177.584 0.070 0.000 1.182 136 A CA 2.268 54.337 52.037 0.054 0.000 0.633 136 A CB -0.563 18.457 19.000 0.035 0.000 0.819 136 A HN 0.765 nan 8.150 nan 0.000 0.448 137 S N 0.177 115.916 115.700 0.066 0.000 2.365 137 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 137 S C 1.625 176.278 174.600 0.088 0.000 1.039 137 S CA 1.553 59.790 58.200 0.063 0.000 1.033 137 S CB -0.471 62.759 63.200 0.050 0.000 0.887 137 S HN 0.664 nan 8.310 nan 0.000 0.447 138 D N 1.212 121.688 120.400 0.128 0.000 2.123 138 D HA 0.022 4.661 4.640 -0.001 0.000 0.200 138 D C 1.938 178.377 176.300 0.231 0.000 0.976 138 D CA 0.682 54.781 54.000 0.165 0.000 0.831 138 D CB -0.411 40.520 40.800 0.217 0.000 0.974 138 D HN 0.353 nan 8.370 nan 0.000 0.469 139 I N 1.380 122.095 120.570 0.242 0.000 2.151 139 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 139 I C 2.596 178.805 176.117 0.154 0.000 1.080 139 I CA 1.327 62.750 61.300 0.205 0.000 1.339 139 I CB -0.297 37.779 38.000 0.126 0.000 1.039 139 I HN 0.037 nan 8.210 nan 0.000 0.409 140 E N 1.519 121.784 120.200 0.108 0.000 2.038 140 E HA -0.255 4.094 4.350 -0.001 0.000 0.195 140 E C 2.334 178.972 176.600 0.064 0.000 1.000 140 E CA 1.721 58.164 56.400 0.072 0.000 0.803 140 E CB -0.113 29.616 29.700 0.049 0.000 0.750 140 E HN 0.452 nan 8.360 nan 0.000 0.448 141 I N 0.237 120.846 120.570 0.066 0.000 2.163 141 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 141 I C 2.302 178.398 176.117 -0.035 0.000 1.085 141 I CA 1.641 62.942 61.300 0.001 0.000 1.347 141 I CB -0.294 37.690 38.000 -0.026 0.000 1.044 141 I HN 0.222 nan 8.210 nan 0.000 0.408 142 H N 0.098 119.137 119.070 -0.051 0.000 2.428 142 H HA 0.005 4.561 4.556 -0.001 0.000 0.296 142 H C 2.230 177.554 175.328 -0.007 0.000 1.062 142 H CA 1.242 57.261 56.048 -0.048 0.000 1.350 142 H CB -0.223 29.510 29.762 -0.048 0.000 1.403 142 H HN 0.323 nan 8.280 nan 0.000 0.533 143 A N 1.153 124.048 122.820 0.126 0.000 1.877 143 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 143 A C 2.103 179.705 177.584 0.029 0.000 1.186 143 A CA 1.819 53.898 52.037 0.071 0.000 0.620 143 A CB -0.318 18.719 19.000 0.063 0.000 0.822 143 A HN 0.344 nan 8.150 nan 0.000 0.443 144 K N -0.274 120.133 120.400 0.012 0.000 2.032 144 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 144 K C 2.158 178.743 176.600 -0.025 0.000 1.048 144 K CA 1.477 57.758 56.287 -0.009 0.000 0.927 144 K CB -0.322 32.168 32.500 -0.016 0.000 0.712 144 K HN 0.626 nan 8.250 nan 0.000 0.441 145 N N 1.201 119.871 118.700 -0.050 0.000 2.043 145 N HA -0.202 4.537 4.740 -0.001 0.000 0.193 145 N C 1.950 177.437 175.510 -0.037 0.000 1.037 145 N CA 1.250 54.260 53.050 -0.067 0.000 0.851 145 N CB -0.054 38.353 38.487 -0.134 0.000 1.027 145 N HN 0.143 nan 8.380 nan 0.000 0.422 146 I N 1.076 121.637 120.570 -0.014 0.000 2.454 146 I HA -0.217 3.952 4.170 -0.001 0.000 0.254 146 I C 1.985 178.097 176.117 -0.007 0.000 1.156 146 I CA 0.620 61.919 61.300 -0.001 0.000 1.433 146 I CB 0.092 38.105 38.000 0.022 0.000 1.082 146 I HN 0.234 nan 8.210 nan 0.000 0.432 147 L N 0.040 121.259 121.223 -0.007 0.000 2.093 147 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 147 L C 2.689 179.551 176.870 -0.013 0.000 1.085 147 L CA 1.128 55.964 54.840 -0.008 0.000 0.755 147 L CB -0.607 41.449 42.059 -0.005 0.000 0.904 147 L HN 0.166 nan 8.230 nan 0.000 0.435 148 R N 0.247 120.737 120.500 -0.018 0.000 2.073 148 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 148 R C 2.267 178.554 176.300 -0.021 0.000 1.134 148 R CA 1.381 57.469 56.100 -0.020 0.000 0.952 148 R CB -0.468 29.817 30.300 -0.026 0.000 0.850 148 R HN 0.319 nan 8.270 nan 0.000 0.433 149 I N 1.098 121.655 120.570 -0.022 0.000 2.226 149 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 149 I C 2.686 178.790 176.117 -0.020 0.000 1.100 149 I CA 1.277 62.563 61.300 -0.023 0.000 1.374 149 I CB -0.313 37.675 38.000 -0.021 0.000 1.057 149 I HN 0.184 nan 8.210 nan 0.000 0.413 150 K N 1.099 121.489 120.400 -0.017 0.000 2.032 150 K HA -0.296 4.024 4.320 -0.001 0.000 0.209 150 K C 1.807 178.401 176.600 -0.011 0.000 1.048 150 K CA 2.425 58.703 56.287 -0.014 0.000 0.927 150 K CB -0.176 32.315 32.500 -0.014 0.000 0.712 150 K HN 0.224 nan 8.250 nan 0.000 0.441 151 D N -0.084 120.310 120.400 -0.010 0.000 2.097 151 D HA -0.178 4.461 4.640 -0.001 0.000 0.195 151 D C 2.110 178.404 176.300 -0.010 0.000 0.989 151 D CA 1.284 55.280 54.000 -0.007 0.000 0.827 151 D CB 0.043 40.838 40.800 -0.007 0.000 0.966 151 D HN 0.161 nan 8.370 nan 0.000 0.456 152 R N -0.258 120.231 120.500 -0.018 0.000 2.094 152 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 152 R C 2.469 178.747 176.300 -0.035 0.000 1.137 152 R CA 1.413 57.498 56.100 -0.026 0.000 0.943 152 R CB -0.461 29.820 30.300 -0.032 0.000 0.850 152 R HN 0.254 nan 8.270 nan 0.000 0.433 153 L N 0.254 121.454 121.223 -0.039 0.000 2.013 153 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 153 L C 2.073 178.933 176.870 -0.017 0.000 1.073 153 L CA 2.060 56.873 54.840 -0.046 0.000 0.753 153 L CB -0.676 41.364 42.059 -0.032 0.000 0.890 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 N N -0.235 118.465 118.700 0.001 0.000 2.104 154 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 154 N C 1.780 177.309 175.510 0.031 0.000 1.024 154 N CA 1.172 54.235 53.050 0.022 0.000 0.853 154 N CB -0.038 38.461 38.487 0.020 0.000 1.008 154 N HN 0.311 nan 8.380 nan 0.000 0.424 155 K N 0.497 120.909 120.400 0.019 0.000 2.097 155 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 155 K C 1.957 178.593 176.600 0.060 0.000 1.049 155 K CA 0.776 57.081 56.287 0.029 0.000 0.933 155 K CB -0.034 32.472 32.500 0.010 0.000 0.717 155 K HN 0.036 nan 8.250 nan 0.000 0.442 156 V N 1.848 121.786 119.914 0.040 0.000 2.358 156 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 156 V C 2.216 178.437 176.094 0.212 0.000 1.047 156 V CA 1.522 63.879 62.300 0.094 0.000 1.035 156 V CB -0.368 31.404 31.823 -0.085 0.000 0.658 156 V HN 0.291 nan 8.190 nan 0.000 0.452 157 L N -0.054 121.242 121.223 0.122 0.000 2.017 157 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 157 L C 2.783 179.735 176.870 0.136 0.000 1.073 157 L CA 1.580 56.505 54.840 0.141 0.000 0.745 157 L CB -0.831 41.291 42.059 0.105 0.000 0.894 157 L HN 0.379 nan 8.230 nan 0.000 0.432 158 A N -0.319 122.558 122.820 0.096 0.000 1.917 158 A HA -0.342 3.978 4.320 -0.001 0.000 0.219 158 A C 2.091 179.700 177.584 0.042 0.000 1.182 158 A CA 2.300 54.366 52.037 0.049 0.000 0.633 158 A CB -0.961 18.063 19.000 0.041 0.000 0.819 158 A HN 0.590 nan 8.150 nan 0.000 0.448 159 H N -1.488 117.572 119.070 -0.016 0.000 2.389 159 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 159 H C 1.948 177.179 175.328 -0.163 0.000 1.081 159 H CA 2.096 58.084 56.048 -0.101 0.000 1.345 159 H CB -0.151 29.525 29.762 -0.142 0.000 1.393 159 H HN 0.643 nan 8.280 nan 0.000 0.520 160 H N -1.441 117.628 119.070 -0.001 0.000 2.497 160 H HA 0.016 4.572 4.556 -0.001 0.000 0.282 160 H C 2.052 177.332 175.328 -0.079 0.000 1.003 160 H CA 1.526 57.544 56.048 -0.049 0.000 1.307 160 H CB 0.173 29.991 29.762 0.094 0.000 1.437 160 H HN 0.583 nan 8.280 nan 0.000 0.544 161 T N -2.857 111.722 114.554 0.042 0.000 3.054 161 T HA 0.151 4.500 4.350 -0.001 0.000 0.259 161 T C 1.858 176.488 174.700 -0.117 0.000 1.092 161 T CA 0.885 62.964 62.100 -0.035 0.000 1.121 161 T CB 0.050 68.888 68.868 -0.051 0.000 0.912 161 T HN 0.448 nan 8.240 nan 0.000 0.489 162 G N 1.130 109.854 108.800 -0.127 0.000 2.162 162 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 162 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 162 G C 0.030 174.848 174.900 -0.137 0.000 0.976 162 G CA 0.085 45.102 45.100 -0.138 0.000 0.655 162 G HN 0.640 nan 8.290 nan 0.000 0.533 163 Q N 0.776 120.477 119.800 -0.165 0.000 2.368 163 Q HA 0.411 4.750 4.340 -0.001 0.000 0.237 163 Q C 0.427 176.368 176.000 -0.098 0.000 0.987 163 Q CA 0.290 55.980 55.803 -0.188 0.000 0.896 163 Q CB 0.987 29.534 28.738 -0.317 0.000 1.241 163 Q HN 0.682 nan 8.270 nan 0.000 0.485 164 D N -0.285 120.069 120.400 -0.077 0.000 2.344 164 D HA -0.012 4.627 4.640 -0.001 0.000 0.244 164 D C 0.817 177.107 176.300 -0.016 0.000 1.134 164 D CA -0.528 53.449 54.000 -0.038 0.000 0.930 164 D CB 0.700 41.481 40.800 -0.032 0.000 1.175 164 D HN 0.321 nan 8.370 nan 0.000 0.437 165 L N 1.648 122.869 121.223 -0.003 0.000 1.989 165 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 165 L C 1.930 178.809 176.870 0.016 0.000 1.071 165 L CA 1.945 56.791 54.840 0.010 0.000 0.749 165 L CB -1.044 41.021 42.059 0.010 0.000 0.890 165 L HN 0.669 nan 8.230 nan 0.000 0.431 166 E N -1.357 118.850 120.200 0.011 0.000 2.114 166 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 166 E C 1.923 178.538 176.600 0.025 0.000 1.008 166 E CA 1.892 58.301 56.400 0.015 0.000 0.810 166 E CB -0.474 29.231 29.700 0.009 0.000 0.739 166 E HN 0.557 nan 8.360 nan 0.000 0.456 167 T N 1.525 116.093 114.554 0.023 0.000 2.708 167 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 167 T C 1.889 176.644 174.700 0.092 0.000 1.037 167 T CA 0.797 62.923 62.100 0.043 0.000 1.146 167 T CB -0.084 68.789 68.868 0.007 0.000 0.865 167 T HN 0.066 nan 8.240 nan 0.000 0.435 168 I N 1.183 121.803 120.570 0.082 0.000 2.163 168 I HA -0.135 4.035 4.170 -0.001 0.000 0.243 168 I C 2.578 178.745 176.117 0.084 0.000 1.085 168 I CA 1.135 62.507 61.300 0.120 0.000 1.347 168 I CB -1.452 36.601 38.000 0.088 0.000 1.044 168 I HN 0.121 nan 8.210 nan 0.000 0.408 169 V N 1.117 121.062 119.914 0.053 0.000 2.255 169 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 169 V C 2.618 178.733 176.094 0.034 0.000 1.051 169 V CA 2.136 64.457 62.300 0.035 0.000 1.018 169 V CB -0.773 31.064 31.823 0.023 0.000 0.641 169 V HN 0.318 nan 8.190 nan 0.000 0.445 170 K N 0.563 120.986 120.400 0.039 0.000 2.074 170 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 170 K C 1.572 178.195 176.600 0.038 0.000 1.048 170 K CA 2.014 58.323 56.287 0.036 0.000 0.926 170 K CB -0.493 32.032 32.500 0.041 0.000 0.713 170 K HN 0.474 nan 8.250 nan 0.000 0.444 171 D N -1.229 119.205 120.400 0.057 0.000 2.348 171 D HA -0.019 4.621 4.640 -0.001 0.000 0.211 171 D C 0.922 177.218 176.300 -0.007 0.000 0.998 171 D CA 1.301 55.321 54.000 0.033 0.000 0.873 171 D CB 0.327 41.176 40.800 0.083 0.000 0.925 171 D HN 0.493 nan 8.370 nan 0.000 0.524 172 T N -2.852 111.711 114.554 0.015 0.000 3.054 172 T HA 0.024 4.374 4.350 -0.001 0.000 0.255 172 T C 1.293 176.000 174.700 0.011 0.000 1.035 172 T CA -0.193 61.914 62.100 0.012 0.000 0.941 172 T CB 0.496 69.382 68.868 0.029 0.000 1.026 172 T HN -0.216 nan 8.240 nan 0.000 0.533 173 D N 1.791 122.195 120.400 0.006 0.000 2.149 173 D HA -0.071 4.569 4.640 -0.001 0.000 0.198 173 D C 0.923 177.219 176.300 -0.007 0.000 0.990 173 D CA 1.169 55.168 54.000 -0.001 0.000 0.839 173 D CB 0.241 41.043 40.800 0.003 0.000 0.948 173 D HN 0.445 nan 8.370 nan 0.000 0.460 174 R N -0.321 120.179 120.500 0.000 0.000 2.867 174 R HA 0.279 4.618 4.340 -0.001 0.000 0.268 174 R C -1.067 175.235 176.300 0.003 0.000 1.014 174 R CA -0.931 55.172 56.100 0.005 0.000 0.946 174 R CB 1.186 31.493 30.300 0.012 0.000 1.208 174 R HN -0.021 nan 8.270 nan 0.000 0.477 175 D N 1.572 121.979 120.400 0.011 0.000 2.583 175 D HA -0.089 4.551 4.640 -0.001 0.000 0.232 175 D C -0.412 175.763 176.300 -0.207 0.000 1.128 175 D CA 1.038 54.967 54.000 -0.117 0.000 0.859 175 D CB 0.350 41.063 40.800 -0.146 0.000 1.169 175 D HN 0.245 nan 8.370 nan 0.000 0.481 176 N N 2.553 121.037 118.700 -0.360 0.000 2.540 176 N HA 0.182 4.921 4.740 -0.001 0.000 0.275 176 N C -1.332 173.969 175.510 -0.349 0.000 1.053 176 N CA -0.457 52.443 53.050 -0.251 0.000 0.876 176 N CB 0.306 38.673 38.487 -0.200 0.000 1.284 176 N HN 0.060 nan 8.380 nan 0.000 0.518 181 D N 1.339 121.764 120.400 0.041 0.000 2.144 181 D HA -0.158 4.482 4.640 -0.001 0.000 0.199 181 D C 1.259 177.584 176.300 0.041 0.000 0.984 181 D CA 1.663 55.687 54.000 0.040 0.000 0.834 181 D CB -0.630 40.192 40.800 0.037 0.000 0.955 181 D HN 0.662 nan 8.370 nan 0.000 0.465 182 E N 0.527 120.751 120.200 0.041 0.000 2.150 182 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 182 E C 2.226 178.866 176.600 0.067 0.000 0.985 182 E CA 0.986 57.416 56.400 0.049 0.000 0.814 182 E CB -0.105 29.613 29.700 0.031 0.000 0.752 182 E HN 0.410 nan 8.360 nan 0.000 0.466 183 A N 1.770 124.619 122.820 0.048 0.000 1.898 183 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 183 A C 2.074 179.700 177.584 0.070 0.000 1.181 183 A CA 1.565 53.636 52.037 0.058 0.000 0.620 183 A CB -0.350 18.667 19.000 0.028 0.000 0.819 183 A HN 0.074 nan 8.150 nan 0.000 0.442 184 K N -0.261 120.162 120.400 0.037 0.000 2.057 184 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 184 K C 2.077 178.685 176.600 0.013 0.000 1.049 184 K CA 1.236 57.525 56.287 0.002 0.000 0.931 184 K CB -0.308 32.188 32.500 -0.007 0.000 0.714 184 K HN 0.351 nan 8.250 nan 0.000 0.440 185 A N 0.012 122.859 122.820 0.045 0.000 1.929 185 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 185 A C 1.913 179.536 177.584 0.066 0.000 1.176 185 A CA 0.978 53.042 52.037 0.045 0.000 0.628 185 A CB -0.698 18.335 19.000 0.055 0.000 0.816 185 A HN 0.535 nan 8.150 nan 0.000 0.444 186 Y N -0.049 120.238 120.300 -0.020 0.000 2.509 186 Y HA 0.207 4.757 4.550 -0.000 0.000 0.293 186 Y C 1.730 177.614 175.900 -0.026 0.000 1.133 186 Y CA 0.907 58.995 58.100 -0.019 0.000 1.283 186 Y CB -0.001 38.450 38.460 -0.014 0.000 1.001 186 Y HN 0.481 nan 8.280 nan 0.000 0.555 187 G N -0.603 108.216 108.800 0.032 0.000 2.157 187 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 187 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 187 G C 0.959 175.873 174.900 0.024 0.000 0.982 187 G CA 0.383 45.466 45.100 -0.028 0.000 0.650 187 G HN 0.408 nan 8.290 nan 0.000 0.527 188 L N 0.248 121.530 121.223 0.099 0.000 2.201 188 L HA 0.301 4.640 4.340 -0.001 0.000 0.212 188 L C 1.753 178.628 176.870 0.009 0.000 1.105 188 L CA 1.639 56.526 54.840 0.079 0.000 0.775 188 L CB -0.224 41.891 42.059 0.094 0.000 0.913 188 L HN 0.669 nan 8.230 nan 0.000 0.440 189 I N -6.334 114.221 120.570 -0.024 0.000 3.174 189 I HA 0.339 4.508 4.170 -0.001 0.000 0.313 189 I C -0.342 175.673 176.117 -0.170 0.000 1.155 189 I CA -0.835 60.412 61.300 -0.088 0.000 0.977 189 I CB 1.833 39.797 38.000 -0.060 0.000 1.248 189 I HN -0.235 nan 8.210 nan 0.000 0.453 190 D N -0.441 119.765 120.400 -0.323 0.000 2.394 190 D HA 0.132 4.772 4.640 -0.001 0.000 0.226 190 D C -0.081 175.743 176.300 -0.793 0.000 0.990 190 D CA 1.059 54.710 54.000 -0.581 0.000 0.902 190 D CB 0.389 40.744 40.800 -0.741 0.000 1.038 190 D HN 0.478 nan 8.370 nan 0.000 0.499 191 H N 0.021 118.982 119.070 -0.182 0.000 2.806 191 H HA 0.389 4.944 4.556 -0.001 0.000 0.367 191 H C -0.650 174.718 175.328 0.066 0.000 1.136 191 H CA -0.590 55.435 56.048 -0.039 0.000 1.178 191 H CB 2.403 32.176 29.762 0.018 0.000 1.718 191 H HN -0.270 nan 8.280 nan 0.000 0.540 192 V N 4.654 124.687 119.914 0.199 0.000 2.407 192 V HA 0.278 4.397 4.120 -0.001 0.000 0.278 192 V C 0.684 176.888 176.094 0.183 0.000 1.037 192 V CA -0.605 61.797 62.300 0.169 0.000 0.900 192 V CB 0.812 32.697 31.823 0.105 0.000 0.983 192 V HN 0.543 nan 8.190 nan 0.000 0.459 193 I N 1.062 121.738 120.570 0.177 0.000 2.433 193 I HA 0.622 4.791 4.170 -0.001 0.000 0.292 193 I C 0.480 176.641 176.117 0.073 0.000 1.001 193 I CA -0.404 60.966 61.300 0.118 0.000 1.119 193 I CB 2.086 40.140 38.000 0.091 0.000 1.289 193 I HN 0.506 nan 8.210 nan 0.000 0.438 194 E N 3.211 123.441 120.200 0.050 0.000 2.372 194 E HA 0.097 4.447 4.350 -0.001 0.000 0.201 194 E C 0.422 177.036 176.600 0.024 0.000 0.938 194 E CA 0.355 56.778 56.400 0.039 0.000 0.944 194 E CB 0.809 30.530 29.700 0.035 0.000 0.937 194 E HN 0.774 nan 8.360 nan 0.000 0.495 195 S N -0.457 115.251 115.700 0.013 0.000 2.550 195 S HA 0.357 4.826 4.470 -0.001 0.000 0.270 195 S C 0.064 174.656 174.600 -0.014 0.000 1.145 195 S CA -0.828 57.374 58.200 0.002 0.000 0.852 195 S CB 2.669 65.871 63.200 0.003 0.000 1.119 195 S HN -0.016 nan 8.310 nan 0.000 0.465 196 R N 0.721 121.208 120.500 -0.021 0.000 2.090 196 R HA 0.052 4.391 4.340 -0.001 0.000 0.228 196 R C 1.757 178.035 176.300 -0.037 0.000 1.110 196 R CA 1.465 57.541 56.100 -0.040 0.000 0.973 196 R CB -0.258 30.017 30.300 -0.042 0.000 0.869 196 R HN 0.856 nan 8.270 nan 0.000 0.440 197 E N 0.221 120.407 120.200 -0.024 0.000 2.072 197 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 197 E C 0.658 177.248 176.600 -0.018 0.000 0.985 197 E CA 0.777 57.165 56.400 -0.020 0.000 0.801 197 E CB 0.009 29.701 29.700 -0.012 0.000 0.750 197 E HN 0.306 nan 8.360 nan 0.000 0.452 198 A N 0.000 122.812 122.820 -0.014 0.000 2.254 198 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 198 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 198 A CB 0.000 19.000 19.000 0.001 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486