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 1afc_1_G DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.608 176.600 0.013 0.000 0.988 10 K CA 0.000 56.295 56.287 0.013 0.000 0.838 10 K CB 0.000 32.508 32.500 0.013 0.000 1.064 11 P HA 0.552 nan 4.420 nan 0.000 0.271 11 P C -0.868 176.431 177.300 -0.002 0.000 1.216 11 P CA -0.224 62.874 63.100 -0.004 0.000 0.776 11 P CB 0.934 32.622 31.700 -0.020 0.000 0.881 12 K N 1.592 121.994 120.400 0.003 0.000 2.385 12 K HA 0.576 4.896 4.320 0.000 0.000 0.248 12 K C -0.835 175.773 176.600 0.014 0.000 0.955 12 K CA -0.711 55.587 56.287 0.018 0.000 0.816 12 K CB 1.003 33.527 32.500 0.040 0.000 1.250 12 K HN 0.191 nan 8.250 nan 0.000 0.434 13 L N 2.212 123.460 121.223 0.042 0.000 2.379 13 L HA 0.431 4.771 4.340 0.000 0.000 0.269 13 L C -0.551 176.446 176.870 0.211 0.000 1.084 13 L CA -0.436 54.453 54.840 0.081 0.000 0.802 13 L CB 0.954 43.063 42.059 0.083 0.000 1.175 13 L HN 0.459 nan 8.230 nan 0.000 0.448 14 L N 3.428 124.822 121.223 0.285 0.000 2.825 14 L HA 0.263 4.603 4.340 0.000 0.000 0.236 14 L C -0.814 176.338 176.870 0.470 0.000 1.301 14 L CA -0.487 54.515 54.840 0.271 0.000 0.977 14 L CB -0.657 41.395 42.059 -0.011 0.000 1.300 14 L HN 0.365 nan 8.230 nan 0.000 0.486 15 Y N 0.983 121.517 120.300 0.391 0.000 2.852 15 Y HA -0.117 4.433 4.550 0.000 0.000 0.343 15 Y C 0.495 176.550 175.900 0.259 0.000 1.280 15 Y CA 0.312 58.525 58.100 0.189 0.000 1.604 15 Y CB 0.165 38.686 38.460 0.101 0.000 1.216 15 Y HN 0.521 nan 8.280 nan 0.000 0.541 16 C N 6.719 125.804 119.300 -0.358 0.000 2.350 16 C HA 0.353 4.813 4.460 0.000 0.000 0.348 16 C C 1.616 176.198 174.990 -0.680 0.000 1.260 16 C CA 0.149 58.866 59.018 -0.501 0.000 1.966 16 C CB -0.367 27.166 27.740 -0.344 0.000 2.380 16 C HN 1.031 nan 8.230 nan 0.000 0.535 17 S N 3.319 118.753 115.700 -0.443 0.000 2.481 17 S HA -0.122 4.348 4.470 0.000 0.000 0.231 17 S C 0.856 175.253 174.600 -0.338 0.000 0.996 17 S CA 0.957 58.959 58.200 -0.331 0.000 0.942 17 S CB -0.551 62.446 63.200 -0.339 0.000 0.768 17 S HN 0.875 nan 8.310 nan 0.000 0.520 18 N N 1.531 120.022 118.700 -0.348 0.000 3.103 18 N HA 0.364 5.104 4.740 0.000 0.000 0.305 18 N C 0.884 176.297 175.510 -0.162 0.000 1.232 18 N CA 0.644 53.551 53.050 -0.238 0.000 1.190 18 N CB -0.600 37.750 38.487 -0.228 0.000 1.461 18 N HN 0.529 nan 8.380 nan 0.000 0.538 19 G N 0.024 108.692 108.800 -0.221 0.000 2.352 19 G HA2 -0.116 3.844 3.960 0.000 0.000 0.204 19 G HA3 -0.116 3.844 3.960 0.000 0.000 0.204 19 G C 0.675 175.283 174.900 -0.487 0.000 1.004 19 G CA -0.114 44.811 45.100 -0.291 0.000 0.648 19 G HN 1.334 nan 8.290 nan 0.000 0.491 20 G N -0.957 107.535 108.800 -0.513 0.000 2.141 20 G HA2 -0.075 3.885 3.960 0.000 0.000 0.195 20 G HA3 -0.075 3.885 3.960 0.000 0.000 0.195 20 G C 0.236 174.741 174.900 -0.659 0.000 1.012 20 G CA 0.536 45.323 45.100 -0.523 0.000 0.696 20 G HN 1.181 nan 8.290 nan 0.000 0.508 21 Y N -1.016 119.072 120.300 -0.353 0.000 2.378 21 Y HA 0.765 5.315 4.550 0.000 0.000 0.351 21 Y C 0.592 176.287 175.900 -0.341 0.000 1.351 21 Y CA -0.811 57.151 58.100 -0.232 0.000 1.616 21 Y CB 0.515 38.934 38.460 -0.069 0.000 1.622 21 Y HN 0.061 nan 8.280 nan 0.000 0.568 22 F N 0.577 120.702 119.950 0.291 0.000 2.579 22 F HA 0.302 4.829 4.527 0.000 0.000 0.325 22 F C -0.818 175.067 175.800 0.142 0.000 1.162 22 F CA -0.936 57.185 58.000 0.202 0.000 0.946 22 F CB 0.887 39.987 39.000 0.167 0.000 1.211 22 F HN 0.120 nan 8.300 nan 0.000 0.447 23 L N 4.823 126.208 121.223 0.271 0.000 2.628 23 L HA 0.036 4.376 4.340 0.000 0.000 0.292 23 L C 0.258 177.179 176.870 0.085 0.000 1.250 23 L CA 0.936 55.825 54.840 0.082 0.000 0.892 23 L CB 0.000 41.980 42.059 -0.132 0.000 1.138 23 L HN 0.674 nan 8.230 nan 0.000 0.502 24 R N 6.021 126.552 120.500 0.051 0.000 2.533 24 R HA 0.394 4.734 4.340 0.000 0.000 0.288 24 R C -1.346 174.958 176.300 0.007 0.000 1.039 24 R CA -0.660 55.474 56.100 0.057 0.000 0.909 24 R CB 1.019 31.379 30.300 0.100 0.000 1.195 24 R HN 0.666 nan 8.270 nan 0.000 0.438 25 I N 6.217 126.784 120.570 -0.005 0.000 2.257 25 I HA 0.138 4.308 4.170 0.000 0.000 0.290 25 I C 0.386 176.430 176.117 -0.122 0.000 1.137 25 I CA -0.872 60.397 61.300 -0.051 0.000 1.255 25 I CB 0.437 38.401 38.000 -0.061 0.000 1.485 25 I HN 0.337 nan 8.210 nan 0.000 0.534 26 L N 7.734 128.871 121.223 -0.143 0.000 2.628 26 L HA -0.036 4.304 4.340 0.000 0.000 0.292 26 L C -0.820 175.876 176.870 -0.290 0.000 1.250 26 L CA -0.591 54.084 54.840 -0.275 0.000 0.892 26 L CB -0.265 41.708 42.059 -0.144 0.000 1.138 26 L HN 0.284 nan 8.230 nan 0.000 0.502 27 P HA -0.177 nan 4.420 nan 0.000 0.220 27 P C 0.906 178.138 177.300 -0.113 0.000 1.144 27 P CA 1.252 64.218 63.100 -0.223 0.000 0.800 27 P CB 0.041 31.632 31.700 -0.181 0.000 0.772 28 D N -1.420 118.920 120.400 -0.100 0.000 2.355 28 D HA -0.002 4.638 4.640 0.000 0.000 0.218 28 D C 1.440 177.728 176.300 -0.021 0.000 1.004 28 D CA 1.029 54.999 54.000 -0.049 0.000 0.880 28 D CB -0.543 40.232 40.800 -0.042 0.000 0.911 28 D HN 0.272 nan 8.370 nan 0.000 0.528 29 G N -0.503 108.282 108.800 -0.024 0.000 2.201 29 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 29 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 29 G C 0.422 175.349 174.900 0.045 0.000 0.994 29 G CA 0.220 45.340 45.100 0.033 0.000 0.644 29 G HN 0.518 nan 8.290 nan 0.000 0.508 30 T N 0.465 115.021 114.554 0.003 0.000 2.868 30 T HA 0.552 4.902 4.350 0.000 0.000 0.292 30 T C 0.048 174.746 174.700 -0.004 0.000 1.028 30 T CA 0.428 62.532 62.100 0.008 0.000 1.059 30 T CB 1.481 70.341 68.868 -0.013 0.000 0.991 30 T HN 0.726 nan 8.240 nan 0.000 0.531 31 V N 4.705 124.622 119.914 0.005 0.000 2.577 31 V HA 0.535 4.655 4.120 0.000 0.000 0.303 31 V C -0.576 175.506 176.094 -0.019 0.000 1.042 31 V CA -0.856 61.438 62.300 -0.010 0.000 0.872 31 V CB 1.815 33.634 31.823 -0.006 0.000 0.998 31 V HN 1.065 nan 8.190 nan 0.000 0.423 32 D N 3.146 123.530 120.400 -0.027 0.000 3.703 32 D HA 0.705 5.345 4.640 0.000 0.000 0.315 32 D C 0.005 176.277 176.300 -0.047 0.000 1.464 32 D CA -0.025 53.942 54.000 -0.056 0.000 0.982 32 D CB 1.295 42.050 40.800 -0.074 0.000 1.391 32 D HN 0.741 nan 8.370 nan 0.000 0.625 33 G N -2.004 106.717 108.800 -0.132 0.000 2.658 33 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 33 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 33 G C -1.417 173.517 174.900 0.056 0.000 1.320 33 G CA -0.484 44.583 45.100 -0.055 0.000 0.933 33 G HN 0.618 nan 8.290 nan 0.000 0.476 34 T N -0.974 113.806 114.554 0.375 0.000 3.012 34 T HA 0.359 4.709 4.350 0.000 0.000 0.330 34 T C 0.018 175.022 174.700 0.507 0.000 1.321 34 T CA -0.660 61.691 62.100 0.419 0.000 1.067 34 T CB 1.482 70.512 68.868 0.270 0.000 1.235 34 T HN 0.358 nan 8.240 nan 0.000 0.479 35 K N 1.769 122.386 120.400 0.362 0.000 2.444 35 K HA 0.097 4.417 4.320 0.000 0.000 0.193 35 K C 0.092 176.892 176.600 0.332 0.000 1.024 35 K CA -0.233 56.193 56.287 0.231 0.000 1.077 35 K CB 0.055 32.572 32.500 0.028 0.000 0.833 35 K HN 0.460 nan 8.250 nan 0.000 0.517 36 D N 2.854 123.430 120.400 0.294 0.000 2.398 36 D HA -0.025 4.615 4.640 0.000 0.000 0.250 36 D C 0.887 177.280 176.300 0.155 0.000 1.287 36 D CA 0.009 54.125 54.000 0.194 0.000 0.992 36 D CB 0.276 41.149 40.800 0.122 0.000 1.071 36 D HN 0.004 nan 8.370 nan 0.000 0.514 37 R N 2.228 122.833 120.500 0.175 0.000 2.395 37 R HA -0.102 4.238 4.340 0.000 0.000 0.203 37 R C 1.295 177.491 176.300 -0.173 0.000 1.076 37 R CA 0.871 56.920 56.100 -0.085 0.000 1.059 37 R CB 0.167 30.541 30.300 0.123 0.000 0.860 37 R HN 0.346 nan 8.270 nan 0.000 0.476 38 S N -1.040 114.610 115.700 -0.083 0.000 2.566 38 S HA -0.052 4.418 4.470 0.000 0.000 0.234 38 S C 0.556 175.093 174.600 -0.105 0.000 1.075 38 S CA -0.249 57.899 58.200 -0.087 0.000 0.926 38 S CB -0.084 63.090 63.200 -0.043 0.000 0.811 38 S HN 0.364 nan 8.310 nan 0.000 0.518 39 D N 1.070 121.426 120.400 -0.073 0.000 2.860 39 D HA -0.087 4.553 4.640 0.000 0.000 0.210 39 D C 1.286 177.487 176.300 -0.165 0.000 1.139 39 D CA 1.300 55.248 54.000 -0.087 0.000 0.821 39 D CB 0.696 41.489 40.800 -0.012 0.000 1.196 39 D HN 0.615 nan 8.370 nan 0.000 0.522 40 Q N 3.806 123.436 119.800 -0.285 0.000 2.137 40 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 40 Q C 1.879 177.711 176.000 -0.279 0.000 0.960 40 Q CA 1.193 56.801 55.803 -0.325 0.000 0.847 40 Q CB -0.638 27.834 28.738 -0.444 0.000 0.915 40 Q HN 0.682 nan 8.270 nan 0.000 0.448 41 H N 0.295 119.340 119.070 -0.041 0.000 2.567 41 H HA 0.041 4.598 4.556 0.000 0.000 0.276 41 H C 1.757 177.061 175.328 -0.041 0.000 1.016 41 H CA 1.115 57.139 56.048 -0.038 0.000 1.186 41 H CB -0.317 29.432 29.762 -0.023 0.000 1.351 41 H HN 0.809 nan 8.280 nan 0.000 0.605 42 I N -2.000 118.564 120.570 -0.011 0.000 3.883 42 I HA 0.145 4.315 4.170 0.000 0.000 0.326 42 I C 0.211 176.286 176.117 -0.071 0.000 1.283 42 I CA -0.119 61.160 61.300 -0.035 0.000 1.161 42 I CB 0.161 38.086 38.000 -0.126 0.000 1.012 42 I HN -0.212 nan 8.210 nan 0.000 0.421 43 Q N 2.216 121.972 119.800 -0.073 0.000 2.323 43 Q HA 0.419 4.759 4.340 0.000 0.000 0.257 43 Q C -0.858 175.117 176.000 -0.041 0.000 1.022 43 Q CA -0.037 55.727 55.803 -0.065 0.000 0.919 43 Q CB 1.086 29.784 28.738 -0.068 0.000 1.220 43 Q HN 0.268 nan 8.270 nan 0.000 0.427 44 L N 1.628 122.830 121.223 -0.034 0.000 2.299 44 L HA 0.657 4.997 4.340 0.000 0.000 0.268 44 L C 0.020 176.882 176.870 -0.015 0.000 1.012 44 L CA -0.352 54.468 54.840 -0.033 0.000 0.816 44 L CB 1.199 43.226 42.059 -0.054 0.000 1.355 44 L HN 0.541 nan 8.230 nan 0.000 0.457 45 Q N 0.849 120.649 119.800 0.001 0.000 2.771 45 Q HA 0.385 4.725 4.340 0.000 0.000 0.247 45 Q C -0.579 175.458 176.000 0.061 0.000 0.986 45 Q CA -0.227 55.594 55.803 0.030 0.000 0.713 45 Q CB 0.529 29.289 28.738 0.036 0.000 1.241 45 Q HN 0.607 nan 8.270 nan 0.000 0.488 46 L N 2.611 123.866 121.223 0.053 0.000 2.737 46 L HA 0.319 4.659 4.340 0.000 0.000 0.288 46 L C 0.518 177.460 176.870 0.120 0.000 1.185 46 L CA 0.037 54.926 54.840 0.081 0.000 1.127 46 L CB -0.156 41.958 42.059 0.091 0.000 1.432 46 L HN 0.806 nan 8.230 nan 0.000 0.449 47 A N 4.385 127.303 122.820 0.163 0.000 2.301 47 A HA 0.661 4.981 4.320 0.000 0.000 0.298 47 A C 0.191 177.896 177.584 0.201 0.000 1.185 47 A CA -0.385 51.761 52.037 0.181 0.000 0.830 47 A CB 0.905 20.041 19.000 0.227 0.000 1.112 47 A HN 0.760 nan 8.150 nan 0.000 0.508 48 A N 2.139 125.051 122.820 0.153 0.000 2.274 48 A HA 0.522 4.842 4.320 0.000 0.000 0.309 48 A C 0.732 178.393 177.584 0.129 0.000 1.226 48 A CA -0.416 51.700 52.037 0.131 0.000 0.853 48 A CB 0.333 19.392 19.000 0.098 0.000 1.146 48 A HN 0.935 nan 8.150 nan 0.000 0.518 49 E N 1.921 122.184 120.200 0.106 0.000 2.035 49 E HA 0.085 4.435 4.350 0.000 0.000 0.191 49 E C 1.547 178.178 176.600 0.053 0.000 0.966 49 E CA 1.194 57.652 56.400 0.098 0.000 0.823 49 E CB 0.176 29.921 29.700 0.075 0.000 0.791 49 E HN 0.855 nan 8.360 nan 0.000 0.459 50 S N 0.389 116.104 115.700 0.025 0.000 2.816 50 S HA 0.638 5.108 4.470 0.000 0.000 0.253 50 S C 0.153 174.768 174.600 0.026 0.000 1.055 50 S CA 0.114 58.325 58.200 0.020 0.000 1.032 50 S CB -0.050 63.152 63.200 0.003 0.000 1.270 50 S HN 0.124 nan 8.310 nan 0.000 0.587 51 I N -0.132 120.449 120.570 0.020 0.000 2.330 51 I HA 0.685 4.855 4.170 0.000 0.000 0.289 51 I C 1.277 177.409 176.117 0.025 0.000 1.001 51 I CA 0.227 61.542 61.300 0.026 0.000 1.193 51 I CB -0.378 37.636 38.000 0.022 0.000 1.345 51 I HN 2.035 nan 8.210 nan 0.000 0.461 52 G N 3.826 112.648 108.800 0.038 0.000 2.194 52 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 52 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 52 G C -0.142 174.789 174.900 0.051 0.000 0.987 52 G CA 0.301 45.425 45.100 0.040 0.000 0.635 52 G HN 1.678 nan 8.290 nan 0.000 0.520 53 E N -0.169 120.055 120.200 0.039 0.000 2.256 53 E HA 0.725 5.075 4.350 0.000 0.000 0.268 53 E C -0.157 176.452 176.600 0.014 0.000 0.877 53 E CA -0.870 55.545 56.400 0.024 0.000 0.757 53 E CB 2.886 32.563 29.700 -0.038 0.000 1.183 53 E HN 0.736 nan 8.360 nan 0.000 0.418 54 V N 0.149 120.088 119.914 0.041 0.000 3.156 54 V HA 0.590 4.710 4.120 0.000 0.000 0.311 54 V C -1.059 174.994 176.094 -0.069 0.000 1.208 54 V CA -1.158 61.173 62.300 0.052 0.000 1.063 54 V CB 0.950 32.886 31.823 0.188 0.000 1.098 54 V HN 0.692 nan 8.190 nan 0.000 0.452 55 Y N -0.210 120.177 120.300 0.144 0.000 2.524 55 Y HA 0.753 5.303 4.550 0.000 0.000 0.344 55 Y C -0.134 175.865 175.900 0.165 0.000 1.012 55 Y CA -1.035 57.158 58.100 0.155 0.000 1.068 55 Y CB 2.157 40.675 38.460 0.097 0.000 1.249 55 Y HN 0.415 nan 8.280 nan 0.000 0.468 56 I N 3.713 124.503 120.570 0.366 0.000 2.563 56 I HA 0.238 4.408 4.170 0.000 0.000 0.276 56 I C -1.076 175.144 176.117 0.171 0.000 1.074 56 I CA -0.906 60.485 61.300 0.151 0.000 1.124 56 I CB 1.193 39.137 38.000 -0.094 0.000 1.225 56 I HN 0.470 nan 8.210 nan 0.000 0.482 57 K N 3.916 124.414 120.400 0.164 0.000 2.118 57 K HA 0.528 4.848 4.320 0.000 0.000 0.254 57 K C -0.219 176.335 176.600 -0.076 0.000 0.961 57 K CA -0.465 55.823 56.287 0.002 0.000 0.876 57 K CB 1.902 34.402 32.500 -0.001 0.000 1.077 57 K HN 0.292 nan 8.250 nan 0.000 0.440 58 S N 1.340 116.952 115.700 -0.146 0.000 2.545 58 S HA 0.086 4.556 4.470 0.000 0.000 0.275 58 S C 0.654 175.206 174.600 -0.081 0.000 1.299 58 S CA -0.407 57.740 58.200 -0.089 0.000 1.048 58 S CB 0.624 63.779 63.200 -0.075 0.000 0.938 58 S HN 0.712 nan 8.310 nan 0.000 0.496 59 T N 4.290 118.815 114.554 -0.048 0.000 2.674 59 T HA -0.088 4.262 4.350 0.000 0.000 0.265 59 T C 1.579 176.254 174.700 -0.042 0.000 1.039 59 T CA 1.461 63.536 62.100 -0.042 0.000 1.150 59 T CB -0.306 68.540 68.868 -0.036 0.000 0.864 59 T HN 0.672 nan 8.240 nan 0.000 0.427 60 E N 0.800 120.983 120.200 -0.028 0.000 1.992 60 E HA -0.110 4.240 4.350 0.000 0.000 0.202 60 E C 2.547 179.135 176.600 -0.021 0.000 1.007 60 E CA 1.849 58.240 56.400 -0.016 0.000 0.857 60 E CB -1.223 28.488 29.700 0.019 0.000 0.796 60 E HN 0.582 nan 8.360 nan 0.000 0.486 61 T N -1.186 113.365 114.554 -0.005 0.000 3.155 61 T HA 0.045 4.395 4.350 0.000 0.000 0.264 61 T C 1.425 176.063 174.700 -0.103 0.000 1.160 61 T CA 1.312 63.391 62.100 -0.036 0.000 1.075 61 T CB -0.502 68.353 68.868 -0.022 0.000 0.921 61 T HN 0.462 nan 8.240 nan 0.000 0.533 62 G N 1.194 109.914 108.800 -0.134 0.000 2.225 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.272 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.272 62 G C -0.137 174.491 174.900 -0.452 0.000 0.996 62 G CA 0.779 45.737 45.100 -0.236 0.000 0.710 62 G HN 0.794 nan 8.290 nan 0.000 0.522 63 Q N -0.776 118.803 119.800 -0.369 0.000 2.306 63 Q HA 0.676 5.016 4.340 0.000 0.000 0.241 63 Q C 0.166 175.807 176.000 -0.598 0.000 0.948 63 Q CA -0.597 54.911 55.803 -0.492 0.000 0.886 63 Q CB 0.708 29.314 28.738 -0.221 0.000 1.227 63 Q HN 0.260 nan 8.270 nan 0.000 0.457 64 F N 0.025 119.963 119.950 -0.019 0.000 2.362 64 F HA 0.326 4.853 4.527 0.000 0.000 0.311 64 F C 0.861 176.639 175.800 -0.038 0.000 1.161 64 F CA -0.931 57.072 58.000 0.005 0.000 1.085 64 F CB 0.186 39.224 39.000 0.064 0.000 1.311 64 F HN 0.432 nan 8.300 nan 0.000 0.524 65 L N 0.325 121.664 121.223 0.193 0.000 2.767 65 L HA 0.652 4.992 4.340 0.000 0.000 0.157 65 L C -0.194 176.671 176.870 -0.008 0.000 1.227 65 L CA -0.125 54.755 54.840 0.066 0.000 1.557 65 L CB 0.482 42.587 42.059 0.077 0.000 2.290 65 L HN 0.838 nan 8.230 nan 0.000 0.495 66 A N 0.327 123.184 122.820 0.061 0.000 2.621 66 A HA 0.294 4.614 4.320 0.000 0.000 0.308 66 A C -1.150 176.473 177.584 0.065 0.000 0.850 66 A CA -0.278 51.655 52.037 -0.173 0.000 0.616 66 A CB -0.128 18.165 19.000 -1.180 0.000 1.285 66 A HN 0.549 nan 8.150 nan 0.000 0.384 67 M N 3.107 122.877 119.600 0.283 0.000 1.980 67 M HA 0.395 4.875 4.480 0.000 0.000 0.282 67 M C -0.112 176.451 176.300 0.438 0.000 0.878 67 M CA -0.435 55.095 55.300 0.383 0.000 0.900 67 M CB 0.521 33.337 32.600 0.360 0.000 1.577 67 M HN 0.961 nan 8.290 nan 0.000 0.396 68 D N 2.688 123.365 120.400 0.462 0.000 2.364 68 D HA -0.087 4.553 4.640 0.000 0.000 0.236 68 D C 0.763 177.162 176.300 0.164 0.000 1.221 68 D CA 0.775 54.905 54.000 0.217 0.000 0.891 68 D CB 0.761 41.518 40.800 -0.071 0.000 1.190 68 D HN 0.733 nan 8.370 nan 0.000 0.449 69 T N -2.264 112.398 114.554 0.182 0.000 3.139 69 T HA -0.131 4.219 4.350 0.000 0.000 0.267 69 T C 0.795 175.538 174.700 0.072 0.000 1.164 69 T CA 0.738 62.979 62.100 0.234 0.000 1.075 69 T CB -0.125 68.915 68.868 0.287 0.000 0.904 69 T HN 0.319 nan 8.240 nan 0.000 0.540 70 D N 1.060 121.431 120.400 -0.049 0.000 2.350 70 D HA 0.220 4.860 4.640 0.000 0.000 0.213 70 D C 1.647 177.737 176.300 -0.350 0.000 1.031 70 D CA 0.865 54.785 54.000 -0.134 0.000 0.861 70 D CB -0.011 40.742 40.800 -0.078 0.000 0.926 70 D HN 0.641 nan 8.370 nan 0.000 0.520 71 G N 1.067 109.602 108.800 -0.442 0.000 2.132 71 G HA2 -0.264 3.696 3.960 0.000 0.000 0.228 71 G HA3 -0.264 3.696 3.960 0.000 0.000 0.228 71 G C -0.008 174.768 174.900 -0.206 0.000 1.000 71 G CA -0.056 44.696 45.100 -0.580 0.000 0.693 71 G HN 0.310 nan 8.290 nan 0.000 0.515 72 L N 0.783 121.968 121.223 -0.064 0.000 2.289 72 L HA 0.708 5.048 4.340 0.000 0.000 0.285 72 L C 0.436 177.408 176.870 0.170 0.000 1.049 72 L CA -1.050 53.807 54.840 0.029 0.000 0.804 72 L CB 0.777 42.846 42.059 0.018 0.000 1.195 72 L HN 0.055 nan 8.230 nan 0.000 0.428 73 L N 5.982 127.291 121.223 0.144 0.000 2.380 73 L HA 0.308 4.648 4.340 0.000 0.000 0.273 73 L C -0.567 176.438 176.870 0.225 0.000 1.138 73 L CA 0.164 55.107 54.840 0.171 0.000 0.832 73 L CB 0.393 42.501 42.059 0.082 0.000 1.124 73 L HN 0.586 nan 8.230 nan 0.000 0.454 74 Y N -0.370 119.977 120.300 0.078 0.000 2.592 74 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 74 Y C -0.012 175.930 175.900 0.070 0.000 1.136 74 Y CA -1.890 56.243 58.100 0.054 0.000 1.042 74 Y CB 1.121 39.611 38.460 0.050 0.000 1.325 74 Y HN 0.599 nan 8.280 nan 0.000 0.457 75 G N 1.843 110.647 108.800 0.007 0.000 2.457 75 G HA2 0.396 4.356 3.960 0.000 0.000 0.316 75 G HA3 0.396 4.356 3.960 0.000 0.000 0.316 75 G C -0.568 174.340 174.900 0.013 0.000 1.030 75 G CA -0.401 44.660 45.100 -0.065 0.000 1.073 75 G HN 0.725 nan 8.290 nan 0.000 0.430 76 S N 1.357 117.021 115.700 -0.059 0.000 2.564 76 S HA 0.084 4.554 4.470 0.000 0.000 0.278 76 S C 1.047 175.720 174.600 0.120 0.000 1.333 76 S CA -0.309 57.985 58.200 0.156 0.000 1.048 76 S CB 1.253 64.571 63.200 0.197 0.000 0.900 76 S HN 0.630 nan 8.310 nan 0.000 0.505 77 Q N 2.314 122.189 119.800 0.125 0.000 2.225 77 Q HA 0.292 4.632 4.340 0.000 0.000 0.222 77 Q C -0.612 175.470 176.000 0.137 0.000 0.887 77 Q CA 0.152 55.981 55.803 0.044 0.000 0.958 77 Q CB 0.217 28.978 28.738 0.038 0.000 1.058 77 Q HN 0.639 nan 8.270 nan 0.000 0.459 78 T N 0.884 115.652 114.554 0.357 0.000 3.802 78 T HA 0.212 4.562 4.350 0.000 0.000 0.397 78 T C -3.015 171.897 174.700 0.352 0.000 1.404 78 T CA -1.097 61.269 62.100 0.443 0.000 1.151 78 T CB 0.984 69.970 68.868 0.196 0.000 1.329 78 T HN -0.026 nan 8.240 nan 0.000 0.474 79 P HA 0.317 nan 4.420 nan 0.000 0.269 79 P C -0.766 176.457 177.300 -0.128 0.000 1.209 79 P CA 0.007 62.735 63.100 -0.619 0.000 0.776 79 P CB 0.413 31.337 31.700 -1.293 0.000 0.876 80 N N -2.245 116.451 118.700 -0.008 0.000 3.020 80 N HA 0.430 5.170 4.740 0.000 0.000 0.248 80 N C 0.991 176.513 175.510 0.020 0.000 1.480 80 N CA -0.689 52.381 53.050 0.032 0.000 0.874 80 N CB -0.053 38.478 38.487 0.074 0.000 1.433 80 N HN 0.133 nan 8.380 nan 0.000 0.530 81 E N -0.206 119.989 120.200 -0.008 0.000 2.209 81 E HA -0.190 4.160 4.350 0.000 0.000 0.196 81 E C 0.934 177.471 176.600 -0.105 0.000 0.993 81 E CA 1.808 58.169 56.400 -0.066 0.000 0.819 81 E CB -1.003 28.657 29.700 -0.068 0.000 0.745 81 E HN 0.772 nan 8.360 nan 0.000 0.477 82 E N -1.079 119.101 120.200 -0.034 0.000 2.463 82 E HA 0.114 4.464 4.350 0.000 0.000 0.191 82 E C 1.304 177.816 176.600 -0.146 0.000 1.083 82 E CA 0.235 56.611 56.400 -0.041 0.000 0.872 82 E CB -0.253 29.539 29.700 0.153 0.000 0.966 82 E HN 0.490 nan 8.360 nan 0.000 0.491 83 C N 0.843 120.061 119.300 -0.137 0.000 2.799 83 C HA 0.199 4.659 4.460 0.000 0.000 0.267 83 C C 0.447 175.241 174.990 -0.328 0.000 1.257 83 C CA -0.401 58.567 59.018 -0.085 0.000 1.702 83 C CB -0.418 27.399 27.740 0.128 0.000 1.934 83 C HN 0.383 nan 8.230 nan 0.000 0.594 84 L N 1.149 122.069 121.223 -0.506 0.000 2.289 84 L HA 0.524 4.864 4.340 0.000 0.000 0.285 84 L C -0.605 175.909 176.870 -0.592 0.000 1.049 84 L CA 0.323 54.827 54.840 -0.561 0.000 0.804 84 L CB 0.440 42.232 42.059 -0.445 0.000 1.195 84 L HN 0.121 nan 8.230 nan 0.000 0.428 85 F N 3.369 123.262 119.950 -0.096 0.000 2.577 85 F HA 0.562 5.089 4.527 0.000 0.000 0.318 85 F C -0.098 175.740 175.800 0.063 0.000 1.065 85 F CA -0.717 57.308 58.000 0.042 0.000 0.929 85 F CB 1.674 40.767 39.000 0.155 0.000 1.237 85 F HN 0.135 nan 8.300 nan 0.000 0.468 86 L N 1.958 123.325 121.223 0.241 0.000 2.307 86 L HA 0.582 4.922 4.340 0.000 0.000 0.284 86 L C -0.739 176.221 176.870 0.150 0.000 1.023 86 L CA -0.764 54.164 54.840 0.146 0.000 0.810 86 L CB 1.429 43.531 42.059 0.072 0.000 1.231 86 L HN 0.637 nan 8.230 nan 0.000 0.423 87 E N 1.138 121.378 120.200 0.067 0.000 2.187 87 E HA 0.758 5.108 4.350 0.000 0.000 0.268 87 E C -0.490 176.069 176.600 -0.068 0.000 0.896 87 E CA -0.885 55.448 56.400 -0.112 0.000 0.766 87 E CB 1.444 30.952 29.700 -0.321 0.000 1.142 87 E HN 0.567 nan 8.360 nan 0.000 0.408 88 R N 2.993 123.463 120.500 -0.050 0.000 2.598 88 R HA 0.524 4.864 4.340 0.000 0.000 0.279 88 R C -0.641 175.654 176.300 -0.009 0.000 0.984 88 R CA -0.759 55.344 56.100 0.006 0.000 0.999 88 R CB 0.845 31.188 30.300 0.071 0.000 1.114 88 R HN 0.716 nan 8.270 nan 0.000 0.493 89 L N 0.777 122.005 121.223 0.008 0.000 2.416 89 L HA 0.567 4.907 4.340 0.000 0.000 0.262 89 L C -0.280 176.597 176.870 0.011 0.000 1.093 89 L CA -0.416 54.431 54.840 0.012 0.000 0.801 89 L CB 1.652 43.719 42.059 0.014 0.000 1.191 89 L HN 0.880 nan 8.230 nan 0.000 0.459 90 E N 0.731 120.925 120.200 -0.011 0.000 2.437 90 E HA 0.254 4.604 4.350 0.000 0.000 0.253 90 E C 0.476 176.978 176.600 -0.163 0.000 0.905 90 E CA 0.150 56.542 56.400 -0.013 0.000 0.871 90 E CB 0.634 30.384 29.700 0.083 0.000 1.649 90 E HN 0.637 nan 8.360 nan 0.000 0.422 91 E N 1.003 121.150 120.200 -0.089 0.000 2.028 91 E HA -0.165 4.185 4.350 0.000 0.000 0.190 91 E C 1.165 177.658 176.600 -0.179 0.000 0.984 91 E CA 1.763 58.075 56.400 -0.147 0.000 0.800 91 E CB -0.898 28.794 29.700 -0.014 0.000 0.758 91 E HN 0.474 nan 8.360 nan 0.000 0.448 92 N N -0.005 118.704 118.700 0.016 0.000 2.421 92 N HA -0.088 4.652 4.740 0.000 0.000 0.201 92 N C -0.446 175.323 175.510 0.432 0.000 1.198 92 N CA 0.620 53.808 53.050 0.229 0.000 0.838 92 N CB -0.492 38.078 38.487 0.139 0.000 1.011 92 N HN 0.658 nan 8.380 nan 0.000 0.463 93 H N -1.997 117.186 119.070 0.188 0.000 2.880 93 H HA -0.202 4.354 4.556 0.000 0.000 0.304 93 H C -1.030 174.418 175.328 0.200 0.000 1.259 93 H CA 0.593 56.740 56.048 0.166 0.000 1.153 93 H CB -2.248 27.576 29.762 0.103 0.000 1.395 93 H HN 0.319 nan 8.280 nan 0.000 0.420 94 Y N 0.724 121.078 120.300 0.089 0.000 2.631 94 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 94 Y C 1.183 177.125 175.900 0.070 0.000 1.118 94 Y CA -0.584 57.573 58.100 0.095 0.000 1.206 94 Y CB 1.175 39.663 38.460 0.045 0.000 1.337 94 Y HN 0.153 nan 8.280 nan 0.000 0.515 95 N N -1.192 117.644 118.700 0.227 0.000 2.671 95 N HA 0.607 5.347 4.740 0.000 0.000 0.303 95 N C -1.414 174.151 175.510 0.092 0.000 1.277 95 N CA -0.722 52.377 53.050 0.081 0.000 0.933 95 N CB 1.655 40.114 38.487 -0.046 0.000 1.190 95 N HN 0.358 nan 8.380 nan 0.000 0.600 96 T N 0.496 114.976 114.554 -0.123 0.000 3.041 96 T HA 0.401 4.751 4.350 0.000 0.000 0.321 96 T C -1.982 172.666 174.700 -0.087 0.000 1.184 96 T CA -0.442 61.720 62.100 0.104 0.000 1.050 96 T CB 0.443 69.453 68.868 0.236 0.000 1.159 96 T HN 0.294 nan 8.240 nan 0.000 0.469 97 Y N 3.210 123.753 120.300 0.405 0.000 2.326 97 Y HA 0.647 5.197 4.550 0.000 0.000 0.329 97 Y C -0.216 175.920 175.900 0.394 0.000 0.973 97 Y CA -0.968 57.313 58.100 0.302 0.000 1.162 97 Y CB 1.006 39.486 38.460 0.033 0.000 1.147 97 Y HN 0.445 nan 8.280 nan 0.000 0.456 98 I N 1.621 122.436 120.570 0.410 0.000 2.412 98 I HA 0.302 4.472 4.170 0.000 0.000 0.296 98 I C 0.526 176.815 176.117 0.286 0.000 0.987 98 I CA -0.401 60.993 61.300 0.157 0.000 1.180 98 I CB 1.753 39.682 38.000 -0.118 0.000 1.340 98 I HN 0.514 nan 8.210 nan 0.000 0.455 99 S N 3.772 119.630 115.700 0.264 0.000 2.559 99 S HA 0.012 4.482 4.470 0.000 0.000 0.282 99 S C 1.228 175.783 174.600 -0.076 0.000 1.336 99 S CA 0.117 58.334 58.200 0.028 0.000 1.037 99 S CB 0.519 63.882 63.200 0.272 0.000 0.853 99 S HN 0.696 nan 8.310 nan 0.000 0.523 100 K N 2.323 122.588 120.400 -0.225 0.000 2.029 100 K HA 0.118 4.438 4.320 0.000 0.000 0.205 100 K C 1.987 178.452 176.600 -0.224 0.000 1.042 100 K CA 0.803 56.976 56.287 -0.189 0.000 0.949 100 K CB -0.182 32.188 32.500 -0.217 0.000 0.740 100 K HN 0.512 nan 8.250 nan 0.000 0.442 101 K N -0.185 120.032 120.400 -0.305 0.000 2.360 101 K HA -0.127 4.194 4.320 0.000 0.000 0.201 101 K C 0.406 176.590 176.600 -0.692 0.000 1.046 101 K CA 0.993 57.001 56.287 -0.465 0.000 0.940 101 K CB 0.024 32.223 32.500 -0.502 0.000 0.748 101 K HN 0.382 nan 8.250 nan 0.000 0.465 102 H N -1.882 117.070 119.070 -0.196 0.000 2.492 102 H HA 0.237 4.793 4.556 0.000 0.000 0.264 102 H C 0.974 176.101 175.328 -0.335 0.000 1.150 102 H CA 0.064 55.880 56.048 -0.386 0.000 0.962 102 H CB 0.744 30.156 29.762 -0.584 0.000 1.766 102 H HN 0.107 nan 8.280 nan 0.000 0.589 103 A N 1.063 123.778 122.820 -0.175 0.000 1.933 103 A HA -0.168 4.152 4.320 0.000 0.000 0.218 103 A C 2.114 179.540 177.584 -0.264 0.000 1.175 103 A CA 1.349 53.310 52.037 -0.126 0.000 0.628 103 A CB -0.049 18.895 19.000 -0.094 0.000 0.814 103 A HN 0.291 nan 8.150 nan 0.000 0.444 104 E N 0.388 120.393 120.200 -0.325 0.000 2.153 104 E HA -0.176 4.174 4.350 0.000 0.000 0.194 104 E C 1.872 178.127 176.600 -0.574 0.000 0.988 104 E CA 1.532 57.683 56.400 -0.416 0.000 0.811 104 E CB -0.008 29.521 29.700 -0.285 0.000 0.746 104 E HN 0.730 nan 8.360 nan 0.000 0.466 105 K N -0.704 119.384 120.400 -0.520 0.000 2.356 105 K HA 0.056 4.376 4.320 0.000 0.000 0.195 105 K C -0.353 176.130 176.600 -0.195 0.000 1.037 105 K CA 0.436 56.419 56.287 -0.506 0.000 1.014 105 K CB -0.004 31.948 32.500 -0.913 0.000 0.815 105 K HN 0.253 nan 8.250 nan 0.000 0.507 106 H N -0.269 118.717 119.070 -0.141 0.000 2.904 106 H HA -0.091 4.465 4.556 0.000 0.000 0.333 106 H C -1.338 174.091 175.328 0.167 0.000 1.271 106 H CA -0.159 55.860 56.048 -0.047 0.000 1.183 106 H CB -1.605 28.215 29.762 0.097 0.000 1.519 106 H HN 0.246 nan 8.280 nan 0.000 0.441 107 W N 1.938 123.218 121.300 -0.033 0.000 2.329 107 W HA 0.402 5.062 4.660 0.000 0.000 0.312 107 W C -0.192 176.329 176.519 0.002 0.000 1.054 107 W CA -0.780 56.593 57.345 0.047 0.000 1.245 107 W CB -0.248 29.242 29.460 0.050 0.000 1.255 107 W HN 0.084 nan 8.180 nan 0.000 0.436 108 F N 1.278 121.455 119.950 0.378 0.000 2.408 108 F HA 0.452 4.979 4.527 0.000 0.000 0.325 108 F C 0.671 176.642 175.800 0.285 0.000 1.082 108 F CA -1.247 56.957 58.000 0.340 0.000 1.032 108 F CB 0.342 39.506 39.000 0.273 0.000 1.259 108 F HN -0.239 nan 8.300 nan 0.000 0.503 109 V N 1.462 121.682 119.914 0.511 0.000 2.508 109 V HA 0.596 4.716 4.120 0.000 0.000 0.281 109 V C 0.424 176.777 176.094 0.432 0.000 1.041 109 V CA -0.128 62.347 62.300 0.293 0.000 1.016 109 V CB 0.160 31.972 31.823 -0.018 0.000 0.984 109 V HN 0.909 nan 8.190 nan 0.000 0.478 110 G N 4.243 113.230 108.800 0.312 0.000 2.720 110 G HA2 0.654 4.614 3.960 0.000 0.000 0.295 110 G HA3 0.654 4.614 3.960 0.000 0.000 0.295 110 G C -1.591 173.415 174.900 0.178 0.000 1.437 110 G CA -0.776 44.490 45.100 0.277 0.000 0.886 110 G HN 0.551 nan 8.290 nan 0.000 0.509 111 L N 0.973 122.263 121.223 0.113 0.000 2.342 111 L HA 0.550 4.890 4.340 0.000 0.000 0.271 111 L C 0.321 177.170 176.870 -0.034 0.000 1.008 111 L CA -1.118 53.746 54.840 0.039 0.000 0.818 111 L CB 2.274 44.375 42.059 0.071 0.000 1.296 111 L HN 0.334 nan 8.230 nan 0.000 0.427 112 K N 0.770 121.130 120.400 -0.067 0.000 2.168 112 K HA 0.163 4.484 4.320 0.000 0.000 0.258 112 K C 0.761 177.353 176.600 -0.013 0.000 1.010 112 K CA -0.053 56.197 56.287 -0.061 0.000 0.929 112 K CB 1.173 33.628 32.500 -0.075 0.000 0.998 112 K HN 0.664 nan 8.250 nan 0.000 0.479 113 K N 1.410 121.818 120.400 0.013 0.000 2.555 113 K HA -0.089 4.231 4.320 0.000 0.000 0.193 113 K C 0.870 177.554 176.600 0.140 0.000 1.032 113 K CA 1.475 57.815 56.287 0.088 0.000 1.004 113 K CB -0.789 31.718 32.500 0.011 0.000 0.804 113 K HN 0.706 nan 8.250 nan 0.000 0.496 114 N N -1.749 116.980 118.700 0.048 0.000 2.184 114 N HA 0.156 4.896 4.740 0.000 0.000 0.206 114 N C 1.108 176.548 175.510 -0.115 0.000 1.151 114 N CA 0.746 53.807 53.050 0.017 0.000 0.878 114 N CB 0.504 38.983 38.487 -0.013 0.000 1.014 114 N HN 0.479 nan 8.380 nan 0.000 0.512 115 G N 0.266 108.836 108.800 -0.384 0.000 2.176 115 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 115 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 115 G C -0.083 174.572 174.900 -0.408 0.000 0.979 115 G CA 0.118 44.720 45.100 -0.830 0.000 0.641 115 G HN 0.556 nan 8.290 nan 0.000 0.530 116 R N 1.127 121.493 120.500 -0.223 0.000 2.457 116 R HA 0.555 4.895 4.340 0.000 0.000 0.284 116 R C 1.142 177.384 176.300 -0.097 0.000 1.024 116 R CA 0.321 56.343 56.100 -0.131 0.000 1.025 116 R CB 0.715 30.964 30.300 -0.086 0.000 1.063 116 R HN 0.478 nan 8.270 nan 0.000 0.493 117 S N 2.432 118.097 115.700 -0.057 0.000 2.584 117 S HA 0.123 4.593 4.470 0.000 0.000 0.270 117 S C -0.052 174.539 174.600 -0.015 0.000 1.346 117 S CA -0.486 57.703 58.200 -0.019 0.000 1.018 117 S CB 1.113 64.316 63.200 0.005 0.000 0.899 117 S HN 0.532 nan 8.310 nan 0.000 0.542 118 K N 1.460 121.865 120.400 0.008 0.000 2.211 118 K HA 0.367 4.687 4.320 0.000 0.000 0.275 118 K C -0.371 176.218 176.600 -0.017 0.000 1.024 118 K CA -0.575 55.707 56.287 -0.008 0.000 0.887 118 K CB 0.547 33.047 32.500 -0.000 0.000 1.084 118 K HN 0.640 nan 8.250 nan 0.000 0.463 119 L N 2.385 123.572 121.223 -0.061 0.000 2.529 119 L HA -0.063 4.277 4.340 0.000 0.000 0.287 119 L C 1.790 178.552 176.870 -0.180 0.000 1.241 119 L CA 0.190 54.951 54.840 -0.130 0.000 0.857 119 L CB 0.432 42.400 42.059 -0.151 0.000 1.113 119 L HN 0.962 nan 8.230 nan 0.000 0.504 120 G N 2.249 110.845 108.800 -0.340 0.000 2.443 120 G HA2 -0.094 3.867 3.960 0.000 0.000 0.219 120 G HA3 -0.094 3.867 3.960 0.000 0.000 0.219 120 G C -0.976 173.515 174.900 -0.683 0.000 1.131 120 G CA 0.281 45.129 45.100 -0.420 0.000 0.775 120 G HN 0.539 nan 8.290 nan 0.000 0.547 121 P HA 0.030 nan 4.420 nan 0.000 0.234 121 P C 1.628 178.920 177.300 -0.013 0.000 1.167 121 P CA 0.688 63.632 63.100 -0.261 0.000 0.763 121 P CB 0.193 31.814 31.700 -0.131 0.000 0.835 122 R N -1.612 118.861 120.500 -0.044 0.000 2.307 122 R HA 0.120 4.460 4.340 0.000 0.000 0.200 122 R C 0.930 177.284 176.300 0.090 0.000 0.893 122 R CA 0.419 56.540 56.100 0.036 0.000 1.042 122 R CB -0.547 29.748 30.300 -0.009 0.000 1.059 122 R HN 0.247 nan 8.270 nan 0.000 0.530 123 T N 0.289 114.930 114.554 0.144 0.000 2.791 123 T HA 0.049 4.399 4.350 0.000 0.000 0.323 123 T C 0.177 175.078 174.700 0.336 0.000 1.082 123 T CA -0.117 62.116 62.100 0.221 0.000 1.084 123 T CB 0.646 69.804 68.868 0.483 0.000 0.992 123 T HN 0.553 nan 8.240 nan 0.000 0.547 124 H N -0.799 118.285 119.070 0.024 0.000 3.024 124 H HA 0.410 4.966 4.556 0.000 0.000 0.324 124 H C -1.764 173.467 175.328 -0.161 0.000 1.347 124 H CA -1.356 54.737 56.048 0.076 0.000 1.182 124 H CB 0.651 30.451 29.762 0.063 0.000 1.889 124 H HN 0.595 nan 8.280 nan 0.000 0.528 125 F N 2.419 122.426 119.950 0.095 0.000 2.456 125 F HA 0.419 4.946 4.527 0.000 0.000 0.358 125 F C 1.164 177.082 175.800 0.196 0.000 1.095 125 F CA 1.935 59.939 58.000 0.007 0.000 1.216 125 F CB 0.790 39.761 39.000 -0.049 0.000 1.125 125 F HN 0.988 nan 8.300 nan 0.000 0.549 126 G N 3.940 112.203 108.800 -0.895 0.000 2.284 126 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 126 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 126 G C -0.072 174.603 174.900 -0.375 0.000 0.998 126 G CA -0.156 44.665 45.100 -0.466 0.000 0.651 126 G HN 0.672 nan 8.290 nan 0.000 0.489 127 Q N 0.314 119.805 119.800 -0.515 0.000 2.317 127 Q HA 0.578 4.918 4.340 0.000 0.000 0.229 127 Q C 0.825 176.569 176.000 -0.428 0.000 0.984 127 Q CA -0.472 55.028 55.803 -0.504 0.000 0.911 127 Q CB 1.186 29.584 28.738 -0.567 0.000 1.217 127 Q HN 0.091 nan 8.270 nan 0.000 0.501 128 K N 0.356 120.545 120.400 -0.352 0.000 2.459 128 K HA 0.016 4.336 4.320 0.000 0.000 0.193 128 K C 1.414 177.800 176.600 -0.356 0.000 1.030 128 K CA 0.544 56.624 56.287 -0.346 0.000 1.026 128 K CB 0.051 32.382 32.500 -0.282 0.000 0.809 128 K HN 0.710 nan 8.250 nan 0.000 0.504 129 A N 1.387 124.013 122.820 -0.324 0.000 2.066 129 A HA -0.076 4.244 4.320 0.000 0.000 0.218 129 A C 1.843 179.240 177.584 -0.310 0.000 1.157 129 A CA 0.870 52.740 52.037 -0.278 0.000 0.670 129 A CB -0.414 18.466 19.000 -0.200 0.000 0.804 129 A HN 0.455 nan 8.150 nan 0.000 0.453 130 I N -3.517 116.844 120.570 -0.349 0.000 4.070 130 I HA 0.255 4.425 4.170 0.000 0.000 0.328 130 I C -0.747 175.213 176.117 -0.263 0.000 1.298 130 I CA -0.395 60.757 61.300 -0.247 0.000 1.173 130 I CB 0.019 37.789 38.000 -0.383 0.000 1.051 130 I HN -0.139 nan 8.210 nan 0.000 0.409 131 L N 2.178 123.176 121.223 -0.376 0.000 2.319 131 L HA 0.449 4.789 4.340 0.000 0.000 0.280 131 L C -0.495 176.220 176.870 -0.259 0.000 1.099 131 L CA 0.155 54.893 54.840 -0.171 0.000 0.828 131 L CB -0.068 41.869 42.059 -0.203 0.000 1.150 131 L HN 0.036 nan 8.230 nan 0.000 0.442 132 F N 3.323 123.456 119.950 0.304 0.000 2.594 132 F HA 0.705 5.232 4.527 0.000 0.000 0.335 132 F C -0.198 175.694 175.800 0.152 0.000 1.058 132 F CA -0.924 57.218 58.000 0.238 0.000 0.981 132 F CB 1.895 41.045 39.000 0.250 0.000 1.289 132 F HN 0.193 nan 8.300 nan 0.000 0.490 133 L N 3.877 125.255 121.223 0.258 0.000 2.482 133 L HA 0.566 4.906 4.340 0.000 0.000 0.269 133 L C -2.764 174.204 176.870 0.162 0.000 0.967 133 L CA -1.877 52.958 54.840 -0.008 0.000 0.851 133 L CB 1.927 43.800 42.059 -0.309 0.000 1.242 133 L HN 0.147 nan 8.230 nan 0.000 0.404 134 P HA 0.264 nan 4.420 nan 0.000 0.273 134 P C -0.703 176.663 177.300 0.111 0.000 1.428 134 P CA 0.101 63.292 63.100 0.152 0.000 0.995 134 P CB 0.227 32.013 31.700 0.144 0.000 1.286 135 L N 5.459 126.765 121.223 0.138 0.000 2.469 135 L HA 0.606 4.946 4.340 0.000 0.000 0.253 135 L C -1.995 174.914 176.870 0.064 0.000 1.143 135 L CA -2.256 52.637 54.840 0.089 0.000 0.804 135 L CB 0.356 42.483 42.059 0.113 0.000 1.214 135 L HN 0.130 nan 8.230 nan 0.000 0.476 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.107 63.100 0.011 0.000 0.800 136 P CB 0.000 31.704 31.700 0.007 0.000 0.726