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 3hlw_1_A DATA FIRST_RESID 25 DATA SEQUENCE QTSAVQQKLA ALEKSSGGRL GVALIDTADN TQVXLYRGDE RFPMCGTSKV DATA SEQUENCE MAAAAVLKQS ETQKQLLNQP VEIKPADLVN YNPIAEKHVN GTMTLAELSA DATA SEQUENCE AALQYSDNTA MNKLIAQLGG PGGVTAFARA IGDETFRLDR TEPTLNTAIP DATA SEQUENCE GDPRDTTTPR AMAQTLRQLT LGHALGETQR AQLVTWLKGN TTGAASIRAG DATA SEQUENCE LPTSWTAGDK TGSGXDYGTT NDIAVIWPXQ GRAPLVLVTY FTQPQQNAES DATA SEQUENCE RRDVLASAAR IIAEGL 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.016 176.000 0.026 0.000 1.003 25 Q CA 0.000 55.813 55.803 0.018 0.000 1.022 25 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 26 T N 1.761 116.335 114.554 0.032 0.000 2.965 26 T HA 0.635 4.986 4.350 0.000 0.000 0.306 26 T C 0.224 174.950 174.700 0.044 0.000 0.991 26 T CA 0.077 62.206 62.100 0.047 0.000 1.001 26 T CB 0.916 69.816 68.868 0.054 0.000 0.984 26 T HN 1.417 nan 8.240 nan 0.000 0.446 27 S N 2.338 118.066 115.700 0.048 0.000 2.634 27 S HA 0.633 5.103 4.470 0.000 0.000 0.261 27 S C 1.880 176.501 174.600 0.035 0.000 1.271 27 S CA -0.193 58.029 58.200 0.037 0.000 0.985 27 S CB 0.783 64.004 63.200 0.035 0.000 0.968 27 S HN 0.745 nan 8.310 nan 0.000 0.568 28 A N 0.860 123.694 122.820 0.023 0.000 1.902 28 A HA 0.004 4.324 4.320 0.000 0.000 0.217 28 A C 2.235 179.825 177.584 0.010 0.000 1.181 28 A CA 1.738 53.784 52.037 0.015 0.000 0.623 28 A CB -1.447 17.559 19.000 0.010 0.000 0.818 28 A HN 0.809 nan 8.150 nan 0.000 0.443 29 V N -0.012 119.909 119.914 0.012 0.000 2.343 29 V HA -0.322 3.798 4.120 0.000 0.000 0.247 29 V C 2.649 178.744 176.094 0.002 0.000 1.051 29 V CA 2.288 64.590 62.300 0.002 0.000 1.036 29 V CB -0.871 30.958 31.823 0.010 0.000 0.654 29 V HN 0.645 nan 8.190 nan 0.000 0.451 30 Q N -0.763 119.065 119.800 0.047 0.000 2.124 30 Q HA -0.254 4.087 4.340 0.000 0.000 0.202 30 Q C 2.368 178.411 176.000 0.072 0.000 0.977 30 Q CA 1.577 57.447 55.803 0.112 0.000 0.850 30 Q CB -0.161 28.678 28.738 0.169 0.000 0.901 30 Q HN 0.690 nan 8.270 nan 0.000 0.429 31 Q N 0.500 120.326 119.800 0.044 0.000 2.079 31 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 31 Q C 1.904 177.891 176.000 -0.021 0.000 0.974 31 Q CA 1.063 56.884 55.803 0.029 0.000 0.840 31 Q CB 0.077 28.830 28.738 0.025 0.000 0.898 31 Q HN 0.267 nan 8.270 nan 0.000 0.430 32 K N 0.445 120.819 120.400 -0.042 0.000 2.057 32 K HA -0.096 4.225 4.320 0.000 0.000 0.206 32 K C 2.076 178.595 176.600 -0.136 0.000 1.050 32 K CA 0.894 57.139 56.287 -0.070 0.000 0.935 32 K CB -0.080 32.386 32.500 -0.058 0.000 0.715 32 K HN 0.173 nan 8.250 nan 0.000 0.439 33 L N 0.617 121.711 121.223 -0.215 0.000 2.093 33 L HA -0.155 4.185 4.340 0.000 0.000 0.208 33 L C 2.595 179.128 176.870 -0.562 0.000 1.085 33 L CA 0.942 55.528 54.840 -0.423 0.000 0.755 33 L CB -0.563 41.142 42.059 -0.590 0.000 0.904 33 L HN 0.202 nan 8.230 nan 0.000 0.435 34 A N 0.059 122.640 122.820 -0.398 0.000 1.933 34 A HA -0.138 4.182 4.320 0.000 0.000 0.218 34 A C 2.531 180.088 177.584 -0.045 0.000 1.175 34 A CA 1.641 53.607 52.037 -0.118 0.000 0.628 34 A CB -0.595 18.481 19.000 0.128 0.000 0.814 34 A HN 0.390 nan 8.150 nan 0.000 0.444 35 A N -0.424 122.362 122.820 -0.056 0.000 1.898 35 A HA 0.017 4.337 4.320 0.000 0.000 0.216 35 A C 2.121 179.680 177.584 -0.042 0.000 1.181 35 A CA 1.643 53.662 52.037 -0.030 0.000 0.620 35 A CB -0.605 18.378 19.000 -0.030 0.000 0.819 35 A HN 0.737 nan 8.150 nan 0.000 0.442 36 L N 0.293 121.464 121.223 -0.085 0.000 2.017 36 L HA -0.171 4.169 4.340 0.000 0.000 0.208 36 L C 2.269 179.110 176.870 -0.049 0.000 1.073 36 L CA 2.830 57.617 54.840 -0.088 0.000 0.745 36 L CB -0.735 41.243 42.059 -0.135 0.000 0.894 36 L HN 0.609 nan 8.230 nan 0.000 0.432 37 E N -0.305 119.872 120.200 -0.039 0.000 2.058 37 E HA -0.334 4.016 4.350 0.000 0.000 0.194 37 E C 2.296 178.967 176.600 0.118 0.000 0.997 37 E CA 1.689 58.142 56.400 0.090 0.000 0.801 37 E CB -0.210 29.578 29.700 0.146 0.000 0.746 37 E HN 0.574 nan 8.360 nan 0.000 0.450 38 K N 0.384 120.830 120.400 0.077 0.000 2.063 38 K HA -0.157 4.163 4.320 0.000 0.000 0.208 38 K C 2.257 178.896 176.600 0.064 0.000 1.048 38 K CA 1.855 58.188 56.287 0.075 0.000 0.928 38 K CB -0.204 32.330 32.500 0.055 0.000 0.713 38 K HN 0.183 nan 8.250 nan 0.000 0.442 39 S N -0.134 115.590 115.700 0.040 0.000 2.453 39 S HA -0.105 4.365 4.470 0.000 0.000 0.231 39 S C 1.991 176.618 174.600 0.045 0.000 1.005 39 S CA 1.107 59.325 58.200 0.030 0.000 0.949 39 S CB -0.202 63.000 63.200 0.004 0.000 0.774 39 S HN 0.458 nan 8.310 nan 0.000 0.510 40 S N 1.233 116.974 115.700 0.069 0.000 2.406 40 S HA 0.276 4.746 4.470 0.000 0.000 0.228 40 S C 1.892 176.622 174.600 0.217 0.000 1.020 40 S CA 1.050 59.317 58.200 0.112 0.000 0.965 40 S CB -1.139 62.120 63.200 0.100 0.000 0.798 40 S HN 1.601 nan 8.310 nan 0.000 0.488 41 G N 0.010 108.927 108.800 0.194 0.000 2.176 41 G HA2 -0.014 3.946 3.960 0.000 0.000 0.253 41 G HA3 -0.014 3.946 3.960 0.000 0.000 0.253 41 G C 0.384 175.383 174.900 0.164 0.000 0.979 41 G CA 0.139 45.333 45.100 0.158 0.000 0.641 41 G HN 1.212 nan 8.290 nan 0.000 0.530 42 G N -1.157 107.800 108.800 0.262 0.000 3.251 42 G HA2 0.716 4.676 3.960 0.000 0.000 0.248 42 G HA3 0.716 4.676 3.960 0.000 0.000 0.248 42 G C -0.608 174.339 174.900 0.078 0.000 1.320 42 G CA -0.338 44.760 45.100 -0.004 0.000 0.982 42 G HN 0.548 nan 8.290 nan 0.000 0.575 43 R N -0.519 119.922 120.500 -0.099 0.000 2.387 43 R HA 0.600 4.940 4.340 0.000 0.000 0.314 43 R C -1.596 174.951 176.300 0.412 0.000 0.958 43 R CA -0.603 55.593 56.100 0.160 0.000 0.846 43 R CB 1.335 31.669 30.300 0.057 0.000 1.147 43 R HN 0.367 nan 8.270 nan 0.000 0.447 44 L N 3.332 124.898 121.223 0.572 0.000 2.329 44 L HA 0.733 5.073 4.340 0.000 0.000 0.279 44 L C -0.781 176.399 176.870 0.516 0.000 1.014 44 L CA -0.077 55.101 54.840 0.563 0.000 0.814 44 L CB 2.115 44.421 42.059 0.411 0.000 1.257 44 L HN 0.731 nan 8.230 nan 0.000 0.424 45 G N 4.250 113.088 108.800 0.064 0.000 2.590 45 G HA2 0.645 4.605 3.960 0.000 0.000 0.310 45 G HA3 0.645 4.605 3.960 0.000 0.000 0.310 45 G C -1.868 172.963 174.900 -0.116 0.000 1.347 45 G CA -0.441 44.599 45.100 -0.100 0.000 0.963 45 G HN 0.544 nan 8.290 nan 0.000 0.494 46 V N 0.640 120.576 119.914 0.037 0.000 2.709 46 V HA 0.867 4.987 4.120 0.000 0.000 0.308 46 V C -0.112 175.971 176.094 -0.018 0.000 1.062 46 V CA -0.787 61.501 62.300 -0.021 0.000 0.901 46 V CB 1.803 33.650 31.823 0.040 0.000 1.003 46 V HN 1.268 nan 8.190 nan 0.000 0.425 47 A N 4.300 127.074 122.820 -0.078 0.000 2.402 47 A HA 0.860 5.181 4.320 0.000 0.000 0.291 47 A C -1.498 176.051 177.584 -0.058 0.000 1.051 47 A CA -0.415 51.592 52.037 -0.051 0.000 0.716 47 A CB 1.457 20.421 19.000 -0.061 0.000 1.223 47 A HN 1.002 nan 8.150 nan 0.000 0.425 48 L N 3.188 124.391 121.223 -0.032 0.000 2.346 48 L HA 0.857 5.197 4.340 0.000 0.000 0.276 48 L C -1.212 175.637 176.870 -0.035 0.000 1.006 48 L CA -0.385 54.434 54.840 -0.036 0.000 0.817 48 L CB 1.243 43.292 42.059 -0.017 0.000 1.272 48 L HN 0.579 nan 8.230 nan 0.000 0.421 49 I N 4.008 124.547 120.570 -0.051 0.000 2.418 49 I HA 0.335 4.505 4.170 0.000 0.000 0.287 49 I C -1.135 174.943 176.117 -0.066 0.000 1.008 49 I CA -0.567 60.702 61.300 -0.051 0.000 1.104 49 I CB 1.805 39.772 38.000 -0.055 0.000 1.264 49 I HN 0.554 nan 8.210 nan 0.000 0.438 50 D N 4.516 124.883 120.400 -0.055 0.000 2.412 50 D HA 0.107 4.747 4.640 0.000 0.000 0.224 50 D C 1.187 177.446 176.300 -0.067 0.000 1.093 50 D CA -0.332 53.627 54.000 -0.068 0.000 0.850 50 D CB 1.450 42.221 40.800 -0.048 0.000 1.046 50 D HN 0.662 nan 8.370 nan 0.000 0.507 51 T N 0.867 115.368 114.554 -0.088 0.000 3.163 51 T HA 0.048 4.398 4.350 0.000 0.000 0.260 51 T C 1.617 176.284 174.700 -0.055 0.000 1.156 51 T CA 0.627 62.685 62.100 -0.070 0.000 1.072 51 T CB 0.038 68.858 68.868 -0.081 0.000 0.937 51 T HN 0.271 nan 8.240 nan 0.000 0.528 52 A N 2.489 125.273 122.820 -0.059 0.000 2.014 52 A HA 0.056 4.376 4.320 0.000 0.000 0.218 52 A C 1.847 179.413 177.584 -0.031 0.000 1.163 52 A CA 1.387 53.396 52.037 -0.046 0.000 0.652 52 A CB -0.200 18.769 19.000 -0.052 0.000 0.808 52 A HN 0.749 nan 8.150 nan 0.000 0.449 53 D N -4.560 115.823 120.400 -0.030 0.000 2.497 53 D HA 0.051 4.691 4.640 0.000 0.000 0.256 53 D C 0.112 176.400 176.300 -0.019 0.000 1.273 53 D CA 0.180 54.168 54.000 -0.020 0.000 0.812 53 D CB -0.649 40.141 40.800 -0.016 0.000 1.190 53 D HN 0.144 nan 8.370 nan 0.000 0.524 54 N N 0.401 119.087 118.700 -0.025 0.000 2.828 54 N HA -0.149 4.591 4.740 0.000 0.000 0.248 54 N C -0.221 175.278 175.510 -0.018 0.000 1.044 54 N CA 1.509 54.545 53.050 -0.023 0.000 0.851 54 N CB -2.233 36.244 38.487 -0.017 0.000 1.136 54 N HN 0.685 nan 8.380 nan 0.000 0.572 55 T N -1.810 112.734 114.554 -0.017 0.000 2.868 55 T HA 0.485 4.835 4.350 0.000 0.000 0.292 55 T C 0.284 174.976 174.700 -0.012 0.000 1.028 55 T CA -0.252 61.841 62.100 -0.011 0.000 1.059 55 T CB 2.014 70.878 68.868 -0.007 0.000 0.991 55 T HN 0.143 nan 8.240 nan 0.000 0.531 56 Q N 0.471 120.268 119.800 -0.005 0.000 2.413 56 Q HA 0.720 5.060 4.340 0.000 0.000 0.276 56 Q C -1.082 174.922 176.000 0.007 0.000 1.099 56 Q CA -1.060 54.741 55.803 -0.004 0.000 0.814 56 Q CB 2.714 31.450 28.738 -0.003 0.000 1.379 56 Q HN 0.588 nan 8.270 nan 0.000 0.436 60 Y N 2.815 123.131 120.300 0.027 0.000 2.322 60 Y HA 0.485 5.035 4.550 0.000 0.000 0.324 60 Y C 0.357 176.314 175.900 0.095 0.000 1.027 60 Y CA -0.641 57.489 58.100 0.051 0.000 1.179 60 Y CB 1.205 39.690 38.460 0.042 0.000 1.136 60 Y HN 0.596 nan 8.280 nan 0.000 0.449 61 R N 2.903 123.182 120.500 -0.369 0.000 3.525 61 R HA -0.220 4.120 4.340 0.000 0.000 0.276 61 R C 1.164 177.526 176.300 0.104 0.000 1.116 61 R CA 0.760 56.801 56.100 -0.098 0.000 0.745 61 R CB -1.619 28.717 30.300 0.061 0.000 1.185 61 R HN 0.997 nan 8.270 nan 0.000 0.454 62 G N 0.252 109.079 108.800 0.046 0.000 2.470 62 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 62 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 62 G C 0.798 175.755 174.900 0.095 0.000 1.121 62 G CA 0.905 46.048 45.100 0.073 0.000 0.766 62 G HN 0.352 nan 8.290 nan 0.000 0.553 63 D N 0.113 120.557 120.400 0.074 0.000 2.440 63 D HA 0.127 4.767 4.640 0.000 0.000 0.216 63 D C 0.395 176.734 176.300 0.065 0.000 1.150 63 D CA -0.008 54.031 54.000 0.065 0.000 0.832 63 D CB 0.594 41.411 40.800 0.027 0.000 0.992 63 D HN 0.415 nan 8.370 nan 0.000 0.502 64 E N 0.936 121.199 120.200 0.106 0.000 2.277 64 E HA 0.322 4.672 4.350 0.000 0.000 0.274 64 E C 0.250 176.889 176.600 0.065 0.000 1.022 64 E CA -0.490 55.920 56.400 0.017 0.000 0.853 64 E CB 1.909 31.563 29.700 -0.078 0.000 1.086 64 E HN -0.144 nan 8.360 nan 0.000 0.397 65 R N 1.724 122.168 120.500 -0.092 0.000 2.390 65 R HA 0.371 4.711 4.340 0.000 0.000 0.291 65 R C -0.795 175.362 176.300 -0.238 0.000 1.070 65 R CA -0.025 56.050 56.100 -0.041 0.000 1.014 65 R CB 0.504 30.759 30.300 -0.075 0.000 1.007 65 R HN 0.332 nan 8.270 nan 0.000 0.466 66 F N 2.601 122.525 119.950 -0.043 0.000 2.576 66 F HA 0.366 4.893 4.527 0.000 0.000 0.313 66 F C -1.923 173.725 175.800 -0.252 0.000 1.078 66 F CA -2.779 55.139 58.000 -0.136 0.000 0.921 66 F CB 1.873 40.802 39.000 -0.118 0.000 1.232 66 F HN 0.350 nan 8.300 nan 0.000 0.459 67 P HA 0.167 nan 4.420 nan 0.000 0.271 67 P C 0.221 177.351 177.300 -0.283 0.000 1.226 67 P CA 0.074 63.081 63.100 -0.154 0.000 0.765 67 P CB 0.745 32.378 31.700 -0.112 0.000 0.835 68 M N 1.378 120.823 119.600 -0.258 0.000 2.200 68 M HA -0.095 4.385 4.480 0.000 0.000 0.265 68 M C 1.165 177.382 176.300 -0.138 0.000 1.066 68 M CA 1.002 56.143 55.300 -0.264 0.000 1.127 68 M CB -0.664 31.882 32.600 -0.091 0.000 1.379 68 M HN 0.422 nan 8.290 nan 0.000 0.420 69 C N -0.405 118.843 119.300 -0.087 0.000 0.168 69 C HA -0.272 4.189 4.460 0.000 0.000 0.017 69 C C 2.240 177.235 174.990 0.009 0.000 0.171 69 C CA 0.289 59.287 59.018 -0.033 0.000 0.499 69 C CB -1.815 25.907 27.740 -0.030 0.000 3.212 69 C HN 0.717 nan 8.230 nan 0.000 1.118 70 G N 0.278 109.090 108.800 0.021 0.000 2.501 70 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 70 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 70 G C 1.281 176.232 174.900 0.085 0.000 1.114 70 G CA 2.317 47.445 45.100 0.047 0.000 0.757 70 G HN 1.402 nan 8.290 nan 0.000 0.559 71 T N -0.458 114.163 114.554 0.111 0.000 2.962 71 T HA -0.138 4.212 4.350 0.000 0.000 0.270 71 T C 2.496 177.316 174.700 0.201 0.000 1.088 71 T CA 1.689 63.893 62.100 0.173 0.000 1.127 71 T CB -0.446 68.588 68.868 0.276 0.000 0.883 71 T HN 0.406 nan 8.240 nan 0.000 0.493 72 S N 1.497 117.311 115.700 0.190 0.000 2.474 72 S HA -0.036 4.434 4.470 0.000 0.000 0.235 72 S C 1.879 176.615 174.600 0.227 0.000 0.997 72 S CA 0.545 58.913 58.200 0.279 0.000 0.949 72 S CB -0.496 62.828 63.200 0.208 0.000 0.766 72 S HN 0.618 nan 8.310 nan 0.000 0.517 73 K N 0.864 121.352 120.400 0.146 0.000 2.209 73 K HA 0.015 4.335 4.320 0.000 0.000 0.204 73 K C 1.885 178.541 176.600 0.094 0.000 1.048 73 K CA 1.184 57.532 56.287 0.101 0.000 0.940 73 K CB -0.444 32.097 32.500 0.069 0.000 0.729 73 K HN 0.284 nan 8.250 nan 0.000 0.451 74 V N 1.053 121.040 119.914 0.121 0.000 2.343 74 V HA -0.258 3.862 4.120 0.000 0.000 0.247 74 V C 2.222 178.377 176.094 0.102 0.000 1.051 74 V CA 1.613 63.983 62.300 0.116 0.000 1.036 74 V CB -0.311 31.589 31.823 0.128 0.000 0.654 74 V HN 0.333 nan 8.190 nan 0.000 0.451 75 M N 0.542 120.205 119.600 0.105 0.000 2.132 75 M HA -0.029 4.452 4.480 0.000 0.000 0.263 75 M C 2.047 178.354 176.300 0.012 0.000 1.065 75 M CA 2.059 57.383 55.300 0.041 0.000 1.122 75 M CB -0.636 31.846 32.600 -0.197 0.000 1.365 75 M HN 0.264 nan 8.290 nan 0.000 0.411 76 A N -0.396 122.450 122.820 0.044 0.000 1.873 76 A HA 0.059 4.379 4.320 0.000 0.000 0.215 76 A C 2.346 179.889 177.584 -0.068 0.000 1.186 76 A CA 1.905 53.938 52.037 -0.006 0.000 0.616 76 A CB -1.414 17.610 19.000 0.040 0.000 0.823 76 A HN 0.592 nan 8.150 nan 0.000 0.442 77 A N -0.086 122.719 122.820 -0.025 0.000 1.902 77 A HA 0.143 4.463 4.320 0.000 0.000 0.217 77 A C 2.501 180.080 177.584 -0.009 0.000 1.181 77 A CA 2.147 54.178 52.037 -0.010 0.000 0.623 77 A CB -1.026 17.986 19.000 0.020 0.000 0.818 77 A HN 1.075 nan 8.150 nan 0.000 0.443 78 A N -0.195 122.603 122.820 -0.037 0.000 1.933 78 A HA 0.159 4.479 4.320 0.000 0.000 0.218 78 A C 2.478 179.742 177.584 -0.533 0.000 1.175 78 A CA 2.042 54.023 52.037 -0.095 0.000 0.628 78 A CB -0.941 18.116 19.000 0.094 0.000 0.814 78 A HN 1.061 nan 8.150 nan 0.000 0.444 79 A N -0.661 121.619 122.820 -0.901 0.000 1.933 79 A HA 0.022 4.343 4.320 0.000 0.000 0.218 79 A C 2.190 179.455 177.584 -0.532 0.000 1.175 79 A CA 1.739 52.992 52.037 -1.308 0.000 0.628 79 A CB -0.765 17.715 19.000 -0.867 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.444 80 V N -0.072 119.675 119.914 -0.277 0.000 2.453 80 V HA -0.193 3.928 4.120 0.000 0.000 0.247 80 V C 2.504 178.560 176.094 -0.065 0.000 1.048 80 V CA 1.595 63.824 62.300 -0.120 0.000 1.049 80 V CB -0.655 31.137 31.823 -0.052 0.000 0.672 80 V HN 0.556 nan 8.190 nan 0.000 0.457 81 L N -0.002 121.194 121.223 -0.045 0.000 2.046 81 L HA -0.204 4.137 4.340 0.000 0.000 0.208 81 L C 2.644 179.497 176.870 -0.027 0.000 1.077 81 L CA 1.669 56.513 54.840 0.006 0.000 0.747 81 L CB -0.528 41.557 42.059 0.043 0.000 0.896 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 K N 0.439 120.787 120.400 -0.085 0.000 2.063 82 K HA -0.215 4.105 4.320 0.000 0.000 0.208 82 K C 2.045 178.642 176.600 -0.005 0.000 1.048 82 K CA 1.644 57.924 56.287 -0.012 0.000 0.928 82 K CB -0.252 32.265 32.500 0.028 0.000 0.713 82 K HN 0.292 nan 8.250 nan 0.000 0.442 83 Q N -0.166 119.608 119.800 -0.043 0.000 2.124 83 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 83 Q C 1.922 177.922 176.000 -0.000 0.000 0.977 83 Q CA 1.743 57.538 55.803 -0.015 0.000 0.850 83 Q CB -0.176 28.545 28.738 -0.028 0.000 0.901 83 Q HN 0.557 nan 8.270 nan 0.000 0.429 84 S N 0.106 115.806 115.700 -0.001 0.000 2.507 84 S HA -0.116 4.354 4.470 0.000 0.000 0.235 84 S C 1.419 176.024 174.600 0.009 0.000 0.988 84 S CA 0.713 58.917 58.200 0.008 0.000 0.944 84 S CB -0.036 63.174 63.200 0.017 0.000 0.762 84 S HN 0.317 nan 8.310 nan 0.000 0.526 85 E N 1.176 121.383 120.200 0.012 0.000 2.204 85 E HA -0.081 4.270 4.350 0.000 0.000 0.194 85 E C 1.528 178.138 176.600 0.015 0.000 0.989 85 E CA 1.523 57.932 56.400 0.015 0.000 0.824 85 E CB -0.151 29.564 29.700 0.026 0.000 0.756 85 E HN 0.903 nan 8.360 nan 0.000 0.477 86 T N -2.198 112.366 114.554 0.016 0.000 3.092 86 T HA 0.166 4.517 4.350 0.000 0.000 0.258 86 T C 0.377 175.084 174.700 0.012 0.000 1.031 86 T CA -0.329 61.780 62.100 0.015 0.000 0.925 86 T CB 0.313 69.193 68.868 0.019 0.000 1.036 86 T HN -0.086 nan 8.240 nan 0.000 0.544 87 Q N 0.509 120.316 119.800 0.010 0.000 2.786 87 Q HA 0.418 4.758 4.340 0.000 0.000 0.240 87 Q C 0.654 176.659 176.000 0.008 0.000 0.928 87 Q CA -0.476 55.332 55.803 0.009 0.000 0.721 87 Q CB 1.506 30.249 28.738 0.009 0.000 1.318 87 Q HN 0.310 nan 8.270 nan 0.000 0.474 88 K N 1.056 121.460 120.400 0.006 0.000 2.520 88 K HA -0.141 4.179 4.320 0.000 0.000 0.197 88 K C 1.267 177.871 176.600 0.006 0.000 1.043 88 K CA 1.421 57.711 56.287 0.004 0.000 0.944 88 K CB 0.033 nan 32.500 nan 0.000 0.770 88 K HN 0.322 nan 8.250 nan 0.000 0.480 89 Q N -1.410 118.395 119.800 0.008 0.000 2.189 89 Q HA 0.218 4.558 4.340 0.000 0.000 0.223 89 Q C 1.778 177.786 176.000 0.013 0.000 0.828 89 Q CA 0.019 55.828 55.803 0.009 0.000 0.967 89 Q CB 0.339 29.081 28.738 0.007 0.000 1.139 89 Q HN 0.440 nan 8.270 nan 0.000 0.497 90 L N 0.701 121.933 121.223 0.014 0.000 2.043 90 L HA -0.146 4.195 4.340 0.000 0.000 0.212 90 L C 1.739 178.622 176.870 0.023 0.000 1.075 90 L CA 1.767 56.615 54.840 0.015 0.000 0.752 90 L CB -0.537 41.530 42.059 0.013 0.000 0.891 90 L HN 0.193 nan 8.230 nan 0.000 0.432 91 L N -0.277 120.968 121.223 0.036 0.000 2.353 91 L HA -0.141 4.199 4.340 0.000 0.000 0.220 91 L C 1.320 178.217 176.870 0.045 0.000 1.133 91 L CA 0.556 55.431 54.840 0.060 0.000 0.798 91 L CB -0.626 41.490 42.059 0.094 0.000 0.922 91 L HN 0.398 nan 8.230 nan 0.000 0.445 92 N N -0.505 118.211 118.700 0.027 0.000 2.280 92 N HA -0.011 4.729 4.740 0.000 0.000 0.192 92 N C 0.450 175.964 175.510 0.006 0.000 1.109 92 N CA 0.125 53.185 53.050 0.017 0.000 0.855 92 N CB 0.228 38.724 38.487 0.014 0.000 0.974 92 N HN 0.371 nan 8.380 nan 0.000 0.482 93 Q N 2.612 122.416 119.800 0.006 0.000 2.271 93 Q HA 0.115 4.455 4.340 0.000 0.000 0.273 93 Q C -2.355 173.639 176.000 -0.009 0.000 1.051 93 Q CA -1.406 54.396 55.803 -0.000 0.000 0.901 93 Q CB 0.896 29.635 28.738 0.001 0.000 1.174 93 Q HN 0.077 nan 8.270 nan 0.000 0.385 94 P HA 0.092 nan 4.420 nan 0.000 0.279 94 P C -1.142 176.147 177.300 -0.018 0.000 1.239 94 P CA -0.198 62.890 63.100 -0.020 0.000 0.789 94 P CB 1.201 32.892 31.700 -0.016 0.000 0.933 95 V N 3.310 123.208 119.914 -0.025 0.000 2.487 95 V HA 0.224 4.344 4.120 0.000 0.000 0.298 95 V C 0.482 176.566 176.094 -0.017 0.000 1.028 95 V CA -0.728 61.561 62.300 -0.019 0.000 0.860 95 V CB 1.542 33.351 31.823 -0.023 0.000 0.991 95 V HN 0.500 nan 8.190 nan 0.000 0.427 96 E N 4.445 124.640 120.200 -0.008 0.000 2.384 96 E HA 0.251 4.602 4.350 0.000 0.000 0.266 96 E C -0.862 175.739 176.600 0.002 0.000 1.012 96 E CA -0.192 56.207 56.400 -0.001 0.000 0.901 96 E CB 0.885 30.586 29.700 0.001 0.000 0.967 96 E HN 0.358 nan 8.360 nan 0.000 0.435 97 I N 4.097 124.673 120.570 0.010 0.000 2.354 97 I HA 0.231 4.401 4.170 0.000 0.000 0.286 97 I C 0.114 176.240 176.117 0.015 0.000 1.007 97 I CA -0.734 60.575 61.300 0.016 0.000 1.167 97 I CB 0.734 38.755 38.000 0.035 0.000 1.320 97 I HN 0.246 nan 8.210 nan 0.000 0.458 98 K N 7.335 127.740 120.400 0.009 0.000 2.118 98 K HA 0.448 4.768 4.320 0.000 0.000 0.254 98 K C -1.701 174.901 176.600 0.004 0.000 0.961 98 K CA -1.913 54.378 56.287 0.006 0.000 0.876 98 K CB 1.370 33.873 32.500 0.005 0.000 1.077 98 K HN 0.071 nan 8.250 nan 0.000 0.440 99 P HA -0.194 nan 4.420 nan 0.000 0.216 99 P C 0.867 178.167 177.300 -0.001 0.000 1.150 99 P CA 1.534 64.632 63.100 -0.003 0.000 0.843 99 P CB 0.189 31.886 31.700 -0.004 0.000 0.787 100 A N -0.502 122.319 122.820 0.002 0.000 2.121 100 A HA -0.167 4.153 4.320 0.000 0.000 0.218 100 A C 1.682 179.270 177.584 0.005 0.000 1.154 100 A CA 1.628 53.667 52.037 0.003 0.000 0.679 100 A CB -1.080 17.922 19.000 0.004 0.000 0.795 100 A HN 0.108 nan 8.150 nan 0.000 0.458 101 D N -0.066 120.337 120.400 0.005 0.000 2.277 101 D HA 0.042 4.682 4.640 0.000 0.000 0.208 101 D C 0.631 176.937 176.300 0.009 0.000 0.962 101 D CA 0.271 54.275 54.000 0.008 0.000 0.865 101 D CB -0.290 40.514 40.800 0.007 0.000 0.939 101 D HN 0.412 nan 8.370 nan 0.000 0.510 102 L N 1.692 122.919 121.223 0.006 0.000 2.499 102 L HA 0.053 4.393 4.340 0.000 0.000 0.273 102 L C 1.155 178.033 176.870 0.013 0.000 1.195 102 L CA -0.387 54.457 54.840 0.005 0.000 0.882 102 L CB 0.527 42.584 42.059 -0.004 0.000 1.133 102 L HN -0.109 nan 8.230 nan 0.000 0.483 103 V N 0.730 120.658 119.914 0.023 0.000 6.113 103 V HA 0.339 4.459 4.120 0.000 0.000 0.273 103 V C 1.029 177.152 176.094 0.047 0.000 1.580 103 V CA 0.032 62.352 62.300 0.035 0.000 0.634 103 V CB 0.605 32.453 31.823 0.042 0.000 1.447 103 V HN 0.842 nan 8.190 nan 0.000 0.389 104 N N -1.094 117.651 118.700 0.075 0.000 2.336 104 N HA 0.083 4.823 4.740 0.000 0.000 0.189 104 N C -0.331 175.291 175.510 0.187 0.000 1.113 104 N CA 0.407 53.518 53.050 0.101 0.000 0.858 104 N CB 0.204 38.744 38.487 0.088 0.000 0.970 104 N HN 0.872 nan 8.380 nan 0.000 0.471 105 Y N 0.759 121.067 120.300 0.014 0.000 2.301 105 Y HA 0.301 4.852 4.550 0.000 0.000 0.334 105 Y C -1.465 174.447 175.900 0.020 0.000 1.158 105 Y CA -0.859 57.253 58.100 0.020 0.000 1.266 105 Y CB 0.490 38.966 38.460 0.027 0.000 1.153 105 Y HN -0.014 nan 8.280 nan 0.000 0.453 106 N N 7.043 125.594 118.700 -0.249 0.000 2.646 106 N HA 0.155 4.896 4.740 0.000 0.000 0.303 106 N C -2.565 172.802 175.510 -0.237 0.000 1.921 106 N CA -1.124 51.824 53.050 -0.171 0.000 0.872 106 N CB 1.060 39.502 38.487 -0.074 0.000 1.327 106 N HN 0.452 nan 8.380 nan 0.000 0.492 107 P HA -0.056 nan 4.420 nan 0.000 0.219 107 P C 1.202 178.363 177.300 -0.233 0.000 1.146 107 P CA 0.820 63.736 63.100 -0.306 0.000 0.808 107 P CB 0.645 32.153 31.700 -0.320 0.000 0.779 108 I N -0.452 120.000 120.570 -0.196 0.000 2.947 108 I HA 0.086 4.256 4.170 0.000 0.000 0.263 108 I C 2.535 178.648 176.117 -0.008 0.000 1.130 108 I CA 0.725 61.938 61.300 -0.145 0.000 1.448 108 I CB -1.968 35.933 38.000 -0.165 0.000 1.222 108 I HN -0.126 nan 8.210 nan 0.000 0.453 109 A N 1.746 124.564 122.820 -0.004 0.000 1.978 109 A HA -0.225 4.095 4.320 0.000 0.000 0.220 109 A C 2.154 179.741 177.584 0.005 0.000 1.170 109 A CA 1.904 53.969 52.037 0.048 0.000 0.636 109 A CB -0.858 18.149 19.000 0.011 0.000 0.810 109 A HN 0.668 nan 8.150 nan 0.000 0.448 110 E N 0.336 120.498 120.200 -0.063 0.000 2.209 110 E HA -0.227 4.123 4.350 0.000 0.000 0.196 110 E C 1.504 178.025 176.600 -0.132 0.000 0.993 110 E CA 1.400 57.750 56.400 -0.084 0.000 0.819 110 E CB -0.321 29.322 29.700 -0.096 0.000 0.745 110 E HN 0.629 nan 8.360 nan 0.000 0.477 111 K N -0.158 120.107 120.400 -0.226 0.000 2.432 111 K HA -0.013 4.308 4.320 0.000 0.000 0.196 111 K C 0.914 177.175 176.600 -0.565 0.000 1.038 111 K CA 0.665 56.708 56.287 -0.405 0.000 0.986 111 K CB 0.105 32.286 32.500 -0.531 0.000 0.782 111 K HN 0.364 nan 8.250 nan 0.000 0.485 112 H N -0.202 118.835 119.070 -0.054 0.000 2.674 112 H HA 0.150 4.707 4.556 0.000 0.000 0.274 112 H C -0.043 175.265 175.328 -0.034 0.000 1.121 112 H CA -0.306 55.717 56.048 -0.042 0.000 1.132 112 H CB 0.321 30.056 29.762 -0.045 0.000 1.606 112 H HN -0.161 nan 8.280 nan 0.000 0.558 113 V N 2.873 122.797 119.914 0.017 0.000 2.694 113 V HA -0.123 3.997 4.120 0.000 0.000 0.306 113 V C 0.945 177.045 176.094 0.010 0.000 1.054 113 V CA 0.405 62.711 62.300 0.010 0.000 1.161 113 V CB 0.254 32.069 31.823 -0.013 0.000 0.916 113 V HN 0.648 nan 8.190 nan 0.000 0.490 114 N N 2.274 120.982 118.700 0.013 0.000 2.800 114 N HA -0.153 4.588 4.740 0.000 0.000 0.250 114 N C 0.218 175.740 175.510 0.020 0.000 1.078 114 N CA 1.321 54.378 53.050 0.011 0.000 0.804 114 N CB -1.084 37.405 38.487 0.002 0.000 1.135 114 N HN 0.961 nan 8.380 nan 0.000 0.565 115 G N -1.326 107.496 108.800 0.037 0.000 3.243 115 G HA2 0.765 4.725 3.960 0.000 0.000 0.248 115 G HA3 0.765 4.725 3.960 0.000 0.000 0.248 115 G C -0.501 174.421 174.900 0.036 0.000 1.267 115 G CA 0.430 45.558 45.100 0.047 0.000 0.906 115 G HN 0.350 nan 8.290 nan 0.000 0.592 116 T N -2.681 111.887 114.554 0.023 0.000 2.896 116 T HA 0.759 5.109 4.350 0.000 0.000 0.297 116 T C -0.620 174.022 174.700 -0.097 0.000 1.108 116 T CA -0.679 61.409 62.100 -0.021 0.000 1.004 116 T CB 1.987 70.842 68.868 -0.021 0.000 1.159 116 T HN 0.441 nan 8.240 nan 0.000 0.499 117 M N 2.099 121.629 119.600 -0.116 0.000 2.446 117 M HA 0.453 4.933 4.480 0.000 0.000 0.294 117 M C 0.164 176.401 176.300 -0.105 0.000 1.158 117 M CA -0.837 54.351 55.300 -0.186 0.000 0.899 117 M CB 2.886 35.353 32.600 -0.221 0.000 1.687 117 M HN 1.014 nan 8.290 nan 0.000 0.455 118 T N -0.924 113.575 114.554 -0.092 0.000 2.828 118 T HA 0.392 4.742 4.350 0.000 0.000 0.290 118 T C 1.041 175.717 174.700 -0.039 0.000 1.019 118 T CA -0.724 61.348 62.100 -0.045 0.000 1.031 118 T CB 0.753 69.609 68.868 -0.020 0.000 1.001 118 T HN 0.658 nan 8.240 nan 0.000 0.531 119 L N 1.099 122.314 121.223 -0.015 0.000 2.131 119 L HA -0.031 4.309 4.340 0.000 0.000 0.210 119 L C 3.097 179.968 176.870 0.002 0.000 1.092 119 L CA 1.470 56.303 54.840 -0.012 0.000 0.759 119 L CB -0.922 41.141 42.059 0.006 0.000 0.903 119 L HN 0.964 nan 8.230 nan 0.000 0.435 120 A N -0.173 122.684 122.820 0.062 0.000 1.898 120 A HA -0.212 4.108 4.320 0.000 0.000 0.216 120 A C 2.178 179.772 177.584 0.017 0.000 1.181 120 A CA 1.533 53.668 52.037 0.163 0.000 0.620 120 A CB -0.374 18.768 19.000 0.237 0.000 0.819 120 A HN 0.422 nan 8.150 nan 0.000 0.442 121 E N -0.293 119.893 120.200 -0.023 0.000 2.110 121 E HA -0.148 4.203 4.350 0.000 0.000 0.193 121 E C 1.926 178.442 176.600 -0.140 0.000 0.988 121 E CA 1.143 57.494 56.400 -0.081 0.000 0.804 121 E CB -0.264 29.364 29.700 -0.119 0.000 0.745 121 E HN 0.627 nan 8.360 nan 0.000 0.458 122 L N 0.452 121.595 121.223 -0.134 0.000 2.093 122 L HA -0.149 4.191 4.340 0.000 0.000 0.208 122 L C 2.518 179.263 176.870 -0.209 0.000 1.085 122 L CA 0.729 55.488 54.840 -0.135 0.000 0.755 122 L CB -0.190 41.813 42.059 -0.093 0.000 0.904 122 L HN 0.027 nan 8.230 nan 0.000 0.435 123 S N -0.044 115.461 115.700 -0.323 0.000 2.356 123 S HA -0.166 4.304 4.470 0.000 0.000 0.223 123 S C 2.220 176.314 174.600 -0.844 0.000 1.032 123 S CA 1.236 59.084 58.200 -0.587 0.000 1.005 123 S CB -0.324 62.379 63.200 -0.828 0.000 0.867 123 S HN 0.490 nan 8.310 nan 0.000 0.449 124 A N 1.541 123.804 122.820 -0.929 0.000 1.902 124 A HA 0.088 4.408 4.320 0.000 0.000 0.217 124 A C 2.337 179.784 177.584 -0.229 0.000 1.181 124 A CA 1.755 53.348 52.037 -0.741 0.000 0.623 124 A CB -1.057 17.736 19.000 -0.345 0.000 0.818 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 A N -0.186 122.558 122.820 -0.127 0.000 1.898 125 A HA 0.190 4.511 4.320 0.000 0.000 0.216 125 A C 2.513 180.131 177.584 0.056 0.000 1.181 125 A CA 2.036 54.094 52.037 0.036 0.000 0.620 125 A CB -1.015 17.963 19.000 -0.037 0.000 0.819 125 A HN 1.030 nan 8.150 nan 0.000 0.442 126 A N -0.344 122.447 122.820 -0.047 0.000 1.877 126 A HA -0.014 4.306 4.320 0.000 0.000 0.216 126 A C 2.201 179.781 177.584 -0.007 0.000 1.186 126 A CA 1.538 53.567 52.037 -0.014 0.000 0.620 126 A CB -0.549 18.420 19.000 -0.051 0.000 0.822 126 A HN 0.463 nan 8.150 nan 0.000 0.443 127 L N -1.285 119.885 121.223 -0.088 0.000 2.068 127 L HA -0.158 4.182 4.340 0.000 0.000 0.204 127 L C 2.803 179.658 176.870 -0.025 0.000 1.076 127 L CA 1.377 56.188 54.840 -0.048 0.000 0.753 127 L CB -0.505 41.505 42.059 -0.082 0.000 0.910 127 L HN 0.453 nan 8.230 nan 0.000 0.439 128 Q N -1.543 118.224 119.800 -0.055 0.000 2.354 128 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 128 Q C 0.990 176.760 176.000 -0.383 0.000 0.933 128 Q CA 0.953 56.652 55.803 -0.172 0.000 0.901 128 Q CB 0.370 29.000 28.738 -0.180 0.000 1.007 128 Q HN 0.511 nan 8.270 nan 0.000 0.495 129 Y N -1.073 119.248 120.300 0.035 0.000 2.527 129 Y HA 0.198 4.749 4.550 0.000 0.000 0.247 129 Y C 0.501 176.505 175.900 0.174 0.000 1.138 129 Y CA -0.213 57.938 58.100 0.085 0.000 1.228 129 Y CB 1.090 39.574 38.460 0.041 0.000 1.252 129 Y HN -0.137 nan 8.280 nan 0.000 0.531 130 S N 0.715 116.546 115.700 0.220 0.000 3.561 130 S HA -0.221 4.249 4.470 0.000 0.000 0.318 130 S C -0.160 174.628 174.600 0.312 0.000 1.181 130 S CA 0.870 59.196 58.200 0.210 0.000 0.916 130 S CB -1.384 61.911 63.200 0.159 0.000 0.966 130 S HN 0.610 nan 8.310 nan 0.000 0.550 131 D N 1.204 121.750 120.400 0.244 0.000 2.382 131 D HA 0.114 4.754 4.640 0.000 0.000 0.259 131 D C 1.056 177.441 176.300 0.142 0.000 1.224 131 D CA -0.039 54.067 54.000 0.177 0.000 0.894 131 D CB 0.342 41.181 40.800 0.066 0.000 1.127 131 D HN 0.186 nan 8.370 nan 0.000 0.487 132 N N 2.154 120.959 118.700 0.175 0.000 2.270 132 N HA -0.099 4.641 4.740 0.000 0.000 0.181 132 N C 1.534 177.085 175.510 0.068 0.000 1.016 132 N CA 0.813 53.934 53.050 0.118 0.000 0.870 132 N CB -0.055 38.514 38.487 0.135 0.000 0.979 132 N HN 0.415 nan 8.380 nan 0.000 0.431 133 T N 0.753 115.338 114.554 0.051 0.000 2.777 133 T HA -0.021 4.329 4.350 0.000 0.000 0.266 133 T C 1.948 176.657 174.700 0.015 0.000 1.040 133 T CA 1.256 63.372 62.100 0.027 0.000 1.141 133 T CB -0.275 68.602 68.868 0.014 0.000 0.868 133 T HN 0.306 nan 8.240 nan 0.000 0.444 134 A N 1.564 124.390 122.820 0.011 0.000 1.902 134 A HA -0.111 4.209 4.320 0.000 0.000 0.217 134 A C 2.247 179.826 177.584 -0.009 0.000 1.181 134 A CA 2.008 54.038 52.037 -0.011 0.000 0.623 134 A CB -0.704 18.282 19.000 -0.024 0.000 0.818 134 A HN 0.446 nan 8.150 nan 0.000 0.443 135 M N 0.569 120.176 119.600 0.012 0.000 2.108 135 M HA -0.148 4.332 4.480 0.000 0.000 0.261 135 M C 1.381 177.693 176.300 0.019 0.000 1.066 135 M CA 2.032 57.343 55.300 0.018 0.000 1.107 135 M CB -0.837 31.787 32.600 0.040 0.000 1.356 135 M HN 0.374 nan 8.290 nan 0.000 0.406 136 N N 0.271 118.984 118.700 0.022 0.000 2.205 136 N HA -0.134 4.606 4.740 0.000 0.000 0.186 136 N C 1.469 176.985 175.510 0.011 0.000 1.015 136 N CA 1.116 54.178 53.050 0.020 0.000 0.862 136 N CB -0.286 38.214 38.487 0.021 0.000 0.986 136 N HN 0.363 nan 8.380 nan 0.000 0.429 137 K N 0.801 121.202 120.400 0.002 0.000 2.148 137 K HA 0.053 4.373 4.320 0.000 0.000 0.204 137 K C 2.112 178.706 176.600 -0.010 0.000 1.050 137 K CA 0.362 56.646 56.287 -0.006 0.000 0.942 137 K CB -0.469 32.022 32.500 -0.015 0.000 0.724 137 K HN 0.277 nan 8.250 nan 0.000 0.446 138 L N 0.392 121.607 121.223 -0.014 0.000 2.027 138 L HA -0.116 4.224 4.340 0.000 0.000 0.206 138 L C 2.429 179.297 176.870 -0.004 0.000 1.074 138 L CA 1.070 55.899 54.840 -0.018 0.000 0.745 138 L CB -0.541 41.502 42.059 -0.026 0.000 0.898 138 L HN 0.032 nan 8.230 nan 0.000 0.433 139 I N 0.242 120.820 120.570 0.013 0.000 2.208 139 I HA -0.302 3.868 4.170 0.000 0.000 0.245 139 I C 2.845 178.975 176.117 0.022 0.000 1.097 139 I CA 1.274 62.590 61.300 0.028 0.000 1.363 139 I CB -0.489 37.534 38.000 0.040 0.000 1.051 139 I HN 0.212 nan 8.210 nan 0.000 0.413 140 A N 0.297 123.126 122.820 0.015 0.000 1.902 140 A HA -0.293 4.027 4.320 0.000 0.000 0.217 140 A C 2.246 179.835 177.584 0.009 0.000 1.181 140 A CA 1.993 54.037 52.037 0.013 0.000 0.623 140 A CB -0.657 18.348 19.000 0.009 0.000 0.818 140 A HN 0.462 nan 8.150 nan 0.000 0.443 141 Q N 0.130 119.931 119.800 0.002 0.000 2.226 141 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 141 Q C 1.410 177.410 176.000 -0.000 0.000 0.975 141 Q CA 1.649 57.451 55.803 -0.002 0.000 0.866 141 Q CB -0.560 28.172 28.738 -0.011 0.000 0.915 141 Q HN 0.641 nan 8.270 nan 0.000 0.440 142 L N -1.304 119.920 121.223 0.003 0.000 2.592 142 L HA 0.338 4.678 4.340 0.000 0.000 0.227 142 L C 1.102 177.988 176.870 0.027 0.000 1.127 142 L CA 0.304 55.150 54.840 0.010 0.000 0.884 142 L CB -0.051 42.014 42.059 0.009 0.000 1.065 142 L HN 0.449 nan 8.230 nan 0.000 0.457 143 G N -0.132 108.682 108.800 0.024 0.000 2.132 143 G HA2 -0.007 3.953 3.960 0.000 0.000 0.234 143 G HA3 -0.007 3.953 3.960 0.000 0.000 0.234 143 G C 0.518 175.438 174.900 0.033 0.000 0.989 143 G CA -0.032 45.085 45.100 0.028 0.000 0.676 143 G HN 0.864 nan 8.290 nan 0.000 0.522 144 G N -1.825 106.997 108.800 0.036 0.000 2.479 144 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 144 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 144 G C -1.147 173.789 174.900 0.059 0.000 1.295 144 G CA 0.140 45.264 45.100 0.041 0.000 0.922 144 G HN 0.453 nan 8.290 nan 0.000 0.582 145 P HA -0.056 nan 4.420 nan 0.000 0.216 145 P C 2.064 179.430 177.300 0.109 0.000 1.150 145 P CA 2.352 65.502 63.100 0.083 0.000 0.843 145 P CB -0.107 31.627 31.700 0.056 0.000 0.787 146 G N -0.584 108.267 108.800 0.085 0.000 2.448 146 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 146 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 146 G C 1.735 176.701 174.900 0.109 0.000 1.127 146 G CA 0.841 45.997 45.100 0.092 0.000 0.766 146 G HN 0.375 nan 8.290 nan 0.000 0.552 147 G N 0.366 109.225 108.800 0.098 0.000 2.422 147 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 147 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 147 G C 1.703 176.685 174.900 0.137 0.000 1.140 147 G CA 1.130 46.289 45.100 0.099 0.000 0.775 147 G HN 0.322 nan 8.290 nan 0.000 0.545 148 V N 0.964 120.973 119.914 0.160 0.000 2.379 148 V HA -0.136 3.985 4.120 0.000 0.000 0.245 148 V C 3.087 179.341 176.094 0.267 0.000 1.044 148 V CA 2.198 64.623 62.300 0.207 0.000 1.036 148 V CB -0.954 31.018 31.823 0.249 0.000 0.664 148 V HN 0.344 nan 8.190 nan 0.000 0.453 149 T N 0.781 115.530 114.554 0.324 0.000 2.788 149 T HA -0.161 4.189 4.350 0.000 0.000 0.268 149 T C 2.091 176.900 174.700 0.182 0.000 1.044 149 T CA 1.639 63.943 62.100 0.340 0.000 1.139 149 T CB -0.426 68.603 68.868 0.270 0.000 0.867 149 T HN 0.563 nan 8.240 nan 0.000 0.454 150 A N 1.072 123.983 122.820 0.152 0.000 1.933 150 A HA -0.024 4.296 4.320 0.000 0.000 0.218 150 A C 1.999 179.645 177.584 0.102 0.000 1.175 150 A CA 1.310 53.412 52.037 0.108 0.000 0.628 150 A CB -0.915 18.147 19.000 0.103 0.000 0.814 150 A HN 0.502 nan 8.150 nan 0.000 0.444 151 F N 1.133 121.080 119.950 -0.004 0.000 2.134 151 F HA -0.028 4.499 4.527 0.000 0.000 0.299 151 F C 2.453 178.209 175.800 -0.073 0.000 1.097 151 F CA 1.063 59.042 58.000 -0.035 0.000 1.264 151 F CB -0.561 38.412 39.000 -0.046 0.000 1.001 151 F HN 0.242 nan 8.300 nan 0.000 0.479 152 A N 1.167 123.839 122.820 -0.246 0.000 1.908 152 A HA -0.202 4.118 4.320 0.000 0.000 0.218 152 A C 2.338 179.767 177.584 -0.259 0.000 1.181 152 A CA 1.673 53.481 52.037 -0.382 0.000 0.627 152 A CB -0.663 18.123 19.000 -0.357 0.000 0.818 152 A HN 0.358 nan 8.150 nan 0.000 0.445 153 R N -0.417 120.013 120.500 -0.117 0.000 2.081 153 R HA -0.073 4.267 4.340 0.000 0.000 0.235 153 R C 2.381 178.608 176.300 -0.121 0.000 1.131 153 R CA 1.409 57.465 56.100 -0.073 0.000 0.960 153 R CB -1.293 29.001 30.300 -0.009 0.000 0.856 153 R HN 0.540 nan 8.270 nan 0.000 0.436 154 A N 1.693 124.415 122.820 -0.164 0.000 2.019 154 A HA -0.107 4.213 4.320 0.000 0.000 0.219 154 A C 1.995 179.450 177.584 -0.215 0.000 1.164 154 A CA 1.373 53.317 52.037 -0.155 0.000 0.644 154 A CB -0.538 18.397 19.000 -0.108 0.000 0.805 154 A HN 0.473 nan 8.150 nan 0.000 0.449 155 I N -5.342 115.015 120.570 -0.356 0.000 3.891 155 I HA 0.544 4.714 4.170 0.000 0.000 0.331 155 I C 0.990 176.996 176.117 -0.184 0.000 1.406 155 I CA 0.476 61.596 61.300 -0.301 0.000 1.139 155 I CB -0.031 37.693 38.000 -0.461 0.000 1.056 155 I HN 0.292 nan 8.210 nan 0.000 0.399 156 G N 1.350 110.065 108.800 -0.142 0.000 2.157 156 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 156 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 156 G C -0.226 174.638 174.900 -0.061 0.000 0.982 156 G CA 0.206 45.257 45.100 -0.081 0.000 0.650 156 G HN 0.562 nan 8.290 nan 0.000 0.527 157 D N 0.746 121.097 120.400 -0.081 0.000 2.396 157 D HA 0.404 5.044 4.640 0.000 0.000 0.225 157 D C 0.999 177.311 176.300 0.020 0.000 1.121 157 D CA -0.377 53.608 54.000 -0.025 0.000 0.853 157 D CB 0.619 41.391 40.800 -0.047 0.000 1.043 157 D HN 0.225 nan 8.370 nan 0.000 0.500 158 E N 1.972 122.194 120.200 0.036 0.000 2.463 158 E HA 0.047 4.398 4.350 0.000 0.000 0.193 158 E C 0.694 177.338 176.600 0.074 0.000 1.041 158 E CA 0.234 56.662 56.400 0.047 0.000 0.879 158 E CB 0.836 30.552 29.700 0.027 0.000 0.997 158 E HN 0.459 nan 8.360 nan 0.000 0.478 159 T N 0.024 114.643 114.554 0.109 0.000 3.071 159 T HA 0.063 4.413 4.350 0.000 0.000 0.239 159 T C 0.533 175.328 174.700 0.159 0.000 0.997 159 T CA -0.416 61.753 62.100 0.115 0.000 1.134 159 T CB -0.056 68.879 68.868 0.112 0.000 0.928 159 T HN 0.115 nan 8.240 nan 0.000 0.453 160 F N 5.155 125.132 119.950 0.045 0.000 2.629 160 F HA 0.168 4.695 4.527 0.000 0.000 0.377 160 F C 0.569 176.396 175.800 0.045 0.000 1.101 160 F CA -0.326 57.708 58.000 0.056 0.000 1.301 160 F CB 0.401 39.438 39.000 0.062 0.000 1.062 160 F HN 0.071 nan 8.300 nan 0.000 0.583 161 R N 6.087 126.293 120.500 -0.489 0.000 2.522 161 R HA 0.637 4.977 4.340 0.000 0.000 0.283 161 R C -2.430 173.541 176.300 -0.547 0.000 1.074 161 R CA -1.180 54.736 56.100 -0.308 0.000 0.925 161 R CB 1.258 31.491 30.300 -0.111 0.000 1.205 161 R HN 0.653 nan 8.270 nan 0.000 0.436 162 L N 2.808 123.871 121.223 -0.267 0.000 2.305 162 L HA 0.416 4.756 4.340 0.000 0.000 0.284 162 L C -0.267 176.588 176.870 -0.025 0.000 1.013 162 L CA 0.137 54.895 54.840 -0.136 0.000 0.819 162 L CB 1.636 43.745 42.059 0.083 0.000 1.227 162 L HN 0.819 nan 8.230 nan 0.000 0.417 163 D N 3.403 123.777 120.400 -0.044 0.000 2.469 163 D HA 0.178 4.819 4.640 0.000 0.000 0.240 163 D C 0.258 176.555 176.300 -0.005 0.000 1.087 163 D CA 0.223 54.211 54.000 -0.019 0.000 0.876 163 D CB 1.055 41.833 40.800 -0.037 0.000 1.160 163 D HN 0.431 nan 8.370 nan 0.000 0.497 164 R N 0.466 120.961 120.500 -0.007 0.000 2.912 164 R HA 0.418 4.758 4.340 0.000 0.000 0.262 164 R C 0.123 176.432 176.300 0.014 0.000 1.057 164 R CA -0.529 55.573 56.100 0.003 0.000 0.981 164 R CB 1.842 32.139 30.300 -0.005 0.000 1.201 164 R HN -0.064 nan 8.270 nan 0.000 0.484 165 T N -1.792 112.773 114.554 0.018 0.000 2.852 165 T HA 0.294 4.644 4.350 0.000 0.000 0.281 165 T C 0.115 174.829 174.700 0.024 0.000 0.993 165 T CA -0.934 61.181 62.100 0.025 0.000 0.933 165 T CB 0.686 69.568 68.868 0.024 0.000 1.187 165 T HN 0.246 nan 8.240 nan 0.000 0.559 166 E N 2.061 122.279 120.200 0.030 0.000 2.331 166 E HA 0.228 4.578 4.350 0.000 0.000 0.272 166 E C -1.638 174.980 176.600 0.031 0.000 1.036 166 E CA -2.090 54.330 56.400 0.033 0.000 0.864 166 E CB 1.243 30.969 29.700 0.044 0.000 1.035 166 E HN 0.512 nan 8.360 nan 0.000 0.408 167 P HA 0.016 nan 4.420 nan 0.000 0.267 167 P C 0.983 178.294 177.300 0.019 0.000 1.289 167 P CA 0.395 63.513 63.100 0.030 0.000 0.866 167 P CB 0.165 31.887 31.700 0.036 0.000 1.309 168 T N -0.942 113.621 114.554 0.016 0.000 2.977 168 T HA -0.143 4.207 4.350 0.000 0.000 0.271 168 T C 1.692 176.393 174.700 0.002 0.000 1.105 168 T CA 0.951 63.057 62.100 0.010 0.000 1.116 168 T CB -1.308 67.565 68.868 0.009 0.000 0.878 168 T HN 0.084 nan 8.240 nan 0.000 0.509 169 L N -0.115 121.109 121.223 0.001 0.000 2.450 169 L HA 0.237 4.577 4.340 0.000 0.000 0.224 169 L C 1.415 178.274 176.870 -0.018 0.000 1.149 169 L CA 1.203 56.035 54.840 -0.013 0.000 0.816 169 L CB -1.015 41.039 42.059 -0.009 0.000 0.932 169 L HN 0.129 nan 8.230 nan 0.000 0.449 170 N N -0.047 118.650 118.700 -0.004 0.000 2.268 170 N HA 0.001 4.742 4.740 0.000 0.000 0.204 170 N C 1.385 176.903 175.510 0.014 0.000 1.124 170 N CA 0.895 53.943 53.050 -0.004 0.000 0.838 170 N CB 0.104 38.590 38.487 -0.002 0.000 0.994 170 N HN 0.647 nan 8.380 nan 0.000 0.489 171 T N -1.088 113.477 114.554 0.018 0.000 2.803 171 T HA -0.079 4.271 4.350 0.000 0.000 0.269 171 T C 1.317 176.076 174.700 0.097 0.000 1.052 171 T CA 1.021 63.154 62.100 0.054 0.000 1.136 171 T CB -0.253 68.640 68.868 0.042 0.000 0.864 171 T HN 0.241 nan 8.240 nan 0.000 0.467 172 A N 0.711 123.544 122.820 0.021 0.000 2.822 172 A HA -0.127 4.193 4.320 0.000 0.000 0.287 172 A C 0.334 177.825 177.584 -0.154 0.000 1.479 172 A CA 0.642 52.668 52.037 -0.019 0.000 0.779 172 A CB -2.743 16.287 19.000 0.051 0.000 1.022 172 A HN 0.745 nan 8.150 nan 0.000 0.532 173 I N 0.622 121.070 120.570 -0.205 0.000 2.533 173 I HA 0.210 4.380 4.170 0.000 0.000 0.284 173 I C -1.700 174.131 176.117 -0.477 0.000 1.109 173 I CA -1.831 59.196 61.300 -0.455 0.000 1.412 173 I CB 0.575 38.459 38.000 -0.193 0.000 1.396 173 I HN 0.124 nan 8.210 nan 0.000 0.543 174 P HA 0.037 nan 4.420 nan 0.000 0.264 174 P C 0.830 177.967 177.300 -0.272 0.000 1.193 174 P CA 0.652 63.503 63.100 -0.415 0.000 0.763 174 P CB 0.626 32.088 31.700 -0.397 0.000 0.810 175 G N 2.098 110.764 108.800 -0.224 0.000 2.253 175 G HA2 -0.232 3.728 3.960 0.000 0.000 0.251 175 G HA3 -0.232 3.728 3.960 0.000 0.000 0.251 175 G C 0.213 175.028 174.900 -0.142 0.000 0.998 175 G CA 0.015 45.015 45.100 -0.166 0.000 0.621 175 G HN 0.634 nan 8.290 nan 0.000 0.524 176 D N 1.737 122.045 120.400 -0.153 0.000 2.371 176 D HA 0.403 5.043 4.640 0.000 0.000 0.256 176 D C -0.190 176.042 176.300 -0.115 0.000 1.193 176 D CA -1.412 52.516 54.000 -0.120 0.000 0.881 176 D CB 1.454 42.183 40.800 -0.118 0.000 1.143 176 D HN 0.218 nan 8.370 nan 0.000 0.473 177 P HA 0.008 nan 4.420 nan 0.000 0.236 177 P C 0.084 177.328 177.300 -0.092 0.000 1.177 177 P CA 0.094 63.141 63.100 -0.089 0.000 0.773 177 P CB 0.416 32.074 31.700 -0.069 0.000 0.878 178 R N 1.840 122.288 120.500 -0.087 0.000 2.570 178 R HA 0.032 4.372 4.340 0.000 0.000 0.277 178 R C 0.177 176.407 176.300 -0.117 0.000 1.039 178 R CA 0.185 56.232 56.100 -0.089 0.000 1.065 178 R CB -0.401 29.858 30.300 -0.067 0.000 0.964 178 R HN 0.120 nan 8.270 nan 0.000 0.428 179 D N 0.607 120.915 120.400 -0.153 0.000 2.699 179 D HA -0.150 4.490 4.640 0.000 0.000 0.239 179 D C -0.292 175.881 176.300 -0.212 0.000 1.136 179 D CA 1.678 55.557 54.000 -0.201 0.000 0.668 179 D CB -1.036 39.686 40.800 -0.130 0.000 1.060 179 D HN 0.742 nan 8.370 nan 0.000 0.429 180 T N -3.727 110.696 114.554 -0.219 0.000 2.916 180 T HA 0.768 5.118 4.350 0.000 0.000 0.292 180 T C -0.008 174.613 174.700 -0.131 0.000 1.064 180 T CA -0.494 61.514 62.100 -0.153 0.000 1.011 180 T CB 3.575 72.384 68.868 -0.100 0.000 1.152 180 T HN 0.058 nan 8.240 nan 0.000 0.510 181 T N 0.012 114.574 114.554 0.012 0.000 2.671 181 T HA 0.711 5.061 4.350 0.000 0.000 0.300 181 T C -0.955 173.894 174.700 0.249 0.000 1.238 181 T CA -0.210 61.968 62.100 0.130 0.000 1.020 181 T CB 1.375 70.377 68.868 0.223 0.000 1.503 181 T HN 1.234 nan 8.240 nan 0.000 0.497 182 T N 0.288 114.991 114.554 0.250 0.000 2.945 182 T HA 0.582 4.933 4.350 0.000 0.000 0.286 182 T C -2.112 172.737 174.700 0.250 0.000 1.025 182 T CA -1.732 60.540 62.100 0.286 0.000 1.039 182 T CB 1.289 70.265 68.868 0.179 0.000 1.068 182 T HN 0.276 nan 8.240 nan 0.000 0.497 183 P HA -0.073 nan 4.420 nan 0.000 0.215 183 P C 1.706 179.000 177.300 -0.010 0.000 1.153 183 P CA 0.810 63.891 63.100 -0.032 0.000 0.853 183 P CB 0.068 31.717 31.700 -0.084 0.000 0.788 184 R N -0.079 120.443 120.500 0.038 0.000 2.083 184 R HA -0.162 4.179 4.340 0.000 0.000 0.237 184 R C 2.078 178.397 176.300 0.032 0.000 1.137 184 R CA 1.981 58.097 56.100 0.026 0.000 0.951 184 R CB -0.938 29.383 30.300 0.035 0.000 0.851 184 R HN 0.078 nan 8.270 nan 0.000 0.434 185 A N 0.628 123.488 122.820 0.066 0.000 1.902 185 A HA -0.203 4.117 4.320 0.000 0.000 0.217 185 A C 2.074 179.706 177.584 0.079 0.000 1.181 185 A CA 1.584 53.668 52.037 0.077 0.000 0.623 185 A CB -0.459 18.610 19.000 0.116 0.000 0.818 185 A HN 0.410 nan 8.150 nan 0.000 0.443 186 M N 0.042 119.701 119.600 0.097 0.000 2.175 186 M HA 0.052 4.532 4.480 0.000 0.000 0.264 186 M C 2.110 178.419 176.300 0.016 0.000 1.063 186 M CA 1.462 56.818 55.300 0.092 0.000 1.119 186 M CB -0.603 32.072 32.600 0.124 0.000 1.377 186 M HN 0.378 nan 8.290 nan 0.000 0.415 187 A N -0.527 122.279 122.820 -0.024 0.000 1.898 187 A HA -0.166 4.154 4.320 0.000 0.000 0.216 187 A C 2.070 179.637 177.584 -0.028 0.000 1.181 187 A CA 1.443 53.453 52.037 -0.045 0.000 0.620 187 A CB -0.671 18.293 19.000 -0.060 0.000 0.819 187 A HN 0.567 nan 8.150 nan 0.000 0.442 188 Q N -0.465 119.327 119.800 -0.013 0.000 2.050 188 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 188 Q C 2.231 178.223 176.000 -0.013 0.000 0.980 188 Q CA 2.119 57.915 55.803 -0.012 0.000 0.840 188 Q CB -1.037 27.699 28.738 -0.004 0.000 0.898 188 Q HN 0.653 nan 8.270 nan 0.000 0.424 189 T N 1.952 116.503 114.554 -0.005 0.000 2.777 189 T HA -0.122 4.228 4.350 0.000 0.000 0.266 189 T C 1.890 176.588 174.700 -0.003 0.000 1.040 189 T CA 0.907 62.999 62.100 -0.015 0.000 1.141 189 T CB -0.309 68.550 68.868 -0.015 0.000 0.868 189 T HN 0.088 nan 8.240 nan 0.000 0.444 190 L N 1.396 122.622 121.223 0.004 0.000 2.083 190 L HA 0.009 4.349 4.340 0.000 0.000 0.209 190 L C 2.486 179.348 176.870 -0.015 0.000 1.083 190 L CA 1.673 56.516 54.840 0.005 0.000 0.752 190 L CB -0.518 41.538 42.059 -0.004 0.000 0.899 190 L HN 0.074 nan 8.230 nan 0.000 0.433 191 R N -1.183 119.299 120.500 -0.031 0.000 2.073 191 R HA -0.155 4.185 4.340 0.000 0.000 0.234 191 R C 2.176 178.464 176.300 -0.021 0.000 1.134 191 R CA 1.463 57.538 56.100 -0.042 0.000 0.952 191 R CB -0.157 30.115 30.300 -0.046 0.000 0.850 191 R HN 0.476 nan 8.270 nan 0.000 0.433 192 Q N 0.509 120.302 119.800 -0.011 0.000 2.096 192 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 192 Q C 2.282 178.287 176.000 0.008 0.000 0.982 192 Q CA 1.310 57.112 55.803 -0.000 0.000 0.850 192 Q CB -0.176 28.555 28.738 -0.013 0.000 0.901 192 Q HN 0.426 nan 8.270 nan 0.000 0.422 193 L N 0.128 121.363 121.223 0.019 0.000 2.072 193 L HA -0.132 4.208 4.340 0.000 0.000 0.205 193 L C 2.511 179.402 176.870 0.035 0.000 1.079 193 L CA 1.759 56.628 54.840 0.048 0.000 0.752 193 L CB -0.579 41.529 42.059 0.081 0.000 0.906 193 L HN 0.323 nan 8.230 nan 0.000 0.436 194 T N -3.858 110.712 114.554 0.027 0.000 3.040 194 T HA 0.135 4.485 4.350 0.000 0.000 0.252 194 T C 1.543 176.263 174.700 0.033 0.000 1.064 194 T CA 0.225 62.352 62.100 0.045 0.000 1.110 194 T CB 0.137 69.037 68.868 0.054 0.000 0.921 194 T HN 0.183 nan 8.240 nan 0.000 0.480 195 L N -0.050 121.169 121.223 -0.008 0.000 2.749 195 L HA 0.502 4.842 4.340 0.000 0.000 0.242 195 L C 1.642 178.488 176.870 -0.041 0.000 1.103 195 L CA -0.137 54.695 54.840 -0.014 0.000 0.906 195 L CB 0.216 42.252 42.059 -0.037 0.000 1.228 195 L HN 0.391 nan 8.230 nan 0.000 0.517 196 G N -1.518 107.258 108.800 -0.040 0.000 2.736 196 G HA2 0.216 4.176 3.960 0.000 0.000 0.229 196 G HA3 0.216 4.176 3.960 0.000 0.000 0.229 196 G C -0.590 174.227 174.900 -0.139 0.000 1.380 196 G CA -0.265 44.834 45.100 -0.001 0.000 1.040 196 G HN 0.190 nan 8.290 nan 0.000 0.568 197 H N -0.602 118.473 119.070 0.009 0.000 2.469 197 H HA 0.448 5.004 4.556 0.000 0.000 0.286 197 H C 1.767 177.105 175.328 0.016 0.000 1.106 197 H CA 0.239 56.295 56.048 0.013 0.000 1.055 197 H CB 0.827 30.593 29.762 0.007 0.000 1.618 197 H HN 0.423 nan 8.280 nan 0.000 0.559 198 A N 0.200 123.066 122.820 0.076 0.000 1.969 198 A HA 0.042 4.363 4.320 0.000 0.000 0.218 198 A C 0.742 178.385 177.584 0.098 0.000 1.169 198 A CA 0.878 52.951 52.037 0.060 0.000 0.635 198 A CB 0.014 19.030 19.000 0.026 0.000 0.810 198 A HN 0.291 nan 8.150 nan 0.000 0.445 199 L N -2.011 119.259 121.223 0.078 0.000 2.303 199 L HA 0.592 4.932 4.340 0.000 0.000 0.266 199 L C 0.954 177.847 176.870 0.038 0.000 1.011 199 L CA -0.956 53.929 54.840 0.075 0.000 0.818 199 L CB 1.423 43.519 42.059 0.063 0.000 1.326 199 L HN 0.238 nan 8.230 nan 0.000 0.435 200 G N -0.520 108.301 108.800 0.035 0.000 2.636 200 G HA2 0.044 4.004 3.960 0.000 0.000 0.246 200 G HA3 0.044 4.004 3.960 0.000 0.000 0.246 200 G C 0.519 175.411 174.900 -0.015 0.000 1.216 200 G CA -0.181 44.932 45.100 0.022 0.000 0.854 200 G HN 0.852 nan 8.290 nan 0.000 0.572 201 E N -0.263 119.928 120.200 -0.016 0.000 2.049 201 E HA -0.177 4.173 4.350 0.000 0.000 0.198 201 E C 2.545 179.113 176.600 -0.055 0.000 1.007 201 E CA 1.903 58.277 56.400 -0.043 0.000 0.809 201 E CB -0.070 29.618 29.700 -0.021 0.000 0.749 201 E HN 0.530 nan 8.360 nan 0.000 0.450 202 T N 0.689 115.213 114.554 -0.049 0.000 2.788 202 T HA -0.160 4.190 4.350 0.000 0.000 0.268 202 T C 1.769 176.409 174.700 -0.100 0.000 1.044 202 T CA 1.380 63.438 62.100 -0.071 0.000 1.139 202 T CB -0.126 68.706 68.868 -0.059 0.000 0.867 202 T HN 0.130 nan 8.240 nan 0.000 0.454 203 Q N 0.616 120.372 119.800 -0.075 0.000 2.083 203 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 203 Q C 2.329 178.278 176.000 -0.085 0.000 0.969 203 Q CA 1.051 56.804 55.803 -0.083 0.000 0.838 203 Q CB -0.244 28.476 28.738 -0.030 0.000 0.900 203 Q HN 0.389 nan 8.270 nan 0.000 0.436 204 R N 0.085 120.550 120.500 -0.060 0.000 2.081 204 R HA -0.118 4.222 4.340 0.000 0.000 0.235 204 R C 1.995 178.257 176.300 -0.064 0.000 1.131 204 R CA 1.374 57.447 56.100 -0.046 0.000 0.960 204 R CB -0.301 29.963 30.300 -0.060 0.000 0.856 204 R HN 0.291 nan 8.270 nan 0.000 0.436 205 A N 0.477 123.240 122.820 -0.095 0.000 1.933 205 A HA -0.231 4.089 4.320 0.000 0.000 0.218 205 A C 2.056 179.523 177.584 -0.195 0.000 1.175 205 A CA 1.570 53.537 52.037 -0.118 0.000 0.628 205 A CB -0.545 18.385 19.000 -0.117 0.000 0.814 205 A HN 0.439 nan 8.150 nan 0.000 0.444 206 Q N -0.518 119.109 119.800 -0.288 0.000 2.050 206 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 206 Q C 1.868 177.509 176.000 -0.598 0.000 0.980 206 Q CA 1.810 57.268 55.803 -0.575 0.000 0.840 206 Q CB -0.552 27.765 28.738 -0.701 0.000 0.898 206 Q HN 0.512 nan 8.270 nan 0.000 0.424 207 L N -0.584 120.486 121.223 -0.255 0.000 2.017 207 L HA -0.111 4.229 4.340 0.000 0.000 0.208 207 L C 2.119 179.049 176.870 0.100 0.000 1.073 207 L CA 1.589 56.454 54.840 0.043 0.000 0.745 207 L CB -0.779 41.343 42.059 0.104 0.000 0.894 207 L HN 0.159 nan 8.230 nan 0.000 0.432 208 V N -0.696 119.246 119.914 0.047 0.000 2.343 208 V HA -0.306 3.814 4.120 0.000 0.000 0.247 208 V C 2.491 178.621 176.094 0.061 0.000 1.051 208 V CA 2.222 64.590 62.300 0.114 0.000 1.036 208 V CB -1.005 30.886 31.823 0.113 0.000 0.654 208 V HN 0.556 nan 8.190 nan 0.000 0.451 209 T N -1.255 113.266 114.554 -0.055 0.000 2.720 209 T HA -0.219 4.131 4.350 0.000 0.000 0.268 209 T C 1.580 176.330 174.700 0.083 0.000 1.037 209 T CA 1.699 63.760 62.100 -0.064 0.000 1.144 209 T CB -0.318 68.438 68.868 -0.187 0.000 0.864 209 T HN 0.506 nan 8.240 nan 0.000 0.444 210 W N 1.338 122.655 121.300 0.028 0.000 2.355 210 W HA 0.082 4.742 4.660 -0.000 0.000 0.309 210 W C 2.149 178.691 176.519 0.037 0.000 1.206 210 W CA 0.265 57.630 57.345 0.033 0.000 1.284 210 W CB -1.368 28.114 29.460 0.038 0.000 1.145 210 W HN 0.284 nan 8.180 nan 0.000 0.502 211 L N 0.213 121.612 121.223 0.294 0.000 2.046 211 L HA -0.227 4.114 4.340 0.000 0.000 0.208 211 L C 2.390 179.358 176.870 0.164 0.000 1.077 211 L CA 1.465 56.428 54.840 0.204 0.000 0.747 211 L CB -0.853 41.328 42.059 0.204 0.000 0.896 211 L HN -0.091 nan 8.230 nan 0.000 0.432 212 K N -0.164 120.331 120.400 0.158 0.000 2.209 212 K HA -0.086 4.234 4.320 0.000 0.000 0.204 212 K C 1.739 178.388 176.600 0.082 0.000 1.048 212 K CA 1.087 57.443 56.287 0.115 0.000 0.940 212 K CB -0.261 32.267 32.500 0.047 0.000 0.729 212 K HN 0.385 nan 8.250 nan 0.000 0.451 213 G N 1.037 109.894 108.800 0.095 0.000 3.233 213 G HA2 -0.096 3.864 3.960 0.000 0.000 0.227 213 G HA3 -0.096 3.864 3.960 0.000 0.000 0.227 213 G C 0.121 175.027 174.900 0.010 0.000 1.175 213 G CA -0.420 44.720 45.100 0.066 0.000 0.781 213 G HN 0.152 nan 8.290 nan 0.000 0.542 214 N N 0.924 119.635 118.700 0.017 0.000 2.407 214 N HA 0.030 4.770 4.740 0.000 0.000 0.250 214 N C 1.709 177.161 175.510 -0.096 0.000 1.236 214 N CA 1.016 54.038 53.050 -0.046 0.000 0.879 214 N CB 1.105 39.595 38.487 0.005 0.000 1.088 214 N HN 0.059 nan 8.380 nan 0.000 0.450 215 T N -2.155 112.278 114.554 -0.201 0.000 3.022 215 T HA -0.000 4.350 4.350 0.000 0.000 0.250 215 T C 1.267 175.919 174.700 -0.079 0.000 1.060 215 T CA 0.785 62.780 62.100 -0.175 0.000 1.013 215 T CB -0.448 68.219 68.868 -0.335 0.000 0.982 215 T HN 0.560 nan 8.240 nan 0.000 0.508 216 T N -2.047 112.473 114.554 -0.057 0.000 3.069 216 T HA 0.392 4.742 4.350 0.000 0.000 0.252 216 T C 1.790 176.492 174.700 0.003 0.000 1.053 216 T CA 0.314 62.409 62.100 -0.009 0.000 0.964 216 T CB 0.045 68.916 68.868 0.006 0.000 1.005 216 T HN 0.365 nan 8.240 nan 0.000 0.532 217 G N 0.310 109.112 108.800 0.004 0.000 3.126 217 G HA2 0.464 4.424 3.960 0.000 0.000 0.224 217 G HA3 0.464 4.424 3.960 0.000 0.000 0.224 217 G C 1.477 176.386 174.900 0.014 0.000 1.142 217 G CA 0.257 45.366 45.100 0.015 0.000 0.759 217 G HN 0.572 nan 8.290 nan 0.000 0.550 218 A N 0.898 123.724 122.820 0.010 0.000 2.019 218 A HA 0.324 4.644 4.320 0.000 0.000 0.219 218 A C 2.463 180.047 177.584 0.000 0.000 1.164 218 A CA 1.899 53.941 52.037 0.008 0.000 0.644 218 A CB -0.219 18.786 19.000 0.008 0.000 0.805 218 A HN 0.642 nan 8.150 nan 0.000 0.449 219 A N -1.211 121.609 122.820 -0.001 0.000 2.238 219 A HA 0.403 4.723 4.320 0.000 0.000 0.210 219 A C 1.716 179.291 177.584 -0.015 0.000 1.179 219 A CA 0.939 52.971 52.037 -0.009 0.000 0.827 219 A CB -0.109 18.887 19.000 -0.005 0.000 0.856 219 A HN 0.410 nan 8.150 nan 0.000 0.488 220 S N -0.611 115.084 115.700 -0.007 0.000 3.997 220 S HA 0.318 4.788 4.470 0.000 0.000 0.204 220 S C 1.500 176.090 174.600 -0.017 0.000 1.001 220 S CA -0.017 58.178 58.200 -0.010 0.000 1.662 220 S CB -0.484 62.721 63.200 0.008 0.000 0.765 220 S HN 0.298 nan 8.310 nan 0.000 0.681 221 I N 1.590 122.155 120.570 -0.009 0.000 2.151 221 I HA -0.247 3.923 4.170 0.000 0.000 0.243 221 I C 2.737 178.849 176.117 -0.009 0.000 1.080 221 I CA 1.465 62.757 61.300 -0.012 0.000 1.339 221 I CB -0.293 37.706 38.000 -0.001 0.000 1.039 221 I HN 0.306 nan 8.210 nan 0.000 0.409 222 R N 1.576 122.081 120.500 0.009 0.000 2.117 222 R HA -0.165 4.176 4.340 0.000 0.000 0.243 222 R C 2.082 178.369 176.300 -0.021 0.000 1.143 222 R CA 1.823 57.931 56.100 0.014 0.000 0.968 222 R CB -0.744 29.575 30.300 0.032 0.000 0.863 222 R HN 0.401 nan 8.270 nan 0.000 0.444 223 A N -0.959 121.844 122.820 -0.029 0.000 2.125 223 A HA 0.030 4.350 4.320 0.000 0.000 0.219 223 A C 2.001 179.541 177.584 -0.074 0.000 1.156 223 A CA 1.391 53.400 52.037 -0.046 0.000 0.671 223 A CB -0.707 18.269 19.000 -0.040 0.000 0.794 223 A HN 0.497 nan 8.150 nan 0.000 0.459 224 G N -1.180 107.570 108.800 -0.083 0.000 3.088 224 G HA2 0.408 4.368 3.960 0.000 0.000 0.217 224 G HA3 0.408 4.368 3.960 0.000 0.000 0.217 224 G C 0.397 175.190 174.900 -0.179 0.000 1.159 224 G CA -0.270 44.762 45.100 -0.114 0.000 0.760 224 G HN 0.359 nan 8.290 nan 0.000 0.550 225 L N 0.800 121.907 121.223 -0.194 0.000 2.360 225 L HA 0.377 4.717 4.340 0.000 0.000 0.271 225 L C -2.151 174.439 176.870 -0.467 0.000 1.057 225 L CA -2.154 52.463 54.840 -0.371 0.000 0.803 225 L CB 1.343 43.296 42.059 -0.176 0.000 1.207 225 L HN -0.173 nan 8.230 nan 0.000 0.445 226 P HA -0.020 nan 4.420 nan 0.000 0.263 226 P C 0.566 177.652 177.300 -0.356 0.000 1.175 226 P CA 0.192 62.894 63.100 -0.664 0.000 0.761 226 P CB 0.476 31.529 31.700 -1.077 0.000 0.794 227 T N 0.709 115.167 114.554 -0.161 0.000 2.699 227 T HA -0.204 4.146 4.350 0.000 0.000 0.268 227 T C 1.771 176.500 174.700 0.048 0.000 1.036 227 T CA 2.124 64.198 62.100 -0.042 0.000 1.147 227 T CB -0.747 68.106 68.868 -0.025 0.000 0.862 227 T HN 0.607 nan 8.240 nan 0.000 0.446 228 S N -0.429 115.328 115.700 0.096 0.000 2.442 228 S HA -0.075 4.396 4.470 0.000 0.000 0.236 228 S C 0.418 175.225 174.600 0.346 0.000 1.007 228 S CA 0.056 58.378 58.200 0.202 0.000 0.965 228 S CB -0.637 62.694 63.200 0.219 0.000 0.773 228 S HN 0.453 nan 8.310 nan 0.000 0.504 229 W N 3.356 124.682 121.300 0.043 0.000 2.170 229 W HA 0.501 5.161 4.660 -0.000 0.000 0.336 229 W C 0.864 177.437 176.519 0.090 0.000 1.283 229 W CA -0.915 56.472 57.345 0.070 0.000 1.224 229 W CB -0.181 29.314 29.460 0.058 0.000 1.132 229 W HN 0.192 nan 8.180 nan 0.000 0.571 230 T N -0.487 114.275 114.554 0.347 0.000 2.940 230 T HA 0.937 5.288 4.350 0.000 0.000 0.288 230 T C -0.587 174.363 174.700 0.416 0.000 1.033 230 T CA -0.779 61.495 62.100 0.290 0.000 1.033 230 T CB 2.242 71.214 68.868 0.173 0.000 1.079 230 T HN 0.743 nan 8.240 nan 0.000 0.496 231 A N 0.343 123.382 122.820 0.364 0.000 2.612 231 A HA 0.904 5.224 4.320 0.000 0.000 0.293 231 A C -0.364 177.424 177.584 0.340 0.000 1.075 231 A CA -0.625 51.642 52.037 0.385 0.000 0.680 231 A CB 1.311 20.445 19.000 0.224 0.000 1.279 231 A HN 1.465 nan 8.150 nan 0.000 0.411 232 G N 0.520 109.527 108.800 0.344 0.000 2.566 232 G HA2 0.669 4.629 3.960 0.000 0.000 0.311 232 G HA3 0.669 4.629 3.960 0.000 0.000 0.311 232 G C -1.388 173.601 174.900 0.148 0.000 1.322 232 G CA 0.032 45.280 45.100 0.246 0.000 0.969 232 G HN 1.023 nan 8.290 nan 0.000 0.490 233 D N -0.023 120.444 120.400 0.113 0.000 2.596 233 D HA 0.595 5.235 4.640 0.000 0.000 0.262 233 D C -1.352 174.994 176.300 0.077 0.000 1.210 233 D CA -0.894 53.154 54.000 0.080 0.000 0.873 233 D CB 2.730 43.567 40.800 0.061 0.000 1.408 233 D HN 0.299 nan 8.370 nan 0.000 0.441 234 K N 0.610 121.054 120.400 0.073 0.000 2.541 234 K HA 0.378 4.698 4.320 0.000 0.000 0.250 234 K C -0.692 175.956 176.600 0.079 0.000 0.950 234 K CA -0.347 55.985 56.287 0.075 0.000 0.805 234 K CB 1.461 34.016 32.500 0.092 0.000 1.166 234 K HN 0.594 nan 8.250 nan 0.000 0.430 235 T N -0.065 114.527 114.554 0.063 0.000 2.788 235 T HA 0.818 5.168 4.350 0.000 0.000 0.280 235 T C 0.399 175.141 174.700 0.069 0.000 0.984 235 T CA -0.510 61.628 62.100 0.064 0.000 0.972 235 T CB 1.448 70.338 68.868 0.037 0.000 1.039 235 T HN 0.592 nan 8.240 nan 0.000 0.530 236 G N -0.294 108.547 108.800 0.068 0.000 2.733 236 G HA2 0.594 4.555 3.960 0.000 0.000 0.297 236 G HA3 0.594 4.555 3.960 0.000 0.000 0.297 236 G C -1.091 173.825 174.900 0.027 0.000 1.422 236 G CA -0.633 44.493 45.100 0.043 0.000 0.942 236 G HN 1.284 nan 8.290 nan 0.000 0.510 237 S N -0.650 115.047 115.700 -0.004 0.000 2.550 237 S HA 0.951 5.421 4.470 0.000 0.000 0.270 237 S C -0.213 174.379 174.600 -0.013 0.000 1.145 237 S CA -0.161 58.038 58.200 -0.003 0.000 0.852 237 S CB 1.945 65.130 63.200 -0.023 0.000 1.119 237 S HN 2.166 nan 8.310 nan 0.000 0.465 241 Y N 0.329 120.610 120.300 -0.031 0.000 3.929 241 Y HA -0.111 4.440 4.550 0.000 0.000 0.225 241 Y C 1.248 177.120 175.900 -0.046 0.000 1.200 241 Y CA 1.239 59.312 58.100 -0.045 0.000 1.791 241 Y CB -1.810 36.612 38.460 -0.064 0.000 1.561 241 Y HN 0.795 nan 8.280 nan 0.000 0.657 242 G N 0.138 108.957 108.800 0.032 0.000 2.321 242 G HA2 -0.327 3.633 3.960 0.000 0.000 0.287 242 G HA3 -0.327 3.633 3.960 0.000 0.000 0.287 242 G C 0.219 175.176 174.900 0.094 0.000 1.018 242 G CA 0.603 45.740 45.100 0.062 0.000 0.855 242 G HN 0.571 nan 8.290 nan 0.000 0.507 243 T N 1.288 115.891 114.554 0.081 0.000 2.799 243 T HA 0.471 4.821 4.350 0.000 0.000 0.296 243 T C 0.463 175.230 174.700 0.112 0.000 0.947 243 T CA 0.903 63.052 62.100 0.081 0.000 1.141 243 T CB 0.888 69.789 68.868 0.055 0.000 0.891 243 T HN 0.308 nan 8.240 nan 0.000 0.533 244 T N 5.496 120.164 114.554 0.189 0.000 2.985 244 T HA 0.428 4.778 4.350 0.000 0.000 0.315 244 T C -0.407 174.419 174.700 0.210 0.000 1.001 244 T CA -0.961 61.254 62.100 0.193 0.000 1.016 244 T CB 0.685 69.703 68.868 0.249 0.000 0.993 244 T HN 0.397 nan 8.240 nan 0.000 0.454 245 N N 2.011 120.810 118.700 0.165 0.000 2.312 245 N HA 0.764 5.505 4.740 0.000 0.000 0.296 245 N C -1.425 174.192 175.510 0.178 0.000 1.193 245 N CA -0.682 52.515 53.050 0.244 0.000 0.773 245 N CB 2.228 40.867 38.487 0.254 0.000 1.435 245 N HN 0.586 nan 8.380 nan 0.000 0.484 246 D N 0.120 120.624 120.400 0.172 0.000 2.836 246 D HA 0.429 5.069 4.640 0.000 0.000 0.215 246 D C -1.303 175.010 176.300 0.021 0.000 1.255 246 D CA -0.482 53.570 54.000 0.086 0.000 0.822 246 D CB 1.328 42.154 40.800 0.043 0.000 1.656 246 D HN 0.483 nan 8.370 nan 0.000 0.511 247 I N -0.190 120.398 120.570 0.030 0.000 2.545 247 I HA 0.988 5.158 4.170 0.000 0.000 0.292 247 I C -1.225 174.892 176.117 0.001 0.000 1.040 247 I CA -0.820 60.467 61.300 -0.021 0.000 1.068 247 I CB 1.989 39.989 38.000 -0.001 0.000 1.251 247 I HN 0.423 nan 8.210 nan 0.000 0.424 248 A N 5.114 127.917 122.820 -0.029 0.000 2.539 248 A HA 0.814 5.134 4.320 0.000 0.000 0.296 248 A C -1.310 176.226 177.584 -0.080 0.000 1.073 248 A CA -0.649 51.376 52.037 -0.020 0.000 0.700 248 A CB 2.079 21.078 19.000 -0.001 0.000 1.296 248 A HN 0.576 nan 8.150 nan 0.000 0.405 249 V N 2.192 122.038 119.914 -0.113 0.000 2.417 249 V HA 0.505 4.626 4.120 0.000 0.000 0.291 249 V C -0.472 175.342 176.094 -0.468 0.000 1.024 249 V CA -0.119 61.975 62.300 -0.343 0.000 0.861 249 V CB 0.998 32.581 31.823 -0.399 0.000 0.985 249 V HN 0.672 nan 8.190 nan 0.000 0.436 250 I N 3.812 124.062 120.570 -0.534 0.000 2.474 250 I HA 0.427 4.597 4.170 0.000 0.000 0.294 250 I C -0.768 175.050 176.117 -0.498 0.000 1.005 250 I CA -0.339 60.784 61.300 -0.294 0.000 1.113 250 I CB 2.089 40.058 38.000 -0.052 0.000 1.289 250 I HN 0.540 nan 8.210 nan 0.000 0.436 251 W N 7.055 128.316 121.300 -0.065 0.000 2.394 251 W HA 0.337 4.998 4.660 0.001 0.000 0.312 251 W C -2.555 173.797 176.519 -0.278 0.000 0.981 251 W CA -1.626 55.631 57.345 -0.147 0.000 1.519 251 W CB 1.128 30.537 29.460 -0.085 0.000 1.304 251 W HN 0.174 nan 8.180 nan 0.000 0.412 255 G N 3.501 112.263 108.800 -0.064 0.000 2.176 255 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 255 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 255 G C -0.387 174.469 174.900 -0.074 0.000 1.024 255 G CA 0.898 45.969 45.100 -0.047 0.000 0.755 255 G HN 0.818 nan 8.290 nan 0.000 0.507 256 R N -1.917 118.514 120.500 -0.116 0.000 2.716 256 R HA 0.790 5.130 4.340 0.000 0.000 0.271 256 R C 0.228 176.458 176.300 -0.118 0.000 1.028 256 R CA -0.471 55.556 56.100 -0.122 0.000 0.883 256 R CB 0.410 30.613 30.300 -0.162 0.000 1.250 256 R HN 1.236 nan 8.270 nan 0.000 0.465 257 A N 2.247 125.009 122.820 -0.096 0.000 2.555 257 A HA 0.315 4.635 4.320 0.000 0.000 0.233 257 A C -1.946 175.538 177.584 -0.165 0.000 1.060 257 A CA -0.820 51.165 52.037 -0.088 0.000 0.759 257 A CB -0.489 18.468 19.000 -0.072 0.000 0.995 257 A HN 0.601 nan 8.150 nan 0.000 0.506 258 P HA 0.358 nan 4.420 nan 0.000 0.272 258 P C -0.754 176.350 177.300 -0.327 0.000 1.230 258 P CA 0.103 62.961 63.100 -0.404 0.000 0.788 258 P CB 0.516 31.822 31.700 -0.656 0.000 0.949 259 L N 0.427 121.434 121.223 -0.359 0.000 2.303 259 L HA 0.671 5.011 4.340 0.000 0.000 0.266 259 L C -0.179 176.537 176.870 -0.256 0.000 1.011 259 L CA -1.324 53.373 54.840 -0.238 0.000 0.818 259 L CB 1.842 43.805 42.059 -0.159 0.000 1.326 259 L HN 0.041 nan 8.230 nan 0.000 0.435 260 V N 2.306 122.117 119.914 -0.171 0.000 2.588 260 V HA 0.528 4.648 4.120 0.000 0.000 0.304 260 V C -0.881 175.151 176.094 -0.104 0.000 1.042 260 V CA -0.476 61.734 62.300 -0.149 0.000 0.877 260 V CB 2.198 33.946 31.823 -0.126 0.000 0.996 260 V HN 0.449 nan 8.190 nan 0.000 0.425 261 L N 5.980 127.145 121.223 -0.096 0.000 2.410 261 L HA 0.795 5.135 4.340 0.000 0.000 0.270 261 L C -0.970 175.830 176.870 -0.117 0.000 0.983 261 L CA -0.177 54.612 54.840 -0.086 0.000 0.822 261 L CB 2.155 44.182 42.059 -0.052 0.000 1.285 261 L HN 0.424 nan 8.230 nan 0.000 0.409 262 V N 3.120 122.933 119.914 -0.168 0.000 2.448 262 V HA 0.722 4.842 4.120 0.000 0.000 0.295 262 V C -0.329 175.571 176.094 -0.324 0.000 1.025 262 V CA -0.246 61.873 62.300 -0.301 0.000 0.859 262 V CB 2.049 33.622 31.823 -0.418 0.000 0.988 262 V HN 0.865 nan 8.190 nan 0.000 0.431 263 T N 1.716 116.080 114.554 -0.316 0.000 2.906 263 T HA 0.682 5.032 4.350 0.000 0.000 0.302 263 T C -1.257 173.384 174.700 -0.099 0.000 1.002 263 T CA -0.594 61.388 62.100 -0.197 0.000 0.988 263 T CB 0.806 69.625 68.868 -0.082 0.000 0.972 263 T HN 0.274 nan 8.240 nan 0.000 0.447 264 Y N 2.425 122.594 120.300 -0.219 0.000 2.429 264 Y HA 0.801 5.351 4.550 0.000 0.000 0.342 264 Y C -0.723 175.117 175.900 -0.100 0.000 1.004 264 Y CA -2.385 55.550 58.100 -0.275 0.000 1.075 264 Y CB 1.970 39.991 38.460 -0.731 0.000 1.214 264 Y HN 0.825 nan 8.280 nan 0.000 0.455 265 F N 1.416 121.427 119.950 0.102 0.000 2.588 265 F HA 0.601 5.128 4.527 0.000 0.000 0.314 265 F C -0.912 175.003 175.800 0.192 0.000 1.134 265 F CA -0.386 57.708 58.000 0.156 0.000 0.961 265 F CB 2.019 41.077 39.000 0.096 0.000 1.239 265 F HN 0.401 nan 8.300 nan 0.000 0.448 266 T N 4.601 118.855 114.554 -0.501 0.000 2.894 266 T HA 0.572 4.922 4.350 0.000 0.000 0.309 266 T C -1.538 172.858 174.700 -0.506 0.000 1.208 266 T CA -0.356 61.535 62.100 -0.349 0.000 1.016 266 T CB 1.777 70.607 68.868 -0.063 0.000 1.192 266 T HN 0.754 nan 8.240 nan 0.000 0.491 267 Q N 2.171 121.824 119.800 -0.244 0.000 2.458 267 Q HA 0.446 4.787 4.340 0.000 0.000 0.282 267 Q C -1.794 174.229 176.000 0.038 0.000 1.106 267 Q CA -2.170 53.545 55.803 -0.145 0.000 0.814 267 Q CB 2.253 30.941 28.738 -0.084 0.000 1.425 267 Q HN 0.359 nan 8.270 nan 0.000 0.437 268 P HA -0.079 nan 4.420 nan 0.000 0.227 268 P C -0.334 177.089 177.300 0.204 0.000 1.161 268 P CA 0.937 64.093 63.100 0.092 0.000 0.788 268 P CB 0.644 32.367 31.700 0.037 0.000 0.822 269 Q N 0.073 119.952 119.800 0.130 0.000 2.256 269 Q HA 0.149 4.490 4.340 0.000 0.000 0.257 269 Q C 1.150 177.010 176.000 -0.233 0.000 0.936 269 Q CA -0.285 55.531 55.803 0.021 0.000 0.903 269 Q CB 1.981 30.708 28.738 -0.018 0.000 1.263 269 Q HN 0.131 nan 8.270 nan 0.000 0.440 270 Q N 2.314 121.763 119.800 -0.585 0.000 2.112 270 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 270 Q C 0.981 176.654 176.000 -0.544 0.000 0.987 270 Q CA 1.871 56.980 55.803 -1.156 0.000 0.858 270 Q CB 0.251 28.511 28.738 -0.796 0.000 0.905 270 Q HN 0.612 nan 8.270 nan 0.000 0.420 271 N N -0.211 118.319 118.700 -0.284 0.000 2.313 271 N HA 0.085 4.825 4.740 0.000 0.000 0.207 271 N C -0.525 174.928 175.510 -0.095 0.000 1.141 271 N CA 0.458 53.413 53.050 -0.158 0.000 0.830 271 N CB -0.044 38.379 38.487 -0.106 0.000 1.008 271 N HN 0.155 nan 8.380 nan 0.000 0.481 272 A N 1.180 123.946 122.820 -0.091 0.000 2.520 272 A HA 0.077 4.397 4.320 0.000 0.000 0.235 272 A C 0.704 178.290 177.584 0.003 0.000 1.065 272 A CA -0.396 51.629 52.037 -0.021 0.000 0.764 272 A CB 0.006 19.011 19.000 0.008 0.000 1.002 272 A HN 0.614 nan 8.150 nan 0.000 0.502 273 E N 1.885 122.103 120.200 0.030 0.000 2.373 273 E HA 0.304 4.654 4.350 0.000 0.000 0.263 273 E C 0.084 176.728 176.600 0.074 0.000 1.073 273 E CA -0.069 56.354 56.400 0.038 0.000 0.894 273 E CB 0.679 30.400 29.700 0.035 0.000 1.008 273 E HN 0.500 nan 8.360 nan 0.000 0.420 274 S N 1.486 117.223 115.700 0.061 0.000 2.568 274 S HA 0.078 4.548 4.470 0.000 0.000 0.282 274 S C -0.071 174.584 174.600 0.092 0.000 1.338 274 S CA -0.441 57.809 58.200 0.084 0.000 1.045 274 S CB 0.242 63.471 63.200 0.048 0.000 0.873 274 S HN 0.478 nan 8.310 nan 0.000 0.516 275 R N 3.768 124.341 120.500 0.121 0.000 2.738 275 R HA 0.233 4.573 4.340 0.000 0.000 0.280 275 R C 0.871 177.144 176.300 -0.045 0.000 1.456 275 R CA -0.250 55.869 56.100 0.032 0.000 1.612 275 R CB 0.023 30.336 30.300 0.022 0.000 1.286 275 R HN 0.703 nan 8.270 nan 0.000 0.660 276 R N 0.755 121.245 120.500 -0.016 0.000 2.152 276 R HA -0.130 4.210 4.340 0.000 0.000 0.232 276 R C 1.359 177.616 176.300 -0.072 0.000 1.117 276 R CA 1.802 57.884 56.100 -0.030 0.000 0.981 276 R CB 0.176 30.471 30.300 -0.009 0.000 0.870 276 R HN 0.446 nan 8.270 nan 0.000 0.451 277 D N 0.203 120.554 120.400 -0.082 0.000 2.218 277 D HA -0.124 4.516 4.640 0.000 0.000 0.204 277 D C 1.670 177.881 176.300 -0.148 0.000 0.976 277 D CA 0.958 54.900 54.000 -0.096 0.000 0.853 277 D CB -0.225 40.527 40.800 -0.079 0.000 0.939 277 D HN 0.075 nan 8.370 nan 0.000 0.481 278 V N 1.220 120.992 119.914 -0.236 0.000 2.427 278 V HA -0.198 3.922 4.120 0.000 0.000 0.248 278 V C 2.804 178.742 176.094 -0.259 0.000 1.051 278 V CA 1.022 63.112 62.300 -0.350 0.000 1.048 278 V CB -0.469 30.888 31.823 -0.776 0.000 0.666 278 V HN 0.215 nan 8.190 nan 0.000 0.456 279 L N 0.207 121.315 121.223 -0.191 0.000 2.056 279 L HA -0.109 4.231 4.340 0.000 0.000 0.207 279 L C 2.791 179.605 176.870 -0.093 0.000 1.078 279 L CA 1.557 56.331 54.840 -0.110 0.000 0.749 279 L CB -0.997 41.031 42.059 -0.051 0.000 0.901 279 L HN 0.346 nan 8.230 nan 0.000 0.433 280 A N -0.233 122.533 122.820 -0.089 0.000 1.908 280 A HA -0.200 4.120 4.320 0.000 0.000 0.218 280 A C 2.539 180.067 177.584 -0.092 0.000 1.181 280 A CA 2.177 54.167 52.037 -0.080 0.000 0.627 280 A CB -0.615 18.342 19.000 -0.072 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.445 281 S N -0.324 115.311 115.700 -0.108 0.000 2.368 281 S HA -0.019 4.452 4.470 0.000 0.000 0.225 281 S C 2.312 176.848 174.600 -0.107 0.000 1.030 281 S CA 1.138 59.273 58.200 -0.108 0.000 0.999 281 S CB -0.443 62.685 63.200 -0.121 0.000 0.844 281 S HN 0.802 nan 8.310 nan 0.000 0.459 282 A N 1.559 124.310 122.820 -0.115 0.000 1.902 282 A HA 0.095 4.415 4.320 0.000 0.000 0.217 282 A C 2.347 179.884 177.584 -0.079 0.000 1.181 282 A CA 1.718 53.692 52.037 -0.104 0.000 0.623 282 A CB -1.067 17.870 19.000 -0.103 0.000 0.818 282 A HN 0.514 nan 8.150 nan 0.000 0.443 283 A N -0.396 122.381 122.820 -0.073 0.000 1.933 283 A HA -0.152 4.168 4.320 0.000 0.000 0.218 283 A C 2.238 179.780 177.584 -0.070 0.000 1.175 283 A CA 1.736 53.740 52.037 -0.056 0.000 0.628 283 A CB -0.469 18.502 19.000 -0.050 0.000 0.814 283 A HN 0.565 nan 8.150 nan 0.000 0.444 284 R N -0.315 120.130 120.500 -0.091 0.000 2.075 284 R HA -0.054 4.287 4.340 0.000 0.000 0.232 284 R C 1.900 178.150 176.300 -0.083 0.000 1.126 284 R CA 1.637 57.672 56.100 -0.108 0.000 0.963 284 R CB -0.395 29.842 30.300 -0.106 0.000 0.858 284 R HN 0.528 nan 8.270 nan 0.000 0.435 285 I N 0.706 121.233 120.570 -0.072 0.000 2.226 285 I HA -0.303 3.867 4.170 0.000 0.000 0.245 285 I C 2.118 178.214 176.117 -0.035 0.000 1.100 285 I CA 0.933 62.198 61.300 -0.058 0.000 1.374 285 I CB -0.185 37.773 38.000 -0.071 0.000 1.057 285 I HN 0.241 nan 8.210 nan 0.000 0.413 286 I N 0.855 121.408 120.570 -0.028 0.000 2.226 286 I HA -0.263 3.907 4.170 0.000 0.000 0.245 286 I C 2.819 178.960 176.117 0.040 0.000 1.100 286 I CA 1.720 63.022 61.300 0.004 0.000 1.374 286 I CB -1.333 36.671 38.000 0.007 0.000 1.057 286 I HN 0.195 nan 8.210 nan 0.000 0.413 287 A N 0.396 123.231 122.820 0.025 0.000 1.902 287 A HA -0.195 4.125 4.320 0.000 0.000 0.217 287 A C 2.156 179.769 177.584 0.047 0.000 1.181 287 A CA 1.419 53.491 52.037 0.058 0.000 0.623 287 A CB -0.593 18.296 19.000 -0.186 0.000 0.818 287 A HN 0.476 nan 8.150 nan 0.000 0.443 288 E N -0.849 119.344 120.200 -0.013 0.000 2.418 288 E HA -0.018 4.332 4.350 0.000 0.000 0.197 288 E C 1.715 178.325 176.600 0.016 0.000 1.026 288 E CA 0.437 56.833 56.400 -0.007 0.000 0.862 288 E CB -0.130 29.549 29.700 -0.034 0.000 0.799 288 E HN 0.614 nan 8.360 nan 0.000 0.518 289 G N 0.377 109.191 108.800 0.024 0.000 2.939 289 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 289 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 289 G C 0.734 175.658 174.900 0.040 0.000 1.160 289 G CA -0.290 44.825 45.100 0.025 0.000 0.770 289 G HN -0.010 nan 8.290 nan 0.000 0.543 290 L N 0.000 121.263 121.223 0.067 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.883 54.840 0.071 0.000 0.813 290 L CB 0.000 42.133 42.059 0.123 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502