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 1v0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGRLSDSTY TSIAGREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSSADRVYNW AVQNGKQVRG HTLAWHSQQP GWMQSLSGSA DATA SEQUENCE LRQAMIDHIN GVMAHYKGKI VQWDVVNEAF ADGSSGARRD SNLQRSGNDW DATA SEQUENCE IEVAFRTARA ADPSAKLcYN DYNVENWTWA KTQAMYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GAPASTYANV DATA SEQUENCE TNDCLAVSRC LGITVWGVRD SDSWRSEQTP LLFNNDGSKK AAYTAVLDAL DATA SEQUENCE NGG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 E N 0.002 120.188 120.200 -0.023 0.000 2.392 2 E HA 0.553 4.915 4.350 0.019 0.000 0.269 2 E C 0.511 177.098 176.600 -0.021 0.000 0.924 2 E CA 0.019 56.407 56.400 -0.020 0.000 0.784 2 E CB 1.940 31.628 29.700 -0.019 0.000 1.292 2 E HN 0.829 nan 8.360 nan 0.000 0.447 3 S N -1.269 114.424 115.700 -0.011 0.000 2.535 3 S HA 0.059 4.540 4.470 0.019 0.000 0.214 3 S C 0.748 175.367 174.600 0.031 0.000 0.980 3 S CA 0.098 58.302 58.200 0.007 0.000 0.907 3 S CB -0.117 63.086 63.200 0.005 0.000 0.790 3 S HN 0.515 nan 8.310 nan 0.000 0.510 4 T N -1.430 113.124 114.554 0.001 0.000 2.916 4 T HA 0.644 5.005 4.350 0.019 0.000 0.292 4 T C 0.845 175.494 174.700 -0.085 0.000 1.055 4 T CA -0.952 61.148 62.100 -0.000 0.000 1.009 4 T CB 1.173 70.026 68.868 -0.024 0.000 1.118 4 T HN 0.013 nan 8.240 nan 0.000 0.497 5 L N 1.100 122.217 121.223 -0.176 0.000 2.017 5 L HA 0.114 4.465 4.340 0.019 0.000 0.208 5 L C 2.993 179.807 176.870 -0.093 0.000 1.073 5 L CA 1.848 56.482 54.840 -0.343 0.000 0.745 5 L CB -1.027 40.620 42.059 -0.686 0.000 0.894 5 L HN 0.984 nan 8.230 nan 0.000 0.432 6 G N -0.480 108.332 108.800 0.020 0.000 2.418 6 G HA2 -0.234 3.737 3.960 0.019 0.000 0.217 6 G HA3 -0.234 3.737 3.960 0.019 0.000 0.217 6 G C 1.767 176.721 174.900 0.090 0.000 1.158 6 G CA 0.813 46.006 45.100 0.154 0.000 0.771 6 G HN 0.462 nan 8.290 nan 0.000 0.545 7 A N 1.103 123.942 122.820 0.031 0.000 1.933 7 A HA 0.291 4.622 4.320 0.019 0.000 0.218 7 A C 2.799 180.390 177.584 0.011 0.000 1.175 7 A CA 2.191 54.240 52.037 0.019 0.000 0.628 7 A CB -0.719 18.282 19.000 0.000 0.000 0.814 7 A HN 0.758 nan 8.150 nan 0.000 0.444 8 A N -0.098 122.714 122.820 -0.013 0.000 1.902 8 A HA 0.180 4.511 4.320 0.019 0.000 0.217 8 A C 2.499 180.086 177.584 0.005 0.000 1.181 8 A CA 1.989 54.011 52.037 -0.025 0.000 0.623 8 A CB -1.003 17.950 19.000 -0.078 0.000 0.818 8 A HN 1.050 nan 8.150 nan 0.000 0.443 9 A N -0.093 122.754 122.820 0.046 0.000 1.933 9 A HA 0.145 4.476 4.320 0.019 0.000 0.218 9 A C 2.432 180.053 177.584 0.061 0.000 1.175 9 A CA 2.004 54.090 52.037 0.082 0.000 0.628 9 A CB -0.933 18.175 19.000 0.179 0.000 0.814 9 A HN 1.105 nan 8.150 nan 0.000 0.444 10 A N -0.729 122.132 122.820 0.068 0.000 2.067 10 A HA -0.158 4.174 4.320 0.019 0.000 0.219 10 A C 1.982 179.587 177.584 0.034 0.000 1.158 10 A CA 1.420 53.492 52.037 0.059 0.000 0.661 10 A CB -0.506 18.531 19.000 0.061 0.000 0.801 10 A HN 0.683 nan 8.150 nan 0.000 0.452 11 Q N 0.144 119.957 119.800 0.022 0.000 2.234 11 Q HA -0.129 4.222 4.340 0.019 0.000 0.206 11 Q C 1.703 177.709 176.000 0.011 0.000 0.980 11 Q CA 1.638 57.448 55.803 0.012 0.000 0.869 11 Q CB -0.192 28.548 28.738 0.003 0.000 0.912 11 Q HN 0.790 nan 8.270 nan 0.000 0.436 12 S N -1.796 113.912 115.700 0.012 0.000 2.574 12 S HA 0.400 4.881 4.470 0.019 0.000 0.242 12 S C 1.060 175.668 174.600 0.013 0.000 0.982 12 S CA 0.027 58.232 58.200 0.007 0.000 0.977 12 S CB 0.869 64.069 63.200 -0.000 0.000 0.814 12 S HN 0.464 nan 8.310 nan 0.000 0.464 13 G N 1.360 110.175 108.800 0.025 0.000 2.162 13 G HA2 -0.268 3.703 3.960 0.019 0.000 0.260 13 G HA3 -0.268 3.703 3.960 0.019 0.000 0.260 13 G C 0.140 175.069 174.900 0.048 0.000 0.976 13 G CA 0.105 45.227 45.100 0.037 0.000 0.655 13 G HN 0.612 nan 8.290 nan 0.000 0.533 14 R N -0.901 119.619 120.500 0.032 0.000 2.700 14 R HA 0.679 5.030 4.340 0.019 0.000 0.253 14 R C 0.211 176.557 176.300 0.077 0.000 1.091 14 R CA -0.541 55.553 56.100 -0.010 0.000 1.104 14 R CB 0.681 30.932 30.300 -0.081 0.000 1.202 14 R HN 0.470 nan 8.270 nan 0.000 0.532 15 Y N -1.433 118.913 120.300 0.077 0.000 2.567 15 Y HA 0.655 5.216 4.550 0.018 0.000 0.333 15 Y C -1.142 174.855 175.900 0.162 0.000 1.106 15 Y CA -1.620 56.545 58.100 0.108 0.000 1.157 15 Y CB 0.978 39.480 38.460 0.069 0.000 1.277 15 Y HN 0.386 nan 8.280 nan 0.000 0.490 16 F N 1.571 121.732 119.950 0.352 0.000 2.539 16 F HA 0.766 5.303 4.527 0.017 0.000 0.328 16 F C 0.028 176.153 175.800 0.541 0.000 1.148 16 F CA -0.794 57.422 58.000 0.360 0.000 0.940 16 F CB 1.504 40.641 39.000 0.227 0.000 1.194 16 F HN 0.935 nan 8.300 nan 0.000 0.438 17 G N 2.061 111.086 108.800 0.376 0.000 2.644 17 G HA2 0.616 4.587 3.960 0.019 0.000 0.307 17 G HA3 0.616 4.587 3.960 0.019 0.000 0.307 17 G C -1.362 173.439 174.900 -0.164 0.000 1.250 17 G CA -0.696 44.539 45.100 0.225 0.000 0.996 17 G HN 0.606 nan 8.290 nan 0.000 0.489 18 T N -1.703 112.567 114.554 -0.473 0.000 2.841 18 T HA 0.636 4.997 4.350 0.019 0.000 0.296 18 T C -0.444 174.007 174.700 -0.416 0.000 1.166 18 T CA 0.142 61.854 62.100 -0.647 0.000 1.007 18 T CB 1.360 69.431 68.868 -1.328 0.000 1.253 18 T HN 1.159 nan 8.240 nan 0.000 0.511 19 A N 3.056 125.576 122.820 -0.499 0.000 2.366 19 A HA 0.662 4.994 4.320 0.019 0.000 0.272 19 A C -0.353 176.950 177.584 -0.467 0.000 1.135 19 A CA -0.419 51.211 52.037 -0.679 0.000 0.804 19 A CB -0.083 18.035 19.000 -1.469 0.000 1.064 19 A HN 0.652 nan 8.150 nan 0.000 0.499 20 I N 1.592 121.958 120.570 -0.341 0.000 2.433 20 I HA 0.519 4.701 4.170 0.019 0.000 0.292 20 I C 0.399 176.412 176.117 -0.173 0.000 1.001 20 I CA -0.282 60.892 61.300 -0.211 0.000 1.119 20 I CB 1.398 39.257 38.000 -0.236 0.000 1.289 20 I HN 0.711 nan 8.210 nan 0.000 0.438 21 A N 3.967 126.714 122.820 -0.122 0.000 2.303 21 A HA 0.500 4.831 4.320 0.019 0.000 0.320 21 A C 0.964 178.450 177.584 -0.164 0.000 1.192 21 A CA -0.248 51.698 52.037 -0.152 0.000 0.821 21 A CB 0.920 19.807 19.000 -0.187 0.000 1.188 21 A HN 0.825 nan 8.150 nan 0.000 0.492 22 S N 2.409 118.048 115.700 -0.102 0.000 2.400 22 S HA -0.120 4.361 4.470 0.019 0.000 0.232 22 S C 1.726 176.259 174.600 -0.112 0.000 1.025 22 S CA 1.598 59.748 58.200 -0.083 0.000 0.993 22 S CB -0.596 62.598 63.200 -0.010 0.000 0.808 22 S HN 1.261 nan 8.310 nan 0.000 0.478 23 G N 1.226 109.952 108.800 -0.122 0.000 2.559 23 G HA2 -0.033 3.939 3.960 0.019 0.000 0.216 23 G HA3 -0.033 3.939 3.960 0.019 0.000 0.216 23 G C 1.540 176.318 174.900 -0.204 0.000 1.126 23 G CA 0.017 45.041 45.100 -0.127 0.000 0.778 23 G HN 0.579 nan 8.290 nan 0.000 0.543 24 R N -0.552 119.745 120.500 -0.338 0.000 2.362 24 R HA 0.333 4.685 4.340 0.019 0.000 0.227 24 R C 1.540 177.598 176.300 -0.404 0.000 0.905 24 R CA -0.269 55.496 56.100 -0.558 0.000 1.067 24 R CB 0.094 29.657 30.300 -1.228 0.000 1.078 24 R HN 0.290 nan 8.270 nan 0.000 0.516 25 L N 0.955 122.038 121.223 -0.235 0.000 2.610 25 L HA -0.002 4.349 4.340 0.019 0.000 0.232 25 L C 1.461 178.301 176.870 -0.049 0.000 1.149 25 L CA 0.694 55.444 54.840 -0.150 0.000 0.872 25 L CB 0.007 41.955 42.059 -0.185 0.000 0.992 25 L HN 0.176 nan 8.230 nan 0.000 0.447 26 S N -3.155 112.510 115.700 -0.058 0.000 2.556 26 S HA 0.022 4.503 4.470 0.019 0.000 0.216 26 S C 0.532 175.125 174.600 -0.011 0.000 0.970 26 S CA -0.493 57.697 58.200 -0.017 0.000 0.912 26 S CB -0.103 63.081 63.200 -0.026 0.000 0.790 26 S HN 0.240 nan 8.310 nan 0.000 0.504 27 D N 1.687 122.072 120.400 -0.026 0.000 2.347 27 D HA 0.368 5.019 4.640 0.019 0.000 0.235 27 D C 0.508 176.849 176.300 0.069 0.000 1.149 27 D CA -0.119 53.881 54.000 0.001 0.000 0.850 27 D CB 1.526 42.292 40.800 -0.057 0.000 1.061 27 D HN 0.054 nan 8.370 nan 0.000 0.487 28 S N 2.071 117.804 115.700 0.055 0.000 2.399 28 S HA -0.117 4.364 4.470 0.019 0.000 0.231 28 S C 1.816 176.454 174.600 0.064 0.000 1.022 28 S CA 1.111 59.350 58.200 0.065 0.000 0.983 28 S CB 0.109 63.335 63.200 0.043 0.000 0.803 28 S HN 0.607 nan 8.310 nan 0.000 0.480 29 T N 0.716 115.303 114.554 0.055 0.000 2.737 29 T HA -0.091 4.270 4.350 0.019 0.000 0.265 29 T C 1.527 176.256 174.700 0.048 0.000 1.038 29 T CA 1.269 63.391 62.100 0.035 0.000 1.144 29 T CB -0.433 68.453 68.868 0.030 0.000 0.866 29 T HN 0.507 nan 8.240 nan 0.000 0.434 30 Y N 2.494 122.759 120.300 -0.059 0.000 2.114 30 Y HA -0.234 4.325 4.550 0.016 0.000 0.284 30 Y C 2.840 178.705 175.900 -0.057 0.000 1.143 30 Y CA 2.057 60.106 58.100 -0.084 0.000 1.135 30 Y CB -0.780 37.613 38.460 -0.112 0.000 0.980 30 Y HN 0.327 nan 8.280 nan 0.000 0.499 31 T N -2.378 112.252 114.554 0.127 0.000 2.867 31 T HA -0.166 4.195 4.350 0.019 0.000 0.268 31 T C 2.057 176.875 174.700 0.197 0.000 1.057 31 T CA 1.461 63.656 62.100 0.158 0.000 1.136 31 T CB -1.019 68.022 68.868 0.289 0.000 0.874 31 T HN 0.478 nan 8.240 nan 0.000 0.466 32 S N 1.660 117.414 115.700 0.089 0.000 2.371 32 S HA 0.085 4.566 4.470 0.019 0.000 0.224 32 S C 2.124 176.710 174.600 -0.024 0.000 1.029 32 S CA 0.590 58.817 58.200 0.045 0.000 0.978 32 S CB -0.808 62.403 63.200 0.018 0.000 0.833 32 S HN 0.544 nan 8.310 nan 0.000 0.466 33 I N 2.340 122.846 120.570 -0.107 0.000 2.202 33 I HA -0.085 4.096 4.170 0.019 0.000 0.242 33 I C 3.107 179.118 176.117 -0.178 0.000 1.091 33 I CA 1.100 62.255 61.300 -0.243 0.000 1.368 33 I CB -0.684 37.045 38.000 -0.450 0.000 1.058 33 I HN 0.418 nan 8.210 nan 0.000 0.410 34 A N 1.046 123.809 122.820 -0.094 0.000 1.902 34 A HA -0.125 4.206 4.320 0.019 0.000 0.217 34 A C 2.430 180.218 177.584 0.339 0.000 1.181 34 A CA 1.886 54.030 52.037 0.179 0.000 0.623 34 A CB -1.414 17.503 19.000 -0.139 0.000 0.818 34 A HN 0.462 nan 8.150 nan 0.000 0.443 35 G N -0.619 108.355 108.800 0.290 0.000 2.440 35 G HA2 -0.274 3.697 3.960 0.019 0.000 0.218 35 G HA3 -0.274 3.697 3.960 0.019 0.000 0.218 35 G C 1.759 176.673 174.900 0.024 0.000 1.154 35 G CA 1.083 46.266 45.100 0.137 0.000 0.767 35 G HN 0.566 nan 8.290 nan 0.000 0.552 36 R N 0.049 120.541 120.500 -0.014 0.000 2.075 36 R HA -0.023 4.328 4.340 0.019 0.000 0.232 36 R C 2.184 178.428 176.300 -0.092 0.000 1.126 36 R CA 1.400 57.465 56.100 -0.059 0.000 0.963 36 R CB -0.040 30.212 30.300 -0.079 0.000 0.858 36 R HN 0.245 nan 8.270 nan 0.000 0.435 37 E N -0.797 119.287 120.200 -0.193 0.000 2.364 37 E HA 0.050 4.411 4.350 0.019 0.000 0.196 37 E C -0.356 175.957 176.600 -0.479 0.000 0.990 37 E CA 0.380 56.531 56.400 -0.415 0.000 0.886 37 E CB 0.401 29.671 29.700 -0.717 0.000 0.866 37 E HN 0.107 nan 8.360 nan 0.000 0.493 38 F N 1.672 121.706 119.950 0.140 0.000 2.508 38 F HA 0.232 4.769 4.527 0.016 0.000 0.325 38 F C 0.983 176.854 175.800 0.118 0.000 1.090 38 F CA -1.138 56.973 58.000 0.186 0.000 0.945 38 F CB 1.039 40.152 39.000 0.189 0.000 1.156 38 F HN -0.179 nan 8.300 nan 0.000 0.463 39 N N 1.121 120.015 118.700 0.322 0.000 2.200 39 N HA 0.307 5.059 4.740 0.019 0.000 0.224 39 N C -0.670 174.900 175.510 0.100 0.000 1.179 39 N CA -0.045 53.105 53.050 0.167 0.000 0.877 39 N CB 0.723 39.292 38.487 0.137 0.000 1.072 39 N HN 0.591 nan 8.380 nan 0.000 0.519 40 M N 0.308 119.976 119.600 0.114 0.000 2.421 40 M HA 0.541 5.032 4.480 0.019 0.000 0.287 40 M C -2.204 174.068 176.300 -0.047 0.000 1.183 40 M CA -0.693 54.559 55.300 -0.081 0.000 0.916 40 M CB 2.456 34.856 32.600 -0.333 0.000 1.701 40 M HN -0.170 nan 8.290 nan 0.000 0.470 41 V N 2.817 122.671 119.914 -0.100 0.000 2.656 41 V HA 0.771 4.902 4.120 0.019 0.000 0.307 41 V C -0.669 175.347 176.094 -0.129 0.000 1.051 41 V CA -0.548 61.703 62.300 -0.081 0.000 0.893 41 V CB 2.472 34.307 31.823 0.021 0.000 0.999 41 V HN 0.903 nan 8.190 nan 0.000 0.426 42 T N 3.375 117.844 114.554 -0.141 0.000 2.829 42 T HA 0.664 5.025 4.350 0.019 0.000 0.280 42 T C 0.068 174.688 174.700 -0.133 0.000 0.999 42 T CA -0.279 61.751 62.100 -0.116 0.000 0.983 42 T CB 1.674 70.514 68.868 -0.047 0.000 0.968 42 T HN 0.951 nan 8.240 nan 0.000 0.446 43 A N 1.896 124.685 122.820 -0.052 0.000 2.450 43 A HA 0.258 4.590 4.320 0.019 0.000 0.255 43 A C 1.344 178.912 177.584 -0.027 0.000 1.096 43 A CA -0.349 51.671 52.037 -0.028 0.000 0.778 43 A CB 0.013 19.049 19.000 0.061 0.000 1.031 43 A HN 1.059 nan 8.150 nan 0.000 0.494 44 E N 1.822 121.929 120.200 -0.156 0.000 2.106 44 E HA -0.157 4.204 4.350 0.019 0.000 0.192 44 E C 0.668 177.343 176.600 0.126 0.000 0.984 44 E CA 1.588 57.865 56.400 -0.205 0.000 0.806 44 E CB 0.092 29.583 29.700 -0.348 0.000 0.750 44 E HN 0.811 nan 8.360 nan 0.000 0.458 45 N N -1.150 117.623 118.700 0.121 0.000 2.066 45 N HA -0.012 4.739 4.740 0.019 0.000 0.232 45 N C 0.753 176.371 175.510 0.179 0.000 1.316 45 N CA 0.166 53.324 53.050 0.180 0.000 0.847 45 N CB 0.430 38.994 38.487 0.127 0.000 1.165 45 N HN -0.022 nan 8.380 nan 0.000 0.471 46 E N 0.756 121.048 120.200 0.154 0.000 2.347 46 E HA 0.155 4.516 4.350 0.019 0.000 0.196 46 E C 1.241 177.984 176.600 0.238 0.000 1.008 46 E CA 0.756 57.258 56.400 0.170 0.000 0.852 46 E CB 0.048 29.837 29.700 0.150 0.000 0.783 46 E HN 0.309 nan 8.360 nan 0.000 0.505 47 M N 0.047 119.804 119.600 0.262 0.000 2.383 47 M HA 0.143 4.634 4.480 0.019 0.000 0.247 47 M C 0.083 176.595 176.300 0.353 0.000 1.117 47 M CA 0.019 55.527 55.300 0.346 0.000 0.995 47 M CB 0.450 33.243 32.600 0.323 0.000 1.480 47 M HN -0.146 nan 8.290 nan 0.000 0.485 48 K N 0.454 121.025 120.400 0.284 0.000 2.132 48 K HA 0.243 4.574 4.320 0.019 0.000 0.240 48 K C 1.067 177.813 176.600 0.243 0.000 1.036 48 K CA -0.238 56.204 56.287 0.257 0.000 0.888 48 K CB 1.122 33.779 32.500 0.261 0.000 1.071 48 K HN 0.052 nan 8.250 nan 0.000 0.502 49 I N 1.152 121.801 120.570 0.132 0.000 2.202 49 I HA -0.279 3.902 4.170 0.019 0.000 0.242 49 I C 2.014 178.113 176.117 -0.030 0.000 1.091 49 I CA 1.298 62.553 61.300 -0.075 0.000 1.368 49 I CB -0.459 37.320 38.000 -0.369 0.000 1.058 49 I HN 0.722 nan 8.210 nan 0.000 0.410 50 D N 1.892 122.264 120.400 -0.047 0.000 2.144 50 D HA -0.183 4.468 4.640 0.019 0.000 0.199 50 D C 2.017 178.344 176.300 0.045 0.000 0.984 50 D CA 1.613 55.593 54.000 -0.034 0.000 0.834 50 D CB -0.387 40.368 40.800 -0.074 0.000 0.955 50 D HN 0.336 nan 8.370 nan 0.000 0.465 51 A N 0.503 123.373 122.820 0.084 0.000 1.929 51 A HA -0.060 4.271 4.320 0.019 0.000 0.216 51 A C 2.389 180.027 177.584 0.091 0.000 1.176 51 A CA 2.363 54.457 52.037 0.094 0.000 0.628 51 A CB -0.929 18.147 19.000 0.128 0.000 0.816 51 A HN 0.471 nan 8.150 nan 0.000 0.444 52 T N -3.162 111.483 114.554 0.152 0.000 3.035 52 T HA 0.111 4.472 4.350 0.019 0.000 0.259 52 T C 0.738 175.466 174.700 0.048 0.000 1.078 52 T CA 1.018 63.171 62.100 0.089 0.000 1.132 52 T CB 0.026 69.066 68.868 0.287 0.000 0.900 52 T HN 0.441 nan 8.240 nan 0.000 0.480 53 E N 1.927 122.215 120.200 0.147 0.000 3.374 53 E HA 0.251 4.612 4.350 0.019 0.000 0.223 53 E C -2.162 174.542 176.600 0.174 0.000 1.210 53 E CA -2.172 54.226 56.400 -0.003 0.000 0.987 53 E CB 1.463 31.235 29.700 0.121 0.000 1.322 53 E HN 0.152 nan 8.360 nan 0.000 0.404 54 P HA -0.096 nan 4.420 nan 0.000 0.223 54 P C -0.107 177.321 177.300 0.214 0.000 1.151 54 P CA 0.822 64.008 63.100 0.143 0.000 0.787 54 P CB 0.418 32.138 31.700 0.034 0.000 0.788 55 Q N -0.629 119.125 119.800 -0.075 0.000 2.397 55 Q HA 0.307 4.658 4.340 0.019 0.000 0.275 55 Q C -0.232 175.156 176.000 -1.019 0.000 1.090 55 Q CA -0.992 54.528 55.803 -0.471 0.000 0.809 55 Q CB 2.385 30.941 28.738 -0.303 0.000 1.362 55 Q HN -0.005 nan 8.270 nan 0.000 0.431 56 R N -0.169 119.253 120.500 -1.797 0.000 2.502 56 R HA 0.199 4.550 4.340 0.019 0.000 0.292 56 R C 0.895 176.694 176.300 -0.834 0.000 0.998 56 R CA 1.739 56.794 56.100 -1.741 0.000 1.056 56 R CB -0.189 29.215 30.300 -1.493 0.000 0.939 56 R HN 0.927 nan 8.270 nan 0.000 0.411 57 G N 2.953 111.341 108.800 -0.686 0.000 2.184 57 G HA2 -0.310 3.661 3.960 0.019 0.000 0.264 57 G HA3 -0.310 3.661 3.960 0.019 0.000 0.264 57 G C -0.168 174.486 174.900 -0.410 0.000 0.975 57 G CA 0.364 45.206 45.100 -0.429 0.000 0.642 57 G HN 0.625 nan 8.290 nan 0.000 0.536 58 Q N 0.030 119.510 119.800 -0.533 0.000 2.456 58 Q HA 0.575 4.926 4.340 0.019 0.000 0.252 58 Q C -0.632 175.118 176.000 -0.418 0.000 1.042 58 Q CA -0.585 55.013 55.803 -0.341 0.000 0.766 58 Q CB 0.711 29.297 28.738 -0.252 0.000 1.196 58 Q HN 0.297 nan 8.270 nan 0.000 0.504 59 F N 1.559 121.401 119.950 -0.180 0.000 2.382 59 F HA 0.250 4.788 4.527 0.018 0.000 0.331 59 F C 0.918 176.481 175.800 -0.394 0.000 1.121 59 F CA -0.328 57.450 58.000 -0.370 0.000 1.183 59 F CB 0.727 39.420 39.000 -0.512 0.000 1.207 59 F HN 0.369 nan 8.300 nan 0.000 0.555 60 N N 2.363 120.850 118.700 -0.355 0.000 2.577 60 N HA 0.193 4.944 4.740 0.019 0.000 0.275 60 N C -0.911 174.415 175.510 -0.306 0.000 1.091 60 N CA -0.359 52.555 53.050 -0.227 0.000 0.843 60 N CB 0.295 38.726 38.487 -0.093 0.000 1.295 60 N HN 0.359 nan 8.380 nan 0.000 0.530 61 F N 1.018 120.970 119.950 0.003 0.000 2.660 61 F HA 0.226 4.764 4.527 0.018 0.000 0.302 61 F C 2.203 178.058 175.800 0.092 0.000 1.103 61 F CA -0.155 57.842 58.000 -0.006 0.000 1.340 61 F CB 0.149 38.947 39.000 -0.337 0.000 1.048 61 F HN 0.426 nan 8.300 nan 0.000 0.551 62 S N 0.417 116.233 115.700 0.193 0.000 2.348 62 S HA -0.208 4.273 4.470 0.019 0.000 0.221 62 S C 2.515 177.228 174.600 0.188 0.000 1.033 62 S CA 2.168 60.474 58.200 0.176 0.000 1.010 62 S CB -0.459 62.809 63.200 0.113 0.000 0.891 62 S HN 0.458 nan 8.310 nan 0.000 0.442 63 S N 1.469 117.267 115.700 0.164 0.000 2.387 63 S HA 0.144 4.626 4.470 0.019 0.000 0.226 63 S C 2.123 176.848 174.600 0.208 0.000 1.026 63 S CA 1.047 59.340 58.200 0.154 0.000 0.972 63 S CB -0.909 62.358 63.200 0.112 0.000 0.814 63 S HN 0.688 nan 8.310 nan 0.000 0.477 64 A N 2.435 125.427 122.820 0.286 0.000 1.877 64 A HA -0.122 4.209 4.320 0.019 0.000 0.216 64 A C 1.967 179.801 177.584 0.417 0.000 1.186 64 A CA 1.803 54.061 52.037 0.368 0.000 0.620 64 A CB -0.982 18.346 19.000 0.546 0.000 0.822 64 A HN 0.504 nan 8.150 nan 0.000 0.443 65 D N -1.025 119.644 120.400 0.449 0.000 2.178 65 D HA -0.113 4.538 4.640 0.019 0.000 0.202 65 D C 2.030 178.542 176.300 0.354 0.000 0.974 65 D CA 1.015 55.284 54.000 0.448 0.000 0.841 65 D CB -0.318 40.711 40.800 0.381 0.000 0.953 65 D HN 0.530 nan 8.370 nan 0.000 0.478 66 R N 0.629 121.290 120.500 0.269 0.000 2.081 66 R HA -0.114 4.237 4.340 0.019 0.000 0.235 66 R C 1.995 178.438 176.300 0.237 0.000 1.131 66 R CA 1.060 57.291 56.100 0.219 0.000 0.960 66 R CB -0.158 30.235 30.300 0.156 0.000 0.856 66 R HN 0.016 nan 8.270 nan 0.000 0.436 67 V N 0.217 120.261 119.914 0.217 0.000 2.307 67 V HA -0.249 3.882 4.120 0.019 0.000 0.245 67 V C 2.008 178.246 176.094 0.240 0.000 1.045 67 V CA 1.899 64.315 62.300 0.193 0.000 1.024 67 V CB -0.809 31.083 31.823 0.116 0.000 0.651 67 V HN 0.406 nan 8.190 nan 0.000 0.449 68 Y N 1.974 122.359 120.300 0.143 0.000 2.097 68 Y HA -0.274 4.287 4.550 0.019 0.000 0.282 68 Y C 2.555 178.530 175.900 0.126 0.000 1.152 68 Y CA 2.233 60.392 58.100 0.099 0.000 1.136 68 Y CB -0.364 38.173 38.460 0.128 0.000 0.975 68 Y HN 0.274 nan 8.280 nan 0.000 0.498 69 N N -0.463 118.347 118.700 0.184 0.000 2.166 69 N HA -0.227 4.524 4.740 0.019 0.000 0.186 69 N C 1.566 177.088 175.510 0.020 0.000 1.019 69 N CA 1.528 54.623 53.050 0.074 0.000 0.856 69 N CB -1.127 37.475 38.487 0.192 0.000 0.993 69 N HN 0.655 nan 8.380 nan 0.000 0.426 70 W N 2.115 123.394 121.300 -0.034 0.000 2.338 70 W HA -0.143 4.529 4.660 0.021 0.000 0.304 70 W C 2.361 178.823 176.519 -0.094 0.000 1.212 70 W CA 2.405 59.726 57.345 -0.040 0.000 1.264 70 W CB -0.347 29.111 29.460 -0.002 0.000 1.142 70 W HN 0.085 nan 8.180 nan 0.000 0.512 71 A N 0.045 122.902 122.820 0.061 0.000 1.865 71 A HA -0.241 4.091 4.320 0.019 0.000 0.217 71 A C 2.123 179.502 177.584 -0.343 0.000 1.191 71 A CA 2.870 54.822 52.037 -0.142 0.000 0.623 71 A CB -1.659 17.292 19.000 -0.081 0.000 0.826 71 A HN 0.603 nan 8.150 nan 0.000 0.444 72 V N -0.623 119.051 119.914 -0.400 0.000 2.453 72 V HA -0.254 3.877 4.120 0.019 0.000 0.247 72 V C 2.085 178.012 176.094 -0.278 0.000 1.048 72 V CA 2.541 64.628 62.300 -0.355 0.000 1.049 72 V CB -0.880 30.689 31.823 -0.422 0.000 0.672 72 V HN 0.659 nan 8.190 nan 0.000 0.457 73 Q N 0.504 120.132 119.800 -0.286 0.000 2.226 73 Q HA -0.077 4.274 4.340 0.019 0.000 0.204 73 Q C 1.449 177.248 176.000 -0.336 0.000 0.975 73 Q CA 1.631 57.278 55.803 -0.260 0.000 0.866 73 Q CB -0.199 28.400 28.738 -0.231 0.000 0.915 73 Q HN 0.680 nan 8.270 nan 0.000 0.440 74 N N -0.880 117.522 118.700 -0.497 0.000 2.251 74 N HA 0.084 4.835 4.740 0.019 0.000 0.217 74 N C 0.181 175.491 175.510 -0.335 0.000 1.124 74 N CA 0.703 53.440 53.050 -0.522 0.000 0.843 74 N CB 1.420 39.310 38.487 -0.995 0.000 1.024 74 N HN 0.322 nan 8.380 nan 0.000 0.501 75 G N 1.283 109.932 108.800 -0.252 0.000 2.147 75 G HA2 -0.287 3.685 3.960 0.019 0.000 0.244 75 G HA3 -0.287 3.685 3.960 0.019 0.000 0.244 75 G C -0.111 174.710 174.900 -0.131 0.000 1.005 75 G CA 0.306 45.309 45.100 -0.162 0.000 0.713 75 G HN 0.266 nan 8.290 nan 0.000 0.515 76 K N 0.154 120.457 120.400 -0.162 0.000 2.156 76 K HA 0.646 4.977 4.320 0.019 0.000 0.250 76 K C 0.721 177.239 176.600 -0.137 0.000 0.955 76 K CA -0.602 55.620 56.287 -0.109 0.000 0.855 76 K CB 1.315 33.772 32.500 -0.071 0.000 1.101 76 K HN 0.375 nan 8.250 nan 0.000 0.434 77 Q N 0.262 119.990 119.800 -0.120 0.000 2.316 77 Q HA 0.482 4.833 4.340 0.019 0.000 0.215 77 Q C -0.698 175.196 176.000 -0.176 0.000 1.020 77 Q CA -0.836 54.880 55.803 -0.145 0.000 0.970 77 Q CB 1.146 29.799 28.738 -0.142 0.000 1.187 77 Q HN 0.205 nan 8.270 nan 0.000 0.546 78 V N 1.054 120.860 119.914 -0.181 0.000 2.638 78 V HA 0.364 4.495 4.120 0.019 0.000 0.306 78 V C -0.727 175.198 176.094 -0.281 0.000 1.052 78 V CA -0.800 61.380 62.300 -0.200 0.000 0.885 78 V CB 1.827 33.575 31.823 -0.126 0.000 0.999 78 V HN 0.633 nan 8.190 nan 0.000 0.424 79 R N 2.641 122.966 120.500 -0.292 0.000 2.254 79 R HA 0.556 4.907 4.340 0.019 0.000 0.318 79 R C 0.461 176.511 176.300 -0.417 0.000 1.031 79 R CA -0.359 55.548 56.100 -0.322 0.000 0.905 79 R CB 1.503 31.680 30.300 -0.204 0.000 1.050 79 R HN 0.891 nan 8.270 nan 0.000 0.456 80 G N 1.603 109.923 108.800 -0.800 0.000 2.370 80 G HA2 0.184 4.155 3.960 0.019 0.000 0.272 80 G HA3 0.184 4.155 3.960 0.019 0.000 0.272 80 G C -0.983 173.767 174.900 -0.250 0.000 1.208 80 G CA -0.048 44.346 45.100 -1.177 0.000 0.856 80 G HN 0.667 nan 8.290 nan 0.000 0.500 81 H N 0.087 119.141 119.070 -0.027 0.000 3.018 81 H HA 0.605 5.173 4.556 0.019 0.000 0.334 81 H C -0.834 174.624 175.328 0.217 0.000 0.983 81 H CA -0.308 55.806 56.048 0.111 0.000 1.363 81 H CB 2.085 31.870 29.762 0.037 0.000 1.668 81 H HN 0.643 nan 8.280 nan 0.000 0.513 82 T N 4.669 119.172 114.554 -0.084 0.000 2.923 82 T HA 0.267 4.628 4.350 0.019 0.000 0.311 82 T C 0.352 175.102 174.700 0.082 0.000 1.183 82 T CA -0.658 61.354 62.100 -0.147 0.000 1.020 82 T CB 1.114 69.535 68.868 -0.746 0.000 1.165 82 T HN 0.586 nan 8.240 nan 0.000 0.482 83 L N 2.058 123.333 121.223 0.087 0.000 2.354 83 L HA 0.569 4.920 4.340 0.019 0.000 0.212 83 L C 1.090 178.073 176.870 0.188 0.000 1.091 83 L CA 0.235 55.148 54.840 0.123 0.000 0.828 83 L CB 0.083 42.089 42.059 -0.088 0.000 0.973 83 L HN 0.711 nan 8.230 nan 0.000 0.461 84 A N -0.867 122.053 122.820 0.166 0.000 2.442 84 A HA 0.552 4.883 4.320 0.019 0.000 0.284 84 A C -2.111 175.717 177.584 0.406 0.000 1.058 84 A CA -0.212 51.985 52.037 0.267 0.000 0.738 84 A CB 0.963 20.166 19.000 0.339 0.000 1.242 84 A HN 0.134 nan 8.150 nan 0.000 0.421 85 W N 4.000 125.346 121.300 0.077 0.000 3.419 85 W HA 0.351 5.021 4.660 0.017 0.000 0.298 85 W C 0.592 177.074 176.519 -0.061 0.000 1.260 85 W CA -0.815 56.563 57.345 0.055 0.000 1.199 85 W CB 0.790 30.210 29.460 -0.067 0.000 1.349 85 W HN 0.832 nan 8.180 nan 0.000 0.557 86 H N 1.021 120.084 119.070 -0.013 0.000 2.495 86 H HA 0.105 4.672 4.556 0.018 0.000 0.287 86 H C 0.223 175.231 175.328 -0.533 0.000 1.033 86 H CA 1.216 57.100 56.048 -0.272 0.000 1.307 86 H CB -0.023 29.642 29.762 -0.161 0.000 1.401 86 H HN 0.086 nan 8.280 nan 0.000 0.555 87 S N 0.091 114.690 115.700 -1.835 0.000 2.617 87 S HA 0.181 4.662 4.470 0.019 0.000 0.283 87 S C -0.005 173.845 174.600 -1.249 0.000 1.189 87 S CA -0.411 56.761 58.200 -1.714 0.000 1.036 87 S CB 0.795 62.622 63.200 -2.289 0.000 1.014 87 S HN 0.560 nan 8.310 nan 0.000 0.522 88 Q N 0.517 119.874 119.800 -0.739 0.000 2.475 88 Q HA -0.205 4.146 4.340 0.019 0.000 0.280 88 Q C -0.551 175.254 176.000 -0.326 0.000 1.234 88 Q CA 0.672 56.230 55.803 -0.408 0.000 0.873 88 Q CB -1.339 27.246 28.738 -0.255 0.000 1.256 88 Q HN 0.685 nan 8.270 nan 0.000 0.475 89 Q N 1.235 120.805 119.800 -0.383 0.000 2.327 89 Q HA 0.278 4.630 4.340 0.019 0.000 0.254 89 Q C -1.920 173.853 176.000 -0.379 0.000 0.952 89 Q CA -1.653 53.914 55.803 -0.393 0.000 0.884 89 Q CB 0.677 29.164 28.738 -0.418 0.000 1.224 89 Q HN 0.113 nan 8.270 nan 0.000 0.422 90 P HA -0.050 nan 4.420 nan 0.000 0.272 90 P C 0.391 177.405 177.300 -0.477 0.000 1.223 90 P CA 0.080 62.925 63.100 -0.426 0.000 0.784 90 P CB 0.639 32.062 31.700 -0.462 0.000 0.923 91 G N 2.074 110.727 108.800 -0.245 0.000 2.469 91 G HA2 -0.259 3.712 3.960 0.019 0.000 0.219 91 G HA3 -0.259 3.712 3.960 0.019 0.000 0.219 91 G C 1.389 176.202 174.900 -0.144 0.000 1.150 91 G CA 0.528 45.532 45.100 -0.159 0.000 0.763 91 G HN 0.770 nan 8.290 nan 0.000 0.561 92 W N -0.032 121.217 121.300 -0.084 0.000 2.363 92 W HA -0.004 4.668 4.660 0.019 0.000 0.296 92 W C 2.097 178.565 176.519 -0.085 0.000 1.212 92 W CA 1.094 58.391 57.345 -0.081 0.000 1.260 92 W CB -0.796 28.612 29.460 -0.086 0.000 1.131 92 W HN 0.290 nan 8.180 nan 0.000 0.530 93 M N 1.406 120.488 119.600 -0.864 0.000 2.288 93 M HA -0.131 4.361 4.480 0.019 0.000 0.266 93 M C 2.447 178.518 176.300 -0.383 0.000 1.072 93 M CA 1.534 56.366 55.300 -0.780 0.000 1.132 93 M CB -0.272 31.580 32.600 -1.247 0.000 1.386 93 M HN -0.015 nan 8.290 nan 0.000 0.432 94 Q N -0.437 119.155 119.800 -0.347 0.000 2.181 94 Q HA -0.133 4.218 4.340 0.019 0.000 0.205 94 Q C 1.726 177.643 176.000 -0.138 0.000 0.980 94 Q CA 1.744 57.413 55.803 -0.224 0.000 0.862 94 Q CB -0.115 28.505 28.738 -0.197 0.000 0.905 94 Q HN 0.489 nan 8.270 nan 0.000 0.429 95 S N 0.214 115.856 115.700 -0.095 0.000 2.561 95 S HA 0.080 4.561 4.470 0.019 0.000 0.225 95 S C 0.635 175.221 174.600 -0.024 0.000 0.977 95 S CA 0.253 58.429 58.200 -0.039 0.000 0.926 95 S CB 0.103 63.306 63.200 0.005 0.000 0.769 95 S HN 0.196 nan 8.310 nan 0.000 0.533 96 L N 1.813 123.015 121.223 -0.035 0.000 2.343 96 L HA 0.531 4.883 4.340 0.019 0.000 0.275 96 L C 0.290 177.133 176.870 -0.046 0.000 1.056 96 L CA -0.507 54.326 54.840 -0.013 0.000 0.804 96 L CB 1.473 43.548 42.059 0.027 0.000 1.203 96 L HN 0.127 nan 8.230 nan 0.000 0.440 97 S N 0.030 115.712 115.700 -0.030 0.000 2.651 97 S HA 0.873 5.354 4.470 0.019 0.000 0.279 97 S C 0.046 174.632 174.600 -0.023 0.000 1.148 97 S CA -0.201 57.974 58.200 -0.042 0.000 0.837 97 S CB 1.654 64.831 63.200 -0.039 0.000 1.138 97 S HN 1.142 nan 8.310 nan 0.000 0.478 98 G N 1.785 110.569 108.800 -0.026 0.000 2.596 98 G HA2 -0.313 3.659 3.960 0.019 0.000 0.295 98 G HA3 -0.313 3.659 3.960 0.019 0.000 0.295 98 G C 0.986 175.891 174.900 0.008 0.000 1.240 98 G CA 0.554 45.651 45.100 -0.006 0.000 0.985 98 G HN 1.470 nan 8.290 nan 0.000 0.555 99 S N 0.441 116.151 115.700 0.017 0.000 2.399 99 S HA 0.044 4.525 4.470 0.019 0.000 0.231 99 S C 2.784 177.403 174.600 0.031 0.000 1.022 99 S CA 2.132 60.347 58.200 0.027 0.000 0.983 99 S CB -0.572 62.643 63.200 0.024 0.000 0.803 99 S HN 1.487 nan 8.310 nan 0.000 0.480 100 A N 1.260 124.096 122.820 0.027 0.000 1.898 100 A HA -0.003 4.328 4.320 0.019 0.000 0.216 100 A C 2.085 179.701 177.584 0.053 0.000 1.181 100 A CA 1.207 53.267 52.037 0.038 0.000 0.620 100 A CB -0.671 18.349 19.000 0.034 0.000 0.819 100 A HN 0.427 nan 8.150 nan 0.000 0.442 101 L N -0.215 121.026 121.223 0.031 0.000 2.046 101 L HA -0.128 4.224 4.340 0.019 0.000 0.208 101 L C 2.372 179.266 176.870 0.040 0.000 1.077 101 L CA 2.458 57.310 54.840 0.020 0.000 0.747 101 L CB -0.647 41.389 42.059 -0.038 0.000 0.896 101 L HN 0.383 nan 8.230 nan 0.000 0.432 102 R N -0.273 120.252 120.500 0.043 0.000 2.083 102 R HA -0.225 4.126 4.340 0.019 0.000 0.237 102 R C 2.363 178.711 176.300 0.081 0.000 1.137 102 R CA 2.041 58.182 56.100 0.068 0.000 0.951 102 R CB -0.847 29.493 30.300 0.066 0.000 0.851 102 R HN 0.552 nan 8.270 nan 0.000 0.434 103 Q N -0.266 119.578 119.800 0.073 0.000 2.084 103 Q HA -0.008 4.343 4.340 0.019 0.000 0.202 103 Q C 1.883 177.948 176.000 0.109 0.000 0.978 103 Q CA 2.332 58.182 55.803 0.078 0.000 0.844 103 Q CB -0.526 28.248 28.738 0.060 0.000 0.898 103 Q HN 0.418 nan 8.270 nan 0.000 0.426 104 A N 0.243 123.143 122.820 0.134 0.000 1.933 104 A HA -0.174 4.157 4.320 0.019 0.000 0.218 104 A C 2.146 179.869 177.584 0.232 0.000 1.175 104 A CA 1.615 53.783 52.037 0.218 0.000 0.628 104 A CB -0.704 18.488 19.000 0.321 0.000 0.814 104 A HN 0.608 nan 8.150 nan 0.000 0.444 105 M N -0.465 119.231 119.600 0.160 0.000 2.086 105 M HA -0.135 4.356 4.480 0.019 0.000 0.261 105 M C 1.983 178.392 176.300 0.181 0.000 1.067 105 M CA 1.905 57.302 55.300 0.161 0.000 1.116 105 M CB -0.324 32.352 32.600 0.126 0.000 1.348 105 M HN 0.435 nan 8.290 nan 0.000 0.407 106 I N 0.502 121.156 120.570 0.139 0.000 2.179 106 I HA -0.337 3.845 4.170 0.019 0.000 0.242 106 I C 1.827 178.012 176.117 0.113 0.000 1.088 106 I CA 1.409 62.771 61.300 0.104 0.000 1.357 106 I CB -0.702 37.346 38.000 0.080 0.000 1.051 106 I HN 0.301 nan 8.210 nan 0.000 0.409 107 D N -0.401 120.087 120.400 0.147 0.000 2.144 107 D HA -0.244 4.407 4.640 0.019 0.000 0.199 107 D C 1.989 178.440 176.300 0.251 0.000 0.984 107 D CA 1.487 55.588 54.000 0.169 0.000 0.834 107 D CB -0.428 40.471 40.800 0.165 0.000 0.955 107 D HN 0.438 nan 8.370 nan 0.000 0.465 108 H N 0.413 119.620 119.070 0.229 0.000 2.321 108 H HA -0.008 4.559 4.556 0.019 0.000 0.300 108 H C 2.157 177.591 175.328 0.177 0.000 1.087 108 H CA 1.296 57.527 56.048 0.305 0.000 1.319 108 H CB -0.329 29.585 29.762 0.254 0.000 1.379 108 H HN 0.049 nan 8.280 nan 0.000 0.501 109 I N 0.338 120.936 120.570 0.047 0.000 2.118 109 I HA -0.351 3.830 4.170 0.019 0.000 0.241 109 I C 2.134 178.139 176.117 -0.186 0.000 1.070 109 I CA 1.473 62.698 61.300 -0.124 0.000 1.327 109 I CB -0.368 37.586 38.000 -0.077 0.000 1.034 109 I HN 0.388 nan 8.210 nan 0.000 0.405 110 N N 1.001 119.649 118.700 -0.087 0.000 2.120 110 N HA -0.125 4.626 4.740 0.019 0.000 0.188 110 N C 1.877 177.295 175.510 -0.153 0.000 1.024 110 N CA 1.716 54.709 53.050 -0.095 0.000 0.852 110 N CB -0.708 37.761 38.487 -0.029 0.000 1.003 110 N HN 0.458 nan 8.380 nan 0.000 0.424 111 G N 0.632 109.330 108.800 -0.170 0.000 2.402 111 G HA2 -0.129 3.842 3.960 0.019 0.000 0.216 111 G HA3 -0.129 3.842 3.960 0.019 0.000 0.216 111 G C 1.746 176.339 174.900 -0.511 0.000 1.162 111 G CA 0.643 45.474 45.100 -0.449 0.000 0.777 111 G HN 0.183 nan 8.290 nan 0.000 0.539 112 V N 1.103 120.794 119.914 -0.372 0.000 2.307 112 V HA -0.151 3.980 4.120 0.019 0.000 0.245 112 V C 2.894 178.923 176.094 -0.109 0.000 1.045 112 V CA 1.933 64.162 62.300 -0.118 0.000 1.024 112 V CB -0.420 31.342 31.823 -0.103 0.000 0.651 112 V HN 0.342 nan 8.190 nan 0.000 0.449 113 M N -0.128 119.311 119.600 -0.268 0.000 2.159 113 M HA -0.126 4.365 4.480 0.019 0.000 0.263 113 M C 2.365 178.618 176.300 -0.078 0.000 1.063 113 M CA 1.913 57.099 55.300 -0.191 0.000 1.110 113 M CB -0.566 31.829 32.600 -0.341 0.000 1.374 113 M HN 0.411 nan 8.290 nan 0.000 0.411 114 A N -0.567 122.162 122.820 -0.151 0.000 1.902 114 A HA -0.243 4.088 4.320 0.019 0.000 0.217 114 A C 1.805 179.258 177.584 -0.220 0.000 1.181 114 A CA 2.099 54.045 52.037 -0.151 0.000 0.623 114 A CB -1.088 17.821 19.000 -0.153 0.000 0.818 114 A HN 0.559 nan 8.150 nan 0.000 0.443 115 H N -2.240 116.541 119.070 -0.481 0.000 2.421 115 H HA -0.129 4.439 4.556 0.018 0.000 0.298 115 H C 0.571 175.400 175.328 -0.831 0.000 1.087 115 H CA 1.845 57.397 56.048 -0.827 0.000 1.330 115 H CB -0.136 28.678 29.762 -1.579 0.000 1.388 115 H HN 0.555 nan 8.280 nan 0.000 0.526 116 Y N 0.129 120.283 120.300 -0.243 0.000 2.681 116 Y HA 0.234 4.796 4.550 0.019 0.000 0.267 116 Y C 0.520 176.367 175.900 -0.088 0.000 1.166 116 Y CA -0.557 57.413 58.100 -0.216 0.000 1.209 116 Y CB 0.002 38.448 38.460 -0.023 0.000 1.161 116 Y HN -0.039 nan 8.280 nan 0.000 0.534 117 K N 0.624 121.019 120.400 -0.008 0.000 2.472 117 K HA 0.227 4.558 4.320 0.019 0.000 0.280 117 K C 1.259 177.878 176.600 0.031 0.000 1.028 117 K CA 1.260 57.566 56.287 0.032 0.000 1.045 117 K CB -0.042 32.442 32.500 -0.027 0.000 0.902 117 K HN 0.598 nan 8.250 nan 0.000 0.478 118 G N 3.657 112.500 108.800 0.071 0.000 2.184 118 G HA2 -0.302 3.669 3.960 0.019 0.000 0.264 118 G HA3 -0.302 3.669 3.960 0.019 0.000 0.264 118 G C 0.552 175.492 174.900 0.065 0.000 0.975 118 G CA 0.705 45.839 45.100 0.057 0.000 0.642 118 G HN 0.726 nan 8.290 nan 0.000 0.536 119 K N -0.666 119.786 120.400 0.086 0.000 2.355 119 K HA 0.379 4.710 4.320 0.019 0.000 0.198 119 K C 0.314 176.978 176.600 0.107 0.000 1.039 119 K CA 0.008 56.367 56.287 0.119 0.000 1.075 119 K CB 0.862 33.425 32.500 0.106 0.000 0.870 119 K HN 0.314 nan 8.250 nan 0.000 0.540 120 I N 2.043 122.632 120.570 0.032 0.000 2.418 120 I HA 0.033 4.214 4.170 0.019 0.000 0.287 120 I C 1.371 177.423 176.117 -0.109 0.000 1.008 120 I CA -0.373 60.842 61.300 -0.141 0.000 1.104 120 I CB 1.592 39.353 38.000 -0.398 0.000 1.264 120 I HN -0.182 nan 8.210 nan 0.000 0.438 121 V N 3.655 123.492 119.914 -0.127 0.000 2.453 121 V HA 0.034 4.166 4.120 0.019 0.000 0.247 121 V C 0.641 176.708 176.094 -0.046 0.000 1.048 121 V CA 1.113 63.374 62.300 -0.065 0.000 1.049 121 V CB -0.594 31.180 31.823 -0.083 0.000 0.672 121 V HN 0.798 nan 8.190 nan 0.000 0.457 122 Q N -1.578 118.146 119.800 -0.126 0.000 2.315 122 Q HA 0.483 4.834 4.340 0.019 0.000 0.273 122 Q C -2.019 173.888 176.000 -0.155 0.000 1.053 122 Q CA -0.398 55.376 55.803 -0.049 0.000 0.817 122 Q CB 2.460 31.184 28.738 -0.024 0.000 1.326 122 Q HN 0.559 nan 8.270 nan 0.000 0.423 123 W N 1.667 122.986 121.300 0.031 0.000 2.529 123 W HA 0.306 4.977 4.660 0.019 0.000 0.321 123 W C -0.479 176.046 176.519 0.010 0.000 1.047 123 W CA -0.466 56.887 57.345 0.013 0.000 1.216 123 W CB 1.478 30.935 29.460 -0.005 0.000 1.357 123 W HN 0.441 nan 8.180 nan 0.000 0.489 124 D N 3.371 123.939 120.400 0.280 0.000 2.416 124 D HA 0.037 4.688 4.640 0.019 0.000 0.240 124 D C 1.155 177.512 176.300 0.095 0.000 1.250 124 D CA 0.252 54.335 54.000 0.139 0.000 0.967 124 D CB 1.066 41.924 40.800 0.096 0.000 1.059 124 D HN 0.114 nan 8.370 nan 0.000 0.512 125 V N 1.826 121.733 119.914 -0.012 0.000 2.307 125 V HA -0.112 4.019 4.120 0.019 0.000 0.245 125 V C 1.088 177.064 176.094 -0.195 0.000 1.045 125 V CA 1.020 63.177 62.300 -0.238 0.000 1.024 125 V CB 0.090 31.474 31.823 -0.732 0.000 0.651 125 V HN 0.261 nan 8.190 nan 0.000 0.449 126 V N 0.525 120.353 119.914 -0.144 0.000 2.656 126 V HA 0.516 4.647 4.120 0.019 0.000 0.307 126 V C -0.829 175.169 176.094 -0.160 0.000 1.051 126 V CA -0.741 61.558 62.300 -0.002 0.000 0.893 126 V CB 1.899 33.806 31.823 0.141 0.000 0.999 126 V HN 0.412 nan 8.190 nan 0.000 0.426 127 N N 2.049 120.664 118.700 -0.140 0.000 2.284 127 N HA 0.405 5.156 4.740 0.019 0.000 0.300 127 N C -0.289 175.224 175.510 0.005 0.000 1.047 127 N CA -0.454 52.377 53.050 -0.366 0.000 0.821 127 N CB 1.501 39.436 38.487 -0.919 0.000 1.337 127 N HN 0.760 nan 8.380 nan 0.000 0.482 128 E N 0.817 121.017 120.200 0.001 0.000 2.320 128 E HA -0.236 4.125 4.350 0.019 0.000 0.234 128 E C -0.196 176.638 176.600 0.391 0.000 1.183 128 E CA 0.584 57.175 56.400 0.318 0.000 0.713 128 E CB -1.412 28.688 29.700 0.666 0.000 1.226 128 E HN 0.593 nan 8.360 nan 0.000 0.382 129 A N -0.307 122.715 122.820 0.336 0.000 2.169 129 A HA 0.195 4.526 4.320 0.019 0.000 0.212 129 A C 0.379 177.834 177.584 -0.215 0.000 1.153 129 A CA 0.406 52.547 52.037 0.172 0.000 0.756 129 A CB 0.196 19.180 19.000 -0.026 0.000 0.813 129 A HN 0.206 nan 8.150 nan 0.000 0.471 130 F N -0.272 119.803 119.950 0.208 0.000 2.425 130 F HA 0.615 5.153 4.527 0.018 0.000 0.331 130 F C 0.824 176.654 175.800 0.051 0.000 1.085 130 F CA -0.946 57.113 58.000 0.098 0.000 1.028 130 F CB 1.239 40.274 39.000 0.059 0.000 1.177 130 F HN 0.108 nan 8.300 nan 0.000 0.487 131 A N 2.038 124.993 122.820 0.224 0.000 2.386 131 A HA 0.276 4.607 4.320 0.019 0.000 0.248 131 A C -0.068 177.595 177.584 0.132 0.000 1.082 131 A CA -0.625 51.494 52.037 0.138 0.000 0.789 131 A CB 0.059 19.122 19.000 0.106 0.000 1.025 131 A HN 0.697 nan 8.150 nan 0.000 0.490 132 D N -0.158 120.310 120.400 0.114 0.000 2.358 132 D HA 0.507 5.158 4.640 0.019 0.000 0.244 132 D C 0.902 177.235 176.300 0.055 0.000 1.163 132 D CA 1.534 55.602 54.000 0.113 0.000 0.945 132 D CB 1.145 42.051 40.800 0.177 0.000 1.152 132 D HN 1.148 nan 8.370 nan 0.000 0.451 133 G N -0.119 108.681 108.800 -0.001 0.000 2.548 133 G HA2 -0.216 3.755 3.960 0.019 0.000 0.208 133 G HA3 -0.216 3.755 3.960 0.019 0.000 0.208 133 G C 0.489 175.328 174.900 -0.101 0.000 1.308 133 G CA 0.074 45.128 45.100 -0.077 0.000 0.924 133 G HN 0.348 nan 8.290 nan 0.000 0.540 134 S N 0.131 115.771 115.700 -0.101 0.000 2.558 134 S HA 0.156 4.637 4.470 0.019 0.000 0.217 134 S C 2.451 177.014 174.600 -0.062 0.000 0.975 134 S CA 1.379 59.515 58.200 -0.106 0.000 0.912 134 S CB 0.065 63.200 63.200 -0.108 0.000 0.776 134 S HN 1.593 nan 8.310 nan 0.000 0.526 135 S N 1.188 116.871 115.700 -0.029 0.000 2.414 135 S HA 0.202 4.684 4.470 0.019 0.000 0.227 135 S C 1.787 176.389 174.600 0.004 0.000 1.022 135 S CA 0.807 59.002 58.200 -0.008 0.000 0.958 135 S CB -0.672 62.536 63.200 0.013 0.000 0.797 135 S HN 0.700 nan 8.310 nan 0.000 0.493 136 G N 1.399 110.207 108.800 0.013 0.000 2.168 136 G HA2 -0.136 3.836 3.960 0.019 0.000 0.257 136 G HA3 -0.136 3.836 3.960 0.019 0.000 0.257 136 G C 0.294 175.277 174.900 0.138 0.000 0.997 136 G CA 0.284 45.397 45.100 0.021 0.000 0.708 136 G HN 1.261 nan 8.290 nan 0.000 0.520 137 A N -0.191 122.716 122.820 0.145 0.000 2.346 137 A HA 0.693 5.024 4.320 0.019 0.000 0.252 137 A C 0.995 178.736 177.584 0.260 0.000 1.089 137 A CA -0.272 51.868 52.037 0.171 0.000 0.797 137 A CB 0.389 19.447 19.000 0.098 0.000 1.047 137 A HN 0.399 nan 8.150 nan 0.000 0.494 138 R N 0.693 121.297 120.500 0.172 0.000 2.590 138 R HA 0.077 4.428 4.340 0.019 0.000 0.274 138 R C 0.557 176.892 176.300 0.057 0.000 1.061 138 R CA -0.156 55.972 56.100 0.048 0.000 1.081 138 R CB 0.226 30.550 30.300 0.042 0.000 0.984 138 R HN 0.803 nan 8.270 nan 0.000 0.448 139 R N 1.576 122.094 120.500 0.029 0.000 2.640 139 R HA -0.102 4.249 4.340 0.019 0.000 0.270 139 R C -0.432 175.853 176.300 -0.025 0.000 1.024 139 R CA 0.020 56.116 56.100 -0.006 0.000 1.085 139 R CB 0.334 30.596 30.300 -0.065 0.000 0.963 139 R HN 0.446 nan 8.270 nan 0.000 0.426 140 D N 1.752 122.122 120.400 -0.049 0.000 2.348 140 D HA 0.150 4.802 4.640 0.019 0.000 0.253 140 D C -1.151 175.084 176.300 -0.108 0.000 1.161 140 D CA 0.423 54.387 54.000 -0.061 0.000 0.876 140 D CB 0.772 41.545 40.800 -0.044 0.000 1.160 140 D HN 0.571 nan 8.370 nan 0.000 0.459 141 S N 2.318 117.942 115.700 -0.127 0.000 2.611 141 S HA 0.226 4.707 4.470 0.019 0.000 0.268 141 S C 0.821 175.301 174.600 -0.200 0.000 1.156 141 S CA -0.757 57.348 58.200 -0.158 0.000 0.817 141 S CB 0.700 63.794 63.200 -0.176 0.000 1.122 141 S HN 0.406 nan 8.310 nan 0.000 0.466 142 N N 1.448 120.028 118.700 -0.200 0.000 2.104 142 N HA -0.142 4.609 4.740 0.019 0.000 0.190 142 N C 1.557 176.886 175.510 -0.303 0.000 1.024 142 N CA 1.878 54.805 53.050 -0.206 0.000 0.853 142 N CB -1.145 37.236 38.487 -0.177 0.000 1.008 142 N HN 0.664 nan 8.380 nan 0.000 0.424 143 L N -0.221 120.710 121.223 -0.487 0.000 1.989 143 L HA -0.189 4.162 4.340 0.019 0.000 0.211 143 L C 2.879 179.137 176.870 -1.020 0.000 1.071 143 L CA 1.740 56.067 54.840 -0.855 0.000 0.749 143 L CB -0.652 40.552 42.059 -1.425 0.000 0.890 143 L HN 0.245 nan 8.230 nan 0.000 0.431 144 Q N 0.482 119.778 119.800 -0.839 0.000 2.124 144 Q HA -0.182 4.169 4.340 0.019 0.000 0.202 144 Q C 2.182 178.112 176.000 -0.117 0.000 0.977 144 Q CA 1.592 57.196 55.803 -0.332 0.000 0.850 144 Q CB -0.110 28.610 28.738 -0.028 0.000 0.901 144 Q HN 0.274 nan 8.270 nan 0.000 0.429 145 R N -0.143 120.270 120.500 -0.145 0.000 2.237 145 R HA -0.050 4.301 4.340 0.019 0.000 0.219 145 R C 2.276 178.548 176.300 -0.048 0.000 1.080 145 R CA 1.095 57.152 56.100 -0.070 0.000 0.995 145 R CB -0.255 30.001 30.300 -0.074 0.000 0.875 145 R HN 0.441 nan 8.270 nan 0.000 0.462 146 S N -0.582 115.070 115.700 -0.079 0.000 2.481 146 S HA 0.071 4.553 4.470 0.019 0.000 0.231 146 S C 0.817 175.448 174.600 0.053 0.000 0.996 146 S CA 0.443 58.630 58.200 -0.021 0.000 0.942 146 S CB 0.403 63.581 63.200 -0.037 0.000 0.768 146 S HN 0.431 nan 8.310 nan 0.000 0.520 147 G N 0.278 109.137 108.800 0.099 0.000 2.312 147 G HA2 0.072 4.044 3.960 0.019 0.000 0.347 147 G HA3 0.072 4.044 3.960 0.019 0.000 0.347 147 G C -0.282 174.781 174.900 0.271 0.000 1.564 147 G CA -0.445 44.745 45.100 0.150 0.000 0.981 147 G HN -0.005 nan 8.290 nan 0.000 0.678 148 N N 0.392 119.217 118.700 0.208 0.000 2.272 148 N HA -0.110 4.641 4.740 0.019 0.000 0.185 148 N C 1.764 177.388 175.510 0.189 0.000 1.014 148 N CA 1.648 54.826 53.050 0.213 0.000 0.870 148 N CB -0.009 38.557 38.487 0.131 0.000 0.975 148 N HN 0.804 nan 8.380 nan 0.000 0.433 149 D N 0.376 120.881 120.400 0.175 0.000 2.363 149 D HA -0.127 4.524 4.640 0.019 0.000 0.226 149 D C 1.896 178.296 176.300 0.167 0.000 1.020 149 D CA -0.009 54.067 54.000 0.127 0.000 0.892 149 D CB -0.875 39.982 40.800 0.096 0.000 0.900 149 D HN 0.498 nan 8.370 nan 0.000 0.531 150 W N 1.437 122.785 121.300 0.080 0.000 2.338 150 W HA -0.148 4.523 4.660 0.018 0.000 0.304 150 W C 1.545 178.137 176.519 0.123 0.000 1.212 150 W CA 0.267 57.661 57.345 0.081 0.000 1.264 150 W CB -1.075 28.427 29.460 0.069 0.000 1.142 150 W HN -0.060 nan 8.180 nan 0.000 0.512 151 I N 2.082 122.377 120.570 -0.458 0.000 2.163 151 I HA -0.320 3.862 4.170 0.019 0.000 0.240 151 I C 2.860 179.008 176.117 0.052 0.000 1.081 151 I CA 2.364 63.422 61.300 -0.402 0.000 1.353 151 I CB -0.817 36.920 38.000 -0.439 0.000 1.054 151 I HN 0.036 nan 8.210 nan 0.000 0.407 152 E N 1.409 121.565 120.200 -0.073 0.000 2.118 152 E HA -0.188 4.174 4.350 0.019 0.000 0.195 152 E C 2.192 178.756 176.600 -0.061 0.000 0.992 152 E CA 1.619 57.852 56.400 -0.278 0.000 0.804 152 E CB -0.575 28.814 29.700 -0.518 0.000 0.741 152 E HN 0.318 nan 8.360 nan 0.000 0.458 153 V N 1.917 121.841 119.914 0.016 0.000 2.343 153 V HA -0.262 3.869 4.120 0.019 0.000 0.247 153 V C 2.699 178.826 176.094 0.056 0.000 1.051 153 V CA 1.865 64.195 62.300 0.049 0.000 1.036 153 V CB -0.796 31.081 31.823 0.091 0.000 0.654 153 V HN 0.504 nan 8.190 nan 0.000 0.451 154 A N -0.432 122.433 122.820 0.076 0.000 1.908 154 A HA -0.211 4.120 4.320 0.019 0.000 0.218 154 A C 2.049 179.565 177.584 -0.114 0.000 1.181 154 A CA 1.967 54.003 52.037 -0.001 0.000 0.627 154 A CB -0.747 18.254 19.000 0.002 0.000 0.818 154 A HN 0.467 nan 8.150 nan 0.000 0.445 155 F N -0.199 119.727 119.950 -0.040 0.000 2.102 155 F HA -0.123 4.415 4.527 0.018 0.000 0.298 155 F C 2.632 178.399 175.800 -0.056 0.000 1.105 155 F CA 1.786 59.757 58.000 -0.048 0.000 1.239 155 F CB -0.271 38.671 39.000 -0.097 0.000 0.991 155 F HN 0.100 nan 8.300 nan 0.000 0.474 156 R N -0.512 120.037 120.500 0.081 0.000 2.096 156 R HA -0.125 4.226 4.340 0.019 0.000 0.235 156 R C 2.085 178.393 176.300 0.014 0.000 1.127 156 R CA 1.875 57.992 56.100 0.030 0.000 0.968 156 R CB -1.038 29.262 30.300 -0.000 0.000 0.861 156 R HN 0.240 nan 8.270 nan 0.000 0.440 157 T N 1.019 115.574 114.554 0.001 0.000 2.684 157 T HA -0.162 4.200 4.350 0.019 0.000 0.267 157 T C 1.983 176.657 174.700 -0.044 0.000 1.036 157 T CA 1.525 63.615 62.100 -0.016 0.000 1.148 157 T CB -0.270 68.590 68.868 -0.013 0.000 0.863 157 T HN 0.385 nan 8.240 nan 0.000 0.436 158 A N 1.734 124.510 122.820 -0.074 0.000 1.902 158 A HA -0.114 4.217 4.320 0.019 0.000 0.217 158 A C 2.255 179.821 177.584 -0.030 0.000 1.181 158 A CA 2.012 53.985 52.037 -0.107 0.000 0.623 158 A CB -0.555 18.340 19.000 -0.176 0.000 0.818 158 A HN 0.348 nan 8.150 nan 0.000 0.443 159 R N 0.301 120.812 120.500 0.020 0.000 2.091 159 R HA -0.049 4.302 4.340 0.019 0.000 0.238 159 R C 2.085 178.399 176.300 0.023 0.000 1.136 159 R CA 2.094 58.221 56.100 0.045 0.000 0.959 159 R CB -0.858 29.478 30.300 0.061 0.000 0.856 159 R HN 0.375 nan 8.270 nan 0.000 0.437 160 A N -0.025 122.800 122.820 0.007 0.000 1.930 160 A HA 0.070 4.402 4.320 0.019 0.000 0.217 160 A C 2.328 179.906 177.584 -0.009 0.000 1.175 160 A CA 1.522 53.560 52.037 0.001 0.000 0.627 160 A CB -0.851 18.148 19.000 -0.001 0.000 0.815 160 A HN 0.499 nan 8.150 nan 0.000 0.443 161 A N -1.295 121.510 122.820 -0.026 0.000 1.929 161 A HA 0.070 4.401 4.320 0.019 0.000 0.216 161 A C 0.895 178.464 177.584 -0.025 0.000 1.176 161 A CA 1.582 53.593 52.037 -0.043 0.000 0.628 161 A CB -0.005 18.942 19.000 -0.088 0.000 0.816 161 A HN 0.373 nan 8.150 nan 0.000 0.444 162 D N -2.268 118.130 120.400 -0.002 0.000 2.381 162 D HA 0.318 4.969 4.640 0.019 0.000 0.245 162 D C -2.548 173.788 176.300 0.061 0.000 1.297 162 D CA -1.580 52.443 54.000 0.039 0.000 0.931 162 D CB 1.189 42.040 40.800 0.085 0.000 1.334 162 D HN -0.072 nan 8.370 nan 0.000 0.535 163 P HA -0.001 nan 4.420 nan 0.000 0.228 163 P C 0.946 178.286 177.300 0.066 0.000 1.151 163 P CA 0.571 63.703 63.100 0.053 0.000 0.770 163 P CB 0.438 32.160 31.700 0.037 0.000 0.786 164 S N -1.079 114.664 115.700 0.071 0.000 2.496 164 S HA 0.196 4.677 4.470 0.019 0.000 0.224 164 S C 1.121 175.779 174.600 0.096 0.000 0.996 164 S CA 0.060 58.304 58.200 0.074 0.000 0.927 164 S CB -0.285 62.953 63.200 0.064 0.000 0.774 164 S HN 0.159 nan 8.310 nan 0.000 0.524 165 A N 1.906 124.806 122.820 0.133 0.000 2.327 165 A HA 0.430 4.762 4.320 0.019 0.000 0.283 165 A C 0.039 177.722 177.584 0.164 0.000 1.127 165 A CA -0.477 51.665 52.037 0.174 0.000 0.810 165 A CB 0.345 19.540 19.000 0.325 0.000 1.066 165 A HN 0.259 nan 8.150 nan 0.000 0.492 166 K N 1.688 122.176 120.400 0.147 0.000 2.339 166 K HA 0.334 4.665 4.320 0.019 0.000 0.286 166 K C -0.991 175.739 176.600 0.215 0.000 1.050 166 K CA 0.217 56.599 56.287 0.159 0.000 0.956 166 K CB 0.561 33.138 32.500 0.129 0.000 0.990 166 K HN 0.570 nan 8.250 nan 0.000 0.475 167 L N 4.278 125.654 121.223 0.256 0.000 2.265 167 L HA 0.311 4.662 4.340 0.019 0.000 0.289 167 L C -0.434 176.705 176.870 0.448 0.000 1.033 167 L CA -0.882 54.169 54.840 0.351 0.000 0.814 167 L CB 1.002 43.313 42.059 0.420 0.000 1.203 167 L HN 0.668 nan 8.230 nan 0.000 0.423 168 c N 2.202 121.039 118.600 0.394 0.000 2.435 168 c HA 0.418 4.999 4.570 0.019 0.000 0.333 168 c C -0.132 174.241 174.090 0.471 0.000 1.202 168 c CA -0.924 55.616 56.329 0.352 0.000 1.830 168 c CB 1.255 43.873 42.510 0.179 0.000 2.326 168 c HN 0.602 nan 8.230 nan 0.000 0.507 169 Y N 2.756 123.258 120.300 0.335 0.000 2.328 169 Y HA 0.499 5.061 4.550 0.019 0.000 0.337 169 Y C -0.098 175.819 175.900 0.029 0.000 1.008 169 Y CA -0.030 58.229 58.100 0.266 0.000 1.129 169 Y CB 0.460 39.028 38.460 0.181 0.000 1.185 169 Y HN 0.794 nan 8.280 nan 0.000 0.476 170 N N 4.125 122.345 118.700 -0.800 0.000 2.269 170 N HA 0.430 5.181 4.740 0.019 0.000 0.304 170 N C -2.004 173.122 175.510 -0.640 0.000 1.072 170 N CA -0.343 52.379 53.050 -0.548 0.000 0.802 170 N CB 1.376 39.670 38.487 -0.321 0.000 1.348 170 N HN 0.763 nan 8.380 nan 0.000 0.484 171 D N 0.041 120.234 120.400 -0.345 0.000 2.671 171 D HA 0.254 4.905 4.640 0.019 0.000 0.273 171 D C -1.510 174.778 176.300 -0.020 0.000 1.264 171 D CA -0.275 53.644 54.000 -0.136 0.000 0.788 171 D CB 0.888 41.696 40.800 0.013 0.000 1.324 171 D HN 0.422 nan 8.370 nan 0.000 0.424 172 Y N -0.471 119.853 120.300 0.040 0.000 2.587 172 Y HA 0.572 5.135 4.550 0.021 0.000 0.337 172 Y C 0.541 176.506 175.900 0.109 0.000 1.065 172 Y CA -0.879 57.251 58.100 0.049 0.000 1.126 172 Y CB 0.683 39.214 38.460 0.118 0.000 1.279 172 Y HN 0.281 nan 8.280 nan 0.000 0.489 173 N N -0.541 118.263 118.700 0.174 0.000 2.725 173 N HA -0.159 4.593 4.740 0.019 0.000 0.249 173 N C -0.162 175.397 175.510 0.083 0.000 1.103 173 N CA 1.247 54.366 53.050 0.116 0.000 0.707 173 N CB -1.549 37.130 38.487 0.320 0.000 1.043 173 N HN 0.954 nan 8.380 nan 0.000 0.553 174 V N -3.969 115.993 119.914 0.080 0.000 3.070 174 V HA 0.381 4.512 4.120 0.019 0.000 0.345 174 V C 1.169 177.470 176.094 0.344 0.000 1.403 174 V CA -0.045 62.365 62.300 0.183 0.000 1.155 174 V CB 0.729 32.627 31.823 0.126 0.000 1.140 174 V HN -0.037 nan 8.190 nan 0.000 0.505 175 E N 0.794 121.094 120.200 0.167 0.000 2.216 175 E HA 0.153 4.515 4.350 0.019 0.000 0.192 175 E C 1.040 177.722 176.600 0.137 0.000 0.973 175 E CA 0.219 56.716 56.400 0.163 0.000 0.851 175 E CB 0.040 29.605 29.700 -0.225 0.000 0.804 175 E HN 0.563 nan 8.360 nan 0.000 0.477 176 N N 0.762 119.404 118.700 -0.096 0.000 2.408 176 N HA -0.064 4.688 4.740 0.019 0.000 0.257 176 N C 0.098 175.679 175.510 0.118 0.000 1.064 176 N CA -0.097 52.868 53.050 -0.141 0.000 0.952 176 N CB 0.317 38.413 38.487 -0.652 0.000 1.093 176 N HN 0.279 nan 8.380 nan 0.000 0.490 177 W N 3.444 124.756 121.300 0.021 0.000 2.350 177 W HA -0.219 4.452 4.660 0.018 0.000 0.289 177 W C 1.174 177.739 176.519 0.077 0.000 1.215 177 W CA 1.896 59.273 57.345 0.052 0.000 1.236 177 W CB 0.151 29.610 29.460 -0.001 0.000 1.130 177 W HN 0.629 nan 8.180 nan 0.000 0.541 178 T N -3.054 111.542 114.554 0.070 0.000 3.088 178 T HA -0.090 4.271 4.350 0.019 0.000 0.259 178 T C 0.258 175.043 174.700 0.142 0.000 1.122 178 T CA -0.059 62.057 62.100 0.027 0.000 1.095 178 T CB -0.574 68.376 68.868 0.136 0.000 0.930 178 T HN -0.063 nan 8.240 nan 0.000 0.508 179 W N 1.239 122.475 121.300 -0.106 0.000 2.202 179 W HA 0.720 5.390 4.660 0.018 0.000 0.332 179 W C 1.573 178.014 176.519 -0.129 0.000 1.263 179 W CA -1.325 55.973 57.345 -0.077 0.000 1.223 179 W CB 0.530 29.983 29.460 -0.011 0.000 1.128 179 W HN 0.170 nan 8.180 nan 0.000 0.573 180 A N 2.698 125.526 122.820 0.014 0.000 1.940 180 A HA -0.225 4.106 4.320 0.019 0.000 0.219 180 A C 2.032 179.590 177.584 -0.044 0.000 1.176 180 A CA 1.843 53.846 52.037 -0.057 0.000 0.631 180 A CB -0.490 18.458 19.000 -0.085 0.000 0.814 180 A HN 0.714 nan 8.150 nan 0.000 0.446 181 K N -0.860 119.568 120.400 0.045 0.000 2.057 181 K HA -0.129 4.203 4.320 0.019 0.000 0.207 181 K C 2.023 178.592 176.600 -0.051 0.000 1.049 181 K CA 1.778 58.067 56.287 0.003 0.000 0.931 181 K CB -0.308 32.266 32.500 0.122 0.000 0.714 181 K HN 0.479 nan 8.250 nan 0.000 0.440 182 T N 1.519 116.124 114.554 0.085 0.000 2.684 182 T HA -0.149 4.213 4.350 0.019 0.000 0.267 182 T C 1.779 176.511 174.700 0.054 0.000 1.036 182 T CA 1.162 63.349 62.100 0.144 0.000 1.148 182 T CB -0.140 68.849 68.868 0.202 0.000 0.863 182 T HN 0.274 nan 8.240 nan 0.000 0.436 183 Q N 0.683 120.404 119.800 -0.132 0.000 2.119 183 Q HA 0.077 4.428 4.340 0.019 0.000 0.201 183 Q C 2.726 178.627 176.000 -0.165 0.000 0.972 183 Q CA 1.385 57.063 55.803 -0.209 0.000 0.847 183 Q CB -0.701 27.864 28.738 -0.288 0.000 0.903 183 Q HN 0.599 nan 8.270 nan 0.000 0.433 184 A N 0.963 123.609 122.820 -0.289 0.000 1.902 184 A HA -0.170 4.161 4.320 0.019 0.000 0.217 184 A C 2.135 179.275 177.584 -0.740 0.000 1.181 184 A CA 1.637 53.358 52.037 -0.527 0.000 0.623 184 A CB -0.562 17.998 19.000 -0.734 0.000 0.818 184 A HN 0.383 nan 8.150 nan 0.000 0.443 185 M N -2.120 117.059 119.600 -0.702 0.000 2.175 185 M HA -0.142 4.349 4.480 0.019 0.000 0.264 185 M C 2.097 178.415 176.300 0.030 0.000 1.063 185 M CA 2.007 57.076 55.300 -0.385 0.000 1.119 185 M CB -0.274 32.291 32.600 -0.059 0.000 1.377 185 M HN 0.551 nan 8.290 nan 0.000 0.415 186 Y N 0.966 121.296 120.300 0.048 0.000 2.145 186 Y HA -0.314 4.247 4.550 0.018 0.000 0.286 186 Y C 2.105 177.877 175.900 -0.213 0.000 1.145 186 Y CA 2.480 60.467 58.100 -0.189 0.000 1.148 186 Y CB -0.608 37.673 38.460 -0.298 0.000 0.981 186 Y HN 0.477 nan 8.280 nan 0.000 0.507 187 N N -0.101 118.510 118.700 -0.149 0.000 2.166 187 N HA -0.245 4.506 4.740 0.019 0.000 0.186 187 N C 2.059 177.399 175.510 -0.284 0.000 1.019 187 N CA 1.726 54.652 53.050 -0.207 0.000 0.856 187 N CB -0.391 38.025 38.487 -0.117 0.000 0.993 187 N HN 0.562 nan 8.380 nan 0.000 0.426 188 M N -0.256 119.148 119.600 -0.326 0.000 2.067 188 M HA -0.140 4.351 4.480 0.019 0.000 0.260 188 M C 1.550 177.430 176.300 -0.701 0.000 1.069 188 M CA 1.478 56.462 55.300 -0.526 0.000 1.117 188 M CB -0.117 32.180 32.600 -0.504 0.000 1.334 188 M HN 0.087 nan 8.290 nan 0.000 0.407 189 V N 0.578 120.194 119.914 -0.497 0.000 2.343 189 V HA -0.266 3.865 4.120 0.019 0.000 0.247 189 V C 2.434 178.368 176.094 -0.266 0.000 1.051 189 V CA 2.218 64.312 62.300 -0.343 0.000 1.036 189 V CB -1.027 30.753 31.823 -0.073 0.000 0.654 189 V HN 0.545 nan 8.190 nan 0.000 0.451 190 R N 1.024 121.293 120.500 -0.385 0.000 2.083 190 R HA -0.219 4.133 4.340 0.019 0.000 0.237 190 R C 2.033 178.237 176.300 -0.160 0.000 1.137 190 R CA 2.358 58.266 56.100 -0.321 0.000 0.951 190 R CB -0.824 29.204 30.300 -0.453 0.000 0.851 190 R HN 0.595 nan 8.270 nan 0.000 0.434 191 D N -0.814 119.494 120.400 -0.153 0.000 2.104 191 D HA -0.188 4.463 4.640 0.019 0.000 0.194 191 D C 1.570 177.941 176.300 0.117 0.000 0.994 191 D CA 1.368 55.349 54.000 -0.031 0.000 0.830 191 D CB -0.140 40.635 40.800 -0.042 0.000 0.959 191 D HN 0.213 nan 8.370 nan 0.000 0.452 192 F N 1.055 120.927 119.950 -0.131 0.000 2.095 192 F HA -0.087 4.452 4.527 0.019 0.000 0.298 192 F C 2.361 178.096 175.800 -0.108 0.000 1.104 192 F CA 0.929 58.847 58.000 -0.135 0.000 1.232 192 F CB -0.818 38.057 39.000 -0.208 0.000 0.987 192 F HN 0.011 nan 8.300 nan 0.000 0.475 193 K N 0.395 120.850 120.400 0.092 0.000 2.057 193 K HA -0.179 4.152 4.320 0.019 0.000 0.207 193 K C 1.932 178.538 176.600 0.011 0.000 1.049 193 K CA 1.176 57.478 56.287 0.024 0.000 0.931 193 K CB -0.740 31.754 32.500 -0.009 0.000 0.714 193 K HN 0.432 nan 8.250 nan 0.000 0.440 194 Q N -0.053 119.750 119.800 0.006 0.000 2.291 194 Q HA -0.068 4.284 4.340 0.019 0.000 0.205 194 Q C 1.437 177.441 176.000 0.008 0.000 0.970 194 Q CA 1.000 56.803 55.803 0.001 0.000 0.876 194 Q CB 0.085 28.819 28.738 -0.006 0.000 0.935 194 Q HN 0.201 nan 8.270 nan 0.000 0.455 195 R N -1.286 119.224 120.500 0.017 0.000 2.437 195 R HA 0.155 4.506 4.340 0.019 0.000 0.257 195 R C 0.610 176.899 176.300 -0.018 0.000 0.927 195 R CA 0.486 56.588 56.100 0.004 0.000 1.078 195 R CB 1.102 31.411 30.300 0.015 0.000 1.161 195 R HN 0.284 nan 8.270 nan 0.000 0.529 196 G N 1.222 110.011 108.800 -0.018 0.000 2.143 196 G HA2 -0.247 3.724 3.960 0.019 0.000 0.249 196 G HA3 -0.247 3.724 3.960 0.019 0.000 0.249 196 G C 0.170 175.032 174.900 -0.063 0.000 0.981 196 G CA 0.010 45.093 45.100 -0.029 0.000 0.665 196 G HN 0.128 nan 8.290 nan 0.000 0.528 197 V N 2.826 122.668 119.914 -0.119 0.000 2.521 197 V HA 0.353 4.484 4.120 0.019 0.000 0.286 197 V C -1.090 174.905 176.094 -0.164 0.000 1.034 197 V CA -0.863 61.290 62.300 -0.245 0.000 1.045 197 V CB 1.138 32.575 31.823 -0.643 0.000 0.974 197 V HN 0.286 nan 8.190 nan 0.000 0.480 198 P HA 0.364 nan 4.420 nan 0.000 0.275 198 P C -0.670 176.640 177.300 0.017 0.000 1.276 198 P CA 0.178 63.282 63.100 0.006 0.000 0.782 198 P CB 0.975 32.712 31.700 0.060 0.000 0.851 199 I N 2.825 123.387 120.570 -0.014 0.000 2.644 199 I HA 0.275 4.457 4.170 0.019 0.000 0.291 199 I C -0.273 175.884 176.117 0.067 0.000 1.180 199 I CA -0.560 60.714 61.300 -0.043 0.000 1.040 199 I CB 2.504 40.335 38.000 -0.282 0.000 1.255 199 I HN 0.068 nan 8.210 nan 0.000 0.422 200 D N 5.394 125.880 120.400 0.143 0.000 2.454 200 D HA 0.175 4.827 4.640 0.019 0.000 0.214 200 D C -0.127 176.258 176.300 0.141 0.000 1.088 200 D CA 0.427 54.507 54.000 0.134 0.000 0.855 200 D CB 0.981 41.869 40.800 0.146 0.000 1.025 200 D HN 0.422 nan 8.370 nan 0.000 0.502 201 c N 0.408 119.105 118.600 0.163 0.000 3.239 201 c HA 0.623 5.205 4.570 0.019 0.000 0.329 201 c C -1.640 172.536 174.090 0.143 0.000 1.252 201 c CA -0.452 55.970 56.329 0.156 0.000 1.323 201 c CB 1.080 43.687 42.510 0.161 0.000 1.663 201 c HN -0.098 nan 8.230 nan 0.000 0.487 202 V N 3.620 123.585 119.914 0.085 0.000 2.540 202 V HA 0.762 4.893 4.120 0.019 0.000 0.302 202 V C 0.817 176.809 176.094 -0.169 0.000 1.035 202 V CA 0.316 62.564 62.300 -0.086 0.000 0.873 202 V CB 1.730 33.375 31.823 -0.297 0.000 0.992 202 V HN 1.248 nan 8.190 nan 0.000 0.428 203 G N 3.362 112.014 108.800 -0.245 0.000 2.319 203 G HA2 0.610 4.581 3.960 0.019 0.000 0.308 203 G HA3 0.610 4.581 3.960 0.019 0.000 0.308 203 G C -1.030 173.626 174.900 -0.405 0.000 1.117 203 G CA -0.248 44.736 45.100 -0.193 0.000 0.903 203 G HN 0.449 nan 8.290 nan 0.000 0.436 204 F N 1.551 121.478 119.950 -0.038 0.000 2.334 204 F HA 0.271 4.808 4.527 0.018 0.000 0.367 204 F C 1.701 177.415 175.800 -0.144 0.000 1.115 204 F CA -0.541 57.440 58.000 -0.033 0.000 1.116 204 F CB 1.872 40.972 39.000 0.166 0.000 1.230 204 F HN 0.534 nan 8.300 nan 0.000 0.484 205 Q N 1.264 120.991 119.800 -0.121 0.000 2.096 205 Q HA -0.173 4.179 4.340 0.019 0.000 0.204 205 Q C 0.742 176.420 176.000 -0.537 0.000 0.982 205 Q CA 1.548 57.154 55.803 -0.329 0.000 0.850 205 Q CB -0.117 28.482 28.738 -0.231 0.000 0.901 205 Q HN 0.781 nan 8.270 nan 0.000 0.422 206 S N 0.144 115.516 115.700 -0.547 0.000 3.858 206 S HA -0.114 4.367 4.470 0.019 0.000 0.356 206 S C -0.764 173.214 174.600 -1.037 0.000 1.013 206 S CA 0.066 57.648 58.200 -1.031 0.000 1.083 206 S CB -1.609 61.230 63.200 -0.601 0.000 0.883 206 S HN 0.430 nan 8.310 nan 0.000 0.475 207 H N 0.658 119.413 119.070 -0.525 0.000 2.982 207 H HA 0.298 4.864 4.556 0.018 0.000 0.261 207 H C 0.078 175.265 175.328 -0.235 0.000 1.603 207 H CA -0.081 55.829 56.048 -0.230 0.000 1.398 207 H CB -0.372 29.389 29.762 -0.002 0.000 1.693 207 H HN 0.279 nan 8.280 nan 0.000 0.535 208 F N 2.960 122.942 119.950 0.053 0.000 2.396 208 F HA 0.151 4.688 4.527 0.016 0.000 0.343 208 F C 0.924 176.741 175.800 0.029 0.000 1.104 208 F CA -0.534 57.466 58.000 0.000 0.000 1.161 208 F CB 0.843 39.806 39.000 -0.063 0.000 1.146 208 F HN 0.534 nan 8.300 nan 0.000 0.522 209 N N -1.869 116.970 118.700 0.232 0.000 3.277 209 N HA 0.192 4.943 4.740 0.019 0.000 0.278 209 N C 0.158 175.744 175.510 0.126 0.000 1.544 209 N CA -0.249 52.886 53.050 0.142 0.000 0.869 209 N CB 0.325 38.870 38.487 0.096 0.000 1.584 209 N HN 0.222 nan 8.380 nan 0.000 0.564 210 S N -1.939 113.819 115.700 0.095 0.000 2.399 210 S HA -0.016 4.465 4.470 0.019 0.000 0.231 210 S C 1.727 176.397 174.600 0.117 0.000 1.022 210 S CA 1.262 59.517 58.200 0.091 0.000 0.983 210 S CB -1.285 61.956 63.200 0.068 0.000 0.803 210 S HN 0.826 nan 8.310 nan 0.000 0.480 211 G N -0.013 108.865 108.800 0.131 0.000 2.511 211 G HA2 0.138 4.109 3.960 0.019 0.000 0.217 211 G HA3 0.138 4.109 3.960 0.019 0.000 0.217 211 G C 0.711 175.779 174.900 0.279 0.000 1.133 211 G CA 0.547 45.754 45.100 0.178 0.000 0.792 211 G HN 0.583 nan 8.290 nan 0.000 0.539 212 S N 1.537 117.377 115.700 0.233 0.000 2.112 212 S HA 0.464 4.945 4.470 0.019 0.000 0.151 212 S C -2.762 171.922 174.600 0.139 0.000 1.723 212 S CA -1.189 57.125 58.200 0.189 0.000 1.263 212 S CB 1.216 64.526 63.200 0.183 0.000 1.194 212 S HN 0.064 nan 8.310 nan 0.000 0.419 213 P HA 0.174 nan 4.420 nan 0.000 0.281 213 P C -0.523 176.731 177.300 -0.077 0.000 1.249 213 P CA -0.489 62.649 63.100 0.064 0.000 0.810 213 P CB 0.478 32.205 31.700 0.044 0.000 1.008 214 Y N 2.700 122.727 120.300 -0.455 0.000 2.702 214 Y HA 0.070 4.631 4.550 0.019 0.000 0.336 214 Y C 0.200 175.856 175.900 -0.407 0.000 1.235 214 Y CA 0.762 58.323 58.100 -0.898 0.000 1.492 214 Y CB 0.168 37.926 38.460 -1.170 0.000 1.308 214 Y HN 0.349 nan 8.280 nan 0.000 0.589 215 N N 2.321 120.265 118.700 -1.259 0.000 2.225 215 N HA 0.147 4.899 4.740 0.019 0.000 0.298 215 N C -0.068 174.757 175.510 -1.141 0.000 1.076 215 N CA -0.194 52.338 53.050 -0.863 0.000 0.792 215 N CB 2.242 40.483 38.487 -0.410 0.000 1.498 215 N HN 0.783 nan 8.380 nan 0.000 0.474 216 S N 1.423 116.782 115.700 -0.567 0.000 2.419 216 S HA -0.196 4.285 4.470 0.019 0.000 0.235 216 S C 1.331 175.834 174.600 -0.162 0.000 1.019 216 S CA 1.402 59.453 58.200 -0.249 0.000 0.982 216 S CB -0.409 62.755 63.200 -0.060 0.000 0.789 216 S HN 0.801 nan 8.310 nan 0.000 0.490 217 N N 1.313 119.920 118.700 -0.155 0.000 2.609 217 N HA -0.076 4.675 4.740 0.019 0.000 0.190 217 N C 1.088 176.606 175.510 0.014 0.000 1.157 217 N CA 0.287 53.306 53.050 -0.051 0.000 0.918 217 N CB -0.791 37.716 38.487 0.033 0.000 0.978 217 N HN 0.303 nan 8.380 nan 0.000 0.448 218 F N 1.819 121.630 119.950 -0.232 0.000 2.154 218 F HA -0.050 4.489 4.527 0.020 0.000 0.301 218 F C 2.329 178.045 175.800 -0.140 0.000 1.087 218 F CA 1.076 58.981 58.000 -0.158 0.000 1.274 218 F CB -0.401 38.535 39.000 -0.105 0.000 1.009 218 F HN 0.120 nan 8.300 nan 0.000 0.485 219 R N -0.588 119.835 120.500 -0.128 0.000 2.096 219 R HA -0.138 4.213 4.340 0.019 0.000 0.235 219 R C 2.065 178.210 176.300 -0.258 0.000 1.127 219 R CA 1.953 57.909 56.100 -0.240 0.000 0.968 219 R CB -0.492 29.730 30.300 -0.130 0.000 0.861 219 R HN 0.263 nan 8.270 nan 0.000 0.440 220 T N -0.081 114.333 114.554 -0.233 0.000 2.746 220 T HA -0.113 4.248 4.350 0.019 0.000 0.267 220 T C 1.689 176.097 174.700 -0.486 0.000 1.039 220 T CA 1.852 63.726 62.100 -0.376 0.000 1.142 220 T CB -0.334 68.288 68.868 -0.410 0.000 0.866 220 T HN 0.368 nan 8.240 nan 0.000 0.444 221 T N 2.693 117.106 114.554 -0.236 0.000 2.652 221 T HA -0.029 4.332 4.350 0.019 0.000 0.267 221 T C 1.999 176.701 174.700 0.003 0.000 1.039 221 T CA 1.058 63.185 62.100 0.045 0.000 1.153 221 T CB -0.578 68.487 68.868 0.328 0.000 0.863 221 T HN 0.251 nan 8.240 nan 0.000 0.428 222 L N 0.637 121.673 121.223 -0.310 0.000 2.012 222 L HA -0.189 4.162 4.340 0.019 0.000 0.210 222 L C 2.947 179.756 176.870 -0.101 0.000 1.073 222 L CA 1.539 56.190 54.840 -0.315 0.000 0.748 222 L CB -0.659 41.062 42.059 -0.562 0.000 0.891 222 L HN 0.334 nan 8.230 nan 0.000 0.431 223 Q N -0.101 119.593 119.800 -0.176 0.000 2.096 223 Q HA -0.224 4.127 4.340 0.019 0.000 0.204 223 Q C 1.969 177.906 176.000 -0.105 0.000 0.982 223 Q CA 2.007 57.726 55.803 -0.141 0.000 0.850 223 Q CB -0.197 28.424 28.738 -0.195 0.000 0.901 223 Q HN 0.527 nan 8.270 nan 0.000 0.422 224 N N -0.520 118.060 118.700 -0.199 0.000 2.216 224 N HA -0.086 4.665 4.740 0.019 0.000 0.183 224 N C 1.250 176.802 175.510 0.070 0.000 1.017 224 N CA 0.837 53.766 53.050 -0.203 0.000 0.861 224 N CB -0.019 38.030 38.487 -0.729 0.000 0.986 224 N HN 0.099 nan 8.380 nan 0.000 0.428 225 F N 0.930 120.991 119.950 0.185 0.000 2.146 225 F HA -0.017 4.521 4.527 0.020 0.000 0.298 225 F C 2.362 178.244 175.800 0.136 0.000 1.096 225 F CA 0.890 59.047 58.000 0.261 0.000 1.275 225 F CB -0.480 38.743 39.000 0.372 0.000 1.008 225 F HN 0.026 nan 8.300 nan 0.000 0.480 226 A N 0.045 123.009 122.820 0.241 0.000 1.940 226 A HA -0.153 4.179 4.320 0.019 0.000 0.219 226 A C 2.325 179.959 177.584 0.083 0.000 1.176 226 A CA 1.763 53.879 52.037 0.131 0.000 0.631 226 A CB -1.271 17.765 19.000 0.060 0.000 0.814 226 A HN 0.309 nan 8.150 nan 0.000 0.446 227 A N -0.650 122.205 122.820 0.060 0.000 2.172 227 A HA 0.154 4.486 4.320 0.019 0.000 0.216 227 A C 1.867 179.470 177.584 0.031 0.000 1.154 227 A CA 0.983 53.038 52.037 0.031 0.000 0.701 227 A CB -0.485 18.520 19.000 0.009 0.000 0.789 227 A HN 0.484 nan 8.150 nan 0.000 0.465 228 L N -1.323 119.922 121.223 0.037 0.000 2.552 228 L HA 0.131 4.483 4.340 0.019 0.000 0.227 228 L C 1.592 178.473 176.870 0.019 0.000 1.146 228 L CA 0.609 55.443 54.840 -0.010 0.000 0.858 228 L CB -0.291 41.722 42.059 -0.078 0.000 0.969 228 L HN 0.568 nan 8.230 nan 0.000 0.451 229 G N 0.842 109.670 108.800 0.047 0.000 2.142 229 G HA2 -0.207 3.765 3.960 0.019 0.000 0.225 229 G HA3 -0.207 3.765 3.960 0.019 0.000 0.225 229 G C 0.042 174.985 174.900 0.071 0.000 1.015 229 G CA 0.074 45.203 45.100 0.049 0.000 0.716 229 G HN 0.231 nan 8.290 nan 0.000 0.508 230 V N -2.862 117.116 119.914 0.106 0.000 2.715 230 V HA 0.831 4.963 4.120 0.019 0.000 0.310 230 V C 0.058 176.235 176.094 0.137 0.000 1.054 230 V CA -1.587 60.790 62.300 0.129 0.000 0.928 230 V CB 1.994 33.916 31.823 0.165 0.000 1.007 230 V HN 0.061 nan 8.190 nan 0.000 0.437 231 D N 1.843 122.319 120.400 0.126 0.000 2.360 231 D HA 0.474 5.125 4.640 0.019 0.000 0.242 231 D C 0.106 176.500 176.300 0.157 0.000 1.184 231 D CA 0.217 54.291 54.000 0.124 0.000 0.930 231 D CB 1.917 42.785 40.800 0.113 0.000 1.161 231 D HN 0.944 nan 8.370 nan 0.000 0.447 232 V N -2.810 117.194 119.914 0.150 0.000 2.823 232 V HA 0.917 5.048 4.120 0.019 0.000 0.312 232 V C -0.798 175.394 176.094 0.164 0.000 1.072 232 V CA -0.958 61.470 62.300 0.212 0.000 0.937 232 V CB 1.556 33.522 31.823 0.239 0.000 1.013 232 V HN 0.675 nan 8.190 nan 0.000 0.430 233 A N 3.769 126.724 122.820 0.225 0.000 2.486 233 A HA 0.886 5.217 4.320 0.019 0.000 0.300 233 A C -1.216 176.501 177.584 0.223 0.000 1.048 233 A CA -0.619 51.516 52.037 0.164 0.000 0.696 233 A CB 1.572 20.680 19.000 0.179 0.000 1.278 233 A HN 0.904 nan 8.150 nan 0.000 0.405 234 I N 2.332 122.984 120.570 0.137 0.000 2.301 234 I HA 0.276 4.458 4.170 0.019 0.000 0.292 234 I C 1.553 177.703 176.117 0.055 0.000 1.046 234 I CA 0.496 61.887 61.300 0.153 0.000 1.282 234 I CB 1.494 39.582 38.000 0.146 0.000 1.409 234 I HN 0.802 nan 8.210 nan 0.000 0.484 235 T N 0.879 115.430 114.554 -0.005 0.000 3.015 235 T HA 0.250 4.611 4.350 0.019 0.000 0.250 235 T C 0.699 175.325 174.700 -0.124 0.000 1.057 235 T CA 0.186 62.252 62.100 -0.057 0.000 1.066 235 T CB 0.063 68.862 68.868 -0.115 0.000 0.959 235 T HN 0.541 nan 8.240 nan 0.000 0.488 236 E N 0.941 120.986 120.200 -0.259 0.000 3.918 236 E HA 0.303 4.665 4.350 0.019 0.000 0.183 236 E C -1.042 175.353 176.600 -0.341 0.000 1.021 236 E CA -0.484 55.702 56.400 -0.357 0.000 1.431 236 E CB 0.671 29.754 29.700 -1.028 0.000 1.140 236 E HN 0.206 nan 8.360 nan 0.000 0.435 237 L N 2.984 124.143 121.223 -0.107 0.000 2.540 237 L HA 0.113 4.465 4.340 0.019 0.000 0.276 237 L C -0.554 176.415 176.870 0.164 0.000 1.212 237 L CA 0.791 55.605 54.840 -0.044 0.000 0.893 237 L CB 0.111 42.230 42.059 0.100 0.000 1.138 237 L HN 0.174 nan 8.230 nan 0.000 0.491 238 D N 4.166 124.651 120.400 0.142 0.000 2.654 238 D HA 0.536 5.188 4.640 0.019 0.000 0.231 238 D C -1.054 175.350 176.300 0.173 0.000 1.239 238 D CA -0.405 53.782 54.000 0.310 0.000 0.790 238 D CB 0.682 41.777 40.800 0.490 0.000 1.480 238 D HN 0.402 nan 8.370 nan 0.000 0.442 239 I N 0.425 121.087 120.570 0.153 0.000 2.548 239 I HA 0.224 4.405 4.170 0.019 0.000 0.287 239 I C -0.304 175.896 176.117 0.139 0.000 1.103 239 I CA -0.962 60.384 61.300 0.076 0.000 1.049 239 I CB 2.142 40.021 38.000 -0.202 0.000 1.232 239 I HN 0.408 nan 8.210 nan 0.000 0.429 240 Q N 4.577 124.452 119.800 0.124 0.000 2.262 240 Q HA 0.121 4.472 4.340 0.019 0.000 0.298 240 Q C 1.235 177.294 176.000 0.098 0.000 1.083 240 Q CA 1.636 57.499 55.803 0.101 0.000 0.962 240 Q CB 0.442 29.225 28.738 0.076 0.000 1.104 240 Q HN 1.016 nan 8.270 nan 0.000 0.376 241 G N 3.119 111.982 108.800 0.104 0.000 2.205 241 G HA2 -0.350 3.621 3.960 0.019 0.000 0.261 241 G HA3 -0.350 3.621 3.960 0.019 0.000 0.261 241 G C 0.519 175.499 174.900 0.133 0.000 0.980 241 G CA 0.246 45.405 45.100 0.099 0.000 0.632 241 G HN 1.898 nan 8.290 nan 0.000 0.533 242 A N -0.630 122.311 122.820 0.201 0.000 2.511 242 A HA 0.057 4.388 4.320 0.019 0.000 0.297 242 A C -0.702 177.034 177.584 0.254 0.000 1.476 242 A CA 1.323 53.558 52.037 0.331 0.000 0.757 242 A CB -1.420 17.752 19.000 0.286 0.000 1.072 242 A HN 1.220 nan 8.150 nan 0.000 0.413 243 P HA 0.345 nan 4.420 nan 0.000 0.267 243 P C 1.092 178.485 177.300 0.156 0.000 1.205 243 P CA 0.669 63.838 63.100 0.115 0.000 0.765 243 P CB 1.015 32.746 31.700 0.052 0.000 0.828 244 A N 3.993 126.874 122.820 0.102 0.000 1.902 244 A HA -0.186 4.145 4.320 0.019 0.000 0.217 244 A C 2.258 179.878 177.584 0.060 0.000 1.181 244 A CA 2.193 54.280 52.037 0.084 0.000 0.623 244 A CB -1.517 17.499 19.000 0.027 0.000 0.818 244 A HN 0.626 nan 8.150 nan 0.000 0.443 245 S N -0.487 115.225 115.700 0.021 0.000 2.356 245 S HA -0.177 4.304 4.470 0.019 0.000 0.223 245 S C 1.863 176.419 174.600 -0.074 0.000 1.032 245 S CA 2.020 60.211 58.200 -0.016 0.000 1.005 245 S CB -1.373 61.819 63.200 -0.013 0.000 0.867 245 S HN 0.513 nan 8.310 nan 0.000 0.449 246 T N 0.689 115.178 114.554 -0.109 0.000 2.777 246 T HA -0.019 4.343 4.350 0.019 0.000 0.266 246 T C 1.505 176.002 174.700 -0.338 0.000 1.040 246 T CA 1.457 63.367 62.100 -0.318 0.000 1.141 246 T CB -0.601 68.082 68.868 -0.308 0.000 0.868 246 T HN 0.427 nan 8.240 nan 0.000 0.444 247 Y N 1.651 121.860 120.300 -0.152 0.000 2.181 247 Y HA -0.024 4.535 4.550 0.016 0.000 0.288 247 Y C 2.738 178.583 175.900 -0.092 0.000 1.146 247 Y CA 0.720 58.771 58.100 -0.081 0.000 1.164 247 Y CB -0.784 37.665 38.460 -0.019 0.000 0.982 247 Y HN 0.210 nan 8.280 nan 0.000 0.515 248 A N 0.162 123.016 122.820 0.056 0.000 1.902 248 A HA -0.210 4.121 4.320 0.019 0.000 0.217 248 A C 2.094 179.649 177.584 -0.048 0.000 1.181 248 A CA 1.869 53.906 52.037 0.001 0.000 0.623 248 A CB -0.673 18.317 19.000 -0.016 0.000 0.818 248 A HN 0.447 nan 8.150 nan 0.000 0.443 249 N N 0.276 118.887 118.700 -0.148 0.000 2.084 249 N HA -0.129 4.623 4.740 0.019 0.000 0.190 249 N C 1.697 177.110 175.510 -0.161 0.000 1.030 249 N CA 1.649 54.586 53.050 -0.188 0.000 0.849 249 N CB -0.730 37.537 38.487 -0.366 0.000 1.012 249 N HN 0.256 nan 8.380 nan 0.000 0.423 250 V N 1.119 120.866 119.914 -0.278 0.000 2.343 250 V HA -0.215 3.916 4.120 0.019 0.000 0.247 250 V C 2.191 178.347 176.094 0.103 0.000 1.051 250 V CA 1.876 64.177 62.300 0.001 0.000 1.036 250 V CB -1.022 30.806 31.823 0.009 0.000 0.654 250 V HN 0.361 nan 8.190 nan 0.000 0.451 251 T N 0.271 114.878 114.554 0.089 0.000 2.684 251 T HA -0.183 4.178 4.350 0.019 0.000 0.267 251 T C 1.834 176.563 174.700 0.049 0.000 1.036 251 T CA 1.662 63.828 62.100 0.109 0.000 1.148 251 T CB -0.397 68.544 68.868 0.122 0.000 0.863 251 T HN 0.413 nan 8.240 nan 0.000 0.436 252 N N 1.214 119.927 118.700 0.022 0.000 2.309 252 N HA -0.086 4.665 4.740 0.019 0.000 0.182 252 N C 1.471 176.977 175.510 -0.007 0.000 1.018 252 N CA 0.881 53.934 53.050 0.004 0.000 0.876 252 N CB -0.344 38.142 38.487 -0.001 0.000 0.972 252 N HN 0.382 nan 8.380 nan 0.000 0.434 253 D N 0.256 120.661 120.400 0.007 0.000 2.117 253 D HA -0.108 4.543 4.640 0.019 0.000 0.197 253 D C 2.083 178.310 176.300 -0.121 0.000 0.987 253 D CA 0.544 54.514 54.000 -0.050 0.000 0.829 253 D CB -0.560 40.232 40.800 -0.013 0.000 0.961 253 D HN 0.240 nan 8.370 nan 0.000 0.460 254 C N 0.584 119.832 119.300 -0.086 0.000 2.429 254 C HA -0.055 4.417 4.460 0.019 0.000 0.277 254 C C 2.732 177.677 174.990 -0.075 0.000 1.262 254 C CA 0.350 59.308 59.018 -0.100 0.000 1.733 254 C CB -1.262 26.442 27.740 -0.059 0.000 2.010 254 C HN 0.277 nan 8.230 nan 0.000 0.483 255 L N 1.237 122.434 121.223 -0.043 0.000 2.275 255 L HA -0.026 4.325 4.340 0.019 0.000 0.215 255 L C 2.844 179.689 176.870 -0.043 0.000 1.119 255 L CA 1.351 56.170 54.840 -0.035 0.000 0.790 255 L CB -0.564 41.484 42.059 -0.018 0.000 0.919 255 L HN 0.485 nan 8.230 nan 0.000 0.443 256 A N -0.854 121.932 122.820 -0.055 0.000 2.208 256 A HA 0.187 4.518 4.320 0.019 0.000 0.209 256 A C 0.782 178.324 177.584 -0.070 0.000 1.161 256 A CA 0.235 52.237 52.037 -0.058 0.000 0.782 256 A CB 0.057 19.020 19.000 -0.061 0.000 0.816 256 A HN 0.124 nan 8.150 nan 0.000 0.477 257 V N 1.237 121.102 119.914 -0.082 0.000 2.350 257 V HA 0.161 4.293 4.120 0.019 0.000 0.285 257 V C 1.425 177.485 176.094 -0.056 0.000 1.014 257 V CA 0.203 62.453 62.300 -0.083 0.000 0.831 257 V CB 1.116 32.864 31.823 -0.125 0.000 1.000 257 V HN 0.570 nan 8.190 nan 0.000 0.433 258 S N 4.804 120.481 115.700 -0.038 0.000 2.400 258 S HA -0.152 4.329 4.470 0.019 0.000 0.232 258 S C 1.500 176.094 174.600 -0.011 0.000 1.025 258 S CA 0.991 59.178 58.200 -0.022 0.000 0.993 258 S CB -0.245 62.947 63.200 -0.013 0.000 0.808 258 S HN 0.724 nan 8.310 nan 0.000 0.478 259 R N -0.076 120.421 120.500 -0.005 0.000 2.313 259 R HA 0.218 4.569 4.340 0.019 0.000 0.199 259 R C 0.200 176.508 176.300 0.014 0.000 0.958 259 R CA 0.012 56.123 56.100 0.018 0.000 1.047 259 R CB -0.576 29.749 30.300 0.042 0.000 0.955 259 R HN 0.435 nan 8.270 nan 0.000 0.481 260 C N 1.678 120.964 119.300 -0.024 0.000 2.442 260 C HA 0.193 4.664 4.460 0.019 0.000 0.362 260 C C 1.917 176.866 174.990 -0.068 0.000 1.242 260 C CA -0.622 58.367 59.018 -0.047 0.000 1.741 260 C CB -0.943 26.739 27.740 -0.096 0.000 2.378 260 C HN 0.507 nan 8.230 nan 0.000 0.549 261 L N 5.408 126.599 121.223 -0.053 0.000 2.141 261 L HA 0.239 4.590 4.340 0.019 0.000 0.209 261 L C 1.548 178.162 176.870 -0.426 0.000 1.094 261 L CA 1.180 55.978 54.840 -0.069 0.000 0.763 261 L CB -0.719 41.420 42.059 0.133 0.000 0.908 261 L HN 0.960 nan 8.230 nan 0.000 0.437 262 G N -0.615 107.820 108.800 -0.608 0.000 2.343 262 G HA2 0.309 4.281 3.960 0.019 0.000 0.289 262 G HA3 0.309 4.281 3.960 0.019 0.000 0.289 262 G C -1.797 172.701 174.900 -0.669 0.000 1.295 262 G CA -0.814 43.669 45.100 -1.030 0.000 0.869 262 G HN -0.097 nan 8.290 nan 0.000 0.522 263 I N 0.472 120.672 120.570 -0.617 0.000 2.533 263 I HA 0.503 4.685 4.170 0.019 0.000 0.290 263 I C -0.362 175.491 176.117 -0.440 0.000 1.056 263 I CA -0.633 60.411 61.300 -0.427 0.000 1.057 263 I CB 2.692 40.381 38.000 -0.519 0.000 1.240 263 I HN 0.408 nan 8.210 nan 0.000 0.423 264 T N 5.447 119.913 114.554 -0.147 0.000 2.797 264 T HA 0.469 4.831 4.350 0.019 0.000 0.279 264 T C -0.226 174.460 174.700 -0.022 0.000 0.991 264 T CA -0.543 61.516 62.100 -0.068 0.000 0.979 264 T CB 1.583 70.490 68.868 0.066 0.000 0.943 264 T HN 0.377 nan 8.240 nan 0.000 0.444 265 V N 1.097 121.039 119.914 0.047 0.000 2.644 265 V HA 0.479 4.610 4.120 0.019 0.000 0.295 265 V C 0.156 176.382 176.094 0.220 0.000 1.053 265 V CA -1.129 61.307 62.300 0.227 0.000 0.987 265 V CB 1.322 33.390 31.823 0.408 0.000 1.006 265 V HN 1.009 nan 8.190 nan 0.000 0.472 266 W N 5.000 126.335 121.300 0.058 0.000 1.496 266 W HA 0.554 5.224 4.660 0.016 0.000 0.422 266 W C 0.538 177.109 176.519 0.088 0.000 0.638 266 W CA 0.629 57.988 57.345 0.023 0.000 2.105 266 W CB 0.021 29.521 29.460 0.067 0.000 1.639 266 W HN 1.259 nan 8.180 nan 0.000 0.304 267 G N -0.043 108.695 108.800 -0.105 0.000 2.355 267 G HA2 -0.093 3.879 3.960 0.019 0.000 0.619 267 G HA3 -0.093 3.879 3.960 0.019 0.000 0.619 267 G C -0.663 174.270 174.900 0.054 0.000 1.337 267 G CA -0.600 44.455 45.100 -0.074 0.000 0.993 267 G HN 0.036 nan 8.290 nan 0.000 0.599 268 V N 0.339 120.320 119.914 0.112 0.000 2.785 268 V HA 0.332 4.464 4.120 0.019 0.000 0.226 268 V C 1.588 177.890 176.094 0.346 0.000 1.127 268 V CA 1.381 63.800 62.300 0.198 0.000 1.193 268 V CB -0.522 31.274 31.823 -0.044 0.000 0.926 268 V HN 0.709 nan 8.190 nan 0.000 0.507 269 R N 0.886 121.545 120.500 0.265 0.000 2.528 269 R HA 0.223 4.574 4.340 0.019 0.000 0.271 269 R C 0.855 177.292 176.300 0.228 0.000 1.056 269 R CA -0.493 55.768 56.100 0.268 0.000 1.117 269 R CB 0.476 30.892 30.300 0.194 0.000 1.085 269 R HN 0.260 nan 8.270 nan 0.000 0.530 270 D N 0.543 121.066 120.400 0.204 0.000 2.133 270 D HA -0.168 4.483 4.640 0.019 0.000 0.195 270 D C 1.661 178.046 176.300 0.142 0.000 0.997 270 D CA 2.097 56.200 54.000 0.171 0.000 0.840 270 D CB -0.172 40.711 40.800 0.138 0.000 0.947 270 D HN 0.555 nan 8.370 nan 0.000 0.452 271 S N 0.116 115.887 115.700 0.118 0.000 2.507 271 S HA -0.102 4.380 4.470 0.019 0.000 0.235 271 S C 1.166 175.814 174.600 0.079 0.000 0.988 271 S CA 0.667 58.918 58.200 0.085 0.000 0.944 271 S CB 0.055 63.294 63.200 0.065 0.000 0.762 271 S HN 0.116 nan 8.310 nan 0.000 0.526 272 D N 1.505 121.970 120.400 0.108 0.000 2.349 272 D HA 0.141 4.792 4.640 0.019 0.000 0.215 272 D C 0.604 176.975 176.300 0.118 0.000 1.016 272 D CA 0.248 54.300 54.000 0.087 0.000 0.870 272 D CB 0.143 41.028 40.800 0.142 0.000 0.917 272 D HN 0.426 nan 8.370 nan 0.000 0.524 273 S N 1.112 116.918 115.700 0.176 0.000 2.565 273 S HA 0.048 4.530 4.470 0.019 0.000 0.276 273 S C 1.343 176.135 174.600 0.320 0.000 1.326 273 S CA -0.871 57.501 58.200 0.286 0.000 1.045 273 S CB 0.612 63.984 63.200 0.288 0.000 0.918 273 S HN 0.325 nan 8.310 nan 0.000 0.505 274 W N 5.334 126.710 121.300 0.126 0.000 2.468 274 W HA 0.052 4.726 4.660 0.022 0.000 0.262 274 W C 0.328 176.897 176.519 0.083 0.000 1.241 274 W CA 0.302 57.716 57.345 0.115 0.000 1.232 274 W CB -0.772 28.797 29.460 0.182 0.000 1.124 274 W HN 0.650 nan 8.180 nan 0.000 0.597 275 R N 1.368 121.773 120.500 -0.158 0.000 2.881 275 R HA 0.083 4.434 4.340 0.019 0.000 0.331 275 R C 1.781 178.050 176.300 -0.051 0.000 1.207 275 R CA 0.529 56.453 56.100 -0.292 0.000 1.265 275 R CB 0.317 30.277 30.300 -0.567 0.000 1.351 275 R HN 0.085 nan 8.270 nan 0.000 0.613 276 S N 0.629 116.343 115.700 0.023 0.000 2.400 276 S HA -0.216 4.266 4.470 0.019 0.000 0.232 276 S C 1.779 176.400 174.600 0.035 0.000 1.025 276 S CA 1.346 59.582 58.200 0.060 0.000 0.993 276 S CB 0.038 63.277 63.200 0.066 0.000 0.808 276 S HN 0.496 nan 8.310 nan 0.000 0.478 277 E N 1.822 122.024 120.200 0.003 0.000 2.265 277 E HA -0.204 4.157 4.350 0.019 0.000 0.196 277 E C 1.441 178.046 176.600 0.008 0.000 0.996 277 E CA 1.063 57.464 56.400 0.001 0.000 0.832 277 E CB -0.666 29.023 29.700 -0.018 0.000 0.756 277 E HN 0.773 nan 8.360 nan 0.000 0.491 278 Q N 0.893 120.697 119.800 0.005 0.000 2.320 278 Q HA 0.030 4.381 4.340 0.019 0.000 0.201 278 Q C -0.158 175.884 176.000 0.069 0.000 0.910 278 Q CA 0.618 56.436 55.803 0.025 0.000 0.946 278 Q CB 0.031 28.770 28.738 0.001 0.000 1.062 278 Q HN 0.488 nan 8.270 nan 0.000 0.503 279 T N -0.460 114.141 114.554 0.080 0.000 3.290 279 T HA -0.123 4.238 4.350 0.019 0.000 0.422 279 T C -2.167 172.624 174.700 0.151 0.000 0.771 279 T CA 0.486 62.650 62.100 0.107 0.000 2.100 279 T CB -0.823 68.097 68.868 0.087 0.000 1.676 279 T HN 0.229 nan 8.240 nan 0.000 0.613 280 P HA 0.447 nan 4.420 nan 0.000 0.280 280 P C 0.454 177.981 177.300 0.378 0.000 1.431 280 P CA -0.385 62.873 63.100 0.263 0.000 1.058 280 P CB 0.542 32.386 31.700 0.239 0.000 1.521 281 L N -0.920 120.487 121.223 0.307 0.000 2.293 281 L HA 0.439 4.790 4.340 0.019 0.000 0.264 281 L C 1.808 178.747 176.870 0.114 0.000 1.029 281 L CA -1.089 53.930 54.840 0.299 0.000 0.897 281 L CB 0.895 43.140 42.059 0.310 0.000 1.497 281 L HN -0.296 nan 8.230 nan 0.000 0.495 282 L N -0.569 120.682 121.223 0.045 0.000 2.477 282 L HA 0.198 4.550 4.340 0.019 0.000 0.220 282 L C -0.490 176.132 176.870 -0.414 0.000 1.106 282 L CA 0.444 55.134 54.840 -0.251 0.000 0.851 282 L CB 0.155 42.031 42.059 -0.306 0.000 0.994 282 L HN 0.233 nan 8.230 nan 0.000 0.462 283 F N -0.480 119.526 119.950 0.094 0.000 2.532 283 F HA 0.351 4.885 4.527 0.013 0.000 0.321 283 F C 0.620 176.453 175.800 0.056 0.000 1.089 283 F CA -1.076 56.954 58.000 0.050 0.000 0.926 283 F CB 0.863 39.894 39.000 0.051 0.000 1.168 283 F HN -0.157 nan 8.300 nan 0.000 0.459 284 N N 1.414 120.228 118.700 0.190 0.000 2.326 284 N HA 0.011 4.762 4.740 0.019 0.000 0.239 284 N C 0.807 176.402 175.510 0.141 0.000 1.301 284 N CA 0.001 53.129 53.050 0.131 0.000 0.909 284 N CB 0.450 38.987 38.487 0.083 0.000 1.156 284 N HN 0.571 nan 8.380 nan 0.000 0.462 285 N N 0.952 119.713 118.700 0.102 0.000 2.149 285 N HA -0.175 4.576 4.740 0.019 0.000 0.188 285 N C 0.608 176.162 175.510 0.073 0.000 1.019 285 N CA 1.150 54.252 53.050 0.086 0.000 0.857 285 N CB -0.310 38.215 38.487 0.063 0.000 0.997 285 N HN 0.630 nan 8.380 nan 0.000 0.426 286 D N -1.236 119.203 120.400 0.065 0.000 2.328 286 D HA 0.137 4.788 4.640 0.019 0.000 0.226 286 D C 1.188 177.518 176.300 0.050 0.000 1.066 286 D CA 0.509 54.538 54.000 0.049 0.000 0.861 286 D CB -0.391 40.431 40.800 0.036 0.000 0.912 286 D HN 0.252 nan 8.370 nan 0.000 0.521 287 G N 0.159 109.006 108.800 0.079 0.000 2.199 287 G HA2 -0.303 3.668 3.960 0.019 0.000 0.254 287 G HA3 -0.303 3.668 3.960 0.019 0.000 0.254 287 G C 0.453 175.432 174.900 0.132 0.000 0.982 287 G CA 0.444 45.583 45.100 0.066 0.000 0.632 287 G HN 0.845 nan 8.290 nan 0.000 0.529 288 S N -0.164 115.605 115.700 0.115 0.000 2.593 288 S HA 0.599 5.081 4.470 0.019 0.000 0.269 288 S C 0.260 174.920 174.600 0.100 0.000 1.334 288 S CA -0.084 58.165 58.200 0.081 0.000 1.015 288 S CB 1.502 64.719 63.200 0.029 0.000 0.912 288 S HN 0.464 nan 8.310 nan 0.000 0.541 289 K N 1.535 121.904 120.400 -0.052 0.000 2.298 289 K HA 0.238 4.569 4.320 0.019 0.000 0.280 289 K C 0.122 176.625 176.600 -0.162 0.000 1.032 289 K CA -0.184 55.931 56.287 -0.286 0.000 0.958 289 K CB 0.593 32.810 32.500 -0.471 0.000 0.978 289 K HN 0.536 nan 8.250 nan 0.000 0.472 290 K N 0.812 121.105 120.400 -0.179 0.000 2.098 290 K HA 0.217 4.548 4.320 0.019 0.000 0.244 290 K C 1.129 177.691 176.600 -0.063 0.000 1.014 290 K CA -0.327 55.907 56.287 -0.088 0.000 0.917 290 K CB 0.911 33.364 32.500 -0.078 0.000 1.072 290 K HN 0.632 nan 8.250 nan 0.000 0.477 291 A N 1.070 123.868 122.820 -0.036 0.000 1.940 291 A HA -0.221 4.110 4.320 0.019 0.000 0.219 291 A C 2.139 179.694 177.584 -0.048 0.000 1.176 291 A CA 2.299 54.321 52.037 -0.025 0.000 0.631 291 A CB -0.946 18.049 19.000 -0.007 0.000 0.814 291 A HN 0.785 nan 8.150 nan 0.000 0.446 292 A N -1.605 121.167 122.820 -0.080 0.000 1.972 292 A HA -0.088 4.243 4.320 0.019 0.000 0.219 292 A C 2.066 179.482 177.584 -0.280 0.000 1.169 292 A CA 1.584 53.523 52.037 -0.163 0.000 0.635 292 A CB -0.761 18.088 19.000 -0.252 0.000 0.810 292 A HN 0.751 nan 8.150 nan 0.000 0.446 293 Y N 1.279 121.348 120.300 -0.385 0.000 2.097 293 Y HA -0.236 4.325 4.550 0.018 0.000 0.282 293 Y C 2.622 178.346 175.900 -0.293 0.000 1.152 293 Y CA 2.519 60.359 58.100 -0.433 0.000 1.136 293 Y CB -0.735 37.387 38.460 -0.564 0.000 0.975 293 Y HN 0.300 nan 8.280 nan 0.000 0.498 294 T N 0.677 115.205 114.554 -0.045 0.000 2.788 294 T HA -0.171 4.190 4.350 0.019 0.000 0.268 294 T C 2.087 176.697 174.700 -0.150 0.000 1.044 294 T CA 1.351 63.417 62.100 -0.057 0.000 1.139 294 T CB -0.748 68.128 68.868 0.014 0.000 0.867 294 T HN 0.511 nan 8.240 nan 0.000 0.454 295 A N 0.911 123.652 122.820 -0.132 0.000 1.902 295 A HA -0.035 4.297 4.320 0.019 0.000 0.217 295 A C 2.567 180.068 177.584 -0.139 0.000 1.181 295 A CA 1.278 53.254 52.037 -0.101 0.000 0.623 295 A CB -0.919 18.051 19.000 -0.049 0.000 0.818 295 A HN 0.361 nan 8.150 nan 0.000 0.443 296 V N -0.403 119.374 119.914 -0.228 0.000 2.307 296 V HA -0.210 3.921 4.120 0.019 0.000 0.245 296 V C 2.476 178.373 176.094 -0.328 0.000 1.045 296 V CA 1.870 64.022 62.300 -0.247 0.000 1.024 296 V CB -0.784 30.828 31.823 -0.352 0.000 0.651 296 V HN 0.572 nan 8.190 nan 0.000 0.449 297 L N 0.425 121.353 121.223 -0.493 0.000 2.046 297 L HA -0.189 4.162 4.340 0.019 0.000 0.208 297 L C 2.077 178.818 176.870 -0.215 0.000 1.077 297 L CA 2.116 56.706 54.840 -0.418 0.000 0.747 297 L CB -0.840 40.926 42.059 -0.488 0.000 0.896 297 L HN 0.296 nan 8.230 nan 0.000 0.432 298 D N -0.292 120.009 120.400 -0.166 0.000 2.117 298 D HA -0.152 4.499 4.640 0.019 0.000 0.197 298 D C 2.205 178.457 176.300 -0.079 0.000 0.987 298 D CA 1.481 55.422 54.000 -0.097 0.000 0.829 298 D CB -0.216 40.539 40.800 -0.074 0.000 0.961 298 D HN 0.501 nan 8.370 nan 0.000 0.460 299 A N 0.535 123.305 122.820 -0.082 0.000 1.902 299 A HA -0.109 4.222 4.320 0.019 0.000 0.217 299 A C 2.366 179.923 177.584 -0.046 0.000 1.181 299 A CA 0.878 52.885 52.037 -0.051 0.000 0.623 299 A CB -0.788 18.192 19.000 -0.033 0.000 0.818 299 A HN 0.218 nan 8.150 nan 0.000 0.443 300 L N -0.194 120.989 121.223 -0.066 0.000 2.131 300 L HA -0.166 4.185 4.340 0.019 0.000 0.210 300 L C 1.629 178.472 176.870 -0.045 0.000 1.092 300 L CA 1.006 55.818 54.840 -0.048 0.000 0.759 300 L CB -0.517 41.497 42.059 -0.076 0.000 0.903 300 L HN 0.351 nan 8.230 nan 0.000 0.435 301 N N -0.016 118.649 118.700 -0.058 0.000 2.461 301 N HA 0.060 4.812 4.740 0.019 0.000 0.188 301 N C 1.070 176.560 175.510 -0.033 0.000 1.134 301 N CA 0.868 53.892 53.050 -0.044 0.000 0.878 301 N CB 0.344 38.801 38.487 -0.050 0.000 0.972 301 N HN 0.405 nan 8.380 nan 0.000 0.456 302 G N -0.395 108.386 108.800 -0.032 0.000 2.569 302 G HA2 0.007 3.979 3.960 0.019 0.000 0.259 302 G HA3 0.007 3.979 3.960 0.019 0.000 0.259 302 G C 0.034 174.919 174.900 -0.025 0.000 1.263 302 G CA -0.229 44.856 45.100 -0.025 0.000 0.928 302 G HN 0.686 nan 8.290 nan 0.000 0.572 303 G N 0.000 108.788 108.800 -0.020 0.000 5.446 303 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 303 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 303 G CA 0.000 nan 45.100 nan 0.000 0.502 303 G HN 0.000 nan 8.290 nan 0.000 0.925