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 3juj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIKKCLFPAA GYGTRFLPIT KTIPKEMLPI VDKPLIQYAV EEAMEAGCEV DATA SEQUENCE MAIVTGRNKR SLEDYFDTSY EIEHQIQGTN KENALKSIRN IIEKCCFSYV DATA SEQUENCE RQKQMKGLGH AILTGEALIG NEPFAVILAD DLCISHDHPS VLKQMTSLYQ DATA SEQUENCE KYQCSIVAIE EVALEEVSKY GVIRGEWLEE GVYEIKDMVE KPNQEDAPSN DATA SEQUENCE LAVIGRYILT PDIFEILSET KPGKNNEIQI TDALRTQAKR KRIIAYQFKG DATA SEQUENCE KRYDCGSVEG YIEASNAYYK KRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 I N 3.661 124.248 120.570 0.028 0.000 2.441 2 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 2 I C 0.820 176.926 176.117 -0.018 0.000 1.049 2 I CA -0.356 60.929 61.300 -0.026 0.000 1.381 2 I CB 0.868 38.794 38.000 -0.124 0.000 1.409 2 I HN 0.633 nan 8.210 nan 0.000 0.523 3 K N 4.553 124.947 120.400 -0.010 0.000 2.435 3 K HA 0.266 4.586 4.320 -0.000 0.000 0.199 3 K C 0.071 176.656 176.600 -0.024 0.000 1.153 3 K CA 0.346 56.623 56.287 -0.016 0.000 0.974 3 K CB 0.458 32.951 32.500 -0.011 0.000 0.997 3 K HN 0.475 nan 8.250 nan 0.000 0.547 4 K N 0.451 120.847 120.400 -0.006 0.000 2.123 4 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 4 K C -0.708 175.890 176.600 -0.002 0.000 0.960 4 K CA -0.497 55.786 56.287 -0.006 0.000 0.872 4 K CB 2.157 34.660 32.500 0.006 0.000 1.079 4 K HN -0.083 nan 8.250 nan 0.000 0.440 5 C N 4.152 123.427 119.300 -0.041 0.000 2.432 5 C HA 0.335 4.795 4.460 -0.000 0.000 0.334 5 C C -0.607 174.208 174.990 -0.291 0.000 1.155 5 C CA -0.866 58.039 59.018 -0.188 0.000 1.335 5 C CB -0.002 27.543 27.740 -0.324 0.000 1.964 5 C HN 0.788 nan 8.230 nan 0.000 0.444 6 L N 5.605 126.712 121.223 -0.193 0.000 2.319 6 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 6 L C -1.088 175.613 176.870 -0.282 0.000 1.099 6 L CA 0.300 55.076 54.840 -0.106 0.000 0.828 6 L CB 0.637 42.730 42.059 0.057 0.000 1.150 6 L HN 0.698 nan 8.230 nan 0.000 0.442 7 F N 5.658 125.623 119.950 0.025 0.000 2.359 7 F HA 0.340 4.867 4.527 -0.000 0.000 0.370 7 F C -1.777 174.059 175.800 0.059 0.000 1.077 7 F CA -2.195 55.834 58.000 0.049 0.000 1.136 7 F CB 0.793 39.819 39.000 0.043 0.000 1.387 7 F HN 0.378 nan 8.300 nan 0.000 0.468 8 P HA 0.024 nan 4.420 nan 0.000 0.238 8 P C -0.056 177.335 177.300 0.152 0.000 1.729 8 P CA 0.260 63.446 63.100 0.143 0.000 1.055 8 P CB 0.000 31.763 31.700 0.105 0.000 1.980 9 A N 1.600 124.520 122.820 0.167 0.000 3.078 9 A HA 0.521 4.841 4.320 -0.000 0.000 0.279 9 A C 1.261 178.903 177.584 0.097 0.000 1.594 9 A CA 0.033 52.150 52.037 0.133 0.000 1.301 9 A CB -0.475 18.612 19.000 0.146 0.000 1.162 9 A HN 0.354 nan 8.150 nan 0.000 0.585 10 A N 0.627 123.502 122.820 0.092 0.000 2.498 10 A HA 0.555 4.875 4.320 -0.000 0.000 0.238 10 A C 1.315 178.936 177.584 0.061 0.000 1.225 10 A CA 0.649 52.725 52.037 0.064 0.000 0.978 10 A CB -0.334 18.725 19.000 0.099 0.000 1.142 10 A HN 0.998 nan 8.150 nan 0.000 0.552 11 G N -1.376 107.496 108.800 0.120 0.000 2.661 11 G HA2 0.198 4.158 3.960 -0.000 0.000 0.272 11 G HA3 0.198 4.158 3.960 -0.000 0.000 0.272 11 G C 0.326 175.357 174.900 0.218 0.000 1.296 11 G CA 0.246 45.484 45.100 0.230 0.000 0.998 11 G HN 0.373 nan 8.290 nan 0.000 0.553 12 Y N -0.711 119.606 120.300 0.029 0.000 2.442 12 Y HA 0.279 4.829 4.550 -0.000 0.000 0.250 12 Y C 2.238 178.156 175.900 0.030 0.000 1.113 12 Y CA 0.064 58.180 58.100 0.025 0.000 1.273 12 Y CB 0.671 39.145 38.460 0.024 0.000 1.138 12 Y HN 0.795 nan 8.280 nan 0.000 0.522 13 G N 0.867 109.782 108.800 0.192 0.000 2.258 13 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.274 13 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.274 13 G C 0.895 175.917 174.900 0.202 0.000 1.021 13 G CA 0.769 45.957 45.100 0.146 0.000 0.798 13 G HN 0.384 nan 8.290 nan 0.000 0.507 14 T N 0.180 114.840 114.554 0.177 0.000 2.714 14 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 14 T C 2.352 177.118 174.700 0.110 0.000 1.036 14 T CA 1.798 63.974 62.100 0.127 0.000 1.148 14 T CB -0.205 68.706 68.868 0.070 0.000 0.856 14 T HN 0.715 nan 8.240 nan 0.000 0.462 15 R N -0.122 120.465 120.500 0.145 0.000 2.341 15 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 15 R C 0.738 176.992 176.300 -0.077 0.000 1.082 15 R CA 0.755 56.891 56.100 0.060 0.000 1.017 15 R CB -0.220 30.146 30.300 0.109 0.000 0.860 15 R HN 0.385 nan 8.270 nan 0.000 0.473 16 F N -0.247 119.685 119.950 -0.030 0.000 2.698 16 F HA 0.217 4.744 4.527 -0.000 0.000 0.304 16 F C 0.185 175.959 175.800 -0.044 0.000 1.108 16 F CA -0.823 57.140 58.000 -0.062 0.000 1.263 16 F CB 0.333 39.262 39.000 -0.117 0.000 1.013 16 F HN -0.141 nan 8.300 nan 0.000 0.532 17 L N 2.644 123.921 121.223 0.089 0.000 2.473 17 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 17 L C -0.625 176.257 176.870 0.020 0.000 1.215 17 L CA -0.792 54.083 54.840 0.057 0.000 0.823 17 L CB 0.242 42.327 42.059 0.043 0.000 1.099 17 L HN -0.086 nan 8.230 nan 0.000 0.483 18 P HA -0.015 nan 4.420 nan 0.000 0.228 18 P C 1.843 179.160 177.300 0.028 0.000 1.166 18 P CA 0.612 63.727 63.100 0.024 0.000 0.812 18 P CB 0.337 32.045 31.700 0.013 0.000 0.857 19 I N 0.586 121.174 120.570 0.030 0.000 2.236 19 I HA -0.237 3.933 4.170 -0.000 0.000 0.249 19 I C 1.885 178.012 176.117 0.017 0.000 1.102 19 I CA 1.586 62.900 61.300 0.022 0.000 1.365 19 I CB -0.438 37.579 38.000 0.028 0.000 1.051 19 I HN -0.067 nan 8.210 nan 0.000 0.420 20 T N 1.161 115.737 114.554 0.038 0.000 3.155 20 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 20 T C 1.529 176.238 174.700 0.014 0.000 1.160 20 T CA 1.172 63.287 62.100 0.024 0.000 1.075 20 T CB -0.280 68.630 68.868 0.069 0.000 0.921 20 T HN 0.573 nan 8.240 nan 0.000 0.533 21 K N -0.835 119.575 120.400 0.016 0.000 2.426 21 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 21 K C 1.339 177.933 176.600 -0.010 0.000 1.028 21 K CA 0.673 56.967 56.287 0.010 0.000 1.047 21 K CB 0.360 32.871 32.500 0.019 0.000 0.821 21 K HN 0.087 nan 8.250 nan 0.000 0.513 22 T N 0.125 114.669 114.554 -0.016 0.000 3.177 22 T HA 0.277 4.627 4.350 -0.000 0.000 0.262 22 T C -0.045 174.632 174.700 -0.039 0.000 0.959 22 T CA -0.275 61.809 62.100 -0.026 0.000 0.996 22 T CB 0.482 69.338 68.868 -0.020 0.000 1.185 22 T HN -0.005 nan 8.240 nan 0.000 0.486 23 I N 4.719 125.266 120.570 -0.039 0.000 2.312 23 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 23 I C -2.465 173.612 176.117 -0.067 0.000 1.008 23 I CA -3.232 58.034 61.300 -0.057 0.000 1.226 23 I CB 0.905 38.871 38.000 -0.057 0.000 1.371 23 I HN 0.011 nan 8.210 nan 0.000 0.468 24 P HA 0.010 nan 4.420 nan 0.000 0.266 24 P C 0.524 177.760 177.300 -0.106 0.000 1.195 24 P CA -0.256 62.797 63.100 -0.078 0.000 0.768 24 P CB 1.268 32.930 31.700 -0.063 0.000 0.838 25 K N 3.723 124.052 120.400 -0.118 0.000 2.077 25 K HA -0.238 4.082 4.320 -0.000 0.000 0.213 25 K C 1.438 177.926 176.600 -0.187 0.000 1.051 25 K CA 2.196 58.357 56.287 -0.209 0.000 0.929 25 K CB -0.844 31.540 32.500 -0.193 0.000 0.715 25 K HN 0.346 nan 8.250 nan 0.000 0.451 26 E N -0.629 119.515 120.200 -0.094 0.000 2.409 26 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 26 E C 1.409 177.957 176.600 -0.087 0.000 1.024 26 E CA 0.750 57.120 56.400 -0.049 0.000 0.861 26 E CB -0.067 29.648 29.700 0.026 0.000 0.788 26 E HN 0.297 nan 8.360 nan 0.000 0.521 27 M N -0.239 119.281 119.600 -0.133 0.000 2.509 27 M HA 0.139 4.618 4.480 -0.000 0.000 0.250 27 M C 0.202 176.405 176.300 -0.162 0.000 1.132 27 M CA 0.127 55.309 55.300 -0.196 0.000 1.080 27 M CB -0.232 32.250 32.600 -0.198 0.000 1.408 27 M HN 0.057 nan 8.290 nan 0.000 0.484 28 L N 3.655 124.798 121.223 -0.133 0.000 2.559 28 L HA 0.043 4.382 4.340 -0.000 0.000 0.274 28 L C -1.714 175.184 176.870 0.047 0.000 1.205 28 L CA -1.046 53.746 54.840 -0.080 0.000 0.907 28 L CB -0.207 41.704 42.059 -0.247 0.000 1.153 28 L HN -0.022 nan 8.230 nan 0.000 0.490 29 P HA 0.074 nan 4.420 nan 0.000 0.274 29 P C 0.271 177.674 177.300 0.172 0.000 1.237 29 P CA -0.395 62.768 63.100 0.105 0.000 0.793 29 P CB 1.857 33.591 31.700 0.057 0.000 0.977 30 I N 1.302 121.940 120.570 0.114 0.000 3.700 30 I HA -0.063 4.107 4.170 -0.000 0.000 0.232 30 I C 2.112 178.224 176.117 -0.007 0.000 1.033 30 I CA 0.922 62.210 61.300 -0.020 0.000 1.525 30 I CB -0.977 36.940 38.000 -0.137 0.000 1.411 30 I HN 0.130 nan 8.210 nan 0.000 0.458 31 V N 1.191 121.140 119.914 0.057 0.000 2.607 31 V HA 0.031 4.151 4.120 -0.000 0.000 0.228 31 V C 0.869 176.993 176.094 0.050 0.000 1.106 31 V CA 1.185 63.523 62.300 0.062 0.000 1.141 31 V CB -0.856 31.042 31.823 0.125 0.000 0.808 31 V HN 0.484 nan 8.190 nan 0.000 0.501 32 D N -1.197 119.236 120.400 0.056 0.000 2.563 32 D HA 0.215 4.855 4.640 -0.000 0.000 0.237 32 D C 0.154 176.461 176.300 0.012 0.000 1.282 32 D CA -0.127 53.893 54.000 0.033 0.000 0.816 32 D CB 0.028 40.849 40.800 0.035 0.000 1.066 32 D HN 0.398 nan 8.370 nan 0.000 0.501 33 K N 0.812 121.219 120.400 0.012 0.000 2.371 33 K HA 0.492 4.811 4.320 -0.000 0.000 0.251 33 K C -3.029 173.561 176.600 -0.017 0.000 0.934 33 K CA -2.005 54.239 56.287 -0.072 0.000 0.798 33 K CB 2.615 34.925 32.500 -0.316 0.000 1.204 33 K HN -0.151 nan 8.250 nan 0.000 0.427 34 P HA 0.048 nan 4.420 nan 0.000 0.275 34 P C 0.641 177.980 177.300 0.065 0.000 1.227 34 P CA -0.546 62.462 63.100 -0.154 0.000 0.781 34 P CB 0.540 31.936 31.700 -0.505 0.000 0.906 35 L N 3.236 124.530 121.223 0.118 0.000 2.089 35 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 35 L C 1.889 178.893 176.870 0.224 0.000 1.079 35 L CA 1.826 56.784 54.840 0.198 0.000 0.758 35 L CB -1.173 40.934 42.059 0.081 0.000 0.891 35 L HN 0.415 nan 8.230 nan 0.000 0.433 36 I N -1.316 119.326 120.570 0.121 0.000 2.546 36 I HA -0.245 3.925 4.170 -0.000 0.000 0.255 36 I C 2.485 178.741 176.117 0.231 0.000 1.163 36 I CA 1.138 62.538 61.300 0.166 0.000 1.457 36 I CB -0.272 37.813 38.000 0.141 0.000 1.092 36 I HN 0.418 nan 8.210 nan 0.000 0.434 37 Q N -0.676 119.224 119.800 0.168 0.000 2.050 37 Q HA -0.256 4.083 4.340 -0.000 0.000 0.202 37 Q C 2.211 178.253 176.000 0.070 0.000 0.980 37 Q CA 1.980 57.894 55.803 0.185 0.000 0.840 37 Q CB -0.272 28.492 28.738 0.043 0.000 0.898 37 Q HN 0.543 nan 8.270 nan 0.000 0.424 38 Y N 0.109 120.460 120.300 0.084 0.000 2.081 38 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 38 Y C 2.460 178.429 175.900 0.115 0.000 1.163 38 Y CA 1.494 59.630 58.100 0.060 0.000 1.135 38 Y CB -0.828 37.632 38.460 0.001 0.000 0.970 38 Y HN 0.277 nan 8.280 nan 0.000 0.498 39 A N -0.243 122.768 122.820 0.318 0.000 1.865 39 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 39 A C 2.401 180.189 177.584 0.339 0.000 1.191 39 A CA 2.344 54.574 52.037 0.322 0.000 0.623 39 A CB -1.333 17.900 19.000 0.388 0.000 0.826 39 A HN 0.269 nan 8.150 nan 0.000 0.444 40 V N 0.137 120.188 119.914 0.229 0.000 2.407 40 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 40 V C 2.566 178.726 176.094 0.110 0.000 1.055 40 V CA 2.372 64.732 62.300 0.099 0.000 1.049 40 V CB -0.780 30.959 31.823 -0.141 0.000 0.662 40 V HN 0.732 nan 8.190 nan 0.000 0.455 41 E N 0.728 120.998 120.200 0.117 0.000 2.106 41 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 41 E C 2.194 178.854 176.600 0.099 0.000 0.984 41 E CA 1.684 58.137 56.400 0.089 0.000 0.806 41 E CB -0.236 29.506 29.700 0.069 0.000 0.750 41 E HN 0.690 nan 8.360 nan 0.000 0.458 42 E N -0.543 119.736 120.200 0.133 0.000 2.072 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 42 E C 1.926 178.578 176.600 0.088 0.000 0.985 42 E CA 0.914 57.383 56.400 0.114 0.000 0.801 42 E CB -0.208 29.568 29.700 0.127 0.000 0.750 42 E HN 0.317 nan 8.360 nan 0.000 0.452 43 A N 1.494 124.386 122.820 0.120 0.000 1.865 43 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 43 A C 2.257 179.868 177.584 0.045 0.000 1.191 43 A CA 1.883 53.973 52.037 0.088 0.000 0.623 43 A CB -0.742 18.390 19.000 0.221 0.000 0.826 43 A HN 0.476 nan 8.150 nan 0.000 0.444 44 M N -0.418 119.207 119.600 0.043 0.000 2.073 44 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 44 M C 1.952 178.263 176.300 0.017 0.000 1.070 44 M CA 2.411 57.716 55.300 0.009 0.000 1.103 44 M CB -0.364 32.239 32.600 0.004 0.000 1.321 44 M HN 0.545 nan 8.290 nan 0.000 0.405 45 E N -0.124 120.097 120.200 0.034 0.000 2.219 45 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 45 E C 1.731 178.348 176.600 0.028 0.000 0.998 45 E CA 1.165 57.587 56.400 0.036 0.000 0.818 45 E CB -0.242 29.489 29.700 0.052 0.000 0.741 45 E HN 0.689 nan 8.360 nan 0.000 0.477 46 A N -0.167 122.666 122.820 0.022 0.000 2.167 46 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 46 A C 1.748 179.333 177.584 0.003 0.000 1.151 46 A CA 1.013 53.056 52.037 0.010 0.000 0.735 46 A CB -0.034 18.964 19.000 -0.003 0.000 0.802 46 A HN 0.360 nan 8.150 nan 0.000 0.467 47 G N -2.518 106.283 108.800 0.002 0.000 2.175 47 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.182 47 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.182 47 G C 0.105 174.997 174.900 -0.014 0.000 1.003 47 G CA -0.184 44.914 45.100 -0.003 0.000 0.666 47 G HN 0.553 nan 8.290 nan 0.000 0.506 48 C N 0.534 119.822 119.300 -0.021 0.000 2.536 48 C HA 0.605 5.065 4.460 -0.000 0.000 0.396 48 C C 1.572 176.529 174.990 -0.056 0.000 1.279 48 C CA 0.176 59.173 59.018 -0.035 0.000 2.148 48 C CB 1.083 28.802 27.740 -0.034 0.000 2.584 48 C HN 0.593 nan 8.230 nan 0.000 0.579 49 E N 0.149 120.308 120.200 -0.069 0.000 2.421 49 E HA 0.114 4.464 4.350 -0.000 0.000 0.209 49 E C -0.486 176.024 176.600 -0.150 0.000 0.871 49 E CA 0.299 56.643 56.400 -0.095 0.000 1.064 49 E CB 0.634 30.298 29.700 -0.060 0.000 1.075 49 E HN 0.517 nan 8.360 nan 0.000 0.513 50 V N 2.859 122.694 119.914 -0.132 0.000 2.370 50 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 50 V C -0.271 175.718 176.094 -0.175 0.000 1.023 50 V CA -0.444 61.757 62.300 -0.165 0.000 0.857 50 V CB 1.448 33.212 31.823 -0.098 0.000 0.985 50 V HN 0.197 nan 8.190 nan 0.000 0.443 51 M N 4.518 123.917 119.600 -0.334 0.000 2.103 51 M HA 0.473 4.953 4.480 -0.000 0.000 0.350 51 M C 0.196 176.417 176.300 -0.131 0.000 1.100 51 M CA -0.398 54.779 55.300 -0.205 0.000 1.042 51 M CB 0.934 33.067 32.600 -0.778 0.000 1.368 51 M HN 0.676 nan 8.290 nan 0.000 0.404 52 A N 5.483 128.326 122.820 0.039 0.000 2.347 52 A HA 0.663 4.983 4.320 -0.000 0.000 0.287 52 A C -0.051 177.596 177.584 0.105 0.000 1.199 52 A CA -0.291 51.737 52.037 -0.016 0.000 0.851 52 A CB -0.007 18.969 19.000 -0.040 0.000 1.118 52 A HN 0.839 nan 8.150 nan 0.000 0.525 53 I N 3.874 124.390 120.570 -0.090 0.000 2.382 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 53 I C -0.409 175.750 176.117 0.070 0.000 1.002 53 I CA -0.738 60.566 61.300 0.006 0.000 1.135 53 I CB 1.812 39.707 38.000 -0.175 0.000 1.288 53 I HN 0.292 nan 8.210 nan 0.000 0.448 54 V N 5.534 125.524 119.914 0.126 0.000 2.583 54 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 54 V C 0.582 176.765 176.094 0.149 0.000 1.051 54 V CA 0.003 62.375 62.300 0.120 0.000 1.010 54 V CB 1.411 33.292 31.823 0.098 0.000 0.988 54 V HN 0.921 nan 8.190 nan 0.000 0.478 55 T N 1.573 116.212 114.554 0.141 0.000 2.804 55 T HA 0.822 5.172 4.350 -0.000 0.000 0.290 55 T C 0.050 174.782 174.700 0.054 0.000 1.099 55 T CA -0.047 62.122 62.100 0.114 0.000 1.011 55 T CB 1.898 70.856 68.868 0.151 0.000 1.291 55 T HN 0.813 nan 8.240 nan 0.000 0.523 56 G N -0.404 108.396 108.800 0.000 0.000 3.099 56 G HA2 0.447 4.407 3.960 -0.000 0.000 0.151 56 G HA3 0.447 4.407 3.960 -0.000 0.000 0.151 56 G C 0.455 175.319 174.900 -0.060 0.000 1.265 56 G CA -0.695 44.369 45.100 -0.059 0.000 0.981 56 G HN 0.754 nan 8.290 nan 0.000 0.601 57 R N -0.685 119.755 120.500 -0.100 0.000 2.200 57 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 57 R C 0.386 176.644 176.300 -0.070 0.000 1.033 57 R CA 0.347 56.402 56.100 -0.075 0.000 1.000 57 R CB 0.018 30.272 30.300 -0.076 0.000 0.906 57 R HN 0.280 nan 8.270 nan 0.000 0.462 58 N N 0.802 119.453 118.700 -0.082 0.000 2.994 58 N HA -0.001 4.739 4.740 -0.000 0.000 0.306 58 N C -0.018 175.456 175.510 -0.059 0.000 1.348 58 N CA 0.039 53.047 53.050 -0.070 0.000 1.109 58 N CB 0.908 39.349 38.487 -0.076 0.000 1.415 58 N HN 0.145 nan 8.380 nan 0.000 0.529 59 K N -0.569 119.797 120.400 -0.056 0.000 2.137 59 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 59 K C 1.837 178.384 176.600 -0.089 0.000 1.052 59 K CA 0.460 56.715 56.287 -0.054 0.000 0.961 59 K CB -0.093 32.370 32.500 -0.062 0.000 0.741 59 K HN -0.057 nan 8.250 nan 0.000 0.452 60 R N 1.665 122.107 120.500 -0.097 0.000 2.224 60 R HA -0.259 4.080 4.340 -0.000 0.000 0.251 60 R C 1.944 178.185 176.300 -0.099 0.000 1.123 60 R CA 2.701 58.739 56.100 -0.103 0.000 0.944 60 R CB -1.231 29.021 30.300 -0.079 0.000 0.910 60 R HN 0.357 nan 8.270 nan 0.000 0.440 61 S N 0.083 115.732 115.700 -0.085 0.000 2.365 61 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 61 S C 1.913 176.451 174.600 -0.104 0.000 1.039 61 S CA 1.514 59.659 58.200 -0.091 0.000 1.033 61 S CB -0.456 62.688 63.200 -0.094 0.000 0.887 61 S HN 0.380 nan 8.310 nan 0.000 0.447 62 L N 1.131 122.307 121.223 -0.079 0.000 2.046 62 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 62 L C 2.520 179.402 176.870 0.021 0.000 1.077 62 L CA 1.431 56.254 54.840 -0.027 0.000 0.747 62 L CB -0.297 41.811 42.059 0.081 0.000 0.896 62 L HN 0.386 nan 8.230 nan 0.000 0.432 63 E N -0.475 119.678 120.200 -0.078 0.000 2.076 63 E HA -0.203 4.146 4.350 -0.000 0.000 0.190 63 E C 1.640 178.150 176.600 -0.149 0.000 0.979 63 E CA 1.321 57.598 56.400 -0.206 0.000 0.807 63 E CB -0.026 29.375 29.700 -0.498 0.000 0.761 63 E HN 0.525 nan 8.360 nan 0.000 0.454 64 D N 0.179 120.492 120.400 -0.145 0.000 2.144 64 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 64 D C 1.576 177.767 176.300 -0.181 0.000 0.984 64 D CA 0.810 54.726 54.000 -0.140 0.000 0.834 64 D CB -0.174 40.562 40.800 -0.107 0.000 0.955 64 D HN 0.124 nan 8.370 nan 0.000 0.465 65 Y N -0.171 119.902 120.300 -0.378 0.000 2.207 65 Y HA -0.170 4.379 4.550 -0.000 0.000 0.287 65 Y C 1.200 176.707 175.900 -0.654 0.000 1.156 65 Y CA 1.369 59.128 58.100 -0.568 0.000 1.182 65 Y CB -0.246 37.719 38.460 -0.825 0.000 0.979 65 Y HN 0.018 nan 8.280 nan 0.000 0.521 66 F N -0.421 119.331 119.950 -0.330 0.000 2.660 66 F HA 0.149 4.675 4.527 -0.000 0.000 0.302 66 F C 0.151 175.655 175.800 -0.493 0.000 1.103 66 F CA -0.666 56.939 58.000 -0.659 0.000 1.340 66 F CB 0.106 38.264 39.000 -1.403 0.000 1.048 66 F HN -0.146 nan 8.300 nan 0.000 0.551 67 D N -0.067 120.214 120.400 -0.198 0.000 2.229 67 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 67 D C 0.170 176.355 176.300 -0.192 0.000 1.027 67 D CA -0.076 53.838 54.000 -0.143 0.000 0.923 67 D CB 1.406 42.134 40.800 -0.119 0.000 1.174 67 D HN -0.233 nan 8.370 nan 0.000 0.443 68 T N 0.255 114.706 114.554 -0.172 0.000 2.794 68 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 68 T C -0.079 174.357 174.700 -0.441 0.000 0.949 68 T CA -0.202 61.727 62.100 -0.285 0.000 1.101 68 T CB -0.028 68.719 68.868 -0.200 0.000 0.905 68 T HN 0.405 nan 8.240 nan 0.000 0.516 69 S N 3.903 119.217 115.700 -0.645 0.000 2.806 69 S HA 0.648 5.118 4.470 -0.000 0.000 0.306 69 S C -0.836 173.151 174.600 -1.022 0.000 1.167 69 S CA -0.662 57.136 58.200 -0.669 0.000 0.847 69 S CB 1.134 64.174 63.200 -0.267 0.000 1.216 69 S HN 0.715 nan 8.310 nan 0.000 0.532 70 Y N -1.683 118.603 120.300 -0.025 0.000 2.617 70 Y HA 0.397 4.947 4.550 -0.000 0.000 0.280 70 Y C 1.730 177.672 175.900 0.069 0.000 1.005 70 Y CA -0.129 57.970 58.100 -0.002 0.000 1.194 70 Y CB -0.468 37.942 38.460 -0.084 0.000 1.405 70 Y HN 0.654 nan 8.280 nan 0.000 0.580 71 E N 2.011 122.311 120.200 0.166 0.000 2.012 71 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 71 E C 1.505 178.163 176.600 0.097 0.000 1.007 71 E CA 1.804 58.280 56.400 0.127 0.000 0.816 71 E CB -0.142 29.599 29.700 0.069 0.000 0.762 71 E HN 0.502 nan 8.360 nan 0.000 0.451 72 I N 0.380 120.973 120.570 0.039 0.000 3.858 72 I HA 0.081 4.251 4.170 -0.000 0.000 0.325 72 I C 1.218 177.338 176.117 0.005 0.000 1.403 72 I CA 0.104 61.411 61.300 0.013 0.000 1.169 72 I CB -0.046 37.946 38.000 -0.012 0.000 1.077 72 I HN 0.191 nan 8.210 nan 0.000 0.403 73 E N 0.740 120.967 120.200 0.046 0.000 2.611 73 E HA -0.154 4.196 4.350 -0.000 0.000 0.284 73 E C 1.708 178.366 176.600 0.097 0.000 0.800 73 E CA 0.115 56.540 56.400 0.041 0.000 1.264 73 E CB -0.355 29.354 29.700 0.014 0.000 1.735 73 E HN 0.567 nan 8.360 nan 0.000 0.526 74 H N 1.371 120.463 119.070 0.037 0.000 2.541 74 H HA -0.119 4.437 4.556 -0.000 0.000 0.289 74 H C 1.679 177.023 175.328 0.027 0.000 1.054 74 H CA 1.387 57.460 56.048 0.041 0.000 1.250 74 H CB -0.184 29.620 29.762 0.071 0.000 1.369 74 H HN 0.226 nan 8.280 nan 0.000 0.578 75 Q N 0.998 120.613 119.800 -0.308 0.000 1.800 75 Q HA -0.162 4.178 4.340 -0.000 0.000 0.289 75 Q C 1.361 177.214 176.000 -0.246 0.000 1.015 75 Q CA 1.141 56.736 55.803 -0.348 0.000 0.890 75 Q CB -0.559 28.131 28.738 -0.081 0.000 0.958 75 Q HN 0.463 nan 8.270 nan 0.000 0.416 76 I N 2.624 123.122 120.570 -0.120 0.000 2.872 76 I HA -0.097 4.073 4.170 -0.000 0.000 0.278 76 I C 0.369 176.443 176.117 -0.073 0.000 1.005 76 I CA 0.988 62.239 61.300 -0.081 0.000 2.196 76 I CB -1.050 36.923 38.000 -0.046 0.000 1.438 76 I HN 0.408 nan 8.210 nan 0.000 0.935 77 Q N 1.149 120.889 119.800 -0.100 0.000 2.228 77 Q HA 0.137 4.477 4.340 -0.000 0.000 0.211 77 Q C 1.620 177.593 176.000 -0.045 0.000 0.890 77 Q CA 0.029 55.794 55.803 -0.064 0.000 0.953 77 Q CB 0.558 29.257 28.738 -0.066 0.000 1.053 77 Q HN 0.692 nan 8.270 nan 0.000 0.471 78 G N 0.044 108.817 108.800 -0.044 0.000 2.662 78 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 78 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 78 G C 0.633 175.522 174.900 -0.018 0.000 1.141 78 G CA 0.184 45.266 45.100 -0.029 0.000 0.797 78 G HN 0.147 nan 8.290 nan 0.000 0.531 79 T N 1.469 116.012 114.554 -0.018 0.000 2.928 79 T HA 0.167 4.516 4.350 -0.000 0.000 0.284 79 T C 1.499 176.195 174.700 -0.006 0.000 1.008 79 T CA -0.337 61.757 62.100 -0.010 0.000 1.057 79 T CB 1.527 70.389 68.868 -0.009 0.000 1.018 79 T HN 0.306 nan 8.240 nan 0.000 0.493 80 N N 1.064 119.763 118.700 -0.001 0.000 2.322 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.189 80 N C 0.248 175.760 175.510 0.003 0.000 1.012 80 N CA 0.911 53.962 53.050 0.003 0.000 0.880 80 N CB -0.172 38.319 38.487 0.007 0.000 0.967 80 N HN 0.229 nan 8.380 nan 0.000 0.439 81 K N 1.659 122.060 120.400 0.001 0.000 2.167 81 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 81 K C 0.285 176.882 176.600 -0.005 0.000 1.103 81 K CA 0.017 56.304 56.287 0.001 0.000 0.963 81 K CB -0.177 32.324 32.500 0.001 0.000 1.243 81 K HN 0.524 nan 8.250 nan 0.000 0.407 82 E N 0.624 120.823 120.200 -0.001 0.000 2.513 82 E HA 0.047 4.397 4.350 -0.000 0.000 0.159 82 E C -0.019 176.584 176.600 0.004 0.000 0.884 82 E CA -0.237 56.163 56.400 -0.001 0.000 1.351 82 E CB -0.046 29.654 29.700 -0.001 0.000 1.203 82 E HN 0.228 nan 8.360 nan 0.000 0.584 83 N N 1.009 119.712 118.700 0.005 0.000 2.348 83 N HA 0.136 4.876 4.740 -0.000 0.000 0.183 83 N C 1.553 177.067 175.510 0.007 0.000 1.094 83 N CA 0.844 53.899 53.050 0.008 0.000 0.885 83 N CB 0.832 39.326 38.487 0.012 0.000 1.065 83 N HN 0.200 nan 8.380 nan 0.000 0.472 84 A N 0.817 123.640 122.820 0.005 0.000 2.119 84 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 84 A C 1.853 179.434 177.584 -0.006 0.000 1.153 84 A CA 0.607 52.647 52.037 0.004 0.000 0.692 84 A CB -0.243 18.760 19.000 0.006 0.000 0.799 84 A HN 0.148 nan 8.150 nan 0.000 0.458 85 L N -1.541 119.675 121.223 -0.011 0.000 2.640 85 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 85 L C 2.061 178.918 176.870 -0.021 0.000 1.123 85 L CA 0.002 54.826 54.840 -0.027 0.000 0.900 85 L CB -0.083 41.957 42.059 -0.033 0.000 1.146 85 L HN 0.280 nan 8.230 nan 0.000 0.484 86 K N 0.733 121.129 120.400 -0.007 0.000 2.009 86 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 86 K C 2.387 178.988 176.600 0.002 0.000 1.049 86 K CA 2.099 58.387 56.287 0.001 0.000 0.929 86 K CB -0.069 32.436 32.500 0.008 0.000 0.714 86 K HN 0.398 nan 8.250 nan 0.000 0.440 87 S N 1.435 117.136 115.700 0.001 0.000 2.344 87 S HA -0.203 4.267 4.470 -0.000 0.000 0.217 87 S C 2.066 176.675 174.600 0.014 0.000 1.033 87 S CA 1.326 59.531 58.200 0.008 0.000 1.017 87 S CB -0.709 62.490 63.200 -0.002 0.000 0.941 87 S HN 0.277 nan 8.310 nan 0.000 0.430 88 I N 2.486 123.056 120.570 -0.001 0.000 2.151 88 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 88 I C 2.738 178.841 176.117 -0.023 0.000 1.080 88 I CA 1.573 62.868 61.300 -0.008 0.000 1.339 88 I CB -0.656 37.273 38.000 -0.118 0.000 1.039 88 I HN 0.303 nan 8.210 nan 0.000 0.409 89 R N 0.494 120.967 120.500 -0.045 0.000 2.091 89 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 89 R C 2.296 178.597 176.300 0.001 0.000 1.136 89 R CA 1.956 58.032 56.100 -0.040 0.000 0.959 89 R CB -0.798 29.482 30.300 -0.033 0.000 0.856 89 R HN 0.612 nan 8.270 nan 0.000 0.437 90 N N 0.636 119.345 118.700 0.014 0.000 2.244 90 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 90 N C 1.956 177.493 175.510 0.045 0.000 1.016 90 N CA 1.099 54.166 53.050 0.027 0.000 0.866 90 N CB -0.024 38.478 38.487 0.024 0.000 0.980 90 N HN 0.270 nan 8.380 nan 0.000 0.430 91 I N 1.091 121.701 120.570 0.066 0.000 2.142 91 I HA -0.257 3.912 4.170 -0.000 0.000 0.240 91 I C 2.274 178.489 176.117 0.164 0.000 1.078 91 I CA 0.907 62.272 61.300 0.108 0.000 1.343 91 I CB -0.237 37.862 38.000 0.165 0.000 1.046 91 I HN 0.121 nan 8.210 nan 0.000 0.405 92 I N 1.043 121.704 120.570 0.152 0.000 2.264 92 I HA -0.297 3.872 4.170 -0.000 0.000 0.248 92 I C 2.391 178.579 176.117 0.118 0.000 1.111 92 I CA 1.714 63.104 61.300 0.151 0.000 1.382 92 I CB -0.388 37.621 38.000 0.016 0.000 1.060 92 I HN 0.413 nan 8.210 nan 0.000 0.418 93 E N 0.573 120.814 120.200 0.068 0.000 2.479 93 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 93 E C 1.593 178.221 176.600 0.046 0.000 1.049 93 E CA 0.276 56.707 56.400 0.052 0.000 0.870 93 E CB 0.143 29.864 29.700 0.036 0.000 0.944 93 E HN 0.449 nan 8.360 nan 0.000 0.492 94 K N -0.177 120.251 120.400 0.047 0.000 2.399 94 K HA 0.213 4.533 4.320 -0.000 0.000 0.196 94 K C 0.132 176.726 176.600 -0.010 0.000 1.103 94 K CA -0.009 56.290 56.287 0.019 0.000 0.986 94 K CB 0.861 33.369 32.500 0.014 0.000 0.952 94 K HN 0.076 nan 8.250 nan 0.000 0.541 95 C N -0.083 119.210 119.300 -0.012 0.000 2.401 95 C HA 0.485 4.945 4.460 -0.000 0.000 0.356 95 C C 0.137 175.050 174.990 -0.127 0.000 1.192 95 C CA -1.381 57.546 59.018 -0.152 0.000 2.028 95 C CB 1.312 28.828 27.740 -0.374 0.000 2.344 95 C HN 0.472 nan 8.230 nan 0.000 0.525 96 C N 2.351 121.493 119.300 -0.263 0.000 2.316 96 C HA 0.746 5.206 4.460 -0.000 0.000 0.324 96 C C -0.828 173.986 174.990 -0.294 0.000 1.226 96 C CA -0.598 58.341 59.018 -0.132 0.000 1.450 96 C CB -1.773 25.922 27.740 -0.076 0.000 2.123 96 C HN 0.698 nan 8.230 nan 0.000 0.454 97 F N 4.340 124.246 119.950 -0.074 0.000 2.379 97 F HA 0.662 5.189 4.527 -0.000 0.000 0.332 97 F C 0.954 176.702 175.800 -0.087 0.000 1.096 97 F CA 0.168 58.081 58.000 -0.145 0.000 1.105 97 F CB 1.733 40.678 39.000 -0.092 0.000 1.189 97 F HN 0.729 nan 8.300 nan 0.000 0.515 98 S N 1.128 116.756 115.700 -0.119 0.000 2.541 98 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 98 S C -1.769 172.686 174.600 -0.243 0.000 1.133 98 S CA -0.880 57.307 58.200 -0.023 0.000 0.876 98 S CB 1.495 64.680 63.200 -0.023 0.000 1.105 98 S HN 0.416 nan 8.310 nan 0.000 0.470 99 Y N -0.150 120.191 120.300 0.069 0.000 2.576 99 Y HA 0.813 5.363 4.550 -0.000 0.000 0.346 99 Y C -0.451 175.468 175.900 0.032 0.000 1.018 99 Y CA -1.217 56.922 58.100 0.063 0.000 1.050 99 Y CB 2.076 40.576 38.460 0.066 0.000 1.280 99 Y HN 0.765 nan 8.280 nan 0.000 0.474 100 V N 2.685 122.711 119.914 0.187 0.000 2.577 100 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 100 V C -1.199 174.952 176.094 0.095 0.000 1.052 100 V CA -0.765 61.594 62.300 0.098 0.000 0.891 100 V CB 1.288 33.130 31.823 0.031 0.000 1.017 100 V HN 0.755 nan 8.190 nan 0.000 0.436 101 R N 4.750 125.296 120.500 0.076 0.000 2.449 101 R HA 0.306 4.646 4.340 -0.000 0.000 0.296 101 R C -0.100 176.233 176.300 0.056 0.000 1.047 101 R CA 0.455 56.592 56.100 0.061 0.000 1.018 101 R CB 0.609 30.931 30.300 0.037 0.000 0.962 101 R HN 0.872 nan 8.270 nan 0.000 0.428 102 Q N 3.302 123.142 119.800 0.066 0.000 2.241 102 Q HA 0.145 4.485 4.340 -0.000 0.000 0.254 102 Q C 0.023 176.072 176.000 0.082 0.000 0.917 102 Q CA -0.798 55.060 55.803 0.091 0.000 0.919 102 Q CB 1.284 30.096 28.738 0.122 0.000 1.237 102 Q HN 0.621 nan 8.270 nan 0.000 0.434 103 K N 1.515 121.976 120.400 0.101 0.000 2.057 103 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 103 K C -0.413 176.230 176.600 0.073 0.000 1.050 103 K CA 1.046 57.377 56.287 0.074 0.000 0.935 103 K CB 0.090 32.634 32.500 0.073 0.000 0.715 103 K HN 0.521 nan 8.250 nan 0.000 0.439 104 Q N -0.558 119.295 119.800 0.088 0.000 2.364 104 Q HA 0.336 4.676 4.340 -0.000 0.000 0.251 104 Q C -1.025 175.038 176.000 0.105 0.000 0.927 104 Q CA -0.437 55.433 55.803 0.113 0.000 0.924 104 Q CB 0.838 29.616 28.738 0.066 0.000 1.419 104 Q HN -0.113 nan 8.270 nan 0.000 0.427 105 M N 2.717 122.474 119.600 0.261 0.000 2.327 105 M HA 0.069 4.548 4.480 -0.000 0.000 0.353 105 M C -0.230 176.102 176.300 0.053 0.000 1.539 105 M CA 0.785 56.220 55.300 0.224 0.000 1.039 105 M CB 0.021 32.870 32.600 0.414 0.000 1.967 105 M HN 0.652 nan 8.290 nan 0.000 0.459 106 K N 2.512 122.902 120.400 -0.016 0.000 2.706 106 K HA 0.403 4.722 4.320 -0.000 0.000 0.203 106 K C 0.287 176.908 176.600 0.035 0.000 1.102 106 K CA 0.155 56.387 56.287 -0.092 0.000 1.058 106 K CB 0.463 32.730 32.500 -0.387 0.000 0.779 106 K HN 0.992 nan 8.250 nan 0.000 0.483 107 G N 0.897 109.747 108.800 0.083 0.000 2.555 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 107 G C 0.126 175.097 174.900 0.119 0.000 1.275 107 G CA -0.455 44.701 45.100 0.094 0.000 0.871 107 G HN 0.102 nan 8.290 nan 0.000 0.603 108 L N 1.338 122.611 121.223 0.084 0.000 2.141 108 L HA 0.245 4.585 4.340 -0.000 0.000 0.209 108 L C 2.633 179.524 176.870 0.035 0.000 1.094 108 L CA 3.438 58.312 54.840 0.056 0.000 0.763 108 L CB -0.856 41.220 42.059 0.028 0.000 0.908 108 L HN 1.212 nan 8.230 nan 0.000 0.437 109 G N -1.654 107.175 108.800 0.048 0.000 2.414 109 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.215 109 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.215 109 G C 1.677 176.622 174.900 0.075 0.000 1.188 109 G CA 0.791 45.915 45.100 0.040 0.000 0.783 109 G HN 0.587 nan 8.290 nan 0.000 0.537 110 H N 1.304 120.396 119.070 0.037 0.000 2.387 110 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 110 H C 2.697 178.057 175.328 0.054 0.000 1.099 110 H CA 1.539 57.614 56.048 0.046 0.000 1.315 110 H CB -0.078 29.711 29.762 0.045 0.000 1.380 110 H HN 0.305 nan 8.280 nan 0.000 0.513 111 A N 1.513 124.399 122.820 0.110 0.000 1.873 111 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 111 A C 2.518 180.120 177.584 0.030 0.000 1.186 111 A CA 1.157 53.239 52.037 0.075 0.000 0.616 111 A CB -0.505 18.560 19.000 0.109 0.000 0.823 111 A HN 0.377 nan 8.150 nan 0.000 0.442 112 I N -0.149 120.450 120.570 0.047 0.000 2.335 112 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 112 I C 2.418 178.645 176.117 0.183 0.000 1.129 112 I CA 1.138 62.502 61.300 0.106 0.000 1.402 112 I CB -1.177 36.864 38.000 0.068 0.000 1.069 112 I HN 0.327 nan 8.210 nan 0.000 0.424 113 L N 0.233 121.495 121.223 0.066 0.000 2.007 113 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 113 L C 2.639 179.439 176.870 -0.117 0.000 1.073 113 L CA 1.624 56.481 54.840 0.027 0.000 0.744 113 L CB -0.584 41.413 42.059 -0.103 0.000 0.898 113 L HN 0.183 nan 8.230 nan 0.000 0.435 114 T N -0.371 114.079 114.554 -0.173 0.000 2.653 114 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 114 T C 1.599 176.219 174.700 -0.133 0.000 1.035 114 T CA 1.544 63.557 62.100 -0.145 0.000 1.154 114 T CB -0.716 68.100 68.868 -0.086 0.000 0.862 114 T HN 0.618 nan 8.240 nan 0.000 0.441 115 G N 0.633 109.377 108.800 -0.094 0.000 2.479 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 115 G C 1.244 175.978 174.900 -0.278 0.000 1.115 115 G CA 1.159 46.185 45.100 -0.123 0.000 0.757 115 G HN 0.654 nan 8.290 nan 0.000 0.560 116 E N 0.608 120.534 120.200 -0.458 0.000 2.147 116 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 116 E C 2.611 178.885 176.600 -0.544 0.000 1.005 116 E CA 1.059 56.886 56.400 -0.954 0.000 0.810 116 E CB -0.311 28.624 29.700 -1.275 0.000 0.736 116 E HN 0.370 nan 8.360 nan 0.000 0.460 117 A N 0.195 122.810 122.820 -0.341 0.000 2.234 117 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 117 A C 1.863 179.343 177.584 -0.174 0.000 1.167 117 A CA 1.028 52.934 52.037 -0.217 0.000 0.698 117 A CB -0.235 18.679 19.000 -0.143 0.000 0.779 117 A HN 0.356 nan 8.150 nan 0.000 0.475 118 L N -2.570 118.533 121.223 -0.199 0.000 2.685 118 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 118 L C 1.735 178.505 176.870 -0.168 0.000 1.070 118 L CA 0.032 54.785 54.840 -0.146 0.000 0.888 118 L CB 0.028 42.020 42.059 -0.111 0.000 1.203 118 L HN 0.195 nan 8.230 nan 0.000 0.499 119 I N -0.237 120.181 120.570 -0.254 0.000 2.867 119 I HA 0.170 4.340 4.170 -0.000 0.000 0.265 119 I C 1.744 177.757 176.117 -0.174 0.000 1.162 119 I CA 1.014 62.170 61.300 -0.240 0.000 1.471 119 I CB -0.390 37.332 38.000 -0.463 0.000 1.123 119 I HN 0.294 nan 8.210 nan 0.000 0.440 120 G N 0.881 109.521 108.800 -0.266 0.000 2.557 120 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.292 120 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.292 120 G C 0.474 175.306 174.900 -0.112 0.000 1.162 120 G CA 0.318 45.298 45.100 -0.199 0.000 0.964 120 G HN 0.388 nan 8.290 nan 0.000 0.541 121 N N 2.381 121.087 118.700 0.011 0.000 2.750 121 N HA 0.417 5.156 4.740 -0.000 0.000 0.253 121 N C -0.723 174.867 175.510 0.133 0.000 1.408 121 N CA 0.679 53.797 53.050 0.113 0.000 0.780 121 N CB 0.331 38.859 38.487 0.069 0.000 1.191 121 N HN 0.927 nan 8.380 nan 0.000 0.511 122 E N 0.430 120.749 120.200 0.197 0.000 2.388 122 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 122 E C -3.117 173.633 176.600 0.249 0.000 1.019 122 E CA -1.626 54.877 56.400 0.172 0.000 0.806 122 E CB 1.497 31.263 29.700 0.111 0.000 1.246 122 E HN 0.044 nan 8.360 nan 0.000 0.443 123 P HA 0.025 nan 4.420 nan 0.000 0.266 123 P C -0.833 176.513 177.300 0.077 0.000 1.193 123 P CA 0.349 63.455 63.100 0.010 0.000 0.770 123 P CB -0.010 31.611 31.700 -0.130 0.000 0.836 124 F N -1.108 118.727 119.950 -0.191 0.000 2.654 124 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 124 F C -1.244 174.436 175.800 -0.200 0.000 1.108 124 F CA -1.600 56.303 58.000 -0.163 0.000 0.957 124 F CB 0.787 39.740 39.000 -0.078 0.000 1.309 124 F HN 0.421 nan 8.300 nan 0.000 0.446 125 A N 1.438 124.194 122.820 -0.106 0.000 2.279 125 A HA 0.846 5.166 4.320 -0.000 0.000 0.303 125 A C -1.128 176.389 177.584 -0.112 0.000 1.108 125 A CA -0.752 51.170 52.037 -0.192 0.000 0.830 125 A CB 1.262 20.160 19.000 -0.170 0.000 1.106 125 A HN 0.891 nan 8.150 nan 0.000 0.493 126 V N 1.839 121.677 119.914 -0.127 0.000 2.760 126 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 126 V C -0.630 175.417 176.094 -0.079 0.000 1.077 126 V CA -0.185 62.066 62.300 -0.082 0.000 0.910 126 V CB 1.628 33.450 31.823 -0.000 0.000 1.008 126 V HN 0.757 nan 8.190 nan 0.000 0.424 127 I N 4.647 125.105 120.570 -0.186 0.000 2.619 127 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 127 I C -1.039 175.108 176.117 0.050 0.000 1.100 127 I CA -0.563 60.686 61.300 -0.086 0.000 1.043 127 I CB 2.429 40.334 38.000 -0.159 0.000 1.239 127 I HN 0.342 nan 8.210 nan 0.000 0.420 128 L N 5.644 126.933 121.223 0.109 0.000 2.297 128 L HA 0.392 4.732 4.340 -0.000 0.000 0.277 128 L C 1.360 178.320 176.870 0.150 0.000 1.040 128 L CA -0.337 54.589 54.840 0.144 0.000 0.867 128 L CB 1.500 43.645 42.059 0.142 0.000 1.244 128 L HN 0.827 nan 8.230 nan 0.000 0.433 129 A N 1.416 124.354 122.820 0.197 0.000 2.159 129 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 129 A C 1.664 179.324 177.584 0.128 0.000 1.163 129 A CA 1.787 53.937 52.037 0.187 0.000 0.664 129 A CB -0.293 18.825 19.000 0.197 0.000 0.803 129 A HN 0.718 nan 8.150 nan 0.000 0.470 130 D N 0.238 120.701 120.400 0.105 0.000 2.264 130 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 130 D C -0.273 176.097 176.300 0.117 0.000 0.966 130 D CA 0.662 54.713 54.000 0.085 0.000 0.864 130 D CB -0.077 40.766 40.800 0.071 0.000 0.933 130 D HN 0.330 nan 8.370 nan 0.000 0.499 131 D N 0.840 121.310 120.400 0.117 0.000 2.479 131 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 131 D C -0.278 176.096 176.300 0.124 0.000 1.131 131 D CA -0.507 53.565 54.000 0.119 0.000 0.916 131 D CB 0.801 41.646 40.800 0.074 0.000 1.022 131 D HN 0.012 nan 8.370 nan 0.000 0.515 132 L N 3.431 124.755 121.223 0.169 0.000 2.325 132 L HA 0.206 4.546 4.340 -0.000 0.000 0.284 132 L C -0.795 176.232 176.870 0.261 0.000 1.089 132 L CA -0.510 54.433 54.840 0.172 0.000 0.836 132 L CB -0.068 42.058 42.059 0.112 0.000 1.184 132 L HN 0.276 nan 8.230 nan 0.000 0.444 133 C N 6.008 125.423 119.300 0.191 0.000 2.376 133 C HA 0.682 5.142 4.460 -0.000 0.000 0.335 133 C C 0.143 175.284 174.990 0.251 0.000 1.229 133 C CA -1.067 58.062 59.018 0.186 0.000 1.867 133 C CB 0.785 28.529 27.740 0.007 0.000 2.319 133 C HN 0.869 nan 8.230 nan 0.000 0.515 134 I N 1.744 122.483 120.570 0.283 0.000 2.722 134 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 134 I C -0.847 175.400 176.117 0.217 0.000 1.161 134 I CA 0.311 61.782 61.300 0.284 0.000 1.032 134 I CB 1.928 40.137 38.000 0.348 0.000 1.244 134 I HN 0.629 nan 8.210 nan 0.000 0.421 135 S N 5.642 121.435 115.700 0.156 0.000 2.561 135 S HA 0.463 4.933 4.470 -0.000 0.000 0.303 135 S C -0.721 173.880 174.600 0.002 0.000 1.110 135 S CA -0.684 57.529 58.200 0.020 0.000 1.034 135 S CB 0.467 63.666 63.200 -0.002 0.000 1.010 135 S HN 0.704 nan 8.310 nan 0.000 0.482 136 H N 3.000 122.169 119.070 0.166 0.000 3.086 136 H HA 0.159 4.715 4.556 -0.000 0.000 0.265 136 H C 0.054 175.421 175.328 0.065 0.000 1.092 136 H CA 0.503 56.616 56.048 0.108 0.000 1.487 136 H CB -0.884 28.933 29.762 0.091 0.000 1.514 136 H HN 0.898 nan 8.280 nan 0.000 0.497 137 D N 1.144 121.562 120.400 0.029 0.000 2.720 137 D HA -0.248 4.392 4.640 -0.000 0.000 0.229 137 D C -1.139 175.027 176.300 -0.224 0.000 1.198 137 D CA 1.279 55.240 54.000 -0.066 0.000 0.639 137 D CB -2.176 38.580 40.800 -0.073 0.000 1.003 137 D HN 0.884 nan 8.370 nan 0.000 0.411 138 H N -2.029 117.015 119.070 -0.042 0.000 3.046 138 H HA 0.519 5.075 4.556 -0.000 0.000 0.361 138 H C -2.357 172.970 175.328 -0.003 0.000 1.235 138 H CA -2.224 53.801 56.048 -0.039 0.000 1.146 138 H CB 1.606 31.294 29.762 -0.123 0.000 1.859 138 H HN -0.084 nan 8.280 nan 0.000 0.548 139 P HA -0.007 nan 4.420 nan 0.000 0.269 139 P C -0.463 176.901 177.300 0.108 0.000 1.217 139 P CA -0.282 62.888 63.100 0.117 0.000 0.783 139 P CB 0.553 32.316 31.700 0.103 0.000 0.898 140 S N 0.099 115.852 115.700 0.089 0.000 2.572 140 S HA -0.017 4.453 4.470 -0.000 0.000 0.262 140 S C 1.335 175.978 174.600 0.073 0.000 1.375 140 S CA -0.454 57.797 58.200 0.084 0.000 0.996 140 S CB -0.179 63.067 63.200 0.077 0.000 0.892 140 S HN 0.191 nan 8.310 nan 0.000 0.562 141 V N 1.135 121.075 119.914 0.044 0.000 2.307 141 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 141 V C 2.394 178.494 176.094 0.010 0.000 1.045 141 V CA 1.507 63.815 62.300 0.013 0.000 1.024 141 V CB -0.908 30.796 31.823 -0.198 0.000 0.651 141 V HN 0.824 nan 8.190 nan 0.000 0.449 142 L N 0.561 121.771 121.223 -0.021 0.000 2.131 142 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 142 L C 2.437 179.294 176.870 -0.021 0.000 1.092 142 L CA 2.389 57.207 54.840 -0.036 0.000 0.759 142 L CB -0.724 41.311 42.059 -0.040 0.000 0.903 142 L HN 0.423 nan 8.230 nan 0.000 0.435 143 K N 0.084 120.488 120.400 0.008 0.000 2.002 143 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 143 K C 2.034 178.634 176.600 0.000 0.000 1.048 143 K CA 1.667 57.961 56.287 0.011 0.000 0.930 143 K CB -0.172 32.349 32.500 0.034 0.000 0.714 143 K HN 0.354 nan 8.250 nan 0.000 0.438 144 Q N -0.052 119.763 119.800 0.026 0.000 2.096 144 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 144 Q C 2.257 178.157 176.000 -0.167 0.000 0.993 144 Q CA 2.463 58.264 55.803 -0.003 0.000 0.862 144 Q CB -0.265 28.578 28.738 0.175 0.000 0.915 144 Q HN 0.428 nan 8.270 nan 0.000 0.416 145 M N 0.137 119.656 119.600 -0.134 0.000 2.067 145 M HA -0.162 4.317 4.480 -0.000 0.000 0.260 145 M C 2.591 178.829 176.300 -0.103 0.000 1.069 145 M CA 1.961 57.147 55.300 -0.189 0.000 1.117 145 M CB -0.822 31.726 32.600 -0.087 0.000 1.334 145 M HN 0.385 nan 8.290 nan 0.000 0.407 146 T N -2.322 112.198 114.554 -0.058 0.000 2.788 146 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 146 T C 1.928 176.657 174.700 0.048 0.000 1.044 146 T CA 1.820 63.915 62.100 -0.008 0.000 1.139 146 T CB -0.631 68.225 68.868 -0.020 0.000 0.867 146 T HN 0.336 nan 8.240 nan 0.000 0.454 147 S N 0.577 116.276 115.700 -0.001 0.000 2.368 147 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 147 S C 1.949 176.543 174.600 -0.010 0.000 1.030 147 S CA 0.775 58.975 58.200 -0.000 0.000 0.999 147 S CB -0.655 62.537 63.200 -0.013 0.000 0.844 147 S HN 0.538 nan 8.310 nan 0.000 0.459 148 L N -0.001 121.184 121.223 -0.063 0.000 2.191 148 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 148 L C 2.163 179.071 176.870 0.063 0.000 1.103 148 L CA 1.599 56.405 54.840 -0.057 0.000 0.769 148 L CB -0.472 41.426 42.059 -0.267 0.000 0.908 148 L HN 0.511 nan 8.230 nan 0.000 0.438 149 Y N 0.547 120.815 120.300 -0.053 0.000 2.293 149 Y HA -0.247 4.303 4.550 -0.000 0.000 0.291 149 Y C 2.623 178.516 175.900 -0.012 0.000 1.137 149 Y CA 1.256 59.344 58.100 -0.020 0.000 1.202 149 Y CB -0.052 38.378 38.460 -0.050 0.000 0.990 149 Y HN 0.231 nan 8.280 nan 0.000 0.537 150 Q N 0.645 120.426 119.800 -0.032 0.000 2.234 150 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 150 Q C 2.060 177.958 176.000 -0.170 0.000 0.980 150 Q CA 1.754 57.500 55.803 -0.096 0.000 0.869 150 Q CB -0.222 28.499 28.738 -0.028 0.000 0.912 150 Q HN 0.571 nan 8.270 nan 0.000 0.436 151 K N -1.022 119.286 120.400 -0.154 0.000 2.161 151 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 151 K C 1.660 178.055 176.600 -0.342 0.000 1.035 151 K CA 0.297 56.448 56.287 -0.226 0.000 0.970 151 K CB 0.007 32.390 32.500 -0.195 0.000 0.866 151 K HN 0.017 nan 8.250 nan 0.000 0.461 152 Y N 1.892 122.062 120.300 -0.217 0.000 2.457 152 Y HA 0.008 4.558 4.550 -0.000 0.000 0.292 152 Y C 0.190 175.922 175.900 -0.280 0.000 1.125 152 Y CA 0.748 58.727 58.100 -0.202 0.000 1.254 152 Y CB 0.332 38.714 38.460 -0.130 0.000 1.012 152 Y HN 0.174 nan 8.280 nan 0.000 0.555 153 Q N -0.528 118.996 119.800 -0.460 0.000 2.435 153 Q HA -0.228 4.112 4.340 -0.000 0.000 0.312 153 Q C -0.231 175.667 176.000 -0.169 0.000 1.333 153 Q CA 1.109 56.535 55.803 -0.630 0.000 0.883 153 Q CB -2.476 26.060 28.738 -0.337 0.000 1.170 153 Q HN 0.595 nan 8.270 nan 0.000 0.443 154 C N -4.623 114.739 119.300 0.103 0.000 3.295 154 C HA 0.687 5.147 4.460 -0.000 0.000 0.341 154 C C 0.426 175.571 174.990 0.258 0.000 1.418 154 C CA -0.707 58.445 59.018 0.222 0.000 1.240 154 C CB 1.608 29.412 27.740 0.106 0.000 1.562 154 C HN 0.331 nan 8.230 nan 0.000 0.457 155 S N 0.694 116.451 115.700 0.094 0.000 2.546 155 S HA 0.404 4.874 4.470 -0.000 0.000 0.290 155 S C -0.276 174.331 174.600 0.012 0.000 1.290 155 S CA 0.149 58.346 58.200 -0.005 0.000 1.069 155 S CB -0.353 62.819 63.200 -0.046 0.000 0.846 155 S HN 0.573 nan 8.310 nan 0.000 0.495 156 I N 3.254 123.815 120.570 -0.015 0.000 2.448 156 I HA 0.266 4.436 4.170 -0.000 0.000 0.281 156 I C -0.297 175.809 176.117 -0.018 0.000 1.027 156 I CA -0.751 60.541 61.300 -0.014 0.000 1.111 156 I CB 1.572 39.558 38.000 -0.023 0.000 1.236 156 I HN 0.401 nan 8.210 nan 0.000 0.452 157 V N 5.970 125.878 119.914 -0.010 0.000 2.383 157 V HA 0.736 4.856 4.120 -0.000 0.000 0.275 157 V C 0.553 176.591 176.094 -0.094 0.000 1.036 157 V CA -0.240 62.006 62.300 -0.090 0.000 0.889 157 V CB 1.199 33.018 31.823 -0.007 0.000 0.985 157 V HN 0.762 nan 8.190 nan 0.000 0.459 158 A N 7.720 130.442 122.820 -0.163 0.000 2.462 158 A HA 0.658 4.978 4.320 -0.000 0.000 0.243 158 A C 0.095 177.675 177.584 -0.006 0.000 1.076 158 A CA 0.144 52.174 52.037 -0.012 0.000 0.773 158 A CB -0.100 18.854 19.000 -0.077 0.000 1.010 158 A HN 1.639 nan 8.150 nan 0.000 0.493 159 I N -1.340 119.272 120.570 0.069 0.000 3.145 159 I HA 0.910 5.080 4.170 -0.000 0.000 0.313 159 I C -0.592 175.490 176.117 -0.060 0.000 1.122 159 I CA -0.894 60.395 61.300 -0.018 0.000 0.987 159 I CB 2.345 40.270 38.000 -0.125 0.000 1.236 159 I HN 0.761 nan 8.210 nan 0.000 0.453 160 E N 2.185 122.288 120.200 -0.162 0.000 2.347 160 E HA 0.206 4.556 4.350 -0.000 0.000 0.285 160 E C -1.664 174.770 176.600 -0.278 0.000 0.925 160 E CA -0.636 55.588 56.400 -0.293 0.000 0.779 160 E CB 2.238 31.808 29.700 -0.216 0.000 1.233 160 E HN 0.767 nan 8.360 nan 0.000 0.414 161 E N 3.565 123.606 120.200 -0.265 0.000 2.299 161 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 161 E C 0.079 176.545 176.600 -0.224 0.000 1.043 161 E CA -0.320 55.947 56.400 -0.220 0.000 0.895 161 E CB 0.929 30.529 29.700 -0.168 0.000 1.011 161 E HN 0.415 nan 8.360 nan 0.000 0.432 162 V N 1.208 120.975 119.914 -0.245 0.000 3.302 162 V HA 0.794 4.914 4.120 -0.000 0.000 0.316 162 V C 0.062 176.080 176.094 -0.127 0.000 1.111 162 V CA -0.753 61.410 62.300 -0.228 0.000 1.029 162 V CB 1.265 32.860 31.823 -0.380 0.000 1.170 162 V HN 0.715 nan 8.190 nan 0.000 0.452 163 A N 1.188 123.964 122.820 -0.073 0.000 2.354 163 A HA 0.471 4.791 4.320 -0.000 0.000 0.269 163 A C 1.158 178.729 177.584 -0.023 0.000 1.109 163 A CA -0.312 51.701 52.037 -0.040 0.000 0.800 163 A CB 0.364 19.355 19.000 -0.017 0.000 1.045 163 A HN 1.347 nan 8.150 nan 0.000 0.489 164 L N 0.835 122.044 121.223 -0.024 0.000 2.274 164 L HA -0.239 4.101 4.340 -0.000 0.000 0.220 164 L C 1.897 178.768 176.870 0.001 0.000 1.088 164 L CA 3.062 57.893 54.840 -0.015 0.000 0.801 164 L CB -0.452 41.598 42.059 -0.014 0.000 0.891 164 L HN 0.974 nan 8.230 nan 0.000 0.444 165 E N -1.742 118.465 120.200 0.013 0.000 2.465 165 E HA -0.046 4.304 4.350 -0.000 0.000 0.209 165 E C 1.347 177.979 176.600 0.053 0.000 0.951 165 E CA -0.087 56.328 56.400 0.026 0.000 0.997 165 E CB -0.390 29.321 29.700 0.020 0.000 1.025 165 E HN 0.399 nan 8.360 nan 0.000 0.500 166 E N 1.349 121.593 120.200 0.073 0.000 2.516 166 E HA 0.014 4.364 4.350 -0.000 0.000 0.199 166 E C 1.743 178.487 176.600 0.240 0.000 1.069 166 E CA 0.026 56.518 56.400 0.152 0.000 0.876 166 E CB 0.066 29.879 29.700 0.188 0.000 0.843 166 E HN 0.092 nan 8.360 nan 0.000 0.530 167 V N 1.519 121.519 119.914 0.143 0.000 2.295 167 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 167 V C 2.057 178.257 176.094 0.176 0.000 1.049 167 V CA 2.131 64.524 62.300 0.155 0.000 1.024 167 V CB -0.481 31.377 31.823 0.059 0.000 0.648 167 V HN 0.353 nan 8.190 nan 0.000 0.447 168 S N -0.548 115.213 115.700 0.101 0.000 2.626 168 S HA -0.122 4.348 4.470 -0.000 0.000 0.245 168 S C 1.243 175.865 174.600 0.036 0.000 0.973 168 S CA 0.931 59.167 58.200 0.061 0.000 0.959 168 S CB -0.464 62.756 63.200 0.034 0.000 0.762 168 S HN 0.718 nan 8.310 nan 0.000 0.539 169 K N -0.375 120.054 120.400 0.048 0.000 2.402 169 K HA 0.296 4.616 4.320 -0.000 0.000 0.204 169 K C -0.903 175.466 176.600 -0.384 0.000 1.056 169 K CA -0.035 56.145 56.287 -0.179 0.000 1.069 169 K CB 0.510 32.834 32.500 -0.294 0.000 0.888 169 K HN 0.421 nan 8.250 nan 0.000 0.546 170 Y N -0.405 119.905 120.300 0.017 0.000 2.705 170 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 170 Y C 0.505 176.415 175.900 0.017 0.000 1.157 170 Y CA -1.548 56.564 58.100 0.019 0.000 1.091 170 Y CB 0.921 39.388 38.460 0.011 0.000 1.301 170 Y HN -0.120 nan 8.280 nan 0.000 0.488 171 G N 0.741 109.672 108.800 0.219 0.000 2.347 171 G HA2 0.528 4.488 3.960 -0.000 0.000 0.314 171 G HA3 0.528 4.488 3.960 -0.000 0.000 0.314 171 G C -1.350 173.604 174.900 0.090 0.000 1.126 171 G CA -0.369 44.804 45.100 0.123 0.000 0.929 171 G HN 0.360 nan 8.290 nan 0.000 0.441 172 V N 3.281 123.227 119.914 0.053 0.000 2.617 172 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 172 V C -0.084 176.000 176.094 -0.017 0.000 1.048 172 V CA -0.615 61.687 62.300 0.003 0.000 0.964 172 V CB 1.679 33.501 31.823 -0.001 0.000 1.004 172 V HN 0.594 nan 8.190 nan 0.000 0.466 173 I N 3.639 124.173 120.570 -0.060 0.000 2.498 173 I HA 0.493 4.663 4.170 -0.000 0.000 0.301 173 I C 0.202 176.275 176.117 -0.072 0.000 0.984 173 I CA -0.166 61.092 61.300 -0.069 0.000 1.204 173 I CB 1.531 39.460 38.000 -0.117 0.000 1.362 173 I HN 0.546 nan 8.210 nan 0.000 0.471 174 R N 4.225 124.703 120.500 -0.036 0.000 2.320 174 R HA 0.716 5.056 4.340 -0.000 0.000 0.319 174 R C -0.482 175.823 176.300 0.008 0.000 0.969 174 R CA -0.315 55.776 56.100 -0.015 0.000 0.857 174 R CB 0.721 31.025 30.300 0.006 0.000 1.160 174 R HN 0.835 nan 8.270 nan 0.000 0.491 175 G N 1.635 110.452 108.800 0.027 0.000 3.140 175 G HA2 0.333 4.293 3.960 -0.000 0.000 0.271 175 G HA3 0.333 4.293 3.960 -0.000 0.000 0.271 175 G C -1.429 173.610 174.900 0.232 0.000 1.370 175 G CA -0.513 44.664 45.100 0.129 0.000 1.014 175 G HN 0.523 nan 8.290 nan 0.000 0.541 176 E N -0.513 119.862 120.200 0.291 0.000 2.265 176 E HA 0.228 4.578 4.350 -0.000 0.000 0.262 176 E C -1.512 175.214 176.600 0.209 0.000 0.889 176 E CA -0.879 55.664 56.400 0.238 0.000 0.789 176 E CB 1.679 31.459 29.700 0.134 0.000 1.221 176 E HN 0.454 nan 8.360 nan 0.000 0.414 177 W N 5.564 126.831 121.300 -0.055 0.000 2.257 177 W HA 0.026 4.686 4.660 -0.000 0.000 0.337 177 W C -0.251 176.139 176.519 -0.216 0.000 1.321 177 W CA 0.313 57.415 57.345 -0.406 0.000 1.267 177 W CB 0.599 29.851 29.460 -0.348 0.000 1.187 177 W HN 0.704 nan 8.180 nan 0.000 0.565 178 L N 3.224 123.943 121.223 -0.839 0.000 2.526 178 L HA 0.269 4.609 4.340 -0.000 0.000 0.210 178 L C 0.317 176.570 176.870 -1.028 0.000 1.048 178 L CA 1.160 55.649 54.840 -0.586 0.000 0.852 178 L CB -0.417 41.438 42.059 -0.340 0.000 1.128 178 L HN 0.589 nan 8.230 nan 0.000 0.482 179 E N -1.391 117.769 120.200 -1.733 0.000 2.422 179 E HA 0.120 4.469 4.350 -0.000 0.000 0.280 179 E C -0.959 174.950 176.600 -1.152 0.000 1.091 179 E CA -0.799 54.712 56.400 -1.483 0.000 0.849 179 E CB 0.758 30.163 29.700 -0.492 0.000 1.353 179 E HN -0.095 nan 8.360 nan 0.000 0.449 180 E N 0.557 120.626 120.200 -0.218 0.000 3.288 180 E HA 0.018 4.368 4.350 -0.000 0.000 0.237 180 E C 0.931 177.538 176.600 0.010 0.000 0.958 180 E CA 2.184 58.672 56.400 0.148 0.000 0.947 180 E CB -0.934 28.856 29.700 0.149 0.000 0.896 180 E HN 0.970 nan 8.360 nan 0.000 0.566 181 G N 2.758 111.601 108.800 0.071 0.000 2.168 181 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 181 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 181 G C -0.064 174.846 174.900 0.018 0.000 0.997 181 G CA 0.248 45.375 45.100 0.045 0.000 0.708 181 G HN 0.619 nan 8.290 nan 0.000 0.520 182 V N 0.155 119.894 119.914 -0.292 0.000 2.531 182 V HA 0.710 4.830 4.120 -0.000 0.000 0.301 182 V C -0.587 175.218 176.094 -0.482 0.000 1.034 182 V CA -1.083 61.059 62.300 -0.264 0.000 0.865 182 V CB 1.502 33.111 31.823 -0.356 0.000 0.995 182 V HN 0.247 nan 8.190 nan 0.000 0.424 183 Y N 1.489 121.658 120.300 -0.219 0.000 2.536 183 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 183 Y C 0.243 176.062 175.900 -0.135 0.000 1.000 183 Y CA -1.060 56.950 58.100 -0.150 0.000 1.051 183 Y CB 1.720 40.152 38.460 -0.047 0.000 1.259 183 Y HN 0.660 nan 8.280 nan 0.000 0.468 184 E N 2.701 122.945 120.200 0.073 0.000 2.227 184 E HA 0.372 4.721 4.350 -0.000 0.000 0.282 184 E C -1.048 175.595 176.600 0.072 0.000 1.015 184 E CA -0.407 56.015 56.400 0.036 0.000 0.823 184 E CB 0.658 30.379 29.700 0.035 0.000 1.081 184 E HN 0.606 nan 8.360 nan 0.000 0.396 185 I N 6.170 126.765 120.570 0.041 0.000 2.347 185 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 185 I C 1.224 177.361 176.117 0.034 0.000 1.090 185 I CA -0.106 61.215 61.300 0.034 0.000 1.314 185 I CB 0.614 38.625 38.000 0.018 0.000 1.423 185 I HN 0.507 nan 8.210 nan 0.000 0.503 186 K N 3.374 123.798 120.400 0.039 0.000 2.314 186 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 186 K C 0.110 176.725 176.600 0.025 0.000 1.045 186 K CA 0.521 56.829 56.287 0.035 0.000 0.988 186 K CB 0.176 32.701 32.500 0.042 0.000 0.783 186 K HN 0.582 nan 8.250 nan 0.000 0.484 187 D N -1.057 119.355 120.400 0.020 0.000 2.764 187 D HA 0.334 4.974 4.640 -0.000 0.000 0.293 187 D C -1.632 174.675 176.300 0.012 0.000 1.287 187 D CA -0.446 53.563 54.000 0.016 0.000 0.768 187 D CB 1.231 42.040 40.800 0.016 0.000 1.288 187 D HN -0.182 nan 8.370 nan 0.000 0.426 188 M N 1.755 121.365 119.600 0.016 0.000 2.182 188 M HA 0.289 4.768 4.480 -0.000 0.000 0.266 188 M C -1.313 175.001 176.300 0.023 0.000 0.989 188 M CA -0.887 54.424 55.300 0.018 0.000 1.003 188 M CB 2.223 34.840 32.600 0.029 0.000 1.812 188 M HN 0.196 nan 8.290 nan 0.000 0.472 189 V N 3.098 123.025 119.914 0.022 0.000 2.435 189 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 189 V C -0.649 175.467 176.094 0.037 0.000 1.030 189 V CA -0.178 62.138 62.300 0.026 0.000 0.881 189 V CB 1.932 33.767 31.823 0.020 0.000 0.983 189 V HN 0.868 nan 8.190 nan 0.000 0.445 190 E N 5.633 125.856 120.200 0.039 0.000 2.229 190 E HA 0.335 4.685 4.350 -0.000 0.000 0.283 190 E C -0.076 176.550 176.600 0.043 0.000 1.030 190 E CA -0.106 56.322 56.400 0.047 0.000 0.836 190 E CB 0.557 30.282 29.700 0.042 0.000 1.068 190 E HN 0.633 nan 8.360 nan 0.000 0.401 191 K N 4.070 124.503 120.400 0.056 0.000 4.789 191 K HA -0.167 4.153 4.320 -0.000 0.000 0.290 191 K C -2.238 174.385 176.600 0.038 0.000 0.798 191 K CA 0.509 56.825 56.287 0.049 0.000 0.860 191 K CB -1.220 31.293 32.500 0.022 0.000 1.852 191 K HN 0.535 nan 8.250 nan 0.000 0.413 192 P HA 0.164 nan 4.420 nan 0.000 0.281 192 P C -0.233 177.084 177.300 0.029 0.000 1.281 192 P CA -0.626 62.492 63.100 0.030 0.000 0.811 192 P CB 0.758 32.474 31.700 0.027 0.000 1.154 193 N N -0.179 118.533 118.700 0.020 0.000 2.285 193 N HA 0.015 4.755 4.740 -0.000 0.000 0.262 193 N C 1.173 176.694 175.510 0.018 0.000 1.299 193 N CA -0.153 52.907 53.050 0.018 0.000 0.930 193 N CB -0.016 38.478 38.487 0.012 0.000 1.157 193 N HN 0.541 nan 8.380 nan 0.000 0.532 194 Q N 0.073 119.882 119.800 0.015 0.000 2.163 194 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 194 Q C 0.717 176.721 176.000 0.007 0.000 0.954 194 Q CA 0.735 56.545 55.803 0.012 0.000 0.851 194 Q CB 0.153 28.897 28.738 0.010 0.000 0.928 194 Q HN 0.558 nan 8.270 nan 0.000 0.459 195 E N -0.255 119.949 120.200 0.006 0.000 2.494 195 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 195 E C 0.008 176.611 176.600 0.005 0.000 1.074 195 E CA 0.478 56.881 56.400 0.004 0.000 0.867 195 E CB 0.407 30.110 29.700 0.004 0.000 0.924 195 E HN 0.394 nan 8.360 nan 0.000 0.502 196 D N 0.423 120.828 120.400 0.007 0.000 2.415 196 D HA 0.136 4.776 4.640 -0.000 0.000 0.269 196 D C 0.145 176.449 176.300 0.007 0.000 1.099 196 D CA 0.137 54.142 54.000 0.008 0.000 0.865 196 D CB 0.629 41.435 40.800 0.010 0.000 1.359 196 D HN 0.184 nan 8.370 nan 0.000 0.506 197 A N 3.402 126.226 122.820 0.007 0.000 2.515 197 A HA 0.174 4.494 4.320 -0.000 0.000 0.263 197 A C -1.091 176.491 177.584 -0.005 0.000 1.096 197 A CA -0.555 51.485 52.037 0.004 0.000 0.769 197 A CB 0.288 19.291 19.000 0.005 0.000 1.040 197 A HN -0.001 nan 8.150 nan 0.000 0.505 198 P HA -0.047 nan 4.420 nan 0.000 0.230 198 P C 0.314 177.601 177.300 -0.022 0.000 1.158 198 P CA 1.491 64.585 63.100 -0.009 0.000 0.769 198 P CB 0.034 31.731 31.700 -0.005 0.000 0.807 199 S N -1.811 113.867 115.700 -0.036 0.000 2.694 199 S HA 0.327 4.797 4.470 -0.000 0.000 0.273 199 S C -0.375 174.183 174.600 -0.070 0.000 1.180 199 S CA -0.841 57.324 58.200 -0.060 0.000 0.864 199 S CB 0.308 63.449 63.200 -0.098 0.000 1.198 199 S HN -0.179 nan 8.310 nan 0.000 0.499 200 N N 0.099 118.741 118.700 -0.097 0.000 2.291 200 N HA 0.287 5.027 4.740 -0.000 0.000 0.244 200 N C -1.190 174.217 175.510 -0.172 0.000 1.216 200 N CA -0.132 52.850 53.050 -0.114 0.000 0.879 200 N CB 0.362 38.790 38.487 -0.098 0.000 1.167 200 N HN 0.395 nan 8.380 nan 0.000 0.515 201 L N 1.778 122.889 121.223 -0.186 0.000 2.334 201 L HA 0.400 4.740 4.340 -0.000 0.000 0.286 201 L C 0.564 177.312 176.870 -0.203 0.000 1.108 201 L CA -0.910 53.790 54.840 -0.232 0.000 0.875 201 L CB -0.407 41.461 42.059 -0.317 0.000 1.246 201 L HN 0.017 nan 8.230 nan 0.000 0.439 202 A N 3.838 126.506 122.820 -0.254 0.000 2.302 202 A HA 0.635 4.954 4.320 -0.000 0.000 0.285 202 A C -0.093 177.419 177.584 -0.119 0.000 1.105 202 A CA -0.490 51.407 52.037 -0.233 0.000 0.816 202 A CB 0.698 19.298 19.000 -0.667 0.000 1.067 202 A HN 0.326 nan 8.150 nan 0.000 0.489 203 V N 2.950 122.863 119.914 -0.001 0.000 2.498 203 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 203 V C 0.164 176.284 176.094 0.043 0.000 1.048 203 V CA -0.043 62.256 62.300 -0.002 0.000 0.967 203 V CB 0.692 32.527 31.823 0.020 0.000 0.988 203 V HN 0.729 nan 8.190 nan 0.000 0.473 204 I N 2.789 123.338 120.570 -0.035 0.000 3.204 204 I HA 0.537 4.707 4.170 -0.000 0.000 0.313 204 I C 1.356 177.377 176.117 -0.160 0.000 1.082 204 I CA -0.103 61.185 61.300 -0.019 0.000 1.033 204 I CB 1.273 39.277 38.000 0.007 0.000 1.304 204 I HN 0.641 nan 8.210 nan 0.000 0.536 205 G N 2.856 111.607 108.800 -0.081 0.000 3.581 205 G HA2 0.217 4.177 3.960 -0.000 0.000 0.255 205 G HA3 0.217 4.177 3.960 -0.000 0.000 0.255 205 G C 0.028 174.854 174.900 -0.123 0.000 1.121 205 G CA -0.124 44.960 45.100 -0.027 0.000 1.739 205 G HN 0.191 nan 8.290 nan 0.000 0.646 206 R N 0.516 120.777 120.500 -0.398 0.000 2.575 206 R HA 0.317 4.657 4.340 -0.000 0.000 0.292 206 R C -1.440 174.613 176.300 -0.411 0.000 1.246 206 R CA -0.630 55.291 56.100 -0.297 0.000 0.973 206 R CB 1.023 31.148 30.300 -0.293 0.000 1.187 206 R HN 0.383 nan 8.270 nan 0.000 0.478 207 Y N 1.563 121.784 120.300 -0.133 0.000 2.659 207 Y HA 0.668 5.218 4.550 -0.000 0.000 0.333 207 Y C 0.606 176.352 175.900 -0.256 0.000 1.064 207 Y CA -1.159 56.839 58.100 -0.171 0.000 1.141 207 Y CB 2.390 40.738 38.460 -0.188 0.000 1.316 207 Y HN 0.214 nan 8.280 nan 0.000 0.509 208 I N 2.820 123.312 120.570 -0.131 0.000 2.590 208 I HA 0.271 4.441 4.170 -0.000 0.000 0.283 208 I C -1.591 174.275 176.117 -0.417 0.000 1.154 208 I CA -0.246 60.843 61.300 -0.352 0.000 1.067 208 I CB 1.381 39.182 38.000 -0.332 0.000 1.243 208 I HN 0.347 nan 8.210 nan 0.000 0.451 209 L N 4.975 125.750 121.223 -0.746 0.000 2.342 209 L HA 0.600 4.939 4.340 -0.000 0.000 0.271 209 L C 0.377 176.882 176.870 -0.609 0.000 1.008 209 L CA -0.768 53.656 54.840 -0.693 0.000 0.818 209 L CB 2.301 43.839 42.059 -0.868 0.000 1.296 209 L HN 0.530 nan 8.230 nan 0.000 0.427 210 T N -1.886 112.496 114.554 -0.287 0.000 2.882 210 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 210 T C -2.001 172.651 174.700 -0.079 0.000 0.992 210 T CA -1.907 60.129 62.100 -0.107 0.000 1.076 210 T CB 1.469 70.337 68.868 0.000 0.000 0.961 210 T HN 0.326 nan 8.240 nan 0.000 0.490 211 P HA -0.266 nan 4.420 nan 0.000 0.219 211 P C 1.363 178.719 177.300 0.093 0.000 1.153 211 P CA 1.567 64.766 63.100 0.166 0.000 0.865 211 P CB -0.055 31.784 31.700 0.231 0.000 0.788 212 D N -0.909 119.519 120.400 0.046 0.000 2.311 212 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 212 D C 1.805 178.102 176.300 -0.006 0.000 0.972 212 D CA 0.729 54.754 54.000 0.042 0.000 0.887 212 D CB -0.874 39.943 40.800 0.028 0.000 0.915 212 D HN 0.163 nan 8.370 nan 0.000 0.497 213 I N 0.329 120.827 120.570 -0.120 0.000 2.361 213 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 213 I C 1.938 177.984 176.117 -0.117 0.000 1.133 213 I CA 0.822 62.021 61.300 -0.169 0.000 1.413 213 I CB -0.488 37.337 38.000 -0.292 0.000 1.073 213 I HN -0.125 nan 8.210 nan 0.000 0.424 214 F N 0.575 120.564 119.950 0.064 0.000 2.102 214 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 214 F C 2.557 178.362 175.800 0.009 0.000 1.105 214 F CA 1.392 59.407 58.000 0.024 0.000 1.239 214 F CB -0.610 38.393 39.000 0.005 0.000 0.991 214 F HN 0.128 nan 8.300 nan 0.000 0.474 215 E N 1.331 121.655 120.200 0.206 0.000 2.085 215 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 215 E C 1.834 178.479 176.600 0.076 0.000 0.994 215 E CA 1.696 58.165 56.400 0.115 0.000 0.801 215 E CB -0.607 29.146 29.700 0.090 0.000 0.743 215 E HN 0.497 nan 8.360 nan 0.000 0.453 216 I N -0.074 120.529 120.570 0.056 0.000 2.315 216 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 216 I C 1.933 178.072 176.117 0.037 0.000 1.117 216 I CA 0.273 61.593 61.300 0.033 0.000 1.404 216 I CB -0.259 37.747 38.000 0.010 0.000 1.071 216 I HN 0.201 nan 8.210 nan 0.000 0.419 217 L N 0.895 122.147 121.223 0.047 0.000 1.989 217 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 217 L C 2.933 179.837 176.870 0.056 0.000 1.071 217 L CA 2.491 57.361 54.840 0.050 0.000 0.749 217 L CB -1.595 40.508 42.059 0.073 0.000 0.890 217 L HN 0.371 nan 8.230 nan 0.000 0.431 218 S N -1.200 114.538 115.700 0.065 0.000 2.419 218 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 218 S C 1.614 176.240 174.600 0.044 0.000 1.019 218 S CA 1.202 59.432 58.200 0.050 0.000 0.982 218 S CB -0.437 62.790 63.200 0.046 0.000 0.789 218 S HN 0.557 nan 8.310 nan 0.000 0.490 219 E N 0.903 121.129 120.200 0.042 0.000 2.385 219 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 219 E C -0.152 176.468 176.600 0.033 0.000 1.013 219 E CA 0.252 56.673 56.400 0.034 0.000 0.866 219 E CB 0.052 29.771 29.700 0.032 0.000 0.832 219 E HN 0.408 nan 8.360 nan 0.000 0.500 220 T N 2.517 117.092 114.554 0.035 0.000 2.799 220 T HA 0.094 4.444 4.350 -0.000 0.000 0.296 220 T C 0.191 174.913 174.700 0.036 0.000 0.947 220 T CA -0.097 62.023 62.100 0.033 0.000 1.141 220 T CB 0.646 69.534 68.868 0.033 0.000 0.891 220 T HN -0.139 nan 8.240 nan 0.000 0.533 221 K N 4.153 124.571 120.400 0.030 0.000 2.187 221 K HA 0.242 4.561 4.320 -0.000 0.000 0.247 221 K C -1.526 175.093 176.600 0.031 0.000 1.019 221 K CA -1.473 54.832 56.287 0.029 0.000 0.893 221 K CB -0.241 32.273 32.500 0.023 0.000 1.025 221 K HN 0.245 nan 8.250 nan 0.000 0.500 222 P HA 0.006 nan 4.420 nan 0.000 0.210 222 P C 0.006 177.320 177.300 0.022 0.000 1.141 222 P CA 0.918 64.034 63.100 0.026 0.000 0.757 222 P CB -0.079 31.632 31.700 0.019 0.000 0.567 223 G N -1.870 106.939 108.800 0.015 0.000 2.408 223 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.204 223 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.204 223 G C -0.677 174.229 174.900 0.010 0.000 1.186 223 G CA -0.218 44.890 45.100 0.014 0.000 1.139 223 G HN 0.465 nan 8.290 nan 0.000 0.563 224 K N 2.145 122.551 120.400 0.011 0.000 2.196 224 K HA 0.008 4.328 4.320 -0.000 0.000 0.254 224 K C 1.066 177.667 176.600 0.002 0.000 1.303 224 K CA 1.273 57.564 56.287 0.007 0.000 1.306 224 K CB -1.287 31.220 32.500 0.011 0.000 0.803 224 K HN 1.665 nan 8.250 nan 0.000 0.469 225 N N 2.700 121.399 118.700 -0.003 0.000 2.671 225 N HA -0.327 4.413 4.740 -0.000 0.000 0.261 225 N C 0.016 175.518 175.510 -0.013 0.000 1.053 225 N CA 1.187 54.230 53.050 -0.010 0.000 0.732 225 N CB -1.714 36.764 38.487 -0.016 0.000 0.887 225 N HN 0.993 nan 8.380 nan 0.000 0.546 226 N N -1.723 116.972 118.700 -0.008 0.000 2.804 226 N HA -0.335 4.405 4.740 -0.000 0.000 0.220 226 N C -0.961 174.547 175.510 -0.003 0.000 0.878 226 N CA 2.319 55.364 53.050 -0.009 0.000 1.387 226 N CB -1.078 37.395 38.487 -0.023 0.000 0.940 226 N HN 0.843 nan 8.380 nan 0.000 0.592 227 E N 0.566 120.765 120.200 -0.001 0.000 2.383 227 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 227 E C 0.067 176.689 176.600 0.036 0.000 1.050 227 E CA 0.076 56.485 56.400 0.015 0.000 0.896 227 E CB 0.838 30.547 29.700 0.016 0.000 0.982 227 E HN 0.304 nan 8.360 nan 0.000 0.424 228 I N 2.817 123.425 120.570 0.063 0.000 2.365 228 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 228 I C 0.030 176.182 176.117 0.058 0.000 1.004 228 I CA -0.524 60.816 61.300 0.066 0.000 1.311 228 I CB 0.812 38.868 38.000 0.093 0.000 1.401 228 I HN 0.219 nan 8.210 nan 0.000 0.491 229 Q N 5.108 124.933 119.800 0.041 0.000 2.337 229 Q HA 0.277 4.617 4.340 -0.000 0.000 0.270 229 Q C 0.544 176.556 176.000 0.020 0.000 1.043 229 Q CA -0.753 55.070 55.803 0.034 0.000 0.794 229 Q CB 2.367 31.127 28.738 0.036 0.000 1.281 229 Q HN 0.606 nan 8.270 nan 0.000 0.446 230 I N -0.403 120.167 120.570 -0.000 0.000 2.479 230 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 230 I C 1.695 177.818 176.117 0.010 0.000 1.165 230 I CA 1.391 62.672 61.300 -0.032 0.000 1.422 230 I CB -1.323 36.606 38.000 -0.119 0.000 1.087 230 I HN 0.444 nan 8.210 nan 0.000 0.441 231 T N 1.067 115.642 114.554 0.036 0.000 2.652 231 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 231 T C 1.575 176.295 174.700 0.032 0.000 1.039 231 T CA 2.079 64.207 62.100 0.048 0.000 1.153 231 T CB -0.336 68.563 68.868 0.051 0.000 0.863 231 T HN 0.488 nan 8.240 nan 0.000 0.428 232 D N 1.178 121.594 120.400 0.026 0.000 2.117 232 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 232 D C 2.384 178.694 176.300 0.015 0.000 0.982 232 D CA 1.148 55.161 54.000 0.021 0.000 0.828 232 D CB -0.440 40.373 40.800 0.022 0.000 0.967 232 D HN 0.401 nan 8.370 nan 0.000 0.464 233 A N 1.193 124.019 122.820 0.009 0.000 1.908 233 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 233 A C 2.420 180.000 177.584 -0.007 0.000 1.181 233 A CA 0.954 52.990 52.037 -0.002 0.000 0.627 233 A CB -0.776 18.214 19.000 -0.017 0.000 0.818 233 A HN 0.172 nan 8.150 nan 0.000 0.445 234 L N -1.355 119.867 121.223 -0.001 0.000 2.056 234 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 234 L C 2.833 179.712 176.870 0.014 0.000 1.078 234 L CA 1.478 56.322 54.840 0.008 0.000 0.749 234 L CB -0.507 41.575 42.059 0.039 0.000 0.901 234 L HN 0.454 nan 8.230 nan 0.000 0.433 235 R N -0.248 120.263 120.500 0.019 0.000 2.105 235 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 235 R C 2.133 178.442 176.300 0.015 0.000 1.135 235 R CA 2.020 58.131 56.100 0.019 0.000 0.967 235 R CB -0.249 30.063 30.300 0.020 0.000 0.861 235 R HN 0.291 nan 8.270 nan 0.000 0.442 236 T N 0.736 115.297 114.554 0.013 0.000 2.614 236 T HA -0.221 4.129 4.350 -0.000 0.000 0.263 236 T C 1.721 176.426 174.700 0.010 0.000 1.055 236 T CA 1.612 63.719 62.100 0.012 0.000 1.162 236 T CB -0.302 68.573 68.868 0.011 0.000 0.863 236 T HN 0.400 nan 8.240 nan 0.000 0.414 237 Q N 0.607 120.409 119.800 0.004 0.000 2.152 237 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 237 Q C 2.333 178.338 176.000 0.008 0.000 0.985 237 Q CA 1.660 57.464 55.803 0.001 0.000 0.863 237 Q CB -0.312 28.418 28.738 -0.013 0.000 0.904 237 Q HN 0.546 nan 8.270 nan 0.000 0.422 238 A N 0.830 123.657 122.820 0.011 0.000 1.930 238 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 238 A C 1.900 179.495 177.584 0.018 0.000 1.175 238 A CA 1.584 53.630 52.037 0.016 0.000 0.627 238 A CB -0.275 18.735 19.000 0.018 0.000 0.815 238 A HN 0.348 nan 8.150 nan 0.000 0.443 239 K N -0.742 119.668 120.400 0.017 0.000 2.167 239 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 239 K C 2.192 178.802 176.600 0.017 0.000 1.052 239 K CA 0.876 57.173 56.287 0.017 0.000 0.956 239 K CB -0.102 32.408 32.500 0.016 0.000 0.735 239 K HN 0.365 nan 8.250 nan 0.000 0.451 240 R N 0.986 121.495 120.500 0.015 0.000 2.115 240 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 240 R C 0.859 177.169 176.300 0.016 0.000 1.111 240 R CA 1.042 57.151 56.100 0.015 0.000 0.976 240 R CB 0.094 30.402 30.300 0.014 0.000 0.870 240 R HN 0.094 nan 8.270 nan 0.000 0.445 241 K N -0.323 120.087 120.400 0.017 0.000 2.680 241 K HA 0.135 4.455 4.320 -0.000 0.000 0.295 241 K C -1.436 175.178 176.600 0.023 0.000 1.052 241 K CA -0.791 55.508 56.287 0.020 0.000 0.863 241 K CB 0.775 33.286 32.500 0.019 0.000 1.549 241 K HN -0.149 nan 8.250 nan 0.000 0.391 242 R N 1.793 122.310 120.500 0.029 0.000 2.421 242 R HA 0.215 4.555 4.340 -0.000 0.000 0.305 242 R C -0.089 176.233 176.300 0.037 0.000 1.039 242 R CA -0.007 56.115 56.100 0.036 0.000 1.003 242 R CB -0.554 29.777 30.300 0.052 0.000 0.959 242 R HN 0.587 nan 8.270 nan 0.000 0.427 243 I N 1.904 122.489 120.570 0.024 0.000 2.545 243 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 243 I C -1.016 175.096 176.117 -0.010 0.000 1.040 243 I CA -1.268 60.041 61.300 0.015 0.000 1.068 243 I CB 1.699 39.706 38.000 0.013 0.000 1.251 243 I HN 0.334 nan 8.210 nan 0.000 0.424 244 I N 4.424 124.966 120.570 -0.046 0.000 2.664 244 I HA 0.738 4.908 4.170 -0.000 0.000 0.308 244 I C 0.336 176.429 176.117 -0.040 0.000 0.984 244 I CA -0.207 61.029 61.300 -0.108 0.000 1.213 244 I CB 1.873 39.676 38.000 -0.328 0.000 1.379 244 I HN 0.839 nan 8.210 nan 0.000 0.501 245 A N 4.305 127.123 122.820 -0.002 0.000 2.355 245 A HA 0.628 4.948 4.320 -0.000 0.000 0.317 245 A C -1.725 175.939 177.584 0.134 0.000 1.094 245 A CA -0.389 51.673 52.037 0.042 0.000 0.764 245 A CB 0.663 19.667 19.000 0.008 0.000 1.230 245 A HN 0.522 nan 8.150 nan 0.000 0.448 246 Y N 1.388 121.676 120.300 -0.019 0.000 2.331 246 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 246 Y C 0.091 176.034 175.900 0.072 0.000 0.960 246 Y CA -0.543 57.564 58.100 0.013 0.000 1.130 246 Y CB 1.726 40.180 38.460 -0.009 0.000 1.164 246 Y HN 0.698 nan 8.280 nan 0.000 0.458 247 Q N 7.883 127.407 119.800 -0.459 0.000 2.553 247 Q HA 0.223 4.563 4.340 -0.000 0.000 0.221 247 Q C -0.869 174.547 176.000 -0.974 0.000 1.219 247 Q CA -0.698 54.791 55.803 -0.523 0.000 0.955 247 Q CB -0.129 28.466 28.738 -0.238 0.000 1.399 247 Q HN 0.618 nan 8.270 nan 0.000 0.551 248 F N 0.789 120.190 119.950 -0.916 0.000 2.553 248 F HA 0.292 4.819 4.527 -0.000 0.000 0.356 248 F C -0.229 175.361 175.800 -0.349 0.000 1.142 248 F CA -0.959 56.619 58.000 -0.703 0.000 1.322 248 F CB 0.463 39.316 39.000 -0.245 0.000 1.126 248 F HN 0.049 nan 8.300 nan 0.000 0.599 249 K N 2.718 123.032 120.400 -0.143 0.000 2.297 249 K HA 0.683 5.003 4.320 -0.000 0.000 0.286 249 K C 0.250 176.847 176.600 -0.005 0.000 1.053 249 K CA 0.295 56.457 56.287 -0.208 0.000 0.940 249 K CB 0.914 33.090 32.500 -0.540 0.000 1.019 249 K HN 1.147 nan 8.250 nan 0.000 0.475 250 G N 1.259 110.109 108.800 0.085 0.000 2.340 250 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.527 250 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.527 250 G C -1.649 173.433 174.900 0.305 0.000 1.381 250 G CA -1.072 44.164 45.100 0.227 0.000 1.001 250 G HN 0.515 nan 8.290 nan 0.000 0.626 251 K N -0.116 120.452 120.400 0.280 0.000 2.164 251 K HA 0.746 5.066 4.320 -0.000 0.000 0.258 251 K C -0.072 176.611 176.600 0.139 0.000 0.951 251 K CA -1.005 55.361 56.287 0.131 0.000 0.844 251 K CB 1.310 33.794 32.500 -0.027 0.000 1.099 251 K HN 0.711 nan 8.250 nan 0.000 0.435 252 R N 4.038 124.574 120.500 0.059 0.000 2.513 252 R HA 0.221 4.561 4.340 -0.000 0.000 0.301 252 R C -1.786 174.495 176.300 -0.031 0.000 0.968 252 R CA -0.445 55.716 56.100 0.102 0.000 0.872 252 R CB 0.682 31.100 30.300 0.197 0.000 1.177 252 R HN 0.587 nan 8.270 nan 0.000 0.444 253 Y N 1.634 121.999 120.300 0.109 0.000 2.330 253 Y HA 0.188 4.738 4.550 -0.000 0.000 0.336 253 Y C 0.319 176.291 175.900 0.119 0.000 1.036 253 Y CA -0.821 57.340 58.100 0.102 0.000 1.125 253 Y CB 1.375 39.886 38.460 0.085 0.000 1.194 253 Y HN 0.549 nan 8.280 nan 0.000 0.469 254 D N 2.097 122.652 120.400 0.258 0.000 2.494 254 D HA 0.140 4.780 4.640 -0.000 0.000 0.217 254 D C -0.163 176.280 176.300 0.237 0.000 1.153 254 D CA -0.206 53.923 54.000 0.215 0.000 0.954 254 D CB 0.025 40.933 40.800 0.179 0.000 1.034 254 D HN 0.618 nan 8.370 nan 0.000 0.518 255 C N 2.844 122.287 119.300 0.237 0.000 2.536 255 C HA 0.228 4.688 4.460 -0.000 0.000 0.285 255 C C 2.321 177.443 174.990 0.220 0.000 1.371 255 C CA 0.075 59.256 59.018 0.273 0.000 1.675 255 C CB -1.219 26.664 27.740 0.239 0.000 1.689 255 C HN 0.764 nan 8.230 nan 0.000 0.589 256 G N 0.857 109.777 108.800 0.199 0.000 2.484 256 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 256 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 256 G C 0.714 175.810 174.900 0.327 0.000 1.130 256 G CA 0.919 46.132 45.100 0.188 0.000 0.784 256 G HN 0.635 nan 8.290 nan 0.000 0.543 257 S N -0.476 115.413 115.700 0.315 0.000 2.501 257 S HA 0.400 4.870 4.470 -0.000 0.000 0.301 257 S C 1.277 176.068 174.600 0.318 0.000 1.096 257 S CA -0.104 58.248 58.200 0.254 0.000 1.063 257 S CB 2.022 65.307 63.200 0.141 0.000 1.042 257 S HN 0.595 nan 8.310 nan 0.000 0.494 258 V N 0.338 120.274 119.914 0.038 0.000 2.469 258 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 258 V C 2.191 178.406 176.094 0.202 0.000 1.064 258 V CA 2.341 64.652 62.300 0.018 0.000 1.066 258 V CB -1.360 30.280 31.823 -0.305 0.000 0.667 258 V HN 1.077 nan 8.190 nan 0.000 0.461 259 E N 1.585 121.863 120.200 0.130 0.000 2.077 259 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 259 E C 2.194 178.899 176.600 0.175 0.000 0.989 259 E CA 1.868 58.344 56.400 0.126 0.000 0.800 259 E CB -0.924 28.829 29.700 0.089 0.000 0.746 259 E HN 0.613 nan 8.360 nan 0.000 0.452 260 G N -0.397 108.538 108.800 0.224 0.000 2.403 260 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 260 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 260 G C 1.330 176.393 174.900 0.271 0.000 1.154 260 G CA 0.783 46.036 45.100 0.256 0.000 0.784 260 G HN 0.375 nan 8.290 nan 0.000 0.538 261 Y N 1.435 121.862 120.300 0.212 0.000 2.049 261 Y HA -0.190 4.360 4.550 -0.000 0.000 0.277 261 Y C 2.658 178.635 175.900 0.128 0.000 1.143 261 Y CA 1.225 59.444 58.100 0.198 0.000 1.115 261 Y CB -0.363 38.324 38.460 0.379 0.000 0.975 261 Y HN 0.082 nan 8.280 nan 0.000 0.487 262 I N 0.864 121.478 120.570 0.074 0.000 2.091 262 I HA -0.364 3.806 4.170 -0.000 0.000 0.239 262 I C 2.515 178.597 176.117 -0.058 0.000 1.061 262 I CA 2.236 63.508 61.300 -0.047 0.000 1.317 262 I CB -1.532 36.504 38.000 0.059 0.000 1.031 262 I HN 0.466 nan 8.210 nan 0.000 0.401 263 E N 0.893 121.113 120.200 0.034 0.000 2.070 263 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 263 E C 2.252 178.843 176.600 -0.015 0.000 1.004 263 E CA 1.884 58.323 56.400 0.064 0.000 0.805 263 E CB -0.042 29.753 29.700 0.157 0.000 0.744 263 E HN 0.459 nan 8.360 nan 0.000 0.451 264 A N 0.461 123.220 122.820 -0.103 0.000 1.908 264 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 264 A C 2.401 179.830 177.584 -0.258 0.000 1.181 264 A CA 1.985 53.755 52.037 -0.444 0.000 0.627 264 A CB -0.736 18.056 19.000 -0.347 0.000 0.818 264 A HN 0.325 nan 8.150 nan 0.000 0.445 265 S N 0.563 116.129 115.700 -0.223 0.000 2.363 265 S HA -0.199 4.271 4.470 -0.000 0.000 0.218 265 S C 1.965 176.559 174.600 -0.011 0.000 1.035 265 S CA 1.389 59.500 58.200 -0.149 0.000 1.043 265 S CB -0.600 62.444 63.200 -0.260 0.000 0.986 265 S HN 0.702 nan 8.310 nan 0.000 0.423 266 N N 1.994 120.686 118.700 -0.013 0.000 2.060 266 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 266 N C 1.880 177.432 175.510 0.070 0.000 1.028 266 N CA 1.482 54.580 53.050 0.079 0.000 0.861 266 N CB -0.703 37.816 38.487 0.054 0.000 1.029 266 N HN 0.439 nan 8.380 nan 0.000 0.428 267 A N 0.567 123.365 122.820 -0.036 0.000 1.892 267 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 267 A C 1.890 179.372 177.584 -0.170 0.000 1.188 267 A CA 1.366 53.329 52.037 -0.123 0.000 0.631 267 A CB -0.942 17.897 19.000 -0.268 0.000 0.822 267 A HN 0.342 nan 8.150 nan 0.000 0.447 268 Y N -2.679 117.564 120.300 -0.094 0.000 2.475 268 Y HA -0.036 4.514 4.550 -0.000 0.000 0.289 268 Y C 2.143 178.080 175.900 0.062 0.000 1.121 268 Y CA 0.847 58.925 58.100 -0.037 0.000 1.257 268 Y CB -0.391 38.014 38.460 -0.090 0.000 1.026 268 Y HN 0.538 nan 8.280 nan 0.000 0.555 269 Y N 0.772 121.122 120.300 0.084 0.000 2.206 269 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 269 Y C 2.188 178.113 175.900 0.043 0.000 1.123 269 Y CA 1.362 59.495 58.100 0.057 0.000 1.142 269 Y CB -0.401 38.073 38.460 0.024 0.000 1.006 269 Y HN -0.171 nan 8.280 nan 0.000 0.518 270 K N 0.952 121.312 120.400 -0.068 0.000 2.059 270 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 270 K C 2.067 178.591 176.600 -0.127 0.000 1.050 270 K CA 1.995 58.193 56.287 -0.149 0.000 0.927 270 K CB -0.411 32.063 32.500 -0.043 0.000 0.714 270 K HN 0.222 nan 8.250 nan 0.000 0.447 271 K N 0.335 120.707 120.400 -0.047 0.000 2.589 271 K HA -0.078 4.242 4.320 -0.000 0.000 0.195 271 K C -0.128 176.474 176.600 0.003 0.000 1.040 271 K CA 0.482 56.767 56.287 -0.004 0.000 0.950 271 K CB 0.208 32.734 32.500 0.043 0.000 0.781 271 K HN -0.088 nan 8.250 nan 0.000 0.486 272 R N 1.555 122.020 120.500 -0.059 0.000 4.496 272 R HA 0.131 4.471 4.340 -0.000 0.000 0.211 272 R C -0.588 175.661 176.300 -0.085 0.000 1.738 272 R CA -0.087 55.981 56.100 -0.053 0.000 1.528 272 R CB -0.860 29.399 30.300 -0.068 0.000 1.414 272 R HN 0.117 nan 8.270 nan 0.000 0.812 273 L N 0.000 121.196 121.223 -0.045 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 273 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502