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 2g4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.637 174.600 0.061 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 K N 1.215 121.671 120.400 0.093 0.000 2.507 2 K HA 0.593 4.912 4.320 -0.001 0.000 0.252 2 K C -1.843 174.883 176.600 0.210 0.000 0.943 2 K CA -0.398 55.992 56.287 0.172 0.000 0.808 2 K CB 2.350 34.959 32.500 0.181 0.000 1.142 2 K HN 0.236 nan 8.250 nan 0.000 0.426 3 L N 2.422 123.747 121.223 0.169 0.000 2.356 3 L HA 0.612 4.951 4.340 -0.001 0.000 0.277 3 L C -1.013 175.843 176.870 -0.024 0.000 0.996 3 L CA -0.254 54.642 54.840 0.093 0.000 0.822 3 L CB 1.692 43.784 42.059 0.054 0.000 1.256 3 L HN 0.725 nan 8.230 nan 0.000 0.413 4 A N 6.244 128.976 122.820 -0.147 0.000 2.331 4 A HA 0.719 5.039 4.320 -0.001 0.000 0.283 4 A C -0.514 177.060 177.584 -0.017 0.000 1.142 4 A CA -0.292 51.602 52.037 -0.238 0.000 0.812 4 A CB 0.046 18.820 19.000 -0.376 0.000 1.074 4 A HN 0.710 nan 8.150 nan 0.000 0.497 5 I N 2.626 123.230 120.570 0.058 0.000 2.436 5 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 5 I C -0.691 175.488 176.117 0.103 0.000 1.010 5 I CA -0.110 61.225 61.300 0.057 0.000 1.098 5 I CB 1.835 39.850 38.000 0.026 0.000 1.266 5 I HN 0.497 nan 8.210 nan 0.000 0.434 6 I N 5.851 126.465 120.570 0.073 0.000 2.621 6 I HA 0.301 4.471 4.170 -0.001 0.000 0.276 6 I C 1.188 177.332 176.117 0.044 0.000 1.118 6 I CA -0.156 61.188 61.300 0.074 0.000 1.159 6 I CB 1.451 39.482 38.000 0.051 0.000 1.357 6 I HN 0.750 nan 8.210 nan 0.000 0.513 7 A N 4.164 127.008 122.820 0.041 0.000 1.877 7 A HA 0.273 4.593 4.320 -0.001 0.000 0.216 7 A C 1.545 179.149 177.584 0.033 0.000 1.186 7 A CA 1.550 53.606 52.037 0.031 0.000 0.620 7 A CB -0.573 18.441 19.000 0.024 0.000 0.822 7 A HN 0.919 nan 8.150 nan 0.000 0.443 8 G N -1.115 107.705 108.800 0.034 0.000 2.499 8 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.232 8 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.232 8 G C -0.918 174.001 174.900 0.033 0.000 1.251 8 G CA 0.067 45.186 45.100 0.031 0.000 0.917 8 G HN 0.480 nan 8.290 nan 0.000 0.580 9 D N 1.071 121.489 120.400 0.030 0.000 2.326 9 D HA 0.568 5.207 4.640 -0.001 0.000 0.251 9 D C 1.344 177.663 176.300 0.032 0.000 1.023 9 D CA 1.225 55.244 54.000 0.032 0.000 0.966 9 D CB 0.789 41.604 40.800 0.025 0.000 1.156 9 D HN 1.713 nan 8.370 nan 0.000 0.494 10 G N 1.288 110.105 108.800 0.029 0.000 2.686 10 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.329 10 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.329 10 G C 1.151 176.060 174.900 0.015 0.000 1.187 10 G CA 0.919 46.031 45.100 0.020 0.000 0.965 10 G HN 0.697 nan 8.290 nan 0.000 0.549 11 I N 0.410 120.987 120.570 0.010 0.000 3.428 11 I HA 0.386 4.556 4.170 -0.001 0.000 0.286 11 I C 2.389 178.526 176.117 0.033 0.000 1.287 11 I CA 1.402 62.703 61.300 0.001 0.000 1.396 11 I CB -0.709 37.261 38.000 -0.050 0.000 1.062 11 I HN 0.583 nan 8.210 nan 0.000 0.471 12 G N 2.777 111.608 108.800 0.051 0.000 2.529 12 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 12 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 12 G C -0.447 174.480 174.900 0.044 0.000 1.177 12 G CA 1.310 46.447 45.100 0.062 0.000 0.773 12 G HN 0.375 nan 8.290 nan 0.000 0.573 13 P HA -0.124 nan 4.420 nan 0.000 0.213 13 P C 1.897 179.206 177.300 0.016 0.000 1.170 13 P CA 1.917 65.029 63.100 0.020 0.000 0.902 13 P CB -0.209 31.500 31.700 0.016 0.000 0.789 14 E N -0.034 120.174 120.200 0.012 0.000 2.106 14 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 14 E C 1.868 178.472 176.600 0.008 0.000 0.984 14 E CA 1.822 58.225 56.400 0.004 0.000 0.806 14 E CB -1.193 28.506 29.700 -0.003 0.000 0.750 14 E HN 0.213 nan 8.360 nan 0.000 0.458 15 V N -0.338 119.590 119.914 0.023 0.000 2.453 15 V HA -0.131 3.989 4.120 -0.001 0.000 0.247 15 V C 2.253 178.365 176.094 0.030 0.000 1.048 15 V CA 1.845 64.166 62.300 0.036 0.000 1.049 15 V CB -0.943 30.935 31.823 0.092 0.000 0.672 15 V HN 0.159 nan 8.190 nan 0.000 0.457 16 T N 1.177 115.750 114.554 0.032 0.000 2.788 16 T HA -0.016 4.333 4.350 -0.001 0.000 0.268 16 T C 2.175 176.881 174.700 0.009 0.000 1.044 16 T CA 1.850 63.963 62.100 0.021 0.000 1.139 16 T CB -0.538 68.344 68.868 0.023 0.000 0.867 16 T HN 0.761 nan 8.240 nan 0.000 0.454 17 A N 1.854 124.677 122.820 0.006 0.000 1.902 17 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 17 A C 2.314 179.894 177.584 -0.008 0.000 1.181 17 A CA 1.299 53.335 52.037 -0.002 0.000 0.623 17 A CB -0.337 18.661 19.000 -0.003 0.000 0.818 17 A HN 0.343 nan 8.150 nan 0.000 0.443 18 E N 0.034 120.228 120.200 -0.010 0.000 2.106 18 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 18 E C 2.334 178.920 176.600 -0.022 0.000 0.984 18 E CA 1.150 57.537 56.400 -0.022 0.000 0.806 18 E CB -0.742 28.940 29.700 -0.031 0.000 0.750 18 E HN 0.576 nan 8.360 nan 0.000 0.458 19 A N 1.289 124.101 122.820 -0.013 0.000 1.883 19 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 19 A C 2.637 180.211 177.584 -0.016 0.000 1.186 19 A CA 1.623 53.652 52.037 -0.014 0.000 0.624 19 A CB -0.775 18.223 19.000 -0.004 0.000 0.822 19 A HN 0.141 nan 8.150 nan 0.000 0.444 20 V N 0.256 120.165 119.914 -0.010 0.000 2.343 20 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 20 V C 2.472 178.558 176.094 -0.013 0.000 1.051 20 V CA 2.240 64.535 62.300 -0.009 0.000 1.036 20 V CB -0.647 31.174 31.823 -0.005 0.000 0.654 20 V HN 0.518 nan 8.190 nan 0.000 0.451 21 K N -0.283 120.108 120.400 -0.015 0.000 2.032 21 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 21 K C 2.098 178.685 176.600 -0.022 0.000 1.048 21 K CA 1.599 57.875 56.287 -0.018 0.000 0.927 21 K CB -0.480 32.008 32.500 -0.020 0.000 0.712 21 K HN 0.363 nan 8.250 nan 0.000 0.441 22 V N 1.736 121.634 119.914 -0.026 0.000 2.358 22 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 22 V C 2.245 178.323 176.094 -0.027 0.000 1.047 22 V CA 1.138 63.420 62.300 -0.030 0.000 1.035 22 V CB -0.373 31.428 31.823 -0.037 0.000 0.658 22 V HN 0.258 nan 8.190 nan 0.000 0.452 23 L N 0.549 121.756 121.223 -0.026 0.000 2.012 23 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 23 L C 2.135 178.992 176.870 -0.021 0.000 1.073 23 L CA 2.093 56.917 54.840 -0.027 0.000 0.748 23 L CB -1.387 40.657 42.059 -0.024 0.000 0.891 23 L HN 0.322 nan 8.230 nan 0.000 0.431 24 D N -0.452 119.938 120.400 -0.016 0.000 2.182 24 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 24 D C 2.124 178.416 176.300 -0.013 0.000 0.986 24 D CA 1.398 55.391 54.000 -0.012 0.000 0.847 24 D CB 0.062 40.856 40.800 -0.010 0.000 0.942 24 D HN 0.487 nan 8.370 nan 0.000 0.467 25 A N 0.324 123.135 122.820 -0.016 0.000 1.898 25 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 25 A C 2.331 179.906 177.584 -0.015 0.000 1.183 25 A CA 1.536 53.564 52.037 -0.015 0.000 0.622 25 A CB -0.426 18.564 19.000 -0.016 0.000 0.824 25 A HN 0.226 nan 8.150 nan 0.000 0.444 26 V N -3.398 116.506 119.914 -0.018 0.000 3.235 26 V HA 0.230 4.349 4.120 -0.001 0.000 0.259 26 V C 0.338 176.420 176.094 -0.020 0.000 1.133 26 V CA 0.648 62.937 62.300 -0.019 0.000 1.128 26 V CB -0.084 31.725 31.823 -0.023 0.000 0.757 26 V HN 0.224 nan 8.190 nan 0.000 0.469 27 V N 1.329 121.231 119.914 -0.020 0.000 2.658 27 V HA 0.441 4.561 4.120 -0.001 0.000 0.259 27 V C -2.728 173.359 176.094 -0.012 0.000 0.933 27 V CA -1.397 60.892 62.300 -0.018 0.000 0.871 27 V CB 0.557 32.365 31.823 -0.025 0.000 1.062 27 V HN 0.272 nan 8.190 nan 0.000 0.479 28 P HA 0.317 nan 4.420 nan 0.000 0.270 28 P C 1.068 178.367 177.300 -0.001 0.000 1.223 28 P CA 1.143 64.240 63.100 -0.005 0.000 0.785 28 P CB 0.691 32.388 31.700 -0.004 0.000 0.923 29 G N -0.164 108.637 108.800 0.002 0.000 2.221 29 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.265 29 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.265 29 G C -0.068 174.838 174.900 0.011 0.000 1.041 29 G CA -0.261 44.842 45.100 0.006 0.000 0.807 29 G HN 0.492 nan 8.290 nan 0.000 0.502 30 V N 0.716 120.637 119.914 0.012 0.000 2.498 30 V HA 0.253 4.373 4.120 -0.001 0.000 0.279 30 V C 0.952 177.065 176.094 0.031 0.000 1.048 30 V CA -0.270 62.043 62.300 0.022 0.000 0.967 30 V CB 1.632 33.466 31.823 0.018 0.000 0.988 30 V HN 0.481 nan 8.190 nan 0.000 0.473 31 Q N 4.156 123.986 119.800 0.049 0.000 2.296 31 Q HA 0.260 4.600 4.340 -0.001 0.000 0.263 31 Q C -0.583 175.464 176.000 0.077 0.000 1.026 31 Q CA 0.041 55.881 55.803 0.063 0.000 0.912 31 Q CB 0.897 29.684 28.738 0.082 0.000 1.198 31 Q HN 0.547 nan 8.270 nan 0.000 0.407 32 K N 1.993 122.422 120.400 0.048 0.000 2.206 32 K HA 0.399 4.718 4.320 -0.001 0.000 0.264 32 K C -0.866 175.741 176.600 0.011 0.000 0.967 32 K CA -0.272 56.031 56.287 0.028 0.000 0.844 32 K CB 1.649 34.155 32.500 0.009 0.000 1.099 32 K HN 0.386 nan 8.250 nan 0.000 0.441 33 T N 0.928 115.470 114.554 -0.020 0.000 2.841 33 T HA 0.309 4.659 4.350 -0.001 0.000 0.285 33 T C -0.624 173.974 174.700 -0.171 0.000 0.991 33 T CA -0.826 61.224 62.100 -0.083 0.000 0.966 33 T CB 1.454 70.340 68.868 0.030 0.000 0.962 33 T HN 0.309 nan 8.240 nan 0.000 0.438 34 S N 2.281 117.812 115.700 -0.283 0.000 2.451 34 S HA 0.615 5.085 4.470 -0.001 0.000 0.301 34 S C -1.164 173.156 174.600 -0.467 0.000 1.116 34 S CA -0.675 57.392 58.200 -0.221 0.000 1.093 34 S CB 0.410 63.539 63.200 -0.119 0.000 1.017 34 S HN 0.566 nan 8.310 nan 0.000 0.482 35 Y N 0.915 121.196 120.300 -0.032 0.000 2.429 35 Y HA 0.344 4.894 4.550 -0.001 0.000 0.342 35 Y C 0.073 175.970 175.900 -0.004 0.000 1.004 35 Y CA -1.103 56.988 58.100 -0.015 0.000 1.075 35 Y CB 1.293 39.740 38.460 -0.020 0.000 1.214 35 Y HN 0.546 nan 8.280 nan 0.000 0.455 36 D N 3.728 124.200 120.400 0.120 0.000 2.456 36 D HA 0.483 5.123 4.640 -0.001 0.000 0.219 36 D C -1.313 175.043 176.300 0.094 0.000 1.126 36 D CA 0.119 54.166 54.000 0.078 0.000 0.890 36 D CB 0.109 40.937 40.800 0.046 0.000 1.025 36 D HN 0.407 nan 8.370 nan 0.000 0.511 37 L N 2.929 124.202 121.223 0.083 0.000 2.371 37 L HA 0.844 5.184 4.340 -0.001 0.000 0.262 37 L C 0.783 177.679 176.870 0.044 0.000 1.006 37 L CA -0.748 54.132 54.840 0.066 0.000 0.818 37 L CB 2.068 44.161 42.059 0.057 0.000 1.354 37 L HN 0.613 nan 8.230 nan 0.000 0.415 38 G N 0.675 109.496 108.800 0.035 0.000 2.472 38 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.205 38 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.205 38 G C 0.578 175.490 174.900 0.021 0.000 1.270 38 G CA 0.124 45.229 45.100 0.007 0.000 0.974 38 G HN 0.948 nan 8.290 nan 0.000 0.542 39 A N -0.332 122.476 122.820 -0.020 0.000 1.940 39 A HA -0.204 4.116 4.320 -0.001 0.000 0.221 39 A C 2.396 179.983 177.584 0.005 0.000 1.190 39 A CA 3.104 55.107 52.037 -0.057 0.000 0.647 39 A CB -0.569 18.435 19.000 0.006 0.000 0.821 39 A HN 1.097 nan 8.150 nan 0.000 0.457 40 R N -1.263 119.292 120.500 0.093 0.000 2.075 40 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 40 R C 2.444 178.810 176.300 0.110 0.000 1.126 40 R CA 1.706 57.887 56.100 0.135 0.000 0.963 40 R CB -0.183 30.173 30.300 0.092 0.000 0.858 40 R HN 0.447 nan 8.270 nan 0.000 0.435 41 R N -0.076 120.475 120.500 0.086 0.000 2.073 41 R HA -0.113 4.227 4.340 -0.001 0.000 0.229 41 R C 1.901 178.241 176.300 0.067 0.000 1.120 41 R CA 1.573 57.717 56.100 0.073 0.000 0.967 41 R CB -0.975 29.371 30.300 0.077 0.000 0.862 41 R HN 0.272 nan 8.270 nan 0.000 0.436 42 F N 0.538 120.438 119.950 -0.083 0.000 2.202 42 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 42 F C 1.799 177.538 175.800 -0.102 0.000 1.082 42 F CA 1.914 59.836 58.000 -0.131 0.000 1.313 42 F CB -0.169 38.684 39.000 -0.244 0.000 1.024 42 F HN 0.175 nan 8.300 nan 0.000 0.495 43 H N -0.533 118.501 119.070 -0.061 0.000 2.329 43 H HA 0.220 4.776 4.556 0.000 0.000 0.306 43 H C 2.425 177.668 175.328 -0.143 0.000 1.062 43 H CA 1.167 57.128 56.048 -0.145 0.000 1.364 43 H CB -1.018 28.754 29.762 0.017 0.000 1.409 43 H HN 0.313 nan 8.280 nan 0.000 0.519 44 A N 0.515 123.378 122.820 0.071 0.000 1.978 44 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 44 A C 2.258 179.827 177.584 -0.026 0.000 1.170 44 A CA 2.620 54.670 52.037 0.022 0.000 0.636 44 A CB -0.501 18.521 19.000 0.036 0.000 0.810 44 A HN 0.588 nan 8.150 nan 0.000 0.448 45 T N -7.189 107.329 114.554 -0.059 0.000 3.009 45 T HA 0.437 4.787 4.350 -0.001 0.000 0.267 45 T C 1.361 175.993 174.700 -0.114 0.000 0.942 45 T CA 1.017 63.079 62.100 -0.063 0.000 0.883 45 T CB 0.311 69.166 68.868 -0.021 0.000 1.192 45 T HN 1.774 nan 8.240 nan 0.000 0.524 46 G N 1.692 110.347 108.800 -0.241 0.000 2.184 46 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.264 46 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.264 46 G C -0.266 174.563 174.900 -0.117 0.000 0.975 46 G CA 0.276 45.181 45.100 -0.324 0.000 0.642 46 G HN 0.694 nan 8.290 nan 0.000 0.536 47 E N -0.142 120.045 120.200 -0.022 0.000 2.227 47 E HA 0.513 4.863 4.350 -0.001 0.000 0.282 47 E C 0.993 177.685 176.600 0.153 0.000 1.015 47 E CA -0.406 56.035 56.400 0.068 0.000 0.823 47 E CB 2.178 31.904 29.700 0.043 0.000 1.081 47 E HN 0.076 nan 8.360 nan 0.000 0.396 48 V N 2.748 122.752 119.914 0.151 0.000 2.484 48 V HA 0.021 4.140 4.120 -0.001 0.000 0.236 48 V C 0.259 176.386 176.094 0.054 0.000 1.062 48 V CA 0.458 62.826 62.300 0.113 0.000 1.081 48 V CB 0.139 32.008 31.823 0.078 0.000 0.751 48 V HN 0.423 nan 8.190 nan 0.000 0.484 49 L N 2.105 123.352 121.223 0.040 0.000 2.514 49 L HA 0.574 4.913 4.340 -0.001 0.000 0.257 49 L C -2.863 174.021 176.870 0.025 0.000 1.101 49 L CA -1.781 53.072 54.840 0.022 0.000 0.911 49 L CB 0.967 43.026 42.059 -0.000 0.000 1.162 49 L HN 0.083 nan 8.230 nan 0.000 0.477 50 P HA 0.166 nan 4.420 nan 0.000 0.269 50 P C 0.211 177.522 177.300 0.019 0.000 1.209 50 P CA -0.016 63.101 63.100 0.028 0.000 0.776 50 P CB 0.836 32.557 31.700 0.035 0.000 0.876 51 D N 0.603 121.015 120.400 0.019 0.000 2.178 51 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 51 D C 1.788 178.096 176.300 0.014 0.000 0.980 51 D CA 1.730 55.738 54.000 0.014 0.000 0.842 51 D CB -0.116 40.693 40.800 0.015 0.000 0.948 51 D HN 0.452 nan 8.370 nan 0.000 0.472 52 S N 0.421 116.135 115.700 0.022 0.000 2.400 52 S HA -0.120 4.350 4.470 -0.001 0.000 0.232 52 S C 2.239 176.860 174.600 0.035 0.000 1.025 52 S CA 0.826 59.045 58.200 0.030 0.000 0.993 52 S CB -0.582 62.641 63.200 0.038 0.000 0.808 52 S HN 0.059 nan 8.310 nan 0.000 0.478 53 V N 1.648 121.579 119.914 0.029 0.000 2.379 53 V HA -0.090 4.030 4.120 -0.001 0.000 0.245 53 V C 2.677 178.737 176.094 -0.057 0.000 1.044 53 V CA 1.409 63.716 62.300 0.013 0.000 1.036 53 V CB -0.788 31.050 31.823 0.025 0.000 0.664 53 V HN 0.458 nan 8.190 nan 0.000 0.453 54 V N 0.735 120.625 119.914 -0.040 0.000 2.324 54 V HA -0.327 3.793 4.120 -0.001 0.000 0.250 54 V C 2.722 178.795 176.094 -0.035 0.000 1.060 54 V CA 2.246 64.517 62.300 -0.049 0.000 1.042 54 V CB -1.255 30.550 31.823 -0.029 0.000 0.650 54 V HN 0.570 nan 8.190 nan 0.000 0.450 55 A N -0.885 121.928 122.820 -0.011 0.000 1.930 55 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 55 A C 2.248 179.838 177.584 0.010 0.000 1.175 55 A CA 1.489 53.528 52.037 0.003 0.000 0.627 55 A CB -0.400 18.608 19.000 0.014 0.000 0.815 55 A HN 0.501 nan 8.150 nan 0.000 0.443 56 E N 0.155 120.367 120.200 0.019 0.000 2.077 56 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 56 E C 2.047 178.680 176.600 0.055 0.000 0.989 56 E CA 1.039 57.479 56.400 0.066 0.000 0.800 56 E CB -0.409 29.381 29.700 0.150 0.000 0.746 56 E HN 0.682 nan 8.360 nan 0.000 0.452 57 L N 0.166 121.344 121.223 -0.076 0.000 2.079 57 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 57 L C 2.614 179.540 176.870 0.092 0.000 1.081 57 L CA 1.076 55.890 54.840 -0.044 0.000 0.752 57 L CB -0.338 41.630 42.059 -0.151 0.000 0.896 57 L HN 0.028 nan 8.230 nan 0.000 0.433 58 R N 0.046 120.565 120.500 0.031 0.000 2.159 58 R HA -0.125 4.215 4.340 -0.001 0.000 0.237 58 R C 1.664 177.963 176.300 -0.001 0.000 1.131 58 R CA 1.053 57.170 56.100 0.028 0.000 0.982 58 R CB -0.270 30.039 30.300 0.014 0.000 0.868 58 R HN 0.401 nan 8.270 nan 0.000 0.453 59 N N 0.010 118.664 118.700 -0.077 0.000 2.571 59 N HA -0.061 4.679 4.740 -0.001 0.000 0.189 59 N C -0.184 175.098 175.510 -0.379 0.000 1.154 59 N CA 0.775 53.689 53.050 -0.227 0.000 0.907 59 N CB 0.033 38.345 38.487 -0.292 0.000 0.977 59 N HN 0.303 nan 8.380 nan 0.000 0.449 60 H N -0.347 118.753 119.070 0.049 0.000 2.595 60 H HA 0.192 4.748 4.556 -0.000 0.000 0.346 60 H C 0.470 175.839 175.328 0.068 0.000 1.181 60 H CA -0.491 55.595 56.048 0.064 0.000 1.242 60 H CB 1.659 31.466 29.762 0.074 0.000 1.652 60 H HN -0.051 nan 8.280 nan 0.000 0.548 61 D N 0.280 120.791 120.400 0.185 0.000 2.183 61 D HA 0.125 4.765 4.640 -0.001 0.000 0.203 61 D C 0.523 176.932 176.300 0.181 0.000 0.969 61 D CA 0.838 54.924 54.000 0.142 0.000 0.842 61 D CB 0.622 41.485 40.800 0.105 0.000 0.957 61 D HN 0.562 nan 8.370 nan 0.000 0.484 62 A N -0.393 122.544 122.820 0.195 0.000 2.586 62 A HA 0.631 4.950 4.320 -0.001 0.000 0.290 62 A C -1.627 176.056 177.584 0.165 0.000 1.086 62 A CA -0.647 51.518 52.037 0.213 0.000 0.665 62 A CB 0.965 20.113 19.000 0.247 0.000 1.279 62 A HN -0.006 nan 8.150 nan 0.000 0.423 63 I N 0.466 121.129 120.570 0.156 0.000 2.465 63 I HA 0.486 4.655 4.170 -0.001 0.000 0.291 63 I C -1.085 175.106 176.117 0.124 0.000 1.014 63 I CA -0.717 60.635 61.300 0.087 0.000 1.093 63 I CB 1.907 39.926 38.000 0.032 0.000 1.267 63 I HN 0.525 nan 8.210 nan 0.000 0.431 64 L N 7.311 128.585 121.223 0.085 0.000 2.287 64 L HA 0.611 4.951 4.340 -0.001 0.000 0.287 64 L C -1.184 175.711 176.870 0.042 0.000 1.022 64 L CA -0.238 54.650 54.840 0.080 0.000 0.814 64 L CB 1.344 43.438 42.059 0.058 0.000 1.217 64 L HN 0.572 nan 8.230 nan 0.000 0.420 65 L N 4.470 125.707 121.223 0.024 0.000 2.334 65 L HA 0.782 5.121 4.340 -0.001 0.000 0.276 65 L C 0.792 177.661 176.870 -0.001 0.000 1.014 65 L CA -0.108 54.734 54.840 0.005 0.000 0.815 65 L CB 1.869 43.916 42.059 -0.020 0.000 1.268 65 L HN 0.705 nan 8.230 nan 0.000 0.428 66 G N 2.767 111.574 108.800 0.010 0.000 2.583 66 G HA2 0.516 4.476 3.960 -0.001 0.000 0.215 66 G HA3 0.516 4.476 3.960 -0.001 0.000 0.215 66 G C -0.263 174.647 174.900 0.017 0.000 1.481 66 G CA 0.481 45.595 45.100 0.023 0.000 0.948 66 G HN 0.879 nan 8.290 nan 0.000 0.511 67 A N -1.360 121.482 122.820 0.036 0.000 2.572 67 A HA 0.667 4.986 4.320 -0.001 0.000 0.295 67 A C -1.557 176.038 177.584 0.018 0.000 1.072 67 A CA -0.486 51.573 52.037 0.036 0.000 0.691 67 A CB 1.506 20.564 19.000 0.097 0.000 1.291 67 A HN 0.277 nan 8.150 nan 0.000 0.404 68 I N 1.002 121.572 120.570 0.000 0.000 2.465 68 I HA 0.768 4.938 4.170 -0.001 0.000 0.291 68 I C 0.476 176.580 176.117 -0.022 0.000 1.014 68 I CA 0.279 61.570 61.300 -0.015 0.000 1.093 68 I CB 0.880 38.858 38.000 -0.036 0.000 1.267 68 I HN 1.366 nan 8.210 nan 0.000 0.431 69 G N 4.715 113.501 108.800 -0.024 0.000 2.316 69 G HA2 0.226 4.186 3.960 -0.001 0.000 0.468 69 G HA3 0.226 4.186 3.960 -0.001 0.000 0.468 69 G C -2.124 172.768 174.900 -0.014 0.000 1.523 69 G CA -0.877 44.201 45.100 -0.037 0.000 0.972 69 G HN 0.659 nan 8.290 nan 0.000 0.667 70 D N 0.839 121.229 120.400 -0.017 0.000 2.837 70 D HA 0.670 5.310 4.640 -0.001 0.000 0.220 70 D C -1.674 174.635 176.300 0.014 0.000 1.236 70 D CA -1.362 52.649 54.000 0.019 0.000 0.838 70 D CB 2.597 43.437 40.800 0.067 0.000 1.647 70 D HN 0.132 nan 8.370 nan 0.000 0.486 71 P HA -0.081 nan 4.420 nan 0.000 0.225 71 P C 1.005 178.330 177.300 0.042 0.000 1.148 71 P CA 0.733 63.845 63.100 0.020 0.000 0.779 71 P CB 0.045 31.756 31.700 0.018 0.000 0.780 72 S N -1.929 113.823 115.700 0.086 0.000 2.474 72 S HA -0.000 4.469 4.470 -0.001 0.000 0.235 72 S C 0.772 175.481 174.600 0.181 0.000 0.997 72 S CA 0.260 58.552 58.200 0.153 0.000 0.949 72 S CB -0.805 62.536 63.200 0.235 0.000 0.766 72 S HN -0.076 nan 8.310 nan 0.000 0.517 73 V N 4.061 124.008 119.914 0.054 0.000 2.409 73 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 73 V C -2.260 173.752 176.094 -0.136 0.000 1.020 73 V CA -2.266 59.970 62.300 -0.108 0.000 0.848 73 V CB 1.309 32.925 31.823 -0.344 0.000 0.990 73 V HN 0.225 nan 8.190 nan 0.000 0.430 74 P HA 0.041 nan 4.420 nan 0.000 0.267 74 P C -0.261 176.973 177.300 -0.110 0.000 1.195 74 P CA 0.075 63.121 63.100 -0.090 0.000 0.773 74 P CB 0.303 31.963 31.700 -0.066 0.000 0.837 75 S N 0.972 116.629 115.700 -0.071 0.000 2.405 75 S HA 0.470 4.940 4.470 -0.001 0.000 0.291 75 S C 1.318 175.874 174.600 -0.073 0.000 1.137 75 S CA 0.316 58.475 58.200 -0.068 0.000 1.061 75 S CB 0.195 63.368 63.200 -0.045 0.000 1.001 75 S HN 0.916 nan 8.310 nan 0.000 0.507 76 G N 1.842 110.589 108.800 -0.089 0.000 2.316 76 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.203 76 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.203 76 G C 0.717 175.554 174.900 -0.104 0.000 0.999 76 G CA 0.010 45.056 45.100 -0.090 0.000 0.649 76 G HN 0.543 nan 8.290 nan 0.000 0.489 77 V N 1.438 121.271 119.914 -0.135 0.000 2.270 77 V HA 0.036 4.156 4.120 -0.001 0.000 0.245 77 V C 2.804 178.793 176.094 -0.174 0.000 1.043 77 V CA 2.229 64.431 62.300 -0.164 0.000 1.014 77 V CB -0.498 31.171 31.823 -0.258 0.000 0.645 77 V HN 0.404 nan 8.190 nan 0.000 0.447 78 L N -0.301 120.797 121.223 -0.207 0.000 2.156 78 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 78 L C 2.562 179.358 176.870 -0.123 0.000 1.095 78 L CA 1.472 56.209 54.840 -0.173 0.000 0.770 78 L CB -0.427 41.522 42.059 -0.185 0.000 0.914 78 L HN 0.457 nan 8.230 nan 0.000 0.439 79 E N 0.512 120.639 120.200 -0.121 0.000 2.028 79 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 79 E C 2.357 178.889 176.600 -0.114 0.000 0.988 79 E CA 1.064 57.397 56.400 -0.112 0.000 0.799 79 E CB 0.164 29.798 29.700 -0.109 0.000 0.755 79 E HN 0.367 nan 8.360 nan 0.000 0.447 80 R N -0.525 119.918 120.500 -0.096 0.000 2.057 80 R HA -0.035 4.305 4.340 -0.001 0.000 0.229 80 R C 2.472 178.740 176.300 -0.053 0.000 1.136 80 R CA 1.228 57.289 56.100 -0.065 0.000 0.952 80 R CB -0.463 29.815 30.300 -0.037 0.000 0.848 80 R HN 0.229 nan 8.270 nan 0.000 0.430 81 G N 0.420 109.187 108.800 -0.056 0.000 2.623 81 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.214 81 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.214 81 G C 1.186 176.061 174.900 -0.041 0.000 1.138 81 G CA 0.076 45.156 45.100 -0.033 0.000 0.794 81 G HN 0.156 nan 8.290 nan 0.000 0.535 82 L N -0.917 120.264 121.223 -0.069 0.000 2.588 82 L HA 0.491 4.831 4.340 -0.001 0.000 0.194 82 L C 2.325 179.136 176.870 -0.098 0.000 1.070 82 L CA 0.710 55.509 54.840 -0.068 0.000 0.852 82 L CB -0.507 41.518 42.059 -0.057 0.000 1.199 82 L HN 0.038 nan 8.230 nan 0.000 0.486 83 L N -0.633 120.521 121.223 -0.115 0.000 1.988 83 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 83 L C 2.445 179.186 176.870 -0.215 0.000 1.071 83 L CA 0.887 55.646 54.840 -0.135 0.000 0.744 83 L CB -0.693 41.295 42.059 -0.119 0.000 0.893 83 L HN 0.275 nan 8.230 nan 0.000 0.433 84 L N 0.024 121.083 121.223 -0.273 0.000 2.046 84 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 84 L C 2.706 179.149 176.870 -0.711 0.000 1.077 84 L CA 1.621 56.135 54.840 -0.543 0.000 0.747 84 L CB -1.028 40.787 42.059 -0.407 0.000 0.896 84 L HN 0.220 nan 8.230 nan 0.000 0.432 85 R N -0.676 119.642 120.500 -0.304 0.000 2.105 85 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 85 R C 2.309 178.527 176.300 -0.137 0.000 1.135 85 R CA 1.465 57.492 56.100 -0.122 0.000 0.967 85 R CB -0.332 29.960 30.300 -0.014 0.000 0.861 85 R HN 0.286 nan 8.270 nan 0.000 0.442 86 L N 0.774 121.891 121.223 -0.176 0.000 2.056 86 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 86 L C 2.531 179.236 176.870 -0.275 0.000 1.078 86 L CA 1.667 56.407 54.840 -0.167 0.000 0.749 86 L CB -0.346 41.641 42.059 -0.120 0.000 0.901 86 L HN 0.097 nan 8.230 nan 0.000 0.433 87 R N -1.355 118.967 120.500 -0.297 0.000 2.091 87 R HA -0.199 4.141 4.340 -0.001 0.000 0.238 87 R C 2.021 178.224 176.300 -0.163 0.000 1.136 87 R CA 2.045 57.979 56.100 -0.277 0.000 0.959 87 R CB -0.321 29.775 30.300 -0.340 0.000 0.856 87 R HN 0.331 nan 8.270 nan 0.000 0.437 88 F N 0.696 120.608 119.950 -0.064 0.000 2.149 88 F HA 0.008 4.534 4.527 -0.001 0.000 0.294 88 F C 2.347 178.111 175.800 -0.061 0.000 1.095 88 F CA 0.835 58.815 58.000 -0.032 0.000 1.276 88 F CB -0.724 38.273 39.000 -0.006 0.000 1.023 88 F HN -0.007 nan 8.300 nan 0.000 0.480 89 E N 0.251 120.502 120.200 0.085 0.000 2.150 89 E HA -0.044 4.306 4.350 -0.001 0.000 0.193 89 E C 2.136 178.700 176.600 -0.061 0.000 0.985 89 E CA 0.746 57.156 56.400 0.016 0.000 0.814 89 E CB -0.304 29.393 29.700 -0.006 0.000 0.752 89 E HN 0.369 nan 8.360 nan 0.000 0.466 90 L N 0.520 121.613 121.223 -0.217 0.000 2.628 90 L HA 0.072 4.412 4.340 -0.001 0.000 0.229 90 L C 0.083 176.819 176.870 -0.224 0.000 1.137 90 L CA -0.173 54.480 54.840 -0.311 0.000 0.909 90 L CB 0.038 41.732 42.059 -0.609 0.000 1.137 90 L HN -0.031 nan 8.230 nan 0.000 0.470 91 D N 1.099 121.456 120.400 -0.072 0.000 2.699 91 D HA -0.252 4.387 4.640 -0.001 0.000 0.239 91 D C 0.288 176.705 176.300 0.195 0.000 1.136 91 D CA 0.648 54.738 54.000 0.150 0.000 0.668 91 D CB -1.384 39.554 40.800 0.231 0.000 1.060 91 D HN 0.502 nan 8.370 nan 0.000 0.429 92 H N 0.733 119.829 119.070 0.042 0.000 2.970 92 H HA 0.066 4.622 4.556 -0.001 0.000 0.226 92 H C 1.789 177.080 175.328 -0.061 0.000 1.909 92 H CA -0.046 55.938 56.048 -0.106 0.000 1.388 92 H CB 0.163 29.843 29.762 -0.137 0.000 1.773 92 H HN 0.407 nan 8.280 nan 0.000 0.559 93 H N 0.422 119.579 119.070 0.144 0.000 2.547 93 H HA 0.047 4.603 4.556 -0.001 0.000 0.272 93 H C 0.340 175.715 175.328 0.078 0.000 0.989 93 H CA 0.211 56.322 56.048 0.106 0.000 1.214 93 H CB 0.452 30.248 29.762 0.056 0.000 1.389 93 H HN 0.379 nan 8.280 nan 0.000 0.577 94 I N 2.561 123.054 120.570 -0.128 0.000 2.328 94 I HA 0.074 4.243 4.170 -0.001 0.000 0.287 94 I C 0.069 176.134 176.117 -0.087 0.000 1.012 94 I CA -0.344 60.926 61.300 -0.049 0.000 1.195 94 I CB 1.433 39.389 38.000 -0.072 0.000 1.350 94 I HN 0.165 nan 8.210 nan 0.000 0.464 95 N N 7.515 126.200 118.700 -0.025 0.000 2.439 95 N HA 0.274 5.014 4.740 -0.001 0.000 0.249 95 N C -1.353 174.137 175.510 -0.033 0.000 1.003 95 N CA -0.628 52.389 53.050 -0.055 0.000 0.942 95 N CB 1.122 39.594 38.487 -0.024 0.000 1.115 95 N HN 0.391 nan 8.380 nan 0.000 0.505 96 L N 4.731 125.920 121.223 -0.057 0.000 2.272 96 L HA 0.486 4.825 4.340 -0.001 0.000 0.289 96 L C -0.735 176.128 176.870 -0.013 0.000 1.032 96 L CA -0.350 54.482 54.840 -0.013 0.000 0.810 96 L CB 0.729 42.793 42.059 0.008 0.000 1.205 96 L HN 0.429 nan 8.230 nan 0.000 0.422 97 R N 5.769 126.266 120.500 -0.006 0.000 2.487 97 R HA 0.419 4.758 4.340 -0.001 0.000 0.288 97 R C -2.674 173.601 176.300 -0.042 0.000 1.394 97 R CA -1.935 54.152 56.100 -0.021 0.000 1.155 97 R CB 1.247 31.535 30.300 -0.020 0.000 1.156 97 R HN 0.440 nan 8.270 nan 0.000 0.553 98 P HA 0.142 nan 4.420 nan 0.000 0.271 98 P C -0.872 176.303 177.300 -0.208 0.000 1.216 98 P CA -0.164 62.879 63.100 -0.096 0.000 0.776 98 P CB 0.994 32.676 31.700 -0.029 0.000 0.881 99 A N 3.253 125.824 122.820 -0.416 0.000 2.545 99 A HA 0.540 4.860 4.320 -0.001 0.000 0.300 99 A C -0.337 176.904 177.584 -0.572 0.000 1.252 99 A CA -0.541 51.123 52.037 -0.621 0.000 0.753 99 A CB 0.355 18.633 19.000 -1.203 0.000 1.144 99 A HN 0.494 nan 8.150 nan 0.000 0.457 100 R N 2.171 122.433 120.500 -0.397 0.000 2.561 100 R HA 0.633 4.973 4.340 -0.001 0.000 0.297 100 R C -1.648 174.327 176.300 -0.542 0.000 0.969 100 R CA -0.736 55.069 56.100 -0.493 0.000 0.879 100 R CB 1.359 31.258 30.300 -0.668 0.000 1.178 100 R HN 0.571 nan 8.270 nan 0.000 0.445 101 L N 4.804 125.788 121.223 -0.399 0.000 2.264 101 L HA 0.410 4.750 4.340 -0.001 0.000 0.289 101 L C -1.612 175.091 176.870 -0.278 0.000 1.044 101 L CA -0.134 54.557 54.840 -0.249 0.000 0.807 101 L CB 0.664 42.661 42.059 -0.102 0.000 1.192 101 L HN 0.544 nan 8.230 nan 0.000 0.425 102 Y N 5.266 125.557 120.300 -0.015 0.000 2.387 102 Y HA 0.527 5.077 4.550 -0.001 0.000 0.336 102 Y C -1.921 173.970 175.900 -0.016 0.000 1.067 102 Y CA -2.574 55.518 58.100 -0.014 0.000 1.114 102 Y CB 0.822 39.274 38.460 -0.013 0.000 1.208 102 Y HN 0.578 nan 8.280 nan 0.000 0.458 103 P HA 0.111 nan 4.420 nan 0.000 0.262 103 P C 0.575 177.911 177.300 0.060 0.000 1.182 103 P CA 1.614 64.763 63.100 0.082 0.000 0.761 103 P CB 0.411 32.149 31.700 0.063 0.000 0.795 104 G N 1.141 109.957 108.800 0.027 0.000 2.179 104 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.220 104 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.220 104 G C -0.160 174.741 174.900 0.001 0.000 0.990 104 G CA -0.268 44.826 45.100 -0.009 0.000 0.646 104 G HN 0.529 nan 8.290 nan 0.000 0.517 105 V N 1.295 121.233 119.914 0.039 0.000 2.448 105 V HA 0.799 4.919 4.120 -0.001 0.000 0.295 105 V C 0.654 176.768 176.094 0.033 0.000 1.025 105 V CA -0.399 61.929 62.300 0.046 0.000 0.859 105 V CB 1.566 33.445 31.823 0.094 0.000 0.988 105 V HN 1.118 nan 8.190 nan 0.000 0.431 106 A N 3.564 126.398 122.820 0.023 0.000 2.409 106 A HA 0.588 4.908 4.320 -0.001 0.000 0.267 106 A C 0.448 178.045 177.584 0.021 0.000 1.127 106 A CA 0.067 52.115 52.037 0.018 0.000 0.795 106 A CB 0.595 19.603 19.000 0.013 0.000 1.061 106 A HN 0.814 nan 8.150 nan 0.000 0.502 107 S N 2.632 118.343 115.700 0.018 0.000 2.586 107 S HA 0.516 4.986 4.470 -0.001 0.000 0.274 107 S C -1.101 173.510 174.600 0.019 0.000 1.281 107 S CA -1.217 56.995 58.200 0.019 0.000 1.035 107 S CB 0.674 63.886 63.200 0.019 0.000 0.962 107 S HN 0.618 nan 8.310 nan 0.000 0.512 108 P HA 0.138 nan 4.420 nan 0.000 0.245 108 P C -0.160 177.152 177.300 0.019 0.000 1.212 108 P CA 0.271 63.382 63.100 0.018 0.000 0.774 108 P CB 0.005 31.717 31.700 0.020 0.000 0.999 109 L N -0.316 120.920 121.223 0.023 0.000 2.418 109 L HA 0.263 4.602 4.340 -0.001 0.000 0.265 109 L C 1.080 177.960 176.870 0.016 0.000 1.143 109 L CA -0.713 54.140 54.840 0.022 0.000 0.809 109 L CB 0.459 42.536 42.059 0.031 0.000 1.124 109 L HN -0.126 nan 8.230 nan 0.000 0.456 110 S N 0.782 116.490 115.700 0.013 0.000 2.549 110 S HA 0.334 4.803 4.470 -0.001 0.000 0.286 110 S C 0.900 175.506 174.600 0.009 0.000 1.314 110 S CA 0.439 58.645 58.200 0.009 0.000 1.062 110 S CB 0.221 63.424 63.200 0.006 0.000 0.865 110 S HN 0.996 nan 8.310 nan 0.000 0.498 111 G N 3.905 112.709 108.800 0.006 0.000 2.182 111 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.248 111 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.248 111 G C 0.182 175.085 174.900 0.005 0.000 1.042 111 G CA 0.323 45.426 45.100 0.004 0.000 0.775 111 G HN 1.400 nan 8.290 nan 0.000 0.501 112 N N -0.240 118.464 118.700 0.007 0.000 2.691 112 N HA -0.136 4.603 4.740 -0.001 0.000 0.277 112 N C -0.866 174.647 175.510 0.005 0.000 1.029 112 N CA 1.221 54.275 53.050 0.007 0.000 0.798 112 N CB -0.231 38.259 38.487 0.005 0.000 0.922 112 N HN 0.707 nan 8.380 nan 0.000 0.562 113 P HA 0.258 nan 4.420 nan 0.000 0.274 113 P C 0.479 177.782 177.300 0.006 0.000 1.231 113 P CA -0.277 62.828 63.100 0.008 0.000 0.790 113 P CB 0.611 32.323 31.700 0.019 0.000 0.951 114 G N 2.188 110.988 108.800 0.000 0.000 2.361 114 G HA2 0.459 4.418 3.960 -0.001 0.000 0.260 114 G HA3 0.459 4.418 3.960 -0.001 0.000 0.260 114 G C -0.277 174.633 174.900 0.016 0.000 1.261 114 G CA -0.485 44.612 45.100 -0.005 0.000 0.897 114 G HN 0.454 nan 8.290 nan 0.000 0.499 115 I N 2.161 122.733 120.570 0.004 0.000 2.478 115 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 115 I C -1.291 174.807 176.117 -0.032 0.000 1.042 115 I CA -0.698 60.636 61.300 0.056 0.000 1.067 115 I CB 2.575 40.612 38.000 0.062 0.000 1.233 115 I HN 0.346 nan 8.210 nan 0.000 0.431 116 D N 7.606 128.040 120.400 0.057 0.000 2.445 116 D HA 0.328 4.968 4.640 -0.001 0.000 0.236 116 D C -1.426 174.960 176.300 0.143 0.000 1.315 116 D CA -0.124 53.867 54.000 -0.015 0.000 0.924 116 D CB 0.773 41.557 40.800 -0.025 0.000 1.447 116 D HN 0.321 nan 8.370 nan 0.000 0.532 117 F N 0.440 120.387 119.950 -0.006 0.000 2.692 117 F HA 0.874 5.401 4.527 -0.001 0.000 0.320 117 F C -1.662 174.134 175.800 -0.007 0.000 1.123 117 F CA -0.956 57.055 58.000 0.018 0.000 0.961 117 F CB 1.226 40.269 39.000 0.071 0.000 1.383 117 F HN -0.105 nan 8.300 nan 0.000 0.483 118 V N 1.756 121.833 119.914 0.271 0.000 2.686 118 V HA 0.561 4.681 4.120 -0.001 0.000 0.306 118 V C -1.034 175.166 176.094 0.177 0.000 1.065 118 V CA -0.849 61.524 62.300 0.121 0.000 0.894 118 V CB 1.866 33.735 31.823 0.077 0.000 1.004 118 V HN 0.796 nan 8.190 nan 0.000 0.424 119 V N 4.816 124.797 119.914 0.112 0.000 2.394 119 V HA 0.469 4.589 4.120 -0.001 0.000 0.282 119 V C -0.184 175.932 176.094 0.038 0.000 1.031 119 V CA -0.617 61.726 62.300 0.073 0.000 0.881 119 V CB 1.765 33.626 31.823 0.064 0.000 0.982 119 V HN 0.593 nan 8.190 nan 0.000 0.451 120 V N 6.067 126.001 119.914 0.033 0.000 2.311 120 V HA 0.438 4.558 4.120 -0.001 0.000 0.275 120 V C 0.280 176.409 176.094 0.058 0.000 1.022 120 V CA -0.541 61.787 62.300 0.046 0.000 0.830 120 V CB 1.094 32.950 31.823 0.055 0.000 1.012 120 V HN 0.889 nan 8.190 nan 0.000 0.452 121 R N 3.839 124.372 120.500 0.053 0.000 2.346 121 R HA 0.335 4.675 4.340 -0.001 0.000 0.311 121 R C 0.028 176.400 176.300 0.120 0.000 0.983 121 R CA -0.610 55.526 56.100 0.061 0.000 0.880 121 R CB 1.123 31.441 30.300 0.029 0.000 1.100 121 R HN 0.647 nan 8.270 nan 0.000 0.453 122 E N 2.988 123.306 120.200 0.197 0.000 2.480 122 E HA -0.021 4.329 4.350 -0.001 0.000 0.258 122 E C 0.059 176.773 176.600 0.189 0.000 0.984 122 E CA 0.535 57.086 56.400 0.252 0.000 0.930 122 E CB 1.253 31.204 29.700 0.418 0.000 0.936 122 E HN 0.909 nan 8.360 nan 0.000 0.466 123 G N 2.373 111.292 108.800 0.198 0.000 2.921 123 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.213 123 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.213 123 G C 1.009 176.083 174.900 0.290 0.000 1.143 123 G CA 0.596 45.810 45.100 0.190 0.000 0.764 123 G HN 0.569 nan 8.290 nan 0.000 0.542 124 T N -1.839 112.912 114.554 0.328 0.000 3.091 124 T HA 0.372 4.722 4.350 -0.001 0.000 0.277 124 T C 0.518 175.362 174.700 0.239 0.000 0.996 124 T CA 0.200 62.557 62.100 0.429 0.000 0.897 124 T CB 0.345 69.428 68.868 0.358 0.000 1.109 124 T HN 0.542 nan 8.240 nan 0.000 0.534 125 E N 0.242 120.565 120.200 0.204 0.000 2.334 125 E HA 0.647 4.997 4.350 -0.001 0.000 0.200 125 E C 0.605 177.283 176.600 0.130 0.000 0.855 125 E CA -0.895 55.577 56.400 0.120 0.000 0.882 125 E CB 0.037 29.802 29.700 0.108 0.000 1.993 125 E HN 0.292 nan 8.360 nan 0.000 0.412 126 G N 0.288 109.151 108.800 0.105 0.000 2.575 126 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.267 126 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.267 126 G C -1.930 172.994 174.900 0.040 0.000 1.264 126 G CA 0.020 45.157 45.100 0.061 0.000 0.935 126 G HN 0.507 nan 8.290 nan 0.000 0.568 127 P HA 0.076 nan 4.420 nan 0.000 0.230 127 P C 0.728 178.192 177.300 0.274 0.000 1.158 127 P CA 1.035 64.155 63.100 0.034 0.000 0.769 127 P CB 0.004 31.627 31.700 -0.128 0.000 0.807 128 Y N -0.665 119.663 120.300 0.047 0.000 2.683 128 Y HA 0.153 4.703 4.550 -0.000 0.000 0.297 128 Y C 1.571 177.569 175.900 0.164 0.000 1.147 128 Y CA -0.180 57.971 58.100 0.086 0.000 1.274 128 Y CB -1.162 37.348 38.460 0.084 0.000 1.143 128 Y HN 0.054 nan 8.280 nan 0.000 0.527 129 T N -5.202 109.491 114.554 0.232 0.000 3.069 129 T HA 0.337 4.687 4.350 -0.001 0.000 0.252 129 T C 1.663 176.405 174.700 0.069 0.000 1.053 129 T CA 0.491 62.655 62.100 0.107 0.000 0.964 129 T CB 0.158 68.973 68.868 -0.088 0.000 1.005 129 T HN 0.367 nan 8.240 nan 0.000 0.532 130 G N 1.658 110.506 108.800 0.080 0.000 2.141 130 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 130 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 130 G C -0.121 174.793 174.900 0.025 0.000 0.982 130 G CA -0.123 45.005 45.100 0.046 0.000 0.662 130 G HN 0.697 nan 8.290 nan 0.000 0.527 131 N N 1.181 119.895 118.700 0.023 0.000 2.422 131 N HA 0.575 5.315 4.740 -0.001 0.000 0.264 131 N C 0.701 176.221 175.510 0.016 0.000 1.063 131 N CA 1.564 54.620 53.050 0.010 0.000 0.959 131 N CB 0.946 39.436 38.487 0.004 0.000 1.087 131 N HN 1.260 nan 8.380 nan 0.000 0.483 132 G N 0.993 109.799 108.800 0.011 0.000 2.373 132 G HA2 0.441 4.401 3.960 -0.001 0.000 0.250 132 G HA3 0.441 4.401 3.960 -0.001 0.000 0.250 132 G C -0.779 174.127 174.900 0.009 0.000 1.304 132 G CA -0.036 45.071 45.100 0.012 0.000 0.948 132 G HN 0.855 nan 8.290 nan 0.000 0.474 133 G N -1.819 106.987 108.800 0.010 0.000 2.317 133 G HA2 0.812 4.771 3.960 -0.001 0.000 0.293 133 G HA3 0.812 4.771 3.960 -0.001 0.000 0.293 133 G C -0.974 173.931 174.900 0.009 0.000 1.287 133 G CA 1.046 46.151 45.100 0.008 0.000 0.850 133 G HN 2.387 nan 8.290 nan 0.000 0.515 134 A N -0.790 122.034 122.820 0.007 0.000 2.587 134 A HA 0.936 5.256 4.320 -0.001 0.000 0.293 134 A C -0.716 176.871 177.584 0.006 0.000 1.087 134 A CA -0.194 51.848 52.037 0.007 0.000 0.692 134 A CB 1.368 20.373 19.000 0.007 0.000 1.291 134 A HN 2.093 nan 8.150 nan 0.000 0.407 135 I N -2.519 118.054 120.570 0.006 0.000 2.865 135 I HA 0.766 4.935 4.170 -0.001 0.000 0.302 135 I C 0.198 176.318 176.117 0.005 0.000 1.140 135 I CA -1.149 60.154 61.300 0.005 0.000 1.021 135 I CB 2.104 40.107 38.000 0.005 0.000 1.233 135 I HN 0.817 nan 8.210 nan 0.000 0.427 136 R N 1.433 121.936 120.500 0.005 0.000 3.531 136 R HA -0.092 4.247 4.340 -0.001 0.000 0.280 136 R C -0.555 175.748 176.300 0.005 0.000 1.130 136 R CA 0.307 56.410 56.100 0.005 0.000 0.757 136 R CB -2.224 28.079 30.300 0.005 0.000 1.218 136 R HN 0.543 nan 8.270 nan 0.000 0.454 137 V N 0.426 120.343 119.914 0.005 0.000 2.694 137 V HA 0.184 4.304 4.120 -0.001 0.000 0.306 137 V C 1.839 177.936 176.094 0.005 0.000 1.054 137 V CA 1.749 64.052 62.300 0.005 0.000 1.161 137 V CB 1.209 33.035 31.823 0.005 0.000 0.916 137 V HN 0.791 nan 8.190 nan 0.000 0.490 138 G N 3.324 112.127 108.800 0.005 0.000 2.143 138 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.249 138 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.249 138 G C 0.219 175.122 174.900 0.004 0.000 0.981 138 G CA 0.368 45.470 45.100 0.005 0.000 0.665 138 G HN 1.296 nan 8.290 nan 0.000 0.528 139 T N -3.502 111.055 114.554 0.005 0.000 2.926 139 T HA 0.731 5.081 4.350 -0.001 0.000 0.289 139 T C -1.451 173.252 174.700 0.005 0.000 1.054 139 T CA -1.037 61.066 62.100 0.005 0.000 1.015 139 T CB 2.577 71.448 68.868 0.004 0.000 1.167 139 T HN -0.132 nan 8.240 nan 0.000 0.526 140 P HA 0.054 nan 4.420 nan 0.000 0.228 140 P C 0.675 177.979 177.300 0.005 0.000 1.151 140 P CA 0.572 63.675 63.100 0.005 0.000 0.770 140 P CB -0.025 31.677 31.700 0.005 0.000 0.786 141 N N -0.461 118.243 118.700 0.005 0.000 2.270 141 N HA 0.000 4.740 4.740 -0.001 0.000 0.198 141 N C 0.465 175.979 175.510 0.006 0.000 1.117 141 N CA 0.062 53.116 53.050 0.006 0.000 0.845 141 N CB 0.147 38.637 38.487 0.005 0.000 0.980 141 N HN 0.367 nan 8.380 nan 0.000 0.486 142 E N 1.122 121.325 120.200 0.006 0.000 2.452 142 E HA 0.104 4.454 4.350 -0.001 0.000 0.261 142 E C -0.867 175.737 176.600 0.008 0.000 0.987 142 E CA 0.168 56.572 56.400 0.007 0.000 0.926 142 E CB 0.688 30.392 29.700 0.007 0.000 0.934 142 E HN -0.204 nan 8.360 nan 0.000 0.452 143 V N 3.049 122.968 119.914 0.008 0.000 2.638 143 V HA 0.638 4.758 4.120 -0.001 0.000 0.306 143 V C -0.594 175.506 176.094 0.010 0.000 1.052 143 V CA -0.646 61.659 62.300 0.010 0.000 0.885 143 V CB 1.568 33.397 31.823 0.009 0.000 0.999 143 V HN 0.784 nan 8.190 nan 0.000 0.424 144 A N 2.982 125.809 122.820 0.012 0.000 2.343 144 A HA 0.904 5.224 4.320 -0.001 0.000 0.316 144 A C -0.075 177.519 177.584 0.016 0.000 1.104 144 A CA -0.440 51.605 52.037 0.013 0.000 0.768 144 A CB 1.596 20.604 19.000 0.013 0.000 1.213 144 A HN 0.969 nan 8.150 nan 0.000 0.456 145 T N 0.038 114.601 114.554 0.016 0.000 2.856 145 T HA 0.740 5.090 4.350 -0.001 0.000 0.283 145 T C -0.909 173.805 174.700 0.022 0.000 1.008 145 T CA -0.700 61.411 62.100 0.019 0.000 0.997 145 T CB 1.623 70.501 68.868 0.016 0.000 0.992 145 T HN 0.509 nan 8.240 nan 0.000 0.454 146 E N 2.185 122.402 120.200 0.028 0.000 2.210 146 E HA 0.533 4.882 4.350 -0.001 0.000 0.266 146 E C -0.993 175.627 176.600 0.034 0.000 0.883 146 E CA -0.786 55.635 56.400 0.035 0.000 0.761 146 E CB 2.474 32.201 29.700 0.045 0.000 1.156 146 E HN 0.568 nan 8.360 nan 0.000 0.412 147 V N 1.664 121.598 119.914 0.032 0.000 2.448 147 V HA 0.300 4.419 4.120 -0.001 0.000 0.295 147 V C 0.124 176.238 176.094 0.033 0.000 1.025 147 V CA -0.702 61.615 62.300 0.029 0.000 0.859 147 V CB 1.810 33.642 31.823 0.016 0.000 0.988 147 V HN 0.570 nan 8.190 nan 0.000 0.431 148 S N 4.226 119.948 115.700 0.037 0.000 2.422 148 S HA 0.614 5.083 4.470 -0.001 0.000 0.308 148 S C -0.588 174.043 174.600 0.052 0.000 1.097 148 S CA -0.439 57.785 58.200 0.040 0.000 1.099 148 S CB 0.878 64.095 63.200 0.029 0.000 0.976 148 S HN 0.497 nan 8.310 nan 0.000 0.471 149 V N 7.057 126.998 119.914 0.045 0.000 2.394 149 V HA 0.508 4.628 4.120 -0.001 0.000 0.282 149 V C -0.074 176.063 176.094 0.072 0.000 1.031 149 V CA -0.824 61.502 62.300 0.043 0.000 0.881 149 V CB 1.351 33.182 31.823 0.014 0.000 0.982 149 V HN 0.838 nan 8.190 nan 0.000 0.451 150 N N 2.631 121.381 118.700 0.083 0.000 2.258 150 N HA 0.639 5.379 4.740 -0.001 0.000 0.299 150 N C -0.679 174.857 175.510 0.044 0.000 1.047 150 N CA -0.472 52.638 53.050 0.100 0.000 0.814 150 N CB 2.822 41.413 38.487 0.173 0.000 1.413 150 N HN 0.771 nan 8.380 nan 0.000 0.478 151 T N -2.747 111.817 114.554 0.016 0.000 2.893 151 T HA 0.537 4.886 4.350 -0.001 0.000 0.293 151 T C 1.043 175.714 174.700 -0.049 0.000 1.027 151 T CA -0.719 61.386 62.100 0.009 0.000 0.988 151 T CB 1.928 70.840 68.868 0.074 0.000 1.043 151 T HN 0.430 nan 8.240 nan 0.000 0.461 152 A N 2.370 125.165 122.820 -0.041 0.000 1.927 152 A HA -0.030 4.289 4.320 -0.001 0.000 0.220 152 A C 1.794 179.358 177.584 -0.033 0.000 1.185 152 A CA 1.907 53.905 52.037 -0.065 0.000 0.639 152 A CB -1.250 17.730 19.000 -0.033 0.000 0.820 152 A HN 0.950 nan 8.150 nan 0.000 0.451 153 F N 0.984 120.872 119.950 -0.104 0.000 2.043 153 F HA -0.154 4.372 4.527 -0.001 0.000 0.297 153 F C 2.339 178.064 175.800 -0.125 0.000 1.121 153 F CA 1.975 59.915 58.000 -0.100 0.000 1.199 153 F CB -0.899 38.052 39.000 -0.082 0.000 0.968 153 F HN 0.191 nan 8.300 nan 0.000 0.478 154 G N -0.326 108.397 108.800 -0.128 0.000 2.414 154 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 154 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 154 G C 1.748 176.492 174.900 -0.260 0.000 1.188 154 G CA 1.151 46.120 45.100 -0.218 0.000 0.783 154 G HN 0.360 nan 8.290 nan 0.000 0.537 155 V N 0.690 120.411 119.914 -0.320 0.000 2.295 155 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 155 V C 2.786 178.643 176.094 -0.395 0.000 1.049 155 V CA 2.153 64.108 62.300 -0.575 0.000 1.024 155 V CB -0.545 30.710 31.823 -0.947 0.000 0.648 155 V HN 0.333 nan 8.190 nan 0.000 0.447 156 R N -0.008 120.324 120.500 -0.281 0.000 2.080 156 R HA -0.202 4.138 4.340 -0.001 0.000 0.236 156 R C 2.603 178.819 176.300 -0.139 0.000 1.137 156 R CA 2.004 57.999 56.100 -0.175 0.000 0.943 156 R CB -0.278 29.945 30.300 -0.129 0.000 0.846 156 R HN 0.416 nan 8.270 nan 0.000 0.431 157 R N -0.477 119.881 120.500 -0.237 0.000 2.133 157 R HA -0.165 4.175 4.340 -0.001 0.000 0.247 157 R C 2.181 178.483 176.300 0.003 0.000 1.151 157 R CA 1.812 57.805 56.100 -0.178 0.000 0.971 157 R CB -0.245 29.770 30.300 -0.474 0.000 0.866 157 R HN 0.173 nan 8.270 nan 0.000 0.447 158 V N -0.440 119.482 119.914 0.014 0.000 2.535 158 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 158 V C 2.179 178.347 176.094 0.123 0.000 1.045 158 V CA 1.104 63.479 62.300 0.125 0.000 1.058 158 V CB 0.015 31.950 31.823 0.188 0.000 0.689 158 V HN 0.091 nan 8.190 nan 0.000 0.461 159 V N 0.720 120.686 119.914 0.087 0.000 2.295 159 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 159 V C 2.782 178.997 176.094 0.201 0.000 1.049 159 V CA 2.071 64.462 62.300 0.151 0.000 1.024 159 V CB -1.181 30.730 31.823 0.146 0.000 0.648 159 V HN 0.536 nan 8.190 nan 0.000 0.447 160 A N 0.318 123.225 122.820 0.145 0.000 1.892 160 A HA -0.363 3.957 4.320 -0.001 0.000 0.218 160 A C 2.055 179.719 177.584 0.132 0.000 1.188 160 A CA 2.513 54.637 52.037 0.144 0.000 0.631 160 A CB -0.888 18.173 19.000 0.101 0.000 0.822 160 A HN 0.650 nan 8.150 nan 0.000 0.447 161 D N -0.584 119.886 120.400 0.117 0.000 2.123 161 D HA -0.053 4.587 4.640 -0.001 0.000 0.196 161 D C 1.996 178.342 176.300 0.078 0.000 0.992 161 D CA 1.754 55.821 54.000 0.112 0.000 0.833 161 D CB -0.184 40.688 40.800 0.121 0.000 0.954 161 D HN 0.368 nan 8.370 nan 0.000 0.455 162 A N -0.657 122.193 122.820 0.050 0.000 1.902 162 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 162 A C 2.048 179.555 177.584 -0.129 0.000 1.181 162 A CA 0.954 52.972 52.037 -0.032 0.000 0.623 162 A CB -1.130 17.832 19.000 -0.063 0.000 0.818 162 A HN 0.349 nan 8.150 nan 0.000 0.443 163 F N 0.360 120.176 119.950 -0.222 0.000 2.161 163 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 163 F C 2.562 178.116 175.800 -0.410 0.000 1.089 163 F CA 1.711 59.399 58.000 -0.519 0.000 1.282 163 F CB -0.056 38.281 39.000 -1.105 0.000 1.010 163 F HN 0.217 nan 8.300 nan 0.000 0.485 164 E N 0.097 120.305 120.200 0.014 0.000 2.072 164 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 164 E C 2.396 179.071 176.600 0.124 0.000 0.985 164 E CA 0.953 57.456 56.400 0.171 0.000 0.801 164 E CB -0.265 29.544 29.700 0.182 0.000 0.750 164 E HN 0.406 nan 8.360 nan 0.000 0.452 165 R N 0.336 120.881 120.500 0.075 0.000 2.091 165 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 165 R C 2.358 178.692 176.300 0.056 0.000 1.136 165 R CA 1.257 57.396 56.100 0.064 0.000 0.959 165 R CB -0.313 30.017 30.300 0.051 0.000 0.856 165 R HN 0.087 nan 8.270 nan 0.000 0.437 166 A N 1.361 124.193 122.820 0.021 0.000 1.877 166 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 166 A C 2.138 179.780 177.584 0.097 0.000 1.186 166 A CA 1.532 53.585 52.037 0.028 0.000 0.620 166 A CB -0.546 18.413 19.000 -0.070 0.000 0.822 166 A HN 0.298 nan 8.150 nan 0.000 0.443 167 R N -0.300 120.295 120.500 0.158 0.000 2.105 167 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 167 R C 2.016 178.394 176.300 0.131 0.000 1.135 167 R CA 1.797 58.019 56.100 0.203 0.000 0.967 167 R CB -0.248 30.250 30.300 0.331 0.000 0.861 167 R HN 0.489 nan 8.270 nan 0.000 0.442 168 R N -0.616 119.949 120.500 0.108 0.000 2.299 168 R HA 0.071 4.411 4.340 -0.001 0.000 0.197 168 R C 1.377 177.712 176.300 0.059 0.000 0.971 168 R CA 0.530 56.672 56.100 0.072 0.000 1.030 168 R CB 0.243 30.578 30.300 0.058 0.000 0.932 168 R HN 0.245 nan 8.270 nan 0.000 0.477 169 R N -0.288 120.253 120.500 0.068 0.000 2.051 169 R HA 0.300 4.640 4.340 -0.001 0.000 0.121 169 R C 1.043 177.382 176.300 0.065 0.000 1.832 169 R CA -0.417 55.720 56.100 0.062 0.000 1.595 169 R CB 0.214 30.554 30.300 0.067 0.000 1.315 169 R HN -0.077 nan 8.270 nan 0.000 0.472 170 R N 1.325 121.870 120.500 0.075 0.000 2.507 170 R HA 0.219 4.559 4.340 -0.001 0.000 0.298 170 R C -0.470 175.890 176.300 0.099 0.000 0.999 170 R CA -0.013 56.132 56.100 0.075 0.000 1.082 170 R CB 0.475 30.812 30.300 0.062 0.000 1.246 170 R HN 0.353 nan 8.270 nan 0.000 0.553 171 K N 1.184 121.648 120.400 0.107 0.000 3.071 171 K HA -0.219 4.101 4.320 -0.001 0.000 0.265 171 K C -0.599 176.084 176.600 0.139 0.000 1.060 171 K CA 0.847 57.206 56.287 0.121 0.000 0.767 171 K CB -1.538 31.033 32.500 0.119 0.000 1.241 171 K HN 0.414 nan 8.250 nan 0.000 0.486 172 H N 0.284 119.366 119.070 0.020 0.000 2.689 172 H HA 0.446 5.002 4.556 -0.001 0.000 0.346 172 H C -1.545 173.758 175.328 -0.042 0.000 1.037 172 H CA -0.906 55.141 56.048 -0.003 0.000 1.234 172 H CB 1.417 31.174 29.762 -0.008 0.000 1.572 172 H HN 0.105 nan 8.280 nan 0.000 0.524 173 L N 4.559 125.520 121.223 -0.436 0.000 2.341 173 L HA 0.405 4.744 4.340 -0.001 0.000 0.278 173 L C -0.758 175.902 176.870 -0.350 0.000 1.005 173 L CA -0.180 54.449 54.840 -0.350 0.000 0.818 173 L CB 1.988 43.700 42.059 -0.579 0.000 1.259 173 L HN 0.580 nan 8.230 nan 0.000 0.418 174 T N 5.881 120.362 114.554 -0.121 0.000 2.791 174 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 174 T C -0.658 174.002 174.700 -0.066 0.000 0.999 174 T CA -0.274 61.803 62.100 -0.037 0.000 0.952 174 T CB 0.918 69.876 68.868 0.150 0.000 0.938 174 T HN 0.529 nan 8.240 nan 0.000 0.444 175 L N 5.550 126.756 121.223 -0.029 0.000 2.331 175 L HA 0.608 4.948 4.340 -0.001 0.000 0.278 175 L C -0.807 175.994 176.870 -0.115 0.000 1.106 175 L CA -0.020 54.837 54.840 0.028 0.000 0.824 175 L CB 0.572 42.769 42.059 0.230 0.000 1.142 175 L HN 0.406 nan 8.230 nan 0.000 0.443 176 V N 6.144 125.964 119.914 -0.156 0.000 2.448 176 V HA 0.582 4.702 4.120 -0.001 0.000 0.295 176 V C -0.149 175.854 176.094 -0.151 0.000 1.025 176 V CA -0.497 61.632 62.300 -0.284 0.000 0.859 176 V CB 1.010 32.655 31.823 -0.296 0.000 0.988 176 V HN 0.944 nan 8.190 nan 0.000 0.431 177 H N 3.866 122.816 119.070 -0.201 0.000 3.754 177 H HA 0.540 5.095 4.556 -0.000 0.000 0.335 177 H C -1.252 174.048 175.328 -0.046 0.000 1.601 177 H CA -0.703 55.337 56.048 -0.015 0.000 1.145 177 H CB 1.961 31.839 29.762 0.193 0.000 1.638 177 H HN 0.456 nan 8.280 nan 0.000 0.765 178 K N 1.105 121.768 120.400 0.439 0.000 3.200 178 K HA 0.168 4.487 4.320 -0.001 0.000 0.179 178 K C 0.240 177.033 176.600 0.322 0.000 1.153 178 K CA 0.529 56.943 56.287 0.211 0.000 0.836 178 K CB -0.169 32.296 32.500 -0.058 0.000 1.051 178 K HN 0.598 nan 8.250 nan 0.000 0.594 179 T N -1.730 113.077 114.554 0.422 0.000 3.035 179 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 179 T C 1.334 176.079 174.700 0.075 0.000 1.109 179 T CA 1.228 63.448 62.100 0.200 0.000 1.119 179 T CB -0.286 68.599 68.868 0.029 0.000 0.900 179 T HN 0.418 nan 8.240 nan 0.000 0.503 180 N N 0.932 119.660 118.700 0.047 0.000 2.457 180 N HA 0.034 4.774 4.740 -0.001 0.000 0.180 180 N C 1.520 176.994 175.510 -0.060 0.000 1.050 180 N CA 0.462 53.496 53.050 -0.026 0.000 0.906 180 N CB 0.004 38.464 38.487 -0.046 0.000 0.968 180 N HN 0.421 nan 8.380 nan 0.000 0.445 181 V N -0.227 119.659 119.914 -0.047 0.000 3.250 181 V HA 0.317 4.436 4.120 -0.001 0.000 0.240 181 V C 0.242 176.345 176.094 0.015 0.000 1.275 181 V CA -0.031 62.253 62.300 -0.027 0.000 1.206 181 V CB 0.257 32.058 31.823 -0.036 0.000 0.976 181 V HN 0.095 nan 8.190 nan 0.000 0.467 182 L N 2.061 123.336 121.223 0.087 0.000 2.397 182 L HA 0.273 4.613 4.340 -0.001 0.000 0.263 182 L C 1.654 178.548 176.870 0.040 0.000 1.136 182 L CA 0.414 55.333 54.840 0.131 0.000 1.019 182 L CB 0.753 42.988 42.059 0.293 0.000 1.352 182 L HN 0.341 nan 8.230 nan 0.000 0.420 183 T N -2.659 111.783 114.554 -0.186 0.000 2.985 183 T HA -0.049 4.300 4.350 -0.001 0.000 0.266 183 T C 1.416 175.889 174.700 -0.378 0.000 1.076 183 T CA 0.787 62.676 62.100 -0.352 0.000 1.135 183 T CB -0.161 68.361 68.868 -0.576 0.000 0.890 183 T HN 0.264 nan 8.240 nan 0.000 0.480 184 F N 2.466 122.452 119.950 0.060 0.000 2.094 184 F HA 0.431 4.958 4.527 -0.001 0.000 0.291 184 F C 3.065 178.904 175.800 0.064 0.000 1.109 184 F CA 0.378 58.409 58.000 0.051 0.000 1.221 184 F CB -1.357 37.671 39.000 0.046 0.000 1.014 184 F HN 0.217 nan 8.300 nan 0.000 0.473 185 A N 0.752 123.742 122.820 0.283 0.000 1.908 185 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 185 A C 2.531 180.188 177.584 0.122 0.000 1.181 185 A CA 2.033 54.232 52.037 0.269 0.000 0.627 185 A CB -1.682 17.543 19.000 0.376 0.000 0.818 185 A HN 0.435 nan 8.150 nan 0.000 0.445 186 G N -0.717 108.068 108.800 -0.026 0.000 2.421 186 G HA2 0.012 3.972 3.960 -0.001 0.000 0.216 186 G HA3 0.012 3.972 3.960 -0.001 0.000 0.216 186 G C 1.544 176.398 174.900 -0.076 0.000 1.171 186 G CA 1.261 46.218 45.100 -0.239 0.000 0.775 186 G HN 0.747 nan 8.290 nan 0.000 0.543 187 G N 0.657 109.440 108.800 -0.028 0.000 2.432 187 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.219 187 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.219 187 G C 1.741 176.650 174.900 0.015 0.000 1.135 187 G CA 1.014 46.106 45.100 -0.014 0.000 0.767 187 G HN 0.426 nan 8.290 nan 0.000 0.550 188 L N -0.735 120.507 121.223 0.033 0.000 2.046 188 L HA 0.075 4.415 4.340 -0.001 0.000 0.208 188 L C 2.450 179.281 176.870 -0.065 0.000 1.077 188 L CA 1.546 56.372 54.840 -0.023 0.000 0.747 188 L CB -0.577 41.454 42.059 -0.047 0.000 0.896 188 L HN 0.375 nan 8.230 nan 0.000 0.432 189 W N -0.452 120.798 121.300 -0.083 0.000 2.379 189 W HA -0.098 4.561 4.660 -0.001 0.000 0.307 189 W C 2.484 178.993 176.519 -0.017 0.000 1.200 189 W CA 1.383 58.696 57.345 -0.053 0.000 1.297 189 W CB -0.390 28.989 29.460 -0.136 0.000 1.140 189 W HN 0.066 nan 8.180 nan 0.000 0.507 190 L N -0.017 121.302 121.223 0.160 0.000 1.990 190 L HA -0.287 4.053 4.340 -0.001 0.000 0.213 190 L C 2.551 179.457 176.870 0.061 0.000 1.072 190 L CA 1.669 56.552 54.840 0.071 0.000 0.755 190 L CB -0.753 41.277 42.059 -0.048 0.000 0.889 190 L HN -0.042 nan 8.230 nan 0.000 0.432 191 R N -1.175 119.342 120.500 0.027 0.000 2.115 191 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 191 R C 2.204 178.514 176.300 0.016 0.000 1.111 191 R CA 1.677 57.785 56.100 0.014 0.000 0.976 191 R CB -0.434 29.864 30.300 -0.002 0.000 0.870 191 R HN 0.379 nan 8.270 nan 0.000 0.445 192 T N 0.404 114.960 114.554 0.004 0.000 2.812 192 T HA -0.066 4.284 4.350 -0.001 0.000 0.264 192 T C 1.953 176.696 174.700 0.071 0.000 1.042 192 T CA 1.034 63.125 62.100 -0.015 0.000 1.140 192 T CB -0.067 68.723 68.868 -0.130 0.000 0.870 192 T HN -0.016 nan 8.240 nan 0.000 0.445 193 V N 2.077 122.083 119.914 0.153 0.000 2.343 193 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 193 V C 2.361 178.600 176.094 0.241 0.000 1.051 193 V CA 1.663 64.139 62.300 0.293 0.000 1.036 193 V CB -0.520 31.475 31.823 0.287 0.000 0.654 193 V HN 0.415 nan 8.190 nan 0.000 0.451 194 D N -0.166 120.315 120.400 0.135 0.000 2.117 194 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 194 D C 2.238 178.554 176.300 0.027 0.000 0.987 194 D CA 1.347 55.395 54.000 0.082 0.000 0.829 194 D CB -0.070 40.760 40.800 0.050 0.000 0.961 194 D HN 0.565 nan 8.370 nan 0.000 0.460 195 E N -0.011 120.195 120.200 0.011 0.000 2.072 195 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 195 E C 2.289 178.855 176.600 -0.058 0.000 0.982 195 E CA 0.377 56.765 56.400 -0.019 0.000 0.803 195 E CB 0.238 29.928 29.700 -0.015 0.000 0.755 195 E HN 0.050 nan 8.360 nan 0.000 0.453 196 V N 0.814 120.684 119.914 -0.074 0.000 2.427 196 V HA -0.151 3.969 4.120 -0.001 0.000 0.248 196 V C 2.353 178.179 176.094 -0.447 0.000 1.051 196 V CA 1.811 64.005 62.300 -0.177 0.000 1.048 196 V CB -0.941 30.821 31.823 -0.102 0.000 0.666 196 V HN 0.406 nan 8.190 nan 0.000 0.456 197 G N -0.189 108.307 108.800 -0.506 0.000 2.475 197 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 197 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 197 G C 1.385 176.181 174.900 -0.173 0.000 1.125 197 G CA 0.987 45.796 45.100 -0.485 0.000 0.755 197 G HN 0.595 nan 8.290 nan 0.000 0.565 198 E N -0.518 119.617 120.200 -0.108 0.000 2.130 198 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 198 E C 2.215 178.762 176.600 -0.089 0.000 0.998 198 E CA 1.138 57.497 56.400 -0.067 0.000 0.806 198 E CB -0.253 29.415 29.700 -0.054 0.000 0.738 198 E HN 0.473 nan 8.360 nan 0.000 0.459 199 C N -0.134 119.094 119.300 -0.119 0.000 2.576 199 C HA 0.009 4.468 4.460 -0.001 0.000 0.267 199 C C 0.383 175.120 174.990 -0.422 0.000 1.364 199 C CA -0.113 58.770 59.018 -0.225 0.000 1.723 199 C CB -1.287 26.309 27.740 -0.240 0.000 1.778 199 C HN 0.302 nan 8.230 nan 0.000 0.572 200 Y N 0.298 120.478 120.300 -0.201 0.000 2.470 200 Y HA 0.237 4.787 4.550 -0.000 0.000 0.352 200 Y C -1.511 174.378 175.900 -0.019 0.000 0.967 200 Y CA -1.578 56.462 58.100 -0.099 0.000 1.121 200 Y CB 0.285 38.684 38.460 -0.102 0.000 1.149 200 Y HN 0.151 nan 8.280 nan 0.000 0.641 201 P HA -0.161 nan 4.420 nan 0.000 0.228 201 P C 0.681 178.032 177.300 0.086 0.000 1.151 201 P CA 1.453 64.587 63.100 0.058 0.000 0.770 201 P CB 0.392 32.100 31.700 0.013 0.000 0.786 202 D N -0.298 120.167 120.400 0.108 0.000 2.289 202 D HA -0.033 4.607 4.640 -0.001 0.000 0.207 202 D C 0.644 177.036 176.300 0.153 0.000 0.966 202 D CA 0.286 54.354 54.000 0.114 0.000 0.868 202 D CB -0.663 40.200 40.800 0.104 0.000 0.943 202 D HN 0.026 nan 8.370 nan 0.000 0.514 203 V N 1.641 121.692 119.914 0.227 0.000 2.432 203 V HA 0.083 4.203 4.120 -0.001 0.000 0.271 203 V C 0.408 176.591 176.094 0.149 0.000 1.046 203 V CA -0.743 61.687 62.300 0.216 0.000 0.945 203 V CB 0.824 32.855 31.823 0.346 0.000 0.992 203 V HN 0.117 nan 8.190 nan 0.000 0.471 204 E N 4.461 124.704 120.200 0.072 0.000 2.360 204 E HA 0.351 4.700 4.350 -0.001 0.000 0.269 204 E C -1.115 175.373 176.600 -0.187 0.000 1.022 204 E CA -0.266 56.135 56.400 0.002 0.000 0.887 204 E CB 1.158 30.906 29.700 0.080 0.000 0.990 204 E HN 0.483 nan 8.360 nan 0.000 0.426 205 V N 3.679 123.518 119.914 -0.126 0.000 2.487 205 V HA 0.687 4.807 4.120 -0.001 0.000 0.298 205 V C -0.135 175.882 176.094 -0.129 0.000 1.028 205 V CA -0.418 61.785 62.300 -0.162 0.000 0.860 205 V CB 1.195 33.043 31.823 0.041 0.000 0.991 205 V HN 0.860 nan 8.190 nan 0.000 0.427 206 A N 4.061 126.778 122.820 -0.171 0.000 2.387 206 A HA 0.933 5.252 4.320 -0.001 0.000 0.303 206 A C -1.760 175.859 177.584 0.057 0.000 1.145 206 A CA -0.632 51.394 52.037 -0.017 0.000 0.801 206 A CB 1.735 20.755 19.000 0.034 0.000 1.342 206 A HN 0.925 nan 8.150 nan 0.000 0.440 207 Y N 0.090 120.372 120.300 -0.030 0.000 2.406 207 Y HA 0.583 5.133 4.550 -0.001 0.000 0.340 207 Y C -0.605 175.258 175.900 -0.061 0.000 0.975 207 Y CA -0.354 57.723 58.100 -0.039 0.000 1.056 207 Y CB 1.717 40.148 38.460 -0.049 0.000 1.210 207 Y HN 0.719 nan 8.280 nan 0.000 0.448 208 Q N 4.415 123.620 119.800 -0.993 0.000 2.372 208 Q HA 0.314 4.654 4.340 -0.001 0.000 0.273 208 Q C -1.188 174.172 176.000 -1.068 0.000 1.078 208 Q CA -1.237 54.095 55.803 -0.786 0.000 0.806 208 Q CB 2.099 30.679 28.738 -0.262 0.000 1.332 208 Q HN 0.671 nan 8.270 nan 0.000 0.435 209 H N 1.033 119.814 119.070 -0.481 0.000 2.871 209 H HA -0.055 4.501 4.556 -0.001 0.000 0.355 209 H C 1.163 176.281 175.328 -0.349 0.000 1.092 209 H CA 0.062 55.932 56.048 -0.295 0.000 1.420 209 H CB 1.019 30.724 29.762 -0.096 0.000 1.400 209 H HN 0.504 nan 8.280 nan 0.000 0.604 210 V N 2.370 122.080 119.914 -0.340 0.000 2.392 210 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 210 V C 1.789 177.731 176.094 -0.254 0.000 1.059 210 V CA 2.520 64.554 62.300 -0.443 0.000 1.051 210 V CB -0.307 30.972 31.823 -0.907 0.000 0.658 210 V HN 0.871 nan 8.190 nan 0.000 0.455 211 D N 0.844 121.130 120.400 -0.191 0.000 2.117 211 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 211 D C 2.070 178.311 176.300 -0.097 0.000 0.987 211 D CA 1.794 55.723 54.000 -0.119 0.000 0.829 211 D CB -0.784 39.961 40.800 -0.093 0.000 0.961 211 D HN 0.527 nan 8.370 nan 0.000 0.460 212 A N 1.122 123.897 122.820 -0.075 0.000 1.930 212 A HA 0.171 4.491 4.320 -0.001 0.000 0.217 212 A C 2.456 179.996 177.584 -0.073 0.000 1.175 212 A CA 2.193 54.171 52.037 -0.098 0.000 0.627 212 A CB -0.850 18.120 19.000 -0.050 0.000 0.815 212 A HN 0.375 nan 8.150 nan 0.000 0.443 213 A N -1.151 121.648 122.820 -0.034 0.000 1.930 213 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 213 A C 2.276 179.880 177.584 0.034 0.000 1.175 213 A CA 2.198 54.274 52.037 0.065 0.000 0.627 213 A CB -1.149 17.799 19.000 -0.085 0.000 0.815 213 A HN 0.402 nan 8.150 nan 0.000 0.443 214 T N 0.386 114.908 114.554 -0.054 0.000 2.708 214 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 214 T C 1.787 176.473 174.700 -0.024 0.000 1.037 214 T CA 1.557 63.630 62.100 -0.044 0.000 1.146 214 T CB -0.411 68.418 68.868 -0.065 0.000 0.865 214 T HN 0.444 nan 8.240 nan 0.000 0.435 215 I N 0.245 120.769 120.570 -0.077 0.000 2.127 215 I HA -0.231 3.939 4.170 -0.001 0.000 0.241 215 I C 2.337 178.396 176.117 -0.097 0.000 1.075 215 I CA 1.719 62.945 61.300 -0.123 0.000 1.334 215 I CB -0.511 37.351 38.000 -0.230 0.000 1.040 215 I HN 0.394 nan 8.210 nan 0.000 0.405 216 H N -0.270 118.811 119.070 0.019 0.000 2.387 216 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 216 H C 2.273 177.656 175.328 0.092 0.000 1.099 216 H CA 1.458 57.512 56.048 0.009 0.000 1.315 216 H CB -0.054 29.669 29.762 -0.066 0.000 1.380 216 H HN 0.245 nan 8.280 nan 0.000 0.513 217 M N -0.008 119.772 119.600 0.300 0.000 2.346 217 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 217 M C 0.778 177.174 176.300 0.161 0.000 1.064 217 M CA 1.040 56.492 55.300 0.253 0.000 1.083 217 M CB 0.258 32.933 32.600 0.125 0.000 1.399 217 M HN 0.257 nan 8.290 nan 0.000 0.435 218 I N -1.310 119.321 120.570 0.101 0.000 3.081 218 I HA -0.039 4.130 4.170 -0.001 0.000 0.274 218 I C 2.383 178.530 176.117 0.049 0.000 1.178 218 I CA 1.338 62.675 61.300 0.061 0.000 1.460 218 I CB -1.286 36.729 38.000 0.026 0.000 1.137 218 I HN 0.344 nan 8.210 nan 0.000 0.443 219 T N -3.540 111.044 114.554 0.050 0.000 2.990 219 T HA 0.111 4.461 4.350 -0.001 0.000 0.249 219 T C 0.773 175.499 174.700 0.044 0.000 1.039 219 T CA 0.275 62.397 62.100 0.038 0.000 1.036 219 T CB 0.450 69.329 68.868 0.018 0.000 0.994 219 T HN 0.036 nan 8.240 nan 0.000 0.489 220 D N 1.449 121.882 120.400 0.054 0.000 3.216 220 D HA 0.271 4.911 4.640 -0.001 0.000 0.348 220 D C -2.014 174.229 176.300 -0.096 0.000 1.407 220 D CA -1.539 52.443 54.000 -0.030 0.000 0.744 220 D CB 0.935 41.709 40.800 -0.043 0.000 1.264 220 D HN 0.089 nan 8.370 nan 0.000 0.543 221 P HA -0.009 nan 4.420 nan 0.000 0.225 221 P C 1.506 178.845 177.300 0.065 0.000 1.148 221 P CA 0.621 63.799 63.100 0.129 0.000 0.779 221 P CB 0.128 31.984 31.700 0.260 0.000 0.780 222 G N 1.480 110.266 108.800 -0.024 0.000 2.559 222 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 222 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 222 G C 1.652 176.444 174.900 -0.180 0.000 1.126 222 G CA 0.167 45.237 45.100 -0.050 0.000 0.778 222 G HN 0.405 nan 8.290 nan 0.000 0.543 223 R N -0.955 119.311 120.500 -0.389 0.000 2.235 223 R HA 0.136 4.475 4.340 -0.001 0.000 0.213 223 R C -0.110 175.807 176.300 -0.639 0.000 1.059 223 R CA 0.020 55.765 56.100 -0.590 0.000 0.997 223 R CB -0.288 29.529 30.300 -0.805 0.000 0.884 223 R HN 0.202 nan 8.270 nan 0.000 0.462 224 F N 1.229 121.015 119.950 -0.273 0.000 2.394 224 F HA 0.219 4.746 4.527 -0.000 0.000 0.340 224 F C 0.930 176.688 175.800 -0.070 0.000 1.105 224 F CA -1.119 56.719 58.000 -0.270 0.000 1.124 224 F CB 1.465 40.060 39.000 -0.675 0.000 1.145 224 F HN -0.075 nan 8.300 nan 0.000 0.505 225 D N 1.105 121.639 120.400 0.223 0.000 3.136 225 D HA 0.147 4.787 4.640 -0.001 0.000 0.254 225 D C -0.676 175.750 176.300 0.210 0.000 1.563 225 D CA 0.701 54.822 54.000 0.201 0.000 1.225 225 D CB 0.314 41.209 40.800 0.159 0.000 1.079 225 D HN 0.104 nan 8.370 nan 0.000 0.314 226 V N 2.035 122.041 119.914 0.153 0.000 2.435 226 V HA 0.432 4.552 4.120 -0.001 0.000 0.290 226 V C -0.006 176.108 176.094 0.033 0.000 1.030 226 V CA -0.661 61.687 62.300 0.081 0.000 0.881 226 V CB 1.653 33.478 31.823 0.003 0.000 0.983 226 V HN 0.176 nan 8.190 nan 0.000 0.445 227 I N 4.798 125.367 120.570 -0.003 0.000 2.354 227 I HA 0.481 4.651 4.170 -0.001 0.000 0.292 227 I C -0.398 175.681 176.117 -0.063 0.000 0.989 227 I CA -0.644 60.600 61.300 -0.093 0.000 1.188 227 I CB 1.897 39.750 38.000 -0.245 0.000 1.342 227 I HN 0.365 nan 8.210 nan 0.000 0.457 228 V N 6.105 125.982 119.914 -0.062 0.000 2.513 228 V HA 0.715 4.834 4.120 -0.001 0.000 0.299 228 V C -0.299 175.760 176.094 -0.058 0.000 1.035 228 V CA 0.222 62.523 62.300 0.001 0.000 0.889 228 V CB 2.051 33.918 31.823 0.074 0.000 0.988 228 V HN 0.898 nan 8.190 nan 0.000 0.440 229 T N 3.289 117.781 114.554 -0.104 0.000 2.711 229 T HA 0.354 4.704 4.350 -0.001 0.000 0.302 229 T C -1.445 173.012 174.700 -0.404 0.000 1.373 229 T CA -0.218 61.675 62.100 -0.344 0.000 1.000 229 T CB 1.595 70.341 68.868 -0.203 0.000 1.483 229 T HN 0.969 nan 8.240 nan 0.000 0.499 230 D N 1.146 121.214 120.400 -0.553 0.000 2.447 230 D HA 0.242 4.882 4.640 -0.001 0.000 0.265 230 D C 0.998 177.204 176.300 -0.156 0.000 1.250 230 D CA -0.305 53.533 54.000 -0.270 0.000 1.046 230 D CB 0.289 40.897 40.800 -0.319 0.000 1.095 230 D HN 0.415 nan 8.370 nan 0.000 0.555 231 N N -0.636 117.991 118.700 -0.123 0.000 2.106 231 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 231 N C 1.713 176.977 175.510 -0.409 0.000 1.029 231 N CA 0.852 53.816 53.050 -0.143 0.000 0.848 231 N CB -0.475 37.980 38.487 -0.053 0.000 1.007 231 N HN 0.575 nan 8.380 nan 0.000 0.423 232 L N -0.703 120.076 121.223 -0.740 0.000 2.023 232 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 232 L C 1.826 178.435 176.870 -0.434 0.000 1.073 232 L CA 1.111 55.366 54.840 -0.975 0.000 0.745 232 L CB -0.371 41.071 42.059 -1.029 0.000 0.900 232 L HN -0.046 nan 8.230 nan 0.000 0.435 233 F N 0.581 120.334 119.950 -0.327 0.000 2.186 233 F HA -0.029 4.498 4.527 -0.001 0.000 0.299 233 F C 2.549 178.233 175.800 -0.195 0.000 1.090 233 F CA 0.928 58.770 58.000 -0.262 0.000 1.307 233 F CB -1.643 37.151 39.000 -0.344 0.000 1.019 233 F HN 0.133 nan 8.300 nan 0.000 0.489 234 G N -0.699 108.082 108.800 -0.032 0.000 2.432 234 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 234 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 234 G C 1.466 176.370 174.900 0.005 0.000 1.135 234 G CA 1.104 46.188 45.100 -0.026 0.000 0.767 234 G HN 0.278 nan 8.290 nan 0.000 0.550 235 D N 0.623 121.035 120.400 0.019 0.000 2.104 235 D HA -0.086 4.554 4.640 -0.001 0.000 0.194 235 D C 2.530 178.873 176.300 0.071 0.000 0.994 235 D CA 0.687 54.742 54.000 0.092 0.000 0.830 235 D CB -0.185 40.764 40.800 0.248 0.000 0.959 235 D HN 0.387 nan 8.370 nan 0.000 0.452 236 I N 0.318 120.926 120.570 0.063 0.000 2.193 236 I HA -0.174 3.995 4.170 -0.001 0.000 0.240 236 I C 2.442 178.574 176.117 0.025 0.000 1.084 236 I CA 0.807 62.138 61.300 0.052 0.000 1.365 236 I CB -0.338 37.699 38.000 0.062 0.000 1.064 236 I HN 0.082 nan 8.210 nan 0.000 0.410 237 I N -0.458 120.115 120.570 0.006 0.000 2.546 237 I HA -0.168 4.002 4.170 -0.001 0.000 0.255 237 I C 2.445 178.570 176.117 0.014 0.000 1.163 237 I CA 1.704 62.993 61.300 -0.018 0.000 1.457 237 I CB -1.011 36.936 38.000 -0.089 0.000 1.092 237 I HN 0.212 nan 8.210 nan 0.000 0.434 238 T N -1.853 112.712 114.554 0.018 0.000 2.821 238 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 238 T C 1.541 176.251 174.700 0.017 0.000 1.046 238 T CA 1.554 63.666 62.100 0.021 0.000 1.139 238 T CB -0.696 68.178 68.868 0.010 0.000 0.871 238 T HN 0.343 nan 8.240 nan 0.000 0.454 239 D N 1.005 121.417 120.400 0.021 0.000 2.144 239 D HA 0.053 4.693 4.640 -0.001 0.000 0.200 239 D C 1.932 178.247 176.300 0.026 0.000 0.978 239 D CA 0.426 54.438 54.000 0.021 0.000 0.833 239 D CB -0.496 40.319 40.800 0.024 0.000 0.961 239 D HN 0.260 nan 8.370 nan 0.000 0.470 240 L N 0.659 121.901 121.223 0.032 0.000 2.083 240 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 240 L C 2.033 178.944 176.870 0.068 0.000 1.083 240 L CA 1.552 56.417 54.840 0.042 0.000 0.752 240 L CB -0.663 41.416 42.059 0.032 0.000 0.899 240 L HN -0.015 nan 8.230 nan 0.000 0.433 241 A N -0.542 122.331 122.820 0.088 0.000 1.902 241 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 241 A C 2.464 180.044 177.584 -0.007 0.000 1.181 241 A CA 1.870 53.974 52.037 0.111 0.000 0.623 241 A CB -1.180 17.875 19.000 0.091 0.000 0.818 241 A HN 0.556 nan 8.150 nan 0.000 0.443 242 A N -0.061 122.750 122.820 -0.014 0.000 1.877 242 A HA 0.119 4.439 4.320 -0.001 0.000 0.216 242 A C 2.556 180.141 177.584 0.002 0.000 1.186 242 A CA 2.360 54.385 52.037 -0.020 0.000 0.620 242 A CB -1.209 17.788 19.000 -0.005 0.000 0.822 242 A HN 1.151 nan 8.150 nan 0.000 0.443 243 A N -0.032 122.799 122.820 0.018 0.000 1.892 243 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 243 A C 2.356 179.957 177.584 0.029 0.000 1.188 243 A CA 2.717 54.769 52.037 0.025 0.000 0.631 243 A CB -1.431 17.586 19.000 0.028 0.000 0.822 243 A HN 1.286 nan 8.150 nan 0.000 0.447 244 V N -3.691 116.248 119.914 0.041 0.000 2.759 244 V HA -0.145 3.975 4.120 -0.001 0.000 0.256 244 V C 1.810 177.918 176.094 0.023 0.000 1.080 244 V CA 1.750 64.079 62.300 0.049 0.000 1.101 244 V CB -1.401 30.480 31.823 0.096 0.000 0.698 244 V HN 0.508 nan 8.190 nan 0.000 0.477 245 C N 1.708 121.003 119.300 -0.008 0.000 2.614 245 C HA 0.714 5.174 4.460 -0.001 0.000 0.299 245 C C 1.883 176.877 174.990 0.007 0.000 1.293 245 C CA 0.315 59.312 59.018 -0.034 0.000 1.713 245 C CB -1.320 26.355 27.740 -0.109 0.000 1.890 245 C HN 1.027 nan 8.230 nan 0.000 0.602 246 G N -0.011 108.800 108.800 0.019 0.000 2.163 246 G HA2 0.293 4.253 3.960 -0.001 0.000 0.213 246 G HA3 0.293 4.253 3.960 -0.001 0.000 0.213 246 G C 0.336 175.257 174.900 0.035 0.000 0.991 246 G CA -0.143 44.976 45.100 0.031 0.000 0.653 246 G HN 1.581 nan 8.290 nan 0.000 0.518 247 G N -1.206 107.612 108.800 0.031 0.000 2.428 247 G HA2 0.320 4.280 3.960 -0.001 0.000 0.681 247 G HA3 0.320 4.280 3.960 -0.001 0.000 0.681 247 G C 0.744 175.669 174.900 0.041 0.000 1.340 247 G CA 0.150 45.270 45.100 0.034 0.000 0.915 247 G HN 1.637 nan 8.290 nan 0.000 0.645 248 I N -0.880 119.716 120.570 0.043 0.000 2.454 248 I HA 0.132 4.302 4.170 -0.001 0.000 0.254 248 I C 2.152 178.326 176.117 0.096 0.000 1.156 248 I CA 2.086 63.417 61.300 0.051 0.000 1.433 248 I CB -0.257 37.771 38.000 0.047 0.000 1.082 248 I HN 0.811 nan 8.210 nan 0.000 0.432 249 G N 1.722 110.590 108.800 0.113 0.000 2.527 249 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 249 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 249 G C 1.390 176.382 174.900 0.154 0.000 1.117 249 G CA 0.612 45.808 45.100 0.160 0.000 0.759 249 G HN 0.515 nan 8.290 nan 0.000 0.556 250 L N 0.057 121.341 121.223 0.103 0.000 3.014 250 L HA 0.481 4.820 4.340 -0.001 0.000 0.263 250 L C 0.830 177.747 176.870 0.077 0.000 1.207 250 L CA -0.454 54.442 54.840 0.094 0.000 1.017 250 L CB 0.571 42.686 42.059 0.093 0.000 1.360 250 L HN 0.181 nan 8.230 nan 0.000 0.560 251 A N 0.438 123.289 122.820 0.050 0.000 2.337 251 A HA 0.875 5.195 4.320 -0.001 0.000 0.329 251 A C -0.359 177.216 177.584 -0.015 0.000 1.146 251 A CA -0.258 51.788 52.037 0.016 0.000 0.800 251 A CB 1.286 20.284 19.000 -0.003 0.000 1.220 251 A HN 0.149 nan 8.150 nan 0.000 0.472 252 A N 0.693 123.508 122.820 -0.008 0.000 2.384 252 A HA 0.869 5.189 4.320 -0.001 0.000 0.312 252 A C -0.174 177.404 177.584 -0.010 0.000 1.113 252 A CA -0.390 51.638 52.037 -0.014 0.000 0.779 252 A CB 1.537 20.547 19.000 0.017 0.000 1.307 252 A HN 1.493 nan 8.150 nan 0.000 0.436 253 S N -0.389 115.302 115.700 -0.014 0.000 2.547 253 S HA 0.692 5.162 4.470 -0.001 0.000 0.281 253 S C -0.211 174.355 174.600 -0.057 0.000 1.118 253 S CA 0.102 58.276 58.200 -0.044 0.000 0.947 253 S CB 1.354 64.503 63.200 -0.086 0.000 1.053 253 S HN 1.631 nan 8.310 nan 0.000 0.482 254 G N 2.828 111.563 108.800 -0.108 0.000 2.379 254 G HA2 0.478 4.438 3.960 -0.001 0.000 0.327 254 G HA3 0.478 4.438 3.960 -0.001 0.000 0.327 254 G C -1.062 173.540 174.900 -0.498 0.000 1.145 254 G CA -0.616 44.242 45.100 -0.403 0.000 0.905 254 G HN 0.692 nan 8.290 nan 0.000 0.466 255 N N 1.908 120.125 118.700 -0.806 0.000 2.524 255 N HA 0.349 5.089 4.740 -0.001 0.000 0.261 255 N C -1.082 173.808 175.510 -1.033 0.000 0.998 255 N CA -0.190 52.430 53.050 -0.717 0.000 0.915 255 N CB 2.167 40.283 38.487 -0.619 0.000 1.187 255 N HN 0.320 nan 8.380 nan 0.000 0.507 256 I N 1.009 121.204 120.570 -0.625 0.000 2.418 256 I HA 0.115 4.284 4.170 -0.001 0.000 0.287 256 I C -0.354 175.526 176.117 -0.395 0.000 1.008 256 I CA -0.765 60.226 61.300 -0.515 0.000 1.104 256 I CB 2.052 39.842 38.000 -0.350 0.000 1.264 256 I HN 0.228 nan 8.210 nan 0.000 0.438 257 D N 5.662 125.943 120.400 -0.198 0.000 2.411 257 D HA 0.323 4.962 4.640 -0.001 0.000 0.225 257 D C 0.846 177.151 176.300 0.008 0.000 1.156 257 D CA -0.264 53.640 54.000 -0.160 0.000 0.874 257 D CB 1.739 42.615 40.800 0.127 0.000 1.034 257 D HN 0.620 nan 8.370 nan 0.000 0.502 258 A N 2.900 125.714 122.820 -0.009 0.000 2.121 258 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 258 A C 1.958 179.667 177.584 0.209 0.000 1.154 258 A CA 1.581 53.733 52.037 0.190 0.000 0.679 258 A CB -0.659 18.473 19.000 0.221 0.000 0.795 258 A HN 0.637 nan 8.150 nan 0.000 0.458 259 T N -3.377 111.317 114.554 0.233 0.000 3.113 259 T HA -0.018 4.332 4.350 -0.001 0.000 0.263 259 T C 0.941 175.727 174.700 0.144 0.000 1.143 259 T CA 0.652 62.854 62.100 0.170 0.000 1.090 259 T CB -0.494 68.475 68.868 0.168 0.000 0.922 259 T HN 0.623 nan 8.240 nan 0.000 0.521 260 R N -0.457 120.143 120.500 0.166 0.000 3.946 260 R HA -0.231 4.109 4.340 -0.001 0.000 0.329 260 R C 1.495 177.872 176.300 0.128 0.000 1.209 260 R CA 0.492 56.685 56.100 0.155 0.000 0.909 260 R CB -2.337 28.030 30.300 0.111 0.000 1.355 260 R HN 0.587 nan 8.270 nan 0.000 0.539 261 A N 0.404 123.302 122.820 0.130 0.000 1.968 261 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 261 A C 0.810 178.453 177.584 0.098 0.000 1.169 261 A CA 0.899 52.999 52.037 0.105 0.000 0.638 261 A CB 0.087 19.151 19.000 0.107 0.000 0.812 261 A HN 0.343 nan 8.150 nan 0.000 0.446 262 N N -0.362 118.409 118.700 0.118 0.000 2.328 262 N HA 0.406 5.146 4.740 -0.001 0.000 0.299 262 N C -3.163 172.437 175.510 0.150 0.000 1.179 262 N CA -1.529 51.587 53.050 0.110 0.000 0.793 262 N CB 1.540 40.079 38.487 0.087 0.000 1.366 262 N HN 0.044 nan 8.380 nan 0.000 0.493 263 P HA 0.143 nan 4.420 nan 0.000 0.276 263 P C -0.456 176.956 177.300 0.187 0.000 1.230 263 P CA -0.019 63.186 63.100 0.175 0.000 0.776 263 P CB 0.797 32.592 31.700 0.159 0.000 0.888 264 S N 2.762 118.507 115.700 0.076 0.000 2.632 264 S HA 0.528 4.998 4.470 -0.001 0.000 0.271 264 S C 0.241 174.637 174.600 -0.340 0.000 1.260 264 S CA -0.522 57.498 58.200 -0.300 0.000 1.010 264 S CB 0.497 63.351 63.200 -0.577 0.000 0.965 264 S HN 0.535 nan 8.310 nan 0.000 0.534 265 M N 2.687 121.782 119.600 -0.841 0.000 2.393 265 M HA 0.549 5.029 4.480 -0.001 0.000 0.316 265 M C -2.296 173.423 176.300 -0.968 0.000 1.087 265 M CA -0.505 54.461 55.300 -0.557 0.000 0.937 265 M CB 0.875 33.293 32.600 -0.302 0.000 1.668 265 M HN 0.595 nan 8.290 nan 0.000 0.438 266 F N 2.741 122.603 119.950 -0.146 0.000 2.540 266 F HA 0.584 5.111 4.527 -0.001 0.000 0.317 266 F C -0.096 175.646 175.800 -0.098 0.000 1.104 266 F CA -0.391 57.534 58.000 -0.124 0.000 0.913 266 F CB 1.894 40.834 39.000 -0.100 0.000 1.170 266 F HN 0.584 nan 8.300 nan 0.000 0.450 267 E N 1.970 122.183 120.200 0.021 0.000 2.423 267 E HA 0.481 4.830 4.350 -0.001 0.000 0.280 267 E C -3.337 173.210 176.600 -0.089 0.000 1.030 267 E CA -2.483 53.892 56.400 -0.042 0.000 0.812 267 E CB 2.580 32.228 29.700 -0.086 0.000 1.313 267 E HN 0.120 nan 8.360 nan 0.000 0.456 268 P HA 0.004 nan 4.420 nan 0.000 0.274 268 P C 0.909 178.011 177.300 -0.329 0.000 1.231 268 P CA -0.428 62.491 63.100 -0.303 0.000 0.790 268 P CB 1.259 32.598 31.700 -0.603 0.000 0.951 269 V N 0.908 120.677 119.914 -0.242 0.000 2.515 269 V HA -0.173 3.947 4.120 -0.001 0.000 0.250 269 V C 1.423 177.429 176.094 -0.146 0.000 1.058 269 V CA 1.686 63.896 62.300 -0.150 0.000 1.064 269 V CB -2.032 29.750 31.823 -0.068 0.000 0.675 269 V HN 0.736 nan 8.190 nan 0.000 0.461 270 H N 0.048 119.115 119.070 -0.004 0.000 2.801 270 H HA 0.509 5.064 4.556 -0.000 0.000 0.377 270 H C 0.592 175.914 175.328 -0.010 0.000 1.304 270 H CA -0.107 55.938 56.048 -0.005 0.000 1.451 270 H CB -0.087 29.674 29.762 -0.001 0.000 1.474 270 H HN 0.123 nan 8.280 nan 0.000 0.620 271 G N -1.020 107.926 108.800 0.244 0.000 2.606 271 G HA2 0.299 4.259 3.960 -0.001 0.000 0.262 271 G HA3 0.299 4.259 3.960 -0.001 0.000 0.262 271 G C 0.655 175.656 174.900 0.169 0.000 1.394 271 G CA -0.354 44.833 45.100 0.145 0.000 1.044 271 G HN 0.822 nan 8.290 nan 0.000 0.553 272 S N -1.414 114.330 115.700 0.075 0.000 2.528 272 S HA 0.324 4.794 4.470 -0.001 0.000 0.219 272 S C 1.580 176.187 174.600 0.011 0.000 0.985 272 S CA 1.109 59.339 58.200 0.049 0.000 0.914 272 S CB -0.172 63.047 63.200 0.031 0.000 0.776 272 S HN 2.112 nan 8.310 nan 0.000 0.526 273 A N 2.678 125.497 122.820 -0.002 0.000 2.364 273 A HA -0.111 4.208 4.320 -0.001 0.000 0.288 273 A C -0.487 177.087 177.584 -0.016 0.000 1.433 273 A CA 0.733 52.756 52.037 -0.023 0.000 0.757 273 A CB -1.758 17.204 19.000 -0.063 0.000 1.098 273 A HN 0.578 nan 8.150 nan 0.000 0.380 274 P HA -0.150 nan 4.420 nan 0.000 0.219 274 P C 0.924 178.224 177.300 -0.001 0.000 1.146 274 P CA 1.358 64.460 63.100 0.003 0.000 0.808 274 P CB 0.009 31.716 31.700 0.011 0.000 0.779 275 D N 0.108 120.505 120.400 -0.005 0.000 2.311 275 D HA -0.095 4.544 4.640 -0.001 0.000 0.212 275 D C 1.692 177.986 176.300 -0.010 0.000 0.972 275 D CA 1.026 55.022 54.000 -0.006 0.000 0.887 275 D CB 0.051 40.847 40.800 -0.007 0.000 0.915 275 D HN 0.417 nan 8.370 nan 0.000 0.497 276 I N -3.397 117.163 120.570 -0.016 0.000 4.147 276 I HA 0.360 4.529 4.170 -0.001 0.000 0.329 276 I C 0.503 176.609 176.117 -0.018 0.000 1.424 276 I CA -0.563 60.725 61.300 -0.019 0.000 1.127 276 I CB 0.411 38.394 38.000 -0.029 0.000 1.128 276 I HN -0.314 nan 8.210 nan 0.000 0.417 277 A N 1.935 124.747 122.820 -0.012 0.000 2.580 277 A HA 0.347 4.667 4.320 -0.001 0.000 0.244 277 A C 1.676 179.258 177.584 -0.004 0.000 1.045 277 A CA 1.067 53.100 52.037 -0.006 0.000 0.761 277 A CB -0.851 18.151 19.000 0.003 0.000 0.962 277 A HN 1.322 nan 8.150 nan 0.000 0.512 278 G N 1.708 110.505 108.800 -0.005 0.000 2.212 278 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.266 278 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.266 278 G C 0.757 175.653 174.900 -0.007 0.000 0.978 278 G CA 0.879 45.977 45.100 -0.004 0.000 0.632 278 G HN 0.850 nan 8.290 nan 0.000 0.537 279 Q N -0.172 119.622 119.800 -0.010 0.000 2.451 279 Q HA 0.363 4.703 4.340 -0.001 0.000 0.206 279 Q C 1.972 177.965 176.000 -0.011 0.000 0.947 279 Q CA 0.641 56.438 55.803 -0.010 0.000 0.937 279 Q CB 0.126 28.857 28.738 -0.011 0.000 1.025 279 Q HN 1.547 nan 8.270 nan 0.000 0.511 280 G N 1.098 109.890 108.800 -0.014 0.000 2.198 280 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 280 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 280 G C 0.548 175.438 174.900 -0.017 0.000 1.025 280 G CA 0.431 45.522 45.100 -0.015 0.000 0.769 280 G HN 0.422 nan 8.290 nan 0.000 0.507 281 I N 0.474 121.032 120.570 -0.021 0.000 2.867 281 I HA 0.273 4.443 4.170 -0.001 0.000 0.265 281 I C 2.066 178.163 176.117 -0.033 0.000 1.162 281 I CA 0.632 61.918 61.300 -0.023 0.000 1.471 281 I CB 0.029 38.016 38.000 -0.023 0.000 1.123 281 I HN 0.403 nan 8.210 nan 0.000 0.440 282 A N 1.369 124.161 122.820 -0.047 0.000 2.520 282 A HA -0.038 4.281 4.320 -0.001 0.000 0.245 282 A C -0.127 177.423 177.584 -0.056 0.000 1.072 282 A CA 0.018 52.010 52.037 -0.076 0.000 0.761 282 A CB -0.096 18.843 19.000 -0.101 0.000 1.004 282 A HN 0.202 nan 8.150 nan 0.000 0.499 283 D N 3.208 123.574 120.400 -0.057 0.000 2.358 283 D HA 0.211 4.850 4.640 -0.001 0.000 0.258 283 D C -1.480 174.820 176.300 -0.000 0.000 1.223 283 D CA -1.570 52.418 54.000 -0.020 0.000 0.886 283 D CB 1.054 41.860 40.800 0.009 0.000 1.120 283 D HN 0.282 nan 8.370 nan 0.000 0.482 284 P HA 0.035 nan 4.420 nan 0.000 0.257 284 P C 0.971 178.276 177.300 0.008 0.000 1.281 284 P CA 0.038 63.149 63.100 0.017 0.000 0.826 284 P CB 0.390 32.078 31.700 -0.020 0.000 1.237 285 T N 0.671 115.225 114.554 -0.000 0.000 2.652 285 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 285 T C 2.010 176.724 174.700 0.024 0.000 1.039 285 T CA 2.082 64.179 62.100 -0.005 0.000 1.153 285 T CB -0.719 68.179 68.868 0.049 0.000 0.863 285 T HN 0.130 nan 8.240 nan 0.000 0.428 286 A N 1.508 124.372 122.820 0.073 0.000 1.883 286 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 286 A C 2.672 180.262 177.584 0.010 0.000 1.186 286 A CA 2.078 54.146 52.037 0.051 0.000 0.624 286 A CB -1.223 17.823 19.000 0.077 0.000 0.822 286 A HN 0.531 nan 8.150 nan 0.000 0.444 287 A N -0.154 122.687 122.820 0.034 0.000 1.883 287 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 287 A C 2.130 179.714 177.584 -0.000 0.000 1.186 287 A CA 1.641 53.684 52.037 0.011 0.000 0.624 287 A CB -0.638 18.389 19.000 0.044 0.000 0.822 287 A HN 0.513 nan 8.150 nan 0.000 0.444 288 I N -0.778 119.787 120.570 -0.007 0.000 2.315 288 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 288 I C 2.589 178.690 176.117 -0.026 0.000 1.117 288 I CA 1.438 62.723 61.300 -0.025 0.000 1.404 288 I CB -0.291 37.682 38.000 -0.045 0.000 1.071 288 I HN 0.335 nan 8.210 nan 0.000 0.419 289 M N 0.114 119.703 119.600 -0.017 0.000 2.279 289 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 289 M C 2.497 178.798 176.300 0.001 0.000 1.062 289 M CA 1.808 57.102 55.300 -0.010 0.000 1.099 289 M CB -0.469 32.134 32.600 0.006 0.000 1.394 289 M HN 0.360 nan 8.290 nan 0.000 0.426 290 S N -0.016 115.688 115.700 0.007 0.000 2.387 290 S HA -0.068 4.402 4.470 -0.001 0.000 0.226 290 S C 1.813 176.406 174.600 -0.011 0.000 1.026 290 S CA 0.994 59.218 58.200 0.040 0.000 0.972 290 S CB -0.854 62.379 63.200 0.055 0.000 0.814 290 S HN 0.288 nan 8.310 nan 0.000 0.477 291 V N 2.638 122.530 119.914 -0.037 0.000 2.392 291 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 291 V C 3.174 179.192 176.094 -0.126 0.000 1.059 291 V CA 1.725 63.974 62.300 -0.084 0.000 1.051 291 V CB -1.607 30.184 31.823 -0.054 0.000 0.658 291 V HN 0.694 nan 8.190 nan 0.000 0.455 292 A N -0.119 122.651 122.820 -0.084 0.000 1.877 292 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 292 A C 2.212 179.731 177.584 -0.109 0.000 1.186 292 A CA 1.693 53.685 52.037 -0.074 0.000 0.620 292 A CB -0.525 18.457 19.000 -0.029 0.000 0.822 292 A HN 0.490 nan 8.150 nan 0.000 0.443 293 L N -0.821 120.337 121.223 -0.108 0.000 2.013 293 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 293 L C 2.681 179.212 176.870 -0.564 0.000 1.073 293 L CA 1.766 56.520 54.840 -0.144 0.000 0.753 293 L CB -0.658 41.443 42.059 0.071 0.000 0.890 293 L HN 0.543 nan 8.230 nan 0.000 0.432 294 L N -0.335 120.318 121.223 -0.949 0.000 2.017 294 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 294 L C 2.549 179.082 176.870 -0.561 0.000 1.073 294 L CA 1.284 55.269 54.840 -1.425 0.000 0.745 294 L CB -0.066 41.485 42.059 -0.846 0.000 0.894 294 L HN 0.161 nan 8.230 nan 0.000 0.432 295 L N -0.823 120.203 121.223 -0.329 0.000 2.046 295 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 295 L C 2.834 179.594 176.870 -0.184 0.000 1.077 295 L CA 1.521 56.242 54.840 -0.198 0.000 0.747 295 L CB -0.656 41.321 42.059 -0.137 0.000 0.896 295 L HN 0.339 nan 8.230 nan 0.000 0.432 296 S N -0.936 114.689 115.700 -0.125 0.000 2.370 296 S HA -0.303 4.167 4.470 -0.001 0.000 0.226 296 S C 2.075 176.677 174.600 0.002 0.000 1.033 296 S CA 1.702 59.896 58.200 -0.009 0.000 1.011 296 S CB -0.303 62.946 63.200 0.082 0.000 0.852 296 S HN 0.610 nan 8.310 nan 0.000 0.457 297 H N 0.669 119.670 119.070 -0.115 0.000 2.387 297 H HA 0.134 4.690 4.556 -0.000 0.000 0.299 297 H C 1.564 176.868 175.328 -0.039 0.000 1.090 297 H CA 1.773 57.809 56.048 -0.021 0.000 1.332 297 H CB -0.234 29.560 29.762 0.054 0.000 1.386 297 H HN 0.384 nan 8.280 nan 0.000 0.516 298 L N -0.565 120.559 121.223 -0.165 0.000 2.591 298 L HA 0.181 4.521 4.340 -0.001 0.000 0.228 298 L C 1.404 178.129 176.870 -0.242 0.000 1.133 298 L CA 0.496 55.225 54.840 -0.186 0.000 0.880 298 L CB 0.031 42.032 42.059 -0.098 0.000 1.033 298 L HN 0.669 nan 8.230 nan 0.000 0.450 299 G N 0.334 108.903 108.800 -0.386 0.000 2.136 299 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 299 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 299 G C 0.145 174.616 174.900 -0.714 0.000 0.989 299 G CA -0.252 44.447 45.100 -0.668 0.000 0.682 299 G HN 0.366 nan 8.290 nan 0.000 0.522 300 E N 0.643 120.538 120.200 -0.508 0.000 2.360 300 E HA 0.245 4.595 4.350 -0.001 0.000 0.253 300 E C 0.990 177.453 176.600 -0.229 0.000 1.189 300 E CA -0.616 55.614 56.400 -0.282 0.000 1.252 300 E CB 0.011 29.614 29.700 -0.161 0.000 1.408 300 E HN 0.567 nan 8.360 nan 0.000 0.464 301 H N 0.569 119.628 119.070 -0.019 0.000 2.363 301 H HA -0.047 4.509 4.556 -0.001 0.000 0.301 301 H C 0.927 176.250 175.328 -0.008 0.000 1.074 301 H CA 0.825 56.866 56.048 -0.012 0.000 1.354 301 H CB 0.407 30.167 29.762 -0.003 0.000 1.397 301 H HN 0.275 nan 8.280 nan 0.000 0.516 302 D N 0.852 121.318 120.400 0.109 0.000 2.144 302 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 302 D C 2.230 178.545 176.300 0.026 0.000 0.984 302 D CA 1.208 55.242 54.000 0.057 0.000 0.834 302 D CB -0.212 40.611 40.800 0.040 0.000 0.955 302 D HN 0.332 nan 8.370 nan 0.000 0.465 303 A N 0.799 123.621 122.820 0.002 0.000 1.929 303 A HA 0.082 4.401 4.320 -0.001 0.000 0.216 303 A C 2.289 179.864 177.584 -0.015 0.000 1.176 303 A CA 1.768 53.797 52.037 -0.015 0.000 0.628 303 A CB -0.593 18.387 19.000 -0.034 0.000 0.816 303 A HN 0.212 nan 8.150 nan 0.000 0.444 304 A N 0.180 122.992 122.820 -0.014 0.000 1.883 304 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 304 A C 2.513 180.106 177.584 0.015 0.000 1.186 304 A CA 2.218 54.252 52.037 -0.006 0.000 0.624 304 A CB -1.082 17.924 19.000 0.010 0.000 0.822 304 A HN 1.055 nan 8.150 nan 0.000 0.444 305 A N -0.316 122.524 122.820 0.034 0.000 1.908 305 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 305 A C 2.232 179.827 177.584 0.018 0.000 1.181 305 A CA 1.686 53.743 52.037 0.033 0.000 0.627 305 A CB -0.521 18.502 19.000 0.039 0.000 0.818 305 A HN 0.558 nan 8.150 nan 0.000 0.445 306 R N -0.753 119.754 120.500 0.011 0.000 2.103 306 R HA -0.132 4.208 4.340 -0.001 0.000 0.242 306 R C 2.042 178.338 176.300 -0.007 0.000 1.142 306 R CA 1.674 57.775 56.100 0.002 0.000 0.960 306 R CB -0.612 29.687 30.300 -0.002 0.000 0.858 306 R HN 0.420 nan 8.270 nan 0.000 0.439 307 V N 1.300 121.206 119.914 -0.013 0.000 2.358 307 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 307 V C 1.614 177.693 176.094 -0.026 0.000 1.047 307 V CA 1.865 64.151 62.300 -0.024 0.000 1.035 307 V CB -0.464 31.341 31.823 -0.031 0.000 0.658 307 V HN 0.268 nan 8.190 nan 0.000 0.452 308 D N 0.100 120.492 120.400 -0.012 0.000 2.087 308 D HA -0.155 4.485 4.640 -0.001 0.000 0.192 308 D C 2.422 178.707 176.300 -0.025 0.000 0.993 308 D CA 1.162 55.155 54.000 -0.011 0.000 0.828 308 D CB -0.349 40.470 40.800 0.031 0.000 0.968 308 D HN 0.208 nan 8.370 nan 0.000 0.448 309 R N 0.781 121.279 120.500 -0.003 0.000 2.103 309 R HA -0.057 4.283 4.340 -0.001 0.000 0.242 309 R C 2.193 178.483 176.300 -0.016 0.000 1.142 309 R CA 1.197 57.296 56.100 -0.002 0.000 0.960 309 R CB -1.152 29.153 30.300 0.009 0.000 0.858 309 R HN 0.203 nan 8.270 nan 0.000 0.439 310 A N 0.443 123.252 122.820 -0.017 0.000 1.969 310 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 310 A C 2.503 180.079 177.584 -0.012 0.000 1.169 310 A CA 1.318 53.347 52.037 -0.013 0.000 0.635 310 A CB -0.393 18.598 19.000 -0.016 0.000 0.810 310 A HN 0.108 nan 8.150 nan 0.000 0.445 311 V N -0.063 119.822 119.914 -0.048 0.000 2.358 311 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 311 V C 2.395 178.422 176.094 -0.110 0.000 1.047 311 V CA 2.283 64.542 62.300 -0.068 0.000 1.035 311 V CB -0.753 30.985 31.823 -0.141 0.000 0.658 311 V HN 0.642 nan 8.190 nan 0.000 0.452 312 E N 0.245 120.345 120.200 -0.167 0.000 2.072 312 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 312 E C 2.334 178.888 176.600 -0.077 0.000 0.985 312 E CA 1.274 57.563 56.400 -0.184 0.000 0.801 312 E CB -0.376 29.275 29.700 -0.081 0.000 0.750 312 E HN 0.587 nan 8.360 nan 0.000 0.452 313 A N 1.125 123.927 122.820 -0.030 0.000 1.883 313 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 313 A C 2.009 179.590 177.584 -0.006 0.000 1.186 313 A CA 2.166 54.199 52.037 -0.007 0.000 0.624 313 A CB -0.924 18.083 19.000 0.011 0.000 0.822 313 A HN 0.415 nan 8.150 nan 0.000 0.444 314 H N 0.007 119.043 119.070 -0.057 0.000 2.319 314 H HA -0.061 4.494 4.556 -0.001 0.000 0.299 314 H C 1.675 176.975 175.328 -0.047 0.000 1.092 314 H CA 2.083 58.102 56.048 -0.049 0.000 1.302 314 H CB -0.406 29.323 29.762 -0.056 0.000 1.373 314 H HN 0.355 nan 8.280 nan 0.000 0.497 315 L N -0.221 120.770 121.223 -0.388 0.000 2.083 315 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 315 L C 2.828 179.564 176.870 -0.223 0.000 1.083 315 L CA 0.979 55.596 54.840 -0.371 0.000 0.752 315 L CB -0.686 41.262 42.059 -0.186 0.000 0.899 315 L HN 0.491 nan 8.230 nan 0.000 0.433 316 A N -0.287 122.452 122.820 -0.135 0.000 2.015 316 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 316 A C 2.231 179.770 177.584 -0.075 0.000 1.163 316 A CA 1.943 53.938 52.037 -0.071 0.000 0.646 316 A CB -0.563 18.418 19.000 -0.032 0.000 0.806 316 A HN 0.516 nan 8.150 nan 0.000 0.448 317 T N -2.913 111.580 114.554 -0.102 0.000 3.010 317 T HA 0.074 4.424 4.350 -0.001 0.000 0.257 317 T C 1.713 176.358 174.700 -0.092 0.000 1.020 317 T CA 0.413 62.469 62.100 -0.073 0.000 0.938 317 T CB -0.201 68.645 68.868 -0.036 0.000 1.049 317 T HN 0.647 nan 8.240 nan 0.000 0.522 318 R N 2.221 122.611 120.500 -0.184 0.000 2.103 318 R HA 0.166 4.506 4.340 -0.001 0.000 0.242 318 R C 1.859 178.114 176.300 -0.076 0.000 1.142 318 R CA 1.351 57.358 56.100 -0.155 0.000 0.960 318 R CB -1.632 28.480 30.300 -0.313 0.000 0.858 318 R HN 0.471 nan 8.270 nan 0.000 0.439 319 G N 0.388 109.144 108.800 -0.074 0.000 2.582 319 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.288 319 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.288 319 G C 0.528 175.410 174.900 -0.030 0.000 1.247 319 G CA 1.135 46.210 45.100 -0.041 0.000 0.972 319 G HN 0.718 nan 8.290 nan 0.000 0.557 320 S N -0.137 115.553 115.700 -0.016 0.000 2.557 320 S HA 0.365 4.834 4.470 -0.001 0.000 0.223 320 S C 0.606 175.204 174.600 -0.003 0.000 0.969 320 S CA 1.078 59.273 58.200 -0.008 0.000 0.927 320 S CB 0.353 63.550 63.200 -0.005 0.000 0.806 320 S HN 0.841 nan 8.310 nan 0.000 0.489 321 E N 2.500 122.699 120.200 -0.002 0.000 2.608 321 E HA -0.083 4.267 4.350 -0.001 0.000 0.259 321 E C 0.223 176.831 176.600 0.012 0.000 0.951 321 E CA -0.144 56.259 56.400 0.005 0.000 0.945 321 E CB 0.420 30.125 29.700 0.009 0.000 0.916 321 E HN 0.435 nan 8.360 nan 0.000 0.477 322 R N 5.348 125.855 120.500 0.010 0.000 2.343 322 R HA 0.134 4.474 4.340 -0.001 0.000 0.326 322 R C -0.943 175.367 176.300 0.016 0.000 1.055 322 R CA -0.045 56.062 56.100 0.011 0.000 0.961 322 R CB 0.048 30.351 30.300 0.005 0.000 0.978 322 R HN 0.431 nan 8.270 nan 0.000 0.443 323 L N 4.378 125.615 121.223 0.023 0.000 2.362 323 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 323 L C 0.192 177.068 176.870 0.011 0.000 0.998 323 L CA -0.978 53.877 54.840 0.026 0.000 0.820 323 L CB 1.909 44.003 42.059 0.057 0.000 1.270 323 L HN 0.745 nan 8.230 nan 0.000 0.415 324 A N 1.948 124.769 122.820 0.002 0.000 2.366 324 A HA 0.300 4.620 4.320 -0.001 0.000 0.249 324 A C 1.309 178.883 177.584 -0.016 0.000 1.084 324 A CA -0.013 52.020 52.037 -0.007 0.000 0.794 324 A CB 0.314 19.308 19.000 -0.008 0.000 1.034 324 A HN 0.867 nan 8.150 nan 0.000 0.491 325 T N 1.140 115.681 114.554 -0.021 0.000 2.649 325 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 325 T C 2.111 176.788 174.700 -0.037 0.000 1.036 325 T CA 2.574 64.657 62.100 -0.029 0.000 1.157 325 T CB -0.424 68.429 68.868 -0.024 0.000 0.861 325 T HN 1.044 nan 8.240 nan 0.000 0.445 326 S N 1.081 116.764 115.700 -0.029 0.000 2.470 326 S HA -0.051 4.418 4.470 -0.001 0.000 0.225 326 S C 1.525 176.104 174.600 -0.034 0.000 1.006 326 S CA 0.527 58.709 58.200 -0.030 0.000 0.934 326 S CB -0.160 63.027 63.200 -0.021 0.000 0.778 326 S HN 0.350 nan 8.310 nan 0.000 0.517 327 D N 2.109 122.492 120.400 -0.028 0.000 2.117 327 D HA -0.028 4.612 4.640 -0.001 0.000 0.198 327 D C 2.171 178.442 176.300 -0.047 0.000 0.982 327 D CA 1.030 55.017 54.000 -0.023 0.000 0.828 327 D CB -0.552 40.245 40.800 -0.005 0.000 0.967 327 D HN 0.328 nan 8.370 nan 0.000 0.464 328 V N 1.329 121.198 119.914 -0.076 0.000 2.287 328 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 328 V C 2.613 178.575 176.094 -0.220 0.000 1.053 328 V CA 2.126 64.308 62.300 -0.198 0.000 1.027 328 V CB -1.135 30.554 31.823 -0.223 0.000 0.646 328 V HN 0.246 nan 8.190 nan 0.000 0.447 329 G N -0.703 108.018 108.800 -0.133 0.000 2.422 329 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 329 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 329 G C 1.467 176.317 174.900 -0.083 0.000 1.146 329 G CA 0.939 45.976 45.100 -0.105 0.000 0.769 329 G HN 0.580 nan 8.290 nan 0.000 0.547 330 E N 0.077 120.239 120.200 -0.063 0.000 2.051 330 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 330 E C 2.755 179.332 176.600 -0.039 0.000 0.991 330 E CA 0.660 57.036 56.400 -0.041 0.000 0.799 330 E CB -0.097 29.588 29.700 -0.026 0.000 0.748 330 E HN 0.314 nan 8.360 nan 0.000 0.449 331 R N 0.361 120.834 120.500 -0.046 0.000 2.091 331 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 331 R C 2.355 178.640 176.300 -0.024 0.000 1.136 331 R CA 1.226 57.318 56.100 -0.013 0.000 0.959 331 R CB -0.268 30.057 30.300 0.042 0.000 0.856 331 R HN 0.208 nan 8.270 nan 0.000 0.437 332 I N 0.212 120.731 120.570 -0.085 0.000 2.163 332 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 332 I C 2.611 178.703 176.117 -0.042 0.000 1.081 332 I CA 1.091 62.349 61.300 -0.071 0.000 1.353 332 I CB -0.531 37.392 38.000 -0.127 0.000 1.054 332 I HN 0.203 nan 8.210 nan 0.000 0.407 333 A N 1.134 123.926 122.820 -0.046 0.000 1.881 333 A HA -0.323 3.997 4.320 -0.001 0.000 0.219 333 A C 2.463 180.036 177.584 -0.019 0.000 1.215 333 A CA 2.476 54.495 52.037 -0.031 0.000 0.648 333 A CB -1.162 17.820 19.000 -0.030 0.000 0.832 333 A HN 0.477 nan 8.150 nan 0.000 0.455 334 A N -1.125 121.686 122.820 -0.015 0.000 2.186 334 A HA 0.249 4.569 4.320 -0.001 0.000 0.219 334 A C 2.001 179.583 177.584 -0.003 0.000 1.159 334 A CA 1.805 53.838 52.037 -0.007 0.000 0.680 334 A CB -0.636 18.362 19.000 -0.003 0.000 0.787 334 A HN 1.255 nan 8.150 nan 0.000 0.467 335 A N -1.070 121.749 122.820 -0.003 0.000 2.348 335 A HA 0.546 4.866 4.320 -0.001 0.000 0.224 335 A C 0.839 178.422 177.584 -0.002 0.000 1.227 335 A CA -0.385 51.652 52.037 0.001 0.000 0.885 335 A CB -0.147 18.858 19.000 0.008 0.000 0.933 335 A HN 0.404 nan 8.150 nan 0.000 0.506 336 L N 0.000 121.219 121.223 -0.007 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 336 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 336 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502