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 1rxc_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.012 0.000 1.055 4 S CA 0.000 58.202 58.200 0.002 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 5 D N 1.679 122.089 120.400 0.017 0.000 2.333 5 D HA 0.138 4.776 4.640 -0.004 0.000 0.208 5 D C 0.973 177.296 176.300 0.038 0.000 0.984 5 D CA 1.253 55.268 54.000 0.025 0.000 0.873 5 D CB 0.483 41.296 40.800 0.022 0.000 0.935 5 D HN 0.587 nan 8.370 nan 0.000 0.521 6 V N -2.350 117.587 119.914 0.039 0.000 2.876 6 V HA 0.387 4.505 4.120 -0.004 0.000 0.312 6 V C 0.648 176.781 176.094 0.066 0.000 1.085 6 V CA -1.079 61.260 62.300 0.065 0.000 0.945 6 V CB 1.830 33.684 31.823 0.052 0.000 1.017 6 V HN -0.087 nan 8.190 nan 0.000 0.428 7 F N 1.149 121.053 119.950 -0.078 0.000 2.259 7 F HA 0.057 4.582 4.527 -0.003 0.000 0.298 7 F C 1.882 177.507 175.800 -0.291 0.000 1.088 7 F CA 2.055 59.935 58.000 -0.201 0.000 1.358 7 F CB 0.238 39.076 39.000 -0.270 0.000 1.040 7 F HN 0.835 nan 8.300 nan 0.000 0.505 8 H N -0.870 118.104 119.070 -0.160 0.000 2.460 8 H HA 0.195 4.750 4.556 -0.002 0.000 0.297 8 H C 1.945 177.201 175.328 -0.119 0.000 1.023 8 H CA 1.085 57.005 56.048 -0.214 0.000 1.321 8 H CB 0.014 29.694 29.762 -0.137 0.000 1.455 8 H HN 0.142 nan 8.280 nan 0.000 0.539 9 L N -0.471 120.747 121.223 -0.009 0.000 2.418 9 L HA 0.174 4.511 4.340 -0.004 0.000 0.218 9 L C 1.006 177.993 176.870 0.196 0.000 1.125 9 L CA 0.562 55.447 54.840 0.075 0.000 0.835 9 L CB -0.131 41.921 42.059 -0.012 0.000 0.953 9 L HN 0.499 nan 8.230 nan 0.000 0.454 10 G N 1.474 110.310 108.800 0.059 0.000 2.272 10 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.280 10 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.280 10 G C -0.279 174.680 174.900 0.097 0.000 1.067 10 G CA 0.041 45.182 45.100 0.069 0.000 0.902 10 G HN 0.236 nan 8.290 nan 0.000 0.500 11 L N -0.145 121.107 121.223 0.049 0.000 2.354 11 L HA 0.837 5.175 4.340 -0.004 0.000 0.264 11 L C 0.683 177.566 176.870 0.022 0.000 1.008 11 L CA -0.638 54.224 54.840 0.036 0.000 0.819 11 L CB 2.481 44.562 42.059 0.036 0.000 1.339 11 L HN 0.367 nan 8.230 nan 0.000 0.420 12 T N -3.311 111.252 114.554 0.015 0.000 2.918 12 T HA 0.343 4.691 4.350 -0.004 0.000 0.286 12 T C 0.736 175.442 174.700 0.009 0.000 1.026 12 T CA -0.904 61.202 62.100 0.011 0.000 1.031 12 T CB 2.077 70.949 68.868 0.006 0.000 1.046 12 T HN 0.498 nan 8.240 nan 0.000 0.479 13 K N 0.808 121.214 120.400 0.009 0.000 2.127 13 K HA -0.219 4.099 4.320 -0.004 0.000 0.208 13 K C 2.010 178.611 176.600 0.001 0.000 1.047 13 K CA 1.558 57.849 56.287 0.006 0.000 0.927 13 K CB -0.305 32.199 32.500 0.007 0.000 0.716 13 K HN 0.672 nan 8.250 nan 0.000 0.450 14 N N 0.944 119.644 118.700 -0.000 0.000 2.188 14 N HA -0.152 4.585 4.740 -0.004 0.000 0.184 14 N C 1.098 176.603 175.510 -0.008 0.000 1.018 14 N CA 1.064 54.111 53.050 -0.004 0.000 0.858 14 N CB 0.042 38.526 38.487 -0.005 0.000 0.989 14 N HN 0.148 nan 8.380 nan 0.000 0.426 15 D N 0.961 121.356 120.400 -0.009 0.000 2.172 15 D HA -0.167 4.471 4.640 -0.004 0.000 0.196 15 D C 1.939 178.232 176.300 -0.012 0.000 0.999 15 D CA 0.745 54.737 54.000 -0.015 0.000 0.856 15 D CB -0.190 40.602 40.800 -0.013 0.000 0.934 15 D HN 0.258 nan 8.370 nan 0.000 0.453 16 L N 0.273 121.492 121.223 -0.006 0.000 2.156 16 L HA -0.060 4.278 4.340 -0.004 0.000 0.208 16 L C 0.843 177.708 176.870 -0.009 0.000 1.095 16 L CA 0.872 55.708 54.840 -0.007 0.000 0.770 16 L CB -0.334 41.721 42.059 -0.008 0.000 0.914 16 L HN 0.059 nan 8.230 nan 0.000 0.439 17 Q N -0.716 119.079 119.800 -0.009 0.000 2.478 17 Q HA -0.260 4.077 4.340 -0.004 0.000 0.286 17 Q C 1.044 177.038 176.000 -0.009 0.000 1.299 17 Q CA 0.375 56.173 55.803 -0.009 0.000 0.826 17 Q CB -2.366 26.367 28.738 -0.008 0.000 1.199 17 Q HN 0.647 nan 8.270 nan 0.000 0.451 18 G N -1.607 107.187 108.800 -0.011 0.000 2.179 18 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.260 18 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.260 18 G C 0.323 175.210 174.900 -0.021 0.000 0.977 18 G CA 0.287 45.379 45.100 -0.013 0.000 0.641 18 G HN 1.222 nan 8.290 nan 0.000 0.533 19 A N 0.377 123.183 122.820 -0.024 0.000 2.540 19 A HA 0.589 4.907 4.320 -0.004 0.000 0.239 19 A C 1.479 179.029 177.584 -0.057 0.000 1.061 19 A CA 1.790 53.805 52.037 -0.037 0.000 0.758 19 A CB 0.222 19.201 19.000 -0.035 0.000 0.991 19 A HN 1.635 nan 8.150 nan 0.000 0.502 20 T N 0.236 114.746 114.554 -0.073 0.000 3.043 20 T HA 0.403 4.751 4.350 -0.004 0.000 0.272 20 T C 0.063 174.663 174.700 -0.168 0.000 0.990 20 T CA 0.057 62.096 62.100 -0.102 0.000 0.897 20 T CB -0.398 68.430 68.868 -0.067 0.000 1.111 20 T HN 0.546 nan 8.240 nan 0.000 0.529 21 L N 1.673 122.801 121.223 -0.159 0.000 2.381 21 L HA 0.857 5.195 4.340 -0.004 0.000 0.274 21 L C -1.317 175.441 176.870 -0.188 0.000 0.988 21 L CA -0.981 53.743 54.840 -0.193 0.000 0.824 21 L CB 1.817 43.810 42.059 -0.111 0.000 1.263 21 L HN 0.208 nan 8.230 nan 0.000 0.410 22 A N 5.864 128.522 122.820 -0.269 0.000 2.342 22 A HA 0.717 5.035 4.320 -0.004 0.000 0.323 22 A C -0.833 176.723 177.584 -0.047 0.000 1.125 22 A CA -0.594 51.359 52.037 -0.139 0.000 0.785 22 A CB 1.032 19.948 19.000 -0.141 0.000 1.221 22 A HN 0.691 nan 8.150 nan 0.000 0.463 23 I N 2.453 123.026 120.570 0.005 0.000 2.342 23 I HA 0.350 4.517 4.170 -0.004 0.000 0.291 23 I C -0.222 175.938 176.117 0.070 0.000 1.010 23 I CA -0.552 60.770 61.300 0.035 0.000 1.308 23 I CB 1.679 39.690 38.000 0.017 0.000 1.400 23 I HN 0.449 nan 8.210 nan 0.000 0.488 24 V N 5.480 125.451 119.914 0.095 0.000 2.276 24 V HA 0.481 4.598 4.120 -0.004 0.000 0.268 24 V C -2.520 173.621 176.094 0.078 0.000 1.032 24 V CA -1.884 60.485 62.300 0.115 0.000 0.810 24 V CB 0.359 32.286 31.823 0.173 0.000 1.060 24 V HN 0.472 nan 8.190 nan 0.000 0.446 25 P HA 0.311 nan 4.420 nan 0.000 0.276 25 P C 1.017 178.342 177.300 0.041 0.000 1.252 25 P CA 0.264 63.386 63.100 0.037 0.000 0.802 25 P CB 1.845 33.555 31.700 0.016 0.000 1.035 26 G N 0.053 108.867 108.800 0.023 0.000 2.396 26 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.214 26 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.214 26 G C 0.252 175.151 174.900 -0.001 0.000 1.166 26 G CA 0.513 45.622 45.100 0.015 0.000 0.793 26 G HN 0.544 nan 8.290 nan 0.000 0.533 27 D N 0.368 120.762 120.400 -0.010 0.000 2.277 27 D HA 0.271 4.908 4.640 -0.004 0.000 0.249 27 D C -1.062 175.228 176.300 -0.018 0.000 1.134 27 D CA -2.534 51.451 54.000 -0.026 0.000 0.863 27 D CB 2.006 42.787 40.800 -0.031 0.000 1.143 27 D HN -0.022 nan 8.370 nan 0.000 0.458 28 P HA -0.115 nan 4.420 nan 0.000 0.218 28 P C 0.378 177.674 177.300 -0.008 0.000 1.148 28 P CA 0.916 64.016 63.100 -0.000 0.000 0.822 28 P CB 0.357 32.050 31.700 -0.012 0.000 0.784 29 D N -0.498 119.886 120.400 -0.027 0.000 2.312 29 D HA -0.112 4.526 4.640 -0.004 0.000 0.211 29 D C 2.007 178.265 176.300 -0.071 0.000 0.964 29 D CA 0.624 54.600 54.000 -0.039 0.000 0.877 29 D CB -0.233 40.545 40.800 -0.037 0.000 0.924 29 D HN 0.244 nan 8.370 nan 0.000 0.515 30 R N 0.725 121.185 120.500 -0.066 0.000 2.240 30 R HA 0.010 4.348 4.340 -0.004 0.000 0.203 30 R C 1.938 178.163 176.300 -0.126 0.000 1.011 30 R CA 0.188 56.238 56.100 -0.083 0.000 1.007 30 R CB 0.126 30.395 30.300 -0.051 0.000 0.911 30 R HN -0.091 nan 8.270 nan 0.000 0.468 31 V N 0.877 120.712 119.914 -0.132 0.000 2.295 31 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 31 V C 2.189 178.017 176.094 -0.444 0.000 1.049 31 V CA 2.203 64.400 62.300 -0.173 0.000 1.024 31 V CB -0.441 31.357 31.823 -0.041 0.000 0.648 31 V HN 0.466 nan 8.190 nan 0.000 0.447 32 E N 0.091 119.885 120.200 -0.676 0.000 2.110 32 E HA -0.298 4.049 4.350 -0.004 0.000 0.193 32 E C 2.209 178.452 176.600 -0.595 0.000 0.988 32 E CA 1.472 57.223 56.400 -1.083 0.000 0.804 32 E CB -0.007 29.167 29.700 -0.876 0.000 0.745 32 E HN 0.475 nan 8.360 nan 0.000 0.458 33 K N 0.324 120.515 120.400 -0.348 0.000 2.063 33 K HA -0.115 4.202 4.320 -0.004 0.000 0.208 33 K C 1.972 178.462 176.600 -0.185 0.000 1.048 33 K CA 1.449 57.606 56.287 -0.217 0.000 0.928 33 K CB -0.092 32.322 32.500 -0.142 0.000 0.713 33 K HN 0.198 nan 8.250 nan 0.000 0.442 34 I N -0.107 120.357 120.570 -0.177 0.000 2.286 34 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 34 I C 2.209 178.257 176.117 -0.116 0.000 1.104 34 I CA 1.031 62.261 61.300 -0.117 0.000 1.397 34 I CB -0.309 37.643 38.000 -0.080 0.000 1.072 34 I HN 0.152 nan 8.210 nan 0.000 0.417 35 A N 0.806 123.521 122.820 -0.175 0.000 1.972 35 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 35 A C 2.477 180.010 177.584 -0.086 0.000 1.169 35 A CA 1.760 53.735 52.037 -0.103 0.000 0.635 35 A CB -0.677 18.253 19.000 -0.117 0.000 0.810 35 A HN 0.434 nan 8.150 nan 0.000 0.446 36 A N -0.461 122.264 122.820 -0.158 0.000 2.066 36 A HA 0.129 4.446 4.320 -0.004 0.000 0.218 36 A C 1.925 179.474 177.584 -0.059 0.000 1.157 36 A CA 0.975 52.950 52.037 -0.103 0.000 0.670 36 A CB -0.449 18.467 19.000 -0.140 0.000 0.804 36 A HN 0.465 nan 8.150 nan 0.000 0.453 37 L N -1.090 120.096 121.223 -0.062 0.000 2.465 37 L HA 0.004 4.342 4.340 -0.004 0.000 0.224 37 L C 1.086 177.940 176.870 -0.027 0.000 1.145 37 L CA 0.340 55.154 54.840 -0.044 0.000 0.834 37 L CB -0.463 41.567 42.059 -0.048 0.000 0.944 37 L HN 0.461 nan 8.230 nan 0.000 0.451 38 M N -1.571 118.019 119.600 -0.016 0.000 2.872 38 M HA 0.304 4.781 4.480 -0.004 0.000 0.290 38 M C -0.613 175.695 176.300 0.013 0.000 1.180 38 M CA -0.866 54.433 55.300 -0.001 0.000 0.839 38 M CB 1.106 33.710 32.600 0.006 0.000 1.667 38 M HN -0.201 nan 8.290 nan 0.000 0.512 39 D N 1.003 121.414 120.400 0.018 0.000 2.340 39 D HA 0.192 4.830 4.640 -0.004 0.000 0.251 39 D C -0.358 175.968 176.300 0.042 0.000 1.080 39 D CA -0.109 53.906 54.000 0.024 0.000 0.971 39 D CB 0.613 41.422 40.800 0.015 0.000 1.137 39 D HN 0.374 nan 8.370 nan 0.000 0.475 40 K N -0.468 119.959 120.400 0.044 0.000 3.311 40 K HA -0.132 4.185 4.320 -0.004 0.000 0.270 40 K C -2.307 174.348 176.600 0.091 0.000 0.927 40 K CA 0.264 56.583 56.287 0.054 0.000 0.706 40 K CB -1.801 30.719 32.500 0.034 0.000 1.418 40 K HN 0.399 nan 8.250 nan 0.000 0.459 41 P HA 0.206 nan 4.420 nan 0.000 0.276 41 P C -0.230 177.252 177.300 0.303 0.000 1.243 41 P CA -0.171 63.099 63.100 0.284 0.000 0.768 41 P CB 1.107 32.988 31.700 0.301 0.000 0.856 42 V N 4.249 124.268 119.914 0.174 0.000 2.686 42 V HA 0.282 4.400 4.120 -0.004 0.000 0.306 42 V C 0.385 176.068 176.094 -0.685 0.000 1.065 42 V CA -0.944 61.230 62.300 -0.211 0.000 0.894 42 V CB 2.240 33.983 31.823 -0.133 0.000 1.004 42 V HN 0.476 nan 8.190 nan 0.000 0.424 43 K N 3.634 123.167 120.400 -1.445 0.000 2.379 43 K HA 0.380 4.698 4.320 -0.004 0.000 0.284 43 K C 0.273 176.456 176.600 -0.694 0.000 1.044 43 K CA -0.203 55.077 56.287 -1.678 0.000 0.974 43 K CB 0.727 32.347 32.500 -1.467 0.000 0.962 43 K HN 0.668 nan 8.250 nan 0.000 0.474 44 L N 2.705 123.649 121.223 -0.465 0.000 2.286 44 L HA 0.293 4.630 4.340 -0.004 0.000 0.203 44 L C 0.561 177.334 176.870 -0.161 0.000 1.068 44 L CA 0.295 55.004 54.840 -0.219 0.000 0.811 44 L CB 0.289 42.285 42.059 -0.104 0.000 0.989 44 L HN 0.827 nan 8.230 nan 0.000 0.467 45 A N -1.339 121.391 122.820 -0.149 0.000 2.544 45 A HA 0.596 4.913 4.320 -0.004 0.000 0.291 45 A C -1.182 176.330 177.584 -0.119 0.000 1.055 45 A CA -0.281 51.681 52.037 -0.125 0.000 0.651 45 A CB 1.520 20.509 19.000 -0.019 0.000 1.296 45 A HN -0.175 nan 8.150 nan 0.000 0.431 46 S N 0.359 115.889 115.700 -0.284 0.000 2.614 46 S HA 0.594 5.062 4.470 -0.004 0.000 0.259 46 S C -1.854 172.470 174.600 -0.460 0.000 1.118 46 S CA -0.470 57.604 58.200 -0.210 0.000 1.065 46 S CB 0.239 63.374 63.200 -0.108 0.000 1.121 46 S HN 0.761 nan 8.310 nan 0.000 0.458 47 H N 3.275 122.400 119.070 0.093 0.000 2.679 47 H HA 0.572 5.125 4.556 -0.004 0.000 0.360 47 H C 0.639 176.015 175.328 0.079 0.000 1.105 47 H CA -0.446 55.649 56.048 0.078 0.000 1.196 47 H CB 1.604 31.416 29.762 0.082 0.000 1.636 47 H HN 0.758 nan 8.280 nan 0.000 0.531 48 R N 0.416 120.986 120.500 0.116 0.000 3.835 48 R HA -0.241 4.097 4.340 -0.004 0.000 0.455 48 R C 1.200 177.402 176.300 -0.164 0.000 0.241 48 R CA 1.917 57.999 56.100 -0.031 0.000 1.439 48 R CB -0.782 29.500 30.300 -0.031 0.000 0.987 48 R HN 0.790 nan 8.270 nan 0.000 0.570 49 E N 1.692 121.620 120.200 -0.454 0.000 2.489 49 E HA 0.011 4.358 4.350 -0.004 0.000 0.193 49 E C -0.239 176.108 176.600 -0.422 0.000 1.057 49 E CA 0.555 56.681 56.400 -0.458 0.000 0.866 49 E CB 0.195 29.581 29.700 -0.522 0.000 0.916 49 E HN 0.316 nan 8.360 nan 0.000 0.500 50 F N 2.089 122.075 119.950 0.059 0.000 2.335 50 F HA 0.321 4.846 4.527 -0.004 0.000 0.365 50 F C 0.187 176.030 175.800 0.070 0.000 1.122 50 F CA -0.544 57.499 58.000 0.072 0.000 1.151 50 F CB 1.281 40.337 39.000 0.094 0.000 1.282 50 F HN -0.331 nan 8.300 nan 0.000 0.513 51 T N 2.101 116.779 114.554 0.206 0.000 2.771 51 T HA 0.505 4.853 4.350 -0.004 0.000 0.281 51 T C -0.039 174.803 174.700 0.238 0.000 0.982 51 T CA -0.521 61.691 62.100 0.187 0.000 0.978 51 T CB 1.096 70.064 68.868 0.167 0.000 0.930 51 T HN 0.419 nan 8.240 nan 0.000 0.447 52 T N 3.408 118.094 114.554 0.220 0.000 2.812 52 T HA 0.471 4.819 4.350 -0.004 0.000 0.282 52 T C -1.134 173.698 174.700 0.220 0.000 0.990 52 T CA -0.624 61.602 62.100 0.210 0.000 0.960 52 T CB 0.712 69.654 68.868 0.122 0.000 0.948 52 T HN 0.460 nan 8.240 nan 0.000 0.438 53 W N 1.920 123.230 121.300 0.017 0.000 2.689 53 W HA 0.642 5.307 4.660 0.009 0.000 0.340 53 W C 0.282 176.803 176.519 0.003 0.000 1.060 53 W CA -1.061 56.288 57.345 0.006 0.000 1.218 53 W CB 1.298 30.759 29.460 0.003 0.000 1.410 53 W HN 0.380 nan 8.180 nan 0.000 0.528 54 R N 1.696 122.293 120.500 0.161 0.000 2.604 54 R HA 0.884 5.221 4.340 -0.004 0.000 0.287 54 R C -0.617 175.771 176.300 0.146 0.000 0.970 54 R CA -0.348 55.817 56.100 0.109 0.000 0.946 54 R CB 1.403 31.722 30.300 0.031 0.000 1.127 54 R HN 0.643 nan 8.270 nan 0.000 0.473 55 A N 2.353 125.234 122.820 0.101 0.000 2.568 55 A HA 0.480 4.798 4.320 -0.004 0.000 0.291 55 A C -1.564 176.047 177.584 0.045 0.000 1.159 55 A CA -0.729 51.361 52.037 0.088 0.000 0.679 55 A CB 1.702 20.758 19.000 0.094 0.000 1.285 55 A HN 0.702 nan 8.150 nan 0.000 0.428 56 E N -0.634 119.586 120.200 0.034 0.000 2.238 56 E HA 0.570 4.918 4.350 -0.004 0.000 0.267 56 E C -2.032 174.574 176.600 0.010 0.000 0.887 56 E CA -0.749 55.661 56.400 0.017 0.000 0.769 56 E CB 2.366 32.075 29.700 0.015 0.000 1.187 56 E HN 0.391 nan 8.360 nan 0.000 0.416 57 L N 3.421 124.645 121.223 0.002 0.000 2.446 57 L HA 0.282 4.620 4.340 -0.004 0.000 0.268 57 L C -1.194 175.672 176.870 -0.006 0.000 0.975 57 L CA -0.174 54.664 54.840 -0.003 0.000 0.848 57 L CB 1.141 43.195 42.059 -0.008 0.000 1.225 57 L HN 0.493 nan 8.230 nan 0.000 0.410 58 D N 4.605 125.002 120.400 -0.006 0.000 2.701 58 D HA -0.195 4.443 4.640 -0.004 0.000 0.235 58 D C 1.161 177.458 176.300 -0.005 0.000 1.155 58 D CA 1.669 55.666 54.000 -0.006 0.000 0.649 58 D CB -0.937 39.858 40.800 -0.008 0.000 1.050 58 D HN 1.223 nan 8.370 nan 0.000 0.425 59 G N -1.169 107.629 108.800 -0.002 0.000 2.179 59 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.260 59 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.260 59 G C 0.151 175.049 174.900 -0.003 0.000 0.977 59 G CA 0.543 45.642 45.100 -0.002 0.000 0.641 59 G HN 0.359 nan 8.290 nan 0.000 0.533 60 K N 0.882 121.280 120.400 -0.004 0.000 2.324 60 K HA 0.507 4.825 4.320 -0.004 0.000 0.253 60 K C -2.699 173.898 176.600 -0.005 0.000 0.932 60 K CA -2.132 54.151 56.287 -0.006 0.000 0.799 60 K CB 2.776 35.270 32.500 -0.011 0.000 1.154 60 K HN 0.087 nan 8.250 nan 0.000 0.425 61 P HA 0.171 nan 4.420 nan 0.000 0.271 61 P C -0.517 176.778 177.300 -0.009 0.000 1.216 61 P CA -0.327 62.771 63.100 -0.003 0.000 0.776 61 P CB 0.867 32.564 31.700 -0.005 0.000 0.881 62 V N 4.677 124.591 119.914 -0.000 0.000 2.808 62 V HA 0.293 4.411 4.120 -0.004 0.000 0.308 62 V C -0.088 176.014 176.094 0.013 0.000 1.099 62 V CA -0.757 61.539 62.300 -0.007 0.000 0.920 62 V CB 2.384 34.204 31.823 -0.006 0.000 1.014 62 V HN 0.393 nan 8.190 nan 0.000 0.425 63 I N 4.720 125.290 120.570 -0.000 0.000 2.428 63 I HA 0.499 4.667 4.170 -0.004 0.000 0.296 63 I C -0.233 175.913 176.117 0.048 0.000 0.985 63 I CA -0.423 60.895 61.300 0.031 0.000 1.260 63 I CB 1.874 39.878 38.000 0.006 0.000 1.389 63 I HN 0.240 nan 8.210 nan 0.000 0.484 64 V N 5.520 125.494 119.914 0.099 0.000 2.444 64 V HA 0.390 4.508 4.120 -0.004 0.000 0.294 64 V C -0.444 175.734 176.094 0.140 0.000 1.022 64 V CA -0.475 61.884 62.300 0.099 0.000 0.850 64 V CB 2.021 33.891 31.823 0.078 0.000 0.992 64 V HN 0.897 nan 8.190 nan 0.000 0.426 65 C N 5.145 124.522 119.300 0.129 0.000 2.551 65 C HA 0.693 5.151 4.460 -0.004 0.000 0.332 65 C C 0.475 175.564 174.990 0.166 0.000 1.139 65 C CA -0.426 58.690 59.018 0.162 0.000 1.328 65 C CB 1.074 28.909 27.740 0.159 0.000 1.903 65 C HN 1.037 nan 8.230 nan 0.000 0.459 66 S N 3.342 119.149 115.700 0.178 0.000 2.580 66 S HA 0.373 4.840 4.470 -0.004 0.000 0.274 66 S C 0.933 175.676 174.600 0.238 0.000 1.329 66 S CA 0.430 58.720 58.200 0.151 0.000 1.036 66 S CB 1.350 64.603 63.200 0.089 0.000 0.919 66 S HN 1.055 nan 8.310 nan 0.000 0.515 67 T N -0.814 113.841 114.554 0.169 0.000 3.014 67 T HA 0.506 4.854 4.350 -0.004 0.000 0.250 67 T C 1.222 175.984 174.700 0.104 0.000 1.060 67 T CA 0.272 62.504 62.100 0.219 0.000 1.040 67 T CB -0.982 67.963 68.868 0.129 0.000 0.971 67 T HN 1.925 nan 8.240 nan 0.000 0.497 68 G N 1.604 110.393 108.800 -0.018 0.000 2.855 68 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.352 68 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.352 68 G C -0.508 174.372 174.900 -0.033 0.000 1.415 68 G CA -0.496 44.554 45.100 -0.084 0.000 0.871 68 G HN 0.661 nan 8.290 nan 0.000 0.543 69 I N 2.014 122.556 120.570 -0.048 0.000 2.496 69 I HA 0.504 4.672 4.170 -0.004 0.000 0.285 69 I C 1.123 177.231 176.117 -0.014 0.000 1.080 69 I CA 1.341 62.624 61.300 -0.028 0.000 1.404 69 I CB 0.645 38.619 38.000 -0.044 0.000 1.403 69 I HN 1.929 nan 8.210 nan 0.000 0.539 70 G N 3.764 112.564 108.800 0.000 0.000 2.674 70 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.686 70 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.686 70 G C 0.480 175.385 174.900 0.008 0.000 1.195 70 G CA -0.514 44.587 45.100 0.003 0.000 0.776 70 G HN 0.931 nan 8.290 nan 0.000 0.654 71 G N 0.863 109.664 108.800 0.001 0.000 2.469 71 G HA2 0.009 3.966 3.960 -0.004 0.000 0.219 71 G HA3 0.009 3.966 3.960 -0.004 0.000 0.219 71 G C 0.156 175.060 174.900 0.007 0.000 1.150 71 G CA 2.173 47.271 45.100 -0.003 0.000 0.763 71 G HN 0.687 nan 8.290 nan 0.000 0.561 72 P HA -0.119 nan 4.420 nan 0.000 0.214 72 P C 2.404 179.733 177.300 0.048 0.000 1.163 72 P CA 2.417 65.526 63.100 0.015 0.000 0.883 72 P CB -0.239 31.466 31.700 0.008 0.000 0.788 73 S N -2.546 113.198 115.700 0.073 0.000 2.436 73 S HA -0.050 4.417 4.470 -0.004 0.000 0.228 73 S C 1.931 176.663 174.600 0.220 0.000 1.014 73 S CA 1.320 59.631 58.200 0.185 0.000 0.950 73 S CB -1.781 61.506 63.200 0.145 0.000 0.784 73 S HN 0.056 nan 8.310 nan 0.000 0.504 74 T N 3.151 117.768 114.554 0.106 0.000 2.746 74 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 74 T C 2.282 176.971 174.700 -0.019 0.000 1.039 74 T CA 1.865 63.995 62.100 0.051 0.000 1.142 74 T CB -0.664 68.205 68.868 0.002 0.000 0.866 74 T HN 0.786 nan 8.240 nan 0.000 0.444 75 S N 0.855 116.549 115.700 -0.010 0.000 2.423 75 S HA 0.004 4.471 4.470 -0.004 0.000 0.231 75 S C 2.037 176.629 174.600 -0.014 0.000 1.014 75 S CA 0.673 58.863 58.200 -0.016 0.000 0.965 75 S CB -0.661 62.621 63.200 0.136 0.000 0.785 75 S HN 0.501 nan 8.310 nan 0.000 0.495 76 I N 1.778 122.327 120.570 -0.036 0.000 2.233 76 I HA -0.032 4.135 4.170 -0.004 0.000 0.243 76 I C 3.042 179.031 176.117 -0.214 0.000 1.093 76 I CA 1.043 62.262 61.300 -0.135 0.000 1.380 76 I CB -0.544 37.288 38.000 -0.279 0.000 1.067 76 I HN 0.429 nan 8.210 nan 0.000 0.413 77 A N 0.207 122.881 122.820 -0.245 0.000 1.898 77 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 77 A C 2.398 179.948 177.584 -0.057 0.000 1.181 77 A CA 1.456 53.361 52.037 -0.220 0.000 0.620 77 A CB -0.838 18.130 19.000 -0.054 0.000 0.819 77 A HN 0.224 nan 8.150 nan 0.000 0.442 78 V N 0.178 120.021 119.914 -0.118 0.000 2.307 78 V HA -0.220 3.898 4.120 -0.004 0.000 0.245 78 V C 2.633 178.647 176.094 -0.134 0.000 1.045 78 V CA 2.392 64.520 62.300 -0.286 0.000 1.024 78 V CB -0.647 30.796 31.823 -0.633 0.000 0.651 78 V HN 0.758 nan 8.190 nan 0.000 0.449 79 E N 0.942 121.087 120.200 -0.092 0.000 2.051 79 E HA -0.247 4.101 4.350 -0.004 0.000 0.192 79 E C 2.057 178.685 176.600 0.047 0.000 0.991 79 E CA 1.985 58.386 56.400 0.000 0.000 0.799 79 E CB -0.278 29.453 29.700 0.053 0.000 0.748 79 E HN 0.678 nan 8.360 nan 0.000 0.449 80 E N -0.322 119.895 120.200 0.028 0.000 2.158 80 E HA -0.040 4.308 4.350 -0.004 0.000 0.191 80 E C 2.179 178.820 176.600 0.068 0.000 0.982 80 E CA 0.671 57.096 56.400 0.041 0.000 0.823 80 E CB -0.042 29.662 29.700 0.007 0.000 0.766 80 E HN 0.305 nan 8.360 nan 0.000 0.468 81 L N 0.504 121.796 121.223 0.114 0.000 2.156 81 L HA -0.095 4.242 4.340 -0.004 0.000 0.208 81 L C 2.475 179.454 176.870 0.182 0.000 1.095 81 L CA 0.710 55.646 54.840 0.160 0.000 0.770 81 L CB -0.271 41.948 42.059 0.268 0.000 0.914 81 L HN 0.132 nan 8.230 nan 0.000 0.439 82 A N -0.535 122.438 122.820 0.255 0.000 1.930 82 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 82 A C 2.198 179.848 177.584 0.110 0.000 1.175 82 A CA 1.146 53.312 52.037 0.216 0.000 0.627 82 A CB -0.317 18.807 19.000 0.206 0.000 0.815 82 A HN 0.442 nan 8.150 nan 0.000 0.443 83 Q N -1.003 118.849 119.800 0.088 0.000 2.167 83 Q HA -0.065 4.273 4.340 -0.004 0.000 0.202 83 Q C 1.154 177.182 176.000 0.047 0.000 0.970 83 Q CA 0.793 56.633 55.803 0.061 0.000 0.855 83 Q CB -0.141 28.630 28.738 0.056 0.000 0.911 83 Q HN 0.447 nan 8.270 nan 0.000 0.438 84 L N -1.170 120.082 121.223 0.048 0.000 2.591 84 L HA 0.138 4.475 4.340 -0.004 0.000 0.228 84 L C 1.232 178.112 176.870 0.016 0.000 1.133 84 L CA 1.378 56.236 54.840 0.030 0.000 0.880 84 L CB -0.125 41.951 42.059 0.028 0.000 1.033 84 L HN 0.361 nan 8.230 nan 0.000 0.450 85 G N -1.000 107.812 108.800 0.021 0.000 2.154 85 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.186 85 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.186 85 G C 0.276 175.157 174.900 -0.032 0.000 1.000 85 G CA -0.474 44.628 45.100 0.003 0.000 0.664 85 G HN 0.080 nan 8.290 nan 0.000 0.513 86 I N 0.876 121.413 120.570 -0.055 0.000 2.441 86 I HA 0.384 4.552 4.170 -0.004 0.000 0.287 86 I C 1.269 177.279 176.117 -0.178 0.000 1.049 86 I CA -0.091 61.080 61.300 -0.215 0.000 1.381 86 I CB 1.204 38.949 38.000 -0.424 0.000 1.409 86 I HN 0.069 nan 8.210 nan 0.000 0.523 87 R N 2.910 123.286 120.500 -0.207 0.000 2.394 87 R HA 0.193 4.531 4.340 -0.004 0.000 0.220 87 R C -0.192 176.073 176.300 -0.059 0.000 0.887 87 R CA 0.255 56.322 56.100 -0.055 0.000 1.034 87 R CB 0.543 30.832 30.300 -0.019 0.000 1.179 87 R HN 0.516 nan 8.270 nan 0.000 0.561 88 T N 1.410 115.814 114.554 -0.251 0.000 2.840 88 T HA 0.563 4.910 4.350 -0.004 0.000 0.287 88 T C -0.908 173.599 174.700 -0.322 0.000 0.991 88 T CA -0.312 61.706 62.100 -0.136 0.000 0.964 88 T CB 1.146 69.963 68.868 -0.085 0.000 0.954 88 T HN -0.156 nan 8.240 nan 0.000 0.438 89 F N 2.563 122.510 119.950 -0.005 0.000 2.482 89 F HA 0.611 5.132 4.527 -0.010 0.000 0.331 89 F C -0.166 175.630 175.800 -0.006 0.000 1.115 89 F CA -1.124 56.872 58.000 -0.006 0.000 0.955 89 F CB 1.446 40.438 39.000 -0.014 0.000 1.136 89 F HN 0.210 nan 8.300 nan 0.000 0.452 90 L N 4.055 125.363 121.223 0.141 0.000 2.345 90 L HA 0.482 4.819 4.340 -0.004 0.000 0.274 90 L C -0.150 176.770 176.870 0.083 0.000 0.999 90 L CA -0.658 54.232 54.840 0.084 0.000 0.849 90 L CB 1.716 43.796 42.059 0.036 0.000 1.220 90 L HN 0.593 nan 8.230 nan 0.000 0.422 91 R N 4.181 124.726 120.500 0.074 0.000 2.340 91 R HA 0.433 4.770 4.340 -0.004 0.000 0.300 91 R C -0.837 175.485 176.300 0.036 0.000 1.069 91 R CA -0.298 55.836 56.100 0.055 0.000 0.984 91 R CB 0.993 31.317 30.300 0.040 0.000 1.003 91 R HN 0.529 nan 8.270 nan 0.000 0.459 92 I N 4.600 125.189 120.570 0.032 0.000 2.406 92 I HA 0.550 4.718 4.170 -0.004 0.000 0.290 92 I C -0.711 175.418 176.117 0.020 0.000 0.999 92 I CA -0.091 61.222 61.300 0.022 0.000 1.124 92 I CB 1.340 39.349 38.000 0.015 0.000 1.289 92 I HN 0.880 nan 8.210 nan 0.000 0.441 93 G N 4.759 113.570 108.800 0.020 0.000 2.949 93 G HA2 0.676 4.634 3.960 -0.004 0.000 0.285 93 G HA3 0.676 4.634 3.960 -0.004 0.000 0.285 93 G C -0.881 174.032 174.900 0.021 0.000 1.395 93 G CA -0.393 44.719 45.100 0.019 0.000 0.901 93 G HN 0.612 nan 8.290 nan 0.000 0.519 94 T N -2.917 111.651 114.554 0.024 0.000 2.952 94 T HA 0.772 5.120 4.350 -0.004 0.000 0.286 94 T C -0.299 174.424 174.700 0.039 0.000 1.024 94 T CA -0.619 61.498 62.100 0.029 0.000 1.029 94 T CB 2.073 70.960 68.868 0.030 0.000 1.094 94 T HN 0.893 nan 8.240 nan 0.000 0.515 95 T N -0.772 113.803 114.554 0.036 0.000 2.786 95 T HA 0.626 4.974 4.350 -0.004 0.000 0.316 95 T C -0.960 173.752 174.700 0.021 0.000 1.503 95 T CA -0.407 61.712 62.100 0.031 0.000 1.019 95 T CB 1.298 70.175 68.868 0.015 0.000 1.415 95 T HN 1.196 nan 8.240 nan 0.000 0.496 96 G N 1.481 110.292 108.800 0.018 0.000 2.437 96 G HA2 0.660 4.618 3.960 -0.004 0.000 0.315 96 G HA3 0.660 4.618 3.960 -0.004 0.000 0.315 96 G C -0.038 174.861 174.900 -0.003 0.000 1.210 96 G CA -0.143 44.962 45.100 0.008 0.000 0.943 96 G HN 0.970 nan 8.290 nan 0.000 0.471 97 A N 2.266 125.062 122.820 -0.040 0.000 2.425 97 A HA 0.508 4.825 4.320 -0.004 0.000 0.249 97 A C 1.077 178.619 177.584 -0.070 0.000 1.084 97 A CA -0.320 51.663 52.037 -0.090 0.000 0.781 97 A CB 0.142 19.061 19.000 -0.135 0.000 1.019 97 A HN 1.322 nan 8.150 nan 0.000 0.490 98 I N -1.888 118.621 120.570 -0.102 0.000 4.009 98 I HA 0.269 4.437 4.170 -0.004 0.000 0.331 98 I C -0.216 175.861 176.117 -0.066 0.000 1.462 98 I CA -0.308 60.954 61.300 -0.064 0.000 1.117 98 I CB 0.180 38.127 38.000 -0.089 0.000 1.091 98 I HN 0.344 nan 8.210 nan 0.000 0.410 99 Q N 2.309 122.035 119.800 -0.124 0.000 2.337 99 Q HA 0.412 4.750 4.340 -0.004 0.000 0.266 99 Q C -1.988 173.926 176.000 -0.143 0.000 1.023 99 Q CA -1.982 53.752 55.803 -0.115 0.000 0.829 99 Q CB 2.246 30.884 28.738 -0.167 0.000 1.306 99 Q HN -0.017 nan 8.270 nan 0.000 0.449 100 P HA -0.153 nan 4.420 nan 0.000 0.223 100 P C 0.824 178.121 177.300 -0.005 0.000 1.151 100 P CA 1.393 64.487 63.100 -0.009 0.000 0.787 100 P CB 0.110 31.831 31.700 0.036 0.000 0.788 101 H N -1.284 117.751 119.070 -0.059 0.000 2.551 101 H HA 0.200 4.756 4.556 -0.000 0.000 0.266 101 H C 0.613 175.885 175.328 -0.094 0.000 0.964 101 H CA -0.212 55.807 56.048 -0.049 0.000 1.180 101 H CB -0.573 29.174 29.762 -0.024 0.000 1.408 101 H HN 0.119 nan 8.280 nan 0.000 0.563 102 I N 2.863 123.078 120.570 -0.592 0.000 2.365 102 I HA 0.065 4.232 4.170 -0.004 0.000 0.291 102 I C -0.155 175.844 176.117 -0.198 0.000 1.004 102 I CA -0.486 60.499 61.300 -0.525 0.000 1.311 102 I CB 0.948 38.548 38.000 -0.666 0.000 1.401 102 I HN 0.066 nan 8.210 nan 0.000 0.491 103 N N 4.392 123.044 118.700 -0.080 0.000 2.472 103 N HA 0.362 5.100 4.740 -0.004 0.000 0.289 103 N C -0.653 174.834 175.510 -0.038 0.000 1.156 103 N CA -0.612 52.415 53.050 -0.037 0.000 0.940 103 N CB 1.933 40.419 38.487 -0.003 0.000 1.200 103 N HN 0.162 nan 8.380 nan 0.000 0.511 104 V N 0.859 120.753 119.914 -0.033 0.000 2.655 104 V HA 0.291 4.409 4.120 -0.004 0.000 0.300 104 V C 1.485 177.554 176.094 -0.042 0.000 1.044 104 V CA 1.397 63.679 62.300 -0.029 0.000 1.095 104 V CB 0.306 32.118 31.823 -0.019 0.000 0.952 104 V HN 1.026 nan 8.190 nan 0.000 0.485 105 G N 3.761 112.532 108.800 -0.050 0.000 2.234 105 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.235 105 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.235 105 G C -0.014 174.808 174.900 -0.130 0.000 0.997 105 G CA 0.030 45.070 45.100 -0.100 0.000 0.623 105 G HN 0.659 nan 8.290 nan 0.000 0.514 106 D N 0.134 120.500 120.400 -0.057 0.000 2.357 106 D HA 0.501 5.138 4.640 -0.004 0.000 0.242 106 D C 0.477 176.792 176.300 0.025 0.000 1.153 106 D CA 0.057 54.054 54.000 -0.005 0.000 0.918 106 D CB 1.662 42.528 40.800 0.110 0.000 1.181 106 D HN 0.216 nan 8.370 nan 0.000 0.435 107 V N 2.085 122.032 119.914 0.054 0.000 2.384 107 V HA 0.320 4.438 4.120 -0.004 0.000 0.287 107 V C -0.034 176.108 176.094 0.081 0.000 1.020 107 V CA -0.682 61.656 62.300 0.063 0.000 0.850 107 V CB 1.116 32.982 31.823 0.072 0.000 0.987 107 V HN 0.266 nan 8.190 nan 0.000 0.436 108 L N 5.645 126.907 121.223 0.065 0.000 2.325 108 L HA 0.597 4.934 4.340 -0.004 0.000 0.281 108 L C -0.644 176.249 176.870 0.037 0.000 1.004 108 L CA -0.736 54.144 54.840 0.066 0.000 0.823 108 L CB 1.967 44.047 42.059 0.035 0.000 1.236 108 L HN 0.345 nan 8.230 nan 0.000 0.415 109 V N 2.064 122.000 119.914 0.036 0.000 2.370 109 V HA 0.278 4.395 4.120 -0.004 0.000 0.279 109 V C 0.387 176.490 176.094 0.014 0.000 1.029 109 V CA -0.377 61.934 62.300 0.017 0.000 0.870 109 V CB 1.653 33.480 31.823 0.006 0.000 0.984 109 V HN 0.710 nan 8.190 nan 0.000 0.451 110 T N 3.517 118.074 114.554 0.005 0.000 2.743 110 T HA 0.185 4.532 4.350 -0.004 0.000 0.293 110 T C 1.355 176.057 174.700 0.004 0.000 0.945 110 T CA 0.218 62.318 62.100 -0.001 0.000 1.030 110 T CB 1.152 70.015 68.868 -0.008 0.000 0.912 110 T HN 0.978 nan 8.240 nan 0.000 0.483 111 T N 0.729 115.288 114.554 0.007 0.000 2.942 111 T HA 0.454 4.802 4.350 -0.004 0.000 0.265 111 T C 0.706 175.414 174.700 0.013 0.000 1.062 111 T CA 0.312 62.423 62.100 0.018 0.000 1.139 111 T CB 0.140 69.024 68.868 0.027 0.000 0.883 111 T HN 0.777 nan 8.240 nan 0.000 0.468 112 A N -0.094 122.724 122.820 -0.004 0.000 2.583 112 A HA 0.645 4.962 4.320 -0.004 0.000 0.292 112 A C -1.006 176.557 177.584 -0.036 0.000 1.045 112 A CA -0.867 51.163 52.037 -0.012 0.000 0.672 112 A CB 1.040 20.032 19.000 -0.013 0.000 1.283 112 A HN 0.224 nan 8.150 nan 0.000 0.419 113 S N -0.351 115.325 115.700 -0.040 0.000 2.536 113 S HA 0.638 5.105 4.470 -0.004 0.000 0.298 113 S C -0.401 174.140 174.600 -0.097 0.000 1.083 113 S CA -0.603 57.553 58.200 -0.074 0.000 0.995 113 S CB 1.739 64.908 63.200 -0.052 0.000 1.058 113 S HN 0.940 nan 8.310 nan 0.000 0.488 114 V N 2.940 122.742 119.914 -0.186 0.000 2.455 114 V HA 0.238 4.356 4.120 -0.004 0.000 0.273 114 V C 0.462 176.466 176.094 -0.149 0.000 1.045 114 V CA -0.241 61.909 62.300 -0.250 0.000 0.976 114 V CB 0.126 31.584 31.823 -0.608 0.000 0.993 114 V HN 0.695 nan 8.190 nan 0.000 0.475 115 R N 5.456 125.926 120.500 -0.049 0.000 2.608 115 R HA 0.319 4.657 4.340 -0.004 0.000 0.277 115 R C 0.036 176.378 176.300 0.070 0.000 1.341 115 R CA -0.131 55.982 56.100 0.020 0.000 1.199 115 R CB 0.076 30.412 30.300 0.060 0.000 1.156 115 R HN 0.667 nan 8.270 nan 0.000 0.558 116 L N 2.602 123.871 121.223 0.077 0.000 2.851 116 L HA 0.137 4.475 4.340 -0.004 0.000 0.237 116 L C 0.152 177.113 176.870 0.152 0.000 1.257 116 L CA -0.214 54.742 54.840 0.193 0.000 1.061 116 L CB -0.789 41.420 42.059 0.250 0.000 1.372 116 L HN 0.537 nan 8.230 nan 0.000 0.493 117 D N -1.554 118.908 120.400 0.103 0.000 2.497 117 D HA 0.313 4.950 4.640 -0.004 0.000 0.243 117 D C 0.707 177.044 176.300 0.061 0.000 1.039 117 D CA -0.405 53.635 54.000 0.066 0.000 1.052 117 D CB 1.837 42.658 40.800 0.035 0.000 1.344 117 D HN -0.069 nan 8.370 nan 0.000 0.553 118 G N -0.827 107.984 108.800 0.018 0.000 2.651 118 G HA2 0.203 4.160 3.960 -0.004 0.000 0.207 118 G HA3 0.203 4.160 3.960 -0.004 0.000 0.207 118 G C 1.317 176.136 174.900 -0.134 0.000 1.131 118 G CA 0.629 45.720 45.100 -0.015 0.000 0.816 118 G HN 0.621 nan 8.290 nan 0.000 0.534 119 A N 1.762 124.483 122.820 -0.165 0.000 1.933 119 A HA -0.029 4.288 4.320 -0.004 0.000 0.218 119 A C 2.702 180.330 177.584 0.072 0.000 1.175 119 A CA 2.486 54.395 52.037 -0.213 0.000 0.628 119 A CB -0.756 18.210 19.000 -0.057 0.000 0.814 119 A HN 0.729 nan 8.150 nan 0.000 0.444 120 S N 0.399 116.168 115.700 0.115 0.000 2.383 120 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 120 S C 1.813 176.551 174.600 0.230 0.000 1.030 120 S CA 1.607 59.925 58.200 0.197 0.000 1.002 120 S CB -0.878 62.390 63.200 0.113 0.000 0.829 120 S HN 0.458 nan 8.310 nan 0.000 0.467 121 L N 0.982 122.309 121.223 0.172 0.000 2.187 121 L HA -0.101 4.237 4.340 -0.004 0.000 0.213 121 L C 2.500 179.486 176.870 0.193 0.000 1.100 121 L CA 1.503 56.451 54.840 0.180 0.000 0.765 121 L CB -0.835 41.336 42.059 0.187 0.000 0.904 121 L HN 0.521 nan 8.230 nan 0.000 0.437 122 H N -1.839 117.190 119.070 -0.069 0.000 2.563 122 H HA -0.037 4.518 4.556 -0.001 0.000 0.272 122 H C 1.286 176.246 175.328 -0.614 0.000 1.005 122 H CA 0.496 56.353 56.048 -0.317 0.000 1.171 122 H CB 0.287 29.812 29.762 -0.395 0.000 1.351 122 H HN 0.345 nan 8.280 nan 0.000 0.602 123 F N -0.429 119.551 119.950 0.050 0.000 2.711 123 F HA 0.441 4.966 4.527 -0.003 0.000 0.296 123 F C 0.801 176.526 175.800 -0.126 0.000 1.096 123 F CA 0.044 58.016 58.000 -0.048 0.000 1.280 123 F CB 1.071 40.028 39.000 -0.072 0.000 1.060 123 F HN -0.026 nan 8.300 nan 0.000 0.608 124 A N 0.299 123.153 122.820 0.058 0.000 2.594 124 A HA 0.611 4.928 4.320 -0.004 0.000 0.296 124 A C -2.839 174.776 177.584 0.052 0.000 1.061 124 A CA -1.322 50.684 52.037 -0.052 0.000 0.689 124 A CB 0.604 19.417 19.000 -0.311 0.000 1.280 124 A HN -0.182 nan 8.150 nan 0.000 0.406 125 P HA 0.160 nan 4.420 nan 0.000 0.272 125 P C 0.862 178.245 177.300 0.139 0.000 1.240 125 P CA -0.311 62.844 63.100 0.092 0.000 0.791 125 P CB 0.681 32.430 31.700 0.081 0.000 0.978 126 L N 1.593 122.887 121.223 0.119 0.000 2.127 126 L HA -0.195 4.142 4.340 -0.004 0.000 0.211 126 L C 2.240 179.191 176.870 0.135 0.000 1.089 126 L CA 1.846 56.761 54.840 0.125 0.000 0.757 126 L CB -1.305 40.816 42.059 0.102 0.000 0.899 126 L HN 0.460 nan 8.230 nan 0.000 0.434 127 E N -1.071 119.207 120.200 0.129 0.000 2.333 127 E HA -0.258 4.089 4.350 -0.004 0.000 0.198 127 E C 0.703 177.379 176.600 0.126 0.000 1.007 127 E CA 0.177 56.643 56.400 0.109 0.000 0.845 127 E CB -0.761 28.993 29.700 0.090 0.000 0.766 127 E HN 0.428 nan 8.360 nan 0.000 0.507 128 F N 4.082 124.056 119.950 0.040 0.000 2.456 128 F HA 0.203 4.726 4.527 -0.006 0.000 0.358 128 F C -1.961 173.858 175.800 0.032 0.000 1.095 128 F CA -2.609 55.413 58.000 0.038 0.000 1.216 128 F CB 0.729 39.757 39.000 0.046 0.000 1.125 128 F HN -0.157 nan 8.300 nan 0.000 0.549 129 P HA 0.134 nan 4.420 nan 0.000 0.276 129 P C -1.151 176.162 177.300 0.023 0.000 1.243 129 P CA -0.340 62.676 63.100 -0.139 0.000 0.768 129 P CB 1.157 32.713 31.700 -0.241 0.000 0.856 130 A N 4.201 127.068 122.820 0.080 0.000 3.026 130 A HA 0.247 4.564 4.320 -0.004 0.000 0.272 130 A C 0.295 177.904 177.584 0.043 0.000 1.782 130 A CA -0.262 51.830 52.037 0.093 0.000 1.451 130 A CB -0.960 18.074 19.000 0.057 0.000 1.081 130 A HN 0.481 nan 8.150 nan 0.000 0.611 131 V N 1.947 121.889 119.914 0.047 0.000 2.532 131 V HA 0.710 4.828 4.120 -0.004 0.000 0.295 131 V C 0.634 176.758 176.094 0.049 0.000 1.041 131 V CA -0.240 62.075 62.300 0.025 0.000 0.926 131 V CB 1.426 33.243 31.823 -0.009 0.000 0.992 131 V HN 0.936 nan 8.190 nan 0.000 0.457 132 A N 4.208 127.054 122.820 0.044 0.000 2.366 132 A HA 0.368 4.685 4.320 -0.004 0.000 0.249 132 A C 0.081 177.710 177.584 0.075 0.000 1.084 132 A CA -0.104 51.963 52.037 0.049 0.000 0.794 132 A CB 0.098 19.117 19.000 0.033 0.000 1.034 132 A HN 1.044 nan 8.150 nan 0.000 0.491 133 D N 0.125 120.571 120.400 0.077 0.000 2.424 133 D HA 0.133 4.771 4.640 -0.004 0.000 0.244 133 D C 0.668 177.037 176.300 0.115 0.000 1.134 133 D CA -0.044 54.019 54.000 0.104 0.000 0.881 133 D CB 0.174 41.027 40.800 0.088 0.000 1.191 133 D HN 0.406 nan 8.370 nan 0.000 0.445 134 F N 2.959 122.920 119.950 0.018 0.000 2.171 134 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 134 F C 1.794 177.602 175.800 0.013 0.000 1.090 134 F CA 1.328 59.336 58.000 0.012 0.000 1.293 134 F CB 0.125 39.130 39.000 0.009 0.000 1.013 134 F HN 0.530 nan 8.300 nan 0.000 0.486 135 E N -0.432 119.776 120.200 0.013 0.000 2.077 135 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 135 E C 2.331 178.855 176.600 -0.127 0.000 0.989 135 E CA 1.584 57.929 56.400 -0.090 0.000 0.800 135 E CB -0.466 29.256 29.700 0.037 0.000 0.746 135 E HN 0.452 nan 8.360 nan 0.000 0.452 136 C N 0.408 119.673 119.300 -0.058 0.000 2.429 136 C HA -0.100 4.357 4.460 -0.004 0.000 0.277 136 C C 2.844 177.783 174.990 -0.085 0.000 1.262 136 C CA 1.062 60.052 59.018 -0.047 0.000 1.733 136 C CB -0.948 26.793 27.740 0.001 0.000 2.010 136 C HN 0.503 nan 8.230 nan 0.000 0.483 137 T N 0.397 114.882 114.554 -0.115 0.000 2.777 137 T HA -0.154 4.193 4.350 -0.004 0.000 0.266 137 T C 1.852 176.438 174.700 -0.191 0.000 1.040 137 T CA 2.084 64.109 62.100 -0.125 0.000 1.141 137 T CB -0.507 68.298 68.868 -0.105 0.000 0.868 137 T HN 0.565 nan 8.240 nan 0.000 0.444 138 T N 1.938 116.286 114.554 -0.345 0.000 2.720 138 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 138 T C 2.350 176.938 174.700 -0.188 0.000 1.037 138 T CA 1.274 63.164 62.100 -0.350 0.000 1.144 138 T CB -0.523 68.010 68.868 -0.559 0.000 0.864 138 T HN 0.436 nan 8.240 nan 0.000 0.444 139 A N 0.769 123.499 122.820 -0.150 0.000 1.933 139 A HA 0.047 4.365 4.320 -0.004 0.000 0.218 139 A C 2.277 179.819 177.584 -0.069 0.000 1.175 139 A CA 1.104 53.087 52.037 -0.090 0.000 0.628 139 A CB -0.700 18.259 19.000 -0.069 0.000 0.814 139 A HN 0.481 nan 8.150 nan 0.000 0.444 140 L N -0.795 120.387 121.223 -0.069 0.000 2.027 140 L HA -0.135 4.203 4.340 -0.004 0.000 0.206 140 L C 2.544 179.388 176.870 -0.044 0.000 1.074 140 L CA 0.972 55.784 54.840 -0.046 0.000 0.745 140 L CB -0.542 41.495 42.059 -0.036 0.000 0.898 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.078 119.802 119.914 -0.058 0.000 2.261 141 V HA -0.296 3.822 4.120 -0.004 0.000 0.246 141 V C 2.351 178.418 176.094 -0.045 0.000 1.047 141 V CA 1.946 64.216 62.300 -0.049 0.000 1.015 141 V CB -0.469 31.317 31.823 -0.061 0.000 0.642 141 V HN 0.445 nan 8.190 nan 0.000 0.446 142 E N -0.045 120.123 120.200 -0.054 0.000 2.150 142 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 142 E C 2.290 178.869 176.600 -0.036 0.000 0.985 142 E CA 1.153 57.527 56.400 -0.043 0.000 0.814 142 E CB -0.315 29.357 29.700 -0.048 0.000 0.752 142 E HN 0.605 nan 8.360 nan 0.000 0.466 143 A N 1.414 124.211 122.820 -0.037 0.000 1.902 143 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 143 A C 2.381 179.947 177.584 -0.030 0.000 1.181 143 A CA 1.649 53.665 52.037 -0.034 0.000 0.623 143 A CB -0.634 18.346 19.000 -0.034 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 A N -0.058 122.747 122.820 -0.024 0.000 1.902 144 A HA -0.169 4.148 4.320 -0.004 0.000 0.217 144 A C 2.094 179.671 177.584 -0.013 0.000 1.181 144 A CA 2.209 54.239 52.037 -0.012 0.000 0.623 144 A CB -0.458 18.539 19.000 -0.005 0.000 0.818 144 A HN 0.533 nan 8.150 nan 0.000 0.443 145 K N 0.598 120.986 120.400 -0.020 0.000 2.147 145 K HA -0.145 4.173 4.320 -0.004 0.000 0.205 145 K C 2.190 178.780 176.600 -0.017 0.000 1.049 145 K CA 1.915 58.191 56.287 -0.019 0.000 0.936 145 K CB -0.251 32.236 32.500 -0.022 0.000 0.722 145 K HN 0.578 nan 8.250 nan 0.000 0.446 146 S N 0.684 116.370 115.700 -0.022 0.000 2.387 146 S HA -0.124 4.344 4.470 -0.004 0.000 0.226 146 S C 1.899 176.484 174.600 -0.026 0.000 1.026 146 S CA 0.939 59.126 58.200 -0.023 0.000 0.972 146 S CB -0.667 62.518 63.200 -0.026 0.000 0.814 146 S HN 0.536 nan 8.310 nan 0.000 0.477 147 I N -2.071 118.479 120.570 -0.032 0.000 3.793 147 I HA 0.511 4.678 4.170 -0.004 0.000 0.315 147 I C 1.356 177.461 176.117 -0.019 0.000 1.275 147 I CA 0.213 61.487 61.300 -0.044 0.000 1.214 147 I CB -0.656 37.291 38.000 -0.088 0.000 1.018 147 I HN 0.380 nan 8.210 nan 0.000 0.439 148 G N 1.784 110.584 108.800 -0.001 0.000 2.176 148 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.252 148 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.252 148 G C 0.352 175.288 174.900 0.060 0.000 1.024 148 G CA 0.101 45.212 45.100 0.018 0.000 0.755 148 G HN 0.960 nan 8.290 nan 0.000 0.507 149 A N 0.116 122.991 122.820 0.091 0.000 2.388 149 A HA 0.708 5.026 4.320 -0.004 0.000 0.257 149 A C 0.972 178.586 177.584 0.049 0.000 1.095 149 A CA 0.971 53.121 52.037 0.189 0.000 0.791 149 A CB 0.500 19.666 19.000 0.276 0.000 1.029 149 A HN 1.768 nan 8.150 nan 0.000 0.489 150 T N 1.878 116.431 114.554 -0.001 0.000 2.799 150 T HA 0.473 4.820 4.350 -0.004 0.000 0.296 150 T C 0.062 174.679 174.700 -0.138 0.000 0.947 150 T CA 0.265 62.316 62.100 -0.081 0.000 1.141 150 T CB -0.473 68.354 68.868 -0.069 0.000 0.891 150 T HN 0.629 nan 8.240 nan 0.000 0.533 151 T N 5.577 119.979 114.554 -0.253 0.000 2.900 151 T HA 0.494 4.841 4.350 -0.004 0.000 0.295 151 T C -1.050 173.380 174.700 -0.449 0.000 1.044 151 T CA -0.811 61.159 62.100 -0.217 0.000 0.995 151 T CB 1.148 69.961 68.868 -0.091 0.000 1.072 151 T HN 0.740 nan 8.240 nan 0.000 0.473 152 H N 0.262 119.343 119.070 0.018 0.000 2.768 152 H HA 0.624 5.176 4.556 -0.008 0.000 0.371 152 H C -1.211 174.128 175.328 0.018 0.000 1.151 152 H CA -0.692 55.375 56.048 0.032 0.000 1.165 152 H CB 2.091 31.877 29.762 0.040 0.000 1.722 152 H HN 0.268 nan 8.280 nan 0.000 0.543 153 V N 1.760 121.753 119.914 0.131 0.000 2.444 153 V HA 0.681 4.799 4.120 -0.004 0.000 0.294 153 V C 0.391 176.527 176.094 0.069 0.000 1.022 153 V CA -0.229 62.114 62.300 0.071 0.000 0.850 153 V CB 1.302 33.148 31.823 0.039 0.000 0.992 153 V HN 1.103 nan 8.190 nan 0.000 0.426 154 G N 3.240 112.067 108.800 0.044 0.000 2.364 154 G HA2 0.453 4.411 3.960 -0.004 0.000 0.286 154 G HA3 0.453 4.411 3.960 -0.004 0.000 0.286 154 G C -1.455 173.445 174.900 0.000 0.000 1.241 154 G CA -0.423 44.694 45.100 0.028 0.000 0.887 154 G HN 0.472 nan 8.290 nan 0.000 0.484 155 V N 0.675 120.579 119.914 -0.017 0.000 2.607 155 V HA 0.653 4.771 4.120 -0.004 0.000 0.289 155 V C 0.181 176.222 176.094 -0.089 0.000 1.053 155 V CA -0.070 62.201 62.300 -0.049 0.000 0.996 155 V CB 1.396 33.189 31.823 -0.050 0.000 0.995 155 V HN 0.753 nan 8.190 nan 0.000 0.476 156 T N 3.432 117.918 114.554 -0.113 0.000 2.824 156 T HA 0.629 4.977 4.350 -0.004 0.000 0.282 156 T C -0.116 174.455 174.700 -0.214 0.000 0.993 156 T CA -0.287 61.727 62.100 -0.144 0.000 0.967 156 T CB 1.600 70.417 68.868 -0.085 0.000 0.960 156 T HN 0.919 nan 8.240 nan 0.000 0.441 157 A N 2.410 125.044 122.820 -0.311 0.000 2.309 157 A HA 0.608 4.926 4.320 -0.004 0.000 0.290 157 A C 0.420 177.955 177.584 -0.082 0.000 1.206 157 A CA -0.387 51.439 52.037 -0.352 0.000 0.850 157 A CB 0.318 18.927 19.000 -0.652 0.000 1.118 157 A HN 0.631 nan 8.150 nan 0.000 0.523 158 S N 1.981 117.641 115.700 -0.066 0.000 2.520 158 S HA 0.498 4.965 4.470 -0.004 0.000 0.324 158 S C -0.108 174.505 174.600 0.022 0.000 1.069 158 S CA -0.332 57.865 58.200 -0.004 0.000 1.121 158 S CB 0.301 63.489 63.200 -0.019 0.000 0.971 158 S HN 0.949 nan 8.310 nan 0.000 0.463 159 S N 3.227 118.941 115.700 0.025 0.000 2.475 159 S HA 0.345 4.812 4.470 -0.004 0.000 0.298 159 S C 0.494 175.076 174.600 -0.030 0.000 1.119 159 S CA -0.619 57.573 58.200 -0.014 0.000 1.085 159 S CB 1.133 64.262 63.200 -0.119 0.000 1.028 159 S HN 0.678 nan 8.310 nan 0.000 0.489 160 D N 2.164 122.553 120.400 -0.019 0.000 2.371 160 D HA 0.082 4.719 4.640 -0.004 0.000 0.221 160 D C 0.808 177.091 176.300 -0.028 0.000 0.986 160 D CA 0.902 54.896 54.000 -0.011 0.000 0.899 160 D CB 0.135 40.943 40.800 0.014 0.000 0.902 160 D HN 0.727 nan 8.370 nan 0.000 0.530 161 T N -4.026 110.479 114.554 -0.082 0.000 2.916 161 T HA 0.292 4.640 4.350 -0.004 0.000 0.292 161 T C 0.569 175.209 174.700 -0.100 0.000 1.055 161 T CA -0.874 61.190 62.100 -0.059 0.000 1.009 161 T CB 1.250 70.073 68.868 -0.075 0.000 1.118 161 T HN -0.156 nan 8.240 nan 0.000 0.497 162 F N -0.081 119.729 119.950 -0.233 0.000 2.335 162 F HA 0.187 4.704 4.527 -0.018 0.000 0.296 162 F C 1.097 176.574 175.800 -0.538 0.000 1.091 162 F CA 0.758 58.505 58.000 -0.422 0.000 1.399 162 F CB -0.135 38.530 39.000 -0.558 0.000 1.067 162 F HN 0.668 nan 8.300 nan 0.000 0.520 163 Y N 0.616 120.877 120.300 -0.065 0.000 2.380 163 Y HA 0.136 4.689 4.550 0.006 0.000 0.255 163 Y C -0.435 175.293 175.900 -0.287 0.000 1.051 163 Y CA 0.404 58.419 58.100 -0.141 0.000 1.097 163 Y CB -2.046 36.410 38.460 -0.006 0.000 1.034 163 Y HN -0.208 nan 8.280 nan 0.000 0.479 164 P HA -0.065 nan 4.420 nan 0.000 0.219 164 P C 1.465 178.495 177.300 -0.450 0.000 1.150 164 P CA 2.124 65.086 63.100 -0.230 0.000 0.814 164 P CB -0.177 31.449 31.700 -0.124 0.000 0.787 165 G N 0.092 108.515 108.800 -0.628 0.000 2.471 165 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.219 165 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.219 165 G C 1.327 175.819 174.900 -0.680 0.000 1.125 165 G CA 0.260 44.752 45.100 -1.014 0.000 0.775 165 G HN 0.372 nan 8.290 nan 0.000 0.548 166 Q N -0.373 118.989 119.800 -0.729 0.000 2.189 166 Q HA 0.210 4.548 4.340 -0.004 0.000 0.221 166 Q C -0.099 175.545 176.000 -0.594 0.000 0.848 166 Q CA -0.298 54.822 55.803 -1.139 0.000 1.007 166 Q CB 0.441 28.421 28.738 -1.263 0.000 1.116 166 Q HN 0.571 nan 8.270 nan 0.000 0.481 167 E N 1.816 121.795 120.200 -0.368 0.000 2.183 167 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 167 E C -0.942 175.443 176.600 -0.359 0.000 1.364 167 E CA 0.189 56.406 56.400 -0.306 0.000 0.700 167 E CB -0.326 29.340 29.700 -0.056 0.000 1.106 167 E HN 0.340 nan 8.360 nan 0.000 0.347 168 R N 0.394 120.680 120.500 -0.356 0.000 2.312 168 R HA 0.222 4.560 4.340 -0.004 0.000 0.311 168 R C 0.182 176.325 176.300 -0.262 0.000 1.004 168 R CA -0.258 55.731 56.100 -0.184 0.000 0.902 168 R CB 0.563 30.851 30.300 -0.020 0.000 1.073 168 R HN 0.218 nan 8.270 nan 0.000 0.457 169 Y N -0.499 119.834 120.300 0.055 0.000 2.462 169 Y HA 0.046 4.595 4.550 -0.002 0.000 0.253 169 Y C 0.642 176.565 175.900 0.038 0.000 1.095 169 Y CA -0.164 57.961 58.100 0.041 0.000 1.283 169 Y CB 0.497 38.972 38.460 0.026 0.000 1.138 169 Y HN 0.497 nan 8.280 nan 0.000 0.522 170 D N 1.704 122.216 120.400 0.187 0.000 2.545 170 D HA 0.126 4.763 4.640 -0.004 0.000 0.227 170 D C -0.102 176.249 176.300 0.084 0.000 1.150 170 D CA 0.324 54.401 54.000 0.128 0.000 1.046 170 D CB -0.191 40.686 40.800 0.128 0.000 1.098 170 D HN 0.267 nan 8.370 nan 0.000 0.502 171 T N -1.317 113.261 114.554 0.039 0.000 2.812 171 T HA 0.130 4.477 4.350 -0.004 0.000 0.294 171 T C 0.906 175.608 174.700 0.004 0.000 1.159 171 T CA -0.818 61.259 62.100 -0.039 0.000 1.008 171 T CB 0.484 69.306 68.868 -0.077 0.000 1.289 171 T HN 0.072 nan 8.240 nan 0.000 0.514 172 Y N 1.927 122.158 120.300 -0.115 0.000 2.069 172 Y HA -0.201 4.346 4.550 -0.005 0.000 0.278 172 Y C 2.743 178.622 175.900 -0.035 0.000 1.175 172 Y CA 2.963 61.020 58.100 -0.072 0.000 1.134 172 Y CB -0.658 37.750 38.460 -0.087 0.000 0.965 172 Y HN 0.772 nan 8.280 nan 0.000 0.498 173 S N -1.323 114.284 115.700 -0.155 0.000 2.439 173 S HA 0.168 4.636 4.470 -0.004 0.000 0.224 173 S C 1.910 176.460 174.600 -0.082 0.000 1.029 173 S CA 0.662 58.750 58.200 -0.186 0.000 0.946 173 S CB -0.575 62.602 63.200 -0.039 0.000 0.797 173 S HN 1.070 nan 8.310 nan 0.000 0.504 174 G N 2.194 110.989 108.800 -0.009 0.000 2.155 174 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.257 174 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.257 174 G C 0.031 175.037 174.900 0.177 0.000 0.983 174 G CA 0.489 45.635 45.100 0.077 0.000 0.676 174 G HN 1.003 nan 8.290 nan 0.000 0.528 175 R N -1.777 118.802 120.500 0.131 0.000 2.867 175 R HA 0.845 5.183 4.340 -0.004 0.000 0.268 175 R C -1.249 175.109 176.300 0.096 0.000 1.014 175 R CA -1.061 55.150 56.100 0.185 0.000 0.946 175 R CB 2.045 32.416 30.300 0.118 0.000 1.208 175 R HN 0.277 nan 8.270 nan 0.000 0.477 176 V N 1.576 121.569 119.914 0.132 0.000 2.577 176 V HA 0.225 4.343 4.120 -0.004 0.000 0.303 176 V C 0.092 176.270 176.094 0.139 0.000 1.042 176 V CA -1.061 61.274 62.300 0.057 0.000 0.872 176 V CB 1.842 33.613 31.823 -0.086 0.000 0.998 176 V HN 0.653 nan 8.190 nan 0.000 0.423 177 V N 6.168 126.176 119.914 0.157 0.000 2.928 177 V HA -0.009 4.109 4.120 -0.004 0.000 0.307 177 V C 1.988 178.191 176.094 0.181 0.000 1.105 177 V CA 1.012 63.416 62.300 0.174 0.000 1.223 177 V CB 0.836 32.784 31.823 0.209 0.000 0.930 177 V HN 1.033 nan 8.190 nan 0.000 0.499 178 R N 3.844 124.421 120.500 0.129 0.000 2.105 178 R HA -0.245 4.092 4.340 -0.004 0.000 0.239 178 R C 1.909 178.243 176.300 0.057 0.000 1.135 178 R CA 2.593 58.746 56.100 0.089 0.000 0.967 178 R CB -0.763 29.573 30.300 0.061 0.000 0.861 178 R HN 0.983 nan 8.270 nan 0.000 0.442 179 H N -0.370 118.667 119.070 -0.055 0.000 2.394 179 H HA -0.167 4.385 4.556 -0.005 0.000 0.297 179 H C 1.003 176.112 175.328 -0.365 0.000 1.113 179 H CA 2.599 58.503 56.048 -0.240 0.000 1.277 179 H CB -0.227 29.328 29.762 -0.346 0.000 1.370 179 H HN 0.334 nan 8.280 nan 0.000 0.506 180 F N -0.188 119.784 119.950 0.037 0.000 2.721 180 F HA 0.217 4.744 4.527 0.000 0.000 0.301 180 F C 0.870 176.660 175.800 -0.016 0.000 1.096 180 F CA -0.292 57.704 58.000 -0.007 0.000 1.308 180 F CB 0.351 39.386 39.000 0.057 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 0.887 121.370 120.400 0.138 0.000 2.447 181 K HA 0.174 4.492 4.320 -0.004 0.000 0.281 181 K C 1.161 177.792 176.600 0.052 0.000 1.031 181 K CA 0.875 57.244 56.287 0.137 0.000 1.019 181 K CB 0.263 32.834 32.500 0.118 0.000 0.918 181 K HN 0.385 nan 8.250 nan 0.000 0.476 182 G N 1.958 110.808 108.800 0.082 0.000 2.155 182 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.257 182 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.257 182 G C 0.900 175.745 174.900 -0.092 0.000 0.983 182 G CA 0.933 46.034 45.100 0.002 0.000 0.676 182 G HN 0.690 nan 8.290 nan 0.000 0.528 183 S N -0.861 114.792 115.700 -0.078 0.000 2.395 183 S HA 0.103 4.570 4.470 -0.004 0.000 0.225 183 S C 2.260 176.681 174.600 -0.299 0.000 1.027 183 S CA 1.442 59.470 58.200 -0.287 0.000 0.965 183 S CB -0.263 62.902 63.200 -0.059 0.000 0.812 183 S HN 0.610 nan 8.310 nan 0.000 0.482 184 M N 1.463 121.115 119.600 0.086 0.000 2.108 184 M HA -0.154 4.323 4.480 -0.004 0.000 0.261 184 M C 2.286 178.618 176.300 0.054 0.000 1.066 184 M CA 2.102 57.538 55.300 0.226 0.000 1.107 184 M CB -0.269 32.507 32.600 0.293 0.000 1.356 184 M HN 0.468 nan 8.290 nan 0.000 0.406 185 E N -0.127 120.066 120.200 -0.012 0.000 2.077 185 E HA -0.222 4.126 4.350 -0.004 0.000 0.193 185 E C 1.903 178.451 176.600 -0.087 0.000 0.989 185 E CA 1.432 57.812 56.400 -0.032 0.000 0.800 185 E CB 0.049 29.729 29.700 -0.034 0.000 0.746 185 E HN 0.502 nan 8.360 nan 0.000 0.452 186 E N -0.526 119.538 120.200 -0.227 0.000 2.106 186 E HA -0.177 4.170 4.350 -0.004 0.000 0.192 186 E C 1.835 178.346 176.600 -0.149 0.000 0.984 186 E CA 1.050 57.278 56.400 -0.287 0.000 0.806 186 E CB -0.185 29.195 29.700 -0.534 0.000 0.750 186 E HN 0.501 nan 8.360 nan 0.000 0.458 187 W N 1.340 122.628 121.300 -0.021 0.000 2.388 187 W HA -0.117 4.542 4.660 -0.001 0.000 0.294 187 W C 2.503 178.979 176.519 -0.072 0.000 1.212 187 W CA 0.044 57.352 57.345 -0.061 0.000 1.271 187 W CB -0.171 29.215 29.460 -0.124 0.000 1.126 187 W HN 0.106 nan 8.180 nan 0.000 0.535 188 Q N 0.558 120.437 119.800 0.132 0.000 2.061 188 Q HA -0.195 4.142 4.340 -0.004 0.000 0.204 188 Q C 2.503 178.535 176.000 0.053 0.000 0.984 188 Q CA 1.800 57.640 55.803 0.063 0.000 0.846 188 Q CB -0.626 28.136 28.738 0.039 0.000 0.902 188 Q HN 0.326 nan 8.270 nan 0.000 0.421 189 A N 0.498 123.341 122.820 0.038 0.000 2.015 189 A HA -0.097 4.220 4.320 -0.004 0.000 0.219 189 A C 1.848 179.457 177.584 0.042 0.000 1.163 189 A CA 1.051 53.103 52.037 0.025 0.000 0.646 189 A CB -0.311 18.688 19.000 -0.001 0.000 0.806 189 A HN 0.294 nan 8.150 nan 0.000 0.448 190 M N -1.130 118.516 119.600 0.076 0.000 2.618 190 M HA 0.165 4.643 4.480 -0.004 0.000 0.240 190 M C 1.272 177.619 176.300 0.078 0.000 1.123 190 M CA 0.741 56.097 55.300 0.094 0.000 1.060 190 M CB 0.205 32.907 32.600 0.170 0.000 1.535 190 M HN 0.600 nan 8.290 nan 0.000 0.507 191 G N 0.726 109.564 108.800 0.065 0.000 2.143 191 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.249 191 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.249 191 G C 0.032 174.952 174.900 0.033 0.000 0.981 191 G CA -0.223 44.907 45.100 0.050 0.000 0.665 191 G HN 0.316 nan 8.290 nan 0.000 0.528 192 V N 1.730 121.660 119.914 0.027 0.000 2.529 192 V HA 0.193 4.310 4.120 -0.004 0.000 0.292 192 V C 1.879 177.927 176.094 -0.076 0.000 1.028 192 V CA 0.978 63.252 62.300 -0.043 0.000 1.074 192 V CB 1.185 32.959 31.823 -0.082 0.000 0.958 192 V HN 0.407 nan 8.190 nan 0.000 0.481 193 M N 3.290 122.832 119.600 -0.095 0.000 2.236 193 M HA 0.060 4.537 4.480 -0.004 0.000 0.266 193 M C 0.633 176.835 176.300 -0.164 0.000 1.070 193 M CA 1.137 56.365 55.300 -0.120 0.000 1.137 193 M CB -0.038 32.507 32.600 -0.091 0.000 1.378 193 M HN 0.964 nan 8.290 nan 0.000 0.426 194 N N -1.859 116.723 118.700 -0.195 0.000 3.046 194 N HA 0.165 4.902 4.740 -0.004 0.000 0.243 194 N C -1.988 173.367 175.510 -0.258 0.000 1.452 194 N CA -0.680 52.258 53.050 -0.188 0.000 0.882 194 N CB 1.027 39.456 38.487 -0.097 0.000 1.425 194 N HN -0.116 nan 8.380 nan 0.000 0.517 195 Y N -0.222 120.023 120.300 -0.091 0.000 2.409 195 Y HA 0.510 5.054 4.550 -0.011 0.000 0.339 195 Y C 0.412 176.254 175.900 -0.096 0.000 1.033 195 Y CA -0.127 57.906 58.100 -0.112 0.000 1.094 195 Y CB 1.562 39.937 38.460 -0.141 0.000 1.210 195 Y HN 0.824 nan 8.280 nan 0.000 0.456 196 E N -0.120 120.142 120.200 0.102 0.000 2.310 196 E HA 0.506 4.853 4.350 -0.004 0.000 0.243 196 E C -0.868 175.753 176.600 0.036 0.000 1.027 196 E CA -0.668 55.764 56.400 0.053 0.000 0.887 196 E CB 1.115 30.836 29.700 0.035 0.000 1.828 196 E HN 0.427 nan 8.360 nan 0.000 0.456 197 M N -0.847 118.770 119.600 0.028 0.000 2.260 197 M HA 0.319 4.797 4.480 -0.004 0.000 0.326 197 M C 0.156 176.462 176.300 0.010 0.000 0.930 197 M CA 0.269 55.579 55.300 0.018 0.000 1.051 197 M CB 0.736 33.353 32.600 0.028 0.000 1.748 197 M HN 0.464 nan 8.290 nan 0.000 0.606 198 E N -0.361 119.843 120.200 0.007 0.000 2.485 198 E HA 0.070 4.417 4.350 -0.004 0.000 0.213 198 E C 1.838 178.430 176.600 -0.014 0.000 0.923 198 E CA 0.593 56.991 56.400 -0.002 0.000 1.054 198 E CB 0.381 30.083 29.700 0.003 0.000 1.077 198 E HN 0.321 nan 8.360 nan 0.000 0.509 199 S N 0.691 116.384 115.700 -0.011 0.000 2.383 199 S HA -0.067 4.400 4.470 -0.004 0.000 0.227 199 S C 2.213 176.800 174.600 -0.021 0.000 1.026 199 S CA 0.879 59.069 58.200 -0.017 0.000 0.981 199 S CB -0.226 62.966 63.200 -0.014 0.000 0.818 199 S HN 0.219 nan 8.310 nan 0.000 0.472 200 A N 1.893 124.703 122.820 -0.015 0.000 1.877 200 A HA -0.036 4.281 4.320 -0.004 0.000 0.216 200 A C 2.454 180.034 177.584 -0.008 0.000 1.186 200 A CA 2.180 54.215 52.037 -0.004 0.000 0.620 200 A CB -1.757 17.247 19.000 0.006 0.000 0.822 200 A HN 0.567 nan 8.150 nan 0.000 0.443 201 T N 0.122 114.663 114.554 -0.021 0.000 2.652 201 T HA -0.162 4.185 4.350 -0.004 0.000 0.267 201 T C 1.883 176.500 174.700 -0.140 0.000 1.039 201 T CA 1.635 63.705 62.100 -0.051 0.000 1.153 201 T CB -0.478 68.368 68.868 -0.037 0.000 0.863 201 T HN 0.347 nan 8.240 nan 0.000 0.428 202 L N 0.937 122.084 121.223 -0.127 0.000 2.012 202 L HA -0.010 4.328 4.340 -0.004 0.000 0.210 202 L C 2.193 178.968 176.870 -0.159 0.000 1.073 202 L CA 1.705 56.438 54.840 -0.178 0.000 0.748 202 L CB -0.663 41.327 42.059 -0.115 0.000 0.891 202 L HN 0.257 nan 8.230 nan 0.000 0.431 203 L N -1.429 119.749 121.223 -0.076 0.000 2.141 203 L HA -0.144 4.194 4.340 -0.004 0.000 0.209 203 L C 2.286 179.155 176.870 -0.002 0.000 1.094 203 L CA 1.428 56.252 54.840 -0.026 0.000 0.763 203 L CB -0.996 41.068 42.059 0.008 0.000 0.908 203 L HN 0.303 nan 8.230 nan 0.000 0.437 204 T N 0.484 115.029 114.554 -0.015 0.000 2.770 204 T HA -0.161 4.187 4.350 -0.004 0.000 0.263 204 T C 1.889 176.511 174.700 -0.129 0.000 1.039 204 T CA 1.661 63.778 62.100 0.028 0.000 1.142 204 T CB -0.169 68.739 68.868 0.067 0.000 0.868 204 T HN 0.411 nan 8.240 nan 0.000 0.435 205 M N 0.350 119.740 119.600 -0.350 0.000 2.159 205 M HA -0.035 4.442 4.480 -0.004 0.000 0.263 205 M C 2.287 178.349 176.300 -0.396 0.000 1.063 205 M CA 1.543 56.423 55.300 -0.701 0.000 1.110 205 M CB -1.153 30.554 32.600 -1.488 0.000 1.374 205 M HN 0.174 nan 8.290 nan 0.000 0.411 206 C N 1.375 120.511 119.300 -0.274 0.000 2.476 206 C HA 0.101 4.558 4.460 -0.004 0.000 0.278 206 C C 3.297 178.269 174.990 -0.030 0.000 1.274 206 C CA 1.147 60.078 59.018 -0.146 0.000 1.713 206 C CB -1.199 26.479 27.740 -0.105 0.000 2.039 206 C HN 0.772 nan 8.230 nan 0.000 0.484 207 A N 0.946 123.781 122.820 0.026 0.000 2.015 207 A HA -0.121 4.197 4.320 -0.004 0.000 0.219 207 A C 2.194 179.848 177.584 0.117 0.000 1.163 207 A CA 2.038 54.156 52.037 0.134 0.000 0.646 207 A CB -0.617 18.542 19.000 0.265 0.000 0.806 207 A HN 0.716 nan 8.150 nan 0.000 0.448 208 S N -1.508 114.159 115.700 -0.054 0.000 2.562 208 S HA 0.034 4.501 4.470 -0.004 0.000 0.221 208 S C 1.218 175.776 174.600 -0.069 0.000 0.975 208 S CA 0.697 58.776 58.200 -0.201 0.000 0.918 208 S CB -0.045 62.930 63.200 -0.375 0.000 0.772 208 S HN 0.660 nan 8.310 nan 0.000 0.531 209 Q N 0.056 119.839 119.800 -0.028 0.000 2.118 209 Q HA 0.358 4.695 4.340 -0.004 0.000 0.219 209 Q C 0.778 176.796 176.000 0.030 0.000 0.794 209 Q CA 0.111 55.916 55.803 0.004 0.000 1.035 209 Q CB 1.043 29.776 28.738 -0.008 0.000 1.177 209 Q HN 0.653 nan 8.270 nan 0.000 0.478 210 G N 1.400 110.227 108.800 0.045 0.000 2.153 210 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.252 210 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.252 210 G C -0.046 174.897 174.900 0.071 0.000 0.994 210 G CA 0.103 45.239 45.100 0.059 0.000 0.698 210 G HN 0.261 nan 8.290 nan 0.000 0.521 211 L N 0.241 121.510 121.223 0.077 0.000 2.307 211 L HA 0.552 4.889 4.340 -0.004 0.000 0.282 211 L C 1.131 178.077 176.870 0.127 0.000 1.051 211 L CA -0.991 53.925 54.840 0.127 0.000 0.804 211 L CB 1.067 43.230 42.059 0.173 0.000 1.197 211 L HN 0.067 nan 8.230 nan 0.000 0.431 212 R N 2.281 122.866 120.500 0.142 0.000 2.340 212 R HA 0.688 5.025 4.340 -0.004 0.000 0.300 212 R C -0.551 175.844 176.300 0.158 0.000 1.069 212 R CA -0.356 55.815 56.100 0.120 0.000 0.984 212 R CB 1.226 31.576 30.300 0.083 0.000 1.003 212 R HN 0.713 nan 8.270 nan 0.000 0.459 213 A N 1.502 124.391 122.820 0.115 0.000 2.475 213 A HA 0.800 5.118 4.320 -0.004 0.000 0.301 213 A C -0.726 176.899 177.584 0.068 0.000 1.059 213 A CA -0.636 51.469 52.037 0.113 0.000 0.710 213 A CB 2.247 21.290 19.000 0.072 0.000 1.288 213 A HN 0.753 nan 8.150 nan 0.000 0.408 214 G N -0.323 108.514 108.800 0.062 0.000 2.619 214 G HA2 0.680 4.637 3.960 -0.004 0.000 0.296 214 G HA3 0.680 4.637 3.960 -0.004 0.000 0.296 214 G C -1.277 173.641 174.900 0.031 0.000 1.334 214 G CA -0.540 44.580 45.100 0.032 0.000 0.934 214 G HN 1.181 nan 8.290 nan 0.000 0.476 215 M N 2.052 121.662 119.600 0.017 0.000 2.183 215 M HA 0.664 5.141 4.480 -0.004 0.000 0.277 215 M C -1.759 174.548 176.300 0.011 0.000 0.995 215 M CA -0.795 54.514 55.300 0.015 0.000 0.969 215 M CB 1.712 34.317 32.600 0.009 0.000 1.659 215 M HN 0.710 nan 8.290 nan 0.000 0.462 216 V N 4.131 124.054 119.914 0.014 0.000 2.914 216 V HA 1.070 5.188 4.120 -0.004 0.000 0.314 216 V C -1.568 174.537 176.094 0.018 0.000 1.084 216 V CA 0.152 62.461 62.300 0.015 0.000 0.963 216 V CB 2.018 33.849 31.823 0.014 0.000 1.025 216 V HN 1.237 nan 8.190 nan 0.000 0.432 217 A N 3.239 126.072 122.820 0.022 0.000 2.589 217 A HA 0.832 5.149 4.320 -0.004 0.000 0.296 217 A C -0.340 177.260 177.584 0.027 0.000 1.062 217 A CA -0.095 51.956 52.037 0.022 0.000 0.686 217 A CB 1.530 20.541 19.000 0.017 0.000 1.282 217 A HN 1.655 nan 8.150 nan 0.000 0.404 218 G N 0.124 108.941 108.800 0.027 0.000 2.356 218 G HA2 0.533 4.491 3.960 -0.004 0.000 0.298 218 G HA3 0.533 4.491 3.960 -0.004 0.000 0.298 218 G C -0.469 174.439 174.900 0.015 0.000 1.145 218 G CA -0.334 44.781 45.100 0.026 0.000 0.850 218 G HN 0.989 nan 8.290 nan 0.000 0.487 219 V N 3.333 123.250 119.914 0.004 0.000 2.461 219 V HA 0.176 4.293 4.120 -0.004 0.000 0.275 219 V C 1.207 177.299 176.094 -0.003 0.000 1.047 219 V CA -0.107 62.189 62.300 -0.005 0.000 0.955 219 V CB 1.002 32.811 31.823 -0.024 0.000 0.988 219 V HN 0.766 nan 8.190 nan 0.000 0.471 220 I N 3.037 123.611 120.570 0.007 0.000 4.139 220 I HA 0.535 4.703 4.170 -0.004 0.000 0.335 220 I C 0.163 176.289 176.117 0.014 0.000 1.327 220 I CA 0.212 61.520 61.300 0.013 0.000 1.112 220 I CB 1.081 39.097 38.000 0.026 0.000 1.058 220 I HN 0.414 nan 8.210 nan 0.000 0.396 221 V N 1.287 121.206 119.914 0.008 0.000 3.077 221 V HA 0.446 4.563 4.120 -0.004 0.000 0.299 221 V C -1.819 174.269 176.094 -0.009 0.000 1.276 221 V CA -0.568 61.735 62.300 0.006 0.000 0.993 221 V CB 2.448 34.282 31.823 0.018 0.000 1.076 221 V HN 0.323 nan 8.190 nan 0.000 0.434 222 N N 4.454 123.147 118.700 -0.012 0.000 2.446 222 N HA 0.398 5.136 4.740 -0.004 0.000 0.265 222 N C 0.599 176.107 175.510 -0.004 0.000 0.975 222 N CA -0.560 52.477 53.050 -0.022 0.000 0.928 222 N CB 1.660 40.127 38.487 -0.033 0.000 1.160 222 N HN 0.587 nan 8.380 nan 0.000 0.495 223 R N 1.004 121.508 120.500 0.005 0.000 2.280 223 R HA -0.029 4.309 4.340 -0.004 0.000 0.207 223 R C 1.440 177.761 176.300 0.035 0.000 1.043 223 R CA 0.756 56.873 56.100 0.029 0.000 1.006 223 R CB -0.818 29.523 30.300 0.069 0.000 0.885 223 R HN 0.678 nan 8.270 nan 0.000 0.467 224 T N -1.801 112.763 114.554 0.018 0.000 3.035 224 T HA -0.034 4.314 4.350 -0.004 0.000 0.268 224 T C 1.471 176.183 174.700 0.020 0.000 1.109 224 T CA 0.773 62.885 62.100 0.020 0.000 1.119 224 T CB 0.189 69.062 68.868 0.008 0.000 0.900 224 T HN 0.064 nan 8.240 nan 0.000 0.503 225 Q N 0.494 120.305 119.800 0.017 0.000 2.477 225 Q HA 0.253 4.591 4.340 -0.004 0.000 0.252 225 Q C 0.827 176.842 176.000 0.025 0.000 0.869 225 Q CA 0.422 56.236 55.803 0.019 0.000 0.969 225 Q CB 0.659 29.404 28.738 0.012 0.000 1.144 225 Q HN 0.895 nan 8.270 nan 0.000 0.577 226 Q N -0.886 118.930 119.800 0.027 0.000 2.482 226 Q HA 0.379 4.716 4.340 -0.004 0.000 0.286 226 Q C -0.244 175.775 176.000 0.033 0.000 1.007 226 Q CA -0.442 55.381 55.803 0.034 0.000 0.801 226 Q CB 1.335 30.093 28.738 0.032 0.000 1.455 226 Q HN -0.144 nan 8.270 nan 0.000 0.398 227 E N 0.624 120.850 120.200 0.044 0.000 2.086 227 E HA 0.065 4.412 4.350 -0.004 0.000 0.190 227 E C 0.364 176.986 176.600 0.036 0.000 0.975 227 E CA 0.687 57.105 56.400 0.030 0.000 0.813 227 E CB 0.371 30.111 29.700 0.066 0.000 0.768 227 E HN 0.457 nan 8.360 nan 0.000 0.457 228 I N 2.596 123.211 120.570 0.075 0.000 2.354 228 I HA 0.254 4.421 4.170 -0.004 0.000 0.292 228 I C -2.350 173.815 176.117 0.080 0.000 0.989 228 I CA -3.179 58.186 61.300 0.109 0.000 1.188 228 I CB 0.682 38.757 38.000 0.124 0.000 1.342 228 I HN -0.239 nan 8.210 nan 0.000 0.457 229 P HA 0.104 nan 4.420 nan 0.000 0.269 229 P C -0.457 176.871 177.300 0.047 0.000 1.209 229 P CA -0.155 62.982 63.100 0.061 0.000 0.776 229 P CB 0.458 32.200 31.700 0.070 0.000 0.876 230 N N 0.658 119.378 118.700 0.032 0.000 2.381 230 N HA 0.202 4.939 4.740 -0.004 0.000 0.254 230 N C 1.152 176.673 175.510 0.019 0.000 1.264 230 N CA -0.300 52.765 53.050 0.024 0.000 0.942 230 N CB 0.390 38.888 38.487 0.018 0.000 1.190 230 N HN 0.337 nan 8.380 nan 0.000 0.495 231 A N 0.836 123.664 122.820 0.014 0.000 1.843 231 A HA -0.125 4.193 4.320 -0.004 0.000 0.213 231 A C 1.733 179.320 177.584 0.006 0.000 1.202 231 A CA 1.035 53.077 52.037 0.008 0.000 0.607 231 A CB -0.556 18.448 19.000 0.007 0.000 0.847 231 A HN 0.789 nan 8.150 nan 0.000 0.445 232 E N -0.135 120.069 120.200 0.006 0.000 2.333 232 E HA -0.151 4.196 4.350 -0.004 0.000 0.198 232 E C 1.337 177.939 176.600 0.003 0.000 1.007 232 E CA 1.752 58.154 56.400 0.004 0.000 0.845 232 E CB -0.806 28.896 29.700 0.004 0.000 0.766 232 E HN 0.377 nan 8.360 nan 0.000 0.507 233 T N -0.453 114.104 114.554 0.004 0.000 3.054 233 T HA 0.263 4.610 4.350 -0.004 0.000 0.255 233 T C 1.476 176.178 174.700 0.004 0.000 1.035 233 T CA -0.218 61.884 62.100 0.003 0.000 0.941 233 T CB -0.172 68.696 68.868 0.001 0.000 1.026 233 T HN 0.089 nan 8.240 nan 0.000 0.533 234 M N 0.250 119.853 119.600 0.004 0.000 2.319 234 M HA 0.077 4.554 4.480 -0.004 0.000 0.265 234 M C 2.349 178.651 176.300 0.004 0.000 1.068 234 M CA 1.029 56.332 55.300 0.005 0.000 1.118 234 M CB -0.183 32.419 32.600 0.004 0.000 1.395 234 M HN 0.059 nan 8.290 nan 0.000 0.435 235 K N 0.941 121.343 120.400 0.002 0.000 2.148 235 K HA -0.151 4.167 4.320 -0.004 0.000 0.204 235 K C 1.886 178.491 176.600 0.009 0.000 1.050 235 K CA 1.259 57.546 56.287 0.001 0.000 0.942 235 K CB 0.106 32.604 32.500 -0.003 0.000 0.724 235 K HN 0.490 nan 8.250 nan 0.000 0.446 236 Q N -1.103 118.707 119.800 0.016 0.000 2.339 236 Q HA 0.008 4.346 4.340 -0.004 0.000 0.205 236 Q C 1.759 177.793 176.000 0.056 0.000 0.925 236 Q CA 0.859 56.683 55.803 0.035 0.000 0.898 236 Q CB -0.571 28.187 28.738 0.033 0.000 1.013 236 Q HN 0.081 nan 8.270 nan 0.000 0.504 237 T N 2.301 116.874 114.554 0.032 0.000 2.746 237 T HA -0.184 4.163 4.350 -0.004 0.000 0.267 237 T C 1.679 176.414 174.700 0.057 0.000 1.039 237 T CA 1.680 63.799 62.100 0.032 0.000 1.142 237 T CB -0.121 68.752 68.868 0.008 0.000 0.866 237 T HN 0.474 nan 8.240 nan 0.000 0.444 238 E N 0.654 120.876 120.200 0.035 0.000 2.058 238 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 238 E C 2.350 178.968 176.600 0.030 0.000 0.997 238 E CA 1.270 57.685 56.400 0.024 0.000 0.801 238 E CB -0.199 29.504 29.700 0.004 0.000 0.746 238 E HN 0.364 nan 8.360 nan 0.000 0.450 239 S N -0.949 114.773 115.700 0.036 0.000 2.447 239 S HA -0.153 4.315 4.470 -0.004 0.000 0.233 239 S C 1.814 176.426 174.600 0.021 0.000 1.006 239 S CA 0.658 58.869 58.200 0.018 0.000 0.957 239 S CB -0.248 62.960 63.200 0.014 0.000 0.773 239 S HN 0.409 nan 8.310 nan 0.000 0.507 240 H N 0.138 119.200 119.070 -0.013 0.000 2.372 240 H HA 0.184 4.733 4.556 -0.012 0.000 0.301 240 H C 2.224 177.546 175.328 -0.012 0.000 1.065 240 H CA 1.309 57.351 56.048 -0.011 0.000 1.364 240 H CB -0.138 29.620 29.762 -0.007 0.000 1.406 240 H HN 0.510 nan 8.280 nan 0.000 0.521 241 A N 0.242 123.129 122.820 0.112 0.000 2.123 241 A HA 0.020 4.337 4.320 -0.004 0.000 0.214 241 A C 2.552 180.144 177.584 0.014 0.000 1.152 241 A CA 0.498 52.569 52.037 0.057 0.000 0.728 241 A CB -0.278 18.754 19.000 0.052 0.000 0.814 241 A HN 0.205 nan 8.150 nan 0.000 0.464 242 V N -0.107 119.808 119.914 0.001 0.000 2.407 242 V HA -0.185 3.933 4.120 -0.004 0.000 0.245 242 V C 2.387 178.460 176.094 -0.036 0.000 1.041 242 V CA 2.094 64.382 62.300 -0.019 0.000 1.040 242 V CB -0.475 31.333 31.823 -0.026 0.000 0.671 242 V HN 0.519 nan 8.190 nan 0.000 0.455 243 K N -0.135 120.232 120.400 -0.056 0.000 2.063 243 K HA -0.139 4.178 4.320 -0.004 0.000 0.208 243 K C 1.978 178.542 176.600 -0.060 0.000 1.048 243 K CA 1.687 57.929 56.287 -0.075 0.000 0.928 243 K CB -0.261 32.163 32.500 -0.128 0.000 0.713 243 K HN 0.391 nan 8.250 nan 0.000 0.442 244 I N -0.100 120.440 120.570 -0.050 0.000 2.315 244 I HA -0.224 3.943 4.170 -0.004 0.000 0.248 244 I C 2.219 178.322 176.117 -0.024 0.000 1.117 244 I CA 0.717 61.997 61.300 -0.033 0.000 1.404 244 I CB -0.083 37.909 38.000 -0.012 0.000 1.071 244 I HN 0.001 nan 8.210 nan 0.000 0.419 245 V N 0.200 120.104 119.914 -0.017 0.000 2.667 245 V HA -0.150 3.968 4.120 -0.004 0.000 0.252 245 V C 2.266 178.350 176.094 -0.017 0.000 1.065 245 V CA 1.328 63.621 62.300 -0.012 0.000 1.083 245 V CB 0.313 32.134 31.823 -0.003 0.000 0.692 245 V HN 0.193 nan 8.190 nan 0.000 0.468 246 V N 0.079 119.979 119.914 -0.024 0.000 2.379 246 V HA -0.160 3.958 4.120 -0.004 0.000 0.245 246 V C 2.502 178.580 176.094 -0.026 0.000 1.044 246 V CA 2.138 64.423 62.300 -0.025 0.000 1.036 246 V CB -0.497 31.308 31.823 -0.030 0.000 0.664 246 V HN 0.659 nan 8.190 nan 0.000 0.453 247 E N 1.052 121.234 120.200 -0.031 0.000 2.072 247 E HA -0.158 4.190 4.350 -0.004 0.000 0.191 247 E C 2.094 178.677 176.600 -0.029 0.000 0.985 247 E CA 1.666 58.048 56.400 -0.031 0.000 0.801 247 E CB -0.472 29.206 29.700 -0.036 0.000 0.750 247 E HN 0.487 nan 8.360 nan 0.000 0.452 248 A N 0.875 123.678 122.820 -0.029 0.000 1.933 248 A HA -0.050 4.268 4.320 -0.004 0.000 0.218 248 A C 2.461 180.029 177.584 -0.027 0.000 1.175 248 A CA 2.042 54.061 52.037 -0.030 0.000 0.628 248 A CB -1.052 17.931 19.000 -0.029 0.000 0.814 248 A HN 0.397 nan 8.150 nan 0.000 0.444 249 A N -0.110 122.695 122.820 -0.024 0.000 1.940 249 A HA -0.215 4.103 4.320 -0.004 0.000 0.219 249 A C 2.212 179.781 177.584 -0.024 0.000 1.176 249 A CA 1.759 53.781 52.037 -0.024 0.000 0.631 249 A CB -0.474 18.512 19.000 -0.022 0.000 0.814 249 A HN 0.562 nan 8.150 nan 0.000 0.446 250 R N -0.820 119.666 120.500 -0.023 0.000 2.105 250 R HA -0.089 4.248 4.340 -0.004 0.000 0.239 250 R C 2.245 178.532 176.300 -0.020 0.000 1.135 250 R CA 1.682 57.770 56.100 -0.021 0.000 0.967 250 R CB -0.235 30.052 30.300 -0.020 0.000 0.861 250 R HN 0.497 nan 8.270 nan 0.000 0.442 251 R N -0.001 120.485 120.500 -0.023 0.000 2.276 251 R HA 0.034 4.372 4.340 -0.004 0.000 0.203 251 R C 1.268 177.556 176.300 -0.021 0.000 1.017 251 R CA 0.640 56.726 56.100 -0.023 0.000 1.010 251 R CB 0.177 30.459 30.300 -0.030 0.000 0.900 251 R HN 0.193 nan 8.270 nan 0.000 0.469 252 L N 0.243 121.453 121.223 -0.022 0.000 2.693 252 L HA 0.222 4.559 4.340 -0.004 0.000 0.235 252 L C 0.383 177.242 176.870 -0.019 0.000 1.127 252 L CA -0.238 54.590 54.840 -0.020 0.000 0.914 252 L CB 0.162 42.207 42.059 -0.022 0.000 1.193 252 L HN 0.019 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.211 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502