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 1d2r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGAAAAAA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 K N 0.674 121.215 120.400 0.235 0.000 2.168 2 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 2 K C -0.685 176.048 176.600 0.222 0.000 1.010 2 K CA -0.279 56.149 56.287 0.235 0.000 0.929 2 K CB 1.009 33.678 32.500 0.281 0.000 0.998 2 K HN 0.556 nan 8.250 nan 0.000 0.479 3 T N 2.150 116.792 114.554 0.147 0.000 2.797 3 T HA 0.463 4.813 4.350 -0.000 0.000 0.279 3 T C -0.074 174.674 174.700 0.080 0.000 0.991 3 T CA -0.608 61.584 62.100 0.152 0.000 0.979 3 T CB 0.588 69.585 68.868 0.215 0.000 0.943 3 T HN 0.316 nan 8.240 nan 0.000 0.444 4 I N 3.087 123.677 120.570 0.034 0.000 2.406 4 I HA 0.483 4.652 4.170 -0.000 0.000 0.290 4 I C -1.016 175.074 176.117 -0.044 0.000 0.999 4 I CA -0.889 60.373 61.300 -0.064 0.000 1.124 4 I CB 1.515 39.388 38.000 -0.212 0.000 1.289 4 I HN 0.536 nan 8.210 nan 0.000 0.441 5 F N 5.805 125.676 119.950 -0.132 0.000 2.458 5 F HA 0.597 5.124 4.527 -0.000 0.000 0.336 5 F C -0.162 175.516 175.800 -0.203 0.000 1.114 5 F CA -0.285 57.637 58.000 -0.131 0.000 0.987 5 F CB 1.700 40.675 39.000 -0.042 0.000 1.130 5 F HN 0.326 nan 8.300 nan 0.000 0.458 6 S N 4.014 119.278 115.700 -0.728 0.000 2.672 6 S HA 0.687 5.157 4.470 -0.000 0.000 0.291 6 S C -0.482 173.853 174.600 -0.442 0.000 1.145 6 S CA -0.387 57.555 58.200 -0.430 0.000 1.013 6 S CB 0.809 63.663 63.200 -0.576 0.000 1.017 6 S HN 1.101 nan 8.310 nan 0.000 0.487 7 G N 3.896 112.649 108.800 -0.078 0.000 2.372 7 G HA2 0.573 4.532 3.960 -0.000 0.000 0.283 7 G HA3 0.573 4.532 3.960 -0.000 0.000 0.283 7 G C -0.580 174.274 174.900 -0.078 0.000 1.177 7 G CA -0.472 44.608 45.100 -0.034 0.000 0.842 7 G HN 0.666 nan 8.290 nan 0.000 0.503 8 I N 1.873 122.353 120.570 -0.151 0.000 2.382 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 8 I C -0.158 175.883 176.117 -0.127 0.000 1.002 8 I CA -1.094 60.112 61.300 -0.157 0.000 1.135 8 I CB 1.450 39.230 38.000 -0.367 0.000 1.288 8 I HN 0.310 nan 8.210 nan 0.000 0.448 9 Q N 7.345 127.100 119.800 -0.074 0.000 2.286 9 Q HA 0.233 4.573 4.340 -0.000 0.000 0.267 9 Q C -2.130 173.830 176.000 -0.067 0.000 1.028 9 Q CA -1.368 54.397 55.803 -0.064 0.000 0.901 9 Q CB 1.108 29.816 28.738 -0.051 0.000 1.183 9 Q HN 0.344 nan 8.270 nan 0.000 0.392 10 P HA 0.089 nan 4.420 nan 0.000 0.274 10 P C -0.473 176.801 177.300 -0.043 0.000 1.291 10 P CA 0.057 63.116 63.100 -0.068 0.000 0.815 10 P CB 0.679 32.332 31.700 -0.077 0.000 0.897 11 S N 1.729 117.409 115.700 -0.034 0.000 2.998 11 S HA 0.251 4.721 4.470 -0.000 0.000 0.256 11 S C 1.257 175.845 174.600 -0.020 0.000 0.970 11 S CA 0.183 58.368 58.200 -0.026 0.000 1.238 11 S CB 0.152 63.332 63.200 -0.033 0.000 1.170 11 S HN 0.655 nan 8.310 nan 0.000 0.663 12 G N 1.924 110.716 108.800 -0.014 0.000 2.471 12 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.301 12 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.301 12 G C 0.033 174.922 174.900 -0.018 0.000 0.902 12 G CA 1.078 46.177 45.100 -0.002 0.000 1.002 12 G HN 1.129 nan 8.290 nan 0.000 0.509 13 V N 0.898 120.794 119.914 -0.030 0.000 2.841 13 V HA 0.514 4.634 4.120 -0.000 0.000 0.258 13 V C -0.239 175.817 176.094 -0.063 0.000 0.973 13 V CA -0.772 61.496 62.300 -0.055 0.000 0.921 13 V CB 0.749 32.530 31.823 -0.070 0.000 1.053 13 V HN 0.795 nan 8.190 nan 0.000 0.498 14 I N 4.090 124.638 120.570 -0.036 0.000 2.339 14 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 14 I C 0.599 176.704 176.117 -0.021 0.000 0.994 14 I CA -0.222 61.072 61.300 -0.011 0.000 1.191 14 I CB 1.836 39.871 38.000 0.058 0.000 1.343 14 I HN 0.636 nan 8.210 nan 0.000 0.458 15 T N 2.013 116.546 114.554 -0.035 0.000 2.802 15 T HA 0.124 4.474 4.350 -0.000 0.000 0.305 15 T C 0.950 175.674 174.700 0.040 0.000 1.053 15 T CA -0.369 61.729 62.100 -0.004 0.000 1.058 15 T CB 1.495 70.354 68.868 -0.016 0.000 0.988 15 T HN 0.688 nan 8.240 nan 0.000 0.539 16 I N 1.729 122.326 120.570 0.044 0.000 2.454 16 I HA 0.099 4.269 4.170 -0.000 0.000 0.254 16 I C 2.256 178.432 176.117 0.099 0.000 1.156 16 I CA 1.685 63.015 61.300 0.050 0.000 1.433 16 I CB -0.918 37.089 38.000 0.011 0.000 1.082 16 I HN 0.922 nan 8.210 nan 0.000 0.432 17 G N -0.123 108.720 108.800 0.072 0.000 2.394 17 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 17 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 17 G C 1.486 176.418 174.900 0.053 0.000 1.165 17 G CA 0.925 46.061 45.100 0.060 0.000 0.784 17 G HN 0.499 nan 8.290 nan 0.000 0.535 18 N N -0.808 117.925 118.700 0.056 0.000 2.120 18 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 18 N C 1.934 177.465 175.510 0.036 0.000 1.024 18 N CA 1.075 54.153 53.050 0.048 0.000 0.852 18 N CB -0.280 38.244 38.487 0.061 0.000 1.003 18 N HN 0.420 nan 8.380 nan 0.000 0.424 19 Y N 1.658 121.927 120.300 -0.052 0.000 2.181 19 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 19 Y C 1.911 177.762 175.900 -0.081 0.000 1.146 19 Y CA 1.406 59.459 58.100 -0.080 0.000 1.164 19 Y CB -0.095 38.322 38.460 -0.072 0.000 0.982 19 Y HN 0.025 nan 8.280 nan 0.000 0.515 20 I N -0.555 120.054 120.570 0.066 0.000 2.353 20 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 20 I C 2.605 178.664 176.117 -0.095 0.000 1.119 20 I CA 1.135 62.429 61.300 -0.009 0.000 1.417 20 I CB -0.903 37.140 38.000 0.072 0.000 1.078 20 I HN 0.351 nan 8.210 nan 0.000 0.421 21 G N 0.270 109.028 108.800 -0.071 0.000 2.404 21 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 21 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 21 G C 1.456 176.249 174.900 -0.179 0.000 1.174 21 G CA 1.121 46.170 45.100 -0.086 0.000 0.780 21 G HN 0.514 nan 8.290 nan 0.000 0.537 22 A N -1.521 121.140 122.820 -0.266 0.000 1.633 22 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 22 A C 1.867 178.925 177.584 -0.877 0.000 1.823 22 A CA 0.427 52.128 52.037 -0.559 0.000 1.343 22 A CB -0.435 18.381 19.000 -0.307 0.000 1.309 22 A HN 0.133 nan 8.150 nan 0.000 0.404 23 L N 1.247 122.246 121.223 -0.372 0.000 2.030 23 L HA -0.238 4.102 4.340 -0.000 0.000 0.222 23 L C 2.394 179.029 176.870 -0.393 0.000 1.082 23 L CA 2.796 57.502 54.840 -0.223 0.000 0.785 23 L CB -1.079 40.842 42.059 -0.231 0.000 0.895 23 L HN 0.625 nan 8.230 nan 0.000 0.439 24 R N -0.825 119.293 120.500 -0.638 0.000 2.073 24 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 24 R C 2.262 178.359 176.300 -0.338 0.000 1.134 24 R CA 1.671 57.394 56.100 -0.628 0.000 0.952 24 R CB -0.293 29.487 30.300 -0.867 0.000 0.850 24 R HN 0.495 nan 8.270 nan 0.000 0.433 25 Q N -0.573 119.001 119.800 -0.376 0.000 2.368 25 Q HA -0.169 4.171 4.340 -0.000 0.000 0.210 25 Q C 1.301 177.256 176.000 -0.074 0.000 0.982 25 Q CA 1.123 56.786 55.803 -0.232 0.000 0.884 25 Q CB 0.058 28.630 28.738 -0.278 0.000 0.933 25 Q HN 0.295 nan 8.270 nan 0.000 0.460 26 F N -1.030 118.928 119.950 0.012 0.000 2.234 26 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 26 F C 2.177 178.032 175.800 0.092 0.000 1.089 26 F CA 0.374 58.445 58.000 0.117 0.000 1.343 26 F CB -0.772 38.375 39.000 0.245 0.000 1.040 26 F HN -0.108 nan 8.300 nan 0.000 0.498 27 V N -0.186 119.831 119.914 0.172 0.000 2.546 27 V HA -0.270 3.849 4.120 -0.000 0.000 0.254 27 V C 2.106 178.307 176.094 0.178 0.000 1.076 27 V CA 1.883 64.248 62.300 0.108 0.000 1.087 27 V CB -0.630 31.215 31.823 0.036 0.000 0.674 27 V HN 0.365 nan 8.190 nan 0.000 0.470 28 E N -0.337 119.970 120.200 0.179 0.000 2.099 28 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 28 E C 2.222 178.980 176.600 0.264 0.000 0.962 28 E CA 0.392 56.919 56.400 0.212 0.000 0.826 28 E CB -0.052 29.719 29.700 0.119 0.000 0.788 28 E HN 0.461 nan 8.360 nan 0.000 0.461 29 L N 1.869 123.254 121.223 0.269 0.000 2.187 29 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 29 L C 2.713 179.758 176.870 0.292 0.000 1.100 29 L CA 1.279 56.323 54.840 0.339 0.000 0.765 29 L CB -0.671 41.659 42.059 0.452 0.000 0.904 29 L HN 0.260 nan 8.230 nan 0.000 0.437 30 Q N -0.611 119.319 119.800 0.217 0.000 2.368 30 Q HA -0.243 4.097 4.340 -0.000 0.000 0.210 30 Q C 1.470 177.418 176.000 -0.087 0.000 0.982 30 Q CA 1.813 57.655 55.803 0.066 0.000 0.884 30 Q CB -0.356 28.384 28.738 0.004 0.000 0.933 30 Q HN 0.572 nan 8.270 nan 0.000 0.460 31 H N 0.160 119.280 119.070 0.083 0.000 2.486 31 H HA 0.128 4.684 4.556 -0.000 0.000 0.287 31 H C 1.381 176.705 175.328 -0.007 0.000 1.010 31 H CA 1.077 57.145 56.048 0.034 0.000 1.324 31 H CB 0.484 30.260 29.762 0.024 0.000 1.446 31 H HN 0.373 nan 8.280 nan 0.000 0.537 32 E N -0.177 120.061 120.200 0.063 0.000 2.042 32 E HA -0.013 4.336 4.350 -0.000 0.000 0.189 32 E C -0.169 176.318 176.600 -0.188 0.000 0.974 32 E CA 0.460 56.778 56.400 -0.138 0.000 0.806 32 E CB 0.227 29.721 29.700 -0.344 0.000 0.769 32 E HN 0.304 nan 8.360 nan 0.000 0.451 33 Y N 0.501 120.834 120.300 0.054 0.000 2.344 33 Y HA 0.184 4.734 4.550 -0.000 0.000 0.330 33 Y C 0.770 176.667 175.900 -0.006 0.000 1.330 33 Y CA -0.707 57.413 58.100 0.032 0.000 1.479 33 Y CB 0.440 38.923 38.460 0.038 0.000 1.428 33 Y HN -0.143 nan 8.280 nan 0.000 0.544 34 N N 0.893 119.706 118.700 0.188 0.000 2.699 34 N HA 0.209 4.949 4.740 -0.000 0.000 0.232 34 N C -1.688 173.783 175.510 -0.065 0.000 1.027 34 N CA -0.104 52.964 53.050 0.029 0.000 0.920 34 N CB 0.203 38.726 38.487 0.059 0.000 1.148 34 N HN 0.501 nan 8.380 nan 0.000 0.509 35 C N 3.087 122.290 119.300 -0.163 0.000 2.527 35 C HA 0.346 4.805 4.460 -0.000 0.000 0.396 35 C C -0.157 174.492 174.990 -0.567 0.000 1.289 35 C CA -0.257 58.551 59.018 -0.351 0.000 2.047 35 C CB -1.003 26.564 27.740 -0.288 0.000 2.568 35 C HN 0.533 nan 8.230 nan 0.000 0.573 36 Y N 1.841 121.777 120.300 -0.606 0.000 2.338 36 Y HA 0.478 5.028 4.550 -0.000 0.000 0.328 36 Y C -0.274 175.085 175.900 -0.901 0.000 0.965 36 Y CA -0.374 57.391 58.100 -0.558 0.000 1.208 36 Y CB 0.727 38.881 38.460 -0.510 0.000 1.132 36 Y HN 0.571 nan 8.280 nan 0.000 0.469 37 F N 3.054 122.849 119.950 -0.258 0.000 2.332 37 F HA 0.415 4.942 4.527 -0.000 0.000 0.368 37 F C -0.096 175.432 175.800 -0.453 0.000 1.110 37 F CA -0.859 56.909 58.000 -0.388 0.000 1.087 37 F CB 0.958 39.788 39.000 -0.283 0.000 1.235 37 F HN 0.378 nan 8.300 nan 0.000 0.470 38 C N 6.803 125.767 119.300 -0.561 0.000 2.281 38 C HA 0.588 5.047 4.460 -0.000 0.000 0.323 38 C C 0.317 174.983 174.990 -0.539 0.000 1.270 38 C CA -0.922 57.600 59.018 -0.826 0.000 1.559 38 C CB -0.787 26.507 27.740 -0.743 0.000 2.239 38 C HN 0.740 nan 8.230 nan 0.000 0.488 39 I N 7.650 127.900 120.570 -0.533 0.000 2.278 39 I HA 0.059 4.229 4.170 -0.000 0.000 0.300 39 I C 0.875 176.832 176.117 -0.266 0.000 1.174 39 I CA -0.030 61.062 61.300 -0.348 0.000 1.347 39 I CB 0.299 38.117 38.000 -0.304 0.000 1.473 39 I HN 0.653 nan 8.210 nan 0.000 0.595 40 V N 2.569 122.385 119.914 -0.163 0.000 2.278 40 V HA -0.042 4.077 4.120 -0.000 0.000 0.235 40 V C 1.180 177.248 176.094 -0.044 0.000 1.281 40 V CA -0.101 62.172 62.300 -0.045 0.000 1.351 40 V CB -0.827 31.083 31.823 0.146 0.000 1.411 40 V HN 0.741 nan 8.190 nan 0.000 0.491 41 D N 2.414 122.755 120.400 -0.099 0.000 2.277 41 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 41 D C 1.660 177.917 176.300 -0.073 0.000 0.962 41 D CA 0.975 54.925 54.000 -0.083 0.000 0.865 41 D CB 0.015 40.755 40.800 -0.099 0.000 0.939 41 D HN 0.653 nan 8.370 nan 0.000 0.510 42 Q N -0.687 119.055 119.800 -0.096 0.000 2.311 42 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 42 Q C 1.589 177.512 176.000 -0.130 0.000 0.954 42 Q CA 0.794 56.524 55.803 -0.122 0.000 0.885 42 Q CB -0.149 28.495 28.738 -0.155 0.000 0.963 42 Q HN 0.554 nan 8.270 nan 0.000 0.471 43 H N -0.208 118.835 119.070 -0.045 0.000 2.403 43 H HA 0.050 4.606 4.556 -0.000 0.000 0.298 43 H C 1.969 177.250 175.328 -0.080 0.000 1.059 43 H CA 0.950 56.965 56.048 -0.055 0.000 1.363 43 H CB 0.226 29.945 29.762 -0.071 0.000 1.410 43 H HN 0.266 nan 8.280 nan 0.000 0.528 44 A N 0.407 123.253 122.820 0.044 0.000 2.125 44 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 44 A C 1.860 179.430 177.584 -0.023 0.000 1.156 44 A CA 0.954 52.987 52.037 -0.006 0.000 0.671 44 A CB -0.386 18.600 19.000 -0.025 0.000 0.794 44 A HN 0.349 nan 8.150 nan 0.000 0.459 45 I N 0.590 121.139 120.570 -0.035 0.000 3.564 45 I HA -0.063 4.107 4.170 -0.000 0.000 0.294 45 I C 2.112 178.204 176.117 -0.042 0.000 1.289 45 I CA 1.429 62.693 61.300 -0.060 0.000 1.325 45 I CB -0.154 37.801 38.000 -0.075 0.000 1.039 45 I HN 0.437 nan 8.210 nan 0.000 0.474 46 T N -2.609 111.940 114.554 -0.008 0.000 3.100 46 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 46 T C 0.581 175.300 174.700 0.033 0.000 1.118 46 T CA 0.449 62.563 62.100 0.023 0.000 1.058 46 T CB -0.624 68.275 68.868 0.053 0.000 0.953 46 T HN 0.050 nan 8.240 nan 0.000 0.515 47 V N -3.975 115.953 119.914 0.024 0.000 3.074 47 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 47 V C -0.494 175.649 176.094 0.082 0.000 1.117 47 V CA -2.551 59.792 62.300 0.072 0.000 1.014 47 V CB 1.101 32.967 31.823 0.072 0.000 1.057 47 V HN 0.345 nan 8.190 nan 0.000 0.438 48 W N 1.823 123.130 121.300 0.012 0.000 2.343 48 W HA 0.337 4.997 4.660 -0.000 0.000 0.337 48 W C 0.335 176.859 176.519 0.008 0.000 1.320 48 W CA 1.059 58.411 57.345 0.011 0.000 1.290 48 W CB 0.386 29.853 29.460 0.012 0.000 1.206 48 W HN 0.638 nan 8.180 nan 0.000 0.565 49 Q N 3.170 122.922 119.800 -0.080 0.000 2.421 49 Q HA 0.128 4.468 4.340 -0.000 0.000 0.280 49 Q C -1.577 174.404 176.000 -0.032 0.000 1.085 49 Q CA -1.002 54.802 55.803 0.000 0.000 0.807 49 Q CB 2.143 30.837 28.738 -0.074 0.000 1.405 49 Q HN 0.449 nan 8.270 nan 0.000 0.419 50 D N 1.713 122.173 120.400 0.099 0.000 2.313 50 D HA 0.244 4.883 4.640 -0.000 0.000 0.239 50 D C -1.637 174.691 176.300 0.047 0.000 1.142 50 D CA -1.785 52.288 54.000 0.121 0.000 0.847 50 D CB 1.360 42.269 40.800 0.181 0.000 1.082 50 D HN 0.048 nan 8.370 nan 0.000 0.480 51 P HA -0.262 nan 4.420 nan 0.000 0.217 51 P C 1.006 178.332 177.300 0.042 0.000 1.158 51 P CA 1.178 64.279 63.100 0.001 0.000 0.887 51 P CB 0.031 31.731 31.700 0.001 0.000 0.792 52 H N -0.427 118.646 119.070 0.005 0.000 2.357 52 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 52 H C 1.813 177.148 175.328 0.012 0.000 1.082 52 H CA 1.284 57.338 56.048 0.011 0.000 1.342 52 H CB 0.079 29.854 29.762 0.022 0.000 1.389 52 H HN 0.119 nan 8.280 nan 0.000 0.511 53 E N 0.644 120.893 120.200 0.081 0.000 2.007 53 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 53 E C 2.444 179.024 176.600 -0.034 0.000 0.999 53 E CA 0.845 57.264 56.400 0.033 0.000 0.811 53 E CB -0.497 29.250 29.700 0.078 0.000 0.762 53 E HN 0.279 nan 8.360 nan 0.000 0.450 54 L N 1.649 122.858 121.223 -0.023 0.000 2.034 54 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 54 L C 2.484 179.309 176.870 -0.074 0.000 1.077 54 L CA 2.023 56.836 54.840 -0.045 0.000 0.769 54 L CB -0.513 41.516 42.059 -0.049 0.000 0.890 54 L HN -0.018 nan 8.230 nan 0.000 0.435 55 R N -1.356 119.086 120.500 -0.097 0.000 2.120 55 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 55 R C 2.331 178.549 176.300 -0.137 0.000 1.123 55 R CA 1.418 57.448 56.100 -0.117 0.000 0.975 55 R CB -0.194 30.028 30.300 -0.129 0.000 0.866 55 R HN 0.491 nan 8.270 nan 0.000 0.446 56 Q N -0.016 119.681 119.800 -0.170 0.000 2.137 56 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 56 Q C 1.298 177.256 176.000 -0.070 0.000 0.960 56 Q CA 1.481 57.197 55.803 -0.144 0.000 0.847 56 Q CB 0.048 28.683 28.738 -0.172 0.000 0.915 56 Q HN 0.333 nan 8.270 nan 0.000 0.448 57 N N -0.147 118.520 118.700 -0.056 0.000 2.309 57 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 57 N C 1.617 177.096 175.510 -0.051 0.000 1.018 57 N CA 0.932 53.961 53.050 -0.035 0.000 0.876 57 N CB -0.029 38.440 38.487 -0.031 0.000 0.972 57 N HN 0.349 nan 8.380 nan 0.000 0.434 58 I N 1.086 121.612 120.570 -0.072 0.000 2.226 58 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 58 I C 2.329 178.394 176.117 -0.087 0.000 1.100 58 I CA 1.088 62.334 61.300 -0.091 0.000 1.374 58 I CB -0.138 37.805 38.000 -0.096 0.000 1.057 58 I HN 0.064 nan 8.210 nan 0.000 0.413 59 R N 0.287 120.743 120.500 -0.073 0.000 2.075 59 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 59 R C 2.500 178.774 176.300 -0.044 0.000 1.126 59 R CA 1.010 57.069 56.100 -0.069 0.000 0.963 59 R CB -0.290 29.971 30.300 -0.064 0.000 0.858 59 R HN 0.319 nan 8.270 nan 0.000 0.435 60 R N 0.526 121.027 120.500 0.001 0.000 2.080 60 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 60 R C 2.332 178.689 176.300 0.094 0.000 1.137 60 R CA 1.449 57.608 56.100 0.098 0.000 0.943 60 R CB -0.574 29.789 30.300 0.105 0.000 0.846 60 R HN 0.093 nan 8.270 nan 0.000 0.431 61 L N 0.697 121.932 121.223 0.020 0.000 2.012 61 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 61 L C 2.281 179.135 176.870 -0.028 0.000 1.073 61 L CA 2.159 57.001 54.840 0.004 0.000 0.748 61 L CB -0.740 41.270 42.059 -0.082 0.000 0.891 61 L HN 0.191 nan 8.230 nan 0.000 0.431 62 A N -0.824 121.932 122.820 -0.107 0.000 1.902 62 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 62 A C 2.433 179.913 177.584 -0.172 0.000 1.181 62 A CA 1.978 53.916 52.037 -0.165 0.000 0.623 62 A CB -1.175 17.715 19.000 -0.182 0.000 0.818 62 A HN 0.569 nan 8.150 nan 0.000 0.443 63 A N -0.642 122.100 122.820 -0.130 0.000 1.898 63 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 63 A C 2.198 179.781 177.584 -0.001 0.000 1.181 63 A CA 1.430 53.367 52.037 -0.166 0.000 0.620 63 A CB -0.583 18.327 19.000 -0.150 0.000 0.819 63 A HN 0.493 nan 8.150 nan 0.000 0.442 64 L N -2.139 119.192 121.223 0.181 0.000 2.201 64 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 64 L C 2.419 179.347 176.870 0.097 0.000 1.105 64 L CA 1.183 56.148 54.840 0.209 0.000 0.775 64 L CB -0.245 41.903 42.059 0.148 0.000 0.913 64 L HN 0.515 nan 8.230 nan 0.000 0.440 65 Y N -0.404 119.826 120.300 -0.116 0.000 2.263 65 Y HA -0.187 4.363 4.550 -0.000 0.000 0.292 65 Y C 2.292 178.050 175.900 -0.237 0.000 1.130 65 Y CA 1.243 59.229 58.100 -0.190 0.000 1.179 65 Y CB -0.098 38.194 38.460 -0.279 0.000 0.998 65 Y HN 0.064 nan 8.280 nan 0.000 0.532 66 L N -1.302 119.807 121.223 -0.190 0.000 2.056 66 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 66 L C 2.619 179.429 176.870 -0.101 0.000 1.078 66 L CA 1.119 55.757 54.840 -0.338 0.000 0.749 66 L CB -0.792 40.694 42.059 -0.955 0.000 0.901 66 L HN 0.186 nan 8.230 nan 0.000 0.433 67 A N -0.462 122.358 122.820 0.000 0.000 1.933 67 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 67 A C 2.277 179.933 177.584 0.120 0.000 1.175 67 A CA 1.636 53.783 52.037 0.184 0.000 0.628 67 A CB -0.788 18.362 19.000 0.249 0.000 0.814 67 A HN 0.212 nan 8.150 nan 0.000 0.444 68 V N -1.228 118.711 119.914 0.041 0.000 2.720 68 V HA 0.081 4.201 4.120 -0.000 0.000 0.256 68 V C 1.890 178.019 176.094 0.059 0.000 1.082 68 V CA 1.803 64.144 62.300 0.070 0.000 1.101 68 V CB -0.408 31.404 31.823 -0.017 0.000 0.693 68 V HN 1.075 nan 8.190 nan 0.000 0.479 69 G N -1.094 107.715 108.800 0.015 0.000 2.370 69 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.174 69 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.174 69 G C -0.012 174.875 174.900 -0.022 0.000 1.002 69 G CA -0.454 44.666 45.100 0.034 0.000 0.730 69 G HN 0.221 nan 8.290 nan 0.000 0.497 70 I N 2.234 122.728 120.570 -0.126 0.000 2.683 70 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 70 I C -0.036 176.017 176.117 -0.106 0.000 1.175 70 I CA -0.077 61.108 61.300 -0.193 0.000 1.429 70 I CB 0.743 38.509 38.000 -0.390 0.000 1.371 70 I HN 0.086 nan 8.210 nan 0.000 0.569 71 D N 9.917 130.271 120.400 -0.077 0.000 2.380 71 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 71 D C -1.434 174.837 176.300 -0.049 0.000 1.154 71 D CA -1.786 52.194 54.000 -0.034 0.000 0.859 71 D CB 1.684 42.457 40.800 -0.046 0.000 1.045 71 D HN 0.298 nan 8.370 nan 0.000 0.495 72 P HA -0.128 nan 4.420 nan 0.000 0.226 72 P C 1.021 178.307 177.300 -0.022 0.000 1.146 72 P CA 0.978 64.051 63.100 -0.044 0.000 0.773 72 P CB 0.181 31.854 31.700 -0.046 0.000 0.772 73 T N -5.132 109.418 114.554 -0.008 0.000 3.014 73 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 73 T C 1.930 176.610 174.700 -0.032 0.000 1.060 73 T CA 0.201 62.297 62.100 -0.007 0.000 1.040 73 T CB -0.141 68.739 68.868 0.021 0.000 0.971 73 T HN -0.072 nan 8.240 nan 0.000 0.497 74 Q N 1.352 121.119 119.800 -0.056 0.000 2.297 74 Q HA 0.567 4.907 4.340 -0.000 0.000 0.203 74 Q C 0.733 176.669 176.000 -0.107 0.000 0.931 74 Q CA 0.650 56.395 55.803 -0.097 0.000 0.885 74 Q CB 0.274 28.889 28.738 -0.205 0.000 0.991 74 Q HN 0.738 nan 8.270 nan 0.000 0.498 75 A N -1.098 121.671 122.820 -0.084 0.000 2.387 75 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 75 A C -0.868 176.654 177.584 -0.102 0.000 1.165 75 A CA -0.562 51.431 52.037 -0.073 0.000 0.814 75 A CB 1.479 20.552 19.000 0.122 0.000 1.357 75 A HN 0.089 nan 8.150 nan 0.000 0.443 76 T N 1.320 115.776 114.554 -0.163 0.000 2.809 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 76 T C -1.032 173.730 174.700 0.103 0.000 1.015 76 T CA -0.048 61.978 62.100 -0.125 0.000 0.954 76 T CB 0.586 69.235 68.868 -0.365 0.000 0.950 76 T HN 0.546 nan 8.240 nan 0.000 0.450 77 L N 6.315 127.610 121.223 0.121 0.000 2.298 77 L HA 0.827 5.167 4.340 -0.000 0.000 0.284 77 L C -1.309 175.678 176.870 0.195 0.000 1.013 77 L CA -0.694 54.221 54.840 0.125 0.000 0.824 77 L CB 0.173 42.209 42.059 -0.038 0.000 1.221 77 L HN 0.609 nan 8.230 nan 0.000 0.418 78 F N 3.624 123.525 119.950 -0.083 0.000 2.662 78 F HA 0.688 5.215 4.527 -0.000 0.000 0.312 78 F C -1.263 174.484 175.800 -0.089 0.000 1.113 78 F CA -1.614 56.344 58.000 -0.070 0.000 0.951 78 F CB 0.783 39.770 39.000 -0.022 0.000 1.344 78 F HN 0.199 nan 8.300 nan 0.000 0.462 79 I N 2.887 123.381 120.570 -0.128 0.000 2.342 79 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 79 I C 1.398 177.356 176.117 -0.265 0.000 1.010 79 I CA -0.292 60.859 61.300 -0.248 0.000 1.308 79 I CB 1.612 39.542 38.000 -0.116 0.000 1.400 79 I HN 0.913 nan 8.210 nan 0.000 0.488 80 Q N 4.222 123.765 119.800 -0.427 0.000 2.012 80 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 80 Q C 2.082 177.943 176.000 -0.232 0.000 1.009 80 Q CA 3.134 58.688 55.803 -0.414 0.000 0.866 80 Q CB -0.005 28.530 28.738 -0.338 0.000 0.945 80 Q HN 0.887 nan 8.270 nan 0.000 0.414 81 S N -0.288 115.324 115.700 -0.147 0.000 2.462 81 S HA -0.175 4.295 4.470 -0.000 0.000 0.243 81 S C 1.228 175.814 174.600 -0.024 0.000 1.003 81 S CA 1.456 59.609 58.200 -0.078 0.000 0.970 81 S CB -0.312 62.845 63.200 -0.072 0.000 0.762 81 S HN 0.485 nan 8.310 nan 0.000 0.510 82 E N 0.409 120.613 120.200 0.007 0.000 2.502 82 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 82 E C -0.559 176.095 176.600 0.090 0.000 1.062 82 E CA 0.149 56.579 56.400 0.050 0.000 0.867 82 E CB 0.285 30.025 29.700 0.066 0.000 0.888 82 E HN 0.360 nan 8.360 nan 0.000 0.510 83 V N 2.478 122.461 119.914 0.115 0.000 2.289 83 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 83 V C -1.887 174.302 176.094 0.158 0.000 1.026 83 V CA -1.235 61.168 62.300 0.171 0.000 0.807 83 V CB 1.382 33.400 31.823 0.325 0.000 1.044 83 V HN -0.053 nan 8.190 nan 0.000 0.443 84 P HA -0.206 nan 4.420 nan 0.000 0.217 84 P C 1.745 179.102 177.300 0.096 0.000 1.148 84 P CA 1.699 64.844 63.100 0.075 0.000 0.828 84 P CB 0.313 32.037 31.700 0.040 0.000 0.783 85 A N -0.715 122.167 122.820 0.104 0.000 1.958 85 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 85 A C 1.926 179.533 177.584 0.038 0.000 1.178 85 A CA 2.109 54.172 52.037 0.043 0.000 0.642 85 A CB -1.799 17.195 19.000 -0.011 0.000 0.816 85 A HN 0.247 nan 8.150 nan 0.000 0.453 86 H N -0.552 118.512 119.070 -0.011 0.000 2.352 86 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 86 H C 2.438 177.747 175.328 -0.033 0.000 1.097 86 H CA 1.847 57.882 56.048 -0.022 0.000 1.311 86 H CB -0.260 29.524 29.762 0.038 0.000 1.377 86 H HN 0.534 nan 8.280 nan 0.000 0.504 87 A N 0.341 123.230 122.820 0.115 0.000 1.929 87 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 87 A C 2.160 179.786 177.584 0.070 0.000 1.176 87 A CA 1.227 53.301 52.037 0.062 0.000 0.628 87 A CB -0.254 18.766 19.000 0.033 0.000 0.816 87 A HN 0.448 nan 8.150 nan 0.000 0.444 88 Q N -0.506 119.326 119.800 0.053 0.000 2.046 88 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 88 Q C 2.440 178.474 176.000 0.057 0.000 0.975 88 Q CA 1.405 57.245 55.803 0.062 0.000 0.836 88 Q CB -0.358 28.396 28.738 0.027 0.000 0.896 88 Q HN 0.659 nan 8.270 nan 0.000 0.428 89 A N 1.094 123.900 122.820 -0.024 0.000 1.930 89 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 89 A C 2.305 179.832 177.584 -0.094 0.000 1.175 89 A CA 1.479 53.457 52.037 -0.098 0.000 0.627 89 A CB -0.775 18.105 19.000 -0.199 0.000 0.815 89 A HN 0.393 nan 8.150 nan 0.000 0.443 90 A N -1.132 121.659 122.820 -0.049 0.000 1.940 90 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 90 A C 2.107 179.697 177.584 0.010 0.000 1.176 90 A CA 1.407 53.420 52.037 -0.039 0.000 0.631 90 A CB -0.894 18.108 19.000 0.003 0.000 0.814 90 A HN 0.880 nan 8.150 nan 0.000 0.446 91 W N 0.250 121.504 121.300 -0.077 0.000 2.379 91 W HA -0.175 4.485 4.660 -0.000 0.000 0.307 91 W C 2.062 178.546 176.519 -0.057 0.000 1.200 91 W CA 1.731 59.040 57.345 -0.060 0.000 1.297 91 W CB -0.306 29.126 29.460 -0.047 0.000 1.140 91 W HN 0.334 nan 8.180 nan 0.000 0.507 92 M N 0.733 120.222 119.600 -0.185 0.000 2.108 92 M HA -0.276 4.204 4.480 -0.000 0.000 0.261 92 M C 2.186 178.319 176.300 -0.278 0.000 1.066 92 M CA 1.706 56.851 55.300 -0.259 0.000 1.107 92 M CB -0.875 31.670 32.600 -0.091 0.000 1.356 92 M HN 0.004 nan 8.290 nan 0.000 0.406 93 L N -0.512 120.569 121.223 -0.237 0.000 2.141 93 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 93 L C 2.464 179.169 176.870 -0.275 0.000 1.094 93 L CA 1.045 55.755 54.840 -0.218 0.000 0.763 93 L CB -0.711 41.207 42.059 -0.235 0.000 0.908 93 L HN 0.399 nan 8.230 nan 0.000 0.437 94 Q N -0.751 118.835 119.800 -0.356 0.000 2.234 94 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 94 Q C 2.294 178.020 176.000 -0.457 0.000 0.980 94 Q CA 1.372 56.941 55.803 -0.388 0.000 0.869 94 Q CB -0.164 28.314 28.738 -0.433 0.000 0.912 94 Q HN 0.595 nan 8.270 nan 0.000 0.436 95 C N -0.044 118.931 119.300 -0.541 0.000 2.539 95 C HA 0.033 4.493 4.460 -0.000 0.000 0.268 95 C C 2.200 177.033 174.990 -0.261 0.000 1.395 95 C CA 0.057 58.821 59.018 -0.423 0.000 1.757 95 C CB -0.722 26.756 27.740 -0.437 0.000 1.851 95 C HN 0.564 nan 8.230 nan 0.000 0.545 96 I N -2.819 117.605 120.570 -0.243 0.000 4.082 96 I HA 0.326 4.496 4.170 -0.000 0.000 0.337 96 I C 0.353 176.221 176.117 -0.414 0.000 1.352 96 I CA 0.200 61.357 61.300 -0.238 0.000 1.097 96 I CB -0.054 37.911 38.000 -0.058 0.000 1.048 96 I HN -0.016 nan 8.210 nan 0.000 0.393 97 V N 1.940 121.636 119.914 -0.363 0.000 2.481 97 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 97 V C -0.647 175.229 176.094 -0.364 0.000 1.042 97 V CA -0.324 61.755 62.300 -0.369 0.000 0.928 97 V CB 1.074 32.759 31.823 -0.229 0.000 0.986 97 V HN 0.196 nan 8.190 nan 0.000 0.462 98 Y N 5.388 125.646 120.300 -0.070 0.000 2.301 98 Y HA 0.386 4.936 4.550 -0.000 0.000 0.328 98 Y C 1.321 177.172 175.900 -0.081 0.000 1.242 98 Y CA -0.460 57.601 58.100 -0.066 0.000 1.323 98 Y CB 0.598 39.029 38.460 -0.048 0.000 1.266 98 Y HN 0.567 nan 8.280 nan 0.000 0.527 99 I N 1.033 121.659 120.570 0.094 0.000 2.264 99 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 99 I C 2.291 178.400 176.117 -0.014 0.000 1.111 99 I CA 1.661 62.960 61.300 -0.002 0.000 1.382 99 I CB -0.676 37.322 38.000 -0.004 0.000 1.060 99 I HN 0.929 nan 8.210 nan 0.000 0.418 100 G N 0.746 109.567 108.800 0.035 0.000 2.421 100 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 100 G C 1.506 176.415 174.900 0.016 0.000 1.171 100 G CA 0.609 45.720 45.100 0.018 0.000 0.775 100 G HN 0.451 nan 8.290 nan 0.000 0.543 101 E N -0.018 120.210 120.200 0.047 0.000 2.209 101 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 101 E C 2.485 179.063 176.600 -0.037 0.000 0.993 101 E CA 0.432 56.846 56.400 0.024 0.000 0.819 101 E CB -0.124 29.604 29.700 0.046 0.000 0.745 101 E HN 0.415 nan 8.360 nan 0.000 0.477 102 L N 0.660 121.826 121.223 -0.096 0.000 2.068 102 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 102 L C 2.240 178.928 176.870 -0.304 0.000 1.076 102 L CA 0.927 55.642 54.840 -0.208 0.000 0.753 102 L CB -0.190 41.711 42.059 -0.263 0.000 0.910 102 L HN 0.055 nan 8.230 nan 0.000 0.439 103 E N 0.363 120.393 120.200 -0.283 0.000 2.338 103 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 103 E C 1.993 178.713 176.600 0.201 0.000 1.007 103 E CA 0.643 56.902 56.400 -0.234 0.000 0.849 103 E CB 0.070 29.734 29.700 -0.060 0.000 0.774 103 E HN 0.516 nan 8.360 nan 0.000 0.506 104 R N 0.238 120.799 120.500 0.101 0.000 2.246 104 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 104 R C 1.029 177.414 176.300 0.142 0.000 0.984 104 R CA -0.098 56.077 56.100 0.124 0.000 1.015 104 R CB -0.280 30.056 30.300 0.060 0.000 0.930 104 R HN -0.057 nan 8.270 nan 0.000 0.475 105 M N 2.693 122.385 119.600 0.152 0.000 2.390 105 M HA -0.019 4.461 4.480 -0.000 0.000 0.353 105 M C 0.386 176.806 176.300 0.200 0.000 1.623 105 M CA 0.779 56.166 55.300 0.144 0.000 1.065 105 M CB 1.253 33.944 32.600 0.151 0.000 2.025 105 M HN 0.116 nan 8.290 nan 0.000 0.461 106 T N 2.334 116.935 114.554 0.080 0.000 2.929 106 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 106 T C 1.346 176.087 174.700 0.068 0.000 1.085 106 T CA 1.404 63.534 62.100 0.050 0.000 1.125 106 T CB -0.107 68.760 68.868 -0.001 0.000 0.874 106 T HN 0.759 nan 8.240 nan 0.000 0.494 107 Q N -0.169 119.704 119.800 0.122 0.000 2.311 107 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 107 Q C 1.624 177.802 176.000 0.297 0.000 0.954 107 Q CA 0.720 56.655 55.803 0.221 0.000 0.885 107 Q CB -0.246 28.751 28.738 0.431 0.000 0.963 107 Q HN 0.604 nan 8.270 nan 0.000 0.471 108 F N 0.456 120.511 119.950 0.175 0.000 2.123 108 F HA 0.128 4.654 4.527 -0.000 0.000 0.289 108 F C 1.353 177.211 175.800 0.098 0.000 1.099 108 F CA 1.213 59.305 58.000 0.155 0.000 1.234 108 F CB -0.162 38.896 39.000 0.097 0.000 1.034 108 F HN -0.120 nan 8.300 nan 0.000 0.479 109 K N 0.425 120.593 120.400 -0.388 0.000 2.360 109 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 109 K C 1.864 178.292 176.600 -0.286 0.000 1.046 109 K CA 1.577 57.581 56.287 -0.473 0.000 0.940 109 K CB -0.259 32.163 32.500 -0.128 0.000 0.748 109 K HN 0.503 nan 8.250 nan 0.000 0.465 110 E N 0.956 121.060 120.200 -0.159 0.000 2.016 110 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 110 E C 1.547 178.093 176.600 -0.090 0.000 0.985 110 E CA 1.003 57.353 56.400 -0.083 0.000 0.802 110 E CB 0.180 29.871 29.700 -0.015 0.000 0.762 110 E HN 0.209 nan 8.360 nan 0.000 0.448 111 K N 0.528 120.881 120.400 -0.077 0.000 2.418 111 K HA 0.019 4.339 4.320 -0.000 0.000 0.195 111 K C 1.854 178.402 176.600 -0.086 0.000 1.035 111 K CA 0.722 56.983 56.287 -0.044 0.000 1.003 111 K CB 0.310 32.824 32.500 0.022 0.000 0.793 111 K HN 0.027 nan 8.250 nan 0.000 0.494 112 S N -0.317 115.239 115.700 -0.239 0.000 2.593 112 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 112 S C 1.646 176.135 174.600 -0.185 0.000 0.966 112 S CA 0.202 58.235 58.200 -0.278 0.000 0.914 112 S CB 0.394 63.116 63.200 -0.796 0.000 0.776 112 S HN 0.233 nan 8.310 nan 0.000 0.523 113 A N 1.359 124.092 122.820 -0.143 0.000 1.993 113 A HA 0.600 4.920 4.320 -0.000 0.000 0.207 113 A C 1.649 179.206 177.584 -0.046 0.000 1.224 113 A CA 0.441 52.425 52.037 -0.088 0.000 0.749 113 A CB -0.652 18.297 19.000 -0.085 0.000 0.884 113 A HN 0.592 nan 8.150 nan 0.000 0.467 114 G N 0.256 109.033 108.800 -0.039 0.000 3.714 114 G HA2 0.599 4.559 3.960 -0.000 0.000 0.276 114 G HA3 0.599 4.559 3.960 -0.000 0.000 0.276 114 G C -0.191 174.705 174.900 -0.006 0.000 1.058 114 G CA 0.682 45.771 45.100 -0.018 0.000 1.700 114 G HN 1.162 nan 8.290 nan 0.000 0.605 115 A N -0.524 122.295 122.820 -0.001 0.000 2.550 115 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 115 A C 0.501 178.095 177.584 0.017 0.000 1.001 115 A CA 0.215 52.260 52.037 0.013 0.000 0.660 115 A CB 0.066 19.081 19.000 0.025 0.000 1.308 115 A HN 1.144 nan 8.150 nan 0.000 0.426 116 A N 0.144 122.979 122.820 0.024 0.000 1.878 116 A HA 0.660 4.980 4.320 -0.000 0.000 0.213 116 A C 1.150 178.758 177.584 0.040 0.000 1.192 116 A CA 1.813 53.867 52.037 0.027 0.000 0.619 116 A CB -0.196 18.818 19.000 0.024 0.000 0.837 116 A HN 2.611 nan 8.150 nan 0.000 0.446 117 A N -1.008 121.841 122.820 0.049 0.000 2.402 117 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 117 A C -0.325 177.306 177.584 0.079 0.000 1.051 117 A CA 0.168 52.243 52.037 0.064 0.000 0.716 117 A CB 0.774 19.811 19.000 0.061 0.000 1.223 117 A HN 1.316 nan 8.150 nan 0.000 0.425 118 A N 1.481 124.358 122.820 0.095 0.000 2.311 118 A HA 0.896 5.215 4.320 -0.000 0.000 0.334 118 A C 0.560 178.216 177.584 0.120 0.000 1.139 118 A CA -0.060 52.044 52.037 0.112 0.000 0.830 118 A CB 0.879 19.954 19.000 0.125 0.000 1.234 118 A HN 2.383 nan 8.150 nan 0.000 0.483 119 A N 0.207 123.099 122.820 0.120 0.000 2.498 119 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 119 A C 1.391 179.048 177.584 0.122 0.000 1.068 119 A CA 0.361 52.461 52.037 0.105 0.000 0.766 119 A CB -0.223 18.831 19.000 0.090 0.000 1.003 119 A HN 2.061 nan 8.150 nan 0.000 0.497 120 A N 2.390 125.269 122.820 0.099 0.000 2.125 120 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 120 A C 2.061 179.710 177.584 0.109 0.000 1.156 120 A CA 1.857 53.951 52.037 0.096 0.000 0.671 120 A CB -0.831 18.210 19.000 0.069 0.000 0.794 120 A HN 1.374 nan 8.150 nan 0.000 0.459 121 G N -0.684 108.186 108.800 0.117 0.000 2.443 121 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.219 121 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.219 121 G C 1.176 176.230 174.900 0.257 0.000 1.131 121 G CA 0.775 45.962 45.100 0.145 0.000 0.775 121 G HN 0.396 nan 8.290 nan 0.000 0.547 122 L N -0.203 121.176 121.223 0.260 0.000 2.551 122 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 122 L C 2.066 179.224 176.870 0.480 0.000 1.153 122 L CA 0.776 55.844 54.840 0.381 0.000 0.851 122 L CB 0.207 42.439 42.059 0.288 0.000 0.959 122 L HN 0.295 nan 8.230 nan 0.000 0.451 123 L N -2.343 119.029 121.223 0.249 0.000 2.781 123 L HA 0.185 4.525 4.340 -0.000 0.000 0.245 123 L C 1.525 178.304 176.870 -0.151 0.000 1.118 123 L CA 0.874 55.694 54.840 -0.033 0.000 0.918 123 L CB 0.034 41.981 42.059 -0.185 0.000 1.246 123 L HN 0.197 nan 8.230 nan 0.000 0.526 124 T N -3.761 110.782 114.554 -0.019 0.000 3.132 124 T HA 0.100 4.450 4.350 -0.000 0.000 0.274 124 T C 1.382 176.069 174.700 -0.022 0.000 1.011 124 T CA 0.332 62.397 62.100 -0.060 0.000 0.899 124 T CB -0.662 68.209 68.868 0.005 0.000 1.089 124 T HN 0.443 nan 8.240 nan 0.000 0.543 125 Y N 0.900 121.227 120.300 0.046 0.000 2.373 125 Y HA 0.331 4.881 4.550 -0.000 0.000 0.293 125 Y C -1.193 174.761 175.900 0.090 0.000 1.129 125 Y CA -0.466 57.697 58.100 0.104 0.000 1.226 125 Y CB -1.823 36.764 38.460 0.211 0.000 1.000 125 Y HN 0.164 nan 8.280 nan 0.000 0.549 126 P HA -0.134 nan 4.420 nan 0.000 0.214 126 P C -1.164 176.048 177.300 -0.147 0.000 1.163 126 P CA 2.702 65.587 63.100 -0.359 0.000 0.889 126 P CB -1.119 30.343 31.700 -0.397 0.000 0.790 127 P HA -0.160 nan 4.420 nan 0.000 0.217 127 P C 1.554 178.794 177.300 -0.100 0.000 1.148 127 P CA 0.962 63.979 63.100 -0.138 0.000 0.828 127 P CB -0.401 31.212 31.700 -0.145 0.000 0.783 128 L N -1.343 119.868 121.223 -0.020 0.000 2.072 128 L HA -0.025 4.314 4.340 -0.000 0.000 0.205 128 L C 2.270 179.183 176.870 0.070 0.000 1.079 128 L CA 1.705 56.544 54.840 -0.003 0.000 0.752 128 L CB -1.228 40.797 42.059 -0.056 0.000 0.906 128 L HN -0.105 nan 8.230 nan 0.000 0.436 129 M N -0.675 119.059 119.600 0.223 0.000 2.080 129 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 129 M C 2.164 178.427 176.300 -0.063 0.000 1.068 129 M CA 2.172 57.577 55.300 0.176 0.000 1.109 129 M CB -0.260 32.376 32.600 0.059 0.000 1.342 129 M HN 0.354 nan 8.290 nan 0.000 0.405 130 A N 0.412 123.156 122.820 -0.126 0.000 1.908 130 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 130 A C 2.326 179.697 177.584 -0.354 0.000 1.181 130 A CA 2.169 54.064 52.037 -0.236 0.000 0.627 130 A CB -1.237 17.620 19.000 -0.238 0.000 0.818 130 A HN 0.713 nan 8.150 nan 0.000 0.445 131 A N -0.040 122.587 122.820 -0.321 0.000 1.930 131 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 131 A C 1.745 179.020 177.584 -0.515 0.000 1.175 131 A CA 1.756 53.541 52.037 -0.419 0.000 0.627 131 A CB -0.559 18.255 19.000 -0.309 0.000 0.815 131 A HN 0.493 nan 8.150 nan 0.000 0.443 132 D N 0.370 120.541 120.400 -0.382 0.000 2.106 132 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 132 D C 1.894 177.651 176.300 -0.905 0.000 0.997 132 D CA 1.554 55.286 54.000 -0.446 0.000 0.834 132 D CB -0.398 40.366 40.800 -0.060 0.000 0.956 132 D HN 0.551 nan 8.370 nan 0.000 0.448 133 I N 0.793 120.869 120.570 -0.823 0.000 2.094 133 I HA -0.221 3.949 4.170 -0.000 0.000 0.234 133 I C 2.524 178.327 176.117 -0.523 0.000 1.063 133 I CA 0.718 61.561 61.300 -0.762 0.000 1.328 133 I CB -0.408 37.336 38.000 -0.426 0.000 1.058 133 I HN -0.057 nan 8.210 nan 0.000 0.400 134 L N 0.508 121.422 121.223 -0.515 0.000 2.189 134 L HA -0.236 4.103 4.340 -0.000 0.000 0.214 134 L C 2.514 179.129 176.870 -0.425 0.000 1.097 134 L CA 1.203 55.726 54.840 -0.530 0.000 0.764 134 L CB -0.763 40.679 42.059 -1.029 0.000 0.900 134 L HN 0.358 nan 8.230 nan 0.000 0.436 135 L N -1.304 119.569 121.223 -0.584 0.000 2.265 135 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 135 L C 1.388 177.802 176.870 -0.760 0.000 1.117 135 L CA 1.074 55.507 54.840 -0.679 0.000 0.782 135 L CB -0.170 41.281 42.059 -1.014 0.000 0.914 135 L HN 0.266 nan 8.230 nan 0.000 0.441 136 Y N -1.409 118.723 120.300 -0.279 0.000 2.636 136 Y HA 0.169 4.719 4.550 -0.000 0.000 0.260 136 Y C 0.763 176.586 175.900 -0.129 0.000 1.177 136 Y CA -0.778 57.157 58.100 -0.275 0.000 1.209 136 Y CB -0.503 37.628 38.460 -0.549 0.000 1.166 136 Y HN 0.115 nan 8.280 nan 0.000 0.531 137 N N -0.402 118.296 118.700 -0.004 0.000 2.681 137 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 137 N C 0.110 175.657 175.510 0.062 0.000 1.133 137 N CA 1.136 54.212 53.050 0.042 0.000 0.732 137 N CB -1.162 37.359 38.487 0.058 0.000 1.107 137 N HN 0.445 nan 8.380 nan 0.000 0.559 138 T N -2.928 111.660 114.554 0.056 0.000 2.946 138 T HA -0.024 4.325 4.350 -0.000 0.000 0.312 138 T C 0.789 175.519 174.700 0.049 0.000 1.066 138 T CA 0.296 62.447 62.100 0.085 0.000 1.138 138 T CB 0.819 69.754 68.868 0.112 0.000 1.014 138 T HN 0.086 nan 8.240 nan 0.000 0.544 139 D N 2.167 122.600 120.400 0.055 0.000 2.369 139 D HA 0.195 4.835 4.640 -0.000 0.000 0.231 139 D C 0.579 176.885 176.300 0.010 0.000 0.967 139 D CA 0.617 54.638 54.000 0.035 0.000 0.905 139 D CB 0.459 41.288 40.800 0.048 0.000 1.044 139 D HN 0.565 nan 8.370 nan 0.000 0.487 140 I N 1.450 122.013 120.570 -0.012 0.000 2.433 140 I HA 0.209 4.378 4.170 -0.000 0.000 0.292 140 I C -0.722 175.391 176.117 -0.007 0.000 1.001 140 I CA -0.712 60.567 61.300 -0.035 0.000 1.119 140 I CB 2.874 40.802 38.000 -0.120 0.000 1.289 140 I HN -0.356 nan 8.210 nan 0.000 0.438 141 V N 7.479 127.403 119.914 0.015 0.000 2.325 141 V HA 0.285 4.405 4.120 -0.000 0.000 0.280 141 V C -2.221 173.906 176.094 0.055 0.000 1.016 141 V CA -1.612 60.717 62.300 0.050 0.000 0.818 141 V CB 1.358 33.214 31.823 0.055 0.000 1.019 141 V HN 0.567 nan 8.190 nan 0.000 0.434 142 P HA 0.178 nan 4.420 nan 0.000 0.269 142 P C -0.494 176.879 177.300 0.123 0.000 1.263 142 P CA 0.420 63.593 63.100 0.121 0.000 0.813 142 P CB 1.220 33.069 31.700 0.248 0.000 0.868 143 V N 1.364 121.334 119.914 0.093 0.000 3.102 143 V HA 0.915 5.035 4.120 -0.000 0.000 0.312 143 V C 0.192 176.329 176.094 0.072 0.000 1.135 143 V CA -1.021 61.333 62.300 0.089 0.000 1.022 143 V CB 1.689 33.562 31.823 0.083 0.000 1.056 143 V HN 0.496 nan 8.190 nan 0.000 0.436 144 G N 0.470 109.312 108.800 0.069 0.000 2.537 144 G HA2 0.480 4.440 3.960 -0.000 0.000 0.273 144 G HA3 0.480 4.440 3.960 -0.000 0.000 0.273 144 G C 0.170 175.097 174.900 0.045 0.000 1.189 144 G CA -0.030 45.102 45.100 0.053 0.000 0.881 144 G HN 0.962 nan 8.290 nan 0.000 0.535 145 E N 0.201 120.422 120.200 0.034 0.000 2.209 145 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 145 E C 1.868 178.479 176.600 0.019 0.000 0.993 145 E CA 1.413 57.828 56.400 0.025 0.000 0.819 145 E CB 0.097 29.809 29.700 0.019 0.000 0.745 145 E HN 0.676 nan 8.360 nan 0.000 0.477 146 D N 0.179 120.594 120.400 0.026 0.000 2.363 146 D HA -0.138 4.501 4.640 -0.000 0.000 0.220 146 D C 1.181 177.497 176.300 0.026 0.000 0.994 146 D CA 0.564 54.576 54.000 0.020 0.000 0.890 146 D CB 0.049 40.868 40.800 0.031 0.000 0.906 146 D HN 0.217 nan 8.370 nan 0.000 0.530 147 Q N -0.230 119.603 119.800 0.055 0.000 2.214 147 Q HA 0.067 4.407 4.340 -0.000 0.000 0.229 147 Q C 1.573 177.617 176.000 0.073 0.000 0.835 147 Q CA -0.130 55.742 55.803 0.115 0.000 0.953 147 Q CB 0.798 29.638 28.738 0.170 0.000 1.131 147 Q HN 0.072 nan 8.270 nan 0.000 0.501 148 K N 2.236 122.654 120.400 0.031 0.000 2.059 148 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 148 K C 1.897 178.500 176.600 0.004 0.000 1.050 148 K CA 1.837 58.138 56.287 0.023 0.000 0.927 148 K CB -0.159 32.348 32.500 0.011 0.000 0.714 148 K HN 0.109 nan 8.250 nan 0.000 0.447 149 Q N -0.887 118.883 119.800 -0.050 0.000 2.197 149 Q HA -0.251 4.088 4.340 -0.000 0.000 0.207 149 Q C 1.687 177.645 176.000 -0.071 0.000 0.984 149 Q CA 1.706 57.456 55.803 -0.089 0.000 0.869 149 Q CB -0.120 28.520 28.738 -0.163 0.000 0.906 149 Q HN 0.575 nan 8.270 nan 0.000 0.426 150 H N -0.211 118.874 119.070 0.025 0.000 2.363 150 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 150 H C 2.094 177.417 175.328 -0.007 0.000 1.074 150 H CA 1.045 57.103 56.048 0.017 0.000 1.354 150 H CB 0.078 29.868 29.762 0.046 0.000 1.397 150 H HN 0.263 nan 8.280 nan 0.000 0.516 151 I N 1.218 121.861 120.570 0.122 0.000 2.361 151 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 151 I C 2.147 178.277 176.117 0.022 0.000 1.133 151 I CA 0.840 62.170 61.300 0.051 0.000 1.413 151 I CB -0.655 37.369 38.000 0.040 0.000 1.073 151 I HN 0.183 nan 8.210 nan 0.000 0.424 152 E N 0.698 120.912 120.200 0.025 0.000 2.038 152 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 152 E C 2.232 178.835 176.600 0.004 0.000 1.000 152 E CA 1.063 57.469 56.400 0.010 0.000 0.803 152 E CB -0.633 29.071 29.700 0.005 0.000 0.750 152 E HN 0.337 nan 8.360 nan 0.000 0.448 153 L N 1.124 122.354 121.223 0.011 0.000 2.042 153 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 153 L C 2.564 179.411 176.870 -0.039 0.000 1.076 153 L CA 2.524 57.361 54.840 -0.006 0.000 0.749 153 L CB -1.056 41.007 42.059 0.007 0.000 0.893 153 L HN 0.219 nan 8.230 nan 0.000 0.432 154 T N -1.739 112.786 114.554 -0.048 0.000 2.915 154 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 154 T C 2.053 176.691 174.700 -0.104 0.000 1.071 154 T CA 1.399 63.434 62.100 -0.108 0.000 1.132 154 T CB -0.204 68.588 68.868 -0.127 0.000 0.878 154 T HN 0.446 nan 8.240 nan 0.000 0.479 155 R N 0.484 120.951 120.500 -0.054 0.000 2.057 155 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 155 R C 2.405 178.697 176.300 -0.014 0.000 1.136 155 R CA 1.688 57.769 56.100 -0.032 0.000 0.952 155 R CB -0.285 30.009 30.300 -0.009 0.000 0.848 155 R HN 0.436 nan 8.270 nan 0.000 0.430 156 D N 1.016 121.411 120.400 -0.009 0.000 2.106 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 156 D C 2.034 178.338 176.300 0.008 0.000 0.997 156 D CA 1.201 55.206 54.000 0.008 0.000 0.834 156 D CB -0.353 40.453 40.800 0.010 0.000 0.956 156 D HN 0.144 nan 8.370 nan 0.000 0.448 157 L N 0.769 121.974 121.223 -0.031 0.000 2.013 157 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 157 L C 2.607 179.496 176.870 0.033 0.000 1.073 157 L CA 1.434 56.251 54.840 -0.038 0.000 0.753 157 L CB -0.509 41.475 42.059 -0.125 0.000 0.890 157 L HN -0.001 nan 8.230 nan 0.000 0.432 158 A N -0.253 122.555 122.820 -0.021 0.000 1.851 158 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 158 A C 2.225 179.953 177.584 0.240 0.000 1.195 158 A CA 2.125 54.218 52.037 0.094 0.000 0.622 158 A CB -0.743 18.257 19.000 0.000 0.000 0.831 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 E N -0.817 119.463 120.200 0.132 0.000 2.097 159 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 159 E C 2.325 179.002 176.600 0.128 0.000 1.000 159 E CA 1.463 57.935 56.400 0.120 0.000 0.804 159 E CB -0.132 29.609 29.700 0.069 0.000 0.740 159 E HN 0.567 nan 8.360 nan 0.000 0.454 160 R N -0.487 120.084 120.500 0.119 0.000 2.096 160 R HA -0.170 4.169 4.340 -0.000 0.000 0.235 160 R C 2.224 178.610 176.300 0.143 0.000 1.127 160 R CA 1.474 57.632 56.100 0.095 0.000 0.968 160 R CB -0.358 29.979 30.300 0.061 0.000 0.861 160 R HN 0.233 nan 8.270 nan 0.000 0.440 161 F N 1.731 121.757 119.950 0.126 0.000 2.186 161 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 161 F C 1.837 177.752 175.800 0.191 0.000 1.090 161 F CA 1.334 59.469 58.000 0.225 0.000 1.307 161 F CB -0.184 39.001 39.000 0.308 0.000 1.019 161 F HN 0.067 nan 8.300 nan 0.000 0.489 162 N N 0.827 119.721 118.700 0.323 0.000 2.084 162 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 162 N C 1.773 177.301 175.510 0.030 0.000 1.030 162 N CA 1.499 54.652 53.050 0.171 0.000 0.849 162 N CB -0.314 38.267 38.487 0.156 0.000 1.012 162 N HN 0.383 nan 8.380 nan 0.000 0.423 163 K N 0.748 121.154 120.400 0.010 0.000 2.025 163 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 163 K C 2.187 178.703 176.600 -0.139 0.000 1.049 163 K CA 0.629 56.888 56.287 -0.047 0.000 0.933 163 K CB -0.084 32.398 32.500 -0.030 0.000 0.714 163 K HN 0.097 nan 8.250 nan 0.000 0.438 164 R N 0.133 120.506 120.500 -0.211 0.000 2.073 164 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 164 R C 1.334 177.222 176.300 -0.686 0.000 1.134 164 R CA 1.740 57.563 56.100 -0.461 0.000 0.952 164 R CB 0.015 29.980 30.300 -0.558 0.000 0.850 164 R HN 0.281 nan 8.270 nan 0.000 0.433 165 Y N -1.443 118.611 120.300 -0.409 0.000 2.481 165 Y HA 0.361 4.911 4.550 -0.000 0.000 0.247 165 Y C 0.510 176.265 175.900 -0.241 0.000 1.151 165 Y CA 0.293 58.153 58.100 -0.400 0.000 1.238 165 Y CB 1.475 39.508 38.460 -0.713 0.000 1.179 165 Y HN 0.285 nan 8.280 nan 0.000 0.524 166 G N 1.284 110.045 108.800 -0.065 0.000 2.770 166 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 166 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 166 G C -0.905 174.001 174.900 0.010 0.000 1.180 166 G CA -1.040 44.045 45.100 -0.025 0.000 0.767 166 G HN 0.167 nan 8.290 nan 0.000 0.646 167 E N 0.483 120.689 120.200 0.009 0.000 2.694 167 E HA 0.263 4.613 4.350 -0.000 0.000 0.250 167 E C 1.035 177.626 176.600 -0.015 0.000 0.963 167 E CA 0.832 57.243 56.400 0.018 0.000 0.949 167 E CB 0.208 29.916 29.700 0.012 0.000 0.911 167 E HN 0.642 nan 8.360 nan 0.000 0.500 168 L N 4.358 125.550 121.223 -0.051 0.000 2.406 168 L HA 0.225 4.565 4.340 -0.000 0.000 0.228 168 L C -0.409 176.316 176.870 -0.241 0.000 1.081 168 L CA -0.239 54.478 54.840 -0.205 0.000 1.089 168 L CB 0.327 42.167 42.059 -0.365 0.000 2.191 168 L HN 0.439 nan 8.230 nan 0.000 0.520 169 F N 1.145 121.097 119.950 0.005 0.000 2.371 169 F HA 0.331 4.857 4.527 -0.000 0.000 0.329 169 F C 0.615 176.398 175.800 -0.028 0.000 1.107 169 F CA -0.369 57.595 58.000 -0.061 0.000 1.137 169 F CB 1.091 40.028 39.000 -0.104 0.000 1.214 169 F HN -0.212 nan 8.300 nan 0.000 0.536 170 T N 3.986 118.651 114.554 0.184 0.000 2.753 170 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 170 T C -0.029 174.708 174.700 0.063 0.000 0.981 170 T CA -0.450 61.707 62.100 0.094 0.000 0.956 170 T CB 0.044 68.952 68.868 0.066 0.000 0.936 170 T HN 0.138 nan 8.240 nan 0.000 0.463 171 I N 7.728 128.334 120.570 0.059 0.000 2.769 171 I HA 0.085 4.254 4.170 -0.000 0.000 0.285 171 I C -1.258 174.867 176.117 0.014 0.000 1.173 171 I CA -1.612 59.706 61.300 0.031 0.000 1.389 171 I CB -0.403 37.618 38.000 0.035 0.000 1.404 171 I HN 0.408 nan 8.210 nan 0.000 0.544 172 P HA 0.160 nan 4.420 nan 0.000 0.274 172 P C -0.696 176.604 177.300 0.000 0.000 1.246 172 P CA -0.561 62.533 63.100 -0.009 0.000 0.795 172 P CB 1.098 32.775 31.700 -0.038 0.000 1.006 173 E N -0.025 120.178 120.200 0.005 0.000 2.256 173 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 173 E C -1.236 175.371 176.600 0.012 0.000 0.877 173 E CA -1.097 55.309 56.400 0.010 0.000 0.757 173 E CB 1.589 31.297 29.700 0.013 0.000 1.183 173 E HN 0.455 nan 8.360 nan 0.000 0.418 174 A N 5.286 128.116 122.820 0.017 0.000 2.343 174 A HA 0.298 4.618 4.320 -0.000 0.000 0.305 174 A C -0.086 177.513 177.584 0.024 0.000 1.308 174 A CA -0.359 51.693 52.037 0.025 0.000 0.949 174 A CB 0.132 19.150 19.000 0.031 0.000 1.148 174 A HN 0.613 nan 8.150 nan 0.000 0.545 175 R N 3.050 123.564 120.500 0.023 0.000 2.312 175 R HA 0.553 4.893 4.340 -0.000 0.000 0.311 175 R C -0.867 175.454 176.300 0.034 0.000 1.004 175 R CA -0.545 55.568 56.100 0.021 0.000 0.902 175 R CB 0.684 30.988 30.300 0.006 0.000 1.073 175 R HN 0.655 nan 8.270 nan 0.000 0.457 176 I N 5.371 125.959 120.570 0.029 0.000 2.834 176 I HA 0.306 4.476 4.170 -0.000 0.000 0.305 176 I C -1.658 174.472 176.117 0.022 0.000 1.008 176 I CA -2.149 59.169 61.300 0.030 0.000 1.273 176 I CB 1.226 39.241 38.000 0.025 0.000 1.432 176 I HN 0.627 nan 8.210 nan 0.000 0.557 177 P HA 0.130 nan 4.420 nan 0.000 0.277 177 P C -1.587 175.707 177.300 -0.011 0.000 1.240 177 P CA -0.698 62.393 63.100 -0.015 0.000 0.798 177 P CB 0.244 31.922 31.700 -0.037 0.000 0.979 178 K N 1.047 121.435 120.400 -0.020 0.000 2.255 178 K HA 0.145 4.465 4.320 -0.000 0.000 0.269 178 K C -0.104 176.493 176.600 -0.006 0.000 1.158 178 K CA -0.349 55.933 56.287 -0.009 0.000 1.155 178 K CB -0.923 31.569 32.500 -0.013 0.000 0.889 178 K HN 0.096 nan 8.250 nan 0.000 0.440 179 V N 2.850 122.766 119.914 0.004 0.000 2.555 179 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 179 V C 1.400 177.502 176.094 0.013 0.000 1.044 179 V CA 0.839 63.145 62.300 0.010 0.000 1.026 179 V CB 0.852 32.684 31.823 0.015 0.000 0.981 179 V HN 1.099 nan 8.190 nan 0.000 0.480 180 G N 3.555 112.368 108.800 0.021 0.000 2.559 180 G HA2 0.168 4.128 3.960 -0.000 0.000 0.202 180 G HA3 0.168 4.128 3.960 -0.000 0.000 0.202 180 G C 0.102 175.027 174.900 0.043 0.000 0.992 180 G CA 0.041 45.158 45.100 0.028 0.000 0.764 180 G HN 1.399 nan 8.290 nan 0.000 0.525 181 A N 0.602 123.443 122.820 0.035 0.000 3.317 181 A HA 0.724 5.044 4.320 -0.000 0.000 0.307 181 A C 0.074 177.678 177.584 0.032 0.000 1.003 181 A CA -0.400 51.661 52.037 0.039 0.000 0.882 181 A CB 0.417 19.429 19.000 0.021 0.000 1.136 181 A HN 0.092 nan 8.150 nan 0.000 0.488 182 R N 2.159 122.684 120.500 0.043 0.000 2.278 182 R HA 0.307 4.647 4.340 -0.000 0.000 0.322 182 R C -0.593 175.733 176.300 0.043 0.000 1.058 182 R CA -0.652 55.469 56.100 0.036 0.000 0.991 182 R CB 0.338 30.659 30.300 0.036 0.000 1.140 182 R HN 0.483 nan 8.270 nan 0.000 0.518 183 I N 5.414 126.008 120.570 0.041 0.000 2.505 183 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 183 I C 1.119 177.259 176.117 0.038 0.000 1.104 183 I CA 0.174 61.500 61.300 0.044 0.000 1.387 183 I CB 0.066 38.095 38.000 0.048 0.000 1.404 183 I HN 0.287 nan 8.210 nan 0.000 0.528 184 M N 3.686 123.304 119.600 0.030 0.000 2.114 184 M HA 0.157 4.637 4.480 -0.000 0.000 0.280 184 M C 0.834 177.150 176.300 0.028 0.000 1.209 184 M CA -0.298 55.016 55.300 0.024 0.000 1.044 184 M CB 0.210 32.815 32.600 0.009 0.000 1.404 184 M HN 0.571 nan 8.290 nan 0.000 0.499 185 S N -0.038 115.679 115.700 0.027 0.000 2.572 185 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 185 S C 1.141 175.747 174.600 0.010 0.000 1.341 185 S CA -0.467 57.753 58.200 0.034 0.000 1.043 185 S CB 0.262 63.481 63.200 0.033 0.000 0.887 185 S HN 0.572 nan 8.310 nan 0.000 0.516 186 L N 4.053 125.278 121.223 0.003 0.000 2.478 186 L HA 0.016 4.356 4.340 -0.000 0.000 0.223 186 L C 1.778 178.630 176.870 -0.030 0.000 1.140 186 L CA 0.571 55.398 54.840 -0.022 0.000 0.842 186 L CB -0.311 41.725 42.059 -0.038 0.000 0.953 186 L HN 0.783 nan 8.230 nan 0.000 0.452 187 V N -5.957 113.943 119.914 -0.023 0.000 3.635 187 V HA 0.254 4.374 4.120 -0.000 0.000 0.266 187 V C 0.177 176.261 176.094 -0.016 0.000 1.316 187 V CA -0.012 62.273 62.300 -0.024 0.000 1.060 187 V CB 0.528 32.335 31.823 -0.027 0.000 0.820 187 V HN 0.128 nan 8.190 nan 0.000 0.447 188 D N 0.585 120.980 120.400 -0.009 0.000 2.358 188 D HA 0.419 5.059 4.640 -0.000 0.000 0.253 188 D C -2.326 173.969 176.300 -0.007 0.000 1.288 188 D CA -1.755 52.241 54.000 -0.006 0.000 0.950 188 D CB 2.196 42.997 40.800 0.002 0.000 1.197 188 D HN 0.036 nan 8.370 nan 0.000 0.550 189 P HA -0.121 nan 4.420 nan 0.000 0.219 189 P C 1.329 178.619 177.300 -0.017 0.000 1.146 189 P CA 1.402 64.487 63.100 -0.025 0.000 0.808 189 P CB 0.297 31.971 31.700 -0.043 0.000 0.779 190 T N -4.448 110.099 114.554 -0.011 0.000 2.937 190 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 190 T C 0.959 175.661 174.700 0.003 0.000 1.051 190 T CA 0.388 62.485 62.100 -0.005 0.000 1.141 190 T CB -0.338 68.528 68.868 -0.004 0.000 0.879 190 T HN 0.001 nan 8.240 nan 0.000 0.459 191 K N 1.744 122.148 120.400 0.006 0.000 2.126 191 K HA 0.283 4.603 4.320 -0.000 0.000 0.257 191 K C 0.019 176.630 176.600 0.019 0.000 1.007 191 K CA -0.720 55.575 56.287 0.014 0.000 0.928 191 K CB 0.843 33.353 32.500 0.017 0.000 1.013 191 K HN 0.245 nan 8.250 nan 0.000 0.473 192 K N 3.201 123.615 120.400 0.023 0.000 2.154 192 K HA 0.092 4.412 4.320 -0.000 0.000 0.264 192 K C -0.213 176.410 176.600 0.038 0.000 1.008 192 K CA -0.433 55.871 56.287 0.028 0.000 0.937 192 K CB 0.901 33.415 32.500 0.025 0.000 1.002 192 K HN 0.616 nan 8.250 nan 0.000 0.469 193 M N 3.584 123.210 119.600 0.044 0.000 2.266 193 M HA 0.033 4.513 4.480 -0.000 0.000 0.340 193 M C -0.834 175.491 176.300 0.042 0.000 1.486 193 M CA 0.337 55.676 55.300 0.066 0.000 1.209 193 M CB 0.406 33.050 32.600 0.073 0.000 1.714 193 M HN 0.574 nan 8.290 nan 0.000 0.459 194 S N 3.330 119.053 115.700 0.039 0.000 2.501 194 S HA 0.396 4.866 4.470 -0.000 0.000 0.301 194 S C 0.666 175.169 174.600 -0.161 0.000 1.096 194 S CA -0.871 57.312 58.200 -0.028 0.000 1.063 194 S CB 1.318 64.514 63.200 -0.006 0.000 1.042 194 S HN 0.812 nan 8.310 nan 0.000 0.494 195 K N 1.928 122.186 120.400 -0.237 0.000 2.209 195 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 195 K C 1.399 177.761 176.600 -0.396 0.000 1.048 195 K CA 1.316 57.337 56.287 -0.444 0.000 0.940 195 K CB -0.283 32.067 32.500 -0.249 0.000 0.729 195 K HN 0.528 nan 8.250 nan 0.000 0.451 196 S N 0.272 115.869 115.700 -0.171 0.000 2.552 196 S HA 0.089 4.559 4.470 -0.000 0.000 0.246 196 S C -0.211 174.399 174.600 0.017 0.000 1.019 196 S CA -0.879 57.282 58.200 -0.064 0.000 1.045 196 S CB -0.269 62.910 63.200 -0.035 0.000 0.784 196 S HN 0.133 nan 8.310 nan 0.000 0.453 197 D N 2.303 122.752 120.400 0.083 0.000 2.350 197 D HA 0.230 4.869 4.640 -0.000 0.000 0.249 197 D C -1.734 174.672 176.300 0.177 0.000 1.119 197 D CA -1.672 52.422 54.000 0.157 0.000 0.886 197 D CB 1.686 42.635 40.800 0.249 0.000 1.195 197 D HN 0.041 nan 8.370 nan 0.000 0.437 198 P HA -0.021 nan 4.420 nan 0.000 0.228 198 P C -0.333 177.003 177.300 0.060 0.000 1.151 198 P CA 0.710 63.853 63.100 0.071 0.000 0.770 198 P CB 0.167 31.892 31.700 0.041 0.000 0.786 199 N N -0.461 118.276 118.700 0.062 0.000 2.524 199 N HA 0.149 4.888 4.740 -0.000 0.000 0.261 199 N C -1.854 173.578 175.510 -0.130 0.000 0.998 199 N CA -2.143 50.898 53.050 -0.016 0.000 0.915 199 N CB 1.434 39.906 38.487 -0.025 0.000 1.187 199 N HN -0.136 nan 8.380 nan 0.000 0.507 200 P HA -0.140 nan 4.420 nan 0.000 0.228 200 P C 0.319 177.213 177.300 -0.678 0.000 1.151 200 P CA 0.920 63.644 63.100 -0.628 0.000 0.770 200 P CB 0.313 31.854 31.700 -0.265 0.000 0.786 201 K N -0.349 119.840 120.400 -0.352 0.000 2.459 201 K HA 0.161 4.480 4.320 -0.000 0.000 0.193 201 K C 1.817 178.284 176.600 -0.221 0.000 1.030 201 K CA 0.581 56.721 56.287 -0.244 0.000 1.026 201 K CB -0.132 32.286 32.500 -0.137 0.000 0.809 201 K HN 0.107 nan 8.250 nan 0.000 0.504 202 A N 0.743 123.412 122.820 -0.250 0.000 2.178 202 A HA 0.038 4.358 4.320 -0.000 0.000 0.211 202 A C 0.430 178.008 177.584 -0.009 0.000 1.157 202 A CA 0.294 52.279 52.037 -0.087 0.000 0.780 202 A CB -0.161 18.849 19.000 0.017 0.000 0.828 202 A HN 0.325 nan 8.150 nan 0.000 0.476 203 Y N -3.471 116.819 120.300 -0.017 0.000 2.615 203 Y HA 0.784 5.334 4.550 -0.000 0.000 0.341 203 Y C -1.050 174.834 175.900 -0.027 0.000 1.089 203 Y CA -2.373 55.716 58.100 -0.018 0.000 1.049 203 Y CB 0.792 39.245 38.460 -0.011 0.000 1.296 203 Y HN -0.114 nan 8.280 nan 0.000 0.470 204 I N 2.148 122.843 120.570 0.209 0.000 2.436 204 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 204 I C -0.649 175.548 176.117 0.135 0.000 1.010 204 I CA -0.704 60.657 61.300 0.103 0.000 1.098 204 I CB 2.347 40.354 38.000 0.011 0.000 1.266 204 I HN 0.742 nan 8.210 nan 0.000 0.434 205 T N 5.993 120.615 114.554 0.114 0.000 2.922 205 T HA 0.328 4.678 4.350 -0.000 0.000 0.285 205 T C 1.469 176.142 174.700 -0.044 0.000 1.005 205 T CA -0.560 61.568 62.100 0.046 0.000 1.061 205 T CB 1.467 70.367 68.868 0.053 0.000 1.007 205 T HN 0.424 nan 8.240 nan 0.000 0.502 206 L N 1.686 122.856 121.223 -0.089 0.000 2.353 206 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 206 L C 1.676 178.444 176.870 -0.170 0.000 1.133 206 L CA 1.138 55.887 54.840 -0.152 0.000 0.798 206 L CB -0.406 41.553 42.059 -0.166 0.000 0.922 206 L HN 0.586 nan 8.230 nan 0.000 0.445 207 L N -1.597 119.528 121.223 -0.163 0.000 2.640 207 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 207 L C -0.008 176.816 176.870 -0.077 0.000 1.123 207 L CA -0.387 54.347 54.840 -0.175 0.000 0.900 207 L CB -0.085 41.816 42.059 -0.263 0.000 1.146 207 L HN 0.047 nan 8.230 nan 0.000 0.484 208 D N 2.281 122.650 120.400 -0.052 0.000 2.493 208 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 208 D C -0.019 176.263 176.300 -0.030 0.000 1.142 208 D CA 0.330 54.312 54.000 -0.029 0.000 0.872 208 D CB 0.761 41.545 40.800 -0.026 0.000 1.173 208 D HN 0.227 nan 8.370 nan 0.000 0.467 209 D N 0.186 120.576 120.400 -0.017 0.000 2.358 209 D HA 0.304 4.944 4.640 -0.000 0.000 0.244 209 D C 1.033 177.317 176.300 -0.025 0.000 1.163 209 D CA -0.652 53.340 54.000 -0.013 0.000 0.945 209 D CB 0.629 41.428 40.800 -0.002 0.000 1.152 209 D HN 0.195 nan 8.370 nan 0.000 0.451 210 A N 1.152 123.957 122.820 -0.025 0.000 1.927 210 A HA -0.341 3.979 4.320 -0.000 0.000 0.220 210 A C 1.996 179.560 177.584 -0.033 0.000 1.185 210 A CA 2.370 54.388 52.037 -0.033 0.000 0.639 210 A CB -0.977 18.006 19.000 -0.028 0.000 0.820 210 A HN 0.732 nan 8.150 nan 0.000 0.451 211 K N -1.287 119.097 120.400 -0.026 0.000 2.057 211 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 211 K C 2.024 178.605 176.600 -0.032 0.000 1.049 211 K CA 1.904 58.176 56.287 -0.026 0.000 0.931 211 K CB -0.275 32.214 32.500 -0.019 0.000 0.714 211 K HN 0.521 nan 8.250 nan 0.000 0.440 212 T N 1.268 115.802 114.554 -0.033 0.000 2.770 212 T HA -0.039 4.310 4.350 -0.000 0.000 0.263 212 T C 1.818 176.486 174.700 -0.053 0.000 1.039 212 T CA 1.293 63.368 62.100 -0.042 0.000 1.142 212 T CB -0.142 68.703 68.868 -0.039 0.000 0.868 212 T HN 0.169 nan 8.240 nan 0.000 0.435 213 I N 1.053 121.592 120.570 -0.053 0.000 2.264 213 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 213 I C 2.692 178.769 176.117 -0.067 0.000 1.111 213 I CA 1.444 62.706 61.300 -0.063 0.000 1.382 213 I CB -0.319 37.640 38.000 -0.068 0.000 1.060 213 I HN 0.328 nan 8.210 nan 0.000 0.418 214 E N 0.815 120.980 120.200 -0.058 0.000 2.107 214 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 214 E C 2.235 178.806 176.600 -0.049 0.000 0.982 214 E CA 0.733 57.101 56.400 -0.054 0.000 0.809 214 E CB 0.178 29.852 29.700 -0.043 0.000 0.756 214 E HN 0.128 nan 8.360 nan 0.000 0.459 215 K N 1.057 121.429 120.400 -0.047 0.000 2.062 215 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 215 K C 1.847 178.414 176.600 -0.055 0.000 1.051 215 K CA 1.205 57.465 56.287 -0.044 0.000 0.941 215 K CB 0.045 32.520 32.500 -0.043 0.000 0.719 215 K HN 0.036 nan 8.250 nan 0.000 0.440 216 K N 0.392 120.751 120.400 -0.067 0.000 2.057 216 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 216 K C 2.062 178.618 176.600 -0.072 0.000 1.050 216 K CA 0.897 57.136 56.287 -0.080 0.000 0.935 216 K CB -0.044 32.397 32.500 -0.098 0.000 0.715 216 K HN 0.064 nan 8.250 nan 0.000 0.439 217 I N 1.588 122.114 120.570 -0.073 0.000 2.394 217 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 217 I C 2.154 178.232 176.117 -0.065 0.000 1.136 217 I CA 1.326 62.579 61.300 -0.079 0.000 1.425 217 I CB -0.582 37.356 38.000 -0.103 0.000 1.079 217 I HN 0.178 nan 8.210 nan 0.000 0.425 218 K N 0.544 120.914 120.400 -0.051 0.000 2.365 218 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 218 K C 1.753 178.340 176.600 -0.023 0.000 1.045 218 K CA 0.763 57.032 56.287 -0.029 0.000 0.962 218 K CB 0.292 32.779 32.500 -0.021 0.000 0.759 218 K HN 0.138 nan 8.250 nan 0.000 0.469 219 S N 0.469 116.148 115.700 -0.035 0.000 2.517 219 S HA 0.191 4.661 4.470 -0.000 0.000 0.214 219 S C 0.270 174.848 174.600 -0.037 0.000 0.991 219 S CA -0.042 58.138 58.200 -0.032 0.000 0.906 219 S CB 0.591 63.766 63.200 -0.041 0.000 0.789 219 S HN 0.387 nan 8.310 nan 0.000 0.513 220 A N 2.859 125.652 122.820 -0.045 0.000 2.591 220 A HA 0.260 4.580 4.320 -0.000 0.000 0.244 220 A C 0.722 178.275 177.584 -0.051 0.000 1.031 220 A CA -0.162 51.845 52.037 -0.050 0.000 0.767 220 A CB -0.394 18.573 19.000 -0.055 0.000 0.942 220 A HN 0.486 nan 8.150 nan 0.000 0.514 221 V N 2.418 122.302 119.914 -0.050 0.000 2.740 221 V HA 0.586 4.705 4.120 -0.000 0.000 0.303 221 V C 0.652 176.693 176.094 -0.089 0.000 1.054 221 V CA 0.346 62.615 62.300 -0.052 0.000 1.106 221 V CB 0.256 32.055 31.823 -0.040 0.000 0.957 221 V HN 1.301 nan 8.190 nan 0.000 0.486 222 T N 1.439 115.934 114.554 -0.098 0.000 2.512 222 T HA 0.702 5.052 4.350 -0.000 0.000 0.211 222 T C -0.448 174.209 174.700 -0.072 0.000 0.767 222 T CA 0.198 62.187 62.100 -0.185 0.000 1.287 222 T CB 1.175 69.803 68.868 -0.401 0.000 1.656 222 T HN 0.911 nan 8.240 nan 0.000 0.479 223 D N -0.771 119.639 120.400 0.016 0.000 3.158 223 D HA 0.547 5.187 4.640 -0.000 0.000 0.314 223 D C 0.139 176.533 176.300 0.157 0.000 1.308 223 D CA -0.649 53.397 54.000 0.077 0.000 1.001 223 D CB 0.414 41.245 40.800 0.052 0.000 1.389 223 D HN 0.327 nan 8.370 nan 0.000 0.595 224 S N -1.545 114.217 115.700 0.104 0.000 2.523 224 S HA 0.058 4.528 4.470 -0.000 0.000 0.217 224 S C 1.250 175.878 174.600 0.046 0.000 0.996 224 S CA -0.100 58.145 58.200 0.076 0.000 0.921 224 S CB -0.010 63.213 63.200 0.039 0.000 0.829 224 S HN 0.557 nan 8.310 nan 0.000 0.495 225 E N 1.977 122.216 120.200 0.064 0.000 2.072 225 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 225 E C 1.242 177.802 176.600 -0.066 0.000 0.985 225 E CA 0.935 57.345 56.400 0.016 0.000 0.801 225 E CB -0.280 29.442 29.700 0.037 0.000 0.750 225 E HN 0.467 nan 8.360 nan 0.000 0.452 226 G N 1.135 109.852 108.800 -0.138 0.000 2.198 226 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 226 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 226 G C 0.082 174.647 174.900 -0.558 0.000 1.042 226 G CA 0.663 45.358 45.100 -0.675 0.000 0.791 226 G HN 0.559 nan 8.290 nan 0.000 0.502 227 T N -1.975 112.451 114.554 -0.214 0.000 2.928 227 T HA 0.611 4.961 4.350 -0.000 0.000 0.296 227 T C 0.167 174.908 174.700 0.069 0.000 1.000 227 T CA -1.100 60.955 62.100 -0.074 0.000 0.989 227 T CB 1.628 70.472 68.868 -0.041 0.000 1.005 227 T HN 0.454 nan 8.240 nan 0.000 0.442 228 I N 3.482 124.053 120.570 0.003 0.000 2.472 228 I HA 0.227 4.397 4.170 -0.000 0.000 0.305 228 I C 0.792 176.848 176.117 -0.103 0.000 1.196 228 I CA 0.430 61.640 61.300 -0.150 0.000 1.613 228 I CB -1.313 36.459 38.000 -0.380 0.000 1.501 228 I HN 0.688 nan 8.210 nan 0.000 0.754 229 R N 4.531 125.000 120.500 -0.051 0.000 2.513 229 R HA 0.275 4.615 4.340 -0.000 0.000 0.301 229 R C -1.128 175.184 176.300 0.020 0.000 0.968 229 R CA -0.759 55.342 56.100 0.001 0.000 0.872 229 R CB 1.746 32.055 30.300 0.016 0.000 1.177 229 R HN 0.241 nan 8.270 nan 0.000 0.444 230 Y N 2.909 123.181 120.300 -0.046 0.000 2.425 230 Y HA 0.191 4.740 4.550 -0.000 0.000 0.331 230 Y C -0.651 175.239 175.900 -0.018 0.000 1.157 230 Y CA 0.860 58.941 58.100 -0.031 0.000 1.372 230 Y CB 0.831 39.279 38.460 -0.020 0.000 1.253 230 Y HN 0.707 nan 8.280 nan 0.000 0.536 231 D N 4.889 125.198 120.400 -0.152 0.000 2.229 231 D HA 0.097 4.737 4.640 -0.000 0.000 0.209 231 D C 0.123 176.330 176.300 -0.155 0.000 1.295 231 D CA -0.422 53.571 54.000 -0.012 0.000 0.913 231 D CB 0.542 41.342 40.800 0.000 0.000 1.581 231 D HN 0.405 nan 8.370 nan 0.000 0.502 232 K N 1.635 121.985 120.400 -0.084 0.000 2.044 232 K HA -0.224 4.096 4.320 -0.000 0.000 0.224 232 K C 1.528 178.085 176.600 -0.072 0.000 1.056 232 K CA 2.150 58.389 56.287 -0.080 0.000 0.962 232 K CB -0.124 32.402 32.500 0.044 0.000 0.730 232 K HN 0.739 nan 8.250 nan 0.000 0.453 233 E N -0.628 119.554 120.200 -0.029 0.000 2.318 233 E HA 0.049 4.398 4.350 -0.000 0.000 0.193 233 E C 1.699 178.281 176.600 -0.029 0.000 0.998 233 E CA 0.852 57.239 56.400 -0.022 0.000 0.859 233 E CB 0.100 29.798 29.700 -0.003 0.000 0.812 233 E HN 0.252 nan 8.360 nan 0.000 0.492 234 A N 1.389 124.189 122.820 -0.033 0.000 2.085 234 A HA 0.123 4.443 4.320 -0.000 0.000 0.208 234 A C 1.287 178.851 177.584 -0.032 0.000 1.191 234 A CA 0.093 52.116 52.037 -0.024 0.000 0.799 234 A CB 0.253 19.246 19.000 -0.011 0.000 0.877 234 A HN 0.003 nan 8.150 nan 0.000 0.473 235 K N -0.085 120.279 120.400 -0.059 0.000 3.163 235 K HA 0.236 4.556 4.320 -0.000 0.000 0.186 235 K C -2.408 174.107 176.600 -0.141 0.000 1.111 235 K CA -1.515 54.720 56.287 -0.086 0.000 0.918 235 K CB 1.185 33.634 32.500 -0.085 0.000 1.059 235 K HN 0.120 nan 8.250 nan 0.000 0.558 236 P HA -0.206 nan 4.420 nan 0.000 0.214 236 P C 1.519 178.738 177.300 -0.134 0.000 1.163 236 P CA 1.352 64.379 63.100 -0.121 0.000 0.883 236 P CB 0.249 31.905 31.700 -0.072 0.000 0.788 237 G N 0.386 109.117 108.800 -0.114 0.000 2.511 237 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 237 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 237 G C 1.511 176.326 174.900 -0.140 0.000 1.218 237 G CA 0.680 45.711 45.100 -0.115 0.000 0.788 237 G HN 0.116 nan 8.290 nan 0.000 0.560 238 I N 1.572 122.023 120.570 -0.199 0.000 2.264 238 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 238 I C 2.960 178.974 176.117 -0.172 0.000 1.111 238 I CA 1.445 62.615 61.300 -0.218 0.000 1.382 238 I CB -0.994 36.819 38.000 -0.311 0.000 1.060 238 I HN 0.127 nan 8.210 nan 0.000 0.418 239 S N 0.872 116.402 115.700 -0.284 0.000 2.382 239 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 239 S C 1.765 176.223 174.600 -0.237 0.000 1.027 239 S CA 1.628 59.525 58.200 -0.504 0.000 0.991 239 S CB -0.442 62.214 63.200 -0.906 0.000 0.823 239 S HN 0.489 nan 8.310 nan 0.000 0.469 240 N N 1.303 119.921 118.700 -0.136 0.000 2.142 240 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 240 N C 1.524 177.058 175.510 0.041 0.000 1.023 240 N CA 0.904 53.937 53.050 -0.028 0.000 0.852 240 N CB -0.456 38.011 38.487 -0.033 0.000 0.998 240 N HN 0.132 nan 8.380 nan 0.000 0.424 241 L N 0.643 121.897 121.223 0.050 0.000 2.046 241 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 241 L C 2.206 179.228 176.870 0.253 0.000 1.077 241 L CA 1.167 56.083 54.840 0.126 0.000 0.747 241 L CB -0.886 41.283 42.059 0.184 0.000 0.896 241 L HN 0.297 nan 8.230 nan 0.000 0.432 242 L N -1.095 120.306 121.223 0.296 0.000 2.083 242 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 242 L C 2.200 179.245 176.870 0.292 0.000 1.083 242 L CA 1.207 56.258 54.840 0.351 0.000 0.752 242 L CB -0.373 41.835 42.059 0.248 0.000 0.899 242 L HN 0.367 nan 8.230 nan 0.000 0.433 243 N N 0.014 118.865 118.700 0.251 0.000 2.106 243 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 243 N C 1.784 177.398 175.510 0.173 0.000 1.029 243 N CA 1.143 54.326 53.050 0.221 0.000 0.848 243 N CB -0.046 38.562 38.487 0.203 0.000 1.007 243 N HN 0.192 nan 8.380 nan 0.000 0.423 244 I N -0.601 120.057 120.570 0.147 0.000 2.226 244 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 244 I C 1.784 177.983 176.117 0.137 0.000 1.100 244 I CA 0.947 62.310 61.300 0.105 0.000 1.374 244 I CB -0.344 37.685 38.000 0.049 0.000 1.057 244 I HN 0.241 nan 8.210 nan 0.000 0.413 245 Y N 1.283 121.598 120.300 0.025 0.000 2.089 245 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 245 Y C 3.024 178.959 175.900 0.058 0.000 1.139 245 Y CA 1.549 59.657 58.100 0.012 0.000 1.123 245 Y CB -0.817 37.649 38.460 0.010 0.000 0.980 245 Y HN 0.109 nan 8.280 nan 0.000 0.493 246 S N -0.914 114.996 115.700 0.351 0.000 2.359 246 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 246 S C 2.145 176.846 174.600 0.167 0.000 1.039 246 S CA 2.870 61.197 58.200 0.212 0.000 1.042 246 S CB -1.028 62.251 63.200 0.132 0.000 0.915 246 S HN 0.749 nan 8.310 nan 0.000 0.439 247 T N 0.002 114.638 114.554 0.137 0.000 2.962 247 T HA 0.081 4.431 4.350 -0.000 0.000 0.270 247 T C 1.754 176.517 174.700 0.105 0.000 1.088 247 T CA 1.192 63.352 62.100 0.100 0.000 1.127 247 T CB -0.414 68.502 68.868 0.080 0.000 0.883 247 T HN 0.426 nan 8.240 nan 0.000 0.493 248 L N 1.236 122.529 121.223 0.117 0.000 2.416 248 L HA 0.189 4.529 4.340 -0.000 0.000 0.216 248 L C 2.828 179.751 176.870 0.088 0.000 1.098 248 L CA 0.903 55.798 54.840 0.091 0.000 0.840 248 L CB -0.155 41.926 42.059 0.036 0.000 0.981 248 L HN 0.453 nan 8.230 nan 0.000 0.462 249 S N -1.661 114.125 115.700 0.144 0.000 2.497 249 S HA 0.225 4.695 4.470 -0.000 0.000 0.218 249 S C 1.585 176.268 174.600 0.138 0.000 1.023 249 S CA 0.523 58.822 58.200 0.165 0.000 0.913 249 S CB 0.977 64.376 63.200 0.332 0.000 0.800 249 S HN 0.420 nan 8.310 nan 0.000 0.505 250 G N 1.058 109.932 108.800 0.123 0.000 2.258 250 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.233 250 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.233 250 G C -0.100 174.848 174.900 0.080 0.000 1.006 250 G CA 0.025 45.177 45.100 0.087 0.000 0.620 250 G HN 0.633 nan 8.290 nan 0.000 0.511 251 Q N 1.654 121.515 119.800 0.102 0.000 2.314 251 Q HA 0.522 4.862 4.340 -0.000 0.000 0.258 251 Q C 0.939 176.969 176.000 0.050 0.000 0.954 251 Q CA 0.277 56.122 55.803 0.070 0.000 0.890 251 Q CB 1.314 30.096 28.738 0.074 0.000 1.210 251 Q HN 0.708 nan 8.270 nan 0.000 0.410 252 S N 1.644 117.360 115.700 0.026 0.000 2.596 252 S HA 0.117 4.587 4.470 -0.000 0.000 0.260 252 S C 1.005 175.606 174.600 0.001 0.000 1.336 252 S CA -0.474 57.731 58.200 0.008 0.000 0.993 252 S CB 0.400 63.596 63.200 -0.007 0.000 0.923 252 S HN 0.645 nan 8.310 nan 0.000 0.567 253 I N 0.600 121.159 120.570 -0.019 0.000 2.676 253 I HA -0.081 4.089 4.170 -0.000 0.000 0.259 253 I C 2.298 178.409 176.117 -0.010 0.000 1.194 253 I CA 0.972 62.265 61.300 -0.012 0.000 1.473 253 I CB -0.454 37.498 38.000 -0.081 0.000 1.096 253 I HN 0.640 nan 8.210 nan 0.000 0.443 254 E N 0.887 121.074 120.200 -0.022 0.000 2.028 254 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 254 E C 2.027 178.629 176.600 0.004 0.000 0.984 254 E CA 0.993 57.386 56.400 -0.011 0.000 0.800 254 E CB -0.142 29.547 29.700 -0.018 0.000 0.758 254 E HN 0.341 nan 8.360 nan 0.000 0.448 255 E N 0.241 120.443 120.200 0.003 0.000 2.085 255 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 255 E C 1.961 178.575 176.600 0.023 0.000 0.994 255 E CA 0.938 57.343 56.400 0.009 0.000 0.801 255 E CB -0.081 29.625 29.700 0.010 0.000 0.743 255 E HN 0.193 nan 8.360 nan 0.000 0.453 256 L N 0.499 121.737 121.223 0.024 0.000 2.056 256 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 256 L C 2.452 179.417 176.870 0.157 0.000 1.078 256 L CA 1.214 56.097 54.840 0.072 0.000 0.749 256 L CB -0.348 41.674 42.059 -0.062 0.000 0.901 256 L HN 0.159 nan 8.230 nan 0.000 0.433 257 E N -0.140 120.100 120.200 0.066 0.000 2.058 257 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 257 E C 2.237 178.877 176.600 0.067 0.000 0.997 257 E CA 1.323 57.754 56.400 0.052 0.000 0.801 257 E CB -0.050 29.666 29.700 0.028 0.000 0.746 257 E HN 0.273 nan 8.360 nan 0.000 0.450 258 R N 1.311 121.836 120.500 0.041 0.000 2.070 258 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 258 R C 2.333 178.634 176.300 0.002 0.000 1.137 258 R CA 1.929 58.039 56.100 0.017 0.000 0.945 258 R CB -0.269 30.033 30.300 0.004 0.000 0.845 258 R HN 0.083 nan 8.270 nan 0.000 0.430 259 Q N -1.023 118.770 119.800 -0.012 0.000 2.376 259 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 259 Q C -0.066 175.743 176.000 -0.318 0.000 0.986 259 Q CA 1.426 57.144 55.803 -0.141 0.000 0.886 259 Q CB 0.108 28.759 28.738 -0.146 0.000 0.927 259 Q HN 0.548 nan 8.270 nan 0.000 0.457 260 Y N -0.358 119.943 120.300 0.002 0.000 2.699 260 Y HA 0.154 4.704 4.550 -0.000 0.000 0.282 260 Y C 0.926 176.817 175.900 -0.015 0.000 1.058 260 Y CA -0.484 57.625 58.100 0.015 0.000 1.194 260 Y CB 0.402 38.870 38.460 0.013 0.000 1.193 260 Y HN 0.129 nan 8.280 nan 0.000 0.562 261 E N 1.340 121.570 120.200 0.051 0.000 2.017 261 E HA -0.204 4.146 4.350 -0.000 0.000 0.220 261 E C 2.321 178.935 176.600 0.023 0.000 1.032 261 E CA 2.262 58.678 56.400 0.027 0.000 0.888 261 E CB -0.582 29.119 29.700 0.001 0.000 0.801 261 E HN 0.471 nan 8.360 nan 0.000 0.503 262 G N 0.253 109.061 108.800 0.013 0.000 2.985 262 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 262 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 262 G C 0.011 174.921 174.900 0.015 0.000 1.165 262 G CA -0.240 44.862 45.100 0.004 0.000 0.776 262 G HN 0.048 nan 8.290 nan 0.000 0.541 263 K N 1.055 121.490 120.400 0.059 0.000 2.414 263 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 263 K C 0.792 177.434 176.600 0.071 0.000 0.993 263 K CA 0.110 56.465 56.287 0.113 0.000 0.964 263 K CB 1.017 33.675 32.500 0.263 0.000 0.925 263 K HN 0.104 nan 8.250 nan 0.000 0.487 264 G N 0.532 109.366 108.800 0.057 0.000 2.568 264 G HA2 0.203 4.163 3.960 -0.000 0.000 0.293 264 G HA3 0.203 4.163 3.960 -0.000 0.000 0.293 264 G C 0.107 175.063 174.900 0.094 0.000 1.347 264 G CA -0.348 44.717 45.100 -0.059 0.000 1.039 264 G HN 0.498 nan 8.290 nan 0.000 0.523 265 Y N 0.476 120.824 120.300 0.081 0.000 2.395 265 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 265 Y C 2.841 178.834 175.900 0.155 0.000 1.123 265 Y CA 0.285 58.462 58.100 0.129 0.000 1.227 265 Y CB -1.017 37.496 38.460 0.088 0.000 1.012 265 Y HN 0.491 nan 8.280 nan 0.000 0.552 266 G N 0.716 109.663 108.800 0.244 0.000 2.553 266 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 266 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 266 G C 1.787 176.795 174.900 0.180 0.000 1.195 266 G CA 2.522 47.724 45.100 0.170 0.000 0.779 266 G HN 0.377 nan 8.290 nan 0.000 0.577 267 V N -2.259 117.785 119.914 0.216 0.000 2.667 267 V HA 0.070 4.190 4.120 -0.000 0.000 0.252 267 V C 2.373 178.666 176.094 0.332 0.000 1.065 267 V CA 1.677 64.126 62.300 0.248 0.000 1.083 267 V CB -0.764 31.219 31.823 0.267 0.000 0.692 267 V HN 0.191 nan 8.190 nan 0.000 0.468 268 F N 1.925 121.978 119.950 0.172 0.000 2.075 268 F HA -0.000 4.527 4.527 -0.000 0.000 0.297 268 F C 2.435 178.255 175.800 0.033 0.000 1.113 268 F CA 1.915 59.917 58.000 0.003 0.000 1.218 268 F CB -0.385 38.565 39.000 -0.083 0.000 0.984 268 F HN -0.010 nan 8.300 nan 0.000 0.472 269 K N 0.631 121.038 120.400 0.012 0.000 2.009 269 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 269 K C 2.319 178.854 176.600 -0.109 0.000 1.049 269 K CA 1.393 57.616 56.287 -0.106 0.000 0.929 269 K CB -1.268 31.238 32.500 0.010 0.000 0.714 269 K HN 0.364 nan 8.250 nan 0.000 0.440 270 A N 2.261 125.075 122.820 -0.010 0.000 1.917 270 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 270 A C 1.857 179.420 177.584 -0.035 0.000 1.182 270 A CA 2.216 54.250 52.037 -0.005 0.000 0.633 270 A CB -0.463 18.566 19.000 0.048 0.000 0.819 270 A HN 0.255 nan 8.150 nan 0.000 0.448 271 D N -0.753 119.643 120.400 -0.007 0.000 2.123 271 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 271 D C 1.869 178.015 176.300 -0.257 0.000 0.976 271 D CA 1.157 55.150 54.000 -0.012 0.000 0.831 271 D CB -0.444 40.512 40.800 0.261 0.000 0.974 271 D HN 0.342 nan 8.370 nan 0.000 0.469 272 L N 1.080 122.043 121.223 -0.433 0.000 2.079 272 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 272 L C 2.090 178.727 176.870 -0.389 0.000 1.081 272 L CA 1.639 56.098 54.840 -0.636 0.000 0.752 272 L CB -0.591 41.093 42.059 -0.625 0.000 0.896 272 L HN -0.042 nan 8.230 nan 0.000 0.433 273 A N -1.276 121.392 122.820 -0.254 0.000 1.933 273 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 273 A C 2.166 179.658 177.584 -0.154 0.000 1.175 273 A CA 1.621 53.556 52.037 -0.171 0.000 0.628 273 A CB -0.464 18.467 19.000 -0.116 0.000 0.814 273 A HN 0.588 nan 8.150 nan 0.000 0.444 274 Q N -0.692 119.017 119.800 -0.151 0.000 2.049 274 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 274 Q C 2.314 178.228 176.000 -0.142 0.000 0.971 274 Q CA 1.499 57.232 55.803 -0.116 0.000 0.833 274 Q CB -1.160 27.530 28.738 -0.079 0.000 0.896 274 Q HN 0.511 nan 8.270 nan 0.000 0.434 275 V N 0.626 120.407 119.914 -0.221 0.000 2.490 275 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 275 V C 2.114 178.100 176.094 -0.179 0.000 1.061 275 V CA 1.278 63.445 62.300 -0.221 0.000 1.064 275 V CB -0.206 31.387 31.823 -0.383 0.000 0.670 275 V HN 0.118 nan 8.190 nan 0.000 0.461 276 V N 0.085 119.884 119.914 -0.192 0.000 2.346 276 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 276 V C 2.309 178.327 176.094 -0.126 0.000 1.037 276 V CA 2.316 64.525 62.300 -0.153 0.000 1.029 276 V CB -0.435 31.299 31.823 -0.148 0.000 0.663 276 V HN 0.490 nan 8.190 nan 0.000 0.454 277 I N 0.025 120.529 120.570 -0.111 0.000 2.286 277 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 277 I C 2.548 178.621 176.117 -0.073 0.000 1.115 277 I CA 1.446 62.696 61.300 -0.085 0.000 1.392 277 I CB -0.279 37.679 38.000 -0.070 0.000 1.065 277 I HN 0.315 nan 8.210 nan 0.000 0.418 278 E N 0.498 120.654 120.200 -0.074 0.000 2.208 278 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 278 E C 2.041 178.609 176.600 -0.054 0.000 0.988 278 E CA 1.168 57.536 56.400 -0.054 0.000 0.828 278 E CB -0.094 29.578 29.700 -0.047 0.000 0.763 278 E HN 0.337 nan 8.360 nan 0.000 0.478 279 T N -0.069 114.437 114.554 -0.080 0.000 2.978 279 T HA 0.059 4.409 4.350 -0.000 0.000 0.262 279 T C 1.668 176.289 174.700 -0.133 0.000 1.063 279 T CA 0.550 62.595 62.100 -0.092 0.000 1.140 279 T CB 0.047 68.847 68.868 -0.114 0.000 0.886 279 T HN 0.114 nan 8.240 nan 0.000 0.470 280 L N 0.378 121.517 121.223 -0.140 0.000 2.307 280 L HA 0.192 4.531 4.340 -0.000 0.000 0.211 280 L C 2.785 179.613 176.870 -0.071 0.000 1.099 280 L CA 0.466 55.219 54.840 -0.146 0.000 0.816 280 L CB -0.494 41.474 42.059 -0.151 0.000 0.952 280 L HN 0.118 nan 8.230 nan 0.000 0.455 281 R N 1.097 121.571 120.500 -0.044 0.000 2.112 281 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 281 R C -0.342 175.971 176.300 0.020 0.000 1.137 281 R CA 2.297 58.393 56.100 -0.007 0.000 0.944 281 R CB -1.223 29.071 30.300 -0.010 0.000 0.857 281 R HN 0.251 nan 8.270 nan 0.000 0.435 282 P HA -0.154 nan 4.420 nan 0.000 0.215 282 P C 1.592 178.935 177.300 0.071 0.000 1.157 282 P CA 1.454 64.579 63.100 0.042 0.000 0.863 282 P CB -0.192 31.528 31.700 0.033 0.000 0.787 283 I N 0.009 120.602 120.570 0.038 0.000 2.163 283 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 283 I C 2.895 179.078 176.117 0.109 0.000 1.085 283 I CA 1.714 63.046 61.300 0.054 0.000 1.347 283 I CB -0.837 37.133 38.000 -0.049 0.000 1.044 283 I HN -0.015 nan 8.210 nan 0.000 0.408 284 Q N 0.323 120.168 119.800 0.075 0.000 2.084 284 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 284 Q C 2.116 178.306 176.000 0.317 0.000 0.978 284 Q CA 1.560 57.450 55.803 0.145 0.000 0.844 284 Q CB -0.150 28.650 28.738 0.103 0.000 0.898 284 Q HN 0.548 nan 8.270 nan 0.000 0.426 285 E N 0.697 121.036 120.200 0.231 0.000 2.012 285 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 285 E C 2.067 178.832 176.600 0.276 0.000 1.007 285 E CA 0.918 57.459 56.400 0.235 0.000 0.816 285 E CB -0.060 29.716 29.700 0.126 0.000 0.762 285 E HN 0.213 nan 8.360 nan 0.000 0.451 286 R N -0.240 120.407 120.500 0.246 0.000 2.133 286 R HA -0.242 4.098 4.340 -0.000 0.000 0.247 286 R C 2.361 178.878 176.300 0.361 0.000 1.151 286 R CA 1.780 58.069 56.100 0.314 0.000 0.971 286 R CB -0.524 29.962 30.300 0.310 0.000 0.866 286 R HN 0.353 nan 8.270 nan 0.000 0.447 287 Y N 0.641 121.052 120.300 0.185 0.000 2.097 287 Y HA -0.306 4.243 4.550 -0.000 0.000 0.282 287 Y C 2.069 177.994 175.900 0.042 0.000 1.152 287 Y CA 2.080 60.234 58.100 0.090 0.000 1.136 287 Y CB -0.386 38.039 38.460 -0.057 0.000 0.975 287 Y HN 0.138 nan 8.280 nan 0.000 0.498 288 H N -1.846 117.284 119.070 0.100 0.000 2.387 288 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 288 H C 2.055 177.363 175.328 -0.033 0.000 1.090 288 H CA 1.751 57.776 56.048 -0.038 0.000 1.332 288 H CB -0.393 29.431 29.762 0.103 0.000 1.386 288 H HN 0.577 nan 8.280 nan 0.000 0.516 289 H N -0.710 118.391 119.070 0.052 0.000 2.319 289 H HA -0.209 4.347 4.556 -0.000 0.000 0.297 289 H C 1.791 177.028 175.328 -0.152 0.000 1.097 289 H CA 1.974 57.971 56.048 -0.085 0.000 1.285 289 H CB -0.774 28.892 29.762 -0.159 0.000 1.368 289 H HN 0.451 nan 8.280 nan 0.000 0.495 290 W N -0.069 120.924 121.300 -0.512 0.000 2.379 290 W HA -0.122 4.538 4.660 -0.000 0.000 0.307 290 W C 2.599 178.905 176.519 -0.355 0.000 1.200 290 W CA 0.646 57.674 57.345 -0.529 0.000 1.297 290 W CB -0.151 29.067 29.460 -0.403 0.000 1.140 290 W HN 0.171 nan 8.180 nan 0.000 0.507 291 M N 0.615 120.107 119.600 -0.179 0.000 2.089 291 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 291 M C 1.672 177.919 176.300 -0.089 0.000 1.071 291 M CA 1.971 57.133 55.300 -0.230 0.000 1.096 291 M CB -1.706 30.624 32.600 -0.450 0.000 1.330 291 M HN 0.258 nan 8.290 nan 0.000 0.403 292 E N -0.844 119.325 120.200 -0.052 0.000 2.403 292 E HA 0.118 4.468 4.350 -0.000 0.000 0.187 292 E C 0.029 176.622 176.600 -0.011 0.000 1.073 292 E CA -0.150 56.243 56.400 -0.010 0.000 0.888 292 E CB 0.066 29.778 29.700 0.019 0.000 1.035 292 E HN 0.096 nan 8.360 nan 0.000 0.471 293 S N 0.979 116.665 115.700 -0.024 0.000 2.472 293 S HA 0.087 4.557 4.470 -0.000 0.000 0.303 293 S C 0.643 175.262 174.600 0.031 0.000 1.099 293 S CA -0.746 57.441 58.200 -0.022 0.000 1.077 293 S CB 1.364 64.484 63.200 -0.134 0.000 1.031 293 S HN 0.408 nan 8.310 nan 0.000 0.487 294 E N 2.700 122.917 120.200 0.028 0.000 2.482 294 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 294 E C 0.716 177.364 176.600 0.079 0.000 1.047 294 E CA 0.229 56.655 56.400 0.043 0.000 0.869 294 E CB 0.031 29.748 29.700 0.027 0.000 0.836 294 E HN 0.559 nan 8.360 nan 0.000 0.520 295 E N 0.713 120.978 120.200 0.107 0.000 2.409 295 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 295 E C 1.727 178.533 176.600 0.342 0.000 1.024 295 E CA 0.230 56.748 56.400 0.196 0.000 0.861 295 E CB 0.055 29.841 29.700 0.145 0.000 0.788 295 E HN 0.321 nan 8.360 nan 0.000 0.521 296 L N 1.386 122.787 121.223 0.296 0.000 1.988 296 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 296 L C 1.261 178.148 176.870 0.029 0.000 1.071 296 L CA 2.066 56.989 54.840 0.137 0.000 0.744 296 L CB -0.521 41.584 42.059 0.076 0.000 0.893 296 L HN -0.072 nan 8.230 nan 0.000 0.433 297 D N -1.103 119.318 120.400 0.036 0.000 2.182 297 D HA -0.206 4.434 4.640 -0.000 0.000 0.201 297 D C 2.224 178.538 176.300 0.024 0.000 0.986 297 D CA 1.068 55.076 54.000 0.014 0.000 0.847 297 D CB -0.056 40.752 40.800 0.014 0.000 0.942 297 D HN 0.150 nan 8.370 nan 0.000 0.467 298 R N 0.205 120.735 120.500 0.051 0.000 2.091 298 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 298 R C 1.969 178.294 176.300 0.042 0.000 1.136 298 R CA 0.759 56.891 56.100 0.054 0.000 0.959 298 R CB -0.504 29.844 30.300 0.080 0.000 0.856 298 R HN 0.077 nan 8.270 nan 0.000 0.437 299 V N 0.389 120.324 119.914 0.035 0.000 2.358 299 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 299 V C 2.156 178.236 176.094 -0.023 0.000 1.047 299 V CA 1.632 63.926 62.300 -0.009 0.000 1.035 299 V CB -0.363 31.400 31.823 -0.101 0.000 0.658 299 V HN 0.310 nan 8.190 nan 0.000 0.452 300 L N -0.299 120.905 121.223 -0.032 0.000 2.201 300 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 300 L C 2.220 179.104 176.870 0.024 0.000 1.105 300 L CA 1.263 56.096 54.840 -0.012 0.000 0.775 300 L CB -0.585 41.454 42.059 -0.034 0.000 0.913 300 L HN 0.360 nan 8.230 nan 0.000 0.440 301 D N -0.050 120.361 120.400 0.018 0.000 2.077 301 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 301 D C 2.038 178.354 176.300 0.027 0.000 0.986 301 D CA 1.089 55.104 54.000 0.025 0.000 0.829 301 D CB -0.038 40.775 40.800 0.021 0.000 0.983 301 D HN 0.234 nan 8.370 nan 0.000 0.453 302 E N 0.033 120.246 120.200 0.021 0.000 2.265 302 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 302 E C 1.931 178.536 176.600 0.009 0.000 0.996 302 E CA 0.998 57.407 56.400 0.015 0.000 0.832 302 E CB -0.120 29.589 29.700 0.015 0.000 0.756 302 E HN 0.283 nan 8.360 nan 0.000 0.491 303 G N 0.677 109.490 108.800 0.023 0.000 2.394 303 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.214 303 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.214 303 G C 1.630 176.542 174.900 0.020 0.000 1.176 303 G CA 0.667 45.789 45.100 0.036 0.000 0.786 303 G HN 0.358 nan 8.290 nan 0.000 0.533 304 A N 0.382 123.252 122.820 0.084 0.000 2.019 304 A HA 0.019 4.338 4.320 -0.000 0.000 0.219 304 A C 2.090 179.672 177.584 -0.002 0.000 1.164 304 A CA 1.923 54.007 52.037 0.079 0.000 0.644 304 A CB -0.320 18.755 19.000 0.125 0.000 0.805 304 A HN 0.475 nan 8.150 nan 0.000 0.449 305 E N -0.218 119.983 120.200 0.002 0.000 2.107 305 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 305 E C 1.853 178.445 176.600 -0.012 0.000 0.982 305 E CA 0.997 57.397 56.400 0.001 0.000 0.809 305 E CB -0.007 29.698 29.700 0.008 0.000 0.756 305 E HN 0.613 nan 8.360 nan 0.000 0.459 306 K N -0.100 120.280 120.400 -0.033 0.000 2.116 306 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 306 K C 2.103 178.691 176.600 -0.020 0.000 1.052 306 K CA 0.789 57.062 56.287 -0.024 0.000 0.952 306 K CB 0.045 32.520 32.500 -0.040 0.000 0.729 306 K HN 0.025 nan 8.250 nan 0.000 0.446 307 A N 1.809 124.530 122.820 -0.166 0.000 1.930 307 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 307 A C 1.926 179.523 177.584 0.022 0.000 1.175 307 A CA 1.805 53.690 52.037 -0.255 0.000 0.627 307 A CB -0.605 17.610 19.000 -1.307 0.000 0.815 307 A HN 0.280 nan 8.150 nan 0.000 0.443 308 N N -0.305 118.385 118.700 -0.017 0.000 2.142 308 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 308 N C 1.963 177.494 175.510 0.035 0.000 1.023 308 N CA 1.347 54.420 53.050 0.038 0.000 0.852 308 N CB -0.278 38.228 38.487 0.032 0.000 0.998 308 N HN 0.368 nan 8.380 nan 0.000 0.424 309 R N 0.526 121.044 120.500 0.031 0.000 2.133 309 R HA -0.113 4.227 4.340 -0.000 0.000 0.247 309 R C 1.336 177.659 176.300 0.039 0.000 1.151 309 R CA 1.442 57.560 56.100 0.031 0.000 0.971 309 R CB -0.649 29.670 30.300 0.032 0.000 0.866 309 R HN 0.221 nan 8.270 nan 0.000 0.447 310 V N 0.729 120.687 119.914 0.074 0.000 2.341 310 V HA -0.036 4.084 4.120 -0.000 0.000 0.240 310 V C 2.639 178.711 176.094 -0.037 0.000 1.035 310 V CA 1.438 63.777 62.300 0.065 0.000 1.033 310 V CB -0.930 31.006 31.823 0.188 0.000 0.678 310 V HN 0.461 nan 8.190 nan 0.000 0.464 311 A N 0.221 122.990 122.820 -0.086 0.000 1.903 311 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 311 A C 2.456 179.958 177.584 -0.137 0.000 1.191 311 A CA 2.702 54.590 52.037 -0.249 0.000 0.638 311 A CB -0.938 17.936 19.000 -0.209 0.000 0.823 311 A HN 0.520 nan 8.150 nan 0.000 0.451 312 S N -0.630 115.035 115.700 -0.058 0.000 2.359 312 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 312 S C 1.987 176.555 174.600 -0.053 0.000 1.038 312 S CA 1.717 59.893 58.200 -0.040 0.000 1.051 312 S CB -0.421 62.771 63.200 -0.014 0.000 0.944 312 S HN 0.723 nan 8.310 nan 0.000 0.433 313 E N 1.086 121.258 120.200 -0.046 0.000 2.130 313 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 313 E C 1.926 178.482 176.600 -0.073 0.000 0.998 313 E CA 1.192 57.564 56.400 -0.047 0.000 0.806 313 E CB -0.355 29.326 29.700 -0.031 0.000 0.738 313 E HN 0.368 nan 8.360 nan 0.000 0.459 314 M N -0.674 118.864 119.600 -0.103 0.000 2.175 314 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 314 M C 1.891 178.111 176.300 -0.134 0.000 1.063 314 M CA 1.205 56.426 55.300 -0.133 0.000 1.119 314 M CB -0.277 32.220 32.600 -0.171 0.000 1.377 314 M HN 0.083 nan 8.290 nan 0.000 0.415 315 V N -0.293 119.549 119.914 -0.119 0.000 2.515 315 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 315 V C 2.481 178.530 176.094 -0.074 0.000 1.058 315 V CA 1.502 63.743 62.300 -0.099 0.000 1.064 315 V CB -0.708 31.068 31.823 -0.079 0.000 0.675 315 V HN 0.385 nan 8.190 nan 0.000 0.461 316 R N 0.574 121.035 120.500 -0.064 0.000 2.092 316 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 316 R C 2.227 178.496 176.300 -0.052 0.000 1.119 316 R CA 1.458 57.530 56.100 -0.046 0.000 0.970 316 R CB -0.354 29.924 30.300 -0.038 0.000 0.864 316 R HN 0.469 nan 8.270 nan 0.000 0.440 317 K N -0.719 119.637 120.400 -0.073 0.000 2.155 317 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 317 K C 2.076 178.632 176.600 -0.073 0.000 1.052 317 K CA 1.323 57.565 56.287 -0.075 0.000 0.948 317 K CB -0.062 32.376 32.500 -0.104 0.000 0.728 317 K HN 0.158 nan 8.250 nan 0.000 0.448 318 M N 0.775 120.311 119.600 -0.107 0.000 2.067 318 M HA -0.197 4.282 4.480 -0.000 0.000 0.260 318 M C 1.918 178.203 176.300 -0.026 0.000 1.069 318 M CA 1.734 56.987 55.300 -0.078 0.000 1.117 318 M CB -0.255 32.249 32.600 -0.160 0.000 1.334 318 M HN 0.134 nan 8.290 nan 0.000 0.407 319 E N -0.202 119.975 120.200 -0.038 0.000 2.118 319 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 319 E C 1.998 178.583 176.600 -0.025 0.000 0.992 319 E CA 1.283 57.668 56.400 -0.025 0.000 0.804 319 E CB -0.115 29.577 29.700 -0.014 0.000 0.741 319 E HN 0.386 nan 8.360 nan 0.000 0.458 320 Q N 0.513 120.300 119.800 -0.023 0.000 2.030 320 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 320 Q C 2.009 178.004 176.000 -0.008 0.000 0.986 320 Q CA 2.120 57.915 55.803 -0.013 0.000 0.843 320 Q CB -0.358 28.370 28.738 -0.016 0.000 0.904 320 Q HN 0.297 nan 8.270 nan 0.000 0.420 321 A N -0.052 122.758 122.820 -0.018 0.000 1.845 321 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 321 A C 2.032 179.580 177.584 -0.059 0.000 1.195 321 A CA 1.970 54.000 52.037 -0.012 0.000 0.616 321 A CB -0.665 18.296 19.000 -0.066 0.000 0.832 321 A HN 0.445 nan 8.150 nan 0.000 0.443 322 M N -1.693 117.731 119.600 -0.292 0.000 2.144 322 M HA -0.092 4.388 4.480 -0.000 0.000 0.260 322 M C 1.690 177.987 176.300 -0.004 0.000 1.067 322 M CA 1.763 56.903 55.300 -0.266 0.000 1.095 322 M CB -1.447 31.038 32.600 -0.193 0.000 1.365 322 M HN 1.013 nan 8.290 nan 0.000 0.406 323 G N 0.651 109.451 108.800 0.000 0.000 2.138 323 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 323 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 323 G C -0.024 174.888 174.900 0.020 0.000 0.998 323 G CA -0.248 44.867 45.100 0.025 0.000 0.668 323 G HN 0.378 nan 8.290 nan 0.000 0.516 324 L N 0.170 121.401 121.223 0.014 0.000 2.456 324 L HA 0.617 4.956 4.340 -0.000 0.000 0.257 324 L C 1.845 178.724 176.870 0.014 0.000 1.162 324 L CA 0.353 55.206 54.840 0.022 0.000 0.808 324 L CB 0.409 42.486 42.059 0.031 0.000 1.136 324 L HN 0.968 nan 8.230 nan 0.000 0.466 325 G N 1.462 110.270 108.800 0.014 0.000 2.581 325 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.291 325 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.291 325 G C -0.084 174.819 174.900 0.006 0.000 1.277 325 G CA 0.101 45.206 45.100 0.008 0.000 0.959 325 G HN 0.672 nan 8.290 nan 0.000 0.554 326 R N 0.000 120.501 120.500 0.002 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.101 56.100 0.001 0.000 0.921 326 R CB 0.000 30.300 30.300 0.000 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535