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 3p62_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLTRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SLHH 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.634 176.600 0.056 0.000 1.382 3 E CA 0.000 56.456 56.400 0.094 0.000 0.976 3 E CB 0.000 29.834 29.700 0.224 0.000 0.812 4 K N 1.568 121.959 120.400 -0.015 0.000 2.367 4 K HA 0.254 4.574 4.320 0.000 0.000 0.195 4 K C 1.694 178.202 176.600 -0.152 0.000 1.060 4 K CA -0.067 56.190 56.287 -0.050 0.000 1.022 4 K CB 0.426 32.894 32.500 -0.053 0.000 0.894 4 K HN 0.490 nan 8.250 nan 0.000 0.540 5 L N 0.218 121.254 121.223 -0.312 0.000 2.187 5 L HA -0.107 4.233 4.340 0.000 0.000 0.213 5 L C 0.715 177.113 176.870 -0.787 0.000 1.100 5 L CA 1.352 55.805 54.840 -0.646 0.000 0.765 5 L CB -0.147 41.288 42.059 -1.040 0.000 0.904 5 L HN 0.031 nan 8.230 nan 0.000 0.437 6 F N -1.259 118.702 119.950 0.018 0.000 2.750 6 F HA 0.137 4.665 4.527 0.001 0.000 0.297 6 F C 1.067 176.880 175.800 0.022 0.000 1.138 6 F CA -0.612 57.403 58.000 0.024 0.000 1.346 6 F CB -0.418 38.593 39.000 0.019 0.000 0.965 6 F HN -0.109 nan 8.300 nan 0.000 0.514 7 T N -1.999 112.592 114.554 0.061 0.000 2.925 7 T HA 0.609 4.959 4.350 0.000 0.000 0.285 7 T C -2.868 171.853 174.700 0.035 0.000 1.021 7 T CA -2.750 59.381 62.100 0.051 0.000 1.042 7 T CB 2.393 71.276 68.868 0.025 0.000 1.037 7 T HN -0.266 nan 8.240 nan 0.000 0.481 8 P HA 0.485 nan 4.420 nan 0.000 0.272 8 P C -1.171 176.147 177.300 0.030 0.000 1.230 8 P CA -0.682 62.444 63.100 0.043 0.000 0.788 8 P CB 0.391 32.113 31.700 0.038 0.000 0.949 9 L N 0.322 121.572 121.223 0.045 0.000 2.505 9 L HA 0.396 4.736 4.340 0.000 0.000 0.266 9 L C -0.646 176.253 176.870 0.049 0.000 0.954 9 L CA -0.777 54.087 54.840 0.040 0.000 0.852 9 L CB 2.093 44.181 42.059 0.049 0.000 1.282 9 L HN 0.017 nan 8.230 nan 0.000 0.403 10 K N 4.022 124.440 120.400 0.030 0.000 2.349 10 K HA 0.580 4.900 4.320 0.000 0.000 0.289 10 K C -1.071 175.553 176.600 0.040 0.000 1.064 10 K CA -0.246 56.055 56.287 0.025 0.000 0.947 10 K CB 0.482 32.987 32.500 0.008 0.000 1.007 10 K HN 0.481 nan 8.250 nan 0.000 0.478 11 V N 5.466 125.407 119.914 0.045 0.000 2.266 11 V HA 0.482 4.602 4.120 0.000 0.000 0.271 11 V C 1.315 177.436 176.094 0.044 0.000 1.032 11 V CA 0.019 62.364 62.300 0.076 0.000 0.806 11 V CB -0.039 31.840 31.823 0.092 0.000 1.052 11 V HN 1.253 nan 8.190 nan 0.000 0.449 12 G N 4.751 113.567 108.800 0.028 0.000 2.651 12 G HA2 -0.263 3.697 3.960 0.000 0.000 0.315 12 G HA3 -0.263 3.697 3.960 0.000 0.000 0.315 12 G C 1.174 176.042 174.900 -0.053 0.000 1.258 12 G CA 0.709 45.790 45.100 -0.031 0.000 1.002 12 G HN 1.382 nan 8.290 nan 0.000 0.551 13 A N -0.265 122.499 122.820 -0.094 0.000 2.168 13 A HA 0.473 4.793 4.320 0.000 0.000 0.215 13 A C 1.456 179.007 177.584 -0.055 0.000 1.152 13 A CA 2.640 54.624 52.037 -0.088 0.000 0.716 13 A CB -0.772 18.143 19.000 -0.142 0.000 0.794 13 A HN 2.244 nan 8.150 nan 0.000 0.465 14 V N -4.603 115.285 119.914 -0.044 0.000 3.046 14 V HA 0.767 4.887 4.120 0.000 0.000 0.316 14 V C -0.474 175.611 176.094 -0.015 0.000 1.104 14 V CA -0.596 61.686 62.300 -0.030 0.000 1.006 14 V CB 1.640 33.443 31.823 -0.034 0.000 1.058 14 V HN -0.016 nan 8.190 nan 0.000 0.440 15 T N 2.669 117.216 114.554 -0.010 0.000 2.791 15 T HA 0.751 5.101 4.350 0.000 0.000 0.288 15 T C 0.052 174.757 174.700 0.009 0.000 0.999 15 T CA 0.179 62.282 62.100 0.005 0.000 0.952 15 T CB 1.039 69.911 68.868 0.007 0.000 0.938 15 T HN 1.330 nan 8.240 nan 0.000 0.444 16 A N 5.298 128.136 122.820 0.030 0.000 2.363 16 A HA 0.559 4.879 4.320 0.000 0.000 0.270 16 A C -1.238 176.392 177.584 0.076 0.000 1.121 16 A CA -1.457 50.609 52.037 0.049 0.000 0.800 16 A CB 0.354 19.433 19.000 0.132 0.000 1.052 16 A HN 0.527 nan 8.150 nan 0.000 0.493 17 P HA -0.000 nan 4.420 nan 0.000 0.236 17 P C -0.351 177.016 177.300 0.112 0.000 1.177 17 P CA 0.817 63.965 63.100 0.081 0.000 0.773 17 P CB -0.101 31.642 31.700 0.072 0.000 0.878 18 N N -1.863 116.922 118.700 0.142 0.000 2.934 18 N HA 0.255 4.995 4.740 0.000 0.000 0.253 18 N C 0.120 175.712 175.510 0.137 0.000 1.466 18 N CA -0.887 52.240 53.050 0.128 0.000 0.858 18 N CB 0.516 39.122 38.487 0.199 0.000 1.459 18 N HN -0.404 nan 8.380 nan 0.000 0.532 19 R N -0.209 120.266 120.500 -0.042 0.000 2.427 19 R HA 0.302 4.642 4.340 0.000 0.000 0.262 19 R C -0.446 175.682 176.300 -0.287 0.000 0.943 19 R CA -0.178 55.768 56.100 -0.257 0.000 1.081 19 R CB -0.374 29.721 30.300 -0.341 0.000 1.166 19 R HN 0.432 nan 8.270 nan 0.000 0.534 20 V N 3.416 123.374 119.914 0.073 0.000 2.320 20 V HA 0.263 4.383 4.120 0.000 0.000 0.265 20 V C -0.374 176.050 176.094 0.551 0.000 1.048 20 V CA -0.286 62.179 62.300 0.276 0.000 0.865 20 V CB 0.192 32.182 31.823 0.278 0.000 1.043 20 V HN -0.063 nan 8.190 nan 0.000 0.474 21 F N 3.660 123.679 119.950 0.115 0.000 2.458 21 F HA 0.558 5.085 4.527 0.000 0.000 0.330 21 F C 0.348 176.181 175.800 0.055 0.000 1.082 21 F CA -2.043 55.950 58.000 -0.013 0.000 0.995 21 F CB 1.826 40.698 39.000 -0.214 0.000 1.170 21 F HN 0.352 nan 8.300 nan 0.000 0.478 22 M N 2.966 122.513 119.600 -0.087 0.000 2.105 22 M HA 0.561 5.041 4.480 0.000 0.000 0.350 22 M C -0.214 176.054 176.300 -0.053 0.000 1.308 22 M CA -0.398 54.712 55.300 -0.317 0.000 1.108 22 M CB 0.419 32.504 32.600 -0.858 0.000 1.622 22 M HN 0.690 nan 8.290 nan 0.000 0.468 23 A N 7.599 130.466 122.820 0.078 0.000 2.466 23 A HA 0.447 4.768 4.320 0.000 0.000 0.238 23 A C -2.447 175.177 177.584 0.066 0.000 1.074 23 A CA -1.082 51.020 52.037 0.107 0.000 0.774 23 A CB -0.678 18.400 19.000 0.130 0.000 1.015 23 A HN 0.650 nan 8.150 nan 0.000 0.498 24 P HA 0.300 nan 4.420 nan 0.000 0.271 24 P C -1.164 176.149 177.300 0.021 0.000 1.226 24 P CA 0.474 63.575 63.100 0.001 0.000 0.765 24 P CB 0.373 32.007 31.700 -0.111 0.000 0.835 25 L N 3.015 124.272 121.223 0.057 0.000 2.457 25 L HA 0.256 4.596 4.340 0.000 0.000 0.266 25 L C 0.420 177.320 176.870 0.049 0.000 0.979 25 L CA -0.405 54.462 54.840 0.045 0.000 0.857 25 L CB 1.676 43.760 42.059 0.042 0.000 1.213 25 L HN 0.184 nan 8.230 nan 0.000 0.418 26 T N 3.125 117.698 114.554 0.031 0.000 2.829 26 T HA 0.136 4.486 4.350 0.000 0.000 0.293 26 T C 1.018 175.782 174.700 0.106 0.000 0.970 26 T CA -0.057 62.080 62.100 0.061 0.000 1.168 26 T CB 0.466 69.373 68.868 0.064 0.000 0.911 26 T HN 0.435 nan 8.240 nan 0.000 0.535 27 R N 2.217 122.753 120.500 0.061 0.000 2.469 27 R HA 0.260 4.600 4.340 0.000 0.000 0.250 27 R C 0.735 177.032 176.300 -0.004 0.000 0.909 27 R CA -0.197 55.883 56.100 -0.034 0.000 1.050 27 R CB -0.253 29.927 30.300 -0.200 0.000 1.256 27 R HN 0.707 nan 8.270 nan 0.000 0.550 28 L N 1.445 122.706 121.223 0.064 0.000 3.634 28 L HA -0.272 4.068 4.340 0.000 0.000 0.423 28 L C 0.391 177.250 176.870 -0.019 0.000 1.253 28 L CA 0.561 55.454 54.840 0.088 0.000 0.885 28 L CB -1.138 41.039 42.059 0.196 0.000 1.789 28 L HN 0.152 nan 8.230 nan 0.000 0.904 29 R N -1.272 119.157 120.500 -0.117 0.000 2.543 29 R HA 0.251 4.591 4.340 0.000 0.000 0.323 29 R C 0.701 176.930 176.300 -0.118 0.000 1.002 29 R CA -0.142 55.845 56.100 -0.189 0.000 1.106 29 R CB 0.836 30.862 30.300 -0.456 0.000 1.280 29 R HN 0.236 nan 8.270 nan 0.000 0.549 30 S N 0.826 116.492 115.700 -0.057 0.000 2.603 30 S HA 0.264 4.734 4.470 0.000 0.000 0.268 30 S C 0.501 175.081 174.600 -0.034 0.000 1.317 30 S CA -0.384 57.786 58.200 -0.050 0.000 1.012 30 S CB 1.077 64.266 63.200 -0.017 0.000 0.926 30 S HN 0.125 nan 8.310 nan 0.000 0.539 31 I N 1.868 122.412 120.570 -0.042 0.000 2.496 31 I HA 0.141 4.311 4.170 0.000 0.000 0.285 31 I C 0.512 176.624 176.117 -0.007 0.000 1.080 31 I CA 0.335 61.619 61.300 -0.027 0.000 1.404 31 I CB 0.500 38.479 38.000 -0.035 0.000 1.403 31 I HN 0.583 nan 8.210 nan 0.000 0.539 32 E N 6.859 127.061 120.200 0.002 0.000 2.212 32 E HA 0.429 4.779 4.350 0.000 0.000 0.268 32 E C -2.173 174.431 176.600 0.007 0.000 0.902 32 E CA -1.783 54.625 56.400 0.012 0.000 0.779 32 E CB 1.270 30.983 29.700 0.021 0.000 1.172 32 E HN 0.423 nan 8.360 nan 0.000 0.409 33 P HA 0.221 nan 4.420 nan 0.000 0.274 33 P C 0.444 177.753 177.300 0.015 0.000 1.231 33 P CA -0.089 63.021 63.100 0.017 0.000 0.790 33 P CB 0.982 32.692 31.700 0.017 0.000 0.951 34 G N 0.662 109.478 108.800 0.027 0.000 2.231 34 G HA2 -0.189 3.771 3.960 0.000 0.000 0.206 34 G HA3 -0.189 3.771 3.960 0.000 0.000 0.206 34 G C -0.072 174.837 174.900 0.015 0.000 0.996 34 G CA 0.058 45.171 45.100 0.021 0.000 0.645 34 G HN 0.584 nan 8.290 nan 0.000 0.498 35 D N 0.012 120.429 120.400 0.029 0.000 2.697 35 D HA -0.168 4.472 4.640 0.000 0.000 0.238 35 D C 0.510 176.802 176.300 -0.012 0.000 1.152 35 D CA 1.582 55.607 54.000 0.042 0.000 0.666 35 D CB -1.571 39.294 40.800 0.108 0.000 1.037 35 D HN 0.767 nan 8.370 nan 0.000 0.423 36 I N -0.073 120.466 120.570 -0.052 0.000 2.336 36 I HA 0.265 4.435 4.170 0.000 0.000 0.292 36 I C -1.989 174.015 176.117 -0.187 0.000 0.991 36 I CA -2.065 59.165 61.300 -0.117 0.000 1.227 36 I CB 1.296 39.242 38.000 -0.090 0.000 1.366 36 I HN -0.319 nan 8.210 nan 0.000 0.466 37 P HA 0.083 nan 4.420 nan 0.000 0.269 37 P C -0.364 176.776 177.300 -0.266 0.000 1.215 37 P CA -0.084 62.737 63.100 -0.464 0.000 0.780 37 P CB 0.550 31.614 31.700 -1.060 0.000 0.898 38 T N -1.751 112.700 114.554 -0.172 0.000 2.930 38 T HA 0.473 4.823 4.350 0.000 0.000 0.290 38 T C -2.207 172.474 174.700 -0.031 0.000 1.052 38 T CA -2.314 59.737 62.100 -0.082 0.000 1.017 38 T CB 1.209 70.049 68.868 -0.047 0.000 1.137 38 T HN 0.034 nan 8.240 nan 0.000 0.511 39 P HA -0.032 nan 4.420 nan 0.000 0.218 39 P C 1.600 178.935 177.300 0.058 0.000 1.148 39 P CA 0.308 63.420 63.100 0.021 0.000 0.822 39 P CB 0.003 31.711 31.700 0.014 0.000 0.784 40 L N -1.444 119.823 121.223 0.073 0.000 2.046 40 L HA -0.120 4.220 4.340 0.000 0.000 0.208 40 L C 2.259 179.260 176.870 0.219 0.000 1.077 40 L CA 1.907 56.829 54.840 0.136 0.000 0.747 40 L CB -0.977 41.169 42.059 0.145 0.000 0.896 40 L HN -0.110 nan 8.230 nan 0.000 0.432 41 M N -1.026 118.705 119.600 0.218 0.000 2.159 41 M HA -0.126 4.354 4.480 0.000 0.000 0.263 41 M C 2.176 178.644 176.300 0.280 0.000 1.063 41 M CA 1.700 57.159 55.300 0.265 0.000 1.110 41 M CB -1.091 31.619 32.600 0.183 0.000 1.374 41 M HN 0.447 nan 8.290 nan 0.000 0.411 42 G N 0.088 109.007 108.800 0.199 0.000 2.440 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 42 G C 1.331 176.320 174.900 0.148 0.000 1.154 42 G CA 1.466 46.680 45.100 0.189 0.000 0.767 42 G HN 0.446 nan 8.290 nan 0.000 0.552 43 E N -0.132 120.128 120.200 0.100 0.000 2.072 43 E HA -0.172 4.178 4.350 0.000 0.000 0.191 43 E C 2.061 178.673 176.600 0.020 0.000 0.985 43 E CA 1.105 57.537 56.400 0.054 0.000 0.801 43 E CB -0.648 29.081 29.700 0.048 0.000 0.750 43 E HN 0.517 nan 8.360 nan 0.000 0.452 44 Y N -0.225 119.944 120.300 -0.218 0.000 2.128 44 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 44 Y C 1.700 177.421 175.900 -0.299 0.000 1.154 44 Y CA 2.180 60.015 58.100 -0.442 0.000 1.149 44 Y CB -0.594 37.272 38.460 -0.991 0.000 0.976 44 Y HN 0.111 nan 8.280 nan 0.000 0.505 45 Y N 0.169 120.411 120.300 -0.096 0.000 2.200 45 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 45 Y C 2.844 178.643 175.900 -0.169 0.000 1.137 45 Y CA 1.775 59.758 58.100 -0.195 0.000 1.163 45 Y CB -0.745 37.719 38.460 0.006 0.000 0.988 45 Y HN 0.071 nan 8.280 nan 0.000 0.518 46 R N 0.459 120.991 120.500 0.053 0.000 2.105 46 R HA -0.215 4.125 4.340 0.000 0.000 0.239 46 R C 2.016 178.296 176.300 -0.033 0.000 1.135 46 R CA 1.732 57.834 56.100 0.004 0.000 0.967 46 R CB -0.204 30.104 30.300 0.013 0.000 0.861 46 R HN 0.431 nan 8.270 nan 0.000 0.442 47 Q N -0.451 119.310 119.800 -0.065 0.000 2.226 47 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 47 Q C 1.270 177.230 176.000 -0.066 0.000 0.975 47 Q CA 1.332 57.095 55.803 -0.068 0.000 0.866 47 Q CB 0.143 28.832 28.738 -0.082 0.000 0.915 47 Q HN 0.275 nan 8.270 nan 0.000 0.440 48 R N -0.799 119.634 120.500 -0.113 0.000 2.427 48 R HA 0.241 4.581 4.340 0.000 0.000 0.262 48 R C 1.333 177.598 176.300 -0.058 0.000 0.943 48 R CA 0.168 56.219 56.100 -0.080 0.000 1.081 48 R CB 0.482 30.626 30.300 -0.259 0.000 1.166 48 R HN 0.075 nan 8.270 nan 0.000 0.534 49 A N 0.835 123.633 122.820 -0.037 0.000 2.172 49 A HA -0.123 4.197 4.320 0.000 0.000 0.216 49 A C 1.960 179.544 177.584 0.001 0.000 1.154 49 A CA 1.466 53.486 52.037 -0.030 0.000 0.701 49 A CB -0.231 18.756 19.000 -0.021 0.000 0.789 49 A HN 0.350 nan 8.150 nan 0.000 0.465 50 S N -0.237 115.484 115.700 0.036 0.000 2.561 50 S HA 0.413 4.883 4.470 0.000 0.000 0.225 50 S C 1.023 175.689 174.600 0.109 0.000 0.977 50 S CA 0.297 58.538 58.200 0.068 0.000 0.926 50 S CB -0.734 62.511 63.200 0.075 0.000 0.769 50 S HN 0.901 nan 8.310 nan 0.000 0.533 51 A N 1.230 124.113 122.820 0.104 0.000 2.555 51 A HA 0.513 4.834 4.320 0.000 0.000 0.233 51 A C 1.645 179.266 177.584 0.062 0.000 1.060 51 A CA 0.164 52.278 52.037 0.128 0.000 0.759 51 A CB -0.524 18.406 19.000 -0.117 0.000 0.995 51 A HN 0.452 nan 8.150 nan 0.000 0.506 52 G N 0.322 109.218 108.800 0.159 0.000 2.469 52 G HA2 0.131 4.091 3.960 0.000 0.000 0.219 52 G HA3 0.131 4.091 3.960 0.000 0.000 0.219 52 G C 0.336 175.066 174.900 -0.283 0.000 1.150 52 G CA 1.672 46.833 45.100 0.103 0.000 0.763 52 G HN 1.148 nan 8.290 nan 0.000 0.561 53 L N -0.608 120.250 121.223 -0.608 0.000 2.526 53 L HA 0.552 4.892 4.340 0.000 0.000 0.263 53 L C -1.180 175.397 176.870 -0.489 0.000 0.943 53 L CA -0.850 53.548 54.840 -0.736 0.000 0.859 53 L CB 1.930 43.151 42.059 -1.397 0.000 1.313 53 L HN 0.017 nan 8.230 nan 0.000 0.406 54 I N 5.547 125.927 120.570 -0.316 0.000 2.365 54 I HA 0.375 4.545 4.170 0.000 0.000 0.291 54 I C -0.407 175.593 176.117 -0.194 0.000 1.004 54 I CA -0.238 60.915 61.300 -0.245 0.000 1.311 54 I CB 1.121 39.020 38.000 -0.169 0.000 1.401 54 I HN 0.483 nan 8.210 nan 0.000 0.491 55 I N 5.867 126.353 120.570 -0.139 0.000 2.339 55 I HA 0.178 4.348 4.170 0.000 0.000 0.290 55 I C 0.668 176.763 176.117 -0.037 0.000 0.994 55 I CA -0.349 60.900 61.300 -0.085 0.000 1.191 55 I CB 1.519 39.504 38.000 -0.024 0.000 1.343 55 I HN 0.624 nan 8.210 nan 0.000 0.458 56 S N 5.221 120.860 115.700 -0.102 0.000 2.589 56 S HA 0.115 4.585 4.470 0.000 0.000 0.265 56 S C 0.266 174.894 174.600 0.047 0.000 1.342 56 S CA -0.764 57.432 58.200 -0.007 0.000 1.005 56 S CB 0.574 63.640 63.200 -0.225 0.000 0.909 56 S HN 0.701 nan 8.310 nan 0.000 0.555 57 E N 0.936 121.278 120.200 0.236 0.000 2.492 57 E HA 0.183 4.533 4.350 0.000 0.000 0.266 57 E C 0.279 176.773 176.600 -0.176 0.000 1.047 57 E CA -0.149 56.290 56.400 0.065 0.000 0.968 57 E CB 0.102 29.919 29.700 0.194 0.000 0.960 57 E HN 0.852 nan 8.360 nan 0.000 0.452 58 A N 3.249 125.775 122.820 -0.490 0.000 2.540 58 A HA 0.176 4.496 4.320 0.000 0.000 0.239 58 A C -0.142 176.967 177.584 -0.792 0.000 1.061 58 A CA 0.305 51.737 52.037 -1.008 0.000 0.758 58 A CB 0.143 17.853 19.000 -2.150 0.000 0.991 58 A HN 0.599 nan 8.150 nan 0.000 0.502 59 T N 3.191 117.425 114.554 -0.534 0.000 2.879 59 T HA 0.395 4.745 4.350 0.000 0.000 0.290 59 T C -0.497 174.362 174.700 0.265 0.000 0.993 59 T CA -0.371 61.733 62.100 0.007 0.000 0.975 59 T CB 1.306 70.161 68.868 -0.022 0.000 0.981 59 T HN 0.708 nan 8.240 nan 0.000 0.439 60 Q N 1.992 122.071 119.800 0.464 0.000 2.330 60 Q HA 0.190 4.530 4.340 0.000 0.000 0.279 60 Q C 1.606 177.748 176.000 0.236 0.000 1.024 60 Q CA 0.002 56.036 55.803 0.385 0.000 0.900 60 Q CB 0.340 29.261 28.738 0.305 0.000 1.221 60 Q HN 0.786 nan 8.270 nan 0.000 0.396 61 I N -1.345 119.255 120.570 0.049 0.000 2.928 61 I HA 0.063 4.233 4.170 0.000 0.000 0.266 61 I C 0.226 176.314 176.117 -0.048 0.000 1.234 61 I CA 0.197 61.459 61.300 -0.064 0.000 1.483 61 I CB 0.099 37.872 38.000 -0.378 0.000 1.097 61 I HN 0.448 nan 8.210 nan 0.000 0.455 62 S N -0.779 114.821 115.700 -0.167 0.000 2.615 62 S HA 0.681 5.151 4.470 0.000 0.000 0.268 62 S C 0.382 174.543 174.600 -0.733 0.000 1.146 62 S CA -0.363 57.530 58.200 -0.511 0.000 0.818 62 S CB 1.361 64.379 63.200 -0.304 0.000 1.111 62 S HN 0.116 nan 8.310 nan 0.000 0.465 63 A N 0.685 122.989 122.820 -0.861 0.000 1.933 63 A HA -0.077 4.243 4.320 0.000 0.000 0.218 63 A C 2.078 179.506 177.584 -0.260 0.000 1.175 63 A CA 1.856 53.638 52.037 -0.425 0.000 0.628 63 A CB -1.122 17.735 19.000 -0.238 0.000 0.814 63 A HN 0.888 nan 8.150 nan 0.000 0.444 64 Q N -0.443 119.201 119.800 -0.260 0.000 2.181 64 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 64 Q C 2.064 177.797 176.000 -0.445 0.000 0.980 64 Q CA 1.378 57.054 55.803 -0.212 0.000 0.862 64 Q CB -0.330 28.359 28.738 -0.082 0.000 0.905 64 Q HN 0.620 nan 8.270 nan 0.000 0.429 65 A N 1.139 123.540 122.820 -0.699 0.000 2.070 65 A HA -0.129 4.191 4.320 0.000 0.000 0.220 65 A C 1.138 178.361 177.584 -0.601 0.000 1.159 65 A CA 0.609 52.009 52.037 -1.062 0.000 0.656 65 A CB -0.352 18.248 19.000 -0.667 0.000 0.800 65 A HN 0.276 nan 8.150 nan 0.000 0.453 66 K N -0.084 120.123 120.400 -0.323 0.000 2.412 66 K HA 0.248 4.568 4.320 0.000 0.000 0.281 66 K C 0.888 177.384 176.600 -0.173 0.000 1.027 66 K CA 0.553 56.741 56.287 -0.165 0.000 0.989 66 K CB 0.341 32.822 32.500 -0.033 0.000 0.935 66 K HN 0.154 nan 8.250 nan 0.000 0.475 67 G N 3.366 112.077 108.800 -0.148 0.000 2.958 67 G HA2 0.085 4.045 3.960 0.000 0.000 0.225 67 G HA3 0.085 4.045 3.960 0.000 0.000 0.225 67 G C -0.890 173.885 174.900 -0.208 0.000 1.036 67 G CA 0.019 45.023 45.100 -0.160 0.000 0.880 67 G HN 0.523 nan 8.290 nan 0.000 0.557 68 Y N 0.746 121.036 120.300 -0.017 0.000 2.361 68 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 68 Y C 0.319 176.264 175.900 0.075 0.000 0.965 68 Y CA -1.583 56.555 58.100 0.063 0.000 1.091 68 Y CB 1.937 40.496 38.460 0.165 0.000 1.182 68 Y HN 0.124 nan 8.280 nan 0.000 0.450 69 A N 1.774 124.689 122.820 0.158 0.000 2.492 69 A HA 0.469 4.789 4.320 0.000 0.000 0.254 69 A C 1.282 178.954 177.584 0.147 0.000 1.091 69 A CA 0.923 53.030 52.037 0.118 0.000 0.768 69 A CB -0.794 18.240 19.000 0.056 0.000 1.028 69 A HN 1.606 nan 8.150 nan 0.000 0.498 70 G N 0.890 109.765 108.800 0.125 0.000 2.194 70 G HA2 0.165 4.125 3.960 0.000 0.000 0.236 70 G HA3 0.165 4.125 3.960 0.000 0.000 0.236 70 G C 0.537 175.516 174.900 0.132 0.000 0.987 70 G CA 0.223 45.383 45.100 0.102 0.000 0.635 70 G HN 2.129 nan 8.290 nan 0.000 0.520 71 A N 1.802 124.750 122.820 0.213 0.000 2.401 71 A HA 0.725 5.045 4.320 0.000 0.000 0.259 71 A C -1.357 176.370 177.584 0.238 0.000 1.103 71 A CA -0.715 51.478 52.037 0.260 0.000 0.789 71 A CB 0.689 19.954 19.000 0.441 0.000 1.035 71 A HN 0.254 nan 8.150 nan 0.000 0.491 72 P HA 0.383 nan 4.420 nan 0.000 0.276 72 P C 0.161 177.655 177.300 0.323 0.000 1.244 72 P CA 0.033 63.271 63.100 0.231 0.000 0.801 72 P CB 1.348 33.197 31.700 0.248 0.000 1.006 73 G N 0.345 109.298 108.800 0.255 0.000 2.509 73 G HA2 0.517 4.477 3.960 0.000 0.000 0.328 73 G HA3 0.517 4.477 3.960 0.000 0.000 0.328 73 G C -1.134 173.932 174.900 0.278 0.000 1.194 73 G CA -0.497 44.740 45.100 0.229 0.000 0.967 73 G HN 0.485 nan 8.290 nan 0.000 0.488 74 L N 0.101 121.432 121.223 0.179 0.000 3.025 74 L HA 0.387 4.727 4.340 0.000 0.000 0.307 74 L C 0.663 177.594 176.870 0.101 0.000 1.303 74 L CA -0.568 54.360 54.840 0.147 0.000 0.817 74 L CB -0.513 41.563 42.059 0.028 0.000 1.227 74 L HN 0.820 nan 8.230 nan 0.000 0.571 75 H N -3.176 115.956 119.070 0.103 0.000 2.927 75 H HA 0.506 5.062 4.556 0.000 0.000 0.255 75 H C 0.755 176.117 175.328 0.057 0.000 0.974 75 H CA 0.375 56.457 56.048 0.056 0.000 1.199 75 H CB -0.016 29.762 29.762 0.027 0.000 1.447 75 H HN 0.239 nan 8.280 nan 0.000 0.467 76 S N 0.300 115.907 115.700 -0.155 0.000 2.651 76 S HA 0.321 4.791 4.470 0.000 0.000 0.291 76 S C -1.810 172.789 174.600 -0.002 0.000 1.141 76 S CA -1.452 56.732 58.200 -0.027 0.000 1.027 76 S CB 2.380 65.539 63.200 -0.069 0.000 1.043 76 S HN -0.077 nan 8.310 nan 0.000 0.530 77 P HA -0.062 nan 4.420 nan 0.000 0.216 77 P C 0.878 178.186 177.300 0.014 0.000 1.150 77 P CA 1.231 64.342 63.100 0.020 0.000 0.837 77 P CB 0.009 31.720 31.700 0.018 0.000 0.786 78 E N -0.555 119.644 120.200 -0.001 0.000 2.106 78 E HA -0.177 4.173 4.350 0.000 0.000 0.192 78 E C 2.157 178.746 176.600 -0.019 0.000 0.984 78 E CA 1.105 57.498 56.400 -0.012 0.000 0.806 78 E CB -0.681 29.008 29.700 -0.019 0.000 0.750 78 E HN 0.376 nan 8.360 nan 0.000 0.458 79 Q N 0.063 119.850 119.800 -0.021 0.000 2.046 79 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 79 Q C 2.223 178.318 176.000 0.158 0.000 0.975 79 Q CA 1.137 56.947 55.803 0.013 0.000 0.836 79 Q CB -0.137 28.603 28.738 0.003 0.000 0.896 79 Q HN 0.311 nan 8.270 nan 0.000 0.428 80 I N 0.665 121.326 120.570 0.151 0.000 2.208 80 I HA -0.312 3.858 4.170 0.000 0.000 0.245 80 I C 2.399 178.598 176.117 0.137 0.000 1.097 80 I CA 1.067 62.476 61.300 0.182 0.000 1.363 80 I CB -0.411 37.650 38.000 0.100 0.000 1.051 80 I HN 0.189 nan 8.210 nan 0.000 0.413 81 A N 0.595 123.456 122.820 0.067 0.000 1.933 81 A HA -0.150 4.170 4.320 0.000 0.000 0.218 81 A C 2.517 180.117 177.584 0.027 0.000 1.175 81 A CA 1.885 53.944 52.037 0.037 0.000 0.628 81 A CB -0.778 18.230 19.000 0.013 0.000 0.814 81 A HN 0.444 nan 8.150 nan 0.000 0.444 82 A N -1.549 121.270 122.820 -0.001 0.000 1.897 82 A HA -0.097 4.223 4.320 0.000 0.000 0.215 82 A C 2.000 179.559 177.584 -0.041 0.000 1.181 82 A CA 1.147 53.140 52.037 -0.073 0.000 0.620 82 A CB -0.871 18.022 19.000 -0.180 0.000 0.821 82 A HN 0.741 nan 8.150 nan 0.000 0.443 83 W N 0.177 121.478 121.300 0.002 0.000 2.402 83 W HA -0.062 4.598 4.660 0.000 0.000 0.286 83 W C 2.289 178.712 176.519 -0.160 0.000 1.221 83 W CA 1.188 58.514 57.345 -0.032 0.000 1.257 83 W CB 0.054 29.565 29.460 0.084 0.000 1.120 83 W HN 0.222 nan 8.180 nan 0.000 0.551 84 K N 0.610 121.080 120.400 0.117 0.000 2.103 84 K HA -0.210 4.111 4.320 0.000 0.000 0.207 84 K C 1.770 178.360 176.600 -0.017 0.000 1.048 84 K CA 1.552 57.841 56.287 0.003 0.000 0.930 84 K CB -0.184 32.325 32.500 0.015 0.000 0.716 84 K HN 0.156 nan 8.250 nan 0.000 0.444 85 K N 0.397 120.799 120.400 0.003 0.000 2.097 85 K HA -0.049 4.271 4.320 0.000 0.000 0.205 85 K C 2.060 178.653 176.600 -0.011 0.000 1.050 85 K CA 1.035 57.319 56.287 -0.006 0.000 0.938 85 K CB -0.023 32.474 32.500 -0.005 0.000 0.718 85 K HN 0.113 nan 8.250 nan 0.000 0.442 86 I N 1.293 121.869 120.570 0.010 0.000 2.252 86 I HA -0.263 3.907 4.170 0.000 0.000 0.245 86 I C 2.690 178.750 176.117 -0.096 0.000 1.102 86 I CA 1.604 62.924 61.300 0.034 0.000 1.385 86 I CB -0.765 37.339 38.000 0.173 0.000 1.064 86 I HN 0.342 nan 8.210 nan 0.000 0.414 87 T N -0.579 113.837 114.554 -0.231 0.000 2.821 87 T HA -0.091 4.259 4.350 0.000 0.000 0.267 87 T C 2.032 176.508 174.700 -0.373 0.000 1.046 87 T CA 0.988 62.807 62.100 -0.467 0.000 1.139 87 T CB -0.467 68.029 68.868 -0.621 0.000 0.871 87 T HN 0.321 nan 8.240 nan 0.000 0.454 88 A N 1.842 124.581 122.820 -0.134 0.000 1.908 88 A HA 0.200 4.520 4.320 0.000 0.000 0.218 88 A C 2.741 180.306 177.584 -0.032 0.000 1.181 88 A CA 1.812 53.837 52.037 -0.020 0.000 0.627 88 A CB -1.652 17.349 19.000 0.002 0.000 0.818 88 A HN 0.643 nan 8.150 nan 0.000 0.445 89 G N -0.709 108.059 108.800 -0.053 0.000 2.418 89 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 89 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 89 G C 1.504 176.375 174.900 -0.049 0.000 1.158 89 G CA 1.176 46.259 45.100 -0.029 0.000 0.771 89 G HN 0.319 nan 8.290 nan 0.000 0.545 90 V N 0.519 120.356 119.914 -0.130 0.000 2.343 90 V HA -0.209 3.911 4.120 0.000 0.000 0.247 90 V C 2.408 178.442 176.094 -0.101 0.000 1.051 90 V CA 2.208 64.415 62.300 -0.155 0.000 1.036 90 V CB -0.818 30.840 31.823 -0.275 0.000 0.654 90 V HN 0.559 nan 8.190 nan 0.000 0.451 91 H N -0.205 118.841 119.070 -0.039 0.000 2.457 91 H HA 0.016 4.572 4.556 0.000 0.000 0.294 91 H C 2.252 177.568 175.328 -0.021 0.000 1.064 91 H CA 0.892 56.920 56.048 -0.033 0.000 1.330 91 H CB -0.084 29.655 29.762 -0.039 0.000 1.395 91 H HN 0.466 nan 8.280 nan 0.000 0.541 92 A N 0.923 123.796 122.820 0.088 0.000 2.019 92 A HA -0.132 4.188 4.320 0.000 0.000 0.219 92 A C 1.637 179.241 177.584 0.034 0.000 1.164 92 A CA 1.299 53.365 52.037 0.048 0.000 0.644 92 A CB 0.089 19.105 19.000 0.027 0.000 0.805 92 A HN 0.270 nan 8.150 nan 0.000 0.449 93 E N -0.637 119.580 120.200 0.029 0.000 2.451 93 E HA 0.110 4.460 4.350 0.000 0.000 0.194 93 E C -0.380 176.237 176.600 0.029 0.000 1.027 93 E CA 0.306 56.718 56.400 0.019 0.000 0.914 93 E CB -0.046 29.657 29.700 0.006 0.000 1.054 93 E HN 0.502 nan 8.360 nan 0.000 0.461 94 D N -0.086 120.344 120.400 0.049 0.000 2.907 94 D HA -0.129 4.511 4.640 0.000 0.000 0.226 94 D C 0.400 176.732 176.300 0.055 0.000 1.141 94 D CA 1.121 55.151 54.000 0.051 0.000 0.779 94 D CB -0.974 39.844 40.800 0.030 0.000 1.095 94 D HN 0.358 nan 8.370 nan 0.000 0.430 95 G N -0.452 108.387 108.800 0.066 0.000 2.535 95 G HA2 0.764 4.724 3.960 0.000 0.000 0.303 95 G HA3 0.764 4.724 3.960 0.000 0.000 0.303 95 G C -0.357 174.598 174.900 0.091 0.000 1.237 95 G CA -0.767 44.354 45.100 0.035 0.000 0.986 95 G HN 0.190 nan 8.290 nan 0.000 0.494 96 R N -1.198 119.307 120.500 0.008 0.000 2.628 96 R HA 0.618 4.958 4.340 0.000 0.000 0.288 96 R C -1.184 175.078 176.300 -0.064 0.000 0.980 96 R CA -0.562 55.554 56.100 0.026 0.000 0.891 96 R CB 2.577 32.855 30.300 -0.037 0.000 1.188 96 R HN 0.465 nan 8.270 nan 0.000 0.450 97 I N 1.164 121.724 120.570 -0.017 0.000 2.569 97 I HA 0.665 4.835 4.170 0.000 0.000 0.290 97 I C -1.255 174.924 176.117 0.103 0.000 1.088 97 I CA -0.581 60.696 61.300 -0.039 0.000 1.047 97 I CB 1.794 39.717 38.000 -0.128 0.000 1.237 97 I HN 0.815 nan 8.210 nan 0.000 0.421 98 A N 6.413 129.236 122.820 0.004 0.000 2.312 98 A HA 0.665 4.985 4.320 0.000 0.000 0.328 98 A C -1.142 176.280 177.584 -0.269 0.000 1.158 98 A CA -0.529 51.482 52.037 -0.044 0.000 0.821 98 A CB 1.679 20.661 19.000 -0.031 0.000 1.170 98 A HN 0.596 nan 8.150 nan 0.000 0.490 99 V N 2.662 122.179 119.914 -0.661 0.000 2.407 99 V HA 0.304 4.424 4.120 0.000 0.000 0.278 99 V C 0.198 175.985 176.094 -0.512 0.000 1.037 99 V CA -0.422 61.281 62.300 -0.996 0.000 0.900 99 V CB 1.232 31.899 31.823 -1.926 0.000 0.983 99 V HN 0.968 nan 8.190 nan 0.000 0.459 100 Q N 5.868 125.436 119.800 -0.388 0.000 2.295 100 Q HA 0.422 4.762 4.340 0.000 0.000 0.259 100 Q C -1.317 174.538 176.000 -0.243 0.000 0.976 100 Q CA -0.304 55.340 55.803 -0.266 0.000 0.923 100 Q CB 0.899 29.472 28.738 -0.276 0.000 1.185 100 Q HN 0.772 nan 8.270 nan 0.000 0.410 101 L N 6.012 127.189 121.223 -0.077 0.000 2.296 101 L HA 0.561 4.901 4.340 0.000 0.000 0.286 101 L C -0.724 176.349 176.870 0.338 0.000 1.023 101 L CA -0.887 53.996 54.840 0.072 0.000 0.812 101 L CB 0.605 42.735 42.059 0.117 0.000 1.223 101 L HN 0.668 nan 8.230 nan 0.000 0.421 102 W N 2.728 124.095 121.300 0.112 0.000 2.975 102 W HA 0.515 5.175 4.660 -0.000 0.000 0.342 102 W C -1.386 175.148 176.519 0.026 0.000 1.168 102 W CA -1.186 56.251 57.345 0.153 0.000 1.141 102 W CB 0.451 29.940 29.460 0.049 0.000 1.445 102 W HN 0.371 nan 8.180 nan 0.000 0.560 103 H N 1.676 120.854 119.070 0.181 0.000 2.589 103 H HA 0.245 4.801 4.556 0.000 0.000 0.335 103 H C 0.964 176.209 175.328 -0.138 0.000 1.019 103 H CA 0.394 56.387 56.048 -0.092 0.000 1.213 103 H CB 2.100 31.842 29.762 -0.032 0.000 1.472 103 H HN 0.606 nan 8.280 nan 0.000 0.508 104 T N 1.247 115.660 114.554 -0.235 0.000 3.055 104 T HA 0.126 4.476 4.350 0.000 0.000 0.265 104 T C 1.439 176.275 174.700 0.227 0.000 1.111 104 T CA 0.653 62.667 62.100 -0.142 0.000 1.118 104 T CB -0.052 68.559 68.868 -0.428 0.000 0.909 104 T HN 0.818 nan 8.240 nan 0.000 0.501 105 G N 3.323 112.355 108.800 0.386 0.000 2.651 105 G HA2 -0.468 3.492 3.960 0.000 0.000 0.315 105 G HA3 -0.468 3.492 3.960 0.000 0.000 0.315 105 G C 0.912 175.882 174.900 0.116 0.000 1.258 105 G CA 0.925 46.150 45.100 0.209 0.000 1.002 105 G HN 0.854 nan 8.290 nan 0.000 0.551 106 R N 0.517 121.056 120.500 0.065 0.000 2.316 106 R HA 0.229 4.569 4.340 0.000 0.000 0.202 106 R C 1.220 177.530 176.300 0.016 0.000 1.029 106 R CA 0.976 57.087 56.100 0.019 0.000 1.018 106 R CB -0.230 30.062 30.300 -0.013 0.000 0.888 106 R HN 0.483 nan 8.270 nan 0.000 0.471 107 I N 1.828 122.433 120.570 0.059 0.000 2.224 107 I HA 0.151 4.321 4.170 0.000 0.000 0.293 107 I C -0.158 175.940 176.117 -0.032 0.000 1.155 107 I CA -0.223 61.109 61.300 0.054 0.000 1.297 107 I CB 0.405 38.514 38.000 0.182 0.000 1.487 107 I HN 0.158 nan 8.210 nan 0.000 0.564 108 S N 3.656 119.314 115.700 -0.070 0.000 2.655 108 S HA 0.436 4.906 4.470 0.000 0.000 0.266 108 S C -1.707 172.887 174.600 -0.011 0.000 1.149 108 S CA -0.582 57.564 58.200 -0.090 0.000 0.818 108 S CB 1.789 64.951 63.200 -0.064 0.000 1.130 108 S HN 0.609 nan 8.310 nan 0.000 0.476 109 H N 0.587 119.590 119.070 -0.110 0.000 2.894 109 H HA 0.384 4.940 4.556 -0.000 0.000 0.367 109 H C 1.057 176.349 175.328 -0.060 0.000 1.144 109 H CA 0.299 56.298 56.048 -0.082 0.000 1.180 109 H CB 2.122 31.830 29.762 -0.089 0.000 1.758 109 H HN 0.726 nan 8.280 nan 0.000 0.541 110 S N 2.137 117.587 115.700 -0.416 0.000 2.400 110 S HA -0.232 4.238 4.470 0.000 0.000 0.232 110 S C 1.920 176.492 174.600 -0.047 0.000 1.025 110 S CA 1.595 59.666 58.200 -0.216 0.000 0.993 110 S CB -0.468 62.576 63.200 -0.259 0.000 0.808 110 S HN 0.602 nan 8.310 nan 0.000 0.478 111 S N 2.145 117.926 115.700 0.134 0.000 2.474 111 S HA -0.016 4.454 4.470 0.000 0.000 0.235 111 S C 1.438 176.096 174.600 0.096 0.000 0.997 111 S CA 0.734 59.035 58.200 0.168 0.000 0.949 111 S CB -0.854 62.504 63.200 0.263 0.000 0.766 111 S HN 0.827 nan 8.310 nan 0.000 0.517 112 I N -2.361 118.259 120.570 0.084 0.000 4.081 112 I HA 0.429 4.599 4.170 0.000 0.000 0.333 112 I C 0.102 176.224 176.117 0.007 0.000 1.413 112 I CA -0.754 60.569 61.300 0.039 0.000 1.110 112 I CB -0.258 37.763 38.000 0.034 0.000 1.082 112 I HN -0.035 nan 8.210 nan 0.000 0.402 113 Q N 2.463 122.260 119.800 -0.005 0.000 2.260 113 Q HA 0.443 4.784 4.340 0.000 0.000 0.238 113 Q C -2.310 173.677 176.000 -0.021 0.000 0.948 113 Q CA -1.793 53.994 55.803 -0.027 0.000 0.895 113 Q CB 0.521 29.237 28.738 -0.036 0.000 1.218 113 Q HN 0.082 nan 8.270 nan 0.000 0.470 114 P HA -0.007 nan 4.420 nan 0.000 0.262 114 P C 0.486 177.776 177.300 -0.017 0.000 1.182 114 P CA 0.987 64.073 63.100 -0.022 0.000 0.761 114 P CB 0.224 31.905 31.700 -0.031 0.000 0.795 115 G N 3.077 111.871 108.800 -0.011 0.000 2.189 115 G HA2 -0.198 3.762 3.960 0.000 0.000 0.267 115 G HA3 -0.198 3.762 3.960 0.000 0.000 0.267 115 G C 0.895 175.788 174.900 -0.013 0.000 0.975 115 G CA 0.492 45.585 45.100 -0.011 0.000 0.644 115 G HN 1.058 nan 8.290 nan 0.000 0.537 116 G N -1.441 107.350 108.800 -0.014 0.000 2.203 116 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 116 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 116 G C 0.371 175.248 174.900 -0.039 0.000 1.012 116 G CA 1.351 46.440 45.100 -0.019 0.000 0.749 116 G HN 1.039 nan 8.290 nan 0.000 0.512 117 Q N -0.408 119.369 119.800 -0.038 0.000 2.249 117 Q HA 0.699 5.039 4.340 0.000 0.000 0.226 117 Q C 0.812 176.776 176.000 -0.060 0.000 0.983 117 Q CA 0.045 55.822 55.803 -0.044 0.000 0.930 117 Q CB 0.875 29.595 28.738 -0.030 0.000 1.193 117 Q HN 0.858 nan 8.270 nan 0.000 0.508 118 A N 2.762 125.545 122.820 -0.061 0.000 2.531 118 A HA 0.279 4.599 4.320 0.000 0.000 0.236 118 A C -1.875 175.683 177.584 -0.044 0.000 1.062 118 A CA -0.639 51.357 52.037 -0.068 0.000 0.760 118 A CB -0.763 18.202 19.000 -0.058 0.000 0.995 118 A HN 0.406 nan 8.150 nan 0.000 0.501 119 P HA 0.325 nan 4.420 nan 0.000 0.273 119 P C -0.167 177.139 177.300 0.010 0.000 1.250 119 P CA -0.098 62.998 63.100 -0.005 0.000 0.793 119 P CB 0.593 32.288 31.700 -0.007 0.000 1.011 120 V N -2.917 117.027 119.914 0.050 0.000 2.850 120 V HA 0.872 4.992 4.120 0.000 0.000 0.315 120 V C -0.079 176.026 176.094 0.017 0.000 1.064 120 V CA -0.456 61.861 62.300 0.028 0.000 0.979 120 V CB 1.177 33.018 31.823 0.031 0.000 1.039 120 V HN 0.783 nan 8.190 nan 0.000 0.452 121 S N 1.218 116.912 115.700 -0.010 0.000 2.757 121 S HA 0.749 5.219 4.470 0.000 0.000 0.285 121 S C 0.961 175.479 174.600 -0.137 0.000 1.196 121 S CA 0.158 58.336 58.200 -0.038 0.000 0.856 121 S CB 1.144 64.304 63.200 -0.067 0.000 1.212 121 S HN 1.722 nan 8.310 nan 0.000 0.516 122 A N 0.802 123.359 122.820 -0.438 0.000 1.930 122 A HA 0.359 4.679 4.320 0.000 0.000 0.217 122 A C 0.859 178.212 177.584 -0.386 0.000 1.175 122 A CA 1.376 52.893 52.037 -0.867 0.000 0.627 122 A CB -0.576 17.638 19.000 -1.310 0.000 0.815 122 A HN 0.674 nan 8.150 nan 0.000 0.443 123 S N -3.075 112.472 115.700 -0.255 0.000 2.627 123 S HA 0.606 5.076 4.470 0.000 0.000 0.283 123 S C -0.308 174.229 174.600 -0.106 0.000 1.127 123 S CA -0.092 58.017 58.200 -0.153 0.000 0.863 123 S CB 1.870 64.985 63.200 -0.142 0.000 1.121 123 S HN 0.748 nan 8.310 nan 0.000 0.479 124 A N 2.011 124.785 122.820 -0.076 0.000 3.091 124 A HA 0.556 4.876 4.320 0.000 0.000 0.264 124 A C -0.571 176.980 177.584 -0.055 0.000 1.673 124 A CA -0.068 51.934 52.037 -0.059 0.000 1.362 124 A CB -1.016 17.956 19.000 -0.046 0.000 1.137 124 A HN 0.586 nan 8.150 nan 0.000 0.617 125 L N 0.695 121.881 121.223 -0.061 0.000 2.381 125 L HA 0.328 4.668 4.340 0.000 0.000 0.274 125 L C 0.110 176.950 176.870 -0.050 0.000 0.988 125 L CA -0.721 54.087 54.840 -0.054 0.000 0.824 125 L CB 1.852 43.874 42.059 -0.062 0.000 1.263 125 L HN 0.543 nan 8.230 nan 0.000 0.410 126 N N 1.160 119.835 118.700 -0.041 0.000 2.454 126 N HA 0.119 4.859 4.740 0.000 0.000 0.254 126 N C 1.042 176.531 175.510 -0.034 0.000 1.228 126 N CA 0.490 53.518 53.050 -0.036 0.000 0.900 126 N CB 1.479 39.949 38.487 -0.029 0.000 1.089 126 N HN 0.781 nan 8.380 nan 0.000 0.449 127 A N 3.384 126.186 122.820 -0.031 0.000 2.070 127 A HA -0.134 4.186 4.320 0.000 0.000 0.220 127 A C 0.498 178.069 177.584 -0.021 0.000 1.159 127 A CA 0.727 52.747 52.037 -0.029 0.000 0.656 127 A CB -0.370 18.615 19.000 -0.024 0.000 0.800 127 A HN 0.928 nan 8.150 nan 0.000 0.453 128 N N -0.678 118.012 118.700 -0.017 0.000 2.727 128 N HA -0.134 4.606 4.740 0.000 0.000 0.249 128 N C 0.085 175.593 175.510 -0.005 0.000 1.048 128 N CA 1.484 54.527 53.050 -0.011 0.000 0.714 128 N CB -1.643 36.836 38.487 -0.013 0.000 0.959 128 N HN 0.658 nan 8.380 nan 0.000 0.544 129 T N -1.482 113.071 114.554 -0.002 0.000 2.590 129 T HA 0.677 5.027 4.350 0.000 0.000 0.282 129 T C -0.767 173.934 174.700 0.002 0.000 0.989 129 T CA -0.540 61.563 62.100 0.006 0.000 1.091 129 T CB 1.391 70.269 68.868 0.016 0.000 1.460 129 T HN 0.173 nan 8.240 nan 0.000 0.499 130 R N 0.254 120.756 120.500 0.003 0.000 2.803 130 R HA 0.708 5.048 4.340 0.000 0.000 0.276 130 R C -0.773 175.497 176.300 -0.051 0.000 0.978 130 R CA -0.665 55.422 56.100 -0.021 0.000 0.939 130 R CB 1.988 32.278 30.300 -0.017 0.000 1.179 130 R HN 0.593 nan 8.270 nan 0.000 0.472 131 T N -0.722 113.750 114.554 -0.137 0.000 2.905 131 T HA 0.473 4.823 4.350 0.000 0.000 0.283 131 T C -0.683 173.874 174.700 -0.239 0.000 1.031 131 T CA -0.547 61.356 62.100 -0.329 0.000 1.002 131 T CB 1.236 69.757 68.868 -0.578 0.000 1.200 131 T HN 0.420 nan 8.240 nan 0.000 0.560 132 S N 1.730 117.272 115.700 -0.262 0.000 2.433 132 S HA 0.624 5.094 4.470 0.000 0.000 0.310 132 S C -0.447 174.119 174.600 -0.057 0.000 1.097 132 S CA -0.685 57.481 58.200 -0.057 0.000 1.103 132 S CB 0.360 63.621 63.200 0.102 0.000 0.992 132 S HN 0.479 nan 8.310 nan 0.000 0.469 133 L N 2.579 123.757 121.223 -0.077 0.000 2.391 133 L HA 0.666 5.006 4.340 0.000 0.000 0.266 133 L C 0.227 177.083 176.870 -0.024 0.000 1.035 133 L CA -1.236 53.564 54.840 -0.068 0.000 0.877 133 L CB 0.947 42.916 42.059 -0.150 0.000 1.504 133 L HN 0.390 nan 8.230 nan 0.000 0.503 134 R N -0.048 120.439 120.500 -0.022 0.000 2.670 134 R HA 0.286 4.626 4.340 0.000 0.000 0.289 134 R C -1.321 174.967 176.300 -0.020 0.000 0.965 134 R CA -0.796 55.299 56.100 -0.008 0.000 0.899 134 R CB 1.918 32.221 30.300 0.006 0.000 1.173 134 R HN 0.629 nan 8.270 nan 0.000 0.456 135 D N 0.415 120.806 120.400 -0.015 0.000 2.447 135 D HA -0.075 4.565 4.640 0.000 0.000 0.265 135 D C 0.760 177.055 176.300 -0.009 0.000 1.250 135 D CA -0.422 53.568 54.000 -0.016 0.000 1.046 135 D CB 0.473 41.265 40.800 -0.014 0.000 1.095 135 D HN 0.658 nan 8.370 nan 0.000 0.555 136 E N -0.895 119.301 120.200 -0.008 0.000 2.333 136 E HA -0.191 4.159 4.350 0.000 0.000 0.198 136 E C 0.361 176.960 176.600 -0.003 0.000 1.007 136 E CA 0.689 57.087 56.400 -0.004 0.000 0.845 136 E CB -0.406 29.292 29.700 -0.004 0.000 0.766 136 E HN 0.295 nan 8.360 nan 0.000 0.507 137 N N 0.306 119.004 118.700 -0.003 0.000 2.235 137 N HA 0.090 4.830 4.740 0.000 0.000 0.209 137 N C 0.751 176.260 175.510 -0.001 0.000 1.122 137 N CA 0.729 53.777 53.050 -0.002 0.000 0.845 137 N CB 1.343 39.829 38.487 -0.002 0.000 1.004 137 N HN 0.419 nan 8.380 nan 0.000 0.499 138 G N 0.937 109.736 108.800 -0.001 0.000 2.159 138 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 138 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 138 G C -0.101 174.801 174.900 0.004 0.000 0.977 138 G CA -0.326 44.775 45.100 0.001 0.000 0.652 138 G HN 0.280 nan 8.290 nan 0.000 0.531 139 N N 0.846 119.548 118.700 0.004 0.000 2.524 139 N HA 0.574 5.314 4.740 0.000 0.000 0.283 139 N C 0.544 176.064 175.510 0.016 0.000 1.142 139 N CA 0.484 53.540 53.050 0.011 0.000 0.984 139 N CB 1.380 39.872 38.487 0.008 0.000 1.155 139 N HN 0.659 nan 8.380 nan 0.000 0.467 140 A N 1.990 124.830 122.820 0.032 0.000 2.488 140 A HA 0.428 4.748 4.320 0.000 0.000 0.249 140 A C 0.462 178.059 177.584 0.022 0.000 1.083 140 A CA -0.176 51.886 52.037 0.041 0.000 0.768 140 A CB -0.474 18.576 19.000 0.084 0.000 1.017 140 A HN 0.723 nan 8.150 nan 0.000 0.496 141 I N -0.379 120.190 120.570 -0.001 0.000 2.828 141 I HA 0.715 4.885 4.170 0.000 0.000 0.302 141 I C -0.477 175.616 176.117 -0.040 0.000 1.101 141 I CA -1.253 60.035 61.300 -0.020 0.000 1.031 141 I CB 1.997 39.976 38.000 -0.035 0.000 1.231 141 I HN 0.379 nan 8.210 nan 0.000 0.427 142 R N 3.371 123.847 120.500 -0.040 0.000 2.346 142 R HA 0.769 5.109 4.340 0.000 0.000 0.311 142 R C -1.216 175.043 176.300 -0.070 0.000 0.983 142 R CA -0.850 55.218 56.100 -0.052 0.000 0.880 142 R CB 2.033 32.316 30.300 -0.027 0.000 1.100 142 R HN 0.611 nan 8.270 nan 0.000 0.453 143 V N 2.333 122.187 119.914 -0.099 0.000 2.760 143 V HA 0.149 4.269 4.120 0.000 0.000 0.309 143 V C -0.466 175.591 176.094 -0.062 0.000 1.077 143 V CA -1.154 61.077 62.300 -0.116 0.000 0.910 143 V CB 2.611 34.278 31.823 -0.259 0.000 1.008 143 V HN 0.587 nan 8.190 nan 0.000 0.424 144 D N 2.667 123.061 120.400 -0.009 0.000 2.472 144 D HA 0.212 4.852 4.640 0.000 0.000 0.237 144 D C 0.715 177.064 176.300 0.081 0.000 1.141 144 D CA 0.384 54.399 54.000 0.025 0.000 0.875 144 D CB 0.940 41.758 40.800 0.030 0.000 1.192 144 D HN 0.809 nan 8.370 nan 0.000 0.450 145 T N -0.564 114.013 114.554 0.039 0.000 2.926 145 T HA 0.228 4.578 4.350 0.000 0.000 0.307 145 T C 0.414 175.123 174.700 0.016 0.000 1.059 145 T CA -0.691 61.429 62.100 0.034 0.000 1.122 145 T CB 0.479 69.343 68.868 -0.006 0.000 0.972 145 T HN 0.132 nan 8.240 nan 0.000 0.545 146 T N 3.116 117.649 114.554 -0.035 0.000 2.897 146 T HA 0.293 4.643 4.350 0.000 0.000 0.294 146 T C 0.580 175.236 174.700 -0.073 0.000 1.004 146 T CA -0.492 61.542 62.100 -0.110 0.000 1.106 146 T CB 0.579 69.306 68.868 -0.236 0.000 0.949 146 T HN 0.759 nan 8.240 nan 0.000 0.520 147 T N 6.717 121.231 114.554 -0.066 0.000 2.867 147 T HA 0.186 4.536 4.350 0.000 0.000 0.297 147 T C -1.811 172.856 174.700 -0.055 0.000 0.989 147 T CA -0.679 61.389 62.100 -0.052 0.000 1.159 147 T CB 0.203 69.043 68.868 -0.047 0.000 0.928 147 T HN 0.439 nan 8.240 nan 0.000 0.538 148 P HA 0.306 nan 4.420 nan 0.000 0.278 148 P C -0.531 176.745 177.300 -0.041 0.000 1.266 148 P CA -0.897 62.179 63.100 -0.041 0.000 0.807 148 P CB 1.050 32.729 31.700 -0.035 0.000 1.094 149 R N 0.569 121.049 120.500 -0.033 0.000 2.368 149 R HA 0.564 4.904 4.340 0.000 0.000 0.302 149 R C -0.309 175.972 176.300 -0.033 0.000 1.002 149 R CA -0.657 55.425 56.100 -0.031 0.000 0.929 149 R CB 0.655 30.942 30.300 -0.023 0.000 1.073 149 R HN 0.556 nan 8.270 nan 0.000 0.464 150 A N 5.405 128.202 122.820 -0.039 0.000 2.492 150 A HA 0.178 4.498 4.320 0.000 0.000 0.254 150 A C 0.134 177.706 177.584 -0.021 0.000 1.091 150 A CA -0.348 51.661 52.037 -0.047 0.000 0.768 150 A CB 0.093 19.061 19.000 -0.053 0.000 1.028 150 A HN 0.791 nan 8.150 nan 0.000 0.498 151 L N 2.815 124.037 121.223 -0.002 0.000 2.525 151 L HA 0.020 4.360 4.340 0.000 0.000 0.278 151 L C 0.757 177.634 176.870 0.011 0.000 1.218 151 L CA -0.037 54.815 54.840 0.019 0.000 0.878 151 L CB 0.240 42.341 42.059 0.070 0.000 1.127 151 L HN 0.658 nan 8.230 nan 0.000 0.492 152 E N 2.267 122.468 120.200 0.003 0.000 2.398 152 E HA -0.048 4.302 4.350 0.000 0.000 0.263 152 E C 0.832 177.430 176.600 -0.003 0.000 1.046 152 E CA -0.342 56.060 56.400 0.004 0.000 0.908 152 E CB 0.922 30.624 29.700 0.003 0.000 0.963 152 E HN 0.421 nan 8.360 nan 0.000 0.431 153 L N 3.099 124.332 121.223 0.015 0.000 2.043 153 L HA -0.257 4.083 4.340 0.000 0.000 0.212 153 L C 1.576 178.444 176.870 -0.004 0.000 1.075 153 L CA 2.488 57.339 54.840 0.019 0.000 0.752 153 L CB -0.671 41.434 42.059 0.077 0.000 0.891 153 L HN 0.584 nan 8.230 nan 0.000 0.432 154 D N -1.783 118.621 120.400 0.007 0.000 2.371 154 D HA -0.178 4.462 4.640 0.000 0.000 0.221 154 D C 1.582 177.876 176.300 -0.010 0.000 0.986 154 D CA 0.997 55.000 54.000 0.005 0.000 0.899 154 D CB -0.426 40.381 40.800 0.012 0.000 0.902 154 D HN 0.558 nan 8.370 nan 0.000 0.530 155 E N -0.369 119.817 120.200 -0.024 0.000 2.442 155 E HA 0.139 4.489 4.350 0.000 0.000 0.195 155 E C 1.874 178.437 176.600 -0.061 0.000 1.030 155 E CA -0.095 56.287 56.400 -0.030 0.000 0.869 155 E CB 0.160 29.847 29.700 -0.021 0.000 0.857 155 E HN 0.376 nan 8.360 nan 0.000 0.505 156 I N 1.438 121.939 120.570 -0.114 0.000 2.315 156 I HA -0.148 4.022 4.170 0.000 0.000 0.248 156 I C -0.845 175.204 176.117 -0.115 0.000 1.117 156 I CA 0.769 61.944 61.300 -0.207 0.000 1.404 156 I CB -0.975 36.733 38.000 -0.487 0.000 1.071 156 I HN 0.039 nan 8.210 nan 0.000 0.419 157 P HA -0.140 nan 4.420 nan 0.000 0.218 157 P C 1.638 178.942 177.300 0.006 0.000 1.148 157 P CA 1.594 64.692 63.100 -0.004 0.000 0.822 157 P CB -0.244 31.465 31.700 0.015 0.000 0.784 158 G N 0.018 108.816 108.800 -0.003 0.000 2.418 158 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 158 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 158 G C 1.421 176.334 174.900 0.022 0.000 1.158 158 G CA 0.492 45.597 45.100 0.008 0.000 0.771 158 G HN 0.138 nan 8.290 nan 0.000 0.545 159 I N 0.969 121.547 120.570 0.013 0.000 2.179 159 I HA -0.114 4.056 4.170 0.000 0.000 0.242 159 I C 3.009 179.230 176.117 0.173 0.000 1.088 159 I CA 0.705 62.039 61.300 0.057 0.000 1.357 159 I CB -1.226 36.768 38.000 -0.010 0.000 1.051 159 I HN 0.036 nan 8.210 nan 0.000 0.409 160 V N 1.511 121.496 119.914 0.117 0.000 2.332 160 V HA -0.307 3.813 4.120 0.000 0.000 0.248 160 V C 2.330 178.521 176.094 0.163 0.000 1.055 160 V CA 2.312 64.702 62.300 0.151 0.000 1.038 160 V CB -1.106 30.753 31.823 0.059 0.000 0.651 160 V HN 0.440 nan 8.190 nan 0.000 0.450 161 N N 0.293 119.052 118.700 0.098 0.000 2.166 161 N HA -0.179 4.561 4.740 0.000 0.000 0.186 161 N C 1.461 177.019 175.510 0.080 0.000 1.019 161 N CA 1.576 54.673 53.050 0.078 0.000 0.856 161 N CB -0.209 38.306 38.487 0.047 0.000 0.993 161 N HN 0.456 nan 8.380 nan 0.000 0.426 162 D N -0.582 119.855 120.400 0.062 0.000 2.117 162 D HA -0.117 4.523 4.640 0.000 0.000 0.198 162 D C 1.557 177.848 176.300 -0.015 0.000 0.982 162 D CA 0.808 54.805 54.000 -0.006 0.000 0.828 162 D CB -0.412 40.345 40.800 -0.071 0.000 0.967 162 D HN 0.303 nan 8.370 nan 0.000 0.464 163 F N 1.176 121.156 119.950 0.050 0.000 2.102 163 F HA -0.103 4.424 4.527 0.000 0.000 0.298 163 F C 2.562 178.387 175.800 0.041 0.000 1.105 163 F CA 1.031 59.061 58.000 0.050 0.000 1.239 163 F CB -0.278 38.746 39.000 0.040 0.000 0.991 163 F HN -0.140 nan 8.300 nan 0.000 0.474 164 R N 0.299 120.933 120.500 0.222 0.000 2.083 164 R HA -0.257 4.083 4.340 0.000 0.000 0.237 164 R C 2.264 178.621 176.300 0.096 0.000 1.137 164 R CA 2.001 58.184 56.100 0.139 0.000 0.951 164 R CB -0.457 29.905 30.300 0.103 0.000 0.851 164 R HN 0.235 nan 8.270 nan 0.000 0.434 165 Q N 0.257 120.101 119.800 0.074 0.000 2.084 165 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 165 Q C 1.806 177.832 176.000 0.043 0.000 0.978 165 Q CA 2.133 57.964 55.803 0.047 0.000 0.844 165 Q CB -0.295 28.466 28.738 0.039 0.000 0.898 165 Q HN 0.450 nan 8.270 nan 0.000 0.426 166 A N -0.707 122.143 122.820 0.049 0.000 1.933 166 A HA -0.110 4.211 4.320 0.000 0.000 0.218 166 A C 2.237 179.840 177.584 0.032 0.000 1.175 166 A CA 1.564 53.623 52.037 0.037 0.000 0.628 166 A CB -0.674 18.336 19.000 0.016 0.000 0.814 166 A HN 0.274 nan 8.150 nan 0.000 0.444 167 V N -0.287 119.672 119.914 0.074 0.000 2.379 167 V HA -0.197 3.924 4.120 0.000 0.000 0.245 167 V C 3.042 179.145 176.094 0.016 0.000 1.044 167 V CA 1.700 64.061 62.300 0.102 0.000 1.036 167 V CB -1.138 30.793 31.823 0.181 0.000 0.664 167 V HN 0.608 nan 8.190 nan 0.000 0.453 168 A N 0.700 123.512 122.820 -0.014 0.000 1.908 168 A HA -0.262 4.058 4.320 0.000 0.000 0.218 168 A C 2.044 179.553 177.584 -0.125 0.000 1.181 168 A CA 2.256 54.231 52.037 -0.104 0.000 0.627 168 A CB -0.700 18.270 19.000 -0.051 0.000 0.818 168 A HN 0.599 nan 8.150 nan 0.000 0.445 169 N N 0.440 119.111 118.700 -0.048 0.000 2.166 169 N HA -0.079 4.661 4.740 0.000 0.000 0.186 169 N C 1.858 177.363 175.510 -0.009 0.000 1.019 169 N CA 1.541 54.580 53.050 -0.019 0.000 0.856 169 N CB -0.677 37.826 38.487 0.026 0.000 0.993 169 N HN 0.479 nan 8.380 nan 0.000 0.426 170 A N 1.410 124.223 122.820 -0.011 0.000 1.908 170 A HA -0.183 4.137 4.320 0.000 0.000 0.218 170 A C 2.274 179.885 177.584 0.045 0.000 1.181 170 A CA 1.582 53.670 52.037 0.086 0.000 0.627 170 A CB -0.563 18.442 19.000 0.009 0.000 0.818 170 A HN 0.286 nan 8.150 nan 0.000 0.445 171 R N -0.169 120.128 120.500 -0.338 0.000 2.070 171 R HA -0.167 4.173 4.340 0.000 0.000 0.233 171 R C 2.074 178.180 176.300 -0.324 0.000 1.137 171 R CA 1.791 57.438 56.100 -0.755 0.000 0.945 171 R CB -0.356 29.086 30.300 -1.431 0.000 0.845 171 R HN 0.661 nan 8.270 nan 0.000 0.430 172 E N -0.109 119.960 120.200 -0.219 0.000 2.085 172 E HA -0.201 4.149 4.350 0.000 0.000 0.194 172 E C 1.717 178.286 176.600 -0.052 0.000 0.994 172 E CA 1.298 57.630 56.400 -0.114 0.000 0.801 172 E CB -0.122 29.534 29.700 -0.074 0.000 0.743 172 E HN 0.497 nan 8.360 nan 0.000 0.453 173 A N 0.109 122.924 122.820 -0.007 0.000 2.239 173 A HA 0.163 4.483 4.320 0.000 0.000 0.209 173 A C 1.721 179.231 177.584 -0.125 0.000 1.171 173 A CA 1.041 53.077 52.037 -0.001 0.000 0.768 173 A CB -0.259 18.813 19.000 0.120 0.000 0.790 173 A HN 0.366 nan 8.150 nan 0.000 0.478 174 G N -2.210 106.551 108.800 -0.064 0.000 2.141 174 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 174 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 174 G C -0.006 174.899 174.900 0.009 0.000 0.984 174 G CA -0.020 45.066 45.100 -0.024 0.000 0.660 174 G HN 0.295 nan 8.290 nan 0.000 0.525 175 F N 1.326 121.327 119.950 0.086 0.000 2.506 175 F HA 0.305 4.832 4.527 0.000 0.000 0.351 175 F C 1.635 177.589 175.800 0.257 0.000 1.136 175 F CA 0.360 58.419 58.000 0.098 0.000 1.298 175 F CB 0.565 39.563 39.000 -0.002 0.000 1.145 175 F HN -0.003 nan 8.300 nan 0.000 0.593 176 D N 1.519 122.143 120.400 0.372 0.000 2.213 176 D HA 0.092 4.732 4.640 0.000 0.000 0.205 176 D C 0.344 176.693 176.300 0.082 0.000 0.961 176 D CA 1.232 55.370 54.000 0.231 0.000 0.853 176 D CB 0.407 41.294 40.800 0.146 0.000 0.967 176 D HN 0.220 nan 8.370 nan 0.000 0.496 177 L N -0.546 120.727 121.223 0.082 0.000 2.600 177 L HA 0.431 4.771 4.340 0.000 0.000 0.257 177 L C -0.954 175.898 176.870 -0.031 0.000 1.048 177 L CA -0.961 53.827 54.840 -0.087 0.000 0.869 177 L CB 2.788 44.812 42.059 -0.058 0.000 1.482 177 L HN -0.385 nan 8.230 nan 0.000 0.408 178 V N 0.237 120.086 119.914 -0.108 0.000 2.769 178 V HA 0.424 4.544 4.120 0.000 0.000 0.312 178 V C -0.799 175.189 176.094 -0.176 0.000 1.061 178 V CA -0.514 61.713 62.300 -0.122 0.000 0.931 178 V CB 2.056 33.865 31.823 -0.022 0.000 1.010 178 V HN 0.741 nan 8.190 nan 0.000 0.433 179 E N 3.498 123.609 120.200 -0.148 0.000 2.155 179 E HA 0.492 4.842 4.350 0.000 0.000 0.264 179 E C -1.298 175.256 176.600 -0.076 0.000 0.886 179 E CA -0.625 55.697 56.400 -0.130 0.000 0.752 179 E CB 1.328 31.025 29.700 -0.005 0.000 1.133 179 E HN 0.602 nan 8.360 nan 0.000 0.414 180 L N 4.204 125.384 121.223 -0.071 0.000 2.360 180 L HA 0.124 4.464 4.340 0.000 0.000 0.276 180 L C 0.412 177.325 176.870 0.071 0.000 1.121 180 L CA -0.370 54.482 54.840 0.020 0.000 0.845 180 L CB 0.267 42.277 42.059 -0.082 0.000 1.143 180 L HN 0.520 nan 8.230 nan 0.000 0.452 181 H N 2.893 122.022 119.070 0.097 0.000 3.118 181 H HA 0.080 4.636 4.556 -0.000 0.000 0.266 181 H C 0.380 175.786 175.328 0.130 0.000 1.465 181 H CA -0.071 56.035 56.048 0.097 0.000 1.460 181 H CB 0.774 30.652 29.762 0.193 0.000 1.661 181 H HN 0.523 nan 8.280 nan 0.000 0.516 182 S N 2.962 118.810 115.700 0.247 0.000 2.573 182 S HA 0.562 5.032 4.470 0.000 0.000 0.244 182 S C 0.058 174.664 174.600 0.009 0.000 0.984 182 S CA 0.029 58.299 58.200 0.116 0.000 1.001 182 S CB -0.549 62.651 63.200 -0.000 0.000 0.788 182 S HN 0.736 nan 8.310 nan 0.000 0.456 183 A N -0.117 122.774 122.820 0.118 0.000 2.437 183 A HA 0.743 5.063 4.320 0.000 0.000 0.288 183 A C 0.033 177.676 177.584 0.097 0.000 1.201 183 A CA -0.548 51.362 52.037 -0.212 0.000 0.795 183 A CB 0.262 18.947 19.000 -0.525 0.000 1.359 183 A HN 0.687 nan 8.150 nan 0.000 0.435 184 H N -1.028 118.071 119.070 0.048 0.000 2.899 184 H HA -0.210 4.346 4.556 -0.000 0.000 0.282 184 H C 1.225 176.531 175.328 -0.036 0.000 1.198 184 H CA 1.085 57.231 56.048 0.163 0.000 1.140 184 H CB -1.346 28.638 29.762 0.370 0.000 1.317 184 H HN 2.281 nan 8.280 nan 0.000 0.375 185 G N -1.549 107.459 108.800 0.347 0.000 2.148 185 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 185 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 185 G C 0.028 174.801 174.900 -0.213 0.000 0.981 185 G CA 0.617 45.696 45.100 -0.036 0.000 0.670 185 G HN 0.521 nan 8.290 nan 0.000 0.528 186 Y N -1.350 119.059 120.300 0.183 0.000 2.314 186 Y HA 0.572 5.123 4.550 0.001 0.000 0.359 186 Y C 1.804 177.795 175.900 0.152 0.000 1.360 186 Y CA -0.435 57.729 58.100 0.106 0.000 1.697 186 Y CB -0.239 38.228 38.460 0.011 0.000 1.630 186 Y HN 0.028 nan 8.280 nan 0.000 0.583 187 L N 0.303 121.733 121.223 0.344 0.000 2.012 187 L HA -0.202 4.138 4.340 0.000 0.000 0.210 187 L C 1.827 178.894 176.870 0.328 0.000 1.073 187 L CA 1.715 56.719 54.840 0.274 0.000 0.748 187 L CB -0.931 41.225 42.059 0.161 0.000 0.891 187 L HN 0.686 nan 8.230 nan 0.000 0.431 188 L N -1.457 119.943 121.223 0.296 0.000 2.046 188 L HA -0.281 4.059 4.340 0.000 0.000 0.208 188 L C 2.619 179.669 176.870 0.300 0.000 1.077 188 L CA 1.770 56.744 54.840 0.224 0.000 0.747 188 L CB -0.863 41.265 42.059 0.115 0.000 0.896 188 L HN 0.487 nan 8.230 nan 0.000 0.432 189 H N -0.180 118.986 119.070 0.160 0.000 2.423 189 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 189 H C 2.290 177.690 175.328 0.121 0.000 1.075 189 H CA 1.060 57.180 56.048 0.120 0.000 1.342 189 H CB 0.374 30.183 29.762 0.079 0.000 1.395 189 H HN 0.424 nan 8.280 nan 0.000 0.530 190 Q N -0.351 119.534 119.800 0.142 0.000 2.124 190 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 190 Q C 1.846 177.846 176.000 -0.000 0.000 0.977 190 Q CA 1.612 57.420 55.803 0.008 0.000 0.850 190 Q CB -0.019 28.728 28.738 0.015 0.000 0.901 190 Q HN 0.434 nan 8.270 nan 0.000 0.429 191 F N 0.072 120.048 119.950 0.043 0.000 2.206 191 F HA -0.127 4.400 4.527 0.000 0.000 0.298 191 F C 1.886 177.732 175.800 0.076 0.000 1.090 191 F CA 0.895 58.932 58.000 0.062 0.000 1.323 191 F CB -0.132 38.917 39.000 0.083 0.000 1.028 191 F HN 0.017 nan 8.300 nan 0.000 0.492 192 L N -1.121 120.269 121.223 0.278 0.000 2.093 192 L HA -0.129 4.211 4.340 0.000 0.000 0.208 192 L C 1.305 178.263 176.870 0.146 0.000 1.085 192 L CA 0.672 55.648 54.840 0.227 0.000 0.755 192 L CB -0.462 41.768 42.059 0.286 0.000 0.904 192 L HN -0.015 nan 8.230 nan 0.000 0.435 193 S N -0.380 115.362 115.700 0.070 0.000 2.489 193 S HA 0.199 4.669 4.470 0.000 0.000 0.277 193 S C -1.539 173.049 174.600 -0.020 0.000 1.230 193 S CA -1.595 56.604 58.200 -0.002 0.000 1.053 193 S CB 1.074 64.190 63.200 -0.140 0.000 0.955 193 S HN -0.087 nan 8.310 nan 0.000 0.488 194 P HA -0.080 nan 4.420 nan 0.000 0.222 194 P C 1.489 178.765 177.300 -0.040 0.000 1.147 194 P CA 0.934 64.022 63.100 -0.021 0.000 0.790 194 P CB -0.194 31.500 31.700 -0.010 0.000 0.780 195 S N -0.358 115.315 115.700 -0.045 0.000 2.402 195 S HA -0.099 4.371 4.470 0.000 0.000 0.229 195 S C 1.819 176.376 174.600 -0.071 0.000 1.021 195 S CA 1.549 59.718 58.200 -0.051 0.000 0.974 195 S CB -1.285 61.886 63.200 -0.048 0.000 0.800 195 S HN 0.293 nan 8.310 nan 0.000 0.484 196 S N 0.094 115.738 115.700 -0.094 0.000 2.540 196 S HA 0.310 4.780 4.470 0.000 0.000 0.222 196 S C 0.190 174.700 174.600 -0.150 0.000 1.008 196 S CA -0.515 57.616 58.200 -0.116 0.000 0.939 196 S CB -0.284 62.837 63.200 -0.132 0.000 0.865 196 S HN 0.433 nan 8.310 nan 0.000 0.499 197 N N 2.007 120.625 118.700 -0.136 0.000 2.569 197 N HA 0.309 5.049 4.740 0.000 0.000 0.254 197 N C -0.576 174.871 175.510 -0.105 0.000 1.004 197 N CA -0.180 52.768 53.050 -0.170 0.000 0.904 197 N CB 1.386 39.778 38.487 -0.157 0.000 1.165 197 N HN 0.283 nan 8.380 nan 0.000 0.513 198 Q N 1.683 121.420 119.800 -0.105 0.000 2.175 198 Q HA 0.259 4.599 4.340 0.000 0.000 0.225 198 Q C -0.188 175.782 176.000 -0.051 0.000 0.837 198 Q CA -0.265 55.499 55.803 -0.065 0.000 1.032 198 Q CB 0.838 29.541 28.738 -0.059 0.000 1.137 198 Q HN 0.344 nan 8.270 nan 0.000 0.483 199 R N 0.618 121.085 120.500 -0.055 0.000 2.643 199 R HA 0.049 4.389 4.340 0.000 0.000 0.270 199 R C 1.122 177.429 176.300 0.011 0.000 1.061 199 R CA 0.746 56.837 56.100 -0.015 0.000 1.107 199 R CB 0.418 30.728 30.300 0.017 0.000 0.999 199 R HN 0.117 nan 8.270 nan 0.000 0.460 200 T N -3.181 111.387 114.554 0.022 0.000 3.085 200 T HA 0.034 4.384 4.350 0.000 0.000 0.264 200 T C 0.199 174.921 174.700 0.038 0.000 1.019 200 T CA -0.441 61.672 62.100 0.022 0.000 0.910 200 T CB -0.153 68.721 68.868 0.011 0.000 1.059 200 T HN 0.647 nan 8.240 nan 0.000 0.542 201 D N 1.298 121.741 120.400 0.071 0.000 2.496 201 D HA 0.061 4.701 4.640 0.000 0.000 0.283 201 D C 1.582 177.928 176.300 0.076 0.000 1.214 201 D CA -0.664 53.390 54.000 0.090 0.000 1.089 201 D CB 0.274 41.160 40.800 0.144 0.000 1.141 201 D HN 0.128 nan 8.370 nan 0.000 0.580 202 Q N -0.930 118.899 119.800 0.049 0.000 2.515 202 Q HA -0.121 4.219 4.340 0.000 0.000 0.212 202 Q C 0.402 176.261 176.000 -0.236 0.000 0.970 202 Q CA 0.955 56.697 55.803 -0.103 0.000 0.941 202 Q CB -0.475 28.157 28.738 -0.177 0.000 0.998 202 Q HN 0.625 nan 8.270 nan 0.000 0.518 203 Y N 0.408 120.767 120.300 0.097 0.000 2.485 203 Y HA 0.447 4.997 4.550 -0.000 0.000 0.260 203 Y C 1.134 177.128 175.900 0.158 0.000 1.173 203 Y CA 0.143 58.346 58.100 0.173 0.000 1.252 203 Y CB 1.009 39.651 38.460 0.302 0.000 1.123 203 Y HN 0.181 nan 8.280 nan 0.000 0.524 204 G N -1.831 107.064 108.800 0.158 0.000 2.680 204 G HA2 0.539 4.499 3.960 0.000 0.000 0.290 204 G HA3 0.539 4.499 3.960 0.000 0.000 0.290 204 G C 0.157 175.075 174.900 0.029 0.000 1.355 204 G CA -0.201 44.947 45.100 0.080 0.000 0.903 204 G HN 0.320 nan 8.290 nan 0.000 0.474 205 G N -0.012 108.793 108.800 0.009 0.000 3.299 205 G HA2 0.056 4.016 3.960 0.000 0.000 0.251 205 G HA3 0.056 4.016 3.960 0.000 0.000 0.251 205 G C 1.007 175.894 174.900 -0.023 0.000 1.741 205 G CA 0.747 45.841 45.100 -0.010 0.000 1.151 205 G HN 2.269 nan 8.290 nan 0.000 0.561 206 S N 0.446 116.123 115.700 -0.039 0.000 2.589 206 S HA 0.463 4.934 4.470 0.000 0.000 0.265 206 S C 1.487 176.034 174.600 -0.089 0.000 1.342 206 S CA 0.634 58.790 58.200 -0.073 0.000 1.005 206 S CB 1.709 64.854 63.200 -0.092 0.000 0.909 206 S HN 1.902 nan 8.310 nan 0.000 0.555 207 V N 1.443 121.265 119.914 -0.154 0.000 2.490 207 V HA -0.134 3.986 4.120 0.000 0.000 0.250 207 V C 2.283 178.236 176.094 -0.234 0.000 1.061 207 V CA 2.400 64.590 62.300 -0.184 0.000 1.064 207 V CB -1.182 30.486 31.823 -0.258 0.000 0.670 207 V HN 0.957 nan 8.190 nan 0.000 0.461 208 E N 0.545 120.536 120.200 -0.347 0.000 2.085 208 E HA -0.203 4.147 4.350 0.000 0.000 0.194 208 E C 2.045 178.625 176.600 -0.032 0.000 0.994 208 E CA 1.837 58.124 56.400 -0.187 0.000 0.801 208 E CB -0.306 29.299 29.700 -0.158 0.000 0.743 208 E HN 0.583 nan 8.360 nan 0.000 0.453 209 N N 0.211 118.878 118.700 -0.057 0.000 2.171 209 N HA -0.050 4.690 4.740 0.000 0.000 0.184 209 N C 1.542 177.083 175.510 0.051 0.000 1.021 209 N CA 0.843 53.867 53.050 -0.043 0.000 0.854 209 N CB -0.069 38.395 38.487 -0.039 0.000 0.994 209 N HN 0.084 nan 8.380 nan 0.000 0.426 210 R N 0.361 120.909 120.500 0.080 0.000 2.115 210 R HA 0.096 4.436 4.340 0.000 0.000 0.230 210 R C 1.710 178.132 176.300 0.203 0.000 1.111 210 R CA 1.135 57.334 56.100 0.165 0.000 0.976 210 R CB -0.158 30.211 30.300 0.114 0.000 0.870 210 R HN 0.151 nan 8.270 nan 0.000 0.445 211 A N 0.786 123.707 122.820 0.169 0.000 2.208 211 A HA -0.039 4.281 4.320 0.000 0.000 0.209 211 A C 1.953 179.615 177.584 0.130 0.000 1.161 211 A CA 0.252 52.398 52.037 0.183 0.000 0.782 211 A CB -0.299 18.876 19.000 0.292 0.000 0.816 211 A HN 0.180 nan 8.150 nan 0.000 0.477 212 R N -0.562 119.998 120.500 0.099 0.000 2.083 212 R HA -0.171 4.169 4.340 0.000 0.000 0.237 212 R C 1.987 178.339 176.300 0.087 0.000 1.137 212 R CA 1.876 57.991 56.100 0.025 0.000 0.951 212 R CB -0.402 29.776 30.300 -0.204 0.000 0.851 212 R HN 0.442 nan 8.270 nan 0.000 0.434 213 L N 0.488 121.808 121.223 0.162 0.000 1.989 213 L HA -0.142 4.198 4.340 0.000 0.000 0.211 213 L C 2.251 179.071 176.870 -0.084 0.000 1.071 213 L CA 1.678 56.525 54.840 0.012 0.000 0.749 213 L CB -0.798 41.041 42.059 -0.366 0.000 0.890 213 L HN 0.118 nan 8.230 nan 0.000 0.431 214 V N -0.552 119.323 119.914 -0.065 0.000 2.407 214 V HA -0.271 3.849 4.120 0.000 0.000 0.248 214 V C 2.469 178.504 176.094 -0.098 0.000 1.055 214 V CA 2.139 64.371 62.300 -0.112 0.000 1.049 214 V CB -0.220 31.569 31.823 -0.057 0.000 0.662 214 V HN 0.519 nan 8.190 nan 0.000 0.455 215 L N -0.470 120.730 121.223 -0.038 0.000 2.156 215 L HA -0.125 4.215 4.340 0.000 0.000 0.208 215 L C 2.552 179.401 176.870 -0.036 0.000 1.095 215 L CA 1.714 56.532 54.840 -0.036 0.000 0.770 215 L CB -0.588 41.464 42.059 -0.011 0.000 0.914 215 L HN 0.379 nan 8.230 nan 0.000 0.439 216 E N -0.278 119.910 120.200 -0.021 0.000 2.077 216 E HA -0.189 4.161 4.350 0.000 0.000 0.193 216 E C 2.286 178.862 176.600 -0.041 0.000 0.989 216 E CA 1.245 57.640 56.400 -0.008 0.000 0.800 216 E CB -0.014 29.708 29.700 0.037 0.000 0.746 216 E HN 0.256 nan 8.360 nan 0.000 0.452 217 V N 0.718 120.567 119.914 -0.110 0.000 2.295 217 V HA -0.234 3.886 4.120 0.000 0.000 0.246 217 V C 2.332 178.349 176.094 -0.128 0.000 1.049 217 V CA 1.297 63.491 62.300 -0.177 0.000 1.024 217 V CB -0.349 31.187 31.823 -0.478 0.000 0.648 217 V HN 0.137 nan 8.190 nan 0.000 0.447 218 V N 0.285 120.123 119.914 -0.126 0.000 2.287 218 V HA -0.295 3.825 4.120 0.000 0.000 0.248 218 V C 2.318 178.385 176.094 -0.045 0.000 1.053 218 V CA 2.338 64.586 62.300 -0.087 0.000 1.027 218 V CB -0.737 31.039 31.823 -0.079 0.000 0.646 218 V HN 0.567 nan 8.190 nan 0.000 0.447 219 D N 0.225 120.606 120.400 -0.032 0.000 2.117 219 D HA -0.127 4.513 4.640 0.000 0.000 0.197 219 D C 2.231 178.534 176.300 0.006 0.000 0.987 219 D CA 1.673 55.667 54.000 -0.011 0.000 0.829 219 D CB -0.338 40.458 40.800 -0.006 0.000 0.961 219 D HN 0.452 nan 8.370 nan 0.000 0.460 220 A N 0.833 123.659 122.820 0.010 0.000 1.902 220 A HA -0.147 4.173 4.320 0.000 0.000 0.217 220 A C 2.488 180.104 177.584 0.053 0.000 1.181 220 A CA 2.169 54.226 52.037 0.035 0.000 0.623 220 A CB -0.798 18.230 19.000 0.046 0.000 0.818 220 A HN 0.243 nan 8.150 nan 0.000 0.443 221 V N -3.205 116.738 119.914 0.047 0.000 2.591 221 V HA -0.178 3.942 4.120 0.000 0.000 0.249 221 V C 2.246 178.389 176.094 0.082 0.000 1.053 221 V CA 1.633 63.981 62.300 0.081 0.000 1.068 221 V CB -1.619 30.249 31.823 0.075 0.000 0.689 221 V HN 0.524 nan 8.190 nan 0.000 0.462 222 C N 1.194 120.515 119.300 0.034 0.000 2.429 222 C HA -0.125 4.335 4.460 0.000 0.000 0.277 222 C C 2.803 177.824 174.990 0.052 0.000 1.262 222 C CA 1.839 60.870 59.018 0.022 0.000 1.733 222 C CB -1.732 26.003 27.740 -0.009 0.000 2.010 222 C HN 0.802 nan 8.230 nan 0.000 0.483 223 N N 0.712 119.443 118.700 0.052 0.000 2.216 223 N HA -0.163 4.577 4.740 0.000 0.000 0.183 223 N C 1.781 177.341 175.510 0.083 0.000 1.017 223 N CA 1.406 54.489 53.050 0.056 0.000 0.861 223 N CB -0.169 38.342 38.487 0.041 0.000 0.986 223 N HN 0.495 nan 8.380 nan 0.000 0.428 224 E N -0.017 120.244 120.200 0.101 0.000 2.051 224 E HA -0.149 4.201 4.350 0.000 0.000 0.192 224 E C 1.201 177.909 176.600 0.181 0.000 0.991 224 E CA 1.356 57.824 56.400 0.112 0.000 0.799 224 E CB -0.257 29.508 29.700 0.107 0.000 0.748 224 E HN 0.450 nan 8.360 nan 0.000 0.449 225 W N -0.452 120.849 121.300 0.002 0.000 4.432 225 W HA 0.544 5.204 4.660 0.000 0.000 0.381 225 W C -0.163 176.352 176.519 -0.006 0.000 3.372 225 W CA 0.505 57.849 57.345 -0.001 0.000 1.285 225 W CB 0.012 29.471 29.460 -0.003 0.000 2.109 225 W HN -0.056 nan 8.180 nan 0.000 0.373 226 S N -0.933 114.822 115.700 0.092 0.000 2.537 226 S HA 0.508 4.978 4.470 0.000 0.000 0.271 226 S C 0.334 174.839 174.600 -0.159 0.000 1.148 226 S CA 0.021 58.183 58.200 -0.064 0.000 0.868 226 S CB 1.101 64.224 63.200 -0.129 0.000 1.115 226 S HN 0.562 nan 8.310 nan 0.000 0.461 227 A N 2.348 125.106 122.820 -0.103 0.000 1.978 227 A HA -0.105 4.215 4.320 0.000 0.000 0.220 227 A C 1.471 178.961 177.584 -0.158 0.000 1.170 227 A CA 2.260 54.232 52.037 -0.109 0.000 0.636 227 A CB -0.819 18.138 19.000 -0.072 0.000 0.810 227 A HN 0.951 nan 8.150 nan 0.000 0.448 228 D N -1.431 118.863 120.400 -0.177 0.000 2.352 228 D HA -0.067 4.574 4.640 0.000 0.000 0.232 228 D C 1.244 177.370 176.300 -0.290 0.000 1.055 228 D CA 0.282 54.172 54.000 -0.184 0.000 0.891 228 D CB -0.232 40.485 40.800 -0.138 0.000 0.897 228 D HN 0.319 nan 8.370 nan 0.000 0.529 229 R N -0.082 120.156 120.500 -0.438 0.000 2.437 229 R HA 0.235 4.575 4.340 0.000 0.000 0.257 229 R C -0.043 175.985 176.300 -0.453 0.000 0.927 229 R CA -0.271 55.435 56.100 -0.657 0.000 1.078 229 R CB 1.035 30.447 30.300 -1.480 0.000 1.161 229 R HN 0.186 nan 8.270 nan 0.000 0.529 230 I N 0.677 121.050 120.570 -0.327 0.000 2.362 230 I HA 0.396 4.567 4.170 0.000 0.000 0.289 230 I C 0.626 176.498 176.117 -0.409 0.000 0.994 230 I CA -0.833 60.294 61.300 -0.288 0.000 1.158 230 I CB 1.199 39.090 38.000 -0.183 0.000 1.315 230 I HN -0.067 nan 8.210 nan 0.000 0.451 231 G N 6.006 114.416 108.800 -0.650 0.000 2.511 231 G HA2 0.807 4.767 3.960 0.000 0.000 0.318 231 G HA3 0.807 4.767 3.960 0.000 0.000 0.318 231 G C -1.327 173.235 174.900 -0.564 0.000 1.210 231 G CA -0.555 43.849 45.100 -1.160 0.000 0.969 231 G HN 0.525 nan 8.290 nan 0.000 0.484 232 I N -0.253 120.094 120.570 -0.372 0.000 2.619 232 I HA 0.580 4.750 4.170 0.000 0.000 0.292 232 I C -0.636 175.449 176.117 -0.054 0.000 1.100 232 I CA -1.102 60.100 61.300 -0.163 0.000 1.043 232 I CB 2.117 40.027 38.000 -0.149 0.000 1.239 232 I HN 0.469 nan 8.210 nan 0.000 0.420 233 R N 6.762 127.212 120.500 -0.083 0.000 2.338 233 R HA 0.723 5.063 4.340 0.000 0.000 0.317 233 R C -1.374 174.811 176.300 -0.193 0.000 0.968 233 R CA -0.537 55.460 56.100 -0.173 0.000 0.849 233 R CB 1.555 31.621 30.300 -0.390 0.000 1.128 233 R HN 0.516 nan 8.270 nan 0.000 0.448 234 V N 0.661 120.449 119.914 -0.211 0.000 3.001 234 V HA 0.686 4.806 4.120 0.000 0.000 0.314 234 V C -0.428 175.483 176.094 -0.304 0.000 1.099 234 V CA -0.743 61.416 62.300 -0.235 0.000 0.989 234 V CB 2.134 33.873 31.823 -0.141 0.000 1.040 234 V HN 0.832 nan 8.190 nan 0.000 0.434 235 S N 0.759 116.188 115.700 -0.452 0.000 2.235 235 S HA 0.491 4.962 4.470 0.000 0.000 0.152 235 S C -2.071 172.338 174.600 -0.319 0.000 1.649 235 S CA -0.673 57.195 58.200 -0.554 0.000 1.277 235 S CB 1.116 63.568 63.200 -1.245 0.000 1.299 235 S HN 0.783 nan 8.310 nan 0.000 0.388 236 P HA 0.334 nan 4.420 nan 0.000 0.261 236 P C -0.318 177.056 177.300 0.122 0.000 1.268 236 P CA 0.036 63.171 63.100 0.057 0.000 0.833 236 P CB 0.238 31.978 31.700 0.067 0.000 1.231 237 I N 0.223 120.904 120.570 0.185 0.000 2.418 237 I HA 0.560 4.730 4.170 0.000 0.000 0.287 237 I C 0.952 177.267 176.117 0.329 0.000 1.008 237 I CA -0.200 61.164 61.300 0.105 0.000 1.104 237 I CB 0.657 38.553 38.000 -0.173 0.000 1.264 237 I HN 0.154 nan 8.210 nan 0.000 0.438 238 G N 5.194 114.123 108.800 0.216 0.000 2.549 238 G HA2 -0.097 3.863 3.960 0.000 0.000 0.404 238 G HA3 -0.097 3.863 3.960 0.000 0.000 0.404 238 G C -0.698 174.307 174.900 0.175 0.000 1.292 238 G CA -0.884 44.306 45.100 0.150 0.000 0.935 238 G HN 0.563 nan 8.290 nan 0.000 0.512 239 T N 0.525 115.028 114.554 -0.086 0.000 2.829 239 T HA 0.687 5.037 4.350 0.000 0.000 0.280 239 T C -1.063 173.457 174.700 -0.300 0.000 0.999 239 T CA -0.034 62.051 62.100 -0.025 0.000 0.983 239 T CB 1.096 69.937 68.868 -0.045 0.000 0.968 239 T HN 0.579 nan 8.240 nan 0.000 0.446 240 F N 1.676 121.699 119.950 0.121 0.000 2.536 240 F HA 0.369 4.896 4.527 -0.000 0.000 0.322 240 F C 0.766 176.602 175.800 0.060 0.000 1.144 240 F CA -0.951 57.121 58.000 0.120 0.000 0.924 240 F CB 1.697 40.846 39.000 0.248 0.000 1.181 240 F HN 0.543 nan 8.300 nan 0.000 0.438 241 Q N 3.343 123.231 119.800 0.147 0.000 2.423 241 Q HA -0.336 4.004 4.340 0.000 0.000 0.332 241 Q C 0.048 176.069 176.000 0.035 0.000 1.355 241 Q CA 0.775 56.622 55.803 0.072 0.000 0.947 241 Q CB -1.068 27.698 28.738 0.048 0.000 1.189 241 Q HN 0.873 nan 8.270 nan 0.000 0.418 242 N N -3.366 115.350 118.700 0.026 0.000 2.936 242 N HA -0.165 4.575 4.740 0.000 0.000 0.236 242 N C -0.537 174.971 175.510 -0.004 0.000 0.930 242 N CA 1.243 54.295 53.050 0.003 0.000 0.966 242 N CB -1.058 37.424 38.487 -0.009 0.000 1.090 242 N HN 0.267 nan 8.380 nan 0.000 0.592 243 V N 2.520 122.441 119.914 0.012 0.000 2.348 243 V HA 0.198 4.318 4.120 0.000 0.000 0.270 243 V C 0.583 176.699 176.094 0.036 0.000 1.037 243 V CA -0.762 61.508 62.300 -0.051 0.000 0.872 243 V CB 1.360 33.059 31.823 -0.206 0.000 1.002 243 V HN 0.226 nan 8.190 nan 0.000 0.464 244 D N 3.843 124.255 120.400 0.019 0.000 2.451 244 D HA 0.128 4.768 4.640 0.000 0.000 0.259 244 D C 0.356 176.709 176.300 0.089 0.000 1.201 244 D CA -0.716 53.330 54.000 0.076 0.000 1.028 244 D CB 0.692 41.515 40.800 0.038 0.000 1.095 244 D HN 0.263 nan 8.370 nan 0.000 0.539 245 N N -0.921 117.857 118.700 0.130 0.000 2.238 245 N HA 0.291 5.031 4.740 0.000 0.000 0.222 245 N C 0.545 176.100 175.510 0.075 0.000 1.133 245 N CA 0.469 53.605 53.050 0.143 0.000 0.854 245 N CB 0.675 39.280 38.487 0.196 0.000 1.041 245 N HN 0.760 nan 8.380 nan 0.000 0.510 246 G N 2.219 111.044 108.800 0.042 0.000 2.782 246 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 246 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 246 G C -2.018 172.890 174.900 0.013 0.000 1.372 246 G CA -0.510 44.602 45.100 0.020 0.000 0.862 246 G HN 0.084 nan 8.290 nan 0.000 0.547 247 P HA 0.101 nan 4.420 nan 0.000 0.245 247 P C 0.484 177.782 177.300 -0.004 0.000 1.206 247 P CA 0.849 63.948 63.100 -0.003 0.000 0.781 247 P CB 0.007 31.704 31.700 -0.005 0.000 0.994 248 N N 0.062 118.763 118.700 0.001 0.000 2.610 248 N HA 0.033 4.773 4.740 0.000 0.000 0.307 248 N C 1.133 176.648 175.510 0.008 0.000 1.813 248 N CA -0.255 52.796 53.050 0.002 0.000 0.901 248 N CB 0.320 38.808 38.487 0.002 0.000 1.354 248 N HN 0.193 nan 8.380 nan 0.000 0.491 249 E N 0.616 120.814 120.200 -0.004 0.000 2.077 249 E HA -0.286 4.064 4.350 0.000 0.000 0.193 249 E C 1.441 178.028 176.600 -0.022 0.000 0.989 249 E CA 1.089 57.489 56.400 -0.001 0.000 0.800 249 E CB 0.076 29.770 29.700 -0.010 0.000 0.746 249 E HN 0.518 nan 8.360 nan 0.000 0.452 250 E N 1.099 121.258 120.200 -0.068 0.000 2.028 250 E HA -0.183 4.167 4.350 0.000 0.000 0.191 250 E C 2.167 178.824 176.600 0.095 0.000 0.988 250 E CA 1.193 57.561 56.400 -0.053 0.000 0.799 250 E CB -0.215 29.426 29.700 -0.098 0.000 0.755 250 E HN 0.354 nan 8.360 nan 0.000 0.447 251 A N 1.167 124.029 122.820 0.070 0.000 1.908 251 A HA -0.226 4.094 4.320 0.000 0.000 0.218 251 A C 1.827 179.486 177.584 0.126 0.000 1.181 251 A CA 2.004 54.097 52.037 0.094 0.000 0.627 251 A CB -0.607 18.427 19.000 0.057 0.000 0.818 251 A HN 0.304 nan 8.150 nan 0.000 0.445 252 D N -0.137 120.325 120.400 0.103 0.000 2.144 252 D HA 0.017 4.657 4.640 0.000 0.000 0.200 252 D C 2.214 178.627 176.300 0.188 0.000 0.978 252 D CA 1.349 55.429 54.000 0.134 0.000 0.833 252 D CB -0.389 40.464 40.800 0.088 0.000 0.961 252 D HN 0.424 nan 8.370 nan 0.000 0.470 253 A N 0.607 123.522 122.820 0.158 0.000 1.902 253 A HA -0.108 4.212 4.320 0.000 0.000 0.217 253 A C 2.330 180.008 177.584 0.156 0.000 1.181 253 A CA 0.887 53.026 52.037 0.170 0.000 0.623 253 A CB -0.739 18.395 19.000 0.225 0.000 0.818 253 A HN 0.210 nan 8.150 nan 0.000 0.443 254 L N -2.038 119.290 121.223 0.176 0.000 2.141 254 L HA -0.161 4.179 4.340 0.000 0.000 0.209 254 L C 2.567 179.491 176.870 0.090 0.000 1.094 254 L CA 1.535 56.440 54.840 0.109 0.000 0.763 254 L CB -0.663 41.465 42.059 0.115 0.000 0.908 254 L HN 0.613 nan 8.230 nan 0.000 0.437 255 Y N 0.954 121.280 120.300 0.044 0.000 2.097 255 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 255 Y C 2.410 178.329 175.900 0.030 0.000 1.152 255 Y CA 1.870 59.990 58.100 0.034 0.000 1.136 255 Y CB -0.296 38.184 38.460 0.032 0.000 0.975 255 Y HN 0.049 nan 8.280 nan 0.000 0.498 256 L N 0.486 121.696 121.223 -0.023 0.000 2.046 256 L HA -0.193 4.147 4.340 0.000 0.000 0.208 256 L C 2.218 179.001 176.870 -0.145 0.000 1.077 256 L CA 1.899 56.674 54.840 -0.108 0.000 0.747 256 L CB -0.834 41.259 42.059 0.056 0.000 0.896 256 L HN 0.406 nan 8.230 nan 0.000 0.432 257 I N -0.653 119.868 120.570 -0.081 0.000 2.252 257 I HA -0.260 3.910 4.170 0.000 0.000 0.245 257 I C 2.395 178.494 176.117 -0.030 0.000 1.102 257 I CA 1.280 62.541 61.300 -0.065 0.000 1.385 257 I CB -0.399 37.556 38.000 -0.075 0.000 1.064 257 I HN 0.349 nan 8.210 nan 0.000 0.414 258 E N 0.512 120.660 120.200 -0.086 0.000 2.077 258 E HA -0.221 4.129 4.350 0.000 0.000 0.193 258 E C 2.096 178.626 176.600 -0.118 0.000 0.989 258 E CA 0.989 57.339 56.400 -0.084 0.000 0.800 258 E CB -0.017 29.629 29.700 -0.089 0.000 0.746 258 E HN 0.424 nan 8.360 nan 0.000 0.452 259 E N 0.690 120.741 120.200 -0.249 0.000 2.072 259 E HA -0.135 4.215 4.350 0.000 0.000 0.191 259 E C 2.319 178.865 176.600 -0.091 0.000 0.985 259 E CA 0.609 56.876 56.400 -0.222 0.000 0.801 259 E CB -0.201 29.277 29.700 -0.371 0.000 0.750 259 E HN 0.301 nan 8.360 nan 0.000 0.452 260 L N 0.643 121.836 121.223 -0.050 0.000 2.079 260 L HA -0.182 4.158 4.340 0.000 0.000 0.210 260 L C 2.552 179.496 176.870 0.123 0.000 1.081 260 L CA 1.189 56.053 54.840 0.041 0.000 0.752 260 L CB -0.581 41.511 42.059 0.054 0.000 0.896 260 L HN 0.059 nan 8.230 nan 0.000 0.433 261 A N 0.180 123.087 122.820 0.144 0.000 1.978 261 A HA -0.235 4.085 4.320 0.000 0.000 0.220 261 A C 2.284 179.869 177.584 0.002 0.000 1.170 261 A CA 1.723 53.787 52.037 0.046 0.000 0.636 261 A CB -0.380 18.622 19.000 0.003 0.000 0.810 261 A HN 0.369 nan 8.150 nan 0.000 0.448 262 K N -0.927 119.474 120.400 0.002 0.000 2.209 262 K HA -0.118 4.202 4.320 0.000 0.000 0.204 262 K C 1.911 178.499 176.600 -0.020 0.000 1.048 262 K CA 1.360 57.640 56.287 -0.012 0.000 0.940 262 K CB -0.098 32.389 32.500 -0.021 0.000 0.729 262 K HN 0.240 nan 8.250 nan 0.000 0.451 263 R N -0.337 120.154 120.500 -0.015 0.000 2.275 263 R HA 0.047 4.387 4.340 0.000 0.000 0.199 263 R C 0.904 177.184 176.300 -0.033 0.000 0.989 263 R CA 0.713 56.800 56.100 -0.020 0.000 1.016 263 R CB -0.010 30.281 30.300 -0.015 0.000 0.918 263 R HN 0.354 nan 8.270 nan 0.000 0.473 264 G N 1.594 110.364 108.800 -0.049 0.000 2.221 264 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 264 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 264 G C 0.301 175.158 174.900 -0.072 0.000 1.041 264 G CA 0.456 45.506 45.100 -0.083 0.000 0.807 264 G HN 0.462 nan 8.290 nan 0.000 0.502 265 I N -2.955 117.599 120.570 -0.026 0.000 3.004 265 I HA 0.631 4.801 4.170 0.000 0.000 0.287 265 I C 1.609 177.741 176.117 0.024 0.000 1.144 265 I CA -0.204 61.092 61.300 -0.007 0.000 1.353 265 I CB 0.530 38.543 38.000 0.021 0.000 1.417 265 I HN 0.154 nan 8.210 nan 0.000 0.602 266 A N 3.506 126.310 122.820 -0.025 0.000 1.902 266 A HA 0.003 4.323 4.320 0.000 0.000 0.217 266 A C 0.657 178.390 177.584 0.248 0.000 1.181 266 A CA 1.810 53.871 52.037 0.040 0.000 0.623 266 A CB -0.618 18.370 19.000 -0.021 0.000 0.818 266 A HN 0.963 nan 8.150 nan 0.000 0.443 267 Y N -4.519 115.885 120.300 0.172 0.000 2.624 267 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 267 Y C -1.549 174.372 175.900 0.035 0.000 1.155 267 Y CA -2.439 55.778 58.100 0.195 0.000 1.046 267 Y CB 0.604 39.112 38.460 0.081 0.000 1.316 267 Y HN 0.104 nan 8.280 nan 0.000 0.457 268 L N 3.474 124.761 121.223 0.106 0.000 2.319 268 L HA 0.512 4.852 4.340 0.000 0.000 0.281 268 L C -1.389 175.509 176.870 0.048 0.000 1.005 268 L CA -0.348 54.342 54.840 -0.250 0.000 0.828 268 L CB 1.071 42.504 42.059 -1.045 0.000 1.227 268 L HN 0.938 nan 8.230 nan 0.000 0.415 269 H N 6.097 125.184 119.070 0.029 0.000 2.595 269 H HA 0.508 5.064 4.556 -0.000 0.000 0.313 269 H C -1.072 174.210 175.328 -0.077 0.000 1.023 269 H CA -0.931 55.103 56.048 -0.024 0.000 1.218 269 H CB 0.979 30.779 29.762 0.065 0.000 1.403 269 H HN 0.613 nan 8.280 nan 0.000 0.477 270 M N 4.192 123.885 119.600 0.155 0.000 2.061 270 M HA 0.116 4.596 4.480 0.000 0.000 0.346 270 M C -0.024 176.292 176.300 0.027 0.000 1.112 270 M CA -0.480 54.862 55.300 0.070 0.000 1.021 270 M CB 1.657 34.358 32.600 0.167 0.000 1.530 270 M HN 0.412 nan 8.290 nan 0.000 0.437 271 S N 2.644 118.303 115.700 -0.068 0.000 2.416 271 S HA 0.167 4.637 4.470 0.000 0.000 0.287 271 S C 0.790 175.469 174.600 0.133 0.000 1.139 271 S CA -0.398 57.810 58.200 0.013 0.000 1.058 271 S CB 0.340 63.550 63.200 0.018 0.000 0.967 271 S HN 0.752 nan 8.310 nan 0.000 0.495 272 E N 2.753 123.014 120.200 0.101 0.000 2.250 272 E HA 0.071 4.421 4.350 0.000 0.000 0.192 272 E C 0.599 177.388 176.600 0.315 0.000 0.986 272 E CA 0.309 56.691 56.400 -0.031 0.000 0.849 272 E CB 0.407 29.802 29.700 -0.508 0.000 0.797 272 E HN 0.593 nan 8.360 nan 0.000 0.482 273 T N 0.457 115.222 114.554 0.351 0.000 2.853 273 T HA 0.152 4.502 4.350 0.000 0.000 0.311 273 T C -1.755 173.105 174.700 0.267 0.000 1.307 273 T CA -1.015 61.226 62.100 0.235 0.000 1.019 273 T CB 1.486 70.402 68.868 0.079 0.000 1.264 273 T HN 0.051 nan 8.240 nan 0.000 0.497 274 D N 1.848 122.224 120.400 -0.040 0.000 2.447 274 D HA 0.247 4.887 4.640 0.000 0.000 0.265 274 D C 1.639 177.965 176.300 0.043 0.000 1.250 274 D CA -0.599 53.425 54.000 0.039 0.000 1.046 274 D CB 0.131 40.882 40.800 -0.082 0.000 1.095 274 D HN 0.495 nan 8.370 nan 0.000 0.555 275 L N -0.667 120.595 121.223 0.065 0.000 2.275 275 L HA -0.037 4.303 4.340 0.000 0.000 0.215 275 L C 2.294 179.199 176.870 0.057 0.000 1.119 275 L CA 1.294 56.185 54.840 0.086 0.000 0.790 275 L CB -0.550 41.584 42.059 0.125 0.000 0.919 275 L HN 0.544 nan 8.230 nan 0.000 0.443 276 A N -0.175 122.660 122.820 0.024 0.000 2.208 276 A HA 0.388 4.708 4.320 0.000 0.000 0.209 276 A C 1.245 178.825 177.584 -0.008 0.000 1.161 276 A CA 0.760 52.803 52.037 0.010 0.000 0.782 276 A CB -0.362 18.636 19.000 -0.004 0.000 0.816 276 A HN 0.468 nan 8.150 nan 0.000 0.477 277 G N -2.986 105.803 108.800 -0.018 0.000 2.661 277 G HA2 0.480 4.440 3.960 0.000 0.000 0.685 277 G HA3 0.480 4.440 3.960 0.000 0.000 0.685 277 G C 0.019 174.891 174.900 -0.046 0.000 1.298 277 G CA -0.485 44.604 45.100 -0.018 0.000 0.855 277 G HN 2.011 nan 8.290 nan 0.000 0.560 278 G N -1.565 107.220 108.800 -0.025 0.000 2.441 278 G HA2 0.813 4.773 3.960 0.000 0.000 0.294 278 G HA3 0.813 4.773 3.960 0.000 0.000 0.294 278 G C -0.547 174.359 174.900 0.010 0.000 1.393 278 G CA 0.583 45.668 45.100 -0.025 0.000 0.796 278 G HN 1.871 nan 8.290 nan 0.000 0.494 279 K N 0.832 121.244 120.400 0.020 0.000 2.401 279 K HA 0.545 4.866 4.320 0.000 0.000 0.278 279 K C -2.043 174.608 176.600 0.084 0.000 1.018 279 K CA -0.951 55.358 56.287 0.037 0.000 0.981 279 K CB 0.450 32.965 32.500 0.024 0.000 0.933 279 K HN 0.653 nan 8.250 nan 0.000 0.477 280 P HA 0.118 nan 4.420 nan 0.000 0.274 280 P C -0.596 176.847 177.300 0.239 0.000 1.231 280 P CA -0.594 62.576 63.100 0.116 0.000 0.790 280 P CB 0.184 31.915 31.700 0.051 0.000 0.951 281 Y N 0.413 120.750 120.300 0.061 0.000 2.610 281 Y HA 0.041 4.591 4.550 0.001 0.000 0.332 281 Y C 1.682 177.647 175.900 0.109 0.000 1.201 281 Y CA -0.374 57.799 58.100 0.122 0.000 1.465 281 Y CB -0.219 38.373 38.460 0.220 0.000 1.283 281 Y HN 0.320 nan 8.280 nan 0.000 0.563 282 S N 1.949 117.789 115.700 0.232 0.000 2.580 282 S HA 0.147 4.617 4.470 0.000 0.000 0.274 282 S C 0.881 175.594 174.600 0.189 0.000 1.329 282 S CA -0.693 57.607 58.200 0.166 0.000 1.036 282 S CB 1.014 64.283 63.200 0.114 0.000 0.919 282 S HN 0.726 nan 8.310 nan 0.000 0.515 283 E N 1.583 121.857 120.200 0.124 0.000 2.153 283 E HA -0.154 4.196 4.350 0.000 0.000 0.194 283 E C 2.276 178.927 176.600 0.085 0.000 0.988 283 E CA 1.190 57.649 56.400 0.098 0.000 0.811 283 E CB -0.409 29.329 29.700 0.063 0.000 0.746 283 E HN 0.852 nan 8.360 nan 0.000 0.466 284 A N 1.177 124.052 122.820 0.090 0.000 1.877 284 A HA -0.202 4.118 4.320 0.000 0.000 0.216 284 A C 1.963 179.608 177.584 0.101 0.000 1.186 284 A CA 1.162 53.247 52.037 0.080 0.000 0.620 284 A CB -0.710 18.336 19.000 0.077 0.000 0.822 284 A HN 0.329 nan 8.150 nan 0.000 0.443 285 F N 0.883 120.827 119.950 -0.011 0.000 2.102 285 F HA -0.151 4.377 4.527 0.001 0.000 0.298 285 F C 2.390 178.180 175.800 -0.018 0.000 1.105 285 F CA 1.789 59.761 58.000 -0.047 0.000 1.239 285 F CB -0.322 38.598 39.000 -0.133 0.000 0.991 285 F HN 0.125 nan 8.300 nan 0.000 0.474 286 R N -0.029 120.436 120.500 -0.058 0.000 2.091 286 R HA -0.218 4.122 4.340 0.000 0.000 0.238 286 R C 2.179 178.401 176.300 -0.131 0.000 1.136 286 R CA 2.016 58.056 56.100 -0.100 0.000 0.959 286 R CB -0.681 29.661 30.300 0.069 0.000 0.856 286 R HN 0.471 nan 8.270 nan 0.000 0.437 287 Q N 0.404 120.162 119.800 -0.069 0.000 2.119 287 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 287 Q C 1.892 177.838 176.000 -0.090 0.000 0.972 287 Q CA 1.221 56.992 55.803 -0.054 0.000 0.847 287 Q CB 0.071 28.800 28.738 -0.014 0.000 0.903 287 Q HN 0.296 nan 8.270 nan 0.000 0.433 288 K N -0.036 120.286 120.400 -0.129 0.000 2.097 288 K HA -0.092 4.228 4.320 0.000 0.000 0.205 288 K C 2.032 178.506 176.600 -0.210 0.000 1.050 288 K CA 1.086 57.291 56.287 -0.135 0.000 0.938 288 K CB 0.035 32.479 32.500 -0.093 0.000 0.718 288 K HN 0.023 nan 8.250 nan 0.000 0.442 289 V N 1.377 121.071 119.914 -0.367 0.000 2.343 289 V HA -0.214 3.906 4.120 0.000 0.000 0.247 289 V C 2.328 178.335 176.094 -0.144 0.000 1.051 289 V CA 1.492 63.605 62.300 -0.313 0.000 1.036 289 V CB -0.413 31.151 31.823 -0.432 0.000 0.654 289 V HN 0.250 nan 8.190 nan 0.000 0.451 290 R N 0.260 120.693 120.500 -0.112 0.000 2.091 290 R HA -0.161 4.179 4.340 0.000 0.000 0.238 290 R C 2.215 178.471 176.300 -0.073 0.000 1.136 290 R CA 1.520 57.587 56.100 -0.055 0.000 0.959 290 R CB -0.590 29.689 30.300 -0.034 0.000 0.856 290 R HN 0.646 nan 8.270 nan 0.000 0.437 291 E N -0.265 119.895 120.200 -0.066 0.000 2.160 291 E HA -0.175 4.175 4.350 0.000 0.000 0.195 291 E C 1.943 178.491 176.600 -0.086 0.000 0.991 291 E CA 1.102 57.478 56.400 -0.040 0.000 0.810 291 E CB 0.001 29.688 29.700 -0.023 0.000 0.742 291 E HN 0.268 nan 8.360 nan 0.000 0.466 292 R N -1.080 119.341 120.500 -0.132 0.000 2.265 292 R HA 0.134 4.474 4.340 0.000 0.000 0.194 292 R C -0.082 176.045 176.300 -0.289 0.000 0.931 292 R CA -0.030 55.981 56.100 -0.149 0.000 1.032 292 R CB 0.476 30.735 30.300 -0.068 0.000 0.980 292 R HN -0.028 nan 8.270 nan 0.000 0.497 293 F N 0.293 119.933 119.950 -0.516 0.000 2.507 293 F HA 0.312 4.839 4.527 -0.000 0.000 0.325 293 F C 0.350 175.817 175.800 -0.555 0.000 1.116 293 F CA -0.973 56.743 58.000 -0.474 0.000 0.930 293 F CB 1.282 40.145 39.000 -0.227 0.000 1.146 293 F HN -0.027 nan 8.300 nan 0.000 0.447 294 H N 3.626 122.255 119.070 -0.735 0.000 2.672 294 H HA 0.333 4.889 4.556 0.000 0.000 0.277 294 H C 0.771 175.809 175.328 -0.482 0.000 1.074 294 H CA 0.323 56.102 56.048 -0.449 0.000 1.173 294 H CB 0.528 30.098 29.762 -0.319 0.000 1.558 294 H HN 0.674 nan 8.280 nan 0.000 0.539 295 G N 0.367 108.705 108.800 -0.770 0.000 2.795 295 G HA2 0.379 4.339 3.960 0.000 0.000 0.267 295 G HA3 0.379 4.339 3.960 0.000 0.000 0.267 295 G C -0.423 174.578 174.900 0.168 0.000 1.362 295 G CA -0.472 44.485 45.100 -0.239 0.000 1.048 295 G HN 0.029 nan 8.290 nan 0.000 0.547 296 V N 0.428 120.497 119.914 0.259 0.000 2.655 296 V HA 0.198 4.318 4.120 0.000 0.000 0.300 296 V C 0.102 176.345 176.094 0.248 0.000 1.044 296 V CA 0.408 62.829 62.300 0.201 0.000 1.095 296 V CB 0.835 32.743 31.823 0.143 0.000 0.952 296 V HN 0.345 nan 8.190 nan 0.000 0.485 297 I N 6.068 126.686 120.570 0.080 0.000 2.362 297 I HA 0.464 4.634 4.170 0.000 0.000 0.289 297 I C -0.401 175.620 176.117 -0.161 0.000 0.994 297 I CA -0.293 60.997 61.300 -0.017 0.000 1.158 297 I CB 1.548 39.545 38.000 -0.005 0.000 1.315 297 I HN 0.415 nan 8.210 nan 0.000 0.451 298 I N 5.226 125.656 120.570 -0.234 0.000 2.377 298 I HA 0.489 4.659 4.170 0.000 0.000 0.293 298 I C 0.655 176.596 176.117 -0.293 0.000 0.987 298 I CA -0.390 60.651 61.300 -0.431 0.000 1.185 298 I CB 1.730 39.280 38.000 -0.750 0.000 1.341 298 I HN 0.588 nan 8.210 nan 0.000 0.455 299 G N 4.070 112.628 108.800 -0.403 0.000 2.410 299 G HA2 0.821 4.781 3.960 0.000 0.000 0.330 299 G HA3 0.821 4.781 3.960 0.000 0.000 0.330 299 G C -1.137 173.429 174.900 -0.557 0.000 1.142 299 G CA -0.474 44.418 45.100 -0.346 0.000 0.902 299 G HN 0.816 nan 8.290 nan 0.000 0.491 300 A N -0.565 122.142 122.820 -0.189 0.000 2.594 300 A HA 0.966 5.286 4.320 0.000 0.000 0.295 300 A C -0.110 177.586 177.584 0.188 0.000 1.071 300 A CA -0.060 51.926 52.037 -0.084 0.000 0.685 300 A CB 1.591 20.639 19.000 0.080 0.000 1.285 300 A HN 2.536 nan 8.150 nan 0.000 0.405 301 G N -0.159 108.788 108.800 0.245 0.000 2.673 301 G HA2 0.568 4.528 3.960 0.000 0.000 0.566 301 G HA3 0.568 4.528 3.960 0.000 0.000 0.566 301 G C 0.601 175.617 174.900 0.193 0.000 1.170 301 G CA 0.865 46.090 45.100 0.209 0.000 1.242 301 G HN 2.630 nan 8.290 nan 0.000 0.568 302 A N 0.299 123.227 122.820 0.181 0.000 2.832 302 A HA -0.194 4.126 4.320 0.000 0.000 0.280 302 A C 0.657 178.331 177.584 0.150 0.000 1.464 302 A CA 1.623 53.748 52.037 0.148 0.000 0.804 302 A CB -2.181 16.868 19.000 0.081 0.000 1.020 302 A HN 2.030 nan 8.150 nan 0.000 0.563 303 Y N 0.918 121.238 120.300 0.034 0.000 2.497 303 Y HA 0.369 4.919 4.550 0.001 0.000 0.334 303 Y C 1.673 177.717 175.900 0.240 0.000 1.199 303 Y CA 1.237 59.362 58.100 0.042 0.000 1.425 303 Y CB 0.598 38.955 38.460 -0.171 0.000 1.291 303 Y HN 0.622 nan 8.280 nan 0.000 0.562 304 T N -1.227 113.515 114.554 0.314 0.000 2.944 304 T HA 0.590 4.940 4.350 0.000 0.000 0.284 304 T C 1.143 176.069 174.700 0.377 0.000 1.010 304 T CA -0.439 61.839 62.100 0.298 0.000 1.025 304 T CB 1.582 70.528 68.868 0.131 0.000 1.079 304 T HN 0.702 nan 8.240 nan 0.000 0.516 305 A N 0.612 123.581 122.820 0.249 0.000 1.940 305 A HA 0.037 4.357 4.320 0.000 0.000 0.219 305 A C 2.555 180.229 177.584 0.149 0.000 1.176 305 A CA 2.340 54.501 52.037 0.206 0.000 0.631 305 A CB -1.826 17.215 19.000 0.069 0.000 0.814 305 A HN 1.177 nan 8.150 nan 0.000 0.446 306 E N 0.199 120.463 120.200 0.108 0.000 2.051 306 E HA -0.255 4.095 4.350 0.000 0.000 0.192 306 E C 2.077 178.718 176.600 0.068 0.000 0.991 306 E CA 1.944 58.388 56.400 0.072 0.000 0.799 306 E CB -0.671 29.058 29.700 0.049 0.000 0.748 306 E HN 0.780 nan 8.360 nan 0.000 0.449 307 K N -0.259 120.185 120.400 0.072 0.000 2.057 307 K HA 0.020 4.341 4.320 0.000 0.000 0.207 307 K C 2.509 179.179 176.600 0.117 0.000 1.049 307 K CA 1.148 57.451 56.287 0.026 0.000 0.931 307 K CB -0.352 32.078 32.500 -0.117 0.000 0.714 307 K HN 0.330 nan 8.250 nan 0.000 0.440 308 A N 1.659 124.623 122.820 0.240 0.000 1.883 308 A HA -0.184 4.136 4.320 0.000 0.000 0.217 308 A C 1.947 179.564 177.584 0.055 0.000 1.186 308 A CA 1.650 53.802 52.037 0.191 0.000 0.624 308 A CB -0.498 18.584 19.000 0.137 0.000 0.822 308 A HN 0.365 nan 8.150 nan 0.000 0.444 309 E N -0.177 120.047 120.200 0.041 0.000 2.077 309 E HA -0.222 4.128 4.350 0.000 0.000 0.193 309 E C 1.715 178.322 176.600 0.011 0.000 0.989 309 E CA 1.542 57.944 56.400 0.004 0.000 0.800 309 E CB -0.453 29.257 29.700 0.017 0.000 0.746 309 E HN 0.738 nan 8.360 nan 0.000 0.452 310 D N 0.510 120.926 120.400 0.027 0.000 2.092 310 D HA -0.140 4.500 4.640 0.000 0.000 0.193 310 D C 2.087 178.399 176.300 0.019 0.000 0.994 310 D CA 1.105 55.117 54.000 0.020 0.000 0.828 310 D CB -0.078 40.732 40.800 0.017 0.000 0.963 310 D HN 0.076 nan 8.370 nan 0.000 0.450 311 L N -0.132 121.111 121.223 0.033 0.000 2.179 311 L HA 0.020 4.360 4.340 0.000 0.000 0.208 311 L C 2.469 179.342 176.870 0.006 0.000 1.096 311 L CA 0.308 55.169 54.840 0.034 0.000 0.779 311 L CB -0.214 41.891 42.059 0.078 0.000 0.922 311 L HN 0.161 nan 8.230 nan 0.000 0.443 312 I N -0.037 120.523 120.570 -0.017 0.000 2.252 312 I HA -0.183 3.987 4.170 0.000 0.000 0.245 312 I C 2.609 178.707 176.117 -0.031 0.000 1.102 312 I CA 1.431 62.702 61.300 -0.049 0.000 1.385 312 I CB -0.771 37.174 38.000 -0.090 0.000 1.064 312 I HN 0.253 nan 8.210 nan 0.000 0.414 313 G N 0.779 109.568 108.800 -0.018 0.000 2.422 313 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 313 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 313 G C 1.670 176.568 174.900 -0.003 0.000 1.146 313 G CA 0.432 45.526 45.100 -0.009 0.000 0.769 313 G HN 0.320 nan 8.290 nan 0.000 0.547 314 K N -0.001 120.400 120.400 0.001 0.000 2.504 314 K HA 0.176 4.496 4.320 0.000 0.000 0.195 314 K C 1.650 178.251 176.600 0.002 0.000 1.036 314 K CA 0.394 56.684 56.287 0.005 0.000 0.984 314 K CB 0.025 32.532 32.500 0.012 0.000 0.788 314 K HN 0.349 nan 8.250 nan 0.000 0.488 315 G N 1.030 109.827 108.800 -0.005 0.000 2.143 315 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 315 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 315 G C 0.592 175.488 174.900 -0.006 0.000 0.991 315 G CA 0.173 45.268 45.100 -0.008 0.000 0.689 315 G HN 0.260 nan 8.290 nan 0.000 0.522 316 L N -0.310 120.911 121.223 -0.003 0.000 2.354 316 L HA 0.453 4.793 4.340 0.000 0.000 0.212 316 L C 1.633 178.500 176.870 -0.004 0.000 1.091 316 L CA 1.031 55.873 54.840 0.003 0.000 0.828 316 L CB -0.072 42.001 42.059 0.022 0.000 0.973 316 L HN 0.607 nan 8.230 nan 0.000 0.461 317 I N -5.645 114.912 120.570 -0.023 0.000 3.174 317 I HA 0.393 4.564 4.170 0.000 0.000 0.313 317 I C -0.518 175.539 176.117 -0.101 0.000 1.155 317 I CA -0.775 60.487 61.300 -0.062 0.000 0.977 317 I CB 2.161 40.111 38.000 -0.083 0.000 1.248 317 I HN -0.216 nan 8.210 nan 0.000 0.453 318 D N 1.529 121.837 120.400 -0.154 0.000 2.422 318 D HA 0.393 5.033 4.640 0.000 0.000 0.218 318 D C 0.437 176.548 176.300 -0.316 0.000 1.047 318 D CA 0.571 54.463 54.000 -0.180 0.000 0.885 318 D CB 1.556 42.280 40.800 -0.127 0.000 1.035 318 D HN 0.678 nan 8.370 nan 0.000 0.502 319 A N 0.295 122.832 122.820 -0.472 0.000 2.609 319 A HA 0.605 4.925 4.320 0.000 0.000 0.291 319 A C -1.469 175.643 177.584 -0.788 0.000 1.096 319 A CA -0.508 51.061 52.037 -0.780 0.000 0.684 319 A CB 1.855 19.990 19.000 -1.441 0.000 1.282 319 A HN -0.105 nan 8.150 nan 0.000 0.412 320 V N 0.431 119.827 119.914 -0.863 0.000 2.656 320 V HA 0.715 4.835 4.120 0.000 0.000 0.307 320 V C 0.255 175.847 176.094 -0.837 0.000 1.051 320 V CA -0.204 61.518 62.300 -0.963 0.000 0.893 320 V CB 1.708 32.849 31.823 -1.136 0.000 0.999 320 V HN 1.528 nan 8.190 nan 0.000 0.426 321 A N 4.747 127.145 122.820 -0.703 0.000 2.260 321 A HA 0.834 5.154 4.320 0.000 0.000 0.308 321 A C -0.950 176.425 177.584 -0.348 0.000 1.254 321 A CA -0.198 51.644 52.037 -0.323 0.000 0.874 321 A CB 0.071 18.999 19.000 -0.120 0.000 1.153 321 A HN 0.591 nan 8.150 nan 0.000 0.527 322 F N 2.057 122.063 119.950 0.093 0.000 2.420 322 F HA 0.526 5.054 4.527 0.000 0.000 0.342 322 F C 1.328 177.226 175.800 0.163 0.000 1.113 322 F CA 0.486 58.556 58.000 0.117 0.000 1.059 322 F CB 2.025 41.082 39.000 0.094 0.000 1.128 322 F HN 0.670 nan 8.300 nan 0.000 0.475 323 G N 2.559 111.516 108.800 0.262 0.000 2.680 323 G HA2 0.011 3.971 3.960 0.000 0.000 0.224 323 G HA3 0.011 3.971 3.960 0.000 0.000 0.224 323 G C 1.461 176.403 174.900 0.070 0.000 1.454 323 G CA -0.159 45.029 45.100 0.146 0.000 0.900 323 G HN 0.532 nan 8.290 nan 0.000 0.570 324 R N 0.537 121.049 120.500 0.021 0.000 2.120 324 R HA -0.020 4.320 4.340 0.000 0.000 0.234 324 R C 2.062 178.334 176.300 -0.045 0.000 1.123 324 R CA 1.366 57.420 56.100 -0.077 0.000 0.975 324 R CB -0.129 30.198 30.300 0.045 0.000 0.866 324 R HN 0.257 nan 8.270 nan 0.000 0.446 325 D N -0.458 119.944 120.400 0.004 0.000 2.178 325 D HA -0.167 4.473 4.640 0.000 0.000 0.201 325 D C 1.405 177.586 176.300 -0.199 0.000 0.980 325 D CA 1.210 55.142 54.000 -0.114 0.000 0.842 325 D CB -0.081 40.605 40.800 -0.190 0.000 0.948 325 D HN 0.215 nan 8.370 nan 0.000 0.472 326 Y N 0.904 121.153 120.300 -0.086 0.000 2.337 326 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 326 Y C 2.291 178.074 175.900 -0.196 0.000 1.123 326 Y CA 0.119 58.149 58.100 -0.117 0.000 1.201 326 Y CB -0.227 38.208 38.460 -0.041 0.000 1.011 326 Y HN -0.064 nan 8.280 nan 0.000 0.545 327 I N -0.793 119.738 120.570 -0.065 0.000 2.151 327 I HA -0.376 3.794 4.170 0.000 0.000 0.243 327 I C 2.306 178.099 176.117 -0.541 0.000 1.080 327 I CA 1.723 62.914 61.300 -0.182 0.000 1.339 327 I CB -0.496 37.306 38.000 -0.329 0.000 1.039 327 I HN 0.177 nan 8.210 nan 0.000 0.409 328 A N -0.500 121.927 122.820 -0.655 0.000 2.195 328 A HA 0.100 4.420 4.320 0.000 0.000 0.210 328 A C 0.630 177.882 177.584 -0.553 0.000 1.165 328 A CA 0.291 51.633 52.037 -1.158 0.000 0.806 328 A CB -0.062 18.634 19.000 -0.506 0.000 0.847 328 A HN 0.395 nan 8.150 nan 0.000 0.482 329 N N 0.283 118.787 118.700 -0.326 0.000 2.648 329 N HA 0.183 4.923 4.740 0.000 0.000 0.261 329 N C -2.599 172.820 175.510 -0.153 0.000 1.138 329 N CA -1.036 51.890 53.050 -0.206 0.000 0.804 329 N CB 1.962 40.297 38.487 -0.255 0.000 1.237 329 N HN 0.046 nan 8.380 nan 0.000 0.532 330 P HA -0.117 nan 4.420 nan 0.000 0.218 330 P C 0.292 177.614 177.300 0.037 0.000 1.149 330 P CA 1.417 64.522 63.100 0.008 0.000 0.817 330 P CB 0.202 31.898 31.700 -0.007 0.000 0.785 331 D N -0.377 120.004 120.400 -0.032 0.000 2.706 331 D HA 0.017 4.657 4.640 0.000 0.000 0.236 331 D C 1.458 177.690 176.300 -0.114 0.000 1.231 331 D CA -0.613 53.366 54.000 -0.036 0.000 0.828 331 D CB -0.619 40.160 40.800 -0.036 0.000 1.015 331 D HN -0.036 nan 8.370 nan 0.000 0.484 332 L N 0.341 121.410 121.223 -0.256 0.000 2.081 332 L HA -0.227 4.113 4.340 0.000 0.000 0.212 332 L C 1.969 178.708 176.870 -0.218 0.000 1.080 332 L CA 1.484 56.078 54.840 -0.410 0.000 0.754 332 L CB -0.371 41.119 42.059 -0.949 0.000 0.893 332 L HN 0.050 nan 8.230 nan 0.000 0.433 333 V N -0.110 119.767 119.914 -0.063 0.000 2.255 333 V HA -0.359 3.761 4.120 0.000 0.000 0.247 333 V C 2.770 178.880 176.094 0.026 0.000 1.051 333 V CA 1.935 64.299 62.300 0.107 0.000 1.018 333 V CB -1.413 30.522 31.823 0.186 0.000 0.641 333 V HN 0.635 nan 8.190 nan 0.000 0.445 334 A N -0.354 122.447 122.820 -0.032 0.000 1.933 334 A HA -0.233 4.088 4.320 0.000 0.000 0.218 334 A C 2.355 179.874 177.584 -0.109 0.000 1.175 334 A CA 1.918 53.906 52.037 -0.082 0.000 0.628 334 A CB -0.503 18.471 19.000 -0.044 0.000 0.814 334 A HN 0.535 nan 8.150 nan 0.000 0.444 335 R N -0.545 119.892 120.500 -0.104 0.000 2.081 335 R HA -0.016 4.324 4.340 0.000 0.000 0.235 335 R C 2.060 178.301 176.300 -0.099 0.000 1.131 335 R CA 1.452 57.486 56.100 -0.110 0.000 0.960 335 R CB -0.502 29.719 30.300 -0.132 0.000 0.856 335 R HN 0.506 nan 8.270 nan 0.000 0.436 336 L N 0.404 121.581 121.223 -0.076 0.000 2.083 336 L HA -0.202 4.138 4.340 0.000 0.000 0.209 336 L C 2.728 179.601 176.870 0.005 0.000 1.083 336 L CA 1.355 56.208 54.840 0.023 0.000 0.752 336 L CB -0.451 41.679 42.059 0.118 0.000 0.899 336 L HN 0.298 nan 8.230 nan 0.000 0.433 337 Q N 0.535 120.158 119.800 -0.294 0.000 2.119 337 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 337 Q C 1.782 177.568 176.000 -0.357 0.000 0.972 337 Q CA 1.435 56.752 55.803 -0.809 0.000 0.847 337 Q CB 0.236 28.346 28.738 -1.047 0.000 0.903 337 Q HN 0.397 nan 8.270 nan 0.000 0.433 338 K N -0.331 119.946 120.400 -0.205 0.000 2.374 338 K HA 0.057 4.378 4.320 0.000 0.000 0.196 338 K C -0.359 176.199 176.600 -0.070 0.000 1.023 338 K CA 0.029 56.246 56.287 -0.116 0.000 1.103 338 K CB 0.741 33.192 32.500 -0.081 0.000 0.848 338 K HN -0.036 nan 8.250 nan 0.000 0.528 339 K N -0.460 119.903 120.400 -0.062 0.000 3.117 339 K HA -0.179 4.141 4.320 0.000 0.000 0.269 339 K C -0.381 176.196 176.600 -0.037 0.000 1.098 339 K CA 0.843 57.109 56.287 -0.034 0.000 0.785 339 K CB -2.671 29.818 32.500 -0.018 0.000 1.242 339 K HN 0.339 nan 8.250 nan 0.000 0.491 340 A N 0.746 123.535 122.820 -0.052 0.000 2.304 340 A HA 0.362 4.683 4.320 0.000 0.000 0.271 340 A C 0.562 178.115 177.584 -0.053 0.000 1.091 340 A CA -0.385 51.621 52.037 -0.051 0.000 0.812 340 A CB 0.395 19.355 19.000 -0.066 0.000 1.056 340 A HN 0.276 nan 8.150 nan 0.000 0.489 341 E N 0.252 120.426 120.200 -0.044 0.000 2.418 341 E HA 0.212 4.562 4.350 0.000 0.000 0.261 341 E C -0.681 175.888 176.600 -0.052 0.000 1.070 341 E CA 0.164 56.541 56.400 -0.039 0.000 0.931 341 E CB 0.386 30.071 29.700 -0.025 0.000 0.954 341 E HN 0.479 nan 8.360 nan 0.000 0.439 342 L N 2.240 123.434 121.223 -0.048 0.000 2.360 342 L HA 0.251 4.591 4.340 0.000 0.000 0.271 342 L C 0.500 177.360 176.870 -0.016 0.000 1.057 342 L CA -1.045 53.760 54.840 -0.057 0.000 0.803 342 L CB 0.669 42.683 42.059 -0.076 0.000 1.207 342 L HN 0.416 nan 8.230 nan 0.000 0.445 343 N N 1.767 120.468 118.700 0.002 0.000 2.441 343 N HA 0.151 4.891 4.740 0.000 0.000 0.251 343 N C -2.294 173.275 175.510 0.098 0.000 1.242 343 N CA -0.862 52.233 53.050 0.075 0.000 0.898 343 N CB 0.087 38.677 38.487 0.172 0.000 1.100 343 N HN 0.323 nan 8.380 nan 0.000 0.443 344 P HA 0.087 nan 4.420 nan 0.000 0.271 344 P C -0.475 176.968 177.300 0.238 0.000 1.218 344 P CA -0.042 63.136 63.100 0.130 0.000 0.780 344 P CB 0.616 32.371 31.700 0.093 0.000 0.901 345 Q N 1.506 121.431 119.800 0.208 0.000 2.299 345 Q HA 0.313 4.653 4.340 0.000 0.000 0.246 345 Q C 0.110 176.250 176.000 0.233 0.000 0.935 345 Q CA -0.117 55.868 55.803 0.304 0.000 0.887 345 Q CB 0.955 29.863 28.738 0.285 0.000 1.223 345 Q HN 0.285 nan 8.270 nan 0.000 0.439 346 R N 2.654 123.332 120.500 0.297 0.000 2.587 346 R HA 0.188 4.528 4.340 0.000 0.000 0.283 346 R C -1.914 174.250 176.300 -0.227 0.000 1.472 346 R CA -1.606 54.531 56.100 0.061 0.000 1.578 346 R CB 0.774 31.116 30.300 0.069 0.000 1.130 346 R HN 0.462 nan 8.270 nan 0.000 0.602 347 P HA -0.227 nan 4.420 nan 0.000 0.222 347 P C 0.772 177.596 177.300 -0.794 0.000 1.147 347 P CA 1.138 63.307 63.100 -1.552 0.000 0.790 347 P CB 0.253 31.397 31.700 -0.927 0.000 0.780 348 E N 0.663 120.660 120.200 -0.338 0.000 2.265 348 E HA -0.122 4.228 4.350 0.000 0.000 0.196 348 E C 1.006 177.576 176.600 -0.051 0.000 0.996 348 E CA 1.480 57.799 56.400 -0.135 0.000 0.832 348 E CB -0.703 28.953 29.700 -0.073 0.000 0.756 348 E HN 0.293 nan 8.360 nan 0.000 0.491 349 S N -0.697 114.983 115.700 -0.033 0.000 2.602 349 S HA 0.176 4.646 4.470 0.000 0.000 0.240 349 S C 0.978 175.707 174.600 0.216 0.000 0.992 349 S CA -0.693 57.558 58.200 0.085 0.000 0.971 349 S CB -0.208 63.044 63.200 0.086 0.000 0.855 349 S HN 0.051 nan 8.310 nan 0.000 0.481 350 F N 1.927 121.856 119.950 -0.035 0.000 2.095 350 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 350 F C 0.532 176.124 175.800 -0.347 0.000 1.104 350 F CA -0.069 57.790 58.000 -0.235 0.000 1.232 350 F CB -0.911 37.829 39.000 -0.434 0.000 0.987 350 F HN 0.276 nan 8.300 nan 0.000 0.475 351 Y N -0.517 119.922 120.300 0.232 0.000 2.335 351 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 351 Y C 0.825 176.756 175.900 0.052 0.000 0.977 351 Y CA -0.748 57.427 58.100 0.124 0.000 1.114 351 Y CB 0.964 39.515 38.460 0.151 0.000 1.182 351 Y HN 0.291 nan 8.280 nan 0.000 0.463 352 G N 1.079 109.961 108.800 0.138 0.000 2.782 352 G HA2 0.327 4.287 3.960 0.000 0.000 0.228 352 G HA3 0.327 4.287 3.960 0.000 0.000 0.228 352 G C 0.235 175.120 174.900 -0.025 0.000 1.372 352 G CA -0.222 44.904 45.100 0.045 0.000 0.862 352 G HN 1.801 nan 8.290 nan 0.000 0.547 353 G N -1.745 107.037 108.800 -0.031 0.000 2.498 353 G HA2 0.496 4.457 3.960 0.000 0.000 0.245 353 G HA3 0.496 4.457 3.960 0.000 0.000 0.245 353 G C 1.272 176.119 174.900 -0.089 0.000 1.204 353 G CA 1.221 46.296 45.100 -0.042 0.000 0.933 353 G HN 2.799 nan 8.290 nan 0.000 0.574 354 G N -2.661 106.096 108.800 -0.072 0.000 3.214 354 G HA2 0.744 4.704 3.960 0.000 0.000 0.188 354 G HA3 0.744 4.704 3.960 0.000 0.000 0.188 354 G C 1.285 176.185 174.900 0.000 0.000 1.126 354 G CA 1.391 46.455 45.100 -0.060 0.000 0.796 354 G HN 1.955 nan 8.290 nan 0.000 0.631 355 A N -0.681 122.178 122.820 0.065 0.000 1.978 355 A HA 0.087 4.407 4.320 0.000 0.000 0.220 355 A C 1.236 178.894 177.584 0.124 0.000 1.170 355 A CA 1.686 53.808 52.037 0.141 0.000 0.636 355 A CB -0.596 18.461 19.000 0.095 0.000 0.810 355 A HN 0.562 nan 8.150 nan 0.000 0.448 356 E N -0.560 119.675 120.200 0.058 0.000 2.366 356 E HA 0.326 4.676 4.350 0.000 0.000 0.266 356 E C 1.009 177.636 176.600 0.045 0.000 1.015 356 E CA 0.485 56.898 56.400 0.022 0.000 0.906 356 E CB -0.087 29.611 29.700 -0.003 0.000 0.979 356 E HN 0.727 nan 8.360 nan 0.000 0.443 357 G N 3.501 112.292 108.800 -0.015 0.000 2.153 357 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 357 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 357 G C -0.063 175.055 174.900 0.362 0.000 0.994 357 G CA 0.701 45.830 45.100 0.049 0.000 0.698 357 G HN 0.665 nan 8.290 nan 0.000 0.521 358 Y N -0.227 120.150 120.300 0.128 0.000 3.208 358 Y HA 0.230 4.780 4.550 -0.000 0.000 0.205 358 Y C 2.453 178.507 175.900 0.256 0.000 0.923 358 Y CA 2.055 60.233 58.100 0.129 0.000 1.596 358 Y CB 0.095 38.525 38.460 -0.050 0.000 1.478 358 Y HN 0.432 nan 8.280 nan 0.000 0.409 359 T N -1.892 112.750 114.554 0.147 0.000 3.054 359 T HA 0.135 4.485 4.350 0.000 0.000 0.255 359 T C 0.382 175.143 174.700 0.102 0.000 1.035 359 T CA 0.459 62.605 62.100 0.077 0.000 0.941 359 T CB -0.106 68.793 68.868 0.052 0.000 1.026 359 T HN 0.415 nan 8.240 nan 0.000 0.533 360 D N -0.162 120.291 120.400 0.088 0.000 2.368 360 D HA 0.043 4.683 4.640 0.000 0.000 0.218 360 D C -0.465 175.828 176.300 -0.012 0.000 1.112 360 D CA -0.629 53.382 54.000 0.017 0.000 0.834 360 D CB -0.648 40.128 40.800 -0.040 0.000 0.953 360 D HN 0.404 nan 8.370 nan 0.000 0.505 361 Y N 2.075 122.407 120.300 0.053 0.000 2.393 361 Y HA 0.319 4.869 4.550 0.000 0.000 0.338 361 Y C -1.750 174.165 175.900 0.026 0.000 1.029 361 Y CA -1.947 56.179 58.100 0.042 0.000 1.239 361 Y CB 0.885 39.374 38.460 0.049 0.000 1.170 361 Y HN -0.052 nan 8.280 nan 0.000 0.515 362 P HA 0.155 nan 4.420 nan 0.000 0.279 362 P C -0.633 176.702 177.300 0.059 0.000 1.252 362 P CA -0.546 62.615 63.100 0.101 0.000 0.811 362 P CB 1.396 33.143 31.700 0.078 0.000 1.035 363 S N 0.995 116.713 115.700 0.030 0.000 2.655 363 S HA 0.207 4.677 4.470 0.000 0.000 0.265 363 S C 1.641 176.196 174.600 -0.076 0.000 1.240 363 S CA -0.731 57.456 58.200 -0.022 0.000 0.986 363 S CB -0.084 63.104 63.200 -0.019 0.000 0.985 363 S HN 0.364 nan 8.310 nan 0.000 0.562 364 L N 0.496 121.611 121.223 -0.180 0.000 2.042 364 L HA -0.077 4.263 4.340 0.000 0.000 0.210 364 L C 0.602 177.107 176.870 -0.607 0.000 1.076 364 L CA 1.253 55.840 54.840 -0.421 0.000 0.749 364 L CB -0.421 41.292 42.059 -0.578 0.000 0.893 364 L HN 0.665 nan 8.230 nan 0.000 0.432 365 H N -3.084 116.001 119.070 0.025 0.000 2.690 365 H HA 0.329 4.885 4.556 0.000 0.000 0.368 365 H C -0.986 174.381 175.328 0.064 0.000 1.150 365 H CA -0.840 55.235 56.048 0.044 0.000 1.174 365 H CB 1.385 31.160 29.762 0.022 0.000 1.684 365 H HN -0.024 nan 8.280 nan 0.000 0.538 366 H N 0.000 119.140 119.070 0.116 0.000 2.539 366 H HA 0.000 4.556 4.556 0.000 0.000 0.296 366 H CA 0.000 56.088 56.048 0.066 0.000 1.023 366 H CB 0.000 29.790 29.762 0.046 0.000 1.292 366 H HN 0.000 nan 8.280 nan 0.000 0.496