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 2bnu_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GYNVSRSTTE DFPLRLLSAA PSQTSVYFcA SSYVGNTGEL DATA SEQUENCE FFGEGSRLTV LEDLKNVFPP EVAVFEPSEA EISHTQKATL VcLATGFYPD DATA SEQUENCE HVELSWWVNG KEVHSGVCTD PQPLKEQPAL NDSRYALSSR LRVSATFWQD DATA SEQUENCE PRNHFRcQVQ FYGLSENDEW TQDRAKPVTQ IVSAEAWGRA D 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.847 174.900 -0.089 0.000 0.946 2 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 3 V N 1.217 121.121 119.914 -0.017 0.000 2.384 3 V HA 0.687 4.807 4.120 0.001 0.000 0.287 3 V C 0.099 176.193 176.094 0.001 0.000 1.020 3 V CA -0.167 62.120 62.300 -0.022 0.000 0.850 3 V CB 1.160 32.990 31.823 0.012 0.000 0.987 3 V HN 1.144 nan 8.190 nan 0.000 0.436 4 T N 2.418 116.964 114.554 -0.012 0.000 2.815 4 T HA 0.695 5.046 4.350 0.001 0.000 0.289 4 T C -0.675 174.033 174.700 0.014 0.000 1.000 4 T CA -0.822 61.281 62.100 0.005 0.000 0.958 4 T CB 1.409 70.278 68.868 0.002 0.000 0.944 4 T HN 0.745 nan 8.240 nan 0.000 0.442 5 Q N 1.632 121.447 119.800 0.024 0.000 2.345 5 Q HA 0.774 5.114 4.340 0.001 0.000 0.268 5 Q C -0.893 175.127 176.000 0.034 0.000 1.054 5 Q CA -1.072 54.769 55.803 0.063 0.000 0.835 5 Q CB 2.059 30.860 28.738 0.104 0.000 1.339 5 Q HN 0.771 nan 8.270 nan 0.000 0.447 6 T N -1.494 113.089 114.554 0.048 0.000 2.916 6 T HA 0.647 4.997 4.350 0.001 0.000 0.305 6 T C -2.880 171.812 174.700 -0.013 0.000 1.119 6 T CA -1.824 60.275 62.100 -0.002 0.000 1.008 6 T CB 1.868 70.738 68.868 0.003 0.000 1.129 6 T HN 0.516 nan 8.240 nan 0.000 0.480 7 P HA 0.468 nan 4.420 nan 0.000 0.278 7 P C 0.033 177.232 177.300 -0.169 0.000 1.258 7 P CA -0.568 62.488 63.100 -0.072 0.000 0.811 7 P CB 1.397 33.069 31.700 -0.047 0.000 1.063 8 K N -0.100 120.150 120.400 -0.250 0.000 2.217 8 K HA 0.174 4.494 4.320 0.001 0.000 0.202 8 K C 0.138 176.106 176.600 -1.054 0.000 1.051 8 K CA 1.352 57.292 56.287 -0.579 0.000 0.952 8 K CB -0.313 31.850 32.500 -0.562 0.000 0.736 8 K HN 0.420 nan 8.250 nan 0.000 0.453 9 F N -1.040 118.686 119.950 -0.373 0.000 2.601 9 F HA 0.470 4.997 4.527 0.001 0.000 0.309 9 F C -0.630 175.061 175.800 -0.181 0.000 1.089 9 F CA -1.118 56.627 58.000 -0.425 0.000 0.940 9 F CB 2.246 40.851 39.000 -0.660 0.000 1.273 9 F HN -0.339 nan 8.300 nan 0.000 0.450 10 Q N 1.296 121.160 119.800 0.107 0.000 2.438 10 Q HA 0.707 5.048 4.340 0.001 0.000 0.272 10 Q C -2.356 173.751 176.000 0.178 0.000 0.994 10 Q CA -0.509 55.361 55.803 0.112 0.000 0.887 10 Q CB 2.439 31.194 28.738 0.027 0.000 1.432 10 Q HN 0.490 nan 8.270 nan 0.000 0.392 11 V N 4.731 124.724 119.914 0.131 0.000 2.540 11 V HA 0.655 4.775 4.120 0.001 0.000 0.302 11 V C -0.644 175.507 176.094 0.095 0.000 1.035 11 V CA -0.534 61.840 62.300 0.123 0.000 0.873 11 V CB 1.545 33.429 31.823 0.102 0.000 0.992 11 V HN 0.775 nan 8.190 nan 0.000 0.428 12 L N 3.766 125.047 121.223 0.097 0.000 2.388 12 L HA 0.620 4.961 4.340 0.001 0.000 0.264 12 L C -0.307 176.615 176.870 0.086 0.000 0.998 12 L CA -0.782 54.102 54.840 0.074 0.000 0.817 12 L CB 2.488 44.575 42.059 0.047 0.000 1.338 12 L HN 0.540 nan 8.230 nan 0.000 0.414 13 K N 0.710 121.154 120.400 0.074 0.000 2.118 13 K HA 0.343 4.664 4.320 0.001 0.000 0.267 13 K C -0.442 176.189 176.600 0.051 0.000 0.991 13 K CA -0.492 55.839 56.287 0.073 0.000 0.916 13 K CB 1.324 33.866 32.500 0.069 0.000 1.041 13 K HN 0.546 nan 8.250 nan 0.000 0.455 14 T N 2.105 116.688 114.554 0.049 0.000 2.923 14 T HA 0.092 4.442 4.350 0.001 0.000 0.304 14 T C 1.065 175.775 174.700 0.017 0.000 1.044 14 T CA 1.464 63.583 62.100 0.031 0.000 1.141 14 T CB 0.305 69.191 68.868 0.030 0.000 1.023 14 T HN 0.917 nan 8.240 nan 0.000 0.533 15 G N 2.623 111.425 108.800 0.003 0.000 2.258 15 G HA2 -0.220 3.741 3.960 0.001 0.000 0.233 15 G HA3 -0.220 3.741 3.960 0.001 0.000 0.233 15 G C 0.156 175.051 174.900 -0.009 0.000 1.006 15 G CA -0.118 44.978 45.100 -0.006 0.000 0.620 15 G HN 0.708 nan 8.290 nan 0.000 0.511 16 Q N 1.231 121.030 119.800 -0.002 0.000 2.421 16 Q HA 0.486 4.827 4.340 0.001 0.000 0.255 16 Q C 0.758 176.744 176.000 -0.023 0.000 1.013 16 Q CA 0.580 56.380 55.803 -0.005 0.000 0.895 16 Q CB 0.985 29.728 28.738 0.008 0.000 1.271 16 Q HN 0.683 nan 8.270 nan 0.000 0.460 17 S N 1.703 117.385 115.700 -0.029 0.000 2.654 17 S HA 0.774 5.245 4.470 0.001 0.000 0.283 17 S C -0.359 174.208 174.600 -0.053 0.000 1.180 17 S CA -0.829 57.343 58.200 -0.047 0.000 1.021 17 S CB 1.596 64.769 63.200 -0.045 0.000 1.018 17 S HN 0.711 nan 8.310 nan 0.000 0.532 18 M N 1.166 120.719 119.600 -0.079 0.000 2.562 18 M HA 0.371 4.852 4.480 0.001 0.000 0.281 18 M C -2.092 174.127 176.300 -0.135 0.000 1.195 18 M CA -0.191 55.052 55.300 -0.094 0.000 0.888 18 M CB 2.039 34.580 32.600 -0.097 0.000 1.731 18 M HN 0.791 nan 8.290 nan 0.000 0.493 19 T N 4.233 118.705 114.554 -0.136 0.000 2.841 19 T HA 0.562 4.913 4.350 0.001 0.000 0.285 19 T C -0.844 173.743 174.700 -0.188 0.000 0.991 19 T CA -0.530 61.467 62.100 -0.171 0.000 0.966 19 T CB 1.210 70.007 68.868 -0.120 0.000 0.962 19 T HN 0.532 nan 8.240 nan 0.000 0.438 20 L N 3.803 124.843 121.223 -0.305 0.000 2.264 20 L HA 0.399 4.739 4.340 0.001 0.000 0.289 20 L C 0.440 177.258 176.870 -0.088 0.000 1.044 20 L CA -0.841 53.831 54.840 -0.280 0.000 0.807 20 L CB 0.905 42.596 42.059 -0.613 0.000 1.192 20 L HN 0.387 nan 8.230 nan 0.000 0.425 21 Q N 2.211 122.053 119.800 0.071 0.000 2.235 21 Q HA 0.349 4.689 4.340 0.001 0.000 0.250 21 Q C -0.831 175.342 176.000 0.289 0.000 0.909 21 Q CA -0.225 55.673 55.803 0.158 0.000 0.910 21 Q CB 2.675 31.455 28.738 0.070 0.000 1.223 21 Q HN 0.651 nan 8.270 nan 0.000 0.432 22 c N 1.542 120.302 118.600 0.267 0.000 2.516 22 c HA 0.836 5.407 4.570 0.001 0.000 0.338 22 c C -1.124 173.010 174.090 0.073 0.000 1.132 22 c CA -0.216 56.193 56.329 0.134 0.000 1.310 22 c CB 0.379 42.887 42.510 -0.003 0.000 1.898 22 c HN 0.833 nan 8.230 nan 0.000 0.452 23 A N 5.183 128.014 122.820 0.019 0.000 2.393 23 A HA 0.885 5.205 4.320 0.001 0.000 0.306 23 A C -1.210 176.345 177.584 -0.049 0.000 1.050 23 A CA -0.424 51.611 52.037 -0.005 0.000 0.724 23 A CB 1.512 20.513 19.000 0.002 0.000 1.248 23 A HN 1.002 nan 8.150 nan 0.000 0.424 24 Q N 0.128 119.878 119.800 -0.083 0.000 2.331 24 Q HA 0.581 4.922 4.340 0.001 0.000 0.272 24 Q C -1.268 174.625 176.000 -0.178 0.000 1.062 24 Q CA -0.521 55.190 55.803 -0.154 0.000 0.806 24 Q CB 1.519 30.130 28.738 -0.211 0.000 1.312 24 Q HN 0.554 nan 8.270 nan 0.000 0.431 25 D N 1.552 121.830 120.400 -0.204 0.000 2.738 25 D HA 0.214 4.855 4.640 0.001 0.000 0.246 25 D C 0.038 176.190 176.300 -0.247 0.000 1.270 25 D CA -0.171 53.723 54.000 -0.176 0.000 0.833 25 D CB 0.127 40.859 40.800 -0.114 0.000 1.040 25 D HN 0.611 nan 8.370 nan 0.000 0.487 26 M N -0.096 119.245 119.600 -0.433 0.000 2.346 26 M HA 0.193 4.674 4.480 0.001 0.000 0.280 26 M C -0.034 176.035 176.300 -0.386 0.000 1.075 26 M CA -0.360 54.595 55.300 -0.575 0.000 0.989 26 M CB 0.119 31.948 32.600 -1.285 0.000 1.447 26 M HN -0.078 nan 8.290 nan 0.000 0.511 27 N N 0.591 119.165 118.700 -0.210 0.000 2.741 27 N HA -0.187 4.554 4.740 0.001 0.000 0.250 27 N C -0.700 174.847 175.510 0.061 0.000 1.115 27 N CA 0.808 53.852 53.050 -0.010 0.000 0.724 27 N CB -1.972 36.590 38.487 0.124 0.000 1.090 27 N HN 0.637 nan 8.380 nan 0.000 0.558 28 H N 0.572 119.488 119.070 -0.257 0.000 2.929 28 H HA 0.041 4.598 4.556 0.001 0.000 0.317 28 H C 1.091 176.363 175.328 -0.094 0.000 1.031 28 H CA -0.199 55.670 56.048 -0.299 0.000 1.466 28 H CB 0.957 30.484 29.762 -0.392 0.000 1.482 28 H HN 0.183 nan 8.280 nan 0.000 0.561 29 E N 2.129 122.401 120.200 0.120 0.000 2.158 29 E HA -0.096 4.255 4.350 0.001 0.000 0.191 29 E C -0.365 176.260 176.600 0.043 0.000 0.982 29 E CA 0.545 56.991 56.400 0.077 0.000 0.823 29 E CB 0.231 29.994 29.700 0.105 0.000 0.766 29 E HN 0.480 nan 8.360 nan 0.000 0.468 30 Y N 0.901 121.157 120.300 -0.073 0.000 2.320 30 Y HA 0.444 4.994 4.550 0.001 0.000 0.334 30 Y C -0.583 175.219 175.900 -0.163 0.000 1.055 30 Y CA -0.502 57.531 58.100 -0.110 0.000 1.143 30 Y CB 0.470 38.885 38.460 -0.076 0.000 1.193 30 Y HN -0.206 nan 8.280 nan 0.000 0.477 31 M N 5.225 124.312 119.600 -0.856 0.000 2.501 31 M HA 0.524 5.005 4.480 0.001 0.000 0.293 31 M C -1.124 174.610 176.300 -0.944 0.000 1.192 31 M CA -0.705 54.148 55.300 -0.745 0.000 0.886 31 M CB 2.628 34.852 32.600 -0.628 0.000 1.710 31 M HN 0.733 nan 8.290 nan 0.000 0.457 32 S N 0.198 115.648 115.700 -0.416 0.000 2.596 32 S HA 0.759 5.230 4.470 0.001 0.000 0.270 32 S C -2.185 172.400 174.600 -0.026 0.000 1.155 32 S CA -0.901 57.247 58.200 -0.087 0.000 0.827 32 S CB 1.468 64.590 63.200 -0.130 0.000 1.130 32 S HN 0.751 nan 8.310 nan 0.000 0.467 33 W N 0.369 121.757 121.300 0.146 0.000 2.702 33 W HA 0.737 5.398 4.660 0.001 0.000 0.331 33 W C -1.404 175.087 176.519 -0.048 0.000 1.049 33 W CA -0.415 57.000 57.345 0.117 0.000 1.230 33 W CB 1.650 31.135 29.460 0.041 0.000 1.408 33 W HN 0.703 nan 8.180 nan 0.000 0.492 34 Y N 1.391 121.982 120.300 0.486 0.000 2.576 34 Y HA 0.588 5.139 4.550 0.001 0.000 0.346 34 Y C -0.030 176.027 175.900 0.262 0.000 1.018 34 Y CA -1.606 56.695 58.100 0.336 0.000 1.050 34 Y CB 2.095 40.775 38.460 0.366 0.000 1.280 34 Y HN 0.336 nan 8.280 nan 0.000 0.474 35 R N 1.168 121.817 120.500 0.248 0.000 2.670 35 R HA 0.616 4.957 4.340 0.001 0.000 0.289 35 R C -1.507 174.832 176.300 0.065 0.000 0.965 35 R CA -1.068 54.982 56.100 -0.083 0.000 0.899 35 R CB 2.233 32.336 30.300 -0.328 0.000 1.173 35 R HN 0.699 nan 8.270 nan 0.000 0.456 36 Q N 2.353 122.172 119.800 0.032 0.000 2.325 36 Q HA 0.265 4.606 4.340 0.001 0.000 0.270 36 Q C -1.443 174.576 176.000 0.030 0.000 1.020 36 Q CA -0.645 55.214 55.803 0.094 0.000 0.785 36 Q CB 1.790 30.663 28.738 0.224 0.000 1.259 36 Q HN 0.691 nan 8.270 nan 0.000 0.452 37 D N 4.904 125.325 120.400 0.036 0.000 2.575 37 D HA 0.338 4.978 4.640 0.001 0.000 0.236 37 D C -2.569 173.758 176.300 0.045 0.000 1.075 37 D CA -1.568 52.454 54.000 0.037 0.000 0.860 37 D CB 2.053 42.875 40.800 0.037 0.000 1.475 37 D HN 0.355 nan 8.370 nan 0.000 0.474 38 P HA -0.027 nan 4.420 nan 0.000 0.257 38 P C 0.985 178.309 177.300 0.040 0.000 1.162 38 P CA 0.913 64.043 63.100 0.050 0.000 0.762 38 P CB 0.161 31.897 31.700 0.061 0.000 0.753 39 G N 3.276 112.095 108.800 0.031 0.000 2.216 39 G HA2 -0.381 3.579 3.960 0.001 0.000 0.269 39 G HA3 -0.381 3.579 3.960 0.001 0.000 0.269 39 G C 0.852 175.767 174.900 0.025 0.000 0.981 39 G CA 0.808 45.922 45.100 0.024 0.000 0.658 39 G HN 0.525 nan 8.290 nan 0.000 0.539 40 M N 0.525 120.144 119.600 0.031 0.000 2.514 40 M HA 0.468 4.948 4.480 0.001 0.000 0.258 40 M C 1.618 177.938 176.300 0.034 0.000 1.119 40 M CA 1.860 57.181 55.300 0.035 0.000 1.111 40 M CB -0.194 32.432 32.600 0.043 0.000 1.390 40 M HN 1.807 nan 8.290 nan 0.000 0.475 41 G N 0.561 109.375 108.800 0.024 0.000 2.796 41 G HA2 -0.244 3.717 3.960 0.001 0.000 0.226 41 G HA3 -0.244 3.717 3.960 0.001 0.000 0.226 41 G C -0.779 174.143 174.900 0.036 0.000 1.381 41 G CA -0.412 44.695 45.100 0.012 0.000 0.867 41 G HN 0.402 nan 8.290 nan 0.000 0.552 42 L N 0.722 121.958 121.223 0.022 0.000 2.281 42 L HA 0.480 4.820 4.340 0.001 0.000 0.285 42 L C 1.122 178.131 176.870 0.231 0.000 1.074 42 L CA -0.253 54.640 54.840 0.089 0.000 0.817 42 L CB 0.769 42.766 42.059 -0.104 0.000 1.168 42 L HN 0.476 nan 8.230 nan 0.000 0.434 43 R N 3.421 124.096 120.500 0.291 0.000 2.387 43 R HA 0.404 4.745 4.340 0.001 0.000 0.314 43 R C -0.862 175.592 176.300 0.258 0.000 0.958 43 R CA -1.106 55.143 56.100 0.248 0.000 0.846 43 R CB 2.074 32.453 30.300 0.133 0.000 1.147 43 R HN 0.351 nan 8.270 nan 0.000 0.447 44 L N 4.254 125.550 121.223 0.121 0.000 2.462 44 L HA 0.117 4.457 4.340 0.001 0.000 0.272 44 L C 0.527 177.340 176.870 -0.094 0.000 1.166 44 L CA 0.779 55.487 54.840 -0.219 0.000 0.880 44 L CB 0.428 42.349 42.059 -0.230 0.000 1.142 44 L HN 0.731 nan 8.230 nan 0.000 0.473 45 I N 3.386 123.893 120.570 -0.106 0.000 2.685 45 I HA 0.134 4.304 4.170 0.001 0.000 0.251 45 I C 0.242 176.190 176.117 -0.282 0.000 1.102 45 I CA -0.003 61.196 61.300 -0.169 0.000 1.442 45 I CB 0.021 37.877 38.000 -0.241 0.000 1.194 45 I HN 0.534 nan 8.210 nan 0.000 0.448 46 H N -0.928 118.235 119.070 0.155 0.000 3.037 46 H HA 0.433 4.989 4.556 0.001 0.000 0.355 46 H C -1.676 173.914 175.328 0.438 0.000 1.263 46 H CA -0.597 55.610 56.048 0.264 0.000 1.129 46 H CB 2.300 32.172 29.762 0.183 0.000 1.861 46 H HN -0.011 nan 8.280 nan 0.000 0.546 47 Y N -1.315 119.195 120.300 0.350 0.000 2.597 47 Y HA 0.613 5.163 4.550 0.001 0.000 0.340 47 Y C -1.064 174.735 175.900 -0.169 0.000 1.097 47 Y CA -1.023 57.077 58.100 -0.001 0.000 1.037 47 Y CB 1.655 40.049 38.460 -0.109 0.000 1.305 47 Y HN 0.426 nan 8.280 nan 0.000 0.463 48 S N 1.374 116.690 115.700 -0.640 0.000 2.779 48 S HA 0.403 4.874 4.470 0.001 0.000 0.293 48 S C 0.150 174.517 174.600 -0.389 0.000 1.150 48 S CA -0.199 57.647 58.200 -0.591 0.000 1.057 48 S CB 0.897 63.571 63.200 -0.876 0.000 1.021 48 S HN 1.404 nan 8.310 nan 0.000 0.485 49 V N 2.611 122.472 119.914 -0.089 0.000 3.217 49 V HA 0.580 4.700 4.120 0.001 0.000 0.264 49 V C 0.907 177.017 176.094 0.026 0.000 1.135 49 V CA 1.102 63.470 62.300 0.114 0.000 1.142 49 V CB -0.874 31.064 31.823 0.191 0.000 0.754 49 V HN 0.967 nan 8.190 nan 0.000 0.484 50 G N -1.236 107.525 108.800 -0.065 0.000 2.489 50 G HA2 0.581 4.542 3.960 0.001 0.000 0.291 50 G HA3 0.581 4.542 3.960 0.001 0.000 0.291 50 G C -0.672 174.189 174.900 -0.065 0.000 1.487 50 G CA -0.446 44.627 45.100 -0.046 0.000 0.795 50 G HN 0.859 nan 8.290 nan 0.000 0.513 51 A N -0.463 122.333 122.820 -0.040 0.000 2.548 51 A HA 0.554 4.874 4.320 0.001 0.000 0.247 51 A C 1.709 179.283 177.584 -0.017 0.000 1.067 51 A CA 1.746 53.767 52.037 -0.027 0.000 0.757 51 A CB -0.292 18.702 19.000 -0.010 0.000 0.996 51 A HN 2.868 nan 8.150 nan 0.000 0.504 52 G N 1.342 110.135 108.800 -0.012 0.000 2.217 52 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 52 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 52 G C -0.062 174.828 174.900 -0.018 0.000 0.990 52 G CA 0.408 45.503 45.100 -0.008 0.000 0.627 52 G HN 0.865 nan 8.290 nan 0.000 0.522 53 I N 1.300 121.849 120.570 -0.035 0.000 2.441 53 I HA 0.741 4.911 4.170 0.001 0.000 0.295 53 I C 0.125 176.190 176.117 -0.087 0.000 0.994 53 I CA -0.454 60.814 61.300 -0.053 0.000 1.144 53 I CB 2.329 40.299 38.000 -0.050 0.000 1.314 53 I HN 0.015 nan 8.210 nan 0.000 0.445 54 T N 3.742 118.238 114.554 -0.097 0.000 2.982 54 T HA 0.566 4.917 4.350 0.001 0.000 0.321 54 T C -1.659 172.931 174.700 -0.183 0.000 1.229 54 T CA -0.737 61.291 62.100 -0.120 0.000 1.044 54 T CB 1.723 70.581 68.868 -0.016 0.000 1.184 54 T HN 0.480 nan 8.240 nan 0.000 0.477 55 D N 1.266 121.467 120.400 -0.332 0.000 2.756 55 D HA 0.358 4.998 4.640 0.001 0.000 0.226 55 D C -0.534 175.738 176.300 -0.047 0.000 1.186 55 D CA -0.788 53.031 54.000 -0.302 0.000 0.845 55 D CB 1.409 41.866 40.800 -0.572 0.000 1.610 55 D HN 0.564 nan 8.370 nan 0.000 0.465 56 Q N 0.464 120.375 119.800 0.186 0.000 2.368 56 Q HA 0.628 4.968 4.340 0.001 0.000 0.237 56 Q C 0.053 176.189 176.000 0.226 0.000 0.987 56 Q CA -0.744 55.234 55.803 0.291 0.000 0.896 56 Q CB 1.187 30.046 28.738 0.201 0.000 1.241 56 Q HN 0.492 nan 8.270 nan 0.000 0.485 57 G N 0.174 108.999 108.800 0.042 0.000 3.194 57 G HA2 0.033 3.994 3.960 0.001 0.000 0.160 57 G HA3 0.033 3.994 3.960 0.001 0.000 0.160 57 G C 0.208 175.128 174.900 0.034 0.000 1.267 57 G CA 0.050 45.210 45.100 0.100 0.000 0.962 57 G HN 0.851 nan 8.290 nan 0.000 0.612 58 E N -1.141 119.068 120.200 0.015 0.000 2.051 58 E HA -0.037 4.313 4.350 0.001 0.000 0.189 58 E C 1.207 177.825 176.600 0.029 0.000 0.979 58 E CA 1.107 57.526 56.400 0.030 0.000 0.803 58 E CB 0.095 29.821 29.700 0.042 0.000 0.761 58 E HN 0.267 nan 8.360 nan 0.000 0.451 59 V N -0.892 119.033 119.914 0.019 0.000 2.592 59 V HA 0.347 4.467 4.120 0.001 0.000 0.278 59 V C -2.054 174.092 176.094 0.086 0.000 1.087 59 V CA -1.067 61.276 62.300 0.071 0.000 1.282 59 V CB 0.659 32.556 31.823 0.123 0.000 1.543 59 V HN 0.080 nan 8.190 nan 0.000 0.606 60 P HA -0.081 nan 4.420 nan 0.000 0.225 60 P C 0.703 178.120 177.300 0.196 0.000 1.156 60 P CA 0.518 63.541 63.100 -0.129 0.000 0.787 60 P CB 0.102 31.670 31.700 -0.220 0.000 0.802 61 N N 0.960 119.738 118.700 0.130 0.000 2.301 61 N HA 0.109 4.850 4.740 0.001 0.000 0.267 61 N C 1.285 176.751 175.510 -0.073 0.000 1.304 61 N CA 1.810 54.894 53.050 0.057 0.000 0.851 61 N CB -0.592 37.916 38.487 0.035 0.000 1.070 61 N HN 0.214 nan 8.380 nan 0.000 0.483 62 G N 1.761 110.483 108.800 -0.130 0.000 2.176 62 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 62 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 62 G C -0.682 173.924 174.900 -0.489 0.000 0.979 62 G CA 0.436 45.333 45.100 -0.339 0.000 0.641 62 G HN 0.588 nan 8.290 nan 0.000 0.530 63 Y N -0.152 120.182 120.300 0.057 0.000 2.499 63 Y HA 0.697 5.248 4.550 0.001 0.000 0.347 63 Y C 0.078 176.000 175.900 0.038 0.000 0.987 63 Y CA -1.401 56.723 58.100 0.039 0.000 1.044 63 Y CB 1.971 40.494 38.460 0.105 0.000 1.245 63 Y HN 0.101 nan 8.280 nan 0.000 0.461 64 N N 0.759 119.474 118.700 0.026 0.000 2.295 64 N HA 0.705 5.445 4.740 0.001 0.000 0.293 64 N C -1.555 173.776 175.510 -0.299 0.000 1.040 64 N CA -0.737 52.221 53.050 -0.154 0.000 0.840 64 N CB 2.388 40.809 38.487 -0.110 0.000 1.468 64 N HN 0.445 nan 8.380 nan 0.000 0.478 65 V N -1.032 118.625 119.914 -0.429 0.000 3.040 65 V HA 0.988 5.108 4.120 0.001 0.000 0.312 65 V C -0.361 175.605 176.094 -0.212 0.000 1.115 65 V CA -0.864 61.181 62.300 -0.425 0.000 0.998 65 V CB 1.698 33.144 31.823 -0.629 0.000 1.042 65 V HN 0.742 nan 8.190 nan 0.000 0.433 66 S N 1.749 117.385 115.700 -0.108 0.000 2.588 66 S HA 0.873 5.343 4.470 0.001 0.000 0.275 66 S C -0.745 173.957 174.600 0.170 0.000 1.130 66 S CA -0.897 57.313 58.200 0.017 0.000 0.855 66 S CB 2.404 65.593 63.200 -0.019 0.000 1.116 66 S HN 1.196 nan 8.310 nan 0.000 0.472 67 R N 1.110 121.694 120.500 0.140 0.000 2.687 67 R HA 0.394 4.734 4.340 0.001 0.000 0.264 67 R C 0.762 177.095 176.300 0.056 0.000 1.715 67 R CA 0.404 56.590 56.100 0.143 0.000 1.633 67 R CB 0.030 30.382 30.300 0.086 0.000 1.353 67 R HN 0.846 nan 8.270 nan 0.000 0.653 68 S N -1.452 114.277 115.700 0.048 0.000 2.436 68 S HA 0.080 4.551 4.470 0.001 0.000 0.228 68 S C 0.636 175.248 174.600 0.020 0.000 1.014 68 S CA 0.621 58.835 58.200 0.024 0.000 0.950 68 S CB 0.258 63.468 63.200 0.018 0.000 0.784 68 S HN 0.319 nan 8.310 nan 0.000 0.504 69 T N 0.729 115.299 114.554 0.028 0.000 2.926 69 T HA 0.458 4.808 4.350 0.001 0.000 0.289 69 T C 0.688 175.395 174.700 0.012 0.000 1.054 69 T CA -0.478 61.632 62.100 0.017 0.000 1.015 69 T CB 1.722 70.600 68.868 0.018 0.000 1.167 69 T HN 0.045 nan 8.240 nan 0.000 0.526 70 T N 1.155 115.709 114.554 0.000 0.000 2.896 70 T HA -0.036 4.315 4.350 0.001 0.000 0.263 70 T C 1.589 176.277 174.700 -0.020 0.000 1.050 70 T CA 1.128 63.220 62.100 -0.013 0.000 1.140 70 T CB -0.111 68.754 68.868 -0.006 0.000 0.877 70 T HN 0.506 nan 8.240 nan 0.000 0.457 71 E N 1.174 121.366 120.200 -0.013 0.000 2.274 71 E HA 0.033 4.383 4.350 0.001 0.000 0.194 71 E C 0.141 176.746 176.600 0.008 0.000 0.996 71 E CA 0.661 57.049 56.400 -0.021 0.000 0.840 71 E CB 0.116 29.803 29.700 -0.023 0.000 0.772 71 E HN 0.514 nan 8.360 nan 0.000 0.491 72 D N -0.654 119.774 120.400 0.046 0.000 2.457 72 D HA 0.251 4.892 4.640 0.001 0.000 0.240 72 D C -0.995 175.440 176.300 0.224 0.000 1.041 72 D CA -0.572 53.491 54.000 0.104 0.000 0.861 72 D CB 1.752 42.600 40.800 0.080 0.000 1.394 72 D HN -0.118 nan 8.370 nan 0.000 0.473 73 F N 2.233 122.218 119.950 0.059 0.000 2.971 73 F HA 0.297 4.824 4.527 0.001 0.000 0.373 73 F C -2.807 173.184 175.800 0.318 0.000 1.288 73 F CA -2.423 55.651 58.000 0.123 0.000 1.204 73 F CB 1.263 40.295 39.000 0.053 0.000 1.852 73 F HN -0.074 nan 8.300 nan 0.000 0.624 74 P HA 0.200 nan 4.420 nan 0.000 0.271 74 P C -1.016 176.067 177.300 -0.362 0.000 1.216 74 P CA -0.113 62.941 63.100 -0.075 0.000 0.771 74 P CB 1.083 32.742 31.700 -0.070 0.000 0.864 75 L N 4.262 125.151 121.223 -0.556 0.000 2.294 75 L HA 0.483 4.824 4.340 0.001 0.000 0.283 75 L C -0.091 176.473 176.870 -0.509 0.000 1.015 75 L CA -0.428 53.913 54.840 -0.831 0.000 0.831 75 L CB 0.596 41.633 42.059 -1.703 0.000 1.217 75 L HN 0.212 nan 8.230 nan 0.000 0.420 76 R N 4.191 124.499 120.500 -0.320 0.000 2.460 76 R HA 0.698 5.038 4.340 0.001 0.000 0.303 76 R C -1.558 174.660 176.300 -0.137 0.000 0.968 76 R CA -0.747 55.227 56.100 -0.211 0.000 0.889 76 R CB 1.091 31.295 30.300 -0.160 0.000 1.123 76 R HN 0.618 nan 8.270 nan 0.000 0.455 77 L N 6.145 127.285 121.223 -0.138 0.000 2.337 77 L HA 0.268 4.608 4.340 0.001 0.000 0.269 77 L C 0.840 177.646 176.870 -0.108 0.000 1.018 77 L CA 0.053 54.817 54.840 -0.126 0.000 0.876 77 L CB 1.546 43.525 42.059 -0.133 0.000 1.236 77 L HN 0.752 nan 8.230 nan 0.000 0.436 78 L N 0.238 121.402 121.223 -0.099 0.000 2.083 78 L HA -0.044 4.297 4.340 0.001 0.000 0.209 78 L C 0.958 177.789 176.870 -0.066 0.000 1.083 78 L CA 1.171 55.965 54.840 -0.076 0.000 0.752 78 L CB -0.110 41.909 42.059 -0.067 0.000 0.899 78 L HN 0.615 nan 8.230 nan 0.000 0.433 79 S N -0.306 115.349 115.700 -0.075 0.000 2.383 79 S HA 0.576 5.046 4.470 0.001 0.000 0.196 79 S C -0.200 174.361 174.600 -0.065 0.000 1.364 79 S CA -0.826 57.339 58.200 -0.058 0.000 1.212 79 S CB 0.576 63.747 63.200 -0.048 0.000 1.171 79 S HN 0.208 nan 8.310 nan 0.000 0.456 80 A N 3.236 126.023 122.820 -0.054 0.000 2.567 80 A HA 0.564 4.884 4.320 0.001 0.000 0.240 80 A C 0.680 178.251 177.584 -0.021 0.000 1.053 80 A CA 0.539 52.551 52.037 -0.042 0.000 0.755 80 A CB -0.149 18.841 19.000 -0.016 0.000 0.978 80 A HN 1.242 nan 8.150 nan 0.000 0.507 81 A N 4.141 126.949 122.820 -0.020 0.000 2.355 81 A HA 0.765 5.085 4.320 0.001 0.000 0.324 81 A C -1.756 175.851 177.584 0.039 0.000 1.117 81 A CA -1.830 50.207 52.037 0.001 0.000 0.785 81 A CB 0.969 19.956 19.000 -0.023 0.000 1.254 81 A HN 0.491 nan 8.150 nan 0.000 0.453 82 P HA -0.215 nan 4.420 nan 0.000 0.217 82 P C 1.638 178.993 177.300 0.093 0.000 1.151 82 P CA 2.340 65.488 63.100 0.081 0.000 0.849 82 P CB 0.140 31.883 31.700 0.071 0.000 0.787 83 S N -1.167 114.576 115.700 0.072 0.000 2.500 83 S HA -0.179 4.291 4.470 0.001 0.000 0.239 83 S C 1.650 176.322 174.600 0.120 0.000 0.989 83 S CA 0.872 59.121 58.200 0.082 0.000 0.951 83 S CB -1.060 62.174 63.200 0.057 0.000 0.759 83 S HN 0.296 nan 8.310 nan 0.000 0.523 84 Q N 1.019 120.900 119.800 0.135 0.000 2.365 84 Q HA 0.144 4.484 4.340 0.001 0.000 0.203 84 Q C -0.292 175.891 176.000 0.306 0.000 0.929 84 Q CA 0.091 56.042 55.803 0.247 0.000 0.948 84 Q CB 0.047 28.891 28.738 0.176 0.000 1.043 84 Q HN 0.414 nan 8.270 nan 0.000 0.505 85 T N 0.929 115.609 114.554 0.211 0.000 2.784 85 T HA 0.232 4.583 4.350 0.001 0.000 0.291 85 T C -0.159 174.642 174.700 0.168 0.000 0.942 85 T CA 0.232 62.458 62.100 0.210 0.000 1.161 85 T CB 0.626 69.603 68.868 0.182 0.000 0.885 85 T HN 0.079 nan 8.240 nan 0.000 0.534 86 S N 2.322 118.117 115.700 0.158 0.000 2.669 86 S HA 0.476 4.947 4.470 0.001 0.000 0.266 86 S C -1.668 172.875 174.600 -0.095 0.000 1.149 86 S CA -0.762 57.412 58.200 -0.044 0.000 0.842 86 S CB 0.759 63.787 63.200 -0.287 0.000 1.160 86 S HN 0.375 nan 8.310 nan 0.000 0.487 87 V N 2.799 122.582 119.914 -0.218 0.000 2.370 87 V HA 0.523 4.643 4.120 0.001 0.000 0.283 87 V C -1.381 174.477 176.094 -0.393 0.000 1.023 87 V CA -0.344 61.813 62.300 -0.238 0.000 0.857 87 V CB 0.647 32.353 31.823 -0.194 0.000 0.985 87 V HN 0.737 nan 8.190 nan 0.000 0.443 88 Y N 4.449 124.619 120.300 -0.216 0.000 2.330 88 Y HA 0.673 5.224 4.550 0.001 0.000 0.336 88 Y C -0.338 175.519 175.900 -0.073 0.000 1.036 88 Y CA -0.688 57.411 58.100 -0.002 0.000 1.125 88 Y CB 1.451 39.948 38.460 0.062 0.000 1.194 88 Y HN 0.495 nan 8.280 nan 0.000 0.469 89 F N 1.853 122.117 119.950 0.523 0.000 2.507 89 F HA 0.503 5.030 4.527 0.001 0.000 0.325 89 F C -0.306 175.608 175.800 0.190 0.000 1.116 89 F CA -1.117 57.111 58.000 0.381 0.000 0.930 89 F CB 1.380 40.633 39.000 0.422 0.000 1.146 89 F HN 0.449 nan 8.300 nan 0.000 0.447 90 c N 3.412 121.980 118.600 -0.054 0.000 2.355 90 c HA 0.956 5.526 4.570 0.001 0.000 0.332 90 c C -0.433 173.456 174.090 -0.335 0.000 1.255 90 c CA -0.170 55.782 56.329 -0.628 0.000 1.792 90 c CB -0.424 41.407 42.510 -1.132 0.000 2.300 90 c HN 0.952 nan 8.230 nan 0.000 0.515 91 A N 4.273 126.852 122.820 -0.401 0.000 2.449 91 A HA 0.895 5.215 4.320 0.001 0.000 0.302 91 A C -0.423 177.034 177.584 -0.211 0.000 1.048 91 A CA -0.113 51.604 52.037 -0.534 0.000 0.708 91 A CB 1.623 19.876 19.000 -1.245 0.000 1.274 91 A HN 1.606 nan 8.150 nan 0.000 0.410 92 S N 0.413 116.080 115.700 -0.055 0.000 2.667 92 S HA 0.962 5.433 4.470 0.001 0.000 0.292 92 S C -0.371 174.310 174.600 0.135 0.000 1.126 92 S CA 0.087 58.343 58.200 0.093 0.000 0.881 92 S CB 1.665 64.929 63.200 0.107 0.000 1.132 92 S HN 2.353 nan 8.310 nan 0.000 0.492 93 S N -0.364 115.294 115.700 -0.071 0.000 2.595 93 S HA 0.530 5.000 4.470 0.001 0.000 0.270 93 S C -1.568 172.694 174.600 -0.562 0.000 1.145 93 S CA -0.991 56.911 58.200 -0.497 0.000 0.825 93 S CB -0.150 62.964 63.200 -0.144 0.000 1.107 93 S HN 0.726 nan 8.310 nan 0.000 0.461 94 Y N 0.890 120.868 120.300 -0.537 0.000 2.397 94 Y HA 0.218 4.768 4.550 0.001 0.000 0.335 94 Y C 2.123 177.958 175.900 -0.108 0.000 1.213 94 Y CA 0.619 58.592 58.100 -0.212 0.000 1.391 94 Y CB 0.912 39.298 38.460 -0.122 0.000 1.293 94 Y HN 0.664 nan 8.280 nan 0.000 0.557 95 V N 3.196 123.201 119.914 0.152 0.000 2.223 95 V HA -0.319 3.802 4.120 0.001 0.000 0.253 95 V C 1.411 177.513 176.094 0.013 0.000 1.061 95 V CA 2.679 65.024 62.300 0.076 0.000 1.035 95 V CB -0.944 30.925 31.823 0.077 0.000 0.653 95 V HN 1.013 nan 8.190 nan 0.000 0.454 96 G N -2.724 106.087 108.800 0.018 0.000 2.543 96 G HA2 0.168 4.129 3.960 0.001 0.000 0.221 96 G HA3 0.168 4.129 3.960 0.001 0.000 0.221 96 G C 0.748 175.645 174.900 -0.006 0.000 1.902 96 G CA 0.713 45.806 45.100 -0.011 0.000 0.838 96 G HN 0.692 nan 8.290 nan 0.000 0.650 97 N N -0.783 117.911 118.700 -0.010 0.000 1.149 97 N HA -0.300 4.441 4.740 0.001 0.000 0.118 97 N C 1.783 177.294 175.510 0.002 0.000 0.756 97 N CA 3.009 56.055 53.050 -0.006 0.000 0.861 97 N CB -1.391 37.114 38.487 0.031 0.000 1.099 97 N HN 0.544 nan 8.380 nan 0.000 0.597 98 T N -2.731 111.840 114.554 0.027 0.000 3.054 98 T HA 0.373 4.724 4.350 0.001 0.000 0.259 98 T C 1.461 176.157 174.700 -0.008 0.000 1.092 98 T CA 1.732 63.840 62.100 0.014 0.000 1.121 98 T CB -0.098 68.792 68.868 0.037 0.000 0.912 98 T HN 1.418 nan 8.240 nan 0.000 0.489 99 G N 1.299 110.093 108.800 -0.011 0.000 2.176 99 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 99 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 99 G C -0.164 174.703 174.900 -0.056 0.000 0.979 99 G CA 0.150 45.213 45.100 -0.061 0.000 0.641 99 G HN 0.817 nan 8.290 nan 0.000 0.530 100 E N 0.477 120.673 120.200 -0.007 0.000 2.493 100 E HA 0.343 4.694 4.350 0.001 0.000 0.255 100 E C 0.531 177.108 176.600 -0.038 0.000 0.999 100 E CA -0.222 56.150 56.400 -0.047 0.000 0.934 100 E CB 0.108 29.790 29.700 -0.030 0.000 0.940 100 E HN 0.420 nan 8.360 nan 0.000 0.473 101 L N 5.090 126.247 121.223 -0.111 0.000 2.334 101 L HA 0.356 4.696 4.340 0.001 0.000 0.277 101 L C -0.536 176.234 176.870 -0.167 0.000 1.075 101 L CA -0.509 54.304 54.840 -0.046 0.000 0.804 101 L CB 0.700 42.752 42.059 -0.011 0.000 1.174 101 L HN 0.541 nan 8.230 nan 0.000 0.438 102 F N 2.069 121.988 119.950 -0.052 0.000 2.460 102 F HA 0.429 4.956 4.527 0.001 0.000 0.341 102 F C -0.205 175.540 175.800 -0.090 0.000 1.130 102 F CA -0.405 57.607 58.000 0.021 0.000 0.962 102 F CB 1.230 40.272 39.000 0.071 0.000 1.171 102 F HN 0.146 nan 8.300 nan 0.000 0.436 103 F N 1.292 121.286 119.950 0.072 0.000 2.397 103 F HA 0.635 5.162 4.527 0.001 0.000 0.331 103 F C 1.009 176.858 175.800 0.081 0.000 1.090 103 F CA -0.524 57.499 58.000 0.039 0.000 1.065 103 F CB 1.214 40.156 39.000 -0.098 0.000 1.184 103 F HN 0.491 nan 8.300 nan 0.000 0.499 104 G N 0.561 109.527 108.800 0.276 0.000 2.588 104 G HA2 0.140 4.100 3.960 0.001 0.000 0.281 104 G HA3 0.140 4.100 3.960 0.001 0.000 0.281 104 G C 0.419 175.506 174.900 0.311 0.000 1.236 104 G CA -0.368 44.854 45.100 0.204 0.000 0.969 104 G HN 0.764 nan 8.290 nan 0.000 0.504 105 E N -0.948 119.364 120.200 0.187 0.000 2.427 105 E HA 0.277 4.627 4.350 0.001 0.000 0.196 105 E C 1.070 177.753 176.600 0.138 0.000 1.028 105 E CA 0.629 57.133 56.400 0.172 0.000 0.864 105 E CB -0.178 29.555 29.700 0.055 0.000 0.813 105 E HN 1.024 nan 8.360 nan 0.000 0.514 106 G N -0.319 108.482 108.800 0.001 0.000 2.675 106 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 106 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 106 G C -0.685 173.978 174.900 -0.396 0.000 1.215 106 G CA -0.322 44.468 45.100 -0.518 0.000 0.777 106 G HN 0.085 nan 8.290 nan 0.000 0.638 107 S N 0.614 116.092 115.700 -0.369 0.000 2.707 107 S HA 0.648 5.118 4.470 0.001 0.000 0.303 107 S C 0.001 174.439 174.600 -0.270 0.000 1.132 107 S CA -0.776 57.243 58.200 -0.302 0.000 1.046 107 S CB 1.559 64.703 63.200 -0.093 0.000 1.004 107 S HN 0.711 nan 8.310 nan 0.000 0.483 108 R N 2.111 122.336 120.500 -0.459 0.000 2.196 108 R HA 0.519 4.860 4.340 0.001 0.000 0.340 108 R C -0.836 175.412 176.300 -0.086 0.000 1.043 108 R CA -0.425 55.501 56.100 -0.291 0.000 0.883 108 R CB 0.276 30.282 30.300 -0.489 0.000 1.078 108 R HN 0.472 nan 8.270 nan 0.000 0.462 109 L N 1.829 123.138 121.223 0.143 0.000 2.341 109 L HA 0.594 4.935 4.340 0.001 0.000 0.278 109 L C -0.834 176.201 176.870 0.275 0.000 1.005 109 L CA 0.159 55.128 54.840 0.215 0.000 0.818 109 L CB 2.316 44.491 42.059 0.194 0.000 1.259 109 L HN 0.524 nan 8.230 nan 0.000 0.418 110 T N 4.486 119.197 114.554 0.260 0.000 2.809 110 T HA 0.587 4.937 4.350 0.001 0.000 0.284 110 T C -0.880 173.920 174.700 0.168 0.000 0.992 110 T CA -0.384 61.832 62.100 0.193 0.000 0.957 110 T CB 1.420 70.336 68.868 0.079 0.000 0.942 110 T HN 0.342 nan 8.240 nan 0.000 0.439 111 V N 5.470 125.482 119.914 0.164 0.000 2.384 111 V HA 0.550 4.670 4.120 0.001 0.000 0.287 111 V C -0.334 175.847 176.094 0.146 0.000 1.020 111 V CA -0.721 61.659 62.300 0.134 0.000 0.850 111 V CB 1.164 33.051 31.823 0.107 0.000 0.987 111 V HN 0.717 nan 8.190 nan 0.000 0.436 112 L N 3.253 124.562 121.223 0.143 0.000 2.354 112 L HA 0.586 4.927 4.340 0.001 0.000 0.269 112 L C 1.029 177.959 176.870 0.101 0.000 1.005 112 L CA -0.699 54.227 54.840 0.144 0.000 0.819 112 L CB 2.381 44.558 42.059 0.196 0.000 1.311 112 L HN 0.474 nan 8.230 nan 0.000 0.423 113 E N 0.292 120.540 120.200 0.080 0.000 2.107 113 E HA -0.061 4.289 4.350 0.001 0.000 0.191 113 E C -0.193 176.437 176.600 0.051 0.000 0.982 113 E CA 1.109 57.541 56.400 0.053 0.000 0.809 113 E CB 0.271 29.994 29.700 0.038 0.000 0.756 113 E HN 0.454 nan 8.360 nan 0.000 0.459 114 D N -0.446 119.992 120.400 0.063 0.000 2.788 114 D HA 0.166 4.806 4.640 0.001 0.000 0.247 114 D C 0.786 177.146 176.300 0.101 0.000 1.236 114 D CA -0.304 53.728 54.000 0.053 0.000 0.898 114 D CB 1.501 42.313 40.800 0.021 0.000 1.401 114 D HN -0.116 nan 8.370 nan 0.000 0.549 115 L N 2.699 123.998 121.223 0.127 0.000 2.549 115 L HA -0.064 4.277 4.340 0.001 0.000 0.229 115 L C 1.852 178.903 176.870 0.301 0.000 1.158 115 L CA 0.488 55.474 54.840 0.242 0.000 0.842 115 L CB -0.133 42.117 42.059 0.319 0.000 0.952 115 L HN 0.108 nan 8.230 nan 0.000 0.452 116 K N 0.025 120.479 120.400 0.090 0.000 2.515 116 K HA -0.040 4.280 4.320 0.001 0.000 0.196 116 K C 1.171 177.789 176.600 0.029 0.000 1.038 116 K CA 0.552 56.826 56.287 -0.022 0.000 0.967 116 K CB -0.385 32.020 32.500 -0.159 0.000 0.780 116 K HN 0.355 nan 8.250 nan 0.000 0.483 117 N N 0.636 119.430 118.700 0.155 0.000 2.398 117 N HA -0.015 4.725 4.740 0.001 0.000 0.188 117 N C -0.260 175.526 175.510 0.461 0.000 1.122 117 N CA 0.108 53.332 53.050 0.291 0.000 0.866 117 N CB 0.567 39.134 38.487 0.134 0.000 0.970 117 N HN -0.110 nan 8.380 nan 0.000 0.462 118 V N 2.101 122.197 119.914 0.303 0.000 2.406 118 V HA 0.301 4.421 4.120 0.001 0.000 0.272 118 V C -0.509 175.647 176.094 0.103 0.000 1.043 118 V CA -0.167 62.370 62.300 0.394 0.000 0.915 118 V CB 0.119 32.123 31.823 0.302 0.000 0.988 118 V HN -0.064 nan 8.190 nan 0.000 0.466 119 F N 6.340 126.443 119.950 0.255 0.000 2.556 119 F HA 0.600 5.127 4.527 0.001 0.000 0.314 119 F C -2.259 173.348 175.800 -0.323 0.000 1.106 119 F CA -2.467 55.558 58.000 0.042 0.000 0.911 119 F CB 2.511 41.555 39.000 0.074 0.000 1.190 119 F HN 0.299 nan 8.300 nan 0.000 0.448 120 P HA 0.276 nan 4.420 nan 0.000 0.278 120 P C -2.845 174.226 177.300 -0.381 0.000 1.258 120 P CA -1.833 60.723 63.100 -0.907 0.000 0.811 120 P CB 0.969 32.384 31.700 -0.475 0.000 1.063 121 P HA 0.265 nan 4.420 nan 0.000 0.277 121 P C -0.513 176.765 177.300 -0.037 0.000 1.240 121 P CA -0.085 62.984 63.100 -0.052 0.000 0.798 121 P CB 1.102 32.697 31.700 -0.174 0.000 0.979 122 E N 0.443 120.668 120.200 0.042 0.000 2.191 122 E HA 0.442 4.793 4.350 0.001 0.000 0.278 122 E C -0.784 175.836 176.600 0.033 0.000 0.972 122 E CA -0.984 55.431 56.400 0.026 0.000 0.804 122 E CB 1.689 31.417 29.700 0.047 0.000 1.110 122 E HN 0.181 nan 8.360 nan 0.000 0.394 123 V N 1.654 121.569 119.914 0.001 0.000 2.588 123 V HA 0.732 4.852 4.120 0.001 0.000 0.304 123 V C -0.574 175.510 176.094 -0.017 0.000 1.042 123 V CA -0.658 61.637 62.300 -0.009 0.000 0.877 123 V CB 1.638 33.423 31.823 -0.064 0.000 0.996 123 V HN 0.782 nan 8.190 nan 0.000 0.425 124 A N 3.827 126.649 122.820 0.003 0.000 2.515 124 A HA 0.904 5.225 4.320 0.001 0.000 0.298 124 A C -1.335 176.177 177.584 -0.119 0.000 1.059 124 A CA -0.581 51.395 52.037 -0.103 0.000 0.698 124 A CB 2.115 21.025 19.000 -0.150 0.000 1.289 124 A HN 0.631 nan 8.150 nan 0.000 0.404 125 V N 1.835 121.606 119.914 -0.238 0.000 2.459 125 V HA 0.541 4.661 4.120 0.001 0.000 0.295 125 V C -1.188 174.707 176.094 -0.332 0.000 1.029 125 V CA -0.219 62.028 62.300 -0.089 0.000 0.874 125 V CB 1.107 32.959 31.823 0.047 0.000 0.985 125 V HN 0.686 nan 8.190 nan 0.000 0.438 126 F N 2.423 122.412 119.950 0.066 0.000 2.427 126 F HA 0.481 5.008 4.527 0.001 0.000 0.346 126 F C 0.760 176.525 175.800 -0.057 0.000 1.120 126 F CA -0.651 57.360 58.000 0.018 0.000 1.033 126 F CB 1.189 40.195 39.000 0.010 0.000 1.126 126 F HN 0.462 nan 8.300 nan 0.000 0.462 127 E N 3.603 123.813 120.200 0.017 0.000 2.373 127 E HA 0.233 4.584 4.350 0.001 0.000 0.263 127 E C -2.248 174.169 176.600 -0.306 0.000 1.073 127 E CA -1.814 54.459 56.400 -0.212 0.000 0.894 127 E CB 0.276 29.959 29.700 -0.029 0.000 1.008 127 E HN 0.277 nan 8.360 nan 0.000 0.420 128 P HA -0.084 nan 4.420 nan 0.000 0.265 128 P C -0.611 176.534 177.300 -0.258 0.000 1.187 128 P CA 0.226 63.005 63.100 -0.535 0.000 0.766 128 P CB 0.547 31.693 31.700 -0.924 0.000 0.820 129 S N 1.822 117.432 115.700 -0.151 0.000 2.531 129 S HA 0.028 4.498 4.470 0.001 0.000 0.279 129 S C 1.151 175.733 174.600 -0.030 0.000 1.305 129 S CA -0.272 57.892 58.200 -0.061 0.000 1.058 129 S CB 0.069 63.240 63.200 -0.047 0.000 0.899 129 S HN 0.380 nan 8.310 nan 0.000 0.493 130 E N 3.415 123.624 120.200 0.015 0.000 2.153 130 E HA -0.121 4.229 4.350 0.001 0.000 0.194 130 E C 2.187 178.811 176.600 0.040 0.000 0.988 130 E CA 1.166 57.595 56.400 0.047 0.000 0.811 130 E CB -0.215 29.523 29.700 0.063 0.000 0.746 130 E HN 0.840 nan 8.360 nan 0.000 0.466 131 A N 1.454 124.289 122.820 0.023 0.000 1.930 131 A HA -0.238 4.082 4.320 0.001 0.000 0.217 131 A C 2.062 179.674 177.584 0.046 0.000 1.175 131 A CA 1.449 53.501 52.037 0.024 0.000 0.627 131 A CB -0.359 18.638 19.000 -0.006 0.000 0.815 131 A HN 0.241 nan 8.150 nan 0.000 0.443 132 E N -0.134 120.081 120.200 0.024 0.000 2.077 132 E HA -0.167 4.184 4.350 0.001 0.000 0.193 132 E C 1.889 178.522 176.600 0.056 0.000 0.989 132 E CA 1.211 57.635 56.400 0.040 0.000 0.800 132 E CB -0.210 29.481 29.700 -0.015 0.000 0.746 132 E HN 0.657 nan 8.360 nan 0.000 0.452 133 I N 1.248 121.841 120.570 0.038 0.000 2.179 133 I HA -0.294 3.876 4.170 0.001 0.000 0.242 133 I C 2.718 178.877 176.117 0.069 0.000 1.088 133 I CA 1.524 62.858 61.300 0.057 0.000 1.357 133 I CB -0.299 37.751 38.000 0.083 0.000 1.051 133 I HN 0.209 nan 8.210 nan 0.000 0.409 134 S N -0.607 115.140 115.700 0.079 0.000 2.383 134 S HA -0.275 4.195 4.470 0.001 0.000 0.227 134 S C 1.973 176.632 174.600 0.097 0.000 1.026 134 S CA 1.358 59.605 58.200 0.080 0.000 0.981 134 S CB -0.631 62.615 63.200 0.077 0.000 0.818 134 S HN 0.525 nan 8.310 nan 0.000 0.472 135 H N 1.937 121.013 119.070 0.009 0.000 2.436 135 H HA 0.099 4.655 4.556 0.001 0.000 0.294 135 H C 2.081 177.411 175.328 0.003 0.000 1.048 135 H CA 1.925 57.976 56.048 0.004 0.000 1.353 135 H CB -0.017 29.744 29.762 -0.002 0.000 1.414 135 H HN 0.648 nan 8.280 nan 0.000 0.536 136 T N -4.166 110.374 114.554 -0.023 0.000 2.975 136 T HA 0.106 4.456 4.350 0.001 0.000 0.261 136 T C 0.472 175.154 174.700 -0.030 0.000 0.984 136 T CA 0.101 62.159 62.100 -0.071 0.000 0.911 136 T CB 0.454 69.315 68.868 -0.012 0.000 1.127 136 T HN 0.171 nan 8.240 nan 0.000 0.514 137 Q N 0.222 120.024 119.800 0.005 0.000 2.460 137 Q HA -0.126 4.215 4.340 0.001 0.000 0.248 137 Q C -0.534 175.487 176.000 0.035 0.000 0.847 137 Q CA 1.205 57.023 55.803 0.026 0.000 1.214 137 Q CB -2.015 26.732 28.738 0.014 0.000 1.523 137 Q HN 0.711 nan 8.270 nan 0.000 0.602 138 K N -0.634 119.778 120.400 0.021 0.000 2.340 138 K HA 0.858 5.178 4.320 0.001 0.000 0.244 138 K C -0.723 175.870 176.600 -0.012 0.000 0.973 138 K CA -0.179 56.114 56.287 0.009 0.000 0.828 138 K CB 2.161 34.651 32.500 -0.016 0.000 1.226 138 K HN 0.081 nan 8.250 nan 0.000 0.437 139 A N 1.204 123.996 122.820 -0.047 0.000 2.385 139 A HA 0.457 4.777 4.320 0.001 0.000 0.290 139 A C -1.037 176.406 177.584 -0.235 0.000 1.094 139 A CA -0.634 51.306 52.037 -0.161 0.000 0.729 139 A CB 1.191 20.083 19.000 -0.179 0.000 1.194 139 A HN 0.518 nan 8.150 nan 0.000 0.442 140 T N 3.420 117.822 114.554 -0.253 0.000 2.758 140 T HA 0.536 4.887 4.350 0.001 0.000 0.285 140 T C -0.251 174.267 174.700 -0.303 0.000 0.981 140 T CA -0.107 61.844 62.100 -0.249 0.000 0.965 140 T CB 0.418 69.192 68.868 -0.155 0.000 0.927 140 T HN 0.397 nan 8.240 nan 0.000 0.448 141 L N 3.417 124.429 121.223 -0.351 0.000 2.343 141 L HA 0.644 4.985 4.340 0.001 0.000 0.275 141 L C -0.137 176.728 176.870 -0.007 0.000 1.056 141 L CA -0.535 54.151 54.840 -0.255 0.000 0.804 141 L CB 1.362 43.219 42.059 -0.336 0.000 1.203 141 L HN 0.352 nan 8.230 nan 0.000 0.440 142 V N 1.122 121.159 119.914 0.205 0.000 2.540 142 V HA 0.381 4.501 4.120 0.001 0.000 0.302 142 V C -0.761 175.623 176.094 0.484 0.000 1.035 142 V CA -0.701 61.794 62.300 0.326 0.000 0.873 142 V CB 1.943 33.869 31.823 0.172 0.000 0.992 142 V HN 0.886 nan 8.190 nan 0.000 0.428 143 c N 6.804 125.677 118.600 0.456 0.000 2.329 143 c HA 0.742 5.312 4.570 0.001 0.000 0.329 143 c C -0.468 173.731 174.090 0.182 0.000 1.275 143 c CA -0.479 55.961 56.329 0.185 0.000 1.726 143 c CB -0.151 42.191 42.510 -0.280 0.000 2.291 143 c HN 0.899 nan 8.230 nan 0.000 0.514 144 L N 5.666 127.020 121.223 0.219 0.000 2.349 144 L HA 0.662 5.002 4.340 0.001 0.000 0.278 144 L C 0.038 177.000 176.870 0.153 0.000 0.996 144 L CA -0.183 54.777 54.840 0.200 0.000 0.825 144 L CB 1.546 43.771 42.059 0.276 0.000 1.243 144 L HN 0.873 nan 8.230 nan 0.000 0.412 145 A N 2.703 125.613 122.820 0.151 0.000 2.287 145 A HA 0.794 5.115 4.320 0.001 0.000 0.317 145 A C -0.205 177.574 177.584 0.325 0.000 1.220 145 A CA -0.366 51.773 52.037 0.171 0.000 0.835 145 A CB 1.101 20.144 19.000 0.072 0.000 1.180 145 A HN 0.644 nan 8.150 nan 0.000 0.500 146 T N -1.421 113.296 114.554 0.273 0.000 2.901 146 T HA 0.670 5.021 4.350 0.001 0.000 0.293 146 T C 0.739 175.545 174.700 0.176 0.000 1.084 146 T CA 0.005 62.228 62.100 0.206 0.000 1.008 146 T CB 1.350 70.279 68.868 0.102 0.000 1.170 146 T HN 2.328 nan 8.240 nan 0.000 0.509 147 G N 0.987 109.793 108.800 0.009 0.000 2.179 147 G HA2 -0.188 3.772 3.960 0.001 0.000 0.257 147 G HA3 -0.188 3.772 3.960 0.001 0.000 0.257 147 G C -0.130 174.778 174.900 0.014 0.000 1.010 147 G CA 0.471 45.530 45.100 -0.069 0.000 0.736 147 G HN 1.338 nan 8.290 nan 0.000 0.513 148 F N -1.311 118.672 119.950 0.055 0.000 2.399 148 F HA 0.855 5.382 4.527 0.001 0.000 0.328 148 F C -0.223 175.791 175.800 0.356 0.000 1.084 148 F CA -2.607 55.449 58.000 0.094 0.000 1.053 148 F CB 1.159 40.145 39.000 -0.023 0.000 1.209 148 F HN 0.179 nan 8.300 nan 0.000 0.502 149 Y N 3.191 123.782 120.300 0.484 0.000 2.424 149 Y HA 0.421 4.971 4.550 0.001 0.000 0.323 149 Y C -2.909 173.317 175.900 0.544 0.000 1.174 149 Y CA -2.214 56.175 58.100 0.482 0.000 1.060 149 Y CB 2.201 40.855 38.460 0.325 0.000 1.314 149 Y HN 0.555 nan 8.280 nan 0.000 0.439 150 P HA 0.085 nan 4.420 nan 0.000 0.286 150 P C -0.787 176.440 177.300 -0.122 0.000 1.293 150 P CA -0.002 62.556 63.100 -0.903 0.000 0.770 150 P CB 0.857 31.897 31.700 -1.100 0.000 1.206 151 D N -0.782 119.490 120.400 -0.213 0.000 2.713 151 D HA 0.018 4.658 4.640 0.001 0.000 0.229 151 D C -0.457 175.982 176.300 0.232 0.000 1.136 151 D CA 0.004 53.996 54.000 -0.014 0.000 1.010 151 D CB -1.322 39.126 40.800 -0.587 0.000 1.084 151 D HN 0.483 nan 8.370 nan 0.000 0.495 152 H N 0.176 119.284 119.070 0.063 0.000 2.418 152 H HA 0.362 4.918 4.556 0.001 0.000 0.238 152 H C -0.203 175.005 175.328 -0.201 0.000 1.403 152 H CA -0.992 54.969 56.048 -0.145 0.000 1.419 152 H CB 1.124 30.742 29.762 -0.240 0.000 1.463 152 H HN 0.217 nan 8.280 nan 0.000 0.515 153 V N -0.598 119.291 119.914 -0.041 0.000 3.130 153 V HA 0.586 4.707 4.120 0.001 0.000 0.310 153 V C -0.643 175.412 176.094 -0.066 0.000 1.158 153 V CA -1.055 61.163 62.300 -0.137 0.000 1.029 153 V CB 3.000 34.601 31.823 -0.370 0.000 1.057 153 V HN 0.491 nan 8.190 nan 0.000 0.436 154 E N 2.044 122.196 120.200 -0.079 0.000 2.281 154 E HA 0.533 4.883 4.350 0.001 0.000 0.266 154 E C -1.451 175.125 176.600 -0.041 0.000 0.893 154 E CA -0.445 55.953 56.400 -0.002 0.000 0.798 154 E CB 2.750 32.496 29.700 0.076 0.000 1.245 154 E HN 0.788 nan 8.360 nan 0.000 0.410 155 L N 2.710 123.913 121.223 -0.034 0.000 2.309 155 L HA 0.616 4.956 4.340 0.001 0.000 0.282 155 L C -0.780 176.064 176.870 -0.044 0.000 1.036 155 L CA -0.148 54.647 54.840 -0.075 0.000 0.806 155 L CB 1.043 43.043 42.059 -0.099 0.000 1.220 155 L HN 0.661 nan 8.230 nan 0.000 0.429 156 S N 1.905 117.569 115.700 -0.060 0.000 2.564 156 S HA 0.597 5.067 4.470 0.001 0.000 0.274 156 S C -1.622 172.929 174.600 -0.082 0.000 1.124 156 S CA -0.834 57.343 58.200 -0.038 0.000 0.869 156 S CB 0.992 64.240 63.200 0.080 0.000 1.105 156 S HN 0.594 nan 8.310 nan 0.000 0.472 157 W N 0.551 121.744 121.300 -0.178 0.000 2.551 157 W HA 0.714 5.374 4.660 0.001 0.000 0.330 157 W C -1.458 174.848 176.519 -0.356 0.000 1.063 157 W CA -0.171 57.118 57.345 -0.094 0.000 1.222 157 W CB 1.427 30.834 29.460 -0.089 0.000 1.349 157 W HN 0.689 nan 8.180 nan 0.000 0.536 158 W N 2.749 124.155 121.300 0.178 0.000 2.781 158 W HA 0.596 5.256 4.660 0.001 0.000 0.333 158 W C -1.335 175.181 176.519 -0.005 0.000 1.047 158 W CA -0.972 56.398 57.345 0.043 0.000 1.236 158 W CB 1.109 30.558 29.460 -0.019 0.000 1.394 158 W HN -0.162 nan 8.180 nan 0.000 0.466 159 V N 4.659 124.641 119.914 0.113 0.000 2.378 159 V HA 0.250 4.370 4.120 0.001 0.000 0.288 159 V C 0.097 176.176 176.094 -0.025 0.000 1.016 159 V CA -1.088 61.182 62.300 -0.050 0.000 0.840 159 V CB 1.248 33.045 31.823 -0.043 0.000 0.994 159 V HN 0.712 nan 8.190 nan 0.000 0.431 160 N N 4.234 122.874 118.700 -0.101 0.000 2.721 160 N HA -0.226 4.514 4.740 0.001 0.000 0.249 160 N C 1.203 176.763 175.510 0.083 0.000 1.072 160 N CA 1.485 54.527 53.050 -0.012 0.000 0.710 160 N CB -1.054 37.423 38.487 -0.015 0.000 0.993 160 N HN 1.503 nan 8.380 nan 0.000 0.547 161 G N -1.900 106.987 108.800 0.145 0.000 2.176 161 G HA2 -0.358 3.602 3.960 0.001 0.000 0.253 161 G HA3 -0.358 3.602 3.960 0.001 0.000 0.253 161 G C 0.113 175.228 174.900 0.359 0.000 0.979 161 G CA 0.850 46.079 45.100 0.214 0.000 0.641 161 G HN 0.480 nan 8.290 nan 0.000 0.530 162 K N 1.139 121.697 120.400 0.265 0.000 2.213 162 K HA 0.549 4.869 4.320 0.001 0.000 0.270 162 K C 0.201 176.790 176.600 -0.018 0.000 1.002 162 K CA -0.640 55.751 56.287 0.174 0.000 0.868 162 K CB 1.120 33.662 32.500 0.069 0.000 1.093 162 K HN 0.345 nan 8.250 nan 0.000 0.454 163 E N 2.609 122.574 120.200 -0.392 0.000 2.376 163 E HA 0.155 4.505 4.350 0.001 0.000 0.266 163 E C -0.659 175.604 176.600 -0.562 0.000 1.009 163 E CA -0.478 55.287 56.400 -1.057 0.000 0.902 163 E CB 0.532 29.382 29.700 -1.417 0.000 0.972 163 E HN 0.368 nan 8.360 nan 0.000 0.439 164 V N 2.260 121.845 119.914 -0.549 0.000 2.715 164 V HA 0.432 4.552 4.120 0.001 0.000 0.310 164 V C -0.474 175.297 176.094 -0.538 0.000 1.054 164 V CA -0.421 61.656 62.300 -0.371 0.000 0.928 164 V CB 1.693 33.396 31.823 -0.199 0.000 1.007 164 V HN 0.861 nan 8.190 nan 0.000 0.437 165 H N 0.786 119.789 119.070 -0.111 0.000 3.091 165 H HA 0.353 4.909 4.556 0.001 0.000 0.249 165 H C 1.365 176.643 175.328 -0.083 0.000 0.985 165 H CA 0.712 56.713 56.048 -0.079 0.000 1.177 165 H CB 0.561 30.282 29.762 -0.068 0.000 1.456 165 H HN 0.727 nan 8.280 nan 0.000 0.467 166 S N 0.453 116.157 115.700 0.008 0.000 2.533 166 S HA 0.336 4.807 4.470 0.001 0.000 0.282 166 S C 1.365 175.904 174.600 -0.102 0.000 1.304 166 S CA 0.689 58.863 58.200 -0.044 0.000 1.063 166 S CB -0.090 63.072 63.200 -0.063 0.000 0.881 166 S HN 0.842 nan 8.310 nan 0.000 0.493 167 G N 2.756 111.500 108.800 -0.094 0.000 2.160 167 G HA2 -0.189 3.771 3.960 0.001 0.000 0.251 167 G HA3 -0.189 3.771 3.960 0.001 0.000 0.251 167 G C -0.077 174.722 174.900 -0.170 0.000 1.008 167 G CA 0.264 45.287 45.100 -0.129 0.000 0.724 167 G HN 0.975 nan 8.290 nan 0.000 0.514 168 V N -0.036 119.804 119.914 -0.125 0.000 2.769 168 V HA 0.804 4.924 4.120 0.001 0.000 0.312 168 V C 0.497 176.584 176.094 -0.012 0.000 1.061 168 V CA -0.246 61.983 62.300 -0.118 0.000 0.931 168 V CB 2.136 33.902 31.823 -0.095 0.000 1.010 168 V HN 1.321 nan 8.190 nan 0.000 0.433 169 C N 1.069 120.389 119.300 0.034 0.000 3.006 169 C HA 0.810 5.270 4.460 0.001 0.000 0.359 169 C C -0.410 174.651 174.990 0.118 0.000 1.103 169 C CA -0.412 58.647 59.018 0.068 0.000 1.286 169 C CB 0.786 28.547 27.740 0.036 0.000 1.694 169 C HN 0.804 nan 8.230 nan 0.000 0.511 170 T N 2.714 117.340 114.554 0.120 0.000 2.856 170 T HA 0.466 4.816 4.350 0.001 0.000 0.283 170 T C -0.597 174.162 174.700 0.097 0.000 1.008 170 T CA -0.103 62.075 62.100 0.129 0.000 0.997 170 T CB 1.172 70.117 68.868 0.129 0.000 0.992 170 T HN 0.797 nan 8.240 nan 0.000 0.454 171 D N 4.260 124.719 120.400 0.097 0.000 2.533 171 D HA 0.015 4.655 4.640 0.001 0.000 0.236 171 D C -0.943 175.405 176.300 0.080 0.000 1.137 171 D CA -1.185 52.865 54.000 0.083 0.000 0.867 171 D CB 0.870 41.725 40.800 0.092 0.000 1.170 171 D HN 0.289 nan 8.370 nan 0.000 0.474 172 P HA -0.161 nan 4.420 nan 0.000 0.218 172 P C -0.072 177.269 177.300 0.068 0.000 1.149 172 P CA 1.245 64.382 63.100 0.062 0.000 0.817 172 P CB 0.635 32.364 31.700 0.048 0.000 0.785 173 Q N -0.825 119.019 119.800 0.074 0.000 2.345 173 Q HA 0.478 4.819 4.340 0.001 0.000 0.275 173 Q C -2.801 173.259 176.000 0.099 0.000 1.063 173 Q CA -2.310 53.540 55.803 0.078 0.000 0.819 173 Q CB 2.069 30.850 28.738 0.071 0.000 1.356 173 Q HN -0.051 nan 8.270 nan 0.000 0.418 174 P HA 0.160 nan 4.420 nan 0.000 0.274 174 P C -1.298 176.118 177.300 0.193 0.000 1.246 174 P CA -0.508 62.688 63.100 0.160 0.000 0.795 174 P CB 0.460 32.239 31.700 0.133 0.000 1.006 175 L N -1.702 119.637 121.223 0.193 0.000 2.330 175 L HA 0.623 4.964 4.340 0.001 0.000 0.271 175 L C -0.325 176.622 176.870 0.128 0.000 1.013 175 L CA -0.688 54.243 54.840 0.152 0.000 0.816 175 L CB 0.932 43.036 42.059 0.074 0.000 1.287 175 L HN 0.082 nan 8.230 nan 0.000 0.435 176 K N 1.409 121.824 120.400 0.026 0.000 2.297 176 K HA 0.206 4.526 4.320 0.001 0.000 0.286 176 K C 0.306 176.813 176.600 -0.155 0.000 1.053 176 K CA -0.119 56.059 56.287 -0.182 0.000 0.940 176 K CB 1.291 33.678 32.500 -0.187 0.000 1.019 176 K HN 0.724 nan 8.250 nan 0.000 0.475 177 E N 1.886 121.958 120.200 -0.214 0.000 2.208 177 E HA -0.144 4.206 4.350 0.001 0.000 0.193 177 E C -0.102 176.410 176.600 -0.146 0.000 0.988 177 E CA 0.914 57.220 56.400 -0.158 0.000 0.828 177 E CB 0.272 29.867 29.700 -0.175 0.000 0.763 177 E HN 0.455 nan 8.360 nan 0.000 0.478 178 Q N -0.074 119.619 119.800 -0.178 0.000 2.932 178 Q HA 0.143 4.484 4.340 0.001 0.000 0.248 178 Q C -2.224 173.696 176.000 -0.133 0.000 0.982 178 Q CA -1.623 54.094 55.803 -0.143 0.000 0.730 178 Q CB 1.610 30.255 28.738 -0.156 0.000 1.249 178 Q HN -0.032 nan 8.270 nan 0.000 0.476 179 P HA -0.300 nan 4.420 nan 0.000 0.219 179 P C 1.001 178.267 177.300 -0.056 0.000 1.158 179 P CA 1.802 64.861 63.100 -0.069 0.000 0.895 179 P CB 0.317 31.991 31.700 -0.044 0.000 0.792 180 A N -2.170 120.617 122.820 -0.054 0.000 2.119 180 A HA -0.023 4.297 4.320 0.001 0.000 0.217 180 A C 0.894 178.450 177.584 -0.047 0.000 1.153 180 A CA 0.674 52.687 52.037 -0.041 0.000 0.692 180 A CB -0.913 18.065 19.000 -0.037 0.000 0.799 180 A HN 0.077 nan 8.150 nan 0.000 0.458 181 L N 0.970 122.148 121.223 -0.075 0.000 2.326 181 L HA 0.213 4.553 4.340 0.001 0.000 0.278 181 L C 1.289 178.114 176.870 -0.076 0.000 1.092 181 L CA 0.060 54.849 54.840 -0.086 0.000 0.810 181 L CB 0.910 42.892 42.059 -0.128 0.000 1.153 181 L HN 0.530 nan 8.230 nan 0.000 0.439 182 N N 0.619 119.293 118.700 -0.044 0.000 2.309 182 N HA -0.147 4.594 4.740 0.001 0.000 0.182 182 N C 0.172 175.685 175.510 0.006 0.000 1.018 182 N CA 1.171 54.226 53.050 0.008 0.000 0.876 182 N CB -0.232 38.274 38.487 0.032 0.000 0.972 182 N HN 0.637 nan 8.380 nan 0.000 0.434 183 D N -1.128 119.190 120.400 -0.135 0.000 2.643 183 D HA 0.155 4.796 4.640 0.001 0.000 0.244 183 D C -0.388 175.579 176.300 -0.555 0.000 1.257 183 D CA -0.634 53.113 54.000 -0.422 0.000 0.831 183 D CB -0.120 40.358 40.800 -0.535 0.000 1.043 183 D HN 0.163 nan 8.370 nan 0.000 0.488 184 S N 0.269 115.762 115.700 -0.346 0.000 2.563 184 S HA 0.109 4.579 4.470 0.001 0.000 0.284 184 S C 0.560 174.868 174.600 -0.487 0.000 1.331 184 S CA -0.528 57.434 58.200 -0.396 0.000 1.047 184 S CB 0.566 63.539 63.200 -0.379 0.000 0.859 184 S HN 0.229 nan 8.310 nan 0.000 0.514 185 R N 1.598 121.854 120.500 -0.406 0.000 2.615 185 R HA 0.356 4.697 4.340 0.001 0.000 0.270 185 R C -0.912 175.076 176.300 -0.521 0.000 1.081 185 R CA -0.064 55.841 56.100 -0.324 0.000 1.154 185 R CB 0.400 30.500 30.300 -0.334 0.000 1.063 185 R HN 0.633 nan 8.270 nan 0.000 0.519 186 Y N -0.719 119.285 120.300 -0.493 0.000 2.587 186 Y HA 0.641 5.191 4.550 0.001 0.000 0.337 186 Y C 0.013 175.454 175.900 -0.765 0.000 1.065 186 Y CA -0.882 56.811 58.100 -0.680 0.000 1.126 186 Y CB 2.068 39.971 38.460 -0.928 0.000 1.279 186 Y HN 0.588 nan 8.280 nan 0.000 0.489 187 A N 1.697 124.423 122.820 -0.157 0.000 2.414 187 A HA 0.812 5.132 4.320 0.001 0.000 0.306 187 A C -2.219 175.498 177.584 0.221 0.000 1.054 187 A CA -0.620 51.454 52.037 0.061 0.000 0.724 187 A CB 1.542 20.567 19.000 0.040 0.000 1.267 187 A HN 0.633 nan 8.150 nan 0.000 0.418 188 L N 1.738 123.164 121.223 0.338 0.000 2.455 188 L HA 0.779 5.119 4.340 0.001 0.000 0.264 188 L C -0.119 176.859 176.870 0.180 0.000 0.968 188 L CA 0.195 55.197 54.840 0.270 0.000 0.827 188 L CB 2.288 44.548 42.059 0.335 0.000 1.317 188 L HN 0.998 nan 8.230 nan 0.000 0.407 189 S N 2.446 118.228 115.700 0.137 0.000 2.600 189 S HA 0.942 5.413 4.470 0.001 0.000 0.300 189 S C -0.704 173.982 174.600 0.142 0.000 1.087 189 S CA -0.502 57.772 58.200 0.124 0.000 0.965 189 S CB 1.867 65.123 63.200 0.093 0.000 1.089 189 S HN 0.844 nan 8.310 nan 0.000 0.496 190 S N 0.166 115.986 115.700 0.199 0.000 2.556 190 S HA 0.749 5.219 4.470 0.001 0.000 0.271 190 S C -1.641 173.204 174.600 0.409 0.000 1.135 190 S CA -0.883 57.500 58.200 0.305 0.000 0.858 190 S CB 1.182 64.606 63.200 0.372 0.000 1.114 190 S HN 0.829 nan 8.310 nan 0.000 0.468 191 R N 1.345 122.018 120.500 0.288 0.000 2.670 191 R HA 0.759 5.099 4.340 0.001 0.000 0.289 191 R C -1.488 174.676 176.300 -0.228 0.000 0.965 191 R CA -0.725 55.424 56.100 0.082 0.000 0.899 191 R CB 1.596 31.895 30.300 -0.002 0.000 1.173 191 R HN 0.425 nan 8.270 nan 0.000 0.456 192 L N 1.318 122.186 121.223 -0.593 0.000 2.404 192 L HA 0.539 4.879 4.340 0.001 0.000 0.272 192 L C -1.087 175.490 176.870 -0.487 0.000 0.980 192 L CA -0.377 53.954 54.840 -0.848 0.000 0.836 192 L CB 1.515 42.564 42.059 -1.684 0.000 1.238 192 L HN 0.601 nan 8.230 nan 0.000 0.408 193 R N 4.400 124.711 120.500 -0.315 0.000 2.387 193 R HA 0.837 5.178 4.340 0.001 0.000 0.314 193 R C -1.149 175.058 176.300 -0.157 0.000 0.958 193 R CA -0.542 55.432 56.100 -0.210 0.000 0.846 193 R CB 1.520 31.731 30.300 -0.147 0.000 1.147 193 R HN 0.643 nan 8.270 nan 0.000 0.447 194 V N 0.460 120.318 119.914 -0.093 0.000 3.155 194 V HA 0.646 4.767 4.120 0.001 0.000 0.313 194 V C -0.071 176.054 176.094 0.053 0.000 1.162 194 V CA -0.990 61.299 62.300 -0.019 0.000 1.048 194 V CB 1.721 33.626 31.823 0.135 0.000 1.092 194 V HN 0.875 nan 8.190 nan 0.000 0.447 195 S N 0.879 116.636 115.700 0.096 0.000 2.585 195 S HA 0.541 5.012 4.470 0.001 0.000 0.273 195 S C 1.336 176.066 174.600 0.217 0.000 1.339 195 S CA 0.100 58.375 58.200 0.125 0.000 1.028 195 S CB 1.103 64.376 63.200 0.122 0.000 0.906 195 S HN 1.955 nan 8.310 nan 0.000 0.528 196 A N 2.105 125.028 122.820 0.172 0.000 1.940 196 A HA -0.077 4.244 4.320 0.001 0.000 0.219 196 A C 2.449 180.186 177.584 0.255 0.000 1.176 196 A CA 2.140 54.310 52.037 0.221 0.000 0.631 196 A CB -2.024 17.067 19.000 0.153 0.000 0.814 196 A HN 1.197 nan 8.150 nan 0.000 0.446 197 T N -3.366 111.309 114.554 0.201 0.000 2.788 197 T HA -0.176 4.174 4.350 0.001 0.000 0.268 197 T C 1.709 176.533 174.700 0.206 0.000 1.044 197 T CA 1.506 63.707 62.100 0.169 0.000 1.139 197 T CB -0.526 68.424 68.868 0.137 0.000 0.867 197 T HN 0.316 nan 8.240 nan 0.000 0.454 198 F N 0.664 120.705 119.950 0.151 0.000 2.146 198 F HA 0.104 4.631 4.527 0.001 0.000 0.298 198 F C 2.328 178.301 175.800 0.289 0.000 1.096 198 F CA 0.957 59.070 58.000 0.188 0.000 1.275 198 F CB -0.349 38.771 39.000 0.200 0.000 1.008 198 F HN 0.293 nan 8.300 nan 0.000 0.480 199 W N 1.299 122.783 121.300 0.306 0.000 2.402 199 W HA -0.179 4.481 4.660 0.001 0.000 0.286 199 W C 1.382 177.973 176.519 0.120 0.000 1.221 199 W CA 1.305 58.769 57.345 0.198 0.000 1.257 199 W CB -0.351 29.144 29.460 0.058 0.000 1.120 199 W HN 0.168 nan 8.180 nan 0.000 0.551 200 Q N -0.018 119.731 119.800 -0.085 0.000 2.482 200 Q HA -0.084 4.256 4.340 0.001 0.000 0.209 200 Q C 0.094 175.981 176.000 -0.188 0.000 0.961 200 Q CA 0.402 56.095 55.803 -0.185 0.000 0.945 200 Q CB -0.159 28.578 28.738 -0.001 0.000 1.012 200 Q HN -0.023 nan 8.270 nan 0.000 0.515 201 D N 0.628 120.911 120.400 -0.195 0.000 2.347 201 D HA 0.078 4.719 4.640 0.001 0.000 0.235 201 D C -1.998 174.204 176.300 -0.164 0.000 1.149 201 D CA -2.315 51.580 54.000 -0.175 0.000 0.850 201 D CB 1.487 42.149 40.800 -0.230 0.000 1.061 201 D HN -0.102 nan 8.370 nan 0.000 0.487 202 P HA -0.056 nan 4.420 nan 0.000 0.226 202 P C 1.068 178.455 177.300 0.145 0.000 1.146 202 P CA 0.534 63.620 63.100 -0.023 0.000 0.773 202 P CB 0.339 32.001 31.700 -0.063 0.000 0.772 203 R N -1.002 119.545 120.500 0.078 0.000 2.240 203 R HA 0.102 4.442 4.340 0.001 0.000 0.203 203 R C 0.371 176.765 176.300 0.157 0.000 1.011 203 R CA 0.231 56.440 56.100 0.182 0.000 1.007 203 R CB -1.088 29.239 30.300 0.045 0.000 0.911 203 R HN 0.402 nan 8.270 nan 0.000 0.468 204 N N 1.236 119.891 118.700 -0.076 0.000 2.458 204 N HA -0.003 4.737 4.740 0.001 0.000 0.270 204 N C -0.547 174.669 175.510 -0.490 0.000 1.102 204 N CA 0.040 52.856 53.050 -0.389 0.000 0.967 204 N CB 0.708 38.768 38.487 -0.711 0.000 1.078 204 N HN 0.134 nan 8.380 nan 0.000 0.471 205 H N 3.565 122.077 119.070 -0.929 0.000 2.481 205 H HA 0.277 4.833 4.556 0.001 0.000 0.333 205 H C -1.208 173.670 175.328 -0.750 0.000 1.066 205 H CA -0.720 54.631 56.048 -1.162 0.000 1.209 205 H CB 0.608 29.556 29.762 -1.358 0.000 1.445 205 H HN 0.407 nan 8.280 nan 0.000 0.488 206 F N 4.407 124.082 119.950 -0.458 0.000 2.444 206 F HA 0.410 4.938 4.527 0.001 0.000 0.342 206 F C 0.346 175.995 175.800 -0.252 0.000 1.121 206 F CA -0.814 57.096 58.000 -0.150 0.000 0.997 206 F CB 1.535 40.640 39.000 0.174 0.000 1.130 206 F HN 0.374 nan 8.300 nan 0.000 0.454 207 R N 2.769 123.299 120.500 0.049 0.000 2.575 207 R HA 0.675 5.016 4.340 0.001 0.000 0.293 207 R C -1.846 174.517 176.300 0.105 0.000 0.983 207 R CA -0.491 55.610 56.100 0.002 0.000 0.887 207 R CB 1.717 31.947 30.300 -0.116 0.000 1.184 207 R HN 0.874 nan 8.270 nan 0.000 0.445 208 c N 5.467 123.984 118.600 -0.138 0.000 2.322 208 c HA 0.527 5.097 4.570 0.001 0.000 0.324 208 c C -0.757 173.186 174.090 -0.245 0.000 1.284 208 c CA -0.266 55.778 56.329 -0.474 0.000 1.606 208 c CB 0.957 42.932 42.510 -0.891 0.000 2.251 208 c HN 0.962 nan 8.230 nan 0.000 0.502 209 Q N 4.361 124.064 119.800 -0.160 0.000 2.394 209 Q HA 0.826 5.166 4.340 0.001 0.000 0.273 209 Q C -1.866 174.060 176.000 -0.123 0.000 1.089 209 Q CA -0.827 54.905 55.803 -0.119 0.000 0.812 209 Q CB 1.989 30.668 28.738 -0.098 0.000 1.353 209 Q HN 0.480 nan 8.270 nan 0.000 0.438 210 V N 1.969 121.799 119.914 -0.139 0.000 2.443 210 V HA 0.283 4.403 4.120 0.001 0.000 0.293 210 V C -0.688 175.310 176.094 -0.159 0.000 1.021 210 V CA -0.658 61.548 62.300 -0.157 0.000 0.848 210 V CB 1.452 33.154 31.823 -0.202 0.000 0.998 210 V HN 0.863 nan 8.190 nan 0.000 0.424 211 Q N 3.788 123.481 119.800 -0.177 0.000 2.279 211 Q HA 0.503 4.843 4.340 0.001 0.000 0.256 211 Q C -1.490 174.303 176.000 -0.344 0.000 0.937 211 Q CA -0.438 55.197 55.803 -0.279 0.000 0.933 211 Q CB 1.173 29.706 28.738 -0.341 0.000 1.189 211 Q HN 0.661 nan 8.270 nan 0.000 0.417 212 F N 4.577 124.233 119.950 -0.491 0.000 2.467 212 F HA 0.407 4.934 4.527 0.001 0.000 0.336 212 F C -1.805 173.714 175.800 -0.468 0.000 1.123 212 F CA -0.831 56.921 58.000 -0.413 0.000 0.964 212 F CB 0.865 39.710 39.000 -0.258 0.000 1.136 212 F HN 0.492 nan 8.300 nan 0.000 0.447 213 Y N 5.312 125.056 120.300 -0.926 0.000 2.367 213 Y HA 0.586 5.136 4.550 0.001 0.000 0.342 213 Y C 0.668 175.952 175.900 -1.028 0.000 0.979 213 Y CA 0.017 57.675 58.100 -0.737 0.000 1.161 213 Y CB 1.228 39.325 38.460 -0.604 0.000 1.155 213 Y HN 0.790 nan 8.280 nan 0.000 0.503 214 G N 2.322 110.782 108.800 -0.566 0.000 3.291 214 G HA2 0.503 4.464 3.960 0.001 0.000 0.173 214 G HA3 0.503 4.464 3.960 0.001 0.000 0.173 214 G C -0.700 174.152 174.900 -0.080 0.000 1.099 214 G CA -0.982 43.904 45.100 -0.356 0.000 0.794 214 G HN 0.416 nan 8.290 nan 0.000 0.651 215 L N 0.847 122.050 121.223 -0.033 0.000 2.466 215 L HA 0.450 4.791 4.340 0.001 0.000 0.257 215 L C 0.896 177.753 176.870 -0.020 0.000 1.189 215 L CA -0.335 54.495 54.840 -0.016 0.000 0.813 215 L CB 1.294 43.326 42.059 -0.045 0.000 1.118 215 L HN 0.421 nan 8.230 nan 0.000 0.471 216 S N -0.218 115.484 115.700 0.003 0.000 2.610 216 S HA 0.120 4.590 4.470 0.001 0.000 0.273 216 S C 0.360 174.958 174.600 -0.004 0.000 1.274 216 S CA -0.650 57.553 58.200 0.004 0.000 1.023 216 S CB 0.732 63.942 63.200 0.017 0.000 0.962 216 S HN 0.611 nan 8.310 nan 0.000 0.523 217 E N 2.746 122.943 120.200 -0.006 0.000 2.705 217 E HA 0.107 4.458 4.350 0.001 0.000 0.272 217 E C -0.049 176.558 176.600 0.011 0.000 1.528 217 E CA -0.055 56.341 56.400 -0.007 0.000 1.750 217 E CB -0.154 29.540 29.700 -0.010 0.000 1.439 217 E HN 0.424 nan 8.360 nan 0.000 0.449 218 N N 0.130 118.842 118.700 0.021 0.000 1.952 218 N HA -0.007 4.733 4.740 0.001 0.000 0.231 218 N C -0.401 175.137 175.510 0.047 0.000 1.378 218 N CA -0.053 53.015 53.050 0.030 0.000 0.828 218 N CB 0.818 39.319 38.487 0.023 0.000 1.097 218 N HN 0.134 nan 8.380 nan 0.000 0.476 219 D N 2.239 122.674 120.400 0.058 0.000 2.382 219 D HA 0.042 4.682 4.640 0.001 0.000 0.240 219 D C 0.341 176.719 176.300 0.131 0.000 1.146 219 D CA 0.505 54.559 54.000 0.090 0.000 0.897 219 D CB 1.161 42.023 40.800 0.104 0.000 1.197 219 D HN -0.034 nan 8.370 nan 0.000 0.432 220 E N 1.103 121.384 120.200 0.135 0.000 2.290 220 E HA 0.100 4.450 4.350 0.001 0.000 0.277 220 E C -0.381 176.366 176.600 0.245 0.000 1.035 220 E CA -0.029 56.456 56.400 0.141 0.000 0.873 220 E CB 1.158 30.903 29.700 0.076 0.000 1.029 220 E HN 0.431 nan 8.360 nan 0.000 0.419 221 W N 3.272 124.571 121.300 -0.001 0.000 2.587 221 W HA 0.169 4.829 4.660 0.001 0.000 0.324 221 W C -0.493 176.021 176.519 -0.010 0.000 1.008 221 W CA -0.452 56.889 57.345 -0.007 0.000 1.265 221 W CB 1.839 31.294 29.460 -0.007 0.000 1.328 221 W HN 0.341 nan 8.180 nan 0.000 0.432 222 T N 4.680 118.960 114.554 -0.457 0.000 3.308 222 T HA 0.176 4.527 4.350 0.001 0.000 0.270 222 T C -0.211 174.206 174.700 -0.470 0.000 0.992 222 T CA 0.079 61.978 62.100 -0.334 0.000 0.931 222 T CB -0.195 68.549 68.868 -0.207 0.000 1.142 222 T HN 0.369 nan 8.240 nan 0.000 0.525 223 Q N 1.511 120.847 119.800 -0.774 0.000 2.257 223 Q HA 0.272 4.612 4.340 0.001 0.000 0.262 223 Q C 0.186 176.125 176.000 -0.102 0.000 0.997 223 Q CA -0.559 54.946 55.803 -0.497 0.000 0.873 223 Q CB 1.458 29.777 28.738 -0.699 0.000 1.312 223 Q HN 0.534 nan 8.270 nan 0.000 0.450 224 D N 0.704 121.084 120.400 -0.033 0.000 2.663 224 D HA -0.004 4.636 4.640 0.001 0.000 0.243 224 D C 0.081 176.441 176.300 0.101 0.000 1.218 224 D CA -0.023 53.999 54.000 0.036 0.000 0.846 224 D CB 0.085 40.893 40.800 0.014 0.000 1.014 224 D HN 0.432 nan 8.370 nan 0.000 0.476 225 R N -1.850 118.772 120.500 0.203 0.000 2.774 225 R HA 0.643 4.983 4.340 0.001 0.000 0.272 225 R C -1.048 175.430 176.300 0.297 0.000 1.000 225 R CA -1.060 55.173 56.100 0.222 0.000 0.906 225 R CB 0.962 31.392 30.300 0.216 0.000 1.227 225 R HN -0.123 nan 8.270 nan 0.000 0.468 226 A N 2.114 125.005 122.820 0.120 0.000 2.540 226 A HA 0.066 4.386 4.320 0.001 0.000 0.239 226 A C 0.037 177.481 177.584 -0.233 0.000 1.061 226 A CA 0.055 52.092 52.037 -0.001 0.000 0.758 226 A CB 0.112 19.090 19.000 -0.036 0.000 0.991 226 A HN 0.744 nan 8.150 nan 0.000 0.502 227 K N 3.803 123.922 120.400 -0.467 0.000 2.447 227 K HA 0.109 4.429 4.320 0.001 0.000 0.281 227 K C -2.037 174.147 176.600 -0.694 0.000 1.031 227 K CA -1.087 54.537 56.287 -1.106 0.000 1.019 227 K CB 0.462 32.573 32.500 -0.647 0.000 0.918 227 K HN 0.464 nan 8.250 nan 0.000 0.476 228 P HA -0.006 nan 4.420 nan 0.000 0.230 228 P C -0.093 177.150 177.300 -0.095 0.000 1.791 228 P CA -0.288 62.622 63.100 -0.316 0.000 1.020 228 P CB -0.235 31.301 31.700 -0.274 0.000 1.977 229 V N -0.405 119.440 119.914 -0.115 0.000 3.264 229 V HA 0.364 4.484 4.120 0.001 0.000 0.304 229 V C 0.629 176.729 176.094 0.011 0.000 1.086 229 V CA -0.338 61.926 62.300 -0.060 0.000 1.090 229 V CB -0.362 31.413 31.823 -0.080 0.000 1.112 229 V HN 0.138 nan 8.190 nan 0.000 0.472 230 T N 3.965 118.488 114.554 -0.052 0.000 2.934 230 T HA 0.394 4.744 4.350 0.001 0.000 0.306 230 T C -0.015 174.638 174.700 -0.079 0.000 1.042 230 T CA 0.462 62.493 62.100 -0.116 0.000 1.145 230 T CB -0.248 68.550 68.868 -0.116 0.000 0.982 230 T HN 1.073 nan 8.240 nan 0.000 0.544 231 Q N 1.702 121.449 119.800 -0.089 0.000 2.804 231 Q HA 0.550 4.891 4.340 0.001 0.000 0.302 231 Q C -1.865 174.070 176.000 -0.108 0.000 0.885 231 Q CA -1.006 54.752 55.803 -0.076 0.000 0.759 231 Q CB 1.050 29.773 28.738 -0.025 0.000 1.465 231 Q HN 0.514 nan 8.270 nan 0.000 0.432 232 I N 1.437 121.943 120.570 -0.107 0.000 2.404 232 I HA 0.506 4.677 4.170 0.001 0.000 0.293 232 I C -0.919 175.138 176.117 -0.099 0.000 0.992 232 I CA -1.194 60.034 61.300 -0.120 0.000 1.149 232 I CB 2.116 40.037 38.000 -0.132 0.000 1.315 232 I HN 0.399 nan 8.210 nan 0.000 0.446 233 V N 5.330 125.181 119.914 -0.104 0.000 2.448 233 V HA 0.551 4.671 4.120 0.001 0.000 0.295 233 V C -0.111 175.922 176.094 -0.101 0.000 1.025 233 V CA -0.390 61.853 62.300 -0.094 0.000 0.859 233 V CB 1.727 33.492 31.823 -0.098 0.000 0.988 233 V HN 0.872 nan 8.190 nan 0.000 0.431 234 S N 3.200 118.849 115.700 -0.085 0.000 2.632 234 S HA 1.001 5.471 4.470 0.001 0.000 0.289 234 S C -0.603 173.960 174.600 -0.062 0.000 1.115 234 S CA -0.412 57.735 58.200 -0.089 0.000 0.889 234 S CB 2.451 65.597 63.200 -0.091 0.000 1.116 234 S HN 1.466 nan 8.310 nan 0.000 0.486 235 A N 0.715 123.495 122.820 -0.065 0.000 2.539 235 A HA 0.877 5.198 4.320 0.001 0.000 0.296 235 A C -0.892 176.694 177.584 0.003 0.000 1.073 235 A CA -0.836 51.182 52.037 -0.031 0.000 0.700 235 A CB 1.490 20.454 19.000 -0.060 0.000 1.296 235 A HN 1.092 nan 8.150 nan 0.000 0.405 236 E N 0.006 120.249 120.200 0.072 0.000 2.446 236 E HA 0.849 5.200 4.350 0.001 0.000 0.276 236 E C -0.686 176.044 176.600 0.216 0.000 0.969 236 E CA -0.929 55.548 56.400 0.128 0.000 0.800 236 E CB 2.093 31.904 29.700 0.185 0.000 1.341 236 E HN 1.581 nan 8.360 nan 0.000 0.460 237 A N 0.285 123.273 122.820 0.280 0.000 2.606 237 A HA 0.646 4.967 4.320 0.001 0.000 0.293 237 A C -2.235 175.620 177.584 0.450 0.000 1.082 237 A CA -0.862 51.423 52.037 0.413 0.000 0.685 237 A CB 0.927 20.185 19.000 0.429 0.000 1.284 237 A HN 0.556 nan 8.150 nan 0.000 0.408 238 W N 0.339 121.858 121.300 0.365 0.000 2.706 238 W HA 0.589 5.249 4.660 0.001 0.000 0.346 238 W C 0.808 177.279 176.519 -0.081 0.000 1.071 238 W CA 0.283 57.777 57.345 0.249 0.000 1.206 238 W CB 1.872 31.394 29.460 0.103 0.000 1.413 238 W HN 1.112 nan 8.180 nan 0.000 0.542 239 G N 1.459 110.272 108.800 0.021 0.000 2.699 239 G HA2 0.524 4.484 3.960 0.001 0.000 0.246 239 G HA3 0.524 4.484 3.960 0.001 0.000 0.246 239 G C -0.771 173.762 174.900 -0.611 0.000 1.219 239 G CA -0.642 43.984 45.100 -0.790 0.000 0.866 239 G HN 0.563 nan 8.290 nan 0.000 0.572 240 R N -0.695 119.307 120.500 -0.830 0.000 2.535 240 R HA 0.601 4.941 4.340 0.001 0.000 0.274 240 R C 0.551 176.704 176.300 -0.245 0.000 1.090 240 R CA -0.269 55.623 56.100 -0.346 0.000 0.930 240 R CB 1.310 31.517 30.300 -0.155 0.000 1.223 240 R HN 0.491 nan 8.270 nan 0.000 0.441 241 A N 2.196 124.941 122.820 -0.125 0.000 2.032 241 A HA -0.134 4.187 4.320 0.001 0.000 0.221 241 A C 0.172 177.753 177.584 -0.004 0.000 1.165 241 A CA 1.570 53.571 52.037 -0.060 0.000 0.645 241 A CB -0.742 18.234 19.000 -0.039 0.000 0.807 241 A HN 0.872 nan 8.150 nan 0.000 0.453 242 D N 0.000 120.410 120.400 0.016 0.000 6.856 242 D HA 0.000 4.640 4.640 0.001 0.000 0.175 242 D CA 0.000 54.040 54.000 0.067 0.000 0.868 242 D CB 0.000 40.845 40.800 0.075 0.000 0.688 242 D HN 0.000 nan 8.370 nan 0.000 0.683