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 1gnh_1_F DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 T N 0.006 114.568 114.554 0.015 0.000 2.841 2 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 2 T C -0.792 173.860 174.700 -0.080 0.000 1.000 2 T CA -0.607 61.491 62.100 -0.003 0.000 0.977 2 T CB 1.535 70.458 68.868 0.092 0.000 0.979 2 T HN 0.120 nan 8.240 nan 0.000 0.446 3 D N 3.231 123.575 120.400 -0.093 0.000 2.422 3 D HA 0.128 4.768 4.640 -0.000 0.000 0.227 3 D C 0.673 176.842 176.300 -0.218 0.000 1.190 3 D CA -0.441 53.481 54.000 -0.131 0.000 0.905 3 D CB 0.540 41.295 40.800 -0.076 0.000 1.034 3 D HN 0.268 nan 8.370 nan 0.000 0.507 4 M N 1.415 120.748 119.600 -0.445 0.000 2.633 4 M HA 0.026 4.506 4.480 -0.000 0.000 0.226 4 M C 0.479 176.593 176.300 -0.310 0.000 1.137 4 M CA 0.081 54.970 55.300 -0.685 0.000 1.020 4 M CB -1.063 30.507 32.600 -1.717 0.000 1.675 4 M HN 0.092 nan 8.290 nan 0.000 0.500 5 S N 1.008 116.652 115.700 -0.092 0.000 2.563 5 S HA 0.057 4.527 4.470 -0.000 0.000 0.294 5 S C 1.189 175.834 174.600 0.075 0.000 1.279 5 S CA 0.208 58.467 58.200 0.097 0.000 1.069 5 S CB 0.295 63.522 63.200 0.044 0.000 0.828 5 S HN 0.523 nan 8.310 nan 0.000 0.497 6 R N 0.322 120.898 120.500 0.126 0.000 3.989 6 R HA -0.174 4.166 4.340 -0.000 0.000 0.377 6 R C -0.762 175.524 176.300 -0.022 0.000 1.158 6 R CA 1.446 57.562 56.100 0.026 0.000 1.035 6 R CB -1.465 28.825 30.300 -0.017 0.000 1.557 6 R HN 0.636 nan 8.270 nan 0.000 0.551 7 K N -0.931 119.505 120.400 0.060 0.000 2.350 7 K HA 0.859 5.179 4.320 -0.000 0.000 0.241 7 K C -1.047 175.600 176.600 0.078 0.000 0.994 7 K CA -0.387 55.887 56.287 -0.021 0.000 0.839 7 K CB 2.112 34.545 32.500 -0.112 0.000 1.244 7 K HN 0.130 nan 8.250 nan 0.000 0.443 8 A N 1.131 123.918 122.820 -0.054 0.000 2.549 8 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 8 A C -1.674 175.886 177.584 -0.041 0.000 1.061 8 A CA -0.726 51.330 52.037 0.031 0.000 0.690 8 A CB 0.568 19.515 19.000 -0.088 0.000 1.287 8 A HN 0.480 nan 8.150 nan 0.000 0.402 9 F N 0.823 120.881 119.950 0.179 0.000 2.396 9 F HA 0.502 5.029 4.527 -0.000 0.000 0.343 9 F C 0.591 176.308 175.800 -0.139 0.000 1.104 9 F CA -0.311 57.657 58.000 -0.052 0.000 1.161 9 F CB 1.889 40.830 39.000 -0.098 0.000 1.146 9 F HN 0.369 nan 8.300 nan 0.000 0.522 10 V N 5.561 125.445 119.914 -0.049 0.000 2.443 10 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 10 V C -1.341 174.665 176.094 -0.148 0.000 1.021 10 V CA -0.730 61.552 62.300 -0.029 0.000 0.848 10 V CB 0.736 32.607 31.823 0.080 0.000 0.998 10 V HN 0.521 nan 8.190 nan 0.000 0.424 11 F N 8.087 128.142 119.950 0.175 0.000 2.309 11 F HA 0.502 5.029 4.527 -0.000 0.000 0.366 11 F C -1.548 174.317 175.800 0.109 0.000 1.104 11 F CA -2.196 55.875 58.000 0.120 0.000 1.179 11 F CB 1.241 40.279 39.000 0.063 0.000 1.437 11 F HN 0.401 nan 8.300 nan 0.000 0.528 12 P HA -0.117 nan 4.420 nan 0.000 0.218 12 P C -0.481 176.901 177.300 0.137 0.000 1.149 12 P CA 1.307 64.512 63.100 0.175 0.000 0.817 12 P CB 0.191 32.003 31.700 0.188 0.000 0.785 13 K N -1.185 119.309 120.400 0.157 0.000 2.512 13 K HA 0.384 4.704 4.320 -0.000 0.000 0.263 13 K C -0.768 175.891 176.600 0.099 0.000 0.966 13 K CA -1.036 55.315 56.287 0.108 0.000 0.851 13 K CB 1.566 34.122 32.500 0.093 0.000 1.395 13 K HN -0.274 nan 8.250 nan 0.000 0.440 14 E N 1.724 121.965 120.200 0.068 0.000 2.406 14 E HA 0.014 4.364 4.350 -0.000 0.000 0.258 14 E C -0.809 175.827 176.600 0.060 0.000 1.043 14 E CA 0.119 56.551 56.400 0.054 0.000 0.929 14 E CB 0.453 30.181 29.700 0.047 0.000 0.969 14 E HN 0.629 nan 8.360 nan 0.000 0.462 15 S N 2.785 118.517 115.700 0.053 0.000 2.704 15 S HA 0.328 4.798 4.470 -0.000 0.000 0.296 15 S C -0.063 174.574 174.600 0.063 0.000 1.138 15 S CA -0.872 57.366 58.200 0.063 0.000 0.875 15 S CB 1.746 64.992 63.200 0.077 0.000 1.151 15 S HN 0.528 nan 8.310 nan 0.000 0.500 16 D N -0.699 119.756 120.400 0.092 0.000 2.489 16 D HA 0.157 4.797 4.640 -0.000 0.000 0.231 16 D C 1.490 177.912 176.300 0.204 0.000 1.114 16 D CA 1.079 55.158 54.000 0.131 0.000 0.842 16 D CB 0.523 41.391 40.800 0.113 0.000 1.133 16 D HN 0.697 nan 8.370 nan 0.000 0.506 17 T N -3.036 111.620 114.554 0.170 0.000 2.969 17 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 17 T C 0.784 175.600 174.700 0.193 0.000 1.021 17 T CA -0.261 61.972 62.100 0.221 0.000 1.003 17 T CB 0.154 69.106 68.868 0.139 0.000 1.040 17 T HN -0.181 nan 8.240 nan 0.000 0.492 18 S N 2.410 118.178 115.700 0.113 0.000 2.523 18 S HA 0.625 5.094 4.470 -0.000 0.000 0.275 18 S C -0.850 173.822 174.600 0.121 0.000 1.281 18 S CA -0.730 57.525 58.200 0.092 0.000 1.050 18 S CB -0.033 63.277 63.200 0.184 0.000 0.937 18 S HN 0.713 nan 8.310 nan 0.000 0.492 19 Y N -1.109 119.205 120.300 0.024 0.000 2.765 19 Y HA 0.624 5.174 4.550 -0.000 0.000 0.350 19 Y C -2.014 173.894 175.900 0.012 0.000 1.196 19 Y CA -1.426 56.639 58.100 -0.058 0.000 1.119 19 Y CB 0.487 38.717 38.460 -0.384 0.000 1.368 19 Y HN 0.280 nan 8.280 nan 0.000 0.463 20 V N 2.144 122.161 119.914 0.171 0.000 2.531 20 V HA 0.575 4.695 4.120 -0.000 0.000 0.301 20 V C -0.500 175.678 176.094 0.139 0.000 1.034 20 V CA -0.558 61.722 62.300 -0.032 0.000 0.865 20 V CB 1.593 33.157 31.823 -0.431 0.000 0.995 20 V HN 0.850 nan 8.190 nan 0.000 0.424 21 S N 4.932 120.734 115.700 0.171 0.000 2.480 21 S HA 0.705 5.175 4.470 -0.000 0.000 0.286 21 S C -0.807 173.888 174.600 0.157 0.000 1.180 21 S CA -0.451 57.851 58.200 0.169 0.000 1.075 21 S CB 0.579 63.895 63.200 0.192 0.000 0.996 21 S HN 0.451 nan 8.310 nan 0.000 0.487 22 L N 5.628 126.934 121.223 0.139 0.000 2.307 22 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 22 L C -0.162 176.786 176.870 0.129 0.000 1.023 22 L CA -0.192 54.764 54.840 0.193 0.000 0.810 22 L CB 1.586 43.796 42.059 0.252 0.000 1.231 22 L HN 0.557 nan 8.230 nan 0.000 0.423 23 K N 3.640 124.122 120.400 0.138 0.000 2.281 23 K HA 0.700 5.020 4.320 -0.000 0.000 0.272 23 K C -0.610 176.059 176.600 0.114 0.000 1.048 23 K CA -0.300 56.045 56.287 0.097 0.000 0.898 23 K CB 1.653 34.199 32.500 0.076 0.000 1.128 23 K HN 0.589 nan 8.250 nan 0.000 0.460 24 A N 4.593 127.480 122.820 0.111 0.000 2.304 24 A HA 0.478 4.798 4.320 -0.000 0.000 0.323 24 A C -2.008 175.642 177.584 0.111 0.000 1.195 24 A CA -1.349 50.767 52.037 0.131 0.000 0.826 24 A CB 0.474 19.581 19.000 0.178 0.000 1.184 24 A HN 0.446 nan 8.150 nan 0.000 0.496 25 P HA 0.257 nan 4.420 nan 0.000 0.219 25 P C -0.942 176.419 177.300 0.102 0.000 1.832 25 P CA -0.172 62.982 63.100 0.090 0.000 1.014 25 P CB -0.050 31.696 31.700 0.077 0.000 1.939 26 L N 2.506 123.799 121.223 0.117 0.000 2.326 26 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 26 L C 1.590 178.527 176.870 0.111 0.000 1.092 26 L CA 0.635 55.554 54.840 0.132 0.000 0.810 26 L CB 1.248 43.410 42.059 0.172 0.000 1.153 26 L HN 0.228 nan 8.230 nan 0.000 0.439 27 T N -0.369 114.250 114.554 0.107 0.000 3.098 27 T HA 0.277 4.627 4.350 -0.000 0.000 0.246 27 T C 0.691 175.447 174.700 0.093 0.000 0.983 27 T CA -0.301 61.852 62.100 0.089 0.000 1.094 27 T CB 0.199 69.114 68.868 0.077 0.000 1.035 27 T HN 0.194 nan 8.240 nan 0.000 0.456 28 K N 3.332 123.795 120.400 0.106 0.000 2.143 28 K HA 0.454 4.774 4.320 -0.000 0.000 0.272 28 K C -2.607 174.072 176.600 0.132 0.000 1.001 28 K CA -2.388 53.964 56.287 0.108 0.000 0.915 28 K CB 1.122 33.688 32.500 0.109 0.000 1.047 28 K HN 0.295 nan 8.250 nan 0.000 0.458 29 P HA 0.120 nan 4.420 nan 0.000 0.275 29 P C -0.468 176.942 177.300 0.184 0.000 1.228 29 P CA -0.611 62.576 63.100 0.146 0.000 0.786 29 P CB 0.580 32.344 31.700 0.107 0.000 0.927 30 L N 3.772 125.135 121.223 0.234 0.000 2.367 30 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 30 L C 1.553 178.669 176.870 0.409 0.000 1.129 30 L CA 0.649 55.679 54.840 0.317 0.000 0.839 30 L CB -0.167 42.099 42.059 0.346 0.000 1.133 30 L HN 0.393 nan 8.230 nan 0.000 0.453 31 K N 1.912 122.515 120.400 0.338 0.000 2.374 31 K HA 0.543 4.863 4.320 -0.000 0.000 0.202 31 K C -0.079 176.554 176.600 0.055 0.000 1.040 31 K CA 0.140 56.562 56.287 0.224 0.000 1.085 31 K CB 1.198 33.766 32.500 0.113 0.000 0.873 31 K HN 0.701 nan 8.250 nan 0.000 0.539 32 A N 0.688 123.674 122.820 0.276 0.000 2.522 32 A HA 0.651 4.971 4.320 -0.000 0.000 0.291 32 A C -1.696 176.174 177.584 0.476 0.000 1.039 32 A CA -0.933 51.200 52.037 0.161 0.000 0.643 32 A CB 0.644 19.641 19.000 -0.005 0.000 1.310 32 A HN 0.130 nan 8.150 nan 0.000 0.436 33 F N -2.431 117.668 119.950 0.248 0.000 2.799 33 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 33 F C -0.908 174.956 175.800 0.105 0.000 1.155 33 F CA -0.454 57.659 58.000 0.189 0.000 0.916 33 F CB 1.046 40.178 39.000 0.220 0.000 1.294 33 F HN 0.627 nan 8.300 nan 0.000 0.447 34 T N 2.062 116.778 114.554 0.270 0.000 2.991 34 T HA 0.611 4.961 4.350 -0.000 0.000 0.303 34 T C -1.708 173.166 174.700 0.291 0.000 1.015 34 T CA -0.716 61.427 62.100 0.071 0.000 1.007 34 T CB 1.575 70.283 68.868 -0.267 0.000 1.034 34 T HN 1.275 nan 8.240 nan 0.000 0.446 35 V N 2.818 122.817 119.914 0.143 0.000 2.577 35 V HA 0.764 4.884 4.120 -0.000 0.000 0.303 35 V C -0.969 175.038 176.094 -0.145 0.000 1.042 35 V CA -0.414 61.890 62.300 0.008 0.000 0.872 35 V CB 0.615 32.293 31.823 -0.241 0.000 0.998 35 V HN 1.092 nan 8.190 nan 0.000 0.423 36 c N 6.903 125.453 118.600 -0.083 0.000 2.561 36 c HA 0.990 5.560 4.570 -0.000 0.000 0.319 36 c C -0.365 173.569 174.090 -0.259 0.000 1.198 36 c CA -0.682 55.502 56.329 -0.241 0.000 1.665 36 c CB 0.768 43.211 42.510 -0.113 0.000 2.258 36 c HN 1.195 nan 8.230 nan 0.000 0.493 37 L N 0.042 121.026 121.223 -0.399 0.000 2.838 37 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 37 L C -1.169 175.518 176.870 -0.305 0.000 1.040 37 L CA -0.535 54.148 54.840 -0.261 0.000 0.906 37 L CB 1.218 43.191 42.059 -0.143 0.000 1.501 37 L HN 0.710 nan 8.230 nan 0.000 0.407 38 H N 0.234 119.131 119.070 -0.290 0.000 2.529 38 H HA 0.829 5.385 4.556 -0.000 0.000 0.348 38 H C -1.478 173.577 175.328 -0.455 0.000 1.079 38 H CA -0.247 55.465 56.048 -0.561 0.000 1.198 38 H CB 1.719 30.816 29.762 -1.107 0.000 1.521 38 H HN 0.697 nan 8.280 nan 0.000 0.514 39 F N 2.217 121.977 119.950 -0.317 0.000 2.626 39 F HA 0.536 5.063 4.527 -0.000 0.000 0.311 39 F C -2.300 173.553 175.800 0.090 0.000 1.088 39 F CA -1.177 56.786 58.000 -0.062 0.000 0.949 39 F CB 1.465 40.503 39.000 0.064 0.000 1.322 39 F HN 0.414 nan 8.300 nan 0.000 0.461 40 Y N 1.736 122.138 120.300 0.169 0.000 2.287 40 Y HA 0.592 5.142 4.550 -0.000 0.000 0.325 40 Y C -1.247 174.739 175.900 0.144 0.000 1.139 40 Y CA -1.004 57.150 58.100 0.089 0.000 1.167 40 Y CB 1.211 39.846 38.460 0.292 0.000 1.158 40 Y HN 1.093 nan 8.280 nan 0.000 0.434 41 T N 3.122 117.721 114.554 0.076 0.000 2.865 41 T HA 0.379 4.729 4.350 -0.000 0.000 0.294 41 T C -0.203 174.399 174.700 -0.163 0.000 1.119 41 T CA -0.366 61.641 62.100 -0.156 0.000 1.007 41 T CB 1.955 70.662 68.868 -0.268 0.000 1.225 41 T HN 0.731 nan 8.240 nan 0.000 0.515 42 E N 0.883 120.979 120.200 -0.173 0.000 2.526 42 E HA 0.194 4.544 4.350 -0.000 0.000 0.208 42 E C 1.137 177.711 176.600 -0.044 0.000 0.997 42 E CA -0.031 56.313 56.400 -0.093 0.000 0.961 42 E CB 0.234 29.880 29.700 -0.091 0.000 1.030 42 E HN 0.366 nan 8.360 nan 0.000 0.483 43 L N 0.502 121.682 121.223 -0.071 0.000 2.141 43 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 43 L C 2.051 179.042 176.870 0.203 0.000 1.094 43 L CA 1.349 56.224 54.840 0.057 0.000 0.763 43 L CB -0.832 41.253 42.059 0.044 0.000 0.908 43 L HN 0.062 nan 8.230 nan 0.000 0.437 44 S N -0.427 115.376 115.700 0.172 0.000 2.441 44 S HA -0.301 4.169 4.470 -0.000 0.000 0.249 44 S C 1.961 176.734 174.600 0.289 0.000 1.097 44 S CA 1.921 60.142 58.200 0.036 0.000 1.080 44 S CB -0.558 62.407 63.200 -0.391 0.000 0.914 44 S HN 0.536 nan 8.310 nan 0.000 0.464 45 S N -0.004 115.799 115.700 0.172 0.000 2.528 45 S HA 0.038 4.508 4.470 -0.000 0.000 0.219 45 S C 1.987 176.677 174.600 0.151 0.000 0.985 45 S CA 0.976 59.272 58.200 0.161 0.000 0.914 45 S CB 0.044 63.303 63.200 0.099 0.000 0.776 45 S HN 0.882 nan 8.310 nan 0.000 0.526 46 T N 0.284 114.934 114.554 0.160 0.000 3.125 46 T HA 0.268 4.617 4.350 -0.000 0.000 0.252 46 T C 0.553 175.339 174.700 0.144 0.000 0.981 46 T CA -0.481 61.696 62.100 0.129 0.000 1.069 46 T CB 0.204 69.130 68.868 0.097 0.000 1.091 46 T HN 0.456 nan 8.240 nan 0.000 0.460 47 R N 0.138 120.753 120.500 0.191 0.000 2.885 47 R HA 0.785 5.125 4.340 -0.000 0.000 0.260 47 R C 0.021 176.461 176.300 0.234 0.000 1.107 47 R CA -0.939 55.271 56.100 0.184 0.000 0.978 47 R CB 0.756 31.149 30.300 0.156 0.000 1.227 47 R HN 0.178 nan 8.270 nan 0.000 0.473 48 G N -0.335 108.558 108.800 0.155 0.000 2.502 48 G HA2 0.573 4.533 3.960 -0.000 0.000 0.305 48 G HA3 0.573 4.533 3.960 -0.000 0.000 0.305 48 G C -1.392 173.421 174.900 -0.146 0.000 1.190 48 G CA -0.648 44.431 45.100 -0.035 0.000 0.933 48 G HN 0.645 nan 8.290 nan 0.000 0.503 49 Y N -2.079 117.780 120.300 -0.735 0.000 2.641 49 Y HA 0.696 5.246 4.550 -0.000 0.000 0.333 49 Y C -0.383 174.951 175.900 -0.944 0.000 1.174 49 Y CA -1.644 56.105 58.100 -0.585 0.000 1.057 49 Y CB 1.075 39.381 38.460 -0.256 0.000 1.322 49 Y HN 0.586 nan 8.280 nan 0.000 0.457 50 S N 1.560 117.205 115.700 -0.092 0.000 2.475 50 S HA 0.533 5.003 4.470 -0.000 0.000 0.281 50 S C 0.292 174.941 174.600 0.082 0.000 1.198 50 S CA -0.548 57.710 58.200 0.096 0.000 1.063 50 S CB 0.120 63.449 63.200 0.214 0.000 0.972 50 S HN 0.728 nan 8.310 nan 0.000 0.486 51 I N 3.208 123.849 120.570 0.118 0.000 2.512 51 I HA 0.297 4.467 4.170 -0.000 0.000 0.247 51 I C -0.053 176.202 176.117 0.230 0.000 1.094 51 I CA 0.362 61.712 61.300 0.083 0.000 1.427 51 I CB 0.178 38.169 38.000 -0.015 0.000 1.149 51 I HN 0.559 nan 8.210 nan 0.000 0.438 52 F N 0.607 120.620 119.950 0.105 0.000 2.562 52 F HA 0.482 5.009 4.527 -0.000 0.000 0.319 52 F C -0.451 175.428 175.800 0.133 0.000 1.154 52 F CA -0.727 57.346 58.000 0.123 0.000 0.931 52 F CB 1.778 40.868 39.000 0.150 0.000 1.198 52 F HN -0.365 nan 8.300 nan 0.000 0.444 53 S N 6.197 121.687 115.700 -0.349 0.000 2.669 53 S HA 0.371 4.841 4.470 -0.000 0.000 0.315 53 S C -1.778 172.601 174.600 -0.369 0.000 1.106 53 S CA -0.295 57.760 58.200 -0.243 0.000 1.107 53 S CB 0.155 63.276 63.200 -0.131 0.000 0.990 53 S HN 0.584 nan 8.310 nan 0.000 0.471 54 Y N 4.622 124.686 120.300 -0.394 0.000 2.417 54 Y HA 0.658 5.208 4.550 -0.000 0.000 0.336 54 Y C -0.164 175.633 175.900 -0.173 0.000 0.961 54 Y CA -0.438 57.475 58.100 -0.310 0.000 1.215 54 Y CB 0.660 38.993 38.460 -0.211 0.000 1.120 54 Y HN 0.741 nan 8.280 nan 0.000 0.499 55 A N 4.224 126.877 122.820 -0.279 0.000 2.356 55 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 55 A C -0.580 176.947 177.584 -0.094 0.000 1.119 55 A CA -0.580 51.370 52.037 -0.145 0.000 0.790 55 A CB 1.129 20.041 19.000 -0.146 0.000 1.273 55 A HN 0.643 nan 8.150 nan 0.000 0.452 56 T N 0.518 115.144 114.554 0.120 0.000 2.940 56 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 56 T C 0.999 175.876 174.700 0.295 0.000 1.045 56 T CA -0.733 61.517 62.100 0.251 0.000 1.018 56 T CB 1.654 70.611 68.868 0.149 0.000 1.151 56 T HN 0.622 nan 8.240 nan 0.000 0.529 57 K N 0.348 120.791 120.400 0.072 0.000 2.057 57 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 57 K C 2.389 178.975 176.600 -0.022 0.000 1.049 57 K CA 0.879 57.092 56.287 -0.123 0.000 0.931 57 K CB 0.025 32.319 32.500 -0.344 0.000 0.714 57 K HN 0.294 nan 8.250 nan 0.000 0.440 58 R N 1.127 121.627 120.500 -0.001 0.000 2.090 58 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 58 R C 0.258 176.581 176.300 0.039 0.000 1.110 58 R CA 1.117 57.226 56.100 0.015 0.000 0.973 58 R CB 0.274 30.588 30.300 0.024 0.000 0.869 58 R HN 0.070 nan 8.270 nan 0.000 0.440 59 Q N 1.053 120.893 119.800 0.066 0.000 2.303 59 Q HA 0.086 4.426 4.340 -0.000 0.000 0.267 59 Q C -0.231 175.801 176.000 0.054 0.000 1.011 59 Q CA -0.426 55.412 55.803 0.058 0.000 0.740 59 Q CB 1.734 30.524 28.738 0.088 0.000 1.250 59 Q HN 0.220 nan 8.270 nan 0.000 0.458 60 D N 2.566 122.980 120.400 0.024 0.000 2.219 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 60 D C -0.518 175.773 176.300 -0.015 0.000 0.970 60 D CA 0.736 54.742 54.000 0.008 0.000 0.851 60 D CB 0.165 40.958 40.800 -0.011 0.000 0.943 60 D HN 0.623 nan 8.370 nan 0.000 0.488 61 N N 0.332 119.015 118.700 -0.028 0.000 2.914 61 N HA 0.077 4.817 4.740 -0.000 0.000 0.304 61 N C 0.294 175.771 175.510 -0.055 0.000 1.727 61 N CA -0.252 52.767 53.050 -0.051 0.000 0.986 61 N CB 1.173 39.604 38.487 -0.093 0.000 1.297 61 N HN -0.051 nan 8.380 nan 0.000 0.490 62 E N 1.093 121.307 120.200 0.023 0.000 2.051 62 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 62 E C 0.083 176.637 176.600 -0.076 0.000 0.991 62 E CA 1.072 57.505 56.400 0.055 0.000 0.799 62 E CB 0.249 30.110 29.700 0.268 0.000 0.748 62 E HN 0.542 nan 8.360 nan 0.000 0.449 63 I N -0.597 119.950 120.570 -0.038 0.000 2.627 63 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 63 I C -2.189 173.946 176.117 0.031 0.000 1.202 63 I CA -0.993 60.232 61.300 -0.126 0.000 1.050 63 I CB 1.766 39.574 38.000 -0.319 0.000 1.264 63 I HN -0.017 nan 8.210 nan 0.000 0.429 64 L N 7.826 129.049 121.223 0.000 0.000 2.464 64 L HA 0.722 5.062 4.340 -0.000 0.000 0.266 64 L C -1.853 175.171 176.870 0.256 0.000 0.965 64 L CA -0.291 54.629 54.840 0.134 0.000 0.833 64 L CB 1.828 43.910 42.059 0.039 0.000 1.296 64 L HN 0.636 nan 8.230 nan 0.000 0.405 65 I N 5.026 125.856 120.570 0.434 0.000 2.339 65 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 65 I C -1.109 175.286 176.117 0.463 0.000 0.994 65 I CA -0.341 61.277 61.300 0.531 0.000 1.191 65 I CB 1.486 39.813 38.000 0.545 0.000 1.343 65 I HN 0.523 nan 8.210 nan 0.000 0.458 66 F N 6.527 126.624 119.950 0.244 0.000 2.613 66 F HA 0.456 4.983 4.527 -0.000 0.000 0.310 66 F C -1.551 174.294 175.800 0.074 0.000 1.085 66 F CA -0.729 57.337 58.000 0.112 0.000 0.945 66 F CB 2.429 41.441 39.000 0.021 0.000 1.298 66 F HN 0.449 nan 8.300 nan 0.000 0.455 67 W N 5.984 126.825 121.300 -0.765 0.000 2.294 67 W HA 0.488 5.148 4.660 -0.000 0.000 0.314 67 W C -1.232 174.933 176.519 -0.590 0.000 1.044 67 W CA -0.851 56.056 57.345 -0.730 0.000 1.284 67 W CB 1.583 30.306 29.460 -1.228 0.000 1.231 67 W HN 0.632 nan 8.180 nan 0.000 0.419 68 S N 5.855 121.165 115.700 -0.650 0.000 2.422 68 S HA 0.169 4.639 4.470 -0.000 0.000 0.298 68 S C 0.091 174.252 174.600 -0.732 0.000 1.118 68 S CA -0.661 57.321 58.200 -0.364 0.000 1.083 68 S CB 1.516 64.639 63.200 -0.128 0.000 0.971 68 S HN 0.466 nan 8.310 nan 0.000 0.478 69 K N 2.163 122.321 120.400 -0.402 0.000 2.548 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.277 69 K C -0.008 176.466 176.600 -0.211 0.000 1.001 69 K CA 1.204 57.387 56.287 -0.174 0.000 1.102 69 K CB -0.275 32.244 32.500 0.031 0.000 0.848 69 K HN 0.877 nan 8.250 nan 0.000 0.487 70 D N 1.726 122.049 120.400 -0.129 0.000 2.978 70 D HA -0.250 4.390 4.640 -0.000 0.000 0.205 70 D C 0.841 177.020 176.300 -0.202 0.000 1.093 70 D CA 1.681 55.619 54.000 -0.103 0.000 1.006 70 D CB -0.813 39.953 40.800 -0.055 0.000 1.116 70 D HN 0.612 nan 8.370 nan 0.000 0.419 71 I N -1.726 118.603 120.570 -0.401 0.000 3.632 71 I HA 0.462 4.632 4.170 -0.000 0.000 0.246 71 I C 1.573 177.391 176.117 -0.498 0.000 1.125 71 I CA 0.651 61.727 61.300 -0.372 0.000 1.519 71 I CB 0.460 38.264 38.000 -0.326 0.000 1.555 71 I HN 0.198 nan 8.210 nan 0.000 0.452 72 G N -0.434 107.814 108.800 -0.919 0.000 2.373 72 G HA2 0.068 4.028 3.960 -0.000 0.000 0.250 72 G HA3 0.068 4.028 3.960 -0.000 0.000 0.250 72 G C -1.806 172.590 174.900 -0.841 0.000 1.304 72 G CA -0.823 43.703 45.100 -0.957 0.000 0.948 72 G HN -0.052 nan 8.290 nan 0.000 0.474 73 Y N 0.903 121.136 120.300 -0.112 0.000 2.335 73 Y HA 0.587 5.137 4.550 -0.000 0.000 0.331 73 Y C 0.991 176.851 175.900 -0.066 0.000 1.094 73 Y CA 0.448 58.547 58.100 -0.002 0.000 1.253 73 Y CB 1.831 40.219 38.460 -0.120 0.000 1.203 73 Y HN 0.434 nan 8.280 nan 0.000 0.508 74 S N 5.486 121.299 115.700 0.187 0.000 2.532 74 S HA 0.382 4.851 4.470 -0.000 0.000 0.318 74 S C -1.283 173.484 174.600 0.278 0.000 1.083 74 S CA -0.585 57.692 58.200 0.128 0.000 1.131 74 S CB -0.373 62.875 63.200 0.080 0.000 0.973 74 S HN 0.448 nan 8.310 nan 0.000 0.468 75 F N 5.432 125.450 119.950 0.113 0.000 2.385 75 F HA 0.580 5.107 4.527 -0.000 0.000 0.360 75 F C 0.168 176.030 175.800 0.103 0.000 1.122 75 F CA -0.308 57.825 58.000 0.221 0.000 1.090 75 F CB 1.423 40.660 39.000 0.396 0.000 1.150 75 F HN 0.472 nan 8.300 nan 0.000 0.472 76 T N 6.324 120.570 114.554 -0.513 0.000 2.841 76 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 76 T C -1.787 172.521 174.700 -0.654 0.000 0.991 76 T CA -0.642 61.157 62.100 -0.502 0.000 0.966 76 T CB 1.085 69.793 68.868 -0.267 0.000 0.962 76 T HN 0.707 nan 8.240 nan 0.000 0.438 77 V N 4.475 124.013 119.914 -0.627 0.000 2.577 77 V HA 0.750 4.870 4.120 -0.000 0.000 0.303 77 V C 0.697 176.428 176.094 -0.604 0.000 1.042 77 V CA 0.709 62.653 62.300 -0.593 0.000 0.872 77 V CB 0.727 32.133 31.823 -0.695 0.000 0.998 77 V HN 1.719 nan 8.190 nan 0.000 0.423 78 G N 4.315 112.790 108.800 -0.541 0.000 2.225 78 G HA2 0.089 4.049 3.960 -0.000 0.000 0.264 78 G HA3 0.089 4.049 3.960 -0.000 0.000 0.264 78 G C 1.470 176.121 174.900 -0.414 0.000 1.060 78 G CA 0.865 45.555 45.100 -0.685 0.000 0.833 78 G HN 2.644 nan 8.290 nan 0.000 0.498 79 G N -1.933 106.702 108.800 -0.274 0.000 2.245 79 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.264 79 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.264 79 G C 0.580 175.358 174.900 -0.204 0.000 0.985 79 G CA 0.913 45.894 45.100 -0.197 0.000 0.625 79 G HN 1.849 nan 8.290 nan 0.000 0.536 80 S N 0.828 116.376 115.700 -0.252 0.000 2.438 80 S HA 0.527 4.997 4.470 -0.000 0.000 0.293 80 S C 0.068 174.540 174.600 -0.214 0.000 1.141 80 S CA -0.417 57.659 58.200 -0.206 0.000 1.080 80 S CB 1.986 65.073 63.200 -0.189 0.000 0.978 80 S HN 0.530 nan 8.310 nan 0.000 0.479 81 E N 2.743 122.838 120.200 -0.175 0.000 2.283 81 E HA 0.658 5.008 4.350 -0.000 0.000 0.267 81 E C -1.024 175.493 176.600 -0.138 0.000 1.045 81 E CA -0.511 55.789 56.400 -0.166 0.000 0.884 81 E CB 0.915 30.518 29.700 -0.160 0.000 1.106 81 E HN 0.586 nan 8.360 nan 0.000 0.408 82 I N 2.559 123.051 120.570 -0.130 0.000 2.841 82 I HA 0.246 4.416 4.170 -0.000 0.000 0.298 82 I C -1.929 174.023 176.117 -0.276 0.000 1.304 82 I CA -0.896 60.296 61.300 -0.181 0.000 1.019 82 I CB 1.653 39.582 38.000 -0.119 0.000 1.282 82 I HN 0.441 nan 8.210 nan 0.000 0.432 83 L N 6.022 126.994 121.223 -0.418 0.000 2.346 83 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 83 L C -1.298 175.164 176.870 -0.680 0.000 1.007 83 L CA -0.180 54.405 54.840 -0.425 0.000 0.818 83 L CB 1.583 43.484 42.059 -0.262 0.000 1.284 83 L HN 0.291 nan 8.230 nan 0.000 0.424 84 F N 1.612 121.469 119.950 -0.154 0.000 2.434 84 F HA 0.365 4.892 4.527 -0.000 0.000 0.367 84 F C 0.442 176.187 175.800 -0.092 0.000 1.093 84 F CA -0.864 57.045 58.000 -0.153 0.000 1.085 84 F CB 0.820 39.616 39.000 -0.340 0.000 1.322 84 F HN 0.397 nan 8.300 nan 0.000 0.452 85 E N 2.235 122.457 120.200 0.037 0.000 2.415 85 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 85 E C -0.662 175.979 176.600 0.069 0.000 0.995 85 E CA 0.015 56.411 56.400 -0.008 0.000 0.915 85 E CB 1.645 31.326 29.700 -0.032 0.000 0.951 85 E HN 0.204 nan 8.360 nan 0.000 0.449 86 V N 6.073 126.012 119.914 0.041 0.000 2.439 86 V HA 0.090 4.210 4.120 -0.000 0.000 0.277 86 V C -1.231 174.936 176.094 0.121 0.000 1.008 86 V CA -1.042 61.347 62.300 0.149 0.000 0.846 86 V CB 1.324 33.338 31.823 0.318 0.000 1.031 86 V HN 0.667 nan 8.190 nan 0.000 0.441 87 P HA -0.093 nan 4.420 nan 0.000 0.212 87 P C 0.458 177.820 177.300 0.104 0.000 1.180 87 P CA 0.800 63.943 63.100 0.073 0.000 0.906 87 P CB 0.717 32.447 31.700 0.051 0.000 0.782 88 E N 0.598 120.860 120.200 0.104 0.000 2.052 88 E HA 0.287 4.637 4.350 -0.000 0.000 0.283 88 E C -0.917 175.760 176.600 0.127 0.000 1.071 88 E CA -0.525 55.934 56.400 0.100 0.000 0.851 88 E CB 0.813 30.557 29.700 0.073 0.000 1.066 88 E HN -0.160 nan 8.360 nan 0.000 0.396 89 V N 4.440 124.439 119.914 0.142 0.000 2.465 89 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 89 V C -0.160 175.970 176.094 0.061 0.000 1.045 89 V CA 0.099 62.471 62.300 0.121 0.000 0.938 89 V CB 1.731 33.646 31.823 0.154 0.000 0.986 89 V HN 0.724 nan 8.190 nan 0.000 0.467 90 T N 4.664 119.237 114.554 0.031 0.000 2.885 90 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 90 T C -0.997 173.711 174.700 0.014 0.000 1.019 90 T CA -0.371 61.745 62.100 0.028 0.000 1.010 90 T CB 1.605 70.491 68.868 0.030 0.000 1.022 90 T HN 0.736 nan 8.240 nan 0.000 0.466 91 V N 4.231 124.171 119.914 0.042 0.000 2.334 91 V HA 0.837 4.957 4.120 -0.000 0.000 0.267 91 V C -0.251 175.911 176.094 0.114 0.000 1.040 91 V CA 0.435 62.791 62.300 0.093 0.000 0.866 91 V CB -0.329 31.556 31.823 0.104 0.000 1.019 91 V HN 1.218 nan 8.190 nan 0.000 0.468 92 A N 6.758 129.630 122.820 0.087 0.000 2.569 92 A HA 0.753 5.073 4.320 -0.000 0.000 0.292 92 A C -3.282 174.099 177.584 -0.339 0.000 1.032 92 A CA -1.081 50.866 52.037 -0.151 0.000 0.669 92 A CB 1.159 20.097 19.000 -0.105 0.000 1.290 92 A HN 0.600 nan 8.150 nan 0.000 0.422 93 P HA 0.369 nan 4.420 nan 0.000 0.269 93 P C -0.663 176.456 177.300 -0.301 0.000 1.209 93 P CA -0.007 62.824 63.100 -0.448 0.000 0.776 93 P CB 0.949 32.501 31.700 -0.245 0.000 0.876 94 V N 2.614 122.252 119.914 -0.460 0.000 2.876 94 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 94 V C -1.513 174.287 176.094 -0.492 0.000 1.085 94 V CA -0.698 61.338 62.300 -0.440 0.000 0.945 94 V CB 1.909 33.440 31.823 -0.487 0.000 1.017 94 V HN 0.620 nan 8.190 nan 0.000 0.428 95 H N 5.934 124.691 119.070 -0.522 0.000 2.505 95 H HA 0.759 5.315 4.556 -0.000 0.000 0.338 95 H C -0.573 174.489 175.328 -0.444 0.000 1.057 95 H CA -0.273 55.368 56.048 -0.679 0.000 1.202 95 H CB 1.565 30.821 29.762 -0.844 0.000 1.466 95 H HN 0.887 nan 8.280 nan 0.000 0.499 96 I N 1.851 121.939 120.570 -0.805 0.000 2.689 96 I HA 0.621 4.791 4.170 -0.000 0.000 0.299 96 I C -1.219 174.400 176.117 -0.830 0.000 1.059 96 I CA -0.870 59.993 61.300 -0.727 0.000 1.055 96 I CB 1.970 39.608 38.000 -0.603 0.000 1.243 96 I HN 0.518 nan 8.210 nan 0.000 0.425 97 c N 2.969 121.140 118.600 -0.716 0.000 2.482 97 c HA 0.827 5.397 4.570 -0.000 0.000 0.317 97 c C 0.058 173.787 174.090 -0.601 0.000 1.197 97 c CA -0.151 55.834 56.329 -0.573 0.000 1.432 97 c CB 1.749 43.947 42.510 -0.520 0.000 2.062 97 c HN 0.903 nan 8.230 nan 0.000 0.471 98 T N 1.982 116.225 114.554 -0.519 0.000 2.912 98 T HA 0.829 5.179 4.350 -0.000 0.000 0.299 98 T C -0.816 173.677 174.700 -0.346 0.000 1.052 98 T CA -0.183 61.594 62.100 -0.538 0.000 0.996 98 T CB 1.248 69.679 68.868 -0.728 0.000 1.070 98 T HN 0.958 nan 8.240 nan 0.000 0.465 99 S N 2.830 118.326 115.700 -0.339 0.000 2.564 99 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 99 S C -1.693 172.751 174.600 -0.260 0.000 1.124 99 S CA -1.003 57.001 58.200 -0.326 0.000 0.869 99 S CB 1.633 64.685 63.200 -0.247 0.000 1.105 99 S HN 0.917 nan 8.310 nan 0.000 0.472 100 W N 1.531 122.438 121.300 -0.656 0.000 3.032 100 W HA 0.687 5.347 4.660 -0.000 0.000 0.335 100 W C -1.603 174.767 176.519 -0.248 0.000 1.154 100 W CA -0.468 56.649 57.345 -0.381 0.000 1.204 100 W CB 1.457 30.715 29.460 -0.336 0.000 1.416 100 W HN 0.947 nan 8.180 nan 0.000 0.521 101 E N 3.742 123.333 120.200 -1.015 0.000 2.244 101 E HA 0.227 4.577 4.350 -0.000 0.000 0.260 101 E C 0.177 176.036 176.600 -1.235 0.000 0.884 101 E CA -0.127 55.716 56.400 -0.930 0.000 0.777 101 E CB 2.304 31.755 29.700 -0.415 0.000 1.197 101 E HN 0.467 nan 8.360 nan 0.000 0.416 102 S N 3.620 118.542 115.700 -1.298 0.000 2.359 102 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 102 S C 1.913 176.363 174.600 -0.250 0.000 1.035 102 S CA 1.966 59.771 58.200 -0.657 0.000 1.018 102 S CB -0.258 62.805 63.200 -0.229 0.000 0.876 102 S HN 0.654 nan 8.310 nan 0.000 0.448 103 A N 0.460 123.150 122.820 -0.217 0.000 2.042 103 A HA -0.102 4.218 4.320 -0.000 0.000 0.222 103 A C 2.299 179.837 177.584 -0.077 0.000 1.167 103 A CA 2.519 54.493 52.037 -0.105 0.000 0.649 103 A CB -0.655 18.291 19.000 -0.090 0.000 0.809 103 A HN 0.970 nan 8.150 nan 0.000 0.457 104 S N -4.956 110.677 115.700 -0.112 0.000 2.651 104 S HA 0.436 4.906 4.470 -0.000 0.000 0.259 104 S C 1.390 175.978 174.600 -0.021 0.000 1.073 104 S CA 1.059 59.227 58.200 -0.054 0.000 1.090 104 S CB 0.152 63.318 63.200 -0.057 0.000 1.042 104 S HN 1.999 nan 8.310 nan 0.000 0.581 105 G N 1.824 110.586 108.800 -0.062 0.000 2.179 105 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 105 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 105 G C 0.025 174.987 174.900 0.102 0.000 0.977 105 G CA 0.165 45.316 45.100 0.085 0.000 0.641 105 G HN 0.614 nan 8.290 nan 0.000 0.533 106 I N 1.159 121.729 120.570 -0.000 0.000 2.587 106 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 106 I C 0.663 176.825 176.117 0.075 0.000 1.134 106 I CA -0.013 61.311 61.300 0.040 0.000 1.410 106 I CB 1.223 39.221 38.000 -0.003 0.000 1.392 106 I HN 0.035 nan 8.210 nan 0.000 0.545 107 V N 7.333 127.354 119.914 0.177 0.000 2.495 107 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 107 V C -0.346 175.822 176.094 0.123 0.000 1.031 107 V CA -0.288 62.134 62.300 0.203 0.000 0.871 107 V CB 1.885 33.962 31.823 0.424 0.000 0.988 107 V HN 0.773 nan 8.190 nan 0.000 0.432 108 E N 5.121 125.319 120.200 -0.002 0.000 2.207 108 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 108 E C -1.771 174.711 176.600 -0.197 0.000 0.927 108 E CA -0.512 55.839 56.400 -0.082 0.000 0.799 108 E CB 2.773 32.503 29.700 0.051 0.000 1.172 108 E HN 0.657 nan 8.360 nan 0.000 0.404 109 F N 2.067 121.638 119.950 -0.631 0.000 2.579 109 F HA 0.371 4.898 4.527 -0.000 0.000 0.325 109 F C -1.743 173.681 175.800 -0.628 0.000 1.162 109 F CA -0.630 56.929 58.000 -0.734 0.000 0.946 109 F CB 0.918 39.045 39.000 -1.456 0.000 1.211 109 F HN 0.417 nan 8.300 nan 0.000 0.447 110 W N 6.367 127.276 121.300 -0.652 0.000 2.417 110 W HA 0.680 5.340 4.660 -0.000 0.000 0.315 110 W C -1.347 174.863 176.519 -0.514 0.000 1.045 110 W CA -1.043 56.022 57.345 -0.468 0.000 1.221 110 W CB 1.674 30.879 29.460 -0.426 0.000 1.309 110 W HN 0.166 nan 8.180 nan 0.000 0.453 111 V N 4.446 124.255 119.914 -0.176 0.000 2.384 111 V HA 0.199 4.319 4.120 -0.000 0.000 0.287 111 V C -0.106 175.867 176.094 -0.201 0.000 1.020 111 V CA -0.910 61.278 62.300 -0.188 0.000 0.850 111 V CB 1.387 33.178 31.823 -0.053 0.000 0.987 111 V HN 0.638 nan 8.190 nan 0.000 0.436 112 D N 4.421 124.645 120.400 -0.292 0.000 2.723 112 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 112 D C 1.344 177.108 176.300 -0.893 0.000 1.138 112 D CA 1.740 55.438 54.000 -0.502 0.000 0.676 112 D CB -1.041 39.617 40.800 -0.237 0.000 1.069 112 D HN 1.387 nan 8.370 nan 0.000 0.430 113 G N -0.864 107.457 108.800 -0.798 0.000 2.205 113 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 113 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 113 G C 0.388 175.284 174.900 -0.007 0.000 0.980 113 G CA 0.797 45.568 45.100 -0.548 0.000 0.632 113 G HN 0.470 nan 8.290 nan 0.000 0.533 114 K N 1.851 122.221 120.400 -0.050 0.000 2.235 114 K HA 0.536 4.856 4.320 -0.000 0.000 0.266 114 K C -2.284 174.178 176.600 -0.230 0.000 0.980 114 K CA -2.070 54.183 56.287 -0.056 0.000 0.849 114 K CB 2.510 34.957 32.500 -0.089 0.000 1.098 114 K HN 0.086 nan 8.250 nan 0.000 0.445 115 P HA 0.172 nan 4.420 nan 0.000 0.279 115 P C -0.823 176.104 177.300 -0.622 0.000 1.239 115 P CA -0.440 61.962 63.100 -1.163 0.000 0.789 115 P CB 1.053 31.698 31.700 -1.758 0.000 0.933 116 R N 1.332 121.490 120.500 -0.570 0.000 2.607 116 R HA 0.434 4.774 4.340 -0.000 0.000 0.261 116 R C 0.118 176.251 176.300 -0.278 0.000 1.051 116 R CA -1.061 54.852 56.100 -0.311 0.000 1.110 116 R CB 0.214 30.329 30.300 -0.309 0.000 1.158 116 R HN 0.288 nan 8.270 nan 0.000 0.543 117 V N 1.750 121.606 119.914 -0.097 0.000 3.287 117 V HA 0.072 4.192 4.120 -0.000 0.000 0.306 117 V C 1.096 177.194 176.094 0.006 0.000 1.103 117 V CA -0.034 62.234 62.300 -0.052 0.000 1.159 117 V CB 0.012 31.840 31.823 0.008 0.000 1.036 117 V HN 0.498 nan 8.190 nan 0.000 0.487 118 R N 2.015 122.513 120.500 -0.003 0.000 2.357 118 R HA 0.534 4.874 4.340 -0.000 0.000 0.296 118 R C -0.487 175.870 176.300 0.096 0.000 1.052 118 R CA -0.504 55.620 56.100 0.041 0.000 0.988 118 R CB 0.880 31.183 30.300 0.005 0.000 1.025 118 R HN 0.657 nan 8.270 nan 0.000 0.469 119 K N 0.416 120.910 120.400 0.156 0.000 2.395 119 K HA 0.340 4.660 4.320 -0.000 0.000 0.245 119 K C -0.717 175.959 176.600 0.128 0.000 1.017 119 K CA -0.710 55.652 56.287 0.124 0.000 0.852 119 K CB 2.312 34.878 32.500 0.110 0.000 1.311 119 K HN 0.317 nan 8.250 nan 0.000 0.452 120 S N 1.074 116.832 115.700 0.096 0.000 2.475 120 S HA 0.688 5.158 4.470 -0.000 0.000 0.298 120 S C -1.594 173.090 174.600 0.141 0.000 1.119 120 S CA -0.681 57.588 58.200 0.114 0.000 1.085 120 S CB 0.391 63.635 63.200 0.074 0.000 1.028 120 S HN 0.418 nan 8.310 nan 0.000 0.489 121 L N 4.491 125.846 121.223 0.221 0.000 2.705 121 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 121 L C -0.792 176.282 176.870 0.339 0.000 0.921 121 L CA -0.104 54.866 54.840 0.217 0.000 0.948 121 L CB 1.302 43.487 42.059 0.210 0.000 1.427 121 L HN 0.678 nan 8.230 nan 0.000 0.432 122 K N 2.667 123.188 120.400 0.202 0.000 3.148 122 K HA -0.213 4.107 4.320 -0.000 0.000 0.267 122 K C -0.025 176.867 176.600 0.488 0.000 0.996 122 K CA 0.947 57.381 56.287 0.245 0.000 0.737 122 K CB -0.823 31.677 32.500 0.001 0.000 1.308 122 K HN 0.804 nan 8.250 nan 0.000 0.470 123 K N 0.216 120.812 120.400 0.325 0.000 2.436 123 K HA 0.130 4.450 4.320 -0.000 0.000 0.275 123 K C 1.349 178.108 176.600 0.265 0.000 0.999 123 K CA 1.338 57.779 56.287 0.255 0.000 0.980 123 K CB 0.185 32.768 32.500 0.139 0.000 0.919 123 K HN 0.474 nan 8.250 nan 0.000 0.484 124 G N 2.530 111.465 108.800 0.224 0.000 2.284 124 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.261 124 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.261 124 G C 0.077 175.153 174.900 0.293 0.000 0.997 124 G CA 0.673 45.893 45.100 0.200 0.000 0.621 124 G HN 0.744 nan 8.290 nan 0.000 0.534 125 Y N 1.406 121.900 120.300 0.323 0.000 2.279 125 Y HA 0.479 5.029 4.550 -0.000 0.000 0.350 125 Y C 0.802 176.963 175.900 0.436 0.000 1.288 125 Y CA 1.172 59.469 58.100 0.328 0.000 1.547 125 Y CB 1.015 39.653 38.460 0.296 0.000 1.381 125 Y HN 0.363 nan 8.280 nan 0.000 0.630 126 T N 3.399 117.768 114.554 -0.308 0.000 3.143 126 T HA 0.429 4.779 4.350 -0.000 0.000 0.312 126 T C -1.785 172.801 174.700 -0.189 0.000 0.986 126 T CA -0.749 61.350 62.100 -0.003 0.000 1.024 126 T CB -0.059 68.799 68.868 -0.018 0.000 1.030 126 T HN 0.513 nan 8.240 nan 0.000 0.448 127 V N 4.633 124.684 119.914 0.228 0.000 2.637 127 V HA 0.495 4.615 4.120 -0.000 0.000 0.296 127 V C 1.653 177.855 176.094 0.180 0.000 1.046 127 V CA 0.126 62.564 62.300 0.229 0.000 1.066 127 V CB 1.014 32.945 31.823 0.181 0.000 0.968 127 V HN 1.066 nan 8.190 nan 0.000 0.483 128 G N 2.951 111.874 108.800 0.206 0.000 2.432 128 G HA2 0.362 4.322 3.960 -0.000 0.000 0.239 128 G HA3 0.362 4.322 3.960 -0.000 0.000 0.239 128 G C 0.899 175.949 174.900 0.249 0.000 1.291 128 G CA 0.209 45.421 45.100 0.185 0.000 0.863 128 G HN 1.077 nan 8.290 nan 0.000 0.560 129 A N 1.607 124.534 122.820 0.178 0.000 1.935 129 A HA 0.148 4.468 4.320 -0.000 0.000 0.214 129 A C 1.329 179.007 177.584 0.156 0.000 1.178 129 A CA 1.060 53.208 52.037 0.184 0.000 0.640 129 A CB -0.212 18.869 19.000 0.135 0.000 0.825 129 A HN 0.773 nan 8.150 nan 0.000 0.447 130 E N 0.109 120.377 120.200 0.114 0.000 2.089 130 E HA 0.629 4.979 4.350 -0.000 0.000 0.284 130 E C -0.493 176.182 176.600 0.125 0.000 1.023 130 E CA -0.241 56.221 56.400 0.103 0.000 0.819 130 E CB 0.836 30.580 29.700 0.073 0.000 1.076 130 E HN 0.314 nan 8.360 nan 0.000 0.396 131 A N 2.782 125.608 122.820 0.011 0.000 2.566 131 A HA 0.577 4.897 4.320 -0.000 0.000 0.292 131 A C -0.938 176.415 177.584 -0.385 0.000 1.112 131 A CA -0.889 51.018 52.037 -0.216 0.000 0.707 131 A CB 2.287 20.711 19.000 -0.961 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.731 116.009 115.700 -0.704 0.000 2.438 132 S HA 0.618 5.088 4.470 -0.000 0.000 0.316 132 S C -0.713 173.562 174.600 -0.540 0.000 1.084 132 S CA -0.433 57.325 58.200 -0.735 0.000 1.107 132 S CB -0.445 62.030 63.200 -1.209 0.000 0.981 132 S HN 0.434 nan 8.310 nan 0.000 0.466 133 I N 6.407 126.759 120.570 -0.363 0.000 2.330 133 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 133 I C -0.398 175.596 176.117 -0.206 0.000 1.001 133 I CA -0.420 60.699 61.300 -0.303 0.000 1.193 133 I CB 1.147 39.073 38.000 -0.123 0.000 1.345 133 I HN 0.487 nan 8.210 nan 0.000 0.461 134 I N 6.525 126.941 120.570 -0.256 0.000 2.569 134 I HA 0.382 4.552 4.170 -0.000 0.000 0.296 134 I C -0.967 175.074 176.117 -0.127 0.000 1.028 134 I CA -0.933 60.275 61.300 -0.154 0.000 1.082 134 I CB 2.423 40.286 38.000 -0.228 0.000 1.264 134 I HN 0.270 nan 8.210 nan 0.000 0.429 135 L N 4.165 125.386 121.223 -0.003 0.000 2.307 135 L HA 0.624 4.964 4.340 -0.000 0.000 0.284 135 L C 0.821 177.636 176.870 -0.091 0.000 1.023 135 L CA 0.307 55.185 54.840 0.065 0.000 0.810 135 L CB 1.119 43.325 42.059 0.244 0.000 1.231 135 L HN 0.882 nan 8.230 nan 0.000 0.423 136 G N 1.563 110.202 108.800 -0.269 0.000 2.241 136 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 136 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 136 G C 0.374 174.959 174.900 -0.524 0.000 0.998 136 G CA -0.201 44.464 45.100 -0.725 0.000 0.621 136 G HN 0.465 nan 8.290 nan 0.000 0.519 137 Q N -0.218 119.329 119.800 -0.422 0.000 2.451 137 Q HA 0.570 4.910 4.340 -0.000 0.000 0.281 137 Q C -1.080 174.769 176.000 -0.252 0.000 1.099 137 Q CA -0.749 54.773 55.803 -0.468 0.000 0.806 137 Q CB 1.752 29.811 28.738 -1.132 0.000 1.419 137 Q HN 0.261 nan 8.270 nan 0.000 0.427 138 E N 1.894 122.058 120.200 -0.060 0.000 2.081 138 E HA 0.162 4.512 4.350 -0.000 0.000 0.276 138 E C -0.980 175.719 176.600 0.165 0.000 0.950 138 E CA -0.324 56.123 56.400 0.078 0.000 0.776 138 E CB 0.783 30.575 29.700 0.153 0.000 1.094 138 E HN 0.444 nan 8.360 nan 0.000 0.402 139 Q N 2.545 122.409 119.800 0.106 0.000 2.313 139 Q HA 0.081 4.421 4.340 -0.000 0.000 0.266 139 Q C -0.216 175.793 176.000 0.015 0.000 0.989 139 Q CA 0.301 56.164 55.803 0.100 0.000 0.890 139 Q CB 0.830 29.566 28.738 -0.002 0.000 1.200 139 Q HN 0.373 nan 8.270 nan 0.000 0.396 140 D N 0.526 120.912 120.400 -0.023 0.000 2.527 140 D HA 0.106 4.746 4.640 -0.000 0.000 0.224 140 D C -0.723 175.543 176.300 -0.057 0.000 1.217 140 D CA 0.297 54.271 54.000 -0.043 0.000 0.819 140 D CB 0.773 41.549 40.800 -0.041 0.000 1.061 140 D HN 0.470 nan 8.370 nan 0.000 0.515 141 S N -0.670 114.989 115.700 -0.069 0.000 2.565 141 S HA 0.308 4.778 4.470 -0.000 0.000 0.274 141 S C -0.795 173.796 174.600 -0.014 0.000 1.144 141 S CA -0.894 57.283 58.200 -0.038 0.000 0.849 141 S CB 0.777 63.932 63.200 -0.076 0.000 1.103 141 S HN -0.055 nan 8.310 nan 0.000 0.455 142 F N 3.012 122.897 119.950 -0.107 0.000 2.474 142 F HA 0.396 4.923 4.527 -0.000 0.000 0.375 142 F C 1.647 177.376 175.800 -0.118 0.000 1.090 142 F CA 1.787 59.724 58.000 -0.104 0.000 1.044 142 F CB -0.603 38.346 39.000 -0.085 0.000 1.018 142 F HN 1.463 nan 8.300 nan 0.000 0.560 143 G N 3.219 111.795 108.800 -0.373 0.000 2.148 143 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.254 143 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.254 143 G C 0.263 174.969 174.900 -0.323 0.000 0.981 143 G CA 0.044 44.963 45.100 -0.302 0.000 0.670 143 G HN 1.484 nan 8.290 nan 0.000 0.528 144 G N -1.380 107.139 108.800 -0.467 0.000 2.650 144 G HA2 0.599 4.559 3.960 -0.000 0.000 0.310 144 G HA3 0.599 4.559 3.960 -0.000 0.000 0.310 144 G C -0.201 174.176 174.900 -0.872 0.000 1.270 144 G CA 0.432 44.946 45.100 -0.976 0.000 0.810 144 G HN 1.230 nan 8.290 nan 0.000 0.493 145 N N -0.993 117.254 118.700 -0.754 0.000 2.726 145 N HA -0.135 4.605 4.740 -0.000 0.000 0.253 145 N C -0.855 174.511 175.510 -0.239 0.000 1.059 145 N CA 0.482 53.306 53.050 -0.376 0.000 0.701 145 N CB -1.119 37.247 38.487 -0.202 0.000 0.899 145 N HN 0.406 nan 8.380 nan 0.000 0.548 146 F N 0.875 120.784 119.950 -0.069 0.000 2.445 146 F HA 0.257 4.784 4.527 -0.000 0.000 0.359 146 F C 1.278 177.066 175.800 -0.021 0.000 1.101 146 F CA -0.904 57.060 58.000 -0.060 0.000 1.177 146 F CB 0.577 39.536 39.000 -0.068 0.000 1.110 146 F HN 0.039 nan 8.300 nan 0.000 0.522 147 E N 1.600 121.912 120.200 0.187 0.000 2.115 147 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 147 E C 1.119 177.789 176.600 0.115 0.000 0.987 147 E CA -0.296 56.174 56.400 0.117 0.000 0.797 147 E CB 1.288 31.041 29.700 0.087 0.000 1.086 147 E HN 0.895 nan 8.360 nan 0.000 0.397 148 G N 2.049 110.909 108.800 0.099 0.000 2.498 148 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 148 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 148 G C 1.396 176.342 174.900 0.077 0.000 1.119 148 G CA 0.437 45.586 45.100 0.080 0.000 0.766 148 G HN 0.485 nan 8.290 nan 0.000 0.552 149 S N -0.525 115.229 115.700 0.089 0.000 2.607 149 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 149 S C 1.710 176.396 174.600 0.143 0.000 0.969 149 S CA 0.523 58.785 58.200 0.102 0.000 0.927 149 S CB -0.080 63.175 63.200 0.092 0.000 0.772 149 S HN 0.573 nan 8.310 nan 0.000 0.533 150 Q N 0.434 120.323 119.800 0.149 0.000 2.086 150 Q HA 0.293 4.633 4.340 -0.000 0.000 0.220 150 Q C -0.221 175.847 176.000 0.114 0.000 0.792 150 Q CA -0.206 55.724 55.803 0.211 0.000 1.062 150 Q CB 1.032 29.962 28.738 0.322 0.000 1.198 150 Q HN 0.292 nan 8.270 nan 0.000 0.466 151 S N 1.000 116.727 115.700 0.045 0.000 2.617 151 S HA 0.445 4.915 4.470 -0.000 0.000 0.269 151 S C -0.533 174.010 174.600 -0.095 0.000 1.292 151 S CA -0.594 57.568 58.200 -0.064 0.000 1.010 151 S CB 0.626 63.787 63.200 -0.065 0.000 0.944 151 S HN 0.341 nan 8.310 nan 0.000 0.536 152 L N 4.465 125.539 121.223 -0.247 0.000 2.295 152 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 152 L C -1.308 175.446 176.870 -0.194 0.000 1.035 152 L CA -0.236 54.442 54.840 -0.269 0.000 0.806 152 L CB 1.494 43.361 42.059 -0.320 0.000 1.214 152 L HN 0.421 nan 8.230 nan 0.000 0.426 153 V N 5.946 125.787 119.914 -0.120 0.000 2.349 153 V HA 0.961 5.081 4.120 -0.000 0.000 0.284 153 V C 0.438 176.535 176.094 0.005 0.000 1.014 153 V CA 0.332 62.636 62.300 0.008 0.000 0.826 153 V CB 0.063 31.882 31.823 -0.008 0.000 1.009 153 V HN 1.138 nan 8.190 nan 0.000 0.431 154 G N 4.404 113.290 108.800 0.144 0.000 2.373 154 G HA2 0.204 4.164 3.960 -0.000 0.000 0.250 154 G HA3 0.204 4.164 3.960 -0.000 0.000 0.250 154 G C -2.041 173.024 174.900 0.275 0.000 1.304 154 G CA -0.687 44.476 45.100 0.105 0.000 0.948 154 G HN 0.525 nan 8.290 nan 0.000 0.474 155 D N -0.253 120.339 120.400 0.320 0.000 2.269 155 D HA 0.762 5.402 4.640 -0.000 0.000 0.244 155 D C -0.356 176.321 176.300 0.628 0.000 0.992 155 D CA -0.120 54.154 54.000 0.456 0.000 0.894 155 D CB 2.476 43.545 40.800 0.449 0.000 1.248 155 D HN 0.588 nan 8.370 nan 0.000 0.468 156 I N 0.423 121.384 120.570 0.652 0.000 2.692 156 I HA 0.721 4.891 4.170 -0.000 0.000 0.293 156 I C -0.838 175.604 176.117 0.543 0.000 1.200 156 I CA -0.154 61.500 61.300 0.591 0.000 1.036 156 I CB 1.516 39.843 38.000 0.545 0.000 1.258 156 I HN 0.525 nan 8.210 nan 0.000 0.421 157 G N 3.376 112.373 108.800 0.329 0.000 2.619 157 G HA2 0.226 4.186 3.960 -0.000 0.000 0.305 157 G HA3 0.226 4.186 3.960 -0.000 0.000 0.305 157 G C -0.768 173.768 174.900 -0.607 0.000 1.330 157 G CA -0.646 44.395 45.100 -0.100 0.000 0.789 157 G HN 0.758 nan 8.290 nan 0.000 0.487 158 N N -1.535 116.265 118.700 -1.500 0.000 2.716 158 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 158 N C 0.049 175.185 175.510 -0.624 0.000 1.033 158 N CA 0.842 53.233 53.050 -1.097 0.000 0.727 158 N CB -0.807 37.579 38.487 -0.169 0.000 0.950 158 N HN 1.036 nan 8.380 nan 0.000 0.541 159 V N -0.330 119.151 119.914 -0.721 0.000 2.498 159 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 159 V C 0.228 176.365 176.094 0.071 0.000 1.048 159 V CA -0.145 62.068 62.300 -0.144 0.000 0.967 159 V CB 1.336 33.206 31.823 0.079 0.000 0.988 159 V HN 0.316 nan 8.190 nan 0.000 0.473 160 N N 5.376 124.065 118.700 -0.018 0.000 2.416 160 N HA 0.760 5.500 4.740 -0.000 0.000 0.276 160 N C -1.244 174.123 175.510 -0.238 0.000 1.261 160 N CA -0.666 52.298 53.050 -0.142 0.000 0.790 160 N CB 2.153 40.482 38.487 -0.263 0.000 1.554 160 N HN 0.901 nan 8.380 nan 0.000 0.481 161 M N 0.863 120.228 119.600 -0.391 0.000 2.322 161 M HA 0.457 4.936 4.480 -0.000 0.000 0.286 161 M C -1.996 174.186 176.300 -0.196 0.000 1.111 161 M CA -0.430 54.805 55.300 -0.110 0.000 0.941 161 M CB 1.760 34.389 32.600 0.049 0.000 1.671 161 M HN 0.526 nan 8.290 nan 0.000 0.470 162 W N 2.333 123.598 121.300 -0.059 0.000 2.719 162 W HA 0.294 4.954 4.660 -0.000 0.000 0.352 162 W C 0.074 176.571 176.519 -0.036 0.000 1.085 162 W CA -0.414 56.836 57.345 -0.158 0.000 1.187 162 W CB 1.646 30.724 29.460 -0.636 0.000 1.417 162 W HN 0.744 nan 8.180 nan 0.000 0.557 163 D N -0.255 120.333 120.400 0.313 0.000 2.328 163 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 163 D C -0.148 176.388 176.300 0.394 0.000 1.072 163 D CA 0.167 54.380 54.000 0.356 0.000 0.850 163 D CB -0.416 40.584 40.800 0.334 0.000 0.922 163 D HN 0.119 nan 8.370 nan 0.000 0.516 164 F N -1.889 118.205 119.950 0.241 0.000 2.675 164 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 164 F C -0.890 174.927 175.800 0.028 0.000 1.106 164 F CA -1.897 56.170 58.000 0.111 0.000 0.970 164 F CB 0.937 39.984 39.000 0.079 0.000 1.385 164 F HN -0.315 nan 8.300 nan 0.000 0.489 165 V N 3.316 123.295 119.914 0.109 0.000 2.385 165 V HA 0.233 4.353 4.120 -0.000 0.000 0.269 165 V C 0.028 176.051 176.094 -0.118 0.000 1.043 165 V CA -0.472 61.772 62.300 -0.093 0.000 0.906 165 V CB 0.529 32.309 31.823 -0.072 0.000 0.995 165 V HN 0.566 nan 8.190 nan 0.000 0.467 166 L N 5.164 126.143 121.223 -0.406 0.000 2.456 166 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 166 L C 0.997 177.684 176.870 -0.306 0.000 1.189 166 L CA 0.984 55.548 54.840 -0.460 0.000 0.846 166 L CB 1.163 42.726 42.059 -0.826 0.000 1.111 166 L HN 0.929 nan 8.230 nan 0.000 0.475 167 S N 3.035 118.596 115.700 -0.233 0.000 2.669 167 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 167 S C -1.890 172.538 174.600 -0.287 0.000 1.225 167 S CA -1.061 57.036 58.200 -0.172 0.000 0.991 167 S CB 0.824 63.967 63.200 -0.095 0.000 0.987 167 S HN 0.504 nan 8.310 nan 0.000 0.552 168 P HA -0.096 nan 4.420 nan 0.000 0.216 168 P C 0.757 177.882 177.300 -0.292 0.000 1.150 168 P CA 1.273 64.223 63.100 -0.250 0.000 0.837 168 P CB -0.018 31.739 31.700 0.096 0.000 0.786 169 D N -0.559 119.739 120.400 -0.170 0.000 2.117 169 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 169 D C 1.826 178.015 176.300 -0.185 0.000 0.982 169 D CA 1.087 55.007 54.000 -0.134 0.000 0.828 169 D CB -0.245 40.511 40.800 -0.073 0.000 0.967 169 D HN 0.364 nan 8.370 nan 0.000 0.464 170 E N 0.807 120.868 120.200 -0.232 0.000 2.028 170 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 170 E C 2.437 178.792 176.600 -0.409 0.000 0.988 170 E CA 0.404 56.644 56.400 -0.268 0.000 0.799 170 E CB -0.061 29.469 29.700 -0.283 0.000 0.755 170 E HN 0.259 nan 8.360 nan 0.000 0.447 171 I N 2.024 122.244 120.570 -0.583 0.000 2.399 171 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 171 I C 2.485 178.296 176.117 -0.511 0.000 1.146 171 I CA 0.813 61.668 61.300 -0.741 0.000 1.412 171 I CB -0.411 36.818 38.000 -1.284 0.000 1.076 171 I HN 0.221 nan 8.210 nan 0.000 0.432 172 N N 0.577 119.046 118.700 -0.384 0.000 2.135 172 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 172 N C 2.032 177.485 175.510 -0.095 0.000 1.027 172 N CA 2.149 55.097 53.050 -0.170 0.000 0.849 172 N CB 0.021 38.444 38.487 -0.106 0.000 1.002 172 N HN 0.404 nan 8.380 nan 0.000 0.425 173 T N -0.297 114.188 114.554 -0.114 0.000 2.788 173 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 173 T C 2.130 176.797 174.700 -0.056 0.000 1.044 173 T CA 0.917 62.988 62.100 -0.049 0.000 1.139 173 T CB -0.440 68.432 68.868 0.007 0.000 0.867 173 T HN 0.073 nan 8.240 nan 0.000 0.454 174 I N 0.703 121.155 120.570 -0.198 0.000 2.151 174 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 174 I C 2.333 178.355 176.117 -0.158 0.000 1.080 174 I CA 1.466 62.572 61.300 -0.323 0.000 1.339 174 I CB -0.871 36.802 38.000 -0.545 0.000 1.039 174 I HN 0.314 nan 8.210 nan 0.000 0.409 175 Y N 0.512 120.621 120.300 -0.318 0.000 2.114 175 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 175 Y C 2.179 177.923 175.900 -0.259 0.000 1.143 175 Y CA 1.492 59.327 58.100 -0.441 0.000 1.135 175 Y CB -0.480 37.778 38.460 -0.336 0.000 0.980 175 Y HN 0.035 nan 8.280 nan 0.000 0.499 176 L N 0.652 121.679 121.223 -0.327 0.000 2.549 176 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 176 L C 1.360 178.121 176.870 -0.182 0.000 1.158 176 L CA 1.399 56.040 54.840 -0.332 0.000 0.842 176 L CB -1.292 40.674 42.059 -0.155 0.000 0.952 176 L HN 0.523 nan 8.230 nan 0.000 0.452 177 G N -0.775 107.976 108.800 -0.081 0.000 2.452 177 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.275 177 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.275 177 G C 0.480 175.432 174.900 0.086 0.000 1.131 177 G CA -0.018 45.105 45.100 0.038 0.000 1.031 177 G HN 0.683 nan 8.290 nan 0.000 0.511 178 G N -0.051 108.851 108.800 0.170 0.000 2.705 178 G HA2 0.900 4.860 3.960 -0.000 0.000 0.299 178 G HA3 0.900 4.860 3.960 -0.000 0.000 0.299 178 G C -2.339 172.709 174.900 0.247 0.000 1.315 178 G CA -0.951 44.247 45.100 0.162 0.000 1.045 178 G HN 0.376 nan 8.290 nan 0.000 0.517 179 P HA 0.582 nan 4.420 nan 0.000 0.294 179 P C -1.471 175.944 177.300 0.192 0.000 1.294 179 P CA -0.335 62.785 63.100 0.033 0.000 0.827 179 P CB 1.296 33.002 31.700 0.009 0.000 0.992 180 F N -1.953 118.076 119.950 0.131 0.000 2.741 180 F HA 0.648 5.175 4.527 -0.000 0.000 0.313 180 F C -1.118 174.807 175.800 0.207 0.000 1.153 180 F CA -1.115 57.005 58.000 0.200 0.000 0.931 180 F CB 0.874 40.045 39.000 0.285 0.000 1.335 180 F HN 0.109 nan 8.300 nan 0.000 0.460 181 S N 2.079 118.060 115.700 0.469 0.000 2.745 181 S HA 0.614 5.084 4.470 -0.000 0.000 0.283 181 S C -2.743 172.041 174.600 0.306 0.000 1.170 181 S CA -1.116 57.252 58.200 0.280 0.000 1.119 181 S CB 0.979 64.288 63.200 0.183 0.000 1.035 181 S HN 0.420 nan 8.310 nan 0.000 0.483 182 P HA 0.274 nan 4.420 nan 0.000 0.272 182 P C -0.014 177.163 177.300 -0.205 0.000 1.240 182 P CA -0.279 62.423 63.100 -0.664 0.000 0.791 182 P CB 0.423 31.689 31.700 -0.724 0.000 0.978 183 N N -0.033 118.570 118.700 -0.161 0.000 2.305 183 N HA 0.096 4.836 4.740 -0.000 0.000 0.248 183 N C -0.188 175.364 175.510 0.070 0.000 1.290 183 N CA -0.165 52.922 53.050 0.061 0.000 0.873 183 N CB -0.170 38.452 38.487 0.225 0.000 1.261 183 N HN 0.143 nan 8.380 nan 0.000 0.504 184 V N -0.837 119.081 119.914 0.006 0.000 3.889 184 V HA 0.380 4.500 4.120 -0.000 0.000 0.184 184 V C -0.651 175.484 176.094 0.069 0.000 1.311 184 V CA 0.134 62.480 62.300 0.077 0.000 1.277 184 V CB 0.187 32.081 31.823 0.119 0.000 1.364 184 V HN 0.074 nan 8.190 nan 0.000 0.567 185 L N 2.304 123.540 121.223 0.021 0.000 2.333 185 L HA 0.633 4.973 4.340 -0.000 0.000 0.280 185 L C -0.705 176.167 176.870 0.004 0.000 1.004 185 L CA 0.044 54.933 54.840 0.081 0.000 0.820 185 L CB 1.383 43.540 42.059 0.164 0.000 1.247 185 L HN 0.260 nan 8.230 nan 0.000 0.416 186 N N 2.514 121.261 118.700 0.078 0.000 2.491 186 N HA 0.077 4.817 4.740 -0.000 0.000 0.274 186 N C 0.357 175.980 175.510 0.187 0.000 1.023 186 N CA -0.459 52.638 53.050 0.078 0.000 0.902 186 N CB 1.089 39.594 38.487 0.031 0.000 1.267 186 N HN 0.719 nan 8.380 nan 0.000 0.503 187 W N 3.986 125.305 121.300 0.031 0.000 2.468 187 W HA -0.066 4.594 4.660 -0.000 0.000 0.262 187 W C 1.361 177.897 176.519 0.028 0.000 1.241 187 W CA 0.493 57.870 57.345 0.052 0.000 1.232 187 W CB 0.436 29.947 29.460 0.085 0.000 1.124 187 W HN 0.523 nan 8.180 nan 0.000 0.597 188 R N 0.974 121.523 120.500 0.082 0.000 2.200 188 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 188 R C 0.144 176.417 176.300 -0.046 0.000 1.033 188 R CA 1.261 57.352 56.100 -0.015 0.000 1.000 188 R CB -0.136 30.162 30.300 -0.004 0.000 0.906 188 R HN 0.025 nan 8.270 nan 0.000 0.462 189 A N 1.352 124.161 122.820 -0.018 0.000 3.365 189 A HA 0.307 4.627 4.320 -0.000 0.000 0.258 189 A C -0.979 176.621 177.584 0.026 0.000 0.964 189 A CA -0.612 51.423 52.037 -0.003 0.000 0.988 189 A CB 0.020 19.027 19.000 0.012 0.000 1.193 189 A HN 0.159 nan 8.150 nan 0.000 0.508 190 L N 0.415 121.638 121.223 0.000 0.000 2.371 190 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 190 L C 0.294 177.278 176.870 0.190 0.000 1.124 190 L CA 0.408 55.299 54.840 0.084 0.000 0.816 190 L CB 0.899 42.919 42.059 -0.066 0.000 1.129 190 L HN 0.345 nan 8.230 nan 0.000 0.448 191 K N 4.359 124.888 120.400 0.214 0.000 2.521 191 K HA 0.373 4.693 4.320 -0.000 0.000 0.248 191 K C -1.597 175.137 176.600 0.223 0.000 0.978 191 K CA -0.579 55.797 56.287 0.148 0.000 0.947 191 K CB 0.606 33.155 32.500 0.081 0.000 1.165 191 K HN 0.574 nan 8.250 nan 0.000 0.445 192 Y N -0.238 120.096 120.300 0.057 0.000 2.698 192 Y HA 0.655 5.205 4.550 -0.000 0.000 0.332 192 Y C -1.143 174.769 175.900 0.020 0.000 1.119 192 Y CA -1.423 56.714 58.100 0.061 0.000 1.109 192 Y CB 1.300 39.830 38.460 0.117 0.000 1.308 192 Y HN 0.367 nan 8.280 nan 0.000 0.499 193 E N 1.042 121.279 120.200 0.061 0.000 2.287 193 E HA 0.544 4.894 4.350 -0.000 0.000 0.274 193 E C -2.014 174.576 176.600 -0.016 0.000 0.896 193 E CA -0.709 55.655 56.400 -0.060 0.000 0.788 193 E CB 2.395 32.075 29.700 -0.034 0.000 1.244 193 E HN 0.657 nan 8.360 nan 0.000 0.408 194 V N 3.240 123.123 119.914 -0.051 0.000 2.686 194 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 194 V C -0.268 175.669 176.094 -0.261 0.000 1.057 194 V CA -0.301 61.915 62.300 -0.139 0.000 1.012 194 V CB 1.599 33.383 31.823 -0.064 0.000 1.006 194 V HN 0.678 nan 8.190 nan 0.000 0.477 195 Q N 1.606 121.157 119.800 -0.414 0.000 2.263 195 Q HA 0.599 4.939 4.340 -0.000 0.000 0.262 195 Q C -0.218 175.569 176.000 -0.356 0.000 0.984 195 Q CA 0.750 56.270 55.803 -0.472 0.000 0.813 195 Q CB 1.648 29.832 28.738 -0.924 0.000 1.299 195 Q HN 1.264 nan 8.270 nan 0.000 0.428 196 G N 2.692 111.364 108.800 -0.214 0.000 2.482 196 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 196 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 196 G C -0.756 174.031 174.900 -0.188 0.000 1.271 196 G CA -0.243 44.775 45.100 -0.137 0.000 0.944 196 G HN 0.574 nan 8.290 nan 0.000 0.568 197 E N 0.057 120.177 120.200 -0.133 0.000 2.148 197 E HA 0.462 4.812 4.350 -0.000 0.000 0.308 197 E C 0.127 176.525 176.600 -0.337 0.000 1.278 197 E CA 0.368 56.633 56.400 -0.226 0.000 1.368 197 E CB 0.257 29.951 29.700 -0.010 0.000 1.229 197 E HN 1.544 nan 8.360 nan 0.000 0.494 198 V N 2.464 122.022 119.914 -0.592 0.000 2.638 198 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 198 V C -1.359 174.323 176.094 -0.687 0.000 1.052 198 V CA -0.666 61.290 62.300 -0.573 0.000 0.885 198 V CB 0.770 32.281 31.823 -0.520 0.000 0.999 198 V HN 0.264 nan 8.190 nan 0.000 0.424 199 F N 2.162 122.050 119.950 -0.105 0.000 2.575 199 F HA 0.765 5.292 4.527 -0.000 0.000 0.330 199 F C 0.598 176.409 175.800 0.018 0.000 1.056 199 F CA -0.824 57.163 58.000 -0.023 0.000 0.964 199 F CB 2.362 41.344 39.000 -0.030 0.000 1.258 199 F HN 0.409 nan 8.300 nan 0.000 0.484 200 T N 2.721 117.413 114.554 0.230 0.000 2.788 200 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 200 T C -0.381 174.341 174.700 0.037 0.000 1.009 200 T CA -0.797 61.358 62.100 0.091 0.000 0.949 200 T CB 0.581 69.479 68.868 0.051 0.000 0.946 200 T HN 0.219 nan 8.240 nan 0.000 0.453 201 K N 2.859 123.249 120.400 -0.015 0.000 2.395 201 K HA 0.591 4.911 4.320 -0.000 0.000 0.245 201 K C -2.938 173.597 176.600 -0.108 0.000 1.017 201 K CA -2.743 53.511 56.287 -0.054 0.000 0.852 201 K CB 1.153 33.620 32.500 -0.057 0.000 1.311 201 K HN 0.158 nan 8.250 nan 0.000 0.452 202 P HA 0.045 nan 4.420 nan 0.000 0.271 202 P C -0.613 176.527 177.300 -0.266 0.000 1.216 202 P CA -0.155 62.849 63.100 -0.160 0.000 0.771 202 P CB 0.318 31.939 31.700 -0.131 0.000 0.864 203 Q N 2.237 121.808 119.800 -0.382 0.000 2.364 203 Q HA 0.094 4.434 4.340 -0.000 0.000 0.267 203 Q C -0.142 175.427 176.000 -0.719 0.000 0.999 203 Q CA -0.095 55.237 55.803 -0.786 0.000 0.886 203 Q CB 0.326 28.434 28.738 -1.050 0.000 1.243 203 Q HN 0.286 nan 8.270 nan 0.000 0.415 204 L N 0.650 121.378 121.223 -0.825 0.000 2.307 204 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 204 L C 0.505 177.206 176.870 -0.283 0.000 1.099 204 L CA 0.304 54.914 54.840 -0.383 0.000 0.816 204 L CB -0.458 41.529 42.059 -0.120 0.000 0.952 204 L HN 0.709 nan 8.230 nan 0.000 0.455 205 W N 0.757 121.955 121.300 -0.170 0.000 2.202 205 W HA 0.560 5.220 4.660 -0.000 0.000 0.332 205 W C -2.093 174.303 176.519 -0.205 0.000 1.263 205 W CA -2.388 54.812 57.345 -0.242 0.000 1.223 205 W CB -1.117 28.086 29.460 -0.429 0.000 1.128 205 W HN -0.271 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.104 63.100 0.007 0.000 0.800 206 P CB 0.000 31.696 31.700 -0.007 0.000 0.726