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_D 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 0.000 175.994 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 T N 0.191 114.748 114.554 0.005 0.000 2.841 2 T HA 0.274 4.623 4.350 -0.002 0.000 0.283 2 T C -0.467 174.183 174.700 -0.083 0.000 1.000 2 T CA -0.566 61.527 62.100 -0.011 0.000 0.977 2 T CB 1.942 70.858 68.868 0.080 0.000 0.979 2 T HN -0.043 nan 8.240 nan 0.000 0.446 3 D N 3.241 123.584 120.400 -0.096 0.000 2.402 3 D HA 0.127 4.766 4.640 -0.002 0.000 0.235 3 D C 0.655 176.823 176.300 -0.219 0.000 1.226 3 D CA -0.436 53.484 54.000 -0.133 0.000 0.918 3 D CB 0.550 41.302 40.800 -0.079 0.000 1.043 3 D HN 0.265 nan 8.370 nan 0.000 0.506 4 M N 1.422 120.756 119.600 -0.443 0.000 2.633 4 M HA 0.028 4.506 4.480 -0.002 0.000 0.226 4 M C 0.475 176.578 176.300 -0.329 0.000 1.137 4 M CA 0.074 54.963 55.300 -0.685 0.000 1.020 4 M CB -1.051 30.531 32.600 -1.696 0.000 1.675 4 M HN 0.091 nan 8.290 nan 0.000 0.500 5 S N 1.109 116.746 115.700 -0.104 0.000 2.552 5 S HA 0.070 4.539 4.470 -0.002 0.000 0.289 5 S C 1.025 175.664 174.600 0.066 0.000 1.304 5 S CA 0.155 58.407 58.200 0.087 0.000 1.063 5 S CB 0.344 63.567 63.200 0.038 0.000 0.848 5 S HN 0.422 nan 8.310 nan 0.000 0.499 6 R N 0.237 120.806 120.500 0.116 0.000 3.989 6 R HA -0.148 4.191 4.340 -0.002 0.000 0.377 6 R C -0.666 175.614 176.300 -0.033 0.000 1.158 6 R CA 1.300 57.409 56.100 0.014 0.000 1.035 6 R CB -1.843 28.441 30.300 -0.027 0.000 1.557 6 R HN 0.643 nan 8.270 nan 0.000 0.551 7 K N -0.837 119.592 120.400 0.049 0.000 2.295 7 K HA 0.871 5.190 4.320 -0.002 0.000 0.239 7 K C -0.818 175.827 176.600 0.075 0.000 0.991 7 K CA -0.318 55.953 56.287 -0.027 0.000 0.845 7 K CB 2.208 34.637 32.500 -0.119 0.000 1.197 7 K HN 0.114 nan 8.250 nan 0.000 0.441 8 A N 1.163 123.950 122.820 -0.054 0.000 2.549 8 A HA 0.659 4.978 4.320 -0.002 0.000 0.297 8 A C -1.681 175.884 177.584 -0.032 0.000 1.061 8 A CA -0.725 51.334 52.037 0.037 0.000 0.690 8 A CB 0.577 19.535 19.000 -0.070 0.000 1.287 8 A HN 0.482 nan 8.150 nan 0.000 0.402 9 F N 0.790 120.853 119.950 0.188 0.000 2.396 9 F HA 0.506 5.032 4.527 -0.002 0.000 0.343 9 F C 0.585 176.326 175.800 -0.099 0.000 1.104 9 F CA -0.304 57.677 58.000 -0.032 0.000 1.161 9 F CB 1.910 40.863 39.000 -0.079 0.000 1.146 9 F HN 0.377 nan 8.300 nan 0.000 0.522 10 V N 5.490 125.399 119.914 -0.008 0.000 2.443 10 V HA 0.517 4.635 4.120 -0.002 0.000 0.293 10 V C -1.349 174.693 176.094 -0.086 0.000 1.021 10 V CA -0.740 61.571 62.300 0.019 0.000 0.848 10 V CB 0.776 32.664 31.823 0.108 0.000 0.998 10 V HN 0.524 nan 8.190 nan 0.000 0.424 11 F N 8.058 128.112 119.950 0.172 0.000 2.309 11 F HA 0.502 5.028 4.527 -0.002 0.000 0.366 11 F C -1.548 174.313 175.800 0.101 0.000 1.104 11 F CA -2.147 55.922 58.000 0.114 0.000 1.179 11 F CB 1.274 40.303 39.000 0.048 0.000 1.437 11 F HN 0.401 nan 8.300 nan 0.000 0.528 12 P HA -0.116 nan 4.420 nan 0.000 0.218 12 P C -0.479 176.907 177.300 0.143 0.000 1.149 12 P CA 1.301 64.511 63.100 0.184 0.000 0.817 12 P CB 0.193 32.014 31.700 0.203 0.000 0.785 13 K N -1.145 119.349 120.400 0.157 0.000 2.482 13 K HA 0.401 4.719 4.320 -0.002 0.000 0.257 13 K C -0.861 175.801 176.600 0.103 0.000 0.969 13 K CA -0.966 55.389 56.287 0.114 0.000 0.842 13 K CB 1.615 34.177 32.500 0.102 0.000 1.359 13 K HN -0.173 nan 8.250 nan 0.000 0.441 14 E N 1.691 121.943 120.200 0.087 0.000 2.406 14 E HA 0.038 4.387 4.350 -0.002 0.000 0.258 14 E C -0.407 176.238 176.600 0.076 0.000 1.043 14 E CA 0.054 56.506 56.400 0.086 0.000 0.929 14 E CB 0.449 30.211 29.700 0.102 0.000 0.969 14 E HN 0.637 nan 8.360 nan 0.000 0.462 15 S N 1.606 117.347 115.700 0.068 0.000 2.704 15 S HA 0.350 4.818 4.470 -0.002 0.000 0.296 15 S C -0.036 174.596 174.600 0.053 0.000 1.138 15 S CA -0.884 57.355 58.200 0.064 0.000 0.875 15 S CB 1.982 65.229 63.200 0.078 0.000 1.151 15 S HN 0.437 nan 8.310 nan 0.000 0.500 16 D N -0.640 119.790 120.400 0.051 0.000 2.479 16 D HA 0.155 4.794 4.640 -0.002 0.000 0.221 16 D C 1.519 177.860 176.300 0.069 0.000 1.104 16 D CA 1.107 55.132 54.000 0.042 0.000 0.849 16 D CB 0.504 41.319 40.800 0.025 0.000 1.072 16 D HN 0.697 nan 8.370 nan 0.000 0.502 17 T N -2.997 111.609 114.554 0.088 0.000 2.969 17 T HA 0.263 4.612 4.350 -0.002 0.000 0.250 17 T C 0.801 175.594 174.700 0.156 0.000 1.021 17 T CA -0.264 61.910 62.100 0.122 0.000 1.003 17 T CB 0.153 69.061 68.868 0.066 0.000 1.040 17 T HN -0.184 nan 8.240 nan 0.000 0.492 18 S N 2.393 118.173 115.700 0.135 0.000 2.523 18 S HA 0.625 5.093 4.470 -0.002 0.000 0.275 18 S C -0.848 173.909 174.600 0.262 0.000 1.281 18 S CA -0.742 57.543 58.200 0.143 0.000 1.050 18 S CB -0.014 63.312 63.200 0.210 0.000 0.937 18 S HN 0.709 nan 8.310 nan 0.000 0.492 19 Y N -1.038 119.357 120.300 0.158 0.000 2.774 19 Y HA 0.642 5.190 4.550 -0.002 0.000 0.346 19 Y C -1.987 173.977 175.900 0.107 0.000 1.222 19 Y CA -1.422 56.761 58.100 0.139 0.000 1.088 19 Y CB 0.512 38.973 38.460 0.002 0.000 1.354 19 Y HN 0.276 nan 8.280 nan 0.000 0.455 20 V N 2.079 122.133 119.914 0.233 0.000 2.531 20 V HA 0.570 4.689 4.120 -0.002 0.000 0.301 20 V C -0.523 175.673 176.094 0.170 0.000 1.034 20 V CA -0.571 61.727 62.300 -0.003 0.000 0.865 20 V CB 1.603 33.185 31.823 -0.401 0.000 0.995 20 V HN 0.846 nan 8.190 nan 0.000 0.424 21 S N 4.937 120.748 115.700 0.185 0.000 2.457 21 S HA 0.703 5.172 4.470 -0.002 0.000 0.289 21 S C -0.801 173.902 174.600 0.171 0.000 1.163 21 S CA -0.451 57.862 58.200 0.188 0.000 1.078 21 S CB 0.558 63.876 63.200 0.196 0.000 0.987 21 S HN 0.449 nan 8.310 nan 0.000 0.482 22 L N 5.655 126.971 121.223 0.156 0.000 2.307 22 L HA 0.536 4.875 4.340 -0.002 0.000 0.284 22 L C -0.139 176.812 176.870 0.135 0.000 1.023 22 L CA -0.171 54.789 54.840 0.200 0.000 0.810 22 L CB 1.593 43.805 42.059 0.256 0.000 1.231 22 L HN 0.561 nan 8.230 nan 0.000 0.423 23 K N 3.651 124.132 120.400 0.135 0.000 2.263 23 K HA 0.710 5.029 4.320 -0.002 0.000 0.272 23 K C -0.651 176.010 176.600 0.101 0.000 1.033 23 K CA -0.337 56.002 56.287 0.088 0.000 0.884 23 K CB 1.698 34.236 32.500 0.063 0.000 1.107 23 K HN 0.587 nan 8.250 nan 0.000 0.460 24 A N 4.543 127.418 122.820 0.093 0.000 2.318 24 A HA 0.472 4.790 4.320 -0.002 0.000 0.324 24 A C -2.017 175.618 177.584 0.086 0.000 1.170 24 A CA -1.359 50.745 52.037 0.111 0.000 0.810 24 A CB 0.474 19.568 19.000 0.156 0.000 1.198 24 A HN 0.455 nan 8.150 nan 0.000 0.484 25 P HA 0.256 nan 4.420 nan 0.000 0.219 25 P C -0.929 176.419 177.300 0.081 0.000 1.832 25 P CA -0.172 62.969 63.100 0.069 0.000 1.014 25 P CB -0.056 31.680 31.700 0.060 0.000 1.939 26 L N 2.490 123.767 121.223 0.090 0.000 2.326 26 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 26 L C 1.592 178.514 176.870 0.087 0.000 1.092 26 L CA 0.639 55.543 54.840 0.107 0.000 0.810 26 L CB 1.241 43.386 42.059 0.142 0.000 1.153 26 L HN 0.229 nan 8.230 nan 0.000 0.439 27 T N -0.403 114.204 114.554 0.089 0.000 3.098 27 T HA 0.278 4.626 4.350 -0.002 0.000 0.246 27 T C 0.693 175.441 174.700 0.080 0.000 0.983 27 T CA -0.304 61.840 62.100 0.074 0.000 1.094 27 T CB 0.198 69.105 68.868 0.065 0.000 1.035 27 T HN 0.193 nan 8.240 nan 0.000 0.456 28 K N 3.329 123.786 120.400 0.094 0.000 2.143 28 K HA 0.458 4.777 4.320 -0.002 0.000 0.272 28 K C -2.602 174.070 176.600 0.121 0.000 1.001 28 K CA -2.384 53.962 56.287 0.098 0.000 0.915 28 K CB 1.125 33.686 32.500 0.102 0.000 1.047 28 K HN 0.296 nan 8.250 nan 0.000 0.458 29 P HA 0.126 nan 4.420 nan 0.000 0.275 29 P C -0.482 176.923 177.300 0.175 0.000 1.228 29 P CA -0.620 62.561 63.100 0.135 0.000 0.786 29 P CB 0.589 32.348 31.700 0.099 0.000 0.927 30 L N 3.766 125.122 121.223 0.222 0.000 2.367 30 L HA 0.160 4.499 4.340 -0.002 0.000 0.275 30 L C 1.552 178.664 176.870 0.404 0.000 1.129 30 L CA 0.643 55.667 54.840 0.307 0.000 0.839 30 L CB -0.166 42.089 42.059 0.326 0.000 1.133 30 L HN 0.390 nan 8.230 nan 0.000 0.453 31 K N 1.969 122.570 120.400 0.335 0.000 2.374 31 K HA 0.534 4.853 4.320 -0.002 0.000 0.202 31 K C -0.045 176.595 176.600 0.066 0.000 1.040 31 K CA 0.147 56.571 56.287 0.229 0.000 1.085 31 K CB 1.169 33.738 32.500 0.115 0.000 0.873 31 K HN 0.699 nan 8.250 nan 0.000 0.539 32 A N 0.685 123.673 122.820 0.280 0.000 2.549 32 A HA 0.650 4.968 4.320 -0.002 0.000 0.291 32 A C -1.690 176.181 177.584 0.478 0.000 1.034 32 A CA -0.933 51.207 52.037 0.172 0.000 0.655 32 A CB 0.657 19.661 19.000 0.007 0.000 1.299 32 A HN 0.130 nan 8.150 nan 0.000 0.427 33 F N -2.321 117.776 119.950 0.244 0.000 2.799 33 F HA 0.783 5.309 4.527 -0.002 0.000 0.316 33 F C -0.909 174.948 175.800 0.095 0.000 1.155 33 F CA -0.463 57.645 58.000 0.181 0.000 0.916 33 F CB 1.055 40.181 39.000 0.211 0.000 1.294 33 F HN 0.620 nan 8.300 nan 0.000 0.447 34 T N 2.108 116.813 114.554 0.252 0.000 2.991 34 T HA 0.620 4.968 4.350 -0.002 0.000 0.303 34 T C -1.681 173.176 174.700 0.263 0.000 1.015 34 T CA -0.725 61.407 62.100 0.052 0.000 1.007 34 T CB 1.588 70.295 68.868 -0.268 0.000 1.034 34 T HN 1.298 nan 8.240 nan 0.000 0.446 35 V N 2.676 122.655 119.914 0.110 0.000 2.577 35 V HA 0.766 4.885 4.120 -0.002 0.000 0.303 35 V C -0.994 174.993 176.094 -0.179 0.000 1.042 35 V CA -0.432 61.858 62.300 -0.018 0.000 0.872 35 V CB 0.632 32.302 31.823 -0.256 0.000 0.998 35 V HN 1.098 nan 8.190 nan 0.000 0.423 36 c N 6.830 125.359 118.600 -0.118 0.000 2.614 36 c HA 0.994 5.563 4.570 -0.002 0.000 0.320 36 c C -0.358 173.554 174.090 -0.296 0.000 1.200 36 c CA -0.687 55.471 56.329 -0.284 0.000 1.700 36 c CB 0.781 43.189 42.510 -0.169 0.000 2.275 36 c HN 1.208 nan 8.230 nan 0.000 0.492 37 L N -0.091 120.870 121.223 -0.436 0.000 2.838 37 L HA 0.645 4.984 4.340 -0.002 0.000 0.266 37 L C -1.167 175.497 176.870 -0.343 0.000 1.040 37 L CA -0.534 54.127 54.840 -0.298 0.000 0.906 37 L CB 1.213 43.157 42.059 -0.191 0.000 1.501 37 L HN 0.713 nan 8.230 nan 0.000 0.407 38 H N 0.214 119.084 119.070 -0.334 0.000 2.529 38 H HA 0.828 5.382 4.556 -0.002 0.000 0.348 38 H C -1.475 173.542 175.328 -0.519 0.000 1.079 38 H CA -0.244 55.441 56.048 -0.606 0.000 1.198 38 H CB 1.719 30.807 29.762 -1.123 0.000 1.521 38 H HN 0.696 nan 8.280 nan 0.000 0.514 39 F N 2.263 121.972 119.950 -0.402 0.000 2.626 39 F HA 0.540 5.065 4.527 -0.002 0.000 0.311 39 F C -2.301 173.497 175.800 -0.004 0.000 1.088 39 F CA -1.188 56.719 58.000 -0.155 0.000 0.949 39 F CB 1.437 40.409 39.000 -0.047 0.000 1.322 39 F HN 0.419 nan 8.300 nan 0.000 0.461 40 Y N 1.712 122.052 120.300 0.067 0.000 2.287 40 Y HA 0.586 5.134 4.550 -0.002 0.000 0.325 40 Y C -1.238 174.748 175.900 0.143 0.000 1.139 40 Y CA -0.981 57.132 58.100 0.023 0.000 1.167 40 Y CB 1.208 39.818 38.460 0.250 0.000 1.158 40 Y HN 1.098 nan 8.280 nan 0.000 0.434 41 T N 3.554 118.152 114.554 0.073 0.000 2.865 41 T HA 0.392 4.741 4.350 -0.002 0.000 0.294 41 T C -1.298 173.413 174.700 0.018 0.000 1.119 41 T CA -0.626 61.471 62.100 -0.005 0.000 1.007 41 T CB 1.654 70.605 68.868 0.139 0.000 1.225 41 T HN 0.632 nan 8.240 nan 0.000 0.515 42 E N 2.610 122.863 120.200 0.088 0.000 2.206 42 E HA 0.324 4.672 4.350 -0.002 0.000 0.244 42 E C 0.069 176.847 176.600 0.298 0.000 1.055 42 E CA -0.490 56.001 56.400 0.151 0.000 0.970 42 E CB -0.453 29.291 29.700 0.074 0.000 1.256 42 E HN 0.546 nan 8.360 nan 0.000 0.456 43 L N 1.629 123.112 121.223 0.432 0.000 3.381 43 L HA -0.169 4.170 4.340 -0.002 0.000 0.313 43 L C 0.508 177.537 176.870 0.264 0.000 0.995 43 L CA 0.187 55.382 54.840 0.591 0.000 1.132 43 L CB -1.309 41.147 42.059 0.662 0.000 1.649 43 L HN 0.232 nan 8.230 nan 0.000 0.395 44 S N 1.203 117.015 115.700 0.187 0.000 3.006 44 S HA 0.599 5.068 4.470 -0.002 0.000 0.225 44 S C 0.622 175.215 174.600 -0.013 0.000 1.097 44 S CA -0.063 58.187 58.200 0.084 0.000 1.260 44 S CB -0.094 63.169 63.200 0.105 0.000 1.085 44 S HN 0.658 nan 8.310 nan 0.000 0.568 45 S N 1.144 116.825 115.700 -0.032 0.000 2.586 45 S HA 0.059 4.528 4.470 -0.002 0.000 0.256 45 S C 1.370 175.892 174.600 -0.130 0.000 1.392 45 S CA 0.194 58.355 58.200 -0.066 0.000 0.983 45 S CB -0.508 62.661 63.200 -0.052 0.000 0.897 45 S HN 0.721 nan 8.310 nan 0.000 0.566 46 T N 1.430 115.914 114.554 -0.117 0.000 2.869 46 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 46 T C 0.691 175.282 174.700 -0.181 0.000 1.082 46 T CA 1.246 63.261 62.100 -0.142 0.000 1.123 46 T CB -0.414 68.396 68.868 -0.097 0.000 0.856 46 T HN 0.589 nan 8.240 nan 0.000 0.499 47 R N 1.893 122.284 120.500 -0.182 0.000 2.413 47 R HA 0.459 4.798 4.340 -0.002 0.000 0.333 47 R C 0.652 176.673 176.300 -0.465 0.000 1.074 47 R CA -0.215 55.748 56.100 -0.228 0.000 0.982 47 R CB -0.191 30.005 30.300 -0.173 0.000 0.981 47 R HN 0.108 nan 8.270 nan 0.000 0.452 48 G N 1.790 110.341 108.800 -0.416 0.000 2.588 48 G HA2 0.396 4.355 3.960 -0.002 0.000 0.281 48 G HA3 0.396 4.355 3.960 -0.002 0.000 0.281 48 G C -1.091 173.330 174.900 -0.797 0.000 1.236 48 G CA -0.632 44.065 45.100 -0.670 0.000 0.969 48 G HN 0.504 nan 8.290 nan 0.000 0.504 49 Y N -1.455 118.538 120.300 -0.512 0.000 2.570 49 Y HA 0.563 5.112 4.550 -0.002 0.000 0.345 49 Y C 0.555 176.031 175.900 -0.705 0.000 1.014 49 Y CA -1.093 56.772 58.100 -0.391 0.000 1.063 49 Y CB 2.148 40.544 38.460 -0.107 0.000 1.272 49 Y HN 0.500 nan 8.280 nan 0.000 0.477 50 S N 1.378 117.036 115.700 -0.070 0.000 2.513 50 S HA 0.397 4.865 4.470 -0.002 0.000 0.276 50 S C 0.605 175.226 174.600 0.035 0.000 1.254 50 S CA -0.292 57.963 58.200 0.092 0.000 1.053 50 S CB 0.009 63.347 63.200 0.230 0.000 0.958 50 S HN 0.655 nan 8.310 nan 0.000 0.491 51 I N 3.226 123.835 120.570 0.064 0.000 2.512 51 I HA 0.295 4.463 4.170 -0.002 0.000 0.247 51 I C -0.012 176.228 176.117 0.204 0.000 1.094 51 I CA 0.344 61.652 61.300 0.014 0.000 1.427 51 I CB 0.168 38.093 38.000 -0.126 0.000 1.149 51 I HN 0.573 nan 8.210 nan 0.000 0.438 52 F N 0.612 120.613 119.950 0.085 0.000 2.562 52 F HA 0.487 5.012 4.527 -0.002 0.000 0.319 52 F C -0.427 175.452 175.800 0.132 0.000 1.154 52 F CA -0.736 57.332 58.000 0.114 0.000 0.931 52 F CB 1.764 40.843 39.000 0.132 0.000 1.198 52 F HN -0.364 nan 8.300 nan 0.000 0.444 53 S N 6.223 121.721 115.700 -0.337 0.000 2.669 53 S HA 0.373 4.841 4.470 -0.002 0.000 0.315 53 S C -1.786 172.596 174.600 -0.363 0.000 1.106 53 S CA -0.297 57.760 58.200 -0.238 0.000 1.107 53 S CB 0.175 63.293 63.200 -0.136 0.000 0.990 53 S HN 0.589 nan 8.310 nan 0.000 0.471 54 Y N 4.664 124.727 120.300 -0.395 0.000 2.417 54 Y HA 0.658 5.206 4.550 -0.002 0.000 0.336 54 Y C -0.164 175.626 175.900 -0.183 0.000 0.961 54 Y CA -0.431 57.484 58.100 -0.308 0.000 1.215 54 Y CB 0.651 38.981 38.460 -0.217 0.000 1.120 54 Y HN 0.754 nan 8.280 nan 0.000 0.499 55 A N 4.208 126.874 122.820 -0.256 0.000 2.355 55 A HA 0.853 5.172 4.320 -0.002 0.000 0.324 55 A C -0.574 176.882 177.584 -0.213 0.000 1.117 55 A CA -0.579 51.353 52.037 -0.176 0.000 0.785 55 A CB 1.129 20.026 19.000 -0.172 0.000 1.254 55 A HN 0.639 nan 8.150 nan 0.000 0.453 56 T N 0.416 114.915 114.554 -0.091 0.000 2.940 56 T HA 0.362 4.711 4.350 -0.002 0.000 0.288 56 T C 1.291 175.987 174.700 -0.007 0.000 1.045 56 T CA -0.280 61.790 62.100 -0.050 0.000 1.018 56 T CB 1.713 70.598 68.868 0.028 0.000 1.151 56 T HN 0.746 nan 8.240 nan 0.000 0.529 57 K N 1.155 121.567 120.400 0.020 0.000 2.057 57 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 57 K C 1.921 178.601 176.600 0.133 0.000 1.049 57 K CA 1.214 57.545 56.287 0.073 0.000 0.931 57 K CB -0.056 32.475 32.500 0.051 0.000 0.714 57 K HN 0.365 nan 8.250 nan 0.000 0.440 58 R N 0.157 120.715 120.500 0.096 0.000 2.090 58 R HA -0.014 4.325 4.340 -0.002 0.000 0.228 58 R C 0.651 177.026 176.300 0.126 0.000 1.110 58 R CA 0.870 57.036 56.100 0.110 0.000 0.973 58 R CB -0.150 30.198 30.300 0.080 0.000 0.869 58 R HN 0.210 nan 8.270 nan 0.000 0.440 59 Q N 1.249 121.103 119.800 0.091 0.000 2.303 59 Q HA 0.037 4.376 4.340 -0.002 0.000 0.267 59 Q C -0.339 175.661 176.000 0.001 0.000 1.011 59 Q CA -0.473 55.366 55.803 0.059 0.000 0.740 59 Q CB 1.538 30.326 28.738 0.084 0.000 1.250 59 Q HN 0.162 nan 8.270 nan 0.000 0.458 60 D N 2.562 122.926 120.400 -0.059 0.000 2.219 60 D HA -0.137 4.501 4.640 -0.002 0.000 0.205 60 D C -0.521 175.715 176.300 -0.107 0.000 0.970 60 D CA 0.734 54.656 54.000 -0.130 0.000 0.851 60 D CB 0.160 40.818 40.800 -0.238 0.000 0.943 60 D HN 0.622 nan 8.370 nan 0.000 0.488 61 N N 0.348 118.994 118.700 -0.089 0.000 2.914 61 N HA 0.079 4.818 4.740 -0.002 0.000 0.304 61 N C 0.288 175.751 175.510 -0.079 0.000 1.727 61 N CA -0.255 52.742 53.050 -0.090 0.000 0.986 61 N CB 1.186 39.601 38.487 -0.120 0.000 1.297 61 N HN -0.051 nan 8.380 nan 0.000 0.490 62 E N 1.092 121.287 120.200 -0.007 0.000 2.051 62 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 62 E C 0.088 176.632 176.600 -0.093 0.000 0.991 62 E CA 1.074 57.491 56.400 0.027 0.000 0.799 62 E CB 0.254 30.091 29.700 0.229 0.000 0.748 62 E HN 0.540 nan 8.360 nan 0.000 0.449 63 I N -0.500 120.040 120.570 -0.050 0.000 2.586 63 I HA 0.439 4.607 4.170 -0.002 0.000 0.288 63 I C -2.162 173.977 176.117 0.036 0.000 1.147 63 I CA -0.997 60.228 61.300 -0.124 0.000 1.047 63 I CB 1.781 39.589 38.000 -0.322 0.000 1.244 63 I HN -0.011 nan 8.210 nan 0.000 0.429 64 L N 7.851 129.084 121.223 0.016 0.000 2.464 64 L HA 0.715 5.054 4.340 -0.002 0.000 0.266 64 L C -1.839 175.198 176.870 0.279 0.000 0.965 64 L CA -0.286 54.642 54.840 0.147 0.000 0.833 64 L CB 1.815 43.903 42.059 0.048 0.000 1.296 64 L HN 0.633 nan 8.230 nan 0.000 0.405 65 I N 4.982 125.818 120.570 0.443 0.000 2.339 65 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 65 I C -1.231 175.177 176.117 0.485 0.000 0.994 65 I CA -0.342 61.278 61.300 0.534 0.000 1.191 65 I CB 1.480 39.785 38.000 0.510 0.000 1.343 65 I HN 0.510 nan 8.210 nan 0.000 0.458 66 F N 6.775 126.911 119.950 0.311 0.000 2.561 66 F HA 0.509 5.035 4.527 -0.002 0.000 0.313 66 F C -1.477 174.502 175.800 0.298 0.000 1.126 66 F CA -0.678 57.463 58.000 0.234 0.000 0.918 66 F CB 1.764 40.834 39.000 0.118 0.000 1.199 66 F HN 0.495 nan 8.300 nan 0.000 0.444 67 W N 6.382 127.506 121.300 -0.292 0.000 2.739 67 W HA 0.667 5.326 4.660 -0.002 0.000 0.331 67 W C -1.721 174.574 176.519 -0.373 0.000 1.049 67 W CA -0.694 56.513 57.345 -0.230 0.000 1.234 67 W CB 1.874 31.252 29.460 -0.136 0.000 1.404 67 W HN 0.554 nan 8.180 nan 0.000 0.477 68 S N 5.195 120.198 115.700 -1.163 0.000 2.526 68 S HA 0.238 4.707 4.470 -0.002 0.000 0.293 68 S C 0.888 174.567 174.600 -1.535 0.000 1.092 68 S CA -0.682 56.817 58.200 -1.169 0.000 0.980 68 S CB 1.720 64.634 63.200 -0.477 0.000 1.048 68 S HN 0.771 nan 8.310 nan 0.000 0.483 69 K N 2.000 121.608 120.400 -1.320 0.000 2.000 69 K HA -0.189 4.130 4.320 -0.002 0.000 0.218 69 K C 0.346 176.704 176.600 -0.404 0.000 1.053 69 K CA 2.594 58.457 56.287 -0.707 0.000 0.946 69 K CB -0.543 31.776 32.500 -0.303 0.000 0.723 69 K HN 0.820 nan 8.250 nan 0.000 0.446 70 D N -0.447 119.765 120.400 -0.313 0.000 2.676 70 D HA 0.090 4.729 4.640 -0.002 0.000 0.239 70 D C 1.036 177.221 176.300 -0.191 0.000 1.213 70 D CA 0.166 54.049 54.000 -0.194 0.000 0.835 70 D CB 0.133 40.853 40.800 -0.134 0.000 1.009 70 D HN 0.391 nan 8.370 nan 0.000 0.479 71 I N -1.525 118.892 120.570 -0.255 0.000 4.147 71 I HA 0.377 4.545 4.170 -0.002 0.000 0.278 71 I C 1.264 177.270 176.117 -0.186 0.000 1.133 71 I CA 0.278 61.462 61.300 -0.195 0.000 1.317 71 I CB 0.607 38.496 38.000 -0.184 0.000 1.688 71 I HN 0.335 nan 8.210 nan 0.000 0.432 72 G N 0.865 109.471 108.800 -0.324 0.000 2.384 72 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.200 72 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.200 72 G C -1.327 173.386 174.900 -0.311 0.000 1.205 72 G CA -0.677 44.255 45.100 -0.281 0.000 1.116 72 G HN 0.022 nan 8.290 nan 0.000 0.547 73 Y N 0.847 121.241 120.300 0.157 0.000 2.326 73 Y HA 0.658 5.206 4.550 -0.002 0.000 0.337 73 Y C 0.858 176.832 175.900 0.124 0.000 1.023 73 Y CA 0.104 58.304 58.100 0.166 0.000 1.143 73 Y CB 2.101 40.524 38.460 -0.062 0.000 1.183 73 Y HN 0.596 nan 8.280 nan 0.000 0.485 74 S N 5.413 121.333 115.700 0.367 0.000 2.532 74 S HA 0.392 4.861 4.470 -0.002 0.000 0.318 74 S C -1.330 173.502 174.600 0.386 0.000 1.083 74 S CA -0.524 57.846 58.200 0.283 0.000 1.131 74 S CB -0.371 62.969 63.200 0.233 0.000 0.973 74 S HN 0.454 nan 8.310 nan 0.000 0.468 75 F N 5.415 125.505 119.950 0.233 0.000 2.385 75 F HA 0.577 5.102 4.527 -0.002 0.000 0.360 75 F C 0.167 176.067 175.800 0.167 0.000 1.122 75 F CA -0.340 57.836 58.000 0.292 0.000 1.090 75 F CB 1.415 40.688 39.000 0.456 0.000 1.150 75 F HN 0.468 nan 8.300 nan 0.000 0.472 76 T N 6.308 120.591 114.554 -0.451 0.000 2.812 76 T HA 0.628 4.977 4.350 -0.002 0.000 0.282 76 T C -1.777 172.552 174.700 -0.619 0.000 0.990 76 T CA -0.639 61.185 62.100 -0.460 0.000 0.960 76 T CB 1.080 69.809 68.868 -0.232 0.000 0.948 76 T HN 0.699 nan 8.240 nan 0.000 0.438 77 V N 4.498 124.049 119.914 -0.605 0.000 2.577 77 V HA 0.748 4.867 4.120 -0.002 0.000 0.303 77 V C 0.688 176.423 176.094 -0.599 0.000 1.042 77 V CA 0.708 62.657 62.300 -0.584 0.000 0.872 77 V CB 0.742 32.143 31.823 -0.703 0.000 0.998 77 V HN 1.710 nan 8.190 nan 0.000 0.423 78 G N 4.314 112.789 108.800 -0.543 0.000 2.225 78 G HA2 0.092 4.051 3.960 -0.002 0.000 0.264 78 G HA3 0.092 4.051 3.960 -0.002 0.000 0.264 78 G C 1.472 176.128 174.900 -0.408 0.000 1.060 78 G CA 0.867 45.553 45.100 -0.691 0.000 0.833 78 G HN 2.640 nan 8.290 nan 0.000 0.498 79 G N -1.930 106.709 108.800 -0.269 0.000 2.245 79 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.264 79 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.264 79 G C 0.576 175.362 174.900 -0.190 0.000 0.985 79 G CA 0.897 45.884 45.100 -0.189 0.000 0.625 79 G HN 1.855 nan 8.290 nan 0.000 0.536 80 S N 0.854 116.412 115.700 -0.237 0.000 2.438 80 S HA 0.527 4.996 4.470 -0.002 0.000 0.293 80 S C 0.062 174.548 174.600 -0.191 0.000 1.141 80 S CA -0.417 57.671 58.200 -0.188 0.000 1.080 80 S CB 1.993 65.089 63.200 -0.173 0.000 0.978 80 S HN 0.533 nan 8.310 nan 0.000 0.479 81 E N 2.757 122.869 120.200 -0.146 0.000 2.283 81 E HA 0.654 5.003 4.350 -0.002 0.000 0.267 81 E C -1.015 175.529 176.600 -0.093 0.000 1.045 81 E CA -0.503 55.822 56.400 -0.125 0.000 0.884 81 E CB 0.894 30.525 29.700 -0.116 0.000 1.106 81 E HN 0.587 nan 8.360 nan 0.000 0.408 82 I N 2.606 123.136 120.570 -0.067 0.000 2.841 82 I HA 0.241 4.410 4.170 -0.002 0.000 0.298 82 I C -1.938 174.079 176.117 -0.166 0.000 1.304 82 I CA -0.895 60.337 61.300 -0.113 0.000 1.019 82 I CB 1.658 39.619 38.000 -0.066 0.000 1.282 82 I HN 0.441 nan 8.210 nan 0.000 0.432 83 L N 6.272 127.306 121.223 -0.314 0.000 2.346 83 L HA 0.577 4.915 4.340 -0.002 0.000 0.276 83 L C -1.392 175.159 176.870 -0.531 0.000 1.006 83 L CA -0.158 54.513 54.840 -0.282 0.000 0.817 83 L CB 1.574 43.543 42.059 -0.151 0.000 1.272 83 L HN 0.285 nan 8.230 nan 0.000 0.421 84 F N 2.486 122.384 119.950 -0.087 0.000 2.577 84 F HA 0.396 4.921 4.527 -0.002 0.000 0.344 84 F C 0.095 175.885 175.800 -0.018 0.000 1.145 84 F CA -0.787 57.145 58.000 -0.113 0.000 0.996 84 F CB 1.430 40.213 39.000 -0.362 0.000 1.248 84 F HN 0.428 nan 8.300 nan 0.000 0.447 85 E N 2.838 123.126 120.200 0.147 0.000 2.179 85 E HA 0.596 4.945 4.350 -0.002 0.000 0.275 85 E C -1.123 175.569 176.600 0.153 0.000 0.945 85 E CA -0.914 55.548 56.400 0.104 0.000 0.792 85 E CB 2.513 32.226 29.700 0.022 0.000 1.125 85 E HN 0.380 nan 8.360 nan 0.000 0.397 86 V N 1.097 121.116 119.914 0.175 0.000 2.370 86 V HA 0.307 4.426 4.120 -0.002 0.000 0.283 86 V C -1.204 174.966 176.094 0.127 0.000 1.023 86 V CA -1.449 60.968 62.300 0.195 0.000 0.857 86 V CB 0.729 32.747 31.823 0.326 0.000 0.985 86 V HN 0.736 nan 8.190 nan 0.000 0.443 87 P HA -0.151 nan 4.420 nan 0.000 0.199 87 P C 0.505 177.849 177.300 0.073 0.000 1.085 87 P CA 0.698 63.838 63.100 0.067 0.000 0.924 87 P CB 0.153 31.884 31.700 0.053 0.000 0.736 88 E N 0.593 120.836 120.200 0.071 0.000 2.415 88 E HA 0.106 4.455 4.350 -0.002 0.000 0.260 88 E C -0.684 175.973 176.600 0.095 0.000 1.016 88 E CA -0.235 56.208 56.400 0.071 0.000 0.924 88 E CB 0.475 30.210 29.700 0.058 0.000 0.961 88 E HN -0.104 nan 8.360 nan 0.000 0.459 89 V N 5.725 125.698 119.914 0.099 0.000 2.356 89 V HA 0.074 4.193 4.120 -0.002 0.000 0.258 89 V C 0.017 176.176 176.094 0.109 0.000 1.065 89 V CA 0.109 62.487 62.300 0.130 0.000 0.935 89 V CB 1.089 32.999 31.823 0.145 0.000 1.061 89 V HN 0.697 nan 8.190 nan 0.000 0.484 90 T N 5.410 120.024 114.554 0.100 0.000 2.771 90 T HA 0.277 4.625 4.350 -0.002 0.000 0.291 90 T C -0.325 174.426 174.700 0.084 0.000 0.954 90 T CA -0.130 62.014 62.100 0.075 0.000 1.045 90 T CB 1.191 70.088 68.868 0.048 0.000 0.917 90 T HN 0.595 nan 8.240 nan 0.000 0.484 91 V N 5.818 125.789 119.914 0.096 0.000 2.299 91 V HA 0.738 4.857 4.120 -0.002 0.000 0.255 91 V C -0.013 176.160 176.094 0.132 0.000 1.100 91 V CA 0.518 62.901 62.300 0.138 0.000 0.938 91 V CB -0.989 30.919 31.823 0.142 0.000 1.139 91 V HN 1.141 nan 8.190 nan 0.000 0.490 92 A N 6.704 129.582 122.820 0.096 0.000 2.544 92 A HA 0.798 5.117 4.320 -0.002 0.000 0.291 92 A C -3.242 174.168 177.584 -0.290 0.000 1.055 92 A CA -1.145 50.821 52.037 -0.119 0.000 0.651 92 A CB 1.085 20.026 19.000 -0.098 0.000 1.296 92 A HN 0.525 nan 8.150 nan 0.000 0.431 93 P HA 0.377 nan 4.420 nan 0.000 0.269 93 P C -0.761 176.344 177.300 -0.324 0.000 1.215 93 P CA 0.006 62.839 63.100 -0.445 0.000 0.780 93 P CB 0.916 32.459 31.700 -0.262 0.000 0.898 94 V N 2.424 122.031 119.914 -0.512 0.000 2.876 94 V HA 0.542 4.660 4.120 -0.002 0.000 0.312 94 V C -1.539 174.220 176.094 -0.558 0.000 1.085 94 V CA -0.686 61.314 62.300 -0.500 0.000 0.945 94 V CB 1.915 33.393 31.823 -0.574 0.000 1.017 94 V HN 0.620 nan 8.190 nan 0.000 0.428 95 H N 5.939 124.658 119.070 -0.586 0.000 2.505 95 H HA 0.756 5.311 4.556 -0.002 0.000 0.338 95 H C -0.576 174.447 175.328 -0.507 0.000 1.057 95 H CA -0.278 55.327 56.048 -0.738 0.000 1.202 95 H CB 1.557 30.783 29.762 -0.893 0.000 1.466 95 H HN 0.890 nan 8.280 nan 0.000 0.499 96 I N 1.865 121.917 120.570 -0.863 0.000 2.689 96 I HA 0.623 4.792 4.170 -0.002 0.000 0.299 96 I C -1.203 174.377 176.117 -0.895 0.000 1.059 96 I CA -0.875 59.944 61.300 -0.802 0.000 1.055 96 I CB 1.961 39.533 38.000 -0.713 0.000 1.243 96 I HN 0.518 nan 8.210 nan 0.000 0.425 97 c N 3.009 121.139 118.600 -0.782 0.000 2.482 97 c HA 0.816 5.384 4.570 -0.002 0.000 0.317 97 c C 0.051 173.749 174.090 -0.653 0.000 1.197 97 c CA -0.141 55.810 56.329 -0.630 0.000 1.432 97 c CB 1.754 43.924 42.510 -0.568 0.000 2.062 97 c HN 0.903 nan 8.230 nan 0.000 0.471 98 T N 2.082 116.295 114.554 -0.569 0.000 2.912 98 T HA 0.830 5.179 4.350 -0.002 0.000 0.299 98 T C -0.787 173.684 174.700 -0.382 0.000 1.052 98 T CA -0.182 61.567 62.100 -0.585 0.000 0.996 98 T CB 1.211 69.609 68.868 -0.783 0.000 1.070 98 T HN 0.942 nan 8.240 nan 0.000 0.465 99 S N 2.835 118.320 115.700 -0.359 0.000 2.564 99 S HA 0.813 5.282 4.470 -0.002 0.000 0.274 99 S C -1.685 172.765 174.600 -0.249 0.000 1.124 99 S CA -1.015 56.988 58.200 -0.329 0.000 0.869 99 S CB 1.655 64.707 63.200 -0.246 0.000 1.105 99 S HN 0.914 nan 8.310 nan 0.000 0.472 100 W N 1.429 122.351 121.300 -0.631 0.000 3.127 100 W HA 0.687 5.346 4.660 -0.002 0.000 0.330 100 W C -1.645 174.735 176.519 -0.232 0.000 1.187 100 W CA -0.462 56.664 57.345 -0.364 0.000 1.198 100 W CB 1.441 30.698 29.460 -0.338 0.000 1.408 100 W HN 0.943 nan 8.180 nan 0.000 0.529 101 E N 3.648 123.236 120.200 -1.020 0.000 2.244 101 E HA 0.226 4.575 4.350 -0.002 0.000 0.260 101 E C 0.178 176.025 176.600 -1.255 0.000 0.884 101 E CA -0.118 55.724 56.400 -0.931 0.000 0.777 101 E CB 2.302 31.754 29.700 -0.413 0.000 1.197 101 E HN 0.464 nan 8.360 nan 0.000 0.416 102 S N 3.598 118.505 115.700 -1.321 0.000 2.359 102 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 102 S C 1.903 176.353 174.600 -0.251 0.000 1.035 102 S CA 1.938 59.738 58.200 -0.666 0.000 1.018 102 S CB -0.242 62.819 63.200 -0.233 0.000 0.876 102 S HN 0.646 nan 8.310 nan 0.000 0.448 103 A N 0.464 123.152 122.820 -0.219 0.000 2.032 103 A HA -0.088 4.231 4.320 -0.002 0.000 0.221 103 A C 2.296 179.834 177.584 -0.078 0.000 1.165 103 A CA 2.450 54.423 52.037 -0.106 0.000 0.645 103 A CB -0.635 18.311 19.000 -0.089 0.000 0.807 103 A HN 0.969 nan 8.150 nan 0.000 0.453 104 S N -4.953 110.679 115.700 -0.113 0.000 2.651 104 S HA 0.434 4.903 4.470 -0.002 0.000 0.259 104 S C 1.382 175.969 174.600 -0.021 0.000 1.073 104 S CA 1.067 59.234 58.200 -0.054 0.000 1.090 104 S CB 0.124 63.290 63.200 -0.056 0.000 1.042 104 S HN 1.991 nan 8.310 nan 0.000 0.581 105 G N 1.819 110.580 108.800 -0.066 0.000 2.179 105 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.260 105 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.260 105 G C 0.019 174.979 174.900 0.100 0.000 0.977 105 G CA 0.173 45.322 45.100 0.081 0.000 0.641 105 G HN 0.616 nan 8.290 nan 0.000 0.533 106 I N 1.131 121.701 120.570 -0.000 0.000 2.517 106 I HA 0.349 4.518 4.170 -0.002 0.000 0.285 106 I C 0.660 176.826 176.117 0.081 0.000 1.106 106 I CA -0.057 61.269 61.300 0.044 0.000 1.402 106 I CB 1.258 39.258 38.000 0.001 0.000 1.399 106 I HN 0.033 nan 8.210 nan 0.000 0.535 107 V N 7.330 127.357 119.914 0.189 0.000 2.495 107 V HA 0.445 4.563 4.120 -0.002 0.000 0.298 107 V C -0.338 175.843 176.094 0.144 0.000 1.031 107 V CA -0.281 62.153 62.300 0.224 0.000 0.871 107 V CB 1.860 33.963 31.823 0.467 0.000 0.988 107 V HN 0.776 nan 8.190 nan 0.000 0.432 108 E N 5.162 125.365 120.200 0.005 0.000 2.207 108 E HA 0.526 4.874 4.350 -0.002 0.000 0.270 108 E C -1.758 174.713 176.600 -0.214 0.000 0.927 108 E CA -0.515 55.841 56.400 -0.074 0.000 0.799 108 E CB 2.773 32.499 29.700 0.044 0.000 1.172 108 E HN 0.658 nan 8.360 nan 0.000 0.404 109 F N 1.998 121.566 119.950 -0.638 0.000 2.579 109 F HA 0.369 4.894 4.527 -0.002 0.000 0.325 109 F C -1.769 173.664 175.800 -0.611 0.000 1.162 109 F CA -0.638 56.894 58.000 -0.780 0.000 0.946 109 F CB 0.923 38.991 39.000 -1.553 0.000 1.211 109 F HN 0.418 nan 8.300 nan 0.000 0.447 110 W N 6.407 127.321 121.300 -0.645 0.000 2.417 110 W HA 0.680 5.339 4.660 -0.002 0.000 0.315 110 W C -1.324 174.875 176.519 -0.533 0.000 1.045 110 W CA -1.034 56.031 57.345 -0.467 0.000 1.221 110 W CB 1.660 30.861 29.460 -0.432 0.000 1.309 110 W HN 0.173 nan 8.180 nan 0.000 0.453 111 V N 4.435 124.246 119.914 -0.172 0.000 2.384 111 V HA 0.197 4.315 4.120 -0.002 0.000 0.287 111 V C -0.100 175.867 176.094 -0.211 0.000 1.020 111 V CA -0.915 61.262 62.300 -0.205 0.000 0.850 111 V CB 1.382 33.164 31.823 -0.069 0.000 0.987 111 V HN 0.636 nan 8.190 nan 0.000 0.436 112 D N 4.431 124.643 120.400 -0.314 0.000 2.708 112 D HA -0.195 4.444 4.640 -0.002 0.000 0.236 112 D C 1.344 177.122 176.300 -0.870 0.000 1.146 112 D CA 1.725 55.417 54.000 -0.513 0.000 0.662 112 D CB -1.031 39.622 40.800 -0.245 0.000 1.059 112 D HN 1.384 nan 8.370 nan 0.000 0.428 113 G N -0.793 107.527 108.800 -0.801 0.000 2.205 113 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.261 113 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.261 113 G C 0.327 175.224 174.900 -0.006 0.000 0.980 113 G CA 0.745 45.510 45.100 -0.558 0.000 0.632 113 G HN 0.451 nan 8.290 nan 0.000 0.533 114 K N 1.672 122.053 120.400 -0.033 0.000 2.206 114 K HA 0.443 4.762 4.320 -0.002 0.000 0.264 114 K C -2.558 173.935 176.600 -0.178 0.000 0.967 114 K CA -1.798 54.477 56.287 -0.020 0.000 0.844 114 K CB 2.810 35.272 32.500 -0.063 0.000 1.099 114 K HN 0.117 nan 8.250 nan 0.000 0.441 115 P HA 0.171 nan 4.420 nan 0.000 0.279 115 P C -0.667 176.293 177.300 -0.567 0.000 1.239 115 P CA -0.436 62.006 63.100 -1.098 0.000 0.789 115 P CB 1.003 31.693 31.700 -1.684 0.000 0.933 116 R N 1.365 121.572 120.500 -0.488 0.000 2.553 116 R HA 0.428 4.767 4.340 -0.002 0.000 0.263 116 R C 0.101 176.286 176.300 -0.192 0.000 1.066 116 R CA -1.063 54.911 56.100 -0.210 0.000 1.135 116 R CB 0.246 30.485 30.300 -0.101 0.000 1.148 116 R HN 0.291 nan 8.270 nan 0.000 0.558 117 V N 1.821 121.711 119.914 -0.039 0.000 3.139 117 V HA 0.060 4.179 4.120 -0.002 0.000 0.307 117 V C 1.098 177.217 176.094 0.041 0.000 1.095 117 V CA -0.014 62.271 62.300 -0.024 0.000 1.160 117 V CB -0.002 31.826 31.823 0.009 0.000 1.003 117 V HN 0.499 nan 8.190 nan 0.000 0.489 118 R N 2.184 122.691 120.500 0.012 0.000 2.390 118 R HA 0.512 4.851 4.340 -0.002 0.000 0.291 118 R C -0.451 175.902 176.300 0.088 0.000 1.070 118 R CA -0.465 55.666 56.100 0.052 0.000 1.014 118 R CB 0.821 31.128 30.300 0.012 0.000 1.007 118 R HN 0.654 nan 8.270 nan 0.000 0.466 119 K N 0.479 120.966 120.400 0.144 0.000 2.395 119 K HA 0.343 4.662 4.320 -0.002 0.000 0.245 119 K C -0.673 175.999 176.600 0.121 0.000 1.017 119 K CA -0.708 55.639 56.287 0.101 0.000 0.852 119 K CB 2.308 34.839 32.500 0.051 0.000 1.311 119 K HN 0.315 nan 8.250 nan 0.000 0.452 120 S N 1.055 116.809 115.700 0.091 0.000 2.475 120 S HA 0.691 5.160 4.470 -0.002 0.000 0.298 120 S C -1.613 173.073 174.600 0.143 0.000 1.119 120 S CA -0.687 57.582 58.200 0.114 0.000 1.085 120 S CB 0.406 63.650 63.200 0.073 0.000 1.028 120 S HN 0.419 nan 8.310 nan 0.000 0.489 121 L N 4.410 125.767 121.223 0.224 0.000 2.705 121 L HA 0.487 4.826 4.340 -0.002 0.000 0.260 121 L C -0.784 176.291 176.870 0.342 0.000 0.921 121 L CA -0.119 54.852 54.840 0.220 0.000 0.948 121 L CB 1.292 43.479 42.059 0.212 0.000 1.427 121 L HN 0.672 nan 8.230 nan 0.000 0.432 122 K N 2.653 123.178 120.400 0.208 0.000 3.148 122 K HA -0.213 4.105 4.320 -0.002 0.000 0.267 122 K C -0.017 176.872 176.600 0.482 0.000 0.996 122 K CA 0.973 57.410 56.287 0.250 0.000 0.737 122 K CB -0.825 31.682 32.500 0.012 0.000 1.308 122 K HN 0.807 nan 8.250 nan 0.000 0.470 123 K N 0.217 120.811 120.400 0.324 0.000 2.436 123 K HA 0.118 4.437 4.320 -0.002 0.000 0.275 123 K C 1.355 178.113 176.600 0.264 0.000 0.999 123 K CA 1.358 57.797 56.287 0.254 0.000 0.980 123 K CB 0.176 32.759 32.500 0.139 0.000 0.919 123 K HN 0.471 nan 8.250 nan 0.000 0.484 124 G N 2.440 111.372 108.800 0.221 0.000 2.245 124 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.264 124 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.264 124 G C 0.088 175.163 174.900 0.293 0.000 0.985 124 G CA 0.701 45.921 45.100 0.199 0.000 0.625 124 G HN 0.746 nan 8.290 nan 0.000 0.536 125 Y N 1.382 121.877 120.300 0.324 0.000 2.279 125 Y HA 0.480 5.029 4.550 -0.002 0.000 0.350 125 Y C 0.810 176.966 175.900 0.427 0.000 1.288 125 Y CA 1.161 59.457 58.100 0.327 0.000 1.547 125 Y CB 1.009 39.646 38.460 0.295 0.000 1.381 125 Y HN 0.374 nan 8.280 nan 0.000 0.630 126 T N 3.217 117.599 114.554 -0.287 0.000 3.143 126 T HA 0.428 4.777 4.350 -0.002 0.000 0.312 126 T C -1.794 172.804 174.700 -0.171 0.000 0.986 126 T CA -0.753 61.353 62.100 0.009 0.000 1.024 126 T CB -0.070 68.793 68.868 -0.008 0.000 1.030 126 T HN 0.514 nan 8.240 nan 0.000 0.448 127 V N 4.621 124.666 119.914 0.220 0.000 2.637 127 V HA 0.499 4.617 4.120 -0.002 0.000 0.296 127 V C 1.662 177.852 176.094 0.161 0.000 1.046 127 V CA 0.140 62.566 62.300 0.210 0.000 1.066 127 V CB 1.008 32.923 31.823 0.153 0.000 0.968 127 V HN 1.068 nan 8.190 nan 0.000 0.483 128 G N 2.902 111.809 108.800 0.179 0.000 2.432 128 G HA2 0.365 4.324 3.960 -0.002 0.000 0.239 128 G HA3 0.365 4.324 3.960 -0.002 0.000 0.239 128 G C 0.897 175.921 174.900 0.207 0.000 1.291 128 G CA 0.204 45.396 45.100 0.153 0.000 0.863 128 G HN 1.076 nan 8.290 nan 0.000 0.560 129 A N 1.517 124.421 122.820 0.141 0.000 1.935 129 A HA 0.152 4.471 4.320 -0.002 0.000 0.214 129 A C 1.318 178.958 177.584 0.094 0.000 1.178 129 A CA 1.045 53.168 52.037 0.143 0.000 0.640 129 A CB -0.213 18.852 19.000 0.108 0.000 0.825 129 A HN 0.771 nan 8.150 nan 0.000 0.447 130 E N 0.123 120.348 120.200 0.041 0.000 2.089 130 E HA 0.630 4.979 4.350 -0.002 0.000 0.284 130 E C -0.494 176.051 176.600 -0.093 0.000 1.023 130 E CA -0.248 56.145 56.400 -0.013 0.000 0.819 130 E CB 0.856 30.554 29.700 -0.004 0.000 1.076 130 E HN 0.312 nan 8.360 nan 0.000 0.396 131 A N 2.778 125.476 122.820 -0.203 0.000 2.566 131 A HA 0.577 4.896 4.320 -0.002 0.000 0.292 131 A C -0.932 176.434 177.584 -0.364 0.000 1.112 131 A CA -0.890 50.898 52.037 -0.414 0.000 0.707 131 A CB 2.295 20.674 19.000 -1.036 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.759 116.245 115.700 -0.357 0.000 2.438 132 S HA 0.615 5.083 4.470 -0.002 0.000 0.316 132 S C -0.699 173.709 174.600 -0.320 0.000 1.084 132 S CA -0.434 57.615 58.200 -0.251 0.000 1.107 132 S CB -0.438 62.650 63.200 -0.187 0.000 0.981 132 S HN 0.434 nan 8.310 nan 0.000 0.466 133 I N 6.399 126.823 120.570 -0.245 0.000 2.330 133 I HA 0.461 4.630 4.170 -0.002 0.000 0.289 133 I C -0.366 175.660 176.117 -0.152 0.000 1.001 133 I CA -0.421 60.732 61.300 -0.245 0.000 1.193 133 I CB 1.140 39.079 38.000 -0.102 0.000 1.345 133 I HN 0.487 nan 8.210 nan 0.000 0.461 134 I N 6.519 126.964 120.570 -0.207 0.000 2.569 134 I HA 0.387 4.555 4.170 -0.002 0.000 0.296 134 I C -0.990 175.096 176.117 -0.051 0.000 1.028 134 I CA -0.937 60.310 61.300 -0.088 0.000 1.082 134 I CB 2.464 40.372 38.000 -0.153 0.000 1.264 134 I HN 0.269 nan 8.210 nan 0.000 0.429 135 L N 3.993 125.267 121.223 0.084 0.000 2.322 135 L HA 0.630 4.968 4.340 -0.002 0.000 0.281 135 L C 0.725 177.626 176.870 0.052 0.000 1.014 135 L CA 0.118 55.044 54.840 0.143 0.000 0.815 135 L CB 1.208 43.434 42.059 0.279 0.000 1.247 135 L HN 0.861 nan 8.230 nan 0.000 0.421 136 G N 2.304 111.023 108.800 -0.135 0.000 2.157 136 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.239 136 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.239 136 G C 0.048 174.764 174.900 -0.306 0.000 0.982 136 G CA 0.353 45.124 45.100 -0.549 0.000 0.650 136 G HN 0.680 nan 8.290 nan 0.000 0.527 137 Q N -0.545 119.181 119.800 -0.123 0.000 2.617 137 Q HA 0.408 4.747 4.340 -0.002 0.000 0.270 137 Q C -0.703 175.265 176.000 -0.054 0.000 0.967 137 Q CA -0.529 55.233 55.803 -0.069 0.000 0.887 137 Q CB 0.945 29.633 28.738 -0.083 0.000 1.516 137 Q HN 0.378 nan 8.270 nan 0.000 0.395 138 E N 1.517 121.713 120.200 -0.007 0.000 2.409 138 E HA 0.065 4.414 4.350 -0.002 0.000 0.257 138 E C -1.085 175.449 176.600 -0.110 0.000 1.150 138 E CA 0.101 56.491 56.400 -0.018 0.000 0.942 138 E CB 0.982 30.694 29.700 0.020 0.000 0.979 138 E HN 0.447 nan 8.360 nan 0.000 0.447 139 Q N 2.325 122.045 119.800 -0.134 0.000 2.303 139 Q HA 0.186 4.524 4.340 -0.002 0.000 0.267 139 Q C -1.713 174.167 176.000 -0.200 0.000 1.011 139 Q CA -0.559 55.133 55.803 -0.186 0.000 0.740 139 Q CB 1.091 29.707 28.738 -0.204 0.000 1.250 139 Q HN 0.529 nan 8.270 nan 0.000 0.458 140 D N 3.338 123.603 120.400 -0.225 0.000 2.502 140 D HA 0.118 4.757 4.640 -0.002 0.000 0.301 140 D C 0.597 176.676 176.300 -0.368 0.000 1.202 140 D CA -0.140 53.678 54.000 -0.302 0.000 0.878 140 D CB 1.389 42.033 40.800 -0.259 0.000 1.062 140 D HN 0.414 nan 8.370 nan 0.000 0.499 141 S N 0.906 116.394 115.700 -0.352 0.000 2.265 141 S HA -0.289 4.180 4.470 -0.002 0.000 0.368 141 S C 1.400 175.896 174.600 -0.174 0.000 1.046 141 S CA 1.781 59.827 58.200 -0.256 0.000 2.010 141 S CB -0.660 62.445 63.200 -0.159 0.000 1.582 141 S HN 0.671 nan 8.310 nan 0.000 0.486 142 F N 2.414 122.340 119.950 -0.040 0.000 2.699 142 F HA 0.453 4.978 4.527 -0.003 0.000 0.299 142 F C 1.214 177.001 175.800 -0.022 0.000 1.316 142 F CA -0.354 57.629 58.000 -0.028 0.000 1.452 142 F CB -1.751 37.235 39.000 -0.023 0.000 1.098 142 F HN 0.412 nan 8.300 nan 0.000 0.543 143 G N 0.159 108.951 108.800 -0.014 0.000 3.016 143 G HA2 0.255 4.214 3.960 -0.002 0.000 0.518 143 G HA3 0.255 4.214 3.960 -0.002 0.000 0.518 143 G C 0.620 175.548 174.900 0.047 0.000 1.586 143 G CA -0.267 44.835 45.100 0.004 0.000 1.051 143 G HN 1.608 nan 8.290 nan 0.000 0.572 144 G N -0.419 108.403 108.800 0.038 0.000 2.902 144 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.215 144 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.215 144 G C 0.104 175.037 174.900 0.054 0.000 0.976 144 G CA 0.469 45.610 45.100 0.068 0.000 0.794 144 G HN 1.104 nan 8.290 nan 0.000 0.557 145 N N 0.388 119.103 118.700 0.025 0.000 2.525 145 N HA 0.453 5.192 4.740 -0.002 0.000 0.271 145 N C 0.765 176.350 175.510 0.124 0.000 1.194 145 N CA -0.589 52.486 53.050 0.041 0.000 0.964 145 N CB 0.893 39.370 38.487 -0.017 0.000 1.126 145 N HN 0.039 nan 8.380 nan 0.000 0.452 146 F N 1.365 121.303 119.950 -0.020 0.000 2.113 146 F HA 0.075 4.600 4.527 -0.002 0.000 0.297 146 F C 0.573 176.367 175.800 -0.010 0.000 1.103 146 F CA 1.375 59.368 58.000 -0.012 0.000 1.248 146 F CB -0.037 38.956 39.000 -0.012 0.000 0.999 146 F HN 0.514 nan 8.300 nan 0.000 0.475 147 E N -1.325 118.727 120.200 -0.247 0.000 2.339 147 E HA 0.473 4.821 4.350 -0.002 0.000 0.262 147 E C 0.091 176.603 176.600 -0.147 0.000 0.934 147 E CA -0.627 55.568 56.400 -0.341 0.000 0.802 147 E CB 1.333 30.745 29.700 -0.480 0.000 1.275 147 E HN 0.183 nan 8.360 nan 0.000 0.427 148 G N -0.070 108.658 108.800 -0.119 0.000 2.785 148 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.256 148 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.256 148 G C 0.443 175.313 174.900 -0.049 0.000 1.248 148 G CA 0.042 45.103 45.100 -0.065 0.000 0.914 148 G HN 0.436 nan 8.290 nan 0.000 0.580 149 S N -1.235 114.447 115.700 -0.030 0.000 2.456 149 S HA 0.096 4.564 4.470 -0.002 0.000 0.224 149 S C 0.691 175.309 174.600 0.029 0.000 1.035 149 S CA 0.816 59.009 58.200 -0.012 0.000 0.940 149 S CB -0.046 63.135 63.200 -0.032 0.000 0.799 149 S HN 0.842 nan 8.310 nan 0.000 0.508 150 Q N 1.737 121.555 119.800 0.031 0.000 2.667 150 Q HA -0.129 4.210 4.340 -0.002 0.000 0.210 150 Q C -0.879 175.187 176.000 0.109 0.000 1.417 150 Q CA 0.227 56.073 55.803 0.071 0.000 0.607 150 Q CB -1.410 27.374 28.738 0.077 0.000 0.739 150 Q HN 0.381 nan 8.270 nan 0.000 0.315 151 S N 2.998 118.733 115.700 0.059 0.000 2.603 151 S HA 0.550 5.019 4.470 -0.002 0.000 0.268 151 S C 0.038 174.561 174.600 -0.127 0.000 1.317 151 S CA -0.356 57.817 58.200 -0.045 0.000 1.012 151 S CB 0.678 63.801 63.200 -0.128 0.000 0.926 151 S HN 0.709 nan 8.310 nan 0.000 0.539 152 L N 2.750 123.757 121.223 -0.360 0.000 2.485 152 L HA 0.269 4.608 4.340 -0.002 0.000 0.275 152 L C -0.939 175.552 176.870 -0.632 0.000 1.207 152 L CA 0.491 54.906 54.840 -0.708 0.000 0.855 152 L CB 0.214 42.002 42.059 -0.452 0.000 1.114 152 L HN 0.365 nan 8.230 nan 0.000 0.485 153 V N 6.233 125.687 119.914 -0.767 0.000 2.349 153 V HA 0.918 5.037 4.120 -0.002 0.000 0.284 153 V C 0.491 176.516 176.094 -0.115 0.000 1.014 153 V CA 0.332 62.477 62.300 -0.259 0.000 0.826 153 V CB -0.013 31.706 31.823 -0.173 0.000 1.009 153 V HN 1.232 nan 8.190 nan 0.000 0.431 154 G N 4.420 113.275 108.800 0.092 0.000 2.373 154 G HA2 0.211 4.170 3.960 -0.002 0.000 0.250 154 G HA3 0.211 4.170 3.960 -0.002 0.000 0.250 154 G C -2.048 173.027 174.900 0.291 0.000 1.304 154 G CA -0.686 44.484 45.100 0.117 0.000 0.948 154 G HN 0.522 nan 8.290 nan 0.000 0.474 155 D N -0.283 120.322 120.400 0.341 0.000 2.269 155 D HA 0.766 5.405 4.640 -0.002 0.000 0.244 155 D C -0.364 176.304 176.300 0.614 0.000 0.992 155 D CA -0.126 54.157 54.000 0.471 0.000 0.894 155 D CB 2.471 43.559 40.800 0.478 0.000 1.248 155 D HN 0.588 nan 8.370 nan 0.000 0.468 156 I N 0.422 121.375 120.570 0.638 0.000 2.692 156 I HA 0.726 4.895 4.170 -0.002 0.000 0.293 156 I C -0.846 175.584 176.117 0.522 0.000 1.200 156 I CA -0.155 61.481 61.300 0.560 0.000 1.036 156 I CB 1.545 39.855 38.000 0.517 0.000 1.258 156 I HN 0.529 nan 8.210 nan 0.000 0.421 157 G N 3.356 112.333 108.800 0.296 0.000 2.554 157 G HA2 0.216 4.175 3.960 -0.002 0.000 0.306 157 G HA3 0.216 4.175 3.960 -0.002 0.000 0.306 157 G C -0.764 173.764 174.900 -0.620 0.000 1.320 157 G CA -0.617 44.413 45.100 -0.116 0.000 0.800 157 G HN 0.761 nan 8.290 nan 0.000 0.481 158 N N -1.510 116.301 118.700 -1.481 0.000 2.716 158 N HA -0.185 4.554 4.740 -0.002 0.000 0.250 158 N C 0.076 175.207 175.510 -0.633 0.000 1.033 158 N CA 0.843 53.239 53.050 -1.090 0.000 0.727 158 N CB -0.794 37.589 38.487 -0.173 0.000 0.950 158 N HN 1.050 nan 8.380 nan 0.000 0.541 159 V N -0.319 119.156 119.914 -0.732 0.000 2.461 159 V HA 0.542 4.660 4.120 -0.002 0.000 0.275 159 V C 0.229 176.359 176.094 0.061 0.000 1.047 159 V CA -0.138 62.068 62.300 -0.158 0.000 0.955 159 V CB 1.320 33.181 31.823 0.062 0.000 0.988 159 V HN 0.313 nan 8.190 nan 0.000 0.471 160 N N 5.356 124.040 118.700 -0.028 0.000 2.416 160 N HA 0.755 5.494 4.740 -0.002 0.000 0.276 160 N C -1.249 174.117 175.510 -0.241 0.000 1.261 160 N CA -0.656 52.307 53.050 -0.145 0.000 0.790 160 N CB 2.150 40.478 38.487 -0.265 0.000 1.554 160 N HN 0.900 nan 8.380 nan 0.000 0.481 161 M N 0.886 120.253 119.600 -0.389 0.000 2.322 161 M HA 0.460 4.938 4.480 -0.002 0.000 0.286 161 M C -1.976 174.206 176.300 -0.197 0.000 1.111 161 M CA -0.431 54.799 55.300 -0.116 0.000 0.941 161 M CB 1.742 34.369 32.600 0.046 0.000 1.671 161 M HN 0.518 nan 8.290 nan 0.000 0.470 162 W N 2.347 123.606 121.300 -0.067 0.000 2.719 162 W HA 0.295 4.953 4.660 -0.002 0.000 0.352 162 W C 0.090 176.584 176.519 -0.041 0.000 1.085 162 W CA -0.413 56.835 57.345 -0.162 0.000 1.187 162 W CB 1.622 30.694 29.460 -0.646 0.000 1.417 162 W HN 0.737 nan 8.180 nan 0.000 0.557 163 D N -0.249 120.338 120.400 0.311 0.000 2.325 163 D HA 0.057 4.695 4.640 -0.002 0.000 0.225 163 D C -0.161 176.378 176.300 0.398 0.000 1.096 163 D CA 0.139 54.350 54.000 0.352 0.000 0.844 163 D CB -0.426 40.571 40.800 0.328 0.000 0.925 163 D HN 0.115 nan 8.370 nan 0.000 0.513 164 F N -1.862 118.232 119.950 0.239 0.000 2.675 164 F HA 0.702 5.228 4.527 -0.002 0.000 0.324 164 F C -0.877 174.942 175.800 0.032 0.000 1.106 164 F CA -1.905 56.163 58.000 0.112 0.000 0.970 164 F CB 0.904 39.951 39.000 0.078 0.000 1.385 164 F HN -0.314 nan 8.300 nan 0.000 0.489 165 V N 3.261 123.245 119.914 0.116 0.000 2.385 165 V HA 0.240 4.359 4.120 -0.002 0.000 0.269 165 V C 0.000 176.026 176.094 -0.114 0.000 1.043 165 V CA -0.484 61.762 62.300 -0.090 0.000 0.906 165 V CB 0.580 32.363 31.823 -0.066 0.000 0.995 165 V HN 0.568 nan 8.190 nan 0.000 0.467 166 L N 5.208 126.186 121.223 -0.407 0.000 2.456 166 L HA 0.210 4.548 4.340 -0.002 0.000 0.272 166 L C 1.002 177.692 176.870 -0.300 0.000 1.189 166 L CA 0.987 55.551 54.840 -0.460 0.000 0.846 166 L CB 1.169 42.735 42.059 -0.822 0.000 1.111 166 L HN 0.929 nan 8.230 nan 0.000 0.475 167 S N 3.206 118.772 115.700 -0.224 0.000 2.645 167 S HA 0.429 4.898 4.470 -0.002 0.000 0.266 167 S C -1.888 172.547 174.600 -0.274 0.000 1.258 167 S CA -1.049 57.053 58.200 -0.163 0.000 0.990 167 S CB 0.796 63.943 63.200 -0.089 0.000 0.967 167 S HN 0.505 nan 8.310 nan 0.000 0.556 168 P HA -0.086 nan 4.420 nan 0.000 0.216 168 P C 0.747 177.875 177.300 -0.287 0.000 1.150 168 P CA 1.239 64.195 63.100 -0.239 0.000 0.837 168 P CB -0.017 31.745 31.700 0.103 0.000 0.786 169 D N -0.547 119.753 120.400 -0.166 0.000 2.144 169 D HA -0.133 4.505 4.640 -0.002 0.000 0.200 169 D C 1.807 177.997 176.300 -0.183 0.000 0.978 169 D CA 1.083 55.004 54.000 -0.133 0.000 0.833 169 D CB -0.233 40.524 40.800 -0.072 0.000 0.961 169 D HN 0.368 nan 8.370 nan 0.000 0.470 170 E N 0.793 120.855 120.200 -0.230 0.000 2.047 170 E HA -0.071 4.277 4.350 -0.002 0.000 0.191 170 E C 2.430 178.785 176.600 -0.408 0.000 0.987 170 E CA 0.371 56.611 56.400 -0.267 0.000 0.799 170 E CB -0.039 29.492 29.700 -0.283 0.000 0.752 170 E HN 0.254 nan 8.360 nan 0.000 0.449 171 I N 2.048 122.271 120.570 -0.578 0.000 2.399 171 I HA -0.292 3.876 4.170 -0.002 0.000 0.254 171 I C 2.481 178.285 176.117 -0.522 0.000 1.146 171 I CA 0.807 61.660 61.300 -0.744 0.000 1.412 171 I CB -0.405 36.830 38.000 -1.275 0.000 1.076 171 I HN 0.221 nan 8.210 nan 0.000 0.432 172 N N 0.573 119.038 118.700 -0.392 0.000 2.135 172 N HA -0.184 4.555 4.740 -0.002 0.000 0.186 172 N C 2.035 177.485 175.510 -0.101 0.000 1.027 172 N CA 2.146 55.087 53.050 -0.180 0.000 0.849 172 N CB 0.021 38.440 38.487 -0.113 0.000 1.002 172 N HN 0.399 nan 8.380 nan 0.000 0.425 173 T N -0.291 114.192 114.554 -0.118 0.000 2.788 173 T HA -0.097 4.252 4.350 -0.002 0.000 0.268 173 T C 2.120 176.786 174.700 -0.056 0.000 1.044 173 T CA 0.911 62.980 62.100 -0.051 0.000 1.139 173 T CB -0.424 68.448 68.868 0.007 0.000 0.867 173 T HN 0.077 nan 8.240 nan 0.000 0.454 174 I N 0.637 121.088 120.570 -0.199 0.000 2.163 174 I HA -0.078 4.091 4.170 -0.002 0.000 0.243 174 I C 2.325 178.348 176.117 -0.156 0.000 1.085 174 I CA 1.388 62.493 61.300 -0.324 0.000 1.347 174 I CB -0.854 36.821 38.000 -0.542 0.000 1.044 174 I HN 0.316 nan 8.210 nan 0.000 0.408 175 Y N 0.503 120.611 120.300 -0.320 0.000 2.114 175 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 175 Y C 2.174 177.911 175.900 -0.271 0.000 1.143 175 Y CA 1.468 59.298 58.100 -0.449 0.000 1.135 175 Y CB -0.479 37.776 38.460 -0.342 0.000 0.980 175 Y HN 0.030 nan 8.280 nan 0.000 0.499 176 L N 0.631 121.665 121.223 -0.315 0.000 2.549 176 L HA 0.151 4.490 4.340 -0.002 0.000 0.229 176 L C 1.352 178.114 176.870 -0.181 0.000 1.158 176 L CA 1.398 56.039 54.840 -0.332 0.000 0.842 176 L CB -1.290 40.673 42.059 -0.160 0.000 0.952 176 L HN 0.522 nan 8.230 nan 0.000 0.452 177 G N -0.811 107.942 108.800 -0.078 0.000 2.520 177 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.264 177 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.264 177 G C 0.477 175.428 174.900 0.085 0.000 1.140 177 G CA -0.028 45.095 45.100 0.038 0.000 1.012 177 G HN 0.679 nan 8.290 nan 0.000 0.511 178 G N -0.073 108.827 108.800 0.167 0.000 2.753 178 G HA2 0.901 4.860 3.960 -0.002 0.000 0.285 178 G HA3 0.901 4.860 3.960 -0.002 0.000 0.285 178 G C -2.383 172.660 174.900 0.239 0.000 1.344 178 G CA -0.933 44.261 45.100 0.157 0.000 1.050 178 G HN 0.377 nan 8.290 nan 0.000 0.532 179 P HA 0.585 nan 4.420 nan 0.000 0.298 179 P C -1.470 175.941 177.300 0.185 0.000 1.314 179 P CA -0.364 62.752 63.100 0.027 0.000 0.854 179 P CB 1.317 33.020 31.700 0.005 0.000 1.019 180 F N -1.956 118.072 119.950 0.130 0.000 2.741 180 F HA 0.662 5.188 4.527 -0.002 0.000 0.313 180 F C -1.085 174.838 175.800 0.206 0.000 1.153 180 F CA -1.120 56.999 58.000 0.199 0.000 0.931 180 F CB 0.900 40.071 39.000 0.284 0.000 1.335 180 F HN 0.107 nan 8.300 nan 0.000 0.460 181 S N 2.051 118.029 115.700 0.464 0.000 2.745 181 S HA 0.609 5.078 4.470 -0.002 0.000 0.283 181 S C -2.739 172.042 174.600 0.301 0.000 1.170 181 S CA -1.111 57.255 58.200 0.277 0.000 1.119 181 S CB 0.955 64.265 63.200 0.182 0.000 1.035 181 S HN 0.419 nan 8.310 nan 0.000 0.483 182 P HA 0.269 nan 4.420 nan 0.000 0.272 182 P C -0.019 177.153 177.300 -0.214 0.000 1.240 182 P CA -0.260 62.432 63.100 -0.680 0.000 0.791 182 P CB 0.421 31.690 31.700 -0.718 0.000 0.978 183 N N 0.002 118.602 118.700 -0.166 0.000 2.305 183 N HA 0.099 4.837 4.740 -0.002 0.000 0.248 183 N C -0.215 175.333 175.510 0.064 0.000 1.290 183 N CA -0.170 52.913 53.050 0.054 0.000 0.873 183 N CB -0.181 38.436 38.487 0.217 0.000 1.261 183 N HN 0.143 nan 8.380 nan 0.000 0.504 184 V N -0.900 119.015 119.914 0.001 0.000 3.837 184 V HA 0.381 4.499 4.120 -0.002 0.000 0.182 184 V C -0.669 175.463 176.094 0.062 0.000 1.356 184 V CA 0.122 62.464 62.300 0.069 0.000 1.260 184 V CB 0.191 32.080 31.823 0.111 0.000 1.287 184 V HN 0.080 nan 8.190 nan 0.000 0.572 185 L N 2.275 123.507 121.223 0.016 0.000 2.341 185 L HA 0.645 4.984 4.340 -0.002 0.000 0.278 185 L C -0.733 176.137 176.870 -0.000 0.000 1.005 185 L CA 0.043 54.928 54.840 0.075 0.000 0.818 185 L CB 1.438 43.592 42.059 0.158 0.000 1.259 185 L HN 0.267 nan 8.230 nan 0.000 0.418 186 N N 2.482 121.227 118.700 0.074 0.000 2.448 186 N HA 0.082 4.820 4.740 -0.002 0.000 0.279 186 N C 0.322 175.944 175.510 0.187 0.000 1.025 186 N CA -0.471 52.624 53.050 0.075 0.000 0.898 186 N CB 1.115 39.617 38.487 0.026 0.000 1.303 186 N HN 0.721 nan 8.380 nan 0.000 0.495 187 W N 4.200 125.519 121.300 0.031 0.000 2.421 187 W HA -0.056 4.603 4.660 -0.002 0.000 0.270 187 W C 0.727 177.264 176.519 0.029 0.000 1.233 187 W CA 0.509 57.886 57.345 0.054 0.000 1.226 187 W CB 0.482 29.993 29.460 0.085 0.000 1.121 187 W HN 0.508 nan 8.180 nan 0.000 0.579 188 R N -0.133 120.414 120.500 0.078 0.000 2.240 188 R HA 0.050 4.389 4.340 -0.002 0.000 0.203 188 R C 0.766 177.036 176.300 -0.050 0.000 1.011 188 R CA 0.893 56.980 56.100 -0.021 0.000 1.007 188 R CB -0.104 30.191 30.300 -0.008 0.000 0.911 188 R HN 0.045 nan 8.270 nan 0.000 0.468 189 A N 1.111 123.918 122.820 -0.021 0.000 3.365 189 A HA 0.276 4.595 4.320 -0.002 0.000 0.258 189 A C -0.648 176.949 177.584 0.022 0.000 0.964 189 A CA -0.590 51.442 52.037 -0.007 0.000 0.988 189 A CB 0.089 19.093 19.000 0.007 0.000 1.193 189 A HN 0.091 nan 8.150 nan 0.000 0.508 190 L N 0.402 121.624 121.223 -0.001 0.000 2.397 190 L HA 0.459 4.798 4.340 -0.002 0.000 0.271 190 L C 0.296 177.275 176.870 0.182 0.000 1.148 190 L CA 0.433 55.325 54.840 0.086 0.000 0.825 190 L CB 0.868 42.900 42.059 -0.045 0.000 1.117 190 L HN 0.333 nan 8.230 nan 0.000 0.456 191 K N 4.378 124.900 120.400 0.203 0.000 2.521 191 K HA 0.376 4.695 4.320 -0.002 0.000 0.248 191 K C -1.593 175.131 176.600 0.208 0.000 0.978 191 K CA -0.576 55.790 56.287 0.132 0.000 0.947 191 K CB 0.612 33.153 32.500 0.068 0.000 1.165 191 K HN 0.576 nan 8.250 nan 0.000 0.445 192 Y N -0.241 120.091 120.300 0.053 0.000 2.698 192 Y HA 0.654 5.203 4.550 -0.002 0.000 0.332 192 Y C -1.153 174.757 175.900 0.018 0.000 1.119 192 Y CA -1.391 56.745 58.100 0.058 0.000 1.109 192 Y CB 1.333 39.861 38.460 0.114 0.000 1.308 192 Y HN 0.370 nan 8.280 nan 0.000 0.499 193 E N 1.054 121.306 120.200 0.086 0.000 2.287 193 E HA 0.545 4.893 4.350 -0.002 0.000 0.274 193 E C -2.040 174.563 176.600 0.004 0.000 0.896 193 E CA -0.709 55.665 56.400 -0.043 0.000 0.788 193 E CB 2.451 32.130 29.700 -0.034 0.000 1.244 193 E HN 0.659 nan 8.360 nan 0.000 0.408 194 V N 3.244 123.141 119.914 -0.030 0.000 2.644 194 V HA 0.384 4.502 4.120 -0.002 0.000 0.295 194 V C -0.300 175.645 176.094 -0.248 0.000 1.053 194 V CA -0.317 61.910 62.300 -0.122 0.000 0.987 194 V CB 1.628 33.422 31.823 -0.048 0.000 1.006 194 V HN 0.676 nan 8.190 nan 0.000 0.472 195 Q N 1.655 121.215 119.800 -0.399 0.000 2.263 195 Q HA 0.605 4.943 4.340 -0.002 0.000 0.262 195 Q C -0.212 175.575 176.000 -0.354 0.000 0.984 195 Q CA 0.749 56.272 55.803 -0.467 0.000 0.813 195 Q CB 1.652 29.845 28.738 -0.909 0.000 1.299 195 Q HN 1.257 nan 8.270 nan 0.000 0.428 196 G N 2.683 111.351 108.800 -0.221 0.000 2.482 196 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.214 196 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.214 196 G C -0.779 174.008 174.900 -0.189 0.000 1.271 196 G CA -0.257 44.755 45.100 -0.145 0.000 0.944 196 G HN 0.573 nan 8.290 nan 0.000 0.568 197 E N 0.027 120.146 120.200 -0.135 0.000 1.972 197 E HA 0.466 4.815 4.350 -0.002 0.000 0.292 197 E C 0.100 176.505 176.600 -0.325 0.000 1.193 197 E CA 0.338 56.600 56.400 -0.229 0.000 1.228 197 E CB 0.303 29.989 29.700 -0.023 0.000 1.167 197 E HN 1.537 nan 8.360 nan 0.000 0.479 198 V N 2.665 122.238 119.914 -0.568 0.000 2.638 198 V HA 0.658 4.777 4.120 -0.002 0.000 0.306 198 V C -1.380 174.325 176.094 -0.647 0.000 1.052 198 V CA -0.661 61.311 62.300 -0.547 0.000 0.885 198 V CB 0.784 32.293 31.823 -0.523 0.000 0.999 198 V HN 0.279 nan 8.190 nan 0.000 0.424 199 F N 2.188 122.084 119.950 -0.090 0.000 2.575 199 F HA 0.766 5.291 4.527 -0.002 0.000 0.330 199 F C 0.593 176.409 175.800 0.026 0.000 1.056 199 F CA -0.812 57.179 58.000 -0.014 0.000 0.964 199 F CB 2.389 41.376 39.000 -0.021 0.000 1.258 199 F HN 0.410 nan 8.300 nan 0.000 0.484 200 T N 2.692 117.383 114.554 0.228 0.000 2.788 200 T HA 0.463 4.811 4.350 -0.002 0.000 0.296 200 T C -0.393 174.328 174.700 0.035 0.000 1.009 200 T CA -0.803 61.348 62.100 0.085 0.000 0.949 200 T CB 0.627 69.520 68.868 0.041 0.000 0.946 200 T HN 0.219 nan 8.240 nan 0.000 0.453 201 K N 2.820 123.211 120.400 -0.014 0.000 2.433 201 K HA 0.592 4.911 4.320 -0.002 0.000 0.252 201 K C -2.939 173.598 176.600 -0.105 0.000 1.015 201 K CA -2.740 53.516 56.287 -0.051 0.000 0.860 201 K CB 1.158 33.628 32.500 -0.050 0.000 1.359 201 K HN 0.161 nan 8.250 nan 0.000 0.452 202 P HA 0.042 nan 4.420 nan 0.000 0.268 202 P C -0.611 176.530 177.300 -0.265 0.000 1.204 202 P CA -0.144 62.859 63.100 -0.160 0.000 0.768 202 P CB 0.307 31.928 31.700 -0.131 0.000 0.842 203 Q N 2.242 121.812 119.800 -0.384 0.000 2.364 203 Q HA 0.091 4.430 4.340 -0.002 0.000 0.267 203 Q C -0.148 175.421 176.000 -0.719 0.000 0.999 203 Q CA -0.091 55.241 55.803 -0.785 0.000 0.886 203 Q CB 0.324 28.425 28.738 -1.062 0.000 1.243 203 Q HN 0.288 nan 8.270 nan 0.000 0.415 204 L N 0.731 121.465 121.223 -0.814 0.000 2.307 204 L HA 0.115 4.453 4.340 -0.002 0.000 0.211 204 L C 0.491 177.181 176.870 -0.300 0.000 1.099 204 L CA 0.312 54.919 54.840 -0.388 0.000 0.816 204 L CB -0.449 41.533 42.059 -0.128 0.000 0.952 204 L HN 0.705 nan 8.230 nan 0.000 0.455 205 W N 0.686 121.873 121.300 -0.189 0.000 2.237 205 W HA 0.563 5.222 4.660 -0.002 0.000 0.335 205 W C -2.086 174.305 176.519 -0.215 0.000 1.230 205 W CA -2.354 54.838 57.345 -0.255 0.000 1.253 205 W CB -1.097 28.098 29.460 -0.443 0.000 1.129 205 W HN -0.276 nan 8.180 nan 0.000 0.590 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 206 P CB 0.000 31.691 31.700 -0.016 0.000 0.726