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 2iif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASTKSELIE RLATQQSHIP AKTVEDAVKE MLEHMASTLA QGGSGGLTKA DATA SEQUENCE EMSEYLFDKL GLSKRDAKEL VELFFEEIRR ALENGEQVEL SGFGNFDLRD DATA SEQUENCE KNQRPGRNPK TGEDIPITAR RVVTFRPGQK LKSRVENAGG GERIEIRGFG DATA SEQUENCE SFSLHYRAPR TGRNPKTGDK VELEGKYVPH FKPGKELRDR ANIYGGSGHH DATA SEQUENCE HHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 A N 0.769 123.613 122.820 0.040 0.000 2.500 2 A HA 0.721 5.039 4.320 -0.004 0.000 0.291 2 A C -0.855 176.760 177.584 0.051 0.000 1.048 2 A CA -0.428 51.638 52.037 0.049 0.000 0.791 2 A CB 1.491 20.518 19.000 0.045 0.000 1.309 2 A HN 0.336 nan 8.150 nan 0.000 0.397 3 S N 1.819 117.557 115.700 0.063 0.000 2.437 3 S HA 0.727 5.195 4.470 -0.004 0.000 0.305 3 S C 0.536 175.184 174.600 0.078 0.000 1.109 3 S CA 0.345 58.582 58.200 0.061 0.000 1.099 3 S CB 0.485 63.718 63.200 0.055 0.000 1.004 3 S HN 1.467 nan 8.310 nan 0.000 0.475 4 T N 2.096 116.692 114.554 0.069 0.000 2.849 4 T HA 0.397 4.745 4.350 -0.004 0.000 0.276 4 T C 1.223 175.975 174.700 0.086 0.000 0.971 4 T CA -0.679 61.469 62.100 0.081 0.000 0.949 4 T CB 0.688 69.594 68.868 0.063 0.000 1.093 4 T HN 0.619 nan 8.240 nan 0.000 0.545 5 K N 0.117 120.575 120.400 0.096 0.000 2.057 5 K HA -0.148 4.169 4.320 -0.004 0.000 0.207 5 K C 2.498 179.137 176.600 0.065 0.000 1.049 5 K CA 1.768 58.114 56.287 0.097 0.000 0.931 5 K CB -0.493 32.065 32.500 0.097 0.000 0.714 5 K HN 0.710 nan 8.250 nan 0.000 0.440 6 S N 0.619 116.349 115.700 0.051 0.000 2.345 6 S HA -0.142 4.326 4.470 -0.004 0.000 0.220 6 S C 1.674 176.293 174.600 0.032 0.000 1.031 6 S CA 1.138 59.358 58.200 0.034 0.000 0.996 6 S CB -0.412 62.805 63.200 0.028 0.000 0.882 6 S HN 0.383 nan 8.310 nan 0.000 0.445 7 E N 1.082 121.304 120.200 0.036 0.000 2.267 7 E HA -0.044 4.304 4.350 -0.004 0.000 0.197 7 E C 1.959 178.577 176.600 0.030 0.000 0.998 7 E CA 0.987 57.405 56.400 0.031 0.000 0.830 7 E CB -0.308 29.412 29.700 0.033 0.000 0.751 7 E HN 0.585 nan 8.360 nan 0.000 0.491 8 L N 0.307 121.554 121.223 0.039 0.000 2.168 8 L HA 0.012 4.350 4.340 -0.004 0.000 0.203 8 L C 2.096 178.988 176.870 0.036 0.000 1.078 8 L CA 0.676 55.538 54.840 0.037 0.000 0.780 8 L CB 0.107 42.196 42.059 0.050 0.000 0.939 8 L HN 0.046 nan 8.230 nan 0.000 0.451 9 I N 0.061 120.653 120.570 0.037 0.000 2.454 9 I HA -0.268 3.900 4.170 -0.004 0.000 0.254 9 I C 2.380 178.503 176.117 0.010 0.000 1.156 9 I CA 1.314 62.626 61.300 0.020 0.000 1.433 9 I CB -0.351 37.653 38.000 0.007 0.000 1.082 9 I HN 0.462 nan 8.210 nan 0.000 0.432 10 E N 1.479 121.688 120.200 0.014 0.000 2.072 10 E HA -0.177 4.171 4.350 -0.004 0.000 0.190 10 E C 2.348 178.954 176.600 0.010 0.000 0.982 10 E CA 0.818 57.223 56.400 0.009 0.000 0.803 10 E CB 0.144 29.851 29.700 0.012 0.000 0.755 10 E HN 0.423 nan 8.360 nan 0.000 0.453 11 R N 0.078 120.586 120.500 0.014 0.000 2.115 11 R HA -0.037 4.301 4.340 -0.004 0.000 0.226 11 R C 2.525 178.834 176.300 0.014 0.000 1.100 11 R CA 0.794 56.902 56.100 0.013 0.000 0.980 11 R CB -0.155 30.152 30.300 0.012 0.000 0.875 11 R HN 0.270 nan 8.270 nan 0.000 0.445 12 L N 0.121 121.354 121.223 0.016 0.000 2.156 12 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 12 L C 2.647 179.524 176.870 0.011 0.000 1.095 12 L CA 0.908 55.758 54.840 0.017 0.000 0.770 12 L CB -0.522 41.551 42.059 0.022 0.000 0.914 12 L HN 0.202 nan 8.230 nan 0.000 0.439 13 A N 0.455 123.276 122.820 0.002 0.000 1.855 13 A HA -0.212 4.106 4.320 -0.004 0.000 0.215 13 A C 2.341 179.929 177.584 0.007 0.000 1.191 13 A CA 2.162 54.196 52.037 -0.006 0.000 0.613 13 A CB -1.119 17.875 19.000 -0.011 0.000 0.829 13 A HN 0.473 nan 8.150 nan 0.000 0.442 14 T N -2.315 112.246 114.554 0.011 0.000 3.139 14 T HA -0.059 4.289 4.350 -0.004 0.000 0.267 14 T C 1.054 175.769 174.700 0.025 0.000 1.164 14 T CA 1.509 63.619 62.100 0.016 0.000 1.075 14 T CB -0.305 68.570 68.868 0.013 0.000 0.904 14 T HN 0.617 nan 8.240 nan 0.000 0.540 15 Q N -0.320 119.499 119.800 0.032 0.000 2.135 15 Q HA 0.253 4.591 4.340 -0.004 0.000 0.222 15 Q C 0.000 176.050 176.000 0.082 0.000 0.808 15 Q CA -0.175 55.655 55.803 0.045 0.000 1.049 15 Q CB 0.854 29.613 28.738 0.034 0.000 1.168 15 Q HN 0.373 nan 8.270 nan 0.000 0.483 16 Q N -0.279 119.574 119.800 0.089 0.000 2.458 16 Q HA 0.108 4.446 4.340 -0.004 0.000 0.332 16 Q C 0.698 176.745 176.000 0.077 0.000 0.825 16 Q CA 0.115 56.003 55.803 0.141 0.000 1.076 16 Q CB 1.224 29.984 28.738 0.037 0.000 1.394 16 Q HN 0.311 nan 8.270 nan 0.000 0.393 17 S N 0.168 115.948 115.700 0.134 0.000 2.374 17 S HA -0.231 4.237 4.470 -0.004 0.000 0.227 17 S C 1.616 176.257 174.600 0.068 0.000 1.037 17 S CA 1.830 60.076 58.200 0.077 0.000 1.024 17 S CB -0.717 62.529 63.200 0.076 0.000 0.861 17 S HN 0.668 nan 8.310 nan 0.000 0.456 18 H N 1.601 120.668 119.070 -0.005 0.000 2.566 18 H HA 0.243 4.797 4.556 -0.004 0.000 0.285 18 H C 0.399 175.722 175.328 -0.008 0.000 1.041 18 H CA 0.437 56.482 56.048 -0.005 0.000 1.207 18 H CB -0.735 29.026 29.762 -0.002 0.000 1.353 18 H HN 0.464 nan 8.280 nan 0.000 0.604 19 I N 3.510 123.820 120.570 -0.433 0.000 2.466 19 I HA 0.243 4.411 4.170 -0.004 0.000 0.289 19 I C -2.393 173.618 176.117 -0.175 0.000 1.026 19 I CA -2.421 58.658 61.300 -0.368 0.000 1.078 19 I CB 2.515 40.229 38.000 -0.478 0.000 1.249 19 I HN -0.110 nan 8.210 nan 0.000 0.429 20 P HA -0.014 nan 4.420 nan 0.000 0.265 20 P C 0.534 177.788 177.300 -0.076 0.000 1.193 20 P CA 0.091 63.143 63.100 -0.080 0.000 0.765 20 P CB 1.235 32.893 31.700 -0.070 0.000 0.823 21 A N 4.435 127.221 122.820 -0.056 0.000 1.892 21 A HA -0.258 4.060 4.320 -0.004 0.000 0.218 21 A C 2.175 179.728 177.584 -0.052 0.000 1.188 21 A CA 2.372 54.381 52.037 -0.048 0.000 0.631 21 A CB -1.111 17.870 19.000 -0.032 0.000 0.822 21 A HN 0.497 nan 8.150 nan 0.000 0.447 22 K N -0.621 119.749 120.400 -0.050 0.000 2.211 22 K HA -0.088 4.229 4.320 -0.004 0.000 0.204 22 K C 1.874 178.434 176.600 -0.066 0.000 1.047 22 K CA 2.111 58.367 56.287 -0.051 0.000 0.935 22 K CB -0.602 31.870 32.500 -0.047 0.000 0.728 22 K HN 0.497 nan 8.250 nan 0.000 0.452 23 T N -0.568 113.940 114.554 -0.076 0.000 2.809 23 T HA -0.031 4.317 4.350 -0.004 0.000 0.260 23 T C 1.671 176.313 174.700 -0.097 0.000 1.039 23 T CA 1.158 63.203 62.100 -0.092 0.000 1.141 23 T CB -0.142 68.666 68.868 -0.101 0.000 0.869 23 T HN -0.057 nan 8.240 nan 0.000 0.437 24 V N 1.721 121.580 119.914 -0.092 0.000 2.688 24 V HA -0.168 3.950 4.120 -0.004 0.000 0.256 24 V C 2.383 178.427 176.094 -0.084 0.000 1.084 24 V CA 1.788 64.035 62.300 -0.088 0.000 1.103 24 V CB -0.549 31.232 31.823 -0.071 0.000 0.688 24 V HN 0.552 nan 8.190 nan 0.000 0.480 25 E N -0.231 119.924 120.200 -0.074 0.000 2.075 25 E HA -0.164 4.184 4.350 -0.004 0.000 0.190 25 E C 1.856 178.406 176.600 -0.084 0.000 0.969 25 E CA 0.855 57.215 56.400 -0.068 0.000 0.815 25 E CB -0.004 29.666 29.700 -0.048 0.000 0.776 25 E HN 0.556 nan 8.360 nan 0.000 0.457 26 D N 0.815 121.163 120.400 -0.086 0.000 2.149 26 D HA -0.176 4.462 4.640 -0.004 0.000 0.198 26 D C 1.829 178.058 176.300 -0.118 0.000 0.990 26 D CA 1.203 55.148 54.000 -0.092 0.000 0.839 26 D CB -0.179 40.566 40.800 -0.093 0.000 0.948 26 D HN 0.288 nan 8.370 nan 0.000 0.460 27 A N 1.040 123.778 122.820 -0.137 0.000 1.859 27 A HA -0.196 4.121 4.320 -0.004 0.000 0.217 27 A C 2.622 180.055 177.584 -0.251 0.000 1.198 27 A CA 1.757 53.691 52.037 -0.173 0.000 0.629 27 A CB -1.025 17.876 19.000 -0.166 0.000 0.830 27 A HN 0.140 nan 8.150 nan 0.000 0.446 28 V N 0.386 120.130 119.914 -0.284 0.000 2.324 28 V HA -0.354 3.764 4.120 -0.004 0.000 0.250 28 V C 2.510 178.409 176.094 -0.324 0.000 1.060 28 V CA 2.593 64.643 62.300 -0.417 0.000 1.042 28 V CB -0.809 30.872 31.823 -0.236 0.000 0.650 28 V HN 0.588 nan 8.190 nan 0.000 0.450 29 K N -0.582 119.709 120.400 -0.181 0.000 2.026 29 K HA -0.163 4.155 4.320 -0.004 0.000 0.208 29 K C 2.199 178.738 176.600 -0.101 0.000 1.048 29 K CA 1.327 57.544 56.287 -0.117 0.000 0.929 29 K CB -0.243 32.216 32.500 -0.068 0.000 0.713 29 K HN 0.389 nan 8.250 nan 0.000 0.439 30 E N 0.804 120.955 120.200 -0.081 0.000 2.110 30 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 30 E C 2.011 178.643 176.600 0.054 0.000 0.988 30 E CA 1.188 57.610 56.400 0.036 0.000 0.804 30 E CB -0.108 29.609 29.700 0.028 0.000 0.745 30 E HN 0.378 nan 8.360 nan 0.000 0.458 31 M N 0.088 119.611 119.600 -0.128 0.000 2.067 31 M HA -0.117 4.361 4.480 -0.004 0.000 0.260 31 M C 2.436 178.587 176.300 -0.249 0.000 1.069 31 M CA 1.312 56.486 55.300 -0.209 0.000 1.117 31 M CB -0.448 31.800 32.600 -0.586 0.000 1.334 31 M HN 0.051 nan 8.290 nan 0.000 0.407 32 L N -0.186 120.831 121.223 -0.342 0.000 2.191 32 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 32 L C 2.487 179.221 176.870 -0.226 0.000 1.103 32 L CA 0.885 55.481 54.840 -0.407 0.000 0.769 32 L CB -0.662 41.184 42.059 -0.356 0.000 0.908 32 L HN 0.302 nan 8.230 nan 0.000 0.438 33 E N -0.245 119.896 120.200 -0.098 0.000 2.112 33 E HA -0.219 4.129 4.350 -0.004 0.000 0.190 33 E C 2.056 178.652 176.600 -0.006 0.000 0.979 33 E CA 1.337 57.724 56.400 -0.021 0.000 0.814 33 E CB -0.162 29.547 29.700 0.015 0.000 0.762 33 E HN 0.502 nan 8.360 nan 0.000 0.460 34 H N -0.802 118.166 119.070 -0.170 0.000 2.357 34 H HA -0.029 4.525 4.556 -0.003 0.000 0.301 34 H C 2.023 177.246 175.328 -0.174 0.000 1.082 34 H CA 1.353 57.237 56.048 -0.272 0.000 1.342 34 H CB 0.115 29.668 29.762 -0.347 0.000 1.389 34 H HN 0.174 nan 8.280 nan 0.000 0.511 35 M N 0.314 119.832 119.600 -0.136 0.000 2.065 35 M HA -0.171 4.307 4.480 -0.004 0.000 0.259 35 M C 2.867 179.140 176.300 -0.045 0.000 1.071 35 M CA 1.579 56.767 55.300 -0.187 0.000 1.109 35 M CB -0.283 32.120 32.600 -0.328 0.000 1.313 35 M HN 0.400 nan 8.290 nan 0.000 0.408 36 A N -0.505 122.329 122.820 0.024 0.000 1.892 36 A HA -0.226 4.092 4.320 -0.004 0.000 0.218 36 A C 2.273 179.906 177.584 0.082 0.000 1.188 36 A CA 2.461 54.587 52.037 0.148 0.000 0.631 36 A CB -1.127 17.979 19.000 0.177 0.000 0.822 36 A HN 0.507 nan 8.150 nan 0.000 0.447 37 S N -1.157 114.570 115.700 0.045 0.000 2.359 37 S HA -0.165 4.303 4.470 -0.004 0.000 0.224 37 S C 2.097 176.717 174.600 0.033 0.000 1.035 37 S CA 2.284 60.505 58.200 0.036 0.000 1.018 37 S CB -0.721 62.489 63.200 0.017 0.000 0.876 37 S HN 0.648 nan 8.310 nan 0.000 0.448 38 T N 3.074 117.639 114.554 0.017 0.000 2.635 38 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 38 T C 1.751 176.461 174.700 0.016 0.000 1.040 38 T CA 1.803 63.901 62.100 -0.003 0.000 1.156 38 T CB -0.594 68.230 68.868 -0.074 0.000 0.863 38 T HN 0.348 nan 8.240 nan 0.000 0.430 39 L N 0.427 121.672 121.223 0.035 0.000 2.083 39 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 39 L C 2.982 179.883 176.870 0.052 0.000 1.083 39 L CA 1.308 56.183 54.840 0.059 0.000 0.752 39 L CB -0.623 41.495 42.059 0.098 0.000 0.899 39 L HN 0.275 nan 8.230 nan 0.000 0.433 40 A N -0.551 122.303 122.820 0.057 0.000 1.855 40 A HA -0.134 4.184 4.320 -0.004 0.000 0.213 40 A C 2.116 179.722 177.584 0.037 0.000 1.195 40 A CA 1.220 53.291 52.037 0.056 0.000 0.610 40 A CB -0.146 18.891 19.000 0.062 0.000 0.837 40 A HN 0.478 nan 8.150 nan 0.000 0.444 41 Q N -2.402 117.416 119.800 0.029 0.000 2.581 41 Q HA 0.382 4.720 4.340 -0.004 0.000 0.222 41 Q C 1.595 177.602 176.000 0.012 0.000 0.904 41 Q CA 0.421 56.236 55.803 0.020 0.000 0.923 41 Q CB -0.006 28.744 28.738 0.021 0.000 1.117 41 Q HN 0.688 nan 8.270 nan 0.000 0.618 42 G N 0.617 109.426 108.800 0.015 0.000 2.846 42 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.317 42 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.317 42 G C 0.979 175.889 174.900 0.016 0.000 1.210 42 G CA 1.244 46.351 45.100 0.013 0.000 0.972 42 G HN 1.109 nan 8.290 nan 0.000 0.567 43 G N -1.800 107.007 108.800 0.011 0.000 3.329 43 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.220 43 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.220 43 G C 1.246 176.157 174.900 0.017 0.000 1.358 43 G CA 1.269 46.376 45.100 0.013 0.000 0.856 43 G HN 2.078 nan 8.290 nan 0.000 0.551 44 S N 2.728 118.444 115.700 0.027 0.000 3.033 44 S HA 0.461 4.929 4.470 -0.004 0.000 0.258 44 S C 1.455 176.072 174.600 0.028 0.000 1.207 44 S CA 1.198 59.419 58.200 0.035 0.000 1.248 44 S CB -0.755 62.480 63.200 0.058 0.000 0.932 44 S HN 2.146 nan 8.310 nan 0.000 0.472 45 G N 1.370 110.180 108.800 0.018 0.000 2.578 45 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.275 45 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.275 45 G C 0.223 175.131 174.900 0.013 0.000 1.271 45 G CA -0.595 44.514 45.100 0.014 0.000 0.941 45 G HN 0.870 nan 8.290 nan 0.000 0.564 46 G N -0.954 107.855 108.800 0.016 0.000 2.406 46 G HA2 0.590 4.548 3.960 -0.004 0.000 0.251 46 G HA3 0.590 4.548 3.960 -0.004 0.000 0.251 46 G C -0.038 174.868 174.900 0.010 0.000 1.271 46 G CA 0.358 45.469 45.100 0.018 0.000 0.859 46 G HN 1.331 nan 8.290 nan 0.000 0.540 47 L N 2.826 124.045 121.223 -0.006 0.000 2.349 47 L HA 0.641 4.979 4.340 -0.004 0.000 0.275 47 L C 0.925 177.793 176.870 -0.003 0.000 1.115 47 L CA -0.030 54.782 54.840 -0.046 0.000 0.820 47 L CB 1.127 43.100 42.059 -0.143 0.000 1.135 47 L HN 0.737 nan 8.230 nan 0.000 0.445 48 T N 0.616 115.173 114.554 0.005 0.000 2.773 48 T HA 0.369 4.717 4.350 -0.004 0.000 0.278 48 T C 0.763 175.496 174.700 0.054 0.000 1.011 48 T CA -0.496 61.622 62.100 0.031 0.000 1.014 48 T CB 1.026 69.915 68.868 0.034 0.000 1.293 48 T HN 0.584 nan 8.240 nan 0.000 0.554 49 K N -0.185 120.256 120.400 0.068 0.000 2.103 49 K HA 0.147 4.465 4.320 -0.004 0.000 0.204 49 K C 2.275 178.939 176.600 0.107 0.000 1.052 49 K CA 1.088 57.443 56.287 0.114 0.000 0.945 49 K CB -0.698 31.865 32.500 0.105 0.000 0.722 49 K HN 0.655 nan 8.250 nan 0.000 0.443 50 A N 0.902 123.768 122.820 0.078 0.000 2.119 50 A HA -0.079 4.239 4.320 -0.004 0.000 0.217 50 A C 1.571 179.210 177.584 0.092 0.000 1.153 50 A CA 0.997 53.076 52.037 0.070 0.000 0.692 50 A CB -0.170 18.857 19.000 0.045 0.000 0.799 50 A HN 0.305 nan 8.150 nan 0.000 0.458 51 E N -0.360 119.904 120.200 0.107 0.000 2.122 51 E HA -0.032 4.316 4.350 -0.004 0.000 0.190 51 E C 1.876 178.639 176.600 0.272 0.000 0.977 51 E CA 0.876 57.372 56.400 0.161 0.000 0.820 51 E CB -0.296 29.471 29.700 0.112 0.000 0.770 51 E HN 0.694 nan 8.360 nan 0.000 0.462 52 M N 0.672 120.398 119.600 0.210 0.000 2.319 52 M HA -0.068 4.410 4.480 -0.004 0.000 0.265 52 M C 2.264 178.709 176.300 0.242 0.000 1.068 52 M CA 0.899 56.367 55.300 0.279 0.000 1.118 52 M CB 0.016 32.717 32.600 0.168 0.000 1.395 52 M HN -0.065 nan 8.290 nan 0.000 0.435 53 S N 0.154 115.957 115.700 0.171 0.000 2.348 53 S HA -0.123 4.345 4.470 -0.004 0.000 0.219 53 S C 1.750 176.438 174.600 0.147 0.000 1.033 53 S CA 1.238 59.513 58.200 0.126 0.000 0.974 53 S CB -0.217 63.034 63.200 0.085 0.000 0.868 53 S HN 0.397 nan 8.310 nan 0.000 0.459 54 E N 0.946 121.233 120.200 0.145 0.000 2.070 54 E HA -0.219 4.129 4.350 -0.004 0.000 0.197 54 E C 1.800 178.535 176.600 0.225 0.000 1.004 54 E CA 1.413 57.903 56.400 0.151 0.000 0.805 54 E CB -0.491 29.282 29.700 0.122 0.000 0.744 54 E HN 0.569 nan 8.360 nan 0.000 0.451 55 Y N 0.691 121.045 120.300 0.089 0.000 2.128 55 Y HA -0.173 4.375 4.550 -0.003 0.000 0.284 55 Y C 1.903 177.809 175.900 0.011 0.000 1.154 55 Y CA 1.902 60.002 58.100 -0.001 0.000 1.149 55 Y CB -0.446 37.935 38.460 -0.132 0.000 0.976 55 Y HN 0.078 nan 8.280 nan 0.000 0.505 56 L N -1.290 119.900 121.223 -0.054 0.000 2.042 56 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 56 L C 2.388 179.188 176.870 -0.117 0.000 1.076 56 L CA 1.765 56.509 54.840 -0.160 0.000 0.749 56 L CB -0.907 41.135 42.059 -0.029 0.000 0.893 56 L HN 0.279 nan 8.230 nan 0.000 0.432 57 F N 1.444 121.319 119.950 -0.124 0.000 2.046 57 F HA -0.266 4.259 4.527 -0.004 0.000 0.297 57 F C 2.080 177.804 175.800 -0.128 0.000 1.123 57 F CA 2.109 60.052 58.000 -0.095 0.000 1.199 57 F CB -0.280 38.694 39.000 -0.044 0.000 0.972 57 F HN 0.093 nan 8.300 nan 0.000 0.474 58 D N 0.097 120.491 120.400 -0.010 0.000 2.087 58 D HA -0.191 4.447 4.640 -0.004 0.000 0.192 58 D C 2.142 178.279 176.300 -0.272 0.000 0.993 58 D CA 1.657 55.585 54.000 -0.121 0.000 0.828 58 D CB -0.311 40.492 40.800 0.005 0.000 0.968 58 D HN 0.088 nan 8.370 nan 0.000 0.448 59 K N -0.090 120.052 120.400 -0.430 0.000 2.062 59 K HA 0.115 4.433 4.320 -0.004 0.000 0.205 59 K C 1.367 177.764 176.600 -0.339 0.000 1.051 59 K CA 0.787 56.795 56.287 -0.465 0.000 0.941 59 K CB 0.055 32.024 32.500 -0.885 0.000 0.719 59 K HN 0.132 nan 8.250 nan 0.000 0.440 60 L N -1.017 120.008 121.223 -0.330 0.000 2.857 60 L HA 0.302 4.640 4.340 -0.004 0.000 0.249 60 L C 0.909 177.627 176.870 -0.252 0.000 1.172 60 L CA 0.165 54.856 54.840 -0.247 0.000 0.980 60 L CB 0.268 42.202 42.059 -0.209 0.000 1.299 60 L HN 0.402 nan 8.230 nan 0.000 0.535 61 G N 1.282 109.873 108.800 -0.349 0.000 2.243 61 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.276 61 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.276 61 G C 0.497 175.168 174.900 -0.381 0.000 0.997 61 G CA 0.556 45.379 45.100 -0.461 0.000 0.693 61 G HN 0.379 nan 8.290 nan 0.000 0.529 62 L N 1.844 122.929 121.223 -0.230 0.000 2.490 62 L HA 0.348 4.686 4.340 -0.004 0.000 0.274 62 L C 1.444 178.363 176.870 0.081 0.000 1.201 62 L CA 0.186 54.977 54.840 -0.082 0.000 0.869 62 L CB 0.428 42.453 42.059 -0.057 0.000 1.123 62 L HN 0.493 nan 8.230 nan 0.000 0.484 63 S N 3.658 119.428 115.700 0.116 0.000 2.563 63 S HA -0.012 4.456 4.470 -0.004 0.000 0.294 63 S C 0.895 175.648 174.600 0.256 0.000 1.279 63 S CA -0.322 58.022 58.200 0.240 0.000 1.069 63 S CB 0.829 64.108 63.200 0.132 0.000 0.828 63 S HN 0.738 nan 8.310 nan 0.000 0.497 64 K N 2.164 122.713 120.400 0.249 0.000 2.074 64 K HA -0.194 4.124 4.320 -0.004 0.000 0.209 64 K C 2.389 179.014 176.600 0.042 0.000 1.048 64 K CA 1.558 57.870 56.287 0.042 0.000 0.926 64 K CB -0.221 32.139 32.500 -0.232 0.000 0.713 64 K HN 0.641 nan 8.250 nan 0.000 0.444 65 R N 1.208 121.735 120.500 0.046 0.000 2.083 65 R HA -0.184 4.154 4.340 -0.004 0.000 0.237 65 R C 1.314 177.657 176.300 0.071 0.000 1.137 65 R CA 2.148 58.276 56.100 0.047 0.000 0.951 65 R CB -0.122 30.207 30.300 0.048 0.000 0.851 65 R HN 0.172 nan 8.270 nan 0.000 0.434 66 D N -0.179 120.276 120.400 0.093 0.000 2.183 66 D HA -0.036 4.602 4.640 -0.004 0.000 0.203 66 D C 1.629 177.968 176.300 0.065 0.000 0.969 66 D CA 1.159 55.222 54.000 0.104 0.000 0.842 66 D CB -0.139 40.712 40.800 0.085 0.000 0.957 66 D HN 0.339 nan 8.370 nan 0.000 0.484 67 A N 1.105 123.963 122.820 0.063 0.000 1.933 67 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 67 A C 2.053 179.666 177.584 0.049 0.000 1.175 67 A CA 2.082 54.148 52.037 0.048 0.000 0.628 67 A CB -0.371 18.679 19.000 0.082 0.000 0.814 67 A HN 0.210 nan 8.150 nan 0.000 0.444 68 K N 0.599 121.034 120.400 0.058 0.000 2.062 68 K HA -0.094 4.224 4.320 -0.004 0.000 0.205 68 K C 1.775 178.415 176.600 0.067 0.000 1.051 68 K CA 1.979 58.302 56.287 0.061 0.000 0.941 68 K CB -0.470 32.059 32.500 0.048 0.000 0.719 68 K HN 0.493 nan 8.250 nan 0.000 0.440 69 E N 0.041 120.281 120.200 0.067 0.000 2.204 69 E HA -0.135 4.213 4.350 -0.004 0.000 0.195 69 E C 1.812 178.453 176.600 0.068 0.000 0.990 69 E CA 0.810 57.253 56.400 0.071 0.000 0.821 69 E CB 0.002 29.756 29.700 0.090 0.000 0.750 69 E HN 0.423 nan 8.360 nan 0.000 0.477 70 L N -0.303 120.951 121.223 0.052 0.000 2.034 70 L HA -0.131 4.207 4.340 -0.004 0.000 0.203 70 L C 2.455 179.341 176.870 0.027 0.000 1.074 70 L CA 0.558 55.413 54.840 0.024 0.000 0.748 70 L CB -0.278 41.767 42.059 -0.023 0.000 0.905 70 L HN 0.063 nan 8.230 nan 0.000 0.439 71 V N -0.058 119.869 119.914 0.022 0.000 2.277 71 V HA -0.368 3.750 4.120 -0.004 0.000 0.253 71 V C 2.578 178.769 176.094 0.163 0.000 1.067 71 V CA 2.082 64.414 62.300 0.054 0.000 1.047 71 V CB -0.636 31.266 31.823 0.132 0.000 0.649 71 V HN 0.497 nan 8.190 nan 0.000 0.447 72 E N -0.192 120.106 120.200 0.163 0.000 2.038 72 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 72 E C 2.265 178.929 176.600 0.107 0.000 1.000 72 E CA 1.613 58.115 56.400 0.170 0.000 0.803 72 E CB -0.334 29.433 29.700 0.112 0.000 0.750 72 E HN 0.560 nan 8.360 nan 0.000 0.448 73 L N 0.344 121.608 121.223 0.068 0.000 2.012 73 L HA -0.220 4.118 4.340 -0.004 0.000 0.210 73 L C 2.586 179.450 176.870 -0.011 0.000 1.073 73 L CA 1.556 56.417 54.840 0.035 0.000 0.748 73 L CB -0.464 41.620 42.059 0.042 0.000 0.891 73 L HN 0.154 nan 8.230 nan 0.000 0.431 74 F N 0.787 120.606 119.950 -0.218 0.000 2.045 74 F HA -0.352 4.173 4.527 -0.003 0.000 0.297 74 F C 1.953 177.469 175.800 -0.474 0.000 1.114 74 F CA 2.036 59.797 58.000 -0.398 0.000 1.207 74 F CB -0.828 37.796 39.000 -0.627 0.000 0.964 74 F HN 0.012 nan 8.300 nan 0.000 0.486 75 F N 0.410 120.010 119.950 -0.584 0.000 2.407 75 F HA -0.003 4.522 4.527 -0.004 0.000 0.299 75 F C 2.369 177.893 175.800 -0.460 0.000 1.097 75 F CA 1.183 58.597 58.000 -0.977 0.000 1.422 75 F CB -0.952 37.424 39.000 -1.041 0.000 1.067 75 F HN 0.089 nan 8.300 nan 0.000 0.539 76 E N 0.583 120.738 120.200 -0.075 0.000 2.112 76 E HA -0.138 4.210 4.350 -0.004 0.000 0.190 76 E C 1.973 178.562 176.600 -0.019 0.000 0.979 76 E CA 1.132 57.536 56.400 0.007 0.000 0.814 76 E CB -0.167 29.549 29.700 0.026 0.000 0.762 76 E HN 0.106 nan 8.360 nan 0.000 0.460 77 E N 0.322 120.475 120.200 -0.078 0.000 2.072 77 E HA -0.100 4.248 4.350 -0.004 0.000 0.191 77 E C 2.243 178.803 176.600 -0.066 0.000 0.985 77 E CA 0.896 57.259 56.400 -0.062 0.000 0.801 77 E CB -0.265 29.395 29.700 -0.067 0.000 0.750 77 E HN 0.416 nan 8.360 nan 0.000 0.452 78 I N 0.510 120.997 120.570 -0.137 0.000 2.179 78 I HA -0.283 3.885 4.170 -0.004 0.000 0.242 78 I C 2.638 178.765 176.117 0.016 0.000 1.088 78 I CA 1.085 62.328 61.300 -0.097 0.000 1.357 78 I CB -0.275 37.621 38.000 -0.173 0.000 1.051 78 I HN 0.008 nan 8.210 nan 0.000 0.409 79 R N 0.583 121.148 120.500 0.108 0.000 2.091 79 R HA -0.154 4.184 4.340 -0.004 0.000 0.238 79 R C 2.506 178.837 176.300 0.051 0.000 1.136 79 R CA 1.441 57.607 56.100 0.109 0.000 0.959 79 R CB -0.270 30.126 30.300 0.161 0.000 0.856 79 R HN 0.386 nan 8.270 nan 0.000 0.437 80 R N -0.000 120.521 120.500 0.035 0.000 2.081 80 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 80 R C 2.353 178.664 176.300 0.020 0.000 1.131 80 R CA 1.404 57.518 56.100 0.023 0.000 0.960 80 R CB -0.401 29.908 30.300 0.014 0.000 0.856 80 R HN 0.201 nan 8.270 nan 0.000 0.436 81 A N 1.536 124.365 122.820 0.015 0.000 1.851 81 A HA -0.170 4.148 4.320 -0.004 0.000 0.216 81 A C 2.232 179.833 177.584 0.030 0.000 1.195 81 A CA 1.312 53.361 52.037 0.020 0.000 0.622 81 A CB -0.771 18.239 19.000 0.016 0.000 0.831 81 A HN 0.175 nan 8.150 nan 0.000 0.444 82 L N 0.066 121.307 121.223 0.031 0.000 2.013 82 L HA -0.288 4.050 4.340 -0.004 0.000 0.212 82 L C 2.779 179.675 176.870 0.043 0.000 1.073 82 L CA 2.105 56.971 54.840 0.043 0.000 0.753 82 L CB -0.885 41.194 42.059 0.035 0.000 0.890 82 L HN 0.750 nan 8.230 nan 0.000 0.432 83 E N -0.365 119.856 120.200 0.036 0.000 2.209 83 E HA -0.232 4.116 4.350 -0.004 0.000 0.196 83 E C 1.366 177.981 176.600 0.026 0.000 0.993 83 E CA 1.288 57.708 56.400 0.033 0.000 0.819 83 E CB -0.383 29.334 29.700 0.028 0.000 0.745 83 E HN 0.512 nan 8.360 nan 0.000 0.477 84 N N 0.551 119.266 118.700 0.025 0.000 2.521 84 N HA 0.000 4.738 4.740 -0.004 0.000 0.188 84 N C 0.999 176.522 175.510 0.023 0.000 1.146 84 N CA 1.072 54.134 53.050 0.019 0.000 0.893 84 N CB 0.917 39.415 38.487 0.018 0.000 0.975 84 N HN 0.512 nan 8.380 nan 0.000 0.451 85 G N 0.633 109.453 108.800 0.033 0.000 2.157 85 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.239 85 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.239 85 G C -0.122 174.804 174.900 0.044 0.000 0.982 85 G CA -0.269 44.854 45.100 0.039 0.000 0.650 85 G HN 0.356 nan 8.290 nan 0.000 0.527 86 E N 0.278 120.505 120.200 0.044 0.000 2.266 86 E HA 0.441 4.789 4.350 -0.004 0.000 0.277 86 E C 0.122 176.762 176.600 0.067 0.000 1.018 86 E CA -0.389 56.041 56.400 0.049 0.000 0.840 86 E CB 0.828 30.553 29.700 0.042 0.000 1.082 86 E HN 0.440 nan 8.360 nan 0.000 0.395 87 Q N 1.325 121.171 119.800 0.076 0.000 2.257 87 Q HA 0.325 4.663 4.340 -0.004 0.000 0.255 87 Q C -0.930 175.145 176.000 0.125 0.000 0.920 87 Q CA -0.596 55.271 55.803 0.107 0.000 0.927 87 Q CB 1.983 30.777 28.738 0.094 0.000 1.229 87 Q HN 0.251 nan 8.270 nan 0.000 0.433 88 V N 3.330 123.354 119.914 0.183 0.000 2.383 88 V HA 0.179 4.297 4.120 -0.004 0.000 0.275 88 V C -0.330 175.934 176.094 0.283 0.000 1.036 88 V CA -0.390 62.031 62.300 0.203 0.000 0.889 88 V CB 1.076 32.999 31.823 0.168 0.000 0.985 88 V HN 0.737 nan 8.190 nan 0.000 0.459 89 E N 5.902 126.226 120.200 0.207 0.000 2.145 89 E HA 0.529 4.877 4.350 -0.004 0.000 0.262 89 E C -1.230 175.497 176.600 0.213 0.000 0.883 89 E CA -0.480 56.037 56.400 0.195 0.000 0.748 89 E CB 1.904 31.675 29.700 0.118 0.000 1.140 89 E HN 0.546 nan 8.360 nan 0.000 0.417 90 L N 2.365 123.762 121.223 0.289 0.000 2.294 90 L HA 0.322 4.660 4.340 -0.004 0.000 0.283 90 L C 0.355 177.376 176.870 0.253 0.000 1.015 90 L CA -0.765 54.252 54.840 0.296 0.000 0.831 90 L CB 1.555 43.880 42.059 0.443 0.000 1.217 90 L HN 0.415 nan 8.230 nan 0.000 0.420 91 S N 2.082 117.885 115.700 0.172 0.000 2.549 91 S HA 0.343 4.811 4.470 -0.004 0.000 0.286 91 S C 1.235 175.931 174.600 0.160 0.000 1.314 91 S CA 0.863 59.143 58.200 0.134 0.000 1.062 91 S CB 0.509 63.764 63.200 0.091 0.000 0.865 91 S HN 1.022 nan 8.310 nan 0.000 0.498 92 G N 3.326 112.212 108.800 0.144 0.000 2.179 92 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.260 92 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.260 92 G C 0.202 175.263 174.900 0.268 0.000 0.977 92 G CA 0.635 45.829 45.100 0.158 0.000 0.641 92 G HN 0.764 nan 8.290 nan 0.000 0.533 93 F N 0.304 120.318 119.950 0.106 0.000 1.941 93 F HA 0.571 5.097 4.527 -0.002 0.000 0.230 93 F C 1.143 177.070 175.800 0.211 0.000 1.181 93 F CA 1.838 59.937 58.000 0.165 0.000 1.294 93 F CB 0.604 39.723 39.000 0.199 0.000 1.748 93 F HN 0.792 nan 8.300 nan 0.000 0.419 94 G N 0.613 109.525 108.800 0.187 0.000 2.368 94 G HA2 0.296 4.254 3.960 -0.004 0.000 0.293 94 G HA3 0.296 4.254 3.960 -0.004 0.000 0.293 94 G C -2.277 172.669 174.900 0.076 0.000 1.467 94 G CA -0.950 44.074 45.100 -0.127 0.000 0.804 94 G HN 0.197 nan 8.290 nan 0.000 0.535 95 N N -0.567 118.007 118.700 -0.210 0.000 2.417 95 N HA 0.605 5.343 4.740 -0.004 0.000 0.300 95 N C -1.464 173.983 175.510 -0.106 0.000 1.102 95 N CA -0.348 52.694 53.050 -0.013 0.000 0.886 95 N CB 1.778 40.245 38.487 -0.033 0.000 1.203 95 N HN 0.263 nan 8.380 nan 0.000 0.496 96 F N 0.981 121.017 119.950 0.143 0.000 2.293 96 F HA 0.265 4.790 4.527 -0.003 0.000 0.370 96 F C 0.626 176.462 175.800 0.061 0.000 1.090 96 F CA -0.666 57.403 58.000 0.116 0.000 1.133 96 F CB 0.682 39.734 39.000 0.088 0.000 1.360 96 F HN 0.138 nan 8.300 nan 0.000 0.489 97 D N 3.156 123.638 120.400 0.137 0.000 2.387 97 D HA 0.490 5.128 4.640 -0.004 0.000 0.251 97 D C -0.274 176.092 176.300 0.109 0.000 1.141 97 D CA -0.188 53.870 54.000 0.097 0.000 0.987 97 D CB 1.973 42.793 40.800 0.034 0.000 1.116 97 D HN 0.309 nan 8.370 nan 0.000 0.491 98 L N 0.954 122.228 121.223 0.086 0.000 2.362 98 L HA 0.495 4.833 4.340 -0.004 0.000 0.275 98 L C -0.078 176.830 176.870 0.065 0.000 0.998 98 L CA -0.619 54.271 54.840 0.083 0.000 0.820 98 L CB 1.642 43.751 42.059 0.084 0.000 1.270 98 L HN 0.099 nan 8.230 nan 0.000 0.415 99 R N 1.736 122.273 120.500 0.060 0.000 2.628 99 R HA 0.432 4.769 4.340 -0.004 0.000 0.288 99 R C -1.669 174.656 176.300 0.043 0.000 0.980 99 R CA -1.027 55.100 56.100 0.044 0.000 0.891 99 R CB 2.384 32.700 30.300 0.027 0.000 1.188 99 R HN 0.421 nan 8.270 nan 0.000 0.450 100 D N 3.144 123.572 120.400 0.045 0.000 2.317 100 D HA 0.167 4.804 4.640 -0.004 0.000 0.234 100 D C -0.388 175.900 176.300 -0.021 0.000 1.112 100 D CA -0.235 53.787 54.000 0.037 0.000 0.840 100 D CB 1.331 42.195 40.800 0.105 0.000 1.078 100 D HN 0.013 nan 8.370 nan 0.000 0.486 101 K N 2.240 122.586 120.400 -0.090 0.000 2.185 101 K HA 0.326 4.644 4.320 -0.004 0.000 0.269 101 K C 0.258 176.790 176.600 -0.114 0.000 0.987 101 K CA -0.757 55.478 56.287 -0.086 0.000 0.865 101 K CB 1.475 33.925 32.500 -0.083 0.000 1.090 101 K HN 0.240 nan 8.250 nan 0.000 0.450 102 N N 1.946 120.607 118.700 -0.065 0.000 2.513 102 N HA 0.001 4.739 4.740 -0.004 0.000 0.274 102 N C 0.218 175.693 175.510 -0.058 0.000 1.189 102 N CA -0.230 52.787 53.050 -0.055 0.000 0.975 102 N CB 0.895 39.368 38.487 -0.024 0.000 1.157 102 N HN 0.448 nan 8.380 nan 0.000 0.465 103 Q N 1.391 121.160 119.800 -0.052 0.000 2.386 103 Q HA 0.012 4.350 4.340 -0.004 0.000 0.282 103 Q C -0.452 175.530 176.000 -0.030 0.000 1.050 103 Q CA 0.308 56.085 55.803 -0.043 0.000 0.918 103 Q CB 0.579 29.299 28.738 -0.029 0.000 1.266 103 Q HN 0.601 nan 8.270 nan 0.000 0.423 104 R N 2.335 122.817 120.500 -0.029 0.000 2.764 104 R HA 0.591 4.929 4.340 -0.004 0.000 0.270 104 R C -2.911 173.377 176.300 -0.020 0.000 1.014 104 R CA -2.155 53.932 56.100 -0.022 0.000 0.904 104 R CB 1.022 31.309 30.300 -0.022 0.000 1.236 104 R HN 0.427 nan 8.270 nan 0.000 0.466 105 P HA 0.074 nan 4.420 nan 0.000 0.264 105 P C -0.558 176.732 177.300 -0.017 0.000 1.193 105 P CA 0.341 63.432 63.100 -0.015 0.000 0.763 105 P CB 1.258 32.950 31.700 -0.013 0.000 0.810 106 G N 2.620 111.410 108.800 -0.018 0.000 3.247 106 G HA2 0.863 4.821 3.960 -0.004 0.000 0.226 106 G HA3 0.863 4.821 3.960 -0.004 0.000 0.226 106 G C -0.656 174.234 174.900 -0.018 0.000 1.220 106 G CA -0.887 44.202 45.100 -0.019 0.000 0.875 106 G HN 0.813 nan 8.290 nan 0.000 0.606 107 R N -1.921 118.567 120.500 -0.020 0.000 3.214 107 R HA 0.156 4.494 4.340 -0.004 0.000 0.283 107 R C -2.141 174.146 176.300 -0.021 0.000 0.945 107 R CA -0.874 55.214 56.100 -0.019 0.000 0.817 107 R CB 0.239 30.529 30.300 -0.017 0.000 1.393 107 R HN 0.484 nan 8.270 nan 0.000 0.523 108 N N 0.980 119.668 118.700 -0.021 0.000 2.462 108 N HA 0.278 5.016 4.740 -0.004 0.000 0.242 108 N C -1.983 173.514 175.510 -0.021 0.000 1.010 108 N CA -2.137 50.899 53.050 -0.023 0.000 0.939 108 N CB 1.379 39.851 38.487 -0.025 0.000 1.127 108 N HN 0.345 nan 8.380 nan 0.000 0.509 109 P HA -0.174 nan 4.420 nan 0.000 0.219 109 P C 0.851 178.140 177.300 -0.018 0.000 1.144 109 P CA 1.305 64.394 63.100 -0.019 0.000 0.806 109 P CB 0.502 32.190 31.700 -0.019 0.000 0.771 110 K N -1.316 119.072 120.400 -0.020 0.000 2.078 110 K HA 0.030 4.348 4.320 -0.004 0.000 0.203 110 K C 2.136 178.725 176.600 -0.019 0.000 1.043 110 K CA 2.016 58.292 56.287 -0.019 0.000 0.960 110 K CB -1.457 31.031 32.500 -0.021 0.000 0.761 110 K HN 0.279 nan 8.250 nan 0.000 0.448 111 T N -2.644 111.897 114.554 -0.020 0.000 2.939 111 T HA 0.126 4.474 4.350 -0.004 0.000 0.254 111 T C 1.527 176.216 174.700 -0.017 0.000 1.041 111 T CA 1.324 63.412 62.100 -0.020 0.000 1.142 111 T CB -0.003 68.852 68.868 -0.022 0.000 0.874 111 T HN 0.344 nan 8.240 nan 0.000 0.452 112 G N 2.047 110.837 108.800 -0.018 0.000 2.163 112 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.213 112 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.213 112 G C -0.179 174.712 174.900 -0.015 0.000 0.991 112 G CA 0.034 45.124 45.100 -0.016 0.000 0.653 112 G HN 1.037 nan 8.290 nan 0.000 0.518 113 E N 1.358 121.548 120.200 -0.017 0.000 2.257 113 E HA 0.401 4.749 4.350 -0.004 0.000 0.278 113 E C -0.788 175.803 176.600 -0.016 0.000 1.049 113 E CA -0.679 55.711 56.400 -0.016 0.000 0.876 113 E CB 0.815 30.504 29.700 -0.018 0.000 1.035 113 E HN 0.198 nan 8.360 nan 0.000 0.419 114 D N 4.448 124.840 120.400 -0.014 0.000 2.426 114 D HA 0.044 4.682 4.640 -0.004 0.000 0.261 114 D C -0.161 176.130 176.300 -0.014 0.000 1.245 114 D CA 0.708 54.700 54.000 -0.013 0.000 0.917 114 D CB 0.348 41.142 40.800 -0.011 0.000 1.123 114 D HN 0.455 nan 8.370 nan 0.000 0.508 115 I N 5.103 125.663 120.570 -0.016 0.000 2.493 115 I HA 0.150 4.318 4.170 -0.004 0.000 0.279 115 I C -2.178 173.927 176.117 -0.019 0.000 1.045 115 I CA -1.985 59.304 61.300 -0.018 0.000 1.106 115 I CB 2.383 40.370 38.000 -0.021 0.000 1.216 115 I HN -0.004 nan 8.210 nan 0.000 0.459 116 P HA 0.084 nan 4.420 nan 0.000 0.266 116 P C -0.403 176.882 177.300 -0.025 0.000 1.195 116 P CA 0.224 63.313 63.100 -0.019 0.000 0.768 116 P CB 1.032 32.723 31.700 -0.015 0.000 0.838 117 I N 2.812 123.365 120.570 -0.029 0.000 2.281 117 I HA 0.063 4.231 4.170 -0.004 0.000 0.293 117 I C 1.604 177.694 176.117 -0.045 0.000 1.085 117 I CA -0.446 60.833 61.300 -0.036 0.000 1.257 117 I CB 0.118 38.096 38.000 -0.035 0.000 1.430 117 I HN 0.384 nan 8.210 nan 0.000 0.489 118 T N 3.305 117.832 114.554 -0.046 0.000 2.906 118 T HA 0.189 4.537 4.350 -0.004 0.000 0.329 118 T C 0.531 175.167 174.700 -0.105 0.000 1.091 118 T CA -0.787 61.280 62.100 -0.055 0.000 1.127 118 T CB 0.758 69.604 68.868 -0.036 0.000 1.035 118 T HN 0.614 nan 8.240 nan 0.000 0.547 119 A N 3.435 126.174 122.820 -0.136 0.000 2.425 119 A HA 0.611 4.929 4.320 -0.004 0.000 0.249 119 A C 0.757 178.018 177.584 -0.540 0.000 1.084 119 A CA -0.659 51.221 52.037 -0.262 0.000 0.781 119 A CB 0.023 18.904 19.000 -0.198 0.000 1.019 119 A HN 1.175 nan 8.150 nan 0.000 0.490 120 R N 0.922 121.021 120.500 -0.668 0.000 2.756 120 R HA 0.627 4.965 4.340 -0.004 0.000 0.273 120 R C -1.048 174.959 176.300 -0.489 0.000 1.030 120 R CA -1.014 54.618 56.100 -0.781 0.000 0.887 120 R CB 1.121 31.259 30.300 -0.271 0.000 1.274 120 R HN 0.676 nan 8.270 nan 0.000 0.461 121 R N 1.414 121.835 120.500 -0.133 0.000 2.393 121 R HA 0.491 4.829 4.340 -0.004 0.000 0.315 121 R C -0.824 175.509 176.300 0.055 0.000 0.952 121 R CA -0.636 55.504 56.100 0.066 0.000 0.842 121 R CB 1.814 32.270 30.300 0.260 0.000 1.163 121 R HN 0.563 nan 8.270 nan 0.000 0.450 122 V N 1.510 121.446 119.914 0.037 0.000 2.815 122 V HA 0.626 4.744 4.120 -0.004 0.000 0.314 122 V C -0.355 175.782 176.094 0.072 0.000 1.064 122 V CA -0.908 61.418 62.300 0.043 0.000 0.952 122 V CB 1.885 33.720 31.823 0.020 0.000 1.020 122 V HN 0.426 nan 8.190 nan 0.000 0.439 123 V N 3.418 123.388 119.914 0.094 0.000 2.509 123 V HA 0.681 4.799 4.120 -0.004 0.000 0.284 123 V C 0.632 176.835 176.094 0.181 0.000 1.047 123 V CA 0.452 62.843 62.300 0.152 0.000 0.952 123 V CB 1.458 33.395 31.823 0.191 0.000 0.988 123 V HN 1.258 nan 8.190 nan 0.000 0.469 124 T N 1.602 116.259 114.554 0.173 0.000 2.906 124 T HA 0.701 5.049 4.350 -0.004 0.000 0.295 124 T C -1.088 173.660 174.700 0.080 0.000 1.061 124 T CA -0.566 61.612 62.100 0.130 0.000 1.000 124 T CB 1.860 70.753 68.868 0.042 0.000 1.103 124 T HN 0.355 nan 8.240 nan 0.000 0.486 125 F N 2.292 122.135 119.950 -0.178 0.000 2.467 125 F HA 0.663 5.189 4.527 -0.002 0.000 0.336 125 F C -0.394 175.207 175.800 -0.332 0.000 1.123 125 F CA -1.356 56.346 58.000 -0.497 0.000 0.964 125 F CB 1.375 39.953 39.000 -0.704 0.000 1.136 125 F HN 0.456 nan 8.300 nan 0.000 0.447 126 R N 6.752 126.588 120.500 -1.108 0.000 2.272 126 R HA 0.341 4.679 4.340 -0.004 0.000 0.323 126 R C -2.832 172.747 176.300 -1.201 0.000 1.002 126 R CA -2.301 53.285 56.100 -0.858 0.000 0.900 126 R CB 0.841 30.873 30.300 -0.446 0.000 1.151 126 R HN 0.405 nan 8.270 nan 0.000 0.507 127 P HA 0.013 nan 4.420 nan 0.000 0.267 127 P C 0.530 177.596 177.300 -0.391 0.000 1.205 127 P CA 0.217 62.880 63.100 -0.728 0.000 0.765 127 P CB 0.753 32.266 31.700 -0.313 0.000 0.828 128 G N 2.456 111.087 108.800 -0.282 0.000 2.651 128 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.260 128 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.260 128 G C 0.707 175.556 174.900 -0.085 0.000 1.216 128 G CA -0.240 44.775 45.100 -0.141 0.000 0.913 128 G HN 0.363 nan 8.290 nan 0.000 0.535 129 Q N -0.352 119.419 119.800 -0.049 0.000 2.079 129 Q HA -0.089 4.248 4.340 -0.004 0.000 0.200 129 Q C 2.478 178.477 176.000 -0.001 0.000 0.974 129 Q CA 1.288 57.076 55.803 -0.025 0.000 0.840 129 Q CB -0.336 28.392 28.738 -0.017 0.000 0.898 129 Q HN 0.688 nan 8.270 nan 0.000 0.430 130 K N 0.883 121.291 120.400 0.013 0.000 2.015 130 K HA -0.208 4.110 4.320 -0.004 0.000 0.216 130 K C 1.976 178.605 176.600 0.048 0.000 1.052 130 K CA 1.474 57.783 56.287 0.036 0.000 0.937 130 K CB -0.690 31.843 32.500 0.054 0.000 0.719 130 K HN 0.150 nan 8.250 nan 0.000 0.446 131 L N 1.105 122.359 121.223 0.051 0.000 2.027 131 L HA -0.097 4.241 4.340 -0.004 0.000 0.206 131 L C 1.861 178.759 176.870 0.047 0.000 1.074 131 L CA 1.859 56.739 54.840 0.067 0.000 0.745 131 L CB -0.571 41.515 42.059 0.046 0.000 0.898 131 L HN 0.201 nan 8.230 nan 0.000 0.433 132 K N -0.709 119.700 120.400 0.015 0.000 2.044 132 K HA -0.171 4.147 4.320 -0.004 0.000 0.210 132 K C 2.128 178.752 176.600 0.041 0.000 1.049 132 K CA 1.770 58.070 56.287 0.022 0.000 0.927 132 K CB -0.354 32.142 32.500 -0.006 0.000 0.713 132 K HN 0.347 nan 8.250 nan 0.000 0.443 133 S N 0.707 116.427 115.700 0.033 0.000 2.359 133 S HA -0.148 4.320 4.470 -0.004 0.000 0.224 133 S C 1.837 176.468 174.600 0.052 0.000 1.035 133 S CA 1.259 59.482 58.200 0.038 0.000 1.018 133 S CB -0.177 63.041 63.200 0.031 0.000 0.876 133 S HN 0.293 nan 8.310 nan 0.000 0.448 134 R N 0.424 120.959 120.500 0.058 0.000 2.083 134 R HA -0.079 4.259 4.340 -0.004 0.000 0.237 134 R C 2.223 178.568 176.300 0.075 0.000 1.137 134 R CA 1.466 57.604 56.100 0.065 0.000 0.951 134 R CB -0.813 29.530 30.300 0.072 0.000 0.851 134 R HN 0.265 nan 8.270 nan 0.000 0.434 135 V N 1.978 121.944 119.914 0.087 0.000 2.407 135 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 135 V C 2.390 178.566 176.094 0.135 0.000 1.055 135 V CA 2.275 64.642 62.300 0.112 0.000 1.049 135 V CB -0.593 31.307 31.823 0.129 0.000 0.662 135 V HN 0.533 nan 8.190 nan 0.000 0.455 136 E N -0.039 120.228 120.200 0.112 0.000 2.122 136 E HA -0.149 4.199 4.350 -0.004 0.000 0.190 136 E C 1.837 178.493 176.600 0.094 0.000 0.977 136 E CA 1.318 57.785 56.400 0.112 0.000 0.820 136 E CB -0.514 29.229 29.700 0.071 0.000 0.770 136 E HN 0.684 nan 8.360 nan 0.000 0.462 137 N N 1.073 119.816 118.700 0.073 0.000 2.120 137 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 137 N C 1.964 177.514 175.510 0.065 0.000 1.024 137 N CA 1.087 54.173 53.050 0.061 0.000 0.852 137 N CB -0.157 38.359 38.487 0.049 0.000 1.003 137 N HN 0.283 nan 8.380 nan 0.000 0.424 138 A N 0.270 123.132 122.820 0.070 0.000 1.968 138 A HA 0.202 4.520 4.320 -0.004 0.000 0.217 138 A C 1.725 179.356 177.584 0.077 0.000 1.169 138 A CA 1.428 53.504 52.037 0.064 0.000 0.638 138 A CB -0.351 18.684 19.000 0.058 0.000 0.812 138 A HN 0.412 nan 8.150 nan 0.000 0.446 139 G N -2.921 105.946 108.800 0.112 0.000 2.163 139 G HA2 0.351 4.309 3.960 -0.004 0.000 0.213 139 G HA3 0.351 4.309 3.960 -0.004 0.000 0.213 139 G C 1.206 176.203 174.900 0.161 0.000 0.991 139 G CA 0.304 45.499 45.100 0.157 0.000 0.653 139 G HN 2.366 nan 8.290 nan 0.000 0.518 140 G N -1.524 107.338 108.800 0.103 0.000 2.862 140 G HA2 0.487 4.445 3.960 -0.004 0.000 0.686 140 G HA3 0.487 4.445 3.960 -0.004 0.000 0.686 140 G C 0.787 175.647 174.900 -0.067 0.000 1.134 140 G CA 0.629 45.722 45.100 -0.012 0.000 0.791 140 G HN 1.919 nan 8.290 nan 0.000 0.592 141 G N 0.552 109.318 108.800 -0.056 0.000 3.341 141 G HA2 0.740 4.698 3.960 -0.004 0.000 0.177 141 G HA3 0.740 4.698 3.960 -0.004 0.000 0.177 141 G C 0.112 174.979 174.900 -0.055 0.000 1.236 141 G CA 0.349 45.424 45.100 -0.041 0.000 0.888 141 G HN 0.739 nan 8.290 nan 0.000 0.644 142 E N 0.063 120.251 120.200 -0.019 0.000 3.837 142 E HA 0.441 4.789 4.350 -0.004 0.000 0.280 142 E C 0.161 176.771 176.600 0.017 0.000 1.282 142 E CA -0.322 56.073 56.400 -0.009 0.000 1.431 142 E CB 0.576 30.276 29.700 0.001 0.000 1.509 142 E HN 0.593 nan 8.360 nan 0.000 0.728 143 R N -0.645 119.876 120.500 0.036 0.000 2.960 143 R HA 0.759 5.097 4.340 -0.004 0.000 0.249 143 R C -0.412 175.942 176.300 0.090 0.000 1.192 143 R CA -0.711 55.437 56.100 0.080 0.000 1.035 143 R CB 0.744 31.093 30.300 0.082 0.000 1.234 143 R HN 0.311 nan 8.270 nan 0.000 0.493 144 I N -0.349 120.321 120.570 0.167 0.000 2.582 144 I HA 0.382 4.550 4.170 -0.004 0.000 0.292 144 I C -0.961 175.285 176.117 0.215 0.000 1.066 144 I CA -0.665 60.748 61.300 0.187 0.000 1.053 144 I CB 2.400 40.561 38.000 0.269 0.000 1.241 144 I HN 0.686 nan 8.210 nan 0.000 0.421 145 E N 6.120 126.401 120.200 0.135 0.000 2.343 145 E HA 0.406 4.754 4.350 -0.004 0.000 0.260 145 E C -1.484 175.145 176.600 0.049 0.000 0.908 145 E CA -0.505 55.949 56.400 0.091 0.000 0.814 145 E CB 1.648 31.378 29.700 0.050 0.000 1.302 145 E HN 0.348 nan 8.360 nan 0.000 0.408 146 I N 4.592 125.184 120.570 0.037 0.000 2.428 146 I HA 0.300 4.468 4.170 -0.004 0.000 0.279 146 I C 0.180 176.294 176.117 -0.004 0.000 1.040 146 I CA -0.792 60.472 61.300 -0.060 0.000 1.171 146 I CB 0.502 38.297 38.000 -0.341 0.000 1.312 146 I HN 0.353 nan 8.210 nan 0.000 0.470 147 R N 3.520 124.021 120.500 0.001 0.000 2.537 147 R HA 0.156 4.494 4.340 -0.004 0.000 0.281 147 R C 1.351 177.674 176.300 0.039 0.000 0.988 147 R CA 0.991 57.100 56.100 0.015 0.000 1.077 147 R CB -0.119 30.191 30.300 0.016 0.000 0.932 147 R HN 0.961 nan 8.270 nan 0.000 0.409 148 G N 2.001 110.824 108.800 0.038 0.000 2.284 148 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.247 148 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.247 148 G C 0.577 175.540 174.900 0.105 0.000 1.012 148 G CA 0.419 45.556 45.100 0.061 0.000 0.618 148 G HN 0.571 nan 8.290 nan 0.000 0.521 149 F N 1.568 121.482 119.950 -0.061 0.000 2.399 149 F HA 0.514 5.040 4.527 -0.002 0.000 0.282 149 F C 1.431 177.255 175.800 0.040 0.000 1.027 149 F CA 2.382 60.357 58.000 -0.041 0.000 1.333 149 F CB 0.777 39.669 39.000 -0.179 0.000 1.132 149 F HN 0.985 nan 8.300 nan 0.000 0.590 150 G N -0.440 108.358 108.800 -0.003 0.000 2.352 150 G HA2 0.384 4.342 3.960 -0.004 0.000 0.302 150 G HA3 0.384 4.342 3.960 -0.004 0.000 0.302 150 G C -1.755 173.068 174.900 -0.128 0.000 1.370 150 G CA -0.369 44.580 45.100 -0.252 0.000 0.918 150 G HN 0.598 nan 8.290 nan 0.000 0.610 151 S N -1.001 114.445 115.700 -0.424 0.000 2.542 151 S HA 0.862 5.330 4.470 -0.004 0.000 0.293 151 S C -1.252 173.237 174.600 -0.185 0.000 1.089 151 S CA -0.823 57.288 58.200 -0.148 0.000 0.961 151 S CB 1.870 65.009 63.200 -0.101 0.000 1.062 151 S HN 0.797 nan 8.310 nan 0.000 0.483 152 F N 1.880 121.927 119.950 0.162 0.000 2.467 152 F HA 0.718 5.243 4.527 -0.003 0.000 0.336 152 F C 0.787 176.647 175.800 0.101 0.000 1.123 152 F CA -0.236 57.864 58.000 0.167 0.000 0.964 152 F CB 2.242 41.352 39.000 0.183 0.000 1.136 152 F HN 0.917 nan 8.300 nan 0.000 0.447 153 S N 3.017 118.861 115.700 0.241 0.000 2.697 153 S HA 0.826 5.293 4.470 -0.004 0.000 0.289 153 S C -1.403 173.273 174.600 0.128 0.000 1.149 153 S CA -1.010 57.280 58.200 0.151 0.000 0.850 153 S CB 1.622 64.883 63.200 0.102 0.000 1.151 153 S HN 0.511 nan 8.310 nan 0.000 0.491 154 L N 1.495 122.795 121.223 0.128 0.000 2.307 154 L HA 0.530 4.868 4.340 -0.004 0.000 0.284 154 L C -0.303 176.803 176.870 0.394 0.000 1.023 154 L CA -0.592 54.368 54.840 0.201 0.000 0.810 154 L CB 1.288 43.404 42.059 0.096 0.000 1.231 154 L HN 0.769 nan 8.230 nan 0.000 0.423 155 H N 1.514 120.789 119.070 0.342 0.000 2.457 155 H HA 0.235 4.788 4.556 -0.005 0.000 0.335 155 H C -1.196 174.328 175.328 0.326 0.000 1.115 155 H CA -0.748 55.474 56.048 0.290 0.000 1.219 155 H CB 2.356 32.199 29.762 0.135 0.000 1.471 155 H HN 0.432 nan 8.280 nan 0.000 0.491 156 Y N 3.311 123.716 120.300 0.176 0.000 2.319 156 Y HA 0.174 4.723 4.550 -0.002 0.000 0.328 156 Y C -0.437 175.367 175.900 -0.159 0.000 1.133 156 Y CA -0.633 57.319 58.100 -0.248 0.000 1.265 156 Y CB 0.474 38.766 38.460 -0.280 0.000 1.218 156 Y HN 0.468 nan 8.280 nan 0.000 0.508 157 R N 5.153 125.072 120.500 -0.970 0.000 2.320 157 R HA 0.497 4.835 4.340 -0.004 0.000 0.319 157 R C -0.479 175.190 176.300 -1.052 0.000 0.969 157 R CA -0.727 54.948 56.100 -0.709 0.000 0.857 157 R CB 0.991 31.069 30.300 -0.370 0.000 1.160 157 R HN 0.839 nan 8.270 nan 0.000 0.491 158 A N 5.596 127.961 122.820 -0.759 0.000 2.466 158 A HA 0.317 4.635 4.320 -0.004 0.000 0.238 158 A C -1.690 175.740 177.584 -0.256 0.000 1.074 158 A CA -0.730 51.051 52.037 -0.427 0.000 0.774 158 A CB -0.375 18.571 19.000 -0.091 0.000 1.015 158 A HN 0.432 nan 8.150 nan 0.000 0.498 159 P HA 0.382 nan 4.420 nan 0.000 0.272 159 P C -0.787 176.475 177.300 -0.064 0.000 1.223 159 P CA 0.017 63.068 63.100 -0.082 0.000 0.784 159 P CB 0.637 32.320 31.700 -0.028 0.000 0.923 160 R N -1.178 119.289 120.500 -0.056 0.000 2.690 160 R HA 0.472 4.810 4.340 -0.004 0.000 0.269 160 R C -1.347 174.933 176.300 -0.034 0.000 1.037 160 R CA -0.866 55.208 56.100 -0.043 0.000 0.877 160 R CB -0.058 30.211 30.300 -0.051 0.000 1.255 160 R HN 0.174 nan 8.270 nan 0.000 0.467 161 T N 1.637 116.176 114.554 -0.026 0.000 2.723 161 T HA 0.411 4.759 4.350 -0.004 0.000 0.297 161 T C 0.244 174.931 174.700 -0.022 0.000 0.925 161 T CA 0.103 62.190 62.100 -0.021 0.000 1.030 161 T CB 1.044 69.903 68.868 -0.015 0.000 0.905 161 T HN 0.633 nan 8.240 nan 0.000 0.502 162 G N 2.821 111.608 108.800 -0.023 0.000 2.521 162 G HA2 0.672 4.630 3.960 -0.004 0.000 0.323 162 G HA3 0.672 4.630 3.960 -0.004 0.000 0.323 162 G C -0.587 174.302 174.900 -0.018 0.000 1.211 162 G CA -0.835 44.251 45.100 -0.022 0.000 0.979 162 G HN 0.419 nan 8.290 nan 0.000 0.490 163 R N 0.392 120.882 120.500 -0.017 0.000 2.711 163 R HA 0.310 4.648 4.340 -0.004 0.000 0.284 163 R C -0.581 175.712 176.300 -0.013 0.000 0.968 163 R CA -1.106 54.986 56.100 -0.014 0.000 0.924 163 R CB 1.458 31.750 30.300 -0.013 0.000 1.162 163 R HN 0.595 nan 8.270 nan 0.000 0.465 164 N N 4.544 123.238 118.700 -0.011 0.000 2.399 164 N HA 0.044 4.782 4.740 -0.004 0.000 0.259 164 N C -1.537 173.967 175.510 -0.010 0.000 1.160 164 N CA -1.365 51.679 53.050 -0.010 0.000 0.946 164 N CB 0.997 39.479 38.487 -0.008 0.000 1.156 164 N HN 0.247 nan 8.380 nan 0.000 0.489 165 P HA -0.152 nan 4.420 nan 0.000 0.223 165 P C 0.809 178.103 177.300 -0.009 0.000 1.144 165 P CA 1.180 64.274 63.100 -0.010 0.000 0.783 165 P CB 0.621 32.314 31.700 -0.012 0.000 0.771 166 K N 0.062 120.457 120.400 -0.008 0.000 2.108 166 K HA -0.021 4.297 4.320 -0.004 0.000 0.204 166 K C 2.189 178.786 176.600 -0.006 0.000 1.036 166 K CA 1.669 57.952 56.287 -0.007 0.000 0.965 166 K CB -0.195 32.301 32.500 -0.006 0.000 0.804 166 K HN 0.094 nan 8.250 nan 0.000 0.454 167 T N -3.171 111.379 114.554 -0.006 0.000 3.014 167 T HA 0.149 4.497 4.350 -0.004 0.000 0.263 167 T C 1.437 176.134 174.700 -0.006 0.000 1.078 167 T CA 0.884 62.981 62.100 -0.005 0.000 1.135 167 T CB 0.234 69.099 68.868 -0.005 0.000 0.895 167 T HN 0.439 nan 8.240 nan 0.000 0.480 168 G N 1.413 110.209 108.800 -0.007 0.000 2.175 168 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.244 168 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.244 168 G C -0.270 174.626 174.900 -0.007 0.000 0.982 168 G CA 0.024 45.120 45.100 -0.007 0.000 0.641 168 G HN 0.597 nan 8.290 nan 0.000 0.527 169 D N 1.145 121.541 120.400 -0.007 0.000 2.423 169 D HA 0.302 4.940 4.640 -0.004 0.000 0.238 169 D C 0.856 177.152 176.300 -0.008 0.000 1.142 169 D CA 0.408 54.404 54.000 -0.006 0.000 0.884 169 D CB 0.702 41.498 40.800 -0.006 0.000 1.199 169 D HN 0.344 nan 8.370 nan 0.000 0.438 170 K N 0.284 120.679 120.400 -0.008 0.000 2.154 170 K HA 0.464 4.782 4.320 -0.004 0.000 0.264 170 K C -0.501 176.094 176.600 -0.009 0.000 1.008 170 K CA -0.629 55.653 56.287 -0.009 0.000 0.937 170 K CB 1.766 34.261 32.500 -0.008 0.000 1.002 170 K HN 0.112 nan 8.250 nan 0.000 0.469 171 V N 1.740 121.647 119.914 -0.011 0.000 2.808 171 V HA 0.171 4.288 4.120 -0.004 0.000 0.308 171 V C -1.601 174.486 176.094 -0.013 0.000 1.099 171 V CA -0.730 61.564 62.300 -0.011 0.000 0.920 171 V CB 2.104 33.920 31.823 -0.011 0.000 1.014 171 V HN 0.714 nan 8.190 nan 0.000 0.425 172 E N 4.830 125.023 120.200 -0.011 0.000 2.105 172 E HA 0.482 4.830 4.350 -0.004 0.000 0.285 172 E C -0.970 175.621 176.600 -0.016 0.000 1.055 172 E CA 0.033 56.425 56.400 -0.012 0.000 0.843 172 E CB 0.750 30.445 29.700 -0.008 0.000 1.067 172 E HN 0.624 nan 8.360 nan 0.000 0.398 173 L N 4.052 125.261 121.223 -0.023 0.000 2.282 173 L HA 0.386 4.724 4.340 -0.004 0.000 0.288 173 L C 0.564 177.412 176.870 -0.037 0.000 1.033 173 L CA -0.613 54.208 54.840 -0.032 0.000 0.807 173 L CB 1.204 43.237 42.059 -0.044 0.000 1.209 173 L HN 0.413 nan 8.230 nan 0.000 0.423 174 E N 1.585 121.766 120.200 -0.031 0.000 2.319 174 E HA 0.295 4.642 4.350 -0.004 0.000 0.268 174 E C 0.272 176.834 176.600 -0.063 0.000 1.050 174 E CA -0.592 55.792 56.400 -0.027 0.000 0.878 174 E CB 1.226 30.924 29.700 -0.003 0.000 1.066 174 E HN 0.741 nan 8.360 nan 0.000 0.406 175 G N 1.769 110.531 108.800 -0.063 0.000 2.559 175 G HA2 0.154 4.112 3.960 -0.004 0.000 0.235 175 G HA3 0.154 4.112 3.960 -0.004 0.000 0.235 175 G C -0.313 174.503 174.900 -0.140 0.000 1.266 175 G CA 0.086 45.083 45.100 -0.172 0.000 0.847 175 G HN 0.538 nan 8.290 nan 0.000 0.583 176 K N -0.405 119.809 120.400 -0.311 0.000 2.615 176 K HA 0.444 4.762 4.320 -0.004 0.000 0.291 176 K C -1.950 174.495 176.600 -0.258 0.000 1.017 176 K CA -1.118 55.081 56.287 -0.146 0.000 0.882 176 K CB 0.987 33.453 32.500 -0.058 0.000 1.522 176 K HN 0.363 nan 8.250 nan 0.000 0.412 177 Y N 0.083 120.441 120.300 0.097 0.000 2.457 177 Y HA 0.572 5.120 4.550 -0.003 0.000 0.333 177 Y C -0.219 175.737 175.900 0.094 0.000 1.119 177 Y CA -0.456 57.724 58.100 0.133 0.000 1.143 177 Y CB 2.417 40.977 38.460 0.166 0.000 1.230 177 Y HN 0.521 nan 8.280 nan 0.000 0.469 178 V N 0.003 120.094 119.914 0.296 0.000 2.925 178 V HA 0.722 4.840 4.120 -0.004 0.000 0.311 178 V C -3.143 173.079 176.094 0.213 0.000 1.104 178 V CA -3.226 59.191 62.300 0.195 0.000 0.954 178 V CB 2.065 33.965 31.823 0.127 0.000 1.022 178 V HN 0.471 nan 8.190 nan 0.000 0.427 179 P HA 0.316 nan 4.420 nan 0.000 0.271 179 P C -1.022 176.412 177.300 0.224 0.000 1.218 179 P CA 0.356 63.586 63.100 0.216 0.000 0.780 179 P CB 0.152 31.997 31.700 0.242 0.000 0.901 180 H N 2.395 121.523 119.070 0.097 0.000 2.947 180 H HA 0.380 4.933 4.556 -0.005 0.000 0.354 180 H C -1.904 173.466 175.328 0.070 0.000 1.085 180 H CA -0.620 55.422 56.048 -0.010 0.000 1.253 180 H CB 0.833 30.294 29.762 -0.502 0.000 1.757 180 H HN 0.248 nan 8.280 nan 0.000 0.523 181 F N 4.452 124.046 119.950 -0.593 0.000 2.469 181 F HA 0.474 4.998 4.527 -0.005 0.000 0.332 181 F C -0.980 174.543 175.800 -0.462 0.000 1.103 181 F CA -0.555 57.113 58.000 -0.552 0.000 0.979 181 F CB 1.039 39.676 39.000 -0.606 0.000 1.137 181 F HN 0.371 nan 8.300 nan 0.000 0.463 182 K N 7.715 127.367 120.400 -1.246 0.000 2.559 182 K HA 0.328 4.646 4.320 -0.004 0.000 0.249 182 K C -2.706 173.115 176.600 -1.298 0.000 0.958 182 K CA -1.976 53.784 56.287 -0.877 0.000 0.901 182 K CB 1.604 33.894 32.500 -0.350 0.000 1.124 182 K HN 0.358 nan 8.250 nan 0.000 0.437 183 P HA -0.082 nan 4.420 nan 0.000 0.264 183 P C 0.102 177.176 177.300 -0.377 0.000 1.183 183 P CA 0.091 62.825 63.100 -0.611 0.000 0.763 183 P CB 0.730 32.327 31.700 -0.171 0.000 0.807 184 G N 2.220 110.855 108.800 -0.276 0.000 2.507 184 G HA2 0.120 4.078 3.960 -0.004 0.000 0.271 184 G HA3 0.120 4.078 3.960 -0.004 0.000 0.271 184 G C 0.979 175.832 174.900 -0.078 0.000 1.189 184 G CA -0.528 44.483 45.100 -0.150 0.000 0.859 184 G HN 0.596 nan 8.290 nan 0.000 0.542 185 K N 0.053 120.429 120.400 -0.039 0.000 2.034 185 K HA -0.243 4.075 4.320 -0.004 0.000 0.214 185 K C 2.016 178.626 176.600 0.016 0.000 1.051 185 K CA 2.282 58.568 56.287 -0.001 0.000 0.931 185 K CB -0.245 32.267 32.500 0.021 0.000 0.715 185 K HN 0.647 nan 8.250 nan 0.000 0.446 186 E N 0.003 120.217 120.200 0.023 0.000 2.118 186 E HA -0.217 4.131 4.350 -0.004 0.000 0.195 186 E C 2.008 178.627 176.600 0.031 0.000 0.992 186 E CA 1.218 57.639 56.400 0.036 0.000 0.804 186 E CB -0.052 29.678 29.700 0.050 0.000 0.741 186 E HN 0.365 nan 8.360 nan 0.000 0.458 187 L N 0.928 122.156 121.223 0.009 0.000 2.179 187 L HA -0.024 4.314 4.340 -0.004 0.000 0.208 187 L C 2.088 178.961 176.870 0.006 0.000 1.096 187 L CA 1.398 56.235 54.840 -0.006 0.000 0.779 187 L CB -0.156 41.853 42.059 -0.084 0.000 0.922 187 L HN -0.020 nan 8.230 nan 0.000 0.443 188 R N -0.437 120.064 120.500 0.002 0.000 2.148 188 R HA -0.071 4.267 4.340 -0.004 0.000 0.223 188 R C 1.474 177.803 176.300 0.048 0.000 1.088 188 R CA 1.251 57.363 56.100 0.020 0.000 0.985 188 R CB -0.272 30.031 30.300 0.006 0.000 0.880 188 R HN 0.454 nan 8.270 nan 0.000 0.451 189 D N 0.217 120.647 120.400 0.049 0.000 2.183 189 D HA -0.039 4.599 4.640 -0.004 0.000 0.205 189 D C 1.880 178.211 176.300 0.051 0.000 0.962 189 D CA 0.863 54.898 54.000 0.060 0.000 0.849 189 D CB 0.019 40.852 40.800 0.054 0.000 0.978 189 D HN 0.156 nan 8.370 nan 0.000 0.488 190 R N 0.763 121.288 120.500 0.042 0.000 2.093 190 R HA 0.124 4.462 4.340 -0.004 0.000 0.224 190 R C 2.241 178.567 176.300 0.044 0.000 1.101 190 R CA 0.992 57.114 56.100 0.035 0.000 0.979 190 R CB -0.074 30.246 30.300 0.033 0.000 0.877 190 R HN 0.053 nan 8.270 nan 0.000 0.441 191 A N 1.444 124.295 122.820 0.052 0.000 1.897 191 A HA -0.113 4.205 4.320 -0.004 0.000 0.215 191 A C 1.053 178.694 177.584 0.096 0.000 1.181 191 A CA 0.667 52.743 52.037 0.065 0.000 0.620 191 A CB -0.460 18.577 19.000 0.062 0.000 0.821 191 A HN 0.239 nan 8.150 nan 0.000 0.443 192 N N 1.208 119.977 118.700 0.115 0.000 2.400 192 N HA 0.150 4.888 4.740 -0.004 0.000 0.267 192 N C 0.412 176.050 175.510 0.213 0.000 1.208 192 N CA -0.106 53.063 53.050 0.199 0.000 0.951 192 N CB -0.189 38.399 38.487 0.169 0.000 1.227 192 N HN 0.475 nan 8.380 nan 0.000 0.488 193 I N 0.434 121.119 120.570 0.191 0.000 3.539 193 I HA 0.110 4.278 4.170 -0.004 0.000 0.297 193 I C -0.770 175.182 176.117 -0.275 0.000 1.284 193 I CA 0.126 61.391 61.300 -0.057 0.000 1.355 193 I CB -0.737 37.159 38.000 -0.172 0.000 1.144 193 I HN 0.406 nan 8.210 nan 0.000 0.495 194 Y N 0.839 121.153 120.300 0.024 0.000 2.809 194 Y HA 0.455 5.003 4.550 -0.002 0.000 0.251 194 Y C 1.420 177.345 175.900 0.042 0.000 1.136 194 Y CA -0.482 57.636 58.100 0.030 0.000 1.185 194 Y CB 1.088 39.568 38.460 0.034 0.000 1.260 194 Y HN 0.299 nan 8.280 nan 0.000 0.576 195 G N -0.902 107.984 108.800 0.144 0.000 4.517 195 G HA2 0.161 4.119 3.960 -0.004 0.000 0.258 195 G HA3 0.161 4.119 3.960 -0.004 0.000 0.258 195 G C 1.101 176.012 174.900 0.018 0.000 1.038 195 G CA 0.135 45.293 45.100 0.097 0.000 0.810 195 G HN 0.318 nan 8.290 nan 0.000 0.383 196 G N 1.274 110.076 108.800 0.004 0.000 3.262 196 G HA2 0.363 4.321 3.960 -0.004 0.000 0.222 196 G HA3 0.363 4.321 3.960 -0.004 0.000 0.222 196 G C 0.823 175.691 174.900 -0.052 0.000 1.269 196 G CA 0.923 46.007 45.100 -0.027 0.000 1.032 196 G HN 0.720 nan 8.290 nan 0.000 0.502 197 S N -1.228 114.437 115.700 -0.058 0.000 2.841 197 S HA 0.670 5.138 4.470 -0.004 0.000 0.274 197 S C 0.824 175.353 174.600 -0.119 0.000 1.044 197 S CA -0.183 57.972 58.200 -0.074 0.000 0.952 197 S CB 0.489 63.664 63.200 -0.041 0.000 1.331 197 S HN 0.437 nan 8.310 nan 0.000 0.610 198 G N 2.303 111.042 108.800 -0.102 0.000 2.209 198 G HA2 0.242 4.200 3.960 -0.004 0.000 0.271 198 G HA3 0.242 4.200 3.960 -0.004 0.000 0.271 198 G C 0.401 175.239 174.900 -0.102 0.000 1.111 198 G CA 0.026 45.060 45.100 -0.110 0.000 1.092 198 G HN 0.821 nan 8.290 nan 0.000 0.416 199 H N 1.127 120.050 119.070 -0.245 0.000 2.871 199 H HA 0.107 4.660 4.556 -0.004 0.000 0.377 199 H C -0.529 174.599 175.328 -0.333 0.000 1.307 199 H CA -0.741 55.081 56.048 -0.377 0.000 1.449 199 H CB 0.677 30.280 29.762 -0.265 0.000 1.452 199 H HN 0.506 nan 8.280 nan 0.000 0.619 200 H N 1.123 120.254 119.070 0.101 0.000 2.690 200 H HA 0.208 4.762 4.556 -0.004 0.000 0.289 200 H C -0.650 174.690 175.328 0.019 0.000 1.089 200 H CA -0.421 55.613 56.048 -0.024 0.000 1.299 200 H CB -0.008 29.747 29.762 -0.011 0.000 1.405 200 H HN 0.639 nan 8.280 nan 0.000 0.463 201 H N 2.541 121.460 119.070 -0.253 0.000 2.661 201 H HA 0.148 4.702 4.556 -0.004 0.000 0.243 201 H C -0.534 174.773 175.328 -0.036 0.000 1.410 201 H CA -0.435 55.495 56.048 -0.198 0.000 1.509 201 H CB 0.224 29.721 29.762 -0.442 0.000 1.761 201 H HN 0.811 nan 8.280 nan 0.000 0.576 202 H N -1.375 117.688 119.070 -0.011 0.000 2.747 202 H HA 0.338 4.891 4.556 -0.004 0.000 0.371 202 H C 0.232 175.606 175.328 0.076 0.000 1.161 202 H CA -0.957 55.100 56.048 0.016 0.000 1.167 202 H CB 1.730 31.525 29.762 0.056 0.000 1.732 202 H HN 0.635 nan 8.280 nan 0.000 0.544 203 H N -0.271 118.859 119.070 0.101 0.000 2.529 203 H HA 0.281 4.835 4.556 -0.004 0.000 0.277 203 H C -0.488 174.889 175.328 0.081 0.000 1.004 203 H CA -0.254 55.818 56.048 0.041 0.000 1.167 203 H CB 0.405 30.187 29.762 0.032 0.000 1.445 203 H HN 0.680 nan 8.280 nan 0.000 0.554 204 H N 0.000 119.077 119.070 0.011 0.000 2.539 204 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 204 H CA 0.000 55.974 56.048 -0.124 0.000 1.023 204 H CB 0.000 29.655 29.762 -0.177 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496