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 3mk7_1_H DATA FIRST_RESID 6 DATA SEQUENCE KLEKNVGLLT LFMILAVSIG GLTQIVPLFF QDSVNEPVEG MKPYTALQLE DATA SEQUENCE GRDLYIREGC VGCHSQMIRP FRAETERYGH YSVAGESVYD HPFLWGSKRT DATA SEQUENCE GPDLARVGGR YSDDWHRAHL YNPRNVVPES KMPSYPWLVE NTLDGKDTAK DATA SEQUENCE KMSALRMLGV PYTEEDIAGA RDSVNGKTEM DAMVAYLQVL GTALTNK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.588 176.600 -0.020 0.000 0.988 6 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 6 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 7 L N 0.632 121.852 121.223 -0.005 0.000 4.436 7 L HA -0.298 4.042 4.340 -0.000 0.000 0.436 7 L C 0.326 177.205 176.870 0.015 0.000 1.128 7 L CA 2.461 57.309 54.840 0.013 0.000 0.973 7 L CB -2.778 39.285 42.059 0.007 0.000 1.899 7 L HN 0.510 nan 8.230 nan 0.000 1.002 8 E N 0.643 120.847 120.200 0.007 0.000 2.498 8 E HA 0.120 4.470 4.350 -0.000 0.000 0.203 8 E C 1.412 178.019 176.600 0.011 0.000 1.013 8 E CA 0.247 56.651 56.400 0.008 0.000 0.927 8 E CB 0.021 29.721 29.700 0.000 0.000 1.012 8 E HN 0.827 nan 8.360 nan 0.000 0.482 9 K N 0.059 120.467 120.400 0.013 0.000 2.373 9 K HA 0.223 4.543 4.320 -0.000 0.000 0.200 9 K C 0.051 176.662 176.600 0.018 0.000 1.054 9 K CA -0.412 55.883 56.287 0.013 0.000 1.065 9 K CB 0.239 32.745 32.500 0.010 0.000 0.886 9 K HN -0.123 nan 8.250 nan 0.000 0.546 10 N N 2.000 120.715 118.700 0.025 0.000 2.485 10 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 10 N C 0.767 176.299 175.510 0.036 0.000 0.987 10 N CA -0.178 52.891 53.050 0.032 0.000 0.940 10 N CB 2.131 40.645 38.487 0.044 0.000 1.122 10 N HN -0.109 nan 8.380 nan 0.000 0.509 11 V N 1.511 121.443 119.914 0.029 0.000 2.379 11 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 11 V C 2.248 178.361 176.094 0.032 0.000 1.044 11 V CA 1.967 64.283 62.300 0.027 0.000 1.036 11 V CB -0.617 31.218 31.823 0.020 0.000 0.664 11 V HN 0.698 nan 8.190 nan 0.000 0.453 12 G N -0.664 108.155 108.800 0.031 0.000 2.426 12 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 12 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 12 G C 1.614 176.539 174.900 0.041 0.000 1.156 12 G CA 0.476 45.592 45.100 0.028 0.000 0.802 12 G HN 0.399 nan 8.290 nan 0.000 0.534 13 L N -0.214 121.045 121.223 0.060 0.000 2.017 13 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 13 L C 2.714 179.685 176.870 0.168 0.000 1.073 13 L CA 0.963 55.869 54.840 0.110 0.000 0.745 13 L CB -0.160 41.973 42.059 0.122 0.000 0.894 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 L N -0.667 120.628 121.223 0.120 0.000 2.012 14 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 14 L C 2.415 179.351 176.870 0.109 0.000 1.073 14 L CA 2.381 57.289 54.840 0.115 0.000 0.748 14 L CB -0.739 41.358 42.059 0.065 0.000 0.891 14 L HN 0.210 nan 8.230 nan 0.000 0.431 15 T N 0.111 114.707 114.554 0.071 0.000 2.684 15 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 15 T C 1.922 176.649 174.700 0.045 0.000 1.036 15 T CA 1.804 63.934 62.100 0.049 0.000 1.148 15 T CB -0.452 68.433 68.868 0.030 0.000 0.863 15 T HN 0.320 nan 8.240 nan 0.000 0.436 16 L N -0.391 120.849 121.223 0.029 0.000 1.994 16 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 16 L C 2.287 179.131 176.870 -0.044 0.000 1.071 16 L CA 1.846 56.664 54.840 -0.037 0.000 0.745 16 L CB -0.438 41.561 42.059 -0.101 0.000 0.892 16 L HN 0.217 nan 8.230 nan 0.000 0.431 17 F N -0.198 119.756 119.950 0.007 0.000 2.269 17 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 17 F C 2.498 178.303 175.800 0.008 0.000 1.082 17 F CA 1.193 59.197 58.000 0.007 0.000 1.360 17 F CB -0.262 38.742 39.000 0.006 0.000 1.041 17 F HN 0.088 nan 8.300 nan 0.000 0.512 18 M N -0.639 119.070 119.600 0.182 0.000 2.064 18 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 18 M C 2.211 178.555 176.300 0.074 0.000 1.073 18 M CA 1.786 57.152 55.300 0.109 0.000 1.124 18 M CB -0.615 32.031 32.600 0.075 0.000 1.326 18 M HN 0.035 nan 8.290 nan 0.000 0.410 19 I N 0.008 120.606 120.570 0.047 0.000 2.423 19 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 19 I C 2.281 178.410 176.117 0.019 0.000 1.151 19 I CA 0.617 61.932 61.300 0.025 0.000 1.421 19 I CB -0.443 37.561 38.000 0.007 0.000 1.079 19 I HN 0.258 nan 8.210 nan 0.000 0.431 20 L N 1.183 122.416 121.223 0.016 0.000 2.007 20 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 20 L C 2.665 179.574 176.870 0.064 0.000 1.073 20 L CA 2.150 56.997 54.840 0.011 0.000 0.744 20 L CB -1.145 40.877 42.059 -0.061 0.000 0.898 20 L HN 0.193 nan 8.230 nan 0.000 0.435 21 A N -1.480 121.409 122.820 0.115 0.000 1.940 21 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 21 A C 2.363 179.986 177.584 0.065 0.000 1.176 21 A CA 1.991 54.091 52.037 0.106 0.000 0.631 21 A CB -1.030 18.041 19.000 0.117 0.000 0.814 21 A HN 0.301 nan 8.150 nan 0.000 0.446 22 V N -0.732 119.215 119.914 0.055 0.000 3.129 22 V HA -0.060 4.060 4.120 -0.000 0.000 0.259 22 V C 2.390 178.505 176.094 0.035 0.000 1.116 22 V CA 1.885 64.210 62.300 0.041 0.000 1.127 22 V CB -0.022 31.823 31.823 0.038 0.000 0.742 22 V HN 0.559 nan 8.190 nan 0.000 0.474 23 S N -0.235 115.487 115.700 0.035 0.000 2.421 23 S HA 0.003 4.473 4.470 -0.000 0.000 0.224 23 S C 1.766 176.385 174.600 0.032 0.000 1.035 23 S CA 0.701 58.919 58.200 0.031 0.000 0.953 23 S CB -0.047 63.169 63.200 0.027 0.000 0.810 23 S HN 0.442 nan 8.310 nan 0.000 0.497 24 I N 2.362 122.952 120.570 0.034 0.000 2.113 24 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 24 I C 2.538 178.671 176.117 0.026 0.000 1.064 24 I CA 1.707 63.026 61.300 0.032 0.000 1.320 24 I CB -1.013 37.008 38.000 0.035 0.000 1.028 24 I HN 0.367 nan 8.210 nan 0.000 0.406 25 G N -0.552 108.262 108.800 0.023 0.000 2.442 25 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 25 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 25 G C 1.783 176.690 174.900 0.011 0.000 1.141 25 G CA 0.841 45.951 45.100 0.015 0.000 0.763 25 G HN 0.553 nan 8.290 nan 0.000 0.554 26 G N 0.893 109.703 108.800 0.017 0.000 2.433 26 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 26 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 26 G C 1.634 176.550 174.900 0.027 0.000 1.186 26 G CA 0.762 45.873 45.100 0.017 0.000 0.779 26 G HN 0.278 nan 8.290 nan 0.000 0.543 27 L N 0.794 122.041 121.223 0.040 0.000 2.131 27 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 27 L C 2.857 179.756 176.870 0.048 0.000 1.092 27 L CA 1.899 56.773 54.840 0.057 0.000 0.759 27 L CB -1.352 40.739 42.059 0.053 0.000 0.903 27 L HN 0.288 nan 8.230 nan 0.000 0.435 28 T N -2.263 112.307 114.554 0.027 0.000 3.054 28 T HA -0.048 4.302 4.350 -0.000 0.000 0.259 28 T C 1.788 176.491 174.700 0.004 0.000 1.092 28 T CA 0.833 62.945 62.100 0.020 0.000 1.121 28 T CB 0.443 69.320 68.868 0.016 0.000 0.912 28 T HN 0.348 nan 8.240 nan 0.000 0.489 29 Q N -0.747 119.045 119.800 -0.014 0.000 2.462 29 Q HA 0.359 4.699 4.340 -0.000 0.000 0.224 29 Q C 1.972 177.914 176.000 -0.097 0.000 0.911 29 Q CA 0.299 56.076 55.803 -0.044 0.000 0.925 29 Q CB 0.391 29.104 28.738 -0.043 0.000 1.063 29 Q HN 0.446 nan 8.270 nan 0.000 0.572 30 I N -0.286 120.216 120.570 -0.112 0.000 2.296 30 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 30 I C 2.043 177.950 176.117 -0.350 0.000 1.087 30 I CA 0.550 61.696 61.300 -0.257 0.000 1.393 30 I CB -0.066 37.821 38.000 -0.189 0.000 1.093 30 I HN -0.015 nan 8.210 nan 0.000 0.421 31 V N 1.704 121.593 119.914 -0.042 0.000 2.282 31 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 31 V C -0.484 175.782 176.094 0.286 0.000 1.057 31 V CA 2.206 64.652 62.300 0.243 0.000 1.032 31 V CB -2.068 29.944 31.823 0.315 0.000 0.645 31 V HN 0.334 nan 8.190 nan 0.000 0.447 32 P HA -0.050 nan 4.420 nan 0.000 0.226 32 P C 1.749 179.136 177.300 0.144 0.000 1.153 32 P CA 1.062 64.290 63.100 0.214 0.000 0.777 32 P CB -0.038 31.716 31.700 0.090 0.000 0.794 33 L N -2.675 118.506 121.223 -0.070 0.000 2.240 33 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 33 L C 1.956 178.719 176.870 -0.179 0.000 1.106 33 L CA 0.882 55.626 54.840 -0.160 0.000 0.793 33 L CB -0.744 41.142 42.059 -0.289 0.000 0.927 33 L HN -0.076 nan 8.230 nan 0.000 0.446 34 F N -0.407 119.454 119.950 -0.147 0.000 2.202 34 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 34 F C 1.793 177.286 175.800 -0.511 0.000 1.082 34 F CA 1.481 59.221 58.000 -0.434 0.000 1.313 34 F CB -0.577 37.958 39.000 -0.776 0.000 1.024 34 F HN -0.002 nan 8.300 nan 0.000 0.495 35 F N -1.217 118.831 119.950 0.163 0.000 2.704 35 F HA 0.179 4.706 4.527 -0.000 0.000 0.304 35 F C 1.110 176.942 175.800 0.052 0.000 1.094 35 F CA -0.476 57.584 58.000 0.101 0.000 1.275 35 F CB -0.524 38.530 39.000 0.090 0.000 1.073 35 F HN -0.230 nan 8.300 nan 0.000 0.586 36 Q N 1.441 121.336 119.800 0.159 0.000 2.337 36 Q HA -0.016 4.324 4.340 -0.000 0.000 0.270 36 Q C 0.799 176.836 176.000 0.061 0.000 1.002 36 Q CA 0.044 55.902 55.803 0.091 0.000 0.888 36 Q CB 0.793 29.558 28.738 0.045 0.000 1.222 36 Q HN 0.119 nan 8.270 nan 0.000 0.400 37 D N 1.292 121.724 120.400 0.054 0.000 2.123 37 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 37 D C 1.784 178.093 176.300 0.015 0.000 0.976 37 D CA 1.662 55.684 54.000 0.036 0.000 0.831 37 D CB -0.054 40.767 40.800 0.034 0.000 0.974 37 D HN 0.706 nan 8.370 nan 0.000 0.469 38 S N 0.481 116.190 115.700 0.014 0.000 2.400 38 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 38 S C 1.998 176.597 174.600 -0.001 0.000 1.025 38 S CA 1.496 59.699 58.200 0.006 0.000 0.993 38 S CB -0.616 62.591 63.200 0.012 0.000 0.808 38 S HN 0.186 nan 8.310 nan 0.000 0.478 39 V N -1.466 118.447 119.914 -0.000 0.000 3.596 39 V HA 0.415 4.535 4.120 -0.000 0.000 0.289 39 V C 0.941 177.020 176.094 -0.024 0.000 1.336 39 V CA 0.254 62.551 62.300 -0.005 0.000 1.137 39 V CB -0.855 30.963 31.823 -0.008 0.000 0.966 39 V HN 0.463 nan 8.190 nan 0.000 0.428 40 N N -0.256 118.430 118.700 -0.024 0.000 2.297 40 N HA 0.130 4.870 4.740 -0.000 0.000 0.208 40 N C -0.088 175.390 175.510 -0.053 0.000 1.176 40 N CA -0.150 52.882 53.050 -0.031 0.000 0.882 40 N CB 0.705 39.190 38.487 -0.003 0.000 1.134 40 N HN 0.485 nan 8.380 nan 0.000 0.489 41 E N 3.078 123.249 120.200 -0.048 0.000 2.299 41 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 41 E C -2.255 174.274 176.600 -0.119 0.000 1.043 41 E CA -1.442 54.922 56.400 -0.060 0.000 0.895 41 E CB 0.683 30.361 29.700 -0.037 0.000 1.011 41 E HN 0.152 nan 8.360 nan 0.000 0.432 42 P HA 0.009 nan 4.420 nan 0.000 0.272 42 P C -0.061 177.147 177.300 -0.153 0.000 1.230 42 P CA -0.357 62.587 63.100 -0.260 0.000 0.788 42 P CB 0.612 32.134 31.700 -0.297 0.000 0.949 43 V N 2.036 121.857 119.914 -0.156 0.000 2.686 43 V HA -0.002 4.118 4.120 -0.000 0.000 0.295 43 V C 1.741 177.780 176.094 -0.092 0.000 1.055 43 V CA 0.177 62.406 62.300 -0.118 0.000 1.050 43 V CB 0.433 32.177 31.823 -0.132 0.000 0.984 43 V HN 0.680 nan 8.190 nan 0.000 0.482 44 E N 4.868 125.022 120.200 -0.077 0.000 2.840 44 E HA -0.297 4.053 4.350 -0.000 0.000 0.219 44 E C 1.543 178.118 176.600 -0.043 0.000 0.850 44 E CA 2.767 59.133 56.400 -0.057 0.000 1.211 44 E CB -1.165 28.499 29.700 -0.059 0.000 1.288 44 E HN 0.912 nan 8.360 nan 0.000 0.485 45 G N -0.154 108.620 108.800 -0.043 0.000 2.985 45 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 45 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 45 G C 0.703 175.591 174.900 -0.021 0.000 1.165 45 G CA 0.328 45.411 45.100 -0.029 0.000 0.776 45 G HN 0.460 nan 8.290 nan 0.000 0.541 46 M N 0.914 120.496 119.600 -0.030 0.000 2.290 46 M HA 0.253 4.733 4.480 -0.000 0.000 0.356 46 M C -0.138 176.185 176.300 0.038 0.000 1.448 46 M CA 0.308 55.596 55.300 -0.020 0.000 0.993 46 M CB 0.613 33.176 32.600 -0.061 0.000 1.934 46 M HN -0.164 nan 8.290 nan 0.000 0.461 47 K N 5.372 125.776 120.400 0.008 0.000 2.132 47 K HA 0.652 4.972 4.320 -0.000 0.000 0.241 47 K C -2.490 174.065 176.600 -0.075 0.000 1.000 47 K CA -1.351 54.921 56.287 -0.025 0.000 0.911 47 K CB 0.962 33.437 32.500 -0.042 0.000 1.093 47 K HN 0.421 nan 8.250 nan 0.000 0.460 48 P HA 0.055 nan 4.420 nan 0.000 0.272 48 P C -0.887 176.309 177.300 -0.173 0.000 1.240 48 P CA -0.048 62.770 63.100 -0.471 0.000 0.791 48 P CB 0.230 31.301 31.700 -1.049 0.000 0.978 49 Y N -0.478 119.862 120.300 0.067 0.000 2.497 49 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 49 Y C 1.770 177.805 175.900 0.226 0.000 1.199 49 Y CA -0.019 58.180 58.100 0.165 0.000 1.425 49 Y CB -0.192 38.385 38.460 0.195 0.000 1.291 49 Y HN 0.301 nan 8.280 nan 0.000 0.562 50 T N -0.733 114.019 114.554 0.330 0.000 2.856 50 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 50 T C 1.350 176.165 174.700 0.191 0.000 1.062 50 T CA -0.377 61.865 62.100 0.236 0.000 1.083 50 T CB 1.244 70.206 68.868 0.157 0.000 0.984 50 T HN 0.829 nan 8.240 nan 0.000 0.542 51 A N 1.633 124.521 122.820 0.113 0.000 1.915 51 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 51 A C 2.177 179.784 177.584 0.039 0.000 1.198 51 A CA 2.076 54.134 52.037 0.035 0.000 0.647 51 A CB -1.123 17.878 19.000 0.002 0.000 0.825 51 A HN 0.868 nan 8.150 nan 0.000 0.456 52 L N -0.733 120.525 121.223 0.057 0.000 2.056 52 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 52 L C 2.601 179.507 176.870 0.059 0.000 1.078 52 L CA 2.312 57.182 54.840 0.050 0.000 0.749 52 L CB -0.603 41.489 42.059 0.056 0.000 0.901 52 L HN 0.515 nan 8.230 nan 0.000 0.433 53 Q N -0.939 118.926 119.800 0.108 0.000 2.050 53 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 53 Q C 2.207 178.194 176.000 -0.023 0.000 0.980 53 Q CA 1.716 57.602 55.803 0.140 0.000 0.840 53 Q CB -0.412 28.499 28.738 0.288 0.000 0.898 53 Q HN 0.477 nan 8.270 nan 0.000 0.424 54 L N 0.918 122.145 121.223 0.007 0.000 2.042 54 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 54 L C 1.945 178.732 176.870 -0.139 0.000 1.076 54 L CA 1.855 56.645 54.840 -0.084 0.000 0.749 54 L CB -0.328 41.775 42.059 0.074 0.000 0.893 54 L HN 0.253 nan 8.230 nan 0.000 0.432 55 E N -0.046 120.109 120.200 -0.075 0.000 2.106 55 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 55 E C 2.012 178.557 176.600 -0.093 0.000 0.984 55 E CA 1.319 57.678 56.400 -0.068 0.000 0.806 55 E CB -0.411 29.272 29.700 -0.028 0.000 0.750 55 E HN 0.545 nan 8.360 nan 0.000 0.458 56 G N -0.064 108.676 108.800 -0.100 0.000 2.430 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 56 G C 1.682 176.395 174.900 -0.311 0.000 1.146 56 G CA 0.550 45.596 45.100 -0.089 0.000 0.793 56 G HN 0.199 nan 8.290 nan 0.000 0.537 57 R N 0.390 120.474 120.500 -0.692 0.000 2.096 57 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 57 R C 1.684 177.681 176.300 -0.505 0.000 1.127 57 R CA 1.572 56.931 56.100 -1.234 0.000 0.968 57 R CB -0.150 29.349 30.300 -1.335 0.000 0.861 57 R HN 0.147 nan 8.270 nan 0.000 0.440 58 D N 0.365 120.590 120.400 -0.293 0.000 2.264 58 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 58 D C 1.774 178.033 176.300 -0.068 0.000 0.966 58 D CA 0.762 54.680 54.000 -0.135 0.000 0.864 58 D CB 0.082 40.828 40.800 -0.091 0.000 0.933 58 D HN 0.307 nan 8.370 nan 0.000 0.499 59 L N -0.700 120.484 121.223 -0.064 0.000 2.095 59 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 59 L C 2.282 179.169 176.870 0.028 0.000 1.080 59 L CA 0.577 55.420 54.840 0.004 0.000 0.759 59 L CB -0.376 41.693 42.059 0.017 0.000 0.914 59 L HN 0.001 nan 8.230 nan 0.000 0.439 60 Y N 0.662 120.882 120.300 -0.133 0.000 2.241 60 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 60 Y C 2.339 178.197 175.900 -0.069 0.000 1.166 60 Y CA 1.610 59.655 58.100 -0.091 0.000 1.203 60 Y CB -0.062 38.346 38.460 -0.087 0.000 0.977 60 Y HN 0.063 nan 8.280 nan 0.000 0.529 61 I N 0.065 120.689 120.570 0.089 0.000 2.233 61 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 61 I C 2.539 178.652 176.117 -0.007 0.000 1.093 61 I CA 1.721 63.042 61.300 0.035 0.000 1.380 61 I CB -0.259 37.747 38.000 0.010 0.000 1.067 61 I HN 0.222 nan 8.210 nan 0.000 0.413 62 R N 0.569 121.072 120.500 0.005 0.000 2.115 62 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 62 R C 1.732 178.059 176.300 0.044 0.000 1.100 62 R CA 1.098 57.211 56.100 0.022 0.000 0.980 62 R CB -0.368 29.953 30.300 0.035 0.000 0.875 62 R HN 0.150 nan 8.270 nan 0.000 0.445 63 E N 0.410 120.636 120.200 0.042 0.000 2.358 63 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 63 E C 1.007 177.644 176.600 0.063 0.000 1.010 63 E CA 1.017 57.484 56.400 0.113 0.000 0.856 63 E CB 0.176 29.907 29.700 0.051 0.000 0.795 63 E HN 0.660 nan 8.360 nan 0.000 0.504 64 G N 0.694 109.465 108.800 -0.049 0.000 2.137 64 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 64 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 64 G C 1.216 176.032 174.900 -0.141 0.000 1.002 64 G CA 0.303 45.367 45.100 -0.061 0.000 0.702 64 G HN 0.330 nan 8.290 nan 0.000 0.515 65 C N -0.747 118.338 119.300 -0.359 0.000 2.403 65 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 65 C C 2.909 177.733 174.990 -0.275 0.000 1.248 65 C CA 1.501 60.231 59.018 -0.480 0.000 1.762 65 C CB -1.247 25.726 27.740 -1.278 0.000 2.014 65 C HN 0.944 nan 8.230 nan 0.000 0.486 66 V N 2.146 121.901 119.914 -0.265 0.000 2.380 66 V HA -0.146 3.974 4.120 -0.000 0.000 0.251 66 V C 2.287 178.392 176.094 0.019 0.000 1.063 66 V CA 2.624 64.936 62.300 0.020 0.000 1.055 66 V CB -1.128 30.729 31.823 0.056 0.000 0.657 66 V HN 0.541 nan 8.190 nan 0.000 0.455 67 G N -2.010 106.776 108.800 -0.022 0.000 2.501 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 67 G C 1.361 176.243 174.900 -0.029 0.000 1.114 67 G CA 1.230 46.322 45.100 -0.013 0.000 0.757 67 G HN 0.631 nan 8.290 nan 0.000 0.559 68 C N -1.016 118.241 119.300 -0.072 0.000 3.580 68 C HA 0.380 4.840 4.460 -0.000 0.000 0.337 68 C C 0.070 174.900 174.990 -0.267 0.000 1.412 68 C CA -0.660 58.242 59.018 -0.194 0.000 1.797 68 C CB -0.250 27.308 27.740 -0.303 0.000 2.470 68 C HN 0.362 nan 8.230 nan 0.000 0.691 69 H N 1.092 120.202 119.070 0.068 0.000 2.744 69 H HA 0.331 4.887 4.556 -0.000 0.000 0.339 69 H C -0.238 175.167 175.328 0.128 0.000 1.004 69 H CA 0.106 56.218 56.048 0.108 0.000 1.257 69 H CB 1.858 31.712 29.762 0.154 0.000 1.552 69 H HN 0.295 nan 8.280 nan 0.000 0.522 70 S N 2.740 118.564 115.700 0.207 0.000 2.601 70 S HA 0.247 4.717 4.470 -0.000 0.000 0.271 70 S C 0.290 174.956 174.600 0.111 0.000 1.305 70 S CA -0.737 57.551 58.200 0.148 0.000 1.022 70 S CB 1.674 64.923 63.200 0.082 0.000 0.940 70 S HN 0.673 nan 8.310 nan 0.000 0.525 71 Q N 1.111 120.983 119.800 0.120 0.000 2.943 71 Q HA 0.469 4.809 4.340 -0.000 0.000 0.327 71 Q C -1.279 174.690 176.000 -0.053 0.000 0.937 71 Q CA -0.094 55.733 55.803 0.040 0.000 0.914 71 Q CB 0.921 29.720 28.738 0.101 0.000 1.339 71 Q HN 0.709 nan 8.270 nan 0.000 0.417 72 M N 1.409 120.932 119.600 -0.128 0.000 2.422 72 M HA 0.346 4.825 4.480 -0.000 0.000 0.200 72 M C -2.371 173.816 176.300 -0.188 0.000 0.964 72 M CA -0.071 55.076 55.300 -0.254 0.000 0.916 72 M CB 0.987 33.427 32.600 -0.266 0.000 2.643 72 M HN 0.223 nan 8.290 nan 0.000 0.429 73 I N 4.763 125.232 120.570 -0.169 0.000 2.325 73 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 73 I C 0.339 176.400 176.117 -0.094 0.000 1.019 73 I CA -0.520 60.729 61.300 -0.085 0.000 1.302 73 I CB 0.813 38.811 38.000 -0.004 0.000 1.401 73 I HN 0.588 nan 8.210 nan 0.000 0.485 74 R N 7.071 127.478 120.500 -0.154 0.000 2.539 74 R HA 0.258 4.598 4.340 -0.000 0.000 0.275 74 R C -2.188 173.798 176.300 -0.523 0.000 1.077 74 R CA -1.533 54.322 56.100 -0.408 0.000 1.097 74 R CB 0.172 30.136 30.300 -0.560 0.000 1.018 74 R HN 0.289 nan 8.270 nan 0.000 0.483 75 P HA 0.072 nan 4.420 nan 0.000 0.225 75 P C -1.072 175.942 177.300 -0.477 0.000 1.768 75 P CA 0.314 63.031 63.100 -0.639 0.000 0.943 75 P CB -0.190 30.936 31.700 -0.955 0.000 1.936 76 F N -0.726 119.193 119.950 -0.052 0.000 2.507 76 F HA 0.472 4.999 4.527 -0.000 0.000 0.327 76 F C 2.105 177.901 175.800 -0.007 0.000 1.068 76 F CA -1.326 56.654 58.000 -0.032 0.000 0.965 76 F CB 1.662 40.657 39.000 -0.009 0.000 1.192 76 F HN -0.119 nan 8.300 nan 0.000 0.476 77 R N 1.462 122.077 120.500 0.192 0.000 2.080 77 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 77 R C 1.996 178.351 176.300 0.092 0.000 1.137 77 R CA 1.896 58.055 56.100 0.099 0.000 0.943 77 R CB -0.564 29.770 30.300 0.057 0.000 0.846 77 R HN 0.873 nan 8.270 nan 0.000 0.431 78 A N 0.652 123.533 122.820 0.103 0.000 2.019 78 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 78 A C 1.926 179.557 177.584 0.080 0.000 1.164 78 A CA 1.511 53.586 52.037 0.064 0.000 0.644 78 A CB -0.343 18.683 19.000 0.043 0.000 0.805 78 A HN 0.536 nan 8.150 nan 0.000 0.449 79 E N -1.214 119.093 120.200 0.179 0.000 2.076 79 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 79 E C 2.054 178.757 176.600 0.171 0.000 0.979 79 E CA 1.198 57.729 56.400 0.218 0.000 0.807 79 E CB -0.158 29.717 29.700 0.292 0.000 0.761 79 E HN 0.549 nan 8.360 nan 0.000 0.454 80 T N 1.451 116.079 114.554 0.123 0.000 2.624 80 T HA -0.187 4.162 4.350 -0.000 0.000 0.268 80 T C 1.594 176.313 174.700 0.032 0.000 1.041 80 T CA 1.354 63.498 62.100 0.073 0.000 1.159 80 T CB -0.159 68.739 68.868 0.049 0.000 0.863 80 T HN 0.114 nan 8.240 nan 0.000 0.434 81 E N 0.521 120.726 120.200 0.009 0.000 2.110 81 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 81 E C 2.287 178.840 176.600 -0.079 0.000 0.988 81 E CA 0.929 57.311 56.400 -0.029 0.000 0.804 81 E CB -0.280 29.402 29.700 -0.031 0.000 0.745 81 E HN 0.475 nan 8.360 nan 0.000 0.458 82 R N -0.821 119.591 120.500 -0.148 0.000 2.093 82 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 82 R C 1.323 177.405 176.300 -0.363 0.000 1.101 82 R CA 1.159 57.047 56.100 -0.354 0.000 0.979 82 R CB 0.091 30.020 30.300 -0.620 0.000 0.877 82 R HN 0.210 nan 8.270 nan 0.000 0.441 83 Y N -1.653 118.656 120.300 0.015 0.000 2.512 83 Y HA 0.384 4.934 4.550 -0.000 0.000 0.268 83 Y C 0.890 176.788 175.900 -0.004 0.000 1.102 83 Y CA -0.053 58.053 58.100 0.011 0.000 1.261 83 Y CB 1.757 40.234 38.460 0.029 0.000 1.250 83 Y HN 0.345 nan 8.280 nan 0.000 0.506 84 G N -0.356 108.528 108.800 0.141 0.000 2.298 84 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.309 84 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.309 84 G C -1.502 173.437 174.900 0.065 0.000 1.279 84 G CA -0.935 44.211 45.100 0.078 0.000 1.042 84 G HN 0.179 nan 8.290 nan 0.000 0.480 85 H N 0.959 119.989 119.070 -0.065 0.000 2.964 85 H HA 0.344 4.900 4.556 -0.000 0.000 0.328 85 H C 0.749 175.974 175.328 -0.172 0.000 1.030 85 H CA 0.781 56.727 56.048 -0.171 0.000 1.445 85 H CB 0.011 29.615 29.762 -0.262 0.000 1.449 85 H HN 0.597 nan 8.280 nan 0.000 0.581 86 Y N 2.195 122.441 120.300 -0.090 0.000 2.811 86 Y HA 0.019 4.569 4.550 -0.000 0.000 0.334 86 Y C 0.714 176.645 175.900 0.052 0.000 1.247 86 Y CA -0.500 57.568 58.100 -0.054 0.000 1.526 86 Y CB -0.074 38.287 38.460 -0.165 0.000 1.284 86 Y HN 0.356 nan 8.280 nan 0.000 0.586 87 S N 2.040 117.769 115.700 0.049 0.000 2.558 87 S HA 0.244 4.714 4.470 -0.000 0.000 0.287 87 S C -0.276 174.299 174.600 -0.041 0.000 1.321 87 S CA -0.500 57.652 58.200 -0.081 0.000 1.048 87 S CB 0.311 63.364 63.200 -0.244 0.000 0.844 87 S HN 0.577 nan 8.310 nan 0.000 0.512 88 V N 2.844 122.698 119.914 -0.100 0.000 2.680 88 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 88 V C 1.031 177.081 176.094 -0.073 0.000 1.052 88 V CA -0.349 61.915 62.300 -0.060 0.000 0.908 88 V CB 1.577 33.345 31.823 -0.092 0.000 1.001 88 V HN 1.030 nan 8.190 nan 0.000 0.431 89 A N 3.533 126.336 122.820 -0.028 0.000 1.940 89 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 89 A C 2.136 179.720 177.584 0.001 0.000 1.190 89 A CA 2.558 54.612 52.037 0.028 0.000 0.647 89 A CB -1.014 18.010 19.000 0.041 0.000 0.821 89 A HN 1.262 nan 8.150 nan 0.000 0.457 90 G N -0.948 107.821 108.800 -0.051 0.000 2.471 90 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 90 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 90 G C 1.317 176.135 174.900 -0.137 0.000 1.125 90 G CA 0.832 45.870 45.100 -0.103 0.000 0.775 90 G HN 0.720 nan 8.290 nan 0.000 0.548 91 E N 0.688 120.830 120.200 -0.097 0.000 2.208 91 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 91 E C 2.138 178.712 176.600 -0.042 0.000 0.988 91 E CA 1.152 57.497 56.400 -0.092 0.000 0.828 91 E CB 0.034 29.685 29.700 -0.082 0.000 0.763 91 E HN 0.546 nan 8.360 nan 0.000 0.478 92 S N 0.026 115.753 115.700 0.045 0.000 2.568 92 S HA 0.123 4.593 4.470 -0.000 0.000 0.232 92 S C 1.684 176.323 174.600 0.065 0.000 0.975 92 S CA -0.349 57.956 58.200 0.175 0.000 0.949 92 S CB 0.573 64.078 63.200 0.508 0.000 0.829 92 S HN -0.058 nan 8.310 nan 0.000 0.479 93 V N 0.828 120.673 119.914 -0.115 0.000 2.568 93 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 93 V C 0.973 176.962 176.094 -0.174 0.000 1.072 93 V CA 1.624 63.788 62.300 -0.227 0.000 1.084 93 V CB -0.752 30.821 31.823 -0.417 0.000 0.676 93 V HN 0.652 nan 8.190 nan 0.000 0.469 94 Y N -1.334 118.986 120.300 0.032 0.000 2.607 94 Y HA 0.339 4.889 4.550 -0.000 0.000 0.266 94 Y C 0.303 176.337 175.900 0.223 0.000 1.178 94 Y CA -1.598 56.567 58.100 0.109 0.000 1.226 94 Y CB -0.268 38.200 38.460 0.012 0.000 1.144 94 Y HN 0.243 nan 8.280 nan 0.000 0.528 95 D N 0.771 121.315 120.400 0.241 0.000 2.483 95 D HA 0.081 4.721 4.640 -0.000 0.000 0.220 95 D C -0.153 176.210 176.300 0.104 0.000 1.173 95 D CA 0.130 54.295 54.000 0.274 0.000 0.964 95 D CB -0.305 40.672 40.800 0.296 0.000 1.046 95 D HN 0.323 nan 8.370 nan 0.000 0.517 96 H N 3.414 122.611 119.070 0.211 0.000 2.690 96 H HA 0.273 4.829 4.556 -0.000 0.000 0.289 96 H C -1.854 173.538 175.328 0.107 0.000 1.089 96 H CA -1.465 54.672 56.048 0.150 0.000 1.299 96 H CB 1.010 30.852 29.762 0.133 0.000 1.405 96 H HN 0.260 nan 8.280 nan 0.000 0.463 97 P HA 0.145 nan 4.420 nan 0.000 0.283 97 P C -0.051 177.310 177.300 0.101 0.000 1.271 97 P CA -0.832 62.346 63.100 0.130 0.000 0.841 97 P CB 1.041 32.793 31.700 0.087 0.000 1.122 98 F N 0.143 120.043 119.950 -0.083 0.000 2.563 98 F HA 0.239 4.766 4.527 -0.000 0.000 0.363 98 F C -0.092 175.706 175.800 -0.003 0.000 1.123 98 F CA -0.192 57.749 58.000 -0.098 0.000 1.307 98 F CB 0.027 38.762 39.000 -0.443 0.000 1.115 98 F HN 0.069 nan 8.300 nan 0.000 0.592 99 L N 4.468 125.636 121.223 -0.092 0.000 3.209 99 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 99 L C -0.727 176.263 176.870 0.199 0.000 1.301 99 L CA -0.619 54.173 54.840 -0.080 0.000 1.004 99 L CB -0.290 41.834 42.059 0.108 0.000 1.402 99 L HN 0.617 nan 8.230 nan 0.000 0.577 100 W N 1.124 122.436 121.300 0.019 0.000 2.148 100 W HA 0.363 5.023 4.660 -0.000 0.000 0.347 100 W C 1.165 177.720 176.519 0.060 0.000 1.288 100 W CA -0.699 56.740 57.345 0.158 0.000 1.252 100 W CB -0.004 29.684 29.460 0.381 0.000 1.156 100 W HN 0.081 nan 8.180 nan 0.000 0.580 101 G N 0.406 109.391 108.800 0.307 0.000 2.510 101 G HA2 0.409 4.369 3.960 -0.000 0.000 0.280 101 G HA3 0.409 4.369 3.960 -0.000 0.000 0.280 101 G C 0.303 175.325 174.900 0.203 0.000 1.386 101 G CA 0.085 45.303 45.100 0.197 0.000 1.047 101 G HN 0.538 nan 8.290 nan 0.000 0.527 102 S N -2.619 113.164 115.700 0.138 0.000 2.684 102 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 102 S C 0.378 175.036 174.600 0.098 0.000 1.075 102 S CA -0.077 58.200 58.200 0.130 0.000 1.184 102 S CB 0.477 63.747 63.200 0.116 0.000 1.129 102 S HN 0.392 nan 8.310 nan 0.000 0.630 103 K N 1.052 121.502 120.400 0.082 0.000 2.426 103 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 103 K C -1.247 175.388 176.600 0.059 0.000 0.941 103 K CA -0.578 55.746 56.287 0.062 0.000 0.808 103 K CB 1.939 34.461 32.500 0.037 0.000 1.265 103 K HN 0.072 nan 8.250 nan 0.000 0.432 104 R N 2.059 122.594 120.500 0.058 0.000 2.724 104 R HA 0.175 4.515 4.340 -0.000 0.000 0.284 104 R C 0.357 176.674 176.300 0.028 0.000 1.481 104 R CA -0.149 55.987 56.100 0.059 0.000 1.652 104 R CB 0.740 31.106 30.300 0.111 0.000 1.175 104 R HN 0.626 nan 8.270 nan 0.000 0.613 105 T N -0.593 113.938 114.554 -0.037 0.000 2.821 105 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 105 T C 1.114 175.786 174.700 -0.046 0.000 1.046 105 T CA 1.355 63.430 62.100 -0.041 0.000 1.139 105 T CB 0.223 69.051 68.868 -0.066 0.000 0.871 105 T HN 0.580 nan 8.240 nan 0.000 0.454 106 G N 1.233 109.932 108.800 -0.168 0.000 2.601 106 G HA2 0.592 4.552 3.960 -0.000 0.000 0.317 106 G HA3 0.592 4.552 3.960 -0.000 0.000 0.317 106 G C -2.912 172.114 174.900 0.210 0.000 1.246 106 G CA -1.577 43.519 45.100 -0.006 0.000 1.012 106 G HN 0.024 nan 8.290 nan 0.000 0.494 107 P HA 0.117 nan 4.420 nan 0.000 0.274 107 P C -0.398 177.090 177.300 0.314 0.000 1.256 107 P CA -0.543 62.798 63.100 0.403 0.000 0.795 107 P CB 0.636 32.607 31.700 0.452 0.000 1.038 108 D N 0.585 120.955 120.400 -0.049 0.000 2.424 108 D HA 0.024 4.664 4.640 -0.000 0.000 0.244 108 D C 0.358 176.540 176.300 -0.196 0.000 1.134 108 D CA 0.235 54.026 54.000 -0.348 0.000 0.881 108 D CB 0.547 40.722 40.800 -1.041 0.000 1.191 108 D HN 0.265 nan 8.370 nan 0.000 0.445 109 L N 3.217 124.392 121.223 -0.080 0.000 2.857 109 L HA 0.188 4.528 4.340 -0.000 0.000 0.249 109 L C 2.180 178.999 176.870 -0.085 0.000 1.172 109 L CA -0.299 54.508 54.840 -0.054 0.000 0.980 109 L CB 0.180 42.207 42.059 -0.053 0.000 1.299 109 L HN 0.408 nan 8.230 nan 0.000 0.535 110 A N 0.718 123.471 122.820 -0.113 0.000 2.024 110 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 110 A C 1.946 179.485 177.584 -0.074 0.000 1.164 110 A CA 1.372 53.351 52.037 -0.097 0.000 0.643 110 A CB -0.171 18.757 19.000 -0.121 0.000 0.806 110 A HN 0.433 nan 8.150 nan 0.000 0.451 111 R N -0.512 119.962 120.500 -0.043 0.000 2.668 111 R HA 0.178 4.518 4.340 -0.000 0.000 0.435 111 R C 0.983 177.297 176.300 0.023 0.000 1.059 111 R CA 0.518 56.610 56.100 -0.013 0.000 1.073 111 R CB 0.540 30.845 30.300 0.009 0.000 1.401 111 R HN 0.378 nan 8.270 nan 0.000 0.590 112 V N -1.767 118.171 119.914 0.041 0.000 2.794 112 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 112 V C 1.681 177.835 176.094 0.101 0.000 1.103 112 V CA 1.309 63.694 62.300 0.142 0.000 1.125 112 V CB -1.295 30.645 31.823 0.196 0.000 0.702 112 V HN 0.529 nan 8.190 nan 0.000 0.494 113 G N 1.229 110.036 108.800 0.011 0.000 2.698 113 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.346 113 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.346 113 G C 0.826 175.740 174.900 0.023 0.000 1.287 113 G CA 0.753 45.849 45.100 -0.007 0.000 0.990 113 G HN 1.685 nan 8.290 nan 0.000 0.545 114 G N -1.058 107.745 108.800 0.004 0.000 4.331 114 G HA2 0.495 4.455 3.960 -0.000 0.000 0.299 114 G HA3 0.495 4.455 3.960 -0.000 0.000 0.299 114 G C 1.104 175.977 174.900 -0.044 0.000 1.158 114 G CA 0.578 45.691 45.100 0.021 0.000 0.916 114 G HN 0.439 nan 8.290 nan 0.000 0.553 115 R N -0.439 119.999 120.500 -0.105 0.000 2.148 115 R HA 0.075 4.415 4.340 -0.000 0.000 0.223 115 R C -0.333 175.560 176.300 -0.677 0.000 1.088 115 R CA 0.789 56.638 56.100 -0.418 0.000 0.985 115 R CB 0.044 30.005 30.300 -0.564 0.000 0.880 115 R HN 0.491 nan 8.270 nan 0.000 0.451 116 Y N -0.839 119.368 120.300 -0.155 0.000 2.536 116 Y HA 0.196 4.746 4.550 -0.000 0.000 0.347 116 Y C 0.413 176.276 175.900 -0.060 0.000 1.000 116 Y CA -1.301 56.621 58.100 -0.297 0.000 1.051 116 Y CB 1.269 39.284 38.460 -0.743 0.000 1.259 116 Y HN -0.138 nan 8.280 nan 0.000 0.468 117 S N -0.217 115.567 115.700 0.141 0.000 2.579 117 S HA 0.040 4.510 4.470 -0.000 0.000 0.275 117 S C 0.283 175.056 174.600 0.289 0.000 1.345 117 S CA -0.488 57.823 58.200 0.184 0.000 1.031 117 S CB 0.801 64.091 63.200 0.151 0.000 0.892 117 S HN 0.671 nan 8.310 nan 0.000 0.529 118 D N 1.114 121.664 120.400 0.250 0.000 2.149 118 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 118 D C 1.313 177.756 176.300 0.238 0.000 0.990 118 D CA 1.318 55.478 54.000 0.266 0.000 0.839 118 D CB -0.386 40.512 40.800 0.164 0.000 0.948 118 D HN 0.612 nan 8.370 nan 0.000 0.460 119 D N -0.521 119.988 120.400 0.182 0.000 2.123 119 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 119 D C 1.864 178.257 176.300 0.155 0.000 0.992 119 D CA 0.627 54.709 54.000 0.137 0.000 0.833 119 D CB -0.408 40.458 40.800 0.110 0.000 0.954 119 D HN 0.355 nan 8.370 nan 0.000 0.455 120 W N 1.258 122.569 121.300 0.019 0.000 2.355 120 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 120 W C 2.466 178.969 176.519 -0.027 0.000 1.206 120 W CA 1.421 58.745 57.345 -0.036 0.000 1.284 120 W CB -0.341 29.058 29.460 -0.101 0.000 1.145 120 W HN 0.085 nan 8.180 nan 0.000 0.502 121 H N 0.168 119.452 119.070 0.358 0.000 2.422 121 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 121 H C 2.210 177.542 175.328 0.007 0.000 1.098 121 H CA 1.969 58.138 56.048 0.203 0.000 1.315 121 H CB -0.177 29.728 29.762 0.239 0.000 1.382 121 H HN 0.295 nan 8.280 nan 0.000 0.523 122 R N 0.015 120.587 120.500 0.119 0.000 2.073 122 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 122 R C 2.580 178.866 176.300 -0.024 0.000 1.120 122 R CA 0.881 57.008 56.100 0.047 0.000 0.967 122 R CB -0.133 30.191 30.300 0.039 0.000 0.862 122 R HN 0.179 nan 8.270 nan 0.000 0.436 123 A N 0.896 123.653 122.820 -0.106 0.000 1.902 123 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 123 A C 2.043 179.505 177.584 -0.204 0.000 1.181 123 A CA 1.526 53.472 52.037 -0.153 0.000 0.623 123 A CB -0.792 18.079 19.000 -0.215 0.000 0.818 123 A HN 0.432 nan 8.150 nan 0.000 0.443 124 H N -0.432 118.317 119.070 -0.534 0.000 2.372 124 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 124 H C 1.957 177.126 175.328 -0.265 0.000 1.065 124 H CA 1.411 57.088 56.048 -0.618 0.000 1.364 124 H CB -0.142 28.791 29.762 -1.383 0.000 1.406 124 H HN 0.398 nan 8.280 nan 0.000 0.521 125 L N 0.058 121.116 121.223 -0.276 0.000 2.083 125 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 125 L C 2.558 179.332 176.870 -0.161 0.000 1.083 125 L CA 1.337 56.054 54.840 -0.206 0.000 0.752 125 L CB -0.582 41.424 42.059 -0.089 0.000 0.899 125 L HN 0.280 nan 8.230 nan 0.000 0.433 126 Y N 0.302 120.477 120.300 -0.208 0.000 2.224 126 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 126 Y C 1.091 176.877 175.900 -0.190 0.000 1.146 126 Y CA 1.525 59.515 58.100 -0.183 0.000 1.182 126 Y CB 0.245 38.623 38.460 -0.137 0.000 0.983 126 Y HN 0.224 nan 8.280 nan 0.000 0.524 127 N N -1.236 117.393 118.700 -0.119 0.000 3.151 127 N HA 0.105 4.845 4.740 -0.000 0.000 0.219 127 N C -2.751 172.664 175.510 -0.159 0.000 1.434 127 N CA -0.910 52.049 53.050 -0.151 0.000 0.767 127 N CB 1.010 39.473 38.487 -0.041 0.000 1.564 127 N HN -0.204 nan 8.380 nan 0.000 0.612 128 P HA -0.104 nan 4.420 nan 0.000 0.218 128 P C 1.187 178.475 177.300 -0.021 0.000 1.148 128 P CA 0.942 63.902 63.100 -0.234 0.000 0.822 128 P CB 0.293 31.822 31.700 -0.285 0.000 0.784 129 R N -0.654 119.829 120.500 -0.027 0.000 2.152 129 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 129 R C 2.040 178.350 176.300 0.016 0.000 1.117 129 R CA 1.048 57.155 56.100 0.010 0.000 0.981 129 R CB -1.405 28.892 30.300 -0.004 0.000 0.870 129 R HN 0.136 nan 8.270 nan 0.000 0.451 130 N N -0.916 117.781 118.700 -0.004 0.000 2.309 130 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 130 N C 0.842 176.356 175.510 0.007 0.000 1.018 130 N CA 1.084 54.136 53.050 0.002 0.000 0.876 130 N CB 0.374 38.859 38.487 -0.004 0.000 0.972 130 N HN 0.057 nan 8.380 nan 0.000 0.434 131 V N -1.692 118.227 119.914 0.010 0.000 3.307 131 V HA 0.229 4.349 4.120 -0.000 0.000 0.244 131 V C 0.114 176.285 176.094 0.129 0.000 1.196 131 V CA 0.162 62.485 62.300 0.039 0.000 1.132 131 V CB 1.078 32.841 31.823 -0.099 0.000 0.875 131 V HN -0.097 nan 8.190 nan 0.000 0.468 132 V N 3.123 123.121 119.914 0.141 0.000 2.320 132 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 132 V C -1.486 174.674 176.094 0.110 0.000 1.021 132 V CA -1.034 61.362 62.300 0.160 0.000 0.813 132 V CB 1.404 33.362 31.823 0.225 0.000 1.054 132 V HN 0.224 nan 8.190 nan 0.000 0.444 133 P HA -0.194 nan 4.420 nan 0.000 0.218 133 P C 0.822 178.154 177.300 0.053 0.000 1.146 133 P CA 1.409 64.543 63.100 0.057 0.000 0.820 133 P CB 0.416 32.145 31.700 0.049 0.000 0.778 134 E N -0.702 119.536 120.200 0.065 0.000 2.499 134 E HA 0.113 4.463 4.350 -0.000 0.000 0.199 134 E C 0.306 176.946 176.600 0.067 0.000 1.016 134 E CA -0.338 56.096 56.400 0.057 0.000 0.933 134 E CB -0.321 29.410 29.700 0.052 0.000 1.050 134 E HN -0.036 nan 8.360 nan 0.000 0.462 135 S N 0.884 116.633 115.700 0.082 0.000 2.579 135 S HA 0.136 4.606 4.470 -0.000 0.000 0.275 135 S C 0.769 175.407 174.600 0.063 0.000 1.345 135 S CA -0.295 57.964 58.200 0.098 0.000 1.031 135 S CB 0.681 63.959 63.200 0.130 0.000 0.892 135 S HN 0.016 nan 8.310 nan 0.000 0.529 136 K N 2.527 122.965 120.400 0.064 0.000 2.374 136 K HA 0.191 4.511 4.320 -0.000 0.000 0.202 136 K C 0.425 177.045 176.600 0.033 0.000 1.040 136 K CA -0.077 56.232 56.287 0.037 0.000 1.085 136 K CB -0.212 32.306 32.500 0.031 0.000 0.873 136 K HN 0.716 nan 8.250 nan 0.000 0.539 137 M N 2.904 122.539 119.600 0.059 0.000 2.248 137 M HA 0.067 4.547 4.480 -0.000 0.000 0.345 137 M C -2.227 174.084 176.300 0.017 0.000 1.243 137 M CA -1.151 54.194 55.300 0.075 0.000 1.090 137 M CB 0.565 33.239 32.600 0.123 0.000 1.683 137 M HN -0.214 nan 8.290 nan 0.000 0.450 138 P HA 0.089 nan 4.420 nan 0.000 0.269 138 P C -1.180 175.947 177.300 -0.289 0.000 1.209 138 P CA -0.124 62.878 63.100 -0.162 0.000 0.776 138 P CB 0.627 32.165 31.700 -0.269 0.000 0.876 139 S N 1.479 116.960 115.700 -0.366 0.000 2.564 139 S HA 0.163 4.633 4.470 -0.000 0.000 0.278 139 S C -0.258 173.827 174.600 -0.858 0.000 1.333 139 S CA 0.172 58.105 58.200 -0.446 0.000 1.048 139 S CB -0.212 62.768 63.200 -0.368 0.000 0.900 139 S HN 0.334 nan 8.310 nan 0.000 0.505 140 Y N 2.293 122.164 120.300 -0.715 0.000 2.557 140 Y HA 0.267 4.817 4.550 -0.000 0.000 0.352 140 Y C -1.600 173.595 175.900 -1.176 0.000 0.918 140 Y CA -1.775 55.581 58.100 -1.239 0.000 1.232 140 Y CB 0.497 38.473 38.460 -0.807 0.000 1.235 140 Y HN 0.565 nan 8.280 nan 0.000 0.596 141 P HA -0.164 nan 4.420 nan 0.000 0.221 141 P C 1.141 178.305 177.300 -0.225 0.000 1.150 141 P CA 1.361 64.036 63.100 -0.708 0.000 0.800 141 P CB -0.084 31.085 31.700 -0.885 0.000 0.787 142 W N 0.399 121.672 121.300 -0.044 0.000 2.421 142 W HA -0.033 4.627 4.660 -0.000 0.000 0.270 142 W C 1.767 178.322 176.519 0.060 0.000 1.233 142 W CA 0.133 57.488 57.345 0.016 0.000 1.226 142 W CB -2.038 27.422 29.460 0.000 0.000 1.121 142 W HN -0.224 nan 8.180 nan 0.000 0.579 143 L N 0.741 121.853 121.223 -0.186 0.000 2.187 143 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 143 L C 2.258 179.163 176.870 0.058 0.000 1.100 143 L CA 0.977 55.798 54.840 -0.033 0.000 0.765 143 L CB -0.802 41.180 42.059 -0.129 0.000 0.904 143 L HN 0.024 nan 8.230 nan 0.000 0.437 144 V N -0.495 119.471 119.914 0.086 0.000 2.649 144 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 144 V C 1.995 178.153 176.094 0.108 0.000 1.054 144 V CA 1.249 63.613 62.300 0.107 0.000 1.073 144 V CB -0.220 31.698 31.823 0.158 0.000 0.699 144 V HN 0.462 nan 8.190 nan 0.000 0.463 145 E N 0.232 120.515 120.200 0.139 0.000 2.481 145 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 145 E C 0.011 176.677 176.600 0.110 0.000 1.047 145 E CA 0.011 56.486 56.400 0.125 0.000 0.867 145 E CB 0.067 29.855 29.700 0.147 0.000 0.858 145 E HN 0.530 nan 8.360 nan 0.000 0.513 146 N N 0.851 119.623 118.700 0.121 0.000 2.399 146 N HA 0.228 4.968 4.740 -0.000 0.000 0.295 146 N C -0.921 174.635 175.510 0.076 0.000 1.048 146 N CA -0.117 52.995 53.050 0.105 0.000 0.886 146 N CB 1.925 40.497 38.487 0.142 0.000 1.185 146 N HN -0.209 nan 8.380 nan 0.000 0.487 147 T N 1.661 116.249 114.554 0.058 0.000 2.792 147 T HA 0.436 4.786 4.350 -0.000 0.000 0.280 147 T C 0.406 175.127 174.700 0.036 0.000 0.990 147 T CA -0.580 61.546 62.100 0.043 0.000 0.960 147 T CB 0.802 69.690 68.868 0.034 0.000 0.939 147 T HN 0.149 nan 8.240 nan 0.000 0.439 148 L N 3.818 125.059 121.223 0.031 0.000 2.410 148 L HA 0.241 4.581 4.340 -0.000 0.000 0.273 148 L C 1.425 178.304 176.870 0.015 0.000 1.152 148 L CA -0.393 54.461 54.840 0.022 0.000 0.855 148 L CB 0.538 42.608 42.059 0.018 0.000 1.129 148 L HN 0.759 nan 8.230 nan 0.000 0.463 149 D N 1.002 121.408 120.400 0.010 0.000 2.367 149 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 149 D C 1.270 177.570 176.300 -0.001 0.000 1.034 149 D CA 0.627 54.630 54.000 0.005 0.000 0.861 149 D CB 0.431 41.233 40.800 0.004 0.000 0.943 149 D HN 0.739 nan 8.370 nan 0.000 0.515 150 G N 1.934 110.731 108.800 -0.004 0.000 2.168 150 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.257 150 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.257 150 G C 0.904 175.793 174.900 -0.018 0.000 0.997 150 G CA 0.800 45.893 45.100 -0.012 0.000 0.708 150 G HN 0.517 nan 8.290 nan 0.000 0.520 151 K N -0.232 120.159 120.400 -0.015 0.000 2.020 151 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 151 K C 1.461 178.046 176.600 -0.026 0.000 1.050 151 K CA 1.921 58.197 56.287 -0.018 0.000 0.929 151 K CB -0.107 32.385 32.500 -0.013 0.000 0.714 151 K HN 0.341 nan 8.250 nan 0.000 0.443 152 D N -0.711 119.672 120.400 -0.029 0.000 2.360 152 D HA 0.014 4.654 4.640 -0.000 0.000 0.210 152 D C 1.409 177.677 176.300 -0.054 0.000 1.047 152 D CA 0.394 54.372 54.000 -0.037 0.000 0.854 152 D CB 0.297 41.078 40.800 -0.032 0.000 0.936 152 D HN 0.240 nan 8.370 nan 0.000 0.514 153 T N 0.871 115.392 114.554 -0.056 0.000 2.665 153 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 153 T C 2.116 176.747 174.700 -0.114 0.000 1.035 153 T CA 1.722 63.774 62.100 -0.081 0.000 1.151 153 T CB -0.284 68.543 68.868 -0.068 0.000 0.862 153 T HN 0.219 nan 8.240 nan 0.000 0.438 154 A N 1.907 124.672 122.820 -0.092 0.000 1.859 154 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 154 A C 2.303 179.825 177.584 -0.104 0.000 1.198 154 A CA 2.217 54.195 52.037 -0.098 0.000 0.629 154 A CB -0.694 18.268 19.000 -0.065 0.000 0.830 154 A HN 0.503 nan 8.150 nan 0.000 0.446 155 K N -0.313 120.041 120.400 -0.078 0.000 2.044 155 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 155 K C 2.159 178.708 176.600 -0.085 0.000 1.049 155 K CA 1.955 58.201 56.287 -0.069 0.000 0.927 155 K CB -0.212 32.258 32.500 -0.049 0.000 0.713 155 K HN 0.485 nan 8.250 nan 0.000 0.443 156 K N 0.310 120.653 120.400 -0.095 0.000 2.044 156 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 156 K C 2.193 178.705 176.600 -0.147 0.000 1.049 156 K CA 1.918 58.146 56.287 -0.098 0.000 0.927 156 K CB -0.174 32.270 32.500 -0.093 0.000 0.713 156 K HN 0.148 nan 8.250 nan 0.000 0.443 157 M N 0.514 119.952 119.600 -0.270 0.000 2.117 157 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 157 M C 2.277 178.446 176.300 -0.218 0.000 1.065 157 M CA 1.429 56.432 55.300 -0.496 0.000 1.114 157 M CB -0.160 31.947 32.600 -0.822 0.000 1.361 157 M HN 0.065 nan 8.290 nan 0.000 0.408 158 S N 0.821 116.435 115.700 -0.142 0.000 2.359 158 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 158 S C 2.113 176.687 174.600 -0.044 0.000 1.035 158 S CA 1.458 59.618 58.200 -0.066 0.000 1.018 158 S CB -0.573 62.592 63.200 -0.058 0.000 0.876 158 S HN 0.579 nan 8.310 nan 0.000 0.448 159 A N 1.497 124.284 122.820 -0.056 0.000 1.865 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 159 A C 2.187 179.737 177.584 -0.057 0.000 1.191 159 A CA 1.429 53.436 52.037 -0.050 0.000 0.623 159 A CB -0.856 18.114 19.000 -0.050 0.000 0.826 159 A HN 0.444 nan 8.150 nan 0.000 0.444 160 L N -1.109 120.091 121.223 -0.038 0.000 2.093 160 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 160 L C 2.753 179.633 176.870 0.016 0.000 1.085 160 L CA 1.617 56.440 54.840 -0.028 0.000 0.755 160 L CB -0.418 41.727 42.059 0.143 0.000 0.904 160 L HN 0.502 nan 8.230 nan 0.000 0.435 161 R N 0.431 120.991 120.500 0.099 0.000 2.073 161 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 161 R C 2.378 178.684 176.300 0.009 0.000 1.134 161 R CA 1.748 57.894 56.100 0.077 0.000 0.952 161 R CB -0.302 30.056 30.300 0.097 0.000 0.850 161 R HN 0.239 nan 8.270 nan 0.000 0.433 162 M N 0.492 120.087 119.600 -0.008 0.000 2.195 162 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 162 M C 1.299 177.579 176.300 -0.033 0.000 1.066 162 M CA 1.572 56.860 55.300 -0.020 0.000 1.089 162 M CB 0.100 32.684 32.600 -0.027 0.000 1.377 162 M HN 0.276 nan 8.290 nan 0.000 0.411 163 L N -1.000 120.179 121.223 -0.073 0.000 2.612 163 L HA 0.176 4.516 4.340 -0.000 0.000 0.230 163 L C 1.328 178.197 176.870 -0.002 0.000 1.140 163 L CA 0.431 55.212 54.840 -0.098 0.000 0.896 163 L CB -0.085 41.757 42.059 -0.361 0.000 1.065 163 L HN 0.667 nan 8.230 nan 0.000 0.447 164 G N -0.746 108.064 108.800 0.017 0.000 2.316 164 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 164 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 164 G C 0.267 175.189 174.900 0.036 0.000 0.999 164 G CA -0.193 44.948 45.100 0.070 0.000 0.649 164 G HN 0.005 nan 8.290 nan 0.000 0.489 165 V N 3.317 123.210 119.914 -0.036 0.000 2.450 165 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 165 V C -1.218 174.653 176.094 -0.371 0.000 1.019 165 V CA -0.342 61.755 62.300 -0.338 0.000 1.062 165 V CB 0.899 32.532 31.823 -0.316 0.000 0.979 165 V HN 0.300 nan 8.190 nan 0.000 0.477 166 P HA 0.139 nan 4.420 nan 0.000 0.230 166 P C -0.528 176.604 177.300 -0.280 0.000 1.791 166 P CA -0.207 62.734 63.100 -0.264 0.000 1.020 166 P CB -0.411 31.174 31.700 -0.192 0.000 1.977 167 Y N 1.004 121.226 120.300 -0.130 0.000 2.425 167 Y HA 0.080 4.630 4.550 -0.000 0.000 0.331 167 Y C 2.023 177.889 175.900 -0.058 0.000 1.157 167 Y CA 0.063 58.110 58.100 -0.089 0.000 1.372 167 Y CB 0.539 38.956 38.460 -0.072 0.000 1.253 167 Y HN 0.156 nan 8.280 nan 0.000 0.536 168 T N -0.986 113.645 114.554 0.129 0.000 2.849 168 T HA 0.097 4.447 4.350 -0.000 0.000 0.284 168 T C 1.007 175.745 174.700 0.063 0.000 1.004 168 T CA -0.751 61.389 62.100 0.066 0.000 1.021 168 T CB 1.285 70.177 68.868 0.041 0.000 1.013 168 T HN 0.707 nan 8.240 nan 0.000 0.527 169 E N 0.500 120.721 120.200 0.034 0.000 2.118 169 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 169 E C 1.924 178.535 176.600 0.018 0.000 0.992 169 E CA 1.439 57.851 56.400 0.020 0.000 0.804 169 E CB -0.321 29.386 29.700 0.012 0.000 0.741 169 E HN 0.805 nan 8.360 nan 0.000 0.458 170 E N 0.536 120.749 120.200 0.023 0.000 2.085 170 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 170 E C 1.700 178.316 176.600 0.026 0.000 0.994 170 E CA 1.470 57.883 56.400 0.021 0.000 0.801 170 E CB -0.235 29.478 29.700 0.023 0.000 0.743 170 E HN 0.318 nan 8.360 nan 0.000 0.453 171 D N -0.121 120.308 120.400 0.048 0.000 2.092 171 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 171 D C 2.046 178.344 176.300 -0.002 0.000 0.994 171 D CA 0.949 54.987 54.000 0.063 0.000 0.828 171 D CB -0.247 40.660 40.800 0.179 0.000 0.963 171 D HN 0.180 nan 8.370 nan 0.000 0.450 172 I N 1.389 121.946 120.570 -0.022 0.000 2.163 172 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 172 I C 1.143 177.234 176.117 -0.043 0.000 1.081 172 I CA 0.465 61.725 61.300 -0.066 0.000 1.353 172 I CB -0.384 37.579 38.000 -0.062 0.000 1.054 172 I HN -0.128 nan 8.210 nan 0.000 0.407 173 A N 1.269 124.076 122.820 -0.022 0.000 2.561 173 A HA 0.296 4.616 4.320 -0.000 0.000 0.251 173 A C 1.405 178.982 177.584 -0.012 0.000 1.062 173 A CA 0.599 52.627 52.037 -0.015 0.000 0.761 173 A CB -0.920 18.076 19.000 -0.006 0.000 0.986 173 A HN 0.842 nan 8.150 nan 0.000 0.510 174 G N 1.195 109.987 108.800 -0.014 0.000 2.258 174 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.274 174 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.274 174 G C 0.972 175.865 174.900 -0.012 0.000 1.021 174 G CA 0.937 46.032 45.100 -0.010 0.000 0.798 174 G HN 2.047 nan 8.290 nan 0.000 0.507 175 A N -0.465 122.339 122.820 -0.027 0.000 2.014 175 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 175 A C 2.194 179.761 177.584 -0.028 0.000 1.163 175 A CA 2.005 54.021 52.037 -0.036 0.000 0.652 175 A CB -0.310 18.642 19.000 -0.080 0.000 0.808 175 A HN 0.653 nan 8.150 nan 0.000 0.449 176 R N 0.755 121.240 120.500 -0.026 0.000 2.070 176 R HA -0.167 4.173 4.340 -0.000 0.000 0.233 176 R C 1.023 177.318 176.300 -0.009 0.000 1.137 176 R CA 2.031 58.119 56.100 -0.019 0.000 0.945 176 R CB -0.316 29.973 30.300 -0.018 0.000 0.845 176 R HN 0.581 nan 8.270 nan 0.000 0.430 177 D N -0.408 119.989 120.400 -0.005 0.000 2.349 177 D HA -0.027 4.613 4.640 -0.000 0.000 0.224 177 D C 1.093 177.397 176.300 0.006 0.000 1.029 177 D CA 0.430 54.430 54.000 0.001 0.000 0.879 177 D CB 0.262 41.063 40.800 0.002 0.000 0.906 177 D HN 0.215 nan 8.370 nan 0.000 0.528 178 S N -0.207 115.497 115.700 0.006 0.000 2.461 178 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 178 S C 1.950 176.560 174.600 0.016 0.000 1.005 178 S CA 0.042 58.251 58.200 0.014 0.000 0.942 178 S CB 0.456 63.667 63.200 0.018 0.000 0.776 178 S HN 0.174 nan 8.310 nan 0.000 0.514 179 V N 0.950 120.870 119.914 0.009 0.000 3.219 179 V HA 0.207 4.327 4.120 -0.000 0.000 0.240 179 V C 0.534 176.634 176.094 0.010 0.000 1.222 179 V CA -0.043 62.263 62.300 0.010 0.000 1.181 179 V CB -0.348 31.476 31.823 0.001 0.000 0.941 179 V HN 0.338 nan 8.190 nan 0.000 0.471 180 N N 1.343 120.047 118.700 0.007 0.000 2.357 180 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 180 N C 1.210 176.727 175.510 0.012 0.000 1.250 180 N CA 1.662 54.716 53.050 0.008 0.000 0.862 180 N CB 0.820 39.309 38.487 0.004 0.000 1.066 180 N HN 0.517 nan 8.380 nan 0.000 0.468 181 G N 2.390 111.199 108.800 0.014 0.000 2.253 181 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 181 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 181 G C 0.081 174.994 174.900 0.021 0.000 0.998 181 G CA 0.281 45.391 45.100 0.017 0.000 0.621 181 G HN 0.620 nan 8.290 nan 0.000 0.524 182 K N 1.960 122.373 120.400 0.022 0.000 2.319 182 K HA 0.404 4.724 4.320 -0.000 0.000 0.265 182 K C 1.061 177.680 176.600 0.031 0.000 1.000 182 K CA 0.668 56.971 56.287 0.027 0.000 0.943 182 K CB 0.676 33.193 32.500 0.027 0.000 0.950 182 K HN 0.580 nan 8.250 nan 0.000 0.485 183 T N -1.772 112.803 114.554 0.035 0.000 2.899 183 T HA 0.164 4.514 4.350 -0.000 0.000 0.284 183 T C 1.200 175.927 174.700 0.045 0.000 1.004 183 T CA -0.636 61.490 62.100 0.043 0.000 1.043 183 T CB 1.177 70.073 68.868 0.045 0.000 1.013 183 T HN 0.492 nan 8.240 nan 0.000 0.518 184 E N 0.142 120.376 120.200 0.056 0.000 2.085 184 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 184 E C 1.844 178.469 176.600 0.042 0.000 0.994 184 E CA 1.308 57.742 56.400 0.056 0.000 0.801 184 E CB -0.223 29.529 29.700 0.087 0.000 0.743 184 E HN 0.733 nan 8.360 nan 0.000 0.453 185 M N 1.256 120.879 119.600 0.038 0.000 2.149 185 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 185 M C 1.188 177.510 176.300 0.037 0.000 1.064 185 M CA 1.676 56.993 55.300 0.028 0.000 1.102 185 M CB -0.045 32.576 32.600 0.034 0.000 1.369 185 M HN -0.096 nan 8.290 nan 0.000 0.408 186 D N 0.273 120.698 120.400 0.041 0.000 2.104 186 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 186 D C 2.010 178.338 176.300 0.046 0.000 0.994 186 D CA 1.981 56.007 54.000 0.044 0.000 0.830 186 D CB -0.482 40.342 40.800 0.040 0.000 0.959 186 D HN 0.528 nan 8.370 nan 0.000 0.452 187 A N 0.585 123.431 122.820 0.044 0.000 1.877 187 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 187 A C 2.193 179.817 177.584 0.066 0.000 1.186 187 A CA 1.912 53.977 52.037 0.047 0.000 0.620 187 A CB -0.609 18.410 19.000 0.031 0.000 0.822 187 A HN 0.187 nan 8.150 nan 0.000 0.443 188 M N -0.228 119.407 119.600 0.058 0.000 2.080 188 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 188 M C 1.910 178.246 176.300 0.061 0.000 1.068 188 M CA 1.888 57.237 55.300 0.082 0.000 1.109 188 M CB -0.516 32.106 32.600 0.036 0.000 1.342 188 M HN 0.123 nan 8.290 nan 0.000 0.405 189 V N 0.226 120.155 119.914 0.025 0.000 2.407 189 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 189 V C 2.528 178.614 176.094 -0.015 0.000 1.055 189 V CA 1.793 64.081 62.300 -0.019 0.000 1.049 189 V CB -1.492 30.358 31.823 0.045 0.000 0.662 189 V HN 0.655 nan 8.190 nan 0.000 0.455 190 A N -0.844 122.001 122.820 0.042 0.000 1.902 190 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 190 A C 2.159 179.786 177.584 0.071 0.000 1.181 190 A CA 2.054 54.127 52.037 0.059 0.000 0.623 190 A CB -0.736 18.311 19.000 0.078 0.000 0.818 190 A HN 0.639 nan 8.150 nan 0.000 0.443 191 Y N 0.700 120.973 120.300 -0.046 0.000 2.089 191 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 191 Y C 1.917 177.761 175.900 -0.093 0.000 1.139 191 Y CA 1.826 59.876 58.100 -0.084 0.000 1.123 191 Y CB -0.685 37.683 38.460 -0.153 0.000 0.980 191 Y HN 0.195 nan 8.280 nan 0.000 0.493 192 L N 0.225 121.218 121.223 -0.384 0.000 2.129 192 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 192 L C 2.273 178.954 176.870 -0.314 0.000 1.087 192 L CA 1.441 55.991 54.840 -0.482 0.000 0.757 192 L CB -0.586 41.183 42.059 -0.483 0.000 0.896 192 L HN 0.314 nan 8.230 nan 0.000 0.434 193 Q N -1.146 118.547 119.800 -0.179 0.000 2.451 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 193 Q C 1.970 177.944 176.000 -0.043 0.000 0.947 193 Q CA 0.673 56.440 55.803 -0.060 0.000 0.937 193 Q CB 0.420 29.162 28.738 0.006 0.000 1.025 193 Q HN 0.373 nan 8.270 nan 0.000 0.511 194 V N -0.069 119.802 119.914 -0.073 0.000 3.621 194 V HA 0.111 4.231 4.120 -0.000 0.000 0.263 194 V C 0.712 176.782 176.094 -0.040 0.000 1.272 194 V CA 0.074 62.369 62.300 -0.009 0.000 1.080 194 V CB 0.265 32.149 31.823 0.101 0.000 0.816 194 V HN 0.193 nan 8.190 nan 0.000 0.451 195 L N 1.978 123.114 121.223 -0.144 0.000 2.700 195 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 195 L C 1.551 178.374 176.870 -0.079 0.000 1.176 195 L CA 1.203 55.957 54.840 -0.143 0.000 0.961 195 L CB -0.425 41.472 42.059 -0.270 0.000 1.249 195 L HN 0.464 nan 8.230 nan 0.000 0.487 196 G N 1.737 110.503 108.800 -0.057 0.000 2.184 196 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 196 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 196 G C 0.972 175.834 174.900 -0.063 0.000 0.975 196 G CA 0.778 45.841 45.100 -0.062 0.000 0.642 196 G HN 0.709 nan 8.290 nan 0.000 0.536 197 T N -1.866 112.657 114.554 -0.051 0.000 2.867 197 T HA 0.309 4.659 4.350 -0.000 0.000 0.268 197 T C 2.556 177.221 174.700 -0.059 0.000 1.057 197 T CA 2.043 64.115 62.100 -0.047 0.000 1.136 197 T CB -0.423 68.427 68.868 -0.029 0.000 0.874 197 T HN 1.458 nan 8.240 nan 0.000 0.466 198 A N 1.514 124.295 122.820 -0.064 0.000 1.917 198 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 198 A C 2.396 179.922 177.584 -0.096 0.000 1.182 198 A CA 1.684 53.676 52.037 -0.075 0.000 0.633 198 A CB -1.006 17.942 19.000 -0.085 0.000 0.819 198 A HN 0.567 nan 8.150 nan 0.000 0.448 199 L N -0.265 120.885 121.223 -0.121 0.000 2.044 199 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 199 L C 2.447 179.222 176.870 -0.157 0.000 1.075 199 L CA 1.920 56.659 54.840 -0.168 0.000 0.747 199 L CB -0.324 41.595 42.059 -0.233 0.000 0.903 199 L HN 0.564 nan 8.230 nan 0.000 0.435 200 T N -2.587 111.891 114.554 -0.126 0.000 3.361 200 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 200 T C 0.601 175.256 174.700 -0.076 0.000 1.131 200 T CA 0.577 62.615 62.100 -0.103 0.000 1.001 200 T CB -0.694 68.128 68.868 -0.076 0.000 1.003 200 T HN 0.588 nan 8.240 nan 0.000 0.558 201 N N -0.118 118.538 118.700 -0.073 0.000 2.116 201 N HA 0.099 4.839 4.740 -0.000 0.000 0.230 201 N C 0.092 175.570 175.510 -0.053 0.000 1.326 201 N CA -0.714 52.303 53.050 -0.055 0.000 0.867 201 N CB 0.205 38.666 38.487 -0.042 0.000 1.174 201 N HN 0.523 nan 8.380 nan 0.000 0.506 202 K N 0.000 120.360 120.400 -0.067 0.000 2.780 202 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 202 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 202 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543