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 1wsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGIXSTHP DLNIRGGASF DATA SEQUENCE VPGEXPSTQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAGS XXXXISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGV AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATGLGNT NLYGSGLVNA EAATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 Q N 1.514 121.292 119.800 -0.038 0.000 2.257 2 Q HA 0.673 4.990 4.340 -0.039 0.000 0.255 2 Q C -0.012 175.957 176.000 -0.052 0.000 0.920 2 Q CA -0.158 55.613 55.803 -0.053 0.000 0.927 2 Q CB 1.058 29.780 28.738 -0.028 0.000 1.229 2 Q HN 1.058 nan 8.270 nan 0.000 0.433 3 S N 1.672 117.326 115.700 -0.077 0.000 2.593 3 S HA 0.613 5.059 4.470 -0.039 0.000 0.297 3 S C -0.486 174.098 174.600 -0.027 0.000 1.112 3 S CA -0.873 57.299 58.200 -0.046 0.000 1.043 3 S CB 1.767 64.933 63.200 -0.057 0.000 1.054 3 S HN 0.431 nan 8.310 nan 0.000 0.516 4 V N 3.083 122.999 119.914 0.003 0.000 2.328 4 V HA 0.365 4.461 4.120 -0.039 0.000 0.278 4 V C -2.253 173.862 176.094 0.034 0.000 1.021 4 V CA -1.670 60.640 62.300 0.018 0.000 0.838 4 V CB 0.380 32.222 31.823 0.031 0.000 0.999 4 V HN 0.776 nan 8.190 nan 0.000 0.447 5 P HA -0.015 nan 4.420 nan 0.000 0.267 5 P C 1.018 178.353 177.300 0.059 0.000 1.200 5 P CA -0.245 62.883 63.100 0.046 0.000 0.772 5 P CB 0.437 32.131 31.700 -0.010 0.000 0.855 6 W N 2.270 123.596 121.300 0.045 0.000 2.342 6 W HA -0.134 4.492 4.660 -0.056 0.000 0.297 6 W C 1.252 177.793 176.519 0.037 0.000 1.213 6 W CA 1.494 58.859 57.345 0.032 0.000 1.251 6 W CB -2.029 27.445 29.460 0.024 0.000 1.136 6 W HN 0.412 nan 8.180 nan 0.000 0.526 7 G N 2.016 110.274 108.800 -0.903 0.000 2.432 7 G HA2 -0.201 3.735 3.960 -0.039 0.000 0.219 7 G HA3 -0.201 3.735 3.960 -0.039 0.000 0.219 7 G C 1.497 176.232 174.900 -0.276 0.000 1.135 7 G CA 1.386 45.913 45.100 -0.955 0.000 0.767 7 G HN 0.151 nan 8.290 nan 0.000 0.550 8 I N 1.537 122.060 120.570 -0.079 0.000 2.252 8 I HA -0.080 4.067 4.170 -0.039 0.000 0.245 8 I C 2.820 178.921 176.117 -0.026 0.000 1.102 8 I CA 1.067 62.366 61.300 -0.002 0.000 1.385 8 I CB -1.179 36.820 38.000 -0.001 0.000 1.064 8 I HN 0.094 nan 8.210 nan 0.000 0.414 9 S N 0.607 116.302 115.700 -0.008 0.000 2.383 9 S HA -0.175 4.272 4.470 -0.039 0.000 0.227 9 S C 2.088 176.696 174.600 0.014 0.000 1.026 9 S CA 1.094 59.301 58.200 0.012 0.000 0.981 9 S CB -0.205 63.032 63.200 0.060 0.000 0.818 9 S HN 0.268 nan 8.310 nan 0.000 0.472 10 R N 1.967 122.480 120.500 0.021 0.000 2.081 10 R HA -0.058 4.258 4.340 -0.039 0.000 0.235 10 R C 1.959 178.245 176.300 -0.024 0.000 1.131 10 R CA 1.656 57.778 56.100 0.036 0.000 0.960 10 R CB -0.936 29.405 30.300 0.069 0.000 0.856 10 R HN 0.423 nan 8.270 nan 0.000 0.436 11 V N -1.078 118.798 119.914 -0.063 0.000 3.573 11 V HA 0.091 4.187 4.120 -0.039 0.000 0.270 11 V C 0.146 176.216 176.094 -0.040 0.000 1.221 11 V CA 0.675 62.947 62.300 -0.046 0.000 1.163 11 V CB -0.884 30.923 31.823 -0.026 0.000 0.847 11 V HN 0.488 nan 8.190 nan 0.000 0.468 12 Q N -0.757 119.015 119.800 -0.046 0.000 2.475 12 Q HA -0.313 4.004 4.340 -0.039 0.000 0.280 12 Q C 1.448 177.377 176.000 -0.117 0.000 1.234 12 Q CA 0.598 56.363 55.803 -0.063 0.000 0.873 12 Q CB -1.912 26.799 28.738 -0.045 0.000 1.256 12 Q HN 0.938 nan 8.270 nan 0.000 0.475 13 A N 0.008 122.734 122.820 -0.157 0.000 1.902 13 A HA -0.090 4.207 4.320 -0.039 0.000 0.217 13 A C -0.518 176.676 177.584 -0.649 0.000 1.181 13 A CA 1.653 53.499 52.037 -0.319 0.000 0.623 13 A CB -0.809 18.046 19.000 -0.242 0.000 0.818 13 A HN 0.375 nan 8.150 nan 0.000 0.443 14 P HA -0.164 nan 4.420 nan 0.000 0.216 14 P C 1.706 178.896 177.300 -0.182 0.000 1.150 14 P CA 1.902 64.812 63.100 -0.316 0.000 0.843 14 P CB -0.075 31.566 31.700 -0.098 0.000 0.787 15 A N -0.102 122.635 122.820 -0.139 0.000 1.902 15 A HA -0.120 4.176 4.320 -0.039 0.000 0.217 15 A C 2.303 179.852 177.584 -0.058 0.000 1.181 15 A CA 2.076 54.071 52.037 -0.070 0.000 0.623 15 A CB -1.569 17.400 19.000 -0.053 0.000 0.818 15 A HN 0.205 nan 8.150 nan 0.000 0.443 16 A N -0.735 122.027 122.820 -0.097 0.000 1.930 16 A HA -0.131 4.165 4.320 -0.039 0.000 0.217 16 A C 1.852 179.469 177.584 0.055 0.000 1.175 16 A CA 1.475 53.493 52.037 -0.030 0.000 0.627 16 A CB -0.990 17.992 19.000 -0.030 0.000 0.815 16 A HN 0.769 nan 8.150 nan 0.000 0.443 17 H N -0.355 118.712 119.070 -0.005 0.000 2.387 17 H HA -0.090 4.442 4.556 -0.040 0.000 0.299 17 H C 1.864 177.188 175.328 -0.007 0.000 1.090 17 H CA 1.216 57.260 56.048 -0.007 0.000 1.332 17 H CB -0.135 29.623 29.762 -0.006 0.000 1.386 17 H HN 0.613 nan 8.280 nan 0.000 0.516 18 N N 0.789 119.551 118.700 0.104 0.000 2.381 18 N HA -0.078 4.639 4.740 -0.039 0.000 0.182 18 N C 1.311 176.841 175.510 0.034 0.000 1.025 18 N CA 0.201 53.283 53.050 0.053 0.000 0.888 18 N CB 0.081 38.585 38.487 0.028 0.000 0.965 18 N HN 0.325 nan 8.380 nan 0.000 0.438 19 R N 0.209 120.727 120.500 0.031 0.000 2.313 19 R HA 0.066 4.383 4.340 -0.039 0.000 0.199 19 R C 0.895 177.205 176.300 0.017 0.000 0.958 19 R CA 0.403 56.512 56.100 0.016 0.000 1.047 19 R CB 0.297 30.601 30.300 0.008 0.000 0.955 19 R HN 0.196 nan 8.270 nan 0.000 0.481 20 G N 1.142 109.961 108.800 0.031 0.000 2.136 20 G HA2 -0.253 3.684 3.960 -0.039 0.000 0.242 20 G HA3 -0.253 3.684 3.960 -0.039 0.000 0.242 20 G C -0.088 174.822 174.900 0.017 0.000 0.989 20 G CA -0.321 44.790 45.100 0.018 0.000 0.682 20 G HN 0.175 nan 8.290 nan 0.000 0.522 21 L N 0.971 122.220 121.223 0.043 0.000 2.287 21 L HA 0.655 4.972 4.340 -0.039 0.000 0.287 21 L C 1.262 178.181 176.870 0.081 0.000 1.022 21 L CA 0.090 54.953 54.840 0.039 0.000 0.814 21 L CB 1.862 43.938 42.059 0.028 0.000 1.217 21 L HN 0.324 nan 8.230 nan 0.000 0.420 22 T N -2.839 111.729 114.554 0.024 0.000 3.087 22 T HA 0.263 4.590 4.350 -0.039 0.000 0.283 22 T C 1.016 175.712 174.700 -0.006 0.000 0.956 22 T CA 0.323 62.412 62.100 -0.019 0.000 0.894 22 T CB 0.814 69.618 68.868 -0.106 0.000 1.160 22 T HN 0.836 nan 8.240 nan 0.000 0.532 23 G N 1.451 110.257 108.800 0.010 0.000 2.157 23 G HA2 -0.256 3.680 3.960 -0.039 0.000 0.248 23 G HA3 -0.256 3.680 3.960 -0.039 0.000 0.248 23 G C 0.172 175.081 174.900 0.015 0.000 0.979 23 G CA 0.141 45.251 45.100 0.017 0.000 0.650 23 G HN 0.966 nan 8.290 nan 0.000 0.529 24 S N -0.011 115.689 115.700 0.000 0.000 2.563 24 S HA 0.449 4.895 4.470 -0.039 0.000 0.294 24 S C 1.862 176.473 174.600 0.019 0.000 1.279 24 S CA 1.925 60.129 58.200 0.006 0.000 1.069 24 S CB 0.289 63.485 63.200 -0.007 0.000 0.828 24 S HN 2.237 nan 8.310 nan 0.000 0.497 25 G N 2.734 111.561 108.800 0.045 0.000 2.179 25 G HA2 -0.218 3.719 3.960 -0.039 0.000 0.260 25 G HA3 -0.218 3.719 3.960 -0.039 0.000 0.260 25 G C 0.026 175.000 174.900 0.122 0.000 0.977 25 G CA 0.175 45.316 45.100 0.069 0.000 0.641 25 G HN 1.045 nan 8.290 nan 0.000 0.533 26 V N 1.000 120.993 119.914 0.131 0.000 2.427 26 V HA 0.480 4.577 4.120 -0.039 0.000 0.286 26 V C 0.435 176.715 176.094 0.310 0.000 1.034 26 V CA -0.669 61.772 62.300 0.236 0.000 0.893 26 V CB 1.685 33.573 31.823 0.108 0.000 0.982 26 V HN 0.276 nan 8.190 nan 0.000 0.452 27 K N 3.602 124.261 120.400 0.431 0.000 2.234 27 K HA 0.655 4.952 4.320 -0.039 0.000 0.277 27 K C -1.150 175.587 176.600 0.229 0.000 1.038 27 K CA -0.444 56.008 56.287 0.273 0.000 0.888 27 K CB 1.843 34.342 32.500 -0.001 0.000 1.091 27 K HN 0.446 nan 8.250 nan 0.000 0.467 28 V N 2.559 122.645 119.914 0.287 0.000 2.443 28 V HA 0.393 4.490 4.120 -0.039 0.000 0.293 28 V C -0.449 175.810 176.094 0.275 0.000 1.021 28 V CA -0.965 61.467 62.300 0.220 0.000 0.848 28 V CB 1.536 33.454 31.823 0.158 0.000 0.998 28 V HN 0.882 nan 8.190 nan 0.000 0.424 29 A N 4.885 127.845 122.820 0.234 0.000 2.290 29 A HA 0.764 5.060 4.320 -0.039 0.000 0.310 29 A C -0.462 177.225 177.584 0.172 0.000 1.202 29 A CA -0.421 51.774 52.037 0.263 0.000 0.837 29 A CB 1.037 20.209 19.000 0.287 0.000 1.139 29 A HN 0.688 nan 8.150 nan 0.000 0.509 30 V N 4.303 124.300 119.914 0.139 0.000 2.311 30 V HA 0.208 4.304 4.120 -0.039 0.000 0.275 30 V C -0.617 175.526 176.094 0.082 0.000 1.022 30 V CA -0.222 62.132 62.300 0.090 0.000 0.830 30 V CB 0.739 32.594 31.823 0.053 0.000 1.012 30 V HN 0.697 nan 8.190 nan 0.000 0.452 31 L N 5.887 127.165 121.223 0.091 0.000 2.282 31 L HA 0.559 4.875 4.340 -0.039 0.000 0.287 31 L C 0.240 177.163 176.870 0.089 0.000 1.075 31 L CA 0.925 55.818 54.840 0.087 0.000 0.839 31 L CB 0.095 42.211 42.059 0.094 0.000 1.219 31 L HN 0.688 nan 8.230 nan 0.000 0.434 32 D N -0.413 120.034 120.400 0.079 0.000 3.557 32 D HA 0.128 4.745 4.640 -0.039 0.000 0.331 32 D C 0.670 177.013 176.300 0.071 0.000 1.442 32 D CA 0.387 54.448 54.000 0.102 0.000 0.971 32 D CB 1.393 42.264 40.800 0.118 0.000 1.423 32 D HN 0.292 nan 8.370 nan 0.000 0.604 33 T N -0.970 113.631 114.554 0.077 0.000 3.160 33 T HA 0.473 4.799 4.350 -0.039 0.000 0.257 33 T C 1.005 175.704 174.700 -0.001 0.000 1.147 33 T CA 0.953 63.073 62.100 0.033 0.000 1.064 33 T CB -0.104 68.789 68.868 0.042 0.000 0.949 33 T HN 0.814 nan 8.240 nan 0.000 0.526 34 G N 0.327 109.122 108.800 -0.007 0.000 2.462 34 G HA2 0.186 4.122 3.960 -0.039 0.000 0.685 34 G HA3 0.186 4.122 3.960 -0.039 0.000 0.685 34 G C -1.156 173.721 174.900 -0.038 0.000 1.295 34 G CA -0.607 44.472 45.100 -0.035 0.000 0.941 34 G HN 0.463 nan 8.290 nan 0.000 0.554 38 T N 3.498 118.042 114.554 -0.018 0.000 2.934 38 T HA 0.218 4.544 4.350 -0.039 0.000 0.306 38 T C -0.317 174.402 174.700 0.032 0.000 1.042 38 T CA 0.696 62.794 62.100 -0.003 0.000 1.145 38 T CB -0.171 68.682 68.868 -0.024 0.000 0.982 38 T HN 0.534 nan 8.240 nan 0.000 0.544 39 H N 3.800 122.834 119.070 -0.060 0.000 2.996 39 H HA 0.255 4.787 4.556 -0.040 0.000 0.368 39 H C -2.228 173.077 175.328 -0.038 0.000 1.185 39 H CA -1.959 54.050 56.048 -0.065 0.000 1.160 39 H CB 2.533 32.243 29.762 -0.087 0.000 1.820 39 H HN 0.297 nan 8.280 nan 0.000 0.547 40 P HA -0.055 nan 4.420 nan 0.000 0.228 40 P C 0.408 177.816 177.300 0.180 0.000 1.151 40 P CA 0.980 64.108 63.100 0.046 0.000 0.770 40 P CB 0.520 32.208 31.700 -0.020 0.000 0.786 41 D N -0.749 119.901 120.400 0.416 0.000 2.501 41 D HA 0.262 4.879 4.640 -0.039 0.000 0.226 41 D C -0.076 176.278 176.300 0.091 0.000 1.198 41 D CA -0.013 54.130 54.000 0.237 0.000 0.830 41 D CB -0.119 40.858 40.800 0.295 0.000 1.014 41 D HN 0.099 nan 8.370 nan 0.000 0.496 42 L N 0.308 121.581 121.223 0.083 0.000 2.409 42 L HA 0.449 4.766 4.340 -0.039 0.000 0.262 42 L C -0.474 176.398 176.870 0.003 0.000 0.992 42 L CA -0.879 53.965 54.840 0.008 0.000 0.817 42 L CB 2.586 44.633 42.059 -0.019 0.000 1.350 42 L HN -0.179 nan 8.230 nan 0.000 0.411 43 N N 2.748 121.432 118.700 -0.027 0.000 2.524 43 N HA 0.511 5.227 4.740 -0.039 0.000 0.261 43 N C -1.425 174.038 175.510 -0.078 0.000 0.998 43 N CA -0.503 52.522 53.050 -0.042 0.000 0.915 43 N CB 1.186 39.650 38.487 -0.038 0.000 1.187 43 N HN 0.480 nan 8.380 nan 0.000 0.507 44 I N 3.607 124.126 120.570 -0.086 0.000 2.315 44 I HA 0.272 4.418 4.170 -0.039 0.000 0.291 44 I C 1.471 177.480 176.117 -0.181 0.000 1.006 44 I CA -0.772 60.449 61.300 -0.132 0.000 1.265 44 I CB 1.405 39.350 38.000 -0.092 0.000 1.387 44 I HN 0.415 nan 8.210 nan 0.000 0.475 45 R N 4.069 124.362 120.500 -0.345 0.000 2.161 45 R HA 0.316 4.633 4.340 -0.039 0.000 0.213 45 R C 0.769 176.920 176.300 -0.249 0.000 1.055 45 R CA 0.240 56.111 56.100 -0.382 0.000 0.996 45 R CB -0.116 29.768 30.300 -0.692 0.000 0.901 45 R HN 0.909 nan 8.270 nan 0.000 0.456 46 G N -1.920 106.748 108.800 -0.220 0.000 2.335 46 G HA2 0.410 4.346 3.960 -0.039 0.000 0.291 46 G HA3 0.410 4.346 3.960 -0.039 0.000 0.291 46 G C -0.905 174.105 174.900 0.183 0.000 1.261 46 G CA -0.166 44.996 45.100 0.103 0.000 0.871 46 G HN 0.445 nan 8.290 nan 0.000 0.491 47 G N -1.907 107.016 108.800 0.205 0.000 2.345 47 G HA2 0.749 4.685 3.960 -0.039 0.000 0.285 47 G HA3 0.749 4.685 3.960 -0.039 0.000 0.285 47 G C -0.987 173.690 174.900 -0.371 0.000 1.297 47 G CA 1.026 46.061 45.100 -0.108 0.000 0.875 47 G HN 2.462 nan 8.290 nan 0.000 0.506 48 A N -1.212 121.218 122.820 -0.650 0.000 2.604 48 A HA 0.933 5.229 4.320 -0.039 0.000 0.295 48 A C -0.551 176.607 177.584 -0.710 0.000 1.067 48 A CA 0.511 52.112 52.037 -0.725 0.000 0.683 48 A CB 1.417 19.744 19.000 -1.122 0.000 1.281 48 A HN 2.128 nan 8.150 nan 0.000 0.407 49 S N -0.171 115.078 115.700 -0.751 0.000 2.472 49 S HA 0.756 5.203 4.470 -0.039 0.000 0.303 49 S C -0.896 173.169 174.600 -0.891 0.000 1.099 49 S CA -0.373 57.479 58.200 -0.580 0.000 1.077 49 S CB 0.279 63.288 63.200 -0.318 0.000 1.031 49 S HN 0.625 nan 8.310 nan 0.000 0.487 50 F N 2.973 122.869 119.950 -0.091 0.000 2.735 50 F HA 0.356 4.858 4.527 -0.041 0.000 0.308 50 F C 0.060 175.839 175.800 -0.034 0.000 1.112 50 F CA -0.353 57.615 58.000 -0.053 0.000 1.235 50 F CB 1.046 40.020 39.000 -0.043 0.000 1.027 50 F HN 0.285 nan 8.300 nan 0.000 0.528 51 V N 2.649 122.579 119.914 0.026 0.000 2.406 51 V HA 0.231 4.328 4.120 -0.039 0.000 0.272 51 V C -1.979 174.115 176.094 -0.000 0.000 1.043 51 V CA -2.095 60.218 62.300 0.021 0.000 0.915 51 V CB 0.882 32.703 31.823 -0.004 0.000 0.988 51 V HN -0.059 nan 8.190 nan 0.000 0.466 52 P HA 0.057 nan 4.420 nan 0.000 0.255 52 P C 0.909 178.203 177.300 -0.009 0.000 1.161 52 P CA 1.496 64.600 63.100 0.007 0.000 0.768 52 P CB 0.125 31.833 31.700 0.013 0.000 0.746 53 G N 1.360 110.150 108.800 -0.017 0.000 2.160 53 G HA2 -0.248 3.688 3.960 -0.039 0.000 0.251 53 G HA3 -0.248 3.688 3.960 -0.039 0.000 0.251 53 G C 0.125 175.006 174.900 -0.033 0.000 1.008 53 G CA 0.487 45.574 45.100 -0.022 0.000 0.724 53 G HN 0.645 nan 8.290 nan 0.000 0.514 57 S N 0.656 116.298 115.700 -0.096 0.000 2.718 57 S HA 0.559 5.005 4.470 -0.039 0.000 0.300 57 S C 0.731 175.267 174.600 -0.107 0.000 1.117 57 S CA 0.467 58.612 58.200 -0.093 0.000 1.002 57 S CB 1.824 64.983 63.200 -0.067 0.000 1.092 57 S HN 0.177 nan 8.310 nan 0.000 0.542 58 T N -2.118 112.374 114.554 -0.102 0.000 3.186 58 T HA 0.190 4.516 4.350 -0.039 0.000 0.257 58 T C 0.522 175.177 174.700 -0.075 0.000 1.029 58 T CA -0.407 61.631 62.100 -0.102 0.000 0.916 58 T CB -0.460 68.338 68.868 -0.117 0.000 1.041 58 T HN 0.780 nan 8.240 nan 0.000 0.562 59 Q N 1.625 121.385 119.800 -0.066 0.000 2.395 59 Q HA 0.022 4.339 4.340 -0.039 0.000 0.271 59 Q C -0.813 175.152 176.000 -0.058 0.000 1.026 59 Q CA -0.144 55.624 55.803 -0.058 0.000 0.900 59 Q CB 0.435 29.142 28.738 -0.052 0.000 1.266 59 Q HN 0.223 nan 8.270 nan 0.000 0.430 60 D N 2.514 122.876 120.400 -0.063 0.000 2.347 60 D HA 0.241 4.857 4.640 -0.039 0.000 0.235 60 D C 0.305 176.562 176.300 -0.071 0.000 1.149 60 D CA -0.126 53.833 54.000 -0.068 0.000 0.850 60 D CB 0.990 41.735 40.800 -0.091 0.000 1.061 60 D HN 0.706 nan 8.370 nan 0.000 0.487 61 G N 3.554 112.321 108.800 -0.054 0.000 3.141 61 G HA2 -0.125 3.811 3.960 -0.039 0.000 0.218 61 G HA3 -0.125 3.811 3.960 -0.039 0.000 0.218 61 G C 1.011 175.884 174.900 -0.046 0.000 1.170 61 G CA -0.209 44.862 45.100 -0.047 0.000 0.769 61 G HN 0.522 nan 8.290 nan 0.000 0.546 62 N N -0.455 118.210 118.700 -0.058 0.000 2.677 62 N HA 0.160 4.877 4.740 -0.039 0.000 0.242 62 N C 1.645 177.095 175.510 -0.100 0.000 1.044 62 N CA 1.580 54.605 53.050 -0.042 0.000 0.934 62 N CB 0.625 39.108 38.487 -0.007 0.000 1.595 62 N HN 0.289 nan 8.380 nan 0.000 0.459 63 G N 0.562 109.238 108.800 -0.207 0.000 2.541 63 G HA2 -0.231 3.705 3.960 -0.039 0.000 0.201 63 G HA3 -0.231 3.705 3.960 -0.039 0.000 0.201 63 G C 0.926 175.681 174.900 -0.241 0.000 1.026 63 G CA 0.438 45.194 45.100 -0.573 0.000 0.687 63 G HN 0.512 nan 8.290 nan 0.000 0.492 64 H N 1.363 120.384 119.070 -0.082 0.000 2.289 64 H HA -0.118 4.407 4.556 -0.052 0.000 0.296 64 H C 2.757 178.105 175.328 0.034 0.000 1.091 64 H CA 2.812 58.870 56.048 0.016 0.000 1.274 64 H CB -0.554 29.212 29.762 0.006 0.000 1.364 64 H HN 0.458 nan 8.280 nan 0.000 0.490 65 G N -0.754 108.070 108.800 0.040 0.000 2.422 65 G HA2 -0.244 3.692 3.960 -0.039 0.000 0.218 65 G HA3 -0.244 3.692 3.960 -0.039 0.000 0.218 65 G C 1.764 176.633 174.900 -0.051 0.000 1.146 65 G CA 1.270 46.363 45.100 -0.012 0.000 0.769 65 G HN 0.420 nan 8.290 nan 0.000 0.547 66 T N -0.450 114.061 114.554 -0.073 0.000 2.821 66 T HA -0.074 4.252 4.350 -0.039 0.000 0.267 66 T C 2.010 176.677 174.700 -0.055 0.000 1.046 66 T CA 1.115 63.161 62.100 -0.090 0.000 1.139 66 T CB -0.317 68.465 68.868 -0.143 0.000 0.871 66 T HN 0.401 nan 8.240 nan 0.000 0.454 67 H N 0.854 119.871 119.070 -0.089 0.000 2.326 67 H HA -0.002 4.546 4.556 -0.014 0.000 0.301 67 H C 2.261 177.534 175.328 -0.091 0.000 1.081 67 H CA 1.319 57.359 56.048 -0.014 0.000 1.334 67 H CB -0.344 29.482 29.762 0.106 0.000 1.385 67 H HN 0.136 nan 8.280 nan 0.000 0.504 68 V N 1.526 121.441 119.914 0.001 0.000 2.287 68 V HA -0.301 3.796 4.120 -0.039 0.000 0.248 68 V C 3.084 179.127 176.094 -0.087 0.000 1.053 68 V CA 1.728 63.988 62.300 -0.067 0.000 1.027 68 V CB -1.274 30.473 31.823 -0.126 0.000 0.646 68 V HN 0.584 nan 8.190 nan 0.000 0.447 69 A N 0.451 123.225 122.820 -0.077 0.000 1.908 69 A HA -0.164 4.133 4.320 -0.039 0.000 0.218 69 A C 2.416 179.936 177.584 -0.107 0.000 1.181 69 A CA 2.137 54.129 52.037 -0.075 0.000 0.627 69 A CB -1.269 17.690 19.000 -0.069 0.000 0.818 69 A HN 0.562 nan 8.150 nan 0.000 0.445 70 G N -1.603 107.106 108.800 -0.152 0.000 2.422 70 G HA2 -0.092 3.845 3.960 -0.039 0.000 0.218 70 G HA3 -0.092 3.845 3.960 -0.039 0.000 0.218 70 G C 1.502 176.295 174.900 -0.178 0.000 1.140 70 G CA 1.563 46.559 45.100 -0.174 0.000 0.775 70 G HN 0.447 nan 8.290 nan 0.000 0.545 71 T N 1.171 115.592 114.554 -0.221 0.000 2.857 71 T HA 0.030 4.356 4.350 -0.039 0.000 0.266 71 T C 2.369 176.936 174.700 -0.221 0.000 1.048 71 T CA 0.687 62.620 62.100 -0.278 0.000 1.139 71 T CB -0.064 68.580 68.868 -0.375 0.000 0.874 71 T HN 0.267 nan 8.240 nan 0.000 0.455 72 I N 0.810 121.293 120.570 -0.146 0.000 2.193 72 I HA -0.009 4.138 4.170 -0.039 0.000 0.240 72 I C 1.977 178.061 176.117 -0.054 0.000 1.084 72 I CA 1.154 62.405 61.300 -0.081 0.000 1.365 72 I CB -0.093 37.885 38.000 -0.036 0.000 1.064 72 I HN 0.157 nan 8.210 nan 0.000 0.410 73 A N 0.291 123.075 122.820 -0.060 0.000 2.573 73 A HA 0.660 4.957 4.320 -0.039 0.000 0.269 73 A C 0.434 177.985 177.584 -0.055 0.000 0.901 73 A CA -0.288 51.722 52.037 -0.046 0.000 1.066 73 A CB -0.270 18.711 19.000 -0.031 0.000 1.221 73 A HN 0.170 nan 8.150 nan 0.000 0.483 74 A N 0.617 123.398 122.820 -0.066 0.000 2.546 74 A HA 0.473 4.770 4.320 -0.039 0.000 0.243 74 A C 0.424 177.988 177.584 -0.034 0.000 1.063 74 A CA 0.143 52.149 52.037 -0.051 0.000 0.757 74 A CB -0.269 18.703 19.000 -0.047 0.000 0.991 74 A HN 0.639 nan 8.150 nan 0.000 0.503 75 L N 2.296 123.509 121.223 -0.017 0.000 2.483 75 L HA 0.038 4.354 4.340 -0.039 0.000 0.276 75 L C 1.183 178.040 176.870 -0.021 0.000 1.213 75 L CA 0.062 54.889 54.840 -0.021 0.000 0.843 75 L CB 0.203 42.261 42.059 -0.001 0.000 1.107 75 L HN 0.856 nan 8.230 nan 0.000 0.487 76 N N 2.391 121.063 118.700 -0.046 0.000 2.469 76 N HA 0.143 4.859 4.740 -0.039 0.000 0.239 76 N C -0.872 174.621 175.510 -0.028 0.000 1.053 76 N CA -0.389 52.630 53.050 -0.050 0.000 0.937 76 N CB 0.222 38.650 38.487 -0.100 0.000 1.163 76 N HN 0.756 nan 8.380 nan 0.000 0.509 77 N N 0.443 119.136 118.700 -0.012 0.000 3.588 77 N HA 0.111 4.827 4.740 -0.039 0.000 0.340 77 N C -0.835 174.675 175.510 0.001 0.000 1.609 77 N CA -0.573 52.476 53.050 -0.003 0.000 0.811 77 N CB 0.323 38.815 38.487 0.008 0.000 2.184 77 N HN 0.010 nan 8.380 nan 0.000 0.577 78 S N -0.760 114.944 115.700 0.006 0.000 2.582 78 S HA 0.420 4.867 4.470 -0.039 0.000 0.234 78 S C 0.332 174.934 174.600 0.004 0.000 0.961 78 S CA -0.521 57.681 58.200 0.003 0.000 0.953 78 S CB -1.131 62.072 63.200 0.004 0.000 0.800 78 S HN 0.474 nan 8.310 nan 0.000 0.471 79 I N -4.034 116.545 120.570 0.014 0.000 3.042 79 I HA 0.883 5.030 4.170 -0.039 0.000 0.310 79 I C 0.763 176.876 176.117 -0.007 0.000 1.117 79 I CA -0.834 60.477 61.300 0.019 0.000 1.003 79 I CB 1.081 39.129 38.000 0.081 0.000 1.228 79 I HN 0.208 nan 8.210 nan 0.000 0.443 80 G N 2.372 111.103 108.800 -0.114 0.000 2.591 80 G HA2 -0.184 3.752 3.960 -0.039 0.000 0.298 80 G HA3 -0.184 3.752 3.960 -0.039 0.000 0.298 80 G C 0.122 174.839 174.900 -0.306 0.000 1.195 80 G CA 1.202 46.064 45.100 -0.397 0.000 0.989 80 G HN 1.747 nan 8.290 nan 0.000 0.551 81 V N -2.543 117.290 119.914 -0.135 0.000 3.285 81 V HA 0.945 5.041 4.120 -0.039 0.000 0.302 81 V C -0.143 175.934 176.094 -0.028 0.000 1.247 81 V CA -0.119 62.132 62.300 -0.082 0.000 1.035 81 V CB 1.562 33.350 31.823 -0.058 0.000 1.223 81 V HN 1.929 nan 8.190 nan 0.000 0.475 82 L N 0.689 121.899 121.223 -0.022 0.000 2.470 82 L HA 0.910 5.226 4.340 -0.039 0.000 0.268 82 L C 0.098 176.966 176.870 -0.004 0.000 0.964 82 L CA 0.374 55.212 54.840 -0.002 0.000 0.839 82 L CB 1.291 43.370 42.059 0.033 0.000 1.276 82 L HN 1.128 nan 8.230 nan 0.000 0.403 83 G N 2.666 111.458 108.800 -0.013 0.000 2.562 83 G HA2 0.439 4.375 3.960 -0.039 0.000 0.275 83 G HA3 0.439 4.375 3.960 -0.039 0.000 0.275 83 G C 0.688 175.623 174.900 0.058 0.000 1.196 83 G CA -0.166 44.919 45.100 -0.025 0.000 0.908 83 G HN 0.577 nan 8.290 nan 0.000 0.524 84 V N 0.677 120.607 119.914 0.027 0.000 2.407 84 V HA 0.047 4.144 4.120 -0.039 0.000 0.248 84 V C 1.877 178.087 176.094 0.193 0.000 1.055 84 V CA 2.184 64.542 62.300 0.096 0.000 1.049 84 V CB -0.488 31.348 31.823 0.023 0.000 0.662 84 V HN 0.852 nan 8.190 nan 0.000 0.455 85 A N 0.215 123.085 122.820 0.083 0.000 3.030 85 A HA 0.549 4.846 4.320 -0.039 0.000 0.335 85 A C -1.594 175.981 177.584 -0.015 0.000 1.089 85 A CA -0.935 51.135 52.037 0.055 0.000 0.807 85 A CB 0.497 19.526 19.000 0.048 0.000 1.099 85 A HN 0.283 nan 8.150 nan 0.000 0.474 86 P HA -0.036 nan 4.420 nan 0.000 0.230 86 P C 0.780 178.037 177.300 -0.072 0.000 1.158 86 P CA 1.023 64.066 63.100 -0.094 0.000 0.769 86 P CB 0.402 32.005 31.700 -0.161 0.000 0.807 87 S N -0.957 114.706 115.700 -0.062 0.000 2.554 87 S HA 0.362 4.808 4.470 -0.039 0.000 0.226 87 S C 1.015 175.611 174.600 -0.007 0.000 0.980 87 S CA -0.411 57.767 58.200 -0.037 0.000 0.939 87 S CB -0.054 63.123 63.200 -0.038 0.000 0.832 87 S HN 0.197 nan 8.310 nan 0.000 0.486 88 A N 2.014 124.836 122.820 0.004 0.000 2.466 88 A HA 0.226 4.523 4.320 -0.039 0.000 0.238 88 A C 0.166 177.770 177.584 0.034 0.000 1.074 88 A CA -0.076 51.984 52.037 0.039 0.000 0.774 88 A CB 0.165 19.196 19.000 0.051 0.000 1.015 88 A HN 0.436 nan 8.150 nan 0.000 0.498 89 E N 1.311 121.558 120.200 0.078 0.000 2.105 89 E HA 0.311 4.637 4.350 -0.039 0.000 0.285 89 E C -1.000 175.610 176.600 0.017 0.000 1.055 89 E CA -0.059 56.361 56.400 0.034 0.000 0.843 89 E CB 0.708 30.503 29.700 0.158 0.000 1.067 89 E HN 0.496 nan 8.360 nan 0.000 0.398 90 L N 4.029 125.173 121.223 -0.133 0.000 2.305 90 L HA 0.300 4.617 4.340 -0.039 0.000 0.281 90 L C -0.762 175.932 176.870 -0.293 0.000 1.085 90 L CA -0.451 54.334 54.840 -0.090 0.000 0.813 90 L CB 0.294 42.307 42.059 -0.077 0.000 1.157 90 L HN 0.510 nan 8.230 nan 0.000 0.436 91 Y N 1.572 121.920 120.300 0.079 0.000 2.350 91 Y HA 0.492 5.018 4.550 -0.040 0.000 0.338 91 Y C 0.308 176.221 175.900 0.021 0.000 0.961 91 Y CA -0.820 57.335 58.100 0.091 0.000 1.100 91 Y CB 1.931 40.535 38.460 0.240 0.000 1.179 91 Y HN 0.565 nan 8.280 nan 0.000 0.454 92 A N 3.434 126.290 122.820 0.061 0.000 2.310 92 A HA 0.595 4.891 4.320 -0.039 0.000 0.300 92 A C -0.885 176.640 177.584 -0.100 0.000 1.269 92 A CA -0.445 51.581 52.037 -0.018 0.000 0.909 92 A CB -0.260 18.709 19.000 -0.052 0.000 1.144 92 A HN 0.532 nan 8.150 nan 0.000 0.540 93 V N 4.285 124.154 119.914 -0.074 0.000 2.304 93 V HA 0.219 4.316 4.120 -0.039 0.000 0.278 93 V C 0.336 176.417 176.094 -0.021 0.000 1.018 93 V CA -0.580 61.643 62.300 -0.130 0.000 0.814 93 V CB 0.992 32.785 31.823 -0.050 0.000 1.021 93 V HN 0.886 nan 8.190 nan 0.000 0.440 94 K N 3.816 124.178 120.400 -0.062 0.000 2.292 94 K HA 0.323 4.620 4.320 -0.039 0.000 0.290 94 K C 0.642 177.274 176.600 0.054 0.000 1.083 94 K CA -0.145 56.129 56.287 -0.021 0.000 0.918 94 K CB 0.930 33.384 32.500 -0.076 0.000 1.089 94 K HN 0.629 nan 8.250 nan 0.000 0.473 95 V N 2.504 122.466 119.914 0.080 0.000 3.556 95 V HA 0.314 4.410 4.120 -0.039 0.000 0.287 95 V C -0.071 176.061 176.094 0.063 0.000 1.422 95 V CA -0.341 62.022 62.300 0.105 0.000 1.038 95 V CB -0.236 31.648 31.823 0.101 0.000 0.850 95 V HN 0.461 nan 8.190 nan 0.000 0.437 96 L N 1.262 122.510 121.223 0.043 0.000 2.354 96 L HA 0.894 5.210 4.340 -0.039 0.000 0.269 96 L C 0.850 177.726 176.870 0.010 0.000 1.005 96 L CA -0.328 54.527 54.840 0.024 0.000 0.819 96 L CB 1.655 43.726 42.059 0.020 0.000 1.311 96 L HN 0.214 nan 8.230 nan 0.000 0.423 97 G N 0.212 109.013 108.800 0.002 0.000 2.563 97 G HA2 0.407 4.343 3.960 -0.039 0.000 0.283 97 G HA3 0.407 4.343 3.960 -0.039 0.000 0.283 97 G C 0.894 175.786 174.900 -0.012 0.000 1.309 97 G CA 0.165 45.261 45.100 -0.006 0.000 1.022 97 G HN 0.795 nan 8.290 nan 0.000 0.501 98 A N -0.583 122.228 122.820 -0.015 0.000 2.019 98 A HA -0.031 4.266 4.320 -0.039 0.000 0.219 98 A C 2.510 180.084 177.584 -0.017 0.000 1.164 98 A CA 2.378 54.405 52.037 -0.017 0.000 0.644 98 A CB -0.661 18.329 19.000 -0.016 0.000 0.805 98 A HN 1.122 nan 8.150 nan 0.000 0.449 99 S N -1.922 113.767 115.700 -0.018 0.000 2.555 99 S HA 0.319 4.766 4.470 -0.039 0.000 0.230 99 S C 1.498 176.075 174.600 -0.038 0.000 0.978 99 S CA 1.070 59.256 58.200 -0.023 0.000 0.934 99 S CB -0.391 62.798 63.200 -0.019 0.000 0.766 99 S HN 1.884 nan 8.310 nan 0.000 0.533 100 G N 1.082 109.855 108.800 -0.044 0.000 2.176 100 G HA2 -0.258 3.678 3.960 -0.039 0.000 0.253 100 G HA3 -0.258 3.678 3.960 -0.039 0.000 0.253 100 G C 0.133 174.994 174.900 -0.064 0.000 0.979 100 G CA 0.181 45.232 45.100 -0.081 0.000 0.641 100 G HN 1.278 nan 8.290 nan 0.000 0.530 101 S N -0.650 115.029 115.700 -0.035 0.000 2.651 101 S HA 0.942 5.389 4.470 -0.039 0.000 0.291 101 S C 0.412 175.009 174.600 -0.005 0.000 1.141 101 S CA 0.348 58.535 58.200 -0.021 0.000 1.027 101 S CB 2.726 65.917 63.200 -0.015 0.000 1.043 101 S HN 1.788 nan 8.310 nan 0.000 0.530 102 G N 0.214 109.017 108.800 0.006 0.000 2.782 102 G HA2 0.684 4.621 3.960 -0.039 0.000 0.304 102 G HA3 0.684 4.621 3.960 -0.039 0.000 0.304 102 G C -0.999 173.912 174.900 0.020 0.000 1.315 102 G CA -0.373 44.738 45.100 0.018 0.000 0.791 102 G HN 1.350 nan 8.290 nan 0.000 0.519 103 S N -1.460 114.256 115.700 0.025 0.000 2.638 103 S HA 0.534 4.981 4.470 -0.039 0.000 0.302 103 S C 1.311 175.925 174.600 0.023 0.000 1.096 103 S CA 0.090 58.302 58.200 0.021 0.000 0.953 103 S CB 1.376 64.588 63.200 0.020 0.000 1.107 103 S HN 1.689 nan 8.310 nan 0.000 0.503 104 V N -0.312 119.614 119.914 0.020 0.000 2.515 104 V HA -0.111 3.986 4.120 -0.039 0.000 0.250 104 V C 2.336 178.436 176.094 0.010 0.000 1.058 104 V CA 2.027 64.340 62.300 0.022 0.000 1.064 104 V CB -1.902 29.933 31.823 0.020 0.000 0.675 104 V HN 1.017 nan 8.190 nan 0.000 0.461 105 S N 2.518 118.222 115.700 0.007 0.000 2.382 105 S HA -0.203 4.244 4.470 -0.039 0.000 0.228 105 S C 2.078 176.674 174.600 -0.007 0.000 1.027 105 S CA 1.675 59.874 58.200 -0.001 0.000 0.991 105 S CB -1.036 62.169 63.200 0.009 0.000 0.823 105 S HN 0.929 nan 8.310 nan 0.000 0.469 106 S N 2.220 117.932 115.700 0.020 0.000 2.387 106 S HA 0.124 4.571 4.470 -0.039 0.000 0.226 106 S C 1.861 176.456 174.600 -0.008 0.000 1.026 106 S CA 0.800 59.025 58.200 0.042 0.000 0.972 106 S CB -0.840 62.416 63.200 0.093 0.000 0.814 106 S HN 0.536 nan 8.310 nan 0.000 0.477 107 I N 2.405 122.977 120.570 0.005 0.000 2.252 107 I HA -0.118 4.028 4.170 -0.039 0.000 0.245 107 I C 3.015 179.111 176.117 -0.035 0.000 1.102 107 I CA 1.146 62.449 61.300 0.005 0.000 1.385 107 I CB -0.589 37.432 38.000 0.036 0.000 1.064 107 I HN 0.388 nan 8.210 nan 0.000 0.414 108 A N 0.136 122.930 122.820 -0.043 0.000 1.930 108 A HA -0.236 4.061 4.320 -0.039 0.000 0.217 108 A C 2.263 179.761 177.584 -0.143 0.000 1.175 108 A CA 1.440 53.441 52.037 -0.061 0.000 0.627 108 A CB -0.559 18.416 19.000 -0.042 0.000 0.815 108 A HN 0.457 nan 8.150 nan 0.000 0.443 109 Q N -0.751 118.902 119.800 -0.245 0.000 2.124 109 Q HA -0.103 4.214 4.340 -0.039 0.000 0.202 109 Q C 2.191 177.724 176.000 -0.777 0.000 0.977 109 Q CA 1.142 56.640 55.803 -0.510 0.000 0.850 109 Q CB -0.417 27.916 28.738 -0.676 0.000 0.901 109 Q HN 0.694 nan 8.270 nan 0.000 0.429 110 G N 0.832 109.273 108.800 -0.599 0.000 2.418 110 G HA2 -0.227 3.710 3.960 -0.039 0.000 0.217 110 G HA3 -0.227 3.710 3.960 -0.039 0.000 0.217 110 G C 1.376 176.263 174.900 -0.022 0.000 1.158 110 G CA 0.499 45.431 45.100 -0.281 0.000 0.771 110 G HN 0.179 nan 8.290 nan 0.000 0.545 111 L N 0.177 121.379 121.223 -0.035 0.000 2.093 111 L HA -0.034 4.283 4.340 -0.039 0.000 0.208 111 L C 2.941 179.817 176.870 0.010 0.000 1.085 111 L CA 0.933 55.785 54.840 0.020 0.000 0.755 111 L CB -0.230 41.835 42.059 0.010 0.000 0.904 111 L HN 0.135 nan 8.230 nan 0.000 0.435 112 E N -0.810 119.365 120.200 -0.041 0.000 2.106 112 E HA -0.264 4.063 4.350 -0.039 0.000 0.192 112 E C 1.794 178.397 176.600 0.006 0.000 0.984 112 E CA 1.249 57.628 56.400 -0.036 0.000 0.806 112 E CB -0.332 29.330 29.700 -0.064 0.000 0.750 112 E HN 0.582 nan 8.360 nan 0.000 0.458 113 W N 1.793 123.012 121.300 -0.136 0.000 2.355 113 W HA -0.179 4.458 4.660 -0.038 0.000 0.309 113 W C 2.428 178.928 176.519 -0.033 0.000 1.206 113 W CA 2.424 59.751 57.345 -0.029 0.000 1.284 113 W CB -0.259 29.267 29.460 0.110 0.000 1.145 113 W HN 0.061 nan 8.180 nan 0.000 0.502 114 A N 0.712 123.680 122.820 0.246 0.000 1.908 114 A HA -0.107 4.190 4.320 -0.039 0.000 0.218 114 A C 2.208 179.706 177.584 -0.144 0.000 1.181 114 A CA 2.158 54.237 52.037 0.071 0.000 0.627 114 A CB -1.726 17.370 19.000 0.159 0.000 0.818 114 A HN 0.450 nan 8.150 nan 0.000 0.445 115 G N -0.503 108.242 108.800 -0.092 0.000 2.402 115 G HA2 -0.229 3.708 3.960 -0.039 0.000 0.216 115 G HA3 -0.229 3.708 3.960 -0.039 0.000 0.216 115 G C 1.384 176.181 174.900 -0.172 0.000 1.162 115 G CA 0.915 45.950 45.100 -0.108 0.000 0.777 115 G HN 0.518 nan 8.290 nan 0.000 0.539 116 N N 0.827 119.399 118.700 -0.213 0.000 2.457 116 N HA -0.014 4.702 4.740 -0.039 0.000 0.180 116 N C 1.071 176.359 175.510 -0.370 0.000 1.050 116 N CA 0.367 53.271 53.050 -0.243 0.000 0.906 116 N CB -0.009 38.355 38.487 -0.205 0.000 0.968 116 N HN 0.280 nan 8.380 nan 0.000 0.445 117 N N -0.047 118.312 118.700 -0.567 0.000 2.234 117 N HA 0.083 4.800 4.740 -0.039 0.000 0.227 117 N C 0.296 175.492 175.510 -0.524 0.000 1.151 117 N CA 0.104 52.746 53.050 -0.680 0.000 0.865 117 N CB 1.034 38.730 38.487 -1.318 0.000 1.066 117 N HN 0.100 nan 8.380 nan 0.000 0.515 118 G N 1.789 110.364 108.800 -0.375 0.000 2.273 118 G HA2 -0.261 3.676 3.960 -0.039 0.000 0.280 118 G HA3 -0.261 3.676 3.960 -0.039 0.000 0.280 118 G C 0.279 174.912 174.900 -0.445 0.000 1.047 118 G CA 0.032 44.937 45.100 -0.324 0.000 0.869 118 G HN 0.130 nan 8.290 nan 0.000 0.502 119 M N -0.080 119.293 119.600 -0.378 0.000 2.238 119 M HA 0.260 4.717 4.480 -0.039 0.000 0.347 119 M C 1.477 177.618 176.300 -0.265 0.000 1.173 119 M CA -0.031 55.078 55.300 -0.319 0.000 1.147 119 M CB 0.333 32.857 32.600 -0.126 0.000 1.547 119 M HN 0.283 nan 8.290 nan 0.000 0.455 120 H N 1.084 120.163 119.070 0.016 0.000 2.431 120 H HA 0.246 4.778 4.556 -0.040 0.000 0.295 120 H C -0.037 175.324 175.328 0.054 0.000 1.038 120 H CA 0.780 56.849 56.048 0.035 0.000 1.360 120 H CB 0.507 30.297 29.762 0.046 0.000 1.433 120 H HN 0.314 nan 8.280 nan 0.000 0.536 121 V N 0.465 120.480 119.914 0.168 0.000 2.709 121 V HA 0.650 4.746 4.120 -0.039 0.000 0.308 121 V C -0.502 175.663 176.094 0.118 0.000 1.062 121 V CA -1.049 61.333 62.300 0.136 0.000 0.901 121 V CB 1.969 33.875 31.823 0.139 0.000 1.003 121 V HN 0.325 nan 8.190 nan 0.000 0.425 122 A N 3.205 126.089 122.820 0.107 0.000 2.319 122 A HA 0.726 5.023 4.320 -0.039 0.000 0.310 122 A C -0.574 177.072 177.584 0.103 0.000 1.152 122 A CA -0.593 51.511 52.037 0.112 0.000 0.783 122 A CB 0.713 19.776 19.000 0.105 0.000 1.184 122 A HN 0.887 nan 8.150 nan 0.000 0.474 123 N N 1.883 120.644 118.700 0.102 0.000 2.426 123 N HA 0.525 5.242 4.740 -0.039 0.000 0.257 123 N C -1.304 174.262 175.510 0.092 0.000 1.002 123 N CA -0.328 52.776 53.050 0.090 0.000 0.942 123 N CB 0.591 39.124 38.487 0.076 0.000 1.112 123 N HN 0.419 nan 8.380 nan 0.000 0.499 124 L N 3.094 124.373 121.223 0.093 0.000 2.426 124 L HA 0.318 4.635 4.340 -0.039 0.000 0.255 124 L C -0.080 176.854 176.870 0.106 0.000 1.080 124 L CA -0.080 54.818 54.840 0.097 0.000 0.960 124 L CB 0.942 43.057 42.059 0.093 0.000 1.326 124 L HN 0.539 nan 8.230 nan 0.000 0.441 125 S N 4.052 119.828 115.700 0.127 0.000 4.120 125 S HA 0.566 5.012 4.470 -0.039 0.000 0.196 125 S C -0.230 174.493 174.600 0.203 0.000 1.447 125 S CA -0.350 57.953 58.200 0.171 0.000 0.939 125 S CB -0.706 62.599 63.200 0.176 0.000 1.496 125 S HN 0.401 nan 8.310 nan 0.000 0.460 126 L N -1.741 119.555 121.223 0.123 0.000 2.892 126 L HA 1.058 5.374 4.340 -0.039 0.000 0.269 126 L C -0.429 176.478 176.870 0.062 0.000 1.058 126 L CA -0.884 54.002 54.840 0.078 0.000 0.923 126 L CB 0.875 42.978 42.059 0.074 0.000 1.518 126 L HN 0.157 nan 8.230 nan 0.000 0.402 127 G N -0.898 107.931 108.800 0.047 0.000 2.677 127 G HA2 0.622 4.559 3.960 -0.039 0.000 0.291 127 G HA3 0.622 4.559 3.960 -0.039 0.000 0.291 127 G C -2.041 172.896 174.900 0.062 0.000 1.435 127 G CA -0.201 44.930 45.100 0.051 0.000 0.826 127 G HN 0.799 nan 8.290 nan 0.000 0.491 128 S N -0.012 115.747 115.700 0.098 0.000 2.526 128 S HA 0.732 5.179 4.470 -0.039 0.000 0.293 128 S C -1.585 173.100 174.600 0.142 0.000 1.092 128 S CA -1.583 56.675 58.200 0.097 0.000 0.980 128 S CB 2.395 65.655 63.200 0.100 0.000 1.048 128 S HN 0.354 nan 8.310 nan 0.000 0.483 129 P HA 0.083 nan 4.420 nan 0.000 0.225 129 P C -0.125 177.264 177.300 0.148 0.000 1.156 129 P CA 0.340 63.503 63.100 0.106 0.000 0.787 129 P CB 0.110 31.840 31.700 0.050 0.000 0.802 130 S N 0.916 116.651 115.700 0.059 0.000 2.536 130 S HA 0.505 4.952 4.470 -0.039 0.000 0.298 130 S C -2.676 171.657 174.600 -0.444 0.000 1.083 130 S CA -1.565 56.576 58.200 -0.099 0.000 0.995 130 S CB 1.559 64.717 63.200 -0.069 0.000 1.058 130 S HN 0.024 nan 8.310 nan 0.000 0.488 131 P HA 0.142 nan 4.420 nan 0.000 0.268 131 P C -0.750 176.359 177.300 -0.318 0.000 1.208 131 P CA -0.080 62.406 63.100 -1.023 0.000 0.777 131 P CB 0.611 31.870 31.700 -0.734 0.000 0.875 132 S N 0.641 116.287 115.700 -0.089 0.000 2.720 132 S HA 0.486 4.932 4.470 -0.039 0.000 0.278 132 S C 0.982 175.590 174.600 0.013 0.000 1.172 132 S CA -0.152 58.041 58.200 -0.011 0.000 1.019 132 S CB 0.677 63.890 63.200 0.021 0.000 1.049 132 S HN 0.444 nan 8.310 nan 0.000 0.483 133 A N 3.944 126.742 122.820 -0.037 0.000 1.940 133 A HA -0.025 4.271 4.320 -0.039 0.000 0.219 133 A C 2.023 179.560 177.584 -0.079 0.000 1.176 133 A CA 2.523 54.513 52.037 -0.078 0.000 0.631 133 A CB -1.364 17.600 19.000 -0.059 0.000 0.814 133 A HN 0.813 nan 8.150 nan 0.000 0.446 134 T N 0.555 115.084 114.554 -0.041 0.000 2.684 134 T HA -0.120 4.207 4.350 -0.039 0.000 0.267 134 T C 1.815 176.498 174.700 -0.027 0.000 1.036 134 T CA 1.501 63.581 62.100 -0.033 0.000 1.148 134 T CB -0.403 68.455 68.868 -0.017 0.000 0.863 134 T HN 0.387 nan 8.240 nan 0.000 0.436 135 L N 0.601 121.831 121.223 0.013 0.000 2.017 135 L HA -0.123 4.193 4.340 -0.039 0.000 0.208 135 L C 2.839 179.704 176.870 -0.008 0.000 1.073 135 L CA 1.599 56.479 54.840 0.066 0.000 0.745 135 L CB -0.546 41.641 42.059 0.212 0.000 0.894 135 L HN 0.368 nan 8.230 nan 0.000 0.432 136 E N 0.069 120.139 120.200 -0.217 0.000 2.058 136 E HA -0.320 4.006 4.350 -0.039 0.000 0.194 136 E C 2.214 178.663 176.600 -0.252 0.000 0.997 136 E CA 1.554 57.621 56.400 -0.554 0.000 0.801 136 E CB -0.031 29.096 29.700 -0.956 0.000 0.746 136 E HN 0.437 nan 8.360 nan 0.000 0.450 137 Q N -0.216 119.483 119.800 -0.169 0.000 2.124 137 Q HA -0.171 4.146 4.340 -0.039 0.000 0.202 137 Q C 1.993 177.953 176.000 -0.067 0.000 0.977 137 Q CA 1.467 57.207 55.803 -0.104 0.000 0.850 137 Q CB -0.154 28.536 28.738 -0.080 0.000 0.901 137 Q HN 0.343 nan 8.270 nan 0.000 0.429 138 A N -0.192 122.598 122.820 -0.050 0.000 1.929 138 A HA -0.070 4.227 4.320 -0.039 0.000 0.216 138 A C 2.173 179.751 177.584 -0.011 0.000 1.176 138 A CA 1.138 53.158 52.037 -0.028 0.000 0.628 138 A CB -0.512 18.476 19.000 -0.020 0.000 0.816 138 A HN 0.291 nan 8.150 nan 0.000 0.444 139 V N 1.097 121.013 119.914 0.002 0.000 2.343 139 V HA -0.257 3.839 4.120 -0.039 0.000 0.247 139 V C 2.272 178.371 176.094 0.008 0.000 1.051 139 V CA 2.183 64.501 62.300 0.030 0.000 1.036 139 V CB -0.922 30.947 31.823 0.076 0.000 0.654 139 V HN 0.546 nan 8.190 nan 0.000 0.451 140 N N -0.232 118.453 118.700 -0.024 0.000 2.166 140 N HA -0.134 4.582 4.740 -0.039 0.000 0.186 140 N C 2.132 177.631 175.510 -0.019 0.000 1.019 140 N CA 1.700 54.734 53.050 -0.026 0.000 0.856 140 N CB -0.462 37.994 38.487 -0.050 0.000 0.993 140 N HN 0.444 nan 8.380 nan 0.000 0.426 141 S N 0.350 116.035 115.700 -0.024 0.000 2.355 141 S HA 0.001 4.448 4.470 -0.039 0.000 0.222 141 S C 1.963 176.552 174.600 -0.017 0.000 1.031 141 S CA 1.240 59.425 58.200 -0.024 0.000 0.993 141 S CB -0.269 62.914 63.200 -0.029 0.000 0.859 141 S HN 0.372 nan 8.310 nan 0.000 0.453 142 A N 0.407 123.222 122.820 -0.010 0.000 1.933 142 A HA -0.038 4.258 4.320 -0.039 0.000 0.218 142 A C 2.339 179.926 177.584 0.006 0.000 1.175 142 A CA 2.178 54.213 52.037 -0.003 0.000 0.628 142 A CB -1.441 17.567 19.000 0.013 0.000 0.814 142 A HN 0.591 nan 8.150 nan 0.000 0.444 143 T N 0.006 114.567 114.554 0.012 0.000 2.777 143 T HA -0.097 4.229 4.350 -0.039 0.000 0.266 143 T C 2.234 176.940 174.700 0.010 0.000 1.040 143 T CA 1.666 63.778 62.100 0.019 0.000 1.141 143 T CB -0.300 68.581 68.868 0.023 0.000 0.868 143 T HN 0.485 nan 8.240 nan 0.000 0.444 144 S N 1.009 116.709 115.700 -0.000 0.000 2.399 144 S HA -0.043 4.404 4.470 -0.039 0.000 0.231 144 S C 2.037 176.633 174.600 -0.007 0.000 1.022 144 S CA 0.865 59.062 58.200 -0.005 0.000 0.983 144 S CB -0.181 63.012 63.200 -0.012 0.000 0.803 144 S HN 0.419 nan 8.310 nan 0.000 0.480 145 R N 0.056 120.549 120.500 -0.012 0.000 2.276 145 R HA 0.080 4.396 4.340 -0.039 0.000 0.203 145 R C 1.516 177.810 176.300 -0.010 0.000 1.017 145 R CA 0.713 56.800 56.100 -0.021 0.000 1.010 145 R CB 0.020 30.296 30.300 -0.039 0.000 0.900 145 R HN 0.524 nan 8.270 nan 0.000 0.469 146 G N -0.009 108.796 108.800 0.008 0.000 2.205 146 G HA2 -0.189 3.748 3.960 -0.039 0.000 0.180 146 G HA3 -0.189 3.748 3.960 -0.039 0.000 0.180 146 G C 0.008 174.940 174.900 0.052 0.000 1.004 146 G CA -0.401 44.719 45.100 0.033 0.000 0.670 146 G HN 0.070 nan 8.290 nan 0.000 0.496 147 V N 1.722 121.657 119.914 0.035 0.000 2.583 147 V HA 0.600 4.696 4.120 -0.039 0.000 0.287 147 V C 0.636 176.771 176.094 0.068 0.000 1.051 147 V CA -0.527 61.803 62.300 0.050 0.000 1.010 147 V CB 1.648 33.488 31.823 0.029 0.000 0.988 147 V HN 0.438 nan 8.190 nan 0.000 0.478 148 L N 6.764 128.041 121.223 0.090 0.000 2.260 148 L HA 0.464 4.780 4.340 -0.039 0.000 0.289 148 L C -0.199 176.724 176.870 0.087 0.000 1.057 148 L CA 0.355 55.249 54.840 0.089 0.000 0.811 148 L CB 1.146 43.267 42.059 0.104 0.000 1.184 148 L HN 0.431 nan 8.230 nan 0.000 0.429 149 V N 6.373 126.335 119.914 0.080 0.000 2.432 149 V HA 0.423 4.520 4.120 -0.039 0.000 0.275 149 V C -0.064 176.080 176.094 0.085 0.000 1.043 149 V CA -0.500 61.850 62.300 0.083 0.000 0.925 149 V CB 1.419 33.291 31.823 0.082 0.000 0.985 149 V HN 0.552 nan 8.190 nan 0.000 0.466 150 V N 4.270 124.235 119.914 0.086 0.000 2.495 150 V HA 0.903 5.000 4.120 -0.039 0.000 0.298 150 V C 0.164 176.307 176.094 0.082 0.000 1.031 150 V CA -0.377 61.972 62.300 0.082 0.000 0.871 150 V CB 1.569 33.443 31.823 0.084 0.000 0.988 150 V HN 1.017 nan 8.190 nan 0.000 0.432 151 A N 3.422 126.287 122.820 0.074 0.000 2.515 151 A HA 0.939 5.236 4.320 -0.039 0.000 0.298 151 A C -0.194 177.428 177.584 0.063 0.000 1.059 151 A CA -0.349 51.731 52.037 0.071 0.000 0.698 151 A CB 1.667 20.706 19.000 0.065 0.000 1.289 151 A HN 1.407 nan 8.150 nan 0.000 0.404 152 A N 0.893 123.756 122.820 0.072 0.000 2.440 152 A HA 0.489 4.786 4.320 -0.039 0.000 0.251 152 A C 1.395 179.006 177.584 0.045 0.000 1.089 152 A CA 0.349 52.432 52.037 0.077 0.000 0.779 152 A CB -0.076 18.986 19.000 0.103 0.000 1.022 152 A HN 1.990 nan 8.150 nan 0.000 0.492 153 S N 2.222 117.949 115.700 0.045 0.000 2.423 153 S HA 0.376 4.822 4.470 -0.039 0.000 0.231 153 S C 1.071 175.676 174.600 0.008 0.000 1.014 153 S CA 0.730 58.932 58.200 0.005 0.000 0.965 153 S CB -0.726 62.485 63.200 0.018 0.000 0.785 153 S HN 2.662 nan 8.310 nan 0.000 0.495 154 G N 0.790 109.627 108.800 0.062 0.000 2.515 154 G HA2 -0.078 3.859 3.960 -0.039 0.000 0.686 154 G HA3 -0.078 3.859 3.960 -0.039 0.000 0.686 154 G C -0.645 174.330 174.900 0.126 0.000 1.274 154 G CA -0.492 44.647 45.100 0.064 0.000 0.874 154 G HN 0.322 nan 8.290 nan 0.000 0.631 155 N N -0.206 118.562 118.700 0.112 0.000 2.328 155 N HA 0.239 4.955 4.740 -0.039 0.000 0.247 155 N C 1.787 177.383 175.510 0.144 0.000 1.165 155 N CA 0.290 53.447 53.050 0.177 0.000 0.873 155 N CB 0.754 39.258 38.487 0.028 0.000 1.125 155 N HN 0.668 nan 8.380 nan 0.000 0.513 156 S N -0.379 115.378 115.700 0.095 0.000 2.527 156 S HA 0.144 4.591 4.470 -0.039 0.000 0.222 156 S C 1.774 176.425 174.600 0.084 0.000 0.985 156 S CA 0.554 58.794 58.200 0.067 0.000 0.921 156 S CB -0.029 63.185 63.200 0.024 0.000 0.772 156 S HN 0.398 nan 8.310 nan 0.000 0.529 157 G N 0.848 109.718 108.800 0.117 0.000 2.179 157 G HA2 -0.157 3.779 3.960 -0.039 0.000 0.260 157 G HA3 -0.157 3.779 3.960 -0.039 0.000 0.260 157 G C 0.317 175.260 174.900 0.071 0.000 0.977 157 G CA 0.127 45.300 45.100 0.120 0.000 0.641 157 G HN 1.275 nan 8.290 nan 0.000 0.533 158 A N -0.033 122.768 122.820 -0.032 0.000 2.313 158 A HA 0.693 4.989 4.320 -0.039 0.000 0.261 158 A C 1.531 178.812 177.584 -0.504 0.000 1.090 158 A CA 0.904 52.845 52.037 -0.159 0.000 0.807 158 A CB 0.592 19.516 19.000 -0.127 0.000 1.055 158 A HN 1.551 nan 8.150 nan 0.000 0.492 159 G N -0.014 108.390 108.800 -0.660 0.000 3.332 159 G HA2 0.391 4.328 3.960 -0.039 0.000 0.242 159 G HA3 0.391 4.328 3.960 -0.039 0.000 0.242 159 G C 0.434 174.976 174.900 -0.596 0.000 1.276 159 G CA 0.752 45.178 45.100 -1.122 0.000 0.988 159 G HN 1.157 nan 8.290 nan 0.000 0.517 166 S N 0.828 116.366 115.700 -0.271 0.000 2.641 166 S HA 0.539 4.985 4.470 -0.039 0.000 0.261 166 S C -0.993 173.300 174.600 -0.512 0.000 1.257 166 S CA -0.114 57.910 58.200 -0.293 0.000 0.983 166 S CB 0.322 63.471 63.200 -0.086 0.000 0.990 166 S HN 0.450 nan 8.310 nan 0.000 0.572 167 Y N 1.374 121.592 120.300 -0.136 0.000 2.361 167 Y HA 0.341 4.867 4.550 -0.039 0.000 0.332 167 Y C -1.370 174.494 175.900 -0.060 0.000 1.101 167 Y CA -1.977 56.003 58.100 -0.200 0.000 1.137 167 Y CB 1.019 39.358 38.460 -0.203 0.000 1.207 167 Y HN 0.457 nan 8.280 nan 0.000 0.463 168 P HA 0.028 nan 4.420 nan 0.000 0.249 168 P C 0.734 178.023 177.300 -0.019 0.000 1.229 168 P CA 0.738 63.922 63.100 0.141 0.000 0.788 168 P CB 0.206 32.094 31.700 0.312 0.000 1.072 169 A N 1.137 123.903 122.820 -0.091 0.000 1.986 169 A HA -0.193 4.104 4.320 -0.039 0.000 0.220 169 A C 2.451 179.937 177.584 -0.164 0.000 1.171 169 A CA 1.262 53.246 52.037 -0.088 0.000 0.640 169 A CB -1.247 17.702 19.000 -0.084 0.000 0.811 169 A HN 0.094 nan 8.150 nan 0.000 0.451 170 R N -1.845 118.414 120.500 -0.402 0.000 2.148 170 R HA -0.073 4.244 4.340 -0.039 0.000 0.227 170 R C -0.254 175.935 176.300 -0.185 0.000 1.103 170 R CA 0.342 56.194 56.100 -0.413 0.000 0.983 170 R CB -0.193 29.630 30.300 -0.795 0.000 0.874 170 R HN 0.523 nan 8.270 nan 0.000 0.451 171 Y N -0.573 119.740 120.300 0.020 0.000 2.357 171 Y HA 0.065 4.592 4.550 -0.038 0.000 0.340 171 Y C 1.400 177.321 175.900 0.035 0.000 1.260 171 Y CA -0.276 57.861 58.100 0.062 0.000 1.425 171 Y CB 0.435 38.951 38.460 0.093 0.000 1.326 171 Y HN -0.002 nan 8.280 nan 0.000 0.580 172 A N 1.636 124.589 122.820 0.221 0.000 1.933 172 A HA -0.196 4.101 4.320 -0.039 0.000 0.218 172 A C 1.700 179.342 177.584 0.096 0.000 1.175 172 A CA 1.748 53.856 52.037 0.118 0.000 0.628 172 A CB -0.418 18.634 19.000 0.087 0.000 0.814 172 A HN 0.784 nan 8.150 nan 0.000 0.444 173 N N -0.019 118.744 118.700 0.104 0.000 2.383 173 N HA 0.238 4.955 4.740 -0.039 0.000 0.192 173 N C 0.053 175.618 175.510 0.091 0.000 1.141 173 N CA 0.771 53.868 53.050 0.078 0.000 0.851 173 N CB 0.038 38.557 38.487 0.054 0.000 0.976 173 N HN 0.465 nan 8.380 nan 0.000 0.465 174 A N 0.419 123.307 122.820 0.114 0.000 2.305 174 A HA 0.502 4.799 4.320 -0.039 0.000 0.322 174 A C 0.004 177.633 177.584 0.075 0.000 1.187 174 A CA -0.570 51.528 52.037 0.101 0.000 0.825 174 A CB 0.851 19.923 19.000 0.121 0.000 1.164 174 A HN 0.226 nan 8.150 nan 0.000 0.498 175 M N 3.393 123.034 119.600 0.070 0.000 2.108 175 M HA 0.491 4.948 4.480 -0.039 0.000 0.347 175 M C 0.143 176.475 176.300 0.054 0.000 1.326 175 M CA -0.176 55.161 55.300 0.061 0.000 1.126 175 M CB 0.312 32.952 32.600 0.067 0.000 1.606 175 M HN 0.776 nan 8.290 nan 0.000 0.462 176 A N 5.482 128.325 122.820 0.039 0.000 2.320 176 A HA 0.591 4.887 4.320 -0.039 0.000 0.287 176 A C -0.759 176.849 177.584 0.041 0.000 1.181 176 A CA -0.569 51.484 52.037 0.026 0.000 0.831 176 A CB 0.408 19.405 19.000 -0.005 0.000 1.102 176 A HN 0.674 nan 8.150 nan 0.000 0.513 177 V N 3.006 122.951 119.914 0.052 0.000 2.409 177 V HA 0.645 4.741 4.120 -0.039 0.000 0.291 177 V C 0.910 177.048 176.094 0.074 0.000 1.020 177 V CA -0.043 62.297 62.300 0.067 0.000 0.848 177 V CB 1.370 33.242 31.823 0.082 0.000 0.990 177 V HN 1.132 nan 8.190 nan 0.000 0.430 178 G N 2.746 111.589 108.800 0.071 0.000 2.531 178 G HA2 0.774 4.711 3.960 -0.039 0.000 0.313 178 G HA3 0.774 4.711 3.960 -0.039 0.000 0.313 178 G C -0.644 174.303 174.900 0.080 0.000 1.238 178 G CA -0.298 44.845 45.100 0.072 0.000 0.994 178 G HN 1.087 nan 8.290 nan 0.000 0.493 179 A N -0.207 122.648 122.820 0.058 0.000 2.355 179 A HA 0.828 5.124 4.320 -0.039 0.000 0.317 179 A C 0.238 177.825 177.584 0.006 0.000 1.094 179 A CA -0.269 51.805 52.037 0.063 0.000 0.764 179 A CB 1.315 20.404 19.000 0.148 0.000 1.230 179 A HN 1.254 nan 8.150 nan 0.000 0.448 180 T N -0.583 114.011 114.554 0.067 0.000 2.950 180 T HA 0.711 5.037 4.350 -0.039 0.000 0.288 180 T C -0.357 174.449 174.700 0.177 0.000 1.035 180 T CA -0.450 61.709 62.100 0.099 0.000 1.028 180 T CB 1.452 70.396 68.868 0.127 0.000 1.109 180 T HN 0.708 nan 8.240 nan 0.000 0.514 181 D N 0.236 120.718 120.400 0.137 0.000 2.564 181 D HA 0.261 4.878 4.640 -0.039 0.000 0.273 181 D C 0.966 177.292 176.300 0.044 0.000 1.192 181 D CA -0.778 53.303 54.000 0.135 0.000 1.080 181 D CB 0.259 41.065 40.800 0.009 0.000 1.160 181 D HN 0.428 nan 8.370 nan 0.000 0.607 182 Q N -0.953 118.646 119.800 -0.334 0.000 2.364 182 Q HA 0.082 4.398 4.340 -0.039 0.000 0.207 182 Q C 0.787 176.649 176.000 -0.230 0.000 0.970 182 Q CA 0.862 56.304 55.803 -0.601 0.000 0.888 182 Q CB -0.229 28.028 28.738 -0.803 0.000 0.951 182 Q HN 0.357 nan 8.270 nan 0.000 0.469 183 N N 0.472 119.096 118.700 -0.127 0.000 2.336 183 N HA 0.009 4.725 4.740 -0.039 0.000 0.189 183 N C -0.395 175.093 175.510 -0.038 0.000 1.113 183 N CA 0.165 53.171 53.050 -0.074 0.000 0.858 183 N CB 0.373 38.822 38.487 -0.063 0.000 0.970 183 N HN 0.160 nan 8.380 nan 0.000 0.471 184 N N 0.920 119.618 118.700 -0.003 0.000 2.776 184 N HA -0.153 4.564 4.740 -0.039 0.000 0.249 184 N C -0.975 174.529 175.510 -0.009 0.000 1.111 184 N CA 0.589 53.641 53.050 0.002 0.000 0.711 184 N CB -1.545 36.917 38.487 -0.041 0.000 1.065 184 N HN 0.342 nan 8.380 nan 0.000 0.556 185 N N 0.602 119.325 118.700 0.039 0.000 2.472 185 N HA 0.199 4.916 4.740 -0.039 0.000 0.289 185 N C 0.446 176.049 175.510 0.156 0.000 1.156 185 N CA -0.488 52.629 53.050 0.112 0.000 0.940 185 N CB 1.200 39.713 38.487 0.044 0.000 1.200 185 N HN 0.176 nan 8.380 nan 0.000 0.511 186 R N 0.833 121.453 120.500 0.200 0.000 2.484 186 R HA 0.179 4.495 4.340 -0.039 0.000 0.293 186 R C -0.188 176.020 176.300 -0.154 0.000 1.023 186 R CA -0.333 55.740 56.100 -0.046 0.000 1.037 186 R CB 0.166 30.247 30.300 -0.365 0.000 0.951 186 R HN 0.618 nan 8.270 nan 0.000 0.418 187 A N 3.318 125.983 122.820 -0.258 0.000 2.498 187 A HA 0.039 4.335 4.320 -0.039 0.000 0.239 187 A C 1.362 178.628 177.584 -0.530 0.000 1.068 187 A CA 0.366 52.113 52.037 -0.483 0.000 0.766 187 A CB 0.391 18.812 19.000 -0.964 0.000 1.003 187 A HN 1.016 nan 8.150 nan 0.000 0.497 188 S N 1.751 117.241 115.700 -0.350 0.000 2.400 188 S HA -0.227 4.220 4.470 -0.039 0.000 0.232 188 S C 1.321 175.874 174.600 -0.079 0.000 1.025 188 S CA 1.777 59.885 58.200 -0.153 0.000 0.993 188 S CB -0.846 62.341 63.200 -0.022 0.000 0.808 188 S HN 1.062 nan 8.310 nan 0.000 0.478 189 F N 1.805 121.783 119.950 0.048 0.000 2.661 189 F HA 0.407 4.939 4.527 0.008 0.000 0.298 189 F C 1.091 176.928 175.800 0.062 0.000 1.137 189 F CA -0.110 57.921 58.000 0.051 0.000 1.454 189 F CB -0.738 38.289 39.000 0.045 0.000 1.103 189 F HN 0.122 nan 8.300 nan 0.000 0.577 190 S N 1.704 117.320 115.700 -0.140 0.000 2.465 190 S HA 0.095 4.541 4.470 -0.039 0.000 0.280 190 S C 0.071 174.745 174.600 0.124 0.000 1.232 190 S CA -0.519 57.694 58.200 0.022 0.000 1.066 190 S CB 0.048 63.161 63.200 -0.145 0.000 0.929 190 S HN 0.457 nan 8.310 nan 0.000 0.494 191 Q N 2.880 122.754 119.800 0.123 0.000 2.392 191 Q HA 0.337 4.654 4.340 -0.039 0.000 0.262 191 Q C -0.505 175.550 176.000 0.092 0.000 1.003 191 Q CA 0.230 56.064 55.803 0.052 0.000 0.888 191 Q CB 0.564 29.286 28.738 -0.028 0.000 1.260 191 Q HN 0.818 nan 8.270 nan 0.000 0.435 192 Y N -1.282 118.971 120.300 -0.079 0.000 2.818 192 Y HA 0.855 5.379 4.550 -0.043 0.000 0.322 192 Y C 0.159 176.008 175.900 -0.085 0.000 1.323 192 Y CA -0.467 57.575 58.100 -0.098 0.000 1.090 192 Y CB 0.789 39.162 38.460 -0.144 0.000 1.328 192 Y HN 0.778 nan 8.280 nan 0.000 0.482 193 G N -0.089 108.754 108.800 0.073 0.000 2.318 193 G HA2 0.415 4.352 3.960 -0.039 0.000 0.367 193 G HA3 0.415 4.352 3.960 -0.039 0.000 0.367 193 G C -1.024 173.867 174.900 -0.016 0.000 1.260 193 G CA -0.453 44.628 45.100 -0.032 0.000 1.055 193 G HN 1.534 nan 8.290 nan 0.000 0.484 194 A N -0.358 122.437 122.820 -0.041 0.000 2.546 194 A HA 0.609 4.905 4.320 -0.039 0.000 0.243 194 A C 1.929 179.485 177.584 -0.046 0.000 1.063 194 A CA 2.513 54.532 52.037 -0.029 0.000 0.757 194 A CB -0.367 18.616 19.000 -0.030 0.000 0.991 194 A HN 2.930 nan 8.150 nan 0.000 0.503 195 G N 0.880 109.666 108.800 -0.022 0.000 2.234 195 G HA2 -0.136 3.801 3.960 -0.039 0.000 0.235 195 G HA3 -0.136 3.801 3.960 -0.039 0.000 0.235 195 G C 0.170 175.060 174.900 -0.017 0.000 0.997 195 G CA 0.181 45.265 45.100 -0.027 0.000 0.623 195 G HN 1.503 nan 8.290 nan 0.000 0.514 196 L N 1.952 123.171 121.223 -0.007 0.000 2.455 196 L HA 0.487 4.804 4.340 -0.039 0.000 0.272 196 L C 0.880 177.768 176.870 0.029 0.000 1.174 196 L CA 0.838 55.685 54.840 0.013 0.000 0.869 196 L CB 0.643 42.720 42.059 0.030 0.000 1.130 196 L HN 0.204 nan 8.230 nan 0.000 0.474 197 D N 4.501 124.922 120.400 0.036 0.000 2.525 197 D HA 0.247 4.864 4.640 -0.039 0.000 0.248 197 D C 0.158 176.488 176.300 0.051 0.000 1.000 197 D CA 0.696 54.721 54.000 0.042 0.000 0.923 197 D CB 1.103 41.929 40.800 0.043 0.000 1.101 197 D HN 0.455 nan 8.370 nan 0.000 0.493 198 I N 0.309 120.914 120.570 0.058 0.000 3.021 198 I HA 0.179 4.326 4.170 -0.039 0.000 0.305 198 I C -1.860 174.301 176.117 0.073 0.000 1.434 198 I CA -0.860 60.478 61.300 0.063 0.000 0.969 198 I CB 2.368 40.400 38.000 0.053 0.000 1.328 198 I HN -0.220 nan 8.210 nan 0.000 0.486 199 V N 1.738 121.698 119.914 0.077 0.000 3.102 199 V HA 1.085 5.182 4.120 -0.039 0.000 0.312 199 V C -0.717 175.402 176.094 0.041 0.000 1.135 199 V CA -0.177 62.170 62.300 0.079 0.000 1.022 199 V CB 1.339 33.245 31.823 0.137 0.000 1.056 199 V HN 1.130 nan 8.190 nan 0.000 0.436 200 A N 1.797 124.627 122.820 0.017 0.000 2.610 200 A HA 0.950 5.247 4.320 -0.039 0.000 0.291 200 A C -3.327 174.167 177.584 -0.151 0.000 1.086 200 A CA -1.672 50.317 52.037 -0.080 0.000 0.677 200 A CB 1.459 20.432 19.000 -0.046 0.000 1.278 200 A HN 0.704 nan 8.150 nan 0.000 0.414 201 P HA 0.234 nan 4.420 nan 0.000 0.261 201 P C 0.688 177.880 177.300 -0.181 0.000 1.183 201 P CA 1.175 64.028 63.100 -0.412 0.000 0.761 201 P CB 0.619 31.642 31.700 -1.128 0.000 0.785 202 G N 1.863 110.740 108.800 0.128 0.000 4.385 202 G HA2 0.278 4.214 3.960 -0.039 0.000 0.283 202 G HA3 0.278 4.214 3.960 -0.039 0.000 0.283 202 G C -0.617 174.535 174.900 0.419 0.000 1.020 202 G CA 0.065 45.326 45.100 0.268 0.000 0.790 202 G HN 0.395 nan 8.290 nan 0.000 0.420 203 V N 0.866 121.063 119.914 0.472 0.000 2.487 203 V HA 0.344 4.441 4.120 -0.039 0.000 0.298 203 V C 0.065 176.466 176.094 0.512 0.000 1.028 203 V CA -0.885 61.696 62.300 0.469 0.000 0.860 203 V CB 1.018 33.071 31.823 0.383 0.000 0.991 203 V HN 0.572 nan 8.190 nan 0.000 0.427 204 N N 1.909 120.820 118.700 0.353 0.000 2.696 204 N HA -0.142 4.574 4.740 -0.039 0.000 0.256 204 N C -0.487 175.273 175.510 0.415 0.000 1.031 204 N CA -0.022 53.221 53.050 0.323 0.000 0.730 204 N CB -0.578 38.071 38.487 0.270 0.000 0.894 204 N HN 0.424 nan 8.380 nan 0.000 0.544 205 V N 1.064 121.172 119.914 0.324 0.000 2.368 205 V HA 0.106 4.202 4.120 -0.039 0.000 0.266 205 V C 0.658 176.923 176.094 0.285 0.000 1.045 205 V CA -0.204 62.251 62.300 0.258 0.000 0.899 205 V CB 1.414 33.395 31.823 0.264 0.000 1.006 205 V HN 0.317 nan 8.190 nan 0.000 0.470 206 Q N 3.672 123.581 119.800 0.181 0.000 2.288 206 Q HA 0.564 4.881 4.340 -0.039 0.000 0.254 206 Q C -0.233 175.750 176.000 -0.028 0.000 0.932 206 Q CA 0.117 56.005 55.803 0.142 0.000 0.902 206 Q CB 1.206 30.013 28.738 0.115 0.000 1.203 206 Q HN 0.808 nan 8.270 nan 0.000 0.415 207 S N 1.378 116.998 115.700 -0.133 0.000 2.703 207 S HA 0.409 4.856 4.470 -0.039 0.000 0.273 207 S C -1.197 173.371 174.600 -0.054 0.000 1.178 207 S CA -0.294 57.726 58.200 -0.300 0.000 0.838 207 S CB 1.001 63.662 63.200 -0.899 0.000 1.178 207 S HN 0.789 nan 8.310 nan 0.000 0.494 208 T N 0.661 115.131 114.554 -0.140 0.000 2.932 208 T HA 0.473 4.800 4.350 -0.039 0.000 0.312 208 T C -0.830 173.856 174.700 -0.023 0.000 1.071 208 T CA 0.241 62.158 62.100 -0.305 0.000 1.128 208 T CB 0.229 68.715 68.868 -0.637 0.000 0.984 208 T HN 0.523 nan 8.240 nan 0.000 0.549 209 Y N 1.584 121.768 120.300 -0.193 0.000 2.562 209 Y HA 0.473 5.008 4.550 -0.024 0.000 0.345 209 Y C -2.646 173.279 175.900 0.042 0.000 1.045 209 Y CA -2.498 55.595 58.100 -0.012 0.000 1.028 209 Y CB 2.173 40.657 38.460 0.040 0.000 1.297 209 Y HN 0.518 nan 8.280 nan 0.000 0.463 210 P HA 0.182 nan 4.420 nan 0.000 0.267 210 P C -0.032 177.269 177.300 0.001 0.000 1.201 210 P CA 2.135 65.183 63.100 -0.086 0.000 0.775 210 P CB 0.492 32.083 31.700 -0.180 0.000 0.854 211 G N 1.141 109.923 108.800 -0.030 0.000 2.149 211 G HA2 -0.259 3.677 3.960 -0.039 0.000 0.235 211 G HA3 -0.259 3.677 3.960 -0.039 0.000 0.235 211 G C 0.324 175.165 174.900 -0.098 0.000 1.018 211 G CA 0.141 45.217 45.100 -0.039 0.000 0.728 211 G HN 0.568 nan 8.290 nan 0.000 0.508 212 S N -1.619 113.949 115.700 -0.219 0.000 3.631 212 S HA -0.169 4.278 4.470 -0.039 0.000 0.366 212 S C 0.683 175.067 174.600 -0.361 0.000 0.993 212 S CA 2.266 60.142 58.200 -0.540 0.000 1.167 212 S CB -1.434 61.537 63.200 -0.381 0.000 0.909 212 S HN 1.895 nan 8.310 nan 0.000 0.478 213 T N -1.163 113.280 114.554 -0.185 0.000 2.604 213 T HA 0.795 5.122 4.350 -0.039 0.000 0.267 213 T C -1.671 172.740 174.700 -0.482 0.000 0.923 213 T CA -0.495 61.483 62.100 -0.205 0.000 1.077 213 T CB 0.925 69.807 68.868 0.024 0.000 1.392 213 T HN 0.195 nan 8.240 nan 0.000 0.531 214 Y N -0.527 119.892 120.300 0.199 0.000 2.553 214 Y HA 0.750 5.273 4.550 -0.045 0.000 0.347 214 Y C -0.015 175.910 175.900 0.042 0.000 1.019 214 Y CA -0.888 57.293 58.100 0.136 0.000 1.032 214 Y CB 2.358 40.869 38.460 0.084 0.000 1.284 214 Y HN 0.880 nan 8.280 nan 0.000 0.466 215 A N 0.691 123.589 122.820 0.131 0.000 2.594 215 A HA 0.810 5.106 4.320 -0.039 0.000 0.295 215 A C -1.434 176.228 177.584 0.130 0.000 1.071 215 A CA -0.823 51.171 52.037 -0.072 0.000 0.685 215 A CB 1.462 20.042 19.000 -0.699 0.000 1.285 215 A HN 0.508 nan 8.150 nan 0.000 0.405 216 S N 0.318 116.055 115.700 0.062 0.000 2.451 216 S HA 0.747 5.193 4.470 -0.039 0.000 0.301 216 S C -0.854 173.760 174.600 0.024 0.000 1.116 216 S CA -0.280 58.003 58.200 0.137 0.000 1.093 216 S CB 0.680 63.949 63.200 0.116 0.000 1.017 216 S HN 0.510 nan 8.310 nan 0.000 0.482 217 L N 3.188 124.426 121.223 0.024 0.000 2.359 217 L HA 0.619 4.936 4.340 -0.039 0.000 0.256 217 L C -0.537 176.347 176.870 0.023 0.000 1.026 217 L CA -0.599 54.182 54.840 -0.099 0.000 0.828 217 L CB 1.748 43.567 42.059 -0.401 0.000 1.406 217 L HN 0.477 nan 8.230 nan 0.000 0.413 218 N N 0.359 119.044 118.700 -0.025 0.000 2.269 218 N HA 0.876 5.593 4.740 -0.039 0.000 0.304 218 N C -0.566 174.859 175.510 -0.141 0.000 1.072 218 N CA -0.388 52.661 53.050 -0.003 0.000 0.802 218 N CB 2.421 40.859 38.487 -0.081 0.000 1.348 218 N HN 0.794 nan 8.380 nan 0.000 0.484 219 G N -1.084 107.701 108.800 -0.026 0.000 2.347 219 G HA2 0.032 3.968 3.960 -0.039 0.000 0.303 219 G HA3 0.032 3.968 3.960 -0.039 0.000 0.303 219 G C 0.467 175.542 174.900 0.292 0.000 1.481 219 G CA -0.102 44.962 45.100 -0.061 0.000 0.914 219 G HN 0.426 nan 8.290 nan 0.000 0.638 220 T N -1.773 112.980 114.554 0.333 0.000 2.962 220 T HA -0.029 4.298 4.350 -0.039 0.000 0.270 220 T C 2.291 177.106 174.700 0.193 0.000 1.088 220 T CA 2.251 64.511 62.100 0.267 0.000 1.127 220 T CB -0.131 68.869 68.868 0.219 0.000 0.883 220 T HN 0.516 nan 8.240 nan 0.000 0.493 221 S N 1.268 117.077 115.700 0.182 0.000 2.442 221 S HA 0.040 4.487 4.470 -0.039 0.000 0.236 221 S C 1.705 176.384 174.600 0.132 0.000 1.007 221 S CA 1.114 59.425 58.200 0.184 0.000 0.965 221 S CB -0.387 63.010 63.200 0.328 0.000 0.773 221 S HN 0.371 nan 8.310 nan 0.000 0.504 222 M N 0.778 120.475 119.600 0.163 0.000 2.435 222 M HA 0.289 4.746 4.480 -0.039 0.000 0.265 222 M C 2.141 178.600 176.300 0.265 0.000 1.104 222 M CA 0.547 55.962 55.300 0.191 0.000 1.140 222 M CB -0.794 31.944 32.600 0.229 0.000 1.372 222 M HN 0.282 nan 8.290 nan 0.000 0.456 223 A N -0.553 122.413 122.820 0.242 0.000 1.897 223 A HA -0.102 4.194 4.320 -0.039 0.000 0.215 223 A C 2.253 179.970 177.584 0.223 0.000 1.181 223 A CA 2.050 54.225 52.037 0.231 0.000 0.620 223 A CB -1.211 17.877 19.000 0.148 0.000 0.821 223 A HN 0.423 nan 8.150 nan 0.000 0.443 224 T N 1.100 115.748 114.554 0.158 0.000 2.653 224 T HA -0.121 4.205 4.350 -0.039 0.000 0.268 224 T C -0.270 174.489 174.700 0.097 0.000 1.035 224 T CA 1.904 64.075 62.100 0.118 0.000 1.154 224 T CB -1.254 67.677 68.868 0.105 0.000 0.862 224 T HN 0.509 nan 8.240 nan 0.000 0.441 225 P HA -0.088 nan 4.420 nan 0.000 0.220 225 P C 0.763 178.033 177.300 -0.049 0.000 1.148 225 P CA 1.355 64.444 63.100 -0.018 0.000 0.803 225 P CB -0.178 31.474 31.700 -0.081 0.000 0.782 226 H N -0.565 118.503 119.070 -0.003 0.000 2.353 226 H HA -0.061 4.469 4.556 -0.044 0.000 0.300 226 H C 2.026 177.357 175.328 0.004 0.000 1.090 226 H CA 1.279 57.315 56.048 -0.020 0.000 1.327 226 H CB -0.915 28.816 29.762 -0.051 0.000 1.383 226 H HN -0.089 nan 8.280 nan 0.000 0.508 227 V N 0.463 120.460 119.914 0.139 0.000 2.379 227 V HA -0.175 3.921 4.120 -0.039 0.000 0.245 227 V C 2.553 178.697 176.094 0.083 0.000 1.044 227 V CA 1.378 63.737 62.300 0.098 0.000 1.036 227 V CB -0.904 30.974 31.823 0.092 0.000 0.664 227 V HN 0.564 nan 8.190 nan 0.000 0.453 228 A N 0.781 123.646 122.820 0.075 0.000 1.908 228 A HA -0.141 4.156 4.320 -0.039 0.000 0.218 228 A C 2.405 180.028 177.584 0.064 0.000 1.181 228 A CA 2.107 54.187 52.037 0.072 0.000 0.627 228 A CB -1.229 17.810 19.000 0.064 0.000 0.818 228 A HN 0.526 nan 8.150 nan 0.000 0.445 229 G N -0.744 108.083 108.800 0.044 0.000 2.418 229 G HA2 -0.098 3.839 3.960 -0.039 0.000 0.217 229 G HA3 -0.098 3.839 3.960 -0.039 0.000 0.217 229 G C 1.485 176.419 174.900 0.057 0.000 1.158 229 G CA 1.230 46.354 45.100 0.040 0.000 0.771 229 G HN 0.340 nan 8.290 nan 0.000 0.545 230 V N 1.497 121.448 119.914 0.061 0.000 2.515 230 V HA -0.064 4.033 4.120 -0.039 0.000 0.250 230 V C 3.284 179.422 176.094 0.073 0.000 1.058 230 V CA 1.721 64.058 62.300 0.061 0.000 1.064 230 V CB -0.664 31.194 31.823 0.057 0.000 0.675 230 V HN 0.467 nan 8.190 nan 0.000 0.461 231 A N 0.229 123.099 122.820 0.083 0.000 1.940 231 A HA -0.145 4.152 4.320 -0.039 0.000 0.219 231 A C 2.414 180.045 177.584 0.078 0.000 1.176 231 A CA 2.086 54.181 52.037 0.097 0.000 0.631 231 A CB -0.661 18.401 19.000 0.104 0.000 0.814 231 A HN 0.567 nan 8.150 nan 0.000 0.446 232 A N -0.293 122.569 122.820 0.070 0.000 1.930 232 A HA 0.032 4.329 4.320 -0.039 0.000 0.217 232 A C 2.129 179.730 177.584 0.028 0.000 1.175 232 A CA 1.347 53.417 52.037 0.055 0.000 0.627 232 A CB -0.530 18.510 19.000 0.067 0.000 0.815 232 A HN 0.480 nan 8.150 nan 0.000 0.443 233 L N -0.622 120.623 121.223 0.036 0.000 2.056 233 L HA -0.145 4.172 4.340 -0.039 0.000 0.207 233 L C 2.476 179.336 176.870 -0.017 0.000 1.078 233 L CA 0.997 55.851 54.840 0.022 0.000 0.749 233 L CB -0.685 41.401 42.059 0.044 0.000 0.901 233 L HN 0.223 nan 8.230 nan 0.000 0.433 234 V N 0.076 119.989 119.914 -0.002 0.000 2.343 234 V HA -0.264 3.832 4.120 -0.039 0.000 0.247 234 V C 2.591 178.597 176.094 -0.147 0.000 1.051 234 V CA 1.822 64.090 62.300 -0.054 0.000 1.036 234 V CB -0.477 31.394 31.823 0.081 0.000 0.654 234 V HN 0.362 nan 8.190 nan 0.000 0.451 235 K N 0.501 120.857 120.400 -0.073 0.000 2.103 235 K HA -0.226 4.070 4.320 -0.039 0.000 0.207 235 K C 2.224 178.727 176.600 -0.162 0.000 1.048 235 K CA 1.768 57.985 56.287 -0.117 0.000 0.930 235 K CB -0.458 31.981 32.500 -0.102 0.000 0.716 235 K HN 0.541 nan 8.250 nan 0.000 0.444 236 Q N 0.271 120.000 119.800 -0.118 0.000 2.084 236 Q HA -0.198 4.118 4.340 -0.039 0.000 0.202 236 Q C 2.018 177.932 176.000 -0.142 0.000 0.978 236 Q CA 1.818 57.556 55.803 -0.107 0.000 0.844 236 Q CB -0.128 28.574 28.738 -0.060 0.000 0.898 236 Q HN 0.338 nan 8.270 nan 0.000 0.426 237 K N 0.085 120.381 120.400 -0.174 0.000 2.097 237 K HA -0.121 4.175 4.320 -0.039 0.000 0.206 237 K C -0.239 176.162 176.600 -0.331 0.000 1.049 237 K CA 1.506 57.661 56.287 -0.220 0.000 0.933 237 K CB 0.145 32.508 32.500 -0.228 0.000 0.717 237 K HN 0.198 nan 8.250 nan 0.000 0.442 238 N N 1.047 119.466 118.700 -0.470 0.000 2.844 238 N HA 0.137 4.853 4.740 -0.039 0.000 0.268 238 N C -2.312 172.962 175.510 -0.392 0.000 1.574 238 N CA -1.238 51.400 53.050 -0.687 0.000 0.838 238 N CB 1.774 39.237 38.487 -1.708 0.000 1.177 238 N HN 0.099 nan 8.380 nan 0.000 0.495 239 P HA -0.165 nan 4.420 nan 0.000 0.222 239 P C 0.940 178.213 177.300 -0.046 0.000 1.147 239 P CA 1.175 64.197 63.100 -0.130 0.000 0.790 239 P CB 0.295 31.933 31.700 -0.102 0.000 0.780 240 S N -3.704 112.002 115.700 0.011 0.000 2.558 240 S HA 0.016 4.462 4.470 -0.039 0.000 0.217 240 S C 0.474 175.221 174.600 0.244 0.000 0.975 240 S CA -0.657 57.608 58.200 0.109 0.000 0.912 240 S CB -0.767 62.503 63.200 0.116 0.000 0.776 240 S HN -0.042 nan 8.310 nan 0.000 0.526 241 W N 4.160 125.433 121.300 -0.045 0.000 2.190 241 W HA 0.510 5.146 4.660 -0.040 0.000 0.330 241 W C 1.033 177.540 176.519 -0.021 0.000 1.299 241 W CA -1.376 55.947 57.345 -0.037 0.000 1.215 241 W CB 0.428 29.858 29.460 -0.050 0.000 1.147 241 W HN 0.306 nan 8.180 nan 0.000 0.563 242 S N 1.984 117.768 115.700 0.140 0.000 2.624 242 S HA 0.058 4.505 4.470 -0.039 0.000 0.263 242 S C 1.226 175.886 174.600 0.099 0.000 1.287 242 S CA -0.120 58.130 58.200 0.083 0.000 0.990 242 S CB 0.758 63.968 63.200 0.017 0.000 0.950 242 S HN 0.521 nan 8.310 nan 0.000 0.561 243 N N 1.170 119.920 118.700 0.084 0.000 2.094 243 N HA -0.160 4.557 4.740 -0.039 0.000 0.191 243 N C 1.414 176.964 175.510 0.066 0.000 1.023 243 N CA 1.799 54.902 53.050 0.088 0.000 0.857 243 N CB -1.491 37.041 38.487 0.075 0.000 1.013 243 N HN 0.413 nan 8.380 nan 0.000 0.426 244 V N 0.906 120.837 119.914 0.029 0.000 2.358 244 V HA -0.199 3.898 4.120 -0.039 0.000 0.246 244 V C 2.620 178.698 176.094 -0.028 0.000 1.047 244 V CA 1.719 64.021 62.300 0.004 0.000 1.035 244 V CB -0.848 30.965 31.823 -0.017 0.000 0.658 244 V HN 0.311 nan 8.190 nan 0.000 0.452 245 Q N -0.461 119.288 119.800 -0.085 0.000 2.084 245 Q HA -0.167 4.149 4.340 -0.039 0.000 0.202 245 Q C 2.271 178.233 176.000 -0.064 0.000 0.978 245 Q CA 1.836 57.493 55.803 -0.243 0.000 0.844 245 Q CB -0.239 28.173 28.738 -0.543 0.000 0.898 245 Q HN 0.591 nan 8.270 nan 0.000 0.426 246 I N 0.164 120.827 120.570 0.156 0.000 2.202 246 I HA -0.286 3.860 4.170 -0.039 0.000 0.242 246 I C 2.642 178.884 176.117 0.208 0.000 1.091 246 I CA 1.036 62.517 61.300 0.302 0.000 1.368 246 I CB -0.282 37.875 38.000 0.261 0.000 1.058 246 I HN 0.155 nan 8.210 nan 0.000 0.410 247 R N 1.449 122.024 120.500 0.126 0.000 2.083 247 R HA -0.215 4.102 4.340 -0.039 0.000 0.237 247 R C 1.970 178.322 176.300 0.087 0.000 1.137 247 R CA 2.417 58.575 56.100 0.096 0.000 0.951 247 R CB -0.374 29.967 30.300 0.068 0.000 0.851 247 R HN 0.450 nan 8.270 nan 0.000 0.434 248 N N -1.106 117.632 118.700 0.063 0.000 2.188 248 N HA -0.195 4.522 4.740 -0.039 0.000 0.184 248 N C 1.750 177.318 175.510 0.097 0.000 1.018 248 N CA 1.107 54.185 53.050 0.047 0.000 0.858 248 N CB -0.184 38.301 38.487 -0.003 0.000 0.989 248 N HN 0.299 nan 8.380 nan 0.000 0.426 249 H N 1.005 120.097 119.070 0.037 0.000 2.389 249 H HA 0.090 4.623 4.556 -0.039 0.000 0.299 249 H C 1.878 177.270 175.328 0.106 0.000 1.081 249 H CA 1.096 57.206 56.048 0.105 0.000 1.345 249 H CB -0.129 29.806 29.762 0.289 0.000 1.393 249 H HN 0.113 nan 8.280 nan 0.000 0.520 250 L N -0.018 121.279 121.223 0.124 0.000 2.046 250 L HA -0.180 4.136 4.340 -0.039 0.000 0.208 250 L C 2.382 179.250 176.870 -0.002 0.000 1.077 250 L CA 1.526 56.390 54.840 0.039 0.000 0.747 250 L CB -0.309 41.798 42.059 0.080 0.000 0.896 250 L HN 0.269 nan 8.230 nan 0.000 0.432 251 K N -0.208 120.204 120.400 0.020 0.000 2.057 251 K HA -0.106 4.191 4.320 -0.039 0.000 0.206 251 K C 1.866 178.458 176.600 -0.013 0.000 1.050 251 K CA 1.170 57.463 56.287 0.010 0.000 0.935 251 K CB -0.193 32.322 32.500 0.025 0.000 0.715 251 K HN 0.248 nan 8.250 nan 0.000 0.439 252 N N 0.480 119.166 118.700 -0.023 0.000 2.289 252 N HA -0.102 4.615 4.740 -0.039 0.000 0.184 252 N C 1.566 177.029 175.510 -0.079 0.000 1.016 252 N CA 1.644 54.673 53.050 -0.035 0.000 0.872 252 N CB -0.167 38.317 38.487 -0.005 0.000 0.973 252 N HN 0.359 nan 8.380 nan 0.000 0.433 253 T N -3.051 111.416 114.554 -0.146 0.000 3.069 253 T HA 0.513 4.839 4.350 -0.039 0.000 0.252 253 T C 0.635 175.283 174.700 -0.086 0.000 1.053 253 T CA -0.443 61.568 62.100 -0.148 0.000 0.964 253 T CB 0.157 68.856 68.868 -0.282 0.000 1.005 253 T HN 0.124 nan 8.240 nan 0.000 0.532 254 A N 1.658 124.443 122.820 -0.059 0.000 2.386 254 A HA 0.525 4.821 4.320 -0.039 0.000 0.248 254 A C 0.528 178.088 177.584 -0.039 0.000 1.082 254 A CA -0.345 51.669 52.037 -0.038 0.000 0.789 254 A CB -0.065 18.924 19.000 -0.018 0.000 1.025 254 A HN 0.370 nan 8.150 nan 0.000 0.490 255 T N 2.059 116.587 114.554 -0.042 0.000 2.737 255 T HA 0.429 4.756 4.350 -0.039 0.000 0.296 255 T C 0.870 175.529 174.700 -0.069 0.000 0.922 255 T CA 0.576 62.645 62.100 -0.052 0.000 1.079 255 T CB 0.520 69.356 68.868 -0.054 0.000 0.892 255 T HN 0.948 nan 8.240 nan 0.000 0.514 256 G N 2.326 111.087 108.800 -0.066 0.000 2.380 256 G HA2 0.341 4.277 3.960 -0.039 0.000 0.242 256 G HA3 0.341 4.277 3.960 -0.039 0.000 0.242 256 G C 0.525 175.334 174.900 -0.153 0.000 1.298 256 G CA -0.436 44.616 45.100 -0.080 0.000 0.878 256 G HN 0.826 nan 8.290 nan 0.000 0.542 257 L N 1.971 123.040 121.223 -0.257 0.000 2.858 257 L HA 0.412 4.728 4.340 -0.039 0.000 0.251 257 L C 1.284 177.836 176.870 -0.529 0.000 1.149 257 L CA 0.472 55.006 54.840 -0.509 0.000 0.955 257 L CB -0.156 41.354 42.059 -0.915 0.000 1.289 257 L HN 0.954 nan 8.230 nan 0.000 0.542 258 G N 0.339 109.024 108.800 -0.192 0.000 2.260 258 G HA2 -0.183 3.754 3.960 -0.039 0.000 0.250 258 G HA3 -0.183 3.754 3.960 -0.039 0.000 0.250 258 G C -1.173 173.811 174.900 0.141 0.000 1.340 258 G CA -0.781 44.325 45.100 0.011 0.000 1.056 258 G HN 0.099 nan 8.290 nan 0.000 0.471 259 N N 0.398 119.212 118.700 0.190 0.000 2.458 259 N HA 0.336 5.052 4.740 -0.039 0.000 0.258 259 N C 1.972 177.564 175.510 0.138 0.000 1.219 259 N CA 1.132 54.254 53.050 0.119 0.000 0.902 259 N CB 0.997 39.521 38.487 0.063 0.000 1.076 259 N HN 0.829 nan 8.380 nan 0.000 0.455 260 T N 0.020 114.627 114.554 0.089 0.000 2.962 260 T HA -0.145 4.181 4.350 -0.039 0.000 0.270 260 T C 1.516 176.252 174.700 0.059 0.000 1.088 260 T CA 0.845 62.996 62.100 0.084 0.000 1.127 260 T CB -0.304 68.598 68.868 0.058 0.000 0.883 260 T HN 0.604 nan 8.240 nan 0.000 0.493 261 N N 0.922 119.649 118.700 0.045 0.000 2.223 261 N HA -0.027 4.689 4.740 -0.039 0.000 0.185 261 N C 1.687 177.223 175.510 0.043 0.000 1.016 261 N CA 1.002 54.088 53.050 0.061 0.000 0.863 261 N CB -0.109 38.423 38.487 0.075 0.000 0.983 261 N HN 0.473 nan 8.380 nan 0.000 0.429 262 L N -1.203 119.942 121.223 -0.131 0.000 2.298 262 L HA 0.033 4.350 4.340 -0.039 0.000 0.209 262 L C 0.889 177.444 176.870 -0.525 0.000 1.084 262 L CA 0.471 55.026 54.840 -0.476 0.000 0.816 262 L CB 0.017 41.564 42.059 -0.854 0.000 0.967 262 L HN 0.106 nan 8.230 nan 0.000 0.460 263 Y N -0.739 119.544 120.300 -0.028 0.000 2.527 263 Y HA 0.419 4.945 4.550 -0.041 0.000 0.247 263 Y C 1.587 177.487 175.900 -0.000 0.000 1.138 263 Y CA -0.010 58.078 58.100 -0.021 0.000 1.228 263 Y CB 0.165 38.605 38.460 -0.034 0.000 1.252 263 Y HN 0.128 nan 8.280 nan 0.000 0.531 264 G N 0.678 109.550 108.800 0.119 0.000 2.596 264 G HA2 -0.367 3.569 3.960 -0.039 0.000 0.295 264 G HA3 -0.367 3.569 3.960 -0.039 0.000 0.295 264 G C 1.292 176.246 174.900 0.090 0.000 1.240 264 G CA 0.610 45.762 45.100 0.086 0.000 0.985 264 G HN 0.226 nan 8.290 nan 0.000 0.555 265 S N 1.592 117.330 115.700 0.063 0.000 2.561 265 S HA 0.412 4.859 4.470 -0.039 0.000 0.225 265 S C 1.293 175.911 174.600 0.030 0.000 0.977 265 S CA 1.617 59.841 58.200 0.040 0.000 0.926 265 S CB -0.533 62.682 63.200 0.024 0.000 0.769 265 S HN 2.362 nan 8.310 nan 0.000 0.533 266 G N 0.811 109.642 108.800 0.052 0.000 2.342 266 G HA2 -0.060 3.876 3.960 -0.039 0.000 0.220 266 G HA3 -0.060 3.876 3.960 -0.039 0.000 0.220 266 G C -1.224 173.682 174.900 0.011 0.000 1.243 266 G CA -0.752 44.353 45.100 0.007 0.000 1.083 266 G HN 0.277 nan 8.290 nan 0.000 0.500 267 L N 0.872 122.078 121.223 -0.028 0.000 2.313 267 L HA 0.647 4.964 4.340 -0.039 0.000 0.282 267 L C 1.144 178.004 176.870 -0.017 0.000 1.092 267 L CA -0.184 54.644 54.840 -0.019 0.000 0.831 267 L CB 1.106 43.142 42.059 -0.038 0.000 1.159 267 L HN 1.119 nan 8.230 nan 0.000 0.442 268 V N 6.319 126.230 119.914 -0.006 0.000 2.720 268 V HA 0.055 4.151 4.120 -0.039 0.000 0.307 268 V C -0.016 176.068 176.094 -0.016 0.000 1.071 268 V CA 0.257 62.555 62.300 -0.003 0.000 1.199 268 V CB 0.515 32.350 31.823 0.020 0.000 0.900 268 V HN 0.991 nan 8.190 nan 0.000 0.494 269 N N 4.859 123.547 118.700 -0.019 0.000 2.576 269 N HA 0.471 5.188 4.740 -0.039 0.000 0.269 269 N C 0.324 175.821 175.510 -0.021 0.000 1.058 269 N CA 0.113 53.147 53.050 -0.025 0.000 0.860 269 N CB 1.792 40.259 38.487 -0.033 0.000 1.249 269 N HN 0.674 nan 8.380 nan 0.000 0.525 270 A N 2.605 125.413 122.820 -0.019 0.000 2.014 270 A HA -0.079 4.217 4.320 -0.039 0.000 0.218 270 A C 1.740 179.313 177.584 -0.018 0.000 1.163 270 A CA 0.919 52.948 52.037 -0.014 0.000 0.652 270 A CB -0.222 18.760 19.000 -0.031 0.000 0.808 270 A HN 0.708 nan 8.150 nan 0.000 0.449 271 E N 0.672 120.856 120.200 -0.027 0.000 2.047 271 E HA -0.114 4.212 4.350 -0.039 0.000 0.191 271 E C 2.182 178.778 176.600 -0.007 0.000 0.987 271 E CA 1.322 57.709 56.400 -0.020 0.000 0.799 271 E CB -0.345 29.340 29.700 -0.024 0.000 0.752 271 E HN 0.431 nan 8.360 nan 0.000 0.449 272 A N 1.292 124.103 122.820 -0.016 0.000 1.930 272 A HA -0.011 4.286 4.320 -0.039 0.000 0.217 272 A C 2.397 179.969 177.584 -0.019 0.000 1.175 272 A CA 1.964 53.990 52.037 -0.019 0.000 0.627 272 A CB -0.660 18.315 19.000 -0.041 0.000 0.815 272 A HN 0.344 nan 8.150 nan 0.000 0.443 273 A N -0.474 122.328 122.820 -0.030 0.000 2.121 273 A HA 0.008 4.304 4.320 -0.039 0.000 0.218 273 A C 1.997 179.683 177.584 0.170 0.000 1.154 273 A CA 2.042 54.084 52.037 0.009 0.000 0.679 273 A CB -0.816 18.203 19.000 0.033 0.000 0.795 273 A HN 0.799 nan 8.150 nan 0.000 0.458 274 T N -3.735 110.868 114.554 0.081 0.000 3.129 274 T HA 0.320 4.647 4.350 -0.039 0.000 0.267 274 T C 0.659 175.380 174.700 0.035 0.000 1.018 274 T CA -0.455 61.674 62.100 0.048 0.000 0.903 274 T CB -0.071 68.804 68.868 0.011 0.000 1.067 274 T HN 0.390 nan 8.240 nan 0.000 0.549 275 R N 0.000 120.538 120.500 0.063 0.000 2.786 275 R HA 0.000 4.317 4.340 -0.039 0.000 0.208 275 R CA 0.000 56.129 56.100 0.048 0.000 0.921 275 R CB 0.000 30.330 30.300 0.051 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535