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 2zqy_1_B DATA FIRST_RESID 21 DATA SEQUENCE QKVILVGDGA VGSSYAYAMV LQGIAQEIGI VDIFKDKTKG DAIDLSNALP DATA SEQUENCE FTSXPKKIYS AEYSDAKDAD LVVITAGAPQ KPGETRLDLV NKNLKILKSI DATA SEQUENCE VDPIVDSGFN GIFLVAANPV DILTYATWKL SGFPKNRVVG SGTSLDTARF DATA SEQUENCE RQSIAEMVNV DARSVHAYIM GEHGDTEFPV WSHANIGGVT IAEWVKAHPE DATA SEQUENCE IKEDKLVKMF EDVRDAAYEI IKLKGATFYG IATALARISK AILNDENAVL DATA SEQUENCE PLSVYMDGQY GLNDIYIGTP AVINRNGIQN ILEIPLTDHE EESMQKSASQ DATA SEQUENCE LKKVLTDAF 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.038 176.000 0.063 0.000 1.003 21 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 21 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 22 K N 1.708 122.154 120.400 0.077 0.000 2.235 22 K HA 0.649 4.952 4.320 -0.029 0.000 0.266 22 K C -0.976 175.670 176.600 0.076 0.000 0.980 22 K CA -0.463 55.874 56.287 0.083 0.000 0.849 22 K CB 1.298 33.862 32.500 0.107 0.000 1.098 22 K HN 0.180 nan 8.250 nan 0.000 0.445 23 V N 5.328 125.270 119.914 0.047 0.000 2.581 23 V HA 0.437 4.540 4.120 -0.029 0.000 0.303 23 V C -0.325 175.761 176.094 -0.013 0.000 1.041 23 V CA -0.995 61.328 62.300 0.037 0.000 0.907 23 V CB 1.688 33.555 31.823 0.072 0.000 0.994 23 V HN 0.726 nan 8.190 nan 0.000 0.442 24 I N 4.992 125.532 120.570 -0.050 0.000 2.382 24 I HA 0.345 4.497 4.170 -0.029 0.000 0.285 24 I C -0.489 175.593 176.117 -0.059 0.000 1.007 24 I CA -0.494 60.755 61.300 -0.085 0.000 1.142 24 I CB 1.558 39.475 38.000 -0.139 0.000 1.289 24 I HN 0.461 nan 8.210 nan 0.000 0.453 25 L N 8.988 130.198 121.223 -0.021 0.000 2.290 25 L HA 0.460 4.783 4.340 -0.029 0.000 0.284 25 L C -0.637 176.228 176.870 -0.007 0.000 1.078 25 L CA 0.032 54.886 54.840 0.024 0.000 0.815 25 L CB 1.335 43.455 42.059 0.101 0.000 1.162 25 L HN 0.269 nan 8.230 nan 0.000 0.435 26 V N 5.302 125.216 119.914 0.001 0.000 2.326 26 V HA 0.809 4.912 4.120 -0.029 0.000 0.281 26 V C 0.326 176.434 176.094 0.023 0.000 1.015 26 V CA 0.064 62.381 62.300 0.029 0.000 0.823 26 V CB 0.634 32.514 31.823 0.094 0.000 1.009 26 V HN 1.085 nan 8.190 nan 0.000 0.436 27 G N 3.802 112.614 108.800 0.019 0.000 3.199 27 G HA2 -0.078 3.864 3.960 -0.029 0.000 0.680 27 G HA3 -0.078 3.864 3.960 -0.029 0.000 0.680 27 G C -0.562 174.344 174.900 0.011 0.000 1.197 27 G CA -0.408 44.704 45.100 0.020 0.000 1.143 27 G HN 0.743 nan 8.290 nan 0.000 0.492 28 D N 1.062 121.468 120.400 0.011 0.000 2.722 28 D HA 0.445 5.068 4.640 -0.029 0.000 0.239 28 D C 1.454 177.728 176.300 -0.044 0.000 1.249 28 D CA 0.975 54.972 54.000 -0.006 0.000 0.830 28 D CB -0.284 40.515 40.800 -0.002 0.000 1.025 28 D HN 0.697 nan 8.370 nan 0.000 0.486 29 G N -0.705 108.060 108.800 -0.058 0.000 2.494 29 G HA2 0.384 4.327 3.960 -0.029 0.000 0.270 29 G HA3 0.384 4.327 3.960 -0.029 0.000 0.270 29 G C 1.224 176.005 174.900 -0.197 0.000 1.423 29 G CA 0.061 45.087 45.100 -0.123 0.000 1.055 29 G HN 0.201 nan 8.290 nan 0.000 0.536 30 A N -1.529 121.087 122.820 -0.341 0.000 1.940 30 A HA -0.022 4.281 4.320 -0.029 0.000 0.219 30 A C 2.483 179.821 177.584 -0.411 0.000 1.176 30 A CA 2.250 53.895 52.037 -0.653 0.000 0.631 30 A CB -0.679 17.560 19.000 -1.270 0.000 0.814 30 A HN 0.442 nan 8.150 nan 0.000 0.446 31 V N -0.551 119.257 119.914 -0.176 0.000 2.346 31 V HA -0.070 4.033 4.120 -0.029 0.000 0.244 31 V C 2.820 178.951 176.094 0.063 0.000 1.037 31 V CA 1.744 64.047 62.300 0.006 0.000 1.029 31 V CB -1.349 30.488 31.823 0.025 0.000 0.663 31 V HN 0.590 nan 8.190 nan 0.000 0.454 32 G N -1.019 107.797 108.800 0.026 0.000 2.421 32 G HA2 -0.293 3.650 3.960 -0.029 0.000 0.216 32 G HA3 -0.293 3.650 3.960 -0.029 0.000 0.216 32 G C 1.950 176.940 174.900 0.149 0.000 1.171 32 G CA 1.304 46.461 45.100 0.095 0.000 0.775 32 G HN 0.455 nan 8.290 nan 0.000 0.543 33 S N 0.359 116.086 115.700 0.045 0.000 2.356 33 S HA -0.110 4.342 4.470 -0.029 0.000 0.223 33 S C 2.714 177.374 174.600 0.100 0.000 1.032 33 S CA 1.900 60.118 58.200 0.031 0.000 1.005 33 S CB -0.391 62.776 63.200 -0.055 0.000 0.867 33 S HN 0.329 nan 8.310 nan 0.000 0.449 34 S N 0.219 115.994 115.700 0.125 0.000 2.382 34 S HA -0.095 4.358 4.470 -0.029 0.000 0.228 34 S C 1.555 176.326 174.600 0.285 0.000 1.027 34 S CA 1.319 59.677 58.200 0.263 0.000 0.991 34 S CB -0.657 62.720 63.200 0.295 0.000 0.823 34 S HN 0.757 nan 8.310 nan 0.000 0.469 35 Y N 2.665 123.040 120.300 0.125 0.000 2.128 35 Y HA -0.169 4.364 4.550 -0.029 0.000 0.284 35 Y C 2.367 178.322 175.900 0.091 0.000 1.154 35 Y CA 1.030 59.188 58.100 0.096 0.000 1.149 35 Y CB -0.890 37.604 38.460 0.056 0.000 0.976 35 Y HN 0.192 nan 8.280 nan 0.000 0.505 36 A N -0.438 122.302 122.820 -0.133 0.000 1.930 36 A HA -0.210 4.093 4.320 -0.029 0.000 0.217 36 A C 2.150 179.698 177.584 -0.061 0.000 1.175 36 A CA 1.577 53.481 52.037 -0.221 0.000 0.627 36 A CB -1.544 17.431 19.000 -0.040 0.000 0.815 36 A HN 0.693 nan 8.150 nan 0.000 0.443 37 Y N 0.782 121.034 120.300 -0.079 0.000 2.181 37 Y HA -0.099 4.433 4.550 -0.029 0.000 0.288 37 Y C 2.680 178.553 175.900 -0.045 0.000 1.146 37 Y CA 0.875 58.957 58.100 -0.030 0.000 1.164 37 Y CB -0.850 37.631 38.460 0.035 0.000 0.982 37 Y HN 0.309 nan 8.280 nan 0.000 0.515 38 A N 0.100 122.887 122.820 -0.056 0.000 1.908 38 A HA -0.209 4.093 4.320 -0.029 0.000 0.218 38 A C 2.243 179.719 177.584 -0.180 0.000 1.181 38 A CA 2.035 53.986 52.037 -0.143 0.000 0.627 38 A CB -0.671 18.313 19.000 -0.026 0.000 0.818 38 A HN 0.457 nan 8.150 nan 0.000 0.445 39 M N -0.579 118.874 119.600 -0.245 0.000 2.159 39 M HA -0.092 4.371 4.480 -0.029 0.000 0.263 39 M C 2.206 178.422 176.300 -0.140 0.000 1.063 39 M CA 1.208 56.367 55.300 -0.235 0.000 1.110 39 M CB -1.221 31.150 32.600 -0.381 0.000 1.374 39 M HN 0.259 nan 8.290 nan 0.000 0.411 40 V N 0.564 120.409 119.914 -0.115 0.000 2.270 40 V HA -0.220 3.882 4.120 -0.029 0.000 0.245 40 V C 2.510 178.554 176.094 -0.083 0.000 1.043 40 V CA 1.344 63.611 62.300 -0.055 0.000 1.014 40 V CB -0.580 31.264 31.823 0.035 0.000 0.645 40 V HN 0.398 nan 8.190 nan 0.000 0.447 41 L N -0.589 120.521 121.223 -0.189 0.000 2.141 41 L HA -0.169 4.154 4.340 -0.029 0.000 0.209 41 L C 2.350 179.147 176.870 -0.122 0.000 1.094 41 L CA 1.423 56.145 54.840 -0.197 0.000 0.763 41 L CB -0.430 41.405 42.059 -0.373 0.000 0.908 41 L HN 0.410 nan 8.230 nan 0.000 0.437 42 Q N -0.420 119.311 119.800 -0.114 0.000 2.360 42 Q HA 0.112 4.435 4.340 -0.029 0.000 0.202 42 Q C 1.136 177.108 176.000 -0.047 0.000 0.915 42 Q CA 0.422 56.181 55.803 -0.073 0.000 0.943 42 Q CB 0.596 29.294 28.738 -0.067 0.000 1.064 42 Q HN 0.550 nan 8.270 nan 0.000 0.511 43 G N 1.766 110.538 108.800 -0.046 0.000 2.221 43 G HA2 -0.276 3.667 3.960 -0.029 0.000 0.265 43 G HA3 -0.276 3.667 3.960 -0.029 0.000 0.265 43 G C -0.035 174.852 174.900 -0.022 0.000 1.041 43 G CA 0.077 45.162 45.100 -0.026 0.000 0.807 43 G HN 0.313 nan 8.290 nan 0.000 0.502 44 I N 0.582 121.131 120.570 -0.035 0.000 2.353 44 I HA 0.575 4.728 4.170 -0.029 0.000 0.293 44 I C 0.906 177.011 176.117 -0.021 0.000 0.992 44 I CA 0.205 61.493 61.300 -0.021 0.000 1.268 44 I CB 1.426 39.414 38.000 -0.021 0.000 1.387 44 I HN 1.315 nan 8.210 nan 0.000 0.478 45 A N 5.134 127.956 122.820 0.003 0.000 2.477 45 A HA -0.151 4.152 4.320 -0.029 0.000 0.685 45 A C 0.234 177.824 177.584 0.012 0.000 0.171 45 A CA 0.187 52.231 52.037 0.013 0.000 0.050 45 A CB -0.610 18.394 19.000 0.007 0.000 3.966 45 A HN 0.794 nan 8.150 nan 0.000 0.547 46 Q N -0.316 119.499 119.800 0.025 0.000 2.353 46 Q HA 0.302 4.625 4.340 -0.029 0.000 0.240 46 Q C 0.491 176.519 176.000 0.046 0.000 0.868 46 Q CA 0.861 56.683 55.803 0.031 0.000 0.944 46 Q CB 1.109 29.868 28.738 0.036 0.000 1.104 46 Q HN 0.726 nan 8.270 nan 0.000 0.531 47 E N 0.924 121.154 120.200 0.050 0.000 2.278 47 E HA 0.440 4.773 4.350 -0.029 0.000 0.272 47 E C -1.582 175.020 176.600 0.004 0.000 0.890 47 E CA -0.332 56.115 56.400 0.077 0.000 0.770 47 E CB 1.598 31.386 29.700 0.148 0.000 1.212 47 E HN 0.052 nan 8.360 nan 0.000 0.415 48 I N 3.065 123.576 120.570 -0.098 0.000 2.447 48 I HA 0.439 4.591 4.170 -0.029 0.000 0.287 48 I C 0.080 175.877 176.117 -0.534 0.000 1.023 48 I CA -0.808 60.372 61.300 -0.200 0.000 1.083 48 I CB 2.103 40.022 38.000 -0.136 0.000 1.245 48 I HN 0.555 nan 8.210 nan 0.000 0.434 49 G N 7.313 115.801 108.800 -0.521 0.000 2.422 49 G HA2 0.693 4.636 3.960 -0.029 0.000 0.317 49 G HA3 0.693 4.636 3.960 -0.029 0.000 0.317 49 G C -0.630 174.087 174.900 -0.304 0.000 1.210 49 G CA -0.424 44.242 45.100 -0.724 0.000 0.930 49 G HN 0.495 nan 8.290 nan 0.000 0.468 50 I N 2.388 122.808 120.570 -0.251 0.000 2.315 50 I HA 0.295 4.448 4.170 -0.029 0.000 0.291 50 I C -0.332 175.727 176.117 -0.096 0.000 1.006 50 I CA -0.766 60.462 61.300 -0.120 0.000 1.265 50 I CB 1.695 39.643 38.000 -0.087 0.000 1.387 50 I HN -0.004 nan 8.210 nan 0.000 0.475 51 V N 5.600 125.459 119.914 -0.091 0.000 2.495 51 V HA 0.547 4.649 4.120 -0.029 0.000 0.298 51 V C -0.463 175.565 176.094 -0.109 0.000 1.031 51 V CA -0.419 61.793 62.300 -0.146 0.000 0.871 51 V CB 2.055 33.735 31.823 -0.238 0.000 0.988 51 V HN 0.738 nan 8.190 nan 0.000 0.432 52 D N 2.294 122.624 120.400 -0.116 0.000 2.663 52 D HA 0.349 4.972 4.640 -0.029 0.000 0.233 52 D C 0.834 177.084 176.300 -0.083 0.000 1.240 52 D CA -0.557 53.421 54.000 -0.037 0.000 0.774 52 D CB 2.334 43.168 40.800 0.056 0.000 1.443 52 D HN 0.315 nan 8.370 nan 0.000 0.441 53 I N 0.893 121.399 120.570 -0.107 0.000 2.145 53 I HA -0.245 3.908 4.170 -0.029 0.000 0.244 53 I C 0.918 176.809 176.117 -0.377 0.000 1.075 53 I CA 1.187 62.306 61.300 -0.302 0.000 1.332 53 I CB -0.263 37.433 38.000 -0.506 0.000 1.033 53 I HN 0.253 nan 8.210 nan 0.000 0.410 54 F N 2.342 122.265 119.950 -0.046 0.000 2.494 54 F HA 0.114 4.623 4.527 -0.029 0.000 0.351 54 F C 1.512 177.284 175.800 -0.047 0.000 1.205 54 F CA -0.075 57.900 58.000 -0.041 0.000 1.125 54 F CB -0.076 38.902 39.000 -0.038 0.000 1.268 54 F HN -0.129 nan 8.300 nan 0.000 0.593 55 K N 1.593 122.017 120.400 0.040 0.000 2.026 55 K HA -0.154 4.149 4.320 -0.029 0.000 0.208 55 K C 1.394 178.018 176.600 0.039 0.000 1.048 55 K CA 1.458 57.755 56.287 0.016 0.000 0.929 55 K CB -0.115 32.377 32.500 -0.014 0.000 0.713 55 K HN 0.538 nan 8.250 nan 0.000 0.439 56 D N 0.968 121.400 120.400 0.055 0.000 2.133 56 D HA -0.188 4.435 4.640 -0.029 0.000 0.195 56 D C 1.827 178.147 176.300 0.033 0.000 0.997 56 D CA 0.965 54.990 54.000 0.041 0.000 0.840 56 D CB -0.071 40.754 40.800 0.043 0.000 0.947 56 D HN 0.020 nan 8.370 nan 0.000 0.452 57 K N 0.630 121.058 120.400 0.048 0.000 2.044 57 K HA -0.143 4.160 4.320 -0.029 0.000 0.210 57 K C 2.080 178.682 176.600 0.004 0.000 1.049 57 K CA 1.944 58.239 56.287 0.012 0.000 0.927 57 K CB -0.810 31.693 32.500 0.005 0.000 0.713 57 K HN 0.367 nan 8.250 nan 0.000 0.443 58 T N -1.639 112.925 114.554 0.017 0.000 2.904 58 T HA -0.054 4.278 4.350 -0.029 0.000 0.267 58 T C 2.022 176.723 174.700 0.002 0.000 1.059 58 T CA 1.278 63.378 62.100 0.000 0.000 1.137 58 T CB 0.003 68.867 68.868 -0.006 0.000 0.879 58 T HN 0.254 nan 8.240 nan 0.000 0.467 59 K N 0.932 121.339 120.400 0.013 0.000 2.057 59 K HA 0.022 4.324 4.320 -0.029 0.000 0.206 59 K C 2.571 179.178 176.600 0.013 0.000 1.050 59 K CA 1.318 57.617 56.287 0.020 0.000 0.935 59 K CB -0.818 31.695 32.500 0.022 0.000 0.715 59 K HN 0.475 nan 8.250 nan 0.000 0.439 60 G N 0.725 109.527 108.800 0.004 0.000 2.404 60 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.215 60 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.215 60 G C 1.116 176.009 174.900 -0.012 0.000 1.174 60 G CA 1.044 46.141 45.100 -0.004 0.000 0.780 60 G HN 0.338 nan 8.290 nan 0.000 0.537 61 D N 0.710 121.099 120.400 -0.019 0.000 2.116 61 D HA -0.053 4.569 4.640 -0.029 0.000 0.193 61 D C 2.782 179.072 176.300 -0.016 0.000 0.998 61 D CA 1.446 55.429 54.000 -0.028 0.000 0.836 61 D CB -0.309 40.472 40.800 -0.032 0.000 0.951 61 D HN 0.250 nan 8.370 nan 0.000 0.449 62 A N -0.033 122.783 122.820 -0.007 0.000 1.908 62 A HA -0.164 4.139 4.320 -0.029 0.000 0.218 62 A C 2.372 179.969 177.584 0.021 0.000 1.181 62 A CA 1.336 53.376 52.037 0.005 0.000 0.627 62 A CB -0.770 18.242 19.000 0.021 0.000 0.818 62 A HN 0.333 nan 8.150 nan 0.000 0.445 63 I N -0.531 120.051 120.570 0.020 0.000 2.202 63 I HA -0.202 3.951 4.170 -0.029 0.000 0.242 63 I C 2.312 178.441 176.117 0.020 0.000 1.091 63 I CA 1.624 62.938 61.300 0.023 0.000 1.368 63 I CB -0.383 37.628 38.000 0.018 0.000 1.058 63 I HN 0.293 nan 8.210 nan 0.000 0.410 64 D N 1.227 121.630 120.400 0.006 0.000 2.097 64 D HA -0.157 4.466 4.640 -0.029 0.000 0.195 64 D C 2.263 178.570 176.300 0.013 0.000 0.989 64 D CA 1.519 55.518 54.000 -0.002 0.000 0.827 64 D CB -0.137 40.642 40.800 -0.035 0.000 0.966 64 D HN 0.210 nan 8.370 nan 0.000 0.456 65 L N 0.059 121.289 121.223 0.012 0.000 2.079 65 L HA -0.151 4.171 4.340 -0.029 0.000 0.210 65 L C 2.577 179.495 176.870 0.079 0.000 1.081 65 L CA 1.105 55.976 54.840 0.052 0.000 0.752 65 L CB -0.328 41.757 42.059 0.043 0.000 0.896 65 L HN -0.023 nan 8.230 nan 0.000 0.433 66 S N -0.542 115.192 115.700 0.056 0.000 2.447 66 S HA -0.134 4.319 4.470 -0.029 0.000 0.233 66 S C 1.532 176.171 174.600 0.065 0.000 1.006 66 S CA 1.001 59.236 58.200 0.057 0.000 0.957 66 S CB -0.467 62.762 63.200 0.047 0.000 0.773 66 S HN 0.499 nan 8.310 nan 0.000 0.507 67 N N 0.850 119.593 118.700 0.073 0.000 2.512 67 N HA 0.083 4.806 4.740 -0.029 0.000 0.183 67 N C 1.407 177.017 175.510 0.166 0.000 1.073 67 N CA 0.526 53.630 53.050 0.090 0.000 0.911 67 N CB -0.011 38.523 38.487 0.079 0.000 0.964 67 N HN 0.380 nan 8.380 nan 0.000 0.447 68 A N 0.224 123.161 122.820 0.195 0.000 2.195 68 A HA 0.157 4.460 4.320 -0.029 0.000 0.210 68 A C 1.887 179.644 177.584 0.288 0.000 1.165 68 A CA -0.056 52.177 52.037 0.327 0.000 0.806 68 A CB -0.071 19.122 19.000 0.320 0.000 0.847 68 A HN 0.142 nan 8.150 nan 0.000 0.482 69 L N 0.415 121.721 121.223 0.138 0.000 2.127 69 L HA -0.101 4.222 4.340 -0.029 0.000 0.211 69 L C -0.471 176.390 176.870 -0.015 0.000 1.089 69 L CA 1.239 56.117 54.840 0.064 0.000 0.757 69 L CB -1.183 40.897 42.059 0.034 0.000 0.899 69 L HN 0.291 nan 8.230 nan 0.000 0.434 70 P HA -0.164 nan 4.420 nan 0.000 0.228 70 P C 0.940 177.952 177.300 -0.480 0.000 1.151 70 P CA 1.416 64.301 63.100 -0.359 0.000 0.770 70 P CB -0.013 31.370 31.700 -0.528 0.000 0.786 71 F N -0.096 119.861 119.950 0.013 0.000 2.678 71 F HA 0.146 4.655 4.527 -0.029 0.000 0.305 71 F C 1.668 177.464 175.800 -0.005 0.000 1.090 71 F CA 0.212 58.215 58.000 0.006 0.000 1.272 71 F CB -0.320 38.688 39.000 0.012 0.000 1.060 71 F HN -0.072 nan 8.300 nan 0.000 0.576 72 T N -3.367 111.257 114.554 0.117 0.000 2.645 72 T HA 0.557 4.890 4.350 -0.029 0.000 0.273 72 T C 0.329 175.043 174.700 0.023 0.000 0.960 72 T CA -0.500 61.637 62.100 0.062 0.000 1.051 72 T CB 1.027 69.924 68.868 0.048 0.000 1.366 72 T HN -0.033 nan 8.240 nan 0.000 0.536 76 K N -0.038 120.375 120.400 0.022 0.000 2.642 76 K HA 0.478 4.781 4.320 -0.029 0.000 0.290 76 K C -1.746 174.884 176.600 0.049 0.000 1.006 76 K CA -0.817 55.488 56.287 0.030 0.000 0.869 76 K CB 2.424 34.935 32.500 0.018 0.000 1.499 76 K HN 0.552 nan 8.250 nan 0.000 0.403 77 K N 3.778 124.223 120.400 0.076 0.000 2.394 77 K HA 0.455 4.758 4.320 -0.029 0.000 0.260 77 K C -1.308 175.382 176.600 0.149 0.000 0.967 77 K CA -0.512 55.856 56.287 0.135 0.000 0.855 77 K CB 0.720 33.328 32.500 0.179 0.000 1.101 77 K HN 0.464 nan 8.250 nan 0.000 0.433 78 I N 5.729 126.377 120.570 0.130 0.000 2.436 78 I HA 0.425 4.577 4.170 -0.029 0.000 0.289 78 I C -1.070 175.111 176.117 0.107 0.000 1.010 78 I CA -1.121 60.188 61.300 0.015 0.000 1.098 78 I CB 1.235 39.231 38.000 -0.007 0.000 1.266 78 I HN 0.617 nan 8.210 nan 0.000 0.434 79 Y N 2.499 122.802 120.300 0.005 0.000 2.609 79 Y HA 0.540 5.072 4.550 -0.029 0.000 0.336 79 Y C -0.421 175.476 175.900 -0.005 0.000 1.129 79 Y CA -1.436 56.664 58.100 0.000 0.000 1.040 79 Y CB 1.040 39.499 38.460 -0.001 0.000 1.310 79 Y HN 0.424 nan 8.280 nan 0.000 0.460 80 S N 1.535 117.317 115.700 0.137 0.000 2.510 80 S HA 0.747 5.200 4.470 -0.029 0.000 0.279 80 S C -0.181 174.511 174.600 0.153 0.000 1.284 80 S CA 0.330 58.567 58.200 0.062 0.000 1.059 80 S CB -0.400 62.830 63.200 0.050 0.000 0.901 80 S HN 1.182 nan 8.310 nan 0.000 0.491 81 A N 4.390 127.245 122.820 0.059 0.000 2.389 81 A HA 0.904 5.206 4.320 -0.029 0.000 0.293 81 A C -0.860 176.710 177.584 -0.022 0.000 1.186 81 A CA -0.752 51.351 52.037 0.111 0.000 0.828 81 A CB 1.001 20.081 19.000 0.134 0.000 1.369 81 A HN 0.735 nan 8.150 nan 0.000 0.446 82 E N -0.926 119.265 120.200 -0.015 0.000 2.312 82 E HA 0.355 4.688 4.350 -0.029 0.000 0.267 82 E C -0.328 176.246 176.600 -0.043 0.000 0.894 82 E CA -0.636 55.700 56.400 -0.106 0.000 0.773 82 E CB 0.721 30.396 29.700 -0.041 0.000 1.241 82 E HN 0.536 nan 8.360 nan 0.000 0.432 83 Y N 0.847 121.149 120.300 0.003 0.000 2.271 83 Y HA -0.283 4.250 4.550 -0.029 0.000 0.284 83 Y C 2.411 178.316 175.900 0.009 0.000 1.189 83 Y CA 1.808 59.903 58.100 -0.008 0.000 1.229 83 Y CB -0.842 37.616 38.460 -0.003 0.000 0.973 83 Y HN 0.473 nan 8.280 nan 0.000 0.537 84 S N -0.866 114.934 115.700 0.168 0.000 2.423 84 S HA -0.160 4.292 4.470 -0.029 0.000 0.231 84 S C 1.500 176.163 174.600 0.105 0.000 1.014 84 S CA 1.290 59.563 58.200 0.122 0.000 0.965 84 S CB -0.338 62.916 63.200 0.089 0.000 0.785 84 S HN 0.418 nan 8.310 nan 0.000 0.495 85 D N 2.038 122.498 120.400 0.100 0.000 2.378 85 D HA 0.141 4.763 4.640 -0.029 0.000 0.222 85 D C 1.709 178.073 176.300 0.108 0.000 0.980 85 D CA 0.906 54.974 54.000 0.113 0.000 0.907 85 D CB -0.194 40.708 40.800 0.170 0.000 0.899 85 D HN 0.643 nan 8.370 nan 0.000 0.527 86 A N 0.680 123.548 122.820 0.079 0.000 2.238 86 A HA -0.082 4.221 4.320 -0.029 0.000 0.208 86 A C 2.033 179.720 177.584 0.171 0.000 1.177 86 A CA 0.298 52.347 52.037 0.022 0.000 0.804 86 A CB -0.251 18.659 19.000 -0.150 0.000 0.823 86 A HN 0.059 nan 8.150 nan 0.000 0.482 87 K N 0.992 121.493 120.400 0.168 0.000 2.044 87 K HA -0.223 4.080 4.320 -0.029 0.000 0.210 87 K C 0.706 177.422 176.600 0.193 0.000 1.049 87 K CA 1.928 58.326 56.287 0.185 0.000 0.927 87 K CB -0.115 32.458 32.500 0.123 0.000 0.713 87 K HN 0.653 nan 8.250 nan 0.000 0.443 88 D N -0.817 119.681 120.400 0.163 0.000 2.402 88 D HA 0.100 4.723 4.640 -0.029 0.000 0.216 88 D C -0.169 176.234 176.300 0.171 0.000 1.128 88 D CA -0.218 53.866 54.000 0.141 0.000 0.833 88 D CB 0.186 41.044 40.800 0.096 0.000 0.971 88 D HN 0.179 nan 8.370 nan 0.000 0.503 89 A N 0.747 123.709 122.820 0.238 0.000 2.407 89 A HA 0.180 4.482 4.320 -0.029 0.000 0.248 89 A C 0.746 178.540 177.584 0.349 0.000 1.082 89 A CA -0.240 51.933 52.037 0.226 0.000 0.785 89 A CB 0.579 19.635 19.000 0.094 0.000 1.020 89 A HN 0.016 nan 8.150 nan 0.000 0.489 90 D N -0.074 120.469 120.400 0.238 0.000 2.355 90 D HA 0.146 4.769 4.640 -0.029 0.000 0.206 90 D C -0.346 176.111 176.300 0.262 0.000 1.010 90 D CA 0.728 54.851 54.000 0.205 0.000 0.875 90 D CB 0.443 41.312 40.800 0.115 0.000 0.966 90 D HN 0.313 nan 8.370 nan 0.000 0.512 91 L N 0.843 122.204 121.223 0.230 0.000 2.505 91 L HA 0.322 4.645 4.340 -0.029 0.000 0.266 91 L C -1.657 175.185 176.870 -0.047 0.000 0.954 91 L CA -0.701 54.224 54.840 0.142 0.000 0.852 91 L CB 2.394 44.518 42.059 0.109 0.000 1.282 91 L HN -0.365 nan 8.230 nan 0.000 0.403 92 V N 5.498 125.280 119.914 -0.220 0.000 2.417 92 V HA 0.592 4.695 4.120 -0.029 0.000 0.291 92 V C -0.526 175.486 176.094 -0.137 0.000 1.024 92 V CA -0.624 61.450 62.300 -0.376 0.000 0.861 92 V CB 1.874 33.147 31.823 -0.916 0.000 0.985 92 V HN 0.525 nan 8.190 nan 0.000 0.436 93 V N 6.678 126.537 119.914 -0.093 0.000 2.357 93 V HA 0.488 4.591 4.120 -0.029 0.000 0.284 93 V C -0.108 175.943 176.094 -0.072 0.000 1.018 93 V CA -0.389 61.848 62.300 -0.104 0.000 0.841 93 V CB 1.583 33.257 31.823 -0.249 0.000 0.991 93 V HN 0.665 nan 8.190 nan 0.000 0.437 94 I N 4.998 125.549 120.570 -0.033 0.000 2.328 94 I HA 0.313 4.466 4.170 -0.029 0.000 0.287 94 I C 1.213 177.306 176.117 -0.040 0.000 1.012 94 I CA -0.074 61.221 61.300 -0.008 0.000 1.195 94 I CB 1.711 39.728 38.000 0.029 0.000 1.350 94 I HN 0.808 nan 8.210 nan 0.000 0.464 95 T N 1.449 115.980 114.554 -0.039 0.000 2.999 95 T HA 0.200 4.533 4.350 -0.029 0.000 0.247 95 T C 1.102 175.795 174.700 -0.012 0.000 1.012 95 T CA 0.105 62.181 62.100 -0.041 0.000 1.048 95 T CB 0.196 69.032 68.868 -0.054 0.000 1.020 95 T HN 0.510 nan 8.240 nan 0.000 0.478 96 A N 1.425 124.247 122.820 0.004 0.000 2.509 96 A HA 0.499 4.802 4.320 -0.029 0.000 0.282 96 A C 0.815 178.408 177.584 0.016 0.000 1.159 96 A CA 0.291 52.339 52.037 0.019 0.000 0.863 96 A CB -1.265 17.760 19.000 0.042 0.000 1.029 96 A HN 0.889 nan 8.150 nan 0.000 0.542 97 G N 1.923 110.730 108.800 0.012 0.000 2.824 97 G HA2 0.630 4.572 3.960 -0.029 0.000 0.288 97 G HA3 0.630 4.572 3.960 -0.029 0.000 0.288 97 G C 0.018 174.926 174.900 0.013 0.000 1.554 97 G CA 0.157 45.264 45.100 0.012 0.000 1.107 97 G HN 1.457 nan 8.290 nan 0.000 0.566 98 A N 4.633 127.461 122.820 0.014 0.000 2.591 98 A HA 0.398 4.701 4.320 -0.029 0.000 0.244 98 A C -1.437 176.154 177.584 0.012 0.000 1.031 98 A CA -0.122 51.923 52.037 0.013 0.000 0.767 98 A CB -0.124 18.884 19.000 0.013 0.000 0.942 98 A HN 0.476 nan 8.150 nan 0.000 0.514 99 P HA 0.076 nan 4.420 nan 0.000 0.275 99 P C -0.448 176.860 177.300 0.013 0.000 1.227 99 P CA -0.321 62.788 63.100 0.016 0.000 0.781 99 P CB 0.607 32.318 31.700 0.018 0.000 0.906 100 Q N 2.498 122.306 119.800 0.015 0.000 2.300 100 Q HA 0.010 4.333 4.340 -0.029 0.000 0.280 100 Q C 0.191 176.199 176.000 0.012 0.000 1.033 100 Q CA -0.076 55.733 55.803 0.010 0.000 0.903 100 Q CB 0.473 29.217 28.738 0.009 0.000 1.195 100 Q HN 0.227 nan 8.270 nan 0.000 0.386 101 K N 5.961 126.366 120.400 0.008 0.000 2.350 101 K HA 0.145 4.448 4.320 -0.029 0.000 0.279 101 K C -2.157 174.450 176.600 0.011 0.000 1.027 101 K CA -1.602 54.690 56.287 0.009 0.000 0.969 101 K CB 0.780 33.283 32.500 0.005 0.000 0.954 101 K HN 0.510 nan 8.250 nan 0.000 0.474 102 P HA 0.038 nan 4.420 nan 0.000 0.238 102 P C -0.255 177.051 177.300 0.011 0.000 1.649 102 P CA 0.149 63.260 63.100 0.018 0.000 0.960 102 P CB -0.520 31.195 31.700 0.024 0.000 1.911 103 G N 0.936 109.739 108.800 0.006 0.000 3.643 103 G HA2 0.147 4.090 3.960 -0.029 0.000 0.232 103 G HA3 0.147 4.090 3.960 -0.029 0.000 0.232 103 G C -0.786 174.113 174.900 -0.001 0.000 3.381 103 G CA -0.596 44.505 45.100 0.002 0.000 0.783 103 G HN 0.488 nan 8.290 nan 0.000 0.357 104 E N -0.906 119.292 120.200 -0.003 0.000 2.423 104 E HA 0.626 4.958 4.350 -0.029 0.000 0.280 104 E C -0.661 175.933 176.600 -0.009 0.000 1.030 104 E CA -0.968 55.428 56.400 -0.006 0.000 0.812 104 E CB 0.667 30.363 29.700 -0.005 0.000 1.313 104 E HN -0.033 nan 8.360 nan 0.000 0.456 105 T N 1.366 115.913 114.554 -0.012 0.000 2.930 105 T HA 0.063 4.395 4.350 -0.029 0.000 0.306 105 T C 1.162 175.853 174.700 -0.015 0.000 1.045 105 T CA 0.178 62.270 62.100 -0.014 0.000 1.134 105 T CB 0.716 69.574 68.868 -0.016 0.000 0.961 105 T HN 0.646 nan 8.240 nan 0.000 0.545 106 R N 2.051 122.541 120.500 -0.016 0.000 2.148 106 R HA -0.049 4.273 4.340 -0.029 0.000 0.227 106 R C 2.097 178.386 176.300 -0.018 0.000 1.103 106 R CA 1.000 57.091 56.100 -0.015 0.000 0.983 106 R CB -0.550 29.741 30.300 -0.016 0.000 0.874 106 R HN 0.500 nan 8.270 nan 0.000 0.451 107 L N 1.877 123.088 121.223 -0.021 0.000 2.079 107 L HA -0.175 4.148 4.340 -0.029 0.000 0.210 107 L C 1.309 178.158 176.870 -0.035 0.000 1.081 107 L CA 1.971 56.794 54.840 -0.028 0.000 0.752 107 L CB -0.397 41.646 42.059 -0.027 0.000 0.896 107 L HN 0.193 nan 8.230 nan 0.000 0.433 108 D N -0.668 119.715 120.400 -0.028 0.000 2.117 108 D HA -0.175 4.447 4.640 -0.029 0.000 0.198 108 D C 2.164 178.447 176.300 -0.028 0.000 0.982 108 D CA 1.496 55.479 54.000 -0.029 0.000 0.828 108 D CB -0.278 40.509 40.800 -0.021 0.000 0.967 108 D HN 0.358 nan 8.370 nan 0.000 0.464 109 L N 0.941 122.152 121.223 -0.020 0.000 2.081 109 L HA -0.161 4.162 4.340 -0.029 0.000 0.212 109 L C 2.075 178.932 176.870 -0.021 0.000 1.080 109 L CA 1.466 56.297 54.840 -0.015 0.000 0.754 109 L CB -0.428 41.627 42.059 -0.008 0.000 0.893 109 L HN -0.136 nan 8.230 nan 0.000 0.433 110 V N -0.018 119.879 119.914 -0.028 0.000 2.719 110 V HA -0.139 3.964 4.120 -0.029 0.000 0.252 110 V C 2.263 178.314 176.094 -0.072 0.000 1.065 110 V CA 1.500 63.776 62.300 -0.039 0.000 1.086 110 V CB -0.825 30.977 31.823 -0.035 0.000 0.700 110 V HN 0.522 nan 8.190 nan 0.000 0.467 111 N N 0.971 119.627 118.700 -0.073 0.000 2.354 111 N HA -0.103 4.620 4.740 -0.029 0.000 0.179 111 N C 1.888 177.355 175.510 -0.071 0.000 1.021 111 N CA 1.227 54.222 53.050 -0.092 0.000 0.887 111 N CB -0.007 38.433 38.487 -0.078 0.000 0.974 111 N HN 0.681 nan 8.380 nan 0.000 0.437 112 K N -0.032 120.340 120.400 -0.047 0.000 2.186 112 K HA 0.121 4.424 4.320 -0.029 0.000 0.202 112 K C 1.180 177.762 176.600 -0.031 0.000 1.052 112 K CA 0.710 56.977 56.287 -0.034 0.000 0.965 112 K CB 0.021 32.508 32.500 -0.020 0.000 0.746 112 K HN -0.114 nan 8.250 nan 0.000 0.457 113 N N 1.155 119.837 118.700 -0.030 0.000 2.409 113 N HA 0.005 4.727 4.740 -0.029 0.000 0.179 113 N C 1.720 177.209 175.510 -0.035 0.000 1.032 113 N CA 0.612 53.648 53.050 -0.022 0.000 0.898 113 N CB 0.034 38.514 38.487 -0.012 0.000 0.971 113 N HN 0.221 nan 8.380 nan 0.000 0.441 114 L N 0.864 122.051 121.223 -0.061 0.000 2.156 114 L HA -0.078 4.245 4.340 -0.029 0.000 0.208 114 L C 2.098 178.925 176.870 -0.072 0.000 1.095 114 L CA 1.027 55.817 54.840 -0.084 0.000 0.770 114 L CB -0.032 41.928 42.059 -0.166 0.000 0.914 114 L HN 0.079 nan 8.230 nan 0.000 0.439 115 K N 0.017 120.379 120.400 -0.062 0.000 2.062 115 K HA -0.080 4.223 4.320 -0.029 0.000 0.205 115 K C 2.034 178.613 176.600 -0.036 0.000 1.051 115 K CA 1.080 57.337 56.287 -0.050 0.000 0.941 115 K CB -0.057 32.417 32.500 -0.042 0.000 0.719 115 K HN 0.196 nan 8.250 nan 0.000 0.440 116 I N 1.103 121.658 120.570 -0.026 0.000 2.163 116 I HA -0.303 3.849 4.170 -0.029 0.000 0.243 116 I C 2.345 178.451 176.117 -0.018 0.000 1.085 116 I CA 0.772 62.066 61.300 -0.010 0.000 1.347 116 I CB -0.267 37.733 38.000 0.001 0.000 1.044 116 I HN 0.105 nan 8.210 nan 0.000 0.408 117 L N 1.284 122.489 121.223 -0.030 0.000 1.971 117 L HA -0.284 4.039 4.340 -0.029 0.000 0.215 117 L C 2.528 179.355 176.870 -0.071 0.000 1.072 117 L CA 2.050 56.863 54.840 -0.045 0.000 0.758 117 L CB -0.813 41.222 42.059 -0.041 0.000 0.889 117 L HN 0.125 nan 8.230 nan 0.000 0.433 118 K N -0.827 119.533 120.400 -0.067 0.000 2.113 118 K HA -0.201 4.102 4.320 -0.029 0.000 0.208 118 K C 2.022 178.561 176.600 -0.101 0.000 1.047 118 K CA 1.723 57.963 56.287 -0.079 0.000 0.928 118 K CB -0.253 32.212 32.500 -0.058 0.000 0.716 118 K HN 0.635 nan 8.250 nan 0.000 0.446 119 S N -0.286 115.364 115.700 -0.084 0.000 2.507 119 S HA -0.061 4.391 4.470 -0.029 0.000 0.235 119 S C 1.715 176.191 174.600 -0.206 0.000 0.988 119 S CA 0.734 58.877 58.200 -0.095 0.000 0.944 119 S CB -0.261 62.922 63.200 -0.029 0.000 0.762 119 S HN 0.334 nan 8.310 nan 0.000 0.526 120 I N 0.239 120.684 120.570 -0.208 0.000 2.947 120 I HA 0.036 4.189 4.170 -0.029 0.000 0.263 120 I C 2.225 178.121 176.117 -0.369 0.000 1.130 120 I CA 0.326 61.425 61.300 -0.335 0.000 1.448 120 I CB -0.156 37.808 38.000 -0.060 0.000 1.222 120 I HN 0.137 nan 8.210 nan 0.000 0.453 121 V N 1.045 120.834 119.914 -0.208 0.000 2.307 121 V HA -0.269 3.834 4.120 -0.029 0.000 0.245 121 V C 2.043 178.059 176.094 -0.130 0.000 1.045 121 V CA 1.967 64.169 62.300 -0.163 0.000 1.024 121 V CB -0.701 30.980 31.823 -0.237 0.000 0.651 121 V HN 0.350 nan 8.190 nan 0.000 0.449 122 D N 0.331 120.645 120.400 -0.143 0.000 2.156 122 D HA -0.142 4.481 4.640 -0.029 0.000 0.190 122 D C -0.144 176.095 176.300 -0.102 0.000 0.998 122 D CA 2.221 56.166 54.000 -0.093 0.000 0.842 122 D CB -1.896 38.852 40.800 -0.086 0.000 0.974 122 D HN 0.366 nan 8.370 nan 0.000 0.447 123 P HA -0.103 nan 4.420 nan 0.000 0.219 123 P C 1.813 179.041 177.300 -0.119 0.000 1.146 123 P CA 1.007 63.988 63.100 -0.197 0.000 0.808 123 P CB 0.013 31.489 31.700 -0.374 0.000 0.779 124 I N -0.979 119.490 120.570 -0.169 0.000 2.406 124 I HA -0.141 4.012 4.170 -0.029 0.000 0.249 124 I C 2.519 178.725 176.117 0.149 0.000 1.122 124 I CA 0.833 62.127 61.300 -0.011 0.000 1.431 124 I CB -0.364 37.614 38.000 -0.038 0.000 1.087 124 I HN -0.192 nan 8.210 nan 0.000 0.424 125 V N 0.598 120.622 119.914 0.183 0.000 2.261 125 V HA -0.310 3.792 4.120 -0.029 0.000 0.246 125 V C 2.018 178.250 176.094 0.230 0.000 1.047 125 V CA 1.933 64.415 62.300 0.304 0.000 1.015 125 V CB -0.624 31.355 31.823 0.260 0.000 0.642 125 V HN 0.409 nan 8.190 nan 0.000 0.446 126 D N 0.525 121.005 120.400 0.134 0.000 2.271 126 D HA -0.142 4.481 4.640 -0.029 0.000 0.207 126 D C 2.309 178.678 176.300 0.114 0.000 0.983 126 D CA 1.749 55.811 54.000 0.103 0.000 0.878 126 D CB -0.051 40.786 40.800 0.062 0.000 0.920 126 D HN 0.639 nan 8.370 nan 0.000 0.479 127 S N -0.900 114.885 115.700 0.140 0.000 2.481 127 S HA 0.083 4.536 4.470 -0.029 0.000 0.231 127 S C 1.777 176.469 174.600 0.152 0.000 0.996 127 S CA 1.074 59.358 58.200 0.141 0.000 0.942 127 S CB 0.392 63.684 63.200 0.153 0.000 0.768 127 S HN 0.316 nan 8.310 nan 0.000 0.520 128 G N 0.349 109.260 108.800 0.185 0.000 2.184 128 G HA2 -0.215 3.727 3.960 -0.029 0.000 0.206 128 G HA3 -0.215 3.727 3.960 -0.029 0.000 0.206 128 G C -0.140 174.880 174.900 0.201 0.000 0.995 128 G CA -0.221 44.972 45.100 0.156 0.000 0.651 128 G HN 0.607 nan 8.290 nan 0.000 0.511 129 F N 3.201 123.227 119.950 0.127 0.000 2.602 129 F HA 0.370 4.880 4.527 -0.029 0.000 0.385 129 F C 1.033 176.994 175.800 0.267 0.000 1.063 129 F CA 0.362 58.439 58.000 0.129 0.000 1.233 129 F CB 0.529 39.559 39.000 0.049 0.000 1.067 129 F HN 0.242 nan 8.300 nan 0.000 0.564 130 N N 3.841 122.198 118.700 -0.572 0.000 2.466 130 N HA 0.205 4.927 4.740 -0.029 0.000 0.272 130 N C 0.265 175.428 175.510 -0.580 0.000 1.455 130 N CA -0.062 52.705 53.050 -0.471 0.000 0.875 130 N CB 0.404 38.736 38.487 -0.257 0.000 1.372 130 N HN 0.675 nan 8.380 nan 0.000 0.492 131 G N 0.857 108.881 108.800 -1.293 0.000 2.773 131 G HA2 0.502 4.445 3.960 -0.029 0.000 0.186 131 G HA3 0.502 4.445 3.960 -0.029 0.000 0.186 131 G C -0.214 174.576 174.900 -0.183 0.000 1.411 131 G CA -0.474 44.308 45.100 -0.530 0.000 1.054 131 G HN 0.081 nan 8.290 nan 0.000 0.579 132 I N 0.384 121.023 120.570 0.116 0.000 2.392 132 I HA 0.379 4.531 4.170 -0.029 0.000 0.295 132 I C -0.979 175.258 176.117 0.199 0.000 0.985 132 I CA -0.730 60.686 61.300 0.194 0.000 1.221 132 I CB 1.230 39.326 38.000 0.159 0.000 1.366 132 I HN 0.104 nan 8.210 nan 0.000 0.467 133 F N 5.829 125.905 119.950 0.209 0.000 2.404 133 F HA 0.393 4.902 4.527 -0.030 0.000 0.345 133 F C 0.043 175.868 175.800 0.041 0.000 1.110 133 F CA -0.566 57.489 58.000 0.092 0.000 1.130 133 F CB 1.344 40.346 39.000 0.003 0.000 1.129 133 F HN 0.201 nan 8.300 nan 0.000 0.500 134 L N 5.671 127.005 121.223 0.185 0.000 2.377 134 L HA 0.553 4.875 4.340 -0.029 0.000 0.270 134 L C -1.224 175.666 176.870 0.034 0.000 0.991 134 L CA -0.567 54.320 54.840 0.079 0.000 0.851 134 L CB 1.087 43.159 42.059 0.021 0.000 1.218 134 L HN 0.285 nan 8.230 nan 0.000 0.420 135 V N 5.153 125.076 119.914 0.015 0.000 2.432 135 V HA 0.608 4.711 4.120 -0.029 0.000 0.275 135 V C 0.952 177.021 176.094 -0.040 0.000 1.043 135 V CA 0.400 62.688 62.300 -0.020 0.000 0.925 135 V CB 0.933 32.727 31.823 -0.048 0.000 0.985 135 V HN 0.915 nan 8.190 nan 0.000 0.466 136 A N 3.854 126.643 122.820 -0.051 0.000 2.390 136 A HA 0.674 4.976 4.320 -0.029 0.000 0.225 136 A C 1.213 178.783 177.584 -0.024 0.000 1.232 136 A CA 0.531 52.534 52.037 -0.056 0.000 0.964 136 A CB 0.145 19.087 19.000 -0.097 0.000 1.064 136 A HN 1.000 nan 8.150 nan 0.000 0.525 137 A N 0.927 123.738 122.820 -0.016 0.000 2.520 137 A HA 0.368 4.670 4.320 -0.029 0.000 0.245 137 A C -0.031 177.567 177.584 0.025 0.000 1.072 137 A CA -0.019 52.020 52.037 0.003 0.000 0.761 137 A CB -0.443 18.557 19.000 -0.000 0.000 1.004 137 A HN 0.643 nan 8.150 nan 0.000 0.499 138 N N 2.848 121.572 118.700 0.041 0.000 2.518 138 N HA 0.415 5.137 4.740 -0.029 0.000 0.283 138 N C -2.635 172.900 175.510 0.041 0.000 1.119 138 N CA -1.290 51.798 53.050 0.063 0.000 0.983 138 N CB 1.111 39.646 38.487 0.080 0.000 1.139 138 N HN 0.504 nan 8.380 nan 0.000 0.465 139 P HA -0.006 nan 4.420 nan 0.000 0.281 139 P C 0.639 177.980 177.300 0.068 0.000 1.286 139 P CA -0.080 63.054 63.100 0.058 0.000 0.772 139 P CB 1.574 33.295 31.700 0.035 0.000 0.862 140 V N 3.884 123.855 119.914 0.096 0.000 2.295 140 V HA -0.218 3.885 4.120 -0.029 0.000 0.246 140 V C 1.818 177.945 176.094 0.055 0.000 1.049 140 V CA 2.109 64.448 62.300 0.065 0.000 1.024 140 V CB -0.664 31.194 31.823 0.058 0.000 0.648 140 V HN 0.473 nan 8.190 nan 0.000 0.447 141 D N -0.077 120.375 120.400 0.087 0.000 2.092 141 D HA -0.196 4.427 4.640 -0.029 0.000 0.193 141 D C 2.086 178.452 176.300 0.111 0.000 0.994 141 D CA 2.193 56.252 54.000 0.099 0.000 0.828 141 D CB -0.207 40.657 40.800 0.106 0.000 0.963 141 D HN 0.490 nan 8.370 nan 0.000 0.450 142 I N 0.939 121.569 120.570 0.100 0.000 2.163 142 I HA -0.257 3.896 4.170 -0.029 0.000 0.243 142 I C 2.453 178.662 176.117 0.153 0.000 1.085 142 I CA 0.837 62.212 61.300 0.125 0.000 1.347 142 I CB -0.195 37.858 38.000 0.088 0.000 1.044 142 I HN -0.028 nan 8.210 nan 0.000 0.408 143 L N -0.150 121.124 121.223 0.086 0.000 2.362 143 L HA -0.139 4.184 4.340 -0.029 0.000 0.219 143 L C 2.370 179.240 176.870 0.000 0.000 1.134 143 L CA 0.963 55.837 54.840 0.057 0.000 0.807 143 L CB -0.782 41.289 42.059 0.021 0.000 0.927 143 L HN 0.272 nan 8.230 nan 0.000 0.447 144 T N -1.658 112.858 114.554 -0.063 0.000 2.896 144 T HA -0.171 4.162 4.350 -0.029 0.000 0.263 144 T C 1.667 176.146 174.700 -0.369 0.000 1.050 144 T CA 0.831 62.752 62.100 -0.298 0.000 1.140 144 T CB -0.202 68.386 68.868 -0.467 0.000 0.877 144 T HN 0.268 nan 8.240 nan 0.000 0.457 145 Y N 2.150 122.349 120.300 -0.168 0.000 2.200 145 Y HA 0.097 4.627 4.550 -0.032 0.000 0.290 145 Y C 2.494 178.525 175.900 0.218 0.000 1.137 145 Y CA 0.684 58.883 58.100 0.166 0.000 1.163 145 Y CB -0.662 37.938 38.460 0.233 0.000 0.988 145 Y HN 0.172 nan 8.280 nan 0.000 0.518 146 A N -0.885 122.201 122.820 0.443 0.000 1.902 146 A HA -0.182 4.120 4.320 -0.029 0.000 0.217 146 A C 2.251 179.916 177.584 0.136 0.000 1.181 146 A CA 2.283 54.575 52.037 0.425 0.000 0.623 146 A CB -1.312 17.890 19.000 0.336 0.000 0.818 146 A HN 0.471 nan 8.150 nan 0.000 0.443 147 T N -1.563 112.979 114.554 -0.020 0.000 2.746 147 T HA -0.189 4.144 4.350 -0.029 0.000 0.267 147 T C 1.464 176.020 174.700 -0.239 0.000 1.039 147 T CA 1.561 63.523 62.100 -0.229 0.000 1.142 147 T CB -0.334 68.323 68.868 -0.351 0.000 0.866 147 T HN 0.759 nan 8.240 nan 0.000 0.444 148 W N 2.279 123.419 121.300 -0.266 0.000 2.333 148 W HA -0.108 4.539 4.660 -0.021 0.000 0.316 148 W C 2.361 178.818 176.519 -0.103 0.000 1.215 148 W CA 1.250 58.503 57.345 -0.153 0.000 1.278 148 W CB -0.444 28.988 29.460 -0.047 0.000 1.154 148 W HN 0.093 nan 8.180 nan 0.000 0.486 149 K N -0.077 120.099 120.400 -0.374 0.000 2.097 149 K HA -0.176 4.127 4.320 -0.029 0.000 0.206 149 K C 2.181 178.593 176.600 -0.313 0.000 1.049 149 K CA 1.913 57.867 56.287 -0.554 0.000 0.933 149 K CB -0.498 31.888 32.500 -0.190 0.000 0.717 149 K HN 0.287 nan 8.250 nan 0.000 0.442 150 L N 0.212 121.338 121.223 -0.163 0.000 2.109 150 L HA -0.114 4.209 4.340 -0.029 0.000 0.207 150 L C 2.385 179.164 176.870 -0.151 0.000 1.086 150 L CA 1.357 56.125 54.840 -0.119 0.000 0.760 150 L CB -0.288 41.714 42.059 -0.095 0.000 0.910 150 L HN 0.323 nan 8.230 nan 0.000 0.437 151 S N -1.116 114.457 115.700 -0.212 0.000 2.458 151 S HA 0.081 4.533 4.470 -0.029 0.000 0.223 151 S C 1.644 176.310 174.600 0.111 0.000 1.019 151 S CA 0.480 58.629 58.200 -0.085 0.000 0.937 151 S CB 0.293 63.288 63.200 -0.342 0.000 0.788 151 S HN 0.472 nan 8.310 nan 0.000 0.511 152 G N 0.668 109.399 108.800 -0.116 0.000 2.153 152 G HA2 -0.248 3.695 3.960 -0.029 0.000 0.252 152 G HA3 -0.248 3.695 3.960 -0.029 0.000 0.252 152 G C -0.124 174.819 174.900 0.071 0.000 0.994 152 G CA 0.167 45.182 45.100 -0.143 0.000 0.698 152 G HN 0.437 nan 8.290 nan 0.000 0.521 153 F N 0.927 120.845 119.950 -0.053 0.000 2.406 153 F HA 0.501 5.010 4.527 -0.030 0.000 0.327 153 F C -1.262 174.704 175.800 0.277 0.000 1.153 153 F CA -2.209 55.872 58.000 0.134 0.000 1.218 153 F CB 0.483 39.637 39.000 0.256 0.000 1.215 153 F HN -0.132 nan 8.300 nan 0.000 0.570 154 P HA 0.040 nan 4.420 nan 0.000 0.267 154 P C 0.157 177.671 177.300 0.358 0.000 1.200 154 P CA 0.112 63.378 63.100 0.276 0.000 0.772 154 P CB 0.542 32.307 31.700 0.109 0.000 0.855 155 K N 2.107 122.589 120.400 0.136 0.000 2.113 155 K HA -0.208 4.095 4.320 -0.029 0.000 0.208 155 K C 1.504 178.156 176.600 0.086 0.000 1.047 155 K CA 1.791 57.997 56.287 -0.136 0.000 0.928 155 K CB -0.461 31.692 32.500 -0.578 0.000 0.716 155 K HN 0.581 nan 8.250 nan 0.000 0.446 156 N N 0.829 119.575 118.700 0.078 0.000 2.494 156 N HA -0.123 4.600 4.740 -0.029 0.000 0.182 156 N C 0.862 176.478 175.510 0.178 0.000 1.076 156 N CA 0.616 53.730 53.050 0.107 0.000 0.908 156 N CB 0.119 38.636 38.487 0.051 0.000 0.967 156 N HN 0.133 nan 8.380 nan 0.000 0.449 157 R N 0.496 121.152 120.500 0.260 0.000 2.359 157 R HA 0.275 4.598 4.340 -0.029 0.000 0.231 157 R C -0.228 176.319 176.300 0.412 0.000 0.913 157 R CA -0.069 56.232 56.100 0.335 0.000 1.075 157 R CB 0.494 31.067 30.300 0.455 0.000 1.087 157 R HN 0.061 nan 8.270 nan 0.000 0.515 158 V N 1.677 121.806 119.914 0.359 0.000 2.443 158 V HA 0.365 4.468 4.120 -0.029 0.000 0.293 158 V C -0.266 175.931 176.094 0.172 0.000 1.021 158 V CA -0.784 61.682 62.300 0.276 0.000 0.848 158 V CB 2.241 34.196 31.823 0.219 0.000 0.998 158 V HN -0.201 nan 8.190 nan 0.000 0.424 159 V N 2.934 122.922 119.914 0.123 0.000 2.914 159 V HA 0.941 5.044 4.120 -0.029 0.000 0.314 159 V C 0.462 176.564 176.094 0.014 0.000 1.084 159 V CA -0.513 61.842 62.300 0.091 0.000 0.963 159 V CB 2.231 34.124 31.823 0.117 0.000 1.025 159 V HN 0.900 nan 8.190 nan 0.000 0.432 160 G N 0.112 108.920 108.800 0.013 0.000 2.481 160 G HA2 0.503 4.446 3.960 -0.029 0.000 0.315 160 G HA3 0.503 4.446 3.960 -0.029 0.000 0.315 160 G C 0.648 175.548 174.900 -0.000 0.000 1.231 160 G CA 0.177 45.270 45.100 -0.011 0.000 0.968 160 G HN 0.879 nan 8.290 nan 0.000 0.482 161 S N 0.481 116.163 115.700 -0.030 0.000 2.469 161 S HA 0.116 4.569 4.470 -0.029 0.000 0.238 161 S C 2.085 176.644 174.600 -0.069 0.000 0.998 161 S CA 0.881 59.051 58.200 -0.051 0.000 0.957 161 S CB -0.720 62.428 63.200 -0.086 0.000 0.764 161 S HN 2.128 nan 8.310 nan 0.000 0.514 162 G N 2.115 110.885 108.800 -0.050 0.000 2.684 162 G HA2 -0.414 3.529 3.960 -0.029 0.000 0.332 162 G HA3 -0.414 3.529 3.960 -0.029 0.000 0.332 162 G C 0.617 175.456 174.900 -0.101 0.000 1.306 162 G CA 1.645 46.729 45.100 -0.027 0.000 1.002 162 G HN 1.330 nan 8.290 nan 0.000 0.545 163 T N -2.448 112.085 114.554 -0.035 0.000 3.269 163 T HA 0.580 4.913 4.350 -0.029 0.000 0.269 163 T C 1.827 176.522 174.700 -0.008 0.000 0.993 163 T CA 0.984 63.074 62.100 -0.018 0.000 0.909 163 T CB 0.323 69.211 68.868 0.034 0.000 1.115 163 T HN 1.412 nan 8.240 nan 0.000 0.543 164 S N 1.235 116.920 115.700 -0.025 0.000 2.387 164 S HA -0.062 4.391 4.470 -0.029 0.000 0.226 164 S C 1.810 176.419 174.600 0.016 0.000 1.026 164 S CA 0.552 58.761 58.200 0.016 0.000 0.972 164 S CB -0.612 62.598 63.200 0.017 0.000 0.814 164 S HN 0.396 nan 8.310 nan 0.000 0.477 165 L N 2.566 123.777 121.223 -0.019 0.000 2.017 165 L HA -0.048 4.275 4.340 -0.029 0.000 0.208 165 L C 1.613 178.502 176.870 0.032 0.000 1.073 165 L CA 2.179 57.020 54.840 0.002 0.000 0.745 165 L CB -0.995 41.050 42.059 -0.022 0.000 0.894 165 L HN 0.094 nan 8.230 nan 0.000 0.432 166 D N -0.956 119.465 120.400 0.034 0.000 2.117 166 D HA -0.146 4.476 4.640 -0.029 0.000 0.198 166 D C 2.095 178.458 176.300 0.104 0.000 0.982 166 D CA 1.809 55.849 54.000 0.066 0.000 0.828 166 D CB -0.465 40.377 40.800 0.069 0.000 0.967 166 D HN 0.380 nan 8.370 nan 0.000 0.464 167 T N 0.815 115.427 114.554 0.097 0.000 2.720 167 T HA -0.151 4.182 4.350 -0.029 0.000 0.268 167 T C 2.026 176.807 174.700 0.135 0.000 1.037 167 T CA 1.584 63.772 62.100 0.147 0.000 1.144 167 T CB -0.309 68.636 68.868 0.129 0.000 0.864 167 T HN 0.215 nan 8.240 nan 0.000 0.444 168 A N 1.739 124.610 122.820 0.084 0.000 1.877 168 A HA -0.094 4.209 4.320 -0.029 0.000 0.216 168 A C 2.283 179.902 177.584 0.058 0.000 1.186 168 A CA 1.905 53.973 52.037 0.052 0.000 0.620 168 A CB -0.530 18.494 19.000 0.040 0.000 0.822 168 A HN 0.318 nan 8.150 nan 0.000 0.443 169 R N -0.981 119.570 120.500 0.086 0.000 2.073 169 R HA -0.110 4.212 4.340 -0.029 0.000 0.234 169 R C 1.767 178.156 176.300 0.150 0.000 1.134 169 R CA 1.788 57.944 56.100 0.092 0.000 0.952 169 R CB -1.113 29.241 30.300 0.089 0.000 0.850 169 R HN 0.429 nan 8.270 nan 0.000 0.433 170 F N 1.388 121.338 119.950 -0.000 0.000 2.065 170 F HA -0.190 4.319 4.527 -0.030 0.000 0.298 170 F C 1.967 177.743 175.800 -0.040 0.000 1.112 170 F CA 1.984 59.983 58.000 -0.002 0.000 1.212 170 F CB -0.484 38.508 39.000 -0.013 0.000 0.975 170 F HN 0.002 nan 8.300 nan 0.000 0.476 171 R N -0.488 119.967 120.500 -0.075 0.000 2.091 171 R HA -0.233 4.090 4.340 -0.029 0.000 0.238 171 R C 2.207 178.403 176.300 -0.173 0.000 1.136 171 R CA 1.671 57.635 56.100 -0.227 0.000 0.959 171 R CB -0.685 29.520 30.300 -0.158 0.000 0.856 171 R HN 0.308 nan 8.270 nan 0.000 0.437 172 Q N 0.583 120.335 119.800 -0.080 0.000 2.124 172 Q HA -0.087 4.235 4.340 -0.029 0.000 0.202 172 Q C 1.921 177.883 176.000 -0.063 0.000 0.977 172 Q CA 1.965 57.729 55.803 -0.064 0.000 0.850 172 Q CB -0.016 28.709 28.738 -0.023 0.000 0.901 172 Q HN 0.158 nan 8.270 nan 0.000 0.429 173 S N -0.279 115.400 115.700 -0.035 0.000 2.368 173 S HA -0.040 4.413 4.470 -0.029 0.000 0.224 173 S C 1.840 176.400 174.600 -0.066 0.000 1.029 173 S CA 1.118 59.311 58.200 -0.011 0.000 0.988 173 S CB -0.258 62.988 63.200 0.077 0.000 0.838 173 S HN 0.397 nan 8.310 nan 0.000 0.462 174 I N 1.901 122.372 120.570 -0.165 0.000 2.179 174 I HA -0.237 3.916 4.170 -0.029 0.000 0.242 174 I C 2.773 178.764 176.117 -0.211 0.000 1.088 174 I CA 1.114 62.285 61.300 -0.214 0.000 1.357 174 I CB -0.622 37.155 38.000 -0.373 0.000 1.051 174 I HN 0.262 nan 8.210 nan 0.000 0.409 175 A N 0.695 123.386 122.820 -0.215 0.000 1.892 175 A HA -0.280 4.023 4.320 -0.029 0.000 0.218 175 A C 2.205 179.706 177.584 -0.139 0.000 1.188 175 A CA 2.131 54.049 52.037 -0.200 0.000 0.631 175 A CB -0.726 18.174 19.000 -0.166 0.000 0.822 175 A HN 0.492 nan 8.150 nan 0.000 0.447 176 E N -1.239 118.904 120.200 -0.094 0.000 2.072 176 E HA -0.186 4.146 4.350 -0.029 0.000 0.191 176 E C 2.076 178.648 176.600 -0.047 0.000 0.985 176 E CA 1.329 57.694 56.400 -0.058 0.000 0.801 176 E CB -0.240 29.440 29.700 -0.033 0.000 0.750 176 E HN 0.753 nan 8.360 nan 0.000 0.452 177 M N 0.474 120.045 119.600 -0.050 0.000 2.077 177 M HA -0.136 4.327 4.480 -0.029 0.000 0.261 177 M C 2.095 178.376 176.300 -0.031 0.000 1.070 177 M CA 1.349 56.634 55.300 -0.025 0.000 1.125 177 M CB 0.172 32.765 32.600 -0.011 0.000 1.339 177 M HN -0.033 nan 8.290 nan 0.000 0.409 178 V N 0.815 120.669 119.914 -0.099 0.000 3.041 178 V HA -0.101 4.001 4.120 -0.029 0.000 0.260 178 V C 0.566 176.618 176.094 -0.069 0.000 1.105 178 V CA 1.203 63.431 62.300 -0.120 0.000 1.125 178 V CB -0.931 30.614 31.823 -0.463 0.000 0.730 178 V HN 0.860 nan 8.190 nan 0.000 0.479 179 N N -0.543 118.107 118.700 -0.083 0.000 2.783 179 N HA -0.157 4.565 4.740 -0.029 0.000 0.247 179 N C -0.784 174.689 175.510 -0.061 0.000 1.089 179 N CA 0.643 53.663 53.050 -0.051 0.000 0.690 179 N CB -0.870 37.613 38.487 -0.006 0.000 0.991 179 N HN 0.252 nan 8.380 nan 0.000 0.552 180 V N 0.598 120.431 119.914 -0.134 0.000 2.604 180 V HA 0.287 4.390 4.120 -0.029 0.000 0.305 180 V C 0.237 176.248 176.094 -0.139 0.000 1.043 180 V CA -0.842 61.375 62.300 -0.138 0.000 0.888 180 V CB 1.775 33.442 31.823 -0.259 0.000 0.995 180 V HN 0.363 nan 8.190 nan 0.000 0.429 181 D N 3.396 123.738 120.400 -0.097 0.000 2.581 181 D HA 0.063 4.685 4.640 -0.029 0.000 0.238 181 D C 1.254 177.479 176.300 -0.126 0.000 1.145 181 D CA 0.878 54.825 54.000 -0.088 0.000 0.866 181 D CB 1.426 42.192 40.800 -0.058 0.000 1.151 181 D HN 0.714 nan 8.370 nan 0.000 0.500 182 A N 5.211 127.961 122.820 -0.118 0.000 1.997 182 A HA -0.268 4.034 4.320 -0.029 0.000 0.221 182 A C 2.106 179.604 177.584 -0.143 0.000 1.172 182 A CA 1.536 53.490 52.037 -0.139 0.000 0.645 182 A CB -0.350 18.589 19.000 -0.100 0.000 0.813 182 A HN 0.771 nan 8.150 nan 0.000 0.454 183 R N -0.410 120.031 120.500 -0.098 0.000 2.200 183 R HA -0.039 4.283 4.340 -0.029 0.000 0.234 183 R C 1.332 177.570 176.300 -0.103 0.000 1.127 183 R CA 1.290 57.349 56.100 -0.069 0.000 0.989 183 R CB -0.212 30.071 30.300 -0.028 0.000 0.869 183 R HN 0.434 nan 8.270 nan 0.000 0.459 184 S N -0.016 115.570 115.700 -0.190 0.000 2.557 184 S HA 0.127 4.580 4.470 -0.029 0.000 0.223 184 S C -0.009 174.174 174.600 -0.695 0.000 0.969 184 S CA -0.218 57.793 58.200 -0.314 0.000 0.927 184 S CB 0.843 63.944 63.200 -0.165 0.000 0.806 184 S HN -0.081 nan 8.310 nan 0.000 0.489 185 V N 4.329 123.892 119.914 -0.585 0.000 2.348 185 V HA 0.288 4.390 4.120 -0.029 0.000 0.270 185 V C -0.506 175.239 176.094 -0.581 0.000 1.037 185 V CA -0.606 61.350 62.300 -0.573 0.000 0.872 185 V CB 0.378 31.966 31.823 -0.392 0.000 1.002 185 V HN 0.400 nan 8.190 nan 0.000 0.464 186 H N 4.276 123.231 119.070 -0.191 0.000 2.581 186 H HA 0.819 5.358 4.556 -0.028 0.000 0.308 186 H C 0.023 175.185 175.328 -0.276 0.000 1.040 186 H CA -0.243 55.664 56.048 -0.235 0.000 1.231 186 H CB 1.723 31.403 29.762 -0.137 0.000 1.396 186 H HN 0.756 nan 8.280 nan 0.000 0.467 187 A N 3.448 126.070 122.820 -0.330 0.000 2.594 187 A HA 0.654 4.957 4.320 -0.029 0.000 0.295 187 A C -1.893 175.467 177.584 -0.373 0.000 1.071 187 A CA -0.685 51.178 52.037 -0.290 0.000 0.685 187 A CB 1.674 20.484 19.000 -0.317 0.000 1.285 187 A HN 0.567 nan 8.150 nan 0.000 0.405 188 Y N 0.022 120.307 120.300 -0.025 0.000 2.512 188 Y HA 0.669 5.204 4.550 -0.024 0.000 0.348 188 Y C -0.171 175.596 175.900 -0.221 0.000 0.990 188 Y CA -0.702 57.345 58.100 -0.089 0.000 1.033 188 Y CB 2.431 40.808 38.460 -0.139 0.000 1.259 188 Y HN 0.542 nan 8.280 nan 0.000 0.461 189 I N 4.134 124.668 120.570 -0.060 0.000 2.382 189 I HA 0.416 4.569 4.170 -0.029 0.000 0.286 189 I C -0.687 175.228 176.117 -0.337 0.000 1.002 189 I CA -0.304 60.808 61.300 -0.312 0.000 1.135 189 I CB 1.166 39.054 38.000 -0.186 0.000 1.288 189 I HN 0.547 nan 8.210 nan 0.000 0.448 190 M N 3.729 122.910 119.600 -0.699 0.000 2.821 190 M HA 0.795 5.258 4.480 -0.029 0.000 0.304 190 M C 0.465 176.524 176.300 -0.402 0.000 1.233 190 M CA -0.484 54.469 55.300 -0.578 0.000 0.851 190 M CB 2.196 34.401 32.600 -0.659 0.000 1.723 190 M HN 0.758 nan 8.290 nan 0.000 0.493 191 G N 0.750 109.470 108.800 -0.132 0.000 2.500 191 G HA2 -0.143 3.800 3.960 -0.029 0.000 0.209 191 G HA3 -0.143 3.800 3.960 -0.029 0.000 0.209 191 G C -1.110 173.812 174.900 0.036 0.000 1.283 191 G CA -0.711 44.423 45.100 0.057 0.000 0.960 191 G HN 0.849 nan 8.290 nan 0.000 0.528 192 E N 0.279 120.513 120.200 0.057 0.000 2.257 192 E HA 0.317 4.650 4.350 -0.029 0.000 0.278 192 E C 0.359 176.995 176.600 0.061 0.000 1.049 192 E CA -0.412 56.020 56.400 0.054 0.000 0.876 192 E CB 0.223 29.941 29.700 0.030 0.000 1.035 192 E HN 0.704 nan 8.360 nan 0.000 0.419 193 H N 4.181 123.258 119.070 0.011 0.000 3.145 193 H HA 0.267 4.805 4.556 -0.030 0.000 0.288 193 H C 0.171 175.505 175.328 0.011 0.000 0.969 193 H CA 1.605 57.657 56.048 0.008 0.000 1.444 193 H CB 0.096 29.862 29.762 0.007 0.000 1.500 193 H HN 0.719 nan 8.280 nan 0.000 0.552 194 G N 3.923 112.436 108.800 -0.478 0.000 2.334 194 G HA2 -0.160 3.783 3.960 -0.029 0.000 0.249 194 G HA3 -0.160 3.783 3.960 -0.029 0.000 0.249 194 G C 0.145 174.934 174.900 -0.184 0.000 1.327 194 G CA -0.031 44.825 45.100 -0.407 0.000 0.979 194 G HN 0.490 nan 8.290 nan 0.000 0.471 195 D N 0.496 120.817 120.400 -0.131 0.000 2.221 195 D HA -0.102 4.521 4.640 -0.029 0.000 0.204 195 D C 2.466 178.757 176.300 -0.015 0.000 0.982 195 D CA 2.235 56.187 54.000 -0.081 0.000 0.857 195 D CB -0.141 40.611 40.800 -0.081 0.000 0.934 195 D HN 0.619 nan 8.370 nan 0.000 0.475 196 T N -1.317 113.240 114.554 0.004 0.000 3.086 196 T HA 0.037 4.369 4.350 -0.029 0.000 0.250 196 T C 0.655 175.447 174.700 0.155 0.000 1.074 196 T CA -0.502 61.633 62.100 0.058 0.000 0.988 196 T CB -0.095 68.788 68.868 0.025 0.000 0.988 196 T HN 0.232 nan 8.240 nan 0.000 0.530 197 E N 1.499 121.791 120.200 0.153 0.000 2.404 197 E HA 0.428 4.761 4.350 -0.029 0.000 0.261 197 E C -0.462 176.365 176.600 0.379 0.000 1.074 197 E CA -0.928 55.599 56.400 0.212 0.000 0.917 197 E CB 0.250 30.017 29.700 0.112 0.000 0.965 197 E HN 0.525 nan 8.360 nan 0.000 0.433 198 F N -1.681 118.253 119.950 -0.027 0.000 2.645 198 F HA 0.613 5.120 4.527 -0.033 0.000 0.310 198 F C -3.093 172.397 175.800 -0.518 0.000 1.102 198 F CA -3.406 54.423 58.000 -0.284 0.000 0.952 198 F CB 1.240 40.111 39.000 -0.216 0.000 1.326 198 F HN 0.223 nan 8.300 nan 0.000 0.456 199 P HA 0.271 nan 4.420 nan 0.000 0.294 199 P C -0.744 176.255 177.300 -0.501 0.000 1.294 199 P CA -0.395 62.135 63.100 -0.949 0.000 0.827 199 P CB 2.273 33.060 31.700 -1.521 0.000 0.992 200 V N 4.711 124.430 119.914 -0.325 0.000 2.008 200 V HA 0.040 4.143 4.120 -0.029 0.000 0.262 200 V C 1.348 177.499 176.094 0.095 0.000 1.580 200 V CA -0.066 62.227 62.300 -0.011 0.000 1.515 200 V CB -1.607 30.244 31.823 0.046 0.000 1.474 200 V HN 0.653 nan 8.190 nan 0.000 0.504 201 W N 1.780 123.174 121.300 0.157 0.000 2.304 201 W HA -0.308 4.335 4.660 -0.029 0.000 0.315 201 W C 2.816 179.428 176.519 0.155 0.000 1.233 201 W CA 1.753 59.190 57.345 0.154 0.000 1.261 201 W CB -0.369 29.173 29.460 0.136 0.000 1.150 201 W HN 0.638 nan 8.180 nan 0.000 0.494 202 S N -1.262 114.686 115.700 0.412 0.000 2.392 202 S HA -0.349 4.104 4.470 -0.029 0.000 0.232 202 S C 1.767 176.525 174.600 0.264 0.000 1.041 202 S CA 1.874 60.251 58.200 0.295 0.000 1.026 202 S CB -0.821 62.535 63.200 0.260 0.000 0.845 202 S HN 0.434 nan 8.310 nan 0.000 0.465 203 H N 1.542 120.727 119.070 0.191 0.000 2.582 203 H HA 0.516 5.054 4.556 -0.030 0.000 0.269 203 H C 1.045 176.458 175.328 0.141 0.000 0.962 203 H CA 0.573 56.716 56.048 0.159 0.000 1.230 203 H CB -0.369 29.493 29.762 0.166 0.000 1.445 203 H HN 0.565 nan 8.280 nan 0.000 0.528 204 A N 1.782 124.780 122.820 0.297 0.000 2.565 204 A HA 0.181 4.483 4.320 -0.029 0.000 0.237 204 A C 0.148 177.827 177.584 0.158 0.000 1.053 204 A CA 0.560 52.702 52.037 0.174 0.000 0.755 204 A CB -0.390 18.666 19.000 0.094 0.000 0.980 204 A HN 0.821 nan 8.150 nan 0.000 0.506 205 N N -0.290 118.472 118.700 0.103 0.000 2.708 205 N HA 0.637 5.360 4.740 -0.029 0.000 0.257 205 N C -1.400 174.085 175.510 -0.042 0.000 1.373 205 N CA -0.866 52.236 53.050 0.086 0.000 0.843 205 N CB 1.216 39.790 38.487 0.146 0.000 1.503 205 N HN 0.358 nan 8.380 nan 0.000 0.504 206 I N 0.602 121.129 120.570 -0.071 0.000 2.390 206 I HA 0.474 4.626 4.170 -0.029 0.000 0.283 206 I C 0.846 176.920 176.117 -0.071 0.000 1.016 206 I CA -0.679 60.466 61.300 -0.259 0.000 1.151 206 I CB 1.285 38.921 38.000 -0.606 0.000 1.293 206 I HN 1.050 nan 8.210 nan 0.000 0.458 207 G N 4.256 113.004 108.800 -0.087 0.000 2.203 207 G HA2 -0.185 3.758 3.960 -0.029 0.000 0.263 207 G HA3 -0.185 3.758 3.960 -0.029 0.000 0.263 207 G C 0.953 175.957 174.900 0.172 0.000 1.012 207 G CA 0.568 45.720 45.100 0.087 0.000 0.749 207 G HN 1.409 nan 8.290 nan 0.000 0.512 208 G N -3.347 105.578 108.800 0.207 0.000 2.201 208 G HA2 0.038 3.980 3.960 -0.029 0.000 0.212 208 G HA3 0.038 3.980 3.960 -0.029 0.000 0.212 208 G C 0.228 175.213 174.900 0.142 0.000 0.994 208 G CA 0.265 45.459 45.100 0.157 0.000 0.644 208 G HN 1.603 nan 8.290 nan 0.000 0.508 209 V N 2.291 122.316 119.914 0.186 0.000 2.370 209 V HA 0.572 4.675 4.120 -0.029 0.000 0.283 209 V C 1.037 177.260 176.094 0.215 0.000 1.023 209 V CA -0.201 62.228 62.300 0.214 0.000 0.857 209 V CB 1.344 33.366 31.823 0.332 0.000 0.985 209 V HN 0.274 nan 8.190 nan 0.000 0.443 210 T N 5.630 120.283 114.554 0.165 0.000 2.939 210 T HA 0.053 4.386 4.350 -0.029 0.000 0.319 210 T C 1.611 176.441 174.700 0.216 0.000 1.082 210 T CA -0.096 62.098 62.100 0.157 0.000 1.133 210 T CB 0.274 69.212 68.868 0.116 0.000 1.019 210 T HN 0.408 nan 8.240 nan 0.000 0.548 211 I N 2.081 122.777 120.570 0.209 0.000 2.208 211 I HA -0.197 3.955 4.170 -0.029 0.000 0.245 211 I C 2.678 178.925 176.117 0.216 0.000 1.097 211 I CA 1.525 62.962 61.300 0.229 0.000 1.363 211 I CB -1.880 36.296 38.000 0.293 0.000 1.051 211 I HN 0.778 nan 8.210 nan 0.000 0.413 212 A N 0.642 123.561 122.820 0.165 0.000 1.865 212 A HA -0.206 4.097 4.320 -0.029 0.000 0.217 212 A C 2.184 179.835 177.584 0.111 0.000 1.191 212 A CA 1.626 53.728 52.037 0.108 0.000 0.623 212 A CB -0.503 18.550 19.000 0.089 0.000 0.826 212 A HN 0.368 nan 8.150 nan 0.000 0.444 213 E N -1.163 119.114 120.200 0.128 0.000 2.150 213 E HA -0.168 4.165 4.350 -0.029 0.000 0.193 213 E C 1.813 178.482 176.600 0.115 0.000 0.985 213 E CA 0.624 57.080 56.400 0.094 0.000 0.814 213 E CB -0.404 29.349 29.700 0.088 0.000 0.752 213 E HN 0.878 nan 8.360 nan 0.000 0.466 214 W N 1.369 122.706 121.300 0.062 0.000 2.388 214 W HA -0.134 4.508 4.660 -0.029 0.000 0.294 214 W C 1.764 178.360 176.519 0.128 0.000 1.212 214 W CA 1.022 58.445 57.345 0.130 0.000 1.271 214 W CB 0.010 29.542 29.460 0.120 0.000 1.126 214 W HN -0.125 nan 8.180 nan 0.000 0.535 215 V N 1.208 121.284 119.914 0.271 0.000 2.323 215 V HA -0.277 3.826 4.120 -0.029 0.000 0.244 215 V C 2.398 178.513 176.094 0.035 0.000 1.041 215 V CA 2.009 64.405 62.300 0.159 0.000 1.025 215 V CB -0.791 31.089 31.823 0.095 0.000 0.656 215 V HN 0.009 nan 8.190 nan 0.000 0.451 216 K N 0.397 120.799 120.400 0.003 0.000 2.113 216 K HA -0.171 4.131 4.320 -0.029 0.000 0.208 216 K C 2.083 178.604 176.600 -0.132 0.000 1.047 216 K CA 1.652 57.909 56.287 -0.049 0.000 0.928 216 K CB -0.335 32.141 32.500 -0.040 0.000 0.716 216 K HN 0.493 nan 8.250 nan 0.000 0.446 217 A N 0.408 123.088 122.820 -0.233 0.000 2.132 217 A HA -0.031 4.271 4.320 -0.029 0.000 0.213 217 A C 0.239 177.346 177.584 -0.795 0.000 1.154 217 A CA 0.540 52.274 52.037 -0.504 0.000 0.753 217 A CB 0.108 18.726 19.000 -0.637 0.000 0.826 217 A HN 0.231 nan 8.150 nan 0.000 0.469 218 H N -1.404 117.546 119.070 -0.199 0.000 2.651 218 H HA 0.207 4.746 4.556 -0.029 0.000 0.252 218 H C -2.408 172.901 175.328 -0.031 0.000 1.365 218 H CA -1.510 54.453 56.048 -0.142 0.000 1.539 218 H CB 0.829 30.465 29.762 -0.211 0.000 1.621 218 H HN 0.149 nan 8.280 nan 0.000 0.526 219 P HA -0.201 nan 4.420 nan 0.000 0.218 219 P C 1.731 179.065 177.300 0.057 0.000 1.146 219 P CA 1.160 64.279 63.100 0.032 0.000 0.813 219 P CB 0.407 32.108 31.700 0.001 0.000 0.778 220 E N -0.251 119.994 120.200 0.076 0.000 2.331 220 E HA -0.150 4.183 4.350 -0.029 0.000 0.199 220 E C 0.487 177.137 176.600 0.082 0.000 1.008 220 E CA 0.919 57.362 56.400 0.071 0.000 0.843 220 E CB -0.652 29.092 29.700 0.073 0.000 0.761 220 E HN 0.215 nan 8.360 nan 0.000 0.507 221 I N 2.933 123.575 120.570 0.120 0.000 2.241 221 I HA 0.165 4.318 4.170 -0.029 0.000 0.294 221 I C 0.011 176.172 176.117 0.074 0.000 1.145 221 I CA -0.717 60.656 61.300 0.121 0.000 1.261 221 I CB -0.155 37.975 38.000 0.218 0.000 1.475 221 I HN -0.192 nan 8.210 nan 0.000 0.533 222 K N 3.450 123.876 120.400 0.044 0.000 2.448 222 K HA -0.022 4.281 4.320 -0.029 0.000 0.278 222 K C 1.228 177.820 176.600 -0.014 0.000 1.009 222 K CA 0.226 56.523 56.287 0.017 0.000 0.995 222 K CB 0.637 33.148 32.500 0.018 0.000 0.917 222 K HN 0.363 nan 8.250 nan 0.000 0.481 223 E N 1.606 121.780 120.200 -0.043 0.000 2.106 223 E HA -0.201 4.131 4.350 -0.029 0.000 0.192 223 E C 1.032 177.577 176.600 -0.092 0.000 0.984 223 E CA 1.551 57.885 56.400 -0.109 0.000 0.806 223 E CB 0.202 29.835 29.700 -0.112 0.000 0.750 223 E HN 0.729 nan 8.360 nan 0.000 0.458 224 D N 0.480 120.860 120.400 -0.033 0.000 2.144 224 D HA -0.209 4.414 4.640 -0.029 0.000 0.200 224 D C 1.458 177.778 176.300 0.034 0.000 0.978 224 D CA 0.963 54.963 54.000 0.001 0.000 0.833 224 D CB -0.217 40.590 40.800 0.012 0.000 0.961 224 D HN 0.121 nan 8.370 nan 0.000 0.470 225 K N 0.270 120.690 120.400 0.034 0.000 2.097 225 K HA -0.006 4.297 4.320 -0.029 0.000 0.205 225 K C 2.549 179.215 176.600 0.110 0.000 1.050 225 K CA 0.547 56.873 56.287 0.066 0.000 0.938 225 K CB -0.033 32.500 32.500 0.055 0.000 0.718 225 K HN 0.206 nan 8.250 nan 0.000 0.442 226 L N 0.528 121.797 121.223 0.076 0.000 2.017 226 L HA -0.196 4.126 4.340 -0.029 0.000 0.208 226 L C 2.380 179.458 176.870 0.347 0.000 1.073 226 L CA 0.965 55.900 54.840 0.158 0.000 0.745 226 L CB -0.643 41.322 42.059 -0.156 0.000 0.894 226 L HN -0.046 nan 8.230 nan 0.000 0.432 227 V N 0.244 120.274 119.914 0.193 0.000 2.324 227 V HA -0.354 3.748 4.120 -0.029 0.000 0.250 227 V C 2.598 178.900 176.094 0.348 0.000 1.060 227 V CA 2.154 64.644 62.300 0.316 0.000 1.042 227 V CB -0.619 31.298 31.823 0.156 0.000 0.650 227 V HN 0.468 nan 8.190 nan 0.000 0.450 228 K N -0.379 120.157 120.400 0.225 0.000 2.097 228 K HA -0.181 4.122 4.320 -0.029 0.000 0.205 228 K C 2.261 178.977 176.600 0.193 0.000 1.050 228 K CA 1.720 58.110 56.287 0.173 0.000 0.938 228 K CB -0.193 32.377 32.500 0.115 0.000 0.718 228 K HN 0.434 nan 8.250 nan 0.000 0.442 229 M N 0.452 120.208 119.600 0.261 0.000 2.080 229 M HA -0.207 4.256 4.480 -0.029 0.000 0.260 229 M C 1.961 178.460 176.300 0.332 0.000 1.068 229 M CA 1.759 57.231 55.300 0.286 0.000 1.109 229 M CB -0.326 32.484 32.600 0.351 0.000 1.342 229 M HN 0.237 nan 8.290 nan 0.000 0.405 230 F N 1.568 121.710 119.950 0.320 0.000 2.095 230 F HA -0.217 4.294 4.527 -0.028 0.000 0.298 230 F C 1.918 177.729 175.800 0.019 0.000 1.104 230 F CA 2.197 60.246 58.000 0.082 0.000 1.232 230 F CB -0.719 38.320 39.000 0.065 0.000 0.987 230 F HN 0.296 nan 8.300 nan 0.000 0.475 231 E N -0.063 120.019 120.200 -0.197 0.000 2.085 231 E HA -0.243 4.089 4.350 -0.029 0.000 0.194 231 E C 1.876 178.334 176.600 -0.236 0.000 0.994 231 E CA 1.498 57.709 56.400 -0.315 0.000 0.801 231 E CB -0.372 29.306 29.700 -0.038 0.000 0.743 231 E HN 0.480 nan 8.360 nan 0.000 0.453 232 D N 0.277 120.628 120.400 -0.083 0.000 2.178 232 D HA -0.110 4.512 4.640 -0.029 0.000 0.201 232 D C 2.059 178.320 176.300 -0.064 0.000 0.980 232 D CA 0.715 54.693 54.000 -0.036 0.000 0.842 232 D CB -0.056 40.761 40.800 0.029 0.000 0.948 232 D HN 0.044 nan 8.370 nan 0.000 0.472 233 V N 0.807 120.663 119.914 -0.097 0.000 2.453 233 V HA -0.142 3.960 4.120 -0.029 0.000 0.247 233 V C 2.532 178.524 176.094 -0.171 0.000 1.048 233 V CA 1.181 63.433 62.300 -0.081 0.000 1.049 233 V CB -0.347 31.464 31.823 -0.021 0.000 0.672 233 V HN 0.114 nan 8.190 nan 0.000 0.457 234 R N 0.146 120.407 120.500 -0.397 0.000 2.092 234 R HA -0.139 4.183 4.340 -0.029 0.000 0.231 234 R C 1.580 177.762 176.300 -0.197 0.000 1.119 234 R CA 1.721 57.585 56.100 -0.392 0.000 0.970 234 R CB -0.117 29.716 30.300 -0.778 0.000 0.864 234 R HN 0.492 nan 8.270 nan 0.000 0.440 235 D N -0.023 120.287 120.400 -0.150 0.000 2.350 235 D HA 0.065 4.688 4.640 -0.029 0.000 0.213 235 D C 1.513 177.846 176.300 0.056 0.000 1.031 235 D CA 0.624 54.610 54.000 -0.023 0.000 0.861 235 D CB 0.322 41.122 40.800 0.001 0.000 0.926 235 D HN 0.268 nan 8.370 nan 0.000 0.520 236 A N 1.559 124.384 122.820 0.008 0.000 1.927 236 A HA -0.211 4.092 4.320 -0.029 0.000 0.220 236 A C 2.339 179.935 177.584 0.020 0.000 1.185 236 A CA 2.236 54.281 52.037 0.013 0.000 0.639 236 A CB -0.627 18.375 19.000 0.003 0.000 0.820 236 A HN 0.260 nan 8.150 nan 0.000 0.451 237 A N -1.707 121.139 122.820 0.044 0.000 1.972 237 A HA -0.074 4.229 4.320 -0.029 0.000 0.219 237 A C 2.107 179.728 177.584 0.062 0.000 1.169 237 A CA 1.695 53.763 52.037 0.050 0.000 0.635 237 A CB -0.706 18.343 19.000 0.082 0.000 0.810 237 A HN 0.852 nan 8.150 nan 0.000 0.446 238 Y N 0.546 120.831 120.300 -0.025 0.000 2.163 238 Y HA -0.118 4.414 4.550 -0.029 0.000 0.288 238 Y C 2.199 178.087 175.900 -0.020 0.000 1.136 238 Y CA 1.897 59.983 58.100 -0.024 0.000 1.147 238 Y CB -0.195 38.244 38.460 -0.035 0.000 0.987 238 Y HN 0.276 nan 8.280 nan 0.000 0.509 239 E N 0.694 120.746 120.200 -0.247 0.000 2.077 239 E HA -0.180 4.153 4.350 -0.029 0.000 0.193 239 E C 2.331 178.797 176.600 -0.222 0.000 0.989 239 E CA 1.674 57.891 56.400 -0.305 0.000 0.800 239 E CB -0.381 29.251 29.700 -0.113 0.000 0.746 239 E HN 0.640 nan 8.360 nan 0.000 0.452 240 I N 0.679 121.168 120.570 -0.135 0.000 2.202 240 I HA -0.243 3.910 4.170 -0.029 0.000 0.242 240 I C 2.388 178.438 176.117 -0.112 0.000 1.091 240 I CA 0.843 62.076 61.300 -0.111 0.000 1.368 240 I CB -0.278 37.666 38.000 -0.092 0.000 1.058 240 I HN 0.032 nan 8.210 nan 0.000 0.410 241 I N 0.671 121.178 120.570 -0.104 0.000 2.361 241 I HA -0.294 3.858 4.170 -0.029 0.000 0.251 241 I C 2.590 178.642 176.117 -0.108 0.000 1.133 241 I CA 1.330 62.589 61.300 -0.068 0.000 1.413 241 I CB -0.415 37.572 38.000 -0.022 0.000 1.073 241 I HN 0.225 nan 8.210 nan 0.000 0.424 242 K N 1.214 121.485 120.400 -0.216 0.000 2.025 242 K HA -0.139 4.164 4.320 -0.029 0.000 0.207 242 K C 2.125 178.648 176.600 -0.128 0.000 1.049 242 K CA 1.328 57.482 56.287 -0.221 0.000 0.933 242 K CB 0.048 32.314 32.500 -0.390 0.000 0.714 242 K HN 0.238 nan 8.250 nan 0.000 0.438 243 L N 0.257 121.408 121.223 -0.119 0.000 2.049 243 L HA -0.069 4.254 4.340 -0.029 0.000 0.203 243 L C 2.612 179.454 176.870 -0.047 0.000 1.074 243 L CA 1.144 55.939 54.840 -0.075 0.000 0.749 243 L CB -0.272 41.743 42.059 -0.073 0.000 0.907 243 L HN 0.070 nan 8.230 nan 0.000 0.439 244 K N -0.617 119.755 120.400 -0.046 0.000 2.356 244 K HA 0.041 4.343 4.320 -0.029 0.000 0.195 244 K C 1.261 177.873 176.600 0.019 0.000 1.037 244 K CA 0.791 57.070 56.287 -0.013 0.000 1.014 244 K CB 0.525 32.999 32.500 -0.043 0.000 0.815 244 K HN 0.377 nan 8.250 nan 0.000 0.507 245 G N 0.080 108.880 108.800 0.001 0.000 2.234 245 G HA2 -0.229 3.713 3.960 -0.029 0.000 0.235 245 G HA3 -0.229 3.713 3.960 -0.029 0.000 0.235 245 G C 0.032 174.964 174.900 0.052 0.000 0.997 245 G CA 0.195 45.306 45.100 0.020 0.000 0.623 245 G HN 0.703 nan 8.290 nan 0.000 0.514 246 A N -1.618 121.257 122.820 0.091 0.000 2.586 246 A HA 0.848 5.151 4.320 -0.029 0.000 0.291 246 A C -0.520 177.138 177.584 0.123 0.000 1.062 246 A CA 0.595 52.728 52.037 0.160 0.000 0.666 246 A CB 0.819 19.970 19.000 0.251 0.000 1.281 246 A HN 1.178 nan 8.150 nan 0.000 0.421 247 T N 1.030 115.674 114.554 0.150 0.000 2.841 247 T HA 0.669 5.002 4.350 -0.029 0.000 0.283 247 T C -0.140 174.648 174.700 0.145 0.000 1.000 247 T CA 0.214 62.294 62.100 -0.033 0.000 0.977 247 T CB 0.687 69.553 68.868 -0.003 0.000 0.979 247 T HN 1.111 nan 8.240 nan 0.000 0.446 248 F N -1.621 118.240 119.950 -0.149 0.000 2.592 248 F HA 0.290 4.799 4.527 -0.029 0.000 0.357 248 F C 1.374 177.100 175.800 -0.123 0.000 0.808 248 F CA -0.667 57.228 58.000 -0.174 0.000 1.020 248 F CB -0.501 38.342 39.000 -0.261 0.000 0.951 248 F HN 0.399 nan 8.300 nan 0.000 0.642 249 Y N 2.623 122.911 120.300 -0.020 0.000 2.114 249 Y HA 0.033 4.566 4.550 -0.029 0.000 0.282 249 Y C 2.719 178.645 175.900 0.043 0.000 1.165 249 Y CA 1.526 59.651 58.100 0.041 0.000 1.148 249 Y CB -1.294 37.136 38.460 -0.050 0.000 0.972 249 Y HN 0.256 nan 8.280 nan 0.000 0.504 250 G N -0.147 108.741 108.800 0.146 0.000 2.453 250 G HA2 -0.281 3.662 3.960 -0.029 0.000 0.215 250 G HA3 -0.281 3.662 3.960 -0.029 0.000 0.215 250 G C 1.746 176.701 174.900 0.091 0.000 1.201 250 G CA 1.122 46.281 45.100 0.097 0.000 0.784 250 G HN 0.367 nan 8.290 nan 0.000 0.545 251 I N 1.898 122.514 120.570 0.077 0.000 2.194 251 I HA -0.124 4.028 4.170 -0.029 0.000 0.246 251 I C 2.950 179.127 176.117 0.100 0.000 1.093 251 I CA 1.491 62.827 61.300 0.060 0.000 1.355 251 I CB -0.442 37.588 38.000 0.051 0.000 1.046 251 I HN 0.197 nan 8.210 nan 0.000 0.413 252 A N -1.018 121.899 122.820 0.162 0.000 1.933 252 A HA -0.196 4.107 4.320 -0.029 0.000 0.218 252 A C 2.314 180.043 177.584 0.243 0.000 1.175 252 A CA 2.381 54.562 52.037 0.241 0.000 0.628 252 A CB -1.321 17.854 19.000 0.290 0.000 0.814 252 A HN 0.503 nan 8.150 nan 0.000 0.444 253 T N 0.169 114.828 114.554 0.176 0.000 2.770 253 T HA 0.070 4.402 4.350 -0.029 0.000 0.263 253 T C 2.256 177.025 174.700 0.114 0.000 1.039 253 T CA 1.378 63.555 62.100 0.129 0.000 1.142 253 T CB -0.438 68.485 68.868 0.091 0.000 0.868 253 T HN 0.568 nan 8.240 nan 0.000 0.435 254 A N 1.268 124.143 122.820 0.092 0.000 1.933 254 A HA 0.013 4.315 4.320 -0.029 0.000 0.218 254 A C 2.182 179.815 177.584 0.081 0.000 1.175 254 A CA 1.050 53.128 52.037 0.068 0.000 0.628 254 A CB -0.767 18.254 19.000 0.035 0.000 0.814 254 A HN 0.321 nan 8.150 nan 0.000 0.444 255 L N -0.473 120.809 121.223 0.100 0.000 2.083 255 L HA -0.107 4.216 4.340 -0.029 0.000 0.209 255 L C 2.885 179.899 176.870 0.241 0.000 1.083 255 L CA 1.786 56.673 54.840 0.078 0.000 0.752 255 L CB -1.022 41.010 42.059 -0.046 0.000 0.899 255 L HN 0.408 nan 8.230 nan 0.000 0.433 256 A N -1.099 121.920 122.820 0.333 0.000 1.898 256 A HA -0.194 4.109 4.320 -0.029 0.000 0.216 256 A C 2.511 180.188 177.584 0.154 0.000 1.181 256 A CA 1.330 53.536 52.037 0.281 0.000 0.620 256 A CB -0.480 18.596 19.000 0.127 0.000 0.819 256 A HN 0.294 nan 8.150 nan 0.000 0.442 257 R N 0.112 120.678 120.500 0.110 0.000 2.083 257 R HA -0.117 4.206 4.340 -0.029 0.000 0.237 257 R C 1.990 178.338 176.300 0.080 0.000 1.137 257 R CA 1.938 58.083 56.100 0.076 0.000 0.951 257 R CB -0.642 29.694 30.300 0.060 0.000 0.851 257 R HN 0.597 nan 8.270 nan 0.000 0.434 258 I N 0.669 121.289 120.570 0.083 0.000 2.194 258 I HA -0.299 3.854 4.170 -0.029 0.000 0.246 258 I C 2.330 178.500 176.117 0.088 0.000 1.093 258 I CA 1.557 62.901 61.300 0.074 0.000 1.355 258 I CB -0.324 37.711 38.000 0.058 0.000 1.046 258 I HN 0.122 nan 8.210 nan 0.000 0.413 259 S N 0.261 116.035 115.700 0.124 0.000 2.383 259 S HA -0.229 4.224 4.470 -0.029 0.000 0.229 259 S C 2.000 176.662 174.600 0.103 0.000 1.030 259 S CA 1.344 59.629 58.200 0.142 0.000 1.002 259 S CB -0.250 63.099 63.200 0.247 0.000 0.829 259 S HN 0.394 nan 8.310 nan 0.000 0.467 260 K N 1.363 121.815 120.400 0.087 0.000 2.057 260 K HA 0.009 4.311 4.320 -0.029 0.000 0.206 260 K C 2.268 178.901 176.600 0.055 0.000 1.050 260 K CA 1.062 57.385 56.287 0.060 0.000 0.935 260 K CB -0.328 32.200 32.500 0.047 0.000 0.715 260 K HN 0.301 nan 8.250 nan 0.000 0.439 261 A N 1.337 124.192 122.820 0.058 0.000 1.933 261 A HA -0.123 4.179 4.320 -0.029 0.000 0.218 261 A C 2.032 179.648 177.584 0.054 0.000 1.175 261 A CA 1.274 53.342 52.037 0.052 0.000 0.628 261 A CB -0.440 18.593 19.000 0.054 0.000 0.814 261 A HN 0.320 nan 8.150 nan 0.000 0.444 262 I N -0.578 120.030 120.570 0.063 0.000 2.162 262 I HA -0.206 3.946 4.170 -0.029 0.000 0.238 262 I C 2.343 178.496 176.117 0.060 0.000 1.076 262 I CA 1.064 62.403 61.300 0.066 0.000 1.353 262 I CB -0.398 37.650 38.000 0.079 0.000 1.063 262 I HN 0.261 nan 8.210 nan 0.000 0.408 263 L N 0.613 121.874 121.223 0.063 0.000 2.079 263 L HA -0.197 4.125 4.340 -0.029 0.000 0.210 263 L C 1.400 178.296 176.870 0.044 0.000 1.081 263 L CA 1.193 56.067 54.840 0.056 0.000 0.752 263 L CB -0.645 41.449 42.059 0.058 0.000 0.896 263 L HN 0.345 nan 8.230 nan 0.000 0.433 264 N N -0.125 118.599 118.700 0.041 0.000 2.313 264 N HA -0.035 4.687 4.740 -0.029 0.000 0.207 264 N C -0.104 175.425 175.510 0.032 0.000 1.141 264 N CA 0.214 53.284 53.050 0.033 0.000 0.830 264 N CB -0.137 38.368 38.487 0.030 0.000 1.008 264 N HN 0.134 nan 8.380 nan 0.000 0.481 265 D N 1.036 121.457 120.400 0.035 0.000 2.692 265 D HA -0.202 4.420 4.640 -0.029 0.000 0.233 265 D C 0.917 177.235 176.300 0.030 0.000 1.172 265 D CA 0.567 54.587 54.000 0.032 0.000 0.636 265 D CB -0.692 40.124 40.800 0.027 0.000 1.028 265 D HN 0.372 nan 8.370 nan 0.000 0.419 266 E N 0.405 120.625 120.200 0.033 0.000 2.106 266 E HA -0.132 4.200 4.350 -0.029 0.000 0.192 266 E C 0.532 177.151 176.600 0.031 0.000 0.984 266 E CA 0.756 57.175 56.400 0.032 0.000 0.806 266 E CB 0.126 29.848 29.700 0.035 0.000 0.750 266 E HN 0.445 nan 8.360 nan 0.000 0.458 267 N N -0.299 118.420 118.700 0.032 0.000 2.756 267 N HA -0.179 4.543 4.740 -0.029 0.000 0.248 267 N C -0.950 174.580 175.510 0.034 0.000 1.062 267 N CA 0.745 53.813 53.050 0.030 0.000 0.696 267 N CB -1.579 36.923 38.487 0.024 0.000 0.946 267 N HN 0.184 nan 8.380 nan 0.000 0.548 268 A N -0.518 122.326 122.820 0.040 0.000 2.271 268 A HA 0.661 4.964 4.320 -0.029 0.000 0.288 268 A C 0.540 178.155 177.584 0.052 0.000 1.094 268 A CA -0.356 51.708 52.037 0.046 0.000 0.828 268 A CB 1.112 20.141 19.000 0.049 0.000 1.091 268 A HN 0.080 nan 8.150 nan 0.000 0.493 269 V N 2.054 122.008 119.914 0.066 0.000 2.347 269 V HA 0.470 4.572 4.120 -0.029 0.000 0.280 269 V C -0.350 175.811 176.094 0.111 0.000 1.021 269 V CA 0.030 62.380 62.300 0.083 0.000 0.847 269 V CB 0.318 32.206 31.823 0.109 0.000 0.990 269 V HN 0.666 nan 8.190 nan 0.000 0.444 270 L N 6.425 127.702 121.223 0.090 0.000 2.409 270 L HA 0.534 4.857 4.340 -0.029 0.000 0.262 270 L C -2.695 174.215 176.870 0.067 0.000 0.992 270 L CA -1.938 52.961 54.840 0.098 0.000 0.817 270 L CB 3.314 45.415 42.059 0.070 0.000 1.350 270 L HN 0.354 nan 8.230 nan 0.000 0.411 271 P HA 0.252 nan 4.420 nan 0.000 0.252 271 P C -0.808 176.496 177.300 0.007 0.000 1.727 271 P CA 0.157 63.264 63.100 0.012 0.000 1.134 271 P CB 0.029 31.769 31.700 0.067 0.000 1.876 272 L N 0.384 121.613 121.223 0.009 0.000 2.376 272 L HA 0.436 4.759 4.340 -0.029 0.000 0.267 272 L C 0.758 177.658 176.870 0.049 0.000 1.035 272 L CA -0.885 53.974 54.840 0.030 0.000 0.800 272 L CB 0.737 42.827 42.059 0.051 0.000 1.290 272 L HN -0.010 nan 8.230 nan 0.000 0.462 273 S N 1.312 117.062 115.700 0.083 0.000 2.411 273 S HA 0.369 4.822 4.470 -0.029 0.000 0.304 273 S C -0.215 174.564 174.600 0.299 0.000 1.098 273 S CA -0.620 57.670 58.200 0.150 0.000 1.068 273 S CB 0.194 63.466 63.200 0.120 0.000 1.032 273 S HN 0.366 nan 8.310 nan 0.000 0.511 274 V N 1.659 121.702 119.914 0.215 0.000 3.019 274 V HA 0.577 4.680 4.120 -0.029 0.000 0.317 274 V C -0.640 175.328 176.094 -0.210 0.000 1.094 274 V CA -1.345 61.043 62.300 0.147 0.000 1.000 274 V CB 0.967 32.823 31.823 0.055 0.000 1.060 274 V HN 0.674 nan 8.190 nan 0.000 0.443 275 Y N 3.369 123.253 120.300 -0.693 0.000 2.480 275 Y HA 0.426 4.954 4.550 -0.036 0.000 0.341 275 Y C 0.485 176.112 175.900 -0.454 0.000 1.031 275 Y CA -0.530 56.986 58.100 -0.972 0.000 1.295 275 Y CB 0.885 38.669 38.460 -1.128 0.000 1.162 275 Y HN 0.605 nan 8.280 nan 0.000 0.523 276 M N 5.831 125.238 119.600 -0.322 0.000 2.188 276 M HA 0.078 4.541 4.480 -0.029 0.000 0.354 276 M C -0.668 175.676 176.300 0.073 0.000 1.342 276 M CA 0.456 55.704 55.300 -0.086 0.000 1.117 276 M CB 0.454 32.986 32.600 -0.113 0.000 1.670 276 M HN 0.630 nan 8.290 nan 0.000 0.466 277 D N 2.267 122.709 120.400 0.069 0.000 2.735 277 D HA 0.404 5.027 4.640 -0.029 0.000 0.291 277 D C 0.988 177.296 176.300 0.013 0.000 1.205 277 D CA 0.422 54.457 54.000 0.059 0.000 0.777 277 D CB 0.926 41.734 40.800 0.013 0.000 1.234 277 D HN 0.941 nan 8.370 nan 0.000 0.520 278 G N 1.493 110.302 108.800 0.015 0.000 2.399 278 G HA2 -0.287 3.656 3.960 -0.029 0.000 0.216 278 G HA3 -0.287 3.656 3.960 -0.029 0.000 0.216 278 G C 0.445 175.337 174.900 -0.014 0.000 1.096 278 G CA -0.509 44.590 45.100 -0.002 0.000 0.650 278 G HN 0.377 nan 8.290 nan 0.000 0.512 279 Q N 0.096 119.878 119.800 -0.029 0.000 2.308 279 Q HA 0.405 4.727 4.340 -0.029 0.000 0.313 279 Q C 0.618 176.634 176.000 0.025 0.000 1.075 279 Q CA 0.933 56.669 55.803 -0.113 0.000 0.995 279 Q CB -0.284 28.400 28.738 -0.090 0.000 1.107 279 Q HN 0.782 nan 8.270 nan 0.000 0.380 280 Y N 0.283 120.572 120.300 -0.017 0.000 4.753 280 Y HA -0.320 4.225 4.550 -0.008 0.000 0.232 280 Y C 1.383 177.275 175.900 -0.013 0.000 1.029 280 Y CA 1.218 59.312 58.100 -0.010 0.000 1.996 280 Y CB -1.890 36.568 38.460 -0.005 0.000 1.602 280 Y HN 0.983 nan 8.280 nan 0.000 0.621 281 G N -0.724 108.121 108.800 0.076 0.000 2.184 281 G HA2 -0.340 3.603 3.960 -0.029 0.000 0.264 281 G HA3 -0.340 3.603 3.960 -0.029 0.000 0.264 281 G C 0.246 175.173 174.900 0.045 0.000 0.975 281 G CA 0.262 45.390 45.100 0.046 0.000 0.642 281 G HN 0.492 nan 8.290 nan 0.000 0.536 282 L N 0.383 121.647 121.223 0.068 0.000 2.436 282 L HA 0.493 4.815 4.340 -0.029 0.000 0.265 282 L C 0.297 177.173 176.870 0.010 0.000 1.168 282 L CA -0.532 54.327 54.840 0.031 0.000 0.815 282 L CB 0.689 42.767 42.059 0.031 0.000 1.109 282 L HN 0.116 nan 8.230 nan 0.000 0.462 283 N N 1.080 119.773 118.700 -0.013 0.000 2.308 283 N HA 0.138 4.861 4.740 -0.029 0.000 0.283 283 N C -1.443 174.042 175.510 -0.040 0.000 1.105 283 N CA -0.533 52.514 53.050 -0.004 0.000 0.840 283 N CB 2.246 40.748 38.487 0.025 0.000 1.633 283 N HN 0.576 nan 8.380 nan 0.000 0.476 284 D N 1.125 121.498 120.400 -0.045 0.000 2.737 284 D HA -0.162 4.461 4.640 -0.029 0.000 0.238 284 D C -0.132 176.051 176.300 -0.195 0.000 1.157 284 D CA 1.052 54.995 54.000 -0.094 0.000 0.694 284 D CB -1.122 39.758 40.800 0.133 0.000 1.021 284 D HN 0.591 nan 8.370 nan 0.000 0.420 285 I N -4.578 115.683 120.570 -0.515 0.000 3.021 285 I HA 0.508 4.661 4.170 -0.029 0.000 0.305 285 I C -1.553 174.331 176.117 -0.389 0.000 1.434 285 I CA -1.226 59.943 61.300 -0.219 0.000 0.969 285 I CB 1.595 39.512 38.000 -0.138 0.000 1.328 285 I HN -0.218 nan 8.210 nan 0.000 0.486 286 Y N 3.710 123.945 120.300 -0.110 0.000 2.341 286 Y HA 0.810 5.348 4.550 -0.020 0.000 0.337 286 Y C -0.082 175.790 175.900 -0.048 0.000 1.014 286 Y CA -0.292 57.748 58.100 -0.101 0.000 1.111 286 Y CB 1.815 40.269 38.460 -0.011 0.000 1.194 286 Y HN 0.515 nan 8.280 nan 0.000 0.462 287 I N 0.485 121.102 120.570 0.079 0.000 3.352 287 I HA 0.704 4.856 4.170 -0.029 0.000 0.316 287 I C -0.495 175.641 176.117 0.031 0.000 1.214 287 I CA -1.127 60.199 61.300 0.044 0.000 0.934 287 I CB 2.331 40.322 38.000 -0.014 0.000 1.310 287 I HN 0.669 nan 8.210 nan 0.000 0.475 288 G N 1.088 109.885 108.800 -0.005 0.000 2.322 288 G HA2 0.569 4.512 3.960 -0.029 0.000 0.309 288 G HA3 0.569 4.512 3.960 -0.029 0.000 0.309 288 G C -0.956 173.875 174.900 -0.114 0.000 1.121 288 G CA -0.075 45.005 45.100 -0.034 0.000 0.886 288 G HN 0.570 nan 8.290 nan 0.000 0.447 289 T N 2.466 116.958 114.554 -0.104 0.000 2.840 289 T HA 0.569 4.902 4.350 -0.029 0.000 0.317 289 T C -2.963 171.626 174.700 -0.184 0.000 1.401 289 T CA -0.915 61.087 62.100 -0.164 0.000 1.028 289 T CB 1.947 70.791 68.868 -0.041 0.000 1.317 289 T HN 0.220 nan 8.240 nan 0.000 0.495 290 P HA 0.473 nan 4.420 nan 0.000 0.266 290 P C -1.443 175.772 177.300 -0.141 0.000 1.193 290 P CA 0.052 62.934 63.100 -0.363 0.000 0.770 290 P CB 0.451 31.727 31.700 -0.707 0.000 0.836 291 A N 2.074 124.859 122.820 -0.059 0.000 2.604 291 A HA 0.523 4.826 4.320 -0.029 0.000 0.295 291 A C -1.260 176.330 177.584 0.011 0.000 1.067 291 A CA -0.545 51.482 52.037 -0.017 0.000 0.683 291 A CB 0.993 19.995 19.000 0.004 0.000 1.281 291 A HN 0.242 nan 8.150 nan 0.000 0.407 292 V N 2.167 122.089 119.914 0.014 0.000 2.432 292 V HA 0.538 4.641 4.120 -0.029 0.000 0.275 292 V C -0.004 176.109 176.094 0.032 0.000 1.043 292 V CA -0.162 62.153 62.300 0.025 0.000 0.925 292 V CB 1.111 32.945 31.823 0.018 0.000 0.985 292 V HN 0.730 nan 8.190 nan 0.000 0.466 293 I N 5.205 125.799 120.570 0.040 0.000 2.533 293 I HA 0.593 4.746 4.170 -0.029 0.000 0.290 293 I C -0.612 175.532 176.117 0.046 0.000 1.056 293 I CA -0.287 61.041 61.300 0.048 0.000 1.057 293 I CB 1.977 40.011 38.000 0.057 0.000 1.240 293 I HN 0.933 nan 8.210 nan 0.000 0.423 294 N N 5.252 123.980 118.700 0.046 0.000 3.343 294 N HA 0.379 5.102 4.740 -0.029 0.000 0.330 294 N C 0.356 175.895 175.510 0.048 0.000 1.560 294 N CA -0.948 52.127 53.050 0.043 0.000 0.752 294 N CB 0.240 38.747 38.487 0.033 0.000 1.863 294 N HN 0.456 nan 8.380 nan 0.000 0.636 295 R N -0.767 119.758 120.500 0.042 0.000 2.249 295 R HA -0.001 4.322 4.340 -0.029 0.000 0.230 295 R C -0.406 175.920 176.300 0.044 0.000 1.121 295 R CA 1.153 57.279 56.100 0.044 0.000 0.997 295 R CB -0.474 29.847 30.300 0.035 0.000 0.867 295 R HN 0.525 nan 8.270 nan 0.000 0.465 296 N N 0.274 118.998 118.700 0.040 0.000 2.321 296 N HA 0.112 4.834 4.740 -0.029 0.000 0.242 296 N C 0.201 175.746 175.510 0.058 0.000 1.141 296 N CA 0.790 53.863 53.050 0.039 0.000 0.864 296 N CB 1.213 39.714 38.487 0.023 0.000 1.100 296 N HN 0.425 nan 8.380 nan 0.000 0.510 297 G N 1.074 109.917 108.800 0.072 0.000 2.593 297 G HA2 -0.272 3.671 3.960 -0.029 0.000 0.237 297 G HA3 -0.272 3.671 3.960 -0.029 0.000 0.237 297 G C -0.276 174.667 174.900 0.071 0.000 1.312 297 G CA -0.753 44.401 45.100 0.089 0.000 0.896 297 G HN 0.131 nan 8.290 nan 0.000 0.574 298 I N 1.871 122.487 120.570 0.076 0.000 2.741 298 I HA 0.073 4.225 4.170 -0.029 0.000 0.288 298 I C 1.598 177.734 176.117 0.032 0.000 1.192 298 I CA 1.167 62.499 61.300 0.054 0.000 1.426 298 I CB 0.804 38.837 38.000 0.056 0.000 1.367 298 I HN 0.888 nan 8.210 nan 0.000 0.563 299 Q N 5.872 125.686 119.800 0.023 0.000 2.387 299 Q HA 0.131 4.454 4.340 -0.029 0.000 0.212 299 Q C -0.145 175.856 176.000 0.001 0.000 0.925 299 Q CA 0.494 56.304 55.803 0.011 0.000 0.901 299 Q CB 0.810 29.556 28.738 0.013 0.000 1.020 299 Q HN 0.712 nan 8.270 nan 0.000 0.545 300 N N 0.074 118.774 118.700 0.001 0.000 2.284 300 N HA 0.415 5.137 4.740 -0.029 0.000 0.289 300 N C -1.467 174.036 175.510 -0.013 0.000 1.179 300 N CA -0.445 52.599 53.050 -0.010 0.000 0.774 300 N CB 2.121 40.602 38.487 -0.011 0.000 1.548 300 N HN 0.110 nan 8.380 nan 0.000 0.473 301 I N 2.178 122.733 120.570 -0.025 0.000 2.420 301 I HA 0.234 4.387 4.170 -0.029 0.000 0.282 301 I C -0.821 175.268 176.117 -0.046 0.000 1.019 301 I CA -0.701 60.583 61.300 -0.026 0.000 1.130 301 I CB 1.219 39.207 38.000 -0.020 0.000 1.262 301 I HN 0.162 nan 8.210 nan 0.000 0.454 302 L N 6.796 127.983 121.223 -0.059 0.000 2.331 302 L HA 0.237 4.560 4.340 -0.029 0.000 0.278 302 L C 0.493 177.303 176.870 -0.101 0.000 1.106 302 L CA 0.279 55.068 54.840 -0.085 0.000 0.824 302 L CB 0.166 42.164 42.059 -0.101 0.000 1.142 302 L HN 0.478 nan 8.230 nan 0.000 0.443 303 E N 3.356 123.456 120.200 -0.166 0.000 2.035 303 E HA 0.278 4.611 4.350 -0.029 0.000 0.271 303 E C -0.794 175.694 176.600 -0.187 0.000 0.953 303 E CA -0.720 55.475 56.400 -0.342 0.000 0.777 303 E CB 1.067 30.503 29.700 -0.441 0.000 1.104 303 E HN 0.300 nan 8.360 nan 0.000 0.408 304 I N 5.097 125.631 120.570 -0.060 0.000 2.441 304 I HA 0.123 4.276 4.170 -0.029 0.000 0.287 304 I C -2.166 173.990 176.117 0.066 0.000 1.049 304 I CA -2.591 58.668 61.300 -0.068 0.000 1.381 304 I CB 0.569 38.444 38.000 -0.209 0.000 1.409 304 I HN 0.255 nan 8.210 nan 0.000 0.523 305 P HA 0.074 nan 4.420 nan 0.000 0.257 305 P C -0.784 176.661 177.300 0.242 0.000 1.189 305 P CA 0.386 63.601 63.100 0.192 0.000 0.780 305 P CB 0.107 31.952 31.700 0.241 0.000 0.772 306 L N 2.394 123.745 121.223 0.212 0.000 2.344 306 L HA 0.379 4.702 4.340 -0.029 0.000 0.272 306 L C 1.135 178.111 176.870 0.177 0.000 1.035 306 L CA -0.627 54.349 54.840 0.227 0.000 0.807 306 L CB 1.408 43.624 42.059 0.261 0.000 1.237 306 L HN 0.207 nan 8.230 nan 0.000 0.442 307 T N -0.045 114.618 114.554 0.181 0.000 2.899 307 T HA -0.014 4.319 4.350 -0.029 0.000 0.295 307 T C 0.716 175.491 174.700 0.126 0.000 1.033 307 T CA -0.127 62.068 62.100 0.159 0.000 1.084 307 T CB 0.879 69.866 68.868 0.198 0.000 0.979 307 T HN 0.634 nan 8.240 nan 0.000 0.532 308 D N 0.209 120.675 120.400 0.109 0.000 2.144 308 D HA -0.103 4.519 4.640 -0.029 0.000 0.199 308 D C 1.710 178.052 176.300 0.070 0.000 0.984 308 D CA 1.271 55.319 54.000 0.079 0.000 0.834 308 D CB -0.018 40.824 40.800 0.070 0.000 0.955 308 D HN 0.711 nan 8.370 nan 0.000 0.465 309 H N 1.028 120.110 119.070 0.021 0.000 2.290 309 H HA -0.070 4.469 4.556 -0.028 0.000 0.298 309 H C 1.628 176.925 175.328 -0.051 0.000 1.087 309 H CA 2.013 58.058 56.048 -0.005 0.000 1.291 309 H CB -0.122 29.652 29.762 0.020 0.000 1.369 309 H HN 0.177 nan 8.280 nan 0.000 0.492 310 E N -0.519 119.561 120.200 -0.199 0.000 2.204 310 E HA -0.193 4.139 4.350 -0.029 0.000 0.195 310 E C 2.057 178.476 176.600 -0.301 0.000 0.990 310 E CA 1.066 57.298 56.400 -0.280 0.000 0.821 310 E CB 0.019 29.793 29.700 0.123 0.000 0.750 310 E HN 0.545 nan 8.360 nan 0.000 0.477 311 E N 1.470 121.600 120.200 -0.116 0.000 2.204 311 E HA -0.178 4.154 4.350 -0.029 0.000 0.194 311 E C 1.462 177.960 176.600 -0.170 0.000 0.989 311 E CA 1.121 57.481 56.400 -0.067 0.000 0.824 311 E CB 0.100 29.817 29.700 0.029 0.000 0.756 311 E HN 0.320 nan 8.360 nan 0.000 0.477 312 E N -0.253 119.810 120.200 -0.228 0.000 2.047 312 E HA -0.117 4.215 4.350 -0.029 0.000 0.191 312 E C 2.176 178.568 176.600 -0.346 0.000 0.987 312 E CA 1.187 57.455 56.400 -0.219 0.000 0.799 312 E CB -0.139 29.459 29.700 -0.172 0.000 0.752 312 E HN 0.136 nan 8.360 nan 0.000 0.449 313 S N 1.310 116.648 115.700 -0.604 0.000 2.368 313 S HA -0.266 4.186 4.470 -0.029 0.000 0.226 313 S C 1.999 176.137 174.600 -0.769 0.000 1.044 313 S CA 1.782 59.463 58.200 -0.865 0.000 1.062 313 S CB -0.288 61.922 63.200 -1.651 0.000 0.931 313 S HN 0.173 nan 8.310 nan 0.000 0.440 314 M N 1.562 120.699 119.600 -0.771 0.000 2.149 314 M HA -0.118 4.345 4.480 -0.029 0.000 0.261 314 M C 2.000 178.203 176.300 -0.161 0.000 1.064 314 M CA 1.460 56.605 55.300 -0.258 0.000 1.102 314 M CB -0.524 32.004 32.600 -0.120 0.000 1.369 314 M HN 0.120 nan 8.290 nan 0.000 0.408 315 Q N 0.263 119.960 119.800 -0.171 0.000 2.020 315 Q HA -0.186 4.137 4.340 -0.029 0.000 0.202 315 Q C 2.173 178.116 176.000 -0.095 0.000 0.982 315 Q CA 1.797 57.539 55.803 -0.101 0.000 0.838 315 Q CB -0.557 28.129 28.738 -0.087 0.000 0.899 315 Q HN 0.594 nan 8.270 nan 0.000 0.423 316 K N 0.486 120.811 120.400 -0.125 0.000 1.987 316 K HA -0.165 4.137 4.320 -0.029 0.000 0.216 316 K C 2.330 178.888 176.600 -0.070 0.000 1.051 316 K CA 1.574 57.805 56.287 -0.093 0.000 0.942 316 K CB -0.474 31.960 32.500 -0.109 0.000 0.722 316 K HN 0.067 nan 8.250 nan 0.000 0.444 317 S N 0.376 116.030 115.700 -0.076 0.000 2.381 317 S HA -0.271 4.182 4.470 -0.029 0.000 0.230 317 S C 2.025 176.611 174.600 -0.023 0.000 1.052 317 S CA 1.725 59.909 58.200 -0.027 0.000 1.068 317 S CB -0.298 62.916 63.200 0.025 0.000 0.918 317 S HN 0.438 nan 8.310 nan 0.000 0.448 318 A N 0.801 123.601 122.820 -0.034 0.000 1.929 318 A HA -0.016 4.287 4.320 -0.029 0.000 0.216 318 A C 2.423 179.986 177.584 -0.035 0.000 1.176 318 A CA 2.026 54.043 52.037 -0.033 0.000 0.628 318 A CB -1.073 17.905 19.000 -0.037 0.000 0.816 318 A HN 0.811 nan 8.150 nan 0.000 0.444 319 S N 0.683 116.361 115.700 -0.037 0.000 2.368 319 S HA -0.286 4.167 4.470 -0.029 0.000 0.224 319 S C 2.059 176.642 174.600 -0.030 0.000 1.029 319 S CA 1.489 59.669 58.200 -0.033 0.000 0.988 319 S CB -0.684 62.496 63.200 -0.032 0.000 0.838 319 S HN 0.771 nan 8.310 nan 0.000 0.462 320 Q N 1.560 121.343 119.800 -0.029 0.000 2.050 320 Q HA -0.038 4.285 4.340 -0.029 0.000 0.202 320 Q C 2.115 178.102 176.000 -0.022 0.000 0.980 320 Q CA 1.512 57.300 55.803 -0.024 0.000 0.840 320 Q CB -0.876 27.847 28.738 -0.024 0.000 0.898 320 Q HN 0.506 nan 8.270 nan 0.000 0.424 321 L N 0.347 121.557 121.223 -0.021 0.000 2.056 321 L HA -0.034 4.288 4.340 -0.029 0.000 0.207 321 L C 2.231 179.081 176.870 -0.033 0.000 1.078 321 L CA 2.148 56.977 54.840 -0.018 0.000 0.749 321 L CB -0.756 41.298 42.059 -0.010 0.000 0.901 321 L HN 0.294 nan 8.230 nan 0.000 0.433 322 K N -0.241 120.132 120.400 -0.044 0.000 2.057 322 K HA -0.249 4.054 4.320 -0.029 0.000 0.207 322 K C 2.321 178.892 176.600 -0.049 0.000 1.049 322 K CA 1.756 58.005 56.287 -0.064 0.000 0.931 322 K CB -0.163 32.302 32.500 -0.059 0.000 0.714 322 K HN 0.391 nan 8.250 nan 0.000 0.440 323 K N 0.347 120.728 120.400 -0.031 0.000 2.009 323 K HA -0.159 4.143 4.320 -0.029 0.000 0.210 323 K C 1.817 178.411 176.600 -0.010 0.000 1.049 323 K CA 1.790 58.066 56.287 -0.019 0.000 0.929 323 K CB -0.078 32.413 32.500 -0.016 0.000 0.714 323 K HN -0.001 nan 8.250 nan 0.000 0.440 324 V N 1.923 121.831 119.914 -0.010 0.000 2.392 324 V HA -0.268 3.835 4.120 -0.029 0.000 0.249 324 V C 2.379 178.487 176.094 0.024 0.000 1.059 324 V CA 1.364 63.664 62.300 0.001 0.000 1.051 324 V CB -0.516 31.306 31.823 -0.002 0.000 0.658 324 V HN 0.430 nan 8.190 nan 0.000 0.455 325 L N 0.145 121.374 121.223 0.010 0.000 2.083 325 L HA -0.146 4.176 4.340 -0.029 0.000 0.209 325 L C 2.469 179.402 176.870 0.105 0.000 1.083 325 L CA 2.470 57.330 54.840 0.033 0.000 0.752 325 L CB -1.382 40.572 42.059 -0.174 0.000 0.899 325 L HN 0.426 nan 8.230 nan 0.000 0.433 326 T N -0.094 114.476 114.554 0.026 0.000 2.674 326 T HA -0.156 4.177 4.350 -0.029 0.000 0.265 326 T C 1.420 176.175 174.700 0.091 0.000 1.039 326 T CA 1.539 63.667 62.100 0.046 0.000 1.150 326 T CB -0.190 68.684 68.868 0.011 0.000 0.864 326 T HN 0.323 nan 8.240 nan 0.000 0.427 327 D N 1.777 122.209 120.400 0.053 0.000 2.095 327 D HA -0.072 4.550 4.640 -0.029 0.000 0.192 327 D C 2.440 178.754 176.300 0.023 0.000 0.990 327 D CA 1.468 55.486 54.000 0.031 0.000 0.836 327 D CB -1.017 39.787 40.800 0.005 0.000 0.979 327 D HN 0.355 nan 8.370 nan 0.000 0.447 328 A N 0.355 123.171 122.820 -0.007 0.000 1.969 328 A HA -0.225 4.078 4.320 -0.029 0.000 0.223 328 A C 1.027 178.443 177.584 -0.279 0.000 1.218 328 A CA 1.462 53.404 52.037 -0.159 0.000 0.667 328 A CB -0.921 17.947 19.000 -0.220 0.000 0.826 328 A HN 0.187 nan 8.150 nan 0.000 0.472 329 F N 0.000 119.941 119.950 -0.015 0.000 2.286 329 F HA 0.000 4.512 4.527 -0.026 0.000 0.279 329 F CA 0.000 58.001 58.000 0.002 0.000 1.383 329 F CB 0.000 39.010 39.000 0.017 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574