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_A DATA FIRST_RESID 21 DATA SEQUENCE QKVILVGDGA VGSSYAYAMV LQGIAQEIGI VDIFKDKTKG DAIDLSNALP DATA SEQUENCE FTSXPKKIYS AEYSDAKDAD LVVITAGAPX XXGETRLDLV 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 0.000 176.039 176.000 0.065 0.000 1.003 21 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 21 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 22 K N 1.882 122.330 120.400 0.081 0.000 2.235 22 K HA 0.640 4.959 4.320 -0.001 0.000 0.266 22 K C -0.930 175.724 176.600 0.091 0.000 0.980 22 K CA -0.459 55.882 56.287 0.091 0.000 0.849 22 K CB 1.268 33.834 32.500 0.110 0.000 1.098 22 K HN 0.193 nan 8.250 nan 0.000 0.445 23 V N 5.504 125.458 119.914 0.066 0.000 2.555 23 V HA 0.430 4.550 4.120 -0.001 0.000 0.302 23 V C -0.294 175.807 176.094 0.012 0.000 1.038 23 V CA -1.018 61.316 62.300 0.058 0.000 0.887 23 V CB 1.614 33.490 31.823 0.089 0.000 0.991 23 V HN 0.698 nan 8.190 nan 0.000 0.434 24 I N 5.131 125.684 120.570 -0.028 0.000 2.362 24 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 24 I C -0.505 175.588 176.117 -0.041 0.000 0.994 24 I CA -0.545 60.715 61.300 -0.066 0.000 1.158 24 I CB 1.635 39.563 38.000 -0.120 0.000 1.315 24 I HN 0.459 nan 8.210 nan 0.000 0.451 25 L N 8.770 129.982 121.223 -0.018 0.000 2.265 25 L HA 0.469 4.808 4.340 -0.001 0.000 0.289 25 L C -0.653 176.210 176.870 -0.011 0.000 1.033 25 L CA -0.248 54.607 54.840 0.025 0.000 0.814 25 L CB 1.364 43.488 42.059 0.107 0.000 1.203 25 L HN 0.267 nan 8.230 nan 0.000 0.423 26 V N 5.284 125.195 119.914 -0.005 0.000 2.350 26 V HA 0.819 4.938 4.120 -0.001 0.000 0.276 26 V C 0.476 176.571 176.094 0.001 0.000 1.028 26 V CA 0.075 62.382 62.300 0.012 0.000 0.860 26 V CB 0.649 32.519 31.823 0.078 0.000 0.990 26 V HN 1.041 nan 8.190 nan 0.000 0.453 27 G N 4.026 112.820 108.800 -0.010 0.000 3.224 27 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.684 27 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.684 27 G C -0.627 174.275 174.900 0.004 0.000 1.180 27 G CA -0.409 44.686 45.100 -0.008 0.000 1.099 27 G HN 0.791 nan 8.290 nan 0.000 0.476 28 D N 1.187 121.591 120.400 0.007 0.000 3.058 28 D HA 0.496 5.135 4.640 -0.001 0.000 0.272 28 D C 1.291 177.597 176.300 0.010 0.000 1.350 28 D CA 0.923 54.932 54.000 0.016 0.000 0.863 28 D CB -0.251 40.560 40.800 0.018 0.000 1.064 28 D HN 0.691 nan 8.370 nan 0.000 0.488 29 G N -0.650 108.147 108.800 -0.006 0.000 2.574 29 G HA2 0.442 4.401 3.960 -0.001 0.000 0.248 29 G HA3 0.442 4.401 3.960 -0.001 0.000 0.248 29 G C 1.154 175.984 174.900 -0.117 0.000 1.422 29 G CA 0.046 45.123 45.100 -0.039 0.000 1.051 29 G HN 0.217 nan 8.290 nan 0.000 0.560 30 A N -1.451 121.237 122.820 -0.220 0.000 1.908 30 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 30 A C 2.497 179.914 177.584 -0.277 0.000 1.181 30 A CA 2.149 53.891 52.037 -0.491 0.000 0.627 30 A CB -0.720 17.744 19.000 -0.893 0.000 0.818 30 A HN 0.431 nan 8.150 nan 0.000 0.445 31 V N -0.343 119.536 119.914 -0.058 0.000 2.283 31 V HA -0.115 4.004 4.120 -0.001 0.000 0.243 31 V C 2.848 179.005 176.094 0.106 0.000 1.039 31 V CA 1.886 64.233 62.300 0.078 0.000 1.016 31 V CB -1.415 30.454 31.823 0.078 0.000 0.650 31 V HN 0.596 nan 8.190 nan 0.000 0.449 32 G N -1.122 107.717 108.800 0.066 0.000 2.440 32 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 32 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 32 G C 1.950 176.946 174.900 0.160 0.000 1.154 32 G CA 1.351 46.525 45.100 0.123 0.000 0.767 32 G HN 0.462 nan 8.290 nan 0.000 0.552 33 S N 0.293 116.032 115.700 0.065 0.000 2.348 33 S HA -0.119 4.350 4.470 -0.001 0.000 0.221 33 S C 2.735 177.408 174.600 0.120 0.000 1.033 33 S CA 1.913 60.140 58.200 0.045 0.000 1.010 33 S CB -0.406 62.766 63.200 -0.046 0.000 0.891 33 S HN 0.344 nan 8.310 nan 0.000 0.442 34 S N 0.210 116.000 115.700 0.150 0.000 2.382 34 S HA -0.100 4.370 4.470 -0.001 0.000 0.228 34 S C 1.551 176.335 174.600 0.307 0.000 1.027 34 S CA 1.357 59.738 58.200 0.302 0.000 0.991 34 S CB -0.670 62.747 63.200 0.361 0.000 0.823 34 S HN 0.731 nan 8.310 nan 0.000 0.469 35 Y N 2.731 123.117 120.300 0.144 0.000 2.081 35 Y HA -0.228 4.322 4.550 -0.001 0.000 0.280 35 Y C 2.424 178.383 175.900 0.099 0.000 1.163 35 Y CA 1.143 59.307 58.100 0.107 0.000 1.135 35 Y CB -1.036 37.464 38.460 0.067 0.000 0.970 35 Y HN 0.189 nan 8.280 nan 0.000 0.498 36 A N -0.521 122.232 122.820 -0.111 0.000 1.933 36 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 36 A C 2.190 179.744 177.584 -0.050 0.000 1.175 36 A CA 1.692 53.605 52.037 -0.207 0.000 0.628 36 A CB -1.601 17.378 19.000 -0.035 0.000 0.814 36 A HN 0.701 nan 8.150 nan 0.000 0.444 37 Y N 0.707 120.971 120.300 -0.061 0.000 2.181 37 Y HA -0.079 4.470 4.550 -0.001 0.000 0.288 37 Y C 2.673 178.553 175.900 -0.033 0.000 1.146 37 Y CA 0.800 58.889 58.100 -0.018 0.000 1.164 37 Y CB -0.794 37.694 38.460 0.045 0.000 0.982 37 Y HN 0.314 nan 8.280 nan 0.000 0.515 38 A N 0.118 122.906 122.820 -0.053 0.000 1.902 38 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 38 A C 2.252 179.729 177.584 -0.177 0.000 1.181 38 A CA 2.032 53.989 52.037 -0.134 0.000 0.623 38 A CB -0.680 18.315 19.000 -0.009 0.000 0.818 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 M N -0.538 118.918 119.600 -0.240 0.000 2.159 39 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 39 M C 2.226 178.439 176.300 -0.146 0.000 1.063 39 M CA 1.226 56.385 55.300 -0.236 0.000 1.110 39 M CB -1.276 31.089 32.600 -0.391 0.000 1.374 39 M HN 0.256 nan 8.290 nan 0.000 0.411 40 V N 0.772 120.612 119.914 -0.124 0.000 2.270 40 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 40 V C 2.549 178.585 176.094 -0.096 0.000 1.043 40 V CA 1.495 63.755 62.300 -0.066 0.000 1.014 40 V CB -0.594 31.243 31.823 0.023 0.000 0.645 40 V HN 0.396 nan 8.190 nan 0.000 0.447 41 L N -0.581 120.518 121.223 -0.206 0.000 2.046 41 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 41 L C 2.498 179.293 176.870 -0.125 0.000 1.077 41 L CA 1.609 56.324 54.840 -0.208 0.000 0.747 41 L CB -0.564 41.262 42.059 -0.387 0.000 0.896 41 L HN 0.390 nan 8.230 nan 0.000 0.432 42 Q N -0.097 119.631 119.800 -0.120 0.000 2.451 42 Q HA 0.066 4.406 4.340 -0.001 0.000 0.206 42 Q C 0.985 176.956 176.000 -0.049 0.000 0.947 42 Q CA 0.490 56.248 55.803 -0.075 0.000 0.937 42 Q CB 0.312 29.010 28.738 -0.067 0.000 1.025 42 Q HN 0.600 nan 8.270 nan 0.000 0.511 43 G N 1.893 110.663 108.800 -0.049 0.000 2.298 43 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.287 43 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.287 43 G C -0.230 174.656 174.900 -0.023 0.000 1.075 43 G CA -0.066 45.017 45.100 -0.028 0.000 0.960 43 G HN 0.293 nan 8.290 nan 0.000 0.502 44 I N 0.311 120.860 120.570 -0.035 0.000 2.389 44 I HA 0.636 4.806 4.170 -0.001 0.000 0.288 44 I C 0.688 176.792 176.117 -0.021 0.000 0.999 44 I CA -0.084 61.204 61.300 -0.021 0.000 1.129 44 I CB 1.542 39.529 38.000 -0.022 0.000 1.288 44 I HN 1.463 nan 8.210 nan 0.000 0.444 45 A N 5.035 127.857 122.820 0.003 0.000 2.437 45 A HA -0.139 4.180 4.320 -0.001 0.000 0.686 45 A C 0.055 177.646 177.584 0.013 0.000 0.140 45 A CA -0.125 51.920 52.037 0.015 0.000 0.026 45 A CB -0.629 18.379 19.000 0.014 0.000 3.974 45 A HN 0.784 nan 8.150 nan 0.000 0.548 46 Q N 0.029 119.845 119.800 0.027 0.000 2.319 46 Q HA 0.404 4.744 4.340 -0.001 0.000 0.209 46 Q C 0.411 176.438 176.000 0.045 0.000 0.884 46 Q CA 1.133 56.954 55.803 0.031 0.000 0.938 46 Q CB 0.933 29.692 28.738 0.035 0.000 1.098 46 Q HN 0.728 nan 8.270 nan 0.000 0.517 47 E N 0.391 120.620 120.200 0.049 0.000 2.347 47 E HA 0.372 4.722 4.350 -0.001 0.000 0.285 47 E C -1.560 175.054 176.600 0.024 0.000 0.925 47 E CA -0.321 56.123 56.400 0.074 0.000 0.779 47 E CB 1.311 31.092 29.700 0.135 0.000 1.233 47 E HN 0.058 nan 8.360 nan 0.000 0.414 48 I N 3.023 123.561 120.570 -0.053 0.000 2.447 48 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 48 I C 0.172 176.017 176.117 -0.452 0.000 1.023 48 I CA -0.797 60.411 61.300 -0.152 0.000 1.083 48 I CB 2.080 40.008 38.000 -0.120 0.000 1.245 48 I HN 0.565 nan 8.210 nan 0.000 0.434 49 G N 7.328 115.843 108.800 -0.475 0.000 2.335 49 G HA2 0.676 4.635 3.960 -0.001 0.000 0.314 49 G HA3 0.676 4.635 3.960 -0.001 0.000 0.314 49 G C -0.552 174.125 174.900 -0.373 0.000 1.129 49 G CA -0.402 44.207 45.100 -0.818 0.000 0.912 49 G HN 0.491 nan 8.290 nan 0.000 0.443 50 I N 2.319 122.687 120.570 -0.336 0.000 2.331 50 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 50 I C -0.378 175.662 176.117 -0.128 0.000 0.998 50 I CA -0.744 60.462 61.300 -0.157 0.000 1.267 50 I CB 1.869 39.804 38.000 -0.108 0.000 1.386 50 I HN 0.013 nan 8.210 nan 0.000 0.476 51 V N 5.685 125.529 119.914 -0.116 0.000 2.409 51 V HA 0.497 4.616 4.120 -0.001 0.000 0.291 51 V C -0.468 175.535 176.094 -0.152 0.000 1.020 51 V CA -0.413 61.784 62.300 -0.172 0.000 0.848 51 V CB 1.743 33.414 31.823 -0.253 0.000 0.990 51 V HN 0.716 nan 8.190 nan 0.000 0.430 52 D N 2.730 123.036 120.400 -0.157 0.000 2.655 52 D HA 0.369 5.008 4.640 -0.001 0.000 0.229 52 D C 0.653 176.846 176.300 -0.178 0.000 1.229 52 D CA -0.581 53.338 54.000 -0.134 0.000 0.807 52 D CB 2.681 43.451 40.800 -0.049 0.000 1.514 52 D HN 0.291 nan 8.370 nan 0.000 0.444 53 I N 1.107 121.514 120.570 -0.272 0.000 2.423 53 I HA -0.129 4.041 4.170 -0.001 0.000 0.254 53 I C 0.876 176.814 176.117 -0.298 0.000 1.151 53 I CA 1.005 62.097 61.300 -0.347 0.000 1.421 53 I CB -0.093 37.599 38.000 -0.513 0.000 1.079 53 I HN 0.236 nan 8.210 nan 0.000 0.431 54 F N 1.308 121.234 119.950 -0.040 0.000 2.406 54 F HA 0.162 4.688 4.527 -0.001 0.000 0.358 54 F C 1.482 177.258 175.800 -0.040 0.000 1.161 54 F CA -0.705 57.274 58.000 -0.036 0.000 1.185 54 F CB 0.331 39.309 39.000 -0.035 0.000 1.421 54 F HN -0.176 nan 8.300 nan 0.000 0.576 55 K N 1.398 121.872 120.400 0.123 0.000 2.020 55 K HA -0.182 4.137 4.320 -0.001 0.000 0.212 55 K C 1.411 178.046 176.600 0.059 0.000 1.050 55 K CA 1.530 57.851 56.287 0.058 0.000 0.929 55 K CB -0.147 32.374 32.500 0.035 0.000 0.714 55 K HN 0.547 nan 8.250 nan 0.000 0.443 56 D N 0.834 121.272 120.400 0.063 0.000 2.106 56 D HA -0.203 4.437 4.640 -0.001 0.000 0.191 56 D C 1.888 178.200 176.300 0.019 0.000 0.997 56 D CA 1.356 55.373 54.000 0.029 0.000 0.834 56 D CB -0.144 40.661 40.800 0.009 0.000 0.956 56 D HN 0.117 nan 8.370 nan 0.000 0.448 57 K N 0.899 121.317 120.400 0.030 0.000 2.009 57 K HA -0.151 4.168 4.320 -0.001 0.000 0.210 57 K C 1.968 178.577 176.600 0.016 0.000 1.049 57 K CA 2.517 58.811 56.287 0.012 0.000 0.929 57 K CB -1.006 31.515 32.500 0.034 0.000 0.714 57 K HN 0.255 nan 8.250 nan 0.000 0.440 58 T N -1.545 113.028 114.554 0.033 0.000 2.833 58 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 58 T C 1.969 176.672 174.700 0.005 0.000 1.054 58 T CA 1.430 63.535 62.100 0.008 0.000 1.135 58 T CB -0.213 68.653 68.868 -0.003 0.000 0.869 58 T HN 0.323 nan 8.240 nan 0.000 0.466 59 K N 1.106 121.515 120.400 0.016 0.000 2.031 59 K HA 0.082 4.401 4.320 -0.001 0.000 0.205 59 K C 2.695 179.302 176.600 0.012 0.000 1.049 59 K CA 1.189 57.488 56.287 0.021 0.000 0.939 59 K CB -0.705 31.808 32.500 0.023 0.000 0.717 59 K HN 0.426 nan 8.250 nan 0.000 0.438 60 G N 0.363 109.164 108.800 0.002 0.000 2.422 60 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 60 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 60 G C 1.077 175.969 174.900 -0.013 0.000 1.140 60 G CA 0.880 45.976 45.100 -0.007 0.000 0.775 60 G HN 0.304 nan 8.290 nan 0.000 0.545 61 D N 0.586 120.977 120.400 -0.016 0.000 2.144 61 D HA 0.055 4.694 4.640 -0.001 0.000 0.200 61 D C 2.715 179.007 176.300 -0.014 0.000 0.978 61 D CA 1.088 55.074 54.000 -0.024 0.000 0.833 61 D CB -0.158 40.628 40.800 -0.024 0.000 0.961 61 D HN 0.248 nan 8.370 nan 0.000 0.470 62 A N -0.197 122.621 122.820 -0.005 0.000 1.968 62 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 62 A C 2.259 179.855 177.584 0.021 0.000 1.169 62 A CA 0.687 52.727 52.037 0.005 0.000 0.638 62 A CB -0.458 18.551 19.000 0.016 0.000 0.812 62 A HN 0.274 nan 8.150 nan 0.000 0.446 63 I N -0.759 119.822 120.570 0.018 0.000 2.333 63 I HA -0.135 4.034 4.170 -0.001 0.000 0.246 63 I C 2.199 178.327 176.117 0.018 0.000 1.106 63 I CA 1.294 62.607 61.300 0.021 0.000 1.411 63 I CB -0.275 37.734 38.000 0.016 0.000 1.082 63 I HN 0.239 nan 8.210 nan 0.000 0.420 64 D N 1.391 121.793 120.400 0.003 0.000 2.084 64 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 64 D C 2.319 178.627 176.300 0.014 0.000 0.990 64 D CA 1.488 55.485 54.000 -0.006 0.000 0.826 64 D CB -0.123 40.652 40.800 -0.041 0.000 0.971 64 D HN 0.176 nan 8.370 nan 0.000 0.453 65 L N 0.187 121.420 121.223 0.016 0.000 2.013 65 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 65 L C 2.603 179.525 176.870 0.087 0.000 1.073 65 L CA 1.303 56.182 54.840 0.065 0.000 0.753 65 L CB -0.464 41.628 42.059 0.055 0.000 0.890 65 L HN -0.001 nan 8.230 nan 0.000 0.432 66 S N -0.335 115.401 115.700 0.059 0.000 2.419 66 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 66 S C 1.512 176.150 174.600 0.063 0.000 1.019 66 S CA 1.375 59.609 58.200 0.057 0.000 0.982 66 S CB -0.570 62.658 63.200 0.045 0.000 0.789 66 S HN 0.520 nan 8.310 nan 0.000 0.490 67 N N 1.019 119.763 118.700 0.073 0.000 2.512 67 N HA 0.079 4.819 4.740 -0.001 0.000 0.183 67 N C 1.539 177.149 175.510 0.167 0.000 1.073 67 N CA 0.590 53.693 53.050 0.089 0.000 0.911 67 N CB -0.069 38.467 38.487 0.081 0.000 0.964 67 N HN 0.400 nan 8.380 nan 0.000 0.447 68 A N 0.538 123.474 122.820 0.193 0.000 2.132 68 A HA 0.119 4.439 4.320 -0.001 0.000 0.213 68 A C 1.975 179.714 177.584 0.258 0.000 1.154 68 A CA 0.118 52.340 52.037 0.308 0.000 0.753 68 A CB -0.168 19.027 19.000 0.325 0.000 0.826 68 A HN 0.140 nan 8.150 nan 0.000 0.469 69 L N 0.382 121.683 121.223 0.131 0.000 2.079 69 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 69 L C -0.392 176.477 176.870 -0.002 0.000 1.081 69 L CA 1.358 56.236 54.840 0.063 0.000 0.752 69 L CB -1.330 40.750 42.059 0.035 0.000 0.896 69 L HN 0.293 nan 8.230 nan 0.000 0.433 70 P HA -0.179 nan 4.420 nan 0.000 0.225 70 P C 1.084 178.155 177.300 -0.382 0.000 1.148 70 P CA 1.455 64.386 63.100 -0.283 0.000 0.779 70 P CB -0.025 31.421 31.700 -0.424 0.000 0.780 71 F N 0.235 120.193 119.950 0.012 0.000 2.727 71 F HA 0.118 4.645 4.527 0.000 0.000 0.302 71 F C 1.775 177.572 175.800 -0.006 0.000 1.097 71 F CA 0.451 58.454 58.000 0.006 0.000 1.330 71 F CB -0.371 38.637 39.000 0.013 0.000 1.084 71 F HN -0.024 nan 8.300 nan 0.000 0.578 72 T N -3.706 110.917 114.554 0.115 0.000 2.645 72 T HA 0.549 4.899 4.350 -0.001 0.000 0.273 72 T C 0.334 175.047 174.700 0.022 0.000 0.960 72 T CA -0.440 61.697 62.100 0.060 0.000 1.051 72 T CB 1.012 69.907 68.868 0.046 0.000 1.366 72 T HN -0.043 nan 8.240 nan 0.000 0.536 76 K N 0.293 120.705 120.400 0.020 0.000 2.579 76 K HA 0.527 4.847 4.320 -0.001 0.000 0.284 76 K C -1.555 175.071 176.600 0.044 0.000 0.990 76 K CA -0.839 55.464 56.287 0.026 0.000 0.880 76 K CB 2.614 35.123 32.500 0.014 0.000 1.488 76 K HN 0.498 nan 8.250 nan 0.000 0.425 77 K N 3.634 124.074 120.400 0.066 0.000 2.394 77 K HA 0.446 4.765 4.320 -0.001 0.000 0.260 77 K C -1.197 175.483 176.600 0.134 0.000 0.967 77 K CA -0.512 55.844 56.287 0.115 0.000 0.855 77 K CB 0.692 33.279 32.500 0.146 0.000 1.101 77 K HN 0.470 nan 8.250 nan 0.000 0.433 78 I N 5.232 125.875 120.570 0.121 0.000 2.509 78 I HA 0.478 4.648 4.170 -0.001 0.000 0.293 78 I C -0.991 175.193 176.117 0.112 0.000 1.020 78 I CA -1.159 60.156 61.300 0.024 0.000 1.088 78 I CB 1.428 39.425 38.000 -0.004 0.000 1.267 78 I HN 0.632 nan 8.210 nan 0.000 0.430 79 Y N 2.001 122.305 120.300 0.007 0.000 2.677 79 Y HA 0.464 5.013 4.550 -0.001 0.000 0.334 79 Y C -0.760 175.138 175.900 -0.003 0.000 1.196 79 Y CA -1.286 56.815 58.100 0.002 0.000 1.059 79 Y CB 0.981 39.441 38.460 0.001 0.000 1.315 79 Y HN 0.410 nan 8.280 nan 0.000 0.455 80 S N 1.526 117.306 115.700 0.135 0.000 2.481 80 S HA 0.742 5.212 4.470 -0.001 0.000 0.276 80 S C -0.088 174.617 174.600 0.175 0.000 1.247 80 S CA 0.293 58.529 58.200 0.060 0.000 1.053 80 S CB -0.555 62.679 63.200 0.057 0.000 0.925 80 S HN 1.095 nan 8.310 nan 0.000 0.491 81 A N 4.664 127.517 122.820 0.054 0.000 2.312 81 A HA 0.893 5.212 4.320 -0.001 0.000 0.310 81 A C -0.640 176.936 177.584 -0.012 0.000 1.139 81 A CA -0.697 51.423 52.037 0.138 0.000 0.886 81 A CB 0.765 19.849 19.000 0.140 0.000 1.350 81 A HN 0.726 nan 8.150 nan 0.000 0.479 82 E N -1.060 119.136 120.200 -0.006 0.000 2.288 82 E HA 0.337 4.686 4.350 -0.001 0.000 0.268 82 E C -0.298 176.272 176.600 -0.051 0.000 0.885 82 E CA -0.633 55.706 56.400 -0.102 0.000 0.767 82 E CB 0.846 30.533 29.700 -0.021 0.000 1.220 82 E HN 0.538 nan 8.360 nan 0.000 0.427 83 Y N 1.119 121.426 120.300 0.012 0.000 2.173 83 Y HA -0.309 4.240 4.550 -0.001 0.000 0.282 83 Y C 2.439 178.351 175.900 0.019 0.000 1.192 83 Y CA 2.041 60.141 58.100 -0.000 0.000 1.176 83 Y CB -0.927 37.534 38.460 0.002 0.000 0.969 83 Y HN 0.494 nan 8.280 nan 0.000 0.519 84 S N -0.846 114.967 115.700 0.189 0.000 2.442 84 S HA -0.174 4.296 4.470 -0.001 0.000 0.236 84 S C 1.449 176.117 174.600 0.115 0.000 1.007 84 S CA 1.335 59.616 58.200 0.135 0.000 0.965 84 S CB -0.353 62.909 63.200 0.103 0.000 0.773 84 S HN 0.449 nan 8.310 nan 0.000 0.504 85 D N 1.980 122.447 120.400 0.111 0.000 2.348 85 D HA 0.136 4.775 4.640 -0.001 0.000 0.216 85 D C 1.718 178.091 176.300 0.122 0.000 0.970 85 D CA 0.935 55.009 54.000 0.123 0.000 0.889 85 D CB -0.181 40.729 40.800 0.183 0.000 0.912 85 D HN 0.641 nan 8.370 nan 0.000 0.524 86 A N 0.762 123.642 122.820 0.100 0.000 2.238 86 A HA -0.075 4.245 4.320 -0.001 0.000 0.208 86 A C 2.012 179.725 177.584 0.216 0.000 1.177 86 A CA 0.264 52.341 52.037 0.067 0.000 0.804 86 A CB -0.261 18.673 19.000 -0.110 0.000 0.823 86 A HN 0.058 nan 8.150 nan 0.000 0.482 87 K N 1.115 121.625 120.400 0.184 0.000 2.020 87 K HA -0.216 4.103 4.320 -0.001 0.000 0.212 87 K C 0.579 177.289 176.600 0.184 0.000 1.050 87 K CA 1.900 58.297 56.287 0.184 0.000 0.929 87 K CB -0.125 32.448 32.500 0.121 0.000 0.714 87 K HN 0.604 nan 8.250 nan 0.000 0.443 88 D N -0.583 119.912 120.400 0.157 0.000 2.525 88 D HA 0.129 4.769 4.640 -0.001 0.000 0.229 88 D C -0.520 175.879 176.300 0.163 0.000 1.202 88 D CA -0.303 53.775 54.000 0.130 0.000 0.828 88 D CB 0.299 41.152 40.800 0.088 0.000 1.008 88 D HN 0.210 nan 8.370 nan 0.000 0.493 89 A N 0.348 123.325 122.820 0.262 0.000 2.354 89 A HA 0.265 4.585 4.320 -0.001 0.000 0.269 89 A C 0.764 178.561 177.584 0.354 0.000 1.109 89 A CA -0.468 51.733 52.037 0.274 0.000 0.800 89 A CB 0.782 19.897 19.000 0.191 0.000 1.045 89 A HN 0.015 nan 8.150 nan 0.000 0.489 90 D N 0.077 120.619 120.400 0.236 0.000 2.240 90 D HA 0.091 4.730 4.640 -0.001 0.000 0.206 90 D C -0.109 176.346 176.300 0.260 0.000 0.963 90 D CA 0.993 55.105 54.000 0.186 0.000 0.863 90 D CB 0.301 41.167 40.800 0.110 0.000 0.973 90 D HN 0.352 nan 8.370 nan 0.000 0.501 91 L N 0.528 121.898 121.223 0.246 0.000 2.431 91 L HA 0.401 4.740 4.340 -0.001 0.000 0.266 91 L C -1.593 175.266 176.870 -0.017 0.000 0.978 91 L CA -0.725 54.215 54.840 0.167 0.000 0.822 91 L CB 2.571 44.702 42.059 0.121 0.000 1.310 91 L HN -0.362 nan 8.230 nan 0.000 0.409 92 V N 5.599 125.413 119.914 -0.167 0.000 2.376 92 V HA 0.509 4.629 4.120 -0.001 0.000 0.287 92 V C -0.652 175.381 176.094 -0.102 0.000 1.015 92 V CA -0.562 61.534 62.300 -0.341 0.000 0.834 92 V CB 1.883 33.156 31.823 -0.916 0.000 1.001 92 V HN 0.554 nan 8.190 nan 0.000 0.428 93 V N 6.773 126.643 119.914 -0.073 0.000 2.370 93 V HA 0.490 4.610 4.120 -0.001 0.000 0.279 93 V C -0.003 176.046 176.094 -0.076 0.000 1.029 93 V CA -0.410 61.830 62.300 -0.100 0.000 0.870 93 V CB 1.693 33.349 31.823 -0.279 0.000 0.984 93 V HN 0.659 nan 8.190 nan 0.000 0.451 94 I N 4.994 125.538 120.570 -0.044 0.000 2.330 94 I HA 0.254 4.424 4.170 -0.001 0.000 0.286 94 I C 1.220 177.305 176.117 -0.053 0.000 1.025 94 I CA -0.039 61.245 61.300 -0.026 0.000 1.197 94 I CB 1.643 39.642 38.000 -0.001 0.000 1.358 94 I HN 0.825 nan 8.210 nan 0.000 0.467 95 T N 1.637 116.160 114.554 -0.051 0.000 2.990 95 T HA 0.295 4.645 4.350 -0.001 0.000 0.250 95 T C 1.009 175.698 174.700 -0.018 0.000 1.041 95 T CA -0.031 62.042 62.100 -0.044 0.000 1.010 95 T CB 0.281 69.120 68.868 -0.048 0.000 1.003 95 T HN 0.490 nan 8.240 nan 0.000 0.499 96 A N 0.787 123.600 122.820 -0.013 0.000 2.615 96 A HA 0.492 4.811 4.320 -0.001 0.000 0.230 96 A C 1.008 178.586 177.584 -0.009 0.000 1.062 96 A CA 0.576 52.607 52.037 -0.009 0.000 0.758 96 A CB -1.043 17.956 19.000 -0.002 0.000 0.995 96 A HN 1.811 nan 8.150 nan 0.000 0.511 97 G N -0.856 107.939 108.800 -0.010 0.000 2.634 97 G HA2 0.563 4.523 3.960 -0.001 0.000 0.568 97 G HA3 0.563 4.523 3.960 -0.001 0.000 0.568 97 G C -0.458 174.442 174.900 0.000 0.000 1.495 97 G CA -0.125 44.971 45.100 -0.007 0.000 0.903 97 G HN 2.131 nan 8.290 nan 0.000 0.646 98 A N 4.236 127.056 122.820 -0.000 0.000 2.409 98 A HA 0.819 5.138 4.320 -0.001 0.000 0.262 98 A C -0.556 177.034 177.584 0.010 0.000 1.113 98 A CA -0.611 51.431 52.037 0.008 0.000 0.790 98 A CB -0.012 18.992 19.000 0.007 0.000 1.046 98 A HN 0.782 nan 8.150 nan 0.000 0.496 104 E N 1.075 121.279 120.200 0.006 0.000 2.222 104 E HA 0.622 4.972 4.350 -0.001 0.000 0.272 104 E C -0.158 176.445 176.600 0.005 0.000 0.982 104 E CA -0.699 55.703 56.400 0.004 0.000 0.842 104 E CB 2.073 31.774 29.700 0.002 0.000 1.144 104 E HN 0.278 nan 8.360 nan 0.000 0.397 105 T N 1.293 115.847 114.554 -0.000 0.000 2.922 105 T HA 0.113 4.463 4.350 -0.001 0.000 0.285 105 T C 1.272 175.969 174.700 -0.005 0.000 1.005 105 T CA -0.587 61.512 62.100 -0.002 0.000 1.061 105 T CB 0.976 69.840 68.868 -0.006 0.000 1.007 105 T HN 0.557 nan 8.240 nan 0.000 0.502 106 R N 1.563 122.060 120.500 -0.005 0.000 2.090 106 R HA 0.002 4.341 4.340 -0.001 0.000 0.228 106 R C 2.120 178.410 176.300 -0.016 0.000 1.110 106 R CA 0.823 56.919 56.100 -0.008 0.000 0.973 106 R CB -0.652 29.643 30.300 -0.007 0.000 0.869 106 R HN 0.450 nan 8.270 nan 0.000 0.440 107 L N 2.119 123.331 121.223 -0.019 0.000 2.012 107 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 107 L C 1.138 177.988 176.870 -0.034 0.000 1.073 107 L CA 1.971 56.795 54.840 -0.027 0.000 0.748 107 L CB -0.463 41.582 42.059 -0.024 0.000 0.891 107 L HN 0.198 nan 8.230 nan 0.000 0.431 108 D N -0.902 119.482 120.400 -0.027 0.000 2.349 108 D HA -0.048 4.591 4.640 -0.001 0.000 0.224 108 D C 1.965 178.249 176.300 -0.027 0.000 1.029 108 D CA 0.569 54.552 54.000 -0.029 0.000 0.879 108 D CB 0.488 41.276 40.800 -0.021 0.000 0.906 108 D HN 0.353 nan 8.370 nan 0.000 0.528 109 L N 0.046 121.255 121.223 -0.024 0.000 2.221 109 L HA -0.017 4.322 4.340 -0.001 0.000 0.202 109 L C 2.127 178.979 176.870 -0.030 0.000 1.074 109 L CA 0.838 55.666 54.840 -0.020 0.000 0.795 109 L CB -0.186 41.867 42.059 -0.010 0.000 0.960 109 L HN -0.236 nan 8.230 nan 0.000 0.458 110 V N 0.919 120.811 119.914 -0.037 0.000 2.332 110 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 110 V C 2.337 178.383 176.094 -0.081 0.000 1.055 110 V CA 2.020 64.288 62.300 -0.053 0.000 1.038 110 V CB -0.935 30.852 31.823 -0.060 0.000 0.651 110 V HN 0.531 nan 8.190 nan 0.000 0.450 111 N N 1.033 119.683 118.700 -0.083 0.000 2.166 111 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 111 N C 1.828 177.292 175.510 -0.077 0.000 1.019 111 N CA 1.753 54.745 53.050 -0.098 0.000 0.856 111 N CB -0.343 38.096 38.487 -0.081 0.000 0.993 111 N HN 0.722 nan 8.380 nan 0.000 0.426 112 K N 0.064 120.431 120.400 -0.055 0.000 2.366 112 K HA 0.115 4.434 4.320 -0.001 0.000 0.198 112 K C 0.975 177.549 176.600 -0.043 0.000 1.044 112 K CA 0.833 57.094 56.287 -0.043 0.000 0.973 112 K CB 0.158 32.640 32.500 -0.030 0.000 0.767 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 N N 0.636 119.308 118.700 -0.046 0.000 2.356 113 N HA 0.085 4.825 4.740 -0.001 0.000 0.178 113 N C 1.508 176.988 175.510 -0.050 0.000 1.075 113 N CA 0.373 53.399 53.050 -0.040 0.000 0.889 113 N CB 0.247 38.718 38.487 -0.028 0.000 0.999 113 N HN 0.201 nan 8.380 nan 0.000 0.464 114 L N 0.995 122.172 121.223 -0.076 0.000 2.131 114 L HA -0.013 4.326 4.340 -0.001 0.000 0.206 114 L C 2.146 178.972 176.870 -0.073 0.000 1.087 114 L CA 0.927 55.711 54.840 -0.093 0.000 0.767 114 L CB -0.032 41.910 42.059 -0.195 0.000 0.917 114 L HN 0.033 nan 8.230 nan 0.000 0.441 115 K N 0.244 120.602 120.400 -0.070 0.000 2.025 115 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 115 K C 2.057 178.628 176.600 -0.047 0.000 1.049 115 K CA 1.220 57.474 56.287 -0.055 0.000 0.933 115 K CB -0.098 32.373 32.500 -0.049 0.000 0.714 115 K HN 0.215 nan 8.250 nan 0.000 0.438 116 I N 1.090 121.634 120.570 -0.044 0.000 2.226 116 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 116 I C 2.352 178.442 176.117 -0.045 0.000 1.100 116 I CA 0.667 61.944 61.300 -0.038 0.000 1.374 116 I CB -0.215 37.766 38.000 -0.031 0.000 1.057 116 I HN 0.122 nan 8.210 nan 0.000 0.413 117 L N 1.492 122.685 121.223 -0.050 0.000 2.042 117 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 117 L C 2.434 179.253 176.870 -0.086 0.000 1.076 117 L CA 1.983 56.785 54.840 -0.063 0.000 0.749 117 L CB -0.760 41.269 42.059 -0.051 0.000 0.893 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 K N -0.220 120.138 120.400 -0.070 0.000 2.057 118 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 118 K C 2.145 178.682 176.600 -0.105 0.000 1.049 118 K CA 1.841 58.084 56.287 -0.074 0.000 0.931 118 K CB -0.626 31.846 32.500 -0.047 0.000 0.714 118 K HN 0.543 nan 8.250 nan 0.000 0.440 119 S N -0.645 114.998 115.700 -0.096 0.000 2.507 119 S HA -0.035 4.434 4.470 -0.001 0.000 0.235 119 S C 1.824 176.273 174.600 -0.252 0.000 0.988 119 S CA 0.958 59.088 58.200 -0.117 0.000 0.944 119 S CB -0.425 62.745 63.200 -0.051 0.000 0.762 119 S HN 0.366 nan 8.310 nan 0.000 0.526 120 I N 0.154 120.574 120.570 -0.251 0.000 2.899 120 I HA 0.033 4.202 4.170 -0.001 0.000 0.257 120 I C 2.265 178.159 176.117 -0.371 0.000 1.115 120 I CA 0.323 61.387 61.300 -0.393 0.000 1.451 120 I CB -0.253 37.688 38.000 -0.100 0.000 1.251 120 I HN 0.128 nan 8.210 nan 0.000 0.456 121 V N 1.307 121.087 119.914 -0.223 0.000 2.255 121 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 121 V C 2.085 178.102 176.094 -0.128 0.000 1.051 121 V CA 2.095 64.283 62.300 -0.187 0.000 1.018 121 V CB -0.735 30.936 31.823 -0.253 0.000 0.641 121 V HN 0.386 nan 8.190 nan 0.000 0.445 122 D N 0.179 120.495 120.400 -0.139 0.000 2.156 122 D HA -0.157 4.483 4.640 -0.001 0.000 0.190 122 D C -0.091 176.159 176.300 -0.084 0.000 0.998 122 D CA 2.340 56.288 54.000 -0.087 0.000 0.842 122 D CB -1.991 38.757 40.800 -0.086 0.000 0.974 122 D HN 0.374 nan 8.370 nan 0.000 0.447 123 P HA -0.105 nan 4.420 nan 0.000 0.218 123 P C 1.954 179.219 177.300 -0.057 0.000 1.148 123 P CA 1.028 64.041 63.100 -0.145 0.000 0.822 123 P CB -0.036 31.493 31.700 -0.285 0.000 0.784 124 I N -0.773 119.734 120.570 -0.107 0.000 2.315 124 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 124 I C 2.499 178.731 176.117 0.191 0.000 1.117 124 I CA 1.005 62.330 61.300 0.042 0.000 1.404 124 I CB -0.406 37.598 38.000 0.007 0.000 1.071 124 I HN -0.186 nan 8.210 nan 0.000 0.419 125 V N 0.620 120.661 119.914 0.211 0.000 2.427 125 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 125 V C 1.756 177.987 176.094 0.229 0.000 1.051 125 V CA 1.775 64.267 62.300 0.320 0.000 1.048 125 V CB -0.622 31.371 31.823 0.283 0.000 0.666 125 V HN 0.397 nan 8.190 nan 0.000 0.456 126 D N 0.343 120.826 120.400 0.137 0.000 2.348 126 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 126 D C 2.266 178.634 176.300 0.112 0.000 0.970 126 D CA 1.377 55.439 54.000 0.104 0.000 0.889 126 D CB -0.088 40.750 40.800 0.064 0.000 0.912 126 D HN 0.624 nan 8.370 nan 0.000 0.524 127 S N -0.874 114.912 115.700 0.144 0.000 2.522 127 S HA 0.181 4.650 4.470 -0.001 0.000 0.227 127 S C 1.803 176.492 174.600 0.149 0.000 0.986 127 S CA 0.757 59.042 58.200 0.141 0.000 0.929 127 S CB 0.331 63.626 63.200 0.160 0.000 0.769 127 S HN 0.294 nan 8.310 nan 0.000 0.529 128 G N 0.605 109.509 108.800 0.174 0.000 2.184 128 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.206 128 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.206 128 G C -0.098 174.905 174.900 0.172 0.000 0.995 128 G CA -0.227 44.956 45.100 0.140 0.000 0.651 128 G HN 0.645 nan 8.290 nan 0.000 0.511 129 F N 3.524 123.541 119.950 0.112 0.000 2.514 129 F HA 0.271 4.797 4.527 -0.001 0.000 0.399 129 F C 1.006 176.939 175.800 0.221 0.000 1.011 129 F CA 0.327 58.392 58.000 0.110 0.000 1.109 129 F CB 0.352 39.380 39.000 0.046 0.000 0.980 129 F HN 0.259 nan 8.300 nan 0.000 0.538 130 N N 4.470 122.882 118.700 -0.480 0.000 2.467 130 N HA 0.224 4.964 4.740 -0.001 0.000 0.278 130 N C 0.375 175.534 175.510 -0.586 0.000 1.306 130 N CA 0.045 52.829 53.050 -0.444 0.000 0.905 130 N CB 0.333 38.655 38.487 -0.274 0.000 1.236 130 N HN 0.648 nan 8.380 nan 0.000 0.509 131 G N 0.542 108.535 108.800 -1.344 0.000 2.773 131 G HA2 0.576 4.535 3.960 -0.001 0.000 0.186 131 G HA3 0.576 4.535 3.960 -0.001 0.000 0.186 131 G C -0.290 174.420 174.900 -0.317 0.000 1.411 131 G CA -0.674 43.980 45.100 -0.742 0.000 1.054 131 G HN 0.172 nan 8.290 nan 0.000 0.579 132 I N -0.160 120.442 120.570 0.052 0.000 2.525 132 I HA 0.369 4.538 4.170 -0.001 0.000 0.301 132 I C -1.122 175.089 176.117 0.156 0.000 0.992 132 I CA -0.427 60.969 61.300 0.160 0.000 1.162 132 I CB 1.958 40.045 38.000 0.144 0.000 1.332 132 I HN 0.087 nan 8.210 nan 0.000 0.458 133 F N 5.622 125.695 119.950 0.205 0.000 2.427 133 F HA 0.434 4.960 4.527 -0.001 0.000 0.346 133 F C -0.303 175.516 175.800 0.031 0.000 1.120 133 F CA -0.614 57.431 58.000 0.075 0.000 1.033 133 F CB 1.534 40.515 39.000 -0.033 0.000 1.126 133 F HN 0.142 nan 8.300 nan 0.000 0.462 134 L N 5.901 127.235 121.223 0.184 0.000 2.353 134 L HA 0.587 4.926 4.340 -0.001 0.000 0.270 134 L C -1.239 175.644 176.870 0.022 0.000 1.003 134 L CA -0.560 54.325 54.840 0.074 0.000 0.862 134 L CB 0.966 43.038 42.059 0.023 0.000 1.221 134 L HN 0.289 nan 8.230 nan 0.000 0.430 135 V N 4.664 124.580 119.914 0.004 0.000 2.465 135 V HA 0.634 4.753 4.120 -0.001 0.000 0.279 135 V C 0.974 177.040 176.094 -0.048 0.000 1.045 135 V CA 0.340 62.621 62.300 -0.031 0.000 0.938 135 V CB 0.937 32.727 31.823 -0.056 0.000 0.986 135 V HN 0.889 nan 8.190 nan 0.000 0.467 136 A N 3.416 126.202 122.820 -0.057 0.000 2.390 136 A HA 0.697 5.017 4.320 -0.001 0.000 0.225 136 A C 1.209 178.780 177.584 -0.021 0.000 1.232 136 A CA 0.530 52.535 52.037 -0.054 0.000 0.964 136 A CB 0.080 19.026 19.000 -0.091 0.000 1.064 136 A HN 1.040 nan 8.150 nan 0.000 0.525 137 A N 0.724 123.533 122.820 -0.017 0.000 2.520 137 A HA 0.375 4.695 4.320 -0.001 0.000 0.235 137 A C 0.021 177.618 177.584 0.022 0.000 1.065 137 A CA 0.146 52.183 52.037 0.000 0.000 0.764 137 A CB -0.239 18.755 19.000 -0.009 0.000 1.002 137 A HN 0.643 nan 8.150 nan 0.000 0.502 138 N N 1.908 120.628 118.700 0.034 0.000 2.405 138 N HA 0.465 5.204 4.740 -0.001 0.000 0.299 138 N C -2.816 172.713 175.510 0.032 0.000 1.075 138 N CA -1.493 51.588 53.050 0.052 0.000 0.884 138 N CB 1.665 40.193 38.487 0.068 0.000 1.194 138 N HN 0.509 nan 8.380 nan 0.000 0.491 139 P HA -0.018 nan 4.420 nan 0.000 0.276 139 P C 0.792 178.132 177.300 0.067 0.000 1.243 139 P CA -0.088 63.045 63.100 0.055 0.000 0.768 139 P CB 1.628 33.350 31.700 0.036 0.000 0.856 140 V N 3.952 123.923 119.914 0.095 0.000 2.233 140 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 140 V C 1.826 177.955 176.094 0.058 0.000 1.050 140 V CA 2.299 64.637 62.300 0.064 0.000 1.010 140 V CB -0.810 31.047 31.823 0.056 0.000 0.637 140 V HN 0.500 nan 8.190 nan 0.000 0.444 141 D N -0.232 120.223 120.400 0.091 0.000 2.116 141 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 141 D C 2.079 178.461 176.300 0.136 0.000 0.998 141 D CA 2.274 56.342 54.000 0.112 0.000 0.836 141 D CB -0.197 40.676 40.800 0.121 0.000 0.951 141 D HN 0.528 nan 8.370 nan 0.000 0.449 142 I N 0.743 121.379 120.570 0.111 0.000 2.163 142 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 142 I C 2.501 178.725 176.117 0.179 0.000 1.081 142 I CA 0.760 62.138 61.300 0.130 0.000 1.353 142 I CB -0.206 37.837 38.000 0.072 0.000 1.054 142 I HN -0.049 nan 8.210 nan 0.000 0.407 143 L N -0.049 121.236 121.223 0.103 0.000 2.265 143 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 143 L C 2.476 179.370 176.870 0.041 0.000 1.117 143 L CA 1.126 56.013 54.840 0.077 0.000 0.782 143 L CB -0.899 41.175 42.059 0.026 0.000 0.914 143 L HN 0.276 nan 8.230 nan 0.000 0.441 144 T N -1.462 113.084 114.554 -0.013 0.000 2.812 144 T HA -0.206 4.143 4.350 -0.001 0.000 0.264 144 T C 1.709 176.257 174.700 -0.255 0.000 1.042 144 T CA 1.041 63.017 62.100 -0.207 0.000 1.140 144 T CB -0.292 68.376 68.868 -0.332 0.000 0.870 144 T HN 0.300 nan 8.240 nan 0.000 0.445 145 Y N 2.152 122.386 120.300 -0.111 0.000 2.274 145 Y HA 0.030 4.580 4.550 -0.001 0.000 0.290 145 Y C 2.418 178.502 175.900 0.306 0.000 1.145 145 Y CA 0.635 58.890 58.100 0.258 0.000 1.203 145 Y CB -0.606 38.083 38.460 0.382 0.000 0.984 145 Y HN 0.179 nan 8.280 nan 0.000 0.533 146 A N -0.820 122.291 122.820 0.485 0.000 1.898 146 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 146 A C 2.233 179.899 177.584 0.137 0.000 1.181 146 A CA 2.119 54.424 52.037 0.446 0.000 0.620 146 A CB -1.253 17.974 19.000 0.378 0.000 0.819 146 A HN 0.469 nan 8.150 nan 0.000 0.442 147 T N -1.380 113.168 114.554 -0.011 0.000 2.746 147 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 147 T C 1.482 176.065 174.700 -0.196 0.000 1.039 147 T CA 1.541 63.502 62.100 -0.231 0.000 1.142 147 T CB -0.376 68.266 68.868 -0.377 0.000 0.866 147 T HN 0.753 nan 8.240 nan 0.000 0.444 148 W N 2.258 123.425 121.300 -0.223 0.000 2.333 148 W HA -0.108 4.551 4.660 -0.001 0.000 0.316 148 W C 2.292 178.739 176.519 -0.119 0.000 1.215 148 W CA 1.151 58.426 57.345 -0.116 0.000 1.278 148 W CB -0.389 29.082 29.460 0.018 0.000 1.154 148 W HN 0.081 nan 8.180 nan 0.000 0.486 149 K N -0.181 119.976 120.400 -0.404 0.000 2.057 149 K HA -0.160 4.160 4.320 -0.001 0.000 0.207 149 K C 2.199 178.582 176.600 -0.361 0.000 1.049 149 K CA 1.782 57.685 56.287 -0.639 0.000 0.931 149 K CB -0.590 31.643 32.500 -0.444 0.000 0.714 149 K HN 0.240 nan 8.250 nan 0.000 0.440 150 L N 0.428 121.539 121.223 -0.187 0.000 2.275 150 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 150 L C 2.202 178.984 176.870 -0.147 0.000 1.119 150 L CA 1.230 55.991 54.840 -0.131 0.000 0.790 150 L CB -0.153 41.849 42.059 -0.094 0.000 0.919 150 L HN 0.288 nan 8.230 nan 0.000 0.443 151 S N -2.228 113.362 115.700 -0.184 0.000 2.497 151 S HA 0.213 4.683 4.470 -0.001 0.000 0.218 151 S C 1.657 176.353 174.600 0.160 0.000 1.023 151 S CA 0.417 58.599 58.200 -0.029 0.000 0.913 151 S CB 0.956 64.003 63.200 -0.255 0.000 0.800 151 S HN 0.429 nan 8.310 nan 0.000 0.505 152 G N 0.980 109.733 108.800 -0.078 0.000 2.304 152 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.252 152 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.252 152 G C 0.087 175.016 174.900 0.049 0.000 1.014 152 G CA 0.155 45.179 45.100 -0.128 0.000 0.619 152 G HN 0.461 nan 8.290 nan 0.000 0.525 153 F N 2.456 122.404 119.950 -0.004 0.000 2.654 153 F HA 0.288 4.814 4.527 -0.001 0.000 0.338 153 F C -1.139 174.799 175.800 0.230 0.000 1.126 153 F CA -0.188 57.895 58.000 0.139 0.000 1.352 153 F CB -0.243 38.924 39.000 0.279 0.000 1.013 153 F HN -0.015 nan 8.300 nan 0.000 0.632 154 P HA 0.058 nan 4.420 nan 0.000 0.271 154 P C 0.083 177.562 177.300 0.298 0.000 1.216 154 P CA -0.053 63.196 63.100 0.248 0.000 0.776 154 P CB 0.522 32.283 31.700 0.103 0.000 0.881 155 K N 2.018 122.469 120.400 0.083 0.000 2.366 155 K HA -0.191 4.128 4.320 -0.001 0.000 0.202 155 K C 1.167 177.777 176.600 0.017 0.000 1.045 155 K CA 1.444 57.576 56.287 -0.258 0.000 0.934 155 K CB -0.435 31.644 32.500 -0.701 0.000 0.746 155 K HN 0.562 nan 8.250 nan 0.000 0.470 156 N N -0.107 118.643 118.700 0.083 0.000 2.236 156 N HA -0.008 4.731 4.740 -0.001 0.000 0.196 156 N C 0.752 176.367 175.510 0.176 0.000 1.114 156 N CA 0.013 53.131 53.050 0.114 0.000 0.859 156 N CB 0.469 38.991 38.487 0.059 0.000 0.982 156 N HN 0.059 nan 8.380 nan 0.000 0.493 157 R N 0.477 121.133 120.500 0.259 0.000 2.397 157 R HA 0.289 4.628 4.340 -0.001 0.000 0.241 157 R C -0.244 176.299 176.300 0.405 0.000 0.914 157 R CA -0.006 56.290 56.100 0.326 0.000 1.071 157 R CB 0.965 31.516 30.300 0.419 0.000 1.116 157 R HN 0.025 nan 8.270 nan 0.000 0.524 158 V N 1.828 121.962 119.914 0.367 0.000 2.376 158 V HA 0.383 4.503 4.120 -0.001 0.000 0.287 158 V C -0.183 176.020 176.094 0.182 0.000 1.015 158 V CA -0.815 61.659 62.300 0.290 0.000 0.834 158 V CB 2.097 34.068 31.823 0.247 0.000 1.001 158 V HN -0.232 nan 8.190 nan 0.000 0.428 159 V N 3.200 123.193 119.914 0.132 0.000 2.735 159 V HA 0.887 5.006 4.120 -0.001 0.000 0.310 159 V C 0.572 176.676 176.094 0.018 0.000 1.061 159 V CA -0.409 61.948 62.300 0.094 0.000 0.913 159 V CB 2.148 34.042 31.823 0.117 0.000 1.005 159 V HN 0.905 nan 8.190 nan 0.000 0.428 160 G N 0.831 109.633 108.800 0.004 0.000 2.432 160 G HA2 0.486 4.446 3.960 -0.001 0.000 0.331 160 G HA3 0.486 4.446 3.960 -0.001 0.000 0.331 160 G C 0.808 175.705 174.900 -0.006 0.000 1.170 160 G CA 0.197 45.285 45.100 -0.020 0.000 0.943 160 G HN 0.883 nan 8.290 nan 0.000 0.483 161 S N 0.643 116.322 115.700 -0.034 0.000 2.440 161 S HA 0.096 4.565 4.470 -0.001 0.000 0.238 161 S C 2.081 176.635 174.600 -0.076 0.000 1.010 161 S CA 1.005 59.172 58.200 -0.055 0.000 0.972 161 S CB -0.736 62.412 63.200 -0.086 0.000 0.774 161 S HN 2.208 nan 8.310 nan 0.000 0.501 162 G N 1.858 110.620 108.800 -0.065 0.000 2.660 162 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.321 162 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.321 162 G C 0.759 175.573 174.900 -0.143 0.000 1.246 162 G CA 1.949 47.018 45.100 -0.051 0.000 1.000 162 G HN 1.406 nan 8.290 nan 0.000 0.550 163 T N -2.462 112.051 114.554 -0.069 0.000 3.132 163 T HA 0.503 4.853 4.350 -0.001 0.000 0.274 163 T C 2.168 176.856 174.700 -0.020 0.000 1.011 163 T CA 1.134 63.206 62.100 -0.048 0.000 0.899 163 T CB 0.148 69.023 68.868 0.011 0.000 1.089 163 T HN 1.631 nan 8.240 nan 0.000 0.543 164 S N 2.059 117.744 115.700 -0.024 0.000 2.365 164 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 164 S C 1.831 176.441 174.600 0.017 0.000 1.039 164 S CA 1.258 59.468 58.200 0.017 0.000 1.033 164 S CB -0.862 62.347 63.200 0.016 0.000 0.887 164 S HN 0.415 nan 8.310 nan 0.000 0.447 165 L N 2.699 123.910 121.223 -0.019 0.000 1.976 165 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 165 L C 1.825 178.713 176.870 0.031 0.000 1.071 165 L CA 2.341 57.182 54.840 0.001 0.000 0.746 165 L CB -1.318 40.727 42.059 -0.024 0.000 0.890 165 L HN 0.128 nan 8.230 nan 0.000 0.432 166 D N -0.812 119.607 120.400 0.033 0.000 2.149 166 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 166 D C 2.039 178.404 176.300 0.109 0.000 0.990 166 D CA 1.901 55.941 54.000 0.067 0.000 0.839 166 D CB -0.334 40.511 40.800 0.076 0.000 0.948 166 D HN 0.450 nan 8.370 nan 0.000 0.460 167 T N 0.803 115.420 114.554 0.105 0.000 2.737 167 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 167 T C 2.087 176.862 174.700 0.125 0.000 1.038 167 T CA 1.471 63.667 62.100 0.160 0.000 1.144 167 T CB -0.336 68.618 68.868 0.143 0.000 0.866 167 T HN 0.207 nan 8.240 nan 0.000 0.434 168 A N 1.871 124.734 122.820 0.073 0.000 1.892 168 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 168 A C 2.281 179.887 177.584 0.037 0.000 1.188 168 A CA 2.172 54.231 52.037 0.037 0.000 0.631 168 A CB -0.551 18.468 19.000 0.032 0.000 0.822 168 A HN 0.317 nan 8.150 nan 0.000 0.447 169 R N -1.402 119.140 120.500 0.069 0.000 2.115 169 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 169 R C 1.718 178.092 176.300 0.124 0.000 1.100 169 R CA 1.431 57.574 56.100 0.072 0.000 0.980 169 R CB -0.885 29.457 30.300 0.070 0.000 0.875 169 R HN 0.473 nan 8.270 nan 0.000 0.445 170 F N 1.097 121.035 119.950 -0.019 0.000 2.102 170 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 170 F C 1.769 177.537 175.800 -0.053 0.000 1.105 170 F CA 1.595 59.583 58.000 -0.019 0.000 1.239 170 F CB -0.256 38.733 39.000 -0.019 0.000 0.991 170 F HN -0.048 nan 8.300 nan 0.000 0.474 171 R N -0.352 120.054 120.500 -0.157 0.000 2.096 171 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 171 R C 2.205 178.375 176.300 -0.217 0.000 1.127 171 R CA 1.511 57.437 56.100 -0.290 0.000 0.968 171 R CB -0.617 29.560 30.300 -0.204 0.000 0.861 171 R HN 0.305 nan 8.270 nan 0.000 0.440 172 Q N 0.659 120.391 119.800 -0.114 0.000 2.084 172 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 172 Q C 1.911 177.860 176.000 -0.085 0.000 0.978 172 Q CA 1.982 57.734 55.803 -0.086 0.000 0.844 172 Q CB -0.070 28.645 28.738 -0.040 0.000 0.898 172 Q HN 0.119 nan 8.270 nan 0.000 0.426 173 S N -0.263 115.400 115.700 -0.060 0.000 2.383 173 S HA -0.032 4.437 4.470 -0.001 0.000 0.227 173 S C 1.800 176.353 174.600 -0.078 0.000 1.026 173 S CA 1.104 59.286 58.200 -0.031 0.000 0.981 173 S CB -0.240 62.991 63.200 0.051 0.000 0.818 173 S HN 0.408 nan 8.310 nan 0.000 0.472 174 I N 1.632 122.093 120.570 -0.182 0.000 2.315 174 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 174 I C 2.694 178.686 176.117 -0.207 0.000 1.117 174 I CA 1.004 62.175 61.300 -0.215 0.000 1.404 174 I CB -0.513 37.262 38.000 -0.375 0.000 1.071 174 I HN 0.258 nan 8.210 nan 0.000 0.419 175 A N 0.845 123.540 122.820 -0.208 0.000 1.902 175 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 175 A C 2.195 179.700 177.584 -0.132 0.000 1.181 175 A CA 1.749 53.670 52.037 -0.192 0.000 0.623 175 A CB -0.562 18.336 19.000 -0.169 0.000 0.818 175 A HN 0.454 nan 8.150 nan 0.000 0.443 176 E N -0.895 119.250 120.200 -0.093 0.000 2.031 176 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 176 E C 2.116 178.687 176.600 -0.048 0.000 0.994 176 E CA 1.386 57.751 56.400 -0.058 0.000 0.800 176 E CB -0.325 29.353 29.700 -0.036 0.000 0.752 176 E HN 0.694 nan 8.360 nan 0.000 0.447 177 M N 0.848 120.422 119.600 -0.043 0.000 2.080 177 M HA -0.178 4.302 4.480 -0.001 0.000 0.260 177 M C 2.225 178.508 176.300 -0.029 0.000 1.068 177 M CA 1.473 56.761 55.300 -0.020 0.000 1.109 177 M CB 0.022 32.620 32.600 -0.002 0.000 1.342 177 M HN 0.008 nan 8.290 nan 0.000 0.405 178 V N 0.843 120.703 119.914 -0.090 0.000 2.871 178 V HA -0.143 3.976 4.120 -0.001 0.000 0.256 178 V C 0.550 176.602 176.094 -0.069 0.000 1.082 178 V CA 1.343 63.569 62.300 -0.123 0.000 1.105 178 V CB -0.920 30.664 31.823 -0.400 0.000 0.713 178 V HN 0.883 nan 8.190 nan 0.000 0.473 179 N N -0.265 118.389 118.700 -0.077 0.000 2.746 179 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 179 N C -0.995 174.485 175.510 -0.050 0.000 1.055 179 N CA 0.700 53.722 53.050 -0.046 0.000 0.699 179 N CB -0.818 37.663 38.487 -0.010 0.000 0.919 179 N HN 0.215 nan 8.380 nan 0.000 0.548 180 V N 0.841 120.689 119.914 -0.109 0.000 2.733 180 V HA 0.242 4.361 4.120 -0.001 0.000 0.306 180 V C -0.152 175.864 176.094 -0.131 0.000 1.084 180 V CA -0.887 61.345 62.300 -0.113 0.000 0.905 180 V CB 1.802 33.506 31.823 -0.198 0.000 1.010 180 V HN 0.426 nan 8.190 nan 0.000 0.424 181 D N 3.583 123.927 120.400 -0.092 0.000 2.662 181 D HA 0.064 4.703 4.640 -0.001 0.000 0.233 181 D C 1.307 177.526 176.300 -0.135 0.000 1.129 181 D CA 0.955 54.900 54.000 -0.091 0.000 0.851 181 D CB 1.469 42.233 40.800 -0.060 0.000 1.152 181 D HN 0.756 nan 8.370 nan 0.000 0.507 182 A N 5.177 127.917 122.820 -0.133 0.000 1.997 182 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 182 A C 2.186 179.665 177.584 -0.175 0.000 1.172 182 A CA 1.634 53.573 52.037 -0.165 0.000 0.645 182 A CB -0.352 18.573 19.000 -0.126 0.000 0.813 182 A HN 0.756 nan 8.150 nan 0.000 0.454 183 R N -0.454 119.972 120.500 -0.123 0.000 2.127 183 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 183 R C 1.870 178.083 176.300 -0.146 0.000 1.134 183 R CA 1.569 57.612 56.100 -0.095 0.000 0.975 183 R CB -0.191 30.083 30.300 -0.043 0.000 0.865 183 R HN 0.520 nan 8.270 nan 0.000 0.447 184 S N -0.367 115.202 115.700 -0.218 0.000 2.558 184 S HA 0.084 4.553 4.470 -0.001 0.000 0.217 184 S C 0.258 174.374 174.600 -0.806 0.000 0.975 184 S CA -0.086 57.913 58.200 -0.336 0.000 0.912 184 S CB 0.694 63.798 63.200 -0.159 0.000 0.776 184 S HN -0.055 nan 8.310 nan 0.000 0.526 185 V N 4.574 124.110 119.914 -0.629 0.000 2.427 185 V HA 0.168 4.288 4.120 -0.001 0.000 0.268 185 V C -0.337 175.367 176.094 -0.650 0.000 1.046 185 V CA -0.264 61.673 62.300 -0.606 0.000 0.970 185 V CB 0.097 31.678 31.823 -0.404 0.000 1.001 185 V HN 0.428 nan 8.190 nan 0.000 0.476 186 H N 4.368 123.318 119.070 -0.200 0.000 2.551 186 H HA 0.819 5.374 4.556 -0.001 0.000 0.321 186 H C 0.015 175.173 175.328 -0.284 0.000 1.028 186 H CA -0.266 55.636 56.048 -0.243 0.000 1.215 186 H CB 1.792 31.473 29.762 -0.134 0.000 1.414 186 H HN 0.749 nan 8.280 nan 0.000 0.480 187 A N 3.294 125.909 122.820 -0.342 0.000 2.604 187 A HA 0.659 4.979 4.320 -0.001 0.000 0.295 187 A C -1.992 175.375 177.584 -0.362 0.000 1.067 187 A CA -0.678 51.190 52.037 -0.280 0.000 0.683 187 A CB 1.687 20.482 19.000 -0.341 0.000 1.281 187 A HN 0.590 nan 8.150 nan 0.000 0.407 188 Y N -0.184 120.117 120.300 0.001 0.000 2.524 188 Y HA 0.653 5.202 4.550 -0.001 0.000 0.347 188 Y C -0.310 175.467 175.900 -0.206 0.000 1.005 188 Y CA -0.649 57.410 58.100 -0.069 0.000 1.025 188 Y CB 2.437 40.822 38.460 -0.124 0.000 1.275 188 Y HN 0.573 nan 8.280 nan 0.000 0.460 189 I N 4.184 124.727 120.570 -0.045 0.000 2.406 189 I HA 0.482 4.652 4.170 -0.001 0.000 0.290 189 I C -0.653 175.261 176.117 -0.338 0.000 0.999 189 I CA -0.352 60.761 61.300 -0.312 0.000 1.124 189 I CB 1.375 39.274 38.000 -0.167 0.000 1.289 189 I HN 0.549 nan 8.210 nan 0.000 0.441 190 M N 3.550 122.739 119.600 -0.685 0.000 2.775 190 M HA 0.816 5.295 4.480 -0.001 0.000 0.296 190 M C 0.281 176.360 176.300 -0.369 0.000 1.248 190 M CA -0.564 54.418 55.300 -0.530 0.000 0.800 190 M CB 2.239 34.479 32.600 -0.599 0.000 1.765 190 M HN 0.752 nan 8.290 nan 0.000 0.472 191 G N 0.888 109.617 108.800 -0.118 0.000 2.610 191 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.304 191 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.304 191 G C -0.942 173.988 174.900 0.051 0.000 1.309 191 G CA -0.512 44.625 45.100 0.062 0.000 0.906 191 G HN 0.983 nan 8.290 nan 0.000 0.521 192 E N -0.221 120.024 120.200 0.074 0.000 2.415 192 E HA 0.302 4.651 4.350 -0.001 0.000 0.263 192 E C 0.567 177.224 176.600 0.095 0.000 0.995 192 E CA -0.153 56.292 56.400 0.076 0.000 0.915 192 E CB 0.232 29.964 29.700 0.053 0.000 0.951 192 E HN 0.828 nan 8.360 nan 0.000 0.449 193 H N 3.629 122.710 119.070 0.019 0.000 2.929 193 H HA 0.390 4.945 4.556 -0.001 0.000 0.317 193 H C 0.337 175.675 175.328 0.017 0.000 1.031 193 H CA 1.481 57.536 56.048 0.013 0.000 1.466 193 H CB 0.391 30.160 29.762 0.011 0.000 1.482 193 H HN 0.740 nan 8.280 nan 0.000 0.561 194 G N 4.114 112.658 108.800 -0.428 0.000 2.247 194 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.229 194 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.229 194 G C 0.313 175.116 174.900 -0.161 0.000 1.345 194 G CA 0.017 44.895 45.100 -0.370 0.000 1.100 194 G HN 0.513 nan 8.290 nan 0.000 0.473 195 D N 0.513 120.846 120.400 -0.111 0.000 2.123 195 D HA -0.106 4.534 4.640 -0.001 0.000 0.196 195 D C 2.585 178.886 176.300 0.002 0.000 0.992 195 D CA 2.481 56.442 54.000 -0.065 0.000 0.833 195 D CB -0.256 40.506 40.800 -0.063 0.000 0.954 195 D HN 0.669 nan 8.370 nan 0.000 0.455 196 T N -1.175 113.394 114.554 0.024 0.000 3.144 196 T HA 0.043 4.393 4.350 -0.001 0.000 0.249 196 T C 0.603 175.403 174.700 0.166 0.000 1.089 196 T CA -0.461 61.685 62.100 0.077 0.000 0.989 196 T CB -0.204 68.692 68.868 0.047 0.000 0.992 196 T HN 0.232 nan 8.240 nan 0.000 0.540 197 E N 1.509 121.806 120.200 0.163 0.000 2.390 197 E HA 0.445 4.794 4.350 -0.001 0.000 0.261 197 E C -0.492 176.294 176.600 0.309 0.000 1.076 197 E CA -1.013 55.505 56.400 0.196 0.000 0.905 197 E CB 0.307 30.075 29.700 0.113 0.000 0.984 197 E HN 0.516 nan 8.360 nan 0.000 0.427 198 F N -1.160 118.751 119.950 -0.066 0.000 2.613 198 F HA 0.654 5.181 4.527 -0.001 0.000 0.314 198 F C -3.031 172.411 175.800 -0.597 0.000 1.075 198 F CA -3.511 54.269 58.000 -0.367 0.000 0.945 198 F CB 1.300 40.159 39.000 -0.235 0.000 1.310 198 F HN 0.230 nan 8.300 nan 0.000 0.467 199 P HA 0.277 nan 4.420 nan 0.000 0.292 199 P C -0.810 176.172 177.300 -0.529 0.000 1.283 199 P CA -0.445 62.025 63.100 -1.050 0.000 0.835 199 P CB 2.383 33.076 31.700 -1.678 0.000 1.017 200 V N 4.206 123.916 119.914 -0.339 0.000 2.056 200 V HA 0.055 4.174 4.120 -0.001 0.000 0.267 200 V C 1.231 177.372 176.094 0.080 0.000 1.535 200 V CA -0.096 62.199 62.300 -0.008 0.000 1.475 200 V CB -1.458 30.399 31.823 0.056 0.000 1.441 200 V HN 0.647 nan 8.190 nan 0.000 0.500 201 W N 1.768 123.158 121.300 0.151 0.000 2.321 201 W HA -0.281 4.379 4.660 -0.001 0.000 0.306 201 W C 2.764 179.375 176.519 0.153 0.000 1.217 201 W CA 1.664 59.102 57.345 0.155 0.000 1.257 201 W CB -0.380 29.155 29.460 0.126 0.000 1.145 201 W HN 0.645 nan 8.180 nan 0.000 0.509 202 S N -1.178 114.752 115.700 0.382 0.000 2.365 202 S HA -0.342 4.127 4.470 -0.001 0.000 0.225 202 S C 1.774 176.523 174.600 0.248 0.000 1.039 202 S CA 1.753 60.120 58.200 0.278 0.000 1.033 202 S CB -0.983 62.359 63.200 0.236 0.000 0.887 202 S HN 0.409 nan 8.310 nan 0.000 0.447 203 H N 2.196 121.373 119.070 0.178 0.000 2.525 203 H HA 0.469 5.025 4.556 -0.001 0.000 0.275 203 H C 1.060 176.471 175.328 0.138 0.000 0.984 203 H CA 0.612 56.751 56.048 0.152 0.000 1.264 203 H CB -0.634 29.224 29.762 0.162 0.000 1.432 203 H HN 0.563 nan 8.280 nan 0.000 0.549 204 A N 1.742 124.739 122.820 0.295 0.000 2.565 204 A HA 0.145 4.464 4.320 -0.001 0.000 0.237 204 A C 0.153 177.831 177.584 0.156 0.000 1.053 204 A CA 0.581 52.725 52.037 0.179 0.000 0.755 204 A CB -0.406 18.656 19.000 0.103 0.000 0.980 204 A HN 0.822 nan 8.150 nan 0.000 0.506 205 N N -0.198 118.571 118.700 0.115 0.000 2.610 205 N HA 0.633 5.373 4.740 -0.001 0.000 0.264 205 N C -1.381 174.124 175.510 -0.009 0.000 1.348 205 N CA -0.854 52.257 53.050 0.102 0.000 0.819 205 N CB 1.258 39.837 38.487 0.154 0.000 1.521 205 N HN 0.354 nan 8.380 nan 0.000 0.497 206 I N 0.803 121.346 120.570 -0.045 0.000 2.405 206 I HA 0.479 4.648 4.170 -0.001 0.000 0.280 206 I C 0.894 177.000 176.117 -0.018 0.000 1.027 206 I CA -0.534 60.624 61.300 -0.237 0.000 1.161 206 I CB 1.138 38.711 38.000 -0.710 0.000 1.300 206 I HN 1.076 nan 8.210 nan 0.000 0.463 207 G N 4.207 113.002 108.800 -0.008 0.000 2.189 207 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.267 207 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.267 207 G C 0.940 175.952 174.900 0.187 0.000 0.975 207 G CA 0.350 45.521 45.100 0.118 0.000 0.644 207 G HN 1.350 nan 8.290 nan 0.000 0.537 208 G N -2.862 106.066 108.800 0.213 0.000 2.255 208 G HA2 0.092 4.051 3.960 -0.001 0.000 0.196 208 G HA3 0.092 4.051 3.960 -0.001 0.000 0.196 208 G C 0.215 175.201 174.900 0.143 0.000 0.998 208 G CA 0.285 45.481 45.100 0.161 0.000 0.656 208 G HN 1.516 nan 8.290 nan 0.000 0.490 209 V N 2.965 122.998 119.914 0.197 0.000 2.432 209 V HA 0.510 4.629 4.120 -0.001 0.000 0.275 209 V C 1.190 177.413 176.094 0.216 0.000 1.043 209 V CA 0.052 62.485 62.300 0.222 0.000 0.925 209 V CB 1.166 33.205 31.823 0.360 0.000 0.985 209 V HN 0.328 nan 8.190 nan 0.000 0.466 210 T N 5.693 120.344 114.554 0.160 0.000 2.856 210 T HA 0.041 4.390 4.350 -0.001 0.000 0.329 210 T C 1.562 176.392 174.700 0.217 0.000 1.094 210 T CA -0.200 61.993 62.100 0.154 0.000 1.112 210 T CB 0.385 69.323 68.868 0.117 0.000 1.009 210 T HN 0.383 nan 8.240 nan 0.000 0.550 211 I N 1.308 122.007 120.570 0.214 0.000 2.179 211 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 211 I C 2.770 179.027 176.117 0.233 0.000 1.088 211 I CA 1.550 62.993 61.300 0.239 0.000 1.357 211 I CB -1.937 36.248 38.000 0.308 0.000 1.051 211 I HN 0.810 nan 8.210 nan 0.000 0.409 212 A N 0.691 123.619 122.820 0.180 0.000 1.884 212 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 212 A C 2.194 179.850 177.584 0.120 0.000 1.197 212 A CA 1.869 53.979 52.037 0.122 0.000 0.637 212 A CB -0.627 18.434 19.000 0.101 0.000 0.827 212 A HN 0.387 nan 8.150 nan 0.000 0.450 213 E N -1.316 118.961 120.200 0.130 0.000 2.153 213 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 213 E C 1.825 178.490 176.600 0.109 0.000 0.988 213 E CA 0.689 57.144 56.400 0.092 0.000 0.811 213 E CB -0.368 29.383 29.700 0.085 0.000 0.746 213 E HN 0.880 nan 8.360 nan 0.000 0.466 214 W N 1.365 122.690 121.300 0.041 0.000 2.381 214 W HA -0.144 4.515 4.660 -0.001 0.000 0.301 214 W C 1.800 178.362 176.519 0.071 0.000 1.205 214 W CA 1.048 58.441 57.345 0.079 0.000 1.285 214 W CB -0.102 29.425 29.460 0.111 0.000 1.133 214 W HN -0.137 nan 8.180 nan 0.000 0.521 215 V N 1.555 121.647 119.914 0.297 0.000 2.407 215 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 215 V C 2.415 178.534 176.094 0.042 0.000 1.055 215 V CA 2.154 64.562 62.300 0.181 0.000 1.049 215 V CB -0.833 31.062 31.823 0.119 0.000 0.662 215 V HN 0.083 nan 8.190 nan 0.000 0.455 216 K N 0.566 120.962 120.400 -0.007 0.000 1.991 216 K HA -0.160 4.160 4.320 -0.001 0.000 0.212 216 K C 2.354 178.857 176.600 -0.160 0.000 1.049 216 K CA 1.637 57.887 56.287 -0.063 0.000 0.932 216 K CB -0.540 31.925 32.500 -0.057 0.000 0.717 216 K HN 0.453 nan 8.250 nan 0.000 0.441 217 A N 1.498 124.139 122.820 -0.299 0.000 1.978 217 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 217 A C 0.531 177.633 177.584 -0.803 0.000 1.170 217 A CA 1.236 52.916 52.037 -0.596 0.000 0.636 217 A CB -0.314 18.177 19.000 -0.848 0.000 0.810 217 A HN 0.304 nan 8.150 nan 0.000 0.448 218 H N -1.928 117.038 119.070 -0.173 0.000 2.791 218 H HA 0.276 4.831 4.556 -0.001 0.000 0.272 218 H C -2.357 172.972 175.328 0.001 0.000 1.188 218 H CA -1.987 54.006 56.048 -0.092 0.000 1.436 218 H CB 0.939 30.640 29.762 -0.102 0.000 1.467 218 H HN 0.175 nan 8.280 nan 0.000 0.500 219 P HA -0.099 nan 4.420 nan 0.000 0.223 219 P C 1.073 178.416 177.300 0.070 0.000 1.151 219 P CA 0.854 63.984 63.100 0.051 0.000 0.787 219 P CB 0.575 32.285 31.700 0.017 0.000 0.788 220 E N -0.552 119.704 120.200 0.092 0.000 2.219 220 E HA -0.129 4.220 4.350 -0.001 0.000 0.198 220 E C 0.677 177.326 176.600 0.082 0.000 0.998 220 E CA 0.760 57.207 56.400 0.078 0.000 0.818 220 E CB -0.657 29.091 29.700 0.080 0.000 0.741 220 E HN 0.236 nan 8.360 nan 0.000 0.477 221 I N 1.906 122.547 120.570 0.118 0.000 2.396 221 I HA 0.135 4.305 4.170 -0.001 0.000 0.289 221 I C 0.135 176.291 176.117 0.066 0.000 1.056 221 I CA -0.468 60.898 61.300 0.110 0.000 1.365 221 I CB 0.656 38.765 38.000 0.181 0.000 1.407 221 I HN -0.141 nan 8.210 nan 0.000 0.509 222 K N 4.458 124.881 120.400 0.038 0.000 2.156 222 K HA 0.329 4.649 4.320 -0.001 0.000 0.254 222 K C 0.781 177.366 176.600 -0.026 0.000 0.950 222 K CA -0.520 55.772 56.287 0.009 0.000 0.849 222 K CB 1.261 33.768 32.500 0.011 0.000 1.100 222 K HN 0.326 nan 8.250 nan 0.000 0.434 223 E N 0.699 120.864 120.200 -0.057 0.000 2.204 223 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 223 E C 0.531 177.076 176.600 -0.091 0.000 0.989 223 E CA 1.185 57.510 56.400 -0.125 0.000 0.824 223 E CB 0.168 29.788 29.700 -0.132 0.000 0.756 223 E HN 0.508 nan 8.360 nan 0.000 0.477 224 D N 0.242 120.619 120.400 -0.038 0.000 2.144 224 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 224 D C 1.619 177.931 176.300 0.019 0.000 0.978 224 D CA 0.858 54.853 54.000 -0.007 0.000 0.833 224 D CB 0.086 40.888 40.800 0.002 0.000 0.961 224 D HN 0.067 nan 8.370 nan 0.000 0.470 225 K N 0.712 121.125 120.400 0.021 0.000 2.062 225 K HA 0.000 4.320 4.320 -0.001 0.000 0.205 225 K C 2.474 179.128 176.600 0.091 0.000 1.051 225 K CA 0.287 56.605 56.287 0.052 0.000 0.941 225 K CB -0.704 31.823 32.500 0.046 0.000 0.719 225 K HN 0.243 nan 8.250 nan 0.000 0.440 226 L N 0.827 122.078 121.223 0.048 0.000 2.056 226 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 226 L C 2.472 179.475 176.870 0.221 0.000 1.078 226 L CA 0.704 55.601 54.840 0.095 0.000 0.749 226 L CB -0.545 41.377 42.059 -0.227 0.000 0.901 226 L HN -0.134 nan 8.230 nan 0.000 0.433 227 V N -0.003 119.947 119.914 0.061 0.000 2.358 227 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 227 V C 2.554 178.813 176.094 0.274 0.000 1.047 227 V CA 1.737 64.146 62.300 0.181 0.000 1.035 227 V CB -0.532 31.317 31.823 0.044 0.000 0.658 227 V HN 0.432 nan 8.190 nan 0.000 0.452 228 K N -0.201 120.303 120.400 0.173 0.000 2.148 228 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 228 K C 2.208 178.905 176.600 0.162 0.000 1.050 228 K CA 1.598 57.968 56.287 0.137 0.000 0.942 228 K CB -0.155 32.396 32.500 0.085 0.000 0.724 228 K HN 0.460 nan 8.250 nan 0.000 0.446 229 M N 0.303 120.047 119.600 0.241 0.000 2.065 229 M HA -0.220 4.259 4.480 -0.001 0.000 0.259 229 M C 1.998 178.471 176.300 0.289 0.000 1.069 229 M CA 1.838 57.303 55.300 0.274 0.000 1.110 229 M CB -0.372 32.452 32.600 0.374 0.000 1.328 229 M HN 0.187 nan 8.290 nan 0.000 0.405 230 F N 1.387 121.530 119.950 0.323 0.000 2.126 230 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 230 F C 1.890 177.692 175.800 0.002 0.000 1.096 230 F CA 2.212 60.245 58.000 0.055 0.000 1.255 230 F CB -0.572 38.434 39.000 0.009 0.000 0.997 230 F HN 0.313 nan 8.300 nan 0.000 0.479 231 E N 0.017 120.072 120.200 -0.241 0.000 2.058 231 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 231 E C 1.930 178.368 176.600 -0.269 0.000 0.997 231 E CA 1.473 57.685 56.400 -0.313 0.000 0.801 231 E CB -0.307 29.368 29.700 -0.041 0.000 0.746 231 E HN 0.446 nan 8.360 nan 0.000 0.450 232 D N 0.323 120.652 120.400 -0.118 0.000 2.104 232 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 232 D C 2.150 178.386 176.300 -0.106 0.000 0.994 232 D CA 0.923 54.882 54.000 -0.069 0.000 0.830 232 D CB -0.408 40.393 40.800 0.003 0.000 0.959 232 D HN 0.017 nan 8.370 nan 0.000 0.452 233 V N 1.169 121.007 119.914 -0.127 0.000 2.252 233 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 233 V C 2.611 178.577 176.094 -0.214 0.000 1.056 233 V CA 1.869 64.098 62.300 -0.118 0.000 1.022 233 V CB -0.520 31.267 31.823 -0.061 0.000 0.641 233 V HN 0.172 nan 8.190 nan 0.000 0.445 234 R N 0.185 120.407 120.500 -0.463 0.000 2.081 234 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 234 R C 1.377 177.545 176.300 -0.219 0.000 1.131 234 R CA 1.939 57.787 56.100 -0.420 0.000 0.960 234 R CB -0.226 29.630 30.300 -0.739 0.000 0.856 234 R HN 0.572 nan 8.270 nan 0.000 0.436 235 D N -0.260 120.030 120.400 -0.183 0.000 2.342 235 D HA 0.092 4.732 4.640 -0.001 0.000 0.221 235 D C 1.159 177.470 176.300 0.018 0.000 1.101 235 D CA 0.387 54.339 54.000 -0.081 0.000 0.837 235 D CB 0.768 41.503 40.800 -0.107 0.000 0.938 235 D HN 0.284 nan 8.370 nan 0.000 0.508 236 A N 1.556 124.369 122.820 -0.012 0.000 1.883 236 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 236 A C 2.392 179.996 177.584 0.034 0.000 1.186 236 A CA 1.999 54.044 52.037 0.013 0.000 0.624 236 A CB -0.598 18.401 19.000 -0.001 0.000 0.822 236 A HN 0.269 nan 8.150 nan 0.000 0.444 237 A N -1.569 121.274 122.820 0.039 0.000 1.917 237 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 237 A C 2.142 179.759 177.584 0.055 0.000 1.182 237 A CA 1.886 53.948 52.037 0.041 0.000 0.633 237 A CB -0.899 18.136 19.000 0.058 0.000 0.819 237 A HN 0.808 nan 8.150 nan 0.000 0.448 238 Y N 0.261 120.537 120.300 -0.040 0.000 2.165 238 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 238 Y C 2.360 178.242 175.900 -0.029 0.000 1.155 238 Y CA 2.254 60.332 58.100 -0.036 0.000 1.164 238 Y CB -0.115 38.319 38.460 -0.044 0.000 0.978 238 Y HN 0.451 nan 8.280 nan 0.000 0.513 239 E N -0.094 120.116 120.200 0.018 0.000 2.076 239 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 239 E C 2.219 178.764 176.600 -0.092 0.000 0.979 239 E CA 1.207 57.573 56.400 -0.056 0.000 0.807 239 E CB -0.175 29.541 29.700 0.027 0.000 0.761 239 E HN 0.563 nan 8.360 nan 0.000 0.454 240 I N 1.026 121.557 120.570 -0.065 0.000 2.286 240 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 240 I C 2.332 178.391 176.117 -0.098 0.000 1.115 240 I CA 0.956 62.208 61.300 -0.081 0.000 1.392 240 I CB -0.168 37.779 38.000 -0.089 0.000 1.065 240 I HN 0.133 nan 8.210 nan 0.000 0.418 241 I N 0.499 121.003 120.570 -0.109 0.000 2.252 241 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 241 I C 2.503 178.538 176.117 -0.137 0.000 1.102 241 I CA 1.425 62.661 61.300 -0.106 0.000 1.385 241 I CB -0.305 37.629 38.000 -0.109 0.000 1.064 241 I HN 0.145 nan 8.210 nan 0.000 0.414 242 K N 0.553 120.823 120.400 -0.216 0.000 2.097 242 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 242 K C 2.067 178.600 176.600 -0.112 0.000 1.049 242 K CA 1.261 57.427 56.287 -0.203 0.000 0.933 242 K CB -0.027 32.305 32.500 -0.280 0.000 0.717 242 K HN 0.282 nan 8.250 nan 0.000 0.442 243 L N 0.268 121.437 121.223 -0.090 0.000 2.102 243 L HA -0.068 4.271 4.340 -0.001 0.000 0.202 243 L C 2.438 179.287 176.870 -0.036 0.000 1.076 243 L CA 1.015 55.823 54.840 -0.054 0.000 0.761 243 L CB -0.094 41.938 42.059 -0.045 0.000 0.921 243 L HN 0.049 nan 8.230 nan 0.000 0.444 244 K N -0.673 119.704 120.400 -0.040 0.000 2.353 244 K HA 0.083 4.402 4.320 -0.001 0.000 0.195 244 K C 1.165 177.775 176.600 0.017 0.000 1.031 244 K CA 0.735 57.015 56.287 -0.011 0.000 1.079 244 K CB 0.796 33.273 32.500 -0.037 0.000 0.857 244 K HN 0.310 nan 8.250 nan 0.000 0.535 245 G N 0.420 109.216 108.800 -0.008 0.000 2.241 245 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 245 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 245 G C 0.055 174.976 174.900 0.035 0.000 0.998 245 G CA 0.211 45.316 45.100 0.007 0.000 0.621 245 G HN 0.726 nan 8.290 nan 0.000 0.519 246 A N -1.545 121.315 122.820 0.066 0.000 2.567 246 A HA 0.851 5.170 4.320 -0.001 0.000 0.291 246 A C -0.405 177.189 177.584 0.016 0.000 1.048 246 A CA 0.657 52.765 52.037 0.118 0.000 0.661 246 A CB 0.595 19.745 19.000 0.251 0.000 1.288 246 A HN 1.569 nan 8.150 nan 0.000 0.424 247 T N 0.022 114.585 114.554 0.015 0.000 2.829 247 T HA 0.705 5.054 4.350 -0.001 0.000 0.280 247 T C 0.004 174.677 174.700 -0.045 0.000 0.999 247 T CA 0.130 62.114 62.100 -0.193 0.000 0.983 247 T CB 0.707 69.528 68.868 -0.078 0.000 0.968 247 T HN 1.312 nan 8.240 nan 0.000 0.446 248 F N -1.862 118.005 119.950 -0.138 0.000 2.592 248 F HA 0.290 4.816 4.527 -0.001 0.000 0.357 248 F C 1.348 177.112 175.800 -0.061 0.000 0.808 248 F CA -0.771 57.146 58.000 -0.138 0.000 1.020 248 F CB -0.396 38.471 39.000 -0.221 0.000 0.951 248 F HN 0.405 nan 8.300 nan 0.000 0.642 249 Y N 2.597 122.881 120.300 -0.026 0.000 2.224 249 Y HA 0.108 4.657 4.550 -0.001 0.000 0.289 249 Y C 2.618 178.543 175.900 0.042 0.000 1.146 249 Y CA 1.204 59.341 58.100 0.062 0.000 1.182 249 Y CB -1.269 37.184 38.460 -0.013 0.000 0.983 249 Y HN 0.264 nan 8.280 nan 0.000 0.524 250 G N -0.068 108.813 108.800 0.136 0.000 2.484 250 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.215 250 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.215 250 G C 1.709 176.663 174.900 0.090 0.000 1.219 250 G CA 1.047 46.201 45.100 0.091 0.000 0.791 250 G HN 0.339 nan 8.290 nan 0.000 0.550 251 I N 1.904 122.521 120.570 0.078 0.000 2.286 251 I HA -0.031 4.138 4.170 -0.001 0.000 0.248 251 I C 2.958 179.140 176.117 0.108 0.000 1.115 251 I CA 1.128 62.466 61.300 0.064 0.000 1.392 251 I CB -0.457 37.572 38.000 0.049 0.000 1.065 251 I HN 0.203 nan 8.210 nan 0.000 0.418 252 A N -0.728 122.195 122.820 0.173 0.000 1.883 252 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 252 A C 2.345 180.074 177.584 0.241 0.000 1.186 252 A CA 2.611 54.800 52.037 0.253 0.000 0.624 252 A CB -1.432 17.757 19.000 0.314 0.000 0.822 252 A HN 0.475 nan 8.150 nan 0.000 0.444 253 T N 0.374 115.035 114.554 0.178 0.000 2.737 253 T HA 0.014 4.363 4.350 -0.001 0.000 0.265 253 T C 2.228 176.995 174.700 0.111 0.000 1.038 253 T CA 1.564 63.739 62.100 0.126 0.000 1.144 253 T CB -0.532 68.389 68.868 0.089 0.000 0.866 253 T HN 0.604 nan 8.240 nan 0.000 0.434 254 A N 1.199 124.074 122.820 0.092 0.000 1.908 254 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 254 A C 2.230 179.862 177.584 0.079 0.000 1.181 254 A CA 1.202 53.278 52.037 0.066 0.000 0.627 254 A CB -0.832 18.189 19.000 0.035 0.000 0.818 254 A HN 0.340 nan 8.150 nan 0.000 0.445 255 L N -0.484 120.799 121.223 0.101 0.000 2.056 255 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 255 L C 2.939 179.953 176.870 0.239 0.000 1.078 255 L CA 1.833 56.728 54.840 0.093 0.000 0.749 255 L CB -0.849 41.200 42.059 -0.017 0.000 0.901 255 L HN 0.392 nan 8.230 nan 0.000 0.433 256 A N -0.987 122.022 122.820 0.316 0.000 1.940 256 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 256 A C 2.527 180.196 177.584 0.141 0.000 1.176 256 A CA 1.673 53.860 52.037 0.250 0.000 0.631 256 A CB -0.532 18.538 19.000 0.117 0.000 0.814 256 A HN 0.337 nan 8.150 nan 0.000 0.446 257 R N -0.160 120.404 120.500 0.106 0.000 2.073 257 R HA -0.024 4.315 4.340 -0.001 0.000 0.229 257 R C 1.975 178.322 176.300 0.078 0.000 1.120 257 R CA 1.521 57.665 56.100 0.073 0.000 0.967 257 R CB -0.444 29.890 30.300 0.057 0.000 0.862 257 R HN 0.589 nan 8.270 nan 0.000 0.436 258 I N 0.649 121.269 120.570 0.084 0.000 2.226 258 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 258 I C 2.250 178.422 176.117 0.091 0.000 1.100 258 I CA 1.295 62.640 61.300 0.076 0.000 1.374 258 I CB -0.237 37.799 38.000 0.060 0.000 1.057 258 I HN 0.118 nan 8.210 nan 0.000 0.413 259 S N 0.422 116.199 115.700 0.128 0.000 2.370 259 S HA -0.256 4.213 4.470 -0.001 0.000 0.226 259 S C 1.988 176.651 174.600 0.105 0.000 1.033 259 S CA 1.506 59.795 58.200 0.149 0.000 1.011 259 S CB -0.269 63.086 63.200 0.258 0.000 0.852 259 S HN 0.380 nan 8.310 nan 0.000 0.457 260 K N 1.407 121.859 120.400 0.087 0.000 2.001 260 K HA -0.039 4.280 4.320 -0.001 0.000 0.208 260 K C 2.311 178.945 176.600 0.056 0.000 1.048 260 K CA 1.153 57.476 56.287 0.060 0.000 0.932 260 K CB -0.405 32.122 32.500 0.046 0.000 0.715 260 K HN 0.285 nan 8.250 nan 0.000 0.437 261 A N 1.239 124.094 122.820 0.058 0.000 1.986 261 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 261 A C 2.041 179.658 177.584 0.055 0.000 1.171 261 A CA 1.571 53.640 52.037 0.053 0.000 0.640 261 A CB -0.541 18.492 19.000 0.054 0.000 0.811 261 A HN 0.368 nan 8.150 nan 0.000 0.451 262 I N -0.777 119.831 120.570 0.064 0.000 2.206 262 I HA -0.174 3.995 4.170 -0.001 0.000 0.239 262 I C 2.299 178.452 176.117 0.061 0.000 1.078 262 I CA 0.928 62.268 61.300 0.066 0.000 1.367 262 I CB -0.389 37.659 38.000 0.079 0.000 1.078 262 I HN 0.243 nan 8.210 nan 0.000 0.413 263 L N 0.772 122.034 121.223 0.065 0.000 2.127 263 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 263 L C 1.338 178.235 176.870 0.045 0.000 1.089 263 L CA 1.178 56.053 54.840 0.057 0.000 0.757 263 L CB -0.586 41.510 42.059 0.060 0.000 0.899 263 L HN 0.385 nan 8.230 nan 0.000 0.434 264 N N -0.589 118.136 118.700 0.042 0.000 2.235 264 N HA -0.009 4.731 4.740 -0.001 0.000 0.209 264 N C -0.228 175.301 175.510 0.032 0.000 1.122 264 N CA 0.148 53.218 53.050 0.033 0.000 0.845 264 N CB 0.175 38.680 38.487 0.030 0.000 1.004 264 N HN 0.084 nan 8.380 nan 0.000 0.499 265 D N 1.397 121.818 120.400 0.035 0.000 2.697 265 D HA -0.168 4.472 4.640 -0.001 0.000 0.238 265 D C 0.467 176.785 176.300 0.030 0.000 1.152 265 D CA 0.634 54.653 54.000 0.032 0.000 0.666 265 D CB -0.690 40.126 40.800 0.027 0.000 1.037 265 D HN 0.436 nan 8.370 nan 0.000 0.423 266 E N 0.323 120.544 120.200 0.034 0.000 2.371 266 E HA -0.025 4.324 4.350 -0.001 0.000 0.194 266 E C 0.560 177.180 176.600 0.032 0.000 1.012 266 E CA 0.073 56.492 56.400 0.032 0.000 0.860 266 E CB 0.015 29.736 29.700 0.035 0.000 0.811 266 E HN 0.379 nan 8.360 nan 0.000 0.502 267 N N 0.753 119.473 118.700 0.034 0.000 2.725 267 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 267 N C -0.753 174.779 175.510 0.037 0.000 1.031 267 N CA 0.869 53.939 53.050 0.033 0.000 0.720 267 N CB -1.184 37.319 38.487 0.027 0.000 0.930 267 N HN 0.229 nan 8.380 nan 0.000 0.543 268 A N -0.417 122.428 122.820 0.042 0.000 2.302 268 A HA 0.617 4.936 4.320 -0.001 0.000 0.285 268 A C 0.588 178.205 177.584 0.056 0.000 1.105 268 A CA -0.444 51.622 52.037 0.049 0.000 0.816 268 A CB 1.128 20.158 19.000 0.050 0.000 1.067 268 A HN 0.075 nan 8.150 nan 0.000 0.489 269 V N 2.538 122.494 119.914 0.070 0.000 2.364 269 V HA 0.443 4.562 4.120 -0.001 0.000 0.272 269 V C -0.225 175.939 176.094 0.117 0.000 1.036 269 V CA 0.108 62.461 62.300 0.089 0.000 0.880 269 V CB 0.009 31.903 31.823 0.118 0.000 0.991 269 V HN 0.653 nan 8.190 nan 0.000 0.460 270 L N 6.490 127.769 121.223 0.093 0.000 2.445 270 L HA 0.490 4.829 4.340 -0.001 0.000 0.262 270 L C -2.729 174.180 176.870 0.065 0.000 0.974 270 L CA -1.910 52.991 54.840 0.101 0.000 0.822 270 L CB 3.300 45.402 42.059 0.072 0.000 1.339 270 L HN 0.357 nan 8.230 nan 0.000 0.409 271 P HA 0.207 nan 4.420 nan 0.000 0.268 271 P C -0.831 176.473 177.300 0.006 0.000 1.485 271 P CA 0.328 63.431 63.100 0.005 0.000 1.102 271 P CB 0.062 31.794 31.700 0.053 0.000 1.501 272 L N 0.823 122.052 121.223 0.009 0.000 2.335 272 L HA 0.435 4.774 4.340 -0.001 0.000 0.268 272 L C 0.690 177.591 176.870 0.052 0.000 1.016 272 L CA -0.955 53.904 54.840 0.031 0.000 0.805 272 L CB 1.067 43.157 42.059 0.053 0.000 1.311 272 L HN 0.020 nan 8.230 nan 0.000 0.456 273 S N 1.381 117.131 115.700 0.083 0.000 2.405 273 S HA 0.359 4.828 4.470 -0.001 0.000 0.291 273 S C -0.282 174.500 174.600 0.304 0.000 1.137 273 S CA -0.589 57.704 58.200 0.155 0.000 1.061 273 S CB 0.373 63.643 63.200 0.116 0.000 1.001 273 S HN 0.371 nan 8.310 nan 0.000 0.507 274 V N 2.176 122.240 119.914 0.250 0.000 2.769 274 V HA 0.587 4.706 4.120 -0.001 0.000 0.312 274 V C -0.669 175.343 176.094 -0.137 0.000 1.061 274 V CA -1.301 61.106 62.300 0.179 0.000 0.931 274 V CB 0.994 32.855 31.823 0.063 0.000 1.010 274 V HN 0.684 nan 8.190 nan 0.000 0.433 275 Y N 4.724 124.600 120.300 -0.708 0.000 2.632 275 Y HA 0.384 4.933 4.550 -0.001 0.000 0.329 275 Y C 0.529 176.157 175.900 -0.452 0.000 1.174 275 Y CA -0.038 57.450 58.100 -1.020 0.000 1.469 275 Y CB 0.870 38.622 38.460 -1.180 0.000 1.242 275 Y HN 0.641 nan 8.280 nan 0.000 0.540 276 M N 6.462 125.568 119.600 -0.823 0.000 2.108 276 M HA 0.097 4.577 4.480 -0.001 0.000 0.347 276 M C -0.632 175.474 176.300 -0.322 0.000 1.326 276 M CA 0.238 55.285 55.300 -0.421 0.000 1.126 276 M CB 0.511 32.924 32.600 -0.312 0.000 1.606 276 M HN 0.630 nan 8.290 nan 0.000 0.462 277 D N 2.601 122.944 120.400 -0.096 0.000 3.010 277 D HA 0.423 5.062 4.640 -0.001 0.000 0.347 277 D C 1.231 177.512 176.300 -0.032 0.000 1.340 277 D CA 0.237 54.231 54.000 -0.010 0.000 0.858 277 D CB 0.950 41.778 40.800 0.046 0.000 1.111 277 D HN 0.990 nan 8.370 nan 0.000 0.482 278 G N 0.998 109.769 108.800 -0.048 0.000 2.436 278 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.204 278 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.204 278 G C 0.456 175.318 174.900 -0.063 0.000 1.026 278 G CA -0.672 44.401 45.100 -0.045 0.000 0.658 278 G HN 0.320 nan 8.290 nan 0.000 0.499 279 Q N -0.095 119.651 119.800 -0.090 0.000 2.310 279 Q HA 0.390 4.729 4.340 -0.001 0.000 0.315 279 Q C 0.709 176.661 176.000 -0.079 0.000 1.081 279 Q CA 0.993 56.673 55.803 -0.204 0.000 0.981 279 Q CB -0.223 28.397 28.738 -0.196 0.000 1.184 279 Q HN 0.759 nan 8.270 nan 0.000 0.389 280 Y N -0.314 119.969 120.300 -0.029 0.000 4.819 280 Y HA -0.313 4.236 4.550 -0.001 0.000 0.230 280 Y C 1.240 177.125 175.900 -0.024 0.000 1.009 280 Y CA 1.296 59.386 58.100 -0.017 0.000 1.971 280 Y CB -1.899 36.558 38.460 -0.006 0.000 1.587 280 Y HN 0.994 nan 8.280 nan 0.000 0.587 281 G N -0.414 108.413 108.800 0.044 0.000 2.160 281 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 281 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 281 G C -0.073 174.841 174.900 0.023 0.000 1.022 281 G CA 0.217 45.330 45.100 0.021 0.000 0.741 281 G HN 0.505 nan 8.290 nan 0.000 0.508 282 L N -0.561 120.679 121.223 0.029 0.000 2.331 282 L HA 0.749 5.089 4.340 -0.001 0.000 0.268 282 L C 0.182 177.021 176.870 -0.051 0.000 1.015 282 L CA -1.257 53.581 54.840 -0.004 0.000 0.807 282 L CB 1.641 43.706 42.059 0.009 0.000 1.293 282 L HN 0.100 nan 8.230 nan 0.000 0.451 283 N N 0.081 118.730 118.700 -0.085 0.000 2.555 283 N HA 0.120 4.859 4.740 -0.001 0.000 0.265 283 N C -1.475 173.937 175.510 -0.163 0.000 1.135 283 N CA -0.464 52.515 53.050 -0.119 0.000 0.925 283 N CB 2.307 40.770 38.487 -0.040 0.000 1.662 283 N HN 0.636 nan 8.380 nan 0.000 0.489 284 D N 0.448 120.669 120.400 -0.298 0.000 2.911 284 D HA -0.178 4.462 4.640 -0.001 0.000 0.227 284 D C 0.036 176.251 176.300 -0.140 0.000 1.164 284 D CA 1.064 54.934 54.000 -0.217 0.000 0.782 284 D CB -1.183 39.700 40.800 0.137 0.000 1.094 284 D HN 0.594 nan 8.370 nan 0.000 0.425 285 I N -4.334 115.977 120.570 -0.431 0.000 2.827 285 I HA 0.529 4.698 4.170 -0.001 0.000 0.298 285 I C -0.826 175.153 176.117 -0.230 0.000 1.235 285 I CA -1.241 60.017 61.300 -0.069 0.000 1.021 285 I CB 1.662 39.628 38.000 -0.057 0.000 1.259 285 I HN -0.309 nan 8.210 nan 0.000 0.427 286 Y N 4.819 125.134 120.300 0.027 0.000 2.299 286 Y HA 0.753 5.302 4.550 -0.001 0.000 0.326 286 Y C 0.152 176.051 175.900 -0.002 0.000 1.164 286 Y CA 0.032 58.129 58.100 -0.005 0.000 1.234 286 Y CB 1.465 39.986 38.460 0.102 0.000 1.219 286 Y HN 0.534 nan 8.280 nan 0.000 0.497 287 I N 0.194 120.845 120.570 0.134 0.000 3.021 287 I HA 0.489 4.658 4.170 -0.001 0.000 0.305 287 I C -0.587 175.555 176.117 0.043 0.000 1.434 287 I CA -0.865 60.478 61.300 0.072 0.000 0.969 287 I CB 1.934 39.943 38.000 0.015 0.000 1.328 287 I HN 0.677 nan 8.210 nan 0.000 0.486 288 G N 2.135 110.941 108.800 0.010 0.000 2.364 288 G HA2 0.524 4.483 3.960 -0.001 0.000 0.267 288 G HA3 0.524 4.483 3.960 -0.001 0.000 0.267 288 G C -0.642 174.189 174.900 -0.115 0.000 1.233 288 G CA 0.186 45.267 45.100 -0.032 0.000 0.885 288 G HN 0.671 nan 8.290 nan 0.000 0.490 289 T N 2.553 117.042 114.554 -0.107 0.000 2.830 289 T HA 0.525 4.874 4.350 -0.001 0.000 0.322 289 T C -3.067 171.523 174.700 -0.184 0.000 1.501 289 T CA -0.914 61.082 62.100 -0.174 0.000 1.036 289 T CB 1.920 70.758 68.868 -0.051 0.000 1.379 289 T HN 0.209 nan 8.240 nan 0.000 0.493 290 P HA 0.517 nan 4.420 nan 0.000 0.268 290 P C -1.403 175.815 177.300 -0.138 0.000 1.204 290 P CA 0.003 62.891 63.100 -0.354 0.000 0.768 290 P CB 0.606 31.847 31.700 -0.766 0.000 0.842 291 A N 2.672 125.460 122.820 -0.053 0.000 2.606 291 A HA 0.565 4.884 4.320 -0.001 0.000 0.293 291 A C -1.202 176.392 177.584 0.016 0.000 1.082 291 A CA -0.581 51.449 52.037 -0.012 0.000 0.685 291 A CB 1.123 20.128 19.000 0.009 0.000 1.284 291 A HN 0.255 nan 8.150 nan 0.000 0.408 292 V N 2.033 121.959 119.914 0.020 0.000 2.432 292 V HA 0.488 4.608 4.120 -0.001 0.000 0.275 292 V C -0.046 176.069 176.094 0.036 0.000 1.043 292 V CA -0.106 62.212 62.300 0.030 0.000 0.925 292 V CB 0.989 32.826 31.823 0.024 0.000 0.985 292 V HN 0.716 nan 8.190 nan 0.000 0.466 293 I N 5.362 125.958 120.570 0.044 0.000 2.608 293 I HA 0.640 4.809 4.170 -0.001 0.000 0.295 293 I C -0.605 175.541 176.117 0.048 0.000 1.049 293 I CA -0.304 61.026 61.300 0.050 0.000 1.063 293 I CB 2.102 40.138 38.000 0.059 0.000 1.248 293 I HN 0.933 nan 8.210 nan 0.000 0.424 294 N N 4.658 123.387 118.700 0.048 0.000 3.278 294 N HA 0.345 5.085 4.740 -0.001 0.000 0.307 294 N C 0.236 175.774 175.510 0.047 0.000 1.551 294 N CA -0.948 52.128 53.050 0.043 0.000 0.794 294 N CB 0.405 38.913 38.487 0.034 0.000 1.770 294 N HN 0.496 nan 8.380 nan 0.000 0.612 295 R N -0.809 119.716 120.500 0.041 0.000 2.211 295 R HA -0.043 4.297 4.340 -0.001 0.000 0.240 295 R C -0.345 175.979 176.300 0.040 0.000 1.144 295 R CA 1.317 57.441 56.100 0.041 0.000 0.992 295 R CB -0.439 29.880 30.300 0.032 0.000 0.869 295 R HN 0.543 nan 8.270 nan 0.000 0.462 296 N N 0.239 118.961 118.700 0.037 0.000 2.321 296 N HA 0.121 4.860 4.740 -0.001 0.000 0.242 296 N C 0.079 175.620 175.510 0.052 0.000 1.141 296 N CA 0.819 53.889 53.050 0.034 0.000 0.864 296 N CB 1.199 39.698 38.487 0.020 0.000 1.100 296 N HN 0.463 nan 8.380 nan 0.000 0.510 297 G N 0.847 109.687 108.800 0.068 0.000 2.527 297 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.227 297 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.227 297 G C -0.347 174.598 174.900 0.074 0.000 1.291 297 G CA -0.753 44.401 45.100 0.089 0.000 0.904 297 G HN 0.201 nan 8.290 nan 0.000 0.577 298 I N 1.928 122.547 120.570 0.081 0.000 2.452 298 I HA 0.173 4.342 4.170 -0.001 0.000 0.287 298 I C 1.689 177.831 176.117 0.042 0.000 1.079 298 I CA 0.555 61.892 61.300 0.063 0.000 1.387 298 I CB 1.502 39.545 38.000 0.071 0.000 1.404 298 I HN 0.776 nan 8.210 nan 0.000 0.522 299 Q N 5.943 125.763 119.800 0.033 0.000 2.165 299 Q HA 0.070 4.409 4.340 -0.001 0.000 0.197 299 Q C -0.181 175.826 176.000 0.012 0.000 0.952 299 Q CA 0.854 56.670 55.803 0.021 0.000 0.848 299 Q CB 0.590 29.340 28.738 0.021 0.000 0.931 299 Q HN 0.678 nan 8.270 nan 0.000 0.470 300 N N -0.131 118.576 118.700 0.011 0.000 2.396 300 N HA 0.365 5.105 4.740 -0.001 0.000 0.275 300 N C -1.543 173.966 175.510 -0.003 0.000 1.218 300 N CA -0.461 52.589 53.050 0.000 0.000 0.812 300 N CB 1.832 40.317 38.487 -0.003 0.000 1.592 300 N HN 0.081 nan 8.380 nan 0.000 0.480 301 I N 1.999 122.560 120.570 -0.014 0.000 2.362 301 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 301 I C -0.278 175.816 176.117 -0.038 0.000 0.994 301 I CA -0.620 60.669 61.300 -0.019 0.000 1.158 301 I CB 1.234 39.224 38.000 -0.017 0.000 1.315 301 I HN 0.187 nan 8.210 nan 0.000 0.451 302 L N 6.476 127.672 121.223 -0.046 0.000 2.312 302 L HA 0.435 4.775 4.340 -0.001 0.000 0.281 302 L C 0.063 176.888 176.870 -0.074 0.000 1.070 302 L CA -0.587 54.212 54.840 -0.068 0.000 0.805 302 L CB 0.859 42.870 42.059 -0.081 0.000 1.174 302 L HN 0.542 nan 8.230 nan 0.000 0.434 303 E N 3.296 123.412 120.200 -0.140 0.000 2.055 303 E HA 0.337 4.686 4.350 -0.001 0.000 0.274 303 E C -0.922 175.602 176.600 -0.126 0.000 0.949 303 E CA -0.756 55.473 56.400 -0.284 0.000 0.775 303 E CB 1.631 31.084 29.700 -0.411 0.000 1.097 303 E HN 0.321 nan 8.360 nan 0.000 0.404 304 I N 5.192 125.779 120.570 0.029 0.000 2.395 304 I HA 0.157 4.326 4.170 -0.001 0.000 0.289 304 I C -2.161 174.033 176.117 0.129 0.000 1.023 304 I CA -2.501 58.803 61.300 0.006 0.000 1.350 304 I CB 0.461 38.388 38.000 -0.122 0.000 1.409 304 I HN 0.260 nan 8.210 nan 0.000 0.507 305 P HA 0.194 nan 4.420 nan 0.000 0.267 305 P C -0.765 176.666 177.300 0.218 0.000 1.205 305 P CA 0.115 63.316 63.100 0.168 0.000 0.765 305 P CB 0.379 32.187 31.700 0.180 0.000 0.828 306 L N 1.799 123.139 121.223 0.195 0.000 2.332 306 L HA 0.490 4.830 4.340 -0.001 0.000 0.269 306 L C 0.893 177.843 176.870 0.134 0.000 1.016 306 L CA -0.719 54.241 54.840 0.200 0.000 0.809 306 L CB 1.586 43.783 42.059 0.231 0.000 1.280 306 L HN 0.218 nan 8.230 nan 0.000 0.447 307 T N -0.555 114.075 114.554 0.128 0.000 2.922 307 T HA 0.064 4.413 4.350 -0.001 0.000 0.285 307 T C 0.394 175.093 174.700 -0.002 0.000 1.005 307 T CA -0.356 61.784 62.100 0.068 0.000 1.061 307 T CB 1.274 70.209 68.868 0.112 0.000 1.007 307 T HN 0.572 nan 8.240 nan 0.000 0.502 308 D N 0.917 121.254 120.400 -0.105 0.000 2.126 308 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 308 D C 1.921 178.134 176.300 -0.144 0.000 1.001 308 D CA 1.660 55.562 54.000 -0.163 0.000 0.841 308 D CB -0.063 40.568 40.800 -0.281 0.000 0.949 308 D HN 0.550 nan 8.370 nan 0.000 0.446 309 H N 0.474 119.541 119.070 -0.006 0.000 2.319 309 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 309 H C 2.139 177.409 175.328 -0.098 0.000 1.092 309 H CA 1.311 57.337 56.048 -0.036 0.000 1.302 309 H CB -0.426 29.334 29.762 -0.003 0.000 1.373 309 H HN 0.371 nan 8.280 nan 0.000 0.497 310 E N 0.272 120.506 120.200 0.057 0.000 2.110 310 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 310 E C 2.273 178.751 176.600 -0.204 0.000 0.988 310 E CA 0.604 56.971 56.400 -0.056 0.000 0.804 310 E CB 0.178 29.983 29.700 0.174 0.000 0.745 310 E HN 0.305 nan 8.360 nan 0.000 0.458 311 E N 0.677 120.837 120.200 -0.067 0.000 2.110 311 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 311 E C 1.851 178.372 176.600 -0.132 0.000 0.988 311 E CA 0.988 57.357 56.400 -0.052 0.000 0.804 311 E CB 0.094 29.796 29.700 0.004 0.000 0.745 311 E HN 0.179 nan 8.360 nan 0.000 0.458 312 E N 0.197 120.320 120.200 -0.128 0.000 2.038 312 E HA -0.111 4.238 4.350 -0.001 0.000 0.195 312 E C 2.207 178.666 176.600 -0.234 0.000 1.000 312 E CA 1.348 57.673 56.400 -0.124 0.000 0.803 312 E CB -0.421 29.244 29.700 -0.058 0.000 0.750 312 E HN 0.020 nan 8.360 nan 0.000 0.448 313 S N 0.106 115.564 115.700 -0.402 0.000 2.372 313 S HA -0.272 4.198 4.470 -0.001 0.000 0.227 313 S C 1.901 176.075 174.600 -0.710 0.000 1.044 313 S CA 1.750 59.553 58.200 -0.661 0.000 1.050 313 S CB -0.322 62.166 63.200 -1.186 0.000 0.901 313 S HN 0.224 nan 8.310 nan 0.000 0.447 314 M N 1.375 120.507 119.600 -0.780 0.000 2.132 314 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 314 M C 1.996 178.219 176.300 -0.127 0.000 1.065 314 M CA 1.572 56.708 55.300 -0.275 0.000 1.122 314 M CB -0.639 31.890 32.600 -0.117 0.000 1.365 314 M HN 0.092 nan 8.290 nan 0.000 0.411 315 Q N 0.444 120.167 119.800 -0.128 0.000 2.002 315 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 315 Q C 1.915 177.878 176.000 -0.062 0.000 0.988 315 Q CA 2.317 58.080 55.803 -0.067 0.000 0.843 315 Q CB -0.259 28.445 28.738 -0.058 0.000 0.908 315 Q HN 0.591 nan 8.270 nan 0.000 0.420 316 K N -0.639 119.710 120.400 -0.085 0.000 2.063 316 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 316 K C 2.333 178.909 176.600 -0.041 0.000 1.048 316 K CA 1.329 57.580 56.287 -0.060 0.000 0.928 316 K CB -0.424 32.033 32.500 -0.071 0.000 0.713 316 K HN 0.132 nan 8.250 nan 0.000 0.442 317 S N 0.680 116.355 115.700 -0.042 0.000 2.356 317 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 317 S C 2.108 176.710 174.600 0.003 0.000 1.032 317 S CA 1.301 59.503 58.200 0.004 0.000 1.005 317 S CB -0.213 63.024 63.200 0.062 0.000 0.867 317 S HN 0.384 nan 8.310 nan 0.000 0.449 318 A N 1.132 123.948 122.820 -0.006 0.000 1.898 318 A HA -0.028 4.292 4.320 -0.001 0.000 0.216 318 A C 2.453 180.028 177.584 -0.016 0.000 1.181 318 A CA 2.101 54.132 52.037 -0.010 0.000 0.620 318 A CB -1.162 17.830 19.000 -0.013 0.000 0.819 318 A HN 0.803 nan 8.150 nan 0.000 0.442 319 S N -0.620 115.069 115.700 -0.018 0.000 2.368 319 S HA -0.245 4.224 4.470 -0.001 0.000 0.224 319 S C 2.071 176.662 174.600 -0.015 0.000 1.029 319 S CA 1.406 59.596 58.200 -0.017 0.000 0.988 319 S CB -0.499 62.690 63.200 -0.017 0.000 0.838 319 S HN 0.585 nan 8.310 nan 0.000 0.462 320 Q N 1.300 121.092 119.800 -0.014 0.000 2.084 320 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 320 Q C 2.117 178.111 176.000 -0.011 0.000 0.978 320 Q CA 1.588 57.384 55.803 -0.011 0.000 0.844 320 Q CB -0.511 28.221 28.738 -0.010 0.000 0.898 320 Q HN 0.711 nan 8.270 nan 0.000 0.426 321 L N 0.479 121.696 121.223 -0.009 0.000 2.005 321 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 321 L C 2.623 179.477 176.870 -0.027 0.000 1.072 321 L CA 1.523 56.356 54.840 -0.010 0.000 0.744 321 L CB -0.325 41.733 42.059 -0.000 0.000 0.895 321 L HN 0.183 nan 8.230 nan 0.000 0.433 322 K N 0.033 120.414 120.400 -0.033 0.000 2.113 322 K HA -0.291 4.028 4.320 -0.001 0.000 0.208 322 K C 2.237 178.818 176.600 -0.032 0.000 1.047 322 K CA 1.889 58.148 56.287 -0.046 0.000 0.928 322 K CB -0.040 32.440 32.500 -0.035 0.000 0.716 322 K HN 0.239 nan 8.250 nan 0.000 0.446 323 K N 0.304 120.693 120.400 -0.018 0.000 2.025 323 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 323 K C 1.812 178.408 176.600 -0.007 0.000 1.049 323 K CA 1.436 57.718 56.287 -0.009 0.000 0.933 323 K CB 0.053 32.548 32.500 -0.007 0.000 0.714 323 K HN -0.018 nan 8.250 nan 0.000 0.438 324 V N 1.900 121.807 119.914 -0.012 0.000 2.490 324 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 324 V C 2.331 178.422 176.094 -0.006 0.000 1.061 324 V CA 1.408 63.701 62.300 -0.012 0.000 1.064 324 V CB -0.338 31.477 31.823 -0.014 0.000 0.670 324 V HN 0.358 nan 8.190 nan 0.000 0.461 325 L N -0.434 120.780 121.223 -0.014 0.000 2.072 325 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 325 L C 2.616 179.541 176.870 0.092 0.000 1.079 325 L CA 1.780 56.619 54.840 -0.002 0.000 0.752 325 L CB -0.403 41.546 42.059 -0.183 0.000 0.906 325 L HN 0.368 nan 8.230 nan 0.000 0.436 326 T N -0.817 113.760 114.554 0.039 0.000 2.746 326 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 326 T C 1.261 176.014 174.700 0.087 0.000 1.039 326 T CA 1.539 63.681 62.100 0.069 0.000 1.142 326 T CB -0.187 68.701 68.868 0.032 0.000 0.866 326 T HN 0.344 nan 8.240 nan 0.000 0.444 327 D N 1.164 121.591 120.400 0.045 0.000 2.234 327 D HA 0.152 4.791 4.640 -0.001 0.000 0.205 327 D C 2.253 178.553 176.300 -0.001 0.000 0.962 327 D CA 0.754 54.768 54.000 0.023 0.000 0.855 327 D CB -0.438 40.363 40.800 0.001 0.000 0.951 327 D HN 0.384 nan 8.370 nan 0.000 0.500 328 A N 0.204 123.010 122.820 -0.025 0.000 1.902 328 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 328 A C 0.921 178.329 177.584 -0.293 0.000 1.181 328 A CA 0.886 52.811 52.037 -0.186 0.000 0.623 328 A CB -0.437 18.395 19.000 -0.280 0.000 0.818 328 A HN 0.090 nan 8.150 nan 0.000 0.443 329 F N 0.000 119.957 119.950 0.011 0.000 2.286 329 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 329 F CA 0.000 58.017 58.000 0.028 0.000 1.383 329 F CB 0.000 39.036 39.000 0.061 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574