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 3fse_1_A DATA FIRST_RESID 10 DATA SEQUENCE KKVAILIEQA VEDTEFIIPC NGLKQAGFEV VVLGSRXNEK YKGKRGRLST DATA SEQUENCE QADGTTTEAI ASEFDAVVIP GGXAPDKXRR NPNTVRFVQE AXEQGKLVAA DATA SEQUENCE VXHGPQVLIE GDLLRGKQAT GFIAISKDXX NAGADYLDEA LVVDGNLITS DATA SEQUENCE REPGDLAIFT TAILSRLGYG GKDAALPDEK DRNAEWWKLA DAWGGSTKGD DATA SEQUENCE IVRGLNTALG GERYSLEALE KYTEKESDVE AKALFQEXIT NKQRHIEYLE DATA SEQUENCE TYLTRLGEKP SLSANXXXXX XXXXXXXXXX DDIYQIRSAL GDIQTGIGDI DATA SEQUENCE GNLCAXYTDP IATAIFKEIY KDLVKYEQRL VSLYRTRTNA TVQPPKPTTG DATA SEQUENCE AA 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.736 176.600 0.226 0.000 0.988 10 K CA 0.000 56.401 56.287 0.190 0.000 0.838 10 K CB 0.000 32.746 32.500 0.410 0.000 1.064 11 K N 1.896 122.372 120.400 0.126 0.000 2.244 11 K HA 0.796 5.116 4.320 -0.001 0.000 0.260 11 K C -1.137 175.612 176.600 0.249 0.000 0.951 11 K CA -0.821 55.531 56.287 0.108 0.000 0.826 11 K CB 1.854 34.280 32.500 -0.123 0.000 1.108 11 K HN 0.426 nan 8.250 nan 0.000 0.433 12 V N 2.567 122.660 119.914 0.299 0.000 2.588 12 V HA 0.558 4.677 4.120 -0.001 0.000 0.304 12 V C -0.561 175.668 176.094 0.226 0.000 1.042 12 V CA -1.052 61.386 62.300 0.230 0.000 0.877 12 V CB 1.601 33.398 31.823 -0.043 0.000 0.996 12 V HN 0.928 nan 8.190 nan 0.000 0.425 13 A N 5.740 128.567 122.820 0.012 0.000 2.301 13 A HA 0.893 5.212 4.320 -0.001 0.000 0.312 13 A C -0.625 176.888 177.584 -0.118 0.000 1.182 13 A CA -0.461 51.440 52.037 -0.227 0.000 0.826 13 A CB 0.485 19.077 19.000 -0.679 0.000 1.134 13 A HN 0.769 nan 8.150 nan 0.000 0.501 14 I N 3.328 123.847 120.570 -0.085 0.000 2.418 14 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 14 I C -0.587 175.537 176.117 0.013 0.000 1.008 14 I CA -0.333 60.944 61.300 -0.037 0.000 1.104 14 I CB 1.524 39.465 38.000 -0.098 0.000 1.264 14 I HN 0.513 nan 8.210 nan 0.000 0.438 15 L N 6.634 127.856 121.223 -0.002 0.000 2.397 15 L HA 0.516 4.856 4.340 -0.001 0.000 0.271 15 L C -0.232 176.617 176.870 -0.035 0.000 1.148 15 L CA -0.153 54.651 54.840 -0.061 0.000 0.825 15 L CB 1.374 43.397 42.059 -0.060 0.000 1.117 15 L HN 0.547 nan 8.230 nan 0.000 0.456 16 I N 1.256 121.694 120.570 -0.220 0.000 2.865 16 I HA 0.494 4.664 4.170 -0.001 0.000 0.302 16 I C -0.904 174.855 176.117 -0.597 0.000 1.140 16 I CA -0.302 60.757 61.300 -0.402 0.000 1.021 16 I CB 2.403 40.030 38.000 -0.622 0.000 1.233 16 I HN 0.618 nan 8.210 nan 0.000 0.427 17 E N 3.168 123.079 120.200 -0.481 0.000 2.447 17 E HA 0.278 4.628 4.350 -0.001 0.000 0.279 17 E C -1.600 174.998 176.600 -0.003 0.000 1.053 17 E CA -0.671 55.556 56.400 -0.288 0.000 0.840 17 E CB 1.690 31.319 29.700 -0.120 0.000 1.409 17 E HN 0.431 nan 8.360 nan 0.000 0.461 18 Q N -0.017 119.892 119.800 0.182 0.000 2.361 18 Q HA 0.293 4.633 4.340 -0.001 0.000 0.276 18 Q C 0.160 176.162 176.000 0.004 0.000 1.022 18 Q CA 0.946 56.816 55.803 0.112 0.000 0.898 18 Q CB 0.606 29.382 28.738 0.064 0.000 1.246 18 Q HN 0.729 nan 8.270 nan 0.000 0.410 19 A N 1.266 124.074 122.820 -0.019 0.000 2.872 19 A HA -0.173 4.146 4.320 -0.001 0.000 0.273 19 A C 0.328 177.869 177.584 -0.070 0.000 1.442 19 A CA 0.687 52.693 52.037 -0.052 0.000 0.801 19 A CB -1.981 16.982 19.000 -0.060 0.000 1.031 19 A HN 0.480 nan 8.150 nan 0.000 0.582 20 V N 0.077 119.950 119.914 -0.068 0.000 2.843 20 V HA 0.387 4.506 4.120 -0.001 0.000 0.305 20 V C 0.875 176.937 176.094 -0.053 0.000 1.065 20 V CA 0.642 62.903 62.300 -0.066 0.000 1.116 20 V CB 1.229 33.007 31.823 -0.077 0.000 0.968 20 V HN 0.802 nan 8.190 nan 0.000 0.487 21 E N 4.471 124.640 120.200 -0.051 0.000 2.292 21 E HA 0.067 4.416 4.350 -0.001 0.000 0.265 21 E C 0.658 177.262 176.600 0.006 0.000 1.093 21 E CA 0.351 56.721 56.400 -0.051 0.000 0.922 21 E CB 0.669 30.322 29.700 -0.079 0.000 1.001 21 E HN 0.766 nan 8.360 nan 0.000 0.444 22 D N 2.243 122.649 120.400 0.009 0.000 2.160 22 D HA -0.295 4.345 4.640 -0.001 0.000 0.189 22 D C 1.590 177.961 176.300 0.117 0.000 1.003 22 D CA 2.747 56.783 54.000 0.059 0.000 0.846 22 D CB -0.526 40.297 40.800 0.038 0.000 0.949 22 D HN 0.728 nan 8.370 nan 0.000 0.446 23 T N -1.536 113.066 114.554 0.079 0.000 2.867 23 T HA -0.114 4.236 4.350 -0.001 0.000 0.268 23 T C 1.663 176.420 174.700 0.096 0.000 1.057 23 T CA 1.093 63.251 62.100 0.098 0.000 1.136 23 T CB -0.368 68.551 68.868 0.085 0.000 0.874 23 T HN 0.232 nan 8.240 nan 0.000 0.466 24 E N -0.057 120.185 120.200 0.069 0.000 2.268 24 E HA 0.039 4.388 4.350 -0.001 0.000 0.195 24 E C 1.534 178.192 176.600 0.098 0.000 0.995 24 E CA 0.801 57.228 56.400 0.045 0.000 0.836 24 E CB -0.219 29.471 29.700 -0.016 0.000 0.763 24 E HN 0.657 nan 8.360 nan 0.000 0.491 25 F N 0.661 120.610 119.950 -0.001 0.000 2.188 25 F HA 0.044 4.570 4.527 -0.000 0.000 0.289 25 F C 1.896 177.702 175.800 0.010 0.000 1.082 25 F CA 0.716 58.714 58.000 -0.003 0.000 1.282 25 F CB 0.046 39.035 39.000 -0.019 0.000 1.060 25 F HN -0.149 nan 8.300 nan 0.000 0.493 26 I N 0.520 121.159 120.570 0.116 0.000 2.163 26 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 26 I C 2.326 178.419 176.117 -0.040 0.000 1.085 26 I CA 1.636 62.965 61.300 0.048 0.000 1.347 26 I CB -0.509 37.585 38.000 0.157 0.000 1.044 26 I HN 0.177 nan 8.210 nan 0.000 0.408 27 I N 0.534 121.120 120.570 0.026 0.000 2.142 27 I HA -0.199 3.970 4.170 -0.001 0.000 0.240 27 I C -0.387 175.630 176.117 -0.167 0.000 1.078 27 I CA 1.722 63.059 61.300 0.060 0.000 1.343 27 I CB -1.612 36.513 38.000 0.209 0.000 1.046 27 I HN 0.148 nan 8.210 nan 0.000 0.405 28 P HA -0.151 nan 4.420 nan 0.000 0.217 28 P C 1.887 178.952 177.300 -0.391 0.000 1.150 28 P CA 1.208 64.128 63.100 -0.300 0.000 0.832 28 P CB -0.097 31.508 31.700 -0.159 0.000 0.787 29 C N -0.533 118.514 119.300 -0.423 0.000 2.436 29 C HA -0.119 4.340 4.460 -0.001 0.000 0.277 29 C C 2.514 177.334 174.990 -0.282 0.000 1.241 29 C CA 1.340 60.104 59.018 -0.423 0.000 1.721 29 C CB -1.985 25.382 27.740 -0.622 0.000 2.043 29 C HN 0.178 nan 8.230 nan 0.000 0.472 30 N N 0.618 119.180 118.700 -0.230 0.000 2.142 30 N HA -0.032 4.707 4.740 -0.001 0.000 0.186 30 N C 1.916 177.239 175.510 -0.311 0.000 1.023 30 N CA 1.717 54.681 53.050 -0.143 0.000 0.852 30 N CB -0.991 37.515 38.487 0.031 0.000 0.998 30 N HN 0.698 nan 8.380 nan 0.000 0.424 31 G N 1.408 109.747 108.800 -0.768 0.000 2.446 31 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 31 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 31 G C 1.696 176.264 174.900 -0.554 0.000 1.168 31 G CA 0.485 44.850 45.100 -1.224 0.000 0.771 31 G HN 0.230 nan 8.290 nan 0.000 0.551 32 L N -0.190 120.775 121.223 -0.429 0.000 2.056 32 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 32 L C 2.967 179.804 176.870 -0.055 0.000 1.078 32 L CA 1.218 55.923 54.840 -0.225 0.000 0.749 32 L CB -0.269 41.631 42.059 -0.266 0.000 0.901 32 L HN 0.146 nan 8.230 nan 0.000 0.433 33 K N -0.241 120.099 120.400 -0.100 0.000 2.025 33 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 33 K C 2.166 178.740 176.600 -0.043 0.000 1.049 33 K CA 1.349 57.611 56.287 -0.043 0.000 0.933 33 K CB -0.131 32.348 32.500 -0.034 0.000 0.714 33 K HN 0.342 nan 8.250 nan 0.000 0.438 34 Q N -0.082 119.694 119.800 -0.040 0.000 2.181 34 Q HA -0.113 4.227 4.340 -0.001 0.000 0.205 34 Q C 1.806 177.768 176.000 -0.063 0.000 0.980 34 Q CA 1.329 57.142 55.803 0.018 0.000 0.862 34 Q CB -0.070 28.761 28.738 0.155 0.000 0.905 34 Q HN 0.308 nan 8.270 nan 0.000 0.429 35 A N -0.137 122.536 122.820 -0.245 0.000 2.235 35 A HA 0.257 4.576 4.320 -0.001 0.000 0.208 35 A C 1.494 178.771 177.584 -0.512 0.000 1.172 35 A CA 0.802 52.415 52.037 -0.707 0.000 0.786 35 A CB -0.293 18.073 19.000 -1.057 0.000 0.804 35 A HN 0.465 nan 8.150 nan 0.000 0.479 36 G N -2.081 106.555 108.800 -0.274 0.000 2.141 36 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.242 36 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.242 36 G C -0.046 174.650 174.900 -0.340 0.000 0.982 36 G CA 0.097 45.033 45.100 -0.274 0.000 0.662 36 G HN 0.326 nan 8.290 nan 0.000 0.527 37 F N 0.979 120.850 119.950 -0.131 0.000 2.389 37 F HA 0.488 5.014 4.527 -0.001 0.000 0.337 37 F C 1.002 176.765 175.800 -0.062 0.000 1.112 37 F CA -0.484 57.461 58.000 -0.092 0.000 1.192 37 F CB 0.913 39.844 39.000 -0.115 0.000 1.185 37 F HN 0.123 nan 8.300 nan 0.000 0.552 38 E N 2.191 122.481 120.200 0.150 0.000 2.217 38 E HA 0.303 4.653 4.350 -0.001 0.000 0.279 38 E C -1.371 175.302 176.600 0.122 0.000 1.068 38 E CA -0.323 56.134 56.400 0.095 0.000 0.882 38 E CB 0.684 30.422 29.700 0.062 0.000 1.039 38 E HN 0.393 nan 8.360 nan 0.000 0.418 39 V N 5.538 125.503 119.914 0.086 0.000 2.394 39 V HA 0.229 4.348 4.120 -0.001 0.000 0.282 39 V C -0.202 175.949 176.094 0.096 0.000 1.031 39 V CA -0.751 61.591 62.300 0.069 0.000 0.881 39 V CB 1.604 33.421 31.823 -0.010 0.000 0.982 39 V HN 0.473 nan 8.190 nan 0.000 0.451 40 V N 5.844 125.844 119.914 0.142 0.000 2.357 40 V HA 0.348 4.468 4.120 -0.001 0.000 0.284 40 V C -0.038 176.100 176.094 0.074 0.000 1.018 40 V CA -0.659 61.731 62.300 0.151 0.000 0.841 40 V CB 1.777 33.784 31.823 0.306 0.000 0.991 40 V HN 0.605 nan 8.190 nan 0.000 0.437 41 V N 7.025 126.987 119.914 0.080 0.000 2.408 41 V HA 0.321 4.440 4.120 -0.001 0.000 0.267 41 V C 0.059 176.144 176.094 -0.015 0.000 1.047 41 V CA -0.160 62.193 62.300 0.088 0.000 0.937 41 V CB 1.000 32.935 31.823 0.187 0.000 0.999 41 V HN 0.618 nan 8.190 nan 0.000 0.472 42 L N 5.641 126.799 121.223 -0.109 0.000 2.276 42 L HA 0.655 4.995 4.340 -0.001 0.000 0.286 42 L C 0.879 177.602 176.870 -0.245 0.000 1.024 42 L CA -0.061 54.656 54.840 -0.204 0.000 0.826 42 L CB 1.222 43.052 42.059 -0.382 0.000 1.211 42 L HN 0.747 nan 8.230 nan 0.000 0.422 43 G N 1.050 109.720 108.800 -0.217 0.000 2.671 43 G HA2 0.320 4.280 3.960 -0.001 0.000 0.275 43 G HA3 0.320 4.280 3.960 -0.001 0.000 0.275 43 G C 0.526 175.352 174.900 -0.123 0.000 1.368 43 G CA -0.268 44.651 45.100 -0.300 0.000 1.044 43 G HN 0.498 nan 8.290 nan 0.000 0.543 44 S N -0.880 114.820 115.700 -0.000 0.000 2.458 44 S HA 0.136 4.606 4.470 -0.001 0.000 0.223 44 S C 0.964 175.604 174.600 0.066 0.000 1.019 44 S CA 0.694 58.916 58.200 0.037 0.000 0.937 44 S CB -0.098 63.143 63.200 0.069 0.000 0.788 44 S HN 0.742 nan 8.310 nan 0.000 0.511 48 E N 1.007 121.095 120.200 -0.188 0.000 2.199 48 E HA 0.334 4.683 4.350 -0.001 0.000 0.265 48 E C -1.026 175.288 176.600 -0.478 0.000 0.882 48 E CA -0.456 55.718 56.400 -0.377 0.000 0.759 48 E CB 0.886 30.248 29.700 -0.564 0.000 1.148 48 E HN 0.311 nan 8.360 nan 0.000 0.412 49 K N 3.884 124.071 120.400 -0.354 0.000 2.292 49 K HA 0.141 4.461 4.320 -0.001 0.000 0.290 49 K C -1.068 175.331 176.600 -0.334 0.000 1.083 49 K CA -0.237 55.900 56.287 -0.250 0.000 0.918 49 K CB 0.324 32.740 32.500 -0.140 0.000 1.089 49 K HN 0.367 nan 8.250 nan 0.000 0.473 50 Y N 2.443 122.675 120.300 -0.114 0.000 2.436 50 Y HA 0.078 4.628 4.550 -0.001 0.000 0.336 50 Y C 0.605 176.414 175.900 -0.150 0.000 1.049 50 Y CA 0.027 58.040 58.100 -0.145 0.000 1.294 50 Y CB 0.657 38.995 38.460 -0.205 0.000 1.179 50 Y HN 0.351 nan 8.280 nan 0.000 0.520 51 K N 2.351 122.753 120.400 0.003 0.000 2.221 51 K HA 0.603 4.923 4.320 -0.001 0.000 0.258 51 K C 0.229 176.808 176.600 -0.034 0.000 0.944 51 K CA -0.714 55.554 56.287 -0.031 0.000 0.823 51 K CB 1.042 33.516 32.500 -0.043 0.000 1.113 51 K HN 0.856 nan 8.250 nan 0.000 0.431 52 G N 2.304 111.078 108.800 -0.044 0.000 2.527 52 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.248 52 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.248 52 G C 0.511 175.386 174.900 -0.042 0.000 1.231 52 G CA -0.341 44.733 45.100 -0.044 0.000 0.838 52 G HN 0.893 nan 8.290 nan 0.000 0.570 53 K N 0.236 120.605 120.400 -0.052 0.000 2.127 53 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 53 K C 1.919 178.487 176.600 -0.054 0.000 1.047 53 K CA 1.174 57.424 56.287 -0.061 0.000 0.927 53 K CB 0.016 32.467 32.500 -0.082 0.000 0.716 53 K HN 0.348 nan 8.250 nan 0.000 0.450 54 R N -0.919 119.553 120.500 -0.047 0.000 2.317 54 R HA 0.086 4.426 4.340 -0.001 0.000 0.208 54 R C 1.114 177.398 176.300 -0.027 0.000 0.914 54 R CA 0.792 56.867 56.100 -0.041 0.000 1.060 54 R CB 0.232 30.506 30.300 -0.042 0.000 1.015 54 R HN 0.526 nan 8.270 nan 0.000 0.498 55 G N 0.862 109.647 108.800 -0.025 0.000 2.155 55 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.257 55 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.257 55 G C 1.131 176.026 174.900 -0.007 0.000 0.983 55 G CA 0.777 45.866 45.100 -0.018 0.000 0.676 55 G HN 0.326 nan 8.290 nan 0.000 0.528 56 R N -1.564 118.937 120.500 0.001 0.000 2.087 56 R HA 0.433 4.773 4.340 -0.001 0.000 0.216 56 R C 1.332 177.647 176.300 0.024 0.000 1.114 56 R CA 0.908 57.019 56.100 0.018 0.000 1.002 56 R CB -0.498 29.819 30.300 0.029 0.000 0.903 56 R HN 0.722 nan 8.270 nan 0.000 0.445 57 L N 1.348 122.583 121.223 0.021 0.000 2.367 57 L HA 0.476 4.815 4.340 -0.001 0.000 0.275 57 L C -0.267 176.594 176.870 -0.016 0.000 1.129 57 L CA 0.503 55.353 54.840 0.017 0.000 0.839 57 L CB 1.500 43.562 42.059 0.005 0.000 1.133 57 L HN 0.157 nan 8.230 nan 0.000 0.453 58 S N 3.465 119.158 115.700 -0.012 0.000 2.680 58 S HA 0.586 5.056 4.470 -0.001 0.000 0.262 58 S C -0.784 173.807 174.600 -0.014 0.000 1.138 58 S CA -0.358 57.828 58.200 -0.023 0.000 1.072 58 S CB 0.615 63.804 63.200 -0.018 0.000 1.097 58 S HN 0.924 nan 8.310 nan 0.000 0.468 59 T N 3.542 118.082 114.554 -0.024 0.000 2.900 59 T HA 0.492 4.842 4.350 -0.001 0.000 0.303 59 T C -1.390 173.340 174.700 0.050 0.000 1.142 59 T CA -0.452 61.652 62.100 0.006 0.000 1.007 59 T CB 1.709 70.578 68.868 0.002 0.000 1.156 59 T HN 0.671 nan 8.240 nan 0.000 0.490 60 Q N 1.266 121.099 119.800 0.056 0.000 2.221 60 Q HA 0.689 5.028 4.340 -0.001 0.000 0.242 60 Q C -0.086 175.990 176.000 0.128 0.000 0.940 60 Q CA -0.916 54.937 55.803 0.084 0.000 0.896 60 Q CB 1.581 30.336 28.738 0.030 0.000 1.226 60 Q HN 0.815 nan 8.270 nan 0.000 0.463 61 A N 1.073 123.997 122.820 0.174 0.000 2.351 61 A HA 0.083 4.403 4.320 -0.001 0.000 0.257 61 A C 0.116 177.744 177.584 0.074 0.000 1.087 61 A CA -0.342 51.761 52.037 0.110 0.000 0.798 61 A CB 0.267 19.336 19.000 0.115 0.000 1.033 61 A HN 0.768 nan 8.150 nan 0.000 0.488 62 D N 0.422 120.857 120.400 0.060 0.000 2.271 62 D HA 0.221 4.861 4.640 -0.001 0.000 0.206 62 D C 0.897 177.224 176.300 0.044 0.000 0.967 62 D CA 1.661 55.695 54.000 0.056 0.000 0.867 62 D CB 0.436 41.278 40.800 0.069 0.000 0.960 62 D HN 0.714 nan 8.370 nan 0.000 0.509 63 G N -0.572 108.243 108.800 0.025 0.000 2.606 63 G HA2 0.460 4.419 3.960 -0.001 0.000 0.300 63 G HA3 0.460 4.419 3.960 -0.001 0.000 0.300 63 G C -1.119 173.760 174.900 -0.035 0.000 1.360 63 G CA -0.300 44.804 45.100 0.007 0.000 0.783 63 G HN 0.048 nan 8.290 nan 0.000 0.484 64 T N -3.315 111.206 114.554 -0.056 0.000 2.930 64 T HA 0.545 4.895 4.350 -0.001 0.000 0.290 64 T C 1.433 176.026 174.700 -0.179 0.000 1.052 64 T CA 0.705 62.747 62.100 -0.097 0.000 1.017 64 T CB 1.420 70.262 68.868 -0.042 0.000 1.137 64 T HN 1.155 nan 8.240 nan 0.000 0.511 65 T N -1.188 113.223 114.554 -0.237 0.000 3.051 65 T HA -0.015 4.334 4.350 -0.001 0.000 0.269 65 T C 1.713 176.331 174.700 -0.136 0.000 1.127 65 T CA 1.299 63.202 62.100 -0.330 0.000 1.107 65 T CB -0.956 67.736 68.868 -0.294 0.000 0.898 65 T HN 0.670 nan 8.240 nan 0.000 0.517 66 T N 2.589 117.102 114.554 -0.068 0.000 2.701 66 T HA -0.079 4.270 4.350 -0.001 0.000 0.263 66 T C 1.985 176.693 174.700 0.013 0.000 1.040 66 T CA 1.509 63.602 62.100 -0.012 0.000 1.147 66 T CB -0.185 68.680 68.868 -0.006 0.000 0.865 66 T HN 0.679 nan 8.240 nan 0.000 0.426 67 E N 1.784 121.989 120.200 0.007 0.000 2.400 67 E HA 0.243 4.593 4.350 -0.001 0.000 0.195 67 E C 0.819 177.462 176.600 0.072 0.000 1.012 67 E CA 0.050 56.472 56.400 0.037 0.000 0.875 67 E CB -0.341 29.378 29.700 0.031 0.000 0.859 67 E HN 0.376 nan 8.360 nan 0.000 0.498 68 A N 1.695 124.546 122.820 0.051 0.000 2.498 68 A HA 0.387 4.707 4.320 -0.001 0.000 0.239 68 A C 0.182 177.979 177.584 0.355 0.000 1.068 68 A CA -0.117 52.018 52.037 0.164 0.000 0.766 68 A CB -0.029 18.910 19.000 -0.101 0.000 1.003 68 A HN 0.296 nan 8.150 nan 0.000 0.497 69 I N 2.360 123.212 120.570 0.470 0.000 2.382 69 I HA 0.271 4.440 4.170 -0.001 0.000 0.285 69 I C 1.315 177.721 176.117 0.482 0.000 1.007 69 I CA -0.353 61.169 61.300 0.371 0.000 1.142 69 I CB 1.563 39.677 38.000 0.189 0.000 1.289 69 I HN 0.814 nan 8.210 nan 0.000 0.453 70 A N 4.246 127.223 122.820 0.263 0.000 1.948 70 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 70 A C 2.362 179.998 177.584 0.085 0.000 1.177 70 A CA 2.346 54.335 52.037 -0.079 0.000 0.636 70 A CB -0.588 18.116 19.000 -0.493 0.000 0.815 70 A HN 0.804 nan 8.150 nan 0.000 0.449 71 S N 0.056 115.791 115.700 0.058 0.000 2.440 71 S HA -0.199 4.270 4.470 -0.001 0.000 0.238 71 S C 1.407 176.015 174.600 0.013 0.000 1.010 71 S CA 1.434 59.650 58.200 0.026 0.000 0.972 71 S CB -0.528 62.679 63.200 0.012 0.000 0.774 71 S HN 0.718 nan 8.310 nan 0.000 0.501 72 E N -0.032 120.166 120.200 -0.003 0.000 2.427 72 E HA 0.131 4.481 4.350 -0.001 0.000 0.196 72 E C -0.639 175.738 176.600 -0.372 0.000 1.028 72 E CA 0.264 56.535 56.400 -0.215 0.000 0.864 72 E CB -0.009 29.473 29.700 -0.364 0.000 0.813 72 E HN 0.592 nan 8.360 nan 0.000 0.514 73 F N 0.412 120.377 119.950 0.025 0.000 2.450 73 F HA 0.174 4.700 4.527 -0.001 0.000 0.332 73 F C 1.115 176.903 175.800 -0.018 0.000 1.093 73 F CA -0.888 57.126 58.000 0.023 0.000 1.003 73 F CB 1.325 40.362 39.000 0.062 0.000 1.151 73 F HN -0.253 nan 8.300 nan 0.000 0.474 74 D N 1.406 121.898 120.400 0.154 0.000 2.289 74 D HA 0.214 4.854 4.640 -0.001 0.000 0.207 74 D C 0.311 176.623 176.300 0.019 0.000 0.966 74 D CA 0.774 54.810 54.000 0.060 0.000 0.868 74 D CB 0.385 41.209 40.800 0.040 0.000 0.943 74 D HN 0.461 nan 8.370 nan 0.000 0.514 75 A N -0.423 122.423 122.820 0.043 0.000 2.612 75 A HA 0.584 4.903 4.320 -0.001 0.000 0.293 75 A C -1.480 176.085 177.584 -0.032 0.000 1.075 75 A CA -0.580 51.432 52.037 -0.040 0.000 0.680 75 A CB 1.604 20.523 19.000 -0.135 0.000 1.279 75 A HN -0.130 nan 8.150 nan 0.000 0.411 76 V N 0.991 120.864 119.914 -0.068 0.000 2.531 76 V HA 0.573 4.693 4.120 -0.001 0.000 0.301 76 V C -0.612 175.460 176.094 -0.036 0.000 1.034 76 V CA -0.603 61.669 62.300 -0.047 0.000 0.865 76 V CB 1.629 33.439 31.823 -0.022 0.000 0.995 76 V HN 0.751 nan 8.190 nan 0.000 0.424 77 V N 5.980 125.878 119.914 -0.027 0.000 2.417 77 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 77 V C -0.228 175.905 176.094 0.065 0.000 1.024 77 V CA -0.384 61.928 62.300 0.020 0.000 0.861 77 V CB 1.752 33.557 31.823 -0.030 0.000 0.985 77 V HN 0.715 nan 8.190 nan 0.000 0.436 78 I N 7.671 128.309 120.570 0.114 0.000 2.405 78 I HA 0.360 4.529 4.170 -0.001 0.000 0.280 78 I C -2.204 173.959 176.117 0.077 0.000 1.027 78 I CA -1.741 59.608 61.300 0.083 0.000 1.161 78 I CB 1.796 39.837 38.000 0.068 0.000 1.300 78 I HN 0.433 nan 8.210 nan 0.000 0.463 79 P HA 0.260 nan 4.420 nan 0.000 0.277 79 P C 0.065 177.373 177.300 0.014 0.000 1.271 79 P CA 0.000 63.127 63.100 0.044 0.000 0.795 79 P CB 1.691 33.459 31.700 0.114 0.000 1.101 80 G N -1.710 107.085 108.800 -0.008 0.000 3.310 80 G HA2 0.594 4.554 3.960 -0.001 0.000 0.176 80 G HA3 0.594 4.554 3.960 -0.001 0.000 0.176 80 G C 0.237 175.113 174.900 -0.039 0.000 1.307 80 G CA -0.191 44.914 45.100 0.007 0.000 0.935 80 G HN 0.829 nan 8.290 nan 0.000 0.628 84 P HA -0.110 nan 4.420 nan 0.000 0.219 84 P C 0.834 178.135 177.300 0.002 0.000 1.146 84 P CA 1.791 64.893 63.100 0.004 0.000 0.808 84 P CB -0.072 31.658 31.700 0.050 0.000 0.779 85 D N -1.204 119.187 120.400 -0.015 0.000 2.178 85 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 85 D C 1.109 177.403 176.300 -0.010 0.000 0.980 85 D CA 1.049 55.042 54.000 -0.012 0.000 0.842 85 D CB -0.056 40.724 40.800 -0.033 0.000 0.948 85 D HN -0.018 nan 8.370 nan 0.000 0.472 89 R N 1.162 121.666 120.500 0.007 0.000 2.299 89 R HA 0.169 4.508 4.340 -0.001 0.000 0.197 89 R C 0.081 176.385 176.300 0.007 0.000 0.971 89 R CA 0.283 56.387 56.100 0.007 0.000 1.030 89 R CB 0.006 30.309 30.300 0.004 0.000 0.932 89 R HN 0.078 nan 8.270 nan 0.000 0.477 90 N N 1.661 120.364 118.700 0.005 0.000 2.420 90 N HA 0.066 4.805 4.740 -0.001 0.000 0.249 90 N C -1.839 173.678 175.510 0.011 0.000 1.033 90 N CA -2.151 50.901 53.050 0.004 0.000 0.944 90 N CB 1.523 40.007 38.487 -0.006 0.000 1.113 90 N HN -0.113 nan 8.380 nan 0.000 0.502 91 P HA -0.078 nan 4.420 nan 0.000 0.221 91 P C 0.597 177.916 177.300 0.033 0.000 1.150 91 P CA 0.970 64.083 63.100 0.022 0.000 0.800 91 P CB 0.549 32.260 31.700 0.019 0.000 0.787 92 N N -0.365 118.351 118.700 0.027 0.000 2.142 92 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 92 N C 1.697 177.243 175.510 0.060 0.000 1.023 92 N CA 1.593 54.665 53.050 0.038 0.000 0.852 92 N CB -0.922 37.570 38.487 0.009 0.000 0.998 92 N HN 0.183 nan 8.380 nan 0.000 0.424 93 T N 1.546 116.116 114.554 0.027 0.000 2.737 93 T HA -0.036 4.313 4.350 -0.001 0.000 0.265 93 T C 2.319 177.079 174.700 0.099 0.000 1.038 93 T CA 0.736 62.858 62.100 0.037 0.000 1.144 93 T CB -0.334 68.526 68.868 -0.013 0.000 0.866 93 T HN -0.036 nan 8.240 nan 0.000 0.434 94 V N 1.453 121.406 119.914 0.065 0.000 2.287 94 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 94 V C 2.652 178.788 176.094 0.070 0.000 1.053 94 V CA 1.762 64.097 62.300 0.058 0.000 1.027 94 V CB -0.604 31.242 31.823 0.037 0.000 0.646 94 V HN 0.350 nan 8.190 nan 0.000 0.447 95 R N -0.883 119.665 120.500 0.080 0.000 2.073 95 R HA -0.202 4.138 4.340 -0.001 0.000 0.234 95 R C 2.308 178.669 176.300 0.102 0.000 1.134 95 R CA 2.135 58.281 56.100 0.077 0.000 0.952 95 R CB -0.439 29.908 30.300 0.078 0.000 0.850 95 R HN 0.488 nan 8.270 nan 0.000 0.433 96 F N 0.824 120.767 119.950 -0.012 0.000 2.095 96 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 96 F C 1.966 177.749 175.800 -0.028 0.000 1.104 96 F CA 1.625 59.613 58.000 -0.020 0.000 1.232 96 F CB -0.351 38.622 39.000 -0.045 0.000 0.987 96 F HN -0.187 nan 8.300 nan 0.000 0.475 97 V N 0.348 120.310 119.914 0.079 0.000 2.343 97 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 97 V C 2.310 178.357 176.094 -0.077 0.000 1.051 97 V CA 2.237 64.520 62.300 -0.029 0.000 1.036 97 V CB -0.850 31.008 31.823 0.057 0.000 0.654 97 V HN 0.405 nan 8.190 nan 0.000 0.451 98 Q N -0.302 119.478 119.800 -0.035 0.000 2.096 98 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 98 Q C 2.303 178.264 176.000 -0.066 0.000 0.982 98 Q CA 2.011 57.793 55.803 -0.035 0.000 0.850 98 Q CB -0.171 28.562 28.738 -0.009 0.000 0.901 98 Q HN 0.709 nan 8.270 nan 0.000 0.422 99 E N 0.707 120.850 120.200 -0.095 0.000 2.047 99 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 99 E C 0.782 177.288 176.600 -0.157 0.000 0.987 99 E CA 0.418 56.751 56.400 -0.112 0.000 0.799 99 E CB -0.099 29.539 29.700 -0.104 0.000 0.752 99 E HN 0.300 nan 8.360 nan 0.000 0.449 103 Q N 0.652 120.424 119.800 -0.047 0.000 2.482 103 Q HA 0.087 4.426 4.340 -0.001 0.000 0.209 103 Q C 0.896 176.876 176.000 -0.035 0.000 0.961 103 Q CA 0.873 56.653 55.803 -0.040 0.000 0.945 103 Q CB 0.531 29.241 28.738 -0.047 0.000 1.012 103 Q HN 0.410 nan 8.270 nan 0.000 0.515 104 G N 1.340 110.117 108.800 -0.038 0.000 2.143 104 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.248 104 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.248 104 G C -0.156 174.723 174.900 -0.035 0.000 0.991 104 G CA -0.096 44.985 45.100 -0.032 0.000 0.689 104 G HN 0.043 nan 8.290 nan 0.000 0.522 105 K N 0.026 120.398 120.400 -0.047 0.000 2.258 105 K HA 0.402 4.722 4.320 -0.001 0.000 0.264 105 K C 1.211 177.778 176.600 -0.056 0.000 1.007 105 K CA -0.655 55.604 56.287 -0.046 0.000 0.941 105 K CB 0.663 33.129 32.500 -0.056 0.000 0.966 105 K HN 0.293 nan 8.250 nan 0.000 0.480 106 L N 1.893 123.080 121.223 -0.060 0.000 2.513 106 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 106 L C -0.124 176.699 176.870 -0.079 0.000 1.187 106 L CA -0.263 54.532 54.840 -0.076 0.000 0.895 106 L CB 0.230 42.224 42.059 -0.108 0.000 1.147 106 L HN 0.117 nan 8.230 nan 0.000 0.483 107 V N 3.638 123.515 119.914 -0.062 0.000 2.378 107 V HA 0.601 4.720 4.120 -0.001 0.000 0.288 107 V C 0.153 176.239 176.094 -0.014 0.000 1.016 107 V CA -0.509 61.767 62.300 -0.040 0.000 0.840 107 V CB 1.492 33.296 31.823 -0.030 0.000 0.994 107 V HN 0.835 nan 8.190 nan 0.000 0.431 108 A N 4.273 127.096 122.820 0.006 0.000 2.311 108 A HA 0.945 5.264 4.320 -0.001 0.000 0.306 108 A C -0.161 177.618 177.584 0.326 0.000 1.189 108 A CA -0.282 51.808 52.037 0.090 0.000 0.791 108 A CB 1.297 20.153 19.000 -0.240 0.000 1.172 108 A HN 1.265 nan 8.150 nan 0.000 0.481 109 A N 2.007 125.041 122.820 0.358 0.000 2.386 109 A HA 0.834 5.154 4.320 -0.001 0.000 0.311 109 A C -0.622 176.927 177.584 -0.059 0.000 1.068 109 A CA -0.529 51.612 52.037 0.173 0.000 0.743 109 A CB 1.493 20.545 19.000 0.087 0.000 1.258 109 A HN 1.933 nan 8.150 nan 0.000 0.429 113 G N 2.149 110.996 108.800 0.077 0.000 2.547 113 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.221 113 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.221 113 G C -0.797 174.133 174.900 0.050 0.000 1.140 113 G CA 1.303 46.432 45.100 0.048 0.000 0.760 113 G HN 0.299 nan 8.290 nan 0.000 0.583 114 P HA -0.093 nan 4.420 nan 0.000 0.222 114 P C 1.732 179.060 177.300 0.046 0.000 1.142 114 P CA 1.031 64.158 63.100 0.045 0.000 0.788 114 P CB -0.076 31.653 31.700 0.048 0.000 0.767 115 Q N -0.895 118.940 119.800 0.058 0.000 2.181 115 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 115 Q C 1.877 177.902 176.000 0.043 0.000 0.980 115 Q CA 1.198 57.035 55.803 0.056 0.000 0.862 115 Q CB -0.580 28.207 28.738 0.082 0.000 0.905 115 Q HN 0.193 nan 8.270 nan 0.000 0.429 116 V N 0.796 120.736 119.914 0.042 0.000 2.548 116 V HA -0.218 3.902 4.120 -0.001 0.000 0.249 116 V C 2.045 178.158 176.094 0.033 0.000 1.055 116 V CA 1.318 63.640 62.300 0.036 0.000 1.065 116 V CB -0.417 31.428 31.823 0.037 0.000 0.681 116 V HN 0.339 nan 8.190 nan 0.000 0.462 117 L N -0.710 120.533 121.223 0.033 0.000 2.109 117 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 117 L C 2.356 179.240 176.870 0.024 0.000 1.086 117 L CA 1.438 56.295 54.840 0.027 0.000 0.760 117 L CB -0.524 41.552 42.059 0.030 0.000 0.910 117 L HN 0.233 nan 8.230 nan 0.000 0.437 118 I N 0.038 120.624 120.570 0.027 0.000 2.163 118 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 118 I C 2.626 178.755 176.117 0.019 0.000 1.085 118 I CA 1.267 62.580 61.300 0.022 0.000 1.347 118 I CB -0.217 37.796 38.000 0.022 0.000 1.044 118 I HN 0.249 nan 8.210 nan 0.000 0.408 119 E N 1.268 121.481 120.200 0.022 0.000 2.118 119 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 119 E C 1.993 178.604 176.600 0.018 0.000 0.992 119 E CA 1.476 57.888 56.400 0.020 0.000 0.804 119 E CB -0.386 29.328 29.700 0.022 0.000 0.741 119 E HN 0.419 nan 8.360 nan 0.000 0.458 120 G N -0.414 108.398 108.800 0.019 0.000 3.026 120 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.208 120 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.208 120 G C -0.147 174.760 174.900 0.011 0.000 1.169 120 G CA 0.412 45.521 45.100 0.016 0.000 0.788 120 G HN 0.336 nan 8.290 nan 0.000 0.533 121 D N -0.875 119.533 120.400 0.012 0.000 2.697 121 D HA -0.167 4.473 4.640 -0.001 0.000 0.235 121 D C 1.025 177.330 176.300 0.008 0.000 1.167 121 D CA 0.420 54.426 54.000 0.010 0.000 0.656 121 D CB -1.222 39.583 40.800 0.008 0.000 1.025 121 D HN 0.372 nan 8.370 nan 0.000 0.419 122 L N -0.299 120.930 121.223 0.010 0.000 2.728 122 L HA 0.226 4.565 4.340 -0.001 0.000 0.238 122 L C 1.762 178.638 176.870 0.010 0.000 1.143 122 L CA -0.213 54.632 54.840 0.007 0.000 0.937 122 L CB 0.208 42.270 42.059 0.005 0.000 1.225 122 L HN 0.202 nan 8.230 nan 0.000 0.507 123 L N -0.757 120.475 121.223 0.014 0.000 2.693 123 L HA 0.207 4.547 4.340 -0.001 0.000 0.235 123 L C 0.734 177.614 176.870 0.017 0.000 1.127 123 L CA -0.281 54.570 54.840 0.019 0.000 0.914 123 L CB 0.083 42.159 42.059 0.028 0.000 1.193 123 L HN 0.152 nan 8.230 nan 0.000 0.502 124 R N 1.665 122.173 120.500 0.012 0.000 2.507 124 R HA 0.062 4.402 4.340 -0.001 0.000 0.341 124 R C 1.109 177.414 176.300 0.009 0.000 0.960 124 R CA 0.863 56.969 56.100 0.010 0.000 1.032 124 R CB -0.511 29.794 30.300 0.007 0.000 0.933 124 R HN 0.403 nan 8.270 nan 0.000 0.418 125 G N 2.561 111.367 108.800 0.011 0.000 2.155 125 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 125 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 125 G C 0.034 174.939 174.900 0.008 0.000 0.983 125 G CA 0.190 45.295 45.100 0.009 0.000 0.676 125 G HN 0.415 nan 8.290 nan 0.000 0.528 126 K N 0.656 121.063 120.400 0.011 0.000 2.172 126 K HA 0.346 4.665 4.320 -0.001 0.000 0.276 126 K C 0.643 177.247 176.600 0.007 0.000 1.013 126 K CA -0.403 55.888 56.287 0.007 0.000 0.913 126 K CB 1.041 33.547 32.500 0.009 0.000 1.055 126 K HN 0.449 nan 8.250 nan 0.000 0.461 127 Q N 0.918 120.716 119.800 -0.004 0.000 2.296 127 Q HA 0.441 4.781 4.340 -0.001 0.000 0.262 127 Q C -0.567 175.418 176.000 -0.024 0.000 0.981 127 Q CA -0.111 55.682 55.803 -0.017 0.000 0.905 127 Q CB 1.245 29.967 28.738 -0.026 0.000 1.186 127 Q HN 0.675 nan 8.270 nan 0.000 0.399 128 A N 2.324 125.119 122.820 -0.042 0.000 2.586 128 A HA 0.732 5.052 4.320 -0.001 0.000 0.290 128 A C -0.999 176.498 177.584 -0.145 0.000 1.086 128 A CA -0.491 51.517 52.037 -0.047 0.000 0.665 128 A CB 2.240 21.250 19.000 0.015 0.000 1.279 128 A HN 0.548 nan 8.150 nan 0.000 0.423 129 T N -1.561 112.913 114.554 -0.133 0.000 2.831 129 T HA 0.893 5.243 4.350 -0.001 0.000 0.287 129 T C -0.049 174.674 174.700 0.038 0.000 1.070 129 T CA 0.327 62.289 62.100 -0.230 0.000 1.010 129 T CB 1.794 70.475 68.868 -0.311 0.000 1.264 129 T HN 2.430 nan 8.240 nan 0.000 0.532 130 G N 0.403 109.293 108.800 0.150 0.000 2.320 130 G HA2 0.402 4.362 3.960 -0.001 0.000 0.296 130 G HA3 0.402 4.362 3.960 -0.001 0.000 0.296 130 G C -1.704 173.305 174.900 0.180 0.000 1.306 130 G CA -0.870 44.313 45.100 0.138 0.000 0.836 130 G HN 0.649 nan 8.290 nan 0.000 0.517 131 F N 0.770 120.661 119.950 -0.098 0.000 2.608 131 F HA 0.271 4.797 4.527 -0.001 0.000 0.380 131 F C 1.793 177.520 175.800 -0.121 0.000 1.083 131 F CA -0.567 57.346 58.000 -0.146 0.000 1.266 131 F CB 0.873 39.682 39.000 -0.318 0.000 1.076 131 F HN 0.399 nan 8.300 nan 0.000 0.574 132 I N 5.822 125.923 120.570 -0.781 0.000 2.236 132 I HA -0.307 3.863 4.170 -0.001 0.000 0.249 132 I C 2.201 177.967 176.117 -0.586 0.000 1.102 132 I CA 2.137 63.075 61.300 -0.603 0.000 1.365 132 I CB -0.826 36.853 38.000 -0.536 0.000 1.051 132 I HN 0.755 nan 8.210 nan 0.000 0.420 133 A N 0.574 122.956 122.820 -0.730 0.000 1.986 133 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 133 A C 2.164 179.646 177.584 -0.170 0.000 1.171 133 A CA 2.152 54.026 52.037 -0.270 0.000 0.640 133 A CB -1.163 17.883 19.000 0.076 0.000 0.811 133 A HN 0.714 nan 8.150 nan 0.000 0.451 134 I N -2.202 118.242 120.570 -0.211 0.000 3.928 134 I HA 0.112 4.282 4.170 -0.001 0.000 0.335 134 I C 1.760 177.732 176.117 -0.241 0.000 1.325 134 I CA 0.851 62.056 61.300 -0.158 0.000 1.107 134 I CB -0.021 37.915 38.000 -0.106 0.000 1.014 134 I HN 0.201 nan 8.210 nan 0.000 0.400 135 S N 1.851 117.289 115.700 -0.437 0.000 2.359 135 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 135 S C 1.915 176.214 174.600 -0.502 0.000 1.035 135 S CA 1.171 58.870 58.200 -0.834 0.000 1.018 135 S CB -0.533 61.852 63.200 -1.358 0.000 0.876 135 S HN 0.570 nan 8.310 nan 0.000 0.448 136 K N 1.378 121.588 120.400 -0.316 0.000 2.097 136 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 136 K C 0.418 176.947 176.600 -0.118 0.000 1.049 136 K CA 1.155 57.333 56.287 -0.181 0.000 0.933 136 K CB -0.369 32.055 32.500 -0.128 0.000 0.717 136 K HN 0.505 nan 8.250 nan 0.000 0.442 141 A N 0.721 123.541 122.820 0.001 0.000 2.238 141 A HA 0.549 4.868 4.320 -0.001 0.000 0.208 141 A C 1.512 179.104 177.584 0.012 0.000 1.177 141 A CA 1.344 53.386 52.037 0.008 0.000 0.804 141 A CB -0.503 18.504 19.000 0.012 0.000 0.823 141 A HN 0.598 nan 8.150 nan 0.000 0.482 142 G N -2.122 106.686 108.800 0.014 0.000 2.157 142 G HA2 0.094 4.053 3.960 -0.001 0.000 0.239 142 G HA3 0.094 4.053 3.960 -0.001 0.000 0.239 142 G C 0.419 175.334 174.900 0.025 0.000 0.982 142 G CA 0.223 45.332 45.100 0.016 0.000 0.650 142 G HN 1.565 nan 8.290 nan 0.000 0.527 143 A N 0.071 122.914 122.820 0.038 0.000 2.407 143 A HA 0.538 4.857 4.320 -0.001 0.000 0.248 143 A C 0.330 177.953 177.584 0.066 0.000 1.082 143 A CA 0.597 52.666 52.037 0.054 0.000 0.785 143 A CB 0.477 19.527 19.000 0.084 0.000 1.020 143 A HN 0.561 nan 8.150 nan 0.000 0.489 144 D N 1.097 121.528 120.400 0.051 0.000 2.453 144 D HA 0.203 4.843 4.640 -0.001 0.000 0.223 144 D C -0.702 175.634 176.300 0.060 0.000 1.183 144 D CA 0.004 54.032 54.000 0.048 0.000 0.933 144 D CB -0.354 40.456 40.800 0.017 0.000 1.038 144 D HN 0.365 nan 8.370 nan 0.000 0.513 145 Y N 4.189 124.478 120.300 -0.019 0.000 2.402 145 Y HA 0.327 4.877 4.550 -0.001 0.000 0.333 145 Y C -0.807 175.078 175.900 -0.026 0.000 1.076 145 Y CA -0.140 57.944 58.100 -0.026 0.000 1.299 145 Y CB 0.423 38.862 38.460 -0.034 0.000 1.197 145 Y HN 0.302 nan 8.280 nan 0.000 0.517 146 L N 5.959 126.792 121.223 -0.651 0.000 2.362 146 L HA 0.275 4.615 4.340 -0.001 0.000 0.275 146 L C -0.754 175.698 176.870 -0.697 0.000 0.998 146 L CA -1.059 53.502 54.840 -0.464 0.000 0.820 146 L CB 1.710 43.613 42.059 -0.260 0.000 1.270 146 L HN 0.534 nan 8.230 nan 0.000 0.415 147 D N 2.610 122.800 120.400 -0.350 0.000 2.558 147 D HA 0.241 4.880 4.640 -0.001 0.000 0.221 147 D C -0.451 175.760 176.300 -0.148 0.000 1.143 147 D CA 0.190 54.065 54.000 -0.208 0.000 1.010 147 D CB 0.292 41.086 40.800 -0.010 0.000 1.068 147 D HN 0.416 nan 8.370 nan 0.000 0.511 148 E N 0.275 120.366 120.200 -0.182 0.000 2.393 148 E HA 0.646 4.995 4.350 -0.001 0.000 0.273 148 E C 0.368 176.905 176.600 -0.104 0.000 0.918 148 E CA -0.747 55.582 56.400 -0.118 0.000 0.773 148 E CB 1.550 31.182 29.700 -0.114 0.000 1.275 148 E HN 0.061 nan 8.360 nan 0.000 0.451 149 A N 2.219 124.990 122.820 -0.082 0.000 1.940 149 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 149 A C 0.406 177.942 177.584 -0.080 0.000 1.176 149 A CA 1.305 53.290 52.037 -0.087 0.000 0.631 149 A CB -0.140 18.791 19.000 -0.114 0.000 0.814 149 A HN 0.344 nan 8.150 nan 0.000 0.446 150 L N -0.933 120.247 121.223 -0.072 0.000 2.505 150 L HA 0.580 4.919 4.340 -0.001 0.000 0.266 150 L C -1.476 175.369 176.870 -0.042 0.000 0.954 150 L CA -0.411 54.407 54.840 -0.036 0.000 0.852 150 L CB 2.373 44.402 42.059 -0.049 0.000 1.282 150 L HN -0.083 nan 8.230 nan 0.000 0.403 151 V N 5.359 125.255 119.914 -0.030 0.000 2.531 151 V HA 0.674 4.794 4.120 -0.001 0.000 0.301 151 V C -0.738 175.346 176.094 -0.016 0.000 1.034 151 V CA -0.674 61.601 62.300 -0.042 0.000 0.865 151 V CB 1.993 33.768 31.823 -0.079 0.000 0.995 151 V HN 0.492 nan 8.190 nan 0.000 0.424 152 V N 3.403 123.306 119.914 -0.018 0.000 2.487 152 V HA 0.552 4.672 4.120 -0.001 0.000 0.298 152 V C -0.882 175.204 176.094 -0.014 0.000 1.028 152 V CA -0.395 61.897 62.300 -0.013 0.000 0.860 152 V CB 1.980 33.794 31.823 -0.015 0.000 0.991 152 V HN 0.906 nan 8.190 nan 0.000 0.427 153 D N 3.530 123.923 120.400 -0.012 0.000 2.421 153 D HA 0.535 5.175 4.640 -0.001 0.000 0.254 153 D C 0.715 177.009 176.300 -0.011 0.000 1.238 153 D CA 0.946 54.940 54.000 -0.011 0.000 0.919 153 D CB 1.524 42.319 40.800 -0.009 0.000 1.152 153 D HN 0.790 nan 8.370 nan 0.000 0.552 154 G N 4.910 113.703 108.800 -0.012 0.000 2.634 154 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.318 154 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.318 154 G C 0.909 175.798 174.900 -0.018 0.000 1.207 154 G CA 0.637 45.729 45.100 -0.013 0.000 0.987 154 G HN 0.630 nan 8.290 nan 0.000 0.547 155 N N 0.815 119.503 118.700 -0.021 0.000 2.398 155 N HA 0.242 4.981 4.740 -0.001 0.000 0.188 155 N C 0.713 176.204 175.510 -0.030 0.000 1.122 155 N CA 0.709 53.742 53.050 -0.029 0.000 0.866 155 N CB 0.225 38.693 38.487 -0.032 0.000 0.970 155 N HN 0.672 nan 8.380 nan 0.000 0.462 156 L N 1.453 122.665 121.223 -0.019 0.000 2.257 156 L HA 0.497 4.836 4.340 -0.001 0.000 0.290 156 L C -0.779 176.092 176.870 0.001 0.000 1.044 156 L CA -0.643 54.194 54.840 -0.006 0.000 0.810 156 L CB 0.615 42.675 42.059 0.002 0.000 1.193 156 L HN -0.004 nan 8.230 nan 0.000 0.425 157 I N 4.872 125.450 120.570 0.014 0.000 2.362 157 I HA 0.477 4.647 4.170 -0.001 0.000 0.289 157 I C -0.170 176.045 176.117 0.163 0.000 0.994 157 I CA -0.408 60.916 61.300 0.040 0.000 1.158 157 I CB 1.806 39.773 38.000 -0.055 0.000 1.315 157 I HN 0.674 nan 8.210 nan 0.000 0.451 158 T N 1.170 115.813 114.554 0.148 0.000 2.906 158 T HA 0.750 5.099 4.350 -0.001 0.000 0.295 158 T C -0.464 174.288 174.700 0.087 0.000 1.061 158 T CA -0.715 61.469 62.100 0.140 0.000 1.000 158 T CB 2.173 71.068 68.868 0.046 0.000 1.103 158 T HN 0.440 nan 8.240 nan 0.000 0.486 159 S N -0.417 115.251 115.700 -0.052 0.000 2.651 159 S HA 0.523 4.993 4.470 -0.001 0.000 0.279 159 S C 0.550 175.060 174.600 -0.150 0.000 1.148 159 S CA -1.100 57.023 58.200 -0.128 0.000 0.837 159 S CB 2.335 65.412 63.200 -0.204 0.000 1.138 159 S HN 0.790 nan 8.310 nan 0.000 0.478 160 R N 0.644 121.091 120.500 -0.089 0.000 2.195 160 R HA 0.288 4.627 4.340 -0.001 0.000 0.197 160 R C 0.215 176.557 176.300 0.069 0.000 0.990 160 R CA 0.366 56.475 56.100 0.015 0.000 1.048 160 R CB 0.298 30.629 30.300 0.051 0.000 0.997 160 R HN 0.786 nan 8.270 nan 0.000 0.502 161 E N -1.265 118.930 120.200 -0.009 0.000 2.432 161 E HA 0.162 4.511 4.350 -0.001 0.000 0.279 161 E C -2.669 173.912 176.600 -0.033 0.000 1.099 161 E CA -1.779 54.624 56.400 0.005 0.000 0.859 161 E CB 1.449 31.220 29.700 0.119 0.000 1.402 161 E HN -0.324 nan 8.360 nan 0.000 0.451 162 P HA -0.119 nan 4.420 nan 0.000 0.217 162 P C 1.364 178.708 177.300 0.074 0.000 1.148 162 P CA 2.311 65.420 63.100 0.015 0.000 0.828 162 P CB -0.142 31.564 31.700 0.010 0.000 0.783 163 G N -0.277 108.578 108.800 0.092 0.000 2.479 163 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 163 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 163 G C 0.936 175.882 174.900 0.077 0.000 1.115 163 G CA 0.829 46.001 45.100 0.120 0.000 0.757 163 G HN 0.233 nan 8.290 nan 0.000 0.560 164 D N -0.089 120.324 120.400 0.022 0.000 2.339 164 D HA 0.116 4.756 4.640 -0.001 0.000 0.217 164 D C 2.384 178.692 176.300 0.013 0.000 1.050 164 D CA -0.155 53.825 54.000 -0.032 0.000 0.856 164 D CB 0.299 41.059 40.800 -0.067 0.000 0.922 164 D HN 0.287 nan 8.370 nan 0.000 0.518 165 L N 0.779 122.050 121.223 0.080 0.000 2.083 165 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 165 L C 2.473 179.514 176.870 0.285 0.000 1.083 165 L CA 1.130 56.079 54.840 0.181 0.000 0.752 165 L CB -0.312 41.852 42.059 0.175 0.000 0.899 165 L HN 0.011 nan 8.230 nan 0.000 0.433 166 A N -0.022 122.968 122.820 0.283 0.000 1.898 166 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 166 A C 2.287 180.005 177.584 0.224 0.000 1.181 166 A CA 1.563 53.867 52.037 0.445 0.000 0.620 166 A CB -0.591 18.702 19.000 0.488 0.000 0.819 166 A HN 0.395 nan 8.150 nan 0.000 0.442 167 I N -1.916 118.479 120.570 -0.292 0.000 2.252 167 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 167 I C 2.229 178.258 176.117 -0.147 0.000 1.102 167 I CA 1.424 62.326 61.300 -0.662 0.000 1.385 167 I CB -0.161 37.199 38.000 -1.067 0.000 1.064 167 I HN 0.390 nan 8.210 nan 0.000 0.414 168 F N 1.546 121.397 119.950 -0.166 0.000 2.065 168 F HA -0.302 4.225 4.527 -0.001 0.000 0.298 168 F C 2.410 178.164 175.800 -0.076 0.000 1.112 168 F CA 2.526 60.466 58.000 -0.100 0.000 1.212 168 F CB -0.905 38.050 39.000 -0.075 0.000 0.975 168 F HN 0.017 nan 8.300 nan 0.000 0.476 169 T N -0.683 113.853 114.554 -0.030 0.000 2.777 169 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 169 T C 1.881 176.497 174.700 -0.141 0.000 1.040 169 T CA 1.942 63.905 62.100 -0.229 0.000 1.141 169 T CB -0.684 68.030 68.868 -0.257 0.000 0.868 169 T HN 0.308 nan 8.240 nan 0.000 0.444 170 T N 2.121 116.755 114.554 0.134 0.000 2.720 170 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 170 T C 2.406 177.160 174.700 0.090 0.000 1.037 170 T CA 1.208 63.461 62.100 0.256 0.000 1.144 170 T CB -0.567 68.583 68.868 0.470 0.000 0.864 170 T HN 0.437 nan 8.240 nan 0.000 0.444 171 A N 1.049 123.859 122.820 -0.017 0.000 1.902 171 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 171 A C 2.283 179.787 177.584 -0.134 0.000 1.181 171 A CA 1.282 53.280 52.037 -0.065 0.000 0.623 171 A CB -0.789 18.153 19.000 -0.096 0.000 0.818 171 A HN 0.526 nan 8.150 nan 0.000 0.443 172 I N -0.415 119.997 120.570 -0.264 0.000 2.142 172 I HA -0.280 3.889 4.170 -0.001 0.000 0.240 172 I C 2.440 178.419 176.117 -0.229 0.000 1.078 172 I CA 1.297 62.405 61.300 -0.320 0.000 1.343 172 I CB -0.404 37.303 38.000 -0.488 0.000 1.046 172 I HN 0.292 nan 8.210 nan 0.000 0.405 173 L N -0.214 120.911 121.223 -0.163 0.000 2.012 173 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 173 L C 2.775 179.712 176.870 0.112 0.000 1.073 173 L CA 1.592 56.422 54.840 -0.016 0.000 0.748 173 L CB -0.681 41.477 42.059 0.165 0.000 0.891 173 L HN 0.269 nan 8.230 nan 0.000 0.431 174 S N 0.034 115.791 115.700 0.094 0.000 2.365 174 S HA -0.230 4.240 4.470 -0.001 0.000 0.225 174 S C 2.097 176.730 174.600 0.054 0.000 1.039 174 S CA 1.544 59.798 58.200 0.089 0.000 1.033 174 S CB -0.148 63.094 63.200 0.070 0.000 0.887 174 S HN 0.337 nan 8.310 nan 0.000 0.447 175 R N 0.145 120.646 120.500 0.001 0.000 2.237 175 R HA 0.144 4.483 4.340 -0.001 0.000 0.219 175 R C 1.640 177.935 176.300 -0.009 0.000 1.080 175 R CA 0.786 56.877 56.100 -0.015 0.000 0.995 175 R CB -0.225 30.044 30.300 -0.051 0.000 0.875 175 R HN 0.426 nan 8.270 nan 0.000 0.462 176 L N -0.422 120.795 121.223 -0.011 0.000 2.611 176 L HA 0.219 4.559 4.340 -0.001 0.000 0.229 176 L C 0.914 177.927 176.870 0.237 0.000 1.137 176 L CA 0.162 55.029 54.840 0.045 0.000 0.901 176 L CB 0.322 42.239 42.059 -0.237 0.000 1.098 176 L HN 0.376 nan 8.230 nan 0.000 0.456 177 G N -0.275 108.634 108.800 0.183 0.000 2.147 177 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.244 177 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.244 177 G C -0.174 174.870 174.900 0.239 0.000 1.005 177 G CA -0.171 45.035 45.100 0.177 0.000 0.713 177 G HN 0.349 nan 8.290 nan 0.000 0.515 178 Y N 0.343 120.748 120.300 0.175 0.000 2.331 178 Y HA 0.536 5.085 4.550 -0.001 0.000 0.338 178 Y C 1.068 177.046 175.900 0.131 0.000 0.992 178 Y CA -0.054 58.153 58.100 0.178 0.000 1.121 178 Y CB 1.772 40.425 38.460 0.321 0.000 1.184 178 Y HN 0.148 nan 8.280 nan 0.000 0.469 179 G N 2.471 111.026 108.800 -0.407 0.000 3.228 179 G HA2 0.479 4.438 3.960 -0.001 0.000 0.245 179 G HA3 0.479 4.438 3.960 -0.001 0.000 0.245 179 G C 0.084 174.779 174.900 -0.341 0.000 1.051 179 G CA 0.115 45.066 45.100 -0.248 0.000 0.809 179 G HN 1.253 nan 8.290 nan 0.000 0.531 180 G N -1.917 106.400 108.800 -0.805 0.000 2.335 180 G HA2 0.477 4.437 3.960 -0.001 0.000 0.592 180 G HA3 0.477 4.437 3.960 -0.001 0.000 0.592 180 G C 0.107 174.820 174.900 -0.311 0.000 1.442 180 G CA 0.276 45.160 45.100 -0.360 0.000 0.976 180 G HN 0.591 nan 8.290 nan 0.000 0.652 181 K N -1.269 119.164 120.400 0.055 0.000 2.065 181 K HA 0.647 4.967 4.320 -0.001 0.000 0.211 181 K C 1.820 178.437 176.600 0.028 0.000 1.025 181 K CA 2.299 58.658 56.287 0.121 0.000 0.948 181 K CB -0.806 31.816 32.500 0.203 0.000 0.798 181 K HN 2.009 nan 8.250 nan 0.000 0.450 182 D N -0.399 120.015 120.400 0.024 0.000 2.593 182 D HA 0.623 5.262 4.640 -0.001 0.000 0.241 182 D C -0.039 176.249 176.300 -0.021 0.000 1.257 182 D CA 0.453 54.452 54.000 -0.002 0.000 0.828 182 D CB 0.042 40.846 40.800 0.006 0.000 1.049 182 D HN 1.119 nan 8.370 nan 0.000 0.490 183 A N -0.522 122.279 122.820 -0.032 0.000 2.580 183 A HA 0.707 5.027 4.320 -0.001 0.000 0.301 183 A C -0.386 177.164 177.584 -0.057 0.000 1.054 183 A CA -0.068 51.940 52.037 -0.047 0.000 0.751 183 A CB 0.415 19.383 19.000 -0.053 0.000 1.275 183 A HN 1.453 nan 8.150 nan 0.000 0.403 184 A N 2.341 125.122 122.820 -0.065 0.000 2.492 184 A HA 0.540 4.860 4.320 -0.001 0.000 0.254 184 A C 0.353 177.903 177.584 -0.056 0.000 1.091 184 A CA 0.087 52.084 52.037 -0.067 0.000 0.768 184 A CB -0.319 18.645 19.000 -0.060 0.000 1.028 184 A HN 1.016 nan 8.150 nan 0.000 0.498 185 L N 4.200 125.410 121.223 -0.022 0.000 2.461 185 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 185 L C -1.453 175.414 176.870 -0.005 0.000 1.197 185 L CA -1.411 53.445 54.840 0.026 0.000 0.836 185 L CB 0.281 42.440 42.059 0.167 0.000 1.105 185 L HN 0.576 nan 8.230 nan 0.000 0.477 186 P HA 0.020 nan 4.420 nan 0.000 0.272 186 P C -0.839 176.508 177.300 0.077 0.000 1.230 186 P CA -0.426 62.607 63.100 -0.111 0.000 0.788 186 P CB 0.597 32.032 31.700 -0.442 0.000 0.949 187 D N 0.859 121.306 120.400 0.079 0.000 2.399 187 D HA -0.048 4.591 4.640 -0.001 0.000 0.241 187 D C 1.356 177.846 176.300 0.316 0.000 1.133 187 D CA 0.000 54.092 54.000 0.154 0.000 0.890 187 D CB 0.953 41.809 40.800 0.092 0.000 1.201 187 D HN 0.479 nan 8.370 nan 0.000 0.432 188 E N 2.738 123.118 120.200 0.300 0.000 2.204 188 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 188 E C 0.645 177.399 176.600 0.255 0.000 0.990 188 E CA 0.768 57.347 56.400 0.300 0.000 0.821 188 E CB 0.057 29.823 29.700 0.112 0.000 0.750 188 E HN 0.242 nan 8.360 nan 0.000 0.477 189 K N 1.295 121.806 120.400 0.184 0.000 2.444 189 K HA 0.043 4.362 4.320 -0.001 0.000 0.193 189 K C 0.229 176.920 176.600 0.152 0.000 1.024 189 K CA 0.077 56.446 56.287 0.137 0.000 1.077 189 K CB -0.119 32.430 32.500 0.081 0.000 0.833 189 K HN 0.148 nan 8.250 nan 0.000 0.517 190 D N 2.363 122.881 120.400 0.197 0.000 2.363 190 D HA -0.043 4.597 4.640 -0.001 0.000 0.263 190 D C 1.192 177.585 176.300 0.156 0.000 1.258 190 D CA 0.041 54.111 54.000 0.118 0.000 0.907 190 D CB 0.730 41.542 40.800 0.019 0.000 1.107 190 D HN 0.190 nan 8.370 nan 0.000 0.495 191 R N 3.076 123.635 120.500 0.098 0.000 2.235 191 R HA 0.002 4.342 4.340 -0.001 0.000 0.213 191 R C 0.354 176.699 176.300 0.075 0.000 1.059 191 R CA 0.606 56.767 56.100 0.101 0.000 0.997 191 R CB 0.078 30.417 30.300 0.065 0.000 0.884 191 R HN 0.187 nan 8.270 nan 0.000 0.462 192 N N 0.927 119.636 118.700 0.015 0.000 2.250 192 N HA 0.131 4.871 4.740 -0.001 0.000 0.190 192 N C -0.035 175.403 175.510 -0.119 0.000 1.116 192 N CA 0.496 53.530 53.050 -0.026 0.000 0.881 192 N CB 0.831 39.297 38.487 -0.036 0.000 1.006 192 N HN 0.262 nan 8.380 nan 0.000 0.491 193 A N 1.358 124.016 122.820 -0.270 0.000 2.540 193 A HA -0.010 4.310 4.320 -0.001 0.000 0.239 193 A C 0.339 177.571 177.584 -0.586 0.000 1.061 193 A CA 0.176 51.836 52.037 -0.628 0.000 0.758 193 A CB 0.004 18.232 19.000 -1.286 0.000 0.991 193 A HN 0.183 nan 8.150 nan 0.000 0.502 194 E N 2.550 122.475 120.200 -0.458 0.000 1.892 194 E HA 0.071 4.420 4.350 -0.001 0.000 0.271 194 E C -0.305 176.104 176.600 -0.318 0.000 1.146 194 E CA -0.127 56.108 56.400 -0.274 0.000 1.096 194 E CB 0.081 29.611 29.700 -0.284 0.000 1.155 194 E HN 0.858 nan 8.360 nan 0.000 0.458 195 W N 1.782 123.073 121.300 -0.014 0.000 2.342 195 W HA -0.192 4.467 4.660 -0.001 0.000 0.297 195 W C 2.214 178.744 176.519 0.018 0.000 1.213 195 W CA 0.228 57.576 57.345 0.006 0.000 1.251 195 W CB -0.216 29.299 29.460 0.091 0.000 1.136 195 W HN 0.648 nan 8.180 nan 0.000 0.526 196 W N 1.556 123.006 121.300 0.249 0.000 2.350 196 W HA -0.142 4.517 4.660 -0.001 0.000 0.289 196 W C 1.189 177.763 176.519 0.092 0.000 1.215 196 W CA 1.218 58.669 57.345 0.176 0.000 1.236 196 W CB -1.187 28.375 29.460 0.170 0.000 1.130 196 W HN -0.003 nan 8.180 nan 0.000 0.541 197 K N 0.864 120.731 120.400 -0.888 0.000 2.097 197 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 197 K C 2.338 178.650 176.600 -0.481 0.000 1.050 197 K CA 1.564 57.278 56.287 -0.955 0.000 0.938 197 K CB -0.374 31.491 32.500 -1.058 0.000 0.718 197 K HN 0.213 nan 8.250 nan 0.000 0.442 198 L N 0.526 121.509 121.223 -0.399 0.000 2.027 198 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 198 L C 2.640 179.240 176.870 -0.449 0.000 1.074 198 L CA 1.127 55.623 54.840 -0.572 0.000 0.745 198 L CB -0.659 41.096 42.059 -0.507 0.000 0.898 198 L HN 0.204 nan 8.230 nan 0.000 0.433 199 A N 0.036 122.851 122.820 -0.009 0.000 1.908 199 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 199 A C 1.971 179.669 177.584 0.191 0.000 1.181 199 A CA 2.250 54.425 52.037 0.231 0.000 0.627 199 A CB -0.698 18.488 19.000 0.311 0.000 0.818 199 A HN 0.462 nan 8.150 nan 0.000 0.445 200 D N -0.098 120.382 120.400 0.134 0.000 2.104 200 D HA -0.081 4.558 4.640 -0.001 0.000 0.194 200 D C 2.051 178.391 176.300 0.067 0.000 0.994 200 D CA 1.857 55.947 54.000 0.149 0.000 0.830 200 D CB -0.340 40.566 40.800 0.177 0.000 0.959 200 D HN 0.335 nan 8.370 nan 0.000 0.452 201 A N -0.218 122.552 122.820 -0.082 0.000 1.978 201 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 201 A C 1.611 179.227 177.584 0.054 0.000 1.170 201 A CA 1.058 53.028 52.037 -0.113 0.000 0.636 201 A CB -0.944 17.856 19.000 -0.334 0.000 0.810 201 A HN 0.435 nan 8.150 nan 0.000 0.448 202 W N -0.975 120.367 121.300 0.071 0.000 3.388 202 W HA 0.411 5.071 4.660 -0.001 0.000 0.324 202 W C 1.368 177.929 176.519 0.069 0.000 1.250 202 W CA 0.229 57.613 57.345 0.065 0.000 1.809 202 W CB -0.952 28.549 29.460 0.068 0.000 1.083 202 W HN 0.612 nan 8.180 nan 0.000 0.685 203 G N -0.241 108.717 108.800 0.264 0.000 2.144 203 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 203 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 203 G C 0.670 175.683 174.900 0.188 0.000 0.988 203 G CA -0.204 45.014 45.100 0.196 0.000 0.659 203 G HN 0.478 nan 8.290 nan 0.000 0.522 204 G N 0.021 108.952 108.800 0.218 0.000 2.582 204 G HA2 0.551 4.511 3.960 -0.001 0.000 0.232 204 G HA3 0.551 4.511 3.960 -0.001 0.000 0.232 204 G C 0.586 175.616 174.900 0.217 0.000 1.458 204 G CA 0.489 45.718 45.100 0.214 0.000 1.062 204 G HN 0.905 nan 8.290 nan 0.000 0.566 205 S N 0.088 115.940 115.700 0.254 0.000 2.549 205 S HA 0.343 4.812 4.470 -0.001 0.000 0.286 205 S C 0.939 175.712 174.600 0.289 0.000 1.314 205 S CA 0.024 58.392 58.200 0.279 0.000 1.062 205 S CB 0.695 64.114 63.200 0.366 0.000 0.865 205 S HN 0.904 nan 8.310 nan 0.000 0.498 206 T N 0.377 115.067 114.554 0.227 0.000 2.816 206 T HA 0.323 4.672 4.350 -0.001 0.000 0.282 206 T C 1.158 175.931 174.700 0.122 0.000 0.993 206 T CA -0.750 61.482 62.100 0.220 0.000 0.994 206 T CB 0.637 69.597 68.868 0.153 0.000 1.025 206 T HN 0.548 nan 8.240 nan 0.000 0.529 207 K N 0.667 121.133 120.400 0.109 0.000 2.063 207 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 207 K C 2.416 178.921 176.600 -0.159 0.000 1.048 207 K CA 1.779 57.941 56.287 -0.208 0.000 0.928 207 K CB -1.147 31.321 32.500 -0.054 0.000 0.713 207 K HN 0.795 nan 8.250 nan 0.000 0.442 208 G N 0.901 109.678 108.800 -0.038 0.000 2.440 208 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 208 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 208 G C 1.038 175.926 174.900 -0.020 0.000 1.154 208 G CA 1.262 46.347 45.100 -0.025 0.000 0.767 208 G HN 0.347 nan 8.290 nan 0.000 0.552 209 D N 0.725 121.145 120.400 0.034 0.000 2.092 209 D HA -0.096 4.543 4.640 -0.001 0.000 0.193 209 D C 2.581 178.840 176.300 -0.069 0.000 0.994 209 D CA 0.715 54.786 54.000 0.118 0.000 0.828 209 D CB -0.292 40.666 40.800 0.264 0.000 0.963 209 D HN 0.381 nan 8.370 nan 0.000 0.450 210 I N 0.612 121.066 120.570 -0.193 0.000 2.226 210 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 210 I C 2.516 178.418 176.117 -0.358 0.000 1.100 210 I CA 0.614 61.658 61.300 -0.427 0.000 1.374 210 I CB -0.204 37.557 38.000 -0.399 0.000 1.057 210 I HN -0.122 nan 8.210 nan 0.000 0.413 211 V N 0.738 120.496 119.914 -0.259 0.000 2.343 211 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 211 V C 2.639 178.667 176.094 -0.111 0.000 1.051 211 V CA 2.013 64.205 62.300 -0.180 0.000 1.036 211 V CB -0.786 30.946 31.823 -0.151 0.000 0.654 211 V HN 0.411 nan 8.190 nan 0.000 0.451 212 R N 0.125 120.569 120.500 -0.093 0.000 2.083 212 R HA -0.147 4.193 4.340 -0.001 0.000 0.237 212 R C 2.362 178.641 176.300 -0.034 0.000 1.137 212 R CA 1.844 57.925 56.100 -0.031 0.000 0.951 212 R CB -0.762 29.555 30.300 0.027 0.000 0.851 212 R HN 0.542 nan 8.270 nan 0.000 0.434 213 G N 0.935 109.634 108.800 -0.169 0.000 2.421 213 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 213 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 213 G C 1.472 176.415 174.900 0.072 0.000 1.171 213 G CA 0.754 45.758 45.100 -0.161 0.000 0.775 213 G HN 0.239 nan 8.290 nan 0.000 0.543 214 L N 0.580 121.892 121.223 0.150 0.000 2.012 214 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 214 L C 2.750 179.705 176.870 0.142 0.000 1.073 214 L CA 1.145 56.124 54.840 0.232 0.000 0.748 214 L CB -0.456 41.648 42.059 0.076 0.000 0.891 214 L HN 0.152 nan 8.230 nan 0.000 0.431 215 N N -0.708 118.026 118.700 0.057 0.000 2.223 215 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 215 N C 1.805 177.344 175.510 0.048 0.000 1.016 215 N CA 1.792 54.868 53.050 0.043 0.000 0.863 215 N CB -0.349 38.147 38.487 0.015 0.000 0.983 215 N HN 0.352 nan 8.380 nan 0.000 0.429 216 T N 1.064 115.641 114.554 0.038 0.000 2.708 216 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 216 T C 2.034 176.753 174.700 0.032 0.000 1.037 216 T CA 1.387 63.498 62.100 0.019 0.000 1.146 216 T CB -0.324 68.539 68.868 -0.008 0.000 0.865 216 T HN 0.318 nan 8.240 nan 0.000 0.435 217 A N 1.308 124.163 122.820 0.058 0.000 1.902 217 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 217 A C 2.256 179.919 177.584 0.132 0.000 1.181 217 A CA 1.319 53.424 52.037 0.112 0.000 0.623 217 A CB -0.871 18.297 19.000 0.280 0.000 0.818 217 A HN 0.383 nan 8.150 nan 0.000 0.443 218 L N 0.164 121.467 121.223 0.133 0.000 2.017 218 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 218 L C 2.440 179.366 176.870 0.093 0.000 1.073 218 L CA 2.373 57.281 54.840 0.113 0.000 0.745 218 L CB -1.183 40.932 42.059 0.094 0.000 0.894 218 L HN 0.316 nan 8.230 nan 0.000 0.432 219 G N -1.177 107.668 108.800 0.075 0.000 2.446 219 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 219 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 219 G C 1.519 176.476 174.900 0.095 0.000 1.168 219 G CA 0.645 45.787 45.100 0.070 0.000 0.771 219 G HN 0.602 nan 8.290 nan 0.000 0.551 220 G N 0.349 109.200 108.800 0.084 0.000 2.418 220 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.217 220 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.217 220 G C 1.667 176.663 174.900 0.160 0.000 1.158 220 G CA 1.026 46.188 45.100 0.104 0.000 0.771 220 G HN 0.378 nan 8.290 nan 0.000 0.545 221 E N 0.566 120.853 120.200 0.144 0.000 2.072 221 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 221 E C 2.712 179.379 176.600 0.113 0.000 0.985 221 E CA 0.405 56.896 56.400 0.152 0.000 0.801 221 E CB -0.224 29.583 29.700 0.179 0.000 0.750 221 E HN 0.382 nan 8.360 nan 0.000 0.452 222 R N -0.164 120.396 120.500 0.101 0.000 2.096 222 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 222 R C 2.357 178.688 176.300 0.050 0.000 1.127 222 R CA 1.222 57.358 56.100 0.060 0.000 0.968 222 R CB -0.459 29.874 30.300 0.056 0.000 0.861 222 R HN 0.245 nan 8.270 nan 0.000 0.440 223 Y N 1.725 122.020 120.300 -0.009 0.000 2.145 223 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 223 Y C 2.650 178.522 175.900 -0.046 0.000 1.145 223 Y CA 1.977 60.061 58.100 -0.027 0.000 1.148 223 Y CB -0.271 38.182 38.460 -0.012 0.000 0.981 223 Y HN 0.071 nan 8.280 nan 0.000 0.507 224 S N 0.114 115.878 115.700 0.107 0.000 2.402 224 S HA -0.201 4.269 4.470 -0.001 0.000 0.229 224 S C 1.939 176.465 174.600 -0.124 0.000 1.021 224 S CA 1.199 59.404 58.200 0.008 0.000 0.974 224 S CB -1.078 62.204 63.200 0.137 0.000 0.800 224 S HN 0.467 nan 8.310 nan 0.000 0.484 225 L N 2.597 123.767 121.223 -0.089 0.000 1.989 225 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 225 L C 2.543 179.290 176.870 -0.206 0.000 1.071 225 L CA 2.320 57.089 54.840 -0.118 0.000 0.749 225 L CB -1.384 40.635 42.059 -0.067 0.000 0.890 225 L HN 0.312 nan 8.230 nan 0.000 0.431 226 E N -0.302 119.754 120.200 -0.240 0.000 2.118 226 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 226 E C 2.332 178.664 176.600 -0.447 0.000 0.992 226 E CA 1.028 57.251 56.400 -0.296 0.000 0.804 226 E CB -1.112 28.423 29.700 -0.275 0.000 0.741 226 E HN 0.788 nan 8.360 nan 0.000 0.458 227 A N 0.636 123.093 122.820 -0.606 0.000 1.858 227 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 227 A C 2.359 179.242 177.584 -1.167 0.000 1.190 227 A CA 1.556 53.053 52.037 -0.901 0.000 0.617 227 A CB -0.677 17.875 19.000 -0.747 0.000 0.827 227 A HN 0.395 nan 8.150 nan 0.000 0.443 228 L N -0.645 120.194 121.223 -0.641 0.000 2.079 228 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 228 L C 2.633 179.303 176.870 -0.333 0.000 1.081 228 L CA 1.788 56.387 54.840 -0.402 0.000 0.752 228 L CB -0.556 41.399 42.059 -0.174 0.000 0.896 228 L HN 0.506 nan 8.230 nan 0.000 0.433 229 E N -0.565 119.459 120.200 -0.294 0.000 2.110 229 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 229 E C 2.355 178.834 176.600 -0.202 0.000 0.988 229 E CA 1.360 57.644 56.400 -0.193 0.000 0.804 229 E CB 0.061 29.663 29.700 -0.162 0.000 0.745 229 E HN 0.265 nan 8.360 nan 0.000 0.458 230 K N -0.162 120.042 120.400 -0.325 0.000 2.057 230 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 230 K C 1.987 178.484 176.600 -0.173 0.000 1.050 230 K CA 1.213 57.340 56.287 -0.266 0.000 0.935 230 K CB -0.658 31.641 32.500 -0.335 0.000 0.715 230 K HN 0.298 nan 8.250 nan 0.000 0.439 231 Y N 0.975 121.141 120.300 -0.223 0.000 2.145 231 Y HA -0.137 4.413 4.550 -0.001 0.000 0.286 231 Y C 2.854 178.685 175.900 -0.115 0.000 1.145 231 Y CA 1.124 59.051 58.100 -0.287 0.000 1.148 231 Y CB -1.511 36.512 38.460 -0.728 0.000 0.981 231 Y HN 0.165 nan 8.280 nan 0.000 0.507 232 T N -0.270 114.333 114.554 0.083 0.000 2.759 232 T HA -0.228 4.121 4.350 -0.001 0.000 0.269 232 T C 2.194 176.975 174.700 0.135 0.000 1.042 232 T CA 1.995 64.231 62.100 0.228 0.000 1.140 232 T CB -0.281 68.691 68.868 0.174 0.000 0.864 232 T HN 0.559 nan 8.240 nan 0.000 0.455 233 E N 1.368 121.602 120.200 0.057 0.000 2.051 233 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 233 E C 1.931 178.564 176.600 0.054 0.000 0.991 233 E CA 1.513 57.934 56.400 0.036 0.000 0.799 233 E CB -0.596 29.103 29.700 -0.003 0.000 0.748 233 E HN 0.698 nan 8.360 nan 0.000 0.449 234 K N -0.036 120.405 120.400 0.069 0.000 2.444 234 K HA 0.150 4.470 4.320 -0.001 0.000 0.193 234 K C 0.380 177.045 176.600 0.107 0.000 1.024 234 K CA 0.128 56.461 56.287 0.076 0.000 1.077 234 K CB 0.488 33.032 32.500 0.072 0.000 0.833 234 K HN 0.253 nan 8.250 nan 0.000 0.517 235 E N 1.188 121.479 120.200 0.153 0.000 2.200 235 E HA 0.035 4.385 4.350 -0.001 0.000 0.283 235 E C 0.599 177.262 176.600 0.104 0.000 1.015 235 E CA -0.298 56.208 56.400 0.177 0.000 0.819 235 E CB 1.094 30.989 29.700 0.326 0.000 1.081 235 E HN 0.083 nan 8.360 nan 0.000 0.397 236 S N 2.508 118.251 115.700 0.071 0.000 2.486 236 S HA 0.014 4.484 4.470 -0.001 0.000 0.220 236 S C 0.654 175.268 174.600 0.023 0.000 1.011 236 S CA -0.159 58.066 58.200 0.041 0.000 0.921 236 S CB 0.020 63.240 63.200 0.032 0.000 0.785 236 S HN 0.579 nan 8.310 nan 0.000 0.517 237 D N 1.843 122.254 120.400 0.017 0.000 2.401 237 D HA 0.104 4.744 4.640 -0.001 0.000 0.254 237 D C 1.225 177.504 176.300 -0.035 0.000 1.192 237 D CA 0.019 54.010 54.000 -0.014 0.000 0.885 237 D CB 1.580 42.363 40.800 -0.028 0.000 1.147 237 D HN 0.037 nan 8.370 nan 0.000 0.478 238 V N 4.614 124.510 119.914 -0.031 0.000 2.295 238 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 238 V C 2.402 178.458 176.094 -0.063 0.000 1.049 238 V CA 1.902 64.181 62.300 -0.035 0.000 1.024 238 V CB -0.479 31.331 31.823 -0.022 0.000 0.648 238 V HN 0.679 nan 8.190 nan 0.000 0.447 239 E N -0.103 120.053 120.200 -0.073 0.000 2.106 239 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 239 E C 2.211 178.708 176.600 -0.172 0.000 0.984 239 E CA 1.204 57.549 56.400 -0.092 0.000 0.806 239 E CB -0.165 29.493 29.700 -0.070 0.000 0.750 239 E HN 0.574 nan 8.360 nan 0.000 0.458 240 A N 1.371 124.048 122.820 -0.238 0.000 1.872 240 A HA -0.162 4.158 4.320 -0.001 0.000 0.214 240 A C 2.091 179.234 177.584 -0.735 0.000 1.187 240 A CA 1.535 53.265 52.037 -0.513 0.000 0.614 240 A CB -0.423 18.315 19.000 -0.435 0.000 0.826 240 A HN 0.168 nan 8.150 nan 0.000 0.442 241 K N -0.170 120.032 120.400 -0.331 0.000 2.063 241 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 241 K C 2.089 178.639 176.600 -0.085 0.000 1.048 241 K CA 1.372 57.596 56.287 -0.105 0.000 0.928 241 K CB -0.331 32.177 32.500 0.014 0.000 0.713 241 K HN 0.371 nan 8.250 nan 0.000 0.442 242 A N 1.022 123.779 122.820 -0.106 0.000 1.933 242 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 242 A C 1.999 179.544 177.584 -0.065 0.000 1.175 242 A CA 1.286 53.288 52.037 -0.059 0.000 0.628 242 A CB -0.542 18.429 19.000 -0.048 0.000 0.814 242 A HN 0.388 nan 8.150 nan 0.000 0.444 243 L N -1.181 119.948 121.223 -0.158 0.000 2.027 243 L HA -0.047 4.292 4.340 -0.001 0.000 0.206 243 L C 2.119 178.968 176.870 -0.035 0.000 1.074 243 L CA 1.896 56.667 54.840 -0.116 0.000 0.745 243 L CB -0.962 40.982 42.059 -0.191 0.000 0.898 243 L HN 0.336 nan 8.230 nan 0.000 0.433 244 F N 0.136 120.072 119.950 -0.022 0.000 2.134 244 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 244 F C 2.646 178.408 175.800 -0.062 0.000 1.097 244 F CA 1.363 59.342 58.000 -0.034 0.000 1.264 244 F CB -1.400 37.615 39.000 0.026 0.000 1.001 244 F HN 0.232 nan 8.300 nan 0.000 0.479 245 Q N 0.047 119.929 119.800 0.137 0.000 2.096 245 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 245 Q C 1.290 177.292 176.000 0.003 0.000 0.982 245 Q CA 1.167 57.002 55.803 0.053 0.000 0.850 245 Q CB -0.236 28.525 28.738 0.038 0.000 0.901 245 Q HN 0.476 nan 8.270 nan 0.000 0.422 249 T N 1.592 116.096 114.554 -0.084 0.000 2.652 249 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 249 T C 1.514 176.148 174.700 -0.111 0.000 1.039 249 T CA 2.336 64.393 62.100 -0.072 0.000 1.153 249 T CB -0.506 68.342 68.868 -0.034 0.000 0.863 249 T HN 0.357 nan 8.240 nan 0.000 0.428 250 N N 0.606 119.226 118.700 -0.134 0.000 2.061 250 N HA -0.190 4.549 4.740 -0.001 0.000 0.193 250 N C 1.773 176.999 175.510 -0.474 0.000 1.030 250 N CA 1.163 54.078 53.050 -0.225 0.000 0.856 250 N CB 0.009 38.428 38.487 -0.113 0.000 1.023 250 N HN 0.202 nan 8.380 nan 0.000 0.424 251 K N 0.821 121.034 120.400 -0.312 0.000 2.097 251 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 251 K C 2.057 178.596 176.600 -0.102 0.000 1.049 251 K CA 0.936 57.118 56.287 -0.175 0.000 0.933 251 K CB -0.404 32.063 32.500 -0.056 0.000 0.717 251 K HN 0.412 nan 8.250 nan 0.000 0.442 252 Q N 0.483 120.214 119.800 -0.115 0.000 2.124 252 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 252 Q C 2.061 177.980 176.000 -0.135 0.000 0.977 252 Q CA 1.049 56.797 55.803 -0.093 0.000 0.850 252 Q CB -0.119 28.568 28.738 -0.084 0.000 0.901 252 Q HN 0.183 nan 8.270 nan 0.000 0.429 253 R N 0.063 120.448 120.500 -0.192 0.000 2.081 253 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 253 R C 2.013 178.101 176.300 -0.353 0.000 1.131 253 R CA 1.257 57.160 56.100 -0.328 0.000 0.960 253 R CB -1.099 29.068 30.300 -0.221 0.000 0.856 253 R HN 0.608 nan 8.270 nan 0.000 0.436 254 H N 0.151 119.187 119.070 -0.057 0.000 2.319 254 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 254 H C 2.206 177.568 175.328 0.057 0.000 1.092 254 H CA 1.278 57.398 56.048 0.121 0.000 1.302 254 H CB -0.093 29.765 29.762 0.160 0.000 1.373 254 H HN 0.068 nan 8.280 nan 0.000 0.497 255 I N 0.364 121.012 120.570 0.129 0.000 2.208 255 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 255 I C 2.825 178.950 176.117 0.014 0.000 1.097 255 I CA 1.432 62.775 61.300 0.071 0.000 1.363 255 I CB -0.250 37.772 38.000 0.036 0.000 1.051 255 I HN 0.251 nan 8.210 nan 0.000 0.413 256 E N 0.579 120.722 120.200 -0.095 0.000 2.058 256 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 256 E C 2.138 178.706 176.600 -0.054 0.000 0.997 256 E CA 1.803 58.123 56.400 -0.134 0.000 0.801 256 E CB -0.713 28.827 29.700 -0.266 0.000 0.746 256 E HN 0.602 nan 8.360 nan 0.000 0.450 257 Y N 0.698 121.049 120.300 0.084 0.000 2.128 257 Y HA -0.050 4.499 4.550 -0.001 0.000 0.284 257 Y C 2.507 178.453 175.900 0.076 0.000 1.154 257 Y CA 1.503 59.645 58.100 0.070 0.000 1.149 257 Y CB -0.906 37.590 38.460 0.059 0.000 0.976 257 Y HN 0.176 nan 8.280 nan 0.000 0.505 258 L N -0.286 121.072 121.223 0.226 0.000 2.017 258 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 258 L C 2.346 179.293 176.870 0.127 0.000 1.073 258 L CA 1.604 56.544 54.840 0.168 0.000 0.745 258 L CB -0.559 41.594 42.059 0.157 0.000 0.894 258 L HN 0.237 nan 8.230 nan 0.000 0.432 259 E N -0.563 119.692 120.200 0.092 0.000 2.072 259 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 259 E C 2.127 178.762 176.600 0.058 0.000 0.985 259 E CA 1.715 58.147 56.400 0.054 0.000 0.801 259 E CB -0.138 29.581 29.700 0.032 0.000 0.750 259 E HN 0.456 nan 8.360 nan 0.000 0.452 260 T N 0.464 115.073 114.554 0.093 0.000 2.746 260 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 260 T C 1.589 176.372 174.700 0.137 0.000 1.039 260 T CA 1.177 63.341 62.100 0.106 0.000 1.142 260 T CB -0.367 68.582 68.868 0.135 0.000 0.866 260 T HN 0.224 nan 8.240 nan 0.000 0.444 261 Y N 1.523 121.835 120.300 0.020 0.000 2.220 261 Y HA 0.078 4.628 4.550 -0.001 0.000 0.291 261 Y C 2.032 177.904 175.900 -0.047 0.000 1.129 261 Y CA 0.540 58.628 58.100 -0.020 0.000 1.161 261 Y CB -0.636 37.793 38.460 -0.052 0.000 0.997 261 Y HN 0.103 nan 8.280 nan 0.000 0.522 262 L N -0.813 120.343 121.223 -0.112 0.000 2.043 262 L HA -0.333 4.007 4.340 -0.001 0.000 0.212 262 L C 2.276 179.049 176.870 -0.162 0.000 1.075 262 L CA 2.134 56.869 54.840 -0.174 0.000 0.752 262 L CB -0.949 41.069 42.059 -0.069 0.000 0.891 262 L HN 0.210 nan 8.230 nan 0.000 0.432 263 T N -1.248 113.256 114.554 -0.084 0.000 2.746 263 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 263 T C 1.946 176.600 174.700 -0.075 0.000 1.039 263 T CA 1.459 63.525 62.100 -0.057 0.000 1.142 263 T CB -0.261 68.599 68.868 -0.014 0.000 0.866 263 T HN 0.292 nan 8.240 nan 0.000 0.444 264 R N 0.848 121.290 120.500 -0.096 0.000 2.096 264 R HA 0.019 4.359 4.340 -0.001 0.000 0.235 264 R C 1.840 178.051 176.300 -0.147 0.000 1.127 264 R CA 1.116 57.165 56.100 -0.086 0.000 0.968 264 R CB -0.403 29.885 30.300 -0.020 0.000 0.861 264 R HN 0.370 nan 8.270 nan 0.000 0.440 265 L N -0.118 120.922 121.223 -0.306 0.000 2.650 265 L HA 0.182 4.522 4.340 -0.001 0.000 0.235 265 L C 1.073 177.857 176.870 -0.144 0.000 1.149 265 L CA 0.571 55.244 54.840 -0.278 0.000 0.887 265 L CB 0.202 41.955 42.059 -0.510 0.000 1.021 265 L HN 0.658 nan 8.230 nan 0.000 0.441 266 G N -0.810 107.930 108.800 -0.099 0.000 2.157 266 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.239 266 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.239 266 G C 0.175 175.042 174.900 -0.056 0.000 0.982 266 G CA -0.318 44.749 45.100 -0.055 0.000 0.650 266 G HN 0.303 nan 8.290 nan 0.000 0.527 267 E N -0.281 119.872 120.200 -0.079 0.000 2.314 267 E HA 0.652 5.002 4.350 -0.001 0.000 0.262 267 E C -0.120 176.454 176.600 -0.043 0.000 1.093 267 E CA -0.384 55.980 56.400 -0.061 0.000 0.908 267 E CB 0.947 30.601 29.700 -0.076 0.000 1.091 267 E HN 0.050 nan 8.360 nan 0.000 0.425 268 K N 1.365 121.747 120.400 -0.029 0.000 2.687 268 K HA 0.289 4.608 4.320 -0.001 0.000 0.197 268 K C -2.148 174.444 176.600 -0.014 0.000 1.049 268 K CA -2.085 54.191 56.287 -0.018 0.000 1.030 268 K CB 1.042 33.534 32.500 -0.014 0.000 1.261 268 K HN 0.086 nan 8.250 nan 0.000 0.565 269 P HA -0.235 nan 4.420 nan 0.000 0.217 269 P C 0.975 178.273 177.300 -0.002 0.000 1.151 269 P CA 1.320 64.417 63.100 -0.005 0.000 0.849 269 P CB 0.319 32.020 31.700 0.001 0.000 0.787 270 S N -1.377 114.321 115.700 -0.003 0.000 2.507 270 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 270 S C 1.764 176.362 174.600 -0.003 0.000 0.988 270 S CA 0.721 58.919 58.200 -0.003 0.000 0.944 270 S CB -1.402 61.796 63.200 -0.003 0.000 0.762 270 S HN 0.110 nan 8.310 nan 0.000 0.526 271 L N 0.963 122.184 121.223 -0.004 0.000 2.313 271 L HA 0.146 4.486 4.340 -0.001 0.000 0.214 271 L C 0.849 177.718 176.870 -0.003 0.000 1.119 271 L CA 0.219 55.056 54.840 -0.004 0.000 0.809 271 L CB -0.395 41.661 42.059 -0.005 0.000 0.933 271 L HN 0.216 nan 8.230 nan 0.000 0.449 272 S N 0.026 115.725 115.700 -0.002 0.000 2.578 272 S HA 0.609 5.079 4.470 -0.001 0.000 0.283 272 S C 0.164 174.765 174.600 0.001 0.000 1.195 272 S CA -0.803 57.397 58.200 -0.000 0.000 1.050 272 S CB 1.826 65.026 63.200 0.000 0.000 1.012 272 S HN 0.205 nan 8.310 nan 0.000 0.511 273 A N 3.202 126.024 122.820 0.002 0.000 2.340 273 A HA 0.563 4.883 4.320 -0.001 0.000 0.268 273 A C 0.345 177.934 177.584 0.007 0.000 1.100 273 A CA -0.736 51.303 52.037 0.003 0.000 0.803 273 A CB 0.100 19.101 19.000 0.002 0.000 1.043 273 A HN 0.905 nan 8.150 nan 0.000 0.488 291 D N 0.184 120.616 120.400 0.054 0.000 2.097 291 D HA 0.044 4.684 4.640 -0.001 0.000 0.197 291 D C 2.040 178.392 176.300 0.086 0.000 0.984 291 D CA 0.911 54.954 54.000 0.072 0.000 0.826 291 D CB -0.137 40.695 40.800 0.053 0.000 0.973 291 D HN 0.536 nan 8.370 nan 0.000 0.460 292 I N 0.376 120.992 120.570 0.076 0.000 2.361 292 I HA -0.248 3.922 4.170 -0.001 0.000 0.251 292 I C 2.867 179.054 176.117 0.116 0.000 1.133 292 I CA 1.167 62.537 61.300 0.117 0.000 1.413 292 I CB -1.199 36.865 38.000 0.106 0.000 1.073 292 I HN 0.155 nan 8.210 nan 0.000 0.424 293 Y N 0.012 120.352 120.300 0.066 0.000 2.207 293 Y HA -0.283 4.267 4.550 -0.001 0.000 0.287 293 Y C 2.491 178.354 175.900 -0.062 0.000 1.156 293 Y CA 2.084 60.196 58.100 0.019 0.000 1.182 293 Y CB -1.025 37.447 38.460 0.020 0.000 0.979 293 Y HN 0.253 nan 8.280 nan 0.000 0.521 294 Q N -0.423 119.338 119.800 -0.064 0.000 2.119 294 Q HA -0.098 4.241 4.340 -0.001 0.000 0.201 294 Q C 2.381 178.201 176.000 -0.300 0.000 0.972 294 Q CA 1.527 57.164 55.803 -0.277 0.000 0.847 294 Q CB -0.262 28.429 28.738 -0.079 0.000 0.903 294 Q HN 0.857 nan 8.270 nan 0.000 0.433 295 I N 0.318 120.927 120.570 0.065 0.000 2.179 295 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 295 I C 2.686 178.774 176.117 -0.047 0.000 1.088 295 I CA 1.029 62.415 61.300 0.143 0.000 1.357 295 I CB -0.257 37.858 38.000 0.193 0.000 1.051 295 I HN 0.128 nan 8.210 nan 0.000 0.409 296 R N 0.534 120.981 120.500 -0.089 0.000 2.091 296 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 296 R C 2.507 178.696 176.300 -0.184 0.000 1.136 296 R CA 1.950 57.937 56.100 -0.189 0.000 0.959 296 R CB -0.083 30.148 30.300 -0.115 0.000 0.856 296 R HN 0.260 nan 8.270 nan 0.000 0.437 297 S N 0.108 115.660 115.700 -0.248 0.000 2.355 297 S HA -0.113 4.356 4.470 -0.001 0.000 0.222 297 S C 1.986 176.431 174.600 -0.258 0.000 1.031 297 S CA 1.069 59.107 58.200 -0.270 0.000 0.993 297 S CB -0.234 62.715 63.200 -0.419 0.000 0.859 297 S HN 0.535 nan 8.310 nan 0.000 0.453 298 A N 1.454 123.998 122.820 -0.461 0.000 1.908 298 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 298 A C 2.094 179.668 177.584 -0.016 0.000 1.181 298 A CA 1.315 53.249 52.037 -0.171 0.000 0.627 298 A CB -0.731 18.192 19.000 -0.129 0.000 0.818 298 A HN 0.379 nan 8.150 nan 0.000 0.445 299 L N -0.065 121.127 121.223 -0.051 0.000 2.017 299 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 299 L C 2.583 179.438 176.870 -0.025 0.000 1.073 299 L CA 2.123 56.941 54.840 -0.038 0.000 0.745 299 L CB -1.379 40.610 42.059 -0.117 0.000 0.894 299 L HN 0.361 nan 8.230 nan 0.000 0.432 300 G N -1.289 107.489 108.800 -0.037 0.000 2.440 300 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 300 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 300 G C 1.264 176.191 174.900 0.046 0.000 1.154 300 G CA 0.881 45.979 45.100 -0.003 0.000 0.767 300 G HN 0.383 nan 8.290 nan 0.000 0.552 301 D N 0.189 120.640 120.400 0.086 0.000 2.117 301 D HA -0.057 4.582 4.640 -0.001 0.000 0.198 301 D C 2.302 178.670 176.300 0.113 0.000 0.982 301 D CA 0.339 54.426 54.000 0.145 0.000 0.828 301 D CB -0.140 40.786 40.800 0.210 0.000 0.967 301 D HN 0.353 nan 8.370 nan 0.000 0.464 302 I N 0.516 121.140 120.570 0.090 0.000 2.315 302 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 302 I C 2.137 178.288 176.117 0.057 0.000 1.117 302 I CA 1.020 62.371 61.300 0.084 0.000 1.404 302 I CB 0.121 38.175 38.000 0.091 0.000 1.071 302 I HN -0.049 nan 8.210 nan 0.000 0.419 303 Q N -0.510 119.314 119.800 0.040 0.000 2.119 303 Q HA -0.178 4.162 4.340 -0.001 0.000 0.201 303 Q C 2.036 178.059 176.000 0.039 0.000 0.972 303 Q CA 2.130 57.951 55.803 0.029 0.000 0.847 303 Q CB -0.165 28.582 28.738 0.014 0.000 0.903 303 Q HN 0.475 nan 8.270 nan 0.000 0.433 304 T N 0.173 114.752 114.554 0.041 0.000 2.708 304 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 304 T C 1.810 176.538 174.700 0.047 0.000 1.037 304 T CA 1.309 63.429 62.100 0.033 0.000 1.146 304 T CB -0.689 68.191 68.868 0.020 0.000 0.865 304 T HN 0.561 nan 8.240 nan 0.000 0.435 305 G N 1.379 110.219 108.800 0.068 0.000 2.446 305 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 305 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 305 G C 1.545 176.503 174.900 0.097 0.000 1.168 305 G CA 0.642 45.793 45.100 0.085 0.000 0.771 305 G HN 0.494 nan 8.290 nan 0.000 0.551 306 I N 1.269 121.888 120.570 0.082 0.000 2.208 306 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 306 I C 3.036 179.276 176.117 0.205 0.000 1.097 306 I CA 1.148 62.514 61.300 0.111 0.000 1.363 306 I CB -0.374 37.633 38.000 0.011 0.000 1.051 306 I HN 0.267 nan 8.210 nan 0.000 0.413 307 G N 0.169 109.041 108.800 0.120 0.000 2.404 307 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 307 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 307 G C 1.275 176.214 174.900 0.065 0.000 1.174 307 G CA 0.781 45.937 45.100 0.093 0.000 0.780 307 G HN 0.263 nan 8.290 nan 0.000 0.537 308 D N 0.697 121.125 120.400 0.046 0.000 2.097 308 D HA -0.069 4.570 4.640 -0.001 0.000 0.197 308 D C 2.591 178.888 176.300 -0.005 0.000 0.984 308 D CA 0.455 54.461 54.000 0.010 0.000 0.826 308 D CB -0.096 40.704 40.800 0.000 0.000 0.973 308 D HN 0.179 nan 8.370 nan 0.000 0.460 309 I N 1.038 121.636 120.570 0.047 0.000 2.286 309 I HA -0.084 4.086 4.170 -0.001 0.000 0.245 309 I C 2.554 178.705 176.117 0.057 0.000 1.104 309 I CA 0.951 62.277 61.300 0.042 0.000 1.397 309 I CB -1.563 36.526 38.000 0.149 0.000 1.072 309 I HN -0.026 nan 8.210 nan 0.000 0.417 310 G N 1.627 110.523 108.800 0.161 0.000 2.476 310 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 310 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 310 G C 1.494 176.362 174.900 -0.054 0.000 1.164 310 G CA 0.827 45.919 45.100 -0.013 0.000 0.768 310 G HN 0.327 nan 8.290 nan 0.000 0.560 311 N N 0.572 119.256 118.700 -0.027 0.000 2.104 311 N HA -0.064 4.675 4.740 -0.001 0.000 0.190 311 N C 2.282 177.731 175.510 -0.102 0.000 1.024 311 N CA 0.819 53.835 53.050 -0.057 0.000 0.853 311 N CB -0.455 38.001 38.487 -0.052 0.000 1.008 311 N HN 0.334 nan 8.380 nan 0.000 0.424 312 L N 0.111 121.234 121.223 -0.167 0.000 2.131 312 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 312 L C 2.220 179.038 176.870 -0.087 0.000 1.092 312 L CA 0.592 55.259 54.840 -0.288 0.000 0.759 312 L CB -0.472 41.059 42.059 -0.880 0.000 0.903 312 L HN 0.207 nan 8.230 nan 0.000 0.435 313 C N -0.071 119.233 119.300 0.007 0.000 2.410 313 C HA 0.001 4.460 4.460 -0.001 0.000 0.281 313 C C 1.693 176.773 174.990 0.150 0.000 1.318 313 C CA 0.395 59.513 59.018 0.166 0.000 1.776 313 C CB -1.383 26.387 27.740 0.050 0.000 1.942 313 C HN 0.527 nan 8.230 nan 0.000 0.508 317 T N -2.807 111.939 114.554 0.320 0.000 3.273 317 T HA 0.195 4.545 4.350 -0.001 0.000 0.254 317 T C -0.525 174.368 174.700 0.322 0.000 1.002 317 T CA -0.091 62.172 62.100 0.271 0.000 0.913 317 T CB -0.341 68.679 68.868 0.254 0.000 1.056 317 T HN 0.443 nan 8.240 nan 0.000 0.576 318 D N 2.042 122.634 120.400 0.320 0.000 2.381 318 D HA 0.321 4.961 4.640 -0.001 0.000 0.235 318 D C -1.520 174.902 176.300 0.204 0.000 1.068 318 D CA -2.688 51.503 54.000 0.318 0.000 0.832 318 D CB 2.316 43.249 40.800 0.221 0.000 1.101 318 D HN -0.047 nan 8.370 nan 0.000 0.515 319 P HA -0.067 nan 4.420 nan 0.000 0.223 319 P C 1.582 178.875 177.300 -0.011 0.000 1.151 319 P CA 0.688 63.843 63.100 0.092 0.000 0.787 319 P CB 0.634 32.393 31.700 0.098 0.000 0.788 320 I N 0.123 120.659 120.570 -0.058 0.000 2.235 320 I HA -0.147 4.023 4.170 -0.001 0.000 0.241 320 I C 2.645 178.445 176.117 -0.529 0.000 1.085 320 I CA 1.238 62.333 61.300 -0.342 0.000 1.378 320 I CB -1.012 36.655 38.000 -0.555 0.000 1.076 320 I HN -0.109 nan 8.210 nan 0.000 0.415 321 A N 0.738 123.287 122.820 -0.452 0.000 1.892 321 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 321 A C 2.387 179.518 177.584 -0.755 0.000 1.188 321 A CA 2.702 54.382 52.037 -0.595 0.000 0.631 321 A CB -1.263 17.561 19.000 -0.293 0.000 0.822 321 A HN 0.409 nan 8.150 nan 0.000 0.447 322 T N 0.363 114.787 114.554 -0.217 0.000 2.684 322 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 322 T C 2.209 176.871 174.700 -0.064 0.000 1.036 322 T CA 1.855 63.971 62.100 0.027 0.000 1.148 322 T CB -0.547 68.394 68.868 0.122 0.000 0.863 322 T HN 0.648 nan 8.240 nan 0.000 0.436 323 A N 0.967 123.701 122.820 -0.143 0.000 1.940 323 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 323 A C 2.295 179.772 177.584 -0.178 0.000 1.176 323 A CA 1.288 53.243 52.037 -0.135 0.000 0.631 323 A CB -0.784 18.125 19.000 -0.151 0.000 0.814 323 A HN 0.550 nan 8.150 nan 0.000 0.446 324 I N -1.521 118.860 120.570 -0.315 0.000 2.179 324 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 324 I C 2.211 178.254 176.117 -0.124 0.000 1.088 324 I CA 1.272 62.399 61.300 -0.289 0.000 1.357 324 I CB -0.499 37.271 38.000 -0.383 0.000 1.051 324 I HN 0.285 nan 8.210 nan 0.000 0.409 325 F N 1.427 121.373 119.950 -0.007 0.000 2.126 325 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 325 F C 2.444 178.274 175.800 0.051 0.000 1.096 325 F CA 1.252 59.269 58.000 0.029 0.000 1.255 325 F CB -1.091 37.946 39.000 0.061 0.000 0.997 325 F HN -0.051 nan 8.300 nan 0.000 0.479 326 K N -0.233 120.286 120.400 0.198 0.000 2.097 326 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 326 K C 2.020 178.708 176.600 0.147 0.000 1.050 326 K CA 1.375 57.755 56.287 0.154 0.000 0.938 326 K CB -0.185 32.362 32.500 0.077 0.000 0.718 326 K HN 0.073 nan 8.250 nan 0.000 0.442 327 E N 1.271 121.507 120.200 0.059 0.000 2.072 327 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 327 E C 1.679 178.301 176.600 0.036 0.000 0.985 327 E CA 1.022 57.442 56.400 0.034 0.000 0.801 327 E CB -0.061 29.610 29.700 -0.049 0.000 0.750 327 E HN 0.200 nan 8.360 nan 0.000 0.452 328 I N -0.149 120.382 120.570 -0.066 0.000 2.127 328 I HA -0.298 3.871 4.170 -0.001 0.000 0.241 328 I C 2.125 178.252 176.117 0.017 0.000 1.075 328 I CA 1.510 62.636 61.300 -0.291 0.000 1.334 328 I CB -0.469 37.379 38.000 -0.252 0.000 1.040 328 I HN 0.210 nan 8.210 nan 0.000 0.405 329 Y N 1.934 122.246 120.300 0.020 0.000 2.053 329 Y HA -0.385 4.164 4.550 -0.001 0.000 0.277 329 Y C 2.749 178.685 175.900 0.061 0.000 1.159 329 Y CA 2.213 60.346 58.100 0.056 0.000 1.125 329 Y CB -0.244 38.254 38.460 0.063 0.000 0.969 329 Y HN -0.022 nan 8.280 nan 0.000 0.492 330 K N -0.064 120.419 120.400 0.140 0.000 2.044 330 K HA -0.260 4.059 4.320 -0.001 0.000 0.210 330 K C 1.642 178.233 176.600 -0.015 0.000 1.049 330 K CA 2.247 58.563 56.287 0.049 0.000 0.927 330 K CB -0.370 32.186 32.500 0.093 0.000 0.713 330 K HN 0.381 nan 8.250 nan 0.000 0.443 331 D N 0.736 121.182 120.400 0.077 0.000 2.117 331 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 331 D C 2.018 178.424 176.300 0.177 0.000 0.987 331 D CA 0.917 55.007 54.000 0.150 0.000 0.829 331 D CB -0.151 40.916 40.800 0.446 0.000 0.961 331 D HN 0.245 nan 8.370 nan 0.000 0.460 332 L N 0.229 121.533 121.223 0.135 0.000 2.017 332 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 332 L C 2.520 179.381 176.870 -0.015 0.000 1.073 332 L CA 0.666 55.568 54.840 0.104 0.000 0.745 332 L CB -0.474 41.600 42.059 0.025 0.000 0.894 332 L HN -0.039 nan 8.230 nan 0.000 0.432 333 V N -0.196 119.602 119.914 -0.194 0.000 2.295 333 V HA -0.327 3.792 4.120 -0.001 0.000 0.246 333 V C 2.794 178.828 176.094 -0.100 0.000 1.049 333 V CA 2.077 64.260 62.300 -0.196 0.000 1.024 333 V CB -0.629 31.009 31.823 -0.308 0.000 0.648 333 V HN 0.379 nan 8.190 nan 0.000 0.447 334 K N -0.921 119.405 120.400 -0.123 0.000 2.044 334 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 334 K C 2.044 178.532 176.600 -0.186 0.000 1.049 334 K CA 2.088 58.264 56.287 -0.186 0.000 0.927 334 K CB -0.811 31.507 32.500 -0.303 0.000 0.713 334 K HN 0.687 nan 8.250 nan 0.000 0.443 335 Y N 0.989 121.300 120.300 0.018 0.000 2.314 335 Y HA 0.074 4.624 4.550 -0.001 0.000 0.293 335 Y C 2.567 178.485 175.900 0.029 0.000 1.129 335 Y CA 1.574 59.695 58.100 0.035 0.000 1.201 335 Y CB -0.400 38.098 38.460 0.062 0.000 0.999 335 Y HN 0.442 nan 8.280 nan 0.000 0.541 336 E N -0.004 120.281 120.200 0.141 0.000 2.058 336 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 336 E C 1.971 178.605 176.600 0.057 0.000 0.997 336 E CA 1.422 57.868 56.400 0.077 0.000 0.801 336 E CB 0.114 29.828 29.700 0.024 0.000 0.746 336 E HN 0.384 nan 8.360 nan 0.000 0.450 337 Q N 0.273 120.091 119.800 0.029 0.000 2.084 337 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 337 Q C 2.217 178.240 176.000 0.039 0.000 0.978 337 Q CA 1.307 57.122 55.803 0.021 0.000 0.844 337 Q CB -0.319 28.415 28.738 -0.007 0.000 0.898 337 Q HN 0.329 nan 8.270 nan 0.000 0.426 338 R N 0.028 120.560 120.500 0.054 0.000 2.075 338 R HA -0.026 4.314 4.340 -0.001 0.000 0.232 338 R C 2.540 178.891 176.300 0.086 0.000 1.126 338 R CA 0.812 56.956 56.100 0.072 0.000 0.963 338 R CB -0.383 29.985 30.300 0.112 0.000 0.858 338 R HN 0.191 nan 8.270 nan 0.000 0.435 339 L N 0.061 121.353 121.223 0.114 0.000 2.046 339 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 339 L C 2.481 179.418 176.870 0.110 0.000 1.077 339 L CA 0.995 55.900 54.840 0.109 0.000 0.747 339 L CB -0.400 41.733 42.059 0.124 0.000 0.896 339 L HN 0.084 nan 8.230 nan 0.000 0.432 340 V N -1.319 118.652 119.914 0.096 0.000 2.453 340 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 340 V C 2.486 178.667 176.094 0.145 0.000 1.048 340 V CA 2.031 64.409 62.300 0.129 0.000 1.049 340 V CB 0.304 32.175 31.823 0.081 0.000 0.672 340 V HN 0.434 nan 8.190 nan 0.000 0.457 341 S N 0.084 115.835 115.700 0.086 0.000 2.368 341 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 341 S C 1.742 176.371 174.600 0.049 0.000 1.030 341 S CA 1.786 60.020 58.200 0.056 0.000 0.999 341 S CB -0.390 62.830 63.200 0.032 0.000 0.844 341 S HN 0.488 nan 8.310 nan 0.000 0.459 342 L N 0.702 121.959 121.223 0.057 0.000 2.027 342 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 342 L C 2.072 178.978 176.870 0.061 0.000 1.074 342 L CA 1.680 56.541 54.840 0.035 0.000 0.745 342 L CB -0.901 41.165 42.059 0.012 0.000 0.898 342 L HN 0.341 nan 8.230 nan 0.000 0.433 343 Y N 0.471 120.766 120.300 -0.008 0.000 2.114 343 Y HA -0.313 4.236 4.550 -0.001 0.000 0.282 343 Y C 2.683 178.580 175.900 -0.004 0.000 1.165 343 Y CA 2.057 60.155 58.100 -0.002 0.000 1.148 343 Y CB -0.247 38.216 38.460 0.006 0.000 0.972 343 Y HN 0.142 nan 8.280 nan 0.000 0.504 344 R N -0.853 119.620 120.500 -0.046 0.000 2.083 344 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 344 R C 2.187 178.406 176.300 -0.136 0.000 1.137 344 R CA 2.089 58.114 56.100 -0.125 0.000 0.951 344 R CB -0.824 29.472 30.300 -0.006 0.000 0.851 344 R HN 0.326 nan 8.270 nan 0.000 0.434 345 T N 0.937 115.445 114.554 -0.077 0.000 2.684 345 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 345 T C 1.835 176.480 174.700 -0.091 0.000 1.036 345 T CA 1.078 63.138 62.100 -0.067 0.000 1.148 345 T CB -0.093 68.751 68.868 -0.039 0.000 0.863 345 T HN 0.150 nan 8.240 nan 0.000 0.436 346 R N 0.992 121.427 120.500 -0.109 0.000 2.081 346 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 346 R C 2.694 178.898 176.300 -0.159 0.000 1.131 346 R CA 1.293 57.327 56.100 -0.110 0.000 0.960 346 R CB -1.513 28.738 30.300 -0.081 0.000 0.856 346 R HN 0.402 nan 8.270 nan 0.000 0.436 347 T N 1.935 116.322 114.554 -0.279 0.000 2.746 347 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 347 T C 1.498 176.102 174.700 -0.161 0.000 1.039 347 T CA 1.425 63.354 62.100 -0.286 0.000 1.142 347 T CB -0.194 68.392 68.868 -0.470 0.000 0.866 347 T HN 0.229 nan 8.240 nan 0.000 0.444 348 N N 1.616 120.235 118.700 -0.135 0.000 2.244 348 N HA 0.046 4.786 4.740 -0.001 0.000 0.183 348 N C 1.932 177.403 175.510 -0.065 0.000 1.016 348 N CA 1.084 54.083 53.050 -0.084 0.000 0.866 348 N CB -0.503 37.943 38.487 -0.068 0.000 0.980 348 N HN 0.436 nan 8.380 nan 0.000 0.430 349 A N 0.214 122.994 122.820 -0.066 0.000 2.119 349 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 349 A C 0.752 178.309 177.584 -0.045 0.000 1.153 349 A CA 0.494 52.502 52.037 -0.049 0.000 0.692 349 A CB -0.623 18.350 19.000 -0.045 0.000 0.799 349 A HN 0.177 nan 8.150 nan 0.000 0.458 350 T N 1.409 115.930 114.554 -0.055 0.000 2.784 350 T HA 0.334 4.683 4.350 -0.001 0.000 0.291 350 T C 0.106 174.786 174.700 -0.034 0.000 0.942 350 T CA -0.204 61.869 62.100 -0.044 0.000 1.161 350 T CB 0.784 69.621 68.868 -0.053 0.000 0.885 350 T HN 0.053 nan 8.240 nan 0.000 0.534 351 V N 4.441 124.340 119.914 -0.024 0.000 2.585 351 V HA 0.140 4.260 4.120 -0.001 0.000 0.296 351 V C 0.311 176.395 176.094 -0.017 0.000 1.035 351 V CA -0.043 62.245 62.300 -0.019 0.000 1.084 351 V CB 0.858 32.673 31.823 -0.014 0.000 0.953 351 V HN 0.741 nan 8.190 nan 0.000 0.483 352 Q N 5.032 124.823 119.800 -0.015 0.000 2.340 352 Q HA 0.557 4.897 4.340 -0.001 0.000 0.268 352 Q C -2.244 173.751 176.000 -0.009 0.000 1.031 352 Q CA -1.270 54.526 55.803 -0.012 0.000 0.804 352 Q CB 1.782 30.512 28.738 -0.013 0.000 1.286 352 Q HN 0.656 nan 8.270 nan 0.000 0.448 353 P HA 0.392 nan 4.420 nan 0.000 0.278 353 P C -2.607 174.689 177.300 -0.005 0.000 1.238 353 P CA -1.449 61.648 63.100 -0.005 0.000 0.794 353 P CB 0.169 31.866 31.700 -0.004 0.000 0.955 354 P HA 0.107 nan 4.420 nan 0.000 0.269 354 P C 0.030 177.328 177.300 -0.002 0.000 1.209 354 P CA 0.064 63.162 63.100 -0.004 0.000 0.776 354 P CB 0.398 32.097 31.700 -0.002 0.000 0.876 355 K N 3.351 123.750 120.400 -0.002 0.000 2.382 355 K HA 0.191 4.511 4.320 -0.001 0.000 0.275 355 K C -1.767 174.833 176.600 -0.000 0.000 1.009 355 K CA -0.984 55.302 56.287 -0.002 0.000 0.970 355 K CB -0.282 32.217 32.500 -0.002 0.000 0.934 355 K HN 0.473 nan 8.250 nan 0.000 0.479 356 P HA 0.136 nan 4.420 nan 0.000 0.278 356 P C -0.471 176.830 177.300 0.002 0.000 1.238 356 P CA -0.307 62.794 63.100 0.001 0.000 0.794 356 P CB 0.852 32.552 31.700 0.001 0.000 0.955 357 T N -1.707 112.849 114.554 0.003 0.000 2.926 357 T HA 0.758 5.107 4.350 -0.001 0.000 0.289 357 T C 0.050 174.752 174.700 0.003 0.000 1.054 357 T CA -0.536 61.566 62.100 0.003 0.000 1.015 357 T CB 1.474 70.344 68.868 0.004 0.000 1.167 357 T HN 0.635 nan 8.240 nan 0.000 0.526 358 T N -2.024 112.532 114.554 0.003 0.000 2.742 358 T HA 0.804 5.153 4.350 -0.001 0.000 0.282 358 T C 0.731 175.433 174.700 0.004 0.000 1.025 358 T CA -0.484 61.618 62.100 0.003 0.000 1.020 358 T CB 1.076 69.945 68.868 0.003 0.000 1.317 358 T HN 1.016 nan 8.240 nan 0.000 0.538 359 G N -0.295 108.507 108.800 0.004 0.000 2.516 359 G HA2 0.554 4.514 3.960 -0.001 0.000 0.276 359 G HA3 0.554 4.514 3.960 -0.001 0.000 0.276 359 G C 0.395 175.297 174.900 0.004 0.000 1.390 359 G CA -0.514 44.589 45.100 0.004 0.000 1.050 359 G HN 1.138 nan 8.290 nan 0.000 0.519 360 A N -1.660 121.163 122.820 0.004 0.000 2.475 360 A HA 0.624 4.944 4.320 -0.001 0.000 0.239 360 A C 1.237 178.823 177.584 0.003 0.000 1.087 360 A CA 1.193 53.232 52.037 0.003 0.000 0.779 360 A CB -0.710 18.292 19.000 0.003 0.000 1.036 360 A HN 2.779 nan 8.150 nan 0.000 0.506 361 A N 0.000 122.822 122.820 0.003 0.000 2.254 361 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 361 A CA 0.000 52.038 52.037 0.002 0.000 0.836 361 A CB 0.000 19.001 19.000 0.002 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486