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 3a36_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTVEPNLHSL ITSTTHKWIF VGGKGGVGKT TSSCSIAIQM ALSQPNKQFL DATA SEQUENCE LISTDPAHNL SDAFGEKFGK DARKVTGMNN LSCMEIDPSA ALKDMNDMAV DATA SEQUENCE SRANNNXXXX XXXXXXSLLQ GGALADLTGS IPGIDEALSF MEVMKHIKRQ DATA SEQUENCE EQDEGETFDT VIFDTAPTGH TLRFLQLPNT LSKLLEKFGX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDI SGKLNELKAN VETIRQQFTD PDLTTFVCVC ISEFLSLYET DATA SEQUENCE ERLIQELISY DMDVNSIIVN QLLFAENDQE HNCKRCQARW KMQKKYLDQI DATA SEQUENCE DELYEDFHVV KMPLCAGEIR GLNNLTKFSQ FLNKEYNPIT DGKVIYELED 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.879 176.870 0.014 0.000 1.165 3 L CA 0.000 54.850 54.840 0.017 0.000 0.813 3 L CB 0.000 42.072 42.059 0.021 0.000 0.961 4 T N 1.852 116.416 114.554 0.017 0.000 2.946 4 T HA 0.248 4.597 4.350 -0.000 0.000 0.311 4 T C 0.291 174.995 174.700 0.007 0.000 1.063 4 T CA 0.092 62.201 62.100 0.014 0.000 1.139 4 T CB 1.105 69.987 68.868 0.023 0.000 0.994 4 T HN 0.407 nan 8.240 nan 0.000 0.547 5 V N 5.062 124.963 119.914 -0.022 0.000 2.389 5 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 5 V C 0.832 176.908 176.094 -0.031 0.000 1.049 5 V CA -0.393 61.850 62.300 -0.095 0.000 0.932 5 V CB 0.405 32.090 31.823 -0.230 0.000 1.011 5 V HN 0.843 nan 8.190 nan 0.000 0.475 6 E N 7.574 127.817 120.200 0.071 0.000 2.608 6 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 6 E C -1.883 174.846 176.600 0.216 0.000 0.951 6 E CA -0.885 55.606 56.400 0.151 0.000 0.945 6 E CB 0.633 30.446 29.700 0.188 0.000 0.916 6 E HN 0.500 nan 8.360 nan 0.000 0.477 7 P HA 0.020 nan 4.420 nan 0.000 0.225 7 P C -1.500 175.906 177.300 0.176 0.000 1.768 7 P CA 0.118 63.322 63.100 0.174 0.000 0.943 7 P CB -0.320 31.465 31.700 0.141 0.000 1.936 8 N N -0.496 118.329 118.700 0.208 0.000 3.020 8 N HA 0.236 4.976 4.740 -0.000 0.000 0.248 8 N C -0.328 175.215 175.510 0.054 0.000 1.480 8 N CA -0.964 52.164 53.050 0.130 0.000 0.874 8 N CB 0.346 38.904 38.487 0.118 0.000 1.433 8 N HN -0.198 nan 8.380 nan 0.000 0.530 9 L N -0.001 121.213 121.223 -0.015 0.000 2.818 9 L HA 0.261 4.601 4.340 -0.000 0.000 0.243 9 L C 1.397 178.192 176.870 -0.125 0.000 1.185 9 L CA -0.141 54.619 54.840 -0.134 0.000 0.988 9 L CB -0.682 41.311 42.059 -0.111 0.000 1.292 9 L HN 0.741 nan 8.230 nan 0.000 0.519 10 H N 1.404 120.413 119.070 -0.103 0.000 2.321 10 H HA -0.259 4.297 4.556 -0.000 0.000 0.295 10 H C 2.360 177.636 175.328 -0.085 0.000 1.102 10 H CA 2.256 58.258 56.048 -0.077 0.000 1.266 10 H CB 0.142 29.883 29.762 -0.034 0.000 1.363 10 H HN 0.390 nan 8.280 nan 0.000 0.492 11 S N -0.265 115.256 115.700 -0.298 0.000 2.447 11 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 11 S C 2.290 176.730 174.600 -0.266 0.000 1.006 11 S CA 1.073 59.095 58.200 -0.297 0.000 0.957 11 S CB -0.478 62.659 63.200 -0.105 0.000 0.773 11 S HN 0.500 nan 8.310 nan 0.000 0.507 12 L N 0.609 121.657 121.223 -0.292 0.000 2.102 12 L HA 0.234 4.574 4.340 -0.000 0.000 0.202 12 L C 2.268 179.004 176.870 -0.224 0.000 1.076 12 L CA 1.167 55.831 54.840 -0.294 0.000 0.761 12 L CB -0.310 41.553 42.059 -0.325 0.000 0.921 12 L HN 0.303 nan 8.230 nan 0.000 0.444 13 I N -0.488 119.951 120.570 -0.218 0.000 2.700 13 I HA -0.254 3.916 4.170 -0.000 0.000 0.261 13 I C 1.916 177.933 176.117 -0.167 0.000 1.219 13 I CA 1.117 62.310 61.300 -0.179 0.000 1.463 13 I CB -0.177 37.729 38.000 -0.156 0.000 1.092 13 I HN 0.228 nan 8.210 nan 0.000 0.452 14 T N -1.079 113.337 114.554 -0.230 0.000 3.022 14 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 14 T C 0.889 175.538 174.700 -0.086 0.000 1.060 14 T CA 0.034 62.015 62.100 -0.198 0.000 1.013 14 T CB 0.108 68.713 68.868 -0.438 0.000 0.982 14 T HN 0.201 nan 8.240 nan 0.000 0.508 15 S N 2.038 117.706 115.700 -0.054 0.000 2.558 15 S HA 0.040 4.510 4.470 -0.000 0.000 0.291 15 S C 1.313 175.959 174.600 0.078 0.000 1.306 15 S CA 0.492 58.726 58.200 0.057 0.000 1.056 15 S CB 0.524 63.847 63.200 0.204 0.000 0.836 15 S HN 0.541 nan 8.310 nan 0.000 0.504 16 T N 0.681 115.272 114.554 0.061 0.000 3.132 16 T HA 0.210 4.559 4.350 -0.000 0.000 0.274 16 T C 1.014 175.721 174.700 0.013 0.000 1.011 16 T CA 0.210 62.330 62.100 0.034 0.000 0.899 16 T CB 0.304 69.181 68.868 0.015 0.000 1.089 16 T HN 0.553 nan 8.240 nan 0.000 0.543 17 T N 0.369 114.937 114.554 0.024 0.000 2.969 17 T HA 0.231 4.580 4.350 -0.000 0.000 0.250 17 T C -0.040 174.580 174.700 -0.133 0.000 1.021 17 T CA -0.053 62.010 62.100 -0.062 0.000 1.003 17 T CB -0.133 68.673 68.868 -0.103 0.000 1.040 17 T HN 0.549 nan 8.240 nan 0.000 0.492 18 H N 1.153 120.219 119.070 -0.008 0.000 2.610 18 H HA 0.430 4.985 4.556 -0.001 0.000 0.336 18 H C 0.954 176.223 175.328 -0.098 0.000 1.087 18 H CA 0.260 56.303 56.048 -0.008 0.000 1.405 18 H CB 1.272 31.040 29.762 0.009 0.000 1.460 18 H HN 0.131 nan 8.280 nan 0.000 0.538 19 K N 1.959 122.299 120.400 -0.100 0.000 2.435 19 K HA 0.123 4.442 4.320 -0.000 0.000 0.199 19 K C -0.811 175.272 176.600 -0.862 0.000 1.153 19 K CA 0.074 56.027 56.287 -0.556 0.000 0.974 19 K CB 0.894 32.961 32.500 -0.721 0.000 0.997 19 K HN 0.504 nan 8.250 nan 0.000 0.547 20 W N 1.306 122.722 121.300 0.195 0.000 2.756 20 W HA 0.438 5.098 4.660 0.001 0.000 0.333 20 W C -1.206 175.336 176.519 0.038 0.000 1.025 20 W CA -0.632 56.800 57.345 0.145 0.000 1.246 20 W CB 0.742 30.266 29.460 0.107 0.000 1.358 20 W HN -0.257 nan 8.180 nan 0.000 0.444 21 I N 3.734 124.380 120.570 0.125 0.000 2.411 21 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 21 I C -0.730 175.323 176.117 -0.107 0.000 1.012 21 I CA -0.975 60.339 61.300 0.023 0.000 1.119 21 I CB 0.267 38.249 38.000 -0.029 0.000 1.261 21 I HN 0.166 nan 8.210 nan 0.000 0.448 22 F N 5.384 125.284 119.950 -0.084 0.000 2.404 22 F HA 0.638 5.165 4.527 0.000 0.000 0.339 22 F C 0.212 175.554 175.800 -0.763 0.000 1.105 22 F CA -0.661 57.158 58.000 -0.302 0.000 1.087 22 F CB 1.466 40.273 39.000 -0.321 0.000 1.143 22 F HN 0.026 nan 8.300 nan 0.000 0.491 23 V N 2.523 122.171 119.914 -0.443 0.000 2.483 23 V HA 0.855 4.974 4.120 -0.000 0.000 0.297 23 V C -0.017 175.892 176.094 -0.309 0.000 1.027 23 V CA -0.616 61.408 62.300 -0.460 0.000 0.855 23 V CB 1.270 32.984 31.823 -0.182 0.000 0.995 23 V HN 0.931 nan 8.190 nan 0.000 0.424 24 G N 2.008 110.675 108.800 -0.222 0.000 2.695 24 G HA2 0.861 4.821 3.960 -0.000 0.000 0.290 24 G HA3 0.861 4.821 3.960 -0.000 0.000 0.290 24 G C -0.587 174.442 174.900 0.215 0.000 1.410 24 G CA -0.466 44.740 45.100 0.176 0.000 0.844 24 G HN 1.230 nan 8.290 nan 0.000 0.478 25 G N -0.197 108.695 108.800 0.153 0.000 2.299 25 G HA2 0.441 4.401 3.960 -0.000 0.000 0.312 25 G HA3 0.441 4.401 3.960 -0.000 0.000 0.312 25 G C -1.147 173.790 174.900 0.061 0.000 1.654 25 G CA -0.746 44.412 45.100 0.097 0.000 0.912 25 G HN 0.575 nan 8.290 nan 0.000 0.667 26 K N 1.125 121.548 120.400 0.038 0.000 2.118 26 K HA 0.713 5.032 4.320 -0.000 0.000 0.264 26 K C 0.813 177.426 176.600 0.021 0.000 1.000 26 K CA 0.865 57.166 56.287 0.024 0.000 0.929 26 K CB 1.255 33.760 32.500 0.008 0.000 1.021 26 K HN 2.090 nan 8.250 nan 0.000 0.463 27 G N 1.015 109.828 108.800 0.021 0.000 2.631 27 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.504 27 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.504 27 G C -0.083 174.829 174.900 0.019 0.000 1.306 27 G CA -0.551 44.560 45.100 0.019 0.000 0.897 27 G HN 0.787 nan 8.290 nan 0.000 0.520 28 G N -0.495 108.315 108.800 0.016 0.000 3.209 28 G HA2 0.576 4.536 3.960 -0.000 0.000 0.274 28 G HA3 0.576 4.536 3.960 -0.000 0.000 0.274 28 G C 1.116 176.024 174.900 0.014 0.000 0.850 28 G CA 0.984 46.093 45.100 0.014 0.000 1.907 28 G HN 2.020 nan 8.290 nan 0.000 0.591 29 V N -0.321 119.605 119.914 0.019 0.000 3.483 29 V HA 0.554 4.674 4.120 -0.000 0.000 0.301 29 V C 1.332 177.444 176.094 0.030 0.000 1.389 29 V CA 0.208 62.523 62.300 0.024 0.000 1.101 29 V CB -0.368 31.471 31.823 0.027 0.000 0.971 29 V HN 1.168 nan 8.190 nan 0.000 0.434 30 G N 1.245 110.057 108.800 0.020 0.000 2.182 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 30 G C 0.885 175.804 174.900 0.032 0.000 1.042 30 G CA 0.611 45.723 45.100 0.019 0.000 0.775 30 G HN 0.515 nan 8.290 nan 0.000 0.501 31 K N -0.122 120.295 120.400 0.029 0.000 2.002 31 K HA -0.101 4.218 4.320 -0.000 0.000 0.209 31 K C 2.464 179.074 176.600 0.017 0.000 1.048 31 K CA 2.245 58.550 56.287 0.030 0.000 0.930 31 K CB -0.617 31.906 32.500 0.039 0.000 0.714 31 K HN 0.404 nan 8.250 nan 0.000 0.438 32 T N 0.354 114.914 114.554 0.010 0.000 2.622 32 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 32 T C 1.932 176.614 174.700 -0.030 0.000 1.047 32 T CA 2.412 64.508 62.100 -0.007 0.000 1.159 32 T CB -0.742 68.121 68.868 -0.008 0.000 0.863 32 T HN 0.544 nan 8.240 nan 0.000 0.422 33 T N 1.024 115.559 114.554 -0.033 0.000 2.803 33 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 33 T C 2.193 176.918 174.700 0.042 0.000 1.052 33 T CA 1.890 63.969 62.100 -0.035 0.000 1.136 33 T CB -0.537 68.291 68.868 -0.067 0.000 0.864 33 T HN 0.281 nan 8.240 nan 0.000 0.467 34 S N 0.848 116.582 115.700 0.057 0.000 2.368 34 S HA -0.055 4.415 4.470 -0.000 0.000 0.225 34 S C 2.455 177.058 174.600 0.004 0.000 1.030 34 S CA 1.345 59.580 58.200 0.058 0.000 0.999 34 S CB -0.559 62.668 63.200 0.046 0.000 0.844 34 S HN 0.611 nan 8.310 nan 0.000 0.459 35 S N 0.787 116.477 115.700 -0.016 0.000 2.359 35 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 35 S C 2.175 176.754 174.600 -0.034 0.000 1.035 35 S CA 1.392 59.570 58.200 -0.036 0.000 1.018 35 S CB -0.549 62.631 63.200 -0.032 0.000 0.876 35 S HN 0.644 nan 8.310 nan 0.000 0.448 36 C N 1.281 120.557 119.300 -0.041 0.000 2.429 36 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 36 C C 3.026 178.010 174.990 -0.011 0.000 1.262 36 C CA 0.687 59.680 59.018 -0.041 0.000 1.733 36 C CB -1.496 26.085 27.740 -0.266 0.000 2.010 36 C HN 0.544 nan 8.230 nan 0.000 0.483 37 S N 1.337 117.033 115.700 -0.005 0.000 2.368 37 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 37 S C 1.643 176.214 174.600 -0.049 0.000 1.030 37 S CA 1.429 59.632 58.200 0.004 0.000 0.999 37 S CB -0.405 62.824 63.200 0.048 0.000 0.844 37 S HN 0.588 nan 8.310 nan 0.000 0.459 38 I N 1.827 122.361 120.570 -0.060 0.000 2.226 38 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 38 I C 2.730 178.765 176.117 -0.137 0.000 1.100 38 I CA 1.051 62.292 61.300 -0.098 0.000 1.374 38 I CB -0.549 37.395 38.000 -0.093 0.000 1.057 38 I HN 0.266 nan 8.210 nan 0.000 0.413 39 A N 1.271 124.026 122.820 -0.109 0.000 1.858 39 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 39 A C 2.310 179.773 177.584 -0.200 0.000 1.190 39 A CA 1.582 53.532 52.037 -0.144 0.000 0.617 39 A CB -0.836 18.132 19.000 -0.053 0.000 0.827 39 A HN 0.355 nan 8.150 nan 0.000 0.443 40 I N -1.122 119.397 120.570 -0.085 0.000 2.142 40 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 40 I C 2.799 178.820 176.117 -0.161 0.000 1.078 40 I CA 1.753 63.008 61.300 -0.076 0.000 1.343 40 I CB -0.368 37.646 38.000 0.023 0.000 1.046 40 I HN 0.314 nan 8.210 nan 0.000 0.405 41 Q N 0.522 120.231 119.800 -0.153 0.000 2.096 41 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 41 Q C 2.206 178.063 176.000 -0.237 0.000 0.982 41 Q CA 1.922 57.627 55.803 -0.163 0.000 0.850 41 Q CB -0.193 28.463 28.738 -0.137 0.000 0.901 41 Q HN 0.428 nan 8.270 nan 0.000 0.422 42 M N -1.309 118.081 119.600 -0.350 0.000 2.086 42 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 42 M C 2.114 177.930 176.300 -0.806 0.000 1.067 42 M CA 1.556 56.540 55.300 -0.527 0.000 1.116 42 M CB -0.392 31.827 32.600 -0.634 0.000 1.348 42 M HN 0.295 nan 8.290 nan 0.000 0.407 43 A N 0.442 122.683 122.820 -0.965 0.000 1.902 43 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 43 A C 2.052 179.499 177.584 -0.228 0.000 1.181 43 A CA 1.400 53.013 52.037 -0.706 0.000 0.623 43 A CB -0.947 17.816 19.000 -0.395 0.000 0.818 43 A HN 0.472 nan 8.150 nan 0.000 0.443 44 L N -0.725 120.389 121.223 -0.182 0.000 2.141 44 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 44 L C 2.765 179.598 176.870 -0.062 0.000 1.094 44 L CA 1.387 56.175 54.840 -0.087 0.000 0.763 44 L CB -0.307 41.706 42.059 -0.076 0.000 0.908 44 L HN 0.494 nan 8.230 nan 0.000 0.437 45 S N -0.910 114.737 115.700 -0.088 0.000 2.496 45 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 45 S C 1.046 175.648 174.600 0.004 0.000 0.996 45 S CA 0.526 58.700 58.200 -0.042 0.000 0.927 45 S CB 0.121 63.284 63.200 -0.061 0.000 0.774 45 S HN 0.456 nan 8.310 nan 0.000 0.524 46 Q N 0.397 120.219 119.800 0.038 0.000 3.075 46 Q HA 0.287 4.626 4.340 -0.000 0.000 0.318 46 Q C -2.343 173.766 176.000 0.182 0.000 0.907 46 Q CA -1.671 54.215 55.803 0.138 0.000 0.882 46 Q CB 1.687 30.589 28.738 0.273 0.000 1.386 46 Q HN 0.253 nan 8.270 nan 0.000 0.408 47 P HA -0.238 nan 4.420 nan 0.000 0.218 47 P C 0.817 178.161 177.300 0.073 0.000 1.146 47 P CA 1.306 64.454 63.100 0.079 0.000 0.813 47 P CB 0.149 31.872 31.700 0.039 0.000 0.778 48 N N -0.835 117.900 118.700 0.059 0.000 2.459 48 N HA -0.078 4.661 4.740 -0.000 0.000 0.181 48 N C 0.432 175.940 175.510 -0.003 0.000 1.046 48 N CA 0.959 54.022 53.050 0.022 0.000 0.904 48 N CB -0.163 38.331 38.487 0.011 0.000 0.964 48 N HN 0.220 nan 8.380 nan 0.000 0.444 49 K N -0.016 120.397 120.400 0.021 0.000 2.295 49 K HA 0.324 4.644 4.320 -0.000 0.000 0.239 49 K C -0.371 176.118 176.600 -0.185 0.000 0.991 49 K CA -0.762 55.439 56.287 -0.144 0.000 0.845 49 K CB 1.502 33.815 32.500 -0.313 0.000 1.197 49 K HN -0.119 nan 8.250 nan 0.000 0.441 50 Q N 1.436 121.027 119.800 -0.349 0.000 2.293 50 Q HA 0.397 4.736 4.340 -0.000 0.000 0.261 50 Q C -1.111 174.678 176.000 -0.350 0.000 0.960 50 Q CA -0.250 55.438 55.803 -0.191 0.000 0.882 50 Q CB 1.019 29.674 28.738 -0.138 0.000 1.275 50 Q HN 0.378 nan 8.270 nan 0.000 0.445 51 F N 1.430 121.437 119.950 0.094 0.000 2.508 51 F HA 0.499 5.025 4.527 -0.001 0.000 0.325 51 F C 0.035 175.796 175.800 -0.065 0.000 1.090 51 F CA -0.831 57.177 58.000 0.012 0.000 0.945 51 F CB 1.524 40.487 39.000 -0.063 0.000 1.156 51 F HN 0.230 nan 8.300 nan 0.000 0.463 52 L N 4.426 125.546 121.223 -0.171 0.000 2.333 52 L HA 0.570 4.909 4.340 -0.000 0.000 0.280 52 L C -1.693 174.933 176.870 -0.406 0.000 1.004 52 L CA -1.108 53.391 54.840 -0.568 0.000 0.820 52 L CB 1.722 42.996 42.059 -1.308 0.000 1.247 52 L HN 0.578 nan 8.230 nan 0.000 0.416 53 L N 6.944 127.955 121.223 -0.354 0.000 2.295 53 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 53 L C -0.788 175.884 176.870 -0.331 0.000 1.018 53 L CA 0.001 54.666 54.840 -0.292 0.000 0.841 53 L CB 0.977 42.924 42.059 -0.186 0.000 1.218 53 L HN 0.404 nan 8.230 nan 0.000 0.424 54 I N 3.346 123.707 120.570 -0.348 0.000 2.460 54 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 54 I C 0.112 176.155 176.117 -0.123 0.000 0.989 54 I CA -0.469 60.671 61.300 -0.267 0.000 1.173 54 I CB 1.946 39.753 38.000 -0.323 0.000 1.338 54 I HN 0.649 nan 8.210 nan 0.000 0.456 55 S N 2.531 118.192 115.700 -0.065 0.000 2.599 55 S HA 0.524 4.994 4.470 -0.000 0.000 0.294 55 S C 0.146 174.779 174.600 0.054 0.000 1.094 55 S CA -0.315 57.893 58.200 0.014 0.000 0.931 55 S CB 2.029 65.233 63.200 0.008 0.000 1.093 55 S HN 0.661 nan 8.310 nan 0.000 0.488 56 T N 1.187 115.802 114.554 0.101 0.000 2.955 56 T HA 0.194 4.544 4.350 -0.000 0.000 0.251 56 T C -0.276 174.496 174.700 0.120 0.000 1.002 56 T CA -0.066 62.105 62.100 0.118 0.000 0.970 56 T CB -0.163 68.799 68.868 0.156 0.000 1.091 56 T HN 0.745 nan 8.240 nan 0.000 0.495 57 D N 3.102 123.573 120.400 0.118 0.000 2.479 57 D HA 0.030 4.669 4.640 -0.000 0.000 0.257 57 D C -1.797 174.606 176.300 0.172 0.000 1.230 57 D CA -1.510 52.565 54.000 0.124 0.000 0.912 57 D CB 1.226 42.091 40.800 0.109 0.000 1.130 57 D HN 0.072 nan 8.370 nan 0.000 0.515 58 P HA -0.060 nan 4.420 nan 0.000 0.226 58 P C 0.639 178.039 177.300 0.166 0.000 1.146 58 P CA 0.932 64.144 63.100 0.187 0.000 0.773 58 P CB 0.177 31.941 31.700 0.106 0.000 0.772 59 A N -1.290 121.619 122.820 0.149 0.000 2.206 59 A HA -0.069 4.250 4.320 -0.000 0.000 0.211 59 A C 0.087 177.786 177.584 0.192 0.000 1.158 59 A CA 0.314 52.410 52.037 0.099 0.000 0.761 59 A CB -1.154 17.893 19.000 0.080 0.000 0.801 59 A HN 0.173 nan 8.150 nan 0.000 0.473 60 H N -0.109 119.005 119.070 0.073 0.000 2.748 60 H HA -0.137 4.419 4.556 -0.001 0.000 0.322 60 H C 1.178 176.567 175.328 0.103 0.000 1.208 60 H CA 0.562 56.669 56.048 0.097 0.000 1.151 60 H CB -2.096 27.724 29.762 0.097 0.000 1.505 60 H HN 0.831 nan 8.280 nan 0.000 0.429 61 N N 0.284 119.092 118.700 0.180 0.000 2.149 61 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 61 N C 1.844 177.430 175.510 0.127 0.000 1.019 61 N CA 1.747 54.869 53.050 0.120 0.000 0.857 61 N CB -0.408 38.127 38.487 0.080 0.000 0.997 61 N HN 0.588 nan 8.380 nan 0.000 0.426 62 L N 0.283 121.597 121.223 0.153 0.000 2.017 62 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 62 L C 2.506 179.638 176.870 0.436 0.000 1.073 62 L CA 1.140 56.116 54.840 0.227 0.000 0.745 62 L CB -0.558 41.582 42.059 0.134 0.000 0.894 62 L HN 0.155 nan 8.230 nan 0.000 0.432 63 S N 0.320 116.277 115.700 0.429 0.000 2.359 63 S HA -0.227 4.242 4.470 -0.000 0.000 0.224 63 S C 1.476 176.213 174.600 0.228 0.000 1.035 63 S CA 1.915 60.331 58.200 0.360 0.000 1.018 63 S CB -0.413 62.931 63.200 0.239 0.000 0.876 63 S HN 0.704 nan 8.310 nan 0.000 0.448 64 D N 0.954 121.460 120.400 0.176 0.000 2.347 64 D HA 0.175 4.815 4.640 -0.000 0.000 0.215 64 D C 1.609 177.952 176.300 0.072 0.000 0.976 64 D CA 0.787 54.849 54.000 0.104 0.000 0.884 64 D CB -0.070 40.776 40.800 0.077 0.000 0.915 64 D HN 0.335 nan 8.370 nan 0.000 0.526 65 A N -0.019 122.845 122.820 0.074 0.000 1.874 65 A HA 0.049 4.368 4.320 -0.000 0.000 0.214 65 A C 1.656 179.172 177.584 -0.112 0.000 1.189 65 A CA 0.666 52.661 52.037 -0.070 0.000 0.615 65 A CB -0.817 18.084 19.000 -0.165 0.000 0.830 65 A HN 0.280 nan 8.150 nan 0.000 0.443 66 F N -0.804 119.229 119.950 0.137 0.000 2.569 66 F HA 0.308 4.834 4.527 -0.001 0.000 0.295 66 F C 1.925 177.768 175.800 0.071 0.000 1.115 66 F CA 0.764 58.847 58.000 0.139 0.000 1.450 66 F CB 0.038 39.213 39.000 0.290 0.000 1.107 66 F HN 0.387 nan 8.300 nan 0.000 0.563 67 G N 0.729 109.653 108.800 0.207 0.000 2.137 67 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 67 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 67 G C 0.071 174.983 174.900 0.020 0.000 1.002 67 G CA 0.079 45.234 45.100 0.091 0.000 0.702 67 G HN 0.374 nan 8.290 nan 0.000 0.515 68 E N -0.966 119.202 120.200 -0.054 0.000 2.412 68 E HA 0.626 4.976 4.350 -0.000 0.000 0.255 68 E C -0.450 175.882 176.600 -0.447 0.000 0.933 68 E CA -1.083 55.125 56.400 -0.319 0.000 0.823 68 E CB 1.557 30.901 29.700 -0.593 0.000 1.352 68 E HN 0.072 nan 8.360 nan 0.000 0.406 69 K N 1.492 121.562 120.400 -0.551 0.000 2.449 69 K HA 0.355 4.674 4.320 -0.000 0.000 0.257 69 K C -1.566 174.768 176.600 -0.445 0.000 0.989 69 K CA -0.203 55.874 56.287 -0.350 0.000 0.916 69 K CB 0.416 32.828 32.500 -0.147 0.000 1.136 69 K HN 0.262 nan 8.250 nan 0.000 0.439 70 F N 0.965 120.918 119.950 0.005 0.000 2.483 70 F HA 0.665 5.191 4.527 -0.000 0.000 0.329 70 F C 1.158 176.912 175.800 -0.078 0.000 1.064 70 F CA -0.453 57.521 58.000 -0.043 0.000 0.986 70 F CB 2.072 41.035 39.000 -0.062 0.000 1.218 70 F HN 0.602 nan 8.300 nan 0.000 0.484 71 G N 0.339 109.220 108.800 0.134 0.000 3.003 71 G HA2 0.256 4.216 3.960 -0.000 0.000 0.243 71 G HA3 0.256 4.216 3.960 -0.000 0.000 0.243 71 G C -0.168 174.749 174.900 0.027 0.000 1.176 71 G CA -0.759 44.367 45.100 0.043 0.000 0.812 71 G HN 0.449 nan 8.290 nan 0.000 0.584 72 K N 0.300 120.714 120.400 0.023 0.000 2.365 72 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 72 K C -0.372 176.213 176.600 -0.025 0.000 1.045 72 K CA 0.675 56.961 56.287 -0.002 0.000 0.962 72 K CB 0.083 32.553 32.500 -0.049 0.000 0.759 72 K HN 0.295 nan 8.250 nan 0.000 0.469 73 D N 1.185 121.586 120.400 0.003 0.000 2.193 73 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 73 D C -0.456 175.876 176.300 0.053 0.000 1.064 73 D CA -0.201 53.808 54.000 0.015 0.000 0.845 73 D CB 1.654 42.462 40.800 0.013 0.000 1.148 73 D HN 0.028 nan 8.370 nan 0.000 0.464 74 A N 3.526 126.386 122.820 0.067 0.000 2.531 74 A HA 0.242 4.562 4.320 -0.000 0.000 0.236 74 A C 0.304 177.956 177.584 0.114 0.000 1.062 74 A CA 0.194 52.286 52.037 0.093 0.000 0.760 74 A CB 0.338 19.468 19.000 0.216 0.000 0.995 74 A HN 0.538 nan 8.150 nan 0.000 0.501 75 R N 1.656 122.237 120.500 0.135 0.000 2.604 75 R HA 0.280 4.619 4.340 -0.000 0.000 0.281 75 R C -1.059 175.330 176.300 0.148 0.000 1.020 75 R CA -0.862 55.333 56.100 0.160 0.000 0.899 75 R CB 2.212 32.651 30.300 0.233 0.000 1.205 75 R HN 0.752 nan 8.270 nan 0.000 0.450 76 K N 1.640 122.097 120.400 0.095 0.000 2.350 76 K HA 0.143 4.463 4.320 -0.000 0.000 0.279 76 K C 0.075 176.711 176.600 0.059 0.000 1.027 76 K CA -0.299 56.020 56.287 0.054 0.000 0.969 76 K CB 1.050 33.570 32.500 0.033 0.000 0.954 76 K HN 0.235 nan 8.250 nan 0.000 0.474 77 V N 3.170 123.064 119.914 -0.033 0.000 2.540 77 V HA -0.060 4.059 4.120 -0.000 0.000 0.297 77 V C 0.607 176.669 176.094 -0.053 0.000 1.024 77 V CA 0.230 62.469 62.300 -0.102 0.000 1.105 77 V CB 0.573 32.136 31.823 -0.434 0.000 0.938 77 V HN 0.725 nan 8.190 nan 0.000 0.482 78 T N 5.127 119.664 114.554 -0.029 0.000 2.765 78 T HA 0.399 4.749 4.350 -0.000 0.000 0.284 78 T C 1.117 175.817 174.700 0.000 0.000 0.946 78 T CA 1.150 63.241 62.100 -0.014 0.000 1.185 78 T CB 0.164 69.021 68.868 -0.017 0.000 0.887 78 T HN 1.335 nan 8.240 nan 0.000 0.532 79 G N 3.445 112.246 108.800 0.002 0.000 2.205 79 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.180 79 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.180 79 G C -0.018 174.888 174.900 0.009 0.000 1.004 79 G CA -0.588 44.520 45.100 0.013 0.000 0.670 79 G HN 0.560 nan 8.290 nan 0.000 0.496 80 M N 0.106 119.704 119.600 -0.002 0.000 2.572 80 M HA 0.441 4.920 4.480 -0.000 0.000 0.299 80 M C 0.293 176.596 176.300 0.004 0.000 1.205 80 M CA -0.830 54.469 55.300 -0.001 0.000 0.876 80 M CB 1.739 34.330 32.600 -0.015 0.000 1.728 80 M HN -0.026 nan 8.290 nan 0.000 0.458 81 N N 1.185 119.893 118.700 0.014 0.000 2.432 81 N HA 0.004 4.744 4.740 -0.000 0.000 0.174 81 N C 0.416 175.949 175.510 0.038 0.000 1.037 81 N CA 0.754 53.816 53.050 0.020 0.000 0.892 81 N CB 0.221 38.719 38.487 0.017 0.000 1.049 81 N HN 0.643 nan 8.380 nan 0.000 0.442 82 N N 0.442 119.184 118.700 0.069 0.000 2.351 82 N HA 0.130 4.870 4.740 -0.000 0.000 0.254 82 N C -0.716 174.919 175.510 0.207 0.000 1.241 82 N CA -0.226 52.906 53.050 0.137 0.000 0.883 82 N CB 0.160 38.764 38.487 0.196 0.000 1.202 82 N HN 0.020 nan 8.380 nan 0.000 0.512 83 L N 0.653 121.937 121.223 0.101 0.000 2.409 83 L HA 0.647 4.986 4.340 -0.000 0.000 0.272 83 L C -1.093 175.767 176.870 -0.018 0.000 0.980 83 L CA -0.211 54.663 54.840 0.056 0.000 0.826 83 L CB 2.038 44.075 42.059 -0.037 0.000 1.268 83 L HN 0.115 nan 8.230 nan 0.000 0.407 84 S N 2.895 118.580 115.700 -0.025 0.000 2.570 84 S HA 0.791 5.261 4.470 -0.000 0.000 0.286 84 S C -1.078 173.341 174.600 -0.302 0.000 1.099 84 S CA -0.689 57.459 58.200 -0.088 0.000 0.913 84 S CB 1.609 64.880 63.200 0.118 0.000 1.085 84 S HN 0.680 nan 8.310 nan 0.000 0.480 85 C N 2.805 121.806 119.300 -0.497 0.000 2.561 85 C HA 0.862 5.321 4.460 -0.000 0.000 0.319 85 C C -0.271 174.447 174.990 -0.454 0.000 1.198 85 C CA -0.882 57.695 59.018 -0.734 0.000 1.665 85 C CB 0.474 27.193 27.740 -1.702 0.000 2.258 85 C HN 0.991 nan 8.230 nan 0.000 0.493 86 M N 0.862 120.263 119.600 -0.331 0.000 2.277 86 M HA 0.602 5.081 4.480 -0.000 0.000 0.282 86 M C -1.538 174.685 176.300 -0.128 0.000 1.074 86 M CA -0.328 54.881 55.300 -0.152 0.000 0.954 86 M CB 1.655 34.193 32.600 -0.104 0.000 1.672 86 M HN 0.574 nan 8.290 nan 0.000 0.471 87 E N 5.302 125.451 120.200 -0.085 0.000 2.145 87 E HA 0.747 5.097 4.350 -0.000 0.000 0.270 87 E C -0.796 175.775 176.600 -0.048 0.000 0.906 87 E CA -0.716 55.617 56.400 -0.112 0.000 0.761 87 E CB 2.510 32.039 29.700 -0.285 0.000 1.116 87 E HN 0.814 nan 8.360 nan 0.000 0.408 88 I N -1.453 119.132 120.570 0.025 0.000 3.322 88 I HA 0.615 4.785 4.170 -0.000 0.000 0.313 88 I C -0.874 175.305 176.117 0.103 0.000 1.129 88 I CA -1.013 60.347 61.300 0.100 0.000 0.963 88 I CB 2.397 40.502 38.000 0.177 0.000 1.273 88 I HN 0.171 nan 8.210 nan 0.000 0.473 89 D N 2.347 122.814 120.400 0.113 0.000 2.363 89 D HA 0.343 4.983 4.640 -0.000 0.000 0.258 89 D C -1.851 174.479 176.300 0.050 0.000 1.259 89 D CA -2.197 51.860 54.000 0.094 0.000 0.921 89 D CB 1.402 42.270 40.800 0.112 0.000 1.201 89 D HN 0.317 nan 8.370 nan 0.000 0.524 90 P HA -0.230 nan 4.420 nan 0.000 0.215 90 P C 1.371 178.663 177.300 -0.014 0.000 1.157 90 P CA 1.303 64.374 63.100 -0.049 0.000 0.874 90 P CB 0.120 31.803 31.700 -0.028 0.000 0.790 91 S N 0.771 116.486 115.700 0.025 0.000 2.365 91 S HA -0.182 4.287 4.470 -0.000 0.000 0.225 91 S C 2.366 176.984 174.600 0.029 0.000 1.039 91 S CA 1.513 59.731 58.200 0.030 0.000 1.033 91 S CB -1.635 61.593 63.200 0.047 0.000 0.887 91 S HN 0.245 nan 8.310 nan 0.000 0.447 92 A N 2.501 125.346 122.820 0.041 0.000 1.858 92 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 92 A C 2.585 180.196 177.584 0.044 0.000 1.190 92 A CA 2.035 54.100 52.037 0.047 0.000 0.617 92 A CB -1.573 17.464 19.000 0.062 0.000 0.827 92 A HN 0.889 nan 8.150 nan 0.000 0.443 93 A N -0.765 122.083 122.820 0.047 0.000 1.972 93 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 93 A C 2.206 179.803 177.584 0.023 0.000 1.169 93 A CA 1.471 53.540 52.037 0.054 0.000 0.635 93 A CB -0.539 18.502 19.000 0.068 0.000 0.810 93 A HN 0.542 nan 8.150 nan 0.000 0.446 94 L N -0.795 120.428 121.223 0.000 0.000 2.056 94 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 94 L C 2.580 179.455 176.870 0.008 0.000 1.078 94 L CA 2.023 56.859 54.840 -0.006 0.000 0.749 94 L CB -0.267 41.784 42.059 -0.013 0.000 0.901 94 L HN 0.479 nan 8.230 nan 0.000 0.433 95 K N -0.274 120.135 120.400 0.016 0.000 2.026 95 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 95 K C 1.695 178.307 176.600 0.020 0.000 1.048 95 K CA 1.974 58.272 56.287 0.018 0.000 0.929 95 K CB -0.083 32.431 32.500 0.023 0.000 0.713 95 K HN 0.315 nan 8.250 nan 0.000 0.439 96 D N 0.351 120.766 120.400 0.025 0.000 2.104 96 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 96 D C 1.971 178.285 176.300 0.023 0.000 0.994 96 D CA 1.217 55.233 54.000 0.027 0.000 0.830 96 D CB -0.051 40.771 40.800 0.036 0.000 0.959 96 D HN 0.239 nan 8.370 nan 0.000 0.452 97 M N 0.543 120.156 119.600 0.022 0.000 2.132 97 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 97 M C 1.909 178.216 176.300 0.010 0.000 1.065 97 M CA 0.823 56.133 55.300 0.017 0.000 1.122 97 M CB -1.209 31.400 32.600 0.014 0.000 1.365 97 M HN 0.056 nan 8.290 nan 0.000 0.411 98 N N 0.734 119.439 118.700 0.008 0.000 2.084 98 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 98 N C 1.156 176.671 175.510 0.008 0.000 1.030 98 N CA 1.556 54.609 53.050 0.006 0.000 0.849 98 N CB -0.090 38.400 38.487 0.005 0.000 1.012 98 N HN 0.196 nan 8.380 nan 0.000 0.423 99 D N 0.440 120.846 120.400 0.011 0.000 2.126 99 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 99 D C 1.952 178.258 176.300 0.010 0.000 1.001 99 D CA 0.933 54.939 54.000 0.011 0.000 0.841 99 D CB -0.210 40.598 40.800 0.013 0.000 0.949 99 D HN 0.216 nan 8.370 nan 0.000 0.446 100 M N 0.093 119.700 119.600 0.011 0.000 2.213 100 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 100 M C 2.059 178.364 176.300 0.007 0.000 1.062 100 M CA 0.933 56.239 55.300 0.010 0.000 1.105 100 M CB -0.814 31.793 32.600 0.011 0.000 1.385 100 M HN 0.029 nan 8.290 nan 0.000 0.417 101 A N -0.843 121.981 122.820 0.007 0.000 1.930 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 101 A C 2.259 179.845 177.584 0.004 0.000 1.175 101 A CA 1.597 53.637 52.037 0.004 0.000 0.627 101 A CB -0.859 18.143 19.000 0.003 0.000 0.815 101 A HN 0.316 nan 8.150 nan 0.000 0.443 102 V N -0.347 119.570 119.914 0.005 0.000 2.427 102 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 102 V C 2.798 178.895 176.094 0.005 0.000 1.051 102 V CA 2.225 64.528 62.300 0.005 0.000 1.048 102 V CB -0.648 31.178 31.823 0.006 0.000 0.666 102 V HN 0.678 nan 8.190 nan 0.000 0.456 103 S N -0.135 115.569 115.700 0.006 0.000 2.368 103 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 103 S C 2.162 176.765 174.600 0.005 0.000 1.029 103 S CA 1.276 59.480 58.200 0.005 0.000 0.988 103 S CB -0.223 62.981 63.200 0.006 0.000 0.838 103 S HN 0.572 nan 8.310 nan 0.000 0.462 104 R N 0.606 121.109 120.500 0.004 0.000 2.148 104 R HA 0.065 4.404 4.340 -0.000 0.000 0.227 104 R C 2.548 178.850 176.300 0.003 0.000 1.103 104 R CA 1.029 57.131 56.100 0.004 0.000 0.983 104 R CB -0.464 29.838 30.300 0.004 0.000 0.874 104 R HN 0.508 nan 8.270 nan 0.000 0.451 105 A N 1.836 124.658 122.820 0.003 0.000 1.873 105 A HA -0.157 4.162 4.320 -0.000 0.000 0.215 105 A C 1.517 179.102 177.584 0.003 0.000 1.186 105 A CA 1.424 53.463 52.037 0.002 0.000 0.616 105 A CB -0.409 18.592 19.000 0.002 0.000 0.823 105 A HN 0.251 nan 8.150 nan 0.000 0.442 106 N N 0.732 119.433 118.700 0.003 0.000 2.609 106 N HA -0.026 4.713 4.740 -0.000 0.000 0.190 106 N C -0.123 175.389 175.510 0.003 0.000 1.157 106 N CA 0.758 53.810 53.050 0.003 0.000 0.918 106 N CB 0.010 38.499 38.487 0.004 0.000 0.978 106 N HN 0.518 nan 8.380 nan 0.000 0.448 107 N N 0.109 118.811 118.700 0.003 0.000 2.361 107 N HA -0.010 4.729 4.740 -0.000 0.000 0.253 107 N C -0.763 174.749 175.510 0.002 0.000 1.413 107 N CA -0.298 52.754 53.050 0.003 0.000 0.821 107 N CB 0.057 38.546 38.487 0.003 0.000 1.380 107 N HN 0.249 nan 8.380 nan 0.000 0.493 120 L N 2.905 124.120 121.223 -0.013 0.000 2.478 120 L HA 0.261 4.601 4.340 -0.000 0.000 0.223 120 L C 0.788 177.652 176.870 -0.010 0.000 1.140 120 L CA 1.239 56.074 54.840 -0.009 0.000 0.842 120 L CB -0.332 41.722 42.059 -0.008 0.000 0.953 120 L HN 0.634 nan 8.230 nan 0.000 0.452 121 L N -0.857 120.358 121.223 -0.014 0.000 2.697 121 L HA 0.223 4.563 4.340 -0.000 0.000 0.239 121 L C 0.726 177.588 176.870 -0.012 0.000 1.430 121 L CA 0.798 55.630 54.840 -0.014 0.000 1.193 121 L CB -1.427 40.621 42.059 -0.018 0.000 1.516 121 L HN 0.360 nan 8.230 nan 0.000 0.439 122 Q N 0.194 119.989 119.800 -0.009 0.000 2.024 122 Q HA 0.194 4.533 4.340 -0.000 0.000 0.227 122 Q C 1.016 177.014 176.000 -0.003 0.000 0.720 122 Q CA 0.250 56.049 55.803 -0.006 0.000 0.884 122 Q CB 0.780 29.515 28.738 -0.006 0.000 1.212 122 Q HN 0.688 nan 8.270 nan 0.000 0.450 123 G N 1.344 110.142 108.800 -0.003 0.000 2.502 123 G HA2 0.108 4.068 3.960 -0.000 0.000 0.280 123 G HA3 0.108 4.068 3.960 -0.000 0.000 0.280 123 G C 0.976 175.876 174.900 -0.001 0.000 0.611 123 G CA 1.203 46.303 45.100 -0.001 0.000 1.103 123 G HN 0.445 nan 8.290 nan 0.000 0.271 124 G N 1.967 110.767 108.800 0.000 0.000 4.933 124 G HA2 0.274 4.233 3.960 -0.000 0.000 0.285 124 G HA3 0.274 4.233 3.960 -0.000 0.000 0.285 124 G C 0.393 175.294 174.900 0.001 0.000 1.596 124 G CA 1.105 46.205 45.100 0.001 0.000 1.081 124 G HN 2.698 nan 8.290 nan 0.000 0.710 125 A N -1.901 120.919 122.820 0.000 0.000 2.528 125 A HA 0.722 5.042 4.320 -0.000 0.000 0.306 125 A C -0.096 177.488 177.584 -0.000 0.000 1.042 125 A CA 0.723 52.760 52.037 0.001 0.000 0.950 125 A CB 0.909 19.910 19.000 0.002 0.000 1.374 125 A HN 2.075 nan 8.150 nan 0.000 0.387 126 L N 2.270 123.492 121.223 -0.001 0.000 2.731 126 L HA 0.576 4.916 4.340 -0.000 0.000 0.240 126 L C 1.764 178.634 176.870 -0.001 0.000 1.120 126 L CA 1.931 56.770 54.840 -0.002 0.000 0.913 126 L CB 0.432 42.488 42.059 -0.005 0.000 1.213 126 L HN 0.972 nan 8.230 nan 0.000 0.515 127 A N -1.118 121.703 122.820 0.001 0.000 2.208 127 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 127 A C 1.631 179.218 177.584 0.006 0.000 1.161 127 A CA 0.997 53.036 52.037 0.003 0.000 0.782 127 A CB -0.399 18.603 19.000 0.004 0.000 0.816 127 A HN 0.449 nan 8.150 nan 0.000 0.477 128 D N 0.077 120.480 120.400 0.005 0.000 2.234 128 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 128 D C 1.578 177.881 176.300 0.005 0.000 0.962 128 D CA 0.682 54.686 54.000 0.006 0.000 0.855 128 D CB 0.007 40.810 40.800 0.004 0.000 0.951 128 D HN 0.461 nan 8.370 nan 0.000 0.500 129 L N 0.703 121.928 121.223 0.004 0.000 2.551 129 L HA -0.045 4.295 4.340 -0.000 0.000 0.228 129 L C 2.290 179.164 176.870 0.006 0.000 1.153 129 L CA 0.329 55.171 54.840 0.004 0.000 0.851 129 L CB -0.432 41.628 42.059 0.002 0.000 0.959 129 L HN -0.074 nan 8.230 nan 0.000 0.451 130 T N 0.452 115.010 114.554 0.008 0.000 2.580 130 T HA -0.186 4.163 4.350 -0.000 0.000 0.265 130 T C 1.588 176.296 174.700 0.012 0.000 1.063 130 T CA 1.771 63.878 62.100 0.012 0.000 1.170 130 T CB -0.424 68.453 68.868 0.015 0.000 0.863 130 T HN 0.558 nan 8.240 nan 0.000 0.418 131 G N -0.023 108.784 108.800 0.012 0.000 3.262 131 G HA2 0.177 4.137 3.960 -0.000 0.000 0.222 131 G HA3 0.177 4.137 3.960 -0.000 0.000 0.222 131 G C 0.946 175.850 174.900 0.007 0.000 1.269 131 G CA 0.417 45.524 45.100 0.011 0.000 1.032 131 G HN 0.479 nan 8.290 nan 0.000 0.502 132 S N -0.930 114.774 115.700 0.006 0.000 3.084 132 S HA 0.271 4.741 4.470 -0.000 0.000 0.262 132 S C 0.398 174.998 174.600 0.001 0.000 1.081 132 S CA -0.172 58.029 58.200 0.003 0.000 0.855 132 S CB 0.497 63.698 63.200 0.003 0.000 0.857 132 S HN 0.203 nan 8.310 nan 0.000 0.449 133 I N 3.625 124.196 120.570 0.002 0.000 2.354 133 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 133 I C -2.929 173.189 176.117 0.002 0.000 1.007 133 I CA -2.383 58.917 61.300 0.001 0.000 1.167 133 I CB 1.638 39.639 38.000 0.001 0.000 1.320 133 I HN -0.039 nan 8.210 nan 0.000 0.458 134 P HA 0.103 nan 4.420 nan 0.000 0.265 134 P C 0.901 178.201 177.300 0.002 0.000 1.193 134 P CA 0.551 63.649 63.100 -0.003 0.000 0.765 134 P CB 0.698 32.388 31.700 -0.016 0.000 0.823 135 G N 2.162 110.971 108.800 0.016 0.000 2.179 135 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 135 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 135 G C 0.932 175.866 174.900 0.056 0.000 0.977 135 G CA 0.228 45.351 45.100 0.038 0.000 0.641 135 G HN 0.497 nan 8.290 nan 0.000 0.533 136 I N 0.398 120.987 120.570 0.032 0.000 2.333 136 I HA -0.039 4.131 4.170 -0.000 0.000 0.246 136 I C 2.478 178.607 176.117 0.020 0.000 1.106 136 I CA 1.463 62.776 61.300 0.021 0.000 1.411 136 I CB -0.218 37.787 38.000 0.010 0.000 1.082 136 I HN 0.259 nan 8.210 nan 0.000 0.420 137 D N 1.189 121.606 120.400 0.029 0.000 2.097 137 D HA -0.220 4.419 4.640 -0.000 0.000 0.195 137 D C 1.894 178.219 176.300 0.042 0.000 0.989 137 D CA 1.630 55.648 54.000 0.031 0.000 0.827 137 D CB 0.167 40.990 40.800 0.039 0.000 0.966 137 D HN 0.276 nan 8.370 nan 0.000 0.456 138 E N 0.454 120.701 120.200 0.079 0.000 2.085 138 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 138 E C 2.094 178.715 176.600 0.035 0.000 0.994 138 E CA 1.335 57.813 56.400 0.131 0.000 0.801 138 E CB -0.309 29.529 29.700 0.230 0.000 0.743 138 E HN 0.350 nan 8.360 nan 0.000 0.453 139 A N 0.580 123.393 122.820 -0.012 0.000 1.902 139 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 139 A C 2.179 179.653 177.584 -0.184 0.000 1.181 139 A CA 1.217 53.114 52.037 -0.232 0.000 0.623 139 A CB -0.664 18.291 19.000 -0.074 0.000 0.818 139 A HN 0.187 nan 8.150 nan 0.000 0.443 140 L N -0.897 120.276 121.223 -0.083 0.000 2.093 140 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 140 L C 2.899 179.723 176.870 -0.078 0.000 1.085 140 L CA 1.411 56.208 54.840 -0.073 0.000 0.755 140 L CB -0.472 41.564 42.059 -0.038 0.000 0.904 140 L HN 0.499 nan 8.230 nan 0.000 0.435 141 S N -0.178 115.498 115.700 -0.040 0.000 2.368 141 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 141 S C 1.972 176.547 174.600 -0.043 0.000 1.030 141 S CA 1.155 59.344 58.200 -0.019 0.000 0.999 141 S CB -0.301 62.928 63.200 0.049 0.000 0.844 141 S HN 0.383 nan 8.310 nan 0.000 0.459 142 F N 1.797 121.620 119.950 -0.212 0.000 2.146 142 F HA 0.089 4.615 4.527 -0.001 0.000 0.298 142 F C 2.147 177.817 175.800 -0.217 0.000 1.096 142 F CA 1.547 59.400 58.000 -0.245 0.000 1.275 142 F CB -0.433 38.187 39.000 -0.632 0.000 1.008 142 F HN 0.204 nan 8.300 nan 0.000 0.480 143 M N -0.333 119.082 119.600 -0.308 0.000 2.202 143 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 143 M C 2.117 178.251 176.300 -0.278 0.000 1.063 143 M CA 1.320 56.443 55.300 -0.295 0.000 1.097 143 M CB -0.431 32.063 32.600 -0.176 0.000 1.382 143 M HN 0.056 nan 8.290 nan 0.000 0.413 144 E N 0.147 120.197 120.200 -0.250 0.000 2.051 144 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 144 E C 2.088 178.466 176.600 -0.371 0.000 0.991 144 E CA 1.344 57.583 56.400 -0.268 0.000 0.799 144 E CB -0.345 29.207 29.700 -0.246 0.000 0.748 144 E HN 0.327 nan 8.360 nan 0.000 0.449 145 V N 1.385 121.077 119.914 -0.370 0.000 2.255 145 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 145 V C 2.484 178.421 176.094 -0.262 0.000 1.051 145 V CA 1.704 63.818 62.300 -0.309 0.000 1.018 145 V CB -0.527 31.150 31.823 -0.242 0.000 0.641 145 V HN 0.270 nan 8.190 nan 0.000 0.445 146 M N -0.362 118.980 119.600 -0.429 0.000 2.267 146 M HA -0.156 4.323 4.480 -0.000 0.000 0.263 146 M C 2.094 178.340 176.300 -0.091 0.000 1.063 146 M CA 1.538 56.684 55.300 -0.257 0.000 1.090 146 M CB -1.187 31.197 32.600 -0.359 0.000 1.392 146 M HN 0.381 nan 8.290 nan 0.000 0.422 147 K N -0.629 119.710 120.400 -0.102 0.000 2.031 147 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 147 K C 1.863 178.531 176.600 0.112 0.000 1.049 147 K CA 1.080 57.366 56.287 -0.001 0.000 0.939 147 K CB -0.148 32.346 32.500 -0.009 0.000 0.717 147 K HN 0.441 nan 8.250 nan 0.000 0.438 148 H N 0.196 119.247 119.070 -0.032 0.000 2.422 148 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 148 H C 2.164 177.499 175.328 0.012 0.000 1.098 148 H CA 1.250 57.292 56.048 -0.010 0.000 1.315 148 H CB 0.057 29.808 29.762 -0.018 0.000 1.382 148 H HN 0.190 nan 8.280 nan 0.000 0.523 149 I N 0.727 121.381 120.570 0.141 0.000 2.110 149 I HA -0.239 3.931 4.170 -0.000 0.000 0.236 149 I C 2.337 178.548 176.117 0.157 0.000 1.068 149 I CA 0.912 62.288 61.300 0.127 0.000 1.333 149 I CB -0.165 37.901 38.000 0.109 0.000 1.054 149 I HN 0.088 nan 8.210 nan 0.000 0.402 150 K N 0.781 121.258 120.400 0.128 0.000 2.113 150 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 150 K C 2.145 178.794 176.600 0.081 0.000 1.047 150 K CA 1.408 57.760 56.287 0.109 0.000 0.928 150 K CB -0.549 32.000 32.500 0.082 0.000 0.716 150 K HN 0.155 nan 8.250 nan 0.000 0.446 151 R N 1.452 121.996 120.500 0.074 0.000 2.115 151 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 151 R C 2.000 178.325 176.300 0.041 0.000 1.111 151 R CA 1.340 57.468 56.100 0.046 0.000 0.976 151 R CB -0.138 30.183 30.300 0.036 0.000 0.870 151 R HN 0.150 nan 8.270 nan 0.000 0.445 152 Q N 0.301 120.146 119.800 0.074 0.000 2.187 152 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 152 Q C 1.662 177.698 176.000 0.061 0.000 0.957 152 Q CA 1.402 57.256 55.803 0.085 0.000 0.857 152 Q CB 0.142 28.980 28.738 0.167 0.000 0.929 152 Q HN 0.596 nan 8.270 nan 0.000 0.453 153 E N 0.611 120.855 120.200 0.073 0.000 2.152 153 E HA -0.165 4.184 4.350 -0.000 0.000 0.192 153 E C 1.945 178.523 176.600 -0.036 0.000 0.983 153 E CA 0.516 56.907 56.400 -0.016 0.000 0.818 153 E CB 0.068 29.789 29.700 0.036 0.000 0.758 153 E HN 0.335 nan 8.360 nan 0.000 0.467 154 Q N 0.838 120.636 119.800 -0.003 0.000 2.172 154 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 154 Q C 1.604 177.592 176.000 -0.020 0.000 0.964 154 Q CA 1.546 57.343 55.803 -0.010 0.000 0.855 154 Q CB 0.188 28.929 28.738 0.004 0.000 0.918 154 Q HN 0.103 nan 8.270 nan 0.000 0.444 155 D N 0.198 120.588 120.400 -0.017 0.000 2.107 155 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 155 D C 1.624 177.903 176.300 -0.035 0.000 0.978 155 D CA 1.293 55.280 54.000 -0.021 0.000 0.852 155 D CB -0.116 40.676 40.800 -0.013 0.000 1.008 155 D HN 0.301 nan 8.370 nan 0.000 0.458 156 E N -0.743 119.429 120.200 -0.047 0.000 2.401 156 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 156 E C 1.297 177.844 176.600 -0.089 0.000 1.023 156 E CA 0.871 57.229 56.400 -0.070 0.000 0.859 156 E CB -0.379 29.263 29.700 -0.097 0.000 0.780 156 E HN 0.489 nan 8.360 nan 0.000 0.523 157 G N 0.662 109.412 108.800 -0.083 0.000 2.189 157 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.267 157 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.267 157 G C -0.128 174.701 174.900 -0.117 0.000 0.975 157 G CA 0.737 45.788 45.100 -0.082 0.000 0.644 157 G HN 0.325 nan 8.290 nan 0.000 0.537 158 E N 1.476 121.570 120.200 -0.178 0.000 2.155 158 E HA 0.459 4.809 4.350 -0.000 0.000 0.264 158 E C 0.486 176.857 176.600 -0.382 0.000 0.886 158 E CA 0.169 56.421 56.400 -0.247 0.000 0.752 158 E CB 1.280 30.822 29.700 -0.262 0.000 1.133 158 E HN 0.489 nan 8.360 nan 0.000 0.414 159 T N -0.172 114.209 114.554 -0.289 0.000 2.910 159 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 159 T C 0.300 174.790 174.700 -0.350 0.000 1.015 159 T CA -0.541 61.394 62.100 -0.275 0.000 1.094 159 T CB 0.250 69.053 68.868 -0.108 0.000 0.968 159 T HN 0.140 nan 8.240 nan 0.000 0.521 160 F N 1.466 121.343 119.950 -0.121 0.000 2.412 160 F HA 0.257 4.783 4.527 -0.000 0.000 0.348 160 F C 1.636 177.277 175.800 -0.264 0.000 1.102 160 F CA -0.503 57.380 58.000 -0.195 0.000 1.196 160 F CB 0.709 39.600 39.000 -0.181 0.000 1.144 160 F HN 0.683 nan 8.300 nan 0.000 0.541 161 D N 0.983 121.266 120.400 -0.195 0.000 2.137 161 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 161 D C 0.293 176.368 176.300 -0.374 0.000 0.970 161 D CA 1.342 55.159 54.000 -0.305 0.000 0.837 161 D CB 0.287 40.838 40.800 -0.415 0.000 0.981 161 D HN 0.420 nan 8.370 nan 0.000 0.475 162 T N 0.496 114.790 114.554 -0.432 0.000 2.933 162 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 162 T C -0.577 173.961 174.700 -0.271 0.000 1.092 162 T CA -0.629 61.254 62.100 -0.361 0.000 1.008 162 T CB 3.140 71.897 68.868 -0.186 0.000 1.102 162 T HN -0.307 nan 8.240 nan 0.000 0.469 163 V N 3.302 123.020 119.914 -0.326 0.000 2.540 163 V HA 0.548 4.667 4.120 -0.000 0.000 0.302 163 V C -0.733 175.200 176.094 -0.269 0.000 1.035 163 V CA -0.859 61.231 62.300 -0.349 0.000 0.873 163 V CB 1.511 33.080 31.823 -0.423 0.000 0.992 163 V HN 0.761 nan 8.190 nan 0.000 0.428 164 I N 4.993 125.378 120.570 -0.309 0.000 2.312 164 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 164 I C -0.563 175.355 176.117 -0.333 0.000 1.008 164 I CA 0.125 61.297 61.300 -0.212 0.000 1.226 164 I CB 0.724 38.641 38.000 -0.137 0.000 1.371 164 I HN 0.365 nan 8.210 nan 0.000 0.468 165 F N 4.131 123.898 119.950 -0.304 0.000 2.368 165 F HA 0.190 4.717 4.527 0.000 0.000 0.362 165 F C 0.779 176.518 175.800 -0.101 0.000 1.137 165 F CA -0.882 56.983 58.000 -0.224 0.000 1.161 165 F CB 0.264 39.002 39.000 -0.438 0.000 1.265 165 F HN 0.447 nan 8.300 nan 0.000 0.530 166 D N 3.206 123.644 120.400 0.063 0.000 2.416 166 D HA 0.015 4.654 4.640 -0.000 0.000 0.240 166 D C 0.311 176.698 176.300 0.146 0.000 1.250 166 D CA 0.062 54.097 54.000 0.059 0.000 0.967 166 D CB 0.324 41.136 40.800 0.019 0.000 1.059 166 D HN 0.362 nan 8.370 nan 0.000 0.512 167 T N 2.631 117.296 114.554 0.186 0.000 2.934 167 T HA 0.206 4.556 4.350 -0.000 0.000 0.321 167 T C 0.408 175.216 174.700 0.179 0.000 1.080 167 T CA 0.099 62.347 62.100 0.247 0.000 1.132 167 T CB 0.534 69.563 68.868 0.268 0.000 1.039 167 T HN 0.533 nan 8.240 nan 0.000 0.543 168 A N 5.590 128.522 122.820 0.186 0.000 2.477 168 A HA 0.336 4.656 4.320 -0.000 0.000 0.246 168 A C -0.387 177.259 177.584 0.104 0.000 1.078 168 A CA -1.242 50.879 52.037 0.139 0.000 0.770 168 A CB 0.018 19.104 19.000 0.142 0.000 1.011 168 A HN 0.669 nan 8.150 nan 0.000 0.494 169 P HA -0.067 nan 4.420 nan 0.000 0.226 169 P C 0.537 177.861 177.300 0.040 0.000 1.146 169 P CA 1.760 64.897 63.100 0.060 0.000 0.773 169 P CB -0.164 31.570 31.700 0.057 0.000 0.772 170 T N -5.802 108.776 114.554 0.041 0.000 2.742 170 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 170 T C 0.579 175.280 174.700 0.002 0.000 1.025 170 T CA -0.104 62.008 62.100 0.019 0.000 1.020 170 T CB 1.572 70.465 68.868 0.041 0.000 1.317 170 T HN 0.238 nan 8.240 nan 0.000 0.538 171 G N 0.729 109.531 108.800 0.004 0.000 2.575 171 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.267 171 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.267 171 G C -0.468 174.332 174.900 -0.168 0.000 1.264 171 G CA 0.527 45.660 45.100 0.056 0.000 0.935 171 G HN 1.274 nan 8.290 nan 0.000 0.568 172 H N 0.026 119.141 119.070 0.075 0.000 2.825 172 H HA 0.401 4.958 4.556 0.001 0.000 0.226 172 H C 1.750 177.118 175.328 0.068 0.000 1.414 172 H CA 1.001 57.093 56.048 0.072 0.000 1.198 172 H CB 0.170 29.976 29.762 0.073 0.000 2.013 172 H HN 0.918 nan 8.280 nan 0.000 0.530 173 T N -0.748 113.889 114.554 0.138 0.000 2.771 173 T HA -0.292 4.057 4.350 -0.000 0.000 0.262 173 T C 1.293 176.103 174.700 0.184 0.000 1.027 173 T CA 1.947 64.156 62.100 0.182 0.000 1.159 173 T CB -0.250 68.741 68.868 0.205 0.000 0.844 173 T HN 0.541 nan 8.240 nan 0.000 0.478 174 L N -1.505 119.688 121.223 -0.050 0.000 3.094 174 L HA 0.552 4.891 4.340 -0.000 0.000 0.254 174 L C 1.820 178.104 176.870 -0.977 0.000 1.298 174 L CA -0.617 53.893 54.840 -0.550 0.000 1.050 174 L CB -0.074 41.538 42.059 -0.746 0.000 1.420 174 L HN 0.044 nan 8.230 nan 0.000 0.548 175 R N 1.205 121.391 120.500 -0.523 0.000 2.235 175 R HA -0.090 4.249 4.340 -0.000 0.000 0.213 175 R C 1.815 177.746 176.300 -0.614 0.000 1.059 175 R CA 1.361 57.073 56.100 -0.648 0.000 0.997 175 R CB -0.289 29.937 30.300 -0.123 0.000 0.884 175 R HN 0.683 nan 8.270 nan 0.000 0.462 176 F N -0.434 119.304 119.950 -0.353 0.000 2.373 176 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 176 F C 1.231 176.856 175.800 -0.292 0.000 1.080 176 F CA 0.518 58.366 58.000 -0.255 0.000 1.417 176 F CB -0.528 38.366 39.000 -0.176 0.000 1.070 176 F HN -0.084 nan 8.300 nan 0.000 0.546 177 L N 0.049 120.731 121.223 -0.902 0.000 2.456 177 L HA -0.101 4.238 4.340 -0.000 0.000 0.224 177 L C 2.309 178.986 176.870 -0.322 0.000 1.148 177 L CA 1.012 55.501 54.840 -0.585 0.000 0.825 177 L CB -0.743 40.887 42.059 -0.715 0.000 0.937 177 L HN 0.310 nan 8.230 nan 0.000 0.450 178 Q N -1.016 118.590 119.800 -0.324 0.000 2.396 178 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 178 Q C 2.174 178.125 176.000 -0.081 0.000 0.906 178 Q CA -0.059 55.654 55.803 -0.150 0.000 0.927 178 Q CB 0.268 28.937 28.738 -0.115 0.000 1.069 178 Q HN 0.391 nan 8.270 nan 0.000 0.523 179 L N 1.671 122.853 121.223 -0.069 0.000 2.010 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 179 L C -0.870 175.991 176.870 -0.015 0.000 1.077 179 L CA 2.370 57.199 54.840 -0.018 0.000 0.773 179 L CB -1.495 40.580 42.059 0.027 0.000 0.892 179 L HN 0.103 nan 8.230 nan 0.000 0.436 180 P HA -0.200 nan 4.420 nan 0.000 0.214 180 P C 1.518 178.809 177.300 -0.015 0.000 1.169 180 P CA 1.802 64.893 63.100 -0.015 0.000 0.908 180 P CB -0.199 31.490 31.700 -0.019 0.000 0.791 181 N N -1.438 117.251 118.700 -0.019 0.000 2.309 181 N HA -0.095 4.644 4.740 -0.000 0.000 0.182 181 N C 1.343 176.846 175.510 -0.012 0.000 1.018 181 N CA 1.414 54.456 53.050 -0.014 0.000 0.876 181 N CB -0.297 38.182 38.487 -0.013 0.000 0.972 181 N HN 0.077 nan 8.380 nan 0.000 0.434 182 T N 1.379 115.925 114.554 -0.015 0.000 2.867 182 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 182 T C 2.028 176.723 174.700 -0.009 0.000 1.057 182 T CA 0.565 62.658 62.100 -0.012 0.000 1.136 182 T CB 0.112 68.971 68.868 -0.015 0.000 0.874 182 T HN 0.172 nan 8.240 nan 0.000 0.466 183 L N 1.271 122.489 121.223 -0.009 0.000 2.049 183 L HA -0.061 4.278 4.340 -0.000 0.000 0.203 183 L C 3.003 179.869 176.870 -0.006 0.000 1.074 183 L CA 1.353 56.188 54.840 -0.007 0.000 0.749 183 L CB -0.858 41.198 42.059 -0.006 0.000 0.907 183 L HN 0.358 nan 8.230 nan 0.000 0.439 184 S N 0.221 115.917 115.700 -0.007 0.000 2.372 184 S HA -0.286 4.184 4.470 -0.000 0.000 0.227 184 S C 2.018 176.615 174.600 -0.005 0.000 1.044 184 S CA 1.513 59.709 58.200 -0.006 0.000 1.050 184 S CB -0.393 62.803 63.200 -0.006 0.000 0.901 184 S HN 0.186 nan 8.310 nan 0.000 0.447 185 K N 1.273 121.670 120.400 -0.006 0.000 2.063 185 K HA 0.181 4.501 4.320 -0.000 0.000 0.208 185 K C 2.098 178.695 176.600 -0.005 0.000 1.048 185 K CA 1.377 57.661 56.287 -0.005 0.000 0.928 185 K CB -0.918 31.578 32.500 -0.006 0.000 0.713 185 K HN 0.453 nan 8.250 nan 0.000 0.442 186 L N -0.079 121.141 121.223 -0.005 0.000 2.023 186 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 186 L C 1.991 178.859 176.870 -0.004 0.000 1.073 186 L CA 0.935 55.773 54.840 -0.004 0.000 0.745 186 L CB -0.178 41.878 42.059 -0.004 0.000 0.900 186 L HN 0.151 nan 8.230 nan 0.000 0.435 187 L N -0.099 121.122 121.223 -0.004 0.000 2.187 187 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 187 L C 2.583 179.451 176.870 -0.003 0.000 1.100 187 L CA 1.641 56.479 54.840 -0.004 0.000 0.765 187 L CB -0.594 41.462 42.059 -0.004 0.000 0.904 187 L HN 0.466 nan 8.230 nan 0.000 0.437 188 E N 0.725 120.923 120.200 -0.003 0.000 2.072 188 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 188 E C 2.380 178.979 176.600 -0.003 0.000 0.982 188 E CA 1.301 57.699 56.400 -0.003 0.000 0.803 188 E CB -0.217 29.481 29.700 -0.003 0.000 0.755 188 E HN 0.335 nan 8.360 nan 0.000 0.453 189 K N 0.714 121.112 120.400 -0.003 0.000 2.026 189 K HA -0.097 4.222 4.320 -0.000 0.000 0.208 189 K C 2.304 178.903 176.600 -0.002 0.000 1.048 189 K CA 1.889 58.175 56.287 -0.002 0.000 0.929 189 K CB -1.972 30.527 32.500 -0.003 0.000 0.713 189 K HN 0.426 nan 8.250 nan 0.000 0.439 190 F N 1.782 121.730 119.950 -0.002 0.000 2.722 190 F HA 0.408 4.935 4.527 -0.000 0.000 0.298 190 F C 1.446 177.245 175.800 -0.002 0.000 1.175 190 F CA 0.423 58.422 58.000 -0.002 0.000 1.462 190 F CB -1.070 37.929 39.000 -0.002 0.000 1.111 190 F HN 0.550 nan 8.300 nan 0.000 0.592 212 I N 1.061 121.629 120.570 -0.003 0.000 2.093 212 I HA -0.276 3.894 4.170 -0.000 0.000 0.239 212 I C 2.882 178.997 176.117 -0.004 0.000 1.026 212 I CA 2.826 64.125 61.300 -0.003 0.000 1.295 212 I CB -0.224 37.775 38.000 -0.002 0.000 1.007 212 I HN 0.483 nan 8.210 nan 0.000 0.401 213 S N 0.359 116.057 115.700 -0.003 0.000 2.407 213 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 213 S C 1.899 176.496 174.600 -0.004 0.000 1.036 213 S CA 1.838 60.036 58.200 -0.004 0.000 1.013 213 S CB -0.603 62.595 63.200 -0.003 0.000 0.820 213 S HN 0.644 nan 8.310 nan 0.000 0.476 214 G N 0.577 109.374 108.800 -0.004 0.000 2.494 214 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 214 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 214 G C 1.585 176.481 174.900 -0.007 0.000 1.140 214 G CA 0.172 45.269 45.100 -0.005 0.000 0.801 214 G HN 0.380 nan 8.290 nan 0.000 0.536 215 K N 0.369 120.765 120.400 -0.007 0.000 2.167 215 K HA 0.202 4.521 4.320 -0.000 0.000 0.203 215 K C 2.395 178.989 176.600 -0.010 0.000 1.052 215 K CA 0.235 56.517 56.287 -0.009 0.000 0.956 215 K CB -0.363 32.132 32.500 -0.008 0.000 0.735 215 K HN 0.326 nan 8.250 nan 0.000 0.451 216 L N 1.064 122.282 121.223 -0.008 0.000 2.056 216 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 216 L C 2.103 178.967 176.870 -0.009 0.000 1.078 216 L CA 0.933 55.769 54.840 -0.008 0.000 0.749 216 L CB -0.409 41.646 42.059 -0.006 0.000 0.901 216 L HN 0.202 nan 8.230 nan 0.000 0.433 217 N N -0.230 118.465 118.700 -0.008 0.000 2.331 217 N HA -0.190 4.550 4.740 -0.000 0.000 0.180 217 N C 1.740 177.243 175.510 -0.011 0.000 1.019 217 N CA 0.913 53.958 53.050 -0.009 0.000 0.881 217 N CB 0.165 38.648 38.487 -0.007 0.000 0.972 217 N HN 0.415 nan 8.380 nan 0.000 0.435 218 E N 0.436 120.629 120.200 -0.012 0.000 2.158 218 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 218 E C 1.906 178.494 176.600 -0.019 0.000 0.982 218 E CA 0.284 56.675 56.400 -0.014 0.000 0.823 218 E CB 0.164 29.856 29.700 -0.014 0.000 0.766 218 E HN 0.112 nan 8.360 nan 0.000 0.468 219 L N 1.749 122.961 121.223 -0.019 0.000 2.044 219 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 219 L C 2.345 179.202 176.870 -0.021 0.000 1.075 219 L CA 1.840 56.666 54.840 -0.024 0.000 0.747 219 L CB -0.446 41.601 42.059 -0.021 0.000 0.903 219 L HN -0.078 nan 8.230 nan 0.000 0.435 220 K N -0.503 119.888 120.400 -0.015 0.000 2.152 220 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 220 K C 1.837 178.428 176.600 -0.016 0.000 1.048 220 K CA 1.377 57.657 56.287 -0.012 0.000 0.933 220 K CB -0.175 32.319 32.500 -0.010 0.000 0.721 220 K HN 0.455 nan 8.250 nan 0.000 0.447 221 A N 0.907 123.717 122.820 -0.018 0.000 2.016 221 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 221 A C 1.546 179.114 177.584 -0.028 0.000 1.162 221 A CA 1.372 53.397 52.037 -0.019 0.000 0.662 221 A CB -0.462 18.528 19.000 -0.016 0.000 0.812 221 A HN 0.510 nan 8.150 nan 0.000 0.450 222 N N -0.252 118.428 118.700 -0.033 0.000 2.250 222 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 222 N C 1.413 176.889 175.510 -0.057 0.000 1.017 222 N CA 1.124 54.146 53.050 -0.047 0.000 0.866 222 N CB -0.063 38.393 38.487 -0.052 0.000 0.985 222 N HN 0.242 nan 8.380 nan 0.000 0.429 223 V N 1.639 121.531 119.914 -0.038 0.000 2.548 223 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 223 V C 1.800 177.876 176.094 -0.030 0.000 1.055 223 V CA 1.510 63.804 62.300 -0.011 0.000 1.065 223 V CB -0.373 31.478 31.823 0.046 0.000 0.681 223 V HN 0.278 nan 8.190 nan 0.000 0.462 224 E N 0.360 120.540 120.200 -0.033 0.000 2.274 224 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 224 E C 2.296 178.868 176.600 -0.047 0.000 0.996 224 E CA 1.504 57.883 56.400 -0.035 0.000 0.840 224 E CB -0.106 29.580 29.700 -0.023 0.000 0.772 224 E HN 0.822 nan 8.360 nan 0.000 0.491 225 T N -0.997 113.523 114.554 -0.057 0.000 2.942 225 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 225 T C 1.966 176.599 174.700 -0.111 0.000 1.062 225 T CA 0.355 62.419 62.100 -0.059 0.000 1.139 225 T CB -0.200 68.639 68.868 -0.047 0.000 0.883 225 T HN 0.038 nan 8.240 nan 0.000 0.468 226 I N 0.977 121.439 120.570 -0.180 0.000 2.202 226 I HA -0.064 4.105 4.170 -0.000 0.000 0.242 226 I C 3.126 179.028 176.117 -0.358 0.000 1.091 226 I CA 1.052 62.115 61.300 -0.395 0.000 1.368 226 I CB -0.344 37.385 38.000 -0.452 0.000 1.058 226 I HN 0.127 nan 8.210 nan 0.000 0.410 227 R N 0.401 120.798 120.500 -0.172 0.000 2.127 227 R HA -0.251 4.088 4.340 -0.000 0.000 0.238 227 R C 2.279 178.572 176.300 -0.013 0.000 1.134 227 R CA 1.442 57.501 56.100 -0.069 0.000 0.975 227 R CB -0.361 29.911 30.300 -0.047 0.000 0.865 227 R HN 0.316 nan 8.270 nan 0.000 0.447 228 Q N 0.836 120.620 119.800 -0.028 0.000 2.112 228 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 228 Q C 1.949 177.986 176.000 0.062 0.000 0.987 228 Q CA 1.894 57.706 55.803 0.014 0.000 0.858 228 Q CB -0.011 28.730 28.738 0.004 0.000 0.905 228 Q HN 0.218 nan 8.270 nan 0.000 0.420 229 Q N -1.409 118.424 119.800 0.054 0.000 2.036 229 Q HA 0.004 4.344 4.340 -0.000 0.000 0.195 229 Q C 1.355 177.577 176.000 0.370 0.000 0.971 229 Q CA 1.246 57.163 55.803 0.190 0.000 0.826 229 Q CB -0.229 28.577 28.738 0.113 0.000 0.896 229 Q HN 0.407 nan 8.270 nan 0.000 0.449 230 F N -0.135 119.818 119.950 0.005 0.000 2.583 230 F HA -0.030 4.496 4.527 -0.000 0.000 0.297 230 F C 1.794 177.608 175.800 0.023 0.000 1.131 230 F CA 0.969 58.975 58.000 0.010 0.000 1.467 230 F CB -0.582 38.348 39.000 -0.116 0.000 1.097 230 F HN 0.087 nan 8.300 nan 0.000 0.586 231 T N -1.769 112.910 114.554 0.207 0.000 3.040 231 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 231 T C 0.284 175.048 174.700 0.106 0.000 1.058 231 T CA -0.026 62.144 62.100 0.117 0.000 0.988 231 T CB -0.068 68.841 68.868 0.068 0.000 0.993 231 T HN -0.055 nan 8.240 nan 0.000 0.519 232 D N 1.923 122.405 120.400 0.136 0.000 2.339 232 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 232 D C -1.838 174.524 176.300 0.104 0.000 1.183 232 D CA -2.399 51.664 54.000 0.105 0.000 0.859 232 D CB 1.863 42.729 40.800 0.110 0.000 1.067 232 D HN -0.002 nan 8.370 nan 0.000 0.484 233 P HA -0.122 nan 4.420 nan 0.000 0.217 233 P C 0.557 177.889 177.300 0.054 0.000 1.148 233 P CA 0.986 64.140 63.100 0.089 0.000 0.828 233 P CB 0.353 32.092 31.700 0.065 0.000 0.783 234 D N -1.618 118.749 120.400 -0.054 0.000 2.317 234 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 234 D C 1.816 177.809 176.300 -0.512 0.000 0.966 234 D CA 0.775 54.609 54.000 -0.276 0.000 0.876 234 D CB 0.036 40.754 40.800 -0.137 0.000 0.927 234 D HN 0.258 nan 8.370 nan 0.000 0.519 235 L N -0.308 120.826 121.223 -0.149 0.000 2.316 235 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 235 L C 1.153 178.175 176.870 0.253 0.000 1.070 235 L CA 0.511 55.370 54.840 0.031 0.000 0.820 235 L CB 0.375 42.567 42.059 0.221 0.000 0.992 235 L HN -0.039 nan 8.230 nan 0.000 0.466 236 T N -2.329 112.419 114.554 0.324 0.000 2.923 236 T HA 0.497 4.847 4.350 -0.000 0.000 0.311 236 T C -0.771 174.139 174.700 0.350 0.000 1.183 236 T CA -0.384 61.966 62.100 0.416 0.000 1.020 236 T CB 2.767 71.870 68.868 0.392 0.000 1.165 236 T HN -0.065 nan 8.240 nan 0.000 0.482 237 T N 2.197 116.942 114.554 0.318 0.000 2.843 237 T HA 0.671 5.021 4.350 -0.000 0.000 0.302 237 T C -2.156 172.697 174.700 0.255 0.000 1.232 237 T CA -0.666 61.573 62.100 0.232 0.000 1.009 237 T CB 1.451 70.395 68.868 0.127 0.000 1.254 237 T HN 0.629 nan 8.240 nan 0.000 0.504 238 F N 3.297 123.294 119.950 0.079 0.000 2.493 238 F HA 0.665 5.192 4.527 -0.000 0.000 0.329 238 F C -0.473 175.358 175.800 0.051 0.000 1.126 238 F CA -0.758 57.298 58.000 0.094 0.000 0.937 238 F CB 1.407 40.431 39.000 0.040 0.000 1.146 238 F HN 0.415 nan 8.300 nan 0.000 0.442 239 V N 5.814 125.714 119.914 -0.022 0.000 2.370 239 V HA 0.511 4.630 4.120 -0.000 0.000 0.283 239 V C -0.647 175.532 176.094 0.143 0.000 1.023 239 V CA -0.632 61.721 62.300 0.088 0.000 0.857 239 V CB 0.498 32.312 31.823 -0.015 0.000 0.985 239 V HN 0.909 nan 8.190 nan 0.000 0.443 240 C N 5.367 124.842 119.300 0.293 0.000 2.534 240 C HA 0.773 5.232 4.460 -0.000 0.000 0.385 240 C C 0.355 175.420 174.990 0.124 0.000 1.264 240 C CA -0.516 58.666 59.018 0.272 0.000 2.342 240 C CB 0.486 28.325 27.740 0.165 0.000 2.564 240 C HN 0.830 nan 8.230 nan 0.000 0.603 241 V N 1.734 121.710 119.914 0.104 0.000 2.735 241 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 241 V C 0.046 176.166 176.094 0.044 0.000 1.061 241 V CA -0.304 62.035 62.300 0.064 0.000 0.913 241 V CB 1.285 33.143 31.823 0.058 0.000 1.005 241 V HN 1.260 nan 8.190 nan 0.000 0.428 242 C N 3.842 123.161 119.300 0.032 0.000 3.306 242 C HA 0.846 5.306 4.460 -0.000 0.000 0.335 242 C C -1.233 173.769 174.990 0.020 0.000 1.382 242 C CA -0.733 58.294 59.018 0.014 0.000 1.254 242 C CB 0.943 28.675 27.740 -0.013 0.000 1.555 242 C HN 0.951 nan 8.230 nan 0.000 0.463 243 I N 1.235 121.810 120.570 0.009 0.000 2.607 243 I HA 0.646 4.815 4.170 -0.000 0.000 0.305 243 I C 0.688 176.804 176.117 -0.002 0.000 0.995 243 I CA -0.274 61.034 61.300 0.013 0.000 1.148 243 I CB 2.053 40.060 38.000 0.012 0.000 1.323 243 I HN 0.916 nan 8.210 nan 0.000 0.461 244 S N 5.184 120.892 115.700 0.013 0.000 4.175 244 S HA 0.256 4.726 4.470 -0.000 0.000 0.193 244 S C -0.212 174.376 174.600 -0.021 0.000 1.373 244 S CA -0.094 58.120 58.200 0.023 0.000 0.908 244 S CB -1.148 62.078 63.200 0.043 0.000 1.547 244 S HN 0.655 nan 8.310 nan 0.000 0.440 245 E N 0.626 120.743 120.200 -0.139 0.000 2.369 245 E HA 0.260 4.609 4.350 -0.000 0.000 0.270 245 E C 0.027 176.326 176.600 -0.502 0.000 0.909 245 E CA -0.775 55.441 56.400 -0.308 0.000 0.775 245 E CB 0.961 30.586 29.700 -0.126 0.000 1.270 245 E HN 0.396 nan 8.360 nan 0.000 0.445 246 F N 1.883 121.293 119.950 -0.900 0.000 2.043 246 F HA -0.256 4.271 4.527 -0.001 0.000 0.297 246 F C 1.653 177.388 175.800 -0.108 0.000 1.121 246 F CA 1.818 59.473 58.000 -0.575 0.000 1.199 246 F CB -0.002 38.777 39.000 -0.368 0.000 0.968 246 F HN 0.417 nan 8.300 nan 0.000 0.478 247 L N -0.771 120.521 121.223 0.115 0.000 2.131 247 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 247 L C 2.700 179.561 176.870 -0.015 0.000 1.092 247 L CA 1.422 56.310 54.840 0.080 0.000 0.759 247 L CB -0.927 41.203 42.059 0.118 0.000 0.903 247 L HN 0.269 nan 8.230 nan 0.000 0.435 248 S N 0.250 115.918 115.700 -0.053 0.000 2.387 248 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 248 S C 1.912 176.460 174.600 -0.087 0.000 1.026 248 S CA 0.988 59.156 58.200 -0.054 0.000 0.972 248 S CB -0.123 63.047 63.200 -0.050 0.000 0.814 248 S HN 0.324 nan 8.310 nan 0.000 0.477 249 L N 0.406 121.545 121.223 -0.140 0.000 2.056 249 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 249 L C 1.878 178.583 176.870 -0.274 0.000 1.078 249 L CA 1.894 56.627 54.840 -0.178 0.000 0.749 249 L CB -0.877 41.069 42.059 -0.187 0.000 0.901 249 L HN 0.355 nan 8.230 nan 0.000 0.433 250 Y N -0.155 119.959 120.300 -0.310 0.000 2.314 250 Y HA -0.157 4.392 4.550 -0.001 0.000 0.293 250 Y C 2.619 178.434 175.900 -0.143 0.000 1.129 250 Y CA 1.464 59.408 58.100 -0.260 0.000 1.201 250 Y CB -0.283 37.950 38.460 -0.378 0.000 0.999 250 Y HN 0.365 nan 8.280 nan 0.000 0.541 251 E N -0.097 120.096 120.200 -0.011 0.000 2.072 251 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 251 E C 1.944 178.506 176.600 -0.063 0.000 0.985 251 E CA 2.121 58.510 56.400 -0.019 0.000 0.801 251 E CB -0.583 29.112 29.700 -0.009 0.000 0.750 251 E HN 0.277 nan 8.360 nan 0.000 0.452 252 T N 1.038 115.535 114.554 -0.095 0.000 2.867 252 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 252 T C 1.510 176.111 174.700 -0.165 0.000 1.057 252 T CA 1.210 63.231 62.100 -0.131 0.000 1.136 252 T CB -0.177 68.595 68.868 -0.159 0.000 0.874 252 T HN 0.155 nan 8.240 nan 0.000 0.466 253 E N 1.310 121.419 120.200 -0.152 0.000 2.072 253 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 253 E C 2.407 178.946 176.600 -0.102 0.000 0.985 253 E CA 0.798 57.127 56.400 -0.118 0.000 0.801 253 E CB -0.197 29.386 29.700 -0.194 0.000 0.750 253 E HN 0.369 nan 8.360 nan 0.000 0.452 254 R N 0.620 121.069 120.500 -0.085 0.000 2.083 254 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 254 R C 2.648 178.883 176.300 -0.109 0.000 1.137 254 R CA 1.218 57.279 56.100 -0.065 0.000 0.951 254 R CB -0.564 29.721 30.300 -0.024 0.000 0.851 254 R HN 0.220 nan 8.270 nan 0.000 0.434 255 L N 0.777 121.923 121.223 -0.128 0.000 2.012 255 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 255 L C 2.364 179.075 176.870 -0.264 0.000 1.073 255 L CA 1.492 56.215 54.840 -0.196 0.000 0.748 255 L CB -0.213 41.741 42.059 -0.175 0.000 0.891 255 L HN 0.324 nan 8.230 nan 0.000 0.431 256 I N -0.643 119.804 120.570 -0.205 0.000 2.226 256 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 256 I C 2.645 178.665 176.117 -0.161 0.000 1.100 256 I CA 0.877 62.077 61.300 -0.168 0.000 1.374 256 I CB -0.302 37.637 38.000 -0.103 0.000 1.057 256 I HN 0.379 nan 8.210 nan 0.000 0.413 257 Q N 0.441 120.155 119.800 -0.143 0.000 2.084 257 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 257 Q C 2.017 177.870 176.000 -0.245 0.000 0.978 257 Q CA 1.664 57.382 55.803 -0.141 0.000 0.844 257 Q CB -0.473 28.203 28.738 -0.104 0.000 0.898 257 Q HN 0.597 nan 8.270 nan 0.000 0.426 258 E N 0.605 120.613 120.200 -0.320 0.000 2.051 258 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 258 E C 2.121 178.190 176.600 -0.885 0.000 0.991 258 E CA 0.746 56.813 56.400 -0.554 0.000 0.799 258 E CB -0.056 29.383 29.700 -0.435 0.000 0.748 258 E HN 0.289 nan 8.360 nan 0.000 0.449 259 L N 0.662 121.510 121.223 -0.625 0.000 2.131 259 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 259 L C 2.585 179.254 176.870 -0.336 0.000 1.092 259 L CA 0.788 55.312 54.840 -0.528 0.000 0.759 259 L CB -0.330 41.454 42.059 -0.460 0.000 0.903 259 L HN 0.259 nan 8.230 nan 0.000 0.435 260 I N -0.181 120.232 120.570 -0.262 0.000 2.315 260 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 260 I C 2.677 178.708 176.117 -0.142 0.000 1.117 260 I CA 1.523 62.736 61.300 -0.145 0.000 1.404 260 I CB -0.228 37.717 38.000 -0.092 0.000 1.071 260 I HN 0.349 nan 8.210 nan 0.000 0.419 261 S N -0.296 115.263 115.700 -0.235 0.000 2.507 261 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 261 S C 1.599 176.193 174.600 -0.010 0.000 0.988 261 S CA 0.750 58.855 58.200 -0.158 0.000 0.944 261 S CB -0.578 62.492 63.200 -0.217 0.000 0.762 261 S HN 0.563 nan 8.310 nan 0.000 0.526 262 Y N 0.985 121.205 120.300 -0.133 0.000 2.449 262 Y HA 0.201 4.751 4.550 -0.001 0.000 0.254 262 Y C 0.264 176.086 175.900 -0.130 0.000 1.140 262 Y CA -0.515 57.487 58.100 -0.164 0.000 1.272 262 Y CB 0.309 38.620 38.460 -0.247 0.000 1.114 262 Y HN 0.195 nan 8.280 nan 0.000 0.525 263 D N 0.779 121.202 120.400 0.038 0.000 3.017 263 D HA -0.198 4.441 4.640 -0.000 0.000 0.220 263 D C -0.073 176.237 176.300 0.018 0.000 1.141 263 D CA 0.755 54.764 54.000 0.015 0.000 0.848 263 D CB -1.359 39.452 40.800 0.019 0.000 1.102 263 D HN 0.366 nan 8.370 nan 0.000 0.427 264 M N 1.235 120.836 119.600 0.001 0.000 2.264 264 M HA 0.323 4.803 4.480 -0.000 0.000 0.352 264 M C -0.239 176.061 176.300 -0.000 0.000 1.173 264 M CA -0.333 54.967 55.300 -0.000 0.000 1.075 264 M CB 1.415 33.986 32.600 -0.048 0.000 1.621 264 M HN -0.122 nan 8.290 nan 0.000 0.457 265 D N 3.053 123.479 120.400 0.044 0.000 2.425 265 D HA 0.381 5.021 4.640 -0.000 0.000 0.247 265 D C -1.315 175.008 176.300 0.038 0.000 1.147 265 D CA 0.198 54.220 54.000 0.038 0.000 0.879 265 D CB 0.643 41.492 40.800 0.083 0.000 1.179 265 D HN 0.431 nan 8.370 nan 0.000 0.456 266 V N 3.912 123.801 119.914 -0.042 0.000 2.462 266 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 266 V C 0.126 176.008 176.094 -0.354 0.000 1.020 266 V CA -0.860 61.413 62.300 -0.045 0.000 0.857 266 V CB 1.257 33.093 31.823 0.021 0.000 1.013 266 V HN 0.582 nan 8.190 nan 0.000 0.431 267 N N 1.886 120.417 118.700 -0.281 0.000 2.118 267 N HA 0.177 4.917 4.740 -0.000 0.000 0.226 267 N C -0.229 175.211 175.510 -0.116 0.000 1.305 267 N CA 0.126 52.877 53.050 -0.498 0.000 0.890 267 N CB 0.988 39.373 38.487 -0.169 0.000 1.118 267 N HN 0.652 nan 8.380 nan 0.000 0.511 268 S N 0.067 115.828 115.700 0.102 0.000 2.547 268 S HA 0.594 5.063 4.470 -0.000 0.000 0.281 268 S C -0.851 173.902 174.600 0.255 0.000 1.118 268 S CA -0.595 57.743 58.200 0.230 0.000 0.947 268 S CB 1.958 65.221 63.200 0.104 0.000 1.053 268 S HN 0.096 nan 8.310 nan 0.000 0.482 269 I N 2.629 123.334 120.570 0.224 0.000 2.512 269 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 269 I C -1.122 175.054 176.117 0.099 0.000 1.069 269 I CA -0.521 60.849 61.300 0.116 0.000 1.056 269 I CB 1.589 39.588 38.000 -0.003 0.000 1.229 269 I HN 0.493 nan 8.210 nan 0.000 0.429 270 I N 6.653 127.270 120.570 0.077 0.000 2.315 270 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 270 I C -0.402 175.756 176.117 0.069 0.000 1.006 270 I CA -0.731 60.613 61.300 0.074 0.000 1.265 270 I CB 1.627 39.663 38.000 0.061 0.000 1.387 270 I HN 0.190 nan 8.210 nan 0.000 0.475 271 V N 7.124 127.086 119.914 0.080 0.000 2.294 271 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 271 V C 0.298 176.443 176.094 0.086 0.000 1.027 271 V CA -0.739 61.604 62.300 0.073 0.000 0.823 271 V CB 0.612 32.480 31.823 0.075 0.000 1.030 271 V HN 0.662 nan 8.190 nan 0.000 0.457 272 N N 2.792 121.540 118.700 0.081 0.000 2.405 272 N HA 0.255 4.994 4.740 -0.000 0.000 0.269 272 N C 0.558 176.111 175.510 0.071 0.000 1.249 272 N CA -0.387 52.722 53.050 0.098 0.000 0.974 272 N CB 0.380 38.927 38.487 0.100 0.000 1.204 272 N HN 0.647 nan 8.380 nan 0.000 0.565 273 Q N -1.142 118.700 119.800 0.070 0.000 2.461 273 Q HA -0.205 4.135 4.340 -0.000 0.000 0.273 273 Q C -0.889 175.132 176.000 0.036 0.000 1.163 273 Q CA 0.277 56.105 55.803 0.042 0.000 0.929 273 Q CB -1.198 27.559 28.738 0.031 0.000 1.334 273 Q HN 0.273 nan 8.270 nan 0.000 0.499 274 L N 1.347 122.581 121.223 0.018 0.000 2.361 274 L HA 0.231 4.570 4.340 -0.000 0.000 0.278 274 L C 0.313 177.088 176.870 -0.160 0.000 1.113 274 L CA 0.315 55.105 54.840 -0.084 0.000 0.849 274 L CB 0.786 42.689 42.059 -0.259 0.000 1.155 274 L HN 0.290 nan 8.230 nan 0.000 0.452 275 L N 1.194 122.360 121.223 -0.095 0.000 2.297 275 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 275 L C -0.587 175.920 176.870 -0.605 0.000 1.040 275 L CA -0.541 54.224 54.840 -0.126 0.000 0.867 275 L CB 0.129 42.199 42.059 0.018 0.000 1.244 275 L HN 0.284 nan 8.230 nan 0.000 0.433 276 F N 2.736 122.232 119.950 -0.756 0.000 2.626 276 F HA 0.239 4.766 4.527 -0.000 0.000 0.374 276 F C 1.879 177.105 175.800 -0.957 0.000 1.184 276 F CA 0.077 57.233 58.000 -1.407 0.000 1.339 276 F CB -0.205 38.423 39.000 -0.620 0.000 1.730 276 F HN 0.755 nan 8.300 nan 0.000 0.650 277 A N 0.040 122.356 122.820 -0.840 0.000 2.131 277 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 277 A C 2.234 179.675 177.584 -0.239 0.000 1.158 277 A CA 1.241 53.083 52.037 -0.324 0.000 0.665 277 A CB -0.504 18.433 19.000 -0.106 0.000 0.795 277 A HN 0.478 nan 8.150 nan 0.000 0.460 278 E N -0.119 119.835 120.200 -0.410 0.000 2.284 278 E HA -0.164 4.185 4.350 -0.000 0.000 0.200 278 E C 0.559 177.158 176.600 -0.002 0.000 1.008 278 E CA 1.489 57.869 56.400 -0.032 0.000 0.829 278 E CB -0.428 29.360 29.700 0.145 0.000 0.744 278 E HN 0.806 nan 8.360 nan 0.000 0.491 279 N N -1.533 117.139 118.700 -0.047 0.000 3.547 279 N HA 0.466 5.205 4.740 -0.000 0.000 0.203 279 N C -1.057 174.447 175.510 -0.010 0.000 1.410 279 N CA 0.166 53.208 53.050 -0.014 0.000 0.811 279 N CB -0.410 38.076 38.487 -0.002 0.000 1.665 279 N HN 0.234 nan 8.380 nan 0.000 0.686 280 D N -0.802 119.596 120.400 -0.003 0.000 2.552 280 D HA 0.963 5.603 4.640 -0.000 0.000 0.239 280 D C 0.283 176.557 176.300 -0.044 0.000 1.139 280 D CA 0.271 54.292 54.000 0.034 0.000 0.914 280 D CB 0.881 41.725 40.800 0.073 0.000 1.461 280 D HN 1.302 nan 8.370 nan 0.000 0.462 281 Q N -1.041 118.679 119.800 -0.132 0.000 2.304 281 Q HA 0.605 4.945 4.340 -0.000 0.000 0.260 281 Q C 1.121 176.933 176.000 -0.313 0.000 0.965 281 Q CA 1.288 56.939 55.803 -0.254 0.000 0.898 281 Q CB -0.706 27.804 28.738 -0.380 0.000 1.196 281 Q HN 2.391 nan 8.270 nan 0.000 0.402 282 E N -2.441 117.647 120.200 -0.187 0.000 3.496 282 E HA -0.176 4.174 4.350 -0.000 0.000 0.300 282 E C 0.344 176.880 176.600 -0.107 0.000 0.877 282 E CA 2.241 58.553 56.400 -0.145 0.000 1.050 282 E CB -2.744 26.846 29.700 -0.183 0.000 1.532 282 E HN 2.568 nan 8.360 nan 0.000 0.447 283 H N -1.876 117.138 119.070 -0.092 0.000 3.232 283 H HA 0.701 5.256 4.556 -0.000 0.000 0.254 283 H C 1.280 176.592 175.328 -0.027 0.000 1.213 283 H CA 1.353 57.372 56.048 -0.049 0.000 1.503 283 H CB -0.484 29.256 29.762 -0.035 0.000 1.563 283 H HN 1.376 nan 8.280 nan 0.000 0.490 284 N N 1.039 119.728 118.700 -0.018 0.000 2.631 284 N HA 0.061 4.800 4.740 -0.000 0.000 0.255 284 N C 1.390 176.905 175.510 0.007 0.000 1.037 284 N CA 0.460 53.506 53.050 -0.007 0.000 0.919 284 N CB -0.261 38.219 38.487 -0.013 0.000 1.708 284 N HN 0.976 nan 8.380 nan 0.000 0.530 285 C N 3.007 122.312 119.300 0.008 0.000 2.067 285 C HA 0.058 4.517 4.460 -0.000 0.000 0.408 285 C C 1.751 176.760 174.990 0.033 0.000 1.539 285 C CA 0.408 59.437 59.018 0.018 0.000 1.434 285 C CB -1.680 26.072 27.740 0.019 0.000 2.621 285 C HN 0.602 nan 8.230 nan 0.000 0.610 286 K N 3.912 124.331 120.400 0.032 0.000 2.148 286 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 286 K C 2.251 178.880 176.600 0.049 0.000 1.050 286 K CA 1.328 57.640 56.287 0.041 0.000 0.942 286 K CB -0.015 32.504 32.500 0.032 0.000 0.724 286 K HN 0.714 nan 8.250 nan 0.000 0.446 287 R N 0.603 121.128 120.500 0.041 0.000 2.083 287 R HA -0.119 4.220 4.340 -0.000 0.000 0.237 287 R C 2.521 178.858 176.300 0.062 0.000 1.137 287 R CA 1.655 57.781 56.100 0.044 0.000 0.951 287 R CB -0.479 29.842 30.300 0.035 0.000 0.851 287 R HN 0.209 nan 8.270 nan 0.000 0.434 288 C N 0.578 119.916 119.300 0.064 0.000 2.425 288 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 288 C C 2.582 177.651 174.990 0.133 0.000 1.280 288 C CA 0.504 59.574 59.018 0.086 0.000 1.744 288 C CB -0.616 27.163 27.740 0.066 0.000 1.989 288 C HN 0.500 nan 8.230 nan 0.000 0.491 289 Q N 0.942 120.815 119.800 0.121 0.000 2.124 289 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 289 Q C 2.468 178.577 176.000 0.181 0.000 0.977 289 Q CA 1.859 57.765 55.803 0.172 0.000 0.850 289 Q CB -0.932 27.880 28.738 0.124 0.000 0.901 289 Q HN 0.729 nan 8.270 nan 0.000 0.429 290 A N 1.522 124.412 122.820 0.116 0.000 1.877 290 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 290 A C 2.229 179.869 177.584 0.093 0.000 1.186 290 A CA 1.245 53.333 52.037 0.085 0.000 0.620 290 A CB -0.416 18.619 19.000 0.059 0.000 0.822 290 A HN 0.176 nan 8.150 nan 0.000 0.443 291 R N -1.415 119.155 120.500 0.115 0.000 2.083 291 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 291 R C 2.200 178.591 176.300 0.153 0.000 1.137 291 R CA 1.597 57.768 56.100 0.118 0.000 0.951 291 R CB -0.585 29.788 30.300 0.121 0.000 0.851 291 R HN 0.893 nan 8.270 nan 0.000 0.434 292 W N 2.224 123.529 121.300 0.007 0.000 2.318 292 W HA -0.283 4.376 4.660 -0.000 0.000 0.313 292 W C 1.894 178.413 176.519 -0.000 0.000 1.221 292 W CA 1.401 58.739 57.345 -0.012 0.000 1.266 292 W CB -0.171 29.288 29.460 -0.002 0.000 1.150 292 W HN 0.076 nan 8.180 nan 0.000 0.496 293 K N 0.276 120.598 120.400 -0.130 0.000 2.074 293 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 293 K C 2.339 178.803 176.600 -0.227 0.000 1.048 293 K CA 2.055 58.202 56.287 -0.233 0.000 0.926 293 K CB -0.674 31.791 32.500 -0.059 0.000 0.713 293 K HN 0.177 nan 8.250 nan 0.000 0.444 294 M N 0.837 120.380 119.600 -0.096 0.000 2.067 294 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 294 M C 1.974 178.272 176.300 -0.005 0.000 1.069 294 M CA 1.773 57.070 55.300 -0.005 0.000 1.117 294 M CB -0.194 32.452 32.600 0.076 0.000 1.334 294 M HN 0.229 nan 8.290 nan 0.000 0.407 295 Q N 0.162 119.914 119.800 -0.080 0.000 2.096 295 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 295 Q C 2.007 177.829 176.000 -0.296 0.000 0.982 295 Q CA 1.833 57.572 55.803 -0.107 0.000 0.850 295 Q CB -0.286 28.394 28.738 -0.097 0.000 0.901 295 Q HN 0.551 nan 8.270 nan 0.000 0.422 296 K N 1.010 121.021 120.400 -0.648 0.000 2.074 296 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 296 K C 2.083 178.486 176.600 -0.329 0.000 1.048 296 K CA 1.364 57.270 56.287 -0.635 0.000 0.926 296 K CB -0.090 31.945 32.500 -0.774 0.000 0.713 296 K HN 0.078 nan 8.250 nan 0.000 0.444 297 K N 0.167 120.393 120.400 -0.290 0.000 2.001 297 K HA -0.217 4.102 4.320 -0.000 0.000 0.214 297 K C 1.924 178.309 176.600 -0.359 0.000 1.050 297 K CA 1.882 57.970 56.287 -0.331 0.000 0.934 297 K CB -0.200 32.050 32.500 -0.417 0.000 0.718 297 K HN 0.158 nan 8.250 nan 0.000 0.443 298 Y N 0.738 120.990 120.300 -0.080 0.000 2.337 298 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 298 Y C 2.132 177.996 175.900 -0.060 0.000 1.123 298 Y CA 0.647 58.722 58.100 -0.043 0.000 1.201 298 Y CB -0.058 38.399 38.460 -0.005 0.000 1.011 298 Y HN 0.049 nan 8.280 nan 0.000 0.545 299 L N -0.041 121.197 121.223 0.027 0.000 2.079 299 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 299 L C 1.458 178.321 176.870 -0.011 0.000 1.081 299 L CA 1.513 56.355 54.840 0.003 0.000 0.752 299 L CB -0.285 41.741 42.059 -0.054 0.000 0.896 299 L HN 0.232 nan 8.230 nan 0.000 0.433 300 D N -1.055 119.308 120.400 -0.062 0.000 2.183 300 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 300 D C 2.258 178.519 176.300 -0.065 0.000 0.969 300 D CA 0.793 54.755 54.000 -0.064 0.000 0.842 300 D CB 0.059 40.803 40.800 -0.094 0.000 0.957 300 D HN 0.359 nan 8.370 nan 0.000 0.484 301 Q N -0.154 119.604 119.800 -0.070 0.000 2.083 301 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 301 Q C 2.290 178.239 176.000 -0.084 0.000 0.969 301 Q CA 0.655 56.413 55.803 -0.075 0.000 0.838 301 Q CB 0.086 28.802 28.738 -0.037 0.000 0.900 301 Q HN 0.347 nan 8.270 nan 0.000 0.436 302 I N 1.164 121.726 120.570 -0.012 0.000 2.208 302 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 302 I C 1.640 177.762 176.117 0.007 0.000 1.097 302 I CA 1.056 62.377 61.300 0.036 0.000 1.363 302 I CB -0.330 37.734 38.000 0.108 0.000 1.051 302 I HN 0.183 nan 8.210 nan 0.000 0.413 303 D N 0.468 120.871 120.400 0.004 0.000 2.144 303 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 303 D C 2.033 178.310 176.300 -0.039 0.000 0.978 303 D CA 1.312 55.318 54.000 0.010 0.000 0.833 303 D CB -0.066 40.747 40.800 0.022 0.000 0.961 303 D HN 0.467 nan 8.370 nan 0.000 0.470 304 E N 0.228 120.379 120.200 -0.082 0.000 2.158 304 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 304 E C 2.268 178.753 176.600 -0.191 0.000 0.982 304 E CA 0.306 56.642 56.400 -0.106 0.000 0.823 304 E CB -0.006 29.636 29.700 -0.098 0.000 0.766 304 E HN 0.170 nan 8.360 nan 0.000 0.468 305 L N -0.341 120.684 121.223 -0.329 0.000 2.072 305 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 305 L C 0.752 177.145 176.870 -0.795 0.000 1.079 305 L CA 0.853 55.308 54.840 -0.641 0.000 0.752 305 L CB 0.053 41.516 42.059 -0.994 0.000 0.906 305 L HN 0.228 nan 8.230 nan 0.000 0.436 306 Y N -0.891 119.278 120.300 -0.219 0.000 2.724 306 Y HA 0.122 4.672 4.550 -0.001 0.000 0.370 306 Y C 1.476 177.356 175.900 -0.032 0.000 0.978 306 Y CA -0.336 57.581 58.100 -0.305 0.000 1.443 306 Y CB -0.002 38.021 38.460 -0.728 0.000 1.386 306 Y HN 0.101 nan 8.280 nan 0.000 0.557 307 E N 0.854 121.097 120.200 0.071 0.000 2.085 307 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 307 E C 0.838 177.522 176.600 0.139 0.000 0.994 307 E CA 1.648 58.098 56.400 0.082 0.000 0.801 307 E CB 0.211 29.930 29.700 0.030 0.000 0.743 307 E HN 0.559 nan 8.360 nan 0.000 0.453 308 D N -0.540 119.991 120.400 0.218 0.000 2.348 308 D HA -0.031 4.608 4.640 -0.000 0.000 0.216 308 D C 0.060 176.466 176.300 0.176 0.000 0.970 308 D CA 0.514 54.620 54.000 0.176 0.000 0.889 308 D CB -0.101 40.802 40.800 0.171 0.000 0.912 308 D HN 0.107 nan 8.370 nan 0.000 0.524 309 F N -0.388 119.569 119.950 0.011 0.000 2.370 309 F HA 0.211 4.737 4.527 -0.001 0.000 0.319 309 F C 0.923 176.679 175.800 -0.074 0.000 1.129 309 F CA -0.889 57.114 58.000 0.006 0.000 1.109 309 F CB 0.711 39.757 39.000 0.076 0.000 1.262 309 F HN -0.205 nan 8.300 nan 0.000 0.534 310 H N 0.592 119.796 119.070 0.223 0.000 2.761 310 H HA 0.328 4.884 4.556 -0.001 0.000 0.284 310 H C -0.738 174.696 175.328 0.177 0.000 1.105 310 H CA -0.242 55.895 56.048 0.150 0.000 1.352 310 H CB 0.624 30.436 29.762 0.084 0.000 1.423 310 H HN 0.143 nan 8.280 nan 0.000 0.464 311 V N 5.554 125.609 119.914 0.235 0.000 2.277 311 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 311 V C -0.174 176.021 176.094 0.168 0.000 1.036 311 V CA -0.650 61.762 62.300 0.187 0.000 0.821 311 V CB 1.071 32.988 31.823 0.156 0.000 1.052 311 V HN 0.499 nan 8.190 nan 0.000 0.462 312 V N 6.384 126.392 119.914 0.157 0.000 2.385 312 V HA 0.535 4.654 4.120 -0.000 0.000 0.269 312 V C 0.091 176.270 176.094 0.142 0.000 1.043 312 V CA -0.572 61.814 62.300 0.144 0.000 0.906 312 V CB 1.301 33.194 31.823 0.116 0.000 0.995 312 V HN 0.782 nan 8.190 nan 0.000 0.467 313 K N 7.692 128.202 120.400 0.183 0.000 2.312 313 K HA 0.536 4.856 4.320 -0.000 0.000 0.287 313 K C -0.313 176.417 176.600 0.216 0.000 1.062 313 K CA 0.074 56.502 56.287 0.235 0.000 0.934 313 K CB 0.754 33.475 32.500 0.368 0.000 1.027 313 K HN 0.630 nan 8.250 nan 0.000 0.478 314 M N 5.167 124.863 119.600 0.160 0.000 2.311 314 M HA 0.347 4.827 4.480 -0.000 0.000 0.325 314 M C -2.385 173.971 176.300 0.094 0.000 1.061 314 M CA -3.015 52.317 55.300 0.054 0.000 0.957 314 M CB 1.654 34.285 32.600 0.052 0.000 1.646 314 M HN 0.327 nan 8.290 nan 0.000 0.434 315 P HA 0.096 nan 4.420 nan 0.000 0.268 315 P C -0.451 176.856 177.300 0.012 0.000 1.205 315 P CA -0.554 62.502 63.100 -0.073 0.000 0.771 315 P CB 0.742 31.878 31.700 -0.938 0.000 0.858 316 L N 4.484 125.726 121.223 0.031 0.000 2.456 316 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 316 L C -0.317 176.532 176.870 -0.036 0.000 1.189 316 L CA 0.165 55.011 54.840 0.010 0.000 0.846 316 L CB 0.046 42.121 42.059 0.027 0.000 1.111 316 L HN 0.513 nan 8.230 nan 0.000 0.475 317 C N 6.227 125.483 119.300 -0.073 0.000 3.188 317 C HA 0.736 5.196 4.460 -0.000 0.000 0.230 317 C C 0.672 175.616 174.990 -0.077 0.000 1.239 317 C CA -0.558 58.396 59.018 -0.108 0.000 1.494 317 C CB -1.232 26.370 27.740 -0.229 0.000 1.798 317 C HN 1.145 nan 8.230 nan 0.000 0.458 318 A N 3.559 126.374 122.820 -0.009 0.000 2.558 318 A HA 0.464 4.783 4.320 -0.000 0.000 0.262 318 A C 1.133 178.708 177.584 -0.015 0.000 1.049 318 A CA 1.670 53.709 52.037 0.002 0.000 0.804 318 A CB -0.747 18.277 19.000 0.041 0.000 0.957 318 A HN 2.331 nan 8.150 nan 0.000 0.520 319 G N 1.263 110.041 108.800 -0.036 0.000 2.278 319 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 319 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 319 G C -0.892 173.967 174.900 -0.069 0.000 1.329 319 G CA -0.039 45.036 45.100 -0.041 0.000 1.017 319 G HN 1.202 nan 8.290 nan 0.000 0.472 320 E N 0.402 120.558 120.200 -0.073 0.000 2.437 320 E HA 0.567 4.917 4.350 -0.000 0.000 0.238 320 E C 0.111 176.642 176.600 -0.116 0.000 0.969 320 E CA -0.727 55.620 56.400 -0.089 0.000 0.759 320 E CB 0.067 29.734 29.700 -0.055 0.000 1.283 320 E HN 0.579 nan 8.360 nan 0.000 0.416 321 I N 4.521 124.978 120.570 -0.188 0.000 2.948 321 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 321 I C 0.718 176.740 176.117 -0.158 0.000 1.181 321 I CA 0.821 61.991 61.300 -0.216 0.000 1.372 321 I CB -0.063 37.691 38.000 -0.411 0.000 1.443 321 I HN 0.293 nan 8.210 nan 0.000 0.554 322 R N 4.211 124.650 120.500 -0.101 0.000 2.744 322 R HA 0.718 5.058 4.340 -0.000 0.000 0.279 322 R C -0.361 175.916 176.300 -0.038 0.000 0.977 322 R CA -0.713 55.338 56.100 -0.081 0.000 0.906 322 R CB 2.289 32.560 30.300 -0.047 0.000 1.197 322 R HN 0.762 nan 8.270 nan 0.000 0.463 323 G N 1.551 110.339 108.800 -0.020 0.000 2.879 323 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 323 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 323 G C 0.107 175.068 174.900 0.102 0.000 1.115 323 G CA -0.372 44.771 45.100 0.073 0.000 0.770 323 G HN 0.550 nan 8.290 nan 0.000 0.601 324 L N 2.139 123.511 121.223 0.249 0.000 1.976 324 L HA -0.203 4.136 4.340 -0.000 0.000 0.223 324 L C 2.622 179.574 176.870 0.136 0.000 1.081 324 L CA 3.401 58.400 54.840 0.266 0.000 0.784 324 L CB -0.983 41.226 42.059 0.250 0.000 0.896 324 L HN 0.810 nan 8.230 nan 0.000 0.438 325 N N 0.134 118.893 118.700 0.098 0.000 2.023 325 N HA -0.242 4.498 4.740 -0.000 0.000 0.200 325 N C 1.604 177.152 175.510 0.063 0.000 1.048 325 N CA 2.060 55.151 53.050 0.068 0.000 0.872 325 N CB -0.696 37.823 38.487 0.054 0.000 1.070 325 N HN 0.475 nan 8.380 nan 0.000 0.441 326 N N 0.501 119.233 118.700 0.053 0.000 2.104 326 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 326 N C 1.908 177.466 175.510 0.080 0.000 1.024 326 N CA 0.682 53.764 53.050 0.054 0.000 0.853 326 N CB -0.467 38.028 38.487 0.014 0.000 1.008 326 N HN 0.264 nan 8.380 nan 0.000 0.424 327 L N 0.861 122.112 121.223 0.046 0.000 2.042 327 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 327 L C 2.768 179.707 176.870 0.115 0.000 1.076 327 L CA 1.731 56.608 54.840 0.063 0.000 0.749 327 L CB -0.876 41.145 42.059 -0.062 0.000 0.893 327 L HN 0.364 nan 8.230 nan 0.000 0.432 328 T N -2.600 112.002 114.554 0.081 0.000 2.777 328 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 328 T C 1.926 176.636 174.700 0.017 0.000 1.040 328 T CA 1.208 63.333 62.100 0.042 0.000 1.141 328 T CB -0.153 68.734 68.868 0.032 0.000 0.868 328 T HN 0.152 nan 8.240 nan 0.000 0.444 329 K N -0.409 120.022 120.400 0.052 0.000 2.063 329 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 329 K C 1.938 178.586 176.600 0.079 0.000 1.048 329 K CA 1.701 58.014 56.287 0.044 0.000 0.928 329 K CB -0.363 32.194 32.500 0.095 0.000 0.713 329 K HN 0.470 nan 8.250 nan 0.000 0.442 330 F N 0.862 120.830 119.950 0.030 0.000 2.187 330 F HA -0.126 4.401 4.527 -0.001 0.000 0.295 330 F C 2.305 178.151 175.800 0.077 0.000 1.091 330 F CA 1.498 59.577 58.000 0.132 0.000 1.308 330 F CB -0.551 38.492 39.000 0.071 0.000 1.030 330 F HN 0.039 nan 8.300 nan 0.000 0.487 331 S N 0.237 115.905 115.700 -0.053 0.000 2.419 331 S HA -0.335 4.135 4.470 -0.000 0.000 0.235 331 S C 2.115 176.559 174.600 -0.261 0.000 1.019 331 S CA 1.323 59.419 58.200 -0.173 0.000 0.982 331 S CB -1.134 62.037 63.200 -0.049 0.000 0.789 331 S HN 0.759 nan 8.310 nan 0.000 0.490 332 Q N 0.474 120.070 119.800 -0.340 0.000 2.152 332 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 332 Q C 1.271 176.956 176.000 -0.526 0.000 0.985 332 Q CA 1.732 57.258 55.803 -0.462 0.000 0.863 332 Q CB -0.411 27.949 28.738 -0.631 0.000 0.904 332 Q HN 0.760 nan 8.270 nan 0.000 0.422 333 F N 0.241 120.076 119.950 -0.191 0.000 2.771 333 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 333 F C 1.719 177.431 175.800 -0.146 0.000 1.177 333 F CA 0.231 58.139 58.000 -0.153 0.000 1.450 333 F CB 0.121 39.010 39.000 -0.185 0.000 1.114 333 F HN 0.079 nan 8.300 nan 0.000 0.587 334 L N -0.523 120.647 121.223 -0.087 0.000 2.270 334 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 334 L C 2.132 178.990 176.870 -0.020 0.000 1.104 334 L CA 0.832 55.639 54.840 -0.056 0.000 0.804 334 L CB -0.368 41.634 42.059 -0.094 0.000 0.937 334 L HN 0.167 nan 8.230 nan 0.000 0.450 335 N N 0.289 118.965 118.700 -0.040 0.000 2.278 335 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 335 N C 0.648 176.169 175.510 0.019 0.000 1.023 335 N CA 0.915 53.972 53.050 0.012 0.000 0.862 335 N CB 0.414 38.899 38.487 -0.003 0.000 1.003 335 N HN -0.037 nan 8.380 nan 0.000 0.431 336 K N 1.443 121.833 120.400 -0.016 0.000 2.425 336 K HA 0.067 4.387 4.320 -0.000 0.000 0.259 336 K C -0.814 175.847 176.600 0.102 0.000 0.978 336 K CA -0.652 55.638 56.287 0.005 0.000 0.883 336 K CB 0.707 33.182 32.500 -0.041 0.000 1.110 336 K HN 0.210 nan 8.250 nan 0.000 0.436 337 E N 3.757 124.023 120.200 0.110 0.000 2.653 337 E HA -0.232 4.117 4.350 -0.000 0.000 0.264 337 E C -0.619 176.111 176.600 0.217 0.000 0.949 337 E CA 0.320 56.817 56.400 0.161 0.000 0.953 337 E CB 0.129 29.899 29.700 0.118 0.000 0.925 337 E HN 0.439 nan 8.360 nan 0.000 0.475 338 Y N 2.759 123.103 120.300 0.074 0.000 2.411 338 Y HA 0.065 4.614 4.550 -0.000 0.000 0.333 338 Y C -0.000 175.761 175.900 -0.231 0.000 1.186 338 Y CA -0.059 57.956 58.100 -0.142 0.000 1.381 338 Y CB 0.763 38.945 38.460 -0.462 0.000 1.273 338 Y HN 0.514 nan 8.280 nan 0.000 0.546 339 N N 8.202 126.367 118.700 -0.893 0.000 2.518 339 N HA 0.246 4.985 4.740 -0.000 0.000 0.254 339 N C -2.140 172.665 175.510 -1.175 0.000 0.979 339 N CA -2.218 50.391 53.050 -0.735 0.000 0.930 339 N CB 1.733 39.990 38.487 -0.384 0.000 1.152 339 N HN 0.428 nan 8.380 nan 0.000 0.505 340 P HA -0.148 nan 4.420 nan 0.000 0.217 340 P C 1.483 178.519 177.300 -0.440 0.000 1.148 340 P CA 1.081 63.694 63.100 -0.813 0.000 0.828 340 P CB 0.786 32.101 31.700 -0.641 0.000 0.783 341 I N -0.522 119.847 120.570 -0.336 0.000 2.188 341 I HA -0.152 4.017 4.170 -0.000 0.000 0.237 341 I C 2.421 178.427 176.117 -0.185 0.000 1.073 341 I CA 1.753 62.940 61.300 -0.190 0.000 1.359 341 I CB -1.271 36.651 38.000 -0.131 0.000 1.083 341 I HN -0.046 nan 8.210 nan 0.000 0.412 342 T N 0.004 114.427 114.554 -0.220 0.000 2.737 342 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 342 T C 1.309 175.907 174.700 -0.170 0.000 1.038 342 T CA 1.280 63.282 62.100 -0.163 0.000 1.144 342 T CB -0.244 68.540 68.868 -0.140 0.000 0.866 342 T HN 0.257 nan 8.240 nan 0.000 0.434 343 D N 0.770 120.972 120.400 -0.329 0.000 2.349 343 D HA 0.117 4.756 4.640 -0.000 0.000 0.224 343 D C 2.150 178.336 176.300 -0.189 0.000 1.029 343 D CA 0.251 54.095 54.000 -0.260 0.000 0.879 343 D CB -0.460 40.075 40.800 -0.441 0.000 0.906 343 D HN 0.438 nan 8.370 nan 0.000 0.528 344 G N 2.142 110.823 108.800 -0.199 0.000 2.529 344 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 344 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 344 G C 1.697 176.612 174.900 0.025 0.000 1.177 344 G CA 0.667 45.732 45.100 -0.059 0.000 0.773 344 G HN 0.169 nan 8.290 nan 0.000 0.573 345 K N 0.370 120.834 120.400 0.106 0.000 2.127 345 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 345 K C 2.587 179.256 176.600 0.114 0.000 1.047 345 K CA 1.113 57.488 56.287 0.147 0.000 0.927 345 K CB -1.066 31.490 32.500 0.094 0.000 0.716 345 K HN 0.357 nan 8.250 nan 0.000 0.450 346 V N 2.435 122.407 119.914 0.097 0.000 2.358 346 V HA -0.212 3.907 4.120 -0.000 0.000 0.246 346 V C 2.364 178.523 176.094 0.108 0.000 1.047 346 V CA 1.842 64.231 62.300 0.148 0.000 1.035 346 V CB -0.689 31.318 31.823 0.307 0.000 0.658 346 V HN 0.339 nan 8.190 nan 0.000 0.452 347 I N -3.071 117.482 120.570 -0.029 0.000 2.617 347 I HA -0.125 4.045 4.170 -0.000 0.000 0.256 347 I C 2.229 178.238 176.117 -0.179 0.000 1.167 347 I CA 1.574 62.791 61.300 -0.139 0.000 1.469 347 I CB -0.608 37.182 38.000 -0.351 0.000 1.098 347 I HN 0.186 nan 8.210 nan 0.000 0.436 348 Y N 2.055 122.395 120.300 0.067 0.000 2.529 348 Y HA 0.108 4.658 4.550 -0.000 0.000 0.290 348 Y C 1.963 177.887 175.900 0.039 0.000 1.177 348 Y CA 0.218 58.342 58.100 0.040 0.000 1.305 348 Y CB -0.600 37.877 38.460 0.029 0.000 1.047 348 Y HN 0.344 nan 8.280 nan 0.000 0.522 349 E N -0.931 119.358 120.200 0.148 0.000 2.478 349 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 349 E C 0.895 177.544 176.600 0.082 0.000 1.045 349 E CA 0.352 56.816 56.400 0.107 0.000 0.868 349 E CB 0.169 29.924 29.700 0.093 0.000 0.885 349 E HN 0.333 nan 8.360 nan 0.000 0.505 350 L N -0.265 121.003 121.223 0.076 0.000 2.586 350 L HA 0.065 4.405 4.340 -0.000 0.000 0.204 350 L C 2.038 178.929 176.870 0.036 0.000 1.053 350 L CA 0.698 55.565 54.840 0.044 0.000 0.856 350 L CB -0.176 41.900 42.059 0.028 0.000 1.192 350 L HN -0.065 nan 8.230 nan 0.000 0.484 351 E N 0.066 120.301 120.200 0.058 0.000 2.448 351 E HA -0.141 4.209 4.350 -0.000 0.000 0.203 351 E C -0.428 176.216 176.600 0.074 0.000 1.046 351 E CA 0.700 57.145 56.400 0.074 0.000 0.871 351 E CB 0.200 30.003 29.700 0.172 0.000 0.790 351 E HN 0.444 nan 8.360 nan 0.000 0.545 352 D N 0.000 120.444 120.400 0.073 0.000 6.856 352 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 352 D CA 0.000 54.031 54.000 0.052 0.000 0.868 352 D CB 0.000 40.834 40.800 0.057 0.000 0.688 352 D HN 0.000 nan 8.370 nan 0.000 0.683