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 1mql_1_G DATA FIRST_RESID 9 DATA SEQUENCE STATLCLGHH AVPNGTIVKT ITDDQIEVTN ATELVQSSST GKIcNNPHRI DATA SEQUENCE LDGRAcTLID ALLGDPHcDV FQNETWDLFV ERSNAFSNcY PYDIPDYASL DATA SEQUENCE RSLVASSGTL EFITEGFTWT GVTQNGGSSA cKRGPANGFF SRLNWLTKSE DATA SEQUENCE SAYPVLNVTM PNNDNFDKLY IWGVHHPSTN QEQTNLYVQA SGRVTVSTRR DATA SEQUENCE SQQTIIPNIG SRPWVRGQPG RISIYWTIVK PGDVLVINSN GNLIAPRGYF DATA SEQUENCE KMRTGKSSIM RSDAPIDTcI SEcITPNGSI PNDKPFQNVN KITYGAcPKY DATA SEQUENCE VKQNTLKLAT GMRNVPEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.600 174.600 0.000 0.000 1.055 9 S CA 0.000 58.200 58.200 0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 0.000 0.000 0.593 10 T N 1.443 115.997 114.554 0.000 0.000 2.724 10 T HA 0.665 5.015 4.350 0.000 0.000 0.324 10 T C 0.141 174.842 174.700 0.000 0.000 1.071 10 T CA 0.430 62.531 62.100 0.001 0.000 1.061 10 T CB 0.915 69.783 68.868 0.001 0.000 0.990 10 T HN 1.110 nan 8.240 nan 0.000 0.543 11 A N 0.532 123.352 122.820 0.001 0.000 2.515 11 A HA 0.710 5.030 4.320 0.000 0.000 0.296 11 A C -0.273 177.311 177.584 0.001 0.000 1.094 11 A CA -0.914 51.123 52.037 0.000 0.000 0.718 11 A CB 1.909 20.910 19.000 0.000 0.000 1.307 11 A HN 0.899 nan 8.150 nan 0.000 0.408 12 T N 1.444 115.998 114.554 0.000 0.000 2.890 12 T HA 0.503 4.853 4.350 0.000 0.000 0.295 12 T C -1.513 173.187 174.700 0.000 0.000 0.993 12 T CA -0.132 61.968 62.100 0.001 0.000 0.979 12 T CB 0.738 69.606 68.868 0.000 0.000 0.967 12 T HN 0.586 nan 8.240 nan 0.000 0.441 13 L N 4.461 125.685 121.223 0.001 0.000 2.325 13 L HA 0.722 5.062 4.340 0.000 0.000 0.281 13 L C -1.076 175.795 176.870 0.002 0.000 1.004 13 L CA -0.477 54.363 54.840 0.001 0.000 0.823 13 L CB 0.570 42.630 42.059 0.001 0.000 1.236 13 L HN 0.749 nan 8.230 nan 0.000 0.415 14 C N 5.265 124.566 119.300 0.001 0.000 2.455 14 C HA 0.684 5.144 4.460 0.000 0.000 0.320 14 C C -0.149 174.843 174.990 0.004 0.000 1.226 14 C CA -1.117 57.903 59.018 0.003 0.000 1.569 14 C CB 1.072 28.812 27.740 0.000 0.000 2.200 14 C HN 0.634 nan 8.230 nan 0.000 0.491 15 L N 2.575 123.804 121.223 0.010 0.000 2.360 15 L HA 0.863 5.203 4.340 0.000 0.000 0.271 15 L C 0.734 177.616 176.870 0.020 0.000 1.057 15 L CA 0.712 55.560 54.840 0.014 0.000 0.803 15 L CB 1.018 43.089 42.059 0.020 0.000 1.207 15 L HN 0.971 nan 8.230 nan 0.000 0.445 16 G N -0.872 107.940 108.800 0.019 0.000 2.698 16 G HA2 0.550 4.511 3.960 0.000 0.000 0.293 16 G HA3 0.550 4.511 3.960 0.000 0.000 0.293 16 G C -1.590 173.330 174.900 0.034 0.000 1.437 16 G CA -0.611 44.492 45.100 0.005 0.000 0.852 16 G HN 0.771 nan 8.290 nan 0.000 0.499 17 H N -1.261 117.824 119.070 0.025 0.000 2.530 17 H HA 0.741 5.297 4.556 0.000 0.000 0.342 17 H C 0.685 176.080 175.328 0.113 0.000 1.312 17 H CA -0.525 55.543 56.048 0.034 0.000 1.376 17 H CB 0.673 30.466 29.762 0.053 0.000 1.692 17 H HN 0.804 nan 8.280 nan 0.000 0.622 18 H N -0.424 118.701 119.070 0.091 0.000 2.523 18 H HA 0.826 5.382 4.556 -0.000 0.000 0.317 18 H C -0.863 174.499 175.328 0.057 0.000 1.511 18 H CA -1.064 54.992 56.048 0.013 0.000 1.499 18 H CB 0.864 30.645 29.762 0.031 0.000 1.742 18 H HN 0.848 nan 8.280 nan 0.000 0.750 19 A N -0.222 122.579 122.820 -0.032 0.000 2.583 19 A HA 0.485 4.805 4.320 0.000 0.000 0.292 19 A C -1.197 176.302 177.584 -0.141 0.000 1.045 19 A CA -0.197 51.800 52.037 -0.065 0.000 0.672 19 A CB 1.158 20.156 19.000 -0.002 0.000 1.283 19 A HN 1.005 nan 8.150 nan 0.000 0.419 20 V N -2.067 117.782 119.914 -0.108 0.000 3.130 20 V HA 0.779 4.899 4.120 0.000 0.000 0.310 20 V C -2.508 173.557 176.094 -0.048 0.000 1.158 20 V CA -1.689 60.556 62.300 -0.092 0.000 1.029 20 V CB 1.127 32.879 31.823 -0.118 0.000 1.057 20 V HN 0.598 nan 8.190 nan 0.000 0.436 21 P HA 0.097 nan 4.420 nan 0.000 0.212 21 P C 0.545 177.834 177.300 -0.019 0.000 1.180 21 P CA 1.988 65.074 63.100 -0.023 0.000 0.906 21 P CB -0.079 31.608 31.700 -0.021 0.000 0.782 22 N N 0.089 118.776 118.700 -0.020 0.000 2.485 22 N HA 0.485 5.225 4.740 0.000 0.000 0.243 22 N C 0.396 175.895 175.510 -0.018 0.000 0.987 22 N CA -0.154 52.887 53.050 -0.015 0.000 0.940 22 N CB 0.450 38.929 38.487 -0.012 0.000 1.122 22 N HN 0.179 nan 8.380 nan 0.000 0.509 23 G N -0.293 108.498 108.800 -0.014 0.000 2.531 23 G HA2 0.621 4.581 3.960 0.000 0.000 0.281 23 G HA3 0.621 4.581 3.960 0.000 0.000 0.281 23 G C -0.128 174.768 174.900 -0.008 0.000 1.382 23 G CA -0.092 45.000 45.100 -0.014 0.000 1.045 23 G HN 0.634 nan 8.290 nan 0.000 0.533 24 T N 0.161 114.713 114.554 -0.004 0.000 2.863 24 T HA 0.451 4.801 4.350 0.000 0.000 0.285 24 T C -0.161 174.539 174.700 -0.000 0.000 1.009 24 T CA -0.187 61.912 62.100 -0.001 0.000 0.989 24 T CB 1.655 70.524 68.868 0.002 0.000 1.004 24 T HN 0.289 nan 8.240 nan 0.000 0.455 25 I N 3.106 123.676 120.570 -0.001 0.000 2.371 25 I HA 0.427 4.597 4.170 0.000 0.000 0.290 25 I C -0.423 175.693 176.117 -0.002 0.000 1.028 25 I CA -0.289 61.010 61.300 -0.001 0.000 1.345 25 I CB 0.871 38.870 38.000 -0.003 0.000 1.407 25 I HN 0.260 nan 8.210 nan 0.000 0.501 26 V N 6.522 126.435 119.914 -0.002 0.000 3.040 26 V HA 0.425 4.545 4.120 0.000 0.000 0.312 26 V C -0.382 175.709 176.094 -0.006 0.000 1.115 26 V CA -1.026 61.272 62.300 -0.003 0.000 0.998 26 V CB 2.490 34.314 31.823 0.001 0.000 1.042 26 V HN 0.616 nan 8.190 nan 0.000 0.433 27 K N 1.008 121.403 120.400 -0.009 0.000 2.166 27 K HA 0.852 5.172 4.320 0.000 0.000 0.245 27 K C -0.357 176.236 176.600 -0.011 0.000 0.967 27 K CA -0.547 55.733 56.287 -0.012 0.000 0.863 27 K CB 2.018 34.507 32.500 -0.019 0.000 1.107 27 K HN 0.986 nan 8.250 nan 0.000 0.436 28 T N -3.108 111.440 114.554 -0.011 0.000 2.681 28 T HA 0.346 4.696 4.350 0.000 0.000 0.296 28 T C 0.993 175.686 174.700 -0.011 0.000 1.157 28 T CA -0.889 61.205 62.100 -0.010 0.000 1.025 28 T CB 0.404 69.268 68.868 -0.007 0.000 1.441 28 T HN 0.439 nan 8.240 nan 0.000 0.504 29 I N 1.196 121.760 120.570 -0.010 0.000 2.286 29 I HA -0.104 4.066 4.170 0.000 0.000 0.248 29 I C 2.159 178.271 176.117 -0.009 0.000 1.115 29 I CA 1.975 63.268 61.300 -0.010 0.000 1.392 29 I CB -0.106 37.889 38.000 -0.008 0.000 1.065 29 I HN 0.956 nan 8.210 nan 0.000 0.418 30 T N -3.442 111.107 114.554 -0.008 0.000 3.176 30 T HA 0.217 4.567 4.350 0.000 0.000 0.263 30 T C -0.035 174.661 174.700 -0.008 0.000 1.021 30 T CA -0.356 61.740 62.100 -0.008 0.000 0.905 30 T CB 0.112 68.975 68.868 -0.007 0.000 1.057 30 T HN 0.030 nan 8.240 nan 0.000 0.558 31 D N 1.747 122.142 120.400 -0.009 0.000 2.484 31 D HA 0.054 4.694 4.640 0.000 0.000 0.206 31 D C -0.345 175.950 176.300 -0.010 0.000 1.322 31 D CA -0.181 53.814 54.000 -0.008 0.000 0.913 31 D CB 1.572 42.367 40.800 -0.007 0.000 1.559 31 D HN 0.331 nan 8.370 nan 0.000 0.565 32 D N 0.867 121.261 120.400 -0.010 0.000 2.363 32 D HA -0.098 4.542 4.640 0.000 0.000 0.220 32 D C -0.164 176.129 176.300 -0.011 0.000 0.994 32 D CA 0.580 54.572 54.000 -0.013 0.000 0.890 32 D CB 0.905 41.697 40.800 -0.013 0.000 0.906 32 D HN 0.317 nan 8.370 nan 0.000 0.530 33 Q N 0.377 120.172 119.800 -0.008 0.000 2.334 33 Q HA 0.482 4.822 4.340 0.000 0.000 0.249 33 Q C -1.300 174.697 176.000 -0.005 0.000 0.909 33 Q CA -0.363 55.436 55.803 -0.007 0.000 0.823 33 Q CB 2.451 31.186 28.738 -0.006 0.000 1.353 33 Q HN 0.265 nan 8.270 nan 0.000 0.433 34 I N 0.058 120.626 120.570 -0.004 0.000 3.195 34 I HA 0.459 4.629 4.170 0.000 0.000 0.313 34 I C -1.608 174.508 176.117 -0.001 0.000 1.237 34 I CA -0.611 60.687 61.300 -0.003 0.000 0.963 34 I CB 2.661 40.658 38.000 -0.004 0.000 1.278 34 I HN 0.511 nan 8.210 nan 0.000 0.460 35 E N 4.591 124.791 120.200 0.000 0.000 2.182 35 E HA 0.467 4.817 4.350 0.000 0.000 0.258 35 E C -1.213 175.389 176.600 0.003 0.000 0.879 35 E CA -0.628 55.773 56.400 0.002 0.000 0.754 35 E CB 1.747 31.448 29.700 0.002 0.000 1.162 35 E HN 0.522 nan 8.360 nan 0.000 0.419 36 V N 1.478 121.394 119.914 0.003 0.000 3.463 36 V HA 0.464 4.584 4.120 0.000 0.000 0.302 36 V C 1.127 177.223 176.094 0.004 0.000 1.097 36 V CA 0.352 62.656 62.300 0.007 0.000 1.003 36 V CB 1.011 32.840 31.823 0.010 0.000 1.229 36 V HN 0.756 nan 8.190 nan 0.000 0.444 37 T N -2.187 112.370 114.554 0.006 0.000 3.051 37 T HA 0.244 4.594 4.350 0.000 0.000 0.255 37 T C 0.513 175.207 174.700 -0.010 0.000 1.085 37 T CA 0.907 62.996 62.100 -0.018 0.000 1.109 37 T CB -0.644 68.193 68.868 -0.053 0.000 0.921 37 T HN 0.926 nan 8.240 nan 0.000 0.488 38 N N -0.759 117.946 118.700 0.009 0.000 2.745 38 N HA 0.551 5.291 4.740 0.000 0.000 0.256 38 N C -1.813 173.707 175.510 0.017 0.000 1.268 38 N CA -0.303 52.755 53.050 0.012 0.000 0.887 38 N CB 1.607 40.105 38.487 0.019 0.000 1.575 38 N HN 0.422 nan 8.380 nan 0.000 0.496 39 A N 0.434 123.263 122.820 0.015 0.000 2.536 39 A HA 0.743 5.063 4.320 0.000 0.000 0.293 39 A C -1.258 176.337 177.584 0.018 0.000 1.119 39 A CA -0.468 51.579 52.037 0.017 0.000 0.654 39 A CB 1.278 20.287 19.000 0.015 0.000 1.291 39 A HN 0.548 nan 8.150 nan 0.000 0.439 40 T N -0.944 113.623 114.554 0.021 0.000 2.887 40 T HA 0.626 4.976 4.350 0.000 0.000 0.292 40 T C -1.197 173.520 174.700 0.029 0.000 1.087 40 T CA -0.211 61.903 62.100 0.022 0.000 1.009 40 T CB 1.717 70.598 68.868 0.022 0.000 1.203 40 T HN 0.920 nan 8.240 nan 0.000 0.518 41 E N 1.648 121.866 120.200 0.030 0.000 2.175 41 E HA 0.454 4.804 4.350 0.000 0.000 0.278 41 E C 0.276 176.909 176.600 0.055 0.000 0.969 41 E CA -0.359 56.065 56.400 0.039 0.000 0.796 41 E CB 0.766 30.485 29.700 0.032 0.000 1.104 41 E HN 0.612 nan 8.360 nan 0.000 0.395 42 L N 3.078 124.356 121.223 0.092 0.000 2.463 42 L HA 0.238 4.578 4.340 0.000 0.000 0.219 42 L C 0.176 177.156 176.870 0.183 0.000 1.088 42 L CA -0.090 54.837 54.840 0.146 0.000 0.849 42 L CB 0.417 42.634 42.059 0.263 0.000 1.012 42 L HN 0.332 nan 8.230 nan 0.000 0.468 43 V N 1.930 121.934 119.914 0.150 0.000 2.356 43 V HA 0.103 4.223 4.120 0.000 0.000 0.258 43 V C 0.386 176.527 176.094 0.078 0.000 1.065 43 V CA -0.384 61.996 62.300 0.134 0.000 0.935 43 V CB 0.651 32.517 31.823 0.072 0.000 1.061 43 V HN 0.182 nan 8.190 nan 0.000 0.484 44 Q N 3.280 123.123 119.800 0.073 0.000 2.244 44 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 44 Q C 0.936 176.972 176.000 0.060 0.000 1.122 44 Q CA 0.366 56.201 55.803 0.053 0.000 0.920 44 Q CB 1.096 29.862 28.738 0.046 0.000 1.186 44 Q HN 0.922 nan 8.270 nan 0.000 0.393 45 S N 0.769 116.499 115.700 0.050 0.000 2.663 45 S HA 0.307 4.777 4.470 0.000 0.000 0.243 45 S C 0.399 175.029 174.600 0.050 0.000 1.009 45 S CA -0.507 57.724 58.200 0.052 0.000 0.988 45 S CB 0.720 63.943 63.200 0.038 0.000 0.896 45 S HN 0.242 nan 8.310 nan 0.000 0.502 46 S N 1.115 116.843 115.700 0.047 0.000 2.632 46 S HA 0.860 5.330 4.470 0.000 0.000 0.289 46 S C -0.425 174.201 174.600 0.044 0.000 1.115 46 S CA -0.290 57.935 58.200 0.042 0.000 0.889 46 S CB 1.853 65.073 63.200 0.032 0.000 1.116 46 S HN 0.633 nan 8.310 nan 0.000 0.486 47 S N 0.046 115.769 115.700 0.039 0.000 2.810 47 S HA 0.590 5.060 4.470 0.000 0.000 0.315 47 S C 0.440 175.058 174.600 0.030 0.000 1.138 47 S CA 0.089 58.312 58.200 0.038 0.000 0.889 47 S CB 0.924 64.148 63.200 0.040 0.000 1.236 47 S HN 0.865 nan 8.310 nan 0.000 0.548 48 T N -3.961 110.611 114.554 0.029 0.000 3.010 48 T HA 0.488 4.838 4.350 0.000 0.000 0.257 48 T C 1.434 176.146 174.700 0.021 0.000 1.020 48 T CA 0.885 62.999 62.100 0.023 0.000 0.938 48 T CB -0.364 68.517 68.868 0.023 0.000 1.049 48 T HN 2.113 nan 8.240 nan 0.000 0.522 49 G N 0.792 109.606 108.800 0.023 0.000 2.199 49 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 49 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 49 G C 0.078 174.989 174.900 0.018 0.000 0.982 49 G CA 0.312 45.424 45.100 0.019 0.000 0.632 49 G HN 0.895 nan 8.290 nan 0.000 0.529 50 K N -0.847 119.565 120.400 0.021 0.000 2.495 50 K HA 0.776 5.096 4.320 0.000 0.000 0.268 50 K C -0.450 176.167 176.600 0.027 0.000 1.008 50 K CA -0.486 55.813 56.287 0.019 0.000 0.882 50 K CB 1.970 34.479 32.500 0.015 0.000 1.443 50 K HN 0.534 nan 8.250 nan 0.000 0.447 51 I N 0.695 121.280 120.570 0.026 0.000 2.321 51 I HA 0.302 4.472 4.170 0.000 0.000 0.291 51 I C -0.192 175.946 176.117 0.036 0.000 0.998 51 I CA -0.728 60.594 61.300 0.037 0.000 1.227 51 I CB 1.153 39.170 38.000 0.029 0.000 1.368 51 I HN 0.545 nan 8.210 nan 0.000 0.466 52 c N 6.082 124.710 118.600 0.045 0.000 2.624 52 c HA -0.011 4.559 4.570 0.000 0.000 0.397 52 c C 2.055 176.169 174.090 0.039 0.000 1.331 52 c CA -0.684 55.665 56.329 0.034 0.000 1.716 52 c CB -0.900 41.625 42.510 0.025 0.000 2.452 52 c HN 0.870 nan 8.230 nan 0.000 0.586 53 N N 2.639 121.355 118.700 0.027 0.000 2.503 53 N HA -0.164 4.576 4.740 0.000 0.000 0.189 53 N C 0.089 175.619 175.510 0.033 0.000 1.048 53 N CA 1.404 54.472 53.050 0.029 0.000 0.905 53 N CB -0.222 38.276 38.487 0.017 0.000 0.951 53 N HN 0.708 nan 8.380 nan 0.000 0.446 54 N N -1.210 117.498 118.700 0.014 0.000 2.455 54 N HA 0.426 5.166 4.740 0.000 0.000 0.278 54 N C -2.438 173.018 175.510 -0.090 0.000 1.291 54 N CA -2.013 51.026 53.050 -0.019 0.000 0.780 54 N CB 2.253 40.728 38.487 -0.021 0.000 1.520 54 N HN -0.278 nan 8.380 nan 0.000 0.486 55 P HA 0.070 nan 4.420 nan 0.000 0.236 55 P C -0.711 176.534 177.300 -0.092 0.000 1.177 55 P CA 0.735 63.733 63.100 -0.170 0.000 0.773 55 P CB 0.072 31.639 31.700 -0.222 0.000 0.878 56 H N -0.081 119.046 119.070 0.094 0.000 2.819 56 H HA 0.111 4.667 4.556 0.000 0.000 0.303 56 H C 0.539 175.914 175.328 0.079 0.000 1.058 56 H CA -0.231 55.889 56.048 0.120 0.000 1.471 56 H CB 0.330 30.211 29.762 0.199 0.000 1.480 56 H HN -0.201 nan 8.280 nan 0.000 0.517 57 R N 4.878 125.498 120.500 0.200 0.000 2.446 57 R HA 0.125 4.465 4.340 0.000 0.000 0.325 57 R C 0.103 176.485 176.300 0.138 0.000 0.997 57 R CA -0.122 56.058 56.100 0.135 0.000 1.010 57 R CB -1.809 28.560 30.300 0.115 0.000 0.946 57 R HN 0.568 nan 8.270 nan 0.000 0.422 58 I N 3.961 124.589 120.570 0.097 0.000 2.577 58 I HA 0.466 4.636 4.170 0.000 0.000 0.305 58 I C -0.181 175.954 176.117 0.029 0.000 0.986 58 I CA -1.110 60.221 61.300 0.053 0.000 1.189 58 I CB 1.785 39.799 38.000 0.023 0.000 1.355 58 I HN 0.425 nan 8.210 nan 0.000 0.476 59 L N 4.614 125.803 121.223 -0.056 0.000 2.446 59 L HA 0.367 4.707 4.340 0.000 0.000 0.268 59 L C -0.733 175.903 176.870 -0.389 0.000 0.975 59 L CA -0.257 54.500 54.840 -0.138 0.000 0.848 59 L CB 1.394 43.419 42.059 -0.056 0.000 1.225 59 L HN 0.424 nan 8.230 nan 0.000 0.410 60 D N 2.943 123.210 120.400 -0.222 0.000 2.339 60 D HA 0.214 4.854 4.640 0.000 0.000 0.256 60 D C 1.101 177.268 176.300 -0.222 0.000 1.214 60 D CA 0.497 54.359 54.000 -0.231 0.000 0.877 60 D CB 1.949 42.696 40.800 -0.089 0.000 1.111 60 D HN 0.765 nan 8.370 nan 0.000 0.478 61 G N 3.851 112.328 108.800 -0.539 0.000 2.534 61 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 61 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 61 G C 1.148 176.055 174.900 0.012 0.000 1.128 61 G CA 0.631 45.441 45.100 -0.484 0.000 0.784 61 G HN 0.706 nan 8.290 nan 0.000 0.542 62 R N -0.920 119.594 120.500 0.022 0.000 3.937 62 R HA -0.334 4.006 4.340 0.000 0.000 0.317 62 R C 1.882 178.242 176.300 0.101 0.000 0.307 62 R CA 1.935 58.091 56.100 0.093 0.000 1.084 62 R CB -1.607 28.796 30.300 0.172 0.000 0.948 62 R HN 0.489 nan 8.270 nan 0.000 0.579 63 A N -0.041 122.873 122.820 0.157 0.000 2.430 63 A HA 0.349 4.669 4.320 0.000 0.000 0.243 63 A C -0.014 177.568 177.584 -0.004 0.000 1.254 63 A CA 0.037 52.152 52.037 0.131 0.000 0.914 63 A CB 0.358 19.509 19.000 0.252 0.000 0.998 63 A HN 0.384 nan 8.150 nan 0.000 0.515 64 c N 0.043 118.629 118.600 -0.024 0.000 2.411 64 c HA 0.652 5.222 4.570 0.000 0.000 0.330 64 c C 0.558 174.548 174.090 -0.168 0.000 1.224 64 c CA -0.473 55.745 56.329 -0.184 0.000 1.770 64 c CB 1.223 43.529 42.510 -0.341 0.000 2.297 64 c HN 0.432 nan 8.230 nan 0.000 0.507 65 T N 2.681 117.140 114.554 -0.159 0.000 2.909 65 T HA 0.171 4.521 4.350 0.000 0.000 0.289 65 T C 1.191 175.694 174.700 -0.328 0.000 1.005 65 T CA -0.368 61.654 62.100 -0.131 0.000 1.084 65 T CB 0.969 69.817 68.868 -0.033 0.000 0.975 65 T HN 0.593 nan 8.240 nan 0.000 0.509 66 L N 3.869 124.743 121.223 -0.583 0.000 2.064 66 L HA -0.150 4.190 4.340 0.000 0.000 0.216 66 L C 2.011 178.496 176.870 -0.641 0.000 1.077 66 L CA 1.788 55.993 54.840 -1.059 0.000 0.766 66 L CB -0.759 40.536 42.059 -1.274 0.000 0.890 66 L HN 0.648 nan 8.230 nan 0.000 0.435 67 I N -0.177 120.129 120.570 -0.439 0.000 2.058 67 I HA -0.324 3.846 4.170 0.000 0.000 0.235 67 I C 2.287 178.223 176.117 -0.302 0.000 1.053 67 I CA 1.848 62.928 61.300 -0.367 0.000 1.313 67 I CB -1.398 36.480 38.000 -0.204 0.000 1.039 67 I HN 0.317 nan 8.210 nan 0.000 0.396 68 D N 0.830 121.122 120.400 -0.181 0.000 2.172 68 D HA -0.174 4.466 4.640 0.000 0.000 0.196 68 D C 2.139 178.315 176.300 -0.206 0.000 0.999 68 D CA 1.614 55.527 54.000 -0.145 0.000 0.856 68 D CB -0.083 40.653 40.800 -0.106 0.000 0.934 68 D HN 0.396 nan 8.370 nan 0.000 0.453 69 A N 0.217 122.859 122.820 -0.296 0.000 1.969 69 A HA -0.100 4.220 4.320 0.000 0.000 0.218 69 A C 2.152 179.639 177.584 -0.161 0.000 1.169 69 A CA 0.828 52.712 52.037 -0.254 0.000 0.635 69 A CB -0.502 18.229 19.000 -0.449 0.000 0.810 69 A HN 0.257 nan 8.150 nan 0.000 0.445 70 L N -0.213 120.854 121.223 -0.260 0.000 2.023 70 L HA -0.038 4.302 4.340 0.000 0.000 0.205 70 L C 2.278 179.064 176.870 -0.140 0.000 1.073 70 L CA 1.624 56.304 54.840 -0.267 0.000 0.745 70 L CB -0.431 41.341 42.059 -0.478 0.000 0.900 70 L HN 0.381 nan 8.230 nan 0.000 0.435 71 L N -0.373 120.726 121.223 -0.207 0.000 2.046 71 L HA 0.007 4.347 4.340 0.000 0.000 0.208 71 L C 1.617 178.483 176.870 -0.008 0.000 1.077 71 L CA 1.104 55.833 54.840 -0.185 0.000 0.747 71 L CB -0.851 40.953 42.059 -0.425 0.000 0.896 71 L HN 0.617 nan 8.230 nan 0.000 0.432 72 G N -0.602 108.207 108.800 0.015 0.000 2.145 72 G HA2 -0.193 3.767 3.960 0.000 0.000 0.145 72 G HA3 -0.193 3.767 3.960 0.000 0.000 0.145 72 G C -0.088 174.793 174.900 -0.031 0.000 1.017 72 G CA -0.207 44.895 45.100 0.003 0.000 0.682 72 G HN 0.278 nan 8.290 nan 0.000 0.504 73 D N 0.801 121.170 120.400 -0.051 0.000 2.520 73 D HA 0.130 4.770 4.640 0.000 0.000 0.243 73 D C 0.104 176.300 176.300 -0.175 0.000 1.160 73 D CA -0.651 53.224 54.000 -0.207 0.000 0.877 73 D CB 1.036 41.733 40.800 -0.170 0.000 1.150 73 D HN 0.118 nan 8.370 nan 0.000 0.494 74 P HA -0.265 nan 4.420 nan 0.000 0.216 74 P C 1.065 178.375 177.300 0.017 0.000 1.062 74 P CA 2.077 65.167 63.100 -0.018 0.000 0.995 74 P CB -0.357 31.364 31.700 0.034 0.000 0.762 75 H N -1.628 117.451 119.070 0.015 0.000 2.567 75 H HA 0.038 4.594 4.556 -0.000 0.000 0.281 75 H C 0.255 175.621 175.328 0.063 0.000 1.055 75 H CA 0.918 56.991 56.048 0.042 0.000 1.185 75 H CB -1.123 28.684 29.762 0.074 0.000 1.325 75 H HN 0.190 nan 8.280 nan 0.000 0.622 76 c N -0.773 117.716 118.600 -0.186 0.000 3.491 76 c HA 0.184 4.754 4.570 0.000 0.000 0.298 76 c C 2.209 176.386 174.090 0.145 0.000 1.424 76 c CA 0.169 56.520 56.329 0.037 0.000 1.772 76 c CB -0.193 42.236 42.510 -0.136 0.000 2.447 76 c HN 0.758 nan 8.230 nan 0.000 0.670 77 D N 1.143 121.564 120.400 0.036 0.000 2.411 77 D HA 0.017 4.657 4.640 0.000 0.000 0.226 77 D C 1.568 177.879 176.300 0.018 0.000 0.988 77 D CA 1.602 55.621 54.000 0.032 0.000 0.938 77 D CB -0.277 40.531 40.800 0.012 0.000 0.883 77 D HN 0.381 nan 8.370 nan 0.000 0.525 78 V N -1.003 118.891 119.914 -0.034 0.000 2.591 78 V HA 0.019 4.139 4.120 0.000 0.000 0.249 78 V C 1.981 177.957 176.094 -0.196 0.000 1.053 78 V CA 0.703 62.898 62.300 -0.174 0.000 1.068 78 V CB -0.736 30.868 31.823 -0.365 0.000 0.689 78 V HN 0.576 nan 8.190 nan 0.000 0.462 79 F N -0.081 119.876 119.950 0.012 0.000 2.748 79 F HA 0.080 4.607 4.527 0.000 0.000 0.299 79 F C 1.505 177.355 175.800 0.083 0.000 1.154 79 F CA 0.133 58.163 58.000 0.052 0.000 1.446 79 F CB -0.468 38.562 39.000 0.050 0.000 1.112 79 F HN 0.159 nan 8.300 nan 0.000 0.584 80 Q N 1.696 121.614 119.800 0.196 0.000 2.308 80 Q HA -0.154 4.186 4.340 0.000 0.000 0.313 80 Q C 0.376 176.475 176.000 0.164 0.000 1.075 80 Q CA 0.429 56.325 55.803 0.154 0.000 0.995 80 Q CB 0.027 28.811 28.738 0.077 0.000 1.107 80 Q HN 0.325 nan 8.270 nan 0.000 0.380 81 N N 0.532 119.352 118.700 0.200 0.000 2.778 81 N HA -0.160 4.580 4.740 0.000 0.000 0.249 81 N C -0.538 175.093 175.510 0.202 0.000 1.069 81 N CA 0.994 54.154 53.050 0.183 0.000 0.831 81 N CB -0.505 38.050 38.487 0.113 0.000 1.142 81 N HN 0.559 nan 8.380 nan 0.000 0.573 82 E N 0.740 121.115 120.200 0.290 0.000 2.425 82 E HA 0.231 4.581 4.350 0.000 0.000 0.258 82 E C 0.948 177.780 176.600 0.387 0.000 1.151 82 E CA 0.559 57.170 56.400 0.351 0.000 0.958 82 E CB 0.624 30.621 29.700 0.495 0.000 0.968 82 E HN 0.453 nan 8.360 nan 0.000 0.451 83 T N -1.616 113.141 114.554 0.340 0.000 2.887 83 T HA 0.793 5.143 4.350 0.000 0.000 0.292 83 T C -1.004 173.914 174.700 0.363 0.000 1.087 83 T CA -1.027 61.145 62.100 0.120 0.000 1.009 83 T CB 1.250 70.106 68.868 -0.020 0.000 1.203 83 T HN 0.610 nan 8.240 nan 0.000 0.518 84 W N -0.215 121.131 121.300 0.078 0.000 3.901 84 W HA 0.584 5.244 4.660 -0.000 0.000 0.274 84 W C -1.045 175.492 176.519 0.030 0.000 1.278 84 W CA -0.786 56.598 57.345 0.065 0.000 1.235 84 W CB 0.128 29.661 29.460 0.122 0.000 1.261 84 W HN 0.484 nan 8.180 nan 0.000 0.546 85 D N 1.377 121.873 120.400 0.159 0.000 2.271 85 D HA 0.069 4.709 4.640 0.000 0.000 0.206 85 D C -0.240 176.073 176.300 0.021 0.000 0.967 85 D CA 1.029 55.070 54.000 0.070 0.000 0.867 85 D CB 0.706 41.586 40.800 0.134 0.000 0.960 85 D HN 0.204 nan 8.370 nan 0.000 0.509 86 L N 0.746 122.038 121.223 0.115 0.000 2.620 86 L HA 0.305 4.645 4.340 0.000 0.000 0.261 86 L C -1.466 175.428 176.870 0.039 0.000 0.978 86 L CA -0.796 53.999 54.840 -0.075 0.000 0.897 86 L CB 1.014 42.788 42.059 -0.474 0.000 1.207 86 L HN -0.249 nan 8.230 nan 0.000 0.425 87 F N 4.877 124.718 119.950 -0.182 0.000 2.429 87 F HA 0.612 5.139 4.527 0.000 0.000 0.348 87 F C -0.166 175.455 175.800 -0.297 0.000 1.109 87 F CA 0.088 57.795 58.000 -0.487 0.000 1.232 87 F CB 1.059 39.391 39.000 -1.113 0.000 1.157 87 F HN 0.213 nan 8.300 nan 0.000 0.564 88 V N 5.761 125.365 119.914 -0.517 0.000 2.380 88 V HA 0.218 4.338 4.120 0.000 0.000 0.286 88 V C -0.398 175.572 176.094 -0.206 0.000 1.015 88 V CA -0.880 61.277 62.300 -0.238 0.000 0.834 88 V CB 1.126 32.828 31.823 -0.202 0.000 1.009 88 V HN 0.721 nan 8.190 nan 0.000 0.428 89 E N 4.336 124.538 120.200 0.004 0.000 2.373 89 E HA 0.484 4.834 4.350 0.000 0.000 0.263 89 E C -0.489 176.103 176.600 -0.014 0.000 1.073 89 E CA -0.658 55.761 56.400 0.032 0.000 0.894 89 E CB 1.143 30.883 29.700 0.066 0.000 1.008 89 E HN 0.407 nan 8.360 nan 0.000 0.420 90 R N 0.563 121.060 120.500 -0.005 0.000 2.711 90 R HA 0.157 4.497 4.340 0.000 0.000 0.284 90 R C 0.788 177.099 176.300 0.019 0.000 0.968 90 R CA -0.420 55.681 56.100 0.003 0.000 0.924 90 R CB 1.490 31.795 30.300 0.009 0.000 1.162 90 R HN 0.665 nan 8.270 nan 0.000 0.465 91 S N 0.089 115.799 115.700 0.016 0.000 2.493 91 S HA -0.126 4.344 4.470 0.000 0.000 0.243 91 S C 0.855 175.478 174.600 0.037 0.000 0.991 91 S CA 1.157 59.368 58.200 0.019 0.000 0.957 91 S CB -0.238 62.968 63.200 0.011 0.000 0.756 91 S HN 0.651 nan 8.310 nan 0.000 0.521 92 N N 0.649 119.384 118.700 0.058 0.000 2.205 92 N HA 0.390 5.130 4.740 0.000 0.000 0.201 92 N C 0.230 175.850 175.510 0.183 0.000 1.128 92 N CA -0.002 53.106 53.050 0.097 0.000 0.867 92 N CB 0.387 38.924 38.487 0.083 0.000 0.996 92 N HN 0.453 nan 8.380 nan 0.000 0.503 93 A N 1.275 124.179 122.820 0.139 0.000 2.520 93 A HA 0.321 4.641 4.320 0.000 0.000 0.235 93 A C -0.251 177.444 177.584 0.184 0.000 1.065 93 A CA 0.315 52.429 52.037 0.129 0.000 0.764 93 A CB -0.214 18.804 19.000 0.030 0.000 1.002 93 A HN 0.337 nan 8.150 nan 0.000 0.502 94 F N -0.683 119.329 119.950 0.103 0.000 2.629 94 F HA 0.777 5.304 4.527 -0.000 0.000 0.316 94 F C -0.126 175.788 175.800 0.189 0.000 1.081 94 F CA -0.957 57.090 58.000 0.079 0.000 0.954 94 F CB 1.358 40.358 39.000 0.001 0.000 1.337 94 F HN 0.306 nan 8.300 nan 0.000 0.474 95 S N 0.770 116.594 115.700 0.208 0.000 2.451 95 S HA 0.329 4.799 4.470 0.000 0.000 0.301 95 S C -0.414 174.381 174.600 0.325 0.000 1.116 95 S CA -0.810 57.522 58.200 0.220 0.000 1.093 95 S CB 0.970 64.310 63.200 0.234 0.000 1.017 95 S HN 0.811 nan 8.310 nan 0.000 0.482 96 N N 1.197 120.094 118.700 0.327 0.000 2.541 96 N HA 0.301 5.041 4.740 0.000 0.000 0.297 96 N C -0.588 175.003 175.510 0.135 0.000 1.503 96 N CA -0.094 53.129 53.050 0.288 0.000 0.919 96 N CB 0.339 39.059 38.487 0.389 0.000 1.305 96 N HN 0.551 nan 8.380 nan 0.000 0.501 97 c N -0.544 118.098 118.600 0.070 0.000 3.312 97 c HA 0.437 5.007 4.570 0.000 0.000 0.368 97 c C -0.645 173.473 174.090 0.047 0.000 2.465 97 c CA -0.599 55.676 56.329 -0.090 0.000 1.359 97 c CB 0.223 42.398 42.510 -0.558 0.000 2.896 97 c HN 0.418 nan 8.230 nan 0.000 0.470 98 Y N 2.513 122.796 120.300 -0.028 0.000 2.620 98 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 98 Y C -1.870 174.271 175.900 0.402 0.000 1.186 98 Y CA -0.579 57.677 58.100 0.260 0.000 1.467 98 Y CB 0.441 39.182 38.460 0.468 0.000 1.262 98 Y HN 0.449 nan 8.280 nan 0.000 0.550 99 P HA -0.083 nan 4.420 nan 0.000 0.255 99 P C -1.721 175.838 177.300 0.431 0.000 1.173 99 P CA 0.934 64.150 63.100 0.192 0.000 0.780 99 P CB -0.415 31.285 31.700 -0.001 0.000 0.758 100 Y N 0.927 121.373 120.300 0.243 0.000 2.536 100 Y HA 0.770 5.320 4.550 -0.000 0.000 0.347 100 Y C -0.893 175.056 175.900 0.081 0.000 1.000 100 Y CA -1.786 56.413 58.100 0.164 0.000 1.051 100 Y CB 1.662 40.168 38.460 0.076 0.000 1.259 100 Y HN 0.168 nan 8.280 nan 0.000 0.468 101 D N 2.284 122.790 120.400 0.177 0.000 2.481 101 D HA 0.573 5.213 4.640 0.000 0.000 0.244 101 D C -1.401 174.952 176.300 0.089 0.000 1.057 101 D CA -0.483 53.559 54.000 0.070 0.000 0.848 101 D CB 1.524 42.343 40.800 0.031 0.000 1.388 101 D HN 0.690 nan 8.370 nan 0.000 0.475 102 I N 4.018 124.643 120.570 0.092 0.000 2.563 102 I HA 0.270 4.440 4.170 0.000 0.000 0.276 102 I C -2.285 173.847 176.117 0.024 0.000 1.074 102 I CA -2.019 59.291 61.300 0.017 0.000 1.124 102 I CB 1.713 39.767 38.000 0.090 0.000 1.225 102 I HN 0.185 nan 8.210 nan 0.000 0.482 103 P HA -0.015 nan 4.420 nan 0.000 0.260 103 P C -0.015 177.368 177.300 0.139 0.000 1.185 103 P CA 0.587 63.703 63.100 0.026 0.000 0.763 103 P CB 0.267 31.967 31.700 -0.001 0.000 0.776 104 D N 1.969 122.458 120.400 0.148 0.000 2.786 104 D HA -0.231 4.409 4.640 0.000 0.000 0.243 104 D C 0.253 176.613 176.300 0.100 0.000 1.084 104 D CA 0.392 54.501 54.000 0.182 0.000 0.731 104 D CB -1.476 39.529 40.800 0.343 0.000 1.079 104 D HN 0.430 nan 8.370 nan 0.000 0.435 105 Y N 0.544 120.824 120.300 -0.033 0.000 2.128 105 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 105 Y C 2.263 178.076 175.900 -0.145 0.000 1.154 105 Y CA 3.077 61.117 58.100 -0.101 0.000 1.149 105 Y CB -0.459 37.957 38.460 -0.074 0.000 0.976 105 Y HN 0.271 nan 8.280 nan 0.000 0.505 106 A N -0.253 122.653 122.820 0.143 0.000 1.870 106 A HA -0.328 3.992 4.320 0.000 0.000 0.219 106 A C 2.425 179.939 177.584 -0.117 0.000 1.224 106 A CA 2.752 54.818 52.037 0.048 0.000 0.650 106 A CB -1.556 17.476 19.000 0.053 0.000 0.836 106 A HN 0.527 nan 8.150 nan 0.000 0.454 107 S N -0.890 114.740 115.700 -0.117 0.000 2.400 107 S HA -0.139 4.331 4.470 0.000 0.000 0.232 107 S C 1.806 176.133 174.600 -0.454 0.000 1.025 107 S CA 1.416 59.509 58.200 -0.180 0.000 0.993 107 S CB -0.428 62.768 63.200 -0.008 0.000 0.808 107 S HN 0.485 nan 8.310 nan 0.000 0.478 108 L N 2.125 122.908 121.223 -0.732 0.000 1.988 108 L HA 0.067 4.407 4.340 0.000 0.000 0.207 108 L C 2.283 178.770 176.870 -0.638 0.000 1.071 108 L CA 1.769 56.025 54.840 -0.974 0.000 0.744 108 L CB -0.890 40.526 42.059 -1.070 0.000 0.893 108 L HN 0.134 nan 8.230 nan 0.000 0.433 109 R N -1.030 119.115 120.500 -0.592 0.000 2.119 109 R HA -0.225 4.115 4.340 0.000 0.000 0.246 109 R C 2.469 178.588 176.300 -0.302 0.000 1.146 109 R CA 1.967 57.793 56.100 -0.456 0.000 0.962 109 R CB -0.513 29.572 30.300 -0.360 0.000 0.863 109 R HN 0.534 nan 8.270 nan 0.000 0.442 110 S N 0.291 115.847 115.700 -0.240 0.000 2.368 110 S HA -0.102 4.368 4.470 0.000 0.000 0.224 110 S C 1.935 176.458 174.600 -0.128 0.000 1.029 110 S CA 1.292 59.407 58.200 -0.142 0.000 0.988 110 S CB -0.196 62.945 63.200 -0.098 0.000 0.838 110 S HN 0.438 nan 8.310 nan 0.000 0.462 111 L N 0.185 121.294 121.223 -0.189 0.000 2.291 111 L HA 0.240 4.580 4.340 0.000 0.000 0.214 111 L C 1.956 178.744 176.870 -0.137 0.000 1.120 111 L CA 1.043 55.796 54.840 -0.145 0.000 0.799 111 L CB -0.697 41.261 42.059 -0.170 0.000 0.925 111 L HN 0.128 nan 8.230 nan 0.000 0.446 112 V N 0.558 120.358 119.914 -0.191 0.000 2.379 112 V HA 0.005 4.125 4.120 0.000 0.000 0.243 112 V C 3.006 179.145 176.094 0.074 0.000 1.035 112 V CA 1.350 63.573 62.300 -0.129 0.000 1.035 112 V CB -0.968 30.698 31.823 -0.262 0.000 0.673 112 V HN 0.537 nan 8.190 nan 0.000 0.457 113 A N -0.463 122.381 122.820 0.040 0.000 1.908 113 A HA -0.259 4.061 4.320 0.000 0.000 0.218 113 A C 2.517 180.248 177.584 0.245 0.000 1.181 113 A CA 2.422 54.594 52.037 0.224 0.000 0.627 113 A CB -0.758 18.251 19.000 0.014 0.000 0.818 113 A HN 0.455 nan 8.150 nan 0.000 0.445 114 S N -1.126 114.618 115.700 0.074 0.000 2.428 114 S HA -0.076 4.394 4.470 0.000 0.000 0.230 114 S C 2.209 176.791 174.600 -0.030 0.000 1.014 114 S CA 1.419 59.639 58.200 0.032 0.000 0.957 114 S CB -0.346 62.860 63.200 0.010 0.000 0.784 114 S HN 0.633 nan 8.310 nan 0.000 0.499 115 S N 0.244 115.912 115.700 -0.054 0.000 2.428 115 S HA 0.133 4.603 4.470 0.000 0.000 0.230 115 S C 1.368 175.802 174.600 -0.276 0.000 1.014 115 S CA 1.303 59.434 58.200 -0.115 0.000 0.957 115 S CB -0.781 62.369 63.200 -0.084 0.000 0.784 115 S HN 1.048 nan 8.310 nan 0.000 0.499 116 G N 0.662 109.210 108.800 -0.419 0.000 2.273 116 G HA2 -0.204 3.756 3.960 0.000 0.000 0.280 116 G HA3 -0.204 3.756 3.960 0.000 0.000 0.280 116 G C 0.132 174.004 174.900 -1.713 0.000 1.047 116 G CA 0.765 45.105 45.100 -1.267 0.000 0.869 116 G HN 0.884 nan 8.290 nan 0.000 0.502 117 T N -1.697 112.132 114.554 -1.209 0.000 2.802 117 T HA 0.600 4.950 4.350 0.000 0.000 0.311 117 T C -0.028 174.669 174.700 -0.005 0.000 1.405 117 T CA -0.501 61.260 62.100 -0.566 0.000 1.016 117 T CB 1.078 69.785 68.868 -0.268 0.000 1.352 117 T HN 0.499 nan 8.240 nan 0.000 0.498 118 L N 1.709 123.069 121.223 0.229 0.000 3.439 118 L HA 0.297 4.637 4.340 0.000 0.000 0.313 118 L C 0.397 177.525 176.870 0.429 0.000 1.292 118 L CA -0.427 54.670 54.840 0.428 0.000 1.020 118 L CB 1.012 43.340 42.059 0.447 0.000 1.424 118 L HN 0.486 nan 8.230 nan 0.000 0.612 119 E N 0.848 121.193 120.200 0.242 0.000 2.529 119 E HA -0.015 4.335 4.350 0.000 0.000 0.259 119 E C -0.886 175.796 176.600 0.137 0.000 0.966 119 E CA 0.370 56.850 56.400 0.134 0.000 0.937 119 E CB 0.958 30.670 29.700 0.020 0.000 0.923 119 E HN 0.221 nan 8.360 nan 0.000 0.468 120 F N 2.829 122.666 119.950 -0.188 0.000 2.553 120 F HA 0.458 4.985 4.527 -0.000 0.000 0.335 120 F C -0.661 174.872 175.800 -0.445 0.000 1.148 120 F CA -0.766 56.940 58.000 -0.490 0.000 0.963 120 F CB 0.753 39.398 39.000 -0.591 0.000 1.217 120 F HN 0.386 nan 8.300 nan 0.000 0.441 121 I N 5.490 125.445 120.570 -1.024 0.000 2.325 121 I HA 0.200 4.370 4.170 0.000 0.000 0.291 121 I C 0.262 175.795 176.117 -0.973 0.000 1.019 121 I CA -0.340 60.436 61.300 -0.872 0.000 1.302 121 I CB 1.489 38.885 38.000 -1.008 0.000 1.401 121 I HN 0.511 nan 8.210 nan 0.000 0.485 122 T N 6.347 120.643 114.554 -0.430 0.000 2.869 122 T HA 0.233 4.583 4.350 0.000 0.000 0.295 122 T C -0.056 174.520 174.700 -0.207 0.000 0.987 122 T CA -0.307 61.662 62.100 -0.218 0.000 1.109 122 T CB 0.690 69.584 68.868 0.043 0.000 0.932 122 T HN 0.515 nan 8.240 nan 0.000 0.518 123 E N 0.583 120.667 120.200 -0.194 0.000 2.263 123 E HA 0.494 4.844 4.350 0.000 0.000 0.264 123 E C 0.268 176.717 176.600 -0.252 0.000 0.923 123 E CA -1.007 55.236 56.400 -0.261 0.000 0.802 123 E CB 1.491 30.934 29.700 -0.427 0.000 1.228 123 E HN 0.685 nan 8.360 nan 0.000 0.417 124 G N 2.160 110.827 108.800 -0.221 0.000 3.213 124 G HA2 0.141 4.101 3.960 0.000 0.000 0.263 124 G HA3 0.141 4.101 3.960 0.000 0.000 0.263 124 G C -0.511 174.304 174.900 -0.142 0.000 0.829 124 G CA -0.217 44.810 45.100 -0.121 0.000 1.983 124 G HN 0.300 nan 8.290 nan 0.000 0.616 125 F N 1.184 121.127 119.950 -0.012 0.000 2.495 125 F HA 0.179 4.706 4.527 0.000 0.000 0.365 125 F C 1.052 176.584 175.800 -0.446 0.000 1.090 125 F CA -0.048 57.809 58.000 -0.237 0.000 1.235 125 F CB 1.260 40.252 39.000 -0.012 0.000 1.119 125 F HN 0.033 nan 8.300 nan 0.000 0.562 126 T N 3.672 117.970 114.554 -0.426 0.000 2.753 126 T HA 0.165 4.515 4.350 0.000 0.000 0.297 126 T C -0.935 173.409 174.700 -0.594 0.000 0.981 126 T CA -0.435 61.446 62.100 -0.365 0.000 0.956 126 T CB 0.081 68.834 68.868 -0.192 0.000 0.936 126 T HN 0.417 nan 8.240 nan 0.000 0.463 127 W N 2.869 124.197 121.300 0.046 0.000 2.243 127 W HA 0.335 4.995 4.660 -0.000 0.000 0.331 127 W C 0.286 176.790 176.519 -0.025 0.000 0.895 127 W CA -0.894 56.450 57.345 -0.002 0.000 1.580 127 W CB -0.134 29.324 29.460 -0.004 0.000 1.568 127 W HN 0.397 nan 8.180 nan 0.000 0.372 128 T N 1.371 115.970 114.554 0.075 0.000 2.884 128 T HA 0.398 4.748 4.350 0.000 0.000 0.298 128 T C 1.204 175.918 174.700 0.024 0.000 0.998 128 T CA 0.967 63.089 62.100 0.037 0.000 1.124 128 T CB 1.115 69.982 68.868 -0.001 0.000 0.931 128 T HN 0.818 nan 8.240 nan 0.000 0.531 129 G N 1.538 110.341 108.800 0.006 0.000 2.176 129 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 129 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 129 G C 0.151 175.004 174.900 -0.079 0.000 0.979 129 G CA 0.096 45.180 45.100 -0.026 0.000 0.641 129 G HN 1.273 nan 8.290 nan 0.000 0.530 130 V N -2.974 116.899 119.914 -0.068 0.000 3.102 130 V HA 0.928 5.048 4.120 0.000 0.000 0.312 130 V C 0.222 176.285 176.094 -0.052 0.000 1.135 130 V CA -0.407 61.811 62.300 -0.137 0.000 1.022 130 V CB 1.694 33.362 31.823 -0.258 0.000 1.056 130 V HN 0.314 nan 8.190 nan 0.000 0.436 131 T N 2.601 117.114 114.554 -0.069 0.000 2.882 131 T HA 0.539 4.889 4.350 0.000 0.000 0.287 131 T C -0.193 174.483 174.700 -0.040 0.000 0.992 131 T CA -0.206 61.867 62.100 -0.044 0.000 1.076 131 T CB 1.331 70.159 68.868 -0.066 0.000 0.961 131 T HN 0.857 nan 8.240 nan 0.000 0.490 132 Q N 0.873 120.663 119.800 -0.017 0.000 2.823 132 Q HA 0.394 4.734 4.340 0.000 0.000 0.230 132 Q C 0.122 176.111 176.000 -0.017 0.000 1.026 132 Q CA -1.227 54.568 55.803 -0.013 0.000 0.940 132 Q CB 0.520 29.283 28.738 0.042 0.000 1.382 132 Q HN 0.575 nan 8.270 nan 0.000 0.502 133 N N 0.150 118.860 118.700 0.018 0.000 2.693 133 N HA -0.184 4.556 4.740 0.000 0.000 0.255 133 N C -0.207 175.290 175.510 -0.022 0.000 0.975 133 N CA 0.964 54.037 53.050 0.038 0.000 0.792 133 N CB -1.645 36.877 38.487 0.058 0.000 0.931 133 N HN 0.689 nan 8.380 nan 0.000 0.541 134 G N -1.199 107.538 108.800 -0.105 0.000 2.614 134 G HA2 0.489 4.449 3.960 0.000 0.000 0.239 134 G HA3 0.489 4.449 3.960 0.000 0.000 0.239 134 G C 0.594 175.358 174.900 -0.228 0.000 1.240 134 G CA 0.279 45.218 45.100 -0.268 0.000 0.842 134 G HN 0.440 nan 8.290 nan 0.000 0.584 135 G N -1.554 107.096 108.800 -0.249 0.000 2.733 135 G HA2 0.618 4.578 3.960 0.000 0.000 0.288 135 G HA3 0.618 4.578 3.960 0.000 0.000 0.288 135 G C -1.156 173.679 174.900 -0.108 0.000 1.373 135 G CA -0.080 44.978 45.100 -0.070 0.000 0.895 135 G HN 0.960 nan 8.290 nan 0.000 0.479 136 S N -1.956 113.799 115.700 0.092 0.000 2.618 136 S HA 0.551 5.021 4.470 0.000 0.000 0.277 136 S C 1.430 176.095 174.600 0.108 0.000 1.138 136 S CA 0.387 58.659 58.200 0.119 0.000 0.844 136 S CB 1.589 65.029 63.200 0.399 0.000 1.127 136 S HN 1.319 nan 8.310 nan 0.000 0.474 137 S N 2.286 118.022 115.700 0.059 0.000 2.371 137 S HA 0.001 4.471 4.470 0.000 0.000 0.224 137 S C 1.921 176.541 174.600 0.033 0.000 1.029 137 S CA 1.008 59.225 58.200 0.029 0.000 0.978 137 S CB -0.918 62.280 63.200 -0.003 0.000 0.833 137 S HN 1.057 nan 8.310 nan 0.000 0.466 138 A N -0.356 122.480 122.820 0.027 0.000 2.234 138 A HA 0.106 4.426 4.320 0.000 0.000 0.216 138 A C 1.386 178.996 177.584 0.044 0.000 1.167 138 A CA 0.936 52.969 52.037 -0.006 0.000 0.698 138 A CB -1.039 17.880 19.000 -0.134 0.000 0.779 138 A HN 0.669 nan 8.150 nan 0.000 0.475 139 c N 0.718 119.369 118.600 0.086 0.000 3.445 139 c HA 0.421 4.991 4.570 0.000 0.000 0.213 139 c C -0.059 174.062 174.090 0.053 0.000 1.319 139 c CA -1.012 55.345 56.329 0.048 0.000 1.402 139 c CB -1.260 41.281 42.510 0.052 0.000 1.819 139 c HN 0.401 nan 8.230 nan 0.000 0.491 140 K N 2.501 122.929 120.400 0.047 0.000 2.171 140 K HA 0.120 4.440 4.320 0.000 0.000 0.274 140 K C 0.506 177.134 176.600 0.046 0.000 1.110 140 K CA 0.075 56.389 56.287 0.045 0.000 0.952 140 K CB 0.176 32.699 32.500 0.039 0.000 1.309 140 K HN 0.550 nan 8.250 nan 0.000 0.414 141 R N 2.712 123.239 120.500 0.044 0.000 2.441 141 R HA 0.101 4.441 4.340 0.000 0.000 0.300 141 R C 0.233 176.557 176.300 0.040 0.000 1.284 141 R CA 0.651 56.776 56.100 0.042 0.000 1.069 141 R CB -0.419 29.907 30.300 0.044 0.000 1.087 141 R HN 0.775 nan 8.270 nan 0.000 0.519 142 G N 4.732 113.557 108.800 0.042 0.000 2.725 142 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 142 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 142 G C -1.864 173.054 174.900 0.031 0.000 1.357 142 G CA -0.519 44.602 45.100 0.035 0.000 0.866 142 G HN 0.474 nan 8.290 nan 0.000 0.548 143 P HA 0.250 nan 4.420 nan 0.000 0.225 143 P C 1.006 178.317 177.300 0.019 0.000 1.148 143 P CA 1.922 65.034 63.100 0.020 0.000 0.779 143 P CB 0.061 31.770 31.700 0.015 0.000 0.780 144 A N -0.573 122.260 122.820 0.021 0.000 2.256 144 A HA 0.412 4.732 4.320 0.000 0.000 0.318 144 A C 0.260 177.859 177.584 0.025 0.000 1.103 144 A CA -0.547 51.501 52.037 0.018 0.000 0.860 144 A CB 0.114 19.123 19.000 0.015 0.000 1.182 144 A HN -0.061 nan 8.150 nan 0.000 0.501 145 N N -0.503 118.210 118.700 0.020 0.000 2.381 145 N HA 0.473 5.213 4.740 0.000 0.000 0.241 145 N C 0.411 175.953 175.510 0.053 0.000 1.279 145 N CA 1.177 54.246 53.050 0.032 0.000 0.896 145 N CB 0.730 39.221 38.487 0.006 0.000 1.118 145 N HN 0.987 nan 8.380 nan 0.000 0.438 146 G N -1.320 107.538 108.800 0.096 0.000 2.677 146 G HA2 0.616 4.576 3.960 0.000 0.000 0.283 146 G HA3 0.616 4.576 3.960 0.000 0.000 0.283 146 G C -1.812 173.266 174.900 0.297 0.000 1.221 146 G CA -0.295 44.891 45.100 0.143 0.000 0.851 146 G HN 0.408 nan 8.290 nan 0.000 0.504 147 F N -1.820 118.152 119.950 0.038 0.000 3.122 147 F HA 0.636 5.163 4.527 0.000 0.000 0.325 147 F C -1.477 174.309 175.800 -0.023 0.000 1.162 147 F CA -1.891 56.144 58.000 0.058 0.000 0.876 147 F CB 0.613 39.752 39.000 0.232 0.000 1.429 147 F HN 0.412 nan 8.300 nan 0.000 0.484 148 F N 2.537 122.066 119.950 -0.702 0.000 2.557 148 F HA 0.146 4.673 4.527 0.000 0.000 0.384 148 F C 1.747 177.464 175.800 -0.138 0.000 1.057 148 F CA 0.849 58.586 58.000 -0.437 0.000 1.169 148 F CB 0.303 38.922 39.000 -0.636 0.000 1.070 148 F HN 0.455 nan 8.300 nan 0.000 0.554 149 S N 2.276 118.002 115.700 0.042 0.000 2.444 149 S HA -0.254 4.216 4.470 0.000 0.000 0.244 149 S C 1.711 176.305 174.600 -0.011 0.000 1.025 149 S CA 1.108 59.326 58.200 0.030 0.000 0.995 149 S CB -0.196 62.991 63.200 -0.022 0.000 0.781 149 S HN 0.586 nan 8.310 nan 0.000 0.496 150 R N 0.630 121.107 120.500 -0.038 0.000 2.362 150 R HA 0.506 4.846 4.340 0.000 0.000 0.227 150 R C -0.053 176.319 176.300 0.120 0.000 0.905 150 R CA -0.031 55.986 56.100 -0.139 0.000 1.067 150 R CB -0.432 29.707 30.300 -0.267 0.000 1.078 150 R HN 0.471 nan 8.270 nan 0.000 0.516 151 L N 0.418 121.769 121.223 0.214 0.000 2.341 151 L HA 0.464 4.804 4.340 0.000 0.000 0.267 151 L C -0.150 176.982 176.870 0.436 0.000 1.009 151 L CA -1.054 53.986 54.840 0.333 0.000 0.819 151 L CB 1.799 44.065 42.059 0.345 0.000 1.323 151 L HN -0.171 nan 8.230 nan 0.000 0.425 152 N N 1.478 120.341 118.700 0.272 0.000 2.564 152 N HA 0.136 4.876 4.740 0.000 0.000 0.248 152 N C -1.293 174.213 175.510 -0.007 0.000 0.986 152 N CA -0.446 52.679 53.050 0.124 0.000 0.921 152 N CB 1.118 39.608 38.487 0.004 0.000 1.136 152 N HN 0.454 nan 8.380 nan 0.000 0.509 153 W N 6.026 127.135 121.300 -0.318 0.000 2.304 153 W HA 0.317 4.977 4.660 -0.000 0.000 0.313 153 W C -0.983 175.371 176.519 -0.275 0.000 1.323 153 W CA -0.548 56.519 57.345 -0.463 0.000 1.223 153 W CB 0.233 29.184 29.460 -0.849 0.000 1.237 153 W HN 0.373 nan 8.180 nan 0.000 0.535 154 L N 6.962 128.357 121.223 0.287 0.000 2.313 154 L HA 0.458 4.798 4.340 0.000 0.000 0.283 154 L C 0.550 177.620 176.870 0.334 0.000 1.013 154 L CA -0.517 54.403 54.840 0.133 0.000 0.816 154 L CB 1.774 43.785 42.059 -0.080 0.000 1.236 154 L HN 0.315 nan 8.230 nan 0.000 0.419 155 T N -1.212 113.401 114.554 0.098 0.000 2.907 155 T HA 0.424 4.774 4.350 0.000 0.000 0.290 155 T C -0.373 174.321 174.700 -0.012 0.000 1.066 155 T CA -1.214 60.916 62.100 0.051 0.000 1.012 155 T CB 1.767 70.531 68.868 -0.172 0.000 1.184 155 T HN 0.580 nan 8.240 nan 0.000 0.522 156 K N 0.173 120.599 120.400 0.043 0.000 2.393 156 K HA 0.293 4.613 4.320 0.000 0.000 0.264 156 K C -0.204 176.369 176.600 -0.045 0.000 0.979 156 K CA -0.475 55.829 56.287 0.027 0.000 0.893 156 K CB 0.119 32.669 32.500 0.082 0.000 0.967 156 K HN 0.562 nan 8.250 nan 0.000 0.521 157 S N 0.745 116.422 115.700 -0.038 0.000 2.736 157 S HA 0.151 4.621 4.470 0.000 0.000 0.285 157 S C -1.259 173.332 174.600 -0.014 0.000 1.163 157 S CA -0.573 57.607 58.200 -0.034 0.000 1.025 157 S CB 0.562 63.736 63.200 -0.043 0.000 1.030 157 S HN 0.769 nan 8.310 nan 0.000 0.486 158 E N 2.829 123.022 120.200 -0.011 0.000 2.222 158 E HA -0.157 4.193 4.350 0.000 0.000 0.189 158 E C -0.315 176.290 176.600 0.008 0.000 1.415 158 E CA 0.759 57.158 56.400 -0.003 0.000 0.689 158 E CB -1.701 27.997 29.700 -0.002 0.000 1.107 158 E HN 0.953 nan 8.360 nan 0.000 0.350 159 S N -2.321 113.386 115.700 0.011 0.000 3.608 159 S HA -0.061 4.409 4.470 0.000 0.000 0.382 159 S C -0.169 174.457 174.600 0.044 0.000 0.945 159 S CA 0.736 58.951 58.200 0.025 0.000 1.256 159 S CB -1.106 62.105 63.200 0.019 0.000 0.913 159 S HN 1.216 nan 8.310 nan 0.000 0.518 160 A N 0.611 123.469 122.820 0.064 0.000 2.586 160 A HA 0.628 4.948 4.320 0.000 0.000 0.296 160 A C -1.495 176.172 177.584 0.140 0.000 1.040 160 A CA -0.720 51.373 52.037 0.094 0.000 0.701 160 A CB 0.822 19.856 19.000 0.058 0.000 1.277 160 A HN 0.835 nan 8.150 nan 0.000 0.413 161 Y N 2.630 122.967 120.300 0.061 0.000 2.488 161 Y HA 0.523 5.073 4.550 -0.000 0.000 0.330 161 Y C -2.502 173.439 175.900 0.068 0.000 1.013 161 Y CA -1.840 56.311 58.100 0.085 0.000 1.304 161 Y CB 1.669 40.206 38.460 0.129 0.000 1.098 161 Y HN 0.601 nan 8.280 nan 0.000 0.498 162 P HA -0.067 nan 4.420 nan 0.000 0.270 162 P C -0.743 176.680 177.300 0.205 0.000 1.221 162 P CA -0.103 63.071 63.100 0.122 0.000 0.788 162 P CB 0.692 32.414 31.700 0.037 0.000 0.904 163 V N 3.011 123.000 119.914 0.125 0.000 2.326 163 V HA 0.038 4.158 4.120 0.000 0.000 0.249 163 V C 0.627 176.780 176.094 0.099 0.000 1.114 163 V CA 0.042 62.408 62.300 0.109 0.000 1.028 163 V CB -1.056 30.799 31.823 0.053 0.000 1.170 163 V HN 0.346 nan 8.190 nan 0.000 0.494 164 L N 4.573 125.891 121.223 0.158 0.000 2.514 164 L HA 0.167 4.507 4.340 0.000 0.000 0.280 164 L C 0.559 177.469 176.870 0.067 0.000 1.223 164 L CA 0.617 55.544 54.840 0.145 0.000 0.864 164 L CB 0.062 42.286 42.059 0.275 0.000 1.118 164 L HN 0.711 nan 8.230 nan 0.000 0.494 165 N N 2.161 120.865 118.700 0.007 0.000 2.875 165 N HA 0.385 5.125 4.740 0.000 0.000 0.253 165 N C -1.320 174.118 175.510 -0.119 0.000 1.296 165 N CA -0.488 52.531 53.050 -0.052 0.000 0.816 165 N CB 1.141 39.605 38.487 -0.040 0.000 1.504 165 N HN 0.332 nan 8.380 nan 0.000 0.582 166 V N 0.057 119.859 119.914 -0.186 0.000 2.715 166 V HA 0.767 4.887 4.120 0.000 0.000 0.310 166 V C -0.102 175.903 176.094 -0.149 0.000 1.054 166 V CA -0.283 61.873 62.300 -0.239 0.000 0.928 166 V CB 1.688 33.216 31.823 -0.491 0.000 1.007 166 V HN 0.343 nan 8.190 nan 0.000 0.437 167 T N 5.656 120.153 114.554 -0.096 0.000 2.855 167 T HA 0.742 5.092 4.350 0.000 0.000 0.281 167 T C -0.606 174.089 174.700 -0.007 0.000 1.007 167 T CA -0.181 61.887 62.100 -0.054 0.000 1.009 167 T CB 1.353 70.188 68.868 -0.055 0.000 0.983 167 T HN 0.907 nan 8.240 nan 0.000 0.455 168 M N 4.373 123.983 119.600 0.016 0.000 2.134 168 M HA 0.409 4.889 4.480 0.000 0.000 0.249 168 M C -2.904 173.407 176.300 0.018 0.000 0.955 168 M CA -2.255 53.059 55.300 0.023 0.000 1.037 168 M CB 1.252 33.921 32.600 0.115 0.000 2.110 168 M HN 0.182 nan 8.290 nan 0.000 0.449 169 P HA 0.246 nan 4.420 nan 0.000 0.270 169 P C -1.079 176.210 177.300 -0.020 0.000 1.223 169 P CA -0.054 63.035 63.100 -0.018 0.000 0.785 169 P CB 0.475 32.153 31.700 -0.037 0.000 0.923 170 N N 1.316 119.984 118.700 -0.054 0.000 2.696 170 N HA 0.153 4.893 4.740 0.000 0.000 0.246 170 N C -0.471 174.935 175.510 -0.173 0.000 1.057 170 N CA -0.246 52.721 53.050 -0.138 0.000 0.867 170 N CB -0.688 37.713 38.487 -0.143 0.000 1.141 170 N HN 0.203 nan 8.380 nan 0.000 0.517 171 N N 1.191 119.788 118.700 -0.171 0.000 2.270 171 N HA 0.065 4.805 4.740 0.000 0.000 0.198 171 N C -0.617 174.772 175.510 -0.202 0.000 1.117 171 N CA -0.279 52.683 53.050 -0.148 0.000 0.845 171 N CB 0.512 38.943 38.487 -0.093 0.000 0.980 171 N HN 0.539 nan 8.380 nan 0.000 0.486 172 D N -0.125 120.058 120.400 -0.361 0.000 2.447 172 D HA -0.014 4.626 4.640 0.000 0.000 0.265 172 D C 0.854 176.879 176.300 -0.458 0.000 1.250 172 D CA 0.107 53.809 54.000 -0.497 0.000 1.046 172 D CB 0.552 40.682 40.800 -1.117 0.000 1.095 172 D HN 0.186 nan 8.370 nan 0.000 0.555 173 N N -0.891 117.594 118.700 -0.358 0.000 2.238 173 N HA 0.161 4.901 4.740 0.000 0.000 0.222 173 N C -0.323 175.148 175.510 -0.065 0.000 1.133 173 N CA -0.466 52.494 53.050 -0.150 0.000 0.854 173 N CB -0.508 37.974 38.487 -0.008 0.000 1.041 173 N HN 0.365 nan 8.380 nan 0.000 0.510 174 F N -2.361 117.553 119.950 -0.061 0.000 2.640 174 F HA 0.761 5.288 4.527 0.000 0.000 0.324 174 F C -0.711 175.030 175.800 -0.099 0.000 1.077 174 F CA -1.778 56.184 58.000 -0.063 0.000 0.965 174 F CB 0.434 39.403 39.000 -0.052 0.000 1.351 174 F HN -0.216 nan 8.300 nan 0.000 0.487 175 D N 0.775 121.294 120.400 0.198 0.000 2.329 175 D HA 0.349 4.989 4.640 0.000 0.000 0.246 175 D C -0.839 175.520 176.300 0.099 0.000 1.111 175 D CA -0.243 53.799 54.000 0.070 0.000 0.941 175 D CB 1.244 42.090 40.800 0.076 0.000 1.169 175 D HN 0.490 nan 8.370 nan 0.000 0.441 176 K N 0.618 120.961 120.400 -0.096 0.000 2.270 176 K HA 0.470 4.790 4.320 0.000 0.000 0.255 176 K C -0.952 175.568 176.600 -0.133 0.000 0.936 176 K CA -1.014 55.099 56.287 -0.291 0.000 0.809 176 K CB 2.175 34.204 32.500 -0.785 0.000 1.131 176 K HN 0.126 nan 8.250 nan 0.000 0.427 177 L N 3.946 125.182 121.223 0.021 0.000 2.277 177 L HA 0.361 4.701 4.340 0.000 0.000 0.284 177 L C -1.658 175.389 176.870 0.296 0.000 1.028 177 L CA -0.234 54.726 54.840 0.200 0.000 0.835 177 L CB 0.150 42.366 42.059 0.262 0.000 1.215 177 L HN 0.476 nan 8.230 nan 0.000 0.425 178 Y N 5.996 126.578 120.300 0.471 0.000 2.328 178 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 178 Y C 0.237 176.459 175.900 0.537 0.000 1.008 178 Y CA -0.683 57.739 58.100 0.537 0.000 1.129 178 Y CB 1.619 40.387 38.460 0.513 0.000 1.185 178 Y HN 0.544 nan 8.280 nan 0.000 0.476 179 I N 4.385 125.357 120.570 0.670 0.000 2.436 179 I HA 0.514 4.684 4.170 0.000 0.000 0.289 179 I C -1.324 175.012 176.117 0.365 0.000 1.010 179 I CA -0.512 61.006 61.300 0.364 0.000 1.098 179 I CB 1.308 39.428 38.000 0.201 0.000 1.266 179 I HN 0.795 nan 8.210 nan 0.000 0.434 180 W N 5.256 126.687 121.300 0.218 0.000 3.698 180 W HA 0.925 5.585 4.660 0.000 0.000 0.348 180 W C -0.689 175.887 176.519 0.094 0.000 1.157 180 W CA -1.131 56.288 57.345 0.122 0.000 0.951 180 W CB 0.292 29.804 29.460 0.086 0.000 1.671 180 W HN 0.818 nan 8.180 nan 0.000 0.615 181 G N -0.228 108.775 108.800 0.338 0.000 2.368 181 G HA2 0.478 4.438 3.960 0.000 0.000 0.293 181 G HA3 0.478 4.438 3.960 0.000 0.000 0.293 181 G C -2.109 172.941 174.900 0.250 0.000 1.467 181 G CA -0.251 44.954 45.100 0.175 0.000 0.804 181 G HN 1.109 nan 8.290 nan 0.000 0.535 182 V N -0.723 119.302 119.914 0.186 0.000 2.769 182 V HA 0.784 4.904 4.120 0.000 0.000 0.312 182 V C -0.410 175.605 176.094 -0.132 0.000 1.061 182 V CA -0.887 61.417 62.300 0.007 0.000 0.931 182 V CB 1.659 33.482 31.823 -0.001 0.000 1.010 182 V HN 1.033 nan 8.190 nan 0.000 0.433 183 H N 5.103 123.972 119.070 -0.334 0.000 2.562 183 H HA 0.436 4.992 4.556 0.000 0.000 0.314 183 H C -0.851 174.325 175.328 -0.253 0.000 1.079 183 H CA -0.740 55.142 56.048 -0.277 0.000 1.349 183 H CB 0.654 30.282 29.762 -0.223 0.000 1.432 183 H HN 0.844 nan 8.280 nan 0.000 0.479 184 H N 6.848 125.906 119.070 -0.020 0.000 2.746 184 H HA 0.180 4.736 4.556 -0.000 0.000 0.269 184 H C -2.337 172.877 175.328 -0.189 0.000 1.248 184 H CA -1.891 54.102 56.048 -0.092 0.000 1.258 184 H CB 0.725 30.515 29.762 0.047 0.000 1.441 184 H HN 0.571 nan 8.280 nan 0.000 0.508 185 P HA -0.107 nan 4.420 nan 0.000 0.267 185 P C 1.119 178.455 177.300 0.060 0.000 1.201 185 P CA 0.324 63.337 63.100 -0.144 0.000 0.775 185 P CB 0.899 32.560 31.700 -0.064 0.000 0.854 186 S N 0.349 116.122 115.700 0.123 0.000 2.436 186 S HA 0.011 4.481 4.470 0.000 0.000 0.228 186 S C 0.745 175.405 174.600 0.101 0.000 1.014 186 S CA 1.183 59.459 58.200 0.127 0.000 0.950 186 S CB -0.806 62.477 63.200 0.139 0.000 0.784 186 S HN 0.684 nan 8.310 nan 0.000 0.504 187 T N -2.183 112.423 114.554 0.088 0.000 2.792 187 T HA 0.449 4.799 4.350 0.000 0.000 0.303 187 T C 0.044 174.781 174.700 0.063 0.000 1.310 187 T CA -0.846 61.298 62.100 0.073 0.000 1.007 187 T CB 0.927 69.840 68.868 0.075 0.000 1.335 187 T HN -0.080 nan 8.240 nan 0.000 0.504 188 N N 0.463 119.195 118.700 0.053 0.000 2.069 188 N HA -0.138 4.602 4.740 0.000 0.000 0.191 188 N C 1.732 177.272 175.510 0.050 0.000 1.031 188 N CA 1.631 54.709 53.050 0.047 0.000 0.852 188 N CB -0.500 38.010 38.487 0.038 0.000 1.018 188 N HN 0.615 nan 8.380 nan 0.000 0.423 189 Q N 0.982 120.810 119.800 0.047 0.000 2.152 189 Q HA -0.123 4.217 4.340 0.000 0.000 0.206 189 Q C 1.841 177.868 176.000 0.044 0.000 0.985 189 Q CA 1.189 57.017 55.803 0.042 0.000 0.863 189 Q CB -0.221 28.541 28.738 0.040 0.000 0.904 189 Q HN 0.527 nan 8.270 nan 0.000 0.422 190 E N -0.486 119.749 120.200 0.059 0.000 2.216 190 E HA -0.207 4.143 4.350 0.000 0.000 0.192 190 E C 1.781 178.433 176.600 0.087 0.000 0.988 190 E CA 0.570 57.012 56.400 0.070 0.000 0.834 190 E CB 0.213 29.974 29.700 0.101 0.000 0.772 190 E HN 0.269 nan 8.360 nan 0.000 0.479 191 Q N 0.403 120.263 119.800 0.100 0.000 1.916 191 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 191 Q C 2.185 178.272 176.000 0.145 0.000 0.983 191 Q CA 3.196 59.094 55.803 0.159 0.000 0.846 191 Q CB -0.928 27.866 28.738 0.094 0.000 0.909 191 Q HN 0.303 nan 8.270 nan 0.000 0.427 192 T N -0.606 113.999 114.554 0.085 0.000 2.721 192 T HA -0.236 4.114 4.350 0.000 0.000 0.268 192 T C 1.807 176.531 174.700 0.040 0.000 1.038 192 T CA 1.661 63.799 62.100 0.064 0.000 1.145 192 T CB -0.709 68.185 68.868 0.043 0.000 0.858 192 T HN 0.338 nan 8.240 nan 0.000 0.459 193 N N 0.624 119.334 118.700 0.016 0.000 2.244 193 N HA -0.013 4.727 4.740 0.000 0.000 0.183 193 N C 1.585 177.041 175.510 -0.089 0.000 1.016 193 N CA 0.902 53.940 53.050 -0.021 0.000 0.866 193 N CB -0.210 38.267 38.487 -0.017 0.000 0.980 193 N HN 0.324 nan 8.380 nan 0.000 0.430 194 L N -0.852 120.264 121.223 -0.177 0.000 2.253 194 L HA 0.055 4.395 4.340 0.000 0.000 0.205 194 L C 0.792 177.313 176.870 -0.582 0.000 1.078 194 L CA 1.156 55.689 54.840 -0.511 0.000 0.805 194 L CB -0.271 41.264 42.059 -0.873 0.000 0.963 194 L HN 0.161 nan 8.230 nan 0.000 0.459 195 Y N -3.424 116.933 120.300 0.095 0.000 2.563 195 Y HA 0.388 4.938 4.550 -0.000 0.000 0.250 195 Y C 1.423 177.355 175.900 0.054 0.000 1.126 195 Y CA -0.033 58.113 58.100 0.077 0.000 1.231 195 Y CB 0.519 38.806 38.460 -0.288 0.000 1.288 195 Y HN -0.205 nan 8.280 nan 0.000 0.537 196 V N -2.000 118.004 119.914 0.149 0.000 0.441 196 V HA -0.435 3.685 4.120 0.000 0.000 0.092 196 V C 0.445 176.584 176.094 0.075 0.000 2.557 196 V CA 1.714 64.077 62.300 0.105 0.000 3.721 196 V CB -1.194 30.706 31.823 0.130 0.000 0.992 196 V HN 0.323 nan 8.190 nan 0.000 1.042 197 Q N 0.069 119.904 119.800 0.058 0.000 2.311 197 Q HA 0.663 5.003 4.340 0.000 0.000 0.272 197 Q C 0.941 176.950 176.000 0.014 0.000 1.012 197 Q CA 0.825 56.637 55.803 0.015 0.000 0.891 197 Q CB 1.050 29.765 28.738 -0.039 0.000 1.201 197 Q HN 0.706 nan 8.270 nan 0.000 0.391 198 A N 1.995 124.822 122.820 0.011 0.000 2.239 198 A HA 0.134 4.454 4.320 0.000 0.000 0.209 198 A C 0.431 178.013 177.584 -0.004 0.000 1.171 198 A CA 0.710 52.755 52.037 0.013 0.000 0.768 198 A CB 0.238 19.246 19.000 0.014 0.000 0.790 198 A HN 0.415 nan 8.150 nan 0.000 0.478 199 S N -1.300 114.383 115.700 -0.028 0.000 2.616 199 S HA 0.525 4.995 4.470 0.000 0.000 0.276 199 S C -0.001 174.539 174.600 -0.100 0.000 1.159 199 S CA -0.014 58.156 58.200 -0.051 0.000 1.000 199 S CB 0.320 63.500 63.200 -0.033 0.000 1.117 199 S HN 0.767 nan 8.310 nan 0.000 0.464 200 G N 2.262 110.971 108.800 -0.152 0.000 2.535 200 G HA2 0.769 4.729 3.960 0.000 0.000 0.303 200 G HA3 0.769 4.729 3.960 0.000 0.000 0.303 200 G C -0.673 174.117 174.900 -0.183 0.000 1.237 200 G CA -0.721 44.239 45.100 -0.233 0.000 0.986 200 G HN 0.848 nan 8.290 nan 0.000 0.494 201 R N -1.316 119.062 120.500 -0.203 0.000 2.633 201 R HA 0.409 4.749 4.340 0.000 0.000 0.256 201 R C -2.310 173.894 176.300 -0.160 0.000 1.131 201 R CA -0.463 55.546 56.100 -0.152 0.000 0.994 201 R CB 1.728 31.961 30.300 -0.112 0.000 1.261 201 R HN 0.443 nan 8.270 nan 0.000 0.446 202 V N 3.352 123.171 119.914 -0.157 0.000 2.444 202 V HA 0.543 4.663 4.120 0.000 0.000 0.294 202 V C -0.657 175.292 176.094 -0.242 0.000 1.022 202 V CA -0.437 61.745 62.300 -0.197 0.000 0.850 202 V CB 2.178 33.898 31.823 -0.171 0.000 0.992 202 V HN 0.841 nan 8.190 nan 0.000 0.426 203 T N 4.220 118.608 114.554 -0.276 0.000 2.841 203 T HA 0.628 4.978 4.350 0.000 0.000 0.285 203 T C -0.675 173.795 174.700 -0.383 0.000 0.991 203 T CA -0.505 61.431 62.100 -0.274 0.000 0.966 203 T CB 1.723 70.487 68.868 -0.173 0.000 0.962 203 T HN 0.292 nan 8.240 nan 0.000 0.438 204 V N 3.660 123.301 119.914 -0.455 0.000 2.443 204 V HA 0.760 4.880 4.120 0.000 0.000 0.293 204 V C -0.159 175.795 176.094 -0.233 0.000 1.021 204 V CA -0.636 61.363 62.300 -0.502 0.000 0.848 204 V CB 1.404 32.618 31.823 -1.016 0.000 0.998 204 V HN 1.116 nan 8.190 nan 0.000 0.424 205 S N 2.796 118.395 115.700 -0.168 0.000 2.651 205 S HA 0.956 5.426 4.470 0.000 0.000 0.279 205 S C -0.364 174.203 174.600 -0.055 0.000 1.148 205 S CA -0.326 57.821 58.200 -0.088 0.000 0.837 205 S CB 2.542 65.691 63.200 -0.085 0.000 1.138 205 S HN 0.895 nan 8.310 nan 0.000 0.478 206 T N -1.848 112.690 114.554 -0.027 0.000 2.654 206 T HA 0.547 4.897 4.350 0.000 0.000 0.289 206 T C 0.377 175.068 174.700 -0.015 0.000 1.062 206 T CA -1.046 61.048 62.100 -0.010 0.000 1.041 206 T CB 1.152 70.031 68.868 0.020 0.000 1.417 206 T HN 0.513 nan 8.240 nan 0.000 0.510 207 R N -0.533 119.961 120.500 -0.010 0.000 2.236 207 R HA 0.079 4.419 4.340 0.000 0.000 0.208 207 R C 2.640 178.935 176.300 -0.008 0.000 1.036 207 R CA 0.596 56.689 56.100 -0.012 0.000 1.001 207 R CB 0.027 30.320 30.300 -0.012 0.000 0.896 207 R HN 0.490 nan 8.270 nan 0.000 0.464 208 R N 0.294 120.793 120.500 -0.002 0.000 2.167 208 R HA 0.100 4.440 4.340 0.000 0.000 0.201 208 R C 0.633 176.933 176.300 -0.000 0.000 1.024 208 R CA 0.985 57.086 56.100 0.002 0.000 1.053 208 R CB 0.227 30.533 30.300 0.010 0.000 0.987 208 R HN 0.314 nan 8.270 nan 0.000 0.493 209 S N -0.349 115.352 115.700 0.001 0.000 2.671 209 S HA 0.581 5.051 4.470 0.000 0.000 0.299 209 S C -1.098 173.491 174.600 -0.018 0.000 1.116 209 S CA -0.718 57.478 58.200 -0.006 0.000 0.912 209 S CB 2.030 65.232 63.200 0.003 0.000 1.130 209 S HN 0.396 nan 8.310 nan 0.000 0.501 210 Q N 1.159 120.943 119.800 -0.027 0.000 2.380 210 Q HA 0.225 4.565 4.340 0.000 0.000 0.245 210 Q C -2.228 173.743 176.000 -0.047 0.000 0.893 210 Q CA -0.299 55.478 55.803 -0.043 0.000 0.922 210 Q CB 1.571 30.281 28.738 -0.046 0.000 1.432 210 Q HN 0.965 nan 8.270 nan 0.000 0.434 211 Q N 1.773 121.543 119.800 -0.050 0.000 2.321 211 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 211 Q C -1.203 174.742 176.000 -0.090 0.000 1.032 211 Q CA -0.778 54.992 55.803 -0.055 0.000 0.784 211 Q CB 2.537 31.261 28.738 -0.023 0.000 1.264 211 Q HN 0.471 nan 8.270 nan 0.000 0.448 212 T N 3.525 118.016 114.554 -0.105 0.000 2.829 212 T HA 0.649 4.999 4.350 0.000 0.000 0.280 212 T C -0.697 173.928 174.700 -0.124 0.000 0.999 212 T CA -0.532 61.494 62.100 -0.123 0.000 0.983 212 T CB 0.751 69.560 68.868 -0.098 0.000 0.968 212 T HN 0.572 nan 8.240 nan 0.000 0.446 213 I N 4.682 125.173 120.570 -0.130 0.000 2.740 213 I HA 0.545 4.715 4.170 0.000 0.000 0.303 213 I C -0.311 175.766 176.117 -0.067 0.000 1.044 213 I CA -1.346 59.892 61.300 -0.104 0.000 1.064 213 I CB 1.967 39.882 38.000 -0.143 0.000 1.249 213 I HN 0.710 nan 8.210 nan 0.000 0.433 214 I N 5.228 125.786 120.570 -0.020 0.000 2.439 214 I HA 0.281 4.451 4.170 0.000 0.000 0.283 214 I C -2.269 173.854 176.117 0.011 0.000 1.023 214 I CA -1.752 59.532 61.300 -0.027 0.000 1.100 214 I CB 2.216 40.207 38.000 -0.015 0.000 1.238 214 I HN 0.227 nan 8.210 nan 0.000 0.445 215 P HA -0.021 nan 4.420 nan 0.000 0.267 215 P C -0.990 176.377 177.300 0.113 0.000 1.195 215 P CA 0.125 63.162 63.100 -0.105 0.000 0.773 215 P CB 0.400 31.971 31.700 -0.215 0.000 0.837 216 N N 1.686 120.614 118.700 0.380 0.000 2.558 216 N HA 0.264 5.004 4.740 0.000 0.000 0.285 216 N C -0.702 174.910 175.510 0.170 0.000 1.112 216 N CA -0.420 52.763 53.050 0.221 0.000 0.857 216 N CB 0.751 39.331 38.487 0.155 0.000 1.376 216 N HN 0.155 nan 8.380 nan 0.000 0.526 217 I N 1.284 121.908 120.570 0.090 0.000 2.779 217 I HA 0.490 4.660 4.170 0.000 0.000 0.285 217 I C 1.357 177.512 176.117 0.063 0.000 1.134 217 I CA 0.582 61.924 61.300 0.070 0.000 1.398 217 I CB 0.612 38.642 38.000 0.049 0.000 1.404 217 I HN 0.639 nan 8.210 nan 0.000 0.587 218 G N 2.587 111.429 108.800 0.070 0.000 2.339 218 G HA2 0.298 4.258 3.960 0.000 0.000 0.302 218 G HA3 0.298 4.258 3.960 0.000 0.000 0.302 218 G C -1.510 173.441 174.900 0.085 0.000 1.425 218 G CA -0.849 44.290 45.100 0.065 0.000 0.899 218 G HN 0.520 nan 8.290 nan 0.000 0.619 219 S N -0.287 115.465 115.700 0.088 0.000 2.541 219 S HA 0.810 5.280 4.470 0.000 0.000 0.283 219 S C 0.184 174.853 174.600 0.114 0.000 1.196 219 S CA -0.520 57.751 58.200 0.118 0.000 1.062 219 S CB 1.230 64.508 63.200 0.130 0.000 1.009 219 S HN 0.610 nan 8.310 nan 0.000 0.502 220 R N 1.625 122.211 120.500 0.142 0.000 2.725 220 R HA 0.456 4.796 4.340 0.000 0.000 0.277 220 R C -2.987 173.424 176.300 0.185 0.000 0.987 220 R CA -2.284 53.892 56.100 0.127 0.000 0.901 220 R CB 1.037 31.397 30.300 0.099 0.000 1.207 220 R HN 0.342 nan 8.270 nan 0.000 0.463 221 P HA -0.192 nan 4.420 nan 0.000 0.266 221 P C -0.881 176.592 177.300 0.288 0.000 1.162 221 P CA 0.477 63.689 63.100 0.188 0.000 0.758 221 P CB 0.363 32.124 31.700 0.102 0.000 0.774 222 W N 3.061 124.365 121.300 0.007 0.000 2.253 222 W HA 0.329 4.989 4.660 -0.000 0.000 0.322 222 W C -0.277 176.234 176.519 -0.014 0.000 1.342 222 W CA 0.448 57.794 57.345 0.001 0.000 1.218 222 W CB 0.229 29.691 29.460 0.002 0.000 1.205 222 W HN -0.000 nan 8.180 nan 0.000 0.551 223 V N 5.799 125.776 119.914 0.104 0.000 2.488 223 V HA 0.302 4.422 4.120 0.000 0.000 0.293 223 V C 0.181 176.250 176.094 -0.043 0.000 1.027 223 V CA -1.405 60.917 62.300 0.036 0.000 0.862 223 V CB 1.418 33.240 31.823 -0.003 0.000 1.008 223 V HN 0.636 nan 8.190 nan 0.000 0.428 224 R N 3.562 124.065 120.500 0.005 0.000 3.525 224 R HA -0.234 4.106 4.340 0.000 0.000 0.276 224 R C 1.241 177.482 176.300 -0.098 0.000 1.116 224 R CA 0.757 56.841 56.100 -0.026 0.000 0.745 224 R CB -1.719 28.551 30.300 -0.051 0.000 1.185 224 R HN 1.629 nan 8.270 nan 0.000 0.454 225 G N -0.938 107.821 108.800 -0.069 0.000 2.184 225 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 225 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 225 G C -0.009 174.366 174.900 -0.875 0.000 0.975 225 G CA 0.574 45.435 45.100 -0.398 0.000 0.642 225 G HN 0.322 nan 8.290 nan 0.000 0.536 226 Q N -0.151 119.331 119.800 -0.530 0.000 2.331 226 Q HA 0.403 4.743 4.340 0.000 0.000 0.257 226 Q C -1.700 174.111 176.000 -0.316 0.000 0.957 226 Q CA -1.924 53.600 55.803 -0.464 0.000 0.923 226 Q CB 1.855 30.272 28.738 -0.534 0.000 1.212 226 Q HN 0.205 nan 8.270 nan 0.000 0.443 227 P HA -0.040 nan 4.420 nan 0.000 0.224 227 P C 0.463 177.834 177.300 0.119 0.000 1.157 227 P CA 0.625 63.727 63.100 0.003 0.000 0.799 227 P CB 0.420 32.172 31.700 0.086 0.000 0.809 228 G N -0.347 108.573 108.800 0.199 0.000 2.562 228 G HA2 0.449 4.409 3.960 0.000 0.000 0.275 228 G HA3 0.449 4.409 3.960 0.000 0.000 0.275 228 G C -0.368 174.815 174.900 0.472 0.000 1.196 228 G CA -0.067 45.247 45.100 0.356 0.000 0.908 228 G HN -0.029 nan 8.290 nan 0.000 0.524 229 R N -1.592 119.218 120.500 0.516 0.000 2.855 229 R HA 0.612 4.952 4.340 0.000 0.000 0.266 229 R C -1.315 175.308 176.300 0.539 0.000 1.034 229 R CA -0.761 55.658 56.100 0.532 0.000 0.944 229 R CB 1.725 32.209 30.300 0.306 0.000 1.219 229 R HN 0.366 nan 8.270 nan 0.000 0.474 230 I N 0.390 121.213 120.570 0.421 0.000 2.389 230 I HA 0.379 4.549 4.170 0.000 0.000 0.288 230 I C -0.551 175.697 176.117 0.220 0.000 0.999 230 I CA 0.184 61.620 61.300 0.227 0.000 1.129 230 I CB 1.997 40.031 38.000 0.056 0.000 1.288 230 I HN 0.441 nan 8.210 nan 0.000 0.444 231 S N 6.494 122.322 115.700 0.213 0.000 2.554 231 S HA 0.628 5.098 4.470 0.000 0.000 0.278 231 S C -0.131 174.372 174.600 -0.161 0.000 1.242 231 S CA -0.445 57.800 58.200 0.075 0.000 1.051 231 S CB 0.773 64.118 63.200 0.243 0.000 0.986 231 S HN 0.319 nan 8.310 nan 0.000 0.502 232 I N 2.930 123.274 120.570 -0.377 0.000 2.433 232 I HA 0.437 4.607 4.170 0.000 0.000 0.292 232 I C -1.197 174.498 176.117 -0.702 0.000 1.001 232 I CA -0.579 60.457 61.300 -0.439 0.000 1.119 232 I CB 1.234 39.045 38.000 -0.316 0.000 1.289 232 I HN 0.594 nan 8.210 nan 0.000 0.438 233 Y N 4.097 124.067 120.300 -0.549 0.000 2.630 233 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 233 Y C -0.449 175.075 175.900 -0.626 0.000 1.051 233 Y CA -0.665 57.020 58.100 -0.690 0.000 1.121 233 Y CB 1.840 39.489 38.460 -1.351 0.000 1.299 233 Y HN 0.632 nan 8.280 nan 0.000 0.498 234 W N -1.168 119.912 121.300 -0.366 0.000 3.031 234 W HA 0.852 5.512 4.660 0.000 0.000 0.337 234 W C -1.994 174.617 176.519 0.153 0.000 1.187 234 W CA -1.024 56.244 57.345 -0.129 0.000 1.166 234 W CB 1.653 31.065 29.460 -0.079 0.000 1.437 234 W HN 0.373 nan 8.180 nan 0.000 0.551 235 T N 2.916 117.731 114.554 0.435 0.000 3.105 235 T HA 0.426 4.776 4.350 0.000 0.000 0.321 235 T C -1.128 173.818 174.700 0.410 0.000 1.135 235 T CA -0.568 61.746 62.100 0.357 0.000 1.053 235 T CB 0.975 70.131 68.868 0.481 0.000 1.133 235 T HN 0.432 nan 8.240 nan 0.000 0.463 236 I N 3.186 123.932 120.570 0.294 0.000 2.336 236 I HA 0.474 4.644 4.170 0.000 0.000 0.292 236 I C -0.390 175.842 176.117 0.192 0.000 0.991 236 I CA -0.888 60.559 61.300 0.244 0.000 1.227 236 I CB 1.607 39.727 38.000 0.201 0.000 1.366 236 I HN 0.253 nan 8.210 nan 0.000 0.466 237 V N 6.916 126.935 119.914 0.175 0.000 2.334 237 V HA 0.272 4.392 4.120 0.000 0.000 0.281 237 V C 0.176 176.290 176.094 0.034 0.000 1.016 237 V CA -0.886 61.495 62.300 0.134 0.000 0.832 237 V CB 1.236 33.202 31.823 0.240 0.000 0.999 237 V HN 0.636 nan 8.190 nan 0.000 0.439 238 K N 5.439 125.852 120.400 0.021 0.000 2.258 238 K HA 0.287 4.607 4.320 0.000 0.000 0.264 238 K C -2.516 174.048 176.600 -0.061 0.000 1.007 238 K CA -1.368 54.910 56.287 -0.016 0.000 0.941 238 K CB 0.397 32.897 32.500 -0.000 0.000 0.966 238 K HN 0.369 nan 8.250 nan 0.000 0.480 239 P HA -0.077 nan 4.420 nan 0.000 0.260 239 P C 0.345 177.590 177.300 -0.091 0.000 1.185 239 P CA 1.207 64.225 63.100 -0.135 0.000 0.763 239 P CB 0.496 32.122 31.700 -0.124 0.000 0.776 240 G N 2.162 110.904 108.800 -0.097 0.000 2.284 240 G HA2 -0.220 3.740 3.960 0.000 0.000 0.230 240 G HA3 -0.220 3.740 3.960 0.000 0.000 0.230 240 G C 0.418 175.289 174.900 -0.048 0.000 1.021 240 G CA 0.026 45.087 45.100 -0.066 0.000 0.619 240 G HN 0.563 nan 8.290 nan 0.000 0.510 241 D N -0.075 120.301 120.400 -0.041 0.000 2.414 241 D HA 0.580 5.220 4.640 0.000 0.000 0.251 241 D C 0.152 176.443 176.300 -0.015 0.000 1.252 241 D CA 0.548 54.536 54.000 -0.020 0.000 0.999 241 D CB 1.593 42.391 40.800 -0.002 0.000 1.093 241 D HN 0.699 nan 8.370 nan 0.000 0.515 242 V N 1.696 121.608 119.914 -0.003 0.000 2.888 242 V HA 0.444 4.564 4.120 0.000 0.000 0.309 242 V C -1.315 174.781 176.094 0.003 0.000 1.114 242 V CA -0.849 61.451 62.300 -0.001 0.000 0.940 242 V CB 1.944 33.756 31.823 -0.019 0.000 1.021 242 V HN 0.443 nan 8.190 nan 0.000 0.426 243 L N 6.681 127.905 121.223 0.002 0.000 2.307 243 L HA 0.790 5.130 4.340 0.000 0.000 0.282 243 L C -0.868 175.952 176.870 -0.085 0.000 1.051 243 L CA 0.259 55.068 54.840 -0.052 0.000 0.804 243 L CB 1.669 43.636 42.059 -0.154 0.000 1.197 243 L HN 0.528 nan 8.230 nan 0.000 0.431 244 V N 6.761 126.605 119.914 -0.117 0.000 2.482 244 V HA 0.432 4.552 4.120 0.000 0.000 0.295 244 V C -0.235 175.746 176.094 -0.189 0.000 1.026 244 V CA -0.404 61.818 62.300 -0.130 0.000 0.856 244 V CB 1.583 33.346 31.823 -0.099 0.000 1.001 244 V HN 0.598 nan 8.190 nan 0.000 0.424 245 I N 5.082 125.528 120.570 -0.207 0.000 2.321 245 I HA 0.467 4.637 4.170 0.000 0.000 0.291 245 I C -0.085 175.948 176.117 -0.139 0.000 0.998 245 I CA -0.171 60.988 61.300 -0.234 0.000 1.227 245 I CB 1.322 39.195 38.000 -0.212 0.000 1.368 245 I HN 0.529 nan 8.210 nan 0.000 0.466 246 N N 4.996 123.608 118.700 -0.147 0.000 2.399 246 N HA 0.446 5.186 4.740 0.000 0.000 0.284 246 N C -1.672 173.789 175.510 -0.081 0.000 1.025 246 N CA -0.045 52.954 53.050 -0.085 0.000 0.885 246 N CB 2.061 40.495 38.487 -0.088 0.000 1.339 246 N HN 0.609 nan 8.380 nan 0.000 0.487 247 S N 2.432 118.126 115.700 -0.010 0.000 2.548 247 S HA 0.272 4.742 4.470 0.000 0.000 0.278 247 S C -0.545 174.106 174.600 0.085 0.000 1.150 247 S CA -0.777 57.416 58.200 -0.012 0.000 0.907 247 S CB 0.218 63.393 63.200 -0.042 0.000 1.108 247 S HN 0.734 nan 8.310 nan 0.000 0.459 248 N N 2.158 120.854 118.700 -0.007 0.000 2.275 248 N HA 0.514 5.254 4.740 0.000 0.000 0.236 248 N C 0.237 175.499 175.510 -0.413 0.000 1.154 248 N CA -0.364 52.695 53.050 0.015 0.000 0.866 248 N CB 1.009 39.498 38.487 0.004 0.000 1.093 248 N HN 0.801 nan 8.380 nan 0.000 0.515 249 G N 0.250 108.690 108.800 -0.600 0.000 2.378 249 G HA2 0.183 4.143 3.960 0.000 0.000 0.302 249 G HA3 0.183 4.143 3.960 0.000 0.000 0.302 249 G C -0.772 173.637 174.900 -0.818 0.000 1.669 249 G CA -0.838 43.645 45.100 -1.029 0.000 0.920 249 G HN 0.120 nan 8.290 nan 0.000 0.697 250 N N -2.481 115.416 118.700 -1.339 0.000 2.878 250 N HA -0.185 4.555 4.740 0.000 0.000 0.247 250 N C 0.225 175.495 175.510 -0.400 0.000 1.021 250 N CA 1.216 53.686 53.050 -0.967 0.000 0.873 250 N CB -1.227 36.863 38.487 -0.662 0.000 1.128 250 N HN 1.159 nan 8.380 nan 0.000 0.571 251 L N 0.375 121.451 121.223 -0.244 0.000 2.380 251 L HA 0.492 4.832 4.340 0.000 0.000 0.273 251 L C -0.162 176.623 176.870 -0.142 0.000 1.138 251 L CA -0.145 54.616 54.840 -0.132 0.000 0.832 251 L CB 0.468 42.467 42.059 -0.100 0.000 1.124 251 L HN 0.100 nan 8.230 nan 0.000 0.454 252 I N 6.137 126.631 120.570 -0.127 0.000 2.557 252 I HA 0.440 4.610 4.170 0.000 0.000 0.277 252 I C 0.577 176.662 176.117 -0.053 0.000 1.106 252 I CA -0.008 61.194 61.300 -0.163 0.000 1.180 252 I CB 0.585 38.483 38.000 -0.172 0.000 1.392 252 I HN 0.818 nan 8.210 nan 0.000 0.506 253 A N 7.123 129.797 122.820 -0.243 0.000 2.475 253 A HA 0.479 4.799 4.320 0.000 0.000 0.239 253 A C -2.356 175.227 177.584 -0.002 0.000 1.087 253 A CA -0.464 51.380 52.037 -0.322 0.000 0.779 253 A CB -0.483 17.835 19.000 -1.137 0.000 1.036 253 A HN 0.376 nan 8.150 nan 0.000 0.506 254 P HA 0.460 nan 4.420 nan 0.000 0.284 254 P C -0.027 177.651 177.300 0.629 0.000 1.258 254 P CA -0.434 62.907 63.100 0.403 0.000 0.824 254 P CB 1.043 32.991 31.700 0.413 0.000 1.038 255 R N 0.662 121.603 120.500 0.734 0.000 2.344 255 R HA 0.457 4.797 4.340 0.000 0.000 0.209 255 R C 0.930 177.551 176.300 0.535 0.000 0.886 255 R CA 0.121 56.639 56.100 0.697 0.000 1.040 255 R CB 0.514 31.155 30.300 0.569 0.000 1.114 255 R HN 0.669 nan 8.270 nan 0.000 0.547 256 G N -0.149 108.917 108.800 0.444 0.000 2.393 256 G HA2 0.215 4.175 3.960 0.000 0.000 0.264 256 G HA3 0.215 4.175 3.960 0.000 0.000 0.264 256 G C -1.980 172.768 174.900 -0.254 0.000 1.221 256 G CA -0.640 44.330 45.100 -0.216 0.000 0.912 256 G HN 0.108 nan 8.290 nan 0.000 0.483 257 Y N -1.390 118.405 120.300 -0.842 0.000 2.638 257 Y HA 0.863 5.413 4.550 0.000 0.000 0.339 257 Y C -1.519 173.949 175.900 -0.720 0.000 1.084 257 Y CA -2.562 55.161 58.100 -0.628 0.000 1.068 257 Y CB 1.223 39.253 38.460 -0.717 0.000 1.294 257 Y HN 0.417 nan 8.280 nan 0.000 0.480 258 F N 0.831 120.863 119.950 0.136 0.000 2.436 258 F HA 0.506 5.033 4.527 -0.000 0.000 0.340 258 F C 0.395 176.323 175.800 0.213 0.000 1.113 258 F CA -0.982 57.116 58.000 0.163 0.000 1.022 258 F CB 1.893 41.006 39.000 0.189 0.000 1.128 258 F HN 0.437 nan 8.300 nan 0.000 0.466 259 K N 4.436 124.998 120.400 0.269 0.000 2.412 259 K HA 0.363 4.683 4.320 0.000 0.000 0.281 259 K C -0.268 176.374 176.600 0.069 0.000 1.027 259 K CA -0.149 56.198 56.287 0.100 0.000 0.989 259 K CB 0.328 32.755 32.500 -0.122 0.000 0.935 259 K HN 0.692 nan 8.250 nan 0.000 0.475 260 M N 4.617 124.245 119.600 0.048 0.000 2.336 260 M HA 0.495 4.975 4.480 0.000 0.000 0.342 260 M C 0.166 176.456 176.300 -0.018 0.000 1.128 260 M CA -0.412 54.906 55.300 0.030 0.000 1.016 260 M CB 1.751 34.390 32.600 0.066 0.000 1.665 260 M HN 0.598 nan 8.290 nan 0.000 0.445 261 R N 0.732 121.203 120.500 -0.047 0.000 2.888 261 R HA 0.742 5.082 4.340 0.000 0.000 0.264 261 R C -0.847 175.424 176.300 -0.048 0.000 1.045 261 R CA -1.011 55.054 56.100 -0.058 0.000 0.962 261 R CB 1.471 31.712 30.300 -0.098 0.000 1.210 261 R HN 0.659 nan 8.270 nan 0.000 0.479 262 T N -1.613 112.918 114.554 -0.039 0.000 2.786 262 T HA 0.754 5.104 4.350 0.000 0.000 0.283 262 T C 0.054 174.733 174.700 -0.034 0.000 0.992 262 T CA -0.608 61.475 62.100 -0.027 0.000 0.954 262 T CB 1.767 70.630 68.868 -0.008 0.000 0.934 262 T HN 0.827 nan 8.240 nan 0.000 0.440 263 G N 1.188 109.968 108.800 -0.034 0.000 2.634 263 G HA2 0.479 4.439 3.960 0.000 0.000 0.309 263 G HA3 0.479 4.439 3.960 0.000 0.000 0.309 263 G C -0.065 174.835 174.900 -0.000 0.000 1.299 263 G CA -0.420 44.664 45.100 -0.027 0.000 0.798 263 G HN 0.779 nan 8.290 nan 0.000 0.490 264 K N -0.615 119.797 120.400 0.021 0.000 2.437 264 K HA 0.416 4.736 4.320 0.000 0.000 0.198 264 K C 0.742 177.439 176.600 0.162 0.000 1.024 264 K CA 0.501 56.828 56.287 0.068 0.000 1.148 264 K CB -0.323 32.207 32.500 0.051 0.000 0.860 264 K HN 0.534 nan 8.250 nan 0.000 0.515 265 S N 0.881 116.623 115.700 0.070 0.000 2.579 265 S HA 0.454 4.924 4.470 0.000 0.000 0.275 265 S C 0.101 174.790 174.600 0.148 0.000 1.345 265 S CA -0.070 58.164 58.200 0.057 0.000 1.031 265 S CB 1.118 64.218 63.200 -0.166 0.000 0.892 265 S HN 0.665 nan 8.310 nan 0.000 0.529 266 S N 0.523 116.327 115.700 0.174 0.000 2.755 266 S HA 0.725 5.195 4.470 0.000 0.000 0.286 266 S C -1.722 172.952 174.600 0.124 0.000 1.207 266 S CA -0.804 57.489 58.200 0.154 0.000 0.892 266 S CB 0.525 63.823 63.200 0.163 0.000 1.240 266 S HN 0.701 nan 8.310 nan 0.000 0.525 267 I N 1.310 121.904 120.570 0.040 0.000 2.969 267 I HA 0.741 4.911 4.170 0.000 0.000 0.307 267 I C -1.495 174.616 176.117 -0.009 0.000 1.149 267 I CA -1.032 60.271 61.300 0.005 0.000 1.008 267 I CB 2.028 39.999 38.000 -0.048 0.000 1.232 267 I HN 0.884 nan 8.210 nan 0.000 0.435 268 M N 5.408 125.003 119.600 -0.008 0.000 2.322 268 M HA 0.492 4.972 4.480 0.000 0.000 0.286 268 M C -1.672 174.625 176.300 -0.005 0.000 1.111 268 M CA -0.597 54.698 55.300 -0.008 0.000 0.941 268 M CB 2.167 34.756 32.600 -0.018 0.000 1.671 268 M HN 0.487 nan 8.290 nan 0.000 0.470 269 R N 2.851 123.349 120.500 -0.003 0.000 2.210 269 R HA 0.521 4.861 4.340 0.000 0.000 0.338 269 R C -0.843 175.452 176.300 -0.008 0.000 1.062 269 R CA -0.214 55.883 56.100 -0.005 0.000 0.902 269 R CB 1.254 31.550 30.300 -0.007 0.000 1.050 269 R HN 0.679 nan 8.270 nan 0.000 0.461 270 S N 0.895 116.587 115.700 -0.012 0.000 2.588 270 S HA 0.245 4.715 4.470 0.000 0.000 0.269 270 S C -0.967 173.626 174.600 -0.012 0.000 1.157 270 S CA -0.781 57.413 58.200 -0.010 0.000 0.824 270 S CB 1.622 64.816 63.200 -0.010 0.000 1.126 270 S HN 0.578 nan 8.310 nan 0.000 0.464 271 D N 1.078 121.474 120.400 -0.006 0.000 2.503 271 D HA 0.292 4.932 4.640 0.000 0.000 0.218 271 D C 0.400 176.699 176.300 -0.002 0.000 1.183 271 D CA 0.043 54.041 54.000 -0.003 0.000 0.827 271 D CB 0.992 41.793 40.800 0.002 0.000 1.034 271 D HN 0.635 nan 8.370 nan 0.000 0.510 272 A N 2.348 125.167 122.820 -0.002 0.000 2.477 272 A HA 0.379 4.699 4.320 0.000 0.000 0.246 272 A C -2.235 175.348 177.584 -0.002 0.000 1.078 272 A CA -0.592 51.446 52.037 0.002 0.000 0.770 272 A CB -0.002 19.003 19.000 0.008 0.000 1.011 272 A HN -0.113 nan 8.150 nan 0.000 0.494 273 P HA 0.274 nan 4.420 nan 0.000 0.272 273 P C -0.702 176.597 177.300 -0.001 0.000 1.230 273 P CA -0.014 63.085 63.100 -0.001 0.000 0.788 273 P CB 0.479 32.181 31.700 0.002 0.000 0.949 274 I N 1.692 122.259 120.570 -0.005 0.000 2.307 274 I HA 0.255 4.425 4.170 0.000 0.000 0.289 274 I C 0.655 176.773 176.117 0.002 0.000 1.021 274 I CA -0.223 61.075 61.300 -0.003 0.000 1.224 274 I CB 0.953 38.946 38.000 -0.012 0.000 1.376 274 I HN 0.381 nan 8.210 nan 0.000 0.470 275 D N 4.103 124.507 120.400 0.007 0.000 2.560 275 D HA 0.390 5.030 4.640 0.000 0.000 0.277 275 D C -0.576 175.729 176.300 0.008 0.000 1.194 275 D CA -0.179 53.825 54.000 0.007 0.000 1.092 275 D CB 1.454 42.258 40.800 0.008 0.000 1.169 275 D HN 0.315 nan 8.370 nan 0.000 0.607 276 T N 0.202 114.760 114.554 0.007 0.000 2.912 276 T HA 0.549 4.899 4.350 0.000 0.000 0.326 276 T C -0.670 174.033 174.700 0.005 0.000 1.080 276 T CA -0.572 61.532 62.100 0.006 0.000 1.000 276 T CB -0.449 68.421 68.868 0.004 0.000 1.008 276 T HN 0.610 nan 8.240 nan 0.000 0.473 277 c N 1.650 120.253 118.600 0.004 0.000 3.230 277 c HA 0.763 5.333 4.570 0.000 0.000 0.376 277 c C -1.587 172.501 174.090 -0.005 0.000 1.956 277 c CA -1.262 55.068 56.329 0.001 0.000 1.141 277 c CB 0.289 42.802 42.510 0.005 0.000 2.302 277 c HN 0.703 nan 8.230 nan 0.000 0.422 278 I N 1.742 122.307 120.570 -0.009 0.000 2.447 278 I HA 0.603 4.773 4.170 0.000 0.000 0.287 278 I C -0.477 175.630 176.117 -0.018 0.000 1.023 278 I CA 0.071 61.357 61.300 -0.024 0.000 1.083 278 I CB 1.747 39.730 38.000 -0.029 0.000 1.245 278 I HN 0.796 nan 8.210 nan 0.000 0.434 279 S N 3.880 119.565 115.700 -0.025 0.000 2.706 279 S HA 0.234 4.704 4.470 0.000 0.000 0.270 279 S C 0.352 174.949 174.600 -0.005 0.000 1.163 279 S CA -0.463 57.738 58.200 0.001 0.000 1.042 279 S CB 1.361 64.582 63.200 0.035 0.000 1.079 279 S HN 0.674 nan 8.310 nan 0.000 0.474 280 E N 2.070 122.262 120.200 -0.012 0.000 2.085 280 E HA -0.044 4.306 4.350 0.000 0.000 0.194 280 E C 0.700 177.404 176.600 0.173 0.000 0.994 280 E CA 1.099 57.508 56.400 0.014 0.000 0.801 280 E CB 0.114 29.821 29.700 0.012 0.000 0.743 280 E HN 0.621 nan 8.360 nan 0.000 0.453 281 c N 0.476 119.146 118.600 0.116 0.000 2.350 281 c HA 0.627 5.197 4.570 0.000 0.000 0.348 281 c C -0.179 174.003 174.090 0.153 0.000 1.260 281 c CA -0.818 55.587 56.329 0.126 0.000 1.966 281 c CB -0.952 41.600 42.510 0.069 0.000 2.380 281 c HN 0.258 nan 8.230 nan 0.000 0.535 282 I N 5.458 126.143 120.570 0.192 0.000 2.545 282 I HA 0.526 4.696 4.170 0.000 0.000 0.292 282 I C 0.306 176.507 176.117 0.139 0.000 1.040 282 I CA -0.021 61.386 61.300 0.178 0.000 1.068 282 I CB 2.516 40.660 38.000 0.241 0.000 1.251 282 I HN 0.795 nan 8.210 nan 0.000 0.424 283 T N 1.151 115.762 114.554 0.095 0.000 2.887 283 T HA 0.491 4.841 4.350 0.000 0.000 0.292 283 T C -2.509 172.219 174.700 0.047 0.000 1.087 283 T CA -2.033 60.108 62.100 0.068 0.000 1.009 283 T CB 2.261 71.163 68.868 0.057 0.000 1.203 283 T HN 0.171 nan 8.240 nan 0.000 0.518 284 P HA 0.048 nan 4.420 nan 0.000 0.220 284 P C 0.759 178.069 177.300 0.016 0.000 1.148 284 P CA 0.918 64.027 63.100 0.014 0.000 0.803 284 P CB -0.147 31.553 31.700 0.001 0.000 0.782 285 N N -1.267 117.446 118.700 0.022 0.000 2.521 285 N HA 0.198 4.938 4.740 0.000 0.000 0.188 285 N C 0.889 176.416 175.510 0.030 0.000 1.146 285 N CA 0.831 53.895 53.050 0.025 0.000 0.893 285 N CB 0.070 38.576 38.487 0.030 0.000 0.975 285 N HN 0.101 nan 8.380 nan 0.000 0.451 286 G N -1.143 107.678 108.800 0.035 0.000 2.362 286 G HA2 -0.139 3.821 3.960 0.000 0.000 0.517 286 G HA3 -0.139 3.821 3.960 0.000 0.000 0.517 286 G C -0.932 174.000 174.900 0.052 0.000 1.256 286 G CA -0.873 44.250 45.100 0.039 0.000 1.027 286 G HN 0.040 nan 8.290 nan 0.000 0.491 287 S N -0.182 115.549 115.700 0.051 0.000 2.584 287 S HA 0.710 5.180 4.470 0.000 0.000 0.273 287 S C 0.443 175.073 174.600 0.051 0.000 1.311 287 S CA 0.403 58.638 58.200 0.059 0.000 1.034 287 S CB 0.458 63.690 63.200 0.054 0.000 0.939 287 S HN 1.322 nan 8.310 nan 0.000 0.513 288 I N -0.486 120.117 120.570 0.055 0.000 2.656 288 I HA 0.555 4.725 4.170 0.000 0.000 0.292 288 I C -3.203 172.938 176.117 0.040 0.000 1.144 288 I CA -3.023 58.305 61.300 0.048 0.000 1.038 288 I CB 2.112 40.146 38.000 0.057 0.000 1.244 288 I HN 0.282 nan 8.210 nan 0.000 0.420 289 P HA 0.144 nan 4.420 nan 0.000 0.267 289 P C -0.660 176.646 177.300 0.011 0.000 1.205 289 P CA -0.124 62.987 63.100 0.018 0.000 0.765 289 P CB 0.251 31.959 31.700 0.014 0.000 0.828 290 N N 1.550 120.252 118.700 0.003 0.000 2.994 290 N HA 0.032 4.772 4.740 0.000 0.000 0.306 290 N C -0.447 175.047 175.510 -0.027 0.000 1.348 290 N CA -0.392 52.651 53.050 -0.012 0.000 1.109 290 N CB -0.136 38.346 38.487 -0.009 0.000 1.415 290 N HN 0.283 nan 8.380 nan 0.000 0.529 291 D N -0.512 119.872 120.400 -0.027 0.000 2.449 291 D HA 0.068 4.708 4.640 0.000 0.000 0.210 291 D C -0.252 176.017 176.300 -0.052 0.000 1.094 291 D CA 0.166 54.146 54.000 -0.033 0.000 0.846 291 D CB 0.327 41.116 40.800 -0.018 0.000 1.003 291 D HN 0.110 nan 8.370 nan 0.000 0.504 292 K N 0.873 121.237 120.400 -0.061 0.000 2.206 292 K HA 0.332 4.652 4.320 0.000 0.000 0.264 292 K C -1.991 174.482 176.600 -0.212 0.000 0.967 292 K CA -2.163 54.071 56.287 -0.088 0.000 0.844 292 K CB 2.181 34.664 32.500 -0.027 0.000 1.099 292 K HN -0.239 nan 8.250 nan 0.000 0.441 293 P HA -0.190 nan 4.420 nan 0.000 0.217 293 P C -0.560 176.059 177.300 -1.134 0.000 1.151 293 P CA 1.389 63.966 63.100 -0.873 0.000 0.849 293 P CB 0.174 31.121 31.700 -1.255 0.000 0.787 294 F N -1.578 118.368 119.950 -0.007 0.000 2.575 294 F HA 0.584 5.111 4.527 -0.000 0.000 0.330 294 F C 0.283 176.077 175.800 -0.010 0.000 1.056 294 F CA -1.003 56.987 58.000 -0.017 0.000 0.964 294 F CB 1.272 40.245 39.000 -0.044 0.000 1.258 294 F HN -0.283 nan 8.300 nan 0.000 0.484 295 Q N -0.327 119.571 119.800 0.163 0.000 2.391 295 Q HA 0.311 4.651 4.340 0.000 0.000 0.279 295 Q C -1.826 174.221 176.000 0.079 0.000 1.028 295 Q CA -0.772 55.100 55.803 0.115 0.000 0.836 295 Q CB 1.621 30.434 28.738 0.125 0.000 1.414 295 Q HN 0.690 nan 8.270 nan 0.000 0.397 296 N N 1.292 120.046 118.700 0.089 0.000 2.416 296 N HA 0.213 4.953 4.740 0.000 0.000 0.267 296 N C -0.272 175.404 175.510 0.276 0.000 1.294 296 N CA 0.072 53.175 53.050 0.088 0.000 0.891 296 N CB 0.665 39.154 38.487 0.003 0.000 1.238 296 N HN 0.484 nan 8.380 nan 0.000 0.508 297 V N 0.095 120.188 119.914 0.300 0.000 2.326 297 V HA 0.174 4.293 4.120 0.000 0.000 0.237 297 V C 0.656 176.845 176.094 0.158 0.000 1.044 297 V CA 0.618 63.035 62.300 0.195 0.000 1.035 297 V CB -0.187 31.713 31.823 0.127 0.000 0.675 297 V HN 0.342 nan 8.190 nan 0.000 0.470 298 N N -0.208 118.535 118.700 0.073 0.000 2.369 298 N HA 0.194 4.934 4.740 0.000 0.000 0.287 298 N C 0.581 175.856 175.510 -0.391 0.000 1.067 298 N CA -0.364 52.577 53.050 -0.182 0.000 0.888 298 N CB 2.316 40.756 38.487 -0.078 0.000 1.616 298 N HN 0.361 nan 8.380 nan 0.000 0.482 299 K N 2.030 121.920 120.400 -0.850 0.000 2.160 299 K HA -0.024 4.296 4.320 0.000 0.000 0.206 299 K C 0.565 177.049 176.600 -0.194 0.000 1.047 299 K CA 0.975 56.896 56.287 -0.610 0.000 0.930 299 K CB -0.149 32.049 32.500 -0.504 0.000 0.720 299 K HN 0.475 nan 8.250 nan 0.000 0.450 300 I N 3.399 123.875 120.570 -0.156 0.000 2.436 300 I HA 0.010 4.180 4.170 0.000 0.000 0.289 300 I C 0.179 176.295 176.117 -0.002 0.000 1.083 300 I CA -0.064 61.205 61.300 -0.052 0.000 1.372 300 I CB 0.323 38.297 38.000 -0.044 0.000 1.408 300 I HN 0.309 nan 8.210 nan 0.000 0.516 301 T N 2.783 117.359 114.554 0.038 0.000 2.843 301 T HA 0.506 4.856 4.350 0.000 0.000 0.302 301 T C -1.235 173.539 174.700 0.123 0.000 1.232 301 T CA -0.864 61.281 62.100 0.075 0.000 1.009 301 T CB 2.099 71.002 68.868 0.058 0.000 1.254 301 T HN 0.391 nan 8.240 nan 0.000 0.504 302 Y N 0.408 120.715 120.300 0.011 0.000 2.332 302 Y HA 0.592 5.142 4.550 -0.000 0.000 0.325 302 Y C 0.206 176.098 175.900 -0.013 0.000 1.054 302 Y CA 0.869 58.959 58.100 -0.016 0.000 1.119 302 Y CB 1.001 39.440 38.460 -0.036 0.000 1.168 302 Y HN 1.573 nan 8.280 nan 0.000 0.439 303 G N 2.725 111.109 108.800 -0.693 0.000 2.447 303 G HA2 0.240 4.200 3.960 0.000 0.000 0.220 303 G HA3 0.240 4.200 3.960 0.000 0.000 0.220 303 G C -0.982 173.828 174.900 -0.149 0.000 1.261 303 G CA -0.553 44.290 45.100 -0.429 0.000 1.000 303 G HN 1.389 nan 8.290 nan 0.000 0.515 304 A N -0.555 122.241 122.820 -0.038 0.000 2.489 304 A HA 0.522 4.842 4.320 0.000 0.000 0.289 304 A C 0.670 178.247 177.584 -0.011 0.000 1.216 304 A CA 1.101 53.123 52.037 -0.025 0.000 0.883 304 A CB -1.242 17.755 19.000 -0.005 0.000 1.110 304 A HN 1.756 nan 8.150 nan 0.000 0.523 305 c N 2.557 121.145 118.600 -0.019 0.000 2.971 305 c HA 0.680 5.250 4.570 0.000 0.000 0.310 305 c C -2.554 171.528 174.090 -0.014 0.000 1.285 305 c CA -0.990 55.338 56.329 -0.001 0.000 1.593 305 c CB 1.660 44.182 42.510 0.022 0.000 2.076 305 c HN 0.716 nan 8.230 nan 0.000 0.472 306 P HA 0.320 nan 4.420 nan 0.000 0.287 306 P C -0.787 176.528 177.300 0.024 0.000 1.294 306 P CA -0.281 62.786 63.100 -0.054 0.000 0.776 306 P CB 0.411 32.077 31.700 -0.055 0.000 0.889 307 K N 2.452 122.866 120.400 0.024 0.000 2.543 307 K HA -0.089 4.231 4.320 0.000 0.000 0.279 307 K C -0.339 176.400 176.600 0.230 0.000 1.001 307 K CA 0.454 56.830 56.287 0.148 0.000 1.088 307 K CB -0.511 32.105 32.500 0.192 0.000 0.863 307 K HN 0.377 nan 8.250 nan 0.000 0.488 308 Y N 3.882 124.249 120.300 0.112 0.000 2.377 308 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 308 Y C -0.241 175.721 175.900 0.103 0.000 1.108 308 Y CA -0.483 57.678 58.100 0.101 0.000 1.308 308 Y CB 0.491 38.990 38.460 0.064 0.000 1.216 308 Y HN 0.264 nan 8.280 nan 0.000 0.518 309 V N 4.276 123.793 119.914 -0.662 0.000 2.638 309 V HA 0.418 4.538 4.120 0.000 0.000 0.306 309 V C 0.576 176.313 176.094 -0.596 0.000 1.052 309 V CA -1.340 60.674 62.300 -0.477 0.000 0.885 309 V CB 1.942 33.605 31.823 -0.266 0.000 0.999 309 V HN 0.874 nan 8.190 nan 0.000 0.424 310 K N 1.442 121.628 120.400 -0.357 0.000 2.107 310 K HA -0.161 4.159 4.320 0.000 0.000 0.211 310 K C 0.805 177.297 176.600 -0.180 0.000 1.049 310 K CA 1.974 58.139 56.287 -0.204 0.000 0.927 310 K CB -0.132 32.319 32.500 -0.082 0.000 0.714 310 K HN 0.934 nan 8.250 nan 0.000 0.452 311 Q N 1.647 121.338 119.800 -0.181 0.000 2.286 311 Q HA -0.059 4.282 4.340 0.000 0.000 0.290 311 Q C 0.192 176.119 176.000 -0.122 0.000 1.049 311 Q CA 0.625 56.345 55.803 -0.138 0.000 0.923 311 Q CB 0.003 28.647 28.738 -0.156 0.000 1.183 311 Q HN 0.374 nan 8.270 nan 0.000 0.383 312 N N 0.449 119.106 118.700 -0.071 0.000 2.280 312 N HA 0.009 4.749 4.740 0.000 0.000 0.192 312 N C -0.567 174.930 175.510 -0.022 0.000 1.109 312 N CA 0.017 53.043 53.050 -0.039 0.000 0.855 312 N CB 1.085 39.562 38.487 -0.016 0.000 0.974 312 N HN 0.546 nan 8.380 nan 0.000 0.482 313 T N -0.413 114.121 114.554 -0.032 0.000 3.802 313 T HA 0.368 4.718 4.350 0.000 0.000 0.397 313 T C -2.402 172.283 174.700 -0.025 0.000 1.404 313 T CA -0.718 61.373 62.100 -0.014 0.000 1.151 313 T CB 0.095 68.959 68.868 -0.006 0.000 1.329 313 T HN 0.104 nan 8.240 nan 0.000 0.474 314 L N 3.858 125.076 121.223 -0.007 0.000 2.438 314 L HA 0.624 4.964 4.340 0.000 0.000 0.270 314 L C -0.637 176.244 176.870 0.019 0.000 0.972 314 L CA -0.904 53.928 54.840 -0.014 0.000 0.831 314 L CB 2.235 44.265 42.059 -0.047 0.000 1.273 314 L HN 0.441 nan 8.230 nan 0.000 0.405 315 K N 2.985 123.391 120.400 0.010 0.000 2.263 315 K HA 0.436 4.756 4.320 0.000 0.000 0.272 315 K C -0.796 175.818 176.600 0.022 0.000 1.033 315 K CA -0.409 55.889 56.287 0.018 0.000 0.884 315 K CB 1.320 33.826 32.500 0.010 0.000 1.107 315 K HN 0.279 nan 8.250 nan 0.000 0.460 316 L N 3.776 125.019 121.223 0.033 0.000 2.342 316 L HA 0.340 4.680 4.340 0.000 0.000 0.285 316 L C -0.327 176.558 176.870 0.024 0.000 1.095 316 L CA 0.026 54.886 54.840 0.034 0.000 0.843 316 L CB 0.089 42.175 42.059 0.045 0.000 1.201 316 L HN 0.737 nan 8.230 nan 0.000 0.445 317 A N 3.436 126.267 122.820 0.019 0.000 2.511 317 A HA 0.428 4.748 4.320 0.000 0.000 0.242 317 A C 0.835 178.431 177.584 0.020 0.000 1.069 317 A CA 0.519 52.566 52.037 0.017 0.000 0.763 317 A CB -0.218 18.789 19.000 0.013 0.000 1.001 317 A HN 0.889 nan 8.150 nan 0.000 0.498 318 T N -0.345 114.223 114.554 0.023 0.000 3.571 318 T HA 0.576 4.926 4.350 0.000 0.000 0.292 318 T C 0.128 174.849 174.700 0.036 0.000 0.994 318 T CA 0.220 62.336 62.100 0.026 0.000 0.996 318 T CB -0.200 68.683 68.868 0.025 0.000 1.185 318 T HN 1.725 nan 8.240 nan 0.000 0.482 319 G N 1.767 110.591 108.800 0.041 0.000 2.632 319 G HA2 0.544 4.504 3.960 0.000 0.000 0.292 319 G HA3 0.544 4.504 3.960 0.000 0.000 0.292 319 G C -0.413 174.524 174.900 0.061 0.000 1.465 319 G CA -1.168 43.972 45.100 0.068 0.000 0.824 319 G HN 0.610 nan 8.290 nan 0.000 0.509 320 M N 0.225 119.879 119.600 0.089 0.000 2.198 320 M HA 0.410 4.890 4.480 0.000 0.000 0.292 320 M C 0.812 177.132 176.300 0.032 0.000 1.150 320 M CA -0.142 55.188 55.300 0.050 0.000 1.168 320 M CB 0.503 33.135 32.600 0.053 0.000 1.388 320 M HN 0.570 nan 8.290 nan 0.000 0.447 321 R N 1.422 121.917 120.500 -0.009 0.000 2.679 321 R HA 0.010 4.350 4.340 0.000 0.000 0.268 321 R C -0.866 175.444 176.300 0.017 0.000 1.044 321 R CA 0.018 56.113 56.100 -0.009 0.000 1.105 321 R CB 0.301 30.581 30.300 -0.033 0.000 0.989 321 R HN 0.854 nan 8.270 nan 0.000 0.447 322 N N 2.990 121.705 118.700 0.025 0.000 2.485 322 N HA 0.173 4.913 4.740 0.000 0.000 0.243 322 N C -1.700 173.844 175.510 0.057 0.000 0.987 322 N CA -0.485 52.591 53.050 0.043 0.000 0.940 322 N CB 1.422 39.916 38.487 0.011 0.000 1.122 322 N HN 0.296 nan 8.380 nan 0.000 0.509 323 V N 5.492 125.478 119.914 0.119 0.000 2.275 323 V HA 0.428 4.548 4.120 0.000 0.000 0.272 323 V C -1.876 174.277 176.094 0.099 0.000 1.028 323 V CA -1.437 60.933 62.300 0.117 0.000 0.810 323 V CB 0.600 32.531 31.823 0.180 0.000 1.043 323 V HN 0.630 nan 8.190 nan 0.000 0.453 324 P HA 0.294 nan 4.420 nan 0.000 0.275 324 P C -0.426 176.882 177.300 0.014 0.000 1.266 324 P CA -0.514 62.598 63.100 0.019 0.000 0.793 324 P CB 0.656 32.361 31.700 0.008 0.000 1.074 325 E N 0.492 120.691 120.200 -0.001 0.000 2.042 325 E HA 0.494 4.844 4.350 0.000 0.000 0.260 325 E C 0.063 176.661 176.600 -0.002 0.000 0.975 325 E CA -0.578 55.819 56.400 -0.005 0.000 0.799 325 E CB -0.025 29.665 29.700 -0.017 0.000 1.131 325 E HN 0.521 nan 8.360 nan 0.000 0.423 326 K N 0.000 120.401 120.400 0.002 0.000 2.780 326 K HA 0.000 4.320 4.320 0.000 0.000 0.191 326 K CA 0.000 56.288 56.287 0.002 0.000 0.838 326 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543