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 3otr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGA STGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKTIDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCKTKNASKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 2.640 122.540 119.914 -0.023 0.000 3.126 2 V HA 1.074 5.194 4.120 -0.000 0.000 0.314 2 V C -0.807 175.277 176.094 -0.016 0.000 1.138 2 V CA -0.310 61.980 62.300 -0.016 0.000 1.034 2 V CB 1.777 33.588 31.823 -0.020 0.000 1.075 2 V HN 1.349 nan 8.190 nan 0.000 0.442 3 V N -0.941 118.970 119.914 -0.005 0.000 3.130 3 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 3 V C -0.299 175.798 176.094 0.005 0.000 1.158 3 V CA -1.034 61.263 62.300 -0.005 0.000 1.029 3 V CB 1.932 33.754 31.823 -0.002 0.000 1.057 3 V HN 0.915 nan 8.190 nan 0.000 0.436 4 I N 3.036 123.607 120.570 0.003 0.000 2.494 4 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 4 I C 1.129 177.255 176.117 0.015 0.000 1.106 4 I CA -0.215 61.092 61.300 0.012 0.000 1.369 4 I CB 0.791 38.794 38.000 0.004 0.000 1.410 4 I HN 0.695 nan 8.210 nan 0.000 0.523 5 K N 3.181 123.595 120.400 0.024 0.000 2.211 5 K HA 0.124 4.444 4.320 -0.000 0.000 0.201 5 K C 0.119 176.728 176.600 0.015 0.000 1.052 5 K CA 0.696 56.994 56.287 0.018 0.000 0.973 5 K CB 0.030 32.543 32.500 0.022 0.000 0.766 5 K HN 0.593 nan 8.250 nan 0.000 0.466 6 D N -1.113 119.299 120.400 0.020 0.000 2.683 6 D HA 0.379 5.019 4.640 -0.000 0.000 0.246 6 D C -1.632 174.678 176.300 0.018 0.000 1.238 6 D CA -0.499 53.509 54.000 0.014 0.000 0.759 6 D CB 1.471 42.277 40.800 0.010 0.000 1.349 6 D HN -0.133 nan 8.370 nan 0.000 0.426 7 I N 1.875 122.451 120.570 0.011 0.000 2.534 7 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 7 I C -0.997 175.122 176.117 0.004 0.000 1.094 7 I CA -1.012 60.294 61.300 0.010 0.000 1.055 7 I CB 2.081 40.084 38.000 0.005 0.000 1.225 7 I HN 0.163 nan 8.210 nan 0.000 0.435 8 V N 5.677 125.593 119.914 0.004 0.000 2.735 8 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 8 V C -0.631 175.462 176.094 -0.002 0.000 1.061 8 V CA -0.100 62.200 62.300 0.000 0.000 0.913 8 V CB 1.963 33.785 31.823 -0.000 0.000 1.005 8 V HN 0.829 nan 8.190 nan 0.000 0.428 9 A N 6.460 129.277 122.820 -0.004 0.000 2.346 9 A HA 1.073 5.392 4.320 -0.000 0.000 0.313 9 A C -0.498 177.082 177.584 -0.007 0.000 1.140 9 A CA -0.757 51.276 52.037 -0.008 0.000 0.826 9 A CB 1.720 20.713 19.000 -0.011 0.000 1.332 9 A HN 1.179 nan 8.150 nan 0.000 0.457 10 R N 0.128 120.622 120.500 -0.010 0.000 2.734 10 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 10 R C -1.384 174.906 176.300 -0.017 0.000 1.021 10 R CA -0.672 55.423 56.100 -0.008 0.000 0.893 10 R CB 1.233 31.530 30.300 -0.005 0.000 1.244 10 R HN 0.668 nan 8.270 nan 0.000 0.464 11 E N 2.746 122.936 120.200 -0.016 0.000 2.146 11 E HA 0.393 4.743 4.350 -0.000 0.000 0.282 11 E C -0.417 176.156 176.600 -0.044 0.000 0.989 11 E CA -0.771 55.605 56.400 -0.040 0.000 0.799 11 E CB 0.933 30.613 29.700 -0.034 0.000 1.088 11 E HN 0.491 nan 8.360 nan 0.000 0.397 12 I N 0.792 121.322 120.570 -0.067 0.000 3.294 12 I HA 0.516 4.686 4.170 -0.000 0.000 0.311 12 I C -1.186 174.873 176.117 -0.096 0.000 1.111 12 I CA -1.352 59.916 61.300 -0.055 0.000 0.976 12 I CB 1.534 39.516 38.000 -0.030 0.000 1.260 12 I HN 0.357 nan 8.210 nan 0.000 0.474 13 L N 2.115 123.299 121.223 -0.064 0.000 2.317 13 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 13 L C -0.620 176.225 176.870 -0.042 0.000 1.024 13 L CA -0.766 54.031 54.840 -0.073 0.000 0.810 13 L CB 1.517 43.561 42.059 -0.025 0.000 1.240 13 L HN 0.724 nan 8.230 nan 0.000 0.427 14 D N 0.290 120.661 120.400 -0.047 0.000 2.447 14 D HA 0.044 4.683 4.640 -0.000 0.000 0.265 14 D C 1.123 177.418 176.300 -0.008 0.000 1.250 14 D CA -0.289 53.696 54.000 -0.025 0.000 1.046 14 D CB 0.577 41.359 40.800 -0.029 0.000 1.095 14 D HN 0.485 nan 8.370 nan 0.000 0.555 15 S N -0.835 114.865 115.700 0.000 0.000 2.440 15 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 15 S C 1.396 176.003 174.600 0.011 0.000 1.010 15 S CA 0.626 58.832 58.200 0.009 0.000 0.972 15 S CB -0.462 62.746 63.200 0.013 0.000 0.774 15 S HN 0.530 nan 8.310 nan 0.000 0.501 16 R N 0.526 121.030 120.500 0.008 0.000 2.393 16 R HA 0.320 4.660 4.340 -0.000 0.000 0.244 16 R C 1.389 177.704 176.300 0.025 0.000 0.920 16 R CA 0.367 56.476 56.100 0.015 0.000 1.076 16 R CB 0.141 30.447 30.300 0.011 0.000 1.119 16 R HN 0.559 nan 8.270 nan 0.000 0.524 17 G N 1.272 110.086 108.800 0.022 0.000 2.157 17 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 17 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 17 G C -0.328 174.593 174.900 0.035 0.000 0.979 17 G CA -0.187 44.939 45.100 0.043 0.000 0.650 17 G HN 0.408 nan 8.290 nan 0.000 0.529 18 N N 1.462 120.153 118.700 -0.015 0.000 2.473 18 N HA 0.558 5.298 4.740 -0.000 0.000 0.291 18 N C -2.778 172.622 175.510 -0.183 0.000 1.083 18 N CA -1.779 51.228 53.050 -0.071 0.000 0.951 18 N CB 1.659 40.125 38.487 -0.034 0.000 1.164 18 N HN 0.009 nan 8.380 nan 0.000 0.480 19 P HA 0.045 nan 4.420 nan 0.000 0.269 19 P C -0.544 176.639 177.300 -0.195 0.000 1.209 19 P CA 0.122 62.987 63.100 -0.392 0.000 0.776 19 P CB 0.955 32.317 31.700 -0.563 0.000 0.876 20 T N 1.746 116.211 114.554 -0.147 0.000 2.812 20 T HA 0.593 4.943 4.350 -0.000 0.000 0.294 20 T C -1.334 173.321 174.700 -0.076 0.000 1.159 20 T CA -0.797 61.249 62.100 -0.090 0.000 1.008 20 T CB 0.652 69.481 68.868 -0.065 0.000 1.289 20 T HN 0.224 nan 8.240 nan 0.000 0.514 21 I N 1.663 122.200 120.570 -0.055 0.000 2.412 21 I HA 0.613 4.783 4.170 -0.000 0.000 0.296 21 I C -0.460 175.634 176.117 -0.038 0.000 0.987 21 I CA -0.577 60.696 61.300 -0.045 0.000 1.180 21 I CB 1.318 39.295 38.000 -0.038 0.000 1.340 21 I HN 0.696 nan 8.210 nan 0.000 0.455 22 E N 6.043 126.225 120.200 -0.031 0.000 2.222 22 E HA 0.575 4.925 4.350 -0.000 0.000 0.267 22 E C -1.840 174.749 176.600 -0.019 0.000 0.884 22 E CA -0.698 55.688 56.400 -0.024 0.000 0.764 22 E CB 2.241 31.931 29.700 -0.018 0.000 1.169 22 E HN 0.417 nan 8.360 nan 0.000 0.413 23 V N 3.148 123.052 119.914 -0.017 0.000 2.680 23 V HA 0.374 4.493 4.120 -0.000 0.000 0.309 23 V C -1.034 175.063 176.094 0.005 0.000 1.052 23 V CA -0.894 61.401 62.300 -0.010 0.000 0.908 23 V CB 2.079 33.891 31.823 -0.017 0.000 1.001 23 V HN 0.691 nan 8.190 nan 0.000 0.431 24 D N 2.359 122.766 120.400 0.010 0.000 2.462 24 D HA 0.494 5.134 4.640 -0.000 0.000 0.245 24 D C -0.661 175.663 176.300 0.039 0.000 1.122 24 D CA -0.062 53.951 54.000 0.023 0.000 0.864 24 D CB 1.995 42.797 40.800 0.004 0.000 1.098 24 D HN 0.229 nan 8.370 nan 0.000 0.541 25 V N 2.025 121.987 119.914 0.081 0.000 2.427 25 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 25 V C 0.296 176.484 176.094 0.157 0.000 1.034 25 V CA -0.369 61.989 62.300 0.096 0.000 0.893 25 V CB 1.685 33.561 31.823 0.088 0.000 0.982 25 V HN 0.435 nan 8.190 nan 0.000 0.452 26 S N 3.088 118.852 115.700 0.107 0.000 2.501 26 S HA 0.842 5.312 4.470 -0.000 0.000 0.301 26 S C 0.098 174.771 174.600 0.122 0.000 1.096 26 S CA -0.605 57.661 58.200 0.110 0.000 1.063 26 S CB 1.926 65.151 63.200 0.042 0.000 1.042 26 S HN 1.014 nan 8.310 nan 0.000 0.494 27 T N -0.508 114.142 114.554 0.161 0.000 2.778 27 T HA 0.475 4.824 4.350 -0.000 0.000 0.293 27 T C 0.178 174.939 174.700 0.102 0.000 1.144 27 T CA -0.813 61.360 62.100 0.121 0.000 1.010 27 T CB 0.753 69.699 68.868 0.130 0.000 1.325 27 T HN 0.256 nan 8.240 nan 0.000 0.515 28 E N 0.285 120.526 120.200 0.069 0.000 2.333 28 E HA 0.141 4.491 4.350 -0.000 0.000 0.198 28 E C 1.943 178.582 176.600 0.065 0.000 1.007 28 E CA 1.216 57.646 56.400 0.049 0.000 0.845 28 E CB -0.600 29.118 29.700 0.030 0.000 0.766 28 E HN 0.807 nan 8.360 nan 0.000 0.507 29 G N -0.660 108.217 108.800 0.128 0.000 2.985 29 G HA2 0.381 4.340 3.960 -0.000 0.000 0.209 29 G HA3 0.381 4.340 3.960 -0.000 0.000 0.209 29 G C 0.654 175.626 174.900 0.120 0.000 1.165 29 G CA 0.234 45.435 45.100 0.168 0.000 0.776 29 G HN 0.493 nan 8.290 nan 0.000 0.541 30 G N -1.653 107.169 108.800 0.036 0.000 2.331 30 G HA2 0.202 4.161 3.960 -0.000 0.000 0.479 30 G HA3 0.202 4.161 3.960 -0.000 0.000 0.479 30 G C -1.060 173.645 174.900 -0.326 0.000 1.262 30 G CA -0.194 44.782 45.100 -0.206 0.000 1.029 30 G HN 0.906 nan 8.290 nan 0.000 0.487 31 V N 0.257 119.882 119.914 -0.481 0.000 2.427 31 V HA 0.817 4.937 4.120 -0.000 0.000 0.286 31 V C -0.801 174.913 176.094 -0.633 0.000 1.034 31 V CA -0.851 61.239 62.300 -0.351 0.000 0.893 31 V CB 0.690 32.404 31.823 -0.181 0.000 0.982 31 V HN 0.778 nan 8.190 nan 0.000 0.452 32 F N 6.411 126.351 119.950 -0.017 0.000 2.467 32 F HA 0.666 5.193 4.527 -0.000 0.000 0.336 32 F C 0.243 176.035 175.800 -0.014 0.000 1.123 32 F CA -0.539 57.452 58.000 -0.015 0.000 0.964 32 F CB 1.687 40.673 39.000 -0.022 0.000 1.136 32 F HN 0.453 nan 8.300 nan 0.000 0.447 33 R N 2.196 122.770 120.500 0.124 0.000 2.711 33 R HA 0.934 5.274 4.340 -0.000 0.000 0.284 33 R C -1.665 174.670 176.300 0.059 0.000 0.968 33 R CA -0.755 55.384 56.100 0.065 0.000 0.924 33 R CB 1.767 32.082 30.300 0.025 0.000 1.162 33 R HN 0.809 nan 8.270 nan 0.000 0.465 34 A N 2.117 124.949 122.820 0.019 0.000 2.488 34 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 34 A C -1.646 175.921 177.584 -0.028 0.000 1.045 34 A CA -0.547 51.481 52.037 -0.014 0.000 0.703 34 A CB 1.823 20.782 19.000 -0.070 0.000 1.271 34 A HN 0.801 nan 8.150 nan 0.000 0.400 35 A N 1.821 124.627 122.820 -0.024 0.000 2.318 35 A HA 0.679 4.999 4.320 -0.000 0.000 0.317 35 A C -0.484 177.078 177.584 -0.036 0.000 1.159 35 A CA -0.450 51.572 52.037 -0.025 0.000 0.799 35 A CB 0.852 19.847 19.000 -0.008 0.000 1.194 35 A HN 1.250 nan 8.150 nan 0.000 0.479 36 V N 5.326 125.213 119.914 -0.045 0.000 2.546 36 V HA 0.338 4.458 4.120 -0.000 0.000 0.284 36 V C -1.702 174.374 176.094 -0.030 0.000 1.050 36 V CA -1.164 61.108 62.300 -0.048 0.000 0.981 36 V CB 1.187 32.978 31.823 -0.054 0.000 0.990 36 V HN 0.864 nan 8.190 nan 0.000 0.474 37 P HA 0.208 nan 4.420 nan 0.000 0.277 37 P C -0.380 176.906 177.300 -0.022 0.000 1.276 37 P CA -0.389 62.703 63.100 -0.014 0.000 0.788 37 P CB 0.602 32.301 31.700 -0.001 0.000 1.114 38 S N -1.116 114.570 115.700 -0.023 0.000 2.586 38 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 38 S C 0.697 175.284 174.600 -0.022 0.000 1.281 38 S CA -0.049 58.136 58.200 -0.024 0.000 1.035 38 S CB 0.929 64.115 63.200 -0.024 0.000 0.962 38 S HN 0.740 nan 8.310 nan 0.000 0.512 39 G N 0.251 109.041 108.800 -0.017 0.000 3.291 39 G HA2 0.717 4.676 3.960 -0.000 0.000 0.173 39 G HA3 0.717 4.676 3.960 -0.000 0.000 0.173 39 G C -1.387 173.510 174.900 -0.004 0.000 1.099 39 G CA -0.327 44.767 45.100 -0.011 0.000 0.794 39 G HN 0.914 nan 8.290 nan 0.000 0.651 40 A N -0.323 122.498 122.820 0.001 0.000 2.331 40 A HA 0.604 4.923 4.320 -0.000 0.000 0.320 40 A C 0.885 178.473 177.584 0.007 0.000 1.138 40 A CA 0.438 52.479 52.037 0.006 0.000 0.790 40 A CB 1.627 20.633 19.000 0.010 0.000 1.206 40 A HN 1.344 nan 8.150 nan 0.000 0.470 41 S N 0.933 116.637 115.700 0.007 0.000 2.501 41 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 41 S C 0.808 175.412 174.600 0.008 0.000 0.997 41 S CA 0.945 59.150 58.200 0.007 0.000 0.919 41 S CB -0.419 62.785 63.200 0.007 0.000 0.778 41 S HN 1.410 nan 8.310 nan 0.000 0.523 42 T N -2.009 112.549 114.554 0.007 0.000 2.900 42 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 42 T C -0.281 174.420 174.700 0.001 0.000 1.044 42 T CA -0.265 61.837 62.100 0.004 0.000 0.995 42 T CB 1.689 70.560 68.868 0.004 0.000 1.072 42 T HN 0.891 nan 8.240 nan 0.000 0.473 43 G N 0.668 109.462 108.800 -0.009 0.000 2.340 43 G HA2 0.392 4.352 3.960 -0.000 0.000 0.298 43 G HA3 0.392 4.352 3.960 -0.000 0.000 0.298 43 G C 0.071 174.937 174.900 -0.057 0.000 1.498 43 G CA -0.330 44.758 45.100 -0.020 0.000 0.847 43 G HN 1.258 nan 8.290 nan 0.000 0.594 44 I N -2.915 117.576 120.570 -0.132 0.000 3.708 44 I HA 0.341 4.511 4.170 -0.000 0.000 0.302 44 I C 1.439 177.324 176.117 -0.387 0.000 1.255 44 I CA 0.281 61.407 61.300 -0.289 0.000 1.362 44 I CB 0.116 37.839 38.000 -0.462 0.000 1.100 44 I HN 0.405 nan 8.210 nan 0.000 0.434 45 Y N 2.338 122.596 120.300 -0.070 0.000 2.609 45 Y HA 0.254 4.803 4.550 -0.000 0.000 0.281 45 Y C 1.336 177.208 175.900 -0.047 0.000 1.132 45 Y CA -0.647 57.376 58.100 -0.127 0.000 1.264 45 Y CB -0.072 38.222 38.460 -0.275 0.000 1.325 45 Y HN 0.185 nan 8.280 nan 0.000 0.514 46 E N 1.535 121.807 120.200 0.120 0.000 2.369 46 E HA 0.514 4.864 4.350 -0.000 0.000 0.255 46 E C -0.294 176.344 176.600 0.063 0.000 1.172 46 E CA -0.536 55.909 56.400 0.075 0.000 0.932 46 E CB 1.051 30.779 29.700 0.047 0.000 1.040 46 E HN 0.095 nan 8.360 nan 0.000 0.454 47 A N 2.137 124.991 122.820 0.056 0.000 2.450 47 A HA 0.300 4.620 4.320 -0.000 0.000 0.255 47 A C -0.047 177.557 177.584 0.034 0.000 1.096 47 A CA -0.498 51.570 52.037 0.052 0.000 0.778 47 A CB -0.127 18.901 19.000 0.048 0.000 1.031 47 A HN 0.528 nan 8.150 nan 0.000 0.494 48 L N 2.781 124.023 121.223 0.032 0.000 2.292 48 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 48 L C 0.745 177.623 176.870 0.014 0.000 1.065 48 L CA -0.481 54.371 54.840 0.020 0.000 0.806 48 L CB 1.102 43.172 42.059 0.020 0.000 1.175 48 L HN 0.902 nan 8.230 nan 0.000 0.431 49 E N 2.823 123.027 120.200 0.007 0.000 2.277 49 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 49 E C -0.968 175.633 176.600 0.001 0.000 1.022 49 E CA -0.958 55.442 56.400 0.000 0.000 0.853 49 E CB 2.015 31.711 29.700 -0.007 0.000 1.086 49 E HN 0.274 nan 8.360 nan 0.000 0.397 50 L N 2.994 124.216 121.223 -0.002 0.000 2.281 50 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 50 L C -0.658 176.210 176.870 -0.003 0.000 1.074 50 L CA 0.069 54.909 54.840 0.000 0.000 0.817 50 L CB 0.301 42.360 42.059 0.000 0.000 1.168 50 L HN 0.561 nan 8.230 nan 0.000 0.434 51 R N 3.429 123.930 120.500 0.002 0.000 2.686 51 R HA 0.320 4.660 4.340 -0.000 0.000 0.286 51 R C 0.025 176.332 176.300 0.012 0.000 0.969 51 R CA -0.911 55.191 56.100 0.003 0.000 0.898 51 R CB 1.437 31.739 30.300 0.004 0.000 1.183 51 R HN 0.545 nan 8.270 nan 0.000 0.456 52 D N 2.145 122.556 120.400 0.018 0.000 2.133 52 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 52 D C -0.026 176.290 176.300 0.026 0.000 0.997 52 D CA 1.328 55.343 54.000 0.025 0.000 0.840 52 D CB 0.091 40.913 40.800 0.037 0.000 0.947 52 D HN 0.523 nan 8.370 nan 0.000 0.452 53 K N 0.075 120.493 120.400 0.030 0.000 3.192 53 K HA -0.175 4.145 4.320 -0.000 0.000 0.278 53 K C -0.635 175.983 176.600 0.031 0.000 1.164 53 K CA 0.588 56.893 56.287 0.029 0.000 0.816 53 K CB -1.385 31.128 32.500 0.021 0.000 1.256 53 K HN 0.158 nan 8.250 nan 0.000 0.497 54 D N 0.596 121.020 120.400 0.039 0.000 2.412 54 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 54 D C -1.117 175.206 176.300 0.038 0.000 1.093 54 D CA -2.537 51.484 54.000 0.035 0.000 0.850 54 D CB 1.220 42.043 40.800 0.038 0.000 1.046 54 D HN -0.069 nan 8.370 nan 0.000 0.507 55 P HA -0.152 nan 4.420 nan 0.000 0.219 55 P C 0.747 178.056 177.300 0.015 0.000 1.146 55 P CA 0.904 64.019 63.100 0.025 0.000 0.808 55 P CB 0.352 32.063 31.700 0.018 0.000 0.779 56 K N -0.701 119.705 120.400 0.010 0.000 2.504 56 K HA 0.016 4.336 4.320 -0.000 0.000 0.195 56 K C 0.818 177.406 176.600 -0.021 0.000 1.036 56 K CA 0.506 56.790 56.287 -0.005 0.000 0.984 56 K CB 0.065 32.562 32.500 -0.005 0.000 0.788 56 K HN 0.214 nan 8.250 nan 0.000 0.488 57 R N -0.052 120.450 120.500 0.002 0.000 2.538 57 R HA 0.132 4.472 4.340 -0.000 0.000 0.292 57 R C -0.895 175.456 176.300 0.085 0.000 1.008 57 R CA -0.830 55.261 56.100 -0.016 0.000 0.896 57 R CB 1.077 31.405 30.300 0.047 0.000 1.187 57 R HN 0.049 nan 8.270 nan 0.000 0.440 58 Y N 2.812 123.117 120.300 0.008 0.000 3.396 58 Y HA -0.293 4.257 4.550 -0.000 0.000 0.214 58 Y C 0.625 176.531 175.900 0.010 0.000 1.203 58 Y CA 0.762 58.868 58.100 0.009 0.000 1.401 58 Y CB -1.625 36.840 38.460 0.009 0.000 1.409 58 Y HN 0.764 nan 8.280 nan 0.000 0.594 59 L N -1.642 119.641 121.223 0.101 0.000 3.839 59 L HA -0.371 3.969 4.340 -0.000 0.000 0.416 59 L C 1.484 178.399 176.870 0.074 0.000 1.195 59 L CA 1.064 55.946 54.840 0.071 0.000 0.946 59 L CB -1.729 40.371 42.059 0.069 0.000 1.891 59 L HN 0.975 nan 8.230 nan 0.000 0.963 60 G N -0.810 108.040 108.800 0.084 0.000 2.176 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 60 G C 0.601 175.541 174.900 0.068 0.000 0.979 60 G CA 0.524 45.665 45.100 0.067 0.000 0.641 60 G HN 0.511 nan 8.290 nan 0.000 0.530 61 K N 0.793 121.248 120.400 0.091 0.000 2.446 61 K HA 0.384 4.704 4.320 -0.000 0.000 0.203 61 K C 1.510 178.117 176.600 0.012 0.000 1.027 61 K CA 0.140 56.456 56.287 0.047 0.000 1.166 61 K CB 0.660 33.182 32.500 0.038 0.000 0.869 61 K HN 0.395 nan 8.250 nan 0.000 0.504 62 G N 0.709 109.547 108.800 0.062 0.000 2.594 62 G HA2 0.195 4.154 3.960 -0.000 0.000 0.243 62 G HA3 0.195 4.154 3.960 -0.000 0.000 0.243 62 G C 0.536 175.430 174.900 -0.011 0.000 1.229 62 G CA -0.449 44.669 45.100 0.030 0.000 0.843 62 G HN 0.132 nan 8.290 nan 0.000 0.578 63 V N 0.230 120.123 119.914 -0.036 0.000 2.915 63 V HA 0.326 4.446 4.120 -0.000 0.000 0.364 63 V C 1.558 177.645 176.094 -0.011 0.000 1.354 63 V CA -0.171 62.112 62.300 -0.029 0.000 1.213 63 V CB -0.511 31.281 31.823 -0.051 0.000 1.268 63 V HN 0.614 nan 8.190 nan 0.000 0.557 64 L N 0.032 121.260 121.223 0.009 0.000 2.046 64 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 64 L C 2.525 179.400 176.870 0.009 0.000 1.077 64 L CA 1.799 56.648 54.840 0.015 0.000 0.747 64 L CB -0.589 41.488 42.059 0.031 0.000 0.896 64 L HN 0.412 nan 8.230 nan 0.000 0.432 65 N N 0.475 119.181 118.700 0.010 0.000 2.149 65 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 65 N C 1.843 177.354 175.510 0.001 0.000 1.019 65 N CA 1.555 54.609 53.050 0.007 0.000 0.857 65 N CB -0.360 38.132 38.487 0.008 0.000 0.997 65 N HN 0.331 nan 8.380 nan 0.000 0.426 66 A N 0.444 123.262 122.820 -0.003 0.000 1.930 66 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 66 A C 2.450 180.028 177.584 -0.009 0.000 1.175 66 A CA 1.118 53.150 52.037 -0.008 0.000 0.627 66 A CB -0.658 18.333 19.000 -0.015 0.000 0.815 66 A HN 0.104 nan 8.150 nan 0.000 0.443 67 V N 0.330 120.240 119.914 -0.007 0.000 2.295 67 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 67 V C 2.509 178.601 176.094 -0.003 0.000 1.049 67 V CA 2.052 64.348 62.300 -0.006 0.000 1.024 67 V CB -0.698 31.123 31.823 -0.003 0.000 0.648 67 V HN 0.512 nan 8.190 nan 0.000 0.447 68 E N -0.147 120.053 120.200 -0.000 0.000 2.153 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 68 E C 2.267 178.866 176.600 -0.001 0.000 0.988 68 E CA 1.007 57.407 56.400 0.001 0.000 0.811 68 E CB -0.224 29.478 29.700 0.003 0.000 0.746 68 E HN 0.427 nan 8.360 nan 0.000 0.466 69 I N 0.771 121.339 120.570 -0.003 0.000 2.179 69 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 69 I C 2.505 178.618 176.117 -0.007 0.000 1.088 69 I CA 0.837 62.134 61.300 -0.005 0.000 1.357 69 I CB -1.210 36.787 38.000 -0.006 0.000 1.051 69 I HN -0.055 nan 8.210 nan 0.000 0.409 70 V N 0.909 120.818 119.914 -0.008 0.000 2.332 70 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 70 V C 2.757 178.847 176.094 -0.007 0.000 1.055 70 V CA 2.058 64.352 62.300 -0.010 0.000 1.038 70 V CB -0.820 30.996 31.823 -0.011 0.000 0.651 70 V HN 0.403 nan 8.190 nan 0.000 0.450 71 R N -0.310 120.188 120.500 -0.004 0.000 2.062 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 71 R C 2.320 178.619 176.300 -0.003 0.000 1.128 71 R CA 1.534 57.633 56.100 -0.003 0.000 0.960 71 R CB -0.102 30.198 30.300 -0.001 0.000 0.855 71 R HN 0.583 nan 8.270 nan 0.000 0.432 72 Q N -0.952 118.846 119.800 -0.003 0.000 2.331 72 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 72 Q C 1.187 177.185 176.000 -0.004 0.000 0.944 72 Q CA 0.684 56.486 55.803 -0.002 0.000 0.892 72 Q CB 0.581 29.318 28.738 -0.001 0.000 0.983 72 Q HN 0.319 nan 8.270 nan 0.000 0.482 73 E N 0.044 120.241 120.200 -0.006 0.000 2.378 73 E HA 0.100 4.450 4.350 -0.000 0.000 0.200 73 E C 1.988 178.581 176.600 -0.011 0.000 0.882 73 E CA 0.310 56.705 56.400 -0.008 0.000 1.061 73 E CB 0.171 29.866 29.700 -0.009 0.000 1.049 73 E HN 0.219 nan 8.360 nan 0.000 0.494 74 I N 1.756 122.319 120.570 -0.012 0.000 2.333 74 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 74 I C 2.658 178.768 176.117 -0.011 0.000 1.106 74 I CA 0.890 62.181 61.300 -0.014 0.000 1.411 74 I CB -0.166 37.824 38.000 -0.016 0.000 1.082 74 I HN 0.039 nan 8.210 nan 0.000 0.420 75 K N 1.713 122.109 120.400 -0.008 0.000 1.978 75 K HA -0.182 4.138 4.320 -0.000 0.000 0.214 75 K C -0.576 176.021 176.600 -0.005 0.000 1.049 75 K CA 2.032 58.316 56.287 -0.005 0.000 0.939 75 K CB -1.048 31.450 32.500 -0.003 0.000 0.721 75 K HN 0.111 nan 8.250 nan 0.000 0.441 76 P HA -0.138 nan 4.420 nan 0.000 0.217 76 P C 0.648 177.944 177.300 -0.007 0.000 1.148 76 P CA 1.783 64.880 63.100 -0.005 0.000 0.828 76 P CB -0.059 31.638 31.700 -0.005 0.000 0.783 77 A N -1.354 121.461 122.820 -0.009 0.000 2.067 77 A HA 0.017 4.336 4.320 -0.000 0.000 0.217 77 A C 1.955 179.532 177.584 -0.012 0.000 1.156 77 A CA 0.941 52.971 52.037 -0.012 0.000 0.683 77 A CB -1.042 17.948 19.000 -0.016 0.000 0.808 77 A HN 0.163 nan 8.150 nan 0.000 0.455 78 L N -0.721 120.496 121.223 -0.011 0.000 2.638 78 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 78 L C -0.028 176.839 176.870 -0.006 0.000 1.099 78 L CA -0.275 54.559 54.840 -0.010 0.000 0.883 78 L CB -0.093 41.960 42.059 -0.011 0.000 1.136 78 L HN 0.178 nan 8.230 nan 0.000 0.492 79 L N 1.497 122.718 121.223 -0.004 0.000 2.584 79 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 79 L C 1.329 178.198 176.870 -0.003 0.000 1.195 79 L CA 1.031 55.870 54.840 -0.002 0.000 0.920 79 L CB 0.029 42.087 42.059 -0.001 0.000 1.173 79 L HN 0.430 nan 8.230 nan 0.000 0.489 80 G N 2.016 110.815 108.800 -0.002 0.000 2.232 80 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 80 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 80 G C 0.374 175.271 174.900 -0.005 0.000 0.996 80 G CA -0.527 44.572 45.100 -0.002 0.000 0.626 80 G HN 0.452 nan 8.290 nan 0.000 0.509 81 K N 1.309 121.705 120.400 -0.007 0.000 2.258 81 K HA 0.346 4.666 4.320 -0.000 0.000 0.264 81 K C -0.323 176.271 176.600 -0.011 0.000 1.007 81 K CA -0.472 55.809 56.287 -0.009 0.000 0.941 81 K CB 0.863 33.357 32.500 -0.011 0.000 0.966 81 K HN 0.285 nan 8.250 nan 0.000 0.480 82 D N 2.952 123.345 120.400 -0.012 0.000 2.317 82 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 82 D C -1.507 174.781 176.300 -0.020 0.000 1.174 82 D CA -2.058 51.932 54.000 -0.016 0.000 0.866 82 D CB 1.008 41.802 40.800 -0.010 0.000 1.127 82 D HN 0.114 nan 8.370 nan 0.000 0.467 83 P HA -0.052 nan 4.420 nan 0.000 0.230 83 P C 1.077 178.361 177.300 -0.027 0.000 1.158 83 P CA 0.331 63.401 63.100 -0.049 0.000 0.769 83 P CB 0.120 31.759 31.700 -0.103 0.000 0.807 84 C N -0.444 118.849 119.300 -0.012 0.000 2.481 84 C HA 0.038 4.498 4.460 -0.000 0.000 0.275 84 C C 1.427 176.469 174.990 0.086 0.000 1.419 84 C CA 0.233 59.291 59.018 0.068 0.000 1.773 84 C CB -1.757 26.014 27.740 0.051 0.000 1.862 84 C HN 0.222 nan 8.230 nan 0.000 0.530 85 D N 0.765 121.187 120.400 0.036 0.000 2.688 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 85 D C 1.439 177.751 176.300 0.020 0.000 1.116 85 D CA 0.239 54.253 54.000 0.022 0.000 1.023 85 D CB 0.027 40.831 40.800 0.006 0.000 1.100 85 D HN 0.302 nan 8.370 nan 0.000 0.487 86 Q N 2.232 122.054 119.800 0.037 0.000 2.061 86 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 86 Q C 1.780 177.782 176.000 0.004 0.000 0.984 86 Q CA 1.745 57.566 55.803 0.030 0.000 0.846 86 Q CB 0.021 28.783 28.738 0.039 0.000 0.902 86 Q HN 0.402 nan 8.270 nan 0.000 0.421 87 K N -1.336 119.061 120.400 -0.005 0.000 2.057 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 87 K C 1.931 178.520 176.600 -0.017 0.000 1.049 87 K CA 1.358 57.637 56.287 -0.013 0.000 0.931 87 K CB -0.601 31.890 32.500 -0.015 0.000 0.714 87 K HN 0.366 nan 8.250 nan 0.000 0.440 88 G N 1.236 110.028 108.800 -0.014 0.000 2.422 88 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 88 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 88 G C 1.485 176.371 174.900 -0.024 0.000 1.146 88 G CA 0.859 45.948 45.100 -0.018 0.000 0.769 88 G HN 0.259 nan 8.290 nan 0.000 0.547 89 I N 0.742 121.301 120.570 -0.019 0.000 2.233 89 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 89 I C 2.236 178.333 176.117 -0.034 0.000 1.093 89 I CA 1.016 62.302 61.300 -0.024 0.000 1.380 89 I CB -0.170 37.820 38.000 -0.017 0.000 1.067 89 I HN 0.028 nan 8.210 nan 0.000 0.413 90 D N 0.635 121.016 120.400 -0.031 0.000 2.097 90 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 90 D C 2.086 178.348 176.300 -0.064 0.000 0.989 90 D CA 1.431 55.407 54.000 -0.041 0.000 0.827 90 D CB -0.162 40.621 40.800 -0.028 0.000 0.966 90 D HN 0.163 nan 8.370 nan 0.000 0.456 91 M N 0.117 119.679 119.600 -0.063 0.000 2.296 91 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 91 M C 1.848 178.082 176.300 -0.110 0.000 1.064 91 M CA 0.437 55.681 55.300 -0.094 0.000 1.109 91 M CB -0.398 32.162 32.600 -0.067 0.000 1.396 91 M HN 0.005 nan 8.290 nan 0.000 0.430 92 L N -0.373 120.804 121.223 -0.077 0.000 2.027 92 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 92 L C 2.106 178.926 176.870 -0.083 0.000 1.074 92 L CA 1.877 56.675 54.840 -0.070 0.000 0.745 92 L CB -0.483 41.548 42.059 -0.046 0.000 0.898 92 L HN 0.282 nan 8.230 nan 0.000 0.433 93 M N -1.844 117.710 119.600 -0.077 0.000 2.086 93 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 93 M C 2.080 178.315 176.300 -0.107 0.000 1.067 93 M CA 1.721 56.976 55.300 -0.074 0.000 1.116 93 M CB -0.411 32.154 32.600 -0.057 0.000 1.348 93 M HN 0.158 nan 8.290 nan 0.000 0.407 94 V N 0.344 120.169 119.914 -0.149 0.000 2.270 94 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 94 V C 2.035 177.866 176.094 -0.439 0.000 1.043 94 V CA 1.907 64.067 62.300 -0.232 0.000 1.014 94 V CB -0.717 30.969 31.823 -0.228 0.000 0.645 94 V HN 0.466 nan 8.190 nan 0.000 0.447 95 E N -0.665 119.237 120.200 -0.497 0.000 2.042 95 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 95 E C 2.377 178.835 176.600 -0.237 0.000 0.974 95 E CA 0.790 56.838 56.400 -0.587 0.000 0.806 95 E CB -0.107 29.328 29.700 -0.442 0.000 0.769 95 E HN 0.504 nan 8.360 nan 0.000 0.451 96 Q N 0.804 120.515 119.800 -0.148 0.000 1.984 96 Q HA 0.000 4.340 4.340 -0.000 0.000 0.196 96 Q C 2.517 178.485 176.000 -0.055 0.000 0.975 96 Q CA 0.913 56.672 55.803 -0.074 0.000 0.827 96 Q CB -0.491 28.213 28.738 -0.056 0.000 0.894 96 Q HN 0.273 nan 8.270 nan 0.000 0.438 97 L N 0.951 122.139 121.223 -0.058 0.000 2.131 97 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 97 L C 2.112 178.964 176.870 -0.031 0.000 1.092 97 L CA 1.215 56.032 54.840 -0.038 0.000 0.759 97 L CB -0.297 41.740 42.059 -0.037 0.000 0.903 97 L HN 0.273 nan 8.230 nan 0.000 0.435 98 D N -0.855 119.519 120.400 -0.045 0.000 3.032 98 D HA 0.034 4.674 4.640 -0.000 0.000 0.280 98 D C 1.617 177.923 176.300 0.010 0.000 1.381 98 D CA 1.332 55.321 54.000 -0.018 0.000 1.068 98 D CB 0.433 41.220 40.800 -0.021 0.000 1.148 98 D HN 0.133 nan 8.370 nan 0.000 0.401 99 G N 0.454 109.256 108.800 0.004 0.000 2.189 99 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 99 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 99 G C 0.502 175.545 174.900 0.238 0.000 0.975 99 G CA 1.212 46.389 45.100 0.129 0.000 0.644 99 G HN 0.706 nan 8.290 nan 0.000 0.537 100 T N -1.196 113.461 114.554 0.172 0.000 2.769 100 T HA 0.503 4.853 4.350 -0.000 0.000 0.293 100 T C -0.114 174.692 174.700 0.178 0.000 0.931 100 T CA 0.462 62.643 62.100 0.134 0.000 1.139 100 T CB 1.756 70.674 68.868 0.083 0.000 0.881 100 T HN 0.626 nan 8.240 nan 0.000 0.532 101 K N 3.642 124.091 120.400 0.082 0.000 2.426 101 K HA 0.348 4.668 4.320 -0.000 0.000 0.254 101 K C -0.149 176.421 176.600 -0.051 0.000 0.936 101 K CA -0.853 55.408 56.287 -0.043 0.000 0.801 101 K CB 1.076 33.398 32.500 -0.297 0.000 1.139 101 K HN 0.798 nan 8.250 nan 0.000 0.424 102 N N 1.889 120.576 118.700 -0.021 0.000 2.514 102 N HA -0.009 4.731 4.740 -0.000 0.000 0.299 102 N C 0.419 175.903 175.510 -0.045 0.000 1.292 102 N CA -0.213 52.837 53.050 -0.000 0.000 0.963 102 N CB 0.182 38.707 38.487 0.063 0.000 1.124 102 N HN 0.682 nan 8.380 nan 0.000 0.580 103 E N -2.038 118.135 120.200 -0.044 0.000 2.511 103 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 103 E C -0.067 176.299 176.600 -0.390 0.000 1.066 103 E CA 0.441 56.711 56.400 -0.216 0.000 0.871 103 E CB -0.393 29.156 29.700 -0.252 0.000 0.863 103 E HN 0.656 nan 8.360 nan 0.000 0.520 104 W N 1.070 122.363 121.300 -0.010 0.000 3.005 104 W HA 0.423 5.083 4.660 -0.000 0.000 0.374 104 W C 0.648 177.163 176.519 -0.006 0.000 1.076 104 W CA 0.393 57.755 57.345 0.029 0.000 1.794 104 W CB 1.492 31.033 29.460 0.136 0.000 1.113 104 W HN 0.289 nan 8.180 nan 0.000 0.584 105 G N -0.627 108.210 108.800 0.061 0.000 2.331 105 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.402 105 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.402 105 G C -1.573 173.286 174.900 -0.069 0.000 1.275 105 G CA -1.475 43.602 45.100 -0.038 0.000 1.003 105 G HN -0.162 nan 8.290 nan 0.000 0.500 106 Y N 1.338 121.672 120.300 0.056 0.000 2.544 106 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 106 Y C 2.133 178.063 175.900 0.049 0.000 1.136 106 Y CA 0.882 59.007 58.100 0.041 0.000 1.417 106 Y CB 1.330 39.805 38.460 0.026 0.000 1.229 106 Y HN 0.734 nan 8.280 nan 0.000 0.532 107 S N 1.215 117.026 115.700 0.185 0.000 2.458 107 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 107 S C 0.461 175.121 174.600 0.101 0.000 1.019 107 S CA 0.289 58.562 58.200 0.121 0.000 0.937 107 S CB -0.250 63.001 63.200 0.085 0.000 0.788 107 S HN 0.745 nan 8.310 nan 0.000 0.511 108 K N 0.657 121.122 120.400 0.108 0.000 3.161 108 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 108 K C 0.702 177.328 176.600 0.043 0.000 1.115 108 K CA 0.614 56.937 56.287 0.060 0.000 0.789 108 K CB -2.326 30.201 32.500 0.045 0.000 1.256 108 K HN 0.356 nan 8.250 nan 0.000 0.492 109 S N 0.174 115.903 115.700 0.048 0.000 2.395 109 S HA -0.101 4.368 4.470 -0.000 0.000 0.225 109 S C 1.816 176.430 174.600 0.024 0.000 1.027 109 S CA 1.141 59.361 58.200 0.034 0.000 0.965 109 S CB 0.057 63.278 63.200 0.036 0.000 0.812 109 S HN 0.483 nan 8.310 nan 0.000 0.482 110 K N 1.131 121.546 120.400 0.025 0.000 2.031 110 K HA 0.087 4.407 4.320 -0.000 0.000 0.205 110 K C 1.803 178.408 176.600 0.009 0.000 1.049 110 K CA 0.980 57.277 56.287 0.016 0.000 0.939 110 K CB -0.117 32.393 32.500 0.017 0.000 0.717 110 K HN 0.260 nan 8.250 nan 0.000 0.438 111 L N -0.253 120.973 121.223 0.005 0.000 2.307 111 L HA 0.194 4.534 4.340 -0.000 0.000 0.211 111 L C 0.579 177.448 176.870 -0.002 0.000 1.099 111 L CA 0.273 55.111 54.840 -0.002 0.000 0.816 111 L CB -0.053 42.000 42.059 -0.010 0.000 0.952 111 L HN 0.491 nan 8.230 nan 0.000 0.455 112 G N -0.399 108.403 108.800 0.003 0.000 3.172 112 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 112 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 112 G C 0.636 175.535 174.900 -0.003 0.000 1.009 112 G CA -0.275 44.826 45.100 0.002 0.000 0.787 112 G HN 0.210 nan 8.290 nan 0.000 0.559 113 A N 2.546 125.367 122.820 0.002 0.000 1.948 113 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 113 A C 2.416 179.990 177.584 -0.016 0.000 1.177 113 A CA 2.495 54.531 52.037 -0.002 0.000 0.636 113 A CB -0.439 18.565 19.000 0.007 0.000 0.815 113 A HN 1.740 nan 8.150 nan 0.000 0.449 114 N N 0.967 119.656 118.700 -0.018 0.000 2.120 114 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 114 N C 1.668 177.158 175.510 -0.033 0.000 1.024 114 N CA 2.018 55.052 53.050 -0.028 0.000 0.852 114 N CB -1.012 37.459 38.487 -0.027 0.000 1.003 114 N HN 0.395 nan 8.380 nan 0.000 0.424 115 A N 1.251 124.055 122.820 -0.026 0.000 1.898 115 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 115 A C 2.468 180.033 177.584 -0.032 0.000 1.181 115 A CA 0.954 52.975 52.037 -0.027 0.000 0.620 115 A CB -0.678 18.311 19.000 -0.019 0.000 0.819 115 A HN 0.289 nan 8.150 nan 0.000 0.442 116 I N -0.918 119.634 120.570 -0.031 0.000 2.163 116 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 116 I C 2.438 178.526 176.117 -0.050 0.000 1.081 116 I CA 1.230 62.508 61.300 -0.036 0.000 1.353 116 I CB -0.316 37.665 38.000 -0.031 0.000 1.054 116 I HN 0.371 nan 8.210 nan 0.000 0.407 117 L N 1.361 122.551 121.223 -0.055 0.000 2.079 117 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 117 L C 2.332 179.135 176.870 -0.113 0.000 1.081 117 L CA 2.163 56.952 54.840 -0.085 0.000 0.752 117 L CB -1.219 40.791 42.059 -0.081 0.000 0.896 117 L HN 0.201 nan 8.230 nan 0.000 0.433 118 G N -1.063 107.685 108.800 -0.086 0.000 2.446 118 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 118 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 118 G C 1.509 176.363 174.900 -0.076 0.000 1.168 118 G CA 1.262 46.312 45.100 -0.083 0.000 0.771 118 G HN 0.346 nan 8.290 nan 0.000 0.551 119 V N 0.593 120.472 119.914 -0.058 0.000 2.307 119 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 119 V C 2.986 179.046 176.094 -0.056 0.000 1.045 119 V CA 2.128 64.401 62.300 -0.045 0.000 1.024 119 V CB -0.512 31.291 31.823 -0.034 0.000 0.651 119 V HN 0.478 nan 8.190 nan 0.000 0.449 120 S N -0.152 115.507 115.700 -0.070 0.000 2.365 120 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 120 S C 1.923 176.463 174.600 -0.100 0.000 1.039 120 S CA 2.079 60.236 58.200 -0.071 0.000 1.033 120 S CB -0.380 62.777 63.200 -0.072 0.000 0.887 120 S HN 0.514 nan 8.310 nan 0.000 0.447 121 I N 1.284 121.738 120.570 -0.193 0.000 2.252 121 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 121 I C 2.778 178.819 176.117 -0.127 0.000 1.102 121 I CA 1.024 62.140 61.300 -0.307 0.000 1.385 121 I CB -0.564 37.089 38.000 -0.579 0.000 1.064 121 I HN 0.383 nan 8.210 nan 0.000 0.414 122 A N 0.100 122.874 122.820 -0.077 0.000 1.902 122 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 122 A C 2.449 180.021 177.584 -0.019 0.000 1.181 122 A CA 1.793 53.828 52.037 -0.004 0.000 0.623 122 A CB -1.170 17.839 19.000 0.016 0.000 0.818 122 A HN 0.532 nan 8.150 nan 0.000 0.443 123 C N -1.718 117.559 119.300 -0.038 0.000 2.429 123 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 123 C C 2.938 177.883 174.990 -0.076 0.000 1.262 123 C CA 0.644 59.627 59.018 -0.060 0.000 1.733 123 C CB -1.737 25.984 27.740 -0.033 0.000 2.010 123 C HN 0.781 nan 8.230 nan 0.000 0.483 124 C N 0.880 120.180 119.300 -0.000 0.000 2.411 124 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 124 C C 2.926 177.923 174.990 0.012 0.000 1.288 124 C CA 1.232 60.320 59.018 0.117 0.000 1.764 124 C CB -1.412 26.444 27.740 0.193 0.000 1.974 124 C HN 0.632 nan 8.230 nan 0.000 0.498 125 R N -0.099 120.368 120.500 -0.056 0.000 2.127 125 R HA 0.093 4.432 4.340 -0.000 0.000 0.217 125 R C 2.358 178.347 176.300 -0.519 0.000 1.074 125 R CA 1.228 57.264 56.100 -0.105 0.000 0.991 125 R CB -0.282 30.059 30.300 0.068 0.000 0.895 125 R HN 0.571 nan 8.270 nan 0.000 0.450 126 A N -0.160 122.220 122.820 -0.733 0.000 1.968 126 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 126 A C 2.182 179.260 177.584 -0.843 0.000 1.169 126 A CA 1.423 52.629 52.037 -1.384 0.000 0.638 126 A CB -0.819 17.710 19.000 -0.785 0.000 0.812 126 A HN 0.493 nan 8.150 nan 0.000 0.446 127 G N -0.244 108.198 108.800 -0.597 0.000 2.421 127 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 127 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 127 G C 1.765 176.079 174.900 -0.976 0.000 1.171 127 G CA 1.374 46.100 45.100 -0.623 0.000 0.775 127 G HN 0.749 nan 8.290 nan 0.000 0.543 128 A N 1.262 123.340 122.820 -1.238 0.000 1.917 128 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 128 A C 2.817 180.123 177.584 -0.463 0.000 1.182 128 A CA 2.513 53.984 52.037 -0.944 0.000 0.633 128 A CB -0.842 17.875 19.000 -0.472 0.000 0.819 128 A HN 0.840 nan 8.150 nan 0.000 0.448 129 A N -0.970 121.600 122.820 -0.417 0.000 1.898 129 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 129 A C 2.472 179.947 177.584 -0.181 0.000 1.181 129 A CA 2.109 54.020 52.037 -0.209 0.000 0.620 129 A CB -0.962 17.971 19.000 -0.112 0.000 0.819 129 A HN 0.614 nan 8.150 nan 0.000 0.442 130 S N -0.587 114.951 115.700 -0.270 0.000 2.383 130 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 130 S C 1.769 176.291 174.600 -0.130 0.000 1.030 130 S CA 1.575 59.672 58.200 -0.173 0.000 1.002 130 S CB -0.224 62.860 63.200 -0.193 0.000 0.829 130 S HN 0.458 nan 8.310 nan 0.000 0.467 131 K N 0.359 120.654 120.400 -0.175 0.000 2.426 131 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 131 K C 1.214 177.775 176.600 -0.066 0.000 1.028 131 K CA 0.682 56.914 56.287 -0.092 0.000 1.047 131 K CB -0.488 31.979 32.500 -0.055 0.000 0.821 131 K HN 0.505 nan 8.250 nan 0.000 0.513 132 G N 1.912 110.662 108.800 -0.083 0.000 2.272 132 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 132 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 132 G C -0.245 174.622 174.900 -0.054 0.000 1.067 132 G CA 0.133 45.202 45.100 -0.051 0.000 0.902 132 G HN 0.208 nan 8.290 nan 0.000 0.500 133 L N -0.289 120.883 121.223 -0.084 0.000 2.393 133 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 133 L C -1.993 174.791 176.870 -0.143 0.000 1.002 133 L CA -2.574 52.209 54.840 -0.094 0.000 0.818 133 L CB 2.506 44.537 42.059 -0.048 0.000 1.369 133 L HN -0.075 nan 8.230 nan 0.000 0.412 134 P HA 0.048 nan 4.420 nan 0.000 0.272 134 P C 0.569 177.666 177.300 -0.339 0.000 1.230 134 P CA -0.494 62.406 63.100 -0.334 0.000 0.788 134 P CB 1.114 32.418 31.700 -0.660 0.000 0.949 135 L N 2.952 124.082 121.223 -0.154 0.000 2.013 135 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 135 L C 2.599 179.465 176.870 -0.006 0.000 1.073 135 L CA 2.055 56.895 54.840 0.001 0.000 0.753 135 L CB -1.896 40.222 42.059 0.098 0.000 0.890 135 L HN 0.475 nan 8.230 nan 0.000 0.432 136 Y N -1.189 119.125 120.300 0.023 0.000 2.165 136 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 136 Y C 2.286 178.192 175.900 0.010 0.000 1.155 136 Y CA 1.625 59.717 58.100 -0.013 0.000 1.164 136 Y CB -1.270 37.175 38.460 -0.024 0.000 0.978 136 Y HN 0.099 nan 8.280 nan 0.000 0.513 137 K N -0.510 119.715 120.400 -0.291 0.000 2.155 137 K HA -0.160 4.159 4.320 -0.000 0.000 0.203 137 K C 2.022 178.605 176.600 -0.029 0.000 1.052 137 K CA 1.493 57.711 56.287 -0.114 0.000 0.948 137 K CB -0.484 31.902 32.500 -0.189 0.000 0.728 137 K HN 0.470 nan 8.250 nan 0.000 0.448 138 Y N 1.597 121.813 120.300 -0.140 0.000 2.242 138 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 138 Y C 1.880 177.756 175.900 -0.040 0.000 1.137 138 Y CA 1.175 59.226 58.100 -0.082 0.000 1.181 138 Y CB 0.028 38.437 38.460 -0.086 0.000 0.989 138 Y HN -0.078 nan 8.280 nan 0.000 0.527 139 I N 0.128 120.649 120.570 -0.083 0.000 2.226 139 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 139 I C 2.685 178.717 176.117 -0.141 0.000 1.100 139 I CA 1.171 62.393 61.300 -0.130 0.000 1.374 139 I CB -0.755 37.218 38.000 -0.044 0.000 1.057 139 I HN 0.349 nan 8.210 nan 0.000 0.413 140 A N 0.435 123.207 122.820 -0.079 0.000 1.940 140 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 140 A C 2.368 179.895 177.584 -0.096 0.000 1.176 140 A CA 2.539 54.541 52.037 -0.057 0.000 0.631 140 A CB -1.101 17.894 19.000 -0.008 0.000 0.814 140 A HN 0.397 nan 8.150 nan 0.000 0.446 141 T N 0.457 114.923 114.554 -0.146 0.000 2.746 141 T HA -0.094 4.255 4.350 -0.000 0.000 0.267 141 T C 1.751 176.330 174.700 -0.201 0.000 1.039 141 T CA 1.525 63.528 62.100 -0.162 0.000 1.142 141 T CB -0.377 68.382 68.868 -0.182 0.000 0.866 141 T HN 0.398 nan 8.240 nan 0.000 0.444 142 L N 0.530 121.569 121.223 -0.306 0.000 2.201 142 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 142 L C 2.748 179.539 176.870 -0.132 0.000 1.105 142 L CA 0.888 55.582 54.840 -0.244 0.000 0.775 142 L CB -0.468 41.414 42.059 -0.295 0.000 0.913 142 L HN 0.230 nan 8.230 nan 0.000 0.440 143 A N -0.660 122.095 122.820 -0.109 0.000 2.178 143 A HA 0.307 4.627 4.320 -0.000 0.000 0.211 143 A C 1.767 179.319 177.584 -0.053 0.000 1.157 143 A CA 0.726 52.723 52.037 -0.066 0.000 0.780 143 A CB -0.203 18.766 19.000 -0.051 0.000 0.828 143 A HN 0.480 nan 8.150 nan 0.000 0.476 144 G N -0.675 108.089 108.800 -0.060 0.000 2.143 144 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 144 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 144 G C 0.165 175.046 174.900 -0.032 0.000 0.981 144 G CA 0.454 45.528 45.100 -0.043 0.000 0.665 144 G HN 0.409 nan 8.290 nan 0.000 0.528 145 K N 0.942 121.323 120.400 -0.032 0.000 2.098 145 K HA 0.609 4.929 4.320 -0.000 0.000 0.244 145 K C 1.062 177.654 176.600 -0.013 0.000 1.014 145 K CA 0.288 56.564 56.287 -0.018 0.000 0.917 145 K CB 0.602 33.093 32.500 -0.014 0.000 1.072 145 K HN 0.476 nan 8.250 nan 0.000 0.477 146 T N -2.294 112.260 114.554 -0.001 0.000 2.899 146 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 146 T C 1.304 176.015 174.700 0.018 0.000 1.004 146 T CA -0.780 61.324 62.100 0.006 0.000 1.043 146 T CB 0.299 69.173 68.868 0.009 0.000 1.013 146 T HN 0.595 nan 8.240 nan 0.000 0.518 147 I N -1.601 118.983 120.570 0.022 0.000 3.891 147 I HA 0.360 4.530 4.170 -0.000 0.000 0.331 147 I C -0.899 175.252 176.117 0.055 0.000 1.406 147 I CA -0.827 60.498 61.300 0.041 0.000 1.139 147 I CB -0.515 37.501 38.000 0.027 0.000 1.056 147 I HN 0.523 nan 8.210 nan 0.000 0.399 148 D N -0.079 120.347 120.400 0.044 0.000 2.671 148 D HA 0.301 4.941 4.640 -0.000 0.000 0.232 148 D C -0.244 176.079 176.300 0.038 0.000 1.114 148 D CA -0.749 53.278 54.000 0.044 0.000 0.858 148 D CB 1.176 41.996 40.800 0.033 0.000 1.544 148 D HN -0.092 nan 8.370 nan 0.000 0.471 149 K N 0.802 121.225 120.400 0.038 0.000 3.244 149 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 149 K C -0.395 176.223 176.600 0.031 0.000 1.016 149 K CA 0.482 56.788 56.287 0.032 0.000 0.754 149 K CB -1.593 30.923 32.500 0.025 0.000 1.326 149 K HN 0.710 nan 8.250 nan 0.000 0.465 150 M N 0.136 119.758 119.600 0.037 0.000 2.242 150 M HA 0.140 4.620 4.480 -0.000 0.000 0.344 150 M C 0.811 177.121 176.300 0.016 0.000 1.140 150 M CA -0.347 54.972 55.300 0.032 0.000 1.160 150 M CB 0.855 33.487 32.600 0.053 0.000 1.491 150 M HN -0.141 nan 8.290 nan 0.000 0.459 151 V N 4.421 124.339 119.914 0.006 0.000 2.432 151 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 151 V C 0.334 176.421 176.094 -0.012 0.000 1.043 151 V CA -0.606 61.691 62.300 -0.004 0.000 0.925 151 V CB 1.160 32.973 31.823 -0.017 0.000 0.985 151 V HN 0.737 nan 8.190 nan 0.000 0.466 152 M N 8.080 127.688 119.600 0.013 0.000 2.216 152 M HA 0.389 4.869 4.480 -0.000 0.000 0.356 152 M C -2.287 174.009 176.300 -0.006 0.000 1.205 152 M CA -2.765 52.560 55.300 0.042 0.000 1.122 152 M CB 0.924 33.609 32.600 0.142 0.000 1.571 152 M HN 0.335 nan 8.290 nan 0.000 0.464 153 P HA 0.266 nan 4.420 nan 0.000 0.276 153 P C -0.694 176.590 177.300 -0.027 0.000 1.252 153 P CA -0.480 62.599 63.100 -0.035 0.000 0.802 153 P CB 0.878 32.581 31.700 0.004 0.000 1.035 154 V N 3.432 123.300 119.914 -0.077 0.000 2.432 154 V HA 0.261 4.380 4.120 -0.000 0.000 0.275 154 V C -1.818 174.263 176.094 -0.022 0.000 1.043 154 V CA -1.621 60.625 62.300 -0.091 0.000 0.925 154 V CB 0.834 32.520 31.823 -0.229 0.000 0.985 154 V HN 0.602 nan 8.190 nan 0.000 0.466 155 P HA 0.385 nan 4.420 nan 0.000 0.290 155 P C -1.174 175.793 177.300 -0.555 0.000 1.276 155 P CA -0.482 62.453 63.100 -0.275 0.000 0.808 155 P CB 0.857 32.248 31.700 -0.515 0.000 0.966 156 F N 2.656 122.307 119.950 -0.499 0.000 2.325 156 F HA 0.373 4.900 4.527 -0.000 0.000 0.369 156 F C 0.086 175.681 175.800 -0.342 0.000 1.095 156 F CA -0.478 57.315 58.000 -0.346 0.000 1.082 156 F CB 0.258 39.143 39.000 -0.191 0.000 1.289 156 F HN 0.116 nan 8.300 nan 0.000 0.462 157 F N 1.832 121.800 119.950 0.030 0.000 2.420 157 F HA 0.233 4.760 4.527 -0.000 0.000 0.352 157 F C 0.779 176.610 175.800 0.051 0.000 1.108 157 F CA -0.892 57.101 58.000 -0.011 0.000 1.162 157 F CB 0.433 39.351 39.000 -0.137 0.000 1.118 157 F HN 0.330 nan 8.300 nan 0.000 0.510 158 N N 2.058 120.888 118.700 0.217 0.000 2.492 158 N HA 0.235 4.975 4.740 -0.000 0.000 0.262 158 N C 0.331 175.957 175.510 0.194 0.000 1.202 158 N CA 0.014 53.176 53.050 0.187 0.000 0.926 158 N CB 1.166 39.738 38.487 0.141 0.000 1.078 158 N HN 0.486 nan 8.380 nan 0.000 0.454 159 V N 0.622 120.672 119.914 0.226 0.000 3.165 159 V HA 0.456 4.576 4.120 -0.000 0.000 0.231 159 V C 0.304 176.545 176.094 0.244 0.000 1.365 159 V CA 0.021 62.475 62.300 0.258 0.000 1.286 159 V CB 0.119 32.113 31.823 0.286 0.000 1.081 159 V HN 0.392 nan 8.190 nan 0.000 0.477 160 I N 2.480 123.197 120.570 0.245 0.000 2.509 160 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 160 I C -1.068 175.202 176.117 0.256 0.000 1.020 160 I CA -0.519 60.905 61.300 0.207 0.000 1.088 160 I CB 1.176 39.224 38.000 0.079 0.000 1.267 160 I HN 0.387 nan 8.210 nan 0.000 0.430 161 N N 2.598 121.414 118.700 0.194 0.000 2.361 161 N HA 0.789 5.529 4.740 -0.000 0.000 0.302 161 N C 0.037 175.660 175.510 0.187 0.000 1.074 161 N CA -0.533 52.645 53.050 0.214 0.000 0.850 161 N CB 2.863 41.460 38.487 0.184 0.000 1.228 161 N HN 0.837 nan 8.380 nan 0.000 0.491 162 G N -0.524 108.406 108.800 0.217 0.000 3.085 162 G HA2 0.685 4.645 3.960 -0.000 0.000 0.264 162 G HA3 0.685 4.645 3.960 -0.000 0.000 0.264 162 G C 0.166 175.159 174.900 0.156 0.000 1.206 162 G CA -0.119 45.080 45.100 0.164 0.000 0.809 162 G HN 0.805 nan 8.290 nan 0.000 0.592 163 G N -0.222 108.680 108.800 0.169 0.000 2.614 163 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.303 163 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.303 163 G C 0.861 175.852 174.900 0.151 0.000 1.270 163 G CA 0.835 46.078 45.100 0.238 0.000 0.988 163 G HN 0.706 nan 8.290 nan 0.000 0.551 164 E N 0.868 121.084 120.200 0.026 0.000 2.516 164 E HA -0.001 4.349 4.350 -0.000 0.000 0.199 164 E C 1.655 178.221 176.600 -0.055 0.000 1.069 164 E CA 0.991 57.374 56.400 -0.029 0.000 0.876 164 E CB -0.155 29.492 29.700 -0.088 0.000 0.843 164 E HN 0.758 nan 8.360 nan 0.000 0.530 165 H N -0.648 118.491 119.070 0.115 0.000 2.520 165 H HA 0.454 5.010 4.556 -0.000 0.000 0.284 165 H C 0.240 175.613 175.328 0.075 0.000 1.037 165 H CA 0.021 56.121 56.048 0.087 0.000 1.168 165 H CB 0.728 30.541 29.762 0.085 0.000 1.497 165 H HN 0.028 nan 8.280 nan 0.000 0.547 166 A N -0.404 122.502 122.820 0.144 0.000 2.604 166 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 166 A C 0.954 178.565 177.584 0.045 0.000 1.067 166 A CA -0.253 51.838 52.037 0.090 0.000 0.683 166 A CB 0.676 19.724 19.000 0.080 0.000 1.281 166 A HN 0.245 nan 8.150 nan 0.000 0.407 167 G N 0.582 109.397 108.800 0.024 0.000 2.985 167 G HA2 0.185 4.144 3.960 -0.000 0.000 0.209 167 G HA3 0.185 4.144 3.960 -0.000 0.000 0.209 167 G C 0.437 175.322 174.900 -0.025 0.000 1.165 167 G CA 0.547 45.648 45.100 0.003 0.000 0.776 167 G HN 0.969 nan 8.290 nan 0.000 0.541 168 N N 0.085 118.765 118.700 -0.034 0.000 2.294 168 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 168 N C 1.460 176.922 175.510 -0.080 0.000 1.300 168 N CA 0.088 53.102 53.050 -0.059 0.000 0.925 168 N CB 0.275 38.716 38.487 -0.076 0.000 1.188 168 N HN -0.132 nan 8.380 nan 0.000 0.512 169 G N -1.342 107.406 108.800 -0.088 0.000 2.511 169 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 169 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 169 G C 0.372 175.200 174.900 -0.119 0.000 1.133 169 G CA -0.062 44.971 45.100 -0.113 0.000 0.792 169 G HN 0.546 nan 8.290 nan 0.000 0.539 170 L N 1.615 122.789 121.223 -0.081 0.000 2.601 170 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 170 L C 1.548 178.412 176.870 -0.011 0.000 1.219 170 L CA 0.276 55.093 54.840 -0.038 0.000 0.915 170 L CB 0.808 42.866 42.059 -0.002 0.000 1.160 170 L HN 0.049 nan 8.230 nan 0.000 0.494 171 A N 5.959 128.778 122.820 -0.002 0.000 1.943 171 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 171 A C 0.913 178.633 177.584 0.227 0.000 1.181 171 A CA 0.138 52.218 52.037 0.071 0.000 0.653 171 A CB -0.365 18.535 19.000 -0.167 0.000 0.833 171 A HN 0.643 nan 8.150 nan 0.000 0.451 172 L N 0.223 121.555 121.223 0.181 0.000 2.461 172 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 172 L C 1.645 178.639 176.870 0.207 0.000 1.197 172 L CA -0.083 54.889 54.840 0.220 0.000 0.836 172 L CB 0.555 42.629 42.059 0.025 0.000 1.105 172 L HN 0.546 nan 8.230 nan 0.000 0.477 173 Q N 1.628 121.535 119.800 0.179 0.000 2.062 173 Q HA 0.003 4.343 4.340 -0.000 0.000 0.196 173 Q C -0.257 175.856 176.000 0.189 0.000 0.967 173 Q CA 1.099 57.003 55.803 0.168 0.000 0.832 173 Q CB 0.494 29.307 28.738 0.125 0.000 0.899 173 Q HN 0.687 nan 8.270 nan 0.000 0.442 174 E N -0.828 119.426 120.200 0.090 0.000 2.314 174 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 174 E C -1.684 174.878 176.600 -0.063 0.000 0.884 174 E CA -0.548 55.921 56.400 0.114 0.000 0.753 174 E CB 1.818 31.595 29.700 0.128 0.000 1.213 174 E HN 0.032 nan 8.360 nan 0.000 0.432 175 F N 1.982 122.019 119.950 0.145 0.000 2.493 175 F HA 0.431 4.958 4.527 -0.000 0.000 0.329 175 F C -0.797 175.093 175.800 0.149 0.000 1.126 175 F CA -0.743 57.340 58.000 0.138 0.000 0.937 175 F CB 0.955 39.982 39.000 0.044 0.000 1.146 175 F HN 0.175 nan 8.300 nan 0.000 0.442 176 L N 4.234 125.634 121.223 0.295 0.000 2.301 176 L HA 0.680 5.020 4.340 -0.000 0.000 0.264 176 L C -0.445 176.548 176.870 0.206 0.000 1.016 176 L CA -1.043 53.947 54.840 0.251 0.000 0.821 176 L CB 1.964 44.173 42.059 0.251 0.000 1.346 176 L HN 0.475 nan 8.230 nan 0.000 0.429 177 I N -1.010 119.658 120.570 0.164 0.000 2.569 177 I HA 0.974 5.144 4.170 -0.000 0.000 0.296 177 I C -0.733 175.342 176.117 -0.070 0.000 1.028 177 I CA -0.841 60.508 61.300 0.082 0.000 1.082 177 I CB 2.134 40.207 38.000 0.122 0.000 1.264 177 I HN 0.587 nan 8.210 nan 0.000 0.429 178 A N 6.390 129.052 122.820 -0.263 0.000 2.375 178 A HA 0.728 5.048 4.320 -0.000 0.000 0.291 178 A C -2.719 174.662 177.584 -0.338 0.000 1.160 178 A CA -1.448 50.227 52.037 -0.604 0.000 0.747 178 A CB 1.033 19.189 19.000 -1.406 0.000 1.170 178 A HN 0.609 nan 8.150 nan 0.000 0.458 179 P HA 0.134 nan 4.420 nan 0.000 0.231 179 P C 1.134 178.392 177.300 -0.070 0.000 1.811 179 P CA -0.038 63.006 63.100 -0.093 0.000 1.051 179 P CB 0.081 31.716 31.700 -0.108 0.000 1.951 180 V N 0.292 120.155 119.914 -0.084 0.000 2.594 180 V HA -0.015 4.105 4.120 -0.000 0.000 0.253 180 V C 2.001 178.171 176.094 0.127 0.000 1.069 180 V CA 1.994 64.296 62.300 0.003 0.000 1.082 180 V CB -1.785 30.039 31.823 0.002 0.000 0.680 180 V HN 0.305 nan 8.190 nan 0.000 0.469 181 G N -0.075 108.786 108.800 0.102 0.000 3.026 181 G HA2 0.434 4.394 3.960 -0.000 0.000 0.208 181 G HA3 0.434 4.394 3.960 -0.000 0.000 0.208 181 G C 0.594 175.538 174.900 0.073 0.000 1.169 181 G CA 0.398 45.574 45.100 0.128 0.000 0.788 181 G HN 0.956 nan 8.290 nan 0.000 0.533 182 A N 0.965 123.720 122.820 -0.108 0.000 2.322 182 A HA 0.603 4.923 4.320 -0.000 0.000 0.269 182 A C -0.496 176.895 177.584 -0.322 0.000 1.094 182 A CA -1.133 50.623 52.037 -0.469 0.000 0.807 182 A CB 1.175 19.595 19.000 -0.967 0.000 1.047 182 A HN 0.110 nan 8.150 nan 0.000 0.487 183 P HA -0.008 nan 4.420 nan 0.000 0.221 183 P C -0.246 176.870 177.300 -0.306 0.000 1.155 183 P CA 1.108 64.107 63.100 -0.169 0.000 0.812 183 P CB -0.073 31.577 31.700 -0.084 0.000 0.801 184 N N -1.999 116.348 118.700 -0.587 0.000 2.732 184 N HA 0.147 4.887 4.740 -0.000 0.000 0.259 184 N C 0.343 175.353 175.510 -0.833 0.000 1.402 184 N CA -0.932 51.761 53.050 -0.595 0.000 0.829 184 N CB 0.086 38.434 38.487 -0.232 0.000 1.495 184 N HN -0.267 nan 8.380 nan 0.000 0.511 185 I N 0.155 120.451 120.570 -0.457 0.000 2.394 185 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 185 I C 2.343 178.347 176.117 -0.188 0.000 1.136 185 I CA 1.021 62.171 61.300 -0.249 0.000 1.425 185 I CB -0.017 38.015 38.000 0.054 0.000 1.079 185 I HN 0.655 nan 8.210 nan 0.000 0.425 186 R N 0.227 120.638 120.500 -0.149 0.000 2.105 186 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 186 R C 1.762 177.988 176.300 -0.125 0.000 1.135 186 R CA 1.331 57.374 56.100 -0.095 0.000 0.967 186 R CB -0.688 29.576 30.300 -0.060 0.000 0.861 186 R HN 0.323 nan 8.270 nan 0.000 0.442 187 E N 1.266 121.339 120.200 -0.212 0.000 2.072 187 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 187 E C 2.227 178.584 176.600 -0.405 0.000 0.982 187 E CA 1.266 57.529 56.400 -0.228 0.000 0.803 187 E CB -0.286 29.247 29.700 -0.278 0.000 0.755 187 E HN 0.481 nan 8.360 nan 0.000 0.453 188 A N 1.541 124.048 122.820 -0.522 0.000 1.917 188 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 188 A C 2.317 179.804 177.584 -0.162 0.000 1.182 188 A CA 1.404 53.178 52.037 -0.438 0.000 0.633 188 A CB -0.777 18.053 19.000 -0.283 0.000 0.819 188 A HN 0.204 nan 8.150 nan 0.000 0.448 189 I N -1.366 119.147 120.570 -0.095 0.000 2.394 189 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 189 I C 2.709 178.734 176.117 -0.154 0.000 1.136 189 I CA 1.559 62.817 61.300 -0.071 0.000 1.425 189 I CB -0.320 37.661 38.000 -0.031 0.000 1.079 189 I HN 0.397 nan 8.210 nan 0.000 0.425 190 R N 0.315 120.772 120.500 -0.071 0.000 2.062 190 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 190 R C 2.500 178.782 176.300 -0.030 0.000 1.136 190 R CA 1.631 57.725 56.100 -0.010 0.000 0.948 190 R CB -0.306 30.040 30.300 0.077 0.000 0.845 190 R HN 0.141 nan 8.270 nan 0.000 0.430 191 Y N 0.094 120.169 120.300 -0.375 0.000 2.151 191 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 191 Y C 2.421 178.018 175.900 -0.505 0.000 1.166 191 Y CA 1.471 59.131 58.100 -0.734 0.000 1.163 191 Y CB -1.138 36.856 38.460 -0.777 0.000 0.974 191 Y HN 0.276 nan 8.280 nan 0.000 0.511 192 G N -1.532 107.102 108.800 -0.277 0.000 2.433 192 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 192 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 192 G C 2.068 176.649 174.900 -0.532 0.000 1.186 192 G CA 1.262 46.006 45.100 -0.594 0.000 0.779 192 G HN 0.425 nan 8.290 nan 0.000 0.543 193 S N 0.412 115.840 115.700 -0.454 0.000 2.353 193 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 193 S C 2.273 176.935 174.600 0.103 0.000 1.035 193 S CA 2.061 60.145 58.200 -0.192 0.000 1.025 193 S CB -0.389 62.767 63.200 -0.074 0.000 0.902 193 S HN 0.580 nan 8.310 nan 0.000 0.440 194 E N -0.161 120.095 120.200 0.094 0.000 2.058 194 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 194 E C 2.257 178.978 176.600 0.202 0.000 0.997 194 E CA 1.735 58.249 56.400 0.191 0.000 0.801 194 E CB -0.464 29.344 29.700 0.180 0.000 0.746 194 E HN 0.530 nan 8.360 nan 0.000 0.450 195 T N 0.490 115.116 114.554 0.120 0.000 2.788 195 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 195 T C 1.593 176.390 174.700 0.162 0.000 1.044 195 T CA 1.320 63.502 62.100 0.137 0.000 1.139 195 T CB -0.421 68.495 68.868 0.080 0.000 0.867 195 T HN 0.282 nan 8.240 nan 0.000 0.454 196 Y N 1.403 121.687 120.300 -0.027 0.000 2.145 196 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 196 Y C 2.351 178.260 175.900 0.014 0.000 1.145 196 Y CA 1.603 59.680 58.100 -0.038 0.000 1.148 196 Y CB -0.494 37.827 38.460 -0.232 0.000 0.981 196 Y HN 0.382 nan 8.280 nan 0.000 0.507 197 H N -2.461 116.693 119.070 0.140 0.000 2.423 197 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 197 H C 1.957 177.272 175.328 -0.022 0.000 1.075 197 H CA 1.754 57.823 56.048 0.036 0.000 1.342 197 H CB -0.255 29.564 29.762 0.095 0.000 1.395 197 H HN 0.514 nan 8.280 nan 0.000 0.530 198 H N -0.116 118.996 119.070 0.070 0.000 2.357 198 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 198 H C 2.081 177.370 175.328 -0.066 0.000 1.082 198 H CA 1.165 57.219 56.048 0.010 0.000 1.342 198 H CB -0.084 29.695 29.762 0.029 0.000 1.389 198 H HN 0.256 nan 8.280 nan 0.000 0.511 199 L N 1.003 122.230 121.223 0.006 0.000 2.093 199 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 199 L C 2.322 178.970 176.870 -0.370 0.000 1.085 199 L CA 1.827 56.599 54.840 -0.112 0.000 0.755 199 L CB -0.745 41.295 42.059 -0.030 0.000 0.904 199 L HN 0.246 nan 8.230 nan 0.000 0.435 200 K N -0.502 119.604 120.400 -0.489 0.000 2.032 200 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 200 K C 2.090 178.432 176.600 -0.429 0.000 1.048 200 K CA 1.828 57.682 56.287 -0.722 0.000 0.927 200 K CB -0.256 31.978 32.500 -0.442 0.000 0.712 200 K HN 0.409 nan 8.250 nan 0.000 0.441 201 N N 0.378 118.903 118.700 -0.292 0.000 2.069 201 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 201 N C 1.669 177.025 175.510 -0.257 0.000 1.031 201 N CA 1.555 54.458 53.050 -0.245 0.000 0.852 201 N CB -0.180 38.157 38.487 -0.251 0.000 1.018 201 N HN 0.022 nan 8.380 nan 0.000 0.423 202 V N 0.952 120.685 119.914 -0.302 0.000 2.287 202 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 202 V C 2.247 178.248 176.094 -0.155 0.000 1.053 202 V CA 1.627 63.795 62.300 -0.220 0.000 1.027 202 V CB -0.492 31.228 31.823 -0.172 0.000 0.646 202 V HN 0.364 nan 8.190 nan 0.000 0.447 203 I N -0.299 120.162 120.570 -0.182 0.000 2.252 203 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 203 I C 2.591 178.668 176.117 -0.066 0.000 1.102 203 I CA 1.750 63.009 61.300 -0.069 0.000 1.385 203 I CB -0.494 37.338 38.000 -0.279 0.000 1.064 203 I HN 0.309 nan 8.210 nan 0.000 0.414 204 K N 1.289 121.595 120.400 -0.157 0.000 2.044 204 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 204 K C 1.797 178.344 176.600 -0.089 0.000 1.049 204 K CA 1.987 58.208 56.287 -0.111 0.000 0.927 204 K CB -0.075 32.351 32.500 -0.123 0.000 0.713 204 K HN 0.281 nan 8.250 nan 0.000 0.443 205 N N 0.681 119.313 118.700 -0.114 0.000 2.331 205 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 205 N C 1.543 176.966 175.510 -0.145 0.000 1.019 205 N CA 0.968 53.949 53.050 -0.115 0.000 0.881 205 N CB 0.062 38.476 38.487 -0.121 0.000 0.972 205 N HN 0.328 nan 8.380 nan 0.000 0.435 206 K N -0.436 119.849 120.400 -0.191 0.000 2.172 206 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 206 K C 0.960 177.299 176.600 -0.435 0.000 1.040 206 K CA 0.480 56.550 56.287 -0.361 0.000 0.974 206 K CB 0.052 32.237 32.500 -0.525 0.000 0.857 206 K HN 0.018 nan 8.250 nan 0.000 0.464 207 Y N 0.245 120.489 120.300 -0.093 0.000 2.482 207 Y HA 0.280 4.830 4.550 -0.000 0.000 0.270 207 Y C 0.749 176.609 175.900 -0.066 0.000 1.152 207 Y CA 0.410 58.464 58.100 -0.077 0.000 1.292 207 Y CB 1.001 39.412 38.460 -0.083 0.000 1.070 207 Y HN 0.333 nan 8.280 nan 0.000 0.528 208 G N -0.166 108.654 108.800 0.034 0.000 2.619 208 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 208 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 208 G C -0.047 174.854 174.900 0.001 0.000 1.256 208 G CA -0.380 44.725 45.100 0.008 0.000 0.826 208 G HN 0.145 nan 8.290 nan 0.000 0.619 209 L N 0.271 121.490 121.223 -0.007 0.000 2.012 209 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 209 L C 2.393 179.269 176.870 0.011 0.000 1.073 209 L CA 3.127 57.963 54.840 -0.007 0.000 0.748 209 L CB -0.622 41.436 42.059 -0.002 0.000 0.891 209 L HN 0.642 nan 8.230 nan 0.000 0.431 210 D N -0.099 120.314 120.400 0.021 0.000 2.265 210 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 210 D C 2.025 178.349 176.300 0.041 0.000 0.977 210 D CA 1.226 55.246 54.000 0.033 0.000 0.871 210 D CB -0.164 40.654 40.800 0.031 0.000 0.925 210 D HN 0.527 nan 8.370 nan 0.000 0.485 211 A N 0.238 123.076 122.820 0.031 0.000 2.206 211 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 211 A C 1.995 179.591 177.584 0.019 0.000 1.158 211 A CA 1.303 53.353 52.037 0.021 0.000 0.761 211 A CB -0.494 18.518 19.000 0.020 0.000 0.801 211 A HN 0.297 nan 8.150 nan 0.000 0.473 212 T N -2.555 112.011 114.554 0.020 0.000 3.107 212 T HA 0.101 4.451 4.350 -0.000 0.000 0.249 212 T C 0.298 175.164 174.700 0.277 0.000 1.096 212 T CA -0.428 61.701 62.100 0.048 0.000 1.012 212 T CB -0.433 68.408 68.868 -0.046 0.000 0.977 212 T HN 0.182 nan 8.240 nan 0.000 0.527 213 N N 2.631 121.446 118.700 0.192 0.000 2.530 213 N HA 0.369 5.109 4.740 -0.000 0.000 0.273 213 N C 0.109 175.728 175.510 0.182 0.000 1.173 213 N CA -0.350 52.799 53.050 0.164 0.000 0.967 213 N CB 1.702 40.249 38.487 0.100 0.000 1.109 213 N HN 0.403 nan 8.380 nan 0.000 0.453 214 V N -0.898 119.084 119.914 0.113 0.000 2.863 214 V HA 0.865 4.985 4.120 -0.000 0.000 0.307 214 V C 0.940 177.044 176.094 0.018 0.000 1.061 214 V CA -0.730 61.583 62.300 0.023 0.000 1.024 214 V CB 0.989 32.786 31.823 -0.042 0.000 1.049 214 V HN 0.552 nan 8.190 nan 0.000 0.471 215 G N 0.754 109.548 108.800 -0.011 0.000 2.532 215 G HA2 0.333 4.293 3.960 -0.000 0.000 0.291 215 G HA3 0.333 4.293 3.960 -0.000 0.000 0.291 215 G C 0.171 175.056 174.900 -0.026 0.000 1.349 215 G CA 0.007 45.102 45.100 -0.007 0.000 1.038 215 G HN 0.768 nan 8.290 nan 0.000 0.518 216 D N -0.145 120.228 120.400 -0.046 0.000 2.149 216 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 216 D C 1.964 178.253 176.300 -0.018 0.000 1.001 216 D CA 1.387 55.362 54.000 -0.042 0.000 0.849 216 D CB 0.092 40.843 40.800 -0.082 0.000 0.939 216 D HN 0.642 nan 8.370 nan 0.000 0.449 217 E N -0.779 119.411 120.200 -0.016 0.000 2.489 217 E HA 0.259 4.609 4.350 -0.000 0.000 0.193 217 E C 1.136 177.728 176.600 -0.013 0.000 1.057 217 E CA 0.318 56.745 56.400 0.045 0.000 0.866 217 E CB 0.486 30.268 29.700 0.136 0.000 0.916 217 E HN 0.310 nan 8.360 nan 0.000 0.500 218 G N 1.095 109.864 108.800 -0.053 0.000 2.176 218 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 218 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 218 G C 0.518 175.296 174.900 -0.202 0.000 0.979 218 G CA -0.209 44.823 45.100 -0.114 0.000 0.641 218 G HN 0.488 nan 8.290 nan 0.000 0.530 219 G N -0.706 107.999 108.800 -0.159 0.000 2.547 219 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 219 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 219 G C -0.266 174.438 174.900 -0.327 0.000 1.211 219 G CA -0.808 44.159 45.100 -0.221 0.000 0.950 219 G HN 0.270 nan 8.290 nan 0.000 0.504 220 F N -0.690 119.315 119.950 0.092 0.000 2.440 220 F HA 0.583 5.110 4.527 -0.000 0.000 0.328 220 F C 0.731 176.531 175.800 -0.001 0.000 1.070 220 F CA -0.799 57.210 58.000 0.016 0.000 1.011 220 F CB 2.266 41.235 39.000 -0.053 0.000 1.226 220 F HN 0.473 nan 8.300 nan 0.000 0.491 221 A N 2.469 125.391 122.820 0.170 0.000 3.248 221 A HA 0.462 4.782 4.320 -0.000 0.000 0.315 221 A C -2.526 175.024 177.584 -0.058 0.000 0.974 221 A CA -1.273 50.798 52.037 0.057 0.000 0.939 221 A CB -0.967 18.074 19.000 0.067 0.000 1.061 221 A HN 0.417 nan 8.150 nan 0.000 0.481 222 P HA 0.051 nan 4.420 nan 0.000 0.272 222 P C -0.218 176.786 177.300 -0.493 0.000 1.240 222 P CA -0.288 62.512 63.100 -0.499 0.000 0.791 222 P CB 0.626 31.855 31.700 -0.786 0.000 0.978 223 N N 0.856 119.184 118.700 -0.621 0.000 3.193 223 N HA 0.108 4.848 4.740 -0.000 0.000 0.312 223 N C -0.500 174.890 175.510 -0.199 0.000 1.261 223 N CA -0.257 52.631 53.050 -0.270 0.000 1.208 223 N CB -1.203 37.250 38.487 -0.057 0.000 1.471 223 N HN 0.163 nan 8.380 nan 0.000 0.548 224 V N -0.798 118.976 119.914 -0.233 0.000 2.439 224 V HA 0.667 4.787 4.120 -0.000 0.000 0.282 224 V C 1.214 177.243 176.094 -0.108 0.000 1.039 224 V CA -0.567 61.647 62.300 -0.143 0.000 0.913 224 V CB 0.914 32.618 31.823 -0.198 0.000 0.983 224 V HN 0.201 nan 8.190 nan 0.000 0.460 225 A N 3.897 126.672 122.820 -0.075 0.000 1.935 225 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 225 A C 1.340 178.875 177.584 -0.081 0.000 1.178 225 A CA 1.318 53.313 52.037 -0.070 0.000 0.640 225 A CB -0.340 18.632 19.000 -0.046 0.000 0.825 225 A HN 1.264 nan 8.150 nan 0.000 0.447 226 T N -5.726 108.769 114.554 -0.098 0.000 2.907 226 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 226 T C 0.972 175.548 174.700 -0.207 0.000 1.066 226 T CA -0.040 61.998 62.100 -0.103 0.000 1.012 226 T CB 1.514 70.346 68.868 -0.059 0.000 1.184 226 T HN 0.498 nan 8.240 nan 0.000 0.522 227 A N 0.445 123.123 122.820 -0.236 0.000 1.933 227 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 227 A C 2.024 179.201 177.584 -0.678 0.000 1.175 227 A CA 1.779 53.520 52.037 -0.493 0.000 0.628 227 A CB -1.143 17.383 19.000 -0.789 0.000 0.814 227 A HN 0.913 nan 8.150 nan 0.000 0.444 228 E N 0.384 120.307 120.200 -0.462 0.000 2.085 228 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 228 E C 1.905 178.324 176.600 -0.301 0.000 0.994 228 E CA 1.681 57.884 56.400 -0.330 0.000 0.801 228 E CB -0.286 29.390 29.700 -0.040 0.000 0.743 228 E HN 0.770 nan 8.360 nan 0.000 0.453 229 E N 0.109 120.158 120.200 -0.251 0.000 2.106 229 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 229 E C 2.033 178.448 176.600 -0.309 0.000 0.984 229 E CA 0.867 57.146 56.400 -0.202 0.000 0.806 229 E CB -0.144 29.479 29.700 -0.130 0.000 0.750 229 E HN 0.282 nan 8.360 nan 0.000 0.458 230 A N 1.486 124.001 122.820 -0.509 0.000 1.841 230 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 230 A C 2.228 179.397 177.584 -0.691 0.000 1.195 230 A CA 1.026 52.634 52.037 -0.716 0.000 0.611 230 A CB -0.809 17.384 19.000 -1.345 0.000 0.835 230 A HN 0.123 nan 8.150 nan 0.000 0.443 231 L N -0.120 120.600 121.223 -0.838 0.000 2.081 231 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 231 L C 2.352 178.940 176.870 -0.471 0.000 1.080 231 L CA 1.828 56.210 54.840 -0.763 0.000 0.754 231 L CB -0.792 40.465 42.059 -1.337 0.000 0.893 231 L HN 0.533 nan 8.230 nan 0.000 0.433 232 N N -0.159 118.351 118.700 -0.317 0.000 2.120 232 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 232 N C 1.971 177.441 175.510 -0.067 0.000 1.024 232 N CA 0.806 53.806 53.050 -0.084 0.000 0.852 232 N CB -0.111 38.357 38.487 -0.032 0.000 1.003 232 N HN 0.260 nan 8.380 nan 0.000 0.424 233 L N 1.121 122.277 121.223 -0.111 0.000 2.042 233 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 233 L C 2.212 179.064 176.870 -0.030 0.000 1.076 233 L CA 1.003 55.807 54.840 -0.059 0.000 0.749 233 L CB -0.453 41.561 42.059 -0.075 0.000 0.893 233 L HN 0.232 nan 8.230 nan 0.000 0.432 234 L N -1.186 119.998 121.223 -0.065 0.000 2.017 234 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 234 L C 2.534 179.422 176.870 0.030 0.000 1.073 234 L CA 0.922 55.759 54.840 -0.005 0.000 0.745 234 L CB -0.697 41.356 42.059 -0.010 0.000 0.894 234 L HN 0.064 nan 8.230 nan 0.000 0.432 235 V N -0.029 119.904 119.914 0.031 0.000 2.407 235 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 235 V C 2.381 178.505 176.094 0.051 0.000 1.055 235 V CA 1.772 64.116 62.300 0.073 0.000 1.049 235 V CB -0.550 31.354 31.823 0.136 0.000 0.662 235 V HN 0.464 nan 8.190 nan 0.000 0.455 236 E N 0.357 120.582 120.200 0.041 0.000 2.072 236 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 236 E C 2.368 178.989 176.600 0.035 0.000 0.985 236 E CA 1.258 57.681 56.400 0.038 0.000 0.801 236 E CB -0.343 29.383 29.700 0.044 0.000 0.750 236 E HN 0.600 nan 8.360 nan 0.000 0.452 237 A N 1.351 124.210 122.820 0.066 0.000 1.877 237 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 237 A C 2.197 179.746 177.584 -0.058 0.000 1.186 237 A CA 1.101 53.190 52.037 0.086 0.000 0.620 237 A CB -0.623 18.473 19.000 0.159 0.000 0.822 237 A HN 0.130 nan 8.150 nan 0.000 0.443 238 I N -0.587 119.991 120.570 0.013 0.000 2.179 238 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 238 I C 2.590 178.695 176.117 -0.020 0.000 1.088 238 I CA 1.968 63.292 61.300 0.039 0.000 1.357 238 I CB -0.276 37.770 38.000 0.077 0.000 1.051 238 I HN 0.397 nan 8.210 nan 0.000 0.409 239 K N 1.309 121.686 120.400 -0.040 0.000 2.025 239 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 239 K C 2.220 178.732 176.600 -0.148 0.000 1.049 239 K CA 1.469 57.715 56.287 -0.068 0.000 0.933 239 K CB -0.122 32.360 32.500 -0.030 0.000 0.714 239 K HN 0.268 nan 8.250 nan 0.000 0.438 240 A N 0.891 123.589 122.820 -0.203 0.000 1.972 240 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 240 A C 2.222 179.533 177.584 -0.455 0.000 1.169 240 A CA 1.741 53.592 52.037 -0.311 0.000 0.635 240 A CB -0.633 18.168 19.000 -0.331 0.000 0.810 240 A HN 0.481 nan 8.150 nan 0.000 0.446 241 A N -1.946 120.578 122.820 -0.492 0.000 2.119 241 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 241 A C 1.903 179.206 177.584 -0.470 0.000 1.153 241 A CA 1.448 53.280 52.037 -0.342 0.000 0.692 241 A CB -0.792 18.175 19.000 -0.054 0.000 0.799 241 A HN 1.897 nan 8.150 nan 0.000 0.458 242 G N -2.925 105.607 108.800 -0.447 0.000 2.141 242 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.231 242 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.231 242 G C 0.137 174.625 174.900 -0.688 0.000 0.984 242 G CA 0.374 45.142 45.100 -0.553 0.000 0.660 242 G HN 0.511 nan 8.290 nan 0.000 0.525 243 Y N 0.880 121.091 120.300 -0.149 0.000 2.708 243 Y HA 0.405 4.955 4.550 -0.000 0.000 0.287 243 Y C 1.098 176.978 175.900 -0.032 0.000 1.145 243 Y CA -0.612 57.419 58.100 -0.115 0.000 1.249 243 Y CB 0.322 38.706 38.460 -0.126 0.000 1.152 243 Y HN 0.464 nan 8.280 nan 0.000 0.532 244 E N 0.840 121.058 120.200 0.030 0.000 2.406 244 E HA 0.239 4.589 4.350 -0.000 0.000 0.258 244 E C 1.214 177.854 176.600 0.067 0.000 1.043 244 E CA 1.109 57.535 56.400 0.043 0.000 0.929 244 E CB 0.018 29.718 29.700 0.001 0.000 0.969 244 E HN 0.724 nan 8.360 nan 0.000 0.462 245 G N 4.694 113.547 108.800 0.089 0.000 2.241 245 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 245 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 245 G C 0.889 175.861 174.900 0.120 0.000 0.998 245 G CA 0.504 45.660 45.100 0.093 0.000 0.621 245 G HN 0.603 nan 8.290 nan 0.000 0.519 246 K N -0.479 120.018 120.400 0.162 0.000 2.354 246 K HA 0.451 4.771 4.320 -0.000 0.000 0.194 246 K C 0.635 177.346 176.600 0.186 0.000 1.045 246 K CA 0.259 56.674 56.287 0.213 0.000 1.026 246 K CB 0.860 33.568 32.500 0.345 0.000 0.866 246 K HN 0.406 nan 8.250 nan 0.000 0.530 247 I N 2.225 122.890 120.570 0.159 0.000 2.389 247 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 247 I C -0.218 175.938 176.117 0.065 0.000 0.999 247 I CA -0.833 60.523 61.300 0.093 0.000 1.129 247 I CB 1.401 39.465 38.000 0.106 0.000 1.288 247 I HN -0.131 nan 8.210 nan 0.000 0.444 248 K N 6.096 126.499 120.400 0.006 0.000 2.267 248 K HA 0.691 5.011 4.320 -0.000 0.000 0.236 248 K C -0.461 176.156 176.600 0.028 0.000 1.030 248 K CA -0.760 55.544 56.287 0.029 0.000 0.930 248 K CB 1.920 34.427 32.500 0.012 0.000 1.182 248 K HN 0.438 nan 8.250 nan 0.000 0.474 249 I N 0.146 120.773 120.570 0.094 0.000 2.797 249 I HA 0.580 4.750 4.170 -0.000 0.000 0.307 249 I C -0.449 175.775 176.117 0.179 0.000 1.033 249 I CA -0.995 60.392 61.300 0.145 0.000 1.071 249 I CB 2.068 40.185 38.000 0.196 0.000 1.255 249 I HN 0.576 nan 8.210 nan 0.000 0.445 250 A N 3.842 126.794 122.820 0.220 0.000 2.606 250 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 250 A C -1.446 176.251 177.584 0.189 0.000 1.082 250 A CA -0.440 51.708 52.037 0.185 0.000 0.685 250 A CB 1.729 20.891 19.000 0.270 0.000 1.284 250 A HN 0.677 nan 8.150 nan 0.000 0.408 251 F N -0.514 119.392 119.950 -0.072 0.000 2.645 251 F HA 0.798 5.325 4.527 -0.000 0.000 0.310 251 F C -1.297 174.362 175.800 -0.235 0.000 1.102 251 F CA -0.889 56.942 58.000 -0.281 0.000 0.952 251 F CB 1.710 40.311 39.000 -0.665 0.000 1.326 251 F HN 0.414 nan 8.300 nan 0.000 0.456 252 D N 1.683 122.075 120.400 -0.012 0.000 2.461 252 D HA 0.519 5.159 4.640 -0.000 0.000 0.240 252 D C 0.547 176.891 176.300 0.073 0.000 1.094 252 D CA -0.143 53.837 54.000 -0.034 0.000 0.868 252 D CB 1.851 42.642 40.800 -0.015 0.000 1.062 252 D HN 0.843 nan 8.370 nan 0.000 0.530 253 A N 3.668 126.554 122.820 0.110 0.000 1.930 253 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 253 A C 1.546 179.229 177.584 0.165 0.000 1.175 253 A CA 1.229 53.394 52.037 0.213 0.000 0.627 253 A CB -0.571 18.548 19.000 0.198 0.000 0.815 253 A HN 1.445 nan 8.150 nan 0.000 0.443 254 A N -2.044 120.782 122.820 0.010 0.000 2.791 254 A HA -0.018 4.302 4.320 -0.000 0.000 0.292 254 A C 1.597 179.076 177.584 -0.174 0.000 1.487 254 A CA 1.243 53.258 52.037 -0.037 0.000 0.760 254 A CB -2.135 16.877 19.000 0.020 0.000 1.031 254 A HN 2.001 nan 8.150 nan 0.000 0.503 255 A N -0.403 122.223 122.820 -0.324 0.000 2.032 255 A HA -0.025 4.295 4.320 -0.000 0.000 0.221 255 A C 2.367 179.581 177.584 -0.616 0.000 1.165 255 A CA 2.396 53.929 52.037 -0.839 0.000 0.645 255 A CB -0.759 17.919 19.000 -0.536 0.000 0.807 255 A HN 1.476 nan 8.150 nan 0.000 0.453 256 S N -0.600 114.938 115.700 -0.270 0.000 2.400 256 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 256 S C 1.868 176.374 174.600 -0.157 0.000 1.025 256 S CA 1.573 59.690 58.200 -0.138 0.000 0.993 256 S CB -0.230 62.921 63.200 -0.081 0.000 0.808 256 S HN 0.727 nan 8.310 nan 0.000 0.478 257 E N 1.201 121.259 120.200 -0.237 0.000 2.204 257 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 257 E C 1.035 177.448 176.600 -0.313 0.000 0.989 257 E CA 0.833 57.105 56.400 -0.212 0.000 0.824 257 E CB -0.131 29.489 29.700 -0.132 0.000 0.756 257 E HN 0.766 nan 8.360 nan 0.000 0.477 258 F N -1.824 118.010 119.950 -0.194 0.000 2.735 258 F HA 0.343 4.870 4.527 -0.000 0.000 0.304 258 F C -0.338 175.496 175.800 0.057 0.000 1.119 258 F CA -1.219 56.634 58.000 -0.245 0.000 1.280 258 F CB -0.513 38.373 39.000 -0.190 0.000 0.994 258 F HN -0.215 nan 8.300 nan 0.000 0.520 259 Y N 3.025 123.220 120.300 -0.174 0.000 2.313 259 Y HA 0.488 5.038 4.550 -0.000 0.000 0.332 259 Y C -0.240 175.541 175.900 -0.199 0.000 1.071 259 Y CA -1.318 56.618 58.100 -0.274 0.000 1.169 259 Y CB 0.865 39.123 38.460 -0.335 0.000 1.192 259 Y HN -0.071 nan 8.280 nan 0.000 0.487 260 K N 7.011 126.966 120.400 -0.742 0.000 2.300 260 K HA 0.080 4.400 4.320 -0.000 0.000 0.264 260 K C 0.796 176.829 176.600 -0.945 0.000 1.083 260 K CA -0.168 55.760 56.287 -0.598 0.000 0.958 260 K CB 1.245 33.539 32.500 -0.343 0.000 1.318 260 K HN 0.963 nan 8.250 nan 0.000 0.448 261 Q N 1.994 121.343 119.800 -0.752 0.000 2.082 261 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 261 Q C 0.510 176.334 176.000 -0.294 0.000 1.002 261 Q CA 2.118 57.626 55.803 -0.492 0.000 0.868 261 Q CB 0.341 28.989 28.738 -0.150 0.000 0.931 261 Q HN 0.466 nan 8.270 nan 0.000 0.414 262 D N -0.206 120.065 120.400 -0.216 0.000 2.077 262 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 262 D C 1.514 177.738 176.300 -0.128 0.000 0.986 262 D CA 1.200 55.123 54.000 -0.128 0.000 0.829 262 D CB -0.305 40.438 40.800 -0.095 0.000 0.983 262 D HN 0.397 nan 8.370 nan 0.000 0.453 263 E N 0.762 120.866 120.200 -0.160 0.000 2.478 263 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 263 E C -0.387 176.136 176.600 -0.129 0.000 1.046 263 E CA 0.114 56.442 56.400 -0.121 0.000 0.870 263 E CB 0.004 29.635 29.700 -0.115 0.000 0.818 263 E HN 0.092 nan 8.360 nan 0.000 0.527 264 K N 0.964 121.225 120.400 -0.232 0.000 3.393 264 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 264 K C -0.948 175.575 176.600 -0.128 0.000 1.004 264 K CA 0.577 56.754 56.287 -0.183 0.000 0.764 264 K CB -0.708 31.813 32.500 0.034 0.000 1.373 264 K HN 0.005 nan 8.250 nan 0.000 0.458 265 K N 0.588 120.806 120.400 -0.303 0.000 2.395 265 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 265 K C -0.787 175.711 176.600 -0.169 0.000 0.973 265 K CA -0.704 55.524 56.287 -0.098 0.000 0.828 265 K CB 1.069 33.556 32.500 -0.022 0.000 1.272 265 K HN 0.076 nan 8.250 nan 0.000 0.439 266 Y N 0.701 121.167 120.300 0.276 0.000 2.328 266 Y HA 0.210 4.760 4.550 -0.000 0.000 0.333 266 Y C -0.387 175.742 175.900 0.383 0.000 0.958 266 Y CA -0.789 57.570 58.100 0.433 0.000 1.167 266 Y CB 1.389 40.157 38.460 0.513 0.000 1.151 266 Y HN 0.335 nan 8.280 nan 0.000 0.470 267 D N 4.671 125.385 120.400 0.525 0.000 2.456 267 D HA 0.214 4.854 4.640 -0.000 0.000 0.219 267 D C 0.875 177.320 176.300 0.241 0.000 1.126 267 D CA 0.034 54.283 54.000 0.416 0.000 0.890 267 D CB 1.078 42.119 40.800 0.402 0.000 1.025 267 D HN 0.620 nan 8.370 nan 0.000 0.511 268 L N 1.358 122.609 121.223 0.047 0.000 2.456 268 L HA -0.118 4.221 4.340 -0.000 0.000 0.224 268 L C 1.180 178.014 176.870 -0.059 0.000 1.148 268 L CA 0.906 55.652 54.840 -0.157 0.000 0.825 268 L CB -0.082 41.899 42.059 -0.130 0.000 0.937 268 L HN 0.262 nan 8.230 nan 0.000 0.450 269 D N -2.175 118.249 120.400 0.040 0.000 2.501 269 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 269 D C 1.530 177.868 176.300 0.064 0.000 1.198 269 D CA -0.462 53.544 54.000 0.011 0.000 0.830 269 D CB -0.478 40.327 40.800 0.009 0.000 1.014 269 D HN 0.455 nan 8.370 nan 0.000 0.496 270 Y N 1.089 121.424 120.300 0.057 0.000 2.384 270 Y HA -0.015 4.534 4.550 -0.000 0.000 0.289 270 Y C 1.357 177.294 175.900 0.063 0.000 1.152 270 Y CA 0.977 59.131 58.100 0.090 0.000 1.258 270 Y CB -0.183 38.362 38.460 0.142 0.000 0.979 270 Y HN -0.127 nan 8.280 nan 0.000 0.549 271 K N -0.161 119.920 120.400 -0.532 0.000 2.361 271 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 271 K C 0.153 176.650 176.600 -0.171 0.000 1.032 271 K CA 0.183 56.222 56.287 -0.413 0.000 1.048 271 K CB 0.104 32.289 32.500 -0.524 0.000 0.842 271 K HN 0.171 nan 8.250 nan 0.000 0.526 272 C N 2.245 121.476 119.300 -0.114 0.000 2.644 272 C HA 0.127 4.587 4.460 -0.000 0.000 0.417 272 C C 1.718 176.696 174.990 -0.019 0.000 1.304 272 C CA -0.465 58.520 59.018 -0.056 0.000 2.035 272 C CB 0.564 28.279 27.740 -0.041 0.000 2.673 272 C HN 0.433 nan 8.230 nan 0.000 0.602 273 K N 0.866 121.258 120.400 -0.014 0.000 2.062 273 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 273 K C 0.932 177.538 176.600 0.011 0.000 1.051 273 K CA 1.156 57.443 56.287 0.001 0.000 0.941 273 K CB -0.202 32.297 32.500 -0.002 0.000 0.719 273 K HN 0.872 nan 8.250 nan 0.000 0.440 274 T N 0.796 115.355 114.554 0.007 0.000 2.733 274 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 274 T C -0.407 174.305 174.700 0.021 0.000 0.956 274 T CA -0.873 61.236 62.100 0.014 0.000 0.987 274 T CB 1.208 70.079 68.868 0.006 0.000 0.920 274 T HN -0.089 nan 8.240 nan 0.000 0.470 275 K N 2.999 123.425 120.400 0.045 0.000 2.144 275 K HA 0.364 4.684 4.320 -0.000 0.000 0.270 275 K C -0.178 176.450 176.600 0.046 0.000 1.005 275 K CA -0.841 55.492 56.287 0.077 0.000 0.932 275 K CB 0.669 33.260 32.500 0.152 0.000 1.021 275 K HN 0.554 nan 8.250 nan 0.000 0.462 276 N N 1.111 119.796 118.700 -0.025 0.000 2.442 276 N HA 0.215 4.955 4.740 -0.000 0.000 0.274 276 N C 0.081 175.396 175.510 -0.325 0.000 1.002 276 N CA -0.301 52.683 53.050 -0.109 0.000 0.910 276 N CB 1.677 40.098 38.487 -0.109 0.000 1.244 276 N HN 0.618 nan 8.380 nan 0.000 0.492 277 A N 2.399 125.132 122.820 -0.146 0.000 1.978 277 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 277 A C 1.817 179.280 177.584 -0.203 0.000 1.170 277 A CA 1.580 53.553 52.037 -0.107 0.000 0.636 277 A CB -0.423 18.622 19.000 0.075 0.000 0.810 277 A HN 0.649 nan 8.150 nan 0.000 0.448 278 S N -0.466 115.139 115.700 -0.158 0.000 2.500 278 S HA -0.059 4.410 4.470 -0.000 0.000 0.239 278 S C 1.355 175.868 174.600 -0.145 0.000 0.989 278 S CA 1.190 59.325 58.200 -0.109 0.000 0.951 278 S CB -0.094 63.064 63.200 -0.070 0.000 0.759 278 S HN 0.640 nan 8.310 nan 0.000 0.523 279 K N 0.574 120.805 120.400 -0.281 0.000 2.399 279 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 279 K C -0.773 175.729 176.600 -0.163 0.000 1.023 279 K CA -0.018 56.141 56.287 -0.213 0.000 1.127 279 K CB 0.376 32.773 32.500 -0.172 0.000 0.856 279 K HN 0.478 nan 8.250 nan 0.000 0.514 280 H N 1.099 120.200 119.070 0.052 0.000 2.746 280 H HA 0.248 4.804 4.556 -0.000 0.000 0.269 280 H C -0.516 174.864 175.328 0.087 0.000 1.248 280 H CA -0.476 55.618 56.048 0.077 0.000 1.258 280 H CB 0.350 30.143 29.762 0.052 0.000 1.441 280 H HN -0.116 nan 8.280 nan 0.000 0.508 281 L N 2.340 123.696 121.223 0.222 0.000 2.343 281 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 281 L C 0.922 177.960 176.870 0.280 0.000 1.056 281 L CA -0.963 53.990 54.840 0.189 0.000 0.804 281 L CB 1.505 43.636 42.059 0.120 0.000 1.203 281 L HN 0.575 nan 8.230 nan 0.000 0.440 282 T N -1.504 113.174 114.554 0.207 0.000 2.816 282 T HA 0.211 4.561 4.350 -0.000 0.000 0.282 282 T C 1.302 176.176 174.700 0.291 0.000 0.993 282 T CA -0.128 62.111 62.100 0.232 0.000 0.994 282 T CB 1.390 70.337 68.868 0.131 0.000 1.025 282 T HN 0.700 nan 8.240 nan 0.000 0.529 283 G N -0.435 108.548 108.800 0.304 0.000 2.446 283 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 283 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 283 G C 1.256 176.153 174.900 -0.005 0.000 1.168 283 G CA 0.943 46.128 45.100 0.143 0.000 0.771 283 G HN 0.939 nan 8.290 nan 0.000 0.551 284 E N -0.054 120.150 120.200 0.006 0.000 2.160 284 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 284 E C 2.330 178.942 176.600 0.020 0.000 0.991 284 E CA 1.299 57.703 56.400 0.007 0.000 0.810 284 E CB -0.025 29.686 29.700 0.020 0.000 0.742 284 E HN 0.310 nan 8.360 nan 0.000 0.466 285 K N 0.181 120.597 120.400 0.026 0.000 2.137 285 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 285 K C 1.939 178.491 176.600 -0.080 0.000 1.052 285 K CA 0.369 56.650 56.287 -0.009 0.000 0.961 285 K CB -0.308 32.199 32.500 0.012 0.000 0.741 285 K HN 0.117 nan 8.250 nan 0.000 0.452 286 L N 1.561 122.744 121.223 -0.067 0.000 2.083 286 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 286 L C 2.003 178.609 176.870 -0.440 0.000 1.083 286 L CA 1.883 56.558 54.840 -0.276 0.000 0.752 286 L CB -0.612 41.330 42.059 -0.195 0.000 0.899 286 L HN 0.173 nan 8.230 nan 0.000 0.433 287 K N -0.200 120.160 120.400 -0.065 0.000 2.020 287 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 287 K C 1.907 178.513 176.600 0.010 0.000 1.050 287 K CA 2.193 58.533 56.287 0.089 0.000 0.929 287 K CB -0.236 32.392 32.500 0.214 0.000 0.714 287 K HN 0.534 nan 8.250 nan 0.000 0.443 288 E N 0.108 120.284 120.200 -0.039 0.000 2.160 288 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 288 E C 2.001 178.494 176.600 -0.178 0.000 0.991 288 E CA 1.309 57.678 56.400 -0.051 0.000 0.810 288 E CB 0.021 29.695 29.700 -0.043 0.000 0.742 288 E HN 0.148 nan 8.360 nan 0.000 0.466 289 V N 0.682 120.369 119.914 -0.378 0.000 2.307 289 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 289 V C 1.880 177.452 176.094 -0.869 0.000 1.045 289 V CA 1.710 63.612 62.300 -0.664 0.000 1.024 289 V CB -0.617 30.710 31.823 -0.826 0.000 0.651 289 V HN 0.233 nan 8.190 nan 0.000 0.449 290 Y N 0.952 120.913 120.300 -0.565 0.000 2.181 290 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 290 Y C 2.548 178.476 175.900 0.046 0.000 1.146 290 Y CA 1.230 59.161 58.100 -0.282 0.000 1.164 290 Y CB -0.787 37.570 38.460 -0.172 0.000 0.982 290 Y HN 0.346 nan 8.280 nan 0.000 0.515 291 E N -0.577 119.770 120.200 0.245 0.000 2.265 291 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 291 E C 2.438 179.124 176.600 0.145 0.000 0.996 291 E CA 0.776 57.318 56.400 0.236 0.000 0.832 291 E CB -0.389 29.428 29.700 0.194 0.000 0.756 291 E HN 0.584 nan 8.360 nan 0.000 0.491 292 G N 0.714 109.530 108.800 0.026 0.000 2.394 292 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 292 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 292 G C 0.964 175.998 174.900 0.223 0.000 1.165 292 G CA 0.196 45.318 45.100 0.036 0.000 0.784 292 G HN 0.213 nan 8.290 nan 0.000 0.535 293 W N 0.842 122.290 121.300 0.247 0.000 2.436 293 W HA 0.208 4.868 4.660 -0.000 0.000 0.284 293 W C 2.372 179.107 176.519 0.360 0.000 1.225 293 W CA -0.047 57.516 57.345 0.363 0.000 1.271 293 W CB -1.106 28.598 29.460 0.407 0.000 1.114 293 W HN 0.160 nan 8.180 nan 0.000 0.559 294 L N 0.483 122.019 121.223 0.521 0.000 2.083 294 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 294 L C 2.303 179.327 176.870 0.258 0.000 1.083 294 L CA 1.469 56.537 54.840 0.380 0.000 0.752 294 L CB -0.752 41.490 42.059 0.305 0.000 0.899 294 L HN -0.089 nan 8.230 nan 0.000 0.433 295 K N -0.267 120.254 120.400 0.200 0.000 2.366 295 K HA -0.124 4.196 4.320 -0.000 0.000 0.198 295 K C 2.010 178.651 176.600 0.068 0.000 1.044 295 K CA 0.594 56.952 56.287 0.118 0.000 0.973 295 K CB 0.157 32.708 32.500 0.086 0.000 0.767 295 K HN 0.197 nan 8.250 nan 0.000 0.475 296 K N -0.189 120.241 120.400 0.050 0.000 2.276 296 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 296 K C -0.305 176.085 176.600 -0.351 0.000 1.052 296 K CA 0.405 56.578 56.287 -0.189 0.000 0.984 296 K CB 0.455 32.768 32.500 -0.312 0.000 0.836 296 K HN -0.093 nan 8.250 nan 0.000 0.490 297 Y N 0.320 120.724 120.300 0.174 0.000 2.562 297 Y HA 0.316 4.866 4.550 -0.000 0.000 0.343 297 Y C -2.191 173.804 175.900 0.158 0.000 1.025 297 Y CA -2.833 55.356 58.100 0.148 0.000 1.082 297 Y CB 1.277 39.826 38.460 0.149 0.000 1.264 297 Y HN -0.034 nan 8.280 nan 0.000 0.478 298 P HA 0.183 nan 4.420 nan 0.000 0.218 298 P C -0.546 176.890 177.300 0.228 0.000 1.793 298 P CA 0.482 63.713 63.100 0.218 0.000 0.941 298 P CB -0.550 31.252 31.700 0.170 0.000 1.919 299 I N 2.035 122.774 120.570 0.281 0.000 2.416 299 I HA 0.145 4.315 4.170 -0.000 0.000 0.288 299 I C 1.963 178.207 176.117 0.212 0.000 1.051 299 I CA -0.342 61.124 61.300 0.278 0.000 1.375 299 I CB 1.103 39.341 38.000 0.398 0.000 1.407 299 I HN 0.099 nan 8.210 nan 0.000 0.516 300 I N 1.590 122.271 120.570 0.185 0.000 4.139 300 I HA 0.326 4.496 4.170 -0.000 0.000 0.335 300 I C 0.487 176.729 176.117 0.209 0.000 1.327 300 I CA 0.093 61.519 61.300 0.210 0.000 1.112 300 I CB 0.728 38.884 38.000 0.260 0.000 1.058 300 I HN 0.459 nan 8.210 nan 0.000 0.396 301 S N 0.494 116.264 115.700 0.117 0.000 2.533 301 S HA 0.712 5.181 4.470 -0.000 0.000 0.271 301 S C -1.216 173.239 174.600 -0.241 0.000 1.143 301 S CA -0.401 57.803 58.200 0.007 0.000 0.891 301 S CB 2.294 65.549 63.200 0.092 0.000 1.105 301 S HN 0.039 nan 8.310 nan 0.000 0.468 302 V N 3.811 123.516 119.914 -0.348 0.000 2.577 302 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 302 V C -0.291 175.525 176.094 -0.464 0.000 1.042 302 V CA -0.650 61.237 62.300 -0.689 0.000 0.872 302 V CB 1.616 33.021 31.823 -0.697 0.000 0.998 302 V HN 0.907 nan 8.190 nan 0.000 0.423 303 E N 2.965 122.885 120.200 -0.467 0.000 2.191 303 E HA 0.333 4.683 4.350 -0.000 0.000 0.274 303 E C -0.713 175.737 176.600 -0.251 0.000 0.948 303 E CA -0.588 55.648 56.400 -0.273 0.000 0.802 303 E CB 1.090 30.668 29.700 -0.202 0.000 1.137 303 E HN 0.730 nan 8.360 nan 0.000 0.397 304 D N 4.215 124.537 120.400 -0.130 0.000 2.810 304 D HA -0.149 4.490 4.640 -0.000 0.000 0.224 304 D C -1.776 174.317 176.300 -0.345 0.000 1.222 304 D CA 0.355 54.305 54.000 -0.083 0.000 0.698 304 D CB -0.359 40.411 40.800 -0.049 0.000 0.961 304 D HN 0.444 nan 8.370 nan 0.000 0.403 305 P HA -0.089 nan 4.420 nan 0.000 0.223 305 P C 0.301 176.709 177.300 -1.488 0.000 1.151 305 P CA 1.022 63.353 63.100 -1.282 0.000 0.787 305 P CB 0.289 30.862 31.700 -1.879 0.000 0.788 306 F N -1.185 118.379 119.950 -0.643 0.000 2.706 306 F HA 0.377 4.904 4.527 -0.000 0.000 0.328 306 F C 0.518 176.273 175.800 -0.075 0.000 1.123 306 F CA -1.470 56.260 58.000 -0.449 0.000 0.978 306 F CB -0.327 38.375 39.000 -0.495 0.000 1.404 306 F HN -0.373 nan 8.300 nan 0.000 0.497 307 D N 0.676 121.176 120.400 0.167 0.000 2.419 307 D HA 0.014 4.654 4.640 -0.000 0.000 0.236 307 D C 1.079 177.359 176.300 -0.033 0.000 1.165 307 D CA 0.322 54.264 54.000 -0.098 0.000 0.882 307 D CB 0.835 41.245 40.800 -0.651 0.000 1.201 307 D HN 0.637 nan 8.370 nan 0.000 0.443 308 Q N 1.107 120.838 119.800 -0.113 0.000 2.364 308 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 308 Q C -0.074 175.710 176.000 -0.360 0.000 0.977 308 Q CA 1.239 56.901 55.803 -0.234 0.000 0.885 308 Q CB 0.145 28.765 28.738 -0.197 0.000 0.941 308 Q HN 0.401 nan 8.270 nan 0.000 0.464 309 D N 0.477 120.753 120.400 -0.206 0.000 2.538 309 D HA 0.061 4.701 4.640 -0.000 0.000 0.231 309 D C -0.713 175.587 176.300 0.000 0.000 1.229 309 D CA 0.045 53.999 54.000 -0.077 0.000 0.828 309 D CB 0.428 41.280 40.800 0.085 0.000 1.035 309 D HN 0.172 nan 8.370 nan 0.000 0.495 310 D N 0.033 120.368 120.400 -0.109 0.000 2.772 310 D HA 0.081 4.721 4.640 -0.000 0.000 0.273 310 D C 0.848 177.203 176.300 0.092 0.000 1.233 310 D CA -0.583 53.434 54.000 0.028 0.000 0.984 310 D CB -0.454 40.344 40.800 -0.003 0.000 1.000 310 D HN -0.068 nan 8.370 nan 0.000 0.514 311 F N 1.097 121.078 119.950 0.052 0.000 2.216 311 F HA -0.105 4.421 4.527 -0.000 0.000 0.300 311 F C 2.485 178.339 175.800 0.090 0.000 1.085 311 F CA 0.912 58.945 58.000 0.054 0.000 1.326 311 F CB -0.215 38.784 39.000 -0.001 0.000 1.027 311 F HN 0.359 nan 8.300 nan 0.000 0.497 312 A N -0.149 122.799 122.820 0.212 0.000 1.851 312 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 312 A C 2.407 179.989 177.584 -0.002 0.000 1.195 312 A CA 2.343 54.441 52.037 0.101 0.000 0.622 312 A CB -1.226 17.816 19.000 0.069 0.000 0.831 312 A HN 0.311 nan 8.150 nan 0.000 0.444 313 S N -0.773 114.826 115.700 -0.169 0.000 2.353 313 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 313 S C 1.657 175.964 174.600 -0.490 0.000 1.035 313 S CA 1.602 59.427 58.200 -0.626 0.000 1.025 313 S CB -0.660 61.707 63.200 -1.389 0.000 0.902 313 S HN 0.496 nan 8.310 nan 0.000 0.440 314 F N 2.208 121.992 119.950 -0.276 0.000 2.063 314 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 314 F C 2.870 178.735 175.800 0.109 0.000 1.109 314 F CA 1.616 59.669 58.000 0.089 0.000 1.212 314 F CB -0.760 38.258 39.000 0.029 0.000 0.973 314 F HN 0.117 nan 8.300 nan 0.000 0.480 315 S N -0.127 115.732 115.700 0.264 0.000 2.359 315 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 315 S C 2.299 176.974 174.600 0.125 0.000 1.035 315 S CA 1.174 59.482 58.200 0.181 0.000 1.018 315 S CB -0.881 62.412 63.200 0.156 0.000 0.876 315 S HN 0.422 nan 8.310 nan 0.000 0.448 316 A N 0.916 123.792 122.820 0.093 0.000 1.902 316 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 316 A C 1.934 179.605 177.584 0.145 0.000 1.181 316 A CA 1.495 53.581 52.037 0.082 0.000 0.623 316 A CB -0.834 18.188 19.000 0.037 0.000 0.818 316 A HN 0.485 nan 8.150 nan 0.000 0.443 317 F N 1.362 121.330 119.950 0.030 0.000 2.146 317 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 317 F C 2.428 178.264 175.800 0.059 0.000 1.096 317 F CA 2.182 60.240 58.000 0.096 0.000 1.275 317 F CB -0.770 38.381 39.000 0.252 0.000 1.008 317 F HN 0.195 nan 8.300 nan 0.000 0.480 318 T N 0.514 115.063 114.554 -0.008 0.000 2.821 318 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 318 T C 2.027 176.666 174.700 -0.103 0.000 1.046 318 T CA 1.586 63.608 62.100 -0.130 0.000 1.139 318 T CB -0.293 68.573 68.868 -0.003 0.000 0.871 318 T HN 0.243 nan 8.240 nan 0.000 0.454 319 K N 0.765 121.152 120.400 -0.022 0.000 2.026 319 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 319 K C 1.674 178.252 176.600 -0.038 0.000 1.048 319 K CA 1.766 58.047 56.287 -0.011 0.000 0.929 319 K CB -0.065 32.449 32.500 0.023 0.000 0.713 319 K HN 0.177 nan 8.250 nan 0.000 0.439 320 D N -0.221 120.152 120.400 -0.044 0.000 2.123 320 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 320 D C 1.775 178.014 176.300 -0.102 0.000 0.976 320 D CA 1.075 55.049 54.000 -0.043 0.000 0.831 320 D CB 0.164 40.970 40.800 0.011 0.000 0.974 320 D HN 0.085 nan 8.370 nan 0.000 0.469 321 V N 0.044 119.817 119.914 -0.235 0.000 3.621 321 V HA 0.172 4.292 4.120 -0.000 0.000 0.263 321 V C 2.355 178.307 176.094 -0.237 0.000 1.272 321 V CA 0.744 62.880 62.300 -0.274 0.000 1.080 321 V CB 0.139 31.646 31.823 -0.526 0.000 0.816 321 V HN 0.153 nan 8.190 nan 0.000 0.451 322 G N 0.952 109.614 108.800 -0.231 0.000 2.663 322 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.222 322 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.222 322 G C 1.340 176.177 174.900 -0.105 0.000 1.146 322 G CA 1.652 46.653 45.100 -0.166 0.000 0.764 322 G HN 0.577 nan 8.290 nan 0.000 0.608 323 E N -0.216 119.937 120.200 -0.077 0.000 2.017 323 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 323 E C 2.351 178.926 176.600 -0.042 0.000 0.997 323 E CA 1.216 57.585 56.400 -0.051 0.000 0.804 323 E CB -0.127 29.549 29.700 -0.040 0.000 0.757 323 E HN 0.443 nan 8.360 nan 0.000 0.448 324 K N 0.214 120.591 120.400 -0.039 0.000 2.379 324 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 324 K C -0.298 176.296 176.600 -0.009 0.000 1.031 324 K CA 0.533 56.811 56.287 -0.014 0.000 1.037 324 K CB 0.580 33.082 32.500 0.004 0.000 0.824 324 K HN -0.033 nan 8.250 nan 0.000 0.516 325 T N 0.066 114.590 114.554 -0.050 0.000 2.893 325 T HA 0.163 4.513 4.350 -0.000 0.000 0.291 325 T C -1.318 173.325 174.700 -0.096 0.000 1.028 325 T CA -0.642 61.428 62.100 -0.049 0.000 0.995 325 T CB 2.262 71.081 68.868 -0.082 0.000 1.051 325 T HN 0.043 nan 8.240 nan 0.000 0.470 326 Q N 1.502 121.267 119.800 -0.058 0.000 2.243 326 Q HA 0.578 4.917 4.340 -0.000 0.000 0.252 326 Q C -1.432 174.480 176.000 -0.147 0.000 0.909 326 Q CA -0.549 55.194 55.803 -0.101 0.000 0.922 326 Q CB 0.869 29.594 28.738 -0.021 0.000 1.215 326 Q HN 0.451 nan 8.270 nan 0.000 0.427 327 V N 6.507 126.308 119.914 -0.188 0.000 2.325 327 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 327 V C -0.160 175.832 176.094 -0.171 0.000 1.016 327 V CA -0.513 61.699 62.300 -0.146 0.000 0.818 327 V CB 0.943 32.704 31.823 -0.103 0.000 1.019 327 V HN 0.747 nan 8.190 nan 0.000 0.434 328 I N 3.485 123.961 120.570 -0.157 0.000 2.428 328 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 328 I C 1.008 177.086 176.117 -0.066 0.000 1.019 328 I CA 0.043 61.250 61.300 -0.156 0.000 1.351 328 I CB 1.333 39.228 38.000 -0.174 0.000 1.412 328 I HN 0.651 nan 8.210 nan 0.000 0.513 329 G N 3.439 112.181 108.800 -0.096 0.000 2.468 329 G HA2 0.287 4.247 3.960 -0.000 0.000 0.315 329 G HA3 0.287 4.247 3.960 -0.000 0.000 0.315 329 G C -0.419 174.427 174.900 -0.091 0.000 1.203 329 G CA -0.231 44.814 45.100 -0.092 0.000 0.962 329 G HN 0.663 nan 8.290 nan 0.000 0.476 330 D N 1.566 121.913 120.400 -0.088 0.000 3.094 330 D HA -0.016 4.624 4.640 -0.000 0.000 0.267 330 D C 1.493 177.727 176.300 -0.110 0.000 1.542 330 D CA 0.243 54.192 54.000 -0.085 0.000 1.157 330 D CB 0.405 41.163 40.800 -0.072 0.000 1.098 330 D HN 0.182 nan 8.370 nan 0.000 0.340 331 D N 0.601 120.936 120.400 -0.108 0.000 2.178 331 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 331 D C 2.041 178.199 176.300 -0.236 0.000 0.980 331 D CA 0.399 54.321 54.000 -0.129 0.000 0.842 331 D CB -0.171 40.573 40.800 -0.093 0.000 0.948 331 D HN 0.338 nan 8.370 nan 0.000 0.472 332 I N -0.064 120.321 120.570 -0.309 0.000 2.493 332 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 332 I C 1.609 177.460 176.117 -0.442 0.000 1.160 332 I CA 0.889 61.880 61.300 -0.514 0.000 1.445 332 I CB 0.235 37.720 38.000 -0.859 0.000 1.086 332 I HN -0.054 nan 8.210 nan 0.000 0.433 333 L N -0.789 120.264 121.223 -0.283 0.000 2.388 333 L HA 0.131 4.471 4.340 -0.000 0.000 0.209 333 L C 1.320 178.099 176.870 -0.152 0.000 1.061 333 L CA -0.044 54.693 54.840 -0.172 0.000 0.834 333 L CB 0.184 42.217 42.059 -0.044 0.000 1.029 333 L HN -0.159 nan 8.230 nan 0.000 0.473 334 V N 1.287 121.122 119.914 -0.131 0.000 4.935 334 V HA -0.296 3.824 4.120 -0.000 0.000 0.273 334 V C 0.615 176.690 176.094 -0.032 0.000 0.517 334 V CA 1.121 63.373 62.300 -0.079 0.000 0.745 334 V CB -2.807 28.965 31.823 -0.085 0.000 0.647 334 V HN 0.768 nan 8.190 nan 0.000 1.220 335 T N 0.245 114.787 114.554 -0.020 0.000 3.639 335 T HA -0.254 4.096 4.350 -0.000 0.000 0.386 335 T C 0.142 174.854 174.700 0.020 0.000 0.764 335 T CA 1.375 63.479 62.100 0.008 0.000 1.954 335 T CB -1.020 67.856 68.868 0.013 0.000 1.755 335 T HN 0.945 nan 8.240 nan 0.000 0.715 336 N N 0.853 119.562 118.700 0.016 0.000 2.399 336 N HA 0.295 5.034 4.740 -0.000 0.000 0.284 336 N C 1.080 176.625 175.510 0.057 0.000 1.025 336 N CA -0.938 52.141 53.050 0.049 0.000 0.885 336 N CB 0.825 39.344 38.487 0.054 0.000 1.339 336 N HN -0.029 nan 8.380 nan 0.000 0.487 337 I N 3.398 124.005 120.570 0.062 0.000 2.087 337 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 337 I C 2.164 178.320 176.117 0.065 0.000 1.054 337 I CA 1.314 62.638 61.300 0.040 0.000 1.311 337 I CB -0.922 37.099 38.000 0.035 0.000 1.024 337 I HN 0.611 nan 8.210 nan 0.000 0.402 338 L N -0.123 121.181 121.223 0.136 0.000 2.042 338 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 338 L C 2.848 179.879 176.870 0.270 0.000 1.076 338 L CA 1.290 56.252 54.840 0.204 0.000 0.749 338 L CB -0.653 41.581 42.059 0.292 0.000 0.893 338 L HN 0.241 nan 8.230 nan 0.000 0.432 339 R N 0.180 120.822 120.500 0.236 0.000 2.081 339 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 339 R C 2.149 178.503 176.300 0.090 0.000 1.131 339 R CA 1.436 57.585 56.100 0.082 0.000 0.960 339 R CB -0.730 29.487 30.300 -0.139 0.000 0.856 339 R HN 0.433 nan 8.270 nan 0.000 0.436 340 I N 0.866 121.466 120.570 0.049 0.000 2.202 340 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 340 I C 2.107 178.190 176.117 -0.057 0.000 1.091 340 I CA 1.327 62.623 61.300 -0.008 0.000 1.368 340 I CB -0.391 37.550 38.000 -0.099 0.000 1.058 340 I HN 0.195 nan 8.210 nan 0.000 0.410 341 E N 0.868 121.043 120.200 -0.042 0.000 2.118 341 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 341 E C 2.135 178.729 176.600 -0.010 0.000 0.992 341 E CA 1.252 57.620 56.400 -0.054 0.000 0.804 341 E CB -0.114 29.567 29.700 -0.032 0.000 0.741 341 E HN 0.388 nan 8.360 nan 0.000 0.458 342 K N 0.727 121.151 120.400 0.040 0.000 2.057 342 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 342 K C 2.165 178.797 176.600 0.054 0.000 1.050 342 K CA 1.005 57.291 56.287 -0.000 0.000 0.935 342 K CB -0.061 32.420 32.500 -0.031 0.000 0.715 342 K HN 0.076 nan 8.250 nan 0.000 0.439 343 A N 1.486 124.430 122.820 0.205 0.000 1.902 343 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 343 A C 2.115 179.902 177.584 0.338 0.000 1.181 343 A CA 1.326 53.587 52.037 0.373 0.000 0.623 343 A CB -0.662 18.622 19.000 0.474 0.000 0.818 343 A HN 0.313 nan 8.150 nan 0.000 0.443 344 L N -0.719 120.605 121.223 0.169 0.000 2.012 344 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 344 L C 2.661 179.591 176.870 0.101 0.000 1.073 344 L CA 2.053 56.949 54.840 0.094 0.000 0.748 344 L CB -0.440 41.514 42.059 -0.174 0.000 0.891 344 L HN 0.455 nan 8.230 nan 0.000 0.431 345 K N -0.024 120.405 120.400 0.047 0.000 2.147 345 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 345 K C 0.960 177.594 176.600 0.057 0.000 1.049 345 K CA 1.713 58.018 56.287 0.030 0.000 0.936 345 K CB 0.097 32.592 32.500 -0.008 0.000 0.722 345 K HN 0.259 nan 8.250 nan 0.000 0.446 346 D N 0.306 120.760 120.400 0.090 0.000 2.349 346 D HA 0.043 4.682 4.640 -0.000 0.000 0.214 346 D C -0.473 175.930 176.300 0.171 0.000 1.063 346 D CA 0.204 54.273 54.000 0.114 0.000 0.847 346 D CB 0.385 41.255 40.800 0.116 0.000 0.933 346 D HN 0.102 nan 8.370 nan 0.000 0.513 347 K N -0.067 120.457 120.400 0.206 0.000 3.071 347 K HA -0.266 4.054 4.320 -0.000 0.000 0.262 347 K C 1.055 177.780 176.600 0.210 0.000 0.977 347 K CA 0.290 56.710 56.287 0.223 0.000 0.721 347 K CB -1.223 31.368 32.500 0.151 0.000 1.293 347 K HN 0.224 nan 8.250 nan 0.000 0.475 348 A N -0.186 122.791 122.820 0.261 0.000 1.902 348 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 348 A C 1.285 178.988 177.584 0.198 0.000 1.181 348 A CA 1.501 53.683 52.037 0.242 0.000 0.623 348 A CB -0.327 18.783 19.000 0.183 0.000 0.818 348 A HN 0.805 nan 8.150 nan 0.000 0.443 349 C N -3.898 115.399 119.300 -0.005 0.000 3.335 349 C HA 0.765 5.225 4.460 -0.000 0.000 0.356 349 C C -0.108 174.423 174.990 -0.765 0.000 1.570 349 C CA -0.214 58.656 59.018 -0.247 0.000 1.271 349 C CB 1.267 28.849 27.740 -0.264 0.000 1.873 349 C HN 0.561 nan 8.230 nan 0.000 0.439 350 N N -0.990 117.171 118.700 -0.898 0.000 2.240 350 N HA 0.323 5.063 4.740 -0.000 0.000 0.240 350 N C -0.758 174.174 175.510 -0.964 0.000 1.277 350 N CA 0.030 52.391 53.050 -1.148 0.000 0.873 350 N CB 0.330 38.542 38.487 -0.459 0.000 1.222 350 N HN 1.066 nan 8.380 nan 0.000 0.507 351 C N 0.520 119.289 119.300 -0.886 0.000 2.891 351 C HA 0.693 5.153 4.460 -0.000 0.000 0.342 351 C C -1.653 173.230 174.990 -0.177 0.000 1.126 351 C CA -1.147 57.663 59.018 -0.347 0.000 1.322 351 C CB 0.352 27.944 27.740 -0.247 0.000 1.763 351 C HN 0.416 nan 8.230 nan 0.000 0.491 352 L N 5.329 126.611 121.223 0.097 0.000 2.295 352 L HA 0.757 5.097 4.340 -0.000 0.000 0.285 352 L C -0.691 176.190 176.870 0.017 0.000 1.035 352 L CA -0.200 54.725 54.840 0.142 0.000 0.806 352 L CB 1.353 43.560 42.059 0.247 0.000 1.214 352 L HN 0.736 nan 8.230 nan 0.000 0.426 353 L N 5.812 127.026 121.223 -0.016 0.000 2.260 353 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 353 L C -0.987 175.871 176.870 -0.020 0.000 1.057 353 L CA -0.169 54.641 54.840 -0.049 0.000 0.811 353 L CB 1.133 43.149 42.059 -0.072 0.000 1.184 353 L HN 0.687 nan 8.230 nan 0.000 0.429 354 L N 6.045 127.258 121.223 -0.016 0.000 2.272 354 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 354 L C -0.588 176.286 176.870 0.005 0.000 1.045 354 L CA -0.000 54.842 54.840 0.003 0.000 0.842 354 L CB 0.205 42.271 42.059 0.011 0.000 1.224 354 L HN 0.539 nan 8.230 nan 0.000 0.430 355 K N 4.405 124.807 120.400 0.003 0.000 2.299 355 K HA 0.186 4.506 4.320 -0.000 0.000 0.268 355 K C 0.871 177.485 176.600 0.024 0.000 1.075 355 K CA -0.336 55.954 56.287 0.005 0.000 0.936 355 K CB 1.999 34.488 32.500 -0.018 0.000 1.228 355 K HN 0.521 nan 8.250 nan 0.000 0.454 356 V N 3.372 123.317 119.914 0.050 0.000 2.324 356 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 356 V C 1.792 177.903 176.094 0.029 0.000 1.060 356 V CA 2.532 64.870 62.300 0.064 0.000 1.042 356 V CB -0.278 31.625 31.823 0.132 0.000 0.650 356 V HN 0.875 nan 8.190 nan 0.000 0.450 357 N N -0.230 118.478 118.700 0.015 0.000 2.550 357 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 357 N C 1.710 177.222 175.510 0.004 0.000 1.110 357 N CA 1.555 54.604 53.050 -0.002 0.000 0.912 357 N CB -0.428 38.052 38.487 -0.012 0.000 0.968 357 N HN 0.724 nan 8.380 nan 0.000 0.448 358 Q N -0.077 119.728 119.800 0.009 0.000 2.245 358 Q HA 0.155 4.495 4.340 -0.000 0.000 0.201 358 Q C 1.740 177.755 176.000 0.025 0.000 0.955 358 Q CA 0.563 56.373 55.803 0.011 0.000 0.870 358 Q CB 0.119 28.859 28.738 0.003 0.000 0.945 358 Q HN 0.491 nan 8.270 nan 0.000 0.461 359 I N -2.045 118.542 120.570 0.028 0.000 3.265 359 I HA 0.120 4.289 4.170 -0.000 0.000 0.282 359 I C 1.145 177.284 176.117 0.037 0.000 1.207 359 I CA 1.126 62.450 61.300 0.040 0.000 1.449 359 I CB 0.463 38.488 38.000 0.041 0.000 1.121 359 I HN 0.426 nan 8.210 nan 0.000 0.442 360 G N 0.654 109.465 108.800 0.020 0.000 2.313 360 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 360 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 360 G C 0.380 175.275 174.900 -0.010 0.000 1.023 360 G CA 0.232 45.336 45.100 0.007 0.000 0.626 360 G HN 0.662 nan 8.290 nan 0.000 0.503 361 S N -1.091 114.608 115.700 -0.001 0.000 2.618 361 S HA 0.735 5.205 4.470 -0.000 0.000 0.277 361 S C 0.850 175.455 174.600 0.007 0.000 1.138 361 S CA 0.122 58.314 58.200 -0.012 0.000 0.844 361 S CB 2.100 65.292 63.200 -0.014 0.000 1.127 361 S HN 0.791 nan 8.310 nan 0.000 0.474 362 V N 1.383 121.300 119.914 0.006 0.000 2.358 362 V HA -0.126 3.993 4.120 -0.000 0.000 0.246 362 V C 2.684 178.807 176.094 0.048 0.000 1.047 362 V CA 2.538 64.872 62.300 0.058 0.000 1.035 362 V CB -1.389 30.483 31.823 0.081 0.000 0.658 362 V HN 1.032 nan 8.190 nan 0.000 0.452 363 T N -0.241 114.326 114.554 0.022 0.000 2.720 363 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 363 T C 1.801 176.510 174.700 0.014 0.000 1.037 363 T CA 1.796 63.901 62.100 0.010 0.000 1.144 363 T CB -0.247 68.620 68.868 -0.002 0.000 0.864 363 T HN 0.586 nan 8.240 nan 0.000 0.444 364 E N 0.737 120.948 120.200 0.019 0.000 2.150 364 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 364 E C 2.514 179.132 176.600 0.030 0.000 0.985 364 E CA 0.736 57.152 56.400 0.027 0.000 0.814 364 E CB -0.157 29.564 29.700 0.036 0.000 0.752 364 E HN 0.475 nan 8.360 nan 0.000 0.466 365 A N 1.230 124.073 122.820 0.038 0.000 1.873 365 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 365 A C 2.151 179.755 177.584 0.034 0.000 1.186 365 A CA 0.997 53.062 52.037 0.047 0.000 0.616 365 A CB -0.508 18.539 19.000 0.079 0.000 0.823 365 A HN 0.122 nan 8.150 nan 0.000 0.442 366 I N -0.394 120.194 120.570 0.029 0.000 2.179 366 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 366 I C 2.448 178.564 176.117 -0.002 0.000 1.088 366 I CA 1.670 62.976 61.300 0.010 0.000 1.357 366 I CB -0.533 37.466 38.000 -0.002 0.000 1.051 366 I HN 0.422 nan 8.210 nan 0.000 0.409 367 E N 0.923 121.122 120.200 -0.002 0.000 2.153 367 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 367 E C 2.281 178.872 176.600 -0.015 0.000 0.988 367 E CA 1.187 57.581 56.400 -0.010 0.000 0.811 367 E CB -0.144 29.554 29.700 -0.004 0.000 0.746 367 E HN 0.531 nan 8.360 nan 0.000 0.466 368 A N 0.766 123.583 122.820 -0.005 0.000 1.897 368 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 368 A C 2.367 179.941 177.584 -0.015 0.000 1.181 368 A CA 1.102 53.133 52.037 -0.011 0.000 0.620 368 A CB -0.970 18.035 19.000 0.009 0.000 0.821 368 A HN 0.472 nan 8.150 nan 0.000 0.443 369 C N -0.297 119.002 119.300 -0.002 0.000 2.429 369 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 369 C C 2.617 177.600 174.990 -0.011 0.000 1.262 369 C CA 1.194 60.214 59.018 0.002 0.000 1.733 369 C CB -1.571 26.171 27.740 0.004 0.000 2.010 369 C HN 0.574 nan 8.230 nan 0.000 0.483 370 L N 0.319 121.529 121.223 -0.021 0.000 2.046 370 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 370 L C 2.581 179.420 176.870 -0.053 0.000 1.077 370 L CA 1.196 56.018 54.840 -0.030 0.000 0.747 370 L CB -0.853 41.188 42.059 -0.030 0.000 0.896 370 L HN 0.374 nan 8.230 nan 0.000 0.432 371 L N 0.336 121.515 121.223 -0.073 0.000 2.042 371 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 371 L C 2.624 179.376 176.870 -0.196 0.000 1.076 371 L CA 2.098 56.862 54.840 -0.126 0.000 0.749 371 L CB -0.754 41.224 42.059 -0.135 0.000 0.893 371 L HN 0.161 nan 8.230 nan 0.000 0.432 372 A N -1.165 121.554 122.820 -0.170 0.000 1.858 372 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 372 A C 2.189 179.747 177.584 -0.043 0.000 1.190 372 A CA 1.827 53.758 52.037 -0.175 0.000 0.617 372 A CB -0.653 18.383 19.000 0.060 0.000 0.827 372 A HN 0.646 nan 8.150 nan 0.000 0.443 373 Q N -0.363 119.440 119.800 0.005 0.000 2.096 373 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 373 Q C 1.983 177.994 176.000 0.019 0.000 0.982 373 Q CA 1.760 57.586 55.803 0.038 0.000 0.850 373 Q CB -0.211 28.540 28.738 0.022 0.000 0.901 373 Q HN 0.642 nan 8.270 nan 0.000 0.422 374 K N -0.031 120.351 120.400 -0.030 0.000 2.283 374 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 374 K C 1.617 178.188 176.600 -0.048 0.000 1.048 374 K CA 0.910 57.175 56.287 -0.037 0.000 0.948 374 K CB 0.198 32.665 32.500 -0.055 0.000 0.742 374 K HN -0.034 nan 8.250 nan 0.000 0.458 375 S N -0.420 115.225 115.700 -0.092 0.000 2.605 375 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 375 S C 1.086 175.717 174.600 0.051 0.000 0.958 375 S CA 0.440 58.573 58.200 -0.111 0.000 0.919 375 S CB 0.800 63.777 63.200 -0.372 0.000 0.780 375 S HN 0.584 nan 8.310 nan 0.000 0.507 376 G N 0.503 109.377 108.800 0.123 0.000 2.176 376 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 376 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 376 G C -0.079 175.094 174.900 0.456 0.000 0.979 376 G CA -0.274 44.961 45.100 0.225 0.000 0.641 376 G HN 0.388 nan 8.290 nan 0.000 0.530 377 W N 0.839 122.194 121.300 0.091 0.000 2.129 377 W HA 0.627 5.287 4.660 -0.000 0.000 0.349 377 W C 1.072 177.562 176.519 -0.048 0.000 1.279 377 W CA 0.321 57.693 57.345 0.045 0.000 1.306 377 W CB 0.368 29.829 29.460 0.002 0.000 1.140 377 W HN 0.431 nan 8.180 nan 0.000 0.613 378 G N -0.202 108.615 108.800 0.027 0.000 2.511 378 G HA2 0.622 4.582 3.960 -0.000 0.000 0.316 378 G HA3 0.622 4.582 3.960 -0.000 0.000 0.316 378 G C -1.716 173.176 174.900 -0.013 0.000 1.210 378 G CA -0.696 44.308 45.100 -0.160 0.000 0.969 378 G HN 0.281 nan 8.290 nan 0.000 0.492 379 V N -0.170 119.719 119.914 -0.040 0.000 2.711 379 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 379 V C -0.630 175.437 176.094 -0.044 0.000 1.097 379 V CA -0.658 61.636 62.300 -0.010 0.000 0.906 379 V CB 1.657 33.489 31.823 0.015 0.000 1.015 379 V HN 0.843 nan 8.190 nan 0.000 0.427 380 Q N 3.489 123.246 119.800 -0.071 0.000 2.357 380 Q HA 0.633 4.973 4.340 -0.000 0.000 0.266 380 Q C -1.323 174.628 176.000 -0.081 0.000 1.021 380 Q CA -0.461 55.273 55.803 -0.115 0.000 0.784 380 Q CB 2.056 30.650 28.738 -0.241 0.000 1.243 380 Q HN 0.621 nan 8.270 nan 0.000 0.465 381 V N 3.027 122.906 119.914 -0.057 0.000 2.637 381 V HA 0.257 4.377 4.120 -0.000 0.000 0.296 381 V C 0.149 176.229 176.094 -0.024 0.000 1.046 381 V CA 0.080 62.360 62.300 -0.033 0.000 1.066 381 V CB 1.267 33.070 31.823 -0.032 0.000 0.968 381 V HN 0.780 nan 8.190 nan 0.000 0.483 382 S N 3.178 118.879 115.700 0.002 0.000 2.566 382 S HA 0.569 5.039 4.470 -0.000 0.000 0.298 382 S C -0.350 174.298 174.600 0.080 0.000 1.083 382 S CA -0.868 57.363 58.200 0.051 0.000 0.978 382 S CB 1.054 64.251 63.200 -0.005 0.000 1.073 382 S HN 0.969 nan 8.310 nan 0.000 0.491 383 H N 2.202 121.241 119.070 -0.053 0.000 2.423 383 H HA 0.666 5.222 4.556 -0.000 0.000 0.309 383 H C -0.460 174.851 175.328 -0.029 0.000 1.584 383 H CA -0.621 55.400 56.048 -0.045 0.000 1.504 383 H CB 0.178 29.900 29.762 -0.067 0.000 1.740 383 H HN 0.431 nan 8.280 nan 0.000 0.744 384 R N -1.153 119.223 120.500 -0.207 0.000 2.867 384 R HA 0.265 4.605 4.340 -0.000 0.000 0.268 384 R C 1.209 177.387 176.300 -0.203 0.000 1.014 384 R CA -0.774 55.175 56.100 -0.251 0.000 0.946 384 R CB 1.539 31.782 30.300 -0.096 0.000 1.208 384 R HN 0.737 nan 8.270 nan 0.000 0.477 385 S N 0.051 115.652 115.700 -0.166 0.000 2.370 385 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 385 S C 1.097 175.673 174.600 -0.039 0.000 1.033 385 S CA 1.656 59.796 58.200 -0.100 0.000 1.011 385 S CB -0.040 63.108 63.200 -0.085 0.000 0.852 385 S HN 0.706 nan 8.310 nan 0.000 0.457 386 G N 2.361 111.141 108.800 -0.033 0.000 3.005 386 G HA2 0.465 4.425 3.960 -0.000 0.000 0.342 386 G HA3 0.465 4.425 3.960 -0.000 0.000 0.342 386 G C -0.322 174.574 174.900 -0.006 0.000 1.101 386 G CA -0.424 44.667 45.100 -0.015 0.000 1.225 386 G HN 0.041 nan 8.290 nan 0.000 0.462 387 E N 0.469 120.677 120.200 0.013 0.000 2.504 387 E HA 0.632 4.982 4.350 -0.000 0.000 0.253 387 E C 0.617 177.224 176.600 0.012 0.000 1.151 387 E CA -0.242 56.171 56.400 0.023 0.000 0.972 387 E CB 1.774 31.505 29.700 0.050 0.000 1.247 387 E HN 0.533 nan 8.360 nan 0.000 0.519 388 T N -3.339 111.224 114.554 0.014 0.000 2.669 388 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 388 T C 0.525 175.234 174.700 0.014 0.000 1.019 388 T CA -0.702 61.404 62.100 0.010 0.000 1.039 388 T CB 0.590 69.461 68.868 0.005 0.000 1.374 388 T HN 0.288 nan 8.240 nan 0.000 0.523 389 E N 0.256 120.464 120.200 0.015 0.000 2.482 389 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 389 E C 0.037 176.654 176.600 0.028 0.000 1.047 389 E CA 0.112 56.523 56.400 0.018 0.000 0.869 389 E CB 0.083 29.794 29.700 0.018 0.000 0.836 389 E HN 0.503 nan 8.360 nan 0.000 0.520 390 D N 0.990 121.411 120.400 0.036 0.000 2.312 390 D HA 0.001 4.641 4.640 -0.000 0.000 0.252 390 D C 0.355 176.699 176.300 0.074 0.000 1.150 390 D CA -0.050 53.987 54.000 0.062 0.000 0.870 390 D CB 1.118 41.957 40.800 0.064 0.000 1.153 390 D HN -0.005 nan 8.370 nan 0.000 0.457 391 S N 3.289 119.039 115.700 0.084 0.000 2.583 391 S HA 0.007 4.477 4.470 -0.000 0.000 0.239 391 S C 1.564 176.218 174.600 0.090 0.000 0.966 391 S CA -0.688 57.545 58.200 0.056 0.000 0.973 391 S CB -0.492 62.725 63.200 0.028 0.000 0.794 391 S HN 0.501 nan 8.310 nan 0.000 0.463 392 F N 3.838 123.795 119.950 0.011 0.000 2.063 392 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 392 F C 1.864 177.674 175.800 0.017 0.000 1.109 392 F CA 2.143 60.157 58.000 0.024 0.000 1.212 392 F CB -0.447 38.568 39.000 0.024 0.000 0.973 392 F HN 0.411 nan 8.300 nan 0.000 0.480 393 I N -0.877 119.699 120.570 0.010 0.000 2.530 393 I HA -0.167 4.003 4.170 -0.000 0.000 0.257 393 I C 2.218 178.229 176.117 -0.178 0.000 1.179 393 I CA 1.355 62.588 61.300 -0.110 0.000 1.440 393 I CB -1.342 36.669 38.000 0.018 0.000 1.087 393 I HN 0.193 nan 8.210 nan 0.000 0.440 394 A N 2.022 124.753 122.820 -0.148 0.000 1.873 394 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 394 A C 1.779 179.280 177.584 -0.139 0.000 1.186 394 A CA 2.141 54.101 52.037 -0.128 0.000 0.616 394 A CB -0.802 18.143 19.000 -0.091 0.000 0.823 394 A HN 0.499 nan 8.150 nan 0.000 0.442 395 D N -0.576 119.725 120.400 -0.165 0.000 2.178 395 D HA -0.071 4.568 4.640 -0.000 0.000 0.202 395 D C 1.713 177.892 176.300 -0.202 0.000 0.974 395 D CA 0.766 54.702 54.000 -0.106 0.000 0.841 395 D CB -0.194 40.581 40.800 -0.041 0.000 0.953 395 D HN 0.318 nan 8.370 nan 0.000 0.478 396 L N 0.420 121.388 121.223 -0.426 0.000 1.994 396 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 396 L C 2.213 178.983 176.870 -0.166 0.000 1.071 396 L CA 1.306 55.919 54.840 -0.377 0.000 0.745 396 L CB -0.712 41.057 42.059 -0.483 0.000 0.892 396 L HN 0.014 nan 8.230 nan 0.000 0.431 397 V N -1.140 118.692 119.914 -0.137 0.000 2.392 397 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 397 V C 2.348 178.409 176.094 -0.056 0.000 1.059 397 V CA 2.040 64.294 62.300 -0.078 0.000 1.051 397 V CB -0.062 31.721 31.823 -0.067 0.000 0.658 397 V HN 0.351 nan 8.190 nan 0.000 0.455 398 V N 0.498 120.377 119.914 -0.058 0.000 2.453 398 V HA -0.021 4.099 4.120 -0.000 0.000 0.247 398 V C 2.683 178.783 176.094 0.010 0.000 1.048 398 V CA 1.815 64.096 62.300 -0.032 0.000 1.049 398 V CB -1.226 30.557 31.823 -0.068 0.000 0.672 398 V HN 0.615 nan 8.190 nan 0.000 0.457 399 G N -0.028 108.781 108.800 0.015 0.000 2.402 399 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 399 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 399 G C 1.436 176.330 174.900 -0.009 0.000 1.162 399 G CA 0.547 45.659 45.100 0.020 0.000 0.777 399 G HN 0.492 nan 8.290 nan 0.000 0.539 400 L N -0.580 120.628 121.223 -0.026 0.000 2.599 400 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 400 L C 1.505 178.366 176.870 -0.015 0.000 1.141 400 L CA -0.056 54.770 54.840 -0.022 0.000 0.877 400 L CB -0.022 42.022 42.059 -0.025 0.000 1.009 400 L HN 0.250 nan 8.230 nan 0.000 0.447 401 R N -0.713 119.780 120.500 -0.012 0.000 3.333 401 R HA -0.237 4.103 4.340 -0.000 0.000 0.256 401 R C 0.932 177.224 176.300 -0.013 0.000 1.010 401 R CA 0.335 56.430 56.100 -0.009 0.000 0.680 401 R CB -1.752 28.546 30.300 -0.002 0.000 1.102 401 R HN 0.440 nan 8.270 nan 0.000 0.440 402 C N -1.063 118.226 119.300 -0.018 0.000 2.492 402 C HA 0.159 4.619 4.460 -0.000 0.000 0.279 402 C C 1.949 176.931 174.990 -0.013 0.000 1.335 402 C CA 0.681 59.688 59.018 -0.018 0.000 1.734 402 C CB -0.537 27.191 27.740 -0.020 0.000 2.027 402 C HN 0.960 nan 8.230 nan 0.000 0.496 403 G N 0.850 109.641 108.800 -0.015 0.000 2.225 403 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 403 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 403 G C -0.142 174.784 174.900 0.042 0.000 1.024 403 G CA 0.829 45.918 45.100 -0.018 0.000 0.784 403 G HN 0.720 nan 8.290 nan 0.000 0.507 404 Q N -1.108 118.720 119.800 0.047 0.000 2.378 404 Q HA 0.678 5.018 4.340 -0.000 0.000 0.262 404 Q C -1.710 174.303 176.000 0.021 0.000 0.978 404 Q CA -0.885 54.978 55.803 0.100 0.000 0.918 404 Q CB 1.754 30.573 28.738 0.135 0.000 1.415 404 Q HN 0.777 nan 8.270 nan 0.000 0.409 405 I N 3.304 123.907 120.570 0.055 0.000 2.731 405 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 405 I C -2.062 174.071 176.117 0.026 0.000 1.399 405 I CA -0.464 60.833 61.300 -0.005 0.000 1.048 405 I CB 1.747 39.734 38.000 -0.021 0.000 1.345 405 I HN 0.687 nan 8.210 nan 0.000 0.425 406 K N 4.573 124.957 120.400 -0.028 0.000 2.358 406 K HA 0.565 4.885 4.320 -0.000 0.000 0.260 406 K C -0.818 175.739 176.600 -0.072 0.000 0.956 406 K CA -0.565 55.724 56.287 0.005 0.000 0.834 406 K CB 1.886 34.408 32.500 0.035 0.000 1.102 406 K HN 0.370 nan 8.250 nan 0.000 0.431 407 S N 2.682 118.198 115.700 -0.307 0.000 2.901 407 S HA 0.391 4.861 4.470 -0.000 0.000 0.248 407 S C 0.053 174.168 174.600 -0.808 0.000 1.021 407 S CA 0.238 58.008 58.200 -0.716 0.000 1.090 407 S CB -0.395 62.401 63.200 -0.672 0.000 1.039 407 S HN 1.279 nan 8.310 nan 0.000 0.514 408 G N 1.185 109.524 108.800 -0.768 0.000 2.757 408 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.638 408 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.638 408 G C -0.347 174.627 174.900 0.122 0.000 1.344 408 G CA -0.462 44.481 45.100 -0.261 0.000 0.855 408 G HN 0.663 nan 8.290 nan 0.000 0.537 409 S N 1.447 117.169 115.700 0.036 0.000 2.608 409 S HA 0.518 4.988 4.470 -0.000 0.000 0.261 409 S C -1.605 172.899 174.600 -0.161 0.000 1.314 409 S CA -0.039 58.103 58.200 -0.097 0.000 0.992 409 S CB 1.272 64.253 63.200 -0.365 0.000 0.935 409 S HN 0.731 nan 8.310 nan 0.000 0.564 410 P HA 0.268 nan 4.420 nan 0.000 0.220 410 P C -0.741 176.281 177.300 -0.463 0.000 1.778 410 P CA 0.085 62.908 63.100 -0.461 0.000 0.912 410 P CB -0.682 30.584 31.700 -0.723 0.000 1.861 411 C N 1.594 120.691 119.300 -0.337 0.000 2.880 411 C HA 0.619 5.079 4.460 -0.000 0.000 0.320 411 C C -0.908 174.033 174.990 -0.081 0.000 1.176 411 C CA -0.247 58.647 59.018 -0.206 0.000 1.390 411 C CB 0.592 28.175 27.740 -0.261 0.000 1.846 411 C HN 0.552 nan 8.230 nan 0.000 0.478 412 R N 3.880 124.367 120.500 -0.022 0.000 1.210 412 R HA -0.096 4.243 4.340 -0.000 0.000 0.422 412 R C 0.658 176.964 176.300 0.010 0.000 1.319 412 R CA 0.592 56.693 56.100 0.000 0.000 0.951 412 R CB -1.399 28.898 30.300 -0.005 0.000 3.017 412 R HN 0.896 nan 8.270 nan 0.000 0.506 413 S N 1.626 117.337 115.700 0.019 0.000 2.500 413 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 413 S C 1.665 176.273 174.600 0.013 0.000 0.989 413 S CA 1.412 59.626 58.200 0.022 0.000 0.951 413 S CB -0.075 63.140 63.200 0.025 0.000 0.759 413 S HN 0.705 nan 8.310 nan 0.000 0.523 414 E N 1.184 121.389 120.200 0.008 0.000 2.358 414 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 414 E C 1.407 177.991 176.600 -0.026 0.000 1.010 414 E CA 0.453 56.853 56.400 0.001 0.000 0.856 414 E CB -0.037 29.669 29.700 0.011 0.000 0.795 414 E HN 0.333 nan 8.360 nan 0.000 0.504 415 R N 0.507 120.990 120.500 -0.028 0.000 2.123 415 R HA 0.270 4.610 4.340 -0.000 0.000 0.209 415 R C 2.636 178.899 176.300 -0.060 0.000 1.078 415 R CA 0.309 56.361 56.100 -0.080 0.000 1.028 415 R CB -0.743 29.551 30.300 -0.010 0.000 0.939 415 R HN 0.208 nan 8.270 nan 0.000 0.463 416 L N 1.450 122.713 121.223 0.067 0.000 2.201 416 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 416 L C 2.669 179.580 176.870 0.069 0.000 1.105 416 L CA 1.053 55.982 54.840 0.148 0.000 0.775 416 L CB -0.642 41.480 42.059 0.106 0.000 0.913 416 L HN 0.246 nan 8.230 nan 0.000 0.440 417 C N -1.347 117.959 119.300 0.010 0.000 2.432 417 C HA -0.065 4.395 4.460 -0.000 0.000 0.280 417 C C 2.560 177.533 174.990 -0.029 0.000 1.353 417 C CA 0.024 59.045 59.018 0.005 0.000 1.766 417 C CB -0.722 27.022 27.740 0.007 0.000 1.924 417 C HN 0.318 nan 8.230 nan 0.000 0.509 418 K N 0.713 121.041 120.400 -0.120 0.000 2.031 418 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 418 K C 1.756 178.254 176.600 -0.170 0.000 1.049 418 K CA 1.594 57.757 56.287 -0.206 0.000 0.939 418 K CB -0.775 31.487 32.500 -0.396 0.000 0.717 418 K HN 0.630 nan 8.250 nan 0.000 0.438 419 Y N 1.517 121.814 120.300 -0.005 0.000 2.224 419 Y HA -0.127 4.423 4.550 -0.000 0.000 0.289 419 Y C 1.827 177.733 175.900 0.009 0.000 1.146 419 Y CA 0.906 59.012 58.100 0.011 0.000 1.182 419 Y CB -0.553 37.946 38.460 0.065 0.000 0.983 419 Y HN 0.126 nan 8.280 nan 0.000 0.524 420 N N 0.022 118.807 118.700 0.142 0.000 2.142 420 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 420 N C 1.897 177.436 175.510 0.048 0.000 1.023 420 N CA 1.300 54.399 53.050 0.083 0.000 0.852 420 N CB -0.484 38.040 38.487 0.062 0.000 0.998 420 N HN 0.348 nan 8.380 nan 0.000 0.424 421 Q N 1.133 120.951 119.800 0.029 0.000 2.084 421 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 421 Q C 2.032 178.026 176.000 -0.010 0.000 0.978 421 Q CA 1.119 56.929 55.803 0.011 0.000 0.844 421 Q CB -0.400 28.339 28.738 0.002 0.000 0.898 421 Q HN 0.374 nan 8.270 nan 0.000 0.426 422 L N -0.648 120.574 121.223 -0.002 0.000 2.046 422 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 422 L C 2.486 179.345 176.870 -0.019 0.000 1.077 422 L CA 1.396 56.227 54.840 -0.016 0.000 0.747 422 L CB -0.441 41.641 42.059 0.039 0.000 0.896 422 L HN 0.354 nan 8.230 nan 0.000 0.432 423 M N -1.011 118.597 119.600 0.013 0.000 2.175 423 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 423 M C 2.396 178.688 176.300 -0.014 0.000 1.063 423 M CA 1.592 56.893 55.300 0.001 0.000 1.119 423 M CB -0.378 32.233 32.600 0.018 0.000 1.377 423 M HN 0.160 nan 8.290 nan 0.000 0.415 424 R N 0.350 120.844 120.500 -0.010 0.000 2.075 424 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 424 R C 2.157 178.432 176.300 -0.042 0.000 1.126 424 R CA 1.018 57.114 56.100 -0.006 0.000 0.963 424 R CB -0.372 29.939 30.300 0.018 0.000 0.858 424 R HN 0.291 nan 8.270 nan 0.000 0.435 425 I N 1.355 121.859 120.570 -0.111 0.000 2.163 425 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 425 I C 2.357 178.341 176.117 -0.223 0.000 1.085 425 I CA 1.543 62.664 61.300 -0.297 0.000 1.347 425 I CB -1.101 36.624 38.000 -0.458 0.000 1.044 425 I HN 0.305 nan 8.210 nan 0.000 0.408 426 E N 0.922 121.045 120.200 -0.128 0.000 2.077 426 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 426 E C 2.075 178.649 176.600 -0.042 0.000 0.989 426 E CA 1.263 57.618 56.400 -0.075 0.000 0.800 426 E CB 0.115 29.788 29.700 -0.045 0.000 0.746 426 E HN 0.509 nan 8.360 nan 0.000 0.452 427 E N -0.074 120.109 120.200 -0.028 0.000 2.051 427 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 427 E C 2.282 178.888 176.600 0.010 0.000 0.991 427 E CA 1.207 57.605 56.400 -0.004 0.000 0.799 427 E CB -0.019 29.683 29.700 0.005 0.000 0.748 427 E HN 0.125 nan 8.360 nan 0.000 0.449 428 S N 1.234 116.944 115.700 0.017 0.000 2.359 428 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 428 S C 2.084 176.723 174.600 0.065 0.000 1.039 428 S CA 1.036 59.273 58.200 0.062 0.000 1.042 428 S CB -0.279 62.998 63.200 0.128 0.000 0.915 428 S HN 0.183 nan 8.310 nan 0.000 0.439 429 L N 0.717 121.961 121.223 0.035 0.000 2.093 429 L HA 0.044 4.383 4.340 -0.000 0.000 0.208 429 L C 2.090 178.979 176.870 0.031 0.000 1.085 429 L CA 0.686 55.553 54.840 0.045 0.000 0.755 429 L CB -1.468 40.595 42.059 0.008 0.000 0.904 429 L HN 0.564 nan 8.230 nan 0.000 0.435 430 G N 0.289 109.098 108.800 0.015 0.000 2.629 430 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.313 430 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.313 430 G C 0.980 175.890 174.900 0.017 0.000 1.217 430 G CA 0.742 45.851 45.100 0.015 0.000 0.994 430 G HN 0.453 nan 8.290 nan 0.000 0.549 431 A N -0.349 122.484 122.820 0.020 0.000 2.168 431 A HA 0.262 4.582 4.320 -0.000 0.000 0.215 431 A C 1.734 179.333 177.584 0.026 0.000 1.152 431 A CA 2.141 54.191 52.037 0.021 0.000 0.716 431 A CB -0.264 18.749 19.000 0.021 0.000 0.794 431 A HN 0.747 nan 8.150 nan 0.000 0.465 432 D N -0.440 119.978 120.400 0.030 0.000 2.352 432 D HA 0.108 4.748 4.640 -0.000 0.000 0.236 432 D C 0.197 176.518 176.300 0.035 0.000 1.148 432 D CA 0.464 54.486 54.000 0.036 0.000 0.844 432 D CB -0.450 40.379 40.800 0.047 0.000 0.933 432 D HN 0.535 nan 8.370 nan 0.000 0.507 433 C N -2.138 117.179 119.300 0.028 0.000 3.171 433 C HA 0.869 5.329 4.460 -0.000 0.000 0.308 433 C C -0.670 174.342 174.990 0.037 0.000 1.334 433 C CA -1.005 58.029 59.018 0.027 0.000 1.473 433 C CB 1.256 29.001 27.740 0.009 0.000 1.866 433 C HN -0.039 nan 8.230 nan 0.000 0.465 434 V N 1.016 120.958 119.914 0.047 0.000 3.007 434 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 434 V C -1.791 174.369 176.094 0.110 0.000 1.120 434 V CA -0.432 61.911 62.300 0.071 0.000 0.980 434 V CB 2.295 34.149 31.823 0.052 0.000 1.033 434 V HN 1.086 nan 8.190 nan 0.000 0.429 435 Y N 4.776 125.072 120.300 -0.007 0.000 2.327 435 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 435 Y C 1.047 176.955 175.900 0.013 0.000 1.035 435 Y CA 0.233 58.328 58.100 -0.009 0.000 1.165 435 Y CB 1.767 40.209 38.460 -0.029 0.000 1.181 435 Y HN 0.893 nan 8.280 nan 0.000 0.494 436 A N 5.181 127.718 122.820 -0.472 0.000 1.884 436 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 436 A C 2.004 179.416 177.584 -0.287 0.000 1.197 436 A CA 2.126 53.962 52.037 -0.335 0.000 0.637 436 A CB -1.661 17.170 19.000 -0.282 0.000 0.827 436 A HN 1.698 nan 8.150 nan 0.000 0.450 437 G N -1.123 107.322 108.800 -0.592 0.000 2.611 437 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 437 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 437 G C 0.669 175.621 174.900 0.088 0.000 1.233 437 G CA 0.580 45.613 45.100 -0.112 0.000 0.993 437 G HN 0.446 nan 8.290 nan 0.000 0.553 438 E N 0.675 120.951 120.200 0.125 0.000 2.267 438 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 438 E C 2.421 179.081 176.600 0.100 0.000 0.998 438 E CA 1.349 57.846 56.400 0.162 0.000 0.830 438 E CB -0.301 29.461 29.700 0.104 0.000 0.751 438 E HN 0.337 nan 8.360 nan 0.000 0.491 439 S N 1.198 116.919 115.700 0.036 0.000 2.618 439 S HA 0.065 4.535 4.470 -0.000 0.000 0.242 439 S C 1.147 175.687 174.600 -0.101 0.000 0.972 439 S CA -0.456 57.712 58.200 -0.052 0.000 1.004 439 S CB -0.533 62.655 63.200 -0.019 0.000 0.778 439 S HN 0.334 nan 8.310 nan 0.000 0.459 440 F N 3.157 123.065 119.950 -0.071 0.000 2.120 440 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 440 F C 2.126 177.868 175.800 -0.096 0.000 1.095 440 F CA 1.277 59.225 58.000 -0.087 0.000 1.249 440 F CB -0.705 38.273 39.000 -0.035 0.000 0.995 440 F HN 0.202 nan 8.300 nan 0.000 0.480 441 R N 0.232 120.190 120.500 -0.904 0.000 2.148 441 R HA -0.007 4.333 4.340 -0.000 0.000 0.223 441 R C -0.275 175.553 176.300 -0.787 0.000 1.088 441 R CA 1.503 57.150 56.100 -0.756 0.000 0.985 441 R CB -0.990 28.772 30.300 -0.897 0.000 0.880 441 R HN 0.462 nan 8.270 nan 0.000 0.451 442 H N 0.735 119.683 119.070 -0.203 0.000 2.490 442 H HA 0.378 4.934 4.556 -0.000 0.000 0.230 442 H C -2.582 172.696 175.328 -0.082 0.000 1.417 442 H CA -1.939 54.045 56.048 -0.108 0.000 1.449 442 H CB 1.072 30.776 29.762 -0.097 0.000 1.649 442 H HN 0.118 nan 8.280 nan 0.000 0.519 443 P HA -0.056 nan 4.420 nan 0.000 0.266 443 P C 0.249 177.559 177.300 0.016 0.000 1.193 443 P CA 0.097 63.196 63.100 -0.003 0.000 0.770 443 P CB 1.086 32.779 31.700 -0.013 0.000 0.836 444 K N 0.000 120.405 120.400 0.009 0.000 2.780 444 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 444 K CA 0.000 56.294 56.287 0.011 0.000 0.838 444 K CB 0.000 32.506 32.500 0.010 0.000 1.064 444 K HN 0.000 nan 8.250 nan 0.000 0.543