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 3kno_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.299 177.300 -0.001 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 13 K N -1.542 118.858 120.400 -0.001 0.000 6.203 13 K HA -0.053 4.267 4.320 0.000 0.000 0.219 13 K C 0.720 177.320 176.600 -0.000 0.000 1.545 13 K CA 0.972 57.258 56.287 -0.001 0.000 0.759 13 K CB -2.036 30.463 32.500 -0.002 0.000 0.651 13 K HN 0.524 nan 8.250 nan 0.000 0.535 14 G N 1.982 110.782 108.800 -0.000 0.000 3.090 14 G HA2 0.396 4.356 3.960 0.000 0.000 0.259 14 G HA3 0.396 4.356 3.960 0.000 0.000 0.259 14 G C -0.205 174.697 174.900 0.003 0.000 0.797 14 G CA 0.470 45.571 45.100 0.001 0.000 2.032 14 G HN 0.555 nan 8.290 nan 0.000 0.614 15 V N -2.511 117.405 119.914 0.002 0.000 2.808 15 V HA 0.631 4.751 4.120 0.000 0.000 0.308 15 V C -0.129 175.966 176.094 0.001 0.000 1.099 15 V CA -0.981 61.321 62.300 0.002 0.000 0.920 15 V CB 1.902 33.726 31.823 0.002 0.000 1.014 15 V HN 0.021 nan 8.190 nan 0.000 0.425 16 S N 3.133 118.834 115.700 0.002 0.000 3.940 16 S HA 0.243 4.713 4.470 0.000 0.000 0.210 16 S C 0.315 174.914 174.600 -0.001 0.000 1.419 16 S CA -0.323 57.877 58.200 0.001 0.000 0.912 16 S CB 0.272 63.473 63.200 0.002 0.000 1.489 16 S HN 0.790 nan 8.310 nan 0.000 0.469 17 V N 3.436 123.349 119.914 -0.002 0.000 2.106 17 V HA -0.013 4.107 4.120 0.000 0.000 0.235 17 V C 0.725 176.816 176.094 -0.005 0.000 1.454 17 V CA 0.297 62.594 62.300 -0.005 0.000 1.458 17 V CB -1.204 30.615 31.823 -0.006 0.000 1.506 17 V HN 0.638 nan 8.190 nan 0.000 0.498 18 E N 1.833 122.030 120.200 -0.005 0.000 2.180 18 E HA 0.258 4.608 4.350 0.000 0.000 0.283 18 E C -0.503 176.093 176.600 -0.007 0.000 1.061 18 E CA -0.426 55.971 56.400 -0.005 0.000 0.861 18 E CB 1.578 31.276 29.700 -0.003 0.000 1.056 18 E HN 0.347 nan 8.360 nan 0.000 0.407 19 V N 3.640 123.549 119.914 -0.008 0.000 2.339 19 V HA 0.299 4.419 4.120 0.000 0.000 0.261 19 V C 0.472 176.561 176.094 -0.008 0.000 1.058 19 V CA -0.171 62.123 62.300 -0.010 0.000 0.897 19 V CB 0.312 32.129 31.823 -0.011 0.000 1.052 19 V HN 0.758 nan 8.190 nan 0.000 0.480 20 A N 6.869 129.684 122.820 -0.008 0.000 2.580 20 A HA 0.826 5.146 4.320 0.000 0.000 0.275 20 A C -1.345 176.235 177.584 -0.007 0.000 1.321 20 A CA -1.193 50.840 52.037 -0.006 0.000 0.924 20 A CB -0.088 18.910 19.000 -0.005 0.000 1.512 20 A HN 0.597 nan 8.150 nan 0.000 0.492 21 P HA -0.083 nan 4.420 nan 0.000 0.201 21 P C 1.391 178.687 177.300 -0.007 0.000 1.046 21 P CA 2.143 65.240 63.100 -0.005 0.000 0.942 21 P CB -0.143 31.555 31.700 -0.003 0.000 0.733 22 G N -1.915 106.881 108.800 -0.006 0.000 2.608 22 G HA2 -0.008 3.952 3.960 0.000 0.000 0.210 22 G HA3 -0.008 3.952 3.960 0.000 0.000 0.210 22 G C 0.734 175.628 174.900 -0.010 0.000 1.139 22 G CA -0.071 45.024 45.100 -0.008 0.000 0.812 22 G HN 0.079 nan 8.290 nan 0.000 0.529 23 R N 0.036 120.532 120.500 -0.007 0.000 2.828 23 R HA 0.418 4.758 4.340 0.000 0.000 0.270 23 R C 0.345 176.640 176.300 -0.010 0.000 1.244 23 R CA 0.369 56.464 56.100 -0.007 0.000 1.143 23 R CB -0.149 30.148 30.300 -0.004 0.000 1.128 23 R HN 0.482 nan 8.270 nan 0.000 0.587 24 V N -3.263 116.646 119.914 -0.009 0.000 5.949 24 V HA -0.003 4.117 4.120 0.000 0.000 0.943 24 V C -0.140 175.950 176.094 -0.007 0.000 2.619 24 V CA -1.151 61.144 62.300 -0.010 0.000 4.852 24 V CB -0.667 31.147 31.823 -0.015 0.000 0.290 24 V HN 0.758 nan 8.190 nan 0.000 0.671 25 K N 0.416 120.813 120.400 -0.005 0.000 2.619 25 K HA 0.116 4.436 4.320 0.000 0.000 0.278 25 K C -0.362 176.237 176.600 -0.001 0.000 0.969 25 K CA 0.398 56.684 56.287 -0.002 0.000 1.042 25 K CB 0.923 33.422 32.500 -0.000 0.000 0.845 25 K HN 0.503 nan 8.250 nan 0.000 0.497 26 V N 3.684 123.598 119.914 0.001 0.000 2.349 26 V HA 0.192 4.312 4.120 0.000 0.000 0.284 26 V C 0.100 176.197 176.094 0.005 0.000 1.014 26 V CA -0.841 61.460 62.300 0.002 0.000 0.826 26 V CB 1.254 33.078 31.823 0.001 0.000 1.009 26 V HN 0.667 nan 8.190 nan 0.000 0.431 27 K N 2.886 123.289 120.400 0.005 0.000 2.118 27 K HA 0.796 5.116 4.320 0.000 0.000 0.264 27 K C 0.466 177.072 176.600 0.009 0.000 1.000 27 K CA -0.209 56.083 56.287 0.008 0.000 0.929 27 K CB 1.922 34.426 32.500 0.007 0.000 1.021 27 K HN 0.804 nan 8.250 nan 0.000 0.463 28 G N 1.025 109.833 108.800 0.013 0.000 2.753 28 G HA2 0.256 4.216 3.960 0.000 0.000 0.303 28 G HA3 0.256 4.216 3.960 0.000 0.000 0.303 28 G C -2.323 172.587 174.900 0.017 0.000 1.242 28 G CA -0.683 44.425 45.100 0.014 0.000 0.810 28 G HN 0.309 nan 8.290 nan 0.000 0.515 29 P HA 0.009 nan 4.420 nan 0.000 0.208 29 P C 1.356 178.676 177.300 0.033 0.000 1.195 29 P CA 1.121 64.235 63.100 0.024 0.000 0.927 29 P CB 0.174 31.888 31.700 0.024 0.000 0.778 30 K N 0.083 120.512 120.400 0.048 0.000 2.640 30 K HA 0.117 4.437 4.320 0.000 0.000 0.193 30 K C 1.200 177.822 176.600 0.037 0.000 1.036 30 K CA 0.997 57.318 56.287 0.057 0.000 0.962 30 K CB -1.098 31.459 32.500 0.095 0.000 0.791 30 K HN 0.434 nan 8.250 nan 0.000 0.491 31 G N 0.500 109.317 108.800 0.028 0.000 2.318 31 G HA2 -0.143 3.817 3.960 0.000 0.000 0.367 31 G HA3 -0.143 3.817 3.960 0.000 0.000 0.367 31 G C -1.625 173.285 174.900 0.016 0.000 1.260 31 G CA -0.638 44.473 45.100 0.020 0.000 1.055 31 G HN 0.097 nan 8.290 nan 0.000 0.484 32 E N -0.416 119.791 120.200 0.012 0.000 2.256 32 E HA 0.693 5.043 4.350 0.000 0.000 0.267 32 E C -1.146 175.459 176.600 0.008 0.000 0.892 32 E CA -0.810 55.596 56.400 0.009 0.000 0.775 32 E CB 1.607 31.311 29.700 0.007 0.000 1.207 32 E HN 0.568 nan 8.360 nan 0.000 0.420 33 L N 3.085 124.312 121.223 0.007 0.000 2.406 33 L HA 0.316 4.656 4.340 0.000 0.000 0.272 33 L C -0.186 176.686 176.870 0.003 0.000 0.980 33 L CA -0.813 54.030 54.840 0.005 0.000 0.831 33 L CB 2.025 44.088 42.059 0.007 0.000 1.253 33 L HN 0.436 nan 8.230 nan 0.000 0.406 34 E N 3.679 123.881 120.200 0.002 0.000 1.791 34 E HA 0.115 4.465 4.350 0.000 0.000 0.263 34 E C -0.687 175.913 176.600 -0.000 0.000 1.213 34 E CA -0.068 56.333 56.400 0.001 0.000 0.991 34 E CB 0.986 30.687 29.700 0.001 0.000 1.068 34 E HN 0.204 nan 8.360 nan 0.000 0.417 35 V N 6.572 126.485 119.914 -0.002 0.000 2.288 35 V HA 0.158 4.278 4.120 0.000 0.000 0.266 35 V C -1.666 174.425 176.094 -0.007 0.000 1.048 35 V CA -1.585 60.713 62.300 -0.003 0.000 0.842 35 V CB 0.803 32.623 31.823 -0.004 0.000 1.064 35 V HN 0.401 nan 8.190 nan 0.000 0.472 36 P HA 0.283 nan 4.420 nan 0.000 0.270 36 P C -0.794 176.499 177.300 -0.012 0.000 1.223 36 P CA 0.066 63.162 63.100 -0.007 0.000 0.785 36 P CB 1.679 33.377 31.700 -0.004 0.000 0.923 37 V N -0.140 119.765 119.914 -0.014 0.000 3.012 37 V HA 0.233 4.353 4.120 0.000 0.000 0.307 37 V C 0.233 176.315 176.094 -0.019 0.000 1.166 37 V CA -0.866 61.421 62.300 -0.022 0.000 0.974 37 V CB 1.869 33.673 31.823 -0.032 0.000 1.040 37 V HN 0.678 nan 8.190 nan 0.000 0.428 38 S N 3.022 118.709 115.700 -0.022 0.000 2.537 38 S HA 0.192 4.662 4.470 0.000 0.000 0.286 38 S C -1.479 173.108 174.600 -0.022 0.000 1.299 38 S CA -0.615 57.575 58.200 -0.016 0.000 1.067 38 S CB 0.892 64.084 63.200 -0.013 0.000 0.864 38 S HN 0.632 nan 8.310 nan 0.000 0.494 39 P HA -0.042 nan 4.420 nan 0.000 0.231 39 P C -0.075 177.215 177.300 -0.017 0.000 1.154 39 P CA 0.829 63.923 63.100 -0.010 0.000 0.762 39 P CB 0.073 31.773 31.700 0.001 0.000 0.790 40 E N -1.176 119.006 120.200 -0.029 0.000 2.371 40 E HA 0.223 4.573 4.350 0.000 0.000 0.257 40 E C 1.207 177.756 176.600 -0.084 0.000 1.134 40 E CA -0.159 56.205 56.400 -0.061 0.000 0.919 40 E CB 0.353 29.986 29.700 -0.111 0.000 1.025 40 E HN -0.114 nan 8.360 nan 0.000 0.438 41 M N -0.217 119.323 119.600 -0.100 0.000 3.432 41 M HA -0.339 4.141 4.480 0.000 0.000 0.139 41 M C 0.372 176.645 176.300 -0.046 0.000 0.691 41 M CA 2.255 57.508 55.300 -0.078 0.000 0.639 41 M CB -1.299 31.246 32.600 -0.092 0.000 1.882 41 M HN 0.739 nan 8.290 nan 0.000 0.254 42 R N 0.441 120.915 120.500 -0.043 0.000 3.055 42 R HA 0.011 4.351 4.340 0.000 0.000 0.265 42 R C -0.833 175.451 176.300 -0.027 0.000 0.947 42 R CA 0.433 56.516 56.100 -0.029 0.000 0.652 42 R CB -1.264 29.025 30.300 -0.019 0.000 1.367 42 R HN 0.905 nan 8.270 nan 0.000 0.441 43 V N -0.673 119.221 119.914 -0.034 0.000 2.686 43 V HA 0.779 4.899 4.120 0.000 0.000 0.295 43 V C 0.811 176.891 176.094 -0.023 0.000 1.057 43 V CA -0.501 61.781 62.300 -0.030 0.000 1.012 43 V CB 1.958 33.755 31.823 -0.043 0.000 1.006 43 V HN 0.093 nan 8.190 nan 0.000 0.477 44 V N 2.768 122.672 119.914 -0.017 0.000 3.177 44 V HA 0.356 4.476 4.120 0.000 0.000 0.319 44 V C 0.771 176.857 176.094 -0.013 0.000 1.125 44 V CA -0.560 61.732 62.300 -0.013 0.000 1.029 44 V CB 1.980 33.798 31.823 -0.009 0.000 1.119 44 V HN 0.752 nan 8.190 nan 0.000 0.452 45 V N 1.614 121.522 119.914 -0.010 0.000 3.387 45 V HA 0.027 4.147 4.120 0.000 0.000 0.353 45 V C 0.920 177.010 176.094 -0.006 0.000 1.193 45 V CA -0.134 62.160 62.300 -0.009 0.000 1.379 45 V CB -1.951 29.868 31.823 -0.007 0.000 1.157 45 V HN 0.969 nan 8.190 nan 0.000 0.431 46 E N 1.507 121.704 120.200 -0.006 0.000 2.708 46 E HA -0.082 4.268 4.350 0.000 0.000 0.260 46 E C 0.335 176.934 176.600 -0.002 0.000 0.937 46 E CA 0.533 56.931 56.400 -0.003 0.000 0.953 46 E CB 0.805 30.503 29.700 -0.003 0.000 0.915 46 E HN 0.701 nan 8.360 nan 0.000 0.487 47 E N 1.245 121.444 120.200 -0.001 0.000 4.986 47 E HA -0.251 4.099 4.350 0.000 0.000 0.189 47 E C 0.781 177.380 176.600 -0.001 0.000 1.463 47 E CA 1.093 57.493 56.400 -0.000 0.000 2.419 47 E CB -1.342 28.358 29.700 0.001 0.000 2.049 47 E HN 0.670 nan 8.360 nan 0.000 0.476 48 G N -0.304 108.496 108.800 -0.000 0.000 2.411 48 G HA2 0.169 4.129 3.960 0.000 0.000 0.213 48 G HA3 0.169 4.129 3.960 0.000 0.000 0.213 48 G C 0.796 175.695 174.900 -0.001 0.000 1.166 48 G CA 1.001 46.100 45.100 -0.001 0.000 0.802 48 G HN 0.777 nan 8.290 nan 0.000 0.533 49 V N -1.109 118.805 119.914 -0.001 0.000 2.837 49 V HA 0.736 4.856 4.120 0.000 0.000 0.310 49 V C 0.071 176.163 176.094 -0.003 0.000 1.059 49 V CA -1.351 60.948 62.300 -0.001 0.000 1.004 49 V CB 1.709 33.533 31.823 0.001 0.000 1.045 49 V HN -0.018 nan 8.190 nan 0.000 0.465 50 V N 3.181 123.091 119.914 -0.006 0.000 2.716 50 V HA 0.594 4.714 4.120 0.000 0.000 0.304 50 V C 0.312 176.400 176.094 -0.010 0.000 1.053 50 V CA -0.673 61.621 62.300 -0.011 0.000 0.984 50 V CB 1.327 33.139 31.823 -0.018 0.000 1.021 50 V HN 0.979 nan 8.190 nan 0.000 0.467 51 R N 1.573 122.066 120.500 -0.012 0.000 2.711 51 R HA 0.724 5.064 4.340 0.000 0.000 0.284 51 R C -1.529 174.753 176.300 -0.030 0.000 0.968 51 R CA -0.767 55.330 56.100 -0.005 0.000 0.924 51 R CB 2.304 32.610 30.300 0.009 0.000 1.162 51 R HN 0.514 nan 8.270 nan 0.000 0.465 52 V N 2.676 122.566 119.914 -0.040 0.000 2.370 52 V HA 0.176 4.296 4.120 0.000 0.000 0.279 52 V C 0.467 176.548 176.094 -0.022 0.000 1.029 52 V CA -0.505 61.711 62.300 -0.139 0.000 0.870 52 V CB 1.217 32.733 31.823 -0.512 0.000 0.984 52 V HN 0.731 nan 8.190 nan 0.000 0.451 53 E N 3.675 123.856 120.200 -0.032 0.000 3.136 53 E HA 0.653 5.003 4.350 0.000 0.000 0.271 53 E C -0.279 176.353 176.600 0.054 0.000 1.454 53 E CA -0.603 55.805 56.400 0.014 0.000 1.194 53 E CB 0.512 30.201 29.700 -0.018 0.000 1.175 53 E HN 0.750 nan 8.360 nan 0.000 0.726 54 R N -0.987 119.523 120.500 0.016 0.000 6.482 54 R HA 0.032 4.372 4.340 0.000 0.000 0.275 54 R C -2.866 173.438 176.300 0.007 0.000 0.810 54 R CA -0.674 55.418 56.100 -0.013 0.000 1.650 54 R CB -1.110 29.237 30.300 0.079 0.000 1.270 54 R HN 0.287 nan 8.270 nan 0.000 0.771 55 P HA -0.072 nan 4.420 nan 0.000 0.214 55 P C 0.149 177.500 177.300 0.085 0.000 1.206 55 P CA 0.736 63.871 63.100 0.058 0.000 0.715 55 P CB -0.251 31.507 31.700 0.096 0.000 0.633 56 S N -0.238 115.534 115.700 0.120 0.000 2.587 56 S HA 0.027 4.497 4.470 0.000 0.000 0.252 56 S C 0.015 174.684 174.600 0.115 0.000 1.282 56 S CA -0.072 58.183 58.200 0.091 0.000 0.977 56 S CB -0.595 62.645 63.200 0.067 0.000 1.015 56 S HN 0.250 nan 8.310 nan 0.000 0.557 57 D N 0.719 121.165 120.400 0.077 0.000 2.502 57 D HA 0.380 5.020 4.640 0.000 0.000 0.301 57 D C -0.934 175.397 176.300 0.051 0.000 1.202 57 D CA -0.237 53.806 54.000 0.073 0.000 0.878 57 D CB 0.374 41.192 40.800 0.031 0.000 1.062 57 D HN 0.512 nan 8.370 nan 0.000 0.499 58 E N 0.281 120.513 120.200 0.053 0.000 2.331 58 E HA 0.213 4.563 4.350 0.000 0.000 0.272 58 E C 1.198 177.807 176.600 0.014 0.000 1.036 58 E CA -0.491 55.891 56.400 -0.030 0.000 0.864 58 E CB 1.976 31.556 29.700 -0.198 0.000 1.035 58 E HN 0.122 nan 8.360 nan 0.000 0.408 59 R N 2.236 122.734 120.500 -0.003 0.000 2.139 59 R HA -0.182 4.158 4.340 0.000 0.000 0.243 59 R C 1.469 177.786 176.300 0.027 0.000 1.145 59 R CA 1.514 57.622 56.100 0.013 0.000 0.976 59 R CB 0.140 30.440 30.300 -0.000 0.000 0.866 59 R HN 0.405 nan 8.270 nan 0.000 0.449 60 R N -1.764 118.735 120.500 -0.002 0.000 2.313 60 R HA 0.001 4.341 4.340 0.000 0.000 0.199 60 R C 0.963 177.346 176.300 0.138 0.000 0.958 60 R CA 0.707 56.817 56.100 0.017 0.000 1.047 60 R CB 0.126 30.394 30.300 -0.053 0.000 0.955 60 R HN 0.524 nan 8.270 nan 0.000 0.481 61 H N -0.847 118.236 119.070 0.022 0.000 2.926 61 H HA 0.180 4.736 4.556 0.000 0.000 0.249 61 H C 1.255 176.611 175.328 0.048 0.000 0.963 61 H CA -0.170 55.898 56.048 0.034 0.000 1.158 61 H CB 0.752 30.533 29.762 0.030 0.000 1.445 61 H HN -0.036 nan 8.280 nan 0.000 0.452 62 K N 0.632 121.126 120.400 0.157 0.000 2.360 62 K HA -0.026 4.294 4.320 0.000 0.000 0.201 62 K C 1.479 178.130 176.600 0.084 0.000 1.046 62 K CA 1.136 57.474 56.287 0.085 0.000 0.945 62 K CB 0.216 32.744 32.500 0.045 0.000 0.750 62 K HN 0.075 nan 8.250 nan 0.000 0.464 63 S N 0.622 116.379 115.700 0.095 0.000 2.483 63 S HA 0.143 4.613 4.470 0.000 0.000 0.221 63 S C 1.692 176.342 174.600 0.085 0.000 1.030 63 S CA 0.046 58.293 58.200 0.078 0.000 0.925 63 S CB 0.182 63.418 63.200 0.060 0.000 0.795 63 S HN 0.157 nan 8.310 nan 0.000 0.511 64 L N 1.074 122.356 121.223 0.099 0.000 2.217 64 L HA -0.065 4.275 4.340 0.000 0.000 0.211 64 L C 2.575 179.475 176.870 0.049 0.000 1.107 64 L CA 1.143 56.020 54.840 0.061 0.000 0.783 64 L CB -0.513 41.575 42.059 0.048 0.000 0.919 64 L HN 0.423 nan 8.230 nan 0.000 0.442 65 H N 0.397 119.461 119.070 -0.011 0.000 2.355 65 H HA -0.039 4.517 4.556 0.000 0.000 0.303 65 H C 2.038 177.362 175.328 -0.005 0.000 1.061 65 H CA 1.533 57.570 56.048 -0.018 0.000 1.368 65 H CB -0.012 29.740 29.762 -0.017 0.000 1.412 65 H HN 0.219 nan 8.280 nan 0.000 0.523 66 G N 1.474 110.427 108.800 0.255 0.000 2.469 66 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 66 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 66 G C 1.769 176.719 174.900 0.083 0.000 1.136 66 G CA 0.992 46.193 45.100 0.169 0.000 0.759 66 G HN 0.431 nan 8.290 nan 0.000 0.562 67 L N 0.555 121.808 121.223 0.050 0.000 2.240 67 L HA 0.177 4.517 4.340 0.000 0.000 0.211 67 L C 2.564 179.427 176.870 -0.012 0.000 1.106 67 L CA 2.025 56.876 54.840 0.019 0.000 0.793 67 L CB -0.379 41.691 42.059 0.018 0.000 0.927 67 L HN 0.125 nan 8.230 nan 0.000 0.446 68 T N -1.537 112.988 114.554 -0.049 0.000 3.054 68 T HA -0.033 4.317 4.350 0.000 0.000 0.259 68 T C 1.850 176.477 174.700 -0.121 0.000 1.092 68 T CA 0.529 62.569 62.100 -0.100 0.000 1.121 68 T CB -0.076 68.695 68.868 -0.162 0.000 0.912 68 T HN 0.191 nan 8.240 nan 0.000 0.489 69 R N 1.970 122.404 120.500 -0.110 0.000 2.303 69 R HA -0.065 4.275 4.340 0.000 0.000 0.225 69 R C 1.204 177.493 176.300 -0.019 0.000 1.114 69 R CA 1.299 57.366 56.100 -0.055 0.000 1.007 69 R CB -0.179 30.171 30.300 0.084 0.000 0.861 69 R HN 0.593 nan 8.270 nan 0.000 0.471 70 T N -5.746 108.796 114.554 -0.019 0.000 2.544 70 T HA 0.243 4.593 4.350 0.000 0.000 0.244 70 T C 0.627 175.317 174.700 -0.015 0.000 0.829 70 T CA -0.193 61.903 62.100 -0.008 0.000 1.210 70 T CB 0.105 68.977 68.868 0.006 0.000 1.487 70 T HN -0.046 nan 8.240 nan 0.000 0.488 71 L N -0.936 120.283 121.223 -0.006 0.000 4.749 71 L HA -0.210 4.130 4.340 0.000 0.000 0.383 71 L C 1.339 178.202 176.870 -0.010 0.000 0.807 71 L CA 2.333 57.169 54.840 -0.007 0.000 2.464 71 L CB -1.640 40.412 42.059 -0.011 0.000 0.940 71 L HN 0.814 nan 8.230 nan 0.000 0.659 72 I N -1.813 118.746 120.570 -0.019 0.000 2.867 72 I HA 0.033 4.203 4.170 0.000 0.000 0.265 72 I C 2.199 178.308 176.117 -0.013 0.000 1.162 72 I CA 0.825 62.113 61.300 -0.020 0.000 1.471 72 I CB -0.167 37.813 38.000 -0.034 0.000 1.123 72 I HN 0.425 nan 8.210 nan 0.000 0.440 73 A N 0.855 123.668 122.820 -0.012 0.000 2.014 73 A HA -0.098 4.222 4.320 0.000 0.000 0.218 73 A C 1.874 179.460 177.584 0.002 0.000 1.163 73 A CA 1.172 53.206 52.037 -0.004 0.000 0.652 73 A CB -0.376 18.622 19.000 -0.002 0.000 0.808 73 A HN 0.381 nan 8.150 nan 0.000 0.449 74 N N 0.250 118.952 118.700 0.003 0.000 2.415 74 N HA 0.032 4.772 4.740 0.000 0.000 0.176 74 N C 1.561 177.076 175.510 0.010 0.000 1.042 74 N CA 1.010 54.066 53.050 0.009 0.000 0.902 74 N CB -0.174 38.319 38.487 0.011 0.000 0.986 74 N HN 0.434 nan 8.380 nan 0.000 0.447 75 A N 0.457 123.279 122.820 0.005 0.000 2.235 75 A HA 0.108 4.428 4.320 0.000 0.000 0.208 75 A C 2.050 179.637 177.584 0.006 0.000 1.172 75 A CA 0.445 52.485 52.037 0.005 0.000 0.786 75 A CB -0.026 18.974 19.000 -0.000 0.000 0.804 75 A HN 0.039 nan 8.150 nan 0.000 0.479 76 V N -0.461 119.457 119.914 0.006 0.000 2.602 76 V HA -0.075 4.045 4.120 0.000 0.000 0.235 76 V C 2.064 178.164 176.094 0.010 0.000 1.087 76 V CA 1.473 63.777 62.300 0.006 0.000 1.117 76 V CB -0.475 31.350 31.823 0.002 0.000 0.820 76 V HN 0.445 nan 8.190 nan 0.000 0.490 77 K N 0.907 121.314 120.400 0.011 0.000 2.360 77 K HA -0.092 4.228 4.320 0.000 0.000 0.201 77 K C 2.026 178.641 176.600 0.026 0.000 1.046 77 K CA 1.271 57.566 56.287 0.015 0.000 0.940 77 K CB -0.496 32.014 32.500 0.016 0.000 0.748 77 K HN 0.547 nan 8.250 nan 0.000 0.465 78 G N 1.414 110.230 108.800 0.027 0.000 2.418 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 78 G C 1.615 176.543 174.900 0.046 0.000 1.158 78 G CA 1.093 46.216 45.100 0.037 0.000 0.771 78 G HN 0.284 nan 8.290 nan 0.000 0.545 79 V N -1.924 118.010 119.914 0.032 0.000 2.871 79 V HA 0.118 4.238 4.120 0.000 0.000 0.256 79 V C 1.934 178.047 176.094 0.031 0.000 1.082 79 V CA 1.843 64.163 62.300 0.033 0.000 1.105 79 V CB -0.064 31.771 31.823 0.020 0.000 0.713 79 V HN 0.134 nan 8.190 nan 0.000 0.473 80 S N 0.380 116.092 115.700 0.021 0.000 2.685 80 S HA 0.337 4.807 4.470 0.000 0.000 0.240 80 S C -0.355 174.239 174.600 -0.010 0.000 0.967 80 S CA 0.009 58.209 58.200 0.001 0.000 1.009 80 S CB -0.642 62.554 63.200 -0.006 0.000 0.776 80 S HN 0.775 nan 8.310 nan 0.000 0.467 81 E N -0.025 120.197 120.200 0.036 0.000 5.797 81 E HA -0.095 4.255 4.350 0.000 0.000 0.179 81 E C 0.462 177.138 176.600 0.127 0.000 1.242 81 E CA 0.618 57.066 56.400 0.079 0.000 1.321 81 E CB -1.542 28.033 29.700 -0.209 0.000 0.988 81 E HN 0.403 nan 8.360 nan 0.000 0.340 82 G N 1.200 110.107 108.800 0.179 0.000 3.383 82 G HA2 0.068 4.028 3.960 0.000 0.000 0.251 82 G HA3 0.068 4.028 3.960 0.000 0.000 0.251 82 G C 0.814 175.811 174.900 0.161 0.000 1.203 82 G CA -0.303 44.870 45.100 0.122 0.000 0.852 82 G HN 0.320 nan 8.290 nan 0.000 0.531 83 Y N 2.734 123.021 120.300 -0.022 0.000 1.681 83 Y HA -0.270 4.280 4.550 0.000 0.000 0.166 83 Y C 2.464 178.337 175.900 -0.045 0.000 0.885 83 Y CA 1.329 59.409 58.100 -0.034 0.000 0.810 83 Y CB -1.075 37.368 38.460 -0.028 0.000 0.765 83 Y HN 0.533 nan 8.280 nan 0.000 0.630 84 S N -0.398 115.409 115.700 0.178 0.000 2.991 84 S HA -0.444 4.026 4.470 0.000 0.000 0.630 84 S C 0.328 174.915 174.600 -0.021 0.000 3.057 84 S CA 1.154 59.392 58.200 0.062 0.000 3.520 84 S CB -1.181 62.047 63.200 0.047 0.000 0.309 84 S HN 0.867 nan 8.310 nan 0.000 1.629 85 K N 0.063 120.419 120.400 -0.072 0.000 5.261 85 K HA -0.132 4.188 4.320 0.000 0.000 0.544 85 K C -0.851 175.639 176.600 -0.184 0.000 1.225 85 K CA 1.082 57.266 56.287 -0.171 0.000 1.394 85 K CB -1.507 30.877 32.500 -0.194 0.000 1.786 85 K HN 0.940 nan 8.250 nan 0.000 0.389 86 E N 4.150 124.222 120.200 -0.213 0.000 2.275 86 E HA 0.493 4.843 4.350 0.000 0.000 0.270 86 E C -0.810 175.672 176.600 -0.196 0.000 0.882 86 E CA -0.913 55.397 56.400 -0.150 0.000 0.758 86 E CB 1.504 31.164 29.700 -0.067 0.000 1.195 86 E HN 0.280 nan 8.360 nan 0.000 0.419 87 L N 2.158 123.314 121.223 -0.112 0.000 2.386 87 L HA 0.463 4.803 4.340 0.000 0.000 0.271 87 L C -0.674 176.226 176.870 0.050 0.000 0.993 87 L CA -1.370 53.441 54.840 -0.048 0.000 0.819 87 L CB 1.646 43.678 42.059 -0.046 0.000 1.294 87 L HN 0.348 nan 8.230 nan 0.000 0.414 88 L N 3.710 125.009 121.223 0.126 0.000 2.275 88 L HA 0.258 4.598 4.340 0.000 0.000 0.288 88 L C 0.909 177.918 176.870 0.233 0.000 1.046 88 L CA -0.246 54.678 54.840 0.140 0.000 0.805 88 L CB 0.969 43.083 42.059 0.091 0.000 1.193 88 L HN 0.683 nan 8.230 nan 0.000 0.426 89 I N 0.944 121.620 120.570 0.176 0.000 2.286 89 I HA 0.009 4.179 4.170 0.000 0.000 0.245 89 I C 1.226 177.498 176.117 0.258 0.000 1.104 89 I CA 0.473 61.904 61.300 0.217 0.000 1.397 89 I CB -0.421 37.682 38.000 0.173 0.000 1.072 89 I HN 0.508 nan 8.210 nan 0.000 0.417 90 K N 1.048 121.551 120.400 0.171 0.000 2.238 90 K HA -0.203 4.117 4.320 0.000 0.000 0.375 90 K C 0.661 177.289 176.600 0.046 0.000 1.602 90 K CA 1.766 58.117 56.287 0.107 0.000 0.888 90 K CB -1.842 30.739 32.500 0.136 0.000 1.136 90 K HN 1.281 nan 8.250 nan 0.000 0.859 91 G N -0.509 108.251 108.800 -0.067 0.000 2.797 91 G HA2 -0.237 3.723 3.960 0.000 0.000 0.686 91 G HA3 -0.237 3.723 3.960 0.000 0.000 0.686 91 G C 1.116 175.924 174.900 -0.153 0.000 1.452 91 G CA 0.039 44.963 45.100 -0.294 0.000 0.986 91 G HN 0.495 nan 8.290 nan 0.000 0.595 92 I N 2.081 122.571 120.570 -0.134 0.000 2.107 92 I HA -0.079 4.091 4.170 0.000 0.000 0.204 92 I C 2.682 178.873 176.117 0.123 0.000 1.033 92 I CA 1.654 62.954 61.300 0.001 0.000 1.346 92 I CB -0.651 37.348 38.000 -0.000 0.000 1.111 92 I HN 0.779 nan 8.210 nan 0.000 0.395 93 G N 0.596 109.518 108.800 0.203 0.000 3.266 93 G HA2 0.020 3.980 3.960 0.000 0.000 0.238 93 G HA3 0.020 3.980 3.960 0.000 0.000 0.238 93 G C -0.658 174.476 174.900 0.390 0.000 1.076 93 G CA 0.181 45.427 45.100 0.243 0.000 1.804 93 G HN 0.166 nan 8.290 nan 0.000 0.600 94 Y N -0.307 119.996 120.300 0.004 0.000 2.446 94 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 94 Y C 0.585 176.496 175.900 0.017 0.000 0.984 94 Y CA -1.633 56.470 58.100 0.005 0.000 1.058 94 Y CB 2.063 40.529 38.460 0.010 0.000 1.220 94 Y HN 0.602 nan 8.280 nan 0.000 0.455 95 R N 0.855 121.418 120.500 0.106 0.000 3.084 95 R HA 0.892 5.232 4.340 0.000 0.000 0.280 95 R C -2.241 174.079 176.300 0.033 0.000 0.935 95 R CA -1.151 54.995 56.100 0.076 0.000 0.815 95 R CB 0.604 30.941 30.300 0.062 0.000 1.457 95 R HN 0.849 nan 8.270 nan 0.000 0.499 96 A N 0.669 123.510 122.820 0.035 0.000 2.513 96 A HA 0.594 4.915 4.320 0.000 0.000 0.296 96 A C -0.568 177.029 177.584 0.022 0.000 1.052 96 A CA -0.878 51.173 52.037 0.024 0.000 0.714 96 A CB 1.846 20.869 19.000 0.038 0.000 1.279 96 A HN 0.703 nan 8.150 nan 0.000 0.397 97 R N -0.277 120.228 120.500 0.008 0.000 1.451 97 R HA 0.451 4.791 4.340 0.000 0.000 0.066 97 R C -0.260 176.043 176.300 0.006 0.000 0.461 97 R CA 0.481 56.584 56.100 0.004 0.000 2.066 97 R CB -0.055 30.241 30.300 -0.007 0.000 0.491 97 R HN 0.876 nan 8.270 nan 0.000 0.765 98 L N -0.392 120.827 121.223 -0.008 0.000 3.119 98 L HA 0.123 4.463 4.340 0.000 0.000 0.362 98 L C -1.431 175.422 176.870 -0.028 0.000 1.251 98 L CA 0.093 54.925 54.840 -0.013 0.000 0.931 98 L CB 0.295 42.362 42.059 0.014 0.000 1.173 98 L HN 0.107 nan 8.230 nan 0.000 0.547 99 V N 2.361 122.253 119.914 -0.037 0.000 2.536 99 V HA 0.380 4.500 4.120 0.000 0.000 0.287 99 V C 1.699 177.764 176.094 -0.048 0.000 0.979 99 V CA 1.658 63.936 62.300 -0.037 0.000 1.161 99 V CB -0.932 30.868 31.823 -0.037 0.000 0.915 99 V HN 0.914 nan 8.190 nan 0.000 0.467 100 G N 5.278 114.059 108.800 -0.033 0.000 2.509 100 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 100 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 100 G C 0.617 175.497 174.900 -0.032 0.000 1.152 100 G CA 0.551 45.631 45.100 -0.032 0.000 0.951 100 G HN 0.740 nan 8.290 nan 0.000 0.559 101 R N 1.015 121.489 120.500 -0.044 0.000 2.362 101 R HA 0.618 4.958 4.340 0.000 0.000 0.227 101 R C 1.276 177.514 176.300 -0.104 0.000 0.905 101 R CA 1.285 57.368 56.100 -0.029 0.000 1.067 101 R CB -0.256 30.042 30.300 -0.004 0.000 1.078 101 R HN 1.039 nan 8.270 nan 0.000 0.516 102 A N 0.731 123.438 122.820 -0.189 0.000 2.263 102 A HA 0.625 4.945 4.320 0.000 0.000 0.318 102 A C -0.689 176.724 177.584 -0.286 0.000 1.111 102 A CA -0.832 50.970 52.037 -0.391 0.000 0.901 102 A CB 0.647 19.462 19.000 -0.308 0.000 1.280 102 A HN 0.338 nan 8.150 nan 0.000 0.503 103 L N -1.907 119.120 121.223 -0.328 0.000 2.408 103 L HA 0.759 5.099 4.340 0.000 0.000 0.268 103 L C -0.579 176.236 176.870 -0.091 0.000 0.986 103 L CA -0.524 54.234 54.840 -0.136 0.000 0.820 103 L CB 1.896 43.932 42.059 -0.039 0.000 1.303 103 L HN 0.796 nan 8.230 nan 0.000 0.411 104 E N 3.560 123.733 120.200 -0.045 0.000 2.197 104 E HA 0.446 4.796 4.350 0.000 0.000 0.281 104 E C -1.517 175.079 176.600 -0.006 0.000 0.995 104 E CA -0.808 55.578 56.400 -0.024 0.000 0.808 104 E CB 1.531 31.219 29.700 -0.019 0.000 1.093 104 E HN 0.566 nan 8.360 nan 0.000 0.394 105 L N 3.775 125.001 121.223 0.005 0.000 2.329 105 L HA 0.361 4.701 4.340 0.000 0.000 0.279 105 L C 0.262 177.124 176.870 -0.014 0.000 1.014 105 L CA -0.338 54.501 54.840 -0.001 0.000 0.814 105 L CB 1.617 43.687 42.059 0.018 0.000 1.257 105 L HN 0.750 nan 8.230 nan 0.000 0.424 106 T N -1.264 113.245 114.554 -0.075 0.000 3.624 106 T HA 0.248 4.598 4.350 0.000 0.000 0.244 106 T C -0.063 174.454 174.700 -0.304 0.000 1.063 106 T CA -0.465 61.570 62.100 -0.109 0.000 1.252 106 T CB -0.223 68.601 68.868 -0.073 0.000 1.021 106 T HN 0.265 nan 8.240 nan 0.000 0.590 107 V N -0.478 119.165 119.914 -0.452 0.000 2.299 107 V HA 0.764 4.884 4.120 0.000 0.000 0.255 107 V C 1.470 176.858 176.094 -1.176 0.000 1.100 107 V CA 0.285 61.911 62.300 -1.123 0.000 0.938 107 V CB -0.426 30.946 31.823 -0.751 0.000 1.139 107 V HN 0.826 nan 8.190 nan 0.000 0.490 108 G N 4.145 112.339 108.800 -1.009 0.000 2.530 108 G HA2 -0.320 3.640 3.960 0.000 0.000 0.247 108 G HA3 -0.320 3.640 3.960 0.000 0.000 0.247 108 G C -0.127 174.650 174.900 -0.205 0.000 1.067 108 G CA 0.755 45.615 45.100 -0.401 0.000 0.650 108 G HN 0.719 nan 8.290 nan 0.000 0.531 109 F N 2.853 122.737 119.950 -0.109 0.000 2.466 109 F HA 0.431 4.958 4.527 0.000 0.000 0.363 109 F C 2.012 177.802 175.800 -0.017 0.000 1.109 109 F CA -0.417 57.560 58.000 -0.038 0.000 1.161 109 F CB 0.920 39.903 39.000 -0.030 0.000 1.117 109 F HN 0.251 nan 8.300 nan 0.000 0.539 110 S N 1.634 117.456 115.700 0.203 0.000 2.408 110 S HA -0.319 4.151 4.470 0.000 0.000 0.241 110 S C 0.705 175.375 174.600 0.118 0.000 1.080 110 S CA 1.661 59.933 58.200 0.120 0.000 1.109 110 S CB -1.034 62.231 63.200 0.107 0.000 0.966 110 S HN 0.745 nan 8.310 nan 0.000 0.449 111 H N 3.830 122.934 119.070 0.056 0.000 2.595 111 H HA 0.436 4.992 4.556 0.000 0.000 0.313 111 H C -2.450 172.899 175.328 0.036 0.000 1.023 111 H CA -2.545 53.519 56.048 0.025 0.000 1.218 111 H CB 0.852 30.614 29.762 -0.001 0.000 1.403 111 H HN 0.167 nan 8.280 nan 0.000 0.477 112 P HA -0.148 nan 4.420 nan 0.000 0.271 112 P C -0.587 176.824 177.300 0.185 0.000 1.212 112 P CA 0.015 63.207 63.100 0.152 0.000 0.788 112 P CB 0.879 32.607 31.700 0.046 0.000 0.865 113 V N 1.370 121.347 119.914 0.106 0.000 2.427 113 V HA 0.107 4.227 4.120 0.000 0.000 0.286 113 V C 0.752 176.861 176.094 0.025 0.000 1.034 113 V CA -0.573 61.766 62.300 0.065 0.000 0.893 113 V CB 1.787 33.657 31.823 0.077 0.000 0.982 113 V HN 0.243 nan 8.190 nan 0.000 0.452 114 V N 5.706 125.622 119.914 0.003 0.000 2.112 114 V HA 0.057 4.177 4.120 0.000 0.000 0.271 114 V C 0.693 176.754 176.094 -0.055 0.000 1.465 114 V CA -0.100 62.184 62.300 -0.028 0.000 1.419 114 V CB 0.854 32.662 31.823 -0.025 0.000 1.409 114 V HN 0.742 nan 8.190 nan 0.000 0.495 115 V N 2.196 122.071 119.914 -0.064 0.000 2.000 115 V HA -0.011 4.109 4.120 0.000 0.000 0.257 115 V C 1.263 177.238 176.094 -0.199 0.000 1.801 115 V CA 0.270 62.520 62.300 -0.084 0.000 1.713 115 V CB -0.998 30.796 31.823 -0.048 0.000 1.531 115 V HN 0.763 nan 8.190 nan 0.000 0.493 116 E N 4.354 124.465 120.200 -0.150 0.000 2.653 116 E HA -0.047 4.303 4.350 0.000 0.000 0.264 116 E C -2.091 174.391 176.600 -0.197 0.000 0.949 116 E CA -0.852 55.445 56.400 -0.172 0.000 0.953 116 E CB 0.891 30.538 29.700 -0.088 0.000 0.925 116 E HN 0.367 nan 8.360 nan 0.000 0.475 117 P HA 0.317 nan 4.420 nan 0.000 0.290 117 P C -2.548 174.800 177.300 0.079 0.000 1.276 117 P CA -1.432 61.616 63.100 -0.086 0.000 0.808 117 P CB 1.094 32.674 31.700 -0.200 0.000 0.966 118 P HA 0.205 nan 4.420 nan 0.000 0.279 118 P C -0.246 177.104 177.300 0.083 0.000 1.282 118 P CA -0.285 62.872 63.100 0.094 0.000 0.788 118 P CB 1.121 32.876 31.700 0.092 0.000 1.139 119 E N -1.210 119.019 120.200 0.048 0.000 2.319 119 E HA 0.379 4.729 4.350 0.000 0.000 0.268 119 E C 0.601 177.216 176.600 0.025 0.000 1.050 119 E CA -0.062 56.359 56.400 0.035 0.000 0.878 119 E CB 0.022 29.734 29.700 0.021 0.000 1.066 119 E HN 0.776 nan 8.360 nan 0.000 0.406 120 G N 2.777 111.586 108.800 0.015 0.000 2.157 120 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 120 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 120 G C 0.035 174.922 174.900 -0.022 0.000 0.982 120 G CA 0.184 45.283 45.100 -0.001 0.000 0.650 120 G HN 0.492 nan 8.290 nan 0.000 0.527 121 I N -0.646 119.914 120.570 -0.016 0.000 2.842 121 I HA 0.406 4.576 4.170 0.000 0.000 0.296 121 I C -0.595 175.519 176.117 -0.006 0.000 1.538 121 I CA -0.719 60.541 61.300 -0.066 0.000 0.994 121 I CB 2.297 40.226 38.000 -0.119 0.000 1.372 121 I HN 0.062 nan 8.210 nan 0.000 0.478 122 T N 3.410 117.926 114.554 -0.062 0.000 2.916 122 T HA 0.652 5.002 4.350 0.000 0.000 0.292 122 T C -1.055 173.666 174.700 0.035 0.000 1.055 122 T CA -0.428 61.723 62.100 0.085 0.000 1.009 122 T CB 1.335 70.223 68.868 0.033 0.000 1.118 122 T HN 0.111 nan 8.240 nan 0.000 0.497 123 F N 1.501 121.412 119.950 -0.064 0.000 2.422 123 F HA 0.523 5.050 4.527 0.000 0.000 0.333 123 F C 0.899 176.675 175.800 -0.040 0.000 1.095 123 F CA -1.011 56.957 58.000 -0.053 0.000 1.038 123 F CB 1.097 40.077 39.000 -0.034 0.000 1.156 123 F HN 0.435 nan 8.300 nan 0.000 0.483 124 E N 0.950 121.219 120.200 0.115 0.000 2.277 124 E HA 0.672 5.022 4.350 0.000 0.000 0.266 124 E C -1.370 175.278 176.600 0.080 0.000 0.901 124 E CA -0.938 55.508 56.400 0.077 0.000 0.782 124 E CB 2.958 32.683 29.700 0.042 0.000 1.228 124 E HN 0.288 nan 8.360 nan 0.000 0.424 125 V N 3.149 123.102 119.914 0.065 0.000 2.467 125 V HA 0.189 4.309 4.120 0.000 0.000 0.260 125 V C -2.344 173.776 176.094 0.042 0.000 0.963 125 V CA -1.256 61.078 62.300 0.056 0.000 0.856 125 V CB 0.956 32.812 31.823 0.055 0.000 1.087 125 V HN 0.536 nan 8.190 nan 0.000 0.467 126 P HA 0.305 nan 4.420 nan 0.000 0.273 126 P C 0.009 177.327 177.300 0.029 0.000 1.319 126 P CA 0.676 63.795 63.100 0.032 0.000 0.885 126 P CB 0.355 32.073 31.700 0.030 0.000 1.015 127 E N 2.448 122.664 120.200 0.027 0.000 8.611 127 E HA -0.102 4.248 4.350 0.000 0.000 0.530 127 E C -2.434 174.183 176.600 0.029 0.000 1.374 127 E CA -0.697 55.718 56.400 0.025 0.000 2.535 127 E CB -1.631 28.083 29.700 0.023 0.000 0.980 127 E HN 0.358 nan 8.360 nan 0.000 0.262 128 P HA -0.009 nan 4.420 nan 0.000 0.244 128 P C 0.150 177.474 177.300 0.041 0.000 1.632 128 P CA 0.694 63.813 63.100 0.031 0.000 0.944 128 P CB 0.100 31.816 31.700 0.026 0.000 1.569 129 T N -3.693 110.887 114.554 0.043 0.000 3.413 129 T HA 0.166 4.516 4.350 0.000 0.000 0.187 129 T C 0.988 175.722 174.700 0.057 0.000 0.961 129 T CA -0.297 61.835 62.100 0.054 0.000 1.085 129 T CB 0.046 68.942 68.868 0.047 0.000 1.345 129 T HN -0.087 nan 8.240 nan 0.000 0.326 130 R N 0.959 121.486 120.500 0.045 0.000 2.811 130 R HA 0.441 4.781 4.340 0.000 0.000 0.265 130 R C -1.399 174.926 176.300 0.040 0.000 1.026 130 R CA 0.194 56.319 56.100 0.040 0.000 1.142 130 R CB 0.101 30.418 30.300 0.027 0.000 1.027 130 R HN 0.367 nan 8.270 nan 0.000 0.465 131 V N 4.408 124.340 119.914 0.031 0.000 2.655 131 V HA 0.359 4.479 4.120 0.000 0.000 0.301 131 V C -0.602 175.487 176.094 -0.009 0.000 1.082 131 V CA -0.835 61.484 62.300 0.031 0.000 0.899 131 V CB 1.842 33.701 31.823 0.060 0.000 1.014 131 V HN 0.848 nan 8.190 nan 0.000 0.429 132 R N 2.986 123.480 120.500 -0.010 0.000 2.782 132 R HA 0.935 5.275 4.340 0.000 0.000 0.258 132 R C -1.384 174.844 176.300 -0.119 0.000 1.055 132 R CA -1.005 55.060 56.100 -0.057 0.000 1.065 132 R CB 2.209 32.502 30.300 -0.012 0.000 1.172 132 R HN 0.387 nan 8.270 nan 0.000 0.510 133 V N 1.166 120.947 119.914 -0.222 0.000 2.818 133 V HA 0.071 4.191 4.120 0.000 0.000 0.256 133 V C -0.608 175.261 176.094 -0.375 0.000 0.925 133 V CA -0.821 61.238 62.300 -0.401 0.000 0.908 133 V CB 1.379 32.738 31.823 -0.773 0.000 1.052 133 V HN 0.842 nan 8.190 nan 0.000 0.498 134 S N 2.712 118.169 115.700 -0.405 0.000 2.702 134 S HA 0.295 4.765 4.470 0.000 0.000 0.314 134 S C 0.759 175.080 174.600 -0.466 0.000 1.244 134 S CA 0.810 58.601 58.200 -0.682 0.000 1.058 134 S CB 0.483 63.039 63.200 -1.073 0.000 0.783 134 S HN 1.050 nan 8.310 nan 0.000 0.503 135 G N 1.966 110.562 108.800 -0.339 0.000 2.530 135 G HA2 0.577 4.537 3.960 0.000 0.000 0.316 135 G HA3 0.577 4.537 3.960 0.000 0.000 0.316 135 G C 0.441 175.299 174.900 -0.070 0.000 1.298 135 G CA -0.819 44.179 45.100 -0.170 0.000 0.948 135 G HN 0.658 nan 8.290 nan 0.000 0.486 136 I N 0.661 121.201 120.570 -0.050 0.000 2.339 136 I HA 0.004 4.174 4.170 0.000 0.000 0.245 136 I C 1.909 178.034 176.117 0.012 0.000 1.096 136 I CA 0.223 61.525 61.300 0.003 0.000 1.408 136 I CB 0.029 38.028 38.000 -0.002 0.000 1.092 136 I HN 0.428 nan 8.210 nan 0.000 0.423 137 D N 1.091 121.489 120.400 -0.003 0.000 1.794 137 D HA -0.138 4.502 4.640 0.000 0.000 0.292 137 D C 1.426 177.732 176.300 0.009 0.000 1.061 137 D CA 1.383 55.384 54.000 0.003 0.000 0.940 137 D CB 0.556 41.354 40.800 -0.003 0.000 1.238 137 D HN 0.030 nan 8.370 nan 0.000 0.432 138 K N -1.963 118.442 120.400 0.008 0.000 2.963 138 K HA -0.067 4.253 4.320 0.000 0.000 0.194 138 K C 1.534 178.145 176.600 0.017 0.000 2.210 138 K CA 0.904 57.200 56.287 0.016 0.000 1.462 138 K CB -0.807 31.703 32.500 0.018 0.000 2.492 138 K HN 0.168 nan 8.250 nan 0.000 0.563 139 Q N 1.227 121.036 119.800 0.014 0.000 2.163 139 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 139 Q C 1.700 177.709 176.000 0.015 0.000 0.954 139 Q CA 1.684 57.497 55.803 0.017 0.000 0.851 139 Q CB -0.148 28.598 28.738 0.014 0.000 0.928 139 Q HN 0.302 nan 8.270 nan 0.000 0.459 140 K N 0.335 120.739 120.400 0.006 0.000 2.365 140 K HA -0.022 4.298 4.320 0.000 0.000 0.199 140 K C 1.299 177.891 176.600 -0.014 0.000 1.045 140 K CA 0.777 57.064 56.287 -0.000 0.000 0.962 140 K CB 0.152 32.649 32.500 -0.004 0.000 0.759 140 K HN 0.166 nan 8.250 nan 0.000 0.469 141 V N 0.386 120.292 119.914 -0.014 0.000 2.251 141 V HA -0.119 4.001 4.120 0.000 0.000 0.233 141 V C 2.298 178.388 176.094 -0.007 0.000 1.041 141 V CA 2.033 64.313 62.300 -0.033 0.000 1.000 141 V CB -1.149 30.664 31.823 -0.018 0.000 0.643 141 V HN 0.514 nan 8.190 nan 0.000 0.460 142 G N -0.657 108.168 108.800 0.041 0.000 2.605 142 G HA2 -0.381 3.579 3.960 0.000 0.000 0.222 142 G HA3 -0.381 3.579 3.960 0.000 0.000 0.222 142 G C 1.425 176.388 174.900 0.104 0.000 1.092 142 G CA 1.444 46.611 45.100 0.112 0.000 0.730 142 G HN 0.556 nan 8.290 nan 0.000 0.588 143 Q N 0.600 120.431 119.800 0.052 0.000 1.891 143 Q HA -0.106 4.234 4.340 0.000 0.000 0.214 143 Q C 2.651 178.683 176.000 0.054 0.000 0.995 143 Q CA 2.364 58.195 55.803 0.047 0.000 0.866 143 Q CB -0.986 27.768 28.738 0.027 0.000 0.931 143 Q HN 0.222 nan 8.270 nan 0.000 0.422 144 V N 1.403 121.330 119.914 0.022 0.000 2.370 144 V HA -0.337 3.784 4.120 0.000 0.000 0.252 144 V C 2.400 178.504 176.094 0.016 0.000 1.068 144 V CA 2.083 64.394 62.300 0.019 0.000 1.061 144 V CB -1.688 30.112 31.823 -0.038 0.000 0.656 144 V HN 0.578 nan 8.190 nan 0.000 0.455 145 A N 0.078 122.889 122.820 -0.016 0.000 1.877 145 A HA -0.129 4.191 4.320 0.000 0.000 0.216 145 A C 2.447 180.102 177.584 0.118 0.000 1.186 145 A CA 2.265 54.272 52.037 -0.049 0.000 0.620 145 A CB -0.848 18.053 19.000 -0.166 0.000 0.822 145 A HN 0.613 nan 8.150 nan 0.000 0.443 146 A N 0.214 123.193 122.820 0.264 0.000 1.930 146 A HA -0.193 4.127 4.320 0.000 0.000 0.217 146 A C 1.794 179.473 177.584 0.158 0.000 1.175 146 A CA 1.519 53.725 52.037 0.282 0.000 0.627 146 A CB -0.924 18.182 19.000 0.176 0.000 0.815 146 A HN 0.738 nan 8.150 nan 0.000 0.443 147 N N -0.253 118.517 118.700 0.116 0.000 2.443 147 N HA -0.105 4.635 4.740 0.000 0.000 0.184 147 N C 1.065 176.639 175.510 0.106 0.000 1.037 147 N CA 0.967 54.074 53.050 0.095 0.000 0.896 147 N CB -0.074 38.464 38.487 0.085 0.000 0.959 147 N HN 0.404 nan 8.380 nan 0.000 0.442 148 I N 0.215 120.855 120.570 0.116 0.000 2.927 148 I HA -0.019 4.151 4.170 0.000 0.000 0.268 148 I C 2.283 178.466 176.117 0.111 0.000 1.153 148 I CA 0.551 61.921 61.300 0.117 0.000 1.459 148 I CB -0.940 37.130 38.000 0.117 0.000 1.149 148 I HN 0.048 nan 8.210 nan 0.000 0.443 149 R N 1.848 122.428 120.500 0.134 0.000 2.081 149 R HA -0.084 4.256 4.340 0.000 0.000 0.235 149 R C 2.219 178.571 176.300 0.087 0.000 1.131 149 R CA 1.653 57.834 56.100 0.135 0.000 0.960 149 R CB -0.072 30.385 30.300 0.261 0.000 0.856 149 R HN 0.269 nan 8.270 nan 0.000 0.436 150 A N 0.958 123.834 122.820 0.093 0.000 2.121 150 A HA -0.061 4.259 4.320 0.000 0.000 0.218 150 A C 1.882 179.524 177.584 0.097 0.000 1.154 150 A CA 0.749 52.830 52.037 0.074 0.000 0.679 150 A CB -0.329 18.711 19.000 0.067 0.000 0.795 150 A HN 0.291 nan 8.150 nan 0.000 0.458 151 I N -0.955 119.684 120.570 0.114 0.000 2.530 151 I HA -0.053 4.117 4.170 0.000 0.000 0.257 151 I C 0.672 176.910 176.117 0.202 0.000 1.179 151 I CA 1.140 62.542 61.300 0.170 0.000 1.440 151 I CB -0.704 37.387 38.000 0.152 0.000 1.087 151 I HN 0.120 nan 8.210 nan 0.000 0.440 152 R N 1.831 122.384 120.500 0.089 0.000 2.605 152 R HA 0.108 4.448 4.340 0.000 0.000 0.291 152 R C -0.630 175.664 176.300 -0.010 0.000 1.226 152 R CA -0.726 55.380 56.100 0.010 0.000 0.981 152 R CB 1.302 31.577 30.300 -0.040 0.000 1.215 152 R HN 0.108 nan 8.270 nan 0.000 0.428 153 K N 4.415 124.819 120.400 0.005 0.000 2.476 153 K HA -0.079 4.241 4.320 0.000 0.000 0.273 153 K C -1.796 174.747 176.600 -0.094 0.000 1.056 153 K CA -0.202 56.071 56.287 -0.024 0.000 1.150 153 K CB 0.190 32.686 32.500 -0.007 0.000 0.838 153 K HN 0.189 nan 8.250 nan 0.000 0.486 154 P HA -0.230 nan 4.420 nan 0.000 0.219 154 P C 0.562 177.719 177.300 -0.238 0.000 1.158 154 P CA 1.674 64.611 63.100 -0.272 0.000 0.895 154 P CB 0.154 31.772 31.700 -0.138 0.000 0.792 155 S N -2.783 112.859 115.700 -0.098 0.000 2.748 155 S HA 0.714 5.184 4.470 0.000 0.000 0.299 155 S C -0.543 174.018 174.600 -0.065 0.000 1.119 155 S CA -0.179 57.984 58.200 -0.063 0.000 0.997 155 S CB 0.802 63.928 63.200 -0.123 0.000 1.223 155 S HN 0.056 nan 8.310 nan 0.000 0.541 156 A N 0.847 123.627 122.820 -0.067 0.000 2.089 156 A HA 0.335 4.655 4.320 0.000 0.000 0.232 156 A C -0.362 177.248 177.584 0.042 0.000 2.448 156 A CA -0.262 51.766 52.037 -0.016 0.000 1.981 156 A CB -1.222 17.773 19.000 -0.008 0.000 0.555 156 A HN 1.424 nan 8.150 nan 0.000 0.915 157 Y N 1.259 121.413 120.300 -0.243 0.000 3.825 157 Y HA -0.263 4.287 4.550 0.000 0.000 0.221 157 Y C 0.390 176.133 175.900 -0.261 0.000 1.195 157 Y CA 1.870 59.788 58.100 -0.303 0.000 1.699 157 Y CB -2.444 35.953 38.460 -0.104 0.000 1.531 157 Y HN 1.204 nan 8.280 nan 0.000 0.640 158 H N -2.128 117.068 119.070 0.209 0.000 4.861 158 H HA -0.027 4.529 4.556 0.000 0.000 0.261 158 H C 0.934 176.314 175.328 0.086 0.000 0.539 158 H CA 1.536 57.674 56.048 0.150 0.000 0.738 158 H CB -0.950 28.896 29.762 0.140 0.000 0.876 158 H HN 0.350 nan 8.280 nan 0.000 0.310 159 E N 0.057 120.406 120.200 0.249 0.000 3.607 159 E HA -0.132 4.218 4.350 0.000 0.000 0.185 159 E C -0.586 176.068 176.600 0.091 0.000 1.011 159 E CA 1.678 58.144 56.400 0.109 0.000 2.421 159 E CB -1.141 28.572 29.700 0.023 0.000 1.651 159 E HN 0.654 nan 8.360 nan 0.000 0.508 160 K N 1.127 121.483 120.400 -0.073 0.000 2.156 160 K HA 0.518 4.838 4.320 0.000 0.000 0.242 160 K C 0.675 177.188 176.600 -0.144 0.000 1.033 160 K CA 0.176 56.277 56.287 -0.310 0.000 0.878 160 K CB 0.221 32.414 32.500 -0.513 0.000 1.057 160 K HN 0.806 nan 8.250 nan 0.000 0.505 161 G N -0.263 108.432 108.800 -0.175 0.000 2.603 161 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 161 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 161 G C -0.877 173.855 174.900 -0.281 0.000 1.286 161 G CA -0.998 44.000 45.100 -0.170 0.000 0.871 161 G HN 0.441 nan 8.290 nan 0.000 0.568 162 I N 0.307 120.665 120.570 -0.353 0.000 2.577 162 I HA 0.720 4.890 4.170 0.000 0.000 0.305 162 I C -0.073 175.789 176.117 -0.426 0.000 0.986 162 I CA -0.826 60.354 61.300 -0.199 0.000 1.189 162 I CB 1.604 39.602 38.000 -0.004 0.000 1.355 162 I HN 0.552 nan 8.210 nan 0.000 0.476 163 Y N 2.366 122.749 120.300 0.138 0.000 2.677 163 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 163 Y C -0.448 175.591 175.900 0.232 0.000 1.154 163 Y CA -0.733 57.477 58.100 0.184 0.000 1.070 163 Y CB 0.593 39.128 38.460 0.125 0.000 1.294 163 Y HN 0.298 nan 8.280 nan 0.000 0.475 164 Y N -0.205 120.220 120.300 0.208 0.000 2.347 164 Y HA 0.535 5.085 4.550 0.000 0.000 0.274 164 Y C 1.465 177.420 175.900 0.091 0.000 1.124 164 Y CA 1.467 59.636 58.100 0.115 0.000 1.208 164 Y CB 0.038 38.547 38.460 0.081 0.000 1.142 164 Y HN 0.666 nan 8.280 nan 0.000 0.506 165 A N -1.456 121.530 122.820 0.277 0.000 2.487 165 A HA 0.376 4.696 4.320 0.000 0.000 0.192 165 A C 1.177 178.828 177.584 0.112 0.000 1.709 165 A CA 0.412 52.533 52.037 0.141 0.000 1.105 165 A CB -1.129 17.942 19.000 0.117 0.000 1.081 165 A HN 0.408 nan 8.150 nan 0.000 0.445 166 G N 0.019 108.905 108.800 0.145 0.000 2.608 166 G HA2 0.482 4.442 3.960 0.000 0.000 0.212 166 G HA3 0.482 4.442 3.960 0.000 0.000 0.212 166 G C 0.017 174.960 174.900 0.073 0.000 1.572 166 G CA 0.231 45.387 45.100 0.093 0.000 1.064 166 G HN 0.376 nan 8.290 nan 0.000 0.556 167 E N -0.699 119.546 120.200 0.076 0.000 2.412 167 E HA 0.274 4.624 4.350 0.000 0.000 0.279 167 E C -2.643 174.009 176.600 0.087 0.000 0.984 167 E CA -1.339 55.087 56.400 0.043 0.000 0.788 167 E CB 2.597 32.295 29.700 -0.004 0.000 1.277 167 E HN 0.326 nan 8.360 nan 0.000 0.455 168 P HA 0.074 nan 4.420 nan 0.000 0.273 168 P C -0.125 177.099 177.300 -0.127 0.000 1.428 168 P CA -0.200 62.944 63.100 0.073 0.000 0.995 168 P CB 0.273 31.971 31.700 -0.003 0.000 1.286 169 V N 6.539 126.545 119.914 0.152 0.000 2.459 169 V HA -0.132 3.988 4.120 0.000 0.000 0.255 169 V C 2.186 178.441 176.094 0.267 0.000 1.015 169 V CA -0.059 62.320 62.300 0.132 0.000 1.163 169 V CB -0.672 31.235 31.823 0.141 0.000 1.109 169 V HN 0.575 nan 8.190 nan 0.000 0.473 170 R N 4.380 124.874 120.500 -0.010 0.000 2.224 170 R HA -0.181 4.159 4.340 0.000 0.000 0.255 170 R C 0.468 177.110 176.300 0.571 0.000 1.130 170 R CA 2.794 58.999 56.100 0.175 0.000 0.957 170 R CB -1.333 28.997 30.300 0.051 0.000 0.907 170 R HN 1.290 nan 8.270 nan 0.000 0.446 171 L N 0.000 121.405 121.223 0.303 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502