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 3gaf_1_B DATA FIRST_RESID 5 DATA SEQUENCE SPFHLNDAVA IVTGAAAGIG RAIAGTFAKA GASVVVTDLK SEGAEAVAAA DATA SEQUENCE IRQAGGKAIG LECNVTDEQH REAVIKAALD QFGKITVLVN NAGGGGPKPF DATA SEQUENCE DMPMSDFEWA FKLNLFSLFR LSQLAAPHMQ KAGGGAILNI SSMAGENTNV DATA SEQUENCE RMASYGSSKA AVNHLTRNIA FDVGPMGIRV NAIAPGAIKT DXXXXXXXPE DATA SEQUENCE IERAMLKHTP LGRLGEAQDI ANAALFLCSP AAAWISGQVL TVSGGGVQEL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.670 174.600 0.117 0.000 1.055 5 S CA 0.000 58.313 58.200 0.188 0.000 1.107 5 S CB 0.000 63.315 63.200 0.191 0.000 0.593 6 P HA -0.081 nan 4.420 nan 0.000 0.217 6 P C 0.927 178.070 177.300 -0.261 0.000 1.151 6 P CA 1.546 64.545 63.100 -0.168 0.000 0.849 6 P CB -0.370 31.140 31.700 -0.317 0.000 0.787 7 F N -1.461 118.431 119.950 -0.096 0.000 2.695 7 F HA 0.070 4.597 4.527 0.000 0.000 0.301 7 F C 1.497 177.129 175.800 -0.281 0.000 1.182 7 F CA 0.166 58.077 58.000 -0.149 0.000 1.412 7 F CB -0.681 38.231 39.000 -0.146 0.000 1.056 7 F HN -0.004 nan 8.300 nan 0.000 0.522 8 H N -0.086 119.021 119.070 0.063 0.000 2.651 8 H HA 0.415 4.971 4.556 -0.000 0.000 0.353 8 H C -0.273 175.006 175.328 -0.082 0.000 1.178 8 H CA -0.930 55.120 56.048 0.002 0.000 1.224 8 H CB 2.178 31.945 29.762 0.009 0.000 1.702 8 H HN -0.157 nan 8.280 nan 0.000 0.550 9 L N 2.473 123.719 121.223 0.039 0.000 3.100 9 L HA 0.143 4.483 4.340 -0.000 0.000 0.259 9 L C 0.040 176.869 176.870 -0.068 0.000 1.316 9 L CA -0.526 54.259 54.840 -0.092 0.000 0.992 9 L CB -0.998 40.926 42.059 -0.226 0.000 1.390 9 L HN 0.373 nan 8.230 nan 0.000 0.550 10 N N 1.882 120.562 118.700 -0.034 0.000 2.411 10 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 10 N C 0.279 175.753 175.510 -0.059 0.000 1.266 10 N CA 0.473 53.490 53.050 -0.054 0.000 0.889 10 N CB 0.554 39.014 38.487 -0.046 0.000 1.069 10 N HN 0.312 nan 8.380 nan 0.000 0.476 11 D N -1.677 118.681 120.400 -0.069 0.000 3.077 11 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 11 D C -0.127 176.127 176.300 -0.076 0.000 1.125 11 D CA 0.696 54.656 54.000 -0.066 0.000 0.970 11 D CB -1.064 39.709 40.800 -0.043 0.000 1.110 11 D HN 0.632 nan 8.370 nan 0.000 0.419 12 A N 0.333 123.096 122.820 -0.095 0.000 2.351 12 A HA 0.528 4.848 4.320 -0.000 0.000 0.257 12 A C 0.423 177.936 177.584 -0.118 0.000 1.087 12 A CA -0.141 51.838 52.037 -0.097 0.000 0.798 12 A CB 1.193 20.121 19.000 -0.121 0.000 1.033 12 A HN 0.082 nan 8.150 nan 0.000 0.488 13 V N 1.392 121.257 119.914 -0.081 0.000 2.376 13 V HA 0.586 4.706 4.120 -0.000 0.000 0.287 13 V C 0.280 176.370 176.094 -0.006 0.000 1.015 13 V CA -0.187 62.059 62.300 -0.089 0.000 0.834 13 V CB 1.070 32.874 31.823 -0.031 0.000 1.001 13 V HN 1.143 nan 8.190 nan 0.000 0.428 14 A N 6.512 129.345 122.820 0.022 0.000 2.273 14 A HA 0.825 5.144 4.320 -0.000 0.000 0.315 14 A C -0.491 177.157 177.584 0.106 0.000 1.256 14 A CA -0.459 51.649 52.037 0.119 0.000 0.851 14 A CB 0.398 19.575 19.000 0.295 0.000 1.172 14 A HN 0.798 nan 8.150 nan 0.000 0.508 15 I N 2.900 123.525 120.570 0.092 0.000 2.371 15 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 15 I C -0.567 175.579 176.117 0.048 0.000 1.028 15 I CA -0.331 61.011 61.300 0.070 0.000 1.345 15 I CB 1.489 39.524 38.000 0.057 0.000 1.407 15 I HN 0.304 nan 8.210 nan 0.000 0.501 16 V N 4.844 124.770 119.914 0.019 0.000 2.444 16 V HA 0.377 4.497 4.120 -0.000 0.000 0.294 16 V C 0.274 176.359 176.094 -0.015 0.000 1.022 16 V CA -0.671 61.612 62.300 -0.029 0.000 0.850 16 V CB 1.679 33.446 31.823 -0.094 0.000 0.992 16 V HN 0.849 nan 8.190 nan 0.000 0.426 17 T N 0.374 114.919 114.554 -0.015 0.000 2.934 17 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 17 T C 0.975 175.670 174.700 -0.009 0.000 1.005 17 T CA 0.163 62.262 62.100 -0.002 0.000 1.041 17 T CB 1.498 70.371 68.868 0.008 0.000 1.042 17 T HN 1.951 nan 8.240 nan 0.000 0.505 18 G N 0.447 109.250 108.800 0.005 0.000 2.356 18 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.296 18 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.296 18 G C 0.533 175.429 174.900 -0.006 0.000 1.022 18 G CA 0.030 45.133 45.100 0.005 0.000 0.961 18 G HN 1.565 nan 8.290 nan 0.000 0.510 19 A N -0.960 121.855 122.820 -0.009 0.000 2.577 19 A HA 0.781 5.101 4.320 -0.000 0.000 0.280 19 A C 1.994 179.572 177.584 -0.010 0.000 1.331 19 A CA 1.091 53.115 52.037 -0.021 0.000 0.935 19 A CB -0.025 18.957 19.000 -0.030 0.000 1.082 19 A HN 1.637 nan 8.150 nan 0.000 0.525 20 A N -0.510 122.309 122.820 -0.001 0.000 1.970 20 A HA 0.575 4.895 4.320 -0.000 0.000 0.216 20 A C 1.326 178.910 177.584 0.000 0.000 1.170 20 A CA 1.433 53.471 52.037 0.003 0.000 0.645 20 A CB -0.157 18.848 19.000 0.009 0.000 0.816 20 A HN 1.215 nan 8.150 nan 0.000 0.447 21 A N -3.361 119.457 122.820 -0.002 0.000 2.524 21 A HA 0.664 4.984 4.320 -0.000 0.000 0.289 21 A C 1.131 178.710 177.584 -0.008 0.000 1.248 21 A CA 0.098 52.133 52.037 -0.003 0.000 0.712 21 A CB -0.376 18.625 19.000 0.001 0.000 1.312 21 A HN 1.950 nan 8.150 nan 0.000 0.441 22 G N -0.385 108.411 108.800 -0.006 0.000 2.652 22 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.318 22 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.318 22 G C 1.039 175.929 174.900 -0.016 0.000 1.295 22 G CA 1.041 46.136 45.100 -0.008 0.000 0.999 22 G HN 1.200 nan 8.290 nan 0.000 0.548 23 I N 1.510 122.069 120.570 -0.018 0.000 2.163 23 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 23 I C 3.117 179.199 176.117 -0.057 0.000 1.085 23 I CA 2.097 63.379 61.300 -0.030 0.000 1.347 23 I CB -0.699 37.287 38.000 -0.023 0.000 1.044 23 I HN 0.621 nan 8.210 nan 0.000 0.408 24 G N 0.252 109.018 108.800 -0.057 0.000 2.418 24 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 24 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 24 G C 1.781 176.631 174.900 -0.082 0.000 1.158 24 G CA 0.598 45.649 45.100 -0.081 0.000 0.771 24 G HN 0.269 nan 8.290 nan 0.000 0.545 25 R N 0.705 121.176 120.500 -0.049 0.000 2.081 25 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 25 R C 2.785 179.060 176.300 -0.042 0.000 1.131 25 R CA 1.549 57.627 56.100 -0.036 0.000 0.960 25 R CB -0.444 29.846 30.300 -0.017 0.000 0.856 25 R HN 0.277 nan 8.270 nan 0.000 0.436 26 A N 1.094 123.888 122.820 -0.043 0.000 1.930 26 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 26 A C 2.184 179.729 177.584 -0.066 0.000 1.175 26 A CA 1.214 53.230 52.037 -0.034 0.000 0.627 26 A CB -0.392 18.595 19.000 -0.021 0.000 0.815 26 A HN 0.356 nan 8.150 nan 0.000 0.443 27 I N -0.314 120.165 120.570 -0.151 0.000 2.202 27 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 27 I C 3.009 178.903 176.117 -0.373 0.000 1.091 27 I CA 1.007 62.092 61.300 -0.359 0.000 1.368 27 I CB -0.394 37.293 38.000 -0.522 0.000 1.058 27 I HN 0.355 nan 8.210 nan 0.000 0.410 28 A N 1.009 123.698 122.820 -0.219 0.000 1.883 28 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 28 A C 2.434 180.023 177.584 0.009 0.000 1.186 28 A CA 2.178 54.160 52.037 -0.091 0.000 0.624 28 A CB -1.546 17.426 19.000 -0.047 0.000 0.822 28 A HN 0.475 nan 8.150 nan 0.000 0.444 29 G N -1.454 107.350 108.800 0.007 0.000 2.418 29 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 29 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 29 G C 1.574 176.527 174.900 0.087 0.000 1.158 29 G CA 1.644 46.769 45.100 0.042 0.000 0.771 29 G HN 0.445 nan 8.290 nan 0.000 0.545 30 T N 1.128 115.746 114.554 0.106 0.000 2.777 30 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 30 T C 2.050 176.942 174.700 0.319 0.000 1.040 30 T CA 0.837 63.049 62.100 0.187 0.000 1.141 30 T CB -0.272 68.710 68.868 0.190 0.000 0.868 30 T HN 0.131 nan 8.240 nan 0.000 0.444 31 F N 1.856 121.822 119.950 0.027 0.000 2.134 31 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 31 F C 2.672 178.476 175.800 0.006 0.000 1.097 31 F CA 0.214 58.226 58.000 0.020 0.000 1.264 31 F CB -1.339 37.664 39.000 0.006 0.000 1.001 31 F HN 0.144 nan 8.300 nan 0.000 0.479 32 A N 0.259 123.194 122.820 0.192 0.000 1.877 32 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 32 A C 2.417 180.039 177.584 0.063 0.000 1.186 32 A CA 2.791 54.877 52.037 0.081 0.000 0.620 32 A CB -1.289 17.747 19.000 0.060 0.000 0.822 32 A HN 0.316 nan 8.150 nan 0.000 0.443 33 K N -0.568 119.884 120.400 0.086 0.000 2.152 33 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 33 K C 2.129 178.780 176.600 0.085 0.000 1.048 33 K CA 2.001 58.333 56.287 0.075 0.000 0.933 33 K CB -1.268 31.281 32.500 0.082 0.000 0.721 33 K HN 1.011 nan 8.250 nan 0.000 0.447 34 A N -1.227 121.657 122.820 0.107 0.000 2.208 34 A HA 0.457 4.777 4.320 -0.000 0.000 0.209 34 A C 1.960 179.584 177.584 0.068 0.000 1.161 34 A CA 1.316 53.440 52.037 0.144 0.000 0.782 34 A CB -0.191 18.868 19.000 0.099 0.000 0.816 34 A HN 1.541 nan 8.150 nan 0.000 0.477 35 G N -2.659 106.143 108.800 0.004 0.000 2.227 35 G HA2 0.236 4.196 3.960 -0.000 0.000 0.168 35 G HA3 0.236 4.196 3.960 -0.000 0.000 0.168 35 G C 0.281 175.137 174.900 -0.074 0.000 1.006 35 G CA 0.006 45.077 45.100 -0.048 0.000 0.684 35 G HN 1.344 nan 8.290 nan 0.000 0.489 36 A N 0.458 123.237 122.820 -0.069 0.000 2.340 36 A HA 0.757 5.077 4.320 -0.000 0.000 0.268 36 A C 0.720 178.209 177.584 -0.158 0.000 1.100 36 A CA 0.521 52.495 52.037 -0.106 0.000 0.803 36 A CB 0.634 19.594 19.000 -0.066 0.000 1.043 36 A HN 0.975 nan 8.150 nan 0.000 0.488 37 S N 0.631 116.137 115.700 -0.322 0.000 2.474 37 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 37 S C -0.159 174.195 174.600 -0.411 0.000 1.227 37 S CA -0.436 57.391 58.200 -0.622 0.000 1.050 37 S CB 0.658 62.973 63.200 -1.474 0.000 0.939 37 S HN 0.519 nan 8.310 nan 0.000 0.490 38 V N 4.319 124.121 119.914 -0.187 0.000 2.417 38 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 38 V C -0.161 176.010 176.094 0.128 0.000 1.024 38 V CA -0.768 61.537 62.300 0.009 0.000 0.861 38 V CB 1.683 33.539 31.823 0.054 0.000 0.985 38 V HN 0.646 nan 8.190 nan 0.000 0.436 39 V N 5.938 125.943 119.914 0.152 0.000 2.318 39 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 39 V C 0.054 176.201 176.094 0.089 0.000 1.030 39 V CA -0.444 61.958 62.300 0.169 0.000 0.844 39 V CB 1.398 33.326 31.823 0.175 0.000 1.015 39 V HN 0.633 nan 8.190 nan 0.000 0.460 40 V N 5.146 125.102 119.914 0.071 0.000 2.432 40 V HA 0.560 4.680 4.120 -0.000 0.000 0.275 40 V C 0.591 176.701 176.094 0.027 0.000 1.043 40 V CA -0.104 62.218 62.300 0.037 0.000 0.925 40 V CB 1.666 33.508 31.823 0.032 0.000 0.985 40 V HN 0.990 nan 8.190 nan 0.000 0.466 41 T N 1.088 115.653 114.554 0.018 0.000 2.924 41 T HA 0.797 5.147 4.350 -0.000 0.000 0.291 41 T C -1.078 173.631 174.700 0.015 0.000 1.045 41 T CA -0.668 61.441 62.100 0.015 0.000 1.015 41 T CB 2.381 71.261 68.868 0.020 0.000 1.103 41 T HN 0.697 nan 8.240 nan 0.000 0.496 42 D N 0.053 120.465 120.400 0.020 0.000 2.653 42 D HA 0.324 4.964 4.640 -0.000 0.000 0.258 42 D C 0.651 176.977 176.300 0.043 0.000 1.252 42 D CA -0.749 53.268 54.000 0.028 0.000 0.777 42 D CB 1.548 42.360 40.800 0.021 0.000 1.339 42 D HN 0.450 nan 8.370 nan 0.000 0.422 43 L N 1.323 122.581 121.223 0.058 0.000 2.081 43 L HA 0.110 4.450 4.340 -0.000 0.000 0.212 43 L C 0.752 177.661 176.870 0.064 0.000 1.080 43 L CA 2.285 57.173 54.840 0.081 0.000 0.754 43 L CB -0.877 41.233 42.059 0.085 0.000 0.893 43 L HN 0.481 nan 8.230 nan 0.000 0.433 44 K N -1.057 119.369 120.400 0.043 0.000 2.263 44 K HA 0.463 4.783 4.320 -0.000 0.000 0.272 44 K C 1.212 177.823 176.600 0.018 0.000 1.033 44 K CA 0.227 56.532 56.287 0.030 0.000 0.884 44 K CB 0.316 32.831 32.500 0.025 0.000 1.107 44 K HN 0.422 nan 8.250 nan 0.000 0.460 45 S N 0.553 116.258 115.700 0.009 0.000 2.419 45 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 45 S C 2.067 176.669 174.600 0.002 0.000 1.016 45 S CA 1.687 59.886 58.200 -0.002 0.000 0.974 45 S CB -0.200 62.992 63.200 -0.014 0.000 0.786 45 S HN 0.998 nan 8.310 nan 0.000 0.492 46 E N 1.616 121.820 120.200 0.006 0.000 2.077 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 46 E C 2.243 178.847 176.600 0.008 0.000 0.989 46 E CA 1.367 57.770 56.400 0.006 0.000 0.800 46 E CB -1.864 27.840 29.700 0.007 0.000 0.746 46 E HN 0.744 nan 8.360 nan 0.000 0.452 47 G N 0.269 109.075 108.800 0.010 0.000 2.408 47 G HA2 0.058 4.018 3.960 -0.000 0.000 0.217 47 G HA3 0.058 4.018 3.960 -0.000 0.000 0.217 47 G C 2.015 176.921 174.900 0.010 0.000 1.150 47 G CA 1.776 46.882 45.100 0.010 0.000 0.776 47 G HN 0.874 nan 8.290 nan 0.000 0.542 48 A N 0.486 123.312 122.820 0.010 0.000 1.902 48 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 48 A C 2.229 179.820 177.584 0.013 0.000 1.181 48 A CA 1.831 53.875 52.037 0.011 0.000 0.623 48 A CB -0.301 18.704 19.000 0.009 0.000 0.818 48 A HN 0.258 nan 8.150 nan 0.000 0.443 49 E N -0.108 120.098 120.200 0.010 0.000 2.150 49 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 49 E C 2.339 178.948 176.600 0.014 0.000 0.985 49 E CA 1.026 57.433 56.400 0.011 0.000 0.814 49 E CB -0.425 29.279 29.700 0.006 0.000 0.752 49 E HN 0.530 nan 8.360 nan 0.000 0.466 50 A N 0.762 123.589 122.820 0.011 0.000 1.883 50 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 50 A C 2.584 180.177 177.584 0.014 0.000 1.186 50 A CA 1.769 53.813 52.037 0.012 0.000 0.624 50 A CB -0.772 18.234 19.000 0.010 0.000 0.822 50 A HN 0.154 nan 8.150 nan 0.000 0.444 51 V N -0.254 119.669 119.914 0.014 0.000 2.295 51 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 51 V C 3.059 179.167 176.094 0.024 0.000 1.049 51 V CA 1.948 64.257 62.300 0.015 0.000 1.024 51 V CB -1.280 30.549 31.823 0.010 0.000 0.648 51 V HN 0.632 nan 8.190 nan 0.000 0.447 52 A N 0.037 122.874 122.820 0.029 0.000 1.902 52 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 52 A C 2.437 180.045 177.584 0.040 0.000 1.181 52 A CA 2.124 54.187 52.037 0.042 0.000 0.623 52 A CB -0.816 18.212 19.000 0.047 0.000 0.818 52 A HN 0.568 nan 8.150 nan 0.000 0.443 53 A N -0.072 122.765 122.820 0.029 0.000 1.883 53 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 53 A C 2.526 180.125 177.584 0.025 0.000 1.186 53 A CA 2.253 54.305 52.037 0.026 0.000 0.624 53 A CB -1.091 17.921 19.000 0.018 0.000 0.822 53 A HN 1.107 nan 8.150 nan 0.000 0.444 54 A N -0.258 122.575 122.820 0.023 0.000 1.902 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 54 A C 2.120 179.719 177.584 0.025 0.000 1.181 54 A CA 1.586 53.636 52.037 0.021 0.000 0.623 54 A CB -0.611 18.400 19.000 0.018 0.000 0.818 54 A HN 0.500 nan 8.150 nan 0.000 0.443 55 I N -0.859 119.729 120.570 0.030 0.000 2.179 55 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 55 I C 2.782 178.921 176.117 0.035 0.000 1.088 55 I CA 1.439 62.760 61.300 0.035 0.000 1.357 55 I CB -0.323 37.701 38.000 0.041 0.000 1.051 55 I HN 0.280 nan 8.210 nan 0.000 0.409 56 R N 0.438 120.963 120.500 0.041 0.000 2.094 56 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 56 R C 2.267 178.585 176.300 0.030 0.000 1.137 56 R CA 1.788 57.913 56.100 0.041 0.000 0.943 56 R CB -0.527 29.800 30.300 0.044 0.000 0.850 56 R HN 0.479 nan 8.270 nan 0.000 0.433 57 Q N -0.541 119.274 119.800 0.026 0.000 2.364 57 Q HA -0.066 4.273 4.340 -0.000 0.000 0.209 57 Q C 1.380 177.391 176.000 0.019 0.000 0.977 57 Q CA 1.290 57.105 55.803 0.020 0.000 0.885 57 Q CB 0.190 28.939 28.738 0.017 0.000 0.941 57 Q HN 0.351 nan 8.270 nan 0.000 0.464 58 A N -0.977 121.855 122.820 0.021 0.000 2.430 58 A HA 0.498 4.818 4.320 -0.000 0.000 0.243 58 A C 1.262 178.857 177.584 0.018 0.000 1.254 58 A CA 0.506 52.554 52.037 0.019 0.000 0.914 58 A CB 0.409 19.422 19.000 0.021 0.000 0.998 58 A HN 0.365 nan 8.150 nan 0.000 0.515 59 G N -1.771 107.041 108.800 0.019 0.000 2.284 59 G HA2 0.027 3.987 3.960 -0.000 0.000 0.201 59 G HA3 0.027 3.987 3.960 -0.000 0.000 0.201 59 G C 0.705 175.615 174.900 0.017 0.000 0.998 59 G CA 0.038 45.148 45.100 0.016 0.000 0.651 59 G HN 1.278 nan 8.290 nan 0.000 0.489 60 G N -0.070 108.743 108.800 0.021 0.000 2.528 60 G HA2 0.755 4.715 3.960 -0.000 0.000 0.289 60 G HA3 0.755 4.715 3.960 -0.000 0.000 0.289 60 G C -0.140 174.779 174.900 0.031 0.000 1.192 60 G CA 0.759 45.870 45.100 0.018 0.000 0.921 60 G HN 1.201 nan 8.290 nan 0.000 0.512 61 K N -1.065 119.343 120.400 0.013 0.000 2.185 61 K HA 0.869 5.189 4.320 -0.000 0.000 0.269 61 K C -0.196 176.454 176.600 0.084 0.000 0.987 61 K CA -0.175 56.151 56.287 0.065 0.000 0.865 61 K CB 1.465 33.980 32.500 0.024 0.000 1.090 61 K HN 2.068 nan 8.250 nan 0.000 0.450 62 A N 1.513 124.476 122.820 0.239 0.000 2.594 62 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 62 A C -0.936 176.790 177.584 0.236 0.000 1.056 62 A CA -0.368 51.810 52.037 0.235 0.000 0.693 62 A CB 0.545 19.613 19.000 0.113 0.000 1.278 62 A HN 1.608 nan 8.150 nan 0.000 0.408 63 I N -0.982 119.719 120.570 0.219 0.000 2.892 63 I HA 0.984 5.154 4.170 -0.000 0.000 0.306 63 I C 0.134 176.294 176.117 0.072 0.000 1.078 63 I CA -1.109 60.249 61.300 0.097 0.000 1.032 63 I CB 2.592 40.604 38.000 0.020 0.000 1.229 63 I HN 0.858 nan 8.210 nan 0.000 0.435 64 G N 4.422 113.242 108.800 0.034 0.000 2.609 64 G HA2 0.729 4.689 3.960 -0.000 0.000 0.308 64 G HA3 0.729 4.689 3.960 -0.000 0.000 0.308 64 G C -1.253 173.648 174.900 0.001 0.000 1.369 64 G CA -0.703 44.410 45.100 0.022 0.000 0.958 64 G HN 0.632 nan 8.290 nan 0.000 0.499 65 L N 0.457 121.678 121.223 -0.004 0.000 2.393 65 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 65 L C 0.079 176.929 176.870 -0.033 0.000 1.002 65 L CA -1.141 53.683 54.840 -0.027 0.000 0.818 65 L CB 2.675 44.712 42.059 -0.036 0.000 1.369 65 L HN 0.565 nan 8.230 nan 0.000 0.412 66 E N 0.728 120.890 120.200 -0.063 0.000 2.376 66 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 66 E C -1.416 175.117 176.600 -0.111 0.000 1.009 66 E CA -0.177 56.177 56.400 -0.075 0.000 0.902 66 E CB 1.137 30.769 29.700 -0.112 0.000 0.972 66 E HN 0.604 nan 8.360 nan 0.000 0.439 67 C N 6.147 125.444 119.300 -0.006 0.000 2.727 67 C HA 0.294 4.754 4.460 -0.000 0.000 0.369 67 C C -1.011 174.108 174.990 0.214 0.000 1.067 67 C CA -0.990 58.079 59.018 0.086 0.000 1.273 67 C CB 0.426 28.202 27.740 0.061 0.000 1.778 67 C HN 0.813 nan 8.230 nan 0.000 0.467 68 N N 3.435 122.416 118.700 0.468 0.000 2.415 68 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 68 N C 1.199 176.809 175.510 0.167 0.000 1.078 68 N CA 0.184 53.388 53.050 0.257 0.000 0.942 68 N CB 1.619 40.201 38.487 0.158 0.000 1.140 68 N HN 0.838 nan 8.380 nan 0.000 0.501 69 V N 1.741 121.721 119.914 0.109 0.000 2.913 69 V HA -0.110 4.010 4.120 -0.000 0.000 0.260 69 V C 1.741 177.864 176.094 0.048 0.000 1.098 69 V CA 1.988 64.330 62.300 0.070 0.000 1.121 69 V CB -1.506 30.336 31.823 0.033 0.000 0.714 69 V HN 0.743 nan 8.190 nan 0.000 0.487 70 T N -2.883 111.697 114.554 0.044 0.000 3.129 70 T HA 0.068 4.418 4.350 -0.000 0.000 0.251 70 T C 0.562 175.300 174.700 0.063 0.000 1.117 70 T CA 0.467 62.593 62.100 0.043 0.000 1.034 70 T CB -0.366 68.530 68.868 0.047 0.000 0.968 70 T HN 0.627 nan 8.240 nan 0.000 0.526 71 D N 1.020 121.428 120.400 0.013 0.000 2.344 71 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 71 D C 0.824 177.130 176.300 0.011 0.000 1.064 71 D CA -0.297 53.667 54.000 -0.061 0.000 0.829 71 D CB 2.118 42.700 40.800 -0.363 0.000 1.129 71 D HN 0.069 nan 8.370 nan 0.000 0.506 72 E N 3.100 123.319 120.200 0.032 0.000 2.110 72 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 72 E C 1.503 178.147 176.600 0.074 0.000 0.988 72 E CA 1.754 58.187 56.400 0.056 0.000 0.804 72 E CB 0.139 29.868 29.700 0.049 0.000 0.745 72 E HN 0.588 nan 8.360 nan 0.000 0.458 73 Q N -0.986 118.861 119.800 0.079 0.000 2.119 73 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 73 Q C 2.170 178.289 176.000 0.198 0.000 0.972 73 Q CA 1.324 57.197 55.803 0.117 0.000 0.847 73 Q CB -0.260 28.548 28.738 0.117 0.000 0.903 73 Q HN 0.614 nan 8.270 nan 0.000 0.433 74 H N 0.337 119.428 119.070 0.035 0.000 2.321 74 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 74 H C 2.265 177.610 175.328 0.028 0.000 1.087 74 H CA 0.843 56.911 56.048 0.032 0.000 1.319 74 H CB 0.202 29.988 29.762 0.040 0.000 1.379 74 H HN 0.166 nan 8.280 nan 0.000 0.501 75 R N 0.917 121.516 120.500 0.165 0.000 2.080 75 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 75 R C 2.286 178.626 176.300 0.067 0.000 1.137 75 R CA 1.583 57.740 56.100 0.095 0.000 0.943 75 R CB -0.195 30.150 30.300 0.074 0.000 0.846 75 R HN 0.525 nan 8.270 nan 0.000 0.431 76 E N 0.626 120.866 120.200 0.066 0.000 2.110 76 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 76 E C 2.072 178.691 176.600 0.032 0.000 0.988 76 E CA 1.079 57.507 56.400 0.048 0.000 0.804 76 E CB -0.151 29.578 29.700 0.048 0.000 0.745 76 E HN 0.374 nan 8.360 nan 0.000 0.458 77 A N 1.081 123.924 122.820 0.037 0.000 1.940 77 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 77 A C 2.518 180.096 177.584 -0.010 0.000 1.176 77 A CA 1.282 53.322 52.037 0.006 0.000 0.631 77 A CB -0.682 18.313 19.000 -0.009 0.000 0.814 77 A HN 0.125 nan 8.150 nan 0.000 0.446 78 V N 0.673 120.589 119.914 0.003 0.000 2.295 78 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 78 V C 2.452 178.543 176.094 -0.006 0.000 1.049 78 V CA 1.761 64.061 62.300 0.001 0.000 1.024 78 V CB -0.668 31.167 31.823 0.020 0.000 0.648 78 V HN 0.526 nan 8.190 nan 0.000 0.447 79 I N 0.223 120.788 120.570 -0.008 0.000 2.163 79 I HA -0.259 3.910 4.170 -0.000 0.000 0.243 79 I C 2.462 178.526 176.117 -0.089 0.000 1.085 79 I CA 1.904 63.178 61.300 -0.043 0.000 1.347 79 I CB -1.181 36.808 38.000 -0.019 0.000 1.044 79 I HN 0.396 nan 8.210 nan 0.000 0.408 80 K N 1.244 121.608 120.400 -0.060 0.000 2.026 80 K HA -0.161 4.158 4.320 -0.000 0.000 0.208 80 K C 2.230 178.788 176.600 -0.070 0.000 1.048 80 K CA 1.670 57.919 56.287 -0.065 0.000 0.929 80 K CB -0.021 32.459 32.500 -0.034 0.000 0.713 80 K HN 0.238 nan 8.250 nan 0.000 0.439 81 A N 1.083 123.867 122.820 -0.059 0.000 1.933 81 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 81 A C 2.317 179.851 177.584 -0.084 0.000 1.175 81 A CA 1.906 53.899 52.037 -0.073 0.000 0.628 81 A CB -0.759 18.206 19.000 -0.058 0.000 0.814 81 A HN 0.508 nan 8.150 nan 0.000 0.444 82 A N -0.195 122.601 122.820 -0.038 0.000 1.877 82 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 82 A C 2.190 179.773 177.584 -0.001 0.000 1.186 82 A CA 1.570 53.622 52.037 0.025 0.000 0.620 82 A CB -0.612 18.416 19.000 0.047 0.000 0.822 82 A HN 0.476 nan 8.150 nan 0.000 0.443 83 L N -0.711 120.470 121.223 -0.070 0.000 2.056 83 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 83 L C 2.159 178.988 176.870 -0.068 0.000 1.078 83 L CA 1.398 56.190 54.840 -0.080 0.000 0.749 83 L CB -0.715 41.250 42.059 -0.156 0.000 0.901 83 L HN 0.292 nan 8.230 nan 0.000 0.433 84 D N -0.422 119.923 120.400 -0.092 0.000 2.097 84 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 84 D C 2.154 178.361 176.300 -0.155 0.000 0.989 84 D CA 1.148 55.088 54.000 -0.101 0.000 0.827 84 D CB -0.055 40.688 40.800 -0.095 0.000 0.966 84 D HN 0.183 nan 8.370 nan 0.000 0.456 85 Q N -0.852 118.790 119.800 -0.263 0.000 2.049 85 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 85 Q C 1.002 176.669 176.000 -0.555 0.000 0.971 85 Q CA 1.339 56.819 55.803 -0.538 0.000 0.833 85 Q CB -0.070 28.138 28.738 -0.883 0.000 0.896 85 Q HN 0.250 nan 8.270 nan 0.000 0.434 86 F N -2.163 117.775 119.950 -0.020 0.000 2.706 86 F HA 0.443 4.970 4.527 -0.000 0.000 0.313 86 F C 1.394 177.183 175.800 -0.017 0.000 1.096 86 F CA 0.239 58.230 58.000 -0.015 0.000 1.219 86 F CB 0.921 39.914 39.000 -0.010 0.000 1.051 86 F HN 0.201 nan 8.300 nan 0.000 0.568 87 G N 1.159 110.021 108.800 0.103 0.000 2.234 87 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 87 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 87 G C 0.344 175.275 174.900 0.051 0.000 0.987 87 G CA 0.627 45.762 45.100 0.059 0.000 0.625 87 G HN 0.550 nan 8.290 nan 0.000 0.532 88 K N -1.406 119.035 120.400 0.068 0.000 2.658 88 K HA 0.752 5.072 4.320 -0.000 0.000 0.293 88 K C -1.527 175.103 176.600 0.050 0.000 1.026 88 K CA -1.249 55.067 56.287 0.049 0.000 0.871 88 K CB 1.047 33.577 32.500 0.050 0.000 1.524 88 K HN 0.308 nan 8.250 nan 0.000 0.400 89 I N 1.450 122.048 120.570 0.046 0.000 2.499 89 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 89 I C 0.247 176.393 176.117 0.048 0.000 1.048 89 I CA -0.610 60.719 61.300 0.048 0.000 1.062 89 I CB 2.450 40.478 38.000 0.046 0.000 1.238 89 I HN 1.033 nan 8.210 nan 0.000 0.426 90 T N 1.341 115.912 114.554 0.028 0.000 2.966 90 T HA 0.330 4.680 4.350 -0.000 0.000 0.254 90 T C 0.211 174.917 174.700 0.010 0.000 0.961 90 T CA -0.025 62.083 62.100 0.012 0.000 0.915 90 T CB 0.437 69.299 68.868 -0.011 0.000 1.186 90 T HN 0.211 nan 8.240 nan 0.000 0.505 91 V N 2.035 121.966 119.914 0.028 0.000 2.709 91 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 91 V C -1.529 174.616 176.094 0.085 0.000 1.062 91 V CA -1.037 61.297 62.300 0.056 0.000 0.901 91 V CB 2.066 33.930 31.823 0.069 0.000 1.003 91 V HN 0.461 nan 8.190 nan 0.000 0.425 92 L N 5.817 127.089 121.223 0.082 0.000 2.406 92 L HA 0.753 5.093 4.340 -0.000 0.000 0.272 92 L C -0.950 175.963 176.870 0.072 0.000 0.980 92 L CA -0.143 54.739 54.840 0.070 0.000 0.831 92 L CB 2.015 44.100 42.059 0.044 0.000 1.253 92 L HN 0.422 nan 8.230 nan 0.000 0.406 93 V N 5.128 125.076 119.914 0.056 0.000 2.311 93 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 93 V C -0.195 175.896 176.094 -0.005 0.000 1.022 93 V CA -0.630 61.679 62.300 0.016 0.000 0.830 93 V CB 1.027 32.814 31.823 -0.060 0.000 1.012 93 V HN 0.718 nan 8.190 nan 0.000 0.452 94 N N 4.111 122.812 118.700 0.001 0.000 2.602 94 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 94 N C 0.698 176.197 175.510 -0.018 0.000 1.084 94 N CA 0.053 53.100 53.050 -0.004 0.000 0.952 94 N CB 0.976 39.465 38.487 0.004 0.000 1.244 94 N HN 0.731 nan 8.380 nan 0.000 0.512 95 N N 1.164 119.850 118.700 -0.024 0.000 2.348 95 N HA 0.076 4.816 4.740 -0.000 0.000 0.183 95 N C 0.110 175.606 175.510 -0.022 0.000 1.094 95 N CA -0.200 52.832 53.050 -0.030 0.000 0.885 95 N CB 0.413 38.873 38.487 -0.045 0.000 1.065 95 N HN 0.412 nan 8.380 nan 0.000 0.472 96 A N -0.333 122.477 122.820 -0.017 0.000 2.462 96 A HA 0.605 4.925 4.320 -0.000 0.000 0.243 96 A C 0.699 178.263 177.584 -0.034 0.000 1.076 96 A CA 0.584 52.613 52.037 -0.013 0.000 0.773 96 A CB -0.185 18.814 19.000 -0.001 0.000 1.010 96 A HN 0.465 nan 8.150 nan 0.000 0.493 97 G N -0.701 108.081 108.800 -0.031 0.000 2.321 97 G HA2 0.737 4.697 3.960 -0.000 0.000 0.296 97 G HA3 0.737 4.697 3.960 -0.000 0.000 0.296 97 G C -0.323 174.574 174.900 -0.005 0.000 1.287 97 G CA 0.331 45.395 45.100 -0.060 0.000 0.846 97 G HN 2.338 nan 8.290 nan 0.000 0.508 98 G N -2.365 106.452 108.800 0.029 0.000 2.367 98 G HA2 0.752 4.712 3.960 -0.000 0.000 0.272 98 G HA3 0.752 4.712 3.960 -0.000 0.000 0.272 98 G C 0.444 175.450 174.900 0.176 0.000 1.271 98 G CA 1.423 46.590 45.100 0.111 0.000 0.893 98 G HN 2.906 nan 8.290 nan 0.000 0.485 99 G N -2.199 106.686 108.800 0.142 0.000 2.655 99 G HA2 0.603 4.563 3.960 -0.000 0.000 0.680 99 G HA3 0.603 4.563 3.960 -0.000 0.000 0.680 99 G C 0.429 175.299 174.900 -0.051 0.000 1.302 99 G CA 0.846 46.034 45.100 0.146 0.000 0.872 99 G HN 2.644 nan 8.290 nan 0.000 0.540 100 G N -1.207 107.534 108.800 -0.099 0.000 2.677 100 G HA2 0.848 4.808 3.960 -0.000 0.000 0.283 100 G HA3 0.848 4.808 3.960 -0.000 0.000 0.283 100 G C -3.292 171.519 174.900 -0.148 0.000 1.221 100 G CA 0.150 45.063 45.100 -0.311 0.000 0.851 100 G HN 0.856 nan 8.290 nan 0.000 0.504 101 P HA 0.354 nan 4.420 nan 0.000 0.268 101 P C -0.875 176.438 177.300 0.020 0.000 1.205 101 P CA 0.166 63.248 63.100 -0.030 0.000 0.771 101 P CB 0.763 32.443 31.700 -0.034 0.000 0.858 102 K N 2.816 123.255 120.400 0.065 0.000 2.523 102 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 102 K C -2.814 173.853 176.600 0.110 0.000 0.932 102 K CA -1.991 54.347 56.287 0.085 0.000 0.812 102 K CB 2.333 34.899 32.500 0.111 0.000 1.326 102 K HN 0.255 nan 8.250 nan 0.000 0.433 103 P HA 0.031 nan 4.420 nan 0.000 0.272 103 P C 0.666 178.069 177.300 0.171 0.000 1.223 103 P CA -0.289 62.888 63.100 0.128 0.000 0.784 103 P CB 0.434 32.189 31.700 0.093 0.000 0.923 104 F N 2.680 122.669 119.950 0.064 0.000 2.202 104 F HA -0.207 4.320 4.527 0.000 0.000 0.301 104 F C 1.194 177.026 175.800 0.053 0.000 1.082 104 F CA 2.026 60.066 58.000 0.067 0.000 1.313 104 F CB -0.450 38.578 39.000 0.046 0.000 1.024 104 F HN 0.225 nan 8.300 nan 0.000 0.495 105 D N 0.695 121.056 120.400 -0.064 0.000 2.370 105 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 105 D C 0.681 176.921 176.300 -0.099 0.000 1.143 105 D CA -0.206 53.695 54.000 -0.165 0.000 0.834 105 D CB -1.449 39.340 40.800 -0.018 0.000 0.944 105 D HN 0.485 nan 8.370 nan 0.000 0.504 106 M N -0.487 119.076 119.600 -0.062 0.000 2.252 106 M HA 0.237 4.717 4.480 -0.000 0.000 0.321 106 M C -2.072 174.222 176.300 -0.009 0.000 1.070 106 M CA -0.951 54.352 55.300 0.005 0.000 1.143 106 M CB -0.182 32.464 32.600 0.077 0.000 1.498 106 M HN -0.243 nan 8.290 nan 0.000 0.445 107 P HA 0.048 nan 4.420 nan 0.000 0.269 107 P C 0.286 177.618 177.300 0.054 0.000 1.215 107 P CA -0.322 62.787 63.100 0.014 0.000 0.780 107 P CB 0.527 32.238 31.700 0.018 0.000 0.898 108 M N 1.476 121.097 119.600 0.034 0.000 2.213 108 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 108 M C 2.048 178.439 176.300 0.151 0.000 1.062 108 M CA 1.959 57.300 55.300 0.069 0.000 1.105 108 M CB -1.891 30.717 32.600 0.013 0.000 1.385 108 M HN 0.513 nan 8.290 nan 0.000 0.417 109 S N -0.224 115.544 115.700 0.114 0.000 2.382 109 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 109 S C 1.585 176.297 174.600 0.187 0.000 1.027 109 S CA 1.390 59.670 58.200 0.133 0.000 0.991 109 S CB -0.432 62.807 63.200 0.066 0.000 0.823 109 S HN 0.376 nan 8.310 nan 0.000 0.469 110 D N 0.778 121.279 120.400 0.168 0.000 2.097 110 D HA 0.020 4.660 4.640 -0.000 0.000 0.197 110 D C 1.546 178.010 176.300 0.273 0.000 0.984 110 D CA 0.869 54.991 54.000 0.204 0.000 0.826 110 D CB -0.553 40.334 40.800 0.145 0.000 0.973 110 D HN 0.439 nan 8.370 nan 0.000 0.460 111 F N 2.088 122.118 119.950 0.133 0.000 2.065 111 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 111 F C 2.219 178.156 175.800 0.229 0.000 1.112 111 F CA 1.667 59.761 58.000 0.158 0.000 1.212 111 F CB -0.014 39.039 39.000 0.087 0.000 0.975 111 F HN -0.059 nan 8.300 nan 0.000 0.476 112 E N -0.696 119.737 120.200 0.389 0.000 2.153 112 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 112 E C 2.104 178.817 176.600 0.189 0.000 0.988 112 E CA 1.128 57.691 56.400 0.272 0.000 0.811 112 E CB -0.743 29.112 29.700 0.259 0.000 0.746 112 E HN 0.711 nan 8.360 nan 0.000 0.466 113 W N 1.479 122.801 121.300 0.037 0.000 2.402 113 W HA -0.117 4.542 4.660 -0.000 0.000 0.286 113 W C 2.045 178.509 176.519 -0.092 0.000 1.221 113 W CA 1.378 58.714 57.345 -0.015 0.000 1.257 113 W CB 0.029 29.492 29.460 0.004 0.000 1.120 113 W HN 0.049 nan 8.180 nan 0.000 0.551 114 A N 0.127 122.828 122.820 -0.199 0.000 1.930 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 114 A C 1.749 178.919 177.584 -0.691 0.000 1.175 114 A CA 1.403 53.181 52.037 -0.432 0.000 0.627 114 A CB -1.396 17.377 19.000 -0.378 0.000 0.815 114 A HN 0.311 nan 8.150 nan 0.000 0.443 115 F N 0.409 119.999 119.950 -0.599 0.000 2.113 115 F HA -0.048 4.479 4.527 0.000 0.000 0.297 115 F C 2.938 178.062 175.800 -1.126 0.000 1.103 115 F CA 1.823 59.322 58.000 -0.836 0.000 1.248 115 F CB -0.399 38.080 39.000 -0.869 0.000 0.999 115 F HN 0.288 nan 8.300 nan 0.000 0.475 116 K N 0.251 120.164 120.400 -0.811 0.000 2.063 116 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 116 K C 1.838 178.103 176.600 -0.559 0.000 1.048 116 K CA 1.864 57.807 56.287 -0.574 0.000 0.928 116 K CB -1.334 31.009 32.500 -0.262 0.000 0.713 116 K HN 0.305 nan 8.250 nan 0.000 0.442 117 L N 0.853 121.573 121.223 -0.838 0.000 2.102 117 L HA 0.098 4.438 4.340 -0.000 0.000 0.202 117 L C 1.656 178.269 176.870 -0.428 0.000 1.076 117 L CA 1.609 56.014 54.840 -0.726 0.000 0.761 117 L CB -0.103 41.349 42.059 -1.011 0.000 0.921 117 L HN 0.373 nan 8.230 nan 0.000 0.444 118 N N -0.942 117.479 118.700 -0.466 0.000 2.368 118 N HA -0.025 4.715 4.740 -0.000 0.000 0.176 118 N C 1.554 176.899 175.510 -0.275 0.000 1.021 118 N CA 1.271 54.103 53.050 -0.364 0.000 0.888 118 N CB 0.338 38.541 38.487 -0.474 0.000 0.995 118 N HN 0.307 nan 8.380 nan 0.000 0.437 119 L N -0.841 120.208 121.223 -0.290 0.000 2.590 119 L HA 0.273 4.613 4.340 -0.000 0.000 0.181 119 L C 1.455 178.423 176.870 0.164 0.000 1.134 119 L CA 0.645 55.436 54.840 -0.082 0.000 0.850 119 L CB -0.636 41.381 42.059 -0.071 0.000 1.172 119 L HN -0.210 nan 8.230 nan 0.000 0.498 120 F N 0.619 120.582 119.950 0.022 0.000 2.161 120 F HA -0.167 4.360 4.527 0.001 0.000 0.300 120 F C 2.931 178.784 175.800 0.088 0.000 1.089 120 F CA 1.124 59.173 58.000 0.082 0.000 1.282 120 F CB -1.932 37.101 39.000 0.054 0.000 1.010 120 F HN 0.368 nan 8.300 nan 0.000 0.485 121 S N 1.326 117.128 115.700 0.169 0.000 2.355 121 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 121 S C 1.938 176.593 174.600 0.092 0.000 1.031 121 S CA 1.421 59.675 58.200 0.090 0.000 0.993 121 S CB -1.061 62.133 63.200 -0.010 0.000 0.859 121 S HN 0.350 nan 8.310 nan 0.000 0.453 122 L N -1.051 120.225 121.223 0.088 0.000 2.270 122 L HA 0.388 4.728 4.340 -0.000 0.000 0.210 122 L C 2.075 179.016 176.870 0.119 0.000 1.104 122 L CA 0.925 55.810 54.840 0.074 0.000 0.804 122 L CB -1.596 40.485 42.059 0.038 0.000 0.937 122 L HN 0.217 nan 8.230 nan 0.000 0.450 123 F N 1.490 121.472 119.950 0.053 0.000 2.046 123 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 123 F C 2.773 178.598 175.800 0.042 0.000 1.123 123 F CA 1.983 60.015 58.000 0.054 0.000 1.199 123 F CB -0.338 38.709 39.000 0.079 0.000 0.972 123 F HN 0.149 nan 8.300 nan 0.000 0.474 124 R N 0.627 121.133 120.500 0.010 0.000 2.113 124 R HA -0.200 4.139 4.340 -0.000 0.000 0.244 124 R C 2.058 178.283 176.300 -0.126 0.000 1.142 124 R CA 2.006 58.044 56.100 -0.103 0.000 0.953 124 R CB -1.369 28.962 30.300 0.051 0.000 0.860 124 R HN 0.421 nan 8.270 nan 0.000 0.438 125 L N 0.297 121.493 121.223 -0.046 0.000 2.141 125 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 125 L C 2.074 178.913 176.870 -0.051 0.000 1.094 125 L CA 1.727 56.552 54.840 -0.024 0.000 0.763 125 L CB -0.764 41.301 42.059 0.010 0.000 0.908 125 L HN 0.194 nan 8.230 nan 0.000 0.437 126 S N -1.066 114.578 115.700 -0.094 0.000 2.356 126 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 126 S C 1.828 176.327 174.600 -0.170 0.000 1.032 126 S CA 1.111 59.244 58.200 -0.111 0.000 1.005 126 S CB -0.194 62.940 63.200 -0.111 0.000 0.867 126 S HN 0.524 nan 8.310 nan 0.000 0.449 127 Q N 0.531 120.144 119.800 -0.312 0.000 2.096 127 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 127 Q C 2.219 178.134 176.000 -0.143 0.000 0.982 127 Q CA 1.182 56.810 55.803 -0.292 0.000 0.850 127 Q CB -0.416 28.074 28.738 -0.413 0.000 0.901 127 Q HN 0.484 nan 8.270 nan 0.000 0.422 128 L N -0.243 120.927 121.223 -0.088 0.000 2.046 128 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 128 L C 2.435 179.357 176.870 0.087 0.000 1.077 128 L CA 1.109 55.952 54.840 0.005 0.000 0.747 128 L CB -0.468 41.608 42.059 0.028 0.000 0.896 128 L HN 0.191 nan 8.230 nan 0.000 0.432 129 A N -0.376 122.481 122.820 0.061 0.000 1.970 129 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 129 A C 2.529 180.158 177.584 0.074 0.000 1.170 129 A CA 1.124 53.233 52.037 0.120 0.000 0.645 129 A CB -0.551 18.487 19.000 0.062 0.000 0.816 129 A HN 0.348 nan 8.150 nan 0.000 0.447 130 A N 0.956 123.769 122.820 -0.012 0.000 1.869 130 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 130 A C 0.249 177.791 177.584 -0.070 0.000 1.203 130 A CA 2.206 54.218 52.037 -0.041 0.000 0.638 130 A CB -1.883 17.076 19.000 -0.068 0.000 0.831 130 A HN 0.447 nan 8.150 nan 0.000 0.450 131 P HA -0.159 nan 4.420 nan 0.000 0.216 131 P C 1.053 178.208 177.300 -0.241 0.000 1.150 131 P CA 1.527 64.490 63.100 -0.228 0.000 0.837 131 P CB -0.303 31.192 31.700 -0.341 0.000 0.786 132 H N -1.312 117.752 119.070 -0.010 0.000 2.357 132 H HA 0.041 4.597 4.556 0.000 0.000 0.301 132 H C 2.008 177.335 175.328 -0.002 0.000 1.082 132 H CA 1.284 57.330 56.048 -0.002 0.000 1.342 132 H CB -0.846 28.918 29.762 0.004 0.000 1.389 132 H HN 0.207 nan 8.280 nan 0.000 0.511 133 M N 0.515 120.171 119.600 0.094 0.000 2.117 133 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 133 M C 2.533 178.842 176.300 0.015 0.000 1.065 133 M CA 1.431 56.757 55.300 0.044 0.000 1.114 133 M CB -0.352 32.263 32.600 0.025 0.000 1.361 133 M HN 0.198 nan 8.290 nan 0.000 0.408 134 Q N 0.994 120.790 119.800 -0.006 0.000 2.045 134 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 134 Q C 1.962 177.959 176.000 -0.005 0.000 0.991 134 Q CA 1.675 57.469 55.803 -0.015 0.000 0.851 134 Q CB 0.058 28.777 28.738 -0.032 0.000 0.911 134 Q HN 0.415 nan 8.270 nan 0.000 0.418 135 K N -0.324 120.077 120.400 0.002 0.000 2.063 135 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 135 K C 1.840 178.454 176.600 0.023 0.000 1.048 135 K CA 1.234 57.531 56.287 0.016 0.000 0.928 135 K CB -0.222 32.302 32.500 0.039 0.000 0.713 135 K HN 0.240 nan 8.250 nan 0.000 0.442 136 A N 0.560 123.399 122.820 0.031 0.000 2.239 136 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 136 A C 1.314 178.903 177.584 0.008 0.000 1.171 136 A CA 0.968 53.020 52.037 0.024 0.000 0.768 136 A CB -0.455 18.564 19.000 0.032 0.000 0.790 136 A HN 0.461 nan 8.150 nan 0.000 0.478 137 G N -2.445 106.357 108.800 0.004 0.000 2.160 137 G HA2 0.306 4.266 3.960 -0.000 0.000 0.244 137 G HA3 0.306 4.266 3.960 -0.000 0.000 0.244 137 G C 0.940 175.834 174.900 -0.009 0.000 1.022 137 G CA 0.407 45.505 45.100 -0.004 0.000 0.741 137 G HN 2.419 nan 8.290 nan 0.000 0.508 138 G N -2.519 106.277 108.800 -0.008 0.000 2.335 138 G HA2 0.663 4.623 3.960 -0.000 0.000 0.592 138 G HA3 0.663 4.623 3.960 -0.000 0.000 0.592 138 G C 0.088 174.979 174.900 -0.015 0.000 1.442 138 G CA 0.856 45.947 45.100 -0.014 0.000 0.976 138 G HN 2.345 nan 8.290 nan 0.000 0.652 139 G N -1.311 107.477 108.800 -0.020 0.000 2.559 139 G HA2 1.013 4.973 3.960 -0.000 0.000 0.291 139 G HA3 1.013 4.973 3.960 -0.000 0.000 0.291 139 G C -0.863 174.021 174.900 -0.028 0.000 1.424 139 G CA 0.520 45.608 45.100 -0.019 0.000 0.786 139 G HN 2.248 nan 8.290 nan 0.000 0.485 140 A N -0.075 122.732 122.820 -0.021 0.000 2.374 140 A HA 0.803 5.123 4.320 -0.000 0.000 0.305 140 A C -0.695 176.895 177.584 0.010 0.000 1.053 140 A CA -0.552 51.473 52.037 -0.021 0.000 0.726 140 A CB 0.970 19.944 19.000 -0.042 0.000 1.229 140 A HN 0.675 nan 8.150 nan 0.000 0.431 141 I N 2.318 122.892 120.570 0.007 0.000 2.412 141 I HA 0.435 4.605 4.170 -0.000 0.000 0.296 141 I C -0.949 175.185 176.117 0.027 0.000 0.987 141 I CA -0.766 60.547 61.300 0.022 0.000 1.180 141 I CB 1.741 39.749 38.000 0.012 0.000 1.340 141 I HN 0.560 nan 8.210 nan 0.000 0.455 142 L N 7.222 128.471 121.223 0.044 0.000 2.376 142 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 142 L C -1.004 175.882 176.870 0.027 0.000 0.987 142 L CA -0.270 54.595 54.840 0.043 0.000 0.828 142 L CB 1.355 43.460 42.059 0.077 0.000 1.249 142 L HN 0.433 nan 8.230 nan 0.000 0.409 143 N N 6.278 124.990 118.700 0.019 0.000 2.426 143 N HA 0.404 5.144 4.740 -0.000 0.000 0.275 143 N C -0.775 174.735 175.510 -0.000 0.000 1.019 143 N CA -0.426 52.628 53.050 0.007 0.000 0.941 143 N CB 2.016 40.507 38.487 0.007 0.000 1.123 143 N HN 0.442 nan 8.380 nan 0.000 0.486 144 I N 1.188 121.751 120.570 -0.012 0.000 2.291 144 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 144 I C 1.247 177.347 176.117 -0.029 0.000 1.064 144 I CA 0.100 61.392 61.300 -0.014 0.000 1.269 144 I CB -0.113 37.877 38.000 -0.017 0.000 1.418 144 I HN 0.375 nan 8.210 nan 0.000 0.485 145 S N 4.780 120.464 115.700 -0.028 0.000 2.397 145 S HA 0.636 5.106 4.470 -0.000 0.000 0.261 145 S C 0.113 174.688 174.600 -0.041 0.000 1.151 145 S CA -0.237 57.928 58.200 -0.058 0.000 1.022 145 S CB 1.299 64.470 63.200 -0.049 0.000 1.187 145 S HN 0.702 nan 8.310 nan 0.000 0.473 146 S N -0.911 114.759 115.700 -0.049 0.000 2.550 146 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 146 S C 0.466 175.070 174.600 0.006 0.000 1.145 146 S CA -0.612 57.590 58.200 0.003 0.000 0.852 146 S CB 0.915 64.133 63.200 0.030 0.000 1.119 146 S HN 0.649 nan 8.310 nan 0.000 0.465 147 M N 2.561 122.183 119.600 0.037 0.000 2.358 147 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 147 M C 2.280 178.602 176.300 0.037 0.000 1.064 147 M CA 1.563 56.882 55.300 0.032 0.000 1.093 147 M CB -0.676 31.946 32.600 0.037 0.000 1.401 147 M HN 0.834 nan 8.290 nan 0.000 0.440 148 A N 0.839 123.702 122.820 0.072 0.000 2.084 148 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 148 A C 2.318 179.901 177.584 -0.001 0.000 1.161 148 A CA 1.810 53.893 52.037 0.078 0.000 0.653 148 A CB -1.388 17.744 19.000 0.220 0.000 0.802 148 A HN 0.575 nan 8.150 nan 0.000 0.457 149 G N -0.998 107.775 108.800 -0.045 0.000 2.448 149 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 149 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 149 G C 1.405 176.290 174.900 -0.026 0.000 1.127 149 G CA 1.040 46.103 45.100 -0.062 0.000 0.766 149 G HN 0.666 nan 8.290 nan 0.000 0.552 150 E N -0.562 119.633 120.200 -0.008 0.000 2.399 150 E HA 0.085 4.435 4.350 -0.000 0.000 0.205 150 E C 0.226 176.828 176.600 0.004 0.000 0.906 150 E CA -0.486 55.913 56.400 -0.002 0.000 0.998 150 E CB 0.393 30.095 29.700 0.002 0.000 1.002 150 E HN 0.206 nan 8.360 nan 0.000 0.501 151 N N 1.231 119.939 118.700 0.013 0.000 2.434 151 N HA 0.166 4.906 4.740 -0.000 0.000 0.266 151 N C -0.241 175.284 175.510 0.025 0.000 1.223 151 N CA 0.200 53.260 53.050 0.018 0.000 0.972 151 N CB 1.319 39.821 38.487 0.024 0.000 1.207 151 N HN -0.037 nan 8.380 nan 0.000 0.525 152 T N -1.675 112.893 114.554 0.023 0.000 2.861 152 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 152 T C -0.582 174.136 174.700 0.030 0.000 1.003 152 T CA -0.864 61.253 62.100 0.028 0.000 0.977 152 T CB 1.477 70.356 68.868 0.018 0.000 0.996 152 T HN 0.344 nan 8.240 nan 0.000 0.448 153 N N 0.559 119.283 118.700 0.041 0.000 2.825 153 N HA 0.357 5.097 4.740 -0.000 0.000 0.253 153 N C -1.242 174.295 175.510 0.045 0.000 1.426 153 N CA -0.547 52.526 53.050 0.037 0.000 0.851 153 N CB 2.573 41.084 38.487 0.040 0.000 1.470 153 N HN 0.616 nan 8.380 nan 0.000 0.517 154 V N 1.535 121.471 119.914 0.037 0.000 2.843 154 V HA 0.146 4.266 4.120 -0.000 0.000 0.305 154 V C 0.797 176.929 176.094 0.063 0.000 1.065 154 V CA 0.649 62.975 62.300 0.044 0.000 1.116 154 V CB -0.139 31.702 31.823 0.029 0.000 0.968 154 V HN 0.794 nan 8.190 nan 0.000 0.487 155 R N 3.370 123.925 120.500 0.092 0.000 3.776 155 R HA -0.157 4.183 4.340 -0.000 0.000 0.312 155 R C 0.254 176.618 176.300 0.108 0.000 1.181 155 R CA 0.999 57.162 56.100 0.104 0.000 0.836 155 R CB -1.161 29.181 30.300 0.069 0.000 1.324 155 R HN 0.656 nan 8.270 nan 0.000 0.501 156 M N -1.735 117.942 119.600 0.128 0.000 2.412 156 M HA 0.267 4.747 4.480 -0.000 0.000 0.315 156 M C 1.813 178.211 176.300 0.164 0.000 1.092 156 M CA 0.547 55.932 55.300 0.142 0.000 0.974 156 M CB 0.373 33.049 32.600 0.126 0.000 1.437 156 M HN 0.246 nan 8.290 nan 0.000 0.524 157 A N 0.825 123.772 122.820 0.212 0.000 1.903 157 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 157 A C 2.329 180.063 177.584 0.249 0.000 1.191 157 A CA 2.882 55.097 52.037 0.296 0.000 0.638 157 A CB -0.604 18.650 19.000 0.424 0.000 0.823 157 A HN 0.557 nan 8.150 nan 0.000 0.451 158 S N -2.679 113.089 115.700 0.113 0.000 2.404 158 S HA -0.040 4.430 4.470 -0.000 0.000 0.223 158 S C 1.979 176.423 174.600 -0.259 0.000 1.040 158 S CA 0.983 59.031 58.200 -0.254 0.000 0.957 158 S CB -0.794 62.261 63.200 -0.241 0.000 0.826 158 S HN 0.554 nan 8.310 nan 0.000 0.491 159 Y N 2.996 123.182 120.300 -0.190 0.000 2.163 159 Y HA 0.158 4.708 4.550 0.000 0.000 0.288 159 Y C 2.529 178.314 175.900 -0.192 0.000 1.136 159 Y CA 1.234 59.211 58.100 -0.205 0.000 1.147 159 Y CB -0.983 37.410 38.460 -0.111 0.000 0.987 159 Y HN 0.306 nan 8.280 nan 0.000 0.509 160 G N -0.735 108.048 108.800 -0.028 0.000 2.433 160 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 160 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 160 G C 1.864 176.689 174.900 -0.125 0.000 1.186 160 G CA 1.401 46.465 45.100 -0.059 0.000 0.779 160 G HN 0.516 nan 8.290 nan 0.000 0.543 161 S N 1.216 116.879 115.700 -0.061 0.000 2.382 161 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 161 S C 2.521 177.027 174.600 -0.156 0.000 1.027 161 S CA 2.019 60.230 58.200 0.018 0.000 0.991 161 S CB -0.666 62.684 63.200 0.249 0.000 0.823 161 S HN 0.647 nan 8.310 nan 0.000 0.469 162 S N 2.228 117.546 115.700 -0.638 0.000 2.368 162 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 162 S C 1.905 176.145 174.600 -0.600 0.000 1.029 162 S CA 0.705 58.219 58.200 -1.143 0.000 0.988 162 S CB -0.447 61.864 63.200 -1.482 0.000 0.838 162 S HN 0.403 nan 8.310 nan 0.000 0.462 163 K N 1.792 121.880 120.400 -0.520 0.000 2.155 163 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 163 K C 2.460 178.946 176.600 -0.191 0.000 1.052 163 K CA 1.149 57.216 56.287 -0.366 0.000 0.948 163 K CB -1.048 31.198 32.500 -0.424 0.000 0.728 163 K HN 0.531 nan 8.250 nan 0.000 0.448 164 A N 1.526 124.260 122.820 -0.143 0.000 1.930 164 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 164 A C 2.417 180.001 177.584 -0.001 0.000 1.175 164 A CA 1.788 53.794 52.037 -0.052 0.000 0.627 164 A CB -0.521 18.463 19.000 -0.027 0.000 0.815 164 A HN 0.264 nan 8.150 nan 0.000 0.443 165 A N -0.368 122.455 122.820 0.005 0.000 1.908 165 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 165 A C 2.214 179.826 177.584 0.047 0.000 1.181 165 A CA 1.892 53.975 52.037 0.077 0.000 0.627 165 A CB -0.999 18.103 19.000 0.170 0.000 0.818 165 A HN 0.410 nan 8.150 nan 0.000 0.445 166 V N 0.869 120.763 119.914 -0.033 0.000 2.332 166 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 166 V C 2.325 178.430 176.094 0.018 0.000 1.055 166 V CA 2.232 64.519 62.300 -0.022 0.000 1.038 166 V CB -1.051 30.719 31.823 -0.087 0.000 0.651 166 V HN 0.555 nan 8.190 nan 0.000 0.450 167 N N -0.443 118.270 118.700 0.020 0.000 2.084 167 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 167 N C 1.899 177.482 175.510 0.123 0.000 1.030 167 N CA 1.627 54.709 53.050 0.053 0.000 0.849 167 N CB -0.481 38.030 38.487 0.039 0.000 1.012 167 N HN 0.575 nan 8.380 nan 0.000 0.423 168 H N -0.005 119.070 119.070 0.010 0.000 2.436 168 H HA 0.129 4.685 4.556 -0.000 0.000 0.294 168 H C 1.857 177.206 175.328 0.034 0.000 1.048 168 H CA 0.470 56.530 56.048 0.021 0.000 1.353 168 H CB -0.345 29.426 29.762 0.015 0.000 1.414 168 H HN 0.055 nan 8.280 nan 0.000 0.536 169 L N -0.026 121.236 121.223 0.065 0.000 2.013 169 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 169 L C 2.157 179.047 176.870 0.034 0.000 1.073 169 L CA 2.221 57.083 54.840 0.036 0.000 0.753 169 L CB -0.945 41.163 42.059 0.082 0.000 0.890 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 T N -0.439 114.140 114.554 0.042 0.000 2.684 170 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 170 T C 1.945 176.659 174.700 0.023 0.000 1.036 170 T CA 1.873 63.995 62.100 0.036 0.000 1.148 170 T CB -0.280 68.608 68.868 0.033 0.000 0.863 170 T HN 0.392 nan 8.240 nan 0.000 0.436 171 R N 0.944 121.446 120.500 0.005 0.000 2.096 171 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 171 R C 2.423 178.751 176.300 0.046 0.000 1.127 171 R CA 1.146 57.253 56.100 0.011 0.000 0.968 171 R CB -0.220 30.077 30.300 -0.004 0.000 0.861 171 R HN 0.450 nan 8.270 nan 0.000 0.440 172 N N 1.083 119.744 118.700 -0.066 0.000 2.220 172 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 172 N C 2.066 177.647 175.510 0.118 0.000 1.023 172 N CA 1.223 54.260 53.050 -0.023 0.000 0.856 172 N CB 0.036 38.412 38.487 -0.185 0.000 0.997 172 N HN 0.251 nan 8.380 nan 0.000 0.429 173 I N -0.452 120.173 120.570 0.091 0.000 2.567 173 I HA -0.031 4.139 4.170 -0.000 0.000 0.257 173 I C 2.278 178.453 176.117 0.096 0.000 1.184 173 I CA 0.788 62.158 61.300 0.116 0.000 1.451 173 I CB -0.339 37.744 38.000 0.138 0.000 1.089 173 I HN -0.137 nan 8.210 nan 0.000 0.441 174 A N 1.821 124.687 122.820 0.077 0.000 1.927 174 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 174 A C 1.981 179.541 177.584 -0.040 0.000 1.185 174 A CA 2.098 54.133 52.037 -0.003 0.000 0.639 174 A CB -1.284 17.685 19.000 -0.052 0.000 0.820 174 A HN 0.544 nan 8.150 nan 0.000 0.451 175 F N 0.386 120.312 119.950 -0.040 0.000 2.234 175 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 175 F C 2.080 177.870 175.800 -0.018 0.000 1.087 175 F CA 1.625 59.605 58.000 -0.032 0.000 1.340 175 F CB -0.141 38.839 39.000 -0.035 0.000 1.031 175 F HN 0.242 nan 8.300 nan 0.000 0.500 176 D N -0.389 120.113 120.400 0.169 0.000 2.194 176 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 176 D C 2.246 178.574 176.300 0.047 0.000 0.964 176 D CA 1.710 55.770 54.000 0.100 0.000 0.846 176 D CB -0.212 40.644 40.800 0.093 0.000 0.962 176 D HN 0.337 nan 8.370 nan 0.000 0.490 177 V N -2.511 117.418 119.914 0.025 0.000 3.661 177 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 177 V C 2.083 178.163 176.094 -0.023 0.000 1.315 177 V CA 0.740 63.039 62.300 -0.003 0.000 1.072 177 V CB 0.008 31.827 31.823 -0.007 0.000 0.830 177 V HN 0.037 nan 8.190 nan 0.000 0.443 178 G N 1.957 110.731 108.800 -0.043 0.000 2.529 178 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 178 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 178 G C -0.017 174.858 174.900 -0.041 0.000 1.177 178 G CA 1.677 46.734 45.100 -0.072 0.000 0.773 178 G HN 0.629 nan 8.290 nan 0.000 0.573 179 P HA 0.038 nan 4.420 nan 0.000 0.226 179 P C 1.613 178.907 177.300 -0.009 0.000 1.153 179 P CA 0.817 63.911 63.100 -0.010 0.000 0.777 179 P CB -0.018 31.684 31.700 0.003 0.000 0.794 180 M N -1.913 117.679 119.600 -0.013 0.000 2.563 180 M HA 0.273 4.753 4.480 -0.000 0.000 0.231 180 M C 1.030 177.321 176.300 -0.016 0.000 1.136 180 M CA 0.610 55.901 55.300 -0.015 0.000 1.026 180 M CB -0.495 32.093 32.600 -0.020 0.000 1.597 180 M HN -0.009 nan 8.290 nan 0.000 0.495 181 G N 1.956 110.746 108.800 -0.017 0.000 2.147 181 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 181 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 181 G C -0.078 174.808 174.900 -0.023 0.000 1.005 181 G CA -0.136 44.953 45.100 -0.017 0.000 0.713 181 G HN 0.524 nan 8.290 nan 0.000 0.515 182 I N 0.432 120.984 120.570 -0.029 0.000 2.378 182 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 182 I C 0.765 176.854 176.117 -0.045 0.000 0.992 182 I CA -0.978 60.303 61.300 -0.031 0.000 1.154 182 I CB 1.318 39.304 38.000 -0.023 0.000 1.315 182 I HN 0.010 nan 8.210 nan 0.000 0.448 183 R N 4.853 125.322 120.500 -0.052 0.000 2.457 183 R HA 0.725 5.065 4.340 -0.000 0.000 0.284 183 R C -1.116 175.153 176.300 -0.051 0.000 1.024 183 R CA -0.801 55.258 56.100 -0.069 0.000 1.025 183 R CB 1.675 31.925 30.300 -0.084 0.000 1.063 183 R HN 0.347 nan 8.270 nan 0.000 0.493 184 V N 2.764 122.647 119.914 -0.053 0.000 2.524 184 V HA 0.370 4.490 4.120 -0.000 0.000 0.297 184 V C -0.625 175.454 176.094 -0.025 0.000 1.035 184 V CA -0.953 61.332 62.300 -0.024 0.000 0.867 184 V CB 1.497 33.317 31.823 -0.004 0.000 1.004 184 V HN 0.795 nan 8.190 nan 0.000 0.426 185 N N 2.144 120.836 118.700 -0.013 0.000 2.571 185 N HA 0.893 5.633 4.740 -0.000 0.000 0.273 185 N C -0.751 174.767 175.510 0.014 0.000 1.340 185 N CA -0.451 52.596 53.050 -0.005 0.000 0.789 185 N CB 2.893 41.370 38.487 -0.016 0.000 1.514 185 N HN 0.800 nan 8.380 nan 0.000 0.499 186 A N 0.485 123.318 122.820 0.021 0.000 2.498 186 A HA 0.798 5.117 4.320 -0.000 0.000 0.298 186 A C -1.112 176.491 177.584 0.032 0.000 1.075 186 A CA -0.526 51.525 52.037 0.023 0.000 0.714 186 A CB 1.196 20.206 19.000 0.017 0.000 1.299 186 A HN 0.570 nan 8.150 nan 0.000 0.407 187 I N 0.920 121.507 120.570 0.029 0.000 2.465 187 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 187 I C 0.267 176.398 176.117 0.022 0.000 1.014 187 I CA -0.538 60.784 61.300 0.036 0.000 1.093 187 I CB 2.186 40.213 38.000 0.045 0.000 1.267 187 I HN 0.730 nan 8.210 nan 0.000 0.431 188 A N 8.426 131.261 122.820 0.025 0.000 2.322 188 A HA 0.690 5.010 4.320 -0.000 0.000 0.327 188 A C -2.630 174.970 177.584 0.026 0.000 1.394 188 A CA -1.496 50.553 52.037 0.019 0.000 0.921 188 A CB -0.131 18.880 19.000 0.018 0.000 1.153 188 A HN 0.288 nan 8.150 nan 0.000 0.523 189 P HA 0.366 nan 4.420 nan 0.000 0.284 189 P C 0.602 177.919 177.300 0.029 0.000 1.253 189 P CA 0.148 63.264 63.100 0.027 0.000 0.800 189 P CB 1.505 33.219 31.700 0.023 0.000 0.961 190 G N 1.485 110.301 108.800 0.026 0.000 2.553 190 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 190 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 190 G C -0.482 174.431 174.900 0.022 0.000 1.349 190 G CA -0.584 44.532 45.100 0.026 0.000 1.037 190 G HN 0.601 nan 8.290 nan 0.000 0.508 191 A N -0.309 122.522 122.820 0.019 0.000 2.491 191 A HA 0.440 4.760 4.320 -0.000 0.000 0.261 191 A C 0.033 177.623 177.584 0.010 0.000 1.101 191 A CA -0.051 51.993 52.037 0.013 0.000 0.772 191 A CB -0.202 18.804 19.000 0.010 0.000 1.043 191 A HN 0.358 nan 8.150 nan 0.000 0.501 192 I N 2.617 123.191 120.570 0.008 0.000 2.353 192 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 192 I C 0.716 176.835 176.117 0.003 0.000 0.992 192 I CA -0.389 60.915 61.300 0.006 0.000 1.268 192 I CB 1.446 39.450 38.000 0.006 0.000 1.387 192 I HN 0.691 nan 8.210 nan 0.000 0.478 193 K N 4.312 124.713 120.400 0.002 0.000 2.150 193 K HA 0.100 4.420 4.320 -0.000 0.000 0.261 193 K C 1.029 177.629 176.600 0.000 0.000 1.127 193 K CA 0.051 56.339 56.287 0.001 0.000 0.989 193 K CB 0.448 32.948 32.500 0.000 0.000 1.475 193 K HN 0.791 nan 8.250 nan 0.000 0.391 194 T N 1.668 116.221 114.554 -0.000 0.000 2.953 194 T HA 0.007 4.357 4.350 -0.000 0.000 0.247 194 T C -0.235 174.465 174.700 -0.001 0.000 1.029 194 T CA 1.324 63.423 62.100 -0.000 0.000 1.144 194 T CB 0.119 68.987 68.868 -0.001 0.000 0.870 194 T HN 0.818 nan 8.240 nan 0.000 0.446 204 E N 0.512 120.707 120.200 -0.008 0.000 2.072 204 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 204 E C 2.129 178.723 176.600 -0.010 0.000 0.982 204 E CA 1.972 58.367 56.400 -0.009 0.000 0.803 204 E CB -1.203 28.493 29.700 -0.007 0.000 0.755 204 E HN 0.331 nan 8.360 nan 0.000 0.453 205 I N 0.909 121.474 120.570 -0.008 0.000 2.439 205 I HA 0.021 4.191 4.170 -0.000 0.000 0.251 205 I C 2.501 178.612 176.117 -0.010 0.000 1.139 205 I CA 2.298 63.593 61.300 -0.008 0.000 1.438 205 I CB -1.014 36.983 38.000 -0.006 0.000 1.085 205 I HN 0.530 nan 8.210 nan 0.000 0.427 206 E N 0.935 121.129 120.200 -0.010 0.000 2.086 206 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 206 E C 2.538 179.128 176.600 -0.016 0.000 1.027 206 E CA 3.205 59.598 56.400 -0.011 0.000 0.830 206 E CB -0.291 29.403 29.700 -0.010 0.000 0.751 206 E HN 0.660 nan 8.360 nan 0.000 0.456 207 R N 0.098 120.586 120.500 -0.020 0.000 2.152 207 R HA 0.081 4.420 4.340 -0.000 0.000 0.232 207 R C 2.271 178.547 176.300 -0.039 0.000 1.117 207 R CA 1.774 57.857 56.100 -0.029 0.000 0.981 207 R CB -1.334 28.951 30.300 -0.026 0.000 0.870 207 R HN 0.382 nan 8.270 nan 0.000 0.451 208 A N -0.160 122.642 122.820 -0.030 0.000 1.970 208 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 208 A C 2.418 179.984 177.584 -0.029 0.000 1.170 208 A CA 1.403 53.420 52.037 -0.033 0.000 0.645 208 A CB -0.189 18.801 19.000 -0.017 0.000 0.816 208 A HN 0.514 nan 8.150 nan 0.000 0.447 209 M N -0.684 118.906 119.600 -0.017 0.000 2.175 209 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 209 M C 1.441 177.734 176.300 -0.012 0.000 1.063 209 M CA 1.259 56.556 55.300 -0.005 0.000 1.119 209 M CB -0.151 32.448 32.600 -0.002 0.000 1.377 209 M HN 0.337 nan 8.290 nan 0.000 0.415 210 L N -0.069 121.135 121.223 -0.030 0.000 2.591 210 L HA -0.044 4.296 4.340 -0.000 0.000 0.228 210 L C 2.183 179.007 176.870 -0.076 0.000 1.133 210 L CA 0.136 54.955 54.840 -0.035 0.000 0.880 210 L CB -0.430 41.613 42.059 -0.027 0.000 1.033 210 L HN 0.317 nan 8.230 nan 0.000 0.450 211 K N -0.561 119.749 120.400 -0.150 0.000 2.147 211 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 211 K C 0.911 177.277 176.600 -0.390 0.000 1.049 211 K CA 1.241 57.351 56.287 -0.294 0.000 0.936 211 K CB -0.133 32.131 32.500 -0.394 0.000 0.722 211 K HN 0.368 nan 8.250 nan 0.000 0.446 212 H N 0.979 120.050 119.070 0.003 0.000 2.488 212 H HA 0.194 4.750 4.556 -0.000 0.000 0.294 212 H C -0.464 174.867 175.328 0.004 0.000 1.088 212 H CA -0.005 56.045 56.048 0.003 0.000 1.086 212 H CB 0.535 30.299 29.762 0.004 0.000 1.569 212 H HN 0.076 nan 8.280 nan 0.000 0.548 213 T N 2.729 117.315 114.554 0.054 0.000 2.929 213 T HA 0.142 4.492 4.350 -0.000 0.000 0.331 213 T C -1.591 173.122 174.700 0.023 0.000 1.120 213 T CA -1.373 60.750 62.100 0.038 0.000 0.973 213 T CB 1.953 70.833 68.868 0.020 0.000 1.036 213 T HN 0.049 nan 8.240 nan 0.000 0.502 214 P HA -0.098 nan 4.420 nan 0.000 0.218 214 P C 1.062 178.368 177.300 0.010 0.000 1.152 214 P CA 1.118 64.230 63.100 0.020 0.000 0.857 214 P CB 0.127 31.840 31.700 0.022 0.000 0.787 215 L N -2.778 118.450 121.223 0.008 0.000 2.591 215 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 215 L C 1.499 178.369 176.870 -0.001 0.000 1.133 215 L CA 0.426 55.267 54.840 0.003 0.000 0.880 215 L CB -1.035 41.026 42.059 0.003 0.000 1.033 215 L HN 0.094 nan 8.230 nan 0.000 0.450 216 G N 1.964 110.763 108.800 -0.002 0.000 2.309 216 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.286 216 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.286 216 G C 0.384 175.280 174.900 -0.008 0.000 1.002 216 G CA 1.069 46.164 45.100 -0.009 0.000 0.786 216 G HN 0.610 nan 8.290 nan 0.000 0.511 217 R N -1.617 118.880 120.500 -0.004 0.000 2.867 217 R HA 0.828 5.168 4.340 -0.000 0.000 0.268 217 R C -0.056 176.243 176.300 -0.000 0.000 1.014 217 R CA -1.319 54.779 56.100 -0.003 0.000 0.946 217 R CB 1.178 31.476 30.300 -0.003 0.000 1.208 217 R HN 0.085 nan 8.270 nan 0.000 0.477 218 L N 0.561 121.784 121.223 -0.000 0.000 2.468 218 L HA 0.446 4.786 4.340 -0.000 0.000 0.254 218 L C 1.006 177.878 176.870 0.004 0.000 1.171 218 L CA -0.444 54.398 54.840 0.003 0.000 0.809 218 L CB 0.853 42.913 42.059 0.002 0.000 1.155 218 L HN 0.915 nan 8.230 nan 0.000 0.473 219 G N -0.055 108.748 108.800 0.006 0.000 2.507 219 G HA2 0.384 4.344 3.960 -0.000 0.000 0.271 219 G HA3 0.384 4.344 3.960 -0.000 0.000 0.271 219 G C -0.772 174.132 174.900 0.006 0.000 1.189 219 G CA -0.242 44.863 45.100 0.007 0.000 0.859 219 G HN 0.471 nan 8.290 nan 0.000 0.542 220 E N -0.443 119.761 120.200 0.006 0.000 2.222 220 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 220 E C 1.263 177.867 176.600 0.007 0.000 0.982 220 E CA -0.030 56.374 56.400 0.005 0.000 0.842 220 E CB 1.601 31.304 29.700 0.005 0.000 1.144 220 E HN 0.369 nan 8.360 nan 0.000 0.397 221 A N 2.235 125.058 122.820 0.005 0.000 1.978 221 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 221 A C 1.850 179.438 177.584 0.007 0.000 1.170 221 A CA 1.936 53.974 52.037 0.003 0.000 0.636 221 A CB -0.391 18.608 19.000 -0.002 0.000 0.810 221 A HN 0.515 nan 8.150 nan 0.000 0.448 222 Q N 0.381 120.187 119.800 0.011 0.000 2.167 222 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 222 Q C 1.304 177.320 176.000 0.026 0.000 0.970 222 Q CA 1.845 57.659 55.803 0.019 0.000 0.855 222 Q CB -0.340 28.409 28.738 0.017 0.000 0.911 222 Q HN 0.666 nan 8.270 nan 0.000 0.438 223 D N -0.140 120.272 120.400 0.020 0.000 2.123 223 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 223 D C 1.635 177.957 176.300 0.038 0.000 0.992 223 D CA 1.185 55.200 54.000 0.024 0.000 0.833 223 D CB -0.025 40.785 40.800 0.017 0.000 0.954 223 D HN 0.313 nan 8.370 nan 0.000 0.455 224 I N 1.358 121.947 120.570 0.032 0.000 2.252 224 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 224 I C 2.596 178.744 176.117 0.051 0.000 1.102 224 I CA 0.475 61.797 61.300 0.037 0.000 1.385 224 I CB -1.554 36.457 38.000 0.017 0.000 1.064 224 I HN -0.133 nan 8.210 nan 0.000 0.414 225 A N 1.338 124.182 122.820 0.040 0.000 1.933 225 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 225 A C 2.095 179.764 177.584 0.142 0.000 1.175 225 A CA 1.634 53.705 52.037 0.055 0.000 0.628 225 A CB -0.660 18.357 19.000 0.029 0.000 0.814 225 A HN 0.416 nan 8.150 nan 0.000 0.444 226 N N 0.638 119.408 118.700 0.117 0.000 2.120 226 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 226 N C 1.887 177.515 175.510 0.198 0.000 1.024 226 N CA 1.630 54.764 53.050 0.140 0.000 0.852 226 N CB -0.625 37.906 38.487 0.074 0.000 1.003 226 N HN 0.467 nan 8.380 nan 0.000 0.424 227 A N 1.071 123.994 122.820 0.172 0.000 1.898 227 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 227 A C 2.379 180.120 177.584 0.263 0.000 1.181 227 A CA 1.839 54.008 52.037 0.219 0.000 0.620 227 A CB -0.912 18.175 19.000 0.146 0.000 0.819 227 A HN 0.298 nan 8.150 nan 0.000 0.442 228 A N -0.404 122.548 122.820 0.220 0.000 1.917 228 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 228 A C 2.156 179.999 177.584 0.431 0.000 1.182 228 A CA 1.949 54.146 52.037 0.268 0.000 0.633 228 A CB -0.618 18.481 19.000 0.164 0.000 0.819 228 A HN 0.778 nan 8.150 nan 0.000 0.448 229 L N -1.750 119.745 121.223 0.453 0.000 2.072 229 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 229 L C 2.155 179.135 176.870 0.183 0.000 1.079 229 L CA 2.087 57.110 54.840 0.305 0.000 0.752 229 L CB -0.784 41.448 42.059 0.289 0.000 0.906 229 L HN 0.414 nan 8.230 nan 0.000 0.436 230 F N 0.079 120.119 119.950 0.149 0.000 2.095 230 F HA -0.226 4.301 4.527 0.000 0.000 0.298 230 F C 1.983 177.807 175.800 0.040 0.000 1.104 230 F CA 1.959 60.041 58.000 0.137 0.000 1.232 230 F CB -0.489 38.627 39.000 0.194 0.000 0.987 230 F HN 0.061 nan 8.300 nan 0.000 0.475 231 L N -0.886 120.236 121.223 -0.168 0.000 2.217 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 231 L C 2.144 178.897 176.870 -0.195 0.000 1.107 231 L CA 0.760 55.433 54.840 -0.279 0.000 0.783 231 L CB -0.643 41.394 42.059 -0.038 0.000 0.919 231 L HN 0.270 nan 8.230 nan 0.000 0.442 232 C N -0.867 118.371 119.300 -0.103 0.000 2.696 232 C HA 0.091 4.551 4.460 -0.000 0.000 0.264 232 C C 1.711 176.569 174.990 -0.220 0.000 1.288 232 C CA -0.325 58.617 59.018 -0.126 0.000 1.717 232 C CB -0.909 26.790 27.740 -0.068 0.000 1.893 232 C HN 0.519 nan 8.230 nan 0.000 0.577 233 S N 1.072 116.622 115.700 -0.251 0.000 2.687 233 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 233 S C -1.916 172.524 174.600 -0.266 0.000 1.170 233 S CA -0.822 57.232 58.200 -0.243 0.000 1.008 233 S CB 1.141 64.222 63.200 -0.198 0.000 1.026 233 S HN -0.032 nan 8.310 nan 0.000 0.541 234 P HA 0.005 nan 4.420 nan 0.000 0.221 234 P C 1.316 178.458 177.300 -0.263 0.000 1.145 234 P CA 1.489 64.472 63.100 -0.196 0.000 0.795 234 P CB -0.297 31.319 31.700 -0.139 0.000 0.775 235 A N -0.212 122.360 122.820 -0.413 0.000 2.131 235 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 235 A C 1.890 179.267 177.584 -0.345 0.000 1.158 235 A CA 1.762 53.494 52.037 -0.508 0.000 0.665 235 A CB -1.050 17.280 19.000 -1.116 0.000 0.795 235 A HN 0.244 nan 8.150 nan 0.000 0.460 236 A N -1.582 120.948 122.820 -0.483 0.000 2.606 236 A HA 0.649 4.969 4.320 -0.000 0.000 0.290 236 A C 1.639 179.088 177.584 -0.225 0.000 1.174 236 A CA 0.840 52.576 52.037 -0.501 0.000 0.958 236 A CB -0.471 17.995 19.000 -0.890 0.000 1.194 236 A HN 0.902 nan 8.150 nan 0.000 0.526 237 A N -0.960 121.778 122.820 -0.137 0.000 2.042 237 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 237 A C 1.389 179.031 177.584 0.097 0.000 1.167 237 A CA 1.612 53.627 52.037 -0.038 0.000 0.649 237 A CB -0.524 18.456 19.000 -0.034 0.000 0.809 237 A HN 0.794 nan 8.150 nan 0.000 0.457 238 W N -0.396 120.835 121.300 -0.114 0.000 2.966 238 W HA 0.474 5.134 4.660 -0.000 0.000 0.406 238 W C -0.457 176.015 176.519 -0.078 0.000 1.027 238 W CA -0.920 56.374 57.345 -0.084 0.000 1.930 238 W CB 0.131 29.556 29.460 -0.058 0.000 1.144 238 W HN 0.034 nan 8.180 nan 0.000 0.626 239 I N 1.744 122.259 120.570 -0.092 0.000 2.354 239 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 239 I C 0.338 176.350 176.117 -0.174 0.000 0.989 239 I CA -0.489 60.718 61.300 -0.154 0.000 1.188 239 I CB 1.550 39.490 38.000 -0.101 0.000 1.342 239 I HN -0.329 nan 8.210 nan 0.000 0.457 240 S N 3.172 118.750 115.700 -0.204 0.000 2.547 240 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 240 S C 0.289 174.801 174.600 -0.147 0.000 1.150 240 S CA 0.245 58.344 58.200 -0.169 0.000 0.850 240 S CB 1.708 64.787 63.200 -0.202 0.000 1.118 240 S HN 1.085 nan 8.310 nan 0.000 0.461 241 G N 2.137 110.883 108.800 -0.089 0.000 2.168 241 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 241 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 241 G C -0.245 174.646 174.900 -0.015 0.000 0.997 241 G CA 0.364 45.441 45.100 -0.038 0.000 0.708 241 G HN 0.604 nan 8.290 nan 0.000 0.520 242 Q N -0.496 119.291 119.800 -0.022 0.000 2.230 242 Q HA 0.626 4.966 4.340 -0.000 0.000 0.253 242 Q C 0.102 176.115 176.000 0.021 0.000 0.919 242 Q CA -0.573 55.231 55.803 0.002 0.000 0.908 242 Q CB 2.113 30.851 28.738 -0.000 0.000 1.245 242 Q HN 0.286 nan 8.270 nan 0.000 0.437 243 V N 3.670 123.604 119.914 0.032 0.000 2.350 243 V HA 0.288 4.408 4.120 -0.000 0.000 0.285 243 V C -0.586 175.532 176.094 0.040 0.000 1.014 243 V CA -0.824 61.497 62.300 0.035 0.000 0.831 243 V CB 1.376 33.220 31.823 0.034 0.000 1.000 243 V HN 0.544 nan 8.190 nan 0.000 0.433 244 L N 5.286 126.538 121.223 0.048 0.000 2.287 244 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 244 L C 0.372 177.271 176.870 0.049 0.000 1.022 244 L CA 0.565 55.440 54.840 0.058 0.000 0.814 244 L CB 1.668 43.779 42.059 0.087 0.000 1.217 244 L HN 0.647 nan 8.230 nan 0.000 0.420 245 T N 4.921 119.499 114.554 0.041 0.000 2.749 245 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 245 T C -0.167 174.554 174.700 0.035 0.000 0.936 245 T CA -0.243 61.877 62.100 0.034 0.000 1.060 245 T CB 0.696 69.581 68.868 0.028 0.000 0.904 245 T HN 0.366 nan 8.240 nan 0.000 0.500 246 V N 4.459 124.394 119.914 0.035 0.000 2.257 246 V HA 0.423 4.543 4.120 -0.000 0.000 0.269 246 V C 0.621 176.731 176.094 0.026 0.000 1.040 246 V CA -0.481 61.838 62.300 0.032 0.000 0.813 246 V CB 0.489 32.334 31.823 0.038 0.000 1.065 246 V HN 1.071 nan 8.190 nan 0.000 0.457 247 S N 1.452 117.167 115.700 0.024 0.000 3.078 247 S HA 0.334 4.804 4.470 -0.000 0.000 0.248 247 S C 1.018 175.631 174.600 0.021 0.000 0.857 247 S CA 0.358 58.572 58.200 0.023 0.000 1.139 247 S CB 0.413 63.629 63.200 0.026 0.000 1.186 247 S HN 1.635 nan 8.310 nan 0.000 0.567 248 G N 0.687 109.497 108.800 0.018 0.000 2.203 248 G HA2 0.113 4.073 3.960 -0.000 0.000 0.263 248 G HA3 0.113 4.073 3.960 -0.000 0.000 0.263 248 G C 1.364 176.275 174.900 0.018 0.000 1.012 248 G CA 0.748 45.857 45.100 0.015 0.000 0.749 248 G HN 2.139 nan 8.290 nan 0.000 0.512 249 G N -2.794 106.018 108.800 0.021 0.000 2.176 249 G HA2 0.330 4.290 3.960 -0.000 0.000 0.232 249 G HA3 0.330 4.290 3.960 -0.000 0.000 0.232 249 G C 1.298 176.216 174.900 0.029 0.000 0.986 249 G CA 0.875 45.988 45.100 0.022 0.000 0.643 249 G HN 2.382 nan 8.290 nan 0.000 0.522 250 G N -1.723 107.098 108.800 0.035 0.000 2.815 250 G HA2 0.799 4.759 3.960 -0.000 0.000 0.305 250 G HA3 0.799 4.759 3.960 -0.000 0.000 0.305 250 G C -0.602 174.324 174.900 0.044 0.000 1.277 250 G CA 0.526 45.654 45.100 0.046 0.000 0.795 250 G HN 1.637 nan 8.290 nan 0.000 0.528 251 V N -2.010 117.938 119.914 0.057 0.000 2.513 251 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 251 V C -0.854 175.278 176.094 0.064 0.000 1.035 251 V CA -0.930 61.400 62.300 0.051 0.000 0.889 251 V CB 1.443 33.290 31.823 0.039 0.000 0.988 251 V HN 0.488 nan 8.190 nan 0.000 0.440 252 Q N 3.019 122.847 119.800 0.047 0.000 2.571 252 Q HA 0.519 4.859 4.340 -0.000 0.000 0.222 252 Q C -0.419 175.604 176.000 0.038 0.000 1.167 252 Q CA 0.392 56.219 55.803 0.040 0.000 0.966 252 Q CB 0.841 29.594 28.738 0.025 0.000 1.274 252 Q HN 0.928 nan 8.270 nan 0.000 0.552 253 E N 1.295 121.527 120.200 0.054 0.000 2.263 253 E HA 0.655 5.005 4.350 -0.000 0.000 0.264 253 E C -0.914 175.710 176.600 0.041 0.000 0.923 253 E CA -0.601 55.827 56.400 0.046 0.000 0.802 253 E CB 1.323 31.055 29.700 0.054 0.000 1.228 253 E HN 0.372 nan 8.360 nan 0.000 0.417 254 L N 0.000 121.240 121.223 0.028 0.000 2.949 254 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 254 L CA 0.000 54.853 54.840 0.021 0.000 0.813 254 L CB 0.000 42.065 42.059 0.010 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502