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 3qlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVVDGRVVI VTGAGGGIGR AHALAFAAEG ARVVVNDIGV GLDGSPASGG DATA SEQUENCE SAAQSVVDEI TAAGGEAVAD GSNVADWDQA AGLIQTAVET FGGLDVLVNN DATA SEQUENCE AGIVRDRMIA NTSEEEFDAV IAVHLKGHFA TMRHAAAYWR GLSKAGKAVD DATA SEQUENCE GRIINTSSGA GLQGSVGQGN YSAAKAGIAT LTLVGAAEMG RYGVTVNAIA DATA SEQUENCE PSARTRMTET VFAEXXXXXX XXFDAMAPEN VSPLVVWLGS AEARDVTGKV DATA SEQUENCE FEVEGGKIRV AEGWAHGPQI DKGARWDPAE LGPVVADLLG KARPPVPVYG DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 G N 0.437 109.235 108.800 -0.003 0.000 2.544 2 G HA2 0.495 4.454 3.960 -0.003 0.000 0.242 2 G HA3 0.495 4.454 3.960 -0.003 0.000 0.242 2 G C 1.059 175.954 174.900 -0.007 0.000 1.247 2 G CA 0.388 45.484 45.100 -0.005 0.000 0.840 2 G HN 1.886 nan 8.290 nan 0.000 0.578 3 V N 0.897 120.804 119.914 -0.012 0.000 2.594 3 V HA -0.139 3.979 4.120 -0.003 0.000 0.253 3 V C 2.044 178.117 176.094 -0.035 0.000 1.069 3 V CA 2.030 64.320 62.300 -0.015 0.000 1.082 3 V CB -0.259 31.558 31.823 -0.010 0.000 0.680 3 V HN 0.735 nan 8.190 nan 0.000 0.469 4 V N -2.442 117.461 119.914 -0.018 0.000 2.915 4 V HA 0.398 4.516 4.120 -0.003 0.000 0.364 4 V C -0.009 176.092 176.094 0.011 0.000 1.354 4 V CA -0.841 61.465 62.300 0.009 0.000 1.213 4 V CB 0.064 31.944 31.823 0.095 0.000 1.268 4 V HN 0.359 nan 8.190 nan 0.000 0.557 5 D N 1.859 122.257 120.400 -0.005 0.000 2.487 5 D HA 0.410 5.049 4.640 -0.003 0.000 0.243 5 D C 1.548 177.840 176.300 -0.014 0.000 1.154 5 D CA 2.365 56.360 54.000 -0.008 0.000 0.876 5 D CB 0.643 41.438 40.800 -0.008 0.000 1.161 5 D HN 0.707 nan 8.370 nan 0.000 0.478 6 G N 3.467 112.251 108.800 -0.026 0.000 2.234 6 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.260 6 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.260 6 G C 0.563 175.438 174.900 -0.042 0.000 0.987 6 G CA 0.143 45.222 45.100 -0.034 0.000 0.625 6 G HN 0.618 nan 8.290 nan 0.000 0.532 7 R N -0.131 120.350 120.500 -0.032 0.000 2.539 7 R HA 0.488 4.826 4.340 -0.003 0.000 0.275 7 R C -0.097 176.155 176.300 -0.079 0.000 1.077 7 R CA -0.240 55.846 56.100 -0.022 0.000 1.097 7 R CB 1.351 31.657 30.300 0.010 0.000 1.018 7 R HN 0.085 nan 8.270 nan 0.000 0.483 8 V N 3.597 123.474 119.914 -0.061 0.000 2.398 8 V HA 0.292 4.411 4.120 -0.003 0.000 0.286 8 V C -0.233 175.802 176.094 -0.098 0.000 1.026 8 V CA -0.554 61.671 62.300 -0.125 0.000 0.868 8 V CB 1.763 33.571 31.823 -0.025 0.000 0.982 8 V HN 0.424 nan 8.190 nan 0.000 0.443 9 V N 6.469 126.271 119.914 -0.187 0.000 2.588 9 V HA 0.518 4.637 4.120 -0.003 0.000 0.304 9 V C -0.237 175.725 176.094 -0.220 0.000 1.042 9 V CA -0.552 61.575 62.300 -0.289 0.000 0.877 9 V CB 2.035 33.465 31.823 -0.654 0.000 0.996 9 V HN 0.670 nan 8.190 nan 0.000 0.425 10 I N 4.387 124.848 120.570 -0.182 0.000 2.353 10 I HA 0.459 4.627 4.170 -0.003 0.000 0.293 10 I C -0.550 175.467 176.117 -0.167 0.000 0.992 10 I CA -0.519 60.698 61.300 -0.137 0.000 1.268 10 I CB 1.771 39.701 38.000 -0.116 0.000 1.387 10 I HN 0.306 nan 8.210 nan 0.000 0.478 11 V N 4.635 124.482 119.914 -0.112 0.000 2.448 11 V HA 0.345 4.464 4.120 -0.003 0.000 0.295 11 V C 0.259 176.337 176.094 -0.027 0.000 1.025 11 V CA -0.706 61.560 62.300 -0.056 0.000 0.859 11 V CB 1.754 33.586 31.823 0.015 0.000 0.988 11 V HN 0.836 nan 8.190 nan 0.000 0.431 12 T N 0.647 115.184 114.554 -0.028 0.000 2.909 12 T HA 0.558 4.906 4.350 -0.003 0.000 0.289 12 T C 0.995 175.694 174.700 -0.003 0.000 1.005 12 T CA 0.322 62.403 62.100 -0.031 0.000 1.084 12 T CB 1.371 70.203 68.868 -0.059 0.000 0.975 12 T HN 1.979 nan 8.240 nan 0.000 0.509 13 G N 1.117 109.911 108.800 -0.010 0.000 2.323 13 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.292 13 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.292 13 G C 0.623 175.526 174.900 0.004 0.000 1.040 13 G CA 0.010 45.107 45.100 -0.004 0.000 0.942 13 G HN 1.573 nan 8.290 nan 0.000 0.506 14 A N -0.493 122.330 122.820 0.006 0.000 2.379 14 A HA 0.619 4.937 4.320 -0.003 0.000 0.236 14 A C 2.199 179.786 177.584 0.005 0.000 1.272 14 A CA 1.435 53.481 52.037 0.014 0.000 0.886 14 A CB -0.001 19.016 19.000 0.029 0.000 0.962 14 A HN 1.411 nan 8.150 nan 0.000 0.504 15 G N -0.661 108.137 108.800 -0.004 0.000 2.572 15 G HA2 0.396 4.354 3.960 -0.003 0.000 0.216 15 G HA3 0.396 4.354 3.960 -0.003 0.000 0.216 15 G C 0.665 175.557 174.900 -0.014 0.000 1.133 15 G CA 0.826 45.921 45.100 -0.009 0.000 0.791 15 G HN 0.967 nan 8.290 nan 0.000 0.538 16 G N -2.981 105.808 108.800 -0.017 0.000 2.600 16 G HA2 0.598 4.557 3.960 -0.003 0.000 0.293 16 G HA3 0.598 4.557 3.960 -0.003 0.000 0.293 16 G C 0.322 175.203 174.900 -0.031 0.000 1.408 16 G CA 0.246 45.332 45.100 -0.023 0.000 0.782 16 G HN 1.274 nan 8.290 nan 0.000 0.482 17 G N -0.676 108.104 108.800 -0.034 0.000 2.564 17 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.273 17 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.273 17 G C 1.305 176.156 174.900 -0.082 0.000 1.242 17 G CA 0.589 45.663 45.100 -0.043 0.000 0.951 17 G HN 1.257 nan 8.290 nan 0.000 0.564 18 I N 1.665 122.170 120.570 -0.110 0.000 2.264 18 I HA -0.104 4.065 4.170 -0.003 0.000 0.248 18 I C 3.047 178.911 176.117 -0.422 0.000 1.111 18 I CA 1.926 63.076 61.300 -0.249 0.000 1.382 18 I CB -0.727 37.156 38.000 -0.195 0.000 1.060 18 I HN 0.652 nan 8.210 nan 0.000 0.418 19 G N 0.630 109.308 108.800 -0.203 0.000 2.418 19 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 19 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 19 G C 1.760 176.639 174.900 -0.035 0.000 1.158 19 G CA 0.688 45.733 45.100 -0.091 0.000 0.771 19 G HN 0.306 nan 8.290 nan 0.000 0.545 20 R N 0.635 121.111 120.500 -0.040 0.000 2.091 20 R HA -0.003 4.335 4.340 -0.003 0.000 0.238 20 R C 2.798 179.104 176.300 0.010 0.000 1.136 20 R CA 1.627 57.724 56.100 -0.004 0.000 0.959 20 R CB -0.456 29.837 30.300 -0.012 0.000 0.856 20 R HN 0.262 nan 8.270 nan 0.000 0.437 21 A N 0.763 123.556 122.820 -0.044 0.000 1.908 21 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 21 A C 1.861 179.506 177.584 0.102 0.000 1.181 21 A CA 1.649 53.682 52.037 -0.008 0.000 0.627 21 A CB -0.804 18.160 19.000 -0.059 0.000 0.818 21 A HN 0.475 nan 8.150 nan 0.000 0.445 22 H N -0.099 119.042 119.070 0.119 0.000 2.321 22 H HA -0.018 4.536 4.556 -0.003 0.000 0.300 22 H C 2.583 178.089 175.328 0.297 0.000 1.087 22 H CA 1.275 57.455 56.048 0.220 0.000 1.319 22 H CB -0.992 28.927 29.762 0.262 0.000 1.379 22 H HN 0.503 nan 8.280 nan 0.000 0.501 23 A N 1.269 124.273 122.820 0.306 0.000 1.892 23 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 23 A C 2.740 180.436 177.584 0.187 0.000 1.188 23 A CA 1.652 53.816 52.037 0.211 0.000 0.631 23 A CB -1.037 18.029 19.000 0.109 0.000 0.822 23 A HN 0.314 nan 8.150 nan 0.000 0.447 24 L N -0.939 120.365 121.223 0.135 0.000 2.046 24 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 24 L C 3.111 180.039 176.870 0.098 0.000 1.077 24 L CA 1.115 56.012 54.840 0.096 0.000 0.747 24 L CB -0.648 41.450 42.059 0.064 0.000 0.896 24 L HN 0.452 nan 8.230 nan 0.000 0.432 25 A N -0.151 122.735 122.820 0.110 0.000 1.902 25 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 25 A C 2.082 179.653 177.584 -0.022 0.000 1.181 25 A CA 1.451 53.505 52.037 0.028 0.000 0.623 25 A CB -0.807 18.191 19.000 -0.003 0.000 0.818 25 A HN 0.279 nan 8.150 nan 0.000 0.443 26 F N 0.135 120.104 119.950 0.031 0.000 2.102 26 F HA -0.126 4.401 4.527 -0.002 0.000 0.298 26 F C 2.840 178.631 175.800 -0.015 0.000 1.105 26 F CA 1.320 59.320 58.000 0.001 0.000 1.239 26 F CB -0.368 38.629 39.000 -0.006 0.000 0.991 26 F HN 0.262 nan 8.300 nan 0.000 0.474 27 A N -0.095 122.832 122.820 0.178 0.000 1.933 27 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 27 A C 2.313 179.925 177.584 0.047 0.000 1.175 27 A CA 1.619 53.705 52.037 0.082 0.000 0.628 27 A CB -1.302 17.735 19.000 0.062 0.000 0.814 27 A HN 0.327 nan 8.150 nan 0.000 0.444 28 A N -0.872 121.973 122.820 0.042 0.000 2.070 28 A HA -0.080 4.238 4.320 -0.003 0.000 0.220 28 A C 1.574 179.161 177.584 0.004 0.000 1.159 28 A CA 1.486 53.533 52.037 0.018 0.000 0.656 28 A CB -0.172 18.835 19.000 0.012 0.000 0.800 28 A HN 0.399 nan 8.150 nan 0.000 0.453 29 E N -1.460 118.740 120.200 -0.000 0.000 2.499 29 E HA 0.290 4.638 4.350 -0.003 0.000 0.199 29 E C 0.945 177.548 176.600 0.005 0.000 1.016 29 E CA 0.503 56.895 56.400 -0.013 0.000 0.933 29 E CB 0.080 29.747 29.700 -0.055 0.000 1.050 29 E HN 0.721 nan 8.360 nan 0.000 0.462 30 G N 0.974 109.781 108.800 0.012 0.000 2.176 30 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.232 30 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.232 30 G C 0.549 175.443 174.900 -0.010 0.000 0.986 30 G CA 0.047 45.147 45.100 0.000 0.000 0.643 30 G HN 0.480 nan 8.290 nan 0.000 0.522 31 A N 0.006 122.839 122.820 0.022 0.000 2.351 31 A HA 0.773 5.091 4.320 -0.003 0.000 0.257 31 A C 0.653 178.158 177.584 -0.132 0.000 1.087 31 A CA -0.052 51.976 52.037 -0.015 0.000 0.798 31 A CB 0.380 19.448 19.000 0.114 0.000 1.033 31 A HN 0.471 nan 8.150 nan 0.000 0.488 32 R N 0.522 120.835 120.500 -0.311 0.000 2.265 32 R HA 0.489 4.828 4.340 -0.003 0.000 0.319 32 R C -1.272 174.686 176.300 -0.570 0.000 1.006 32 R CA -0.338 55.370 56.100 -0.652 0.000 0.880 32 R CB 1.390 30.899 30.300 -1.319 0.000 1.077 32 R HN 0.442 nan 8.270 nan 0.000 0.454 33 V N 4.205 123.936 119.914 -0.304 0.000 2.459 33 V HA 0.251 4.369 4.120 -0.003 0.000 0.295 33 V C -0.078 176.082 176.094 0.111 0.000 1.029 33 V CA -0.898 61.351 62.300 -0.086 0.000 0.874 33 V CB 1.996 33.808 31.823 -0.019 0.000 0.985 33 V HN 0.454 nan 8.190 nan 0.000 0.438 34 V N 5.754 125.728 119.914 0.100 0.000 2.353 34 V HA 0.214 4.332 4.120 -0.003 0.000 0.264 34 V C 0.160 176.269 176.094 0.026 0.000 1.049 34 V CA -0.397 61.967 62.300 0.106 0.000 0.896 34 V CB 1.399 33.261 31.823 0.065 0.000 1.025 34 V HN 0.633 nan 8.190 nan 0.000 0.475 35 V N 6.239 126.174 119.914 0.034 0.000 2.322 35 V HA 0.205 4.323 4.120 -0.003 0.000 0.258 35 V C 0.598 176.691 176.094 -0.001 0.000 1.074 35 V CA -0.288 62.022 62.300 0.016 0.000 0.909 35 V CB 0.510 32.349 31.823 0.027 0.000 1.090 35 V HN 0.909 nan 8.190 nan 0.000 0.486 36 N N 4.666 123.358 118.700 -0.014 0.000 2.426 36 N HA 0.276 5.014 4.740 -0.003 0.000 0.275 36 N C -1.396 174.102 175.510 -0.019 0.000 1.019 36 N CA -0.208 52.827 53.050 -0.025 0.000 0.941 36 N CB 1.703 40.165 38.487 -0.041 0.000 1.123 36 N HN 0.735 nan 8.380 nan 0.000 0.486 37 D N 3.636 124.024 120.400 -0.020 0.000 2.836 37 D HA 0.107 4.745 4.640 -0.003 0.000 0.215 37 D C 1.020 177.309 176.300 -0.019 0.000 1.255 37 D CA -0.422 53.567 54.000 -0.017 0.000 0.822 37 D CB 1.519 42.311 40.800 -0.013 0.000 1.656 37 D HN 0.602 nan 8.370 nan 0.000 0.511 38 I N 0.077 120.636 120.570 -0.018 0.000 3.428 38 I HA 0.297 4.466 4.170 -0.003 0.000 0.286 38 I C 1.181 177.290 176.117 -0.014 0.000 1.287 38 I CA -0.121 61.170 61.300 -0.016 0.000 1.396 38 I CB -0.133 37.859 38.000 -0.013 0.000 1.062 38 I HN 0.255 nan 8.210 nan 0.000 0.471 39 G N 2.915 111.706 108.800 -0.015 0.000 2.265 39 G HA2 0.291 4.249 3.960 -0.003 0.000 0.240 39 G HA3 0.291 4.249 3.960 -0.003 0.000 0.240 39 G C 0.241 175.132 174.900 -0.015 0.000 1.270 39 G CA 0.192 45.283 45.100 -0.015 0.000 0.901 39 G HN 0.389 nan 8.290 nan 0.000 0.507 40 V N 2.071 121.977 119.914 -0.014 0.000 2.881 40 V HA 0.825 4.943 4.120 -0.003 0.000 0.303 40 V C 0.987 177.072 176.094 -0.015 0.000 1.070 40 V CA -0.092 62.200 62.300 -0.014 0.000 1.074 40 V CB 0.988 32.804 31.823 -0.012 0.000 1.012 40 V HN 0.873 nan 8.190 nan 0.000 0.482 41 G N 1.152 109.943 108.800 -0.015 0.000 2.531 41 G HA2 0.400 4.358 3.960 -0.003 0.000 0.281 41 G HA3 0.400 4.358 3.960 -0.003 0.000 0.281 41 G C 0.357 175.249 174.900 -0.013 0.000 1.382 41 G CA -0.279 44.812 45.100 -0.015 0.000 1.045 41 G HN 1.070 nan 8.290 nan 0.000 0.533 42 L N -0.144 121.071 121.223 -0.013 0.000 2.079 42 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 42 L C 2.188 179.052 176.870 -0.010 0.000 1.081 42 L CA 2.641 57.474 54.840 -0.011 0.000 0.752 42 L CB -0.391 41.661 42.059 -0.010 0.000 0.896 42 L HN 0.633 nan 8.230 nan 0.000 0.433 43 D N -1.408 118.985 120.400 -0.010 0.000 2.349 43 D HA 0.117 4.755 4.640 -0.003 0.000 0.224 43 D C 1.583 177.878 176.300 -0.009 0.000 1.029 43 D CA 0.655 54.649 54.000 -0.010 0.000 0.879 43 D CB -0.258 40.535 40.800 -0.010 0.000 0.906 43 D HN 0.398 nan 8.370 nan 0.000 0.528 44 G N 0.021 108.815 108.800 -0.010 0.000 2.176 44 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 44 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 44 G C 0.307 175.201 174.900 -0.010 0.000 0.979 44 G CA 0.450 45.545 45.100 -0.009 0.000 0.641 44 G HN 0.880 nan 8.290 nan 0.000 0.530 45 S N 0.103 115.796 115.700 -0.012 0.000 2.578 45 S HA 0.749 5.217 4.470 -0.003 0.000 0.283 45 S C -2.422 172.169 174.600 -0.015 0.000 1.195 45 S CA -1.630 56.562 58.200 -0.013 0.000 1.050 45 S CB 2.632 65.823 63.200 -0.015 0.000 1.012 45 S HN 0.058 nan 8.310 nan 0.000 0.511 46 P HA 0.251 nan 4.420 nan 0.000 0.265 46 P C 0.421 177.709 177.300 -0.020 0.000 1.193 46 P CA 1.048 64.138 63.100 -0.017 0.000 0.765 46 P CB 0.462 32.151 31.700 -0.018 0.000 0.823 47 A N 1.515 124.323 122.820 -0.019 0.000 2.816 47 A HA -0.204 4.114 4.320 -0.003 0.000 0.270 47 A C 0.945 178.518 177.584 -0.020 0.000 1.413 47 A CA 1.400 53.425 52.037 -0.019 0.000 0.866 47 A CB -2.619 16.367 19.000 -0.022 0.000 1.032 47 A HN 0.623 nan 8.150 nan 0.000 0.642 48 S N -0.746 114.943 115.700 -0.019 0.000 2.607 48 S HA 0.650 5.119 4.470 -0.003 0.000 0.272 48 S C 0.982 175.573 174.600 -0.016 0.000 1.166 48 S CA -0.118 58.071 58.200 -0.018 0.000 1.021 48 S CB 0.288 63.477 63.200 -0.018 0.000 1.113 48 S HN 1.985 nan 8.310 nan 0.000 0.531 49 G N -1.048 107.743 108.800 -0.015 0.000 2.265 49 G HA2 0.420 4.378 3.960 -0.003 0.000 0.240 49 G HA3 0.420 4.378 3.960 -0.003 0.000 0.240 49 G C 1.088 175.981 174.900 -0.013 0.000 1.270 49 G CA -0.086 45.006 45.100 -0.012 0.000 0.901 49 G HN 2.033 nan 8.290 nan 0.000 0.507 50 G N 0.750 109.542 108.800 -0.012 0.000 2.176 50 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.253 50 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.253 50 G C 0.820 175.709 174.900 -0.017 0.000 0.979 50 G CA 0.957 46.048 45.100 -0.014 0.000 0.641 50 G HN 1.936 nan 8.290 nan 0.000 0.530 51 S N -0.067 115.623 115.700 -0.016 0.000 2.632 51 S HA 0.768 5.236 4.470 -0.003 0.000 0.267 51 S C 1.764 176.353 174.600 -0.018 0.000 1.276 51 S CA 0.449 58.638 58.200 -0.018 0.000 0.998 51 S CB 1.767 64.957 63.200 -0.016 0.000 0.953 51 S HN 1.653 nan 8.310 nan 0.000 0.547 52 A N 1.760 124.567 122.820 -0.020 0.000 1.908 52 A HA 0.087 4.405 4.320 -0.003 0.000 0.218 52 A C 2.413 179.990 177.584 -0.013 0.000 1.181 52 A CA 1.972 53.997 52.037 -0.020 0.000 0.627 52 A CB -1.758 17.229 19.000 -0.022 0.000 0.818 52 A HN 1.372 nan 8.150 nan 0.000 0.445 53 A N -1.076 121.738 122.820 -0.011 0.000 1.883 53 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 53 A C 2.164 179.747 177.584 -0.001 0.000 1.186 53 A CA 2.265 54.299 52.037 -0.005 0.000 0.624 53 A CB -0.569 18.426 19.000 -0.008 0.000 0.822 53 A HN 0.529 nan 8.150 nan 0.000 0.444 54 Q N -0.106 119.691 119.800 -0.005 0.000 2.167 54 Q HA -0.101 4.237 4.340 -0.003 0.000 0.202 54 Q C 2.234 178.235 176.000 0.001 0.000 0.970 54 Q CA 1.868 57.669 55.803 -0.002 0.000 0.855 54 Q CB -0.536 28.198 28.738 -0.007 0.000 0.911 54 Q HN 0.576 nan 8.270 nan 0.000 0.438 55 S N -1.459 114.238 115.700 -0.004 0.000 2.368 55 S HA -0.112 4.356 4.470 -0.003 0.000 0.225 55 S C 1.779 176.381 174.600 0.003 0.000 1.030 55 S CA 1.356 59.553 58.200 -0.004 0.000 0.999 55 S CB -0.305 62.887 63.200 -0.014 0.000 0.844 55 S HN 0.304 nan 8.310 nan 0.000 0.459 56 V N 1.350 121.267 119.914 0.006 0.000 2.358 56 V HA -0.098 4.020 4.120 -0.003 0.000 0.246 56 V C 2.455 178.564 176.094 0.024 0.000 1.047 56 V CA 1.607 63.916 62.300 0.015 0.000 1.035 56 V CB -0.692 31.140 31.823 0.016 0.000 0.658 56 V HN 0.400 nan 8.190 nan 0.000 0.452 57 V N 0.457 120.386 119.914 0.024 0.000 2.287 57 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 57 V C 2.290 178.402 176.094 0.030 0.000 1.053 57 V CA 2.351 64.672 62.300 0.034 0.000 1.027 57 V CB -0.724 31.119 31.823 0.032 0.000 0.646 57 V HN 0.573 nan 8.190 nan 0.000 0.447 58 D N -0.437 119.975 120.400 0.020 0.000 2.178 58 D HA -0.144 4.494 4.640 -0.003 0.000 0.201 58 D C 2.205 178.517 176.300 0.020 0.000 0.980 58 D CA 1.075 55.086 54.000 0.018 0.000 0.842 58 D CB -0.179 40.627 40.800 0.011 0.000 0.948 58 D HN 0.577 nan 8.370 nan 0.000 0.472 59 E N 0.268 120.480 120.200 0.020 0.000 2.051 59 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 59 E C 2.340 178.955 176.600 0.026 0.000 0.991 59 E CA 0.512 56.925 56.400 0.021 0.000 0.799 59 E CB -0.032 29.681 29.700 0.021 0.000 0.748 59 E HN 0.303 nan 8.360 nan 0.000 0.449 60 I N 1.255 121.844 120.570 0.032 0.000 2.179 60 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 60 I C 2.891 179.028 176.117 0.033 0.000 1.088 60 I CA 1.671 62.993 61.300 0.036 0.000 1.357 60 I CB -0.534 37.493 38.000 0.044 0.000 1.051 60 I HN 0.253 nan 8.210 nan 0.000 0.409 61 T N -0.926 113.649 114.554 0.034 0.000 2.821 61 T HA -0.051 4.297 4.350 -0.003 0.000 0.267 61 T C 1.979 176.694 174.700 0.026 0.000 1.046 61 T CA 0.884 63.004 62.100 0.033 0.000 1.139 61 T CB -0.453 68.436 68.868 0.035 0.000 0.871 61 T HN 0.321 nan 8.240 nan 0.000 0.454 62 A N 1.769 124.603 122.820 0.023 0.000 1.972 62 A HA 0.403 4.721 4.320 -0.003 0.000 0.219 62 A C 2.619 180.214 177.584 0.019 0.000 1.169 62 A CA 1.530 53.578 52.037 0.019 0.000 0.635 62 A CB -1.160 17.850 19.000 0.018 0.000 0.810 62 A HN 0.799 nan 8.150 nan 0.000 0.446 63 A N -1.927 120.905 122.820 0.021 0.000 2.238 63 A HA 0.413 4.731 4.320 -0.003 0.000 0.208 63 A C 1.684 179.279 177.584 0.018 0.000 1.177 63 A CA 1.197 53.245 52.037 0.019 0.000 0.804 63 A CB -0.835 18.178 19.000 0.021 0.000 0.823 63 A HN 1.862 nan 8.150 nan 0.000 0.482 64 G N -2.369 106.443 108.800 0.020 0.000 2.144 64 G HA2 0.016 3.974 3.960 -0.003 0.000 0.218 64 G HA3 0.016 3.974 3.960 -0.003 0.000 0.218 64 G C 0.624 175.536 174.900 0.019 0.000 0.988 64 G CA 0.196 45.307 45.100 0.018 0.000 0.659 64 G HN 1.299 nan 8.290 nan 0.000 0.522 65 G N -0.882 107.931 108.800 0.022 0.000 2.557 65 G HA2 0.675 4.633 3.960 -0.003 0.000 0.302 65 G HA3 0.675 4.633 3.960 -0.003 0.000 0.302 65 G C -0.566 174.351 174.900 0.029 0.000 1.311 65 G CA -0.451 44.660 45.100 0.018 0.000 1.030 65 G HN 0.330 nan 8.290 nan 0.000 0.509 66 E N -1.045 119.166 120.200 0.019 0.000 2.234 66 E HA 0.587 4.936 4.350 -0.003 0.000 0.266 66 E C -0.648 176.001 176.600 0.082 0.000 0.877 66 E CA -0.637 55.802 56.400 0.065 0.000 0.758 66 E CB 2.214 31.945 29.700 0.052 0.000 1.170 66 E HN 0.705 nan 8.360 nan 0.000 0.415 67 A N 1.836 124.778 122.820 0.203 0.000 2.601 67 A HA 0.725 5.043 4.320 -0.003 0.000 0.291 67 A C -1.591 176.143 177.584 0.250 0.000 1.075 67 A CA -0.527 51.656 52.037 0.243 0.000 0.671 67 A CB 1.652 20.719 19.000 0.112 0.000 1.277 67 A HN 0.309 nan 8.150 nan 0.000 0.417 68 V N 0.065 120.106 119.914 0.212 0.000 2.971 68 V HA 0.758 4.876 4.120 -0.003 0.000 0.309 68 V C 0.377 176.492 176.094 0.035 0.000 1.130 68 V CA -0.165 62.172 62.300 0.061 0.000 0.964 68 V CB 1.988 33.763 31.823 -0.079 0.000 1.029 68 V HN 1.765 nan 8.190 nan 0.000 0.427 69 A N 2.301 125.121 122.820 0.000 0.000 2.316 69 A HA 0.712 5.031 4.320 -0.003 0.000 0.284 69 A C -0.499 177.068 177.584 -0.028 0.000 1.115 69 A CA -0.178 51.854 52.037 -0.008 0.000 0.812 69 A CB 0.600 19.593 19.000 -0.011 0.000 1.064 69 A HN 0.865 nan 8.150 nan 0.000 0.489 70 D N 1.176 121.559 120.400 -0.028 0.000 2.964 70 D HA 0.398 5.036 4.640 -0.003 0.000 0.234 70 D C 0.181 176.459 176.300 -0.037 0.000 1.223 70 D CA -0.028 53.946 54.000 -0.042 0.000 0.889 70 D CB 1.931 42.699 40.800 -0.053 0.000 1.609 70 D HN 0.547 nan 8.370 nan 0.000 0.523 71 G N 1.660 110.437 108.800 -0.039 0.000 3.434 71 G HA2 0.098 4.056 3.960 -0.003 0.000 0.258 71 G HA3 0.098 4.056 3.960 -0.003 0.000 0.258 71 G C 0.290 175.170 174.900 -0.033 0.000 1.128 71 G CA -0.165 44.915 45.100 -0.032 0.000 0.792 71 G HN 0.351 nan 8.290 nan 0.000 0.539 72 S N 0.994 116.669 115.700 -0.042 0.000 2.552 72 S HA 0.026 4.494 4.470 -0.003 0.000 0.289 72 S C 0.327 174.909 174.600 -0.030 0.000 1.304 72 S CA -0.271 57.903 58.200 -0.042 0.000 1.063 72 S CB 0.890 64.053 63.200 -0.062 0.000 0.848 72 S HN 0.409 nan 8.310 nan 0.000 0.499 73 N N 2.532 121.221 118.700 -0.017 0.000 2.406 73 N HA 0.079 4.818 4.740 -0.003 0.000 0.251 73 N C 0.965 176.476 175.510 0.003 0.000 1.069 73 N CA -0.579 52.468 53.050 -0.005 0.000 0.947 73 N CB 0.863 39.355 38.487 0.008 0.000 1.111 73 N HN 0.423 nan 8.380 nan 0.000 0.497 74 V N 2.210 122.122 119.914 -0.004 0.000 2.913 74 V HA -0.017 4.102 4.120 -0.003 0.000 0.260 74 V C 1.803 177.925 176.094 0.048 0.000 1.098 74 V CA 1.644 63.944 62.300 0.000 0.000 1.121 74 V CB -1.177 30.636 31.823 -0.018 0.000 0.714 74 V HN 0.567 nan 8.190 nan 0.000 0.487 75 A N 0.123 122.980 122.820 0.062 0.000 2.168 75 A HA -0.042 4.276 4.320 -0.003 0.000 0.215 75 A C 1.327 178.999 177.584 0.146 0.000 1.152 75 A CA 0.989 53.089 52.037 0.105 0.000 0.716 75 A CB -0.452 18.592 19.000 0.073 0.000 0.794 75 A HN 0.618 nan 8.150 nan 0.000 0.465 76 D N -0.966 119.505 120.400 0.118 0.000 2.313 76 D HA 0.005 4.643 4.640 -0.003 0.000 0.239 76 D C 0.594 177.020 176.300 0.209 0.000 1.142 76 D CA -0.652 53.435 54.000 0.144 0.000 0.847 76 D CB 0.217 41.065 40.800 0.080 0.000 1.082 76 D HN 0.482 nan 8.370 nan 0.000 0.480 77 W N 3.880 125.218 121.300 0.064 0.000 2.338 77 W HA -0.191 4.465 4.660 -0.008 0.000 0.304 77 W C 0.753 177.324 176.519 0.087 0.000 1.212 77 W CA 0.862 58.285 57.345 0.130 0.000 1.264 77 W CB 0.353 29.893 29.460 0.135 0.000 1.142 77 W HN 0.508 nan 8.180 nan 0.000 0.512 78 D N -0.451 120.093 120.400 0.240 0.000 2.183 78 D HA -0.163 4.476 4.640 -0.003 0.000 0.203 78 D C 2.105 178.364 176.300 -0.067 0.000 0.969 78 D CA 1.268 55.297 54.000 0.048 0.000 0.842 78 D CB -0.530 40.309 40.800 0.066 0.000 0.957 78 D HN 0.380 nan 8.370 nan 0.000 0.484 79 Q N 0.318 120.104 119.800 -0.023 0.000 2.167 79 Q HA -0.005 4.333 4.340 -0.003 0.000 0.202 79 Q C 2.186 178.122 176.000 -0.106 0.000 0.970 79 Q CA 1.069 56.837 55.803 -0.058 0.000 0.855 79 Q CB -0.023 28.701 28.738 -0.023 0.000 0.911 79 Q HN 0.191 nan 8.270 nan 0.000 0.438 80 A N 1.331 124.090 122.820 -0.102 0.000 1.902 80 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 80 A C 2.323 179.749 177.584 -0.263 0.000 1.181 80 A CA 1.627 53.583 52.037 -0.135 0.000 0.623 80 A CB -0.777 18.171 19.000 -0.086 0.000 0.818 80 A HN 0.398 nan 8.150 nan 0.000 0.443 81 A N -0.499 121.987 122.820 -0.556 0.000 1.908 81 A HA 0.075 4.394 4.320 -0.003 0.000 0.218 81 A C 2.410 179.775 177.584 -0.366 0.000 1.181 81 A CA 2.003 53.584 52.037 -0.761 0.000 0.627 81 A CB -1.393 17.010 19.000 -0.995 0.000 0.818 81 A HN 0.782 nan 8.150 nan 0.000 0.445 82 G N -0.476 108.169 108.800 -0.259 0.000 2.422 82 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.218 82 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.218 82 G C 1.431 176.228 174.900 -0.173 0.000 1.140 82 G CA 1.098 46.089 45.100 -0.182 0.000 0.775 82 G HN 0.483 nan 8.290 nan 0.000 0.545 83 L N 1.004 122.125 121.223 -0.171 0.000 2.017 83 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 83 L C 2.522 179.278 176.870 -0.191 0.000 1.073 83 L CA 1.367 56.114 54.840 -0.154 0.000 0.745 83 L CB -0.427 41.552 42.059 -0.134 0.000 0.894 83 L HN 0.094 nan 8.230 nan 0.000 0.432 84 I N -0.418 120.009 120.570 -0.238 0.000 2.208 84 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 84 I C 2.508 178.424 176.117 -0.335 0.000 1.097 84 I CA 1.131 62.238 61.300 -0.321 0.000 1.363 84 I CB -1.617 36.171 38.000 -0.354 0.000 1.051 84 I HN 0.401 nan 8.210 nan 0.000 0.413 85 Q N 0.304 119.944 119.800 -0.267 0.000 2.170 85 Q HA -0.132 4.206 4.340 -0.003 0.000 0.203 85 Q C 2.272 178.156 176.000 -0.192 0.000 0.976 85 Q CA 1.655 57.324 55.803 -0.223 0.000 0.858 85 Q CB -0.922 27.714 28.738 -0.170 0.000 0.907 85 Q HN 0.487 nan 8.270 nan 0.000 0.433 86 T N 1.361 115.810 114.554 -0.175 0.000 2.720 86 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 86 T C 1.831 176.432 174.700 -0.166 0.000 1.037 86 T CA 1.639 63.643 62.100 -0.160 0.000 1.144 86 T CB -0.250 68.537 68.868 -0.135 0.000 0.864 86 T HN 0.443 nan 8.240 nan 0.000 0.444 87 A N 0.812 123.545 122.820 -0.146 0.000 1.877 87 A HA -0.040 4.278 4.320 -0.003 0.000 0.216 87 A C 2.601 180.138 177.584 -0.078 0.000 1.186 87 A CA 1.424 53.424 52.037 -0.061 0.000 0.620 87 A CB -0.968 17.979 19.000 -0.088 0.000 0.822 87 A HN 0.359 nan 8.150 nan 0.000 0.443 88 V N 0.124 119.923 119.914 -0.192 0.000 2.358 88 V HA -0.253 3.866 4.120 -0.003 0.000 0.246 88 V C 2.396 178.437 176.094 -0.088 0.000 1.047 88 V CA 2.271 64.475 62.300 -0.159 0.000 1.035 88 V CB -0.885 30.775 31.823 -0.273 0.000 0.658 88 V HN 0.637 nan 8.190 nan 0.000 0.452 89 E N -0.120 120.006 120.200 -0.124 0.000 2.072 89 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 89 E C 2.282 178.789 176.600 -0.154 0.000 0.985 89 E CA 1.781 58.112 56.400 -0.115 0.000 0.801 89 E CB -0.223 29.405 29.700 -0.120 0.000 0.750 89 E HN 0.581 nan 8.360 nan 0.000 0.452 90 T N -0.183 114.219 114.554 -0.253 0.000 2.851 90 T HA -0.006 4.342 4.350 -0.003 0.000 0.262 90 T C 1.189 175.617 174.700 -0.453 0.000 1.043 90 T CA 0.891 62.708 62.100 -0.472 0.000 1.140 90 T CB -0.049 68.329 68.868 -0.818 0.000 0.872 90 T HN 0.117 nan 8.240 nan 0.000 0.446 91 F N -0.236 119.689 119.950 -0.041 0.000 2.706 91 F HA 0.429 4.955 4.527 -0.001 0.000 0.313 91 F C 1.823 177.617 175.800 -0.010 0.000 1.096 91 F CA -0.204 57.782 58.000 -0.024 0.000 1.219 91 F CB 0.918 39.903 39.000 -0.026 0.000 1.051 91 F HN 0.307 nan 8.300 nan 0.000 0.568 92 G N 0.683 109.557 108.800 0.125 0.000 2.194 92 G HA2 0.024 3.982 3.960 -0.003 0.000 0.236 92 G HA3 0.024 3.982 3.960 -0.003 0.000 0.236 92 G C 0.386 175.358 174.900 0.119 0.000 0.987 92 G CA -0.246 44.913 45.100 0.099 0.000 0.635 92 G HN 0.895 nan 8.290 nan 0.000 0.520 93 G N -1.484 107.389 108.800 0.122 0.000 2.341 93 G HA2 0.644 4.602 3.960 -0.003 0.000 0.299 93 G HA3 0.644 4.602 3.960 -0.003 0.000 0.299 93 G C -2.159 172.794 174.900 0.089 0.000 1.274 93 G CA 0.118 45.319 45.100 0.168 0.000 0.853 93 G HN 1.496 nan 8.290 nan 0.000 0.493 94 L N -0.190 121.148 121.223 0.190 0.000 2.493 94 L HA 0.718 5.056 4.340 -0.003 0.000 0.265 94 L C -0.589 176.574 176.870 0.488 0.000 0.954 94 L CA -0.520 54.414 54.840 0.156 0.000 0.844 94 L CB 2.139 44.093 42.059 -0.174 0.000 1.302 94 L HN 0.611 nan 8.230 nan 0.000 0.405 95 D N 2.713 123.321 120.400 0.346 0.000 2.482 95 D HA 0.244 4.882 4.640 -0.003 0.000 0.251 95 D C -0.447 176.021 176.300 0.280 0.000 1.073 95 D CA 0.771 54.955 54.000 0.308 0.000 0.892 95 D CB 1.457 42.323 40.800 0.111 0.000 1.202 95 D HN 0.250 nan 8.370 nan 0.000 0.496 96 V N 2.021 122.063 119.914 0.213 0.000 2.686 96 V HA 0.337 4.455 4.120 -0.003 0.000 0.306 96 V C -1.125 175.012 176.094 0.071 0.000 1.065 96 V CA -0.927 61.433 62.300 0.100 0.000 0.894 96 V CB 2.859 34.629 31.823 -0.088 0.000 1.004 96 V HN -0.023 nan 8.190 nan 0.000 0.424 97 L N 6.082 127.389 121.223 0.140 0.000 2.325 97 L HA 0.777 5.115 4.340 -0.003 0.000 0.281 97 L C -0.783 176.067 176.870 -0.034 0.000 1.004 97 L CA -0.089 54.769 54.840 0.030 0.000 0.823 97 L CB 1.794 43.908 42.059 0.092 0.000 1.236 97 L HN 0.442 nan 8.230 nan 0.000 0.415 98 V N 5.336 125.188 119.914 -0.104 0.000 2.313 98 V HA 0.444 4.562 4.120 -0.003 0.000 0.278 98 V C -0.163 175.878 176.094 -0.088 0.000 1.017 98 V CA -0.703 61.549 62.300 -0.080 0.000 0.823 98 V CB 1.038 32.808 31.823 -0.089 0.000 1.010 98 V HN 0.716 nan 8.190 nan 0.000 0.443 99 N N 3.876 122.480 118.700 -0.160 0.000 2.401 99 N HA 0.167 4.906 4.740 -0.003 0.000 0.255 99 N C 0.623 176.037 175.510 -0.159 0.000 1.110 99 N CA 0.188 53.021 53.050 -0.362 0.000 0.949 99 N CB 1.202 39.094 38.487 -0.991 0.000 1.110 99 N HN 0.823 nan 8.380 nan 0.000 0.490 100 N N 1.200 119.890 118.700 -0.017 0.000 2.218 100 N HA 0.088 4.826 4.740 -0.003 0.000 0.224 100 N C -0.238 175.339 175.510 0.110 0.000 1.248 100 N CA -0.289 52.842 53.050 0.135 0.000 0.875 100 N CB 0.358 38.955 38.487 0.184 0.000 1.165 100 N HN 0.414 nan 8.380 nan 0.000 0.485 101 A N 0.234 123.074 122.820 0.033 0.000 2.567 101 A HA 0.514 4.832 4.320 -0.003 0.000 0.240 101 A C 0.618 178.140 177.584 -0.104 0.000 1.053 101 A CA 0.848 52.875 52.037 -0.017 0.000 0.755 101 A CB -0.494 18.484 19.000 -0.036 0.000 0.978 101 A HN 0.440 nan 8.150 nan 0.000 0.507 102 G N 0.567 109.274 108.800 -0.155 0.000 2.646 102 G HA2 0.621 4.580 3.960 -0.003 0.000 0.291 102 G HA3 0.621 4.580 3.960 -0.003 0.000 0.291 102 G C -0.804 174.009 174.900 -0.144 0.000 1.445 102 G CA -0.115 44.711 45.100 -0.456 0.000 0.814 102 G HN 1.505 nan 8.290 nan 0.000 0.495 103 I N -1.957 118.585 120.570 -0.048 0.000 3.074 103 I HA 0.891 5.059 4.170 -0.003 0.000 0.310 103 I C -0.560 175.736 176.117 0.299 0.000 1.153 103 I CA -1.536 59.837 61.300 0.120 0.000 0.993 103 I CB 2.274 40.309 38.000 0.058 0.000 1.237 103 I HN 0.588 nan 8.210 nan 0.000 0.443 104 V N 0.903 120.906 119.914 0.148 0.000 2.680 104 V HA 0.729 4.847 4.120 -0.003 0.000 0.309 104 V C -0.502 175.626 176.094 0.056 0.000 1.052 104 V CA -0.565 61.787 62.300 0.087 0.000 0.908 104 V CB 1.802 33.572 31.823 -0.088 0.000 1.001 104 V HN 0.859 nan 8.190 nan 0.000 0.431 105 R N 1.946 122.482 120.500 0.059 0.000 2.639 105 R HA 0.366 4.705 4.340 -0.003 0.000 0.273 105 R C -1.297 175.028 176.300 0.040 0.000 1.732 105 R CA -0.428 55.700 56.100 0.048 0.000 1.586 105 R CB 0.696 31.035 30.300 0.066 0.000 1.263 105 R HN 0.830 nan 8.270 nan 0.000 0.615 106 D N 2.473 122.878 120.400 0.008 0.000 2.371 106 D HA 0.201 4.839 4.640 -0.003 0.000 0.256 106 D C 0.309 176.622 176.300 0.022 0.000 1.193 106 D CA 0.413 54.413 54.000 0.001 0.000 0.881 106 D CB 0.990 41.769 40.800 -0.036 0.000 1.143 106 D HN -0.036 nan 8.370 nan 0.000 0.473 107 R N 1.821 122.345 120.500 0.040 0.000 2.680 107 R HA 0.315 4.653 4.340 -0.003 0.000 0.269 107 R C -0.090 176.239 176.300 0.049 0.000 1.026 107 R CA -0.856 55.270 56.100 0.043 0.000 0.889 107 R CB 1.114 31.447 30.300 0.054 0.000 1.241 107 R HN 0.324 nan 8.270 nan 0.000 0.463 108 M N 2.147 121.771 119.600 0.041 0.000 2.252 108 M HA 0.072 4.550 4.480 -0.003 0.000 0.321 108 M C 1.928 178.258 176.300 0.049 0.000 1.070 108 M CA 0.342 55.667 55.300 0.042 0.000 1.143 108 M CB -0.083 32.536 32.600 0.032 0.000 1.498 108 M HN 0.612 nan 8.290 nan 0.000 0.445 109 I N 1.869 122.471 120.570 0.052 0.000 2.208 109 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 109 I C 2.186 178.324 176.117 0.035 0.000 1.097 109 I CA 1.667 62.999 61.300 0.053 0.000 1.363 109 I CB -0.330 37.699 38.000 0.048 0.000 1.051 109 I HN 0.858 nan 8.210 nan 0.000 0.413 110 A N -0.295 122.541 122.820 0.027 0.000 2.121 110 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 110 A C 1.860 179.455 177.584 0.019 0.000 1.154 110 A CA 1.369 53.416 52.037 0.017 0.000 0.679 110 A CB -0.374 18.635 19.000 0.015 0.000 0.795 110 A HN 0.432 nan 8.150 nan 0.000 0.458 111 N N -0.237 118.479 118.700 0.027 0.000 2.235 111 N HA 0.060 4.798 4.740 -0.003 0.000 0.231 111 N C -0.854 174.679 175.510 0.039 0.000 1.177 111 N CA 0.154 53.221 53.050 0.028 0.000 0.874 111 N CB 0.457 38.960 38.487 0.026 0.000 1.097 111 N HN 0.191 nan 8.380 nan 0.000 0.518 112 T N 0.633 115.216 114.554 0.048 0.000 2.771 112 T HA 0.192 4.541 4.350 -0.003 0.000 0.291 112 T C 0.619 175.360 174.700 0.068 0.000 0.954 112 T CA -0.359 61.785 62.100 0.073 0.000 1.045 112 T CB 1.201 70.134 68.868 0.109 0.000 0.917 112 T HN 0.188 nan 8.240 nan 0.000 0.484 113 S N 2.285 118.030 115.700 0.074 0.000 2.614 113 S HA 0.184 4.652 4.470 -0.003 0.000 0.265 113 S C 1.334 175.994 174.600 0.099 0.000 1.303 113 S CA -0.733 57.507 58.200 0.067 0.000 1.000 113 S CB 0.972 64.207 63.200 0.058 0.000 0.935 113 S HN 0.824 nan 8.310 nan 0.000 0.551 114 E N 1.221 121.468 120.200 0.078 0.000 2.070 114 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 114 E C 2.358 179.053 176.600 0.159 0.000 1.004 114 E CA 1.789 58.253 56.400 0.106 0.000 0.805 114 E CB -0.642 29.095 29.700 0.062 0.000 0.744 114 E HN 0.930 nan 8.360 nan 0.000 0.451 115 E N 0.962 121.227 120.200 0.108 0.000 2.153 115 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 115 E C 1.668 178.332 176.600 0.105 0.000 0.988 115 E CA 1.477 57.935 56.400 0.097 0.000 0.811 115 E CB -0.642 29.097 29.700 0.065 0.000 0.746 115 E HN 0.527 nan 8.360 nan 0.000 0.466 116 E N -1.275 118.995 120.200 0.116 0.000 2.107 116 E HA 0.006 4.354 4.350 -0.003 0.000 0.191 116 E C 1.894 178.578 176.600 0.140 0.000 0.982 116 E CA 0.945 57.412 56.400 0.111 0.000 0.809 116 E CB -0.221 29.539 29.700 0.101 0.000 0.756 116 E HN 0.622 nan 8.360 nan 0.000 0.459 117 F N 2.288 122.268 119.950 0.049 0.000 2.075 117 F HA -0.205 4.320 4.527 -0.003 0.000 0.297 117 F C 1.737 177.572 175.800 0.057 0.000 1.113 117 F CA 1.615 59.646 58.000 0.052 0.000 1.218 117 F CB -0.046 38.977 39.000 0.038 0.000 0.984 117 F HN -0.121 nan 8.300 nan 0.000 0.472 118 D N 0.627 121.114 120.400 0.145 0.000 2.104 118 D HA -0.181 4.457 4.640 -0.003 0.000 0.194 118 D C 2.377 178.650 176.300 -0.044 0.000 0.994 118 D CA 1.648 55.676 54.000 0.047 0.000 0.830 118 D CB -0.783 40.096 40.800 0.132 0.000 0.959 118 D HN 0.396 nan 8.370 nan 0.000 0.452 119 A N 0.463 123.285 122.820 0.004 0.000 1.902 119 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 119 A C 2.547 180.137 177.584 0.009 0.000 1.181 119 A CA 1.297 53.342 52.037 0.014 0.000 0.623 119 A CB -0.728 18.294 19.000 0.036 0.000 0.818 119 A HN 0.154 nan 8.150 nan 0.000 0.443 120 V N 0.519 120.432 119.914 -0.002 0.000 2.307 120 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 120 V C 2.441 178.549 176.094 0.024 0.000 1.045 120 V CA 1.628 63.977 62.300 0.081 0.000 1.024 120 V CB -0.627 31.241 31.823 0.076 0.000 0.651 120 V HN 0.498 nan 8.190 nan 0.000 0.449 121 I N 0.786 121.229 120.570 -0.211 0.000 2.163 121 I HA -0.248 3.921 4.170 -0.003 0.000 0.243 121 I C 2.692 178.778 176.117 -0.051 0.000 1.085 121 I CA 2.071 63.240 61.300 -0.218 0.000 1.347 121 I CB -1.725 35.996 38.000 -0.464 0.000 1.044 121 I HN 0.310 nan 8.210 nan 0.000 0.408 122 A N 0.487 123.287 122.820 -0.033 0.000 1.858 122 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 122 A C 2.560 180.175 177.584 0.051 0.000 1.190 122 A CA 1.978 54.032 52.037 0.028 0.000 0.617 122 A CB -0.990 18.027 19.000 0.029 0.000 0.827 122 A HN 0.238 nan 8.150 nan 0.000 0.443 123 V N -0.356 119.573 119.914 0.024 0.000 2.307 123 V HA -0.217 3.902 4.120 -0.003 0.000 0.245 123 V C 2.465 178.545 176.094 -0.025 0.000 1.045 123 V CA 2.040 64.324 62.300 -0.025 0.000 1.024 123 V CB -0.997 30.763 31.823 -0.106 0.000 0.651 123 V HN 0.631 nan 8.190 nan 0.000 0.449 124 H N -1.076 118.020 119.070 0.044 0.000 2.276 124 H HA -0.016 4.538 4.556 -0.003 0.000 0.307 124 H C 2.113 177.455 175.328 0.023 0.000 1.061 124 H CA 2.002 58.064 56.048 0.024 0.000 1.336 124 H CB -0.134 29.562 29.762 -0.109 0.000 1.396 124 H HN 0.283 nan 8.280 nan 0.000 0.503 125 L N 1.256 122.556 121.223 0.128 0.000 2.084 125 L HA -0.016 4.322 4.340 -0.003 0.000 0.202 125 L C 2.447 179.439 176.870 0.202 0.000 1.074 125 L CA 1.615 56.515 54.840 0.099 0.000 0.757 125 L CB -0.468 41.615 42.059 0.040 0.000 0.918 125 L HN -0.013 nan 8.230 nan 0.000 0.444 126 K N -0.840 119.662 120.400 0.170 0.000 2.057 126 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 126 K C 1.953 178.705 176.600 0.253 0.000 1.049 126 K CA 1.329 57.755 56.287 0.233 0.000 0.931 126 K CB -0.558 32.054 32.500 0.187 0.000 0.714 126 K HN 0.483 nan 8.250 nan 0.000 0.440 127 G N -0.306 108.609 108.800 0.192 0.000 2.421 127 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 127 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 127 G C 1.040 176.033 174.900 0.156 0.000 1.171 127 G CA 1.170 46.356 45.100 0.143 0.000 0.775 127 G HN 0.357 nan 8.290 nan 0.000 0.543 128 H N -1.017 118.103 119.070 0.082 0.000 2.321 128 H HA 0.019 4.574 4.556 -0.003 0.000 0.300 128 H C 2.070 177.434 175.328 0.060 0.000 1.087 128 H CA 1.486 57.573 56.048 0.065 0.000 1.319 128 H CB -0.360 29.455 29.762 0.088 0.000 1.379 128 H HN 0.366 nan 8.280 nan 0.000 0.501 129 F N 0.430 120.463 119.950 0.138 0.000 2.134 129 F HA -0.203 4.321 4.527 -0.005 0.000 0.299 129 F C 2.496 178.212 175.800 -0.140 0.000 1.097 129 F CA 1.096 59.134 58.000 0.063 0.000 1.264 129 F CB -0.231 38.861 39.000 0.153 0.000 1.001 129 F HN 0.195 nan 8.300 nan 0.000 0.479 130 A N -0.228 122.607 122.820 0.025 0.000 1.877 130 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 130 A C 2.208 179.570 177.584 -0.370 0.000 1.186 130 A CA 2.387 54.109 52.037 -0.525 0.000 0.620 130 A CB -1.560 17.222 19.000 -0.363 0.000 0.822 130 A HN 0.505 nan 8.150 nan 0.000 0.443 131 T N -2.351 112.098 114.554 -0.174 0.000 2.821 131 T HA -0.127 4.222 4.350 -0.003 0.000 0.267 131 T C 1.922 176.518 174.700 -0.174 0.000 1.046 131 T CA 1.629 63.638 62.100 -0.150 0.000 1.139 131 T CB -0.484 68.306 68.868 -0.131 0.000 0.871 131 T HN 0.354 nan 8.240 nan 0.000 0.454 132 M N 0.896 120.390 119.600 -0.176 0.000 2.080 132 M HA -0.049 4.429 4.480 -0.003 0.000 0.260 132 M C 2.665 178.837 176.300 -0.213 0.000 1.068 132 M CA 2.077 57.276 55.300 -0.168 0.000 1.109 132 M CB -0.386 32.081 32.600 -0.221 0.000 1.342 132 M HN 0.229 nan 8.290 nan 0.000 0.405 133 R N 0.282 120.574 120.500 -0.347 0.000 2.094 133 R HA -0.183 4.155 4.340 -0.003 0.000 0.239 133 R C 1.926 178.007 176.300 -0.364 0.000 1.137 133 R CA 2.072 57.953 56.100 -0.363 0.000 0.943 133 R CB -0.963 29.026 30.300 -0.518 0.000 0.850 133 R HN 0.467 nan 8.270 nan 0.000 0.433 134 H N -0.548 118.385 119.070 -0.229 0.000 2.436 134 H HA 0.202 4.757 4.556 -0.002 0.000 0.294 134 H C 1.814 177.014 175.328 -0.215 0.000 1.048 134 H CA 1.316 57.240 56.048 -0.207 0.000 1.353 134 H CB -0.274 29.331 29.762 -0.263 0.000 1.414 134 H HN 0.441 nan 8.280 nan 0.000 0.536 135 A N 1.285 123.991 122.820 -0.190 0.000 1.898 135 A HA -0.012 4.306 4.320 -0.003 0.000 0.216 135 A C 2.667 180.074 177.584 -0.295 0.000 1.181 135 A CA 1.457 53.213 52.037 -0.467 0.000 0.620 135 A CB -0.686 17.951 19.000 -0.604 0.000 0.819 135 A HN 0.395 nan 8.150 nan 0.000 0.442 136 A N -0.065 122.775 122.820 0.034 0.000 1.933 136 A HA 0.166 4.484 4.320 -0.003 0.000 0.218 136 A C 2.474 180.125 177.584 0.112 0.000 1.175 136 A CA 2.020 54.240 52.037 0.305 0.000 0.628 136 A CB -0.935 18.236 19.000 0.286 0.000 0.814 136 A HN 1.015 nan 8.150 nan 0.000 0.444 137 A N -1.419 121.407 122.820 0.010 0.000 1.930 137 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 137 A C 2.115 179.668 177.584 -0.052 0.000 1.175 137 A CA 1.628 53.645 52.037 -0.034 0.000 0.627 137 A CB -0.802 18.205 19.000 0.013 0.000 0.815 137 A HN 0.753 nan 8.150 nan 0.000 0.443 138 Y N -0.603 119.596 120.300 -0.169 0.000 2.097 138 Y HA -0.254 4.292 4.550 -0.006 0.000 0.282 138 Y C 2.255 178.082 175.900 -0.122 0.000 1.152 138 Y CA 1.921 59.895 58.100 -0.210 0.000 1.136 138 Y CB -0.404 37.829 38.460 -0.379 0.000 0.975 138 Y HN 0.447 nan 8.280 nan 0.000 0.498 139 W N 0.880 122.078 121.300 -0.171 0.000 2.381 139 W HA -0.124 4.537 4.660 0.001 0.000 0.301 139 W C 2.736 179.059 176.519 -0.326 0.000 1.205 139 W CA 1.655 58.863 57.345 -0.228 0.000 1.285 139 W CB -1.083 28.429 29.460 0.086 0.000 1.133 139 W HN 0.155 nan 8.180 nan 0.000 0.521 140 R N 0.552 120.852 120.500 -0.335 0.000 2.105 140 R HA -0.127 4.211 4.340 -0.003 0.000 0.239 140 R C 2.428 178.525 176.300 -0.338 0.000 1.135 140 R CA 1.999 57.661 56.100 -0.729 0.000 0.967 140 R CB -0.879 28.831 30.300 -0.983 0.000 0.861 140 R HN 0.121 nan 8.270 nan 0.000 0.442 141 G N 0.979 109.620 108.800 -0.266 0.000 2.418 141 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 141 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 141 G C 1.484 176.270 174.900 -0.190 0.000 1.158 141 G CA 0.572 45.554 45.100 -0.196 0.000 0.771 141 G HN 0.221 nan 8.290 nan 0.000 0.545 142 L N 0.604 121.668 121.223 -0.265 0.000 2.012 142 L HA -0.119 4.219 4.340 -0.003 0.000 0.210 142 L C 3.103 179.918 176.870 -0.092 0.000 1.073 142 L CA 1.440 56.168 54.840 -0.187 0.000 0.748 142 L CB -0.582 41.352 42.059 -0.207 0.000 0.891 142 L HN 0.366 nan 8.230 nan 0.000 0.431 143 S N -0.047 115.609 115.700 -0.073 0.000 2.370 143 S HA -0.269 4.199 4.470 -0.003 0.000 0.226 143 S C 2.074 176.653 174.600 -0.035 0.000 1.033 143 S CA 1.793 59.978 58.200 -0.025 0.000 1.011 143 S CB -0.106 63.112 63.200 0.030 0.000 0.852 143 S HN 0.301 nan 8.310 nan 0.000 0.457 144 K N 0.460 120.820 120.400 -0.066 0.000 2.103 144 K HA 0.012 4.330 4.320 -0.003 0.000 0.207 144 K C 1.606 178.184 176.600 -0.037 0.000 1.048 144 K CA 1.279 57.536 56.287 -0.050 0.000 0.930 144 K CB -0.368 32.091 32.500 -0.068 0.000 0.716 144 K HN 0.395 nan 8.250 nan 0.000 0.444 145 A N -0.302 122.491 122.820 -0.046 0.000 2.302 145 A HA 0.260 4.578 4.320 -0.003 0.000 0.219 145 A C 1.137 178.708 177.584 -0.022 0.000 1.243 145 A CA 0.613 52.630 52.037 -0.033 0.000 0.856 145 A CB -0.309 18.667 19.000 -0.040 0.000 0.893 145 A HN 0.539 nan 8.150 nan 0.000 0.491 146 G N -2.398 106.391 108.800 -0.019 0.000 2.176 146 G HA2 0.013 3.971 3.960 -0.003 0.000 0.253 146 G HA3 0.013 3.971 3.960 -0.003 0.000 0.253 146 G C 0.469 175.365 174.900 -0.008 0.000 0.979 146 G CA 0.985 46.079 45.100 -0.010 0.000 0.641 146 G HN 1.234 nan 8.290 nan 0.000 0.530 147 K N -0.126 120.266 120.400 -0.013 0.000 2.102 147 K HA 0.928 5.246 4.320 -0.003 0.000 0.244 147 K C 0.669 177.268 176.600 -0.001 0.000 1.021 147 K CA 0.483 56.766 56.287 -0.007 0.000 0.913 147 K CB 0.438 32.930 32.500 -0.012 0.000 1.062 147 K HN 1.925 nan 8.250 nan 0.000 0.485 148 A N 0.704 123.529 122.820 0.008 0.000 2.404 148 A HA 0.529 4.847 4.320 -0.003 0.000 0.273 148 A C -0.402 177.188 177.584 0.010 0.000 1.144 148 A CA -0.261 51.779 52.037 0.005 0.000 0.806 148 A CB -0.264 18.741 19.000 0.009 0.000 1.080 148 A HN 0.777 nan 8.150 nan 0.000 0.509 149 V N 3.238 123.143 119.914 -0.014 0.000 2.483 149 V HA 0.425 4.543 4.120 -0.003 0.000 0.297 149 V C -0.783 175.237 176.094 -0.124 0.000 1.027 149 V CA -0.396 61.872 62.300 -0.054 0.000 0.855 149 V CB 1.753 33.560 31.823 -0.027 0.000 0.995 149 V HN 0.913 nan 8.190 nan 0.000 0.424 150 D N 3.478 123.769 120.400 -0.182 0.000 2.735 150 D HA 0.453 5.092 4.640 -0.003 0.000 0.291 150 D C 0.287 176.392 176.300 -0.325 0.000 1.205 150 D CA 0.035 53.908 54.000 -0.211 0.000 0.777 150 D CB 0.886 41.606 40.800 -0.134 0.000 1.234 150 D HN 0.685 nan 8.370 nan 0.000 0.520 151 G N 1.137 109.587 108.800 -0.583 0.000 2.461 151 G HA2 0.741 4.699 3.960 -0.003 0.000 0.329 151 G HA3 0.741 4.699 3.960 -0.003 0.000 0.329 151 G C -0.463 173.990 174.900 -0.744 0.000 1.170 151 G CA -0.641 43.866 45.100 -0.989 0.000 0.935 151 G HN 0.137 nan 8.290 nan 0.000 0.492 152 R N -0.111 120.017 120.500 -0.619 0.000 2.548 152 R HA 0.372 4.710 4.340 -0.003 0.000 0.280 152 R C -1.387 174.874 176.300 -0.065 0.000 1.061 152 R CA -0.580 55.363 56.100 -0.262 0.000 0.915 152 R CB 2.002 32.218 30.300 -0.140 0.000 1.210 152 R HN 0.473 nan 8.270 nan 0.000 0.442 153 I N 4.094 124.657 120.570 -0.013 0.000 2.436 153 I HA 0.439 4.607 4.170 -0.003 0.000 0.289 153 I C -0.493 175.655 176.117 0.051 0.000 1.010 153 I CA -0.964 60.384 61.300 0.080 0.000 1.098 153 I CB 1.770 39.837 38.000 0.111 0.000 1.266 153 I HN 0.390 nan 8.210 nan 0.000 0.434 154 I N 6.435 127.035 120.570 0.049 0.000 2.410 154 I HA 0.334 4.502 4.170 -0.003 0.000 0.286 154 I C -0.149 176.007 176.117 0.066 0.000 1.009 154 I CA -0.309 61.033 61.300 0.069 0.000 1.111 154 I CB 1.069 39.110 38.000 0.069 0.000 1.262 154 I HN 0.444 nan 8.210 nan 0.000 0.443 155 N N 3.273 122.048 118.700 0.125 0.000 2.482 155 N HA 0.520 5.258 4.740 -0.003 0.000 0.279 155 N C -0.574 175.112 175.510 0.292 0.000 1.182 155 N CA -0.471 52.716 53.050 0.228 0.000 0.969 155 N CB 1.469 40.147 38.487 0.319 0.000 1.201 155 N HN 0.402 nan 8.380 nan 0.000 0.523 156 T N -0.120 114.732 114.554 0.498 0.000 2.893 156 T HA 0.302 4.651 4.350 -0.003 0.000 0.324 156 T C 0.496 175.290 174.700 0.157 0.000 1.082 156 T CA -0.419 61.866 62.100 0.308 0.000 0.983 156 T CB 0.934 69.998 68.868 0.328 0.000 1.005 156 T HN 0.341 nan 8.240 nan 0.000 0.475 157 S N 2.376 118.126 115.700 0.084 0.000 2.448 157 S HA 0.867 5.336 4.470 -0.003 0.000 0.271 157 S C -0.048 174.544 174.600 -0.015 0.000 1.145 157 S CA -0.457 57.729 58.200 -0.022 0.000 1.022 157 S CB 1.104 64.299 63.200 -0.007 0.000 1.202 157 S HN 0.678 nan 8.310 nan 0.000 0.479 158 S N -2.217 113.462 115.700 -0.035 0.000 2.586 158 S HA 0.463 4.931 4.470 -0.003 0.000 0.277 158 S C 0.638 175.223 174.600 -0.027 0.000 1.131 158 S CA 0.071 58.261 58.200 -0.017 0.000 0.848 158 S CB 0.495 63.697 63.200 0.003 0.000 1.091 158 S HN 0.957 nan 8.310 nan 0.000 0.453 159 G N 1.726 110.479 108.800 -0.079 0.000 2.462 159 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.220 159 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.220 159 G C 1.527 176.429 174.900 0.004 0.000 1.121 159 G CA 1.255 46.311 45.100 -0.074 0.000 0.758 159 G HN 1.203 nan 8.290 nan 0.000 0.559 160 A N 0.739 123.538 122.820 -0.036 0.000 1.933 160 A HA 0.168 4.486 4.320 -0.003 0.000 0.218 160 A C 2.659 180.289 177.584 0.076 0.000 1.175 160 A CA 1.999 54.094 52.037 0.096 0.000 0.628 160 A CB -0.810 18.326 19.000 0.227 0.000 0.814 160 A HN 0.495 nan 8.150 nan 0.000 0.444 161 G N -0.492 108.304 108.800 -0.006 0.000 2.421 161 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.217 161 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.217 161 G C 1.504 176.439 174.900 0.058 0.000 1.143 161 G CA 0.898 45.989 45.100 -0.016 0.000 0.784 161 G HN 0.435 nan 8.290 nan 0.000 0.541 162 L N -1.007 120.255 121.223 0.066 0.000 2.102 162 L HA 0.121 4.459 4.340 -0.003 0.000 0.202 162 L C 2.630 179.528 176.870 0.048 0.000 1.076 162 L CA 0.978 55.851 54.840 0.056 0.000 0.761 162 L CB -0.125 41.950 42.059 0.028 0.000 0.921 162 L HN 0.146 nan 8.230 nan 0.000 0.444 163 Q N -0.832 119.035 119.800 0.111 0.000 2.214 163 Q HA 0.350 4.688 4.340 -0.003 0.000 0.229 163 Q C 0.223 176.298 176.000 0.125 0.000 0.835 163 Q CA 0.383 56.231 55.803 0.075 0.000 0.953 163 Q CB 1.674 30.439 28.738 0.045 0.000 1.131 163 Q HN 0.413 nan 8.270 nan 0.000 0.501 164 G N 0.489 109.397 108.800 0.181 0.000 2.692 164 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.686 164 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.686 164 G C -0.746 174.296 174.900 0.236 0.000 1.243 164 G CA -0.273 44.930 45.100 0.171 0.000 0.782 164 G HN 0.098 nan 8.290 nan 0.000 0.625 165 S N -0.139 115.673 115.700 0.187 0.000 2.736 165 S HA 0.573 5.041 4.470 -0.003 0.000 0.285 165 S C 0.240 174.914 174.600 0.124 0.000 1.163 165 S CA -0.100 58.211 58.200 0.185 0.000 1.025 165 S CB 1.387 64.680 63.200 0.156 0.000 1.030 165 S HN 1.632 nan 8.310 nan 0.000 0.486 166 V N 4.614 124.591 119.914 0.105 0.000 2.617 166 V HA 0.328 4.446 4.120 -0.003 0.000 0.304 166 V C 1.761 177.890 176.094 0.058 0.000 1.040 166 V CA 1.680 64.023 62.300 0.072 0.000 1.149 166 V CB 0.327 32.184 31.823 0.058 0.000 0.914 166 V HN 1.493 nan 8.190 nan 0.000 0.487 167 G N 3.937 112.769 108.800 0.052 0.000 2.159 167 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.256 167 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.256 167 G C 0.295 175.219 174.900 0.041 0.000 0.977 167 G CA 0.450 45.574 45.100 0.040 0.000 0.652 167 G HN 0.749 nan 8.290 nan 0.000 0.531 168 Q N -0.598 119.240 119.800 0.065 0.000 2.139 168 Q HA 0.384 4.722 4.340 -0.003 0.000 0.301 168 Q C 1.953 178.035 176.000 0.138 0.000 0.874 168 Q CA 0.154 56.008 55.803 0.085 0.000 1.116 168 Q CB 0.775 29.551 28.738 0.063 0.000 1.278 168 Q HN 0.416 nan 8.270 nan 0.000 0.426 169 G N 2.449 111.321 108.800 0.120 0.000 2.476 169 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.218 169 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.218 169 G C 1.298 176.289 174.900 0.150 0.000 1.164 169 G CA 1.610 46.789 45.100 0.131 0.000 0.768 169 G HN 0.506 nan 8.290 nan 0.000 0.560 170 N N 0.177 118.977 118.700 0.167 0.000 2.084 170 N HA -0.192 4.546 4.740 -0.003 0.000 0.190 170 N C 1.998 177.536 175.510 0.046 0.000 1.030 170 N CA 1.885 55.015 53.050 0.133 0.000 0.849 170 N CB -1.066 37.495 38.487 0.123 0.000 1.012 170 N HN 0.475 nan 8.380 nan 0.000 0.423 171 Y N 1.255 121.516 120.300 -0.064 0.000 2.200 171 Y HA -0.062 4.486 4.550 -0.003 0.000 0.290 171 Y C 2.359 178.169 175.900 -0.149 0.000 1.137 171 Y CA 1.753 59.755 58.100 -0.164 0.000 1.163 171 Y CB -0.304 38.078 38.460 -0.130 0.000 0.988 171 Y HN 0.069 nan 8.280 nan 0.000 0.518 172 S N 0.465 116.211 115.700 0.077 0.000 2.356 172 S HA -0.234 4.234 4.470 -0.003 0.000 0.223 172 S C 2.273 176.848 174.600 -0.042 0.000 1.032 172 S CA 1.159 59.370 58.200 0.018 0.000 1.005 172 S CB -0.884 62.381 63.200 0.108 0.000 0.867 172 S HN 0.647 nan 8.310 nan 0.000 0.449 173 A N 1.671 124.492 122.820 0.002 0.000 1.883 173 A HA 0.054 4.372 4.320 -0.003 0.000 0.217 173 A C 2.378 179.923 177.584 -0.064 0.000 1.186 173 A CA 1.834 53.879 52.037 0.013 0.000 0.624 173 A CB -1.176 17.878 19.000 0.090 0.000 0.822 173 A HN 0.526 nan 8.150 nan 0.000 0.444 174 A N -0.531 122.195 122.820 -0.156 0.000 1.902 174 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 174 A C 2.052 179.477 177.584 -0.266 0.000 1.181 174 A CA 1.790 53.703 52.037 -0.206 0.000 0.623 174 A CB -0.322 18.524 19.000 -0.256 0.000 0.818 174 A HN 0.341 nan 8.150 nan 0.000 0.443 175 K N -0.044 120.118 120.400 -0.397 0.000 2.217 175 K HA 0.081 4.399 4.320 -0.003 0.000 0.202 175 K C 2.152 178.651 176.600 -0.168 0.000 1.051 175 K CA 1.122 57.190 56.287 -0.364 0.000 0.952 175 K CB -0.702 31.501 32.500 -0.496 0.000 0.736 175 K HN 0.457 nan 8.250 nan 0.000 0.453 176 A N 1.111 123.874 122.820 -0.094 0.000 1.898 176 A HA -0.046 4.273 4.320 -0.003 0.000 0.216 176 A C 2.483 180.074 177.584 0.012 0.000 1.181 176 A CA 1.919 53.958 52.037 0.003 0.000 0.620 176 A CB -1.098 17.934 19.000 0.054 0.000 0.819 176 A HN 0.342 nan 8.150 nan 0.000 0.442 177 G N 0.089 108.885 108.800 -0.007 0.000 2.440 177 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.218 177 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.218 177 G C 1.522 176.435 174.900 0.022 0.000 1.154 177 G CA 1.213 46.327 45.100 0.023 0.000 0.767 177 G HN 0.479 nan 8.290 nan 0.000 0.552 178 I N 1.246 121.784 120.570 -0.053 0.000 2.226 178 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 178 I C 3.297 179.413 176.117 -0.001 0.000 1.100 178 I CA 0.906 62.160 61.300 -0.076 0.000 1.374 178 I CB -0.207 37.620 38.000 -0.289 0.000 1.057 178 I HN 0.250 nan 8.210 nan 0.000 0.413 179 A N 0.281 123.101 122.820 -0.000 0.000 1.883 179 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 179 A C 2.382 179.998 177.584 0.053 0.000 1.186 179 A CA 2.636 54.693 52.037 0.034 0.000 0.624 179 A CB -1.173 17.853 19.000 0.044 0.000 0.822 179 A HN 0.382 nan 8.150 nan 0.000 0.444 180 T N -0.119 114.473 114.554 0.064 0.000 2.867 180 T HA -0.084 4.264 4.350 -0.003 0.000 0.268 180 T C 1.789 176.527 174.700 0.063 0.000 1.057 180 T CA 1.332 63.473 62.100 0.068 0.000 1.136 180 T CB -0.295 68.615 68.868 0.069 0.000 0.874 180 T HN 0.313 nan 8.240 nan 0.000 0.466 181 L N 1.337 122.603 121.223 0.071 0.000 2.083 181 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 181 L C 2.372 179.263 176.870 0.035 0.000 1.083 181 L CA 1.766 56.646 54.840 0.067 0.000 0.752 181 L CB -1.234 40.883 42.059 0.097 0.000 0.899 181 L HN 0.149 nan 8.230 nan 0.000 0.433 182 T N 0.090 114.672 114.554 0.047 0.000 2.720 182 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 182 T C 1.935 176.648 174.700 0.021 0.000 1.037 182 T CA 1.964 64.088 62.100 0.040 0.000 1.144 182 T CB -0.366 68.535 68.868 0.055 0.000 0.864 182 T HN 0.344 nan 8.240 nan 0.000 0.444 183 L N 0.646 121.884 121.223 0.025 0.000 2.046 183 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 183 L C 2.684 179.560 176.870 0.010 0.000 1.077 183 L CA 0.966 55.816 54.840 0.016 0.000 0.747 183 L CB -0.906 41.170 42.059 0.028 0.000 0.896 183 L HN 0.142 nan 8.230 nan 0.000 0.432 184 V N 0.390 120.315 119.914 0.018 0.000 2.307 184 V HA -0.158 3.960 4.120 -0.003 0.000 0.245 184 V C 2.703 178.792 176.094 -0.008 0.000 1.045 184 V CA 1.933 64.241 62.300 0.014 0.000 1.024 184 V CB -1.309 30.535 31.823 0.036 0.000 0.651 184 V HN 0.550 nan 8.190 nan 0.000 0.449 185 G N -0.106 108.681 108.800 -0.021 0.000 2.469 185 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 185 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 185 G C 1.782 176.652 174.900 -0.051 0.000 1.150 185 G CA 1.252 46.328 45.100 -0.039 0.000 0.763 185 G HN 0.614 nan 8.290 nan 0.000 0.561 186 A N 1.143 123.940 122.820 -0.039 0.000 1.908 186 A HA 0.207 4.525 4.320 -0.003 0.000 0.218 186 A C 2.831 180.373 177.584 -0.071 0.000 1.181 186 A CA 2.469 54.473 52.037 -0.055 0.000 0.627 186 A CB -0.828 18.153 19.000 -0.032 0.000 0.818 186 A HN 0.885 nan 8.150 nan 0.000 0.445 187 A N -0.595 122.197 122.820 -0.047 0.000 1.930 187 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 187 A C 1.942 179.490 177.584 -0.062 0.000 1.175 187 A CA 1.589 53.600 52.037 -0.043 0.000 0.627 187 A CB -0.385 18.605 19.000 -0.017 0.000 0.815 187 A HN 0.644 nan 8.150 nan 0.000 0.443 188 E N -1.056 119.105 120.200 -0.065 0.000 2.170 188 E HA 0.046 4.394 4.350 -0.003 0.000 0.191 188 E C 1.679 178.159 176.600 -0.201 0.000 0.981 188 E CA 0.868 57.228 56.400 -0.065 0.000 0.830 188 E CB -0.061 29.635 29.700 -0.007 0.000 0.775 188 E HN 0.645 nan 8.360 nan 0.000 0.470 189 M N -0.358 119.064 119.600 -0.296 0.000 2.382 189 M HA 0.151 4.629 4.480 -0.003 0.000 0.247 189 M C 2.003 177.897 176.300 -0.677 0.000 1.104 189 M CA 0.145 55.038 55.300 -0.678 0.000 1.030 189 M CB 0.659 33.053 32.600 -0.344 0.000 1.424 189 M HN 0.073 nan 8.290 nan 0.000 0.486 190 G N 0.814 109.396 108.800 -0.364 0.000 2.448 190 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.219 190 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.219 190 G C 1.567 176.320 174.900 -0.244 0.000 1.127 190 G CA 0.563 45.508 45.100 -0.259 0.000 0.766 190 G HN 0.397 nan 8.290 nan 0.000 0.552 191 R N 0.026 120.362 120.500 -0.272 0.000 2.105 191 R HA -0.145 4.193 4.340 -0.003 0.000 0.239 191 R C 1.175 177.451 176.300 -0.039 0.000 1.135 191 R CA 1.586 57.608 56.100 -0.129 0.000 0.967 191 R CB -0.270 29.995 30.300 -0.060 0.000 0.861 191 R HN 0.623 nan 8.270 nan 0.000 0.442 192 Y N -2.864 117.421 120.300 -0.025 0.000 2.734 192 Y HA 0.523 5.072 4.550 -0.001 0.000 0.278 192 Y C 0.528 176.383 175.900 -0.076 0.000 1.108 192 Y CA -0.538 57.544 58.100 -0.030 0.000 1.211 192 Y CB 0.304 38.766 38.460 0.003 0.000 1.182 192 Y HN 0.119 nan 8.280 nan 0.000 0.547 193 G N 0.327 109.059 108.800 -0.114 0.000 2.149 193 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.235 193 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.235 193 G C -0.639 174.105 174.900 -0.261 0.000 1.018 193 G CA 0.065 45.076 45.100 -0.148 0.000 0.728 193 G HN 0.362 nan 8.290 nan 0.000 0.508 194 V N 1.419 121.144 119.914 -0.314 0.000 2.448 194 V HA 0.753 4.872 4.120 -0.003 0.000 0.295 194 V C 0.805 176.731 176.094 -0.280 0.000 1.025 194 V CA -0.027 62.037 62.300 -0.393 0.000 0.859 194 V CB 1.694 33.302 31.823 -0.359 0.000 0.988 194 V HN 0.752 nan 8.190 nan 0.000 0.431 195 T N 2.168 116.573 114.554 -0.248 0.000 2.928 195 T HA 0.782 5.130 4.350 -0.003 0.000 0.284 195 T C -0.627 174.010 174.700 -0.105 0.000 1.008 195 T CA -0.657 61.352 62.100 -0.151 0.000 1.057 195 T CB 1.750 70.547 68.868 -0.119 0.000 1.018 195 T HN 0.370 nan 8.240 nan 0.000 0.493 196 V N 3.260 123.144 119.914 -0.050 0.000 2.569 196 V HA 0.560 4.678 4.120 -0.003 0.000 0.301 196 V C -0.743 175.369 176.094 0.030 0.000 1.044 196 V CA -0.917 61.380 62.300 -0.006 0.000 0.874 196 V CB 1.483 33.301 31.823 -0.009 0.000 1.002 196 V HN 0.991 nan 8.190 nan 0.000 0.424 197 N N 1.987 120.730 118.700 0.070 0.000 2.697 197 N HA 0.892 5.630 4.740 -0.003 0.000 0.272 197 N C -0.850 174.743 175.510 0.139 0.000 1.381 197 N CA -0.441 52.680 53.050 0.119 0.000 0.797 197 N CB 2.763 41.380 38.487 0.218 0.000 1.523 197 N HN 0.800 nan 8.380 nan 0.000 0.518 198 A N 0.356 123.274 122.820 0.164 0.000 2.498 198 A HA 0.770 5.088 4.320 -0.003 0.000 0.298 198 A C -0.655 177.070 177.584 0.235 0.000 1.075 198 A CA -0.670 51.470 52.037 0.172 0.000 0.714 198 A CB 0.929 20.003 19.000 0.123 0.000 1.299 198 A HN 0.631 nan 8.150 nan 0.000 0.407 199 I N -1.533 119.167 120.570 0.216 0.000 2.707 199 I HA 0.888 5.056 4.170 -0.003 0.000 0.309 199 I C 0.064 176.282 176.117 0.169 0.000 1.001 199 I CA -0.976 60.457 61.300 0.221 0.000 1.129 199 I CB 2.359 40.478 38.000 0.199 0.000 1.308 199 I HN 0.699 nan 8.210 nan 0.000 0.466 200 A N 4.244 127.154 122.820 0.149 0.000 2.702 200 A HA 0.706 5.024 4.320 -0.003 0.000 0.305 200 A C -2.759 174.881 177.584 0.093 0.000 1.213 200 A CA -1.489 50.608 52.037 0.101 0.000 0.745 200 A CB -0.029 19.011 19.000 0.067 0.000 1.161 200 A HN 0.549 nan 8.150 nan 0.000 0.445 201 P HA 0.151 nan 4.420 nan 0.000 0.269 201 P C 0.596 177.919 177.300 0.037 0.000 1.209 201 P CA 0.174 63.323 63.100 0.082 0.000 0.776 201 P CB 0.869 32.625 31.700 0.093 0.000 0.876 202 S N 1.599 117.312 115.700 0.021 0.000 2.584 202 S HA 0.275 4.743 4.470 -0.003 0.000 0.270 202 S C 1.458 176.034 174.600 -0.039 0.000 1.346 202 S CA 0.038 58.227 58.200 -0.019 0.000 1.018 202 S CB 0.448 63.649 63.200 0.002 0.000 0.899 202 S HN 0.493 nan 8.310 nan 0.000 0.542 203 A N 1.779 124.544 122.820 -0.091 0.000 2.019 203 A HA -0.047 4.271 4.320 -0.003 0.000 0.219 203 A C 2.227 179.782 177.584 -0.048 0.000 1.164 203 A CA 0.815 52.801 52.037 -0.085 0.000 0.644 203 A CB -0.522 18.399 19.000 -0.132 0.000 0.805 203 A HN 0.717 nan 8.150 nan 0.000 0.449 204 R N 0.069 120.550 120.500 -0.032 0.000 2.275 204 R HA 0.030 4.368 4.340 -0.003 0.000 0.199 204 R C 0.064 176.348 176.300 -0.026 0.000 0.989 204 R CA 0.319 56.405 56.100 -0.023 0.000 1.016 204 R CB -1.045 29.247 30.300 -0.013 0.000 0.918 204 R HN 0.419 nan 8.270 nan 0.000 0.473 205 T N 2.362 116.903 114.554 -0.021 0.000 2.934 205 T HA 0.033 4.381 4.350 -0.003 0.000 0.306 205 T C 0.475 175.161 174.700 -0.023 0.000 1.042 205 T CA 0.196 62.283 62.100 -0.021 0.000 1.145 205 T CB 0.448 69.315 68.868 -0.002 0.000 0.982 205 T HN 0.094 nan 8.240 nan 0.000 0.544 206 R N 3.901 124.382 120.500 -0.031 0.000 2.399 206 R HA 0.152 4.490 4.340 -0.003 0.000 0.324 206 R C 0.917 177.203 176.300 -0.022 0.000 1.030 206 R CA 0.218 56.301 56.100 -0.028 0.000 0.984 206 R CB 0.165 30.446 30.300 -0.032 0.000 0.961 206 R HN 0.688 nan 8.270 nan 0.000 0.433 207 M N 0.639 120.229 119.600 -0.017 0.000 2.304 207 M HA 0.025 4.503 4.480 -0.003 0.000 0.281 207 M C 0.594 176.888 176.300 -0.009 0.000 1.014 207 M CA 0.096 55.391 55.300 -0.009 0.000 1.054 207 M CB 0.927 33.531 32.600 0.007 0.000 1.551 207 M HN 0.581 nan 8.290 nan 0.000 0.548 208 T N -0.440 114.106 114.554 -0.013 0.000 2.824 208 T HA 0.354 4.702 4.350 -0.003 0.000 0.277 208 T C -0.173 174.518 174.700 -0.015 0.000 0.975 208 T CA -0.658 61.435 62.100 -0.012 0.000 0.966 208 T CB 1.023 69.884 68.868 -0.012 0.000 1.054 208 T HN 0.214 nan 8.240 nan 0.000 0.533 209 E N 1.089 121.279 120.200 -0.017 0.000 2.325 209 E HA 0.379 4.727 4.350 -0.003 0.000 0.248 209 E C -0.292 176.291 176.600 -0.028 0.000 0.912 209 E CA -0.860 55.526 56.400 -0.023 0.000 0.782 209 E CB 1.291 30.976 29.700 -0.025 0.000 1.264 209 E HN 0.832 nan 8.360 nan 0.000 0.417 210 T N -1.856 112.683 114.554 -0.024 0.000 2.881 210 T HA 0.251 4.599 4.350 -0.003 0.000 0.278 210 T C 1.248 175.903 174.700 -0.074 0.000 0.982 210 T CA -0.738 61.348 62.100 -0.024 0.000 0.989 210 T CB 1.416 70.295 68.868 0.018 0.000 1.058 210 T HN 0.097 nan 8.240 nan 0.000 0.529 211 V N -0.529 119.306 119.914 -0.132 0.000 2.379 211 V HA 0.150 4.268 4.120 -0.003 0.000 0.245 211 V C 0.313 176.107 176.094 -0.500 0.000 1.044 211 V CA 1.114 63.178 62.300 -0.394 0.000 1.036 211 V CB -0.770 30.677 31.823 -0.626 0.000 0.664 211 V HN 0.745 nan 8.190 nan 0.000 0.453 212 F N -0.480 119.468 119.950 -0.004 0.000 2.469 212 F HA 0.754 5.279 4.527 -0.002 0.000 0.332 212 F C 0.174 175.972 175.800 -0.004 0.000 1.103 212 F CA -0.617 57.381 58.000 -0.003 0.000 0.979 212 F CB 1.332 40.330 39.000 -0.003 0.000 1.137 212 F HN -0.046 nan 8.300 nan 0.000 0.463 213 A N 2.584 125.512 122.820 0.179 0.000 2.435 213 A HA 0.848 5.166 4.320 -0.003 0.000 0.304 213 A C -1.059 176.578 177.584 0.088 0.000 1.064 213 A CA -0.472 51.624 52.037 0.098 0.000 0.727 213 A CB 2.050 21.080 19.000 0.050 0.000 1.284 213 A HN 0.820 nan 8.150 nan 0.000 0.415 224 D N 4.873 125.030 120.400 -0.405 0.000 2.422 224 D HA 0.510 5.148 4.640 -0.003 0.000 0.227 224 D C 1.031 176.811 176.300 -0.868 0.000 1.190 224 D CA 0.632 54.358 54.000 -0.457 0.000 0.905 224 D CB 1.530 42.194 40.800 -0.228 0.000 1.034 224 D HN 0.640 nan 8.370 nan 0.000 0.507 225 A N 4.691 126.973 122.820 -0.896 0.000 2.019 225 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 225 A C 1.738 179.105 177.584 -0.362 0.000 1.164 225 A CA 0.947 52.503 52.037 -0.801 0.000 0.644 225 A CB -0.252 18.569 19.000 -0.297 0.000 0.805 225 A HN 0.611 nan 8.150 nan 0.000 0.449 226 M N -0.299 119.146 119.600 -0.258 0.000 2.495 226 M HA 0.271 4.749 4.480 -0.003 0.000 0.237 226 M C 0.941 177.174 176.300 -0.112 0.000 1.131 226 M CA -0.194 55.025 55.300 -0.135 0.000 1.032 226 M CB -1.432 31.112 32.600 -0.092 0.000 1.513 226 M HN 0.356 nan 8.290 nan 0.000 0.488 227 A N 2.696 125.427 122.820 -0.148 0.000 2.462 227 A HA 0.271 4.589 4.320 -0.003 0.000 0.243 227 A C -1.092 176.463 177.584 -0.049 0.000 1.076 227 A CA -0.859 51.125 52.037 -0.089 0.000 0.773 227 A CB -0.201 18.745 19.000 -0.090 0.000 1.010 227 A HN 0.176 nan 8.150 nan 0.000 0.493 228 P HA -0.127 nan 4.420 nan 0.000 0.220 228 P C 0.614 177.909 177.300 -0.008 0.000 1.148 228 P CA 1.141 64.224 63.100 -0.028 0.000 0.803 228 P CB 0.185 31.856 31.700 -0.048 0.000 0.782 229 E N -0.055 120.146 120.200 0.002 0.000 2.331 229 E HA -0.138 4.210 4.350 -0.003 0.000 0.199 229 E C 1.681 178.319 176.600 0.063 0.000 1.008 229 E CA 0.792 57.212 56.400 0.033 0.000 0.843 229 E CB -0.822 28.899 29.700 0.035 0.000 0.761 229 E HN 0.296 nan 8.360 nan 0.000 0.507 230 N N -0.430 118.308 118.700 0.063 0.000 2.457 230 N HA -0.054 4.684 4.740 -0.003 0.000 0.180 230 N C 1.360 176.927 175.510 0.095 0.000 1.050 230 N CA 0.457 53.569 53.050 0.103 0.000 0.906 230 N CB 0.263 38.820 38.487 0.118 0.000 0.968 230 N HN 0.088 nan 8.380 nan 0.000 0.445 231 V N 0.388 120.361 119.914 0.099 0.000 2.591 231 V HA -0.062 4.056 4.120 -0.003 0.000 0.249 231 V C 2.020 178.227 176.094 0.189 0.000 1.053 231 V CA 1.131 63.516 62.300 0.142 0.000 1.068 231 V CB -0.366 31.554 31.823 0.160 0.000 0.689 231 V HN 0.212 nan 8.190 nan 0.000 0.462 232 S N 0.235 116.063 115.700 0.213 0.000 2.402 232 S HA -0.081 4.387 4.470 -0.003 0.000 0.229 232 S C -0.230 174.379 174.600 0.016 0.000 1.021 232 S CA 1.390 59.731 58.200 0.235 0.000 0.974 232 S CB -1.151 62.212 63.200 0.271 0.000 0.800 232 S HN 0.478 nan 8.310 nan 0.000 0.484 233 P HA -0.098 nan 4.420 nan 0.000 0.216 233 P C 1.612 178.882 177.300 -0.049 0.000 1.153 233 P CA 0.711 63.783 63.100 -0.046 0.000 0.858 233 P CB -0.040 31.645 31.700 -0.025 0.000 0.789 234 L N -0.780 120.418 121.223 -0.041 0.000 2.093 234 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 234 L C 2.081 178.938 176.870 -0.021 0.000 1.085 234 L CA 1.688 56.497 54.840 -0.051 0.000 0.755 234 L CB -1.076 40.899 42.059 -0.140 0.000 0.904 234 L HN -0.197 nan 8.230 nan 0.000 0.435 235 V N -1.213 118.661 119.914 -0.066 0.000 2.287 235 V HA -0.295 3.823 4.120 -0.003 0.000 0.248 235 V C 2.500 178.510 176.094 -0.141 0.000 1.053 235 V CA 1.774 64.025 62.300 -0.082 0.000 1.027 235 V CB -0.728 30.958 31.823 -0.229 0.000 0.646 235 V HN 0.334 nan 8.190 nan 0.000 0.447 236 V N -1.191 118.460 119.914 -0.440 0.000 2.287 236 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 236 V C 2.029 177.966 176.094 -0.262 0.000 1.053 236 V CA 2.462 64.309 62.300 -0.755 0.000 1.027 236 V CB -0.767 30.616 31.823 -0.732 0.000 0.646 236 V HN 0.786 nan 8.190 nan 0.000 0.447 237 W N 0.439 121.596 121.300 -0.239 0.000 2.355 237 W HA -0.159 4.500 4.660 -0.002 0.000 0.309 237 W C 2.176 178.633 176.519 -0.103 0.000 1.206 237 W CA 1.596 58.848 57.345 -0.155 0.000 1.284 237 W CB -0.278 29.089 29.460 -0.156 0.000 1.145 237 W HN 0.147 nan 8.180 nan 0.000 0.502 238 L N 0.348 121.528 121.223 -0.072 0.000 2.187 238 L HA -0.110 4.228 4.340 -0.003 0.000 0.213 238 L C 2.486 179.210 176.870 -0.244 0.000 1.100 238 L CA 1.351 56.067 54.840 -0.206 0.000 0.765 238 L CB -1.309 40.766 42.059 0.027 0.000 0.904 238 L HN 0.230 nan 8.230 nan 0.000 0.437 239 G N -0.872 107.866 108.800 -0.104 0.000 2.848 239 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.208 239 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.208 239 G C 0.759 175.594 174.900 -0.109 0.000 1.152 239 G CA 0.483 45.588 45.100 0.008 0.000 0.789 239 G HN 0.424 nan 8.290 nan 0.000 0.531 240 S N -0.910 114.604 115.700 -0.310 0.000 2.652 240 S HA 0.632 5.100 4.470 -0.003 0.000 0.270 240 S C 1.659 176.058 174.600 -0.335 0.000 1.243 240 S CA 0.214 58.223 58.200 -0.319 0.000 0.999 240 S CB 1.801 64.745 63.200 -0.427 0.000 0.973 240 S HN 0.351 nan 8.310 nan 0.000 0.544 241 A N 0.617 123.303 122.820 -0.223 0.000 1.940 241 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 241 A C 2.058 179.516 177.584 -0.210 0.000 1.176 241 A CA 1.837 53.766 52.037 -0.180 0.000 0.631 241 A CB -1.226 17.711 19.000 -0.105 0.000 0.814 241 A HN 1.012 nan 8.150 nan 0.000 0.446 242 E N -0.265 119.787 120.200 -0.246 0.000 2.265 242 E HA -0.055 4.293 4.350 -0.003 0.000 0.196 242 E C 1.497 177.942 176.600 -0.258 0.000 0.996 242 E CA 0.722 57.029 56.400 -0.155 0.000 0.832 242 E CB -0.173 29.540 29.700 0.022 0.000 0.756 242 E HN 0.553 nan 8.360 nan 0.000 0.491 243 A N 1.277 123.695 122.820 -0.670 0.000 2.327 243 A HA 0.023 4.341 4.320 -0.003 0.000 0.228 243 A C 1.658 179.060 177.584 -0.304 0.000 1.275 243 A CA -0.049 51.524 52.037 -0.773 0.000 0.875 243 A CB -0.460 17.736 19.000 -1.341 0.000 0.925 243 A HN 0.309 nan 8.150 nan 0.000 0.493 244 R N -0.352 120.027 120.500 -0.201 0.000 2.159 244 R HA -0.105 4.233 4.340 -0.003 0.000 0.237 244 R C -0.218 176.038 176.300 -0.073 0.000 1.131 244 R CA 1.604 57.623 56.100 -0.134 0.000 0.982 244 R CB -0.366 29.870 30.300 -0.107 0.000 0.868 244 R HN 0.226 nan 8.270 nan 0.000 0.453 245 D N 0.948 121.335 120.400 -0.021 0.000 2.342 245 D HA 0.118 4.756 4.640 -0.003 0.000 0.221 245 D C -0.442 175.891 176.300 0.055 0.000 1.101 245 D CA 0.160 54.171 54.000 0.017 0.000 0.837 245 D CB 0.807 41.630 40.800 0.039 0.000 0.938 245 D HN -0.002 nan 8.370 nan 0.000 0.508 246 V N 0.601 120.554 119.914 0.065 0.000 2.357 246 V HA 0.445 4.563 4.120 -0.003 0.000 0.284 246 V C 0.234 176.375 176.094 0.079 0.000 1.018 246 V CA -0.230 62.150 62.300 0.134 0.000 0.841 246 V CB 1.896 33.886 31.823 0.278 0.000 0.991 246 V HN -0.081 nan 8.190 nan 0.000 0.437 247 T N 2.773 117.362 114.554 0.058 0.000 2.889 247 T HA 0.594 4.943 4.350 -0.003 0.000 0.315 247 T C 0.524 175.229 174.700 0.008 0.000 1.291 247 T CA 0.627 62.739 62.100 0.021 0.000 1.028 247 T CB 1.501 70.353 68.868 -0.026 0.000 1.235 247 T HN 1.542 nan 8.240 nan 0.000 0.491 248 G N 2.710 111.510 108.800 0.000 0.000 2.160 248 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.251 248 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.251 248 G C -0.135 174.734 174.900 -0.050 0.000 1.008 248 G CA 0.260 45.350 45.100 -0.017 0.000 0.724 248 G HN 0.641 nan 8.290 nan 0.000 0.514 249 K N -0.257 120.099 120.400 -0.072 0.000 2.118 249 K HA 0.744 5.062 4.320 -0.003 0.000 0.254 249 K C -0.083 176.343 176.600 -0.291 0.000 0.961 249 K CA -0.861 55.264 56.287 -0.269 0.000 0.876 249 K CB 2.418 34.637 32.500 -0.468 0.000 1.077 249 K HN 0.167 nan 8.250 nan 0.000 0.440 250 V N 3.395 123.069 119.914 -0.400 0.000 2.407 250 V HA 0.424 4.542 4.120 -0.003 0.000 0.291 250 V C -1.005 174.900 176.094 -0.315 0.000 1.018 250 V CA -0.777 61.390 62.300 -0.221 0.000 0.842 250 V CB 0.626 32.395 31.823 -0.090 0.000 0.996 250 V HN 0.513 nan 8.190 nan 0.000 0.426 251 F N 2.279 122.259 119.950 0.050 0.000 2.467 251 F HA 0.504 5.028 4.527 -0.003 0.000 0.336 251 F C 0.652 176.480 175.800 0.048 0.000 1.123 251 F CA -0.590 57.437 58.000 0.046 0.000 0.964 251 F CB 1.617 40.649 39.000 0.054 0.000 1.136 251 F HN 0.426 nan 8.300 nan 0.000 0.447 252 E N 2.998 123.323 120.200 0.209 0.000 2.227 252 E HA 0.537 4.886 4.350 -0.003 0.000 0.282 252 E C -0.945 175.740 176.600 0.141 0.000 1.015 252 E CA -0.693 55.792 56.400 0.142 0.000 0.823 252 E CB 1.900 31.659 29.700 0.099 0.000 1.081 252 E HN 0.449 nan 8.360 nan 0.000 0.396 253 V N 0.069 120.053 119.914 0.117 0.000 2.925 253 V HA 0.708 4.827 4.120 -0.003 0.000 0.311 253 V C -0.722 175.420 176.094 0.079 0.000 1.104 253 V CA -0.808 61.552 62.300 0.099 0.000 0.954 253 V CB 2.011 33.894 31.823 0.099 0.000 1.022 253 V HN 0.814 nan 8.190 nan 0.000 0.427 254 E N 2.065 122.310 120.200 0.075 0.000 2.388 254 E HA 0.524 4.872 4.350 -0.003 0.000 0.289 254 E C 0.322 176.974 176.600 0.086 0.000 0.944 254 E CA 0.209 56.646 56.400 0.061 0.000 0.792 254 E CB 1.742 31.470 29.700 0.047 0.000 1.239 254 E HN 2.025 nan 8.360 nan 0.000 0.412 255 G N 2.983 111.836 108.800 0.088 0.000 2.591 255 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.298 255 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.298 255 G C 0.732 175.822 174.900 0.316 0.000 1.195 255 G CA 0.270 45.493 45.100 0.206 0.000 0.989 255 G HN 1.029 nan 8.290 nan 0.000 0.551 256 G N 0.364 109.357 108.800 0.321 0.000 3.284 256 G HA2 0.450 4.408 3.960 -0.003 0.000 0.236 256 G HA3 0.450 4.408 3.960 -0.003 0.000 0.236 256 G C 0.555 175.493 174.900 0.063 0.000 1.158 256 G CA 0.797 45.970 45.100 0.122 0.000 0.774 256 G HN 0.627 nan 8.290 nan 0.000 0.545 257 K N 0.499 120.949 120.400 0.083 0.000 2.156 257 K HA 0.594 4.912 4.320 -0.003 0.000 0.271 257 K C -0.891 175.741 176.600 0.052 0.000 0.995 257 K CA -0.306 56.016 56.287 0.058 0.000 0.890 257 K CB 2.068 34.609 32.500 0.068 0.000 1.073 257 K HN 0.024 nan 8.250 nan 0.000 0.454 258 I N 2.606 123.201 120.570 0.042 0.000 2.466 258 I HA 0.379 4.547 4.170 -0.003 0.000 0.289 258 I C -0.523 175.655 176.117 0.100 0.000 1.026 258 I CA -0.765 60.574 61.300 0.066 0.000 1.078 258 I CB 2.019 40.023 38.000 0.006 0.000 1.249 258 I HN 0.484 nan 8.210 nan 0.000 0.429 259 R N 5.195 125.782 120.500 0.144 0.000 2.621 259 R HA 0.687 5.026 4.340 -0.003 0.000 0.292 259 R C -1.678 174.712 176.300 0.149 0.000 0.969 259 R CA -0.589 55.584 56.100 0.120 0.000 0.887 259 R CB 2.108 32.457 30.300 0.080 0.000 1.180 259 R HN 0.413 nan 8.270 nan 0.000 0.450 260 V N 3.719 123.687 119.914 0.089 0.000 2.432 260 V HA 0.373 4.491 4.120 -0.003 0.000 0.271 260 V C 0.384 176.443 176.094 -0.058 0.000 1.046 260 V CA -0.461 61.822 62.300 -0.029 0.000 0.945 260 V CB 1.049 32.841 31.823 -0.052 0.000 0.992 260 V HN 0.903 nan 8.190 nan 0.000 0.471 261 A N 4.941 127.702 122.820 -0.099 0.000 2.366 261 A HA 0.497 4.815 4.320 -0.003 0.000 0.272 261 A C 0.143 177.667 177.584 -0.101 0.000 1.135 261 A CA -0.424 51.567 52.037 -0.077 0.000 0.804 261 A CB 0.124 19.087 19.000 -0.061 0.000 1.064 261 A HN 0.866 nan 8.150 nan 0.000 0.499 262 E N 1.657 121.804 120.200 -0.089 0.000 2.175 262 E HA 0.457 4.805 4.350 -0.003 0.000 0.278 262 E C 0.701 177.242 176.600 -0.099 0.000 0.969 262 E CA -0.417 55.931 56.400 -0.087 0.000 0.796 262 E CB 1.640 31.297 29.700 -0.073 0.000 1.104 262 E HN 0.806 nan 8.360 nan 0.000 0.395 263 G N 2.058 110.818 108.800 -0.066 0.000 2.653 263 G HA2 0.025 3.983 3.960 -0.003 0.000 0.265 263 G HA3 0.025 3.983 3.960 -0.003 0.000 0.265 263 G C -0.815 174.074 174.900 -0.018 0.000 1.237 263 G CA -0.642 44.441 45.100 -0.029 0.000 0.946 263 G HN 0.479 nan 8.290 nan 0.000 0.522 264 W N -0.320 120.958 121.300 -0.036 0.000 2.257 264 W HA 0.410 5.069 4.660 -0.003 0.000 0.337 264 W C 0.631 177.105 176.519 -0.076 0.000 1.321 264 W CA 0.841 58.167 57.345 -0.032 0.000 1.267 264 W CB 0.373 29.828 29.460 -0.009 0.000 1.187 264 W HN 0.596 nan 8.180 nan 0.000 0.565 265 A N 2.652 125.574 122.820 0.171 0.000 2.346 265 A HA 0.589 4.907 4.320 -0.003 0.000 0.313 265 A C -1.275 176.375 177.584 0.111 0.000 1.140 265 A CA -0.900 51.149 52.037 0.019 0.000 0.826 265 A CB 0.816 19.817 19.000 0.003 0.000 1.332 265 A HN 0.547 nan 8.150 nan 0.000 0.457 266 H N 0.574 119.700 119.070 0.093 0.000 2.782 266 H HA 0.448 5.002 4.556 -0.003 0.000 0.285 266 H C 0.922 176.289 175.328 0.065 0.000 1.093 266 H CA 0.225 56.320 56.048 0.078 0.000 1.410 266 H CB 0.620 30.416 29.762 0.056 0.000 1.439 266 H HN 0.841 nan 8.280 nan 0.000 0.469 267 G N 3.312 112.228 108.800 0.193 0.000 2.574 267 G HA2 0.284 4.242 3.960 -0.003 0.000 0.248 267 G HA3 0.284 4.242 3.960 -0.003 0.000 0.248 267 G C -1.893 173.061 174.900 0.091 0.000 1.422 267 G CA -1.178 43.992 45.100 0.117 0.000 1.051 267 G HN 0.379 nan 8.290 nan 0.000 0.560 268 P HA 0.193 nan 4.420 nan 0.000 0.266 268 P C -0.568 176.760 177.300 0.046 0.000 1.195 268 P CA 0.297 63.426 63.100 0.049 0.000 0.768 268 P CB 0.762 32.483 31.700 0.036 0.000 0.838 269 Q N 1.946 121.773 119.800 0.046 0.000 2.397 269 Q HA 0.714 5.053 4.340 -0.003 0.000 0.275 269 Q C -1.758 174.284 176.000 0.069 0.000 1.090 269 Q CA -0.916 54.916 55.803 0.049 0.000 0.809 269 Q CB 1.751 30.510 28.738 0.034 0.000 1.362 269 Q HN 0.355 nan 8.270 nan 0.000 0.431 270 I N 1.743 122.378 120.570 0.108 0.000 2.730 270 I HA 0.501 4.669 4.170 -0.003 0.000 0.298 270 I C -1.993 174.264 176.117 0.235 0.000 1.089 270 I CA -0.296 61.105 61.300 0.169 0.000 1.041 270 I CB 2.357 40.479 38.000 0.205 0.000 1.235 270 I HN 0.685 nan 8.210 nan 0.000 0.423 271 D N 5.231 125.737 120.400 0.177 0.000 2.620 271 D HA 0.271 4.910 4.640 -0.003 0.000 0.252 271 D C 0.158 176.423 176.300 -0.059 0.000 1.207 271 D CA -0.359 53.694 54.000 0.088 0.000 0.884 271 D CB 1.847 42.662 40.800 0.025 0.000 1.262 271 D HN 0.608 nan 8.370 nan 0.000 0.552 272 K N 2.182 122.368 120.400 -0.357 0.000 2.217 272 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 272 K C 1.223 177.597 176.600 -0.376 0.000 1.051 272 K CA 1.127 57.022 56.287 -0.653 0.000 0.952 272 K CB -0.114 31.477 32.500 -1.515 0.000 0.736 272 K HN 0.663 nan 8.250 nan 0.000 0.453 273 G N -0.228 108.401 108.800 -0.284 0.000 2.168 273 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.263 273 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.263 273 G C 0.026 174.807 174.900 -0.199 0.000 0.977 273 G CA 0.582 45.572 45.100 -0.184 0.000 0.659 273 G HN 0.709 nan 8.290 nan 0.000 0.533 274 A N -1.330 121.311 122.820 -0.298 0.000 2.568 274 A HA 0.868 5.186 4.320 -0.003 0.000 0.291 274 A C 0.025 177.413 177.584 -0.327 0.000 1.159 274 A CA 0.169 52.057 52.037 -0.249 0.000 0.679 274 A CB 0.772 19.647 19.000 -0.208 0.000 1.285 274 A HN 0.828 nan 8.150 nan 0.000 0.428 275 R N 0.111 120.491 120.500 -0.200 0.000 2.389 275 R HA 0.254 4.592 4.340 -0.003 0.000 0.295 275 R C -1.199 175.031 176.300 -0.117 0.000 1.075 275 R CA -0.181 55.839 56.100 -0.135 0.000 1.005 275 R CB 0.333 30.613 30.300 -0.034 0.000 0.987 275 R HN 0.626 nan 8.270 nan 0.000 0.452 276 W N 3.180 124.477 121.300 -0.005 0.000 2.190 276 W HA 0.006 4.664 4.660 -0.003 0.000 0.330 276 W C 0.505 177.023 176.519 -0.003 0.000 1.299 276 W CA -0.185 57.158 57.345 -0.004 0.000 1.215 276 W CB 0.417 29.874 29.460 -0.004 0.000 1.147 276 W HN 0.453 nan 8.180 nan 0.000 0.563 277 D N 4.830 125.399 120.400 0.281 0.000 2.295 277 D HA 0.099 4.737 4.640 -0.003 0.000 0.248 277 D C -1.065 175.325 176.300 0.150 0.000 1.154 277 D CA -2.274 51.825 54.000 0.164 0.000 0.857 277 D CB 1.519 42.390 40.800 0.119 0.000 1.117 277 D HN 0.040 nan 8.370 nan 0.000 0.468 278 P HA -0.176 nan 4.420 nan 0.000 0.217 278 P C 0.964 178.276 177.300 0.020 0.000 1.148 278 P CA 1.037 64.162 63.100 0.042 0.000 0.828 278 P CB 0.123 31.840 31.700 0.028 0.000 0.783 279 A N 0.992 123.833 122.820 0.034 0.000 2.070 279 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 279 A C 2.054 179.652 177.584 0.023 0.000 1.159 279 A CA 1.494 53.544 52.037 0.023 0.000 0.656 279 A CB -1.074 17.943 19.000 0.027 0.000 0.800 279 A HN 0.453 nan 8.150 nan 0.000 0.453 280 E N -0.340 119.889 120.200 0.048 0.000 2.479 280 E HA 0.149 4.497 4.350 -0.003 0.000 0.193 280 E C 1.356 177.949 176.600 -0.011 0.000 1.049 280 E CA -0.064 56.370 56.400 0.057 0.000 0.870 280 E CB -0.223 29.560 29.700 0.139 0.000 0.944 280 E HN 0.559 nan 8.360 nan 0.000 0.492 281 L N 0.935 122.110 121.223 -0.080 0.000 2.240 281 L HA 0.063 4.401 4.340 -0.003 0.000 0.211 281 L C 2.472 179.242 176.870 -0.167 0.000 1.106 281 L CA 0.762 55.473 54.840 -0.216 0.000 0.793 281 L CB -0.471 41.431 42.059 -0.262 0.000 0.927 281 L HN 0.358 nan 8.230 nan 0.000 0.446 282 G N 1.545 110.288 108.800 -0.094 0.000 2.631 282 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.219 282 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.219 282 G C -0.675 174.185 174.900 -0.067 0.000 1.214 282 G CA 0.981 46.039 45.100 -0.069 0.000 0.785 282 G HN 0.312 nan 8.290 nan 0.000 0.596 283 P HA 0.012 nan 4.420 nan 0.000 0.218 283 P C 2.083 179.348 177.300 -0.058 0.000 1.149 283 P CA 0.610 63.688 63.100 -0.038 0.000 0.817 283 P CB -0.075 31.617 31.700 -0.012 0.000 0.785 284 V N -0.519 119.331 119.914 -0.107 0.000 2.295 284 V HA -0.185 3.934 4.120 -0.003 0.000 0.246 284 V C 2.438 178.439 176.094 -0.155 0.000 1.049 284 V CA 1.716 63.920 62.300 -0.160 0.000 1.024 284 V CB -1.137 30.450 31.823 -0.394 0.000 0.648 284 V HN -0.029 nan 8.190 nan 0.000 0.447 285 V N 0.190 120.003 119.914 -0.168 0.000 2.379 285 V HA -0.189 3.929 4.120 -0.003 0.000 0.245 285 V C 2.710 178.760 176.094 -0.073 0.000 1.044 285 V CA 1.784 64.008 62.300 -0.126 0.000 1.036 285 V CB -1.047 30.700 31.823 -0.127 0.000 0.664 285 V HN 0.541 nan 8.190 nan 0.000 0.453 286 A N 0.329 123.113 122.820 -0.060 0.000 1.908 286 A HA -0.333 3.985 4.320 -0.003 0.000 0.218 286 A C 2.046 179.614 177.584 -0.027 0.000 1.181 286 A CA 2.365 54.380 52.037 -0.036 0.000 0.627 286 A CB -0.776 18.207 19.000 -0.029 0.000 0.818 286 A HN 0.609 nan 8.150 nan 0.000 0.445 287 D N -0.196 120.187 120.400 -0.028 0.000 2.104 287 D HA -0.148 4.490 4.640 -0.003 0.000 0.194 287 D C 1.836 178.130 176.300 -0.009 0.000 0.994 287 D CA 1.521 55.513 54.000 -0.013 0.000 0.830 287 D CB -0.253 40.543 40.800 -0.006 0.000 0.959 287 D HN 0.424 nan 8.370 nan 0.000 0.452 288 L N -0.232 120.980 121.223 -0.019 0.000 2.046 288 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 288 L C 2.656 179.524 176.870 -0.002 0.000 1.077 288 L CA 0.697 55.532 54.840 -0.009 0.000 0.747 288 L CB -0.373 41.673 42.059 -0.023 0.000 0.896 288 L HN 0.187 nan 8.230 nan 0.000 0.432 289 L N -0.690 120.527 121.223 -0.010 0.000 2.141 289 L HA -0.085 4.253 4.340 -0.003 0.000 0.209 289 L C 2.573 179.443 176.870 -0.001 0.000 1.094 289 L CA 1.099 55.937 54.840 -0.004 0.000 0.763 289 L CB -0.922 41.131 42.059 -0.010 0.000 0.908 289 L HN 0.306 nan 8.230 nan 0.000 0.437 290 G N -0.244 108.554 108.800 -0.004 0.000 2.471 290 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.219 290 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.219 290 G C 1.664 176.565 174.900 0.002 0.000 1.125 290 G CA 0.304 45.403 45.100 -0.002 0.000 0.775 290 G HN 0.300 nan 8.290 nan 0.000 0.548 291 K N 0.127 120.531 120.400 0.006 0.000 2.379 291 K HA 0.370 4.688 4.320 -0.003 0.000 0.194 291 K C 1.229 177.837 176.600 0.013 0.000 1.031 291 K CA 0.039 56.332 56.287 0.010 0.000 1.037 291 K CB 0.438 32.946 32.500 0.014 0.000 0.824 291 K HN 0.266 nan 8.250 nan 0.000 0.516 292 A N 1.879 124.708 122.820 0.014 0.000 2.407 292 A HA 0.130 4.449 4.320 -0.003 0.000 0.248 292 A C -0.140 177.450 177.584 0.009 0.000 1.082 292 A CA -0.280 51.769 52.037 0.019 0.000 0.785 292 A CB 0.202 19.217 19.000 0.025 0.000 1.020 292 A HN 0.274 nan 8.150 nan 0.000 0.489 293 R N 1.668 122.173 120.500 0.008 0.000 2.538 293 R HA 0.179 4.517 4.340 -0.003 0.000 0.282 293 R C -2.248 174.041 176.300 -0.019 0.000 1.009 293 R CA -0.918 55.177 56.100 -0.008 0.000 1.063 293 R CB -0.085 30.206 30.300 -0.014 0.000 0.945 293 R HN 0.469 nan 8.270 nan 0.000 0.414 294 P HA 0.071 nan 4.420 nan 0.000 0.264 294 P C -2.297 174.970 177.300 -0.054 0.000 1.193 294 P CA -0.722 62.357 63.100 -0.034 0.000 0.763 294 P CB 0.278 31.957 31.700 -0.034 0.000 0.810 295 P HA 0.108 nan 4.420 nan 0.000 0.276 295 P C -0.738 176.496 177.300 -0.110 0.000 1.252 295 P CA -0.295 62.746 63.100 -0.098 0.000 0.802 295 P CB 0.633 32.279 31.700 -0.090 0.000 1.035 296 V N 2.979 122.809 119.914 -0.139 0.000 2.479 296 V HA 0.094 4.212 4.120 -0.003 0.000 0.281 296 V C -1.722 174.262 176.094 -0.185 0.000 1.031 296 V CA -0.901 61.304 62.300 -0.158 0.000 1.038 296 V CB -0.242 31.486 31.823 -0.159 0.000 0.981 296 V HN 0.606 nan 8.190 nan 0.000 0.478 297 P HA 0.104 nan 4.420 nan 0.000 0.269 297 P C -0.338 176.811 177.300 -0.252 0.000 1.215 297 P CA -0.246 62.743 63.100 -0.186 0.000 0.780 297 P CB 0.328 31.924 31.700 -0.174 0.000 0.898 298 V N 2.779 122.610 119.914 -0.139 0.000 2.599 298 V HA -0.087 4.031 4.120 -0.003 0.000 0.300 298 V C 0.239 176.264 176.094 -0.115 0.000 1.034 298 V CA 0.291 62.545 62.300 -0.077 0.000 1.115 298 V CB -1.002 30.825 31.823 0.006 0.000 0.934 298 V HN 0.354 nan 8.190 nan 0.000 0.485 299 Y N 2.859 123.168 120.300 0.015 0.000 2.620 299 Y HA 0.376 4.924 4.550 -0.003 0.000 0.330 299 Y C 1.529 177.438 175.900 0.015 0.000 1.186 299 Y CA 1.444 59.553 58.100 0.016 0.000 1.467 299 Y CB 0.272 38.746 38.460 0.024 0.000 1.262 299 Y HN 0.958 nan 8.280 nan 0.000 0.550 300 G N 1.212 110.099 108.800 0.145 0.000 2.159 300 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.256 300 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.256 300 G C 0.357 175.286 174.900 0.048 0.000 0.977 300 G CA -0.070 45.083 45.100 0.089 0.000 0.652 300 G HN 1.008 nan 8.290 nan 0.000 0.531 301 A N 0.000 122.835 122.820 0.025 0.000 2.254 301 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 301 A CA 0.000 52.043 52.037 0.009 0.000 0.836 301 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486