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 1vs8_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.089 176.094 -0.008 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 4 K N -0.638 119.755 120.400 -0.011 0.000 2.585 4 K HA 0.585 4.905 4.320 0.000 0.000 0.210 4 K C 0.047 176.641 176.600 -0.010 0.000 1.294 4 K CA 0.595 56.876 56.287 -0.011 0.000 1.025 4 K CB 1.062 33.553 32.500 -0.015 0.000 1.076 4 K HN 1.295 nan 8.250 nan 0.000 0.613 5 C N -1.042 118.252 119.300 -0.010 0.000 3.269 5 C HA 0.464 4.924 4.460 0.000 0.000 0.361 5 C C -1.412 173.574 174.990 -0.007 0.000 1.962 5 C CA -1.251 57.763 59.018 -0.008 0.000 1.118 5 C CB 0.448 28.183 27.740 -0.008 0.000 2.272 5 C HN 0.018 nan 8.230 nan 0.000 0.409 6 K N 2.367 122.763 120.400 -0.005 0.000 2.436 6 K HA 0.476 4.796 4.320 0.000 0.000 0.275 6 K C -1.921 174.673 176.600 -0.011 0.000 0.999 6 K CA -0.113 56.172 56.287 -0.004 0.000 0.980 6 K CB 0.043 32.544 32.500 0.003 0.000 0.919 6 K HN 0.720 nan 8.250 nan 0.000 0.484 7 P HA 0.226 nan 4.420 nan 0.000 0.304 7 P C -0.737 176.560 177.300 -0.005 0.000 1.310 7 P CA -0.590 62.507 63.100 -0.005 0.000 0.796 7 P CB 0.427 32.126 31.700 -0.002 0.000 1.297 8 T N 0.478 115.032 114.554 -0.000 0.000 2.961 8 T HA 0.097 4.447 4.350 0.000 0.000 0.270 8 T C 0.713 175.412 174.700 -0.001 0.000 0.926 8 T CA 0.345 62.445 62.100 0.000 0.000 1.112 8 T CB -1.104 67.766 68.868 0.003 0.000 0.926 8 T HN 0.358 nan 8.240 nan 0.000 0.612 9 S N 5.321 121.019 115.700 -0.004 0.000 2.443 9 S HA 0.217 4.687 4.470 0.000 0.000 0.284 9 S C -1.948 172.651 174.600 -0.001 0.000 1.206 9 S CA -1.486 56.711 58.200 -0.004 0.000 1.074 9 S CB -0.141 63.056 63.200 -0.004 0.000 0.963 9 S HN 0.321 nan 8.310 nan 0.000 0.501 10 P HA 0.126 nan 4.420 nan 0.000 0.267 10 P C 0.785 178.084 177.300 -0.002 0.000 1.195 10 P CA 0.090 63.188 63.100 -0.003 0.000 0.773 10 P CB 0.366 32.062 31.700 -0.006 0.000 0.837 11 G N 1.315 110.115 108.800 -0.001 0.000 3.159 11 G HA2 0.027 3.987 3.960 0.000 0.000 0.232 11 G HA3 0.027 3.987 3.960 0.000 0.000 0.232 11 G C -0.038 174.854 174.900 -0.013 0.000 1.116 11 G CA -0.127 44.976 45.100 0.005 0.000 0.767 11 G HN 0.459 nan 8.290 nan 0.000 0.547 12 R N -0.376 120.105 120.500 -0.032 0.000 2.080 12 R HA -0.131 4.209 4.340 0.000 0.000 0.362 12 R C -0.338 175.908 176.300 -0.090 0.000 1.156 12 R CA 0.052 56.107 56.100 -0.075 0.000 0.964 12 R CB -0.758 29.470 30.300 -0.120 0.000 2.865 12 R HN 0.402 nan 8.270 nan 0.000 0.490 13 R N 3.711 124.184 120.500 -0.045 0.000 2.457 13 R HA 0.039 4.379 4.340 0.000 0.000 0.335 13 R C 0.091 176.381 176.300 -0.016 0.000 1.003 13 R CA 0.239 56.337 56.100 -0.004 0.000 1.003 13 R CB 0.071 30.375 30.300 0.008 0.000 0.950 13 R HN 0.264 nan 8.270 nan 0.000 0.428 14 H N 3.487 122.559 119.070 0.002 0.000 3.184 14 H HA -0.034 4.522 4.556 -0.000 0.000 0.274 14 H C 0.450 175.779 175.328 0.001 0.000 0.962 14 H CA 0.677 56.727 56.048 0.002 0.000 1.441 14 H CB 0.852 30.616 29.762 0.002 0.000 1.518 14 H HN 0.369 nan 8.280 nan 0.000 0.539 15 V N 4.449 124.408 119.914 0.076 0.000 3.400 15 V HA 0.013 4.133 4.120 0.000 0.000 0.281 15 V C 0.268 176.388 176.094 0.042 0.000 1.617 15 V CA 0.161 62.492 62.300 0.052 0.000 1.044 15 V CB 0.706 32.543 31.823 0.023 0.000 0.858 15 V HN 0.471 nan 8.190 nan 0.000 0.425 16 V N 0.625 120.567 119.914 0.046 0.000 3.590 16 V HA 0.356 4.476 4.120 0.000 0.000 0.389 16 V C 0.036 176.167 176.094 0.061 0.000 1.545 16 V CA -0.108 62.214 62.300 0.037 0.000 1.448 16 V CB 0.260 32.089 31.823 0.009 0.000 1.105 16 V HN 0.613 nan 8.190 nan 0.000 0.537 17 K N 0.330 120.820 120.400 0.149 0.000 3.549 17 K HA -0.131 4.189 4.320 0.000 0.000 0.275 17 K C -0.473 176.191 176.600 0.107 0.000 1.060 17 K CA 0.808 57.241 56.287 0.243 0.000 0.812 17 K CB -1.441 31.133 32.500 0.122 0.000 1.374 17 K HN 0.748 nan 8.250 nan 0.000 0.455 18 V N -2.579 117.239 119.914 -0.160 0.000 2.823 18 V HA 0.865 4.985 4.120 0.000 0.000 0.312 18 V C 0.263 175.977 176.094 -0.633 0.000 1.072 18 V CA -1.051 61.072 62.300 -0.295 0.000 0.937 18 V CB 2.353 34.056 31.823 -0.200 0.000 1.013 18 V HN 0.040 nan 8.190 nan 0.000 0.430 19 V N 2.536 122.297 119.914 -0.255 0.000 3.103 19 V HA 0.510 4.630 4.120 0.000 0.000 0.318 19 V C -0.005 176.033 176.094 -0.094 0.000 1.114 19 V CA -0.797 61.410 62.300 -0.155 0.000 1.020 19 V CB 2.051 33.879 31.823 0.008 0.000 1.085 19 V HN 1.209 nan 8.190 nan 0.000 0.446 20 N N 3.070 121.743 118.700 -0.045 0.000 2.454 20 N HA 0.143 4.883 4.740 0.000 0.000 0.254 20 N C -1.901 173.603 175.510 -0.011 0.000 1.228 20 N CA -1.024 52.011 53.050 -0.026 0.000 0.900 20 N CB 0.422 38.906 38.487 -0.005 0.000 1.089 20 N HN 0.344 nan 8.380 nan 0.000 0.449 21 P HA 0.110 nan 4.420 nan 0.000 0.212 21 P C -0.802 176.501 177.300 0.005 0.000 1.131 21 P CA 0.575 63.673 63.100 -0.003 0.000 0.901 21 P CB 0.220 31.913 31.700 -0.011 0.000 0.788 22 E N -0.485 119.716 120.200 0.001 0.000 5.193 22 E HA -0.057 4.293 4.350 0.000 0.000 0.181 22 E C -0.665 175.935 176.600 -0.000 0.000 1.240 22 E CA -0.058 56.344 56.400 0.004 0.000 1.194 22 E CB -1.934 27.777 29.700 0.018 0.000 1.015 22 E HN 0.165 nan 8.360 nan 0.000 0.369 23 L N 0.794 122.017 121.223 -0.000 0.000 2.472 23 L HA 0.770 5.110 4.340 0.000 0.000 0.256 23 L C 1.323 178.215 176.870 0.037 0.000 1.111 23 L CA -0.361 54.489 54.840 0.016 0.000 0.800 23 L CB 0.507 42.574 42.059 0.013 0.000 1.286 23 L HN 0.408 nan 8.230 nan 0.000 0.479 24 H N -0.503 118.575 119.070 0.013 0.000 4.454 24 H HA 0.393 4.949 4.556 0.000 0.000 0.151 24 H C 0.417 175.762 175.328 0.029 0.000 1.426 24 H CA 0.566 56.638 56.048 0.039 0.000 1.393 24 H CB 0.873 30.665 29.762 0.050 0.000 1.523 24 H HN 0.661 nan 8.280 nan 0.000 0.420 25 K N -1.127 119.462 120.400 0.314 0.000 2.631 25 K HA 0.290 4.610 4.320 0.000 0.000 0.200 25 K C -0.514 176.124 176.600 0.064 0.000 1.481 25 K CA 0.638 57.016 56.287 0.152 0.000 1.087 25 K CB 1.587 34.183 32.500 0.160 0.000 1.502 25 K HN 0.729 nan 8.250 nan 0.000 0.560 26 G N 0.342 109.156 108.800 0.024 0.000 2.350 26 G HA2 0.309 4.269 3.960 0.000 0.000 0.305 26 G HA3 0.309 4.269 3.960 0.000 0.000 0.305 26 G C -1.706 173.169 174.900 -0.043 0.000 1.479 26 G CA -0.823 44.275 45.100 -0.004 0.000 0.949 26 G HN -0.088 nan 8.290 nan 0.000 0.651 27 K N 0.748 121.150 120.400 0.003 0.000 3.271 27 K HA 0.452 4.772 4.320 0.000 0.000 0.192 27 K C -2.434 174.164 176.600 -0.003 0.000 1.108 27 K CA -1.681 54.627 56.287 0.034 0.000 0.902 27 K CB 1.399 34.005 32.500 0.178 0.000 0.889 27 K HN 0.249 nan 8.250 nan 0.000 0.520 28 P HA -0.205 nan 4.420 nan 0.000 0.031 28 P C -1.238 175.848 177.300 -0.357 0.000 0.512 28 P CA 1.198 64.152 63.100 -0.243 0.000 1.035 28 P CB -0.740 30.769 31.700 -0.318 0.000 1.839 29 F N -3.545 116.417 119.950 0.020 0.000 2.553 29 F HA 0.153 4.680 4.527 0.000 0.000 0.246 29 F C 0.244 176.065 175.800 0.035 0.000 0.805 29 F CA -1.358 56.657 58.000 0.024 0.000 1.059 29 F CB -1.546 37.471 39.000 0.027 0.000 1.406 29 F HN 0.014 nan 8.300 nan 0.000 0.770 30 A N 2.194 125.150 122.820 0.228 0.000 2.067 30 A HA 0.278 4.598 4.320 0.000 0.000 0.219 30 A C -1.347 176.251 177.584 0.023 0.000 1.158 30 A CA 1.519 53.627 52.037 0.118 0.000 0.661 30 A CB -1.014 18.020 19.000 0.056 0.000 0.801 30 A HN 0.621 nan 8.150 nan 0.000 0.452 31 P HA 0.473 nan 4.420 nan 0.000 0.275 31 P C 0.513 177.624 177.300 -0.315 0.000 1.502 31 P CA -0.732 62.255 63.100 -0.188 0.000 1.147 31 P CB 0.881 32.494 31.700 -0.146 0.000 1.161 32 L N 2.045 123.091 121.223 -0.295 0.000 4.384 32 L HA -0.286 4.054 4.340 0.000 0.000 0.059 32 L C 0.489 177.193 176.870 -0.276 0.000 2.576 32 L CA 1.348 56.088 54.840 -0.166 0.000 1.914 32 L CB -1.607 40.462 42.059 0.017 0.000 2.488 32 L HN 0.356 nan 8.230 nan 0.000 0.709 33 L N -1.710 119.443 121.223 -0.115 0.000 3.229 33 L HA 0.211 4.551 4.340 0.000 0.000 0.223 33 L C 0.183 177.001 176.870 -0.086 0.000 1.885 33 L CA 0.373 55.124 54.840 -0.148 0.000 2.144 33 L CB 0.718 42.645 42.059 -0.219 0.000 2.065 33 L HN 0.914 nan 8.230 nan 0.000 0.591 34 E N -0.790 119.365 120.200 -0.074 0.000 2.715 34 E HA 0.174 4.524 4.350 0.000 0.000 0.224 34 E C -0.543 176.048 176.600 -0.015 0.000 0.962 34 E CA -0.103 56.272 56.400 -0.041 0.000 1.145 34 E CB 0.199 29.873 29.700 -0.044 0.000 1.083 34 E HN 0.200 nan 8.360 nan 0.000 0.506 35 K N 2.626 123.023 120.400 -0.004 0.000 2.598 35 K HA 0.268 4.588 4.320 0.000 0.000 0.226 35 K C -0.656 176.010 176.600 0.110 0.000 1.156 35 K CA -0.409 55.896 56.287 0.030 0.000 1.122 35 K CB -0.154 32.340 32.500 -0.010 0.000 1.739 35 K HN 0.236 nan 8.250 nan 0.000 0.472 36 N N -1.036 117.720 118.700 0.094 0.000 2.367 36 N HA 0.208 4.948 4.740 0.000 0.000 0.278 36 N C -0.723 174.833 175.510 0.077 0.000 1.117 36 N CA -0.583 52.540 53.050 0.121 0.000 0.867 36 N CB 1.464 40.067 38.487 0.193 0.000 1.649 36 N HN -0.137 nan 8.380 nan 0.000 0.479 37 S N 0.601 116.346 115.700 0.075 0.000 2.301 37 S HA 0.333 4.803 4.470 0.000 0.000 0.245 37 S C 1.163 175.796 174.600 0.055 0.000 1.191 37 S CA 0.165 58.397 58.200 0.053 0.000 1.032 37 S CB 0.431 63.658 63.200 0.046 0.000 1.104 37 S HN 0.819 nan 8.310 nan 0.000 0.453 38 K N 0.209 120.637 120.400 0.047 0.000 2.485 38 K HA 0.312 4.632 4.320 0.000 0.000 0.200 38 K C -0.146 176.483 176.600 0.048 0.000 1.352 38 K CA 0.657 56.971 56.287 0.046 0.000 0.953 38 K CB -0.425 32.094 32.500 0.032 0.000 1.387 38 K HN 0.610 nan 8.250 nan 0.000 0.512 39 S N 0.350 116.074 115.700 0.039 0.000 3.349 39 S HA -0.113 4.357 4.470 0.000 0.000 0.437 39 S C 0.472 175.092 174.600 0.033 0.000 0.771 39 S CA -0.130 58.090 58.200 0.033 0.000 1.354 39 S CB -2.339 60.881 63.200 0.033 0.000 1.126 39 S HN 0.745 nan 8.310 nan 0.000 0.687 40 G N 2.483 111.300 108.800 0.028 0.000 2.664 40 G HA2 0.551 4.511 3.960 0.000 0.000 0.242 40 G HA3 0.551 4.511 3.960 0.000 0.000 0.242 40 G C 0.574 175.490 174.900 0.025 0.000 1.225 40 G CA -0.327 44.791 45.100 0.030 0.000 0.849 40 G HN 1.590 nan 8.290 nan 0.000 0.581 41 G N -0.357 108.460 108.800 0.029 0.000 2.367 41 G HA2 0.609 4.569 3.960 0.000 0.000 0.314 41 G HA3 0.609 4.569 3.960 0.000 0.000 0.314 41 G C -0.160 174.742 174.900 0.004 0.000 1.130 41 G CA -0.519 44.590 45.100 0.015 0.000 0.864 41 G HN 0.506 nan 8.290 nan 0.000 0.486 42 R N -0.078 120.416 120.500 -0.011 0.000 3.145 42 R HA 0.506 4.846 4.340 0.000 0.000 0.253 42 R C -0.125 176.158 176.300 -0.027 0.000 1.289 42 R CA -0.862 55.230 56.100 -0.013 0.000 1.030 42 R CB 1.316 31.612 30.300 -0.007 0.000 1.387 42 R HN 0.571 nan 8.270 nan 0.000 0.466 43 N N -1.071 117.616 118.700 -0.020 0.000 2.351 43 N HA -0.032 4.708 4.740 0.000 0.000 0.327 43 N C -0.890 174.615 175.510 -0.008 0.000 0.832 43 N CA 0.178 53.215 53.050 -0.022 0.000 0.596 43 N CB -0.044 38.425 38.487 -0.029 0.000 2.321 43 N HN 0.342 nan 8.380 nan 0.000 1.009 44 N N 1.133 119.830 118.700 -0.005 0.000 2.408 44 N HA 0.247 4.987 4.740 0.000 0.000 0.260 44 N C -0.346 175.162 175.510 -0.004 0.000 1.242 44 N CA 0.029 53.078 53.050 -0.001 0.000 0.959 44 N CB 0.377 38.864 38.487 0.000 0.000 1.201 44 N HN 0.335 nan 8.380 nan 0.000 0.511 45 N N -1.319 117.379 118.700 -0.004 0.000 2.844 45 N HA 0.315 5.055 4.740 0.000 0.000 0.268 45 N C 0.128 175.635 175.510 -0.005 0.000 1.574 45 N CA -0.741 52.305 53.050 -0.006 0.000 0.838 45 N CB 0.625 39.107 38.487 -0.009 0.000 1.177 45 N HN 0.634 nan 8.380 nan 0.000 0.495 46 G N 0.450 109.248 108.800 -0.003 0.000 2.379 46 G HA2 -0.334 3.626 3.960 0.000 0.000 0.297 46 G HA3 -0.334 3.626 3.960 0.000 0.000 0.297 46 G C 0.420 175.318 174.900 -0.003 0.000 1.004 46 G CA 0.934 46.033 45.100 -0.002 0.000 0.921 46 G HN 0.657 nan 8.290 nan 0.000 0.511 47 R N -2.072 118.426 120.500 -0.003 0.000 3.439 47 R HA 0.276 4.616 4.340 0.000 0.000 0.090 47 R C 0.781 177.078 176.300 -0.004 0.000 0.470 47 R CA 0.405 56.502 56.100 -0.005 0.000 0.323 47 R CB -0.218 30.078 30.300 -0.008 0.000 0.397 47 R HN 0.248 nan 8.270 nan 0.000 0.323 48 I N 1.091 121.657 120.570 -0.007 0.000 4.393 48 I HA 0.296 4.466 4.170 0.000 0.000 0.229 48 I C 0.906 177.020 176.117 -0.004 0.000 1.468 48 I CA -0.530 60.766 61.300 -0.007 0.000 1.183 48 I CB 0.626 38.618 38.000 -0.012 0.000 1.583 48 I HN 0.457 nan 8.210 nan 0.000 0.614 49 T N -0.673 113.879 114.554 -0.003 0.000 2.729 49 T HA 0.467 4.817 4.350 0.000 0.000 0.298 49 T C -0.269 174.441 174.700 0.017 0.000 1.013 49 T CA -0.349 61.757 62.100 0.009 0.000 0.957 49 T CB 1.162 70.036 68.868 0.009 0.000 1.130 49 T HN 0.691 nan 8.240 nan 0.000 0.526 50 T N 0.386 114.969 114.554 0.049 0.000 3.041 50 T HA 0.360 4.710 4.350 0.000 0.000 0.359 50 T C -1.047 173.700 174.700 0.078 0.000 1.846 50 T CA -0.689 61.446 62.100 0.059 0.000 1.066 50 T CB 0.736 69.613 68.868 0.014 0.000 1.774 50 T HN 1.007 nan 8.240 nan 0.000 0.509 51 R N 1.321 121.862 120.500 0.069 0.000 3.460 51 R HA -0.226 4.114 4.340 0.000 0.000 0.254 51 R C 0.295 176.531 176.300 -0.108 0.000 1.028 51 R CA 1.674 57.743 56.100 -0.052 0.000 0.688 51 R CB -2.807 27.457 30.300 -0.060 0.000 1.062 51 R HN 0.935 nan 8.270 nan 0.000 0.463 52 H N -0.258 118.800 119.070 -0.020 0.000 3.187 52 H HA 0.084 4.640 4.556 0.000 0.000 0.311 52 H C 0.661 175.974 175.328 -0.026 0.000 0.986 52 H CA 0.674 56.711 56.048 -0.019 0.000 1.323 52 H CB 0.148 29.908 29.762 -0.004 0.000 1.220 52 H HN 0.435 nan 8.280 nan 0.000 0.591 53 I N 0.561 121.140 120.570 0.015 0.000 6.772 53 I HA -0.037 4.133 4.170 0.000 0.000 0.126 53 I C 0.331 176.376 176.117 -0.120 0.000 1.830 53 I CA 1.261 62.521 61.300 -0.067 0.000 2.037 53 I CB -0.911 37.038 38.000 -0.085 0.000 3.542 53 I HN 1.228 nan 8.210 nan 0.000 0.169 54 G N 3.517 112.221 108.800 -0.161 0.000 2.802 54 G HA2 0.597 4.557 3.960 0.000 0.000 0.273 54 G HA3 0.597 4.557 3.960 0.000 0.000 0.273 54 G C -0.011 174.751 174.900 -0.230 0.000 3.313 54 G CA 0.013 45.003 45.100 -0.183 0.000 0.606 54 G HN 1.037 nan 8.290 nan 0.000 0.377 55 G N 0.493 109.073 108.800 -0.366 0.000 2.531 55 G HA2 0.694 4.654 3.960 0.000 0.000 0.210 55 G HA3 0.694 4.654 3.960 0.000 0.000 0.210 55 G C 1.314 175.955 174.900 -0.432 0.000 1.547 55 G CA 1.187 46.034 45.100 -0.422 0.000 0.740 55 G HN 2.062 nan 8.290 nan 0.000 0.611 56 G N -0.337 108.149 108.800 -0.523 0.000 2.566 56 G HA2 -0.095 3.865 3.960 0.000 0.000 0.308 56 G HA3 -0.095 3.865 3.960 0.000 0.000 0.308 56 G C -0.010 174.735 174.900 -0.258 0.000 1.317 56 G CA 0.882 45.800 45.100 -0.303 0.000 0.930 56 G HN 1.083 nan 8.290 nan 0.000 0.547 57 H N -1.126 117.945 119.070 0.001 0.000 2.865 57 H HA 0.408 4.964 4.556 -0.000 0.000 0.265 57 H C -0.226 175.126 175.328 0.041 0.000 1.477 57 H CA -0.429 55.638 56.048 0.031 0.000 1.157 57 H CB 0.835 30.635 29.762 0.063 0.000 1.858 57 H HN 1.134 nan 8.280 nan 0.000 0.594 58 K N 1.173 121.703 120.400 0.216 0.000 5.230 58 K HA -0.246 4.074 4.320 0.000 0.000 0.331 58 K C -0.391 176.280 176.600 0.118 0.000 0.863 58 K CA 0.743 57.099 56.287 0.116 0.000 1.030 58 K CB -0.945 31.613 32.500 0.098 0.000 1.845 58 K HN 0.381 nan 8.250 nan 0.000 0.404 59 Q N 1.510 121.374 119.800 0.107 0.000 2.461 59 Q HA 0.450 4.790 4.340 0.000 0.000 0.519 59 Q C 1.214 177.279 176.000 0.108 0.000 1.052 59 Q CA 0.617 56.477 55.803 0.095 0.000 0.623 59 Q CB -0.666 28.118 28.738 0.077 0.000 4.186 59 Q HN 1.118 nan 8.270 nan 0.000 0.313 60 A N 0.029 122.905 122.820 0.092 0.000 6.343 60 A HA -0.274 4.046 4.320 0.000 0.000 0.266 60 A C -0.399 177.300 177.584 0.191 0.000 2.062 60 A CA 0.724 52.822 52.037 0.102 0.000 0.719 60 A CB -1.887 17.153 19.000 0.068 0.000 1.093 60 A HN 0.744 nan 8.150 nan 0.000 0.380 61 Y N -0.999 119.304 120.300 0.005 0.000 2.809 61 Y HA -0.118 4.432 4.550 -0.000 0.000 0.077 61 Y C 1.062 176.949 175.900 -0.020 0.000 1.945 61 Y CA 1.125 59.220 58.100 -0.008 0.000 1.154 61 Y CB -0.831 37.624 38.460 -0.009 0.000 1.808 61 Y HN 0.880 nan 8.280 nan 0.000 0.303 62 R N 3.289 123.913 120.500 0.206 0.000 2.056 62 R HA 0.390 4.730 4.340 0.000 0.000 0.215 62 R C 0.852 177.156 176.300 0.007 0.000 1.205 62 R CA 1.455 57.597 56.100 0.070 0.000 1.020 62 R CB 0.003 30.346 30.300 0.072 0.000 0.911 62 R HN 0.805 nan 8.270 nan 0.000 0.451 63 I N -0.762 119.858 120.570 0.082 0.000 9.093 63 I HA -0.297 3.873 4.170 0.000 0.000 0.150 63 I C -0.091 176.046 176.117 0.033 0.000 1.868 63 I CA 0.686 62.025 61.300 0.065 0.000 2.037 63 I CB -0.624 37.254 38.000 -0.203 0.000 3.955 63 I HN 0.191 nan 8.210 nan 0.000 0.169 64 V N -1.502 118.446 119.914 0.058 0.000 3.109 64 V HA 0.793 4.913 4.120 0.000 0.000 0.311 64 V C -0.115 175.907 176.094 -0.120 0.000 1.389 64 V CA 0.211 62.507 62.300 -0.007 0.000 1.034 64 V CB 1.483 33.332 31.823 0.042 0.000 1.105 64 V HN 1.197 nan 8.190 nan 0.000 0.477 65 D N -1.541 118.819 120.400 -0.067 0.000 10.939 65 D HA -0.190 4.450 4.640 0.000 0.000 0.352 65 D C -0.796 175.341 176.300 -0.272 0.000 3.119 65 D CA 1.588 55.541 54.000 -0.078 0.000 2.660 65 D CB -0.335 40.446 40.800 -0.030 0.000 1.167 65 D HN 0.812 nan 8.370 nan 0.000 0.934 66 F N 1.134 121.101 119.950 0.028 0.000 1.798 66 F HA 0.068 4.595 4.527 -0.000 0.000 0.311 66 F C 2.018 177.824 175.800 0.009 0.000 1.089 66 F CA 0.043 58.047 58.000 0.008 0.000 1.238 66 F CB -0.449 38.548 39.000 -0.004 0.000 1.668 66 F HN 0.253 nan 8.300 nan 0.000 0.415 67 K N 1.137 121.672 120.400 0.224 0.000 2.034 67 K HA -0.128 4.192 4.320 0.000 0.000 0.214 67 K C 0.028 176.684 176.600 0.093 0.000 1.051 67 K CA 1.827 58.187 56.287 0.122 0.000 0.931 67 K CB -0.211 32.339 32.500 0.083 0.000 0.715 67 K HN 0.066 nan 8.250 nan 0.000 0.446 68 R N 0.435 120.984 120.500 0.083 0.000 3.076 68 R HA -0.166 4.174 4.340 0.000 0.000 0.261 68 R C -0.442 175.881 176.300 0.038 0.000 0.930 68 R CA 0.190 56.334 56.100 0.072 0.000 0.649 68 R CB -1.877 28.482 30.300 0.098 0.000 1.350 68 R HN 0.348 nan 8.270 nan 0.000 0.453 69 N N 0.682 119.385 118.700 0.005 0.000 2.463 69 N HA -0.004 4.736 4.740 0.000 0.000 0.181 69 N C 0.145 175.624 175.510 -0.053 0.000 1.078 69 N CA 0.356 53.397 53.050 -0.015 0.000 0.902 69 N CB 0.289 38.766 38.487 -0.017 0.000 0.970 69 N HN 0.163 nan 8.380 nan 0.000 0.451 70 K N 2.078 122.414 120.400 -0.106 0.000 1.985 70 K HA -0.036 4.284 4.320 0.000 0.000 0.234 70 K C -0.740 175.794 176.600 -0.110 0.000 1.140 70 K CA 0.417 56.569 56.287 -0.226 0.000 1.141 70 K CB -0.444 31.696 32.500 -0.599 0.000 1.165 70 K HN 0.248 nan 8.250 nan 0.000 0.301 71 D N 0.159 120.520 120.400 -0.065 0.000 2.387 71 D HA 0.107 4.747 4.640 0.000 0.000 0.251 71 D C 0.870 177.165 176.300 -0.008 0.000 1.141 71 D CA -0.007 53.983 54.000 -0.016 0.000 0.987 71 D CB 0.844 41.638 40.800 -0.011 0.000 1.116 71 D HN 0.555 nan 8.370 nan 0.000 0.491 72 G N 0.647 109.457 108.800 0.015 0.000 2.451 72 G HA2 -0.235 3.725 3.960 0.000 0.000 0.296 72 G HA3 -0.235 3.725 3.960 0.000 0.000 0.296 72 G C 0.125 175.042 174.900 0.028 0.000 0.922 72 G CA 0.536 45.649 45.100 0.021 0.000 1.074 72 G HN 0.417 nan 8.290 nan 0.000 0.509 73 I N -0.362 120.244 120.570 0.059 0.000 2.588 73 I HA 0.173 4.343 4.170 0.000 0.000 0.278 73 I C -2.376 173.878 176.117 0.227 0.000 1.144 73 I CA -2.031 59.325 61.300 0.092 0.000 1.074 73 I CB 2.369 40.379 38.000 0.017 0.000 1.235 73 I HN -0.118 nan 8.210 nan 0.000 0.472 74 P HA 0.177 nan 4.420 nan 0.000 0.270 74 P C -0.707 176.657 177.300 0.106 0.000 1.216 74 P CA -0.001 63.171 63.100 0.119 0.000 0.788 74 P CB 0.649 32.383 31.700 0.058 0.000 0.883 75 A N 0.678 123.453 122.820 -0.075 0.000 2.577 75 A HA 0.531 4.851 4.320 0.000 0.000 0.297 75 A C -1.354 176.114 177.584 -0.194 0.000 1.060 75 A CA -0.458 51.413 52.037 -0.276 0.000 0.697 75 A CB 0.919 19.358 19.000 -0.934 0.000 1.281 75 A HN 0.252 nan 8.150 nan 0.000 0.402 76 V N 1.706 121.528 119.914 -0.153 0.000 2.532 76 V HA 0.407 4.527 4.120 0.000 0.000 0.295 76 V C 0.112 176.145 176.094 -0.101 0.000 1.041 76 V CA -0.584 61.657 62.300 -0.098 0.000 0.926 76 V CB 1.868 33.655 31.823 -0.060 0.000 0.992 76 V HN 0.721 nan 8.190 nan 0.000 0.457 77 V N 4.954 124.826 119.914 -0.070 0.000 2.370 77 V HA 0.131 4.251 4.120 0.000 0.000 0.257 77 V C 1.415 177.488 176.094 -0.035 0.000 1.064 77 V CA -0.080 62.192 62.300 -0.047 0.000 0.975 77 V CB -0.066 31.741 31.823 -0.027 0.000 1.067 77 V HN 0.957 nan 8.190 nan 0.000 0.485 78 E N 3.187 123.375 120.200 -0.020 0.000 2.049 78 E HA -0.164 4.186 4.350 0.000 0.000 0.198 78 E C 0.958 177.511 176.600 -0.078 0.000 1.007 78 E CA 1.226 57.612 56.400 -0.022 0.000 0.809 78 E CB 0.163 29.892 29.700 0.048 0.000 0.749 78 E HN 0.579 nan 8.360 nan 0.000 0.450 79 R N -1.565 118.907 120.500 -0.047 0.000 2.828 79 R HA 0.291 4.631 4.340 0.000 0.000 0.280 79 R C -1.611 174.697 176.300 0.014 0.000 1.020 79 R CA -0.340 55.682 56.100 -0.130 0.000 0.855 79 R CB 0.395 30.413 30.300 -0.471 0.000 1.278 79 R HN -0.062 nan 8.270 nan 0.000 0.495 80 L N 1.121 122.335 121.223 -0.015 0.000 2.475 80 L HA 0.542 4.882 4.340 0.000 0.000 0.253 80 L C 0.375 177.343 176.870 0.165 0.000 1.198 80 L CA 0.068 54.936 54.840 0.048 0.000 0.814 80 L CB 0.863 42.895 42.059 -0.045 0.000 1.134 80 L HN 0.649 nan 8.230 nan 0.000 0.478 81 E N -0.925 119.378 120.200 0.172 0.000 2.454 81 E HA 0.258 4.608 4.350 0.000 0.000 0.279 81 E C -1.995 174.701 176.600 0.160 0.000 1.029 81 E CA -0.775 55.780 56.400 0.258 0.000 0.831 81 E CB 2.191 32.092 29.700 0.336 0.000 1.405 81 E HN 0.367 nan 8.360 nan 0.000 0.463 82 Y N 1.551 121.891 120.300 0.066 0.000 2.331 82 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 82 Y C -1.319 174.515 175.900 -0.110 0.000 0.992 82 Y CA -0.461 57.640 58.100 0.001 0.000 1.121 82 Y CB 1.344 39.839 38.460 0.057 0.000 1.184 82 Y HN 0.351 nan 8.280 nan 0.000 0.469 83 D N 8.550 128.435 120.400 -0.858 0.000 2.542 83 D HA 0.395 5.035 4.640 0.000 0.000 0.252 83 D C -2.921 172.817 176.300 -0.935 0.000 1.222 83 D CA -2.288 51.137 54.000 -0.958 0.000 0.895 83 D CB 1.978 42.328 40.800 -0.749 0.000 1.207 83 D HN 0.245 nan 8.370 nan 0.000 0.558 84 P HA 0.069 nan 4.420 nan 0.000 0.267 84 P C 0.461 177.598 177.300 -0.272 0.000 1.195 84 P CA 0.436 63.294 63.100 -0.402 0.000 0.773 84 P CB 0.400 32.020 31.700 -0.133 0.000 0.837 85 N N 0.212 118.822 118.700 -0.150 0.000 1.964 85 N HA -0.316 4.424 4.740 0.000 0.000 0.221 85 N C 0.453 175.908 175.510 -0.092 0.000 0.848 85 N CA 1.686 54.681 53.050 -0.091 0.000 3.585 85 N CB -0.837 37.606 38.487 -0.072 0.000 0.745 85 N HN 0.577 nan 8.380 nan 0.000 0.357 86 R N 1.662 122.080 120.500 -0.137 0.000 4.779 86 R HA 0.245 4.585 4.340 0.000 0.000 0.217 86 R C -0.272 175.974 176.300 -0.089 0.000 1.934 86 R CA 0.500 56.548 56.100 -0.087 0.000 1.623 86 R CB -0.358 29.893 30.300 -0.082 0.000 1.364 86 R HN 0.276 nan 8.270 nan 0.000 0.799 87 S N 0.166 115.826 115.700 -0.066 0.000 3.068 87 S HA 0.068 4.538 4.470 0.000 0.000 0.358 87 S C 0.704 175.373 174.600 0.115 0.000 1.007 87 S CA 0.047 58.237 58.200 -0.017 0.000 1.853 87 S CB 0.263 63.486 63.200 0.038 0.000 1.250 87 S HN 0.699 nan 8.310 nan 0.000 0.639 88 A N 2.822 125.702 122.820 0.100 0.000 2.503 88 A HA 0.381 4.701 4.320 0.000 0.000 0.208 88 A C 0.366 178.054 177.584 0.172 0.000 2.086 88 A CA -0.299 51.880 52.037 0.236 0.000 1.519 88 A CB -1.160 17.931 19.000 0.151 0.000 0.877 88 A HN 0.864 nan 8.150 nan 0.000 0.589 89 N N -1.364 117.384 118.700 0.080 0.000 2.615 89 N HA -0.238 4.502 4.740 0.000 0.000 0.167 89 N C 0.360 175.830 175.510 -0.067 0.000 0.858 89 N CA 1.527 54.595 53.050 0.029 0.000 0.890 89 N CB -0.567 38.003 38.487 0.139 0.000 0.837 89 N HN 0.911 nan 8.380 nan 0.000 0.671 90 I N -2.049 118.485 120.570 -0.060 0.000 5.473 90 I HA 0.346 4.516 4.170 0.000 0.000 0.357 90 I C -0.792 175.298 176.117 -0.045 0.000 1.098 90 I CA 0.966 62.186 61.300 -0.134 0.000 1.647 90 I CB 0.195 37.990 38.000 -0.342 0.000 2.069 90 I HN 1.109 nan 8.210 nan 0.000 0.703 91 A N 0.372 123.215 122.820 0.038 0.000 2.770 91 A HA -0.190 4.130 4.320 0.000 0.000 0.674 91 A C -0.150 177.595 177.584 0.268 0.000 0.315 91 A CA 0.952 53.056 52.037 0.112 0.000 0.133 91 A CB -0.960 18.077 19.000 0.061 0.000 3.903 91 A HN 0.677 nan 8.150 nan 0.000 0.543 92 L N 0.565 121.940 121.223 0.254 0.000 2.919 92 L HA 0.698 5.038 4.340 0.000 0.000 0.169 92 L C 0.886 177.779 176.870 0.039 0.000 1.228 92 L CA 1.707 56.700 54.840 0.255 0.000 0.862 92 L CB 0.023 42.233 42.059 0.252 0.000 1.313 92 L HN 2.247 nan 8.230 nan 0.000 0.526 93 V N 0.634 120.537 119.914 -0.017 0.000 3.447 93 V HA -0.134 3.986 4.120 0.000 0.000 0.494 93 V C -0.939 175.047 176.094 -0.180 0.000 0.682 93 V CA 0.498 62.716 62.300 -0.138 0.000 2.042 93 V CB -0.684 31.008 31.823 -0.218 0.000 2.480 93 V HN 0.593 nan 8.190 nan 0.000 0.505 94 L N 6.940 128.036 121.223 -0.212 0.000 2.404 94 L HA 0.730 5.070 4.340 0.000 0.000 0.272 94 L C -0.734 176.026 176.870 -0.183 0.000 0.980 94 L CA -0.180 54.575 54.840 -0.141 0.000 0.836 94 L CB 1.591 43.615 42.059 -0.058 0.000 1.238 94 L HN 0.507 nan 8.230 nan 0.000 0.408 95 Y N 3.509 123.800 120.300 -0.015 0.000 2.346 95 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 95 Y C 0.876 176.771 175.900 -0.008 0.000 1.178 95 Y CA -0.141 57.953 58.100 -0.010 0.000 1.331 95 Y CB 0.858 39.311 38.460 -0.012 0.000 1.253 95 Y HN 0.403 nan 8.280 nan 0.000 0.529 96 K N 4.265 124.759 120.400 0.157 0.000 2.146 96 K HA -0.020 4.300 4.320 0.000 0.000 0.220 96 K C -0.636 176.012 176.600 0.079 0.000 1.227 96 K CA 0.538 56.876 56.287 0.085 0.000 1.185 96 K CB -0.620 31.919 32.500 0.066 0.000 1.333 96 K HN 0.799 nan 8.250 nan 0.000 0.242 97 D N -0.892 119.553 120.400 0.074 0.000 3.360 97 D HA -0.035 4.605 4.640 0.000 0.000 0.383 97 D C 0.670 176.995 176.300 0.041 0.000 1.046 97 D CA 0.270 54.299 54.000 0.048 0.000 0.932 97 D CB -0.856 39.967 40.800 0.038 0.000 1.778 97 D HN 0.372 nan 8.370 nan 0.000 0.293 98 G N 1.003 109.833 108.800 0.049 0.000 2.137 98 G HA2 -0.291 3.669 3.960 0.000 0.000 0.237 98 G HA3 -0.291 3.669 3.960 0.000 0.000 0.237 98 G C -0.193 174.731 174.900 0.040 0.000 1.002 98 G CA 0.485 45.606 45.100 0.035 0.000 0.702 98 G HN 0.656 nan 8.290 nan 0.000 0.515 99 E N -0.357 119.891 120.200 0.079 0.000 2.199 99 E HA 0.707 5.057 4.350 0.000 0.000 0.269 99 E C 0.019 176.701 176.600 0.135 0.000 0.899 99 E CA -1.080 55.372 56.400 0.086 0.000 0.772 99 E CB 0.988 30.730 29.700 0.070 0.000 1.155 99 E HN 0.291 nan 8.360 nan 0.000 0.408 100 R N 2.867 123.404 120.500 0.061 0.000 2.480 100 R HA 0.477 4.817 4.340 0.000 0.000 0.306 100 R C -0.087 176.200 176.300 -0.023 0.000 0.958 100 R CA -0.479 55.625 56.100 0.007 0.000 0.861 100 R CB 1.727 31.980 30.300 -0.078 0.000 1.171 100 R HN 0.487 nan 8.270 nan 0.000 0.445 101 R N 0.988 121.489 120.500 0.001 0.000 3.234 101 R HA 0.374 4.714 4.340 0.000 0.000 0.223 101 R C 0.123 176.361 176.300 -0.104 0.000 1.644 101 R CA -0.599 55.500 56.100 -0.002 0.000 1.009 101 R CB 0.587 30.988 30.300 0.168 0.000 1.959 101 R HN 0.572 nan 8.270 nan 0.000 0.534 102 Y N -0.136 120.145 120.300 -0.032 0.000 2.437 102 Y HA 0.116 4.665 4.550 -0.000 0.000 0.266 102 Y C 0.672 176.509 175.900 -0.106 0.000 1.077 102 Y CA -0.459 57.598 58.100 -0.072 0.000 1.235 102 Y CB 0.776 39.172 38.460 -0.107 0.000 1.303 102 Y HN 0.313 nan 8.280 nan 0.000 0.536 103 I N 0.145 120.744 120.570 0.049 0.000 4.909 103 I HA -0.400 3.770 4.170 0.000 0.000 0.038 103 I C -0.317 175.731 176.117 -0.115 0.000 0.635 103 I CA 1.038 62.323 61.300 -0.026 0.000 0.200 103 I CB -1.350 36.651 38.000 0.003 0.000 0.319 103 I HN 0.089 nan 8.210 nan 0.000 0.150 104 L N 0.587 121.763 121.223 -0.078 0.000 2.969 104 L HA 0.455 4.795 4.340 0.000 0.000 0.250 104 L C -0.019 176.826 176.870 -0.042 0.000 0.953 104 L CA -0.200 54.584 54.840 -0.094 0.000 1.066 104 L CB 1.316 43.313 42.059 -0.103 0.000 1.497 104 L HN 0.902 nan 8.230 nan 0.000 0.512 105 A N 6.010 128.832 122.820 0.003 0.000 2.519 105 A HA 0.164 4.484 4.320 0.000 0.000 0.275 105 A C -2.093 175.558 177.584 0.113 0.000 1.082 105 A CA -0.216 51.856 52.037 0.057 0.000 0.841 105 A CB -0.541 18.503 19.000 0.074 0.000 0.984 105 A HN 0.572 nan 8.150 nan 0.000 0.531 106 P HA 0.013 nan 4.420 nan 0.000 0.196 106 P C 0.945 178.362 177.300 0.194 0.000 1.105 106 P CA 0.711 63.973 63.100 0.270 0.000 0.866 106 P CB 0.283 32.122 31.700 0.232 0.000 0.706 107 K N -1.407 119.073 120.400 0.134 0.000 1.776 107 K HA 0.426 4.746 4.320 0.000 0.000 0.262 107 K C 0.108 176.761 176.600 0.089 0.000 0.971 107 K CA -0.521 55.829 56.287 0.104 0.000 0.943 107 K CB -0.252 32.297 32.500 0.082 0.000 2.334 107 K HN 0.136 nan 8.250 nan 0.000 0.894 108 G N 1.995 110.839 108.800 0.074 0.000 2.138 108 G HA2 0.208 4.168 3.960 0.000 0.000 0.263 108 G HA3 0.208 4.168 3.960 0.000 0.000 0.263 108 G C 0.201 175.129 174.900 0.048 0.000 1.103 108 G CA 0.407 45.544 45.100 0.062 0.000 1.014 108 G HN 0.240 nan 8.290 nan 0.000 0.418 109 L N 1.713 122.961 121.223 0.042 0.000 3.383 109 L HA 0.459 4.799 4.340 0.000 0.000 0.169 109 L C 1.594 178.471 176.870 0.011 0.000 1.161 109 L CA 0.307 55.163 54.840 0.026 0.000 0.847 109 L CB -0.465 41.611 42.059 0.029 0.000 1.514 109 L HN 0.593 nan 8.230 nan 0.000 0.582 110 K N -0.715 119.687 120.400 0.004 0.000 3.589 110 K HA -0.194 4.126 4.320 0.000 0.000 0.169 110 K C 0.200 176.786 176.600 -0.025 0.000 1.280 110 K CA 1.354 57.632 56.287 -0.015 0.000 0.471 110 K CB -1.919 30.574 32.500 -0.011 0.000 0.686 110 K HN 0.428 nan 8.250 nan 0.000 0.691 111 A N 0.377 123.181 122.820 -0.027 0.000 2.313 111 A HA 0.500 4.820 4.320 0.000 0.000 0.261 111 A C 1.412 178.981 177.584 -0.025 0.000 1.090 111 A CA 1.541 53.559 52.037 -0.031 0.000 0.807 111 A CB 0.068 19.050 19.000 -0.031 0.000 1.055 111 A HN 1.528 nan 8.150 nan 0.000 0.492 112 G N 0.311 109.094 108.800 -0.028 0.000 2.686 112 G HA2 -0.283 3.677 3.960 0.000 0.000 0.329 112 G HA3 -0.283 3.677 3.960 0.000 0.000 0.329 112 G C -0.046 174.837 174.900 -0.028 0.000 1.187 112 G CA 0.847 45.931 45.100 -0.026 0.000 0.965 112 G HN 1.881 nan 8.290 nan 0.000 0.549 113 D N -0.331 120.058 120.400 -0.019 0.000 5.167 113 D HA -0.123 4.517 4.640 0.000 0.000 0.237 113 D C 1.305 177.590 176.300 -0.024 0.000 1.278 113 D CA 1.262 55.251 54.000 -0.017 0.000 1.266 113 D CB -0.852 39.938 40.800 -0.017 0.000 0.704 113 D HN 0.834 nan 8.370 nan 0.000 0.350 114 Q N 1.374 121.166 119.800 -0.014 0.000 1.967 114 Q HA -0.102 4.238 4.340 0.000 0.000 0.210 114 Q C 0.901 176.891 176.000 -0.017 0.000 1.005 114 Q CA 1.193 56.990 55.803 -0.011 0.000 0.862 114 Q CB 0.028 28.767 28.738 0.001 0.000 0.939 114 Q HN 0.734 nan 8.270 nan 0.000 0.417 115 I N 1.536 122.103 120.570 -0.006 0.000 8.141 115 I HA -0.290 3.880 4.170 0.000 0.000 0.126 115 I C -1.190 174.942 176.117 0.025 0.000 1.794 115 I CA 0.314 61.614 61.300 -0.000 0.000 2.140 115 I CB -0.859 37.122 38.000 -0.033 0.000 3.671 115 I HN 0.403 nan 8.210 nan 0.000 0.200 116 Q N 4.322 124.152 119.800 0.050 0.000 2.268 116 Q HA 0.566 4.906 4.340 0.000 0.000 0.266 116 Q C -0.204 175.840 176.000 0.073 0.000 1.006 116 Q CA -0.581 55.272 55.803 0.083 0.000 0.824 116 Q CB 2.367 31.144 28.738 0.065 0.000 1.306 116 Q HN 0.661 nan 8.270 nan 0.000 0.424 117 S N 0.884 116.638 115.700 0.091 0.000 2.671 117 S HA 0.944 5.414 4.470 0.000 0.000 0.272 117 S C 0.487 175.111 174.600 0.040 0.000 1.174 117 S CA 0.109 58.347 58.200 0.062 0.000 1.004 117 S CB 1.175 64.416 63.200 0.068 0.000 1.077 117 S HN 1.248 nan 8.310 nan 0.000 0.553 118 G N -1.327 107.489 108.800 0.027 0.000 2.440 118 G HA2 0.127 4.087 3.960 0.000 0.000 0.684 118 G HA3 0.127 4.087 3.960 0.000 0.000 0.684 118 G C -0.939 173.967 174.900 0.010 0.000 1.309 118 G CA -0.583 44.527 45.100 0.015 0.000 0.931 118 G HN 1.413 nan 8.290 nan 0.000 0.612 119 V N 1.496 121.413 119.914 0.005 0.000 2.637 119 V HA 0.318 4.438 4.120 0.000 0.000 0.296 119 V C 1.074 177.168 176.094 -0.000 0.000 1.046 119 V CA 0.988 63.288 62.300 -0.000 0.000 1.066 119 V CB 1.165 32.986 31.823 -0.003 0.000 0.968 119 V HN 1.001 nan 8.190 nan 0.000 0.483 120 D N 1.823 122.221 120.400 -0.004 0.000 2.811 120 D HA -0.286 4.354 4.640 0.000 0.000 0.231 120 D C 1.358 177.658 176.300 0.001 0.000 1.157 120 D CA 1.071 55.068 54.000 -0.004 0.000 0.716 120 D CB -0.782 40.014 40.800 -0.006 0.000 1.077 120 D HN 0.819 nan 8.370 nan 0.000 0.428 121 A N 0.496 123.319 122.820 0.006 0.000 1.908 121 A HA 0.212 4.532 4.320 0.000 0.000 0.211 121 A C 1.237 178.827 177.584 0.010 0.000 1.225 121 A CA 2.404 54.448 52.037 0.012 0.000 0.689 121 A CB -0.085 18.927 19.000 0.020 0.000 0.843 121 A HN 1.207 nan 8.150 nan 0.000 0.472 122 A N -2.211 120.615 122.820 0.009 0.000 2.480 122 A HA 0.502 4.822 4.320 0.000 0.000 0.302 122 A C -0.724 176.863 177.584 0.005 0.000 1.151 122 A CA -0.724 51.316 52.037 0.006 0.000 0.907 122 A CB -0.179 18.826 19.000 0.009 0.000 1.487 122 A HN 0.387 nan 8.150 nan 0.000 0.396 123 I N 3.028 123.597 120.570 -0.001 0.000 2.978 123 I HA 0.065 4.235 4.170 0.000 0.000 0.293 123 I C 0.927 177.041 176.117 -0.005 0.000 1.218 123 I CA 1.661 62.958 61.300 -0.005 0.000 1.393 123 I CB -0.558 37.434 38.000 -0.012 0.000 1.394 123 I HN 0.759 nan 8.210 nan 0.000 0.541 124 K N 7.485 127.884 120.400 -0.002 0.000 2.210 124 K HA 0.636 4.956 4.320 0.000 0.000 0.256 124 K C -2.826 173.776 176.600 0.003 0.000 0.854 124 K CA -0.895 55.392 56.287 -0.000 0.000 0.706 124 K CB 1.310 33.813 32.500 0.006 0.000 1.474 124 K HN 0.078 nan 8.250 nan 0.000 0.371 125 P HA 0.246 nan 4.420 nan 0.000 0.271 125 P C -0.409 176.922 177.300 0.051 0.000 1.847 125 P CA -0.144 62.972 63.100 0.026 0.000 1.211 125 P CB 1.037 32.747 31.700 0.017 0.000 1.801 126 G N 0.349 109.175 108.800 0.044 0.000 2.798 126 G HA2 0.094 4.054 3.960 0.000 0.000 0.202 126 G HA3 0.094 4.054 3.960 0.000 0.000 0.202 126 G C 0.224 175.150 174.900 0.043 0.000 1.149 126 G CA 0.187 45.312 45.100 0.042 0.000 0.713 126 G HN 0.317 nan 8.290 nan 0.000 0.749 127 N N 0.036 118.761 118.700 0.042 0.000 2.459 127 N HA 0.494 5.234 4.740 0.000 0.000 0.288 127 N C 0.536 176.078 175.510 0.053 0.000 1.186 127 N CA -0.244 52.837 53.050 0.052 0.000 0.917 127 N CB 1.807 40.330 38.487 0.059 0.000 1.219 127 N HN 0.267 nan 8.380 nan 0.000 0.525 128 T N -0.411 114.178 114.554 0.058 0.000 2.640 128 T HA 0.339 4.689 4.350 0.000 0.000 0.316 128 T C -0.092 174.631 174.700 0.039 0.000 1.036 128 T CA -0.180 61.952 62.100 0.052 0.000 1.009 128 T CB 0.261 69.162 68.868 0.055 0.000 1.017 128 T HN 0.364 nan 8.240 nan 0.000 0.530 129 L N 0.575 121.816 121.223 0.029 0.000 2.982 129 L HA 0.316 4.656 4.340 0.000 0.000 0.262 129 L C -2.842 174.032 176.870 0.007 0.000 0.932 129 L CA -1.786 53.064 54.840 0.016 0.000 1.058 129 L CB 2.594 44.660 42.059 0.011 0.000 1.665 129 L HN 0.531 nan 8.230 nan 0.000 0.499 130 P HA 0.062 nan 4.420 nan 0.000 0.260 130 P C 0.926 178.215 177.300 -0.019 0.000 1.185 130 P CA 0.046 63.142 63.100 -0.007 0.000 0.763 130 P CB 0.443 32.137 31.700 -0.009 0.000 0.776 131 M N 2.930 122.517 119.600 -0.021 0.000 2.192 131 M HA -0.243 4.237 4.480 0.000 0.000 0.256 131 M C 1.827 178.092 176.300 -0.058 0.000 1.076 131 M CA 1.912 57.191 55.300 -0.035 0.000 1.075 131 M CB -0.835 31.746 32.600 -0.032 0.000 1.368 131 M HN 0.455 nan 8.290 nan 0.000 0.406 132 R N 1.124 121.584 120.500 -0.067 0.000 2.261 132 R HA -0.113 4.227 4.340 0.000 0.000 0.236 132 R C -0.138 176.111 176.300 -0.085 0.000 1.141 132 R CA 0.921 56.960 56.100 -0.102 0.000 1.001 132 R CB -0.162 30.084 30.300 -0.089 0.000 0.866 132 R HN 0.562 nan 8.270 nan 0.000 0.468 133 N N 0.198 118.865 118.700 -0.056 0.000 2.790 133 N HA 0.237 4.977 4.740 0.000 0.000 0.256 133 N C -1.086 174.403 175.510 -0.036 0.000 1.409 133 N CA -0.116 52.907 53.050 -0.045 0.000 0.799 133 N CB 1.256 39.724 38.487 -0.031 0.000 1.170 133 N HN -0.000 nan 8.380 nan 0.000 0.507 134 I N 0.850 121.394 120.570 -0.043 0.000 2.586 134 I HA 0.273 4.443 4.170 0.000 0.000 0.288 134 I C -2.212 173.881 176.117 -0.040 0.000 1.147 134 I CA -1.588 59.690 61.300 -0.037 0.000 1.047 134 I CB 3.091 41.069 38.000 -0.037 0.000 1.244 134 I HN -0.042 nan 8.210 nan 0.000 0.429 135 P HA -0.050 nan 4.420 nan 0.000 0.309 135 P C 1.557 178.834 177.300 -0.038 0.000 1.423 135 P CA 0.063 63.143 63.100 -0.034 0.000 0.814 135 P CB 0.131 31.814 31.700 -0.028 0.000 1.900 136 V N -3.163 116.729 119.914 -0.036 0.000 2.428 136 V HA -0.225 3.895 4.120 0.000 0.000 0.255 136 V C 1.842 177.906 176.094 -0.049 0.000 1.080 136 V CA 2.135 64.411 62.300 -0.039 0.000 1.083 136 V CB -2.392 29.409 31.823 -0.038 0.000 0.665 136 V HN 0.763 nan 8.190 nan 0.000 0.461 137 G N -0.185 108.583 108.800 -0.054 0.000 2.216 137 G HA2 -0.377 3.583 3.960 0.000 0.000 0.269 137 G HA3 -0.377 3.583 3.960 0.000 0.000 0.269 137 G C 0.851 175.701 174.900 -0.084 0.000 0.981 137 G CA 1.020 46.082 45.100 -0.063 0.000 0.658 137 G HN 0.864 nan 8.290 nan 0.000 0.539 138 S N 0.028 115.679 115.700 -0.081 0.000 2.653 138 S HA 0.220 4.690 4.470 0.000 0.000 0.233 138 S C 0.971 175.472 174.600 -0.165 0.000 0.970 138 S CA 1.267 59.411 58.200 -0.094 0.000 0.947 138 S CB 0.080 63.243 63.200 -0.062 0.000 0.771 138 S HN 0.623 nan 8.310 nan 0.000 0.538 139 T N 1.731 116.179 114.554 -0.175 0.000 3.839 139 T HA 0.349 4.699 4.350 0.000 0.000 0.230 139 T C -0.198 174.377 174.700 -0.208 0.000 1.095 139 T CA -0.488 61.462 62.100 -0.249 0.000 1.470 139 T CB 0.369 69.133 68.868 -0.172 0.000 0.881 139 T HN 0.200 nan 8.240 nan 0.000 0.637 140 V N -1.698 118.090 119.914 -0.210 0.000 2.881 140 V HA 0.745 4.865 4.120 0.000 0.000 0.316 140 V C -0.175 175.847 176.094 -0.120 0.000 1.070 140 V CA -0.812 61.420 62.300 -0.113 0.000 0.976 140 V CB 2.200 33.986 31.823 -0.061 0.000 1.038 140 V HN 0.385 nan 8.190 nan 0.000 0.446 141 H N 1.644 120.682 119.070 -0.052 0.000 3.547 141 H HA 0.426 4.982 4.556 0.000 0.000 0.202 141 H C 0.298 175.629 175.328 0.005 0.000 1.614 141 H CA 0.079 56.118 56.048 -0.016 0.000 1.663 141 H CB 0.803 30.572 29.762 0.012 0.000 1.038 141 H HN 0.944 nan 8.280 nan 0.000 0.903 142 N N 2.155 121.033 118.700 0.295 0.000 2.386 142 N HA -0.021 4.719 4.740 0.000 0.000 0.273 142 N C 0.089 175.638 175.510 0.064 0.000 1.331 142 N CA 0.115 53.237 53.050 0.120 0.000 0.891 142 N CB 0.408 38.919 38.487 0.040 0.000 1.139 142 N HN 0.078 nan 8.380 nan 0.000 0.487 143 V N 2.010 121.948 119.914 0.040 0.000 3.653 143 V HA 0.218 4.338 4.120 0.000 0.000 0.282 143 V C 0.731 176.825 176.094 0.000 0.000 0.993 143 V CA -0.541 61.770 62.300 0.020 0.000 0.986 143 V CB 0.335 32.165 31.823 0.012 0.000 1.249 143 V HN 0.643 nan 8.190 nan 0.000 0.423 144 E N 0.086 120.285 120.200 -0.001 0.000 2.235 144 E HA 0.334 4.684 4.350 0.000 0.000 0.252 144 E C 0.557 177.153 176.600 -0.007 0.000 0.886 144 E CA -0.340 56.056 56.400 -0.008 0.000 0.767 144 E CB 1.494 31.194 29.700 0.000 0.000 1.205 144 E HN 0.546 nan 8.360 nan 0.000 0.421 145 M N 1.378 120.969 119.600 -0.014 0.000 2.337 145 M HA -0.111 4.369 4.480 0.000 0.000 0.261 145 M C 0.313 176.611 176.300 -0.003 0.000 1.067 145 M CA 1.641 56.936 55.300 -0.009 0.000 1.074 145 M CB -0.334 32.257 32.600 -0.015 0.000 1.395 145 M HN 0.173 nan 8.290 nan 0.000 0.431 146 K N 0.445 120.843 120.400 -0.004 0.000 2.501 146 K HA 0.296 4.616 4.320 0.000 0.000 0.252 146 K C -2.469 174.134 176.600 0.004 0.000 0.934 146 K CA -1.673 54.615 56.287 0.002 0.000 0.797 146 K CB 2.607 35.107 32.500 -0.000 0.000 1.270 146 K HN -0.209 nan 8.250 nan 0.000 0.431 147 P HA 0.002 nan 4.420 nan 0.000 0.259 147 P C 0.181 177.487 177.300 0.010 0.000 1.635 147 P CA 0.668 63.775 63.100 0.011 0.000 1.199 147 P CB 0.192 31.902 31.700 0.015 0.000 1.850 148 G N 2.673 111.478 108.800 0.009 0.000 3.819 148 G HA2 -0.146 3.814 3.960 0.000 0.000 0.210 148 G HA3 -0.146 3.814 3.960 0.000 0.000 0.210 148 G C 0.986 175.893 174.900 0.012 0.000 1.018 148 G CA -0.252 44.854 45.100 0.010 0.000 0.882 148 G HN 0.307 nan 8.290 nan 0.000 0.377 149 K N 0.217 120.620 120.400 0.005 0.000 1.983 149 K HA 0.361 4.681 4.320 0.000 0.000 0.225 149 K C 1.194 177.798 176.600 0.007 0.000 1.030 149 K CA 1.731 58.019 56.287 0.001 0.000 1.027 149 K CB -0.483 32.009 32.500 -0.014 0.000 0.757 149 K HN 1.319 nan 8.250 nan 0.000 0.444 150 G N -0.454 108.339 108.800 -0.013 0.000 2.766 150 G HA2 0.141 4.101 3.960 0.000 0.000 0.208 150 G HA3 0.141 4.101 3.960 0.000 0.000 0.208 150 G C -0.257 174.578 174.900 -0.108 0.000 0.991 150 G CA -0.182 44.913 45.100 -0.009 0.000 1.212 150 G HN 0.684 nan 8.290 nan 0.000 0.617 151 G N -0.991 107.721 108.800 -0.146 0.000 3.517 151 G HA2 0.689 4.649 3.960 0.000 0.000 0.173 151 G HA3 0.689 4.649 3.960 0.000 0.000 0.173 151 G C 0.514 175.302 174.900 -0.186 0.000 1.340 151 G CA 1.708 46.644 45.100 -0.274 0.000 1.228 151 G HN 1.225 nan 8.290 nan 0.000 0.745 152 Q N -1.312 118.410 119.800 -0.130 0.000 1.684 152 Q HA -0.245 4.095 4.340 0.000 0.000 0.314 152 Q C 0.915 176.874 176.000 -0.069 0.000 1.179 152 Q CA 2.132 57.892 55.803 -0.072 0.000 0.952 152 Q CB -1.747 26.969 28.738 -0.036 0.000 2.325 152 Q HN 1.115 nan 8.270 nan 0.000 0.624 153 L N -1.188 120.014 121.223 -0.036 0.000 2.701 153 L HA 0.781 5.122 4.340 0.000 0.000 0.237 153 L C 0.915 177.787 176.870 0.003 0.000 1.204 153 L CA 0.377 55.217 54.840 0.000 0.000 1.109 153 L CB 0.669 42.763 42.059 0.058 0.000 1.409 153 L HN 0.428 nan 8.230 nan 0.000 0.428 154 A N 0.791 123.557 122.820 -0.090 0.000 2.255 154 A HA 0.036 4.356 4.320 0.000 0.000 0.206 154 A C 1.577 179.196 177.584 0.059 0.000 1.193 154 A CA 0.215 52.213 52.037 -0.065 0.000 0.794 154 A CB -0.307 18.494 19.000 -0.331 0.000 0.794 154 A HN 0.590 nan 8.150 nan 0.000 0.481 155 R N 0.563 121.094 120.500 0.051 0.000 4.031 155 R HA 0.129 4.469 4.340 0.000 0.000 0.269 155 R C 1.246 177.617 176.300 0.118 0.000 1.668 155 R CA 0.537 56.678 56.100 0.069 0.000 1.432 155 R CB -1.258 29.068 30.300 0.044 0.000 1.374 155 R HN 0.454 nan 8.270 nan 0.000 0.681 156 S N 0.503 116.302 115.700 0.164 0.000 2.461 156 S HA -0.185 4.285 4.470 0.000 0.000 0.249 156 S C 0.977 175.701 174.600 0.207 0.000 1.012 156 S CA 1.108 59.476 58.200 0.280 0.000 0.982 156 S CB -0.117 63.226 63.200 0.238 0.000 0.764 156 S HN 0.522 nan 8.310 nan 0.000 0.506 157 A N 0.773 123.673 122.820 0.133 0.000 2.888 157 A HA 0.387 4.707 4.320 0.000 0.000 0.290 157 A C 1.481 179.073 177.584 0.014 0.000 1.736 157 A CA 0.656 52.740 52.037 0.079 0.000 1.244 157 A CB -1.899 17.162 19.000 0.101 0.000 0.973 157 A HN 1.506 nan 8.150 nan 0.000 0.595 158 G N 2.299 111.096 108.800 -0.005 0.000 2.258 158 G HA2 -0.238 3.722 3.960 0.000 0.000 0.274 158 G HA3 -0.238 3.722 3.960 0.000 0.000 0.274 158 G C 0.382 175.232 174.900 -0.084 0.000 1.021 158 G CA 0.893 45.949 45.100 -0.074 0.000 0.798 158 G HN 1.838 nan 8.290 nan 0.000 0.507 159 T N -1.804 112.789 114.554 0.065 0.000 2.845 159 T HA 0.661 5.011 4.350 0.000 0.000 0.288 159 T C -0.127 174.762 174.700 0.315 0.000 0.980 159 T CA -0.635 61.527 62.100 0.103 0.000 1.071 159 T CB 1.907 70.841 68.868 0.110 0.000 0.941 159 T HN 0.288 nan 8.240 nan 0.000 0.487 160 Y N 0.500 120.770 120.300 -0.049 0.000 2.562 160 Y HA 0.595 5.145 4.550 -0.000 0.000 0.343 160 Y C -0.193 175.683 175.900 -0.038 0.000 1.025 160 Y CA -1.555 56.505 58.100 -0.067 0.000 1.082 160 Y CB 2.643 41.065 38.460 -0.063 0.000 1.264 160 Y HN 0.398 nan 8.280 nan 0.000 0.478 161 V N 2.253 122.204 119.914 0.062 0.000 2.703 161 V HA 0.034 4.154 4.120 0.000 0.000 0.290 161 V C -0.383 175.694 176.094 -0.028 0.000 1.035 161 V CA -0.635 61.678 62.300 0.022 0.000 1.185 161 V CB 0.862 32.694 31.823 0.016 0.000 1.178 161 V HN 0.740 nan 8.190 nan 0.000 0.562 162 Q N 1.994 121.780 119.800 -0.023 0.000 2.269 162 Q HA 0.161 4.501 4.340 0.000 0.000 0.300 162 Q C 0.317 176.288 176.000 -0.050 0.000 1.070 162 Q CA 0.433 56.205 55.803 -0.052 0.000 0.957 162 Q CB 0.738 29.461 28.738 -0.026 0.000 1.131 162 Q HN 0.679 nan 8.270 nan 0.000 0.377 163 I N 3.102 123.637 120.570 -0.057 0.000 4.732 163 I HA -0.096 4.074 4.170 0.000 0.000 0.183 163 I C 0.864 176.948 176.117 -0.056 0.000 0.976 163 I CA 0.423 61.692 61.300 -0.052 0.000 1.451 163 I CB 0.030 38.000 38.000 -0.050 0.000 1.312 163 I HN 0.683 nan 8.210 nan 0.000 0.434 164 V N -2.156 117.727 119.914 -0.052 0.000 5.404 164 V HA 0.561 4.681 4.120 0.000 0.000 0.891 164 V C 0.072 176.141 176.094 -0.042 0.000 2.510 164 V CA -0.298 61.973 62.300 -0.049 0.000 4.281 164 V CB -0.927 30.864 31.823 -0.054 0.000 0.729 164 V HN 0.899 nan 8.190 nan 0.000 0.663 165 A N 1.500 124.294 122.820 -0.043 0.000 5.255 165 A HA -0.239 4.081 4.320 0.000 0.000 0.295 165 A C 0.986 178.546 177.584 -0.040 0.000 2.040 165 A CA 1.551 53.565 52.037 -0.039 0.000 0.716 165 A CB -1.208 17.773 19.000 -0.032 0.000 1.229 165 A HN 0.602 nan 8.150 nan 0.000 0.358 166 R N 1.711 122.190 120.500 -0.035 0.000 4.263 166 R HA 0.219 4.559 4.340 0.000 0.000 0.248 166 R C -0.130 176.148 176.300 -0.037 0.000 1.796 166 R CA 0.524 56.601 56.100 -0.037 0.000 1.518 166 R CB -1.468 28.815 30.300 -0.030 0.000 1.342 166 R HN 0.711 nan 8.270 nan 0.000 0.706 167 D N -0.683 119.693 120.400 -0.040 0.000 2.362 167 D HA 0.183 4.823 4.640 0.000 0.000 0.238 167 D C 0.837 177.115 176.300 -0.037 0.000 1.212 167 D CA 0.692 54.672 54.000 -0.033 0.000 0.902 167 D CB 0.803 41.581 40.800 -0.035 0.000 1.180 167 D HN 0.270 nan 8.370 nan 0.000 0.445 168 G N -0.530 108.265 108.800 -0.008 0.000 3.259 168 G HA2 0.503 4.463 3.960 0.000 0.000 0.178 168 G HA3 0.503 4.463 3.960 0.000 0.000 0.178 168 G C 0.252 175.209 174.900 0.095 0.000 1.129 168 G CA 0.172 45.282 45.100 0.018 0.000 0.816 168 G HN 1.138 nan 8.290 nan 0.000 0.634 169 A N -2.723 120.225 122.820 0.215 0.000 4.115 169 A HA -0.217 4.103 4.320 0.000 0.000 0.268 169 A C 1.108 178.930 177.584 0.397 0.000 0.917 169 A CA 2.231 54.410 52.037 0.238 0.000 1.090 169 A CB -2.120 16.943 19.000 0.105 0.000 1.067 169 A HN 2.054 nan 8.150 nan 0.000 0.828 170 Y N -4.396 115.900 120.300 -0.008 0.000 4.569 170 Y HA -0.124 4.426 4.550 0.000 0.000 0.237 170 Y C 0.336 176.231 175.900 -0.007 0.000 1.090 170 Y CA 1.500 59.596 58.100 -0.007 0.000 2.052 170 Y CB -2.335 36.123 38.460 -0.005 0.000 1.621 170 Y HN 1.918 nan 8.280 nan 0.000 0.682 171 V N -3.220 116.762 119.914 0.113 0.000 2.966 171 V HA 0.938 5.058 4.120 0.000 0.000 0.288 171 V C -0.277 175.833 176.094 0.026 0.000 1.380 171 V CA -0.340 61.996 62.300 0.060 0.000 0.966 171 V CB 1.878 33.737 31.823 0.061 0.000 1.115 171 V HN 0.551 nan 8.190 nan 0.000 0.436 172 T N 0.675 115.232 114.554 0.006 0.000 2.687 172 T HA 0.747 5.097 4.350 0.000 0.000 0.267 172 T C -0.883 173.804 174.700 -0.023 0.000 2.031 172 T CA -0.363 61.728 62.100 -0.015 0.000 0.933 172 T CB 0.395 69.247 68.868 -0.026 0.000 2.211 172 T HN 1.856 nan 8.240 nan 0.000 0.397 173 L N -0.420 120.779 121.223 -0.039 0.000 0.743 173 L HA 0.087 4.427 4.340 0.000 0.000 0.355 173 L C -0.937 175.902 176.870 -0.051 0.000 1.068 173 L CA -0.732 54.085 54.840 -0.039 0.000 1.220 173 L CB 0.210 42.256 42.059 -0.020 0.000 0.112 173 L HN 0.957 nan 8.230 nan 0.000 0.092 174 R N 2.628 123.101 120.500 -0.044 0.000 2.607 174 R HA 0.540 4.880 4.340 0.000 0.000 0.278 174 R C -0.479 175.819 176.300 -0.002 0.000 1.637 174 R CA -0.621 55.453 56.100 -0.044 0.000 1.325 174 R CB 0.560 30.814 30.300 -0.077 0.000 1.211 174 R HN 0.510 nan 8.270 nan 0.000 0.565 175 L N 2.048 123.279 121.223 0.013 0.000 2.428 175 L HA 0.068 4.408 4.340 0.000 0.000 0.266 175 L C 1.985 178.882 176.870 0.045 0.000 1.269 175 L CA -0.408 54.451 54.840 0.031 0.000 0.821 175 L CB 0.078 42.156 42.059 0.031 0.000 1.095 175 L HN 0.439 nan 8.230 nan 0.000 0.559 176 R N 0.408 120.939 120.500 0.052 0.000 2.247 176 R HA -0.076 4.264 4.340 0.000 0.000 0.179 176 R C 1.759 178.086 176.300 0.045 0.000 0.910 176 R CA 1.656 57.786 56.100 0.049 0.000 1.095 176 R CB -0.825 29.498 30.300 0.038 0.000 0.663 176 R HN 0.669 nan 8.270 nan 0.000 0.538 177 S N -0.055 115.667 115.700 0.037 0.000 2.593 177 S HA 0.065 4.535 4.470 0.000 0.000 0.217 177 S C 1.269 175.897 174.600 0.047 0.000 0.966 177 S CA 0.457 58.681 58.200 0.040 0.000 0.914 177 S CB 0.475 63.690 63.200 0.026 0.000 0.776 177 S HN 0.622 nan 8.310 nan 0.000 0.523 178 G N 2.291 111.118 108.800 0.046 0.000 3.295 178 G HA2 0.209 4.169 3.960 0.000 0.000 0.231 178 G HA3 0.209 4.169 3.960 0.000 0.000 0.231 178 G C 0.181 175.118 174.900 0.062 0.000 1.277 178 G CA -0.306 44.822 45.100 0.046 0.000 1.013 178 G HN 0.354 nan 8.290 nan 0.000 0.509 179 E N -1.401 118.851 120.200 0.088 0.000 3.964 179 E HA -0.295 4.055 4.350 0.000 0.000 0.215 179 E C 0.071 176.728 176.600 0.096 0.000 1.473 179 E CA 0.780 57.265 56.400 0.141 0.000 2.344 179 E CB -0.927 28.861 29.700 0.146 0.000 2.114 179 E HN 0.331 nan 8.360 nan 0.000 0.475 180 M N 0.492 120.151 119.600 0.098 0.000 2.598 180 M HA 0.499 4.979 4.480 0.000 0.000 0.317 180 M C -0.293 176.023 176.300 0.027 0.000 1.201 180 M CA -0.249 55.053 55.300 0.004 0.000 0.971 180 M CB 1.773 34.300 32.600 -0.121 0.000 1.657 180 M HN 0.512 nan 8.290 nan 0.000 0.470 181 R N 0.549 121.051 120.500 0.003 0.000 2.678 181 R HA 0.401 4.741 4.340 0.000 0.000 0.267 181 R C -1.776 174.527 176.300 0.005 0.000 1.173 181 R CA -0.967 55.142 56.100 0.014 0.000 1.061 181 R CB 0.716 31.028 30.300 0.021 0.000 1.262 181 R HN 0.468 nan 8.270 nan 0.000 0.427 182 K N 1.639 122.045 120.400 0.009 0.000 2.380 182 K HA 0.391 4.711 4.320 0.000 0.000 0.267 182 K C -0.574 176.035 176.600 0.015 0.000 0.990 182 K CA -0.150 56.144 56.287 0.011 0.000 0.946 182 K CB 1.391 33.903 32.500 0.019 0.000 0.937 182 K HN 0.381 nan 8.250 nan 0.000 0.491 183 V N 1.436 121.360 119.914 0.017 0.000 3.204 183 V HA 0.098 4.218 4.120 0.000 0.000 0.298 183 V C -0.802 175.309 176.094 0.029 0.000 1.328 183 V CA -0.814 61.497 62.300 0.019 0.000 1.035 183 V CB 2.096 33.925 31.823 0.010 0.000 1.095 183 V HN 0.847 nan 8.190 nan 0.000 0.442 184 E N 1.609 121.828 120.200 0.033 0.000 2.494 184 E HA 0.182 4.532 4.350 0.000 0.000 0.262 184 E C 0.678 177.294 176.600 0.026 0.000 1.294 184 E CA 0.612 57.040 56.400 0.046 0.000 1.062 184 E CB 0.675 30.400 29.700 0.041 0.000 0.982 184 E HN 0.857 nan 8.360 nan 0.000 0.495 185 A N 0.713 123.546 122.820 0.022 0.000 2.127 185 A HA -0.007 4.313 4.320 0.000 0.000 0.204 185 A C 1.227 178.799 177.584 -0.020 0.000 1.243 185 A CA 0.099 52.119 52.037 -0.028 0.000 0.887 185 A CB 0.204 19.140 19.000 -0.108 0.000 0.933 185 A HN 0.425 nan 8.150 nan 0.000 0.479 186 D N 0.693 121.096 120.400 0.004 0.000 2.351 186 D HA -0.060 4.580 4.640 0.000 0.000 0.216 186 D C 1.210 177.513 176.300 0.005 0.000 0.968 186 D CA 0.940 54.943 54.000 0.006 0.000 0.899 186 D CB -0.905 39.908 40.800 0.021 0.000 0.907 186 D HN 0.625 nan 8.370 nan 0.000 0.514 187 C N 1.516 120.819 119.300 0.005 0.000 2.657 187 C HA 0.596 5.056 4.460 0.000 0.000 0.404 187 C C 0.821 175.814 174.990 0.004 0.000 1.291 187 C CA -1.296 57.726 59.018 0.006 0.000 2.218 187 C CB 0.536 28.279 27.740 0.006 0.000 2.687 187 C HN 0.198 nan 8.230 nan 0.000 0.634 188 R N 2.842 123.348 120.500 0.011 0.000 2.782 188 R HA 0.899 5.239 4.340 0.000 0.000 0.258 188 R C -0.696 175.617 176.300 0.023 0.000 1.055 188 R CA -0.515 55.594 56.100 0.015 0.000 1.065 188 R CB 1.148 31.461 30.300 0.021 0.000 1.172 188 R HN 1.060 nan 8.270 nan 0.000 0.510 189 A N 0.052 122.889 122.820 0.029 0.000 2.547 189 A HA 0.368 4.689 4.320 0.000 0.000 0.297 189 A C 0.184 177.805 177.584 0.062 0.000 1.056 189 A CA -0.855 51.210 52.037 0.046 0.000 0.688 189 A CB 1.889 20.911 19.000 0.035 0.000 1.282 189 A HN 0.726 nan 8.150 nan 0.000 0.400 190 T N 1.355 115.964 114.554 0.092 0.000 2.849 190 T HA -0.099 4.251 4.350 0.000 0.000 0.270 190 T C 1.420 176.188 174.700 0.114 0.000 1.066 190 T CA 1.846 64.003 62.100 0.096 0.000 1.130 190 T CB -0.501 68.399 68.868 0.054 0.000 0.864 190 T HN 1.636 nan 8.240 nan 0.000 0.481 191 L N -0.736 120.554 121.223 0.112 0.000 4.988 191 L HA -0.257 4.083 4.340 0.000 0.000 0.439 191 L C 1.457 178.344 176.870 0.029 0.000 1.080 191 L CA 1.590 56.454 54.840 0.039 0.000 1.018 191 L CB -1.524 40.545 42.059 0.017 0.000 1.945 191 L HN 0.314 nan 8.230 nan 0.000 0.782 192 G N -0.481 108.415 108.800 0.160 0.000 2.422 192 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 192 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 192 G C 0.598 175.428 174.900 -0.115 0.000 1.146 192 G CA 0.574 45.771 45.100 0.161 0.000 0.769 192 G HN 0.790 nan 8.290 nan 0.000 0.547 193 E N -0.545 119.354 120.200 -0.502 0.000 2.369 193 E HA -0.111 4.239 4.350 0.000 0.000 0.165 193 E C -0.046 176.225 176.600 -0.548 0.000 1.622 193 E CA 0.143 56.064 56.400 -0.799 0.000 0.660 193 E CB -1.197 28.074 29.700 -0.716 0.000 1.085 193 E HN 0.688 nan 8.360 nan 0.000 0.346 194 V N -2.065 117.561 119.914 -0.480 0.000 3.422 194 V HA 0.704 4.824 4.120 0.000 0.000 0.309 194 V C 0.606 176.803 176.094 0.171 0.000 1.890 194 V CA -0.373 61.985 62.300 0.097 0.000 0.948 194 V CB 0.906 32.801 31.823 0.120 0.000 0.993 194 V HN 0.625 nan 8.190 nan 0.000 0.482 195 G N -0.210 108.683 108.800 0.155 0.000 3.771 195 G HA2 0.078 4.038 3.960 0.000 0.000 0.221 195 G HA3 0.078 4.038 3.960 0.000 0.000 0.221 195 G C -0.118 174.768 174.900 -0.024 0.000 0.897 195 G CA 0.216 45.405 45.100 0.149 0.000 1.034 195 G HN 1.566 nan 8.290 nan 0.000 0.720 196 N N -0.629 118.018 118.700 -0.088 0.000 2.573 196 N HA -0.176 4.564 4.740 0.000 0.000 0.275 196 N C 1.347 176.479 175.510 -0.629 0.000 1.208 196 N CA 0.296 53.166 53.050 -0.300 0.000 0.688 196 N CB -0.547 37.812 38.487 -0.212 0.000 0.882 196 N HN 0.978 nan 8.380 nan 0.000 0.548 197 A N 1.730 124.360 122.820 -0.317 0.000 2.121 197 A HA -0.174 4.146 4.320 0.000 0.000 0.218 197 A C 1.895 179.354 177.584 -0.208 0.000 1.154 197 A CA 1.676 53.564 52.037 -0.248 0.000 0.679 197 A CB -0.238 18.657 19.000 -0.174 0.000 0.795 197 A HN 0.812 nan 8.150 nan 0.000 0.458 198 E N 0.186 120.261 120.200 -0.208 0.000 2.393 198 E HA -0.229 4.121 4.350 0.000 0.000 0.201 198 E C 1.117 177.738 176.600 0.035 0.000 1.025 198 E CA 1.717 58.068 56.400 -0.082 0.000 0.856 198 E CB -0.954 28.701 29.700 -0.074 0.000 0.771 198 E HN 0.853 nan 8.360 nan 0.000 0.526 199 H N 0.652 119.710 119.070 -0.019 0.000 2.879 199 H HA 0.043 4.599 4.556 0.000 0.000 0.308 199 H C 0.427 175.757 175.328 0.003 0.000 1.017 199 H CA 0.313 56.361 56.048 0.002 0.000 1.176 199 H CB -0.128 29.652 29.762 0.030 0.000 1.562 199 H HN 0.108 nan 8.280 nan 0.000 0.765 200 M N 2.593 122.298 119.600 0.176 0.000 3.026 200 M HA -0.052 4.428 4.480 0.000 0.000 0.349 200 M C 0.017 176.342 176.300 0.042 0.000 1.803 200 M CA 0.705 56.056 55.300 0.084 0.000 1.404 200 M CB -1.173 31.465 32.600 0.062 0.000 1.993 200 M HN 0.579 nan 8.290 nan 0.000 0.469 201 L N 0.091 121.337 121.223 0.040 0.000 4.831 201 L HA 0.325 4.665 4.340 0.000 0.000 0.493 201 L C -0.197 176.686 176.870 0.022 0.000 0.843 201 L CA 0.223 55.075 54.840 0.020 0.000 2.008 201 L CB 0.258 42.322 42.059 0.009 0.000 2.083 201 L HN 0.389 nan 8.230 nan 0.000 0.609 202 R N 1.505 122.024 120.500 0.030 0.000 2.312 202 R HA 0.601 4.941 4.340 0.000 0.000 0.311 202 R C -0.337 175.979 176.300 0.028 0.000 1.004 202 R CA -0.200 55.916 56.100 0.026 0.000 0.902 202 R CB 2.276 32.591 30.300 0.025 0.000 1.073 202 R HN 0.178 nan 8.270 nan 0.000 0.457 203 V N 5.479 125.409 119.914 0.027 0.000 2.599 203 V HA -0.029 4.091 4.120 0.000 0.000 0.300 203 V C 1.514 177.627 176.094 0.030 0.000 1.034 203 V CA 0.243 62.561 62.300 0.031 0.000 1.115 203 V CB 0.343 32.188 31.823 0.036 0.000 0.934 203 V HN 0.852 nan 8.190 nan 0.000 0.485 204 L N 5.068 126.311 121.223 0.034 0.000 1.963 204 L HA 0.052 4.392 4.340 0.000 0.000 0.220 204 L C 1.844 178.732 176.870 0.031 0.000 1.076 204 L CA 2.567 57.428 54.840 0.035 0.000 0.772 204 L CB -0.638 41.447 42.059 0.043 0.000 0.892 204 L HN 1.109 nan 8.230 nan 0.000 0.435 205 G N -2.159 106.664 108.800 0.037 0.000 1.924 205 G HA2 -0.034 3.926 3.960 0.000 0.000 0.077 205 G HA3 -0.034 3.926 3.960 0.000 0.000 0.077 205 G C -0.866 174.065 174.900 0.051 0.000 1.448 205 G CA -0.367 44.753 45.100 0.034 0.000 1.087 205 G HN 0.061 nan 8.290 nan 0.000 0.304 206 K N 0.897 121.327 120.400 0.049 0.000 2.803 206 K HA 0.623 4.943 4.320 0.000 0.000 0.229 206 K C 0.602 177.237 176.600 0.059 0.000 1.084 206 K CA 0.210 56.530 56.287 0.054 0.000 1.063 206 K CB 1.696 34.226 32.500 0.050 0.000 1.254 206 K HN 1.715 nan 8.250 nan 0.000 0.551 207 A N 2.141 125.005 122.820 0.074 0.000 5.393 207 A HA -0.373 3.947 4.320 0.000 0.000 0.342 207 A C 1.733 179.398 177.584 0.135 0.000 1.698 207 A CA 2.168 54.270 52.037 0.107 0.000 0.727 207 A CB -1.954 17.103 19.000 0.096 0.000 1.446 207 A HN 0.898 nan 8.150 nan 0.000 0.408 208 G N -1.423 107.462 108.800 0.141 0.000 2.661 208 G HA2 -0.028 3.932 3.960 0.000 0.000 0.224 208 G HA3 -0.028 3.932 3.960 0.000 0.000 0.224 208 G C 1.862 176.835 174.900 0.122 0.000 1.114 208 G CA 3.225 48.414 45.100 0.148 0.000 0.751 208 G HN 2.250 nan 8.290 nan 0.000 0.609 209 A N -0.494 122.369 122.820 0.072 0.000 2.194 209 A HA 0.325 4.645 4.320 0.000 0.000 0.220 209 A C 2.118 179.744 177.584 0.070 0.000 1.162 209 A CA 2.378 54.448 52.037 0.055 0.000 0.674 209 A CB -0.276 18.744 19.000 0.034 0.000 0.789 209 A HN 1.580 nan 8.150 nan 0.000 0.470 210 A N -2.658 120.221 122.820 0.099 0.000 2.031 210 A HA 0.225 4.545 4.320 0.000 0.000 0.159 210 A C 1.531 179.178 177.584 0.105 0.000 2.021 210 A CA 0.850 52.942 52.037 0.092 0.000 1.557 210 A CB -0.375 18.661 19.000 0.060 0.000 1.617 210 A HN 0.313 nan 8.150 nan 0.000 0.297 211 R N 0.196 120.767 120.500 0.119 0.000 2.064 211 R HA -0.106 4.234 4.340 0.000 0.000 0.228 211 R C 1.933 178.313 176.300 0.134 0.000 1.144 211 R CA 2.219 58.385 56.100 0.110 0.000 0.932 211 R CB -0.698 29.670 30.300 0.113 0.000 0.833 211 R HN 0.708 nan 8.270 nan 0.000 0.429 212 W N 2.376 123.685 121.300 0.015 0.000 2.303 212 W HA -0.218 4.442 4.660 -0.000 0.000 0.287 212 W C -0.249 176.275 176.519 0.009 0.000 1.213 212 W CA 1.305 58.657 57.345 0.011 0.000 1.203 212 W CB -0.131 29.338 29.460 0.014 0.000 1.136 212 W HN 0.096 nan 8.180 nan 0.000 0.547 213 R N 0.587 121.164 120.500 0.128 0.000 3.206 213 R HA 0.214 4.554 4.340 0.000 0.000 0.209 213 R C 0.956 177.230 176.300 -0.043 0.000 1.632 213 R CA 0.597 56.729 56.100 0.054 0.000 1.234 213 R CB -0.657 29.718 30.300 0.125 0.000 1.270 213 R HN 0.277 nan 8.270 nan 0.000 0.665 214 G N -0.082 108.612 108.800 -0.177 0.000 3.736 214 G HA2 -0.218 3.742 3.960 0.000 0.000 0.196 214 G HA3 -0.218 3.742 3.960 0.000 0.000 0.196 214 G C -0.566 174.201 174.900 -0.222 0.000 1.811 214 G CA -0.237 44.772 45.100 -0.152 0.000 1.175 214 G HN 0.356 nan 8.290 nan 0.000 0.429 215 V N 3.079 122.869 119.914 -0.207 0.000 2.547 215 V HA 0.817 4.937 4.120 0.000 0.000 0.299 215 V C 0.446 176.354 176.094 -0.310 0.000 1.040 215 V CA -0.753 61.423 62.300 -0.207 0.000 0.913 215 V CB 1.476 33.237 31.823 -0.104 0.000 0.992 215 V HN 0.496 nan 8.190 nan 0.000 0.449 216 R N 4.274 124.585 120.500 -0.315 0.000 2.602 216 R HA 0.425 4.765 4.340 0.000 0.000 0.237 216 R C -2.373 173.893 176.300 -0.057 0.000 1.219 216 R CA -2.007 53.888 56.100 -0.342 0.000 1.121 216 R CB 0.312 30.409 30.300 -0.339 0.000 1.408 216 R HN 0.474 nan 8.270 nan 0.000 0.559 217 P HA 0.020 nan 4.420 nan 0.000 0.248 217 P C -0.002 177.344 177.300 0.077 0.000 1.550 217 P CA 0.612 63.785 63.100 0.123 0.000 1.252 217 P CB -0.210 31.599 31.700 0.181 0.000 1.869 218 T N -0.895 113.683 114.554 0.039 0.000 2.897 218 T HA -0.054 4.296 4.350 0.000 0.000 0.271 218 T C 1.007 175.746 174.700 0.063 0.000 1.084 218 T CA 0.631 62.747 62.100 0.026 0.000 1.123 218 T CB -0.148 68.714 68.868 -0.011 0.000 0.865 218 T HN 0.093 nan 8.240 nan 0.000 0.496 219 V N 2.291 122.245 119.914 0.067 0.000 2.637 219 V HA 0.222 4.342 4.120 0.000 0.000 0.296 219 V C 1.111 177.257 176.094 0.086 0.000 1.046 219 V CA 0.077 62.418 62.300 0.068 0.000 1.066 219 V CB 1.140 32.993 31.823 0.050 0.000 0.968 219 V HN 0.293 nan 8.190 nan 0.000 0.483 220 R N 2.518 123.074 120.500 0.092 0.000 2.646 220 R HA 0.279 4.619 4.340 0.000 0.000 0.226 220 R C 1.006 177.337 176.300 0.052 0.000 0.928 220 R CA 0.569 56.729 56.100 0.101 0.000 1.010 220 R CB 0.079 30.481 30.300 0.170 0.000 1.516 220 R HN 0.978 nan 8.270 nan 0.000 0.621 221 G N 1.272 110.082 108.800 0.016 0.000 2.606 221 G HA2 -0.437 3.523 3.960 0.000 0.000 0.285 221 G HA3 -0.437 3.523 3.960 0.000 0.000 0.285 221 G C 1.010 175.818 174.900 -0.154 0.000 1.311 221 G CA 1.327 46.383 45.100 -0.074 0.000 0.922 221 G HN 0.303 nan 8.290 nan 0.000 0.559 222 T N -2.218 112.212 114.554 -0.206 0.000 2.701 222 T HA 0.262 4.612 4.350 0.000 0.000 0.263 222 T C 2.351 177.025 174.700 -0.044 0.000 1.040 222 T CA 3.209 65.189 62.100 -0.200 0.000 1.147 222 T CB -0.716 68.047 68.868 -0.174 0.000 0.865 222 T HN 2.695 nan 8.240 nan 0.000 0.426 223 A N 0.618 123.423 122.820 -0.025 0.000 2.774 223 A HA -0.129 4.191 4.320 0.000 0.000 0.290 223 A C 0.949 178.555 177.584 0.036 0.000 1.484 223 A CA 1.316 53.362 52.037 0.016 0.000 0.863 223 A CB -2.571 16.451 19.000 0.037 0.000 0.989 223 A HN 0.928 nan 8.150 nan 0.000 0.554 224 M N -3.369 116.252 119.600 0.035 0.000 7.319 224 M HA -0.281 4.199 4.480 0.000 0.000 0.151 224 M C 0.609 176.953 176.300 0.073 0.000 0.480 224 M CA 2.363 57.696 55.300 0.054 0.000 1.311 224 M CB -1.359 31.266 32.600 0.043 0.000 0.421 224 M HN 1.246 nan 8.290 nan 0.000 0.175 225 N N -1.375 117.363 118.700 0.064 0.000 2.765 225 N HA -0.109 4.630 4.740 0.000 0.000 0.254 225 N C -2.623 172.933 175.510 0.077 0.000 1.094 225 N CA 0.153 53.241 53.050 0.064 0.000 0.680 225 N CB -1.086 37.439 38.487 0.064 0.000 0.902 225 N HN 0.385 nan 8.380 nan 0.000 0.557 226 P HA -0.039 nan 4.420 nan 0.000 0.219 226 P C 0.153 177.487 177.300 0.056 0.000 1.501 226 P CA 0.747 63.891 63.100 0.073 0.000 1.124 226 P CB 0.401 32.135 31.700 0.057 0.000 1.848 227 V N -0.258 119.693 119.914 0.061 0.000 3.668 227 V HA -0.021 4.099 4.120 0.000 0.000 0.261 227 V C 0.560 176.676 176.094 0.037 0.000 1.790 227 V CA 0.576 62.899 62.300 0.039 0.000 1.119 227 V CB 0.288 32.129 31.823 0.029 0.000 0.967 227 V HN 0.033 nan 8.190 nan 0.000 0.344 228 D N -0.398 120.041 120.400 0.065 0.000 2.323 228 D HA 0.257 4.897 4.640 0.000 0.000 0.218 228 D C 0.618 176.967 176.300 0.082 0.000 0.973 228 D CA 0.737 54.774 54.000 0.062 0.000 0.890 228 D CB 0.317 41.166 40.800 0.082 0.000 1.011 228 D HN 0.527 nan 8.370 nan 0.000 0.499 229 H N -0.660 118.446 119.070 0.061 0.000 2.717 229 H HA 0.221 4.777 4.556 0.000 0.000 0.366 229 H C -1.902 173.466 175.328 0.066 0.000 1.132 229 H CA -1.632 54.466 56.048 0.084 0.000 1.180 229 H CB 2.749 32.616 29.762 0.175 0.000 1.678 229 H HN -0.325 nan 8.280 nan 0.000 0.537 230 P HA -0.128 nan 4.420 nan 0.000 0.217 230 P C -0.440 176.935 177.300 0.125 0.000 1.148 230 P CA 1.482 64.617 63.100 0.058 0.000 0.834 230 P CB -0.036 31.610 31.700 -0.091 0.000 0.783 231 H N -2.636 116.558 119.070 0.206 0.000 2.866 231 H HA 0.726 5.282 4.556 0.000 0.000 0.287 231 H C -0.130 175.229 175.328 0.053 0.000 1.106 231 H CA -1.234 54.844 56.048 0.050 0.000 1.396 231 H CB 1.028 30.739 29.762 -0.085 0.000 1.469 231 H HN -0.034 nan 8.280 nan 0.000 0.500 232 G N 1.079 109.990 108.800 0.185 0.000 2.663 232 G HA2 0.615 4.575 3.960 0.000 0.000 0.299 232 G HA3 0.615 4.575 3.960 0.000 0.000 0.299 232 G C -0.173 174.780 174.900 0.087 0.000 1.372 232 G CA -0.445 44.724 45.100 0.115 0.000 0.781 232 G HN 1.031 nan 8.290 nan 0.000 0.491 233 G N -1.734 107.107 108.800 0.068 0.000 2.660 233 G HA2 0.532 4.492 3.960 0.000 0.000 0.215 233 G HA3 0.532 4.492 3.960 0.000 0.000 0.215 233 G C 0.996 175.931 174.900 0.059 0.000 1.345 233 G CA 0.968 46.102 45.100 0.057 0.000 0.877 233 G HN 3.022 nan 8.290 nan 0.000 0.549 234 G N -1.690 107.140 108.800 0.050 0.000 2.756 234 G HA2 0.316 4.276 3.960 0.000 0.000 0.678 234 G HA3 0.316 4.276 3.960 0.000 0.000 0.678 234 G C 0.695 175.624 174.900 0.050 0.000 1.349 234 G CA 0.930 46.063 45.100 0.055 0.000 0.847 234 G HN 2.227 nan 8.290 nan 0.000 0.548 235 E N -0.683 119.549 120.200 0.052 0.000 1.998 235 E HA 0.256 4.606 4.350 0.000 0.000 0.195 235 E C 2.062 178.690 176.600 0.046 0.000 0.994 235 E CA 1.438 57.864 56.400 0.044 0.000 0.835 235 E CB -0.263 29.463 29.700 0.043 0.000 0.786 235 E HN 1.479 nan 8.360 nan 0.000 0.467 236 G N -0.481 108.354 108.800 0.059 0.000 3.314 236 G HA2 0.205 4.165 3.960 0.000 0.000 0.230 236 G HA3 0.205 4.165 3.960 0.000 0.000 0.230 236 G C 0.253 175.181 174.900 0.047 0.000 1.058 236 G CA -0.324 44.802 45.100 0.044 0.000 0.926 236 G HN 0.077 nan 8.290 nan 0.000 0.564 237 R N -0.424 120.131 120.500 0.093 0.000 3.139 237 R HA 0.694 5.034 4.340 0.000 0.000 0.218 237 R C 0.426 176.805 176.300 0.131 0.000 1.637 237 R CA -0.720 55.431 56.100 0.085 0.000 0.971 237 R CB 0.115 30.498 30.300 0.138 0.000 2.211 237 R HN -0.102 nan 8.270 nan 0.000 0.535 238 N N -2.619 116.195 118.700 0.190 0.000 2.070 238 N HA 0.183 4.923 4.740 0.000 0.000 0.284 238 N C -0.695 175.047 175.510 0.386 0.000 1.046 238 N CA 0.273 53.467 53.050 0.240 0.000 0.730 238 N CB 0.492 39.066 38.487 0.144 0.000 1.826 238 N HN 0.229 nan 8.380 nan 0.000 0.704 239 F N 0.693 120.710 119.950 0.111 0.000 1.485 239 F HA -0.110 4.417 4.527 0.000 0.000 0.124 239 F C 1.557 177.338 175.800 -0.032 0.000 0.130 239 F CA 1.848 59.896 58.000 0.081 0.000 0.405 239 F CB -1.513 37.507 39.000 0.033 0.000 1.544 239 F HN 0.283 nan 8.300 nan 0.000 0.628 240 G N 0.079 109.008 108.800 0.215 0.000 2.916 240 G HA2 -0.233 3.727 3.960 0.000 0.000 0.533 240 G HA3 -0.233 3.727 3.960 0.000 0.000 0.533 240 G C -0.467 174.385 174.900 -0.080 0.000 1.516 240 G CA -0.077 45.043 45.100 0.033 0.000 0.944 240 G HN 0.736 nan 8.290 nan 0.000 0.555 241 K N 0.147 120.522 120.400 -0.043 0.000 2.518 241 K HA 0.101 4.421 4.320 0.000 0.000 0.276 241 K C 0.232 176.779 176.600 -0.088 0.000 0.974 241 K CA 0.201 56.478 56.287 -0.017 0.000 0.986 241 K CB 0.108 32.606 32.500 -0.004 0.000 0.901 241 K HN 0.576 nan 8.250 nan 0.000 0.497 242 H N 3.429 122.585 119.070 0.144 0.000 2.355 242 H HA 0.169 4.725 4.556 0.000 0.000 0.232 242 H C -1.974 173.436 175.328 0.137 0.000 1.422 242 H CA -1.511 54.712 56.048 0.293 0.000 1.261 242 H CB 0.453 30.353 29.762 0.230 0.000 1.595 242 H HN 0.611 nan 8.280 nan 0.000 0.529 243 P HA 0.273 nan 4.420 nan 0.000 0.341 243 P C -0.378 176.913 177.300 -0.015 0.000 1.349 243 P CA -0.558 62.537 63.100 -0.008 0.000 0.830 243 P CB 2.054 33.731 31.700 -0.038 0.000 1.986 244 V N -1.079 118.857 119.914 0.037 0.000 2.716 244 V HA 0.143 4.263 4.120 0.000 0.000 0.284 244 V C -0.943 175.226 176.094 0.124 0.000 1.129 244 V CA -0.407 61.949 62.300 0.094 0.000 0.926 244 V CB 0.619 32.597 31.823 0.258 0.000 1.051 244 V HN 0.737 nan 8.190 nan 0.000 0.458 245 T N 6.896 121.443 114.554 -0.010 0.000 2.481 245 T HA -0.089 4.261 4.350 0.000 0.000 0.509 245 T C -1.912 172.849 174.700 0.102 0.000 0.816 245 T CA 0.192 62.300 62.100 0.013 0.000 2.695 245 T CB -0.830 68.038 68.868 -0.000 0.000 1.693 245 T HN 0.643 nan 8.240 nan 0.000 0.491 246 P HA -0.164 nan 4.420 nan 0.000 0.017 246 P C 0.166 177.572 177.300 0.176 0.000 0.578 246 P CA 1.244 64.392 63.100 0.080 0.000 1.029 246 P CB -0.552 31.177 31.700 0.048 0.000 1.893 247 W N 0.474 121.761 121.300 -0.023 0.000 2.782 247 W HA 0.391 5.051 4.660 0.000 0.000 0.268 247 W C 0.645 177.164 176.519 0.000 0.000 1.043 247 W CA 1.591 58.929 57.345 -0.011 0.000 1.387 247 W CB 0.466 29.920 29.460 -0.011 0.000 0.904 247 W HN 0.283 nan 8.180 nan 0.000 0.625 248 G N 1.607 110.309 108.800 -0.163 0.000 2.850 248 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 248 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 248 G C -0.085 174.437 174.900 -0.629 0.000 1.164 248 G CA -0.375 44.534 45.100 -0.318 0.000 0.826 248 G HN 0.520 nan 8.290 nan 0.000 0.586 249 V N 2.241 121.937 119.914 -0.364 0.000 3.048 249 V HA 0.115 4.235 4.120 0.000 0.000 0.241 249 V C 1.502 177.433 176.094 -0.271 0.000 1.129 249 V CA 2.116 64.195 62.300 -0.368 0.000 1.128 249 V CB -0.079 31.683 31.823 -0.102 0.000 0.849 249 V HN 1.019 nan 8.190 nan 0.000 0.475 250 Q N 1.563 121.260 119.800 -0.171 0.000 2.286 250 Q HA 0.459 4.799 4.340 0.000 0.000 0.267 250 Q C 0.576 176.492 176.000 -0.140 0.000 1.028 250 Q CA 0.766 56.499 55.803 -0.117 0.000 0.901 250 Q CB 0.363 29.063 28.738 -0.062 0.000 1.183 250 Q HN 0.488 nan 8.270 nan 0.000 0.392 251 T N 0.264 114.749 114.554 -0.115 0.000 14.105 251 T HA -0.433 3.917 4.350 0.000 0.000 0.419 251 T C 0.716 175.333 174.700 -0.138 0.000 1.441 251 T CA 0.983 63.024 62.100 -0.098 0.000 2.334 251 T CB -1.580 67.246 68.868 -0.071 0.000 2.761 251 T HN 1.048 nan 8.240 nan 0.000 0.290 252 K N 0.712 121.045 120.400 -0.112 0.000 8.616 252 K HA 0.121 4.441 4.320 0.000 0.000 0.323 252 K C 0.562 177.139 176.600 -0.039 0.000 1.244 252 K CA 3.215 59.436 56.287 -0.110 0.000 1.244 252 K CB -1.655 30.696 32.500 -0.249 0.000 0.594 252 K HN 2.861 nan 8.250 nan 0.000 0.795 253 G N 0.467 109.262 108.800 -0.010 0.000 2.697 253 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 253 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 253 G C -0.705 174.260 174.900 0.109 0.000 1.179 253 G CA 0.230 45.359 45.100 0.049 0.000 0.765 253 G HN 0.481 nan 8.290 nan 0.000 0.649 254 K N 0.056 120.530 120.400 0.123 0.000 1.874 254 K HA 0.858 5.178 4.320 0.000 0.000 0.303 254 K C 0.184 176.832 176.600 0.080 0.000 0.934 254 K CA -0.342 56.025 56.287 0.133 0.000 0.681 254 K CB -0.046 32.567 32.500 0.188 0.000 3.365 254 K HN 1.077 nan 8.250 nan 0.000 1.184 255 K N 1.399 121.839 120.400 0.066 0.000 5.349 255 K HA -0.132 4.188 4.320 0.000 0.000 0.360 255 K C -1.543 175.079 176.600 0.035 0.000 0.960 255 K CA 0.714 57.026 56.287 0.041 0.000 1.134 255 K CB -1.808 30.716 32.500 0.040 0.000 1.782 255 K HN 0.569 nan 8.250 nan 0.000 0.408 256 T N 4.006 118.577 114.554 0.029 0.000 2.767 256 T HA 0.372 4.722 4.350 0.000 0.000 0.284 256 T C 0.238 174.948 174.700 0.017 0.000 0.973 256 T CA -0.468 61.647 62.100 0.025 0.000 0.996 256 T CB 1.182 70.066 68.868 0.025 0.000 0.927 256 T HN 0.511 nan 8.240 nan 0.000 0.456 257 R N 1.191 121.700 120.500 0.016 0.000 3.701 257 R HA -0.256 4.084 4.340 0.000 0.000 0.276 257 R C 1.972 178.277 176.300 0.010 0.000 1.150 257 R CA 0.637 56.744 56.100 0.012 0.000 0.763 257 R CB -2.346 27.960 30.300 0.010 0.000 1.147 257 R HN 0.947 nan 8.270 nan 0.000 0.489 258 S N -0.533 115.174 115.700 0.011 0.000 2.406 258 S HA -0.326 4.144 4.470 0.000 0.000 0.242 258 S C 1.239 175.842 174.600 0.006 0.000 1.079 258 S CA 1.822 60.027 58.200 0.008 0.000 1.133 258 S CB -0.070 63.136 63.200 0.011 0.000 1.005 258 S HN 0.648 nan 8.310 nan 0.000 0.443 259 N N -0.824 117.881 118.700 0.007 0.000 2.531 259 N HA 0.084 4.824 4.740 0.000 0.000 0.354 259 N C 0.915 176.429 175.510 0.007 0.000 1.125 259 N CA 0.294 53.347 53.050 0.006 0.000 1.832 259 N CB -0.649 37.840 38.487 0.004 0.000 0.807 259 N HN 0.228 nan 8.380 nan 0.000 1.712 260 K N 1.230 121.635 120.400 0.008 0.000 1.991 260 K HA -0.001 4.319 4.320 0.000 0.000 0.212 260 K C -0.051 176.556 176.600 0.012 0.000 1.049 260 K CA 2.218 58.511 56.287 0.009 0.000 0.932 260 K CB 0.024 32.530 32.500 0.010 0.000 0.717 260 K HN 0.378 nan 8.250 nan 0.000 0.441 261 R N -0.326 120.182 120.500 0.014 0.000 3.953 261 R HA -0.127 4.213 4.340 0.000 0.000 0.340 261 R C -0.545 175.767 176.300 0.020 0.000 1.195 261 R CA 1.080 57.190 56.100 0.017 0.000 0.929 261 R CB -2.919 27.391 30.300 0.016 0.000 1.402 261 R HN 0.446 nan 8.270 nan 0.000 0.540 262 T N -0.645 113.921 114.554 0.019 0.000 3.029 262 T HA 0.495 4.845 4.350 0.000 0.000 0.346 262 T C -0.233 174.482 174.700 0.025 0.000 1.211 262 T CA -0.363 61.750 62.100 0.021 0.000 1.009 262 T CB 1.069 69.948 68.868 0.017 0.000 1.084 262 T HN 0.312 nan 8.240 nan 0.000 0.536 263 D N 1.127 121.546 120.400 0.032 0.000 3.103 263 D HA 0.681 5.321 4.640 0.000 0.000 0.337 263 D C -0.580 175.753 176.300 0.056 0.000 1.356 263 D CA -0.917 53.107 54.000 0.039 0.000 0.951 263 D CB 1.064 41.888 40.800 0.040 0.000 1.438 263 D HN 0.604 nan 8.370 nan 0.000 0.562 264 K N -2.265 118.184 120.400 0.081 0.000 2.597 264 K HA 0.390 4.710 4.320 0.000 0.000 0.278 264 K C -0.421 176.318 176.600 0.232 0.000 0.984 264 K CA -0.894 55.469 56.287 0.127 0.000 0.775 264 K CB 0.951 33.525 32.500 0.124 0.000 1.465 264 K HN 0.472 nan 8.250 nan 0.000 0.351 265 F N 0.676 120.631 119.950 0.008 0.000 2.542 265 F HA -0.463 4.064 4.527 -0.000 0.000 0.730 265 F C 0.831 176.635 175.800 0.007 0.000 0.487 265 F CA 2.607 60.612 58.000 0.008 0.000 0.731 265 F CB -1.263 37.742 39.000 0.009 0.000 1.596 265 F HN 0.988 nan 8.300 nan 0.000 0.273 266 I N -1.735 118.948 120.570 0.189 0.000 7.516 266 I HA -0.225 3.945 4.170 0.000 0.000 0.126 266 I C -0.453 175.643 176.117 -0.034 0.000 1.560 266 I CA 0.172 61.513 61.300 0.068 0.000 2.366 266 I CB -0.977 37.053 38.000 0.049 0.000 3.144 266 I HN 0.272 nan 8.210 nan 0.000 0.258 267 V N 3.532 123.436 119.914 -0.017 0.000 2.973 267 V HA 0.522 4.642 4.120 0.000 0.000 0.314 267 V C 0.988 177.058 176.094 -0.041 0.000 1.066 267 V CA 0.294 62.568 62.300 -0.043 0.000 1.021 267 V CB 1.462 33.274 31.823 -0.018 0.000 1.076 267 V HN 0.873 nan 8.190 nan 0.000 0.462 268 R N 0.207 120.677 120.500 -0.050 0.000 2.437 268 R HA 0.365 4.705 4.340 0.000 0.000 0.184 268 R C 0.192 176.472 176.300 -0.033 0.000 0.850 268 R CA -0.163 55.913 56.100 -0.040 0.000 1.073 268 R CB 0.364 30.634 30.300 -0.050 0.000 1.336 268 R HN 0.766 nan 8.270 nan 0.000 0.640 269 R N 0.000 120.478 120.500 -0.036 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 269 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535