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 3kin_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADPAECSIKV MCRFRPLNEA EILRGDKFIP KFKGEETVVI GQGKPYVFDR DATA SEQUENCE VLPPNTTQEQ VYNACAKQIV KDVLEGYNGT IFAYGQTSSG KTHTMEGKLH DATA SEQUENCE DPQLMGIIPR IAHDIFDHIY SMDENLEFHI KVSYFEIYLD KIRDLLDVSK DATA SEQUENCE TNLAVHEDKN RVPYVKGCTE RFVSSPEEVM DVIDEGKANR HVAVTNMNEH DATA SEQUENCE SSRSHSIFLI NIKQENVETE KKLSGKLYLV DLAGSEKV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 D N 1.086 121.496 120.400 0.016 0.000 2.478 3 D HA 0.617 5.257 4.640 0.000 0.000 0.240 3 D C -2.771 173.548 176.300 0.032 0.000 1.364 3 D CA -0.379 53.634 54.000 0.021 0.000 0.987 3 D CB 1.412 42.223 40.800 0.018 0.000 1.328 3 D HN 0.468 nan 8.370 nan 0.000 0.584 4 P HA 0.580 nan 4.420 nan 0.000 0.278 4 P C -1.224 176.104 177.300 0.047 0.000 1.238 4 P CA -0.752 62.379 63.100 0.051 0.000 0.794 4 P CB 1.189 32.916 31.700 0.045 0.000 0.955 5 A N 1.348 124.201 122.820 0.056 0.000 2.325 5 A HA 0.448 4.768 4.320 0.000 0.000 0.333 5 A C 0.052 177.653 177.584 0.028 0.000 1.155 5 A CA -0.692 51.367 52.037 0.036 0.000 0.814 5 A CB 0.621 19.639 19.000 0.030 0.000 1.206 5 A HN 0.531 nan 8.150 nan 0.000 0.482 6 E N -0.283 119.927 120.200 0.018 0.000 2.408 6 E HA 0.381 4.731 4.350 0.000 0.000 0.259 6 E C -0.374 176.228 176.600 0.004 0.000 1.110 6 E CA 0.291 56.699 56.400 0.013 0.000 0.929 6 E CB 0.898 30.604 29.700 0.009 0.000 0.971 6 E HN 0.921 nan 8.360 nan 0.000 0.438 7 C N -0.672 118.628 119.300 -0.000 0.000 2.924 7 C HA 0.392 4.853 4.460 0.000 0.000 0.400 7 C C 0.195 175.178 174.990 -0.012 0.000 1.032 7 C CA -1.125 57.886 59.018 -0.012 0.000 1.236 7 C CB 0.260 27.985 27.740 -0.025 0.000 1.660 7 C HN 0.475 nan 8.230 nan 0.000 0.510 8 S N 1.995 117.687 115.700 -0.014 0.000 2.568 8 S HA 0.414 4.884 4.470 0.000 0.000 0.282 8 S C 0.404 174.990 174.600 -0.023 0.000 1.338 8 S CA -0.167 58.026 58.200 -0.012 0.000 1.045 8 S CB 0.159 63.354 63.200 -0.008 0.000 0.873 8 S HN 0.665 nan 8.310 nan 0.000 0.516 9 I N 4.247 124.801 120.570 -0.026 0.000 2.533 9 I HA 0.077 4.247 4.170 0.000 0.000 0.284 9 I C 0.713 176.798 176.117 -0.053 0.000 1.109 9 I CA -0.111 61.159 61.300 -0.051 0.000 1.412 9 I CB 0.296 38.258 38.000 -0.063 0.000 1.396 9 I HN 0.465 nan 8.210 nan 0.000 0.543 10 K N 5.726 126.086 120.400 -0.067 0.000 2.202 10 K HA 0.591 4.911 4.320 0.000 0.000 0.264 10 K C -0.847 175.711 176.600 -0.071 0.000 1.010 10 K CA -0.659 55.597 56.287 -0.052 0.000 0.940 10 K CB 1.243 33.709 32.500 -0.057 0.000 0.983 10 K HN 0.307 nan 8.250 nan 0.000 0.475 11 V N 2.279 122.177 119.914 -0.027 0.000 2.623 11 V HA 0.270 4.390 4.120 0.000 0.000 0.304 11 V C -0.954 175.104 176.094 -0.061 0.000 1.054 11 V CA -0.984 61.281 62.300 -0.058 0.000 0.882 11 V CB 1.602 33.422 31.823 -0.005 0.000 1.002 11 V HN 0.665 nan 8.190 nan 0.000 0.424 12 M N 3.756 123.268 119.600 -0.146 0.000 2.336 12 M HA 0.474 4.954 4.480 0.000 0.000 0.342 12 M C -0.488 175.630 176.300 -0.304 0.000 1.128 12 M CA -0.784 54.428 55.300 -0.147 0.000 1.016 12 M CB 1.139 33.676 32.600 -0.106 0.000 1.665 12 M HN 0.773 nan 8.290 nan 0.000 0.445 13 C N 5.209 124.310 119.300 -0.332 0.000 2.225 13 C HA 0.580 5.040 4.460 0.000 0.000 0.323 13 C C -0.004 174.850 174.990 -0.228 0.000 1.164 13 C CA -0.633 58.099 59.018 -0.478 0.000 1.565 13 C CB -0.494 26.872 27.740 -0.625 0.000 2.124 13 C HN 0.842 nan 8.230 nan 0.000 0.461 14 R N 4.463 124.803 120.500 -0.267 0.000 2.294 14 R HA 0.571 4.911 4.340 0.000 0.000 0.319 14 R C -1.505 174.679 176.300 -0.194 0.000 0.984 14 R CA -0.325 55.702 56.100 -0.121 0.000 0.861 14 R CB 0.783 31.043 30.300 -0.067 0.000 1.104 14 R HN 0.674 nan 8.270 nan 0.000 0.451 15 F N 3.401 123.387 119.950 0.060 0.000 2.469 15 F HA 0.435 4.962 4.527 0.000 0.000 0.332 15 F C 0.766 176.651 175.800 0.141 0.000 1.103 15 F CA -0.554 57.517 58.000 0.118 0.000 0.979 15 F CB 1.294 40.453 39.000 0.265 0.000 1.137 15 F HN 0.304 nan 8.300 nan 0.000 0.463 16 R N 4.828 125.507 120.500 0.299 0.000 2.643 16 R HA 0.554 4.895 4.340 0.000 0.000 0.272 16 R C -2.877 173.599 176.300 0.294 0.000 0.995 16 R CA -1.631 54.606 56.100 0.228 0.000 1.032 16 R CB 1.377 31.753 30.300 0.126 0.000 1.126 16 R HN 0.328 nan 8.270 nan 0.000 0.505 17 P HA 0.107 nan 4.420 nan 0.000 0.272 17 P C -0.315 177.111 177.300 0.211 0.000 1.223 17 P CA -0.273 62.977 63.100 0.250 0.000 0.784 17 P CB 0.602 32.378 31.700 0.126 0.000 0.923 18 L N 2.443 123.811 121.223 0.242 0.000 2.455 18 L HA 0.060 4.400 4.340 0.000 0.000 0.272 18 L C 1.215 178.140 176.870 0.093 0.000 1.174 18 L CA -0.088 54.851 54.840 0.166 0.000 0.869 18 L CB -0.432 41.734 42.059 0.179 0.000 1.130 18 L HN 0.513 nan 8.230 nan 0.000 0.474 19 N N 0.963 119.701 118.700 0.063 0.000 2.477 19 N HA 0.136 4.876 4.740 0.000 0.000 0.284 19 N C 0.469 175.996 175.510 0.027 0.000 1.182 19 N CA -0.837 52.234 53.050 0.035 0.000 0.949 19 N CB 0.675 39.174 38.487 0.019 0.000 1.204 19 N HN 0.522 nan 8.380 nan 0.000 0.526 20 E N -0.009 120.200 120.200 0.016 0.000 2.196 20 E HA -0.392 3.958 4.350 0.000 0.000 0.222 20 E C 1.553 178.162 176.600 0.014 0.000 1.072 20 E CA 2.680 59.088 56.400 0.013 0.000 0.902 20 E CB -0.361 29.343 29.700 0.006 0.000 0.780 20 E HN 0.733 nan 8.360 nan 0.000 0.467 21 A N 0.754 123.582 122.820 0.013 0.000 1.851 21 A HA -0.271 4.049 4.320 0.000 0.000 0.216 21 A C 1.953 179.548 177.584 0.018 0.000 1.195 21 A CA 1.958 54.003 52.037 0.013 0.000 0.622 21 A CB -0.730 18.275 19.000 0.010 0.000 0.831 21 A HN 0.306 nan 8.150 nan 0.000 0.444 22 E N -0.383 119.831 120.200 0.024 0.000 2.086 22 E HA -0.239 4.111 4.350 0.000 0.000 0.200 22 E C 1.874 178.496 176.600 0.036 0.000 1.012 22 E CA 1.665 58.085 56.400 0.032 0.000 0.812 22 E CB -0.401 29.326 29.700 0.045 0.000 0.743 22 E HN 0.698 nan 8.360 nan 0.000 0.453 23 I N 0.270 120.862 120.570 0.037 0.000 2.099 23 I HA -0.318 3.852 4.170 0.000 0.000 0.239 23 I C 2.369 178.501 176.117 0.025 0.000 1.066 23 I CA 0.854 62.175 61.300 0.034 0.000 1.324 23 I CB -0.288 37.729 38.000 0.028 0.000 1.037 23 I HN 0.125 nan 8.210 nan 0.000 0.401 24 L N 0.635 121.869 121.223 0.019 0.000 2.021 24 L HA -0.269 4.071 4.340 0.000 0.000 0.215 24 L C 2.557 179.435 176.870 0.014 0.000 1.074 24 L CA 1.863 56.712 54.840 0.014 0.000 0.760 24 L CB -0.614 41.452 42.059 0.011 0.000 0.889 24 L HN 0.143 nan 8.230 nan 0.000 0.433 25 R N -0.395 120.115 120.500 0.016 0.000 2.357 25 R HA -0.035 4.305 4.340 0.000 0.000 0.202 25 R C 1.023 177.334 176.300 0.017 0.000 1.047 25 R CA 0.665 56.775 56.100 0.015 0.000 1.034 25 R CB -0.430 29.879 30.300 0.015 0.000 0.875 25 R HN 0.552 nan 8.270 nan 0.000 0.473 26 G N 1.739 110.551 108.800 0.020 0.000 2.225 26 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 26 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 26 G C -0.510 174.407 174.900 0.028 0.000 1.024 26 G CA 0.556 45.670 45.100 0.023 0.000 0.784 26 G HN 0.428 nan 8.290 nan 0.000 0.507 27 D N 0.378 120.798 120.400 0.034 0.000 2.419 27 D HA 0.453 5.093 4.640 0.000 0.000 0.236 27 D C 0.962 177.297 176.300 0.057 0.000 1.165 27 D CA 0.574 54.597 54.000 0.039 0.000 0.882 27 D CB 0.657 41.481 40.800 0.040 0.000 1.201 27 D HN 0.734 nan 8.370 nan 0.000 0.443 28 K N 0.180 120.613 120.400 0.055 0.000 2.156 28 K HA 0.447 4.767 4.320 0.000 0.000 0.254 28 K C -0.695 175.972 176.600 0.112 0.000 0.950 28 K CA -0.802 55.535 56.287 0.083 0.000 0.849 28 K CB 0.732 33.264 32.500 0.055 0.000 1.100 28 K HN 0.155 nan 8.250 nan 0.000 0.434 29 F N 4.311 124.247 119.950 -0.025 0.000 2.487 29 F HA 0.115 4.642 4.527 0.000 0.000 0.364 29 F C 1.147 176.891 175.800 -0.094 0.000 1.126 29 F CA -0.732 57.240 58.000 -0.047 0.000 1.135 29 F CB 0.160 39.135 39.000 -0.041 0.000 1.127 29 F HN 0.718 nan 8.300 nan 0.000 0.559 30 I N 4.021 124.431 120.570 -0.268 0.000 2.406 30 I HA 0.134 4.304 4.170 0.000 0.000 0.249 30 I C -1.452 174.467 176.117 -0.330 0.000 1.122 30 I CA -0.171 60.996 61.300 -0.221 0.000 1.431 30 I CB -1.603 36.303 38.000 -0.156 0.000 1.087 30 I HN 0.227 nan 8.210 nan 0.000 0.424 31 P HA 0.113 nan 4.420 nan 0.000 0.268 31 P C -0.945 175.919 177.300 -0.727 0.000 1.205 31 P CA 0.294 62.906 63.100 -0.815 0.000 0.771 31 P CB 0.934 31.748 31.700 -1.478 0.000 0.858 32 K N 2.640 122.662 120.400 -0.629 0.000 2.450 32 K HA 0.473 4.793 4.320 0.000 0.000 0.257 32 K C -1.073 175.283 176.600 -0.406 0.000 0.953 32 K CA -0.399 55.633 56.287 -0.426 0.000 0.844 32 K CB 0.379 32.775 32.500 -0.174 0.000 1.103 32 K HN 0.194 nan 8.250 nan 0.000 0.429 33 F N 3.026 122.996 119.950 0.032 0.000 2.404 33 F HA 0.440 4.967 4.527 0.000 0.000 0.345 33 F C 0.635 176.463 175.800 0.047 0.000 1.110 33 F CA -0.626 57.404 58.000 0.049 0.000 1.130 33 F CB 1.108 40.147 39.000 0.065 0.000 1.129 33 F HN 0.114 nan 8.300 nan 0.000 0.500 34 K N 3.190 123.728 120.400 0.229 0.000 2.559 34 K HA 0.593 4.913 4.320 0.000 0.000 0.249 34 K C 0.125 176.802 176.600 0.128 0.000 0.958 34 K CA 0.189 56.558 56.287 0.136 0.000 0.901 34 K CB 1.073 33.623 32.500 0.084 0.000 1.124 34 K HN 0.891 nan 8.250 nan 0.000 0.437 35 G N 3.817 112.680 108.800 0.105 0.000 2.593 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 35 G C 0.170 175.122 174.900 0.087 0.000 1.312 35 G CA 0.106 45.255 45.100 0.080 0.000 0.896 35 G HN 0.657 nan 8.290 nan 0.000 0.574 36 E N 1.035 121.278 120.200 0.071 0.000 2.481 36 E HA 0.193 4.543 4.350 0.000 0.000 0.198 36 E C 1.156 177.815 176.600 0.098 0.000 1.027 36 E CA 0.857 57.295 56.400 0.064 0.000 0.900 36 E CB 0.183 29.907 29.700 0.040 0.000 0.993 36 E HN 0.662 nan 8.360 nan 0.000 0.482 37 E N -0.840 119.436 120.200 0.127 0.000 2.794 37 E HA 0.139 4.489 4.350 0.000 0.000 0.203 37 E C -0.243 176.470 176.600 0.188 0.000 0.953 37 E CA -0.114 56.387 56.400 0.168 0.000 1.284 37 E CB 1.031 30.800 29.700 0.114 0.000 1.077 37 E HN -0.175 nan 8.360 nan 0.000 0.508 38 T N 1.131 115.798 114.554 0.189 0.000 2.885 38 T HA 0.525 4.875 4.350 0.000 0.000 0.285 38 T C -1.336 173.534 174.700 0.283 0.000 1.019 38 T CA -0.652 61.550 62.100 0.170 0.000 1.010 38 T CB 2.521 71.445 68.868 0.093 0.000 1.022 38 T HN 0.019 nan 8.240 nan 0.000 0.466 39 V N 3.746 123.837 119.914 0.295 0.000 2.668 39 V HA 0.627 4.747 4.120 0.000 0.000 0.304 39 V C -1.218 175.015 176.094 0.231 0.000 1.071 39 V CA -0.510 61.973 62.300 0.305 0.000 0.894 39 V CB 1.802 33.931 31.823 0.509 0.000 1.008 39 V HN 0.724 nan 8.190 nan 0.000 0.425 40 V N 7.519 127.473 119.914 0.067 0.000 2.483 40 V HA 0.565 4.685 4.120 0.000 0.000 0.295 40 V C -0.232 175.865 176.094 0.004 0.000 1.035 40 V CA -0.575 61.760 62.300 0.058 0.000 0.896 40 V CB 1.762 33.584 31.823 -0.001 0.000 0.986 40 V HN 0.742 nan 8.190 nan 0.000 0.447 41 I N 4.436 125.062 120.570 0.092 0.000 2.388 41 I HA 0.618 4.788 4.170 0.000 0.000 0.281 41 I C 0.989 177.117 176.117 0.019 0.000 1.046 41 I CA 1.140 62.468 61.300 0.046 0.000 1.187 41 I CB 0.663 38.748 38.000 0.141 0.000 1.351 41 I HN 0.931 nan 8.210 nan 0.000 0.472 42 G N 5.606 114.388 108.800 -0.030 0.000 2.677 42 G HA2 -0.385 3.575 3.960 0.000 0.000 0.321 42 G HA3 -0.385 3.575 3.960 0.000 0.000 0.321 42 G C 0.488 175.380 174.900 -0.014 0.000 1.181 42 G CA 0.391 45.477 45.100 -0.022 0.000 0.965 42 G HN 0.496 nan 8.290 nan 0.000 0.548 43 Q N 1.403 121.200 119.800 -0.004 0.000 2.233 43 Q HA 0.556 4.896 4.340 0.000 0.000 0.340 43 Q C 0.528 176.523 176.000 -0.009 0.000 0.899 43 Q CA 0.591 56.389 55.803 -0.008 0.000 1.139 43 Q CB 1.036 29.770 28.738 -0.008 0.000 1.273 43 Q HN 0.878 nan 8.270 nan 0.000 0.431 44 G N -0.287 108.510 108.800 -0.006 0.000 2.788 44 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 44 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 44 G C -1.032 173.825 174.900 -0.072 0.000 1.305 44 G CA -0.826 44.259 45.100 -0.024 0.000 1.005 44 G HN 0.121 nan 8.290 nan 0.000 0.496 45 K N 0.627 120.949 120.400 -0.130 0.000 2.489 45 K HA 0.189 4.509 4.320 0.000 0.000 0.278 45 K C -2.051 174.371 176.600 -0.296 0.000 1.000 45 K CA -0.677 55.494 56.287 -0.193 0.000 1.012 45 K CB 0.393 32.764 32.500 -0.214 0.000 0.903 45 K HN 0.109 nan 8.250 nan 0.000 0.485 46 P HA 0.019 nan 4.420 nan 0.000 0.271 46 P C -1.314 175.808 177.300 -0.297 0.000 1.218 46 P CA 0.103 63.105 63.100 -0.163 0.000 0.780 46 P CB 0.320 31.974 31.700 -0.077 0.000 0.901 47 Y N 0.323 120.572 120.300 -0.085 0.000 2.328 47 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 47 Y C 0.245 175.885 175.900 -0.433 0.000 1.008 47 Y CA -0.588 57.355 58.100 -0.262 0.000 1.129 47 Y CB 1.329 39.699 38.460 -0.149 0.000 1.185 47 Y HN 0.007 nan 8.280 nan 0.000 0.476 48 V N 5.542 125.162 119.914 -0.489 0.000 2.444 48 V HA 0.468 4.588 4.120 0.000 0.000 0.294 48 V C -0.815 174.955 176.094 -0.539 0.000 1.022 48 V CA -0.905 61.174 62.300 -0.369 0.000 0.850 48 V CB 0.755 32.480 31.823 -0.163 0.000 0.992 48 V HN 0.525 nan 8.190 nan 0.000 0.426 49 F N 1.446 121.453 119.950 0.095 0.000 2.654 49 F HA 0.477 5.004 4.527 0.000 0.000 0.334 49 F C 1.273 177.094 175.800 0.034 0.000 1.078 49 F CA -1.031 57.005 58.000 0.059 0.000 0.986 49 F CB 0.974 40.009 39.000 0.058 0.000 1.362 49 F HN 0.398 nan 8.300 nan 0.000 0.498 50 D N -0.160 120.375 120.400 0.225 0.000 2.106 50 D HA -0.104 4.536 4.640 0.000 0.000 0.191 50 D C 0.420 176.782 176.300 0.102 0.000 0.997 50 D CA 1.910 55.974 54.000 0.107 0.000 0.834 50 D CB 0.170 41.002 40.800 0.054 0.000 0.956 50 D HN 0.183 nan 8.370 nan 0.000 0.448 51 R N -0.901 119.673 120.500 0.122 0.000 2.668 51 R HA 0.518 4.858 4.340 0.000 0.000 0.272 51 R C -1.819 174.563 176.300 0.137 0.000 1.019 51 R CA -0.647 55.511 56.100 0.098 0.000 0.894 51 R CB 2.648 32.968 30.300 0.034 0.000 1.228 51 R HN -0.185 nan 8.270 nan 0.000 0.460 52 V N 4.726 124.729 119.914 0.148 0.000 2.349 52 V HA 0.344 4.464 4.120 0.000 0.000 0.284 52 V C -0.473 175.656 176.094 0.059 0.000 1.014 52 V CA -0.635 61.779 62.300 0.191 0.000 0.826 52 V CB 1.486 33.533 31.823 0.374 0.000 1.009 52 V HN 0.510 nan 8.190 nan 0.000 0.431 53 L N 8.573 129.812 121.223 0.028 0.000 2.282 53 L HA 0.403 4.743 4.340 0.000 0.000 0.287 53 L C -2.235 174.610 176.870 -0.042 0.000 1.075 53 L CA -1.503 53.319 54.840 -0.029 0.000 0.839 53 L CB 0.540 42.588 42.059 -0.019 0.000 1.219 53 L HN 0.392 nan 8.230 nan 0.000 0.434 54 P HA 0.134 nan 4.420 nan 0.000 0.273 54 P C -1.996 175.283 177.300 -0.036 0.000 1.250 54 P CA -1.335 61.519 63.100 -0.410 0.000 0.793 54 P CB 0.089 31.269 31.700 -0.867 0.000 1.011 55 P HA -0.186 nan 4.420 nan 0.000 0.217 55 P C 1.145 178.487 177.300 0.070 0.000 1.148 55 P CA 1.532 64.729 63.100 0.162 0.000 0.828 55 P CB -0.182 31.669 31.700 0.252 0.000 0.783 56 N N -1.195 117.513 118.700 0.012 0.000 2.463 56 N HA -0.031 4.709 4.740 0.000 0.000 0.181 56 N C -0.274 175.237 175.510 0.002 0.000 1.078 56 N CA 0.457 53.508 53.050 0.001 0.000 0.902 56 N CB -0.532 37.942 38.487 -0.021 0.000 0.970 56 N HN 0.048 nan 8.380 nan 0.000 0.451 57 T N 1.197 115.747 114.554 -0.008 0.000 2.829 57 T HA 0.036 4.386 4.350 0.000 0.000 0.293 57 T C 0.919 175.631 174.700 0.021 0.000 0.970 57 T CA 0.015 62.112 62.100 -0.005 0.000 1.168 57 T CB 0.489 69.346 68.868 -0.018 0.000 0.911 57 T HN 0.289 nan 8.240 nan 0.000 0.535 58 T N 2.026 116.591 114.554 0.019 0.000 2.689 58 T HA 0.084 4.434 4.350 0.000 0.000 0.308 58 T C 1.386 176.095 174.700 0.015 0.000 1.021 58 T CA -0.548 61.569 62.100 0.028 0.000 0.973 58 T CB 0.595 69.475 68.868 0.020 0.000 1.113 58 T HN 0.421 nan 8.240 nan 0.000 0.522 59 Q N -0.237 119.563 119.800 0.000 0.000 2.172 59 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 59 Q C 2.212 178.214 176.000 0.005 0.000 0.964 59 Q CA 1.436 57.214 55.803 -0.042 0.000 0.855 59 Q CB -0.348 28.335 28.738 -0.091 0.000 0.918 59 Q HN 0.917 nan 8.270 nan 0.000 0.444 60 E N 0.977 121.187 120.200 0.018 0.000 2.017 60 E HA -0.212 4.139 4.350 0.000 0.000 0.193 60 E C 2.011 178.663 176.600 0.087 0.000 0.997 60 E CA 1.205 57.639 56.400 0.058 0.000 0.804 60 E CB 0.148 29.867 29.700 0.032 0.000 0.757 60 E HN 0.324 nan 8.360 nan 0.000 0.448 61 Q N -0.159 119.665 119.800 0.040 0.000 2.082 61 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 61 Q C 2.328 178.336 176.000 0.013 0.000 1.002 61 Q CA 2.242 58.056 55.803 0.019 0.000 0.868 61 Q CB -0.298 28.443 28.738 0.005 0.000 0.931 61 Q HN 0.293 nan 8.270 nan 0.000 0.414 62 V N -0.181 119.744 119.914 0.019 0.000 2.720 62 V HA -0.234 3.886 4.120 0.000 0.000 0.256 62 V C 1.813 177.927 176.094 0.034 0.000 1.082 62 V CA 1.623 63.928 62.300 0.008 0.000 1.101 62 V CB -0.871 30.950 31.823 -0.003 0.000 0.693 62 V HN 0.334 nan 8.190 nan 0.000 0.479 63 Y N 2.044 122.314 120.300 -0.050 0.000 2.176 63 Y HA -0.039 4.511 4.550 0.000 0.000 0.291 63 Y C 2.421 178.299 175.900 -0.037 0.000 1.122 63 Y CA 1.557 59.629 58.100 -0.047 0.000 1.128 63 Y CB -0.377 38.055 38.460 -0.047 0.000 1.005 63 Y HN 0.205 nan 8.280 nan 0.000 0.509 64 N N 0.390 118.998 118.700 -0.154 0.000 2.289 64 N HA -0.108 4.632 4.740 0.000 0.000 0.184 64 N C 1.548 176.954 175.510 -0.173 0.000 1.016 64 N CA 1.310 54.243 53.050 -0.196 0.000 0.872 64 N CB -0.345 38.114 38.487 -0.047 0.000 0.973 64 N HN 0.527 nan 8.380 nan 0.000 0.433 65 A N -1.467 121.278 122.820 -0.125 0.000 2.197 65 A HA 0.153 4.473 4.320 0.000 0.000 0.210 65 A C 1.970 179.487 177.584 -0.111 0.000 1.180 65 A CA 0.145 52.124 52.037 -0.096 0.000 0.846 65 A CB 0.097 19.064 19.000 -0.055 0.000 0.884 65 A HN 0.358 nan 8.150 nan 0.000 0.487 66 C N -2.746 116.471 119.300 -0.139 0.000 3.123 66 C HA 0.601 5.061 4.460 0.000 0.000 0.399 66 C C 2.292 177.187 174.990 -0.158 0.000 1.320 66 C CA 0.581 59.527 59.018 -0.121 0.000 1.949 66 C CB 0.515 28.212 27.740 -0.072 0.000 2.692 66 C HN 0.656 nan 8.230 nan 0.000 0.623 67 A N -0.124 122.522 122.820 -0.290 0.000 2.263 67 A HA 0.168 4.488 4.320 0.000 0.000 0.200 67 A C 1.824 179.081 177.584 -0.545 0.000 1.428 67 A CA 0.364 52.209 52.037 -0.321 0.000 1.050 67 A CB -0.325 18.617 19.000 -0.097 0.000 1.226 67 A HN 0.359 nan 8.150 nan 0.000 0.501 68 K N 0.013 119.922 120.400 -0.818 0.000 2.074 68 K HA -0.276 4.044 4.320 0.000 0.000 0.209 68 K C 1.969 178.410 176.600 -0.265 0.000 1.048 68 K CA 2.122 58.047 56.287 -0.604 0.000 0.926 68 K CB -0.047 32.183 32.500 -0.451 0.000 0.713 68 K HN 0.359 nan 8.250 nan 0.000 0.444 69 Q N 0.589 120.263 119.800 -0.210 0.000 2.311 69 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 69 Q C 1.678 177.601 176.000 -0.128 0.000 0.954 69 Q CA 0.949 56.670 55.803 -0.136 0.000 0.885 69 Q CB 0.129 28.794 28.738 -0.122 0.000 0.963 69 Q HN 0.425 nan 8.270 nan 0.000 0.471 70 I N -0.855 119.634 120.570 -0.134 0.000 2.353 70 I HA -0.187 3.983 4.170 0.000 0.000 0.248 70 I C 1.760 177.824 176.117 -0.087 0.000 1.119 70 I CA 0.586 61.829 61.300 -0.094 0.000 1.417 70 I CB -0.298 37.661 38.000 -0.068 0.000 1.078 70 I HN 0.046 nan 8.210 nan 0.000 0.421 71 V N 1.415 121.259 119.914 -0.118 0.000 2.332 71 V HA -0.289 3.831 4.120 0.000 0.000 0.248 71 V C 2.435 178.412 176.094 -0.194 0.000 1.055 71 V CA 1.838 64.036 62.300 -0.170 0.000 1.038 71 V CB -0.819 30.864 31.823 -0.234 0.000 0.651 71 V HN 0.410 nan 8.190 nan 0.000 0.450 72 K N -0.035 120.267 120.400 -0.163 0.000 2.057 72 K HA -0.188 4.132 4.320 0.000 0.000 0.207 72 K C 1.942 178.547 176.600 0.009 0.000 1.049 72 K CA 1.753 58.004 56.287 -0.059 0.000 0.931 72 K CB -0.348 32.156 32.500 0.006 0.000 0.714 72 K HN 0.486 nan 8.250 nan 0.000 0.440 73 D N 0.537 120.930 120.400 -0.011 0.000 2.144 73 D HA -0.111 4.529 4.640 0.000 0.000 0.200 73 D C 2.039 178.461 176.300 0.203 0.000 0.978 73 D CA 0.852 54.887 54.000 0.059 0.000 0.833 73 D CB -0.174 40.551 40.800 -0.125 0.000 0.961 73 D HN -0.062 nan 8.370 nan 0.000 0.470 74 V N 1.346 121.305 119.914 0.076 0.000 2.295 74 V HA -0.196 3.925 4.120 0.000 0.000 0.246 74 V C 2.587 178.718 176.094 0.062 0.000 1.049 74 V CA 1.074 63.410 62.300 0.060 0.000 1.024 74 V CB -0.385 31.427 31.823 -0.017 0.000 0.648 74 V HN 0.200 nan 8.190 nan 0.000 0.447 75 L N -0.367 120.874 121.223 0.030 0.000 2.450 75 L HA -0.148 4.193 4.340 0.000 0.000 0.224 75 L C 2.081 179.057 176.870 0.178 0.000 1.149 75 L CA 1.260 56.149 54.840 0.082 0.000 0.816 75 L CB -0.373 41.676 42.059 -0.018 0.000 0.932 75 L HN 0.447 nan 8.230 nan 0.000 0.449 76 E N -0.937 119.357 120.200 0.157 0.000 2.481 76 E HA 0.114 4.464 4.350 0.000 0.000 0.198 76 E C 1.298 177.903 176.600 0.009 0.000 1.027 76 E CA 0.479 56.964 56.400 0.142 0.000 0.900 76 E CB 0.666 30.508 29.700 0.237 0.000 0.993 76 E HN 0.480 nan 8.360 nan 0.000 0.482 77 G N 0.636 109.429 108.800 -0.012 0.000 2.211 77 G HA2 -0.222 3.739 3.960 0.000 0.000 0.201 77 G HA3 -0.222 3.739 3.960 0.000 0.000 0.201 77 G C -0.233 174.553 174.900 -0.191 0.000 0.997 77 G CA -0.530 44.484 45.100 -0.144 0.000 0.652 77 G HN 0.169 nan 8.290 nan 0.000 0.500 78 Y N 1.042 121.344 120.300 0.004 0.000 2.320 78 Y HA 0.526 5.076 4.550 0.000 0.000 0.324 78 Y C 0.879 176.775 175.900 -0.007 0.000 1.190 78 Y CA -0.561 57.539 58.100 -0.000 0.000 1.215 78 Y CB 0.785 39.244 38.460 -0.002 0.000 1.221 78 Y HN 0.106 nan 8.280 nan 0.000 0.486 79 N N 0.883 119.683 118.700 0.167 0.000 2.414 79 N HA 0.386 5.126 4.740 0.000 0.000 0.256 79 N C -0.306 175.261 175.510 0.094 0.000 1.029 79 N CA -0.471 52.637 53.050 0.096 0.000 0.948 79 N CB 0.782 39.322 38.487 0.089 0.000 1.102 79 N HN 0.826 nan 8.380 nan 0.000 0.496 80 G N 0.831 109.668 108.800 0.061 0.000 2.388 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.330 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.330 80 G C -0.687 174.262 174.900 0.081 0.000 1.142 80 G CA -0.232 44.895 45.100 0.046 0.000 0.908 80 G HN 0.312 nan 8.290 nan 0.000 0.473 81 T N 2.131 116.738 114.554 0.089 0.000 3.050 81 T HA 0.383 4.733 4.350 0.000 0.000 0.310 81 T C -0.306 174.435 174.700 0.069 0.000 0.978 81 T CA -0.151 62.043 62.100 0.156 0.000 1.013 81 T CB 0.564 69.569 68.868 0.228 0.000 1.000 81 T HN 0.383 nan 8.240 nan 0.000 0.447 82 I N 5.174 125.803 120.570 0.099 0.000 2.404 82 I HA 0.696 4.866 4.170 0.000 0.000 0.293 82 I C -0.713 175.506 176.117 0.168 0.000 0.992 82 I CA -1.055 60.271 61.300 0.042 0.000 1.149 82 I CB 1.306 39.334 38.000 0.046 0.000 1.315 82 I HN 0.561 nan 8.210 nan 0.000 0.446 83 F N 4.045 124.023 119.950 0.047 0.000 2.613 83 F HA 0.898 5.426 4.527 0.000 0.000 0.310 83 F C -0.917 174.911 175.800 0.046 0.000 1.085 83 F CA -1.519 56.514 58.000 0.055 0.000 0.945 83 F CB 1.197 40.237 39.000 0.068 0.000 1.298 83 F HN 0.387 nan 8.300 nan 0.000 0.455 84 A N 2.347 125.376 122.820 0.350 0.000 2.288 84 A HA 0.682 5.002 4.320 0.000 0.000 0.320 84 A C -2.187 175.559 177.584 0.270 0.000 1.217 84 A CA -0.621 51.548 52.037 0.220 0.000 0.840 84 A CB 0.425 19.483 19.000 0.097 0.000 1.179 84 A HN 0.945 nan 8.150 nan 0.000 0.504 85 Y N 1.773 122.141 120.300 0.112 0.000 2.391 85 Y HA 0.643 5.193 4.550 0.000 0.000 0.341 85 Y C 0.227 176.116 175.900 -0.019 0.000 0.965 85 Y CA 0.179 58.320 58.100 0.069 0.000 1.067 85 Y CB 1.776 40.323 38.460 0.145 0.000 1.199 85 Y HN 1.153 nan 8.280 nan 0.000 0.450 86 G N 4.449 113.071 108.800 -0.297 0.000 2.340 86 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 86 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 86 G C -2.086 172.654 174.900 -0.267 0.000 1.291 86 G CA -0.972 44.022 45.100 -0.177 0.000 0.841 86 G HN 0.797 nan 8.290 nan 0.000 0.500 87 Q N -0.299 119.407 119.800 -0.156 0.000 2.214 87 Q HA 0.622 4.962 4.340 0.000 0.000 0.251 87 Q C -0.393 175.538 176.000 -0.114 0.000 0.936 87 Q CA -0.408 55.313 55.803 -0.137 0.000 0.894 87 Q CB 1.228 29.914 28.738 -0.085 0.000 1.252 87 Q HN 0.376 nan 8.270 nan 0.000 0.448 88 T N 2.398 116.887 114.554 -0.108 0.000 2.891 88 T HA -0.023 4.327 4.350 0.000 0.000 0.296 88 T C 0.530 175.193 174.700 -0.061 0.000 1.025 88 T CA 1.002 63.049 62.100 -0.089 0.000 1.149 88 T CB 0.126 68.946 68.868 -0.080 0.000 1.007 88 T HN 0.865 nan 8.240 nan 0.000 0.528 89 S N 0.601 116.271 115.700 -0.051 0.000 2.765 89 S HA -0.247 4.224 4.470 0.000 0.000 0.266 89 S C 1.824 176.410 174.600 -0.023 0.000 1.302 89 S CA 1.248 59.429 58.200 -0.032 0.000 1.274 89 S CB -1.712 61.473 63.200 -0.025 0.000 1.559 89 S HN 1.042 nan 8.310 nan 0.000 0.658 90 S N 0.485 116.164 115.700 -0.034 0.000 2.357 90 S HA 0.329 4.799 4.470 0.000 0.000 0.221 90 S C 1.679 176.272 174.600 -0.012 0.000 1.031 90 S CA 1.745 59.926 58.200 -0.030 0.000 0.982 90 S CB 0.048 63.211 63.200 -0.061 0.000 0.853 90 S HN 1.843 nan 8.310 nan 0.000 0.458 91 G N 0.295 109.091 108.800 -0.007 0.000 3.658 91 G HA2 -0.029 3.931 3.960 0.000 0.000 0.220 91 G HA3 -0.029 3.931 3.960 0.000 0.000 0.220 91 G C 0.788 175.711 174.900 0.037 0.000 0.917 91 G CA 0.156 45.277 45.100 0.035 0.000 0.865 91 G HN 0.395 nan 8.290 nan 0.000 0.652 92 K N 0.465 120.865 120.400 0.001 0.000 2.052 92 K HA -0.153 4.167 4.320 0.000 0.000 0.215 92 K C 2.330 178.938 176.600 0.012 0.000 1.053 92 K CA 2.098 58.386 56.287 0.002 0.000 0.934 92 K CB -0.457 32.028 32.500 -0.025 0.000 0.717 92 K HN 0.267 nan 8.250 nan 0.000 0.450 93 T N 0.074 114.636 114.554 0.014 0.000 2.857 93 T HA -0.148 4.203 4.350 0.000 0.000 0.266 93 T C 1.702 176.434 174.700 0.052 0.000 1.048 93 T CA 0.943 63.054 62.100 0.018 0.000 1.139 93 T CB -0.291 68.580 68.868 0.006 0.000 0.874 93 T HN 0.383 nan 8.240 nan 0.000 0.455 94 H N 0.661 119.720 119.070 -0.018 0.000 2.421 94 H HA -0.080 4.476 4.556 0.000 0.000 0.298 94 H C 1.919 177.240 175.328 -0.011 0.000 1.087 94 H CA 1.446 57.487 56.048 -0.012 0.000 1.330 94 H CB 0.150 29.909 29.762 -0.005 0.000 1.388 94 H HN 0.255 nan 8.280 nan 0.000 0.526 95 T N 1.642 116.153 114.554 -0.071 0.000 2.542 95 T HA -0.157 4.193 4.350 0.000 0.000 0.257 95 T C 2.282 176.926 174.700 -0.094 0.000 1.111 95 T CA 1.405 63.442 62.100 -0.105 0.000 1.203 95 T CB -0.239 68.612 68.868 -0.027 0.000 0.866 95 T HN 0.219 nan 8.240 nan 0.000 0.399 96 M N 1.511 121.087 119.600 -0.040 0.000 2.089 96 M HA -0.147 4.333 4.480 0.000 0.000 0.257 96 M C 2.085 178.339 176.300 -0.076 0.000 1.071 96 M CA 1.920 57.201 55.300 -0.032 0.000 1.096 96 M CB -1.129 31.470 32.600 -0.001 0.000 1.330 96 M HN 0.535 nan 8.290 nan 0.000 0.403 97 E N -1.444 118.709 120.200 -0.079 0.000 2.306 97 E HA 0.400 4.750 4.350 0.000 0.000 0.201 97 E C 1.335 177.878 176.600 -0.094 0.000 0.874 97 E CA 0.347 56.688 56.400 -0.099 0.000 0.972 97 E CB -0.181 29.473 29.700 -0.077 0.000 0.957 97 E HN 0.411 nan 8.360 nan 0.000 0.492 98 G N 2.155 110.917 108.800 -0.063 0.000 2.601 98 G HA2 -0.361 3.599 3.960 0.000 0.000 0.261 98 G HA3 -0.361 3.599 3.960 0.000 0.000 0.261 98 G C -0.284 174.642 174.900 0.043 0.000 1.289 98 G CA 0.174 45.262 45.100 -0.020 0.000 0.920 98 G HN 0.149 nan 8.290 nan 0.000 0.571 99 K N 0.594 121.029 120.400 0.057 0.000 2.278 99 K HA 0.467 4.787 4.320 0.000 0.000 0.237 99 K C 1.828 178.440 176.600 0.020 0.000 1.229 99 K CA -0.095 56.225 56.287 0.055 0.000 1.155 99 K CB -0.452 32.089 32.500 0.067 0.000 1.590 99 K HN 0.472 nan 8.250 nan 0.000 0.290 100 L N 0.633 121.850 121.223 -0.010 0.000 2.285 100 L HA -0.324 4.016 4.340 0.000 0.000 0.224 100 L C 0.999 177.736 176.870 -0.221 0.000 1.096 100 L CA 1.827 56.602 54.840 -0.108 0.000 0.820 100 L CB -0.528 41.485 42.059 -0.076 0.000 0.899 100 L HN 0.667 nan 8.230 nan 0.000 0.448 101 H N -3.239 115.829 119.070 -0.003 0.000 2.674 101 H HA 0.213 4.769 4.556 0.000 0.000 0.274 101 H C -0.424 174.905 175.328 0.002 0.000 1.121 101 H CA -0.507 55.545 56.048 0.007 0.000 1.132 101 H CB 0.244 30.013 29.762 0.011 0.000 1.606 101 H HN 0.128 nan 8.280 nan 0.000 0.558 102 D N 1.124 121.560 120.400 0.059 0.000 2.274 102 D HA 0.095 4.735 4.640 0.000 0.000 0.239 102 D C -1.483 174.810 176.300 -0.012 0.000 1.104 102 D CA -2.578 51.442 54.000 0.033 0.000 0.840 102 D CB 1.822 42.643 40.800 0.035 0.000 1.100 102 D HN -0.013 nan 8.370 nan 0.000 0.477 103 P HA -0.230 nan 4.420 nan 0.000 0.215 103 P C 1.237 178.505 177.300 -0.053 0.000 1.157 103 P CA 1.290 64.354 63.100 -0.059 0.000 0.874 103 P CB 0.238 31.908 31.700 -0.050 0.000 0.790 104 Q N -0.077 119.709 119.800 -0.024 0.000 2.016 104 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 104 Q C 1.655 177.650 176.000 -0.008 0.000 0.978 104 Q CA 1.299 57.094 55.803 -0.013 0.000 0.833 104 Q CB -0.417 28.323 28.738 0.004 0.000 0.895 104 Q HN 0.209 nan 8.270 nan 0.000 0.427 105 L N 2.131 123.359 121.223 0.008 0.000 2.741 105 L HA 0.273 4.613 4.340 0.000 0.000 0.237 105 L C 0.670 177.527 176.870 -0.022 0.000 1.178 105 L CA -0.620 54.237 54.840 0.028 0.000 0.973 105 L CB 0.163 42.283 42.059 0.103 0.000 1.255 105 L HN 0.384 nan 8.230 nan 0.000 0.498 106 M N -1.016 118.545 119.600 -0.065 0.000 2.226 106 M HA 0.514 4.994 4.480 0.000 0.000 0.324 106 M C 0.362 176.571 176.300 -0.152 0.000 1.112 106 M CA 0.315 55.551 55.300 -0.107 0.000 1.176 106 M CB 0.613 33.137 32.600 -0.127 0.000 1.430 106 M HN 0.011 nan 8.290 nan 0.000 0.462 107 G N 1.064 109.763 108.800 -0.170 0.000 2.887 107 G HA2 0.524 4.484 3.960 0.000 0.000 0.277 107 G HA3 0.524 4.484 3.960 0.000 0.000 0.277 107 G C 0.418 175.221 174.900 -0.162 0.000 1.346 107 G CA -1.041 43.953 45.100 -0.177 0.000 1.058 107 G HN 0.869 nan 8.290 nan 0.000 0.535 108 I N 0.340 120.857 120.570 -0.089 0.000 2.094 108 I HA -0.298 3.872 4.170 0.000 0.000 0.236 108 I C 2.711 178.771 176.117 -0.096 0.000 1.016 108 I CA 1.463 62.748 61.300 -0.023 0.000 1.294 108 I CB -0.245 37.801 38.000 0.078 0.000 1.006 108 I HN 0.372 nan 8.210 nan 0.000 0.397 109 I N 0.210 120.723 120.570 -0.095 0.000 2.074 109 I HA -0.266 3.904 4.170 0.000 0.000 0.238 109 I C -0.109 175.902 176.117 -0.177 0.000 1.037 109 I CA 2.294 63.510 61.300 -0.140 0.000 1.301 109 I CB -3.290 34.530 38.000 -0.300 0.000 1.016 109 I HN 0.203 nan 8.210 nan 0.000 0.400 110 P HA -0.166 nan 4.420 nan 0.000 0.216 110 P C 1.807 179.035 177.300 -0.120 0.000 1.154 110 P CA 1.756 64.749 63.100 -0.178 0.000 0.865 110 P CB -0.237 31.352 31.700 -0.186 0.000 0.789 111 R N -0.762 119.578 120.500 -0.266 0.000 2.075 111 R HA 0.010 4.350 4.340 0.000 0.000 0.232 111 R C 2.417 178.474 176.300 -0.406 0.000 1.126 111 R CA 1.128 56.935 56.100 -0.488 0.000 0.963 111 R CB -1.010 28.633 30.300 -1.096 0.000 0.858 111 R HN 0.272 nan 8.270 nan 0.000 0.435 112 I N 0.891 121.302 120.570 -0.265 0.000 2.567 112 I HA -0.212 3.958 4.170 0.000 0.000 0.257 112 I C 2.472 178.566 176.117 -0.040 0.000 1.184 112 I CA 0.798 62.074 61.300 -0.041 0.000 1.451 112 I CB -0.283 37.755 38.000 0.062 0.000 1.089 112 I HN 0.159 nan 8.210 nan 0.000 0.441 113 A N 0.081 122.876 122.820 -0.042 0.000 1.930 113 A HA -0.223 4.097 4.320 0.000 0.000 0.217 113 A C 1.996 179.551 177.584 -0.049 0.000 1.175 113 A CA 1.614 53.636 52.037 -0.025 0.000 0.627 113 A CB -0.717 18.226 19.000 -0.096 0.000 0.815 113 A HN 0.408 nan 8.150 nan 0.000 0.443 114 H N -1.159 117.881 119.070 -0.051 0.000 2.415 114 H HA 0.005 4.561 4.556 0.000 0.000 0.297 114 H C 1.706 177.013 175.328 -0.034 0.000 1.048 114 H CA 1.114 57.141 56.048 -0.035 0.000 1.365 114 H CB 0.086 29.804 29.762 -0.072 0.000 1.421 114 H HN 0.364 nan 8.280 nan 0.000 0.533 115 D N 0.519 120.963 120.400 0.074 0.000 2.087 115 D HA -0.146 4.494 4.640 0.000 0.000 0.192 115 D C 2.184 178.446 176.300 -0.064 0.000 0.993 115 D CA 1.073 55.120 54.000 0.078 0.000 0.828 115 D CB -0.291 40.558 40.800 0.081 0.000 0.968 115 D HN 0.269 nan 8.370 nan 0.000 0.448 116 I N -0.067 120.361 120.570 -0.236 0.000 2.113 116 I HA -0.335 3.835 4.170 0.000 0.000 0.242 116 I C 2.157 177.926 176.117 -0.581 0.000 1.057 116 I CA 1.254 62.272 61.300 -0.470 0.000 1.314 116 I CB -0.493 37.153 38.000 -0.589 0.000 1.022 116 I HN -0.033 nan 8.210 nan 0.000 0.408 117 F N 0.692 120.459 119.950 -0.305 0.000 2.456 117 F HA -0.106 4.421 4.527 0.000 0.000 0.298 117 F C 2.063 177.444 175.800 -0.698 0.000 1.104 117 F CA 0.956 58.602 58.000 -0.590 0.000 1.435 117 F CB -0.536 38.049 39.000 -0.691 0.000 1.078 117 F HN 0.057 nan 8.300 nan 0.000 0.546 118 D N -1.027 119.267 120.400 -0.178 0.000 2.123 118 D HA -0.130 4.510 4.640 0.000 0.000 0.200 118 D C 2.056 178.347 176.300 -0.015 0.000 0.976 118 D CA 1.392 55.355 54.000 -0.062 0.000 0.831 118 D CB -0.322 40.515 40.800 0.062 0.000 0.974 118 D HN 0.215 nan 8.370 nan 0.000 0.469 119 H N 0.292 119.273 119.070 -0.149 0.000 2.270 119 H HA -0.004 4.552 4.556 0.000 0.000 0.299 119 H C 2.250 177.493 175.328 -0.143 0.000 1.077 119 H CA 0.961 56.931 56.048 -0.130 0.000 1.294 119 H CB -0.481 29.180 29.762 -0.169 0.000 1.371 119 H HN 0.091 nan 8.280 nan 0.000 0.491 120 I N -0.130 120.346 120.570 -0.157 0.000 2.091 120 I HA -0.380 3.790 4.170 0.000 0.000 0.239 120 I C 1.928 178.131 176.117 0.143 0.000 1.061 120 I CA 1.430 62.594 61.300 -0.227 0.000 1.317 120 I CB -0.423 37.305 38.000 -0.454 0.000 1.031 120 I HN 0.286 nan 8.210 nan 0.000 0.401 121 Y N 1.194 121.524 120.300 0.051 0.000 2.283 121 Y HA -0.265 4.285 4.550 0.000 0.000 0.285 121 Y C 3.006 178.939 175.900 0.055 0.000 1.176 121 Y CA 1.364 59.510 58.100 0.076 0.000 1.229 121 Y CB -1.519 36.992 38.460 0.085 0.000 0.975 121 Y HN 0.394 nan 8.280 nan 0.000 0.537 122 S N -1.342 114.470 115.700 0.186 0.000 2.446 122 S HA 0.005 4.475 4.470 0.000 0.000 0.225 122 S C 1.116 175.775 174.600 0.098 0.000 1.016 122 S CA -0.089 58.174 58.200 0.105 0.000 0.943 122 S CB -0.245 62.977 63.200 0.037 0.000 0.786 122 S HN 0.049 nan 8.310 nan 0.000 0.508 123 M N 2.694 122.371 119.600 0.129 0.000 2.206 123 M HA 0.156 4.637 4.480 0.000 0.000 0.288 123 M C 0.473 176.853 176.300 0.133 0.000 1.126 123 M CA 0.354 55.747 55.300 0.156 0.000 1.152 123 M CB -0.486 32.284 32.600 0.283 0.000 1.383 123 M HN 0.300 nan 8.290 nan 0.000 0.437 124 D N 1.099 121.569 120.400 0.115 0.000 2.345 124 D HA 0.012 4.652 4.640 0.000 0.000 0.247 124 D C 0.874 177.223 176.300 0.083 0.000 1.108 124 D CA -0.014 54.033 54.000 0.079 0.000 0.894 124 D CB 0.960 41.794 40.800 0.056 0.000 1.203 124 D HN 0.659 nan 8.370 nan 0.000 0.430 125 E N 2.177 122.413 120.200 0.060 0.000 2.331 125 E HA -0.287 4.063 4.350 0.000 0.000 0.199 125 E C 1.116 177.735 176.600 0.032 0.000 1.008 125 E CA 1.136 57.566 56.400 0.051 0.000 0.843 125 E CB -0.251 29.467 29.700 0.031 0.000 0.761 125 E HN 0.424 nan 8.360 nan 0.000 0.507 126 N N 0.492 119.206 118.700 0.022 0.000 2.521 126 N HA -0.025 4.715 4.740 0.000 0.000 0.188 126 N C -0.177 175.316 175.510 -0.027 0.000 1.146 126 N CA 0.158 53.208 53.050 -0.001 0.000 0.893 126 N CB 0.093 38.580 38.487 0.000 0.000 0.975 126 N HN 0.152 nan 8.380 nan 0.000 0.451 127 L N 1.154 122.366 121.223 -0.018 0.000 2.265 127 L HA 0.346 4.686 4.340 0.000 0.000 0.289 127 L C -0.309 176.467 176.870 -0.155 0.000 1.033 127 L CA -0.405 54.361 54.840 -0.122 0.000 0.814 127 L CB 1.357 43.388 42.059 -0.047 0.000 1.203 127 L HN 0.195 nan 8.230 nan 0.000 0.423 128 E N 3.914 123.949 120.200 -0.275 0.000 2.101 128 E HA 0.333 4.684 4.350 0.000 0.000 0.260 128 E C -1.184 175.214 176.600 -0.337 0.000 0.897 128 E CA -0.472 55.808 56.400 -0.201 0.000 0.744 128 E CB 1.033 30.680 29.700 -0.088 0.000 1.140 128 E HN 0.273 nan 8.360 nan 0.000 0.419 129 F N 1.095 120.979 119.950 -0.110 0.000 2.379 129 F HA 0.297 4.824 4.527 0.000 0.000 0.332 129 F C 0.332 175.960 175.800 -0.287 0.000 1.096 129 F CA -0.441 57.505 58.000 -0.089 0.000 1.105 129 F CB 0.935 39.923 39.000 -0.020 0.000 1.189 129 F HN 0.395 nan 8.300 nan 0.000 0.515 130 H N 2.690 121.938 119.070 0.296 0.000 2.953 130 H HA 0.431 4.987 4.556 0.000 0.000 0.290 130 H C -1.088 174.429 175.328 0.315 0.000 1.113 130 H CA -0.416 55.810 56.048 0.297 0.000 1.454 130 H CB 0.707 30.615 29.762 0.244 0.000 1.525 130 H HN 0.344 nan 8.280 nan 0.000 0.505 131 I N 3.430 124.236 120.570 0.392 0.000 2.315 131 I HA 0.174 4.344 4.170 0.000 0.000 0.291 131 I C -0.033 176.214 176.117 0.218 0.000 1.006 131 I CA -0.251 61.195 61.300 0.243 0.000 1.265 131 I CB 0.800 38.903 38.000 0.171 0.000 1.387 131 I HN 0.430 nan 8.210 nan 0.000 0.475 132 K N 7.408 127.809 120.400 0.002 0.000 2.502 132 K HA 0.664 4.984 4.320 0.000 0.000 0.254 132 K C -1.081 175.391 176.600 -0.212 0.000 0.947 132 K CA -0.714 55.425 56.287 -0.246 0.000 0.834 132 K CB 1.668 33.760 32.500 -0.681 0.000 1.112 132 K HN 0.441 nan 8.250 nan 0.000 0.427 133 V N 0.248 120.058 119.914 -0.173 0.000 2.863 133 V HA 0.655 4.775 4.120 0.000 0.000 0.307 133 V C -0.288 175.715 176.094 -0.151 0.000 1.061 133 V CA -0.504 61.656 62.300 -0.234 0.000 1.024 133 V CB 1.392 33.111 31.823 -0.175 0.000 1.049 133 V HN 0.788 nan 8.190 nan 0.000 0.471 134 S N 1.115 116.708 115.700 -0.179 0.000 2.588 134 S HA 0.736 5.206 4.470 0.000 0.000 0.275 134 S C -1.642 173.078 174.600 0.201 0.000 1.130 134 S CA -0.333 57.907 58.200 0.068 0.000 0.855 134 S CB 1.747 65.044 63.200 0.161 0.000 1.116 134 S HN 0.857 nan 8.310 nan 0.000 0.472 135 Y N 3.159 123.585 120.300 0.210 0.000 2.379 135 Y HA 0.440 4.990 4.550 0.000 0.000 0.342 135 Y C -1.728 174.299 175.900 0.212 0.000 1.126 135 Y CA -2.104 56.115 58.100 0.198 0.000 1.310 135 Y CB 0.104 38.719 38.460 0.258 0.000 1.115 135 Y HN 0.682 nan 8.280 nan 0.000 0.505 136 F N 1.614 121.725 119.950 0.268 0.000 2.594 136 F HA 0.909 5.436 4.527 0.000 0.000 0.335 136 F C -0.585 175.248 175.800 0.054 0.000 1.058 136 F CA -1.308 56.746 58.000 0.090 0.000 0.981 136 F CB 1.505 40.562 39.000 0.094 0.000 1.289 136 F HN 0.296 nan 8.300 nan 0.000 0.490 137 E N 0.811 121.134 120.200 0.206 0.000 2.312 137 E HA 0.720 5.070 4.350 0.000 0.000 0.267 137 E C -1.708 175.024 176.600 0.220 0.000 0.894 137 E CA -0.960 55.510 56.400 0.116 0.000 0.773 137 E CB 2.799 32.512 29.700 0.020 0.000 1.241 137 E HN 0.720 nan 8.360 nan 0.000 0.432 138 I N 2.459 123.150 120.570 0.201 0.000 2.418 138 I HA 0.324 4.494 4.170 0.000 0.000 0.287 138 I C -1.543 174.746 176.117 0.286 0.000 1.008 138 I CA -1.090 60.334 61.300 0.206 0.000 1.104 138 I CB 1.323 39.390 38.000 0.112 0.000 1.264 138 I HN 0.554 nan 8.210 nan 0.000 0.438 139 Y N 6.991 127.347 120.300 0.093 0.000 2.391 139 Y HA 0.503 5.053 4.550 0.000 0.000 0.341 139 Y C 0.044 175.983 175.900 0.064 0.000 0.965 139 Y CA -1.824 56.329 58.100 0.087 0.000 1.067 139 Y CB 1.347 39.881 38.460 0.124 0.000 1.199 139 Y HN 0.466 nan 8.280 nan 0.000 0.450 140 L N 5.713 126.716 121.223 -0.367 0.000 3.965 140 L HA -0.304 4.036 4.340 0.000 0.000 0.499 140 L C 0.219 176.991 176.870 -0.164 0.000 1.194 140 L CA 1.135 55.748 54.840 -0.378 0.000 0.707 140 L CB -1.587 40.082 42.059 -0.650 0.000 1.414 140 L HN 0.808 nan 8.230 nan 0.000 0.802 141 D N -0.725 119.636 120.400 -0.065 0.000 2.811 141 D HA -0.180 4.460 4.640 0.000 0.000 0.231 141 D C 0.010 176.291 176.300 -0.032 0.000 1.157 141 D CA 1.576 55.550 54.000 -0.044 0.000 0.716 141 D CB 0.070 40.838 40.800 -0.054 0.000 1.077 141 D HN 0.464 nan 8.370 nan 0.000 0.428 142 K N 0.293 120.693 120.400 -0.001 0.000 2.397 142 K HA 0.512 4.832 4.320 0.000 0.000 0.253 142 K C 0.017 176.657 176.600 0.066 0.000 0.932 142 K CA -0.749 55.550 56.287 0.018 0.000 0.795 142 K CB 1.352 33.860 32.500 0.014 0.000 1.159 142 K HN 0.134 nan 8.250 nan 0.000 0.424 143 I N 2.388 122.980 120.570 0.038 0.000 2.315 143 I HA 0.328 4.498 4.170 0.000 0.000 0.291 143 I C 0.511 176.673 176.117 0.075 0.000 1.006 143 I CA -0.538 60.802 61.300 0.067 0.000 1.265 143 I CB 0.864 38.842 38.000 -0.038 0.000 1.387 143 I HN 0.274 nan 8.210 nan 0.000 0.475 144 R N 5.365 125.947 120.500 0.137 0.000 2.337 144 R HA 0.211 4.551 4.340 0.000 0.000 0.319 144 R C -0.694 175.689 176.300 0.137 0.000 0.954 144 R CA -0.712 55.455 56.100 0.111 0.000 0.840 144 R CB 0.920 31.284 30.300 0.107 0.000 1.164 144 R HN 0.571 nan 8.270 nan 0.000 0.472 145 D N 4.754 125.222 120.400 0.113 0.000 2.472 145 D HA -0.068 4.572 4.640 0.000 0.000 0.248 145 D C 0.840 177.191 176.300 0.086 0.000 1.174 145 D CA 0.216 54.300 54.000 0.140 0.000 0.883 145 D CB 0.932 41.789 40.800 0.094 0.000 1.149 145 D HN 0.660 nan 8.370 nan 0.000 0.488 146 L N 3.564 124.818 121.223 0.052 0.000 2.418 146 L HA -0.018 4.322 4.340 0.000 0.000 0.218 146 L C 1.893 178.774 176.870 0.018 0.000 1.125 146 L CA 0.297 55.105 54.840 -0.054 0.000 0.835 146 L CB 0.042 41.899 42.059 -0.336 0.000 0.953 146 L HN 0.508 nan 8.230 nan 0.000 0.454 147 L N -1.142 120.133 121.223 0.087 0.000 2.585 147 L HA 0.124 4.464 4.340 0.000 0.000 0.226 147 L C 0.032 176.949 176.870 0.078 0.000 1.113 147 L CA 0.279 55.183 54.840 0.106 0.000 0.876 147 L CB 0.348 42.497 42.059 0.150 0.000 1.072 147 L HN 0.078 nan 8.230 nan 0.000 0.468 148 D N -0.562 119.877 120.400 0.065 0.000 2.527 148 D HA 0.085 4.725 4.640 0.000 0.000 0.242 148 D C 0.903 177.227 176.300 0.040 0.000 1.285 148 D CA -0.053 53.977 54.000 0.049 0.000 0.886 148 D CB 1.047 41.874 40.800 0.047 0.000 1.402 148 D HN -0.094 nan 8.370 nan 0.000 0.528 149 V N 0.731 120.665 119.914 0.034 0.000 2.982 149 V HA -0.132 3.988 4.120 0.000 0.000 0.265 149 V C 1.695 177.804 176.094 0.024 0.000 1.122 149 V CA 1.659 63.975 62.300 0.027 0.000 1.143 149 V CB -0.899 30.936 31.823 0.020 0.000 0.726 149 V HN 0.360 nan 8.190 nan 0.000 0.507 150 S N -0.503 115.211 115.700 0.023 0.000 2.489 150 S HA 0.096 4.566 4.470 0.000 0.000 0.228 150 S C 0.772 175.383 174.600 0.017 0.000 0.995 150 S CA 0.321 58.532 58.200 0.018 0.000 0.934 150 S CB -0.244 62.966 63.200 0.017 0.000 0.771 150 S HN 0.652 nan 8.310 nan 0.000 0.522 151 K N 2.491 122.903 120.400 0.020 0.000 2.267 151 K HA 0.317 4.637 4.320 0.000 0.000 0.282 151 K C 0.739 177.351 176.600 0.021 0.000 1.078 151 K CA 0.030 56.326 56.287 0.015 0.000 0.903 151 K CB 0.955 33.463 32.500 0.013 0.000 1.111 151 K HN 0.268 nan 8.250 nan 0.000 0.475 152 T N -1.462 113.102 114.554 0.016 0.000 3.087 152 T HA 0.127 4.478 4.350 0.000 0.000 0.283 152 T C 0.293 175.004 174.700 0.019 0.000 0.956 152 T CA -0.361 61.755 62.100 0.027 0.000 0.894 152 T CB 0.038 68.924 68.868 0.030 0.000 1.160 152 T HN 0.327 nan 8.240 nan 0.000 0.532 153 N N 0.892 119.593 118.700 0.001 0.000 2.622 153 N HA 0.352 5.092 4.740 0.000 0.000 0.304 153 N C -0.994 174.499 175.510 -0.028 0.000 1.844 153 N CA -0.472 52.572 53.050 -0.010 0.000 0.886 153 N CB -0.127 38.355 38.487 -0.009 0.000 1.366 153 N HN 0.203 nan 8.380 nan 0.000 0.491 154 L N 1.028 122.225 121.223 -0.044 0.000 2.514 154 L HA 0.332 4.672 4.340 0.000 0.000 0.280 154 L C 0.958 177.772 176.870 -0.093 0.000 1.223 154 L CA 0.321 55.111 54.840 -0.084 0.000 0.864 154 L CB 0.381 42.364 42.059 -0.128 0.000 1.118 154 L HN 0.290 nan 8.230 nan 0.000 0.494 155 A N 3.093 125.859 122.820 -0.091 0.000 2.281 155 A HA 0.789 5.109 4.320 0.000 0.000 0.329 155 A C -0.884 176.634 177.584 -0.110 0.000 1.122 155 A CA -0.623 51.384 52.037 -0.051 0.000 0.850 155 A CB 1.184 20.226 19.000 0.071 0.000 1.207 155 A HN 0.404 nan 8.150 nan 0.000 0.495 156 V N 2.075 121.936 119.914 -0.089 0.000 2.347 156 V HA 0.403 4.523 4.120 0.000 0.000 0.280 156 V C -0.232 175.812 176.094 -0.083 0.000 1.021 156 V CA -0.383 61.821 62.300 -0.160 0.000 0.847 156 V CB 0.400 32.147 31.823 -0.126 0.000 0.990 156 V HN 0.966 nan 8.190 nan 0.000 0.444 157 H N 1.905 120.718 119.070 -0.428 0.000 2.994 157 H HA 0.665 5.221 4.556 0.000 0.000 0.276 157 H C -0.357 174.940 175.328 -0.052 0.000 1.575 157 H CA -0.972 54.938 56.048 -0.230 0.000 1.583 157 H CB 0.959 30.597 29.762 -0.206 0.000 1.735 157 H HN 0.640 nan 8.280 nan 0.000 0.901 158 E N 1.106 121.464 120.200 0.264 0.000 2.224 158 E HA 0.173 4.523 4.350 0.000 0.000 0.265 158 E C -0.804 175.997 176.600 0.335 0.000 0.878 158 E CA -0.879 55.694 56.400 0.288 0.000 0.759 158 E CB 1.755 31.533 29.700 0.131 0.000 1.164 158 E HN 0.577 nan 8.360 nan 0.000 0.414 159 D N 2.502 123.062 120.400 0.266 0.000 2.356 159 D HA -0.014 4.626 4.640 0.000 0.000 0.258 159 D C 0.878 177.197 176.300 0.032 0.000 1.279 159 D CA -0.142 53.881 54.000 0.037 0.000 1.016 159 D CB 0.707 41.376 40.800 -0.218 0.000 1.107 159 D HN 0.226 nan 8.370 nan 0.000 0.544 160 K N -0.592 119.795 120.400 -0.021 0.000 2.049 160 K HA -0.242 4.078 4.320 0.000 0.000 0.219 160 K C 0.610 177.212 176.600 0.004 0.000 1.056 160 K CA 2.191 58.473 56.287 -0.008 0.000 0.946 160 K CB -0.659 31.823 32.500 -0.030 0.000 0.723 160 K HN 0.606 nan 8.250 nan 0.000 0.453 161 N N 0.380 119.079 118.700 -0.002 0.000 3.170 161 N HA 0.138 4.878 4.740 0.000 0.000 0.305 161 N C -0.689 174.836 175.510 0.025 0.000 1.499 161 N CA -0.239 52.816 53.050 0.009 0.000 1.110 161 N CB 0.846 39.334 38.487 0.001 0.000 1.390 161 N HN 0.069 nan 8.380 nan 0.000 0.508 162 R N -0.965 119.559 120.500 0.039 0.000 3.610 162 R HA -0.153 4.187 4.340 0.000 0.000 0.274 162 R C -1.219 175.122 176.300 0.068 0.000 1.123 162 R CA 0.696 56.827 56.100 0.052 0.000 0.747 162 R CB -1.627 28.695 30.300 0.037 0.000 1.149 162 R HN 0.322 nan 8.270 nan 0.000 0.471 163 V N 1.457 121.420 119.914 0.082 0.000 2.328 163 V HA 0.286 4.406 4.120 0.000 0.000 0.278 163 V C -1.772 174.431 176.094 0.182 0.000 1.021 163 V CA -1.786 60.576 62.300 0.104 0.000 0.838 163 V CB 1.519 33.387 31.823 0.074 0.000 0.999 163 V HN 0.040 nan 8.190 nan 0.000 0.447 164 P HA 0.043 nan 4.420 nan 0.000 0.266 164 P C -1.114 176.370 177.300 0.306 0.000 1.180 164 P CA 0.631 63.841 63.100 0.183 0.000 0.765 164 P CB 0.021 31.780 31.700 0.099 0.000 0.806 165 Y N -0.881 119.454 120.300 0.058 0.000 2.583 165 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 165 Y C -1.733 174.165 175.900 -0.003 0.000 1.185 165 Y CA -1.427 56.710 58.100 0.062 0.000 1.107 165 Y CB 0.201 38.702 38.460 0.067 0.000 1.344 165 Y HN 0.028 nan 8.280 nan 0.000 0.463 166 V N 4.621 124.435 119.914 -0.168 0.000 2.415 166 V HA 0.179 4.299 4.120 0.000 0.000 0.267 166 V C 0.342 176.197 176.094 -0.397 0.000 1.042 166 V CA -0.117 61.950 62.300 -0.387 0.000 1.000 166 V CB 0.421 31.863 31.823 -0.635 0.000 1.015 166 V HN 0.753 nan 8.190 nan 0.000 0.478 167 K N 3.967 124.039 120.400 -0.546 0.000 2.154 167 K HA 0.537 4.857 4.320 0.000 0.000 0.264 167 K C 1.213 177.683 176.600 -0.216 0.000 1.008 167 K CA 0.525 56.558 56.287 -0.422 0.000 0.937 167 K CB 0.908 33.040 32.500 -0.613 0.000 1.002 167 K HN 0.827 nan 8.250 nan 0.000 0.469 168 G N 1.619 110.352 108.800 -0.112 0.000 2.196 168 G HA2 -0.342 3.618 3.960 0.000 0.000 0.268 168 G HA3 -0.342 3.618 3.960 0.000 0.000 0.268 168 G C 0.491 175.363 174.900 -0.046 0.000 0.975 168 G CA 0.424 45.480 45.100 -0.072 0.000 0.648 168 G HN 0.748 nan 8.290 nan 0.000 0.538 169 C N 0.473 119.743 119.300 -0.051 0.000 2.705 169 C HA 0.619 5.079 4.460 0.000 0.000 0.348 169 C C 1.495 176.506 174.990 0.034 0.000 1.386 169 C CA 0.789 59.800 59.018 -0.010 0.000 2.361 169 C CB 0.159 27.880 27.740 -0.030 0.000 2.486 169 C HN 0.535 nan 8.230 nan 0.000 0.728 170 T N 2.957 117.554 114.554 0.071 0.000 2.806 170 T HA 0.297 4.647 4.350 0.000 0.000 0.290 170 T C -0.664 174.064 174.700 0.047 0.000 0.966 170 T CA 0.114 62.251 62.100 0.062 0.000 1.060 170 T CB 0.479 69.395 68.868 0.081 0.000 0.927 170 T HN 0.682 nan 8.240 nan 0.000 0.485 171 E N 2.686 122.881 120.200 -0.008 0.000 2.145 171 E HA 0.301 4.651 4.350 0.000 0.000 0.262 171 E C -0.336 176.176 176.600 -0.147 0.000 0.883 171 E CA -0.860 55.479 56.400 -0.101 0.000 0.748 171 E CB 1.076 30.672 29.700 -0.174 0.000 1.140 171 E HN 0.190 nan 8.360 nan 0.000 0.417 172 R N 2.729 123.155 120.500 -0.123 0.000 2.294 172 R HA 0.310 4.650 4.340 0.000 0.000 0.319 172 R C -0.659 175.565 176.300 -0.125 0.000 0.984 172 R CA -0.706 55.358 56.100 -0.060 0.000 0.861 172 R CB 0.609 30.936 30.300 0.044 0.000 1.104 172 R HN 0.419 nan 8.270 nan 0.000 0.451 173 F N 2.984 122.984 119.950 0.083 0.000 2.466 173 F HA 0.093 4.620 4.527 0.000 0.000 0.363 173 F C 0.874 176.735 175.800 0.101 0.000 1.109 173 F CA -0.268 57.794 58.000 0.103 0.000 1.161 173 F CB 0.595 39.661 39.000 0.111 0.000 1.117 173 F HN 0.125 nan 8.300 nan 0.000 0.539 174 V N 0.810 120.886 119.914 0.271 0.000 2.837 174 V HA 0.587 4.707 4.120 0.000 0.000 0.310 174 V C 0.259 176.462 176.094 0.182 0.000 1.059 174 V CA -0.680 61.733 62.300 0.188 0.000 1.004 174 V CB 1.603 33.542 31.823 0.193 0.000 1.045 174 V HN 0.695 nan 8.190 nan 0.000 0.465 175 S N 0.496 116.140 115.700 -0.095 0.000 3.082 175 S HA 0.462 4.932 4.470 0.000 0.000 0.253 175 S C -0.062 174.111 174.600 -0.711 0.000 0.961 175 S CA 0.360 58.424 58.200 -0.227 0.000 1.129 175 S CB 0.021 63.205 63.200 -0.028 0.000 1.083 175 S HN 1.328 nan 8.310 nan 0.000 0.605 176 S N -0.075 114.906 115.700 -1.197 0.000 2.611 176 S HA 0.453 4.923 4.470 0.000 0.000 0.270 176 S C -3.096 171.074 174.600 -0.717 0.000 1.131 176 S CA -0.876 56.737 58.200 -0.978 0.000 0.826 176 S CB 0.933 63.939 63.200 -0.324 0.000 1.095 176 S HN -0.106 nan 8.310 nan 0.000 0.461 177 P HA 0.060 nan 4.420 nan 0.000 0.219 177 P C 0.911 178.055 177.300 -0.261 0.000 1.150 177 P CA 1.227 64.147 63.100 -0.299 0.000 0.814 177 P CB -0.029 31.303 31.700 -0.612 0.000 0.787 178 E N 0.239 120.321 120.200 -0.197 0.000 2.106 178 E HA -0.154 4.196 4.350 0.000 0.000 0.192 178 E C 1.865 178.435 176.600 -0.050 0.000 0.984 178 E CA 1.044 57.391 56.400 -0.089 0.000 0.806 178 E CB -0.609 29.064 29.700 -0.045 0.000 0.750 178 E HN 0.433 nan 8.360 nan 0.000 0.458 179 E N 0.196 120.352 120.200 -0.073 0.000 2.274 179 E HA -0.104 4.246 4.350 0.000 0.000 0.194 179 E C 1.881 178.497 176.600 0.026 0.000 0.996 179 E CA 1.027 57.417 56.400 -0.018 0.000 0.840 179 E CB 0.174 29.858 29.700 -0.025 0.000 0.772 179 E HN 0.187 nan 8.360 nan 0.000 0.491 180 V N -0.357 119.570 119.914 0.020 0.000 2.535 180 V HA -0.137 3.983 4.120 0.000 0.000 0.246 180 V C 2.129 178.234 176.094 0.019 0.000 1.045 180 V CA 0.806 63.162 62.300 0.093 0.000 1.058 180 V CB -0.324 31.598 31.823 0.165 0.000 0.689 180 V HN 0.145 nan 8.190 nan 0.000 0.461 181 M N 1.281 120.859 119.600 -0.036 0.000 2.067 181 M HA -0.130 4.350 4.480 0.000 0.000 0.260 181 M C 1.804 178.125 176.300 0.035 0.000 1.069 181 M CA 1.634 56.898 55.300 -0.059 0.000 1.117 181 M CB -1.137 31.427 32.600 -0.059 0.000 1.334 181 M HN 0.311 nan 8.290 nan 0.000 0.407 182 D N -0.614 119.828 120.400 0.070 0.000 2.133 182 D HA -0.163 4.477 4.640 0.000 0.000 0.192 182 D C 2.071 178.429 176.300 0.096 0.000 1.001 182 D CA 1.574 55.625 54.000 0.085 0.000 0.844 182 D CB -0.482 40.358 40.800 0.067 0.000 0.944 182 D HN 0.234 nan 8.370 nan 0.000 0.447 183 V N 0.661 120.635 119.914 0.101 0.000 2.515 183 V HA -0.182 3.938 4.120 0.000 0.000 0.250 183 V C 2.422 178.614 176.094 0.163 0.000 1.058 183 V CA 0.949 63.343 62.300 0.157 0.000 1.064 183 V CB -0.337 31.608 31.823 0.204 0.000 0.675 183 V HN 0.190 nan 8.190 nan 0.000 0.461 184 I N 0.050 120.625 120.570 0.008 0.000 2.163 184 I HA -0.182 3.988 4.170 0.000 0.000 0.240 184 I C 2.362 178.559 176.117 0.134 0.000 1.081 184 I CA 1.548 62.799 61.300 -0.081 0.000 1.353 184 I CB -0.497 37.318 38.000 -0.310 0.000 1.054 184 I HN 0.248 nan 8.210 nan 0.000 0.407 185 D N 0.680 121.148 120.400 0.114 0.000 2.126 185 D HA -0.280 4.360 4.640 0.000 0.000 0.190 185 D C 1.973 178.354 176.300 0.135 0.000 1.001 185 D CA 1.614 55.697 54.000 0.138 0.000 0.841 185 D CB -0.302 40.580 40.800 0.136 0.000 0.949 185 D HN 0.406 nan 8.370 nan 0.000 0.446 186 E N -0.109 120.174 120.200 0.138 0.000 2.038 186 E HA -0.138 4.212 4.350 0.000 0.000 0.195 186 E C 2.144 178.820 176.600 0.127 0.000 1.000 186 E CA 1.554 58.029 56.400 0.126 0.000 0.803 186 E CB -0.398 29.380 29.700 0.129 0.000 0.750 186 E HN 0.280 nan 8.360 nan 0.000 0.448 187 G N 0.330 109.244 108.800 0.189 0.000 2.484 187 G HA2 -0.207 3.754 3.960 0.000 0.000 0.218 187 G HA3 -0.207 3.754 3.960 0.000 0.000 0.218 187 G C 1.512 176.382 174.900 -0.050 0.000 1.130 187 G CA 0.432 45.545 45.100 0.022 0.000 0.784 187 G HN 0.147 nan 8.290 nan 0.000 0.543 188 K N 0.155 120.612 120.400 0.095 0.000 2.062 188 K HA 0.115 4.435 4.320 0.000 0.000 0.205 188 K C 2.849 179.479 176.600 0.050 0.000 1.051 188 K CA 0.857 57.177 56.287 0.055 0.000 0.941 188 K CB -0.097 32.466 32.500 0.104 0.000 0.719 188 K HN 0.251 nan 8.250 nan 0.000 0.440 189 A N 1.931 124.825 122.820 0.125 0.000 1.826 189 A HA -0.176 4.144 4.320 0.000 0.000 0.214 189 A C 1.643 179.331 177.584 0.173 0.000 1.212 189 A CA 1.584 53.757 52.037 0.227 0.000 0.605 189 A CB -0.848 18.235 19.000 0.138 0.000 0.861 189 A HN 0.285 nan 8.150 nan 0.000 0.447 190 N N -0.177 118.571 118.700 0.080 0.000 2.242 190 N HA -0.246 4.494 4.740 0.000 0.000 0.193 190 N C 1.594 177.105 175.510 0.002 0.000 1.000 190 N CA 1.668 54.742 53.050 0.040 0.000 0.885 190 N CB -0.536 37.962 38.487 0.019 0.000 0.988 190 N HN 0.603 nan 8.380 nan 0.000 0.444 191 R N -0.167 120.301 120.500 -0.053 0.000 2.120 191 R HA -0.080 4.260 4.340 0.000 0.000 0.234 191 R C 1.763 177.978 176.300 -0.141 0.000 1.123 191 R CA 1.280 57.318 56.100 -0.103 0.000 0.975 191 R CB -0.122 30.093 30.300 -0.142 0.000 0.866 191 R HN 0.472 nan 8.270 nan 0.000 0.446 192 H N -0.887 118.150 119.070 -0.054 0.000 2.321 192 H HA -0.016 4.540 4.556 0.000 0.000 0.300 192 H C 0.292 175.563 175.328 -0.096 0.000 1.087 192 H CA 1.032 57.034 56.048 -0.076 0.000 1.319 192 H CB -0.018 29.718 29.762 -0.042 0.000 1.379 192 H HN -0.090 nan 8.280 nan 0.000 0.501 193 V N 1.253 121.209 119.914 0.071 0.000 2.699 193 V HA -0.140 3.980 4.120 0.000 0.000 0.296 193 V C 0.979 177.052 176.094 -0.034 0.000 1.030 193 V CA 1.008 63.317 62.300 0.014 0.000 1.219 193 V CB -0.863 30.969 31.823 0.015 0.000 0.848 193 V HN 0.766 nan 8.190 nan 0.000 0.468 194 A N 3.431 126.228 122.820 -0.037 0.000 3.168 194 A HA -0.107 4.213 4.320 0.000 0.000 0.249 194 A C 0.050 177.567 177.584 -0.112 0.000 1.280 194 A CA 0.630 52.633 52.037 -0.057 0.000 1.128 194 A CB -1.896 17.076 19.000 -0.047 0.000 1.160 194 A HN 1.153 nan 8.150 nan 0.000 0.900 195 V N 1.169 121.006 119.914 -0.129 0.000 2.444 195 V HA 0.508 4.629 4.120 0.000 0.000 0.294 195 V C 1.558 177.605 176.094 -0.078 0.000 1.022 195 V CA 0.249 62.432 62.300 -0.194 0.000 0.850 195 V CB 1.296 32.896 31.823 -0.372 0.000 0.992 195 V HN 0.967 nan 8.190 nan 0.000 0.426 196 T N 0.602 115.118 114.554 -0.064 0.000 2.852 196 T HA 0.021 4.371 4.350 0.000 0.000 0.256 196 T C 0.745 175.438 174.700 -0.011 0.000 1.038 196 T CA 0.680 62.766 62.100 -0.024 0.000 1.141 196 T CB 0.044 68.903 68.868 -0.016 0.000 0.869 196 T HN 0.482 nan 8.240 nan 0.000 0.439 197 N N 0.094 118.781 118.700 -0.022 0.000 2.491 197 N HA 0.303 5.043 4.740 0.000 0.000 0.274 197 N C 0.173 175.683 175.510 -0.000 0.000 1.023 197 N CA -0.397 52.651 53.050 -0.002 0.000 0.902 197 N CB 1.645 40.133 38.487 0.002 0.000 1.267 197 N HN 0.013 nan 8.380 nan 0.000 0.503 198 M N 3.160 122.770 119.600 0.016 0.000 2.099 198 M HA -0.034 4.446 4.480 0.000 0.000 0.262 198 M C 1.582 177.891 176.300 0.015 0.000 1.067 198 M CA 1.508 56.824 55.300 0.025 0.000 1.124 198 M CB -0.847 31.748 32.600 -0.010 0.000 1.353 198 M HN 0.508 nan 8.290 nan 0.000 0.410 199 N N 0.230 118.930 118.700 0.001 0.000 2.049 199 N HA -0.256 4.484 4.740 0.000 0.000 0.198 199 N C 1.735 177.228 175.510 -0.028 0.000 1.030 199 N CA 1.971 55.012 53.050 -0.016 0.000 0.870 199 N CB -0.679 37.803 38.487 -0.009 0.000 1.045 199 N HN 0.396 nan 8.380 nan 0.000 0.434 200 E N 0.464 120.656 120.200 -0.013 0.000 2.110 200 E HA -0.149 4.201 4.350 0.000 0.000 0.193 200 E C 1.959 178.535 176.600 -0.040 0.000 0.988 200 E CA 0.992 57.381 56.400 -0.018 0.000 0.804 200 E CB -0.331 29.370 29.700 0.001 0.000 0.745 200 E HN 0.503 nan 8.360 nan 0.000 0.458 201 H N -0.549 118.416 119.070 -0.174 0.000 2.253 201 H HA -0.125 4.431 4.556 0.000 0.000 0.296 201 H C 2.000 177.166 175.328 -0.270 0.000 1.067 201 H CA 1.983 57.850 56.048 -0.302 0.000 1.245 201 H CB -0.009 29.583 29.762 -0.283 0.000 1.364 201 H HN 0.191 nan 8.280 nan 0.000 0.494 202 S N 0.700 116.209 115.700 -0.318 0.000 2.369 202 S HA -0.209 4.261 4.470 0.000 0.000 0.225 202 S C 2.256 176.699 174.600 -0.262 0.000 1.043 202 S CA 1.613 59.613 58.200 -0.333 0.000 1.074 202 S CB -0.653 62.433 63.200 -0.190 0.000 0.962 202 S HN 0.497 nan 8.310 nan 0.000 0.433 203 S N 1.253 116.849 115.700 -0.172 0.000 2.462 203 S HA -0.171 4.299 4.470 0.000 0.000 0.251 203 S C 1.415 175.927 174.600 -0.146 0.000 1.018 203 S CA 1.392 59.509 58.200 -0.139 0.000 0.988 203 S CB -0.252 62.897 63.200 -0.086 0.000 0.766 203 S HN 0.474 nan 8.310 nan 0.000 0.504 204 R N 0.198 120.597 120.500 -0.169 0.000 2.549 204 R HA 0.169 4.510 4.340 0.000 0.000 0.361 204 R C -0.338 175.921 176.300 -0.069 0.000 0.969 204 R CA 0.148 56.206 56.100 -0.070 0.000 1.158 204 R CB 1.020 31.385 30.300 0.107 0.000 1.456 204 R HN 0.370 nan 8.270 nan 0.000 0.540 205 S N -0.298 115.237 115.700 -0.276 0.000 2.526 205 S HA 0.435 4.905 4.470 0.000 0.000 0.293 205 S C -0.879 173.572 174.600 -0.248 0.000 1.092 205 S CA -0.944 57.117 58.200 -0.232 0.000 0.980 205 S CB 1.406 64.257 63.200 -0.581 0.000 1.048 205 S HN 0.127 nan 8.310 nan 0.000 0.483 206 H N 1.383 120.396 119.070 -0.095 0.000 2.562 206 H HA 0.583 5.139 4.556 0.000 0.000 0.314 206 H C 0.200 175.479 175.328 -0.081 0.000 1.079 206 H CA -0.316 55.679 56.048 -0.089 0.000 1.349 206 H CB 1.191 30.910 29.762 -0.072 0.000 1.432 206 H HN 0.691 nan 8.280 nan 0.000 0.479 207 S N 4.444 120.162 115.700 0.030 0.000 2.420 207 S HA 0.408 4.878 4.470 0.000 0.000 0.313 207 S C -0.328 174.307 174.600 0.058 0.000 1.079 207 S CA -0.828 57.390 58.200 0.031 0.000 1.104 207 S CB -0.307 62.921 63.200 0.048 0.000 0.969 207 S HN 0.567 nan 8.310 nan 0.000 0.471 208 I N 5.476 126.001 120.570 -0.076 0.000 2.371 208 I HA 0.353 4.523 4.170 0.000 0.000 0.282 208 I C -0.603 175.432 176.117 -0.136 0.000 1.031 208 I CA -0.672 60.502 61.300 -0.211 0.000 1.180 208 I CB 0.718 38.362 38.000 -0.593 0.000 1.336 208 I HN 0.585 nan 8.210 nan 0.000 0.467 209 F N 7.990 127.882 119.950 -0.097 0.000 2.396 209 F HA 0.531 5.058 4.527 0.000 0.000 0.343 209 F C -0.639 175.140 175.800 -0.036 0.000 1.104 209 F CA -0.822 57.088 58.000 -0.150 0.000 1.161 209 F CB 1.258 40.089 39.000 -0.283 0.000 1.146 209 F HN 0.264 nan 8.300 nan 0.000 0.522 210 L N 8.038 128.915 121.223 -0.576 0.000 2.471 210 L HA 0.509 4.849 4.340 0.000 0.000 0.263 210 L C -1.398 175.106 176.870 -0.610 0.000 0.985 210 L CA -0.328 54.244 54.840 -0.446 0.000 0.868 210 L CB 0.759 42.738 42.059 -0.134 0.000 1.203 210 L HN 0.468 nan 8.230 nan 0.000 0.429 211 I N 4.417 124.656 120.570 -0.551 0.000 2.337 211 I HA 0.288 4.458 4.170 0.000 0.000 0.291 211 I C 0.206 176.158 176.117 -0.275 0.000 1.046 211 I CA -0.115 60.948 61.300 -0.394 0.000 1.324 211 I CB 0.671 38.506 38.000 -0.277 0.000 1.409 211 I HN 0.585 nan 8.210 nan 0.000 0.494 212 N N 7.548 126.119 118.700 -0.216 0.000 2.621 212 N HA 0.335 5.075 4.740 0.000 0.000 0.237 212 N C -1.027 174.444 175.510 -0.065 0.000 0.997 212 N CA -0.492 52.466 53.050 -0.153 0.000 0.918 212 N CB 0.879 39.275 38.487 -0.153 0.000 1.122 212 N HN 0.356 nan 8.380 nan 0.000 0.510 213 I N 2.558 123.104 120.570 -0.039 0.000 2.428 213 I HA 0.326 4.496 4.170 0.000 0.000 0.296 213 I C 0.253 176.420 176.117 0.083 0.000 0.985 213 I CA -0.251 61.074 61.300 0.042 0.000 1.260 213 I CB 1.076 39.085 38.000 0.015 0.000 1.389 213 I HN 0.216 nan 8.210 nan 0.000 0.484 214 K N 5.865 126.362 120.400 0.162 0.000 2.565 214 K HA 0.392 4.712 4.320 0.000 0.000 0.249 214 K C -1.173 175.500 176.600 0.122 0.000 0.958 214 K CA -0.776 55.588 56.287 0.128 0.000 0.806 214 K CB 2.285 34.863 32.500 0.130 0.000 1.194 214 K HN 0.658 nan 8.250 nan 0.000 0.434 215 Q N 2.161 121.950 119.800 -0.018 0.000 2.345 215 Q HA 0.465 4.805 4.340 0.000 0.000 0.268 215 Q C -1.227 174.643 176.000 -0.217 0.000 1.054 215 Q CA -0.828 54.791 55.803 -0.306 0.000 0.835 215 Q CB 2.710 31.113 28.738 -0.560 0.000 1.339 215 Q HN 0.518 nan 8.270 nan 0.000 0.447 216 E N 2.204 122.242 120.200 -0.271 0.000 2.275 216 E HA 0.204 4.554 4.350 0.000 0.000 0.270 216 E C -1.430 175.074 176.600 -0.161 0.000 0.882 216 E CA -0.778 55.534 56.400 -0.148 0.000 0.758 216 E CB 1.609 31.275 29.700 -0.057 0.000 1.195 216 E HN 0.710 nan 8.360 nan 0.000 0.419 217 N N 4.206 122.840 118.700 -0.110 0.000 2.420 217 N HA 0.043 4.783 4.740 0.000 0.000 0.249 217 N C 0.974 176.453 175.510 -0.052 0.000 1.033 217 N CA -0.006 52.995 53.050 -0.081 0.000 0.944 217 N CB 1.571 40.023 38.487 -0.059 0.000 1.113 217 N HN 0.462 nan 8.380 nan 0.000 0.502 218 V N 1.788 121.676 119.914 -0.043 0.000 2.809 218 V HA -0.051 4.069 4.120 0.000 0.000 0.256 218 V C 1.752 177.834 176.094 -0.020 0.000 1.080 218 V CA 1.329 63.613 62.300 -0.026 0.000 1.102 218 V CB -0.444 31.368 31.823 -0.018 0.000 0.705 218 V HN 0.606 nan 8.190 nan 0.000 0.475 219 E N 1.470 121.658 120.200 -0.020 0.000 2.004 219 E HA -0.175 4.175 4.350 0.000 0.000 0.193 219 E C 2.252 178.843 176.600 -0.015 0.000 0.985 219 E CA 1.753 58.144 56.400 -0.014 0.000 0.832 219 E CB -0.337 29.357 29.700 -0.010 0.000 0.787 219 E HN 0.709 nan 8.360 nan 0.000 0.466 220 T N -1.302 113.241 114.554 -0.018 0.000 3.113 220 T HA -0.084 4.266 4.350 0.000 0.000 0.263 220 T C 0.694 175.381 174.700 -0.022 0.000 1.143 220 T CA 1.151 63.241 62.100 -0.018 0.000 1.090 220 T CB -0.094 68.764 68.868 -0.016 0.000 0.922 220 T HN 0.320 nan 8.240 nan 0.000 0.521 221 E N -0.055 120.130 120.200 -0.026 0.000 3.799 221 E HA -0.184 4.167 4.350 0.000 0.000 0.320 221 E C 0.220 176.799 176.600 -0.034 0.000 0.760 221 E CA 1.015 57.397 56.400 -0.029 0.000 1.153 221 E CB -1.322 28.364 29.700 -0.023 0.000 1.589 221 E HN 0.804 nan 8.360 nan 0.000 0.448 222 K N 1.845 122.223 120.400 -0.037 0.000 2.451 222 K HA 0.082 4.402 4.320 0.000 0.000 0.280 222 K C -0.250 176.318 176.600 -0.054 0.000 1.020 222 K CA 0.572 56.835 56.287 -0.041 0.000 1.008 222 K CB 0.476 32.953 32.500 -0.038 0.000 0.917 222 K HN -0.084 nan 8.250 nan 0.000 0.478 223 K N 4.534 124.903 120.400 -0.052 0.000 2.270 223 K HA 0.455 4.775 4.320 0.000 0.000 0.255 223 K C -0.988 175.578 176.600 -0.057 0.000 0.936 223 K CA -0.845 55.408 56.287 -0.056 0.000 0.809 223 K CB 1.194 33.668 32.500 -0.044 0.000 1.131 223 K HN 0.467 nan 8.250 nan 0.000 0.427 224 L N 0.099 121.287 121.223 -0.058 0.000 2.415 224 L HA 0.601 4.941 4.340 0.000 0.000 0.256 224 L C -0.675 176.175 176.870 -0.032 0.000 1.010 224 L CA -0.913 53.894 54.840 -0.056 0.000 0.826 224 L CB 2.061 44.079 42.059 -0.068 0.000 1.405 224 L HN 0.610 nan 8.230 nan 0.000 0.410 225 S N -0.921 114.759 115.700 -0.034 0.000 2.575 225 S HA 0.904 5.374 4.470 0.000 0.000 0.278 225 S C -0.548 174.039 174.600 -0.022 0.000 1.139 225 S CA -0.402 57.789 58.200 -0.015 0.000 0.954 225 S CB 1.609 64.796 63.200 -0.021 0.000 1.054 225 S HN 1.049 nan 8.310 nan 0.000 0.483 226 G N 0.949 109.744 108.800 -0.008 0.000 2.448 226 G HA2 0.643 4.603 3.960 0.000 0.000 0.324 226 G HA3 0.643 4.603 3.960 0.000 0.000 0.324 226 G C -1.362 173.506 174.900 -0.054 0.000 1.203 226 G CA -0.941 44.151 45.100 -0.014 0.000 0.954 226 G HN 0.564 nan 8.290 nan 0.000 0.480 227 K N 0.916 121.273 120.400 -0.071 0.000 2.389 227 K HA 0.430 4.750 4.320 0.000 0.000 0.261 227 K C -0.953 175.536 176.600 -0.184 0.000 1.014 227 K CA -0.659 55.525 56.287 -0.171 0.000 0.920 227 K CB 1.210 33.609 32.500 -0.169 0.000 1.149 227 K HN 0.293 nan 8.250 nan 0.000 0.444 228 L N 5.320 126.411 121.223 -0.220 0.000 2.255 228 L HA 0.383 4.723 4.340 0.000 0.000 0.289 228 L C -1.530 175.238 176.870 -0.170 0.000 1.046 228 L CA -0.266 54.491 54.840 -0.138 0.000 0.816 228 L CB 0.026 42.023 42.059 -0.104 0.000 1.197 228 L HN 0.493 nan 8.230 nan 0.000 0.427 229 Y N 6.012 126.332 120.300 0.033 0.000 2.434 229 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 229 Y C -0.325 175.631 175.900 0.092 0.000 0.965 229 Y CA -0.590 57.544 58.100 0.057 0.000 1.205 229 Y CB 0.962 39.484 38.460 0.102 0.000 1.121 229 Y HN 0.422 nan 8.280 nan 0.000 0.507 230 L N 5.476 126.857 121.223 0.263 0.000 2.287 230 L HA 0.460 4.800 4.340 0.000 0.000 0.280 230 L C -0.663 176.338 176.870 0.217 0.000 1.055 230 L CA -0.677 54.301 54.840 0.229 0.000 0.863 230 L CB 0.273 42.464 42.059 0.221 0.000 1.245 230 L HN 0.234 nan 8.230 nan 0.000 0.432 231 V N 1.489 121.534 119.914 0.219 0.000 2.472 231 V HA 0.274 4.394 4.120 0.000 0.000 0.290 231 V C -0.197 175.980 176.094 0.138 0.000 1.037 231 V CA -0.466 61.922 62.300 0.146 0.000 0.908 231 V CB 2.100 33.971 31.823 0.080 0.000 0.985 231 V HN 0.561 nan 8.190 nan 0.000 0.454 232 D N 4.697 125.144 120.400 0.079 0.000 2.458 232 D HA 0.363 5.003 4.640 0.000 0.000 0.258 232 D C 0.050 176.343 176.300 -0.011 0.000 1.134 232 D CA -0.253 53.772 54.000 0.042 0.000 0.915 232 D CB 0.576 41.390 40.800 0.024 0.000 1.028 232 D HN 0.370 nan 8.370 nan 0.000 0.508 233 L N 0.979 122.187 121.223 -0.026 0.000 2.444 233 L HA 0.327 4.668 4.340 0.000 0.000 0.251 233 L C 1.217 177.884 176.870 -0.339 0.000 1.247 233 L CA -0.518 54.247 54.840 -0.125 0.000 0.825 233 L CB 0.179 42.196 42.059 -0.070 0.000 1.129 233 L HN 0.289 nan 8.230 nan 0.000 0.527 234 A N -0.247 122.181 122.820 -0.653 0.000 2.279 234 A HA 0.563 4.883 4.320 0.000 0.000 0.303 234 A C 0.360 177.725 177.584 -0.364 0.000 1.108 234 A CA -0.040 51.677 52.037 -0.534 0.000 0.830 234 A CB 0.435 19.021 19.000 -0.691 0.000 1.106 234 A HN 0.756 nan 8.150 nan 0.000 0.493 235 G N -0.058 108.582 108.800 -0.266 0.000 2.349 235 G HA2 0.290 4.250 3.960 0.000 0.000 0.232 235 G HA3 0.290 4.250 3.960 0.000 0.000 0.232 235 G C 0.798 175.550 174.900 -0.247 0.000 1.240 235 G CA 0.437 45.402 45.100 -0.224 0.000 0.870 235 G HN 1.433 nan 8.290 nan 0.000 0.528 236 S N 0.208 115.738 115.700 -0.282 0.000 2.554 236 S HA 0.124 4.594 4.470 0.000 0.000 0.226 236 S C 0.699 175.223 174.600 -0.127 0.000 0.980 236 S CA -0.180 57.858 58.200 -0.269 0.000 0.939 236 S CB 0.059 62.947 63.200 -0.519 0.000 0.832 236 S HN 0.822 nan 8.310 nan 0.000 0.486 237 E N 2.063 122.200 120.200 -0.106 0.000 2.502 237 E HA 0.115 4.465 4.350 0.000 0.000 0.261 237 E C -0.265 176.314 176.600 -0.034 0.000 0.974 237 E CA 0.107 56.473 56.400 -0.057 0.000 0.936 237 E CB 0.735 30.403 29.700 -0.053 0.000 0.926 237 E HN 0.197 nan 8.360 nan 0.000 0.459 238 K N 1.259 121.650 120.400 -0.014 0.000 2.679 238 K HA 0.198 4.518 4.320 0.000 0.000 0.280 238 K C 0.279 176.877 176.600 -0.002 0.000 1.040 238 K CA -0.426 55.860 56.287 -0.002 0.000 1.002 238 K CB 0.337 32.842 32.500 0.009 0.000 1.276 238 K HN 0.405 nan 8.250 nan 0.000 0.492 239 V N 0.000 119.916 119.914 0.004 0.000 2.409 239 V HA 0.000 4.120 4.120 0.000 0.000 0.244 239 V CA 0.000 62.302 62.300 0.004 0.000 1.235 239 V CB 0.000 31.827 31.823 0.006 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556