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 1qcs_1_A DATA FIRST_RESID 0 DATA SEQUENCE NXAGRSXQAA RCPTDELSLS NCAVVSEKDY QSGQHVIVRT SPNHKYIFTL DATA SEQUENCE RTHPSVVPGS VAFSLPQRKW AGLSIGQEIE VALYSFDKAK QCIGTXTIEI DATA SEQUENCE DFLQKKNIDS NPYDTDKXAA EFIQQFNNQA FSVGQQLVFS FNDKLFGLLV DATA SEQUENCE KDIEAXDPSI LKXXXXXXXR QKIEVGLVVG NSQVAFEKAE NSSLNLIGKA DATA SEQUENCE KT 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 0 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.579 175.510 0.115 0.000 1.280 0 N CA 0.000 53.107 53.050 0.095 0.000 0.885 0 N CB 0.000 38.556 38.487 0.115 0.000 1.341 3 G N 0.091 108.934 108.800 0.072 0.000 2.784 3 G HA2 0.434 4.392 3.960 -0.003 0.000 0.686 3 G HA3 0.434 4.392 3.960 -0.003 0.000 0.686 3 G C -0.745 174.200 174.900 0.075 0.000 1.156 3 G CA -0.126 45.026 45.100 0.087 0.000 0.757 3 G HN 1.429 nan 8.290 nan 0.000 0.642 4 R N 0.133 120.689 120.500 0.093 0.000 2.836 4 R HA 0.869 5.207 4.340 -0.003 0.000 0.269 4 R C 0.197 176.545 176.300 0.080 0.000 1.010 4 R CA -0.733 55.410 56.100 0.072 0.000 0.930 4 R CB 1.272 31.606 30.300 0.057 0.000 1.218 4 R HN 0.522 nan 8.270 nan 0.000 0.473 8 A N 1.965 124.851 122.820 0.110 0.000 2.450 8 A HA 0.771 5.089 4.320 -0.003 0.000 0.255 8 A C -0.348 177.317 177.584 0.135 0.000 1.096 8 A CA 0.713 52.866 52.037 0.193 0.000 0.778 8 A CB 0.465 19.529 19.000 0.106 0.000 1.031 8 A HN 0.753 nan 8.150 nan 0.000 0.494 9 A N 2.458 125.366 122.820 0.147 0.000 2.437 9 A HA 0.812 5.130 4.320 -0.003 0.000 0.288 9 A C 0.135 177.764 177.584 0.076 0.000 1.201 9 A CA -0.816 51.264 52.037 0.072 0.000 0.795 9 A CB 0.789 19.802 19.000 0.022 0.000 1.359 9 A HN 0.946 nan 8.150 nan 0.000 0.435 10 R N -0.200 120.320 120.500 0.034 0.000 2.410 10 R HA 0.395 4.734 4.340 -0.003 0.000 0.288 10 R C -0.225 176.067 176.300 -0.015 0.000 1.051 10 R CA -0.340 55.775 56.100 0.026 0.000 1.021 10 R CB 0.673 30.983 30.300 0.017 0.000 1.032 10 R HN 0.825 nan 8.270 nan 0.000 0.481 11 C N 6.914 126.206 119.300 -0.015 0.000 2.538 11 C HA 0.098 4.556 4.460 -0.003 0.000 0.408 11 C C -1.011 173.930 174.990 -0.082 0.000 1.421 11 C CA -1.432 57.552 59.018 -0.057 0.000 1.642 11 C CB 0.141 27.867 27.740 -0.024 0.000 2.553 11 C HN 0.759 nan 8.230 nan 0.000 0.604 12 P HA 0.055 nan 4.420 nan 0.000 0.217 12 P C 0.301 177.477 177.300 -0.206 0.000 1.151 12 P CA 1.386 64.356 63.100 -0.218 0.000 0.828 12 P CB -0.019 31.419 31.700 -0.437 0.000 0.788 13 T N -4.983 109.454 114.554 -0.196 0.000 2.896 13 T HA 0.312 4.660 4.350 -0.003 0.000 0.297 13 T C 0.333 175.003 174.700 -0.049 0.000 1.108 13 T CA -0.766 61.267 62.100 -0.113 0.000 1.004 13 T CB 1.540 70.340 68.868 -0.113 0.000 1.159 13 T HN -0.275 nan 8.240 nan 0.000 0.499 14 D N 0.434 120.824 120.400 -0.018 0.000 2.117 14 D HA -0.114 4.525 4.640 -0.003 0.000 0.197 14 D C 1.652 177.963 176.300 0.019 0.000 0.987 14 D CA 1.349 55.353 54.000 0.006 0.000 0.829 14 D CB 0.035 40.841 40.800 0.010 0.000 0.961 14 D HN 0.867 nan 8.370 nan 0.000 0.460 15 E N 0.631 120.840 120.200 0.014 0.000 2.077 15 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 15 E C 2.295 178.916 176.600 0.035 0.000 0.989 15 E CA 0.561 56.976 56.400 0.026 0.000 0.800 15 E CB -0.062 29.654 29.700 0.026 0.000 0.746 15 E HN 0.219 nan 8.360 nan 0.000 0.452 16 L N 0.325 121.557 121.223 0.015 0.000 2.141 16 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 16 L C 2.724 179.620 176.870 0.044 0.000 1.094 16 L CA 0.799 55.650 54.840 0.019 0.000 0.763 16 L CB -0.317 41.721 42.059 -0.036 0.000 0.908 16 L HN 0.169 nan 8.230 nan 0.000 0.437 17 S N 0.267 115.991 115.700 0.040 0.000 2.368 17 S HA -0.119 4.350 4.470 -0.003 0.000 0.225 17 S C 1.865 176.541 174.600 0.126 0.000 1.030 17 S CA 1.132 59.375 58.200 0.072 0.000 0.999 17 S CB -0.123 63.112 63.200 0.058 0.000 0.844 17 S HN 0.348 nan 8.310 nan 0.000 0.459 18 L N 1.717 123.018 121.223 0.129 0.000 2.478 18 L HA 0.041 4.379 4.340 -0.003 0.000 0.223 18 L C 2.423 179.455 176.870 0.270 0.000 1.140 18 L CA 0.908 55.865 54.840 0.195 0.000 0.842 18 L CB -0.374 41.770 42.059 0.143 0.000 0.953 18 L HN 0.446 nan 8.230 nan 0.000 0.452 19 S N -1.072 114.755 115.700 0.211 0.000 2.489 19 S HA -0.158 4.310 4.470 -0.003 0.000 0.228 19 S C 1.249 176.077 174.600 0.380 0.000 0.995 19 S CA 0.464 58.814 58.200 0.250 0.000 0.934 19 S CB -0.392 62.889 63.200 0.136 0.000 0.771 19 S HN 0.628 nan 8.310 nan 0.000 0.522 20 N N -0.453 118.419 118.700 0.287 0.000 2.741 20 N HA -0.179 4.559 4.740 -0.003 0.000 0.251 20 N C -0.931 174.670 175.510 0.152 0.000 1.112 20 N CA 0.554 53.713 53.050 0.182 0.000 0.750 20 N CB -1.869 36.635 38.487 0.028 0.000 1.119 20 N HN 0.521 nan 8.380 nan 0.000 0.561 21 C N 0.582 119.968 119.300 0.143 0.000 2.351 21 C HA 0.776 5.234 4.460 -0.003 0.000 0.359 21 C C 1.074 176.080 174.990 0.026 0.000 1.193 21 C CA -0.370 58.712 59.018 0.108 0.000 2.270 21 C CB 1.129 28.913 27.740 0.073 0.000 2.369 21 C HN 0.438 nan 8.230 nan 0.000 0.553 22 A N 1.882 124.666 122.820 -0.061 0.000 2.331 22 A HA 0.607 4.925 4.320 -0.003 0.000 0.283 22 A C -0.434 176.964 177.584 -0.310 0.000 1.142 22 A CA -0.164 51.629 52.037 -0.407 0.000 0.812 22 A CB 0.242 18.861 19.000 -0.636 0.000 1.074 22 A HN 0.737 nan 8.150 nan 0.000 0.497 23 V N 3.460 123.165 119.914 -0.349 0.000 2.427 23 V HA 0.552 4.670 4.120 -0.003 0.000 0.286 23 V C 0.316 176.306 176.094 -0.173 0.000 1.034 23 V CA -0.214 61.972 62.300 -0.189 0.000 0.893 23 V CB 0.864 32.605 31.823 -0.135 0.000 0.982 23 V HN 0.985 nan 8.190 nan 0.000 0.452 24 V N 1.397 121.274 119.914 -0.063 0.000 3.158 24 V HA 0.781 4.899 4.120 -0.003 0.000 0.311 24 V C -0.077 176.062 176.094 0.074 0.000 1.181 24 V CA -0.809 61.501 62.300 0.018 0.000 1.054 24 V CB 1.967 33.847 31.823 0.096 0.000 1.085 24 V HN 0.757 nan 8.190 nan 0.000 0.446 25 S N -0.381 115.376 115.700 0.095 0.000 2.565 25 S HA 0.270 4.738 4.470 -0.003 0.000 0.274 25 S C 0.805 175.443 174.600 0.063 0.000 1.309 25 S CA 0.061 58.298 58.200 0.063 0.000 1.043 25 S CB 0.827 64.049 63.200 0.037 0.000 0.939 25 S HN 0.863 nan 8.310 nan 0.000 0.504 26 E N 2.754 122.974 120.200 0.034 0.000 2.338 26 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 26 E C 1.412 178.012 176.600 0.000 0.000 1.007 26 E CA 0.783 57.197 56.400 0.023 0.000 0.849 26 E CB 0.041 29.744 29.700 0.004 0.000 0.774 26 E HN 0.639 nan 8.360 nan 0.000 0.506 27 K N 0.446 120.837 120.400 -0.014 0.000 2.366 27 K HA -0.062 4.257 4.320 -0.003 0.000 0.198 27 K C 1.040 177.582 176.600 -0.097 0.000 1.044 27 K CA 0.781 57.042 56.287 -0.042 0.000 0.973 27 K CB 0.297 32.777 32.500 -0.034 0.000 0.767 27 K HN 0.063 nan 8.250 nan 0.000 0.475 28 D N -1.157 119.165 120.400 -0.129 0.000 2.394 28 D HA 0.066 4.704 4.640 -0.003 0.000 0.226 28 D C 0.191 176.101 176.300 -0.649 0.000 0.990 28 D CA 0.907 54.673 54.000 -0.389 0.000 0.902 28 D CB 0.480 41.051 40.800 -0.381 0.000 1.038 28 D HN 0.016 nan 8.370 nan 0.000 0.499 29 Y N -0.186 120.113 120.300 -0.002 0.000 2.829 29 Y HA 0.408 4.957 4.550 -0.002 0.000 0.322 29 Y C -0.283 175.615 175.900 -0.003 0.000 1.357 29 Y CA -1.085 57.016 58.100 0.001 0.000 1.081 29 Y CB 1.139 39.599 38.460 0.001 0.000 1.339 29 Y HN -0.436 nan 8.280 nan 0.000 0.469 30 Q N 0.281 120.202 119.800 0.201 0.000 2.365 30 Q HA 0.504 4.842 4.340 -0.003 0.000 0.269 30 Q C -1.084 174.954 176.000 0.064 0.000 1.061 30 Q CA -0.964 54.897 55.803 0.097 0.000 0.816 30 Q CB 2.411 31.188 28.738 0.065 0.000 1.325 30 Q HN 0.598 nan 8.270 nan 0.000 0.446 31 S N 0.370 116.093 115.700 0.038 0.000 2.558 31 S HA 0.240 4.708 4.470 -0.003 0.000 0.288 31 S C 1.119 175.712 174.600 -0.012 0.000 1.318 31 S CA 0.950 59.157 58.200 0.013 0.000 1.056 31 S CB 0.440 63.651 63.200 0.019 0.000 0.853 31 S HN 1.001 nan 8.310 nan 0.000 0.505 32 G N 1.824 110.594 108.800 -0.048 0.000 2.234 32 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.235 32 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.235 32 G C -0.022 174.708 174.900 -0.282 0.000 0.997 32 G CA -0.141 44.896 45.100 -0.105 0.000 0.623 32 G HN 0.647 nan 8.290 nan 0.000 0.514 33 Q N 0.757 120.443 119.800 -0.189 0.000 2.417 33 Q HA 0.479 4.818 4.340 -0.003 0.000 0.241 33 Q C -0.087 175.728 176.000 -0.308 0.000 1.008 33 Q CA -0.085 55.600 55.803 -0.197 0.000 0.901 33 Q CB 0.519 29.251 28.738 -0.011 0.000 1.259 33 Q HN 0.610 nan 8.270 nan 0.000 0.489 34 H N -0.272 118.897 119.070 0.165 0.000 2.621 34 H HA 0.579 5.134 4.556 -0.002 0.000 0.360 34 H C -0.460 174.955 175.328 0.144 0.000 1.163 34 H CA -0.677 55.487 56.048 0.194 0.000 1.194 34 H CB 1.602 31.575 29.762 0.352 0.000 1.649 34 H HN 0.467 nan 8.280 nan 0.000 0.532 35 V N -0.164 119.886 119.914 0.226 0.000 3.114 35 V HA 0.542 4.660 4.120 -0.003 0.000 0.308 35 V C -0.464 175.708 176.094 0.130 0.000 1.168 35 V CA -1.101 61.294 62.300 0.158 0.000 1.015 35 V CB 2.483 34.329 31.823 0.039 0.000 1.050 35 V HN 0.678 nan 8.190 nan 0.000 0.433 36 I N 2.025 122.662 120.570 0.113 0.000 2.404 36 I HA 0.709 4.877 4.170 -0.003 0.000 0.293 36 I C -0.847 175.357 176.117 0.144 0.000 0.992 36 I CA -0.693 60.640 61.300 0.055 0.000 1.149 36 I CB 1.628 39.628 38.000 -0.000 0.000 1.315 36 I HN 0.623 nan 8.210 nan 0.000 0.446 37 V N 8.037 128.084 119.914 0.223 0.000 2.398 37 V HA 0.469 4.587 4.120 -0.003 0.000 0.286 37 V C -0.014 176.191 176.094 0.186 0.000 1.026 37 V CA -0.628 61.817 62.300 0.240 0.000 0.868 37 V CB 1.472 33.508 31.823 0.356 0.000 0.982 37 V HN 0.690 nan 8.190 nan 0.000 0.443 38 R N 2.683 123.257 120.500 0.124 0.000 2.338 38 R HA 0.460 4.798 4.340 -0.003 0.000 0.317 38 R C 0.732 177.084 176.300 0.087 0.000 0.968 38 R CA 0.151 56.304 56.100 0.088 0.000 0.849 38 R CB 1.584 31.918 30.300 0.055 0.000 1.128 38 R HN 0.854 nan 8.270 nan 0.000 0.448 39 T N -0.843 113.774 114.554 0.106 0.000 2.990 39 T HA 0.148 4.496 4.350 -0.003 0.000 0.250 39 T C 0.483 175.218 174.700 0.057 0.000 1.041 39 T CA 0.398 62.535 62.100 0.061 0.000 1.010 39 T CB 0.151 69.040 68.868 0.035 0.000 1.003 39 T HN 0.532 nan 8.240 nan 0.000 0.499 40 S N 0.073 115.831 115.700 0.097 0.000 2.636 40 S HA 0.467 4.935 4.470 -0.003 0.000 0.266 40 S C -2.849 171.793 174.600 0.070 0.000 1.147 40 S CA -0.892 57.366 58.200 0.097 0.000 0.815 40 S CB 1.071 64.370 63.200 0.165 0.000 1.119 40 S HN -0.143 nan 8.310 nan 0.000 0.470 41 P HA 0.052 nan 4.420 nan 0.000 0.219 41 P C 0.528 177.795 177.300 -0.056 0.000 1.146 41 P CA 1.197 64.295 63.100 -0.003 0.000 0.808 41 P CB -0.072 31.627 31.700 -0.002 0.000 0.779 42 N N -2.353 116.298 118.700 -0.081 0.000 2.205 42 N HA 0.019 4.758 4.740 -0.003 0.000 0.201 42 N C -0.249 174.883 175.510 -0.630 0.000 1.128 42 N CA 0.297 53.157 53.050 -0.316 0.000 0.867 42 N CB 0.021 38.285 38.487 -0.371 0.000 0.996 42 N HN 0.290 nan 8.380 nan 0.000 0.503 43 H N 0.381 119.372 119.070 -0.132 0.000 2.970 43 H HA 0.343 4.897 4.556 -0.003 0.000 0.315 43 H C -0.381 174.763 175.328 -0.307 0.000 0.992 43 H CA -0.425 55.488 56.048 -0.225 0.000 1.363 43 H CB 1.170 30.916 29.762 -0.026 0.000 1.532 43 H HN -0.220 nan 8.280 nan 0.000 0.514 44 K N 3.154 123.221 120.400 -0.556 0.000 2.422 44 K HA 0.436 4.754 4.320 -0.003 0.000 0.251 44 K C -1.144 174.927 176.600 -0.882 0.000 0.933 44 K CA -0.802 55.218 56.287 -0.444 0.000 0.798 44 K CB 2.600 34.944 32.500 -0.261 0.000 1.238 44 K HN 0.440 nan 8.250 nan 0.000 0.428 45 Y N 0.796 121.010 120.300 -0.142 0.000 2.457 45 Y HA 0.479 5.027 4.550 -0.003 0.000 0.343 45 Y C 0.076 175.875 175.900 -0.167 0.000 0.994 45 Y CA -0.837 57.111 58.100 -0.254 0.000 1.031 45 Y CB 1.716 39.919 38.460 -0.428 0.000 1.246 45 Y HN 0.341 nan 8.280 nan 0.000 0.449 46 I N 3.996 124.476 120.570 -0.150 0.000 2.336 46 I HA 0.411 4.579 4.170 -0.003 0.000 0.292 46 I C -1.056 174.921 176.117 -0.232 0.000 0.991 46 I CA -0.317 60.867 61.300 -0.193 0.000 1.227 46 I CB 0.691 38.424 38.000 -0.444 0.000 1.366 46 I HN 0.400 nan 8.210 nan 0.000 0.466 47 F N 2.576 122.593 119.950 0.112 0.000 2.603 47 F HA 0.484 5.010 4.527 -0.002 0.000 0.317 47 F C 0.314 176.201 175.800 0.146 0.000 1.066 47 F CA -0.685 57.394 58.000 0.132 0.000 0.941 47 F CB 2.108 41.206 39.000 0.162 0.000 1.291 47 F HN 0.193 nan 8.300 nan 0.000 0.472 48 T N 3.181 117.940 114.554 0.341 0.000 2.867 48 T HA 0.638 4.986 4.350 -0.003 0.000 0.282 48 T C -0.318 174.451 174.700 0.115 0.000 1.000 48 T CA -0.584 61.683 62.100 0.279 0.000 1.042 48 T CB 0.817 69.865 68.868 0.299 0.000 0.973 48 T HN 0.274 nan 8.240 nan 0.000 0.465 49 L N 2.505 123.728 121.223 -0.001 0.000 2.360 49 L HA 0.791 5.129 4.340 -0.003 0.000 0.271 49 L C 0.151 177.004 176.870 -0.028 0.000 1.057 49 L CA -1.042 53.760 54.840 -0.063 0.000 0.803 49 L CB 1.013 42.981 42.059 -0.153 0.000 1.207 49 L HN 0.396 nan 8.230 nan 0.000 0.445 50 R N 0.716 121.201 120.500 -0.025 0.000 2.564 50 R HA 0.410 4.749 4.340 -0.003 0.000 0.284 50 R C -0.778 175.534 176.300 0.020 0.000 1.031 50 R CA -0.502 55.604 56.100 0.010 0.000 0.904 50 R CB 1.634 31.951 30.300 0.029 0.000 1.199 50 R HN 0.759 nan 8.270 nan 0.000 0.443 51 T N 0.713 115.291 114.554 0.041 0.000 2.899 51 T HA 0.413 4.761 4.350 -0.003 0.000 0.284 51 T C -0.385 174.374 174.700 0.097 0.000 1.004 51 T CA -0.413 61.722 62.100 0.058 0.000 1.043 51 T CB 0.936 69.831 68.868 0.046 0.000 1.013 51 T HN 0.579 nan 8.240 nan 0.000 0.518 52 H N 1.306 120.374 119.070 -0.005 0.000 2.954 52 H HA 0.281 4.836 4.556 -0.001 0.000 0.361 52 H C -2.521 172.805 175.328 -0.003 0.000 1.122 52 H CA -1.759 54.286 56.048 -0.005 0.000 1.217 52 H CB 2.555 32.310 29.762 -0.012 0.000 1.776 52 H HN 0.367 nan 8.280 nan 0.000 0.533 53 P HA -0.160 nan 4.420 nan 0.000 0.219 53 P C 1.334 178.627 177.300 -0.012 0.000 1.146 53 P CA 1.697 64.694 63.100 -0.172 0.000 0.808 53 P CB 0.253 31.810 31.700 -0.238 0.000 0.779 54 S N -1.859 113.946 115.700 0.175 0.000 2.489 54 S HA 0.005 4.473 4.470 -0.003 0.000 0.228 54 S C 0.851 175.528 174.600 0.128 0.000 0.995 54 S CA -0.019 58.302 58.200 0.201 0.000 0.934 54 S CB -1.130 62.245 63.200 0.293 0.000 0.771 54 S HN -0.127 nan 8.310 nan 0.000 0.522 55 V N 3.107 123.098 119.914 0.129 0.000 2.585 55 V HA 0.179 4.297 4.120 -0.003 0.000 0.296 55 V C 0.332 176.450 176.094 0.040 0.000 1.035 55 V CA -0.489 61.848 62.300 0.061 0.000 1.084 55 V CB 0.981 32.833 31.823 0.048 0.000 0.953 55 V HN 0.331 nan 8.190 nan 0.000 0.483 56 V N 7.873 127.803 119.914 0.028 0.000 2.488 56 V HA 0.191 4.309 4.120 -0.003 0.000 0.277 56 V C -2.003 174.103 176.094 0.020 0.000 1.046 56 V CA -1.617 60.696 62.300 0.021 0.000 0.986 56 V CB 0.901 32.734 31.823 0.018 0.000 0.989 56 V HN 0.784 nan 8.190 nan 0.000 0.475 57 P HA 0.179 nan 4.420 nan 0.000 0.265 57 P C 0.922 178.229 177.300 0.013 0.000 1.187 57 P CA 1.444 64.549 63.100 0.007 0.000 0.766 57 P CB 0.479 32.175 31.700 -0.007 0.000 0.820 58 G N 1.113 109.925 108.800 0.020 0.000 2.157 58 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.239 58 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.239 58 G C 0.099 175.027 174.900 0.047 0.000 0.982 58 G CA 0.192 45.310 45.100 0.030 0.000 0.650 58 G HN 0.878 nan 8.290 nan 0.000 0.527 59 S N -1.538 114.192 115.700 0.049 0.000 2.595 59 S HA 0.848 5.316 4.470 -0.003 0.000 0.281 59 S C -0.855 173.759 174.600 0.022 0.000 1.117 59 S CA -0.366 57.860 58.200 0.044 0.000 0.873 59 S CB 3.235 66.452 63.200 0.028 0.000 1.108 59 S HN 1.163 nan 8.310 nan 0.000 0.477 60 V N 1.190 121.093 119.914 -0.018 0.000 2.531 60 V HA 0.811 4.930 4.120 -0.003 0.000 0.301 60 V C 0.139 176.017 176.094 -0.361 0.000 1.034 60 V CA -0.551 61.618 62.300 -0.218 0.000 0.865 60 V CB 1.356 33.016 31.823 -0.271 0.000 0.995 60 V HN 1.274 nan 8.190 nan 0.000 0.424 61 A N 4.856 127.401 122.820 -0.458 0.000 2.301 61 A HA 0.934 5.252 4.320 -0.003 0.000 0.312 61 A C -1.081 176.126 177.584 -0.629 0.000 1.182 61 A CA -0.187 51.641 52.037 -0.348 0.000 0.826 61 A CB 0.423 19.313 19.000 -0.182 0.000 1.134 61 A HN 0.625 nan 8.150 nan 0.000 0.501 62 F N 0.772 120.657 119.950 -0.110 0.000 2.563 62 F HA 0.542 5.068 4.527 -0.002 0.000 0.316 62 F C 0.926 176.700 175.800 -0.043 0.000 1.076 62 F CA -0.370 57.562 58.000 -0.112 0.000 0.921 62 F CB 2.244 41.149 39.000 -0.159 0.000 1.209 62 F HN 0.653 nan 8.300 nan 0.000 0.462 63 S N 1.488 117.300 115.700 0.187 0.000 2.669 63 S HA 0.312 4.780 4.470 -0.003 0.000 0.270 63 S C 0.840 175.522 174.600 0.138 0.000 1.225 63 S CA -0.685 57.592 58.200 0.130 0.000 0.991 63 S CB 1.137 64.409 63.200 0.121 0.000 0.987 63 S HN 0.736 nan 8.310 nan 0.000 0.552 64 L N 1.446 122.728 121.223 0.100 0.000 2.012 64 L HA 0.102 4.440 4.340 -0.003 0.000 0.210 64 L C -1.136 175.796 176.870 0.104 0.000 1.073 64 L CA 1.947 56.838 54.840 0.084 0.000 0.748 64 L CB -1.803 40.295 42.059 0.065 0.000 0.891 64 L HN 0.543 nan 8.230 nan 0.000 0.431 65 P HA -0.179 nan 4.420 nan 0.000 0.216 65 P C 1.468 178.888 177.300 0.201 0.000 1.150 65 P CA 1.553 64.738 63.100 0.142 0.000 0.837 65 P CB -0.051 31.730 31.700 0.135 0.000 0.786 66 Q N -0.824 119.124 119.800 0.248 0.000 2.079 66 Q HA -0.095 4.244 4.340 -0.003 0.000 0.200 66 Q C 2.335 178.464 176.000 0.214 0.000 0.974 66 Q CA 1.130 57.166 55.803 0.389 0.000 0.840 66 Q CB -0.327 28.720 28.738 0.515 0.000 0.898 66 Q HN 0.244 nan 8.270 nan 0.000 0.430 67 R N 0.833 121.385 120.500 0.087 0.000 2.096 67 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 67 R C 2.006 178.278 176.300 -0.047 0.000 1.127 67 R CA 1.229 57.292 56.100 -0.061 0.000 0.968 67 R CB 0.008 30.289 30.300 -0.032 0.000 0.861 67 R HN 0.140 nan 8.270 nan 0.000 0.440 68 K N -1.048 119.378 120.400 0.043 0.000 2.288 68 K HA -0.156 4.163 4.320 -0.003 0.000 0.201 68 K C 1.582 178.241 176.600 0.098 0.000 1.048 68 K CA 1.019 57.337 56.287 0.051 0.000 0.956 68 K CB -0.041 32.505 32.500 0.078 0.000 0.746 68 K HN 0.247 nan 8.250 nan 0.000 0.461 69 W N 1.158 122.419 121.300 -0.065 0.000 2.480 69 W HA 0.083 4.740 4.660 -0.003 0.000 0.299 69 W C 1.824 178.216 176.519 -0.212 0.000 1.187 69 W CA 1.116 58.416 57.345 -0.074 0.000 1.347 69 W CB -0.288 29.151 29.460 -0.035 0.000 1.121 69 W HN -0.067 nan 8.180 nan 0.000 0.533 70 A N 0.224 122.672 122.820 -0.620 0.000 2.208 70 A HA 0.386 4.704 4.320 -0.003 0.000 0.209 70 A C 1.564 178.622 177.584 -0.877 0.000 1.161 70 A CA 0.889 52.028 52.037 -1.497 0.000 0.782 70 A CB -1.205 16.953 19.000 -1.402 0.000 0.816 70 A HN 0.973 nan 8.150 nan 0.000 0.477 71 G N -0.406 108.125 108.800 -0.448 0.000 2.324 71 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.292 71 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.292 71 G C -0.240 174.487 174.900 -0.288 0.000 1.079 71 G CA 0.382 45.306 45.100 -0.293 0.000 1.026 71 G HN 0.476 nan 8.290 nan 0.000 0.506 72 L N 0.045 121.086 121.223 -0.303 0.000 2.325 72 L HA 0.735 5.073 4.340 -0.003 0.000 0.278 72 L C 0.435 177.194 176.870 -0.186 0.000 1.023 72 L CA -0.860 53.800 54.840 -0.301 0.000 0.811 72 L CB 2.167 43.914 42.059 -0.519 0.000 1.249 72 L HN 0.184 nan 8.230 nan 0.000 0.431 73 S N 2.081 117.698 115.700 -0.138 0.000 2.503 73 S HA 0.561 5.030 4.470 -0.003 0.000 0.301 73 S C -0.179 174.393 174.600 -0.048 0.000 1.087 73 S CA -0.594 57.560 58.200 -0.077 0.000 1.042 73 S CB 1.656 64.820 63.200 -0.061 0.000 1.043 73 S HN 0.341 nan 8.310 nan 0.000 0.489 74 I N 2.523 123.082 120.570 -0.018 0.000 2.683 74 I HA 0.238 4.407 4.170 -0.003 0.000 0.286 74 I C 1.431 177.551 176.117 0.005 0.000 1.175 74 I CA 0.934 62.240 61.300 0.009 0.000 1.429 74 I CB 0.145 38.154 38.000 0.016 0.000 1.371 74 I HN 1.039 nan 8.210 nan 0.000 0.569 75 G N 4.158 112.968 108.800 0.016 0.000 2.194 75 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.236 75 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.236 75 G C 0.187 175.090 174.900 0.006 0.000 0.987 75 G CA 0.202 45.309 45.100 0.012 0.000 0.635 75 G HN 0.739 nan 8.290 nan 0.000 0.520 76 Q N 0.705 120.503 119.800 -0.004 0.000 2.312 76 Q HA 0.612 4.950 4.340 -0.003 0.000 0.236 76 Q C 0.043 176.044 176.000 0.003 0.000 0.965 76 Q CA -0.146 55.650 55.803 -0.012 0.000 0.894 76 Q CB 0.951 29.666 28.738 -0.039 0.000 1.225 76 Q HN 0.444 nan 8.270 nan 0.000 0.478 77 E N 2.570 122.772 120.200 0.003 0.000 2.283 77 E HA 0.427 4.776 4.350 -0.003 0.000 0.278 77 E C -0.753 175.856 176.600 0.016 0.000 1.027 77 E CA -0.576 55.834 56.400 0.017 0.000 0.843 77 E CB 0.686 30.395 29.700 0.016 0.000 1.062 77 E HN 0.587 nan 8.360 nan 0.000 0.401 78 I N -0.336 120.256 120.570 0.037 0.000 3.074 78 I HA 0.550 4.718 4.170 -0.003 0.000 0.310 78 I C -0.850 175.308 176.117 0.067 0.000 1.153 78 I CA -1.104 60.223 61.300 0.044 0.000 0.993 78 I CB 2.222 40.253 38.000 0.052 0.000 1.237 78 I HN 0.377 nan 8.210 nan 0.000 0.443 79 E N 2.099 122.343 120.200 0.072 0.000 2.183 79 E HA 0.659 5.007 4.350 -0.003 0.000 0.271 79 E C -1.474 175.191 176.600 0.107 0.000 0.919 79 E CA -0.880 55.569 56.400 0.082 0.000 0.781 79 E CB 2.857 32.596 29.700 0.065 0.000 1.140 79 E HN 0.441 nan 8.360 nan 0.000 0.402 80 V N 1.814 121.803 119.914 0.126 0.000 2.588 80 V HA 0.726 4.845 4.120 -0.003 0.000 0.304 80 V C -0.583 175.607 176.094 0.161 0.000 1.042 80 V CA -0.707 61.682 62.300 0.149 0.000 0.877 80 V CB 1.583 33.508 31.823 0.171 0.000 0.996 80 V HN 0.760 nan 8.190 nan 0.000 0.425 81 A N 4.493 127.402 122.820 0.148 0.000 2.435 81 A HA 0.864 5.182 4.320 -0.003 0.000 0.304 81 A C -0.818 176.868 177.584 0.169 0.000 1.064 81 A CA -0.720 51.409 52.037 0.153 0.000 0.727 81 A CB 1.254 20.325 19.000 0.119 0.000 1.284 81 A HN 0.811 nan 8.150 nan 0.000 0.415 82 L N 1.688 123.020 121.223 0.181 0.000 2.490 82 L HA 0.147 4.486 4.340 -0.003 0.000 0.274 82 L C -0.476 176.507 176.870 0.188 0.000 1.201 82 L CA 0.360 55.308 54.840 0.181 0.000 0.869 82 L CB 0.236 42.394 42.059 0.165 0.000 1.123 82 L HN 0.779 nan 8.230 nan 0.000 0.484 83 Y N 2.227 122.557 120.300 0.050 0.000 2.409 83 Y HA 0.393 4.941 4.550 -0.003 0.000 0.343 83 Y C -0.350 175.549 175.900 -0.003 0.000 0.973 83 Y CA -0.514 57.572 58.100 -0.023 0.000 1.064 83 Y CB 1.920 40.320 38.460 -0.100 0.000 1.207 83 Y HN 0.465 nan 8.280 nan 0.000 0.452 84 S N 6.194 121.564 115.700 -0.551 0.000 2.498 84 S HA 0.480 4.948 4.470 -0.003 0.000 0.317 84 S C -1.045 173.223 174.600 -0.554 0.000 1.090 84 S CA -0.514 57.500 58.200 -0.310 0.000 1.089 84 S CB 0.212 63.323 63.200 -0.148 0.000 0.997 84 S HN 0.540 nan 8.310 nan 0.000 0.470 85 F N 2.107 121.944 119.950 -0.189 0.000 2.410 85 F HA 0.214 4.739 4.527 -0.003 0.000 0.334 85 F C 1.080 176.828 175.800 -0.088 0.000 1.134 85 F CA -0.313 57.613 58.000 -0.123 0.000 1.227 85 F CB 0.576 39.567 39.000 -0.014 0.000 1.194 85 F HN 0.386 nan 8.300 nan 0.000 0.571 86 D N 2.454 122.946 120.400 0.154 0.000 2.479 86 D HA 0.115 4.753 4.640 -0.003 0.000 0.218 86 D C 0.571 176.935 176.300 0.108 0.000 1.131 86 D CA -0.173 53.877 54.000 0.082 0.000 0.916 86 D CB 0.567 41.391 40.800 0.041 0.000 1.022 86 D HN 0.455 nan 8.370 nan 0.000 0.515 87 K N 1.959 122.413 120.400 0.090 0.000 2.360 87 K HA -0.104 4.215 4.320 -0.003 0.000 0.201 87 K C 1.539 178.157 176.600 0.030 0.000 1.046 87 K CA 0.930 57.248 56.287 0.050 0.000 0.940 87 K CB 0.186 32.709 32.500 0.038 0.000 0.748 87 K HN 0.407 nan 8.250 nan 0.000 0.465 88 A N 1.149 123.989 122.820 0.032 0.000 2.119 88 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 88 A C 1.589 179.186 177.584 0.022 0.000 1.152 88 A CA 1.022 53.071 52.037 0.021 0.000 0.708 88 A CB 0.134 19.145 19.000 0.018 0.000 0.805 88 A HN 0.150 nan 8.150 nan 0.000 0.460 89 K N -1.551 118.871 120.400 0.035 0.000 2.464 89 K HA 0.143 4.461 4.320 -0.003 0.000 0.206 89 K C 0.929 177.560 176.600 0.052 0.000 1.186 89 K CA 0.201 56.511 56.287 0.038 0.000 0.990 89 K CB 0.542 33.066 32.500 0.040 0.000 1.003 89 K HN 0.438 nan 8.250 nan 0.000 0.562 90 Q N 0.203 120.048 119.800 0.076 0.000 2.217 90 Q HA 0.186 4.525 4.340 -0.003 0.000 0.217 90 Q C -0.176 175.820 176.000 -0.007 0.000 0.844 90 Q CA -0.217 55.644 55.803 0.097 0.000 0.957 90 Q CB 0.892 29.803 28.738 0.288 0.000 1.127 90 Q HN 0.113 nan 8.270 nan 0.000 0.503 91 C N 1.621 120.899 119.300 -0.036 0.000 2.637 91 C HA 0.246 4.704 4.460 -0.003 0.000 0.418 91 C C 0.822 175.778 174.990 -0.056 0.000 1.319 91 C CA -0.658 58.313 59.018 -0.078 0.000 1.949 91 C CB -0.399 27.308 27.740 -0.055 0.000 2.639 91 C HN 0.389 nan 8.230 nan 0.000 0.594 92 I N 3.488 124.017 120.570 -0.069 0.000 2.452 92 I HA 0.203 4.371 4.170 -0.003 0.000 0.287 92 I C 1.422 177.501 176.117 -0.063 0.000 1.079 92 I CA 0.548 61.810 61.300 -0.063 0.000 1.387 92 I CB 0.778 38.734 38.000 -0.072 0.000 1.404 92 I HN 0.979 nan 8.210 nan 0.000 0.522 93 G N 4.706 113.469 108.800 -0.062 0.000 2.497 93 G HA2 0.103 4.061 3.960 -0.003 0.000 0.210 93 G HA3 0.103 4.061 3.960 -0.003 0.000 0.210 93 G C 0.510 175.358 174.900 -0.087 0.000 1.177 93 G CA 0.449 45.512 45.100 -0.062 0.000 0.822 93 G HN 0.551 nan 8.290 nan 0.000 0.550 97 I N 2.148 122.445 120.570 -0.455 0.000 2.466 97 I HA 0.410 4.578 4.170 -0.003 0.000 0.289 97 I C 0.145 176.158 176.117 -0.174 0.000 1.026 97 I CA -0.779 60.294 61.300 -0.379 0.000 1.078 97 I CB 2.163 39.782 38.000 -0.633 0.000 1.249 97 I HN 0.591 nan 8.210 nan 0.000 0.429 98 E N 7.007 127.154 120.200 -0.089 0.000 2.259 98 E HA 0.510 4.858 4.350 -0.003 0.000 0.281 98 E C -1.387 175.233 176.600 0.033 0.000 1.027 98 E CA -0.395 55.994 56.400 -0.019 0.000 0.838 98 E CB 1.728 31.418 29.700 -0.017 0.000 1.066 98 E HN 0.544 nan 8.360 nan 0.000 0.401 99 I N 3.210 123.810 120.570 0.050 0.000 2.828 99 I HA 0.456 4.625 4.170 -0.003 0.000 0.302 99 I C -1.476 174.656 176.117 0.025 0.000 1.101 99 I CA -0.542 60.791 61.300 0.055 0.000 1.031 99 I CB 2.023 40.022 38.000 -0.000 0.000 1.231 99 I HN 0.595 nan 8.210 nan 0.000 0.427 100 D N 3.727 124.172 120.400 0.075 0.000 2.671 100 D HA 0.330 4.968 4.640 -0.003 0.000 0.273 100 D C -1.308 175.050 176.300 0.097 0.000 1.264 100 D CA -0.277 53.758 54.000 0.058 0.000 0.788 100 D CB 1.559 42.418 40.800 0.099 0.000 1.324 100 D HN 0.241 nan 8.370 nan 0.000 0.424 101 F N 1.238 121.233 119.950 0.076 0.000 2.518 101 F HA 0.108 4.633 4.527 -0.003 0.000 0.359 101 F C 1.696 177.448 175.800 -0.081 0.000 1.118 101 F CA -0.215 57.706 58.000 -0.130 0.000 1.287 101 F CB 0.602 39.516 39.000 -0.144 0.000 1.132 101 F HN 0.274 nan 8.300 nan 0.000 0.587 102 L N 1.530 122.776 121.223 0.039 0.000 2.162 102 L HA 0.044 4.383 4.340 -0.003 0.000 0.205 102 L C 0.335 177.229 176.870 0.041 0.000 1.086 102 L CA 1.543 56.411 54.840 0.047 0.000 0.778 102 L CB -0.214 41.859 42.059 0.024 0.000 0.928 102 L HN 0.543 nan 8.230 nan 0.000 0.446 103 Q N -0.058 119.752 119.800 0.016 0.000 2.357 103 Q HA 0.172 4.510 4.340 -0.003 0.000 0.266 103 Q C 0.537 176.516 176.000 -0.035 0.000 1.021 103 Q CA -0.343 55.455 55.803 -0.008 0.000 0.784 103 Q CB 1.447 30.168 28.738 -0.028 0.000 1.243 103 Q HN 0.233 nan 8.270 nan 0.000 0.465 104 K N 1.356 121.741 120.400 -0.024 0.000 2.218 104 K HA -0.178 4.140 4.320 -0.003 0.000 0.205 104 K C 0.998 177.538 176.600 -0.099 0.000 1.046 104 K CA 0.884 57.139 56.287 -0.055 0.000 0.933 104 K CB 0.046 32.532 32.500 -0.024 0.000 0.728 104 K HN 0.242 nan 8.250 nan 0.000 0.454 105 K N 1.395 121.748 120.400 -0.078 0.000 2.097 105 K HA -0.065 4.254 4.320 -0.003 0.000 0.206 105 K C 1.169 177.695 176.600 -0.123 0.000 1.049 105 K CA 1.123 57.361 56.287 -0.081 0.000 0.933 105 K CB -0.327 32.140 32.500 -0.055 0.000 0.717 105 K HN 0.345 nan 8.250 nan 0.000 0.442 106 N N 0.793 119.400 118.700 -0.155 0.000 2.276 106 N HA 0.098 4.836 4.740 -0.003 0.000 0.212 106 N C 0.391 175.642 175.510 -0.431 0.000 1.127 106 N CA 0.003 52.933 53.050 -0.200 0.000 0.834 106 N CB 0.389 38.801 38.487 -0.126 0.000 1.014 106 N HN 0.180 nan 8.380 nan 0.000 0.491 107 I N 1.914 122.126 120.570 -0.596 0.000 2.692 107 I HA -0.083 4.086 4.170 -0.003 0.000 0.284 107 I C 0.166 175.886 176.117 -0.663 0.000 1.159 107 I CA 0.310 60.928 61.300 -1.137 0.000 1.423 107 I CB 0.402 37.997 38.000 -0.675 0.000 1.380 107 I HN 0.164 nan 8.210 nan 0.000 0.580 108 D N 1.803 121.829 120.400 -0.623 0.000 2.599 108 D HA 0.207 4.845 4.640 -0.003 0.000 0.252 108 D C -0.162 176.227 176.300 0.148 0.000 1.232 108 D CA -0.710 53.235 54.000 -0.092 0.000 0.819 108 D CB 1.220 42.047 40.800 0.044 0.000 1.401 108 D HN 0.355 nan 8.370 nan 0.000 0.429 109 S N -0.387 115.398 115.700 0.141 0.000 2.597 109 S HA 0.143 4.611 4.470 -0.003 0.000 0.224 109 S C 0.183 174.894 174.600 0.184 0.000 0.955 109 S CA -0.624 57.682 58.200 0.178 0.000 0.933 109 S CB -0.741 62.517 63.200 0.098 0.000 0.788 109 S HN 0.415 nan 8.310 nan 0.000 0.488 110 N N 4.147 122.965 118.700 0.196 0.000 2.415 110 N HA 0.271 5.009 4.740 -0.003 0.000 0.248 110 N C -2.654 172.858 175.510 0.004 0.000 1.271 110 N CA -1.150 51.932 53.050 0.054 0.000 0.913 110 N CB 0.240 38.700 38.487 -0.044 0.000 1.129 110 N HN 0.292 nan 8.380 nan 0.000 0.444 111 P HA 0.190 nan 4.420 nan 0.000 0.279 111 P C -1.290 175.809 177.300 -0.335 0.000 1.239 111 P CA 0.075 63.124 63.100 -0.084 0.000 0.789 111 P CB 0.368 32.040 31.700 -0.048 0.000 0.933 112 Y N 0.316 120.644 120.300 0.046 0.000 2.331 112 Y HA 0.196 4.745 4.550 -0.003 0.000 0.334 112 Y C 0.676 176.546 175.900 -0.051 0.000 0.960 112 Y CA -0.547 57.573 58.100 0.034 0.000 1.130 112 Y CB 1.292 39.710 38.460 -0.071 0.000 1.164 112 Y HN 0.293 nan 8.280 nan 0.000 0.458 113 D N 2.340 122.794 120.400 0.089 0.000 2.344 113 D HA -0.001 4.638 4.640 -0.003 0.000 0.253 113 D C 1.198 177.442 176.300 -0.092 0.000 1.255 113 D CA 0.332 54.347 54.000 0.025 0.000 0.894 113 D CB 1.175 42.024 40.800 0.082 0.000 1.067 113 D HN 0.801 nan 8.370 nan 0.000 0.492 114 T N 0.480 114.963 114.554 -0.119 0.000 2.962 114 T HA -0.140 4.209 4.350 -0.003 0.000 0.270 114 T C 1.089 175.755 174.700 -0.057 0.000 1.088 114 T CA 0.723 62.719 62.100 -0.172 0.000 1.127 114 T CB 0.192 69.030 68.868 -0.050 0.000 0.883 114 T HN 0.268 nan 8.240 nan 0.000 0.493 115 D N 1.414 121.807 120.400 -0.010 0.000 2.149 115 D HA 0.070 4.708 4.640 -0.003 0.000 0.201 115 D C 1.129 177.459 176.300 0.050 0.000 0.972 115 D CA 0.816 54.833 54.000 0.027 0.000 0.835 115 D CB 0.068 40.885 40.800 0.028 0.000 0.966 115 D HN 0.532 nan 8.370 nan 0.000 0.476 119 A N 0.471 123.394 122.820 0.173 0.000 1.898 119 A HA -0.053 4.266 4.320 -0.003 0.000 0.216 119 A C 1.791 179.497 177.584 0.204 0.000 1.181 119 A CA 2.078 54.211 52.037 0.160 0.000 0.620 119 A CB -0.499 18.579 19.000 0.130 0.000 0.819 119 A HN 0.629 nan 8.150 nan 0.000 0.442 120 E N -1.360 119.013 120.200 0.288 0.000 2.106 120 E HA -0.179 4.170 4.350 -0.003 0.000 0.192 120 E C 1.715 178.511 176.600 0.326 0.000 0.984 120 E CA 1.066 57.668 56.400 0.337 0.000 0.806 120 E CB -0.234 29.782 29.700 0.528 0.000 0.750 120 E HN 0.605 nan 8.360 nan 0.000 0.458 121 F N 1.067 121.145 119.950 0.213 0.000 2.095 121 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 121 F C 1.911 177.750 175.800 0.065 0.000 1.104 121 F CA 1.261 59.276 58.000 0.026 0.000 1.232 121 F CB -0.015 38.911 39.000 -0.123 0.000 0.987 121 F HN 0.063 nan 8.300 nan 0.000 0.475 122 I N 0.282 121.006 120.570 0.256 0.000 2.252 122 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 122 I C 2.353 178.491 176.117 0.036 0.000 1.102 122 I CA 1.336 62.725 61.300 0.149 0.000 1.385 122 I CB -1.596 36.485 38.000 0.136 0.000 1.064 122 I HN 0.267 nan 8.210 nan 0.000 0.414 123 Q N 1.006 120.826 119.800 0.033 0.000 2.135 123 Q HA -0.264 4.075 4.340 -0.003 0.000 0.204 123 Q C 2.214 178.162 176.000 -0.086 0.000 0.981 123 Q CA 2.054 57.857 55.803 -0.000 0.000 0.856 123 Q CB -0.214 28.543 28.738 0.031 0.000 0.902 123 Q HN 0.592 nan 8.270 nan 0.000 0.425 124 Q N -1.611 118.051 119.800 -0.230 0.000 2.163 124 Q HA -0.001 4.337 4.340 -0.003 0.000 0.198 124 Q C 0.612 176.298 176.000 -0.522 0.000 0.954 124 Q CA 1.125 56.637 55.803 -0.486 0.000 0.851 124 Q CB 0.086 28.309 28.738 -0.860 0.000 0.928 124 Q HN 0.480 nan 8.270 nan 0.000 0.459 125 F N 0.937 120.796 119.950 -0.152 0.000 2.654 125 F HA 0.255 4.781 4.527 -0.003 0.000 0.303 125 F C -0.143 175.671 175.800 0.022 0.000 1.099 125 F CA -1.052 56.897 58.000 -0.085 0.000 1.270 125 F CB 0.048 38.890 39.000 -0.263 0.000 1.024 125 F HN 0.088 nan 8.300 nan 0.000 0.548 126 N N -0.097 118.682 118.700 0.131 0.000 2.454 126 N HA -0.034 4.704 4.740 -0.003 0.000 0.254 126 N C 0.384 175.973 175.510 0.132 0.000 1.228 126 N CA 0.077 53.198 53.050 0.119 0.000 0.900 126 N CB 0.170 38.699 38.487 0.069 0.000 1.089 126 N HN 0.102 nan 8.380 nan 0.000 0.449 127 N N -0.842 117.930 118.700 0.120 0.000 2.815 127 N HA -0.205 4.533 4.740 -0.003 0.000 0.249 127 N C -1.559 174.082 175.510 0.219 0.000 1.114 127 N CA 0.808 53.936 53.050 0.130 0.000 0.717 127 N CB -1.027 37.531 38.487 0.118 0.000 1.074 127 N HN 0.850 nan 8.380 nan 0.000 0.555 128 Q N -0.601 119.324 119.800 0.209 0.000 2.413 128 Q HA 0.758 5.097 4.340 -0.003 0.000 0.276 128 Q C -0.540 175.511 176.000 0.085 0.000 1.099 128 Q CA -0.594 55.335 55.803 0.210 0.000 0.814 128 Q CB 1.761 30.613 28.738 0.191 0.000 1.379 128 Q HN 0.315 nan 8.270 nan 0.000 0.436 129 A N 1.613 124.433 122.820 -0.000 0.000 2.363 129 A HA 0.663 4.981 4.320 -0.003 0.000 0.270 129 A C -1.155 176.210 177.584 -0.365 0.000 1.121 129 A CA 0.096 52.123 52.037 -0.016 0.000 0.800 129 A CB 0.057 19.182 19.000 0.210 0.000 1.052 129 A HN 0.535 nan 8.150 nan 0.000 0.493 130 F N 0.591 120.516 119.950 -0.042 0.000 2.578 130 F HA 0.539 5.064 4.527 -0.003 0.000 0.311 130 F C 0.458 176.205 175.800 -0.089 0.000 1.094 130 F CA -0.072 57.851 58.000 -0.129 0.000 0.923 130 F CB 2.734 41.650 39.000 -0.140 0.000 1.230 130 F HN 0.497 nan 8.300 nan 0.000 0.450 131 S N 0.923 116.624 115.700 0.002 0.000 2.566 131 S HA 0.607 5.075 4.470 -0.003 0.000 0.298 131 S C -0.863 173.747 174.600 0.018 0.000 1.083 131 S CA -0.823 57.407 58.200 0.050 0.000 0.978 131 S CB 2.175 65.475 63.200 0.167 0.000 1.073 131 S HN 0.302 nan 8.310 nan 0.000 0.491 132 V N 2.226 122.166 119.914 0.044 0.000 2.673 132 V HA 0.381 4.500 4.120 -0.003 0.000 0.303 132 V C 1.488 177.621 176.094 0.064 0.000 1.046 132 V CA 1.624 63.937 62.300 0.021 0.000 1.126 132 V CB 0.157 31.993 31.823 0.022 0.000 0.934 132 V HN 1.320 nan 8.190 nan 0.000 0.487 133 G N 3.267 112.079 108.800 0.019 0.000 2.225 133 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.254 133 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.254 133 G C 0.355 175.221 174.900 -0.057 0.000 0.988 133 G CA 0.413 45.557 45.100 0.074 0.000 0.625 133 G HN 0.803 nan 8.290 nan 0.000 0.527 134 Q N 0.788 120.373 119.800 -0.358 0.000 2.337 134 Q HA 0.487 4.826 4.340 -0.003 0.000 0.270 134 Q C 0.170 175.775 176.000 -0.658 0.000 1.002 134 Q CA 0.282 55.386 55.803 -1.166 0.000 0.888 134 Q CB 0.244 28.241 28.738 -1.235 0.000 1.222 134 Q HN 0.590 nan 8.270 nan 0.000 0.400 135 Q N 3.459 122.862 119.800 -0.662 0.000 2.274 135 Q HA 0.694 5.032 4.340 -0.003 0.000 0.260 135 Q C -0.952 174.959 176.000 -0.148 0.000 0.974 135 Q CA -0.562 55.110 55.803 -0.218 0.000 0.876 135 Q CB 1.677 30.394 28.738 -0.035 0.000 1.297 135 Q HN 0.644 nan 8.270 nan 0.000 0.446 136 L N -1.915 119.294 121.223 -0.023 0.000 2.765 136 L HA 0.851 5.189 4.340 -0.003 0.000 0.263 136 L C -1.099 175.863 176.870 0.154 0.000 1.068 136 L CA -1.385 53.486 54.840 0.052 0.000 0.903 136 L CB 1.190 43.252 42.059 0.004 0.000 1.512 136 L HN 0.405 nan 8.230 nan 0.000 0.404 137 V N -1.098 118.947 119.914 0.219 0.000 2.667 137 V HA 0.685 4.803 4.120 -0.003 0.000 0.308 137 V C -0.949 175.433 176.094 0.480 0.000 1.048 137 V CA -0.440 62.035 62.300 0.292 0.000 0.928 137 V CB 1.555 33.508 31.823 0.216 0.000 1.004 137 V HN 0.802 nan 8.190 nan 0.000 0.444 138 F N 2.981 123.130 119.950 0.332 0.000 2.536 138 F HA 0.671 5.197 4.527 -0.003 0.000 0.322 138 F C 0.052 176.088 175.800 0.394 0.000 1.144 138 F CA -0.449 57.806 58.000 0.426 0.000 0.924 138 F CB 2.025 41.309 39.000 0.473 0.000 1.181 138 F HN 0.736 nan 8.300 nan 0.000 0.438 139 S N 6.891 122.589 115.700 -0.003 0.000 2.438 139 S HA 0.489 4.957 4.470 -0.003 0.000 0.293 139 S C -1.312 173.059 174.600 -0.382 0.000 1.141 139 S CA -0.348 57.785 58.200 -0.111 0.000 1.080 139 S CB 0.357 63.549 63.200 -0.013 0.000 0.978 139 S HN 0.544 nan 8.310 nan 0.000 0.479 140 F N 6.279 125.997 119.950 -0.387 0.000 2.539 140 F HA 0.475 5.000 4.527 -0.003 0.000 0.328 140 F C 0.308 176.098 175.800 -0.016 0.000 1.148 140 F CA -0.725 57.062 58.000 -0.356 0.000 0.940 140 F CB 0.688 39.370 39.000 -0.530 0.000 1.194 140 F HN 0.735 nan 8.300 nan 0.000 0.438 141 N N 5.481 123.827 118.700 -0.591 0.000 2.725 141 N HA -0.233 4.506 4.740 -0.003 0.000 0.251 141 N C -0.332 175.084 175.510 -0.156 0.000 1.031 141 N CA 1.443 54.227 53.050 -0.443 0.000 0.720 141 N CB -0.683 37.422 38.487 -0.636 0.000 0.930 141 N HN 0.942 nan 8.380 nan 0.000 0.543 142 D N -2.756 117.582 120.400 -0.104 0.000 3.077 142 D HA -0.219 4.420 4.640 -0.003 0.000 0.217 142 D C 0.204 176.495 176.300 -0.015 0.000 1.162 142 D CA 1.417 55.389 54.000 -0.047 0.000 0.943 142 D CB -0.476 40.299 40.800 -0.042 0.000 1.122 142 D HN 0.517 nan 8.370 nan 0.000 0.413 143 K N 0.394 120.806 120.400 0.021 0.000 2.221 143 K HA 0.580 4.898 4.320 -0.003 0.000 0.258 143 K C -0.415 176.102 176.600 -0.138 0.000 0.944 143 K CA -0.522 55.749 56.287 -0.028 0.000 0.823 143 K CB 1.180 33.738 32.500 0.096 0.000 1.113 143 K HN -0.037 nan 8.250 nan 0.000 0.431 144 L N 5.152 126.219 121.223 -0.260 0.000 2.289 144 L HA 0.492 4.830 4.340 -0.003 0.000 0.285 144 L C -0.749 175.848 176.870 -0.455 0.000 1.049 144 L CA -0.626 54.099 54.840 -0.193 0.000 0.804 144 L CB 0.472 42.492 42.059 -0.065 0.000 1.195 144 L HN 0.532 nan 8.230 nan 0.000 0.428 145 F N 0.285 120.271 119.950 0.060 0.000 2.546 145 F HA 0.622 5.147 4.527 -0.003 0.000 0.320 145 F C 0.761 176.640 175.800 0.131 0.000 1.076 145 F CA -0.755 57.276 58.000 0.052 0.000 0.928 145 F CB 1.928 40.934 39.000 0.011 0.000 1.189 145 F HN 0.361 nan 8.300 nan 0.000 0.465 146 G N 2.584 111.540 108.800 0.259 0.000 2.332 146 G HA2 0.657 4.615 3.960 -0.003 0.000 0.310 146 G HA3 0.657 4.615 3.960 -0.003 0.000 0.310 146 G C -1.256 173.762 174.900 0.197 0.000 1.123 146 G CA -0.532 44.687 45.100 0.199 0.000 0.873 146 G HN 0.530 nan 8.290 nan 0.000 0.460 147 L N 1.619 122.945 121.223 0.171 0.000 2.342 147 L HA 0.643 4.981 4.340 -0.003 0.000 0.271 147 L C -0.873 176.014 176.870 0.029 0.000 1.008 147 L CA -1.147 53.762 54.840 0.115 0.000 0.818 147 L CB 2.271 44.413 42.059 0.139 0.000 1.296 147 L HN 0.391 nan 8.230 nan 0.000 0.427 148 L N 2.630 123.845 121.223 -0.014 0.000 2.441 148 L HA 0.484 4.823 4.340 -0.003 0.000 0.270 148 L C -0.785 176.027 176.870 -0.097 0.000 0.973 148 L CA -0.322 54.486 54.840 -0.053 0.000 0.842 148 L CB 1.937 43.984 42.059 -0.019 0.000 1.239 148 L HN 0.247 nan 8.230 nan 0.000 0.406 149 V N 6.622 126.460 119.914 -0.125 0.000 2.446 149 V HA 0.238 4.356 4.120 -0.003 0.000 0.276 149 V C 0.975 177.007 176.094 -0.105 0.000 1.030 149 V CA -0.219 61.994 62.300 -0.144 0.000 1.033 149 V CB 0.506 32.256 31.823 -0.121 0.000 0.993 149 V HN 0.784 nan 8.190 nan 0.000 0.477 150 K N 2.679 123.007 120.400 -0.119 0.000 2.244 150 K HA 0.243 4.562 4.320 -0.003 0.000 0.200 150 K C 0.254 176.807 176.600 -0.078 0.000 1.052 150 K CA 0.453 56.690 56.287 -0.083 0.000 0.980 150 K CB 0.429 32.878 32.500 -0.085 0.000 0.838 150 K HN 0.818 nan 8.250 nan 0.000 0.481 151 D N -0.910 119.425 120.400 -0.109 0.000 2.717 151 D HA 0.435 5.074 4.640 -0.003 0.000 0.223 151 D C -1.595 174.636 176.300 -0.114 0.000 1.240 151 D CA -0.493 53.452 54.000 -0.093 0.000 0.801 151 D CB 1.686 42.433 40.800 -0.088 0.000 1.556 151 D HN -0.129 nan 8.370 nan 0.000 0.462 152 I N 1.850 122.371 120.570 -0.081 0.000 2.569 152 I HA 0.373 4.541 4.170 -0.003 0.000 0.290 152 I C -0.726 175.356 176.117 -0.058 0.000 1.088 152 I CA -0.664 60.588 61.300 -0.080 0.000 1.047 152 I CB 2.193 40.165 38.000 -0.047 0.000 1.237 152 I HN 0.261 nan 8.210 nan 0.000 0.421 153 E N 3.889 124.048 120.200 -0.067 0.000 2.222 153 E HA 0.693 5.041 4.350 -0.003 0.000 0.267 153 E C -0.579 175.995 176.600 -0.043 0.000 0.884 153 E CA -0.769 55.602 56.400 -0.050 0.000 0.764 153 E CB 2.609 32.275 29.700 -0.057 0.000 1.169 153 E HN 0.696 nan 8.360 nan 0.000 0.413 157 P HA 0.346 nan 4.420 nan 0.000 0.274 157 P C -0.230 177.068 177.300 -0.004 0.000 1.256 157 P CA -0.522 62.576 63.100 -0.004 0.000 0.795 157 P CB 0.357 32.056 31.700 -0.002 0.000 1.038 158 S N -0.219 115.480 115.700 -0.002 0.000 2.596 158 S HA 0.037 4.505 4.470 -0.003 0.000 0.260 158 S C 1.160 175.759 174.600 -0.002 0.000 1.336 158 S CA -0.475 57.724 58.200 -0.002 0.000 0.993 158 S CB 0.152 63.352 63.200 0.001 0.000 0.923 158 S HN 0.381 nan 8.310 nan 0.000 0.567 159 I N 0.639 121.208 120.570 -0.002 0.000 2.454 159 I HA -0.043 4.126 4.170 -0.003 0.000 0.254 159 I C 1.829 177.946 176.117 -0.001 0.000 1.156 159 I CA 1.110 62.409 61.300 -0.002 0.000 1.433 159 I CB -0.523 37.476 38.000 -0.002 0.000 1.082 159 I HN 0.721 nan 8.210 nan 0.000 0.432 160 L N -0.428 120.795 121.223 0.000 0.000 2.551 160 L HA -0.053 4.285 4.340 -0.003 0.000 0.228 160 L C 0.901 177.772 176.870 0.001 0.000 1.153 160 L CA 0.750 55.590 54.840 0.001 0.000 0.851 160 L CB -0.589 41.471 42.059 0.002 0.000 0.959 160 L HN 0.170 nan 8.230 nan 0.000 0.451 170 Q N 3.631 123.423 119.800 -0.015 0.000 2.256 170 Q HA 0.298 4.636 4.340 -0.003 0.000 0.254 170 Q C -0.874 175.118 176.000 -0.012 0.000 0.916 170 Q CA -0.487 55.310 55.803 -0.010 0.000 0.932 170 Q CB 1.195 29.931 28.738 -0.003 0.000 1.207 170 Q HN 0.351 nan 8.270 nan 0.000 0.426 171 K N 4.552 124.945 120.400 -0.012 0.000 2.205 171 K HA 0.421 4.740 4.320 -0.003 0.000 0.279 171 K C -0.215 176.383 176.600 -0.002 0.000 1.027 171 K CA -0.306 55.973 56.287 -0.014 0.000 0.932 171 K CB 0.795 33.285 32.500 -0.017 0.000 1.032 171 K HN 0.577 nan 8.250 nan 0.000 0.466 172 I N -1.124 119.447 120.570 0.002 0.000 2.785 172 I HA 0.315 4.483 4.170 -0.003 0.000 0.302 172 I C 0.212 176.343 176.117 0.023 0.000 1.069 172 I CA -0.888 60.424 61.300 0.020 0.000 1.045 172 I CB 2.185 40.209 38.000 0.039 0.000 1.236 172 I HN 0.557 nan 8.210 nan 0.000 0.429 173 E N 1.698 121.917 120.200 0.032 0.000 2.170 173 E HA 0.097 4.445 4.350 -0.003 0.000 0.191 173 E C 0.086 176.718 176.600 0.053 0.000 0.981 173 E CA 0.738 57.157 56.400 0.032 0.000 0.830 173 E CB 0.821 30.533 29.700 0.019 0.000 0.775 173 E HN 0.445 nan 8.360 nan 0.000 0.470 174 V N -0.157 119.805 119.914 0.081 0.000 2.888 174 V HA 0.763 4.881 4.120 -0.003 0.000 0.309 174 V C -0.822 175.403 176.094 0.218 0.000 1.114 174 V CA -0.265 62.112 62.300 0.128 0.000 0.940 174 V CB 1.737 33.608 31.823 0.080 0.000 1.021 174 V HN 0.141 nan 8.190 nan 0.000 0.426 175 G N 3.986 112.919 108.800 0.223 0.000 2.682 175 G HA2 0.614 4.573 3.960 -0.003 0.000 0.290 175 G HA3 0.614 4.573 3.960 -0.003 0.000 0.290 175 G C -2.243 172.586 174.900 -0.118 0.000 1.425 175 G CA -0.822 44.355 45.100 0.127 0.000 0.807 175 G HN 1.070 nan 8.290 nan 0.000 0.482 176 L N 0.953 121.918 121.223 -0.431 0.000 2.287 176 L HA 0.671 5.009 4.340 -0.003 0.000 0.287 176 L C -0.070 176.694 176.870 -0.178 0.000 1.022 176 L CA -0.648 53.863 54.840 -0.549 0.000 0.814 176 L CB 1.685 43.167 42.059 -0.961 0.000 1.217 176 L HN 0.298 nan 8.230 nan 0.000 0.420 177 V N 6.183 126.094 119.914 -0.005 0.000 2.555 177 V HA 0.371 4.490 4.120 -0.003 0.000 0.286 177 V C 0.264 176.373 176.094 0.024 0.000 1.044 177 V CA 0.107 62.434 62.300 0.046 0.000 1.026 177 V CB 1.140 33.057 31.823 0.156 0.000 0.981 177 V HN 0.688 nan 8.190 nan 0.000 0.480 178 V N 2.505 122.422 119.914 0.005 0.000 3.164 178 V HA 0.816 4.934 4.120 -0.003 0.000 0.313 178 V C 1.273 177.380 176.094 0.023 0.000 1.188 178 V CA 0.036 62.342 62.300 0.010 0.000 1.058 178 V CB 1.151 32.966 31.823 -0.013 0.000 1.110 178 V HN 0.699 nan 8.190 nan 0.000 0.453 179 G N 1.396 110.210 108.800 0.023 0.000 2.475 179 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.220 179 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.220 179 G C 0.753 175.664 174.900 0.019 0.000 1.125 179 G CA 1.259 46.375 45.100 0.026 0.000 0.755 179 G HN 1.057 nan 8.290 nan 0.000 0.565 180 N N -0.128 118.576 118.700 0.007 0.000 2.251 180 N HA 0.152 4.891 4.740 -0.003 0.000 0.217 180 N C 0.189 175.690 175.510 -0.014 0.000 1.124 180 N CA -0.305 52.744 53.050 -0.001 0.000 0.843 180 N CB 0.134 38.618 38.487 -0.004 0.000 1.024 180 N HN 0.002 nan 8.380 nan 0.000 0.501 181 S N 0.611 116.302 115.700 -0.015 0.000 2.576 181 S HA 0.150 4.619 4.470 -0.003 0.000 0.276 181 S C 0.054 174.618 174.600 -0.059 0.000 1.339 181 S CA -0.380 57.795 58.200 -0.041 0.000 1.039 181 S CB 0.872 64.048 63.200 -0.039 0.000 0.902 181 S HN 0.311 nan 8.310 nan 0.000 0.516 182 Q N 1.148 120.888 119.800 -0.100 0.000 2.312 182 Q HA 0.613 4.951 4.340 -0.003 0.000 0.263 182 Q C -1.231 174.629 176.000 -0.234 0.000 0.995 182 Q CA -0.639 55.087 55.803 -0.130 0.000 0.853 182 Q CB 1.907 30.580 28.738 -0.108 0.000 1.300 182 Q HN 0.379 nan 8.270 nan 0.000 0.448 183 V N 1.238 120.965 119.914 -0.311 0.000 2.604 183 V HA 0.810 4.928 4.120 -0.003 0.000 0.305 183 V C -0.842 174.916 176.094 -0.560 0.000 1.043 183 V CA -0.666 61.286 62.300 -0.580 0.000 0.888 183 V CB 1.791 33.045 31.823 -0.949 0.000 0.995 183 V HN 0.846 nan 8.190 nan 0.000 0.429 184 A N 4.256 126.699 122.820 -0.628 0.000 2.355 184 A HA 0.916 5.234 4.320 -0.003 0.000 0.317 184 A C -1.226 176.007 177.584 -0.584 0.000 1.094 184 A CA -0.369 51.408 52.037 -0.433 0.000 0.764 184 A CB 0.886 19.733 19.000 -0.255 0.000 1.230 184 A HN 0.593 nan 8.150 nan 0.000 0.448 185 F N 0.741 120.550 119.950 -0.234 0.000 2.470 185 F HA 0.591 5.116 4.527 -0.003 0.000 0.329 185 F C 0.685 176.387 175.800 -0.163 0.000 1.072 185 F CA -0.139 57.723 58.000 -0.231 0.000 0.989 185 F CB 2.074 40.920 39.000 -0.256 0.000 1.193 185 F HN 0.691 nan 8.300 nan 0.000 0.481 186 E N 1.027 121.261 120.200 0.056 0.000 2.290 186 E HA 0.345 4.693 4.350 -0.003 0.000 0.274 186 E C -1.638 174.969 176.600 0.011 0.000 0.889 186 E CA -1.307 55.099 56.400 0.010 0.000 0.760 186 E CB 1.859 31.544 29.700 -0.024 0.000 1.206 186 E HN 0.621 nan 8.360 nan 0.000 0.419 187 K N 1.755 122.156 120.400 0.002 0.000 2.319 187 K HA 0.505 4.824 4.320 -0.003 0.000 0.265 187 K C -0.015 176.594 176.600 0.015 0.000 1.000 187 K CA -0.382 55.905 56.287 0.001 0.000 0.943 187 K CB 0.918 33.420 32.500 0.004 0.000 0.950 187 K HN 0.513 nan 8.250 nan 0.000 0.485 188 A N 2.433 125.269 122.820 0.026 0.000 2.386 188 A HA 0.074 4.392 4.320 -0.003 0.000 0.248 188 A C -0.137 177.469 177.584 0.036 0.000 1.082 188 A CA -0.486 51.571 52.037 0.032 0.000 0.789 188 A CB 0.066 19.094 19.000 0.046 0.000 1.025 188 A HN 0.812 nan 8.150 nan 0.000 0.490 189 E N 1.723 121.942 120.200 0.031 0.000 2.502 189 E HA -0.061 4.287 4.350 -0.003 0.000 0.261 189 E C 0.141 176.766 176.600 0.041 0.000 0.974 189 E CA 0.714 57.133 56.400 0.031 0.000 0.936 189 E CB -0.006 29.709 29.700 0.026 0.000 0.926 189 E HN 0.650 nan 8.360 nan 0.000 0.459 190 N N 0.051 118.776 118.700 0.042 0.000 2.753 190 N HA -0.204 4.534 4.740 -0.003 0.000 0.251 190 N C -0.108 175.441 175.510 0.066 0.000 1.097 190 N CA 1.201 54.280 53.050 0.048 0.000 0.786 190 N CB -1.393 37.118 38.487 0.041 0.000 1.137 190 N HN 0.382 nan 8.380 nan 0.000 0.566 191 S N 0.055 115.801 115.700 0.077 0.000 2.580 191 S HA 0.387 4.856 4.470 -0.003 0.000 0.274 191 S C 1.284 175.964 174.600 0.134 0.000 1.329 191 S CA 0.224 58.493 58.200 0.114 0.000 1.036 191 S CB 0.924 64.186 63.200 0.102 0.000 0.919 191 S HN 0.343 nan 8.310 nan 0.000 0.515 192 S N 4.287 120.104 115.700 0.196 0.000 2.577 192 S HA 0.175 4.643 4.470 -0.003 0.000 0.219 192 S C 0.294 175.074 174.600 0.299 0.000 0.962 192 S CA -0.472 57.848 58.200 0.199 0.000 0.921 192 S CB -0.381 62.913 63.200 0.158 0.000 0.789 192 S HN 0.624 nan 8.310 nan 0.000 0.497 193 L N 3.578 124.982 121.223 0.302 0.000 2.462 193 L HA 0.277 4.615 4.340 -0.003 0.000 0.272 193 L C 0.191 177.160 176.870 0.166 0.000 1.166 193 L CA 0.259 55.232 54.840 0.221 0.000 0.880 193 L CB -0.071 41.929 42.059 -0.098 0.000 1.142 193 L HN 0.393 nan 8.230 nan 0.000 0.473 194 N N 5.996 124.843 118.700 0.246 0.000 2.500 194 N HA 0.273 5.011 4.740 -0.003 0.000 0.236 194 N C -1.244 174.362 175.510 0.160 0.000 1.022 194 N CA -0.582 52.577 53.050 0.182 0.000 0.935 194 N CB 0.397 38.998 38.487 0.189 0.000 1.147 194 N HN 0.605 nan 8.380 nan 0.000 0.512 195 L N 5.410 126.675 121.223 0.071 0.000 2.289 195 L HA 0.538 4.876 4.340 -0.003 0.000 0.285 195 L C 0.323 177.204 176.870 0.019 0.000 1.049 195 L CA -0.836 54.018 54.840 0.023 0.000 0.804 195 L CB 1.188 43.225 42.059 -0.036 0.000 1.195 195 L HN 0.500 nan 8.230 nan 0.000 0.428 196 I N -0.455 120.121 120.570 0.010 0.000 3.067 196 I HA 1.041 5.209 4.170 -0.003 0.000 0.312 196 I C 0.260 176.375 176.117 -0.003 0.000 1.073 196 I CA -0.654 60.650 61.300 0.007 0.000 1.016 196 I CB 2.197 40.203 38.000 0.010 0.000 1.227 196 I HN 0.662 nan 8.210 nan 0.000 0.456 197 G N 2.550 111.350 108.800 0.001 0.000 2.592 197 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.684 197 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.684 197 G C -0.303 174.598 174.900 0.001 0.000 1.291 197 G CA -0.182 44.919 45.100 0.001 0.000 0.891 197 G HN 0.850 nan 8.290 nan 0.000 0.544 198 K N 0.059 120.460 120.400 0.002 0.000 2.393 198 K HA 0.409 4.727 4.320 -0.003 0.000 0.193 198 K C 1.646 178.243 176.600 -0.005 0.000 1.026 198 K CA 0.699 56.984 56.287 -0.003 0.000 1.064 198 K CB 0.602 33.099 32.500 -0.005 0.000 0.833 198 K HN 0.833 nan 8.250 nan 0.000 0.521 199 A N 2.432 125.258 122.820 0.009 0.000 3.135 199 A HA 0.112 4.430 4.320 -0.003 0.000 0.253 199 A C -0.416 177.191 177.584 0.039 0.000 1.638 199 A CA -0.043 52.004 52.037 0.015 0.000 1.295 199 A CB -0.341 18.696 19.000 0.062 0.000 1.106 199 A HN 0.067 nan 8.150 nan 0.000 0.648 200 K N 0.018 120.418 120.400 0.001 0.000 2.433 200 K HA 0.817 5.136 4.320 -0.003 0.000 0.252 200 K C -0.548 176.032 176.600 -0.033 0.000 1.015 200 K CA -0.183 56.105 56.287 0.002 0.000 0.860 200 K CB 2.068 34.572 32.500 0.008 0.000 1.359 200 K HN 0.609 nan 8.250 nan 0.000 0.452 201 T N 0.000 114.534 114.554 -0.033 0.000 3.816 201 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 201 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 201 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658