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 1bh5_1_B DATA FIRST_RESID 2 DATA SEQUENCE EPQPPSGGLT DEAALSCCSD ADPSTKDFLL QETMLRVKDP KKSLDFYTRV DATA SEQUENCE LGMTLIQKCD FPIMKFSLYF LAYEDKNDIP KEKDEKIAWA LSRKATLELT DATA SEQUENCE HNWGTEDDET QSYHNGNSDP RGFGHIGIAV PDVYSACKRF EELGVKFVKK DATA SEQUENCE PDDGKMKGLA FIQDPDGYWI QILNPNKMAT LM 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.701 29.700 0.001 0.000 0.812 3 P HA 0.168 nan 4.420 nan 0.000 0.276 3 P C -0.838 176.463 177.300 0.002 0.000 1.235 3 P CA -0.130 62.971 63.100 0.001 0.000 0.772 3 P CB 1.015 32.716 31.700 0.001 0.000 0.871 4 Q N 3.567 123.368 119.800 0.002 0.000 2.300 4 Q HA 0.104 4.444 4.340 0.000 0.000 0.280 4 Q C -1.704 174.297 176.000 0.002 0.000 1.033 4 Q CA -1.271 54.533 55.803 0.002 0.000 0.903 4 Q CB 0.232 28.971 28.738 0.002 0.000 1.195 4 Q HN 0.358 nan 8.270 nan 0.000 0.386 5 P HA 0.153 nan 4.420 nan 0.000 0.269 5 P C -2.499 174.803 177.300 0.003 0.000 1.209 5 P CA -0.966 62.135 63.100 0.003 0.000 0.776 5 P CB -0.316 31.386 31.700 0.003 0.000 0.876 6 P HA 0.032 nan 4.420 nan 0.000 0.267 6 P C -0.350 176.952 177.300 0.004 0.000 1.200 6 P CA 0.126 63.228 63.100 0.003 0.000 0.772 6 P CB 0.225 31.928 31.700 0.004 0.000 0.855 7 S N 0.672 116.374 115.700 0.004 0.000 2.565 7 S HA 0.512 4.982 4.470 0.000 0.000 0.276 7 S C 0.905 175.508 174.600 0.005 0.000 1.326 7 S CA -0.085 58.117 58.200 0.004 0.000 1.045 7 S CB 1.144 64.346 63.200 0.004 0.000 0.918 7 S HN 0.728 nan 8.310 nan 0.000 0.505 8 G N 1.073 109.876 108.800 0.006 0.000 3.099 8 G HA2 0.699 4.659 3.960 0.000 0.000 0.151 8 G HA3 0.699 4.659 3.960 0.000 0.000 0.151 8 G C 0.085 174.990 174.900 0.007 0.000 1.265 8 G CA -0.503 44.601 45.100 0.007 0.000 0.981 8 G HN 0.889 nan 8.290 nan 0.000 0.601 9 G N -1.085 107.720 108.800 0.009 0.000 2.477 9 G HA2 0.510 4.470 3.960 0.000 0.000 0.304 9 G HA3 0.510 4.470 3.960 0.000 0.000 0.304 9 G C -0.087 174.818 174.900 0.009 0.000 1.175 9 G CA -0.689 44.417 45.100 0.009 0.000 0.907 9 G HN 0.509 nan 8.290 nan 0.000 0.509 10 L N 0.531 121.759 121.223 0.009 0.000 2.467 10 L HA 0.253 4.593 4.340 0.000 0.000 0.270 10 L C 1.546 178.421 176.870 0.008 0.000 1.205 10 L CA -0.619 54.226 54.840 0.008 0.000 0.828 10 L CB 0.527 42.590 42.059 0.007 0.000 1.101 10 L HN 0.697 nan 8.230 nan 0.000 0.479 11 T N -2.999 111.559 114.554 0.007 0.000 2.788 11 T HA 0.074 4.424 4.350 0.000 0.000 0.287 11 T C 0.670 175.375 174.700 0.008 0.000 1.007 11 T CA -0.764 61.341 62.100 0.008 0.000 1.005 11 T CB 0.961 69.833 68.868 0.007 0.000 1.012 11 T HN 0.501 nan 8.240 nan 0.000 0.530 12 D N 0.606 121.011 120.400 0.008 0.000 2.123 12 D HA -0.080 4.560 4.640 0.000 0.000 0.196 12 D C 2.027 178.331 176.300 0.007 0.000 0.992 12 D CA 1.400 55.405 54.000 0.008 0.000 0.833 12 D CB -0.278 40.528 40.800 0.009 0.000 0.954 12 D HN 0.709 nan 8.370 nan 0.000 0.455 13 E N 0.638 120.842 120.200 0.006 0.000 2.058 13 E HA -0.099 4.251 4.350 0.000 0.000 0.194 13 E C 2.042 178.645 176.600 0.004 0.000 0.997 13 E CA 1.325 57.728 56.400 0.005 0.000 0.801 13 E CB -0.452 29.251 29.700 0.004 0.000 0.746 13 E HN 0.268 nan 8.360 nan 0.000 0.450 14 A N 0.723 123.545 122.820 0.005 0.000 1.972 14 A HA -0.054 4.266 4.320 0.000 0.000 0.219 14 A C 2.317 179.904 177.584 0.005 0.000 1.169 14 A CA 1.800 53.839 52.037 0.004 0.000 0.635 14 A CB -0.708 18.294 19.000 0.005 0.000 0.810 14 A HN 0.278 nan 8.150 nan 0.000 0.446 15 A N -0.538 122.285 122.820 0.006 0.000 1.873 15 A HA 0.034 4.354 4.320 0.000 0.000 0.215 15 A C 2.132 179.720 177.584 0.005 0.000 1.186 15 A CA 1.403 53.444 52.037 0.006 0.000 0.616 15 A CB -0.551 18.454 19.000 0.008 0.000 0.823 15 A HN 0.430 nan 8.150 nan 0.000 0.442 16 L N 0.591 121.817 121.223 0.005 0.000 2.083 16 L HA -0.176 4.164 4.340 0.000 0.000 0.209 16 L C 2.962 179.834 176.870 0.002 0.000 1.083 16 L CA 1.698 56.541 54.840 0.004 0.000 0.752 16 L CB -0.261 41.800 42.059 0.004 0.000 0.899 16 L HN 0.597 nan 8.230 nan 0.000 0.433 17 S N -2.096 113.605 115.700 0.002 0.000 2.469 17 S HA -0.195 4.275 4.470 0.000 0.000 0.238 17 S C 1.689 176.290 174.600 0.001 0.000 0.998 17 S CA 1.116 59.317 58.200 0.002 0.000 0.957 17 S CB -0.950 62.251 63.200 0.002 0.000 0.764 17 S HN 0.487 nan 8.310 nan 0.000 0.514 18 C N 1.186 120.487 119.300 0.002 0.000 2.791 18 C HA 0.467 4.927 4.460 0.000 0.000 0.270 18 C C 0.872 175.863 174.990 0.002 0.000 1.257 18 C CA -1.159 57.860 59.018 0.002 0.000 1.699 18 C CB -1.799 25.943 27.740 0.003 0.000 1.904 18 C HN 0.588 nan 8.230 nan 0.000 0.603 19 C N 1.871 121.171 119.300 0.001 0.000 2.319 19 C HA 0.597 5.057 4.460 0.000 0.000 0.335 19 C C 0.574 175.562 174.990 -0.003 0.000 1.274 19 C CA -0.077 58.941 59.018 0.000 0.000 1.806 19 C CB 0.140 27.881 27.740 0.001 0.000 2.329 19 C HN 0.524 nan 8.230 nan 0.000 0.524 20 S N 1.840 117.537 115.700 -0.005 0.000 2.537 20 S HA 0.355 4.825 4.470 0.000 0.000 0.301 20 S C -0.594 173.997 174.600 -0.014 0.000 1.092 20 S CA -0.587 57.608 58.200 -0.009 0.000 1.048 20 S CB 0.892 64.085 63.200 -0.011 0.000 1.053 20 S HN 0.706 nan 8.310 nan 0.000 0.501 21 D N 2.151 122.540 120.400 -0.017 0.000 2.449 21 D HA 0.230 4.870 4.640 0.000 0.000 0.236 21 D C 0.334 176.613 176.300 -0.035 0.000 1.149 21 D CA 0.256 54.242 54.000 -0.023 0.000 0.878 21 D CB 0.467 41.254 40.800 -0.022 0.000 1.198 21 D HN 0.640 nan 8.370 nan 0.000 0.446 22 A N 2.047 124.839 122.820 -0.045 0.000 2.520 22 A HA 0.054 4.374 4.320 0.000 0.000 0.245 22 A C 0.338 177.872 177.584 -0.084 0.000 1.072 22 A CA -0.210 51.783 52.037 -0.073 0.000 0.761 22 A CB 0.040 18.987 19.000 -0.088 0.000 1.004 22 A HN 0.559 nan 8.150 nan 0.000 0.499 23 D N 2.469 122.808 120.400 -0.102 0.000 2.399 23 D HA 0.264 4.904 4.640 0.000 0.000 0.241 23 D C -1.466 174.754 176.300 -0.133 0.000 1.133 23 D CA -1.024 52.916 54.000 -0.100 0.000 0.890 23 D CB 0.845 41.586 40.800 -0.099 0.000 1.201 23 D HN 0.237 nan 8.370 nan 0.000 0.432 24 P HA -0.132 nan 4.420 nan 0.000 0.221 24 P C 0.962 178.186 177.300 -0.127 0.000 1.145 24 P CA 0.873 63.915 63.100 -0.097 0.000 0.795 24 P CB -0.018 31.646 31.700 -0.060 0.000 0.775 25 S N -1.353 114.263 115.700 -0.140 0.000 2.474 25 S HA -0.099 4.371 4.470 0.000 0.000 0.235 25 S C 1.661 176.033 174.600 -0.380 0.000 0.997 25 S CA 1.511 59.619 58.200 -0.152 0.000 0.949 25 S CB -1.770 61.383 63.200 -0.080 0.000 0.766 25 S HN 0.308 nan 8.310 nan 0.000 0.517 26 T N -1.872 112.315 114.554 -0.610 0.000 3.122 26 T HA 0.337 4.687 4.350 0.000 0.000 0.250 26 T C 1.243 175.511 174.700 -0.719 0.000 1.067 26 T CA 0.181 61.475 62.100 -1.343 0.000 0.966 26 T CB 0.021 68.236 68.868 -1.087 0.000 1.002 26 T HN 0.273 nan 8.240 nan 0.000 0.542 27 K N 2.369 122.566 120.400 -0.338 0.000 2.066 27 K HA -0.224 4.096 4.320 0.000 0.000 0.221 27 K C 1.038 177.605 176.600 -0.054 0.000 1.056 27 K CA 2.350 58.550 56.287 -0.145 0.000 0.950 27 K CB -0.566 31.885 32.500 -0.081 0.000 0.726 27 K HN 0.299 nan 8.250 nan 0.000 0.456 28 D N -0.882 119.536 120.400 0.030 0.000 2.368 28 D HA 0.080 4.720 4.640 0.000 0.000 0.218 28 D C -0.430 176.015 176.300 0.242 0.000 1.112 28 D CA -0.135 53.931 54.000 0.110 0.000 0.834 28 D CB -0.049 40.808 40.800 0.096 0.000 0.953 28 D HN 0.011 nan 8.370 nan 0.000 0.505 29 F N 1.511 121.454 119.950 -0.010 0.000 2.602 29 F HA 0.181 4.708 4.527 0.000 0.000 0.367 29 F C 0.778 176.569 175.800 -0.014 0.000 1.126 29 F CA -0.871 57.122 58.000 -0.013 0.000 1.321 29 F CB -0.083 38.911 39.000 -0.010 0.000 1.094 29 F HN -0.153 nan 8.300 nan 0.000 0.594 30 L N 2.094 123.397 121.223 0.133 0.000 2.393 30 L HA 0.668 5.008 4.340 0.000 0.000 0.260 30 L C -1.270 175.615 176.870 0.025 0.000 1.002 30 L CA -1.237 53.642 54.840 0.065 0.000 0.818 30 L CB 1.503 43.577 42.059 0.025 0.000 1.369 30 L HN 0.310 nan 8.230 nan 0.000 0.412 31 L N 2.460 123.696 121.223 0.023 0.000 2.334 31 L HA 0.362 4.702 4.340 0.000 0.000 0.286 31 L C 1.146 178.011 176.870 -0.008 0.000 1.108 31 L CA 0.678 55.523 54.840 0.008 0.000 0.875 31 L CB 0.230 42.302 42.059 0.021 0.000 1.246 31 L HN 0.981 nan 8.230 nan 0.000 0.439 32 Q N 3.883 123.669 119.800 -0.024 0.000 2.297 32 Q HA 0.068 4.408 4.340 0.000 0.000 0.203 32 Q C -0.375 175.617 176.000 -0.013 0.000 0.931 32 Q CA 0.910 56.692 55.803 -0.035 0.000 0.885 32 Q CB 0.571 29.274 28.738 -0.058 0.000 0.991 32 Q HN 0.846 nan 8.270 nan 0.000 0.498 33 E N -1.128 119.070 120.200 -0.003 0.000 2.430 33 E HA 0.492 4.842 4.350 0.000 0.000 0.279 33 E C -1.481 175.106 176.600 -0.023 0.000 1.003 33 E CA -0.849 55.557 56.400 0.009 0.000 0.801 33 E CB 1.416 31.156 29.700 0.065 0.000 1.313 33 E HN -0.167 nan 8.360 nan 0.000 0.459 34 T N 1.972 116.495 114.554 -0.051 0.000 2.841 34 T HA 0.380 4.730 4.350 0.000 0.000 0.285 34 T C -0.867 173.724 174.700 -0.182 0.000 0.991 34 T CA -0.713 61.325 62.100 -0.103 0.000 0.966 34 T CB 1.130 69.954 68.868 -0.073 0.000 0.962 34 T HN 0.444 nan 8.240 nan 0.000 0.438 35 M N 5.100 124.557 119.600 -0.238 0.000 2.205 35 M HA 0.559 5.039 4.480 0.000 0.000 0.344 35 M C -1.878 174.171 176.300 -0.418 0.000 1.085 35 M CA -0.874 54.254 55.300 -0.287 0.000 1.001 35 M CB 0.420 32.880 32.600 -0.234 0.000 1.626 35 M HN 0.579 nan 8.290 nan 0.000 0.442 36 L N 4.811 125.766 121.223 -0.447 0.000 2.386 36 L HA 0.584 4.924 4.340 0.000 0.000 0.271 36 L C -0.095 176.553 176.870 -0.370 0.000 0.993 36 L CA -0.863 53.630 54.840 -0.578 0.000 0.819 36 L CB 2.243 43.794 42.059 -0.848 0.000 1.294 36 L HN 0.650 nan 8.230 nan 0.000 0.414 37 R N 1.838 122.101 120.500 -0.394 0.000 2.340 37 R HA 0.507 4.847 4.340 0.000 0.000 0.300 37 R C -0.682 175.406 176.300 -0.353 0.000 1.069 37 R CA -0.495 55.291 56.100 -0.524 0.000 0.984 37 R CB 1.505 31.143 30.300 -1.103 0.000 1.003 37 R HN 0.493 nan 8.270 nan 0.000 0.459 38 V N 0.082 119.990 119.914 -0.010 0.000 2.604 38 V HA 0.293 4.413 4.120 0.000 0.000 0.305 38 V C 0.980 177.344 176.094 0.450 0.000 1.043 38 V CA -0.964 61.487 62.300 0.253 0.000 0.888 38 V CB 1.947 33.881 31.823 0.185 0.000 0.995 38 V HN 0.811 nan 8.190 nan 0.000 0.429 39 K N 1.979 122.652 120.400 0.456 0.000 2.002 39 K HA -0.097 4.223 4.320 0.000 0.000 0.209 39 K C 0.443 177.157 176.600 0.190 0.000 1.048 39 K CA 1.955 58.431 56.287 0.315 0.000 0.930 39 K CB 0.160 32.733 32.500 0.123 0.000 0.714 39 K HN 0.915 nan 8.250 nan 0.000 0.438 40 D N -0.505 119.934 120.400 0.066 0.000 2.469 40 D HA 0.154 4.794 4.640 0.000 0.000 0.251 40 D C -2.043 174.172 176.300 -0.143 0.000 1.173 40 D CA -2.319 51.638 54.000 -0.072 0.000 0.882 40 D CB 1.916 42.697 40.800 -0.032 0.000 1.129 40 D HN -0.026 nan 8.370 nan 0.000 0.549 41 P HA -0.133 nan 4.420 nan 0.000 0.220 41 P C 0.962 178.092 177.300 -0.282 0.000 1.148 41 P CA 0.793 63.682 63.100 -0.352 0.000 0.803 41 P CB 0.759 32.144 31.700 -0.524 0.000 0.782 42 K N 0.622 120.902 120.400 -0.201 0.000 2.025 42 K HA -0.102 4.218 4.320 0.000 0.000 0.207 42 K C 2.279 178.838 176.600 -0.068 0.000 1.049 42 K CA 1.381 57.595 56.287 -0.122 0.000 0.933 42 K CB -0.239 32.211 32.500 -0.083 0.000 0.714 42 K HN 0.165 nan 8.250 nan 0.000 0.438 43 K N 0.647 121.016 120.400 -0.051 0.000 2.057 43 K HA -0.058 4.262 4.320 0.000 0.000 0.207 43 K C 2.337 178.953 176.600 0.027 0.000 1.049 43 K CA 1.554 57.834 56.287 -0.011 0.000 0.931 43 K CB -0.038 32.451 32.500 -0.018 0.000 0.714 43 K HN 0.004 nan 8.250 nan 0.000 0.440 44 S N 1.554 117.272 115.700 0.031 0.000 2.368 44 S HA -0.052 4.418 4.470 0.000 0.000 0.224 44 S C 1.992 176.717 174.600 0.208 0.000 1.029 44 S CA 0.933 59.227 58.200 0.158 0.000 0.988 44 S CB -0.255 63.060 63.200 0.191 0.000 0.838 44 S HN 0.157 nan 8.310 nan 0.000 0.462 45 L N 1.427 122.670 121.223 0.034 0.000 2.042 45 L HA -0.188 4.152 4.340 0.000 0.000 0.210 45 L C 2.461 179.370 176.870 0.064 0.000 1.076 45 L CA 1.672 56.526 54.840 0.024 0.000 0.749 45 L CB -0.669 41.330 42.059 -0.100 0.000 0.893 45 L HN 0.296 nan 8.230 nan 0.000 0.432 46 D N -0.168 120.259 120.400 0.044 0.000 2.097 46 D HA -0.277 4.363 4.640 0.000 0.000 0.195 46 D C 2.045 178.368 176.300 0.039 0.000 0.989 46 D CA 1.249 55.271 54.000 0.036 0.000 0.827 46 D CB -0.097 40.720 40.800 0.029 0.000 0.966 46 D HN 0.210 nan 8.370 nan 0.000 0.456 47 F N -0.287 119.603 119.950 -0.100 0.000 2.075 47 F HA -0.193 4.334 4.527 0.000 0.000 0.297 47 F C 1.814 177.461 175.800 -0.255 0.000 1.113 47 F CA 1.518 59.385 58.000 -0.223 0.000 1.218 47 F CB -0.600 38.181 39.000 -0.364 0.000 0.984 47 F HN 0.005 nan 8.300 nan 0.000 0.472 48 Y N 0.596 120.948 120.300 0.088 0.000 2.224 48 Y HA -0.191 4.359 4.550 0.000 0.000 0.289 48 Y C 2.867 178.697 175.900 -0.116 0.000 1.146 48 Y CA 1.887 59.964 58.100 -0.039 0.000 1.182 48 Y CB -1.203 37.287 38.460 0.048 0.000 0.983 48 Y HN 0.272 nan 8.280 nan 0.000 0.524 49 T N -2.231 112.351 114.554 0.047 0.000 2.866 49 T HA -0.047 4.303 4.350 0.000 0.000 0.250 49 T C 2.025 176.717 174.700 -0.013 0.000 1.033 49 T CA 0.890 63.003 62.100 0.021 0.000 1.145 49 T CB -0.310 68.581 68.868 0.038 0.000 0.866 49 T HN 0.177 nan 8.240 nan 0.000 0.434 50 R N 0.520 120.996 120.500 -0.039 0.000 2.057 50 R HA 0.035 4.375 4.340 0.000 0.000 0.229 50 R C 2.430 178.680 176.300 -0.082 0.000 1.136 50 R CA 1.341 57.417 56.100 -0.040 0.000 0.952 50 R CB -0.489 29.796 30.300 -0.025 0.000 0.848 50 R HN 0.340 nan 8.270 nan 0.000 0.430 51 V N 0.976 120.752 119.914 -0.231 0.000 2.283 51 V HA -0.168 3.952 4.120 0.000 0.000 0.243 51 V C 2.132 178.122 176.094 -0.174 0.000 1.039 51 V CA 1.491 63.615 62.300 -0.294 0.000 1.016 51 V CB -0.278 31.096 31.823 -0.747 0.000 0.650 51 V HN 0.328 nan 8.190 nan 0.000 0.449 52 L N 0.183 121.237 121.223 -0.281 0.000 2.567 52 L HA 0.342 4.682 4.340 0.000 0.000 0.225 52 L C 1.674 178.649 176.870 0.175 0.000 1.119 52 L CA 0.776 55.608 54.840 -0.012 0.000 0.871 52 L CB -0.289 41.741 42.059 -0.050 0.000 1.036 52 L HN 0.599 nan 8.230 nan 0.000 0.459 53 G N 0.596 109.456 108.800 0.101 0.000 2.160 53 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 53 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 53 G C 0.312 175.305 174.900 0.156 0.000 1.008 53 G CA 0.183 45.383 45.100 0.167 0.000 0.724 53 G HN 0.240 nan 8.290 nan 0.000 0.514 54 M N -0.007 119.551 119.600 -0.070 0.000 2.163 54 M HA 0.464 4.944 4.480 0.000 0.000 0.305 54 M C 0.510 176.771 176.300 -0.064 0.000 1.166 54 M CA 0.359 55.472 55.300 -0.313 0.000 1.132 54 M CB 0.748 33.100 32.600 -0.412 0.000 1.413 54 M HN 0.088 nan 8.290 nan 0.000 0.478 55 T N 1.886 116.417 114.554 -0.038 0.000 2.824 55 T HA 0.405 4.755 4.350 0.000 0.000 0.282 55 T C -0.819 173.925 174.700 0.072 0.000 0.993 55 T CA -0.698 61.432 62.100 0.050 0.000 0.967 55 T CB 1.326 70.255 68.868 0.100 0.000 0.960 55 T HN 0.423 nan 8.240 nan 0.000 0.441 56 L N 5.607 126.889 121.223 0.098 0.000 2.565 56 L HA 0.306 4.646 4.340 0.000 0.000 0.275 56 L C 0.909 177.885 176.870 0.176 0.000 1.137 56 L CA 0.215 55.140 54.840 0.143 0.000 0.915 56 L CB -0.533 41.616 42.059 0.149 0.000 1.232 56 L HN 0.764 nan 8.230 nan 0.000 0.473 57 I N 1.076 121.776 120.570 0.217 0.000 3.854 57 I HA 0.375 4.545 4.170 0.000 0.000 0.312 57 I C 0.188 176.457 176.117 0.253 0.000 1.273 57 I CA -0.075 61.385 61.300 0.267 0.000 1.298 57 I CB 0.233 38.428 38.000 0.326 0.000 1.071 57 I HN 0.633 nan 8.210 nan 0.000 0.428 58 Q N 1.932 121.896 119.800 0.274 0.000 2.503 58 Q HA 0.427 4.767 4.340 0.000 0.000 0.268 58 Q C -1.591 174.605 176.000 0.327 0.000 0.982 58 Q CA -0.639 55.317 55.803 0.254 0.000 0.907 58 Q CB 1.753 30.584 28.738 0.155 0.000 1.467 58 Q HN 0.282 nan 8.270 nan 0.000 0.394 59 K N 2.520 123.033 120.400 0.187 0.000 2.426 59 K HA 0.785 5.105 4.320 0.000 0.000 0.254 59 K C -1.672 174.923 176.600 -0.009 0.000 0.936 59 K CA -0.542 55.769 56.287 0.040 0.000 0.801 59 K CB 1.163 33.685 32.500 0.036 0.000 1.139 59 K HN 0.756 nan 8.250 nan 0.000 0.424 60 C N 3.049 122.313 119.300 -0.060 0.000 2.441 60 C HA 0.533 4.993 4.460 0.000 0.000 0.318 60 C C -1.174 173.657 174.990 -0.265 0.000 1.222 60 C CA -0.895 58.045 59.018 -0.130 0.000 1.474 60 C CB 1.091 28.866 27.740 0.059 0.000 2.125 60 C HN 0.799 nan 8.230 nan 0.000 0.479 61 D N 1.336 121.478 120.400 -0.431 0.000 2.362 61 D HA 0.453 5.093 4.640 0.000 0.000 0.247 61 D C -1.226 174.662 176.300 -0.686 0.000 1.050 61 D CA -0.152 53.669 54.000 -0.299 0.000 0.839 61 D CB 1.845 42.638 40.800 -0.012 0.000 1.283 61 D HN 0.380 nan 8.370 nan 0.000 0.477 62 F N 2.020 121.698 119.950 -0.453 0.000 2.451 62 F HA 0.237 4.764 4.527 0.000 0.000 0.367 62 F C -1.508 173.924 175.800 -0.613 0.000 1.100 62 F CA -1.700 55.936 58.000 -0.605 0.000 1.171 62 F CB 1.700 40.045 39.000 -1.093 0.000 1.405 62 F HN 0.109 nan 8.300 nan 0.000 0.482 63 P HA -0.170 nan 4.420 nan 0.000 0.217 63 P C 1.719 178.884 177.300 -0.225 0.000 1.150 63 P CA 1.346 64.335 63.100 -0.186 0.000 0.832 63 P CB 0.566 32.313 31.700 0.078 0.000 0.787 64 I N -0.888 119.601 120.570 -0.135 0.000 2.353 64 I HA -0.073 4.097 4.170 0.000 0.000 0.248 64 I C 2.368 178.407 176.117 -0.130 0.000 1.119 64 I CA 1.440 62.686 61.300 -0.090 0.000 1.417 64 I CB -1.357 36.621 38.000 -0.037 0.000 1.078 64 I HN -0.007 nan 8.210 nan 0.000 0.421 65 M N -0.108 119.394 119.600 -0.163 0.000 2.561 65 M HA 0.034 4.514 4.480 0.000 0.000 0.238 65 M C 0.005 176.184 176.300 -0.202 0.000 1.131 65 M CA 0.251 55.501 55.300 -0.083 0.000 1.046 65 M CB 0.042 32.712 32.600 0.116 0.000 1.532 65 M HN 0.063 nan 8.290 nan 0.000 0.497 66 K N 1.278 121.291 120.400 -0.645 0.000 3.244 66 K HA -0.190 4.130 4.320 0.000 0.000 0.270 66 K C -1.060 174.834 176.600 -1.176 0.000 1.016 66 K CA 0.551 56.113 56.287 -1.208 0.000 0.754 66 K CB -2.283 29.955 32.500 -0.438 0.000 1.326 66 K HN 0.514 nan 8.250 nan 0.000 0.465 67 F N -3.152 116.074 119.950 -1.207 0.000 2.654 67 F HA 0.682 5.209 4.527 0.000 0.000 0.308 67 F C -0.699 175.095 175.800 -0.009 0.000 1.108 67 F CA -0.935 56.742 58.000 -0.539 0.000 0.957 67 F CB 1.573 40.420 39.000 -0.255 0.000 1.309 67 F HN -0.174 nan 8.300 nan 0.000 0.446 68 S N 1.990 117.950 115.700 0.434 0.000 2.599 68 S HA 0.834 5.304 4.470 0.000 0.000 0.294 68 S C -1.192 173.555 174.600 0.246 0.000 1.094 68 S CA -0.863 57.515 58.200 0.297 0.000 0.931 68 S CB 1.911 65.280 63.200 0.281 0.000 1.093 68 S HN 0.664 nan 8.310 nan 0.000 0.488 69 L N 2.209 123.426 121.223 -0.009 0.000 2.362 69 L HA 0.562 4.902 4.340 0.000 0.000 0.275 69 L C -1.708 174.893 176.870 -0.449 0.000 0.998 69 L CA -0.705 54.059 54.840 -0.126 0.000 0.820 69 L CB 1.189 43.249 42.059 0.003 0.000 1.270 69 L HN 0.653 nan 8.230 nan 0.000 0.415 70 Y N 2.179 122.354 120.300 -0.208 0.000 2.331 70 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 70 Y C -0.551 175.156 175.900 -0.322 0.000 0.960 70 Y CA -0.474 57.551 58.100 -0.124 0.000 1.130 70 Y CB 1.559 40.003 38.460 -0.026 0.000 1.164 70 Y HN 0.281 nan 8.280 nan 0.000 0.458 71 F N 4.407 124.438 119.950 0.135 0.000 2.404 71 F HA 0.558 5.085 4.527 0.000 0.000 0.354 71 F C -0.472 175.350 175.800 0.036 0.000 1.122 71 F CA -0.650 57.382 58.000 0.054 0.000 1.080 71 F CB 0.757 39.776 39.000 0.032 0.000 1.131 71 F HN 0.215 nan 8.300 nan 0.000 0.471 72 L N 3.460 124.737 121.223 0.089 0.000 2.334 72 L HA 0.943 5.283 4.340 0.000 0.000 0.276 72 L C -0.249 176.594 176.870 -0.045 0.000 1.014 72 L CA -0.574 54.267 54.840 0.002 0.000 0.815 72 L CB 1.901 43.895 42.059 -0.108 0.000 1.268 72 L HN 0.770 nan 8.230 nan 0.000 0.428 73 A N 1.132 123.909 122.820 -0.072 0.000 2.610 73 A HA 0.620 4.940 4.320 0.000 0.000 0.291 73 A C -1.917 175.595 177.584 -0.120 0.000 1.086 73 A CA -0.508 51.474 52.037 -0.092 0.000 0.677 73 A CB 0.775 19.758 19.000 -0.027 0.000 1.278 73 A HN 0.456 nan 8.150 nan 0.000 0.414 74 Y N 1.762 122.094 120.300 0.054 0.000 2.632 74 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 74 Y C 0.341 176.283 175.900 0.071 0.000 1.237 74 Y CA 0.318 58.456 58.100 0.064 0.000 1.595 74 Y CB 0.320 38.812 38.460 0.053 0.000 1.508 74 Y HN 0.481 nan 8.280 nan 0.000 0.480 75 E N 0.684 121.014 120.200 0.217 0.000 2.367 75 E HA 0.119 4.469 4.350 0.000 0.000 0.273 75 E C -1.307 175.424 176.600 0.217 0.000 0.903 75 E CA -0.959 55.577 56.400 0.228 0.000 0.764 75 E CB 2.226 32.102 29.700 0.293 0.000 1.252 75 E HN 0.333 nan 8.360 nan 0.000 0.446 76 D N 2.090 122.611 120.400 0.202 0.000 2.401 76 D HA -0.038 4.602 4.640 0.000 0.000 0.254 76 D C 1.097 177.477 176.300 0.134 0.000 1.192 76 D CA 0.177 54.263 54.000 0.143 0.000 0.885 76 D CB 0.811 41.678 40.800 0.113 0.000 1.147 76 D HN 0.424 nan 8.370 nan 0.000 0.478 77 K N 3.215 123.672 120.400 0.096 0.000 2.442 77 K HA -0.119 4.201 4.320 0.000 0.000 0.198 77 K C 0.596 177.189 176.600 -0.011 0.000 1.044 77 K CA 0.651 56.973 56.287 0.059 0.000 0.948 77 K CB 0.082 32.613 32.500 0.053 0.000 0.762 77 K HN 0.198 nan 8.250 nan 0.000 0.472 78 N N 1.530 120.223 118.700 -0.011 0.000 2.494 78 N HA -0.079 4.661 4.740 0.000 0.000 0.182 78 N C 0.403 175.845 175.510 -0.113 0.000 1.076 78 N CA 0.856 53.877 53.050 -0.049 0.000 0.908 78 N CB 0.075 38.550 38.487 -0.019 0.000 0.967 78 N HN 0.319 nan 8.380 nan 0.000 0.449 79 D N 0.448 120.769 120.400 -0.131 0.000 2.348 79 D HA 0.117 4.757 4.640 0.000 0.000 0.211 79 D C 0.483 176.296 176.300 -0.812 0.000 0.998 79 D CA 0.038 53.878 54.000 -0.266 0.000 0.873 79 D CB 0.472 41.297 40.800 0.040 0.000 0.925 79 D HN 0.256 nan 8.370 nan 0.000 0.524 80 I N 3.031 123.187 120.570 -0.691 0.000 2.494 80 I HA 0.059 4.229 4.170 0.000 0.000 0.289 80 I C -1.948 173.831 176.117 -0.564 0.000 1.106 80 I CA -1.541 59.252 61.300 -0.844 0.000 1.369 80 I CB 0.375 38.181 38.000 -0.324 0.000 1.410 80 I HN -0.292 nan 8.210 nan 0.000 0.523 81 P HA 0.008 nan 4.420 nan 0.000 0.268 81 P C 0.205 177.389 177.300 -0.193 0.000 1.208 81 P CA -0.167 62.733 63.100 -0.333 0.000 0.777 81 P CB 0.630 32.169 31.700 -0.269 0.000 0.875 82 K N 0.639 120.961 120.400 -0.130 0.000 2.284 82 K HA 0.003 4.323 4.320 0.000 0.000 0.198 82 K C 0.555 177.119 176.600 -0.059 0.000 1.048 82 K CA 0.653 56.889 56.287 -0.084 0.000 0.987 82 K CB -0.126 32.333 32.500 -0.067 0.000 0.800 82 K HN 0.609 nan 8.250 nan 0.000 0.486 83 E N 2.500 122.666 120.200 -0.057 0.000 2.316 83 E HA 0.021 4.372 4.350 0.000 0.000 0.275 83 E C 0.909 177.491 176.600 -0.029 0.000 1.029 83 E CA -0.130 56.249 56.400 -0.036 0.000 0.871 83 E CB 1.379 31.061 29.700 -0.030 0.000 1.022 83 E HN -0.072 nan 8.360 nan 0.000 0.418 84 K N 3.330 123.718 120.400 -0.021 0.000 2.032 84 K HA -0.310 4.010 4.320 0.000 0.000 0.218 84 K C 0.713 177.309 176.600 -0.008 0.000 1.054 84 K CA 2.393 58.672 56.287 -0.014 0.000 0.941 84 K CB -0.149 32.341 32.500 -0.016 0.000 0.720 84 K HN 0.675 nan 8.250 nan 0.000 0.449 85 D N 0.133 120.528 120.400 -0.007 0.000 2.144 85 D HA -0.139 4.501 4.640 0.000 0.000 0.200 85 D C 1.831 178.138 176.300 0.011 0.000 0.978 85 D CA 0.889 54.888 54.000 -0.001 0.000 0.833 85 D CB -0.068 40.730 40.800 -0.003 0.000 0.961 85 D HN 0.424 nan 8.370 nan 0.000 0.470 86 E N 0.647 120.852 120.200 0.007 0.000 2.150 86 E HA -0.157 4.193 4.350 0.000 0.000 0.193 86 E C 1.913 178.543 176.600 0.050 0.000 0.985 86 E CA 0.611 57.024 56.400 0.021 0.000 0.814 86 E CB 0.201 29.896 29.700 -0.007 0.000 0.752 86 E HN 0.099 nan 8.360 nan 0.000 0.466 87 K N 0.647 121.063 120.400 0.025 0.000 2.025 87 K HA -0.140 4.180 4.320 0.000 0.000 0.207 87 K C 2.176 178.854 176.600 0.130 0.000 1.049 87 K CA 1.139 57.460 56.287 0.058 0.000 0.933 87 K CB -0.122 32.386 32.500 0.013 0.000 0.714 87 K HN 0.113 nan 8.250 nan 0.000 0.438 88 I N 1.318 121.921 120.570 0.054 0.000 2.163 88 I HA -0.279 3.891 4.170 0.000 0.000 0.243 88 I C 2.516 178.636 176.117 0.005 0.000 1.085 88 I CA 1.428 62.732 61.300 0.006 0.000 1.347 88 I CB -0.334 37.655 38.000 -0.018 0.000 1.044 88 I HN 0.227 nan 8.210 nan 0.000 0.408 89 A N -0.340 122.504 122.820 0.041 0.000 1.933 89 A HA -0.271 4.049 4.320 0.000 0.000 0.218 89 A C 2.121 179.750 177.584 0.074 0.000 1.175 89 A CA 1.645 53.704 52.037 0.037 0.000 0.628 89 A CB -1.139 17.890 19.000 0.048 0.000 0.814 89 A HN 0.697 nan 8.150 nan 0.000 0.444 90 W N 0.296 121.560 121.300 -0.060 0.000 2.441 90 W HA 0.083 4.743 4.660 0.000 0.000 0.302 90 W C 2.372 178.849 176.519 -0.070 0.000 1.191 90 W CA 1.646 58.962 57.345 -0.049 0.000 1.327 90 W CB -0.111 29.331 29.460 -0.031 0.000 1.128 90 W HN 0.303 nan 8.180 nan 0.000 0.522 91 A N 0.255 123.185 122.820 0.183 0.000 1.972 91 A HA -0.130 4.190 4.320 0.000 0.000 0.219 91 A C 1.923 179.315 177.584 -0.320 0.000 1.169 91 A CA 1.578 53.566 52.037 -0.081 0.000 0.635 91 A CB -0.898 18.121 19.000 0.030 0.000 0.810 91 A HN 0.394 nan 8.150 nan 0.000 0.446 92 L N 0.261 121.312 121.223 -0.287 0.000 2.592 92 L HA 0.037 4.377 4.340 0.000 0.000 0.227 92 L C 1.437 178.175 176.870 -0.220 0.000 1.127 92 L CA 0.753 55.406 54.840 -0.310 0.000 0.884 92 L CB 0.150 42.044 42.059 -0.275 0.000 1.065 92 L HN 0.501 nan 8.230 nan 0.000 0.457 93 S N -1.650 113.909 115.700 -0.237 0.000 2.601 93 S HA 0.271 4.741 4.470 0.000 0.000 0.244 93 S C 0.508 174.951 174.600 -0.261 0.000 1.001 93 S CA -0.754 57.327 58.200 -0.198 0.000 0.984 93 S CB 0.107 63.225 63.200 -0.136 0.000 0.842 93 S HN 0.089 nan 8.310 nan 0.000 0.474 94 R N 1.927 122.229 120.500 -0.330 0.000 2.428 94 R HA 0.477 4.817 4.340 0.000 0.000 0.294 94 R C -0.119 176.080 176.300 -0.169 0.000 1.000 94 R CA -0.451 55.455 56.100 -0.323 0.000 0.960 94 R CB 0.663 30.700 30.300 -0.438 0.000 1.076 94 R HN 0.311 nan 8.270 nan 0.000 0.475 95 K N 0.880 121.211 120.400 -0.115 0.000 2.258 95 K HA 0.232 4.552 4.320 0.000 0.000 0.264 95 K C 0.107 176.689 176.600 -0.030 0.000 1.007 95 K CA 0.405 56.660 56.287 -0.053 0.000 0.941 95 K CB 0.584 33.069 32.500 -0.025 0.000 0.966 95 K HN 0.753 nan 8.250 nan 0.000 0.480 96 A N 1.286 124.105 122.820 -0.002 0.000 2.362 96 A HA -0.158 4.162 4.320 0.000 0.000 0.290 96 A C 0.256 177.849 177.584 0.015 0.000 1.441 96 A CA 1.209 53.260 52.037 0.024 0.000 0.743 96 A CB -2.278 16.759 19.000 0.061 0.000 1.125 96 A HN 0.737 nan 8.150 nan 0.000 0.378 97 T N -1.687 112.867 114.554 -0.000 0.000 2.929 97 T HA 0.695 5.046 4.350 0.000 0.000 0.284 97 T C -0.279 174.418 174.700 -0.005 0.000 1.014 97 T CA -0.473 61.633 62.100 0.009 0.000 1.051 97 T CB 1.708 70.609 68.868 0.056 0.000 1.028 97 T HN 1.563 nan 8.240 nan 0.000 0.485 98 L N 1.739 122.934 121.223 -0.046 0.000 2.305 98 L HA 0.548 4.888 4.340 0.000 0.000 0.284 98 L C -0.198 176.573 176.870 -0.165 0.000 1.013 98 L CA -0.448 54.306 54.840 -0.143 0.000 0.819 98 L CB 1.260 43.165 42.059 -0.257 0.000 1.227 98 L HN 0.920 nan 8.230 nan 0.000 0.417 99 E N 5.671 125.745 120.200 -0.210 0.000 2.134 99 E HA 0.401 4.751 4.350 0.000 0.000 0.278 99 E C -1.568 174.841 176.600 -0.318 0.000 0.959 99 E CA -0.595 55.578 56.400 -0.379 0.000 0.783 99 E CB 0.952 30.412 29.700 -0.399 0.000 1.095 99 E HN 0.683 nan 8.360 nan 0.000 0.399 100 L N 4.010 125.080 121.223 -0.255 0.000 2.287 100 L HA 0.350 4.691 4.340 0.000 0.000 0.287 100 L C -0.145 176.729 176.870 0.007 0.000 1.022 100 L CA -0.639 54.136 54.840 -0.108 0.000 0.814 100 L CB 1.791 43.839 42.059 -0.019 0.000 1.217 100 L HN 0.488 nan 8.230 nan 0.000 0.420 101 T N 1.711 116.253 114.554 -0.020 0.000 2.743 101 T HA 0.189 4.539 4.350 0.000 0.000 0.292 101 T C -0.427 174.404 174.700 0.218 0.000 0.972 101 T CA -0.214 61.918 62.100 0.054 0.000 0.967 101 T CB 0.201 68.994 68.868 -0.125 0.000 0.926 101 T HN 0.420 nan 8.240 nan 0.000 0.459 102 H N 4.740 123.981 119.070 0.285 0.000 2.597 102 H HA 0.265 4.821 4.556 0.000 0.000 0.303 102 H C -0.528 175.049 175.328 0.415 0.000 1.057 102 H CA -0.918 55.353 56.048 0.371 0.000 1.261 102 H CB 0.471 30.535 29.762 0.503 0.000 1.397 102 H HN 0.414 nan 8.280 nan 0.000 0.461 103 N N 5.733 124.568 118.700 0.225 0.000 2.406 103 N HA -0.038 4.702 4.740 0.000 0.000 0.251 103 N C -0.445 175.044 175.510 -0.035 0.000 1.069 103 N CA -0.337 52.762 53.050 0.083 0.000 0.947 103 N CB 0.520 39.094 38.487 0.146 0.000 1.111 103 N HN 0.470 nan 8.380 nan 0.000 0.497 104 W N 1.383 122.475 121.300 -0.347 0.000 2.409 104 W HA 0.120 4.780 4.660 0.000 0.000 0.338 104 W C 1.524 178.004 176.519 -0.064 0.000 1.273 104 W CA 0.270 57.428 57.345 -0.311 0.000 1.299 104 W CB -0.670 28.719 29.460 -0.119 0.000 1.192 104 W HN 0.819 nan 8.180 nan 0.000 0.565 105 G N 0.772 109.718 108.800 0.244 0.000 2.232 105 G HA2 -0.399 3.561 3.960 0.000 0.000 0.226 105 G HA3 -0.399 3.561 3.960 0.000 0.000 0.226 105 G C 1.145 176.143 174.900 0.164 0.000 0.996 105 G CA 0.725 45.935 45.100 0.184 0.000 0.626 105 G HN 0.675 nan 8.290 nan 0.000 0.509 106 T N -0.164 114.512 114.554 0.203 0.000 2.833 106 T HA -0.001 4.349 4.350 0.000 0.000 0.269 106 T C 1.855 176.627 174.700 0.120 0.000 1.054 106 T CA 2.019 64.201 62.100 0.136 0.000 1.135 106 T CB -0.288 68.674 68.868 0.158 0.000 0.869 106 T HN 0.497 nan 8.240 nan 0.000 0.466 107 E N 2.086 122.391 120.200 0.176 0.000 2.118 107 E HA -0.114 4.236 4.350 0.000 0.000 0.195 107 E C 1.753 178.387 176.600 0.057 0.000 0.992 107 E CA 1.452 57.911 56.400 0.099 0.000 0.804 107 E CB -0.399 29.352 29.700 0.085 0.000 0.741 107 E HN 0.577 nan 8.360 nan 0.000 0.458 108 D N 0.238 120.677 120.400 0.066 0.000 2.349 108 D HA -0.031 4.609 4.640 0.000 0.000 0.215 108 D C -0.147 176.170 176.300 0.027 0.000 1.016 108 D CA 0.397 54.422 54.000 0.041 0.000 0.870 108 D CB 0.020 40.849 40.800 0.048 0.000 0.917 108 D HN 0.053 nan 8.370 nan 0.000 0.524 109 D N 1.022 121.436 120.400 0.024 0.000 2.428 109 D HA 0.022 4.662 4.640 0.000 0.000 0.221 109 D C 0.996 177.289 176.300 -0.012 0.000 1.123 109 D CA -0.227 53.776 54.000 0.005 0.000 0.869 109 D CB 1.174 41.973 40.800 -0.001 0.000 1.032 109 D HN -0.231 nan 8.370 nan 0.000 0.506 110 E N 1.440 121.634 120.200 -0.010 0.000 2.401 110 E HA -0.126 4.224 4.350 0.000 0.000 0.199 110 E C 1.440 178.026 176.600 -0.024 0.000 1.023 110 E CA 1.142 57.533 56.400 -0.015 0.000 0.859 110 E CB 0.189 29.884 29.700 -0.009 0.000 0.780 110 E HN 0.490 nan 8.360 nan 0.000 0.523 111 T N -2.526 112.011 114.554 -0.028 0.000 3.069 111 T HA 0.101 4.451 4.350 0.000 0.000 0.252 111 T C 0.661 175.328 174.700 -0.055 0.000 1.053 111 T CA -0.534 61.546 62.100 -0.034 0.000 0.964 111 T CB 0.273 69.126 68.868 -0.026 0.000 1.005 111 T HN -0.066 nan 8.240 nan 0.000 0.532 112 Q N 2.184 121.940 119.800 -0.074 0.000 2.245 112 Q HA 0.570 4.910 4.340 0.000 0.000 0.256 112 Q C -1.099 174.800 176.000 -0.168 0.000 0.942 112 Q CA -0.241 55.483 55.803 -0.130 0.000 0.896 112 Q CB 1.929 30.575 28.738 -0.155 0.000 1.272 112 Q HN 0.549 nan 8.270 nan 0.000 0.442 113 S N 2.014 117.573 115.700 -0.236 0.000 2.558 113 S HA 0.468 4.938 4.470 0.000 0.000 0.277 113 S C -1.358 173.083 174.600 -0.264 0.000 1.143 113 S CA -0.784 57.273 58.200 -0.238 0.000 0.865 113 S CB 0.331 63.472 63.200 -0.099 0.000 1.102 113 S HN 0.433 nan 8.310 nan 0.000 0.454 114 Y N 1.479 121.768 120.300 -0.017 0.000 2.334 114 Y HA 0.475 5.025 4.550 0.000 0.000 0.325 114 Y C 1.132 177.027 175.900 -0.007 0.000 1.308 114 Y CA -0.350 57.750 58.100 -0.001 0.000 1.389 114 Y CB 0.542 39.003 38.460 0.002 0.000 1.328 114 Y HN 0.832 nan 8.280 nan 0.000 0.532 115 H N 2.226 121.372 119.070 0.128 0.000 2.459 115 H HA 0.138 4.694 4.556 0.000 0.000 0.332 115 H C -0.011 175.350 175.328 0.054 0.000 1.094 115 H CA -0.598 55.477 56.048 0.045 0.000 1.224 115 H CB 1.184 30.982 29.762 0.059 0.000 1.449 115 H HN 0.823 nan 8.280 nan 0.000 0.484 116 N N 3.146 121.579 118.700 -0.444 0.000 2.412 116 N HA 0.039 4.779 4.740 0.000 0.000 0.184 116 N C 1.292 176.690 175.510 -0.186 0.000 1.101 116 N CA 0.648 53.578 53.050 -0.200 0.000 0.881 116 N CB 0.345 38.711 38.487 -0.202 0.000 0.969 116 N HN 0.875 nan 8.380 nan 0.000 0.459 117 G N 0.148 108.604 108.800 -0.572 0.000 2.179 117 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 117 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 117 G C 0.437 175.142 174.900 -0.325 0.000 0.977 117 G CA 0.287 45.236 45.100 -0.252 0.000 0.641 117 G HN 0.467 nan 8.290 nan 0.000 0.533 118 N N 0.585 118.975 118.700 -0.517 0.000 2.276 118 N HA 0.250 4.990 4.740 0.000 0.000 0.212 118 N C 0.543 175.894 175.510 -0.264 0.000 1.127 118 N CA 0.974 53.690 53.050 -0.557 0.000 0.834 118 N CB 0.695 38.452 38.487 -1.216 0.000 1.014 118 N HN 0.873 nan 8.380 nan 0.000 0.491 119 S N -0.881 114.751 115.700 -0.112 0.000 2.579 119 S HA 0.336 4.806 4.470 0.000 0.000 0.272 119 S C -1.136 173.557 174.600 0.156 0.000 1.141 119 S CA -0.970 57.254 58.200 0.041 0.000 0.843 119 S CB 2.157 65.405 63.200 0.080 0.000 1.122 119 S HN -0.160 nan 8.310 nan 0.000 0.468 120 D N 3.103 123.559 120.400 0.093 0.000 2.488 120 D HA 0.281 4.921 4.640 0.000 0.000 0.238 120 D C -1.914 174.394 176.300 0.013 0.000 1.138 120 D CA -0.065 53.970 54.000 0.059 0.000 0.873 120 D CB 0.319 41.129 40.800 0.016 0.000 1.183 120 D HN 0.495 nan 8.370 nan 0.000 0.458 121 P HA 0.259 nan 4.420 nan 0.000 0.290 121 P C -0.316 177.062 177.300 0.131 0.000 1.276 121 P CA -0.517 62.598 63.100 0.024 0.000 0.808 121 P CB 1.446 33.130 31.700 -0.025 0.000 0.966 122 R N 0.989 121.535 120.500 0.077 0.000 2.543 122 R HA 0.679 5.019 4.340 0.000 0.000 0.268 122 R C 0.908 177.234 176.300 0.043 0.000 1.067 122 R CA -0.228 55.905 56.100 0.055 0.000 1.142 122 R CB 1.065 31.356 30.300 -0.015 0.000 1.110 122 R HN 0.755 nan 8.270 nan 0.000 0.549 123 G N 1.097 109.915 108.800 0.030 0.000 3.431 123 G HA2 -0.012 3.948 3.960 0.000 0.000 0.152 123 G HA3 -0.012 3.948 3.960 0.000 0.000 0.152 123 G C -0.962 173.958 174.900 0.033 0.000 1.206 123 G CA -0.519 44.605 45.100 0.041 0.000 1.462 123 G HN 0.462 nan 8.290 nan 0.000 0.729 124 F N 2.892 122.800 119.950 -0.070 0.000 2.628 124 F HA 0.448 4.975 4.527 0.000 0.000 0.362 124 F C 1.242 176.959 175.800 -0.138 0.000 1.148 124 F CA 1.391 59.332 58.000 -0.098 0.000 1.352 124 F CB 1.462 40.412 39.000 -0.083 0.000 1.081 124 F HN 0.391 nan 8.300 nan 0.000 0.605 125 G N 3.106 111.292 108.800 -1.023 0.000 2.881 125 G HA2 0.188 4.149 3.960 0.000 0.000 0.198 125 G HA3 0.188 4.149 3.960 0.000 0.000 0.198 125 G C -0.313 174.011 174.900 -0.959 0.000 1.081 125 G CA 0.608 45.195 45.100 -0.854 0.000 0.787 125 G HN 0.972 nan 8.290 nan 0.000 0.622 126 H N -0.992 117.357 119.070 -1.203 0.000 2.935 126 H HA 0.359 4.915 4.556 0.000 0.000 0.297 126 H C -1.358 173.895 175.328 -0.126 0.000 1.423 126 H CA -0.827 54.959 56.048 -0.437 0.000 1.161 126 H CB 0.464 30.332 29.762 0.177 0.000 1.841 126 H HN 0.289 nan 8.280 nan 0.000 0.506 127 I N -0.571 120.222 120.570 0.371 0.000 2.822 127 I HA 0.875 5.045 4.170 0.000 0.000 0.312 127 I C 0.059 176.397 176.117 0.368 0.000 1.011 127 I CA -0.995 60.499 61.300 0.325 0.000 1.105 127 I CB 2.148 40.323 38.000 0.292 0.000 1.291 127 I HN 0.730 nan 8.210 nan 0.000 0.474 128 G N 4.019 112.978 108.800 0.265 0.000 2.682 128 G HA2 0.652 4.612 3.960 0.000 0.000 0.300 128 G HA3 0.652 4.612 3.960 0.000 0.000 0.300 128 G C -1.143 173.842 174.900 0.142 0.000 1.391 128 G CA -0.521 44.691 45.100 0.186 0.000 0.990 128 G HN 0.411 nan 8.290 nan 0.000 0.501 129 I N 1.160 121.791 120.570 0.101 0.000 2.441 129 I HA 0.618 4.788 4.170 0.000 0.000 0.295 129 I C 0.469 176.602 176.117 0.028 0.000 0.994 129 I CA -1.211 60.150 61.300 0.102 0.000 1.144 129 I CB 1.538 39.625 38.000 0.145 0.000 1.314 129 I HN 0.579 nan 8.210 nan 0.000 0.445 130 A N 6.468 129.287 122.820 -0.001 0.000 2.276 130 A HA 0.747 5.067 4.320 0.000 0.000 0.316 130 A C -0.297 177.252 177.584 -0.058 0.000 1.229 130 A CA -0.443 51.577 52.037 -0.029 0.000 0.851 130 A CB 1.043 20.028 19.000 -0.025 0.000 1.165 130 A HN 0.640 nan 8.150 nan 0.000 0.513 131 V N 0.363 120.247 119.914 -0.050 0.000 3.001 131 V HA 0.690 4.810 4.120 0.000 0.000 0.314 131 V C -2.516 173.546 176.094 -0.053 0.000 1.099 131 V CA -1.904 60.360 62.300 -0.060 0.000 0.989 131 V CB 1.609 33.402 31.823 -0.050 0.000 1.040 131 V HN 0.532 nan 8.190 nan 0.000 0.434 132 P HA 0.110 nan 4.420 nan 0.000 0.221 132 P C -0.184 177.101 177.300 -0.026 0.000 1.150 132 P CA 1.329 64.407 63.100 -0.037 0.000 0.800 132 P CB 0.170 31.847 31.700 -0.037 0.000 0.787 133 D N -1.438 118.939 120.400 -0.038 0.000 2.470 133 D HA 0.062 4.702 4.640 0.000 0.000 0.233 133 D C 0.850 177.115 176.300 -0.059 0.000 1.372 133 D CA -0.390 53.601 54.000 -0.016 0.000 0.994 133 D CB 1.242 42.041 40.800 -0.001 0.000 1.377 133 D HN -0.359 nan 8.370 nan 0.000 0.586 134 V N 3.740 123.595 119.914 -0.098 0.000 2.343 134 V HA -0.245 3.875 4.120 0.000 0.000 0.247 134 V C 1.705 177.638 176.094 -0.268 0.000 1.051 134 V CA 1.551 63.715 62.300 -0.228 0.000 1.036 134 V CB -0.756 30.845 31.823 -0.371 0.000 0.654 134 V HN 0.578 nan 8.190 nan 0.000 0.451 135 Y N 1.376 121.655 120.300 -0.036 0.000 2.163 135 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 135 Y C 2.934 178.794 175.900 -0.066 0.000 1.136 135 Y CA 1.746 59.824 58.100 -0.037 0.000 1.147 135 Y CB -0.812 37.629 38.460 -0.032 0.000 0.987 135 Y HN 0.399 nan 8.280 nan 0.000 0.509 136 S N -0.281 115.450 115.700 0.052 0.000 2.406 136 S HA -0.099 4.371 4.470 0.000 0.000 0.228 136 S C 2.198 176.701 174.600 -0.161 0.000 1.020 136 S CA 0.594 58.773 58.200 -0.036 0.000 0.965 136 S CB -0.721 62.459 63.200 -0.034 0.000 0.798 136 S HN 0.340 nan 8.310 nan 0.000 0.488 137 A N 0.847 123.519 122.820 -0.247 0.000 1.902 137 A HA -0.052 4.268 4.320 0.000 0.000 0.217 137 A C 2.447 179.544 177.584 -0.811 0.000 1.181 137 A CA 1.526 53.223 52.037 -0.567 0.000 0.623 137 A CB -1.443 17.280 19.000 -0.462 0.000 0.818 137 A HN 0.697 nan 8.150 nan 0.000 0.443 138 C N -1.107 118.020 119.300 -0.288 0.000 2.467 138 C HA 0.048 4.508 4.460 0.000 0.000 0.279 138 C C 2.633 177.696 174.990 0.122 0.000 1.347 138 C CA 1.047 60.136 59.018 0.119 0.000 1.748 138 C CB -0.895 26.980 27.740 0.226 0.000 1.977 138 C HN 0.739 nan 8.230 nan 0.000 0.501 139 K N 1.291 121.687 120.400 -0.006 0.000 2.002 139 K HA -0.202 4.118 4.320 0.000 0.000 0.209 139 K C 2.349 178.954 176.600 0.007 0.000 1.048 139 K CA 1.506 57.797 56.287 0.007 0.000 0.930 139 K CB -0.275 32.221 32.500 -0.006 0.000 0.714 139 K HN 0.410 nan 8.250 nan 0.000 0.438 140 R N -0.401 120.047 120.500 -0.086 0.000 2.091 140 R HA -0.152 4.188 4.340 0.000 0.000 0.238 140 R C 2.052 178.405 176.300 0.088 0.000 1.136 140 R CA 1.766 57.830 56.100 -0.059 0.000 0.959 140 R CB -0.347 29.862 30.300 -0.152 0.000 0.856 140 R HN 0.140 nan 8.270 nan 0.000 0.437 141 F N 1.590 121.601 119.950 0.101 0.000 2.095 141 F HA -0.142 4.385 4.527 0.000 0.000 0.298 141 F C 2.229 178.152 175.800 0.205 0.000 1.104 141 F CA 1.389 59.464 58.000 0.126 0.000 1.232 141 F CB -0.972 38.095 39.000 0.112 0.000 0.987 141 F HN 0.167 nan 8.300 nan 0.000 0.475 142 E N 0.132 120.588 120.200 0.428 0.000 2.058 142 E HA -0.241 4.109 4.350 0.000 0.000 0.194 142 E C 2.003 178.699 176.600 0.160 0.000 0.997 142 E CA 1.673 58.229 56.400 0.261 0.000 0.801 142 E CB -0.328 29.431 29.700 0.099 0.000 0.746 142 E HN 0.519 nan 8.360 nan 0.000 0.450 143 E N 0.278 120.551 120.200 0.120 0.000 2.265 143 E HA -0.142 4.208 4.350 0.000 0.000 0.196 143 E C 1.739 178.394 176.600 0.092 0.000 0.996 143 E CA 0.560 57.008 56.400 0.081 0.000 0.832 143 E CB 0.026 29.758 29.700 0.053 0.000 0.756 143 E HN 0.289 nan 8.360 nan 0.000 0.491 144 L N -0.648 120.653 121.223 0.130 0.000 2.592 144 L HA 0.205 4.545 4.340 0.000 0.000 0.227 144 L C 1.213 178.150 176.870 0.112 0.000 1.127 144 L CA 0.214 55.122 54.840 0.114 0.000 0.884 144 L CB 0.155 42.289 42.059 0.126 0.000 1.065 144 L HN 0.235 nan 8.230 nan 0.000 0.457 145 G N 0.811 109.690 108.800 0.132 0.000 2.160 145 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 145 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 145 G C 0.156 175.133 174.900 0.129 0.000 1.022 145 G CA 0.034 45.205 45.100 0.117 0.000 0.741 145 G HN 0.098 nan 8.290 nan 0.000 0.508 146 V N 0.465 120.480 119.914 0.167 0.000 2.715 146 V HA 0.259 4.379 4.120 0.000 0.000 0.299 146 V C 1.090 177.260 176.094 0.126 0.000 1.054 146 V CA -0.031 62.332 62.300 0.106 0.000 1.077 146 V CB 1.256 33.075 31.823 -0.006 0.000 0.972 146 V HN 0.360 nan 8.190 nan 0.000 0.484 147 K N 3.712 124.124 120.400 0.020 0.000 2.276 147 K HA 0.410 4.730 4.320 0.000 0.000 0.283 147 K C -1.007 175.564 176.600 -0.049 0.000 1.044 147 K CA -0.035 56.278 56.287 0.043 0.000 0.944 147 K CB 0.576 33.057 32.500 -0.030 0.000 1.012 147 K HN 0.382 nan 8.250 nan 0.000 0.472 148 F N 1.218 121.139 119.950 -0.047 0.000 2.422 148 F HA 0.132 4.659 4.527 0.000 0.000 0.333 148 F C 1.242 176.954 175.800 -0.147 0.000 1.095 148 F CA -0.673 57.283 58.000 -0.072 0.000 1.038 148 F CB 1.483 40.463 39.000 -0.034 0.000 1.156 148 F HN 0.220 nan 8.300 nan 0.000 0.483 149 V N 0.930 120.771 119.914 -0.123 0.000 2.685 149 V HA 0.078 4.198 4.120 0.000 0.000 0.244 149 V C 0.203 176.188 176.094 -0.182 0.000 1.054 149 V CA 0.755 62.843 62.300 -0.354 0.000 1.076 149 V CB -0.047 31.171 31.823 -1.008 0.000 0.725 149 V HN 0.608 nan 8.190 nan 0.000 0.467 150 K N 1.227 121.636 120.400 0.014 0.000 2.581 150 K HA 0.323 4.643 4.320 0.000 0.000 0.249 150 K C -1.009 175.735 176.600 0.241 0.000 0.966 150 K CA -0.574 55.771 56.287 0.097 0.000 0.811 150 K CB 1.659 34.220 32.500 0.103 0.000 1.223 150 K HN 0.076 nan 8.250 nan 0.000 0.438 151 K N 4.217 124.698 120.400 0.134 0.000 2.202 151 K HA 0.162 4.482 4.320 0.000 0.000 0.264 151 K C -1.834 174.801 176.600 0.057 0.000 1.010 151 K CA -1.855 54.464 56.287 0.054 0.000 0.940 151 K CB 0.904 33.324 32.500 -0.134 0.000 0.983 151 K HN 0.342 nan 8.250 nan 0.000 0.475 152 P HA -0.179 nan 4.420 nan 0.000 0.216 152 P C 0.040 177.369 177.300 0.049 0.000 1.153 152 P CA 1.527 64.597 63.100 -0.050 0.000 0.858 152 P CB 0.212 31.726 31.700 -0.310 0.000 0.789 153 D N -0.566 119.902 120.400 0.112 0.000 2.427 153 D HA 0.114 4.754 4.640 0.000 0.000 0.224 153 D C -0.146 176.191 176.300 0.062 0.000 1.157 153 D CA 0.232 54.304 54.000 0.120 0.000 0.828 153 D CB -0.158 40.725 40.800 0.138 0.000 0.974 153 D HN 0.129 nan 8.370 nan 0.000 0.498 154 D N -0.456 119.972 120.400 0.046 0.000 2.269 154 D HA 0.562 5.202 4.640 0.000 0.000 0.244 154 D C 1.091 177.415 176.300 0.039 0.000 0.992 154 D CA -0.034 53.984 54.000 0.031 0.000 0.894 154 D CB 1.850 42.660 40.800 0.016 0.000 1.248 154 D HN 0.137 nan 8.370 nan 0.000 0.468 155 G N 1.078 109.897 108.800 0.032 0.000 2.782 155 G HA2 -0.289 3.671 3.960 0.000 0.000 0.228 155 G HA3 -0.289 3.671 3.960 0.000 0.000 0.228 155 G C 0.787 175.712 174.900 0.041 0.000 1.372 155 G CA 0.265 45.386 45.100 0.036 0.000 0.862 155 G HN 0.547 nan 8.290 nan 0.000 0.547 156 K N -0.693 119.733 120.400 0.044 0.000 1.985 156 K HA 0.109 4.429 4.320 0.000 0.000 0.210 156 K C 1.686 178.316 176.600 0.050 0.000 1.047 156 K CA 1.462 57.776 56.287 0.044 0.000 0.932 156 K CB -0.134 32.392 32.500 0.044 0.000 0.716 156 K HN 0.482 nan 8.250 nan 0.000 0.439 157 M N 2.492 122.128 119.600 0.061 0.000 2.194 157 M HA 0.051 4.531 4.480 0.000 0.000 0.347 157 M C -0.651 175.687 176.300 0.062 0.000 1.439 157 M CA -0.035 55.303 55.300 0.063 0.000 1.131 157 M CB 1.047 33.693 32.600 0.077 0.000 1.733 157 M HN -0.059 nan 8.290 nan 0.000 0.467 158 K N 1.897 122.336 120.400 0.065 0.000 2.087 158 K HA 0.487 4.808 4.320 0.000 0.000 0.255 158 K C 0.898 177.542 176.600 0.075 0.000 0.988 158 K CA 0.073 56.412 56.287 0.086 0.000 0.915 158 K CB 0.886 33.450 32.500 0.107 0.000 1.043 158 K HN 0.917 nan 8.250 nan 0.000 0.457 159 G N 0.306 109.150 108.800 0.072 0.000 2.168 159 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 159 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 159 G C -0.427 174.386 174.900 -0.145 0.000 0.997 159 G CA 0.650 45.709 45.100 -0.069 0.000 0.708 159 G HN 0.445 nan 8.290 nan 0.000 0.520 160 L N -0.410 120.748 121.223 -0.107 0.000 2.436 160 L HA 0.925 5.265 4.340 0.000 0.000 0.268 160 L C -0.243 176.563 176.870 -0.106 0.000 0.974 160 L CA -0.021 54.749 54.840 -0.117 0.000 0.826 160 L CB 1.918 43.945 42.059 -0.054 0.000 1.291 160 L HN 0.984 nan 8.230 nan 0.000 0.406 161 A N 3.591 126.298 122.820 -0.189 0.000 2.469 161 A HA 0.875 5.196 4.320 0.000 0.000 0.299 161 A C -1.768 175.603 177.584 -0.356 0.000 1.098 161 A CA -0.408 51.574 52.037 -0.091 0.000 0.737 161 A CB 1.169 20.204 19.000 0.059 0.000 1.312 161 A HN 0.549 nan 8.150 nan 0.000 0.414 162 F N 0.911 120.801 119.950 -0.100 0.000 2.507 162 F HA 0.586 5.113 4.527 0.000 0.000 0.328 162 F C 0.282 175.886 175.800 -0.326 0.000 1.136 162 F CA -0.417 57.444 58.000 -0.232 0.000 0.930 162 F CB 1.881 40.650 39.000 -0.384 0.000 1.166 162 F HN 0.652 nan 8.300 nan 0.000 0.436 163 I N -0.300 120.129 120.570 -0.234 0.000 3.133 163 I HA 0.703 4.873 4.170 0.000 0.000 0.311 163 I C -1.238 174.768 176.117 -0.184 0.000 1.072 163 I CA -0.984 60.072 61.300 -0.406 0.000 1.015 163 I CB 2.144 39.760 38.000 -0.639 0.000 1.233 163 I HN 0.455 nan 8.210 nan 0.000 0.473 164 Q N 1.491 121.168 119.800 -0.204 0.000 2.375 164 Q HA 0.287 4.627 4.340 0.000 0.000 0.271 164 Q C -1.461 174.299 176.000 -0.400 0.000 1.074 164 Q CA -0.889 54.830 55.803 -0.140 0.000 0.808 164 Q CB 2.495 31.172 28.738 -0.102 0.000 1.327 164 Q HN 0.771 nan 8.270 nan 0.000 0.441 165 D N 1.316 121.416 120.400 -0.499 0.000 2.478 165 D HA 0.175 4.815 4.640 0.000 0.000 0.269 165 D C -1.909 173.990 176.300 -0.669 0.000 1.232 165 D CA -1.744 51.538 54.000 -1.197 0.000 1.059 165 D CB 0.208 40.585 40.800 -0.705 0.000 1.104 165 D HN 0.151 nan 8.370 nan 0.000 0.566 166 P HA -0.010 nan 4.420 nan 0.000 0.222 166 P C -0.005 177.206 177.300 -0.148 0.000 1.147 166 P CA 1.134 64.074 63.100 -0.266 0.000 0.790 166 P CB 0.129 31.726 31.700 -0.171 0.000 0.780 167 D N -2.295 118.031 120.400 -0.123 0.000 2.339 167 D HA 0.229 4.869 4.640 0.000 0.000 0.217 167 D C 1.391 177.532 176.300 -0.266 0.000 1.050 167 D CA 0.739 54.648 54.000 -0.151 0.000 0.856 167 D CB -0.161 40.545 40.800 -0.156 0.000 0.922 167 D HN 0.070 nan 8.370 nan 0.000 0.518 168 G N -0.160 108.524 108.800 -0.193 0.000 2.176 168 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 168 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 168 G C -0.202 174.705 174.900 0.012 0.000 0.986 168 G CA -0.534 44.506 45.100 -0.099 0.000 0.643 168 G HN 0.238 nan 8.290 nan 0.000 0.522 169 Y N -0.063 120.324 120.300 0.145 0.000 2.511 169 Y HA 0.455 5.005 4.550 0.000 0.000 0.332 169 Y C 0.852 176.978 175.900 0.378 0.000 1.177 169 Y CA -0.658 57.598 58.100 0.260 0.000 1.422 169 Y CB 0.326 38.950 38.460 0.272 0.000 1.271 169 Y HN 0.190 nan 8.280 nan 0.000 0.550 170 W N 4.263 125.736 121.300 0.289 0.000 2.261 170 W HA 0.496 5.156 4.660 0.000 0.000 0.323 170 W C -0.544 176.159 176.519 0.306 0.000 1.243 170 W CA -1.263 56.217 57.345 0.225 0.000 1.210 170 W CB 0.148 29.699 29.460 0.152 0.000 1.149 170 W HN 0.236 nan 8.180 nan 0.000 0.562 171 I N 2.455 123.290 120.570 0.442 0.000 2.468 171 I HA 0.119 4.289 4.170 0.000 0.000 0.285 171 I C 0.033 176.167 176.117 0.027 0.000 1.039 171 I CA -1.077 60.391 61.300 0.280 0.000 1.074 171 I CB 1.607 39.733 38.000 0.209 0.000 1.228 171 I HN 0.279 nan 8.210 nan 0.000 0.436 172 Q N 5.817 125.535 119.800 -0.136 0.000 2.352 172 Q HA 0.360 4.700 4.340 0.000 0.000 0.260 172 Q C -1.079 174.713 176.000 -0.347 0.000 0.976 172 Q CA -0.096 55.279 55.803 -0.714 0.000 0.881 172 Q CB 1.077 29.448 28.738 -0.612 0.000 1.235 172 Q HN 0.456 nan 8.270 nan 0.000 0.419 173 I N 6.116 126.441 120.570 -0.407 0.000 2.439 173 I HA 0.403 4.573 4.170 0.000 0.000 0.285 173 I C -0.588 175.420 176.117 -0.182 0.000 1.021 173 I CA -0.399 60.800 61.300 -0.169 0.000 1.091 173 I CB 0.877 38.851 38.000 -0.043 0.000 1.242 173 I HN 0.667 nan 8.210 nan 0.000 0.439 174 L N 6.209 127.363 121.223 -0.114 0.000 2.415 174 L HA 0.632 4.972 4.340 0.000 0.000 0.256 174 L C -1.195 175.638 176.870 -0.063 0.000 1.010 174 L CA -0.542 54.239 54.840 -0.100 0.000 0.826 174 L CB 2.685 44.686 42.059 -0.095 0.000 1.405 174 L HN 0.462 nan 8.230 nan 0.000 0.410 175 N N 2.907 121.575 118.700 -0.053 0.000 2.546 175 N HA 0.438 5.178 4.740 0.000 0.000 0.238 175 N C -2.193 173.307 175.510 -0.015 0.000 0.984 175 N CA -2.402 50.630 53.050 -0.031 0.000 0.935 175 N CB 1.547 40.022 38.487 -0.020 0.000 1.122 175 N HN 0.360 nan 8.380 nan 0.000 0.510 176 P HA -0.068 nan 4.420 nan 0.000 0.218 176 P C 0.433 177.734 177.300 0.003 0.000 1.148 176 P CA 1.065 64.163 63.100 -0.003 0.000 0.822 176 P CB 0.373 32.072 31.700 -0.003 0.000 0.784 177 N N -0.844 117.857 118.700 0.002 0.000 2.461 177 N HA -0.016 4.724 4.740 0.000 0.000 0.188 177 N C 0.953 176.470 175.510 0.012 0.000 1.134 177 N CA 0.693 53.746 53.050 0.006 0.000 0.878 177 N CB 0.012 38.501 38.487 0.004 0.000 0.972 177 N HN 0.300 nan 8.380 nan 0.000 0.456 178 K N -0.824 119.585 120.400 0.015 0.000 2.438 178 K HA 0.272 4.592 4.320 0.000 0.000 0.206 178 K C 0.954 177.569 176.600 0.025 0.000 1.081 178 K CA -0.225 56.077 56.287 0.025 0.000 1.053 178 K CB 0.497 33.021 32.500 0.039 0.000 0.908 178 K HN -0.124 nan 8.250 nan 0.000 0.556 179 M N 0.808 120.419 119.600 0.019 0.000 2.156 179 M HA 0.042 4.522 4.480 0.000 0.000 0.264 179 M C 2.217 178.531 176.300 0.024 0.000 1.067 179 M CA 1.194 56.507 55.300 0.021 0.000 1.131 179 M CB -0.904 31.706 32.600 0.017 0.000 1.368 179 M HN 0.182 nan 8.290 nan 0.000 0.416 180 A N -0.405 122.427 122.820 0.021 0.000 1.927 180 A HA -0.196 4.124 4.320 0.000 0.000 0.220 180 A C 2.211 179.808 177.584 0.021 0.000 1.185 180 A CA 2.462 54.511 52.037 0.020 0.000 0.639 180 A CB -1.282 17.728 19.000 0.017 0.000 0.820 180 A HN 0.535 nan 8.150 nan 0.000 0.451 181 T N -0.117 114.451 114.554 0.023 0.000 3.035 181 T HA 0.089 4.439 4.350 0.000 0.000 0.268 181 T C 1.070 175.787 174.700 0.028 0.000 1.109 181 T CA 1.107 63.221 62.100 0.023 0.000 1.119 181 T CB -0.239 68.643 68.868 0.024 0.000 0.900 181 T HN 0.374 nan 8.240 nan 0.000 0.503 182 L N -0.460 120.782 121.223 0.031 0.000 2.791 182 L HA 0.517 4.857 4.340 0.000 0.000 0.239 182 L C 0.152 177.043 176.870 0.034 0.000 1.203 182 L CA -0.103 54.758 54.840 0.036 0.000 1.002 182 L CB -0.304 41.780 42.059 0.042 0.000 1.295 182 L HN 0.162 nan 8.230 nan 0.000 0.504 183 M N 0.000 119.618 119.600 0.030 0.000 2.572 183 M HA 0.000 4.480 4.480 0.000 0.000 0.227 183 M CA 0.000 55.317 55.300 0.029 0.000 0.988 183 M CB 0.000 32.618 32.600 0.030 0.000 1.302 183 M HN 0.000 nan 8.290 nan 0.000 0.411