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 2r8z_1_H DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.031 0.000 1.165 8 L CA 0.000 54.853 54.840 0.022 0.000 0.813 8 L CB 0.000 42.068 42.059 0.015 0.000 0.961 9 A N 1.003 123.840 122.820 0.028 0.000 2.401 9 A HA 0.840 5.161 4.320 0.001 0.000 0.259 9 A C 0.622 178.228 177.584 0.037 0.000 1.103 9 A CA 0.397 52.454 52.037 0.033 0.000 0.789 9 A CB 0.229 19.242 19.000 0.022 0.000 1.035 9 A HN 2.590 nan 8.150 nan 0.000 0.491 10 T N -1.772 112.817 114.554 0.058 0.000 2.926 10 T HA 0.346 4.697 4.350 0.001 0.000 0.289 10 T C 1.038 175.757 174.700 0.032 0.000 1.054 10 T CA -0.041 62.101 62.100 0.069 0.000 1.015 10 T CB 0.666 69.621 68.868 0.145 0.000 1.167 10 T HN 1.355 nan 8.240 nan 0.000 0.526 11 C N -0.461 118.808 119.300 -0.050 0.000 2.466 11 C HA 0.207 4.667 4.460 0.001 0.000 0.283 11 C C 1.429 176.222 174.990 -0.329 0.000 1.472 11 C CA -0.269 58.619 59.018 -0.218 0.000 1.765 11 C CB -2.378 25.163 27.740 -0.331 0.000 1.724 11 C HN 0.802 nan 8.230 nan 0.000 0.560 12 Y N 1.867 122.202 120.300 0.058 0.000 2.467 12 Y HA 0.490 5.040 4.550 0.001 0.000 0.250 12 Y C 1.492 177.438 175.900 0.076 0.000 1.155 12 Y CA 0.551 58.695 58.100 0.073 0.000 1.249 12 Y CB -0.150 38.376 38.460 0.110 0.000 1.146 12 Y HN 0.604 nan 8.280 nan 0.000 0.524 13 G N 0.160 109.063 108.800 0.172 0.000 2.440 13 G HA2 -0.062 3.898 3.960 0.001 0.000 0.684 13 G HA3 -0.062 3.898 3.960 0.001 0.000 0.684 13 G C -3.197 171.784 174.900 0.135 0.000 1.309 13 G CA -1.643 43.535 45.100 0.131 0.000 0.931 13 G HN -0.172 nan 8.290 nan 0.000 0.612 14 P HA 0.427 nan 4.420 nan 0.000 0.269 14 P C 0.362 177.735 177.300 0.121 0.000 1.209 14 P CA -0.052 63.102 63.100 0.089 0.000 0.776 14 P CB 1.149 32.889 31.700 0.065 0.000 0.876 15 V N -0.496 119.476 119.914 0.097 0.000 2.960 15 V HA 0.735 4.856 4.120 0.001 0.000 0.315 15 V C 0.023 176.158 176.094 0.067 0.000 1.087 15 V CA -1.050 61.312 62.300 0.103 0.000 0.982 15 V CB 1.621 33.461 31.823 0.028 0.000 1.039 15 V HN 0.596 nan 8.190 nan 0.000 0.437 16 S N 2.065 117.809 115.700 0.074 0.000 2.585 16 S HA 0.560 5.030 4.470 0.001 0.000 0.273 16 S C 1.372 175.992 174.600 0.032 0.000 1.339 16 S CA 0.073 58.304 58.200 0.053 0.000 1.028 16 S CB 1.219 64.455 63.200 0.060 0.000 0.906 16 S HN 1.940 nan 8.310 nan 0.000 0.528 17 A N 1.463 124.298 122.820 0.026 0.000 1.940 17 A HA -0.149 4.171 4.320 0.001 0.000 0.219 17 A C 1.931 179.524 177.584 0.016 0.000 1.176 17 A CA 1.844 53.892 52.037 0.018 0.000 0.631 17 A CB -1.164 17.846 19.000 0.017 0.000 0.814 17 A HN 0.968 nan 8.150 nan 0.000 0.446 18 D N -0.174 120.240 120.400 0.024 0.000 2.116 18 D HA -0.133 4.508 4.640 0.001 0.000 0.193 18 D C 1.996 178.310 176.300 0.023 0.000 0.998 18 D CA 1.698 55.713 54.000 0.026 0.000 0.836 18 D CB -0.209 40.613 40.800 0.036 0.000 0.951 18 D HN 0.181 nan 8.370 nan 0.000 0.449 19 V N 0.620 120.549 119.914 0.025 0.000 2.343 19 V HA -0.247 3.873 4.120 0.001 0.000 0.247 19 V C 2.538 178.611 176.094 -0.035 0.000 1.051 19 V CA 1.689 63.991 62.300 0.003 0.000 1.036 19 V CB -0.445 31.381 31.823 0.005 0.000 0.654 19 V HN 0.208 nan 8.190 nan 0.000 0.451 20 M N 0.559 120.140 119.600 -0.031 0.000 2.117 20 M HA -0.082 4.399 4.480 0.001 0.000 0.262 20 M C 2.051 178.340 176.300 -0.018 0.000 1.065 20 M CA 2.128 57.408 55.300 -0.033 0.000 1.114 20 M CB -0.693 31.896 32.600 -0.019 0.000 1.361 20 M HN 0.274 nan 8.290 nan 0.000 0.408 21 A N -0.315 122.502 122.820 -0.005 0.000 1.902 21 A HA -0.204 4.117 4.320 0.001 0.000 0.217 21 A C 2.162 179.747 177.584 0.001 0.000 1.181 21 A CA 1.993 54.031 52.037 0.001 0.000 0.623 21 A CB -0.634 18.370 19.000 0.007 0.000 0.818 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 K N -0.297 120.105 120.400 0.003 0.000 2.057 22 K HA -0.061 4.259 4.320 0.001 0.000 0.207 22 K C 2.265 178.864 176.600 -0.000 0.000 1.049 22 K CA 1.192 57.483 56.287 0.008 0.000 0.931 22 K CB -0.330 32.180 32.500 0.018 0.000 0.714 22 K HN 0.436 nan 8.250 nan 0.000 0.440 23 A N 1.475 124.285 122.820 -0.018 0.000 1.972 23 A HA -0.192 4.128 4.320 0.001 0.000 0.219 23 A C 2.062 179.637 177.584 -0.015 0.000 1.169 23 A CA 1.306 53.327 52.037 -0.027 0.000 0.635 23 A CB -0.329 18.634 19.000 -0.061 0.000 0.810 23 A HN 0.251 nan 8.150 nan 0.000 0.446 24 E N 0.466 120.659 120.200 -0.011 0.000 2.204 24 E HA -0.158 4.193 4.350 0.001 0.000 0.195 24 E C 0.915 177.514 176.600 -0.002 0.000 0.990 24 E CA 0.920 57.317 56.400 -0.006 0.000 0.821 24 E CB -0.230 29.468 29.700 -0.004 0.000 0.750 24 E HN 0.668 nan 8.360 nan 0.000 0.477 25 N N 0.214 118.914 118.700 0.000 0.000 2.236 25 N HA 0.040 4.780 4.740 0.001 0.000 0.196 25 N C -0.162 175.351 175.510 0.005 0.000 1.114 25 N CA -0.185 52.867 53.050 0.003 0.000 0.859 25 N CB 0.698 39.189 38.487 0.006 0.000 0.982 25 N HN 0.058 nan 8.380 nan 0.000 0.493 26 I N 1.664 122.237 120.570 0.005 0.000 2.452 26 I HA 0.076 4.246 4.170 0.001 0.000 0.287 26 I C 1.432 177.551 176.117 0.004 0.000 1.079 26 I CA 0.334 61.640 61.300 0.009 0.000 1.387 26 I CB 0.957 38.963 38.000 0.010 0.000 1.404 26 I HN -0.063 nan 8.210 nan 0.000 0.522 27 R N 4.444 124.946 120.500 0.004 0.000 2.335 27 R HA 0.283 4.623 4.340 0.001 0.000 0.210 27 R C -0.404 175.892 176.300 -0.007 0.000 0.892 27 R CA -0.119 55.979 56.100 -0.004 0.000 1.048 27 R CB 0.636 30.931 30.300 -0.008 0.000 1.067 27 R HN 0.434 nan 8.270 nan 0.000 0.524 28 L N 0.953 122.177 121.223 0.002 0.000 2.470 28 L HA 0.442 4.783 4.340 0.001 0.000 0.268 28 L C -1.731 175.151 176.870 0.020 0.000 0.964 28 L CA -0.997 53.843 54.840 -0.000 0.000 0.839 28 L CB 1.898 43.949 42.059 -0.014 0.000 1.276 28 L HN -0.156 nan 8.230 nan 0.000 0.403 29 L N 6.381 127.609 121.223 0.008 0.000 2.280 29 L HA 0.652 4.993 4.340 0.001 0.000 0.287 29 L C -1.063 175.793 176.870 -0.024 0.000 1.023 29 L CA -0.038 54.801 54.840 -0.001 0.000 0.819 29 L CB 0.938 42.993 42.059 -0.007 0.000 1.212 29 L HN 0.569 nan 8.230 nan 0.000 0.420 30 I N 6.099 126.633 120.570 -0.061 0.000 2.359 30 I HA 0.384 4.555 4.170 0.001 0.000 0.294 30 I C -0.646 175.209 176.117 -0.436 0.000 0.987 30 I CA -0.598 60.601 61.300 -0.168 0.000 1.225 30 I CB 1.369 39.327 38.000 -0.071 0.000 1.366 30 I HN 0.477 nan 8.210 nan 0.000 0.466 31 L N 4.589 125.614 121.223 -0.331 0.000 2.365 31 L HA 0.448 4.789 4.340 0.001 0.000 0.273 31 L C -0.373 176.348 176.870 -0.248 0.000 1.000 31 L CA -0.838 53.819 54.840 -0.305 0.000 0.819 31 L CB 1.934 43.931 42.059 -0.104 0.000 1.284 31 L HN 0.492 nan 8.230 nan 0.000 0.418 32 D N 0.867 121.141 120.400 -0.210 0.000 2.362 32 D HA 0.169 4.809 4.640 0.001 0.000 0.242 32 D C 0.492 176.822 176.300 0.050 0.000 1.132 32 D CA -0.125 53.879 54.000 0.006 0.000 0.907 32 D CB 1.911 42.769 40.800 0.097 0.000 1.195 32 D HN 0.175 nan 8.370 nan 0.000 0.429 33 V N 1.458 121.429 119.914 0.094 0.000 2.398 33 V HA -0.009 4.111 4.120 0.001 0.000 0.236 33 V C 0.387 176.538 176.094 0.094 0.000 1.054 33 V CA 0.721 63.100 62.300 0.132 0.000 1.060 33 V CB -0.313 31.614 31.823 0.173 0.000 0.707 33 V HN 0.565 nan 8.190 nan 0.000 0.480 34 D N 0.837 121.280 120.400 0.071 0.000 2.358 34 D HA 0.358 4.998 4.640 0.001 0.000 0.258 34 D C 1.136 177.459 176.300 0.038 0.000 1.223 34 D CA 1.328 55.349 54.000 0.036 0.000 0.886 34 D CB 0.931 41.749 40.800 0.030 0.000 1.120 34 D HN 0.555 nan 8.370 nan 0.000 0.482 35 G N 1.383 110.196 108.800 0.022 0.000 2.199 35 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 35 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 35 G C 0.877 175.801 174.900 0.040 0.000 0.982 35 G CA 0.343 45.460 45.100 0.028 0.000 0.632 35 G HN 0.475 nan 8.290 nan 0.000 0.529 36 V N -0.160 119.785 119.914 0.050 0.000 2.950 36 V HA 0.341 4.461 4.120 0.001 0.000 0.231 36 V C 2.410 178.544 176.094 0.067 0.000 1.205 36 V CA 1.302 63.635 62.300 0.054 0.000 1.239 36 V CB -0.103 31.751 31.823 0.051 0.000 1.050 36 V HN 0.216 nan 8.190 nan 0.000 0.498 37 L N 0.932 122.214 121.223 0.098 0.000 2.418 37 L HA 0.143 4.484 4.340 0.001 0.000 0.218 37 L C 1.140 178.082 176.870 0.121 0.000 1.125 37 L CA 0.710 55.651 54.840 0.169 0.000 0.835 37 L CB 0.066 42.306 42.059 0.301 0.000 0.953 37 L HN 0.502 nan 8.230 nan 0.000 0.454 38 S N -2.265 113.447 115.700 0.020 0.000 2.715 38 S HA 0.195 4.666 4.470 0.001 0.000 0.307 38 S C 0.298 174.889 174.600 -0.016 0.000 1.119 38 S CA -0.512 57.648 58.200 -0.067 0.000 0.937 38 S CB 1.514 64.612 63.200 -0.170 0.000 1.150 38 S HN 0.201 nan 8.310 nan 0.000 0.521 39 D N -0.855 119.536 120.400 -0.015 0.000 2.324 39 D HA 0.187 4.827 4.640 0.001 0.000 0.235 39 D C 1.318 177.610 176.300 -0.014 0.000 1.095 39 D CA 0.680 54.679 54.000 -0.001 0.000 0.871 39 D CB -0.674 40.134 40.800 0.015 0.000 0.906 39 D HN 1.342 nan 8.370 nan 0.000 0.522 40 G N -0.054 108.732 108.800 -0.024 0.000 2.175 40 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 40 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 40 G C 0.044 174.907 174.900 -0.061 0.000 0.982 40 G CA 0.188 45.271 45.100 -0.028 0.000 0.641 40 G HN 0.397 nan 8.290 nan 0.000 0.527 41 L N 1.252 122.420 121.223 -0.091 0.000 2.343 41 L HA 0.636 4.976 4.340 0.001 0.000 0.275 41 L C 0.259 177.023 176.870 -0.177 0.000 1.056 41 L CA -1.174 53.547 54.840 -0.198 0.000 0.804 41 L CB 1.243 43.084 42.059 -0.364 0.000 1.203 41 L HN -0.069 nan 8.230 nan 0.000 0.440 42 I N 2.452 122.891 120.570 -0.218 0.000 2.355 42 I HA 0.264 4.434 4.170 0.001 0.000 0.288 42 I C -0.568 175.433 176.117 -0.193 0.000 0.999 42 I CA -0.594 60.638 61.300 -0.113 0.000 1.163 42 I CB 1.036 39.002 38.000 -0.055 0.000 1.316 42 I HN 0.364 nan 8.210 nan 0.000 0.454 43 Y N 6.440 126.722 120.300 -0.030 0.000 2.350 43 Y HA 0.531 5.081 4.550 0.000 0.000 0.340 43 Y C 0.404 176.297 175.900 -0.011 0.000 1.006 43 Y CA -0.311 57.777 58.100 -0.020 0.000 1.166 43 Y CB 1.202 39.649 38.460 -0.023 0.000 1.168 43 Y HN 0.403 nan 8.280 nan 0.000 0.502 44 M N 2.831 122.492 119.600 0.103 0.000 2.395 44 M HA 0.612 5.093 4.480 0.001 0.000 0.307 44 M C 0.209 176.545 176.300 0.060 0.000 1.091 44 M CA -0.586 54.752 55.300 0.064 0.000 0.919 44 M CB 2.322 34.938 32.600 0.027 0.000 1.662 44 M HN 0.812 nan 8.290 nan 0.000 0.440 45 G N 0.570 109.400 108.800 0.050 0.000 2.644 45 G HA2 0.356 4.317 3.960 0.001 0.000 0.307 45 G HA3 0.356 4.317 3.960 0.001 0.000 0.307 45 G C 0.106 175.022 174.900 0.027 0.000 1.250 45 G CA -0.556 44.568 45.100 0.039 0.000 0.996 45 G HN 0.711 nan 8.290 nan 0.000 0.489 46 N N 0.002 118.716 118.700 0.022 0.000 2.409 46 N HA -0.060 4.680 4.740 0.001 0.000 0.179 46 N C 0.856 176.375 175.510 0.016 0.000 1.032 46 N CA 0.452 53.512 53.050 0.017 0.000 0.898 46 N CB 0.206 38.701 38.487 0.015 0.000 0.971 46 N HN 0.369 nan 8.380 nan 0.000 0.441 47 N N 0.282 118.992 118.700 0.017 0.000 2.378 47 N HA 0.126 4.867 4.740 0.001 0.000 0.243 47 N C 0.714 176.234 175.510 0.017 0.000 1.137 47 N CA 0.203 53.262 53.050 0.015 0.000 0.862 47 N CB 0.549 39.044 38.487 0.014 0.000 1.116 47 N HN 0.210 nan 8.380 nan 0.000 0.499 48 G N 0.933 109.745 108.800 0.019 0.000 2.155 48 G HA2 -0.311 3.649 3.960 0.001 0.000 0.257 48 G HA3 -0.311 3.649 3.960 0.001 0.000 0.257 48 G C -0.164 174.752 174.900 0.026 0.000 0.983 48 G CA 0.084 45.197 45.100 0.021 0.000 0.676 48 G HN 0.420 nan 8.290 nan 0.000 0.528 49 E N 0.521 120.738 120.200 0.028 0.000 2.413 49 E HA 0.465 4.815 4.350 0.001 0.000 0.263 49 E C 0.360 176.988 176.600 0.045 0.000 1.015 49 E CA 0.389 56.809 56.400 0.033 0.000 0.916 49 E CB 0.839 30.558 29.700 0.032 0.000 0.947 49 E HN 0.490 nan 8.360 nan 0.000 0.440 50 E N 3.164 123.394 120.200 0.050 0.000 2.241 50 E HA 0.340 4.690 4.350 0.001 0.000 0.263 50 E C -1.377 175.265 176.600 0.071 0.000 0.882 50 E CA -0.498 55.941 56.400 0.066 0.000 0.769 50 E CB 0.761 30.495 29.700 0.057 0.000 1.185 50 E HN 0.400 nan 8.360 nan 0.000 0.415 51 L N 3.213 124.496 121.223 0.099 0.000 2.333 51 L HA 0.649 4.989 4.340 0.001 0.000 0.269 51 L C -0.245 176.691 176.870 0.110 0.000 1.010 51 L CA -0.921 53.956 54.840 0.061 0.000 0.818 51 L CB 2.007 44.037 42.059 -0.048 0.000 1.306 51 L HN 0.382 nan 8.230 nan 0.000 0.430 52 K N 0.859 121.264 120.400 0.008 0.000 2.469 52 K HA 0.788 5.108 4.320 0.001 0.000 0.254 52 K C -1.522 174.907 176.600 -0.285 0.000 0.939 52 K CA -0.634 55.591 56.287 -0.103 0.000 0.812 52 K CB 2.409 34.769 32.500 -0.233 0.000 1.301 52 K HN 0.700 nan 8.250 nan 0.000 0.433 53 A N 3.585 126.222 122.820 -0.306 0.000 2.292 53 A HA 0.677 4.997 4.320 0.001 0.000 0.319 53 A C -1.232 176.083 177.584 -0.449 0.000 1.206 53 A CA -0.461 51.418 52.037 -0.264 0.000 0.835 53 A CB 0.017 18.967 19.000 -0.083 0.000 1.164 53 A HN 0.553 nan 8.150 nan 0.000 0.505 54 F N 0.624 120.593 119.950 0.031 0.000 2.556 54 F HA 0.451 4.978 4.527 0.001 0.000 0.327 54 F C 0.465 176.284 175.800 0.032 0.000 1.059 54 F CA -0.653 57.367 58.000 0.034 0.000 0.953 54 F CB 2.142 41.159 39.000 0.028 0.000 1.227 54 F HN 0.657 nan 8.300 nan 0.000 0.478 55 N N 0.186 119.032 118.700 0.243 0.000 2.424 55 N HA 0.310 5.051 4.740 0.001 0.000 0.271 55 N C 0.546 176.138 175.510 0.136 0.000 0.985 55 N CA -0.497 52.641 53.050 0.147 0.000 0.921 55 N CB 1.752 40.309 38.487 0.116 0.000 1.149 55 N HN 0.566 nan 8.380 nan 0.000 0.492 56 V N 3.544 123.523 119.914 0.108 0.000 2.626 56 V HA -0.073 4.047 4.120 0.001 0.000 0.252 56 V C 1.785 177.947 176.094 0.113 0.000 1.067 56 V CA 1.350 63.710 62.300 0.099 0.000 1.081 56 V CB -0.441 31.428 31.823 0.077 0.000 0.686 56 V HN 0.660 nan 8.190 nan 0.000 0.468 57 R N 0.062 120.624 120.500 0.104 0.000 2.115 57 R HA -0.084 4.256 4.340 0.001 0.000 0.230 57 R C 2.023 178.417 176.300 0.157 0.000 1.111 57 R CA 1.563 57.736 56.100 0.121 0.000 0.976 57 R CB -0.499 29.854 30.300 0.087 0.000 0.870 57 R HN 0.557 nan 8.270 nan 0.000 0.445 58 D N 0.016 120.493 120.400 0.129 0.000 2.117 58 D HA -0.103 4.538 4.640 0.001 0.000 0.197 58 D C 1.892 178.253 176.300 0.101 0.000 0.987 58 D CA 1.485 55.553 54.000 0.114 0.000 0.829 58 D CB -0.509 40.357 40.800 0.109 0.000 0.961 58 D HN 0.331 nan 8.370 nan 0.000 0.460 59 G N -0.224 108.636 108.800 0.100 0.000 2.446 59 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 59 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 59 G C 1.632 176.581 174.900 0.080 0.000 1.168 59 G CA 0.839 45.978 45.100 0.065 0.000 0.771 59 G HN 0.311 nan 8.290 nan 0.000 0.551 60 Y N 1.813 122.125 120.300 0.021 0.000 2.128 60 Y HA -0.117 4.434 4.550 0.001 0.000 0.284 60 Y C 2.850 178.764 175.900 0.024 0.000 1.154 60 Y CA 1.953 60.066 58.100 0.022 0.000 1.149 60 Y CB -0.484 37.993 38.460 0.028 0.000 0.976 60 Y HN 0.149 nan 8.280 nan 0.000 0.505 61 G N 0.159 109.047 108.800 0.146 0.000 2.421 61 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 61 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 61 G C 1.690 176.580 174.900 -0.017 0.000 1.171 61 G CA 1.368 46.510 45.100 0.070 0.000 0.775 61 G HN 0.499 nan 8.290 nan 0.000 0.543 62 I N 0.199 120.763 120.570 -0.009 0.000 2.208 62 I HA -0.171 4.000 4.170 0.001 0.000 0.245 62 I C 2.989 179.067 176.117 -0.066 0.000 1.097 62 I CA 0.871 62.154 61.300 -0.029 0.000 1.363 62 I CB -0.114 37.874 38.000 -0.020 0.000 1.051 62 I HN -0.002 nan 8.210 nan 0.000 0.413 63 R N 0.143 120.579 120.500 -0.106 0.000 2.081 63 R HA -0.139 4.202 4.340 0.001 0.000 0.235 63 R C 2.370 178.566 176.300 -0.172 0.000 1.131 63 R CA 1.460 57.475 56.100 -0.142 0.000 0.960 63 R CB -1.437 28.754 30.300 -0.180 0.000 0.856 63 R HN 0.417 nan 8.270 nan 0.000 0.436 64 C N 0.267 119.422 119.300 -0.242 0.000 2.429 64 C HA -0.052 4.408 4.460 0.001 0.000 0.277 64 C C 2.900 177.834 174.990 -0.094 0.000 1.262 64 C CA 0.703 59.603 59.018 -0.196 0.000 1.733 64 C CB -1.112 26.503 27.740 -0.209 0.000 2.010 64 C HN 0.559 nan 8.230 nan 0.000 0.483 65 A N 0.423 123.203 122.820 -0.066 0.000 1.858 65 A HA -0.133 4.188 4.320 0.001 0.000 0.216 65 A C 2.095 179.660 177.584 -0.032 0.000 1.190 65 A CA 1.579 53.595 52.037 -0.035 0.000 0.617 65 A CB -0.742 18.245 19.000 -0.020 0.000 0.827 65 A HN 0.596 nan 8.150 nan 0.000 0.443 66 L N -1.148 120.053 121.223 -0.037 0.000 2.131 66 L HA -0.130 4.211 4.340 0.001 0.000 0.210 66 L C 2.522 179.375 176.870 -0.029 0.000 1.092 66 L CA 1.651 56.476 54.840 -0.025 0.000 0.759 66 L CB -0.427 41.616 42.059 -0.027 0.000 0.903 66 L HN 0.398 nan 8.230 nan 0.000 0.435 67 T N -1.974 112.553 114.554 -0.046 0.000 3.107 67 T HA 0.053 4.403 4.350 0.001 0.000 0.249 67 T C 1.108 175.788 174.700 -0.034 0.000 1.096 67 T CA 0.344 62.418 62.100 -0.044 0.000 1.012 67 T CB 0.075 68.905 68.868 -0.064 0.000 0.977 67 T HN 0.139 nan 8.240 nan 0.000 0.527 68 S N 1.593 117.275 115.700 -0.030 0.000 2.661 68 S HA 0.215 4.685 4.470 0.001 0.000 0.245 68 S C 0.035 174.627 174.600 -0.013 0.000 1.117 68 S CA -0.452 57.736 58.200 -0.020 0.000 1.091 68 S CB 0.166 63.354 63.200 -0.020 0.000 0.887 68 S HN 0.497 nan 8.310 nan 0.000 0.491 69 D N 1.399 121.792 120.400 -0.011 0.000 2.837 69 D HA -0.184 4.456 4.640 0.001 0.000 0.230 69 D C -0.665 175.632 176.300 -0.005 0.000 1.152 69 D CA 0.700 54.696 54.000 -0.006 0.000 0.736 69 D CB -1.454 39.343 40.800 -0.005 0.000 1.084 69 D HN 0.546 nan 8.370 nan 0.000 0.429 70 I N 0.631 121.197 120.570 -0.006 0.000 2.382 70 I HA 0.266 4.436 4.170 0.001 0.000 0.286 70 I C 0.554 176.671 176.117 -0.001 0.000 1.002 70 I CA -1.064 60.234 61.300 -0.005 0.000 1.135 70 I CB 1.637 39.633 38.000 -0.006 0.000 1.288 70 I HN -0.086 nan 8.210 nan 0.000 0.448 71 E N 5.299 125.499 120.200 -0.000 0.000 2.383 71 E HA 0.375 4.725 4.350 0.001 0.000 0.264 71 E C -1.216 175.391 176.600 0.011 0.000 1.050 71 E CA -0.068 56.338 56.400 0.010 0.000 0.896 71 E CB 1.133 30.819 29.700 -0.022 0.000 0.982 71 E HN 0.306 nan 8.360 nan 0.000 0.424 72 V N 2.707 122.644 119.914 0.038 0.000 2.588 72 V HA 0.816 4.936 4.120 0.001 0.000 0.304 72 V C -0.371 175.768 176.094 0.075 0.000 1.042 72 V CA -0.512 61.808 62.300 0.033 0.000 0.877 72 V CB 1.334 33.166 31.823 0.016 0.000 0.996 72 V HN 0.805 nan 8.190 nan 0.000 0.425 73 A N 5.106 127.963 122.820 0.063 0.000 2.469 73 A HA 0.967 5.287 4.320 0.001 0.000 0.299 73 A C -1.169 176.469 177.584 0.090 0.000 1.098 73 A CA -0.629 51.485 52.037 0.128 0.000 0.737 73 A CB 1.548 20.641 19.000 0.155 0.000 1.312 73 A HN 0.734 nan 8.150 nan 0.000 0.414 74 I N 1.132 121.789 120.570 0.144 0.000 2.509 74 I HA 0.455 4.626 4.170 0.001 0.000 0.293 74 I C -1.080 175.167 176.117 0.216 0.000 1.020 74 I CA -0.405 60.964 61.300 0.115 0.000 1.088 74 I CB 1.916 39.969 38.000 0.087 0.000 1.267 74 I HN 0.481 nan 8.210 nan 0.000 0.430 75 I N 4.791 125.460 120.570 0.164 0.000 2.439 75 I HA 0.344 4.514 4.170 0.001 0.000 0.283 75 I C -0.347 175.872 176.117 0.169 0.000 1.023 75 I CA -0.281 61.144 61.300 0.208 0.000 1.100 75 I CB 2.005 40.121 38.000 0.195 0.000 1.238 75 I HN 0.443 nan 8.210 nan 0.000 0.445 76 T N 2.912 117.562 114.554 0.162 0.000 2.893 76 T HA 0.476 4.826 4.350 0.001 0.000 0.293 76 T C 0.978 175.746 174.700 0.113 0.000 1.027 76 T CA -0.251 61.928 62.100 0.130 0.000 0.988 76 T CB 1.777 70.718 68.868 0.122 0.000 1.043 76 T HN 0.721 nan 8.240 nan 0.000 0.461 77 G N 3.036 111.892 108.800 0.093 0.000 2.464 77 G HA2 0.087 4.048 3.960 0.001 0.000 0.217 77 G HA3 0.087 4.048 3.960 0.001 0.000 0.217 77 G C 0.758 175.697 174.900 0.065 0.000 1.138 77 G CA 0.211 45.355 45.100 0.073 0.000 0.793 77 G HN 0.633 nan 8.290 nan 0.000 0.539 78 R N -0.488 120.053 120.500 0.067 0.000 2.553 78 R HA 0.593 4.934 4.340 0.001 0.000 0.263 78 R C -0.491 175.849 176.300 0.068 0.000 1.066 78 R CA -0.493 55.643 56.100 0.060 0.000 1.135 78 R CB 0.853 31.186 30.300 0.055 0.000 1.148 78 R HN 0.004 nan 8.270 nan 0.000 0.558 79 K N 0.428 120.864 120.400 0.059 0.000 2.541 79 K HA 0.555 4.876 4.320 0.001 0.000 0.250 79 K C -2.028 174.605 176.600 0.056 0.000 0.950 79 K CA -0.406 55.916 56.287 0.059 0.000 0.805 79 K CB 1.889 34.419 32.500 0.050 0.000 1.166 79 K HN 0.703 nan 8.250 nan 0.000 0.430 80 A N 3.471 126.329 122.820 0.064 0.000 2.488 80 A HA 0.285 4.605 4.320 0.001 0.000 0.298 80 A C 0.026 177.647 177.584 0.061 0.000 1.044 80 A CA -0.703 51.373 52.037 0.064 0.000 0.693 80 A CB 1.725 20.773 19.000 0.081 0.000 1.272 80 A HN 0.789 nan 8.150 nan 0.000 0.402 81 K N 1.537 121.966 120.400 0.048 0.000 2.152 81 K HA -0.186 4.134 4.320 0.001 0.000 0.206 81 K C 1.672 178.301 176.600 0.048 0.000 1.048 81 K CA 2.618 58.928 56.287 0.037 0.000 0.933 81 K CB -0.723 31.794 32.500 0.028 0.000 0.721 81 K HN 0.952 nan 8.250 nan 0.000 0.447 82 L N -1.776 119.492 121.223 0.075 0.000 2.127 82 L HA -0.076 4.265 4.340 0.001 0.000 0.211 82 L C 1.824 178.772 176.870 0.129 0.000 1.089 82 L CA 1.451 56.358 54.840 0.110 0.000 0.757 82 L CB -0.994 41.154 42.059 0.149 0.000 0.899 82 L HN -0.083 nan 8.230 nan 0.000 0.434 83 V N 0.339 120.333 119.914 0.133 0.000 2.379 83 V HA -0.182 3.938 4.120 0.001 0.000 0.245 83 V C 2.663 178.760 176.094 0.005 0.000 1.044 83 V CA 1.899 64.266 62.300 0.111 0.000 1.036 83 V CB -0.702 31.207 31.823 0.144 0.000 0.664 83 V HN 0.530 nan 8.190 nan 0.000 0.453 84 E N 0.195 120.400 120.200 0.008 0.000 2.070 84 E HA -0.272 4.078 4.350 0.001 0.000 0.197 84 E C 1.945 178.519 176.600 -0.043 0.000 1.004 84 E CA 1.673 58.059 56.400 -0.023 0.000 0.805 84 E CB -0.263 29.428 29.700 -0.016 0.000 0.744 84 E HN 0.591 nan 8.360 nan 0.000 0.451 85 D N 0.204 120.587 120.400 -0.028 0.000 2.097 85 D HA -0.159 4.481 4.640 0.001 0.000 0.195 85 D C 1.979 178.225 176.300 -0.089 0.000 0.989 85 D CA 1.016 54.993 54.000 -0.039 0.000 0.827 85 D CB -0.210 40.585 40.800 -0.008 0.000 0.966 85 D HN -0.046 nan 8.370 nan 0.000 0.456 86 R N 0.608 121.016 120.500 -0.153 0.000 2.081 86 R HA -0.062 4.279 4.340 0.001 0.000 0.235 86 R C 2.191 178.334 176.300 -0.261 0.000 1.131 86 R CA 1.306 57.209 56.100 -0.327 0.000 0.960 86 R CB -1.033 28.772 30.300 -0.825 0.000 0.856 86 R HN 0.187 nan 8.270 nan 0.000 0.436 87 C N -0.149 119.036 119.300 -0.191 0.000 2.429 87 C HA 0.013 4.474 4.460 0.001 0.000 0.277 87 C C 2.775 177.703 174.990 -0.103 0.000 1.262 87 C CA 0.835 59.774 59.018 -0.132 0.000 1.733 87 C CB -1.282 26.404 27.740 -0.090 0.000 2.010 87 C HN 0.680 nan 8.230 nan 0.000 0.483 88 A N 1.024 123.790 122.820 -0.091 0.000 1.933 88 A HA -0.207 4.114 4.320 0.001 0.000 0.218 88 A C 2.277 179.820 177.584 -0.069 0.000 1.175 88 A CA 2.600 54.594 52.037 -0.072 0.000 0.628 88 A CB -1.152 17.813 19.000 -0.059 0.000 0.814 88 A HN 0.704 nan 8.150 nan 0.000 0.444 89 T N -1.895 112.612 114.554 -0.079 0.000 2.867 89 T HA 0.003 4.353 4.350 0.001 0.000 0.268 89 T C 1.606 176.266 174.700 -0.066 0.000 1.057 89 T CA 1.438 63.498 62.100 -0.067 0.000 1.136 89 T CB -0.383 68.443 68.868 -0.071 0.000 0.874 89 T HN 0.303 nan 8.240 nan 0.000 0.466 90 L N 0.394 121.566 121.223 -0.084 0.000 2.529 90 L HA 0.372 4.713 4.340 0.001 0.000 0.223 90 L C 1.996 178.829 176.870 -0.060 0.000 1.113 90 L CA 0.411 55.207 54.840 -0.074 0.000 0.861 90 L CB -0.431 41.573 42.059 -0.091 0.000 1.012 90 L HN 0.603 nan 8.230 nan 0.000 0.461 91 G N 1.287 110.051 108.800 -0.060 0.000 2.147 91 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 91 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 91 G C 0.161 175.033 174.900 -0.047 0.000 1.005 91 G CA -0.238 44.831 45.100 -0.052 0.000 0.713 91 G HN 0.285 nan 8.290 nan 0.000 0.515 92 I N 1.560 122.099 120.570 -0.052 0.000 2.396 92 I HA 0.285 4.456 4.170 0.001 0.000 0.289 92 I C 1.703 177.780 176.117 -0.066 0.000 1.056 92 I CA 0.613 61.893 61.300 -0.034 0.000 1.365 92 I CB 1.214 39.196 38.000 -0.030 0.000 1.407 92 I HN 0.273 nan 8.210 nan 0.000 0.509 93 T N 0.239 114.736 114.554 -0.095 0.000 3.010 93 T HA 0.161 4.512 4.350 0.001 0.000 0.257 93 T C 0.363 174.827 174.700 -0.394 0.000 1.020 93 T CA -0.021 61.935 62.100 -0.240 0.000 0.938 93 T CB -0.215 68.473 68.868 -0.299 0.000 1.049 93 T HN 0.501 nan 8.240 nan 0.000 0.522 94 H N 1.073 120.114 119.070 -0.049 0.000 2.691 94 H HA 0.669 5.225 4.556 0.001 0.000 0.281 94 H C -1.145 174.148 175.328 -0.059 0.000 1.121 94 H CA -0.762 55.252 56.048 -0.057 0.000 1.254 94 H CB 1.066 30.862 29.762 0.057 0.000 1.390 94 H HN 0.131 nan 8.280 nan 0.000 0.491 95 L N 3.979 125.111 121.223 -0.150 0.000 2.406 95 L HA 0.423 4.763 4.340 0.001 0.000 0.272 95 L C -1.910 174.809 176.870 -0.252 0.000 0.980 95 L CA -0.768 54.019 54.840 -0.089 0.000 0.831 95 L CB 0.654 42.673 42.059 -0.068 0.000 1.253 95 L HN 0.417 nan 8.230 nan 0.000 0.406 96 Y N 3.753 124.093 120.300 0.068 0.000 2.338 96 Y HA 0.609 5.159 4.550 0.001 0.000 0.328 96 Y C 0.093 176.032 175.900 0.064 0.000 0.965 96 Y CA -0.520 57.620 58.100 0.066 0.000 1.208 96 Y CB 1.553 40.061 38.460 0.081 0.000 1.132 96 Y HN 0.535 nan 8.280 nan 0.000 0.469 97 Q N 0.608 120.504 119.800 0.161 0.000 2.306 97 Q HA 0.526 4.866 4.340 0.001 0.000 0.269 97 Q C 0.624 176.690 176.000 0.110 0.000 1.053 97 Q CA -0.513 55.362 55.803 0.120 0.000 0.879 97 Q CB 2.026 30.812 28.738 0.079 0.000 1.344 97 Q HN 0.982 nan 8.270 nan 0.000 0.464 98 G N 1.272 110.125 108.800 0.088 0.000 2.258 98 G HA2 -0.300 3.660 3.960 0.001 0.000 0.274 98 G HA3 -0.300 3.660 3.960 0.001 0.000 0.274 98 G C -0.109 174.837 174.900 0.077 0.000 1.021 98 G CA 0.724 45.867 45.100 0.073 0.000 0.798 98 G HN 0.391 nan 8.290 nan 0.000 0.507 99 Q N -0.070 119.784 119.800 0.091 0.000 2.462 99 Q HA 0.702 5.043 4.340 0.001 0.000 0.247 99 Q C 1.041 177.081 176.000 0.066 0.000 1.044 99 Q CA 0.006 55.860 55.803 0.085 0.000 0.803 99 Q CB 1.040 29.846 28.738 0.113 0.000 1.190 99 Q HN 0.093 nan 8.270 nan 0.000 0.507 100 S N 2.285 118.013 115.700 0.047 0.000 2.503 100 S HA 0.109 4.580 4.470 0.001 0.000 0.215 100 S C 0.354 174.965 174.600 0.018 0.000 1.003 100 S CA -0.105 58.115 58.200 0.034 0.000 0.910 100 S CB 0.070 63.286 63.200 0.027 0.000 0.790 100 S HN 0.671 nan 8.310 nan 0.000 0.514 101 N N 1.730 120.440 118.700 0.017 0.000 2.868 101 N HA 0.143 4.884 4.740 0.001 0.000 0.252 101 N C 0.839 176.348 175.510 -0.001 0.000 1.130 101 N CA -0.138 52.914 53.050 0.003 0.000 1.026 101 N CB 0.118 38.607 38.487 0.004 0.000 1.335 101 N HN 0.121 nan 8.380 nan 0.000 0.516 102 K N 1.625 122.017 120.400 -0.013 0.000 2.362 102 K HA -0.056 4.265 4.320 0.001 0.000 0.200 102 K C 1.355 177.944 176.600 -0.018 0.000 1.046 102 K CA 0.625 56.906 56.287 -0.010 0.000 0.952 102 K CB 0.189 32.683 32.500 -0.011 0.000 0.753 102 K HN 0.580 nan 8.250 nan 0.000 0.466 103 L N 0.855 122.059 121.223 -0.031 0.000 2.201 103 L HA -0.151 4.189 4.340 0.001 0.000 0.212 103 L C 2.122 179.025 176.870 0.055 0.000 1.105 103 L CA 0.866 55.721 54.840 0.024 0.000 0.775 103 L CB -0.328 41.723 42.059 -0.014 0.000 0.913 103 L HN 0.178 nan 8.230 nan 0.000 0.440 104 I N -0.357 120.217 120.570 0.006 0.000 2.163 104 I HA -0.250 3.920 4.170 0.001 0.000 0.240 104 I C 2.815 178.888 176.117 -0.074 0.000 1.081 104 I CA 1.169 62.461 61.300 -0.013 0.000 1.353 104 I CB -0.576 37.425 38.000 0.001 0.000 1.054 104 I HN 0.171 nan 8.210 nan 0.000 0.407 105 A N 0.836 123.564 122.820 -0.154 0.000 1.908 105 A HA -0.266 4.054 4.320 0.001 0.000 0.218 105 A C 2.312 179.640 177.584 -0.426 0.000 1.181 105 A CA 1.517 53.241 52.037 -0.521 0.000 0.627 105 A CB -1.102 17.497 19.000 -0.668 0.000 0.818 105 A HN 0.488 nan 8.150 nan 0.000 0.445 106 F N 1.158 120.937 119.950 -0.286 0.000 2.095 106 F HA -0.212 4.315 4.527 0.001 0.000 0.298 106 F C 2.579 178.296 175.800 -0.140 0.000 1.104 106 F CA 2.010 59.903 58.000 -0.177 0.000 1.232 106 F CB -0.120 38.807 39.000 -0.120 0.000 0.987 106 F HN 0.221 nan 8.300 nan 0.000 0.475 107 S N -0.209 115.358 115.700 -0.221 0.000 2.356 107 S HA -0.263 4.207 4.470 0.001 0.000 0.223 107 S C 1.580 176.049 174.600 -0.218 0.000 1.032 107 S CA 1.596 59.634 58.200 -0.270 0.000 1.005 107 S CB -0.611 62.523 63.200 -0.111 0.000 0.867 107 S HN 0.586 nan 8.310 nan 0.000 0.449 108 D N 1.107 121.419 120.400 -0.147 0.000 2.149 108 D HA -0.077 4.563 4.640 0.001 0.000 0.198 108 D C 1.840 178.118 176.300 -0.037 0.000 0.990 108 D CA 0.874 54.842 54.000 -0.054 0.000 0.839 108 D CB -0.195 40.625 40.800 0.035 0.000 0.948 108 D HN 0.270 nan 8.370 nan 0.000 0.460 109 L N -0.182 120.970 121.223 -0.118 0.000 2.027 109 L HA -0.126 4.214 4.340 0.001 0.000 0.206 109 L C 2.505 179.272 176.870 -0.172 0.000 1.074 109 L CA 0.728 55.515 54.840 -0.089 0.000 0.745 109 L CB -0.304 41.689 42.059 -0.110 0.000 0.898 109 L HN 0.213 nan 8.230 nan 0.000 0.433 110 L N -0.546 120.493 121.223 -0.307 0.000 2.079 110 L HA -0.256 4.085 4.340 0.001 0.000 0.210 110 L C 2.505 179.271 176.870 -0.174 0.000 1.081 110 L CA 1.287 55.949 54.840 -0.296 0.000 0.752 110 L CB -0.472 41.315 42.059 -0.453 0.000 0.896 110 L HN 0.316 nan 8.230 nan 0.000 0.433 111 E N 0.806 120.921 120.200 -0.142 0.000 2.015 111 E HA -0.202 4.149 4.350 0.001 0.000 0.191 111 E C 2.151 178.723 176.600 -0.045 0.000 0.991 111 E CA 1.391 57.743 56.400 -0.080 0.000 0.802 111 E CB 0.040 29.704 29.700 -0.059 0.000 0.759 111 E HN 0.191 nan 8.360 nan 0.000 0.447 112 K N -0.395 119.993 120.400 -0.021 0.000 2.152 112 K HA -0.068 4.252 4.320 0.001 0.000 0.206 112 K C 1.680 178.280 176.600 0.000 0.000 1.048 112 K CA 1.147 57.445 56.287 0.018 0.000 0.933 112 K CB -0.013 32.538 32.500 0.084 0.000 0.721 112 K HN 0.239 nan 8.250 nan 0.000 0.447 113 L N -0.484 120.709 121.223 -0.049 0.000 2.640 113 L HA 0.236 4.576 4.340 0.001 0.000 0.230 113 L C 0.426 177.264 176.870 -0.053 0.000 1.123 113 L CA -0.174 54.629 54.840 -0.062 0.000 0.900 113 L CB 0.276 42.259 42.059 -0.127 0.000 1.146 113 L HN 0.066 nan 8.230 nan 0.000 0.484 114 A N 1.436 124.223 122.820 -0.055 0.000 2.704 114 A HA -0.256 4.064 4.320 0.001 0.000 0.299 114 A C 0.087 177.639 177.584 -0.055 0.000 1.507 114 A CA 0.837 52.844 52.037 -0.050 0.000 0.776 114 A CB -2.122 16.859 19.000 -0.032 0.000 1.027 114 A HN 0.470 nan 8.150 nan 0.000 0.475 115 I N -0.397 120.128 120.570 -0.075 0.000 2.441 115 I HA 0.677 4.847 4.170 0.001 0.000 0.295 115 I C 0.532 176.602 176.117 -0.077 0.000 0.994 115 I CA -0.343 60.917 61.300 -0.067 0.000 1.144 115 I CB 1.611 39.571 38.000 -0.067 0.000 1.314 115 I HN 0.684 nan 8.210 nan 0.000 0.445 116 A N 8.861 131.653 122.820 -0.047 0.000 2.388 116 A HA 0.472 4.792 4.320 0.001 0.000 0.257 116 A C -1.731 175.845 177.584 -0.014 0.000 1.095 116 A CA -1.319 50.695 52.037 -0.037 0.000 0.791 116 A CB -0.100 18.888 19.000 -0.019 0.000 1.029 116 A HN 0.679 nan 8.150 nan 0.000 0.489 117 P HA -0.245 nan 4.420 nan 0.000 0.217 117 P C 1.035 178.390 177.300 0.092 0.000 1.148 117 P CA 1.701 64.864 63.100 0.105 0.000 0.828 117 P CB 0.065 31.851 31.700 0.144 0.000 0.783 118 E N -0.322 119.906 120.200 0.047 0.000 2.347 118 E HA -0.126 4.225 4.350 0.001 0.000 0.196 118 E C 0.763 177.384 176.600 0.034 0.000 1.008 118 E CA 0.795 57.216 56.400 0.036 0.000 0.852 118 E CB -0.902 28.811 29.700 0.021 0.000 0.783 118 E HN 0.262 nan 8.360 nan 0.000 0.505 119 N N 1.117 119.836 118.700 0.031 0.000 2.295 119 N HA 0.117 4.858 4.740 0.001 0.000 0.221 119 N C -0.628 174.904 175.510 0.037 0.000 1.129 119 N CA 0.069 53.134 53.050 0.024 0.000 0.836 119 N CB 1.274 39.765 38.487 0.008 0.000 1.040 119 N HN -0.009 nan 8.380 nan 0.000 0.494 120 V N 0.546 120.501 119.914 0.069 0.000 2.555 120 V HA 0.703 4.823 4.120 0.001 0.000 0.302 120 V C 0.004 176.159 176.094 0.102 0.000 1.038 120 V CA -1.200 61.162 62.300 0.104 0.000 0.887 120 V CB 1.704 33.649 31.823 0.203 0.000 0.991 120 V HN 0.109 nan 8.190 nan 0.000 0.434 121 A N 3.905 126.780 122.820 0.091 0.000 2.325 121 A HA 0.843 5.163 4.320 0.001 0.000 0.333 121 A C -1.459 176.205 177.584 0.134 0.000 1.155 121 A CA -0.544 51.550 52.037 0.096 0.000 0.814 121 A CB 1.056 20.090 19.000 0.058 0.000 1.206 121 A HN 0.913 nan 8.150 nan 0.000 0.482 122 Y N 1.470 121.781 120.300 0.019 0.000 2.386 122 Y HA 0.516 5.066 4.550 0.001 0.000 0.334 122 Y C -1.098 174.823 175.900 0.036 0.000 1.002 122 Y CA -0.668 57.437 58.100 0.009 0.000 1.068 122 Y CB 2.025 40.449 38.460 -0.061 0.000 1.203 122 Y HN 0.479 nan 8.280 nan 0.000 0.443 123 V N 6.085 125.973 119.914 -0.043 0.000 2.347 123 V HA 0.776 4.896 4.120 0.001 0.000 0.280 123 V C 0.235 176.408 176.094 0.131 0.000 1.021 123 V CA -0.136 62.211 62.300 0.079 0.000 0.847 123 V CB 0.817 32.643 31.823 0.005 0.000 0.990 123 V HN 0.925 nan 8.190 nan 0.000 0.444 124 G N 2.523 111.506 108.800 0.305 0.000 2.730 124 G HA2 0.648 4.608 3.960 0.001 0.000 0.289 124 G HA3 0.648 4.608 3.960 0.001 0.000 0.289 124 G C -0.275 174.732 174.900 0.179 0.000 1.341 124 G CA -0.039 45.255 45.100 0.323 0.000 0.932 124 G HN 0.624 nan 8.290 nan 0.000 0.481 125 D N -1.460 119.028 120.400 0.148 0.000 2.525 125 D HA 0.150 4.790 4.640 0.001 0.000 0.231 125 D C -0.655 175.708 176.300 0.104 0.000 1.216 125 D CA 0.056 54.118 54.000 0.104 0.000 0.813 125 D CB 1.070 41.918 40.800 0.079 0.000 1.108 125 D HN 0.222 nan 8.370 nan 0.000 0.524 126 D N -0.286 120.173 120.400 0.099 0.000 2.610 126 D HA 0.324 4.964 4.640 0.001 0.000 0.271 126 D C 1.390 177.704 176.300 0.024 0.000 1.174 126 D CA -0.656 53.377 54.000 0.055 0.000 0.949 126 D CB 1.830 42.650 40.800 0.034 0.000 1.430 126 D HN -0.170 nan 8.370 nan 0.000 0.467 127 L N 0.976 122.159 121.223 -0.066 0.000 2.191 127 L HA -0.049 4.292 4.340 0.001 0.000 0.212 127 L C 2.270 179.155 176.870 0.025 0.000 1.103 127 L CA 0.611 55.423 54.840 -0.045 0.000 0.769 127 L CB -0.301 41.667 42.059 -0.151 0.000 0.908 127 L HN 0.452 nan 8.230 nan 0.000 0.438 128 I N 0.236 120.806 120.570 0.000 0.000 2.567 128 I HA -0.262 3.909 4.170 0.001 0.000 0.257 128 I C 1.757 177.866 176.117 -0.013 0.000 1.184 128 I CA 1.511 62.812 61.300 0.002 0.000 1.451 128 I CB -0.278 37.724 38.000 0.003 0.000 1.089 128 I HN 0.197 nan 8.210 nan 0.000 0.441 129 D N -0.616 119.787 120.400 0.004 0.000 2.323 129 D HA -0.183 4.457 4.640 0.001 0.000 0.209 129 D C 1.734 177.910 176.300 -0.208 0.000 0.973 129 D CA 0.482 54.417 54.000 -0.107 0.000 0.874 129 D CB -0.384 40.438 40.800 0.037 0.000 0.930 129 D HN 0.585 nan 8.370 nan 0.000 0.521 130 W N 2.109 123.278 121.300 -0.218 0.000 2.355 130 W HA -0.112 4.548 4.660 0.001 0.000 0.309 130 W C -1.239 175.136 176.519 -0.241 0.000 1.206 130 W CA 0.895 58.116 57.345 -0.207 0.000 1.284 130 W CB -0.974 28.409 29.460 -0.129 0.000 1.145 130 W HN 0.014 nan 8.180 nan 0.000 0.502 131 P HA -0.218 nan 4.420 nan 0.000 0.216 131 P C 1.777 178.715 177.300 -0.604 0.000 1.150 131 P CA 2.105 64.932 63.100 -0.455 0.000 0.843 131 P CB -0.251 31.310 31.700 -0.231 0.000 0.787 132 V N -1.362 118.150 119.914 -0.670 0.000 2.302 132 V HA -0.205 3.916 4.120 0.001 0.000 0.243 132 V C 2.410 177.918 176.094 -0.978 0.000 1.036 132 V CA 1.749 63.488 62.300 -0.935 0.000 1.020 132 V CB -1.141 30.086 31.823 -0.992 0.000 0.657 132 V HN 0.059 nan 8.190 nan 0.000 0.453 133 M N -0.253 118.795 119.600 -0.920 0.000 2.144 133 M HA -0.264 4.217 4.480 0.001 0.000 0.260 133 M C 2.217 178.023 176.300 -0.822 0.000 1.067 133 M CA 1.955 56.846 55.300 -0.682 0.000 1.095 133 M CB -0.530 31.878 32.600 -0.320 0.000 1.365 133 M HN 0.377 nan 8.290 nan 0.000 0.406 134 E N 0.572 119.961 120.200 -1.350 0.000 2.160 134 E HA -0.212 4.139 4.350 0.001 0.000 0.195 134 E C 1.520 177.791 176.600 -0.548 0.000 0.991 134 E CA 1.135 56.823 56.400 -1.188 0.000 0.810 134 E CB 0.153 29.114 29.700 -1.232 0.000 0.742 134 E HN 0.492 nan 8.360 nan 0.000 0.466 135 K N 0.238 120.339 120.400 -0.498 0.000 2.356 135 K HA 0.046 4.367 4.320 0.001 0.000 0.195 135 K C 0.813 177.340 176.600 -0.122 0.000 1.037 135 K CA 0.271 56.401 56.287 -0.261 0.000 1.014 135 K CB 0.838 33.201 32.500 -0.228 0.000 0.815 135 K HN 0.049 nan 8.250 nan 0.000 0.507 136 V N -2.334 117.476 119.914 -0.173 0.000 2.997 136 V HA 0.407 4.528 4.120 0.001 0.000 0.311 136 V C 1.344 177.440 176.094 0.003 0.000 1.066 136 V CA -0.334 61.953 62.300 -0.021 0.000 1.039 136 V CB 1.260 33.081 31.823 -0.003 0.000 1.081 136 V HN 0.138 nan 8.190 nan 0.000 0.467 137 G N 1.026 109.851 108.800 0.042 0.000 2.408 137 G HA2 0.025 3.985 3.960 0.001 0.000 0.217 137 G HA3 0.025 3.985 3.960 0.001 0.000 0.217 137 G C 0.299 175.224 174.900 0.042 0.000 1.150 137 G CA 1.076 46.198 45.100 0.036 0.000 0.776 137 G HN 0.796 nan 8.290 nan 0.000 0.542 138 L N 1.679 122.935 121.223 0.055 0.000 2.457 138 L HA 0.530 4.871 4.340 0.001 0.000 0.266 138 L C -0.174 176.758 176.870 0.103 0.000 0.979 138 L CA -0.836 54.047 54.840 0.072 0.000 0.857 138 L CB 1.858 43.949 42.059 0.054 0.000 1.213 138 L HN 0.049 nan 8.230 nan 0.000 0.418 139 S N 3.699 119.473 115.700 0.122 0.000 2.508 139 S HA 0.865 5.335 4.470 0.001 0.000 0.284 139 S C -0.466 174.258 174.600 0.207 0.000 1.192 139 S CA -0.669 57.630 58.200 0.164 0.000 1.070 139 S CB 1.706 65.008 63.200 0.170 0.000 1.004 139 S HN 0.376 nan 8.310 nan 0.000 0.493 140 V N 2.052 122.099 119.914 0.221 0.000 2.531 140 V HA 0.759 4.880 4.120 0.001 0.000 0.301 140 V C 0.134 176.329 176.094 0.168 0.000 1.034 140 V CA -0.769 61.655 62.300 0.207 0.000 0.865 140 V CB 1.372 33.326 31.823 0.219 0.000 0.995 140 V HN 1.188 nan 8.190 nan 0.000 0.424 141 A N 4.411 127.290 122.820 0.098 0.000 2.292 141 A HA 0.808 5.128 4.320 0.001 0.000 0.319 141 A C 0.013 177.598 177.584 0.002 0.000 1.206 141 A CA -0.527 51.547 52.037 0.061 0.000 0.835 141 A CB 1.268 20.284 19.000 0.026 0.000 1.164 141 A HN 1.383 nan 8.150 nan 0.000 0.505 142 V N 0.653 120.578 119.914 0.018 0.000 3.096 142 V HA 0.440 4.560 4.120 0.001 0.000 0.306 142 V C 1.471 177.540 176.094 -0.041 0.000 1.088 142 V CA 0.323 62.615 62.300 -0.014 0.000 1.129 142 V CB 0.068 31.897 31.823 0.011 0.000 1.014 142 V HN 1.426 nan 8.190 nan 0.000 0.486 143 A N 2.296 125.080 122.820 -0.060 0.000 1.948 143 A HA -0.174 4.146 4.320 0.001 0.000 0.220 143 A C 1.456 179.013 177.584 -0.045 0.000 1.177 143 A CA 1.988 53.986 52.037 -0.065 0.000 0.636 143 A CB -0.804 18.163 19.000 -0.055 0.000 0.815 143 A HN 1.215 nan 8.150 nan 0.000 0.449 144 D N -0.966 119.417 120.400 -0.028 0.000 2.643 144 D HA 0.514 5.154 4.640 0.001 0.000 0.244 144 D C 0.307 176.599 176.300 -0.014 0.000 1.257 144 D CA 0.286 54.271 54.000 -0.025 0.000 0.831 144 D CB -0.589 40.200 40.800 -0.019 0.000 1.043 144 D HN 0.376 nan 8.370 nan 0.000 0.488 145 A N 0.409 123.226 122.820 -0.006 0.000 2.327 145 A HA 0.146 4.466 4.320 0.001 0.000 0.255 145 A C 0.425 178.025 177.584 0.026 0.000 1.099 145 A CA -0.419 51.635 52.037 0.027 0.000 0.801 145 A CB 0.015 19.038 19.000 0.037 0.000 1.062 145 A HN 0.508 nan 8.150 nan 0.000 0.496 146 H N 0.715 119.774 119.070 -0.019 0.000 3.094 146 H HA 0.010 4.566 4.556 0.001 0.000 0.320 146 H C -1.625 173.675 175.328 -0.047 0.000 1.000 146 H CA -0.676 55.354 56.048 -0.029 0.000 1.413 146 H CB 0.773 30.520 29.762 -0.026 0.000 1.405 146 H HN 0.224 nan 8.280 nan 0.000 0.586 147 P HA -0.156 nan 4.420 nan 0.000 0.216 147 P C 1.777 179.056 177.300 -0.036 0.000 1.150 147 P CA 1.091 64.092 63.100 -0.164 0.000 0.843 147 P CB 0.181 31.738 31.700 -0.238 0.000 0.787 148 L N -2.031 119.272 121.223 0.133 0.000 2.291 148 L HA -0.106 4.235 4.340 0.001 0.000 0.214 148 L C 2.227 179.057 176.870 -0.066 0.000 1.120 148 L CA 0.590 55.464 54.840 0.057 0.000 0.799 148 L CB -0.567 41.552 42.059 0.099 0.000 0.925 148 L HN 0.019 nan 8.230 nan 0.000 0.446 149 L N -0.183 121.031 121.223 -0.015 0.000 2.095 149 L HA -0.090 4.251 4.340 0.001 0.000 0.204 149 L C 2.272 179.062 176.870 -0.132 0.000 1.080 149 L CA 1.363 56.135 54.840 -0.113 0.000 0.759 149 L CB -0.146 41.911 42.059 -0.003 0.000 0.914 149 L HN 0.043 nan 8.230 nan 0.000 0.439 150 I N 0.447 120.973 120.570 -0.074 0.000 2.091 150 I HA -0.310 3.861 4.170 0.001 0.000 0.240 150 I C -0.340 175.720 176.117 -0.096 0.000 1.046 150 I CA 1.810 63.065 61.300 -0.074 0.000 1.306 150 I CB -1.755 36.205 38.000 -0.068 0.000 1.018 150 I HN 0.283 nan 8.210 nan 0.000 0.404 151 P HA -0.100 nan 4.420 nan 0.000 0.225 151 P C 1.262 178.474 177.300 -0.147 0.000 1.148 151 P CA 1.254 64.287 63.100 -0.112 0.000 0.779 151 P CB -0.084 31.550 31.700 -0.111 0.000 0.780 152 R N -0.438 119.901 120.500 -0.268 0.000 2.153 152 R HA 0.184 4.525 4.340 0.001 0.000 0.218 152 R C 1.105 177.343 176.300 -0.103 0.000 1.072 152 R CA 0.319 56.159 56.100 -0.434 0.000 0.990 152 R CB -0.443 29.108 30.300 -1.249 0.000 0.889 152 R HN 0.129 nan 8.270 nan 0.000 0.452 153 A N 1.319 124.140 122.820 0.002 0.000 2.351 153 A HA 0.055 4.375 4.320 0.001 0.000 0.257 153 A C 0.245 177.912 177.584 0.138 0.000 1.087 153 A CA -0.496 51.637 52.037 0.161 0.000 0.798 153 A CB 0.424 19.503 19.000 0.130 0.000 1.033 153 A HN 0.056 nan 8.150 nan 0.000 0.488 154 D N -0.817 119.690 120.400 0.178 0.000 2.117 154 D HA -0.071 4.570 4.640 0.001 0.000 0.197 154 D C -0.165 176.260 176.300 0.208 0.000 0.987 154 D CA 2.084 56.182 54.000 0.163 0.000 0.829 154 D CB -0.026 40.864 40.800 0.151 0.000 0.961 154 D HN 0.544 nan 8.370 nan 0.000 0.460 155 Y N 0.019 120.352 120.300 0.056 0.000 2.457 155 Y HA 0.392 4.943 4.550 0.001 0.000 0.343 155 Y C -1.329 174.590 175.900 0.032 0.000 0.994 155 Y CA -1.015 57.107 58.100 0.038 0.000 1.031 155 Y CB 1.669 40.148 38.460 0.032 0.000 1.246 155 Y HN -0.392 nan 8.280 nan 0.000 0.449 156 V N 5.444 125.007 119.914 -0.585 0.000 2.384 156 V HA 0.318 4.438 4.120 0.001 0.000 0.287 156 V C 0.071 175.640 176.094 -0.875 0.000 1.020 156 V CA -0.621 61.378 62.300 -0.501 0.000 0.850 156 V CB 1.378 33.040 31.823 -0.269 0.000 0.987 156 V HN 0.902 nan 8.190 nan 0.000 0.436 157 T N 2.636 116.856 114.554 -0.556 0.000 2.900 157 T HA 0.184 4.535 4.350 0.001 0.000 0.307 157 T C 1.057 175.609 174.700 -0.247 0.000 1.065 157 T CA -0.156 61.716 62.100 -0.381 0.000 1.105 157 T CB 0.953 69.745 68.868 -0.126 0.000 0.979 157 T HN 0.512 nan 8.240 nan 0.000 0.544 158 R N 0.800 121.210 120.500 -0.150 0.000 2.119 158 R HA 0.268 4.609 4.340 0.001 0.000 0.222 158 R C 0.609 176.892 176.300 -0.027 0.000 1.088 158 R CA 0.660 56.730 56.100 -0.050 0.000 0.984 158 R CB -0.220 30.119 30.300 0.064 0.000 0.884 158 R HN 0.624 nan 8.270 nan 0.000 0.447 159 I N 0.874 121.415 120.570 -0.049 0.000 2.396 159 I HA 0.289 4.459 4.170 0.001 0.000 0.292 159 I C 0.592 176.698 176.117 -0.019 0.000 0.999 159 I CA -1.375 59.918 61.300 -0.011 0.000 1.310 159 I CB 0.826 38.826 38.000 -0.000 0.000 1.404 159 I HN 0.062 nan 8.210 nan 0.000 0.496 160 A N 4.468 127.288 122.820 -0.000 0.000 2.386 160 A HA 0.524 4.844 4.320 0.001 0.000 0.246 160 A C 0.826 178.415 177.584 0.009 0.000 1.089 160 A CA -0.034 52.003 52.037 -0.000 0.000 0.790 160 A CB -0.132 18.870 19.000 0.004 0.000 1.042 160 A HN 0.910 nan 8.150 nan 0.000 0.497 161 G N -1.016 107.791 108.800 0.011 0.000 2.353 161 G HA2 0.494 4.455 3.960 0.001 0.000 0.239 161 G HA3 0.494 4.455 3.960 0.001 0.000 0.239 161 G C 1.236 176.151 174.900 0.026 0.000 1.295 161 G CA 0.492 45.605 45.100 0.022 0.000 0.884 161 G HN 2.318 nan 8.290 nan 0.000 0.537 162 G N 1.960 110.783 108.800 0.039 0.000 2.184 162 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 162 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 162 G C 1.302 176.232 174.900 0.050 0.000 0.975 162 G CA 0.628 45.754 45.100 0.044 0.000 0.642 162 G HN 0.707 nan 8.290 nan 0.000 0.536 163 R N -0.236 120.291 120.500 0.046 0.000 2.437 163 R HA 0.437 4.777 4.340 0.001 0.000 0.257 163 R C 1.651 177.988 176.300 0.061 0.000 0.927 163 R CA 0.956 57.085 56.100 0.050 0.000 1.078 163 R CB 0.486 30.810 30.300 0.040 0.000 1.161 163 R HN 1.367 nan 8.270 nan 0.000 0.529 164 G N -0.266 108.571 108.800 0.060 0.000 2.174 164 G HA2 -0.174 3.787 3.960 0.001 0.000 0.140 164 G HA3 -0.174 3.787 3.960 0.001 0.000 0.140 164 G C 0.872 175.785 174.900 0.022 0.000 1.031 164 G CA 0.122 45.263 45.100 0.068 0.000 0.728 164 G HN 0.271 nan 8.290 nan 0.000 0.496 165 A N -0.067 122.757 122.820 0.007 0.000 1.902 165 A HA 0.242 4.562 4.320 0.001 0.000 0.217 165 A C 2.518 180.094 177.584 -0.012 0.000 1.181 165 A CA 2.579 54.601 52.037 -0.025 0.000 0.623 165 A CB -0.378 18.620 19.000 -0.004 0.000 0.818 165 A HN 1.027 nan 8.150 nan 0.000 0.443 166 V N -0.032 119.895 119.914 0.022 0.000 2.358 166 V HA -0.201 3.920 4.120 0.001 0.000 0.246 166 V C 2.649 178.764 176.094 0.035 0.000 1.047 166 V CA 2.224 64.543 62.300 0.030 0.000 1.035 166 V CB -0.780 31.070 31.823 0.046 0.000 0.658 166 V HN 0.652 nan 8.190 nan 0.000 0.452 167 R N 0.999 121.533 120.500 0.057 0.000 2.091 167 R HA -0.213 4.128 4.340 0.001 0.000 0.238 167 R C 2.205 178.552 176.300 0.077 0.000 1.136 167 R CA 2.252 58.410 56.100 0.098 0.000 0.959 167 R CB -0.698 29.691 30.300 0.148 0.000 0.856 167 R HN 0.662 nan 8.270 nan 0.000 0.437 168 E N -0.593 119.570 120.200 -0.062 0.000 2.085 168 E HA -0.159 4.192 4.350 0.001 0.000 0.194 168 E C 1.693 178.221 176.600 -0.119 0.000 0.994 168 E CA 1.775 57.964 56.400 -0.351 0.000 0.801 168 E CB 0.036 29.291 29.700 -0.741 0.000 0.743 168 E HN 0.243 nan 8.360 nan 0.000 0.453 169 V N 0.511 120.401 119.914 -0.040 0.000 2.358 169 V HA -0.307 3.813 4.120 0.001 0.000 0.246 169 V C 2.582 178.676 176.094 0.001 0.000 1.047 169 V CA 1.575 63.872 62.300 -0.006 0.000 1.035 169 V CB -0.507 31.334 31.823 0.029 0.000 0.658 169 V HN 0.537 nan 8.190 nan 0.000 0.452 170 C N 0.213 119.527 119.300 0.024 0.000 2.413 170 C HA -0.179 4.282 4.460 0.001 0.000 0.276 170 C C 2.572 177.594 174.990 0.053 0.000 1.236 170 C CA 1.039 60.077 59.018 0.034 0.000 1.735 170 C CB -1.086 26.682 27.740 0.045 0.000 2.031 170 C HN 0.591 nan 8.230 nan 0.000 0.474 171 D N 0.522 120.981 120.400 0.100 0.000 2.133 171 D HA -0.131 4.509 4.640 0.001 0.000 0.195 171 D C 1.884 178.238 176.300 0.091 0.000 0.997 171 D CA 1.042 55.127 54.000 0.141 0.000 0.840 171 D CB -0.576 40.400 40.800 0.293 0.000 0.947 171 D HN 0.390 nan 8.370 nan 0.000 0.452 172 L N 0.527 121.777 121.223 0.045 0.000 2.027 172 L HA -0.097 4.243 4.340 0.001 0.000 0.206 172 L C 2.191 179.042 176.870 -0.031 0.000 1.074 172 L CA 1.392 56.217 54.840 -0.025 0.000 0.745 172 L CB -0.584 41.382 42.059 -0.155 0.000 0.898 172 L HN 0.011 nan 8.230 nan 0.000 0.433 173 L N -1.034 120.174 121.223 -0.025 0.000 2.012 173 L HA -0.260 4.080 4.340 0.001 0.000 0.210 173 L C 2.590 179.458 176.870 -0.003 0.000 1.073 173 L CA 1.589 56.419 54.840 -0.017 0.000 0.748 173 L CB -0.759 41.294 42.059 -0.009 0.000 0.891 173 L HN 0.332 nan 8.230 nan 0.000 0.431 174 L N -0.738 120.491 121.223 0.010 0.000 2.046 174 L HA -0.233 4.108 4.340 0.001 0.000 0.208 174 L C 2.592 179.471 176.870 0.016 0.000 1.077 174 L CA 0.739 55.588 54.840 0.015 0.000 0.747 174 L CB -0.504 41.571 42.059 0.026 0.000 0.896 174 L HN 0.246 nan 8.230 nan 0.000 0.432 175 L N 0.442 121.677 121.223 0.020 0.000 2.017 175 L HA -0.144 4.196 4.340 0.001 0.000 0.208 175 L C 2.665 179.539 176.870 0.006 0.000 1.073 175 L CA 2.045 56.896 54.840 0.018 0.000 0.745 175 L CB -0.726 41.348 42.059 0.025 0.000 0.894 175 L HN 0.140 nan 8.230 nan 0.000 0.432 176 A N -1.244 121.573 122.820 -0.004 0.000 1.978 176 A HA -0.235 4.085 4.320 0.001 0.000 0.220 176 A C 2.042 179.624 177.584 -0.004 0.000 1.170 176 A CA 1.865 53.897 52.037 -0.009 0.000 0.636 176 A CB -0.526 18.461 19.000 -0.021 0.000 0.810 176 A HN 0.722 nan 8.150 nan 0.000 0.448 177 Q N -1.524 118.275 119.800 -0.002 0.000 2.220 177 Q HA 0.322 4.663 4.340 0.001 0.000 0.205 177 Q C 0.818 176.819 176.000 0.002 0.000 0.865 177 Q CA 0.174 55.977 55.803 -0.000 0.000 0.960 177 Q CB 0.279 29.016 28.738 -0.001 0.000 1.097 177 Q HN 0.800 nan 8.270 nan 0.000 0.493 178 G N 2.023 110.826 108.800 0.005 0.000 2.249 178 G HA2 -0.320 3.641 3.960 0.001 0.000 0.273 178 G HA3 -0.320 3.641 3.960 0.001 0.000 0.273 178 G C 0.455 175.360 174.900 0.008 0.000 1.036 178 G CA 0.680 45.784 45.100 0.006 0.000 0.824 178 G HN 0.352 nan 8.290 nan 0.000 0.504 179 K N -1.180 119.226 120.400 0.010 0.000 2.447 179 K HA 0.354 4.675 4.320 0.001 0.000 0.205 179 K C 1.960 178.571 176.600 0.018 0.000 1.059 179 K CA -0.247 56.046 56.287 0.010 0.000 1.065 179 K CB 0.403 32.906 32.500 0.004 0.000 0.885 179 K HN 0.219 nan 8.250 nan 0.000 0.545 180 L N 1.862 123.100 121.223 0.025 0.000 2.046 180 L HA -0.148 4.192 4.340 0.001 0.000 0.208 180 L C 1.001 177.899 176.870 0.046 0.000 1.077 180 L CA 2.144 57.009 54.840 0.040 0.000 0.747 180 L CB -0.112 41.972 42.059 0.042 0.000 0.896 180 L HN 0.096 nan 8.230 nan 0.000 0.432 181 D N -0.884 119.536 120.400 0.034 0.000 2.123 181 D HA -0.157 4.483 4.640 0.001 0.000 0.200 181 D C 2.015 178.336 176.300 0.036 0.000 0.976 181 D CA 1.439 55.459 54.000 0.034 0.000 0.831 181 D CB 0.020 40.834 40.800 0.022 0.000 0.974 181 D HN 0.454 nan 8.370 nan 0.000 0.469 182 E N 0.370 120.586 120.200 0.026 0.000 2.285 182 E HA 0.135 4.486 4.350 0.001 0.000 0.194 182 E C 0.534 177.146 176.600 0.019 0.000 0.997 182 E CA 0.070 56.483 56.400 0.021 0.000 0.845 182 E CB 0.136 29.843 29.700 0.012 0.000 0.782 182 E HN 0.165 nan 8.360 nan 0.000 0.491 183 A N 1.924 124.755 122.820 0.019 0.000 2.546 183 A HA 0.014 4.335 4.320 0.001 0.000 0.243 183 A C -0.030 177.549 177.584 -0.007 0.000 1.063 183 A CA 0.633 52.667 52.037 -0.006 0.000 0.757 183 A CB 0.165 19.159 19.000 -0.009 0.000 0.991 183 A HN -0.007 nan 8.150 nan 0.000 0.503 184 K N 1.428 121.790 120.400 -0.062 0.000 2.324 184 K HA 0.617 4.937 4.320 0.001 0.000 0.253 184 K C 0.187 176.642 176.600 -0.242 0.000 0.932 184 K CA -0.140 56.102 56.287 -0.075 0.000 0.799 184 K CB 2.311 34.801 32.500 -0.018 0.000 1.154 184 K HN 0.921 nan 8.250 nan 0.000 0.425 185 G N 1.345 109.881 108.800 -0.440 0.000 2.921 185 G HA2 0.421 4.382 3.960 0.001 0.000 0.291 185 G HA3 0.421 4.382 3.960 0.001 0.000 0.291 185 G C -1.622 173.169 174.900 -0.182 0.000 1.370 185 G CA -0.497 44.268 45.100 -0.558 0.000 0.847 185 G HN 0.368 nan 8.290 nan 0.000 0.532 186 Q N -0.170 119.588 119.800 -0.070 0.000 2.331 186 Q HA 0.578 4.918 4.340 0.001 0.000 0.267 186 Q C -0.316 175.836 176.000 0.253 0.000 1.006 186 Q CA -0.402 55.480 55.803 0.130 0.000 0.818 186 Q CB 2.070 30.836 28.738 0.048 0.000 1.276 186 Q HN 0.387 nan 8.270 nan 0.000 0.450 187 S N 3.766 119.665 115.700 0.333 0.000 3.065 187 S HA 0.427 4.897 4.470 0.001 0.000 0.311 187 S C -0.254 174.417 174.600 0.119 0.000 1.204 187 S CA -0.239 58.100 58.200 0.232 0.000 1.040 187 S CB -0.951 62.303 63.200 0.091 0.000 1.436 187 S HN 0.524 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.631 120.570 0.102 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.334 61.300 0.056 0.000 1.566 188 I CB 0.000 38.019 38.000 0.032 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494