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 3ngy_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLcDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGA NLQPEALAFN GIDPNDPDRG AVSGYEALHE IFKVVRKGIK DATA SEQUENCE ASGcNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LSAA 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 9 G C 0.000 174.923 174.900 0.039 0.000 0.946 9 G CA 0.000 45.123 45.100 0.038 0.000 0.502 10 L N 1.315 122.582 121.223 0.073 0.000 2.012 10 L HA 0.056 4.396 4.340 -0.001 0.000 0.210 10 L C 2.335 179.301 176.870 0.160 0.000 1.073 10 L CA 2.705 57.616 54.840 0.119 0.000 0.748 10 L CB -0.731 41.436 42.059 0.179 0.000 0.891 10 L HN 0.279 nan 8.230 nan 0.000 0.431 11 c N -0.069 118.625 118.600 0.156 0.000 2.562 11 c HA 0.040 4.609 4.570 -0.001 0.000 0.266 11 c C 2.033 176.193 174.090 0.118 0.000 1.382 11 c CA 0.068 56.496 56.329 0.165 0.000 1.742 11 c CB -1.205 41.382 42.510 0.127 0.000 1.812 11 c HN 0.555 nan 8.230 nan 0.000 0.559 12 D N 0.842 121.293 120.400 0.086 0.000 2.213 12 D HA -0.049 4.591 4.640 -0.001 0.000 0.205 12 D C 2.339 178.683 176.300 0.074 0.000 0.961 12 D CA 0.669 54.722 54.000 0.088 0.000 0.853 12 D CB -0.285 40.569 40.800 0.090 0.000 0.967 12 D HN 0.282 nan 8.370 nan 0.000 0.496 13 R N 0.322 120.776 120.500 -0.078 0.000 2.096 13 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 13 R C 0.715 176.594 176.300 -0.702 0.000 1.127 13 R CA 1.098 56.894 56.100 -0.507 0.000 0.968 13 R CB -0.450 29.349 30.300 -0.835 0.000 0.861 13 R HN 0.131 nan 8.270 nan 0.000 0.440 14 F N -0.644 119.378 119.950 0.120 0.000 2.835 14 F HA 0.406 4.932 4.527 -0.001 0.000 0.342 14 F C -0.050 175.887 175.800 0.229 0.000 1.202 14 F CA -0.828 57.312 58.000 0.233 0.000 1.240 14 F CB 0.514 39.748 39.000 0.389 0.000 1.005 14 F HN -0.208 nan 8.300 nan 0.000 0.507 15 R N 1.101 121.745 120.500 0.241 0.000 3.264 15 R HA -0.172 4.168 4.340 -0.001 0.000 0.251 15 R C 1.080 177.386 176.300 0.010 0.000 0.971 15 R CA 0.699 56.876 56.100 0.128 0.000 0.658 15 R CB -1.773 28.603 30.300 0.127 0.000 1.095 15 R HN 0.833 nan 8.270 nan 0.000 0.443 16 G N -2.353 106.479 108.800 0.053 0.000 2.175 16 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.244 16 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.244 16 G C -0.011 174.869 174.900 -0.033 0.000 0.982 16 G CA -0.025 45.056 45.100 -0.031 0.000 0.641 16 G HN 0.283 nan 8.290 nan 0.000 0.527 17 F N 0.438 120.473 119.950 0.142 0.000 2.427 17 F HA 0.580 5.106 4.527 -0.001 0.000 0.352 17 F C 0.428 176.311 175.800 0.138 0.000 1.100 17 F CA -1.444 56.598 58.000 0.070 0.000 1.191 17 F CB 0.762 39.735 39.000 -0.044 0.000 1.128 17 F HN 0.123 nan 8.300 nan 0.000 0.533 18 Y N 6.746 127.142 120.300 0.160 0.000 2.595 18 Y HA 0.389 4.939 4.550 -0.001 0.000 0.336 18 Y C -2.387 173.478 175.900 -0.058 0.000 0.996 18 Y CA -3.495 54.636 58.100 0.051 0.000 1.260 18 Y CB 0.407 38.854 38.460 -0.021 0.000 1.108 18 Y HN 0.311 nan 8.280 nan 0.000 0.509 19 P HA 0.106 nan 4.420 nan 0.000 0.276 19 P C -1.096 175.964 177.300 -0.400 0.000 1.243 19 P CA 0.217 63.084 63.100 -0.389 0.000 0.768 19 P CB 1.649 33.155 31.700 -0.323 0.000 0.856 20 V N 5.013 124.780 119.914 -0.244 0.000 2.483 20 V HA 0.166 4.285 4.120 -0.001 0.000 0.297 20 V C 0.403 176.469 176.094 -0.046 0.000 1.027 20 V CA -0.913 61.332 62.300 -0.091 0.000 0.855 20 V CB 2.149 34.050 31.823 0.131 0.000 0.995 20 V HN 0.258 nan 8.190 nan 0.000 0.424 21 V N 6.244 126.114 119.914 -0.073 0.000 2.555 21 V HA 0.379 4.498 4.120 -0.001 0.000 0.286 21 V C 0.069 176.165 176.094 0.003 0.000 1.044 21 V CA 0.037 62.295 62.300 -0.070 0.000 1.026 21 V CB 0.950 32.738 31.823 -0.059 0.000 0.981 21 V HN 0.561 nan 8.190 nan 0.000 0.480 22 I N 3.770 124.338 120.570 -0.003 0.000 2.647 22 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 22 I C -0.762 175.373 176.117 0.029 0.000 1.078 22 I CA -0.423 60.886 61.300 0.014 0.000 1.048 22 I CB 2.178 40.155 38.000 -0.038 0.000 1.239 22 I HN 0.718 nan 8.210 nan 0.000 0.421 23 D N 3.704 124.131 120.400 0.045 0.000 2.819 23 D HA 0.667 5.306 4.640 -0.001 0.000 0.232 23 D C -1.654 174.684 176.300 0.063 0.000 1.160 23 D CA -0.261 53.778 54.000 0.064 0.000 0.858 23 D CB 2.508 43.346 40.800 0.063 0.000 1.610 23 D HN 0.156 nan 8.370 nan 0.000 0.481 24 V N 2.584 122.543 119.914 0.074 0.000 2.735 24 V HA 0.518 4.637 4.120 -0.001 0.000 0.310 24 V C -0.700 175.419 176.094 0.043 0.000 1.061 24 V CA -0.762 61.564 62.300 0.043 0.000 0.913 24 V CB 1.992 33.819 31.823 0.006 0.000 1.005 24 V HN 0.550 nan 8.190 nan 0.000 0.428 25 E N 2.285 122.494 120.200 0.015 0.000 2.212 25 E HA 0.706 5.056 4.350 -0.001 0.000 0.268 25 E C -0.295 176.273 176.600 -0.053 0.000 0.902 25 E CA -0.323 56.087 56.400 0.017 0.000 0.779 25 E CB 2.334 32.071 29.700 0.062 0.000 1.172 25 E HN 0.911 nan 8.360 nan 0.000 0.409 26 T N -2.535 111.968 114.554 -0.086 0.000 2.804 26 T HA 0.694 5.044 4.350 -0.001 0.000 0.290 26 T C -0.025 174.672 174.700 -0.004 0.000 1.099 26 T CA -0.597 61.414 62.100 -0.149 0.000 1.011 26 T CB 1.550 70.058 68.868 -0.599 0.000 1.291 26 T HN 0.237 nan 8.240 nan 0.000 0.523 27 A N -0.292 122.561 122.820 0.055 0.000 2.545 27 A HA 0.805 5.125 4.320 -0.001 0.000 0.277 27 A C 0.911 178.578 177.584 0.137 0.000 1.301 27 A CA 0.261 52.351 52.037 0.088 0.000 0.935 27 A CB -0.963 18.076 19.000 0.066 0.000 1.093 27 A HN 1.789 nan 8.150 nan 0.000 0.519 28 G N -2.430 106.475 108.800 0.175 0.000 2.320 28 G HA2 0.322 4.282 3.960 -0.001 0.000 0.297 28 G HA3 0.322 4.282 3.960 -0.001 0.000 0.297 28 G C -0.372 174.768 174.900 0.399 0.000 1.344 28 G CA -0.657 44.609 45.100 0.277 0.000 0.851 28 G HN 0.009 nan 8.290 nan 0.000 0.567 29 F N 0.285 120.432 119.950 0.328 0.000 2.743 29 F HA 0.290 4.816 4.527 -0.001 0.000 0.297 29 F C 1.500 177.488 175.800 0.313 0.000 1.131 29 F CA 0.010 58.271 58.000 0.434 0.000 1.426 29 F CB 0.627 39.801 39.000 0.290 0.000 1.116 29 F HN 0.283 nan 8.300 nan 0.000 0.583 30 N N 0.948 119.858 118.700 0.351 0.000 2.469 30 N HA 0.180 4.920 4.740 -0.001 0.000 0.239 30 N C 0.876 176.270 175.510 -0.194 0.000 1.053 30 N CA 0.269 53.375 53.050 0.093 0.000 0.937 30 N CB 1.252 39.800 38.487 0.101 0.000 1.163 30 N HN 0.142 nan 8.380 nan 0.000 0.509 31 A N 3.986 126.434 122.820 -0.620 0.000 2.019 31 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 31 A C 1.814 179.050 177.584 -0.580 0.000 1.164 31 A CA 1.515 52.794 52.037 -1.264 0.000 0.644 31 A CB -0.075 18.236 19.000 -1.148 0.000 0.805 31 A HN 0.738 nan 8.150 nan 0.000 0.449 32 K N -0.589 119.638 120.400 -0.288 0.000 2.211 32 K HA 0.000 4.320 4.320 -0.001 0.000 0.201 32 K C 1.494 178.083 176.600 -0.019 0.000 1.052 32 K CA 1.655 57.844 56.287 -0.164 0.000 0.973 32 K CB -0.819 31.610 32.500 -0.117 0.000 0.766 32 K HN 0.405 nan 8.250 nan 0.000 0.466 33 T N -2.599 111.989 114.554 0.056 0.000 3.023 33 T HA 0.123 4.473 4.350 -0.001 0.000 0.249 33 T C 0.030 174.892 174.700 0.269 0.000 1.050 33 T CA -0.348 61.864 62.100 0.185 0.000 1.088 33 T CB -0.161 68.771 68.868 0.106 0.000 0.946 33 T HN -0.067 nan 8.240 nan 0.000 0.480 34 D N 2.248 122.784 120.400 0.228 0.000 2.210 34 D HA 0.628 5.267 4.640 -0.001 0.000 0.249 34 D C -0.066 176.452 176.300 0.364 0.000 1.062 34 D CA -0.377 53.774 54.000 0.252 0.000 0.891 34 D CB 1.453 42.441 40.800 0.313 0.000 1.186 34 D HN 0.488 nan 8.370 nan 0.000 0.432 35 A N 1.578 124.488 122.820 0.151 0.000 2.477 35 A HA 0.238 4.558 4.320 -0.001 0.000 0.246 35 A C -0.109 177.636 177.584 0.268 0.000 1.078 35 A CA -0.293 51.812 52.037 0.114 0.000 0.770 35 A CB 0.055 19.008 19.000 -0.079 0.000 1.011 35 A HN 0.501 nan 8.150 nan 0.000 0.494 36 L N 2.969 124.384 121.223 0.320 0.000 2.319 36 L HA 0.424 4.764 4.340 -0.001 0.000 0.280 36 L C 0.346 177.286 176.870 0.117 0.000 1.099 36 L CA 0.344 55.309 54.840 0.208 0.000 0.828 36 L CB 0.470 42.666 42.059 0.229 0.000 1.150 36 L HN 0.709 nan 8.230 nan 0.000 0.442 37 L N 3.147 124.409 121.223 0.065 0.000 2.642 37 L HA 0.465 4.805 4.340 -0.001 0.000 0.233 37 L C 0.335 177.248 176.870 0.070 0.000 1.077 37 L CA -0.020 54.864 54.840 0.074 0.000 0.879 37 L CB 0.303 42.406 42.059 0.074 0.000 1.151 37 L HN 0.694 nan 8.230 nan 0.000 0.495 38 E N 0.404 120.622 120.200 0.030 0.000 2.378 38 E HA 0.480 4.830 4.350 -0.001 0.000 0.283 38 E C -1.827 174.776 176.600 0.005 0.000 0.979 38 E CA -0.445 55.941 56.400 -0.024 0.000 0.795 38 E CB 3.127 32.802 29.700 -0.042 0.000 1.221 38 E HN 0.007 nan 8.360 nan 0.000 0.428 39 I N 2.416 122.994 120.570 0.013 0.000 2.692 39 I HA 0.753 4.923 4.170 -0.001 0.000 0.293 39 I C -1.848 174.357 176.117 0.146 0.000 1.200 39 I CA -0.429 60.912 61.300 0.069 0.000 1.036 39 I CB 1.612 39.640 38.000 0.047 0.000 1.258 39 I HN 0.654 nan 8.210 nan 0.000 0.421 40 A N 5.507 128.419 122.820 0.153 0.000 2.413 40 A HA 0.993 5.312 4.320 -0.001 0.000 0.307 40 A C -1.311 176.344 177.584 0.119 0.000 1.087 40 A CA -0.344 51.797 52.037 0.172 0.000 0.750 40 A CB 1.815 20.903 19.000 0.146 0.000 1.296 40 A HN 1.017 nan 8.150 nan 0.000 0.423 41 A N 1.196 124.091 122.820 0.125 0.000 2.422 41 A HA 0.768 5.087 4.320 -0.001 0.000 0.302 41 A C -1.112 176.527 177.584 0.092 0.000 1.041 41 A CA -0.318 51.791 52.037 0.121 0.000 0.708 41 A CB 0.887 19.997 19.000 0.185 0.000 1.257 41 A HN 0.758 nan 8.150 nan 0.000 0.414 42 I N 2.613 123.222 120.570 0.066 0.000 2.439 42 I HA 0.321 4.491 4.170 -0.001 0.000 0.285 42 I C 0.563 176.694 176.117 0.024 0.000 1.021 42 I CA -0.493 60.833 61.300 0.044 0.000 1.091 42 I CB 2.310 40.324 38.000 0.023 0.000 1.242 42 I HN 0.809 nan 8.210 nan 0.000 0.439 43 T N 4.831 119.405 114.554 0.033 0.000 2.849 43 T HA 0.726 5.076 4.350 -0.001 0.000 0.284 43 T C -0.249 174.438 174.700 -0.022 0.000 1.004 43 T CA -0.554 61.532 62.100 -0.024 0.000 1.021 43 T CB 1.411 70.323 68.868 0.072 0.000 1.013 43 T HN 0.365 nan 8.240 nan 0.000 0.527 44 L N 0.817 121.988 121.223 -0.088 0.000 2.309 44 L HA 0.747 5.087 4.340 -0.001 0.000 0.261 44 L C -0.198 176.700 176.870 0.047 0.000 1.021 44 L CA -1.331 53.514 54.840 0.009 0.000 0.823 44 L CB 2.220 44.310 42.059 0.053 0.000 1.366 44 L HN 0.911 nan 8.230 nan 0.000 0.423 45 K N 0.808 121.265 120.400 0.096 0.000 2.536 45 K HA 0.687 5.006 4.320 -0.001 0.000 0.269 45 K C -1.618 175.053 176.600 0.118 0.000 0.965 45 K CA -0.881 55.475 56.287 0.115 0.000 0.860 45 K CB 2.704 35.269 32.500 0.109 0.000 1.423 45 K HN 0.457 nan 8.250 nan 0.000 0.438 46 M N 3.014 122.680 119.600 0.109 0.000 2.294 46 M HA 0.158 4.637 4.480 -0.001 0.000 0.335 46 M C -0.688 175.665 176.300 0.087 0.000 1.079 46 M CA -0.669 54.688 55.300 0.094 0.000 0.982 46 M CB 1.672 34.306 32.600 0.056 0.000 1.651 46 M HN 0.876 nan 8.290 nan 0.000 0.437 47 D N 1.634 122.100 120.400 0.110 0.000 2.289 47 D HA -0.047 4.593 4.640 -0.001 0.000 0.266 47 D C 0.651 176.988 176.300 0.062 0.000 1.243 47 D CA 0.119 54.183 54.000 0.106 0.000 1.019 47 D CB 0.441 41.339 40.800 0.164 0.000 1.126 47 D HN 0.515 nan 8.370 nan 0.000 0.541 48 E N -1.477 118.762 120.200 0.065 0.000 2.158 48 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 48 E C 1.875 178.467 176.600 -0.013 0.000 0.982 48 E CA 0.973 57.391 56.400 0.030 0.000 0.823 48 E CB -0.045 29.679 29.700 0.040 0.000 0.766 48 E HN 0.460 nan 8.360 nan 0.000 0.468 49 Q N -1.155 118.641 119.800 -0.008 0.000 2.444 49 Q HA 0.146 4.486 4.340 -0.001 0.000 0.206 49 Q C 0.501 176.205 176.000 -0.494 0.000 0.948 49 Q CA 0.479 56.193 55.803 -0.149 0.000 0.946 49 Q CB 0.618 29.393 28.738 0.062 0.000 1.027 49 Q HN 0.375 nan 8.270 nan 0.000 0.513 50 G N 0.470 109.072 108.800 -0.329 0.000 2.132 50 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.228 50 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.228 50 G C -0.629 174.035 174.900 -0.394 0.000 1.000 50 G CA -0.363 44.531 45.100 -0.342 0.000 0.693 50 G HN 0.287 nan 8.290 nan 0.000 0.515 51 W N -0.833 120.479 121.300 0.020 0.000 2.376 51 W HA 0.720 5.379 4.660 -0.001 0.000 0.322 51 W C 0.356 176.886 176.519 0.017 0.000 1.160 51 W CA -1.319 56.032 57.345 0.011 0.000 1.218 51 W CB 0.946 30.414 29.460 0.014 0.000 1.205 51 W HN 0.170 nan 8.180 nan 0.000 0.559 52 L N 5.508 126.887 121.223 0.261 0.000 2.307 52 L HA 0.641 4.981 4.340 -0.001 0.000 0.282 52 L C -0.084 176.882 176.870 0.160 0.000 1.051 52 L CA -0.829 54.114 54.840 0.172 0.000 0.804 52 L CB 0.617 42.757 42.059 0.135 0.000 1.197 52 L HN 0.554 nan 8.230 nan 0.000 0.431 53 M N 3.409 123.094 119.600 0.141 0.000 2.682 53 M HA 0.650 5.130 4.480 -0.001 0.000 0.272 53 M C -2.827 173.532 176.300 0.099 0.000 1.232 53 M CA -1.848 53.518 55.300 0.111 0.000 0.849 53 M CB 1.735 34.393 32.600 0.097 0.000 1.695 53 M HN 0.181 nan 8.290 nan 0.000 0.481 54 P HA 0.182 nan 4.420 nan 0.000 0.269 54 P C -1.016 176.320 177.300 0.060 0.000 1.209 54 P CA 0.340 63.478 63.100 0.063 0.000 0.776 54 P CB 0.725 32.452 31.700 0.045 0.000 0.876 55 D N 0.457 120.892 120.400 0.058 0.000 3.154 55 D HA 0.084 4.723 4.640 -0.001 0.000 0.278 55 D C -0.308 176.027 176.300 0.059 0.000 1.460 55 D CA 1.103 55.142 54.000 0.065 0.000 1.114 55 D CB 0.332 41.182 40.800 0.083 0.000 1.151 55 D HN 0.220 nan 8.370 nan 0.000 0.376 56 T N -0.088 114.504 114.554 0.064 0.000 2.861 56 T HA 0.586 4.936 4.350 -0.001 0.000 0.287 56 T C -0.957 173.777 174.700 0.056 0.000 1.003 56 T CA -0.564 61.572 62.100 0.060 0.000 0.977 56 T CB 1.905 70.818 68.868 0.076 0.000 0.996 56 T HN -0.095 nan 8.240 nan 0.000 0.448 57 T N 3.731 118.309 114.554 0.041 0.000 2.779 57 T HA 0.630 4.979 4.350 -0.001 0.000 0.280 57 T C -0.654 174.066 174.700 0.033 0.000 0.987 57 T CA -0.556 61.565 62.100 0.035 0.000 0.966 57 T CB 0.520 69.395 68.868 0.011 0.000 0.933 57 T HN 0.196 nan 8.240 nan 0.000 0.442 58 L N 3.279 124.535 121.223 0.055 0.000 2.346 58 L HA 0.639 4.978 4.340 -0.001 0.000 0.274 58 L C -0.396 176.491 176.870 0.028 0.000 1.007 58 L CA -0.691 54.162 54.840 0.021 0.000 0.818 58 L CB 1.554 43.694 42.059 0.135 0.000 1.284 58 L HN 0.698 nan 8.230 nan 0.000 0.424 59 H N 2.173 121.055 119.070 -0.313 0.000 2.877 59 H HA 0.694 5.250 4.556 -0.001 0.000 0.347 59 H C -1.902 173.119 175.328 -0.512 0.000 1.042 59 H CA -0.726 55.164 56.048 -0.264 0.000 1.276 59 H CB 1.058 30.715 29.762 -0.176 0.000 1.681 59 H HN 0.335 nan 8.280 nan 0.000 0.521 60 F N 3.251 122.852 119.950 -0.581 0.000 2.569 60 F HA 0.331 4.857 4.527 -0.000 0.000 0.312 60 F C -0.031 175.433 175.800 -0.560 0.000 1.109 60 F CA -0.808 56.919 58.000 -0.456 0.000 0.919 60 F CB 1.775 40.666 39.000 -0.180 0.000 1.211 60 F HN 0.515 nan 8.300 nan 0.000 0.446 61 H N 2.135 121.130 119.070 -0.125 0.000 2.502 61 H HA 0.555 5.111 4.556 -0.001 0.000 0.327 61 H C -0.764 174.587 175.328 0.039 0.000 1.099 61 H CA -0.304 55.726 56.048 -0.030 0.000 1.323 61 H CB 2.058 31.812 29.762 -0.014 0.000 1.450 61 H HN 0.269 nan 8.280 nan 0.000 0.502 62 V N 3.346 123.341 119.914 0.136 0.000 2.495 62 V HA 0.053 4.173 4.120 -0.001 0.000 0.298 62 V C 0.494 176.643 176.094 0.091 0.000 1.031 62 V CA -0.936 61.420 62.300 0.092 0.000 0.871 62 V CB 2.135 33.995 31.823 0.061 0.000 0.988 62 V HN 0.682 nan 8.190 nan 0.000 0.432 63 E N 4.711 124.956 120.200 0.075 0.000 2.344 63 E HA 0.221 4.571 4.350 -0.001 0.000 0.270 63 E C -2.414 174.220 176.600 0.057 0.000 1.021 63 E CA -1.636 54.798 56.400 0.057 0.000 0.887 63 E CB 1.379 31.108 29.700 0.048 0.000 0.997 63 E HN 0.398 nan 8.360 nan 0.000 0.429 64 P HA -0.074 nan 4.420 nan 0.000 0.261 64 P C -0.328 176.935 177.300 -0.062 0.000 1.183 64 P CA 0.310 63.369 63.100 -0.068 0.000 0.761 64 P CB -0.137 31.490 31.700 -0.121 0.000 0.785 65 F N 2.939 122.905 119.950 0.028 0.000 2.545 65 F HA 0.221 4.747 4.527 -0.000 0.000 0.348 65 F C 0.432 176.240 175.800 0.014 0.000 1.163 65 F CA -1.666 56.344 58.000 0.017 0.000 1.331 65 F CB -0.581 38.427 39.000 0.014 0.000 1.138 65 F HN 0.170 nan 8.300 nan 0.000 0.602 66 V N 1.395 121.440 119.914 0.217 0.000 2.539 66 V HA 0.362 4.482 4.120 -0.001 0.000 0.300 66 V C 0.987 177.151 176.094 0.115 0.000 1.019 66 V CA -0.078 62.288 62.300 0.109 0.000 1.160 66 V CB -0.307 31.579 31.823 0.105 0.000 0.901 66 V HN 1.969 nan 8.190 nan 0.000 0.481 67 G N 2.279 111.070 108.800 -0.016 0.000 2.159 67 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.256 67 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.256 67 G C 0.514 175.341 174.900 -0.121 0.000 0.977 67 G CA 0.116 45.208 45.100 -0.013 0.000 0.652 67 G HN 2.258 nan 8.290 nan 0.000 0.531 68 A N -0.256 122.276 122.820 -0.479 0.000 2.498 68 A HA 0.541 4.861 4.320 -0.001 0.000 0.239 68 A C 0.560 177.956 177.584 -0.313 0.000 1.068 68 A CA 0.809 52.348 52.037 -0.831 0.000 0.766 68 A CB 0.207 18.270 19.000 -1.562 0.000 1.003 68 A HN 0.929 nan 8.150 nan 0.000 0.497 69 N N 0.171 118.776 118.700 -0.159 0.000 2.513 69 N HA 0.542 5.281 4.740 -0.001 0.000 0.274 69 N C -1.009 174.478 175.510 -0.039 0.000 1.189 69 N CA 0.002 53.022 53.050 -0.050 0.000 0.975 69 N CB 0.320 38.822 38.487 0.024 0.000 1.157 69 N HN 0.508 nan 8.380 nan 0.000 0.465 70 L N 1.885 123.103 121.223 -0.008 0.000 2.439 70 L HA 0.366 4.706 4.340 -0.001 0.000 0.270 70 L C -0.800 176.093 176.870 0.038 0.000 0.972 70 L CA -0.941 53.907 54.840 0.013 0.000 0.836 70 L CB 2.063 44.118 42.059 -0.007 0.000 1.255 70 L HN 0.404 nan 8.230 nan 0.000 0.404 71 Q N 3.204 123.043 119.800 0.065 0.000 2.278 71 Q HA 0.296 4.635 4.340 -0.001 0.000 0.257 71 Q C -1.889 174.150 176.000 0.065 0.000 0.928 71 Q CA -1.911 53.934 55.803 0.071 0.000 0.932 71 Q CB 2.117 30.916 28.738 0.101 0.000 1.221 71 Q HN 0.280 nan 8.270 nan 0.000 0.434 72 P HA -0.217 nan 4.420 nan 0.000 0.215 72 P C 1.044 178.381 177.300 0.062 0.000 1.153 72 P CA 1.387 64.516 63.100 0.048 0.000 0.853 72 P CB 0.376 32.098 31.700 0.037 0.000 0.788 73 E N 0.225 120.465 120.200 0.066 0.000 2.153 73 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 73 E C 1.956 178.623 176.600 0.111 0.000 0.988 73 E CA 1.626 58.072 56.400 0.077 0.000 0.811 73 E CB -1.395 28.341 29.700 0.060 0.000 0.746 73 E HN 0.182 nan 8.360 nan 0.000 0.466 74 A N 1.421 124.309 122.820 0.113 0.000 1.898 74 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 74 A C 2.285 179.966 177.584 0.161 0.000 1.181 74 A CA 1.166 53.287 52.037 0.139 0.000 0.620 74 A CB -0.451 18.621 19.000 0.120 0.000 0.819 74 A HN 0.174 nan 8.150 nan 0.000 0.442 75 L N -0.403 120.886 121.223 0.110 0.000 2.093 75 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 75 L C 2.939 179.857 176.870 0.080 0.000 1.085 75 L CA 1.725 56.616 54.840 0.085 0.000 0.755 75 L CB -1.207 40.887 42.059 0.058 0.000 0.904 75 L HN 0.405 nan 8.230 nan 0.000 0.435 76 A N -1.218 121.655 122.820 0.088 0.000 1.902 76 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 76 A C 2.313 179.948 177.584 0.085 0.000 1.181 76 A CA 1.572 53.653 52.037 0.075 0.000 0.623 76 A CB -0.924 18.121 19.000 0.074 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 F N 2.330 122.260 119.950 -0.034 0.000 2.102 77 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 77 F C 2.137 177.875 175.800 -0.104 0.000 1.105 77 F CA 2.080 60.019 58.000 -0.103 0.000 1.239 77 F CB -0.185 38.736 39.000 -0.132 0.000 0.991 77 F HN 0.498 nan 8.300 nan 0.000 0.474 78 N N -0.945 117.716 118.700 -0.065 0.000 2.373 78 N HA 0.108 4.848 4.740 -0.001 0.000 0.181 78 N C 1.519 177.007 175.510 -0.037 0.000 1.082 78 N CA 0.727 53.711 53.050 -0.110 0.000 0.885 78 N CB 0.248 38.771 38.487 0.060 0.000 0.977 78 N HN 0.410 nan 8.380 nan 0.000 0.462 79 G N 1.389 110.182 108.800 -0.012 0.000 2.155 79 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 79 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 79 G C 0.003 174.917 174.900 0.023 0.000 0.983 79 G CA 0.151 45.252 45.100 0.000 0.000 0.676 79 G HN 0.396 nan 8.290 nan 0.000 0.528 80 I N 0.955 121.552 120.570 0.044 0.000 2.474 80 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 80 I C -0.017 176.124 176.117 0.040 0.000 1.048 80 I CA -0.391 60.945 61.300 0.059 0.000 1.383 80 I CB 1.084 39.140 38.000 0.092 0.000 1.412 80 I HN 0.030 nan 8.210 nan 0.000 0.531 81 D N 8.802 129.218 120.400 0.026 0.000 2.454 81 D HA 0.269 4.908 4.640 -0.001 0.000 0.225 81 D C -1.803 174.503 176.300 0.011 0.000 1.081 81 D CA -2.362 51.646 54.000 0.013 0.000 0.864 81 D CB 1.677 42.477 40.800 -0.000 0.000 1.040 81 D HN 0.135 nan 8.370 nan 0.000 0.517 82 P HA -0.078 nan 4.420 nan 0.000 0.217 82 P C 0.451 177.752 177.300 0.002 0.000 1.148 82 P CA 1.128 64.237 63.100 0.015 0.000 0.828 82 P CB 0.212 31.916 31.700 0.008 0.000 0.783 83 N N -1.291 117.406 118.700 -0.004 0.000 2.398 83 N HA -0.039 4.701 4.740 -0.001 0.000 0.188 83 N C 0.214 175.715 175.510 -0.014 0.000 1.122 83 N CA -0.225 52.820 53.050 -0.008 0.000 0.866 83 N CB -0.231 38.252 38.487 -0.007 0.000 0.970 83 N HN 0.076 nan 8.380 nan 0.000 0.462 84 D N 2.588 122.976 120.400 -0.021 0.000 2.455 84 D HA -0.033 4.606 4.640 -0.001 0.000 0.265 84 D C -1.270 175.006 176.300 -0.039 0.000 1.284 84 D CA -1.478 52.503 54.000 -0.033 0.000 0.944 84 D CB 0.959 41.731 40.800 -0.047 0.000 1.121 84 D HN 0.220 nan 8.370 nan 0.000 0.525 85 P HA -0.060 nan 4.420 nan 0.000 0.230 85 P C 0.068 177.348 177.300 -0.033 0.000 1.158 85 P CA 0.561 63.646 63.100 -0.025 0.000 0.769 85 P CB 0.482 32.171 31.700 -0.018 0.000 0.807 86 D N -0.997 119.374 120.400 -0.047 0.000 2.340 86 D HA 0.081 4.720 4.640 -0.001 0.000 0.217 86 D C 1.866 178.107 176.300 -0.097 0.000 1.081 86 D CA 0.008 53.975 54.000 -0.055 0.000 0.842 86 D CB -0.259 40.513 40.800 -0.047 0.000 0.934 86 D HN 0.111 nan 8.370 nan 0.000 0.511 87 R N 0.463 120.887 120.500 -0.128 0.000 2.115 87 R HA -0.000 4.339 4.340 -0.001 0.000 0.226 87 R C 1.049 177.220 176.300 -0.215 0.000 1.100 87 R CA 0.985 56.928 56.100 -0.262 0.000 0.980 87 R CB 0.013 30.186 30.300 -0.212 0.000 0.875 87 R HN 0.176 nan 8.270 nan 0.000 0.445 88 G N -0.070 108.684 108.800 -0.076 0.000 2.272 88 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.280 88 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.280 88 G C -0.100 174.831 174.900 0.052 0.000 1.067 88 G CA 0.197 45.294 45.100 -0.005 0.000 0.902 88 G HN 0.563 nan 8.290 nan 0.000 0.500 89 A N -0.938 121.911 122.820 0.048 0.000 2.425 89 A HA 0.828 5.148 4.320 -0.001 0.000 0.249 89 A C 0.910 178.548 177.584 0.089 0.000 1.084 89 A CA 0.382 52.478 52.037 0.099 0.000 0.781 89 A CB 0.958 20.004 19.000 0.077 0.000 1.019 89 A HN 1.987 nan 8.150 nan 0.000 0.490 90 V N 0.174 120.150 119.914 0.104 0.000 3.158 90 V HA 0.853 4.973 4.120 -0.001 0.000 0.315 90 V C 0.376 176.494 176.094 0.039 0.000 1.148 90 V CA -0.246 62.095 62.300 0.068 0.000 1.042 90 V CB 1.134 33.002 31.823 0.074 0.000 1.101 90 V HN 1.362 nan 8.190 nan 0.000 0.448 91 S N 0.481 116.196 115.700 0.026 0.000 2.584 91 S HA 0.366 4.835 4.470 -0.001 0.000 0.270 91 S C 1.356 175.957 174.600 0.001 0.000 1.346 91 S CA 0.162 58.382 58.200 0.035 0.000 1.018 91 S CB 0.743 63.972 63.200 0.048 0.000 0.899 91 S HN 1.802 nan 8.310 nan 0.000 0.542 92 G N 0.339 109.154 108.800 0.024 0.000 2.432 92 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 92 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 92 G C 1.054 175.900 174.900 -0.090 0.000 1.135 92 G CA 0.887 45.966 45.100 -0.034 0.000 0.767 92 G HN 0.885 nan 8.290 nan 0.000 0.550 93 Y N 0.979 121.201 120.300 -0.131 0.000 2.145 93 Y HA -0.129 4.420 4.550 -0.001 0.000 0.286 93 Y C 2.729 178.525 175.900 -0.173 0.000 1.145 93 Y CA 2.287 60.302 58.100 -0.141 0.000 1.148 93 Y CB -0.097 38.299 38.460 -0.105 0.000 0.981 93 Y HN 0.350 nan 8.280 nan 0.000 0.507 94 E N 0.015 120.240 120.200 0.041 0.000 2.077 94 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 94 E C 2.246 178.595 176.600 -0.418 0.000 0.989 94 E CA 1.065 57.417 56.400 -0.081 0.000 0.800 94 E CB -0.318 29.366 29.700 -0.026 0.000 0.746 94 E HN 0.564 nan 8.360 nan 0.000 0.452 95 A N 1.263 123.724 122.820 -0.597 0.000 1.858 95 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 95 A C 2.230 179.359 177.584 -0.757 0.000 1.190 95 A CA 1.239 52.602 52.037 -1.124 0.000 0.617 95 A CB -0.702 17.870 19.000 -0.713 0.000 0.827 95 A HN 0.320 nan 8.150 nan 0.000 0.443 96 L N -1.288 119.588 121.223 -0.579 0.000 2.156 96 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 96 L C 2.675 179.045 176.870 -0.833 0.000 1.095 96 L CA 1.435 55.824 54.840 -0.751 0.000 0.770 96 L CB -0.864 40.684 42.059 -0.852 0.000 0.914 96 L HN 0.636 nan 8.230 nan 0.000 0.439 97 H N 0.624 119.275 119.070 -0.698 0.000 2.357 97 H HA -0.208 4.347 4.556 -0.001 0.000 0.301 97 H C 2.097 177.290 175.328 -0.226 0.000 1.082 97 H CA 2.026 57.773 56.048 -0.502 0.000 1.342 97 H CB 0.452 29.843 29.762 -0.618 0.000 1.389 97 H HN 0.290 nan 8.280 nan 0.000 0.511 98 E N 0.892 120.990 120.200 -0.170 0.000 2.107 98 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 98 E C 2.545 179.164 176.600 0.031 0.000 0.982 98 E CA 0.974 57.356 56.400 -0.031 0.000 0.809 98 E CB -0.414 29.342 29.700 0.093 0.000 0.756 98 E HN 0.565 nan 8.360 nan 0.000 0.459 99 I N -0.076 120.506 120.570 0.020 0.000 2.179 99 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 99 I C 2.157 178.451 176.117 0.294 0.000 1.088 99 I CA 1.267 62.672 61.300 0.176 0.000 1.357 99 I CB -0.416 37.684 38.000 0.167 0.000 1.051 99 I HN 0.140 nan 8.210 nan 0.000 0.409 100 F N 0.907 120.853 119.950 -0.008 0.000 2.126 100 F HA -0.286 4.240 4.527 -0.001 0.000 0.299 100 F C 2.721 178.448 175.800 -0.122 0.000 1.096 100 F CA 1.018 58.993 58.000 -0.041 0.000 1.255 100 F CB -0.240 38.698 39.000 -0.103 0.000 0.997 100 F HN 0.026 nan 8.300 nan 0.000 0.479 101 K N 0.587 120.987 120.400 0.000 0.000 2.057 101 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 101 K C 1.829 178.423 176.600 -0.011 0.000 1.050 101 K CA 1.077 57.315 56.287 -0.081 0.000 0.935 101 K CB -0.167 32.228 32.500 -0.174 0.000 0.715 101 K HN 0.009 nan 8.250 nan 0.000 0.439 102 V N 0.482 120.424 119.914 0.046 0.000 2.343 102 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 102 V C 2.217 178.348 176.094 0.062 0.000 1.051 102 V CA 1.467 63.807 62.300 0.068 0.000 1.036 102 V CB -0.157 31.735 31.823 0.114 0.000 0.654 102 V HN 0.150 nan 8.190 nan 0.000 0.451 103 V N -0.151 119.812 119.914 0.080 0.000 2.343 103 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 103 V C 2.602 178.612 176.094 -0.139 0.000 1.051 103 V CA 2.029 64.350 62.300 0.036 0.000 1.036 103 V CB -0.784 31.016 31.823 -0.038 0.000 0.654 103 V HN 0.461 nan 8.190 nan 0.000 0.451 104 R N -0.148 120.275 120.500 -0.129 0.000 2.096 104 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 104 R C 2.452 178.651 176.300 -0.168 0.000 1.127 104 R CA 1.082 57.083 56.100 -0.166 0.000 0.968 104 R CB -0.268 29.959 30.300 -0.122 0.000 0.861 104 R HN 0.420 nan 8.270 nan 0.000 0.440 105 K N -0.242 120.087 120.400 -0.118 0.000 2.026 105 K HA -0.066 4.253 4.320 -0.001 0.000 0.208 105 K C 2.154 178.655 176.600 -0.165 0.000 1.048 105 K CA 1.505 57.731 56.287 -0.102 0.000 0.929 105 K CB -0.692 31.783 32.500 -0.043 0.000 0.713 105 K HN 0.295 nan 8.250 nan 0.000 0.439 106 G N 1.648 110.319 108.800 -0.215 0.000 2.442 106 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 106 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 106 G C 1.718 176.171 174.900 -0.746 0.000 1.141 106 G CA 0.652 45.529 45.100 -0.372 0.000 0.763 106 G HN 0.187 nan 8.290 nan 0.000 0.554 107 I N 1.232 121.328 120.570 -0.791 0.000 2.113 107 I HA -0.177 3.992 4.170 -0.001 0.000 0.238 107 I C 2.870 178.793 176.117 -0.323 0.000 1.070 107 I CA 1.864 62.779 61.300 -0.642 0.000 1.332 107 I CB -0.169 37.573 38.000 -0.430 0.000 1.044 107 I HN 0.288 nan 8.210 nan 0.000 0.402 108 K N 1.387 121.651 120.400 -0.227 0.000 2.439 108 K HA 0.051 4.370 4.320 -0.001 0.000 0.197 108 K C 1.740 178.276 176.600 -0.106 0.000 1.041 108 K CA 1.146 57.350 56.287 -0.137 0.000 0.970 108 K CB -0.142 32.295 32.500 -0.105 0.000 0.773 108 K HN 0.251 nan 8.250 nan 0.000 0.479 109 A N 1.633 124.379 122.820 -0.123 0.000 2.178 109 A HA 0.015 4.335 4.320 -0.001 0.000 0.211 109 A C 1.909 179.464 177.584 -0.048 0.000 1.157 109 A CA 0.792 52.787 52.037 -0.071 0.000 0.780 109 A CB -0.073 18.892 19.000 -0.058 0.000 0.828 109 A HN 0.467 nan 8.150 nan 0.000 0.476 110 S N -3.324 112.332 115.700 -0.072 0.000 2.559 110 S HA 0.436 4.905 4.470 -0.001 0.000 0.226 110 S C 1.255 175.856 174.600 0.002 0.000 1.030 110 S CA 1.029 59.225 58.200 -0.007 0.000 0.956 110 S CB 0.250 63.481 63.200 0.051 0.000 0.900 110 S HN 1.757 nan 8.310 nan 0.000 0.510 111 G N 0.590 109.369 108.800 -0.034 0.000 2.141 111 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.231 111 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.231 111 G C 0.203 175.092 174.900 -0.017 0.000 0.984 111 G CA -0.221 44.866 45.100 -0.021 0.000 0.660 111 G HN 0.627 nan 8.290 nan 0.000 0.525 112 c N -0.884 117.699 118.600 -0.029 0.000 2.396 112 c HA 0.675 5.244 4.570 -0.001 0.000 0.359 112 c C 1.742 175.790 174.090 -0.070 0.000 1.307 112 c CA 0.550 56.870 56.329 -0.015 0.000 2.392 112 c CB 1.401 43.945 42.510 0.056 0.000 2.245 112 c HN 0.629 nan 8.230 nan 0.000 0.615 113 N N -0.807 117.846 118.700 -0.079 0.000 2.239 113 N HA 0.201 4.941 4.740 -0.001 0.000 0.208 113 N C -0.123 175.332 175.510 -0.092 0.000 1.200 113 N CA 0.124 53.116 53.050 -0.098 0.000 0.895 113 N CB 0.336 38.760 38.487 -0.105 0.000 1.085 113 N HN 0.620 nan 8.380 nan 0.000 0.500 114 R N -0.057 120.411 120.500 -0.052 0.000 2.643 114 R HA 0.710 5.050 4.340 -0.001 0.000 0.269 114 R C -1.710 174.665 176.300 0.124 0.000 1.037 114 R CA -0.543 55.566 56.100 0.015 0.000 0.894 114 R CB 1.385 31.743 30.300 0.098 0.000 1.238 114 R HN 0.077 nan 8.270 nan 0.000 0.459 115 A N 3.402 126.197 122.820 -0.042 0.000 2.302 115 A HA 0.671 4.990 4.320 -0.001 0.000 0.285 115 A C -0.711 176.806 177.584 -0.112 0.000 1.105 115 A CA -0.496 51.453 52.037 -0.148 0.000 0.816 115 A CB 0.465 19.055 19.000 -0.683 0.000 1.067 115 A HN 0.695 nan 8.150 nan 0.000 0.489 116 I N 2.171 122.618 120.570 -0.205 0.000 2.533 116 I HA 0.383 4.553 4.170 -0.001 0.000 0.290 116 I C -0.217 175.776 176.117 -0.207 0.000 1.056 116 I CA -0.889 60.181 61.300 -0.383 0.000 1.057 116 I CB 1.530 38.844 38.000 -1.143 0.000 1.240 116 I HN 0.878 nan 8.210 nan 0.000 0.423 117 M N 8.163 127.768 119.600 0.009 0.000 2.217 117 M HA 0.304 4.784 4.480 -0.001 0.000 0.352 117 M C -1.571 174.613 176.300 -0.193 0.000 1.376 117 M CA 0.023 55.328 55.300 0.007 0.000 1.107 117 M CB 0.673 33.275 32.600 0.003 0.000 1.723 117 M HN 0.396 nan 8.290 nan 0.000 0.461 118 V N 5.712 125.500 119.914 -0.209 0.000 2.370 118 V HA 0.881 5.001 4.120 -0.001 0.000 0.283 118 V C -0.102 175.910 176.094 -0.136 0.000 1.023 118 V CA -0.408 61.729 62.300 -0.272 0.000 0.857 118 V CB 0.629 32.095 31.823 -0.594 0.000 0.985 118 V HN 0.991 nan 8.190 nan 0.000 0.443 119 A N 3.233 126.018 122.820 -0.059 0.000 2.612 119 A HA 0.683 5.003 4.320 -0.001 0.000 0.293 119 A C -1.394 176.231 177.584 0.069 0.000 1.075 119 A CA -0.718 51.333 52.037 0.024 0.000 0.680 119 A CB 1.148 20.174 19.000 0.042 0.000 1.279 119 A HN 0.866 nan 8.150 nan 0.000 0.411 120 H N 0.970 120.055 119.070 0.026 0.000 2.742 120 H HA 0.415 4.971 4.556 -0.000 0.000 0.302 120 H C 0.239 175.593 175.328 0.044 0.000 1.069 120 H CA 1.468 57.536 56.048 0.033 0.000 1.446 120 H CB -0.080 29.702 29.762 0.033 0.000 1.462 120 H HN 0.750 nan 8.280 nan 0.000 0.499 121 N N 2.696 121.304 118.700 -0.152 0.000 2.681 121 N HA -0.245 4.495 4.740 -0.001 0.000 0.259 121 N C 0.656 176.215 175.510 0.081 0.000 1.066 121 N CA 0.311 53.345 53.050 -0.025 0.000 0.717 121 N CB -0.579 37.920 38.487 0.021 0.000 0.885 121 N HN 0.748 nan 8.380 nan 0.000 0.547 122 A N 0.834 123.682 122.820 0.047 0.000 1.978 122 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 122 A C 1.929 179.591 177.584 0.130 0.000 1.170 122 A CA 1.959 54.042 52.037 0.076 0.000 0.636 122 A CB -0.341 18.667 19.000 0.013 0.000 0.810 122 A HN 0.751 nan 8.150 nan 0.000 0.448 123 N N -0.746 118.026 118.700 0.120 0.000 2.223 123 N HA -0.150 4.590 4.740 -0.001 0.000 0.185 123 N C 1.305 176.942 175.510 0.212 0.000 1.016 123 N CA 1.459 54.594 53.050 0.141 0.000 0.863 123 N CB -0.690 37.860 38.487 0.104 0.000 0.983 123 N HN 0.509 nan 8.380 nan 0.000 0.429 124 F N 1.655 121.670 119.950 0.109 0.000 2.031 124 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 124 F C 1.325 177.225 175.800 0.166 0.000 1.133 124 F CA 1.763 59.840 58.000 0.127 0.000 1.188 124 F CB -0.408 38.610 39.000 0.030 0.000 0.974 124 F HN -0.099 nan 8.300 nan 0.000 0.473 125 D N -1.363 119.242 120.400 0.341 0.000 2.144 125 D HA -0.220 4.420 4.640 -0.001 0.000 0.199 125 D C 2.266 178.618 176.300 0.086 0.000 0.984 125 D CA 1.577 55.692 54.000 0.192 0.000 0.834 125 D CB -0.567 40.336 40.800 0.171 0.000 0.955 125 D HN 0.421 nan 8.370 nan 0.000 0.465 126 H N 0.620 119.694 119.070 0.006 0.000 2.321 126 H HA -0.109 4.446 4.556 -0.001 0.000 0.300 126 H C 2.038 177.340 175.328 -0.043 0.000 1.087 126 H CA 1.914 57.935 56.048 -0.046 0.000 1.319 126 H CB 0.067 29.812 29.762 -0.029 0.000 1.379 126 H HN 0.200 nan 8.280 nan 0.000 0.501 127 S N -0.050 115.693 115.700 0.071 0.000 2.370 127 S HA -0.173 4.297 4.470 -0.001 0.000 0.226 127 S C 2.195 176.680 174.600 -0.192 0.000 1.033 127 S CA 1.319 59.485 58.200 -0.057 0.000 1.011 127 S CB -1.115 62.037 63.200 -0.080 0.000 0.852 127 S HN 0.304 nan 8.310 nan 0.000 0.457 128 F N 1.223 121.012 119.950 -0.270 0.000 2.186 128 F HA 0.167 4.695 4.527 0.000 0.000 0.299 128 F C 2.679 178.365 175.800 -0.191 0.000 1.090 128 F CA 1.477 59.328 58.000 -0.248 0.000 1.307 128 F CB -0.360 38.456 39.000 -0.305 0.000 1.019 128 F HN 0.202 nan 8.300 nan 0.000 0.489 129 M N -0.775 118.799 119.600 -0.043 0.000 2.117 129 M HA -0.234 4.245 4.480 -0.001 0.000 0.262 129 M C 2.094 178.314 176.300 -0.135 0.000 1.065 129 M CA 1.451 56.682 55.300 -0.115 0.000 1.114 129 M CB -0.042 32.424 32.600 -0.222 0.000 1.361 129 M HN 0.068 nan 8.290 nan 0.000 0.408 130 M N -0.082 119.387 119.600 -0.219 0.000 2.117 130 M HA -0.104 4.376 4.480 -0.001 0.000 0.262 130 M C 2.425 178.650 176.300 -0.126 0.000 1.065 130 M CA 1.805 57.001 55.300 -0.173 0.000 1.114 130 M CB -1.707 30.765 32.600 -0.213 0.000 1.361 130 M HN 0.407 nan 8.290 nan 0.000 0.408 131 A N 0.268 122.986 122.820 -0.170 0.000 1.902 131 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 131 A C 2.437 179.913 177.584 -0.180 0.000 1.181 131 A CA 2.133 54.053 52.037 -0.195 0.000 0.623 131 A CB -0.873 17.951 19.000 -0.294 0.000 0.818 131 A HN 0.483 nan 8.150 nan 0.000 0.443 132 A N -0.275 122.461 122.820 -0.139 0.000 1.930 132 A HA 0.235 4.555 4.320 -0.001 0.000 0.217 132 A C 2.473 179.991 177.584 -0.110 0.000 1.175 132 A CA 1.827 53.791 52.037 -0.121 0.000 0.627 132 A CB -0.913 18.050 19.000 -0.060 0.000 0.815 132 A HN 1.015 nan 8.150 nan 0.000 0.443 133 A N -0.623 122.152 122.820 -0.075 0.000 1.933 133 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 133 A C 2.061 179.640 177.584 -0.008 0.000 1.175 133 A CA 1.741 53.770 52.037 -0.013 0.000 0.628 133 A CB -0.412 18.684 19.000 0.159 0.000 0.814 133 A HN 0.466 nan 8.150 nan 0.000 0.444 134 E N 0.204 120.379 120.200 -0.043 0.000 2.051 134 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 134 E C 2.274 178.833 176.600 -0.070 0.000 0.991 134 E CA 0.990 57.360 56.400 -0.050 0.000 0.799 134 E CB -0.282 29.372 29.700 -0.076 0.000 0.748 134 E HN 0.587 nan 8.360 nan 0.000 0.449 135 R N -0.199 120.224 120.500 -0.127 0.000 2.105 135 R HA -0.111 4.229 4.340 -0.001 0.000 0.239 135 R C 2.103 178.361 176.300 -0.070 0.000 1.135 135 R CA 1.299 57.304 56.100 -0.158 0.000 0.967 135 R CB -0.240 29.881 30.300 -0.300 0.000 0.861 135 R HN 0.071 nan 8.270 nan 0.000 0.442 136 A N 0.151 122.958 122.820 -0.022 0.000 2.238 136 A HA 0.053 4.373 4.320 -0.001 0.000 0.208 136 A C 0.690 178.358 177.584 0.139 0.000 1.177 136 A CA 0.299 52.391 52.037 0.091 0.000 0.804 136 A CB 0.174 19.237 19.000 0.104 0.000 0.823 136 A HN 0.226 nan 8.150 nan 0.000 0.482 137 S N -1.389 114.349 115.700 0.063 0.000 3.581 137 S HA -0.149 4.321 4.470 -0.001 0.000 0.354 137 S C 0.071 174.739 174.600 0.114 0.000 1.059 137 S CA 0.609 58.852 58.200 0.071 0.000 1.060 137 S CB -1.973 61.263 63.200 0.060 0.000 0.908 137 S HN 0.559 nan 8.310 nan 0.000 0.475 138 L N 0.884 122.170 121.223 0.105 0.000 2.433 138 L HA 0.132 4.471 4.340 -0.001 0.000 0.275 138 L C 1.460 178.408 176.870 0.130 0.000 1.128 138 L CA -0.059 54.855 54.840 0.123 0.000 0.875 138 L CB 0.442 42.567 42.059 0.110 0.000 1.171 138 L HN 0.209 nan 8.230 nan 0.000 0.463 139 K N 2.532 123.000 120.400 0.114 0.000 2.062 139 K HA 0.019 4.339 4.320 -0.001 0.000 0.205 139 K C 0.293 176.924 176.600 0.052 0.000 1.051 139 K CA 0.985 57.316 56.287 0.073 0.000 0.941 139 K CB 0.081 32.620 32.500 0.064 0.000 0.719 139 K HN 0.427 nan 8.250 nan 0.000 0.440 140 R N 2.035 122.575 120.500 0.067 0.000 2.287 140 R HA 0.151 4.490 4.340 -0.001 0.000 0.327 140 R C -0.955 175.307 176.300 -0.063 0.000 1.109 140 R CA -0.128 55.974 56.100 0.002 0.000 1.013 140 R CB 0.060 30.361 30.300 0.003 0.000 1.126 140 R HN 0.215 nan 8.270 nan 0.000 0.503 141 N N 3.997 122.598 118.700 -0.165 0.000 2.501 141 N HA 0.183 4.923 4.740 -0.001 0.000 0.245 141 N C -1.510 173.755 175.510 -0.408 0.000 0.974 141 N CA -1.780 50.998 53.050 -0.454 0.000 0.941 141 N CB 1.227 39.563 38.487 -0.252 0.000 1.122 141 N HN 0.214 nan 8.380 nan 0.000 0.507 142 P HA -0.029 nan 4.420 nan 0.000 0.233 142 P C -0.426 176.633 177.300 -0.402 0.000 1.167 142 P CA 0.499 63.346 63.100 -0.420 0.000 0.770 142 P CB 0.097 31.508 31.700 -0.482 0.000 0.837 143 F N 0.356 120.117 119.950 -0.316 0.000 2.399 143 F HA 0.188 4.714 4.527 -0.001 0.000 0.342 143 F C 1.651 177.403 175.800 -0.081 0.000 1.106 143 F CA -0.572 57.333 58.000 -0.158 0.000 1.196 143 F CB 0.114 39.017 39.000 -0.161 0.000 1.163 143 F HN -0.051 nan 8.300 nan 0.000 0.547 144 H N 5.871 124.985 119.070 0.073 0.000 3.034 144 H HA 0.017 4.572 4.556 -0.001 0.000 0.324 144 H C -1.573 173.782 175.328 0.045 0.000 1.015 144 H CA -1.080 54.952 56.048 -0.028 0.000 1.429 144 H CB 1.426 31.083 29.762 -0.175 0.000 1.429 144 H HN 0.341 nan 8.280 nan 0.000 0.585 145 P HA -0.100 nan 4.420 nan 0.000 0.230 145 P C 0.489 177.997 177.300 0.346 0.000 1.158 145 P CA 1.046 64.206 63.100 0.099 0.000 0.769 145 P CB -0.016 31.675 31.700 -0.015 0.000 0.807 146 F N -2.814 117.329 119.950 0.323 0.000 2.839 146 F HA 0.589 5.117 4.527 0.002 0.000 0.355 146 F C 0.488 176.203 175.800 -0.141 0.000 0.904 146 F CA -0.876 57.155 58.000 0.051 0.000 1.098 146 F CB -0.710 38.347 39.000 0.094 0.000 0.982 146 F HN -0.208 nan 8.300 nan 0.000 0.600 147 A N 2.225 124.814 122.820 -0.385 0.000 2.401 147 A HA 0.617 4.937 4.320 -0.001 0.000 0.259 147 A C 0.331 177.628 177.584 -0.479 0.000 1.103 147 A CA 0.721 52.441 52.037 -0.528 0.000 0.789 147 A CB -0.329 17.995 19.000 -1.126 0.000 1.035 147 A HN 0.599 nan 8.150 nan 0.000 0.491 148 T N -1.176 113.168 114.554 -0.350 0.000 2.864 148 T HA 0.657 5.007 4.350 -0.001 0.000 0.299 148 T C -0.697 173.942 174.700 -0.101 0.000 1.166 148 T CA -0.551 61.365 62.100 -0.305 0.000 1.007 148 T CB 1.033 69.784 68.868 -0.193 0.000 1.219 148 T HN 0.368 nan 8.240 nan 0.000 0.506 149 F N 1.476 121.263 119.950 -0.271 0.000 2.293 149 F HA 0.290 4.816 4.527 -0.001 0.000 0.370 149 F C 0.297 175.992 175.800 -0.175 0.000 1.090 149 F CA -1.114 56.745 58.000 -0.235 0.000 1.133 149 F CB 0.965 39.760 39.000 -0.341 0.000 1.360 149 F HN 0.653 nan 8.300 nan 0.000 0.489 150 D N 2.589 123.022 120.400 0.054 0.000 2.336 150 D HA 0.014 4.653 4.640 -0.001 0.000 0.249 150 D C 1.312 177.587 176.300 -0.043 0.000 1.213 150 D CA -0.099 53.888 54.000 -0.021 0.000 0.870 150 D CB 1.327 42.101 40.800 -0.045 0.000 1.076 150 D HN 0.544 nan 8.370 nan 0.000 0.483 151 T N 1.211 115.746 114.554 -0.032 0.000 3.035 151 T HA -0.034 4.316 4.350 -0.001 0.000 0.268 151 T C 1.813 176.460 174.700 -0.088 0.000 1.109 151 T CA 0.625 62.752 62.100 0.044 0.000 1.119 151 T CB -0.084 68.918 68.868 0.223 0.000 0.900 151 T HN 0.324 nan 8.240 nan 0.000 0.503 152 A N 1.882 124.431 122.820 -0.452 0.000 1.873 152 A HA 0.350 4.670 4.320 -0.001 0.000 0.215 152 A C 2.805 180.296 177.584 -0.156 0.000 1.186 152 A CA 1.636 53.386 52.037 -0.479 0.000 0.616 152 A CB -1.361 17.292 19.000 -0.579 0.000 0.823 152 A HN 0.690 nan 8.150 nan 0.000 0.442 153 A N -0.253 122.492 122.820 -0.125 0.000 1.898 153 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 153 A C 2.151 179.696 177.584 -0.065 0.000 1.181 153 A CA 1.393 53.385 52.037 -0.076 0.000 0.620 153 A CB -0.585 18.376 19.000 -0.065 0.000 0.819 153 A HN 0.465 nan 8.150 nan 0.000 0.442 154 L N -0.873 120.316 121.223 -0.056 0.000 2.083 154 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 154 L C 3.029 179.878 176.870 -0.035 0.000 1.083 154 L CA 1.088 55.895 54.840 -0.055 0.000 0.752 154 L CB -0.577 41.477 42.059 -0.008 0.000 0.899 154 L HN 0.443 nan 8.230 nan 0.000 0.433 155 A N 0.317 123.140 122.820 0.005 0.000 1.968 155 A HA -0.026 4.293 4.320 -0.001 0.000 0.217 155 A C 2.409 179.992 177.584 -0.001 0.000 1.169 155 A CA 1.330 53.381 52.037 0.024 0.000 0.638 155 A CB -1.027 18.027 19.000 0.091 0.000 0.812 155 A HN 0.415 nan 8.150 nan 0.000 0.446 156 G N 0.304 109.096 108.800 -0.014 0.000 2.446 156 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 156 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 156 G C 1.508 176.389 174.900 -0.033 0.000 1.168 156 G CA 1.348 46.435 45.100 -0.021 0.000 0.771 156 G HN 0.549 nan 8.290 nan 0.000 0.551 157 L N 1.239 122.429 121.223 -0.054 0.000 1.994 157 L HA 0.183 4.522 4.340 -0.001 0.000 0.208 157 L C 2.909 179.738 176.870 -0.068 0.000 1.071 157 L CA 2.597 57.392 54.840 -0.075 0.000 0.745 157 L CB -0.721 41.264 42.059 -0.122 0.000 0.892 157 L HN 0.209 nan 8.230 nan 0.000 0.431 158 A N -1.550 121.232 122.820 -0.065 0.000 2.021 158 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 158 A C 1.916 179.493 177.584 -0.012 0.000 1.163 158 A CA 1.440 53.449 52.037 -0.045 0.000 0.676 158 A CB -0.291 18.680 19.000 -0.049 0.000 0.818 158 A HN 0.504 nan 8.150 nan 0.000 0.453 159 L N -2.507 118.710 121.223 -0.009 0.000 3.217 159 L HA 0.314 4.653 4.340 -0.001 0.000 0.288 159 L C 1.336 178.204 176.870 -0.002 0.000 1.202 159 L CA 0.341 55.181 54.840 -0.001 0.000 1.027 159 L CB 0.494 42.554 42.059 0.002 0.000 1.427 159 L HN 0.431 nan 8.230 nan 0.000 0.600 160 G N 0.772 109.568 108.800 -0.006 0.000 2.203 160 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 160 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 160 G C 0.048 174.947 174.900 -0.002 0.000 1.012 160 G CA 0.250 45.347 45.100 -0.005 0.000 0.749 160 G HN 0.337 nan 8.290 nan 0.000 0.512 161 Q N -0.957 118.844 119.800 0.002 0.000 2.347 161 Q HA 0.593 4.933 4.340 -0.001 0.000 0.271 161 Q C 0.839 176.857 176.000 0.030 0.000 1.064 161 Q CA 0.075 55.883 55.803 0.008 0.000 0.800 161 Q CB 1.738 30.474 28.738 -0.004 0.000 1.304 161 Q HN 0.529 nan 8.270 nan 0.000 0.438 162 T N -3.336 111.243 114.554 0.041 0.000 2.985 162 T HA 0.226 4.576 4.350 -0.001 0.000 0.254 162 T C 0.667 175.485 174.700 0.196 0.000 1.021 162 T CA 0.024 62.167 62.100 0.071 0.000 0.957 162 T CB 0.387 69.267 68.868 0.019 0.000 1.047 162 T HN 0.214 nan 8.240 nan 0.000 0.511 163 V N 3.386 123.370 119.914 0.117 0.000 2.461 163 V HA 0.299 4.419 4.120 -0.001 0.000 0.275 163 V C 1.539 177.582 176.094 -0.085 0.000 1.047 163 V CA -0.679 61.671 62.300 0.083 0.000 0.955 163 V CB 1.075 32.901 31.823 0.007 0.000 0.988 163 V HN 0.315 nan 8.190 nan 0.000 0.471 164 L N 5.593 126.621 121.223 -0.324 0.000 1.990 164 L HA -0.199 4.141 4.340 -0.001 0.000 0.213 164 L C 2.637 179.100 176.870 -0.678 0.000 1.072 164 L CA 2.804 57.227 54.840 -0.695 0.000 0.755 164 L CB -0.532 41.054 42.059 -0.789 0.000 0.889 164 L HN 0.898 nan 8.230 nan 0.000 0.432 165 S N -0.943 114.236 115.700 -0.869 0.000 2.359 165 S HA -0.275 4.195 4.470 -0.001 0.000 0.224 165 S C 1.994 176.240 174.600 -0.591 0.000 1.035 165 S CA 1.557 58.972 58.200 -1.307 0.000 1.018 165 S CB -0.748 61.941 63.200 -0.851 0.000 0.876 165 S HN 0.567 nan 8.310 nan 0.000 0.448 166 K N 1.798 122.008 120.400 -0.318 0.000 2.097 166 K HA 0.113 4.432 4.320 -0.001 0.000 0.205 166 K C 2.603 179.125 176.600 -0.130 0.000 1.050 166 K CA 1.077 57.268 56.287 -0.161 0.000 0.938 166 K CB -0.569 31.877 32.500 -0.090 0.000 0.718 166 K HN 0.496 nan 8.250 nan 0.000 0.442 167 A N 1.288 124.023 122.820 -0.140 0.000 1.858 167 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 167 A C 2.455 179.992 177.584 -0.078 0.000 1.190 167 A CA 1.586 53.578 52.037 -0.076 0.000 0.617 167 A CB -1.108 17.874 19.000 -0.030 0.000 0.827 167 A HN 0.416 nan 8.150 nan 0.000 0.443 168 C N -1.040 118.179 119.300 -0.135 0.000 2.413 168 C HA -0.170 4.290 4.460 -0.001 0.000 0.276 168 C C 2.941 177.917 174.990 -0.023 0.000 1.236 168 C CA 1.331 60.313 59.018 -0.060 0.000 1.735 168 C CB -1.551 26.174 27.740 -0.026 0.000 2.031 168 C HN 0.705 nan 8.230 nan 0.000 0.474 169 Q N 0.088 119.859 119.800 -0.048 0.000 2.030 169 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 169 Q C 2.257 178.252 176.000 -0.009 0.000 0.986 169 Q CA 2.348 58.145 55.803 -0.009 0.000 0.843 169 Q CB -0.489 28.238 28.738 -0.020 0.000 0.904 169 Q HN 0.656 nan 8.270 nan 0.000 0.420 170 T N 0.749 115.290 114.554 -0.022 0.000 2.803 170 T HA -0.183 4.167 4.350 -0.001 0.000 0.269 170 T C 1.763 176.461 174.700 -0.003 0.000 1.052 170 T CA 1.195 63.288 62.100 -0.011 0.000 1.136 170 T CB -0.303 68.557 68.868 -0.013 0.000 0.864 170 T HN 0.404 nan 8.240 nan 0.000 0.467 171 A N 0.458 123.275 122.820 -0.004 0.000 2.172 171 A HA 0.422 4.742 4.320 -0.001 0.000 0.216 171 A C 1.958 179.545 177.584 0.005 0.000 1.154 171 A CA 1.087 53.126 52.037 0.003 0.000 0.701 171 A CB -0.814 18.189 19.000 0.005 0.000 0.789 171 A HN 0.865 nan 8.150 nan 0.000 0.465 172 G N -1.993 106.811 108.800 0.007 0.000 2.140 172 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.211 172 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.211 172 G C 0.026 174.935 174.900 0.016 0.000 1.013 172 G CA 0.359 45.465 45.100 0.009 0.000 0.705 172 G HN 0.399 nan 8.290 nan 0.000 0.508 173 M N 0.193 119.809 119.600 0.027 0.000 2.613 173 M HA 0.471 4.951 4.480 -0.001 0.000 0.301 173 M C -0.170 176.174 176.300 0.074 0.000 1.205 173 M CA -0.903 54.423 55.300 0.043 0.000 0.950 173 M CB 0.744 33.374 32.600 0.051 0.000 1.585 173 M HN -0.013 nan 8.290 nan 0.000 0.490 174 D N 0.727 121.175 120.400 0.080 0.000 2.341 174 D HA 0.428 5.067 4.640 -0.001 0.000 0.245 174 D C -1.510 174.921 176.300 0.218 0.000 1.106 174 D CA 0.466 54.532 54.000 0.110 0.000 0.905 174 D CB 0.917 41.759 40.800 0.070 0.000 1.202 174 D HN 0.304 nan 8.370 nan 0.000 0.426 175 F N 1.023 121.007 119.950 0.058 0.000 2.605 175 F HA 0.150 4.676 4.527 -0.001 0.000 0.320 175 F C -1.470 174.382 175.800 0.087 0.000 1.159 175 F CA -0.845 57.220 58.000 0.109 0.000 0.999 175 F CB 1.787 40.815 39.000 0.046 0.000 1.258 175 F HN 0.007 nan 8.300 nan 0.000 0.464 176 D N 3.277 123.499 120.400 -0.298 0.000 2.453 176 D HA 0.285 4.925 4.640 -0.001 0.000 0.238 176 D C 0.362 176.405 176.300 -0.429 0.000 1.088 176 D CA -0.075 53.749 54.000 -0.293 0.000 0.854 176 D CB 1.930 42.513 40.800 -0.362 0.000 1.076 176 D HN 0.424 nan 8.370 nan 0.000 0.533 177 S N 1.548 117.175 115.700 -0.122 0.000 2.419 177 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 177 S C 1.775 176.242 174.600 -0.222 0.000 1.019 177 S CA 1.298 59.448 58.200 -0.084 0.000 0.982 177 S CB 0.008 63.232 63.200 0.040 0.000 0.789 177 S HN 0.627 nan 8.310 nan 0.000 0.490 178 T N 2.165 116.576 114.554 -0.238 0.000 2.803 178 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 178 T C 1.615 176.117 174.700 -0.331 0.000 1.052 178 T CA 1.206 63.165 62.100 -0.234 0.000 1.136 178 T CB -0.180 68.566 68.868 -0.204 0.000 0.864 178 T HN 0.562 nan 8.240 nan 0.000 0.467 179 Q N -0.122 119.344 119.800 -0.557 0.000 2.352 179 Q HA 0.433 4.773 4.340 -0.001 0.000 0.212 179 Q C 1.049 176.717 176.000 -0.554 0.000 0.888 179 Q CA -0.313 55.080 55.803 -0.684 0.000 0.934 179 Q CB 0.332 28.327 28.738 -1.239 0.000 1.093 179 Q HN 0.450 nan 8.270 nan 0.000 0.523 180 A N 0.841 123.352 122.820 -0.514 0.000 2.409 180 A HA 0.015 4.335 4.320 -0.001 0.000 0.246 180 A C -0.048 177.258 177.584 -0.464 0.000 1.099 180 A CA 0.095 51.877 52.037 -0.426 0.000 0.789 180 A CB -0.117 18.550 19.000 -0.555 0.000 1.053 180 A HN 0.566 nan 8.150 nan 0.000 0.503 181 H N -1.808 117.230 119.070 -0.053 0.000 3.047 181 H HA -0.137 4.418 4.556 -0.001 0.000 0.263 181 H C 0.267 175.548 175.328 -0.078 0.000 1.168 181 H CA 1.073 57.034 56.048 -0.145 0.000 1.152 181 H CB -1.952 27.510 29.762 -0.499 0.000 1.278 181 H HN 0.825 nan 8.280 nan 0.000 0.339 182 S N -0.535 115.178 115.700 0.022 0.000 2.478 182 S HA 0.697 5.167 4.470 -0.001 0.000 0.312 182 S C 1.319 175.934 174.600 0.025 0.000 1.094 182 S CA 0.120 58.334 58.200 0.023 0.000 1.081 182 S CB 1.727 64.916 63.200 -0.019 0.000 1.007 182 S HN 0.415 nan 8.310 nan 0.000 0.475 183 A N 4.895 127.733 122.820 0.031 0.000 1.903 183 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 183 A C 1.959 179.518 177.584 -0.043 0.000 1.191 183 A CA 1.921 53.979 52.037 0.036 0.000 0.638 183 A CB -0.968 18.099 19.000 0.110 0.000 0.823 183 A HN 0.878 nan 8.150 nan 0.000 0.451 184 L N -1.923 119.165 121.223 -0.224 0.000 1.994 184 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 184 L C 2.325 179.118 176.870 -0.128 0.000 1.071 184 L CA 2.452 57.108 54.840 -0.306 0.000 0.745 184 L CB -1.131 40.557 42.059 -0.618 0.000 0.892 184 L HN 0.530 nan 8.230 nan 0.000 0.431 185 Y N 0.389 120.569 120.300 -0.200 0.000 2.145 185 Y HA -0.262 4.287 4.550 -0.001 0.000 0.286 185 Y C 2.311 178.129 175.900 -0.136 0.000 1.145 185 Y CA 2.126 60.117 58.100 -0.181 0.000 1.148 185 Y CB -0.372 37.951 38.460 -0.228 0.000 0.981 185 Y HN 0.317 nan 8.280 nan 0.000 0.507 186 D N -0.846 119.523 120.400 -0.051 0.000 2.123 186 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 186 D C 2.161 178.413 176.300 -0.080 0.000 0.992 186 D CA 2.142 56.110 54.000 -0.053 0.000 0.833 186 D CB -0.494 40.339 40.800 0.055 0.000 0.954 186 D HN 0.376 nan 8.370 nan 0.000 0.455 187 T N 0.457 114.976 114.554 -0.059 0.000 2.788 187 T HA -0.148 4.202 4.350 -0.001 0.000 0.268 187 T C 1.700 176.357 174.700 -0.071 0.000 1.044 187 T CA 1.023 63.100 62.100 -0.038 0.000 1.139 187 T CB -0.066 68.795 68.868 -0.011 0.000 0.867 187 T HN 0.162 nan 8.240 nan 0.000 0.454 188 E N 1.237 121.356 120.200 -0.136 0.000 2.072 188 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 188 E C 2.377 178.878 176.600 -0.165 0.000 0.985 188 E CA 0.822 57.136 56.400 -0.145 0.000 0.801 188 E CB -0.007 29.587 29.700 -0.178 0.000 0.750 188 E HN 0.219 nan 8.360 nan 0.000 0.452 189 R N -0.035 120.299 120.500 -0.277 0.000 2.096 189 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 189 R C 2.394 178.669 176.300 -0.042 0.000 1.127 189 R CA 1.515 57.504 56.100 -0.185 0.000 0.968 189 R CB -1.181 29.000 30.300 -0.198 0.000 0.861 189 R HN 0.219 nan 8.270 nan 0.000 0.440 190 T N 1.292 115.831 114.554 -0.026 0.000 2.777 190 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 190 T C 1.927 176.677 174.700 0.083 0.000 1.040 190 T CA 1.440 63.564 62.100 0.040 0.000 1.141 190 T CB -0.193 68.702 68.868 0.045 0.000 0.868 190 T HN 0.355 nan 8.240 nan 0.000 0.444 191 A N 1.034 123.884 122.820 0.050 0.000 1.877 191 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 191 A C 2.579 180.242 177.584 0.131 0.000 1.186 191 A CA 1.351 53.445 52.037 0.095 0.000 0.620 191 A CB -1.023 18.006 19.000 0.047 0.000 0.822 191 A HN 0.348 nan 8.150 nan 0.000 0.443 192 V N -0.241 119.712 119.914 0.064 0.000 2.407 192 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 192 V C 2.495 178.631 176.094 0.069 0.000 1.055 192 V CA 1.885 64.216 62.300 0.053 0.000 1.049 192 V CB -0.762 31.067 31.823 0.010 0.000 0.662 192 V HN 0.598 nan 8.190 nan 0.000 0.455 193 L N -0.370 120.902 121.223 0.082 0.000 2.017 193 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 193 L C 2.166 179.113 176.870 0.127 0.000 1.073 193 L CA 2.033 56.925 54.840 0.087 0.000 0.745 193 L CB -0.823 41.286 42.059 0.083 0.000 0.894 193 L HN 0.323 nan 8.230 nan 0.000 0.432 194 F N -0.186 119.783 119.950 0.032 0.000 2.102 194 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 194 F C 2.494 178.327 175.800 0.055 0.000 1.105 194 F CA 1.904 59.926 58.000 0.036 0.000 1.239 194 F CB -0.891 38.131 39.000 0.037 0.000 0.991 194 F HN 0.200 nan 8.300 nan 0.000 0.474 195 C N 0.328 119.665 119.300 0.061 0.000 2.429 195 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 195 C C 2.711 177.678 174.990 -0.038 0.000 1.262 195 C CA 1.431 60.441 59.018 -0.014 0.000 1.733 195 C CB -1.174 26.620 27.740 0.091 0.000 2.010 195 C HN 0.622 nan 8.230 nan 0.000 0.483 196 E N 1.358 121.554 120.200 -0.007 0.000 2.051 196 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 196 E C 1.785 178.378 176.600 -0.012 0.000 0.991 196 E CA 1.526 57.924 56.400 -0.004 0.000 0.799 196 E CB -0.509 29.194 29.700 0.006 0.000 0.748 196 E HN 0.623 nan 8.360 nan 0.000 0.449 197 I N -0.310 120.229 120.570 -0.051 0.000 2.179 197 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 197 I C 2.293 178.369 176.117 -0.068 0.000 1.088 197 I CA 1.036 62.298 61.300 -0.063 0.000 1.357 197 I CB -0.302 37.642 38.000 -0.094 0.000 1.051 197 I HN 0.061 nan 8.210 nan 0.000 0.409 198 V N 1.172 120.962 119.914 -0.206 0.000 2.261 198 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 198 V C 1.972 178.101 176.094 0.059 0.000 1.047 198 V CA 2.450 64.662 62.300 -0.146 0.000 1.015 198 V CB -1.022 30.606 31.823 -0.324 0.000 0.642 198 V HN 0.478 nan 8.190 nan 0.000 0.446 199 N N -0.292 118.465 118.700 0.094 0.000 2.149 199 N HA -0.236 4.504 4.740 -0.001 0.000 0.188 199 N C 2.072 177.754 175.510 0.287 0.000 1.019 199 N CA 1.302 54.520 53.050 0.279 0.000 0.857 199 N CB -0.225 38.401 38.487 0.231 0.000 0.997 199 N HN 0.385 nan 8.380 nan 0.000 0.426 200 R N 0.435 121.043 120.500 0.180 0.000 2.092 200 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 200 R C 2.096 178.556 176.300 0.266 0.000 1.119 200 R CA 0.998 57.205 56.100 0.178 0.000 0.970 200 R CB -0.276 30.099 30.300 0.125 0.000 0.864 200 R HN 0.478 nan 8.270 nan 0.000 0.440 201 W N 1.887 123.217 121.300 0.050 0.000 2.363 201 W HA -0.247 4.413 4.660 -0.000 0.000 0.296 201 W C 1.840 178.428 176.519 0.115 0.000 1.212 201 W CA 1.388 58.769 57.345 0.060 0.000 1.260 201 W CB 0.002 29.474 29.460 0.021 0.000 1.131 201 W HN 0.121 nan 8.180 nan 0.000 0.530 202 K N 0.661 121.154 120.400 0.154 0.000 2.057 202 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 202 K C 2.185 178.830 176.600 0.074 0.000 1.050 202 K CA 1.313 57.639 56.287 0.065 0.000 0.935 202 K CB -0.272 32.278 32.500 0.084 0.000 0.715 202 K HN 0.075 nan 8.250 nan 0.000 0.439 203 R N 0.458 121.090 120.500 0.219 0.000 2.096 203 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 203 R C 2.285 178.617 176.300 0.054 0.000 1.127 203 R CA 1.257 57.476 56.100 0.198 0.000 0.968 203 R CB -0.345 30.065 30.300 0.183 0.000 0.861 203 R HN 0.257 nan 8.270 nan 0.000 0.440 204 L N -0.318 120.905 121.223 0.000 0.000 2.465 204 L HA 0.041 4.381 4.340 -0.001 0.000 0.224 204 L C 1.274 178.031 176.870 -0.189 0.000 1.145 204 L CA 0.763 55.563 54.840 -0.065 0.000 0.834 204 L CB -0.161 41.886 42.059 -0.019 0.000 0.944 204 L HN 0.533 nan 8.230 nan 0.000 0.451 205 G N -0.711 107.941 108.800 -0.247 0.000 2.157 205 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.239 205 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.239 205 G C 0.892 175.486 174.900 -0.508 0.000 0.982 205 G CA 0.129 45.056 45.100 -0.288 0.000 0.650 205 G HN 0.429 nan 8.290 nan 0.000 0.527 206 G N -1.077 107.122 108.800 -1.001 0.000 2.443 206 G HA2 0.128 4.088 3.960 -0.001 0.000 0.219 206 G HA3 0.128 4.088 3.960 -0.001 0.000 0.219 206 G C 0.666 175.077 174.900 -0.814 0.000 1.131 206 G CA 1.113 45.158 45.100 -1.758 0.000 0.775 206 G HN 0.620 nan 8.290 nan 0.000 0.547 207 W N 1.206 122.071 121.300 -0.726 0.000 2.883 207 W HA 0.445 5.104 4.660 -0.001 0.000 0.335 207 W C -2.559 173.799 176.519 -0.269 0.000 1.083 207 W CA -2.061 55.085 57.345 -0.332 0.000 1.233 207 W CB 2.463 31.808 29.460 -0.193 0.000 1.412 207 W HN -0.101 nan 8.180 nan 0.000 0.490 208 P HA 0.179 nan 4.420 nan 0.000 0.278 208 P C 0.819 177.667 177.300 -0.753 0.000 1.266 208 P CA -0.221 62.124 63.100 -1.258 0.000 0.807 208 P CB 1.800 32.930 31.700 -0.950 0.000 1.094 209 L N -0.352 120.380 121.223 -0.817 0.000 2.044 209 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 209 L C 1.533 178.221 176.870 -0.302 0.000 1.075 209 L CA 1.581 56.176 54.840 -0.407 0.000 0.747 209 L CB -0.667 41.206 42.059 -0.311 0.000 0.903 209 L HN 0.575 nan 8.230 nan 0.000 0.435 210 S N -1.681 113.822 115.700 -0.328 0.000 2.819 210 S HA 0.656 5.126 4.470 -0.001 0.000 0.299 210 S C -0.497 173.967 174.600 -0.226 0.000 1.192 210 S CA -0.554 57.513 58.200 -0.222 0.000 0.847 210 S CB 1.292 64.399 63.200 -0.156 0.000 1.224 210 S HN 0.070 nan 8.310 nan 0.000 0.537 211 A N 0.606 123.332 122.820 -0.158 0.000 2.561 211 A HA 0.586 4.906 4.320 -0.001 0.000 0.251 211 A C 0.938 178.439 177.584 -0.139 0.000 1.062 211 A CA 0.622 52.578 52.037 -0.134 0.000 0.761 211 A CB -1.840 17.104 19.000 -0.093 0.000 0.986 211 A HN 2.624 nan 8.150 nan 0.000 0.510 212 A N 0.000 122.734 122.820 -0.143 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 212 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 212 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486