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 1s78_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQDVS IGVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASYRYTGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YYIYPYTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.043 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 2 I N 2.140 122.680 120.570 -0.049 0.000 2.775 2 I HA -0.096 4.074 4.170 -0.000 0.000 0.290 2 I C 0.724 176.830 176.117 -0.017 0.000 1.203 2 I CA 0.534 61.819 61.300 -0.024 0.000 1.433 2 I CB 0.331 38.316 38.000 -0.024 0.000 1.354 2 I HN 0.154 nan 8.210 nan 0.000 0.579 3 Q N 6.747 126.547 119.800 -0.000 0.000 2.312 3 Q HA 0.553 4.893 4.340 -0.000 0.000 0.263 3 Q C -0.822 175.187 176.000 0.015 0.000 0.995 3 Q CA -0.804 55.006 55.803 0.011 0.000 0.853 3 Q CB 2.885 31.634 28.738 0.018 0.000 1.300 3 Q HN 0.489 nan 8.270 nan 0.000 0.448 4 M N 2.409 122.019 119.600 0.018 0.000 2.167 4 M HA 0.321 4.801 4.480 -0.000 0.000 0.333 4 M C -0.561 175.766 176.300 0.047 0.000 1.030 4 M CA -0.431 54.878 55.300 0.014 0.000 0.963 4 M CB 1.275 33.854 32.600 -0.034 0.000 1.589 4 M HN 0.464 nan 8.290 nan 0.000 0.431 5 T N 1.297 115.886 114.554 0.058 0.000 3.053 5 T HA 0.442 4.792 4.350 -0.000 0.000 0.363 5 T C 0.190 174.946 174.700 0.093 0.000 1.239 5 T CA -0.800 61.343 62.100 0.072 0.000 1.071 5 T CB 0.591 69.496 68.868 0.061 0.000 1.089 5 T HN 0.528 nan 8.240 nan 0.000 0.527 6 Q N 1.989 121.854 119.800 0.109 0.000 2.394 6 Q HA 0.539 4.879 4.340 -0.000 0.000 0.248 6 Q C -0.116 175.959 176.000 0.124 0.000 0.992 6 Q CA -0.427 55.463 55.803 0.145 0.000 0.888 6 Q CB 0.771 29.609 28.738 0.167 0.000 1.257 6 Q HN 0.838 nan 8.270 nan 0.000 0.462 7 S N 0.221 116.001 115.700 0.134 0.000 2.543 7 S HA 0.539 5.009 4.470 -0.000 0.000 0.273 7 S C -2.828 171.830 174.600 0.097 0.000 1.152 7 S CA -1.349 56.911 58.200 0.100 0.000 0.910 7 S CB 1.791 65.039 63.200 0.079 0.000 1.105 7 S HN 0.370 nan 8.310 nan 0.000 0.465 8 P HA 0.440 nan 4.420 nan 0.000 0.279 8 P C 0.510 177.859 177.300 0.082 0.000 1.276 8 P CA -0.523 62.620 63.100 0.072 0.000 0.801 8 P CB 0.884 32.621 31.700 0.061 0.000 1.127 9 S N -1.080 114.663 115.700 0.071 0.000 2.383 9 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 9 S C 1.056 175.700 174.600 0.074 0.000 1.026 9 S CA 1.063 59.306 58.200 0.071 0.000 0.981 9 S CB -0.236 62.999 63.200 0.058 0.000 0.818 9 S HN 0.703 nan 8.310 nan 0.000 0.472 10 S N -0.019 115.725 115.700 0.073 0.000 2.549 10 S HA 0.688 5.158 4.470 -0.000 0.000 0.280 10 S C -1.531 173.124 174.600 0.092 0.000 1.109 10 S CA -0.942 57.310 58.200 0.087 0.000 0.905 10 S CB 1.465 64.708 63.200 0.072 0.000 1.081 10 S HN 0.294 nan 8.310 nan 0.000 0.477 11 L N 1.490 122.785 121.223 0.121 0.000 2.493 11 L HA 0.826 5.166 4.340 -0.000 0.000 0.265 11 L C -0.945 176.026 176.870 0.169 0.000 0.954 11 L CA -0.267 54.645 54.840 0.120 0.000 0.844 11 L CB 1.928 44.043 42.059 0.093 0.000 1.302 11 L HN 0.456 nan 8.230 nan 0.000 0.405 12 S N 2.282 118.087 115.700 0.175 0.000 2.462 12 S HA 0.976 5.446 4.470 -0.000 0.000 0.294 12 S C -0.345 174.376 174.600 0.202 0.000 1.144 12 S CA 0.051 58.392 58.200 0.235 0.000 1.088 12 S CB 1.371 64.748 63.200 0.296 0.000 1.009 12 S HN 1.169 nan 8.310 nan 0.000 0.484 13 A N 2.386 125.353 122.820 0.245 0.000 2.589 13 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 13 A C -0.426 177.317 177.584 0.266 0.000 1.062 13 A CA -0.881 51.267 52.037 0.185 0.000 0.686 13 A CB 1.029 20.091 19.000 0.102 0.000 1.282 13 A HN 0.727 nan 8.150 nan 0.000 0.404 14 S N 0.126 115.930 115.700 0.174 0.000 2.672 14 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 14 S C 0.300 175.000 174.600 0.166 0.000 1.207 14 S CA -0.723 57.594 58.200 0.195 0.000 1.002 14 S CB 1.112 64.364 63.200 0.087 0.000 0.998 14 S HN 1.127 nan 8.310 nan 0.000 0.542 15 V N 1.527 121.555 119.914 0.189 0.000 2.694 15 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 15 V C 1.642 177.748 176.094 0.019 0.000 1.054 15 V CA 1.073 63.430 62.300 0.094 0.000 1.161 15 V CB -0.462 31.433 31.823 0.120 0.000 0.916 15 V HN 1.427 nan 8.190 nan 0.000 0.490 16 G N 3.056 111.836 108.800 -0.032 0.000 2.199 16 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 16 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 16 G C -0.064 174.804 174.900 -0.054 0.000 0.982 16 G CA 0.127 45.200 45.100 -0.044 0.000 0.632 16 G HN 0.703 nan 8.290 nan 0.000 0.529 17 D N 0.124 120.494 120.400 -0.051 0.000 2.339 17 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 17 D C 0.900 177.145 176.300 -0.092 0.000 1.115 17 D CA -0.270 53.699 54.000 -0.052 0.000 0.917 17 D CB 0.687 41.473 40.800 -0.023 0.000 1.192 17 D HN 0.504 nan 8.370 nan 0.000 0.428 18 R N 1.050 121.499 120.500 -0.084 0.000 2.265 18 R HA 0.401 4.741 4.340 -0.000 0.000 0.314 18 R C -1.342 174.893 176.300 -0.108 0.000 1.053 18 R CA -0.413 55.621 56.100 -0.110 0.000 0.931 18 R CB 0.463 30.708 30.300 -0.091 0.000 1.024 18 R HN 0.141 nan 8.270 nan 0.000 0.457 19 V N 4.072 123.896 119.914 -0.150 0.000 2.555 19 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 19 V C -0.504 175.490 176.094 -0.167 0.000 1.038 19 V CA -0.584 61.628 62.300 -0.146 0.000 0.887 19 V CB 2.237 33.949 31.823 -0.185 0.000 0.991 19 V HN 0.968 nan 8.190 nan 0.000 0.434 20 T N 5.069 119.547 114.554 -0.125 0.000 2.861 20 T HA 0.756 5.106 4.350 -0.000 0.000 0.287 20 T C -0.635 174.005 174.700 -0.100 0.000 1.003 20 T CA -0.364 61.659 62.100 -0.129 0.000 0.977 20 T CB 1.708 70.525 68.868 -0.087 0.000 0.996 20 T HN 0.379 nan 8.240 nan 0.000 0.448 21 I N 2.934 123.427 120.570 -0.129 0.000 2.478 21 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 21 I C 0.421 176.591 176.117 0.088 0.000 1.042 21 I CA -0.831 60.454 61.300 -0.026 0.000 1.067 21 I CB 2.188 40.162 38.000 -0.044 0.000 1.233 21 I HN 0.745 nan 8.210 nan 0.000 0.431 22 T N 1.417 116.070 114.554 0.165 0.000 2.918 22 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 22 T C -0.459 174.446 174.700 0.342 0.000 1.001 22 T CA -0.744 61.500 62.100 0.241 0.000 1.041 22 T CB 1.953 70.903 68.868 0.137 0.000 1.028 22 T HN 0.688 nan 8.240 nan 0.000 0.511 23 c N 2.582 121.400 118.600 0.363 0.000 2.620 23 c HA 0.662 5.232 4.570 -0.000 0.000 0.356 23 c C -0.641 173.597 174.090 0.246 0.000 1.082 23 c CA -0.818 55.665 56.329 0.257 0.000 1.293 23 c CB -0.109 42.476 42.510 0.125 0.000 1.836 23 c HN 1.145 nan 8.230 nan 0.000 0.453 24 K N 4.273 124.770 120.400 0.161 0.000 2.185 24 K HA 0.782 5.102 4.320 -0.000 0.000 0.269 24 K C -0.078 176.593 176.600 0.118 0.000 0.987 24 K CA -0.099 56.272 56.287 0.140 0.000 0.865 24 K CB 1.476 34.027 32.500 0.085 0.000 1.090 24 K HN 0.882 nan 8.250 nan 0.000 0.450 25 A N 2.103 125.009 122.820 0.144 0.000 2.306 25 A HA 0.229 4.549 4.320 -0.000 0.000 0.314 25 A C 0.705 178.327 177.584 0.063 0.000 1.164 25 A CA -0.390 51.705 52.037 0.097 0.000 0.822 25 A CB 0.851 19.933 19.000 0.137 0.000 1.130 25 A HN 0.896 nan 8.150 nan 0.000 0.496 26 S N 0.891 116.616 115.700 0.041 0.000 2.603 26 S HA 0.109 4.579 4.470 -0.000 0.000 0.229 26 S C 0.448 175.066 174.600 0.030 0.000 0.972 26 S CA 0.803 59.021 58.200 0.030 0.000 0.935 26 S CB -0.255 62.958 63.200 0.021 0.000 0.769 26 S HN 0.789 nan 8.310 nan 0.000 0.536 27 Q N -0.209 119.615 119.800 0.039 0.000 2.578 27 Q HA 0.188 4.528 4.340 -0.000 0.000 0.284 27 Q C -2.098 173.931 176.000 0.049 0.000 0.960 27 Q CA -0.724 55.104 55.803 0.041 0.000 0.809 27 Q CB 1.388 30.153 28.738 0.045 0.000 1.462 27 Q HN 0.291 nan 8.270 nan 0.000 0.392 28 D N 1.099 121.522 120.400 0.039 0.000 2.425 28 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 28 D C 0.046 176.343 176.300 -0.004 0.000 1.147 28 D CA 0.446 54.454 54.000 0.013 0.000 0.879 28 D CB 1.012 41.809 40.800 -0.005 0.000 1.179 28 D HN 0.367 nan 8.370 nan 0.000 0.456 29 V N 1.241 121.100 119.914 -0.091 0.000 2.841 29 V HA 0.128 4.248 4.120 -0.000 0.000 0.363 29 V C 1.199 176.895 176.094 -0.664 0.000 1.330 29 V CA 0.299 62.426 62.300 -0.289 0.000 1.207 29 V CB -0.523 31.233 31.823 -0.111 0.000 1.318 29 V HN 0.720 nan 8.190 nan 0.000 0.603 30 S N 3.022 118.324 115.700 -0.663 0.000 4.133 30 S HA -0.387 4.083 4.470 -0.000 0.000 0.538 30 S C 1.063 175.575 174.600 -0.147 0.000 1.028 30 S CA 2.762 60.724 58.200 -0.396 0.000 3.467 30 S CB -1.546 61.380 63.200 -0.456 0.000 2.265 30 S HN 1.671 nan 8.310 nan 0.000 0.494 31 I N -0.338 120.135 120.570 -0.162 0.000 3.914 31 I HA 0.610 4.780 4.170 -0.000 0.000 0.333 31 I C 1.286 177.275 176.117 -0.214 0.000 1.449 31 I CA 0.068 61.337 61.300 -0.052 0.000 1.135 31 I CB -0.166 37.825 38.000 -0.015 0.000 1.073 31 I HN 0.599 nan 8.210 nan 0.000 0.401 32 G N 1.880 110.436 108.800 -0.406 0.000 3.263 32 G HA2 0.379 4.339 3.960 -0.000 0.000 0.246 32 G HA3 0.379 4.339 3.960 -0.000 0.000 0.246 32 G C -0.033 174.140 174.900 -1.212 0.000 0.982 32 G CA 0.021 44.621 45.100 -0.834 0.000 1.897 32 G HN 0.204 nan 8.290 nan 0.000 0.624 33 V N 0.073 119.567 119.914 -0.700 0.000 2.604 33 V HA 0.800 4.920 4.120 -0.000 0.000 0.305 33 V C 0.168 176.211 176.094 -0.085 0.000 1.043 33 V CA -0.856 61.113 62.300 -0.552 0.000 0.888 33 V CB 1.584 32.857 31.823 -0.916 0.000 0.995 33 V HN 0.533 nan 8.190 nan 0.000 0.429 34 A N 3.494 126.261 122.820 -0.089 0.000 2.380 34 A HA 0.919 5.239 4.320 -0.000 0.000 0.315 34 A C -1.770 175.585 177.584 -0.382 0.000 1.101 34 A CA -0.563 51.406 52.037 -0.114 0.000 0.771 34 A CB 1.172 20.076 19.000 -0.159 0.000 1.287 34 A HN 0.789 nan 8.150 nan 0.000 0.436 35 W N -0.149 120.995 121.300 -0.260 0.000 2.666 35 W HA 0.682 5.342 4.660 -0.000 0.000 0.334 35 W C -1.199 175.140 176.519 -0.300 0.000 1.051 35 W CA 0.077 57.347 57.345 -0.123 0.000 1.224 35 W CB 1.534 31.003 29.460 0.015 0.000 1.405 35 W HN 0.601 nan 8.180 nan 0.000 0.513 36 Y N 0.899 121.470 120.300 0.452 0.000 2.512 36 Y HA 0.348 4.898 4.550 -0.000 0.000 0.348 36 Y C -0.063 176.006 175.900 0.281 0.000 0.990 36 Y CA -1.395 56.894 58.100 0.314 0.000 1.033 36 Y CB 2.087 40.728 38.460 0.302 0.000 1.259 36 Y HN 0.283 nan 8.280 nan 0.000 0.461 37 Q N 2.791 122.735 119.800 0.240 0.000 2.282 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 37 Q C -1.502 174.482 176.000 -0.027 0.000 0.964 37 Q CA -0.778 54.960 55.803 -0.109 0.000 0.880 37 Q CB 1.842 30.454 28.738 -0.209 0.000 1.286 37 Q HN 0.832 nan 8.270 nan 0.000 0.445 38 Q N 3.464 123.204 119.800 -0.099 0.000 2.275 38 Q HA 0.342 4.682 4.340 -0.000 0.000 0.266 38 Q C -1.454 174.524 176.000 -0.037 0.000 1.002 38 Q CA -0.490 55.318 55.803 0.009 0.000 0.761 38 Q CB 1.661 30.502 28.738 0.171 0.000 1.255 38 Q HN 0.539 nan 8.270 nan 0.000 0.446 39 K N 3.139 123.531 120.400 -0.013 0.000 2.098 39 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 39 K C -2.429 174.188 176.600 0.028 0.000 0.999 39 K CA -1.842 54.452 56.287 0.011 0.000 0.924 39 K CB 0.711 33.225 32.500 0.025 0.000 1.028 39 K HN 0.397 nan 8.250 nan 0.000 0.466 40 P HA 0.035 nan 4.420 nan 0.000 0.271 40 P C 0.315 177.631 177.300 0.027 0.000 1.220 40 P CA 0.378 63.501 63.100 0.038 0.000 0.768 40 P CB 0.597 32.323 31.700 0.043 0.000 0.848 41 G N 1.124 109.937 108.800 0.021 0.000 2.162 41 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 41 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 41 G C 0.268 175.171 174.900 0.006 0.000 0.976 41 G CA 0.066 45.173 45.100 0.012 0.000 0.655 41 G HN 0.518 nan 8.290 nan 0.000 0.533 42 K N -0.299 120.105 120.400 0.006 0.000 2.312 42 K HA 0.869 5.189 4.320 -0.000 0.000 0.236 42 K C 0.386 176.978 176.600 -0.013 0.000 1.079 42 K CA -0.060 56.227 56.287 0.001 0.000 0.900 42 K CB 1.387 33.892 32.500 0.009 0.000 1.297 42 K HN 0.617 nan 8.250 nan 0.000 0.498 43 A N 1.385 124.195 122.820 -0.018 0.000 2.279 43 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 43 A C -2.329 175.241 177.584 -0.024 0.000 1.108 43 A CA -1.384 50.630 52.037 -0.038 0.000 0.830 43 A CB -0.123 18.855 19.000 -0.038 0.000 1.106 43 A HN 0.303 nan 8.150 nan 0.000 0.493 44 P HA 0.391 nan 4.420 nan 0.000 0.272 44 P C -0.819 176.513 177.300 0.053 0.000 1.230 44 P CA -0.084 63.018 63.100 0.004 0.000 0.788 44 P CB 0.454 32.089 31.700 -0.108 0.000 0.949 45 K N 0.991 121.467 120.400 0.127 0.000 2.371 45 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 45 K C -1.073 175.647 176.600 0.200 0.000 0.934 45 K CA -0.825 55.530 56.287 0.112 0.000 0.798 45 K CB 1.121 33.652 32.500 0.051 0.000 1.204 45 K HN 0.258 nan 8.250 nan 0.000 0.427 46 L N 4.729 126.006 121.223 0.090 0.000 2.331 46 L HA 0.304 4.644 4.340 -0.000 0.000 0.278 46 L C -0.463 176.367 176.870 -0.066 0.000 1.106 46 L CA 0.503 55.306 54.840 -0.062 0.000 0.824 46 L CB 0.257 42.141 42.059 -0.293 0.000 1.142 46 L HN 0.813 nan 8.230 nan 0.000 0.443 47 L N 4.502 125.689 121.223 -0.060 0.000 2.541 47 L HA 0.340 4.680 4.340 -0.000 0.000 0.187 47 L C -0.090 176.858 176.870 0.130 0.000 1.098 47 L CA -0.069 54.778 54.840 0.012 0.000 0.846 47 L CB 0.246 42.281 42.059 -0.040 0.000 1.151 47 L HN 0.445 nan 8.230 nan 0.000 0.492 48 I N 0.005 120.665 120.570 0.149 0.000 2.569 48 I HA 0.301 4.471 4.170 -0.000 0.000 0.296 48 I C -0.862 175.400 176.117 0.241 0.000 1.028 48 I CA -0.626 60.804 61.300 0.216 0.000 1.082 48 I CB 1.583 39.742 38.000 0.266 0.000 1.264 48 I HN 0.047 nan 8.210 nan 0.000 0.429 49 Y N 1.257 121.648 120.300 0.151 0.000 2.602 49 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 49 Y C 0.780 176.812 175.900 0.220 0.000 1.029 49 Y CA -1.845 56.348 58.100 0.155 0.000 1.080 49 Y CB 1.068 39.587 38.460 0.098 0.000 1.284 49 Y HN 0.572 nan 8.280 nan 0.000 0.485 50 S N 0.639 116.532 115.700 0.321 0.000 3.521 50 S HA -0.136 4.334 4.470 -0.000 0.000 0.362 50 S C 1.036 175.574 174.600 -0.104 0.000 1.044 50 S CA 1.774 60.058 58.200 0.140 0.000 1.091 50 S CB -1.753 61.562 63.200 0.191 0.000 0.908 50 S HN 2.183 nan 8.310 nan 0.000 0.473 51 A N -1.539 121.269 122.820 -0.020 0.000 4.219 51 A HA -0.332 3.988 4.320 -0.000 0.000 0.252 51 A C 1.759 179.352 177.584 0.016 0.000 0.737 51 A CA 2.489 54.551 52.037 0.042 0.000 1.245 51 A CB -2.354 16.712 19.000 0.111 0.000 1.105 51 A HN 2.029 nan 8.150 nan 0.000 0.713 52 S N -2.865 112.690 115.700 -0.242 0.000 2.653 52 S HA 0.385 4.855 4.470 -0.000 0.000 0.259 52 S C 0.326 174.762 174.600 -0.274 0.000 1.076 52 S CA 0.404 58.426 58.200 -0.296 0.000 1.051 52 S CB 0.050 63.003 63.200 -0.412 0.000 0.994 52 S HN 0.786 nan 8.310 nan 0.000 0.552 53 Y N 2.586 122.730 120.300 -0.259 0.000 2.393 53 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 53 Y C 0.797 176.529 175.900 -0.281 0.000 1.029 53 Y CA -1.007 56.850 58.100 -0.405 0.000 1.239 53 Y CB 0.605 38.565 38.460 -0.833 0.000 1.170 53 Y HN 0.113 nan 8.280 nan 0.000 0.515 54 R N 2.602 123.183 120.500 0.136 0.000 2.491 54 R HA 0.067 4.407 4.340 -0.000 0.000 0.283 54 R C -0.792 175.724 176.300 0.360 0.000 1.072 54 R CA -0.318 55.907 56.100 0.207 0.000 1.048 54 R CB 0.333 30.730 30.300 0.162 0.000 0.983 54 R HN 0.652 nan 8.270 nan 0.000 0.450 55 Y N 2.235 122.698 120.300 0.273 0.000 2.314 55 Y HA 0.056 4.606 4.550 -0.000 0.000 0.334 55 Y C 0.108 176.092 175.900 0.140 0.000 1.266 55 Y CA 0.080 58.333 58.100 0.255 0.000 1.391 55 Y CB 0.841 39.391 38.460 0.150 0.000 1.306 55 Y HN 0.613 nan 8.280 nan 0.000 0.558 56 T N 4.321 118.377 114.554 -0.830 0.000 2.819 56 T HA 0.209 4.559 4.350 -0.000 0.000 0.282 56 T C 1.081 175.651 174.700 -0.216 0.000 1.013 56 T CA 1.710 63.502 62.100 -0.514 0.000 1.159 56 T CB -0.587 67.891 68.868 -0.651 0.000 1.007 56 T HN 1.196 nan 8.240 nan 0.000 0.514 57 G N 2.346 111.103 108.800 -0.073 0.000 2.189 57 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 57 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 57 G C 0.364 175.304 174.900 0.066 0.000 0.975 57 G CA 0.134 45.237 45.100 0.005 0.000 0.644 57 G HN 0.850 nan 8.290 nan 0.000 0.537 58 V N 2.417 122.389 119.914 0.097 0.000 2.599 58 V HA 0.274 4.394 4.120 -0.000 0.000 0.300 58 V C -0.919 175.279 176.094 0.173 0.000 1.034 58 V CA -0.608 61.770 62.300 0.130 0.000 1.115 58 V CB 0.598 32.498 31.823 0.129 0.000 0.934 58 V HN 0.213 nan 8.190 nan 0.000 0.485 59 P HA 0.057 nan 4.420 nan 0.000 0.267 59 P C 0.858 178.303 177.300 0.243 0.000 1.200 59 P CA 0.100 63.343 63.100 0.239 0.000 0.772 59 P CB 0.453 32.329 31.700 0.294 0.000 0.855 60 S N 2.914 118.684 115.700 0.117 0.000 2.474 60 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 60 S C 1.536 176.149 174.600 0.020 0.000 0.997 60 S CA 0.572 58.816 58.200 0.073 0.000 0.949 60 S CB -0.730 62.490 63.200 0.034 0.000 0.766 60 S HN 0.557 nan 8.310 nan 0.000 0.517 61 R N 0.201 120.666 120.500 -0.058 0.000 2.241 61 R HA 0.054 4.394 4.340 -0.000 0.000 0.224 61 R C -0.388 175.698 176.300 -0.357 0.000 1.101 61 R CA 0.548 56.503 56.100 -0.242 0.000 0.995 61 R CB -0.742 29.336 30.300 -0.370 0.000 0.870 61 R HN 0.414 nan 8.270 nan 0.000 0.463 62 F N 2.377 122.298 119.950 -0.049 0.000 2.424 62 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 62 F C 0.164 175.913 175.800 -0.085 0.000 1.110 62 F CA -0.504 57.449 58.000 -0.079 0.000 1.161 62 F CB 1.434 40.415 39.000 -0.032 0.000 1.115 62 F HN 0.012 nan 8.300 nan 0.000 0.507 63 S N 1.459 117.161 115.700 0.003 0.000 2.561 63 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 63 S C -0.260 174.273 174.600 -0.112 0.000 1.110 63 S CA -0.984 57.192 58.200 -0.039 0.000 1.034 63 S CB 1.504 64.667 63.200 -0.062 0.000 1.010 63 S HN 0.855 nan 8.310 nan 0.000 0.482 64 G N 1.022 109.775 108.800 -0.079 0.000 2.319 64 G HA2 0.521 4.481 3.960 -0.000 0.000 0.308 64 G HA3 0.521 4.481 3.960 -0.000 0.000 0.308 64 G C -0.299 174.588 174.900 -0.022 0.000 1.117 64 G CA -0.476 44.576 45.100 -0.081 0.000 0.903 64 G HN 0.803 nan 8.290 nan 0.000 0.436 65 S N 1.311 117.020 115.700 0.016 0.000 2.726 65 S HA 0.954 5.424 4.470 -0.000 0.000 0.308 65 S C 0.194 174.885 174.600 0.151 0.000 1.115 65 S CA 0.498 58.718 58.200 0.034 0.000 0.965 65 S CB 1.519 64.711 63.200 -0.013 0.000 1.145 65 S HN 2.327 nan 8.310 nan 0.000 0.532 66 G N 0.368 109.203 108.800 0.058 0.000 2.459 66 G HA2 0.368 4.328 3.960 -0.000 0.000 0.685 66 G HA3 0.368 4.328 3.960 -0.000 0.000 0.685 66 G C -0.619 174.246 174.900 -0.059 0.000 1.303 66 G CA -0.094 44.978 45.100 -0.046 0.000 0.907 66 G HN 1.779 nan 8.290 nan 0.000 0.632 67 S N 0.016 115.442 115.700 -0.456 0.000 2.581 67 S HA 0.744 5.214 4.470 -0.000 0.000 0.306 67 S C 0.755 175.126 174.600 -0.381 0.000 1.080 67 S CA 1.273 59.356 58.200 -0.194 0.000 0.925 67 S CB 0.676 63.821 63.200 -0.093 0.000 1.128 67 S HN 3.132 nan 8.310 nan 0.000 0.451 68 G N 3.677 112.369 108.800 -0.181 0.000 3.146 68 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 68 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 68 G C 0.823 175.682 174.900 -0.070 0.000 1.853 68 G CA 0.960 45.971 45.100 -0.147 0.000 1.465 68 G HN 1.994 nan 8.290 nan 0.000 0.537 69 T N -1.896 112.511 114.554 -0.244 0.000 3.010 69 T HA 0.409 4.759 4.350 -0.000 0.000 0.252 69 T C 0.035 174.642 174.700 -0.156 0.000 0.963 69 T CA 1.155 63.228 62.100 -0.044 0.000 0.952 69 T CB 0.707 69.561 68.868 -0.024 0.000 1.182 69 T HN 0.416 nan 8.240 nan 0.000 0.495 70 D N 1.146 121.260 120.400 -0.478 0.000 2.232 70 D HA 0.655 5.295 4.640 -0.000 0.000 0.242 70 D C -1.173 174.721 176.300 -0.677 0.000 1.093 70 D CA -0.183 53.610 54.000 -0.345 0.000 0.845 70 D CB 0.917 41.602 40.800 -0.192 0.000 1.124 70 D HN 0.274 nan 8.370 nan 0.000 0.467 71 F N 0.138 120.144 119.950 0.094 0.000 2.613 71 F HA 0.626 5.153 4.527 -0.000 0.000 0.314 71 F C 0.017 175.987 175.800 0.283 0.000 1.075 71 F CA -0.796 57.312 58.000 0.181 0.000 0.945 71 F CB 2.323 41.452 39.000 0.214 0.000 1.310 71 F HN 0.008 nan 8.300 nan 0.000 0.467 72 T N 2.074 116.879 114.554 0.418 0.000 2.971 72 T HA 0.560 4.910 4.350 -0.000 0.000 0.304 72 T C -1.618 172.948 174.700 -0.224 0.000 1.038 72 T CA -0.508 61.673 62.100 0.134 0.000 1.007 72 T CB 1.931 70.812 68.868 0.021 0.000 1.055 72 T HN 0.513 nan 8.240 nan 0.000 0.451 73 L N 2.646 123.445 121.223 -0.707 0.000 2.317 73 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 73 L C -0.658 175.909 176.870 -0.506 0.000 1.024 73 L CA 0.157 54.418 54.840 -0.965 0.000 0.810 73 L CB 1.621 42.616 42.059 -1.774 0.000 1.240 73 L HN 0.809 nan 8.230 nan 0.000 0.427 74 T N 6.190 120.526 114.554 -0.362 0.000 2.906 74 T HA 0.506 4.856 4.350 -0.000 0.000 0.302 74 T C -0.212 174.319 174.700 -0.281 0.000 1.002 74 T CA -0.124 61.815 62.100 -0.268 0.000 0.988 74 T CB 0.551 69.303 68.868 -0.194 0.000 0.972 74 T HN 0.429 nan 8.240 nan 0.000 0.447 75 I N 3.283 123.650 120.570 -0.339 0.000 2.281 75 I HA 0.143 4.313 4.170 -0.000 0.000 0.293 75 I C 1.850 177.765 176.117 -0.337 0.000 1.085 75 I CA -0.504 60.519 61.300 -0.461 0.000 1.257 75 I CB 1.031 38.719 38.000 -0.519 0.000 1.430 75 I HN 0.763 nan 8.210 nan 0.000 0.489 76 S N 3.347 118.866 115.700 -0.302 0.000 2.383 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 76 S C 0.949 175.443 174.600 -0.178 0.000 1.030 76 S CA 0.923 59.001 58.200 -0.202 0.000 1.002 76 S CB 0.003 63.102 63.200 -0.167 0.000 0.829 76 S HN 0.636 nan 8.310 nan 0.000 0.467 77 S N 0.260 115.833 115.700 -0.211 0.000 2.680 77 S HA 0.482 4.952 4.470 -0.000 0.000 0.262 77 S C -0.919 173.556 174.600 -0.209 0.000 1.138 77 S CA -0.875 57.224 58.200 -0.168 0.000 1.072 77 S CB 0.543 63.670 63.200 -0.122 0.000 1.097 77 S HN 0.359 nan 8.310 nan 0.000 0.468 78 L N 3.718 124.814 121.223 -0.212 0.000 2.559 78 L HA 0.378 4.718 4.340 -0.000 0.000 0.282 78 L C 0.271 177.024 176.870 -0.194 0.000 1.232 78 L CA 1.266 55.950 54.840 -0.260 0.000 0.885 78 L CB 0.538 42.415 42.059 -0.303 0.000 1.131 78 L HN 0.772 nan 8.230 nan 0.000 0.498 79 Q N 5.199 124.885 119.800 -0.189 0.000 2.306 79 Q HA 0.416 4.756 4.340 -0.000 0.000 0.265 79 Q C -1.801 174.167 176.000 -0.053 0.000 1.022 79 Q CA -1.906 53.848 55.803 -0.081 0.000 0.853 79 Q CB 1.724 30.443 28.738 -0.033 0.000 1.327 79 Q HN 0.283 nan 8.270 nan 0.000 0.449 80 P HA -0.253 nan 4.420 nan 0.000 0.216 80 P C 0.465 177.894 177.300 0.216 0.000 1.154 80 P CA 1.689 64.910 63.100 0.202 0.000 0.865 80 P CB 0.239 32.029 31.700 0.150 0.000 0.789 81 E N -0.440 119.839 120.200 0.133 0.000 2.265 81 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 81 E C 0.836 177.530 176.600 0.155 0.000 0.996 81 E CA 1.228 57.714 56.400 0.143 0.000 0.832 81 E CB -0.898 28.875 29.700 0.122 0.000 0.756 81 E HN 0.235 nan 8.360 nan 0.000 0.491 82 D N 0.569 121.025 120.400 0.093 0.000 2.348 82 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 82 D C -0.180 176.191 176.300 0.119 0.000 0.970 82 D CA 0.372 54.456 54.000 0.141 0.000 0.889 82 D CB -0.393 40.430 40.800 0.039 0.000 0.912 82 D HN 0.190 nan 8.370 nan 0.000 0.524 83 F N 1.056 121.111 119.950 0.175 0.000 2.502 83 F HA 0.282 4.809 4.527 -0.000 0.000 0.361 83 F C 1.018 176.886 175.800 0.113 0.000 1.157 83 F CA -0.170 57.921 58.000 0.152 0.000 1.096 83 F CB 0.178 39.236 39.000 0.096 0.000 1.141 83 F HN -0.137 nan 8.300 nan 0.000 0.579 84 A N 1.889 124.872 122.820 0.273 0.000 2.457 84 A HA 0.676 4.996 4.320 -0.000 0.000 0.305 84 A C -0.778 176.793 177.584 -0.022 0.000 1.110 84 A CA -0.951 51.122 52.037 0.060 0.000 0.616 84 A CB 0.541 19.482 19.000 -0.097 0.000 1.371 84 A HN 0.257 nan 8.150 nan 0.000 0.525 85 T N 0.633 115.086 114.554 -0.167 0.000 2.875 85 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 85 T C -1.371 173.076 174.700 -0.421 0.000 0.995 85 T CA 0.351 62.340 62.100 -0.185 0.000 1.060 85 T CB 0.413 69.171 68.868 -0.182 0.000 0.967 85 T HN 0.358 nan 8.240 nan 0.000 0.476 86 Y N 1.142 121.377 120.300 -0.109 0.000 2.331 86 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 86 Y C -0.723 175.193 175.900 0.027 0.000 0.960 86 Y CA -1.088 57.052 58.100 0.066 0.000 1.130 86 Y CB 1.125 39.699 38.460 0.190 0.000 1.164 86 Y HN 0.583 nan 8.280 nan 0.000 0.458 87 Y N 2.343 122.926 120.300 0.471 0.000 2.341 87 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 87 Y C 0.422 176.515 175.900 0.320 0.000 1.014 87 Y CA -1.316 57.018 58.100 0.390 0.000 1.111 87 Y CB 1.149 39.839 38.460 0.383 0.000 1.194 87 Y HN 0.734 nan 8.280 nan 0.000 0.462 88 c N 2.822 121.476 118.600 0.089 0.000 2.365 88 c HA 0.815 5.385 4.570 -0.000 0.000 0.349 88 c C -0.595 173.351 174.090 -0.240 0.000 1.191 88 c CA -0.585 55.418 56.329 -0.542 0.000 2.114 88 c CB 1.267 42.978 42.510 -1.331 0.000 2.367 88 c HN 0.893 nan 8.230 nan 0.000 0.530 89 Q N 1.588 121.147 119.800 -0.402 0.000 2.309 89 Q HA 0.459 4.799 4.340 -0.000 0.000 0.273 89 Q C -1.596 174.178 176.000 -0.377 0.000 1.040 89 Q CA -0.092 55.440 55.803 -0.451 0.000 0.834 89 Q CB 2.220 30.508 28.738 -0.750 0.000 1.345 89 Q HN 0.959 nan 8.270 nan 0.000 0.414 90 Q N 2.127 121.741 119.800 -0.311 0.000 2.271 90 Q HA 0.334 4.674 4.340 -0.000 0.000 0.258 90 Q C -0.933 175.018 176.000 -0.081 0.000 0.936 90 Q CA -0.271 55.364 55.803 -0.281 0.000 0.909 90 Q CB 0.682 29.285 28.738 -0.225 0.000 1.253 90 Q HN 0.694 nan 8.270 nan 0.000 0.440 91 Y N 0.342 120.634 120.300 -0.013 0.000 2.682 91 Y HA 0.336 4.886 4.550 -0.000 0.000 0.251 91 Y C 0.316 176.339 175.900 0.205 0.000 1.172 91 Y CA -1.040 57.102 58.100 0.069 0.000 1.186 91 Y CB -0.250 38.139 38.460 -0.118 0.000 1.216 91 Y HN 0.714 nan 8.280 nan 0.000 0.540 92 Y N 1.297 121.516 120.300 -0.134 0.000 2.220 92 Y HA 0.226 4.776 4.550 -0.000 0.000 0.291 92 Y C 0.252 176.229 175.900 0.129 0.000 1.129 92 Y CA 0.741 58.809 58.100 -0.054 0.000 1.161 92 Y CB 0.486 38.864 38.460 -0.137 0.000 0.997 92 Y HN 0.071 nan 8.280 nan 0.000 0.522 93 I N -0.005 120.641 120.570 0.128 0.000 2.533 93 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 93 I C -1.007 175.064 176.117 -0.077 0.000 1.056 93 I CA -1.568 59.739 61.300 0.011 0.000 1.057 93 I CB 1.013 39.021 38.000 0.015 0.000 1.240 93 I HN 0.016 nan 8.210 nan 0.000 0.423 94 Y N 8.721 128.826 120.300 -0.325 0.000 2.511 94 Y HA 0.343 4.893 4.550 -0.000 0.000 0.332 94 Y C -2.013 173.664 175.900 -0.372 0.000 1.177 94 Y CA -0.795 56.890 58.100 -0.692 0.000 1.422 94 Y CB 0.464 38.642 38.460 -0.470 0.000 1.271 94 Y HN 0.365 nan 8.280 nan 0.000 0.550 95 P HA 0.197 nan 4.420 nan 0.000 0.288 95 P C -1.803 175.049 177.300 -0.746 0.000 1.267 95 P CA -0.326 61.932 63.100 -1.403 0.000 0.815 95 P CB 0.417 31.431 31.700 -1.144 0.000 0.989 96 Y N 0.315 120.530 120.300 -0.141 0.000 2.496 96 Y HA 0.338 4.888 4.550 -0.000 0.000 0.334 96 Y C 1.424 177.287 175.900 -0.062 0.000 1.080 96 Y CA -0.168 57.895 58.100 -0.062 0.000 1.355 96 Y CB -0.248 38.218 38.460 0.010 0.000 1.193 96 Y HN 0.272 nan 8.280 nan 0.000 0.523 97 T N 0.300 114.857 114.554 0.006 0.000 2.885 97 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 97 T C -0.884 173.788 174.700 -0.047 0.000 1.019 97 T CA -0.936 61.179 62.100 0.025 0.000 1.010 97 T CB 1.209 70.072 68.868 -0.009 0.000 1.022 97 T HN 0.280 nan 8.240 nan 0.000 0.466 98 F N 0.713 120.656 119.950 -0.010 0.000 2.450 98 F HA 0.641 5.168 4.527 -0.000 0.000 0.332 98 F C 1.326 177.144 175.800 0.030 0.000 1.093 98 F CA -0.444 57.556 58.000 0.001 0.000 1.003 98 F CB 1.420 40.380 39.000 -0.066 0.000 1.151 98 F HN 0.998 nan 8.300 nan 0.000 0.474 99 G N 1.147 110.077 108.800 0.217 0.000 2.716 99 G HA2 0.133 4.093 3.960 -0.000 0.000 0.251 99 G HA3 0.133 4.093 3.960 -0.000 0.000 0.251 99 G C 0.504 175.585 174.900 0.301 0.000 1.224 99 G CA -0.411 44.803 45.100 0.190 0.000 0.891 99 G HN 0.677 nan 8.290 nan 0.000 0.561 100 Q N 0.024 119.957 119.800 0.222 0.000 2.403 100 Q HA 0.254 4.594 4.340 -0.000 0.000 0.203 100 Q C 0.821 176.956 176.000 0.225 0.000 0.932 100 Q CA 0.848 56.787 55.803 0.226 0.000 0.945 100 Q CB -0.384 28.437 28.738 0.139 0.000 1.045 100 Q HN 1.829 nan 8.270 nan 0.000 0.511 101 G N 0.420 109.319 108.800 0.166 0.000 2.716 101 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 101 G C -0.927 173.957 174.900 -0.028 0.000 1.337 101 G CA -0.168 44.839 45.100 -0.154 0.000 0.829 101 G HN 0.230 nan 8.290 nan 0.000 0.599 102 T N 2.101 116.654 114.554 -0.001 0.000 2.840 102 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 102 T C 0.174 174.948 174.700 0.123 0.000 0.991 102 T CA -0.597 61.562 62.100 0.099 0.000 0.964 102 T CB 1.457 70.428 68.868 0.171 0.000 0.954 102 T HN 0.661 nan 8.240 nan 0.000 0.438 103 K N 3.805 124.270 120.400 0.108 0.000 2.267 103 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 103 K C -0.577 176.146 176.600 0.205 0.000 1.078 103 K CA -0.431 55.939 56.287 0.138 0.000 0.903 103 K CB 0.535 33.099 32.500 0.107 0.000 1.111 103 K HN 0.338 nan 8.250 nan 0.000 0.475 104 V N 4.537 124.624 119.914 0.289 0.000 2.432 104 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 104 V C 0.099 176.464 176.094 0.451 0.000 1.046 104 V CA -0.206 62.290 62.300 0.327 0.000 0.945 104 V CB 1.181 33.190 31.823 0.310 0.000 0.992 104 V HN 0.719 nan 8.190 nan 0.000 0.471 105 E N 3.390 123.846 120.200 0.428 0.000 2.266 105 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 105 E C -0.692 176.038 176.600 0.217 0.000 0.879 105 E CA -0.970 55.623 56.400 0.322 0.000 0.762 105 E CB 2.432 32.291 29.700 0.264 0.000 1.199 105 E HN 0.672 nan 8.360 nan 0.000 0.422 106 I N 2.851 123.209 120.570 -0.354 0.000 2.598 106 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 106 I C 0.181 176.179 176.117 -0.198 0.000 1.140 106 I CA 0.215 61.123 61.300 -0.653 0.000 1.420 106 I CB 0.219 37.557 38.000 -1.102 0.000 1.387 106 I HN 0.207 nan 8.210 nan 0.000 0.553 107 K N 8.427 128.775 120.400 -0.087 0.000 2.130 107 K HA 0.567 4.887 4.320 -0.000 0.000 0.268 107 K C -0.664 175.754 176.600 -0.303 0.000 0.983 107 K CA -0.651 55.587 56.287 -0.083 0.000 0.893 107 K CB 1.097 33.649 32.500 0.087 0.000 1.066 107 K HN 0.895 nan 8.250 nan 0.000 0.450 108 R N 0.137 120.249 120.500 -0.647 0.000 2.909 108 R HA 0.373 4.713 4.340 -0.000 0.000 0.262 108 R C -1.156 174.895 176.300 -0.415 0.000 1.095 108 R CA -0.927 54.839 56.100 -0.557 0.000 0.965 108 R CB 0.355 30.287 30.300 -0.612 0.000 1.300 108 R HN 0.395 nan 8.270 nan 0.000 0.442 109 T N 1.166 115.598 114.554 -0.203 0.000 2.913 109 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 109 T C 0.370 175.144 174.700 0.123 0.000 1.029 109 T CA -0.621 61.472 62.100 -0.013 0.000 1.104 109 T CB 0.924 69.788 68.868 -0.006 0.000 0.964 109 T HN 0.454 nan 8.240 nan 0.000 0.532 110 V N 0.608 120.655 119.914 0.222 0.000 2.583 110 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 110 V C 0.543 176.772 176.094 0.226 0.000 1.033 110 V CA -0.771 61.693 62.300 0.274 0.000 1.194 110 V CB -1.541 30.364 31.823 0.136 0.000 0.879 110 V HN 1.068 nan 8.190 nan 0.000 0.482 111 A N 4.459 127.470 122.820 0.320 0.000 2.331 111 A HA 0.870 5.190 4.320 -0.000 0.000 0.320 111 A C 0.300 178.076 177.584 0.320 0.000 1.138 111 A CA -0.244 51.948 52.037 0.257 0.000 0.790 111 A CB 1.282 20.416 19.000 0.224 0.000 1.206 111 A HN 1.805 nan 8.150 nan 0.000 0.470 112 A N 4.361 127.307 122.820 0.210 0.000 2.450 112 A HA 0.637 4.957 4.320 -0.000 0.000 0.255 112 A C -2.205 175.456 177.584 0.128 0.000 1.096 112 A CA -1.192 50.950 52.037 0.176 0.000 0.778 112 A CB -0.378 18.674 19.000 0.087 0.000 1.031 112 A HN 0.614 nan 8.150 nan 0.000 0.494 113 P HA 0.207 nan 4.420 nan 0.000 0.274 113 P C -0.469 176.759 177.300 -0.121 0.000 1.231 113 P CA -0.252 62.820 63.100 -0.047 0.000 0.790 113 P CB 1.041 32.512 31.700 -0.382 0.000 0.951 114 S N 0.735 116.340 115.700 -0.159 0.000 2.891 114 S HA 0.216 4.686 4.470 -0.000 0.000 0.186 114 S C 0.391 174.580 174.600 -0.684 0.000 1.401 114 S CA -0.719 57.259 58.200 -0.370 0.000 1.035 114 S CB -0.857 62.153 63.200 -0.316 0.000 1.293 114 S HN 0.356 nan 8.310 nan 0.000 0.493 115 V N 0.939 120.562 119.914 -0.484 0.000 2.726 115 V HA 0.164 4.284 4.120 -0.000 0.000 0.304 115 V C -0.298 175.468 176.094 -0.546 0.000 1.115 115 V CA 0.378 62.434 62.300 -0.406 0.000 1.264 115 V CB -0.900 30.762 31.823 -0.268 0.000 0.867 115 V HN 0.417 nan 8.190 nan 0.000 0.498 116 F N 3.973 123.870 119.950 -0.089 0.000 2.626 116 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 116 F C -0.325 175.351 175.800 -0.206 0.000 1.088 116 F CA -1.554 56.343 58.000 -0.172 0.000 0.949 116 F CB 1.977 40.854 39.000 -0.205 0.000 1.322 116 F HN 0.584 nan 8.300 nan 0.000 0.461 117 I N 1.714 122.225 120.570 -0.099 0.000 2.619 117 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 117 I C -1.985 173.933 176.117 -0.332 0.000 1.100 117 I CA -0.937 60.339 61.300 -0.040 0.000 1.043 117 I CB 1.378 39.493 38.000 0.191 0.000 1.239 117 I HN 0.318 nan 8.210 nan 0.000 0.420 118 F N 8.429 128.485 119.950 0.177 0.000 2.460 118 F HA 0.596 5.123 4.527 -0.000 0.000 0.341 118 F C -2.148 173.602 175.800 -0.083 0.000 1.130 118 F CA -1.936 56.070 58.000 0.010 0.000 0.962 118 F CB 1.375 40.388 39.000 0.022 0.000 1.171 118 F HN 0.285 nan 8.300 nan 0.000 0.436 119 P HA 0.185 nan 4.420 nan 0.000 0.272 119 P C -2.643 174.553 177.300 -0.174 0.000 1.240 119 P CA -1.247 61.533 63.100 -0.533 0.000 0.791 119 P CB 0.114 31.254 31.700 -0.933 0.000 0.978 120 P HA 0.111 nan 4.420 nan 0.000 0.272 120 P C 0.126 177.333 177.300 -0.155 0.000 1.230 120 P CA -0.060 62.919 63.100 -0.203 0.000 0.788 120 P CB 0.287 31.740 31.700 -0.412 0.000 0.949 121 S N 0.128 115.750 115.700 -0.129 0.000 2.632 121 S HA 0.125 4.595 4.470 -0.000 0.000 0.271 121 S C 0.855 175.403 174.600 -0.087 0.000 1.260 121 S CA -0.265 57.879 58.200 -0.094 0.000 1.010 121 S CB 0.183 63.334 63.200 -0.083 0.000 0.965 121 S HN 0.269 nan 8.310 nan 0.000 0.534 122 D N 1.689 122.054 120.400 -0.057 0.000 2.178 122 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 122 D C 1.768 178.043 176.300 -0.042 0.000 0.974 122 D CA 1.357 55.333 54.000 -0.039 0.000 0.841 122 D CB -0.027 40.760 40.800 -0.022 0.000 0.953 122 D HN 0.685 nan 8.370 nan 0.000 0.478 123 E N 0.268 120.440 120.200 -0.046 0.000 2.038 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 123 E C 1.966 178.536 176.600 -0.051 0.000 1.000 123 E CA 0.902 57.277 56.400 -0.043 0.000 0.803 123 E CB -0.100 29.574 29.700 -0.042 0.000 0.750 123 E HN 0.243 nan 8.360 nan 0.000 0.448 124 Q N 0.257 120.016 119.800 -0.068 0.000 2.234 124 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 124 Q C 2.090 178.037 176.000 -0.089 0.000 0.980 124 Q CA 0.942 56.697 55.803 -0.081 0.000 0.869 124 Q CB -0.028 28.648 28.738 -0.104 0.000 0.912 124 Q HN 0.338 nan 8.270 nan 0.000 0.436 125 L N -0.011 121.156 121.223 -0.092 0.000 2.291 125 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 125 L C 1.890 178.736 176.870 -0.040 0.000 1.120 125 L CA 0.982 55.770 54.840 -0.087 0.000 0.799 125 L CB 0.024 42.041 42.059 -0.070 0.000 0.925 125 L HN 0.026 nan 8.230 nan 0.000 0.446 126 K N -1.236 119.145 120.400 -0.031 0.000 2.444 126 K HA 0.090 4.410 4.320 -0.000 0.000 0.193 126 K C 1.294 177.884 176.600 -0.018 0.000 1.024 126 K CA 0.086 56.363 56.287 -0.016 0.000 1.077 126 K CB 0.381 32.873 32.500 -0.014 0.000 0.833 126 K HN 0.029 nan 8.250 nan 0.000 0.517 127 S N -0.387 115.297 115.700 -0.027 0.000 2.568 127 S HA 0.177 4.647 4.470 -0.000 0.000 0.232 127 S C 0.988 175.576 174.600 -0.021 0.000 0.975 127 S CA 0.307 58.493 58.200 -0.024 0.000 0.949 127 S CB 1.038 64.220 63.200 -0.029 0.000 0.829 127 S HN 0.567 nan 8.310 nan 0.000 0.479 128 G N 1.815 110.604 108.800 -0.018 0.000 2.234 128 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 128 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 128 G C 0.229 175.120 174.900 -0.015 0.000 0.997 128 G CA 0.222 45.316 45.100 -0.010 0.000 0.623 128 G HN 0.720 nan 8.290 nan 0.000 0.514 129 T N -1.498 113.033 114.554 -0.037 0.000 2.893 129 T HA 0.872 5.222 4.350 -0.000 0.000 0.293 129 T C -0.425 174.212 174.700 -0.106 0.000 1.027 129 T CA 0.294 62.363 62.100 -0.052 0.000 0.988 129 T CB 2.385 71.227 68.868 -0.042 0.000 1.043 129 T HN 1.767 nan 8.240 nan 0.000 0.461 130 A N 1.813 124.543 122.820 -0.149 0.000 2.355 130 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 130 A C -0.178 177.274 177.584 -0.219 0.000 1.094 130 A CA -0.846 51.018 52.037 -0.288 0.000 0.764 130 A CB 1.366 19.984 19.000 -0.637 0.000 1.230 130 A HN 0.803 nan 8.150 nan 0.000 0.448 131 S N 0.524 116.105 115.700 -0.198 0.000 2.472 131 S HA 0.617 5.087 4.470 -0.000 0.000 0.303 131 S C -0.458 174.097 174.600 -0.075 0.000 1.099 131 S CA -0.565 57.563 58.200 -0.119 0.000 1.077 131 S CB 1.533 64.687 63.200 -0.077 0.000 1.031 131 S HN 0.773 nan 8.310 nan 0.000 0.487 132 V N 2.508 122.394 119.914 -0.048 0.000 2.350 132 V HA 0.466 4.586 4.120 -0.000 0.000 0.285 132 V C -0.438 175.802 176.094 0.245 0.000 1.014 132 V CA -0.805 61.556 62.300 0.102 0.000 0.831 132 V CB 1.046 32.887 31.823 0.031 0.000 1.000 132 V HN 0.650 nan 8.190 nan 0.000 0.433 133 V N 3.851 124.005 119.914 0.400 0.000 2.370 133 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 133 V C 0.076 176.534 176.094 0.607 0.000 1.029 133 V CA -0.353 62.227 62.300 0.465 0.000 0.870 133 V CB 1.574 33.591 31.823 0.322 0.000 0.984 133 V HN 1.030 nan 8.190 nan 0.000 0.451 134 c N 7.360 126.288 118.600 0.547 0.000 2.281 134 c HA 0.693 5.263 4.570 -0.000 0.000 0.323 134 c C -0.301 173.932 174.090 0.238 0.000 1.270 134 c CA -0.659 55.853 56.329 0.306 0.000 1.559 134 c CB 0.147 42.651 42.510 -0.011 0.000 2.239 134 c HN 0.828 nan 8.230 nan 0.000 0.488 135 L N 7.092 128.466 121.223 0.252 0.000 2.262 135 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 135 L C -0.739 176.206 176.870 0.124 0.000 1.035 135 L CA -0.008 54.991 54.840 0.265 0.000 0.820 135 L CB 0.891 43.220 42.059 0.451 0.000 1.204 135 L HN 0.606 nan 8.230 nan 0.000 0.424 136 L N 5.449 126.722 121.223 0.084 0.000 2.315 136 L HA 0.388 4.728 4.340 -0.000 0.000 0.278 136 L C -0.148 176.839 176.870 0.196 0.000 1.088 136 L CA 0.090 54.926 54.840 -0.008 0.000 0.899 136 L CB 0.224 42.163 42.059 -0.201 0.000 1.277 136 L HN 0.655 nan 8.230 nan 0.000 0.431 137 N N 2.637 121.429 118.700 0.154 0.000 2.426 137 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 137 N C -0.576 175.074 175.510 0.232 0.000 1.019 137 N CA -0.180 53.000 53.050 0.216 0.000 0.941 137 N CB 0.438 39.052 38.487 0.212 0.000 1.123 137 N HN 0.348 nan 8.380 nan 0.000 0.486 138 N N 1.930 120.766 118.700 0.226 0.000 2.525 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.283 138 N C -1.732 173.913 175.510 0.225 0.000 1.259 138 N CA 1.224 54.357 53.050 0.138 0.000 0.689 138 N CB -1.309 37.233 38.487 0.092 0.000 0.899 138 N HN 0.551 nan 8.380 nan 0.000 0.541 139 F N -0.702 119.308 119.950 0.100 0.000 2.662 139 F HA 0.823 5.350 4.527 -0.000 0.000 0.312 139 F C -1.121 174.872 175.800 0.322 0.000 1.113 139 F CA -1.319 56.766 58.000 0.140 0.000 0.951 139 F CB 1.468 40.449 39.000 -0.032 0.000 1.344 139 F HN 0.078 nan 8.300 nan 0.000 0.462 140 Y N 2.233 122.770 120.300 0.395 0.000 2.519 140 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 140 Y C -3.047 173.129 175.900 0.461 0.000 1.089 140 Y CA -2.160 56.152 58.100 0.354 0.000 1.025 140 Y CB 2.623 41.170 38.460 0.144 0.000 1.318 140 Y HN 0.550 nan 8.280 nan 0.000 0.452 141 P HA 0.234 nan 4.420 nan 0.000 0.289 141 P C 0.201 177.499 177.300 -0.003 0.000 1.299 141 P CA -0.109 62.552 63.100 -0.733 0.000 0.766 141 P CB 1.171 32.435 31.700 -0.726 0.000 1.226 142 R N -0.602 119.728 120.500 -0.283 0.000 2.105 142 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 142 R C 0.110 176.420 176.300 0.016 0.000 1.135 142 R CA 1.284 57.110 56.100 -0.458 0.000 0.967 142 R CB -0.326 29.505 30.300 -0.781 0.000 0.861 142 R HN 0.512 nan 8.270 nan 0.000 0.442 143 E N 0.059 120.277 120.200 0.031 0.000 2.220 143 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 143 E C -1.073 175.607 176.600 0.133 0.000 1.099 143 E CA 0.128 56.556 56.400 0.048 0.000 0.907 143 E CB 1.438 31.140 29.700 0.003 0.000 1.022 143 E HN 0.307 nan 8.360 nan 0.000 0.428 144 A N 3.638 126.484 122.820 0.043 0.000 2.594 144 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 144 A C -1.119 176.422 177.584 -0.073 0.000 1.071 144 A CA -0.864 51.156 52.037 -0.028 0.000 0.685 144 A CB 1.574 20.358 19.000 -0.359 0.000 1.285 144 A HN 0.361 nan 8.150 nan 0.000 0.405 145 K N 1.728 122.078 120.400 -0.083 0.000 2.394 145 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 145 K C -1.563 174.962 176.600 -0.125 0.000 0.967 145 K CA -0.321 55.919 56.287 -0.079 0.000 0.855 145 K CB 1.393 33.862 32.500 -0.052 0.000 1.101 145 K HN 0.498 nan 8.250 nan 0.000 0.433 146 V N 4.022 123.859 119.914 -0.128 0.000 2.384 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 146 V C -0.431 175.549 176.094 -0.190 0.000 1.020 146 V CA -0.850 61.330 62.300 -0.199 0.000 0.850 146 V CB 1.267 32.968 31.823 -0.203 0.000 0.987 146 V HN 0.728 nan 8.190 nan 0.000 0.436 147 Q N 3.103 122.756 119.800 -0.244 0.000 2.337 147 Q HA 0.508 4.848 4.340 -0.000 0.000 0.266 147 Q C -1.698 174.155 176.000 -0.246 0.000 1.023 147 Q CA -0.306 55.402 55.803 -0.157 0.000 0.829 147 Q CB 1.840 30.523 28.738 -0.091 0.000 1.306 147 Q HN 0.707 nan 8.270 nan 0.000 0.449 148 W N 3.407 124.700 121.300 -0.012 0.000 2.314 148 W HA 0.448 5.108 4.660 -0.000 0.000 0.310 148 W C -0.186 176.302 176.519 -0.051 0.000 1.075 148 W CA -0.538 56.800 57.345 -0.012 0.000 1.253 148 W CB 1.230 30.697 29.460 0.013 0.000 1.238 148 W HN 0.358 nan 8.180 nan 0.000 0.440 149 K N 3.289 123.788 120.400 0.166 0.000 2.562 149 K HA 0.327 4.647 4.320 -0.000 0.000 0.206 149 K C -0.792 175.778 176.600 -0.049 0.000 1.033 149 K CA -0.475 55.827 56.287 0.025 0.000 1.029 149 K CB 1.053 33.538 32.500 -0.026 0.000 1.393 149 K HN 0.183 nan 8.250 nan 0.000 0.539 150 V N 3.322 123.153 119.914 -0.139 0.000 2.530 150 V HA -0.028 4.092 4.120 -0.000 0.000 0.282 150 V C 0.881 176.730 176.094 -0.409 0.000 1.048 150 V CA 0.473 62.533 62.300 -0.399 0.000 0.997 150 V CB 1.098 32.584 31.823 -0.562 0.000 0.987 150 V HN 0.870 nan 8.190 nan 0.000 0.477 151 D N 3.215 123.383 120.400 -0.387 0.000 3.624 151 D HA -0.269 4.371 4.640 -0.000 0.000 0.198 151 D C 1.262 177.464 176.300 -0.164 0.000 1.553 151 D CA 2.583 56.431 54.000 -0.255 0.000 2.254 151 D CB -0.443 40.183 40.800 -0.289 0.000 1.308 151 D HN 0.810 nan 8.370 nan 0.000 0.404 152 N N -1.854 116.747 118.700 -0.166 0.000 2.408 152 N HA 0.090 4.830 4.740 -0.000 0.000 0.332 152 N C -0.787 174.665 175.510 -0.097 0.000 0.852 152 N CA 0.959 53.945 53.050 -0.107 0.000 0.870 152 N CB -0.274 38.165 38.487 -0.080 0.000 2.360 152 N HN 0.326 nan 8.380 nan 0.000 1.062 153 A N 1.069 123.814 122.820 -0.125 0.000 2.316 153 A HA 0.621 4.941 4.320 -0.000 0.000 0.284 153 A C -0.348 177.191 177.584 -0.074 0.000 1.115 153 A CA -0.342 51.638 52.037 -0.095 0.000 0.812 153 A CB 0.164 19.100 19.000 -0.106 0.000 1.064 153 A HN 0.210 nan 8.150 nan 0.000 0.489 154 L N 0.766 121.967 121.223 -0.036 0.000 2.426 154 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 154 L C 0.490 177.367 176.870 0.012 0.000 1.169 154 L CA 0.332 55.173 54.840 0.002 0.000 0.836 154 L CB 0.062 42.125 42.059 0.008 0.000 1.112 154 L HN 0.664 nan 8.230 nan 0.000 0.465 155 Q N 1.552 121.391 119.800 0.065 0.000 2.569 155 Q HA 0.296 4.636 4.340 -0.000 0.000 0.226 155 Q C -0.385 175.663 176.000 0.080 0.000 1.136 155 Q CA 0.130 55.968 55.803 0.057 0.000 0.947 155 Q CB 1.091 29.863 28.738 0.056 0.000 1.218 155 Q HN 0.646 nan 8.270 nan 0.000 0.547 156 S N 1.334 117.062 115.700 0.047 0.000 2.513 156 S HA 0.679 5.149 4.470 -0.000 0.000 0.276 156 S C 0.812 175.432 174.600 0.033 0.000 1.254 156 S CA 0.774 59.001 58.200 0.045 0.000 1.053 156 S CB 0.511 63.729 63.200 0.030 0.000 0.958 156 S HN 0.879 nan 8.310 nan 0.000 0.491 157 G N 4.776 113.598 108.800 0.037 0.000 3.141 157 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.205 157 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.205 157 G C 0.115 175.028 174.900 0.021 0.000 1.924 157 G CA -0.017 45.098 45.100 0.025 0.000 1.573 157 G HN 0.929 nan 8.290 nan 0.000 0.591 158 N N 1.964 120.666 118.700 0.003 0.000 2.484 158 N HA 0.413 5.153 4.740 -0.000 0.000 0.245 158 N C -0.188 175.293 175.510 -0.049 0.000 1.184 158 N CA 0.714 53.750 53.050 -0.023 0.000 0.884 158 N CB 0.288 38.750 38.487 -0.042 0.000 1.182 158 N HN 0.699 nan 8.380 nan 0.000 0.493 159 S N -0.900 114.808 115.700 0.013 0.000 2.647 159 S HA 0.358 4.828 4.470 -0.000 0.000 0.300 159 S C -0.597 174.068 174.600 0.108 0.000 1.129 159 S CA -0.966 57.272 58.200 0.063 0.000 1.029 159 S CB 1.902 65.240 63.200 0.230 0.000 1.007 159 S HN 0.217 nan 8.310 nan 0.000 0.484 160 Q N 1.429 121.290 119.800 0.101 0.000 2.235 160 Q HA 0.448 4.788 4.340 -0.000 0.000 0.256 160 Q C -0.575 175.500 176.000 0.126 0.000 0.951 160 Q CA -0.516 55.344 55.803 0.095 0.000 0.890 160 Q CB 1.702 30.478 28.738 0.064 0.000 1.279 160 Q HN 0.674 nan 8.270 nan 0.000 0.444 161 E N 0.368 120.631 120.200 0.105 0.000 2.235 161 E HA 0.573 4.923 4.350 -0.000 0.000 0.265 161 E C -1.314 175.339 176.600 0.089 0.000 0.940 161 E CA -0.521 55.943 56.400 0.107 0.000 0.819 161 E CB 2.232 31.987 29.700 0.091 0.000 1.206 161 E HN 0.316 nan 8.360 nan 0.000 0.409 162 S N 0.682 116.440 115.700 0.096 0.000 2.543 162 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 162 S C -1.522 173.138 174.600 0.100 0.000 1.148 162 S CA -0.700 57.551 58.200 0.086 0.000 0.914 162 S CB 1.173 64.421 63.200 0.080 0.000 1.096 162 S HN 0.328 nan 8.310 nan 0.000 0.471 163 V N 1.746 121.713 119.914 0.089 0.000 2.823 163 V HA 0.835 4.955 4.120 -0.000 0.000 0.312 163 V C 0.388 176.544 176.094 0.104 0.000 1.072 163 V CA -0.830 61.533 62.300 0.104 0.000 0.937 163 V CB 1.120 32.984 31.823 0.068 0.000 1.013 163 V HN 0.941 nan 8.190 nan 0.000 0.430 164 T N -0.275 114.352 114.554 0.122 0.000 2.849 164 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 164 T C -0.005 174.777 174.700 0.137 0.000 1.004 164 T CA -0.473 61.688 62.100 0.102 0.000 1.021 164 T CB 1.180 70.092 68.868 0.072 0.000 1.013 164 T HN 0.739 nan 8.240 nan 0.000 0.527 165 E N 0.960 121.213 120.200 0.089 0.000 2.383 165 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 165 E C 0.205 176.803 176.600 -0.004 0.000 1.050 165 E CA -0.217 56.233 56.400 0.084 0.000 0.896 165 E CB 0.589 30.317 29.700 0.048 0.000 0.982 165 E HN 0.756 nan 8.360 nan 0.000 0.424 166 Q N 1.952 121.699 119.800 -0.089 0.000 2.368 166 Q HA -0.151 4.189 4.340 -0.000 0.000 0.331 166 Q C -0.139 175.718 176.000 -0.238 0.000 1.086 166 Q CA 0.608 56.190 55.803 -0.368 0.000 1.031 166 Q CB 0.398 28.904 28.738 -0.387 0.000 1.125 166 Q HN 0.317 nan 8.270 nan 0.000 0.389 167 D N 1.623 121.868 120.400 -0.258 0.000 2.488 167 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 167 D C 0.296 176.513 176.300 -0.139 0.000 1.138 167 D CA 0.612 54.517 54.000 -0.158 0.000 0.873 167 D CB 0.884 41.599 40.800 -0.142 0.000 1.183 167 D HN 0.744 nan 8.370 nan 0.000 0.458 168 S N 3.663 119.308 115.700 -0.091 0.000 2.447 168 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 168 S C 1.306 175.861 174.600 -0.075 0.000 1.006 168 S CA 0.694 58.849 58.200 -0.075 0.000 0.957 168 S CB 0.404 63.578 63.200 -0.045 0.000 0.773 168 S HN 0.483 nan 8.310 nan 0.000 0.507 169 K N 1.315 121.669 120.400 -0.076 0.000 2.353 169 K HA 0.093 4.413 4.320 -0.000 0.000 0.206 169 K C 1.100 177.650 176.600 -0.083 0.000 1.191 169 K CA 1.103 57.350 56.287 -0.066 0.000 0.897 169 K CB -0.264 32.210 32.500 -0.044 0.000 1.283 169 K HN 0.566 nan 8.250 nan 0.000 0.477 170 D N 0.369 120.714 120.400 -0.091 0.000 2.340 170 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 170 D C -0.200 176.009 176.300 -0.151 0.000 1.081 170 D CA 0.033 53.974 54.000 -0.098 0.000 0.842 170 D CB 0.435 41.197 40.800 -0.064 0.000 0.934 170 D HN -0.183 nan 8.370 nan 0.000 0.511 171 S N 0.093 115.676 115.700 -0.195 0.000 3.533 171 S HA -0.176 4.294 4.470 -0.000 0.000 0.347 171 S C 0.532 174.923 174.600 -0.349 0.000 1.101 171 S CA 1.063 59.094 58.200 -0.282 0.000 1.009 171 S CB -1.688 61.337 63.200 -0.292 0.000 0.916 171 S HN 0.835 nan 8.310 nan 0.000 0.496 172 T N -2.041 112.317 114.554 -0.327 0.000 2.797 172 T HA 0.821 5.171 4.350 -0.000 0.000 0.267 172 T C -0.174 174.149 174.700 -0.628 0.000 0.986 172 T CA -0.675 61.204 62.100 -0.368 0.000 0.999 172 T CB 1.049 69.821 68.868 -0.160 0.000 1.508 172 T HN 0.205 nan 8.240 nan 0.000 0.595 173 Y N -1.266 118.788 120.300 -0.409 0.000 2.665 173 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 173 Y C -0.074 175.551 175.900 -0.459 0.000 1.085 173 Y CA -1.062 56.720 58.100 -0.530 0.000 1.096 173 Y CB 2.646 40.563 38.460 -0.904 0.000 1.301 173 Y HN 0.693 nan 8.280 nan 0.000 0.493 174 S N 1.374 117.082 115.700 0.013 0.000 2.603 174 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 174 S C -1.714 173.067 174.600 0.302 0.000 1.168 174 S CA -0.569 57.767 58.200 0.226 0.000 0.963 174 S CB 1.287 64.582 63.200 0.158 0.000 1.078 174 S HN 0.517 nan 8.310 nan 0.000 0.477 175 L N 3.250 124.729 121.223 0.427 0.000 2.334 175 L HA 0.856 5.196 4.340 -0.000 0.000 0.272 175 L C -0.468 176.514 176.870 0.187 0.000 1.020 175 L CA -0.156 54.842 54.840 0.264 0.000 0.812 175 L CB 1.714 43.905 42.059 0.220 0.000 1.264 175 L HN 0.732 nan 8.230 nan 0.000 0.439 176 S N 1.363 117.160 115.700 0.161 0.000 2.733 176 S HA 0.440 4.910 4.470 -0.000 0.000 0.294 176 S C -0.773 173.939 174.600 0.186 0.000 1.149 176 S CA -0.616 57.690 58.200 0.177 0.000 1.034 176 S CB 1.560 64.864 63.200 0.174 0.000 1.015 176 S HN 0.523 nan 8.310 nan 0.000 0.486 177 S N 2.770 118.611 115.700 0.235 0.000 2.438 177 S HA 0.606 5.076 4.470 -0.000 0.000 0.293 177 S C -0.314 174.575 174.600 0.481 0.000 1.141 177 S CA -0.338 58.073 58.200 0.351 0.000 1.080 177 S CB 0.325 63.750 63.200 0.374 0.000 0.978 177 S HN 0.797 nan 8.310 nan 0.000 0.479 178 T N 5.574 120.316 114.554 0.314 0.000 2.771 178 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 178 T C -0.550 174.154 174.700 0.006 0.000 0.982 178 T CA -0.483 61.727 62.100 0.183 0.000 0.978 178 T CB 1.015 69.942 68.868 0.098 0.000 0.930 178 T HN 0.448 nan 8.240 nan 0.000 0.447 179 L N 3.406 124.478 121.223 -0.252 0.000 2.309 179 L HA 0.550 4.890 4.340 -0.000 0.000 0.282 179 L C -0.047 176.684 176.870 -0.232 0.000 1.036 179 L CA 0.043 54.597 54.840 -0.475 0.000 0.806 179 L CB 1.559 42.962 42.059 -1.093 0.000 1.220 179 L HN 0.663 nan 8.230 nan 0.000 0.429 180 T N 5.890 120.350 114.554 -0.158 0.000 3.060 180 T HA 0.466 4.816 4.350 -0.000 0.000 0.367 180 T C -0.324 174.344 174.700 -0.053 0.000 1.229 180 T CA -0.256 61.793 62.100 -0.086 0.000 1.104 180 T CB -0.005 68.830 68.868 -0.055 0.000 1.083 180 T HN 0.314 nan 8.240 nan 0.000 0.524 181 L N 2.531 123.737 121.223 -0.028 0.000 2.325 181 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 181 L C 0.918 177.811 176.870 0.039 0.000 1.023 181 L CA -0.835 54.030 54.840 0.042 0.000 0.811 181 L CB 1.671 43.823 42.059 0.155 0.000 1.249 181 L HN 0.596 nan 8.230 nan 0.000 0.431 182 S N 2.904 118.635 115.700 0.053 0.000 2.560 182 S HA 0.006 4.476 4.470 -0.000 0.000 0.284 182 S C 1.178 175.827 174.600 0.082 0.000 1.327 182 S CA -0.210 58.017 58.200 0.045 0.000 1.055 182 S CB 0.826 64.049 63.200 0.040 0.000 0.868 182 S HN 0.779 nan 8.310 nan 0.000 0.506 183 K N 3.142 123.573 120.400 0.051 0.000 2.077 183 K HA -0.260 4.060 4.320 -0.000 0.000 0.213 183 K C 2.087 178.769 176.600 0.137 0.000 1.051 183 K CA 1.902 58.238 56.287 0.082 0.000 0.929 183 K CB -0.955 31.567 32.500 0.038 0.000 0.715 183 K HN 0.845 nan 8.250 nan 0.000 0.451 184 A N 1.208 124.079 122.820 0.086 0.000 1.877 184 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 184 A C 1.886 179.511 177.584 0.069 0.000 1.186 184 A CA 2.029 54.105 52.037 0.064 0.000 0.620 184 A CB -0.734 18.288 19.000 0.036 0.000 0.822 184 A HN 0.455 nan 8.150 nan 0.000 0.443 185 D N -1.938 118.516 120.400 0.090 0.000 2.117 185 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 185 D C 1.673 178.072 176.300 0.165 0.000 0.987 185 D CA 1.385 55.443 54.000 0.098 0.000 0.829 185 D CB -0.333 40.540 40.800 0.122 0.000 0.961 185 D HN 0.533 nan 8.370 nan 0.000 0.460 186 Y N 1.453 121.821 120.300 0.112 0.000 2.128 186 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 186 Y C 1.194 177.194 175.900 0.167 0.000 1.154 186 Y CA 1.510 59.729 58.100 0.198 0.000 1.149 186 Y CB -0.131 38.391 38.460 0.103 0.000 0.976 186 Y HN -0.075 nan 8.280 nan 0.000 0.505 187 E N 0.356 120.587 120.200 0.052 0.000 2.330 187 E HA -0.016 4.334 4.350 -0.000 0.000 0.210 187 E C 1.211 177.745 176.600 -0.110 0.000 1.256 187 E CA -0.063 56.301 56.400 -0.061 0.000 1.346 187 E CB 0.040 29.759 29.700 0.031 0.000 1.308 187 E HN 0.263 nan 8.360 nan 0.000 0.441 188 K N -0.345 119.931 120.400 -0.206 0.000 2.474 188 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 188 K C 0.008 176.296 176.600 -0.519 0.000 1.220 188 K CA 0.328 56.373 56.287 -0.403 0.000 0.966 188 K CB 0.784 32.928 32.500 -0.593 0.000 1.049 188 K HN 0.186 nan 8.250 nan 0.000 0.554 189 H N -0.487 118.552 119.070 -0.051 0.000 2.797 189 H HA 0.286 4.842 4.556 -0.000 0.000 0.362 189 H C 0.315 175.622 175.328 -0.036 0.000 1.183 189 H CA -0.372 55.617 56.048 -0.098 0.000 1.197 189 H CB 2.495 32.105 29.762 -0.252 0.000 1.835 189 H HN -0.206 nan 8.280 nan 0.000 0.567 190 K N 0.281 120.726 120.400 0.074 0.000 2.312 190 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 190 K C -0.121 176.512 176.600 0.054 0.000 1.121 190 K CA 0.296 56.623 56.287 0.067 0.000 0.923 190 K CB 0.755 33.274 32.500 0.031 0.000 1.162 190 K HN 0.264 nan 8.250 nan 0.000 0.478 191 V N 2.669 122.542 119.914 -0.068 0.000 2.284 191 V HA 0.265 4.385 4.120 -0.000 0.000 0.260 191 V C -0.992 174.970 176.094 -0.220 0.000 1.084 191 V CA -0.709 61.528 62.300 -0.104 0.000 0.894 191 V CB -0.488 31.286 31.823 -0.082 0.000 1.119 191 V HN 0.104 nan 8.190 nan 0.000 0.484 192 Y N 3.172 123.233 120.300 -0.399 0.000 2.452 192 Y HA 0.652 5.202 4.550 -0.000 0.000 0.348 192 Y C 0.673 176.435 175.900 -0.229 0.000 0.985 192 Y CA 0.005 57.872 58.100 -0.388 0.000 1.214 192 Y CB 1.186 39.161 38.460 -0.809 0.000 1.136 192 Y HN 0.771 nan 8.280 nan 0.000 0.523 193 A N 2.315 125.185 122.820 0.082 0.000 2.413 193 A HA 0.691 5.011 4.320 -0.000 0.000 0.307 193 A C -1.385 176.205 177.584 0.009 0.000 1.087 193 A CA -0.720 51.346 52.037 0.049 0.000 0.750 193 A CB 1.240 20.226 19.000 -0.025 0.000 1.296 193 A HN 0.781 nan 8.150 nan 0.000 0.423 194 c N 1.807 120.304 118.600 -0.172 0.000 2.356 194 c HA 0.638 5.208 4.570 -0.000 0.000 0.324 194 c C -0.209 173.689 174.090 -0.321 0.000 1.167 194 c CA -0.349 55.687 56.329 -0.489 0.000 1.420 194 c CB -0.699 41.424 42.510 -0.646 0.000 2.036 194 c HN 0.937 nan 8.230 nan 0.000 0.435 195 E N 3.642 123.669 120.200 -0.289 0.000 2.200 195 E HA 0.588 4.938 4.350 -0.000 0.000 0.283 195 E C -1.076 175.393 176.600 -0.219 0.000 1.015 195 E CA -0.237 56.044 56.400 -0.199 0.000 0.819 195 E CB 1.195 30.813 29.700 -0.137 0.000 1.081 195 E HN 0.622 nan 8.360 nan 0.000 0.397 196 V N 4.252 124.054 119.914 -0.187 0.000 2.407 196 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 196 V C -0.086 175.930 176.094 -0.131 0.000 1.018 196 V CA -0.751 61.436 62.300 -0.190 0.000 0.842 196 V CB 1.671 33.352 31.823 -0.236 0.000 0.996 196 V HN 0.819 nan 8.190 nan 0.000 0.426 197 T N 1.908 116.399 114.554 -0.104 0.000 2.771 197 T HA 0.714 5.064 4.350 -0.000 0.000 0.281 197 T C -0.743 173.955 174.700 -0.003 0.000 0.982 197 T CA -0.329 61.738 62.100 -0.054 0.000 0.978 197 T CB 1.229 70.068 68.868 -0.049 0.000 0.930 197 T HN 0.732 nan 8.240 nan 0.000 0.447 198 H N 1.424 120.420 119.070 -0.123 0.000 2.907 198 H HA 0.432 4.988 4.556 -0.000 0.000 0.361 198 H C 0.828 176.115 175.328 -0.068 0.000 1.194 198 H CA -0.790 55.186 56.048 -0.120 0.000 1.152 198 H CB 2.269 31.934 29.762 -0.163 0.000 1.867 198 H HN 0.668 nan 8.280 nan 0.000 0.561 199 Q N 0.980 120.383 119.800 -0.661 0.000 2.230 199 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 199 Q C 1.157 176.954 176.000 -0.339 0.000 0.963 199 Q CA 1.125 56.655 55.803 -0.455 0.000 0.866 199 Q CB 0.013 28.477 28.738 -0.456 0.000 0.931 199 Q HN 0.877 nan 8.270 nan 0.000 0.452 200 G N 0.007 108.562 108.800 -0.409 0.000 2.920 200 G HA2 0.157 4.117 3.960 -0.000 0.000 0.208 200 G HA3 0.157 4.117 3.960 -0.000 0.000 0.208 200 G C 0.118 175.043 174.900 0.042 0.000 1.159 200 G CA 0.032 45.131 45.100 -0.002 0.000 0.784 200 G HN 0.094 nan 8.290 nan 0.000 0.535 201 L N 0.040 121.265 121.223 0.003 0.000 2.408 201 L HA 0.294 4.634 4.340 -0.000 0.000 0.268 201 L C 1.456 178.314 176.870 -0.020 0.000 0.986 201 L CA -0.768 54.072 54.840 0.000 0.000 0.820 201 L CB 2.137 44.196 42.059 0.001 0.000 1.303 201 L HN 0.067 nan 8.230 nan 0.000 0.411 202 S N 0.583 116.273 115.700 -0.017 0.000 2.365 202 S HA -0.110 4.359 4.470 -0.000 0.000 0.225 202 S C 0.783 175.368 174.600 -0.024 0.000 1.039 202 S CA 1.091 59.280 58.200 -0.020 0.000 1.033 202 S CB -0.408 62.783 63.200 -0.015 0.000 0.887 202 S HN 0.768 nan 8.310 nan 0.000 0.447 203 S N 0.537 116.222 115.700 -0.025 0.000 2.627 203 S HA 0.694 5.164 4.470 -0.000 0.000 0.283 203 S C -3.493 171.087 174.600 -0.035 0.000 1.127 203 S CA -1.926 56.256 58.200 -0.029 0.000 0.863 203 S CB 1.096 64.280 63.200 -0.027 0.000 1.121 203 S HN 0.007 nan 8.310 nan 0.000 0.479 204 P HA 0.234 nan 4.420 nan 0.000 0.265 204 P C -1.104 176.160 177.300 -0.060 0.000 1.193 204 P CA -0.229 62.839 63.100 -0.053 0.000 0.765 204 P CB 0.316 31.983 31.700 -0.056 0.000 0.823 205 V N 4.180 124.048 119.914 -0.077 0.000 2.398 205 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 205 V C 0.365 176.398 176.094 -0.102 0.000 1.026 205 V CA -0.232 62.018 62.300 -0.082 0.000 0.868 205 V CB 1.539 33.309 31.823 -0.089 0.000 0.982 205 V HN 0.515 nan 8.190 nan 0.000 0.443 206 T N 5.025 119.529 114.554 -0.084 0.000 2.902 206 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 206 T C -0.403 174.255 174.700 -0.070 0.000 1.009 206 T CA -0.824 61.224 62.100 -0.088 0.000 1.051 206 T CB 1.303 70.130 68.868 -0.068 0.000 0.999 206 T HN 0.503 nan 8.240 nan 0.000 0.474 207 K N 2.213 122.572 120.400 -0.068 0.000 2.541 207 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 207 K C -0.942 175.679 176.600 0.035 0.000 0.950 207 K CA -0.630 55.647 56.287 -0.016 0.000 0.805 207 K CB 2.008 34.493 32.500 -0.025 0.000 1.166 207 K HN 0.841 nan 8.250 nan 0.000 0.430 208 S N 1.843 117.589 115.700 0.077 0.000 2.595 208 S HA 0.790 5.260 4.470 -0.000 0.000 0.281 208 S C -0.749 173.974 174.600 0.204 0.000 1.117 208 S CA -0.929 57.332 58.200 0.103 0.000 0.873 208 S CB 1.204 64.418 63.200 0.023 0.000 1.108 208 S HN 0.488 nan 8.310 nan 0.000 0.477 209 F N -0.583 119.450 119.950 0.137 0.000 2.588 209 F HA 0.662 5.189 4.527 -0.000 0.000 0.314 209 F C -0.855 175.036 175.800 0.153 0.000 1.069 209 F CA -1.061 57.011 58.000 0.120 0.000 0.931 209 F CB 1.226 40.289 39.000 0.105 0.000 1.260 209 F HN 0.597 nan 8.300 nan 0.000 0.465 210 N N 2.573 121.435 118.700 0.270 0.000 2.456 210 N HA 0.225 4.965 4.740 -0.000 0.000 0.288 210 N C 0.506 176.223 175.510 0.345 0.000 1.059 210 N CA -0.740 52.420 53.050 0.184 0.000 0.946 210 N CB 2.129 40.690 38.487 0.124 0.000 1.150 210 N HN 0.658 nan 8.380 nan 0.000 0.479 211 R N 2.157 122.807 120.500 0.251 0.000 2.092 211 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 211 R C 1.538 177.928 176.300 0.150 0.000 1.119 211 R CA 1.004 57.248 56.100 0.240 0.000 0.970 211 R CB -0.480 29.839 30.300 0.032 0.000 0.864 211 R HN 0.700 nan 8.270 nan 0.000 0.440 212 G N 0.954 109.816 108.800 0.103 0.000 2.990 212 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.206 212 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.206 212 G C 0.597 175.541 174.900 0.073 0.000 1.169 212 G CA 0.323 45.466 45.100 0.071 0.000 0.819 212 G HN 0.557 nan 8.290 nan 0.000 0.517 213 E N -2.007 118.251 120.200 0.098 0.000 2.703 213 E HA 0.202 4.552 4.350 -0.000 0.000 0.214 213 E C -0.121 176.525 176.600 0.076 0.000 0.944 213 E CA -0.325 56.123 56.400 0.080 0.000 1.299 213 E CB -0.160 29.587 29.700 0.079 0.000 1.189 213 E HN 0.170 nan 8.360 nan 0.000 0.597 214 C N 0.000 119.354 119.300 0.091 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.030 59.018 0.020 0.000 1.963 214 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568