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 2hfs_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPVKSKTTG KNIGYGKVIL FGEHFVVHGA EAIVAGISEY TECRLEINPG DATA SEQUENCE VPGLQVDDQR PAIPGYIAQK RDEQIKAHQL VLDHLKVDLS GDGLKXFIGG DATA SEQUENCE PLVPSSGIGA SASDVVAFSR ALSELYQLNL TDEEVNLSAF VGEGGYHGTP DATA SEQUENCE SGADNTAATY GGLILYRRQN GKSVFKPIAF QQRLYLVVVG TGINASTAKV DATA SEQUENCE VNDVHKXKQQ QPVQFKRLYD NYTHIVSQAR EALQKGDLQR LGQLXNANHD DATA SEQUENCE LCRQIDVSCR ELESIVQTCR TYGALGAKLS GTGRGGIAVA LAASSDQRDA DATA SEQUENCE IVKGLKAKCP EAKFIWRYTV QPSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.723 174.600 0.205 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 3 K N 1.872 122.397 120.400 0.208 0.000 2.130 3 K HA 0.521 4.844 4.320 0.004 0.000 0.268 3 K C -2.848 173.826 176.600 0.125 0.000 0.983 3 K CA -2.178 54.222 56.287 0.189 0.000 0.893 3 K CB 0.852 33.396 32.500 0.073 0.000 1.066 3 K HN 0.264 nan 8.250 nan 0.000 0.450 4 P HA 0.031 nan 4.420 nan 0.000 0.271 4 P C 0.362 177.493 177.300 -0.280 0.000 1.220 4 P CA -0.205 62.535 63.100 -0.599 0.000 0.768 4 P CB 0.803 32.171 31.700 -0.553 0.000 0.848 5 V N 3.112 122.868 119.914 -0.264 0.000 2.581 5 V HA 0.019 4.141 4.120 0.004 0.000 0.240 5 V C 1.012 177.029 176.094 -0.129 0.000 1.054 5 V CA 1.359 63.578 62.300 -0.135 0.000 1.076 5 V CB -0.490 31.284 31.823 -0.081 0.000 0.748 5 V HN 0.455 nan 8.190 nan 0.000 0.474 6 K N 0.747 121.051 120.400 -0.159 0.000 2.087 6 K HA 0.312 4.634 4.320 0.004 0.000 0.255 6 K C 1.093 177.612 176.600 -0.135 0.000 0.988 6 K CA 0.515 56.730 56.287 -0.121 0.000 0.915 6 K CB 1.391 33.833 32.500 -0.096 0.000 1.043 6 K HN 0.299 nan 8.250 nan 0.000 0.457 7 S N 0.682 116.328 115.700 -0.090 0.000 2.503 7 S HA 0.028 4.500 4.470 0.004 0.000 0.217 7 S C 0.378 174.943 174.600 -0.058 0.000 0.999 7 S CA 0.237 58.391 58.200 -0.075 0.000 0.914 7 S CB 0.198 63.367 63.200 -0.053 0.000 0.782 7 S HN 0.585 nan 8.310 nan 0.000 0.520 8 K N 1.698 122.066 120.400 -0.052 0.000 2.557 8 K HA 0.266 4.588 4.320 0.004 0.000 0.257 8 K C -1.102 175.480 176.600 -0.030 0.000 0.933 8 K CA -0.303 55.964 56.287 -0.033 0.000 0.820 8 K CB 1.759 34.242 32.500 -0.029 0.000 1.330 8 K HN 0.230 nan 8.250 nan 0.000 0.432 9 T N 0.131 114.677 114.554 -0.013 0.000 2.918 9 T HA 0.138 4.491 4.350 0.004 0.000 0.302 9 T C 0.919 175.612 174.700 -0.012 0.000 1.045 9 T CA 0.350 62.445 62.100 -0.008 0.000 1.114 9 T CB 0.993 69.869 68.868 0.014 0.000 0.965 9 T HN 0.711 nan 8.240 nan 0.000 0.540 10 T N -1.550 112.995 114.554 -0.015 0.000 3.058 10 T HA 0.419 4.771 4.350 0.004 0.000 0.278 10 T C 1.023 175.714 174.700 -0.016 0.000 0.974 10 T CA -0.048 62.042 62.100 -0.017 0.000 0.893 10 T CB -0.031 68.824 68.868 -0.020 0.000 1.138 10 T HN 0.905 nan 8.240 nan 0.000 0.529 11 G N 0.913 109.704 108.800 -0.015 0.000 2.525 11 G HA2 0.525 4.487 3.960 0.004 0.000 0.287 11 G HA3 0.525 4.487 3.960 0.004 0.000 0.287 11 G C -0.866 174.021 174.900 -0.022 0.000 1.350 11 G CA -0.983 44.105 45.100 -0.021 0.000 1.039 11 G HN 0.377 nan 8.290 nan 0.000 0.513 12 K N 0.811 121.186 120.400 -0.042 0.000 2.484 12 K HA 0.179 4.502 4.320 0.004 0.000 0.226 12 K C -0.653 175.891 176.600 -0.094 0.000 1.031 12 K CA -0.473 55.777 56.287 -0.062 0.000 1.026 12 K CB -0.159 32.286 32.500 -0.093 0.000 1.412 12 K HN 0.340 nan 8.250 nan 0.000 0.492 13 N N 5.649 124.318 118.700 -0.053 0.000 2.437 13 N HA 0.202 4.944 4.740 0.004 0.000 0.243 13 N C -0.273 175.194 175.510 -0.073 0.000 1.041 13 N CA -0.096 52.917 53.050 -0.061 0.000 0.940 13 N CB 0.769 39.249 38.487 -0.012 0.000 1.133 13 N HN 0.585 nan 8.380 nan 0.000 0.506 14 I N -2.142 118.324 120.570 -0.174 0.000 3.002 14 I HA 0.855 5.027 4.170 0.004 0.000 0.310 14 I C -0.108 175.832 176.117 -0.295 0.000 1.087 14 I CA -1.203 59.972 61.300 -0.208 0.000 1.017 14 I CB 2.424 40.169 38.000 -0.425 0.000 1.226 14 I HN 0.228 nan 8.210 nan 0.000 0.443 15 G N 2.370 111.022 108.800 -0.246 0.000 2.643 15 G HA2 0.592 4.554 3.960 0.004 0.000 0.305 15 G HA3 0.592 4.554 3.960 0.004 0.000 0.305 15 G C -1.623 173.128 174.900 -0.249 0.000 1.387 15 G CA -0.458 44.476 45.100 -0.277 0.000 0.982 15 G HN 0.530 nan 8.290 nan 0.000 0.501 16 Y N 0.960 121.243 120.300 -0.028 0.000 2.326 16 Y HA 0.449 5.001 4.550 0.003 0.000 0.333 16 Y C 1.467 177.305 175.900 -0.103 0.000 1.240 16 Y CA 0.452 58.528 58.100 -0.040 0.000 1.365 16 Y CB 0.859 39.293 38.460 -0.044 0.000 1.289 16 Y HN 0.655 nan 8.280 nan 0.000 0.548 17 G N 1.454 110.248 108.800 -0.009 0.000 2.683 17 G HA2 0.349 4.312 3.960 0.004 0.000 0.260 17 G HA3 0.349 4.312 3.960 0.004 0.000 0.260 17 G C -0.978 173.868 174.900 -0.090 0.000 1.238 17 G CA -0.567 44.445 45.100 -0.146 0.000 0.934 17 G HN 0.525 nan 8.290 nan 0.000 0.534 18 K N -1.291 119.047 120.400 -0.104 0.000 2.525 18 K HA 0.490 4.812 4.320 0.004 0.000 0.254 18 K C -1.200 175.391 176.600 -0.016 0.000 0.934 18 K CA -0.687 55.572 56.287 -0.047 0.000 0.802 18 K CB 2.219 34.696 32.500 -0.039 0.000 1.295 18 K HN 0.639 nan 8.250 nan 0.000 0.433 19 V N 1.413 121.339 119.914 0.020 0.000 2.823 19 V HA 0.612 4.735 4.120 0.004 0.000 0.312 19 V C -0.497 175.639 176.094 0.069 0.000 1.072 19 V CA -1.008 61.327 62.300 0.057 0.000 0.937 19 V CB 1.612 33.486 31.823 0.086 0.000 1.013 19 V HN 0.711 nan 8.190 nan 0.000 0.430 20 I N 4.263 124.882 120.570 0.083 0.000 2.312 20 I HA 0.284 4.456 4.170 0.004 0.000 0.291 20 I C 1.086 177.243 176.117 0.067 0.000 1.031 20 I CA -0.224 61.142 61.300 0.110 0.000 1.293 20 I CB 1.352 39.431 38.000 0.132 0.000 1.403 20 I HN 0.664 nan 8.210 nan 0.000 0.484 21 L N 5.738 127.006 121.223 0.075 0.000 2.095 21 L HA 0.133 4.475 4.340 0.004 0.000 0.204 21 L C -0.061 176.630 176.870 -0.298 0.000 1.080 21 L CA 1.225 56.028 54.840 -0.063 0.000 0.759 21 L CB -0.007 42.095 42.059 0.072 0.000 0.914 21 L HN 0.390 nan 8.230 nan 0.000 0.439 22 F N -1.348 118.689 119.950 0.145 0.000 2.569 22 F HA 0.548 5.077 4.527 0.004 0.000 0.312 22 F C 0.739 176.679 175.800 0.233 0.000 1.109 22 F CA -0.317 57.813 58.000 0.217 0.000 0.919 22 F CB 1.991 41.124 39.000 0.221 0.000 1.211 22 F HN -0.012 nan 8.300 nan 0.000 0.446 23 G N 0.927 109.930 108.800 0.337 0.000 2.134 23 G HA2 -0.185 3.777 3.960 0.004 0.000 0.209 23 G HA3 -0.185 3.777 3.960 0.004 0.000 0.209 23 G C -0.163 174.732 174.900 -0.009 0.000 0.993 23 G CA -0.286 44.817 45.100 0.005 0.000 0.669 23 G HN 0.696 nan 8.290 nan 0.000 0.519 24 E N 0.810 121.045 120.200 0.058 0.000 2.481 24 E HA 0.078 4.430 4.350 0.004 0.000 0.263 24 E C 1.087 177.648 176.600 -0.065 0.000 0.992 24 E CA 0.821 57.214 56.400 -0.011 0.000 0.938 24 E CB 0.266 29.975 29.700 0.016 0.000 0.933 24 E HN 0.641 nan 8.360 nan 0.000 0.453 25 H N 1.278 120.293 119.070 -0.092 0.000 4.923 25 H HA -0.264 4.295 4.556 0.004 0.000 0.073 25 H C 1.258 176.492 175.328 -0.155 0.000 0.574 25 H CA 2.262 58.194 56.048 -0.193 0.000 1.046 25 H CB -1.639 27.899 29.762 -0.373 0.000 0.465 25 H HN 0.614 nan 8.280 nan 0.000 0.757 26 F N 0.886 120.851 119.950 0.025 0.000 2.293 26 F HA -0.056 4.472 4.527 0.003 0.000 0.300 26 F C 2.701 178.576 175.800 0.125 0.000 1.086 26 F CA 1.113 59.129 58.000 0.026 0.000 1.375 26 F CB -0.159 38.550 39.000 -0.485 0.000 1.045 26 F HN 0.085 nan 8.300 nan 0.000 0.516 27 V N -0.117 119.860 119.914 0.106 0.000 2.392 27 V HA -0.235 3.887 4.120 0.004 0.000 0.249 27 V C 2.109 178.208 176.094 0.009 0.000 1.059 27 V CA 1.709 63.990 62.300 -0.033 0.000 1.051 27 V CB -0.341 31.278 31.823 -0.339 0.000 0.658 27 V HN 0.183 nan 8.190 nan 0.000 0.455 28 V N 0.166 120.110 119.914 0.049 0.000 2.568 28 V HA -0.234 3.888 4.120 0.004 0.000 0.253 28 V C 1.996 177.998 176.094 -0.153 0.000 1.072 28 V CA 2.224 64.496 62.300 -0.046 0.000 1.084 28 V CB -0.985 30.780 31.823 -0.097 0.000 0.676 28 V HN 0.737 nan 8.190 nan 0.000 0.469 29 H N -1.008 118.169 119.070 0.178 0.000 2.542 29 H HA 0.364 4.922 4.556 0.004 0.000 0.283 29 H C 1.710 177.179 175.328 0.235 0.000 1.059 29 H CA 0.799 56.961 56.048 0.190 0.000 1.162 29 H CB 0.788 30.706 29.762 0.260 0.000 1.539 29 H HN 0.502 nan 8.280 nan 0.000 0.543 30 G N 0.823 109.808 108.800 0.308 0.000 2.184 30 G HA2 -0.201 3.761 3.960 0.004 0.000 0.206 30 G HA3 -0.201 3.761 3.960 0.004 0.000 0.206 30 G C 0.448 175.530 174.900 0.304 0.000 0.995 30 G CA -0.050 45.198 45.100 0.247 0.000 0.651 30 G HN 0.599 nan 8.290 nan 0.000 0.511 31 A N 0.117 123.160 122.820 0.372 0.000 2.304 31 A HA 0.681 5.003 4.320 0.004 0.000 0.271 31 A C 0.453 178.116 177.584 0.131 0.000 1.091 31 A CA -0.068 52.109 52.037 0.235 0.000 0.812 31 A CB 0.395 19.539 19.000 0.241 0.000 1.056 31 A HN 0.455 nan 8.150 nan 0.000 0.489 32 E N -0.063 120.207 120.200 0.116 0.000 2.366 32 E HA 0.460 4.812 4.350 0.004 0.000 0.266 32 E C -0.091 176.598 176.600 0.148 0.000 1.051 32 E CA -0.013 56.419 56.400 0.055 0.000 0.884 32 E CB 1.161 30.866 29.700 0.008 0.000 1.006 32 E HN 0.720 nan 8.360 nan 0.000 0.417 33 A N 3.025 125.889 122.820 0.073 0.000 2.380 33 A HA 0.639 4.961 4.320 0.004 0.000 0.315 33 A C -0.728 177.009 177.584 0.255 0.000 1.101 33 A CA -0.717 51.433 52.037 0.189 0.000 0.771 33 A CB 0.905 19.947 19.000 0.071 0.000 1.287 33 A HN 0.560 nan 8.150 nan 0.000 0.436 34 I N 1.956 122.716 120.570 0.317 0.000 2.382 34 I HA 0.417 4.589 4.170 0.004 0.000 0.286 34 I C -0.846 175.436 176.117 0.275 0.000 1.002 34 I CA -0.716 60.748 61.300 0.274 0.000 1.135 34 I CB 1.700 39.859 38.000 0.265 0.000 1.288 34 I HN 0.294 nan 8.210 nan 0.000 0.448 35 V N 5.015 125.072 119.914 0.237 0.000 2.581 35 V HA 0.731 4.853 4.120 0.004 0.000 0.303 35 V C 0.136 176.290 176.094 0.100 0.000 1.041 35 V CA -0.627 61.779 62.300 0.176 0.000 0.907 35 V CB 1.843 33.773 31.823 0.179 0.000 0.994 35 V HN 0.804 nan 8.190 nan 0.000 0.442 36 A N 2.675 125.533 122.820 0.063 0.000 2.291 36 A HA 0.757 5.079 4.320 0.004 0.000 0.311 36 A C 0.285 177.866 177.584 -0.005 0.000 1.224 36 A CA -0.223 51.827 52.037 0.022 0.000 0.821 36 A CB 0.958 19.970 19.000 0.021 0.000 1.172 36 A HN 1.096 nan 8.150 nan 0.000 0.494 37 G N 2.770 111.550 108.800 -0.034 0.000 2.356 37 G HA2 0.501 4.463 3.960 0.004 0.000 0.300 37 G HA3 0.501 4.463 3.960 0.004 0.000 0.300 37 G C 0.246 175.070 174.900 -0.128 0.000 1.107 37 G CA -0.347 44.716 45.100 -0.062 0.000 0.960 37 G HN 1.022 nan 8.290 nan 0.000 0.418 38 I N 0.236 120.752 120.570 -0.091 0.000 2.970 38 I HA 0.389 4.561 4.170 0.004 0.000 0.310 38 I C 1.263 177.337 176.117 -0.071 0.000 1.010 38 I CA -0.789 60.452 61.300 -0.098 0.000 1.228 38 I CB 1.260 39.177 38.000 -0.139 0.000 1.433 38 I HN 0.263 nan 8.210 nan 0.000 0.573 39 S N 0.647 116.333 115.700 -0.024 0.000 2.402 39 S HA -0.060 4.412 4.470 0.004 0.000 0.229 39 S C 0.438 175.209 174.600 0.285 0.000 1.021 39 S CA 0.871 59.127 58.200 0.093 0.000 0.974 39 S CB -0.529 62.726 63.200 0.091 0.000 0.800 39 S HN 0.666 nan 8.310 nan 0.000 0.484 40 E N 0.951 121.206 120.200 0.092 0.000 2.384 40 E HA 0.356 4.708 4.350 0.004 0.000 0.266 40 E C -0.399 176.200 176.600 -0.001 0.000 1.012 40 E CA 0.029 56.416 56.400 -0.023 0.000 0.901 40 E CB 0.259 29.768 29.700 -0.317 0.000 0.967 40 E HN 0.519 nan 8.360 nan 0.000 0.435 41 Y N -1.689 118.551 120.300 -0.101 0.000 2.615 41 Y HA 0.679 5.232 4.550 0.005 0.000 0.341 41 Y C -0.585 175.230 175.900 -0.141 0.000 1.089 41 Y CA -1.327 56.696 58.100 -0.128 0.000 1.049 41 Y CB 1.147 39.516 38.460 -0.151 0.000 1.296 41 Y HN 0.189 nan 8.280 nan 0.000 0.470 42 T N 1.956 116.508 114.554 -0.003 0.000 2.794 42 T HA 0.324 4.676 4.350 0.004 0.000 0.280 42 T C -1.138 173.633 174.700 0.120 0.000 0.987 42 T CA -0.673 61.403 62.100 -0.041 0.000 0.993 42 T CB 1.169 69.988 68.868 -0.082 0.000 0.939 42 T HN 0.708 nan 8.240 nan 0.000 0.449 43 E N 1.430 121.711 120.200 0.136 0.000 2.191 43 E HA 0.511 4.864 4.350 0.004 0.000 0.274 43 E C -1.120 175.543 176.600 0.104 0.000 0.948 43 E CA -0.782 55.718 56.400 0.167 0.000 0.802 43 E CB 1.127 30.992 29.700 0.274 0.000 1.137 43 E HN 0.667 nan 8.360 nan 0.000 0.397 44 C N 4.959 124.318 119.300 0.099 0.000 2.379 44 C HA 0.627 5.089 4.460 0.004 0.000 0.323 44 C C -0.713 174.361 174.990 0.140 0.000 1.262 44 C CA -0.495 58.590 59.018 0.110 0.000 1.581 44 C CB 0.042 27.852 27.740 0.117 0.000 2.221 44 C HN 0.837 nan 8.230 nan 0.000 0.497 45 R N 4.779 125.391 120.500 0.186 0.000 2.637 45 R HA 0.799 5.141 4.340 0.004 0.000 0.291 45 R C -1.273 175.114 176.300 0.146 0.000 0.963 45 R CA -0.559 55.634 56.100 0.155 0.000 0.901 45 R CB 1.628 32.025 30.300 0.161 0.000 1.160 45 R HN 0.680 nan 8.270 nan 0.000 0.457 46 L N 2.051 123.339 121.223 0.108 0.000 2.370 46 L HA 0.555 4.897 4.340 0.004 0.000 0.266 46 L C -0.419 176.485 176.870 0.057 0.000 1.002 46 L CA -0.732 54.171 54.840 0.104 0.000 0.818 46 L CB 2.291 44.432 42.059 0.137 0.000 1.325 46 L HN 0.748 nan 8.230 nan 0.000 0.418 47 E N 2.051 122.281 120.200 0.050 0.000 2.413 47 E HA 0.466 4.818 4.350 0.004 0.000 0.277 47 E C -0.829 175.782 176.600 0.018 0.000 0.958 47 E CA -1.015 55.394 56.400 0.016 0.000 0.779 47 E CB 2.393 32.096 29.700 0.006 0.000 1.278 47 E HN 0.557 nan 8.360 nan 0.000 0.456 48 I N -0.248 120.317 120.570 -0.008 0.000 2.813 48 I HA 0.291 4.463 4.170 0.004 0.000 0.287 48 I C -0.392 175.731 176.117 0.010 0.000 1.196 48 I CA -0.310 60.987 61.300 -0.004 0.000 1.421 48 I CB 0.294 38.274 38.000 -0.033 0.000 1.365 48 I HN 0.425 nan 8.210 nan 0.000 0.591 49 N N 5.941 124.654 118.700 0.021 0.000 2.804 49 N HA 0.482 5.224 4.740 0.004 0.000 0.251 49 N C -2.731 172.790 175.510 0.018 0.000 1.250 49 N CA -2.043 51.019 53.050 0.021 0.000 0.820 49 N CB 0.832 39.337 38.487 0.030 0.000 1.156 49 N HN 0.399 nan 8.380 nan 0.000 0.512 50 P HA 0.187 nan 4.420 nan 0.000 0.268 50 P C 0.862 178.168 177.300 0.010 0.000 1.204 50 P CA 0.484 63.589 63.100 0.008 0.000 0.768 50 P CB 0.742 32.443 31.700 0.002 0.000 0.842 51 G N 1.505 110.312 108.800 0.012 0.000 2.245 51 G HA2 -0.227 3.735 3.960 0.004 0.000 0.264 51 G HA3 -0.227 3.735 3.960 0.004 0.000 0.264 51 G C -0.024 174.885 174.900 0.013 0.000 0.985 51 G CA 0.126 45.233 45.100 0.011 0.000 0.625 51 G HN 0.535 nan 8.290 nan 0.000 0.536 52 V N 2.439 122.363 119.914 0.017 0.000 2.334 52 V HA 0.493 4.615 4.120 0.004 0.000 0.281 52 V C -1.863 174.245 176.094 0.024 0.000 1.016 52 V CA -1.701 60.610 62.300 0.018 0.000 0.832 52 V CB 1.790 33.623 31.823 0.018 0.000 0.999 52 V HN 0.106 nan 8.190 nan 0.000 0.439 53 P HA 0.443 nan 4.420 nan 0.000 0.274 53 P C 0.608 177.926 177.300 0.031 0.000 1.237 53 P CA 0.987 64.103 63.100 0.027 0.000 0.793 53 P CB 0.763 32.476 31.700 0.021 0.000 0.977 54 G N 0.234 109.058 108.800 0.039 0.000 2.693 54 G HA2 -0.152 3.810 3.960 0.004 0.000 0.226 54 G HA3 -0.152 3.810 3.960 0.004 0.000 0.226 54 G C -1.519 173.412 174.900 0.050 0.000 1.354 54 G CA -0.418 44.707 45.100 0.042 0.000 0.873 54 G HN 0.693 nan 8.290 nan 0.000 0.562 55 L N 0.383 121.633 121.223 0.045 0.000 2.298 55 L HA 0.627 4.969 4.340 0.004 0.000 0.284 55 L C -0.113 176.767 176.870 0.016 0.000 1.013 55 L CA -0.711 54.153 54.840 0.039 0.000 0.824 55 L CB 1.510 43.591 42.059 0.038 0.000 1.221 55 L HN 0.560 nan 8.230 nan 0.000 0.418 56 Q N 4.704 124.515 119.800 0.017 0.000 2.322 56 Q HA 0.404 4.747 4.340 0.004 0.000 0.256 56 Q C -0.848 175.151 176.000 -0.001 0.000 0.960 56 Q CA -0.312 55.498 55.803 0.011 0.000 0.934 56 Q CB 1.830 30.581 28.738 0.022 0.000 1.200 56 Q HN 0.456 nan 8.270 nan 0.000 0.435 57 V N 2.715 122.622 119.914 -0.012 0.000 2.394 57 V HA 0.178 4.301 4.120 0.004 0.000 0.282 57 V C -0.133 175.944 176.094 -0.027 0.000 1.031 57 V CA -0.653 61.629 62.300 -0.031 0.000 0.881 57 V CB 1.635 33.441 31.823 -0.028 0.000 0.982 57 V HN 0.580 nan 8.190 nan 0.000 0.451 58 D N 3.373 123.751 120.400 -0.037 0.000 2.458 58 D HA 0.167 4.809 4.640 0.004 0.000 0.258 58 D C -0.661 175.518 176.300 -0.203 0.000 1.134 58 D CA -0.357 53.616 54.000 -0.044 0.000 0.915 58 D CB 0.723 41.575 40.800 0.086 0.000 1.028 58 D HN 0.472 nan 8.370 nan 0.000 0.508 59 D N 2.345 122.645 120.400 -0.167 0.000 2.411 59 D HA 0.122 4.764 4.640 0.004 0.000 0.225 59 D C 0.095 176.263 176.300 -0.219 0.000 1.156 59 D CA 0.002 53.879 54.000 -0.206 0.000 0.874 59 D CB 0.840 41.577 40.800 -0.105 0.000 1.034 59 D HN 0.400 nan 8.370 nan 0.000 0.502 60 Q N 2.767 122.347 119.800 -0.367 0.000 2.172 60 Q HA 0.164 4.506 4.340 0.004 0.000 0.217 60 Q C 0.139 176.022 176.000 -0.195 0.000 0.832 60 Q CA -0.391 55.255 55.803 -0.262 0.000 1.010 60 Q CB 0.973 29.541 28.738 -0.283 0.000 1.133 60 Q HN 0.246 nan 8.270 nan 0.000 0.489 61 R N 2.716 123.099 120.500 -0.195 0.000 2.640 61 R HA 0.005 4.347 4.340 0.004 0.000 0.270 61 R C -1.881 174.348 176.300 -0.118 0.000 1.024 61 R CA -0.672 55.334 56.100 -0.157 0.000 1.085 61 R CB -0.052 30.154 30.300 -0.157 0.000 0.963 61 R HN -0.006 nan 8.270 nan 0.000 0.426 62 P HA 0.077 nan 4.420 nan 0.000 0.225 62 P C -0.779 176.445 177.300 -0.126 0.000 1.768 62 P CA 0.002 63.048 63.100 -0.089 0.000 0.943 62 P CB 0.093 31.750 31.700 -0.071 0.000 1.936 63 A N 2.295 125.036 122.820 -0.132 0.000 2.425 63 A HA 0.367 4.689 4.320 0.004 0.000 0.242 63 A C 0.919 178.426 177.584 -0.128 0.000 1.077 63 A CA -0.670 51.254 52.037 -0.188 0.000 0.781 63 A CB -0.151 18.792 19.000 -0.094 0.000 1.020 63 A HN 0.483 nan 8.150 nan 0.000 0.494 64 I N -0.707 119.732 120.570 -0.219 0.000 3.045 64 I HA 0.290 4.462 4.170 0.004 0.000 0.288 64 I C -2.323 173.779 176.117 -0.025 0.000 1.238 64 I CA -1.548 59.611 61.300 -0.235 0.000 1.396 64 I CB -0.401 37.221 38.000 -0.629 0.000 1.355 64 I HN 0.284 nan 8.210 nan 0.000 0.601 65 P HA 0.104 nan 4.420 nan 0.000 0.263 65 P C 0.766 178.129 177.300 0.105 0.000 1.195 65 P CA 1.145 64.305 63.100 0.099 0.000 0.762 65 P CB 0.718 32.503 31.700 0.141 0.000 0.799 66 G N 2.369 111.220 108.800 0.085 0.000 2.225 66 G HA2 -0.411 3.551 3.960 0.004 0.000 0.254 66 G HA3 -0.411 3.551 3.960 0.004 0.000 0.254 66 G C 0.962 175.901 174.900 0.064 0.000 0.988 66 G CA 0.435 45.575 45.100 0.067 0.000 0.625 66 G HN 0.543 nan 8.290 nan 0.000 0.527 67 Y N 1.193 121.482 120.300 -0.018 0.000 2.145 67 Y HA 0.057 4.609 4.550 0.003 0.000 0.286 67 Y C 2.733 178.614 175.900 -0.031 0.000 1.145 67 Y CA 2.335 60.417 58.100 -0.030 0.000 1.148 67 Y CB -0.258 38.164 38.460 -0.064 0.000 0.981 67 Y HN 0.367 nan 8.280 nan 0.000 0.507 68 I N 0.084 120.728 120.570 0.123 0.000 2.226 68 I HA -0.315 3.857 4.170 0.004 0.000 0.245 68 I C 2.667 178.732 176.117 -0.087 0.000 1.100 68 I CA 1.139 62.454 61.300 0.025 0.000 1.374 68 I CB -0.697 37.341 38.000 0.063 0.000 1.057 68 I HN 0.380 nan 8.210 nan 0.000 0.413 69 A N 0.048 122.833 122.820 -0.059 0.000 1.902 69 A HA -0.298 4.024 4.320 0.004 0.000 0.217 69 A C 2.273 179.794 177.584 -0.104 0.000 1.181 69 A CA 1.877 53.875 52.037 -0.066 0.000 0.623 69 A CB -0.727 18.254 19.000 -0.033 0.000 0.818 69 A HN 0.461 nan 8.150 nan 0.000 0.443 70 Q N -0.650 119.071 119.800 -0.131 0.000 2.061 70 Q HA -0.184 4.159 4.340 0.004 0.000 0.204 70 Q C 1.458 177.336 176.000 -0.203 0.000 0.984 70 Q CA 1.774 57.488 55.803 -0.149 0.000 0.846 70 Q CB 0.003 28.645 28.738 -0.160 0.000 0.902 70 Q HN 0.393 nan 8.270 nan 0.000 0.421 71 K N -0.132 120.082 120.400 -0.310 0.000 2.426 71 K HA 0.000 4.322 4.320 0.004 0.000 0.193 71 K C 1.762 178.214 176.600 -0.247 0.000 1.028 71 K CA 0.171 56.279 56.287 -0.299 0.000 1.047 71 K CB 0.186 32.434 32.500 -0.420 0.000 0.821 71 K HN 0.042 nan 8.250 nan 0.000 0.513 72 R N 2.347 122.723 120.500 -0.207 0.000 2.096 72 R HA -0.143 4.200 4.340 0.004 0.000 0.240 72 R C 1.153 177.310 176.300 -0.239 0.000 1.139 72 R CA 1.857 57.841 56.100 -0.193 0.000 0.952 72 R CB -0.475 29.746 30.300 -0.133 0.000 0.854 72 R HN 0.093 nan 8.270 nan 0.000 0.436 73 D N 0.109 120.378 120.400 -0.218 0.000 2.117 73 D HA -0.139 4.503 4.640 0.004 0.000 0.197 73 D C 1.771 177.877 176.300 -0.323 0.000 0.987 73 D CA 1.470 55.341 54.000 -0.215 0.000 0.829 73 D CB -0.172 40.538 40.800 -0.150 0.000 0.961 73 D HN 0.463 nan 8.370 nan 0.000 0.460 74 E N 0.498 120.426 120.200 -0.453 0.000 2.077 74 E HA -0.196 4.156 4.350 0.004 0.000 0.193 74 E C 2.081 178.076 176.600 -1.008 0.000 0.989 74 E CA 0.701 56.663 56.400 -0.729 0.000 0.800 74 E CB -0.074 29.099 29.700 -0.878 0.000 0.746 74 E HN 0.301 nan 8.360 nan 0.000 0.452 75 Q N 0.782 120.041 119.800 -0.901 0.000 2.061 75 Q HA -0.217 4.125 4.340 0.004 0.000 0.204 75 Q C 2.228 177.820 176.000 -0.680 0.000 0.984 75 Q CA 1.399 56.718 55.803 -0.807 0.000 0.846 75 Q CB -0.096 28.347 28.738 -0.491 0.000 0.902 75 Q HN 0.327 nan 8.270 nan 0.000 0.421 76 I N 0.581 120.891 120.570 -0.433 0.000 2.151 76 I HA -0.353 3.819 4.170 0.004 0.000 0.243 76 I C 2.358 178.351 176.117 -0.207 0.000 1.080 76 I CA 1.596 62.743 61.300 -0.255 0.000 1.339 76 I CB -0.318 37.577 38.000 -0.176 0.000 1.039 76 I HN 0.222 nan 8.210 nan 0.000 0.409 77 K N 0.740 120.987 120.400 -0.256 0.000 2.057 77 K HA -0.123 4.199 4.320 0.004 0.000 0.206 77 K C 2.296 178.801 176.600 -0.158 0.000 1.050 77 K CA 1.413 57.589 56.287 -0.184 0.000 0.935 77 K CB -0.264 32.117 32.500 -0.200 0.000 0.715 77 K HN 0.313 nan 8.250 nan 0.000 0.439 78 A N 1.276 123.929 122.820 -0.279 0.000 1.865 78 A HA -0.223 4.099 4.320 0.004 0.000 0.217 78 A C 1.809 179.449 177.584 0.094 0.000 1.191 78 A CA 1.584 53.539 52.037 -0.137 0.000 0.623 78 A CB -0.998 17.866 19.000 -0.227 0.000 0.826 78 A HN 0.388 nan 8.150 nan 0.000 0.444 79 H N -2.008 117.064 119.070 0.003 0.000 2.387 79 H HA -0.144 4.414 4.556 0.004 0.000 0.299 79 H C 2.390 177.846 175.328 0.214 0.000 1.090 79 H CA 1.354 57.485 56.048 0.137 0.000 1.332 79 H CB 0.141 29.819 29.762 -0.140 0.000 1.386 79 H HN 0.546 nan 8.280 nan 0.000 0.516 80 Q N 1.167 121.084 119.800 0.195 0.000 2.119 80 Q HA -0.084 4.258 4.340 0.004 0.000 0.201 80 Q C 2.207 178.268 176.000 0.102 0.000 0.972 80 Q CA 0.959 56.837 55.803 0.124 0.000 0.847 80 Q CB -0.246 28.522 28.738 0.050 0.000 0.903 80 Q HN 0.473 nan 8.270 nan 0.000 0.433 81 L N -0.953 120.321 121.223 0.084 0.000 2.042 81 L HA -0.203 4.139 4.340 0.004 0.000 0.210 81 L C 2.183 179.110 176.870 0.095 0.000 1.076 81 L CA 1.078 55.957 54.840 0.064 0.000 0.749 81 L CB -0.453 41.622 42.059 0.027 0.000 0.893 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 V N -0.155 119.840 119.914 0.133 0.000 2.307 82 V HA -0.276 3.846 4.120 0.004 0.000 0.245 82 V C 2.361 178.463 176.094 0.013 0.000 1.045 82 V CA 1.513 63.866 62.300 0.087 0.000 1.024 82 V CB -0.362 31.521 31.823 0.100 0.000 0.651 82 V HN 0.324 nan 8.190 nan 0.000 0.449 83 L N -0.084 121.162 121.223 0.040 0.000 2.012 83 L HA -0.224 4.118 4.340 0.004 0.000 0.210 83 L C 2.460 179.303 176.870 -0.045 0.000 1.073 83 L CA 1.816 56.631 54.840 -0.042 0.000 0.748 83 L CB -0.853 41.234 42.059 0.047 0.000 0.891 83 L HN 0.344 nan 8.230 nan 0.000 0.431 84 D N -1.201 119.208 120.400 0.015 0.000 2.123 84 D HA -0.237 4.405 4.640 0.004 0.000 0.196 84 D C 2.010 178.319 176.300 0.015 0.000 0.992 84 D CA 1.553 55.559 54.000 0.011 0.000 0.833 84 D CB -0.291 40.529 40.800 0.033 0.000 0.954 84 D HN 0.424 nan 8.370 nan 0.000 0.455 85 H N 0.339 119.383 119.070 -0.042 0.000 2.387 85 H HA 0.028 4.585 4.556 0.003 0.000 0.299 85 H C 1.782 177.068 175.328 -0.071 0.000 1.090 85 H CA 1.129 57.153 56.048 -0.040 0.000 1.332 85 H CB -0.212 29.536 29.762 -0.023 0.000 1.386 85 H HN 0.058 nan 8.280 nan 0.000 0.516 86 L N 0.228 121.365 121.223 -0.143 0.000 2.592 86 L HA 0.054 4.397 4.340 0.004 0.000 0.227 86 L C 0.269 176.996 176.870 -0.238 0.000 1.127 86 L CA 0.126 54.825 54.840 -0.236 0.000 0.884 86 L CB 0.107 42.028 42.059 -0.230 0.000 1.065 86 L HN 0.192 nan 8.230 nan 0.000 0.457 87 K N 0.123 120.412 120.400 -0.185 0.000 3.096 87 K HA -0.137 4.185 4.320 0.004 0.000 0.266 87 K C -0.601 175.888 176.600 -0.185 0.000 1.043 87 K CA 0.243 56.441 56.287 -0.149 0.000 0.758 87 K CB -2.229 30.195 32.500 -0.127 0.000 1.260 87 K HN 0.109 nan 8.250 nan 0.000 0.481 88 V N 0.967 120.741 119.914 -0.233 0.000 2.427 88 V HA 0.286 4.408 4.120 0.004 0.000 0.286 88 V C 0.314 176.333 176.094 -0.126 0.000 1.034 88 V CA -0.692 61.424 62.300 -0.306 0.000 0.893 88 V CB 2.008 33.506 31.823 -0.542 0.000 0.982 88 V HN 0.162 nan 8.190 nan 0.000 0.452 89 D N 4.283 124.649 120.400 -0.056 0.000 2.481 89 D HA 0.387 5.029 4.640 0.004 0.000 0.246 89 D C 0.035 176.359 176.300 0.040 0.000 1.109 89 D CA -0.321 53.678 54.000 -0.001 0.000 0.845 89 D CB 1.830 42.634 40.800 0.007 0.000 1.160 89 D HN 0.432 nan 8.370 nan 0.000 0.534 90 L N 2.962 124.211 121.223 0.042 0.000 2.818 90 L HA 0.064 4.406 4.340 0.004 0.000 0.243 90 L C 1.942 178.838 176.870 0.045 0.000 1.185 90 L CA -0.071 54.805 54.840 0.061 0.000 0.988 90 L CB 0.178 42.281 42.059 0.073 0.000 1.292 90 L HN 0.304 nan 8.230 nan 0.000 0.519 91 S N -0.986 114.734 115.700 0.034 0.000 2.453 91 S HA -0.017 4.456 4.470 0.004 0.000 0.231 91 S C 1.521 176.136 174.600 0.025 0.000 1.005 91 S CA 0.748 58.963 58.200 0.025 0.000 0.949 91 S CB -0.011 63.200 63.200 0.019 0.000 0.774 91 S HN 0.412 nan 8.310 nan 0.000 0.510 92 G N 1.518 110.335 108.800 0.029 0.000 2.593 92 G HA2 0.265 4.227 3.960 0.004 0.000 0.212 92 G HA3 0.265 4.227 3.960 0.004 0.000 0.212 92 G C -0.594 174.323 174.900 0.029 0.000 1.934 92 G CA -0.211 44.904 45.100 0.026 0.000 0.861 92 G HN 0.373 nan 8.290 nan 0.000 0.629 93 D N 0.945 121.365 120.400 0.033 0.000 2.304 93 D HA 0.492 5.134 4.640 0.004 0.000 0.250 93 D C 0.650 176.981 176.300 0.052 0.000 1.107 93 D CA 0.159 54.180 54.000 0.035 0.000 0.885 93 D CB 1.541 42.358 40.800 0.028 0.000 1.192 93 D HN 0.288 nan 8.370 nan 0.000 0.436 94 G N 0.781 109.611 108.800 0.050 0.000 2.736 94 G HA2 0.714 4.676 3.960 0.004 0.000 0.229 94 G HA3 0.714 4.676 3.960 0.004 0.000 0.229 94 G C -0.766 174.180 174.900 0.076 0.000 1.380 94 G CA -0.531 44.609 45.100 0.066 0.000 1.040 94 G HN 0.397 nan 8.290 nan 0.000 0.568 95 L N -0.387 120.886 121.223 0.083 0.000 2.422 95 L HA 0.482 4.824 4.340 0.004 0.000 0.264 95 L C -0.109 176.801 176.870 0.066 0.000 0.984 95 L CA -0.765 54.129 54.840 0.089 0.000 0.819 95 L CB 2.639 44.786 42.059 0.147 0.000 1.330 95 L HN 0.422 nan 8.230 nan 0.000 0.410 99 I N 5.965 126.139 120.570 -0.659 0.000 2.378 99 I HA 0.827 4.999 4.170 0.004 0.000 0.291 99 I C 0.302 176.057 176.117 -0.603 0.000 0.992 99 I CA -0.461 60.582 61.300 -0.428 0.000 1.154 99 I CB 1.283 39.140 38.000 -0.239 0.000 1.315 99 I HN 0.759 nan 8.210 nan 0.000 0.448 100 G N 3.171 111.819 108.800 -0.252 0.000 3.137 100 G HA2 0.776 4.738 3.960 0.004 0.000 0.196 100 G HA3 0.776 4.738 3.960 0.004 0.000 0.196 100 G C -0.244 174.607 174.900 -0.082 0.000 1.135 100 G CA -0.485 44.542 45.100 -0.122 0.000 0.803 100 G HN 1.054 nan 8.290 nan 0.000 0.619 101 G N -0.867 107.896 108.800 -0.061 0.000 2.733 101 G HA2 0.094 4.056 3.960 0.004 0.000 0.686 101 G HA3 0.094 4.056 3.960 0.004 0.000 0.686 101 G C -1.473 173.193 174.900 -0.389 0.000 1.373 101 G CA 0.221 45.125 45.100 -0.328 0.000 0.838 101 G HN 0.723 nan 8.290 nan 0.000 0.588 102 P HA 0.180 nan 4.420 nan 0.000 0.240 102 P C 1.093 178.231 177.300 -0.270 0.000 1.190 102 P CA 0.009 62.921 63.100 -0.314 0.000 0.781 102 P CB 0.276 31.820 31.700 -0.261 0.000 0.931 103 L N 1.316 122.318 121.223 -0.368 0.000 2.525 103 L HA 0.002 4.344 4.340 0.004 0.000 0.278 103 L C -0.077 176.588 176.870 -0.341 0.000 1.218 103 L CA 0.387 55.014 54.840 -0.356 0.000 0.878 103 L CB 0.291 42.129 42.059 -0.368 0.000 1.127 103 L HN -0.268 nan 8.230 nan 0.000 0.492 104 V N 7.951 127.612 119.914 -0.422 0.000 2.320 104 V HA 0.281 4.404 4.120 0.004 0.000 0.265 104 V C -1.986 173.722 176.094 -0.643 0.000 1.048 104 V CA -1.527 60.457 62.300 -0.527 0.000 0.865 104 V CB 0.655 32.037 31.823 -0.734 0.000 1.043 104 V HN 0.770 nan 8.190 nan 0.000 0.474 105 P HA 0.207 nan 4.420 nan 0.000 0.263 105 P C -0.243 176.416 177.300 -1.069 0.000 1.195 105 P CA 0.627 63.204 63.100 -0.871 0.000 0.762 105 P CB 0.659 31.787 31.700 -0.953 0.000 0.799 106 S N 2.065 117.247 115.700 -0.864 0.000 2.565 106 S HA 0.356 4.828 4.470 0.004 0.000 0.274 106 S C -0.788 173.725 174.600 -0.145 0.000 1.144 106 S CA -0.672 57.274 58.200 -0.424 0.000 0.849 106 S CB 0.733 63.820 63.200 -0.188 0.000 1.103 106 S HN 0.291 nan 8.310 nan 0.000 0.455 107 S N 1.681 117.433 115.700 0.086 0.000 2.563 107 S HA 0.434 4.907 4.470 0.004 0.000 0.294 107 S C 1.441 176.096 174.600 0.092 0.000 1.279 107 S CA 1.790 60.064 58.200 0.123 0.000 1.069 107 S CB -0.435 62.860 63.200 0.159 0.000 0.828 107 S HN 2.170 nan 8.310 nan 0.000 0.497 108 G N 4.000 112.836 108.800 0.059 0.000 2.232 108 G HA2 -0.217 3.745 3.960 0.004 0.000 0.226 108 G HA3 -0.217 3.745 3.960 0.004 0.000 0.226 108 G C 0.514 175.430 174.900 0.027 0.000 0.996 108 G CA 0.203 45.341 45.100 0.063 0.000 0.626 108 G HN 0.766 nan 8.290 nan 0.000 0.509 109 I N 2.199 122.749 120.570 -0.032 0.000 3.793 109 I HA 0.471 4.643 4.170 0.004 0.000 0.315 109 I C 1.899 177.940 176.117 -0.127 0.000 1.275 109 I CA 1.162 62.408 61.300 -0.090 0.000 1.214 109 I CB -0.112 37.769 38.000 -0.199 0.000 1.018 109 I HN 1.284 nan 8.210 nan 0.000 0.439 110 G N 0.637 109.374 108.800 -0.103 0.000 2.221 110 G HA2 -0.328 3.634 3.960 0.004 0.000 0.265 110 G HA3 -0.328 3.634 3.960 0.004 0.000 0.265 110 G C 1.238 176.042 174.900 -0.160 0.000 1.041 110 G CA 0.556 45.586 45.100 -0.116 0.000 0.807 110 G HN 0.627 nan 8.290 nan 0.000 0.502 111 A N 0.176 122.878 122.820 -0.197 0.000 1.969 111 A HA 0.189 4.511 4.320 0.004 0.000 0.218 111 A C 2.717 180.170 177.584 -0.218 0.000 1.169 111 A CA 2.439 54.342 52.037 -0.223 0.000 0.635 111 A CB -0.652 18.163 19.000 -0.308 0.000 0.810 111 A HN 1.789 nan 8.150 nan 0.000 0.445 112 S N 0.334 115.838 115.700 -0.327 0.000 2.368 112 S HA 0.003 4.475 4.470 0.004 0.000 0.225 112 S C 2.121 176.523 174.600 -0.331 0.000 1.030 112 S CA 1.373 59.199 58.200 -0.623 0.000 0.999 112 S CB -0.723 61.571 63.200 -1.510 0.000 0.844 112 S HN 0.893 nan 8.310 nan 0.000 0.459 113 A N 2.008 124.694 122.820 -0.224 0.000 1.902 113 A HA -0.019 4.303 4.320 0.004 0.000 0.217 113 A C 2.473 180.013 177.584 -0.074 0.000 1.181 113 A CA 1.991 53.961 52.037 -0.111 0.000 0.623 113 A CB -1.329 17.615 19.000 -0.093 0.000 0.818 113 A HN 0.626 nan 8.150 nan 0.000 0.443 114 S N 0.199 115.842 115.700 -0.095 0.000 2.383 114 S HA -0.203 4.270 4.470 0.004 0.000 0.229 114 S C 1.776 176.352 174.600 -0.040 0.000 1.030 114 S CA 1.395 59.547 58.200 -0.079 0.000 1.002 114 S CB -0.461 62.675 63.200 -0.106 0.000 0.829 114 S HN 0.729 nan 8.310 nan 0.000 0.467 115 D N 1.946 122.330 120.400 -0.026 0.000 2.088 115 D HA -0.131 4.512 4.640 0.004 0.000 0.191 115 D C 2.128 178.520 176.300 0.154 0.000 0.992 115 D CA 2.065 56.102 54.000 0.062 0.000 0.831 115 D CB -0.522 40.326 40.800 0.080 0.000 0.973 115 D HN 0.335 nan 8.370 nan 0.000 0.447 116 V N -1.002 119.012 119.914 0.166 0.000 2.626 116 V HA -0.103 4.019 4.120 0.004 0.000 0.252 116 V C 2.609 178.789 176.094 0.144 0.000 1.067 116 V CA 1.304 63.749 62.300 0.242 0.000 1.081 116 V CB -0.857 31.095 31.823 0.215 0.000 0.686 116 V HN 0.093 nan 8.190 nan 0.000 0.468 117 V N 1.179 121.124 119.914 0.051 0.000 2.270 117 V HA -0.153 3.969 4.120 0.004 0.000 0.245 117 V C 3.131 179.222 176.094 -0.005 0.000 1.043 117 V CA 2.289 64.582 62.300 -0.011 0.000 1.014 117 V CB -1.264 30.519 31.823 -0.068 0.000 0.645 117 V HN 0.627 nan 8.190 nan 0.000 0.447 118 A N -0.377 122.450 122.820 0.012 0.000 1.908 118 A HA -0.273 4.049 4.320 0.004 0.000 0.218 118 A C 2.147 179.795 177.584 0.107 0.000 1.181 118 A CA 2.184 54.235 52.037 0.023 0.000 0.627 118 A CB -0.774 18.244 19.000 0.030 0.000 0.818 118 A HN 0.495 nan 8.150 nan 0.000 0.445 119 F N 1.561 121.487 119.950 -0.041 0.000 2.069 119 F HA -0.156 4.374 4.527 0.004 0.000 0.298 119 F C 2.618 178.395 175.800 -0.038 0.000 1.113 119 F CA 1.588 59.551 58.000 -0.062 0.000 1.214 119 F CB -0.889 38.050 39.000 -0.102 0.000 0.978 119 F HN 0.221 nan 8.300 nan 0.000 0.474 120 S N 0.563 116.197 115.700 -0.109 0.000 2.370 120 S HA -0.211 4.261 4.470 0.004 0.000 0.226 120 S C 2.093 176.614 174.600 -0.131 0.000 1.033 120 S CA 1.417 59.501 58.200 -0.193 0.000 1.011 120 S CB -0.345 62.801 63.200 -0.091 0.000 0.852 120 S HN 0.387 nan 8.310 nan 0.000 0.457 121 R N 1.019 121.475 120.500 -0.074 0.000 2.073 121 R HA -0.030 4.313 4.340 0.004 0.000 0.234 121 R C 2.639 178.917 176.300 -0.036 0.000 1.134 121 R CA 1.325 57.390 56.100 -0.060 0.000 0.952 121 R CB -0.569 29.690 30.300 -0.068 0.000 0.850 121 R HN 0.423 nan 8.270 nan 0.000 0.433 122 A N 1.270 124.086 122.820 -0.006 0.000 1.902 122 A HA -0.121 4.202 4.320 0.004 0.000 0.217 122 A C 2.216 179.818 177.584 0.031 0.000 1.181 122 A CA 1.112 53.169 52.037 0.034 0.000 0.623 122 A CB -0.513 18.551 19.000 0.106 0.000 0.818 122 A HN 0.167 nan 8.150 nan 0.000 0.443 123 L N -0.796 120.399 121.223 -0.047 0.000 2.046 123 L HA -0.177 4.165 4.340 0.004 0.000 0.208 123 L C 2.922 179.836 176.870 0.073 0.000 1.077 123 L CA 1.538 56.371 54.840 -0.010 0.000 0.747 123 L CB -0.530 41.335 42.059 -0.323 0.000 0.896 123 L HN 0.495 nan 8.230 nan 0.000 0.432 124 S N -0.377 115.313 115.700 -0.016 0.000 2.370 124 S HA -0.290 4.183 4.470 0.004 0.000 0.226 124 S C 1.957 176.574 174.600 0.029 0.000 1.033 124 S CA 1.960 60.162 58.200 0.004 0.000 1.011 124 S CB -0.160 63.024 63.200 -0.027 0.000 0.852 124 S HN 0.482 nan 8.310 nan 0.000 0.457 125 E N -0.217 119.993 120.200 0.015 0.000 2.023 125 E HA -0.181 4.171 4.350 0.004 0.000 0.196 125 E C 2.155 178.754 176.600 -0.001 0.000 1.003 125 E CA 1.513 57.916 56.400 0.004 0.000 0.809 125 E CB -0.333 29.365 29.700 -0.004 0.000 0.755 125 E HN 0.494 nan 8.360 nan 0.000 0.449 126 L N -0.240 120.989 121.223 0.010 0.000 2.093 126 L HA -0.131 4.211 4.340 0.004 0.000 0.208 126 L C 1.566 178.286 176.870 -0.250 0.000 1.085 126 L CA 1.464 56.239 54.840 -0.107 0.000 0.755 126 L CB -0.139 41.855 42.059 -0.108 0.000 0.904 126 L HN 0.245 nan 8.230 nan 0.000 0.435 127 Y N -0.798 119.478 120.300 -0.041 0.000 2.466 127 Y HA 0.143 4.695 4.550 0.003 0.000 0.272 127 Y C 0.558 176.435 175.900 -0.038 0.000 1.169 127 Y CA -0.506 57.569 58.100 -0.041 0.000 1.285 127 Y CB 0.036 38.464 38.460 -0.053 0.000 1.078 127 Y HN 0.110 nan 8.280 nan 0.000 0.523 128 Q N 0.574 120.405 119.800 0.051 0.000 2.447 128 Q HA -0.234 4.108 4.340 0.004 0.000 0.348 128 Q C 0.549 176.567 176.000 0.031 0.000 1.421 128 Q CA 0.678 56.495 55.803 0.022 0.000 0.978 128 Q CB -1.617 27.120 28.738 -0.001 0.000 1.191 128 Q HN 0.661 nan 8.270 nan 0.000 0.371 129 L N -1.174 120.070 121.223 0.034 0.000 2.529 129 L HA 0.021 4.363 4.340 0.004 0.000 0.223 129 L C 0.551 177.420 176.870 -0.001 0.000 1.113 129 L CA 0.351 55.199 54.840 0.014 0.000 0.861 129 L CB -0.071 41.987 42.059 -0.001 0.000 1.012 129 L HN 0.449 nan 8.230 nan 0.000 0.461 130 N N 0.653 119.352 118.700 -0.001 0.000 2.714 130 N HA -0.193 4.550 4.740 0.004 0.000 0.252 130 N C -0.558 174.947 175.510 -0.009 0.000 1.014 130 N CA -0.115 52.931 53.050 -0.006 0.000 0.735 130 N CB -0.999 37.486 38.487 -0.003 0.000 0.924 130 N HN 0.027 nan 8.380 nan 0.000 0.540 131 L N 0.839 122.053 121.223 -0.015 0.000 2.525 131 L HA 0.058 4.400 4.340 0.004 0.000 0.278 131 L C 1.659 178.520 176.870 -0.015 0.000 1.218 131 L CA 0.611 55.442 54.840 -0.016 0.000 0.878 131 L CB 0.093 42.137 42.059 -0.025 0.000 1.127 131 L HN 0.319 nan 8.230 nan 0.000 0.492 132 T N -1.164 113.388 114.554 -0.004 0.000 2.754 132 T HA 0.150 4.502 4.350 0.004 0.000 0.286 132 T C 0.907 175.595 174.700 -0.020 0.000 0.997 132 T CA -0.655 61.446 62.100 0.002 0.000 0.982 132 T CB 0.626 69.508 68.868 0.025 0.000 1.027 132 T HN 0.529 nan 8.240 nan 0.000 0.529 133 D N -0.124 120.262 120.400 -0.023 0.000 2.117 133 D HA -0.105 4.537 4.640 0.004 0.000 0.197 133 D C 1.913 178.160 176.300 -0.089 0.000 0.987 133 D CA 1.498 55.419 54.000 -0.132 0.000 0.829 133 D CB -0.335 40.388 40.800 -0.129 0.000 0.961 133 D HN 0.883 nan 8.370 nan 0.000 0.460 134 E N 0.708 120.951 120.200 0.072 0.000 2.070 134 E HA -0.239 4.113 4.350 0.004 0.000 0.197 134 E C 1.795 178.424 176.600 0.047 0.000 1.004 134 E CA 1.271 57.734 56.400 0.105 0.000 0.805 134 E CB 0.066 29.833 29.700 0.111 0.000 0.744 134 E HN 0.294 nan 8.360 nan 0.000 0.451 135 E N -0.331 119.889 120.200 0.033 0.000 2.077 135 E HA -0.172 4.180 4.350 0.004 0.000 0.193 135 E C 2.187 178.805 176.600 0.030 0.000 0.989 135 E CA 1.360 57.786 56.400 0.044 0.000 0.800 135 E CB 0.097 29.816 29.700 0.032 0.000 0.746 135 E HN 0.145 nan 8.360 nan 0.000 0.452 136 V N 1.718 121.617 119.914 -0.025 0.000 2.287 136 V HA -0.288 3.834 4.120 0.004 0.000 0.248 136 V C 2.151 178.212 176.094 -0.056 0.000 1.053 136 V CA 1.970 64.237 62.300 -0.056 0.000 1.027 136 V CB -0.627 31.128 31.823 -0.112 0.000 0.646 136 V HN 0.294 nan 8.190 nan 0.000 0.447 137 N N 0.094 118.748 118.700 -0.077 0.000 2.104 137 N HA -0.176 4.566 4.740 0.004 0.000 0.190 137 N C 1.618 177.144 175.510 0.027 0.000 1.024 137 N CA 1.543 54.566 53.050 -0.044 0.000 0.853 137 N CB -0.359 38.115 38.487 -0.023 0.000 1.008 137 N HN 0.390 nan 8.380 nan 0.000 0.424 138 L N -0.036 121.203 121.223 0.028 0.000 2.046 138 L HA -0.033 4.309 4.340 0.004 0.000 0.208 138 L C 2.381 179.215 176.870 -0.061 0.000 1.077 138 L CA 1.556 56.414 54.840 0.030 0.000 0.747 138 L CB -1.101 40.987 42.059 0.049 0.000 0.896 138 L HN 0.143 nan 8.230 nan 0.000 0.432 139 S N -0.988 114.668 115.700 -0.074 0.000 2.368 139 S HA -0.167 4.305 4.470 0.004 0.000 0.225 139 S C 2.152 176.702 174.600 -0.082 0.000 1.030 139 S CA 1.185 59.289 58.200 -0.160 0.000 0.999 139 S CB -0.404 62.815 63.200 0.032 0.000 0.844 139 S HN 0.625 nan 8.310 nan 0.000 0.459 140 A N 0.533 123.347 122.820 -0.009 0.000 1.902 140 A HA -0.028 4.294 4.320 0.004 0.000 0.217 140 A C 1.981 179.588 177.584 0.039 0.000 1.181 140 A CA 1.652 53.703 52.037 0.024 0.000 0.623 140 A CB -1.122 17.886 19.000 0.013 0.000 0.818 140 A HN 0.661 nan 8.150 nan 0.000 0.443 141 F N 0.572 120.478 119.950 -0.073 0.000 2.126 141 F HA -0.161 4.369 4.527 0.006 0.000 0.299 141 F C 2.238 178.003 175.800 -0.057 0.000 1.096 141 F CA 1.907 59.875 58.000 -0.053 0.000 1.255 141 F CB -0.213 38.761 39.000 -0.043 0.000 0.997 141 F HN 0.034 nan 8.300 nan 0.000 0.479 142 V N 0.058 119.937 119.914 -0.057 0.000 2.358 142 V HA -0.218 3.904 4.120 0.004 0.000 0.246 142 V C 2.693 178.709 176.094 -0.130 0.000 1.047 142 V CA 1.983 64.198 62.300 -0.142 0.000 1.035 142 V CB -1.476 30.198 31.823 -0.248 0.000 0.658 142 V HN 0.527 nan 8.190 nan 0.000 0.452 143 G N -0.985 107.776 108.800 -0.065 0.000 2.408 143 G HA2 -0.176 3.786 3.960 0.004 0.000 0.217 143 G HA3 -0.176 3.786 3.960 0.004 0.000 0.217 143 G C 1.422 176.338 174.900 0.027 0.000 1.150 143 G CA 0.326 45.438 45.100 0.020 0.000 0.776 143 G HN 0.440 nan 8.290 nan 0.000 0.542 144 E N 0.862 121.048 120.200 -0.023 0.000 2.331 144 E HA -0.098 4.254 4.350 0.004 0.000 0.199 144 E C 2.621 179.183 176.600 -0.063 0.000 1.008 144 E CA 0.785 57.176 56.400 -0.014 0.000 0.843 144 E CB -0.448 29.172 29.700 -0.133 0.000 0.761 144 E HN 0.403 nan 8.360 nan 0.000 0.507 145 G N 0.482 109.188 108.800 -0.158 0.000 2.498 145 G HA2 -0.184 3.778 3.960 0.004 0.000 0.219 145 G HA3 -0.184 3.778 3.960 0.004 0.000 0.219 145 G C 1.509 176.364 174.900 -0.075 0.000 1.119 145 G CA 0.786 45.803 45.100 -0.138 0.000 0.766 145 G HN 0.379 nan 8.290 nan 0.000 0.552 146 G N -0.981 107.773 108.800 -0.077 0.000 2.623 146 G HA2 0.204 4.167 3.960 0.004 0.000 0.214 146 G HA3 0.204 4.167 3.960 0.004 0.000 0.214 146 G C 0.291 175.013 174.900 -0.297 0.000 1.138 146 G CA -0.247 44.746 45.100 -0.178 0.000 0.794 146 G HN 0.368 nan 8.290 nan 0.000 0.535 147 Y N 0.280 120.488 120.300 -0.155 0.000 2.354 147 Y HA 0.384 4.936 4.550 0.004 0.000 0.322 147 Y C 0.607 176.444 175.900 -0.105 0.000 1.253 147 Y CA -1.199 56.780 58.100 -0.201 0.000 1.272 147 Y CB 0.652 39.016 38.460 -0.159 0.000 1.255 147 Y HN 0.055 nan 8.280 nan 0.000 0.500 148 H N 1.016 120.151 119.070 0.109 0.000 3.107 148 H HA 0.025 4.583 4.556 0.004 0.000 0.301 148 H C 0.545 175.893 175.328 0.034 0.000 0.981 148 H CA -0.025 56.048 56.048 0.042 0.000 1.443 148 H CB -0.050 29.732 29.762 0.033 0.000 1.479 148 H HN 0.865 nan 8.280 nan 0.000 0.564 149 G N 3.020 111.909 108.800 0.148 0.000 2.484 149 G HA2 0.311 4.274 3.960 0.004 0.000 0.235 149 G HA3 0.311 4.274 3.960 0.004 0.000 0.235 149 G C -0.234 174.706 174.900 0.066 0.000 1.282 149 G CA -0.164 44.980 45.100 0.073 0.000 0.857 149 G HN 0.692 nan 8.290 nan 0.000 0.571 150 T N 0.116 114.702 114.554 0.055 0.000 2.916 150 T HA 0.587 4.939 4.350 0.004 0.000 0.305 150 T C -2.988 171.734 174.700 0.037 0.000 1.119 150 T CA -1.372 60.750 62.100 0.036 0.000 1.008 150 T CB 2.023 70.919 68.868 0.046 0.000 1.129 150 T HN 0.368 nan 8.240 nan 0.000 0.480 151 P HA 0.282 nan 4.420 nan 0.000 0.276 151 P C 0.890 178.314 177.300 0.208 0.000 1.264 151 P CA -0.527 62.581 63.100 0.014 0.000 0.769 151 P CB 0.856 32.413 31.700 -0.239 0.000 0.840 152 S N 2.001 117.831 115.700 0.218 0.000 2.414 152 S HA 0.130 4.602 4.470 0.004 0.000 0.227 152 S C 1.560 176.383 174.600 0.371 0.000 1.022 152 S CA 0.833 59.204 58.200 0.285 0.000 0.958 152 S CB -0.620 62.737 63.200 0.262 0.000 0.797 152 S HN 0.662 nan 8.310 nan 0.000 0.493 153 G N 0.512 109.512 108.800 0.332 0.000 2.316 153 G HA2 -0.114 3.848 3.960 0.004 0.000 0.203 153 G HA3 -0.114 3.848 3.960 0.004 0.000 0.203 153 G C 1.074 175.907 174.900 -0.111 0.000 0.999 153 G CA 0.128 45.394 45.100 0.277 0.000 0.649 153 G HN 1.062 nan 8.290 nan 0.000 0.489 154 A N 0.603 123.323 122.820 -0.167 0.000 1.969 154 A HA 0.164 4.486 4.320 0.004 0.000 0.218 154 A C 1.887 179.307 177.584 -0.273 0.000 1.169 154 A CA 2.475 54.257 52.037 -0.424 0.000 0.635 154 A CB -0.350 18.288 19.000 -0.603 0.000 0.810 154 A HN 0.376 nan 8.150 nan 0.000 0.445 155 D N 0.385 120.697 120.400 -0.146 0.000 2.091 155 D HA -0.140 4.502 4.640 0.004 0.000 0.199 155 D C 2.007 178.247 176.300 -0.099 0.000 0.980 155 D CA 1.469 55.408 54.000 -0.101 0.000 0.831 155 D CB -0.471 40.284 40.800 -0.075 0.000 0.987 155 D HN 0.717 nan 8.370 nan 0.000 0.460 156 N N 0.358 119.011 118.700 -0.077 0.000 2.166 156 N HA -0.129 4.613 4.740 0.004 0.000 0.186 156 N C 1.496 176.948 175.510 -0.098 0.000 1.019 156 N CA 1.277 54.293 53.050 -0.056 0.000 0.856 156 N CB -0.720 37.783 38.487 0.026 0.000 0.993 156 N HN 0.080 nan 8.380 nan 0.000 0.426 157 T N 1.201 115.627 114.554 -0.213 0.000 2.777 157 T HA 0.063 4.415 4.350 0.004 0.000 0.266 157 T C 2.231 176.910 174.700 -0.036 0.000 1.040 157 T CA 1.434 63.410 62.100 -0.207 0.000 1.141 157 T CB -0.362 68.017 68.868 -0.814 0.000 0.868 157 T HN 0.496 nan 8.240 nan 0.000 0.444 158 A N 1.527 124.284 122.820 -0.105 0.000 1.902 158 A HA 0.154 4.476 4.320 0.004 0.000 0.217 158 A C 2.641 180.271 177.584 0.077 0.000 1.181 158 A CA 1.823 53.856 52.037 -0.007 0.000 0.623 158 A CB -1.119 17.860 19.000 -0.034 0.000 0.818 158 A HN 0.497 nan 8.150 nan 0.000 0.443 159 A N -1.171 121.669 122.820 0.033 0.000 1.933 159 A HA -0.075 4.247 4.320 0.004 0.000 0.218 159 A C 2.296 179.912 177.584 0.054 0.000 1.175 159 A CA 2.305 54.377 52.037 0.058 0.000 0.628 159 A CB -1.108 17.874 19.000 -0.030 0.000 0.814 159 A HN 0.436 nan 8.150 nan 0.000 0.444 160 T N -1.684 112.844 114.554 -0.044 0.000 2.732 160 T HA -0.062 4.291 4.350 0.004 0.000 0.261 160 T C 1.599 176.184 174.700 -0.193 0.000 1.040 160 T CA 1.775 63.740 62.100 -0.224 0.000 1.145 160 T CB -0.327 68.262 68.868 -0.465 0.000 0.866 160 T HN 0.592 nan 8.240 nan 0.000 0.427 161 Y N 0.732 121.086 120.300 0.091 0.000 2.503 161 Y HA 0.409 4.962 4.550 0.004 0.000 0.277 161 Y C 1.779 177.692 175.900 0.021 0.000 1.102 161 Y CA -0.012 58.128 58.100 0.066 0.000 1.261 161 Y CB -0.362 38.095 38.460 -0.005 0.000 1.096 161 Y HN 0.392 nan 8.280 nan 0.000 0.546 162 G N 0.120 108.980 108.800 0.101 0.000 2.806 162 G HA2 0.170 4.132 3.960 0.004 0.000 0.236 162 G HA3 0.170 4.132 3.960 0.004 0.000 0.236 162 G C 0.458 175.272 174.900 -0.143 0.000 1.387 162 G CA -0.106 44.817 45.100 -0.296 0.000 0.884 162 G HN 1.220 nan 8.290 nan 0.000 0.560 163 G N -1.991 106.692 108.800 -0.194 0.000 2.693 163 G HA2 0.150 4.112 3.960 0.004 0.000 0.226 163 G HA3 0.150 4.112 3.960 0.004 0.000 0.226 163 G C 0.084 174.965 174.900 -0.033 0.000 1.354 163 G CA 0.024 45.073 45.100 -0.084 0.000 0.873 163 G HN 1.608 nan 8.290 nan 0.000 0.562 164 L N 0.004 121.225 121.223 -0.002 0.000 2.334 164 L HA 0.725 5.068 4.340 0.004 0.000 0.277 164 L C 0.520 177.411 176.870 0.035 0.000 1.075 164 L CA -0.558 54.288 54.840 0.011 0.000 0.804 164 L CB 1.164 43.213 42.059 -0.017 0.000 1.174 164 L HN 0.485 nan 8.230 nan 0.000 0.438 165 I N 3.371 123.984 120.570 0.072 0.000 2.571 165 I HA 0.207 4.380 4.170 0.004 0.000 0.289 165 I C -0.932 175.295 176.117 0.185 0.000 1.115 165 I CA -0.651 60.718 61.300 0.115 0.000 1.045 165 I CB 2.608 40.677 38.000 0.114 0.000 1.238 165 I HN 0.329 nan 8.210 nan 0.000 0.424 166 L N 7.732 129.056 121.223 0.169 0.000 2.313 166 L HA 0.312 4.654 4.340 0.004 0.000 0.282 166 L C -1.094 175.934 176.870 0.263 0.000 1.092 166 L CA 0.154 55.096 54.840 0.171 0.000 0.831 166 L CB 0.341 42.450 42.059 0.083 0.000 1.159 166 L HN 0.518 nan 8.230 nan 0.000 0.442 167 Y N 6.719 127.082 120.300 0.104 0.000 2.338 167 Y HA 0.699 5.251 4.550 0.003 0.000 0.333 167 Y C -0.737 175.124 175.900 -0.066 0.000 0.968 167 Y CA -0.985 57.121 58.100 0.010 0.000 1.123 167 Y CB 0.731 39.343 38.460 0.253 0.000 1.165 167 Y HN 0.758 nan 8.280 nan 0.000 0.452 168 R N 3.771 124.169 120.500 -0.171 0.000 2.668 168 R HA 0.545 4.887 4.340 0.004 0.000 0.272 168 R C -1.830 174.361 176.300 -0.182 0.000 1.019 168 R CA -1.326 54.634 56.100 -0.233 0.000 0.894 168 R CB 1.350 31.587 30.300 -0.105 0.000 1.228 168 R HN 0.622 nan 8.270 nan 0.000 0.460 169 R N 1.800 122.218 120.500 -0.135 0.000 2.351 169 R HA 0.111 4.453 4.340 0.004 0.000 0.321 169 R C -0.929 175.349 176.300 -0.038 0.000 1.182 169 R CA 0.132 56.195 56.100 -0.061 0.000 1.011 169 R CB 0.424 30.709 30.300 -0.025 0.000 1.048 169 R HN 0.622 nan 8.270 nan 0.000 0.490 170 Q N 1.728 121.498 119.800 -0.049 0.000 2.284 170 Q HA 0.272 4.614 4.340 0.004 0.000 0.269 170 Q C -0.560 175.422 176.000 -0.030 0.000 1.026 170 Q CA -0.603 55.181 55.803 -0.031 0.000 0.831 170 Q CB 1.245 29.962 28.738 -0.036 0.000 1.322 170 Q HN 0.353 nan 8.270 nan 0.000 0.419 171 N N 1.745 120.436 118.700 -0.016 0.000 2.354 171 N HA 0.147 4.889 4.740 0.004 0.000 0.179 171 N C 0.638 176.146 175.510 -0.003 0.000 1.021 171 N CA 1.231 54.278 53.050 -0.006 0.000 0.887 171 N CB 0.513 38.999 38.487 -0.002 0.000 0.974 171 N HN 0.638 nan 8.380 nan 0.000 0.437 172 G N -0.607 108.190 108.800 -0.005 0.000 4.765 172 G HA2 0.208 4.170 3.960 0.004 0.000 0.276 172 G HA3 0.208 4.170 3.960 0.004 0.000 0.276 172 G C -0.245 174.656 174.900 0.002 0.000 0.986 172 G CA -0.396 44.704 45.100 0.000 0.000 0.755 172 G HN 0.336 nan 8.290 nan 0.000 0.391 173 K N -1.303 119.093 120.400 -0.007 0.000 2.469 173 K HA 0.735 5.058 4.320 0.004 0.000 0.268 173 K C -0.640 175.941 176.600 -0.032 0.000 1.027 173 K CA -0.663 55.622 56.287 -0.005 0.000 0.893 173 K CB 0.987 33.482 32.500 -0.009 0.000 1.460 173 K HN -0.128 nan 8.250 nan 0.000 0.449 174 S N 0.556 116.240 115.700 -0.027 0.000 2.516 174 S HA 0.220 4.692 4.470 0.004 0.000 0.282 174 S C -0.557 173.852 174.600 -0.319 0.000 1.286 174 S CA -0.665 57.446 58.200 -0.148 0.000 1.066 174 S CB 0.463 63.648 63.200 -0.024 0.000 0.884 174 S HN 0.324 nan 8.310 nan 0.000 0.491 175 V N 4.920 124.549 119.914 -0.475 0.000 2.540 175 V HA 0.567 4.689 4.120 0.004 0.000 0.302 175 V C -1.015 174.759 176.094 -0.534 0.000 1.035 175 V CA -0.597 61.492 62.300 -0.352 0.000 0.873 175 V CB 1.287 33.021 31.823 -0.147 0.000 0.992 175 V HN 0.789 nan 8.190 nan 0.000 0.428 176 F N 4.504 124.479 119.950 0.042 0.000 2.540 176 F HA 0.721 5.249 4.527 0.002 0.000 0.317 176 F C 0.174 175.950 175.800 -0.040 0.000 1.104 176 F CA -0.759 57.253 58.000 0.021 0.000 0.913 176 F CB 2.074 41.065 39.000 -0.016 0.000 1.170 176 F HN 0.355 nan 8.300 nan 0.000 0.450 177 K N 2.094 122.580 120.400 0.142 0.000 2.502 177 K HA 0.601 4.923 4.320 0.004 0.000 0.257 177 K C -3.403 173.213 176.600 0.027 0.000 0.938 177 K CA -2.120 54.190 56.287 0.038 0.000 0.819 177 K CB 2.465 34.976 32.500 0.019 0.000 1.333 177 K HN 0.152 nan 8.250 nan 0.000 0.434 178 P HA 0.254 nan 4.420 nan 0.000 0.274 178 P C -0.602 176.708 177.300 0.016 0.000 1.231 178 P CA -0.295 62.797 63.100 -0.012 0.000 0.790 178 P CB 0.716 32.394 31.700 -0.037 0.000 0.951 179 I N 1.222 121.811 120.570 0.030 0.000 2.382 179 I HA 0.343 4.515 4.170 0.004 0.000 0.286 179 I C 0.574 176.734 176.117 0.073 0.000 1.002 179 I CA -1.022 60.303 61.300 0.042 0.000 1.135 179 I CB 1.541 39.559 38.000 0.029 0.000 1.288 179 I HN 0.320 nan 8.210 nan 0.000 0.448 180 A N 7.126 129.993 122.820 0.078 0.000 2.488 180 A HA 0.480 4.802 4.320 0.004 0.000 0.249 180 A C -0.895 176.815 177.584 0.209 0.000 1.083 180 A CA 0.506 52.604 52.037 0.101 0.000 0.768 180 A CB 0.036 19.072 19.000 0.059 0.000 1.017 180 A HN 0.663 nan 8.150 nan 0.000 0.496 181 F N 0.656 120.602 119.950 -0.007 0.000 2.615 181 F HA 0.365 4.893 4.527 0.002 0.000 0.312 181 F C 0.462 176.257 175.800 -0.009 0.000 1.119 181 F CA -0.472 57.525 58.000 -0.005 0.000 0.979 181 F CB 1.873 40.872 39.000 -0.002 0.000 1.266 181 F HN 0.639 nan 8.300 nan 0.000 0.444 182 Q N 3.155 122.547 119.800 -0.680 0.000 2.198 182 Q HA 0.250 4.592 4.340 0.004 0.000 0.209 182 Q C -0.677 175.041 176.000 -0.470 0.000 0.848 182 Q CA 0.020 55.567 55.803 -0.426 0.000 0.974 182 Q CB 1.108 29.674 28.738 -0.286 0.000 1.115 182 Q HN 0.560 nan 8.270 nan 0.000 0.494 183 Q N 0.381 119.731 119.800 -0.751 0.000 2.375 183 Q HA 0.391 4.734 4.340 0.004 0.000 0.271 183 Q C -0.989 174.999 176.000 -0.020 0.000 1.074 183 Q CA -0.731 54.857 55.803 -0.357 0.000 0.808 183 Q CB 2.485 31.001 28.738 -0.370 0.000 1.327 183 Q HN 0.075 nan 8.270 nan 0.000 0.441 184 R N 1.550 122.030 120.500 -0.033 0.000 2.590 184 R HA 0.170 4.512 4.340 0.004 0.000 0.274 184 R C -0.987 175.261 176.300 -0.086 0.000 1.061 184 R CA -0.231 55.795 56.100 -0.125 0.000 1.081 184 R CB 0.399 30.477 30.300 -0.370 0.000 0.984 184 R HN 0.306 nan 8.270 nan 0.000 0.448 185 L N 5.659 126.835 121.223 -0.079 0.000 2.265 185 L HA 0.261 4.603 4.340 0.004 0.000 0.289 185 L C -0.969 175.827 176.870 -0.125 0.000 1.033 185 L CA -0.270 54.562 54.840 -0.014 0.000 0.814 185 L CB 0.932 43.012 42.059 0.034 0.000 1.203 185 L HN 0.527 nan 8.230 nan 0.000 0.423 186 Y N 4.793 125.155 120.300 0.103 0.000 2.477 186 Y HA 0.440 4.993 4.550 0.005 0.000 0.349 186 Y C 0.083 176.034 175.900 0.085 0.000 0.977 186 Y CA -0.280 57.874 58.100 0.091 0.000 1.214 186 Y CB 0.536 39.041 38.460 0.075 0.000 1.124 186 Y HN 0.358 nan 8.280 nan 0.000 0.521 187 L N 4.170 125.518 121.223 0.209 0.000 2.325 187 L HA 0.640 4.982 4.340 0.004 0.000 0.278 187 L C -0.661 176.294 176.870 0.141 0.000 1.023 187 L CA -1.234 53.705 54.840 0.165 0.000 0.811 187 L CB 1.624 43.787 42.059 0.172 0.000 1.249 187 L HN 0.224 nan 8.230 nan 0.000 0.431 188 V N 3.619 123.589 119.914 0.093 0.000 2.384 188 V HA 0.394 4.516 4.120 0.004 0.000 0.287 188 V C -0.035 176.091 176.094 0.055 0.000 1.020 188 V CA -0.584 61.740 62.300 0.041 0.000 0.850 188 V CB 1.958 33.782 31.823 0.002 0.000 0.987 188 V HN 0.425 nan 8.190 nan 0.000 0.436 189 V N 5.642 125.599 119.914 0.072 0.000 2.513 189 V HA 0.595 4.717 4.120 0.004 0.000 0.299 189 V C -0.261 175.879 176.094 0.076 0.000 1.035 189 V CA -0.604 61.799 62.300 0.171 0.000 0.889 189 V CB 2.074 34.130 31.823 0.388 0.000 0.988 189 V HN 0.589 nan 8.190 nan 0.000 0.440 190 V N 2.921 122.852 119.914 0.028 0.000 2.531 190 V HA 0.728 4.850 4.120 0.004 0.000 0.301 190 V C 0.540 176.589 176.094 -0.074 0.000 1.034 190 V CA -0.438 61.762 62.300 -0.166 0.000 0.865 190 V CB 1.907 33.654 31.823 -0.128 0.000 0.995 190 V HN 0.982 nan 8.190 nan 0.000 0.424 191 G N 1.468 110.136 108.800 -0.220 0.000 2.348 191 G HA2 0.472 4.434 3.960 0.004 0.000 0.312 191 G HA3 0.472 4.434 3.960 0.004 0.000 0.312 191 G C 0.841 175.805 174.900 0.106 0.000 1.126 191 G CA 0.366 45.536 45.100 0.117 0.000 0.865 191 G HN 0.844 nan 8.290 nan 0.000 0.474 192 T N -1.102 113.531 114.554 0.131 0.000 3.054 192 T HA 0.266 4.618 4.350 0.004 0.000 0.259 192 T C 1.946 176.702 174.700 0.094 0.000 1.092 192 T CA 1.097 63.236 62.100 0.064 0.000 1.121 192 T CB 0.110 69.017 68.868 0.066 0.000 0.912 192 T HN 1.927 nan 8.240 nan 0.000 0.489 193 G N 1.454 110.396 108.800 0.237 0.000 2.179 193 G HA2 -0.199 3.764 3.960 0.004 0.000 0.260 193 G HA3 -0.199 3.764 3.960 0.004 0.000 0.260 193 G C -0.011 174.997 174.900 0.181 0.000 0.977 193 G CA 0.135 45.407 45.100 0.287 0.000 0.641 193 G HN 0.671 nan 8.290 nan 0.000 0.533 194 I N 0.792 121.447 120.570 0.143 0.000 2.354 194 I HA 0.334 4.507 4.170 0.004 0.000 0.292 194 I C 0.065 176.252 176.117 0.116 0.000 0.989 194 I CA -1.087 60.278 61.300 0.108 0.000 1.188 194 I CB 1.490 39.538 38.000 0.080 0.000 1.342 194 I HN 0.007 nan 8.210 nan 0.000 0.457 195 N N 4.419 123.182 118.700 0.105 0.000 2.499 195 N HA 0.625 5.367 4.740 0.004 0.000 0.281 195 N C -0.943 174.618 175.510 0.086 0.000 1.098 195 N CA -0.122 52.989 53.050 0.103 0.000 0.979 195 N CB 1.510 40.054 38.487 0.096 0.000 1.121 195 N HN 0.755 nan 8.380 nan 0.000 0.466 196 A N 1.549 124.422 122.820 0.089 0.000 2.401 196 A HA 0.525 4.848 4.320 0.004 0.000 0.310 196 A C -0.590 177.040 177.584 0.078 0.000 1.075 196 A CA -0.737 51.348 52.037 0.080 0.000 0.746 196 A CB 1.062 20.115 19.000 0.088 0.000 1.277 196 A HN 0.515 nan 8.150 nan 0.000 0.425 197 S N 1.315 117.055 115.700 0.067 0.000 2.415 197 S HA 0.306 4.778 4.470 0.004 0.000 0.313 197 S C 1.228 175.872 174.600 0.074 0.000 1.067 197 S CA 0.084 58.321 58.200 0.062 0.000 1.099 197 S CB -0.204 63.020 63.200 0.040 0.000 0.991 197 S HN 0.699 nan 8.310 nan 0.000 0.491 198 T N 5.099 119.699 114.554 0.077 0.000 2.592 198 T HA -0.235 4.117 4.350 0.004 0.000 0.267 198 T C 2.153 176.904 174.700 0.085 0.000 1.060 198 T CA 2.079 64.226 62.100 0.078 0.000 1.167 198 T CB -0.760 68.142 68.868 0.057 0.000 0.863 198 T HN 0.833 nan 8.240 nan 0.000 0.431 199 A N 1.517 124.379 122.820 0.070 0.000 1.892 199 A HA -0.240 4.082 4.320 0.004 0.000 0.218 199 A C 2.216 179.846 177.584 0.077 0.000 1.188 199 A CA 2.484 54.564 52.037 0.071 0.000 0.631 199 A CB -0.693 18.336 19.000 0.049 0.000 0.822 199 A HN 0.599 nan 8.150 nan 0.000 0.447 200 K N -0.530 119.908 120.400 0.063 0.000 2.057 200 K HA -0.077 4.245 4.320 0.004 0.000 0.207 200 K C 1.741 178.381 176.600 0.066 0.000 1.049 200 K CA 1.653 57.973 56.287 0.055 0.000 0.931 200 K CB -0.258 32.265 32.500 0.039 0.000 0.714 200 K HN 0.225 nan 8.250 nan 0.000 0.440 201 V N 0.679 120.646 119.914 0.087 0.000 2.323 201 V HA -0.187 3.935 4.120 0.004 0.000 0.244 201 V C 2.322 178.484 176.094 0.113 0.000 1.041 201 V CA 1.353 63.706 62.300 0.089 0.000 1.025 201 V CB -0.085 31.820 31.823 0.138 0.000 0.656 201 V HN 0.166 nan 8.190 nan 0.000 0.451 202 V N 1.053 121.078 119.914 0.184 0.000 2.392 202 V HA -0.249 3.873 4.120 0.004 0.000 0.249 202 V C 2.320 178.478 176.094 0.107 0.000 1.059 202 V CA 2.132 64.529 62.300 0.162 0.000 1.051 202 V CB -0.811 31.085 31.823 0.121 0.000 0.658 202 V HN 0.599 nan 8.190 nan 0.000 0.455 203 N N -0.033 118.758 118.700 0.153 0.000 2.216 203 N HA -0.129 4.614 4.740 0.004 0.000 0.183 203 N C 1.524 177.104 175.510 0.116 0.000 1.017 203 N CA 1.323 54.487 53.050 0.190 0.000 0.861 203 N CB -0.404 38.161 38.487 0.130 0.000 0.986 203 N HN 0.449 nan 8.380 nan 0.000 0.428 204 D N 0.704 121.140 120.400 0.060 0.000 2.123 204 D HA -0.095 4.548 4.640 0.004 0.000 0.196 204 D C 2.043 178.343 176.300 0.001 0.000 0.992 204 D CA 0.594 54.608 54.000 0.022 0.000 0.833 204 D CB -0.217 40.583 40.800 -0.001 0.000 0.954 204 D HN 0.021 nan 8.370 nan 0.000 0.455 205 V N 0.885 120.783 119.914 -0.027 0.000 2.358 205 V HA -0.216 3.906 4.120 0.004 0.000 0.246 205 V C 2.274 178.301 176.094 -0.112 0.000 1.047 205 V CA 1.419 63.678 62.300 -0.068 0.000 1.035 205 V CB -0.511 31.259 31.823 -0.089 0.000 0.658 205 V HN 0.319 nan 8.190 nan 0.000 0.452 206 H N 0.479 119.543 119.070 -0.009 0.000 2.319 206 H HA -0.059 4.499 4.556 0.003 0.000 0.299 206 H C 1.686 176.954 175.328 -0.100 0.000 1.092 206 H CA 1.335 57.355 56.048 -0.046 0.000 1.302 206 H CB -0.018 29.742 29.762 -0.003 0.000 1.373 206 H HN 0.414 nan 8.280 nan 0.000 0.497 210 Q N 0.929 120.673 119.800 -0.093 0.000 2.181 210 Q HA -0.158 4.184 4.340 0.004 0.000 0.205 210 Q C 1.522 177.512 176.000 -0.017 0.000 0.980 210 Q CA 1.828 57.607 55.803 -0.040 0.000 0.862 210 Q CB 0.085 28.808 28.738 -0.026 0.000 0.905 210 Q HN 0.400 nan 8.270 nan 0.000 0.429 211 Q N -0.384 119.410 119.800 -0.009 0.000 2.354 211 Q HA -0.002 4.340 4.340 0.004 0.000 0.203 211 Q C 0.153 176.165 176.000 0.021 0.000 0.933 211 Q CA 0.536 56.343 55.803 0.007 0.000 0.901 211 Q CB 0.642 29.387 28.738 0.011 0.000 1.007 211 Q HN 0.299 nan 8.270 nan 0.000 0.495 212 Q N -0.447 119.374 119.800 0.035 0.000 3.394 212 Q HA 0.170 4.512 4.340 0.004 0.000 0.285 212 Q C -2.293 173.763 176.000 0.093 0.000 0.866 212 Q CA -1.331 54.511 55.803 0.065 0.000 0.844 212 Q CB 1.410 30.201 28.738 0.087 0.000 1.472 212 Q HN 0.052 nan 8.270 nan 0.000 0.401 213 P HA -0.168 nan 4.420 nan 0.000 0.215 213 P C 1.315 178.683 177.300 0.113 0.000 1.153 213 P CA 0.929 64.071 63.100 0.070 0.000 0.853 213 P CB 0.377 32.097 31.700 0.034 0.000 0.788 214 V N -0.432 119.533 119.914 0.086 0.000 2.488 214 V HA -0.201 3.921 4.120 0.004 0.000 0.246 214 V C 2.704 178.856 176.094 0.097 0.000 1.046 214 V CA 1.616 63.965 62.300 0.082 0.000 1.053 214 V CB -1.199 30.656 31.823 0.054 0.000 0.679 214 V HN 0.139 nan 8.190 nan 0.000 0.458 215 Q N -0.601 119.260 119.800 0.103 0.000 2.046 215 Q HA -0.214 4.128 4.340 0.004 0.000 0.200 215 Q C 2.181 178.255 176.000 0.123 0.000 0.975 215 Q CA 1.974 57.834 55.803 0.094 0.000 0.836 215 Q CB -0.196 28.591 28.738 0.082 0.000 0.896 215 Q HN 0.583 nan 8.270 nan 0.000 0.428 216 F N 1.604 121.579 119.950 0.041 0.000 2.095 216 F HA -0.259 4.270 4.527 0.003 0.000 0.298 216 F C 2.248 178.113 175.800 0.107 0.000 1.104 216 F CA 2.007 60.041 58.000 0.057 0.000 1.232 216 F CB -0.174 38.824 39.000 -0.005 0.000 0.987 216 F HN 0.004 nan 8.300 nan 0.000 0.475 217 K N 0.817 121.398 120.400 0.301 0.000 2.103 217 K HA -0.230 4.092 4.320 0.004 0.000 0.207 217 K C 2.310 178.995 176.600 0.141 0.000 1.048 217 K CA 1.678 58.097 56.287 0.221 0.000 0.930 217 K CB -0.523 32.071 32.500 0.156 0.000 0.716 217 K HN 0.306 nan 8.250 nan 0.000 0.444 218 R N 0.078 120.627 120.500 0.081 0.000 2.073 218 R HA -0.080 4.263 4.340 0.004 0.000 0.234 218 R C 2.213 178.506 176.300 -0.012 0.000 1.134 218 R CA 1.785 57.906 56.100 0.035 0.000 0.952 218 R CB -0.359 29.956 30.300 0.025 0.000 0.850 218 R HN 0.246 nan 8.270 nan 0.000 0.433 219 L N -0.502 120.685 121.223 -0.060 0.000 2.083 219 L HA -0.202 4.141 4.340 0.004 0.000 0.209 219 L C 2.449 179.179 176.870 -0.232 0.000 1.083 219 L CA 1.357 56.122 54.840 -0.125 0.000 0.752 219 L CB -0.728 41.263 42.059 -0.114 0.000 0.899 219 L HN 0.286 nan 8.230 nan 0.000 0.433 220 Y N 1.279 121.396 120.300 -0.306 0.000 2.181 220 Y HA -0.293 4.259 4.550 0.003 0.000 0.288 220 Y C 2.314 178.140 175.900 -0.123 0.000 1.146 220 Y CA 1.886 59.860 58.100 -0.211 0.000 1.164 220 Y CB -0.096 38.360 38.460 -0.007 0.000 0.982 220 Y HN 0.207 nan 8.280 nan 0.000 0.515 221 D N -0.314 120.105 120.400 0.031 0.000 2.149 221 D HA -0.156 4.486 4.640 0.004 0.000 0.201 221 D C 1.711 177.927 176.300 -0.141 0.000 0.972 221 D CA 1.031 55.009 54.000 -0.036 0.000 0.835 221 D CB -0.434 40.398 40.800 0.053 0.000 0.966 221 D HN 0.378 nan 8.370 nan 0.000 0.476 222 N N 0.385 119.007 118.700 -0.131 0.000 2.094 222 N HA -0.212 4.531 4.740 0.004 0.000 0.191 222 N C 1.686 177.066 175.510 -0.217 0.000 1.023 222 N CA 0.693 53.666 53.050 -0.128 0.000 0.857 222 N CB -0.658 37.766 38.487 -0.106 0.000 1.013 222 N HN 0.378 nan 8.380 nan 0.000 0.426 223 Y N 1.680 121.676 120.300 -0.507 0.000 2.145 223 Y HA -0.248 4.304 4.550 0.003 0.000 0.286 223 Y C 2.612 178.258 175.900 -0.424 0.000 1.145 223 Y CA 2.372 60.096 58.100 -0.626 0.000 1.148 223 Y CB -0.657 37.061 38.460 -1.236 0.000 0.981 223 Y HN 0.219 nan 8.280 nan 0.000 0.507 224 T N -2.412 111.773 114.554 -0.615 0.000 2.759 224 T HA -0.316 4.037 4.350 0.004 0.000 0.269 224 T C 1.718 176.189 174.700 -0.381 0.000 1.042 224 T CA 1.912 63.704 62.100 -0.513 0.000 1.140 224 T CB -0.945 67.737 68.868 -0.310 0.000 0.864 224 T HN 0.586 nan 8.240 nan 0.000 0.455 225 H N 1.528 120.378 119.070 -0.367 0.000 2.353 225 H HA 0.124 4.682 4.556 0.003 0.000 0.300 225 H C 1.972 177.105 175.328 -0.325 0.000 1.090 225 H CA 1.518 57.399 56.048 -0.278 0.000 1.327 225 H CB -0.670 28.977 29.762 -0.191 0.000 1.383 225 H HN 0.452 nan 8.280 nan 0.000 0.508 226 I N -0.904 119.371 120.570 -0.491 0.000 2.179 226 I HA -0.238 3.934 4.170 0.004 0.000 0.242 226 I C 2.594 178.338 176.117 -0.622 0.000 1.088 226 I CA 1.259 62.256 61.300 -0.505 0.000 1.357 226 I CB -0.326 37.492 38.000 -0.303 0.000 1.051 226 I HN 0.202 nan 8.210 nan 0.000 0.409 227 V N -0.477 118.957 119.914 -0.801 0.000 2.427 227 V HA -0.281 3.842 4.120 0.004 0.000 0.248 227 V C 2.615 178.406 176.094 -0.506 0.000 1.051 227 V CA 2.343 64.208 62.300 -0.726 0.000 1.048 227 V CB 0.065 31.478 31.823 -0.683 0.000 0.666 227 V HN 0.497 nan 8.190 nan 0.000 0.456 228 S N -0.705 114.749 115.700 -0.409 0.000 2.365 228 S HA -0.318 4.154 4.470 0.004 0.000 0.225 228 S C 1.970 176.401 174.600 -0.280 0.000 1.039 228 S CA 2.396 60.434 58.200 -0.271 0.000 1.033 228 S CB -0.312 62.779 63.200 -0.181 0.000 0.887 228 S HN 0.796 nan 8.310 nan 0.000 0.447 229 Q N 0.095 119.672 119.800 -0.370 0.000 2.119 229 Q HA 0.032 4.374 4.340 0.004 0.000 0.201 229 Q C 2.558 178.373 176.000 -0.308 0.000 0.972 229 Q CA 1.208 56.816 55.803 -0.325 0.000 0.847 229 Q CB -0.370 28.123 28.738 -0.409 0.000 0.903 229 Q HN 0.695 nan 8.270 nan 0.000 0.433 230 A N 1.543 124.089 122.820 -0.457 0.000 1.908 230 A HA -0.224 4.098 4.320 0.004 0.000 0.218 230 A C 2.014 179.388 177.584 -0.350 0.000 1.181 230 A CA 1.345 53.056 52.037 -0.545 0.000 0.627 230 A CB -0.426 17.814 19.000 -1.266 0.000 0.818 230 A HN 0.221 nan 8.150 nan 0.000 0.445 231 R N -0.414 119.902 120.500 -0.306 0.000 2.091 231 R HA -0.152 4.190 4.340 0.004 0.000 0.238 231 R C 2.192 178.428 176.300 -0.106 0.000 1.136 231 R CA 1.560 57.554 56.100 -0.177 0.000 0.959 231 R CB -0.402 29.808 30.300 -0.149 0.000 0.856 231 R HN 0.680 nan 8.270 nan 0.000 0.437 232 E N 0.582 120.714 120.200 -0.115 0.000 2.012 232 E HA -0.226 4.126 4.350 0.004 0.000 0.197 232 E C 2.153 178.735 176.600 -0.028 0.000 1.007 232 E CA 1.312 57.673 56.400 -0.064 0.000 0.816 232 E CB -0.230 29.424 29.700 -0.077 0.000 0.762 232 E HN 0.350 nan 8.360 nan 0.000 0.451 233 A N 1.297 124.088 122.820 -0.049 0.000 1.940 233 A HA -0.242 4.080 4.320 0.004 0.000 0.221 233 A C 2.238 179.875 177.584 0.089 0.000 1.190 233 A CA 1.572 53.612 52.037 0.005 0.000 0.647 233 A CB -0.858 18.131 19.000 -0.019 0.000 0.821 233 A HN 0.183 nan 8.150 nan 0.000 0.457 234 L N -1.518 119.736 121.223 0.052 0.000 2.027 234 L HA -0.212 4.130 4.340 0.004 0.000 0.206 234 L C 2.912 180.012 176.870 0.384 0.000 1.074 234 L CA 1.760 56.700 54.840 0.167 0.000 0.745 234 L CB -0.516 41.475 42.059 -0.113 0.000 0.898 234 L HN 0.565 nan 8.230 nan 0.000 0.433 235 Q N 0.310 120.213 119.800 0.171 0.000 2.170 235 Q HA -0.256 4.086 4.340 0.004 0.000 0.203 235 Q C 2.207 178.261 176.000 0.090 0.000 0.976 235 Q CA 1.520 57.397 55.803 0.123 0.000 0.858 235 Q CB 0.131 28.901 28.738 0.053 0.000 0.907 235 Q HN 0.313 nan 8.270 nan 0.000 0.433 236 K N -1.069 119.384 120.400 0.088 0.000 2.228 236 K HA -0.044 4.278 4.320 0.004 0.000 0.202 236 K C 0.673 177.310 176.600 0.062 0.000 1.051 236 K CA 0.918 57.239 56.287 0.057 0.000 0.960 236 K CB 0.105 32.632 32.500 0.045 0.000 0.743 236 K HN 0.386 nan 8.250 nan 0.000 0.458 237 G N 2.151 111.044 108.800 0.155 0.000 2.182 237 G HA2 -0.207 3.755 3.960 0.004 0.000 0.248 237 G HA3 -0.207 3.755 3.960 0.004 0.000 0.248 237 G C -0.577 174.414 174.900 0.152 0.000 1.042 237 G CA 0.341 45.521 45.100 0.133 0.000 0.775 237 G HN 0.453 nan 8.290 nan 0.000 0.501 238 D N 0.391 120.888 120.400 0.162 0.000 2.468 238 D HA 0.407 5.050 4.640 0.004 0.000 0.218 238 D C 1.789 178.170 176.300 0.135 0.000 1.155 238 D CA -0.548 53.520 54.000 0.114 0.000 0.924 238 D CB 0.134 40.976 40.800 0.070 0.000 1.029 238 D HN 0.233 nan 8.370 nan 0.000 0.515 239 L N 2.275 123.589 121.223 0.150 0.000 2.179 239 L HA -0.073 4.270 4.340 0.004 0.000 0.208 239 L C 2.369 179.304 176.870 0.108 0.000 1.096 239 L CA 0.491 55.423 54.840 0.153 0.000 0.779 239 L CB -0.155 42.013 42.059 0.181 0.000 0.922 239 L HN 0.453 nan 8.230 nan 0.000 0.443 240 Q N 0.740 120.592 119.800 0.086 0.000 2.084 240 Q HA -0.273 4.069 4.340 0.004 0.000 0.202 240 Q C 2.348 178.385 176.000 0.061 0.000 0.978 240 Q CA 1.828 57.671 55.803 0.065 0.000 0.844 240 Q CB 0.057 28.825 28.738 0.050 0.000 0.898 240 Q HN 0.332 nan 8.270 nan 0.000 0.426 241 R N -0.157 120.377 120.500 0.056 0.000 2.075 241 R HA -0.140 4.203 4.340 0.004 0.000 0.232 241 R C 2.331 178.668 176.300 0.062 0.000 1.126 241 R CA 1.041 57.167 56.100 0.043 0.000 0.963 241 R CB -0.311 30.003 30.300 0.024 0.000 0.858 241 R HN 0.325 nan 8.270 nan 0.000 0.435 242 L N 0.539 121.811 121.223 0.082 0.000 2.043 242 L HA -0.065 4.278 4.340 0.004 0.000 0.212 242 L C 2.137 179.115 176.870 0.180 0.000 1.075 242 L CA 2.405 57.325 54.840 0.132 0.000 0.752 242 L CB -0.937 41.192 42.059 0.117 0.000 0.891 242 L HN 0.341 nan 8.230 nan 0.000 0.432 243 G N -1.727 107.143 108.800 0.116 0.000 2.421 243 G HA2 -0.344 3.619 3.960 0.004 0.000 0.216 243 G HA3 -0.344 3.619 3.960 0.004 0.000 0.216 243 G C 1.468 176.416 174.900 0.080 0.000 1.171 243 G CA 0.765 45.916 45.100 0.086 0.000 0.775 243 G HN 0.431 nan 8.290 nan 0.000 0.543 244 Q N 0.148 119.992 119.800 0.073 0.000 2.152 244 Q HA 0.004 4.346 4.340 0.004 0.000 0.206 244 Q C 1.568 177.621 176.000 0.088 0.000 0.985 244 Q CA 0.654 56.494 55.803 0.062 0.000 0.863 244 Q CB -0.536 28.228 28.738 0.043 0.000 0.904 244 Q HN 0.485 nan 8.270 nan 0.000 0.422 248 A N 1.247 124.136 122.820 0.115 0.000 1.902 248 A HA -0.081 4.242 4.320 0.004 0.000 0.217 248 A C 1.885 179.550 177.584 0.136 0.000 1.181 248 A CA 1.966 54.067 52.037 0.106 0.000 0.623 248 A CB -0.868 18.178 19.000 0.077 0.000 0.818 248 A HN 0.470 nan 8.150 nan 0.000 0.443 249 N N -1.736 117.078 118.700 0.189 0.000 2.084 249 N HA -0.261 4.481 4.740 0.004 0.000 0.190 249 N C 1.852 177.478 175.510 0.194 0.000 1.030 249 N CA 1.408 54.601 53.050 0.239 0.000 0.849 249 N CB -0.227 38.433 38.487 0.289 0.000 1.012 249 N HN 0.689 nan 8.380 nan 0.000 0.423 250 H N 0.610 119.725 119.070 0.074 0.000 2.319 250 H HA -0.141 4.417 4.556 0.003 0.000 0.297 250 H C 1.692 177.063 175.328 0.071 0.000 1.097 250 H CA 2.217 58.301 56.048 0.060 0.000 1.285 250 H CB -0.394 29.386 29.762 0.029 0.000 1.368 250 H HN 0.236 nan 8.280 nan 0.000 0.495 251 D N -0.215 120.251 120.400 0.111 0.000 2.116 251 D HA -0.168 4.474 4.640 0.004 0.000 0.193 251 D C 2.363 178.668 176.300 0.008 0.000 0.998 251 D CA 1.404 55.432 54.000 0.047 0.000 0.836 251 D CB -0.319 40.529 40.800 0.079 0.000 0.951 251 D HN 0.430 nan 8.370 nan 0.000 0.449 252 L N -0.370 120.890 121.223 0.061 0.000 2.079 252 L HA -0.214 4.128 4.340 0.004 0.000 0.210 252 L C 2.678 179.638 176.870 0.150 0.000 1.081 252 L CA 0.746 55.652 54.840 0.109 0.000 0.752 252 L CB -0.310 41.813 42.059 0.107 0.000 0.896 252 L HN 0.245 nan 8.230 nan 0.000 0.433 253 C N -0.415 118.933 119.300 0.079 0.000 2.425 253 C HA -0.118 4.344 4.460 0.004 0.000 0.277 253 C C 2.870 177.772 174.990 -0.147 0.000 1.280 253 C CA 0.489 59.481 59.018 -0.044 0.000 1.744 253 C CB -0.967 26.724 27.740 -0.081 0.000 1.989 253 C HN 0.441 nan 8.230 nan 0.000 0.491 254 R N 0.541 120.915 120.500 -0.209 0.000 2.105 254 R HA -0.159 4.183 4.340 0.004 0.000 0.239 254 R C 2.132 178.386 176.300 -0.077 0.000 1.135 254 R CA 1.273 57.277 56.100 -0.161 0.000 0.967 254 R CB -0.343 29.869 30.300 -0.145 0.000 0.861 254 R HN 0.696 nan 8.270 nan 0.000 0.442 255 Q N 0.476 120.252 119.800 -0.041 0.000 2.378 255 Q HA -0.015 4.327 4.340 0.004 0.000 0.205 255 Q C 1.681 177.672 176.000 -0.016 0.000 0.954 255 Q CA 0.729 56.525 55.803 -0.012 0.000 0.901 255 Q CB 0.172 28.917 28.738 0.012 0.000 0.981 255 Q HN 0.521 nan 8.270 nan 0.000 0.483 256 I N -2.758 117.782 120.570 -0.050 0.000 3.904 256 I HA 0.252 4.424 4.170 0.004 0.000 0.333 256 I C -0.347 175.701 176.117 -0.116 0.000 1.361 256 I CA -0.202 61.047 61.300 -0.084 0.000 1.116 256 I CB 0.209 38.094 38.000 -0.190 0.000 1.028 256 I HN -0.109 nan 8.210 nan 0.000 0.398 257 D N 1.615 121.959 120.400 -0.093 0.000 2.723 257 D HA -0.170 4.472 4.640 0.004 0.000 0.236 257 D C 0.729 176.957 176.300 -0.121 0.000 1.138 257 D CA 1.143 55.092 54.000 -0.084 0.000 0.676 257 D CB -0.815 39.953 40.800 -0.052 0.000 1.069 257 D HN 0.492 nan 8.370 nan 0.000 0.430 258 V N -2.778 117.037 119.914 -0.165 0.000 3.427 258 V HA 0.426 4.548 4.120 0.004 0.000 0.305 258 V C 1.015 177.061 176.094 -0.081 0.000 1.412 258 V CA 0.466 62.663 62.300 -0.171 0.000 1.086 258 V CB 0.728 32.334 31.823 -0.362 0.000 0.964 258 V HN 0.270 nan 8.190 nan 0.000 0.439 259 S N 0.316 115.971 115.700 -0.075 0.000 2.646 259 S HA 0.772 5.245 4.470 0.004 0.000 0.273 259 S C 0.104 174.710 174.600 0.011 0.000 1.168 259 S CA 0.374 58.562 58.200 -0.019 0.000 1.013 259 S CB 1.424 64.597 63.200 -0.046 0.000 1.098 259 S HN 1.409 nan 8.310 nan 0.000 0.544 260 C N -0.098 119.226 119.300 0.041 0.000 3.306 260 C HA 0.573 5.035 4.460 0.004 0.000 0.335 260 C C 1.221 176.237 174.990 0.044 0.000 1.382 260 C CA -0.775 58.264 59.018 0.035 0.000 1.254 260 C CB 0.568 28.329 27.740 0.035 0.000 1.555 260 C HN 1.108 nan 8.230 nan 0.000 0.463 261 R N 0.888 121.407 120.500 0.031 0.000 2.113 261 R HA -0.190 4.152 4.340 0.004 0.000 0.244 261 R C 1.629 177.944 176.300 0.026 0.000 1.142 261 R CA 2.900 59.017 56.100 0.027 0.000 0.953 261 R CB -0.210 30.100 30.300 0.017 0.000 0.860 261 R HN 0.904 nan 8.270 nan 0.000 0.438 262 E N 0.510 120.724 120.200 0.024 0.000 2.072 262 E HA -0.138 4.214 4.350 0.004 0.000 0.191 262 E C 2.027 178.640 176.600 0.022 0.000 0.985 262 E CA 1.327 57.736 56.400 0.014 0.000 0.801 262 E CB -0.165 29.543 29.700 0.013 0.000 0.750 262 E HN 0.338 nan 8.360 nan 0.000 0.452 263 L N 0.872 122.124 121.223 0.049 0.000 2.046 263 L HA -0.187 4.155 4.340 0.004 0.000 0.208 263 L C 2.299 179.207 176.870 0.064 0.000 1.077 263 L CA 1.022 55.904 54.840 0.070 0.000 0.747 263 L CB -0.348 41.787 42.059 0.126 0.000 0.896 263 L HN 0.113 nan 8.230 nan 0.000 0.432 264 E N -0.428 119.823 120.200 0.085 0.000 2.085 264 E HA -0.226 4.127 4.350 0.004 0.000 0.194 264 E C 2.337 178.950 176.600 0.021 0.000 0.994 264 E CA 1.542 57.989 56.400 0.079 0.000 0.801 264 E CB -0.383 29.369 29.700 0.087 0.000 0.743 264 E HN 0.335 nan 8.360 nan 0.000 0.453 265 S N 0.408 116.116 115.700 0.013 0.000 2.359 265 S HA -0.135 4.337 4.470 0.004 0.000 0.224 265 S C 2.127 176.717 174.600 -0.015 0.000 1.035 265 S CA 1.004 59.203 58.200 -0.001 0.000 1.018 265 S CB -0.234 62.962 63.200 -0.007 0.000 0.876 265 S HN 0.180 nan 8.310 nan 0.000 0.448 266 I N 1.985 122.539 120.570 -0.026 0.000 2.099 266 I HA -0.176 3.996 4.170 0.004 0.000 0.239 266 I C 2.537 178.623 176.117 -0.051 0.000 1.066 266 I CA 1.637 62.912 61.300 -0.043 0.000 1.324 266 I CB -0.758 37.215 38.000 -0.045 0.000 1.037 266 I HN 0.386 nan 8.210 nan 0.000 0.401 267 V N -0.959 118.905 119.914 -0.084 0.000 2.407 267 V HA -0.314 3.809 4.120 0.004 0.000 0.248 267 V C 2.339 178.384 176.094 -0.082 0.000 1.055 267 V CA 1.984 64.199 62.300 -0.141 0.000 1.049 267 V CB -1.104 30.504 31.823 -0.359 0.000 0.662 267 V HN 0.559 nan 8.190 nan 0.000 0.455 268 Q N 0.407 120.179 119.800 -0.046 0.000 2.050 268 Q HA -0.205 4.137 4.340 0.004 0.000 0.202 268 Q C 2.321 178.332 176.000 0.018 0.000 0.980 268 Q CA 2.664 58.460 55.803 -0.012 0.000 0.840 268 Q CB -0.344 28.395 28.738 0.001 0.000 0.898 268 Q HN 0.715 nan 8.270 nan 0.000 0.424 269 T N 0.148 114.723 114.554 0.035 0.000 2.821 269 T HA -0.144 4.208 4.350 0.004 0.000 0.267 269 T C 1.948 176.740 174.700 0.153 0.000 1.046 269 T CA 1.188 63.355 62.100 0.112 0.000 1.139 269 T CB -0.384 68.525 68.868 0.069 0.000 0.871 269 T HN 0.415 nan 8.240 nan 0.000 0.454 270 C N 1.448 120.782 119.300 0.057 0.000 2.413 270 C HA -0.051 4.411 4.460 0.004 0.000 0.276 270 C C 2.867 177.896 174.990 0.066 0.000 1.236 270 C CA 0.531 59.580 59.018 0.051 0.000 1.735 270 C CB -0.961 26.777 27.740 -0.004 0.000 2.031 270 C HN 0.558 nan 8.230 nan 0.000 0.474 271 R N 0.204 120.720 120.500 0.026 0.000 2.081 271 R HA -0.126 4.216 4.340 0.004 0.000 0.235 271 R C 2.181 178.483 176.300 0.003 0.000 1.131 271 R CA 1.871 57.977 56.100 0.011 0.000 0.960 271 R CB -1.009 29.285 30.300 -0.010 0.000 0.856 271 R HN 0.515 nan 8.270 nan 0.000 0.436 272 T N 0.351 114.904 114.554 -0.001 0.000 2.699 272 T HA -0.188 4.164 4.350 0.004 0.000 0.268 272 T C 1.036 175.598 174.700 -0.230 0.000 1.036 272 T CA 1.466 63.503 62.100 -0.104 0.000 1.147 272 T CB -0.258 68.556 68.868 -0.091 0.000 0.862 272 T HN 0.300 nan 8.240 nan 0.000 0.446 273 Y N 0.441 120.727 120.300 -0.023 0.000 2.495 273 Y HA 0.393 4.945 4.550 0.003 0.000 0.293 273 Y C 1.678 177.567 175.900 -0.017 0.000 1.186 273 Y CA -0.108 57.979 58.100 -0.022 0.000 1.266 273 Y CB 0.046 38.490 38.460 -0.027 0.000 1.101 273 Y HN 0.336 nan 8.280 nan 0.000 0.517 274 G N -0.294 108.537 108.800 0.052 0.000 2.134 274 G HA2 -0.178 3.784 3.960 0.004 0.000 0.209 274 G HA3 -0.178 3.784 3.960 0.004 0.000 0.209 274 G C 0.323 175.248 174.900 0.042 0.000 0.993 274 G CA -0.268 44.851 45.100 0.031 0.000 0.669 274 G HN 0.592 nan 8.290 nan 0.000 0.519 275 A N -0.102 122.748 122.820 0.049 0.000 2.565 275 A HA 0.561 4.883 4.320 0.004 0.000 0.237 275 A C 1.668 179.273 177.584 0.034 0.000 1.053 275 A CA 0.747 52.809 52.037 0.042 0.000 0.755 275 A CB 0.159 19.177 19.000 0.031 0.000 0.980 275 A HN 0.869 nan 8.150 nan 0.000 0.506 276 L N 1.991 123.241 121.223 0.044 0.000 2.141 276 L HA 0.109 4.452 4.340 0.004 0.000 0.209 276 L C 1.378 178.272 176.870 0.039 0.000 1.094 276 L CA 1.117 55.984 54.840 0.046 0.000 0.763 276 L CB -0.574 41.525 42.059 0.065 0.000 0.908 276 L HN 0.847 nan 8.230 nan 0.000 0.437 277 G N -1.300 107.517 108.800 0.029 0.000 2.646 277 G HA2 0.689 4.651 3.960 0.004 0.000 0.291 277 G HA3 0.689 4.651 3.960 0.004 0.000 0.291 277 G C -2.089 172.801 174.900 -0.017 0.000 1.445 277 G CA 0.161 45.267 45.100 0.009 0.000 0.814 277 G HN 0.097 nan 8.290 nan 0.000 0.495 278 A N 0.509 123.299 122.820 -0.050 0.000 2.566 278 A HA 0.931 5.253 4.320 0.004 0.000 0.297 278 A C -0.768 176.723 177.584 -0.154 0.000 1.059 278 A CA -0.428 51.559 52.037 -0.084 0.000 0.691 278 A CB 1.837 20.787 19.000 -0.084 0.000 1.282 278 A HN 1.562 nan 8.150 nan 0.000 0.401 279 K N 0.833 121.156 120.400 -0.129 0.000 2.607 279 K HA 0.633 4.956 4.320 0.004 0.000 0.287 279 K C -0.837 175.802 176.600 0.064 0.000 0.996 279 K CA -1.053 55.193 56.287 -0.067 0.000 0.876 279 K CB 0.716 33.260 32.500 0.073 0.000 1.496 279 K HN 1.249 nan 8.250 nan 0.000 0.415 280 L N -0.564 120.833 121.223 0.290 0.000 2.483 280 L HA 0.445 4.787 4.340 0.004 0.000 0.275 280 L C -0.020 176.933 176.870 0.138 0.000 1.220 280 L CA 0.353 55.314 54.840 0.201 0.000 0.833 280 L CB 0.982 43.177 42.059 0.226 0.000 1.102 280 L HN 0.678 nan 8.230 nan 0.000 0.490 281 S N 1.306 117.075 115.700 0.116 0.000 2.707 281 S HA 0.785 5.257 4.470 0.004 0.000 0.303 281 S C 0.019 174.681 174.600 0.103 0.000 1.132 281 S CA 0.297 58.555 58.200 0.098 0.000 1.046 281 S CB 0.113 63.367 63.200 0.091 0.000 1.004 281 S HN 1.800 nan 8.310 nan 0.000 0.483 282 G N 3.728 112.584 108.800 0.094 0.000 2.516 282 G HA2 -0.238 3.724 3.960 0.004 0.000 0.220 282 G HA3 -0.238 3.724 3.960 0.004 0.000 0.220 282 G C 0.790 175.734 174.900 0.075 0.000 1.165 282 G CA 0.208 45.350 45.100 0.069 0.000 1.013 282 G HN 0.774 nan 8.290 nan 0.000 0.590 283 T N 1.875 116.479 114.554 0.085 0.000 2.788 283 T HA 0.333 4.685 4.350 0.004 0.000 0.268 283 T C 1.971 176.845 174.700 0.289 0.000 1.044 283 T CA 2.692 64.889 62.100 0.162 0.000 1.139 283 T CB -1.078 67.861 68.868 0.118 0.000 0.867 283 T HN 2.542 nan 8.240 nan 0.000 0.454 284 G N 1.103 110.007 108.800 0.174 0.000 2.741 284 G HA2 -0.253 3.710 3.960 0.004 0.000 0.222 284 G HA3 -0.253 3.710 3.960 0.004 0.000 0.222 284 G C -0.230 174.728 174.900 0.097 0.000 1.364 284 G CA -0.360 44.816 45.100 0.128 0.000 0.866 284 G HN 0.400 nan 8.290 nan 0.000 0.555 285 R N -1.183 119.355 120.500 0.064 0.000 3.525 285 R HA -0.017 4.325 4.340 0.004 0.000 0.276 285 R C 1.096 177.434 176.300 0.064 0.000 1.116 285 R CA 1.927 58.057 56.100 0.050 0.000 0.745 285 R CB -1.866 28.456 30.300 0.037 0.000 1.185 285 R HN 2.704 nan 8.270 nan 0.000 0.454 286 G N -2.499 106.347 108.800 0.077 0.000 2.270 286 G HA2 0.381 4.343 3.960 0.004 0.000 0.268 286 G HA3 0.381 4.343 3.960 0.004 0.000 0.268 286 G C 0.373 175.337 174.900 0.107 0.000 1.312 286 G CA -0.035 45.118 45.100 0.087 0.000 1.050 286 G HN 1.080 nan 8.290 nan 0.000 0.474 287 G N -0.630 108.245 108.800 0.124 0.000 2.550 287 G HA2 0.205 4.168 3.960 0.004 0.000 0.277 287 G HA3 0.205 4.168 3.960 0.004 0.000 0.277 287 G C 0.477 175.472 174.900 0.158 0.000 1.190 287 G CA 1.391 46.577 45.100 0.144 0.000 0.971 287 G HN 2.402 nan 8.290 nan 0.000 0.559 288 I N -1.530 119.137 120.570 0.161 0.000 2.797 288 I HA 0.914 5.086 4.170 0.004 0.000 0.307 288 I C 0.242 176.438 176.117 0.132 0.000 1.033 288 I CA -0.655 60.750 61.300 0.175 0.000 1.071 288 I CB 2.046 40.191 38.000 0.242 0.000 1.255 288 I HN 1.463 nan 8.210 nan 0.000 0.445 289 A N 3.571 126.455 122.820 0.107 0.000 2.350 289 A HA 0.865 5.187 4.320 0.004 0.000 0.318 289 A C -1.093 176.536 177.584 0.075 0.000 1.132 289 A CA -0.783 51.298 52.037 0.074 0.000 0.811 289 A CB 1.969 20.985 19.000 0.027 0.000 1.313 289 A HN 0.846 nan 8.150 nan 0.000 0.454 290 V N 0.156 120.099 119.914 0.048 0.000 2.709 290 V HA 0.798 4.920 4.120 0.004 0.000 0.308 290 V C -0.272 175.830 176.094 0.013 0.000 1.062 290 V CA 0.114 62.444 62.300 0.052 0.000 0.901 290 V CB 1.534 33.392 31.823 0.059 0.000 1.003 290 V HN 1.760 nan 8.190 nan 0.000 0.425 291 A N 5.859 128.694 122.820 0.025 0.000 2.365 291 A HA 0.871 5.193 4.320 0.004 0.000 0.318 291 A C -1.290 176.321 177.584 0.045 0.000 1.091 291 A CA -0.664 51.382 52.037 0.016 0.000 0.763 291 A CB 1.629 20.635 19.000 0.011 0.000 1.248 291 A HN 1.214 nan 8.150 nan 0.000 0.442 292 L N 2.131 123.380 121.223 0.045 0.000 2.282 292 L HA 0.762 5.104 4.340 0.004 0.000 0.288 292 L C 0.272 177.197 176.870 0.092 0.000 1.033 292 L CA 0.069 54.956 54.840 0.078 0.000 0.807 292 L CB 1.093 43.195 42.059 0.072 0.000 1.209 292 L HN 0.887 nan 8.230 nan 0.000 0.423 293 A N 3.812 126.710 122.820 0.130 0.000 2.294 293 A HA 0.764 5.086 4.320 0.004 0.000 0.330 293 A C 0.764 178.433 177.584 0.143 0.000 1.133 293 A CA -0.017 52.088 52.037 0.113 0.000 0.836 293 A CB 1.251 20.310 19.000 0.098 0.000 1.190 293 A HN 1.048 nan 8.150 nan 0.000 0.492 294 A N 0.500 123.371 122.820 0.084 0.000 2.072 294 A HA 0.432 4.754 4.320 0.004 0.000 0.216 294 A C 1.095 178.717 177.584 0.064 0.000 1.156 294 A CA 1.497 53.589 52.037 0.091 0.000 0.701 294 A CB -0.493 18.539 19.000 0.052 0.000 0.816 294 A HN 1.956 nan 8.150 nan 0.000 0.458 295 S N -3.666 111.974 115.700 -0.100 0.000 2.661 295 S HA 0.409 4.881 4.470 0.004 0.000 0.268 295 S C 0.587 174.724 174.600 -0.772 0.000 1.162 295 S CA 0.330 58.254 58.200 -0.461 0.000 0.817 295 S CB 0.674 63.728 63.200 -0.242 0.000 1.141 295 S HN 0.137 nan 8.310 nan 0.000 0.477 296 S N -0.017 115.081 115.700 -1.003 0.000 2.387 296 S HA -0.081 4.391 4.470 0.004 0.000 0.226 296 S C 1.377 175.837 174.600 -0.234 0.000 1.026 296 S CA 1.895 59.758 58.200 -0.562 0.000 0.972 296 S CB -0.858 62.127 63.200 -0.359 0.000 0.814 296 S HN 0.744 nan 8.310 nan 0.000 0.477 297 D N 0.902 121.186 120.400 -0.193 0.000 2.097 297 D HA -0.111 4.531 4.640 0.004 0.000 0.195 297 D C 2.117 178.376 176.300 -0.069 0.000 0.989 297 D CA 1.403 55.345 54.000 -0.098 0.000 0.827 297 D CB -0.248 40.508 40.800 -0.074 0.000 0.966 297 D HN 0.483 nan 8.370 nan 0.000 0.456 298 Q N -0.512 119.242 119.800 -0.076 0.000 2.291 298 Q HA -0.082 4.260 4.340 0.004 0.000 0.205 298 Q C 2.215 178.206 176.000 -0.015 0.000 0.970 298 Q CA 0.578 56.363 55.803 -0.030 0.000 0.876 298 Q CB 0.042 28.768 28.738 -0.020 0.000 0.935 298 Q HN 0.221 nan 8.270 nan 0.000 0.455 299 R N 0.919 121.395 120.500 -0.040 0.000 2.081 299 R HA -0.160 4.182 4.340 0.004 0.000 0.235 299 R C 1.332 177.619 176.300 -0.021 0.000 1.131 299 R CA 1.666 57.759 56.100 -0.012 0.000 0.960 299 R CB 0.072 30.375 30.300 0.004 0.000 0.856 299 R HN 0.196 nan 8.270 nan 0.000 0.436 300 D N 0.247 120.628 120.400 -0.031 0.000 2.149 300 D HA -0.174 4.468 4.640 0.004 0.000 0.198 300 D C 1.644 177.922 176.300 -0.037 0.000 0.990 300 D CA 1.548 55.528 54.000 -0.032 0.000 0.839 300 D CB -0.185 40.598 40.800 -0.028 0.000 0.948 300 D HN 0.430 nan 8.370 nan 0.000 0.460 301 A N 0.500 123.313 122.820 -0.012 0.000 1.897 301 A HA -0.085 4.237 4.320 0.004 0.000 0.215 301 A C 2.365 179.931 177.584 -0.029 0.000 1.181 301 A CA 0.701 52.749 52.037 0.019 0.000 0.620 301 A CB -0.564 18.488 19.000 0.087 0.000 0.821 301 A HN 0.170 nan 8.150 nan 0.000 0.443 302 I N -0.329 120.233 120.570 -0.013 0.000 2.202 302 I HA -0.199 3.973 4.170 0.004 0.000 0.242 302 I C 2.318 178.338 176.117 -0.162 0.000 1.091 302 I CA 1.089 62.358 61.300 -0.051 0.000 1.368 302 I CB -0.386 37.618 38.000 0.006 0.000 1.058 302 I HN 0.136 nan 8.210 nan 0.000 0.410 303 V N 0.794 120.634 119.914 -0.123 0.000 2.343 303 V HA -0.294 3.828 4.120 0.004 0.000 0.247 303 V C 2.490 178.469 176.094 -0.191 0.000 1.051 303 V CA 1.779 63.992 62.300 -0.144 0.000 1.036 303 V CB -0.773 30.990 31.823 -0.100 0.000 0.654 303 V HN 0.366 nan 8.190 nan 0.000 0.451 304 K N 0.187 120.474 120.400 -0.188 0.000 2.063 304 K HA -0.174 4.148 4.320 0.004 0.000 0.208 304 K C 2.234 178.613 176.600 -0.369 0.000 1.048 304 K CA 1.711 57.872 56.287 -0.211 0.000 0.928 304 K CB -0.679 31.733 32.500 -0.146 0.000 0.713 304 K HN 0.580 nan 8.250 nan 0.000 0.442 305 G N 1.106 109.496 108.800 -0.683 0.000 2.403 305 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 305 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 305 G C 1.541 176.019 174.900 -0.703 0.000 1.154 305 G CA 0.303 44.570 45.100 -1.388 0.000 0.784 305 G HN 0.103 nan 8.290 nan 0.000 0.538 306 L N -0.046 120.913 121.223 -0.440 0.000 2.046 306 L HA -0.070 4.272 4.340 0.004 0.000 0.208 306 L C 2.958 179.701 176.870 -0.212 0.000 1.077 306 L CA 1.328 56.018 54.840 -0.250 0.000 0.747 306 L CB -0.254 41.684 42.059 -0.201 0.000 0.896 306 L HN 0.161 nan 8.230 nan 0.000 0.432 307 K N -0.239 120.031 120.400 -0.216 0.000 2.097 307 K HA -0.090 4.232 4.320 0.004 0.000 0.205 307 K C 2.131 178.646 176.600 -0.142 0.000 1.050 307 K CA 1.282 57.468 56.287 -0.168 0.000 0.938 307 K CB -0.160 32.251 32.500 -0.149 0.000 0.718 307 K HN 0.282 nan 8.250 nan 0.000 0.442 308 A N 0.891 123.616 122.820 -0.158 0.000 2.021 308 A HA -0.039 4.283 4.320 0.004 0.000 0.216 308 A C 1.543 179.083 177.584 -0.073 0.000 1.163 308 A CA 1.117 53.091 52.037 -0.104 0.000 0.676 308 A CB 0.216 19.160 19.000 -0.094 0.000 0.818 308 A HN 0.028 nan 8.150 nan 0.000 0.453 309 K N -2.382 117.965 120.400 -0.088 0.000 2.481 309 K HA 0.202 4.524 4.320 0.004 0.000 0.210 309 K C -0.469 176.112 176.600 -0.033 0.000 1.161 309 K CA 0.173 56.443 56.287 -0.027 0.000 1.023 309 K CB 0.236 32.770 32.500 0.057 0.000 0.971 309 K HN 0.258 nan 8.250 nan 0.000 0.577 310 C N 3.405 122.661 119.300 -0.072 0.000 2.653 310 C HA 0.423 4.885 4.460 0.004 0.000 0.291 310 C C -1.961 172.973 174.990 -0.094 0.000 1.064 310 C CA -1.794 57.182 59.018 -0.070 0.000 1.469 310 C CB 0.482 28.178 27.740 -0.075 0.000 1.861 310 C HN 0.089 nan 8.230 nan 0.000 0.434 311 P HA -0.045 nan 4.420 nan 0.000 0.222 311 P C 0.983 178.216 177.300 -0.113 0.000 1.147 311 P CA 1.252 64.295 63.100 -0.096 0.000 0.790 311 P CB 0.283 31.941 31.700 -0.071 0.000 0.780 312 E N -0.231 119.913 120.200 -0.093 0.000 2.347 312 E HA 0.047 4.399 4.350 0.004 0.000 0.196 312 E C 1.023 177.549 176.600 -0.124 0.000 1.008 312 E CA 0.283 56.630 56.400 -0.089 0.000 0.852 312 E CB -0.677 28.992 29.700 -0.053 0.000 0.783 312 E HN 0.113 nan 8.360 nan 0.000 0.505 313 A N 1.221 123.950 122.820 -0.150 0.000 2.990 313 A HA 0.077 4.400 4.320 0.004 0.000 0.282 313 A C 1.193 178.596 177.584 -0.300 0.000 1.688 313 A CA -0.079 51.839 52.037 -0.199 0.000 1.391 313 A CB -0.267 18.622 19.000 -0.185 0.000 1.112 313 A HN 0.039 nan 8.150 nan 0.000 0.588 314 K N 0.831 121.006 120.400 -0.376 0.000 2.097 314 K HA -0.031 4.291 4.320 0.004 0.000 0.206 314 K C -0.732 175.251 176.600 -1.027 0.000 1.049 314 K CA 1.268 57.136 56.287 -0.698 0.000 0.933 314 K CB -0.017 32.021 32.500 -0.771 0.000 0.717 314 K HN 0.645 nan 8.250 nan 0.000 0.442 315 F N 0.099 119.805 119.950 -0.405 0.000 2.561 315 F HA 0.430 4.959 4.527 0.004 0.000 0.313 315 F C -0.633 174.528 175.800 -1.065 0.000 1.126 315 F CA -1.067 56.508 58.000 -0.707 0.000 0.918 315 F CB 1.608 40.136 39.000 -0.786 0.000 1.199 315 F HN -0.267 nan 8.300 nan 0.000 0.444 316 I N 2.969 123.048 120.570 -0.819 0.000 2.466 316 I HA 0.397 4.569 4.170 0.004 0.000 0.289 316 I C -1.374 174.337 176.117 -0.678 0.000 1.026 316 I CA -0.616 60.273 61.300 -0.684 0.000 1.078 316 I CB 1.637 39.428 38.000 -0.348 0.000 1.249 316 I HN 0.443 nan 8.210 nan 0.000 0.429 317 W N 4.494 125.654 121.300 -0.233 0.000 2.819 317 W HA 0.520 5.182 4.660 0.004 0.000 0.337 317 W C -0.410 175.837 176.519 -0.454 0.000 1.077 317 W CA -0.921 56.141 57.345 -0.471 0.000 1.226 317 W CB 1.663 30.546 29.460 -0.962 0.000 1.419 317 W HN 0.284 nan 8.180 nan 0.000 0.502 318 R N 2.364 122.786 120.500 -0.130 0.000 2.215 318 R HA 0.490 4.832 4.340 0.004 0.000 0.336 318 R C -0.874 175.461 176.300 0.058 0.000 0.996 318 R CA -0.323 55.767 56.100 -0.017 0.000 0.847 318 R CB 1.018 31.355 30.300 0.062 0.000 1.127 318 R HN 0.457 nan 8.270 nan 0.000 0.465 319 Y N 0.396 120.784 120.300 0.147 0.000 2.598 319 Y HA 0.477 5.029 4.550 0.004 0.000 0.340 319 Y C 0.722 176.671 175.900 0.082 0.000 1.038 319 Y CA -1.084 57.076 58.100 0.100 0.000 1.100 319 Y CB 2.825 41.335 38.460 0.084 0.000 1.281 319 Y HN 0.491 nan 8.280 nan 0.000 0.488 320 T N -1.547 113.137 114.554 0.217 0.000 2.903 320 T HA 0.688 5.040 4.350 0.004 0.000 0.299 320 T C -1.435 173.276 174.700 0.019 0.000 1.093 320 T CA -0.826 61.319 62.100 0.075 0.000 1.002 320 T CB 1.449 70.320 68.868 0.005 0.000 1.127 320 T HN 0.290 nan 8.240 nan 0.000 0.488 321 V N 2.337 122.238 119.914 -0.021 0.000 2.435 321 V HA 0.463 4.585 4.120 0.004 0.000 0.290 321 V C 0.239 176.310 176.094 -0.038 0.000 1.030 321 V CA -0.836 61.445 62.300 -0.031 0.000 0.881 321 V CB 1.436 33.252 31.823 -0.013 0.000 0.983 321 V HN 1.005 nan 8.190 nan 0.000 0.445 322 Q N 4.874 124.644 119.800 -0.049 0.000 2.293 322 Q HA 0.354 4.696 4.340 0.004 0.000 0.251 322 Q C -2.403 173.602 176.000 0.009 0.000 0.930 322 Q CA -1.671 54.108 55.803 -0.039 0.000 0.893 322 Q CB 1.557 30.258 28.738 -0.063 0.000 1.215 322 Q HN 0.492 nan 8.270 nan 0.000 0.425 323 P HA -0.028 nan 4.420 nan 0.000 0.271 323 P C -0.060 177.252 177.300 0.021 0.000 1.216 323 P CA 0.051 63.175 63.100 0.040 0.000 0.776 323 P CB 0.961 32.642 31.700 -0.032 0.000 0.881 324 S N 1.679 117.407 115.700 0.046 0.000 2.406 324 S HA 0.191 4.663 4.470 0.004 0.000 0.228 324 S C 0.795 175.400 174.600 0.008 0.000 1.020 324 S CA 0.647 58.863 58.200 0.028 0.000 0.965 324 S CB -0.278 62.953 63.200 0.051 0.000 0.798 324 S HN 0.627 nan 8.310 nan 0.000 0.488 325 A N 0.362 123.178 122.820 -0.007 0.000 2.564 325 A HA 0.884 5.206 4.320 0.004 0.000 0.288 325 A C -0.108 177.455 177.584 -0.036 0.000 1.164 325 A CA -0.579 51.447 52.037 -0.018 0.000 0.712 325 A CB 0.604 19.595 19.000 -0.015 0.000 1.303 325 A HN 0.747 nan 8.150 nan 0.000 0.418 326 A N 0.000 122.802 122.820 -0.030 0.000 2.254 326 A HA 0.000 4.322 4.320 0.004 0.000 0.244 326 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 326 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486