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 1p1r_1_D DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N 0.901 115.434 114.554 -0.036 0.000 3.100 2 T HA 0.600 4.950 4.350 0.000 0.000 0.253 2 T C 0.885 175.546 174.700 -0.063 0.000 1.118 2 T CA 0.518 62.578 62.100 -0.067 0.000 1.058 2 T CB -0.164 68.634 68.868 -0.117 0.000 0.953 2 T HN 0.997 nan 8.240 nan 0.000 0.515 3 A N 0.856 123.651 122.820 -0.042 0.000 2.520 3 A HA 0.521 4.841 4.320 0.000 0.000 0.245 3 A C 1.741 179.301 177.584 -0.039 0.000 1.072 3 A CA 0.250 52.264 52.037 -0.037 0.000 0.761 3 A CB -1.047 17.938 19.000 -0.025 0.000 1.004 3 A HN 1.382 nan 8.150 nan 0.000 0.499 4 G N 1.827 110.602 108.800 -0.043 0.000 2.199 4 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 4 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 4 G C 0.231 175.105 174.900 -0.042 0.000 0.982 4 G CA 0.839 45.915 45.100 -0.039 0.000 0.632 4 G HN 0.873 nan 8.290 nan 0.000 0.529 5 K N 0.173 120.542 120.400 -0.052 0.000 2.156 5 K HA 0.649 4.969 4.320 0.000 0.000 0.254 5 K C 0.338 176.897 176.600 -0.068 0.000 0.950 5 K CA -0.973 55.282 56.287 -0.053 0.000 0.849 5 K CB 2.736 35.204 32.500 -0.053 0.000 1.100 5 K HN 0.017 nan 8.250 nan 0.000 0.434 6 V N 3.533 123.414 119.914 -0.055 0.000 2.599 6 V HA 0.013 4.133 4.120 0.000 0.000 0.300 6 V C 0.371 176.416 176.094 -0.082 0.000 1.034 6 V CA 0.279 62.545 62.300 -0.057 0.000 1.115 6 V CB -0.032 31.774 31.823 -0.029 0.000 0.934 6 V HN 0.563 nan 8.190 nan 0.000 0.485 7 I N 5.652 126.152 120.570 -0.118 0.000 2.359 7 I HA 0.355 4.525 4.170 0.000 0.000 0.294 7 I C 0.305 176.376 176.117 -0.076 0.000 0.987 7 I CA -0.474 60.721 61.300 -0.175 0.000 1.225 7 I CB 1.207 38.958 38.000 -0.415 0.000 1.366 7 I HN 0.536 nan 8.210 nan 0.000 0.466 8 K N 6.120 126.495 120.400 -0.042 0.000 2.211 8 K HA 0.575 4.895 4.320 0.000 0.000 0.275 8 K C -0.813 175.822 176.600 0.060 0.000 1.024 8 K CA -0.467 55.836 56.287 0.026 0.000 0.887 8 K CB 1.430 33.949 32.500 0.032 0.000 1.084 8 K HN 0.787 nan 8.250 nan 0.000 0.463 9 C N 0.100 119.471 119.300 0.118 0.000 3.336 9 C HA 0.535 4.995 4.460 0.000 0.000 0.339 9 C C -1.442 173.662 174.990 0.190 0.000 1.468 9 C CA -1.357 57.770 59.018 0.182 0.000 1.287 9 C CB 1.263 29.182 27.740 0.298 0.000 1.682 9 C HN 0.528 nan 8.230 nan 0.000 0.451 10 K N 1.111 121.650 120.400 0.231 0.000 2.143 10 K HA 0.804 5.124 4.320 0.000 0.000 0.272 10 K C -0.049 176.750 176.600 0.331 0.000 1.001 10 K CA 0.273 56.724 56.287 0.272 0.000 0.915 10 K CB 1.556 34.256 32.500 0.333 0.000 1.047 10 K HN 1.225 nan 8.250 nan 0.000 0.458 11 A N 0.659 123.658 122.820 0.299 0.000 2.556 11 A HA 0.716 5.036 4.320 0.000 0.000 0.294 11 A C -1.345 176.411 177.584 0.286 0.000 1.091 11 A CA -0.751 51.480 52.037 0.324 0.000 0.704 11 A CB 1.643 20.667 19.000 0.039 0.000 1.300 11 A HN 0.593 nan 8.150 nan 0.000 0.406 12 A N 0.968 123.994 122.820 0.344 0.000 2.294 12 A HA 0.582 4.902 4.320 0.000 0.000 0.316 12 A C -0.404 177.258 177.584 0.130 0.000 1.359 12 A CA -0.277 51.838 52.037 0.131 0.000 0.956 12 A CB -0.292 18.657 19.000 -0.085 0.000 1.155 12 A HN 1.106 nan 8.150 nan 0.000 0.544 13 V N 3.611 123.537 119.914 0.020 0.000 2.481 13 V HA 0.310 4.430 4.120 0.000 0.000 0.286 13 V C -0.181 175.790 176.094 -0.205 0.000 1.042 13 V CA -0.477 61.687 62.300 -0.226 0.000 0.928 13 V CB 1.393 32.870 31.823 -0.576 0.000 0.986 13 V HN 0.770 nan 8.190 nan 0.000 0.462 14 L N 4.494 125.577 121.223 -0.233 0.000 2.277 14 L HA 0.428 4.768 4.340 0.000 0.000 0.284 14 L C 0.001 176.715 176.870 -0.260 0.000 1.028 14 L CA 0.273 54.957 54.840 -0.260 0.000 0.835 14 L CB 0.889 42.776 42.059 -0.287 0.000 1.215 14 L HN 0.732 nan 8.230 nan 0.000 0.425 15 W N 2.526 123.779 121.300 -0.078 0.000 2.523 15 W HA 0.168 4.828 4.660 0.000 0.000 0.278 15 W C 0.373 176.862 176.519 -0.050 0.000 1.236 15 W CA -0.073 57.247 57.345 -0.042 0.000 1.306 15 W CB 0.401 29.839 29.460 -0.036 0.000 1.101 15 W HN 0.417 nan 8.180 nan 0.000 0.577 16 E N -0.549 119.724 120.200 0.121 0.000 2.413 16 E HA 0.142 4.492 4.350 0.000 0.000 0.277 16 E C -0.915 175.654 176.600 -0.051 0.000 0.958 16 E CA -1.027 55.395 56.400 0.038 0.000 0.779 16 E CB 1.387 31.112 29.700 0.041 0.000 1.278 16 E HN -0.030 nan 8.360 nan 0.000 0.456 17 E N 1.256 121.425 120.200 -0.053 0.000 2.418 17 E HA 0.075 4.425 4.350 0.000 0.000 0.261 17 E C -0.645 175.903 176.600 -0.088 0.000 1.070 17 E CA -0.383 55.968 56.400 -0.082 0.000 0.931 17 E CB 0.465 30.133 29.700 -0.052 0.000 0.954 17 E HN 0.508 nan 8.360 nan 0.000 0.439 18 K N 0.305 120.638 120.400 -0.112 0.000 3.129 18 K HA -0.148 4.172 4.320 0.000 0.000 0.273 18 K C -0.864 175.671 176.600 -0.109 0.000 1.123 18 K CA 0.793 57.024 56.287 -0.095 0.000 0.800 18 K CB -0.842 31.626 32.500 -0.052 0.000 1.238 18 K HN 0.466 nan 8.250 nan 0.000 0.492 19 K N -0.231 120.069 120.400 -0.167 0.000 2.395 19 K HA 0.472 4.792 4.320 0.000 0.000 0.247 19 K C -2.624 173.815 176.600 -0.269 0.000 0.973 19 K CA -2.280 53.911 56.287 -0.160 0.000 0.828 19 K CB 1.346 33.782 32.500 -0.106 0.000 1.272 19 K HN -0.250 nan 8.250 nan 0.000 0.439 20 P HA 0.100 nan 4.420 nan 0.000 0.269 20 P C -0.407 176.722 177.300 -0.284 0.000 1.217 20 P CA -0.051 62.920 63.100 -0.214 0.000 0.783 20 P CB 0.204 31.857 31.700 -0.078 0.000 0.898 21 F N -0.030 119.803 119.950 -0.195 0.000 2.563 21 F HA 0.139 4.666 4.527 0.000 0.000 0.363 21 F C 1.492 177.234 175.800 -0.096 0.000 1.123 21 F CA 0.633 58.528 58.000 -0.175 0.000 1.307 21 F CB 0.190 39.026 39.000 -0.274 0.000 1.115 21 F HN 0.094 nan 8.300 nan 0.000 0.592 22 S N 4.351 120.138 115.700 0.144 0.000 2.438 22 S HA 0.470 4.941 4.470 0.000 0.000 0.316 22 S C -0.463 174.203 174.600 0.110 0.000 1.084 22 S CA -0.912 57.377 58.200 0.149 0.000 1.107 22 S CB -0.071 63.317 63.200 0.313 0.000 0.981 22 S HN 0.369 nan 8.310 nan 0.000 0.466 23 I N 5.498 126.092 120.570 0.039 0.000 2.421 23 I HA 0.293 4.464 4.170 0.000 0.000 0.291 23 I C 0.566 176.734 176.117 0.086 0.000 1.089 23 I CA 0.305 61.612 61.300 0.012 0.000 1.354 23 I CB -0.098 37.855 38.000 -0.078 0.000 1.413 23 I HN 0.649 nan 8.210 nan 0.000 0.513 24 E N 4.909 125.183 120.200 0.123 0.000 2.312 24 E HA 0.291 4.641 4.350 0.000 0.000 0.267 24 E C -0.648 176.036 176.600 0.140 0.000 0.894 24 E CA -0.850 55.640 56.400 0.151 0.000 0.773 24 E CB 2.455 32.277 29.700 0.204 0.000 1.241 24 E HN 0.470 nan 8.360 nan 0.000 0.432 25 E N 1.628 121.907 120.200 0.132 0.000 2.290 25 E HA 0.263 4.613 4.350 0.000 0.000 0.277 25 E C -0.512 176.163 176.600 0.125 0.000 1.035 25 E CA -0.442 56.032 56.400 0.123 0.000 0.873 25 E CB 0.785 30.546 29.700 0.103 0.000 1.029 25 E HN 0.317 nan 8.360 nan 0.000 0.419 26 V N 0.977 120.965 119.914 0.123 0.000 2.960 26 V HA 0.569 4.689 4.120 0.000 0.000 0.315 26 V C -0.646 175.526 176.094 0.131 0.000 1.087 26 V CA -0.953 61.422 62.300 0.124 0.000 0.982 26 V CB 1.877 33.763 31.823 0.106 0.000 1.039 26 V HN 0.691 nan 8.190 nan 0.000 0.437 27 E N 1.265 121.545 120.200 0.134 0.000 2.151 27 E HA 0.632 4.982 4.350 0.000 0.000 0.275 27 E C -1.422 175.258 176.600 0.133 0.000 0.936 27 E CA -0.734 55.727 56.400 0.102 0.000 0.777 27 E CB 2.320 32.062 29.700 0.070 0.000 1.108 27 E HN 0.619 nan 8.360 nan 0.000 0.401 28 V N 2.774 122.738 119.914 0.083 0.000 2.334 28 V HA 0.367 4.487 4.120 0.000 0.000 0.281 28 V C 0.305 176.370 176.094 -0.049 0.000 1.016 28 V CA -0.767 61.555 62.300 0.037 0.000 0.832 28 V CB 1.083 32.960 31.823 0.089 0.000 0.999 28 V HN 0.807 nan 8.190 nan 0.000 0.439 29 A N 8.489 131.264 122.820 -0.076 0.000 2.466 29 A HA 0.584 4.904 4.320 0.000 0.000 0.238 29 A C -2.057 175.479 177.584 -0.079 0.000 1.074 29 A CA -0.848 51.148 52.037 -0.068 0.000 0.774 29 A CB -0.187 18.775 19.000 -0.063 0.000 1.015 29 A HN 0.631 nan 8.150 nan 0.000 0.498 30 P HA 0.224 nan 4.420 nan 0.000 0.272 30 P C -2.680 174.584 177.300 -0.060 0.000 1.230 30 P CA -1.285 61.778 63.100 -0.062 0.000 0.788 30 P CB -0.362 31.305 31.700 -0.054 0.000 0.949 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.082 177.186 177.300 -0.054 0.000 1.216 31 P CA 0.263 63.331 63.100 -0.053 0.000 0.771 31 P CB 0.890 32.564 31.700 -0.043 0.000 0.864 32 K N 1.472 121.840 120.400 -0.053 0.000 2.488 32 K HA 0.525 4.845 4.320 0.000 0.000 0.255 32 K C 0.481 177.043 176.600 -0.063 0.000 1.036 32 K CA -0.808 55.449 56.287 -0.050 0.000 0.990 32 K CB 0.257 32.733 32.500 -0.039 0.000 1.304 32 K HN 0.475 nan 8.250 nan 0.000 0.505 33 A N 0.864 123.643 122.820 -0.068 0.000 2.567 33 A HA -0.014 4.306 4.320 0.000 0.000 0.240 33 A C -0.453 177.084 177.584 -0.077 0.000 1.053 33 A CA 0.493 52.445 52.037 -0.142 0.000 0.755 33 A CB -0.891 18.063 19.000 -0.077 0.000 0.978 33 A HN 0.907 nan 8.150 nan 0.000 0.507 34 H N -0.561 118.492 119.070 -0.029 0.000 2.861 34 H HA -0.162 4.394 4.556 0.000 0.000 0.289 34 H C -0.021 175.285 175.328 -0.036 0.000 1.176 34 H CA 1.530 57.560 56.048 -0.030 0.000 1.146 34 H CB -1.559 28.185 29.762 -0.031 0.000 1.330 34 H HN 0.862 nan 8.280 nan 0.000 0.379 35 E N -0.177 120.030 120.200 0.011 0.000 2.281 35 E HA 0.682 5.032 4.350 0.000 0.000 0.262 35 E C -0.542 176.048 176.600 -0.016 0.000 0.933 35 E CA -1.126 55.270 56.400 -0.007 0.000 0.809 35 E CB 3.031 32.712 29.700 -0.031 0.000 1.242 35 E HN -0.012 nan 8.360 nan 0.000 0.418 36 V N 1.600 121.507 119.914 -0.011 0.000 2.577 36 V HA 0.385 4.505 4.120 0.000 0.000 0.303 36 V C -0.593 175.502 176.094 0.001 0.000 1.042 36 V CA -0.770 61.527 62.300 -0.005 0.000 0.872 36 V CB 1.769 33.593 31.823 0.001 0.000 0.998 36 V HN 0.537 nan 8.190 nan 0.000 0.423 37 R N 4.442 124.948 120.500 0.009 0.000 2.294 37 R HA 0.749 5.089 4.340 0.000 0.000 0.319 37 R C -1.264 175.075 176.300 0.065 0.000 0.984 37 R CA -0.413 55.709 56.100 0.037 0.000 0.861 37 R CB 1.025 31.344 30.300 0.031 0.000 1.104 37 R HN 0.721 nan 8.270 nan 0.000 0.451 38 I N 3.746 124.357 120.570 0.069 0.000 2.433 38 I HA 0.278 4.448 4.170 0.000 0.000 0.292 38 I C -0.255 175.822 176.117 -0.066 0.000 1.001 38 I CA -0.870 60.434 61.300 0.008 0.000 1.119 38 I CB 2.027 40.007 38.000 -0.032 0.000 1.289 38 I HN 0.468 nan 8.210 nan 0.000 0.438 39 K N 6.203 126.499 120.400 -0.173 0.000 2.285 39 K HA 0.342 4.662 4.320 0.000 0.000 0.286 39 K C -0.387 175.916 176.600 -0.495 0.000 1.072 39 K CA -0.684 55.261 56.287 -0.571 0.000 0.913 39 K CB 0.768 33.005 32.500 -0.438 0.000 1.067 39 K HN 0.450 nan 8.250 nan 0.000 0.479 40 M N 4.283 123.450 119.600 -0.722 0.000 2.239 40 M HA -0.002 4.478 4.480 0.000 0.000 0.348 40 M C 0.176 176.148 176.300 -0.547 0.000 1.239 40 M CA 0.374 55.224 55.300 -0.750 0.000 1.114 40 M CB 1.397 33.180 32.600 -1.363 0.000 1.641 40 M HN 0.557 nan 8.290 nan 0.000 0.453 41 V N 2.524 122.324 119.914 -0.190 0.000 2.911 41 V HA 0.529 4.650 4.120 0.000 0.000 0.237 41 V C 0.188 176.443 176.094 0.268 0.000 1.156 41 V CA 0.761 63.087 62.300 0.042 0.000 1.180 41 V CB 0.321 32.145 31.823 0.001 0.000 0.932 41 V HN 0.889 nan 8.190 nan 0.000 0.483 42 A N -0.869 122.086 122.820 0.225 0.000 2.520 42 A HA 0.745 5.066 4.320 0.000 0.000 0.298 42 A C -0.709 177.020 177.584 0.241 0.000 1.051 42 A CA -0.178 51.994 52.037 0.224 0.000 0.690 42 A CB 2.088 21.146 19.000 0.097 0.000 1.281 42 A HN 0.054 nan 8.150 nan 0.000 0.402 43 T N 0.508 115.207 114.554 0.241 0.000 2.952 43 T HA 0.649 5.000 4.350 0.000 0.000 0.305 43 T C 0.159 174.947 174.700 0.147 0.000 1.064 43 T CA 0.331 62.567 62.100 0.226 0.000 1.008 43 T CB 1.231 70.343 68.868 0.406 0.000 1.078 43 T HN 1.579 nan 8.240 nan 0.000 0.459 44 G N 2.780 111.637 108.800 0.094 0.000 2.451 44 G HA2 0.635 4.596 3.960 0.000 0.000 0.303 44 G HA3 0.635 4.596 3.960 0.000 0.000 0.303 44 G C -0.497 174.443 174.900 0.067 0.000 1.166 44 G CA -0.688 44.437 45.100 0.042 0.000 0.884 44 G HN 0.827 nan 8.290 nan 0.000 0.514 45 I N 0.917 121.463 120.570 -0.040 0.000 2.291 45 I HA 0.199 4.369 4.170 0.000 0.000 0.290 45 I C 0.239 176.279 176.117 -0.129 0.000 1.050 45 I CA -0.381 60.831 61.300 -0.147 0.000 1.245 45 I CB 0.964 38.658 38.000 -0.511 0.000 1.405 45 I HN 0.354 nan 8.210 nan 0.000 0.478 46 C N 6.388 125.677 119.300 -0.018 0.000 2.366 46 C HA 0.382 4.842 4.460 0.000 0.000 0.345 46 C C 1.962 176.980 174.990 0.046 0.000 1.209 46 C CA -0.663 58.377 59.018 0.036 0.000 2.050 46 C CB 1.323 29.133 27.740 0.118 0.000 2.359 46 C HN 0.957 nan 8.230 nan 0.000 0.527 47 R N 2.394 122.880 120.500 -0.024 0.000 2.139 47 R HA -0.073 4.267 4.340 0.000 0.000 0.243 47 R C 2.048 178.161 176.300 -0.311 0.000 1.145 47 R CA 2.447 58.458 56.100 -0.148 0.000 0.976 47 R CB -0.610 29.589 30.300 -0.169 0.000 0.866 47 R HN 0.833 nan 8.270 nan 0.000 0.449 48 S N 0.681 116.313 115.700 -0.113 0.000 2.399 48 S HA -0.111 4.359 4.470 0.000 0.000 0.231 48 S C 1.132 175.833 174.600 0.168 0.000 1.022 48 S CA 1.368 59.558 58.200 -0.016 0.000 0.983 48 S CB -0.260 62.939 63.200 -0.001 0.000 0.803 48 S HN 0.460 nan 8.310 nan 0.000 0.480 49 D N 1.140 121.732 120.400 0.320 0.000 2.117 49 D HA -0.113 4.527 4.640 0.000 0.000 0.198 49 D C 1.623 178.177 176.300 0.424 0.000 0.982 49 D CA 1.119 55.356 54.000 0.395 0.000 0.828 49 D CB -0.402 40.807 40.800 0.681 0.000 0.967 49 D HN 0.382 nan 8.370 nan 0.000 0.464 50 D N -0.096 120.585 120.400 0.469 0.000 2.178 50 D HA -0.169 4.471 4.640 0.000 0.000 0.202 50 D C 1.818 178.259 176.300 0.235 0.000 0.974 50 D CA 0.947 55.190 54.000 0.404 0.000 0.841 50 D CB 0.079 41.089 40.800 0.350 0.000 0.953 50 D HN 0.112 nan 8.370 nan 0.000 0.478 51 H N -0.588 118.573 119.070 0.153 0.000 2.422 51 H HA -0.047 4.509 4.556 0.000 0.000 0.298 51 H C 2.236 177.579 175.328 0.026 0.000 1.098 51 H CA 0.917 57.013 56.048 0.081 0.000 1.315 51 H CB -0.461 29.350 29.762 0.081 0.000 1.382 51 H HN 0.137 nan 8.280 nan 0.000 0.523 52 V N 0.120 120.099 119.914 0.107 0.000 2.358 52 V HA -0.183 3.937 4.120 0.000 0.000 0.246 52 V C 2.659 178.714 176.094 -0.065 0.000 1.047 52 V CA 1.257 63.528 62.300 -0.047 0.000 1.035 52 V CB -0.627 31.038 31.823 -0.263 0.000 0.658 52 V HN 0.205 nan 8.190 nan 0.000 0.452 53 V N 1.073 120.946 119.914 -0.069 0.000 2.343 53 V HA -0.209 3.911 4.120 0.000 0.000 0.247 53 V C 2.596 178.649 176.094 -0.068 0.000 1.051 53 V CA 2.279 64.486 62.300 -0.155 0.000 1.036 53 V CB -0.871 30.810 31.823 -0.237 0.000 0.654 53 V HN 0.752 nan 8.190 nan 0.000 0.451 54 S N -0.001 115.708 115.700 0.014 0.000 2.522 54 S HA 0.168 4.638 4.470 0.000 0.000 0.227 54 S C 1.738 176.344 174.600 0.010 0.000 0.986 54 S CA 0.858 59.075 58.200 0.029 0.000 0.929 54 S CB 0.203 63.458 63.200 0.091 0.000 0.769 54 S HN 1.250 nan 8.310 nan 0.000 0.529 55 G N 0.305 109.106 108.800 0.003 0.000 2.162 55 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 55 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 55 G C 0.741 175.633 174.900 -0.013 0.000 0.976 55 G CA 0.677 45.773 45.100 -0.008 0.000 0.655 55 G HN 0.503 nan 8.290 nan 0.000 0.533 56 T N -0.684 113.860 114.554 -0.016 0.000 2.746 56 T HA 0.065 4.415 4.350 0.000 0.000 0.267 56 T C 0.910 175.559 174.700 -0.084 0.000 1.039 56 T CA 1.534 63.573 62.100 -0.103 0.000 1.142 56 T CB 0.018 68.723 68.868 -0.271 0.000 0.866 56 T HN 0.390 nan 8.240 nan 0.000 0.444 57 L N 1.991 123.215 121.223 0.003 0.000 2.305 57 L HA 0.508 4.848 4.340 0.000 0.000 0.284 57 L C -0.935 175.964 176.870 0.048 0.000 1.013 57 L CA -0.653 54.217 54.840 0.050 0.000 0.819 57 L CB 1.473 43.624 42.059 0.153 0.000 1.227 57 L HN -0.152 nan 8.230 nan 0.000 0.417 58 V N 4.484 124.421 119.914 0.039 0.000 2.407 58 V HA 0.654 4.774 4.120 0.000 0.000 0.278 58 V C 0.193 176.316 176.094 0.048 0.000 1.037 58 V CA -0.192 62.123 62.300 0.025 0.000 0.900 58 V CB 1.281 33.110 31.823 0.010 0.000 0.983 58 V HN 0.880 nan 8.190 nan 0.000 0.459 59 T N 6.075 120.647 114.554 0.030 0.000 2.932 59 T HA 0.496 4.846 4.350 0.000 0.000 0.318 59 T C -2.960 171.705 174.700 -0.058 0.000 1.265 59 T CA -1.263 60.861 62.100 0.040 0.000 1.036 59 T CB 2.172 71.151 68.868 0.185 0.000 1.209 59 T HN 0.408 nan 8.240 nan 0.000 0.484 60 P HA 0.307 nan 4.420 nan 0.000 0.265 60 P C -0.859 176.251 177.300 -0.317 0.000 1.193 60 P CA -0.046 62.819 63.100 -0.392 0.000 0.765 60 P CB 0.298 31.454 31.700 -0.906 0.000 0.823 61 L N 4.960 126.114 121.223 -0.115 0.000 2.322 61 L HA 0.580 4.920 4.340 0.000 0.000 0.269 61 L C -1.898 175.102 176.870 0.218 0.000 1.012 61 L CA -2.353 52.514 54.840 0.044 0.000 0.815 61 L CB 1.503 43.573 42.059 0.018 0.000 1.295 61 L HN 0.258 nan 8.230 nan 0.000 0.438 62 P HA 0.245 nan 4.420 nan 0.000 0.274 62 P C -1.114 176.193 177.300 0.012 0.000 1.246 62 P CA -0.259 62.845 63.100 0.006 0.000 0.795 62 P CB 2.249 33.826 31.700 -0.205 0.000 1.006 63 V N 1.704 121.542 119.914 -0.127 0.000 3.012 63 V HA 0.404 4.524 4.120 0.000 0.000 0.307 63 V C -0.894 175.115 176.094 -0.143 0.000 1.166 63 V CA -1.001 61.266 62.300 -0.055 0.000 0.974 63 V CB 2.181 33.994 31.823 -0.017 0.000 1.040 63 V HN 0.340 nan 8.190 nan 0.000 0.428 64 I N 5.761 126.236 120.570 -0.158 0.000 2.306 64 I HA 0.612 4.782 4.170 0.000 0.000 0.288 64 I C 0.776 176.873 176.117 -0.033 0.000 1.036 64 I CA 0.050 61.250 61.300 -0.167 0.000 1.221 64 I CB 1.354 39.044 38.000 -0.517 0.000 1.385 64 I HN 0.817 nan 8.210 nan 0.000 0.472 65 A N 4.902 127.719 122.820 -0.005 0.000 2.445 65 A HA 0.875 5.195 4.320 0.000 0.000 0.270 65 A C 0.561 177.799 177.584 -0.577 0.000 1.495 65 A CA 0.108 52.021 52.037 -0.207 0.000 0.840 65 A CB -0.066 18.795 19.000 -0.231 0.000 1.472 65 A HN 1.004 nan 8.150 nan 0.000 0.541 66 G N -1.761 106.462 108.800 -0.961 0.000 3.190 66 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 66 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 66 G C -0.264 174.528 174.900 -0.180 0.000 1.033 66 G CA 0.386 44.699 45.100 -1.311 0.000 0.797 66 G HN 2.244 nan 8.290 nan 0.000 0.567 67 H N 0.045 119.029 119.070 -0.143 0.000 3.881 67 H HA 0.280 4.836 4.556 0.000 0.000 0.266 67 H C 0.164 175.526 175.328 0.056 0.000 1.153 67 H CA 0.483 56.516 56.048 -0.025 0.000 1.181 67 H CB 0.712 30.403 29.762 -0.119 0.000 1.555 67 H HN 0.630 nan 8.280 nan 0.000 0.800 68 E N 1.619 121.591 120.200 -0.380 0.000 2.101 68 E HA 0.642 4.992 4.350 0.000 0.000 0.260 68 E C -1.157 175.429 176.600 -0.023 0.000 0.897 68 E CA -0.580 55.734 56.400 -0.144 0.000 0.744 68 E CB 0.981 30.539 29.700 -0.237 0.000 1.140 68 E HN 0.497 nan 8.360 nan 0.000 0.419 69 A N 2.747 125.585 122.820 0.031 0.000 2.564 69 A HA 0.885 5.205 4.320 0.000 0.000 0.291 69 A C -1.687 175.916 177.584 0.031 0.000 1.102 69 A CA -0.196 51.869 52.037 0.047 0.000 0.660 69 A CB 1.501 20.531 19.000 0.050 0.000 1.283 69 A HN 0.640 nan 8.150 nan 0.000 0.430 70 A N -0.821 122.012 122.820 0.022 0.000 2.549 70 A HA 0.971 5.292 4.320 0.000 0.000 0.297 70 A C -0.097 177.468 177.584 -0.031 0.000 1.061 70 A CA 0.129 52.166 52.037 -0.001 0.000 0.690 70 A CB 1.403 20.406 19.000 0.004 0.000 1.287 70 A HN 2.570 nan 8.150 nan 0.000 0.402 71 G N -0.415 108.356 108.800 -0.049 0.000 2.706 71 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 71 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 71 G C -1.664 173.198 174.900 -0.063 0.000 1.307 71 G CA -0.524 44.521 45.100 -0.090 0.000 0.790 71 G HN 0.800 nan 8.290 nan 0.000 0.503 72 I N 0.480 121.004 120.570 -0.078 0.000 2.498 72 I HA 0.335 4.505 4.170 0.000 0.000 0.290 72 I C -0.140 175.960 176.117 -0.030 0.000 1.032 72 I CA -1.040 60.234 61.300 -0.043 0.000 1.073 72 I CB 2.378 40.356 38.000 -0.036 0.000 1.251 72 I HN 0.150 nan 8.210 nan 0.000 0.426 73 V N 5.856 125.764 119.914 -0.009 0.000 2.529 73 V HA -0.029 4.091 4.120 0.000 0.000 0.292 73 V C 1.304 177.412 176.094 0.025 0.000 1.028 73 V CA 0.346 62.649 62.300 0.006 0.000 1.074 73 V CB 0.798 32.624 31.823 0.005 0.000 0.958 73 V HN 0.866 nan 8.190 nan 0.000 0.481 74 E N 3.505 123.737 120.200 0.055 0.000 2.102 74 E HA 0.005 4.355 4.350 0.000 0.000 0.190 74 E C 0.669 177.292 176.600 0.038 0.000 0.971 74 E CA 1.085 57.532 56.400 0.080 0.000 0.821 74 E CB 0.733 30.544 29.700 0.185 0.000 0.777 74 E HN 0.837 nan 8.360 nan 0.000 0.460 75 S N -0.165 115.549 115.700 0.024 0.000 2.567 75 S HA 0.560 5.030 4.470 0.000 0.000 0.270 75 S C -0.410 174.186 174.600 -0.007 0.000 1.152 75 S CA -0.941 57.259 58.200 0.001 0.000 0.835 75 S CB 1.078 64.271 63.200 -0.012 0.000 1.115 75 S HN 0.255 nan 8.310 nan 0.000 0.459 76 I N -0.676 119.883 120.570 -0.018 0.000 2.646 76 I HA 0.926 5.097 4.170 0.000 0.000 0.299 76 I C 0.429 176.518 176.117 -0.046 0.000 1.036 76 I CA -1.083 60.200 61.300 -0.027 0.000 1.074 76 I CB 1.560 39.545 38.000 -0.024 0.000 1.258 76 I HN 0.856 nan 8.210 nan 0.000 0.430 77 G N 2.150 110.914 108.800 -0.061 0.000 2.580 77 G HA2 0.287 4.247 3.960 0.000 0.000 0.278 77 G HA3 0.287 4.247 3.960 0.000 0.000 0.278 77 G C -0.523 174.298 174.900 -0.132 0.000 1.212 77 G CA -0.386 44.661 45.100 -0.088 0.000 0.939 77 G HN 0.823 nan 8.290 nan 0.000 0.513 78 E N -0.776 119.332 120.200 -0.154 0.000 2.529 78 E HA 0.357 4.707 4.350 0.000 0.000 0.259 78 E C 1.336 177.720 176.600 -0.360 0.000 0.966 78 E CA 1.638 57.925 56.400 -0.188 0.000 0.937 78 E CB 0.169 29.778 29.700 -0.151 0.000 0.923 78 E HN 1.271 nan 8.360 nan 0.000 0.468 79 G N 2.652 111.288 108.800 -0.273 0.000 2.195 79 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 79 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 79 G C 0.144 174.949 174.900 -0.159 0.000 0.984 79 G CA 0.023 44.932 45.100 -0.318 0.000 0.633 79 G HN 0.586 nan 8.290 nan 0.000 0.525 80 V N 2.036 121.872 119.914 -0.131 0.000 2.585 80 V HA 0.430 4.550 4.120 0.000 0.000 0.296 80 V C 1.673 177.776 176.094 0.015 0.000 1.035 80 V CA 1.603 63.904 62.300 0.002 0.000 1.084 80 V CB 1.242 33.056 31.823 -0.016 0.000 0.953 80 V HN 0.824 nan 8.190 nan 0.000 0.483 81 T N -1.310 113.270 114.554 0.043 0.000 2.958 81 T HA -0.023 4.327 4.350 0.000 0.000 0.256 81 T C 1.296 176.008 174.700 0.021 0.000 0.983 81 T CA 0.512 62.629 62.100 0.028 0.000 0.924 81 T CB 0.207 69.097 68.868 0.036 0.000 1.136 81 T HN 0.702 nan 8.240 nan 0.000 0.506 82 T N 0.711 115.280 114.554 0.023 0.000 3.044 82 T HA 0.450 4.801 4.350 0.000 0.000 0.250 82 T C 0.562 175.269 174.700 0.012 0.000 1.081 82 T CA 0.359 62.469 62.100 0.017 0.000 1.040 82 T CB -0.216 68.662 68.868 0.017 0.000 0.962 82 T HN 0.626 nan 8.240 nan 0.000 0.506 83 V N -1.741 118.179 119.914 0.010 0.000 3.078 83 V HA 0.855 4.975 4.120 0.000 0.000 0.311 83 V C -1.356 174.739 176.094 0.003 0.000 1.138 83 V CA -1.708 60.595 62.300 0.006 0.000 1.007 83 V CB 2.205 34.031 31.823 0.005 0.000 1.045 83 V HN 0.219 nan 8.190 nan 0.000 0.432 84 R N 1.336 121.837 120.500 0.002 0.000 2.837 84 R HA 0.657 4.997 4.340 0.000 0.000 0.271 84 R C -2.996 173.305 176.300 0.001 0.000 0.993 84 R CA -2.067 54.032 56.100 -0.000 0.000 0.931 84 R CB 2.276 32.576 30.300 -0.000 0.000 1.206 84 R HN 0.513 nan 8.270 nan 0.000 0.474 85 P HA -0.060 nan 4.420 nan 0.000 0.261 85 P C 0.514 177.817 177.300 0.005 0.000 1.173 85 P CA 1.412 64.515 63.100 0.005 0.000 0.760 85 P CB 0.493 32.195 31.700 0.004 0.000 0.783 86 G N 2.009 110.813 108.800 0.007 0.000 2.234 86 G HA2 -0.194 3.766 3.960 0.000 0.000 0.235 86 G HA3 -0.194 3.766 3.960 0.000 0.000 0.235 86 G C -0.012 174.889 174.900 0.001 0.000 0.997 86 G CA -0.282 44.821 45.100 0.005 0.000 0.623 86 G HN 0.505 nan 8.290 nan 0.000 0.514 87 D N 1.621 122.022 120.400 0.001 0.000 2.414 87 D HA 0.372 5.013 4.640 0.000 0.000 0.242 87 D C 0.822 177.121 176.300 -0.003 0.000 1.129 87 D CA 0.322 54.322 54.000 0.000 0.000 0.885 87 D CB 0.683 41.484 40.800 0.001 0.000 1.198 87 D HN 0.369 nan 8.370 nan 0.000 0.437 88 K N 0.674 121.073 120.400 -0.002 0.000 2.298 88 K HA 0.366 4.686 4.320 0.000 0.000 0.280 88 K C -0.162 176.437 176.600 -0.002 0.000 1.032 88 K CA -0.470 55.814 56.287 -0.004 0.000 0.958 88 K CB 0.942 33.443 32.500 0.001 0.000 0.978 88 K HN 0.261 nan 8.250 nan 0.000 0.472 89 V N 0.017 119.928 119.914 -0.007 0.000 3.049 89 V HA 0.591 4.711 4.120 0.000 0.000 0.309 89 V C -0.757 175.335 176.094 -0.003 0.000 1.148 89 V CA -1.133 61.165 62.300 -0.004 0.000 0.990 89 V CB 1.740 33.559 31.823 -0.007 0.000 1.039 89 V HN 0.610 nan 8.190 nan 0.000 0.430 90 I N 3.191 123.763 120.570 0.004 0.000 2.418 90 I HA 0.530 4.700 4.170 0.000 0.000 0.287 90 I C -2.517 173.599 176.117 -0.001 0.000 1.008 90 I CA -2.165 59.141 61.300 0.009 0.000 1.104 90 I CB 2.766 40.783 38.000 0.028 0.000 1.264 90 I HN 0.498 nan 8.210 nan 0.000 0.438 91 P HA 0.186 nan 4.420 nan 0.000 0.271 91 P C -1.020 176.259 177.300 -0.034 0.000 1.218 91 P CA -0.083 63.015 63.100 -0.003 0.000 0.780 91 P CB 0.518 32.234 31.700 0.026 0.000 0.901 92 L N 3.707 124.879 121.223 -0.085 0.000 2.295 92 L HA 0.347 4.687 4.340 0.000 0.000 0.281 92 L C 1.360 178.097 176.870 -0.222 0.000 1.018 92 L CA -0.660 54.037 54.840 -0.237 0.000 0.841 92 L CB 0.576 42.501 42.059 -0.224 0.000 1.218 92 L HN 0.391 nan 8.230 nan 0.000 0.424 93 F N 0.228 120.030 119.950 -0.247 0.000 2.365 93 F HA 0.053 4.580 4.527 0.000 0.000 0.300 93 F C 0.790 176.470 175.800 -0.201 0.000 1.090 93 F CA 0.016 57.886 58.000 -0.216 0.000 1.408 93 F CB -0.467 38.407 39.000 -0.210 0.000 1.060 93 F HN 0.244 nan 8.300 nan 0.000 0.534 94 T N 4.455 118.580 114.554 -0.715 0.000 2.756 94 T HA 0.363 4.713 4.350 0.000 0.000 0.290 94 T C -2.470 172.071 174.700 -0.266 0.000 0.985 94 T CA -1.470 60.408 62.100 -0.369 0.000 0.955 94 T CB 1.539 70.155 68.868 -0.418 0.000 0.930 94 T HN -0.087 nan 8.240 nan 0.000 0.451 95 P HA 0.221 nan 4.420 nan 0.000 0.275 95 P C -0.715 176.534 177.300 -0.084 0.000 1.266 95 P CA -0.593 62.437 63.100 -0.118 0.000 0.793 95 P CB 0.661 32.301 31.700 -0.099 0.000 1.074 96 Q N 0.027 119.792 119.800 -0.059 0.000 2.891 96 Q HA 0.234 4.574 4.340 0.000 0.000 0.242 96 Q C 0.689 176.669 176.000 -0.032 0.000 0.959 96 Q CA -0.442 55.344 55.803 -0.029 0.000 0.707 96 Q CB 0.035 28.773 28.738 -0.001 0.000 1.283 96 Q HN 0.619 nan 8.270 nan 0.000 0.480 97 C N 0.897 120.171 119.300 -0.043 0.000 2.432 97 C HA 0.285 4.745 4.460 0.000 0.000 0.280 97 C C 1.679 176.649 174.990 -0.034 0.000 1.353 97 C CA 0.897 59.887 59.018 -0.047 0.000 1.766 97 C CB -1.096 26.607 27.740 -0.060 0.000 1.924 97 C HN 1.059 nan 8.230 nan 0.000 0.509 98 G N 0.535 109.324 108.800 -0.019 0.000 2.184 98 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 98 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 98 G C 0.833 175.727 174.900 -0.010 0.000 0.975 98 G CA 0.869 45.965 45.100 -0.007 0.000 0.642 98 G HN 0.656 nan 8.290 nan 0.000 0.536 99 K N -0.775 119.613 120.400 -0.019 0.000 2.435 99 K HA 0.249 4.569 4.320 0.000 0.000 0.199 99 K C 1.724 178.315 176.600 -0.016 0.000 1.153 99 K CA 0.481 56.756 56.287 -0.020 0.000 0.974 99 K CB 0.546 33.026 32.500 -0.033 0.000 0.997 99 K HN 0.681 nan 8.250 nan 0.000 0.547 100 C N 0.078 119.366 119.300 -0.019 0.000 2.480 100 C HA 0.364 4.825 4.460 0.000 0.000 0.358 100 C C 1.761 176.753 174.990 0.003 0.000 1.309 100 C CA -0.781 58.226 59.018 -0.018 0.000 2.465 100 C CB 1.167 28.885 27.740 -0.038 0.000 2.379 100 C HN 0.431 nan 8.230 nan 0.000 0.642 101 R N 0.309 120.813 120.500 0.007 0.000 2.120 101 R HA -0.054 4.286 4.340 0.000 0.000 0.234 101 R C 1.781 178.118 176.300 0.063 0.000 1.123 101 R CA 1.763 57.883 56.100 0.034 0.000 0.975 101 R CB -0.255 30.062 30.300 0.029 0.000 0.866 101 R HN 0.803 nan 8.270 nan 0.000 0.446 102 V N -0.516 119.419 119.914 0.035 0.000 2.323 102 V HA -0.277 3.843 4.120 0.000 0.000 0.244 102 V C 2.388 178.529 176.094 0.079 0.000 1.041 102 V CA 1.564 63.893 62.300 0.047 0.000 1.025 102 V CB -0.379 31.454 31.823 0.017 0.000 0.656 102 V HN 0.506 nan 8.190 nan 0.000 0.451 103 C N -0.035 119.293 119.300 0.046 0.000 2.411 103 C HA -0.148 4.312 4.460 0.000 0.000 0.279 103 C C 2.659 177.685 174.990 0.061 0.000 1.288 103 C CA 1.017 60.064 59.018 0.047 0.000 1.764 103 C CB -1.048 26.702 27.740 0.017 0.000 1.974 103 C HN 0.525 nan 8.230 nan 0.000 0.498 104 K N -0.880 119.558 120.400 0.062 0.000 2.365 104 K HA -0.022 4.298 4.320 0.000 0.000 0.197 104 K C 0.881 177.524 176.600 0.073 0.000 1.042 104 K CA 0.186 56.505 56.287 0.054 0.000 0.987 104 K CB -0.125 32.396 32.500 0.036 0.000 0.779 104 K HN 0.613 nan 8.250 nan 0.000 0.484 105 H N 1.258 120.338 119.070 0.017 0.000 2.683 105 H HA 0.047 4.603 4.556 0.000 0.000 0.339 105 H C -2.030 173.312 175.328 0.024 0.000 1.081 105 H CA -1.712 54.347 56.048 0.019 0.000 1.432 105 H CB 1.659 31.434 29.762 0.022 0.000 1.462 105 H HN -0.153 nan 8.280 nan 0.000 0.557 106 P HA -0.110 nan 4.420 nan 0.000 0.219 106 P C 0.692 178.070 177.300 0.129 0.000 1.146 106 P CA 1.109 64.191 63.100 -0.029 0.000 0.808 106 P CB 0.518 32.145 31.700 -0.122 0.000 0.779 107 E N -1.224 119.203 120.200 0.378 0.000 2.447 107 E HA 0.181 4.531 4.350 0.000 0.000 0.204 107 E C 1.240 177.942 176.600 0.169 0.000 0.977 107 E CA 0.192 56.744 56.400 0.254 0.000 0.950 107 E CB -0.077 29.768 29.700 0.242 0.000 0.975 107 E HN 0.111 nan 8.360 nan 0.000 0.496 108 G N 2.127 111.044 108.800 0.195 0.000 2.448 108 G HA2 0.231 4.191 3.960 0.000 0.000 0.285 108 G HA3 0.231 4.191 3.960 0.000 0.000 0.285 108 G C 0.517 175.479 174.900 0.103 0.000 1.176 108 G CA -0.300 44.839 45.100 0.065 0.000 0.852 108 G HN 0.126 nan 8.290 nan 0.000 0.530 109 N N 0.031 118.802 118.700 0.117 0.000 2.067 109 N HA 0.018 4.758 4.740 0.000 0.000 0.227 109 N C -0.244 175.388 175.510 0.203 0.000 1.348 109 N CA -0.435 52.704 53.050 0.148 0.000 0.879 109 N CB 0.321 38.907 38.487 0.166 0.000 1.109 109 N HN 0.280 nan 8.380 nan 0.000 0.501 110 F N 3.460 123.416 119.950 0.009 0.000 2.652 110 F HA 0.329 4.856 4.527 0.000 0.000 0.352 110 F C 0.537 176.330 175.800 -0.012 0.000 1.259 110 F CA -1.726 56.273 58.000 -0.001 0.000 1.249 110 F CB -0.774 38.224 39.000 -0.004 0.000 1.628 110 F HN 0.115 nan 8.300 nan 0.000 0.654 111 C N 5.775 125.028 119.300 -0.079 0.000 2.563 111 C HA 0.002 4.462 4.460 0.000 0.000 0.411 111 C C 2.051 176.863 174.990 -0.297 0.000 1.386 111 C CA -0.350 58.582 59.018 -0.143 0.000 1.703 111 C CB -0.664 27.015 27.740 -0.101 0.000 2.596 111 C HN 0.875 nan 8.230 nan 0.000 0.605 112 L N 4.332 125.426 121.223 -0.214 0.000 2.450 112 L HA -0.064 4.276 4.340 0.000 0.000 0.224 112 L C 2.167 178.909 176.870 -0.213 0.000 1.149 112 L CA 1.066 55.768 54.840 -0.230 0.000 0.816 112 L CB -0.538 41.441 42.059 -0.134 0.000 0.932 112 L HN 0.710 nan 8.230 nan 0.000 0.449 113 K N 0.775 121.066 120.400 -0.182 0.000 2.487 113 K HA 0.023 4.344 4.320 0.000 0.000 0.192 113 K C 0.338 176.840 176.600 -0.164 0.000 1.027 113 K CA -0.073 56.126 56.287 -0.146 0.000 1.054 113 K CB -0.794 31.640 32.500 -0.111 0.000 0.824 113 K HN 0.526 nan 8.250 nan 0.000 0.510 114 N N 0.897 119.446 118.700 -0.251 0.000 2.374 114 N HA -0.109 4.631 4.740 0.000 0.000 0.241 114 N C 0.068 175.491 175.510 -0.145 0.000 1.262 114 N CA 0.135 53.050 53.050 -0.227 0.000 0.880 114 N CB 0.497 38.731 38.487 -0.422 0.000 1.105 114 N HN -0.202 nan 8.380 nan 0.000 0.438 115 D N 0.104 120.462 120.400 -0.071 0.000 2.463 115 D HA 0.108 4.748 4.640 0.000 0.000 0.224 115 D C 0.443 176.747 176.300 0.007 0.000 1.174 115 D CA -0.265 53.716 54.000 -0.032 0.000 0.829 115 D CB -0.004 40.782 40.800 -0.022 0.000 0.993 115 D HN 0.523 nan 8.370 nan 0.000 0.497 116 L N -0.586 120.670 121.223 0.054 0.000 2.269 116 L HA 0.233 4.573 4.340 0.000 0.000 0.200 116 L C 1.984 178.948 176.870 0.155 0.000 1.069 116 L CA 1.230 56.153 54.840 0.139 0.000 0.804 116 L CB -0.619 41.621 42.059 0.303 0.000 0.987 116 L HN -0.098 nan 8.230 nan 0.000 0.468 117 S N -0.228 115.579 115.700 0.177 0.000 2.368 117 S HA 0.025 4.495 4.470 0.000 0.000 0.225 117 S C 0.963 175.605 174.600 0.071 0.000 1.030 117 S CA 1.315 59.607 58.200 0.153 0.000 0.999 117 S CB -0.161 63.113 63.200 0.124 0.000 0.844 117 S HN 0.346 nan 8.310 nan 0.000 0.459 118 M N 1.520 121.142 119.600 0.036 0.000 2.067 118 M HA 0.314 4.794 4.480 0.000 0.000 0.214 118 M C -3.085 173.228 176.300 0.021 0.000 0.891 118 M CA -1.584 53.730 55.300 0.023 0.000 0.697 118 M CB 1.365 33.971 32.600 0.009 0.000 1.616 118 M HN -0.170 nan 8.290 nan 0.000 0.354 119 P HA 0.162 nan 4.420 nan 0.000 0.263 119 P C 0.108 177.423 177.300 0.026 0.000 1.195 119 P CA 0.167 63.289 63.100 0.036 0.000 0.762 119 P CB 0.705 32.438 31.700 0.055 0.000 0.799 120 R N 2.373 122.897 120.500 0.039 0.000 2.279 120 R HA 0.210 4.551 4.340 0.000 0.000 0.195 120 R C 1.169 177.537 176.300 0.113 0.000 0.905 120 R CA 0.441 56.575 56.100 0.057 0.000 1.044 120 R CB 0.023 30.358 30.300 0.058 0.000 1.056 120 R HN 0.725 nan 8.270 nan 0.000 0.535 121 G N 2.432 111.314 108.800 0.137 0.000 2.246 121 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 121 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 121 G C 0.128 175.255 174.900 0.379 0.000 1.055 121 G CA 0.826 46.084 45.100 0.264 0.000 0.851 121 G HN 0.469 nan 8.290 nan 0.000 0.500 122 T N -3.620 111.049 114.554 0.191 0.000 2.831 122 T HA 0.807 5.157 4.350 0.000 0.000 0.287 122 T C 0.688 175.274 174.700 -0.190 0.000 1.070 122 T CA -1.125 61.009 62.100 0.056 0.000 1.010 122 T CB 1.562 70.462 68.868 0.053 0.000 1.264 122 T HN 0.145 nan 8.240 nan 0.000 0.532 123 M N 1.280 120.670 119.600 -0.350 0.000 2.103 123 M HA 0.246 4.726 4.480 0.000 0.000 0.291 123 M C 1.709 177.925 176.300 -0.140 0.000 1.216 123 M CA -0.328 54.789 55.300 -0.304 0.000 1.132 123 M CB 0.121 32.550 32.600 -0.285 0.000 1.396 123 M HN 0.705 nan 8.290 nan 0.000 0.479 124 Q N 1.127 120.862 119.800 -0.109 0.000 2.181 124 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 124 Q C 1.041 177.009 176.000 -0.055 0.000 0.980 124 Q CA 1.720 57.480 55.803 -0.072 0.000 0.862 124 Q CB -0.500 28.200 28.738 -0.064 0.000 0.905 124 Q HN 0.728 nan 8.270 nan 0.000 0.429 125 D N -1.208 119.159 120.400 -0.055 0.000 2.363 125 D HA 0.020 4.660 4.640 0.000 0.000 0.226 125 D C 1.020 177.304 176.300 -0.027 0.000 1.020 125 D CA 0.826 54.804 54.000 -0.036 0.000 0.892 125 D CB -0.256 40.525 40.800 -0.030 0.000 0.900 125 D HN 0.271 nan 8.370 nan 0.000 0.531 126 G N -0.092 108.691 108.800 -0.029 0.000 2.159 126 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 126 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 126 G C 0.394 175.299 174.900 0.007 0.000 0.977 126 G CA 0.724 45.822 45.100 -0.003 0.000 0.652 126 G HN 0.871 nan 8.290 nan 0.000 0.531 127 T N -2.563 111.982 114.554 -0.015 0.000 2.926 127 T HA 0.777 5.127 4.350 0.000 0.000 0.289 127 T C -0.092 174.606 174.700 -0.004 0.000 1.054 127 T CA 0.304 62.402 62.100 -0.002 0.000 1.015 127 T CB 2.235 71.098 68.868 -0.009 0.000 1.167 127 T HN 1.165 nan 8.240 nan 0.000 0.526 128 S N -0.560 115.172 115.700 0.053 0.000 2.549 128 S HA 0.463 4.933 4.470 0.000 0.000 0.297 128 S C 0.657 175.328 174.600 0.119 0.000 1.115 128 S CA -0.945 57.365 58.200 0.184 0.000 1.059 128 S CB 0.947 64.267 63.200 0.200 0.000 1.046 128 S HN 0.655 nan 8.310 nan 0.000 0.506 129 R N 1.870 122.472 120.500 0.170 0.000 2.334 129 R HA 0.226 4.566 4.340 0.000 0.000 0.216 129 R C -0.913 175.232 176.300 -0.259 0.000 0.905 129 R CA 0.238 56.256 56.100 -0.137 0.000 1.064 129 R CB -0.366 29.780 30.300 -0.256 0.000 1.046 129 R HN 0.519 nan 8.270 nan 0.000 0.508 130 F N 0.642 120.601 119.950 0.015 0.000 2.458 130 F HA 0.327 4.854 4.527 0.000 0.000 0.336 130 F C 0.757 176.539 175.800 -0.031 0.000 1.114 130 F CA -0.839 57.129 58.000 -0.053 0.000 0.987 130 F CB 1.772 40.677 39.000 -0.158 0.000 1.130 130 F HN -0.205 nan 8.300 nan 0.000 0.458 131 T N -0.888 113.784 114.554 0.198 0.000 2.907 131 T HA 0.622 4.972 4.350 0.000 0.000 0.292 131 T C -1.301 173.475 174.700 0.126 0.000 1.043 131 T CA -0.905 61.272 62.100 0.128 0.000 1.003 131 T CB 1.591 70.516 68.868 0.096 0.000 1.084 131 T HN 0.787 nan 8.240 nan 0.000 0.483 132 C N 3.198 122.581 119.300 0.138 0.000 2.446 132 C HA 0.651 5.111 4.460 0.000 0.000 0.329 132 C C 0.661 175.787 174.990 0.226 0.000 1.166 132 C CA -0.466 58.664 59.018 0.186 0.000 1.341 132 C CB -0.277 27.589 27.740 0.210 0.000 1.970 132 C HN 1.149 nan 8.230 nan 0.000 0.452 133 R N 4.090 124.689 120.500 0.165 0.000 3.225 133 R HA -0.204 4.136 4.340 0.000 0.000 0.245 133 R C 1.294 177.658 176.300 0.107 0.000 0.928 133 R CA 1.143 57.315 56.100 0.119 0.000 0.632 133 R CB -1.561 28.803 30.300 0.107 0.000 1.038 133 R HN 1.911 nan 8.270 nan 0.000 0.461 134 G N -0.663 108.195 108.800 0.098 0.000 2.212 134 G HA2 -0.377 3.583 3.960 0.000 0.000 0.266 134 G HA3 -0.377 3.583 3.960 0.000 0.000 0.266 134 G C 0.065 175.018 174.900 0.089 0.000 0.978 134 G CA 0.845 45.992 45.100 0.078 0.000 0.632 134 G HN 0.413 nan 8.290 nan 0.000 0.537 135 K N 1.945 122.423 120.400 0.129 0.000 2.183 135 K HA 0.464 4.785 4.320 0.000 0.000 0.274 135 K C -2.397 174.267 176.600 0.105 0.000 1.009 135 K CA -1.930 54.440 56.287 0.139 0.000 0.888 135 K CB 1.922 34.565 32.500 0.238 0.000 1.078 135 K HN 0.063 nan 8.250 nan 0.000 0.459 136 P HA 0.060 nan 4.420 nan 0.000 0.268 136 P C -0.579 176.694 177.300 -0.045 0.000 1.204 136 P CA 0.062 63.167 63.100 0.009 0.000 0.768 136 P CB 0.574 32.254 31.700 -0.033 0.000 0.842 137 I N 3.020 123.570 120.570 -0.032 0.000 2.474 137 I HA 0.280 4.450 4.170 0.000 0.000 0.294 137 I C 0.882 176.982 176.117 -0.028 0.000 1.005 137 I CA -0.934 60.310 61.300 -0.094 0.000 1.113 137 I CB 0.718 38.622 38.000 -0.161 0.000 1.289 137 I HN 0.410 nan 8.210 nan 0.000 0.436 138 H N 4.445 123.554 119.070 0.065 0.000 2.690 138 H HA 0.217 4.773 4.556 0.000 0.000 0.365 138 H C 0.288 175.731 175.328 0.191 0.000 1.142 138 H CA 0.276 56.425 56.048 0.167 0.000 1.417 138 H CB 0.601 30.441 29.762 0.131 0.000 1.446 138 H HN 0.402 nan 8.280 nan 0.000 0.599 139 H N 1.005 120.307 119.070 0.385 0.000 2.534 139 H HA 0.110 4.666 4.556 0.000 0.000 0.364 139 H C -0.712 174.828 175.328 0.352 0.000 1.328 139 H CA -0.046 56.228 56.048 0.376 0.000 1.415 139 H CB 1.007 30.943 29.762 0.290 0.000 1.573 139 H HN 0.374 nan 8.280 nan 0.000 0.601 140 F N 1.368 121.464 119.950 0.242 0.000 2.539 140 F HA 0.187 4.714 4.527 0.000 0.000 0.328 140 F C -0.007 175.861 175.800 0.113 0.000 1.148 140 F CA -1.032 57.041 58.000 0.122 0.000 0.940 140 F CB 0.047 39.076 39.000 0.048 0.000 1.194 140 F HN 0.555 nan 8.300 nan 0.000 0.438 141 L N 5.945 126.970 121.223 -0.330 0.000 3.976 141 L HA -0.279 4.061 4.340 0.000 0.000 0.418 141 L C 1.192 178.012 176.870 -0.083 0.000 1.177 141 L CA 0.873 55.518 54.840 -0.326 0.000 0.968 141 L CB -2.012 39.659 42.059 -0.646 0.000 1.933 141 L HN 1.193 nan 8.230 nan 0.000 0.976 142 G N -0.900 107.912 108.800 0.020 0.000 2.203 142 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 142 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 142 G C 0.680 175.633 174.900 0.089 0.000 1.012 142 G CA 1.490 46.614 45.100 0.041 0.000 0.749 142 G HN 0.720 nan 8.290 nan 0.000 0.512 143 T N -4.951 109.685 114.554 0.137 0.000 3.393 143 T HA 0.502 4.852 4.350 0.000 0.000 0.231 143 T C 1.084 175.915 174.700 0.220 0.000 0.983 143 T CA 1.071 63.259 62.100 0.146 0.000 1.272 143 T CB 0.298 69.235 68.868 0.115 0.000 1.214 143 T HN 1.362 nan 8.240 nan 0.000 0.368 144 S N 1.787 117.620 115.700 0.223 0.000 3.681 144 S HA -0.110 4.360 4.470 0.000 0.000 0.473 144 S C 0.738 175.402 174.600 0.106 0.000 0.830 144 S CA 0.657 58.971 58.200 0.189 0.000 1.355 144 S CB -1.699 61.686 63.200 0.307 0.000 0.892 144 S HN 1.144 nan 8.310 nan 0.000 0.649 145 T N -2.413 112.145 114.554 0.008 0.000 3.069 145 T HA 0.308 4.658 4.350 0.000 0.000 0.252 145 T C 0.348 175.169 174.700 0.202 0.000 1.053 145 T CA -0.121 61.998 62.100 0.033 0.000 0.964 145 T CB -0.118 68.764 68.868 0.023 0.000 1.005 145 T HN 0.322 nan 8.240 nan 0.000 0.532 146 F N 3.154 123.165 119.950 0.103 0.000 2.705 146 F HA 0.676 5.203 4.527 0.000 0.000 0.355 146 F C 0.783 176.651 175.800 0.113 0.000 1.172 146 F CA -1.417 56.702 58.000 0.198 0.000 1.332 146 F CB -1.172 37.906 39.000 0.130 0.000 1.621 146 F HN 0.198 nan 8.300 nan 0.000 0.605 147 S N -0.399 115.317 115.700 0.027 0.000 2.543 147 S HA 0.262 4.732 4.470 0.000 0.000 0.274 147 S C 0.549 174.878 174.600 -0.451 0.000 1.149 147 S CA -0.539 57.596 58.200 -0.108 0.000 0.866 147 S CB 1.317 64.496 63.200 -0.036 0.000 1.111 147 S HN 0.382 nan 8.310 nan 0.000 0.457 148 Q N 0.963 120.570 119.800 -0.321 0.000 2.170 148 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 148 Q C -0.635 174.955 176.000 -0.683 0.000 0.976 148 Q CA 1.419 56.894 55.803 -0.546 0.000 0.858 148 Q CB 0.062 28.739 28.738 -0.101 0.000 0.907 148 Q HN 0.659 nan 8.270 nan 0.000 0.433 149 Y N -1.563 118.644 120.300 -0.155 0.000 2.477 149 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 149 Y C -0.086 175.853 175.900 0.064 0.000 0.981 149 Y CA -0.761 57.296 58.100 -0.071 0.000 1.033 149 Y CB 2.475 40.926 38.460 -0.014 0.000 1.245 149 Y HN -0.311 nan 8.280 nan 0.000 0.455 150 T N 1.334 116.002 114.554 0.189 0.000 2.865 150 T HA 0.779 5.129 4.350 0.000 0.000 0.294 150 T C -1.899 172.860 174.700 0.098 0.000 1.119 150 T CA -0.565 61.682 62.100 0.245 0.000 1.007 150 T CB 1.253 70.280 68.868 0.265 0.000 1.225 150 T HN 0.337 nan 8.240 nan 0.000 0.515 151 V N 3.261 123.186 119.914 0.019 0.000 2.487 151 V HA 0.733 4.853 4.120 0.000 0.000 0.298 151 V C -0.063 176.050 176.094 0.031 0.000 1.028 151 V CA -0.660 61.634 62.300 -0.010 0.000 0.860 151 V CB 1.280 33.049 31.823 -0.089 0.000 0.991 151 V HN 0.855 nan 8.190 nan 0.000 0.427 152 V N 0.471 120.393 119.914 0.013 0.000 3.001 152 V HA 0.688 4.808 4.120 0.000 0.000 0.314 152 V C -0.413 175.668 176.094 -0.022 0.000 1.099 152 V CA -0.865 61.437 62.300 0.004 0.000 0.989 152 V CB 2.192 34.028 31.823 0.022 0.000 1.040 152 V HN 0.723 nan 8.190 nan 0.000 0.434 153 D N 1.549 121.928 120.400 -0.036 0.000 2.362 153 D HA 0.091 4.732 4.640 0.000 0.000 0.242 153 D C 0.888 177.181 176.300 -0.011 0.000 1.132 153 D CA 0.363 54.347 54.000 -0.027 0.000 0.907 153 D CB 1.964 42.738 40.800 -0.044 0.000 1.195 153 D HN 0.937 nan 8.370 nan 0.000 0.429 154 E N 1.275 121.483 120.200 0.012 0.000 2.118 154 E HA -0.198 4.152 4.350 0.000 0.000 0.195 154 E C 1.931 178.527 176.600 -0.007 0.000 0.992 154 E CA 0.961 57.371 56.400 0.017 0.000 0.804 154 E CB -0.043 29.692 29.700 0.057 0.000 0.741 154 E HN 0.604 nan 8.360 nan 0.000 0.458 155 I N -2.058 118.497 120.570 -0.024 0.000 3.176 155 I HA 0.013 4.183 4.170 0.000 0.000 0.275 155 I C 1.016 177.104 176.117 -0.048 0.000 1.298 155 I CA 0.610 61.887 61.300 -0.039 0.000 1.445 155 I CB 0.355 38.323 38.000 -0.053 0.000 1.075 155 I HN -0.129 nan 8.210 nan 0.000 0.482 156 S N 0.618 116.292 115.700 -0.044 0.000 2.588 156 S HA 0.429 4.899 4.470 0.000 0.000 0.245 156 S C -0.091 174.484 174.600 -0.042 0.000 1.021 156 S CA -0.298 57.869 58.200 -0.055 0.000 1.006 156 S CB 0.560 63.731 63.200 -0.047 0.000 0.830 156 S HN 0.301 nan 8.310 nan 0.000 0.468 157 V N 1.097 120.993 119.914 -0.030 0.000 2.932 157 V HA 0.864 4.984 4.120 0.000 0.000 0.307 157 V C -1.694 174.392 176.094 -0.013 0.000 1.147 157 V CA -0.643 61.645 62.300 -0.020 0.000 0.951 157 V CB 1.976 33.794 31.823 -0.008 0.000 1.031 157 V HN 0.249 nan 8.190 nan 0.000 0.426 158 A N 5.205 128.020 122.820 -0.008 0.000 2.356 158 A HA 0.724 5.044 4.320 0.000 0.000 0.310 158 A C -0.601 176.987 177.584 0.006 0.000 1.075 158 A CA -0.752 51.286 52.037 0.002 0.000 0.746 158 A CB 1.386 20.392 19.000 0.009 0.000 1.221 158 A HN 0.912 nan 8.150 nan 0.000 0.443 159 K N 2.713 123.117 120.400 0.008 0.000 2.350 159 K HA 0.467 4.787 4.320 0.000 0.000 0.279 159 K C -0.329 176.278 176.600 0.012 0.000 1.027 159 K CA -0.073 56.219 56.287 0.008 0.000 0.969 159 K CB 0.168 32.672 32.500 0.008 0.000 0.954 159 K HN 0.706 nan 8.250 nan 0.000 0.474 160 I N -0.710 119.867 120.570 0.012 0.000 3.170 160 I HA 0.362 4.532 4.170 0.000 0.000 0.312 160 I C -0.315 175.810 176.117 0.014 0.000 1.085 160 I CA -1.230 60.080 61.300 0.016 0.000 0.999 160 I CB 1.387 39.398 38.000 0.020 0.000 1.233 160 I HN 0.508 nan 8.210 nan 0.000 0.467 161 D N 2.087 122.497 120.400 0.018 0.000 2.586 161 D HA -0.007 4.633 4.640 0.000 0.000 0.234 161 D C 1.130 177.437 176.300 0.011 0.000 1.132 161 D CA 0.766 54.774 54.000 0.013 0.000 0.860 161 D CB 1.611 42.421 40.800 0.016 0.000 1.159 161 D HN 0.750 nan 8.370 nan 0.000 0.490 162 A N 3.911 126.735 122.820 0.006 0.000 2.125 162 A HA -0.030 4.290 4.320 0.000 0.000 0.219 162 A C 1.869 179.456 177.584 0.005 0.000 1.156 162 A CA 1.656 53.696 52.037 0.005 0.000 0.671 162 A CB -0.085 18.916 19.000 0.002 0.000 0.794 162 A HN 0.611 nan 8.150 nan 0.000 0.459 163 A N 0.044 122.867 122.820 0.005 0.000 2.308 163 A HA 0.388 4.708 4.320 0.000 0.000 0.217 163 A C 1.186 178.780 177.584 0.016 0.000 1.216 163 A CA 0.547 52.587 52.037 0.004 0.000 0.864 163 A CB -0.502 18.494 19.000 -0.007 0.000 0.902 163 A HN 0.599 nan 8.150 nan 0.000 0.499 164 S N 1.529 117.246 115.700 0.028 0.000 2.580 164 S HA 0.434 4.904 4.470 0.000 0.000 0.274 164 S C -2.719 171.913 174.600 0.054 0.000 1.329 164 S CA -1.326 56.909 58.200 0.059 0.000 1.036 164 S CB 0.507 63.751 63.200 0.072 0.000 0.919 164 S HN 0.262 nan 8.310 nan 0.000 0.515 165 P HA 0.233 nan 4.420 nan 0.000 0.279 165 P C 0.507 177.823 177.300 0.026 0.000 1.318 165 P CA -0.438 62.698 63.100 0.060 0.000 0.819 165 P CB 0.530 32.288 31.700 0.097 0.000 0.927 166 L N 2.623 123.855 121.223 0.016 0.000 2.201 166 L HA -0.146 4.194 4.340 0.000 0.000 0.212 166 L C 2.373 179.243 176.870 0.000 0.000 1.105 166 L CA 1.291 56.134 54.840 0.004 0.000 0.775 166 L CB -0.644 41.421 42.059 0.010 0.000 0.913 166 L HN 0.395 nan 8.230 nan 0.000 0.440 167 E N 0.717 120.922 120.200 0.008 0.000 2.418 167 E HA -0.168 4.182 4.350 0.000 0.000 0.197 167 E C 1.260 177.848 176.600 -0.021 0.000 1.026 167 E CA 0.835 57.239 56.400 0.007 0.000 0.862 167 E CB 0.128 29.837 29.700 0.015 0.000 0.799 167 E HN 0.476 nan 8.360 nan 0.000 0.518 168 K N 0.716 121.081 120.400 -0.058 0.000 2.273 168 K HA 0.071 4.391 4.320 0.000 0.000 0.206 168 K C 2.357 178.805 176.600 -0.255 0.000 1.072 168 K CA 1.113 57.309 56.287 -0.152 0.000 0.953 168 K CB -0.338 32.057 32.500 -0.174 0.000 1.043 168 K HN 0.150 nan 8.250 nan 0.000 0.477 169 V N 1.199 120.961 119.914 -0.254 0.000 3.141 169 V HA -0.165 3.955 4.120 0.000 0.000 0.265 169 V C 2.591 178.623 176.094 -0.104 0.000 1.126 169 V CA 1.252 63.395 62.300 -0.262 0.000 1.141 169 V CB -1.829 29.886 31.823 -0.180 0.000 0.743 169 V HN 0.362 nan 8.190 nan 0.000 0.492 170 C N 0.019 119.287 119.300 -0.053 0.000 2.398 170 C HA -0.147 4.313 4.460 0.000 0.000 0.282 170 C C 2.418 177.425 174.990 0.028 0.000 1.275 170 C CA 0.890 59.910 59.018 0.003 0.000 1.797 170 C CB -2.038 25.716 27.740 0.023 0.000 1.991 170 C HN 0.588 nan 8.230 nan 0.000 0.505 171 L N 0.418 121.640 121.223 -0.000 0.000 2.275 171 L HA -0.011 4.329 4.340 0.000 0.000 0.215 171 L C 2.683 179.647 176.870 0.157 0.000 1.119 171 L CA 1.220 56.099 54.840 0.064 0.000 0.790 171 L CB -0.501 41.577 42.059 0.032 0.000 0.919 171 L HN 0.346 nan 8.230 nan 0.000 0.443 172 I N -0.068 120.567 120.570 0.108 0.000 2.830 172 I HA -0.135 4.035 4.170 0.000 0.000 0.263 172 I C 2.448 178.754 176.117 0.314 0.000 1.230 172 I CA 0.923 62.340 61.300 0.196 0.000 1.480 172 I CB -0.498 37.559 38.000 0.096 0.000 1.095 172 I HN 0.233 nan 8.210 nan 0.000 0.455 173 G N -0.696 108.254 108.800 0.250 0.000 2.509 173 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 173 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 173 G C 1.264 176.446 174.900 0.469 0.000 1.124 173 G CA 1.011 46.274 45.100 0.272 0.000 0.776 173 G HN 0.498 nan 8.290 nan 0.000 0.547 174 C N -2.538 117.068 119.300 0.511 0.000 3.251 174 C HA 0.470 4.930 4.460 0.000 0.000 0.224 174 C C 2.898 178.171 174.990 0.472 0.000 2.525 174 C CA 1.452 60.870 59.018 0.668 0.000 1.189 174 C CB -0.404 27.634 27.740 0.496 0.000 1.338 174 C HN 0.342 nan 8.230 nan 0.000 0.697 175 G N 0.440 109.416 108.800 0.293 0.000 2.446 175 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 175 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 175 G C 1.354 176.348 174.900 0.158 0.000 1.168 175 G CA 1.485 46.709 45.100 0.206 0.000 0.771 175 G HN 0.607 nan 8.290 nan 0.000 0.551 176 F N 2.212 122.191 119.950 0.048 0.000 2.075 176 F HA -0.074 4.453 4.527 0.000 0.000 0.297 176 F C 2.909 178.675 175.800 -0.057 0.000 1.113 176 F CA 2.028 60.000 58.000 -0.046 0.000 1.218 176 F CB -0.393 38.516 39.000 -0.151 0.000 0.984 176 F HN 0.153 nan 8.300 nan 0.000 0.472 177 S N -0.298 115.300 115.700 -0.169 0.000 2.368 177 S HA -0.178 4.292 4.470 0.000 0.000 0.225 177 S C 1.941 176.408 174.600 -0.220 0.000 1.030 177 S CA 1.649 59.655 58.200 -0.325 0.000 0.999 177 S CB -0.762 62.150 63.200 -0.480 0.000 0.844 177 S HN 0.496 nan 8.310 nan 0.000 0.459 178 T N 1.688 116.192 114.554 -0.085 0.000 2.652 178 T HA -0.081 4.269 4.350 0.000 0.000 0.267 178 T C 2.074 176.727 174.700 -0.078 0.000 1.039 178 T CA 1.534 63.643 62.100 0.016 0.000 1.153 178 T CB -0.901 68.094 68.868 0.212 0.000 0.863 178 T HN 0.557 nan 8.240 nan 0.000 0.428 179 G N -0.609 108.118 108.800 -0.121 0.000 2.404 179 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 179 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 179 G C 1.406 176.144 174.900 -0.271 0.000 1.174 179 G CA 0.521 45.519 45.100 -0.169 0.000 0.780 179 G HN 0.505 nan 8.290 nan 0.000 0.537 180 Y N 1.780 121.743 120.300 -0.562 0.000 2.145 180 Y HA -0.041 4.509 4.550 0.000 0.000 0.286 180 Y C 2.840 178.527 175.900 -0.355 0.000 1.145 180 Y CA 1.786 59.547 58.100 -0.565 0.000 1.148 180 Y CB -0.403 37.416 38.460 -1.069 0.000 0.981 180 Y HN 0.146 nan 8.280 nan 0.000 0.507 181 G N -1.489 107.224 108.800 -0.145 0.000 2.408 181 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 181 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 181 G C 1.825 176.502 174.900 -0.372 0.000 1.150 181 G CA 0.988 45.825 45.100 -0.439 0.000 0.776 181 G HN 0.424 nan 8.290 nan 0.000 0.542 182 S N 0.930 116.485 115.700 -0.241 0.000 2.383 182 S HA -0.062 4.408 4.470 0.000 0.000 0.229 182 S C 2.694 177.283 174.600 -0.018 0.000 1.030 182 S CA 1.285 59.431 58.200 -0.091 0.000 1.002 182 S CB -0.255 62.947 63.200 0.004 0.000 0.829 182 S HN 0.605 nan 8.310 nan 0.000 0.467 183 A N 0.712 123.378 122.820 -0.256 0.000 1.855 183 A HA 0.078 4.398 4.320 0.000 0.000 0.213 183 A C 2.293 179.722 177.584 -0.259 0.000 1.195 183 A CA 1.171 53.044 52.037 -0.273 0.000 0.610 183 A CB -0.657 18.026 19.000 -0.528 0.000 0.837 183 A HN 0.340 nan 8.150 nan 0.000 0.444 184 V N -0.231 119.464 119.914 -0.365 0.000 2.649 184 V HA -0.075 4.045 4.120 0.000 0.000 0.248 184 V C 2.387 178.349 176.094 -0.219 0.000 1.054 184 V CA 2.175 64.287 62.300 -0.313 0.000 1.073 184 V CB -0.316 31.289 31.823 -0.362 0.000 0.699 184 V HN 0.656 nan 8.190 nan 0.000 0.463 185 K N -0.490 119.757 120.400 -0.256 0.000 2.240 185 K HA 0.040 4.360 4.320 0.000 0.000 0.202 185 K C 1.940 178.443 176.600 -0.162 0.000 1.053 185 K CA 0.767 56.912 56.287 -0.237 0.000 0.973 185 K CB 0.467 32.705 32.500 -0.438 0.000 0.924 185 K HN 0.216 nan 8.250 nan 0.000 0.477 186 V N 1.254 121.077 119.914 -0.152 0.000 2.300 186 V HA -0.045 4.075 4.120 0.000 0.000 0.241 186 V C 2.366 178.459 176.094 -0.001 0.000 1.034 186 V CA 1.892 64.152 62.300 -0.067 0.000 1.021 186 V CB -0.410 31.383 31.823 -0.049 0.000 0.662 186 V HN 0.430 nan 8.190 nan 0.000 0.458 187 A N -1.091 121.754 122.820 0.041 0.000 1.969 187 A HA -0.121 4.200 4.320 0.000 0.000 0.218 187 A C 1.252 178.824 177.584 -0.021 0.000 1.169 187 A CA 1.133 53.209 52.037 0.066 0.000 0.635 187 A CB -0.396 18.670 19.000 0.110 0.000 0.810 187 A HN 0.613 nan 8.150 nan 0.000 0.445 188 K N -0.870 119.456 120.400 -0.123 0.000 3.244 188 K HA -0.111 4.209 4.320 0.000 0.000 0.270 188 K C -0.462 175.918 176.600 -0.366 0.000 1.016 188 K CA 0.311 56.506 56.287 -0.154 0.000 0.754 188 K CB -2.198 30.285 32.500 -0.030 0.000 1.326 188 K HN 0.264 nan 8.250 nan 0.000 0.465 189 V N 1.480 121.001 119.914 -0.655 0.000 2.720 189 V HA -0.067 4.053 4.120 0.000 0.000 0.307 189 V C 1.337 177.178 176.094 -0.421 0.000 1.071 189 V CA 0.985 62.661 62.300 -1.040 0.000 1.199 189 V CB 0.826 32.266 31.823 -0.639 0.000 0.900 189 V HN 0.529 nan 8.190 nan 0.000 0.494 190 T N 3.042 117.479 114.554 -0.196 0.000 2.945 190 T HA 0.444 4.794 4.350 0.000 0.000 0.286 190 T C -0.327 174.397 174.700 0.040 0.000 1.025 190 T CA -0.941 61.176 62.100 0.028 0.000 1.039 190 T CB 1.225 70.197 68.868 0.174 0.000 1.068 190 T HN 0.607 nan 8.240 nan 0.000 0.497 191 Q N 0.473 120.289 119.800 0.028 0.000 2.286 191 Q HA 0.337 4.677 4.340 0.000 0.000 0.290 191 Q C 1.382 177.411 176.000 0.049 0.000 1.049 191 Q CA 1.226 57.045 55.803 0.028 0.000 0.923 191 Q CB 0.465 29.215 28.738 0.020 0.000 1.183 191 Q HN 1.279 nan 8.270 nan 0.000 0.383 192 G N 1.922 110.751 108.800 0.048 0.000 2.179 192 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 192 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 192 G C 0.286 175.234 174.900 0.080 0.000 0.977 192 G CA 0.374 45.506 45.100 0.053 0.000 0.641 192 G HN 0.739 nan 8.290 nan 0.000 0.533 193 S N -0.623 115.152 115.700 0.125 0.000 2.624 193 S HA 0.688 5.159 4.470 0.000 0.000 0.263 193 S C 0.136 174.842 174.600 0.176 0.000 1.287 193 S CA 0.506 58.824 58.200 0.196 0.000 0.990 193 S CB 1.814 65.257 63.200 0.405 0.000 0.950 193 S HN 0.543 nan 8.310 nan 0.000 0.561 194 T N 1.240 115.906 114.554 0.187 0.000 2.794 194 T HA 0.544 4.894 4.350 0.000 0.000 0.280 194 T C -0.553 174.280 174.700 0.222 0.000 0.987 194 T CA -0.432 61.760 62.100 0.152 0.000 0.993 194 T CB 0.169 69.093 68.868 0.094 0.000 0.939 194 T HN 0.770 nan 8.240 nan 0.000 0.449 195 C N 2.750 122.175 119.300 0.209 0.000 2.493 195 C HA 0.934 5.394 4.460 0.000 0.000 0.326 195 C C 0.369 175.479 174.990 0.201 0.000 1.200 195 C CA -0.838 58.351 59.018 0.285 0.000 1.739 195 C CB 0.821 28.753 27.740 0.320 0.000 2.300 195 C HN 1.006 nan 8.230 nan 0.000 0.500 196 A N 1.932 124.903 122.820 0.253 0.000 2.343 196 A HA 0.799 5.119 4.320 0.000 0.000 0.316 196 A C -1.136 176.635 177.584 0.311 0.000 1.104 196 A CA -0.293 51.843 52.037 0.165 0.000 0.768 196 A CB 0.887 19.963 19.000 0.127 0.000 1.213 196 A HN 0.731 nan 8.150 nan 0.000 0.456 197 V N 2.843 122.843 119.914 0.143 0.000 2.376 197 V HA 0.385 4.505 4.120 0.000 0.000 0.287 197 V C -1.205 174.946 176.094 0.095 0.000 1.015 197 V CA -0.248 62.188 62.300 0.226 0.000 0.834 197 V CB 0.764 32.640 31.823 0.088 0.000 1.001 197 V HN 0.713 nan 8.190 nan 0.000 0.428 198 F N 3.128 123.172 119.950 0.158 0.000 2.390 198 F HA 0.717 5.244 4.527 0.000 0.000 0.361 198 F C 0.933 176.810 175.800 0.128 0.000 1.124 198 F CA -0.032 58.046 58.000 0.130 0.000 1.149 198 F CB 1.388 40.460 39.000 0.120 0.000 1.160 198 F HN 0.760 nan 8.300 nan 0.000 0.501 199 G N 4.139 113.076 108.800 0.228 0.000 3.434 199 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 199 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 199 G C -0.839 174.146 174.900 0.141 0.000 1.099 199 G CA -1.089 44.123 45.100 0.185 0.000 0.931 199 G HN 0.679 nan 8.290 nan 0.000 0.520 200 L N 2.697 123.998 121.223 0.131 0.000 3.141 200 L HA 0.450 4.790 4.340 0.000 0.000 0.263 200 L C 1.558 178.486 176.870 0.097 0.000 1.312 200 L CA 0.065 54.975 54.840 0.117 0.000 1.012 200 L CB 0.215 42.370 42.059 0.160 0.000 1.408 200 L HN 0.766 nan 8.230 nan 0.000 0.559 201 G N -0.529 108.323 108.800 0.087 0.000 2.509 201 G HA2 0.340 4.300 3.960 0.000 0.000 0.269 201 G HA3 0.340 4.300 3.960 0.000 0.000 0.269 201 G C 1.064 176.006 174.900 0.071 0.000 1.416 201 G CA 0.252 45.395 45.100 0.071 0.000 1.052 201 G HN 0.234 nan 8.290 nan 0.000 0.542 202 G N -1.177 107.662 108.800 0.065 0.000 2.469 202 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 202 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 202 G C 1.646 176.592 174.900 0.078 0.000 1.150 202 G CA 1.671 46.816 45.100 0.075 0.000 0.763 202 G HN 0.432 nan 8.290 nan 0.000 0.561 203 V N 1.392 121.350 119.914 0.073 0.000 2.358 203 V HA -0.007 4.113 4.120 0.000 0.000 0.246 203 V C 3.136 179.245 176.094 0.025 0.000 1.047 203 V CA 1.860 64.195 62.300 0.057 0.000 1.035 203 V CB -1.155 30.715 31.823 0.079 0.000 0.658 203 V HN 0.431 nan 8.190 nan 0.000 0.452 204 G N 0.029 108.856 108.800 0.046 0.000 2.418 204 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 204 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 204 G C 1.602 176.506 174.900 0.006 0.000 1.158 204 G CA 0.864 45.983 45.100 0.031 0.000 0.771 204 G HN 0.460 nan 8.290 nan 0.000 0.545 205 L N 0.801 122.048 121.223 0.040 0.000 2.083 205 L HA -0.077 4.263 4.340 0.000 0.000 0.209 205 L C 3.131 180.029 176.870 0.046 0.000 1.083 205 L CA 1.132 56.003 54.840 0.051 0.000 0.752 205 L CB -0.281 41.828 42.059 0.082 0.000 0.899 205 L HN 0.176 nan 8.230 nan 0.000 0.433 206 S N -0.650 115.069 115.700 0.032 0.000 2.383 206 S HA -0.113 4.357 4.470 0.000 0.000 0.227 206 S C 2.054 176.582 174.600 -0.119 0.000 1.026 206 S CA 0.903 59.099 58.200 -0.007 0.000 0.981 206 S CB -0.111 63.041 63.200 -0.081 0.000 0.818 206 S HN 0.154 nan 8.310 nan 0.000 0.472 207 V N 2.315 122.117 119.914 -0.187 0.000 2.295 207 V HA -0.189 3.931 4.120 0.000 0.000 0.246 207 V C 2.072 177.964 176.094 -0.336 0.000 1.049 207 V CA 1.605 63.678 62.300 -0.377 0.000 1.024 207 V CB -0.680 30.849 31.823 -0.490 0.000 0.648 207 V HN 0.453 nan 8.190 nan 0.000 0.447 208 I N -0.702 119.761 120.570 -0.177 0.000 2.208 208 I HA -0.330 3.840 4.170 0.000 0.000 0.245 208 I C 2.551 178.633 176.117 -0.058 0.000 1.097 208 I CA 1.889 63.126 61.300 -0.106 0.000 1.363 208 I CB -0.350 37.631 38.000 -0.031 0.000 1.051 208 I HN 0.278 nan 8.210 nan 0.000 0.413 209 M N 0.263 119.877 119.600 0.022 0.000 2.106 209 M HA -0.179 4.301 4.480 0.000 0.000 0.259 209 M C 2.381 178.716 176.300 0.057 0.000 1.068 209 M CA 2.168 57.554 55.300 0.143 0.000 1.100 209 M CB -0.965 31.838 32.600 0.338 0.000 1.351 209 M HN 0.402 nan 8.290 nan 0.000 0.404 210 G N -0.609 108.069 108.800 -0.202 0.000 2.402 210 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 210 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 210 G C 1.503 176.159 174.900 -0.408 0.000 1.162 210 G CA 0.958 45.652 45.100 -0.676 0.000 0.777 210 G HN 0.472 nan 8.290 nan 0.000 0.539 211 C N 0.024 119.147 119.300 -0.296 0.000 2.429 211 C HA 0.058 4.519 4.460 0.000 0.000 0.277 211 C C 2.737 177.661 174.990 -0.110 0.000 1.262 211 C CA 1.200 60.099 59.018 -0.198 0.000 1.733 211 C CB -0.582 27.072 27.740 -0.143 0.000 2.010 211 C HN 0.577 nan 8.230 nan 0.000 0.483 212 K N 1.209 121.569 120.400 -0.066 0.000 2.057 212 K HA -0.111 4.210 4.320 0.000 0.000 0.207 212 K C 2.091 178.692 176.600 0.002 0.000 1.049 212 K CA 1.580 57.862 56.287 -0.008 0.000 0.931 212 K CB -0.312 32.205 32.500 0.029 0.000 0.714 212 K HN 0.383 nan 8.250 nan 0.000 0.440 213 A N 0.771 123.592 122.820 0.002 0.000 1.972 213 A HA -0.070 4.250 4.320 0.000 0.000 0.219 213 A C 2.173 179.744 177.584 -0.020 0.000 1.169 213 A CA 1.757 53.817 52.037 0.038 0.000 0.635 213 A CB -0.633 18.438 19.000 0.118 0.000 0.810 213 A HN 0.473 nan 8.150 nan 0.000 0.446 214 A N -1.962 120.801 122.820 -0.095 0.000 2.208 214 A HA 0.408 4.728 4.320 0.000 0.000 0.209 214 A C 1.730 179.283 177.584 -0.051 0.000 1.161 214 A CA 1.219 53.197 52.037 -0.098 0.000 0.782 214 A CB -0.798 18.096 19.000 -0.178 0.000 0.816 214 A HN 1.885 nan 8.150 nan 0.000 0.477 215 G N -1.880 106.905 108.800 -0.026 0.000 2.131 215 G HA2 0.136 4.097 3.960 0.000 0.000 0.223 215 G HA3 0.136 4.097 3.960 0.000 0.000 0.223 215 G C 0.390 175.295 174.900 0.008 0.000 0.990 215 G CA 0.160 45.259 45.100 -0.001 0.000 0.671 215 G HN 1.579 nan 8.290 nan 0.000 0.521 216 A N -0.073 122.747 122.820 0.001 0.000 2.540 216 A HA 0.678 4.998 4.320 0.000 0.000 0.239 216 A C 1.703 179.309 177.584 0.037 0.000 1.061 216 A CA 1.189 53.246 52.037 0.032 0.000 0.758 216 A CB 0.401 19.421 19.000 0.033 0.000 0.991 216 A HN 1.831 nan 8.150 nan 0.000 0.502 217 A N 3.176 126.026 122.820 0.051 0.000 1.970 217 A HA 0.160 4.480 4.320 0.000 0.000 0.216 217 A C 1.203 178.809 177.584 0.036 0.000 1.170 217 A CA 0.879 52.940 52.037 0.040 0.000 0.645 217 A CB 0.062 19.087 19.000 0.041 0.000 0.816 217 A HN 0.788 nan 8.150 nan 0.000 0.447 218 R N -1.090 119.438 120.500 0.046 0.000 2.628 218 R HA 0.690 5.030 4.340 0.000 0.000 0.288 218 R C -1.751 174.576 176.300 0.046 0.000 0.980 218 R CA -0.337 55.784 56.100 0.036 0.000 0.891 218 R CB 1.883 32.203 30.300 0.033 0.000 1.188 218 R HN 0.213 nan 8.270 nan 0.000 0.450 219 I N 4.526 125.110 120.570 0.023 0.000 2.503 219 I HA 0.337 4.507 4.170 0.000 0.000 0.282 219 I C -0.585 175.523 176.117 -0.015 0.000 1.059 219 I CA -0.476 60.837 61.300 0.022 0.000 1.081 219 I CB 1.756 39.762 38.000 0.010 0.000 1.210 219 I HN 0.442 nan 8.210 nan 0.000 0.450 220 I N 5.407 125.964 120.570 -0.023 0.000 2.297 220 I HA 0.363 4.534 4.170 0.000 0.000 0.291 220 I C 0.977 177.017 176.117 -0.129 0.000 1.033 220 I CA -0.237 61.009 61.300 -0.089 0.000 1.253 220 I CB 1.208 39.152 38.000 -0.094 0.000 1.396 220 I HN 0.584 nan 8.210 nan 0.000 0.476 221 G N 5.627 114.328 108.800 -0.164 0.000 2.415 221 G HA2 0.531 4.491 3.960 0.000 0.000 0.269 221 G HA3 0.531 4.491 3.960 0.000 0.000 0.269 221 G C -0.610 174.143 174.900 -0.246 0.000 1.209 221 G CA -0.243 44.760 45.100 -0.162 0.000 0.835 221 G HN 0.368 nan 8.290 nan 0.000 0.534 222 V N 2.741 122.527 119.914 -0.214 0.000 2.483 222 V HA 0.537 4.657 4.120 0.000 0.000 0.297 222 V C -0.889 175.243 176.094 0.062 0.000 1.027 222 V CA -0.736 61.442 62.300 -0.204 0.000 0.855 222 V CB 1.749 33.171 31.823 -0.668 0.000 0.995 222 V HN 0.807 nan 8.190 nan 0.000 0.424 223 D N 2.630 123.202 120.400 0.287 0.000 2.837 223 D HA 0.354 4.994 4.640 0.000 0.000 0.220 223 D C 0.566 177.009 176.300 0.239 0.000 1.236 223 D CA -0.482 53.685 54.000 0.279 0.000 0.838 223 D CB 2.579 43.560 40.800 0.301 0.000 1.647 223 D HN 0.520 nan 8.370 nan 0.000 0.486 224 I N -0.173 120.478 120.570 0.136 0.000 3.428 224 I HA 0.186 4.356 4.170 0.000 0.000 0.286 224 I C 0.442 176.548 176.117 -0.018 0.000 1.287 224 I CA 0.138 61.488 61.300 0.082 0.000 1.396 224 I CB -0.080 37.970 38.000 0.085 0.000 1.062 224 I HN -0.042 nan 8.210 nan 0.000 0.471 225 N N 2.924 121.578 118.700 -0.077 0.000 2.546 225 N HA 0.111 4.851 4.740 0.000 0.000 0.238 225 N C 0.927 176.155 175.510 -0.471 0.000 0.984 225 N CA -0.476 52.467 53.050 -0.178 0.000 0.935 225 N CB 1.062 39.493 38.487 -0.093 0.000 1.122 225 N HN 0.392 nan 8.380 nan 0.000 0.510 226 K N 1.701 121.739 120.400 -0.604 0.000 2.280 226 K HA -0.096 4.224 4.320 0.000 0.000 0.202 226 K C -0.048 176.116 176.600 -0.727 0.000 1.047 226 K CA 1.075 56.690 56.287 -1.120 0.000 0.942 226 K CB 0.206 32.369 32.500 -0.561 0.000 0.739 226 K HN 0.240 nan 8.250 nan 0.000 0.457 227 D N 1.462 121.647 120.400 -0.359 0.000 2.309 227 D HA -0.082 4.558 4.640 0.000 0.000 0.212 227 D C 1.240 177.471 176.300 -0.116 0.000 0.968 227 D CA 0.805 54.702 54.000 -0.173 0.000 0.882 227 D CB 0.126 40.869 40.800 -0.095 0.000 0.918 227 D HN 0.260 nan 8.370 nan 0.000 0.503 228 K N -0.027 120.273 120.400 -0.168 0.000 2.418 228 K HA 0.021 4.341 4.320 0.000 0.000 0.195 228 K C 1.523 178.238 176.600 0.191 0.000 1.035 228 K CA 0.040 56.334 56.287 0.013 0.000 1.003 228 K CB -0.061 32.468 32.500 0.047 0.000 0.793 228 K HN 0.169 nan 8.250 nan 0.000 0.494 229 F N 1.450 121.414 119.950 0.024 0.000 2.206 229 F HA -0.012 4.515 4.527 0.000 0.000 0.298 229 F C 2.463 178.275 175.800 0.020 0.000 1.090 229 F CA 0.250 58.262 58.000 0.020 0.000 1.323 229 F CB -1.300 37.711 39.000 0.018 0.000 1.028 229 F HN -0.025 nan 8.300 nan 0.000 0.492 230 A N 0.028 122.972 122.820 0.206 0.000 1.877 230 A HA -0.245 4.076 4.320 0.000 0.000 0.216 230 A C 2.246 179.889 177.584 0.099 0.000 1.186 230 A CA 2.105 54.217 52.037 0.125 0.000 0.620 230 A CB -0.647 18.403 19.000 0.084 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.443 231 K N 0.207 120.665 120.400 0.096 0.000 2.097 231 K HA 0.098 4.418 4.320 0.000 0.000 0.205 231 K C 1.971 178.623 176.600 0.086 0.000 1.050 231 K CA 1.538 57.874 56.287 0.081 0.000 0.938 231 K CB -0.654 31.891 32.500 0.075 0.000 0.718 231 K HN 0.302 nan 8.250 nan 0.000 0.442 232 A N 1.131 124.015 122.820 0.107 0.000 1.892 232 A HA -0.230 4.090 4.320 0.000 0.000 0.218 232 A C 1.994 179.612 177.584 0.056 0.000 1.188 232 A CA 2.085 54.173 52.037 0.086 0.000 0.631 232 A CB -0.510 18.554 19.000 0.107 0.000 0.822 232 A HN 0.400 nan 8.150 nan 0.000 0.447 233 K N -0.769 119.665 120.400 0.057 0.000 2.057 233 K HA -0.162 4.158 4.320 0.000 0.000 0.206 233 K C 2.137 178.762 176.600 0.042 0.000 1.050 233 K CA 1.327 57.635 56.287 0.036 0.000 0.935 233 K CB -0.160 32.362 32.500 0.036 0.000 0.715 233 K HN 0.709 nan 8.250 nan 0.000 0.439 234 E N 1.037 121.268 120.200 0.052 0.000 2.130 234 E HA -0.183 4.167 4.350 0.000 0.000 0.196 234 E C 1.617 178.250 176.600 0.056 0.000 0.998 234 E CA 1.656 58.087 56.400 0.051 0.000 0.806 234 E CB 0.155 29.887 29.700 0.053 0.000 0.738 234 E HN 0.232 nan 8.360 nan 0.000 0.459 235 V N -3.791 116.160 119.914 0.063 0.000 3.649 235 V HA 0.450 4.570 4.120 0.000 0.000 0.275 235 V C 1.072 177.204 176.094 0.063 0.000 1.281 235 V CA 0.681 63.026 62.300 0.075 0.000 1.143 235 V CB 0.540 32.418 31.823 0.093 0.000 0.892 235 V HN 0.334 nan 8.190 nan 0.000 0.441 236 G N -0.612 108.214 108.800 0.044 0.000 2.902 236 G HA2 0.135 4.095 3.960 0.000 0.000 0.215 236 G HA3 0.135 4.095 3.960 0.000 0.000 0.215 236 G C 0.394 175.303 174.900 0.015 0.000 0.976 236 G CA -0.021 45.098 45.100 0.032 0.000 0.794 236 G HN 1.300 nan 8.290 nan 0.000 0.557 237 A N 1.205 124.030 122.820 0.008 0.000 2.488 237 A HA 0.561 4.881 4.320 0.000 0.000 0.249 237 A C 1.665 179.238 177.584 -0.018 0.000 1.083 237 A CA 1.541 53.569 52.037 -0.014 0.000 0.768 237 A CB 0.283 19.263 19.000 -0.033 0.000 1.017 237 A HN 1.232 nan 8.150 nan 0.000 0.496 238 T N 0.017 114.558 114.554 -0.023 0.000 3.035 238 T HA 0.201 4.551 4.350 0.000 0.000 0.259 238 T C 0.440 175.114 174.700 -0.042 0.000 1.078 238 T CA 1.086 63.174 62.100 -0.021 0.000 1.132 238 T CB -0.092 68.771 68.868 -0.008 0.000 0.900 238 T HN 0.730 nan 8.240 nan 0.000 0.480 239 E N -1.040 119.114 120.200 -0.077 0.000 2.392 239 E HA 0.583 4.933 4.350 0.000 0.000 0.279 239 E C -1.725 174.744 176.600 -0.218 0.000 0.964 239 E CA -1.009 55.320 56.400 -0.119 0.000 0.777 239 E CB 2.358 32.002 29.700 -0.093 0.000 1.249 239 E HN 0.160 nan 8.360 nan 0.000 0.449 240 C N 1.435 120.516 119.300 -0.364 0.000 2.712 240 C HA 0.759 5.219 4.460 0.000 0.000 0.308 240 C C -0.650 173.937 174.990 -0.671 0.000 1.201 240 C CA -0.691 57.901 59.018 -0.710 0.000 1.554 240 C CB 1.084 27.957 27.740 -1.445 0.000 2.117 240 C HN 0.538 nan 8.230 nan 0.000 0.480 241 V N 0.917 120.523 119.914 -0.513 0.000 2.789 241 V HA 0.705 4.826 4.120 0.000 0.000 0.311 241 V C -0.896 175.285 176.094 0.146 0.000 1.073 241 V CA -0.449 61.784 62.300 -0.111 0.000 0.921 241 V CB 1.971 33.789 31.823 -0.009 0.000 1.009 241 V HN 0.819 nan 8.190 nan 0.000 0.426 242 N N 3.849 122.789 118.700 0.400 0.000 2.476 242 N HA 0.531 5.271 4.740 0.000 0.000 0.257 242 N C -1.984 173.742 175.510 0.361 0.000 0.970 242 N CA -2.326 50.977 53.050 0.422 0.000 0.938 242 N CB 2.095 40.812 38.487 0.382 0.000 1.144 242 N HN 0.376 nan 8.380 nan 0.000 0.500 243 P HA -0.160 nan 4.420 nan 0.000 0.217 243 P C 0.702 178.163 177.300 0.268 0.000 1.148 243 P CA 1.433 64.689 63.100 0.261 0.000 0.834 243 P CB 0.341 32.149 31.700 0.181 0.000 0.783 244 Q N -1.102 118.812 119.800 0.190 0.000 2.364 244 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 244 Q C 1.061 177.113 176.000 0.087 0.000 0.970 244 Q CA 0.832 56.709 55.803 0.122 0.000 0.888 244 Q CB -0.406 28.380 28.738 0.081 0.000 0.951 244 Q HN 0.336 nan 8.270 nan 0.000 0.469 245 D N -0.750 119.698 120.400 0.080 0.000 2.347 245 D HA -0.025 4.615 4.640 0.000 0.000 0.215 245 D C -0.378 175.769 176.300 -0.254 0.000 0.976 245 D CA 0.757 54.679 54.000 -0.131 0.000 0.884 245 D CB 0.211 40.844 40.800 -0.278 0.000 0.915 245 D HN 0.159 nan 8.370 nan 0.000 0.526 246 Y N -0.098 120.226 120.300 0.040 0.000 2.487 246 Y HA 0.328 4.878 4.550 0.000 0.000 0.337 246 Y C 1.405 177.321 175.900 0.028 0.000 1.076 246 Y CA -0.788 57.331 58.100 0.032 0.000 1.115 246 Y CB 1.537 40.016 38.460 0.031 0.000 1.235 246 Y HN -0.419 nan 8.280 nan 0.000 0.468 247 K N 1.591 122.102 120.400 0.185 0.000 2.387 247 K HA 0.106 4.426 4.320 0.000 0.000 0.198 247 K C -0.402 176.260 176.600 0.102 0.000 1.022 247 K CA 0.131 56.484 56.287 0.110 0.000 1.128 247 K CB 0.179 32.721 32.500 0.070 0.000 0.853 247 K HN 0.572 nan 8.250 nan 0.000 0.523 248 K N 0.439 120.916 120.400 0.128 0.000 2.482 248 K HA 0.454 4.774 4.320 0.000 0.000 0.257 248 K C -3.206 173.420 176.600 0.043 0.000 0.969 248 K CA -2.274 54.053 56.287 0.068 0.000 0.842 248 K CB 1.219 33.747 32.500 0.046 0.000 1.359 248 K HN -0.339 nan 8.250 nan 0.000 0.441 249 P HA 0.023 nan 4.420 nan 0.000 0.266 249 P C 0.412 177.692 177.300 -0.033 0.000 1.195 249 P CA -0.345 62.760 63.100 0.008 0.000 0.768 249 P CB 0.375 32.076 31.700 0.001 0.000 0.838 250 I N 2.784 123.345 120.570 -0.016 0.000 2.614 250 I HA -0.246 3.924 4.170 0.000 0.000 0.258 250 I C 2.178 178.277 176.117 -0.029 0.000 1.189 250 I CA 1.362 62.621 61.300 -0.068 0.000 1.462 250 I CB -0.581 37.428 38.000 0.015 0.000 1.092 250 I HN 0.430 nan 8.210 nan 0.000 0.442 251 Q N -0.130 119.680 119.800 0.017 0.000 2.124 251 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 251 Q C 1.781 177.757 176.000 -0.039 0.000 0.977 251 Q CA 1.881 57.689 55.803 0.009 0.000 0.850 251 Q CB -0.706 28.020 28.738 -0.020 0.000 0.901 251 Q HN 0.575 nan 8.270 nan 0.000 0.429 252 E N 0.841 121.008 120.200 -0.056 0.000 2.047 252 E HA -0.138 4.212 4.350 0.000 0.000 0.191 252 E C 2.240 178.783 176.600 -0.095 0.000 0.987 252 E CA 1.454 57.814 56.400 -0.067 0.000 0.799 252 E CB -0.040 29.628 29.700 -0.053 0.000 0.752 252 E HN 0.191 nan 8.360 nan 0.000 0.449 253 V N 1.606 121.423 119.914 -0.161 0.000 2.282 253 V HA -0.285 3.835 4.120 0.000 0.000 0.249 253 V C 2.334 178.329 176.094 -0.164 0.000 1.057 253 V CA 1.677 63.831 62.300 -0.243 0.000 1.032 253 V CB -0.465 31.008 31.823 -0.582 0.000 0.645 253 V HN 0.254 nan 8.190 nan 0.000 0.447 254 L N -0.776 120.370 121.223 -0.129 0.000 2.109 254 L HA -0.121 4.219 4.340 0.000 0.000 0.207 254 L C 2.620 179.456 176.870 -0.057 0.000 1.086 254 L CA 1.673 56.464 54.840 -0.082 0.000 0.760 254 L CB -0.842 41.197 42.059 -0.034 0.000 0.910 254 L HN 0.326 nan 8.230 nan 0.000 0.437 255 T N -0.562 113.958 114.554 -0.056 0.000 2.746 255 T HA -0.196 4.154 4.350 0.000 0.000 0.267 255 T C 1.724 176.394 174.700 -0.050 0.000 1.039 255 T CA 1.440 63.505 62.100 -0.057 0.000 1.142 255 T CB -0.141 68.688 68.868 -0.064 0.000 0.866 255 T HN 0.390 nan 8.240 nan 0.000 0.444 256 E N 0.663 120.833 120.200 -0.051 0.000 2.077 256 E HA -0.068 4.282 4.350 0.000 0.000 0.193 256 E C 2.202 178.784 176.600 -0.030 0.000 0.989 256 E CA 1.053 57.430 56.400 -0.038 0.000 0.800 256 E CB -0.221 29.458 29.700 -0.036 0.000 0.746 256 E HN 0.469 nan 8.360 nan 0.000 0.452 257 M N 0.439 120.016 119.600 -0.039 0.000 2.229 257 M HA -0.102 4.378 4.480 0.000 0.000 0.264 257 M C 1.993 178.281 176.300 -0.019 0.000 1.063 257 M CA 1.268 56.551 55.300 -0.029 0.000 1.114 257 M CB 0.073 32.647 32.600 -0.043 0.000 1.387 257 M HN 0.046 nan 8.290 nan 0.000 0.420 258 S N -1.266 114.421 115.700 -0.022 0.000 2.557 258 S HA 0.180 4.651 4.470 0.000 0.000 0.223 258 S C 0.133 174.727 174.600 -0.009 0.000 0.969 258 S CA -0.374 57.820 58.200 -0.010 0.000 0.927 258 S CB -0.638 62.555 63.200 -0.012 0.000 0.806 258 S HN 0.599 nan 8.310 nan 0.000 0.489 259 N N 1.190 119.882 118.700 -0.014 0.000 2.738 259 N HA -0.117 4.623 4.740 0.000 0.000 0.249 259 N C 0.558 176.056 175.510 -0.019 0.000 1.047 259 N CA 0.396 53.440 53.050 -0.011 0.000 0.707 259 N CB -1.547 36.941 38.487 0.002 0.000 0.937 259 N HN 0.891 nan 8.380 nan 0.000 0.545 260 G N -1.976 106.800 108.800 -0.039 0.000 2.159 260 G HA2 0.395 4.355 3.960 0.000 0.000 0.170 260 G HA3 0.395 4.355 3.960 0.000 0.000 0.170 260 G C 0.367 175.207 174.900 -0.101 0.000 1.007 260 G CA 0.039 45.101 45.100 -0.063 0.000 0.672 260 G HN 1.465 nan 8.290 nan 0.000 0.507 261 G N -2.031 106.716 108.800 -0.088 0.000 2.465 261 G HA2 0.507 4.467 3.960 0.000 0.000 0.681 261 G HA3 0.507 4.467 3.960 0.000 0.000 0.681 261 G C -0.031 174.814 174.900 -0.092 0.000 1.340 261 G CA 0.160 45.192 45.100 -0.113 0.000 0.884 261 G HN 1.918 nan 8.290 nan 0.000 0.650 262 V N -0.944 118.927 119.914 -0.073 0.000 2.904 262 V HA 0.624 4.745 4.120 0.000 0.000 0.305 262 V C 1.092 177.134 176.094 -0.086 0.000 1.067 262 V CA 0.549 62.833 62.300 -0.027 0.000 1.044 262 V CB 1.658 33.500 31.823 0.031 0.000 1.050 262 V HN 0.719 nan 8.190 nan 0.000 0.475 263 D N 0.980 121.350 120.400 -0.049 0.000 2.123 263 D HA 0.062 4.702 4.640 0.000 0.000 0.200 263 D C -0.081 175.799 176.300 -0.700 0.000 0.976 263 D CA 1.959 55.787 54.000 -0.286 0.000 0.831 263 D CB 0.093 40.782 40.800 -0.185 0.000 0.974 263 D HN 0.572 nan 8.370 nan 0.000 0.469 264 F N -0.053 119.898 119.950 0.002 0.000 2.557 264 F HA 0.236 4.763 4.527 0.000 0.000 0.316 264 F C 0.068 175.773 175.800 -0.159 0.000 1.141 264 F CA -0.978 56.950 58.000 -0.120 0.000 0.922 264 F CB 2.063 41.038 39.000 -0.041 0.000 1.194 264 F HN -0.318 nan 8.300 nan 0.000 0.443 265 S N 1.665 117.256 115.700 -0.181 0.000 2.600 265 S HA 0.889 5.360 4.470 0.000 0.000 0.300 265 S C -1.375 172.996 174.600 -0.381 0.000 1.087 265 S CA -0.701 57.463 58.200 -0.061 0.000 0.965 265 S CB 1.886 65.127 63.200 0.068 0.000 1.089 265 S HN 0.333 nan 8.310 nan 0.000 0.496 266 F N 0.368 120.468 119.950 0.250 0.000 2.557 266 F HA 0.475 5.002 4.527 0.000 0.000 0.316 266 F C 0.075 176.014 175.800 0.232 0.000 1.141 266 F CA -0.630 57.487 58.000 0.195 0.000 0.922 266 F CB 1.956 41.044 39.000 0.147 0.000 1.194 266 F HN 0.599 nan 8.300 nan 0.000 0.443 267 E N 3.000 123.364 120.200 0.274 0.000 2.115 267 E HA 0.426 4.776 4.350 0.000 0.000 0.282 267 E C -0.849 175.884 176.600 0.222 0.000 0.987 267 E CA -0.145 56.373 56.400 0.197 0.000 0.797 267 E CB 1.567 31.308 29.700 0.069 0.000 1.086 267 E HN 0.512 nan 8.360 nan 0.000 0.397 268 V N 6.488 126.549 119.914 0.245 0.000 2.727 268 V HA 0.243 4.363 4.120 0.000 0.000 0.336 268 V C 0.749 176.949 176.094 0.178 0.000 1.228 268 V CA -0.087 62.329 62.300 0.193 0.000 1.270 268 V CB -0.424 31.502 31.823 0.171 0.000 1.486 268 V HN 0.608 nan 8.190 nan 0.000 0.638 269 I N 0.436 121.110 120.570 0.173 0.000 3.669 269 I HA 0.597 4.767 4.170 0.000 0.000 0.255 269 I C 1.520 177.737 176.117 0.166 0.000 1.144 269 I CA 0.702 62.102 61.300 0.167 0.000 1.447 269 I CB 0.641 38.744 38.000 0.171 0.000 1.622 269 I HN 0.443 nan 8.210 nan 0.000 0.435 270 G N 2.515 111.392 108.800 0.128 0.000 2.337 270 G HA2 -0.106 3.854 3.960 0.000 0.000 0.134 270 G HA3 -0.106 3.854 3.960 0.000 0.000 0.134 270 G C -0.324 174.606 174.900 0.051 0.000 1.052 270 G CA -0.691 44.464 45.100 0.092 0.000 0.737 270 G HN 0.230 nan 8.290 nan 0.000 0.485 271 R N -0.523 120.009 120.500 0.052 0.000 2.621 271 R HA 0.603 4.943 4.340 0.000 0.000 0.292 271 R C 1.495 177.811 176.300 0.026 0.000 0.969 271 R CA -1.026 55.096 56.100 0.036 0.000 0.887 271 R CB 1.450 31.781 30.300 0.052 0.000 1.180 271 R HN 0.080 nan 8.270 nan 0.000 0.450 272 L N 1.528 122.762 121.223 0.018 0.000 2.042 272 L HA -0.254 4.086 4.340 0.000 0.000 0.210 272 L C 1.944 178.831 176.870 0.028 0.000 1.076 272 L CA 1.590 56.445 54.840 0.025 0.000 0.749 272 L CB -0.433 41.637 42.059 0.018 0.000 0.893 272 L HN 0.773 nan 8.230 nan 0.000 0.432 273 D N -0.549 119.862 120.400 0.018 0.000 2.117 273 D HA -0.185 4.455 4.640 0.000 0.000 0.198 273 D C 1.917 178.203 176.300 -0.023 0.000 0.982 273 D CA 1.944 55.947 54.000 0.006 0.000 0.828 273 D CB -0.783 40.026 40.800 0.015 0.000 0.967 273 D HN 0.382 nan 8.370 nan 0.000 0.464 274 T N -1.659 112.881 114.554 -0.022 0.000 2.951 274 T HA -0.022 4.328 4.350 0.000 0.000 0.268 274 T C 2.247 176.830 174.700 -0.196 0.000 1.073 274 T CA 0.769 62.802 62.100 -0.112 0.000 1.134 274 T CB -0.437 68.418 68.868 -0.020 0.000 0.884 274 T HN 0.082 nan 8.240 nan 0.000 0.479 275 M N 0.826 120.398 119.600 -0.047 0.000 2.117 275 M HA -0.025 4.455 4.480 0.000 0.000 0.262 275 M C 2.443 178.767 176.300 0.040 0.000 1.065 275 M CA 1.236 56.567 55.300 0.052 0.000 1.114 275 M CB -0.508 32.193 32.600 0.168 0.000 1.361 275 M HN 0.142 nan 8.290 nan 0.000 0.408 276 V N -0.313 119.601 119.914 -0.000 0.000 2.358 276 V HA -0.207 3.913 4.120 0.000 0.000 0.246 276 V C 2.295 178.261 176.094 -0.213 0.000 1.047 276 V CA 2.057 64.294 62.300 -0.105 0.000 1.035 276 V CB -0.960 30.832 31.823 -0.052 0.000 0.658 276 V HN 0.486 nan 8.190 nan 0.000 0.452 277 T N 0.537 114.967 114.554 -0.206 0.000 2.746 277 T HA -0.175 4.175 4.350 0.000 0.000 0.267 277 T C 2.068 176.549 174.700 -0.364 0.000 1.039 277 T CA 1.730 63.689 62.100 -0.235 0.000 1.142 277 T CB -0.391 68.363 68.868 -0.191 0.000 0.866 277 T HN 0.569 nan 8.240 nan 0.000 0.444 278 A N 1.141 123.599 122.820 -0.604 0.000 1.898 278 A HA 0.007 4.327 4.320 0.000 0.000 0.216 278 A C 2.233 179.623 177.584 -0.322 0.000 1.181 278 A CA 1.244 52.904 52.037 -0.629 0.000 0.620 278 A CB -0.817 17.781 19.000 -0.670 0.000 0.819 278 A HN 0.408 nan 8.150 nan 0.000 0.442 279 L N 0.180 121.173 121.223 -0.383 0.000 2.012 279 L HA -0.146 4.194 4.340 0.000 0.000 0.210 279 L C 2.481 179.113 176.870 -0.397 0.000 1.073 279 L CA 2.702 57.218 54.840 -0.540 0.000 0.748 279 L CB -0.700 40.733 42.059 -1.044 0.000 0.891 279 L HN 0.287 nan 8.230 nan 0.000 0.431 280 S N -1.209 114.294 115.700 -0.328 0.000 2.419 280 S HA -0.204 4.266 4.470 0.000 0.000 0.233 280 S C 2.039 176.534 174.600 -0.175 0.000 1.016 280 S CA 1.250 59.307 58.200 -0.239 0.000 0.974 280 S CB -0.908 62.180 63.200 -0.187 0.000 0.786 280 S HN 0.831 nan 8.310 nan 0.000 0.492 281 C N 1.498 120.719 119.300 -0.132 0.000 2.618 281 C HA 0.345 4.805 4.460 0.000 0.000 0.264 281 C C 1.567 176.505 174.990 -0.087 0.000 1.334 281 C CA -1.266 57.717 59.018 -0.058 0.000 1.731 281 C CB -2.318 25.468 27.740 0.077 0.000 1.852 281 C HN 0.673 nan 8.230 nan 0.000 0.566 282 C N 1.105 120.316 119.300 -0.148 0.000 2.534 282 C HA 0.415 4.875 4.460 0.000 0.000 0.385 282 C C 0.594 175.429 174.990 -0.258 0.000 1.264 282 C CA -0.535 58.369 59.018 -0.191 0.000 2.342 282 C CB 0.082 27.692 27.740 -0.217 0.000 2.564 282 C HN 0.681 nan 8.230 nan 0.000 0.603 283 Q N 1.854 121.448 119.800 -0.344 0.000 2.330 283 Q HA 0.014 4.354 4.340 0.000 0.000 0.279 283 Q C 1.412 177.130 176.000 -0.470 0.000 1.024 283 Q CA 0.927 56.445 55.803 -0.475 0.000 0.900 283 Q CB 0.778 29.008 28.738 -0.848 0.000 1.221 283 Q HN 1.024 nan 8.270 nan 0.000 0.396 284 E N 2.974 122.961 120.200 -0.356 0.000 2.265 284 E HA -0.163 4.187 4.350 0.000 0.000 0.196 284 E C 0.924 177.374 176.600 -0.249 0.000 0.996 284 E CA 1.243 57.485 56.400 -0.265 0.000 0.832 284 E CB 0.026 29.611 29.700 -0.192 0.000 0.756 284 E HN 0.569 nan 8.360 nan 0.000 0.491 285 A N 0.460 123.088 122.820 -0.320 0.000 2.063 285 A HA 0.073 4.393 4.320 0.000 0.000 0.211 285 A C 1.084 178.617 177.584 -0.085 0.000 1.177 285 A CA 0.606 52.544 52.037 -0.166 0.000 0.759 285 A CB -0.146 18.814 19.000 -0.067 0.000 0.857 285 A HN 0.545 nan 8.150 nan 0.000 0.468 286 Y N -3.233 116.998 120.300 -0.114 0.000 2.890 286 Y HA 0.521 5.072 4.550 0.000 0.000 0.266 286 Y C 0.580 176.356 175.900 -0.206 0.000 1.090 286 Y CA -1.183 56.837 58.100 -0.134 0.000 1.258 286 Y CB -0.780 37.609 38.460 -0.119 0.000 1.346 286 Y HN 0.092 nan 8.280 nan 0.000 0.578 287 G N 1.276 109.879 108.800 -0.329 0.000 2.544 287 G HA2 0.465 4.425 3.960 0.000 0.000 0.242 287 G HA3 0.465 4.425 3.960 0.000 0.000 0.242 287 G C -0.999 173.755 174.900 -0.243 0.000 1.247 287 G CA -0.177 44.732 45.100 -0.318 0.000 0.840 287 G HN 0.125 nan 8.290 nan 0.000 0.578 288 V N 0.460 120.200 119.914 -0.291 0.000 2.588 288 V HA 0.609 4.730 4.120 0.000 0.000 0.304 288 V C -0.000 176.008 176.094 -0.143 0.000 1.042 288 V CA -0.725 61.486 62.300 -0.148 0.000 0.877 288 V CB 1.804 33.607 31.823 -0.032 0.000 0.996 288 V HN 0.790 nan 8.190 nan 0.000 0.425 289 S N 3.388 119.040 115.700 -0.080 0.000 2.502 289 S HA 0.785 5.255 4.470 0.000 0.000 0.304 289 S C -1.015 173.628 174.600 0.072 0.000 1.097 289 S CA -0.435 57.721 58.200 -0.075 0.000 1.045 289 S CB 1.598 64.735 63.200 -0.105 0.000 1.019 289 S HN 0.483 nan 8.310 nan 0.000 0.481 290 V N 6.325 126.194 119.914 -0.074 0.000 2.409 290 V HA 0.483 4.603 4.120 0.000 0.000 0.291 290 V C -0.220 175.937 176.094 0.106 0.000 1.020 290 V CA -0.690 61.625 62.300 0.025 0.000 0.848 290 V CB 1.450 33.287 31.823 0.024 0.000 0.990 290 V HN 0.826 nan 8.190 nan 0.000 0.430 291 I N 4.891 125.499 120.570 0.063 0.000 2.352 291 I HA 0.215 4.385 4.170 0.000 0.000 0.290 291 I C 0.757 176.904 176.117 0.049 0.000 1.036 291 I CA 0.098 61.423 61.300 0.042 0.000 1.336 291 I CB 1.365 39.315 38.000 -0.084 0.000 1.407 291 I HN 0.411 nan 8.210 nan 0.000 0.497 292 V N 5.037 125.011 119.914 0.101 0.000 3.151 292 V HA 0.168 4.288 4.120 0.000 0.000 0.241 292 V C 1.313 177.461 176.094 0.090 0.000 1.173 292 V CA 0.284 62.644 62.300 0.100 0.000 1.154 292 V CB 0.055 31.961 31.823 0.138 0.000 0.898 292 V HN 0.858 nan 8.190 nan 0.000 0.473 293 G N 0.698 109.560 108.800 0.103 0.000 2.554 293 G HA2 0.358 4.318 3.960 0.000 0.000 0.238 293 G HA3 0.358 4.318 3.960 0.000 0.000 0.238 293 G C -0.532 174.415 174.900 0.079 0.000 1.259 293 G CA 0.049 45.217 45.100 0.114 0.000 0.843 293 G HN 0.108 nan 8.290 nan 0.000 0.582 294 V N 5.270 125.253 119.914 0.116 0.000 2.364 294 V HA 0.299 4.419 4.120 0.000 0.000 0.272 294 V C -1.473 174.582 176.094 -0.065 0.000 1.036 294 V CA -1.116 61.210 62.300 0.042 0.000 0.880 294 V CB 1.357 33.252 31.823 0.120 0.000 0.991 294 V HN 0.697 nan 8.190 nan 0.000 0.460 295 P HA 0.434 nan 4.420 nan 0.000 0.280 295 P C -2.881 174.339 177.300 -0.134 0.000 1.272 295 P CA -2.404 60.641 63.100 -0.092 0.000 0.819 295 P CB 0.401 32.069 31.700 -0.052 0.000 1.122 296 P HA 0.062 nan 4.420 nan 0.000 0.265 296 P C -0.302 176.957 177.300 -0.068 0.000 1.193 296 P CA 0.396 63.435 63.100 -0.100 0.000 0.765 296 P CB -0.171 31.491 31.700 -0.063 0.000 0.823 297 D N 2.175 122.538 120.400 -0.060 0.000 2.583 297 D HA -0.024 4.617 4.640 0.000 0.000 0.232 297 D C 0.100 176.384 176.300 -0.028 0.000 1.128 297 D CA 1.174 55.151 54.000 -0.037 0.000 0.859 297 D CB -0.048 40.737 40.800 -0.024 0.000 1.169 297 D HN 0.312 nan 8.370 nan 0.000 0.481 298 S N 0.562 116.247 115.700 -0.024 0.000 3.261 298 S HA -0.198 4.272 4.470 0.000 0.000 0.287 298 S C -0.333 174.256 174.600 -0.019 0.000 1.281 298 S CA 0.501 58.690 58.200 -0.019 0.000 1.053 298 S CB -0.971 62.221 63.200 -0.012 0.000 1.251 298 S HN 0.662 nan 8.310 nan 0.000 0.659 299 Q N 1.449 121.235 119.800 -0.024 0.000 2.241 299 Q HA 0.452 4.792 4.340 0.000 0.000 0.254 299 Q C 0.114 176.102 176.000 -0.020 0.000 0.917 299 Q CA -0.051 55.740 55.803 -0.019 0.000 0.919 299 Q CB 0.645 29.372 28.738 -0.019 0.000 1.237 299 Q HN 0.525 nan 8.270 nan 0.000 0.434 300 N N 1.749 120.441 118.700 -0.012 0.000 2.473 300 N HA 0.367 5.107 4.740 0.000 0.000 0.291 300 N C -0.343 175.168 175.510 0.002 0.000 1.083 300 N CA -0.577 52.467 53.050 -0.010 0.000 0.951 300 N CB 1.054 39.537 38.487 -0.006 0.000 1.164 300 N HN 0.283 nan 8.380 nan 0.000 0.480 301 L N -0.287 120.943 121.223 0.012 0.000 2.439 301 L HA 0.592 4.932 4.340 0.000 0.000 0.259 301 L C 0.341 177.239 176.870 0.047 0.000 1.129 301 L CA -0.311 54.553 54.840 0.039 0.000 0.803 301 L CB 0.887 42.994 42.059 0.079 0.000 1.161 301 L HN 0.281 nan 8.230 nan 0.000 0.462 302 S N 1.514 117.243 115.700 0.048 0.000 2.478 302 S HA 0.888 5.359 4.470 0.000 0.000 0.312 302 S C -0.598 174.028 174.600 0.043 0.000 1.094 302 S CA -0.660 57.563 58.200 0.039 0.000 1.081 302 S CB 0.567 63.779 63.200 0.019 0.000 1.007 302 S HN 0.840 nan 8.310 nan 0.000 0.475 303 M N 3.251 122.878 119.600 0.045 0.000 2.578 303 M HA 0.588 5.068 4.480 0.000 0.000 0.276 303 M C -1.218 175.081 176.300 -0.003 0.000 1.245 303 M CA -0.766 54.543 55.300 0.014 0.000 0.871 303 M CB 1.181 33.798 32.600 0.029 0.000 1.722 303 M HN 0.381 nan 8.290 nan 0.000 0.473 304 N N 2.186 120.861 118.700 -0.041 0.000 2.414 304 N HA 0.430 5.170 4.740 0.000 0.000 0.256 304 N C -2.044 173.437 175.510 -0.049 0.000 1.029 304 N CA -1.804 51.222 53.050 -0.040 0.000 0.948 304 N CB 1.398 39.853 38.487 -0.053 0.000 1.102 304 N HN 0.570 nan 8.380 nan 0.000 0.496 305 P HA -0.095 nan 4.420 nan 0.000 0.228 305 P C 1.522 178.797 177.300 -0.042 0.000 1.151 305 P CA 0.634 63.723 63.100 -0.019 0.000 0.770 305 P CB 0.266 31.969 31.700 0.005 0.000 0.786 306 M N -0.792 118.778 119.600 -0.050 0.000 2.267 306 M HA -0.103 4.377 4.480 0.000 0.000 0.263 306 M C 2.059 178.306 176.300 -0.088 0.000 1.063 306 M CA 1.234 56.498 55.300 -0.060 0.000 1.090 306 M CB -1.272 31.295 32.600 -0.055 0.000 1.392 306 M HN 0.049 nan 8.290 nan 0.000 0.422 307 L N -0.729 120.423 121.223 -0.119 0.000 2.131 307 L HA -0.218 4.122 4.340 0.000 0.000 0.210 307 L C 2.227 178.996 176.870 -0.168 0.000 1.092 307 L CA 0.950 55.685 54.840 -0.174 0.000 0.759 307 L CB -0.494 41.412 42.059 -0.256 0.000 0.903 307 L HN 0.296 nan 8.230 nan 0.000 0.435 308 L N -1.323 119.828 121.223 -0.121 0.000 2.202 308 L HA -0.082 4.258 4.340 0.000 0.000 0.205 308 L C 2.367 179.204 176.870 -0.055 0.000 1.083 308 L CA 0.403 55.196 54.840 -0.079 0.000 0.790 308 L CB -0.285 41.765 42.059 -0.016 0.000 0.942 308 L HN 0.156 nan 8.230 nan 0.000 0.452 309 L N 0.216 121.411 121.223 -0.046 0.000 2.129 309 L HA -0.223 4.117 4.340 0.000 0.000 0.212 309 L C 2.762 179.606 176.870 -0.042 0.000 1.087 309 L CA 1.607 56.426 54.840 -0.035 0.000 0.757 309 L CB -0.497 41.544 42.059 -0.030 0.000 0.896 309 L HN 0.398 nan 8.230 nan 0.000 0.434 310 S N -1.233 114.430 115.700 -0.062 0.000 2.474 310 S HA 0.038 4.508 4.470 0.000 0.000 0.235 310 S C 1.511 176.073 174.600 -0.064 0.000 0.997 310 S CA 0.728 58.888 58.200 -0.067 0.000 0.949 310 S CB 0.289 63.435 63.200 -0.090 0.000 0.766 310 S HN 0.560 nan 8.310 nan 0.000 0.517 311 G N 0.500 109.261 108.800 -0.064 0.000 2.425 311 G HA2 -0.112 3.848 3.960 0.000 0.000 0.177 311 G HA3 -0.112 3.848 3.960 0.000 0.000 0.177 311 G C 0.073 174.934 174.900 -0.066 0.000 0.999 311 G CA -0.650 44.421 45.100 -0.049 0.000 0.723 311 G HN 0.451 nan 8.290 nan 0.000 0.491 312 R N 0.815 121.252 120.500 -0.106 0.000 2.734 312 R HA 0.457 4.797 4.340 0.000 0.000 0.266 312 R C -0.335 175.929 176.300 -0.060 0.000 1.044 312 R CA 0.837 56.862 56.100 -0.126 0.000 1.128 312 R CB 0.323 30.505 30.300 -0.198 0.000 1.010 312 R HN 0.136 nan 8.270 nan 0.000 0.461 313 T N 1.832 116.361 114.554 -0.042 0.000 2.797 313 T HA 0.260 4.610 4.350 0.000 0.000 0.279 313 T C -1.313 173.451 174.700 0.107 0.000 0.991 313 T CA -0.471 61.650 62.100 0.035 0.000 0.979 313 T CB 0.893 69.780 68.868 0.031 0.000 0.943 313 T HN 0.401 nan 8.240 nan 0.000 0.444 314 W N 5.402 126.665 121.300 -0.063 0.000 2.683 314 W HA 0.594 5.254 4.660 0.000 0.000 0.329 314 W C -0.792 175.693 176.519 -0.056 0.000 1.037 314 W CA -1.616 55.687 57.345 -0.071 0.000 1.232 314 W CB 0.981 30.400 29.460 -0.069 0.000 1.390 314 W HN 0.683 nan 8.180 nan 0.000 0.465 315 K N 3.765 124.233 120.400 0.112 0.000 2.533 315 K HA 0.936 5.256 4.320 0.000 0.000 0.272 315 K C -0.504 176.026 176.600 -0.118 0.000 0.985 315 K CA -1.051 55.208 56.287 -0.047 0.000 0.876 315 K CB 1.951 34.452 32.500 0.002 0.000 1.452 315 K HN 0.511 nan 8.250 nan 0.000 0.439 316 G N -0.464 108.249 108.800 -0.146 0.000 2.818 316 G HA2 0.836 4.797 3.960 0.000 0.000 0.286 316 G HA3 0.836 4.797 3.960 0.000 0.000 0.286 316 G C -1.636 173.207 174.900 -0.095 0.000 1.364 316 G CA -0.714 44.311 45.100 -0.125 0.000 0.938 316 G HN 0.808 nan 8.290 nan 0.000 0.490 317 A N -0.791 121.983 122.820 -0.076 0.000 2.605 317 A HA 0.658 4.978 4.320 0.000 0.000 0.294 317 A C -1.585 175.976 177.584 -0.038 0.000 1.062 317 A CA -0.511 51.484 52.037 -0.070 0.000 0.682 317 A CB 1.205 20.178 19.000 -0.044 0.000 1.278 317 A HN 1.265 nan 8.150 nan 0.000 0.410 318 I N 0.964 121.516 120.570 -0.029 0.000 2.392 318 I HA 0.602 4.772 4.170 0.000 0.000 0.295 318 I C 0.083 176.360 176.117 0.265 0.000 0.985 318 I CA -0.441 60.923 61.300 0.107 0.000 1.221 318 I CB 0.795 38.813 38.000 0.030 0.000 1.366 318 I HN 1.076 nan 8.210 nan 0.000 0.467 319 F N 7.169 127.231 119.950 0.187 0.000 3.074 319 F HA -0.221 4.306 4.527 0.000 0.000 0.287 319 F C 1.085 176.969 175.800 0.139 0.000 0.932 319 F CA 0.905 59.012 58.000 0.179 0.000 0.995 319 F CB -1.361 37.617 39.000 -0.038 0.000 0.966 319 F HN 0.896 nan 8.300 nan 0.000 0.721 320 G N 0.072 108.864 108.800 -0.013 0.000 2.212 320 G HA2 0.072 4.032 3.960 0.000 0.000 0.267 320 G HA3 0.072 4.032 3.960 0.000 0.000 0.267 320 G C 2.290 176.928 174.900 -0.436 0.000 1.002 320 G CA 1.255 46.212 45.100 -0.239 0.000 0.729 320 G HN 2.376 nan 8.290 nan 0.000 0.517 321 G N -2.148 106.528 108.800 -0.208 0.000 2.179 321 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 321 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 321 G C 0.354 175.154 174.900 -0.166 0.000 0.977 321 G CA 0.460 45.445 45.100 -0.193 0.000 0.641 321 G HN 1.155 nan 8.290 nan 0.000 0.533 322 F N 1.991 121.912 119.950 -0.048 0.000 2.504 322 F HA 0.392 4.920 4.527 0.000 0.000 0.369 322 F C 1.339 177.218 175.800 0.132 0.000 1.082 322 F CA -0.269 57.721 58.000 -0.018 0.000 1.216 322 F CB 0.742 39.612 39.000 -0.216 0.000 1.108 322 F HN -0.062 nan 8.300 nan 0.000 0.554 323 K N 2.540 123.126 120.400 0.310 0.000 2.402 323 K HA 0.038 4.358 4.320 0.000 0.000 0.285 323 K C 1.179 177.925 176.600 0.242 0.000 1.054 323 K CA 0.208 56.629 56.287 0.223 0.000 1.001 323 K CB 0.553 33.146 32.500 0.155 0.000 0.946 323 K HN 0.788 nan 8.250 nan 0.000 0.473 324 S N 3.439 119.263 115.700 0.206 0.000 2.345 324 S HA -0.203 4.267 4.470 0.000 0.000 0.220 324 S C 1.900 176.570 174.600 0.117 0.000 1.031 324 S CA 0.868 59.194 58.200 0.210 0.000 0.996 324 S CB -0.070 63.089 63.200 -0.069 0.000 0.882 324 S HN 0.637 nan 8.310 nan 0.000 0.445 325 K N 1.020 121.452 120.400 0.053 0.000 2.155 325 K HA -0.069 4.252 4.320 0.000 0.000 0.203 325 K C 1.408 178.035 176.600 0.046 0.000 1.052 325 K CA 1.354 57.660 56.287 0.032 0.000 0.948 325 K CB -0.183 32.323 32.500 0.010 0.000 0.728 325 K HN 0.260 nan 8.250 nan 0.000 0.448 326 D N -0.174 120.263 120.400 0.062 0.000 2.117 326 D HA -0.097 4.543 4.640 0.000 0.000 0.197 326 D C 1.718 178.053 176.300 0.057 0.000 0.987 326 D CA 1.208 55.245 54.000 0.062 0.000 0.829 326 D CB 0.016 40.864 40.800 0.079 0.000 0.961 326 D HN 0.093 nan 8.370 nan 0.000 0.460 327 S N -0.537 115.202 115.700 0.065 0.000 2.441 327 S HA 0.013 4.484 4.470 0.000 0.000 0.224 327 S C 2.247 176.801 174.600 -0.077 0.000 1.043 327 S CA -0.078 58.110 58.200 -0.020 0.000 0.948 327 S CB 0.286 63.440 63.200 -0.078 0.000 0.810 327 S HN 0.031 nan 8.310 nan 0.000 0.504 328 V N 3.127 123.047 119.914 0.010 0.000 2.295 328 V HA -0.092 4.028 4.120 0.000 0.000 0.246 328 V C -0.896 175.212 176.094 0.022 0.000 1.049 328 V CA 1.786 64.105 62.300 0.032 0.000 1.024 328 V CB -1.522 30.360 31.823 0.099 0.000 0.648 328 V HN 0.319 nan 8.190 nan 0.000 0.447 329 P HA -0.159 nan 4.420 nan 0.000 0.217 329 P C 1.656 178.972 177.300 0.027 0.000 1.150 329 P CA 1.395 64.510 63.100 0.026 0.000 0.832 329 P CB -0.017 31.697 31.700 0.023 0.000 0.787 330 K N 0.110 120.522 120.400 0.020 0.000 2.057 330 K HA -0.109 4.211 4.320 0.000 0.000 0.207 330 K C 1.982 178.611 176.600 0.048 0.000 1.049 330 K CA 1.192 57.496 56.287 0.029 0.000 0.931 330 K CB -0.660 31.857 32.500 0.028 0.000 0.714 330 K HN 0.059 nan 8.250 nan 0.000 0.440 331 L N 0.696 121.933 121.223 0.023 0.000 2.083 331 L HA -0.180 4.160 4.340 0.000 0.000 0.209 331 L C 2.394 179.386 176.870 0.204 0.000 1.083 331 L CA 0.791 55.702 54.840 0.119 0.000 0.752 331 L CB -0.337 41.712 42.059 -0.018 0.000 0.899 331 L HN 0.037 nan 8.230 nan 0.000 0.433 332 V N 0.038 120.019 119.914 0.112 0.000 2.295 332 V HA -0.306 3.814 4.120 0.000 0.000 0.246 332 V C 2.772 178.915 176.094 0.081 0.000 1.049 332 V CA 1.823 64.186 62.300 0.105 0.000 1.024 332 V CB -0.926 30.936 31.823 0.065 0.000 0.648 332 V HN 0.492 nan 8.190 nan 0.000 0.447 333 A N -0.052 122.795 122.820 0.044 0.000 1.908 333 A HA -0.279 4.041 4.320 0.000 0.000 0.218 333 A C 1.984 179.546 177.584 -0.036 0.000 1.181 333 A CA 2.200 54.240 52.037 0.004 0.000 0.627 333 A CB -0.657 18.349 19.000 0.010 0.000 0.818 333 A HN 0.548 nan 8.150 nan 0.000 0.445 334 D N -1.283 119.115 120.400 -0.004 0.000 2.144 334 D HA -0.107 4.533 4.640 0.000 0.000 0.200 334 D C 1.578 177.671 176.300 -0.346 0.000 0.978 334 D CA 1.096 55.062 54.000 -0.058 0.000 0.833 334 D CB -0.449 40.433 40.800 0.137 0.000 0.961 334 D HN 0.457 nan 8.370 nan 0.000 0.470 335 F N 1.254 120.797 119.950 -0.679 0.000 2.126 335 F HA -0.190 4.337 4.527 0.000 0.000 0.299 335 F C 2.085 177.591 175.800 -0.491 0.000 1.096 335 F CA 1.223 58.634 58.000 -0.981 0.000 1.255 335 F CB -0.172 38.384 39.000 -0.741 0.000 0.997 335 F HN -0.168 nan 8.300 nan 0.000 0.479 336 M N 0.159 119.528 119.600 -0.384 0.000 2.296 336 M HA -0.016 4.464 4.480 0.000 0.000 0.265 336 M C 2.108 178.201 176.300 -0.345 0.000 1.064 336 M CA 1.342 56.421 55.300 -0.368 0.000 1.109 336 M CB -1.882 30.633 32.600 -0.142 0.000 1.396 336 M HN 0.305 nan 8.290 nan 0.000 0.430 337 A N 0.047 122.695 122.820 -0.288 0.000 2.302 337 A HA 0.065 4.385 4.320 0.000 0.000 0.219 337 A C 0.618 178.049 177.584 -0.255 0.000 1.243 337 A CA -0.008 51.900 52.037 -0.217 0.000 0.856 337 A CB -0.311 18.611 19.000 -0.131 0.000 0.893 337 A HN 0.421 nan 8.150 nan 0.000 0.491 338 K N -0.393 119.764 120.400 -0.405 0.000 3.035 338 K HA -0.214 4.106 4.320 0.000 0.000 0.262 338 K C 0.392 176.833 176.600 -0.264 0.000 1.024 338 K CA 1.340 57.392 56.287 -0.392 0.000 0.748 338 K CB -2.065 30.272 32.500 -0.272 0.000 1.247 338 K HN 0.732 nan 8.250 nan 0.000 0.482 339 K N -0.194 120.036 120.400 -0.283 0.000 2.366 339 K HA 0.013 4.333 4.320 0.000 0.000 0.198 339 K C 0.791 177.443 176.600 0.087 0.000 1.044 339 K CA 1.129 57.378 56.287 -0.063 0.000 0.973 339 K CB -0.029 32.494 32.500 0.039 0.000 0.767 339 K HN 0.385 nan 8.250 nan 0.000 0.475 340 F N -2.219 117.710 119.950 -0.035 0.000 2.741 340 F HA 0.642 5.169 4.527 0.000 0.000 0.313 340 F C -1.647 174.151 175.800 -0.003 0.000 1.153 340 F CA -1.810 56.177 58.000 -0.022 0.000 0.931 340 F CB 0.835 39.765 39.000 -0.116 0.000 1.335 340 F HN -0.307 nan 8.300 nan 0.000 0.460 341 A N 1.384 124.372 122.820 0.281 0.000 2.337 341 A HA 0.788 5.109 4.320 0.000 0.000 0.329 341 A C -0.491 177.229 177.584 0.227 0.000 1.146 341 A CA -0.743 51.426 52.037 0.220 0.000 0.800 341 A CB 1.215 20.300 19.000 0.141 0.000 1.220 341 A HN 0.967 nan 8.150 nan 0.000 0.472 342 L N 0.426 121.762 121.223 0.188 0.000 2.575 342 L HA 0.100 4.440 4.340 0.000 0.000 0.228 342 L C 1.130 178.027 176.870 0.045 0.000 1.075 342 L CA 0.085 54.930 54.840 0.008 0.000 0.867 342 L CB -0.115 41.782 42.059 -0.269 0.000 1.097 342 L HN 0.649 nan 8.230 nan 0.000 0.485 343 D N 1.212 121.662 120.400 0.084 0.000 2.149 343 D HA -0.166 4.474 4.640 0.000 0.000 0.194 343 D C -0.591 175.741 176.300 0.053 0.000 1.001 343 D CA 1.560 55.596 54.000 0.060 0.000 0.849 343 D CB -1.243 39.594 40.800 0.061 0.000 0.939 343 D HN 0.233 nan 8.370 nan 0.000 0.449 344 P HA -0.066 nan 4.420 nan 0.000 0.221 344 P C 1.447 178.789 177.300 0.070 0.000 1.145 344 P CA 0.748 63.890 63.100 0.070 0.000 0.795 344 P CB -0.036 31.718 31.700 0.090 0.000 0.775 345 L N -1.940 119.328 121.223 0.076 0.000 2.418 345 L HA 0.072 4.412 4.340 0.000 0.000 0.218 345 L C 1.059 177.963 176.870 0.056 0.000 1.125 345 L CA 0.245 55.130 54.840 0.076 0.000 0.835 345 L CB -0.324 41.790 42.059 0.093 0.000 0.953 345 L HN -0.087 nan 8.230 nan 0.000 0.454 346 I N 0.516 121.110 120.570 0.040 0.000 2.297 346 I HA 0.036 4.206 4.170 0.000 0.000 0.291 346 I C 1.203 177.329 176.117 0.015 0.000 1.033 346 I CA -0.044 61.273 61.300 0.029 0.000 1.253 346 I CB 1.436 39.444 38.000 0.013 0.000 1.396 346 I HN 0.066 nan 8.210 nan 0.000 0.476 347 T N 0.484 115.063 114.554 0.040 0.000 2.990 347 T HA 0.226 4.576 4.350 0.000 0.000 0.249 347 T C 0.361 174.892 174.700 -0.282 0.000 1.039 347 T CA 0.242 62.315 62.100 -0.045 0.000 1.036 347 T CB 0.032 68.951 68.868 0.085 0.000 0.994 347 T HN 0.489 nan 8.240 nan 0.000 0.489 348 H N 0.350 119.407 119.070 -0.023 0.000 2.996 348 H HA 0.671 5.227 4.556 0.000 0.000 0.368 348 H C -1.143 174.163 175.328 -0.037 0.000 1.185 348 H CA -1.001 55.029 56.048 -0.031 0.000 1.160 348 H CB 2.314 32.052 29.762 -0.041 0.000 1.820 348 H HN 0.237 nan 8.280 nan 0.000 0.547 349 V N 0.850 120.807 119.914 0.073 0.000 2.709 349 V HA 0.759 4.879 4.120 0.000 0.000 0.308 349 V C -0.964 175.136 176.094 0.010 0.000 1.062 349 V CA -0.696 61.617 62.300 0.022 0.000 0.901 349 V CB 1.704 33.528 31.823 0.001 0.000 1.003 349 V HN 0.581 nan 8.190 nan 0.000 0.425 350 L N 4.323 125.532 121.223 -0.024 0.000 2.424 350 L HA 0.668 5.008 4.340 0.000 0.000 0.258 350 L C -2.611 174.214 176.870 -0.075 0.000 0.995 350 L CA -1.916 52.896 54.840 -0.046 0.000 0.821 350 L CB 3.567 45.587 42.059 -0.065 0.000 1.383 350 L HN 0.464 nan 8.230 nan 0.000 0.410 351 P HA 0.005 nan 4.420 nan 0.000 0.272 351 P C 0.562 177.786 177.300 -0.127 0.000 1.223 351 P CA -0.218 62.833 63.100 -0.082 0.000 0.784 351 P CB 0.666 32.337 31.700 -0.049 0.000 0.923 352 F N 2.870 122.594 119.950 -0.377 0.000 2.147 352 F HA -0.239 4.288 4.527 0.000 0.000 0.301 352 F C 1.643 177.274 175.800 -0.282 0.000 1.084 352 F CA 1.954 59.660 58.000 -0.490 0.000 1.268 352 F CB -0.749 37.775 39.000 -0.793 0.000 1.009 352 F HN 0.286 nan 8.300 nan 0.000 0.486 353 E N 0.160 120.136 120.200 -0.374 0.000 2.333 353 E HA -0.145 4.205 4.350 0.000 0.000 0.198 353 E C 1.338 177.741 176.600 -0.328 0.000 1.007 353 E CA 1.032 57.191 56.400 -0.401 0.000 0.845 353 E CB -0.260 29.345 29.700 -0.158 0.000 0.766 353 E HN 0.399 nan 8.360 nan 0.000 0.507 354 K N 0.355 120.598 120.400 -0.263 0.000 2.577 354 K HA 0.181 4.501 4.320 0.000 0.000 0.210 354 K C 1.363 177.843 176.600 -0.201 0.000 1.048 354 K CA -0.153 56.023 56.287 -0.185 0.000 1.188 354 K CB 0.118 32.548 32.500 -0.117 0.000 0.910 354 K HN 0.177 nan 8.250 nan 0.000 0.483 355 I N 1.282 121.655 120.570 -0.328 0.000 2.185 355 I HA -0.410 3.760 4.170 0.000 0.000 0.246 355 I C 1.481 177.567 176.117 -0.052 0.000 1.088 355 I CA 1.611 62.729 61.300 -0.303 0.000 1.347 355 I CB 0.100 37.735 38.000 -0.608 0.000 1.041 355 I HN 0.317 nan 8.210 nan 0.000 0.415 356 N N 0.735 119.410 118.700 -0.041 0.000 2.244 356 N HA -0.198 4.542 4.740 0.000 0.000 0.183 356 N C 1.666 177.224 175.510 0.081 0.000 1.016 356 N CA 1.445 54.544 53.050 0.081 0.000 0.866 356 N CB -0.265 38.241 38.487 0.032 0.000 0.980 356 N HN 0.570 nan 8.380 nan 0.000 0.430 357 E N 0.206 120.407 120.200 0.001 0.000 2.110 357 E HA -0.091 4.259 4.350 0.000 0.000 0.193 357 E C 2.012 178.589 176.600 -0.038 0.000 0.988 357 E CA 0.899 57.288 56.400 -0.019 0.000 0.804 357 E CB -0.188 29.485 29.700 -0.044 0.000 0.745 357 E HN 0.376 nan 8.360 nan 0.000 0.458 358 G N 0.448 109.216 108.800 -0.055 0.000 2.422 358 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 358 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 358 G C 1.226 176.023 174.900 -0.171 0.000 1.146 358 G CA 0.395 45.410 45.100 -0.141 0.000 0.769 358 G HN 0.136 nan 8.290 nan 0.000 0.547 359 F N 1.403 121.305 119.950 -0.081 0.000 2.186 359 F HA 0.036 4.563 4.527 0.000 0.000 0.299 359 F C 2.437 178.225 175.800 -0.021 0.000 1.090 359 F CA 1.248 59.241 58.000 -0.012 0.000 1.307 359 F CB -0.036 39.016 39.000 0.086 0.000 1.019 359 F HN 0.050 nan 8.300 nan 0.000 0.489 360 D N 0.319 120.795 120.400 0.126 0.000 2.123 360 D HA -0.165 4.475 4.640 0.000 0.000 0.196 360 D C 2.435 178.721 176.300 -0.023 0.000 0.992 360 D CA 1.193 55.221 54.000 0.046 0.000 0.833 360 D CB -0.573 40.238 40.800 0.018 0.000 0.954 360 D HN 0.236 nan 8.370 nan 0.000 0.455 361 L N 0.075 121.242 121.223 -0.095 0.000 2.046 361 L HA -0.168 4.172 4.340 0.000 0.000 0.208 361 L C 2.419 179.198 176.870 -0.152 0.000 1.077 361 L CA 0.476 55.206 54.840 -0.184 0.000 0.747 361 L CB -0.320 41.512 42.059 -0.379 0.000 0.896 361 L HN 0.070 nan 8.230 nan 0.000 0.432 362 L N -0.073 121.065 121.223 -0.141 0.000 2.017 362 L HA -0.182 4.158 4.340 0.000 0.000 0.208 362 L C 2.715 179.565 176.870 -0.033 0.000 1.073 362 L CA 1.718 56.494 54.840 -0.106 0.000 0.745 362 L CB -0.399 41.563 42.059 -0.163 0.000 0.894 362 L HN 0.072 nan 8.230 nan 0.000 0.432 363 R N -0.692 119.813 120.500 0.007 0.000 2.115 363 R HA -0.085 4.255 4.340 0.000 0.000 0.230 363 R C 2.272 178.583 176.300 0.017 0.000 1.111 363 R CA 1.329 57.451 56.100 0.037 0.000 0.976 363 R CB -0.546 29.795 30.300 0.069 0.000 0.870 363 R HN 0.631 nan 8.270 nan 0.000 0.445 364 S N -0.842 114.857 115.700 -0.003 0.000 2.522 364 S HA 0.078 4.548 4.470 0.000 0.000 0.227 364 S C 1.481 176.075 174.600 -0.010 0.000 0.986 364 S CA 0.529 58.725 58.200 -0.007 0.000 0.929 364 S CB 0.511 63.701 63.200 -0.017 0.000 0.769 364 S HN 0.513 nan 8.310 nan 0.000 0.529 365 G N 0.979 109.770 108.800 -0.014 0.000 2.175 365 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 365 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 365 G C 0.529 175.422 174.900 -0.012 0.000 0.982 365 G CA 0.423 45.517 45.100 -0.010 0.000 0.641 365 G HN 0.555 nan 8.290 nan 0.000 0.527 366 E N 0.441 120.626 120.200 -0.025 0.000 2.170 366 E HA 0.142 4.492 4.350 0.000 0.000 0.191 366 E C 1.543 178.167 176.600 0.040 0.000 0.981 366 E CA 0.984 57.384 56.400 0.001 0.000 0.830 366 E CB 0.043 29.733 29.700 -0.016 0.000 0.775 366 E HN 0.707 nan 8.360 nan 0.000 0.470 367 S N -0.536 115.137 115.700 -0.044 0.000 2.638 367 S HA 0.326 4.796 4.470 0.000 0.000 0.298 367 S C 0.875 175.498 174.600 0.037 0.000 1.111 367 S CA -1.019 57.186 58.200 0.008 0.000 1.027 367 S CB 1.481 64.561 63.200 -0.201 0.000 1.064 367 S HN 0.024 nan 8.310 nan 0.000 0.525 368 I N 0.121 120.741 120.570 0.083 0.000 4.169 368 I HA 0.311 4.482 4.170 0.000 0.000 0.230 368 I C 0.698 176.834 176.117 0.030 0.000 1.009 368 I CA 0.485 61.818 61.300 0.055 0.000 1.554 368 I CB -0.610 37.431 38.000 0.069 0.000 1.437 368 I HN 0.521 nan 8.210 nan 0.000 0.458 369 R N 1.421 121.950 120.500 0.047 0.000 2.343 369 R HA 0.404 4.744 4.340 0.000 0.000 0.320 369 R C -0.887 175.434 176.300 0.034 0.000 0.956 369 R CA -0.297 55.814 56.100 0.019 0.000 0.836 369 R CB 1.200 31.516 30.300 0.027 0.000 1.151 369 R HN 0.203 nan 8.270 nan 0.000 0.450 370 T N 4.367 118.908 114.554 -0.022 0.000 2.771 370 T HA 0.404 4.754 4.350 0.000 0.000 0.291 370 T C 0.509 175.190 174.700 -0.032 0.000 0.954 370 T CA -0.363 61.727 62.100 -0.017 0.000 1.045 370 T CB 0.672 69.479 68.868 -0.102 0.000 0.917 370 T HN 0.189 nan 8.240 nan 0.000 0.484 371 I N 4.466 125.032 120.570 -0.008 0.000 2.336 371 I HA 0.351 4.521 4.170 0.000 0.000 0.292 371 I C 0.106 176.203 176.117 -0.034 0.000 0.991 371 I CA -0.815 60.480 61.300 -0.010 0.000 1.227 371 I CB 1.025 39.026 38.000 0.003 0.000 1.366 371 I HN 0.474 nan 8.210 nan 0.000 0.466 372 L N 6.091 127.282 121.223 -0.053 0.000 2.307 372 L HA 0.457 4.797 4.340 0.000 0.000 0.282 372 L C 0.426 177.193 176.870 -0.172 0.000 1.051 372 L CA -0.451 54.310 54.840 -0.131 0.000 0.804 372 L CB 1.443 43.401 42.059 -0.168 0.000 1.197 372 L HN 0.640 nan 8.230 nan 0.000 0.431 373 T N -0.909 113.534 114.554 -0.186 0.000 2.855 373 T HA 0.634 4.984 4.350 0.000 0.000 0.281 373 T C -0.311 174.245 174.700 -0.240 0.000 1.007 373 T CA -0.616 61.413 62.100 -0.120 0.000 1.009 373 T CB 1.401 70.254 68.868 -0.026 0.000 0.983 373 T HN 0.081 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.942 119.950 -0.013 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574