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 2pcj_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEILRAENIK KVIRGYEILK GISLSVKKGE FVSIIGASGS GKSTLLYILG DATA SEQUENCE LLDAPTEGKV FLEGKEVDYT NEKELSLLRN RKLGFVFQFH YLIPELTALE DATA SEQUENCE NVIVPMLKMG KPKKEAKERG EYLLSELGLG DKLSRKPYEL SGGEQQRVAI DATA SEQUENCE ARALANEPIL LFADEPTGNL DSANTKRVMD IFLKINEGGT SIVMVTHERE DATA SEQUENCE LAELTHRTLE MKDGKVVGEI TRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 E N 0.523 120.720 120.200 -0.005 0.000 2.223 3 E HA 0.505 4.854 4.350 -0.001 0.000 0.282 3 E C 0.098 176.709 176.600 0.017 0.000 1.046 3 E CA -0.110 56.293 56.400 0.005 0.000 0.857 3 E CB 0.922 30.618 29.700 -0.006 0.000 1.055 3 E HN 0.485 nan 8.360 nan 0.000 0.409 4 I N 4.758 125.342 120.570 0.023 0.000 3.526 4 I HA 0.169 4.339 4.170 -0.001 0.000 0.294 4 I C -0.637 175.514 176.117 0.056 0.000 1.229 4 I CA 0.095 61.410 61.300 0.024 0.000 1.408 4 I CB 0.677 38.674 38.000 -0.005 0.000 1.127 4 I HN 0.475 nan 8.210 nan 0.000 0.439 5 L N 0.877 122.145 121.223 0.076 0.000 2.482 5 L HA 0.521 4.860 4.340 -0.001 0.000 0.263 5 L C -0.994 175.965 176.870 0.147 0.000 0.957 5 L CA -0.316 54.602 54.840 0.131 0.000 0.836 5 L CB 1.698 43.839 42.059 0.137 0.000 1.324 5 L HN 0.019 nan 8.230 nan 0.000 0.406 6 R N 3.537 124.167 120.500 0.216 0.000 2.584 6 R HA 0.909 5.248 4.340 -0.001 0.000 0.276 6 R C -1.946 174.545 176.300 0.317 0.000 1.046 6 R CA -0.255 55.980 56.100 0.224 0.000 0.906 6 R CB 1.964 32.361 30.300 0.161 0.000 1.215 6 R HN 0.864 nan 8.270 nan 0.000 0.449 7 A N 3.330 126.292 122.820 0.237 0.000 2.355 7 A HA 0.552 4.872 4.320 -0.001 0.000 0.317 7 A C -1.272 176.429 177.584 0.195 0.000 1.094 7 A CA -0.740 51.427 52.037 0.216 0.000 0.764 7 A CB 1.332 20.427 19.000 0.157 0.000 1.230 7 A HN 0.811 nan 8.150 nan 0.000 0.448 8 E N 1.902 122.222 120.200 0.200 0.000 2.246 8 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 8 E C -0.821 175.842 176.600 0.106 0.000 0.880 8 E CA -1.155 55.341 56.400 0.160 0.000 0.762 8 E CB 0.906 30.736 29.700 0.217 0.000 1.180 8 E HN 0.497 nan 8.360 nan 0.000 0.416 9 N N 2.533 121.277 118.700 0.075 0.000 2.710 9 N HA -0.158 4.582 4.740 -0.001 0.000 0.249 9 N C -0.389 175.140 175.510 0.032 0.000 1.059 9 N CA 0.732 53.811 53.050 0.048 0.000 0.720 9 N CB -0.978 37.536 38.487 0.045 0.000 0.983 9 N HN 0.620 nan 8.380 nan 0.000 0.544 10 I N 0.895 121.486 120.570 0.035 0.000 2.587 10 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 10 I C 0.967 177.084 176.117 -0.000 0.000 1.134 10 I CA 0.824 62.132 61.300 0.013 0.000 1.410 10 I CB 0.171 38.187 38.000 0.026 0.000 1.392 10 I HN -0.028 nan 8.210 nan 0.000 0.545 11 K N 5.048 125.436 120.400 -0.020 0.000 2.426 11 K HA 0.572 4.892 4.320 -0.001 0.000 0.251 11 K C -0.791 175.787 176.600 -0.037 0.000 0.941 11 K CA -1.087 55.187 56.287 -0.023 0.000 0.808 11 K CB 2.755 35.240 32.500 -0.025 0.000 1.265 11 K HN 0.192 nan 8.250 nan 0.000 0.432 12 K N 1.595 121.979 120.400 -0.028 0.000 2.565 12 K HA 0.337 4.656 4.320 -0.001 0.000 0.249 12 K C -1.752 174.840 176.600 -0.013 0.000 0.958 12 K CA -0.555 55.713 56.287 -0.031 0.000 0.806 12 K CB 1.684 34.168 32.500 -0.028 0.000 1.194 12 K HN 0.327 nan 8.250 nan 0.000 0.434 13 V N 5.842 125.746 119.914 -0.016 0.000 2.459 13 V HA 0.588 4.708 4.120 -0.001 0.000 0.295 13 V C -0.292 175.809 176.094 0.013 0.000 1.029 13 V CA -0.724 61.578 62.300 0.003 0.000 0.874 13 V CB 1.509 33.325 31.823 -0.012 0.000 0.985 13 V HN 0.694 nan 8.190 nan 0.000 0.438 14 I N 4.723 125.321 120.570 0.046 0.000 2.439 14 I HA 0.500 4.670 4.170 -0.001 0.000 0.285 14 I C 0.418 176.565 176.117 0.051 0.000 1.021 14 I CA -0.743 60.575 61.300 0.030 0.000 1.091 14 I CB 1.595 39.603 38.000 0.014 0.000 1.242 14 I HN 0.633 nan 8.210 nan 0.000 0.439 15 R N 4.243 124.759 120.500 0.026 0.000 3.333 15 R HA -0.228 4.112 4.340 -0.001 0.000 0.256 15 R C 1.005 177.338 176.300 0.056 0.000 1.010 15 R CA 0.627 56.744 56.100 0.028 0.000 0.680 15 R CB -1.717 28.592 30.300 0.015 0.000 1.102 15 R HN 1.199 nan 8.270 nan 0.000 0.440 16 G N -1.247 107.582 108.800 0.049 0.000 2.184 16 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.264 16 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.264 16 G C -0.158 174.782 174.900 0.067 0.000 0.975 16 G CA 0.580 45.707 45.100 0.045 0.000 0.642 16 G HN 0.516 nan 8.290 nan 0.000 0.536 17 Y N 1.843 122.130 120.300 -0.021 0.000 2.328 17 Y HA 0.539 5.087 4.550 -0.002 0.000 0.337 17 Y C 0.468 176.354 175.900 -0.022 0.000 1.008 17 Y CA -0.813 57.274 58.100 -0.021 0.000 1.129 17 Y CB 0.974 39.421 38.460 -0.022 0.000 1.185 17 Y HN 0.220 nan 8.280 nan 0.000 0.476 18 E N 7.084 127.107 120.200 -0.295 0.000 1.944 18 E HA 0.035 4.385 4.350 -0.001 0.000 0.272 18 E C 0.497 177.097 176.600 -0.000 0.000 1.195 18 E CA -0.073 56.246 56.400 -0.135 0.000 0.926 18 E CB 0.502 30.092 29.700 -0.184 0.000 1.051 18 E HN 0.699 nan 8.360 nan 0.000 0.404 19 I N 2.321 122.958 120.570 0.113 0.000 2.353 19 I HA -0.107 4.062 4.170 -0.001 0.000 0.248 19 I C 0.920 177.074 176.117 0.063 0.000 1.119 19 I CA 1.228 62.608 61.300 0.132 0.000 1.417 19 I CB -0.303 37.742 38.000 0.075 0.000 1.078 19 I HN 0.441 nan 8.210 nan 0.000 0.421 20 L N 0.808 122.046 121.223 0.025 0.000 2.349 20 L HA 0.302 4.641 4.340 -0.001 0.000 0.278 20 L C 0.567 177.434 176.870 -0.005 0.000 0.996 20 L CA -0.331 54.517 54.840 0.014 0.000 0.825 20 L CB 1.919 43.985 42.059 0.012 0.000 1.243 20 L HN -0.062 nan 8.230 nan 0.000 0.412 21 K N 2.114 122.510 120.400 -0.007 0.000 2.437 21 K HA 0.373 4.693 4.320 -0.001 0.000 0.205 21 K C 0.303 176.896 176.600 -0.011 0.000 1.026 21 K CA -0.072 56.201 56.287 -0.022 0.000 1.153 21 K CB 0.805 33.285 32.500 -0.032 0.000 0.863 21 K HN 0.830 nan 8.250 nan 0.000 0.502 22 G N 1.874 110.674 108.800 0.001 0.000 2.673 22 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.566 22 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.566 22 G C -0.852 174.061 174.900 0.022 0.000 1.170 22 G CA -0.995 44.111 45.100 0.010 0.000 1.242 22 G HN 0.130 nan 8.290 nan 0.000 0.568 23 I N 1.343 121.932 120.570 0.031 0.000 2.433 23 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 23 I C 0.147 176.299 176.117 0.058 0.000 1.001 23 I CA -0.794 60.533 61.300 0.044 0.000 1.119 23 I CB 2.321 40.350 38.000 0.049 0.000 1.289 23 I HN 0.328 nan 8.210 nan 0.000 0.438 24 S N 6.975 122.711 115.700 0.060 0.000 2.594 24 S HA 0.833 5.303 4.470 -0.001 0.000 0.296 24 S C -0.886 173.757 174.600 0.071 0.000 1.124 24 S CA -0.601 57.642 58.200 0.072 0.000 1.011 24 S CB 1.833 65.070 63.200 0.061 0.000 1.016 24 S HN 0.458 nan 8.310 nan 0.000 0.485 25 L N -0.120 121.155 121.223 0.087 0.000 2.720 25 L HA 0.954 5.293 4.340 -0.001 0.000 0.261 25 L C -0.784 176.141 176.870 0.091 0.000 1.046 25 L CA -0.571 54.318 54.840 0.082 0.000 0.886 25 L CB 1.421 43.533 42.059 0.087 0.000 1.493 25 L HN 0.429 nan 8.230 nan 0.000 0.407 26 S N -0.322 115.424 115.700 0.077 0.000 2.546 26 S HA 0.909 5.379 4.470 -0.001 0.000 0.274 26 S C -1.246 173.394 174.600 0.068 0.000 1.121 26 S CA -0.666 57.578 58.200 0.073 0.000 0.887 26 S CB 2.291 65.519 63.200 0.046 0.000 1.094 26 S HN 0.606 nan 8.310 nan 0.000 0.474 27 V N 2.427 122.381 119.914 0.066 0.000 2.531 27 V HA 0.460 4.579 4.120 -0.001 0.000 0.301 27 V C -0.001 176.115 176.094 0.037 0.000 1.034 27 V CA -0.853 61.480 62.300 0.055 0.000 0.865 27 V CB 1.693 33.546 31.823 0.051 0.000 0.995 27 V HN 0.804 nan 8.190 nan 0.000 0.424 28 K N 3.418 123.837 120.400 0.031 0.000 2.237 28 K HA 0.338 4.658 4.320 -0.001 0.000 0.270 28 K C 0.084 176.690 176.600 0.010 0.000 1.015 28 K CA -0.580 55.716 56.287 0.015 0.000 0.949 28 K CB 0.637 33.141 32.500 0.005 0.000 0.976 28 K HN 0.572 nan 8.250 nan 0.000 0.472 29 K N 1.554 121.953 120.400 -0.001 0.000 2.472 29 K HA -0.013 4.307 4.320 -0.001 0.000 0.280 29 K C 0.707 177.303 176.600 -0.006 0.000 1.028 29 K CA 1.011 57.293 56.287 -0.008 0.000 1.045 29 K CB 0.303 32.796 32.500 -0.011 0.000 0.902 29 K HN 0.954 nan 8.250 nan 0.000 0.478 30 G N 2.132 110.929 108.800 -0.004 0.000 2.176 30 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 30 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 30 G C 0.063 175.011 174.900 0.080 0.000 0.979 30 G CA 0.189 45.299 45.100 0.016 0.000 0.641 30 G HN 0.648 nan 8.290 nan 0.000 0.530 31 E N -0.209 120.049 120.200 0.096 0.000 2.343 31 E HA 0.541 4.890 4.350 -0.001 0.000 0.269 31 E C -0.821 175.969 176.600 0.317 0.000 1.047 31 E CA -0.965 55.583 56.400 0.246 0.000 0.874 31 E CB 0.288 30.079 29.700 0.152 0.000 1.033 31 E HN 0.097 nan 8.360 nan 0.000 0.409 32 F N 5.624 125.733 119.950 0.264 0.000 2.366 32 F HA 0.332 4.859 4.527 -0.001 0.000 0.366 32 F C -1.351 174.411 175.800 -0.064 0.000 1.096 32 F CA -1.116 56.845 58.000 -0.065 0.000 1.060 32 F CB 0.422 39.224 39.000 -0.329 0.000 1.282 32 F HN 0.130 nan 8.300 nan 0.000 0.450 33 V N 4.794 124.894 119.914 0.311 0.000 2.547 33 V HA 0.592 4.712 4.120 -0.001 0.000 0.299 33 V C -0.220 175.920 176.094 0.077 0.000 1.040 33 V CA -0.643 61.729 62.300 0.119 0.000 0.913 33 V CB 1.888 33.775 31.823 0.107 0.000 0.992 33 V HN 0.771 nan 8.190 nan 0.000 0.449 34 S N 4.334 120.020 115.700 -0.024 0.000 2.503 34 S HA 0.808 5.277 4.470 -0.001 0.000 0.301 34 S C -0.891 173.717 174.600 0.015 0.000 1.087 34 S CA -0.730 57.454 58.200 -0.027 0.000 1.042 34 S CB 1.721 64.845 63.200 -0.128 0.000 1.043 34 S HN 0.488 nan 8.310 nan 0.000 0.489 35 I N 2.797 123.394 120.570 0.045 0.000 2.410 35 I HA 0.465 4.635 4.170 -0.001 0.000 0.286 35 I C -0.728 175.422 176.117 0.056 0.000 1.009 35 I CA -0.628 60.707 61.300 0.059 0.000 1.111 35 I CB 1.457 39.511 38.000 0.091 0.000 1.262 35 I HN 0.656 nan 8.210 nan 0.000 0.443 36 I N 5.259 125.854 120.570 0.043 0.000 2.493 36 I HA 0.880 5.050 4.170 -0.001 0.000 0.298 36 I C -0.088 176.065 176.117 0.059 0.000 0.998 36 I CA 0.000 61.329 61.300 0.048 0.000 1.137 36 I CB 1.838 39.850 38.000 0.021 0.000 1.310 36 I HN 0.703 nan 8.210 nan 0.000 0.445 37 G N 4.359 113.207 108.800 0.080 0.000 2.466 37 G HA2 0.628 4.588 3.960 -0.001 0.000 0.291 37 G HA3 0.628 4.588 3.960 -0.001 0.000 0.291 37 G C -1.847 173.107 174.900 0.091 0.000 1.460 37 G CA 0.008 45.152 45.100 0.073 0.000 0.791 37 G HN 0.898 nan 8.290 nan 0.000 0.505 38 A N -0.252 122.607 122.820 0.066 0.000 3.200 38 A HA 0.906 5.225 4.320 -0.001 0.000 0.208 38 A C 0.959 178.555 177.584 0.020 0.000 1.360 38 A CA 0.439 52.506 52.037 0.049 0.000 0.892 38 A CB 0.477 19.505 19.000 0.046 0.000 1.600 38 A HN 2.004 nan 8.150 nan 0.000 0.501 39 S N -1.314 114.385 115.700 -0.002 0.000 2.549 39 S HA 0.405 4.875 4.470 -0.001 0.000 0.286 39 S C 1.245 175.846 174.600 0.002 0.000 1.314 39 S CA 1.209 59.402 58.200 -0.012 0.000 1.062 39 S CB -0.109 63.076 63.200 -0.025 0.000 0.865 39 S HN 2.470 nan 8.310 nan 0.000 0.498 40 G N 2.911 111.711 108.800 0.001 0.000 2.199 40 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.254 40 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.254 40 G C 1.156 176.078 174.900 0.038 0.000 0.982 40 G CA 1.098 46.211 45.100 0.020 0.000 0.632 40 G HN 1.539 nan 8.290 nan 0.000 0.529 41 S N -0.042 115.678 115.700 0.033 0.000 2.383 41 S HA 0.305 4.774 4.470 -0.001 0.000 0.227 41 S C 2.556 177.182 174.600 0.043 0.000 1.026 41 S CA 1.850 60.075 58.200 0.042 0.000 0.981 41 S CB -0.387 62.840 63.200 0.046 0.000 0.818 41 S HN 2.471 nan 8.310 nan 0.000 0.472 42 G N 2.217 111.038 108.800 0.035 0.000 2.143 42 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.249 42 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.249 42 G C 0.735 175.659 174.900 0.040 0.000 0.981 42 G CA 0.679 45.797 45.100 0.029 0.000 0.665 42 G HN 0.820 nan 8.290 nan 0.000 0.528 43 K N -0.050 120.383 120.400 0.055 0.000 2.103 43 K HA -0.013 4.307 4.320 -0.001 0.000 0.207 43 K C 2.253 178.916 176.600 0.106 0.000 1.048 43 K CA 1.932 58.269 56.287 0.082 0.000 0.930 43 K CB -0.422 32.132 32.500 0.091 0.000 0.716 43 K HN 0.251 nan 8.250 nan 0.000 0.444 44 S N 0.731 116.482 115.700 0.086 0.000 2.387 44 S HA -0.072 4.397 4.470 -0.001 0.000 0.226 44 S C 1.928 176.566 174.600 0.063 0.000 1.026 44 S CA 1.555 59.826 58.200 0.118 0.000 0.972 44 S CB -0.321 62.904 63.200 0.043 0.000 0.814 44 S HN 0.452 nan 8.310 nan 0.000 0.477 45 T N 2.672 117.206 114.554 -0.033 0.000 2.788 45 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 45 T C 1.752 176.484 174.700 0.054 0.000 1.044 45 T CA 1.009 63.076 62.100 -0.056 0.000 1.139 45 T CB -0.372 68.462 68.868 -0.055 0.000 0.867 45 T HN 0.201 nan 8.240 nan 0.000 0.454 46 L N 0.895 122.163 121.223 0.075 0.000 2.056 46 L HA 0.082 4.422 4.340 -0.001 0.000 0.207 46 L C 2.135 179.077 176.870 0.120 0.000 1.078 46 L CA 1.438 56.331 54.840 0.089 0.000 0.749 46 L CB -0.823 41.289 42.059 0.089 0.000 0.901 46 L HN 0.139 nan 8.230 nan 0.000 0.433 47 L N -1.403 119.924 121.223 0.173 0.000 2.042 47 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 47 L C 2.281 179.203 176.870 0.087 0.000 1.076 47 L CA 1.792 56.726 54.840 0.156 0.000 0.749 47 L CB -0.834 41.384 42.059 0.266 0.000 0.893 47 L HN 0.302 nan 8.230 nan 0.000 0.432 48 Y N -0.614 119.678 120.300 -0.013 0.000 2.224 48 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 48 Y C 2.435 178.307 175.900 -0.046 0.000 1.146 48 Y CA 1.495 59.578 58.100 -0.029 0.000 1.182 48 Y CB -0.498 37.953 38.460 -0.014 0.000 0.983 48 Y HN 0.183 nan 8.280 nan 0.000 0.524 49 I N -0.936 119.709 120.570 0.124 0.000 2.286 49 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 49 I C 2.010 178.190 176.117 0.104 0.000 1.104 49 I CA 1.042 62.391 61.300 0.080 0.000 1.397 49 I CB -0.412 37.596 38.000 0.013 0.000 1.072 49 I HN 0.136 nan 8.210 nan 0.000 0.417 50 L N 0.318 121.547 121.223 0.010 0.000 2.201 50 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 50 L C 2.249 178.956 176.870 -0.272 0.000 1.105 50 L CA 1.239 56.067 54.840 -0.020 0.000 0.775 50 L CB -0.816 41.272 42.059 0.048 0.000 0.913 50 L HN 0.314 nan 8.230 nan 0.000 0.440 51 G N -1.171 107.295 108.800 -0.556 0.000 3.141 51 G HA2 0.199 4.159 3.960 -0.001 0.000 0.218 51 G HA3 0.199 4.159 3.960 -0.001 0.000 0.218 51 G C 0.717 175.652 174.900 0.059 0.000 1.170 51 G CA -0.318 44.499 45.100 -0.471 0.000 0.769 51 G HN 0.222 nan 8.290 nan 0.000 0.546 52 L N -1.414 119.849 121.223 0.066 0.000 4.089 52 L HA -0.167 4.172 4.340 -0.001 0.000 0.408 52 L C 1.615 178.530 176.870 0.076 0.000 1.184 52 L CA 0.347 55.261 54.840 0.124 0.000 0.947 52 L CB -1.861 40.220 42.059 0.037 0.000 2.066 52 L HN 0.309 nan 8.230 nan 0.000 0.851 53 L N -1.533 119.691 121.223 0.003 0.000 2.416 53 L HA 0.240 4.579 4.340 -0.001 0.000 0.216 53 L C 0.779 177.681 176.870 0.053 0.000 1.098 53 L CA 0.622 55.419 54.840 -0.071 0.000 0.840 53 L CB 0.247 42.135 42.059 -0.284 0.000 0.981 53 L HN 0.423 nan 8.230 nan 0.000 0.462 54 D N -0.753 119.715 120.400 0.112 0.000 2.661 54 D HA 0.566 5.206 4.640 -0.001 0.000 0.228 54 D C -1.048 175.250 176.300 -0.003 0.000 1.183 54 D CA -0.378 53.666 54.000 0.074 0.000 0.844 54 D CB 1.946 42.796 40.800 0.083 0.000 1.555 54 D HN 0.005 nan 8.370 nan 0.000 0.453 55 A N 2.255 125.003 122.820 -0.121 0.000 2.303 55 A HA 0.755 5.075 4.320 -0.001 0.000 0.317 55 A C -2.407 174.938 177.584 -0.397 0.000 1.149 55 A CA -1.220 50.543 52.037 -0.457 0.000 0.822 55 A CB 0.777 19.614 19.000 -0.271 0.000 1.131 55 A HN 0.496 nan 8.150 nan 0.000 0.493 56 P HA 0.244 nan 4.420 nan 0.000 0.276 56 P C 0.292 177.473 177.300 -0.199 0.000 1.252 56 P CA -0.102 62.824 63.100 -0.290 0.000 0.802 56 P CB 1.054 32.585 31.700 -0.281 0.000 1.035 57 T N -0.633 113.850 114.554 -0.118 0.000 2.937 57 T HA 0.036 4.386 4.350 -0.001 0.000 0.260 57 T C 0.475 175.134 174.700 -0.068 0.000 1.051 57 T CA 1.160 63.212 62.100 -0.081 0.000 1.141 57 T CB -0.026 68.810 68.868 -0.054 0.000 0.879 57 T HN 0.501 nan 8.240 nan 0.000 0.459 58 E N -1.000 119.161 120.200 -0.065 0.000 2.408 58 E HA 0.537 4.886 4.350 -0.001 0.000 0.275 58 E C -0.384 176.192 176.600 -0.040 0.000 0.935 58 E CA -0.660 55.715 56.400 -0.042 0.000 0.775 58 E CB 2.561 32.246 29.700 -0.024 0.000 1.277 58 E HN 0.317 nan 8.360 nan 0.000 0.455 59 G N 1.466 110.256 108.800 -0.016 0.000 2.592 59 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.684 59 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.684 59 G C -1.315 173.585 174.900 -0.001 0.000 1.291 59 G CA -0.877 44.227 45.100 0.006 0.000 0.891 59 G HN 0.350 nan 8.290 nan 0.000 0.544 60 K N -1.174 119.238 120.400 0.020 0.000 2.477 60 K HA 0.745 5.065 4.320 -0.001 0.000 0.255 60 K C -0.943 175.608 176.600 -0.082 0.000 0.952 60 K CA -0.961 55.282 56.287 -0.074 0.000 0.826 60 K CB 3.051 35.441 32.500 -0.183 0.000 1.331 60 K HN 0.538 nan 8.250 nan 0.000 0.437 61 V N 2.369 122.171 119.914 -0.187 0.000 2.656 61 V HA 0.524 4.644 4.120 -0.001 0.000 0.307 61 V C -1.337 174.543 176.094 -0.358 0.000 1.051 61 V CA -0.829 61.431 62.300 -0.067 0.000 0.893 61 V CB 1.198 33.111 31.823 0.151 0.000 0.999 61 V HN 0.566 nan 8.190 nan 0.000 0.426 62 F N 4.607 124.608 119.950 0.085 0.000 2.507 62 F HA 0.697 5.224 4.527 -0.001 0.000 0.325 62 F C -0.407 175.425 175.800 0.054 0.000 1.116 62 F CA -0.717 57.316 58.000 0.054 0.000 0.930 62 F CB 1.888 40.916 39.000 0.047 0.000 1.146 62 F HN 0.290 nan 8.300 nan 0.000 0.447 63 L N 3.616 124.946 121.223 0.178 0.000 2.325 63 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 63 L C 0.175 177.107 176.870 0.102 0.000 1.004 63 L CA -0.281 54.632 54.840 0.122 0.000 0.823 63 L CB 0.943 43.047 42.059 0.075 0.000 1.236 63 L HN 0.759 nan 8.230 nan 0.000 0.415 64 E N 4.047 124.297 120.200 0.082 0.000 2.476 64 E HA -0.263 4.086 4.350 -0.001 0.000 0.251 64 E C 1.015 177.655 176.600 0.068 0.000 1.130 64 E CA 0.691 57.124 56.400 0.055 0.000 0.736 64 E CB -1.386 28.336 29.700 0.036 0.000 1.298 64 E HN 1.274 nan 8.360 nan 0.000 0.400 65 G N -0.069 108.789 108.800 0.097 0.000 2.184 65 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.264 65 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.264 65 G C 0.184 175.185 174.900 0.169 0.000 0.975 65 G CA 0.971 46.122 45.100 0.085 0.000 0.642 65 G HN 0.263 nan 8.290 nan 0.000 0.536 66 K N 0.832 121.346 120.400 0.191 0.000 2.185 66 K HA 0.429 4.748 4.320 -0.001 0.000 0.269 66 K C 0.116 176.840 176.600 0.206 0.000 0.987 66 K CA -0.604 55.795 56.287 0.187 0.000 0.865 66 K CB 1.740 34.292 32.500 0.087 0.000 1.090 66 K HN 0.328 nan 8.250 nan 0.000 0.450 67 E N 2.505 122.821 120.200 0.194 0.000 2.376 67 E HA 0.021 4.371 4.350 -0.001 0.000 0.266 67 E C -0.735 175.760 176.600 -0.174 0.000 1.009 67 E CA -0.356 55.942 56.400 -0.170 0.000 0.902 67 E CB 0.729 30.336 29.700 -0.156 0.000 0.972 67 E HN 0.187 nan 8.360 nan 0.000 0.439 68 V N 4.682 124.429 119.914 -0.278 0.000 2.530 68 V HA 0.005 4.125 4.120 -0.001 0.000 0.282 68 V C 0.191 176.111 176.094 -0.291 0.000 1.048 68 V CA -0.200 61.917 62.300 -0.304 0.000 0.997 68 V CB 1.330 32.867 31.823 -0.477 0.000 0.987 68 V HN 0.667 nan 8.190 nan 0.000 0.477 69 D N 3.549 123.813 120.400 -0.227 0.000 2.456 69 D HA 0.191 4.830 4.640 -0.001 0.000 0.219 69 D C 0.341 176.561 176.300 -0.133 0.000 1.126 69 D CA -0.256 53.675 54.000 -0.116 0.000 0.890 69 D CB 0.587 41.350 40.800 -0.062 0.000 1.025 69 D HN 0.507 nan 8.370 nan 0.000 0.511 70 Y N 1.302 121.579 120.300 -0.037 0.000 2.632 70 Y HA -0.068 4.481 4.550 -0.000 0.000 0.301 70 Y C 2.405 178.294 175.900 -0.018 0.000 1.172 70 Y CA 1.016 59.100 58.100 -0.026 0.000 1.328 70 Y CB 0.174 38.616 38.460 -0.030 0.000 1.016 70 Y HN 0.416 nan 8.280 nan 0.000 0.529 71 T N -3.749 110.864 114.554 0.099 0.000 3.086 71 T HA 0.051 4.401 4.350 -0.001 0.000 0.250 71 T C 0.588 175.305 174.700 0.029 0.000 1.074 71 T CA -0.136 62.000 62.100 0.059 0.000 0.988 71 T CB -0.152 68.742 68.868 0.043 0.000 0.988 71 T HN 0.021 nan 8.240 nan 0.000 0.530 72 N N 1.822 120.529 118.700 0.010 0.000 2.817 72 N HA 0.163 4.903 4.740 -0.001 0.000 0.234 72 N C 0.815 176.320 175.510 -0.007 0.000 1.066 72 N CA -0.248 52.800 53.050 -0.004 0.000 0.926 72 N CB 0.966 39.443 38.487 -0.018 0.000 1.176 72 N HN 0.164 nan 8.380 nan 0.000 0.506 73 E N 1.589 121.791 120.200 0.005 0.000 2.070 73 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 73 E C 1.322 177.921 176.600 -0.002 0.000 1.004 73 E CA 1.020 57.423 56.400 0.005 0.000 0.805 73 E CB 0.195 29.900 29.700 0.009 0.000 0.744 73 E HN 0.528 nan 8.360 nan 0.000 0.451 74 K N 1.078 121.477 120.400 -0.002 0.000 2.032 74 K HA -0.203 4.117 4.320 -0.001 0.000 0.209 74 K C 2.062 178.659 176.600 -0.005 0.000 1.048 74 K CA 1.517 57.803 56.287 -0.001 0.000 0.927 74 K CB -0.159 32.340 32.500 -0.000 0.000 0.712 74 K HN 0.158 nan 8.250 nan 0.000 0.441 75 E N 0.027 120.219 120.200 -0.014 0.000 2.106 75 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 75 E C 2.142 178.724 176.600 -0.030 0.000 0.984 75 E CA 0.545 56.932 56.400 -0.021 0.000 0.806 75 E CB 0.018 29.699 29.700 -0.032 0.000 0.750 75 E HN 0.095 nan 8.360 nan 0.000 0.458 76 L N 0.644 121.843 121.223 -0.040 0.000 2.017 76 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 76 L C 2.382 179.247 176.870 -0.008 0.000 1.073 76 L CA 1.739 56.550 54.840 -0.048 0.000 0.745 76 L CB -0.604 41.427 42.059 -0.046 0.000 0.894 76 L HN 0.052 nan 8.230 nan 0.000 0.432 77 S N -0.828 114.873 115.700 0.001 0.000 2.368 77 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 77 S C 1.836 176.451 174.600 0.026 0.000 1.030 77 S CA 1.243 59.453 58.200 0.016 0.000 0.999 77 S CB -0.454 62.752 63.200 0.011 0.000 0.844 77 S HN 0.317 nan 8.310 nan 0.000 0.459 78 L N 1.739 122.971 121.223 0.015 0.000 2.017 78 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 78 L C 2.032 178.917 176.870 0.025 0.000 1.073 78 L CA 1.534 56.385 54.840 0.017 0.000 0.745 78 L CB -0.565 41.498 42.059 0.007 0.000 0.894 78 L HN 0.281 nan 8.230 nan 0.000 0.432 79 L N -1.159 120.076 121.223 0.019 0.000 2.017 79 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 79 L C 2.788 179.697 176.870 0.065 0.000 1.073 79 L CA 1.336 56.192 54.840 0.026 0.000 0.745 79 L CB -0.526 41.535 42.059 0.004 0.000 0.894 79 L HN 0.227 nan 8.230 nan 0.000 0.432 80 R N -0.018 120.542 120.500 0.099 0.000 2.080 80 R HA -0.152 4.188 4.340 -0.001 0.000 0.236 80 R C 2.106 178.511 176.300 0.176 0.000 1.137 80 R CA 1.657 57.879 56.100 0.202 0.000 0.943 80 R CB -0.522 29.916 30.300 0.230 0.000 0.846 80 R HN 0.479 nan 8.270 nan 0.000 0.431 81 N N 0.567 119.337 118.700 0.116 0.000 2.188 81 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 81 N C 1.746 177.291 175.510 0.060 0.000 1.018 81 N CA 1.271 54.375 53.050 0.090 0.000 0.858 81 N CB -0.159 38.366 38.487 0.063 0.000 0.989 81 N HN 0.280 nan 8.380 nan 0.000 0.426 82 R N 0.204 120.730 120.500 0.043 0.000 2.140 82 R HA 0.188 4.527 4.340 -0.001 0.000 0.213 82 R C 1.470 177.777 176.300 0.011 0.000 1.059 82 R CA 0.602 56.716 56.100 0.024 0.000 1.000 82 R CB 0.294 30.604 30.300 0.017 0.000 0.910 82 R HN 0.037 nan 8.270 nan 0.000 0.455 83 K N -0.081 120.327 120.400 0.014 0.000 2.370 83 K HA 0.260 4.580 4.320 -0.001 0.000 0.194 83 K C 0.490 177.065 176.600 -0.041 0.000 1.070 83 K CA 0.359 56.642 56.287 -0.008 0.000 0.998 83 K CB 0.848 33.350 32.500 0.004 0.000 0.911 83 K HN 0.068 nan 8.250 nan 0.000 0.533 84 L N -0.340 120.860 121.223 -0.038 0.000 2.303 84 L HA 0.627 4.966 4.340 -0.001 0.000 0.266 84 L C 0.215 176.935 176.870 -0.250 0.000 1.011 84 L CA -1.176 53.562 54.840 -0.170 0.000 0.818 84 L CB 2.004 43.973 42.059 -0.151 0.000 1.326 84 L HN -0.079 nan 8.230 nan 0.000 0.435 85 G N 0.325 108.844 108.800 -0.468 0.000 2.620 85 G HA2 0.751 4.711 3.960 -0.001 0.000 0.301 85 G HA3 0.751 4.711 3.960 -0.001 0.000 0.301 85 G C -1.749 172.794 174.900 -0.595 0.000 1.347 85 G CA -0.276 44.624 45.100 -0.334 0.000 0.971 85 G HN 0.250 nan 8.290 nan 0.000 0.488 86 F N 0.474 120.398 119.950 -0.044 0.000 2.556 86 F HA 0.602 5.129 4.527 -0.001 0.000 0.314 86 F C -0.189 175.440 175.800 -0.286 0.000 1.106 86 F CA -0.949 56.916 58.000 -0.225 0.000 0.911 86 F CB 2.985 41.782 39.000 -0.339 0.000 1.190 86 F HN 0.279 nan 8.300 nan 0.000 0.448 87 V N 4.140 123.932 119.914 -0.203 0.000 2.482 87 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 87 V C -0.682 175.308 176.094 -0.174 0.000 1.026 87 V CA -0.829 61.435 62.300 -0.060 0.000 0.856 87 V CB 1.161 33.087 31.823 0.172 0.000 1.001 87 V HN 0.529 nan 8.190 nan 0.000 0.424 88 F N 1.392 121.516 119.950 0.290 0.000 2.461 88 F HA 0.413 4.939 4.527 -0.001 0.000 0.337 88 F C 1.662 177.627 175.800 0.275 0.000 1.079 88 F CA -0.531 57.653 58.000 0.307 0.000 1.032 88 F CB 0.967 40.217 39.000 0.416 0.000 1.327 88 F HN 0.443 nan 8.300 nan 0.000 0.491 89 Q N -0.053 120.043 119.800 0.492 0.000 2.119 89 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 89 Q C 0.080 176.268 176.000 0.312 0.000 0.972 89 Q CA 1.136 57.139 55.803 0.333 0.000 0.847 89 Q CB 0.028 28.930 28.738 0.274 0.000 0.903 89 Q HN 0.455 nan 8.270 nan 0.000 0.433 90 F N 0.553 120.579 119.950 0.126 0.000 2.379 90 F HA 0.135 4.662 4.527 -0.000 0.000 0.332 90 F C 1.314 177.082 175.800 -0.055 0.000 1.096 90 F CA -0.826 57.075 58.000 -0.166 0.000 1.105 90 F CB 0.846 39.507 39.000 -0.565 0.000 1.189 90 F HN 0.122 nan 8.300 nan 0.000 0.515 91 H N 3.186 121.758 119.070 -0.830 0.000 2.462 91 H HA -0.128 4.428 4.556 -0.000 0.000 0.292 91 H C 0.187 175.326 175.328 -0.315 0.000 1.049 91 H CA 1.176 56.940 56.048 -0.474 0.000 1.334 91 H CB -0.607 28.892 29.762 -0.439 0.000 1.404 91 H HN 0.732 nan 8.280 nan 0.000 0.544 92 Y N 0.303 120.134 120.300 -0.781 0.000 3.491 92 Y HA -0.186 4.363 4.550 -0.001 0.000 0.215 92 Y C 0.148 176.104 175.900 0.094 0.000 1.219 92 Y CA 0.214 58.248 58.100 -0.110 0.000 1.485 92 Y CB -2.239 36.283 38.460 0.104 0.000 1.450 92 Y HN 0.221 nan 8.280 nan 0.000 0.603 93 L N 0.662 122.085 121.223 0.334 0.000 2.418 93 L HA 0.323 4.663 4.340 -0.001 0.000 0.265 93 L C 0.885 177.863 176.870 0.179 0.000 1.143 93 L CA -0.707 54.246 54.840 0.189 0.000 0.809 93 L CB 0.688 42.746 42.059 -0.001 0.000 1.124 93 L HN 0.078 nan 8.230 nan 0.000 0.456 94 I N 3.937 124.582 120.570 0.125 0.000 2.322 94 I HA 0.103 4.272 4.170 -0.001 0.000 0.292 94 I C -1.088 175.090 176.117 0.101 0.000 1.060 94 I CA -1.528 59.843 61.300 0.118 0.000 1.309 94 I CB 1.073 39.128 38.000 0.092 0.000 1.415 94 I HN 0.478 nan 8.210 nan 0.000 0.492 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 0.793 178.160 177.300 0.112 0.000 1.148 95 P CA 1.496 64.670 63.100 0.123 0.000 0.828 95 P CB 0.328 32.105 31.700 0.129 0.000 0.783 96 E N -0.685 119.567 120.200 0.086 0.000 2.427 96 E HA 0.085 4.435 4.350 -0.001 0.000 0.196 96 E C 0.835 177.476 176.600 0.068 0.000 1.028 96 E CA 0.263 56.706 56.400 0.073 0.000 0.864 96 E CB -0.397 29.335 29.700 0.054 0.000 0.813 96 E HN 0.337 nan 8.360 nan 0.000 0.514 97 L N 0.883 122.144 121.223 0.063 0.000 2.334 97 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 97 L C 0.727 177.618 176.870 0.035 0.000 1.036 97 L CA -0.927 53.941 54.840 0.047 0.000 0.807 97 L CB 1.420 43.504 42.059 0.042 0.000 1.231 97 L HN 0.019 nan 8.230 nan 0.000 0.438 98 T N -1.310 113.258 114.554 0.022 0.000 2.754 98 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 98 T C 1.210 175.902 174.700 -0.013 0.000 0.997 98 T CA -0.029 62.071 62.100 -0.000 0.000 0.982 98 T CB 1.242 70.109 68.868 -0.003 0.000 1.027 98 T HN 0.650 nan 8.240 nan 0.000 0.529 99 A N 0.468 123.267 122.820 -0.035 0.000 1.883 99 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 99 A C 2.211 179.782 177.584 -0.023 0.000 1.186 99 A CA 1.756 53.768 52.037 -0.042 0.000 0.624 99 A CB -1.156 17.808 19.000 -0.060 0.000 0.822 99 A HN 0.832 nan 8.150 nan 0.000 0.444 100 L N 0.178 121.390 121.223 -0.018 0.000 2.046 100 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 100 L C 2.215 179.087 176.870 0.004 0.000 1.077 100 L CA 2.491 57.327 54.840 -0.007 0.000 0.747 100 L CB -0.725 41.331 42.059 -0.004 0.000 0.896 100 L HN 0.546 nan 8.230 nan 0.000 0.432 101 E N -0.702 119.503 120.200 0.007 0.000 2.077 101 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 101 E C 1.963 178.576 176.600 0.021 0.000 0.989 101 E CA 1.131 57.540 56.400 0.016 0.000 0.800 101 E CB -0.265 29.446 29.700 0.019 0.000 0.746 101 E HN 0.549 nan 8.360 nan 0.000 0.452 102 N N 0.566 119.277 118.700 0.018 0.000 2.120 102 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 102 N C 1.921 177.448 175.510 0.029 0.000 1.024 102 N CA 0.983 54.050 53.050 0.027 0.000 0.852 102 N CB 0.005 38.502 38.487 0.017 0.000 1.003 102 N HN 0.023 nan 8.380 nan 0.000 0.424 103 V N 2.435 122.360 119.914 0.017 0.000 2.548 103 V HA -0.139 3.980 4.120 -0.001 0.000 0.249 103 V C 2.159 178.269 176.094 0.025 0.000 1.055 103 V CA 1.068 63.379 62.300 0.018 0.000 1.065 103 V CB -0.451 31.375 31.823 0.005 0.000 0.681 103 V HN 0.380 nan 8.190 nan 0.000 0.462 104 I N -2.761 117.824 120.570 0.024 0.000 3.428 104 I HA 0.015 4.185 4.170 -0.001 0.000 0.286 104 I C 2.093 178.227 176.117 0.029 0.000 1.287 104 I CA 0.509 61.825 61.300 0.025 0.000 1.396 104 I CB -0.438 37.575 38.000 0.021 0.000 1.062 104 I HN 0.022 nan 8.210 nan 0.000 0.471 105 V N 3.318 123.252 119.914 0.034 0.000 2.250 105 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 105 V C 0.265 176.383 176.094 0.039 0.000 1.060 105 V CA 2.818 65.141 62.300 0.038 0.000 1.030 105 V CB -2.096 29.755 31.823 0.046 0.000 0.643 105 V HN 0.450 nan 8.190 nan 0.000 0.445 106 P HA -0.158 nan 4.420 nan 0.000 0.220 106 P C 1.766 179.088 177.300 0.036 0.000 1.148 106 P CA 1.652 64.780 63.100 0.047 0.000 0.803 106 P CB -0.054 31.682 31.700 0.059 0.000 0.782 107 M N -0.867 118.752 119.600 0.031 0.000 2.123 107 M HA -0.055 4.425 4.480 -0.001 0.000 0.263 107 M C 2.389 178.702 176.300 0.021 0.000 1.069 107 M CA 1.602 56.917 55.300 0.024 0.000 1.133 107 M CB -0.796 31.818 32.600 0.022 0.000 1.356 107 M HN -0.151 nan 8.290 nan 0.000 0.415 108 L N -0.112 121.124 121.223 0.022 0.000 2.131 108 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 108 L C 2.485 179.367 176.870 0.020 0.000 1.092 108 L CA 0.919 55.770 54.840 0.020 0.000 0.759 108 L CB -0.814 41.258 42.059 0.020 0.000 0.903 108 L HN 0.265 nan 8.230 nan 0.000 0.435 109 K N -0.043 120.372 120.400 0.024 0.000 2.209 109 K HA -0.157 4.163 4.320 -0.001 0.000 0.204 109 K C 1.933 178.545 176.600 0.021 0.000 1.048 109 K CA 1.291 57.593 56.287 0.024 0.000 0.940 109 K CB -0.145 32.373 32.500 0.030 0.000 0.729 109 K HN 0.351 nan 8.250 nan 0.000 0.451 110 M N -0.589 119.023 119.600 0.021 0.000 2.556 110 M HA -0.004 4.476 4.480 -0.001 0.000 0.245 110 M C 0.458 176.766 176.300 0.013 0.000 1.128 110 M CA 0.967 56.277 55.300 0.017 0.000 1.069 110 M CB 0.398 33.008 32.600 0.018 0.000 1.469 110 M HN 0.342 nan 8.290 nan 0.000 0.494 111 G N 1.581 110.388 108.800 0.013 0.000 2.159 111 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.227 111 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.227 111 G C 0.082 174.987 174.900 0.008 0.000 0.986 111 G CA 0.166 45.272 45.100 0.010 0.000 0.651 111 G HN 0.492 nan 8.290 nan 0.000 0.523 112 K N 1.276 121.682 120.400 0.009 0.000 2.401 112 K HA 0.416 4.736 4.320 -0.001 0.000 0.278 112 K C -2.051 174.553 176.600 0.007 0.000 1.018 112 K CA -1.357 54.934 56.287 0.007 0.000 0.981 112 K CB 0.540 33.045 32.500 0.008 0.000 0.933 112 K HN 0.039 nan 8.250 nan 0.000 0.477 113 P HA -0.001 nan 4.420 nan 0.000 0.268 113 P C -0.249 177.055 177.300 0.006 0.000 1.204 113 P CA 0.011 63.114 63.100 0.005 0.000 0.768 113 P CB 0.679 32.380 31.700 0.002 0.000 0.842 114 K N 2.509 122.914 120.400 0.008 0.000 2.074 114 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 114 K C 1.835 178.439 176.600 0.008 0.000 1.048 114 K CA 1.634 57.926 56.287 0.009 0.000 0.926 114 K CB -0.113 32.392 32.500 0.009 0.000 0.713 114 K HN 0.437 nan 8.250 nan 0.000 0.444 115 K N 1.326 121.730 120.400 0.006 0.000 2.009 115 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 115 K C 1.786 178.389 176.600 0.004 0.000 1.049 115 K CA 1.850 58.140 56.287 0.005 0.000 0.929 115 K CB 0.084 32.586 32.500 0.002 0.000 0.714 115 K HN -0.030 nan 8.250 nan 0.000 0.440 116 E N 0.395 120.596 120.200 0.002 0.000 2.106 116 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 116 E C 1.758 178.361 176.600 0.005 0.000 0.984 116 E CA 1.250 57.649 56.400 -0.001 0.000 0.806 116 E CB -0.271 29.426 29.700 -0.005 0.000 0.750 116 E HN 0.453 nan 8.360 nan 0.000 0.458 117 A N 1.123 123.948 122.820 0.009 0.000 1.877 117 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 117 A C 1.929 179.525 177.584 0.020 0.000 1.186 117 A CA 1.663 53.709 52.037 0.014 0.000 0.620 117 A CB -0.341 18.668 19.000 0.015 0.000 0.822 117 A HN 0.109 nan 8.150 nan 0.000 0.443 118 K N -0.586 119.824 120.400 0.017 0.000 2.147 118 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 118 K C 2.085 178.701 176.600 0.026 0.000 1.049 118 K CA 1.405 57.703 56.287 0.019 0.000 0.936 118 K CB -0.107 32.401 32.500 0.014 0.000 0.722 118 K HN 0.705 nan 8.250 nan 0.000 0.446 119 E N 1.185 121.399 120.200 0.023 0.000 2.051 119 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 119 E C 2.182 178.816 176.600 0.056 0.000 0.991 119 E CA 1.097 57.514 56.400 0.028 0.000 0.799 119 E CB 0.100 29.805 29.700 0.007 0.000 0.748 119 E HN 0.154 nan 8.360 nan 0.000 0.449 120 R N -0.362 120.167 120.500 0.048 0.000 2.092 120 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 120 R C 2.347 178.718 176.300 0.117 0.000 1.119 120 R CA 1.419 57.570 56.100 0.086 0.000 0.970 120 R CB -0.456 29.874 30.300 0.049 0.000 0.864 120 R HN 0.242 nan 8.270 nan 0.000 0.440 121 G N 0.448 109.287 108.800 0.065 0.000 2.418 121 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 121 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 121 G C 1.088 176.010 174.900 0.036 0.000 1.158 121 G CA 0.833 45.958 45.100 0.043 0.000 0.771 121 G HN 0.423 nan 8.290 nan 0.000 0.545 122 E N -0.794 119.435 120.200 0.048 0.000 2.106 122 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 122 E C 2.031 178.661 176.600 0.050 0.000 0.984 122 E CA 0.913 57.334 56.400 0.036 0.000 0.806 122 E CB -0.260 29.464 29.700 0.041 0.000 0.750 122 E HN 0.565 nan 8.360 nan 0.000 0.458 123 Y N 1.337 121.624 120.300 -0.022 0.000 2.114 123 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 123 Y C 1.821 177.703 175.900 -0.030 0.000 1.143 123 Y CA 1.451 59.537 58.100 -0.024 0.000 1.135 123 Y CB -0.287 38.160 38.460 -0.022 0.000 0.980 123 Y HN -0.056 nan 8.280 nan 0.000 0.499 124 L N -0.460 120.693 121.223 -0.117 0.000 2.012 124 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 124 L C 2.556 179.304 176.870 -0.204 0.000 1.073 124 L CA 1.568 56.285 54.840 -0.204 0.000 0.748 124 L CB -0.781 41.251 42.059 -0.045 0.000 0.891 124 L HN 0.292 nan 8.230 nan 0.000 0.431 125 L N -1.043 120.106 121.223 -0.122 0.000 2.083 125 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 125 L C 2.717 179.508 176.870 -0.132 0.000 1.083 125 L CA 1.036 55.811 54.840 -0.110 0.000 0.752 125 L CB -0.429 41.588 42.059 -0.070 0.000 0.899 125 L HN 0.205 nan 8.230 nan 0.000 0.433 126 S N -0.666 114.948 115.700 -0.144 0.000 2.368 126 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 126 S C 1.827 176.315 174.600 -0.188 0.000 1.030 126 S CA 0.998 59.116 58.200 -0.137 0.000 0.999 126 S CB -0.159 62.978 63.200 -0.105 0.000 0.844 126 S HN 0.383 nan 8.310 nan 0.000 0.459 127 E N 1.011 121.025 120.200 -0.309 0.000 2.265 127 E HA 0.007 4.357 4.350 -0.001 0.000 0.196 127 E C 1.202 177.676 176.600 -0.209 0.000 0.996 127 E CA 0.609 56.823 56.400 -0.311 0.000 0.832 127 E CB -0.146 29.256 29.700 -0.496 0.000 0.756 127 E HN 0.486 nan 8.360 nan 0.000 0.491 128 L N -0.251 120.859 121.223 -0.188 0.000 2.791 128 L HA 0.237 4.577 4.340 -0.001 0.000 0.239 128 L C 0.956 177.754 176.870 -0.120 0.000 1.203 128 L CA 0.131 54.879 54.840 -0.153 0.000 1.002 128 L CB -0.036 41.930 42.059 -0.154 0.000 1.295 128 L HN 0.099 nan 8.230 nan 0.000 0.504 129 G N 0.924 109.658 108.800 -0.110 0.000 2.176 129 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.252 129 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.252 129 G C 0.358 175.211 174.900 -0.078 0.000 1.024 129 G CA 0.223 45.272 45.100 -0.085 0.000 0.755 129 G HN 0.407 nan 8.290 nan 0.000 0.507 130 L N -0.227 120.946 121.223 -0.084 0.000 3.267 130 L HA 0.338 4.678 4.340 -0.001 0.000 0.289 130 L C 2.283 179.113 176.870 -0.066 0.000 1.260 130 L CA 0.297 55.092 54.840 -0.074 0.000 1.034 130 L CB 0.374 42.386 42.059 -0.080 0.000 1.413 130 L HN 0.219 nan 8.230 nan 0.000 0.594 131 G N 0.425 109.186 108.800 -0.064 0.000 2.498 131 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 131 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 131 G C 0.945 175.821 174.900 -0.039 0.000 1.119 131 G CA 1.075 46.145 45.100 -0.051 0.000 0.766 131 G HN 0.566 nan 8.290 nan 0.000 0.552 132 D N -0.639 119.736 120.400 -0.042 0.000 2.363 132 D HA 0.081 4.720 4.640 -0.001 0.000 0.214 132 D C 1.056 177.330 176.300 -0.042 0.000 1.093 132 D CA -0.036 53.942 54.000 -0.037 0.000 0.837 132 D CB 0.073 40.853 40.800 -0.034 0.000 0.948 132 D HN 0.232 nan 8.370 nan 0.000 0.507 133 K N 0.361 120.731 120.400 -0.050 0.000 2.676 133 K HA 0.168 4.487 4.320 -0.001 0.000 0.205 133 K C 0.717 177.283 176.600 -0.057 0.000 1.084 133 K CA -0.383 55.869 56.287 -0.059 0.000 1.057 133 K CB 0.845 33.302 32.500 -0.072 0.000 0.791 133 K HN -0.127 nan 8.250 nan 0.000 0.484 134 L N 1.112 122.309 121.223 -0.043 0.000 2.079 134 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 134 L C 2.085 178.936 176.870 -0.032 0.000 1.081 134 L CA 1.948 56.767 54.840 -0.035 0.000 0.752 134 L CB -0.679 41.367 42.059 -0.023 0.000 0.896 134 L HN 0.222 nan 8.230 nan 0.000 0.433 135 S N -1.703 113.977 115.700 -0.032 0.000 2.597 135 S HA 0.169 4.638 4.470 -0.001 0.000 0.224 135 S C 0.741 175.315 174.600 -0.043 0.000 0.955 135 S CA -0.571 57.613 58.200 -0.027 0.000 0.933 135 S CB -0.060 63.130 63.200 -0.016 0.000 0.788 135 S HN 0.087 nan 8.310 nan 0.000 0.488 136 R N 2.257 122.715 120.500 -0.070 0.000 2.357 136 R HA 0.459 4.799 4.340 -0.001 0.000 0.296 136 R C -0.028 176.196 176.300 -0.125 0.000 1.052 136 R CA -0.147 55.881 56.100 -0.120 0.000 0.988 136 R CB 0.659 30.873 30.300 -0.143 0.000 1.025 136 R HN 0.402 nan 8.270 nan 0.000 0.469 137 K N 2.900 123.195 120.400 -0.174 0.000 2.090 137 K HA 0.213 4.532 4.320 -0.001 0.000 0.250 137 K C -1.546 174.952 176.600 -0.171 0.000 1.004 137 K CA -1.799 54.432 56.287 -0.094 0.000 0.919 137 K CB 0.590 33.151 32.500 0.101 0.000 1.045 137 K HN 0.109 nan 8.250 nan 0.000 0.471 138 P HA -0.233 nan 4.420 nan 0.000 0.216 138 P C 0.920 178.177 177.300 -0.072 0.000 1.154 138 P CA 1.511 64.544 63.100 -0.112 0.000 0.865 138 P CB -0.099 31.551 31.700 -0.083 0.000 0.789 139 Y N -0.337 119.946 120.300 -0.029 0.000 2.483 139 Y HA -0.029 4.521 4.550 -0.001 0.000 0.291 139 Y C 1.472 177.364 175.900 -0.013 0.000 1.143 139 Y CA 0.861 58.957 58.100 -0.006 0.000 1.289 139 Y CB -1.488 36.978 38.460 0.010 0.000 0.983 139 Y HN 0.050 nan 8.280 nan 0.000 0.556 140 E N 0.784 120.575 120.200 -0.681 0.000 2.474 140 E HA 0.200 4.550 4.350 -0.001 0.000 0.194 140 E C -0.067 176.386 176.600 -0.245 0.000 1.041 140 E CA -0.059 56.025 56.400 -0.526 0.000 0.874 140 E CB 0.222 29.546 29.700 -0.628 0.000 0.914 140 E HN 0.426 nan 8.360 nan 0.000 0.498 141 L N 1.011 122.117 121.223 -0.195 0.000 2.334 141 L HA 0.280 4.619 4.340 -0.001 0.000 0.272 141 L C 0.618 177.437 176.870 -0.085 0.000 1.020 141 L CA -0.929 53.831 54.840 -0.134 0.000 0.812 141 L CB 1.574 43.543 42.059 -0.151 0.000 1.264 141 L HN -0.030 nan 8.230 nan 0.000 0.439 142 S N 0.300 115.964 115.700 -0.061 0.000 2.624 142 S HA 0.211 4.681 4.470 -0.001 0.000 0.263 142 S C 1.191 175.778 174.600 -0.021 0.000 1.287 142 S CA -0.142 58.042 58.200 -0.027 0.000 0.990 142 S CB 1.284 64.473 63.200 -0.019 0.000 0.950 142 S HN 0.790 nan 8.310 nan 0.000 0.561 143 G N 0.450 109.260 108.800 0.018 0.000 2.440 143 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.218 143 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.218 143 G C 1.333 176.249 174.900 0.027 0.000 1.154 143 G CA 0.607 45.736 45.100 0.048 0.000 0.767 143 G HN 0.990 nan 8.290 nan 0.000 0.552 144 G N 0.561 109.368 108.800 0.013 0.000 2.418 144 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.217 144 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.217 144 G C 1.629 176.513 174.900 -0.027 0.000 1.158 144 G CA 1.039 46.140 45.100 0.002 0.000 0.771 144 G HN 0.533 nan 8.290 nan 0.000 0.545 145 E N 0.134 120.307 120.200 -0.045 0.000 2.106 145 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 145 E C 2.630 179.174 176.600 -0.092 0.000 0.984 145 E CA 0.775 57.133 56.400 -0.070 0.000 0.806 145 E CB -0.118 29.536 29.700 -0.077 0.000 0.750 145 E HN 0.512 nan 8.360 nan 0.000 0.458 146 Q N 0.375 120.108 119.800 -0.112 0.000 2.084 146 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 146 Q C 2.277 178.213 176.000 -0.107 0.000 0.978 146 Q CA 0.984 56.670 55.803 -0.195 0.000 0.844 146 Q CB 0.037 28.572 28.738 -0.339 0.000 0.898 146 Q HN 0.178 nan 8.270 nan 0.000 0.426 147 Q N 0.317 120.099 119.800 -0.030 0.000 2.167 147 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 147 Q C 1.928 177.911 176.000 -0.029 0.000 0.970 147 Q CA 1.179 56.991 55.803 0.015 0.000 0.855 147 Q CB 0.027 28.795 28.738 0.051 0.000 0.911 147 Q HN 0.356 nan 8.270 nan 0.000 0.438 148 R N -0.405 120.057 120.500 -0.064 0.000 2.115 148 R HA -0.045 4.294 4.340 -0.001 0.000 0.230 148 R C 2.279 178.528 176.300 -0.086 0.000 1.111 148 R CA 0.906 56.948 56.100 -0.096 0.000 0.976 148 R CB -0.167 30.073 30.300 -0.101 0.000 0.870 148 R HN 0.078 nan 8.270 nan 0.000 0.445 149 V N 1.056 120.924 119.914 -0.076 0.000 2.358 149 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 149 V C 2.479 178.554 176.094 -0.032 0.000 1.047 149 V CA 1.878 64.140 62.300 -0.065 0.000 1.035 149 V CB -0.616 31.158 31.823 -0.082 0.000 0.658 149 V HN 0.347 nan 8.190 nan 0.000 0.452 150 A N -0.149 122.665 122.820 -0.009 0.000 1.972 150 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 150 A C 2.166 179.769 177.584 0.032 0.000 1.169 150 A CA 1.741 53.806 52.037 0.047 0.000 0.635 150 A CB -0.502 18.559 19.000 0.102 0.000 0.810 150 A HN 0.525 nan 8.150 nan 0.000 0.446 151 I N -0.497 120.062 120.570 -0.020 0.000 2.353 151 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 151 I C 2.941 179.021 176.117 -0.062 0.000 1.119 151 I CA 0.872 62.134 61.300 -0.062 0.000 1.417 151 I CB -0.307 37.578 38.000 -0.191 0.000 1.078 151 I HN 0.346 nan 8.210 nan 0.000 0.421 152 A N 0.878 123.659 122.820 -0.064 0.000 1.902 152 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 152 A C 2.445 180.018 177.584 -0.018 0.000 1.181 152 A CA 1.769 53.773 52.037 -0.055 0.000 0.623 152 A CB -0.652 18.312 19.000 -0.060 0.000 0.818 152 A HN 0.349 nan 8.150 nan 0.000 0.443 153 R N -0.386 120.116 120.500 0.003 0.000 2.096 153 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 153 R C 2.228 178.551 176.300 0.038 0.000 1.127 153 R CA 1.366 57.484 56.100 0.030 0.000 0.968 153 R CB -0.390 29.943 30.300 0.054 0.000 0.861 153 R HN 0.436 nan 8.270 nan 0.000 0.440 154 A N 0.769 123.609 122.820 0.033 0.000 1.972 154 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 154 A C 1.977 179.555 177.584 -0.011 0.000 1.169 154 A CA 1.059 53.110 52.037 0.023 0.000 0.635 154 A CB -0.275 18.734 19.000 0.015 0.000 0.810 154 A HN 0.360 nan 8.150 nan 0.000 0.446 155 L N -1.069 120.144 121.223 -0.016 0.000 2.592 155 L HA 0.100 4.439 4.340 -0.001 0.000 0.227 155 L C 2.706 179.577 176.870 0.002 0.000 1.127 155 L CA 0.314 55.142 54.840 -0.020 0.000 0.884 155 L CB -0.426 41.616 42.059 -0.028 0.000 1.065 155 L HN 0.391 nan 8.230 nan 0.000 0.457 156 A N 1.204 124.031 122.820 0.012 0.000 1.896 156 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 156 A C 1.645 179.241 177.584 0.021 0.000 1.206 156 A CA 2.182 54.232 52.037 0.023 0.000 0.647 156 A CB -0.466 18.552 19.000 0.030 0.000 0.828 156 A HN 0.493 nan 8.150 nan 0.000 0.455 157 N N -0.225 118.484 118.700 0.014 0.000 2.320 157 N HA 0.143 4.883 4.740 -0.001 0.000 0.237 157 N C -0.343 175.166 175.510 -0.002 0.000 1.129 157 N CA 0.424 53.479 53.050 0.009 0.000 0.854 157 N CB 0.137 38.632 38.487 0.013 0.000 1.083 157 N HN 0.649 nan 8.380 nan 0.000 0.504 158 E N 0.930 121.127 120.200 -0.004 0.000 2.273 158 E HA -0.148 4.201 4.350 -0.001 0.000 0.177 158 E C -2.243 174.339 176.600 -0.031 0.000 1.511 158 E CA -0.260 56.131 56.400 -0.014 0.000 0.675 158 E CB -0.270 29.424 29.700 -0.010 0.000 1.094 158 E HN 0.274 nan 8.360 nan 0.000 0.348 159 P HA -0.015 nan 4.420 nan 0.000 0.272 159 P C 1.023 178.271 177.300 -0.087 0.000 1.223 159 P CA 0.187 63.242 63.100 -0.074 0.000 0.784 159 P CB 0.512 32.145 31.700 -0.112 0.000 0.923 160 I N -1.327 119.190 120.570 -0.089 0.000 3.226 160 I HA 0.235 4.405 4.170 -0.001 0.000 0.277 160 I C 0.363 176.395 176.117 -0.143 0.000 1.243 160 I CA 0.543 61.789 61.300 -0.089 0.000 1.459 160 I CB 0.008 37.972 38.000 -0.060 0.000 1.093 160 I HN 0.056 nan 8.210 nan 0.000 0.453 161 L N 1.825 122.925 121.223 -0.205 0.000 2.464 161 L HA 0.626 4.965 4.340 -0.001 0.000 0.266 161 L C -1.473 175.103 176.870 -0.490 0.000 0.965 161 L CA -0.767 53.859 54.840 -0.356 0.000 0.833 161 L CB 2.112 43.940 42.059 -0.386 0.000 1.296 161 L HN 0.099 nan 8.230 nan 0.000 0.405 162 L N 4.719 125.618 121.223 -0.540 0.000 2.322 162 L HA 0.684 5.024 4.340 -0.001 0.000 0.281 162 L C -1.513 174.976 176.870 -0.635 0.000 1.014 162 L CA 0.092 54.636 54.840 -0.493 0.000 0.815 162 L CB 1.269 43.161 42.059 -0.278 0.000 1.247 162 L HN 0.452 nan 8.230 nan 0.000 0.421 163 F N 4.100 123.833 119.950 -0.361 0.000 2.443 163 F HA 0.793 5.320 4.527 -0.000 0.000 0.335 163 F C 0.364 176.038 175.800 -0.211 0.000 1.104 163 F CA -0.338 57.520 58.000 -0.236 0.000 1.013 163 F CB 1.955 40.849 39.000 -0.175 0.000 1.136 163 F HN 0.632 nan 8.300 nan 0.000 0.470 164 A N 2.310 125.136 122.820 0.010 0.000 2.381 164 A HA 0.521 4.840 4.320 -0.001 0.000 0.299 164 A C -1.622 175.989 177.584 0.045 0.000 1.049 164 A CA -0.609 51.390 52.037 -0.063 0.000 0.715 164 A CB 1.089 19.916 19.000 -0.289 0.000 1.222 164 A HN 0.583 nan 8.150 nan 0.000 0.428 165 D N 2.432 122.896 120.400 0.108 0.000 2.460 165 D HA 0.350 4.990 4.640 -0.001 0.000 0.232 165 D C 0.079 176.520 176.300 0.235 0.000 1.079 165 D CA 0.084 54.224 54.000 0.234 0.000 0.864 165 D CB 0.930 41.986 40.800 0.427 0.000 1.048 165 D HN 0.688 nan 8.370 nan 0.000 0.523 166 E N 3.327 123.637 120.200 0.183 0.000 2.183 166 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 166 E C -1.645 175.076 176.600 0.200 0.000 1.364 166 E CA 0.333 56.846 56.400 0.187 0.000 0.700 166 E CB -0.178 29.650 29.700 0.215 0.000 1.106 166 E HN 0.423 nan 8.360 nan 0.000 0.347 167 P HA -0.192 nan 4.420 nan 0.000 0.221 167 P C 0.860 178.300 177.300 0.234 0.000 1.145 167 P CA 1.934 65.179 63.100 0.243 0.000 0.795 167 P CB 0.077 31.969 31.700 0.320 0.000 0.775 168 T N -5.631 109.044 114.554 0.201 0.000 3.092 168 T HA 0.312 4.661 4.350 -0.001 0.000 0.258 168 T C 1.908 176.696 174.700 0.147 0.000 1.031 168 T CA 0.342 62.542 62.100 0.167 0.000 0.925 168 T CB -0.707 68.251 68.868 0.151 0.000 1.036 168 T HN 0.001 nan 8.240 nan 0.000 0.544 169 G N 2.301 111.200 108.800 0.165 0.000 2.450 169 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 169 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 169 G C 1.271 176.252 174.900 0.135 0.000 1.130 169 G CA 0.554 45.752 45.100 0.162 0.000 0.760 169 G HN 0.660 nan 8.290 nan 0.000 0.557 170 N N -0.597 118.184 118.700 0.136 0.000 2.230 170 N HA 0.295 5.035 4.740 -0.001 0.000 0.202 170 N C -0.305 175.267 175.510 0.104 0.000 1.119 170 N CA -0.359 52.763 53.050 0.120 0.000 0.851 170 N CB 0.460 39.033 38.487 0.143 0.000 0.990 170 N HN 0.199 nan 8.380 nan 0.000 0.497 171 L N 1.033 122.316 121.223 0.100 0.000 2.325 171 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 171 L C -0.069 176.841 176.870 0.067 0.000 1.023 171 L CA -1.224 53.665 54.840 0.080 0.000 0.811 171 L CB 1.135 43.243 42.059 0.082 0.000 1.249 171 L HN 0.111 nan 8.230 nan 0.000 0.431 172 D N 0.374 120.806 120.400 0.052 0.000 2.393 172 D HA 0.046 4.685 4.640 -0.001 0.000 0.246 172 D C 0.946 177.270 176.300 0.040 0.000 1.275 172 D CA -0.470 53.556 54.000 0.043 0.000 0.979 172 D CB 0.426 41.246 40.800 0.034 0.000 1.101 172 D HN 0.378 nan 8.370 nan 0.000 0.505 173 S N -0.577 115.142 115.700 0.032 0.000 2.359 173 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 173 S C 2.005 176.620 174.600 0.025 0.000 1.035 173 S CA 1.473 59.690 58.200 0.028 0.000 1.018 173 S CB -0.782 62.431 63.200 0.021 0.000 0.876 173 S HN 0.654 nan 8.310 nan 0.000 0.448 174 A N 2.768 125.600 122.820 0.020 0.000 1.865 174 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 174 A C 1.975 179.568 177.584 0.016 0.000 1.191 174 A CA 1.613 53.659 52.037 0.015 0.000 0.623 174 A CB -0.753 18.253 19.000 0.010 0.000 0.826 174 A HN 0.481 nan 8.150 nan 0.000 0.444 175 N N -0.669 118.043 118.700 0.020 0.000 2.309 175 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 175 N C 1.654 177.185 175.510 0.034 0.000 1.018 175 N CA 1.670 54.732 53.050 0.020 0.000 0.876 175 N CB -0.414 38.087 38.487 0.024 0.000 0.972 175 N HN 0.495 nan 8.380 nan 0.000 0.434 176 T N 1.227 115.809 114.554 0.047 0.000 2.777 176 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 176 T C 1.930 176.668 174.700 0.064 0.000 1.040 176 T CA 1.034 63.174 62.100 0.067 0.000 1.141 176 T CB 0.088 68.994 68.868 0.063 0.000 0.868 176 T HN 0.310 nan 8.240 nan 0.000 0.444 177 K N 0.957 121.383 120.400 0.043 0.000 2.025 177 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 177 K C 2.512 179.130 176.600 0.030 0.000 1.049 177 K CA 1.113 57.422 56.287 0.037 0.000 0.933 177 K CB -0.092 32.422 32.500 0.023 0.000 0.714 177 K HN 0.126 nan 8.250 nan 0.000 0.438 178 R N 0.367 120.875 120.500 0.013 0.000 2.073 178 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 178 R C 2.095 178.378 176.300 -0.029 0.000 1.134 178 R CA 1.605 57.699 56.100 -0.011 0.000 0.952 178 R CB -0.187 30.100 30.300 -0.022 0.000 0.850 178 R HN 0.086 nan 8.270 nan 0.000 0.433 179 V N 0.860 120.766 119.914 -0.014 0.000 2.358 179 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 179 V C 2.432 178.536 176.094 0.017 0.000 1.047 179 V CA 1.470 63.735 62.300 -0.058 0.000 1.035 179 V CB -0.332 31.509 31.823 0.030 0.000 0.658 179 V HN 0.360 nan 8.190 nan 0.000 0.452 180 M N -0.390 119.306 119.600 0.160 0.000 2.159 180 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 180 M C 1.935 178.346 176.300 0.186 0.000 1.063 180 M CA 1.478 56.942 55.300 0.273 0.000 1.110 180 M CB -1.325 31.388 32.600 0.189 0.000 1.374 180 M HN 0.357 nan 8.290 nan 0.000 0.411 181 D N 0.259 120.706 120.400 0.077 0.000 2.178 181 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 181 D C 2.143 178.445 176.300 0.004 0.000 0.980 181 D CA 1.009 55.035 54.000 0.044 0.000 0.842 181 D CB -0.072 40.735 40.800 0.012 0.000 0.948 181 D HN 0.373 nan 8.370 nan 0.000 0.472 182 I N 0.043 120.566 120.570 -0.079 0.000 2.252 182 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 182 I C 2.013 178.019 176.117 -0.185 0.000 1.102 182 I CA 0.675 61.861 61.300 -0.189 0.000 1.385 182 I CB -0.144 37.651 38.000 -0.341 0.000 1.064 182 I HN -0.126 nan 8.210 nan 0.000 0.414 183 F N 0.741 120.668 119.950 -0.037 0.000 2.171 183 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 183 F C 2.277 178.006 175.800 -0.118 0.000 1.090 183 F CA 1.289 59.219 58.000 -0.117 0.000 1.293 183 F CB -0.747 38.212 39.000 -0.067 0.000 1.013 183 F HN -0.048 nan 8.300 nan 0.000 0.486 184 L N -0.314 121.042 121.223 0.221 0.000 2.093 184 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 184 L C 2.487 179.404 176.870 0.079 0.000 1.085 184 L CA 1.401 56.354 54.840 0.188 0.000 0.755 184 L CB -0.572 41.590 42.059 0.172 0.000 0.904 184 L HN 0.068 nan 8.230 nan 0.000 0.435 185 K N 0.709 121.128 120.400 0.033 0.000 2.097 185 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 185 K C 2.081 178.671 176.600 -0.017 0.000 1.050 185 K CA 1.222 57.510 56.287 0.001 0.000 0.938 185 K CB -0.017 32.465 32.500 -0.029 0.000 0.718 185 K HN 0.204 nan 8.250 nan 0.000 0.442 186 I N 1.142 121.686 120.570 -0.043 0.000 2.252 186 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 186 I C 2.172 178.253 176.117 -0.060 0.000 1.102 186 I CA 1.235 62.498 61.300 -0.060 0.000 1.385 186 I CB -0.335 37.620 38.000 -0.076 0.000 1.064 186 I HN 0.303 nan 8.210 nan 0.000 0.414 187 N N 0.913 119.566 118.700 -0.078 0.000 2.244 187 N HA -0.251 4.488 4.740 -0.001 0.000 0.183 187 N C 1.753 177.280 175.510 0.028 0.000 1.016 187 N CA 1.180 54.195 53.050 -0.059 0.000 0.866 187 N CB -0.018 38.425 38.487 -0.073 0.000 0.980 187 N HN 0.160 nan 8.380 nan 0.000 0.430 188 E N -0.454 119.770 120.200 0.041 0.000 2.204 188 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 188 E C 1.688 178.304 176.600 0.027 0.000 0.990 188 E CA 1.383 57.813 56.400 0.051 0.000 0.821 188 E CB -0.847 28.880 29.700 0.046 0.000 0.750 188 E HN 0.437 nan 8.360 nan 0.000 0.477 189 G N -1.207 107.598 108.800 0.009 0.000 2.744 189 G HA2 0.147 4.107 3.960 -0.001 0.000 0.211 189 G HA3 0.147 4.107 3.960 -0.001 0.000 0.211 189 G C 1.097 175.996 174.900 -0.001 0.000 1.143 189 G CA 0.376 45.479 45.100 0.004 0.000 0.788 189 G HN 0.610 nan 8.290 nan 0.000 0.534 190 G N -1.440 107.358 108.800 -0.002 0.000 2.184 190 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.206 190 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.206 190 G C 0.294 175.177 174.900 -0.029 0.000 0.995 190 G CA 0.160 45.255 45.100 -0.008 0.000 0.651 190 G HN 0.532 nan 8.290 nan 0.000 0.511 191 T N 2.392 116.916 114.554 -0.050 0.000 2.780 191 T HA 0.548 4.897 4.350 -0.001 0.000 0.294 191 T C 0.647 175.275 174.700 -0.120 0.000 0.949 191 T CA 0.401 62.448 62.100 -0.088 0.000 1.074 191 T CB 1.445 70.251 68.868 -0.103 0.000 0.910 191 T HN 0.303 nan 8.240 nan 0.000 0.501 192 S N 3.132 118.754 115.700 -0.130 0.000 2.565 192 S HA 0.466 4.935 4.470 -0.001 0.000 0.276 192 S C 0.092 174.537 174.600 -0.258 0.000 1.326 192 S CA -0.574 57.540 58.200 -0.142 0.000 1.045 192 S CB 0.198 63.325 63.200 -0.121 0.000 0.918 192 S HN 0.502 nan 8.310 nan 0.000 0.505 193 I N 1.958 122.368 120.570 -0.267 0.000 2.619 193 I HA 0.401 4.571 4.170 -0.001 0.000 0.292 193 I C -1.161 174.848 176.117 -0.179 0.000 1.100 193 I CA -0.829 60.241 61.300 -0.382 0.000 1.043 193 I CB 2.166 39.707 38.000 -0.765 0.000 1.239 193 I HN 0.247 nan 8.210 nan 0.000 0.420 194 V N 6.412 126.191 119.914 -0.226 0.000 2.407 194 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 194 V C -0.352 175.765 176.094 0.037 0.000 1.018 194 V CA -0.425 61.864 62.300 -0.019 0.000 0.842 194 V CB 1.767 33.608 31.823 0.031 0.000 0.996 194 V HN 0.705 nan 8.190 nan 0.000 0.426 195 M N 6.902 126.558 119.600 0.095 0.000 2.253 195 M HA 0.698 5.178 4.480 -0.001 0.000 0.314 195 M C -0.953 175.396 176.300 0.081 0.000 1.019 195 M CA -0.688 54.645 55.300 0.055 0.000 0.932 195 M CB 1.779 34.403 32.600 0.040 0.000 1.606 195 M HN 0.549 nan 8.290 nan 0.000 0.430 196 V N 1.884 121.862 119.914 0.106 0.000 2.481 196 V HA 0.944 5.063 4.120 -0.001 0.000 0.286 196 V C -0.437 175.725 176.094 0.112 0.000 1.042 196 V CA -0.108 62.264 62.300 0.119 0.000 0.928 196 V CB 1.259 33.177 31.823 0.159 0.000 0.986 196 V HN 0.978 nan 8.190 nan 0.000 0.462 197 T N 1.276 115.893 114.554 0.106 0.000 2.749 197 T HA 0.414 4.764 4.350 -0.001 0.000 0.310 197 T C -0.126 174.661 174.700 0.145 0.000 1.496 197 T CA 0.159 62.334 62.100 0.124 0.000 1.006 197 T CB 1.649 70.544 68.868 0.046 0.000 1.457 197 T HN 1.165 nan 8.240 nan 0.000 0.497 198 H N 0.575 119.668 119.070 0.037 0.000 2.755 198 H HA 0.404 4.959 4.556 -0.000 0.000 0.273 198 H C -0.520 174.820 175.328 0.021 0.000 1.055 198 H CA -0.345 55.721 56.048 0.029 0.000 1.191 198 H CB 0.480 30.261 29.762 0.032 0.000 1.536 198 H HN 0.411 nan 8.280 nan 0.000 0.529 199 E N 2.332 122.297 120.200 -0.392 0.000 2.089 199 E HA 0.164 4.513 4.350 -0.001 0.000 0.284 199 E C 0.696 177.204 176.600 -0.153 0.000 1.023 199 E CA -0.488 55.708 56.400 -0.340 0.000 0.819 199 E CB 1.774 31.301 29.700 -0.288 0.000 1.076 199 E HN 0.219 nan 8.360 nan 0.000 0.396 200 R N 2.324 122.756 120.500 -0.113 0.000 2.096 200 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 200 R C 1.444 177.700 176.300 -0.074 0.000 1.127 200 R CA 1.131 57.187 56.100 -0.072 0.000 0.968 200 R CB 0.062 30.332 30.300 -0.049 0.000 0.861 200 R HN 0.607 nan 8.270 nan 0.000 0.440 201 E N 0.500 120.655 120.200 -0.075 0.000 2.085 201 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 201 E C 2.131 178.690 176.600 -0.069 0.000 0.994 201 E CA 0.976 57.339 56.400 -0.061 0.000 0.801 201 E CB -0.133 29.538 29.700 -0.049 0.000 0.743 201 E HN 0.276 nan 8.360 nan 0.000 0.453 202 L N 0.455 121.632 121.223 -0.078 0.000 2.072 202 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 202 L C 2.640 179.427 176.870 -0.139 0.000 1.079 202 L CA 0.795 55.587 54.840 -0.080 0.000 0.752 202 L CB -0.512 41.514 42.059 -0.054 0.000 0.906 202 L HN 0.124 nan 8.230 nan 0.000 0.436 203 A N 0.211 122.953 122.820 -0.129 0.000 1.933 203 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 203 A C 2.073 179.552 177.584 -0.175 0.000 1.175 203 A CA 1.514 53.457 52.037 -0.157 0.000 0.628 203 A CB -0.453 18.488 19.000 -0.099 0.000 0.814 203 A HN 0.456 nan 8.150 nan 0.000 0.444 204 E N -0.319 119.804 120.200 -0.128 0.000 2.333 204 E HA -0.096 4.254 4.350 -0.001 0.000 0.198 204 E C 1.330 177.847 176.600 -0.137 0.000 1.007 204 E CA 0.625 56.960 56.400 -0.109 0.000 0.845 204 E CB -0.235 29.422 29.700 -0.072 0.000 0.766 204 E HN 0.653 nan 8.360 nan 0.000 0.507 205 L N 0.759 121.868 121.223 -0.191 0.000 2.558 205 L HA 0.041 4.381 4.340 -0.001 0.000 0.225 205 L C 1.335 177.970 176.870 -0.392 0.000 1.128 205 L CA 0.148 54.859 54.840 -0.215 0.000 0.868 205 L CB -0.279 41.682 42.059 -0.163 0.000 1.006 205 L HN 0.113 nan 8.230 nan 0.000 0.454 206 T N -5.158 109.083 114.554 -0.521 0.000 2.912 206 T HA 0.186 4.535 4.350 -0.001 0.000 0.280 206 T C 1.173 175.653 174.700 -0.367 0.000 0.989 206 T CA -0.607 61.042 62.100 -0.752 0.000 0.995 206 T CB 1.008 69.342 68.868 -0.889 0.000 1.077 206 T HN 0.018 nan 8.240 nan 0.000 0.531 207 H N 0.217 119.194 119.070 -0.155 0.000 2.395 207 H HA 0.258 4.814 4.556 -0.001 0.000 0.299 207 H C 1.114 176.411 175.328 -0.052 0.000 1.070 207 H CA 1.003 57.018 56.048 -0.055 0.000 1.356 207 H CB 0.188 29.954 29.762 0.007 0.000 1.401 207 H HN 0.533 nan 8.280 nan 0.000 0.524 208 R N -0.183 120.348 120.500 0.050 0.000 2.643 208 R HA 0.324 4.664 4.340 -0.001 0.000 0.269 208 R C -1.453 174.838 176.300 -0.015 0.000 1.037 208 R CA -0.344 55.771 56.100 0.025 0.000 0.894 208 R CB 1.815 32.149 30.300 0.056 0.000 1.238 208 R HN -0.078 nan 8.270 nan 0.000 0.459 209 T N 4.108 118.653 114.554 -0.014 0.000 2.848 209 T HA 0.452 4.802 4.350 -0.001 0.000 0.285 209 T C -0.803 173.901 174.700 0.008 0.000 0.995 209 T CA -0.570 61.520 62.100 -0.017 0.000 0.970 209 T CB 1.048 69.896 68.868 -0.034 0.000 0.976 209 T HN 0.296 nan 8.240 nan 0.000 0.441 210 L N 3.166 124.401 121.223 0.020 0.000 2.287 210 L HA 0.466 4.806 4.340 -0.001 0.000 0.287 210 L C 0.300 177.189 176.870 0.031 0.000 1.022 210 L CA -0.731 54.128 54.840 0.031 0.000 0.814 210 L CB 1.361 43.448 42.059 0.047 0.000 1.217 210 L HN 0.577 nan 8.230 nan 0.000 0.420 211 E N 4.466 124.682 120.200 0.027 0.000 2.227 211 E HA 0.499 4.849 4.350 -0.001 0.000 0.282 211 E C -0.821 175.800 176.600 0.034 0.000 1.015 211 E CA -0.301 56.116 56.400 0.028 0.000 0.823 211 E CB 1.873 31.586 29.700 0.021 0.000 1.081 211 E HN 0.465 nan 8.360 nan 0.000 0.396 212 M N 2.592 122.216 119.600 0.040 0.000 2.535 212 M HA 0.430 4.910 4.480 -0.001 0.000 0.314 212 M C -0.588 175.736 176.300 0.039 0.000 1.153 212 M CA -0.675 54.650 55.300 0.042 0.000 0.924 212 M CB 2.179 34.809 32.600 0.050 0.000 1.710 212 M HN 0.267 nan 8.290 nan 0.000 0.451 213 K N 1.582 122.004 120.400 0.036 0.000 2.561 213 K HA 0.170 4.489 4.320 -0.001 0.000 0.254 213 K C -1.397 175.225 176.600 0.036 0.000 0.942 213 K CA -0.373 55.935 56.287 0.035 0.000 0.818 213 K CB 1.276 33.794 32.500 0.030 0.000 1.306 213 K HN 0.775 nan 8.250 nan 0.000 0.435 214 D N 3.152 123.578 120.400 0.043 0.000 2.689 214 D HA -0.189 4.450 4.640 -0.001 0.000 0.237 214 D C 0.541 176.870 176.300 0.049 0.000 1.148 214 D CA 1.951 55.984 54.000 0.054 0.000 0.656 214 D CB -1.071 39.757 40.800 0.047 0.000 1.050 214 D HN 1.121 nan 8.370 nan 0.000 0.426 215 G N -0.374 108.455 108.800 0.049 0.000 2.153 215 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.252 215 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.252 215 G C 0.184 175.101 174.900 0.029 0.000 0.994 215 G CA 0.974 46.098 45.100 0.041 0.000 0.698 215 G HN 0.531 nan 8.290 nan 0.000 0.521 216 K N -0.980 119.438 120.400 0.030 0.000 2.477 216 K HA 0.635 4.955 4.320 -0.001 0.000 0.255 216 K C -0.414 176.205 176.600 0.031 0.000 0.952 216 K CA -1.058 55.245 56.287 0.026 0.000 0.826 216 K CB 2.894 35.405 32.500 0.019 0.000 1.331 216 K HN 0.012 nan 8.250 nan 0.000 0.437 217 V N 2.791 122.724 119.914 0.032 0.000 2.408 217 V HA 0.045 4.164 4.120 -0.001 0.000 0.267 217 V C 0.779 176.889 176.094 0.028 0.000 1.047 217 V CA -0.184 62.136 62.300 0.035 0.000 0.937 217 V CB 0.994 32.840 31.823 0.039 0.000 0.999 217 V HN 0.732 nan 8.190 nan 0.000 0.472 218 V N 2.095 122.025 119.914 0.026 0.000 3.528 218 V HA 0.773 4.892 4.120 -0.001 0.000 0.294 218 V C 0.598 176.703 176.094 0.019 0.000 1.404 218 V CA 0.631 62.943 62.300 0.021 0.000 1.065 218 V CB 0.089 31.924 31.823 0.020 0.000 0.904 218 V HN 0.888 nan 8.190 nan 0.000 0.435 219 G N -0.245 108.567 108.800 0.020 0.000 2.547 219 G HA2 0.561 4.521 3.960 -0.001 0.000 0.291 219 G HA3 0.561 4.521 3.960 -0.001 0.000 0.291 219 G C -2.032 172.879 174.900 0.018 0.000 1.471 219 G CA -0.352 44.758 45.100 0.017 0.000 0.798 219 G HN 0.293 nan 8.290 nan 0.000 0.504 220 E N -0.116 120.093 120.200 0.015 0.000 2.308 220 E HA 0.592 4.941 4.350 -0.001 0.000 0.275 220 E C -1.394 175.212 176.600 0.010 0.000 0.890 220 E CA -0.757 55.652 56.400 0.015 0.000 0.754 220 E CB 2.139 31.850 29.700 0.018 0.000 1.207 220 E HN 0.417 nan 8.360 nan 0.000 0.426 221 I N 3.187 123.761 120.570 0.006 0.000 2.418 221 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 221 I C -0.628 175.491 176.117 0.004 0.000 1.008 221 I CA -0.629 60.672 61.300 0.002 0.000 1.104 221 I CB 2.206 40.202 38.000 -0.006 0.000 1.264 221 I HN 0.404 nan 8.210 nan 0.000 0.438 222 T N 6.010 120.568 114.554 0.007 0.000 2.771 222 T HA 0.385 4.735 4.350 -0.001 0.000 0.281 222 T C 0.877 175.583 174.700 0.011 0.000 0.982 222 T CA -0.602 61.506 62.100 0.013 0.000 0.978 222 T CB 1.347 70.222 68.868 0.012 0.000 0.930 222 T HN 0.526 nan 8.240 nan 0.000 0.447 223 R N 1.406 121.917 120.500 0.019 0.000 2.397 223 R HA 0.326 4.666 4.340 -0.001 0.000 0.241 223 R C 0.551 176.868 176.300 0.028 0.000 0.914 223 R CA -0.038 56.073 56.100 0.017 0.000 1.071 223 R CB 0.366 30.671 30.300 0.008 0.000 1.116 223 R HN 0.553 nan 8.270 nan 0.000 0.524 224 V N 0.000 119.931 119.914 0.028 0.000 2.409 224 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 224 V CA 0.000 62.307 62.300 0.011 0.000 1.235 224 V CB 0.000 31.825 31.823 0.003 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556