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_A 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 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 E N 2.063 122.261 120.200 -0.003 0.000 2.344 3 E HA 0.348 4.699 4.350 0.001 0.000 0.270 3 E C 0.147 176.756 176.600 0.014 0.000 1.021 3 E CA -0.253 56.149 56.400 0.003 0.000 0.887 3 E CB 0.644 30.342 29.700 -0.004 0.000 0.997 3 E HN 0.635 nan 8.360 nan 0.000 0.429 4 I N 4.759 125.340 120.570 0.017 0.000 3.790 4 I HA 0.224 4.394 4.170 0.001 0.000 0.305 4 I C -0.749 175.400 176.117 0.052 0.000 1.253 4 I CA 0.142 61.455 61.300 0.021 0.000 1.355 4 I CB 0.705 38.699 38.000 -0.010 0.000 1.137 4 I HN 0.537 nan 8.210 nan 0.000 0.435 5 L N 0.774 122.037 121.223 0.066 0.000 2.482 5 L HA 0.557 4.897 4.340 0.001 0.000 0.263 5 L C -0.961 175.985 176.870 0.127 0.000 0.957 5 L CA -0.376 54.534 54.840 0.118 0.000 0.836 5 L CB 1.561 43.698 42.059 0.131 0.000 1.324 5 L HN 0.060 nan 8.230 nan 0.000 0.406 6 R N 3.642 124.255 120.500 0.189 0.000 2.564 6 R HA 0.911 5.251 4.340 0.001 0.000 0.284 6 R C -1.797 174.670 176.300 0.278 0.000 1.031 6 R CA -0.346 55.864 56.100 0.184 0.000 0.904 6 R CB 1.945 32.307 30.300 0.102 0.000 1.199 6 R HN 0.855 nan 8.270 nan 0.000 0.443 7 A N 3.744 126.687 122.820 0.205 0.000 2.331 7 A HA 0.509 4.830 4.320 0.001 0.000 0.320 7 A C -1.124 176.567 177.584 0.179 0.000 1.138 7 A CA -0.678 51.480 52.037 0.202 0.000 0.790 7 A CB 1.285 20.372 19.000 0.144 0.000 1.206 7 A HN 0.793 nan 8.150 nan 0.000 0.470 8 E N 2.297 122.622 120.200 0.207 0.000 2.191 8 E HA 0.304 4.654 4.350 0.001 0.000 0.263 8 E C -0.831 175.838 176.600 0.116 0.000 0.881 8 E CA -1.077 55.422 56.400 0.163 0.000 0.757 8 E CB 1.132 30.968 29.700 0.227 0.000 1.147 8 E HN 0.659 nan 8.360 nan 0.000 0.414 9 N N 2.280 121.027 118.700 0.078 0.000 2.716 9 N HA -0.178 4.563 4.740 0.001 0.000 0.250 9 N C -0.400 175.136 175.510 0.044 0.000 1.033 9 N CA 0.739 53.821 53.050 0.053 0.000 0.727 9 N CB -0.857 37.660 38.487 0.050 0.000 0.950 9 N HN 0.518 nan 8.380 nan 0.000 0.541 10 I N 0.690 121.288 120.570 0.047 0.000 2.517 10 I HA 0.062 4.233 4.170 0.001 0.000 0.285 10 I C 0.987 177.114 176.117 0.017 0.000 1.106 10 I CA 0.725 62.045 61.300 0.033 0.000 1.402 10 I CB 0.198 38.224 38.000 0.044 0.000 1.399 10 I HN -0.023 nan 8.210 nan 0.000 0.535 11 K N 4.930 125.332 120.400 0.002 0.000 2.426 11 K HA 0.584 4.905 4.320 0.001 0.000 0.251 11 K C -0.776 175.818 176.600 -0.010 0.000 0.941 11 K CA -1.079 55.206 56.287 -0.005 0.000 0.808 11 K CB 2.742 35.235 32.500 -0.012 0.000 1.265 11 K HN 0.213 nan 8.250 nan 0.000 0.432 12 K N 1.575 121.975 120.400 -0.001 0.000 2.565 12 K HA 0.342 4.663 4.320 0.001 0.000 0.249 12 K C -1.830 174.780 176.600 0.017 0.000 0.958 12 K CA -0.542 55.748 56.287 0.005 0.000 0.806 12 K CB 1.694 34.208 32.500 0.023 0.000 1.194 12 K HN 0.314 nan 8.250 nan 0.000 0.434 13 V N 5.917 125.839 119.914 0.012 0.000 2.448 13 V HA 0.586 4.707 4.120 0.001 0.000 0.295 13 V C -0.399 175.719 176.094 0.041 0.000 1.025 13 V CA -0.707 61.608 62.300 0.026 0.000 0.859 13 V CB 1.514 33.339 31.823 0.003 0.000 0.988 13 V HN 0.694 nan 8.190 nan 0.000 0.431 14 I N 4.743 125.361 120.570 0.079 0.000 2.439 14 I HA 0.515 4.686 4.170 0.001 0.000 0.285 14 I C 0.512 176.677 176.117 0.080 0.000 1.021 14 I CA -0.744 60.595 61.300 0.066 0.000 1.091 14 I CB 1.622 39.660 38.000 0.063 0.000 1.242 14 I HN 0.627 nan 8.210 nan 0.000 0.439 15 R N 4.201 124.730 120.500 0.048 0.000 3.416 15 R HA -0.229 4.111 4.340 0.001 0.000 0.263 15 R C 1.018 177.360 176.300 0.070 0.000 1.053 15 R CA 0.638 56.765 56.100 0.046 0.000 0.705 15 R CB -1.670 28.650 30.300 0.034 0.000 1.124 15 R HN 1.208 nan 8.270 nan 0.000 0.444 16 G N -1.180 107.658 108.800 0.063 0.000 2.234 16 G HA2 -0.408 3.553 3.960 0.001 0.000 0.260 16 G HA3 -0.408 3.553 3.960 0.001 0.000 0.260 16 G C -0.126 174.823 174.900 0.081 0.000 0.987 16 G CA 0.512 45.646 45.100 0.057 0.000 0.625 16 G HN 0.493 nan 8.290 nan 0.000 0.532 17 Y N 1.732 122.030 120.300 -0.003 0.000 2.326 17 Y HA 0.560 5.110 4.550 0.001 0.000 0.337 17 Y C 0.503 176.403 175.900 -0.001 0.000 1.023 17 Y CA -0.632 57.467 58.100 -0.001 0.000 1.143 17 Y CB 1.003 39.463 38.460 0.000 0.000 1.183 17 Y HN 0.215 nan 8.280 nan 0.000 0.485 18 E N 6.649 126.642 120.200 -0.346 0.000 2.003 18 E HA 0.099 4.449 4.350 0.001 0.000 0.279 18 E C 0.351 176.887 176.600 -0.106 0.000 1.132 18 E CA -0.179 56.112 56.400 -0.181 0.000 0.888 18 E CB 0.230 29.812 29.700 -0.197 0.000 1.056 18 E HN 0.752 nan 8.360 nan 0.000 0.399 19 I N 4.309 124.937 120.570 0.096 0.000 2.286 19 I HA -0.101 4.069 4.170 0.001 0.000 0.245 19 I C 0.859 177.022 176.117 0.076 0.000 1.104 19 I CA 1.067 62.465 61.300 0.163 0.000 1.397 19 I CB -0.538 37.549 38.000 0.146 0.000 1.072 19 I HN 0.561 nan 8.210 nan 0.000 0.417 20 L N 0.851 122.096 121.223 0.037 0.000 2.333 20 L HA 0.310 4.651 4.340 0.001 0.000 0.280 20 L C 0.561 177.429 176.870 -0.003 0.000 1.004 20 L CA -0.324 54.528 54.840 0.020 0.000 0.820 20 L CB 1.894 43.967 42.059 0.023 0.000 1.247 20 L HN -0.035 nan 8.230 nan 0.000 0.416 21 K N 1.965 122.360 120.400 -0.009 0.000 2.498 21 K HA 0.364 4.684 4.320 0.001 0.000 0.207 21 K C 0.262 176.856 176.600 -0.009 0.000 1.033 21 K CA -0.087 56.187 56.287 -0.022 0.000 1.138 21 K CB 0.903 33.382 32.500 -0.034 0.000 0.860 21 K HN 0.849 nan 8.250 nan 0.000 0.490 22 G N 1.928 110.729 108.800 0.003 0.000 2.499 22 G HA2 -0.079 3.881 3.960 0.001 0.000 0.474 22 G HA3 -0.079 3.881 3.960 0.001 0.000 0.474 22 G C -0.786 174.125 174.900 0.019 0.000 1.044 22 G CA -0.965 44.141 45.100 0.010 0.000 1.316 22 G HN 0.133 nan 8.290 nan 0.000 0.617 23 I N 1.150 121.736 120.570 0.028 0.000 2.433 23 I HA 0.657 4.827 4.170 0.001 0.000 0.292 23 I C 0.232 176.378 176.117 0.048 0.000 1.001 23 I CA -0.789 60.532 61.300 0.035 0.000 1.119 23 I CB 2.310 40.331 38.000 0.036 0.000 1.289 23 I HN 0.304 nan 8.210 nan 0.000 0.438 24 S N 6.491 122.219 115.700 0.047 0.000 2.536 24 S HA 0.889 5.359 4.470 0.001 0.000 0.287 24 S C -0.931 173.700 174.600 0.052 0.000 1.101 24 S CA -0.599 57.635 58.200 0.056 0.000 0.950 24 S CB 2.123 65.351 63.200 0.046 0.000 1.056 24 S HN 0.468 nan 8.310 nan 0.000 0.481 25 L N -0.164 121.097 121.223 0.063 0.000 2.869 25 L HA 0.949 5.290 4.340 0.001 0.000 0.265 25 L C -0.943 175.964 176.870 0.062 0.000 1.011 25 L CA -0.752 54.122 54.840 0.056 0.000 0.913 25 L CB 1.438 43.533 42.059 0.061 0.000 1.490 25 L HN 0.600 nan 8.230 nan 0.000 0.410 26 S N -0.389 115.341 115.700 0.049 0.000 2.540 26 S HA 0.933 5.404 4.470 0.001 0.000 0.275 26 S C -1.121 173.504 174.600 0.042 0.000 1.123 26 S CA -0.684 57.543 58.200 0.045 0.000 0.907 26 S CB 1.824 65.036 63.200 0.020 0.000 1.081 26 S HN 0.840 nan 8.310 nan 0.000 0.476 27 V N 2.907 122.846 119.914 0.043 0.000 2.448 27 V HA 0.489 4.610 4.120 0.001 0.000 0.295 27 V C -0.094 176.010 176.094 0.018 0.000 1.025 27 V CA -0.737 61.581 62.300 0.030 0.000 0.859 27 V CB 1.650 33.485 31.823 0.020 0.000 0.988 27 V HN 0.907 nan 8.190 nan 0.000 0.431 28 K N 2.581 122.991 120.400 0.016 0.000 2.118 28 K HA 0.386 4.706 4.320 0.001 0.000 0.264 28 K C 0.037 176.639 176.600 0.003 0.000 1.000 28 K CA -0.794 55.497 56.287 0.008 0.000 0.929 28 K CB 1.331 33.835 32.500 0.006 0.000 1.021 28 K HN 0.571 nan 8.250 nan 0.000 0.463 29 K N 0.634 121.032 120.400 -0.004 0.000 2.484 29 K HA -0.088 4.233 4.320 0.001 0.000 0.280 29 K C 0.617 177.217 176.600 -0.001 0.000 1.013 29 K CA 1.228 57.508 56.287 -0.011 0.000 1.029 29 K CB -0.048 32.446 32.500 -0.011 0.000 0.902 29 K HN 0.810 nan 8.250 nan 0.000 0.481 30 G N 2.762 111.559 108.800 -0.004 0.000 2.176 30 G HA2 -0.259 3.701 3.960 0.001 0.000 0.253 30 G HA3 -0.259 3.701 3.960 0.001 0.000 0.253 30 G C -0.300 174.667 174.900 0.110 0.000 0.979 30 G CA 0.261 45.377 45.100 0.028 0.000 0.641 30 G HN 0.702 nan 8.290 nan 0.000 0.530 31 E N -0.303 119.963 120.200 0.110 0.000 2.366 31 E HA 0.485 4.836 4.350 0.001 0.000 0.266 31 E C -0.859 175.863 176.600 0.204 0.000 1.051 31 E CA -0.671 55.885 56.400 0.260 0.000 0.884 31 E CB 0.968 30.759 29.700 0.152 0.000 1.006 31 E HN 0.095 nan 8.360 nan 0.000 0.417 32 F N 3.641 123.592 119.950 0.002 0.000 2.325 32 F HA 0.267 4.795 4.527 0.003 0.000 0.369 32 F C -0.971 174.715 175.800 -0.191 0.000 1.095 32 F CA -1.209 56.621 58.000 -0.283 0.000 1.082 32 F CB 0.414 39.033 39.000 -0.635 0.000 1.289 32 F HN 0.063 nan 8.300 nan 0.000 0.462 33 V N 4.845 124.911 119.914 0.254 0.000 2.532 33 V HA 0.603 4.723 4.120 0.001 0.000 0.295 33 V C -0.228 175.913 176.094 0.077 0.000 1.041 33 V CA -0.630 61.731 62.300 0.102 0.000 0.926 33 V CB 1.750 33.611 31.823 0.063 0.000 0.992 33 V HN 0.776 nan 8.190 nan 0.000 0.457 34 S N 4.396 120.089 115.700 -0.012 0.000 2.536 34 S HA 0.829 5.300 4.470 0.001 0.000 0.298 34 S C -0.927 173.669 174.600 -0.006 0.000 1.083 34 S CA -0.748 57.435 58.200 -0.029 0.000 0.995 34 S CB 1.820 64.951 63.200 -0.114 0.000 1.058 34 S HN 0.489 nan 8.310 nan 0.000 0.488 35 I N 3.030 123.605 120.570 0.008 0.000 2.439 35 I HA 0.469 4.640 4.170 0.001 0.000 0.285 35 I C -0.401 175.725 176.117 0.016 0.000 1.021 35 I CA -0.859 60.451 61.300 0.016 0.000 1.091 35 I CB 1.451 39.468 38.000 0.028 0.000 1.242 35 I HN 0.768 nan 8.210 nan 0.000 0.439 36 I N 2.437 123.016 120.570 0.015 0.000 2.910 36 I HA 1.086 5.256 4.170 0.001 0.000 0.310 36 I C -0.015 176.122 176.117 0.034 0.000 1.043 36 I CA -0.674 60.641 61.300 0.026 0.000 1.053 36 I CB 2.369 40.377 38.000 0.014 0.000 1.242 36 I HN 0.621 nan 8.210 nan 0.000 0.452 37 G N 1.229 110.058 108.800 0.050 0.000 2.361 37 G HA2 0.554 4.515 3.960 0.001 0.000 0.299 37 G HA3 0.554 4.515 3.960 0.001 0.000 0.299 37 G C -1.409 173.525 174.900 0.056 0.000 1.544 37 G CA -0.239 44.888 45.100 0.045 0.000 0.860 37 G HN 1.048 nan 8.290 nan 0.000 0.610 38 A N 0.204 123.050 122.820 0.043 0.000 2.301 38 A HA 0.865 5.185 4.320 0.001 0.000 0.287 38 A C 1.230 178.829 177.584 0.025 0.000 1.274 38 A CA 0.604 52.662 52.037 0.035 0.000 0.865 38 A CB 0.394 19.411 19.000 0.028 0.000 1.324 38 A HN 2.089 nan 8.150 nan 0.000 0.508 39 S N -1.456 114.250 115.700 0.010 0.000 2.552 39 S HA 0.400 4.870 4.470 0.001 0.000 0.289 39 S C 1.288 175.898 174.600 0.017 0.000 1.304 39 S CA 1.142 59.345 58.200 0.005 0.000 1.063 39 S CB -0.211 62.984 63.200 -0.009 0.000 0.848 39 S HN 2.425 nan 8.310 nan 0.000 0.499 40 G N 2.832 111.645 108.800 0.022 0.000 2.176 40 G HA2 -0.328 3.633 3.960 0.001 0.000 0.253 40 G HA3 -0.328 3.633 3.960 0.001 0.000 0.253 40 G C 1.079 176.015 174.900 0.060 0.000 0.979 40 G CA 1.053 46.179 45.100 0.043 0.000 0.641 40 G HN 1.472 nan 8.290 nan 0.000 0.530 41 S N -0.220 115.506 115.700 0.044 0.000 2.402 41 S HA 0.307 4.778 4.470 0.001 0.000 0.229 41 S C 2.528 177.153 174.600 0.043 0.000 1.021 41 S CA 1.826 60.052 58.200 0.042 0.000 0.974 41 S CB -0.321 62.900 63.200 0.035 0.000 0.800 41 S HN 2.453 nan 8.310 nan 0.000 0.484 42 G N 2.196 111.020 108.800 0.040 0.000 2.141 42 G HA2 -0.356 3.604 3.960 0.001 0.000 0.242 42 G HA3 -0.356 3.604 3.960 0.001 0.000 0.242 42 G C 0.736 175.637 174.900 0.001 0.000 0.982 42 G CA 0.629 45.749 45.100 0.034 0.000 0.662 42 G HN 0.799 nan 8.290 nan 0.000 0.527 43 K N 0.022 120.421 120.400 -0.002 0.000 2.074 43 K HA -0.044 4.276 4.320 0.001 0.000 0.209 43 K C 2.240 178.783 176.600 -0.096 0.000 1.048 43 K CA 1.981 58.254 56.287 -0.022 0.000 0.926 43 K CB -0.489 32.014 32.500 0.004 0.000 0.713 43 K HN 0.249 nan 8.250 nan 0.000 0.444 44 S N 0.670 116.286 115.700 -0.139 0.000 2.387 44 S HA -0.067 4.403 4.470 0.001 0.000 0.226 44 S C 1.924 176.112 174.600 -0.687 0.000 1.026 44 S CA 1.523 59.485 58.200 -0.397 0.000 0.972 44 S CB -0.325 62.731 63.200 -0.240 0.000 0.814 44 S HN 0.455 nan 8.310 nan 0.000 0.477 45 T N 2.710 117.120 114.554 -0.239 0.000 2.788 45 T HA -0.058 4.292 4.350 0.001 0.000 0.268 45 T C 1.742 176.400 174.700 -0.070 0.000 1.044 45 T CA 1.040 63.112 62.100 -0.046 0.000 1.139 45 T CB -0.384 68.520 68.868 0.059 0.000 0.867 45 T HN 0.199 nan 8.240 nan 0.000 0.454 46 L N 0.992 122.165 121.223 -0.084 0.000 2.017 46 L HA 0.077 4.417 4.340 0.001 0.000 0.208 46 L C 2.171 179.003 176.870 -0.064 0.000 1.073 46 L CA 1.458 56.276 54.840 -0.037 0.000 0.745 46 L CB -0.932 41.121 42.059 -0.010 0.000 0.894 46 L HN 0.153 nan 8.230 nan 0.000 0.432 47 L N -1.217 119.913 121.223 -0.155 0.000 2.042 47 L HA -0.255 4.086 4.340 0.001 0.000 0.210 47 L C 2.313 179.110 176.870 -0.121 0.000 1.076 47 L CA 1.831 56.590 54.840 -0.135 0.000 0.749 47 L CB -0.815 41.151 42.059 -0.155 0.000 0.893 47 L HN 0.347 nan 8.230 nan 0.000 0.432 48 Y N -0.849 119.463 120.300 0.020 0.000 2.293 48 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 48 Y C 2.439 178.316 175.900 -0.038 0.000 1.137 48 Y CA 0.980 59.081 58.100 0.002 0.000 1.202 48 Y CB -0.779 37.693 38.460 0.019 0.000 0.990 48 Y HN 0.189 nan 8.280 nan 0.000 0.537 49 I N -0.856 119.776 120.570 0.103 0.000 2.333 49 I HA -0.236 3.934 4.170 0.001 0.000 0.246 49 I C 2.025 178.166 176.117 0.041 0.000 1.106 49 I CA 0.895 62.239 61.300 0.073 0.000 1.411 49 I CB -0.347 37.687 38.000 0.056 0.000 1.082 49 I HN 0.130 nan 8.210 nan 0.000 0.420 50 L N 0.305 121.515 121.223 -0.022 0.000 2.131 50 L HA -0.108 4.233 4.340 0.001 0.000 0.210 50 L C 2.269 178.977 176.870 -0.269 0.000 1.092 50 L CA 1.303 56.127 54.840 -0.027 0.000 0.759 50 L CB -0.859 41.251 42.059 0.084 0.000 0.903 50 L HN 0.315 nan 8.230 nan 0.000 0.435 51 G N -0.949 107.504 108.800 -0.577 0.000 3.088 51 G HA2 0.184 4.144 3.960 0.001 0.000 0.212 51 G HA3 0.184 4.144 3.960 0.001 0.000 0.212 51 G C 1.017 175.938 174.900 0.035 0.000 1.173 51 G CA -0.357 44.366 45.100 -0.628 0.000 0.779 51 G HN 0.359 nan 8.290 nan 0.000 0.540 52 L N -1.348 119.900 121.223 0.042 0.000 4.040 52 L HA -0.204 4.136 4.340 0.001 0.000 0.410 52 L C 1.557 178.471 176.870 0.074 0.000 1.187 52 L CA -0.104 54.800 54.840 0.108 0.000 0.956 52 L CB -1.771 40.342 42.059 0.090 0.000 2.022 52 L HN 0.258 nan 8.230 nan 0.000 0.897 53 L N -1.217 120.026 121.223 0.034 0.000 2.298 53 L HA 0.194 4.535 4.340 0.001 0.000 0.209 53 L C 0.545 177.403 176.870 -0.020 0.000 1.084 53 L CA 0.891 55.700 54.840 -0.051 0.000 0.816 53 L CB 0.074 42.065 42.059 -0.113 0.000 0.967 53 L HN 0.263 nan 8.230 nan 0.000 0.460 54 D N -0.107 120.316 120.400 0.039 0.000 2.738 54 D HA 0.470 5.111 4.640 0.001 0.000 0.237 54 D C -0.608 175.699 176.300 0.012 0.000 1.123 54 D CA -0.265 53.745 54.000 0.017 0.000 0.856 54 D CB 2.303 43.117 40.800 0.025 0.000 1.552 54 D HN -0.068 nan 8.370 nan 0.000 0.480 55 A N 2.450 125.221 122.820 -0.081 0.000 2.363 55 A HA 0.581 4.901 4.320 0.001 0.000 0.270 55 A C -2.149 175.274 177.584 -0.268 0.000 1.121 55 A CA -0.909 50.926 52.037 -0.336 0.000 0.800 55 A CB 0.112 18.851 19.000 -0.435 0.000 1.052 55 A HN 0.327 nan 8.150 nan 0.000 0.493 56 P HA 0.214 nan 4.420 nan 0.000 0.276 56 P C 0.432 177.634 177.300 -0.163 0.000 1.252 56 P CA -0.142 62.858 63.100 -0.167 0.000 0.802 56 P CB 0.836 32.464 31.700 -0.120 0.000 1.035 57 T N -0.653 113.847 114.554 -0.090 0.000 2.942 57 T HA 0.007 4.357 4.350 0.001 0.000 0.265 57 T C 0.474 175.134 174.700 -0.067 0.000 1.062 57 T CA 1.225 63.282 62.100 -0.072 0.000 1.139 57 T CB -0.053 68.791 68.868 -0.040 0.000 0.883 57 T HN 0.514 nan 8.240 nan 0.000 0.468 58 E N -1.003 119.164 120.200 -0.055 0.000 2.390 58 E HA 0.539 4.890 4.350 0.001 0.000 0.277 58 E C -0.380 176.206 176.600 -0.022 0.000 0.939 58 E CA -0.740 55.639 56.400 -0.035 0.000 0.769 58 E CB 2.579 32.270 29.700 -0.016 0.000 1.251 58 E HN 0.292 nan 8.360 nan 0.000 0.450 59 G N 1.441 110.241 108.800 0.001 0.000 2.525 59 G HA2 -0.072 3.889 3.960 0.001 0.000 0.685 59 G HA3 -0.072 3.889 3.960 0.001 0.000 0.685 59 G C -1.370 173.559 174.900 0.048 0.000 1.290 59 G CA -0.934 44.187 45.100 0.036 0.000 0.915 59 G HN 0.343 nan 8.290 nan 0.000 0.548 60 K N -1.184 119.271 120.400 0.090 0.000 2.477 60 K HA 0.756 5.077 4.320 0.001 0.000 0.255 60 K C -0.950 175.682 176.600 0.054 0.000 0.952 60 K CA -0.963 55.349 56.287 0.043 0.000 0.826 60 K CB 3.040 35.523 32.500 -0.027 0.000 1.331 60 K HN 0.535 nan 8.250 nan 0.000 0.437 61 V N 2.204 122.068 119.914 -0.083 0.000 2.656 61 V HA 0.527 4.647 4.120 0.001 0.000 0.307 61 V C -1.336 174.598 176.094 -0.266 0.000 1.051 61 V CA -0.826 61.476 62.300 0.003 0.000 0.893 61 V CB 1.262 33.144 31.823 0.098 0.000 0.999 61 V HN 0.572 nan 8.190 nan 0.000 0.426 62 F N 4.390 124.376 119.950 0.060 0.000 2.493 62 F HA 0.665 5.192 4.527 0.000 0.000 0.329 62 F C -0.415 175.410 175.800 0.042 0.000 1.126 62 F CA -0.677 57.346 58.000 0.038 0.000 0.937 62 F CB 1.916 40.937 39.000 0.035 0.000 1.146 62 F HN 0.290 nan 8.300 nan 0.000 0.442 63 L N 3.995 125.316 121.223 0.163 0.000 2.298 63 L HA 0.443 4.783 4.340 0.001 0.000 0.284 63 L C 0.189 177.121 176.870 0.104 0.000 1.013 63 L CA -0.215 54.696 54.840 0.118 0.000 0.824 63 L CB 0.688 42.791 42.059 0.074 0.000 1.221 63 L HN 0.746 nan 8.230 nan 0.000 0.418 64 E N 4.126 124.380 120.200 0.090 0.000 2.389 64 E HA -0.273 4.077 4.350 0.001 0.000 0.243 64 E C 1.033 177.680 176.600 0.077 0.000 1.154 64 E CA 0.652 57.090 56.400 0.063 0.000 0.723 64 E CB -1.429 28.297 29.700 0.043 0.000 1.261 64 E HN 1.252 nan 8.360 nan 0.000 0.390 65 G N -0.128 108.739 108.800 0.111 0.000 2.234 65 G HA2 -0.374 3.586 3.960 0.001 0.000 0.260 65 G HA3 -0.374 3.586 3.960 0.001 0.000 0.260 65 G C 0.204 175.234 174.900 0.216 0.000 0.987 65 G CA 0.874 46.043 45.100 0.115 0.000 0.625 65 G HN 0.263 nan 8.290 nan 0.000 0.532 66 K N 1.025 121.546 120.400 0.201 0.000 2.185 66 K HA 0.427 4.748 4.320 0.001 0.000 0.269 66 K C 0.098 176.774 176.600 0.127 0.000 0.987 66 K CA -0.585 55.803 56.287 0.170 0.000 0.865 66 K CB 1.798 34.340 32.500 0.070 0.000 1.090 66 K HN 0.345 nan 8.250 nan 0.000 0.450 67 E N 2.506 122.729 120.200 0.039 0.000 2.376 67 E HA 0.017 4.367 4.350 0.001 0.000 0.266 67 E C -0.615 175.807 176.600 -0.297 0.000 1.009 67 E CA -0.369 55.779 56.400 -0.419 0.000 0.902 67 E CB 0.782 30.239 29.700 -0.405 0.000 0.972 67 E HN 0.193 nan 8.360 nan 0.000 0.439 68 V N 4.431 124.113 119.914 -0.388 0.000 2.572 68 V HA -0.040 4.081 4.120 0.001 0.000 0.291 68 V C 0.194 176.022 176.094 -0.444 0.000 1.039 68 V CA 0.102 62.160 62.300 -0.402 0.000 1.055 68 V CB 1.240 32.741 31.823 -0.537 0.000 0.969 68 V HN 0.671 nan 8.190 nan 0.000 0.482 69 D N 3.460 123.651 120.400 -0.348 0.000 2.396 69 D HA 0.227 4.867 4.640 0.001 0.000 0.225 69 D C 0.229 176.377 176.300 -0.252 0.000 1.121 69 D CA -0.229 53.638 54.000 -0.221 0.000 0.853 69 D CB 0.677 41.409 40.800 -0.114 0.000 1.043 69 D HN 0.471 nan 8.370 nan 0.000 0.500 70 Y N 1.710 121.984 120.300 -0.043 0.000 2.583 70 Y HA -0.027 4.524 4.550 0.001 0.000 0.293 70 Y C 2.343 178.229 175.900 -0.024 0.000 1.157 70 Y CA 0.486 58.566 58.100 -0.032 0.000 1.315 70 Y CB 0.116 38.556 38.460 -0.034 0.000 1.021 70 Y HN 0.353 nan 8.280 nan 0.000 0.536 71 T N -0.497 114.109 114.554 0.087 0.000 2.737 71 T HA -0.140 4.210 4.350 0.001 0.000 0.265 71 T C 0.606 175.323 174.700 0.029 0.000 1.038 71 T CA 1.076 63.207 62.100 0.052 0.000 1.144 71 T CB -0.375 68.510 68.868 0.030 0.000 0.866 71 T HN 0.215 nan 8.240 nan 0.000 0.434 72 N N 1.898 120.602 118.700 0.006 0.000 2.868 72 N HA 0.187 4.928 4.740 0.001 0.000 0.252 72 N C 0.770 176.277 175.510 -0.005 0.000 1.130 72 N CA -0.138 52.910 53.050 -0.003 0.000 1.026 72 N CB 0.636 39.115 38.487 -0.014 0.000 1.335 72 N HN 0.391 nan 8.380 nan 0.000 0.516 73 E N 1.121 121.327 120.200 0.011 0.000 2.150 73 E HA -0.169 4.181 4.350 0.001 0.000 0.193 73 E C 1.054 177.655 176.600 0.002 0.000 0.985 73 E CA 0.892 57.301 56.400 0.014 0.000 0.814 73 E CB 0.197 29.911 29.700 0.023 0.000 0.752 73 E HN 0.472 nan 8.360 nan 0.000 0.466 74 K N 0.662 121.062 120.400 -0.000 0.000 2.103 74 K HA -0.093 4.228 4.320 0.001 0.000 0.204 74 K C 2.037 178.635 176.600 -0.003 0.000 1.052 74 K CA 0.739 57.025 56.287 -0.001 0.000 0.945 74 K CB 0.107 32.606 32.500 -0.000 0.000 0.722 74 K HN 0.025 nan 8.250 nan 0.000 0.443 75 E N 0.994 121.190 120.200 -0.007 0.000 2.150 75 E HA -0.163 4.188 4.350 0.001 0.000 0.193 75 E C 1.992 178.583 176.600 -0.016 0.000 0.985 75 E CA 0.668 57.062 56.400 -0.011 0.000 0.814 75 E CB -0.123 29.567 29.700 -0.017 0.000 0.752 75 E HN 0.125 nan 8.360 nan 0.000 0.466 76 L N 1.054 122.261 121.223 -0.026 0.000 2.093 76 L HA -0.089 4.252 4.340 0.001 0.000 0.208 76 L C 2.139 179.007 176.870 -0.004 0.000 1.085 76 L CA 1.546 56.364 54.840 -0.036 0.000 0.755 76 L CB -0.558 41.466 42.059 -0.058 0.000 0.904 76 L HN -0.095 nan 8.230 nan 0.000 0.435 77 S N -0.495 115.206 115.700 0.002 0.000 2.382 77 S HA -0.131 4.340 4.470 0.001 0.000 0.228 77 S C 1.922 176.539 174.600 0.028 0.000 1.027 77 S CA 1.565 59.772 58.200 0.012 0.000 0.991 77 S CB -0.393 62.807 63.200 0.001 0.000 0.823 77 S HN 0.448 nan 8.310 nan 0.000 0.469 78 L N 0.605 121.840 121.223 0.020 0.000 2.093 78 L HA -0.053 4.287 4.340 0.001 0.000 0.208 78 L C 2.346 179.237 176.870 0.036 0.000 1.085 78 L CA 0.587 55.443 54.840 0.027 0.000 0.755 78 L CB -0.448 41.621 42.059 0.017 0.000 0.904 78 L HN 0.281 nan 8.230 nan 0.000 0.435 79 L N -0.155 121.085 121.223 0.027 0.000 2.046 79 L HA -0.172 4.169 4.340 0.001 0.000 0.208 79 L C 2.729 179.640 176.870 0.068 0.000 1.077 79 L CA 1.658 56.517 54.840 0.032 0.000 0.747 79 L CB -0.542 41.521 42.059 0.007 0.000 0.896 79 L HN 0.080 nan 8.230 nan 0.000 0.432 80 R N -0.405 120.149 120.500 0.091 0.000 2.080 80 R HA -0.224 4.116 4.340 0.001 0.000 0.236 80 R C 2.189 178.605 176.300 0.192 0.000 1.137 80 R CA 1.793 57.999 56.100 0.176 0.000 0.943 80 R CB -0.774 29.636 30.300 0.183 0.000 0.846 80 R HN 0.487 nan 8.270 nan 0.000 0.431 81 N N 0.537 119.318 118.700 0.136 0.000 2.205 81 N HA -0.201 4.539 4.740 0.001 0.000 0.186 81 N C 1.794 177.362 175.510 0.097 0.000 1.015 81 N CA 1.349 54.472 53.050 0.122 0.000 0.862 81 N CB 0.014 38.550 38.487 0.082 0.000 0.986 81 N HN -0.013 nan 8.380 nan 0.000 0.429 82 R N 0.301 120.846 120.500 0.076 0.000 2.080 82 R HA 0.171 4.512 4.340 0.001 0.000 0.222 82 R C 1.233 177.563 176.300 0.049 0.000 1.107 82 R CA 1.388 57.521 56.100 0.054 0.000 0.980 82 R CB 0.083 30.407 30.300 0.040 0.000 0.879 82 R HN 0.043 nan 8.270 nan 0.000 0.439 83 K N -0.413 120.022 120.400 0.059 0.000 2.348 83 K HA 0.257 4.577 4.320 0.001 0.000 0.194 83 K C 0.003 176.621 176.600 0.030 0.000 1.052 83 K CA 0.267 56.578 56.287 0.041 0.000 1.004 83 K CB 0.722 33.249 32.500 0.045 0.000 0.873 83 K HN 0.165 nan 8.250 nan 0.000 0.523 84 L N -0.042 121.223 121.223 0.069 0.000 2.354 84 L HA 0.583 4.924 4.340 0.001 0.000 0.269 84 L C 0.209 177.049 176.870 -0.050 0.000 1.005 84 L CA -1.157 53.682 54.840 -0.002 0.000 0.819 84 L CB 2.059 44.184 42.059 0.110 0.000 1.311 84 L HN -0.100 nan 8.230 nan 0.000 0.423 85 G N 0.773 109.410 108.800 -0.272 0.000 2.482 85 G HA2 0.772 4.732 3.960 0.001 0.000 0.317 85 G HA3 0.772 4.732 3.960 0.001 0.000 0.317 85 G C -1.615 172.994 174.900 -0.485 0.000 1.241 85 G CA -0.311 44.681 45.100 -0.179 0.000 0.967 85 G HN 0.290 nan 8.290 nan 0.000 0.482 86 F N 0.379 120.328 119.950 -0.001 0.000 2.556 86 F HA 0.545 5.072 4.527 -0.000 0.000 0.314 86 F C -0.211 175.459 175.800 -0.218 0.000 1.106 86 F CA -0.898 56.996 58.000 -0.176 0.000 0.911 86 F CB 3.035 41.848 39.000 -0.313 0.000 1.190 86 F HN 0.250 nan 8.300 nan 0.000 0.448 87 V N 4.384 124.218 119.914 -0.132 0.000 2.398 87 V HA 0.355 4.476 4.120 0.001 0.000 0.282 87 V C -0.506 175.577 176.094 -0.018 0.000 1.014 87 V CA -0.799 61.517 62.300 0.027 0.000 0.838 87 V CB 0.545 32.496 31.823 0.213 0.000 1.018 87 V HN 0.519 nan 8.190 nan 0.000 0.432 88 F N 1.319 121.482 119.950 0.356 0.000 2.348 88 F HA 0.340 4.867 4.527 0.000 0.000 0.308 88 F C 1.817 177.803 175.800 0.309 0.000 1.175 88 F CA -0.249 57.973 58.000 0.369 0.000 1.080 88 F CB 0.607 39.901 39.000 0.490 0.000 1.341 88 F HN 0.425 nan 8.300 nan 0.000 0.518 89 Q N 0.031 120.142 119.800 0.518 0.000 2.046 89 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 89 Q C 0.306 176.489 176.000 0.305 0.000 0.975 89 Q CA 1.101 57.111 55.803 0.344 0.000 0.836 89 Q CB -0.055 28.857 28.738 0.290 0.000 0.896 89 Q HN 0.466 nan 8.270 nan 0.000 0.428 90 F N 0.650 120.656 119.950 0.094 0.000 2.389 90 F HA 0.121 4.649 4.527 0.003 0.000 0.337 90 F C 0.990 176.711 175.800 -0.131 0.000 1.112 90 F CA -0.475 57.383 58.000 -0.237 0.000 1.192 90 F CB 0.896 39.488 39.000 -0.680 0.000 1.185 90 F HN 0.176 nan 8.300 nan 0.000 0.552 91 H N 2.932 121.530 119.070 -0.787 0.000 2.457 91 H HA -0.056 4.501 4.556 0.001 0.000 0.294 91 H C 0.313 175.469 175.328 -0.287 0.000 1.064 91 H CA 1.181 56.960 56.048 -0.449 0.000 1.330 91 H CB -1.067 28.433 29.762 -0.437 0.000 1.395 91 H HN 0.614 nan 8.280 nan 0.000 0.541 92 Y N -0.380 119.524 120.300 -0.659 0.000 3.491 92 Y HA -0.208 4.341 4.550 -0.000 0.000 0.215 92 Y C -0.271 175.699 175.900 0.116 0.000 1.219 92 Y CA 0.107 58.173 58.100 -0.057 0.000 1.485 92 Y CB -2.177 36.361 38.460 0.130 0.000 1.450 92 Y HN 0.279 nan 8.280 nan 0.000 0.603 93 L N 0.773 122.193 121.223 0.328 0.000 2.395 93 L HA 0.323 4.663 4.340 0.001 0.000 0.269 93 L C 0.856 177.827 176.870 0.169 0.000 1.133 93 L CA -0.664 54.279 54.840 0.172 0.000 0.812 93 L CB 0.754 42.792 42.059 -0.034 0.000 1.125 93 L HN 0.088 nan 8.230 nan 0.000 0.452 94 I N 4.674 125.317 120.570 0.122 0.000 2.379 94 I HA 0.086 4.257 4.170 0.001 0.000 0.290 94 I C -1.030 175.145 176.117 0.097 0.000 1.063 94 I CA -1.452 59.917 61.300 0.115 0.000 1.351 94 I CB 1.076 39.130 38.000 0.090 0.000 1.410 94 I HN 0.493 nan 8.210 nan 0.000 0.505 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 0.821 178.188 177.300 0.111 0.000 1.148 95 P CA 1.491 64.663 63.100 0.120 0.000 0.828 95 P CB 0.327 32.103 31.700 0.126 0.000 0.783 96 E N -0.570 119.682 120.200 0.086 0.000 2.358 96 E HA 0.067 4.417 4.350 0.001 0.000 0.195 96 E C 0.879 177.518 176.600 0.066 0.000 1.010 96 E CA 0.310 56.754 56.400 0.074 0.000 0.856 96 E CB -0.426 29.308 29.700 0.055 0.000 0.795 96 E HN 0.334 nan 8.360 nan 0.000 0.504 97 L N 1.053 122.311 121.223 0.058 0.000 2.343 97 L HA 0.326 4.666 4.340 0.001 0.000 0.275 97 L C 0.760 177.645 176.870 0.025 0.000 1.056 97 L CA -0.916 53.948 54.840 0.041 0.000 0.804 97 L CB 1.239 43.321 42.059 0.038 0.000 1.203 97 L HN 0.021 nan 8.230 nan 0.000 0.440 98 T N -1.222 113.339 114.554 0.013 0.000 2.726 98 T HA 0.257 4.608 4.350 0.001 0.000 0.294 98 T C 1.246 175.934 174.700 -0.021 0.000 1.013 98 T CA -0.036 62.057 62.100 -0.011 0.000 0.996 98 T CB 1.204 70.065 68.868 -0.011 0.000 1.016 98 T HN 0.659 nan 8.240 nan 0.000 0.529 99 A N 0.567 123.362 122.820 -0.042 0.000 1.883 99 A HA -0.026 4.295 4.320 0.001 0.000 0.217 99 A C 2.208 179.778 177.584 -0.024 0.000 1.186 99 A CA 1.785 53.794 52.037 -0.046 0.000 0.624 99 A CB -1.128 17.834 19.000 -0.063 0.000 0.822 99 A HN 0.834 nan 8.150 nan 0.000 0.444 100 L N 0.133 121.345 121.223 -0.018 0.000 2.017 100 L HA -0.148 4.193 4.340 0.001 0.000 0.208 100 L C 2.198 179.072 176.870 0.007 0.000 1.073 100 L CA 2.465 57.302 54.840 -0.005 0.000 0.745 100 L CB -0.729 41.328 42.059 -0.002 0.000 0.894 100 L HN 0.540 nan 8.230 nan 0.000 0.432 101 E N -0.719 119.486 120.200 0.008 0.000 2.110 101 E HA -0.204 4.147 4.350 0.001 0.000 0.193 101 E C 1.912 178.527 176.600 0.024 0.000 0.988 101 E CA 1.059 57.469 56.400 0.018 0.000 0.804 101 E CB -0.226 29.486 29.700 0.019 0.000 0.745 101 E HN 0.558 nan 8.360 nan 0.000 0.458 102 N N 0.488 119.201 118.700 0.021 0.000 2.188 102 N HA -0.112 4.628 4.740 0.001 0.000 0.184 102 N C 1.912 177.445 175.510 0.038 0.000 1.018 102 N CA 0.862 53.932 53.050 0.032 0.000 0.858 102 N CB 0.084 38.585 38.487 0.023 0.000 0.989 102 N HN 0.023 nan 8.380 nan 0.000 0.426 103 V N 2.590 122.520 119.914 0.026 0.000 2.515 103 V HA -0.153 3.968 4.120 0.001 0.000 0.250 103 V C 2.199 178.316 176.094 0.038 0.000 1.058 103 V CA 1.089 63.407 62.300 0.029 0.000 1.064 103 V CB -0.473 31.358 31.823 0.014 0.000 0.675 103 V HN 0.377 nan 8.190 nan 0.000 0.461 104 I N -2.612 117.978 120.570 0.034 0.000 3.251 104 I HA -0.009 4.161 4.170 0.001 0.000 0.277 104 I C 2.113 178.254 176.117 0.040 0.000 1.268 104 I CA 0.603 61.925 61.300 0.037 0.000 1.449 104 I CB -0.485 37.534 38.000 0.031 0.000 1.083 104 I HN 0.031 nan 8.210 nan 0.000 0.464 105 V N 3.214 123.155 119.914 0.044 0.000 2.250 105 V HA -0.200 3.920 4.120 0.001 0.000 0.250 105 V C 0.263 176.387 176.094 0.050 0.000 1.060 105 V CA 2.843 65.171 62.300 0.047 0.000 1.030 105 V CB -2.174 29.682 31.823 0.054 0.000 0.643 105 V HN 0.461 nan 8.190 nan 0.000 0.445 106 P HA -0.154 nan 4.420 nan 0.000 0.220 106 P C 1.768 179.100 177.300 0.052 0.000 1.148 106 P CA 1.633 64.771 63.100 0.063 0.000 0.803 106 P CB -0.057 31.692 31.700 0.081 0.000 0.782 107 M N -0.873 118.755 119.600 0.046 0.000 2.156 107 M HA -0.054 4.427 4.480 0.001 0.000 0.264 107 M C 2.363 178.683 176.300 0.033 0.000 1.067 107 M CA 1.575 56.898 55.300 0.039 0.000 1.131 107 M CB -0.769 31.853 32.600 0.037 0.000 1.368 107 M HN -0.145 nan 8.290 nan 0.000 0.416 108 L N -0.013 121.229 121.223 0.032 0.000 2.131 108 L HA -0.191 4.150 4.340 0.001 0.000 0.210 108 L C 2.249 179.135 176.870 0.026 0.000 1.092 108 L CA 1.194 56.051 54.840 0.027 0.000 0.759 108 L CB -0.729 41.346 42.059 0.027 0.000 0.903 108 L HN 0.297 nan 8.230 nan 0.000 0.435 109 K N -0.363 120.055 120.400 0.031 0.000 2.280 109 K HA -0.080 4.241 4.320 0.001 0.000 0.202 109 K C 1.769 178.385 176.600 0.027 0.000 1.047 109 K CA 0.903 57.208 56.287 0.029 0.000 0.942 109 K CB -0.000 32.521 32.500 0.035 0.000 0.739 109 K HN 0.260 nan 8.250 nan 0.000 0.457 110 M N -0.635 118.982 119.600 0.028 0.000 2.495 110 M HA 0.100 4.581 4.480 0.001 0.000 0.237 110 M C 0.897 177.208 176.300 0.020 0.000 1.131 110 M CA 0.592 55.907 55.300 0.025 0.000 1.032 110 M CB 0.300 32.916 32.600 0.028 0.000 1.513 110 M HN 0.391 nan 8.290 nan 0.000 0.488 111 G N 1.313 110.124 108.800 0.019 0.000 2.136 111 G HA2 -0.203 3.758 3.960 0.001 0.000 0.242 111 G HA3 -0.203 3.758 3.960 0.001 0.000 0.242 111 G C 0.033 174.942 174.900 0.015 0.000 0.989 111 G CA -0.108 45.002 45.100 0.016 0.000 0.682 111 G HN 0.308 nan 8.290 nan 0.000 0.522 112 K N 0.798 121.208 120.400 0.017 0.000 2.350 112 K HA 0.358 4.678 4.320 0.001 0.000 0.279 112 K C -2.171 174.438 176.600 0.015 0.000 1.027 112 K CA -1.791 54.506 56.287 0.016 0.000 0.969 112 K CB 0.608 33.119 32.500 0.019 0.000 0.954 112 K HN 0.110 nan 8.250 nan 0.000 0.474 113 P HA 0.036 nan 4.420 nan 0.000 0.266 113 P C 0.623 177.931 177.300 0.013 0.000 1.195 113 P CA 0.024 63.131 63.100 0.011 0.000 0.768 113 P CB 0.599 32.304 31.700 0.009 0.000 0.838 114 K N 2.866 123.274 120.400 0.014 0.000 2.103 114 K HA -0.214 4.106 4.320 0.001 0.000 0.207 114 K C 1.831 178.440 176.600 0.015 0.000 1.048 114 K CA 1.829 58.125 56.287 0.015 0.000 0.930 114 K CB -0.165 32.344 32.500 0.014 0.000 0.716 114 K HN 0.539 nan 8.250 nan 0.000 0.444 115 K N 1.544 121.951 120.400 0.012 0.000 2.001 115 K HA -0.239 4.081 4.320 0.001 0.000 0.214 115 K C 2.038 178.645 176.600 0.012 0.000 1.050 115 K CA 2.119 58.413 56.287 0.011 0.000 0.934 115 K CB -0.512 31.992 32.500 0.007 0.000 0.718 115 K HN 0.309 nan 8.250 nan 0.000 0.443 116 E N 1.019 121.225 120.200 0.010 0.000 2.150 116 E HA -0.111 4.239 4.350 0.001 0.000 0.193 116 E C 2.164 178.774 176.600 0.018 0.000 0.985 116 E CA 0.852 57.258 56.400 0.010 0.000 0.814 116 E CB -0.240 29.463 29.700 0.005 0.000 0.752 116 E HN 0.423 nan 8.360 nan 0.000 0.466 117 A N 2.169 125.002 122.820 0.021 0.000 1.877 117 A HA -0.184 4.137 4.320 0.001 0.000 0.216 117 A C 2.131 179.734 177.584 0.032 0.000 1.186 117 A CA 1.704 53.757 52.037 0.028 0.000 0.620 117 A CB -0.375 18.641 19.000 0.026 0.000 0.822 117 A HN 0.148 nan 8.150 nan 0.000 0.443 118 K N -0.514 119.902 120.400 0.027 0.000 2.097 118 K HA -0.118 4.202 4.320 0.001 0.000 0.206 118 K C 1.930 178.551 176.600 0.035 0.000 1.049 118 K CA 1.247 57.551 56.287 0.027 0.000 0.933 118 K CB -0.091 32.421 32.500 0.020 0.000 0.717 118 K HN 0.383 nan 8.250 nan 0.000 0.442 119 E N 0.645 120.865 120.200 0.033 0.000 2.077 119 E HA -0.187 4.163 4.350 0.001 0.000 0.193 119 E C 1.995 178.639 176.600 0.072 0.000 0.989 119 E CA 1.072 57.496 56.400 0.040 0.000 0.800 119 E CB -0.090 29.622 29.700 0.020 0.000 0.746 119 E HN 0.251 nan 8.360 nan 0.000 0.452 120 R N 0.267 120.810 120.500 0.072 0.000 2.115 120 R HA -0.059 4.282 4.340 0.001 0.000 0.226 120 R C 2.321 178.713 176.300 0.154 0.000 1.100 120 R CA 1.289 57.467 56.100 0.129 0.000 0.980 120 R CB -0.382 29.974 30.300 0.092 0.000 0.875 120 R HN 0.181 nan 8.270 nan 0.000 0.445 121 G N 0.661 109.512 108.800 0.085 0.000 2.418 121 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 121 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 121 G C 1.238 176.162 174.900 0.040 0.000 1.158 121 G CA 0.897 46.029 45.100 0.053 0.000 0.771 121 G HN 0.537 nan 8.290 nan 0.000 0.545 122 E N -0.717 119.516 120.200 0.054 0.000 2.106 122 E HA -0.203 4.147 4.350 0.001 0.000 0.192 122 E C 2.053 178.686 176.600 0.055 0.000 0.984 122 E CA 0.901 57.325 56.400 0.040 0.000 0.806 122 E CB -0.380 29.347 29.700 0.045 0.000 0.750 122 E HN 0.496 nan 8.360 nan 0.000 0.458 123 Y N 1.373 121.667 120.300 -0.011 0.000 2.097 123 Y HA -0.224 4.326 4.550 -0.001 0.000 0.282 123 Y C 1.854 177.745 175.900 -0.015 0.000 1.152 123 Y CA 1.912 60.005 58.100 -0.012 0.000 1.136 123 Y CB -0.502 37.952 38.460 -0.010 0.000 0.975 123 Y HN 0.041 nan 8.280 nan 0.000 0.498 124 L N -0.385 120.674 121.223 -0.274 0.000 2.012 124 L HA -0.262 4.079 4.340 0.001 0.000 0.210 124 L C 2.605 179.326 176.870 -0.249 0.000 1.073 124 L CA 1.567 56.198 54.840 -0.349 0.000 0.748 124 L CB -0.748 41.240 42.059 -0.117 0.000 0.891 124 L HN 0.300 nan 8.230 nan 0.000 0.431 125 L N -1.080 120.060 121.223 -0.140 0.000 2.083 125 L HA -0.183 4.157 4.340 0.001 0.000 0.209 125 L C 2.698 179.496 176.870 -0.120 0.000 1.083 125 L CA 0.967 55.741 54.840 -0.109 0.000 0.752 125 L CB -0.417 41.602 42.059 -0.066 0.000 0.899 125 L HN 0.196 nan 8.230 nan 0.000 0.433 126 S N -0.676 114.949 115.700 -0.123 0.000 2.368 126 S HA -0.145 4.326 4.470 0.001 0.000 0.224 126 S C 1.847 176.365 174.600 -0.138 0.000 1.029 126 S CA 0.967 59.107 58.200 -0.100 0.000 0.988 126 S CB -0.146 63.022 63.200 -0.054 0.000 0.838 126 S HN 0.384 nan 8.310 nan 0.000 0.462 127 E N 1.125 121.180 120.200 -0.242 0.000 2.153 127 E HA 0.004 4.355 4.350 0.001 0.000 0.194 127 E C 1.338 177.836 176.600 -0.170 0.000 0.988 127 E CA 0.650 56.907 56.400 -0.238 0.000 0.811 127 E CB -0.191 29.263 29.700 -0.410 0.000 0.746 127 E HN 0.480 nan 8.360 nan 0.000 0.466 128 L N -0.075 121.048 121.223 -0.166 0.000 2.653 128 L HA 0.193 4.534 4.340 0.001 0.000 0.232 128 L C 0.995 177.801 176.870 -0.106 0.000 1.169 128 L CA 0.193 54.953 54.840 -0.134 0.000 0.951 128 L CB -0.177 41.800 42.059 -0.138 0.000 1.181 128 L HN 0.138 nan 8.230 nan 0.000 0.460 129 G N 0.736 109.480 108.800 -0.093 0.000 2.160 129 G HA2 -0.286 3.674 3.960 0.001 0.000 0.251 129 G HA3 -0.286 3.674 3.960 0.001 0.000 0.251 129 G C 0.383 175.242 174.900 -0.068 0.000 1.008 129 G CA 0.167 45.223 45.100 -0.073 0.000 0.724 129 G HN 0.401 nan 8.290 nan 0.000 0.514 130 L N 0.010 121.189 121.223 -0.073 0.000 3.202 130 L HA 0.349 4.689 4.340 0.001 0.000 0.278 130 L C 2.261 179.096 176.870 -0.057 0.000 1.268 130 L CA 0.285 55.085 54.840 -0.066 0.000 1.034 130 L CB 0.341 42.356 42.059 -0.074 0.000 1.407 130 L HN 0.216 nan 8.230 nan 0.000 0.581 131 G N 0.426 109.195 108.800 -0.052 0.000 2.498 131 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 131 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 131 G C 0.983 175.864 174.900 -0.031 0.000 1.119 131 G CA 0.991 46.068 45.100 -0.038 0.000 0.766 131 G HN 0.565 nan 8.290 nan 0.000 0.552 132 D N -0.443 119.936 120.400 -0.035 0.000 2.349 132 D HA 0.064 4.704 4.640 0.001 0.000 0.214 132 D C 1.115 177.392 176.300 -0.039 0.000 1.063 132 D CA 0.068 54.049 54.000 -0.032 0.000 0.847 132 D CB 0.078 40.860 40.800 -0.030 0.000 0.933 132 D HN 0.237 nan 8.370 nan 0.000 0.513 133 K N 0.619 120.992 120.400 -0.046 0.000 2.792 133 K HA 0.293 4.614 4.320 0.001 0.000 0.207 133 K C 1.359 177.925 176.600 -0.056 0.000 1.103 133 K CA -0.153 56.100 56.287 -0.057 0.000 1.048 133 K CB 0.915 33.373 32.500 -0.070 0.000 0.777 133 K HN -0.008 nan 8.250 nan 0.000 0.468 134 L N 0.616 121.814 121.223 -0.042 0.000 2.079 134 L HA -0.183 4.157 4.340 0.001 0.000 0.210 134 L C 2.071 178.921 176.870 -0.034 0.000 1.081 134 L CA 1.672 56.492 54.840 -0.034 0.000 0.752 134 L CB -0.469 41.578 42.059 -0.021 0.000 0.896 134 L HN 0.237 nan 8.230 nan 0.000 0.433 135 S N -1.723 113.955 115.700 -0.035 0.000 2.577 135 S HA 0.142 4.612 4.470 0.001 0.000 0.219 135 S C 0.822 175.390 174.600 -0.053 0.000 0.962 135 S CA -0.533 57.647 58.200 -0.032 0.000 0.921 135 S CB -0.006 63.181 63.200 -0.021 0.000 0.789 135 S HN 0.143 nan 8.310 nan 0.000 0.497 136 R N 2.399 122.851 120.500 -0.080 0.000 2.438 136 R HA 0.397 4.737 4.340 0.001 0.000 0.287 136 R C 0.043 176.255 176.300 -0.146 0.000 1.077 136 R CA 0.055 56.074 56.100 -0.134 0.000 1.034 136 R CB 0.500 30.711 30.300 -0.149 0.000 0.993 136 R HN 0.411 nan 8.270 nan 0.000 0.459 137 K N 3.095 123.365 120.400 -0.215 0.000 2.087 137 K HA 0.199 4.519 4.320 0.001 0.000 0.255 137 K C -1.540 174.926 176.600 -0.223 0.000 0.988 137 K CA -1.812 54.384 56.287 -0.151 0.000 0.915 137 K CB 0.637 33.132 32.500 -0.009 0.000 1.043 137 K HN 0.128 nan 8.250 nan 0.000 0.457 138 P HA -0.230 nan 4.420 nan 0.000 0.216 138 P C 0.910 178.148 177.300 -0.104 0.000 1.154 138 P CA 1.500 64.514 63.100 -0.143 0.000 0.865 138 P CB -0.108 31.526 31.700 -0.111 0.000 0.789 139 Y N -0.205 120.071 120.300 -0.040 0.000 2.483 139 Y HA -0.023 4.528 4.550 0.002 0.000 0.291 139 Y C 1.259 177.147 175.900 -0.020 0.000 1.143 139 Y CA 0.806 58.897 58.100 -0.015 0.000 1.289 139 Y CB -1.435 37.027 38.460 0.004 0.000 0.983 139 Y HN 0.056 nan 8.280 nan 0.000 0.556 140 E N 0.899 120.733 120.200 -0.611 0.000 2.474 140 E HA 0.263 4.614 4.350 0.001 0.000 0.195 140 E C -0.356 176.106 176.600 -0.231 0.000 1.039 140 E CA -0.097 56.022 56.400 -0.468 0.000 0.881 140 E CB 0.286 29.624 29.700 -0.603 0.000 0.970 140 E HN 0.421 nan 8.360 nan 0.000 0.486 141 L N 1.064 122.177 121.223 -0.183 0.000 2.342 141 L HA 0.321 4.661 4.340 0.001 0.000 0.271 141 L C 0.533 177.350 176.870 -0.088 0.000 1.008 141 L CA -0.977 53.783 54.840 -0.134 0.000 0.818 141 L CB 1.784 43.747 42.059 -0.159 0.000 1.296 141 L HN -0.016 nan 8.230 nan 0.000 0.427 142 S N 0.565 116.226 115.700 -0.064 0.000 2.624 142 S HA 0.225 4.696 4.470 0.001 0.000 0.263 142 S C 1.223 175.805 174.600 -0.030 0.000 1.287 142 S CA -0.081 58.100 58.200 -0.032 0.000 0.990 142 S CB 1.335 64.521 63.200 -0.024 0.000 0.950 142 S HN 0.795 nan 8.310 nan 0.000 0.561 143 G N 0.579 109.383 108.800 0.006 0.000 2.440 143 G HA2 -0.046 3.914 3.960 0.001 0.000 0.218 143 G HA3 -0.046 3.914 3.960 0.001 0.000 0.218 143 G C 1.357 176.263 174.900 0.010 0.000 1.154 143 G CA 0.668 45.786 45.100 0.030 0.000 0.767 143 G HN 1.020 nan 8.290 nan 0.000 0.552 144 G N 0.407 109.205 108.800 -0.003 0.000 2.408 144 G HA2 -0.084 3.877 3.960 0.001 0.000 0.217 144 G HA3 -0.084 3.877 3.960 0.001 0.000 0.217 144 G C 1.638 176.512 174.900 -0.043 0.000 1.150 144 G CA 1.041 46.130 45.100 -0.018 0.000 0.776 144 G HN 0.540 nan 8.290 nan 0.000 0.542 145 E N 0.094 120.261 120.200 -0.055 0.000 2.107 145 E HA -0.100 4.250 4.350 0.001 0.000 0.191 145 E C 2.623 179.167 176.600 -0.094 0.000 0.982 145 E CA 0.732 57.087 56.400 -0.075 0.000 0.809 145 E CB -0.109 29.542 29.700 -0.081 0.000 0.756 145 E HN 0.501 nan 8.360 nan 0.000 0.459 146 Q N 0.385 120.118 119.800 -0.113 0.000 2.084 146 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 146 Q C 2.278 178.225 176.000 -0.087 0.000 0.978 146 Q CA 1.012 56.708 55.803 -0.179 0.000 0.844 146 Q CB 0.037 28.591 28.738 -0.305 0.000 0.898 146 Q HN 0.165 nan 8.270 nan 0.000 0.426 147 Q N 0.380 120.164 119.800 -0.028 0.000 2.124 147 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 147 Q C 1.913 177.893 176.000 -0.032 0.000 0.977 147 Q CA 1.307 57.116 55.803 0.009 0.000 0.850 147 Q CB -0.102 28.649 28.738 0.022 0.000 0.901 147 Q HN 0.329 nan 8.270 nan 0.000 0.429 148 R N -0.400 120.059 120.500 -0.068 0.000 2.115 148 R HA -0.048 4.292 4.340 0.001 0.000 0.230 148 R C 2.299 178.555 176.300 -0.074 0.000 1.111 148 R CA 0.883 56.928 56.100 -0.092 0.000 0.976 148 R CB -0.076 30.164 30.300 -0.100 0.000 0.870 148 R HN 0.061 nan 8.270 nan 0.000 0.445 149 V N 0.761 120.636 119.914 -0.065 0.000 2.427 149 V HA -0.206 3.914 4.120 0.001 0.000 0.248 149 V C 2.392 178.478 176.094 -0.013 0.000 1.051 149 V CA 1.897 64.166 62.300 -0.052 0.000 1.048 149 V CB -0.577 31.203 31.823 -0.071 0.000 0.666 149 V HN 0.375 nan 8.190 nan 0.000 0.456 150 A N -0.094 122.733 122.820 0.012 0.000 1.933 150 A HA -0.150 4.171 4.320 0.001 0.000 0.218 150 A C 2.172 179.795 177.584 0.065 0.000 1.175 150 A CA 1.751 53.832 52.037 0.074 0.000 0.628 150 A CB -0.492 18.584 19.000 0.127 0.000 0.814 150 A HN 0.522 nan 8.150 nan 0.000 0.444 151 I N -0.434 120.146 120.570 0.017 0.000 2.252 151 I HA -0.227 3.944 4.170 0.001 0.000 0.245 151 I C 2.967 179.077 176.117 -0.012 0.000 1.102 151 I CA 0.914 62.213 61.300 -0.001 0.000 1.385 151 I CB -0.360 37.577 38.000 -0.105 0.000 1.064 151 I HN 0.344 nan 8.210 nan 0.000 0.414 152 A N 0.892 123.691 122.820 -0.034 0.000 1.908 152 A HA -0.266 4.055 4.320 0.001 0.000 0.218 152 A C 2.447 180.031 177.584 0.001 0.000 1.181 152 A CA 1.900 53.914 52.037 -0.038 0.000 0.627 152 A CB -0.688 18.280 19.000 -0.053 0.000 0.818 152 A HN 0.364 nan 8.150 nan 0.000 0.445 153 R N -0.440 120.075 120.500 0.025 0.000 2.096 153 R HA -0.067 4.274 4.340 0.001 0.000 0.235 153 R C 2.207 178.548 176.300 0.069 0.000 1.127 153 R CA 1.333 57.466 56.100 0.054 0.000 0.968 153 R CB -0.380 29.966 30.300 0.077 0.000 0.861 153 R HN 0.434 nan 8.270 nan 0.000 0.440 154 A N 0.639 123.501 122.820 0.070 0.000 2.015 154 A HA -0.058 4.262 4.320 0.001 0.000 0.219 154 A C 1.914 179.515 177.584 0.030 0.000 1.163 154 A CA 0.946 53.023 52.037 0.066 0.000 0.646 154 A CB -0.205 18.830 19.000 0.058 0.000 0.806 154 A HN 0.355 nan 8.150 nan 0.000 0.448 155 L N -1.168 120.068 121.223 0.020 0.000 2.592 155 L HA 0.123 4.463 4.340 0.001 0.000 0.227 155 L C 2.661 179.549 176.870 0.031 0.000 1.127 155 L CA 0.321 55.168 54.840 0.011 0.000 0.884 155 L CB -0.345 41.712 42.059 -0.003 0.000 1.065 155 L HN 0.383 nan 8.230 nan 0.000 0.457 156 A N 1.185 124.029 122.820 0.041 0.000 1.896 156 A HA -0.242 4.078 4.320 0.001 0.000 0.220 156 A C 1.594 179.209 177.584 0.051 0.000 1.206 156 A CA 2.117 54.184 52.037 0.051 0.000 0.647 156 A CB -0.417 18.616 19.000 0.055 0.000 0.828 156 A HN 0.494 nan 8.150 nan 0.000 0.455 157 N N -0.273 118.454 118.700 0.045 0.000 2.321 157 N HA 0.149 4.890 4.740 0.001 0.000 0.242 157 N C -0.432 175.094 175.510 0.028 0.000 1.141 157 N CA 0.345 53.417 53.050 0.038 0.000 0.864 157 N CB 0.208 38.720 38.487 0.041 0.000 1.100 157 N HN 0.648 nan 8.380 nan 0.000 0.510 158 E N 1.226 121.442 120.200 0.027 0.000 2.332 158 E HA -0.152 4.199 4.350 0.001 0.000 0.162 158 E C -2.257 174.341 176.600 -0.004 0.000 1.637 158 E CA -0.258 56.151 56.400 0.014 0.000 0.654 158 E CB -0.203 29.507 29.700 0.017 0.000 1.072 158 E HN 0.260 nan 8.360 nan 0.000 0.336 159 P HA -0.014 nan 4.420 nan 0.000 0.272 159 P C 1.052 178.313 177.300 -0.065 0.000 1.223 159 P CA 0.159 63.234 63.100 -0.041 0.000 0.784 159 P CB 0.511 32.169 31.700 -0.069 0.000 0.923 160 I N -1.085 119.447 120.570 -0.064 0.000 3.059 160 I HA 0.182 4.353 4.170 0.001 0.000 0.270 160 I C 0.388 176.424 176.117 -0.136 0.000 1.238 160 I CA 0.801 62.057 61.300 -0.074 0.000 1.478 160 I CB 0.011 37.986 38.000 -0.042 0.000 1.097 160 I HN 0.070 nan 8.210 nan 0.000 0.455 161 L N 1.977 123.082 121.223 -0.196 0.000 2.482 161 L HA 0.570 4.911 4.340 0.001 0.000 0.263 161 L C -1.507 175.068 176.870 -0.492 0.000 0.957 161 L CA -0.709 53.907 54.840 -0.372 0.000 0.836 161 L CB 2.530 44.333 42.059 -0.427 0.000 1.324 161 L HN 0.171 nan 8.230 nan 0.000 0.406 162 L N 3.977 124.847 121.223 -0.590 0.000 2.333 162 L HA 0.587 4.927 4.340 0.001 0.000 0.280 162 L C -1.435 174.999 176.870 -0.726 0.000 1.004 162 L CA -0.380 54.133 54.840 -0.546 0.000 0.820 162 L CB 1.499 43.343 42.059 -0.358 0.000 1.247 162 L HN 0.476 nan 8.230 nan 0.000 0.416 163 F N 4.002 123.653 119.950 -0.498 0.000 2.420 163 F HA 0.682 5.209 4.527 0.000 0.000 0.342 163 F C 0.454 176.068 175.800 -0.310 0.000 1.113 163 F CA -0.402 57.371 58.000 -0.379 0.000 1.059 163 F CB 1.930 40.700 39.000 -0.383 0.000 1.128 163 F HN 0.490 nan 8.300 nan 0.000 0.475 164 A N 2.429 125.202 122.820 -0.079 0.000 2.353 164 A HA 0.532 4.852 4.320 0.001 0.000 0.299 164 A C -1.525 176.080 177.584 0.034 0.000 1.089 164 A CA -0.608 51.375 52.037 -0.090 0.000 0.736 164 A CB 0.947 19.761 19.000 -0.312 0.000 1.195 164 A HN 0.561 nan 8.150 nan 0.000 0.447 165 D N 2.257 122.731 120.400 0.124 0.000 2.460 165 D HA 0.379 5.019 4.640 0.001 0.000 0.232 165 D C 0.145 176.590 176.300 0.241 0.000 1.079 165 D CA 0.195 54.326 54.000 0.219 0.000 0.864 165 D CB 0.779 41.828 40.800 0.415 0.000 1.048 165 D HN 0.666 nan 8.370 nan 0.000 0.523 166 E N 3.222 123.530 120.200 0.181 0.000 2.183 166 E HA -0.182 4.169 4.350 0.001 0.000 0.196 166 E C -1.626 175.103 176.600 0.215 0.000 1.364 166 E CA 0.461 56.974 56.400 0.188 0.000 0.700 166 E CB -0.201 29.632 29.700 0.220 0.000 1.106 166 E HN 0.421 nan 8.360 nan 0.000 0.347 167 P HA -0.212 nan 4.420 nan 0.000 0.221 167 P C 0.901 178.343 177.300 0.237 0.000 1.145 167 P CA 2.022 65.289 63.100 0.279 0.000 0.795 167 P CB 0.031 31.986 31.700 0.424 0.000 0.775 168 T N -5.508 109.165 114.554 0.200 0.000 3.134 168 T HA 0.316 4.666 4.350 0.001 0.000 0.260 168 T C 1.923 176.701 174.700 0.130 0.000 1.027 168 T CA 0.342 62.530 62.100 0.146 0.000 0.913 168 T CB -0.754 68.187 68.868 0.121 0.000 1.046 168 T HN 0.009 nan 8.240 nan 0.000 0.553 169 G N 2.434 111.329 108.800 0.157 0.000 2.469 169 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 169 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 169 G C 1.358 176.340 174.900 0.137 0.000 1.136 169 G CA 0.725 45.923 45.100 0.162 0.000 0.759 169 G HN 0.664 nan 8.290 nan 0.000 0.562 170 N N -0.507 118.273 118.700 0.133 0.000 2.336 170 N HA 0.251 4.991 4.740 0.001 0.000 0.189 170 N C -0.022 175.544 175.510 0.094 0.000 1.113 170 N CA -0.434 52.685 53.050 0.116 0.000 0.858 170 N CB 0.315 38.884 38.487 0.137 0.000 0.970 170 N HN 0.231 nan 8.380 nan 0.000 0.471 171 L N 1.133 122.408 121.223 0.086 0.000 2.343 171 L HA 0.297 4.638 4.340 0.001 0.000 0.275 171 L C 0.087 176.988 176.870 0.052 0.000 1.056 171 L CA -1.143 53.735 54.840 0.063 0.000 0.804 171 L CB 0.807 42.899 42.059 0.056 0.000 1.203 171 L HN 0.109 nan 8.230 nan 0.000 0.440 172 D N -0.245 120.179 120.400 0.039 0.000 2.393 172 D HA 0.023 4.664 4.640 0.001 0.000 0.246 172 D C 1.149 177.465 176.300 0.027 0.000 1.275 172 D CA -0.133 53.886 54.000 0.032 0.000 0.979 172 D CB 0.453 41.268 40.800 0.024 0.000 1.101 172 D HN 0.554 nan 8.370 nan 0.000 0.505 173 S N -0.755 114.958 115.700 0.022 0.000 2.383 173 S HA -0.214 4.257 4.470 0.001 0.000 0.229 173 S C 2.012 176.619 174.600 0.012 0.000 1.030 173 S CA 1.006 59.216 58.200 0.017 0.000 1.002 173 S CB -1.053 62.155 63.200 0.014 0.000 0.829 173 S HN 0.661 nan 8.310 nan 0.000 0.467 174 A N 2.941 125.766 122.820 0.008 0.000 1.873 174 A HA -0.067 4.253 4.320 0.001 0.000 0.215 174 A C 2.195 179.778 177.584 -0.002 0.000 1.186 174 A CA 1.544 53.582 52.037 0.002 0.000 0.616 174 A CB -0.820 18.180 19.000 -0.001 0.000 0.823 174 A HN 0.570 nan 8.150 nan 0.000 0.442 175 N N -0.551 118.149 118.700 0.001 0.000 2.396 175 N HA -0.071 4.670 4.740 0.001 0.000 0.180 175 N C 1.566 177.075 175.510 -0.001 0.000 1.028 175 N CA 1.515 54.562 53.050 -0.006 0.000 0.893 175 N CB -0.388 38.098 38.487 -0.001 0.000 0.967 175 N HN 0.478 nan 8.380 nan 0.000 0.440 176 T N 0.919 115.482 114.554 0.015 0.000 2.777 176 T HA -0.093 4.258 4.350 0.001 0.000 0.266 176 T C 1.918 176.632 174.700 0.023 0.000 1.040 176 T CA 0.989 63.107 62.100 0.030 0.000 1.141 176 T CB 0.142 69.030 68.868 0.034 0.000 0.868 176 T HN 0.278 nan 8.240 nan 0.000 0.444 177 K N 0.887 121.294 120.400 0.011 0.000 2.057 177 K HA -0.045 4.276 4.320 0.001 0.000 0.206 177 K C 2.509 179.105 176.600 -0.006 0.000 1.050 177 K CA 0.990 57.282 56.287 0.009 0.000 0.935 177 K CB -0.054 32.448 32.500 0.004 0.000 0.715 177 K HN 0.116 nan 8.250 nan 0.000 0.439 178 R N 0.309 120.795 120.500 -0.023 0.000 2.081 178 R HA -0.111 4.229 4.340 0.001 0.000 0.235 178 R C 2.047 178.292 176.300 -0.090 0.000 1.131 178 R CA 1.557 57.628 56.100 -0.048 0.000 0.960 178 R CB -0.160 30.109 30.300 -0.052 0.000 0.856 178 R HN 0.066 nan 8.270 nan 0.000 0.436 179 V N 0.825 120.677 119.914 -0.104 0.000 2.358 179 V HA -0.253 3.868 4.120 0.001 0.000 0.246 179 V C 2.432 178.395 176.094 -0.218 0.000 1.047 179 V CA 1.456 63.617 62.300 -0.231 0.000 1.035 179 V CB -0.318 31.403 31.823 -0.170 0.000 0.658 179 V HN 0.356 nan 8.190 nan 0.000 0.452 180 M N -0.340 119.272 119.600 0.019 0.000 2.159 180 M HA -0.151 4.329 4.480 0.001 0.000 0.263 180 M C 1.954 178.334 176.300 0.134 0.000 1.063 180 M CA 1.579 56.991 55.300 0.186 0.000 1.110 180 M CB -1.364 31.326 32.600 0.150 0.000 1.374 180 M HN 0.346 nan 8.290 nan 0.000 0.411 181 D N 0.327 120.748 120.400 0.035 0.000 2.144 181 D HA -0.063 4.577 4.640 0.001 0.000 0.199 181 D C 2.152 178.450 176.300 -0.003 0.000 0.984 181 D CA 1.018 55.034 54.000 0.026 0.000 0.834 181 D CB -0.162 40.636 40.800 -0.003 0.000 0.955 181 D HN 0.363 nan 8.370 nan 0.000 0.465 182 I N 0.129 120.640 120.570 -0.098 0.000 2.226 182 I HA -0.263 3.908 4.170 0.001 0.000 0.245 182 I C 2.027 178.083 176.117 -0.103 0.000 1.100 182 I CA 0.713 61.915 61.300 -0.163 0.000 1.374 182 I CB -0.150 37.661 38.000 -0.315 0.000 1.057 182 I HN -0.107 nan 8.210 nan 0.000 0.413 183 F N 0.775 120.712 119.950 -0.021 0.000 2.134 183 F HA -0.169 4.359 4.527 0.001 0.000 0.299 183 F C 2.306 178.067 175.800 -0.065 0.000 1.097 183 F CA 1.252 59.201 58.000 -0.084 0.000 1.264 183 F CB -0.953 38.032 39.000 -0.025 0.000 1.001 183 F HN -0.040 nan 8.300 nan 0.000 0.479 184 L N -0.269 121.116 121.223 0.270 0.000 2.083 184 L HA -0.234 4.107 4.340 0.001 0.000 0.209 184 L C 2.508 179.442 176.870 0.107 0.000 1.083 184 L CA 1.505 56.479 54.840 0.223 0.000 0.752 184 L CB -0.622 41.549 42.059 0.187 0.000 0.899 184 L HN 0.091 nan 8.230 nan 0.000 0.433 185 K N 0.800 121.237 120.400 0.062 0.000 2.057 185 K HA -0.149 4.171 4.320 0.001 0.000 0.206 185 K C 2.109 178.716 176.600 0.011 0.000 1.050 185 K CA 1.209 57.512 56.287 0.027 0.000 0.935 185 K CB -0.035 32.465 32.500 -0.000 0.000 0.715 185 K HN 0.197 nan 8.250 nan 0.000 0.439 186 I N 1.364 121.933 120.570 -0.001 0.000 2.226 186 I HA -0.292 3.879 4.170 0.001 0.000 0.245 186 I C 2.204 178.292 176.117 -0.048 0.000 1.100 186 I CA 1.343 62.628 61.300 -0.024 0.000 1.374 186 I CB -0.372 37.620 38.000 -0.013 0.000 1.057 186 I HN 0.322 nan 8.210 nan 0.000 0.413 187 N N 0.981 119.638 118.700 -0.072 0.000 2.188 187 N HA -0.198 4.542 4.740 0.001 0.000 0.184 187 N C 1.729 177.254 175.510 0.025 0.000 1.018 187 N CA 1.318 54.323 53.050 -0.074 0.000 0.858 187 N CB 0.001 38.425 38.487 -0.105 0.000 0.989 187 N HN 0.271 nan 8.380 nan 0.000 0.426 188 E N -1.105 119.125 120.200 0.049 0.000 2.265 188 E HA -0.055 4.295 4.350 0.001 0.000 0.196 188 E C 1.410 178.030 176.600 0.033 0.000 0.996 188 E CA 0.823 57.258 56.400 0.059 0.000 0.832 188 E CB -0.201 29.534 29.700 0.057 0.000 0.756 188 E HN 0.502 nan 8.360 nan 0.000 0.491 189 G N -0.529 108.281 108.800 0.016 0.000 2.920 189 G HA2 0.104 4.064 3.960 0.001 0.000 0.208 189 G HA3 0.104 4.064 3.960 0.001 0.000 0.208 189 G C 1.012 175.914 174.900 0.002 0.000 1.159 189 G CA 0.349 45.456 45.100 0.010 0.000 0.784 189 G HN 0.398 nan 8.290 nan 0.000 0.535 190 G N -1.128 107.672 108.800 -0.000 0.000 2.195 190 G HA2 -0.240 3.720 3.960 0.001 0.000 0.224 190 G HA3 -0.240 3.720 3.960 0.001 0.000 0.224 190 G C 0.371 175.251 174.900 -0.033 0.000 0.990 190 G CA 0.190 45.286 45.100 -0.008 0.000 0.639 190 G HN 0.558 nan 8.290 nan 0.000 0.514 191 T N 2.514 117.033 114.554 -0.059 0.000 2.794 191 T HA 0.536 4.886 4.350 0.001 0.000 0.296 191 T C 0.645 175.250 174.700 -0.159 0.000 0.949 191 T CA 0.471 62.507 62.100 -0.106 0.000 1.101 191 T CB 1.417 70.215 68.868 -0.118 0.000 0.905 191 T HN 0.326 nan 8.240 nan 0.000 0.516 192 S N 3.219 118.817 115.700 -0.171 0.000 2.564 192 S HA 0.456 4.926 4.470 0.001 0.000 0.278 192 S C 0.123 174.511 174.600 -0.354 0.000 1.333 192 S CA -0.581 57.497 58.200 -0.203 0.000 1.048 192 S CB 0.206 63.308 63.200 -0.164 0.000 0.900 192 S HN 0.506 nan 8.310 nan 0.000 0.505 193 I N 1.982 122.307 120.570 -0.407 0.000 2.619 193 I HA 0.396 4.567 4.170 0.001 0.000 0.292 193 I C -1.142 174.761 176.117 -0.356 0.000 1.100 193 I CA -0.851 60.112 61.300 -0.562 0.000 1.043 193 I CB 2.149 39.548 38.000 -1.003 0.000 1.239 193 I HN 0.246 nan 8.210 nan 0.000 0.420 194 V N 6.455 126.135 119.914 -0.390 0.000 2.376 194 V HA 0.461 4.581 4.120 0.001 0.000 0.287 194 V C -0.309 175.740 176.094 -0.075 0.000 1.015 194 V CA -0.422 61.788 62.300 -0.150 0.000 0.834 194 V CB 1.674 33.439 31.823 -0.097 0.000 1.001 194 V HN 0.706 nan 8.190 nan 0.000 0.428 195 M N 5.834 125.438 119.600 0.006 0.000 2.253 195 M HA 0.654 5.134 4.480 0.001 0.000 0.314 195 M C -1.606 174.710 176.300 0.027 0.000 1.019 195 M CA -0.473 54.825 55.300 -0.004 0.000 0.932 195 M CB 1.894 34.497 32.600 0.005 0.000 1.606 195 M HN 0.407 nan 8.290 nan 0.000 0.430 196 V N 3.800 123.738 119.914 0.040 0.000 2.509 196 V HA 0.688 4.808 4.120 0.001 0.000 0.284 196 V C 0.013 176.141 176.094 0.057 0.000 1.047 196 V CA -0.008 62.319 62.300 0.045 0.000 0.952 196 V CB 1.677 33.525 31.823 0.043 0.000 0.988 196 V HN 0.952 nan 8.190 nan 0.000 0.469 197 T N 2.329 116.913 114.554 0.049 0.000 2.886 197 T HA 0.304 4.655 4.350 0.001 0.000 0.330 197 T C 0.117 174.848 174.700 0.052 0.000 1.488 197 T CA -0.456 61.669 62.100 0.041 0.000 1.054 197 T CB 1.183 70.037 68.868 -0.024 0.000 1.348 197 T HN 0.910 nan 8.240 nan 0.000 0.489 198 H N 1.402 120.491 119.070 0.032 0.000 2.586 198 H HA 0.367 4.924 4.556 0.001 0.000 0.273 198 H C -0.435 174.905 175.328 0.019 0.000 0.997 198 H CA -0.317 55.745 56.048 0.024 0.000 1.177 198 H CB 0.561 30.340 29.762 0.029 0.000 1.471 198 H HN 0.349 nan 8.280 nan 0.000 0.538 199 E N 2.329 122.284 120.200 -0.408 0.000 2.044 199 E HA 0.175 4.526 4.350 0.001 0.000 0.282 199 E C 0.688 177.210 176.600 -0.130 0.000 1.031 199 E CA -0.285 55.938 56.400 -0.295 0.000 0.824 199 E CB 1.370 30.882 29.700 -0.313 0.000 1.076 199 E HN 0.428 nan 8.360 nan 0.000 0.395 200 R N 1.845 122.300 120.500 -0.074 0.000 2.127 200 R HA -0.163 4.177 4.340 0.001 0.000 0.238 200 R C 1.408 177.672 176.300 -0.061 0.000 1.134 200 R CA 1.298 57.367 56.100 -0.052 0.000 0.975 200 R CB 0.168 30.452 30.300 -0.027 0.000 0.865 200 R HN 0.505 nan 8.270 nan 0.000 0.447 201 E N 0.467 120.631 120.200 -0.059 0.000 2.153 201 E HA -0.171 4.179 4.350 0.001 0.000 0.194 201 E C 1.907 178.468 176.600 -0.065 0.000 0.988 201 E CA 0.939 57.308 56.400 -0.052 0.000 0.811 201 E CB -0.014 29.662 29.700 -0.040 0.000 0.746 201 E HN 0.337 nan 8.360 nan 0.000 0.466 202 L N 0.144 121.321 121.223 -0.077 0.000 2.095 202 L HA -0.014 4.327 4.340 0.001 0.000 0.204 202 L C 2.548 179.336 176.870 -0.137 0.000 1.080 202 L CA 0.657 55.447 54.840 -0.083 0.000 0.759 202 L CB -0.357 41.666 42.059 -0.060 0.000 0.914 202 L HN 0.122 nan 8.230 nan 0.000 0.439 203 A N 0.063 122.807 122.820 -0.126 0.000 1.972 203 A HA -0.212 4.108 4.320 0.001 0.000 0.219 203 A C 2.061 179.545 177.584 -0.167 0.000 1.169 203 A CA 1.448 53.394 52.037 -0.151 0.000 0.635 203 A CB -0.422 18.520 19.000 -0.096 0.000 0.810 203 A HN 0.432 nan 8.150 nan 0.000 0.446 204 E N -0.440 119.686 120.200 -0.122 0.000 2.401 204 E HA -0.067 4.283 4.350 0.001 0.000 0.199 204 E C 1.134 177.657 176.600 -0.128 0.000 1.023 204 E CA 0.500 56.839 56.400 -0.102 0.000 0.859 204 E CB -0.190 29.470 29.700 -0.066 0.000 0.780 204 E HN 0.658 nan 8.360 nan 0.000 0.523 205 L N 0.616 121.727 121.223 -0.187 0.000 2.592 205 L HA 0.071 4.412 4.340 0.001 0.000 0.227 205 L C 1.238 177.876 176.870 -0.386 0.000 1.127 205 L CA 0.000 54.713 54.840 -0.211 0.000 0.884 205 L CB -0.205 41.752 42.059 -0.172 0.000 1.065 205 L HN 0.080 nan 8.230 nan 0.000 0.457 206 T N -5.201 109.056 114.554 -0.495 0.000 2.897 206 T HA 0.211 4.562 4.350 0.001 0.000 0.278 206 T C 1.120 175.654 174.700 -0.277 0.000 0.981 206 T CA -0.576 61.091 62.100 -0.722 0.000 0.973 206 T CB 1.077 69.436 68.868 -0.849 0.000 1.092 206 T HN 0.006 nan 8.240 nan 0.000 0.543 207 H N 0.055 119.038 119.070 -0.144 0.000 2.403 207 H HA 0.304 4.860 4.556 0.001 0.000 0.298 207 H C 1.043 176.344 175.328 -0.045 0.000 1.059 207 H CA 0.893 56.913 56.048 -0.047 0.000 1.363 207 H CB 0.147 29.921 29.762 0.019 0.000 1.410 207 H HN 0.528 nan 8.280 nan 0.000 0.528 208 R N 0.028 120.566 120.500 0.063 0.000 2.584 208 R HA 0.333 4.673 4.340 0.001 0.000 0.276 208 R C -1.433 174.858 176.300 -0.014 0.000 1.046 208 R CA -0.319 55.798 56.100 0.029 0.000 0.906 208 R CB 1.627 31.960 30.300 0.055 0.000 1.215 208 R HN -0.090 nan 8.270 nan 0.000 0.449 209 T N 5.177 119.720 114.554 -0.018 0.000 2.809 209 T HA 0.409 4.760 4.350 0.001 0.000 0.284 209 T C -0.576 174.121 174.700 -0.005 0.000 0.992 209 T CA -0.560 61.525 62.100 -0.025 0.000 0.957 209 T CB 0.774 69.618 68.868 -0.040 0.000 0.942 209 T HN 0.298 nan 8.240 nan 0.000 0.439 210 L N 3.128 124.353 121.223 0.003 0.000 2.282 210 L HA 0.519 4.860 4.340 0.001 0.000 0.288 210 L C 0.497 177.374 176.870 0.011 0.000 1.033 210 L CA -0.715 54.132 54.840 0.012 0.000 0.807 210 L CB 1.328 43.400 42.059 0.022 0.000 1.209 210 L HN 0.607 nan 8.230 nan 0.000 0.423 211 E N 4.241 124.448 120.200 0.012 0.000 2.175 211 E HA 0.510 4.860 4.350 0.001 0.000 0.278 211 E C -1.134 175.477 176.600 0.018 0.000 0.969 211 E CA -0.594 55.814 56.400 0.014 0.000 0.796 211 E CB 1.292 30.999 29.700 0.011 0.000 1.104 211 E HN 0.515 nan 8.360 nan 0.000 0.395 212 M N 3.743 123.356 119.600 0.021 0.000 2.508 212 M HA 0.419 4.899 4.480 0.001 0.000 0.327 212 M C -0.652 175.663 176.300 0.026 0.000 1.160 212 M CA -0.720 54.594 55.300 0.023 0.000 0.980 212 M CB 2.108 34.723 32.600 0.024 0.000 1.693 212 M HN 0.308 nan 8.290 nan 0.000 0.452 213 K N 1.612 122.028 120.400 0.026 0.000 2.565 213 K HA 0.172 4.492 4.320 0.001 0.000 0.251 213 K C -1.335 175.285 176.600 0.032 0.000 0.956 213 K CA -0.382 55.923 56.287 0.029 0.000 0.809 213 K CB 1.217 33.732 32.500 0.024 0.000 1.267 213 K HN 0.777 nan 8.250 nan 0.000 0.438 214 D N 3.403 123.830 120.400 0.044 0.000 2.686 214 D HA -0.202 4.438 4.640 0.001 0.000 0.235 214 D C 0.587 176.912 176.300 0.043 0.000 1.160 214 D CA 1.887 55.920 54.000 0.056 0.000 0.645 214 D CB -1.066 39.761 40.800 0.045 0.000 1.039 214 D HN 1.126 nan 8.370 nan 0.000 0.423 215 G N -0.488 108.340 108.800 0.046 0.000 2.148 215 G HA2 -0.345 3.615 3.960 0.001 0.000 0.254 215 G HA3 -0.345 3.615 3.960 0.001 0.000 0.254 215 G C 0.218 175.129 174.900 0.019 0.000 0.981 215 G CA 0.860 45.980 45.100 0.033 0.000 0.670 215 G HN 0.522 nan 8.290 nan 0.000 0.528 216 K N -0.745 119.667 120.400 0.019 0.000 2.435 216 K HA 0.619 4.939 4.320 0.001 0.000 0.251 216 K C -0.436 176.175 176.600 0.019 0.000 0.954 216 K CA -1.012 55.284 56.287 0.016 0.000 0.820 216 K CB 2.949 35.456 32.500 0.010 0.000 1.292 216 K HN 0.000 nan 8.250 nan 0.000 0.436 217 V N 3.023 122.949 119.914 0.019 0.000 2.408 217 V HA 0.015 4.136 4.120 0.001 0.000 0.267 217 V C 1.020 177.123 176.094 0.016 0.000 1.047 217 V CA -0.131 62.181 62.300 0.019 0.000 0.937 217 V CB 0.966 32.802 31.823 0.022 0.000 0.999 217 V HN 0.730 nan 8.190 nan 0.000 0.472 218 V N 2.298 122.221 119.914 0.015 0.000 3.650 218 V HA 0.703 4.823 4.120 0.001 0.000 0.271 218 V C 0.734 176.834 176.094 0.011 0.000 1.281 218 V CA 0.830 63.137 62.300 0.012 0.000 1.120 218 V CB -0.125 31.706 31.823 0.012 0.000 0.856 218 V HN 0.911 nan 8.190 nan 0.000 0.443 219 G N -0.414 108.393 108.800 0.011 0.000 2.489 219 G HA2 0.525 4.485 3.960 0.001 0.000 0.291 219 G HA3 0.525 4.485 3.960 0.001 0.000 0.291 219 G C -2.009 172.896 174.900 0.009 0.000 1.487 219 G CA -0.278 44.827 45.100 0.009 0.000 0.795 219 G HN 0.309 nan 8.290 nan 0.000 0.513 220 E N -0.228 119.976 120.200 0.007 0.000 2.331 220 E HA 0.564 4.914 4.350 0.001 0.000 0.275 220 E C -1.374 175.227 176.600 0.003 0.000 0.895 220 E CA -0.848 55.556 56.400 0.006 0.000 0.753 220 E CB 1.992 31.698 29.700 0.010 0.000 1.216 220 E HN 0.288 nan 8.360 nan 0.000 0.434 221 I N 3.034 123.604 120.570 0.000 0.000 2.406 221 I HA 0.280 4.451 4.170 0.001 0.000 0.290 221 I C -0.360 175.756 176.117 -0.000 0.000 0.999 221 I CA -0.509 60.790 61.300 -0.003 0.000 1.124 221 I CB 1.540 39.535 38.000 -0.009 0.000 1.289 221 I HN 0.477 nan 8.210 nan 0.000 0.441 222 T N 6.828 121.384 114.554 0.002 0.000 2.758 222 T HA 0.435 4.785 4.350 0.001 0.000 0.285 222 T C 0.733 175.437 174.700 0.006 0.000 0.981 222 T CA -0.658 61.447 62.100 0.008 0.000 0.965 222 T CB 1.065 69.937 68.868 0.006 0.000 0.927 222 T HN 0.421 nan 8.240 nan 0.000 0.448 223 R N 2.396 122.905 120.500 0.015 0.000 2.935 223 R HA 0.518 4.858 4.340 0.001 0.000 0.354 223 R C -0.412 175.896 176.300 0.014 0.000 1.206 223 R CA -0.470 55.638 56.100 0.013 0.000 1.082 223 R CB -0.148 30.159 30.300 0.012 0.000 1.431 223 R HN 0.491 nan 8.270 nan 0.000 0.582 224 V N 0.000 119.908 119.914 -0.009 0.000 2.409 224 V HA 0.000 4.121 4.120 0.001 0.000 0.244 224 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 224 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556