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 2po0_1_A DATA FIRST_RESID 9 DATA SEQUENCE KLIDENGRRI DGRKKYELRP IKMEVGVLKN ANGSAYIEWG KNKIIAAVYG DATA SEQUENCE PRELHPKHLQ RPDRAILRVR YNMAPFSVEE RKKPGPDRRS IEISKVIKGA DATA SEQUENCE LEPALILEMF PRTAIDVFIE VLQADAGTRV AGITAASLAL ADAGIPMRDL DATA SEQUENCE VAACAAGKIE GEIVLDLNKE EDNYGEADVP VAIMPLKNDI TLLQMDGYLT DATA SEQUENCE KDEFIEAVKL AIKGAKAVYQ KQREALKEKY LKIAQE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.583 176.600 -0.028 0.000 0.988 9 K CA 0.000 56.245 56.287 -0.069 0.000 0.838 9 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 10 L N 0.248 121.466 121.223 -0.009 0.000 2.294 10 L HA 0.556 4.898 4.340 0.003 0.000 0.283 10 L C 0.492 177.376 176.870 0.022 0.000 1.015 10 L CA -0.591 54.253 54.840 0.006 0.000 0.831 10 L CB 0.486 42.546 42.059 0.002 0.000 1.217 10 L HN 0.104 nan 8.230 nan 0.000 0.420 11 I N 0.590 121.176 120.570 0.028 0.000 3.790 11 I HA 0.128 4.299 4.170 0.003 0.000 0.305 11 I C 0.084 176.213 176.117 0.020 0.000 1.253 11 I CA 0.499 61.822 61.300 0.037 0.000 1.355 11 I CB 0.557 38.590 38.000 0.054 0.000 1.137 11 I HN 0.590 nan 8.210 nan 0.000 0.435 12 D N 2.226 122.633 120.400 0.010 0.000 2.427 12 D HA 0.198 4.840 4.640 0.003 0.000 0.226 12 D C -0.412 175.887 176.300 -0.002 0.000 1.076 12 D CA -0.105 53.893 54.000 -0.003 0.000 0.849 12 D CB 1.343 42.136 40.800 -0.011 0.000 1.052 12 D HN 0.075 nan 8.370 nan 0.000 0.515 13 E N 1.624 121.822 120.200 -0.003 0.000 2.261 13 E HA 0.046 4.398 4.350 0.003 0.000 0.308 13 E C -0.280 176.315 176.600 -0.007 0.000 1.400 13 E CA -0.330 56.069 56.400 -0.002 0.000 1.542 13 E CB -0.361 29.339 29.700 0.000 0.000 1.369 13 E HN 0.247 nan 8.360 nan 0.000 0.493 14 N N 1.320 120.014 118.700 -0.009 0.000 2.663 14 N HA -0.148 4.594 4.740 0.003 0.000 0.263 14 N C -0.456 175.047 175.510 -0.013 0.000 1.109 14 N CA 0.913 53.957 53.050 -0.009 0.000 0.701 14 N CB -0.972 37.513 38.487 -0.004 0.000 0.879 14 N HN 0.502 nan 8.380 nan 0.000 0.550 15 G N 1.506 110.293 108.800 -0.022 0.000 4.486 15 G HA2 0.254 4.216 3.960 0.003 0.000 0.306 15 G HA3 0.254 4.216 3.960 0.003 0.000 0.306 15 G C 0.401 175.270 174.900 -0.052 0.000 1.331 15 G CA -0.456 44.624 45.100 -0.034 0.000 1.113 15 G HN 0.247 nan 8.290 nan 0.000 0.594 16 R N 0.261 120.739 120.500 -0.037 0.000 2.607 16 R HA 0.569 4.911 4.340 0.003 0.000 0.261 16 R C 0.215 176.499 176.300 -0.027 0.000 1.051 16 R CA -0.577 55.500 56.100 -0.038 0.000 1.110 16 R CB 1.134 31.420 30.300 -0.023 0.000 1.158 16 R HN 0.235 nan 8.270 nan 0.000 0.543 17 R N 0.050 120.537 120.500 -0.022 0.000 2.606 17 R HA 0.293 4.635 4.340 0.003 0.000 0.249 17 R C 1.796 178.099 176.300 0.006 0.000 1.127 17 R CA -0.734 55.362 56.100 -0.006 0.000 1.133 17 R CB 0.419 30.716 30.300 -0.004 0.000 1.243 17 R HN 0.396 nan 8.270 nan 0.000 0.558 18 I N 0.343 120.923 120.570 0.017 0.000 2.264 18 I HA -0.280 3.891 4.170 0.003 0.000 0.248 18 I C 1.587 177.718 176.117 0.022 0.000 1.111 18 I CA 1.553 62.867 61.300 0.023 0.000 1.382 18 I CB -0.537 37.485 38.000 0.036 0.000 1.060 18 I HN 0.622 nan 8.210 nan 0.000 0.418 19 D N 0.516 120.930 120.400 0.023 0.000 2.328 19 D HA 0.144 4.785 4.640 0.003 0.000 0.221 19 D C 1.681 177.992 176.300 0.017 0.000 1.072 19 D CA 0.553 54.567 54.000 0.024 0.000 0.850 19 D CB 0.091 40.910 40.800 0.032 0.000 0.922 19 D HN 0.477 nan 8.370 nan 0.000 0.516 20 G N 0.368 109.174 108.800 0.011 0.000 2.195 20 G HA2 -0.312 3.650 3.960 0.003 0.000 0.246 20 G HA3 -0.312 3.650 3.960 0.003 0.000 0.246 20 G C 0.380 175.279 174.900 -0.002 0.000 0.984 20 G CA -0.094 45.009 45.100 0.004 0.000 0.633 20 G HN 0.465 nan 8.290 nan 0.000 0.525 21 R N 0.698 121.197 120.500 -0.001 0.000 2.582 21 R HA 0.552 4.894 4.340 0.003 0.000 0.271 21 R C 0.722 177.000 176.300 -0.036 0.000 1.078 21 R CA -0.068 56.027 56.100 -0.008 0.000 1.127 21 R CB 0.584 30.888 30.300 0.007 0.000 1.038 21 R HN 0.273 nan 8.270 nan 0.000 0.500 22 K N 1.293 121.661 120.400 -0.054 0.000 2.098 22 K HA 0.115 4.437 4.320 0.003 0.000 0.244 22 K C 0.807 177.281 176.600 -0.210 0.000 1.014 22 K CA -0.520 55.694 56.287 -0.123 0.000 0.917 22 K CB 0.772 33.211 32.500 -0.102 0.000 1.072 22 K HN 0.335 nan 8.250 nan 0.000 0.477 23 K N 0.280 120.420 120.400 -0.434 0.000 2.218 23 K HA -0.175 4.147 4.320 0.003 0.000 0.205 23 K C 0.387 176.715 176.600 -0.453 0.000 1.046 23 K CA 1.708 57.649 56.287 -0.577 0.000 0.933 23 K CB -0.031 31.907 32.500 -0.937 0.000 0.728 23 K HN 0.435 nan 8.250 nan 0.000 0.454 24 Y N -0.452 119.862 120.300 0.024 0.000 2.719 24 Y HA 0.312 4.864 4.550 0.002 0.000 0.251 24 Y C -0.291 175.625 175.900 0.027 0.000 1.159 24 Y CA -0.973 57.142 58.100 0.025 0.000 1.166 24 Y CB -0.113 38.357 38.460 0.017 0.000 1.219 24 Y HN -0.072 nan 8.280 nan 0.000 0.551 25 E N 1.410 121.662 120.200 0.087 0.000 2.277 25 E HA 0.471 4.822 4.350 0.003 0.000 0.274 25 E C -0.779 175.866 176.600 0.076 0.000 1.022 25 E CA -0.480 55.961 56.400 0.067 0.000 0.853 25 E CB 0.902 30.618 29.700 0.027 0.000 1.086 25 E HN 0.269 nan 8.360 nan 0.000 0.397 26 L N 3.752 125.010 121.223 0.058 0.000 2.375 26 L HA 0.377 4.718 4.340 0.003 0.000 0.271 26 L C 0.817 177.717 176.870 0.051 0.000 1.107 26 L CA -0.492 54.384 54.840 0.059 0.000 0.806 26 L CB 0.876 42.918 42.059 -0.028 0.000 1.146 26 L HN 0.567 nan 8.230 nan 0.000 0.447 27 R N 2.062 122.632 120.500 0.117 0.000 2.738 27 R HA 0.187 4.529 4.340 0.003 0.000 0.268 27 R C -2.223 174.070 176.300 -0.011 0.000 1.062 27 R CA -1.447 54.713 56.100 0.099 0.000 1.158 27 R CB -0.093 30.340 30.300 0.223 0.000 1.046 27 R HN 0.335 nan 8.270 nan 0.000 0.493 28 P HA 0.017 nan 4.420 nan 0.000 0.266 28 P C -0.697 176.527 177.300 -0.126 0.000 1.195 28 P CA 0.648 63.712 63.100 -0.060 0.000 0.768 28 P CB 0.436 32.126 31.700 -0.018 0.000 0.838 29 I N 2.775 123.225 120.570 -0.200 0.000 2.478 29 I HA 0.337 4.509 4.170 0.003 0.000 0.287 29 I C -0.264 175.745 176.117 -0.181 0.000 1.042 29 I CA -0.882 60.244 61.300 -0.290 0.000 1.067 29 I CB 2.041 39.679 38.000 -0.605 0.000 1.233 29 I HN 0.121 nan 8.210 nan 0.000 0.431 30 K N 7.738 128.059 120.400 -0.131 0.000 2.426 30 K HA 0.707 5.029 4.320 0.003 0.000 0.254 30 K C -0.782 175.755 176.600 -0.106 0.000 0.936 30 K CA -0.486 55.747 56.287 -0.091 0.000 0.801 30 K CB 2.130 34.607 32.500 -0.038 0.000 1.139 30 K HN 0.595 nan 8.250 nan 0.000 0.424 31 M N -0.106 119.447 119.600 -0.078 0.000 2.464 31 M HA 0.592 5.074 4.480 0.003 0.000 0.308 31 M C -1.165 175.130 176.300 -0.009 0.000 1.127 31 M CA -0.565 54.700 55.300 -0.059 0.000 0.913 31 M CB 2.488 35.056 32.600 -0.054 0.000 1.689 31 M HN 0.586 nan 8.290 nan 0.000 0.445 32 E N 1.796 122.017 120.200 0.035 0.000 2.308 32 E HA 0.623 4.975 4.350 0.003 0.000 0.275 32 E C -2.131 174.499 176.600 0.051 0.000 0.890 32 E CA -0.776 55.656 56.400 0.053 0.000 0.754 32 E CB 3.607 33.371 29.700 0.107 0.000 1.207 32 E HN 0.680 nan 8.360 nan 0.000 0.426 33 V N 2.573 122.491 119.914 0.006 0.000 2.732 33 V HA 0.622 4.743 4.120 0.003 0.000 0.310 33 V C 0.472 176.553 176.094 -0.021 0.000 1.053 33 V CA 0.858 63.151 62.300 -0.012 0.000 0.957 33 V CB 1.591 33.381 31.823 -0.055 0.000 1.018 33 V HN 0.995 nan 8.190 nan 0.000 0.452 34 G N 3.390 112.176 108.800 -0.023 0.000 2.324 34 G HA2 -0.150 3.812 3.960 0.003 0.000 0.292 34 G HA3 -0.150 3.812 3.960 0.003 0.000 0.292 34 G C 0.282 175.171 174.900 -0.018 0.000 1.079 34 G CA 0.531 45.611 45.100 -0.033 0.000 1.026 34 G HN 1.726 nan 8.290 nan 0.000 0.506 35 V N -2.794 117.121 119.914 0.001 0.000 3.650 35 V HA 0.626 4.748 4.120 0.003 0.000 0.271 35 V C 0.903 176.988 176.094 -0.015 0.000 1.281 35 V CA 0.647 62.946 62.300 -0.003 0.000 1.120 35 V CB -0.013 31.821 31.823 0.018 0.000 0.856 35 V HN 0.461 nan 8.190 nan 0.000 0.443 36 L N 0.600 121.814 121.223 -0.015 0.000 2.385 36 L HA 0.512 4.854 4.340 0.003 0.000 0.273 36 L C 1.117 177.972 176.870 -0.025 0.000 0.990 36 L CA -0.570 54.260 54.840 -0.016 0.000 0.821 36 L CB 2.022 44.078 42.059 -0.004 0.000 1.279 36 L HN -0.030 nan 8.230 nan 0.000 0.412 37 K N 1.988 122.378 120.400 -0.017 0.000 2.044 37 K HA -0.189 4.132 4.320 0.003 0.000 0.210 37 K C 1.246 177.837 176.600 -0.015 0.000 1.049 37 K CA 2.100 58.377 56.287 -0.015 0.000 0.927 37 K CB 0.194 32.690 32.500 -0.007 0.000 0.713 37 K HN 0.612 nan 8.250 nan 0.000 0.443 38 N N 0.120 118.820 118.700 0.002 0.000 2.290 38 N HA 0.071 4.812 4.740 0.003 0.000 0.179 38 N C -0.104 175.380 175.510 -0.044 0.000 1.016 38 N CA 0.831 53.901 53.050 0.033 0.000 0.871 38 N CB -0.133 38.417 38.487 0.104 0.000 0.987 38 N HN 0.302 nan 8.380 nan 0.000 0.431 39 A N 0.543 123.263 122.820 -0.166 0.000 2.466 39 A HA 0.108 4.430 4.320 0.003 0.000 0.238 39 A C 0.926 178.283 177.584 -0.378 0.000 1.074 39 A CA -0.118 51.584 52.037 -0.559 0.000 0.774 39 A CB -0.038 18.723 19.000 -0.398 0.000 1.015 39 A HN 0.369 nan 8.150 nan 0.000 0.498 40 N N 0.063 118.489 118.700 -0.456 0.000 2.331 40 N HA 0.196 4.938 4.740 0.003 0.000 0.180 40 N C 0.612 176.026 175.510 -0.160 0.000 1.019 40 N CA 1.279 54.193 53.050 -0.226 0.000 0.881 40 N CB 0.130 38.505 38.487 -0.188 0.000 0.972 40 N HN 0.830 nan 8.380 nan 0.000 0.435 41 G N -1.077 107.618 108.800 -0.176 0.000 2.733 41 G HA2 0.564 4.526 3.960 0.003 0.000 0.297 41 G HA3 0.564 4.526 3.960 0.003 0.000 0.297 41 G C -1.447 173.409 174.900 -0.073 0.000 1.422 41 G CA -0.566 44.475 45.100 -0.098 0.000 0.942 41 G HN 0.083 nan 8.290 nan 0.000 0.510 42 S N -0.961 114.718 115.700 -0.034 0.000 2.579 42 S HA 0.939 5.410 4.470 0.003 0.000 0.272 42 S C -0.566 174.054 174.600 0.034 0.000 1.141 42 S CA -0.392 57.813 58.200 0.009 0.000 0.843 42 S CB 1.949 65.156 63.200 0.012 0.000 1.122 42 S HN 2.234 nan 8.310 nan 0.000 0.468 43 A N 0.837 123.702 122.820 0.074 0.000 2.549 43 A HA 0.769 5.091 4.320 0.003 0.000 0.297 43 A C -2.031 175.657 177.584 0.173 0.000 1.061 43 A CA -0.674 51.419 52.037 0.094 0.000 0.690 43 A CB 1.349 20.387 19.000 0.063 0.000 1.287 43 A HN 1.215 nan 8.150 nan 0.000 0.402 44 Y N 1.365 121.686 120.300 0.035 0.000 2.393 44 Y HA 0.759 5.311 4.550 0.003 0.000 0.341 44 Y C -0.972 174.965 175.900 0.062 0.000 0.988 44 Y CA -1.357 56.772 58.100 0.048 0.000 1.078 44 Y CB 1.348 39.829 38.460 0.035 0.000 1.203 44 Y HN 0.707 nan 8.280 nan 0.000 0.453 45 I N 5.704 125.909 120.570 -0.608 0.000 2.466 45 I HA 0.372 4.544 4.170 0.003 0.000 0.289 45 I C -1.364 174.388 176.117 -0.608 0.000 1.026 45 I CA -0.510 60.518 61.300 -0.453 0.000 1.078 45 I CB 1.404 39.372 38.000 -0.054 0.000 1.249 45 I HN 0.700 nan 8.210 nan 0.000 0.429 46 E N 7.537 127.489 120.200 -0.413 0.000 2.114 46 E HA 0.198 4.550 4.350 0.003 0.000 0.266 46 E C -1.669 174.949 176.600 0.030 0.000 0.896 46 E CA -0.534 55.778 56.400 -0.146 0.000 0.750 46 E CB 1.575 31.233 29.700 -0.071 0.000 1.121 46 E HN 0.400 nan 8.360 nan 0.000 0.413 47 W N 4.270 125.521 121.300 -0.082 0.000 2.466 47 W HA 0.370 5.031 4.660 0.002 0.000 0.303 47 W C 0.373 176.883 176.519 -0.016 0.000 0.999 47 W CA -0.406 56.914 57.345 -0.042 0.000 1.437 47 W CB 0.336 29.776 29.460 -0.034 0.000 1.274 47 W HN 0.783 nan 8.180 nan 0.000 0.417 48 G N 4.915 113.902 108.800 0.313 0.000 2.622 48 G HA2 -0.406 3.556 3.960 0.003 0.000 0.307 48 G HA3 -0.406 3.556 3.960 0.003 0.000 0.307 48 G C 0.940 175.924 174.900 0.140 0.000 1.226 48 G CA 1.062 46.286 45.100 0.206 0.000 0.997 48 G HN 0.532 nan 8.290 nan 0.000 0.551 49 K N 1.409 121.875 120.400 0.110 0.000 2.444 49 K HA 0.108 4.430 4.320 0.003 0.000 0.193 49 K C 0.571 177.223 176.600 0.087 0.000 1.024 49 K CA -0.083 56.255 56.287 0.086 0.000 1.077 49 K CB -0.027 32.512 32.500 0.065 0.000 0.833 49 K HN 0.328 nan 8.250 nan 0.000 0.517 50 N N 2.395 121.149 118.700 0.091 0.000 2.497 50 N HA 0.048 4.790 4.740 0.003 0.000 0.268 50 N C -0.719 174.844 175.510 0.088 0.000 1.171 50 N CA 0.581 53.677 53.050 0.077 0.000 0.948 50 N CB 0.877 39.394 38.487 0.051 0.000 1.069 50 N HN 0.004 nan 8.380 nan 0.000 0.460 51 K N 2.772 123.236 120.400 0.107 0.000 2.579 51 K HA 0.528 4.850 4.320 0.003 0.000 0.250 51 K C -0.751 175.959 176.600 0.182 0.000 0.952 51 K CA -0.280 56.100 56.287 0.154 0.000 0.857 51 K CB 1.464 34.137 32.500 0.289 0.000 1.123 51 K HN 0.414 nan 8.250 nan 0.000 0.433 52 I N 4.814 125.452 120.570 0.113 0.000 2.533 52 I HA 0.447 4.619 4.170 0.003 0.000 0.290 52 I C -0.285 175.971 176.117 0.231 0.000 1.056 52 I CA -1.070 60.315 61.300 0.142 0.000 1.057 52 I CB 1.814 39.865 38.000 0.085 0.000 1.240 52 I HN 0.401 nan 8.210 nan 0.000 0.423 53 I N 3.703 124.422 120.570 0.249 0.000 2.437 53 I HA 0.740 4.912 4.170 0.003 0.000 0.298 53 I C 0.104 176.323 176.117 0.171 0.000 0.984 53 I CA -0.701 60.745 61.300 0.243 0.000 1.214 53 I CB 1.766 39.880 38.000 0.190 0.000 1.365 53 I HN 0.571 nan 8.210 nan 0.000 0.469 54 A N 4.450 127.364 122.820 0.156 0.000 2.318 54 A HA 0.865 5.187 4.320 0.003 0.000 0.324 54 A C -0.374 177.293 177.584 0.139 0.000 1.170 54 A CA -0.519 51.603 52.037 0.143 0.000 0.810 54 A CB 1.267 20.334 19.000 0.112 0.000 1.198 54 A HN 0.925 nan 8.150 nan 0.000 0.484 55 A N 1.906 124.844 122.820 0.196 0.000 2.350 55 A HA 0.760 5.082 4.320 0.003 0.000 0.324 55 A C -0.821 176.879 177.584 0.194 0.000 1.118 55 A CA -0.501 51.645 52.037 0.182 0.000 0.783 55 A CB 1.364 20.532 19.000 0.281 0.000 1.236 55 A HN 1.099 nan 8.150 nan 0.000 0.457 56 V N 1.765 121.684 119.914 0.008 0.000 2.680 56 V HA 0.595 4.717 4.120 0.003 0.000 0.309 56 V C -1.498 174.465 176.094 -0.217 0.000 1.052 56 V CA -0.312 61.983 62.300 -0.008 0.000 0.908 56 V CB 1.551 33.350 31.823 -0.040 0.000 1.001 56 V HN 0.803 nan 8.190 nan 0.000 0.431 57 Y N 2.018 122.371 120.300 0.088 0.000 2.396 57 Y HA 0.694 5.245 4.550 0.003 0.000 0.332 57 Y C 0.629 176.534 175.900 0.008 0.000 1.034 57 Y CA -0.133 58.007 58.100 0.066 0.000 1.057 57 Y CB 2.544 41.093 38.460 0.148 0.000 1.220 57 Y HN 0.675 nan 8.280 nan 0.000 0.440 58 G N 1.737 110.583 108.800 0.078 0.000 2.443 58 G HA2 0.213 4.174 3.960 0.003 0.000 0.188 58 G HA3 0.213 4.174 3.960 0.003 0.000 0.188 58 G C -2.508 172.303 174.900 -0.147 0.000 1.654 58 G CA -0.549 44.550 45.100 -0.002 0.000 0.685 58 G HN 0.366 nan 8.290 nan 0.000 0.694 59 P HA 0.271 nan 4.420 nan 0.000 0.262 59 P C -0.442 176.807 177.300 -0.086 0.000 1.199 59 P CA 0.398 63.373 63.100 -0.208 0.000 0.763 59 P CB 0.628 32.058 31.700 -0.451 0.000 0.790 60 R N 1.261 121.752 120.500 -0.015 0.000 2.930 60 R HA 0.535 4.876 4.340 0.003 0.000 0.257 60 R C -0.522 175.776 176.300 -0.003 0.000 1.107 60 R CA -1.106 55.003 56.100 0.015 0.000 0.999 60 R CB 1.060 31.401 30.300 0.069 0.000 1.209 60 R HN 0.202 nan 8.270 nan 0.000 0.486 61 E N 1.207 121.398 120.200 -0.015 0.000 2.351 61 E HA 0.043 4.395 4.350 0.003 0.000 0.266 61 E C -0.750 175.776 176.600 -0.125 0.000 1.031 61 E CA -0.201 56.145 56.400 -0.089 0.000 0.911 61 E CB 0.701 30.337 29.700 -0.107 0.000 0.986 61 E HN 0.322 nan 8.360 nan 0.000 0.446 62 L N 5.591 126.724 121.223 -0.150 0.000 2.305 62 L HA 0.222 4.563 4.340 0.003 0.000 0.281 62 L C -0.500 176.240 176.870 -0.217 0.000 1.085 62 L CA -0.405 54.373 54.840 -0.104 0.000 0.813 62 L CB 0.534 42.562 42.059 -0.052 0.000 1.157 62 L HN 0.607 nan 8.230 nan 0.000 0.436 63 H N 4.499 123.591 119.070 0.036 0.000 2.600 63 H HA 0.511 5.068 4.556 0.003 0.000 0.357 63 H C -2.207 173.158 175.328 0.061 0.000 1.106 63 H CA -1.422 54.652 56.048 0.042 0.000 1.193 63 H CB 2.143 31.925 29.762 0.033 0.000 1.594 63 H HN 0.457 nan 8.280 nan 0.000 0.526 64 P HA 0.151 nan 4.420 nan 0.000 0.310 64 P C 0.842 178.231 177.300 0.150 0.000 1.309 64 P CA -0.608 62.652 63.100 0.266 0.000 0.769 64 P CB 1.771 33.598 31.700 0.213 0.000 1.327 65 K N 0.086 120.560 120.400 0.125 0.000 2.160 65 K HA -0.263 4.059 4.320 0.003 0.000 0.206 65 K C 2.080 178.724 176.600 0.074 0.000 1.047 65 K CA 2.199 58.528 56.287 0.069 0.000 0.930 65 K CB -1.683 30.855 32.500 0.063 0.000 0.720 65 K HN 0.582 nan 8.250 nan 0.000 0.450 66 H N -0.234 118.858 119.070 0.036 0.000 2.319 66 H HA -0.098 4.460 4.556 0.003 0.000 0.297 66 H C 1.710 177.053 175.328 0.025 0.000 1.097 66 H CA 2.478 58.544 56.048 0.029 0.000 1.285 66 H CB -0.262 29.518 29.762 0.031 0.000 1.368 66 H HN 0.262 nan 8.280 nan 0.000 0.495 67 L N 0.181 121.333 121.223 -0.119 0.000 2.240 67 L HA -0.007 4.335 4.340 0.003 0.000 0.211 67 L C 0.946 177.753 176.870 -0.104 0.000 1.106 67 L CA 0.313 55.054 54.840 -0.166 0.000 0.793 67 L CB -0.186 41.874 42.059 0.002 0.000 0.927 67 L HN 0.378 nan 8.230 nan 0.000 0.446 68 Q N 0.625 120.391 119.800 -0.056 0.000 2.304 68 Q HA -0.045 4.297 4.340 0.003 0.000 0.301 68 Q C -0.123 175.848 176.000 -0.048 0.000 1.063 68 Q CA 0.378 56.157 55.803 -0.041 0.000 0.947 68 Q CB 0.499 29.222 28.738 -0.024 0.000 1.201 68 Q HN -0.002 nan 8.270 nan 0.000 0.389 69 R N 4.082 124.563 120.500 -0.032 0.000 2.407 69 R HA 0.247 4.589 4.340 0.003 0.000 0.303 69 R C -1.977 174.315 176.300 -0.012 0.000 0.981 69 R CA -2.109 53.976 56.100 -0.025 0.000 0.905 69 R CB 0.669 30.958 30.300 -0.019 0.000 1.099 69 R HN 0.350 nan 8.270 nan 0.000 0.459 70 P HA -0.060 nan 4.420 nan 0.000 0.218 70 P C 0.014 177.312 177.300 -0.004 0.000 1.152 70 P CA 1.016 64.112 63.100 -0.006 0.000 0.826 70 P CB 0.250 31.946 31.700 -0.006 0.000 0.790 71 D N -0.132 120.264 120.400 -0.007 0.000 2.363 71 D HA 0.019 4.661 4.640 0.003 0.000 0.214 71 D C 0.581 176.875 176.300 -0.010 0.000 1.093 71 D CA -0.104 53.890 54.000 -0.010 0.000 0.837 71 D CB 0.312 41.104 40.800 -0.013 0.000 0.948 71 D HN 0.312 nan 8.370 nan 0.000 0.507 72 R N -1.626 118.876 120.500 0.002 0.000 2.728 72 R HA 0.630 4.971 4.340 0.003 0.000 0.274 72 R C -1.539 174.785 176.300 0.040 0.000 1.032 72 R CA -0.970 55.139 56.100 0.015 0.000 0.866 72 R CB 0.557 30.861 30.300 0.007 0.000 1.263 72 R HN -0.109 nan 8.270 nan 0.000 0.475 73 A N 2.431 125.298 122.820 0.078 0.000 2.388 73 A HA 0.494 4.816 4.320 0.003 0.000 0.257 73 A C 0.568 178.183 177.584 0.053 0.000 1.095 73 A CA -0.838 51.256 52.037 0.095 0.000 0.791 73 A CB 0.108 19.217 19.000 0.181 0.000 1.029 73 A HN 0.682 nan 8.150 nan 0.000 0.489 74 I N 0.723 121.312 120.570 0.032 0.000 2.488 74 I HA 0.570 4.742 4.170 0.003 0.000 0.299 74 I C -0.596 175.529 176.117 0.013 0.000 0.984 74 I CA -0.797 60.511 61.300 0.014 0.000 1.250 74 I CB 1.156 39.155 38.000 -0.002 0.000 1.389 74 I HN 0.543 nan 8.210 nan 0.000 0.488 75 L N 6.005 127.230 121.223 0.004 0.000 2.275 75 L HA 0.533 4.874 4.340 0.003 0.000 0.288 75 L C -0.539 176.313 176.870 -0.030 0.000 1.046 75 L CA -0.555 54.279 54.840 -0.010 0.000 0.805 75 L CB 0.897 42.953 42.059 -0.004 0.000 1.193 75 L HN 0.808 nan 8.230 nan 0.000 0.426 76 R N 4.136 124.599 120.500 -0.060 0.000 2.476 76 R HA 0.538 4.880 4.340 0.003 0.000 0.305 76 R C -1.319 174.887 176.300 -0.156 0.000 0.965 76 R CA -0.688 55.362 56.100 -0.084 0.000 0.867 76 R CB 2.393 32.650 30.300 -0.071 0.000 1.176 76 R HN 0.341 nan 8.270 nan 0.000 0.447 77 V N 3.563 123.405 119.914 -0.120 0.000 2.459 77 V HA 0.472 4.593 4.120 0.003 0.000 0.295 77 V C 0.057 176.098 176.094 -0.089 0.000 1.029 77 V CA -0.795 61.423 62.300 -0.136 0.000 0.874 77 V CB 1.759 33.549 31.823 -0.055 0.000 0.985 77 V HN 0.624 nan 8.190 nan 0.000 0.438 78 R N 3.894 124.331 120.500 -0.105 0.000 2.388 78 R HA 0.373 4.715 4.340 0.003 0.000 0.314 78 R C -1.836 174.552 176.300 0.146 0.000 0.959 78 R CA -0.557 55.580 56.100 0.062 0.000 0.851 78 R CB 1.396 31.787 30.300 0.151 0.000 1.168 78 R HN 0.773 nan 8.270 nan 0.000 0.472 79 Y N 4.359 124.679 120.300 0.032 0.000 2.320 79 Y HA 0.410 4.962 4.550 0.003 0.000 0.334 79 Y C -1.120 174.803 175.900 0.038 0.000 1.055 79 Y CA -0.243 57.879 58.100 0.035 0.000 1.143 79 Y CB 1.081 39.546 38.460 0.008 0.000 1.193 79 Y HN 0.780 nan 8.280 nan 0.000 0.477 80 N N 5.121 123.536 118.700 -0.473 0.000 2.331 80 N HA 0.426 5.167 4.740 0.003 0.000 0.280 80 N C -1.863 173.349 175.510 -0.496 0.000 1.155 80 N CA -0.695 52.138 53.050 -0.362 0.000 0.822 80 N CB 1.522 39.935 38.487 -0.124 0.000 1.619 80 N HN 0.632 nan 8.380 nan 0.000 0.476 81 M N 2.405 121.788 119.600 -0.360 0.000 2.167 81 M HA 0.516 4.997 4.480 0.003 0.000 0.333 81 M C 0.014 176.147 176.300 -0.279 0.000 1.030 81 M CA -0.975 54.148 55.300 -0.294 0.000 0.963 81 M CB 1.465 33.946 32.600 -0.198 0.000 1.589 81 M HN 0.677 nan 8.290 nan 0.000 0.431 82 A N 4.658 127.261 122.820 -0.362 0.000 2.555 82 A HA 0.199 4.521 4.320 0.003 0.000 0.233 82 A C -1.643 175.566 177.584 -0.624 0.000 1.060 82 A CA -0.761 50.889 52.037 -0.644 0.000 0.759 82 A CB -0.482 17.873 19.000 -1.076 0.000 0.995 82 A HN 0.627 nan 8.150 nan 0.000 0.506 83 P HA -0.141 nan 4.420 nan 0.000 0.219 83 P C 0.710 177.889 177.300 -0.201 0.000 1.146 83 P CA 1.566 64.487 63.100 -0.298 0.000 0.808 83 P CB -0.091 31.504 31.700 -0.176 0.000 0.779 84 F N -1.988 117.958 119.950 -0.006 0.000 2.732 84 F HA 0.275 4.803 4.527 0.003 0.000 0.303 84 F C 1.601 177.403 175.800 0.002 0.000 1.110 84 F CA 0.100 58.099 58.000 -0.001 0.000 1.355 84 F CB -1.102 37.898 39.000 -0.001 0.000 1.081 84 F HN -0.137 nan 8.300 nan 0.000 0.565 85 S N -0.038 115.680 115.700 0.029 0.000 2.528 85 S HA 0.208 4.680 4.470 0.003 0.000 0.219 85 S C 0.469 175.101 174.600 0.053 0.000 0.985 85 S CA 0.291 58.536 58.200 0.075 0.000 0.914 85 S CB -0.798 62.376 63.200 -0.043 0.000 0.776 85 S HN 0.205 nan 8.310 nan 0.000 0.526 86 V N -1.390 118.544 119.914 0.032 0.000 2.960 86 V HA 0.539 4.660 4.120 0.003 0.000 0.315 86 V C 1.172 177.287 176.094 0.034 0.000 1.087 86 V CA -0.852 61.461 62.300 0.021 0.000 0.982 86 V CB 1.677 33.498 31.823 -0.003 0.000 1.039 86 V HN 0.189 nan 8.190 nan 0.000 0.437 87 E N 0.469 120.684 120.200 0.026 0.000 2.072 87 E HA -0.108 4.244 4.350 0.003 0.000 0.191 87 E C 0.162 176.781 176.600 0.030 0.000 0.985 87 E CA 1.079 57.498 56.400 0.031 0.000 0.801 87 E CB 0.318 30.033 29.700 0.025 0.000 0.750 87 E HN 0.798 nan 8.360 nan 0.000 0.452 88 E N 1.644 121.857 120.200 0.021 0.000 2.134 88 E HA 0.142 4.493 4.350 0.003 0.000 0.278 88 E C -0.438 176.171 176.600 0.015 0.000 0.959 88 E CA -0.431 55.980 56.400 0.019 0.000 0.783 88 E CB 1.203 30.912 29.700 0.015 0.000 1.095 88 E HN 0.143 nan 8.360 nan 0.000 0.399 89 R N 2.748 123.260 120.500 0.020 0.000 2.523 89 R HA -0.070 4.271 4.340 0.003 0.000 0.281 89 R C 0.045 176.341 176.300 -0.006 0.000 0.969 89 R CA 0.548 56.657 56.100 0.014 0.000 1.093 89 R CB 0.462 30.777 30.300 0.025 0.000 0.917 89 R HN 0.322 nan 8.270 nan 0.000 0.408 90 K N 4.077 124.460 120.400 -0.029 0.000 2.211 90 K HA 0.069 4.391 4.320 0.003 0.000 0.275 90 K C -0.487 176.085 176.600 -0.046 0.000 1.024 90 K CA -0.532 55.731 56.287 -0.040 0.000 0.887 90 K CB 0.985 33.447 32.500 -0.063 0.000 1.084 90 K HN 0.373 nan 8.250 nan 0.000 0.463 91 K N 5.252 125.633 120.400 -0.030 0.000 2.436 91 K HA 0.111 4.432 4.320 0.003 0.000 0.275 91 K C -2.208 174.366 176.600 -0.044 0.000 0.999 91 K CA -1.008 55.261 56.287 -0.029 0.000 0.980 91 K CB 0.527 33.017 32.500 -0.016 0.000 0.919 91 K HN 0.313 nan 8.250 nan 0.000 0.484 92 P HA 0.335 nan 4.420 nan 0.000 0.276 92 P C -0.634 176.642 177.300 -0.039 0.000 1.252 92 P CA -0.289 62.774 63.100 -0.061 0.000 0.802 92 P CB 0.973 32.634 31.700 -0.064 0.000 1.035 93 G N 0.525 109.301 108.800 -0.040 0.000 2.841 93 G HA2 0.024 3.985 3.960 0.003 0.000 0.684 93 G HA3 0.024 3.985 3.960 0.003 0.000 0.684 93 G C -3.144 171.749 174.900 -0.011 0.000 1.273 93 G CA -0.972 44.116 45.100 -0.020 0.000 0.811 93 G HN 0.527 nan 8.290 nan 0.000 0.631 94 P HA 0.243 nan 4.420 nan 0.000 0.266 94 P C -0.472 176.840 177.300 0.020 0.000 1.186 94 P CA 0.560 63.674 63.100 0.023 0.000 0.767 94 P CB 0.732 32.454 31.700 0.036 0.000 0.820 95 D N 0.963 121.381 120.400 0.030 0.000 2.553 95 D HA 0.279 4.921 4.640 0.003 0.000 0.249 95 D C 1.119 177.437 176.300 0.030 0.000 1.062 95 D CA -0.940 53.074 54.000 0.024 0.000 1.085 95 D CB 0.755 41.567 40.800 0.019 0.000 1.350 95 D HN 0.107 nan 8.370 nan 0.000 0.575 96 R N -0.569 119.943 120.500 0.020 0.000 2.083 96 R HA -0.093 4.248 4.340 0.003 0.000 0.237 96 R C 2.274 178.583 176.300 0.015 0.000 1.137 96 R CA 1.408 57.516 56.100 0.015 0.000 0.951 96 R CB -0.233 30.071 30.300 0.007 0.000 0.851 96 R HN 0.430 nan 8.270 nan 0.000 0.434 97 R N 0.518 121.029 120.500 0.018 0.000 2.103 97 R HA -0.152 4.190 4.340 0.003 0.000 0.234 97 R C 2.270 178.588 176.300 0.031 0.000 1.132 97 R CA 2.231 58.339 56.100 0.014 0.000 0.925 97 R CB -0.293 30.021 30.300 0.023 0.000 0.842 97 R HN 0.124 nan 8.270 nan 0.000 0.430 98 S N 0.553 116.315 115.700 0.103 0.000 2.402 98 S HA -0.146 4.326 4.470 0.003 0.000 0.233 98 S C 1.851 176.526 174.600 0.124 0.000 1.030 98 S CA 1.181 59.507 58.200 0.211 0.000 1.003 98 S CB -0.207 63.115 63.200 0.203 0.000 0.813 98 S HN 0.280 nan 8.310 nan 0.000 0.477 99 I N 1.536 122.144 120.570 0.064 0.000 2.252 99 I HA -0.107 4.064 4.170 0.003 0.000 0.245 99 I C 2.586 178.710 176.117 0.012 0.000 1.102 99 I CA 1.259 62.583 61.300 0.041 0.000 1.385 99 I CB -1.285 36.731 38.000 0.027 0.000 1.064 99 I HN 0.430 nan 8.210 nan 0.000 0.414 100 E N 1.267 121.461 120.200 -0.009 0.000 2.072 100 E HA -0.181 4.171 4.350 0.003 0.000 0.191 100 E C 2.394 178.951 176.600 -0.073 0.000 0.985 100 E CA 1.064 57.443 56.400 -0.035 0.000 0.801 100 E CB 0.065 29.742 29.700 -0.038 0.000 0.750 100 E HN 0.432 nan 8.360 nan 0.000 0.452 101 I N 0.716 121.208 120.570 -0.129 0.000 2.252 101 I HA -0.233 3.939 4.170 0.003 0.000 0.245 101 I C 2.571 178.587 176.117 -0.168 0.000 1.102 101 I CA 0.740 61.888 61.300 -0.254 0.000 1.385 101 I CB -0.354 37.275 38.000 -0.618 0.000 1.064 101 I HN 0.057 nan 8.210 nan 0.000 0.414 102 S N 0.703 116.371 115.700 -0.054 0.000 2.381 102 S HA -0.315 4.157 4.470 0.003 0.000 0.230 102 S C 2.030 176.621 174.600 -0.015 0.000 1.052 102 S CA 1.914 60.124 58.200 0.018 0.000 1.068 102 S CB -0.356 62.883 63.200 0.065 0.000 0.918 102 S HN 0.372 nan 8.310 nan 0.000 0.448 103 K N 0.355 120.741 120.400 -0.023 0.000 2.057 103 K HA -0.024 4.298 4.320 0.003 0.000 0.207 103 K C 1.918 178.501 176.600 -0.029 0.000 1.049 103 K CA 1.126 57.401 56.287 -0.021 0.000 0.931 103 K CB -0.172 32.317 32.500 -0.018 0.000 0.714 103 K HN 0.173 nan 8.250 nan 0.000 0.440 104 V N 0.957 120.844 119.914 -0.046 0.000 2.788 104 V HA -0.103 4.019 4.120 0.003 0.000 0.251 104 V C 1.935 178.002 176.094 -0.045 0.000 1.068 104 V CA 0.923 63.195 62.300 -0.047 0.000 1.090 104 V CB -0.089 31.697 31.823 -0.062 0.000 0.710 104 V HN 0.294 nan 8.190 nan 0.000 0.467 105 I N -0.176 120.362 120.570 -0.053 0.000 2.163 105 I HA -0.250 3.922 4.170 0.003 0.000 0.240 105 I C 2.494 178.601 176.117 -0.017 0.000 1.081 105 I CA 1.728 63.008 61.300 -0.034 0.000 1.353 105 I CB -0.513 37.469 38.000 -0.029 0.000 1.054 105 I HN 0.251 nan 8.210 nan 0.000 0.407 106 K N 1.252 121.641 120.400 -0.018 0.000 2.049 106 K HA -0.267 4.054 4.320 0.003 0.000 0.219 106 K C 2.035 178.629 176.600 -0.010 0.000 1.056 106 K CA 2.293 58.571 56.287 -0.016 0.000 0.946 106 K CB -0.622 31.868 32.500 -0.018 0.000 0.723 106 K HN 0.426 nan 8.250 nan 0.000 0.453 107 G N -0.417 108.375 108.800 -0.012 0.000 2.448 107 G HA2 -0.217 3.745 3.960 0.003 0.000 0.219 107 G HA3 -0.217 3.745 3.960 0.003 0.000 0.219 107 G C 1.453 176.350 174.900 -0.005 0.000 1.127 107 G CA 0.943 46.038 45.100 -0.009 0.000 0.766 107 G HN 0.503 nan 8.290 nan 0.000 0.552 108 A N 0.020 122.837 122.820 -0.006 0.000 1.970 108 A HA 0.329 4.650 4.320 0.003 0.000 0.216 108 A C 2.284 179.873 177.584 0.008 0.000 1.170 108 A CA 0.782 52.819 52.037 -0.000 0.000 0.645 108 A CB -0.113 18.886 19.000 -0.002 0.000 0.816 108 A HN 0.349 nan 8.150 nan 0.000 0.447 109 L N -1.641 119.587 121.223 0.009 0.000 2.357 109 L HA 0.077 4.418 4.340 0.003 0.000 0.211 109 L C 2.310 179.191 176.870 0.018 0.000 1.075 109 L CA 0.807 55.658 54.840 0.017 0.000 0.830 109 L CB -0.373 41.696 42.059 0.017 0.000 0.996 109 L HN 0.422 nan 8.230 nan 0.000 0.467 110 E N 1.126 121.333 120.200 0.011 0.000 2.086 110 E HA -0.231 4.121 4.350 0.003 0.000 0.200 110 E C -0.761 175.849 176.600 0.015 0.000 1.012 110 E CA 1.746 58.154 56.400 0.013 0.000 0.812 110 E CB -0.503 29.201 29.700 0.006 0.000 0.743 110 E HN 0.324 nan 8.360 nan 0.000 0.453 111 P HA -0.041 nan 4.420 nan 0.000 0.230 111 P C 0.228 177.535 177.300 0.013 0.000 1.158 111 P CA 1.281 64.386 63.100 0.008 0.000 0.769 111 P CB 0.215 31.917 31.700 0.003 0.000 0.807 112 A N -1.446 121.387 122.820 0.021 0.000 2.238 112 A HA 0.183 4.504 4.320 0.003 0.000 0.210 112 A C 0.794 178.403 177.584 0.040 0.000 1.179 112 A CA 0.260 52.315 52.037 0.029 0.000 0.827 112 A CB -0.430 18.591 19.000 0.036 0.000 0.856 112 A HN 0.119 nan 8.150 nan 0.000 0.488 113 L N 0.665 121.913 121.223 0.042 0.000 2.325 113 L HA 0.462 4.803 4.340 0.003 0.000 0.278 113 L C -0.562 176.339 176.870 0.051 0.000 1.023 113 L CA -0.621 54.256 54.840 0.061 0.000 0.811 113 L CB 1.869 43.969 42.059 0.069 0.000 1.249 113 L HN 0.179 nan 8.230 nan 0.000 0.431 114 I N 3.964 124.570 120.570 0.059 0.000 2.257 114 I HA 0.099 4.271 4.170 0.003 0.000 0.290 114 I C 0.927 177.049 176.117 0.008 0.000 1.137 114 I CA -0.211 61.096 61.300 0.012 0.000 1.255 114 I CB 0.475 38.461 38.000 -0.024 0.000 1.485 114 I HN 0.681 nan 8.210 nan 0.000 0.534 115 L N 3.162 124.403 121.223 0.030 0.000 2.156 115 L HA -0.135 4.207 4.340 0.003 0.000 0.208 115 L C 1.920 178.792 176.870 0.003 0.000 1.095 115 L CA 1.223 56.100 54.840 0.062 0.000 0.770 115 L CB -0.338 41.753 42.059 0.054 0.000 0.914 115 L HN 0.515 nan 8.230 nan 0.000 0.439 116 E N -0.205 119.967 120.200 -0.046 0.000 2.510 116 E HA -0.167 4.185 4.350 0.003 0.000 0.202 116 E C 1.868 178.376 176.600 -0.154 0.000 1.072 116 E CA 0.826 57.183 56.400 -0.072 0.000 0.883 116 E CB -0.275 29.388 29.700 -0.062 0.000 0.818 116 E HN 0.511 nan 8.360 nan 0.000 0.548 117 M N -0.634 118.785 119.600 -0.301 0.000 2.514 117 M HA 0.131 4.613 4.480 0.003 0.000 0.258 117 M C -0.091 175.710 176.300 -0.831 0.000 1.119 117 M CA 0.635 55.551 55.300 -0.640 0.000 1.111 117 M CB 0.446 32.437 32.600 -1.016 0.000 1.390 117 M HN 0.036 nan 8.290 nan 0.000 0.475 118 F N 0.150 120.101 119.950 0.002 0.000 2.646 118 F HA 0.376 4.905 4.527 0.003 0.000 0.336 118 F C -2.522 173.276 175.800 -0.003 0.000 1.437 118 F CA -2.187 55.814 58.000 0.002 0.000 1.142 118 F CB 0.216 39.220 39.000 0.006 0.000 1.530 118 F HN -0.149 nan 8.300 nan 0.000 0.591 119 P HA 0.218 nan 4.420 nan 0.000 0.274 119 P C 0.422 177.754 177.300 0.055 0.000 1.237 119 P CA -0.026 63.105 63.100 0.052 0.000 0.793 119 P CB 0.819 32.527 31.700 0.014 0.000 0.977 120 R N -2.033 118.486 120.500 0.032 0.000 3.892 120 R HA -0.117 4.224 4.340 0.003 0.000 0.441 120 R C -0.156 176.149 176.300 0.008 0.000 1.052 120 R CA 1.427 57.533 56.100 0.011 0.000 1.190 120 R CB -2.111 28.193 30.300 0.007 0.000 1.808 120 R HN 0.783 nan 8.270 nan 0.000 0.538 121 T N -2.864 111.712 114.554 0.038 0.000 2.949 121 T HA 0.857 5.209 4.350 0.003 0.000 0.287 121 T C -0.175 174.541 174.700 0.027 0.000 1.034 121 T CA -0.279 61.840 62.100 0.031 0.000 1.018 121 T CB 2.245 71.148 68.868 0.059 0.000 1.135 121 T HN 0.331 nan 8.240 nan 0.000 0.532 122 A N 1.343 124.172 122.820 0.014 0.000 2.342 122 A HA 0.765 5.087 4.320 0.003 0.000 0.323 122 A C -0.433 177.159 177.584 0.013 0.000 1.125 122 A CA -1.055 50.992 52.037 0.015 0.000 0.785 122 A CB 0.514 19.523 19.000 0.016 0.000 1.221 122 A HN 0.883 nan 8.150 nan 0.000 0.463 123 I N 2.497 123.072 120.570 0.007 0.000 2.330 123 I HA 0.237 4.408 4.170 0.003 0.000 0.289 123 I C -0.971 175.134 176.117 -0.020 0.000 1.001 123 I CA -0.601 60.698 61.300 -0.002 0.000 1.193 123 I CB 1.575 39.569 38.000 -0.010 0.000 1.345 123 I HN 0.507 nan 8.210 nan 0.000 0.461 124 D N 6.671 127.073 120.400 0.003 0.000 2.274 124 D HA 0.318 4.960 4.640 0.003 0.000 0.239 124 D C -0.402 175.761 176.300 -0.229 0.000 1.104 124 D CA -0.113 53.803 54.000 -0.141 0.000 0.840 124 D CB 2.371 43.170 40.800 -0.001 0.000 1.100 124 D HN 0.049 nan 8.370 nan 0.000 0.477 125 V N 3.511 123.173 119.914 -0.421 0.000 2.384 125 V HA 0.385 4.506 4.120 0.003 0.000 0.287 125 V C -0.448 175.324 176.094 -0.537 0.000 1.020 125 V CA -0.752 61.373 62.300 -0.293 0.000 0.850 125 V CB 0.564 32.316 31.823 -0.118 0.000 0.987 125 V HN 0.299 nan 8.190 nan 0.000 0.436 126 F N 5.155 125.176 119.950 0.118 0.000 2.426 126 F HA 0.625 5.154 4.527 0.003 0.000 0.348 126 F C 0.068 175.917 175.800 0.082 0.000 1.124 126 F CA -0.615 57.443 58.000 0.096 0.000 1.008 126 F CB 1.387 40.450 39.000 0.105 0.000 1.139 126 F HN 0.254 nan 8.300 nan 0.000 0.452 127 I N 3.984 124.674 120.570 0.201 0.000 2.328 127 I HA 0.270 4.442 4.170 0.003 0.000 0.287 127 I C -0.466 175.674 176.117 0.039 0.000 1.012 127 I CA -0.406 60.980 61.300 0.143 0.000 1.195 127 I CB 0.907 39.024 38.000 0.196 0.000 1.350 127 I HN 0.428 nan 8.210 nan 0.000 0.464 128 E N 6.058 126.284 120.200 0.043 0.000 2.129 128 E HA 0.234 4.585 4.350 0.003 0.000 0.268 128 E C -0.699 175.877 176.600 -0.040 0.000 0.900 128 E CA -0.561 55.820 56.400 -0.031 0.000 0.755 128 E CB 2.583 32.299 29.700 0.027 0.000 1.117 128 E HN 0.350 nan 8.360 nan 0.000 0.410 129 V N 5.684 125.504 119.914 -0.157 0.000 2.368 129 V HA 0.178 4.299 4.120 0.003 0.000 0.266 129 V C 0.604 176.678 176.094 -0.034 0.000 1.045 129 V CA -0.024 62.224 62.300 -0.087 0.000 0.899 129 V CB -0.135 31.620 31.823 -0.112 0.000 1.006 129 V HN 0.712 nan 8.190 nan 0.000 0.470 130 L N 3.997 125.274 121.223 0.091 0.000 2.249 130 L HA 0.361 4.703 4.340 0.003 0.000 0.207 130 L C 1.170 178.188 176.870 0.248 0.000 1.090 130 L CA 0.523 55.496 54.840 0.222 0.000 0.802 130 L CB -0.013 42.215 42.059 0.281 0.000 0.947 130 L HN 0.716 nan 8.230 nan 0.000 0.453 131 Q N -0.001 119.896 119.800 0.162 0.000 2.271 131 Q HA 0.653 4.995 4.340 0.003 0.000 0.268 131 Q C -1.504 174.543 176.000 0.078 0.000 1.021 131 Q CA -0.400 55.481 55.803 0.130 0.000 0.802 131 Q CB 2.626 31.445 28.738 0.135 0.000 1.282 131 Q HN 0.169 nan 8.270 nan 0.000 0.431 132 A N 2.519 125.371 122.820 0.053 0.000 2.320 132 A HA 0.630 4.951 4.320 0.003 0.000 0.334 132 A C -0.562 177.035 177.584 0.020 0.000 1.147 132 A CA -0.281 51.774 52.037 0.030 0.000 0.820 132 A CB 1.286 20.298 19.000 0.021 0.000 1.218 132 A HN 0.873 nan 8.150 nan 0.000 0.482 133 D N -0.941 119.458 120.400 -0.002 0.000 2.682 133 D HA 0.453 5.095 4.640 0.003 0.000 0.291 133 D C -0.328 175.946 176.300 -0.044 0.000 1.585 133 D CA 1.295 55.288 54.000 -0.011 0.000 0.845 133 D CB 0.470 41.278 40.800 0.013 0.000 1.323 133 D HN 1.659 nan 8.370 nan 0.000 0.438 134 A N -0.833 121.948 122.820 -0.065 0.000 2.435 134 A HA 0.412 4.733 4.320 0.003 0.000 0.686 134 A C 1.231 178.702 177.584 -0.189 0.000 0.138 134 A CA 0.369 52.345 52.037 -0.102 0.000 0.024 134 A CB -1.229 17.720 19.000 -0.085 0.000 3.974 134 A HN 1.231 nan 8.150 nan 0.000 0.548 135 G N 0.985 109.648 108.800 -0.228 0.000 2.160 135 G HA2 -0.049 3.913 3.960 0.003 0.000 0.251 135 G HA3 -0.049 3.913 3.960 0.003 0.000 0.251 135 G C 1.666 176.333 174.900 -0.389 0.000 1.008 135 G CA 1.786 46.650 45.100 -0.393 0.000 0.724 135 G HN 2.787 nan 8.290 nan 0.000 0.514 136 T N -1.311 113.132 114.554 -0.185 0.000 2.867 136 T HA -0.081 4.271 4.350 0.003 0.000 0.268 136 T C 2.286 176.968 174.700 -0.030 0.000 1.057 136 T CA 1.666 63.737 62.100 -0.049 0.000 1.136 136 T CB -0.212 68.744 68.868 0.146 0.000 0.874 136 T HN 0.865 nan 8.240 nan 0.000 0.466 137 R N 1.779 122.191 120.500 -0.147 0.000 2.075 137 R HA 0.054 4.396 4.340 0.003 0.000 0.226 137 R C 2.549 178.770 176.300 -0.131 0.000 1.114 137 R CA 1.437 57.419 56.100 -0.196 0.000 0.972 137 R CB -1.121 29.006 30.300 -0.289 0.000 0.869 137 R HN 0.442 nan 8.270 nan 0.000 0.437 138 V N -0.322 119.480 119.914 -0.186 0.000 2.343 138 V HA -0.043 4.079 4.120 0.003 0.000 0.247 138 V C 2.544 178.543 176.094 -0.158 0.000 1.051 138 V CA 1.658 63.853 62.300 -0.176 0.000 1.036 138 V CB -1.005 30.688 31.823 -0.216 0.000 0.654 138 V HN 0.392 nan 8.190 nan 0.000 0.451 139 A N 1.297 123.904 122.820 -0.354 0.000 1.902 139 A HA 0.047 4.368 4.320 0.003 0.000 0.217 139 A C 2.444 180.089 177.584 0.101 0.000 1.181 139 A CA 2.046 54.057 52.037 -0.043 0.000 0.623 139 A CB -1.618 17.323 19.000 -0.099 0.000 0.818 139 A HN 0.776 nan 8.150 nan 0.000 0.443 140 G N 0.064 108.903 108.800 0.065 0.000 2.440 140 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 140 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 140 G C 1.523 176.483 174.900 0.100 0.000 1.154 140 G CA 1.238 46.409 45.100 0.118 0.000 0.767 140 G HN 0.483 nan 8.290 nan 0.000 0.552 141 I N 0.652 121.263 120.570 0.069 0.000 2.252 141 I HA -0.135 4.036 4.170 0.003 0.000 0.245 141 I C 3.002 179.179 176.117 0.100 0.000 1.102 141 I CA 1.353 62.694 61.300 0.067 0.000 1.385 141 I CB -0.332 37.693 38.000 0.041 0.000 1.064 141 I HN 0.099 nan 8.210 nan 0.000 0.414 142 T N 0.693 115.333 114.554 0.144 0.000 2.674 142 T HA -0.186 4.166 4.350 0.003 0.000 0.265 142 T C 2.007 176.785 174.700 0.131 0.000 1.039 142 T CA 1.633 63.839 62.100 0.176 0.000 1.150 142 T CB -0.337 68.713 68.868 0.302 0.000 0.864 142 T HN 0.472 nan 8.240 nan 0.000 0.427 143 A N 1.066 123.962 122.820 0.126 0.000 2.014 143 A HA 0.312 4.634 4.320 0.003 0.000 0.218 143 A C 2.560 180.195 177.584 0.084 0.000 1.163 143 A CA 1.534 53.628 52.037 0.094 0.000 0.652 143 A CB -0.842 18.213 19.000 0.091 0.000 0.808 143 A HN 0.496 nan 8.150 nan 0.000 0.449 144 A N -0.253 122.619 122.820 0.086 0.000 1.930 144 A HA -0.021 4.301 4.320 0.003 0.000 0.217 144 A C 2.394 180.014 177.584 0.059 0.000 1.175 144 A CA 1.865 53.944 52.037 0.070 0.000 0.627 144 A CB -0.706 18.333 19.000 0.065 0.000 0.815 144 A HN 0.456 nan 8.150 nan 0.000 0.443 145 S N 0.244 115.985 115.700 0.068 0.000 2.368 145 S HA -0.105 4.367 4.470 0.003 0.000 0.225 145 S C 1.794 176.432 174.600 0.062 0.000 1.030 145 S CA 1.431 59.673 58.200 0.070 0.000 0.999 145 S CB -0.501 62.753 63.200 0.089 0.000 0.844 145 S HN 0.509 nan 8.310 nan 0.000 0.459 146 L N 1.075 122.333 121.223 0.059 0.000 2.131 146 L HA -0.141 4.201 4.340 0.003 0.000 0.210 146 L C 2.740 179.627 176.870 0.028 0.000 1.092 146 L CA 1.170 56.034 54.840 0.040 0.000 0.759 146 L CB -0.617 41.460 42.059 0.031 0.000 0.903 146 L HN 0.357 nan 8.230 nan 0.000 0.435 147 A N -0.300 122.541 122.820 0.034 0.000 1.968 147 A HA -0.076 4.246 4.320 0.003 0.000 0.217 147 A C 2.207 179.795 177.584 0.007 0.000 1.169 147 A CA 0.950 52.999 52.037 0.020 0.000 0.638 147 A CB -0.443 18.579 19.000 0.036 0.000 0.812 147 A HN 0.339 nan 8.150 nan 0.000 0.446 148 L N -0.856 120.379 121.223 0.021 0.000 2.141 148 L HA -0.137 4.205 4.340 0.003 0.000 0.209 148 L C 2.970 179.857 176.870 0.028 0.000 1.094 148 L CA 0.975 55.827 54.840 0.019 0.000 0.763 148 L CB -0.330 41.750 42.059 0.034 0.000 0.908 148 L HN 0.426 nan 8.230 nan 0.000 0.437 149 A N -0.655 122.189 122.820 0.040 0.000 1.970 149 A HA -0.213 4.109 4.320 0.003 0.000 0.216 149 A C 1.932 179.540 177.584 0.040 0.000 1.170 149 A CA 1.607 53.679 52.037 0.058 0.000 0.645 149 A CB -0.410 18.631 19.000 0.069 0.000 0.816 149 A HN 0.362 nan 8.150 nan 0.000 0.447 150 D N 0.135 120.537 120.400 0.004 0.000 2.144 150 D HA 0.011 4.653 4.640 0.003 0.000 0.200 150 D C 1.739 178.023 176.300 -0.027 0.000 0.978 150 D CA 1.325 55.308 54.000 -0.028 0.000 0.833 150 D CB -0.127 40.650 40.800 -0.038 0.000 0.961 150 D HN 0.322 nan 8.370 nan 0.000 0.470 151 A N -0.844 121.959 122.820 -0.028 0.000 2.259 151 A HA 0.434 4.756 4.320 0.003 0.000 0.208 151 A C 1.659 179.225 177.584 -0.031 0.000 1.201 151 A CA 0.858 52.864 52.037 -0.050 0.000 0.824 151 A CB -0.686 18.269 19.000 -0.076 0.000 0.838 151 A HN 0.391 nan 8.150 nan 0.000 0.485 152 G N -0.576 108.232 108.800 0.012 0.000 2.176 152 G HA2 -0.238 3.724 3.960 0.003 0.000 0.252 152 G HA3 -0.238 3.724 3.960 0.003 0.000 0.252 152 G C 0.028 174.965 174.900 0.062 0.000 1.024 152 G CA 0.358 45.487 45.100 0.047 0.000 0.755 152 G HN 0.498 nan 8.290 nan 0.000 0.507 153 I N 1.347 121.949 120.570 0.054 0.000 2.371 153 I HA 0.279 4.450 4.170 0.003 0.000 0.290 153 I C -1.744 174.463 176.117 0.149 0.000 1.028 153 I CA -2.239 59.121 61.300 0.100 0.000 1.345 153 I CB 1.274 39.300 38.000 0.043 0.000 1.407 153 I HN -0.096 nan 8.210 nan 0.000 0.501 154 P HA 0.335 nan 4.420 nan 0.000 0.276 154 P C -0.940 176.428 177.300 0.114 0.000 1.235 154 P CA -0.129 63.056 63.100 0.142 0.000 0.772 154 P CB 0.643 32.417 31.700 0.123 0.000 0.871 155 M N 2.061 121.711 119.600 0.083 0.000 2.421 155 M HA 0.338 4.819 4.480 0.003 0.000 0.287 155 M C 0.955 177.289 176.300 0.056 0.000 1.183 155 M CA -0.615 54.727 55.300 0.071 0.000 0.916 155 M CB 3.151 35.798 32.600 0.078 0.000 1.701 155 M HN 0.190 nan 8.290 nan 0.000 0.470 156 R N 0.271 120.797 120.500 0.043 0.000 2.189 156 R HA 0.069 4.410 4.340 0.003 0.000 0.218 156 R C -0.138 176.185 176.300 0.038 0.000 1.074 156 R CA 0.803 56.922 56.100 0.031 0.000 0.991 156 R CB 0.123 30.433 30.300 0.017 0.000 0.883 156 R HN 0.572 nan 8.270 nan 0.000 0.457 157 D N -1.859 118.574 120.400 0.054 0.000 2.807 157 D HA 0.173 4.815 4.640 0.003 0.000 0.279 157 D C -1.163 175.197 176.300 0.101 0.000 1.247 157 D CA -0.560 53.486 54.000 0.076 0.000 0.749 157 D CB 0.785 41.598 40.800 0.021 0.000 1.264 157 D HN -0.195 nan 8.370 nan 0.000 0.421 158 L N 0.434 121.760 121.223 0.172 0.000 2.453 158 L HA 0.478 4.820 4.340 0.003 0.000 0.261 158 L C 0.131 177.076 176.870 0.125 0.000 1.179 158 L CA -0.744 54.204 54.840 0.181 0.000 0.813 158 L CB 0.899 43.133 42.059 0.292 0.000 1.110 158 L HN 0.127 nan 8.230 nan 0.000 0.466 159 V N 1.520 121.500 119.914 0.110 0.000 2.357 159 V HA 0.566 4.688 4.120 0.003 0.000 0.284 159 V C 0.230 176.390 176.094 0.111 0.000 1.018 159 V CA -0.524 61.821 62.300 0.075 0.000 0.841 159 V CB 1.232 33.086 31.823 0.051 0.000 0.991 159 V HN 0.844 nan 8.190 nan 0.000 0.437 160 A N 4.177 127.058 122.820 0.101 0.000 2.325 160 A HA 1.005 5.327 4.320 0.003 0.000 0.333 160 A C -0.074 177.582 177.584 0.121 0.000 1.155 160 A CA -0.201 51.923 52.037 0.146 0.000 0.814 160 A CB 1.550 20.659 19.000 0.181 0.000 1.206 160 A HN 1.404 nan 8.150 nan 0.000 0.482 161 A N 0.065 122.993 122.820 0.180 0.000 2.539 161 A HA 0.777 5.099 4.320 0.003 0.000 0.296 161 A C -0.897 176.848 177.584 0.268 0.000 1.073 161 A CA -0.310 51.820 52.037 0.156 0.000 0.700 161 A CB 1.193 20.250 19.000 0.095 0.000 1.296 161 A HN 2.149 nan 8.150 nan 0.000 0.405 162 C N 0.547 119.953 119.300 0.177 0.000 3.284 162 C HA 0.783 5.245 4.460 0.003 0.000 0.338 162 C C -0.464 174.577 174.990 0.084 0.000 1.237 162 C CA 0.438 59.593 59.018 0.227 0.000 1.276 162 C CB 0.841 28.761 27.740 0.301 0.000 1.601 162 C HN 1.904 nan 8.230 nan 0.000 0.494 163 A N 2.645 125.493 122.820 0.046 0.000 2.324 163 A HA 0.942 5.264 4.320 0.003 0.000 0.330 163 A C -0.125 177.490 177.584 0.053 0.000 1.165 163 A CA 0.304 52.351 52.037 0.016 0.000 0.813 163 A CB 1.167 20.141 19.000 -0.044 0.000 1.197 163 A HN 2.008 nan 8.150 nan 0.000 0.484 164 A N 0.852 123.698 122.820 0.044 0.000 2.313 164 A HA 0.983 5.304 4.320 0.003 0.000 0.323 164 A C 0.299 177.913 177.584 0.050 0.000 1.133 164 A CA -0.093 51.976 52.037 0.054 0.000 0.847 164 A CB 1.440 20.467 19.000 0.045 0.000 1.308 164 A HN 2.117 nan 8.150 nan 0.000 0.475 165 G N -0.535 108.300 108.800 0.059 0.000 2.663 165 G HA2 0.552 4.513 3.960 0.003 0.000 0.299 165 G HA3 0.552 4.513 3.960 0.003 0.000 0.299 165 G C -1.526 173.414 174.900 0.066 0.000 1.372 165 G CA -0.581 44.554 45.100 0.059 0.000 0.781 165 G HN 0.708 nan 8.290 nan 0.000 0.491 166 K N -0.016 120.424 120.400 0.067 0.000 2.450 166 K HA 0.568 4.889 4.320 0.003 0.000 0.257 166 K C -1.235 175.403 176.600 0.063 0.000 0.953 166 K CA -0.690 55.637 56.287 0.068 0.000 0.844 166 K CB 1.147 33.693 32.500 0.076 0.000 1.103 166 K HN 0.511 nan 8.250 nan 0.000 0.429 167 I N 0.413 121.016 120.570 0.055 0.000 2.545 167 I HA 0.396 4.567 4.170 0.003 0.000 0.292 167 I C -0.381 175.763 176.117 0.046 0.000 1.040 167 I CA -0.694 60.639 61.300 0.055 0.000 1.068 167 I CB 1.566 39.598 38.000 0.053 0.000 1.251 167 I HN 0.777 nan 8.210 nan 0.000 0.424 168 E N 3.833 124.062 120.200 0.048 0.000 2.165 168 E HA -0.122 4.230 4.350 0.003 0.000 0.203 168 E C 1.239 177.861 176.600 0.037 0.000 1.335 168 E CA 1.366 57.789 56.400 0.039 0.000 0.708 168 E CB -1.341 28.377 29.700 0.029 0.000 1.105 168 E HN 1.483 nan 8.360 nan 0.000 0.346 169 G N -0.885 107.942 108.800 0.045 0.000 2.268 169 G HA2 -0.324 3.638 3.960 0.003 0.000 0.240 169 G HA3 -0.324 3.638 3.960 0.003 0.000 0.240 169 G C 0.024 174.953 174.900 0.048 0.000 1.010 169 G CA 0.350 45.477 45.100 0.045 0.000 0.618 169 G HN 0.314 nan 8.290 nan 0.000 0.516 170 E N 0.855 121.081 120.200 0.045 0.000 2.204 170 E HA 0.500 4.851 4.350 0.003 0.000 0.276 170 E C 0.217 176.855 176.600 0.062 0.000 0.974 170 E CA -0.861 55.568 56.400 0.049 0.000 0.815 170 E CB 1.608 31.324 29.700 0.028 0.000 1.119 170 E HN 0.219 nan 8.360 nan 0.000 0.393 171 I N 3.037 123.659 120.570 0.085 0.000 2.471 171 I HA 0.083 4.254 4.170 0.003 0.000 0.286 171 I C 0.565 176.763 176.117 0.134 0.000 1.079 171 I CA -0.203 61.157 61.300 0.101 0.000 1.398 171 I CB 0.217 38.275 38.000 0.097 0.000 1.403 171 I HN 0.229 nan 8.210 nan 0.000 0.530 172 V N 5.725 125.703 119.914 0.108 0.000 3.040 172 V HA 0.612 4.733 4.120 0.003 0.000 0.312 172 V C -0.873 175.293 176.094 0.120 0.000 1.115 172 V CA -1.115 61.243 62.300 0.097 0.000 0.998 172 V CB 2.410 34.251 31.823 0.029 0.000 1.042 172 V HN 0.465 nan 8.190 nan 0.000 0.433 173 L N 3.316 124.622 121.223 0.138 0.000 2.292 173 L HA 0.678 5.020 4.340 0.003 0.000 0.284 173 L C 0.053 176.995 176.870 0.120 0.000 1.065 173 L CA 1.064 55.987 54.840 0.139 0.000 0.806 173 L CB 0.264 42.428 42.059 0.176 0.000 1.175 173 L HN 1.189 nan 8.230 nan 0.000 0.431 174 D N 3.548 124.021 120.400 0.121 0.000 3.437 174 D HA -0.209 4.433 4.640 0.003 0.000 0.243 174 D C -0.786 175.568 176.300 0.089 0.000 1.104 174 D CA 0.589 54.673 54.000 0.140 0.000 1.009 174 D CB -0.659 40.306 40.800 0.276 0.000 0.937 174 D HN 0.538 nan 8.370 nan 0.000 0.417 175 L N 2.143 123.390 121.223 0.039 0.000 2.514 175 L HA 0.085 4.427 4.340 0.003 0.000 0.280 175 L C 1.903 178.775 176.870 0.004 0.000 1.223 175 L CA 0.376 55.226 54.840 0.017 0.000 0.864 175 L CB 0.056 42.113 42.059 -0.004 0.000 1.118 175 L HN 0.490 nan 8.230 nan 0.000 0.494 176 N N 2.151 120.858 118.700 0.012 0.000 2.495 176 N HA 0.146 4.888 4.740 0.003 0.000 0.294 176 N C 0.591 176.081 175.510 -0.032 0.000 1.276 176 N CA -0.993 52.057 53.050 -0.000 0.000 0.973 176 N CB 1.158 39.659 38.487 0.024 0.000 1.143 176 N HN 0.527 nan 8.380 nan 0.000 0.589 177 K N 0.213 120.590 120.400 -0.038 0.000 2.020 177 K HA -0.236 4.086 4.320 0.003 0.000 0.212 177 K C 1.511 178.036 176.600 -0.125 0.000 1.050 177 K CA 2.047 58.289 56.287 -0.075 0.000 0.929 177 K CB -0.155 32.312 32.500 -0.056 0.000 0.714 177 K HN 0.475 nan 8.250 nan 0.000 0.443 178 E N 0.822 120.973 120.200 -0.082 0.000 2.058 178 E HA -0.195 4.156 4.350 0.003 0.000 0.194 178 E C 1.881 178.446 176.600 -0.058 0.000 0.997 178 E CA 1.852 58.206 56.400 -0.078 0.000 0.801 178 E CB -0.137 29.605 29.700 0.069 0.000 0.746 178 E HN 0.455 nan 8.360 nan 0.000 0.450 179 E N 0.328 120.526 120.200 -0.004 0.000 2.106 179 E HA -0.177 4.175 4.350 0.003 0.000 0.192 179 E C 1.725 178.317 176.600 -0.013 0.000 0.984 179 E CA 1.122 57.536 56.400 0.024 0.000 0.806 179 E CB -0.075 29.642 29.700 0.028 0.000 0.750 179 E HN 0.193 nan 8.360 nan 0.000 0.458 180 D N 0.928 121.294 120.400 -0.057 0.000 2.097 180 D HA -0.140 4.501 4.640 0.003 0.000 0.197 180 D C 1.649 177.878 176.300 -0.119 0.000 0.984 180 D CA 1.004 54.963 54.000 -0.068 0.000 0.826 180 D CB -0.145 40.609 40.800 -0.077 0.000 0.973 180 D HN -0.026 nan 8.370 nan 0.000 0.460 181 N N -0.458 118.085 118.700 -0.261 0.000 2.036 181 N HA -0.191 4.550 4.740 0.003 0.000 0.195 181 N C 1.527 176.851 175.510 -0.310 0.000 1.037 181 N CA 1.215 54.001 53.050 -0.441 0.000 0.855 181 N CB -0.608 37.359 38.487 -0.867 0.000 1.033 181 N HN 0.477 nan 8.380 nan 0.000 0.423 182 Y N -0.198 120.108 120.300 0.010 0.000 2.458 182 Y HA 0.359 4.911 4.550 0.003 0.000 0.256 182 Y C 1.764 177.673 175.900 0.014 0.000 1.159 182 Y CA -0.635 57.471 58.100 0.010 0.000 1.261 182 Y CB 0.176 38.642 38.460 0.009 0.000 1.119 182 Y HN -0.032 nan 8.280 nan 0.000 0.524 183 G N 0.603 109.475 108.800 0.120 0.000 2.516 183 G HA2 0.087 4.049 3.960 0.003 0.000 0.276 183 G HA3 0.087 4.049 3.960 0.003 0.000 0.276 183 G C 0.281 175.231 174.900 0.083 0.000 1.390 183 G CA -0.199 44.955 45.100 0.090 0.000 1.050 183 G HN 0.296 nan 8.290 nan 0.000 0.519 184 E N -1.207 119.040 120.200 0.078 0.000 2.447 184 E HA 0.469 4.821 4.350 0.003 0.000 0.204 184 E C 0.473 177.130 176.600 0.095 0.000 0.977 184 E CA 0.461 56.914 56.400 0.089 0.000 0.950 184 E CB 0.974 30.733 29.700 0.099 0.000 0.975 184 E HN 0.582 nan 8.360 nan 0.000 0.496 185 A N 0.843 123.711 122.820 0.079 0.000 2.594 185 A HA 0.481 4.803 4.320 0.003 0.000 0.296 185 A C -2.008 175.613 177.584 0.062 0.000 1.056 185 A CA -0.789 51.296 52.037 0.080 0.000 0.693 185 A CB 1.506 20.565 19.000 0.100 0.000 1.278 185 A HN -0.032 nan 8.150 nan 0.000 0.408 186 D N 0.987 121.419 120.400 0.053 0.000 2.696 186 D HA 0.540 5.182 4.640 0.003 0.000 0.251 186 D C -1.405 174.927 176.300 0.053 0.000 1.188 186 D CA -0.082 53.940 54.000 0.036 0.000 0.876 186 D CB 1.897 42.701 40.800 0.006 0.000 1.334 186 D HN 0.363 nan 8.370 nan 0.000 0.540 187 V N 6.117 126.067 119.914 0.061 0.000 2.276 187 V HA 0.381 4.503 4.120 0.003 0.000 0.268 187 V C -2.183 173.936 176.094 0.042 0.000 1.032 187 V CA -1.407 60.947 62.300 0.090 0.000 0.810 187 V CB 0.977 32.872 31.823 0.120 0.000 1.060 187 V HN 0.460 nan 8.190 nan 0.000 0.446 188 P HA 0.338 nan 4.420 nan 0.000 0.276 188 P C -0.640 176.665 177.300 0.010 0.000 1.230 188 P CA 0.028 63.124 63.100 -0.006 0.000 0.776 188 P CB 1.833 33.510 31.700 -0.040 0.000 0.888 189 V N 2.104 122.022 119.914 0.007 0.000 2.823 189 V HA 0.774 4.895 4.120 0.003 0.000 0.312 189 V C -0.022 176.080 176.094 0.014 0.000 1.072 189 V CA -0.894 61.410 62.300 0.007 0.000 0.937 189 V CB 1.969 33.787 31.823 -0.008 0.000 1.013 189 V HN 0.730 nan 8.190 nan 0.000 0.430 190 A N 4.770 127.595 122.820 0.009 0.000 2.371 190 A HA 1.001 5.323 4.320 0.003 0.000 0.311 190 A C -0.945 176.640 177.584 0.002 0.000 1.068 190 A CA -0.517 51.529 52.037 0.016 0.000 0.744 190 A CB 1.292 20.301 19.000 0.015 0.000 1.239 190 A HN 0.994 nan 8.150 nan 0.000 0.435 191 I N -1.235 119.332 120.570 -0.005 0.000 2.969 191 I HA 0.611 4.783 4.170 0.003 0.000 0.307 191 I C -0.479 175.602 176.117 -0.060 0.000 1.149 191 I CA -1.056 60.222 61.300 -0.037 0.000 1.008 191 I CB 2.214 40.178 38.000 -0.060 0.000 1.232 191 I HN 0.502 nan 8.210 nan 0.000 0.435 192 M N 3.484 123.038 119.600 -0.078 0.000 2.111 192 M HA 0.334 4.816 4.480 0.003 0.000 0.351 192 M C -2.001 174.183 176.300 -0.193 0.000 1.214 192 M CA -1.401 53.832 55.300 -0.111 0.000 1.120 192 M CB 1.008 33.572 32.600 -0.060 0.000 1.443 192 M HN 0.391 nan 8.290 nan 0.000 0.429 193 P HA -0.136 nan 4.420 nan 0.000 0.215 193 P C 1.504 178.622 177.300 -0.303 0.000 1.157 193 P CA 1.292 64.120 63.100 -0.454 0.000 0.868 193 P CB 0.143 31.210 31.700 -1.055 0.000 0.788 194 L N -1.082 119.970 121.223 -0.285 0.000 2.089 194 L HA -0.205 4.137 4.340 0.003 0.000 0.213 194 L C 1.832 178.651 176.870 -0.084 0.000 1.079 194 L CA 1.795 56.560 54.840 -0.126 0.000 0.758 194 L CB -0.614 41.414 42.059 -0.052 0.000 0.891 194 L HN 0.044 nan 8.230 nan 0.000 0.433 195 K N -1.046 119.303 120.400 -0.085 0.000 2.413 195 K HA 0.147 4.468 4.320 0.003 0.000 0.204 195 K C -0.035 176.529 176.600 -0.060 0.000 1.041 195 K CA -0.153 56.100 56.287 -0.057 0.000 1.082 195 K CB 0.598 33.074 32.500 -0.041 0.000 0.871 195 K HN 0.128 nan 8.250 nan 0.000 0.535 196 N N 2.666 121.318 118.700 -0.081 0.000 2.740 196 N HA -0.175 4.566 4.740 0.003 0.000 0.248 196 N C -1.439 174.038 175.510 -0.055 0.000 1.062 196 N CA 0.936 53.944 53.050 -0.071 0.000 0.704 196 N CB -0.684 37.769 38.487 -0.058 0.000 0.968 196 N HN 0.298 nan 8.380 nan 0.000 0.547 197 D N 0.989 121.356 120.400 -0.055 0.000 2.329 197 D HA 0.344 4.986 4.640 0.003 0.000 0.232 197 D C 0.789 177.069 176.300 -0.034 0.000 1.088 197 D CA -0.278 53.699 54.000 -0.038 0.000 0.835 197 D CB 0.982 41.763 40.800 -0.032 0.000 1.078 197 D HN 0.195 nan 8.370 nan 0.000 0.495 198 I N 2.063 122.618 120.570 -0.025 0.000 2.379 198 I HA 0.027 4.198 4.170 0.003 0.000 0.290 198 I C 1.769 177.881 176.117 -0.008 0.000 1.063 198 I CA -0.010 61.280 61.300 -0.017 0.000 1.351 198 I CB 0.889 38.882 38.000 -0.013 0.000 1.410 198 I HN 0.341 nan 8.210 nan 0.000 0.505 199 T N 3.807 118.357 114.554 -0.007 0.000 3.001 199 T HA 0.281 4.633 4.350 0.003 0.000 0.251 199 T C 0.088 174.788 174.700 -0.001 0.000 1.040 199 T CA -0.076 62.022 62.100 -0.003 0.000 0.985 199 T CB 0.243 69.109 68.868 -0.002 0.000 1.011 199 T HN 0.407 nan 8.240 nan 0.000 0.509 200 L N 0.738 121.962 121.223 0.001 0.000 2.436 200 L HA 0.737 5.078 4.340 0.003 0.000 0.268 200 L C -1.936 174.942 176.870 0.014 0.000 0.974 200 L CA -1.044 53.796 54.840 0.001 0.000 0.826 200 L CB 2.326 44.380 42.059 -0.008 0.000 1.291 200 L HN 0.200 nan 8.230 nan 0.000 0.406 201 L N 4.907 126.146 121.223 0.027 0.000 2.580 201 L HA 0.514 4.855 4.340 0.003 0.000 0.266 201 L C -1.572 175.341 176.870 0.071 0.000 0.955 201 L CA -0.190 54.690 54.840 0.065 0.000 0.886 201 L CB 1.894 44.013 42.059 0.101 0.000 1.263 201 L HN 0.757 nan 8.230 nan 0.000 0.406 202 Q N 4.533 124.377 119.800 0.075 0.000 2.421 202 Q HA 0.644 4.986 4.340 0.003 0.000 0.280 202 Q C -1.272 174.786 176.000 0.096 0.000 1.085 202 Q CA -0.828 55.007 55.803 0.053 0.000 0.807 202 Q CB 3.716 32.458 28.738 0.005 0.000 1.405 202 Q HN 0.392 nan 8.270 nan 0.000 0.419 203 M N 2.065 121.697 119.600 0.054 0.000 2.326 203 M HA 0.408 4.889 4.480 0.003 0.000 0.292 203 M C -2.146 174.159 176.300 0.009 0.000 1.081 203 M CA -0.420 54.916 55.300 0.061 0.000 0.919 203 M CB 2.089 34.697 32.600 0.014 0.000 1.634 203 M HN 0.700 nan 8.290 nan 0.000 0.451 204 D N 2.653 123.070 120.400 0.027 0.000 2.593 204 D HA 0.810 5.452 4.640 0.003 0.000 0.251 204 D C -0.041 176.286 176.300 0.044 0.000 1.140 204 D CA 0.943 54.955 54.000 0.020 0.000 0.855 204 D CB 1.532 42.336 40.800 0.008 0.000 1.267 204 D HN 0.956 nan 8.370 nan 0.000 0.532 205 G N 2.047 110.885 108.800 0.063 0.000 2.255 205 G HA2 0.055 4.017 3.960 0.003 0.000 0.216 205 G HA3 0.055 4.017 3.960 0.003 0.000 0.216 205 G C -1.943 173.079 174.900 0.203 0.000 1.307 205 G CA -0.783 44.382 45.100 0.108 0.000 1.162 205 G HN 0.378 nan 8.290 nan 0.000 0.494 206 Y N 0.446 120.752 120.300 0.010 0.000 2.307 206 Y HA 0.754 5.305 4.550 0.002 0.000 0.323 206 Y C -0.581 175.332 175.900 0.022 0.000 1.100 206 Y CA -0.802 57.301 58.100 0.006 0.000 1.140 206 Y CB 1.031 39.495 38.460 0.007 0.000 1.159 206 Y HN 0.644 nan 8.280 nan 0.000 0.436 207 L N 3.978 125.081 121.223 -0.199 0.000 2.393 207 L HA 0.613 4.955 4.340 0.003 0.000 0.260 207 L C 0.088 176.845 176.870 -0.188 0.000 1.002 207 L CA -1.145 53.633 54.840 -0.103 0.000 0.818 207 L CB 2.774 44.858 42.059 0.042 0.000 1.369 207 L HN 0.631 nan 8.230 nan 0.000 0.412 208 T N -2.798 111.700 114.554 -0.093 0.000 2.788 208 T HA 0.157 4.509 4.350 0.003 0.000 0.280 208 T C 0.880 175.580 174.700 0.001 0.000 0.984 208 T CA -0.456 61.599 62.100 -0.076 0.000 0.972 208 T CB 1.435 70.281 68.868 -0.038 0.000 1.039 208 T HN 0.732 nan 8.240 nan 0.000 0.530 209 K N 0.016 120.421 120.400 0.009 0.000 2.026 209 K HA -0.163 4.159 4.320 0.003 0.000 0.208 209 K C 1.499 178.161 176.600 0.104 0.000 1.048 209 K CA 1.710 58.042 56.287 0.074 0.000 0.929 209 K CB -0.340 32.183 32.500 0.040 0.000 0.713 209 K HN 0.585 nan 8.250 nan 0.000 0.439 210 D N 0.629 121.058 120.400 0.049 0.000 2.264 210 D HA -0.110 4.531 4.640 0.003 0.000 0.208 210 D C 1.560 177.877 176.300 0.029 0.000 0.966 210 D CA 1.010 55.028 54.000 0.030 0.000 0.864 210 D CB 0.179 40.988 40.800 0.015 0.000 0.933 210 D HN 0.411 nan 8.370 nan 0.000 0.499 211 E N -0.481 119.749 120.200 0.051 0.000 2.086 211 E HA -0.045 4.307 4.350 0.003 0.000 0.190 211 E C 1.805 178.459 176.600 0.091 0.000 0.975 211 E CA -0.002 56.433 56.400 0.058 0.000 0.813 211 E CB -0.064 29.671 29.700 0.058 0.000 0.768 211 E HN 0.206 nan 8.360 nan 0.000 0.457 212 F N 1.541 121.477 119.950 -0.024 0.000 2.025 212 F HA -0.324 4.204 4.527 0.002 0.000 0.297 212 F C 1.957 177.749 175.800 -0.013 0.000 1.132 212 F CA 1.225 59.213 58.000 -0.020 0.000 1.191 212 F CB -0.011 38.971 39.000 -0.031 0.000 0.963 212 F HN -0.025 nan 8.300 nan 0.000 0.481 213 I N 1.017 121.462 120.570 -0.209 0.000 2.151 213 I HA -0.285 3.887 4.170 0.003 0.000 0.243 213 I C 2.383 178.374 176.117 -0.209 0.000 1.080 213 I CA 1.459 62.590 61.300 -0.281 0.000 1.339 213 I CB -1.617 36.326 38.000 -0.096 0.000 1.039 213 I HN 0.308 nan 8.210 nan 0.000 0.409 214 E N 0.937 121.071 120.200 -0.111 0.000 2.085 214 E HA -0.208 4.144 4.350 0.003 0.000 0.194 214 E C 2.322 178.865 176.600 -0.095 0.000 0.994 214 E CA 1.562 57.912 56.400 -0.083 0.000 0.801 214 E CB -0.398 29.282 29.700 -0.034 0.000 0.743 214 E HN 0.506 nan 8.360 nan 0.000 0.453 215 A N 1.332 124.093 122.820 -0.097 0.000 1.883 215 A HA -0.171 4.151 4.320 0.003 0.000 0.217 215 A C 2.691 180.187 177.584 -0.147 0.000 1.186 215 A CA 1.790 53.778 52.037 -0.081 0.000 0.624 215 A CB -0.872 18.113 19.000 -0.025 0.000 0.822 215 A HN 0.139 nan 8.150 nan 0.000 0.444 216 V N -0.062 119.664 119.914 -0.313 0.000 2.287 216 V HA -0.322 3.799 4.120 0.003 0.000 0.248 216 V C 2.520 178.507 176.094 -0.178 0.000 1.053 216 V CA 2.575 64.688 62.300 -0.312 0.000 1.027 216 V CB -0.721 30.784 31.823 -0.531 0.000 0.646 216 V HN 0.570 nan 8.190 nan 0.000 0.447 217 K N -0.636 119.664 120.400 -0.166 0.000 2.026 217 K HA -0.196 4.125 4.320 0.003 0.000 0.208 217 K C 2.060 178.611 176.600 -0.083 0.000 1.048 217 K CA 1.529 57.749 56.287 -0.113 0.000 0.929 217 K CB -0.424 32.012 32.500 -0.108 0.000 0.713 217 K HN 0.271 nan 8.250 nan 0.000 0.439 218 L N 0.905 122.085 121.223 -0.072 0.000 2.017 218 L HA -0.131 4.211 4.340 0.003 0.000 0.208 218 L C 2.108 178.978 176.870 -0.000 0.000 1.073 218 L CA 1.997 56.816 54.840 -0.036 0.000 0.745 218 L CB -0.846 41.216 42.059 0.005 0.000 0.894 218 L HN 0.155 nan 8.230 nan 0.000 0.432 219 A N -0.387 122.433 122.820 -0.000 0.000 1.933 219 A HA -0.185 4.136 4.320 0.003 0.000 0.218 219 A C 2.284 179.880 177.584 0.021 0.000 1.175 219 A CA 2.030 54.082 52.037 0.026 0.000 0.628 219 A CB -0.884 18.123 19.000 0.011 0.000 0.814 219 A HN 0.530 nan 8.150 nan 0.000 0.444 220 I N -0.556 120.005 120.570 -0.015 0.000 2.286 220 I HA -0.293 3.879 4.170 0.003 0.000 0.248 220 I C 2.469 178.581 176.117 -0.009 0.000 1.115 220 I CA 1.617 62.905 61.300 -0.021 0.000 1.392 220 I CB -0.266 37.705 38.000 -0.048 0.000 1.065 220 I HN 0.310 nan 8.210 nan 0.000 0.418 221 K N 0.669 121.061 120.400 -0.012 0.000 2.026 221 K HA -0.110 4.212 4.320 0.003 0.000 0.208 221 K C 2.202 178.818 176.600 0.025 0.000 1.048 221 K CA 1.523 57.808 56.287 -0.004 0.000 0.929 221 K CB -0.532 31.954 32.500 -0.024 0.000 0.713 221 K HN 0.426 nan 8.250 nan 0.000 0.439 222 G N 1.035 109.864 108.800 0.048 0.000 2.432 222 G HA2 -0.243 3.718 3.960 0.003 0.000 0.219 222 G HA3 -0.243 3.718 3.960 0.003 0.000 0.219 222 G C 1.602 176.556 174.900 0.090 0.000 1.135 222 G CA 0.903 46.049 45.100 0.076 0.000 0.767 222 G HN 0.346 nan 8.290 nan 0.000 0.550 223 A N 0.860 123.737 122.820 0.095 0.000 1.902 223 A HA -0.005 4.317 4.320 0.003 0.000 0.217 223 A C 2.295 179.938 177.584 0.097 0.000 1.181 223 A CA 1.889 53.990 52.037 0.107 0.000 0.623 223 A CB -0.329 18.716 19.000 0.075 0.000 0.818 223 A HN 0.369 nan 8.150 nan 0.000 0.443 224 K N -0.379 120.060 120.400 0.065 0.000 2.097 224 K HA -0.057 4.265 4.320 0.003 0.000 0.206 224 K C 2.324 179.000 176.600 0.127 0.000 1.049 224 K CA 1.027 57.369 56.287 0.092 0.000 0.933 224 K CB -0.317 32.206 32.500 0.038 0.000 0.717 224 K HN 0.450 nan 8.250 nan 0.000 0.442 225 A N 1.043 123.901 122.820 0.063 0.000 1.877 225 A HA -0.134 4.188 4.320 0.003 0.000 0.216 225 A C 2.343 179.924 177.584 -0.004 0.000 1.186 225 A CA 1.487 53.537 52.037 0.021 0.000 0.620 225 A CB -0.658 18.337 19.000 -0.007 0.000 0.822 225 A HN 0.080 nan 8.150 nan 0.000 0.443 226 V N -1.398 118.515 119.914 -0.003 0.000 2.515 226 V HA -0.239 3.883 4.120 0.003 0.000 0.250 226 V C 2.321 178.437 176.094 0.037 0.000 1.058 226 V CA 1.886 64.153 62.300 -0.055 0.000 1.064 226 V CB -1.011 30.777 31.823 -0.059 0.000 0.675 226 V HN 0.714 nan 8.190 nan 0.000 0.461 227 Y N 1.270 121.556 120.300 -0.022 0.000 2.224 227 Y HA -0.235 4.316 4.550 0.003 0.000 0.289 227 Y C 2.594 178.486 175.900 -0.013 0.000 1.146 227 Y CA 1.666 59.762 58.100 -0.006 0.000 1.182 227 Y CB -0.186 38.276 38.460 0.003 0.000 0.983 227 Y HN 0.262 nan 8.280 nan 0.000 0.524 228 Q N 0.211 119.957 119.800 -0.090 0.000 2.291 228 Q HA -0.159 4.183 4.340 0.003 0.000 0.205 228 Q C 1.934 177.840 176.000 -0.157 0.000 0.970 228 Q CA 1.461 57.164 55.803 -0.167 0.000 0.876 228 Q CB -0.127 28.575 28.738 -0.060 0.000 0.935 228 Q HN 0.547 nan 8.270 nan 0.000 0.455 229 K N 0.286 120.610 120.400 -0.126 0.000 2.186 229 K HA -0.036 4.285 4.320 0.003 0.000 0.202 229 K C 2.130 178.664 176.600 -0.111 0.000 1.052 229 K CA 0.460 56.677 56.287 -0.116 0.000 0.965 229 K CB 0.178 32.598 32.500 -0.133 0.000 0.746 229 K HN 0.176 nan 8.250 nan 0.000 0.457 230 Q N 0.463 120.193 119.800 -0.117 0.000 2.046 230 Q HA -0.107 4.234 4.340 0.003 0.000 0.200 230 Q C 2.065 177.987 176.000 -0.129 0.000 0.975 230 Q CA 1.367 57.114 55.803 -0.093 0.000 0.836 230 Q CB 0.002 28.709 28.738 -0.050 0.000 0.896 230 Q HN 0.228 nan 8.270 nan 0.000 0.428 231 R N 0.383 120.737 120.500 -0.244 0.000 2.081 231 R HA -0.171 4.171 4.340 0.003 0.000 0.235 231 R C 2.200 178.439 176.300 -0.101 0.000 1.131 231 R CA 1.310 57.286 56.100 -0.207 0.000 0.960 231 R CB -0.175 29.934 30.300 -0.319 0.000 0.856 231 R HN 0.128 nan 8.270 nan 0.000 0.436 232 E N 0.981 121.118 120.200 -0.105 0.000 2.077 232 E HA -0.125 4.227 4.350 0.003 0.000 0.193 232 E C 1.804 178.376 176.600 -0.047 0.000 0.989 232 E CA 1.664 58.025 56.400 -0.064 0.000 0.800 232 E CB -0.199 29.459 29.700 -0.069 0.000 0.746 232 E HN 0.336 nan 8.360 nan 0.000 0.452 233 A N 0.109 122.896 122.820 -0.056 0.000 1.969 233 A HA -0.078 4.243 4.320 0.003 0.000 0.218 233 A C 2.295 179.846 177.584 -0.055 0.000 1.169 233 A CA 1.121 53.129 52.037 -0.048 0.000 0.635 233 A CB -0.493 18.480 19.000 -0.045 0.000 0.810 233 A HN 0.321 nan 8.150 nan 0.000 0.445 234 L N -1.181 120.020 121.223 -0.038 0.000 2.095 234 L HA -0.099 4.243 4.340 0.003 0.000 0.204 234 L C 2.575 179.473 176.870 0.047 0.000 1.080 234 L CA 1.386 56.213 54.840 -0.021 0.000 0.759 234 L CB -0.417 41.685 42.059 0.073 0.000 0.914 234 L HN 0.365 nan 8.230 nan 0.000 0.439 235 K N 0.208 120.661 120.400 0.088 0.000 2.074 235 K HA -0.275 4.047 4.320 0.003 0.000 0.209 235 K C 2.046 178.685 176.600 0.065 0.000 1.048 235 K CA 1.736 58.096 56.287 0.122 0.000 0.926 235 K CB 0.032 32.562 32.500 0.050 0.000 0.713 235 K HN 0.039 nan 8.250 nan 0.000 0.444 236 E N 1.237 121.436 120.200 -0.001 0.000 2.118 236 E HA -0.213 4.139 4.350 0.003 0.000 0.195 236 E C 1.710 178.270 176.600 -0.066 0.000 0.992 236 E CA 1.525 57.910 56.400 -0.025 0.000 0.804 236 E CB -0.011 29.669 29.700 -0.033 0.000 0.741 236 E HN 0.168 nan 8.360 nan 0.000 0.458 237 K N -0.885 119.422 120.400 -0.156 0.000 2.097 237 K HA -0.161 4.161 4.320 0.003 0.000 0.206 237 K C 1.455 177.862 176.600 -0.322 0.000 1.049 237 K CA 1.414 57.521 56.287 -0.300 0.000 0.933 237 K CB -0.192 32.008 32.500 -0.501 0.000 0.717 237 K HN 0.293 nan 8.250 nan 0.000 0.442 238 Y N 0.076 120.371 120.300 -0.008 0.000 2.511 238 Y HA 0.066 4.618 4.550 0.003 0.000 0.279 238 Y C 1.620 177.515 175.900 -0.007 0.000 1.157 238 Y CA -0.052 58.044 58.100 -0.007 0.000 1.300 238 Y CB 0.242 38.697 38.460 -0.007 0.000 1.052 238 Y HN -0.039 nan 8.280 nan 0.000 0.529 239 L N -0.090 121.188 121.223 0.093 0.000 2.492 239 L HA -0.033 4.309 4.340 0.003 0.000 0.223 239 L C 2.294 179.179 176.870 0.025 0.000 1.132 239 L CA 0.986 55.858 54.840 0.053 0.000 0.850 239 L CB -0.019 42.060 42.059 0.033 0.000 0.966 239 L HN 0.088 nan 8.230 nan 0.000 0.454 240 K N 0.452 120.854 120.400 0.003 0.000 2.284 240 K HA 0.063 4.384 4.320 0.003 0.000 0.198 240 K C 1.880 178.479 176.600 -0.002 0.000 1.048 240 K CA 0.484 56.765 56.287 -0.011 0.000 0.987 240 K CB 0.355 32.833 32.500 -0.036 0.000 0.800 240 K HN 0.297 nan 8.250 nan 0.000 0.486 241 I N -0.854 119.723 120.570 0.011 0.000 2.716 241 I HA 0.067 4.239 4.170 0.003 0.000 0.259 241 I C 1.546 177.690 176.117 0.045 0.000 1.172 241 I CA 0.323 61.642 61.300 0.031 0.000 1.478 241 I CB -0.334 37.697 38.000 0.051 0.000 1.104 241 I HN -0.096 nan 8.210 nan 0.000 0.439 242 A N 1.593 124.447 122.820 0.056 0.000 2.305 242 A HA 0.029 4.351 4.320 0.003 0.000 0.236 242 A C 0.706 178.306 177.584 0.027 0.000 1.392 242 A CA 0.273 52.337 52.037 0.044 0.000 1.205 242 A CB -0.882 18.148 19.000 0.051 0.000 0.881 242 A HN 0.604 nan 8.150 nan 0.000 0.558 243 Q N 0.569 120.381 119.800 0.021 0.000 2.695 243 Q HA 0.416 4.758 4.340 0.003 0.000 0.246 243 Q C -1.254 174.753 176.000 0.011 0.000 0.961 243 Q CA -0.223 55.588 55.803 0.013 0.000 0.708 243 Q CB 0.653 29.395 28.738 0.008 0.000 1.282 243 Q HN 0.644 nan 8.270 nan 0.000 0.482 244 E N 0.000 120.207 120.200 0.012 0.000 2.725 244 E HA 0.000 4.352 4.350 0.003 0.000 0.291 244 E CA 0.000 56.408 56.400 0.013 0.000 0.976 244 E CB 0.000 29.706 29.700 0.010 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440