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 1yl5_1_B DATA FIRST_RESID 0 DATA SEQUENCE AARVGVLGAK GKVGATMVRA VAAADDLTLS AELDAGDPLS LLTDGNTEVV DATA SEQUENCE IDFTHPDVVM GNLEFLIDNG IHAVVGTTGF TAERFQQVES WLVAKPNTSV DATA SEQUENCE LIAPNFAIGA VLSMHFAKQA ARFFDSAEVI ELHHPHKADA PSGTAARTAK DATA SEQUENCE LIAEARKGLP PNPDATSTSL PGARGADVDG IPVHAVRLAG LVAHQEVLFG DATA SEQUENCE TEGETLTIRH DSLDRTSFVP GVLLAVRRIA ERPGLTVGLE PLLDLH 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.596 177.584 0.020 0.000 1.274 0 A CA 0.000 52.047 52.037 0.017 0.000 0.836 0 A CB 0.000 19.009 19.000 0.014 0.000 0.831 1 A N 0.560 123.399 122.820 0.032 0.000 2.317 1 A HA 0.773 5.093 4.320 -0.001 0.000 0.327 1 A C 0.073 177.680 177.584 0.039 0.000 1.178 1 A CA -0.594 51.467 52.037 0.041 0.000 0.817 1 A CB 0.616 19.645 19.000 0.048 0.000 1.189 1 A HN 0.421 nan 8.150 nan 0.000 0.489 2 R N 1.850 122.375 120.500 0.042 0.000 2.235 2 R HA 0.417 4.756 4.340 -0.001 0.000 0.338 2 R C -1.111 175.216 176.300 0.046 0.000 1.087 2 R CA -0.216 55.907 56.100 0.037 0.000 0.948 2 R CB 0.879 31.198 30.300 0.032 0.000 1.099 2 R HN 0.455 nan 8.270 nan 0.000 0.483 3 V N 2.287 122.227 119.914 0.044 0.000 2.435 3 V HA 0.531 4.650 4.120 -0.001 0.000 0.290 3 V C 0.719 176.840 176.094 0.045 0.000 1.030 3 V CA -0.693 61.638 62.300 0.050 0.000 0.881 3 V CB 1.826 33.678 31.823 0.049 0.000 0.983 3 V HN 0.877 nan 8.190 nan 0.000 0.445 4 G N 2.801 111.632 108.800 0.052 0.000 2.432 4 G HA2 0.661 4.620 3.960 -0.001 0.000 0.331 4 G HA3 0.661 4.620 3.960 -0.001 0.000 0.331 4 G C -1.350 173.581 174.900 0.053 0.000 1.170 4 G CA -0.557 44.571 45.100 0.047 0.000 0.943 4 G HN 0.555 nan 8.290 nan 0.000 0.483 5 V N 1.886 121.827 119.914 0.045 0.000 2.483 5 V HA 0.416 4.536 4.120 -0.001 0.000 0.297 5 V C 0.003 176.126 176.094 0.048 0.000 1.027 5 V CA -0.593 61.740 62.300 0.056 0.000 0.855 5 V CB 1.308 33.160 31.823 0.049 0.000 0.995 5 V HN 0.588 nan 8.190 nan 0.000 0.424 6 L N 3.323 124.583 121.223 0.062 0.000 2.379 6 L HA 0.679 5.019 4.340 -0.001 0.000 0.269 6 L C 1.314 178.224 176.870 0.067 0.000 1.084 6 L CA -0.138 54.731 54.840 0.049 0.000 0.802 6 L CB 1.088 43.176 42.059 0.048 0.000 1.175 6 L HN 0.914 nan 8.230 nan 0.000 0.448 7 G N 1.402 110.231 108.800 0.050 0.000 2.273 7 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.280 7 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.280 7 G C 0.858 175.785 174.900 0.045 0.000 1.047 7 G CA 0.380 45.514 45.100 0.055 0.000 0.869 7 G HN 0.931 nan 8.290 nan 0.000 0.502 8 A N -0.862 121.976 122.820 0.030 0.000 2.172 8 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 8 A C 2.123 179.714 177.584 0.012 0.000 1.154 8 A CA 1.944 53.994 52.037 0.021 0.000 0.701 8 A CB -0.168 18.841 19.000 0.015 0.000 0.789 8 A HN 0.572 nan 8.150 nan 0.000 0.465 9 K N -0.622 119.785 120.400 0.012 0.000 2.354 9 K HA 0.163 4.482 4.320 -0.001 0.000 0.194 9 K C 1.132 177.738 176.600 0.010 0.000 1.038 9 K CA 0.237 56.528 56.287 0.007 0.000 1.052 9 K CB 0.348 32.850 32.500 0.003 0.000 0.861 9 K HN 0.388 nan 8.250 nan 0.000 0.535 10 G N 1.263 110.074 108.800 0.018 0.000 2.636 10 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.246 10 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.246 10 G C 0.470 175.375 174.900 0.009 0.000 1.216 10 G CA -0.272 44.842 45.100 0.022 0.000 0.854 10 G HN 0.052 nan 8.290 nan 0.000 0.572 11 K N -0.364 120.040 120.400 0.007 0.000 2.001 11 K HA -0.163 4.156 4.320 -0.001 0.000 0.214 11 K C 2.532 179.124 176.600 -0.014 0.000 1.050 11 K CA 1.974 58.262 56.287 0.002 0.000 0.934 11 K CB -0.356 32.149 32.500 0.008 0.000 0.718 11 K HN 0.289 nan 8.250 nan 0.000 0.443 12 V N 0.474 120.346 119.914 -0.070 0.000 2.307 12 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 12 V C 2.442 178.447 176.094 -0.148 0.000 1.045 12 V CA 1.982 64.163 62.300 -0.197 0.000 1.024 12 V CB -1.174 30.284 31.823 -0.607 0.000 0.651 12 V HN 0.616 nan 8.190 nan 0.000 0.449 13 G N 0.333 109.091 108.800 -0.069 0.000 2.553 13 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.218 13 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.218 13 G C 1.783 176.680 174.900 -0.006 0.000 1.195 13 G CA 1.531 46.628 45.100 -0.006 0.000 0.779 13 G HN 0.641 nan 8.290 nan 0.000 0.577 14 A N -0.279 122.538 122.820 -0.005 0.000 1.940 14 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 14 A C 2.527 180.106 177.584 -0.009 0.000 1.176 14 A CA 2.562 54.597 52.037 -0.004 0.000 0.631 14 A CB -0.941 18.057 19.000 -0.003 0.000 0.814 14 A HN 0.345 nan 8.150 nan 0.000 0.446 15 T N -0.121 114.427 114.554 -0.010 0.000 2.746 15 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 15 T C 1.932 176.616 174.700 -0.027 0.000 1.039 15 T CA 1.627 63.716 62.100 -0.018 0.000 1.142 15 T CB -0.236 68.635 68.868 0.006 0.000 0.866 15 T HN 0.293 nan 8.240 nan 0.000 0.444 16 M N 0.799 120.388 119.600 -0.018 0.000 2.175 16 M HA 0.018 4.498 4.480 -0.001 0.000 0.264 16 M C 2.470 178.768 176.300 -0.003 0.000 1.063 16 M CA 0.832 56.125 55.300 -0.010 0.000 1.119 16 M CB -1.515 31.083 32.600 -0.003 0.000 1.377 16 M HN 0.109 nan 8.290 nan 0.000 0.415 17 V N 0.349 120.263 119.914 0.000 0.000 2.287 17 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 17 V C 2.580 178.672 176.094 -0.004 0.000 1.053 17 V CA 1.830 64.132 62.300 0.003 0.000 1.027 17 V CB -0.597 31.228 31.823 0.004 0.000 0.646 17 V HN 0.441 nan 8.190 nan 0.000 0.447 18 R N -0.258 120.235 120.500 -0.012 0.000 2.080 18 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 18 R C 2.451 178.739 176.300 -0.021 0.000 1.137 18 R CA 1.641 57.731 56.100 -0.017 0.000 0.943 18 R CB -0.731 29.554 30.300 -0.025 0.000 0.846 18 R HN 0.552 nan 8.270 nan 0.000 0.431 19 A N 0.586 123.388 122.820 -0.029 0.000 1.908 19 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 19 A C 2.375 179.950 177.584 -0.014 0.000 1.181 19 A CA 1.711 53.729 52.037 -0.032 0.000 0.627 19 A CB -0.619 18.354 19.000 -0.046 0.000 0.818 19 A HN 0.154 nan 8.150 nan 0.000 0.445 20 V N -0.312 119.599 119.914 -0.004 0.000 2.358 20 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 20 V C 3.044 179.140 176.094 0.004 0.000 1.047 20 V CA 1.762 64.066 62.300 0.006 0.000 1.035 20 V CB -1.231 30.601 31.823 0.015 0.000 0.658 20 V HN 0.635 nan 8.190 nan 0.000 0.452 21 A N 0.278 123.099 122.820 0.001 0.000 1.883 21 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 21 A C 2.409 179.992 177.584 -0.002 0.000 1.186 21 A CA 2.349 54.386 52.037 0.000 0.000 0.624 21 A CB -0.866 18.133 19.000 -0.003 0.000 0.822 21 A HN 0.585 nan 8.150 nan 0.000 0.444 22 A N -0.399 122.417 122.820 -0.007 0.000 1.969 22 A HA 0.427 4.747 4.320 -0.001 0.000 0.218 22 A C 1.548 179.128 177.584 -0.005 0.000 1.169 22 A CA 1.040 53.072 52.037 -0.009 0.000 0.635 22 A CB -1.006 17.984 19.000 -0.016 0.000 0.810 22 A HN 1.189 nan 8.150 nan 0.000 0.445 23 A N 0.160 122.978 122.820 -0.003 0.000 2.477 23 A HA 0.312 4.631 4.320 -0.001 0.000 0.246 23 A C 0.556 178.143 177.584 0.005 0.000 1.078 23 A CA 0.069 52.107 52.037 0.002 0.000 0.770 23 A CB 0.168 19.172 19.000 0.006 0.000 1.011 23 A HN 0.362 nan 8.150 nan 0.000 0.494 24 D N 0.609 121.012 120.400 0.006 0.000 2.289 24 D HA -0.091 4.549 4.640 -0.001 0.000 0.207 24 D C 0.584 176.890 176.300 0.010 0.000 0.966 24 D CA 1.247 55.251 54.000 0.007 0.000 0.868 24 D CB 0.230 41.033 40.800 0.006 0.000 0.943 24 D HN 0.798 nan 8.370 nan 0.000 0.514 25 D N -0.194 120.214 120.400 0.012 0.000 2.369 25 D HA 0.004 4.643 4.640 -0.001 0.000 0.211 25 D C 0.618 176.929 176.300 0.018 0.000 1.077 25 D CA -0.000 54.009 54.000 0.015 0.000 0.842 25 D CB 0.548 41.358 40.800 0.016 0.000 0.947 25 D HN 0.158 nan 8.370 nan 0.000 0.509 26 L N 0.340 121.574 121.223 0.018 0.000 2.381 26 L HA 0.433 4.773 4.340 -0.001 0.000 0.268 26 L C -0.588 176.294 176.870 0.019 0.000 0.997 26 L CA -0.583 54.270 54.840 0.022 0.000 0.818 26 L CB 2.474 44.547 42.059 0.023 0.000 1.310 26 L HN -0.272 nan 8.230 nan 0.000 0.416 27 T N 3.105 117.672 114.554 0.022 0.000 2.792 27 T HA 0.388 4.738 4.350 -0.001 0.000 0.280 27 T C -0.553 174.160 174.700 0.022 0.000 0.990 27 T CA -0.438 61.674 62.100 0.020 0.000 0.960 27 T CB 1.763 70.642 68.868 0.019 0.000 0.939 27 T HN 0.194 nan 8.240 nan 0.000 0.439 28 L N 4.193 125.427 121.223 0.018 0.000 2.361 28 L HA 0.362 4.701 4.340 -0.001 0.000 0.278 28 L C 1.207 178.088 176.870 0.019 0.000 1.113 28 L CA 0.535 55.386 54.840 0.019 0.000 0.849 28 L CB 0.650 42.717 42.059 0.014 0.000 1.155 28 L HN 0.779 nan 8.230 nan 0.000 0.452 29 S N 3.076 118.790 115.700 0.023 0.000 2.512 29 S HA 0.692 5.162 4.470 -0.001 0.000 0.216 29 S C 0.395 175.008 174.600 0.021 0.000 1.006 29 S CA 0.183 58.396 58.200 0.022 0.000 0.915 29 S CB 0.274 63.491 63.200 0.027 0.000 0.824 29 S HN 0.965 nan 8.310 nan 0.000 0.497 30 A N 1.045 123.877 122.820 0.021 0.000 2.560 30 A HA 0.588 4.907 4.320 -0.001 0.000 0.300 30 A C -1.708 175.885 177.584 0.015 0.000 1.062 30 A CA -0.832 51.214 52.037 0.016 0.000 0.767 30 A CB 0.887 19.897 19.000 0.017 0.000 1.288 30 A HN 0.311 nan 8.150 nan 0.000 0.396 31 E N 2.675 122.880 120.200 0.008 0.000 2.145 31 E HA 0.623 4.972 4.350 -0.001 0.000 0.262 31 E C -0.945 175.655 176.600 0.001 0.000 0.883 31 E CA -0.490 55.916 56.400 0.009 0.000 0.748 31 E CB 1.798 31.503 29.700 0.007 0.000 1.140 31 E HN 0.567 nan 8.360 nan 0.000 0.417 32 L N 1.621 122.844 121.223 0.000 0.000 2.333 32 L HA 0.668 5.008 4.340 -0.001 0.000 0.269 32 L C -0.149 176.718 176.870 -0.004 0.000 1.010 32 L CA -0.991 53.842 54.840 -0.012 0.000 0.818 32 L CB 1.531 43.571 42.059 -0.032 0.000 1.306 32 L HN 0.524 nan 8.230 nan 0.000 0.430 33 D N 0.017 120.411 120.400 -0.011 0.000 2.744 33 D HA 0.430 5.069 4.640 -0.001 0.000 0.304 33 D C -0.728 175.562 176.300 -0.017 0.000 1.179 33 D CA -0.387 53.610 54.000 -0.005 0.000 1.024 33 D CB 2.412 43.212 40.800 0.001 0.000 1.453 33 D HN 0.669 nan 8.370 nan 0.000 0.529 34 A N -0.484 122.328 122.820 -0.014 0.000 2.538 34 A HA 0.298 4.618 4.320 -0.001 0.000 0.282 34 A C 1.307 178.872 177.584 -0.031 0.000 0.945 34 A CA 1.880 53.903 52.037 -0.023 0.000 1.041 34 A CB -1.308 17.678 19.000 -0.023 0.000 0.791 34 A HN 1.205 nan 8.150 nan 0.000 0.445 35 G N 2.242 111.017 108.800 -0.041 0.000 2.217 35 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.246 35 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.246 35 G C -0.028 174.840 174.900 -0.053 0.000 0.990 35 G CA 0.349 45.422 45.100 -0.045 0.000 0.627 35 G HN 0.892 nan 8.290 nan 0.000 0.522 36 D N 2.871 123.237 120.400 -0.056 0.000 2.383 36 D HA 0.428 5.068 4.640 -0.001 0.000 0.252 36 D C -1.638 174.604 176.300 -0.098 0.000 1.166 36 D CA -0.837 53.126 54.000 -0.063 0.000 0.879 36 D CB 1.160 41.929 40.800 -0.052 0.000 1.164 36 D HN 0.233 nan 8.370 nan 0.000 0.462 37 P HA 0.018 nan 4.420 nan 0.000 0.264 37 P C 1.012 178.172 177.300 -0.232 0.000 1.193 37 P CA -0.139 62.871 63.100 -0.149 0.000 0.763 37 P CB 0.890 32.530 31.700 -0.101 0.000 0.810 38 L N 2.400 123.367 121.223 -0.426 0.000 2.261 38 L HA -0.203 4.136 4.340 -0.001 0.000 0.216 38 L C 2.492 178.989 176.870 -0.621 0.000 1.114 38 L CA 1.865 56.255 54.840 -0.750 0.000 0.777 38 L CB -0.832 40.308 42.059 -1.530 0.000 0.910 38 L HN 0.455 nan 8.230 nan 0.000 0.440 39 S N -0.288 115.222 115.700 -0.316 0.000 2.474 39 S HA -0.126 4.343 4.470 -0.001 0.000 0.235 39 S C 1.864 176.480 174.600 0.027 0.000 0.997 39 S CA 0.591 58.806 58.200 0.023 0.000 0.949 39 S CB -0.549 62.680 63.200 0.049 0.000 0.766 39 S HN 0.423 nan 8.310 nan 0.000 0.517 40 L N 0.456 121.655 121.223 -0.040 0.000 2.129 40 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 40 L C 2.487 179.369 176.870 0.021 0.000 1.087 40 L CA 1.238 56.071 54.840 -0.013 0.000 0.757 40 L CB -0.641 41.397 42.059 -0.035 0.000 0.896 40 L HN 0.380 nan 8.230 nan 0.000 0.434 41 L N -0.852 120.396 121.223 0.042 0.000 2.044 41 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 41 L C 2.800 179.739 176.870 0.115 0.000 1.075 41 L CA 1.832 56.728 54.840 0.094 0.000 0.747 41 L CB -0.905 41.252 42.059 0.164 0.000 0.903 41 L HN 0.419 nan 8.230 nan 0.000 0.435 42 T N -4.286 110.370 114.554 0.169 0.000 2.942 42 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 42 T C 1.451 176.189 174.700 0.063 0.000 1.062 42 T CA 0.909 63.075 62.100 0.109 0.000 1.139 42 T CB -0.323 68.620 68.868 0.125 0.000 0.883 42 T HN 0.147 nan 8.240 nan 0.000 0.468 43 D N 2.169 122.606 120.400 0.062 0.000 2.149 43 D HA 0.003 4.642 4.640 -0.001 0.000 0.198 43 D C 2.082 178.398 176.300 0.027 0.000 0.990 43 D CA 1.414 55.436 54.000 0.036 0.000 0.839 43 D CB -0.729 40.087 40.800 0.028 0.000 0.948 43 D HN 0.617 nan 8.370 nan 0.000 0.460 44 G N -0.430 108.388 108.800 0.030 0.000 3.371 44 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.248 44 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.248 44 G C 0.065 174.980 174.900 0.025 0.000 1.161 44 G CA -0.318 44.796 45.100 0.024 0.000 0.796 44 G HN 0.245 nan 8.290 nan 0.000 0.539 45 N N -0.085 118.631 118.700 0.026 0.000 2.740 45 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 45 N C -0.175 175.348 175.510 0.022 0.000 1.062 45 N CA 0.417 53.478 53.050 0.019 0.000 0.704 45 N CB -1.048 37.448 38.487 0.014 0.000 0.968 45 N HN 0.219 nan 8.380 nan 0.000 0.547 46 T N 0.092 114.665 114.554 0.032 0.000 2.916 46 T HA 0.038 4.387 4.350 -0.001 0.000 0.303 46 T C 1.345 176.057 174.700 0.020 0.000 1.025 46 T CA 0.184 62.306 62.100 0.036 0.000 1.142 46 T CB 1.152 70.052 68.868 0.053 0.000 0.947 46 T HN 0.195 nan 8.240 nan 0.000 0.544 47 E N 1.318 121.535 120.200 0.029 0.000 2.206 47 E HA 0.159 4.509 4.350 -0.001 0.000 0.195 47 E C 0.078 176.704 176.600 0.044 0.000 0.935 47 E CA 0.243 56.657 56.400 0.023 0.000 0.875 47 E CB 0.560 30.298 29.700 0.063 0.000 0.841 47 E HN 0.330 nan 8.360 nan 0.000 0.477 48 V N 1.256 121.224 119.914 0.090 0.000 2.876 48 V HA 0.392 4.512 4.120 -0.001 0.000 0.312 48 V C -0.536 175.615 176.094 0.095 0.000 1.085 48 V CA -0.944 61.433 62.300 0.127 0.000 0.945 48 V CB 2.382 34.292 31.823 0.145 0.000 1.017 48 V HN -0.137 nan 8.190 nan 0.000 0.428 49 V N 3.881 123.856 119.914 0.101 0.000 2.680 49 V HA 0.538 4.657 4.120 -0.001 0.000 0.309 49 V C -0.455 175.694 176.094 0.091 0.000 1.052 49 V CA -0.512 61.842 62.300 0.090 0.000 0.908 49 V CB 2.133 34.012 31.823 0.094 0.000 1.001 49 V HN 0.704 nan 8.190 nan 0.000 0.431 50 I N 3.977 124.601 120.570 0.091 0.000 2.331 50 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 50 I C -0.579 175.613 176.117 0.126 0.000 0.998 50 I CA -0.064 61.303 61.300 0.111 0.000 1.267 50 I CB 1.198 39.279 38.000 0.134 0.000 1.386 50 I HN 0.504 nan 8.210 nan 0.000 0.476 51 D N 6.460 126.914 120.400 0.089 0.000 2.505 51 D HA 0.268 4.908 4.640 -0.001 0.000 0.250 51 D C -0.631 175.670 176.300 0.001 0.000 1.164 51 D CA -0.325 53.723 54.000 0.080 0.000 0.870 51 D CB 1.019 41.858 40.800 0.065 0.000 1.160 51 D HN 0.299 nan 8.370 nan 0.000 0.549 52 F N 1.706 121.660 119.950 0.007 0.000 2.735 52 F HA 0.097 4.624 4.527 -0.001 0.000 0.304 52 F C 1.497 177.302 175.800 0.008 0.000 1.119 52 F CA -0.337 57.658 58.000 -0.008 0.000 1.280 52 F CB 0.519 39.481 39.000 -0.063 0.000 0.994 52 F HN 0.203 nan 8.300 nan 0.000 0.520 53 T N -3.222 111.410 114.554 0.131 0.000 2.715 53 T HA 0.041 4.391 4.350 -0.001 0.000 0.320 53 T C 0.232 174.988 174.700 0.093 0.000 1.046 53 T CA -0.248 61.919 62.100 0.112 0.000 0.983 53 T CB 0.403 69.324 68.868 0.087 0.000 1.183 53 T HN 0.264 nan 8.240 nan 0.000 0.522 54 H N 0.823 119.896 119.070 0.006 0.000 2.629 54 H HA 0.277 4.833 4.556 -0.001 0.000 0.357 54 H C -1.716 173.575 175.328 -0.061 0.000 1.121 54 H CA -1.397 54.638 56.048 -0.020 0.000 1.406 54 H CB 0.904 30.654 29.762 -0.020 0.000 1.456 54 H HN 0.299 nan 8.280 nan 0.000 0.579 55 P HA -0.207 nan 4.420 nan 0.000 0.217 55 P C 0.571 177.794 177.300 -0.127 0.000 1.151 55 P CA 1.613 64.486 63.100 -0.379 0.000 0.849 55 P CB 0.256 31.665 31.700 -0.485 0.000 0.787 56 D N -1.516 119.000 120.400 0.194 0.000 2.312 56 D HA -0.081 4.559 4.640 -0.001 0.000 0.211 56 D C 1.717 178.068 176.300 0.085 0.000 0.964 56 D CA 0.842 54.943 54.000 0.169 0.000 0.877 56 D CB -0.276 40.653 40.800 0.215 0.000 0.924 56 D HN 0.194 nan 8.370 nan 0.000 0.515 57 V N -1.266 118.702 119.914 0.089 0.000 3.645 57 V HA 0.152 4.271 4.120 -0.001 0.000 0.275 57 V C 1.693 177.815 176.094 0.047 0.000 1.356 57 V CA 0.093 62.425 62.300 0.052 0.000 1.051 57 V CB 0.435 32.284 31.823 0.044 0.000 0.828 57 V HN 0.000 nan 8.190 nan 0.000 0.441 58 V N 0.947 120.877 119.914 0.027 0.000 2.626 58 V HA -0.133 3.987 4.120 -0.001 0.000 0.252 58 V C 2.418 178.589 176.094 0.128 0.000 1.067 58 V CA 2.463 64.798 62.300 0.059 0.000 1.081 58 V CB -0.058 31.780 31.823 0.025 0.000 0.686 58 V HN 0.525 nan 8.190 nan 0.000 0.468 59 M N 0.367 120.032 119.600 0.109 0.000 2.132 59 M HA -0.002 4.478 4.480 -0.001 0.000 0.263 59 M C 2.301 178.756 176.300 0.260 0.000 1.065 59 M CA 1.857 57.311 55.300 0.257 0.000 1.122 59 M CB -2.004 30.730 32.600 0.223 0.000 1.365 59 M HN 0.460 nan 8.290 nan 0.000 0.411 60 G N 0.439 109.317 108.800 0.131 0.000 2.408 60 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 60 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 60 G C 1.445 176.363 174.900 0.030 0.000 1.150 60 G CA 0.635 45.763 45.100 0.047 0.000 0.776 60 G HN 0.384 nan 8.290 nan 0.000 0.542 61 N N 0.691 119.427 118.700 0.060 0.000 2.043 61 N HA -0.075 4.665 4.740 -0.001 0.000 0.193 61 N C 2.257 177.839 175.510 0.120 0.000 1.037 61 N CA 0.825 53.920 53.050 0.075 0.000 0.851 61 N CB -0.549 37.985 38.487 0.078 0.000 1.027 61 N HN 0.285 nan 8.380 nan 0.000 0.422 62 L N 1.170 122.481 121.223 0.147 0.000 2.017 62 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 62 L C 2.449 179.305 176.870 -0.024 0.000 1.073 62 L CA 1.184 56.132 54.840 0.181 0.000 0.745 62 L CB -0.433 41.861 42.059 0.391 0.000 0.894 62 L HN 0.275 nan 8.230 nan 0.000 0.432 63 E N -0.046 119.910 120.200 -0.408 0.000 2.065 63 E HA -0.325 4.024 4.350 -0.001 0.000 0.201 63 E C 2.106 178.427 176.600 -0.464 0.000 1.016 63 E CA 2.057 57.820 56.400 -1.062 0.000 0.818 63 E CB -0.197 28.773 29.700 -1.218 0.000 0.749 63 E HN 0.404 nan 8.360 nan 0.000 0.453 64 F N 0.815 120.575 119.950 -0.316 0.000 2.146 64 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 64 F C 1.944 177.658 175.800 -0.142 0.000 1.096 64 F CA 1.138 59.019 58.000 -0.198 0.000 1.275 64 F CB -0.112 38.811 39.000 -0.128 0.000 1.008 64 F HN -0.007 nan 8.300 nan 0.000 0.480 65 L N 0.041 121.315 121.223 0.084 0.000 2.042 65 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 65 L C 2.436 179.235 176.870 -0.117 0.000 1.076 65 L CA 1.581 56.439 54.840 0.029 0.000 0.749 65 L CB -0.670 41.458 42.059 0.114 0.000 0.893 65 L HN 0.219 nan 8.230 nan 0.000 0.432 66 I N -0.365 120.146 120.570 -0.098 0.000 2.233 66 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 66 I C 2.169 178.191 176.117 -0.159 0.000 1.093 66 I CA 1.287 62.546 61.300 -0.069 0.000 1.380 66 I CB -0.318 37.711 38.000 0.048 0.000 1.067 66 I HN 0.229 nan 8.210 nan 0.000 0.413 67 D N 1.046 121.288 120.400 -0.264 0.000 2.228 67 D HA -0.206 4.434 4.640 -0.001 0.000 0.203 67 D C 1.564 177.675 176.300 -0.316 0.000 0.988 67 D CA 1.285 55.112 54.000 -0.288 0.000 0.864 67 D CB -0.054 40.535 40.800 -0.352 0.000 0.928 67 D HN 0.239 nan 8.370 nan 0.000 0.469 68 N N -1.034 117.419 118.700 -0.411 0.000 2.230 68 N HA 0.140 4.880 4.740 -0.001 0.000 0.202 68 N C 0.843 176.203 175.510 -0.250 0.000 1.119 68 N CA 0.650 53.466 53.050 -0.391 0.000 0.851 68 N CB 1.109 39.218 38.487 -0.631 0.000 0.990 68 N HN 0.251 nan 8.380 nan 0.000 0.497 69 G N 1.673 110.349 108.800 -0.207 0.000 2.176 69 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 69 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 69 G C -0.016 174.707 174.900 -0.295 0.000 1.024 69 G CA -0.085 44.898 45.100 -0.195 0.000 0.755 69 G HN 0.343 nan 8.290 nan 0.000 0.507 70 I N 2.142 122.570 120.570 -0.236 0.000 2.304 70 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 70 I C 0.665 176.686 176.117 -0.161 0.000 1.018 70 I CA -1.183 59.985 61.300 -0.220 0.000 1.260 70 I CB 0.572 38.529 38.000 -0.071 0.000 1.390 70 I HN 0.055 nan 8.210 nan 0.000 0.475 71 H N 5.047 124.136 119.070 0.032 0.000 2.897 71 H HA 0.332 4.887 4.556 -0.001 0.000 0.347 71 H C 0.045 175.406 175.328 0.054 0.000 1.068 71 H CA -0.218 55.855 56.048 0.041 0.000 1.426 71 H CB 0.802 30.587 29.762 0.038 0.000 1.410 71 H HN 0.699 nan 8.280 nan 0.000 0.597 72 A N 3.316 126.244 122.820 0.181 0.000 2.343 72 A HA 0.469 4.788 4.320 -0.001 0.000 0.308 72 A C -0.572 177.078 177.584 0.111 0.000 1.092 72 A CA -0.695 51.419 52.037 0.128 0.000 0.751 72 A CB 1.108 20.178 19.000 0.116 0.000 1.203 72 A HN 0.429 nan 8.150 nan 0.000 0.452 73 V N 3.460 123.431 119.914 0.094 0.000 2.328 73 V HA 0.383 4.503 4.120 -0.001 0.000 0.278 73 V C -0.427 175.673 176.094 0.010 0.000 1.021 73 V CA -0.366 61.989 62.300 0.091 0.000 0.838 73 V CB 1.178 33.048 31.823 0.079 0.000 0.999 73 V HN 0.617 nan 8.190 nan 0.000 0.447 74 V N 4.369 124.301 119.914 0.031 0.000 2.350 74 V HA 0.528 4.647 4.120 -0.001 0.000 0.285 74 V C 1.046 177.060 176.094 -0.133 0.000 1.014 74 V CA 0.150 62.407 62.300 -0.071 0.000 0.831 74 V CB 1.292 33.116 31.823 0.002 0.000 1.000 74 V HN 0.868 nan 8.190 nan 0.000 0.433 75 G N 2.484 110.850 108.800 -0.725 0.000 2.833 75 G HA2 0.021 3.981 3.960 -0.001 0.000 0.210 75 G HA3 0.021 3.981 3.960 -0.001 0.000 0.210 75 G C 0.835 175.410 174.900 -0.540 0.000 1.139 75 G CA 0.685 45.187 45.100 -0.997 0.000 0.771 75 G HN 0.645 nan 8.290 nan 0.000 0.535 76 T N 1.290 115.632 114.554 -0.354 0.000 2.932 76 T HA 0.384 4.734 4.350 -0.001 0.000 0.312 76 T C 1.071 175.798 174.700 0.046 0.000 1.071 76 T CA 0.760 62.813 62.100 -0.078 0.000 1.128 76 T CB 0.865 69.708 68.868 -0.042 0.000 0.984 76 T HN 0.282 nan 8.240 nan 0.000 0.549 77 T N 0.360 114.888 114.554 -0.043 0.000 2.893 77 T HA 0.638 4.987 4.350 -0.001 0.000 0.281 77 T C 1.292 175.853 174.700 -0.232 0.000 1.027 77 T CA -0.016 62.071 62.100 -0.022 0.000 0.953 77 T CB 0.518 69.378 68.868 -0.014 0.000 1.434 77 T HN 1.848 nan 8.240 nan 0.000 0.597 78 G N -0.362 108.315 108.800 -0.205 0.000 2.132 78 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.234 78 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.234 78 G C -0.128 174.488 174.900 -0.473 0.000 0.989 78 G CA -0.310 44.592 45.100 -0.330 0.000 0.676 78 G HN 0.654 nan 8.290 nan 0.000 0.522 79 F N 3.073 122.858 119.950 -0.274 0.000 2.423 79 F HA 0.412 4.939 4.527 -0.001 0.000 0.356 79 F C 1.697 177.216 175.800 -0.468 0.000 1.170 79 F CA 0.374 58.043 58.000 -0.551 0.000 1.163 79 F CB 0.454 38.843 39.000 -1.017 0.000 1.318 79 F HN 0.225 nan 8.300 nan 0.000 0.569 80 T N -0.373 114.065 114.554 -0.193 0.000 2.748 80 T HA 0.316 4.666 4.350 -0.001 0.000 0.304 80 T C 1.429 176.145 174.700 0.027 0.000 1.041 80 T CA -0.299 61.765 62.100 -0.059 0.000 1.033 80 T CB 1.309 70.136 68.868 -0.067 0.000 0.995 80 T HN 0.547 nan 8.240 nan 0.000 0.536 81 A N 0.040 122.941 122.820 0.136 0.000 1.908 81 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 81 A C 2.339 179.998 177.584 0.125 0.000 1.181 81 A CA 1.919 54.081 52.037 0.208 0.000 0.627 81 A CB -1.195 17.880 19.000 0.124 0.000 0.818 81 A HN 1.039 nan 8.150 nan 0.000 0.445 82 E N -0.308 119.915 120.200 0.037 0.000 2.058 82 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 82 E C 2.304 178.881 176.600 -0.038 0.000 0.997 82 E CA 1.335 57.730 56.400 -0.009 0.000 0.801 82 E CB -0.125 29.556 29.700 -0.032 0.000 0.746 82 E HN 0.609 nan 8.360 nan 0.000 0.450 83 R N -0.693 119.771 120.500 -0.059 0.000 2.092 83 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 83 R C 2.387 178.674 176.300 -0.021 0.000 1.119 83 R CA 1.363 57.421 56.100 -0.071 0.000 0.970 83 R CB -0.356 29.886 30.300 -0.097 0.000 0.864 83 R HN 0.259 nan 8.270 nan 0.000 0.440 84 F N 1.472 121.472 119.950 0.084 0.000 2.126 84 F HA -0.253 4.273 4.527 -0.000 0.000 0.299 84 F C 2.640 178.394 175.800 -0.077 0.000 1.096 84 F CA 1.285 59.277 58.000 -0.015 0.000 1.255 84 F CB -0.091 38.894 39.000 -0.025 0.000 0.997 84 F HN 0.086 nan 8.300 nan 0.000 0.479 85 Q N -0.375 119.488 119.800 0.104 0.000 2.119 85 Q HA -0.269 4.070 4.340 -0.001 0.000 0.201 85 Q C 2.060 177.984 176.000 -0.127 0.000 0.972 85 Q CA 1.549 57.350 55.803 -0.003 0.000 0.847 85 Q CB -0.332 28.400 28.738 -0.011 0.000 0.903 85 Q HN 0.349 nan 8.270 nan 0.000 0.433 86 Q N 0.778 120.440 119.800 -0.231 0.000 2.119 86 Q HA -0.116 4.223 4.340 -0.001 0.000 0.201 86 Q C 1.936 177.494 176.000 -0.736 0.000 0.972 86 Q CA 1.330 56.802 55.803 -0.551 0.000 0.847 86 Q CB -0.134 28.230 28.738 -0.623 0.000 0.903 86 Q HN 0.193 nan 8.270 nan 0.000 0.433 87 V N 1.241 120.944 119.914 -0.353 0.000 2.295 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 87 V C 2.275 178.372 176.094 0.004 0.000 1.049 87 V CA 2.160 64.415 62.300 -0.076 0.000 1.024 87 V CB -0.661 31.205 31.823 0.072 0.000 0.648 87 V HN 0.433 nan 8.190 nan 0.000 0.447 88 E N 0.367 120.555 120.200 -0.020 0.000 2.070 88 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 88 E C 2.439 179.033 176.600 -0.009 0.000 1.004 88 E CA 1.895 58.294 56.400 -0.002 0.000 0.805 88 E CB -0.440 29.253 29.700 -0.011 0.000 0.744 88 E HN 0.602 nan 8.360 nan 0.000 0.451 89 S N 0.375 116.023 115.700 -0.087 0.000 2.348 89 S HA -0.149 4.321 4.470 -0.001 0.000 0.221 89 S C 1.612 176.258 174.600 0.077 0.000 1.033 89 S CA 0.987 59.153 58.200 -0.057 0.000 1.010 89 S CB -0.371 62.739 63.200 -0.150 0.000 0.891 89 S HN 0.361 nan 8.310 nan 0.000 0.442 90 W N 1.669 122.988 121.300 0.031 0.000 2.331 90 W HA -0.008 4.651 4.660 -0.001 0.000 0.291 90 W C 1.947 178.476 176.519 0.017 0.000 1.214 90 W CA 0.356 57.715 57.345 0.024 0.000 1.228 90 W CB -1.310 28.169 29.460 0.031 0.000 1.135 90 W HN 0.309 nan 8.180 nan 0.000 0.537 91 L N -0.867 120.499 121.223 0.238 0.000 2.156 91 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 91 L C 2.331 179.261 176.870 0.099 0.000 1.095 91 L CA 0.427 55.355 54.840 0.147 0.000 0.770 91 L CB -1.009 41.118 42.059 0.113 0.000 0.914 91 L HN -0.289 nan 8.230 nan 0.000 0.439 92 V N 0.362 120.329 119.914 0.088 0.000 2.324 92 V HA -0.368 3.752 4.120 -0.001 0.000 0.250 92 V C 2.661 178.790 176.094 0.059 0.000 1.060 92 V CA 2.034 64.370 62.300 0.060 0.000 1.042 92 V CB -0.900 30.953 31.823 0.048 0.000 0.650 92 V HN 0.532 nan 8.190 nan 0.000 0.450 93 A N -1.525 121.341 122.820 0.077 0.000 2.119 93 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 93 A C 1.351 178.959 177.584 0.039 0.000 1.153 93 A CA 0.983 53.055 52.037 0.058 0.000 0.692 93 A CB -0.021 19.021 19.000 0.070 0.000 0.799 93 A HN 0.405 nan 8.150 nan 0.000 0.458 94 K N -0.371 120.058 120.400 0.049 0.000 2.842 94 K HA 0.255 4.575 4.320 -0.001 0.000 0.176 94 K C -2.579 174.048 176.600 0.044 0.000 1.080 94 K CA -1.436 54.870 56.287 0.032 0.000 0.954 94 K CB 1.271 33.782 32.500 0.019 0.000 1.203 94 K HN 0.122 nan 8.250 nan 0.000 0.611 95 P HA -0.022 nan 4.420 nan 0.000 0.230 95 P C 0.284 177.614 177.300 0.051 0.000 1.158 95 P CA 0.956 64.081 63.100 0.042 0.000 0.769 95 P CB 0.183 31.901 31.700 0.031 0.000 0.807 96 N N -1.697 117.037 118.700 0.057 0.000 2.336 96 N HA 0.033 4.772 4.740 -0.001 0.000 0.189 96 N C -0.063 175.546 175.510 0.165 0.000 1.113 96 N CA 0.178 53.279 53.050 0.086 0.000 0.858 96 N CB -0.020 38.510 38.487 0.071 0.000 0.970 96 N HN 0.030 nan 8.380 nan 0.000 0.471 97 T N 0.135 114.771 114.554 0.137 0.000 2.889 97 T HA 0.347 4.696 4.350 -0.001 0.000 0.291 97 T C -0.045 174.793 174.700 0.231 0.000 0.995 97 T CA -0.263 61.955 62.100 0.196 0.000 1.092 97 T CB 1.597 70.504 68.868 0.065 0.000 0.954 97 T HN -0.171 nan 8.240 nan 0.000 0.506 98 S N 1.712 117.644 115.700 0.388 0.000 2.502 98 S HA 0.626 5.095 4.470 -0.001 0.000 0.304 98 S C -0.659 174.040 174.600 0.165 0.000 1.097 98 S CA -0.721 57.581 58.200 0.171 0.000 1.045 98 S CB 1.328 64.512 63.200 -0.027 0.000 1.019 98 S HN 0.481 nan 8.310 nan 0.000 0.481 99 V N 3.905 123.877 119.914 0.097 0.000 2.588 99 V HA 0.550 4.669 4.120 -0.001 0.000 0.304 99 V C -0.850 175.267 176.094 0.038 0.000 1.042 99 V CA -0.747 61.602 62.300 0.082 0.000 0.877 99 V CB 1.630 33.503 31.823 0.083 0.000 0.996 99 V HN 0.739 nan 8.190 nan 0.000 0.425 100 L N 6.657 127.907 121.223 0.046 0.000 2.325 100 L HA 0.704 5.044 4.340 -0.001 0.000 0.281 100 L C -0.889 175.996 176.870 0.025 0.000 1.004 100 L CA 0.189 55.048 54.840 0.032 0.000 0.823 100 L CB 1.155 43.263 42.059 0.081 0.000 1.236 100 L HN 0.580 nan 8.230 nan 0.000 0.415 101 I N 5.492 126.035 120.570 -0.045 0.000 2.389 101 I HA 0.772 4.942 4.170 -0.001 0.000 0.288 101 I C -0.348 175.722 176.117 -0.078 0.000 0.999 101 I CA -0.418 60.825 61.300 -0.095 0.000 1.129 101 I CB 1.744 39.571 38.000 -0.289 0.000 1.288 101 I HN 0.786 nan 8.210 nan 0.000 0.444 102 A N 7.812 130.579 122.820 -0.089 0.000 2.455 102 A HA 0.794 5.114 4.320 -0.001 0.000 0.300 102 A C -2.448 175.018 177.584 -0.197 0.000 1.040 102 A CA -1.146 50.720 52.037 -0.284 0.000 0.697 102 A CB 1.579 20.105 19.000 -0.789 0.000 1.265 102 A HN 0.498 nan 8.150 nan 0.000 0.407 103 P HA 0.127 nan 4.420 nan 0.000 0.261 103 P C -0.342 176.942 177.300 -0.026 0.000 1.268 103 P CA 0.467 63.553 63.100 -0.024 0.000 0.833 103 P CB 0.332 32.037 31.700 0.007 0.000 1.231 104 N N -0.340 118.252 118.700 -0.180 0.000 2.503 104 N HA 0.195 4.934 4.740 -0.001 0.000 0.287 104 N C -0.966 174.405 175.510 -0.232 0.000 1.096 104 N CA -0.395 52.609 53.050 -0.076 0.000 0.936 104 N CB 0.676 39.137 38.487 -0.044 0.000 1.570 104 N HN -0.281 nan 8.380 nan 0.000 0.504 105 F N 0.697 120.731 119.950 0.140 0.000 2.678 105 F HA 0.413 4.939 4.527 -0.001 0.000 0.305 105 F C 1.415 177.320 175.800 0.176 0.000 1.090 105 F CA -0.228 57.878 58.000 0.176 0.000 1.272 105 F CB 0.603 39.778 39.000 0.291 0.000 1.060 105 F HN 0.481 nan 8.300 nan 0.000 0.576 106 A N 1.148 124.140 122.820 0.287 0.000 2.444 106 A HA 0.221 4.540 4.320 -0.001 0.000 0.287 106 A C 1.477 179.085 177.584 0.040 0.000 1.195 106 A CA -0.109 52.045 52.037 0.195 0.000 0.858 106 A CB -0.571 18.559 19.000 0.218 0.000 1.117 106 A HN 0.466 nan 8.150 nan 0.000 0.521 107 I N 2.925 123.524 120.570 0.048 0.000 2.151 107 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 107 I C 2.619 178.665 176.117 -0.118 0.000 1.080 107 I CA 1.911 63.197 61.300 -0.025 0.000 1.339 107 I CB -0.345 37.663 38.000 0.012 0.000 1.039 107 I HN 0.720 nan 8.210 nan 0.000 0.409 108 G N 0.185 108.920 108.800 -0.109 0.000 2.422 108 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 108 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 108 G C 1.822 176.343 174.900 -0.633 0.000 1.146 108 G CA 0.817 45.788 45.100 -0.215 0.000 0.769 108 G HN 0.518 nan 8.290 nan 0.000 0.547 109 A N -0.042 122.245 122.820 -0.888 0.000 1.929 109 A HA 0.189 4.509 4.320 -0.001 0.000 0.216 109 A C 2.568 179.957 177.584 -0.325 0.000 1.176 109 A CA 1.588 53.204 52.037 -0.702 0.000 0.628 109 A CB -0.384 18.410 19.000 -0.343 0.000 0.816 109 A HN 0.233 nan 8.150 nan 0.000 0.444 110 V N 0.133 119.892 119.914 -0.258 0.000 2.323 110 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 110 V C 2.546 178.470 176.094 -0.283 0.000 1.041 110 V CA 1.747 63.919 62.300 -0.213 0.000 1.025 110 V CB -0.795 30.920 31.823 -0.179 0.000 0.656 110 V HN 0.556 nan 8.190 nan 0.000 0.451 111 L N 0.506 121.504 121.223 -0.376 0.000 1.989 111 L HA -0.234 4.106 4.340 -0.001 0.000 0.211 111 L C 2.825 179.129 176.870 -0.944 0.000 1.071 111 L CA 2.135 56.557 54.840 -0.698 0.000 0.749 111 L CB -0.818 40.895 42.059 -0.576 0.000 0.890 111 L HN 0.518 nan 8.230 nan 0.000 0.431 112 S N -0.116 115.293 115.700 -0.484 0.000 2.374 112 S HA -0.279 4.190 4.470 -0.001 0.000 0.227 112 S C 2.055 176.605 174.600 -0.083 0.000 1.037 112 S CA 1.683 59.778 58.200 -0.174 0.000 1.024 112 S CB -0.248 62.921 63.200 -0.052 0.000 0.861 112 S HN 0.317 nan 8.310 nan 0.000 0.456 113 M N -0.120 119.414 119.600 -0.111 0.000 2.175 113 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 113 M C 2.284 178.587 176.300 0.005 0.000 1.063 113 M CA 1.948 57.233 55.300 -0.025 0.000 1.119 113 M CB -0.592 31.984 32.600 -0.039 0.000 1.377 113 M HN 0.606 nan 8.290 nan 0.000 0.415 114 H N 0.374 119.341 119.070 -0.172 0.000 2.321 114 H HA -0.123 4.432 4.556 -0.001 0.000 0.300 114 H C 1.642 177.021 175.328 0.085 0.000 1.087 114 H CA 2.095 58.080 56.048 -0.104 0.000 1.319 114 H CB -0.308 29.322 29.762 -0.220 0.000 1.379 114 H HN 0.337 nan 8.280 nan 0.000 0.501 115 F N 0.121 120.098 119.950 0.045 0.000 2.134 115 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 115 F C 2.890 178.718 175.800 0.047 0.000 1.097 115 F CA 0.200 58.211 58.000 0.019 0.000 1.264 115 F CB -0.466 38.593 39.000 0.098 0.000 1.001 115 F HN 0.364 nan 8.300 nan 0.000 0.479 116 A N 0.545 123.560 122.820 0.324 0.000 1.892 116 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 116 A C 2.149 179.882 177.584 0.249 0.000 1.188 116 A CA 2.188 54.477 52.037 0.420 0.000 0.631 116 A CB -0.877 18.315 19.000 0.320 0.000 0.822 116 A HN 0.370 nan 8.150 nan 0.000 0.447 117 K N -0.678 119.789 120.400 0.111 0.000 2.063 117 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 117 K C 2.182 178.764 176.600 -0.031 0.000 1.048 117 K CA 1.831 58.131 56.287 0.022 0.000 0.928 117 K CB -0.211 32.275 32.500 -0.024 0.000 0.713 117 K HN 0.630 nan 8.250 nan 0.000 0.442 118 Q N -0.993 118.769 119.800 -0.064 0.000 2.311 118 Q HA -0.017 4.322 4.340 -0.001 0.000 0.203 118 Q C 1.733 177.792 176.000 0.098 0.000 0.954 118 Q CA 0.956 56.748 55.803 -0.018 0.000 0.885 118 Q CB 0.277 28.976 28.738 -0.065 0.000 0.963 118 Q HN 0.419 nan 8.270 nan 0.000 0.471 119 A N 0.297 123.112 122.820 -0.008 0.000 2.095 119 A HA 0.230 4.550 4.320 -0.001 0.000 0.212 119 A C 2.183 179.615 177.584 -0.254 0.000 1.162 119 A CA 0.798 52.798 52.037 -0.061 0.000 0.753 119 A CB -0.199 18.579 19.000 -0.370 0.000 0.840 119 A HN 0.312 nan 8.150 nan 0.000 0.468 120 A N 1.674 124.286 122.820 -0.347 0.000 1.903 120 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 120 A C 2.200 179.720 177.584 -0.106 0.000 1.191 120 A CA 2.041 53.947 52.037 -0.217 0.000 0.638 120 A CB -0.616 18.413 19.000 0.048 0.000 0.823 120 A HN 0.702 nan 8.150 nan 0.000 0.451 121 R N -1.733 118.622 120.500 -0.242 0.000 2.280 121 R HA 0.040 4.380 4.340 -0.001 0.000 0.207 121 R C 0.828 176.821 176.300 -0.512 0.000 1.043 121 R CA 1.357 57.214 56.100 -0.406 0.000 1.006 121 R CB -0.512 29.451 30.300 -0.561 0.000 0.885 121 R HN 0.455 nan 8.270 nan 0.000 0.467 122 F N -0.083 119.786 119.950 -0.135 0.000 2.765 122 F HA 0.346 4.872 4.527 -0.001 0.000 0.302 122 F C -0.155 175.241 175.800 -0.674 0.000 1.111 122 F CA -0.306 57.464 58.000 -0.384 0.000 1.359 122 F CB 0.401 39.102 39.000 -0.498 0.000 1.097 122 F HN -0.153 nan 8.300 nan 0.000 0.577 123 F N -0.371 119.606 119.950 0.045 0.000 2.556 123 F HA 0.288 4.814 4.527 -0.001 0.000 0.314 123 F C 0.791 176.643 175.800 0.087 0.000 1.106 123 F CA -1.291 56.763 58.000 0.091 0.000 0.911 123 F CB 1.169 40.264 39.000 0.157 0.000 1.190 123 F HN -0.281 nan 8.300 nan 0.000 0.448 124 D N 0.399 120.941 120.400 0.236 0.000 2.123 124 D HA -0.090 4.549 4.640 -0.001 0.000 0.196 124 D C 0.387 176.798 176.300 0.184 0.000 0.992 124 D CA 1.459 55.554 54.000 0.158 0.000 0.833 124 D CB 0.135 41.005 40.800 0.118 0.000 0.954 124 D HN 0.216 nan 8.370 nan 0.000 0.455 125 S N -1.072 114.774 115.700 0.243 0.000 2.513 125 S HA 0.735 5.205 4.470 -0.001 0.000 0.299 125 S C -0.879 173.858 174.600 0.228 0.000 1.087 125 S CA -0.670 57.642 58.200 0.186 0.000 1.012 125 S CB 2.210 65.489 63.200 0.132 0.000 1.044 125 S HN 0.225 nan 8.310 nan 0.000 0.485 126 A N 3.114 126.019 122.820 0.142 0.000 2.427 126 A HA 0.780 5.099 4.320 -0.001 0.000 0.298 126 A C -1.072 176.475 177.584 -0.061 0.000 1.036 126 A CA -0.695 51.355 52.037 0.022 0.000 0.701 126 A CB 1.251 20.371 19.000 0.200 0.000 1.250 126 A HN 0.702 nan 8.150 nan 0.000 0.412 127 E N 0.681 120.781 120.200 -0.166 0.000 2.383 127 E HA 0.568 4.918 4.350 -0.001 0.000 0.275 127 E C -1.496 175.028 176.600 -0.127 0.000 0.918 127 E CA -0.892 55.458 56.400 -0.084 0.000 0.764 127 E CB 2.659 32.377 29.700 0.030 0.000 1.252 127 E HN 0.368 nan 8.360 nan 0.000 0.449 128 V N 2.830 122.710 119.914 -0.057 0.000 2.448 128 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 128 V C -0.269 175.859 176.094 0.057 0.000 1.025 128 V CA -0.594 61.684 62.300 -0.036 0.000 0.859 128 V CB 1.307 33.107 31.823 -0.038 0.000 0.988 128 V HN 0.515 nan 8.190 nan 0.000 0.431 129 I N 4.911 125.518 120.570 0.060 0.000 2.362 129 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 129 I C -0.294 175.870 176.117 0.077 0.000 0.994 129 I CA -0.520 60.837 61.300 0.096 0.000 1.158 129 I CB 1.887 39.917 38.000 0.050 0.000 1.315 129 I HN 0.795 nan 8.210 nan 0.000 0.451 130 E N 7.056 127.319 120.200 0.104 0.000 2.256 130 E HA 0.795 5.144 4.350 -0.001 0.000 0.267 130 E C -1.588 175.093 176.600 0.134 0.000 0.892 130 E CA -0.808 55.671 56.400 0.132 0.000 0.775 130 E CB 2.102 31.926 29.700 0.207 0.000 1.207 130 E HN 0.382 nan 8.360 nan 0.000 0.420 131 L N 2.235 123.508 121.223 0.083 0.000 2.439 131 L HA 0.550 4.890 4.340 -0.001 0.000 0.270 131 L C -0.952 175.895 176.870 -0.039 0.000 0.972 131 L CA -0.550 54.321 54.840 0.052 0.000 0.836 131 L CB 1.501 43.544 42.059 -0.025 0.000 1.255 131 L HN 0.628 nan 8.230 nan 0.000 0.404 132 H N -1.144 117.952 119.070 0.044 0.000 2.855 132 H HA 0.567 5.123 4.556 -0.001 0.000 0.363 132 H C -0.585 174.726 175.328 -0.030 0.000 1.185 132 H CA -0.905 55.139 56.048 -0.007 0.000 1.174 132 H CB 1.172 30.818 29.762 -0.192 0.000 1.857 132 H HN 0.723 nan 8.280 nan 0.000 0.565 133 H N -0.184 119.014 119.070 0.213 0.000 2.913 133 H HA 0.060 4.615 4.556 -0.001 0.000 0.365 133 H C -2.094 173.258 175.328 0.040 0.000 1.155 133 H CA -1.521 54.601 56.048 0.123 0.000 1.417 133 H CB 0.132 30.005 29.762 0.186 0.000 1.386 133 H HN 0.377 nan 8.280 nan 0.000 0.614 134 P HA 0.017 nan 4.420 nan 0.000 0.256 134 P C -0.181 177.011 177.300 -0.181 0.000 1.384 134 P CA 0.511 63.529 63.100 -0.136 0.000 0.879 134 P CB 0.086 31.681 31.700 -0.175 0.000 1.403 135 H N -1.039 118.249 119.070 0.364 0.000 2.520 135 H HA 0.232 4.787 4.556 -0.001 0.000 0.284 135 H C 0.505 175.982 175.328 0.248 0.000 1.037 135 H CA -0.206 56.024 56.048 0.303 0.000 1.168 135 H CB 0.632 30.557 29.762 0.271 0.000 1.497 135 H HN 0.211 nan 8.280 nan 0.000 0.547 136 K N 1.206 121.660 120.400 0.091 0.000 2.258 136 K HA 0.368 4.687 4.320 -0.001 0.000 0.284 136 K C 0.940 177.532 176.600 -0.014 0.000 1.051 136 K CA -0.146 56.118 56.287 -0.038 0.000 0.923 136 K CB 1.110 33.418 32.500 -0.320 0.000 1.046 136 K HN 0.059 nan 8.250 nan 0.000 0.474 137 A N 3.928 126.756 122.820 0.014 0.000 1.929 137 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 137 A C 0.231 177.802 177.584 -0.021 0.000 1.176 137 A CA 1.305 53.347 52.037 0.009 0.000 0.628 137 A CB -0.248 18.766 19.000 0.023 0.000 0.816 137 A HN 0.880 nan 8.150 nan 0.000 0.444 138 D N -0.722 119.648 120.400 -0.050 0.000 2.256 138 D HA 0.569 5.208 4.640 -0.001 0.000 0.240 138 D C -0.747 175.502 176.300 -0.085 0.000 1.062 138 D CA -0.036 53.929 54.000 -0.058 0.000 0.832 138 D CB 1.633 42.401 40.800 -0.052 0.000 1.135 138 D HN 0.186 nan 8.370 nan 0.000 0.484 139 A N 3.501 126.287 122.820 -0.057 0.000 2.353 139 A HA 0.638 4.958 4.320 -0.001 0.000 0.299 139 A C -2.422 175.141 177.584 -0.036 0.000 1.089 139 A CA -1.049 50.957 52.037 -0.050 0.000 0.736 139 A CB 1.149 20.130 19.000 -0.032 0.000 1.195 139 A HN 0.590 nan 8.150 nan 0.000 0.447 140 P HA 0.403 nan 4.420 nan 0.000 0.276 140 P C 0.336 177.598 177.300 -0.064 0.000 1.261 140 P CA -0.243 62.835 63.100 -0.036 0.000 0.800 140 P CB 0.794 32.482 31.700 -0.021 0.000 1.066 141 S N -0.966 114.680 115.700 -0.091 0.000 2.569 141 S HA 0.098 4.567 4.470 -0.001 0.000 0.274 141 S C 1.694 176.269 174.600 -0.042 0.000 1.353 141 S CA 0.096 58.218 58.200 -0.130 0.000 1.023 141 S CB -0.145 62.957 63.200 -0.165 0.000 0.876 141 S HN 0.684 nan 8.310 nan 0.000 0.540 142 G N 1.345 110.125 108.800 -0.034 0.000 2.476 142 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 142 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 142 G C 1.303 176.213 174.900 0.017 0.000 1.164 142 G CA 1.350 46.448 45.100 -0.003 0.000 0.768 142 G HN 0.790 nan 8.290 nan 0.000 0.560 143 T N 1.554 116.131 114.554 0.038 0.000 2.746 143 T HA 0.021 4.371 4.350 -0.001 0.000 0.267 143 T C 2.791 177.521 174.700 0.050 0.000 1.039 143 T CA 1.582 63.714 62.100 0.055 0.000 1.142 143 T CB -0.356 68.569 68.868 0.096 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 A N 1.461 124.316 122.820 0.057 0.000 1.898 144 A HA 0.218 4.537 4.320 -0.001 0.000 0.216 144 A C 2.668 180.263 177.584 0.017 0.000 1.181 144 A CA 1.740 53.805 52.037 0.046 0.000 0.620 144 A CB -1.161 17.873 19.000 0.057 0.000 0.819 144 A HN 0.496 nan 8.150 nan 0.000 0.442 145 A N -0.123 122.701 122.820 0.008 0.000 1.865 145 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 145 A C 2.242 179.830 177.584 0.005 0.000 1.191 145 A CA 2.008 54.045 52.037 -0.001 0.000 0.623 145 A CB -0.578 18.419 19.000 -0.005 0.000 0.826 145 A HN 0.548 nan 8.150 nan 0.000 0.444 146 R N -0.962 119.544 120.500 0.010 0.000 2.103 146 R HA -0.143 4.197 4.340 -0.001 0.000 0.242 146 R C 2.237 178.545 176.300 0.013 0.000 1.142 146 R CA 2.264 58.371 56.100 0.011 0.000 0.960 146 R CB -0.686 29.620 30.300 0.010 0.000 0.858 146 R HN 0.529 nan 8.270 nan 0.000 0.439 147 T N 0.358 114.923 114.554 0.018 0.000 2.674 147 T HA -0.140 4.209 4.350 -0.001 0.000 0.265 147 T C 1.815 176.532 174.700 0.029 0.000 1.039 147 T CA 1.454 63.570 62.100 0.026 0.000 1.150 147 T CB -0.425 68.460 68.868 0.029 0.000 0.864 147 T HN 0.487 nan 8.240 nan 0.000 0.427 148 A N 1.576 124.405 122.820 0.014 0.000 1.883 148 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 148 A C 2.264 179.860 177.584 0.019 0.000 1.186 148 A CA 1.912 53.955 52.037 0.010 0.000 0.624 148 A CB -0.555 18.438 19.000 -0.011 0.000 0.822 148 A HN 0.453 nan 8.150 nan 0.000 0.444 149 K N -0.573 119.834 120.400 0.013 0.000 2.020 149 K HA -0.120 4.200 4.320 -0.001 0.000 0.212 149 K C 1.914 178.525 176.600 0.018 0.000 1.050 149 K CA 1.627 57.921 56.287 0.012 0.000 0.929 149 K CB -0.432 32.072 32.500 0.007 0.000 0.714 149 K HN 0.472 nan 8.250 nan 0.000 0.443 150 L N 0.691 121.927 121.223 0.022 0.000 2.013 150 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 150 L C 2.350 179.247 176.870 0.046 0.000 1.073 150 L CA 1.397 56.253 54.840 0.028 0.000 0.753 150 L CB -0.360 41.718 42.059 0.031 0.000 0.890 150 L HN 0.257 nan 8.230 nan 0.000 0.432 151 I N -0.837 119.778 120.570 0.075 0.000 2.163 151 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 151 I C 2.770 178.938 176.117 0.084 0.000 1.081 151 I CA 1.119 62.491 61.300 0.121 0.000 1.353 151 I CB -0.440 37.666 38.000 0.177 0.000 1.054 151 I HN 0.225 nan 8.210 nan 0.000 0.407 152 A N 0.435 123.290 122.820 0.057 0.000 1.873 152 A HA -0.333 3.987 4.320 -0.001 0.000 0.218 152 A C 2.284 179.880 177.584 0.020 0.000 1.193 152 A CA 2.329 54.388 52.037 0.036 0.000 0.629 152 A CB -0.901 18.112 19.000 0.022 0.000 0.826 152 A HN 0.521 nan 8.150 nan 0.000 0.447 153 E N -0.336 119.873 120.200 0.014 0.000 2.097 153 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 153 E C 1.989 178.585 176.600 -0.006 0.000 1.000 153 E CA 1.240 57.641 56.400 0.002 0.000 0.804 153 E CB -0.276 29.424 29.700 0.000 0.000 0.740 153 E HN 0.565 nan 8.360 nan 0.000 0.454 154 A N 0.425 123.245 122.820 0.000 0.000 2.119 154 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 154 A C 1.855 179.413 177.584 -0.044 0.000 1.153 154 A CA 0.844 52.868 52.037 -0.022 0.000 0.692 154 A CB -0.104 18.888 19.000 -0.013 0.000 0.799 154 A HN 0.132 nan 8.150 nan 0.000 0.458 155 R N -0.307 120.182 120.500 -0.018 0.000 2.468 155 R HA 0.148 4.487 4.340 -0.001 0.000 0.280 155 R C -0.352 175.932 176.300 -0.026 0.000 0.963 155 R CA -0.169 55.916 56.100 -0.025 0.000 1.083 155 R CB 0.327 30.641 30.300 0.022 0.000 1.200 155 R HN 0.277 nan 8.270 nan 0.000 0.541 156 K N 0.554 120.939 120.400 -0.026 0.000 2.416 156 K HA 0.105 4.424 4.320 -0.001 0.000 0.283 156 K C 0.830 177.411 176.600 -0.031 0.000 1.037 156 K CA 0.911 57.185 56.287 -0.022 0.000 0.995 156 K CB 0.876 33.365 32.500 -0.019 0.000 0.938 156 K HN 0.350 nan 8.250 nan 0.000 0.475 157 G N 2.302 111.087 108.800 -0.025 0.000 2.213 157 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.226 157 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.226 157 G C 0.035 174.917 174.900 -0.031 0.000 0.992 157 G CA -0.464 44.619 45.100 -0.028 0.000 0.632 157 G HN 0.447 nan 8.290 nan 0.000 0.511 158 L N 2.291 123.495 121.223 -0.031 0.000 2.360 158 L HA 0.507 4.847 4.340 -0.001 0.000 0.271 158 L C -1.299 175.567 176.870 -0.007 0.000 1.057 158 L CA -2.190 52.635 54.840 -0.025 0.000 0.803 158 L CB 0.719 42.759 42.059 -0.031 0.000 1.207 158 L HN -0.047 nan 8.230 nan 0.000 0.445 159 P HA 0.126 nan 4.420 nan 0.000 0.267 159 P C -2.498 174.814 177.300 0.019 0.000 1.201 159 P CA -0.801 62.304 63.100 0.009 0.000 0.775 159 P CB -0.543 31.164 31.700 0.011 0.000 0.854 160 P HA 0.050 nan 4.420 nan 0.000 0.270 160 P C -0.179 177.144 177.300 0.037 0.000 1.227 160 P CA 0.013 63.129 63.100 0.026 0.000 0.788 160 P CB 0.116 31.828 31.700 0.019 0.000 0.926 161 N N 2.118 120.845 118.700 0.045 0.000 2.301 161 N HA 0.003 4.742 4.740 -0.001 0.000 0.267 161 N C -2.047 173.489 175.510 0.044 0.000 1.304 161 N CA -0.332 52.750 53.050 0.054 0.000 0.851 161 N CB -0.923 37.595 38.487 0.051 0.000 1.070 161 N HN 0.311 nan 8.380 nan 0.000 0.483 162 P HA 0.096 nan 4.420 nan 0.000 0.266 162 P C -0.608 176.715 177.300 0.037 0.000 1.195 162 P CA 0.313 63.436 63.100 0.039 0.000 0.768 162 P CB 0.628 32.353 31.700 0.043 0.000 0.838 163 D N 1.132 121.550 120.400 0.030 0.000 2.369 163 D HA 0.323 4.963 4.640 -0.001 0.000 0.212 163 D C 0.039 176.352 176.300 0.022 0.000 1.326 163 D CA -0.498 53.519 54.000 0.028 0.000 0.933 163 D CB 0.810 41.627 40.800 0.029 0.000 1.516 163 D HN 0.192 nan 8.370 nan 0.000 0.557 164 A N 2.373 125.206 122.820 0.021 0.000 2.251 164 A HA 0.183 4.503 4.320 -0.001 0.000 0.209 164 A C 0.823 178.416 177.584 0.015 0.000 1.187 164 A CA 0.194 52.241 52.037 0.017 0.000 0.823 164 A CB -0.249 18.761 19.000 0.016 0.000 0.846 164 A HN 0.457 nan 8.150 nan 0.000 0.486 165 T N 1.802 116.366 114.554 0.018 0.000 2.750 165 T HA 0.146 4.495 4.350 -0.001 0.000 0.277 165 T C 1.402 176.110 174.700 0.014 0.000 0.996 165 T CA 0.859 62.969 62.100 0.016 0.000 1.195 165 T CB 0.435 69.315 68.868 0.020 0.000 0.963 165 T HN 0.614 nan 8.240 nan 0.000 0.516 166 S N 1.451 117.157 115.700 0.011 0.000 2.665 166 S HA 0.138 4.608 4.470 -0.001 0.000 0.240 166 S C 0.688 175.293 174.600 0.009 0.000 1.081 166 S CA -0.393 57.813 58.200 0.009 0.000 0.887 166 S CB 0.413 63.617 63.200 0.008 0.000 0.805 166 S HN 0.567 nan 8.310 nan 0.000 0.486 167 T N 2.822 117.382 114.554 0.009 0.000 2.812 167 T HA 0.753 5.103 4.350 -0.001 0.000 0.282 167 T C -0.767 173.939 174.700 0.009 0.000 0.990 167 T CA -0.408 61.697 62.100 0.008 0.000 0.960 167 T CB 1.579 70.451 68.868 0.006 0.000 0.948 167 T HN 0.567 nan 8.240 nan 0.000 0.438 168 S N 2.586 118.292 115.700 0.010 0.000 2.550 168 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 168 S C -1.000 173.606 174.600 0.010 0.000 1.145 168 S CA -1.120 57.087 58.200 0.012 0.000 0.852 168 S CB 0.778 63.988 63.200 0.016 0.000 1.119 168 S HN 0.556 nan 8.310 nan 0.000 0.465 169 L N 1.815 123.045 121.223 0.011 0.000 2.380 169 L HA 0.410 4.750 4.340 -0.001 0.000 0.273 169 L C -2.200 174.678 176.870 0.013 0.000 1.138 169 L CA -1.918 52.928 54.840 0.010 0.000 0.832 169 L CB 0.110 42.174 42.059 0.009 0.000 1.124 169 L HN 0.495 nan 8.230 nan 0.000 0.454 170 P HA 0.057 nan 4.420 nan 0.000 0.260 170 P C 0.737 178.047 177.300 0.017 0.000 1.185 170 P CA 0.708 63.816 63.100 0.012 0.000 0.763 170 P CB 0.709 32.414 31.700 0.008 0.000 0.776 171 G N 2.812 111.625 108.800 0.022 0.000 2.238 171 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 171 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 171 G C 1.208 176.143 174.900 0.059 0.000 0.996 171 G CA 0.435 45.554 45.100 0.032 0.000 0.632 171 G HN 0.640 nan 8.290 nan 0.000 0.503 172 A N 0.450 123.301 122.820 0.052 0.000 1.917 172 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 172 A C 2.160 179.821 177.584 0.128 0.000 1.182 172 A CA 2.152 54.227 52.037 0.063 0.000 0.633 172 A CB -0.349 18.672 19.000 0.035 0.000 0.819 172 A HN 0.358 nan 8.150 nan 0.000 0.448 173 R N -0.518 120.052 120.500 0.117 0.000 2.310 173 R HA 0.231 4.571 4.340 -0.001 0.000 0.202 173 R C 1.104 177.466 176.300 0.104 0.000 0.933 173 R CA 0.688 56.885 56.100 0.161 0.000 1.054 173 R CB -1.125 29.220 30.300 0.075 0.000 0.985 173 R HN 0.779 nan 8.270 nan 0.000 0.489 174 G N 0.396 109.238 108.800 0.070 0.000 2.725 174 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 174 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 174 G C -0.606 174.216 174.900 -0.131 0.000 1.357 174 G CA -0.432 44.593 45.100 -0.125 0.000 0.866 174 G HN 0.423 nan 8.290 nan 0.000 0.548 175 A N -0.121 122.604 122.820 -0.158 0.000 2.366 175 A HA 0.549 4.868 4.320 -0.001 0.000 0.272 175 A C 0.385 177.902 177.584 -0.110 0.000 1.135 175 A CA 0.458 52.434 52.037 -0.101 0.000 0.804 175 A CB 0.555 19.510 19.000 -0.075 0.000 1.064 175 A HN 0.765 nan 8.150 nan 0.000 0.499 176 D N 2.779 123.138 120.400 -0.068 0.000 2.365 176 D HA 0.313 4.953 4.640 -0.001 0.000 0.237 176 D C -0.920 175.356 176.300 -0.041 0.000 1.190 176 D CA 0.146 54.114 54.000 -0.053 0.000 0.867 176 D CB 0.817 41.597 40.800 -0.033 0.000 1.050 176 D HN 0.151 nan 8.370 nan 0.000 0.491 177 V N 4.277 124.165 119.914 -0.043 0.000 2.275 177 V HA 0.100 4.220 4.120 -0.001 0.000 0.272 177 V C -0.219 175.866 176.094 -0.016 0.000 1.028 177 V CA -0.705 61.579 62.300 -0.027 0.000 0.810 177 V CB 0.990 32.797 31.823 -0.028 0.000 1.043 177 V HN 0.583 nan 8.190 nan 0.000 0.453 178 D N 3.945 124.338 120.400 -0.011 0.000 2.800 178 D HA -0.163 4.476 4.640 -0.001 0.000 0.232 178 D C 1.350 177.650 176.300 -0.000 0.000 1.137 178 D CA 1.796 55.794 54.000 -0.003 0.000 0.718 178 D CB -1.291 39.510 40.800 0.001 0.000 1.084 178 D HN 1.282 nan 8.370 nan 0.000 0.432 179 G N -1.225 107.572 108.800 -0.005 0.000 2.162 179 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 179 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 179 G C 0.164 175.064 174.900 0.000 0.000 0.976 179 G CA 0.291 45.391 45.100 -0.000 0.000 0.655 179 G HN 0.484 nan 8.290 nan 0.000 0.533 180 I N 1.226 121.790 120.570 -0.010 0.000 2.355 180 I HA 0.344 4.514 4.170 -0.001 0.000 0.288 180 I C -2.293 173.788 176.117 -0.060 0.000 0.999 180 I CA -3.251 58.039 61.300 -0.018 0.000 1.163 180 I CB 1.374 39.371 38.000 -0.005 0.000 1.316 180 I HN -0.186 nan 8.210 nan 0.000 0.454 181 P HA 0.179 nan 4.420 nan 0.000 0.271 181 P C -0.664 176.473 177.300 -0.272 0.000 1.220 181 P CA -0.072 62.909 63.100 -0.197 0.000 0.768 181 P CB 0.775 32.381 31.700 -0.157 0.000 0.848 182 V N 4.689 124.395 119.914 -0.345 0.000 2.444 182 V HA 0.315 4.434 4.120 -0.001 0.000 0.294 182 V C -0.102 175.776 176.094 -0.360 0.000 1.022 182 V CA -0.584 61.561 62.300 -0.258 0.000 0.850 182 V CB 1.149 32.904 31.823 -0.114 0.000 0.992 182 V HN 0.576 nan 8.190 nan 0.000 0.426 183 H N 3.272 122.338 119.070 -0.005 0.000 2.466 183 H HA 0.708 5.264 4.556 -0.001 0.000 0.338 183 H C -0.129 175.206 175.328 0.011 0.000 1.091 183 H CA -0.465 55.582 56.048 -0.002 0.000 1.207 183 H CB 2.293 32.050 29.762 -0.008 0.000 1.466 183 H HN 0.744 nan 8.280 nan 0.000 0.493 184 A N 4.030 126.917 122.820 0.113 0.000 2.256 184 A HA 0.424 4.743 4.320 -0.001 0.000 0.317 184 A C -0.093 177.534 177.584 0.073 0.000 1.318 184 A CA -0.631 51.456 52.037 0.084 0.000 0.894 184 A CB 0.274 19.298 19.000 0.041 0.000 1.165 184 A HN 0.438 nan 8.150 nan 0.000 0.525 185 V N 4.212 124.171 119.914 0.076 0.000 2.465 185 V HA 0.421 4.540 4.120 -0.001 0.000 0.279 185 V C 0.002 176.121 176.094 0.042 0.000 1.045 185 V CA -0.476 61.849 62.300 0.041 0.000 0.938 185 V CB 1.119 32.952 31.823 0.016 0.000 0.986 185 V HN 0.799 nan 8.190 nan 0.000 0.467 186 R N 4.622 125.132 120.500 0.016 0.000 2.388 186 R HA 0.654 4.993 4.340 -0.001 0.000 0.314 186 R C -1.470 174.825 176.300 -0.008 0.000 0.959 186 R CA -0.630 55.472 56.100 0.003 0.000 0.851 186 R CB 1.618 31.907 30.300 -0.018 0.000 1.168 186 R HN 0.557 nan 8.270 nan 0.000 0.472 187 L N 1.448 122.671 121.223 0.000 0.000 2.470 187 L HA 0.533 4.872 4.340 -0.001 0.000 0.268 187 L C -0.404 176.472 176.870 0.009 0.000 0.964 187 L CA -0.416 54.419 54.840 -0.008 0.000 0.839 187 L CB 2.035 44.082 42.059 -0.021 0.000 1.276 187 L HN 0.773 nan 8.230 nan 0.000 0.403 188 A N 3.013 125.831 122.820 -0.003 0.000 2.587 188 A HA 0.438 4.758 4.320 -0.001 0.000 0.235 188 A C 1.344 178.949 177.584 0.034 0.000 1.044 188 A CA 1.034 53.082 52.037 0.017 0.000 0.754 188 A CB -0.453 18.552 19.000 0.008 0.000 0.968 188 A HN 1.904 nan 8.150 nan 0.000 0.509 189 G N 0.758 109.597 108.800 0.065 0.000 2.213 189 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.236 189 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.236 189 G C 0.140 175.086 174.900 0.076 0.000 0.991 189 G CA 0.249 45.382 45.100 0.055 0.000 0.629 189 G HN 0.766 nan 8.290 nan 0.000 0.517 190 L N -0.136 121.152 121.223 0.109 0.000 2.400 190 L HA 0.728 5.068 4.340 -0.001 0.000 0.264 190 L C 1.496 178.544 176.870 0.295 0.000 1.061 190 L CA -0.889 54.061 54.840 0.183 0.000 0.799 190 L CB 1.594 43.705 42.059 0.087 0.000 1.240 190 L HN -0.013 nan 8.230 nan 0.000 0.461 191 V N -0.493 119.650 119.914 0.382 0.000 4.233 191 V HA 0.486 4.606 4.120 -0.001 0.000 0.183 191 V C -0.193 175.926 176.094 0.042 0.000 1.097 191 V CA 0.178 62.597 62.300 0.198 0.000 1.385 191 V CB 0.838 32.691 31.823 0.050 0.000 1.805 191 V HN 0.735 nan 8.190 nan 0.000 0.496 192 A N 0.221 122.772 122.820 -0.449 0.000 2.402 192 A HA 0.791 5.111 4.320 -0.001 0.000 0.291 192 A C -1.158 175.840 177.584 -0.976 0.000 1.051 192 A CA -0.314 51.312 52.037 -0.686 0.000 0.716 192 A CB 0.780 19.677 19.000 -0.172 0.000 1.223 192 A HN 0.662 nan 8.150 nan 0.000 0.425 193 H N 0.977 119.744 119.070 -0.505 0.000 2.974 193 H HA 0.529 5.084 4.556 -0.001 0.000 0.366 193 H C -1.286 173.960 175.328 -0.137 0.000 1.155 193 H CA -0.419 55.479 56.048 -0.250 0.000 1.186 193 H CB 2.189 31.839 29.762 -0.188 0.000 1.799 193 H HN 0.772 nan 8.280 nan 0.000 0.541 194 Q N 1.823 121.672 119.800 0.082 0.000 2.289 194 Q HA 0.286 4.626 4.340 -0.001 0.000 0.270 194 Q C -1.474 174.580 176.000 0.091 0.000 1.038 194 Q CA -0.529 55.335 55.803 0.100 0.000 0.812 194 Q CB 2.507 31.325 28.738 0.132 0.000 1.300 194 Q HN 0.649 nan 8.270 nan 0.000 0.427 195 E N 2.273 122.504 120.200 0.052 0.000 2.158 195 E HA 0.412 4.761 4.350 -0.001 0.000 0.271 195 E C -1.218 175.362 176.600 -0.033 0.000 0.911 195 E CA -0.710 55.700 56.400 0.016 0.000 0.767 195 E CB 2.273 31.971 29.700 -0.004 0.000 1.120 195 E HN 0.325 nan 8.360 nan 0.000 0.405 196 V N 5.118 124.987 119.914 -0.075 0.000 2.370 196 V HA 0.303 4.422 4.120 -0.001 0.000 0.283 196 V C -0.175 175.695 176.094 -0.373 0.000 1.023 196 V CA -0.609 61.546 62.300 -0.241 0.000 0.857 196 V CB 0.847 32.534 31.823 -0.225 0.000 0.985 196 V HN 0.522 nan 8.190 nan 0.000 0.443 197 L N 5.844 126.795 121.223 -0.455 0.000 2.287 197 L HA 0.604 4.944 4.340 -0.001 0.000 0.287 197 L C -0.886 175.622 176.870 -0.604 0.000 1.022 197 L CA -0.119 54.487 54.840 -0.391 0.000 0.814 197 L CB 1.183 43.129 42.059 -0.189 0.000 1.217 197 L HN 0.469 nan 8.230 nan 0.000 0.420 198 F N 0.936 120.737 119.950 -0.248 0.000 2.480 198 F HA 0.769 5.296 4.527 -0.000 0.000 0.329 198 F C 0.750 176.348 175.800 -0.337 0.000 1.091 198 F CA -0.663 57.097 58.000 -0.400 0.000 0.972 198 F CB 2.334 40.725 39.000 -1.014 0.000 1.150 198 F HN 0.413 nan 8.300 nan 0.000 0.467 199 G N 0.590 109.487 108.800 0.162 0.000 2.706 199 G HA2 0.558 4.518 3.960 -0.001 0.000 0.297 199 G HA3 0.558 4.518 3.960 -0.001 0.000 0.297 199 G C -1.776 173.378 174.900 0.423 0.000 1.403 199 G CA -0.636 44.618 45.100 0.256 0.000 0.954 199 G HN 0.624 nan 8.290 nan 0.000 0.500 200 T N -0.418 114.365 114.554 0.381 0.000 2.864 200 T HA 0.439 4.788 4.350 -0.001 0.000 0.299 200 T C -0.689 174.101 174.700 0.151 0.000 1.166 200 T CA -0.552 61.691 62.100 0.238 0.000 1.007 200 T CB 1.754 70.724 68.868 0.169 0.000 1.219 200 T HN 0.654 nan 8.240 nan 0.000 0.506 201 E N 0.856 121.112 120.200 0.094 0.000 2.694 201 E HA 0.241 4.590 4.350 -0.001 0.000 0.250 201 E C 1.161 177.799 176.600 0.063 0.000 0.963 201 E CA 1.421 57.860 56.400 0.065 0.000 0.949 201 E CB -0.444 29.282 29.700 0.043 0.000 0.911 201 E HN 1.024 nan 8.360 nan 0.000 0.500 202 G N 3.635 112.471 108.800 0.061 0.000 2.179 202 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 202 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 202 G C -0.098 174.846 174.900 0.074 0.000 0.977 202 G CA 0.586 45.719 45.100 0.055 0.000 0.641 202 G HN 0.721 nan 8.290 nan 0.000 0.533 203 E N -0.800 119.470 120.200 0.117 0.000 2.378 203 E HA 0.586 4.936 4.350 -0.001 0.000 0.283 203 E C -0.577 176.157 176.600 0.224 0.000 0.979 203 E CA -0.262 56.232 56.400 0.156 0.000 0.795 203 E CB 1.237 31.033 29.700 0.159 0.000 1.221 203 E HN 0.663 nan 8.360 nan 0.000 0.428 204 T N 0.530 115.178 114.554 0.157 0.000 2.924 204 T HA 0.717 5.067 4.350 -0.001 0.000 0.291 204 T C -0.976 173.747 174.700 0.039 0.000 1.045 204 T CA -0.899 61.261 62.100 0.100 0.000 1.015 204 T CB 1.609 70.504 68.868 0.046 0.000 1.103 204 T HN 0.447 nan 8.240 nan 0.000 0.496 205 L N 1.210 122.371 121.223 -0.105 0.000 2.436 205 L HA 0.744 5.083 4.340 -0.001 0.000 0.268 205 L C -0.920 175.923 176.870 -0.045 0.000 0.974 205 L CA -0.032 54.759 54.840 -0.081 0.000 0.826 205 L CB 2.435 44.396 42.059 -0.163 0.000 1.291 205 L HN 0.997 nan 8.230 nan 0.000 0.406 206 T N 5.913 120.465 114.554 -0.003 0.000 2.848 206 T HA 0.661 5.011 4.350 -0.001 0.000 0.285 206 T C -0.696 174.029 174.700 0.042 0.000 0.995 206 T CA -0.109 61.983 62.100 -0.013 0.000 0.970 206 T CB 1.116 69.972 68.868 -0.020 0.000 0.976 206 T HN 0.385 nan 8.240 nan 0.000 0.441 207 I N 2.808 123.412 120.570 0.057 0.000 2.382 207 I HA 0.497 4.667 4.170 -0.001 0.000 0.286 207 I C 0.144 176.325 176.117 0.106 0.000 1.002 207 I CA -0.609 60.767 61.300 0.128 0.000 1.135 207 I CB 1.513 39.651 38.000 0.230 0.000 1.288 207 I HN 0.248 nan 8.210 nan 0.000 0.448 208 R N 5.342 125.914 120.500 0.121 0.000 2.437 208 R HA 0.408 4.747 4.340 -0.001 0.000 0.310 208 R C -1.140 175.270 176.300 0.183 0.000 0.955 208 R CA -0.622 55.549 56.100 0.119 0.000 0.851 208 R CB 1.147 31.492 30.300 0.076 0.000 1.161 208 R HN 0.672 nan 8.270 nan 0.000 0.446 209 H N 3.869 122.979 119.070 0.067 0.000 2.466 209 H HA 0.281 4.836 4.556 -0.001 0.000 0.338 209 H C -1.373 173.980 175.328 0.042 0.000 1.091 209 H CA -0.668 55.412 56.048 0.054 0.000 1.207 209 H CB 1.502 31.286 29.762 0.037 0.000 1.466 209 H HN 0.609 nan 8.280 nan 0.000 0.493 210 D N 3.496 123.629 120.400 -0.445 0.000 2.492 210 D HA 0.066 4.706 4.640 -0.001 0.000 0.248 210 D C -0.802 175.117 176.300 -0.634 0.000 1.101 210 D CA -0.371 53.380 54.000 -0.415 0.000 0.840 210 D CB 2.345 43.146 40.800 0.000 0.000 1.209 210 D HN 0.335 nan 8.370 nan 0.000 0.524 211 S N 2.091 117.374 115.700 -0.695 0.000 2.422 211 S HA 0.299 4.769 4.470 -0.001 0.000 0.308 211 S C 0.741 175.170 174.600 -0.286 0.000 1.097 211 S CA -0.527 57.442 58.200 -0.385 0.000 1.099 211 S CB 0.460 63.524 63.200 -0.226 0.000 0.976 211 S HN 0.311 nan 8.310 nan 0.000 0.471 212 L N 3.647 124.789 121.223 -0.135 0.000 2.607 212 L HA 0.486 4.826 4.340 -0.001 0.000 0.228 212 L C 0.210 177.061 176.870 -0.031 0.000 1.123 212 L CA 0.377 55.183 54.840 -0.057 0.000 0.890 212 L CB 0.143 42.192 42.059 -0.017 0.000 1.103 212 L HN 0.491 nan 8.230 nan 0.000 0.468 213 D N -1.424 118.955 120.400 -0.037 0.000 2.732 213 D HA 0.284 4.924 4.640 -0.001 0.000 0.229 213 D C 0.524 176.831 176.300 0.011 0.000 1.152 213 D CA -0.572 53.415 54.000 -0.021 0.000 0.854 213 D CB 1.899 42.671 40.800 -0.047 0.000 1.590 213 D HN -0.234 nan 8.370 nan 0.000 0.468 214 R N -0.160 120.358 120.500 0.029 0.000 2.280 214 R HA -0.016 4.324 4.340 -0.001 0.000 0.207 214 R C 1.182 177.549 176.300 0.110 0.000 1.043 214 R CA 0.752 56.911 56.100 0.100 0.000 1.006 214 R CB -0.252 30.103 30.300 0.091 0.000 0.885 214 R HN 0.465 nan 8.270 nan 0.000 0.467 215 T N -2.616 111.879 114.554 -0.099 0.000 3.215 215 T HA 0.064 4.414 4.350 -0.001 0.000 0.271 215 T C 1.287 175.661 174.700 -0.544 0.000 1.012 215 T CA 0.130 61.944 62.100 -0.477 0.000 0.899 215 T CB 0.251 68.899 68.868 -0.367 0.000 1.089 215 T HN 0.068 nan 8.240 nan 0.000 0.552 216 S N 1.253 116.820 115.700 -0.222 0.000 2.515 216 S HA -0.022 4.448 4.470 -0.001 0.000 0.231 216 S C 1.523 176.109 174.600 -0.024 0.000 0.987 216 S CA 0.036 58.186 58.200 -0.083 0.000 0.936 216 S CB -1.101 62.127 63.200 0.047 0.000 0.766 216 S HN 0.716 nan 8.310 nan 0.000 0.528 217 F N 0.852 120.850 119.950 0.081 0.000 2.748 217 F HA 0.384 4.910 4.527 -0.001 0.000 0.299 217 F C 1.602 177.452 175.800 0.083 0.000 1.154 217 F CA -0.466 57.611 58.000 0.129 0.000 1.446 217 F CB -0.863 38.230 39.000 0.155 0.000 1.112 217 F HN 0.031 nan 8.300 nan 0.000 0.584 218 V N 1.900 121.536 119.914 -0.464 0.000 2.307 218 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 218 V C 0.006 176.079 176.094 -0.036 0.000 1.045 218 V CA 1.972 64.107 62.300 -0.274 0.000 1.024 218 V CB -1.717 29.862 31.823 -0.406 0.000 0.651 218 V HN 0.221 nan 8.190 nan 0.000 0.449 219 P HA -0.146 nan 4.420 nan 0.000 0.216 219 P C 1.660 179.019 177.300 0.098 0.000 1.150 219 P CA 1.909 65.026 63.100 0.030 0.000 0.843 219 P CB -0.290 31.423 31.700 0.022 0.000 0.787 220 G N -0.653 108.253 108.800 0.177 0.000 2.402 220 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 220 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 220 G C 1.600 176.712 174.900 0.354 0.000 1.162 220 G CA 0.494 45.761 45.100 0.278 0.000 0.777 220 G HN 0.152 nan 8.290 nan 0.000 0.539 221 V N 0.951 121.026 119.914 0.269 0.000 2.427 221 V HA -0.084 4.035 4.120 -0.001 0.000 0.248 221 V C 2.869 179.014 176.094 0.085 0.000 1.051 221 V CA 1.238 63.575 62.300 0.060 0.000 1.048 221 V CB -0.340 31.459 31.823 -0.040 0.000 0.666 221 V HN 0.326 nan 8.190 nan 0.000 0.456 222 L N -0.866 120.406 121.223 0.081 0.000 2.109 222 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 222 L C 2.406 179.318 176.870 0.070 0.000 1.086 222 L CA 1.286 56.161 54.840 0.059 0.000 0.760 222 L CB -0.479 41.601 42.059 0.035 0.000 0.910 222 L HN 0.327 nan 8.230 nan 0.000 0.437 223 L N 0.085 121.361 121.223 0.089 0.000 2.012 223 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 223 L C 2.758 179.686 176.870 0.097 0.000 1.073 223 L CA 1.731 56.621 54.840 0.083 0.000 0.748 223 L CB -0.306 41.806 42.059 0.087 0.000 0.891 223 L HN 0.203 nan 8.230 nan 0.000 0.431 224 A N -0.966 121.949 122.820 0.160 0.000 1.877 224 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 224 A C 2.235 179.884 177.584 0.109 0.000 1.186 224 A CA 1.982 54.122 52.037 0.173 0.000 0.620 224 A CB -1.124 18.083 19.000 0.344 0.000 0.822 224 A HN 0.323 nan 8.150 nan 0.000 0.443 225 V N 0.050 120.022 119.914 0.097 0.000 2.332 225 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 225 V C 2.624 178.751 176.094 0.055 0.000 1.055 225 V CA 2.412 64.757 62.300 0.075 0.000 1.038 225 V CB -0.781 31.081 31.823 0.067 0.000 0.651 225 V HN 0.563 nan 8.190 nan 0.000 0.450 226 R N -0.646 119.883 120.500 0.048 0.000 2.193 226 R HA 0.055 4.395 4.340 -0.001 0.000 0.213 226 R C 2.101 178.410 176.300 0.015 0.000 1.055 226 R CA 0.759 56.878 56.100 0.032 0.000 0.995 226 R CB -0.075 30.243 30.300 0.030 0.000 0.893 226 R HN 0.445 nan 8.270 nan 0.000 0.459 227 R N -0.407 120.101 120.500 0.013 0.000 2.446 227 R HA 0.212 4.552 4.340 -0.001 0.000 0.254 227 R C 1.843 178.122 176.300 -0.035 0.000 0.918 227 R CA -0.093 56.003 56.100 -0.008 0.000 1.069 227 R CB 0.204 30.505 30.300 0.002 0.000 1.194 227 R HN 0.142 nan 8.270 nan 0.000 0.534 228 I N 1.500 122.050 120.570 -0.033 0.000 2.248 228 I HA -0.312 3.858 4.170 -0.001 0.000 0.248 228 I C 2.058 178.069 176.117 -0.176 0.000 1.107 228 I CA 1.597 62.858 61.300 -0.064 0.000 1.373 228 I CB 0.018 38.007 38.000 -0.019 0.000 1.055 228 I HN 0.155 nan 8.210 nan 0.000 0.418 229 A N 0.069 122.718 122.820 -0.284 0.000 2.121 229 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 229 A C 1.974 179.442 177.584 -0.194 0.000 1.154 229 A CA 1.277 53.051 52.037 -0.438 0.000 0.679 229 A CB -0.567 18.175 19.000 -0.431 0.000 0.795 229 A HN 0.610 nan 8.150 nan 0.000 0.458 230 E N 0.189 120.322 120.200 -0.111 0.000 2.265 230 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 230 E C 0.037 176.609 176.600 -0.047 0.000 0.996 230 E CA 0.546 56.911 56.400 -0.058 0.000 0.832 230 E CB -0.045 29.634 29.700 -0.035 0.000 0.756 230 E HN 0.475 nan 8.360 nan 0.000 0.491 231 R N 1.484 121.950 120.500 -0.057 0.000 2.310 231 R HA 0.348 4.688 4.340 -0.001 0.000 0.316 231 R C -2.790 173.491 176.300 -0.032 0.000 1.004 231 R CA -2.256 53.822 56.100 -0.037 0.000 0.900 231 R CB 0.641 30.921 30.300 -0.034 0.000 1.152 231 R HN -0.103 nan 8.270 nan 0.000 0.513 232 P HA 0.127 nan 4.420 nan 0.000 0.269 232 P C 0.719 178.030 177.300 0.018 0.000 1.209 232 P CA 0.818 63.926 63.100 0.013 0.000 0.776 232 P CB 0.751 32.463 31.700 0.020 0.000 0.876 233 G N 0.929 109.754 108.800 0.042 0.000 2.568 233 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.222 233 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.222 233 G C -1.384 173.533 174.900 0.029 0.000 1.321 233 G CA -0.503 44.619 45.100 0.037 0.000 0.893 233 G HN 0.689 nan 8.290 nan 0.000 0.569 234 L N 0.939 122.168 121.223 0.010 0.000 2.276 234 L HA 0.742 5.082 4.340 -0.001 0.000 0.286 234 L C 0.645 177.488 176.870 -0.044 0.000 1.061 234 L CA 0.103 54.938 54.840 -0.007 0.000 0.807 234 L CB 1.313 43.366 42.059 -0.009 0.000 1.177 234 L HN 0.799 nan 8.230 nan 0.000 0.429 235 T N 4.428 118.953 114.554 -0.049 0.000 2.823 235 T HA 0.603 4.953 4.350 -0.001 0.000 0.279 235 T C -0.701 173.933 174.700 -0.111 0.000 0.998 235 T CA -0.437 61.615 62.100 -0.078 0.000 0.994 235 T CB 1.602 70.434 68.868 -0.060 0.000 0.960 235 T HN 0.348 nan 8.240 nan 0.000 0.448 236 V N 2.711 122.529 119.914 -0.160 0.000 2.384 236 V HA 0.795 4.915 4.120 -0.001 0.000 0.287 236 V C 0.609 176.602 176.094 -0.168 0.000 1.020 236 V CA -0.188 61.993 62.300 -0.198 0.000 0.850 236 V CB 0.675 32.285 31.823 -0.355 0.000 0.987 236 V HN 1.316 nan 8.190 nan 0.000 0.436 237 G N 3.509 112.206 108.800 -0.171 0.000 2.722 237 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.686 237 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.686 237 G C -0.129 174.648 174.900 -0.205 0.000 1.282 237 G CA -0.034 44.947 45.100 -0.198 0.000 0.817 237 G HN 1.019 nan 8.290 nan 0.000 0.605 238 L N 0.861 121.925 121.223 -0.264 0.000 2.313 238 L HA 0.171 4.510 4.340 -0.001 0.000 0.214 238 L C 2.487 179.264 176.870 -0.155 0.000 1.119 238 L CA 2.299 57.009 54.840 -0.217 0.000 0.809 238 L CB -0.304 41.589 42.059 -0.276 0.000 0.933 238 L HN 0.848 nan 8.230 nan 0.000 0.449 239 E N 0.676 120.777 120.200 -0.165 0.000 2.086 239 E HA -0.253 4.097 4.350 -0.001 0.000 0.205 239 E C -0.421 176.079 176.600 -0.166 0.000 1.027 239 E CA 2.450 58.746 56.400 -0.172 0.000 0.830 239 E CB -1.361 28.252 29.700 -0.145 0.000 0.751 239 E HN 0.355 nan 8.360 nan 0.000 0.456 240 P HA -0.099 nan 4.420 nan 0.000 0.218 240 P C 1.554 178.792 177.300 -0.102 0.000 1.148 240 P CA 0.951 63.985 63.100 -0.109 0.000 0.822 240 P CB -0.155 31.495 31.700 -0.083 0.000 0.784 241 L N -1.506 119.663 121.223 -0.090 0.000 2.465 241 L HA -0.066 4.273 4.340 -0.001 0.000 0.224 241 L C 1.951 178.773 176.870 -0.080 0.000 1.145 241 L CA 0.809 55.610 54.840 -0.066 0.000 0.834 241 L CB -0.549 41.489 42.059 -0.033 0.000 0.944 241 L HN 0.045 nan 8.230 nan 0.000 0.451 242 L N -1.298 119.853 121.223 -0.121 0.000 2.418 242 L HA -0.020 4.320 4.340 -0.001 0.000 0.218 242 L C 0.449 177.216 176.870 -0.172 0.000 1.125 242 L CA 0.172 54.933 54.840 -0.133 0.000 0.835 242 L CB -0.187 41.771 42.059 -0.168 0.000 0.953 242 L HN 0.244 nan 8.230 nan 0.000 0.454 243 D N 1.308 121.580 120.400 -0.214 0.000 2.737 243 D HA -0.154 4.485 4.640 -0.001 0.000 0.243 243 D C -0.265 175.688 176.300 -0.578 0.000 1.109 243 D CA 0.401 54.199 54.000 -0.336 0.000 0.702 243 D CB -0.811 39.859 40.800 -0.216 0.000 1.068 243 D HN 0.179 nan 8.370 nan 0.000 0.432 244 L N 2.603 123.564 121.223 -0.437 0.000 2.325 244 L HA 0.200 4.540 4.340 -0.001 0.000 0.284 244 L C 1.259 177.947 176.870 -0.303 0.000 1.089 244 L CA -0.096 54.532 54.840 -0.355 0.000 0.836 244 L CB 0.592 42.423 42.059 -0.379 0.000 1.184 244 L HN 0.092 nan 8.230 nan 0.000 0.444 245 H N 0.000 119.086 119.070 0.026 0.000 2.539 245 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 245 H CA 0.000 56.073 56.048 0.041 0.000 1.023 245 H CB 0.000 29.777 29.762 0.026 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496