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 2z1d_1_A DATA FIRST_RESID 7 DATA SEQUENCE AYRSREVAMK LVEKIREEAK TLDGEIRIMH VXGTHEDTVT RHGIRSLLPE DATA SEQUENCE NVKVVSGPGC PVCITPVEDI VAMQLIMRKA REEGEEIILT TFGDMYKIPT DATA SEQUENCE PMGSFADLKS EGFDVRIVYG IFDTYRIAKE NPDKTVVHFS PGFETTTAPA DATA SEQUENCE AGMLNVAAQE ELENFKIYSV HRLTPPAVEV LLKQGTVFQG LIAPGHVSTI DATA SEQUENCE IGVKGWEYLT EKYGIPQVVA GFEPNDVLMA ILMLIRMYKE GEARIINEYE DATA SEQUENCE RAVKYEGNVV AQKMIDKFFE VVDAKWRALG VFPKSGLELR KEWKDFEIRS DATA SEQUENCE FYKVEVPKNL PDLEKGCRCG AVLRGLALPT DCPLFGKTCT PRHPVGPCMV DATA SEQUENCE SYEGTCQIFY KYGVLF 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.581 177.584 -0.004 0.000 1.274 7 A CA 0.000 52.037 52.037 0.000 0.000 0.836 7 A CB 0.000 19.003 19.000 0.004 0.000 0.831 8 Y N 0.655 120.953 120.300 -0.003 0.000 2.224 8 Y HA 0.007 4.551 4.550 -0.009 0.000 0.289 8 Y C 2.312 178.206 175.900 -0.009 0.000 1.146 8 Y CA 3.183 61.279 58.100 -0.005 0.000 1.182 8 Y CB -0.747 37.711 38.460 -0.003 0.000 0.983 8 Y HN 0.556 nan 8.280 nan 0.000 0.524 9 R N 0.847 121.342 120.500 -0.009 0.000 2.073 9 R HA -0.113 4.221 4.340 -0.009 0.000 0.234 9 R C 2.381 178.670 176.300 -0.018 0.000 1.134 9 R CA 1.864 57.957 56.100 -0.011 0.000 0.952 9 R CB -1.061 29.234 30.300 -0.008 0.000 0.850 9 R HN 0.445 nan 8.270 nan 0.000 0.433 10 S N -0.171 115.517 115.700 -0.021 0.000 2.359 10 S HA -0.202 4.262 4.470 -0.009 0.000 0.224 10 S C 2.371 176.947 174.600 -0.040 0.000 1.035 10 S CA 1.979 60.159 58.200 -0.034 0.000 1.018 10 S CB -0.527 62.652 63.200 -0.036 0.000 0.876 10 S HN 0.648 nan 8.310 nan 0.000 0.448 11 R N 1.401 121.883 120.500 -0.030 0.000 2.096 11 R HA -0.011 4.323 4.340 -0.009 0.000 0.235 11 R C 1.965 178.249 176.300 -0.027 0.000 1.127 11 R CA 1.928 58.011 56.100 -0.029 0.000 0.968 11 R CB -1.398 28.892 30.300 -0.017 0.000 0.861 11 R HN 0.706 nan 8.270 nan 0.000 0.440 12 E N 0.206 120.393 120.200 -0.022 0.000 2.051 12 E HA -0.130 4.215 4.350 -0.009 0.000 0.192 12 E C 2.042 178.628 176.600 -0.025 0.000 0.991 12 E CA 1.574 57.962 56.400 -0.020 0.000 0.799 12 E CB -0.086 29.604 29.700 -0.016 0.000 0.748 12 E HN 0.350 nan 8.360 nan 0.000 0.449 13 V N 1.409 121.305 119.914 -0.029 0.000 2.295 13 V HA -0.269 3.845 4.120 -0.009 0.000 0.246 13 V C 2.527 178.596 176.094 -0.042 0.000 1.049 13 V CA 1.793 64.073 62.300 -0.034 0.000 1.024 13 V CB -0.892 30.909 31.823 -0.037 0.000 0.648 13 V HN 0.435 nan 8.190 nan 0.000 0.447 14 A N -0.151 122.639 122.820 -0.050 0.000 1.883 14 A HA -0.278 4.036 4.320 -0.009 0.000 0.217 14 A C 2.552 180.109 177.584 -0.045 0.000 1.186 14 A CA 3.698 55.699 52.037 -0.059 0.000 0.624 14 A CB -0.783 18.174 19.000 -0.071 0.000 0.822 14 A HN 0.610 nan 8.150 nan 0.000 0.444 15 M N -0.290 119.289 119.600 -0.035 0.000 2.117 15 M HA -0.118 4.356 4.480 -0.009 0.000 0.262 15 M C 2.197 178.481 176.300 -0.026 0.000 1.065 15 M CA 2.662 57.945 55.300 -0.028 0.000 1.114 15 M CB -1.531 31.056 32.600 -0.022 0.000 1.361 15 M HN 0.562 nan 8.290 nan 0.000 0.408 16 K N 0.124 120.508 120.400 -0.026 0.000 2.097 16 K HA 0.044 4.359 4.320 -0.009 0.000 0.205 16 K C 2.033 178.617 176.600 -0.026 0.000 1.050 16 K CA 1.453 57.726 56.287 -0.023 0.000 0.938 16 K CB -0.453 32.034 32.500 -0.022 0.000 0.718 16 K HN 0.669 nan 8.250 nan 0.000 0.442 17 L N 0.634 121.837 121.223 -0.033 0.000 2.093 17 L HA -0.155 4.179 4.340 -0.009 0.000 0.208 17 L C 2.331 179.180 176.870 -0.035 0.000 1.085 17 L CA 0.795 55.612 54.840 -0.037 0.000 0.755 17 L CB -0.420 41.610 42.059 -0.049 0.000 0.904 17 L HN -0.027 nan 8.230 nan 0.000 0.435 18 V N 0.299 120.192 119.914 -0.035 0.000 2.427 18 V HA -0.247 3.867 4.120 -0.009 0.000 0.248 18 V C 3.010 179.090 176.094 -0.024 0.000 1.051 18 V CA 2.132 64.413 62.300 -0.031 0.000 1.048 18 V CB -0.934 30.871 31.823 -0.030 0.000 0.666 18 V HN 0.612 nan 8.190 nan 0.000 0.456 19 E N 0.220 120.407 120.200 -0.021 0.000 2.077 19 E HA -0.266 4.078 4.350 -0.009 0.000 0.193 19 E C 2.140 178.731 176.600 -0.015 0.000 0.989 19 E CA 1.412 57.802 56.400 -0.016 0.000 0.800 19 E CB -0.429 29.262 29.700 -0.015 0.000 0.746 19 E HN 0.499 nan 8.360 nan 0.000 0.452 20 K N -0.204 120.186 120.400 -0.017 0.000 2.057 20 K HA 0.051 4.366 4.320 -0.009 0.000 0.207 20 K C 2.281 178.873 176.600 -0.013 0.000 1.049 20 K CA 1.121 57.400 56.287 -0.015 0.000 0.931 20 K CB -0.441 32.049 32.500 -0.017 0.000 0.714 20 K HN 0.504 nan 8.250 nan 0.000 0.440 21 I N 0.903 121.462 120.570 -0.018 0.000 2.127 21 I HA -0.313 3.852 4.170 -0.009 0.000 0.241 21 I C 2.549 178.659 176.117 -0.012 0.000 1.075 21 I CA 1.342 62.632 61.300 -0.017 0.000 1.334 21 I CB -0.224 37.760 38.000 -0.025 0.000 1.040 21 I HN 0.160 nan 8.210 nan 0.000 0.405 22 R N 0.562 121.054 120.500 -0.013 0.000 2.083 22 R HA -0.211 4.123 4.340 -0.009 0.000 0.237 22 R C 2.192 178.489 176.300 -0.005 0.000 1.137 22 R CA 1.697 57.792 56.100 -0.009 0.000 0.951 22 R CB -0.441 29.853 30.300 -0.010 0.000 0.851 22 R HN 0.488 nan 8.270 nan 0.000 0.434 23 E N 0.284 120.480 120.200 -0.005 0.000 2.077 23 E HA -0.174 4.170 4.350 -0.009 0.000 0.193 23 E C 2.035 178.635 176.600 0.001 0.000 0.989 23 E CA 0.965 57.363 56.400 -0.003 0.000 0.800 23 E CB 0.075 29.773 29.700 -0.005 0.000 0.746 23 E HN 0.323 nan 8.360 nan 0.000 0.452 24 E N 0.354 120.556 120.200 0.002 0.000 2.107 24 E HA -0.128 4.216 4.350 -0.009 0.000 0.191 24 E C 2.089 178.700 176.600 0.018 0.000 0.982 24 E CA 0.854 57.260 56.400 0.010 0.000 0.809 24 E CB -0.126 29.581 29.700 0.012 0.000 0.756 24 E HN 0.204 nan 8.360 nan 0.000 0.459 25 A N 2.012 124.839 122.820 0.012 0.000 2.019 25 A HA -0.176 4.138 4.320 -0.009 0.000 0.219 25 A C 1.988 179.581 177.584 0.015 0.000 1.164 25 A CA 1.095 53.140 52.037 0.014 0.000 0.644 25 A CB -0.230 18.771 19.000 0.002 0.000 0.805 25 A HN 0.002 nan 8.150 nan 0.000 0.449 26 K N 0.090 120.496 120.400 0.010 0.000 2.074 26 K HA -0.139 4.175 4.320 -0.009 0.000 0.209 26 K C 1.611 178.219 176.600 0.013 0.000 1.048 26 K CA 1.881 58.173 56.287 0.009 0.000 0.926 26 K CB -1.085 31.418 32.500 0.005 0.000 0.713 26 K HN 0.697 nan 8.250 nan 0.000 0.444 27 T N -0.946 113.618 114.554 0.017 0.000 3.273 27 T HA 0.292 4.637 4.350 -0.009 0.000 0.254 27 T C 0.693 175.413 174.700 0.034 0.000 1.002 27 T CA -0.313 61.799 62.100 0.019 0.000 0.913 27 T CB -0.362 68.513 68.868 0.012 0.000 1.056 27 T HN -0.088 nan 8.240 nan 0.000 0.576 28 L N 1.196 122.446 121.223 0.046 0.000 2.349 28 L HA 0.421 4.756 4.340 -0.009 0.000 0.275 28 L C 1.966 178.878 176.870 0.070 0.000 1.115 28 L CA 0.199 55.088 54.840 0.082 0.000 0.820 28 L CB 0.365 42.472 42.059 0.081 0.000 1.135 28 L HN 0.459 nan 8.230 nan 0.000 0.445 29 D N 3.030 123.486 120.400 0.094 0.000 2.108 29 D HA -0.004 4.630 4.640 -0.009 0.000 0.190 29 D C 0.992 177.326 176.300 0.057 0.000 0.995 29 D CA 1.738 55.778 54.000 0.067 0.000 0.834 29 D CB -0.181 40.665 40.800 0.077 0.000 0.967 29 D HN 0.793 nan 8.370 nan 0.000 0.446 30 G N -1.546 107.296 108.800 0.070 0.000 3.340 30 G HA2 0.442 4.397 3.960 -0.009 0.000 0.176 30 G HA3 0.442 4.397 3.960 -0.009 0.000 0.176 30 G C -0.814 174.095 174.900 0.014 0.000 1.103 30 G CA 0.414 45.535 45.100 0.036 0.000 0.779 30 G HN 0.518 nan 8.290 nan 0.000 0.673 31 E N -0.153 120.042 120.200 -0.009 0.000 2.197 31 E HA 0.487 4.831 4.350 -0.009 0.000 0.281 31 E C -1.005 175.540 176.600 -0.092 0.000 0.995 31 E CA -0.540 55.838 56.400 -0.037 0.000 0.808 31 E CB 1.395 31.079 29.700 -0.026 0.000 1.093 31 E HN 0.341 nan 8.360 nan 0.000 0.394 32 I N 4.391 124.883 120.570 -0.129 0.000 2.377 32 I HA 0.373 4.537 4.170 -0.009 0.000 0.293 32 I C -0.733 175.299 176.117 -0.140 0.000 0.987 32 I CA -0.806 60.354 61.300 -0.233 0.000 1.185 32 I CB 0.682 38.489 38.000 -0.322 0.000 1.341 32 I HN 0.583 nan 8.210 nan 0.000 0.455 33 R N 7.748 128.176 120.500 -0.121 0.000 2.387 33 R HA 0.610 4.944 4.340 -0.009 0.000 0.314 33 R C -1.195 175.108 176.300 0.005 0.000 0.958 33 R CA -0.648 55.433 56.100 -0.033 0.000 0.846 33 R CB 1.899 32.213 30.300 0.025 0.000 1.147 33 R HN 0.581 nan 8.270 nan 0.000 0.447 34 I N 3.951 124.513 120.570 -0.014 0.000 2.389 34 I HA 0.336 4.501 4.170 -0.009 0.000 0.288 34 I C -0.160 175.921 176.117 -0.061 0.000 0.999 34 I CA -0.550 60.741 61.300 -0.014 0.000 1.129 34 I CB 1.898 39.871 38.000 -0.044 0.000 1.288 34 I HN 0.450 nan 8.210 nan 0.000 0.444 35 M N 6.939 126.459 119.600 -0.132 0.000 2.537 35 M HA 0.470 4.945 4.480 -0.009 0.000 0.324 35 M C -1.123 175.050 176.300 -0.211 0.000 1.187 35 M CA -0.262 54.851 55.300 -0.313 0.000 0.993 35 M CB 1.455 33.606 32.600 -0.748 0.000 1.666 35 M HN 0.696 nan 8.290 nan 0.000 0.461 36 H N 1.830 120.803 119.070 -0.161 0.000 2.797 36 H HA 0.806 5.356 4.556 -0.010 0.000 0.372 36 H C -1.423 173.888 175.328 -0.029 0.000 1.168 36 H CA -0.866 55.135 56.048 -0.079 0.000 1.163 36 H CB 1.133 30.890 29.762 -0.009 0.000 1.778 36 H HN 0.529 nan 8.280 nan 0.000 0.551 40 T N 0.449 115.051 114.554 0.080 0.000 2.867 40 T HA 0.014 4.358 4.350 -0.009 0.000 0.268 40 T C 1.776 176.571 174.700 0.158 0.000 1.057 40 T CA 1.548 63.663 62.100 0.026 0.000 1.136 40 T CB -0.317 68.376 68.868 -0.292 0.000 0.874 40 T HN 0.502 nan 8.240 nan 0.000 0.466 41 H N 0.187 119.315 119.070 0.096 0.000 2.389 41 H HA -0.032 4.519 4.556 -0.009 0.000 0.299 41 H C 2.568 177.724 175.328 -0.287 0.000 1.081 41 H CA 1.063 57.032 56.048 -0.131 0.000 1.345 41 H CB 0.175 29.705 29.762 -0.387 0.000 1.393 41 H HN 0.204 nan 8.280 nan 0.000 0.520 42 E N 0.973 121.073 120.200 -0.167 0.000 2.077 42 E HA -0.180 4.164 4.350 -0.009 0.000 0.193 42 E C 1.923 178.601 176.600 0.131 0.000 0.989 42 E CA 1.333 57.764 56.400 0.053 0.000 0.800 42 E CB -0.288 29.592 29.700 0.300 0.000 0.746 42 E HN 0.404 nan 8.360 nan 0.000 0.452 43 D N -0.972 119.522 120.400 0.158 0.000 2.104 43 D HA -0.163 4.472 4.640 -0.009 0.000 0.194 43 D C 1.554 177.881 176.300 0.046 0.000 0.994 43 D CA 2.025 56.141 54.000 0.192 0.000 0.830 43 D CB 0.002 40.932 40.800 0.217 0.000 0.959 43 D HN 0.239 nan 8.370 nan 0.000 0.452 44 T N 0.403 115.013 114.554 0.093 0.000 2.684 44 T HA -0.128 4.216 4.350 -0.009 0.000 0.267 44 T C 2.154 176.896 174.700 0.070 0.000 1.036 44 T CA 1.224 63.402 62.100 0.131 0.000 1.148 44 T CB -0.382 68.595 68.868 0.182 0.000 0.863 44 T HN 0.008 nan 8.240 nan 0.000 0.436 45 V N 1.335 121.259 119.914 0.017 0.000 2.287 45 V HA -0.210 3.904 4.120 -0.009 0.000 0.248 45 V C 2.774 178.826 176.094 -0.070 0.000 1.053 45 V CA 2.197 64.491 62.300 -0.010 0.000 1.027 45 V CB -1.025 30.806 31.823 0.014 0.000 0.646 45 V HN 0.537 nan 8.190 nan 0.000 0.447 46 T N -0.814 113.672 114.554 -0.114 0.000 2.812 46 T HA -0.145 4.200 4.350 -0.009 0.000 0.264 46 T C 2.035 176.437 174.700 -0.497 0.000 1.042 46 T CA 1.398 63.345 62.100 -0.256 0.000 1.140 46 T CB -0.221 68.539 68.868 -0.181 0.000 0.870 46 T HN 0.384 nan 8.240 nan 0.000 0.445 47 R N 0.517 120.533 120.500 -0.808 0.000 2.091 47 R HA -0.130 4.205 4.340 -0.009 0.000 0.238 47 R C 1.601 177.423 176.300 -0.797 0.000 1.136 47 R CA 1.482 56.808 56.100 -1.290 0.000 0.959 47 R CB -0.178 29.370 30.300 -1.254 0.000 0.856 47 R HN 0.478 nan 8.270 nan 0.000 0.437 48 H N -1.176 117.717 119.070 -0.296 0.000 2.517 48 H HA 0.153 4.704 4.556 -0.009 0.000 0.282 48 H C 0.757 175.998 175.328 -0.146 0.000 1.023 48 H CA 0.638 56.578 56.048 -0.180 0.000 1.169 48 H CB 0.695 30.380 29.762 -0.129 0.000 1.454 48 H HN 0.563 nan 8.280 nan 0.000 0.556 49 G N 1.804 110.537 108.800 -0.112 0.000 2.321 49 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.287 49 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.287 49 G C 1.242 176.112 174.900 -0.050 0.000 1.018 49 G CA 0.618 45.663 45.100 -0.092 0.000 0.855 49 G HN 0.493 nan 8.290 nan 0.000 0.507 50 I N -0.851 119.699 120.570 -0.034 0.000 2.335 50 I HA -0.203 3.961 4.170 -0.009 0.000 0.251 50 I C 2.971 179.072 176.117 -0.026 0.000 1.129 50 I CA 1.628 62.912 61.300 -0.027 0.000 1.402 50 I CB -0.268 37.716 38.000 -0.026 0.000 1.069 50 I HN 0.298 nan 8.210 nan 0.000 0.424 51 R N 0.031 120.516 120.500 -0.025 0.000 2.096 51 R HA -0.102 4.232 4.340 -0.009 0.000 0.235 51 R C 2.393 178.685 176.300 -0.014 0.000 1.127 51 R CA 1.544 57.638 56.100 -0.010 0.000 0.968 51 R CB -0.272 30.034 30.300 0.009 0.000 0.861 51 R HN 0.276 nan 8.270 nan 0.000 0.440 52 S N 0.903 116.588 115.700 -0.025 0.000 2.436 52 S HA 0.023 4.488 4.470 -0.009 0.000 0.228 52 S C 1.854 176.443 174.600 -0.019 0.000 1.014 52 S CA 0.628 58.815 58.200 -0.021 0.000 0.950 52 S CB 0.041 63.224 63.200 -0.028 0.000 0.784 52 S HN 0.212 nan 8.310 nan 0.000 0.504 53 L N 0.967 122.177 121.223 -0.022 0.000 2.156 53 L HA 0.101 4.435 4.340 -0.009 0.000 0.208 53 L C 0.593 177.451 176.870 -0.020 0.000 1.095 53 L CA 0.408 55.235 54.840 -0.021 0.000 0.770 53 L CB -0.308 41.736 42.059 -0.024 0.000 0.914 53 L HN 0.216 nan 8.230 nan 0.000 0.439 54 L N 0.013 121.224 121.223 -0.020 0.000 2.473 54 L HA 0.103 4.437 4.340 -0.009 0.000 0.268 54 L C -1.925 174.936 176.870 -0.015 0.000 1.215 54 L CA -1.699 53.129 54.840 -0.020 0.000 0.823 54 L CB -0.262 41.785 42.059 -0.020 0.000 1.099 54 L HN -0.173 nan 8.230 nan 0.000 0.483 55 P HA 0.032 nan 4.420 nan 0.000 0.272 55 P C 0.149 177.443 177.300 -0.010 0.000 1.223 55 P CA -0.283 62.811 63.100 -0.011 0.000 0.784 55 P CB 0.666 32.361 31.700 -0.010 0.000 0.923 56 E N 1.953 122.149 120.200 -0.007 0.000 2.219 56 E HA -0.229 4.116 4.350 -0.009 0.000 0.198 56 E C 1.050 177.645 176.600 -0.007 0.000 0.998 56 E CA 1.465 57.862 56.400 -0.005 0.000 0.818 56 E CB -0.390 29.309 29.700 -0.002 0.000 0.741 56 E HN 0.404 nan 8.360 nan 0.000 0.477 57 N N -0.451 118.243 118.700 -0.009 0.000 2.276 57 N HA 0.007 4.741 4.740 -0.009 0.000 0.212 57 N C -0.857 174.638 175.510 -0.025 0.000 1.127 57 N CA 0.018 53.060 53.050 -0.013 0.000 0.834 57 N CB 0.550 39.033 38.487 -0.006 0.000 1.014 57 N HN -0.103 nan 8.380 nan 0.000 0.491 58 V N 0.816 120.715 119.914 -0.025 0.000 2.443 58 V HA 0.373 4.487 4.120 -0.009 0.000 0.293 58 V C -0.528 175.550 176.094 -0.027 0.000 1.021 58 V CA -0.831 61.449 62.300 -0.035 0.000 0.848 58 V CB 1.775 33.580 31.823 -0.031 0.000 0.998 58 V HN 0.050 nan 8.190 nan 0.000 0.424 59 K N 3.485 123.866 120.400 -0.031 0.000 2.316 59 K HA 0.718 5.033 4.320 -0.009 0.000 0.251 59 K C -1.074 175.515 176.600 -0.018 0.000 0.934 59 K CA -0.787 55.490 56.287 -0.018 0.000 0.802 59 K CB 2.936 35.428 32.500 -0.015 0.000 1.171 59 K HN 0.351 nan 8.250 nan 0.000 0.426 60 V N 2.576 122.490 119.914 0.000 0.000 2.357 60 V HA 0.247 4.361 4.120 -0.009 0.000 0.284 60 V C -0.234 175.865 176.094 0.007 0.000 1.018 60 V CA -0.926 61.382 62.300 0.012 0.000 0.841 60 V CB 1.663 33.514 31.823 0.047 0.000 0.991 60 V HN 0.409 nan 8.190 nan 0.000 0.437 61 V N 3.990 123.868 119.914 -0.059 0.000 2.439 61 V HA 0.368 4.483 4.120 -0.009 0.000 0.282 61 V C 0.527 176.446 176.094 -0.291 0.000 1.039 61 V CA -0.246 61.976 62.300 -0.131 0.000 0.913 61 V CB 1.916 33.641 31.823 -0.163 0.000 0.983 61 V HN 0.840 nan 8.190 nan 0.000 0.460 62 S N 3.950 119.489 115.700 -0.269 0.000 2.399 62 S HA 0.546 5.010 4.470 -0.009 0.000 0.301 62 S C 0.566 174.960 174.600 -0.344 0.000 1.093 62 S CA -0.141 57.782 58.200 -0.462 0.000 1.077 62 S CB 0.047 63.198 63.200 -0.082 0.000 0.980 62 S HN 1.010 nan 8.310 nan 0.000 0.494 63 G N 4.237 112.777 108.800 -0.433 0.000 2.516 63 G HA2 0.367 4.321 3.960 -0.009 0.000 0.276 63 G HA3 0.367 4.321 3.960 -0.009 0.000 0.276 63 G C -2.399 172.492 174.900 -0.016 0.000 1.390 63 G CA -1.104 43.870 45.100 -0.209 0.000 1.050 63 G HN 0.598 nan 8.290 nan 0.000 0.519 64 P HA 0.171 nan 4.420 nan 0.000 0.214 64 P C 0.358 177.914 177.300 0.426 0.000 1.826 64 P CA -0.033 63.235 63.100 0.280 0.000 0.977 64 P CB 0.255 32.197 31.700 0.403 0.000 1.930 65 G N 0.104 109.121 108.800 0.362 0.000 3.474 65 G HA2 0.107 4.061 3.960 -0.009 0.000 0.269 65 G HA3 0.107 4.061 3.960 -0.009 0.000 0.269 65 G C -0.186 174.993 174.900 0.466 0.000 1.339 65 G CA -0.182 45.218 45.100 0.500 0.000 1.258 65 G HN 0.527 nan 8.290 nan 0.000 0.560 66 C N 1.768 121.284 119.300 0.361 0.000 2.547 66 C HA 0.524 4.978 4.460 -0.009 0.000 0.327 66 C C -1.145 173.724 174.990 -0.202 0.000 1.076 66 C CA -1.927 57.132 59.018 0.068 0.000 1.390 66 C CB 1.699 29.481 27.740 0.070 0.000 1.918 66 C HN 0.291 nan 8.230 nan 0.000 0.438 67 P HA -0.099 nan 4.420 nan 0.000 0.220 67 P C 1.462 178.474 177.300 -0.480 0.000 1.148 67 P CA 1.405 63.906 63.100 -0.998 0.000 0.803 67 P CB 0.313 31.233 31.700 -1.299 0.000 0.782 68 V N 0.021 119.748 119.914 -0.311 0.000 2.407 68 V HA -0.180 3.934 4.120 -0.009 0.000 0.245 68 V C 2.947 178.958 176.094 -0.139 0.000 1.041 68 V CA 1.696 63.887 62.300 -0.182 0.000 1.040 68 V CB -1.466 30.266 31.823 -0.151 0.000 0.671 68 V HN 0.163 nan 8.190 nan 0.000 0.455 69 C N 1.013 120.244 119.300 -0.115 0.000 2.413 69 C HA -0.140 4.314 4.460 -0.009 0.000 0.276 69 C C 2.371 177.326 174.990 -0.059 0.000 1.248 69 C CA 1.323 60.304 59.018 -0.061 0.000 1.742 69 C CB -1.015 26.721 27.740 -0.006 0.000 2.017 69 C HN 0.762 nan 8.230 nan 0.000 0.481 70 I N -1.214 119.304 120.570 -0.087 0.000 3.735 70 I HA 0.138 4.302 4.170 -0.009 0.000 0.310 70 I C 0.510 176.509 176.117 -0.197 0.000 1.270 70 I CA 0.417 61.659 61.300 -0.096 0.000 1.207 70 I CB -1.452 36.525 38.000 -0.039 0.000 1.013 70 I HN -0.067 nan 8.210 nan 0.000 0.452 71 T N 6.052 120.496 114.554 -0.183 0.000 2.853 71 T HA 0.188 4.532 4.350 -0.009 0.000 0.298 71 T C -2.317 172.330 174.700 -0.088 0.000 0.978 71 T CA -0.548 61.459 62.100 -0.154 0.000 1.152 71 T CB 0.115 68.940 68.868 -0.071 0.000 0.914 71 T HN 0.208 nan 8.240 nan 0.000 0.539 72 P HA 0.075 nan 4.420 nan 0.000 0.268 72 P C 1.067 178.340 177.300 -0.044 0.000 1.205 72 P CA -0.188 62.888 63.100 -0.040 0.000 0.771 72 P CB 0.673 32.366 31.700 -0.011 0.000 0.858 73 V N 2.940 122.816 119.914 -0.064 0.000 2.332 73 V HA -0.261 3.853 4.120 -0.009 0.000 0.248 73 V C 2.233 178.269 176.094 -0.096 0.000 1.055 73 V CA 2.121 64.359 62.300 -0.103 0.000 1.038 73 V CB -1.252 30.517 31.823 -0.089 0.000 0.651 73 V HN 0.545 nan 8.190 nan 0.000 0.450 74 E N 0.069 120.245 120.200 -0.040 0.000 2.118 74 E HA -0.215 4.129 4.350 -0.009 0.000 0.195 74 E C 1.947 178.553 176.600 0.009 0.000 0.992 74 E CA 1.557 57.952 56.400 -0.010 0.000 0.804 74 E CB -0.277 29.441 29.700 0.030 0.000 0.741 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 D N 0.066 120.486 120.400 0.033 0.000 2.149 75 D HA -0.059 4.575 4.640 -0.009 0.000 0.201 75 D C 2.023 178.220 176.300 -0.171 0.000 0.972 75 D CA 0.739 54.770 54.000 0.051 0.000 0.835 75 D CB -0.022 40.872 40.800 0.157 0.000 0.966 75 D HN 0.215 nan 8.370 nan 0.000 0.476 76 I N 0.677 121.105 120.570 -0.237 0.000 2.252 76 I HA -0.207 3.958 4.170 -0.009 0.000 0.245 76 I C 2.509 178.315 176.117 -0.518 0.000 1.102 76 I CA 0.560 61.468 61.300 -0.653 0.000 1.385 76 I CB -0.119 37.449 38.000 -0.720 0.000 1.064 76 I HN -0.145 nan 8.210 nan 0.000 0.414 77 V N 1.051 120.774 119.914 -0.318 0.000 2.295 77 V HA -0.293 3.821 4.120 -0.009 0.000 0.246 77 V C 2.741 178.751 176.094 -0.139 0.000 1.049 77 V CA 2.001 64.166 62.300 -0.225 0.000 1.024 77 V CB -0.950 30.783 31.823 -0.150 0.000 0.648 77 V HN 0.493 nan 8.190 nan 0.000 0.447 78 A N -0.546 122.236 122.820 -0.063 0.000 1.908 78 A HA -0.311 4.003 4.320 -0.009 0.000 0.218 78 A C 2.166 179.786 177.584 0.059 0.000 1.181 78 A CA 2.555 54.627 52.037 0.058 0.000 0.627 78 A CB -0.579 18.556 19.000 0.225 0.000 0.818 78 A HN 0.484 nan 8.150 nan 0.000 0.445 79 M N -0.079 119.484 119.600 -0.062 0.000 2.117 79 M HA -0.191 4.283 4.480 -0.009 0.000 0.262 79 M C 2.117 178.376 176.300 -0.069 0.000 1.065 79 M CA 1.980 57.256 55.300 -0.040 0.000 1.114 79 M CB -0.675 31.783 32.600 -0.236 0.000 1.361 79 M HN 0.537 nan 8.290 nan 0.000 0.408 80 Q N -0.443 119.292 119.800 -0.108 0.000 2.084 80 Q HA -0.168 4.167 4.340 -0.009 0.000 0.202 80 Q C 2.130 178.001 176.000 -0.215 0.000 0.978 80 Q CA 1.793 57.487 55.803 -0.182 0.000 0.844 80 Q CB -0.402 28.207 28.738 -0.215 0.000 0.898 80 Q HN 0.522 nan 8.270 nan 0.000 0.426 81 L N 0.190 121.335 121.223 -0.130 0.000 2.141 81 L HA -0.172 4.163 4.340 -0.009 0.000 0.209 81 L C 2.249 179.064 176.870 -0.092 0.000 1.094 81 L CA 0.785 55.570 54.840 -0.093 0.000 0.763 81 L CB -0.297 41.742 42.059 -0.032 0.000 0.908 81 L HN 0.262 nan 8.230 nan 0.000 0.437 82 I N -0.926 119.598 120.570 -0.078 0.000 2.315 82 I HA -0.274 3.891 4.170 -0.009 0.000 0.248 82 I C 2.558 178.504 176.117 -0.285 0.000 1.117 82 I CA 0.903 62.115 61.300 -0.147 0.000 1.404 82 I CB -0.150 37.832 38.000 -0.029 0.000 1.071 82 I HN 0.272 nan 8.210 nan 0.000 0.419 83 M N 0.252 119.705 119.600 -0.244 0.000 2.117 83 M HA -0.190 4.285 4.480 -0.009 0.000 0.262 83 M C 2.398 178.616 176.300 -0.137 0.000 1.065 83 M CA 1.822 56.970 55.300 -0.252 0.000 1.114 83 M CB -1.168 31.168 32.600 -0.439 0.000 1.361 83 M HN 0.219 nan 8.290 nan 0.000 0.408 84 R N -0.132 120.250 120.500 -0.198 0.000 2.075 84 R HA -0.120 4.215 4.340 -0.009 0.000 0.232 84 R C 2.307 178.632 176.300 0.041 0.000 1.126 84 R CA 1.242 57.358 56.100 0.027 0.000 0.963 84 R CB -0.335 29.952 30.300 -0.021 0.000 0.858 84 R HN 0.339 nan 8.270 nan 0.000 0.435 85 K N 0.734 121.107 120.400 -0.045 0.000 2.097 85 K HA -0.089 4.225 4.320 -0.009 0.000 0.206 85 K C 2.027 178.609 176.600 -0.031 0.000 1.049 85 K CA 1.300 57.581 56.287 -0.010 0.000 0.933 85 K CB -0.033 32.479 32.500 0.021 0.000 0.717 85 K HN 0.159 nan 8.250 nan 0.000 0.442 86 A N 1.315 123.992 122.820 -0.239 0.000 1.930 86 A HA -0.158 4.156 4.320 -0.009 0.000 0.217 86 A C 2.088 179.679 177.584 0.012 0.000 1.175 86 A CA 1.468 53.385 52.037 -0.200 0.000 0.627 86 A CB -0.502 18.234 19.000 -0.440 0.000 0.815 86 A HN 0.401 nan 8.150 nan 0.000 0.443 87 R N 0.701 121.235 120.500 0.056 0.000 2.075 87 R HA -0.175 4.160 4.340 -0.009 0.000 0.232 87 R C 2.021 178.354 176.300 0.054 0.000 1.126 87 R CA 1.782 57.930 56.100 0.079 0.000 0.963 87 R CB -0.382 30.009 30.300 0.152 0.000 0.858 87 R HN 0.752 nan 8.270 nan 0.000 0.435 88 E N 0.016 120.256 120.200 0.067 0.000 2.409 88 E HA -0.174 4.170 4.350 -0.009 0.000 0.198 88 E C 0.731 177.367 176.600 0.059 0.000 1.024 88 E CA 1.096 57.530 56.400 0.055 0.000 0.861 88 E CB 0.059 29.796 29.700 0.060 0.000 0.788 88 E HN 0.531 nan 8.360 nan 0.000 0.521 89 E N -0.003 120.244 120.200 0.079 0.000 2.463 89 E HA 0.128 4.473 4.350 -0.009 0.000 0.193 89 E C 0.678 177.321 176.600 0.071 0.000 1.041 89 E CA 0.193 56.647 56.400 0.091 0.000 0.879 89 E CB 0.673 30.464 29.700 0.152 0.000 0.997 89 E HN 0.496 nan 8.360 nan 0.000 0.478 90 G N 2.282 111.112 108.800 0.051 0.000 2.159 90 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.256 90 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.256 90 G C 0.102 175.024 174.900 0.038 0.000 0.977 90 G CA 0.338 45.458 45.100 0.033 0.000 0.652 90 G HN 0.251 nan 8.290 nan 0.000 0.531 91 E N 1.494 121.730 120.200 0.059 0.000 2.167 91 E HA 0.489 4.834 4.350 -0.009 0.000 0.284 91 E C 0.345 176.968 176.600 0.038 0.000 1.016 91 E CA -0.470 55.968 56.400 0.063 0.000 0.817 91 E CB 0.229 30.003 29.700 0.123 0.000 1.080 91 E HN 0.493 nan 8.360 nan 0.000 0.397 92 E N 5.452 125.666 120.200 0.024 0.000 1.936 92 E HA 0.213 4.558 4.350 -0.009 0.000 0.267 92 E C -0.042 176.570 176.600 0.019 0.000 1.076 92 E CA -0.144 56.264 56.400 0.014 0.000 0.870 92 E CB 0.459 30.158 29.700 -0.002 0.000 1.093 92 E HN 0.481 nan 8.360 nan 0.000 0.411 93 I N 3.476 124.063 120.570 0.028 0.000 2.472 93 I HA 0.228 4.392 4.170 -0.009 0.000 0.290 93 I C 0.237 176.365 176.117 0.018 0.000 1.016 93 I CA -0.656 60.652 61.300 0.013 0.000 1.348 93 I CB 0.915 38.907 38.000 -0.014 0.000 1.417 93 I HN 0.382 nan 8.210 nan 0.000 0.521 94 I N 6.687 127.256 120.570 -0.002 0.000 2.355 94 I HA 0.216 4.380 4.170 -0.009 0.000 0.288 94 I C -0.616 175.481 176.117 -0.033 0.000 0.999 94 I CA -0.637 60.658 61.300 -0.009 0.000 1.163 94 I CB 1.606 39.600 38.000 -0.010 0.000 1.316 94 I HN 0.317 nan 8.210 nan 0.000 0.454 95 L N 7.920 129.108 121.223 -0.058 0.000 2.275 95 L HA 0.537 4.871 4.340 -0.009 0.000 0.288 95 L C 0.310 177.101 176.870 -0.133 0.000 1.046 95 L CA 0.290 55.054 54.840 -0.127 0.000 0.805 95 L CB 1.382 43.306 42.059 -0.225 0.000 1.193 95 L HN 0.681 nan 8.230 nan 0.000 0.426 96 T N 1.238 115.731 114.554 -0.103 0.000 2.925 96 T HA 0.779 5.123 4.350 -0.009 0.000 0.285 96 T C -0.115 174.520 174.700 -0.107 0.000 1.021 96 T CA -0.503 61.563 62.100 -0.057 0.000 1.042 96 T CB 1.649 70.538 68.868 0.036 0.000 1.037 96 T HN 0.807 nan 8.240 nan 0.000 0.481 97 T N 1.052 115.531 114.554 -0.125 0.000 2.885 97 T HA 0.528 4.873 4.350 -0.009 0.000 0.322 97 T C -1.253 173.394 174.700 -0.088 0.000 1.387 97 T CA -0.832 61.158 62.100 -0.183 0.000 1.041 97 T CB 0.675 69.447 68.868 -0.160 0.000 1.287 97 T HN 0.531 nan 8.240 nan 0.000 0.491 98 F N 1.447 121.490 119.950 0.155 0.000 2.490 98 F HA 0.394 4.916 4.527 -0.007 0.000 0.336 98 F C 2.003 177.866 175.800 0.105 0.000 1.178 98 F CA 0.360 58.440 58.000 0.133 0.000 1.301 98 F CB 0.616 39.681 39.000 0.109 0.000 1.175 98 F HN 0.779 nan 8.300 nan 0.000 0.593 99 G N 0.490 109.492 108.800 0.337 0.000 2.432 99 G HA2 -0.272 3.682 3.960 -0.009 0.000 0.219 99 G HA3 -0.272 3.682 3.960 -0.009 0.000 0.219 99 G C 1.217 176.218 174.900 0.168 0.000 1.135 99 G CA 1.039 46.294 45.100 0.259 0.000 0.767 99 G HN 0.747 nan 8.290 nan 0.000 0.550 100 D N 0.479 120.770 120.400 -0.182 0.000 2.137 100 D HA -0.043 4.591 4.640 -0.009 0.000 0.202 100 D C 2.212 178.445 176.300 -0.112 0.000 0.970 100 D CA 0.823 54.538 54.000 -0.475 0.000 0.837 100 D CB -0.748 39.308 40.800 -1.241 0.000 0.981 100 D HN 0.245 nan 8.370 nan 0.000 0.475 101 M N -0.062 119.560 119.600 0.036 0.000 2.202 101 M HA -0.139 4.335 4.480 -0.009 0.000 0.262 101 M C 1.950 178.396 176.300 0.244 0.000 1.063 101 M CA 1.058 56.449 55.300 0.152 0.000 1.097 101 M CB -0.898 31.888 32.600 0.311 0.000 1.382 101 M HN 0.117 nan 8.290 nan 0.000 0.413 102 Y N 0.677 121.064 120.300 0.145 0.000 2.241 102 Y HA -0.245 4.299 4.550 -0.010 0.000 0.286 102 Y C 1.182 177.128 175.900 0.076 0.000 1.166 102 Y CA 2.060 60.261 58.100 0.168 0.000 1.203 102 Y CB -0.235 38.283 38.460 0.097 0.000 0.977 102 Y HN 0.305 nan 8.280 nan 0.000 0.529 103 K N -0.107 120.287 120.400 -0.011 0.000 2.399 103 K HA 0.193 4.507 4.320 -0.009 0.000 0.204 103 K C -0.392 176.112 176.600 -0.160 0.000 1.023 103 K CA -0.202 55.995 56.287 -0.150 0.000 1.127 103 K CB 0.487 32.946 32.500 -0.068 0.000 0.856 103 K HN 0.050 nan 8.250 nan 0.000 0.514 104 I N 4.373 124.844 120.570 -0.165 0.000 2.668 104 I HA 0.017 4.181 4.170 -0.009 0.000 0.285 104 I C -1.922 174.049 176.117 -0.243 0.000 1.168 104 I CA -2.147 59.041 61.300 -0.187 0.000 1.424 104 I CB -0.061 37.827 38.000 -0.185 0.000 1.377 104 I HN 0.015 nan 8.210 nan 0.000 0.560 105 P HA 0.281 nan 4.420 nan 0.000 0.279 105 P C -0.561 176.617 177.300 -0.202 0.000 1.252 105 P CA -0.115 62.873 63.100 -0.188 0.000 0.811 105 P CB 1.537 33.160 31.700 -0.129 0.000 1.035 106 T N -3.166 111.266 114.554 -0.203 0.000 2.821 106 T HA 0.429 4.773 4.350 -0.009 0.000 0.306 106 T C -2.281 172.331 174.700 -0.147 0.000 1.313 106 T CA -1.647 60.340 62.100 -0.188 0.000 1.012 106 T CB 1.220 69.937 68.868 -0.252 0.000 1.298 106 T HN 0.142 nan 8.240 nan 0.000 0.502 107 P HA 0.077 nan 4.420 nan 0.000 0.228 107 P C 0.866 178.107 177.300 -0.098 0.000 1.151 107 P CA 0.834 63.879 63.100 -0.092 0.000 0.770 107 P CB -0.004 31.653 31.700 -0.072 0.000 0.786 108 M N -1.037 118.488 119.600 -0.126 0.000 2.484 108 M HA 0.337 4.811 4.480 -0.009 0.000 0.307 108 M C 0.435 176.644 176.300 -0.151 0.000 1.149 108 M CA 0.038 55.264 55.300 -0.125 0.000 0.972 108 M CB 0.886 33.412 32.600 -0.124 0.000 1.400 108 M HN -0.060 nan 8.290 nan 0.000 0.508 109 G N 1.000 109.699 108.800 -0.168 0.000 2.663 109 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.686 109 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.686 109 G C -0.467 174.267 174.900 -0.277 0.000 1.288 109 G CA -0.422 44.566 45.100 -0.187 0.000 0.836 109 G HN 0.432 nan 8.290 nan 0.000 0.584 110 S N -0.812 114.717 115.700 -0.285 0.000 2.738 110 S HA 0.749 5.214 4.470 -0.009 0.000 0.284 110 S C 1.207 175.588 174.600 -0.364 0.000 1.146 110 S CA 0.008 57.971 58.200 -0.395 0.000 0.997 110 S CB 1.334 64.332 63.200 -0.336 0.000 1.081 110 S HN 0.740 nan 8.310 nan 0.000 0.553 111 F N 0.264 120.008 119.950 -0.344 0.000 2.234 111 F HA 0.000 4.522 4.527 -0.008 0.000 0.299 111 F C 2.840 178.404 175.800 -0.392 0.000 1.087 111 F CA 0.798 58.612 58.000 -0.310 0.000 1.340 111 F CB -0.436 38.441 39.000 -0.205 0.000 1.031 111 F HN 0.740 nan 8.300 nan 0.000 0.500 112 A N 0.046 122.507 122.820 -0.598 0.000 1.933 112 A HA -0.195 4.119 4.320 -0.009 0.000 0.218 112 A C 1.861 179.295 177.584 -0.250 0.000 1.175 112 A CA 1.948 53.509 52.037 -0.793 0.000 0.628 112 A CB -0.668 17.762 19.000 -0.949 0.000 0.814 112 A HN 0.242 nan 8.150 nan 0.000 0.444 113 D N -0.149 120.129 120.400 -0.204 0.000 2.144 113 D HA -0.122 4.512 4.640 -0.009 0.000 0.199 113 D C 1.890 178.168 176.300 -0.036 0.000 0.984 113 D CA 0.702 54.639 54.000 -0.106 0.000 0.834 113 D CB -0.306 40.421 40.800 -0.121 0.000 0.955 113 D HN 0.312 nan 8.370 nan 0.000 0.465 114 L N 1.157 122.357 121.223 -0.039 0.000 2.046 114 L HA -0.144 4.190 4.340 -0.009 0.000 0.208 114 L C 2.193 179.166 176.870 0.171 0.000 1.077 114 L CA 1.410 56.261 54.840 0.018 0.000 0.747 114 L CB -0.359 41.658 42.059 -0.070 0.000 0.896 114 L HN -0.038 nan 8.230 nan 0.000 0.432 115 K N 0.133 120.617 120.400 0.141 0.000 2.057 115 K HA -0.174 4.141 4.320 -0.009 0.000 0.207 115 K C 2.091 178.779 176.600 0.147 0.000 1.049 115 K CA 1.706 58.109 56.287 0.194 0.000 0.931 115 K CB -0.056 32.598 32.500 0.257 0.000 0.714 115 K HN 0.503 nan 8.250 nan 0.000 0.440 116 S N 0.208 115.965 115.700 0.096 0.000 2.500 116 S HA -0.081 4.384 4.470 -0.009 0.000 0.239 116 S C 1.304 175.943 174.600 0.066 0.000 0.989 116 S CA 0.870 59.109 58.200 0.065 0.000 0.951 116 S CB -0.115 63.104 63.200 0.031 0.000 0.759 116 S HN 0.344 nan 8.310 nan 0.000 0.523 117 E N 0.503 120.775 120.200 0.119 0.000 2.489 117 E HA 0.248 4.592 4.350 -0.009 0.000 0.193 117 E C 1.202 177.812 176.600 0.017 0.000 1.057 117 E CA 0.240 56.708 56.400 0.114 0.000 0.866 117 E CB -0.084 29.767 29.700 0.252 0.000 0.916 117 E HN 0.753 nan 8.360 nan 0.000 0.500 118 G N 0.842 109.655 108.800 0.022 0.000 2.179 118 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.220 118 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.220 118 G C -0.026 174.787 174.900 -0.144 0.000 0.990 118 G CA -0.528 44.519 45.100 -0.088 0.000 0.646 118 G HN 0.152 nan 8.290 nan 0.000 0.517 119 F N 1.299 121.248 119.950 -0.002 0.000 2.418 119 F HA 0.448 4.973 4.527 -0.003 0.000 0.341 119 F C 0.882 176.679 175.800 -0.005 0.000 1.120 119 F CA -0.287 57.706 58.000 -0.010 0.000 1.232 119 F CB 0.766 39.757 39.000 -0.015 0.000 1.175 119 F HN -0.052 nan 8.300 nan 0.000 0.569 120 D N 2.755 123.250 120.400 0.158 0.000 2.470 120 D HA 0.199 4.833 4.640 -0.009 0.000 0.226 120 D C -0.995 175.343 176.300 0.064 0.000 1.196 120 D CA 0.191 54.237 54.000 0.077 0.000 0.979 120 D CB 0.133 40.954 40.800 0.034 0.000 1.059 120 D HN 0.091 nan 8.370 nan 0.000 0.515 121 V N 4.958 124.916 119.914 0.075 0.000 2.417 121 V HA 0.484 4.598 4.120 -0.009 0.000 0.291 121 V C 0.362 176.445 176.094 -0.018 0.000 1.024 121 V CA -0.785 61.536 62.300 0.036 0.000 0.861 121 V CB 1.717 33.625 31.823 0.143 0.000 0.985 121 V HN 0.280 nan 8.190 nan 0.000 0.436 122 R N 4.363 124.812 120.500 -0.085 0.000 2.534 122 R HA 0.641 4.975 4.340 -0.009 0.000 0.301 122 R C -1.003 175.188 176.300 -0.181 0.000 0.961 122 R CA -0.754 55.267 56.100 -0.132 0.000 0.871 122 R CB 2.493 32.747 30.300 -0.077 0.000 1.170 122 R HN 0.583 nan 8.270 nan 0.000 0.446 123 I N 3.680 124.097 120.570 -0.255 0.000 2.529 123 I HA 0.169 4.334 4.170 -0.009 0.000 0.284 123 I C 0.353 176.423 176.117 -0.077 0.000 1.082 123 I CA -0.402 60.777 61.300 -0.202 0.000 1.406 123 I CB 1.103 38.949 38.000 -0.257 0.000 1.405 123 I HN 0.349 nan 8.210 nan 0.000 0.548 124 V N 2.607 122.508 119.914 -0.023 0.000 3.040 124 V HA 0.498 4.612 4.120 -0.009 0.000 0.312 124 V C 0.539 176.705 176.094 0.119 0.000 1.115 124 V CA -0.580 61.726 62.300 0.010 0.000 0.998 124 V CB 0.878 32.670 31.823 -0.051 0.000 1.042 124 V HN 0.756 nan 8.190 nan 0.000 0.433 125 Y N 0.132 120.511 120.300 0.132 0.000 2.365 125 Y HA 0.671 5.216 4.550 -0.009 0.000 0.293 125 Y C 1.212 177.302 175.900 0.318 0.000 1.119 125 Y CA 0.636 58.860 58.100 0.208 0.000 1.203 125 Y CB -0.102 38.427 38.460 0.115 0.000 1.026 125 Y HN 1.426 nan 8.280 nan 0.000 0.549 126 G N -2.023 106.896 108.800 0.198 0.000 2.608 126 G HA2 0.403 4.357 3.960 -0.009 0.000 0.291 126 G HA3 0.403 4.357 3.960 -0.009 0.000 0.291 126 G C 0.250 175.121 174.900 -0.048 0.000 1.425 126 G CA -0.071 45.153 45.100 0.207 0.000 0.787 126 G HN 0.488 nan 8.290 nan 0.000 0.484 127 I N -0.143 120.360 120.570 -0.112 0.000 2.916 127 I HA 0.061 4.226 4.170 -0.009 0.000 0.267 127 I C 1.858 177.981 176.117 0.011 0.000 1.263 127 I CA 0.644 61.807 61.300 -0.227 0.000 1.471 127 I CB -0.093 37.822 38.000 -0.142 0.000 1.089 127 I HN 0.478 nan 8.210 nan 0.000 0.468 128 F N 1.224 121.158 119.950 -0.027 0.000 2.325 128 F HA -0.210 4.312 4.527 -0.009 0.000 0.299 128 F C 2.077 177.917 175.800 0.066 0.000 1.090 128 F CA 1.466 59.473 58.000 0.011 0.000 1.392 128 F CB -0.083 38.908 39.000 -0.016 0.000 1.053 128 F HN 0.175 nan 8.300 nan 0.000 0.521 129 D N -0.587 119.932 120.400 0.199 0.000 2.144 129 D HA -0.141 4.493 4.640 -0.009 0.000 0.200 129 D C 2.149 178.474 176.300 0.042 0.000 0.978 129 D CA 1.829 55.902 54.000 0.121 0.000 0.833 129 D CB -0.407 40.435 40.800 0.069 0.000 0.961 129 D HN 0.274 nan 8.370 nan 0.000 0.470 130 T N 0.513 115.082 114.554 0.025 0.000 2.684 130 T HA -0.217 4.128 4.350 -0.009 0.000 0.267 130 T C 1.840 176.653 174.700 0.189 0.000 1.036 130 T CA 1.044 63.202 62.100 0.098 0.000 1.148 130 T CB -0.600 68.336 68.868 0.113 0.000 0.863 130 T HN 0.229 nan 8.240 nan 0.000 0.436 131 Y N 2.274 122.544 120.300 -0.051 0.000 2.128 131 Y HA -0.168 4.379 4.550 -0.006 0.000 0.284 131 Y C 2.696 178.399 175.900 -0.328 0.000 1.154 131 Y CA 1.601 59.428 58.100 -0.455 0.000 1.149 131 Y CB -0.287 37.625 38.460 -0.912 0.000 0.976 131 Y HN -0.031 nan 8.280 nan 0.000 0.505 132 R N 0.399 120.704 120.500 -0.326 0.000 2.083 132 R HA -0.173 4.161 4.340 -0.009 0.000 0.237 132 R C 2.237 178.415 176.300 -0.204 0.000 1.137 132 R CA 2.224 58.162 56.100 -0.270 0.000 0.951 132 R CB -0.522 29.772 30.300 -0.010 0.000 0.851 132 R HN 0.534 nan 8.270 nan 0.000 0.434 133 I N 0.706 121.213 120.570 -0.104 0.000 2.286 133 I HA -0.230 3.934 4.170 -0.009 0.000 0.248 133 I C 2.579 178.652 176.117 -0.073 0.000 1.115 133 I CA 1.163 62.426 61.300 -0.062 0.000 1.392 133 I CB -0.362 37.627 38.000 -0.019 0.000 1.065 133 I HN 0.296 nan 8.210 nan 0.000 0.418 134 A N 0.823 123.599 122.820 -0.073 0.000 1.877 134 A HA -0.196 4.118 4.320 -0.009 0.000 0.216 134 A C 2.290 179.788 177.584 -0.144 0.000 1.186 134 A CA 1.479 53.489 52.037 -0.044 0.000 0.620 134 A CB -0.348 18.698 19.000 0.076 0.000 0.822 134 A HN 0.203 nan 8.150 nan 0.000 0.443 135 K N 0.122 120.343 120.400 -0.299 0.000 2.147 135 K HA -0.125 4.189 4.320 -0.009 0.000 0.205 135 K C 1.630 178.133 176.600 -0.161 0.000 1.049 135 K CA 1.467 57.583 56.287 -0.286 0.000 0.936 135 K CB -0.332 31.901 32.500 -0.444 0.000 0.722 135 K HN 0.718 nan 8.250 nan 0.000 0.446 136 E N 0.457 120.578 120.200 -0.132 0.000 2.274 136 E HA -0.080 4.265 4.350 -0.009 0.000 0.194 136 E C -0.153 176.413 176.600 -0.057 0.000 0.996 136 E CA 0.561 56.913 56.400 -0.079 0.000 0.840 136 E CB -0.007 29.656 29.700 -0.062 0.000 0.772 136 E HN 0.311 nan 8.360 nan 0.000 0.491 137 N N 0.759 119.425 118.700 -0.056 0.000 2.765 137 N HA 0.069 4.804 4.740 -0.009 0.000 0.277 137 N C -2.193 173.298 175.510 -0.032 0.000 1.750 137 N CA -0.944 52.084 53.050 -0.036 0.000 0.827 137 N CB 1.277 39.748 38.487 -0.026 0.000 1.200 137 N HN -0.028 nan 8.380 nan 0.000 0.494 138 P HA -0.170 nan 4.420 nan 0.000 0.221 138 P C 0.177 177.467 177.300 -0.016 0.000 1.145 138 P CA 1.318 64.402 63.100 -0.028 0.000 0.795 138 P CB 0.325 32.007 31.700 -0.030 0.000 0.775 139 D N -0.946 119.445 120.400 -0.015 0.000 2.340 139 D HA 0.014 4.648 4.640 -0.009 0.000 0.220 139 D C 0.378 176.674 176.300 -0.007 0.000 1.039 139 D CA 0.296 54.291 54.000 -0.009 0.000 0.866 139 D CB 0.075 40.870 40.800 -0.008 0.000 0.913 139 D HN 0.213 nan 8.370 nan 0.000 0.523 140 K N -0.043 120.351 120.400 -0.009 0.000 2.328 140 K HA 0.408 4.723 4.320 -0.009 0.000 0.246 140 K C -0.639 175.956 176.600 -0.007 0.000 0.955 140 K CA -0.682 55.602 56.287 -0.005 0.000 0.817 140 K CB 2.097 34.594 32.500 -0.006 0.000 1.208 140 K HN -0.225 nan 8.250 nan 0.000 0.432 141 T N 1.572 116.121 114.554 -0.008 0.000 2.832 141 T HA 0.230 4.574 4.350 -0.009 0.000 0.296 141 T C -0.367 174.325 174.700 -0.012 0.000 0.968 141 T CA -0.465 61.622 62.100 -0.021 0.000 1.107 141 T CB 0.570 69.425 68.868 -0.023 0.000 0.916 141 T HN 0.150 nan 8.240 nan 0.000 0.517 142 V N 4.609 124.519 119.914 -0.007 0.000 2.409 142 V HA 0.495 4.609 4.120 -0.009 0.000 0.291 142 V C -0.249 175.817 176.094 -0.047 0.000 1.020 142 V CA -0.741 61.556 62.300 -0.004 0.000 0.848 142 V CB 1.715 33.561 31.823 0.040 0.000 0.990 142 V HN 0.675 nan 8.190 nan 0.000 0.430 143 V N 3.809 123.693 119.914 -0.050 0.000 2.540 143 V HA 0.419 4.533 4.120 -0.009 0.000 0.302 143 V C -0.742 175.328 176.094 -0.039 0.000 1.035 143 V CA -0.762 61.501 62.300 -0.062 0.000 0.873 143 V CB 1.846 33.662 31.823 -0.011 0.000 0.992 143 V HN 0.954 nan 8.190 nan 0.000 0.428 144 H N 4.281 123.249 119.070 -0.169 0.000 2.556 144 H HA 0.439 4.988 4.556 -0.010 0.000 0.310 144 H C -0.878 174.398 175.328 -0.086 0.000 1.057 144 H CA -0.912 55.038 56.048 -0.164 0.000 1.264 144 H CB 0.851 30.492 29.762 -0.201 0.000 1.404 144 H HN 0.511 nan 8.280 nan 0.000 0.462 145 F N 4.405 123.973 119.950 -0.637 0.000 2.533 145 F HA 0.191 4.712 4.527 -0.010 0.000 0.378 145 F C 0.111 175.423 175.800 -0.814 0.000 1.070 145 F CA 0.286 57.966 58.000 -0.533 0.000 1.172 145 F CB 0.423 39.121 39.000 -0.503 0.000 1.085 145 F HN 0.458 nan 8.300 nan 0.000 0.552 146 S N 8.828 124.007 115.700 -0.870 0.000 2.516 146 S HA 0.457 4.922 4.470 -0.009 0.000 0.268 146 S C -2.554 171.583 174.600 -0.772 0.000 1.251 146 S CA -1.514 56.295 58.200 -0.652 0.000 1.153 146 S CB 0.210 63.333 63.200 -0.128 0.000 1.009 146 S HN 0.503 nan 8.310 nan 0.000 0.479 147 P HA 0.771 nan 4.420 nan 0.000 0.301 147 P C -0.134 177.004 177.300 -0.269 0.000 1.309 147 P CA -0.262 62.570 63.100 -0.448 0.000 0.782 147 P CB 1.097 32.649 31.700 -0.247 0.000 1.282 148 G N -1.540 107.096 108.800 -0.272 0.000 2.535 148 G HA2 0.089 4.043 3.960 -0.009 0.000 0.662 148 G HA3 0.089 4.043 3.960 -0.009 0.000 0.662 148 G C -1.059 173.844 174.900 0.004 0.000 1.417 148 G CA -0.898 44.125 45.100 -0.128 0.000 0.866 148 G HN 0.277 nan 8.290 nan 0.000 0.647 149 F N 0.106 120.078 119.950 0.038 0.000 2.251 149 F HA 0.394 4.916 4.527 -0.009 0.000 0.302 149 F C 2.107 177.935 175.800 0.047 0.000 1.143 149 F CA -0.357 57.675 58.000 0.054 0.000 1.104 149 F CB 0.494 39.553 39.000 0.098 0.000 1.516 149 F HN 0.630 nan 8.300 nan 0.000 0.511 150 E N -0.030 120.332 120.200 0.271 0.000 2.147 150 E HA -0.191 4.154 4.350 -0.009 0.000 0.199 150 E C 1.841 178.504 176.600 0.105 0.000 1.005 150 E CA 2.263 58.735 56.400 0.120 0.000 0.810 150 E CB -0.662 29.094 29.700 0.093 0.000 0.736 150 E HN 0.541 nan 8.360 nan 0.000 0.460 151 T N -0.290 114.361 114.554 0.161 0.000 2.759 151 T HA -0.134 4.211 4.350 -0.009 0.000 0.269 151 T C 1.811 176.545 174.700 0.057 0.000 1.042 151 T CA 1.751 63.919 62.100 0.113 0.000 1.140 151 T CB -0.330 68.613 68.868 0.125 0.000 0.864 151 T HN 0.215 nan 8.240 nan 0.000 0.455 152 T N 1.146 115.741 114.554 0.069 0.000 3.044 152 T HA 0.018 4.363 4.350 -0.009 0.000 0.255 152 T C 2.243 176.983 174.700 0.067 0.000 1.073 152 T CA 0.754 62.902 62.100 0.080 0.000 1.125 152 T CB -0.218 68.701 68.868 0.085 0.000 0.908 152 T HN 0.353 nan 8.240 nan 0.000 0.480 153 T N 2.165 116.693 114.554 -0.043 0.000 2.821 153 T HA 0.023 4.367 4.350 -0.009 0.000 0.267 153 T C 2.444 177.012 174.700 -0.220 0.000 1.046 153 T CA 1.033 62.898 62.100 -0.392 0.000 1.139 153 T CB -0.457 68.110 68.868 -0.501 0.000 0.871 153 T HN 0.401 nan 8.240 nan 0.000 0.454 154 A N 2.642 125.413 122.820 -0.081 0.000 1.873 154 A HA -0.098 4.217 4.320 -0.009 0.000 0.218 154 A C 0.449 178.025 177.584 -0.012 0.000 1.193 154 A CA 1.615 53.638 52.037 -0.024 0.000 0.629 154 A CB -1.637 17.369 19.000 0.010 0.000 0.826 154 A HN 0.425 nan 8.150 nan 0.000 0.447 155 P HA -0.079 nan 4.420 nan 0.000 0.219 155 P C 1.548 178.850 177.300 0.004 0.000 1.150 155 P CA 1.740 64.849 63.100 0.016 0.000 0.814 155 P CB -0.158 31.571 31.700 0.049 0.000 0.787 156 A N 1.012 123.839 122.820 0.011 0.000 1.877 156 A HA -0.072 4.242 4.320 -0.009 0.000 0.216 156 A C 2.530 180.083 177.584 -0.051 0.000 1.186 156 A CA 2.249 54.303 52.037 0.029 0.000 0.620 156 A CB -1.582 17.453 19.000 0.059 0.000 0.822 156 A HN 0.218 nan 8.150 nan 0.000 0.443 157 A N -0.515 122.300 122.820 -0.009 0.000 1.940 157 A HA 0.089 4.404 4.320 -0.009 0.000 0.219 157 A C 2.401 179.845 177.584 -0.232 0.000 1.176 157 A CA 2.002 53.998 52.037 -0.067 0.000 0.631 157 A CB -1.381 17.714 19.000 0.158 0.000 0.814 157 A HN 0.755 nan 8.150 nan 0.000 0.446 158 G N -1.075 107.651 108.800 -0.122 0.000 2.418 158 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.217 158 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.217 158 G C 1.487 176.246 174.900 -0.235 0.000 1.158 158 G CA 1.475 46.498 45.100 -0.128 0.000 0.771 158 G HN 0.412 nan 8.290 nan 0.000 0.545 159 M N 0.166 119.615 119.600 -0.253 0.000 2.200 159 M HA 0.258 4.733 4.480 -0.009 0.000 0.265 159 M C 2.326 178.332 176.300 -0.490 0.000 1.066 159 M CA 0.909 55.985 55.300 -0.374 0.000 1.127 159 M CB -0.377 32.085 32.600 -0.231 0.000 1.379 159 M HN 0.161 nan 8.290 nan 0.000 0.420 160 L N -0.555 120.318 121.223 -0.583 0.000 2.083 160 L HA -0.217 4.117 4.340 -0.009 0.000 0.209 160 L C 2.142 178.409 176.870 -1.004 0.000 1.083 160 L CA 1.324 55.545 54.840 -1.031 0.000 0.752 160 L CB -0.806 40.265 42.059 -1.646 0.000 0.899 160 L HN 0.358 nan 8.230 nan 0.000 0.433 161 N N -0.406 117.831 118.700 -0.773 0.000 2.188 161 N HA -0.146 4.588 4.740 -0.009 0.000 0.184 161 N C 1.667 177.085 175.510 -0.153 0.000 1.018 161 N CA 0.976 53.895 53.050 -0.218 0.000 0.858 161 N CB 0.045 38.531 38.487 -0.002 0.000 0.989 161 N HN 0.017 nan 8.380 nan 0.000 0.426 162 V N 0.341 120.093 119.914 -0.270 0.000 2.379 162 V HA -0.097 4.017 4.120 -0.009 0.000 0.245 162 V C 2.279 178.264 176.094 -0.182 0.000 1.044 162 V CA 1.712 63.861 62.300 -0.251 0.000 1.036 162 V CB -0.996 30.551 31.823 -0.460 0.000 0.664 162 V HN 0.418 nan 8.190 nan 0.000 0.453 163 A N 0.006 122.673 122.820 -0.255 0.000 1.933 163 A HA -0.077 4.237 4.320 -0.009 0.000 0.218 163 A C 2.401 180.126 177.584 0.235 0.000 1.175 163 A CA 1.929 53.942 52.037 -0.039 0.000 0.628 163 A CB -0.661 18.281 19.000 -0.096 0.000 0.814 163 A HN 0.550 nan 8.150 nan 0.000 0.444 164 A N -0.603 122.367 122.820 0.249 0.000 1.902 164 A HA -0.201 4.113 4.320 -0.009 0.000 0.217 164 A C 2.113 179.872 177.584 0.293 0.000 1.181 164 A CA 1.608 53.915 52.037 0.450 0.000 0.623 164 A CB -0.543 18.703 19.000 0.410 0.000 0.818 164 A HN 0.646 nan 8.150 nan 0.000 0.443 165 Q N -0.750 119.153 119.800 0.171 0.000 2.119 165 Q HA -0.165 4.170 4.340 -0.009 0.000 0.201 165 Q C 1.761 177.830 176.000 0.114 0.000 0.972 165 Q CA 1.552 57.432 55.803 0.128 0.000 0.847 165 Q CB -0.118 28.663 28.738 0.072 0.000 0.903 165 Q HN 0.754 nan 8.270 nan 0.000 0.433 166 E N 0.345 120.611 120.200 0.110 0.000 2.435 166 E HA -0.072 4.272 4.350 -0.009 0.000 0.195 166 E C -0.480 176.188 176.600 0.113 0.000 1.029 166 E CA 0.017 56.475 56.400 0.098 0.000 0.865 166 E CB 0.365 30.122 29.700 0.095 0.000 0.833 166 E HN 0.230 nan 8.360 nan 0.000 0.510 167 E N 0.317 120.615 120.200 0.162 0.000 2.513 167 E HA -0.224 4.120 4.350 -0.009 0.000 0.257 167 E C -0.532 176.151 176.600 0.140 0.000 1.098 167 E CA -0.009 56.486 56.400 0.157 0.000 0.752 167 E CB -1.617 28.146 29.700 0.105 0.000 1.324 167 E HN 0.348 nan 8.360 nan 0.000 0.403 168 L N 1.480 122.814 121.223 0.185 0.000 2.477 168 L HA -0.005 4.330 4.340 -0.009 0.000 0.272 168 L C 1.834 178.823 176.870 0.200 0.000 1.157 168 L CA 0.808 55.745 54.840 0.162 0.000 0.889 168 L CB 0.289 42.445 42.059 0.162 0.000 1.158 168 L HN 0.285 nan 8.230 nan 0.000 0.473 169 E N 1.943 122.210 120.200 0.111 0.000 2.481 169 E HA -0.034 4.310 4.350 -0.009 0.000 0.198 169 E C 0.364 176.985 176.600 0.034 0.000 1.027 169 E CA -0.071 56.366 56.400 0.061 0.000 0.900 169 E CB 0.193 29.906 29.700 0.022 0.000 0.993 169 E HN 0.678 nan 8.360 nan 0.000 0.482 170 N N 0.972 119.719 118.700 0.078 0.000 2.234 170 N HA 0.016 4.750 4.740 -0.009 0.000 0.227 170 N C -0.896 174.691 175.510 0.128 0.000 1.151 170 N CA -0.519 52.554 53.050 0.038 0.000 0.865 170 N CB -0.141 38.357 38.487 0.018 0.000 1.066 170 N HN 0.080 nan 8.380 nan 0.000 0.515 171 F N 2.227 122.213 119.950 0.060 0.000 2.347 171 F HA 0.510 5.030 4.527 -0.012 0.000 0.366 171 F C -0.685 175.237 175.800 0.202 0.000 1.107 171 F CA -0.658 57.405 58.000 0.104 0.000 1.058 171 F CB 0.753 39.829 39.000 0.128 0.000 1.236 171 F HN -0.233 nan 8.300 nan 0.000 0.456 172 K N 7.038 127.235 120.400 -0.339 0.000 2.433 172 K HA 0.668 4.983 4.320 -0.009 0.000 0.252 172 K C -0.978 175.434 176.600 -0.314 0.000 1.015 172 K CA -0.795 55.370 56.287 -0.204 0.000 0.860 172 K CB 2.589 35.066 32.500 -0.039 0.000 1.359 172 K HN 0.747 nan 8.250 nan 0.000 0.452 173 I N -2.728 117.776 120.570 -0.111 0.000 2.969 173 I HA 0.450 4.614 4.170 -0.009 0.000 0.307 173 I C -1.263 174.902 176.117 0.080 0.000 1.149 173 I CA -1.198 60.081 61.300 -0.036 0.000 1.008 173 I CB 2.287 40.291 38.000 0.007 0.000 1.232 173 I HN 0.526 nan 8.210 nan 0.000 0.435 174 Y N 3.340 123.610 120.300 -0.049 0.000 2.491 174 Y HA 0.448 4.992 4.550 -0.010 0.000 0.334 174 Y C 0.358 176.156 175.900 -0.169 0.000 0.969 174 Y CA -0.408 57.675 58.100 -0.028 0.000 1.241 174 Y CB 1.166 39.680 38.460 0.090 0.000 1.105 174 Y HN 0.774 nan 8.280 nan 0.000 0.503 175 S N 5.171 120.921 115.700 0.083 0.000 2.455 175 S HA 0.258 4.722 4.470 -0.009 0.000 0.278 175 S C 0.095 174.710 174.600 0.024 0.000 1.216 175 S CA -0.313 57.955 58.200 0.114 0.000 1.055 175 S CB -0.088 63.319 63.200 0.344 0.000 0.939 175 S HN 0.774 nan 8.310 nan 0.000 0.494 176 V N 3.524 123.285 119.914 -0.255 0.000 2.925 176 V HA 0.429 4.543 4.120 -0.009 0.000 0.361 176 V C 0.116 175.999 176.094 -0.351 0.000 1.361 176 V CA -0.811 61.333 62.300 -0.261 0.000 1.184 176 V CB -0.779 30.815 31.823 -0.382 0.000 1.245 176 V HN 0.802 nan 8.190 nan 0.000 0.575 177 H N 2.446 121.432 119.070 -0.139 0.000 2.790 177 H HA 0.624 5.175 4.556 -0.010 0.000 0.358 177 H C -0.078 175.181 175.328 -0.114 0.000 1.103 177 H CA 0.414 56.361 56.048 -0.168 0.000 1.426 177 H CB 1.090 30.678 29.762 -0.291 0.000 1.424 177 H HN 0.328 nan 8.280 nan 0.000 0.599 178 R N 1.606 122.155 120.500 0.082 0.000 2.837 178 R HA 0.467 4.801 4.340 -0.009 0.000 0.271 178 R C -0.550 175.942 176.300 0.320 0.000 0.993 178 R CA -0.941 55.244 56.100 0.141 0.000 0.931 178 R CB 1.923 32.160 30.300 -0.105 0.000 1.206 178 R HN 0.452 nan 8.270 nan 0.000 0.474 179 L N 0.561 121.982 121.223 0.331 0.000 2.325 179 L HA 0.431 4.765 4.340 -0.009 0.000 0.278 179 L C 1.198 178.186 176.870 0.197 0.000 1.023 179 L CA -0.484 54.482 54.840 0.210 0.000 0.811 179 L CB 1.833 43.987 42.059 0.159 0.000 1.249 179 L HN 0.616 nan 8.230 nan 0.000 0.431 180 T N 0.732 115.246 114.554 -0.066 0.000 2.852 180 T HA 0.005 4.349 4.350 -0.009 0.000 0.256 180 T C -0.996 173.702 174.700 -0.003 0.000 1.038 180 T CA 0.966 62.992 62.100 -0.123 0.000 1.141 180 T CB -0.553 68.235 68.868 -0.133 0.000 0.869 180 T HN 0.458 nan 8.240 nan 0.000 0.439 181 P HA -0.070 nan 4.420 nan 0.000 0.215 181 P C -1.577 175.767 177.300 0.073 0.000 1.157 181 P CA 1.612 64.655 63.100 -0.095 0.000 0.874 181 P CB -1.067 30.517 31.700 -0.192 0.000 0.790 182 P HA -0.183 nan 4.420 nan 0.000 0.216 182 P C 1.447 178.633 177.300 -0.190 0.000 1.150 182 P CA 2.079 65.197 63.100 0.029 0.000 0.843 182 P CB -0.644 31.115 31.700 0.098 0.000 0.787 183 A N -0.677 122.018 122.820 -0.208 0.000 1.902 183 A HA -0.172 4.142 4.320 -0.009 0.000 0.217 183 A C 2.334 179.728 177.584 -0.316 0.000 1.181 183 A CA 1.830 53.611 52.037 -0.426 0.000 0.623 183 A CB -1.724 17.090 19.000 -0.310 0.000 0.818 183 A HN 0.031 nan 8.150 nan 0.000 0.443 184 V N -0.074 119.765 119.914 -0.126 0.000 2.392 184 V HA -0.285 3.830 4.120 -0.009 0.000 0.249 184 V C 2.502 178.518 176.094 -0.130 0.000 1.059 184 V CA 2.403 64.655 62.300 -0.080 0.000 1.051 184 V CB -0.677 31.190 31.823 0.074 0.000 0.658 184 V HN 0.755 nan 8.190 nan 0.000 0.455 185 E N -0.138 119.959 120.200 -0.172 0.000 2.047 185 E HA -0.176 4.168 4.350 -0.009 0.000 0.191 185 E C 2.226 178.652 176.600 -0.289 0.000 0.987 185 E CA 1.553 57.812 56.400 -0.234 0.000 0.799 185 E CB -0.013 29.663 29.700 -0.040 0.000 0.752 185 E HN 0.411 nan 8.360 nan 0.000 0.449 186 V N 0.972 120.629 119.914 -0.429 0.000 2.295 186 V HA -0.268 3.847 4.120 -0.009 0.000 0.246 186 V C 2.369 178.236 176.094 -0.378 0.000 1.049 186 V CA 1.326 63.294 62.300 -0.554 0.000 1.024 186 V CB -0.443 30.603 31.823 -1.295 0.000 0.648 186 V HN 0.278 nan 8.190 nan 0.000 0.447 187 L N -0.846 120.179 121.223 -0.329 0.000 2.042 187 L HA -0.186 4.148 4.340 -0.009 0.000 0.210 187 L C 2.240 179.097 176.870 -0.022 0.000 1.076 187 L CA 1.724 56.478 54.840 -0.143 0.000 0.749 187 L CB -0.933 41.050 42.059 -0.128 0.000 0.893 187 L HN 0.314 nan 8.230 nan 0.000 0.432 188 L N -0.437 120.778 121.223 -0.012 0.000 1.994 188 L HA -0.201 4.133 4.340 -0.009 0.000 0.208 188 L C 2.389 179.197 176.870 -0.103 0.000 1.071 188 L CA 1.832 56.639 54.840 -0.054 0.000 0.745 188 L CB -0.706 41.167 42.059 -0.310 0.000 0.892 188 L HN 0.190 nan 8.230 nan 0.000 0.431 189 K N -0.772 119.555 120.400 -0.123 0.000 2.209 189 K HA -0.133 4.181 4.320 -0.009 0.000 0.204 189 K C 1.424 177.998 176.600 -0.044 0.000 1.048 189 K CA 1.095 57.349 56.287 -0.056 0.000 0.940 189 K CB -0.125 32.354 32.500 -0.036 0.000 0.729 189 K HN 0.525 nan 8.250 nan 0.000 0.451 190 Q N -0.255 119.509 119.800 -0.060 0.000 2.244 190 Q HA 0.087 4.422 4.340 -0.009 0.000 0.239 190 Q C 0.533 176.525 176.000 -0.012 0.000 0.890 190 Q CA 0.059 55.842 55.803 -0.033 0.000 0.964 190 Q CB 0.754 29.468 28.738 -0.041 0.000 1.076 190 Q HN 0.491 nan 8.270 nan 0.000 0.447 191 G N 0.150 108.944 108.800 -0.010 0.000 4.731 191 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.266 191 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.266 191 G C 0.284 175.198 174.900 0.022 0.000 1.635 191 G CA -0.267 44.834 45.100 0.001 0.000 1.229 191 G HN 0.323 nan 8.290 nan 0.000 0.663 192 T N 2.022 116.601 114.554 0.042 0.000 2.270 192 T HA 0.193 4.537 4.350 -0.009 0.000 0.316 192 T C 0.722 175.540 174.700 0.197 0.000 1.081 192 T CA 1.020 63.176 62.100 0.094 0.000 3.303 192 T CB -0.858 68.057 68.868 0.078 0.000 0.833 192 T HN 1.862 nan 8.240 nan 0.000 0.294 193 V N 3.210 123.206 119.914 0.137 0.000 2.465 193 V HA 0.903 5.017 4.120 -0.009 0.000 0.279 193 V C -0.363 175.863 176.094 0.221 0.000 1.045 193 V CA -1.089 61.265 62.300 0.089 0.000 0.938 193 V CB 0.601 32.426 31.823 0.004 0.000 0.986 193 V HN 0.647 nan 8.190 nan 0.000 0.467 194 F N 1.826 121.720 119.950 -0.093 0.000 2.688 194 F HA 0.725 5.247 4.527 -0.009 0.000 0.308 194 F C -0.360 175.373 175.800 -0.112 0.000 1.117 194 F CA -1.024 56.909 58.000 -0.112 0.000 0.976 194 F CB 1.659 40.590 39.000 -0.114 0.000 1.291 194 F HN 0.322 nan 8.300 nan 0.000 0.439 195 Q N 1.419 121.150 119.800 -0.115 0.000 2.179 195 Q HA 0.595 4.929 4.340 -0.009 0.000 0.213 195 Q C 0.059 176.022 176.000 -0.062 0.000 0.833 195 Q CA 0.164 55.859 55.803 -0.181 0.000 0.990 195 Q CB 1.607 30.135 28.738 -0.350 0.000 1.132 195 Q HN 1.096 nan 8.270 nan 0.000 0.493 196 G N -0.078 108.759 108.800 0.062 0.000 2.703 196 G HA2 0.584 4.538 3.960 -0.009 0.000 0.294 196 G HA3 0.584 4.538 3.960 -0.009 0.000 0.294 196 G C -2.320 172.657 174.900 0.130 0.000 1.451 196 G CA -0.644 44.497 45.100 0.068 0.000 0.869 196 G HN 0.010 nan 8.290 nan 0.000 0.516 197 L N 0.901 122.147 121.223 0.038 0.000 2.410 197 L HA 0.711 5.045 4.340 -0.009 0.000 0.270 197 L C -0.747 176.038 176.870 -0.143 0.000 0.983 197 L CA -0.784 54.030 54.840 -0.044 0.000 0.822 197 L CB 1.762 43.790 42.059 -0.052 0.000 1.285 197 L HN 0.481 nan 8.230 nan 0.000 0.409 198 I N 5.466 125.935 120.570 -0.169 0.000 2.287 198 I HA 0.402 4.566 4.170 -0.009 0.000 0.290 198 I C 0.530 176.496 176.117 -0.252 0.000 1.069 198 I CA -0.421 60.745 61.300 -0.222 0.000 1.237 198 I CB 1.148 38.984 38.000 -0.274 0.000 1.418 198 I HN 0.795 nan 8.210 nan 0.000 0.481 199 A N 9.858 132.441 122.820 -0.395 0.000 2.477 199 A HA 0.386 4.701 4.320 -0.009 0.000 0.246 199 A C -2.200 175.216 177.584 -0.281 0.000 1.078 199 A CA -1.126 50.498 52.037 -0.688 0.000 0.770 199 A CB -0.375 17.962 19.000 -1.105 0.000 1.011 199 A HN 0.432 nan 8.150 nan 0.000 0.494 200 P HA 0.036 nan 4.420 nan 0.000 0.267 200 P C 1.044 178.393 177.300 0.082 0.000 1.205 200 P CA 0.625 63.760 63.100 0.058 0.000 0.765 200 P CB 0.892 32.715 31.700 0.206 0.000 0.828 201 G N 3.356 112.102 108.800 -0.089 0.000 2.433 201 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.216 201 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.216 201 G C 1.345 176.446 174.900 0.335 0.000 1.186 201 G CA 0.590 45.709 45.100 0.031 0.000 0.779 201 G HN 0.580 nan 8.290 nan 0.000 0.543 202 H N 0.198 119.589 119.070 0.534 0.000 2.293 202 H HA -0.040 4.511 4.556 -0.009 0.000 0.300 202 H C 2.940 178.434 175.328 0.276 0.000 1.082 202 H CA 1.314 57.578 56.048 0.359 0.000 1.308 202 H CB -0.884 29.027 29.762 0.248 0.000 1.375 202 H HN 0.157 nan 8.280 nan 0.000 0.495 203 V N 0.994 121.162 119.914 0.425 0.000 2.324 203 V HA -0.266 3.849 4.120 -0.009 0.000 0.250 203 V C 2.526 178.823 176.094 0.339 0.000 1.060 203 V CA 2.070 64.582 62.300 0.353 0.000 1.042 203 V CB -0.673 31.392 31.823 0.403 0.000 0.650 203 V HN 0.373 nan 8.190 nan 0.000 0.450 204 S N -0.695 115.251 115.700 0.411 0.000 2.399 204 S HA -0.204 4.261 4.470 -0.009 0.000 0.231 204 S C 2.027 176.767 174.600 0.234 0.000 1.022 204 S CA 1.779 60.214 58.200 0.392 0.000 0.983 204 S CB -0.422 62.992 63.200 0.356 0.000 0.803 204 S HN 0.702 nan 8.310 nan 0.000 0.480 205 T N 2.336 117.019 114.554 0.215 0.000 2.803 205 T HA -0.014 4.330 4.350 -0.009 0.000 0.269 205 T C 1.577 176.342 174.700 0.108 0.000 1.052 205 T CA 0.891 63.072 62.100 0.135 0.000 1.136 205 T CB -0.163 68.793 68.868 0.147 0.000 0.864 205 T HN 0.254 nan 8.240 nan 0.000 0.467 206 I N 1.116 121.761 120.570 0.126 0.000 2.385 206 I HA 0.119 4.283 4.170 -0.009 0.000 0.244 206 I C 2.252 178.399 176.117 0.051 0.000 1.089 206 I CA 1.014 62.363 61.300 0.081 0.000 1.410 206 I CB -0.961 37.087 38.000 0.081 0.000 1.117 206 I HN 0.336 nan 8.210 nan 0.000 0.429 207 I N -1.152 119.447 120.570 0.049 0.000 3.793 207 I HA 0.422 4.587 4.170 -0.009 0.000 0.315 207 I C 1.101 177.206 176.117 -0.020 0.000 1.275 207 I CA 0.204 61.494 61.300 -0.018 0.000 1.214 207 I CB -0.499 37.434 38.000 -0.111 0.000 1.018 207 I HN 0.215 nan 8.210 nan 0.000 0.439 208 G N 1.405 110.234 108.800 0.049 0.000 2.801 208 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.244 208 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.244 208 G C 0.350 175.287 174.900 0.061 0.000 1.385 208 G CA -0.087 45.029 45.100 0.027 0.000 0.894 208 G HN 0.104 nan 8.290 nan 0.000 0.562 209 V N 0.997 120.895 119.914 -0.027 0.000 2.407 209 V HA -0.146 3.969 4.120 -0.009 0.000 0.248 209 V C 3.500 179.543 176.094 -0.084 0.000 1.055 209 V CA 4.107 66.427 62.300 0.034 0.000 1.049 209 V CB -1.511 30.346 31.823 0.056 0.000 0.662 209 V HN 1.418 nan 8.190 nan 0.000 0.455 210 K N 0.618 120.745 120.400 -0.456 0.000 2.113 210 K HA -0.217 4.097 4.320 -0.009 0.000 0.208 210 K C 2.216 178.767 176.600 -0.081 0.000 1.047 210 K CA 1.984 58.067 56.287 -0.341 0.000 0.928 210 K CB -1.753 30.501 32.500 -0.409 0.000 0.716 210 K HN 0.641 nan 8.250 nan 0.000 0.446 211 G N -1.468 107.270 108.800 -0.103 0.000 2.509 211 G HA2 -0.053 3.901 3.960 -0.009 0.000 0.218 211 G HA3 -0.053 3.901 3.960 -0.009 0.000 0.218 211 G C 1.398 176.177 174.900 -0.202 0.000 1.124 211 G CA 0.771 45.768 45.100 -0.172 0.000 0.776 211 G HN 0.747 nan 8.290 nan 0.000 0.547 212 W N 0.257 121.600 121.300 0.072 0.000 3.013 212 W HA 0.308 4.962 4.660 -0.010 0.000 0.280 212 W C 2.232 178.746 176.519 -0.008 0.000 1.249 212 W CA -0.232 57.126 57.345 0.022 0.000 1.577 212 W CB 0.432 29.891 29.460 -0.002 0.000 1.057 212 W HN 0.204 nan 8.180 nan 0.000 0.613 213 E N 0.617 120.963 120.200 0.243 0.000 2.086 213 E HA -0.333 4.011 4.350 -0.009 0.000 0.200 213 E C 1.788 178.494 176.600 0.176 0.000 1.012 213 E CA 2.260 58.778 56.400 0.196 0.000 0.812 213 E CB -0.897 28.919 29.700 0.193 0.000 0.743 213 E HN 0.601 nan 8.360 nan 0.000 0.453 214 Y N 0.770 121.134 120.300 0.107 0.000 2.241 214 Y HA -0.203 4.341 4.550 -0.009 0.000 0.286 214 Y C 1.919 177.908 175.900 0.147 0.000 1.166 214 Y CA 1.025 59.181 58.100 0.094 0.000 1.203 214 Y CB -0.583 37.913 38.460 0.059 0.000 0.977 214 Y HN -0.060 nan 8.280 nan 0.000 0.529 215 L N 0.040 120.997 121.223 -0.443 0.000 2.056 215 L HA -0.155 4.179 4.340 -0.009 0.000 0.207 215 L C 2.450 179.359 176.870 0.065 0.000 1.078 215 L CA 1.787 56.498 54.840 -0.215 0.000 0.749 215 L CB -0.842 41.085 42.059 -0.219 0.000 0.901 215 L HN 0.292 nan 8.230 nan 0.000 0.433 216 T N -0.723 113.867 114.554 0.060 0.000 2.857 216 T HA -0.138 4.207 4.350 -0.009 0.000 0.266 216 T C 1.711 176.453 174.700 0.071 0.000 1.048 216 T CA 1.172 63.320 62.100 0.079 0.000 1.139 216 T CB -0.085 68.832 68.868 0.081 0.000 0.874 216 T HN 0.400 nan 8.240 nan 0.000 0.455 217 E N 0.775 121.020 120.200 0.075 0.000 2.107 217 E HA -0.059 4.285 4.350 -0.009 0.000 0.191 217 E C 2.242 178.847 176.600 0.009 0.000 0.982 217 E CA 0.745 57.179 56.400 0.056 0.000 0.809 217 E CB 0.010 29.761 29.700 0.085 0.000 0.756 217 E HN 0.346 nan 8.360 nan 0.000 0.459 218 K N 0.012 120.409 120.400 -0.006 0.000 2.098 218 K HA -0.057 4.258 4.320 -0.009 0.000 0.203 218 K C 1.104 177.462 176.600 -0.404 0.000 1.051 218 K CA 0.930 57.097 56.287 -0.200 0.000 0.957 218 K CB 0.216 32.583 32.500 -0.222 0.000 0.738 218 K HN 0.122 nan 8.250 nan 0.000 0.447 219 Y N -0.949 119.339 120.300 -0.019 0.000 2.444 219 Y HA 0.261 4.805 4.550 -0.009 0.000 0.249 219 Y C 1.175 177.049 175.900 -0.043 0.000 1.134 219 Y CA 0.233 58.307 58.100 -0.043 0.000 1.261 219 Y CB 1.188 39.603 38.460 -0.075 0.000 1.143 219 Y HN 0.300 nan 8.280 nan 0.000 0.523 220 G N 1.543 110.394 108.800 0.084 0.000 2.155 220 G HA2 -0.348 3.606 3.960 -0.009 0.000 0.257 220 G HA3 -0.348 3.606 3.960 -0.009 0.000 0.257 220 G C 0.264 175.198 174.900 0.056 0.000 0.983 220 G CA 0.327 45.458 45.100 0.052 0.000 0.676 220 G HN 0.443 nan 8.290 nan 0.000 0.528 221 I N 2.644 123.254 120.570 0.067 0.000 2.471 221 I HA 0.342 4.507 4.170 -0.009 0.000 0.286 221 I C -1.384 174.761 176.117 0.046 0.000 1.079 221 I CA -2.372 58.949 61.300 0.036 0.000 1.398 221 I CB 1.147 39.146 38.000 -0.003 0.000 1.403 221 I HN -0.018 nan 8.210 nan 0.000 0.530 222 P HA 0.155 nan 4.420 nan 0.000 0.274 222 P C -1.731 175.579 177.300 0.016 0.000 1.231 222 P CA -0.192 62.931 63.100 0.039 0.000 0.790 222 P CB 0.938 32.668 31.700 0.050 0.000 0.951 223 Q N 0.057 119.855 119.800 -0.003 0.000 2.379 223 Q HA 0.605 4.939 4.340 -0.009 0.000 0.278 223 Q C -1.418 174.541 176.000 -0.068 0.000 1.068 223 Q CA -1.083 54.687 55.803 -0.056 0.000 0.816 223 Q CB 2.665 31.354 28.738 -0.081 0.000 1.387 223 Q HN 0.138 nan 8.270 nan 0.000 0.413 224 V N 1.654 121.497 119.914 -0.119 0.000 2.525 224 V HA 0.276 4.390 4.120 -0.009 0.000 0.299 224 V C -0.509 175.487 176.094 -0.164 0.000 1.034 224 V CA -0.791 61.442 62.300 -0.111 0.000 0.863 224 V CB 1.942 33.702 31.823 -0.105 0.000 0.999 224 V HN 0.576 nan 8.190 nan 0.000 0.423 225 V N 4.737 124.578 119.914 -0.122 0.000 2.427 225 V HA 0.691 4.805 4.120 -0.009 0.000 0.268 225 V C 0.608 176.629 176.094 -0.123 0.000 1.046 225 V CA 0.215 62.444 62.300 -0.119 0.000 0.970 225 V CB 0.977 32.798 31.823 -0.003 0.000 1.001 225 V HN 1.007 nan 8.190 nan 0.000 0.476 226 A N 4.287 126.966 122.820 -0.234 0.000 2.454 226 A HA 0.907 5.221 4.320 -0.009 0.000 0.302 226 A C 0.397 177.465 177.584 -0.860 0.000 1.079 226 A CA -0.063 51.726 52.037 -0.415 0.000 0.731 226 A CB 1.559 20.323 19.000 -0.393 0.000 1.299 226 A HN 0.898 nan 8.150 nan 0.000 0.413 227 G N -0.743 107.314 108.800 -1.238 0.000 2.489 227 G HA2 0.435 4.390 3.960 -0.009 0.000 0.271 227 G HA3 0.435 4.390 3.960 -0.009 0.000 0.271 227 G C -0.166 173.970 174.900 -1.273 0.000 1.427 227 G CA -0.084 43.927 45.100 -1.815 0.000 1.057 227 G HN 0.577 nan 8.290 nan 0.000 0.532 228 F N -0.747 119.048 119.950 -0.258 0.000 2.682 228 F HA 0.331 4.852 4.527 -0.009 0.000 0.308 228 F C 0.956 176.730 175.800 -0.043 0.000 1.093 228 F CA -0.303 57.655 58.000 -0.070 0.000 1.244 228 F CB 0.428 39.387 39.000 -0.068 0.000 1.052 228 F HN 0.044 nan 8.300 nan 0.000 0.573 229 E N 3.010 123.216 120.200 0.009 0.000 2.383 229 E HA 0.056 4.400 4.350 -0.009 0.000 0.264 229 E C -1.432 175.101 176.600 -0.110 0.000 1.050 229 E CA -1.911 54.472 56.400 -0.028 0.000 0.896 229 E CB 0.374 30.047 29.700 -0.044 0.000 0.982 229 E HN -0.015 nan 8.360 nan 0.000 0.424 230 P HA -0.163 nan 4.420 nan 0.000 0.218 230 P C 0.616 177.799 177.300 -0.196 0.000 1.148 230 P CA 1.168 64.108 63.100 -0.267 0.000 0.822 230 P CB 0.439 31.779 31.700 -0.599 0.000 0.784 231 N N -0.019 118.577 118.700 -0.173 0.000 2.309 231 N HA -0.102 4.632 4.740 -0.009 0.000 0.182 231 N C 1.395 176.824 175.510 -0.134 0.000 1.018 231 N CA 0.968 53.938 53.050 -0.132 0.000 0.876 231 N CB -0.667 37.758 38.487 -0.102 0.000 0.972 231 N HN 0.192 nan 8.380 nan 0.000 0.434 232 D N 0.236 120.541 120.400 -0.158 0.000 2.117 232 D HA -0.061 4.573 4.640 -0.009 0.000 0.198 232 D C 2.019 178.180 176.300 -0.232 0.000 0.982 232 D CA 0.614 54.493 54.000 -0.201 0.000 0.828 232 D CB -0.100 40.530 40.800 -0.283 0.000 0.967 232 D HN 0.017 nan 8.370 nan 0.000 0.464 233 V N 1.155 120.927 119.914 -0.237 0.000 2.307 233 V HA -0.206 3.908 4.120 -0.009 0.000 0.245 233 V C 2.492 178.473 176.094 -0.187 0.000 1.045 233 V CA 1.008 63.151 62.300 -0.262 0.000 1.024 233 V CB -0.314 31.370 31.823 -0.231 0.000 0.651 233 V HN 0.107 nan 8.190 nan 0.000 0.449 234 L N -1.071 120.064 121.223 -0.147 0.000 2.046 234 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 234 L C 2.317 179.126 176.870 -0.101 0.000 1.077 234 L CA 2.211 56.984 54.840 -0.111 0.000 0.747 234 L CB -1.088 40.913 42.059 -0.098 0.000 0.896 234 L HN 0.373 nan 8.230 nan 0.000 0.432 235 M N -0.482 119.054 119.600 -0.107 0.000 2.117 235 M HA -0.123 4.351 4.480 -0.009 0.000 0.262 235 M C 2.244 178.488 176.300 -0.094 0.000 1.065 235 M CA 1.995 57.241 55.300 -0.089 0.000 1.114 235 M CB -0.641 31.908 32.600 -0.085 0.000 1.361 235 M HN 0.162 nan 8.290 nan 0.000 0.408 236 A N 0.188 122.930 122.820 -0.130 0.000 1.883 236 A HA -0.158 4.156 4.320 -0.009 0.000 0.217 236 A C 2.238 179.758 177.584 -0.107 0.000 1.186 236 A CA 2.138 54.093 52.037 -0.136 0.000 0.624 236 A CB -1.189 17.687 19.000 -0.206 0.000 0.822 236 A HN 0.616 nan 8.150 nan 0.000 0.444 237 I N -0.872 119.633 120.570 -0.108 0.000 2.179 237 I HA -0.240 3.924 4.170 -0.009 0.000 0.242 237 I C 2.442 178.527 176.117 -0.055 0.000 1.088 237 I CA 1.344 62.596 61.300 -0.081 0.000 1.357 237 I CB -0.289 37.664 38.000 -0.079 0.000 1.051 237 I HN 0.425 nan 8.210 nan 0.000 0.409 238 L N 0.483 121.675 121.223 -0.052 0.000 2.042 238 L HA -0.220 4.114 4.340 -0.009 0.000 0.210 238 L C 2.382 179.239 176.870 -0.023 0.000 1.076 238 L CA 1.933 56.752 54.840 -0.034 0.000 0.749 238 L CB -0.474 41.563 42.059 -0.036 0.000 0.893 238 L HN 0.162 nan 8.230 nan 0.000 0.432 239 M N -1.445 118.136 119.600 -0.032 0.000 2.132 239 M HA -0.186 4.288 4.480 -0.009 0.000 0.263 239 M C 2.188 178.484 176.300 -0.005 0.000 1.065 239 M CA 1.675 56.963 55.300 -0.020 0.000 1.122 239 M CB -0.366 32.215 32.600 -0.032 0.000 1.365 239 M HN 0.264 nan 8.290 nan 0.000 0.411 240 L N -0.205 121.009 121.223 -0.015 0.000 2.141 240 L HA -0.177 4.157 4.340 -0.009 0.000 0.209 240 L C 2.299 179.196 176.870 0.045 0.000 1.094 240 L CA 0.977 55.820 54.840 0.006 0.000 0.763 240 L CB -0.508 41.538 42.059 -0.022 0.000 0.908 240 L HN 0.302 nan 8.230 nan 0.000 0.437 241 I N -0.477 120.110 120.570 0.029 0.000 2.179 241 I HA -0.289 3.876 4.170 -0.009 0.000 0.242 241 I C 2.779 178.960 176.117 0.106 0.000 1.088 241 I CA 1.272 62.612 61.300 0.067 0.000 1.357 241 I CB -0.233 37.784 38.000 0.029 0.000 1.051 241 I HN 0.183 nan 8.210 nan 0.000 0.409 242 R N 0.236 120.768 120.500 0.054 0.000 2.080 242 R HA -0.180 4.154 4.340 -0.009 0.000 0.236 242 R C 2.389 178.715 176.300 0.045 0.000 1.137 242 R CA 1.602 57.725 56.100 0.040 0.000 0.943 242 R CB -0.368 29.941 30.300 0.016 0.000 0.846 242 R HN 0.311 nan 8.270 nan 0.000 0.431 243 M N -0.641 118.988 119.600 0.049 0.000 2.106 243 M HA -0.256 4.218 4.480 -0.009 0.000 0.259 243 M C 2.182 178.523 176.300 0.067 0.000 1.068 243 M CA 1.722 57.050 55.300 0.046 0.000 1.100 243 M CB -0.427 32.201 32.600 0.046 0.000 1.351 243 M HN 0.209 nan 8.290 nan 0.000 0.404 244 Y N 1.277 121.567 120.300 -0.016 0.000 2.089 244 Y HA -0.242 4.302 4.550 -0.009 0.000 0.282 244 Y C 2.212 178.103 175.900 -0.015 0.000 1.139 244 Y CA 1.824 59.914 58.100 -0.017 0.000 1.123 244 Y CB -0.369 38.081 38.460 -0.017 0.000 0.980 244 Y HN 0.039 nan 8.280 nan 0.000 0.493 245 K N -0.136 120.228 120.400 -0.059 0.000 2.044 245 K HA -0.204 4.110 4.320 -0.009 0.000 0.210 245 K C 1.692 178.199 176.600 -0.156 0.000 1.049 245 K CA 1.720 57.918 56.287 -0.149 0.000 0.927 245 K CB -0.222 32.279 32.500 0.003 0.000 0.713 245 K HN 0.292 nan 8.250 nan 0.000 0.443 246 E N -0.093 120.058 120.200 -0.082 0.000 2.516 246 E HA -0.041 4.303 4.350 -0.009 0.000 0.199 246 E C 0.783 177.332 176.600 -0.085 0.000 1.069 246 E CA 0.608 56.968 56.400 -0.067 0.000 0.876 246 E CB -0.148 29.534 29.700 -0.031 0.000 0.843 246 E HN 0.527 nan 8.360 nan 0.000 0.530 247 G N 2.502 111.217 108.800 -0.140 0.000 2.305 247 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.287 247 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.287 247 G C -0.066 174.795 174.900 -0.065 0.000 1.036 247 G CA 0.967 45.987 45.100 -0.133 0.000 0.887 247 G HN 0.458 nan 8.290 nan 0.000 0.505 248 E N -1.200 118.979 120.200 -0.035 0.000 2.207 248 E HA 0.757 5.102 4.350 -0.009 0.000 0.270 248 E C -0.159 176.448 176.600 0.012 0.000 0.927 248 E CA -0.777 55.617 56.400 -0.009 0.000 0.799 248 E CB 2.071 31.769 29.700 -0.004 0.000 1.172 248 E HN 0.830 nan 8.360 nan 0.000 0.404 249 A N 3.945 126.775 122.820 0.017 0.000 2.394 249 A HA 0.474 4.788 4.320 -0.009 0.000 0.333 249 A C -0.517 177.089 177.584 0.036 0.000 1.397 249 A CA -0.658 51.398 52.037 0.031 0.000 0.884 249 A CB 0.214 19.232 19.000 0.030 0.000 1.147 249 A HN 0.620 nan 8.150 nan 0.000 0.505 250 R N 1.052 121.575 120.500 0.039 0.000 2.855 250 R HA 0.658 4.993 4.340 -0.009 0.000 0.266 250 R C -1.381 174.948 176.300 0.049 0.000 1.034 250 R CA -0.812 55.315 56.100 0.046 0.000 0.944 250 R CB 2.102 32.424 30.300 0.037 0.000 1.219 250 R HN 0.583 nan 8.270 nan 0.000 0.474 251 I N 2.654 123.263 120.570 0.066 0.000 2.418 251 I HA 0.410 4.574 4.170 -0.009 0.000 0.287 251 I C -0.528 175.628 176.117 0.066 0.000 1.008 251 I CA -0.558 60.781 61.300 0.065 0.000 1.104 251 I CB 1.630 39.696 38.000 0.108 0.000 1.264 251 I HN 0.324 nan 8.210 nan 0.000 0.438 252 I N 5.625 126.216 120.570 0.036 0.000 2.441 252 I HA 0.282 4.447 4.170 -0.009 0.000 0.295 252 I C -0.091 176.046 176.117 0.035 0.000 0.994 252 I CA -0.691 60.631 61.300 0.037 0.000 1.144 252 I CB 1.784 39.793 38.000 0.015 0.000 1.314 252 I HN 0.481 nan 8.210 nan 0.000 0.445 253 N N 5.465 124.202 118.700 0.062 0.000 2.500 253 N HA 0.104 4.838 4.740 -0.009 0.000 0.236 253 N C 0.212 175.760 175.510 0.063 0.000 1.022 253 N CA -0.016 53.079 53.050 0.074 0.000 0.935 253 N CB 0.762 39.316 38.487 0.111 0.000 1.147 253 N HN 0.439 nan 8.380 nan 0.000 0.512 254 E N 2.285 122.512 120.200 0.045 0.000 2.444 254 E HA -0.025 4.319 4.350 -0.009 0.000 0.191 254 E C -0.474 176.198 176.600 0.119 0.000 1.041 254 E CA 0.123 56.545 56.400 0.038 0.000 0.883 254 E CB 0.115 29.797 29.700 -0.029 0.000 1.024 254 E HN 0.650 nan 8.360 nan 0.000 0.470 255 Y N 0.213 120.490 120.300 -0.038 0.000 2.696 255 Y HA 0.146 4.690 4.550 -0.010 0.000 0.255 255 Y C 1.057 176.958 175.900 0.002 0.000 1.103 255 Y CA -0.173 57.904 58.100 -0.038 0.000 1.126 255 Y CB 0.531 38.947 38.460 -0.074 0.000 1.197 255 Y HN -0.004 nan 8.280 nan 0.000 0.574 256 E N 0.509 120.754 120.200 0.075 0.000 2.209 256 E HA -0.252 4.092 4.350 -0.009 0.000 0.196 256 E C 1.907 178.478 176.600 -0.048 0.000 0.993 256 E CA 1.289 57.700 56.400 0.017 0.000 0.819 256 E CB 0.026 29.750 29.700 0.040 0.000 0.745 256 E HN 0.641 nan 8.360 nan 0.000 0.477 257 R N 0.366 120.825 120.500 -0.069 0.000 2.193 257 R HA -0.005 4.329 4.340 -0.009 0.000 0.229 257 R C 1.720 177.903 176.300 -0.195 0.000 1.110 257 R CA 1.377 57.422 56.100 -0.093 0.000 0.988 257 R CB -0.035 30.241 30.300 -0.040 0.000 0.871 257 R HN 0.084 nan 8.270 nan 0.000 0.458 258 A N 0.503 123.084 122.820 -0.399 0.000 2.340 258 A HA 0.328 4.642 4.320 -0.009 0.000 0.213 258 A C 0.107 177.531 177.584 -0.266 0.000 1.299 258 A CA -0.284 51.497 52.037 -0.425 0.000 0.994 258 A CB 1.195 19.701 19.000 -0.825 0.000 1.132 258 A HN 0.049 nan 8.150 nan 0.000 0.519 259 V N 1.859 121.649 119.914 -0.208 0.000 2.448 259 V HA 0.326 4.441 4.120 -0.009 0.000 0.295 259 V C -0.524 175.582 176.094 0.019 0.000 1.025 259 V CA -0.756 61.520 62.300 -0.039 0.000 0.859 259 V CB 1.568 33.418 31.823 0.046 0.000 0.988 259 V HN 0.352 nan 8.190 nan 0.000 0.431 260 K N 2.392 122.818 120.400 0.042 0.000 2.098 260 K HA 0.331 4.645 4.320 -0.009 0.000 0.258 260 K C 0.555 177.222 176.600 0.111 0.000 0.973 260 K CA -0.643 55.692 56.287 0.080 0.000 0.898 260 K CB 1.562 34.103 32.500 0.069 0.000 1.057 260 K HN 0.680 nan 8.250 nan 0.000 0.447 261 Y N 2.767 123.100 120.300 0.054 0.000 2.151 261 Y HA -0.276 4.268 4.550 -0.009 0.000 0.284 261 Y C 1.951 177.894 175.900 0.073 0.000 1.166 261 Y CA 2.115 60.256 58.100 0.068 0.000 1.163 261 Y CB 0.212 38.705 38.460 0.056 0.000 0.974 261 Y HN 0.693 nan 8.280 nan 0.000 0.511 262 E N 0.635 120.872 120.200 0.061 0.000 2.481 262 E HA 0.201 4.545 4.350 -0.009 0.000 0.195 262 E C 1.292 177.869 176.600 -0.039 0.000 1.047 262 E CA 0.840 57.229 56.400 -0.019 0.000 0.867 262 E CB -0.536 29.235 29.700 0.118 0.000 0.858 262 E HN 0.541 nan 8.360 nan 0.000 0.513 263 G N 2.020 110.813 108.800 -0.013 0.000 2.693 263 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.226 263 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.226 263 G C -0.606 174.309 174.900 0.026 0.000 1.354 263 G CA -0.160 44.945 45.100 0.010 0.000 0.873 263 G HN 0.343 nan 8.290 nan 0.000 0.562 264 N N 0.452 119.170 118.700 0.030 0.000 2.602 264 N HA 0.324 5.059 4.740 -0.009 0.000 0.238 264 N C 1.707 177.234 175.510 0.029 0.000 1.084 264 N CA 0.416 53.485 53.050 0.032 0.000 0.952 264 N CB 0.983 39.492 38.487 0.036 0.000 1.244 264 N HN 0.528 nan 8.380 nan 0.000 0.512 265 V N 3.406 123.338 119.914 0.029 0.000 2.407 265 V HA -0.220 3.894 4.120 -0.009 0.000 0.248 265 V C 2.268 178.381 176.094 0.031 0.000 1.055 265 V CA 1.305 63.622 62.300 0.029 0.000 1.049 265 V CB -0.279 31.564 31.823 0.032 0.000 0.662 265 V HN 0.473 nan 8.190 nan 0.000 0.455 266 V N 0.409 120.341 119.914 0.031 0.000 2.255 266 V HA -0.302 3.812 4.120 -0.009 0.000 0.247 266 V C 2.731 178.847 176.094 0.037 0.000 1.051 266 V CA 2.268 64.587 62.300 0.032 0.000 1.018 266 V CB -1.201 30.639 31.823 0.028 0.000 0.641 266 V HN 0.572 nan 8.190 nan 0.000 0.445 267 A N -0.991 121.850 122.820 0.036 0.000 1.902 267 A HA -0.299 4.016 4.320 -0.009 0.000 0.217 267 A C 2.168 179.780 177.584 0.046 0.000 1.181 267 A CA 2.043 54.104 52.037 0.039 0.000 0.623 267 A CB -0.542 18.478 19.000 0.034 0.000 0.818 267 A HN 0.633 nan 8.150 nan 0.000 0.443 268 Q N -0.584 119.239 119.800 0.038 0.000 2.061 268 Q HA -0.201 4.133 4.340 -0.009 0.000 0.204 268 Q C 2.539 178.570 176.000 0.051 0.000 0.984 268 Q CA 2.594 58.419 55.803 0.036 0.000 0.846 268 Q CB -0.396 28.356 28.738 0.022 0.000 0.902 268 Q HN 0.715 nan 8.270 nan 0.000 0.421 269 K N 0.454 120.883 120.400 0.048 0.000 2.057 269 K HA -0.120 4.195 4.320 -0.009 0.000 0.206 269 K C 1.684 178.324 176.600 0.067 0.000 1.050 269 K CA 1.611 57.927 56.287 0.049 0.000 0.935 269 K CB -0.704 31.819 32.500 0.038 0.000 0.715 269 K HN 0.186 nan 8.250 nan 0.000 0.439 270 M N 0.366 120.017 119.600 0.085 0.000 2.159 270 M HA 0.090 4.565 4.480 -0.009 0.000 0.263 270 M C 2.043 178.480 176.300 0.228 0.000 1.063 270 M CA 1.389 56.772 55.300 0.138 0.000 1.110 270 M CB -0.200 32.471 32.600 0.117 0.000 1.374 270 M HN 0.386 nan 8.290 nan 0.000 0.411 271 I N -0.496 120.189 120.570 0.193 0.000 2.252 271 I HA -0.279 3.885 4.170 -0.009 0.000 0.245 271 I C 2.242 178.553 176.117 0.324 0.000 1.102 271 I CA 1.680 63.151 61.300 0.285 0.000 1.385 271 I CB -0.736 37.335 38.000 0.118 0.000 1.064 271 I HN 0.414 nan 8.210 nan 0.000 0.414 272 D N 1.347 121.854 120.400 0.178 0.000 2.219 272 D HA -0.235 4.399 4.640 -0.009 0.000 0.205 272 D C 2.103 178.464 176.300 0.101 0.000 0.970 272 D CA 1.012 55.098 54.000 0.143 0.000 0.851 272 D CB 0.155 41.006 40.800 0.085 0.000 0.943 272 D HN 0.294 nan 8.370 nan 0.000 0.488 273 K N -0.590 119.830 120.400 0.035 0.000 2.057 273 K HA -0.156 4.159 4.320 -0.009 0.000 0.207 273 K C 1.736 178.139 176.600 -0.328 0.000 1.049 273 K CA 1.272 57.462 56.287 -0.162 0.000 0.931 273 K CB -0.139 32.152 32.500 -0.348 0.000 0.714 273 K HN 0.100 nan 8.250 nan 0.000 0.440 274 F N -0.842 119.021 119.950 -0.145 0.000 2.622 274 F HA 0.257 4.779 4.527 -0.009 0.000 0.288 274 F C 0.347 175.933 175.800 -0.357 0.000 1.120 274 F CA -0.363 57.391 58.000 -0.410 0.000 1.423 274 F CB 0.297 38.797 39.000 -0.832 0.000 1.127 274 F HN -0.180 nan 8.300 nan 0.000 0.588 275 F N 0.423 120.492 119.950 0.198 0.000 2.470 275 F HA 0.436 4.957 4.527 -0.010 0.000 0.329 275 F C 0.073 175.945 175.800 0.120 0.000 1.072 275 F CA -1.299 56.792 58.000 0.152 0.000 0.989 275 F CB 1.186 40.247 39.000 0.102 0.000 1.193 275 F HN -0.240 nan 8.300 nan 0.000 0.481 276 E N 0.922 121.316 120.200 0.323 0.000 2.248 276 E HA 0.575 4.919 4.350 -0.009 0.000 0.267 276 E C -1.888 174.824 176.600 0.187 0.000 0.877 276 E CA -0.825 55.697 56.400 0.203 0.000 0.759 276 E CB 2.070 31.862 29.700 0.153 0.000 1.182 276 E HN 0.409 nan 8.360 nan 0.000 0.418 277 V N 4.492 124.489 119.914 0.137 0.000 2.488 277 V HA 0.300 4.414 4.120 -0.009 0.000 0.277 277 V C 0.354 176.518 176.094 0.117 0.000 1.046 277 V CA -0.128 62.246 62.300 0.123 0.000 0.986 277 V CB 0.596 32.472 31.823 0.089 0.000 0.989 277 V HN 0.569 nan 8.190 nan 0.000 0.475 278 V N 1.568 121.562 119.914 0.133 0.000 3.141 278 V HA 0.694 4.808 4.120 -0.009 0.000 0.312 278 V C -0.606 175.576 176.094 0.147 0.000 1.157 278 V CA -1.175 61.200 62.300 0.124 0.000 1.041 278 V CB 2.205 34.099 31.823 0.120 0.000 1.071 278 V HN 0.614 nan 8.190 nan 0.000 0.441 279 D N 1.504 121.986 120.400 0.137 0.000 2.382 279 D HA 0.663 5.298 4.640 -0.009 0.000 0.245 279 D C 0.060 176.469 176.300 0.182 0.000 1.120 279 D CA 0.830 54.929 54.000 0.164 0.000 0.890 279 D CB 1.547 42.428 40.800 0.134 0.000 1.201 279 D HN 1.200 nan 8.370 nan 0.000 0.433 280 A N 1.689 124.657 122.820 0.246 0.000 2.549 280 A HA 0.439 4.753 4.320 -0.009 0.000 0.297 280 A C -0.408 177.342 177.584 0.277 0.000 1.061 280 A CA -0.866 51.308 52.037 0.227 0.000 0.690 280 A CB 1.590 20.714 19.000 0.207 0.000 1.287 280 A HN 0.406 nan 8.150 nan 0.000 0.402 281 K N 0.442 120.940 120.400 0.162 0.000 2.237 281 K HA 0.399 4.714 4.320 -0.009 0.000 0.270 281 K C -1.620 175.041 176.600 0.102 0.000 1.015 281 K CA -0.055 56.311 56.287 0.131 0.000 0.949 281 K CB 0.543 33.083 32.500 0.067 0.000 0.976 281 K HN 0.585 nan 8.250 nan 0.000 0.472 282 W N 3.933 125.061 121.300 -0.286 0.000 2.554 282 W HA 0.339 4.994 4.660 -0.008 0.000 0.324 282 W C -0.291 176.098 176.519 -0.216 0.000 1.018 282 W CA -0.769 56.382 57.345 -0.322 0.000 1.243 282 W CB 1.069 30.102 29.460 -0.712 0.000 1.345 282 W HN 0.533 nan 8.180 nan 0.000 0.441 283 R N 2.714 123.223 120.500 0.016 0.000 2.494 283 R HA 0.210 4.545 4.340 -0.009 0.000 0.291 283 R C 1.159 177.479 176.300 0.034 0.000 0.953 283 R CA 1.677 57.781 56.100 0.007 0.000 1.098 283 R CB 0.272 30.557 30.300 -0.026 0.000 0.911 283 R HN 0.956 nan 8.270 nan 0.000 0.407 284 A N 3.345 126.180 122.820 0.025 0.000 3.396 284 A HA -0.204 4.111 4.320 -0.009 0.000 0.267 284 A C 0.652 178.268 177.584 0.052 0.000 1.139 284 A CA 1.546 53.603 52.037 0.033 0.000 1.115 284 A CB -1.665 17.354 19.000 0.032 0.000 1.133 284 A HN 0.713 nan 8.150 nan 0.000 0.920 285 L N -2.160 119.090 121.223 0.046 0.000 2.781 285 L HA 0.542 4.876 4.340 -0.009 0.000 0.245 285 L C 1.345 178.251 176.870 0.060 0.000 1.118 285 L CA 0.501 55.378 54.840 0.061 0.000 0.918 285 L CB 0.507 42.589 42.059 0.039 0.000 1.246 285 L HN 1.603 nan 8.230 nan 0.000 0.526 286 G N 0.522 109.330 108.800 0.012 0.000 2.548 286 G HA2 -0.170 3.784 3.960 -0.009 0.000 0.208 286 G HA3 -0.170 3.784 3.960 -0.009 0.000 0.208 286 G C -0.797 174.116 174.900 0.022 0.000 1.308 286 G CA -0.622 44.514 45.100 0.059 0.000 0.924 286 G HN -0.179 nan 8.290 nan 0.000 0.540 287 V N 1.141 121.138 119.914 0.138 0.000 2.370 287 V HA 0.561 4.676 4.120 -0.009 0.000 0.279 287 V C 0.147 176.464 176.094 0.371 0.000 1.029 287 V CA -0.207 62.203 62.300 0.184 0.000 0.870 287 V CB 0.955 32.872 31.823 0.157 0.000 0.984 287 V HN 0.527 nan 8.190 nan 0.000 0.451 288 F N 6.648 126.637 119.950 0.066 0.000 2.385 288 F HA 0.393 4.915 4.527 -0.009 0.000 0.360 288 F C -1.799 174.037 175.800 0.060 0.000 1.122 288 F CA -2.589 55.379 58.000 -0.052 0.000 1.090 288 F CB 2.256 41.047 39.000 -0.349 0.000 1.150 288 F HN 0.313 nan 8.300 nan 0.000 0.472 289 P HA -0.052 nan 4.420 nan 0.000 0.269 289 P C -0.681 176.713 177.300 0.156 0.000 1.209 289 P CA -0.215 62.977 63.100 0.153 0.000 0.776 289 P CB 0.708 32.464 31.700 0.093 0.000 0.876 290 K N 0.595 121.082 120.400 0.145 0.000 3.311 290 K HA -0.159 4.155 4.320 -0.009 0.000 0.270 290 K C 0.737 177.445 176.600 0.179 0.000 0.927 290 K CA 1.429 57.795 56.287 0.131 0.000 0.706 290 K CB -2.553 29.989 32.500 0.071 0.000 1.418 290 K HN 0.651 nan 8.250 nan 0.000 0.459 291 S N -2.501 113.368 115.700 0.282 0.000 2.733 291 S HA 0.366 4.830 4.470 -0.009 0.000 0.247 291 S C 0.837 175.690 174.600 0.421 0.000 1.043 291 S CA -0.076 58.378 58.200 0.423 0.000 1.066 291 S CB 1.137 64.738 63.200 0.668 0.000 1.045 291 S HN 0.448 nan 8.310 nan 0.000 0.586 292 G N 0.907 109.875 108.800 0.280 0.000 2.600 292 G HA2 0.721 4.675 3.960 -0.009 0.000 0.303 292 G HA3 0.721 4.675 3.960 -0.009 0.000 0.303 292 G C -1.870 173.124 174.900 0.156 0.000 1.253 292 G CA -0.677 44.536 45.100 0.189 0.000 0.974 292 G HN 0.188 nan 8.290 nan 0.000 0.483 293 L N 0.491 121.797 121.223 0.138 0.000 2.386 293 L HA 0.585 4.920 4.340 -0.009 0.000 0.271 293 L C -0.399 176.644 176.870 0.289 0.000 0.993 293 L CA -0.859 54.090 54.840 0.182 0.000 0.819 293 L CB 1.923 43.989 42.059 0.012 0.000 1.294 293 L HN 0.547 nan 8.230 nan 0.000 0.414 294 E N 3.075 123.490 120.200 0.358 0.000 2.367 294 E HA 0.439 4.784 4.350 -0.009 0.000 0.273 294 E C -1.028 175.773 176.600 0.334 0.000 0.903 294 E CA -0.986 55.605 56.400 0.318 0.000 0.764 294 E CB 2.651 32.457 29.700 0.177 0.000 1.252 294 E HN 0.371 nan 8.360 nan 0.000 0.446 295 L N 1.895 123.243 121.223 0.207 0.000 2.485 295 L HA 0.116 4.450 4.340 -0.009 0.000 0.275 295 L C 1.067 178.024 176.870 0.146 0.000 1.207 295 L CA 0.286 55.173 54.840 0.079 0.000 0.855 295 L CB 0.130 42.251 42.059 0.103 0.000 1.114 295 L HN 0.227 nan 8.230 nan 0.000 0.485 296 R N 1.837 122.446 120.500 0.181 0.000 2.694 296 R HA 0.062 4.396 4.340 -0.009 0.000 0.268 296 R C 1.402 177.773 176.300 0.118 0.000 1.061 296 R CA 0.339 56.538 56.100 0.165 0.000 1.133 296 R CB 0.330 30.752 30.300 0.203 0.000 1.020 296 R HN 0.700 nan 8.270 nan 0.000 0.475 297 K N 1.966 122.392 120.400 0.043 0.000 2.160 297 K HA -0.232 4.083 4.320 -0.009 0.000 0.206 297 K C 1.720 178.274 176.600 -0.077 0.000 1.047 297 K CA 2.054 58.333 56.287 -0.013 0.000 0.930 297 K CB -0.619 31.862 32.500 -0.032 0.000 0.720 297 K HN 0.745 nan 8.250 nan 0.000 0.450 298 E N -1.557 118.553 120.200 -0.150 0.000 2.204 298 E HA -0.112 4.233 4.350 -0.009 0.000 0.194 298 E C 0.413 176.688 176.600 -0.542 0.000 0.989 298 E CA 0.942 57.097 56.400 -0.407 0.000 0.824 298 E CB -0.014 29.337 29.700 -0.581 0.000 0.756 298 E HN 0.871 nan 8.360 nan 0.000 0.477 299 W N -0.213 121.113 121.300 0.044 0.000 2.862 299 W HA 0.241 4.894 4.660 -0.011 0.000 0.426 299 W C 1.802 178.391 176.519 0.117 0.000 0.950 299 W CA 0.086 57.518 57.345 0.145 0.000 2.150 299 W CB 0.205 29.865 29.460 0.333 0.000 1.161 299 W HN -0.098 nan 8.180 nan 0.000 0.696 300 K N 0.169 120.660 120.400 0.151 0.000 2.152 300 K HA -0.211 4.103 4.320 -0.009 0.000 0.206 300 K C 1.196 177.840 176.600 0.074 0.000 1.048 300 K CA 2.251 58.585 56.287 0.077 0.000 0.933 300 K CB -0.793 31.684 32.500 -0.038 0.000 0.721 300 K HN 0.128 nan 8.250 nan 0.000 0.447 301 D N -0.932 119.493 120.400 0.041 0.000 2.351 301 D HA -0.010 4.625 4.640 -0.009 0.000 0.216 301 D C 1.007 177.434 176.300 0.212 0.000 0.968 301 D CA 0.572 54.627 54.000 0.091 0.000 0.899 301 D CB -0.188 40.596 40.800 -0.027 0.000 0.907 301 D HN 0.520 nan 8.370 nan 0.000 0.514 302 F N 0.266 120.390 119.950 0.290 0.000 2.743 302 F HA 0.139 4.660 4.527 -0.011 0.000 0.297 302 F C 1.003 176.883 175.800 0.133 0.000 1.131 302 F CA -0.069 58.046 58.000 0.191 0.000 1.426 302 F CB 0.060 39.138 39.000 0.131 0.000 1.116 302 F HN -0.221 nan 8.300 nan 0.000 0.583 303 E N 0.783 121.179 120.200 0.326 0.000 2.167 303 E HA 0.157 4.501 4.350 -0.009 0.000 0.284 303 E C 1.096 177.859 176.600 0.271 0.000 1.016 303 E CA -0.056 56.463 56.400 0.199 0.000 0.817 303 E CB 0.647 30.408 29.700 0.102 0.000 1.080 303 E HN 0.180 nan 8.360 nan 0.000 0.397 304 I N 4.718 125.418 120.570 0.216 0.000 2.335 304 I HA -0.191 3.973 4.170 -0.009 0.000 0.251 304 I C 1.650 177.967 176.117 0.333 0.000 1.129 304 I CA 1.424 62.914 61.300 0.318 0.000 1.402 304 I CB 0.031 38.173 38.000 0.237 0.000 1.069 304 I HN 0.605 nan 8.210 nan 0.000 0.424 305 R N -0.436 120.123 120.500 0.099 0.000 2.293 305 R HA -0.048 4.287 4.340 -0.009 0.000 0.219 305 R C 2.096 178.416 176.300 0.034 0.000 1.091 305 R CA 1.043 57.173 56.100 0.051 0.000 1.004 305 R CB -0.280 29.945 30.300 -0.125 0.000 0.865 305 R HN 0.322 nan 8.270 nan 0.000 0.469 306 S N -0.297 115.407 115.700 0.006 0.000 2.522 306 S HA 0.007 4.471 4.470 -0.009 0.000 0.227 306 S C 0.772 175.074 174.600 -0.496 0.000 0.986 306 S CA 0.776 58.820 58.200 -0.259 0.000 0.929 306 S CB 0.076 63.035 63.200 -0.402 0.000 0.769 306 S HN 0.241 nan 8.310 nan 0.000 0.529 307 F N -1.040 118.863 119.950 -0.078 0.000 2.653 307 F HA 0.384 4.907 4.527 -0.007 0.000 0.288 307 F C -0.048 175.460 175.800 -0.487 0.000 1.121 307 F CA -0.352 57.486 58.000 -0.269 0.000 1.384 307 F CB 0.325 39.148 39.000 -0.294 0.000 1.115 307 F HN 0.034 nan 8.300 nan 0.000 0.599 308 Y N 0.707 121.111 120.300 0.174 0.000 2.406 308 Y HA 0.516 5.060 4.550 -0.011 0.000 0.340 308 Y C -0.297 175.647 175.900 0.073 0.000 0.975 308 Y CA -1.580 56.589 58.100 0.115 0.000 1.056 308 Y CB 1.363 39.897 38.460 0.124 0.000 1.210 308 Y HN -0.397 nan 8.280 nan 0.000 0.448 309 K N 3.579 124.093 120.400 0.190 0.000 2.274 309 K HA 0.712 5.026 4.320 -0.009 0.000 0.262 309 K C -0.739 175.938 176.600 0.129 0.000 0.961 309 K CA -0.603 55.756 56.287 0.121 0.000 0.833 309 K CB 1.939 34.477 32.500 0.063 0.000 1.102 309 K HN 0.560 nan 8.250 nan 0.000 0.436 310 V N -2.360 117.621 119.914 0.112 0.000 3.102 310 V HA 0.831 4.945 4.120 -0.009 0.000 0.312 310 V C -0.290 175.844 176.094 0.066 0.000 1.135 310 V CA -1.038 61.316 62.300 0.089 0.000 1.022 310 V CB 1.590 33.467 31.823 0.089 0.000 1.056 310 V HN 0.698 nan 8.190 nan 0.000 0.436 311 E N 0.928 121.156 120.200 0.048 0.000 2.101 311 E HA 0.633 4.977 4.350 -0.009 0.000 0.260 311 E C -0.606 176.009 176.600 0.025 0.000 0.897 311 E CA -0.565 55.856 56.400 0.036 0.000 0.744 311 E CB 1.237 30.954 29.700 0.028 0.000 1.140 311 E HN 0.989 nan 8.360 nan 0.000 0.419 312 V N 5.658 125.590 119.914 0.029 0.000 2.521 312 V HA 0.244 4.358 4.120 -0.009 0.000 0.286 312 V C -1.590 174.508 176.094 0.007 0.000 1.034 312 V CA -1.164 61.144 62.300 0.015 0.000 1.045 312 V CB 1.007 32.844 31.823 0.024 0.000 0.974 312 V HN 0.755 nan 8.190 nan 0.000 0.480 313 P HA 0.177 nan 4.420 nan 0.000 0.269 313 P C -0.800 176.497 177.300 -0.004 0.000 1.215 313 P CA -0.539 62.557 63.100 -0.006 0.000 0.780 313 P CB 0.598 32.289 31.700 -0.014 0.000 0.898 314 K N 1.166 121.565 120.400 -0.000 0.000 2.102 314 K HA 0.292 4.606 4.320 -0.009 0.000 0.244 314 K C 0.520 177.118 176.600 -0.003 0.000 1.021 314 K CA -0.673 55.615 56.287 0.002 0.000 0.913 314 K CB -0.193 32.310 32.500 0.006 0.000 1.062 314 K HN 0.274 nan 8.250 nan 0.000 0.485 315 N N -0.908 117.791 118.700 -0.002 0.000 2.776 315 N HA -0.165 4.569 4.740 -0.009 0.000 0.250 315 N C -1.390 174.113 175.510 -0.011 0.000 1.112 315 N CA 0.545 53.592 53.050 -0.004 0.000 0.733 315 N CB -1.649 36.835 38.487 -0.004 0.000 1.097 315 N HN 0.537 nan 8.380 nan 0.000 0.558 316 L N 1.589 122.802 121.223 -0.015 0.000 2.278 316 L HA 0.340 4.675 4.340 -0.009 0.000 0.287 316 L C -1.289 175.566 176.870 -0.024 0.000 1.072 316 L CA -1.289 53.535 54.840 -0.027 0.000 0.819 316 L CB 0.518 42.555 42.059 -0.036 0.000 1.176 316 L HN -0.059 nan 8.230 nan 0.000 0.435 317 P HA 0.110 nan 4.420 nan 0.000 0.275 317 P C -0.428 176.855 177.300 -0.028 0.000 1.227 317 P CA -0.436 62.651 63.100 -0.021 0.000 0.781 317 P CB 1.516 33.204 31.700 -0.020 0.000 0.906 318 D N 0.794 121.182 120.400 -0.020 0.000 2.144 318 D HA 0.001 4.636 4.640 -0.009 0.000 0.200 318 D C 0.675 176.957 176.300 -0.031 0.000 0.978 318 D CA 1.416 55.401 54.000 -0.024 0.000 0.833 318 D CB 0.012 40.806 40.800 -0.009 0.000 0.961 318 D HN 0.346 nan 8.370 nan 0.000 0.470 319 L N -0.064 121.146 121.223 -0.023 0.000 2.350 319 L HA 0.382 4.716 4.340 -0.009 0.000 0.260 319 L C 0.196 177.052 176.870 -0.023 0.000 1.015 319 L CA -1.012 53.814 54.840 -0.024 0.000 0.821 319 L CB 2.430 44.482 42.059 -0.011 0.000 1.370 319 L HN -0.262 nan 8.230 nan 0.000 0.416 320 E N 0.675 120.860 120.200 -0.025 0.000 2.374 320 E HA 0.098 4.443 4.350 -0.009 0.000 0.260 320 E C -0.529 176.065 176.600 -0.011 0.000 1.101 320 E CA -0.547 55.840 56.400 -0.022 0.000 0.907 320 E CB 0.901 30.587 29.700 -0.024 0.000 1.014 320 E HN 0.295 nan 8.360 nan 0.000 0.427 321 K N 0.549 120.943 120.400 -0.009 0.000 2.473 321 K HA -0.105 4.210 4.320 -0.009 0.000 0.277 321 K C 0.707 177.310 176.600 0.004 0.000 1.052 321 K CA 1.139 57.425 56.287 -0.003 0.000 1.114 321 K CB -0.276 32.222 32.500 -0.004 0.000 0.869 321 K HN 0.747 nan 8.250 nan 0.000 0.481 322 G N 2.866 111.670 108.800 0.008 0.000 2.225 322 G HA2 -0.320 3.634 3.960 -0.009 0.000 0.254 322 G HA3 -0.320 3.634 3.960 -0.009 0.000 0.254 322 G C 0.318 175.230 174.900 0.019 0.000 0.988 322 G CA 0.052 45.161 45.100 0.015 0.000 0.625 322 G HN 0.801 nan 8.290 nan 0.000 0.527 323 C N 2.610 121.918 119.300 0.014 0.000 2.648 323 C HA 0.574 5.029 4.460 -0.009 0.000 0.415 323 C C 1.648 176.646 174.990 0.012 0.000 1.366 323 C CA -0.130 58.898 59.018 0.016 0.000 1.756 323 C CB -0.198 27.547 27.740 0.008 0.000 2.549 323 C HN 0.408 nan 8.230 nan 0.000 0.597 324 R N 4.118 124.625 120.500 0.012 0.000 2.480 324 R HA 0.093 4.428 4.340 -0.009 0.000 0.277 324 R C 1.620 177.915 176.300 -0.008 0.000 1.008 324 R CA -0.002 56.098 56.100 0.000 0.000 1.090 324 R CB -1.136 29.160 30.300 -0.007 0.000 1.234 324 R HN 0.906 nan 8.270 nan 0.000 0.549 325 C N 0.428 119.728 119.300 -0.001 0.000 2.398 325 C HA -0.146 4.309 4.460 -0.009 0.000 0.279 325 C C 2.691 177.686 174.990 0.009 0.000 1.250 325 C CA 1.716 60.734 59.018 0.000 0.000 1.786 325 C CB -1.087 26.656 27.740 0.006 0.000 2.018 325 C HN 0.682 nan 8.230 nan 0.000 0.494 326 G N -0.226 108.582 108.800 0.014 0.000 2.421 326 G HA2 -0.065 3.890 3.960 -0.009 0.000 0.216 326 G HA3 -0.065 3.890 3.960 -0.009 0.000 0.216 326 G C 1.887 176.799 174.900 0.020 0.000 1.171 326 G CA 1.056 46.173 45.100 0.027 0.000 0.775 326 G HN 0.637 nan 8.290 nan 0.000 0.543 327 A N 0.047 122.869 122.820 0.003 0.000 1.898 327 A HA 0.118 4.432 4.320 -0.009 0.000 0.216 327 A C 2.608 180.175 177.584 -0.028 0.000 1.181 327 A CA 1.764 53.795 52.037 -0.010 0.000 0.620 327 A CB -0.634 18.355 19.000 -0.018 0.000 0.819 327 A HN 0.255 nan 8.150 nan 0.000 0.442 328 V N 0.193 120.081 119.914 -0.043 0.000 2.332 328 V HA -0.268 3.846 4.120 -0.009 0.000 0.248 328 V C 2.515 178.584 176.094 -0.041 0.000 1.055 328 V CA 2.010 64.266 62.300 -0.073 0.000 1.038 328 V CB -0.787 30.978 31.823 -0.096 0.000 0.651 328 V HN 0.568 nan 8.190 nan 0.000 0.450 329 L N -0.747 120.478 121.223 0.004 0.000 2.275 329 L HA -0.102 4.232 4.340 -0.009 0.000 0.215 329 L C 2.558 179.448 176.870 0.034 0.000 1.119 329 L CA 1.289 56.158 54.840 0.047 0.000 0.790 329 L CB -0.414 41.705 42.059 0.100 0.000 0.919 329 L HN 0.222 nan 8.230 nan 0.000 0.443 330 R N -0.298 120.209 120.500 0.011 0.000 2.297 330 R HA 0.087 4.421 4.340 -0.009 0.000 0.197 330 R C 1.277 177.542 176.300 -0.058 0.000 0.943 330 R CA 0.583 56.679 56.100 -0.007 0.000 1.038 330 R CB 0.174 30.480 30.300 0.010 0.000 0.957 330 R HN 0.397 nan 8.270 nan 0.000 0.484 331 G N 0.807 109.564 108.800 -0.072 0.000 2.147 331 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.244 331 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.244 331 G C 0.494 175.352 174.900 -0.070 0.000 1.005 331 G CA 0.011 45.050 45.100 -0.101 0.000 0.713 331 G HN 0.291 nan 8.290 nan 0.000 0.515 332 L N -0.647 120.546 121.223 -0.050 0.000 2.585 332 L HA 0.598 4.932 4.340 -0.009 0.000 0.226 332 L C 1.266 178.111 176.870 -0.042 0.000 1.113 332 L CA 0.865 55.684 54.840 -0.034 0.000 0.876 332 L CB 0.091 42.139 42.059 -0.018 0.000 1.072 332 L HN 0.652 nan 8.230 nan 0.000 0.468 333 A N -0.014 122.767 122.820 -0.065 0.000 2.604 333 A HA 0.674 4.988 4.320 -0.009 0.000 0.295 333 A C -1.220 176.275 177.584 -0.148 0.000 1.067 333 A CA -0.512 51.475 52.037 -0.084 0.000 0.683 333 A CB 1.247 20.204 19.000 -0.072 0.000 1.281 333 A HN -0.023 nan 8.150 nan 0.000 0.407 334 L N 1.758 122.868 121.223 -0.189 0.000 2.352 334 L HA 0.453 4.787 4.340 -0.009 0.000 0.269 334 L C -1.264 175.307 176.870 -0.499 0.000 1.034 334 L CA -2.237 52.377 54.840 -0.376 0.000 0.806 334 L CB 1.754 43.658 42.059 -0.258 0.000 1.244 334 L HN 0.546 nan 8.230 nan 0.000 0.447 335 P HA -0.163 nan 4.420 nan 0.000 0.217 335 P C 1.253 178.064 177.300 -0.815 0.000 1.148 335 P CA 1.417 64.023 63.100 -0.823 0.000 0.828 335 P CB -0.246 30.793 31.700 -1.100 0.000 0.783 336 T N -3.799 110.357 114.554 -0.664 0.000 3.051 336 T HA -0.085 4.260 4.350 -0.009 0.000 0.269 336 T C 1.248 175.897 174.700 -0.084 0.000 1.127 336 T CA 0.941 62.879 62.100 -0.271 0.000 1.107 336 T CB -0.706 68.154 68.868 -0.013 0.000 0.898 336 T HN 0.079 nan 8.240 nan 0.000 0.517 337 D N 0.405 120.731 120.400 -0.124 0.000 2.349 337 D HA 0.090 4.725 4.640 -0.009 0.000 0.215 337 D C 0.612 176.901 176.300 -0.019 0.000 1.016 337 D CA 0.073 54.043 54.000 -0.049 0.000 0.870 337 D CB -0.098 40.665 40.800 -0.061 0.000 0.917 337 D HN 0.448 nan 8.370 nan 0.000 0.524 338 C N 3.417 122.705 119.300 -0.020 0.000 2.394 338 C HA 0.229 4.684 4.460 -0.009 0.000 0.362 338 C C -0.871 174.189 174.990 0.116 0.000 1.268 338 C CA -1.825 57.219 59.018 0.044 0.000 1.828 338 C CB 0.734 28.505 27.740 0.052 0.000 2.442 338 C HN 0.115 nan 8.230 nan 0.000 0.549 339 P HA -0.090 nan 4.420 nan 0.000 0.228 339 P C 1.010 178.375 177.300 0.109 0.000 1.151 339 P CA 1.360 64.516 63.100 0.093 0.000 0.770 339 P CB 0.103 31.838 31.700 0.059 0.000 0.786 340 L N -2.498 118.800 121.223 0.124 0.000 2.513 340 L HA 0.190 4.524 4.340 -0.009 0.000 0.222 340 L C 1.215 178.179 176.870 0.157 0.000 1.096 340 L CA -0.403 54.506 54.840 0.115 0.000 0.857 340 L CB -0.573 41.538 42.059 0.087 0.000 1.026 340 L HN -0.142 nan 8.230 nan 0.000 0.469 341 F N 2.408 122.397 119.950 0.065 0.000 2.539 341 F HA 0.217 4.738 4.527 -0.009 0.000 0.393 341 F C 1.359 177.251 175.800 0.154 0.000 1.032 341 F CA 0.792 58.853 58.000 0.102 0.000 1.120 341 F CB -0.041 39.017 39.000 0.096 0.000 1.014 341 F HN 0.223 nan 8.300 nan 0.000 0.546 342 G N 2.517 111.091 108.800 -0.377 0.000 2.184 342 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.264 342 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.264 342 G C 0.644 175.538 174.900 -0.010 0.000 0.975 342 G CA 0.857 45.844 45.100 -0.189 0.000 0.642 342 G HN 1.046 nan 8.290 nan 0.000 0.536 343 K N -0.614 119.804 120.400 0.029 0.000 2.786 343 K HA 0.579 4.893 4.320 -0.009 0.000 0.224 343 K C 2.568 179.242 176.600 0.123 0.000 1.089 343 K CA 1.877 58.207 56.287 0.070 0.000 1.162 343 K CB -1.186 31.352 32.500 0.063 0.000 1.585 343 K HN 0.991 nan 8.250 nan 0.000 0.466 344 T N -2.377 112.236 114.554 0.098 0.000 3.043 344 T HA 0.103 4.448 4.350 -0.009 0.000 0.263 344 T C 1.020 175.844 174.700 0.207 0.000 1.094 344 T CA 0.701 62.866 62.100 0.108 0.000 1.127 344 T CB -0.778 68.114 68.868 0.040 0.000 0.905 344 T HN 0.453 nan 8.240 nan 0.000 0.490 345 C N 3.739 123.102 119.300 0.106 0.000 2.281 345 C HA 0.808 5.263 4.460 -0.009 0.000 0.323 345 C C 0.311 175.181 174.990 -0.201 0.000 1.270 345 C CA -0.025 59.000 59.018 0.012 0.000 1.559 345 C CB -0.429 27.329 27.740 0.030 0.000 2.239 345 C HN 0.770 nan 8.230 nan 0.000 0.488 346 T N 3.419 117.706 114.554 -0.444 0.000 2.787 346 T HA 0.546 4.890 4.350 -0.009 0.000 0.297 346 T C -2.562 171.747 174.700 -0.651 0.000 1.221 346 T CA -1.068 60.566 62.100 -0.777 0.000 1.006 346 T CB 1.473 69.798 68.868 -0.904 0.000 1.328 346 T HN 0.164 nan 8.240 nan 0.000 0.509 347 P HA 0.018 nan 4.420 nan 0.000 0.217 347 P C 2.038 179.171 177.300 -0.279 0.000 1.150 347 P CA 2.031 64.909 63.100 -0.371 0.000 0.832 347 P CB -0.149 31.370 31.700 -0.301 0.000 0.787 348 R N 0.409 120.702 120.500 -0.345 0.000 2.070 348 R HA -0.146 4.188 4.340 -0.009 0.000 0.233 348 R C 1.129 177.342 176.300 -0.144 0.000 1.137 348 R CA 2.130 58.107 56.100 -0.205 0.000 0.945 348 R CB -2.271 27.932 30.300 -0.162 0.000 0.845 348 R HN 0.567 nan 8.270 nan 0.000 0.430 349 H N -1.579 117.428 119.070 -0.105 0.000 2.675 349 H HA 0.528 5.078 4.556 -0.010 0.000 0.258 349 H C -2.933 172.335 175.328 -0.100 0.000 1.271 349 H CA -3.081 52.914 56.048 -0.088 0.000 1.462 349 H CB 0.805 30.525 29.762 -0.069 0.000 1.467 349 H HN 0.220 nan 8.280 nan 0.000 0.501 350 P HA -0.001 nan 4.420 nan 0.000 0.280 350 P C 0.405 177.691 177.300 -0.023 0.000 1.244 350 P CA -0.446 62.609 63.100 -0.074 0.000 0.784 350 P CB 2.918 34.562 31.700 -0.093 0.000 0.913 351 V N 2.636 122.544 119.914 -0.010 0.000 2.581 351 V HA 0.181 4.295 4.120 -0.009 0.000 0.240 351 V C 1.436 177.518 176.094 -0.021 0.000 1.054 351 V CA 1.764 64.062 62.300 -0.004 0.000 1.076 351 V CB -0.534 31.300 31.823 0.018 0.000 0.748 351 V HN 0.741 nan 8.190 nan 0.000 0.474 352 G N -0.445 108.346 108.800 -0.016 0.000 2.537 352 G HA2 0.468 4.423 3.960 -0.009 0.000 0.323 352 G HA3 0.468 4.423 3.960 -0.009 0.000 0.323 352 G C -1.837 173.042 174.900 -0.035 0.000 1.207 352 G CA -0.725 44.361 45.100 -0.022 0.000 0.976 352 G HN 0.103 nan 8.290 nan 0.000 0.487 353 P HA -0.054 nan 4.420 nan 0.000 0.217 353 P C 1.684 178.964 177.300 -0.033 0.000 1.150 353 P CA 0.875 63.944 63.100 -0.052 0.000 0.832 353 P CB 0.111 31.777 31.700 -0.056 0.000 0.787 354 C N -1.063 118.233 119.300 -0.008 0.000 2.430 354 C HA 0.051 4.505 4.460 -0.009 0.000 0.288 354 C C 2.650 177.661 174.990 0.034 0.000 1.448 354 C CA 0.560 59.588 59.018 0.016 0.000 1.784 354 C CB -1.955 25.797 27.740 0.021 0.000 1.776 354 C HN 0.209 nan 8.230 nan 0.000 0.547 355 M N -0.180 119.431 119.600 0.017 0.000 2.501 355 M HA 0.135 4.609 4.480 -0.009 0.000 0.261 355 M C 1.698 177.985 176.300 -0.022 0.000 1.129 355 M CA 1.423 56.732 55.300 0.015 0.000 1.126 355 M CB -0.192 32.395 32.600 -0.021 0.000 1.359 355 M HN 0.097 nan 8.290 nan 0.000 0.471 356 V N -0.169 119.720 119.914 -0.042 0.000 2.500 356 V HA 0.230 4.345 4.120 -0.009 0.000 0.243 356 V C 1.521 177.556 176.094 -0.098 0.000 1.039 356 V CA 0.916 63.175 62.300 -0.067 0.000 1.053 356 V CB -1.214 30.554 31.823 -0.093 0.000 0.695 356 V HN 0.560 nan 8.190 nan 0.000 0.463 357 S N -1.134 114.507 115.700 -0.098 0.000 2.560 357 S HA 0.157 4.621 4.470 -0.009 0.000 0.284 357 S C 0.735 175.329 174.600 -0.009 0.000 1.327 357 S CA -0.033 58.078 58.200 -0.149 0.000 1.055 357 S CB -0.402 62.745 63.200 -0.088 0.000 0.868 357 S HN 0.419 nan 8.310 nan 0.000 0.506 358 Y N 0.272 120.573 120.300 0.002 0.000 2.274 358 Y HA -0.105 4.439 4.550 -0.010 0.000 0.290 358 Y C 1.999 177.911 175.900 0.021 0.000 1.145 358 Y CA 0.612 58.713 58.100 0.002 0.000 1.203 358 Y CB 0.278 38.724 38.460 -0.023 0.000 0.984 358 Y HN 0.659 nan 8.280 nan 0.000 0.533 359 E N 0.470 120.761 120.200 0.152 0.000 2.489 359 E HA 0.056 4.400 4.350 -0.009 0.000 0.193 359 E C 0.982 177.666 176.600 0.139 0.000 1.057 359 E CA 0.179 56.657 56.400 0.130 0.000 0.866 359 E CB -0.141 29.612 29.700 0.088 0.000 0.916 359 E HN 0.296 nan 8.360 nan 0.000 0.500 360 G N 1.405 110.274 108.800 0.115 0.000 2.313 360 G HA2 0.040 3.994 3.960 -0.009 0.000 0.250 360 G HA3 0.040 3.994 3.960 -0.009 0.000 0.250 360 G C 0.944 175.935 174.900 0.150 0.000 1.281 360 G CA -0.090 45.074 45.100 0.108 0.000 0.917 360 G HN -0.075 nan 8.290 nan 0.000 0.501 361 T N 2.104 116.734 114.554 0.128 0.000 2.720 361 T HA -0.234 4.110 4.350 -0.009 0.000 0.268 361 T C 2.479 177.246 174.700 0.111 0.000 1.037 361 T CA 1.732 63.907 62.100 0.126 0.000 1.144 361 T CB -0.226 68.643 68.868 0.001 0.000 0.864 361 T HN 0.623 nan 8.240 nan 0.000 0.444 362 C N 1.401 120.739 119.300 0.063 0.000 2.440 362 C HA -0.018 4.436 4.460 -0.009 0.000 0.278 362 C C 2.873 178.087 174.990 0.372 0.000 1.295 362 C CA 0.311 59.429 59.018 0.167 0.000 1.738 362 C CB -0.989 26.847 27.740 0.161 0.000 1.987 362 C HN 0.535 nan 8.230 nan 0.000 0.492 363 Q N 1.054 121.003 119.800 0.249 0.000 2.119 363 Q HA -0.086 4.249 4.340 -0.009 0.000 0.201 363 Q C 2.059 178.231 176.000 0.286 0.000 0.972 363 Q CA 1.646 57.587 55.803 0.230 0.000 0.847 363 Q CB -0.333 28.494 28.738 0.149 0.000 0.903 363 Q HN 0.687 nan 8.270 nan 0.000 0.433 364 I N 0.104 120.859 120.570 0.309 0.000 2.179 364 I HA -0.265 3.900 4.170 -0.009 0.000 0.242 364 I C 2.051 178.447 176.117 0.465 0.000 1.088 364 I CA 0.965 62.473 61.300 0.348 0.000 1.357 364 I CB -0.377 37.861 38.000 0.397 0.000 1.051 364 I HN 0.087 nan 8.210 nan 0.000 0.409 365 F N 0.001 120.113 119.950 0.268 0.000 2.171 365 F HA -0.260 4.261 4.527 -0.010 0.000 0.300 365 F C 2.431 178.458 175.800 0.378 0.000 1.090 365 F CA 1.501 59.669 58.000 0.279 0.000 1.293 365 F CB -0.899 38.171 39.000 0.118 0.000 1.013 365 F HN 0.031 nan 8.300 nan 0.000 0.486 366 Y N 0.624 121.226 120.300 0.503 0.000 2.184 366 Y HA -0.215 4.329 4.550 -0.009 0.000 0.290 366 Y C 2.637 178.583 175.900 0.077 0.000 1.129 366 Y CA 2.025 60.285 58.100 0.266 0.000 1.144 366 Y CB -0.390 38.150 38.460 0.132 0.000 0.995 366 Y HN -0.058 nan 8.280 nan 0.000 0.513 367 K N -0.558 119.948 120.400 0.176 0.000 2.089 367 K HA -0.261 4.053 4.320 -0.009 0.000 0.210 367 K C 0.972 177.382 176.600 -0.316 0.000 1.048 367 K CA 2.075 58.283 56.287 -0.133 0.000 0.926 367 K CB -0.529 31.771 32.500 -0.334 0.000 0.714 367 K HN 0.464 nan 8.250 nan 0.000 0.448 368 Y N -0.031 120.288 120.300 0.031 0.000 2.495 368 Y HA 0.194 4.739 4.550 -0.009 0.000 0.293 368 Y C 1.029 176.884 175.900 -0.075 0.000 1.186 368 Y CA 0.015 58.089 58.100 -0.044 0.000 1.266 368 Y CB 0.671 39.079 38.460 -0.088 0.000 1.101 368 Y HN 0.329 nan 8.280 nan 0.000 0.517 369 G N 0.861 109.657 108.800 -0.007 0.000 2.305 369 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.287 369 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.287 369 G C -0.052 174.832 174.900 -0.027 0.000 1.036 369 G CA 0.185 45.239 45.100 -0.078 0.000 0.887 369 G HN 0.164 nan 8.290 nan 0.000 0.505 370 V N 0.830 120.760 119.914 0.028 0.000 2.434 370 V HA 0.106 4.221 4.120 -0.009 0.000 0.281 370 V C 1.896 178.063 176.094 0.121 0.000 1.005 370 V CA 0.788 63.097 62.300 0.016 0.000 1.089 370 V CB 0.797 32.548 31.823 -0.120 0.000 0.978 370 V HN 0.413 nan 8.190 nan 0.000 0.474 371 L N 5.401 126.661 121.223 0.062 0.000 2.307 371 L HA 0.194 4.528 4.340 -0.009 0.000 0.211 371 L C 1.893 178.831 176.870 0.113 0.000 1.099 371 L CA 0.584 55.470 54.840 0.077 0.000 0.816 371 L CB -0.701 41.374 42.059 0.027 0.000 0.952 371 L HN 0.646 nan 8.230 nan 0.000 0.455 372 F N 0.000 120.005 119.950 0.092 0.000 2.286 372 F HA 0.000 4.521 4.527 -0.009 0.000 0.279 372 F CA 0.000 58.054 58.000 0.090 0.000 1.383 372 F CB 0.000 39.057 39.000 0.096 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574