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 3oic_1_D DATA FIRST_RESID 4 DATA SEQUENCE NKCALVTGSS RGVGKAAAIR LAENGYNIVI NYARSKKAAL ETAEEIEKLG DATA SEQUENCE VKVLVVKANV GQPAKIKEMF QQIDETFGRL DVFVNNAASG VLRPVMELEE DATA SEQUENCE THWDWTMNIN AKALLFCAQE AAKLMEKNGG GHIVSISSLG SIRYLENYTT DATA SEQUENCE VGVSKAALEA LTRYLAVELS PKQIIVNAVS GGAIDTDALK HFPNREDLLE DATA SEQUENCE DARQNTPAGR MVEIKDMVDT VEFLVSSKAD MIRGQTIIVD GGRSLLVLEH DATA SEQUENCE HH 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.443 175.510 -0.111 0.000 1.280 4 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 4 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 5 K N 0.266 120.563 120.400 -0.173 0.000 2.102 5 K HA 0.628 4.948 4.320 -0.000 0.000 0.244 5 K C -0.314 176.273 176.600 -0.022 0.000 1.021 5 K CA -0.348 55.878 56.287 -0.102 0.000 0.913 5 K CB 0.706 33.101 32.500 -0.176 0.000 1.062 5 K HN 0.552 nan 8.250 nan 0.000 0.485 6 C N 0.734 120.091 119.300 0.095 0.000 2.547 6 C HA 0.883 5.343 4.460 -0.000 0.000 0.313 6 C C -1.277 173.773 174.990 0.099 0.000 1.191 6 C CA -0.390 58.617 59.018 -0.018 0.000 1.474 6 C CB 0.330 27.976 27.740 -0.156 0.000 2.081 6 C HN 0.747 nan 8.230 nan 0.000 0.476 7 A N 6.024 128.851 122.820 0.012 0.000 2.374 7 A HA 0.742 5.062 4.320 -0.000 0.000 0.305 7 A C -1.445 176.158 177.584 0.032 0.000 1.053 7 A CA -0.472 51.544 52.037 -0.035 0.000 0.726 7 A CB 1.150 19.980 19.000 -0.283 0.000 1.229 7 A HN 1.123 nan 8.150 nan 0.000 0.431 8 L N 3.112 124.408 121.223 0.121 0.000 2.317 8 L HA 0.807 5.147 4.340 -0.000 0.000 0.281 8 L C -1.434 175.575 176.870 0.231 0.000 1.024 8 L CA -0.693 54.247 54.840 0.166 0.000 0.810 8 L CB 1.734 43.898 42.059 0.175 0.000 1.240 8 L HN 0.485 nan 8.230 nan 0.000 0.427 9 V N 2.638 122.650 119.914 0.163 0.000 2.569 9 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 9 V C 0.133 176.310 176.094 0.139 0.000 1.044 9 V CA -0.635 61.743 62.300 0.130 0.000 0.874 9 V CB 2.136 33.991 31.823 0.053 0.000 1.002 9 V HN 0.901 nan 8.190 nan 0.000 0.424 10 T N 0.377 115.030 114.554 0.165 0.000 2.899 10 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 10 T C 1.094 175.851 174.700 0.095 0.000 1.004 10 T CA 0.184 62.370 62.100 0.142 0.000 1.043 10 T CB 1.406 70.389 68.868 0.192 0.000 1.013 10 T HN 1.938 nan 8.240 nan 0.000 0.518 11 G N 1.173 110.027 108.800 0.090 0.000 2.395 11 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.300 11 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.300 11 G C 0.488 175.439 174.900 0.085 0.000 0.998 11 G CA 0.329 45.482 45.100 0.087 0.000 1.046 11 G HN 1.493 nan 8.290 nan 0.000 0.513 12 S N -1.079 114.678 115.700 0.095 0.000 2.582 12 S HA 0.334 4.804 4.470 -0.000 0.000 0.234 12 S C 2.013 176.659 174.600 0.077 0.000 0.961 12 S CA 0.771 59.017 58.200 0.078 0.000 0.953 12 S CB 0.551 63.793 63.200 0.071 0.000 0.800 12 S HN 1.282 nan 8.310 nan 0.000 0.471 13 S N 1.206 116.961 115.700 0.092 0.000 2.436 13 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 13 S C 0.775 175.401 174.600 0.042 0.000 1.014 13 S CA -0.234 58.002 58.200 0.061 0.000 0.950 13 S CB -0.066 63.170 63.200 0.059 0.000 0.784 13 S HN 0.540 nan 8.310 nan 0.000 0.504 14 R N -0.789 119.743 120.500 0.054 0.000 2.764 14 R HA 0.580 4.920 4.340 -0.000 0.000 0.270 14 R C 0.538 176.869 176.300 0.052 0.000 1.014 14 R CA -0.335 55.796 56.100 0.052 0.000 0.904 14 R CB 1.275 31.614 30.300 0.065 0.000 1.236 14 R HN 0.324 nan 8.270 nan 0.000 0.466 15 G N 0.299 109.129 108.800 0.050 0.000 2.547 15 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.271 15 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.271 15 G C 0.622 175.543 174.900 0.034 0.000 1.209 15 G CA 0.092 45.219 45.100 0.044 0.000 0.959 15 G HN 0.492 nan 8.290 nan 0.000 0.563 16 V N 1.655 121.587 119.914 0.030 0.000 2.343 16 V HA 0.102 4.222 4.120 -0.000 0.000 0.247 16 V C 2.958 179.064 176.094 0.019 0.000 1.051 16 V CA 3.409 65.722 62.300 0.022 0.000 1.036 16 V CB -1.020 30.814 31.823 0.018 0.000 0.654 16 V HN 1.765 nan 8.190 nan 0.000 0.451 17 G N -0.757 108.058 108.800 0.026 0.000 2.422 17 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 17 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 17 G C 1.612 176.530 174.900 0.030 0.000 1.146 17 G CA 1.052 46.168 45.100 0.027 0.000 0.769 17 G HN 0.554 nan 8.290 nan 0.000 0.547 18 K N 0.596 121.017 120.400 0.035 0.000 2.002 18 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 18 K C 2.762 179.376 176.600 0.024 0.000 1.048 18 K CA 1.417 57.724 56.287 0.032 0.000 0.930 18 K CB -0.383 32.137 32.500 0.033 0.000 0.714 18 K HN 0.176 nan 8.250 nan 0.000 0.438 19 A N 0.767 123.600 122.820 0.021 0.000 1.972 19 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 19 A C 2.254 179.843 177.584 0.010 0.000 1.169 19 A CA 1.820 53.867 52.037 0.017 0.000 0.635 19 A CB -0.676 18.334 19.000 0.017 0.000 0.810 19 A HN 0.526 nan 8.150 nan 0.000 0.446 20 A N -0.278 122.545 122.820 0.004 0.000 1.929 20 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 20 A C 2.466 180.039 177.584 -0.018 0.000 1.176 20 A CA 1.658 53.688 52.037 -0.012 0.000 0.628 20 A CB -0.880 18.107 19.000 -0.022 0.000 0.816 20 A HN 0.960 nan 8.150 nan 0.000 0.444 21 A N 0.200 123.018 122.820 -0.003 0.000 1.902 21 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 21 A C 2.101 179.690 177.584 0.009 0.000 1.181 21 A CA 1.519 53.557 52.037 0.001 0.000 0.623 21 A CB -0.620 18.394 19.000 0.023 0.000 0.818 21 A HN 0.488 nan 8.150 nan 0.000 0.443 22 I N -1.222 119.357 120.570 0.016 0.000 2.127 22 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 22 I C 2.701 178.832 176.117 0.023 0.000 1.075 22 I CA 1.836 63.149 61.300 0.022 0.000 1.334 22 I CB -0.280 37.733 38.000 0.021 0.000 1.040 22 I HN 0.268 nan 8.210 nan 0.000 0.405 23 R N 1.144 121.654 120.500 0.016 0.000 2.091 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 23 R C 2.123 178.441 176.300 0.029 0.000 1.136 23 R CA 1.684 57.796 56.100 0.019 0.000 0.959 23 R CB -0.538 29.768 30.300 0.010 0.000 0.856 23 R HN 0.298 nan 8.270 nan 0.000 0.437 24 L N -0.651 120.573 121.223 0.001 0.000 2.109 24 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 24 L C 2.473 179.438 176.870 0.158 0.000 1.086 24 L CA 1.123 55.966 54.840 0.006 0.000 0.760 24 L CB -0.550 41.380 42.059 -0.216 0.000 0.910 24 L HN 0.293 nan 8.230 nan 0.000 0.437 25 A N 0.193 123.067 122.820 0.090 0.000 1.908 25 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 25 A C 2.154 179.785 177.584 0.080 0.000 1.181 25 A CA 1.889 53.980 52.037 0.090 0.000 0.627 25 A CB -0.498 18.535 19.000 0.054 0.000 0.818 25 A HN 0.472 nan 8.150 nan 0.000 0.445 26 E N -0.309 119.930 120.200 0.065 0.000 2.204 26 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 26 E C 1.086 177.722 176.600 0.060 0.000 0.990 26 E CA 1.227 57.658 56.400 0.051 0.000 0.821 26 E CB -0.234 29.491 29.700 0.040 0.000 0.750 26 E HN 0.673 nan 8.360 nan 0.000 0.477 27 N N -0.630 118.133 118.700 0.106 0.000 2.449 27 N HA 0.056 4.795 4.740 -0.000 0.000 0.191 27 N C 0.490 176.022 175.510 0.037 0.000 1.161 27 N CA 0.701 53.816 53.050 0.108 0.000 0.863 27 N CB 1.040 39.653 38.487 0.210 0.000 0.980 27 N HN 0.231 nan 8.380 nan 0.000 0.458 28 G N -0.782 108.039 108.800 0.035 0.000 2.132 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.234 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.234 28 G C -0.579 174.226 174.900 -0.157 0.000 0.989 28 G CA -0.406 44.653 45.100 -0.067 0.000 0.676 28 G HN 0.306 nan 8.290 nan 0.000 0.522 29 Y N 0.814 121.080 120.300 -0.057 0.000 2.310 29 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 29 Y C 1.163 176.989 175.900 -0.124 0.000 1.151 29 Y CA -0.538 57.507 58.100 -0.091 0.000 1.195 29 Y CB 0.695 39.108 38.460 -0.078 0.000 1.210 29 Y HN 0.239 nan 8.280 nan 0.000 0.483 30 N N 2.046 120.706 118.700 -0.066 0.000 2.479 30 N HA 0.276 5.016 4.740 -0.000 0.000 0.257 30 N C -1.371 174.021 175.510 -0.196 0.000 1.232 30 N CA -0.235 52.672 53.050 -0.238 0.000 0.920 30 N CB 0.465 38.532 38.487 -0.699 0.000 1.105 30 N HN 0.281 nan 8.380 nan 0.000 0.444 31 I N 1.487 122.002 120.570 -0.092 0.000 2.509 31 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 31 I C -0.584 175.606 176.117 0.121 0.000 1.020 31 I CA -0.886 60.421 61.300 0.012 0.000 1.088 31 I CB 1.894 39.922 38.000 0.047 0.000 1.267 31 I HN 0.196 nan 8.210 nan 0.000 0.430 32 V N 6.346 126.340 119.914 0.133 0.000 2.350 32 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 32 V C 0.154 176.314 176.094 0.110 0.000 1.028 32 V CA -0.655 61.746 62.300 0.168 0.000 0.860 32 V CB 1.078 32.989 31.823 0.148 0.000 0.990 32 V HN 0.334 nan 8.190 nan 0.000 0.453 33 I N 4.477 125.116 120.570 0.116 0.000 2.337 33 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 33 I C 0.289 176.485 176.117 0.131 0.000 1.046 33 I CA 0.202 61.571 61.300 0.115 0.000 1.324 33 I CB 0.788 38.856 38.000 0.114 0.000 1.409 33 I HN 0.734 nan 8.210 nan 0.000 0.494 34 N N 7.320 126.087 118.700 0.111 0.000 2.421 34 N HA 0.422 5.162 4.740 -0.000 0.000 0.285 34 N C -1.060 174.539 175.510 0.149 0.000 1.027 34 N CA -0.440 52.656 53.050 0.077 0.000 0.918 34 N CB 1.011 39.508 38.487 0.017 0.000 1.152 34 N HN 0.413 nan 8.380 nan 0.000 0.485 35 Y N 0.868 121.179 120.300 0.018 0.000 2.536 35 Y HA 0.774 5.324 4.550 -0.000 0.000 0.347 35 Y C 0.235 176.148 175.900 0.021 0.000 1.000 35 Y CA -1.061 57.052 58.100 0.022 0.000 1.051 35 Y CB 1.329 39.800 38.460 0.018 0.000 1.259 35 Y HN 0.420 nan 8.280 nan 0.000 0.468 36 A N 2.790 125.644 122.820 0.057 0.000 1.901 36 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 36 A C 1.844 179.460 177.584 0.052 0.000 1.208 36 A CA 0.937 52.962 52.037 -0.020 0.000 0.644 36 A CB -0.208 18.815 19.000 0.039 0.000 0.863 36 A HN 0.894 nan 8.150 nan 0.000 0.454 37 R N -0.859 119.789 120.500 0.246 0.000 2.502 37 R HA 0.184 4.524 4.340 -0.000 0.000 0.174 37 R C 0.242 176.694 176.300 0.254 0.000 1.201 37 R CA 0.750 56.966 56.100 0.194 0.000 1.151 37 R CB -0.350 30.013 30.300 0.105 0.000 1.202 37 R HN 0.339 nan 8.270 nan 0.000 0.509 38 S N 1.309 117.120 115.700 0.186 0.000 2.422 38 S HA 0.360 4.830 4.470 -0.000 0.000 0.308 38 S C 0.346 174.795 174.600 -0.252 0.000 1.097 38 S CA -0.894 57.314 58.200 0.013 0.000 1.099 38 S CB 2.511 65.700 63.200 -0.019 0.000 0.976 38 S HN 0.212 nan 8.310 nan 0.000 0.471 39 K N 2.248 122.466 120.400 -0.303 0.000 2.103 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 39 K C 2.047 178.407 176.600 -0.399 0.000 1.048 39 K CA 1.270 57.218 56.287 -0.565 0.000 0.930 39 K CB -0.082 32.289 32.500 -0.215 0.000 0.716 39 K HN 0.661 nan 8.250 nan 0.000 0.444 40 K N 0.290 120.560 120.400 -0.216 0.000 2.025 40 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 40 K C 2.053 178.572 176.600 -0.135 0.000 1.049 40 K CA 1.087 57.289 56.287 -0.141 0.000 0.933 40 K CB -0.088 32.360 32.500 -0.087 0.000 0.714 40 K HN 0.104 nan 8.250 nan 0.000 0.438 41 A N 1.243 123.985 122.820 -0.131 0.000 1.892 41 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 41 A C 2.321 179.843 177.584 -0.104 0.000 1.188 41 A CA 2.213 54.196 52.037 -0.090 0.000 0.631 41 A CB -0.871 18.094 19.000 -0.058 0.000 0.822 41 A HN 0.498 nan 8.150 nan 0.000 0.447 42 A N -0.500 122.200 122.820 -0.200 0.000 1.898 42 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 42 A C 2.180 179.687 177.584 -0.128 0.000 1.181 42 A CA 1.370 53.296 52.037 -0.184 0.000 0.620 42 A CB -0.558 18.188 19.000 -0.423 0.000 0.819 42 A HN 0.476 nan 8.150 nan 0.000 0.442 43 L N -0.692 120.433 121.223 -0.163 0.000 2.017 43 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 43 L C 2.619 179.457 176.870 -0.052 0.000 1.073 43 L CA 1.731 56.517 54.840 -0.091 0.000 0.745 43 L CB -0.768 41.234 42.059 -0.095 0.000 0.894 43 L HN 0.462 nan 8.230 nan 0.000 0.432 44 E N -0.307 119.860 120.200 -0.055 0.000 2.085 44 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 44 E C 2.118 178.709 176.600 -0.015 0.000 0.994 44 E CA 1.936 58.318 56.400 -0.031 0.000 0.801 44 E CB -0.134 29.548 29.700 -0.030 0.000 0.743 44 E HN 0.471 nan 8.360 nan 0.000 0.453 45 T N 0.689 115.234 114.554 -0.015 0.000 2.777 45 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 45 T C 1.962 176.670 174.700 0.014 0.000 1.040 45 T CA 1.097 63.200 62.100 0.004 0.000 1.141 45 T CB -0.191 68.683 68.868 0.011 0.000 0.868 45 T HN 0.250 nan 8.240 nan 0.000 0.444 46 A N 1.819 124.646 122.820 0.011 0.000 1.908 46 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 46 A C 2.283 179.882 177.584 0.025 0.000 1.181 46 A CA 1.939 53.992 52.037 0.027 0.000 0.627 46 A CB -0.568 18.448 19.000 0.026 0.000 0.818 46 A HN 0.663 nan 8.150 nan 0.000 0.445 47 E N 0.299 120.506 120.200 0.012 0.000 2.072 47 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 47 E C 1.716 178.324 176.600 0.015 0.000 0.985 47 E CA 1.414 57.821 56.400 0.012 0.000 0.801 47 E CB -0.326 29.375 29.700 0.002 0.000 0.750 47 E HN 0.745 nan 8.360 nan 0.000 0.452 48 E N 1.348 121.555 120.200 0.013 0.000 2.085 48 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 48 E C 2.417 179.030 176.600 0.021 0.000 0.994 48 E CA 1.767 58.176 56.400 0.015 0.000 0.801 48 E CB -0.443 29.264 29.700 0.013 0.000 0.743 48 E HN 0.577 nan 8.360 nan 0.000 0.453 49 I N -0.790 119.796 120.570 0.027 0.000 2.353 49 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 49 I C 1.901 178.040 176.117 0.036 0.000 1.119 49 I CA 1.362 62.682 61.300 0.033 0.000 1.417 49 I CB -0.466 37.558 38.000 0.040 0.000 1.078 49 I HN -0.027 nan 8.210 nan 0.000 0.421 50 E N 1.814 122.037 120.200 0.038 0.000 2.085 50 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 50 E C 2.030 178.648 176.600 0.030 0.000 0.994 50 E CA 1.537 57.960 56.400 0.038 0.000 0.801 50 E CB -0.058 29.664 29.700 0.036 0.000 0.743 50 E HN 0.460 nan 8.360 nan 0.000 0.453 51 K N 0.033 120.447 120.400 0.024 0.000 2.442 51 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 51 K C 1.417 178.029 176.600 0.019 0.000 1.044 51 K CA 0.604 56.902 56.287 0.019 0.000 0.941 51 K CB 0.085 32.594 32.500 0.015 0.000 0.759 51 K HN 0.165 nan 8.250 nan 0.000 0.472 52 L N -1.196 120.040 121.223 0.023 0.000 2.567 52 L HA 0.166 4.506 4.340 -0.000 0.000 0.225 52 L C 0.921 177.803 176.870 0.021 0.000 1.119 52 L CA 0.197 55.050 54.840 0.022 0.000 0.871 52 L CB 0.291 42.365 42.059 0.025 0.000 1.036 52 L HN 0.301 nan 8.230 nan 0.000 0.459 53 G N 1.248 110.062 108.800 0.023 0.000 2.207 53 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 53 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 53 G C -0.098 174.816 174.900 0.023 0.000 1.053 53 G CA 0.049 45.162 45.100 0.021 0.000 0.764 53 G HN 0.229 nan 8.290 nan 0.000 0.495 54 V N -4.037 115.896 119.914 0.032 0.000 3.074 54 V HA 0.935 5.055 4.120 -0.000 0.000 0.314 54 V C 0.050 176.181 176.094 0.063 0.000 1.117 54 V CA -1.829 60.490 62.300 0.032 0.000 1.014 54 V CB 2.047 33.883 31.823 0.021 0.000 1.057 54 V HN 0.181 nan 8.190 nan 0.000 0.438 55 K N 1.249 121.704 120.400 0.092 0.000 2.098 55 K HA 0.788 5.108 4.320 -0.000 0.000 0.257 55 K C -0.802 175.945 176.600 0.244 0.000 0.999 55 K CA -0.434 55.968 56.287 0.192 0.000 0.924 55 K CB 1.948 34.656 32.500 0.346 0.000 1.028 55 K HN 0.679 nan 8.250 nan 0.000 0.466 56 V N 1.711 121.792 119.914 0.278 0.000 2.971 56 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 56 V C -0.829 175.412 176.094 0.246 0.000 1.130 56 V CA -1.051 61.407 62.300 0.264 0.000 0.964 56 V CB 2.582 34.488 31.823 0.139 0.000 1.029 56 V HN 0.598 nan 8.190 nan 0.000 0.427 57 L N 3.395 124.762 121.223 0.240 0.000 2.438 57 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 57 L C -1.510 175.428 176.870 0.113 0.000 0.972 57 L CA -0.551 54.358 54.840 0.116 0.000 0.831 57 L CB 2.099 44.202 42.059 0.073 0.000 1.273 57 L HN 0.513 nan 8.230 nan 0.000 0.405 58 V N 5.351 125.317 119.914 0.086 0.000 2.398 58 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 58 V C -0.147 176.020 176.094 0.122 0.000 1.026 58 V CA -0.535 61.842 62.300 0.128 0.000 0.868 58 V CB 1.761 33.661 31.823 0.128 0.000 0.982 58 V HN 0.548 nan 8.190 nan 0.000 0.443 59 V N 2.167 122.146 119.914 0.108 0.000 2.789 59 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 59 V C -0.672 175.336 176.094 -0.143 0.000 1.073 59 V CA -1.196 61.104 62.300 -0.001 0.000 0.921 59 V CB 1.851 33.634 31.823 -0.067 0.000 1.009 59 V HN 0.820 nan 8.190 nan 0.000 0.426 60 K N 2.794 123.019 120.400 -0.292 0.000 2.213 60 K HA 0.892 5.212 4.320 -0.000 0.000 0.270 60 K C -0.536 175.857 176.600 -0.344 0.000 1.002 60 K CA 0.270 56.170 56.287 -0.645 0.000 0.868 60 K CB 1.420 33.590 32.500 -0.549 0.000 1.093 60 K HN 1.624 nan 8.250 nan 0.000 0.454 61 A N 3.495 126.130 122.820 -0.309 0.000 2.590 61 A HA 0.382 4.702 4.320 -0.000 0.000 0.296 61 A C -1.964 175.559 177.584 -0.103 0.000 1.050 61 A CA -1.090 50.854 52.037 -0.154 0.000 0.697 61 A CB 0.960 19.897 19.000 -0.104 0.000 1.277 61 A HN 0.935 nan 8.150 nan 0.000 0.411 62 N N -0.577 118.092 118.700 -0.052 0.000 2.380 62 N HA 0.666 5.406 4.740 -0.000 0.000 0.290 62 N C -0.192 175.325 175.510 0.011 0.000 1.236 62 N CA -0.342 52.701 53.050 -0.013 0.000 0.780 62 N CB 1.493 39.974 38.487 -0.010 0.000 1.438 62 N HN 1.332 nan 8.380 nan 0.000 0.491 63 V N -2.496 117.435 119.914 0.029 0.000 3.139 63 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 63 V C 1.429 177.511 176.094 -0.021 0.000 1.095 63 V CA 0.141 62.454 62.300 0.022 0.000 1.160 63 V CB -0.181 31.661 31.823 0.031 0.000 1.003 63 V HN 1.340 nan 8.190 nan 0.000 0.489 64 G N 2.028 110.787 108.800 -0.070 0.000 2.153 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 64 G C 0.209 175.059 174.900 -0.083 0.000 0.994 64 G CA 0.647 45.690 45.100 -0.094 0.000 0.698 64 G HN 1.067 nan 8.290 nan 0.000 0.521 65 Q N -0.553 119.205 119.800 -0.070 0.000 2.773 65 Q HA 0.225 4.565 4.340 -0.000 0.000 0.373 65 Q C -1.635 174.341 176.000 -0.040 0.000 0.940 65 Q CA -1.659 54.115 55.803 -0.048 0.000 1.015 65 Q CB 1.493 30.218 28.738 -0.023 0.000 1.349 65 Q HN 0.285 nan 8.270 nan 0.000 0.413 66 P HA -0.210 nan 4.420 nan 0.000 0.218 66 P C 1.104 178.484 177.300 0.134 0.000 1.148 66 P CA 1.270 64.307 63.100 -0.105 0.000 0.822 66 P CB 0.308 31.802 31.700 -0.345 0.000 0.784 67 A N -0.055 122.802 122.820 0.062 0.000 1.877 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 67 A C 2.178 179.809 177.584 0.078 0.000 1.186 67 A CA 2.025 54.107 52.037 0.075 0.000 0.620 67 A CB -1.086 17.934 19.000 0.033 0.000 0.822 67 A HN 0.059 nan 8.150 nan 0.000 0.443 68 K N -0.076 120.354 120.400 0.049 0.000 2.147 68 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 68 K C 1.626 178.255 176.600 0.049 0.000 1.049 68 K CA 1.173 57.476 56.287 0.027 0.000 0.936 68 K CB -0.394 32.101 32.500 -0.008 0.000 0.722 68 K HN 0.606 nan 8.250 nan 0.000 0.446 69 I N 0.694 121.340 120.570 0.127 0.000 2.113 69 I HA -0.332 3.838 4.170 -0.000 0.000 0.238 69 I C 1.945 178.194 176.117 0.220 0.000 1.070 69 I CA 1.342 62.758 61.300 0.192 0.000 1.332 69 I CB -0.260 38.004 38.000 0.440 0.000 1.044 69 I HN 0.097 nan 8.210 nan 0.000 0.402 70 K N 0.662 121.229 120.400 0.277 0.000 2.089 70 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 70 K C 2.018 178.710 176.600 0.153 0.000 1.048 70 K CA 1.953 58.371 56.287 0.220 0.000 0.926 70 K CB -0.197 32.406 32.500 0.171 0.000 0.714 70 K HN 0.381 nan 8.250 nan 0.000 0.448 71 E N 0.400 120.652 120.200 0.087 0.000 2.072 71 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 71 E C 1.974 178.571 176.600 -0.005 0.000 0.982 71 E CA 1.027 57.449 56.400 0.038 0.000 0.803 71 E CB -0.043 29.667 29.700 0.017 0.000 0.755 71 E HN 0.305 nan 8.360 nan 0.000 0.453 72 M N 0.201 119.763 119.600 -0.064 0.000 2.082 72 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 72 M C 1.500 177.662 176.300 -0.230 0.000 1.069 72 M CA 1.742 56.930 55.300 -0.188 0.000 1.102 72 M CB -0.151 32.266 32.600 -0.305 0.000 1.336 72 M HN 0.046 nan 8.290 nan 0.000 0.404 73 F N 0.874 120.791 119.950 -0.055 0.000 2.186 73 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 73 F C 2.687 178.460 175.800 -0.045 0.000 1.090 73 F CA 1.246 59.202 58.000 -0.073 0.000 1.307 73 F CB -0.818 38.111 39.000 -0.119 0.000 1.019 73 F HN 0.245 nan 8.300 nan 0.000 0.489 74 Q N 0.227 120.108 119.800 0.135 0.000 2.135 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 74 Q C 2.208 178.222 176.000 0.023 0.000 0.981 74 Q CA 1.166 57.008 55.803 0.064 0.000 0.856 74 Q CB -0.668 28.098 28.738 0.046 0.000 0.902 74 Q HN 0.479 nan 8.270 nan 0.000 0.425 75 Q N 0.096 119.891 119.800 -0.008 0.000 2.046 75 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 75 Q C 2.321 178.292 176.000 -0.048 0.000 0.975 75 Q CA 0.872 56.649 55.803 -0.042 0.000 0.836 75 Q CB -0.187 28.513 28.738 -0.063 0.000 0.896 75 Q HN 0.428 nan 8.270 nan 0.000 0.428 76 I N 1.130 121.692 120.570 -0.015 0.000 2.151 76 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 76 I C 2.189 178.361 176.117 0.092 0.000 1.080 76 I CA 1.509 62.849 61.300 0.066 0.000 1.339 76 I CB -0.366 37.702 38.000 0.114 0.000 1.039 76 I HN 0.147 nan 8.210 nan 0.000 0.409 77 D N 0.744 121.193 120.400 0.082 0.000 2.097 77 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 77 D C 2.104 178.420 176.300 0.027 0.000 0.989 77 D CA 1.507 55.549 54.000 0.070 0.000 0.827 77 D CB -0.085 40.752 40.800 0.060 0.000 0.966 77 D HN 0.408 nan 8.370 nan 0.000 0.456 78 E N -1.020 119.177 120.200 -0.006 0.000 2.085 78 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 78 E C 1.554 178.103 176.600 -0.085 0.000 0.994 78 E CA 1.702 58.080 56.400 -0.036 0.000 0.801 78 E CB 0.018 29.693 29.700 -0.042 0.000 0.743 78 E HN 0.245 nan 8.360 nan 0.000 0.453 79 T N -0.695 113.758 114.554 -0.169 0.000 2.852 79 T HA -0.001 4.349 4.350 -0.000 0.000 0.256 79 T C 0.986 175.456 174.700 -0.383 0.000 1.038 79 T CA 1.013 62.888 62.100 -0.375 0.000 1.141 79 T CB -0.093 68.391 68.868 -0.640 0.000 0.869 79 T HN 0.154 nan 8.240 nan 0.000 0.439 80 F N -0.065 119.898 119.950 0.023 0.000 2.752 80 F HA 0.441 4.968 4.527 -0.000 0.000 0.310 80 F C 1.917 177.734 175.800 0.028 0.000 1.097 80 F CA -0.314 57.703 58.000 0.028 0.000 1.238 80 F CB -0.202 38.822 39.000 0.039 0.000 1.061 80 F HN 0.265 nan 8.300 nan 0.000 0.591 81 G N 1.673 110.578 108.800 0.174 0.000 2.166 81 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 81 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 81 G C 0.364 175.334 174.900 0.117 0.000 0.986 81 G CA 0.694 45.862 45.100 0.115 0.000 0.683 81 G HN 0.591 nan 8.290 nan 0.000 0.527 82 R N -2.343 118.250 120.500 0.156 0.000 2.747 82 R HA 0.845 5.185 4.340 -0.000 0.000 0.272 82 R C -2.043 174.335 176.300 0.131 0.000 1.032 82 R CA -1.238 54.931 56.100 0.115 0.000 0.896 82 R CB 1.141 31.494 30.300 0.088 0.000 1.253 82 R HN 0.830 nan 8.270 nan 0.000 0.461 83 L N 1.098 122.383 121.223 0.105 0.000 2.639 83 L HA 0.398 4.738 4.340 -0.000 0.000 0.264 83 L C -1.226 175.711 176.870 0.112 0.000 0.948 83 L CA -0.042 54.868 54.840 0.117 0.000 0.912 83 L CB 2.285 44.421 42.059 0.127 0.000 1.294 83 L HN 0.882 nan 8.230 nan 0.000 0.412 84 D N 2.886 123.371 120.400 0.142 0.000 2.455 84 D HA 0.256 4.896 4.640 -0.000 0.000 0.228 84 D C -0.392 176.028 176.300 0.200 0.000 1.070 84 D CA 0.732 54.840 54.000 0.179 0.000 0.881 84 D CB 1.627 42.569 40.800 0.236 0.000 1.087 84 D HN 0.233 nan 8.370 nan 0.000 0.498 85 V N 1.700 121.702 119.914 0.147 0.000 2.668 85 V HA 0.280 4.400 4.120 -0.000 0.000 0.304 85 V C -1.526 174.679 176.094 0.184 0.000 1.071 85 V CA -0.896 61.466 62.300 0.103 0.000 0.894 85 V CB 2.802 34.541 31.823 -0.140 0.000 1.008 85 V HN -0.042 nan 8.190 nan 0.000 0.425 86 F N 5.718 125.688 119.950 0.033 0.000 2.445 86 F HA 0.684 5.211 4.527 0.000 0.000 0.348 86 F C -0.474 175.346 175.800 0.033 0.000 1.125 86 F CA -1.331 56.703 58.000 0.056 0.000 0.983 86 F CB 1.656 40.719 39.000 0.105 0.000 1.198 86 F HN 0.238 nan 8.300 nan 0.000 0.436 87 V N 6.382 126.216 119.914 -0.134 0.000 2.339 87 V HA 0.149 4.269 4.120 -0.000 0.000 0.261 87 V C 0.046 175.805 176.094 -0.560 0.000 1.058 87 V CA -0.570 61.551 62.300 -0.298 0.000 0.897 87 V CB 0.478 32.229 31.823 -0.119 0.000 1.052 87 V HN 0.650 nan 8.190 nan 0.000 0.480 88 N N 4.722 122.918 118.700 -0.841 0.000 2.555 88 N HA 0.064 4.804 4.740 -0.000 0.000 0.244 88 N C -0.150 175.204 175.510 -0.260 0.000 1.114 88 N CA -0.008 52.550 53.050 -0.819 0.000 0.963 88 N CB 0.122 38.131 38.487 -0.797 0.000 1.276 88 N HN 0.548 nan 8.380 nan 0.000 0.510 89 N N 2.403 121.035 118.700 -0.113 0.000 2.521 89 N HA 0.242 4.982 4.740 -0.000 0.000 0.236 89 N C -0.426 175.089 175.510 0.009 0.000 1.067 89 N CA -0.280 52.748 53.050 -0.036 0.000 0.939 89 N CB 0.601 39.089 38.487 0.002 0.000 1.201 89 N HN 0.486 nan 8.380 nan 0.000 0.511 90 A N 2.318 125.142 122.820 0.006 0.000 2.507 90 A HA 0.460 4.780 4.320 -0.000 0.000 0.270 90 A C 0.984 178.585 177.584 0.029 0.000 1.318 90 A CA -0.137 51.916 52.037 0.026 0.000 0.924 90 A CB -0.032 18.984 19.000 0.027 0.000 1.061 90 A HN 0.545 nan 8.150 nan 0.000 0.516 91 A N 0.126 122.960 122.820 0.024 0.000 2.574 91 A HA 0.379 4.699 4.320 -0.000 0.000 0.283 91 A C 1.585 179.189 177.584 0.033 0.000 1.270 91 A CA 0.656 52.710 52.037 0.029 0.000 0.945 91 A CB -0.551 18.461 19.000 0.020 0.000 1.127 91 A HN 0.717 nan 8.150 nan 0.000 0.522 92 S N -1.789 113.934 115.700 0.039 0.000 2.527 92 S HA 0.315 4.785 4.470 -0.000 0.000 0.222 92 S C 1.620 176.245 174.600 0.043 0.000 0.985 92 S CA 0.948 59.174 58.200 0.043 0.000 0.921 92 S CB -0.250 62.981 63.200 0.052 0.000 0.772 92 S HN 1.769 nan 8.310 nan 0.000 0.529 93 G N 0.943 109.769 108.800 0.044 0.000 2.189 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 93 G C 0.200 175.125 174.900 0.042 0.000 0.975 93 G CA 0.193 45.317 45.100 0.040 0.000 0.644 93 G HN 0.725 nan 8.290 nan 0.000 0.537 94 V N 1.794 121.739 119.914 0.051 0.000 2.720 94 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 94 V C 1.295 177.428 176.094 0.066 0.000 1.071 94 V CA 0.705 63.038 62.300 0.056 0.000 1.199 94 V CB 0.751 32.611 31.823 0.062 0.000 0.900 94 V HN 0.410 nan 8.190 nan 0.000 0.494 95 L N 5.700 126.967 121.223 0.072 0.000 2.360 95 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 95 L C 0.190 177.172 176.870 0.186 0.000 1.057 95 L CA -0.822 54.095 54.840 0.128 0.000 0.803 95 L CB 1.159 43.294 42.059 0.126 0.000 1.207 95 L HN 0.778 nan 8.230 nan 0.000 0.445 96 R N 0.685 121.302 120.500 0.196 0.000 2.854 96 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 96 R C -2.945 173.374 176.300 0.032 0.000 0.994 96 R CA -2.177 54.008 56.100 0.141 0.000 0.945 96 R CB 0.902 31.229 30.300 0.045 0.000 1.194 96 R HN 0.188 nan 8.270 nan 0.000 0.476 97 P HA -0.032 nan 4.420 nan 0.000 0.267 97 P C -0.142 176.982 177.300 -0.294 0.000 1.205 97 P CA -0.470 62.349 63.100 -0.469 0.000 0.765 97 P CB 0.691 32.215 31.700 -0.294 0.000 0.828 98 V N 2.295 122.010 119.914 -0.331 0.000 2.585 98 V HA 0.189 4.309 4.120 -0.000 0.000 0.296 98 V C 0.338 176.342 176.094 -0.150 0.000 1.035 98 V CA -0.206 61.985 62.300 -0.182 0.000 1.084 98 V CB -0.272 31.463 31.823 -0.147 0.000 0.953 98 V HN 0.311 nan 8.190 nan 0.000 0.483 99 M N 3.517 123.052 119.600 -0.107 0.000 2.247 99 M HA 0.369 4.849 4.480 -0.000 0.000 0.326 99 M C 1.044 177.286 176.300 -0.096 0.000 1.134 99 M CA -0.091 55.147 55.300 -0.103 0.000 1.136 99 M CB 0.839 33.381 32.600 -0.097 0.000 1.454 99 M HN 0.841 nan 8.290 nan 0.000 0.467 100 E N 1.152 121.288 120.200 -0.106 0.000 2.072 100 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 100 E C 1.851 178.388 176.600 -0.105 0.000 0.982 100 E CA 0.889 57.233 56.400 -0.093 0.000 0.803 100 E CB -0.321 29.327 29.700 -0.086 0.000 0.755 100 E HN 0.696 nan 8.360 nan 0.000 0.453 101 L N 0.922 122.038 121.223 -0.178 0.000 2.089 101 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 101 L C 2.054 178.827 176.870 -0.160 0.000 1.079 101 L CA 2.246 56.914 54.840 -0.286 0.000 0.758 101 L CB -0.792 40.927 42.059 -0.567 0.000 0.891 101 L HN 0.158 nan 8.230 nan 0.000 0.433 102 E N -0.059 120.113 120.200 -0.047 0.000 2.427 102 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 102 E C 1.766 178.460 176.600 0.158 0.000 1.028 102 E CA 0.772 57.251 56.400 0.131 0.000 0.864 102 E CB -0.234 29.527 29.700 0.103 0.000 0.813 102 E HN 0.568 nan 8.360 nan 0.000 0.514 103 E N 1.206 121.456 120.200 0.084 0.000 2.171 103 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 103 E C 2.058 178.749 176.600 0.151 0.000 0.997 103 E CA 2.279 58.737 56.400 0.097 0.000 0.810 103 E CB -0.285 29.443 29.700 0.047 0.000 0.738 103 E HN 0.574 nan 8.360 nan 0.000 0.467 104 T N -2.680 111.992 114.554 0.197 0.000 2.904 104 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 104 T C 0.821 175.749 174.700 0.381 0.000 1.059 104 T CA 1.022 63.279 62.100 0.263 0.000 1.137 104 T CB -0.031 68.995 68.868 0.263 0.000 0.879 104 T HN 0.140 nan 8.240 nan 0.000 0.467 105 H N -1.772 117.512 119.070 0.358 0.000 3.112 105 H HA 0.069 4.625 4.556 -0.000 0.000 0.347 105 H C -0.475 174.998 175.328 0.241 0.000 1.188 105 H CA -0.877 55.320 56.048 0.249 0.000 1.240 105 H CB 1.037 30.864 29.762 0.109 0.000 1.920 105 H HN 0.182 nan 8.280 nan 0.000 0.535 106 W N 4.516 125.689 121.300 -0.212 0.000 2.305 106 W HA -0.204 4.456 4.660 0.000 0.000 0.308 106 W C 0.595 177.150 176.519 0.061 0.000 1.226 106 W CA 1.909 59.217 57.345 -0.061 0.000 1.253 106 W CB 0.114 29.483 29.460 -0.151 0.000 1.146 106 W HN 0.695 nan 8.180 nan 0.000 0.507 107 D N -0.497 120.051 120.400 0.247 0.000 2.172 107 D HA -0.235 4.405 4.640 -0.000 0.000 0.196 107 D C 1.644 177.753 176.300 -0.318 0.000 0.999 107 D CA 1.990 55.897 54.000 -0.154 0.000 0.856 107 D CB -1.193 39.398 40.800 -0.349 0.000 0.934 107 D HN 0.371 nan 8.370 nan 0.000 0.453 108 W N 0.869 122.166 121.300 -0.006 0.000 2.388 108 W HA -0.088 4.572 4.660 -0.000 0.000 0.294 108 W C 2.586 179.015 176.519 -0.151 0.000 1.212 108 W CA 0.878 58.185 57.345 -0.064 0.000 1.271 108 W CB -0.670 28.776 29.460 -0.022 0.000 1.126 108 W HN -0.131 nan 8.180 nan 0.000 0.535 109 T N 0.656 115.181 114.554 -0.048 0.000 2.746 109 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 109 T C 1.889 176.383 174.700 -0.343 0.000 1.039 109 T CA 1.428 63.382 62.100 -0.243 0.000 1.142 109 T CB -0.327 68.260 68.868 -0.467 0.000 0.866 109 T HN -0.079 nan 8.240 nan 0.000 0.444 110 M N 1.531 120.826 119.600 -0.507 0.000 2.159 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 110 M C 1.948 178.139 176.300 -0.182 0.000 1.063 110 M CA 1.251 56.322 55.300 -0.382 0.000 1.110 110 M CB -1.524 30.838 32.600 -0.397 0.000 1.374 110 M HN 0.345 nan 8.290 nan 0.000 0.411 111 N N 0.236 118.860 118.700 -0.128 0.000 2.084 111 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 111 N C 1.786 177.288 175.510 -0.013 0.000 1.030 111 N CA 1.085 54.108 53.050 -0.043 0.000 0.849 111 N CB -0.061 38.443 38.487 0.028 0.000 1.012 111 N HN 0.251 nan 8.380 nan 0.000 0.423 112 I N 1.185 121.752 120.570 -0.005 0.000 2.226 112 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 112 I C 1.669 177.767 176.117 -0.031 0.000 1.100 112 I CA 0.862 62.153 61.300 -0.015 0.000 1.374 112 I CB -0.260 37.727 38.000 -0.022 0.000 1.057 112 I HN 0.178 nan 8.210 nan 0.000 0.413 113 N N 1.207 119.872 118.700 -0.058 0.000 2.120 113 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 113 N C 1.896 177.398 175.510 -0.014 0.000 1.024 113 N CA 1.668 54.693 53.050 -0.042 0.000 0.852 113 N CB -0.503 37.942 38.487 -0.070 0.000 1.003 113 N HN 0.358 nan 8.380 nan 0.000 0.424 114 A N 0.982 123.785 122.820 -0.028 0.000 1.930 114 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 114 A C 2.163 179.759 177.584 0.020 0.000 1.175 114 A CA 1.391 53.425 52.037 -0.005 0.000 0.627 114 A CB -0.439 18.547 19.000 -0.024 0.000 0.815 114 A HN 0.267 nan 8.150 nan 0.000 0.443 115 K N -0.357 120.051 120.400 0.014 0.000 2.147 115 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 115 K C 2.082 178.734 176.600 0.087 0.000 1.049 115 K CA 1.065 57.373 56.287 0.035 0.000 0.936 115 K CB -0.263 32.243 32.500 0.010 0.000 0.722 115 K HN 0.406 nan 8.250 nan 0.000 0.446 116 A N 0.961 123.824 122.820 0.071 0.000 1.898 116 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 116 A C 2.034 179.740 177.584 0.204 0.000 1.181 116 A CA 1.071 53.183 52.037 0.125 0.000 0.620 116 A CB -0.542 18.502 19.000 0.073 0.000 0.819 116 A HN 0.267 nan 8.150 nan 0.000 0.442 117 L N -0.570 120.736 121.223 0.139 0.000 2.042 117 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 117 L C 2.609 179.581 176.870 0.170 0.000 1.076 117 L CA 1.155 56.081 54.840 0.143 0.000 0.749 117 L CB -0.568 41.538 42.059 0.078 0.000 0.893 117 L HN 0.379 nan 8.230 nan 0.000 0.432 118 L N -1.129 120.183 121.223 0.148 0.000 2.017 118 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 118 L C 2.574 179.555 176.870 0.185 0.000 1.073 118 L CA 1.519 56.447 54.840 0.147 0.000 0.745 118 L CB -0.545 41.572 42.059 0.097 0.000 0.894 118 L HN 0.228 nan 8.230 nan 0.000 0.432 119 F N -0.350 119.641 119.950 0.068 0.000 2.171 119 F HA -0.247 4.280 4.527 0.000 0.000 0.300 119 F C 2.453 178.305 175.800 0.086 0.000 1.090 119 F CA 1.424 59.461 58.000 0.060 0.000 1.293 119 F CB -0.387 38.642 39.000 0.049 0.000 1.013 119 F HN 0.036 nan 8.300 nan 0.000 0.486 120 C N 0.634 120.061 119.300 0.211 0.000 2.440 120 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 120 C C 3.177 178.232 174.990 0.107 0.000 1.295 120 C CA 1.135 60.263 59.018 0.183 0.000 1.738 120 C CB -1.651 26.392 27.740 0.505 0.000 1.987 120 C HN 0.664 nan 8.230 nan 0.000 0.492 121 A N -0.421 122.537 122.820 0.230 0.000 1.969 121 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 121 A C 2.034 179.604 177.584 -0.024 0.000 1.169 121 A CA 1.873 54.059 52.037 0.248 0.000 0.635 121 A CB -0.551 18.572 19.000 0.205 0.000 0.810 121 A HN 0.589 nan 8.150 nan 0.000 0.445 122 Q N -0.113 119.624 119.800 -0.105 0.000 2.049 122 Q HA -0.133 4.207 4.340 -0.000 0.000 0.198 122 Q C 1.897 177.680 176.000 -0.360 0.000 0.971 122 Q CA 1.737 57.434 55.803 -0.175 0.000 0.833 122 Q CB -0.211 28.456 28.738 -0.118 0.000 0.896 122 Q HN 0.566 nan 8.270 nan 0.000 0.434 123 E N 0.111 119.962 120.200 -0.582 0.000 2.058 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 123 E C 1.843 177.742 176.600 -1.169 0.000 0.997 123 E CA 1.363 57.260 56.400 -0.838 0.000 0.801 123 E CB -0.547 28.587 29.700 -0.945 0.000 0.746 123 E HN 0.468 nan 8.360 nan 0.000 0.450 124 A N 1.405 123.491 122.820 -1.224 0.000 1.877 124 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 124 A C 2.444 179.737 177.584 -0.485 0.000 1.186 124 A CA 2.244 53.653 52.037 -1.047 0.000 0.620 124 A CB -0.678 17.946 19.000 -0.627 0.000 0.822 124 A HN 0.275 nan 8.150 nan 0.000 0.443 125 A N -0.048 122.586 122.820 -0.310 0.000 1.940 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 125 A C 2.087 179.563 177.584 -0.181 0.000 1.176 125 A CA 1.867 53.801 52.037 -0.173 0.000 0.631 125 A CB -0.459 18.474 19.000 -0.112 0.000 0.814 125 A HN 0.582 nan 8.150 nan 0.000 0.446 126 K N -0.541 119.715 120.400 -0.240 0.000 2.057 126 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 126 K C 1.965 178.482 176.600 -0.139 0.000 1.049 126 K CA 1.303 57.485 56.287 -0.175 0.000 0.931 126 K CB -0.419 31.966 32.500 -0.191 0.000 0.714 126 K HN 0.494 nan 8.250 nan 0.000 0.440 127 L N 0.813 121.927 121.223 -0.181 0.000 2.046 127 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 127 L C 2.347 179.186 176.870 -0.051 0.000 1.077 127 L CA 1.369 56.151 54.840 -0.096 0.000 0.747 127 L CB -0.096 41.916 42.059 -0.079 0.000 0.896 127 L HN 0.296 nan 8.230 nan 0.000 0.432 128 M N -1.204 118.355 119.600 -0.067 0.000 2.394 128 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 128 M C 1.924 178.208 176.300 -0.026 0.000 1.073 128 M CA 1.046 56.332 55.300 -0.024 0.000 1.111 128 M CB -0.318 32.272 32.600 -0.017 0.000 1.401 128 M HN 0.227 nan 8.290 nan 0.000 0.448 129 E N 1.357 121.530 120.200 -0.044 0.000 2.097 129 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 129 E C 1.872 178.459 176.600 -0.022 0.000 1.000 129 E CA 1.376 57.753 56.400 -0.037 0.000 0.804 129 E CB 0.016 29.688 29.700 -0.046 0.000 0.740 129 E HN 0.418 nan 8.360 nan 0.000 0.454 130 K N 0.503 120.893 120.400 -0.016 0.000 2.439 130 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 130 K C 0.913 177.516 176.600 0.005 0.000 1.041 130 K CA 1.241 57.525 56.287 -0.005 0.000 0.970 130 K CB 0.060 32.560 32.500 -0.001 0.000 0.773 130 K HN 0.184 nan 8.250 nan 0.000 0.479 131 N N -1.045 117.660 118.700 0.008 0.000 2.351 131 N HA 0.084 4.824 4.740 -0.000 0.000 0.254 131 N C 0.078 175.594 175.510 0.010 0.000 1.241 131 N CA 0.338 53.397 53.050 0.015 0.000 0.883 131 N CB 1.258 39.763 38.487 0.030 0.000 1.202 131 N HN 0.185 nan 8.380 nan 0.000 0.512 132 G N 0.065 108.864 108.800 -0.002 0.000 2.160 132 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.244 132 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.244 132 G C 0.666 175.556 174.900 -0.017 0.000 1.022 132 G CA 0.311 45.405 45.100 -0.009 0.000 0.741 132 G HN 1.070 nan 8.290 nan 0.000 0.508 133 G N -1.560 107.230 108.800 -0.017 0.000 2.512 133 G HA2 0.464 4.424 3.960 -0.000 0.000 0.240 133 G HA3 0.464 4.424 3.960 -0.000 0.000 0.240 133 G C 1.105 175.999 174.900 -0.010 0.000 1.246 133 G CA 1.015 46.098 45.100 -0.028 0.000 0.919 133 G HN 2.723 nan 8.290 nan 0.000 0.577 134 G N -2.570 106.202 108.800 -0.047 0.000 2.513 134 G HA2 0.597 4.557 3.960 -0.000 0.000 0.182 134 G HA3 0.597 4.557 3.960 -0.000 0.000 0.182 134 G C -1.314 173.494 174.900 -0.154 0.000 1.190 134 G CA 0.489 45.581 45.100 -0.013 0.000 0.987 134 G HN 1.643 nan 8.290 nan 0.000 0.479 135 H N -0.723 118.371 119.070 0.039 0.000 2.679 135 H HA 0.749 5.305 4.556 -0.000 0.000 0.360 135 H C -0.544 174.809 175.328 0.042 0.000 1.105 135 H CA -0.364 55.695 56.048 0.019 0.000 1.196 135 H CB 1.962 31.720 29.762 -0.006 0.000 1.636 135 H HN 0.474 nan 8.280 nan 0.000 0.531 136 I N 3.099 123.747 120.570 0.130 0.000 2.465 136 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 136 I C -0.788 175.334 176.117 0.009 0.000 1.014 136 I CA -0.995 60.356 61.300 0.085 0.000 1.093 136 I CB 1.952 40.019 38.000 0.112 0.000 1.267 136 I HN 0.229 nan 8.210 nan 0.000 0.431 137 V N 4.516 124.386 119.914 -0.073 0.000 2.483 137 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 137 V C -0.131 175.873 176.094 -0.150 0.000 1.027 137 V CA -0.547 61.707 62.300 -0.077 0.000 0.855 137 V CB 1.756 33.544 31.823 -0.059 0.000 0.995 137 V HN 0.748 nan 8.190 nan 0.000 0.424 138 S N 6.164 121.802 115.700 -0.103 0.000 2.525 138 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 138 S C -0.169 174.394 174.600 -0.062 0.000 1.234 138 S CA -0.452 57.682 58.200 -0.109 0.000 1.058 138 S CB 0.981 64.148 63.200 -0.056 0.000 0.983 138 S HN 0.705 nan 8.310 nan 0.000 0.495 139 I N -0.468 120.066 120.570 -0.061 0.000 2.740 139 I HA 0.913 5.083 4.170 -0.000 0.000 0.303 139 I C -0.411 175.700 176.117 -0.009 0.000 1.044 139 I CA -0.632 60.651 61.300 -0.027 0.000 1.064 139 I CB 2.220 40.203 38.000 -0.028 0.000 1.249 139 I HN 0.540 nan 8.210 nan 0.000 0.433 140 S N 2.531 118.237 115.700 0.009 0.000 2.537 140 S HA 0.666 5.136 4.470 -0.000 0.000 0.270 140 S C -1.368 173.252 174.600 0.033 0.000 1.142 140 S CA -0.393 57.821 58.200 0.023 0.000 0.870 140 S CB 1.941 65.158 63.200 0.027 0.000 1.112 140 S HN 0.939 nan 8.310 nan 0.000 0.466 141 S N 3.232 118.958 115.700 0.043 0.000 2.548 141 S HA 0.544 5.014 4.470 -0.000 0.000 0.276 141 S C -0.861 173.783 174.600 0.073 0.000 1.129 141 S CA -0.659 57.571 58.200 0.051 0.000 0.931 141 S CB 0.948 64.173 63.200 0.042 0.000 1.068 141 S HN 0.711 nan 8.310 nan 0.000 0.480 142 L N 4.417 125.694 121.223 0.090 0.000 3.035 142 L HA 0.367 4.707 4.340 -0.000 0.000 0.232 142 L C 1.433 178.364 176.870 0.102 0.000 1.341 142 L CA -0.522 54.396 54.840 0.129 0.000 1.177 142 L CB -0.616 41.555 42.059 0.187 0.000 1.555 142 L HN 0.767 nan 8.230 nan 0.000 0.473 143 G N -0.543 108.304 108.800 0.079 0.000 2.631 143 G HA2 0.095 4.055 3.960 -0.000 0.000 0.271 143 G HA3 0.095 4.055 3.960 -0.000 0.000 0.271 143 G C 0.578 175.533 174.900 0.093 0.000 1.302 143 G CA -0.310 44.829 45.100 0.066 0.000 1.002 143 G HN 0.459 nan 8.290 nan 0.000 0.519 144 S N -1.149 114.615 115.700 0.107 0.000 3.399 144 S HA -0.201 4.269 4.470 -0.000 0.000 0.175 144 S C 0.532 175.232 174.600 0.168 0.000 0.443 144 S CA 0.451 58.760 58.200 0.181 0.000 1.391 144 S CB -1.301 62.015 63.200 0.193 0.000 0.864 144 S HN 0.489 nan 8.310 nan 0.000 0.289 145 I N 2.368 123.035 120.570 0.162 0.000 2.280 145 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 145 I C 1.786 178.030 176.117 0.211 0.000 1.121 145 I CA -0.613 60.796 61.300 0.181 0.000 1.798 145 I CB -0.355 37.754 38.000 0.181 0.000 1.489 145 I HN 0.457 nan 8.210 nan 0.000 0.805 146 R N 3.261 123.915 120.500 0.257 0.000 0.820 146 R HA 0.116 4.456 4.340 -0.000 0.000 0.062 146 R C -0.459 176.055 176.300 0.357 0.000 0.487 146 R CA 0.661 56.976 56.100 0.357 0.000 2.109 146 R CB -0.183 30.315 30.300 0.330 0.000 0.493 146 R HN 0.261 nan 8.270 nan 0.000 0.791 147 Y N -1.817 118.545 120.300 0.102 0.000 2.571 147 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 147 Y C -1.419 174.512 175.900 0.050 0.000 1.076 147 Y CA -1.485 56.663 58.100 0.080 0.000 1.029 147 Y CB 1.923 40.430 38.460 0.079 0.000 1.308 147 Y HN 0.311 nan 8.280 nan 0.000 0.461 148 L N 4.597 125.560 121.223 -0.433 0.000 3.996 148 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 148 L C -1.181 175.512 176.870 -0.295 0.000 1.038 148 L CA -0.368 54.334 54.840 -0.230 0.000 1.412 148 L CB 0.183 42.205 42.059 -0.063 0.000 1.786 148 L HN 0.659 nan 8.230 nan 0.000 0.734 149 E N 2.016 121.930 120.200 -0.477 0.000 2.900 149 E HA -0.115 4.235 4.350 -0.000 0.000 0.259 149 E C 1.078 177.634 176.600 -0.072 0.000 0.918 149 E CA 1.395 57.632 56.400 -0.272 0.000 0.960 149 E CB 0.208 29.844 29.700 -0.106 0.000 0.908 149 E HN 0.623 nan 8.360 nan 0.000 0.511 150 N N 1.874 120.490 118.700 -0.139 0.000 3.002 150 N HA -0.213 4.527 4.740 -0.000 0.000 0.229 150 N C -1.603 173.510 175.510 -0.661 0.000 0.927 150 N CA 0.875 53.750 53.050 -0.291 0.000 0.980 150 N CB -1.209 37.122 38.487 -0.260 0.000 1.077 150 N HN 0.411 nan 8.380 nan 0.000 0.572 151 Y N -0.137 120.102 120.300 -0.101 0.000 2.442 151 Y HA 0.616 5.166 4.550 -0.000 0.000 0.344 151 Y C 0.436 176.309 175.900 -0.044 0.000 0.976 151 Y CA 0.025 58.085 58.100 -0.067 0.000 1.040 151 Y CB 2.132 40.552 38.460 -0.066 0.000 1.228 151 Y HN 0.133 nan 8.280 nan 0.000 0.451 152 T N -2.308 112.302 114.554 0.093 0.000 2.865 152 T HA 0.370 4.720 4.350 -0.000 0.000 0.294 152 T C -0.266 174.492 174.700 0.096 0.000 1.119 152 T CA -1.087 61.067 62.100 0.089 0.000 1.007 152 T CB 1.563 70.461 68.868 0.050 0.000 1.225 152 T HN 0.515 nan 8.240 nan 0.000 0.515 153 T N 0.580 115.197 114.554 0.105 0.000 2.937 153 T HA 0.168 4.518 4.350 -0.000 0.000 0.316 153 T C 1.448 176.176 174.700 0.046 0.000 1.079 153 T CA 0.233 62.389 62.100 0.092 0.000 1.131 153 T CB 0.071 69.020 68.868 0.135 0.000 1.000 153 T HN 0.988 nan 8.240 nan 0.000 0.549 154 V N 2.502 122.443 119.914 0.046 0.000 3.649 154 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 154 V C 1.261 177.367 176.094 0.021 0.000 1.281 154 V CA 0.307 62.623 62.300 0.027 0.000 1.143 154 V CB -1.075 30.772 31.823 0.040 0.000 0.892 154 V HN 0.861 nan 8.190 nan 0.000 0.441 155 G N -0.262 108.560 108.800 0.036 0.000 2.606 155 G HA2 0.456 4.416 3.960 -0.000 0.000 0.252 155 G HA3 0.456 4.416 3.960 -0.000 0.000 0.252 155 G C -0.839 174.073 174.900 0.019 0.000 1.206 155 G CA -0.039 45.087 45.100 0.044 0.000 0.861 155 G HN 0.315 nan 8.290 nan 0.000 0.561 156 V N 0.145 120.077 119.914 0.030 0.000 2.864 156 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 156 V C 0.649 176.784 176.094 0.068 0.000 1.073 156 V CA -0.345 61.965 62.300 0.016 0.000 0.956 156 V CB 2.178 34.003 31.823 0.003 0.000 1.023 156 V HN 1.194 nan 8.190 nan 0.000 0.435 157 S N 3.855 119.611 115.700 0.094 0.000 2.608 157 S HA 0.209 4.679 4.470 -0.000 0.000 0.261 157 S C 1.064 175.712 174.600 0.081 0.000 1.314 157 S CA 0.415 58.696 58.200 0.134 0.000 0.992 157 S CB 0.959 64.283 63.200 0.207 0.000 0.935 157 S HN 0.887 nan 8.310 nan 0.000 0.564 158 K N 1.179 121.624 120.400 0.076 0.000 2.026 158 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 158 K C 2.080 178.707 176.600 0.045 0.000 1.048 158 K CA 1.964 58.282 56.287 0.052 0.000 0.929 158 K CB -1.214 31.313 32.500 0.044 0.000 0.713 158 K HN 0.717 nan 8.250 nan 0.000 0.439 159 A N 0.738 123.588 122.820 0.050 0.000 1.902 159 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 159 A C 2.463 180.066 177.584 0.031 0.000 1.181 159 A CA 1.999 54.059 52.037 0.039 0.000 0.623 159 A CB -1.152 17.873 19.000 0.042 0.000 0.818 159 A HN 0.520 nan 8.150 nan 0.000 0.443 160 A N -0.642 122.196 122.820 0.030 0.000 1.898 160 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 160 A C 2.105 179.701 177.584 0.019 0.000 1.181 160 A CA 1.648 53.692 52.037 0.012 0.000 0.620 160 A CB -0.614 18.381 19.000 -0.009 0.000 0.819 160 A HN 0.599 nan 8.150 nan 0.000 0.442 161 L N 0.053 121.292 121.223 0.027 0.000 2.012 161 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 161 L C 2.342 179.233 176.870 0.035 0.000 1.073 161 L CA 2.579 57.437 54.840 0.030 0.000 0.748 161 L CB -0.660 41.417 42.059 0.030 0.000 0.891 161 L HN 0.502 nan 8.230 nan 0.000 0.431 162 E N -0.098 120.123 120.200 0.035 0.000 2.058 162 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 162 E C 2.056 178.682 176.600 0.044 0.000 0.997 162 E CA 1.516 57.938 56.400 0.037 0.000 0.801 162 E CB -0.187 29.533 29.700 0.033 0.000 0.746 162 E HN 0.568 nan 8.360 nan 0.000 0.450 163 A N 2.084 124.929 122.820 0.041 0.000 1.933 163 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 163 A C 2.369 180.002 177.584 0.081 0.000 1.175 163 A CA 1.581 53.648 52.037 0.051 0.000 0.628 163 A CB -0.722 18.296 19.000 0.030 0.000 0.814 163 A HN 0.453 nan 8.150 nan 0.000 0.444 164 L N -2.657 118.608 121.223 0.069 0.000 2.313 164 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 164 L C 1.837 178.790 176.870 0.137 0.000 1.119 164 L CA 2.243 57.143 54.840 0.101 0.000 0.809 164 L CB -1.545 40.549 42.059 0.058 0.000 0.933 164 L HN 0.207 nan 8.230 nan 0.000 0.449 165 T N 0.369 114.977 114.554 0.089 0.000 2.896 165 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 165 T C 1.927 176.664 174.700 0.061 0.000 1.050 165 T CA 1.392 63.533 62.100 0.067 0.000 1.140 165 T CB -0.022 68.872 68.868 0.043 0.000 0.877 165 T HN 0.342 nan 8.240 nan 0.000 0.457 166 R N 0.084 120.624 120.500 0.067 0.000 2.094 166 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 166 R C 2.209 178.538 176.300 0.048 0.000 1.137 166 R CA 1.764 57.896 56.100 0.052 0.000 0.943 166 R CB -0.699 29.637 30.300 0.062 0.000 0.850 166 R HN 0.480 nan 8.270 nan 0.000 0.433 167 Y N 0.880 121.183 120.300 0.006 0.000 2.070 167 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 167 Y C 1.905 177.807 175.900 0.004 0.000 1.148 167 Y CA 2.198 60.301 58.100 0.005 0.000 1.125 167 Y CB -0.444 38.020 38.460 0.008 0.000 0.975 167 Y HN 0.083 nan 8.280 nan 0.000 0.492 168 L N -0.131 121.121 121.223 0.049 0.000 2.081 168 L HA -0.318 4.022 4.340 -0.000 0.000 0.212 168 L C 2.753 179.556 176.870 -0.111 0.000 1.080 168 L CA 1.345 56.166 54.840 -0.032 0.000 0.754 168 L CB -0.987 41.114 42.059 0.071 0.000 0.893 168 L HN 0.439 nan 8.230 nan 0.000 0.433 169 A N -0.728 122.044 122.820 -0.080 0.000 1.898 169 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 169 A C 2.318 179.835 177.584 -0.113 0.000 1.181 169 A CA 1.464 53.457 52.037 -0.074 0.000 0.620 169 A CB -0.672 18.303 19.000 -0.040 0.000 0.819 169 A HN 0.185 nan 8.150 nan 0.000 0.442 170 V N -0.079 119.741 119.914 -0.157 0.000 2.358 170 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 170 V C 2.569 178.532 176.094 -0.218 0.000 1.047 170 V CA 2.413 64.609 62.300 -0.174 0.000 1.035 170 V CB -0.554 31.163 31.823 -0.176 0.000 0.658 170 V HN 0.720 nan 8.190 nan 0.000 0.452 171 E N -0.084 119.913 120.200 -0.339 0.000 2.152 171 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 171 E C 1.877 178.383 176.600 -0.157 0.000 0.983 171 E CA 1.286 57.513 56.400 -0.288 0.000 0.818 171 E CB -0.016 29.435 29.700 -0.414 0.000 0.758 171 E HN 0.587 nan 8.360 nan 0.000 0.467 172 L N -1.063 120.081 121.223 -0.131 0.000 2.575 172 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 172 L C 2.203 179.025 176.870 -0.079 0.000 1.075 172 L CA 0.109 54.896 54.840 -0.089 0.000 0.867 172 L CB 0.020 42.038 42.059 -0.068 0.000 1.097 172 L HN -0.012 nan 8.230 nan 0.000 0.485 173 S N 1.154 116.805 115.700 -0.081 0.000 2.372 173 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 173 S C -0.570 173.991 174.600 -0.065 0.000 1.044 173 S CA 1.883 60.039 58.200 -0.072 0.000 1.050 173 S CB -1.021 62.141 63.200 -0.065 0.000 0.901 173 S HN 0.263 nan 8.310 nan 0.000 0.447 174 P HA -0.075 nan 4.420 nan 0.000 0.220 174 P C 0.665 177.935 177.300 -0.051 0.000 1.144 174 P CA 1.277 64.345 63.100 -0.053 0.000 0.800 174 P CB 0.020 31.688 31.700 -0.054 0.000 0.772 175 K N -1.486 118.880 120.400 -0.057 0.000 2.397 175 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 175 K C 0.212 176.778 176.600 -0.057 0.000 1.022 175 K CA 0.023 56.278 56.287 -0.053 0.000 1.141 175 K CB -0.075 32.392 32.500 -0.054 0.000 0.857 175 K HN -0.192 nan 8.250 nan 0.000 0.514 176 Q N -0.410 119.351 119.800 -0.065 0.000 2.502 176 Q HA -0.167 4.173 4.340 -0.000 0.000 0.273 176 Q C -0.968 174.969 176.000 -0.104 0.000 1.127 176 Q CA 0.777 56.533 55.803 -0.078 0.000 0.952 176 Q CB -1.816 26.884 28.738 -0.062 0.000 1.333 176 Q HN 0.339 nan 8.270 nan 0.000 0.494 177 I N 0.849 121.359 120.570 -0.099 0.000 2.354 177 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 177 I C 0.222 176.266 176.117 -0.122 0.000 1.007 177 I CA -0.895 60.340 61.300 -0.108 0.000 1.167 177 I CB 0.960 38.922 38.000 -0.062 0.000 1.320 177 I HN 0.060 nan 8.210 nan 0.000 0.458 178 I N 7.325 127.776 120.570 -0.198 0.000 2.379 178 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 178 I C -0.223 175.861 176.117 -0.055 0.000 1.063 178 I CA -0.184 61.024 61.300 -0.153 0.000 1.351 178 I CB 0.915 38.760 38.000 -0.258 0.000 1.410 178 I HN 0.211 nan 8.210 nan 0.000 0.505 179 V N 7.326 127.223 119.914 -0.027 0.000 2.409 179 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 179 V C -0.080 176.020 176.094 0.009 0.000 1.020 179 V CA -0.644 61.657 62.300 0.001 0.000 0.848 179 V CB 1.323 33.146 31.823 -0.001 0.000 0.990 179 V HN 0.723 nan 8.190 nan 0.000 0.430 180 N N 2.051 120.761 118.700 0.017 0.000 3.102 180 N HA 0.903 5.643 4.740 -0.000 0.000 0.299 180 N C -0.856 174.661 175.510 0.012 0.000 1.482 180 N CA -0.441 52.621 53.050 0.020 0.000 0.785 180 N CB 2.575 41.080 38.487 0.029 0.000 1.680 180 N HN 0.774 nan 8.380 nan 0.000 0.594 181 A N -0.049 122.781 122.820 0.018 0.000 2.606 181 A HA 0.675 4.995 4.320 -0.000 0.000 0.293 181 A C -1.587 176.008 177.584 0.018 0.000 1.082 181 A CA -0.478 51.565 52.037 0.009 0.000 0.685 181 A CB 1.266 20.273 19.000 0.013 0.000 1.284 181 A HN 0.237 nan 8.150 nan 0.000 0.408 182 V N 1.097 121.018 119.914 0.011 0.000 2.483 182 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 182 V C 0.783 176.887 176.094 0.016 0.000 1.027 182 V CA 0.356 62.667 62.300 0.019 0.000 0.855 182 V CB 1.325 33.158 31.823 0.018 0.000 0.995 182 V HN 1.110 nan 8.190 nan 0.000 0.424 183 S N 3.729 119.442 115.700 0.022 0.000 2.545 183 S HA 0.216 4.686 4.470 -0.000 0.000 0.232 183 S C 1.288 175.902 174.600 0.024 0.000 1.070 183 S CA 0.677 58.892 58.200 0.025 0.000 0.923 183 S CB -0.239 62.979 63.200 0.031 0.000 0.806 183 S HN 1.704 nan 8.310 nan 0.000 0.506 184 G N 1.415 110.229 108.800 0.022 0.000 2.637 184 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.331 184 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.331 184 G C 0.870 175.782 174.900 0.020 0.000 0.110 184 G CA 0.191 45.302 45.100 0.018 0.000 1.187 184 G HN 0.732 nan 8.290 nan 0.000 0.548 185 G N 1.973 110.785 108.800 0.020 0.000 2.564 185 G HA2 0.396 4.356 3.960 -0.000 0.000 0.217 185 G HA3 0.396 4.356 3.960 -0.000 0.000 0.217 185 G C 1.206 176.121 174.900 0.025 0.000 1.120 185 G CA 1.729 46.845 45.100 0.025 0.000 0.752 185 G HN 2.674 nan 8.290 nan 0.000 0.558 186 A N -1.316 121.516 122.820 0.020 0.000 6.581 186 A HA -0.057 4.263 4.320 -0.000 0.000 0.228 186 A C 0.105 177.697 177.584 0.014 0.000 2.346 186 A CA 0.325 52.373 52.037 0.018 0.000 0.681 186 A CB -1.438 17.576 19.000 0.023 0.000 0.930 186 A HN 1.253 nan 8.150 nan 0.000 0.360 187 I N -2.018 118.561 120.570 0.015 0.000 2.337 187 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 187 I C 0.622 176.744 176.117 0.008 0.000 1.046 187 I CA 0.659 61.966 61.300 0.011 0.000 1.324 187 I CB 1.100 39.108 38.000 0.014 0.000 1.409 187 I HN 0.625 nan 8.210 nan 0.000 0.494 188 D N 2.729 123.129 120.400 0.001 0.000 2.454 188 D HA 0.006 4.646 4.640 -0.000 0.000 0.219 188 D C 1.097 177.388 176.300 -0.014 0.000 1.081 188 D CA 0.727 54.722 54.000 -0.008 0.000 0.867 188 D CB 0.454 41.245 40.800 -0.014 0.000 1.054 188 D HN 0.714 nan 8.370 nan 0.000 0.500 189 T N -1.568 112.982 114.554 -0.006 0.000 2.652 189 T HA 0.274 4.624 4.350 -0.000 0.000 0.345 189 T C -0.184 174.521 174.700 0.007 0.000 1.051 189 T CA -0.113 61.986 62.100 -0.002 0.000 1.021 189 T CB 0.168 69.038 68.868 0.003 0.000 1.141 189 T HN 0.180 nan 8.240 nan 0.000 0.518 190 D N -1.670 118.739 120.400 0.016 0.000 7.133 190 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 190 D C 0.578 176.905 176.300 0.044 0.000 2.017 190 D CA 0.652 54.669 54.000 0.029 0.000 1.860 190 D CB -0.668 40.148 40.800 0.026 0.000 0.718 190 D HN 0.848 nan 8.370 nan 0.000 0.425 191 A N 2.694 125.550 122.820 0.060 0.000 2.245 191 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 191 A C 1.284 178.952 177.584 0.141 0.000 1.171 191 A CA 0.643 52.738 52.037 0.097 0.000 0.688 191 A CB -0.057 18.994 19.000 0.086 0.000 0.781 191 A HN 0.491 nan 8.150 nan 0.000 0.479 192 L N 0.821 122.098 121.223 0.090 0.000 2.451 192 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 192 L C 0.013 176.831 176.870 -0.087 0.000 1.258 192 L CA 0.690 55.557 54.840 0.045 0.000 1.132 192 L CB -0.794 41.287 42.059 0.037 0.000 1.361 192 L HN 0.467 nan 8.230 nan 0.000 0.438 193 K N 1.017 121.256 120.400 -0.269 0.000 2.246 193 K HA 0.148 4.468 4.320 -0.000 0.000 0.374 193 K C -1.283 175.355 176.600 0.064 0.000 1.520 193 K CA -0.459 55.744 56.287 -0.140 0.000 1.192 193 K CB -0.551 32.034 32.500 0.141 0.000 1.412 193 K HN 0.099 nan 8.250 nan 0.000 0.470 194 H N 3.598 122.712 119.070 0.074 0.000 2.553 194 H HA 0.297 4.853 4.556 -0.000 0.000 0.222 194 H C -0.965 174.236 175.328 -0.212 0.000 1.779 194 H CA -0.726 55.292 56.048 -0.051 0.000 1.241 194 H CB -0.804 28.907 29.762 -0.086 0.000 1.647 194 H HN 0.386 nan 8.280 nan 0.000 0.523 195 F N 1.135 121.148 119.950 0.105 0.000 2.436 195 F HA 0.246 4.773 4.527 -0.000 0.000 0.340 195 F C -1.218 174.619 175.800 0.061 0.000 1.113 195 F CA -2.443 55.597 58.000 0.066 0.000 1.022 195 F CB 1.584 40.607 39.000 0.039 0.000 1.128 195 F HN 0.076 nan 8.300 nan 0.000 0.466 196 P HA -0.227 nan 4.420 nan 0.000 0.216 196 P C 0.922 178.298 177.300 0.125 0.000 1.157 196 P CA 1.543 64.716 63.100 0.121 0.000 0.880 196 P CB 0.040 31.794 31.700 0.090 0.000 0.791 197 N N -0.677 118.110 118.700 0.146 0.000 2.571 197 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 197 N C 1.367 176.926 175.510 0.082 0.000 1.154 197 N CA 0.331 53.436 53.050 0.093 0.000 0.907 197 N CB -0.989 37.534 38.487 0.061 0.000 0.977 197 N HN 0.018 nan 8.380 nan 0.000 0.449 198 R N 0.505 121.089 120.500 0.140 0.000 2.431 198 R HA -0.339 4.001 4.340 -0.000 0.000 0.236 198 R C 1.645 177.974 176.300 0.049 0.000 0.999 198 R CA 2.536 58.708 56.100 0.120 0.000 0.876 198 R CB -0.300 30.084 30.300 0.141 0.000 0.940 198 R HN 0.316 nan 8.270 nan 0.000 0.433 199 E N -0.488 119.737 120.200 0.042 0.000 2.076 199 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 199 E C 1.230 177.832 176.600 0.004 0.000 0.979 199 E CA 1.809 58.222 56.400 0.022 0.000 0.807 199 E CB 0.025 29.739 29.700 0.024 0.000 0.761 199 E HN 0.497 nan 8.360 nan 0.000 0.454 200 D N -0.302 120.099 120.400 0.002 0.000 2.219 200 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 200 D C 1.654 177.934 176.300 -0.035 0.000 0.970 200 D CA 0.697 54.689 54.000 -0.012 0.000 0.851 200 D CB -0.014 40.782 40.800 -0.007 0.000 0.943 200 D HN 0.213 nan 8.370 nan 0.000 0.488 201 L N -0.324 120.867 121.223 -0.054 0.000 2.131 201 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 201 L C 2.003 178.825 176.870 -0.079 0.000 1.087 201 L CA 0.216 54.996 54.840 -0.100 0.000 0.767 201 L CB -0.140 41.806 42.059 -0.188 0.000 0.917 201 L HN 0.065 nan 8.230 nan 0.000 0.441 202 L N 0.421 121.614 121.223 -0.049 0.000 2.005 202 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 202 L C 2.685 179.537 176.870 -0.029 0.000 1.072 202 L CA 1.896 56.716 54.840 -0.033 0.000 0.744 202 L CB -0.523 41.529 42.059 -0.012 0.000 0.895 202 L HN 0.351 nan 8.230 nan 0.000 0.433 203 E N -1.565 118.622 120.200 -0.022 0.000 2.171 203 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 203 E C 1.550 178.134 176.600 -0.027 0.000 0.997 203 E CA 1.489 57.877 56.400 -0.019 0.000 0.810 203 E CB -0.498 29.195 29.700 -0.013 0.000 0.738 203 E HN 0.496 nan 8.360 nan 0.000 0.467 204 D N 1.196 121.574 120.400 -0.038 0.000 2.103 204 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 204 D C 2.097 178.370 176.300 -0.045 0.000 0.978 204 D CA 1.822 55.796 54.000 -0.044 0.000 0.829 204 D CB -0.274 40.492 40.800 -0.057 0.000 0.981 204 D HN 0.225 nan 8.370 nan 0.000 0.464 205 A N 0.507 123.296 122.820 -0.052 0.000 1.948 205 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 205 A C 2.308 179.873 177.584 -0.032 0.000 1.177 205 A CA 1.643 53.653 52.037 -0.046 0.000 0.636 205 A CB -0.558 18.413 19.000 -0.049 0.000 0.815 205 A HN 0.188 nan 8.150 nan 0.000 0.449 206 R N -1.089 119.395 120.500 -0.026 0.000 2.090 206 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 206 R C 2.246 178.537 176.300 -0.016 0.000 1.110 206 R CA 1.465 57.554 56.100 -0.018 0.000 0.973 206 R CB -0.173 30.119 30.300 -0.013 0.000 0.869 206 R HN 0.672 nan 8.270 nan 0.000 0.440 207 Q N -0.481 119.308 119.800 -0.018 0.000 2.436 207 Q HA 0.010 4.350 4.340 -0.000 0.000 0.209 207 Q C 0.886 176.876 176.000 -0.017 0.000 0.965 207 Q CA 0.701 56.495 55.803 -0.015 0.000 0.910 207 Q CB 0.328 29.056 28.738 -0.015 0.000 0.980 207 Q HN 0.313 nan 8.270 nan 0.000 0.491 208 N N -0.354 118.333 118.700 -0.023 0.000 2.236 208 N HA -0.004 4.736 4.740 -0.000 0.000 0.196 208 N C -0.259 175.239 175.510 -0.021 0.000 1.114 208 N CA 0.252 53.288 53.050 -0.025 0.000 0.859 208 N CB 1.042 39.508 38.487 -0.036 0.000 0.982 208 N HN -0.001 nan 8.380 nan 0.000 0.493 209 T N 1.444 115.987 114.554 -0.017 0.000 2.841 209 T HA 0.408 4.758 4.350 -0.000 0.000 0.283 209 T C -2.729 171.966 174.700 -0.008 0.000 1.000 209 T CA -1.873 60.219 62.100 -0.014 0.000 0.977 209 T CB 1.663 70.521 68.868 -0.016 0.000 0.979 209 T HN -0.180 nan 8.240 nan 0.000 0.446 210 P HA 0.243 nan 4.420 nan 0.000 0.266 210 P C -0.739 176.561 177.300 -0.001 0.000 1.193 210 P CA -0.222 62.877 63.100 -0.001 0.000 0.770 210 P CB 0.193 31.893 31.700 0.000 0.000 0.836 211 A N 2.449 125.270 122.820 0.001 0.000 2.540 211 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 211 A C 1.524 179.108 177.584 0.000 0.000 1.061 211 A CA 0.613 52.651 52.037 0.001 0.000 0.758 211 A CB -1.201 17.800 19.000 0.002 0.000 0.991 211 A HN 0.922 nan 8.150 nan 0.000 0.502 212 G N 1.827 110.627 108.800 -0.001 0.000 2.162 212 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 212 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 212 G C 0.628 175.527 174.900 -0.002 0.000 0.976 212 G CA 0.757 45.857 45.100 -0.001 0.000 0.655 212 G HN 0.883 nan 8.290 nan 0.000 0.533 213 R N -0.860 119.638 120.500 -0.003 0.000 2.596 213 R HA 0.334 4.674 4.340 -0.000 0.000 0.369 213 R C 0.553 176.851 176.300 -0.004 0.000 1.042 213 R CA -0.491 55.607 56.100 -0.003 0.000 1.120 213 R CB 0.323 30.621 30.300 -0.003 0.000 1.353 213 R HN 0.265 nan 8.270 nan 0.000 0.564 214 M N 2.595 122.193 119.600 -0.004 0.000 2.108 214 M HA 0.133 4.613 4.480 -0.000 0.000 0.347 214 M C 0.086 176.384 176.300 -0.002 0.000 1.326 214 M CA -0.355 54.942 55.300 -0.004 0.000 1.126 214 M CB 0.946 33.544 32.600 -0.005 0.000 1.606 214 M HN -0.125 nan 8.290 nan 0.000 0.462 215 V N 2.909 122.822 119.914 -0.002 0.000 2.843 215 V HA 0.185 4.305 4.120 -0.000 0.000 0.305 215 V C 0.428 176.524 176.094 0.003 0.000 1.065 215 V CA -0.337 61.964 62.300 0.001 0.000 1.116 215 V CB 0.004 31.829 31.823 0.003 0.000 0.968 215 V HN 0.740 nan 8.190 nan 0.000 0.487 216 E N 1.964 122.167 120.200 0.005 0.000 2.339 216 E HA 0.489 4.839 4.350 -0.000 0.000 0.262 216 E C 0.769 177.375 176.600 0.010 0.000 0.934 216 E CA -0.959 55.446 56.400 0.008 0.000 0.802 216 E CB 2.517 32.222 29.700 0.008 0.000 1.275 216 E HN 0.518 nan 8.360 nan 0.000 0.427 217 I N 1.358 121.936 120.570 0.013 0.000 2.194 217 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 217 I C 2.475 178.599 176.117 0.013 0.000 1.093 217 I CA 1.655 62.964 61.300 0.015 0.000 1.355 217 I CB -0.269 37.742 38.000 0.018 0.000 1.046 217 I HN 0.538 nan 8.210 nan 0.000 0.413 218 K N 0.326 120.734 120.400 0.012 0.000 2.209 218 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 218 K C 1.233 177.840 176.600 0.011 0.000 1.048 218 K CA 1.714 58.008 56.287 0.012 0.000 0.940 218 K CB -0.344 32.163 32.500 0.011 0.000 0.729 218 K HN 0.332 nan 8.250 nan 0.000 0.451 219 D N 1.306 121.711 120.400 0.009 0.000 2.144 219 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 219 D C 1.974 178.281 176.300 0.011 0.000 0.978 219 D CA 1.312 55.316 54.000 0.007 0.000 0.833 219 D CB -0.129 40.672 40.800 0.003 0.000 0.961 219 D HN 0.375 nan 8.370 nan 0.000 0.470 220 M N 0.763 120.370 119.600 0.013 0.000 2.175 220 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 220 M C 1.850 178.160 176.300 0.016 0.000 1.063 220 M CA 1.053 56.362 55.300 0.015 0.000 1.119 220 M CB 0.185 32.792 32.600 0.012 0.000 1.377 220 M HN -0.204 nan 8.290 nan 0.000 0.415 221 V N 0.982 120.905 119.914 0.014 0.000 2.358 221 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 221 V C 1.753 177.861 176.094 0.023 0.000 1.047 221 V CA 1.958 64.266 62.300 0.013 0.000 1.035 221 V CB -0.878 30.951 31.823 0.010 0.000 0.658 221 V HN 0.467 nan 8.190 nan 0.000 0.452 222 D N -0.102 120.314 120.400 0.028 0.000 2.144 222 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 222 D C 2.259 178.604 176.300 0.076 0.000 0.984 222 D CA 1.801 55.826 54.000 0.042 0.000 0.834 222 D CB -0.317 40.496 40.800 0.022 0.000 0.955 222 D HN 0.393 nan 8.370 nan 0.000 0.465 223 T N 0.454 115.049 114.554 0.068 0.000 2.770 223 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 223 T C 2.303 177.079 174.700 0.128 0.000 1.039 223 T CA 0.627 62.796 62.100 0.115 0.000 1.142 223 T CB -0.317 68.596 68.868 0.075 0.000 0.868 223 T HN -0.044 nan 8.240 nan 0.000 0.435 224 V N 1.623 121.571 119.914 0.058 0.000 2.282 224 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 224 V C 2.552 178.645 176.094 -0.003 0.000 1.057 224 V CA 2.065 64.373 62.300 0.014 0.000 1.032 224 V CB -0.591 31.222 31.823 -0.017 0.000 0.645 224 V HN 0.564 nan 8.190 nan 0.000 0.447 225 E N -0.477 119.734 120.200 0.019 0.000 2.058 225 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 225 E C 2.136 178.765 176.600 0.049 0.000 0.997 225 E CA 1.831 58.240 56.400 0.015 0.000 0.801 225 E CB -0.240 29.484 29.700 0.039 0.000 0.746 225 E HN 0.614 nan 8.360 nan 0.000 0.450 226 F N 1.223 121.158 119.950 -0.026 0.000 2.126 226 F HA -0.182 4.345 4.527 0.000 0.000 0.299 226 F C 1.953 177.739 175.800 -0.023 0.000 1.096 226 F CA 1.300 59.289 58.000 -0.018 0.000 1.255 226 F CB -0.097 38.899 39.000 -0.007 0.000 0.997 226 F HN -0.005 nan 8.300 nan 0.000 0.479 227 L N -0.493 120.631 121.223 -0.163 0.000 2.191 227 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 227 L C 2.120 178.832 176.870 -0.263 0.000 1.103 227 L CA 0.674 55.369 54.840 -0.242 0.000 0.769 227 L CB -0.517 41.518 42.059 -0.039 0.000 0.908 227 L HN 0.134 nan 8.230 nan 0.000 0.438 228 V N -0.899 118.844 119.914 -0.285 0.000 3.621 228 V HA 0.071 4.191 4.120 -0.000 0.000 0.285 228 V C 1.289 177.110 176.094 -0.454 0.000 1.346 228 V CA 0.211 62.215 62.300 -0.493 0.000 1.104 228 V CB 0.172 31.771 31.823 -0.374 0.000 0.913 228 V HN 0.477 nan 8.190 nan 0.000 0.432 229 S N -0.232 115.290 115.700 -0.296 0.000 2.661 229 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 229 S C 1.597 176.104 174.600 -0.156 0.000 1.225 229 S CA 0.266 58.366 58.200 -0.167 0.000 0.986 229 S CB 1.241 64.384 63.200 -0.095 0.000 1.008 229 S HN 0.522 nan 8.310 nan 0.000 0.565 230 S N 0.186 115.846 115.700 -0.067 0.000 2.447 230 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 230 S C 1.170 175.739 174.600 -0.051 0.000 1.006 230 S CA 0.461 58.645 58.200 -0.026 0.000 0.957 230 S CB -0.656 62.544 63.200 0.001 0.000 0.773 230 S HN 0.762 nan 8.310 nan 0.000 0.507 231 K N 1.273 121.617 120.400 -0.094 0.000 2.525 231 K HA 0.287 4.607 4.320 -0.000 0.000 0.192 231 K C 1.142 177.638 176.600 -0.174 0.000 1.029 231 K CA 0.649 56.899 56.287 -0.061 0.000 1.029 231 K CB -0.062 32.490 32.500 0.086 0.000 0.814 231 K HN 0.497 nan 8.250 nan 0.000 0.503 232 A N 0.724 123.358 122.820 -0.310 0.000 2.589 232 A HA 0.095 4.415 4.320 -0.000 0.000 0.283 232 A C 0.466 177.978 177.584 -0.120 0.000 1.187 232 A CA -0.302 51.517 52.037 -0.364 0.000 0.957 232 A CB 0.306 18.828 19.000 -0.796 0.000 1.175 232 A HN 0.007 nan 8.150 nan 0.000 0.532 233 D N 0.158 120.533 120.400 -0.042 0.000 2.219 233 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 233 D C 1.412 177.703 176.300 -0.015 0.000 0.970 233 D CA 1.041 55.042 54.000 0.002 0.000 0.851 233 D CB 0.007 40.815 40.800 0.013 0.000 0.943 233 D HN 0.324 nan 8.370 nan 0.000 0.488 234 M N 0.285 119.879 119.600 -0.009 0.000 2.563 234 M HA 0.148 4.628 4.480 -0.000 0.000 0.231 234 M C 0.351 176.654 176.300 0.005 0.000 1.136 234 M CA 0.104 55.403 55.300 -0.002 0.000 1.026 234 M CB -0.023 32.583 32.600 0.009 0.000 1.597 234 M HN -0.102 nan 8.290 nan 0.000 0.495 235 I N 2.153 122.725 120.570 0.004 0.000 2.315 235 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 235 I C 0.016 176.137 176.117 0.007 0.000 1.006 235 I CA -0.391 60.920 61.300 0.018 0.000 1.265 235 I CB 0.623 38.642 38.000 0.032 0.000 1.387 235 I HN -0.006 nan 8.210 nan 0.000 0.475 236 R N 4.471 124.975 120.500 0.007 0.000 2.532 236 R HA 0.384 4.724 4.340 -0.000 0.000 0.297 236 R C 0.414 176.715 176.300 0.002 0.000 0.984 236 R CA -0.734 55.363 56.100 -0.005 0.000 0.884 236 R CB 1.669 31.959 30.300 -0.017 0.000 1.182 236 R HN 0.911 nan 8.270 nan 0.000 0.442 237 G N 1.951 110.753 108.800 0.002 0.000 2.179 237 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 237 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 237 G C -0.005 174.907 174.900 0.020 0.000 1.010 237 G CA 0.148 45.253 45.100 0.008 0.000 0.736 237 G HN 0.412 nan 8.290 nan 0.000 0.513 238 Q N 0.206 120.021 119.800 0.026 0.000 2.259 238 Q HA 0.581 4.921 4.340 -0.000 0.000 0.246 238 Q C 0.023 176.044 176.000 0.035 0.000 0.920 238 Q CA 0.151 55.974 55.803 0.034 0.000 0.895 238 Q CB 1.468 30.233 28.738 0.045 0.000 1.220 238 Q HN 0.231 nan 8.270 nan 0.000 0.439 239 T N 2.727 117.302 114.554 0.035 0.000 2.809 239 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 239 T C 0.026 174.747 174.700 0.035 0.000 1.015 239 T CA -0.464 61.656 62.100 0.033 0.000 0.954 239 T CB 0.271 69.158 68.868 0.031 0.000 0.950 239 T HN 0.260 nan 8.240 nan 0.000 0.450 240 I N 3.778 124.371 120.570 0.038 0.000 2.331 240 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 240 I C 0.157 176.291 176.117 0.029 0.000 0.998 240 I CA -0.458 60.864 61.300 0.037 0.000 1.267 240 I CB 0.787 38.817 38.000 0.050 0.000 1.386 240 I HN 0.527 nan 8.210 nan 0.000 0.476 241 I N 6.678 127.263 120.570 0.023 0.000 2.352 241 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 241 I C -0.468 175.658 176.117 0.015 0.000 1.036 241 I CA -0.471 60.840 61.300 0.020 0.000 1.336 241 I CB 0.869 38.879 38.000 0.018 0.000 1.407 241 I HN 0.221 nan 8.210 nan 0.000 0.497 242 V N 6.194 126.116 119.914 0.014 0.000 2.284 242 V HA 0.282 4.402 4.120 -0.000 0.000 0.274 242 V C -0.356 175.743 176.094 0.008 0.000 1.023 242 V CA -0.277 62.028 62.300 0.010 0.000 0.808 242 V CB 0.860 32.690 31.823 0.012 0.000 1.035 242 V HN 0.930 nan 8.190 nan 0.000 0.445 243 D N 2.334 122.737 120.400 0.005 0.000 2.682 243 D HA 0.127 4.767 4.640 -0.000 0.000 0.291 243 D C 1.143 177.442 176.300 -0.001 0.000 1.585 243 D CA 0.344 54.346 54.000 0.003 0.000 0.845 243 D CB 0.048 40.851 40.800 0.005 0.000 1.323 243 D HN 0.738 nan 8.370 nan 0.000 0.438 244 G N 0.512 109.311 108.800 -0.002 0.000 2.233 244 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.270 244 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.270 244 G C 1.311 176.209 174.900 -0.003 0.000 1.011 244 G CA 0.972 46.070 45.100 -0.003 0.000 0.762 244 G HN 1.528 nan 8.290 nan 0.000 0.511 245 G N -1.115 107.684 108.800 -0.002 0.000 2.157 245 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 245 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 245 G C 1.184 176.081 174.900 -0.006 0.000 0.979 245 G CA 1.250 46.348 45.100 -0.003 0.000 0.650 245 G HN 1.012 nan 8.290 nan 0.000 0.529 246 R N 1.215 121.711 120.500 -0.006 0.000 2.096 246 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 246 R C 2.917 179.210 176.300 -0.012 0.000 1.139 246 R CA 2.529 58.623 56.100 -0.011 0.000 0.952 246 R CB -0.490 29.803 30.300 -0.010 0.000 0.854 246 R HN 0.831 nan 8.270 nan 0.000 0.436 247 S N -0.187 115.509 115.700 -0.008 0.000 2.500 247 S HA -0.066 4.404 4.470 -0.000 0.000 0.239 247 S C 1.555 176.148 174.600 -0.011 0.000 0.989 247 S CA 0.750 58.945 58.200 -0.009 0.000 0.951 247 S CB -0.049 63.151 63.200 -0.000 0.000 0.759 247 S HN 0.398 nan 8.310 nan 0.000 0.523 248 L N 0.503 121.721 121.223 -0.009 0.000 3.014 248 L HA 0.419 4.759 4.340 -0.000 0.000 0.263 248 L C 1.481 178.346 176.870 -0.009 0.000 1.207 248 L CA -0.135 54.700 54.840 -0.009 0.000 1.017 248 L CB -0.019 42.038 42.059 -0.004 0.000 1.360 248 L HN 0.213 nan 8.230 nan 0.000 0.560 249 L N -0.064 121.152 121.223 -0.012 0.000 2.137 249 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 249 L C 2.697 179.572 176.870 0.007 0.000 1.085 249 L CA 1.645 56.478 54.840 -0.011 0.000 0.760 249 L CB -0.411 41.637 42.059 -0.018 0.000 0.893 249 L HN 0.409 nan 8.230 nan 0.000 0.434 250 V N -0.439 119.477 119.914 0.003 0.000 2.332 250 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 250 V C 2.187 178.325 176.094 0.072 0.000 1.055 250 V CA 1.829 64.144 62.300 0.026 0.000 1.038 250 V CB -0.274 31.540 31.823 -0.016 0.000 0.651 250 V HN 0.384 nan 8.190 nan 0.000 0.450 251 L N -0.065 121.176 121.223 0.030 0.000 2.109 251 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 251 L C 2.882 179.768 176.870 0.027 0.000 1.086 251 L CA 1.979 56.844 54.840 0.041 0.000 0.760 251 L CB -0.655 41.415 42.059 0.018 0.000 0.910 251 L HN 0.439 nan 8.230 nan 0.000 0.437 252 E N -0.647 119.534 120.200 -0.032 0.000 2.072 252 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 252 E C 1.971 178.364 176.600 -0.346 0.000 0.985 252 E CA 1.351 57.646 56.400 -0.175 0.000 0.801 252 E CB -0.342 29.279 29.700 -0.131 0.000 0.750 252 E HN 0.553 nan 8.360 nan 0.000 0.452 253 H N 0.909 119.861 119.070 -0.198 0.000 2.319 253 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 253 H C 2.212 177.485 175.328 -0.091 0.000 1.097 253 H CA 2.195 58.156 56.048 -0.145 0.000 1.285 253 H CB -0.158 29.580 29.762 -0.039 0.000 1.368 253 H HN 0.187 nan 8.280 nan 0.000 0.495 254 H N -1.065 117.931 119.070 -0.124 0.000 2.276 254 H HA 0.010 4.566 4.556 0.000 0.000 0.301 254 H C 0.240 175.551 175.328 -0.028 0.000 1.073 254 H CA 1.857 57.851 56.048 -0.090 0.000 1.311 254 H CB 0.183 29.966 29.762 0.035 0.000 1.379 254 H HN 0.577 nan 8.280 nan 0.000 0.494 255 H N 0.000 119.099 119.070 0.048 0.000 2.539 255 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 255 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 255 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496