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 1w0c_1_E DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.937 176.094 -0.262 0.000 1.182 6 V CA 0.000 62.173 62.300 -0.212 0.000 1.235 6 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 7 P HA 0.497 nan 4.420 nan 0.000 0.278 7 P C -0.932 176.268 177.300 -0.168 0.000 1.238 7 P CA -0.168 62.742 63.100 -0.317 0.000 0.794 7 P CB 1.755 33.096 31.700 -0.599 0.000 0.955 8 V N 1.682 121.587 119.914 -0.014 0.000 2.495 8 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 8 V C 0.194 176.370 176.094 0.136 0.000 1.031 8 V CA -0.699 61.578 62.300 -0.039 0.000 0.871 8 V CB 1.473 33.228 31.823 -0.115 0.000 0.988 8 V HN 0.830 nan 8.190 nan 0.000 0.432 9 A N 4.574 127.438 122.820 0.073 0.000 2.342 9 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 9 A C -1.227 176.410 177.584 0.087 0.000 1.125 9 A CA -0.567 51.486 52.037 0.027 0.000 0.785 9 A CB 1.448 20.344 19.000 -0.174 0.000 1.221 9 A HN 0.824 nan 8.150 nan 0.000 0.463 10 L N 3.211 124.509 121.223 0.124 0.000 2.287 10 L HA 0.702 5.042 4.340 -0.000 0.000 0.287 10 L C -1.134 175.793 176.870 0.095 0.000 1.022 10 L CA -0.221 54.707 54.840 0.146 0.000 0.814 10 L CB 1.526 43.697 42.059 0.188 0.000 1.217 10 L HN 0.376 nan 8.230 nan 0.000 0.420 11 V N 4.004 123.984 119.914 0.111 0.000 2.407 11 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 11 V C 0.278 176.467 176.094 0.159 0.000 1.018 11 V CA -0.398 61.958 62.300 0.094 0.000 0.842 11 V CB 1.726 33.593 31.823 0.072 0.000 0.996 11 V HN 0.892 nan 8.190 nan 0.000 0.426 12 T N 0.732 115.373 114.554 0.145 0.000 2.904 12 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 12 T C 1.072 175.939 174.700 0.278 0.000 1.018 12 T CA 0.272 62.532 62.100 0.266 0.000 1.075 12 T CB 1.391 70.318 68.868 0.099 0.000 0.986 12 T HN 1.872 nan 8.240 nan 0.000 0.523 13 G N 0.628 109.660 108.800 0.386 0.000 2.356 13 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.296 13 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.296 13 G C 0.771 175.758 174.900 0.145 0.000 1.022 13 G CA 0.118 45.345 45.100 0.211 0.000 0.961 13 G HN 1.491 nan 8.290 nan 0.000 0.510 14 A N -0.909 121.997 122.820 0.143 0.000 2.208 14 A HA 0.627 4.947 4.320 -0.000 0.000 0.209 14 A C 2.512 180.137 177.584 0.069 0.000 1.161 14 A CA 1.427 53.526 52.037 0.104 0.000 0.782 14 A CB -0.195 18.876 19.000 0.118 0.000 0.816 14 A HN 1.719 nan 8.150 nan 0.000 0.477 15 A N 0.464 123.323 122.820 0.064 0.000 1.930 15 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 15 A C 1.269 178.861 177.584 0.012 0.000 1.175 15 A CA 1.451 53.501 52.037 0.020 0.000 0.627 15 A CB -0.102 18.900 19.000 0.003 0.000 0.815 15 A HN 0.622 nan 8.150 nan 0.000 0.443 16 K N -3.194 117.224 120.400 0.030 0.000 2.430 16 K HA 0.647 4.967 4.320 -0.000 0.000 0.268 16 K C -0.031 176.589 176.600 0.033 0.000 1.043 16 K CA -0.829 55.473 56.287 0.024 0.000 0.899 16 K CB 1.485 33.997 32.500 0.020 0.000 1.472 16 K HN 0.121 nan 8.250 nan 0.000 0.451 17 R N -0.814 119.703 120.500 0.028 0.000 3.853 17 R HA -0.284 4.056 4.340 -0.000 0.000 0.440 17 R C 1.666 177.983 176.300 0.028 0.000 0.241 17 R CA 1.683 57.801 56.100 0.030 0.000 1.395 17 R CB -1.919 28.402 30.300 0.035 0.000 0.984 17 R HN 0.612 nan 8.270 nan 0.000 0.570 18 L N 0.093 121.333 121.223 0.028 0.000 2.046 18 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 18 L C 2.568 179.456 176.870 0.030 0.000 1.077 18 L CA 1.942 56.797 54.840 0.025 0.000 0.747 18 L CB -0.957 41.113 42.059 0.019 0.000 0.896 18 L HN 0.863 nan 8.230 nan 0.000 0.432 19 G N 0.174 108.998 108.800 0.040 0.000 2.422 19 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 19 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 19 G C 1.759 176.684 174.900 0.042 0.000 1.146 19 G CA 0.859 45.988 45.100 0.049 0.000 0.769 19 G HN 0.280 nan 8.290 nan 0.000 0.547 20 R N 0.359 120.880 120.500 0.035 0.000 2.070 20 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 20 R C 2.703 179.015 176.300 0.020 0.000 1.138 20 R CA 1.949 58.063 56.100 0.023 0.000 0.936 20 R CB -0.822 29.486 30.300 0.015 0.000 0.839 20 R HN 0.244 nan 8.270 nan 0.000 0.429 21 S N -0.085 115.628 115.700 0.021 0.000 2.365 21 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 21 S C 1.879 176.494 174.600 0.024 0.000 1.039 21 S CA 1.732 59.946 58.200 0.022 0.000 1.033 21 S CB -0.302 62.911 63.200 0.023 0.000 0.887 21 S HN 0.389 nan 8.310 nan 0.000 0.447 22 I N 1.225 121.808 120.570 0.021 0.000 2.179 22 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 22 I C 2.690 178.812 176.117 0.009 0.000 1.088 22 I CA 1.198 62.504 61.300 0.010 0.000 1.357 22 I CB -0.502 37.500 38.000 0.004 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 A N 0.354 123.187 122.820 0.022 0.000 1.877 23 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 23 A C 2.216 179.834 177.584 0.056 0.000 1.186 23 A CA 1.822 53.879 52.037 0.033 0.000 0.620 23 A CB -0.615 18.408 19.000 0.038 0.000 0.822 23 A HN 0.449 nan 8.150 nan 0.000 0.443 24 E N -0.744 119.480 120.200 0.040 0.000 2.051 24 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 24 E C 2.197 178.856 176.600 0.099 0.000 0.991 24 E CA 0.762 57.194 56.400 0.053 0.000 0.799 24 E CB -0.409 29.306 29.700 0.025 0.000 0.748 24 E HN 0.601 nan 8.360 nan 0.000 0.449 25 G N 1.364 110.205 108.800 0.067 0.000 2.459 25 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 25 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 25 G C 1.586 176.538 174.900 0.086 0.000 1.183 25 G CA 0.682 45.823 45.100 0.068 0.000 0.776 25 G HN 0.081 nan 8.290 nan 0.000 0.552 26 L N -0.565 120.689 121.223 0.052 0.000 2.046 26 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 26 L C 2.693 179.687 176.870 0.206 0.000 1.077 26 L CA 1.411 56.272 54.840 0.035 0.000 0.747 26 L CB -0.530 41.414 42.059 -0.192 0.000 0.896 26 L HN 0.326 nan 8.230 nan 0.000 0.432 27 H N 0.263 119.379 119.070 0.076 0.000 2.387 27 H HA -0.165 4.391 4.556 0.000 0.000 0.299 27 H C 2.054 177.421 175.328 0.065 0.000 1.099 27 H CA 1.561 57.652 56.048 0.072 0.000 1.315 27 H CB 0.347 30.134 29.762 0.041 0.000 1.380 27 H HN 0.354 nan 8.280 nan 0.000 0.513 28 A N 0.876 123.798 122.820 0.169 0.000 2.067 28 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 28 A C 1.999 179.607 177.584 0.041 0.000 1.158 28 A CA 1.166 53.260 52.037 0.095 0.000 0.661 28 A CB -0.067 18.995 19.000 0.103 0.000 0.801 28 A HN 0.378 nan 8.150 nan 0.000 0.452 29 E N -1.290 118.959 120.200 0.081 0.000 2.489 29 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 29 E C 1.171 177.748 176.600 -0.037 0.000 1.057 29 E CA 0.668 57.109 56.400 0.068 0.000 0.866 29 E CB 0.072 29.879 29.700 0.179 0.000 0.916 29 E HN 0.763 nan 8.360 nan 0.000 0.500 30 G N 0.694 109.435 108.800 -0.097 0.000 2.184 30 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 30 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 30 G C -0.085 174.643 174.900 -0.288 0.000 0.995 30 G CA -0.395 44.568 45.100 -0.229 0.000 0.651 30 G HN 0.221 nan 8.290 nan 0.000 0.511 31 Y N 1.527 121.706 120.300 -0.202 0.000 2.411 31 Y HA 0.469 5.019 4.550 0.000 0.000 0.333 31 Y C 1.141 176.876 175.900 -0.274 0.000 1.186 31 Y CA 0.495 58.470 58.100 -0.208 0.000 1.381 31 Y CB 0.924 39.309 38.460 -0.126 0.000 1.273 31 Y HN 0.450 nan 8.280 nan 0.000 0.546 32 A N 3.254 125.912 122.820 -0.270 0.000 2.401 32 A HA 0.550 4.870 4.320 -0.000 0.000 0.259 32 A C -0.824 176.516 177.584 -0.407 0.000 1.103 32 A CA -0.514 51.194 52.037 -0.548 0.000 0.789 32 A CB 0.155 18.306 19.000 -1.414 0.000 1.035 32 A HN 0.531 nan 8.150 nan 0.000 0.491 33 V N 2.398 122.211 119.914 -0.169 0.000 2.444 33 V HA 0.236 4.356 4.120 -0.000 0.000 0.294 33 V C -0.079 176.156 176.094 0.234 0.000 1.022 33 V CA -0.701 61.627 62.300 0.045 0.000 0.850 33 V CB 1.258 33.150 31.823 0.115 0.000 0.992 33 V HN 1.011 nan 8.190 nan 0.000 0.426 34 C N 7.774 127.247 119.300 0.287 0.000 2.322 34 C HA 0.519 4.979 4.460 -0.000 0.000 0.343 34 C C 0.266 175.394 174.990 0.231 0.000 1.190 34 C CA -0.655 58.565 59.018 0.337 0.000 1.704 34 C CB -1.637 26.313 27.740 0.350 0.000 2.293 34 C HN 0.775 nan 8.230 nan 0.000 0.523 35 L N 7.965 129.314 121.223 0.210 0.000 2.283 35 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 35 L C 0.865 177.885 176.870 0.250 0.000 1.073 35 L CA 0.104 55.058 54.840 0.191 0.000 0.822 35 L CB -0.024 42.118 42.059 0.139 0.000 1.186 35 L HN 0.700 nan 8.230 nan 0.000 0.436 36 H N 4.801 123.971 119.070 0.167 0.000 2.487 36 H HA 0.402 4.958 4.556 -0.000 0.000 0.333 36 H C -1.383 174.082 175.328 0.229 0.000 1.114 36 H CA -0.425 55.716 56.048 0.155 0.000 1.310 36 H CB 1.527 31.340 29.762 0.085 0.000 1.462 36 H HN 0.600 nan 8.280 nan 0.000 0.516 37 Y N 1.920 121.687 120.300 -0.888 0.000 2.625 37 Y HA 0.270 4.820 4.550 -0.000 0.000 0.338 37 Y C 0.089 175.682 175.900 -0.511 0.000 1.123 37 Y CA -0.907 56.848 58.100 -0.575 0.000 1.046 37 Y CB 1.276 39.617 38.460 -0.197 0.000 1.299 37 Y HN 0.708 nan 8.280 nan 0.000 0.464 38 H N 0.584 119.536 119.070 -0.196 0.000 2.249 38 H HA 0.423 4.979 4.556 -0.000 0.000 0.261 38 H C 0.879 176.261 175.328 0.090 0.000 0.976 38 H CA 0.095 56.086 56.048 -0.095 0.000 1.322 38 H CB 0.747 30.533 29.762 0.041 0.000 1.418 38 H HN 0.785 nan 8.280 nan 0.000 0.561 39 R N 0.210 120.691 120.500 -0.031 0.000 2.282 39 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 39 R C 0.221 176.555 176.300 0.057 0.000 0.909 39 R CA 0.142 56.188 56.100 -0.090 0.000 1.039 39 R CB 0.814 31.006 30.300 -0.179 0.000 1.015 39 R HN 0.007 nan 8.270 nan 0.000 0.513 40 S N 1.191 116.962 115.700 0.118 0.000 3.700 40 S HA 0.230 4.700 4.470 -0.000 0.000 0.192 40 S C 0.823 175.283 174.600 -0.233 0.000 1.430 40 S CA -0.316 57.876 58.200 -0.014 0.000 0.999 40 S CB 1.100 64.302 63.200 0.003 0.000 1.411 40 S HN 0.327 nan 8.310 nan 0.000 0.491 41 A N 2.405 125.059 122.820 -0.277 0.000 1.877 41 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 41 A C 2.318 179.651 177.584 -0.418 0.000 1.186 41 A CA 1.582 53.257 52.037 -0.605 0.000 0.620 41 A CB -0.960 17.915 19.000 -0.210 0.000 0.822 41 A HN 0.699 nan 8.150 nan 0.000 0.443 42 A N -0.103 122.587 122.820 -0.216 0.000 1.883 42 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 42 A C 1.882 179.377 177.584 -0.148 0.000 1.186 42 A CA 2.041 53.990 52.037 -0.147 0.000 0.624 42 A CB -0.595 18.351 19.000 -0.089 0.000 0.822 42 A HN 0.526 nan 8.150 nan 0.000 0.444 43 E N 0.007 120.121 120.200 -0.143 0.000 2.110 43 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 43 E C 2.181 178.704 176.600 -0.128 0.000 0.988 43 E CA 1.273 57.609 56.400 -0.107 0.000 0.804 43 E CB -0.385 29.273 29.700 -0.071 0.000 0.745 43 E HN 0.603 nan 8.360 nan 0.000 0.458 44 A N 1.230 123.917 122.820 -0.221 0.000 1.872 44 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 44 A C 1.843 179.328 177.584 -0.166 0.000 1.187 44 A CA 1.358 53.266 52.037 -0.214 0.000 0.614 44 A CB -0.440 18.312 19.000 -0.414 0.000 0.826 44 A HN 0.133 nan 8.150 nan 0.000 0.442 45 N N 0.780 119.352 118.700 -0.214 0.000 2.166 45 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 45 N C 1.866 177.328 175.510 -0.080 0.000 1.019 45 N CA 1.550 54.525 53.050 -0.125 0.000 0.856 45 N CB -0.606 37.803 38.487 -0.129 0.000 0.993 45 N HN 0.475 nan 8.380 nan 0.000 0.426 46 A N 1.255 124.024 122.820 -0.085 0.000 1.877 46 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 46 A C 2.257 179.810 177.584 -0.052 0.000 1.186 46 A CA 1.067 53.068 52.037 -0.059 0.000 0.620 46 A CB -0.770 18.196 19.000 -0.057 0.000 0.822 46 A HN 0.238 nan 8.150 nan 0.000 0.443 47 L N -0.158 121.031 121.223 -0.057 0.000 2.017 47 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 47 L C 2.588 179.425 176.870 -0.055 0.000 1.073 47 L CA 2.680 57.488 54.840 -0.053 0.000 0.745 47 L CB -0.892 41.141 42.059 -0.044 0.000 0.894 47 L HN 0.345 nan 8.230 nan 0.000 0.432 48 S N -0.831 114.846 115.700 -0.038 0.000 2.370 48 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 48 S C 2.157 176.749 174.600 -0.013 0.000 1.033 48 S CA 1.342 59.534 58.200 -0.013 0.000 1.011 48 S CB -0.531 62.672 63.200 0.006 0.000 0.852 48 S HN 0.682 nan 8.310 nan 0.000 0.457 49 A N 0.463 123.272 122.820 -0.019 0.000 1.883 49 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 49 A C 2.383 179.957 177.584 -0.017 0.000 1.186 49 A CA 2.346 54.377 52.037 -0.010 0.000 0.624 49 A CB -1.659 17.333 19.000 -0.014 0.000 0.822 49 A HN 0.580 nan 8.150 nan 0.000 0.444 50 T N 0.738 115.269 114.554 -0.037 0.000 2.595 50 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 50 T C 1.844 176.498 174.700 -0.077 0.000 1.058 50 T CA 1.692 63.763 62.100 -0.049 0.000 1.166 50 T CB -0.538 68.294 68.868 -0.060 0.000 0.863 50 T HN 0.390 nan 8.240 nan 0.000 0.415 51 L N 1.148 122.274 121.223 -0.162 0.000 2.013 51 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 51 L C 2.606 179.457 176.870 -0.030 0.000 1.073 51 L CA 1.253 55.891 54.840 -0.336 0.000 0.753 51 L CB -0.784 40.957 42.059 -0.530 0.000 0.890 51 L HN 0.254 nan 8.230 nan 0.000 0.432 52 N N 0.241 118.960 118.700 0.032 0.000 2.223 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 52 N C 1.860 177.420 175.510 0.083 0.000 1.016 52 N CA 1.444 54.553 53.050 0.099 0.000 0.863 52 N CB -0.165 38.376 38.487 0.089 0.000 0.983 52 N HN 0.338 nan 8.380 nan 0.000 0.429 53 A N 1.322 124.171 122.820 0.048 0.000 1.930 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 53 A C 2.216 179.836 177.584 0.059 0.000 1.175 53 A CA 0.945 53.008 52.037 0.044 0.000 0.627 53 A CB -0.228 18.786 19.000 0.023 0.000 0.815 53 A HN 0.198 nan 8.150 nan 0.000 0.443 54 R N -1.657 118.890 120.500 0.078 0.000 2.153 54 R HA 0.096 4.436 4.340 -0.000 0.000 0.218 54 R C 0.582 176.963 176.300 0.135 0.000 1.072 54 R CA 0.811 56.977 56.100 0.110 0.000 0.990 54 R CB 0.072 30.466 30.300 0.156 0.000 0.889 54 R HN 0.411 nan 8.270 nan 0.000 0.452 55 R N 0.552 121.150 120.500 0.164 0.000 2.658 55 R HA 0.220 4.560 4.340 -0.000 0.000 0.287 55 R C -2.965 173.427 176.300 0.153 0.000 1.209 55 R CA -1.628 54.554 56.100 0.137 0.000 1.046 55 R CB 1.694 32.056 30.300 0.104 0.000 1.247 55 R HN -0.179 nan 8.270 nan 0.000 0.405 56 P HA 0.034 nan 4.420 nan 0.000 0.266 56 P C -0.643 176.766 177.300 0.181 0.000 1.195 56 P CA 0.322 63.499 63.100 0.129 0.000 0.768 56 P CB 0.511 32.268 31.700 0.096 0.000 0.838 57 N N 1.413 120.248 118.700 0.225 0.000 2.738 57 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 57 N C -0.055 175.764 175.510 0.514 0.000 1.047 57 N CA 1.169 54.436 53.050 0.361 0.000 0.707 57 N CB -1.515 37.181 38.487 0.349 0.000 0.937 57 N HN 0.337 nan 8.380 nan 0.000 0.545 58 S N -2.056 113.883 115.700 0.399 0.000 2.629 58 S HA 0.693 5.163 4.470 -0.000 0.000 0.236 58 S C 0.216 175.030 174.600 0.357 0.000 1.010 58 S CA 0.188 58.574 58.200 0.310 0.000 0.981 58 S CB 0.866 64.233 63.200 0.277 0.000 0.919 58 S HN 0.900 nan 8.310 nan 0.000 0.514 59 A N 1.401 124.506 122.820 0.474 0.000 2.532 59 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 59 A C -0.855 176.891 177.584 0.269 0.000 1.058 59 A CA -0.973 51.286 52.037 0.371 0.000 0.729 59 A CB 0.726 19.829 19.000 0.172 0.000 1.285 59 A HN 0.833 nan 8.150 nan 0.000 0.396 60 I N -0.721 119.987 120.570 0.230 0.000 3.002 60 I HA 0.927 5.097 4.170 -0.000 0.000 0.310 60 I C 0.028 176.195 176.117 0.084 0.000 1.087 60 I CA -0.818 60.480 61.300 -0.004 0.000 1.017 60 I CB 2.483 40.286 38.000 -0.328 0.000 1.226 60 I HN 0.586 nan 8.210 nan 0.000 0.443 61 T N 0.773 115.372 114.554 0.076 0.000 2.895 61 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 61 T C -0.538 174.279 174.700 0.194 0.000 1.014 61 T CA -0.782 61.428 62.100 0.184 0.000 1.037 61 T CB 1.872 70.871 68.868 0.218 0.000 1.006 61 T HN 0.523 nan 8.240 nan 0.000 0.468 62 V N 2.511 122.562 119.914 0.229 0.000 2.655 62 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 62 V C -0.737 175.293 176.094 -0.108 0.000 1.082 62 V CA -0.798 61.564 62.300 0.104 0.000 0.899 62 V CB 1.870 33.770 31.823 0.127 0.000 1.014 62 V HN 0.978 nan 8.190 nan 0.000 0.429 63 Q N 3.273 122.897 119.800 -0.294 0.000 2.243 63 Q HA 0.833 5.173 4.340 -0.000 0.000 0.252 63 Q C -0.662 175.249 176.000 -0.148 0.000 0.909 63 Q CA -0.198 55.216 55.803 -0.648 0.000 0.922 63 Q CB 1.920 30.279 28.738 -0.633 0.000 1.215 63 Q HN 0.991 nan 8.270 nan 0.000 0.427 64 A N 3.485 126.301 122.820 -0.007 0.000 2.560 64 A HA 0.244 4.564 4.320 -0.000 0.000 0.300 64 A C -1.582 176.115 177.584 0.188 0.000 1.062 64 A CA -0.774 51.358 52.037 0.159 0.000 0.767 64 A CB 1.151 20.229 19.000 0.131 0.000 1.288 64 A HN 0.674 nan 8.150 nan 0.000 0.396 65 D N 2.117 122.535 120.400 0.029 0.000 2.325 65 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 65 D C 0.492 176.720 176.300 -0.121 0.000 1.196 65 D CA 0.013 53.851 54.000 -0.269 0.000 0.866 65 D CB 0.663 41.386 40.800 -0.129 0.000 1.101 65 D HN 0.407 nan 8.370 nan 0.000 0.476 66 L N 2.491 123.637 121.223 -0.127 0.000 2.628 66 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 66 L C 1.175 178.058 176.870 0.021 0.000 1.137 66 L CA -0.223 54.604 54.840 -0.022 0.000 0.909 66 L CB -0.041 42.016 42.059 -0.003 0.000 1.137 66 L HN 0.270 nan 8.230 nan 0.000 0.470 67 S N 0.570 116.264 115.700 -0.009 0.000 2.579 67 S HA -0.023 4.447 4.470 -0.000 0.000 0.275 67 S C 0.719 175.373 174.600 0.090 0.000 1.345 67 S CA -0.399 57.834 58.200 0.054 0.000 1.031 67 S CB 0.532 63.761 63.200 0.049 0.000 0.892 67 S HN 0.308 nan 8.310 nan 0.000 0.529 68 N N 2.677 121.451 118.700 0.123 0.000 3.193 68 N HA 0.169 4.909 4.740 -0.000 0.000 0.312 68 N C -0.614 174.960 175.510 0.107 0.000 1.261 68 N CA -0.189 52.944 53.050 0.139 0.000 1.208 68 N CB -0.804 37.774 38.487 0.151 0.000 1.471 68 N HN 0.489 nan 8.380 nan 0.000 0.548 69 V N -1.795 118.172 119.914 0.088 0.000 2.962 69 V HA 0.862 4.982 4.120 -0.000 0.000 0.313 69 V C 0.076 176.204 176.094 0.057 0.000 1.099 69 V CA -1.629 60.713 62.300 0.069 0.000 0.971 69 V CB 1.190 33.051 31.823 0.065 0.000 1.028 69 V HN 0.215 nan 8.190 nan 0.000 0.430 70 A N 2.432 125.280 122.820 0.047 0.000 2.409 70 A HA 0.651 4.971 4.320 -0.000 0.000 0.267 70 A C 0.601 178.206 177.584 0.034 0.000 1.127 70 A CA 0.085 52.143 52.037 0.035 0.000 0.795 70 A CB -0.388 18.629 19.000 0.029 0.000 1.061 70 A HN 1.112 nan 8.150 nan 0.000 0.502 71 T N 1.630 116.202 114.554 0.030 0.000 2.862 71 T HA 0.598 4.948 4.350 -0.000 0.000 0.276 71 T C 0.801 175.517 174.700 0.026 0.000 0.974 71 T CA 0.085 62.204 62.100 0.033 0.000 0.966 71 T CB 1.016 69.904 68.868 0.033 0.000 1.072 71 T HN 1.154 nan 8.240 nan 0.000 0.538 72 A N 1.819 124.655 122.820 0.027 0.000 2.520 72 A HA 0.440 4.760 4.320 -0.000 0.000 0.235 72 A C -1.571 176.022 177.584 0.016 0.000 1.065 72 A CA -0.940 51.111 52.037 0.022 0.000 0.764 72 A CB -1.247 17.767 19.000 0.024 0.000 1.002 72 A HN 0.677 nan 8.150 nan 0.000 0.502 82 P HA 0.518 nan 4.420 nan 0.000 0.290 82 P C -0.381 176.924 177.300 0.008 0.000 1.276 82 P CA -0.379 62.727 63.100 0.010 0.000 0.808 82 P CB 1.404 33.112 31.700 0.013 0.000 0.966 83 V N 3.299 123.218 119.914 0.008 0.000 2.427 83 V HA 0.164 4.284 4.120 -0.000 0.000 0.268 83 V C 1.151 177.248 176.094 0.005 0.000 1.046 83 V CA -0.255 62.046 62.300 0.001 0.000 0.970 83 V CB 0.145 31.965 31.823 -0.004 0.000 1.001 83 V HN 0.789 nan 8.190 nan 0.000 0.476 84 T N 2.694 117.249 114.554 0.002 0.000 2.813 84 T HA 0.236 4.586 4.350 -0.000 0.000 0.297 84 T C 1.075 175.771 174.700 -0.006 0.000 1.036 84 T CA -0.475 61.629 62.100 0.007 0.000 1.044 84 T CB 0.907 69.779 68.868 0.006 0.000 0.993 84 T HN 0.342 nan 8.240 nan 0.000 0.535 85 L N 0.788 122.022 121.223 0.020 0.000 2.079 85 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 85 L C 2.060 178.900 176.870 -0.049 0.000 1.081 85 L CA 1.635 56.502 54.840 0.045 0.000 0.752 85 L CB -1.471 40.697 42.059 0.181 0.000 0.896 85 L HN 0.812 nan 8.230 nan 0.000 0.433 86 F N -0.028 119.653 119.950 -0.449 0.000 2.134 86 F HA -0.210 4.317 4.527 0.000 0.000 0.299 86 F C 2.239 177.863 175.800 -0.293 0.000 1.097 86 F CA 2.161 59.734 58.000 -0.712 0.000 1.264 86 F CB -0.851 37.499 39.000 -1.083 0.000 1.001 86 F HN 0.088 nan 8.300 nan 0.000 0.479 87 T N 1.216 115.576 114.554 -0.323 0.000 2.652 87 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 87 T C 2.067 176.612 174.700 -0.258 0.000 1.039 87 T CA 1.769 63.684 62.100 -0.309 0.000 1.153 87 T CB -0.331 68.470 68.868 -0.111 0.000 0.863 87 T HN 0.270 nan 8.240 nan 0.000 0.428 88 R N 0.218 120.625 120.500 -0.156 0.000 2.091 88 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 88 R C 2.811 179.037 176.300 -0.123 0.000 1.136 88 R CA 1.559 57.597 56.100 -0.102 0.000 0.959 88 R CB -1.023 29.248 30.300 -0.048 0.000 0.856 88 R HN 0.407 nan 8.270 nan 0.000 0.437 89 C N 0.162 119.374 119.300 -0.147 0.000 2.432 89 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 89 C C 3.003 177.891 174.990 -0.171 0.000 1.249 89 C CA 0.744 59.693 59.018 -0.115 0.000 1.725 89 C CB -1.093 26.645 27.740 -0.004 0.000 2.028 89 C HN 0.604 nan 8.230 nan 0.000 0.477 90 A N 0.571 123.172 122.820 -0.366 0.000 1.917 90 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 90 A C 1.982 179.462 177.584 -0.174 0.000 1.182 90 A CA 1.996 53.826 52.037 -0.346 0.000 0.633 90 A CB -0.630 18.017 19.000 -0.587 0.000 0.819 90 A HN 0.747 nan 8.150 nan 0.000 0.448 91 E N -0.399 119.709 120.200 -0.154 0.000 2.208 91 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 91 E C 1.901 178.489 176.600 -0.020 0.000 0.988 91 E CA 0.449 56.805 56.400 -0.074 0.000 0.828 91 E CB -0.177 29.482 29.700 -0.069 0.000 0.763 91 E HN 0.574 nan 8.360 nan 0.000 0.478 92 L N 0.476 121.685 121.223 -0.023 0.000 1.994 92 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 92 L C 2.433 179.352 176.870 0.082 0.000 1.071 92 L CA 1.214 56.067 54.840 0.022 0.000 0.745 92 L CB -0.494 41.552 42.059 -0.022 0.000 0.892 92 L HN 0.115 nan 8.230 nan 0.000 0.431 93 V N 0.017 119.983 119.914 0.086 0.000 2.358 93 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 93 V C 2.751 178.980 176.094 0.225 0.000 1.047 93 V CA 1.575 63.981 62.300 0.177 0.000 1.035 93 V CB -0.817 31.102 31.823 0.160 0.000 0.658 93 V HN 0.479 nan 8.190 nan 0.000 0.452 94 A N 0.198 123.087 122.820 0.114 0.000 1.940 94 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 94 A C 2.438 180.117 177.584 0.158 0.000 1.176 94 A CA 2.033 54.139 52.037 0.115 0.000 0.631 94 A CB -0.782 18.227 19.000 0.015 0.000 0.814 94 A HN 0.588 nan 8.150 nan 0.000 0.446 95 A N -1.042 121.849 122.820 0.119 0.000 1.978 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 95 A C 2.265 179.931 177.584 0.137 0.000 1.170 95 A CA 1.801 53.898 52.037 0.100 0.000 0.636 95 A CB -1.204 17.841 19.000 0.074 0.000 0.810 95 A HN 0.628 nan 8.150 nan 0.000 0.448 96 C N -2.625 116.804 119.300 0.217 0.000 2.476 96 C HA -0.013 4.447 4.460 -0.000 0.000 0.278 96 C C 2.449 177.564 174.990 0.208 0.000 1.274 96 C CA 0.804 59.987 59.018 0.276 0.000 1.713 96 C CB -1.584 26.308 27.740 0.253 0.000 2.039 96 C HN 0.711 nan 8.230 nan 0.000 0.484 97 Y N 1.284 121.669 120.300 0.142 0.000 2.200 97 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 97 Y C 2.844 178.786 175.900 0.070 0.000 1.137 97 Y CA 1.999 60.160 58.100 0.102 0.000 1.163 97 Y CB -1.055 37.433 38.460 0.047 0.000 0.988 97 Y HN 0.245 nan 8.280 nan 0.000 0.518 98 T N -1.472 113.198 114.554 0.192 0.000 2.665 98 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 98 T C 1.572 176.275 174.700 0.006 0.000 1.035 98 T CA 2.224 64.372 62.100 0.081 0.000 1.151 98 T CB -0.453 68.449 68.868 0.056 0.000 0.862 98 T HN 0.483 nan 8.240 nan 0.000 0.438 99 H N -1.575 117.420 119.070 -0.125 0.000 2.384 99 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 99 H C 1.421 176.520 175.328 -0.381 0.000 1.057 99 H CA 1.119 56.946 56.048 -0.368 0.000 1.370 99 H CB 0.228 29.568 29.762 -0.703 0.000 1.417 99 H HN 0.325 nan 8.280 nan 0.000 0.527 100 W N -0.744 120.626 121.300 0.116 0.000 2.871 100 W HA 0.369 5.029 4.660 -0.000 0.000 0.340 100 W C 1.037 177.536 176.519 -0.033 0.000 1.058 100 W CA 0.778 58.147 57.345 0.041 0.000 1.633 100 W CB 0.338 29.836 29.460 0.064 0.000 1.067 100 W HN 0.455 nan 8.180 nan 0.000 0.554 101 G N 2.406 111.290 108.800 0.140 0.000 2.155 101 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 101 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 101 G C 0.253 175.093 174.900 -0.100 0.000 0.983 101 G CA 0.739 45.887 45.100 0.079 0.000 0.676 101 G HN 0.362 nan 8.290 nan 0.000 0.528 102 R N -2.440 117.849 120.500 -0.352 0.000 2.733 102 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 102 R C -1.545 174.324 176.300 -0.720 0.000 1.029 102 R CA -0.493 55.212 56.100 -0.657 0.000 0.888 102 R CB 1.066 31.244 30.300 -0.203 0.000 1.251 102 R HN 0.638 nan 8.270 nan 0.000 0.464 103 C N 1.689 120.658 119.300 -0.552 0.000 2.892 103 C HA 0.355 4.815 4.460 -0.000 0.000 0.360 103 C C -0.103 174.951 174.990 0.107 0.000 1.054 103 C CA -0.428 58.511 59.018 -0.131 0.000 1.326 103 C CB 0.737 28.452 27.740 -0.041 0.000 1.806 103 C HN 0.951 nan 8.230 nan 0.000 0.490 104 D N 1.940 122.476 120.400 0.228 0.000 2.324 104 D HA 0.129 4.769 4.640 -0.000 0.000 0.212 104 D C 0.286 176.931 176.300 0.575 0.000 0.984 104 D CA 0.953 55.146 54.000 0.322 0.000 0.885 104 D CB 0.884 41.742 40.800 0.098 0.000 0.996 104 D HN 0.370 nan 8.370 nan 0.000 0.505 105 V N 1.722 121.902 119.914 0.443 0.000 2.709 105 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 105 V C -1.039 175.159 176.094 0.172 0.000 1.062 105 V CA -0.925 61.506 62.300 0.218 0.000 0.901 105 V CB 2.842 34.628 31.823 -0.063 0.000 1.003 105 V HN -0.037 nan 8.190 nan 0.000 0.425 106 L N 6.081 127.255 121.223 -0.081 0.000 2.362 106 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 106 L C -0.952 175.839 176.870 -0.131 0.000 0.998 106 L CA -0.166 54.611 54.840 -0.106 0.000 0.820 106 L CB 2.056 43.937 42.059 -0.295 0.000 1.270 106 L HN 0.405 nan 8.230 nan 0.000 0.415 107 V N 5.020 124.898 119.914 -0.060 0.000 2.326 107 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 107 V C -0.279 175.802 176.094 -0.022 0.000 1.015 107 V CA -0.692 61.577 62.300 -0.051 0.000 0.823 107 V CB 1.171 32.971 31.823 -0.037 0.000 1.009 107 V HN 0.736 nan 8.190 nan 0.000 0.436 108 N N 3.973 122.652 118.700 -0.035 0.000 2.508 108 N HA 0.080 4.820 4.740 -0.000 0.000 0.253 108 N C 0.752 176.266 175.510 0.006 0.000 1.145 108 N CA 0.168 53.211 53.050 -0.013 0.000 0.973 108 N CB 0.710 39.182 38.487 -0.025 0.000 1.305 108 N HN 0.782 nan 8.380 nan 0.000 0.506 109 N N 1.226 119.947 118.700 0.034 0.000 2.463 109 N HA 0.061 4.801 4.740 -0.000 0.000 0.183 109 N C 0.198 175.753 175.510 0.075 0.000 1.064 109 N CA -0.190 52.889 53.050 0.048 0.000 0.879 109 N CB 0.289 38.808 38.487 0.054 0.000 1.148 109 N HN 0.374 nan 8.380 nan 0.000 0.451 110 A N 0.338 123.221 122.820 0.106 0.000 2.540 110 A HA 0.404 4.724 4.320 -0.000 0.000 0.239 110 A C -0.001 177.651 177.584 0.113 0.000 1.061 110 A CA 0.459 52.580 52.037 0.140 0.000 0.758 110 A CB -0.140 18.978 19.000 0.196 0.000 0.991 110 A HN 0.322 nan 8.150 nan 0.000 0.502 111 S N 1.615 117.395 115.700 0.135 0.000 2.590 111 S HA 0.505 4.975 4.470 -0.000 0.000 0.286 111 S C -0.429 174.286 174.600 0.191 0.000 1.147 111 S CA -0.063 58.223 58.200 0.143 0.000 0.963 111 S CB 0.509 63.794 63.200 0.143 0.000 1.124 111 S HN 1.685 nan 8.310 nan 0.000 0.458 112 S N 3.468 119.279 115.700 0.186 0.000 2.610 112 S HA 0.809 5.279 4.470 -0.000 0.000 0.273 112 S C -0.679 174.042 174.600 0.203 0.000 1.274 112 S CA -0.594 57.733 58.200 0.211 0.000 1.023 112 S CB 0.903 64.232 63.200 0.216 0.000 0.962 112 S HN 1.169 nan 8.310 nan 0.000 0.523 113 F N 2.995 122.935 119.950 -0.016 0.000 2.915 113 F HA 0.563 5.090 4.527 0.000 0.000 0.350 113 F C -1.816 174.018 175.800 0.057 0.000 1.248 113 F CA -0.734 57.202 58.000 -0.108 0.000 1.084 113 F CB 0.708 39.618 39.000 -0.149 0.000 1.391 113 F HN 0.804 nan 8.300 nan 0.000 0.548 114 Y N 3.260 123.358 120.300 -0.336 0.000 2.641 114 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 114 Y C -3.299 172.199 175.900 -0.670 0.000 1.174 114 Y CA -3.316 54.529 58.100 -0.425 0.000 1.057 114 Y CB 0.346 38.690 38.460 -0.193 0.000 1.322 114 Y HN 0.252 nan 8.280 nan 0.000 0.457 115 P HA 0.198 nan 4.420 nan 0.000 0.268 115 P C -0.289 176.823 177.300 -0.314 0.000 1.204 115 P CA 0.052 62.611 63.100 -0.901 0.000 0.768 115 P CB 0.660 31.972 31.700 -0.646 0.000 0.842 116 T N 0.272 114.671 114.554 -0.258 0.000 3.317 116 T HA 0.439 4.789 4.350 -0.000 0.000 0.361 116 T C -2.701 171.960 174.700 -0.065 0.000 1.499 116 T CA -2.364 59.686 62.100 -0.083 0.000 1.529 116 T CB -0.197 68.662 68.868 -0.014 0.000 0.997 116 T HN 0.067 nan 8.240 nan 0.000 0.624 117 P HA 0.288 nan 4.420 nan 0.000 0.269 117 P C 0.682 177.976 177.300 -0.009 0.000 1.209 117 P CA -0.580 62.496 63.100 -0.040 0.000 0.776 117 P CB 0.872 32.547 31.700 -0.042 0.000 0.876 118 L N 0.903 122.129 121.223 0.005 0.000 2.307 118 L HA 0.115 4.455 4.340 -0.000 0.000 0.211 118 L C 0.724 177.599 176.870 0.009 0.000 1.099 118 L CA 0.592 55.439 54.840 0.012 0.000 0.816 118 L CB -0.357 41.713 42.059 0.019 0.000 0.952 118 L HN 0.260 nan 8.230 nan 0.000 0.455 119 L N 0.035 121.262 121.223 0.007 0.000 2.325 119 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 119 L C 0.748 177.619 176.870 0.002 0.000 1.023 119 L CA -0.476 54.367 54.840 0.006 0.000 0.811 119 L CB 1.650 43.714 42.059 0.009 0.000 1.249 119 L HN 0.093 nan 8.230 nan 0.000 0.431 120 R N 0.740 121.241 120.500 0.001 0.000 2.391 120 R HA 0.281 4.621 4.340 -0.000 0.000 0.249 120 R C -0.256 176.044 176.300 -0.000 0.000 0.957 120 R CA -0.090 56.008 56.100 -0.002 0.000 1.093 120 R CB -0.333 29.966 30.300 -0.002 0.000 1.156 120 R HN 0.614 nan 8.270 nan 0.000 0.526 132 D N 0.685 121.086 120.400 0.002 0.000 2.454 132 D HA 0.109 4.749 4.640 -0.000 0.000 0.247 132 D C 2.551 178.857 176.300 0.010 0.000 1.143 132 D CA 0.418 54.421 54.000 0.004 0.000 0.972 132 D CB -0.142 40.661 40.800 0.004 0.000 1.070 132 D HN 0.220 nan 8.370 nan 0.000 0.433 133 R N 1.196 121.703 120.500 0.011 0.000 2.196 133 R HA -0.245 4.095 4.340 -0.000 0.000 0.244 133 R C 2.113 178.425 176.300 0.021 0.000 1.121 133 R CA 1.616 57.725 56.100 0.016 0.000 0.930 133 R CB -0.858 29.451 30.300 0.014 0.000 0.890 133 R HN 0.212 nan 8.270 nan 0.000 0.435 134 E N 0.828 121.039 120.200 0.018 0.000 2.055 134 E HA -0.250 4.100 4.350 -0.000 0.000 0.209 134 E C 2.119 178.735 176.600 0.026 0.000 1.036 134 E CA 1.941 58.354 56.400 0.022 0.000 0.849 134 E CB -0.607 29.102 29.700 0.016 0.000 0.767 134 E HN 0.481 nan 8.360 nan 0.000 0.461 135 A N 0.228 123.058 122.820 0.016 0.000 1.903 135 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 135 A C 2.227 179.836 177.584 0.042 0.000 1.191 135 A CA 2.507 54.552 52.037 0.013 0.000 0.638 135 A CB -0.599 18.398 19.000 -0.005 0.000 0.823 135 A HN 0.265 nan 8.150 nan 0.000 0.451 136 M N -0.903 118.722 119.600 0.042 0.000 2.156 136 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 136 M C 1.773 178.116 176.300 0.071 0.000 1.067 136 M CA 1.910 57.246 55.300 0.059 0.000 1.131 136 M CB -0.562 32.064 32.600 0.043 0.000 1.368 136 M HN 0.469 nan 8.290 nan 0.000 0.416 137 E N -0.923 119.312 120.200 0.057 0.000 2.110 137 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 137 E C 1.873 178.521 176.600 0.081 0.000 0.988 137 E CA 2.061 58.497 56.400 0.060 0.000 0.804 137 E CB -0.225 29.502 29.700 0.044 0.000 0.745 137 E HN 0.726 nan 8.360 nan 0.000 0.458 138 T N -2.361 112.244 114.554 0.085 0.000 3.035 138 T HA 0.187 4.537 4.350 -0.000 0.000 0.259 138 T C 1.993 176.790 174.700 0.162 0.000 1.078 138 T CA 0.544 62.708 62.100 0.107 0.000 1.132 138 T CB 0.009 68.928 68.868 0.085 0.000 0.900 138 T HN 0.124 nan 8.240 nan 0.000 0.480 139 A N 1.994 124.923 122.820 0.183 0.000 1.877 139 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 139 A C 2.598 180.313 177.584 0.219 0.000 1.186 139 A CA 2.133 54.343 52.037 0.289 0.000 0.620 139 A CB -1.571 17.608 19.000 0.298 0.000 0.822 139 A HN 0.506 nan 8.150 nan 0.000 0.443 140 T N 0.215 114.882 114.554 0.188 0.000 2.720 140 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 140 T C 2.157 177.005 174.700 0.246 0.000 1.037 140 T CA 1.692 63.929 62.100 0.228 0.000 1.144 140 T CB -0.386 68.577 68.868 0.159 0.000 0.864 140 T HN 0.596 nan 8.240 nan 0.000 0.444 141 A N 1.095 124.022 122.820 0.178 0.000 1.897 141 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 141 A C 2.106 179.793 177.584 0.171 0.000 1.181 141 A CA 1.803 53.936 52.037 0.161 0.000 0.620 141 A CB -0.613 18.459 19.000 0.120 0.000 0.821 141 A HN 0.475 nan 8.150 nan 0.000 0.443 142 D N -0.119 120.386 120.400 0.173 0.000 2.085 142 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 142 D C 1.897 178.270 176.300 0.121 0.000 0.981 142 D CA 1.224 55.323 54.000 0.166 0.000 0.834 142 D CB -0.219 40.730 40.800 0.248 0.000 0.992 142 D HN 0.346 nan 8.370 nan 0.000 0.457 143 L N -0.710 120.555 121.223 0.069 0.000 2.017 143 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 143 L C 2.372 179.186 176.870 -0.094 0.000 1.073 143 L CA 0.889 55.688 54.840 -0.069 0.000 0.745 143 L CB -0.491 41.458 42.059 -0.183 0.000 0.894 143 L HN 0.067 nan 8.230 nan 0.000 0.432 144 F N 0.077 120.038 119.950 0.017 0.000 2.259 144 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 144 F C 2.369 178.179 175.800 0.018 0.000 1.088 144 F CA 1.204 59.207 58.000 0.005 0.000 1.358 144 F CB -0.885 38.115 39.000 0.000 0.000 1.040 144 F HN -0.007 nan 8.300 nan 0.000 0.505 145 G N -0.355 108.569 108.800 0.208 0.000 2.484 145 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 145 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 145 G C 1.838 176.802 174.900 0.108 0.000 1.219 145 G CA 1.216 46.410 45.100 0.157 0.000 0.791 145 G HN 0.415 nan 8.290 nan 0.000 0.550 146 S N 0.926 116.675 115.700 0.082 0.000 2.368 146 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 146 S C 2.040 176.668 174.600 0.046 0.000 1.030 146 S CA 1.546 59.787 58.200 0.068 0.000 0.999 146 S CB -0.427 62.824 63.200 0.085 0.000 0.844 146 S HN 0.358 nan 8.310 nan 0.000 0.459 147 N N 1.487 120.194 118.700 0.011 0.000 2.376 147 N HA 0.265 5.005 4.740 -0.000 0.000 0.177 147 N C 1.414 176.902 175.510 -0.037 0.000 1.024 147 N CA 1.178 54.203 53.050 -0.042 0.000 0.893 147 N CB 0.093 38.494 38.487 -0.143 0.000 0.980 147 N HN 0.655 nan 8.380 nan 0.000 0.439 148 A N -0.040 122.789 122.820 0.016 0.000 1.786 148 A HA 0.215 4.535 4.320 -0.000 0.000 0.208 148 A C 1.677 179.296 177.584 0.058 0.000 1.787 148 A CA -0.141 51.924 52.037 0.046 0.000 1.125 148 A CB 0.035 19.099 19.000 0.107 0.000 1.082 148 A HN -0.054 nan 8.150 nan 0.000 0.534 149 I N 1.302 121.924 120.570 0.085 0.000 2.163 149 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 149 I C 2.921 179.061 176.117 0.038 0.000 1.081 149 I CA 1.832 63.138 61.300 0.010 0.000 1.353 149 I CB -1.723 36.328 38.000 0.084 0.000 1.054 149 I HN 0.354 nan 8.210 nan 0.000 0.407 150 A N 1.672 124.577 122.820 0.143 0.000 1.877 150 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 150 A C 0.262 177.922 177.584 0.126 0.000 1.186 150 A CA 1.701 53.853 52.037 0.193 0.000 0.620 150 A CB -2.081 16.992 19.000 0.122 0.000 0.822 150 A HN 0.271 nan 8.150 nan 0.000 0.443 151 P HA -0.245 nan 4.420 nan 0.000 0.216 151 P C 1.508 178.832 177.300 0.040 0.000 1.157 151 P CA 1.670 64.792 63.100 0.037 0.000 0.880 151 P CB -0.251 31.461 31.700 0.021 0.000 0.791 152 Y N -0.692 119.551 120.300 -0.096 0.000 2.128 152 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 152 Y C 2.037 177.909 175.900 -0.047 0.000 1.154 152 Y CA 1.665 59.673 58.100 -0.152 0.000 1.149 152 Y CB -1.054 37.212 38.460 -0.323 0.000 0.976 152 Y HN -0.185 nan 8.280 nan 0.000 0.505 153 F N -0.235 119.763 119.950 0.080 0.000 2.186 153 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 153 F C 2.260 178.073 175.800 0.021 0.000 1.090 153 F CA 1.067 59.124 58.000 0.095 0.000 1.307 153 F CB -1.135 38.046 39.000 0.301 0.000 1.019 153 F HN 0.073 nan 8.300 nan 0.000 0.489 154 L N -0.322 121.006 121.223 0.176 0.000 1.989 154 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 154 L C 2.444 179.370 176.870 0.094 0.000 1.071 154 L CA 1.402 56.303 54.840 0.101 0.000 0.749 154 L CB -0.689 41.402 42.059 0.053 0.000 0.890 154 L HN 0.088 nan 8.230 nan 0.000 0.431 155 I N -0.476 120.098 120.570 0.006 0.000 2.208 155 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 155 I C 2.691 178.816 176.117 0.012 0.000 1.097 155 I CA 1.360 62.642 61.300 -0.030 0.000 1.363 155 I CB -0.383 37.551 38.000 -0.110 0.000 1.051 155 I HN 0.277 nan 8.210 nan 0.000 0.413 156 K N 1.099 121.465 120.400 -0.058 0.000 2.009 156 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 156 K C 2.249 179.002 176.600 0.255 0.000 1.049 156 K CA 1.742 58.054 56.287 0.041 0.000 0.929 156 K CB -0.154 32.429 32.500 0.139 0.000 0.714 156 K HN 0.310 nan 8.250 nan 0.000 0.440 157 A N 0.745 123.713 122.820 0.247 0.000 1.877 157 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 157 A C 2.006 179.684 177.584 0.157 0.000 1.186 157 A CA 1.480 53.623 52.037 0.177 0.000 0.620 157 A CB -0.885 18.139 19.000 0.039 0.000 0.822 157 A HN 0.485 nan 8.150 nan 0.000 0.443 158 F N 0.924 120.896 119.950 0.036 0.000 2.120 158 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 158 F C 2.502 178.281 175.800 -0.035 0.000 1.095 158 F CA 1.562 59.584 58.000 0.037 0.000 1.249 158 F CB -0.318 38.699 39.000 0.027 0.000 0.995 158 F HN 0.254 nan 8.300 nan 0.000 0.480 159 A N -0.899 122.020 122.820 0.165 0.000 1.898 159 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 159 A C 2.120 179.622 177.584 -0.138 0.000 1.183 159 A CA 1.450 53.473 52.037 -0.023 0.000 0.622 159 A CB -1.172 17.763 19.000 -0.108 0.000 0.824 159 A HN 0.553 nan 8.150 nan 0.000 0.444 160 H N -0.264 118.788 119.070 -0.030 0.000 2.422 160 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 160 H C 2.226 177.480 175.328 -0.124 0.000 1.098 160 H CA 1.568 57.584 56.048 -0.053 0.000 1.315 160 H CB 0.016 29.769 29.762 -0.016 0.000 1.382 160 H HN 0.275 nan 8.280 nan 0.000 0.523 161 R N 0.339 120.786 120.500 -0.088 0.000 2.062 161 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 161 R C 2.617 178.781 176.300 -0.226 0.000 1.128 161 R CA 0.505 56.440 56.100 -0.274 0.000 0.960 161 R CB -1.013 28.996 30.300 -0.484 0.000 0.855 161 R HN 0.154 nan 8.270 nan 0.000 0.432 162 V N 1.666 121.425 119.914 -0.257 0.000 2.287 162 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 162 V C 2.559 178.566 176.094 -0.144 0.000 1.053 162 V CA 2.007 64.139 62.300 -0.280 0.000 1.027 162 V CB -1.015 30.436 31.823 -0.619 0.000 0.646 162 V HN 0.328 nan 8.190 nan 0.000 0.447 163 A N 0.518 123.264 122.820 -0.124 0.000 1.940 163 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 163 A C 2.317 179.885 177.584 -0.027 0.000 1.176 163 A CA 2.020 54.021 52.037 -0.060 0.000 0.631 163 A CB -1.122 17.848 19.000 -0.051 0.000 0.814 163 A HN 0.583 nan 8.150 nan 0.000 0.446 164 G N -1.283 107.493 108.800 -0.039 0.000 2.744 164 G HA2 0.209 4.169 3.960 -0.000 0.000 0.211 164 G HA3 0.209 4.169 3.960 -0.000 0.000 0.211 164 G C 0.586 175.471 174.900 -0.025 0.000 1.143 164 G CA 0.892 45.972 45.100 -0.034 0.000 0.788 164 G HN 0.433 nan 8.290 nan 0.000 0.534 165 T N 2.675 117.228 114.554 -0.003 0.000 2.832 165 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 165 T C -2.521 172.224 174.700 0.076 0.000 0.968 165 T CA -1.116 61.014 62.100 0.049 0.000 1.107 165 T CB 1.872 70.812 68.868 0.120 0.000 0.916 165 T HN -0.100 nan 8.240 nan 0.000 0.517 166 P HA 0.195 nan 4.420 nan 0.000 0.268 166 P C 0.632 178.032 177.300 0.167 0.000 1.205 166 P CA -0.244 62.939 63.100 0.138 0.000 0.771 166 P CB 0.389 32.212 31.700 0.205 0.000 0.858 167 A N 4.320 127.205 122.820 0.109 0.000 1.958 167 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 167 A C 1.426 179.055 177.584 0.076 0.000 1.178 167 A CA 2.066 54.157 52.037 0.089 0.000 0.642 167 A CB -1.022 18.013 19.000 0.059 0.000 0.816 167 A HN 0.602 nan 8.150 nan 0.000 0.453 168 K N -0.667 119.761 120.400 0.046 0.000 2.569 168 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 168 K C 0.342 176.777 176.600 -0.276 0.000 1.026 168 K CA 1.211 57.444 56.287 -0.090 0.000 1.093 168 K CB -0.561 31.862 32.500 -0.129 0.000 0.849 168 K HN 0.696 nan 8.250 nan 0.000 0.509 169 H N -0.838 118.261 119.070 0.049 0.000 3.535 169 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 169 H C -0.277 175.098 175.328 0.077 0.000 1.173 169 H CA -0.625 55.456 56.048 0.054 0.000 1.168 169 H CB 0.645 30.443 29.762 0.060 0.000 1.568 169 H HN -0.038 nan 8.280 nan 0.000 0.602 170 R N 0.968 121.585 120.500 0.195 0.000 2.694 170 R HA 0.259 4.599 4.340 -0.000 0.000 0.268 170 R C 0.803 177.162 176.300 0.098 0.000 1.061 170 R CA 0.202 56.442 56.100 0.233 0.000 1.133 170 R CB 0.532 31.005 30.300 0.288 0.000 1.020 170 R HN 0.237 nan 8.270 nan 0.000 0.475 171 G N -0.352 108.423 108.800 -0.042 0.000 2.684 171 G HA2 0.070 4.030 3.960 -0.000 0.000 0.255 171 G HA3 0.070 4.030 3.960 -0.000 0.000 0.255 171 G C 0.640 175.352 174.900 -0.312 0.000 1.219 171 G CA -0.170 44.721 45.100 -0.348 0.000 0.901 171 G HN 0.685 nan 8.290 nan 0.000 0.548 172 T N -3.133 111.261 114.554 -0.267 0.000 3.040 172 T HA 0.203 4.553 4.350 -0.000 0.000 0.266 172 T C 0.549 175.183 174.700 -0.111 0.000 1.005 172 T CA -0.240 61.784 62.100 -0.127 0.000 0.906 172 T CB 0.254 69.077 68.868 -0.074 0.000 1.082 172 T HN 0.365 nan 8.240 nan 0.000 0.531 173 N N 0.807 119.386 118.700 -0.201 0.000 2.711 173 N HA 0.251 4.991 4.740 -0.000 0.000 0.263 173 N C -1.860 173.625 175.510 -0.042 0.000 1.667 173 N CA -0.614 52.390 53.050 -0.078 0.000 0.785 173 N CB 0.065 38.524 38.487 -0.045 0.000 1.231 173 N HN 0.239 nan 8.380 nan 0.000 0.503 174 Y N 0.367 120.740 120.300 0.121 0.000 2.402 174 Y HA 0.384 4.934 4.550 0.000 0.000 0.333 174 Y C 0.882 176.859 175.900 0.128 0.000 1.076 174 Y CA -0.019 58.204 58.100 0.205 0.000 1.299 174 Y CB 1.104 39.720 38.460 0.260 0.000 1.197 174 Y HN 0.137 nan 8.280 nan 0.000 0.517 175 S N 4.694 120.546 115.700 0.253 0.000 2.575 175 S HA 0.698 5.168 4.470 -0.000 0.000 0.278 175 S C -1.144 173.390 174.600 -0.110 0.000 1.139 175 S CA -0.622 57.605 58.200 0.046 0.000 0.954 175 S CB 0.397 63.603 63.200 0.011 0.000 1.054 175 S HN 0.537 nan 8.310 nan 0.000 0.483 176 I N 5.125 125.582 120.570 -0.188 0.000 2.406 176 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 176 I C -0.823 175.200 176.117 -0.156 0.000 0.999 176 I CA -0.826 60.311 61.300 -0.271 0.000 1.124 176 I CB 1.628 39.411 38.000 -0.361 0.000 1.289 176 I HN 0.454 nan 8.210 nan 0.000 0.441 177 I N 5.496 125.987 120.570 -0.132 0.000 2.433 177 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 177 I C -0.494 175.579 176.117 -0.073 0.000 1.001 177 I CA -0.716 60.533 61.300 -0.085 0.000 1.119 177 I CB 1.605 39.565 38.000 -0.068 0.000 1.289 177 I HN 0.502 nan 8.210 nan 0.000 0.438 178 N N 6.697 125.363 118.700 -0.057 0.000 2.417 178 N HA 0.356 5.096 4.740 -0.000 0.000 0.274 178 N C -0.429 175.062 175.510 -0.032 0.000 0.987 178 N CA -0.683 52.340 53.050 -0.045 0.000 0.912 178 N CB 1.841 40.301 38.487 -0.046 0.000 1.177 178 N HN 0.350 nan 8.380 nan 0.000 0.490 179 M N 2.720 122.307 119.600 -0.022 0.000 2.350 179 M HA 0.098 4.578 4.480 -0.000 0.000 0.338 179 M C 0.747 177.033 176.300 -0.024 0.000 1.559 179 M CA -0.216 55.076 55.300 -0.014 0.000 1.217 179 M CB -0.804 31.796 32.600 0.000 0.000 1.808 179 M HN 0.304 nan 8.290 nan 0.000 0.458 180 V N 0.028 119.924 119.914 -0.029 0.000 4.251 180 V HA 0.711 4.831 4.120 -0.000 0.000 0.277 180 V C -0.195 175.881 176.094 -0.030 0.000 1.292 180 V CA -0.631 61.641 62.300 -0.047 0.000 0.841 180 V CB 1.377 33.170 31.823 -0.049 0.000 1.273 180 V HN 0.666 nan 8.190 nan 0.000 0.441 181 D N -1.508 118.872 120.400 -0.033 0.000 2.890 181 D HA 0.600 5.240 4.640 -0.000 0.000 0.233 181 D C 0.405 176.699 176.300 -0.010 0.000 1.306 181 D CA 0.098 54.096 54.000 -0.004 0.000 0.929 181 D CB 1.985 42.803 40.800 0.030 0.000 1.512 181 D HN 0.826 nan 8.370 nan 0.000 0.568 182 A N 3.738 126.557 122.820 -0.002 0.000 2.121 182 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 182 A C 1.514 179.081 177.584 -0.028 0.000 1.154 182 A CA 0.952 52.983 52.037 -0.010 0.000 0.679 182 A CB -0.149 18.853 19.000 0.004 0.000 0.795 182 A HN 0.553 nan 8.150 nan 0.000 0.458 183 M N 0.045 119.634 119.600 -0.019 0.000 2.383 183 M HA 0.043 4.523 4.480 -0.000 0.000 0.247 183 M C 1.519 177.801 176.300 -0.029 0.000 1.117 183 M CA 1.128 56.396 55.300 -0.054 0.000 0.995 183 M CB -1.160 31.410 32.600 -0.049 0.000 1.480 183 M HN 0.510 nan 8.290 nan 0.000 0.485 184 T N -1.861 112.688 114.554 -0.009 0.000 3.072 184 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 184 T C 1.426 176.116 174.700 -0.016 0.000 1.127 184 T CA 0.809 62.910 62.100 0.001 0.000 1.107 184 T CB -0.209 68.641 68.868 -0.029 0.000 0.910 184 T HN 0.207 nan 8.240 nan 0.000 0.513 185 N N 1.788 120.468 118.700 -0.033 0.000 2.494 185 N HA 0.031 4.771 4.740 -0.000 0.000 0.182 185 N C 0.397 175.881 175.510 -0.042 0.000 1.076 185 N CA 0.513 53.541 53.050 -0.036 0.000 0.908 185 N CB 0.026 38.488 38.487 -0.041 0.000 0.967 185 N HN 0.634 nan 8.380 nan 0.000 0.449 186 Q N 0.453 120.219 119.800 -0.057 0.000 2.849 186 Q HA 0.333 4.673 4.340 -0.000 0.000 0.289 186 Q C -2.540 173.433 176.000 -0.045 0.000 1.012 186 Q CA -1.565 54.196 55.803 -0.070 0.000 0.899 186 Q CB 1.368 30.026 28.738 -0.133 0.000 1.235 186 Q HN 0.064 nan 8.270 nan 0.000 0.457 187 P HA -0.072 nan 4.420 nan 0.000 0.267 187 P C -0.765 176.560 177.300 0.042 0.000 1.200 187 P CA -0.466 62.658 63.100 0.040 0.000 0.772 187 P CB 0.556 32.292 31.700 0.059 0.000 0.855 188 L N 4.009 125.268 121.223 0.060 0.000 2.367 188 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 188 L C -0.308 176.655 176.870 0.155 0.000 1.129 188 L CA -0.520 54.342 54.840 0.036 0.000 0.839 188 L CB -0.108 41.867 42.059 -0.140 0.000 1.133 188 L HN 0.214 nan 8.230 nan 0.000 0.453 189 L N 6.440 127.750 121.223 0.144 0.000 2.562 189 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 189 L C 1.083 178.100 176.870 0.245 0.000 1.167 189 L CA 1.535 56.469 54.840 0.157 0.000 0.917 189 L CB 0.128 42.248 42.059 0.103 0.000 1.187 189 L HN 0.892 nan 8.230 nan 0.000 0.482 190 G N 3.294 112.201 108.800 0.178 0.000 2.163 190 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.213 190 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.213 190 G C 0.072 174.933 174.900 -0.064 0.000 0.991 190 G CA 0.128 45.257 45.100 0.048 0.000 0.653 190 G HN 0.565 nan 8.290 nan 0.000 0.518 191 Y N 1.309 121.613 120.300 0.006 0.000 2.781 191 Y HA 0.383 4.933 4.550 -0.000 0.000 0.326 191 Y C 2.159 178.104 175.900 0.074 0.000 1.019 191 Y CA 0.471 58.574 58.100 0.005 0.000 1.372 191 Y CB 0.357 38.813 38.460 -0.007 0.000 1.260 191 Y HN 0.167 nan 8.280 nan 0.000 0.546 192 T N 0.186 114.816 114.554 0.126 0.000 2.746 192 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 192 T C 2.063 176.807 174.700 0.074 0.000 1.039 192 T CA 1.381 63.543 62.100 0.103 0.000 1.142 192 T CB 0.019 68.930 68.868 0.072 0.000 0.866 192 T HN 0.291 nan 8.240 nan 0.000 0.444 193 I N 0.494 121.092 120.570 0.047 0.000 2.226 193 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 193 I C 2.224 178.224 176.117 -0.195 0.000 1.100 193 I CA 1.481 62.764 61.300 -0.028 0.000 1.374 193 I CB -1.179 36.830 38.000 0.015 0.000 1.057 193 I HN 0.322 nan 8.210 nan 0.000 0.413 194 Y N 2.381 122.584 120.300 -0.161 0.000 2.128 194 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 194 Y C 2.727 178.567 175.900 -0.100 0.000 1.154 194 Y CA 2.585 60.609 58.100 -0.126 0.000 1.149 194 Y CB -0.672 37.832 38.460 0.073 0.000 0.976 194 Y HN 0.086 nan 8.280 nan 0.000 0.505 195 T N 1.431 115.982 114.554 -0.005 0.000 2.684 195 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 195 T C 1.918 176.507 174.700 -0.186 0.000 1.036 195 T CA 2.163 64.205 62.100 -0.098 0.000 1.148 195 T CB -0.428 68.491 68.868 0.085 0.000 0.863 195 T HN 0.394 nan 8.240 nan 0.000 0.436 196 M N 0.982 120.504 119.600 -0.130 0.000 2.106 196 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 196 M C 2.822 178.986 176.300 -0.227 0.000 1.068 196 M CA 1.803 57.054 55.300 -0.081 0.000 1.100 196 M CB -0.533 32.120 32.600 0.088 0.000 1.351 196 M HN 0.345 nan 8.290 nan 0.000 0.404 197 A N 0.103 122.557 122.820 -0.610 0.000 1.902 197 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 197 A C 2.134 179.506 177.584 -0.354 0.000 1.181 197 A CA 1.464 53.105 52.037 -0.659 0.000 0.623 197 A CB -0.404 18.092 19.000 -0.840 0.000 0.818 197 A HN 0.269 nan 8.150 nan 0.000 0.443 198 K N -0.361 119.783 120.400 -0.427 0.000 2.097 198 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 198 K C 2.118 178.611 176.600 -0.179 0.000 1.050 198 K CA 1.212 57.306 56.287 -0.322 0.000 0.938 198 K CB -1.163 31.088 32.500 -0.415 0.000 0.718 198 K HN 0.467 nan 8.250 nan 0.000 0.442 199 G N 1.360 110.070 108.800 -0.149 0.000 2.446 199 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 199 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 199 G C 1.727 176.601 174.900 -0.044 0.000 1.168 199 G CA 1.489 46.545 45.100 -0.074 0.000 0.771 199 G HN 0.384 nan 8.290 nan 0.000 0.551 200 A N 0.329 123.135 122.820 -0.023 0.000 1.908 200 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 200 A C 2.384 179.956 177.584 -0.020 0.000 1.181 200 A CA 1.816 53.860 52.037 0.011 0.000 0.627 200 A CB -0.504 18.558 19.000 0.104 0.000 0.818 200 A HN 0.440 nan 8.150 nan 0.000 0.445 201 L N 0.083 121.277 121.223 -0.049 0.000 2.046 201 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 201 L C 2.210 179.055 176.870 -0.041 0.000 1.077 201 L CA 2.330 57.142 54.840 -0.047 0.000 0.747 201 L CB -0.727 41.288 42.059 -0.073 0.000 0.896 201 L HN 0.536 nan 8.230 nan 0.000 0.432 202 E N -0.740 119.431 120.200 -0.050 0.000 2.070 202 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 202 E C 2.070 178.652 176.600 -0.029 0.000 1.004 202 E CA 1.124 57.500 56.400 -0.040 0.000 0.805 202 E CB -0.584 29.091 29.700 -0.042 0.000 0.744 202 E HN 0.680 nan 8.360 nan 0.000 0.451 203 G N 1.543 110.327 108.800 -0.026 0.000 2.476 203 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 203 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 203 G C 1.554 176.445 174.900 -0.014 0.000 1.164 203 G CA 0.904 45.992 45.100 -0.021 0.000 0.768 203 G HN 0.187 nan 8.290 nan 0.000 0.560 204 L N 1.020 122.238 121.223 -0.008 0.000 2.079 204 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 204 L C 2.859 179.728 176.870 -0.001 0.000 1.081 204 L CA 2.698 57.546 54.840 0.014 0.000 0.752 204 L CB -1.023 41.054 42.059 0.031 0.000 0.896 204 L HN 0.205 nan 8.230 nan 0.000 0.433 205 T N -0.319 114.224 114.554 -0.018 0.000 2.708 205 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 205 T C 1.984 176.668 174.700 -0.027 0.000 1.037 205 T CA 1.745 63.828 62.100 -0.029 0.000 1.146 205 T CB -0.193 68.655 68.868 -0.033 0.000 0.865 205 T HN 0.390 nan 8.240 nan 0.000 0.435 206 R N 0.655 121.142 120.500 -0.022 0.000 2.066 206 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 206 R C 2.965 179.255 176.300 -0.017 0.000 1.131 206 R CA 1.422 57.509 56.100 -0.021 0.000 0.955 206 R CB -0.577 29.711 30.300 -0.020 0.000 0.851 206 R HN 0.235 nan 8.270 nan 0.000 0.432 207 S N 0.359 116.054 115.700 -0.008 0.000 2.355 207 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 207 S C 2.046 176.647 174.600 0.002 0.000 1.031 207 S CA 1.194 59.395 58.200 0.001 0.000 0.993 207 S CB -0.118 63.090 63.200 0.013 0.000 0.859 207 S HN 0.446 nan 8.310 nan 0.000 0.453 208 A N 1.183 124.003 122.820 0.001 0.000 1.933 208 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 208 A C 2.376 179.943 177.584 -0.028 0.000 1.175 208 A CA 1.770 53.799 52.037 -0.014 0.000 0.628 208 A CB -1.189 17.795 19.000 -0.026 0.000 0.814 208 A HN 0.674 nan 8.150 nan 0.000 0.444 209 A N -0.505 122.295 122.820 -0.032 0.000 1.902 209 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 209 A C 2.134 179.697 177.584 -0.035 0.000 1.181 209 A CA 1.743 53.757 52.037 -0.039 0.000 0.623 209 A CB -0.592 18.381 19.000 -0.044 0.000 0.818 209 A HN 0.587 nan 8.150 nan 0.000 0.443 210 L N -0.352 120.854 121.223 -0.028 0.000 2.056 210 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 210 L C 2.288 179.145 176.870 -0.020 0.000 1.078 210 L CA 2.486 57.311 54.840 -0.025 0.000 0.749 210 L CB -0.415 41.633 42.059 -0.019 0.000 0.901 210 L HN 0.577 nan 8.230 nan 0.000 0.433 211 E N -1.026 119.164 120.200 -0.017 0.000 2.216 211 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 211 E C 1.811 178.396 176.600 -0.025 0.000 0.988 211 E CA 0.661 57.051 56.400 -0.017 0.000 0.834 211 E CB 0.055 29.748 29.700 -0.011 0.000 0.772 211 E HN 0.538 nan 8.360 nan 0.000 0.479 212 L N -0.436 120.771 121.223 -0.027 0.000 2.640 212 L HA 0.302 4.642 4.340 -0.000 0.000 0.230 212 L C 2.144 179.006 176.870 -0.014 0.000 1.123 212 L CA 0.139 54.964 54.840 -0.025 0.000 0.900 212 L CB 0.177 42.222 42.059 -0.024 0.000 1.146 212 L HN 0.091 nan 8.230 nan 0.000 0.484 213 A N 1.681 124.490 122.820 -0.018 0.000 1.892 213 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 213 A C -0.065 177.518 177.584 -0.003 0.000 1.188 213 A CA 1.752 53.778 52.037 -0.017 0.000 0.631 213 A CB -1.661 17.320 19.000 -0.032 0.000 0.822 213 A HN 0.280 nan 8.150 nan 0.000 0.447 214 P HA -0.082 nan 4.420 nan 0.000 0.221 214 P C 0.956 178.264 177.300 0.013 0.000 1.145 214 P CA 0.820 63.923 63.100 0.005 0.000 0.795 214 P CB -0.077 31.622 31.700 -0.001 0.000 0.775 215 L N -1.331 119.896 121.223 0.007 0.000 2.611 215 L HA 0.137 4.477 4.340 -0.000 0.000 0.229 215 L C 0.505 177.411 176.870 0.059 0.000 1.137 215 L CA 0.202 55.049 54.840 0.010 0.000 0.901 215 L CB -0.635 41.399 42.059 -0.041 0.000 1.098 215 L HN -0.033 nan 8.230 nan 0.000 0.456 216 Q N 0.121 119.960 119.800 0.064 0.000 2.481 216 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 216 Q C -0.191 175.899 176.000 0.150 0.000 1.157 216 Q CA 0.644 56.507 55.803 0.100 0.000 0.935 216 Q CB -1.655 27.160 28.738 0.129 0.000 1.338 216 Q HN 0.501 nan 8.270 nan 0.000 0.494 217 I N 1.328 121.961 120.570 0.104 0.000 2.304 217 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 217 I C 0.638 176.787 176.117 0.054 0.000 1.018 217 I CA -0.266 61.114 61.300 0.133 0.000 1.260 217 I CB 0.881 38.946 38.000 0.109 0.000 1.390 217 I HN 0.010 nan 8.210 nan 0.000 0.475 218 R N 4.957 125.487 120.500 0.050 0.000 2.410 218 R HA 0.646 4.986 4.340 -0.000 0.000 0.288 218 R C -1.030 175.242 176.300 -0.047 0.000 1.051 218 R CA -0.628 55.465 56.100 -0.011 0.000 1.021 218 R CB 1.683 31.974 30.300 -0.015 0.000 1.032 218 R HN 0.360 nan 8.270 nan 0.000 0.481 219 V N 3.454 123.333 119.914 -0.058 0.000 2.482 219 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 219 V C -0.600 175.458 176.094 -0.059 0.000 1.026 219 V CA -0.955 61.301 62.300 -0.074 0.000 0.856 219 V CB 1.476 33.256 31.823 -0.072 0.000 1.001 219 V HN 0.785 nan 8.190 nan 0.000 0.424 220 N N 2.258 120.922 118.700 -0.060 0.000 2.405 220 N HA 0.705 5.445 4.740 -0.000 0.000 0.285 220 N C -0.246 175.241 175.510 -0.039 0.000 1.262 220 N CA -0.380 52.645 53.050 -0.042 0.000 0.773 220 N CB 2.963 41.431 38.487 -0.032 0.000 1.490 220 N HN 0.794 nan 8.380 nan 0.000 0.486 221 G N -0.413 108.371 108.800 -0.026 0.000 2.432 221 G HA2 0.601 4.561 3.960 -0.000 0.000 0.331 221 G HA3 0.601 4.561 3.960 -0.000 0.000 0.331 221 G C -1.011 173.884 174.900 -0.009 0.000 1.170 221 G CA -0.346 44.740 45.100 -0.023 0.000 0.943 221 G HN 0.264 nan 8.290 nan 0.000 0.483 222 V N 0.368 120.277 119.914 -0.008 0.000 2.588 222 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 222 V C 0.380 176.473 176.094 -0.002 0.000 1.042 222 V CA -0.465 61.838 62.300 0.004 0.000 0.877 222 V CB 1.965 33.794 31.823 0.012 0.000 0.996 222 V HN 1.049 nan 8.190 nan 0.000 0.425 223 G N 5.431 114.231 108.800 0.001 0.000 2.814 223 G HA2 0.662 4.622 3.960 -0.000 0.000 0.300 223 G HA3 0.662 4.622 3.960 -0.000 0.000 0.300 223 G C -3.099 171.804 174.900 0.004 0.000 1.406 223 G CA -1.475 43.623 45.100 -0.003 0.000 1.041 223 G HN 0.487 nan 8.290 nan 0.000 0.532 224 P HA 0.212 nan 4.420 nan 0.000 0.272 224 P C 0.925 178.233 177.300 0.014 0.000 1.230 224 P CA 0.015 63.118 63.100 0.004 0.000 0.788 224 P CB 1.795 33.489 31.700 -0.010 0.000 0.949 225 G N 1.276 110.095 108.800 0.033 0.000 2.680 225 G HA2 0.246 4.206 3.960 -0.000 0.000 0.224 225 G HA3 0.246 4.206 3.960 -0.000 0.000 0.224 225 G C -0.460 174.466 174.900 0.042 0.000 1.454 225 G CA -0.038 45.118 45.100 0.093 0.000 0.900 225 G HN 0.368 nan 8.290 nan 0.000 0.570 226 L N 1.289 122.499 121.223 -0.023 0.000 2.356 226 L HA 0.619 4.959 4.340 -0.000 0.000 0.277 226 L C -1.014 175.818 176.870 -0.065 0.000 0.996 226 L CA -0.436 54.353 54.840 -0.084 0.000 0.822 226 L CB 2.357 44.304 42.059 -0.187 0.000 1.256 226 L HN 0.124 nan 8.230 nan 0.000 0.413 227 S N 1.216 116.886 115.700 -0.049 0.000 2.548 227 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 227 S C -0.187 174.415 174.600 0.003 0.000 1.129 227 S CA -0.620 57.568 58.200 -0.020 0.000 0.931 227 S CB 2.403 65.595 63.200 -0.014 0.000 1.068 227 S HN 0.649 nan 8.310 nan 0.000 0.480 228 V N 3.207 123.139 119.914 0.031 0.000 5.804 228 V HA -0.183 3.937 4.120 -0.000 0.000 0.152 228 V C -0.287 175.870 176.094 0.104 0.000 0.723 228 V CA 0.236 62.581 62.300 0.075 0.000 0.503 228 V CB -1.283 30.578 31.823 0.063 0.000 0.269 228 V HN 0.735 nan 8.190 nan 0.000 0.381 229 L N 6.498 127.802 121.223 0.135 0.000 2.513 229 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 229 L C 0.592 177.678 176.870 0.360 0.000 1.187 229 L CA 0.587 55.546 54.840 0.198 0.000 0.895 229 L CB 1.074 43.189 42.059 0.093 0.000 1.147 229 L HN 0.497 nan 8.230 nan 0.000 0.483 230 V N 5.594 125.658 119.914 0.250 0.000 2.485 230 V HA 0.026 4.146 4.120 -0.000 0.000 0.287 230 V C 0.000 176.231 176.094 0.228 0.000 1.022 230 V CA -0.364 62.048 62.300 0.186 0.000 1.067 230 V CB 0.330 32.233 31.823 0.133 0.000 0.967 230 V HN 0.870 nan 8.190 nan 0.000 0.479 231 D N 4.639 125.025 120.400 -0.024 0.000 2.483 231 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 231 D C -0.087 176.131 176.300 -0.137 0.000 1.173 231 D CA -0.635 53.185 54.000 -0.301 0.000 0.964 231 D CB 0.660 40.875 40.800 -0.975 0.000 1.046 231 D HN 0.676 nan 8.370 nan 0.000 0.517 232 D N 2.012 122.406 120.400 -0.010 0.000 3.010 232 D HA 0.230 4.870 4.640 -0.000 0.000 0.347 232 D C 0.266 176.575 176.300 0.016 0.000 1.340 232 D CA -0.631 53.368 54.000 -0.002 0.000 0.858 232 D CB -0.169 40.649 40.800 0.029 0.000 1.111 232 D HN 0.547 nan 8.370 nan 0.000 0.482 233 M N -3.518 116.081 119.600 -0.002 0.000 2.790 233 M HA 0.557 5.037 4.480 -0.000 0.000 0.272 233 M C -3.102 173.195 176.300 -0.005 0.000 1.168 233 M CA -1.773 53.533 55.300 0.010 0.000 0.829 233 M CB 1.080 33.697 32.600 0.030 0.000 1.675 233 M HN -0.408 nan 8.290 nan 0.000 0.505 234 P HA 0.171 nan 4.420 nan 0.000 0.267 234 P C -2.202 175.116 177.300 0.030 0.000 1.201 234 P CA -0.527 62.573 63.100 -0.000 0.000 0.775 234 P CB -0.105 31.597 31.700 0.003 0.000 0.854 235 P HA -0.218 nan 4.420 nan 0.000 0.215 235 P C 1.182 178.573 177.300 0.151 0.000 1.157 235 P CA 1.946 65.096 63.100 0.083 0.000 0.868 235 P CB -0.276 31.444 31.700 0.033 0.000 0.788 236 A N -0.698 122.170 122.820 0.081 0.000 1.933 236 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 236 A C 2.323 179.934 177.584 0.044 0.000 1.175 236 A CA 1.596 53.673 52.037 0.067 0.000 0.628 236 A CB -1.720 17.305 19.000 0.043 0.000 0.814 236 A HN 0.027 nan 8.150 nan 0.000 0.444 237 V N -2.019 117.900 119.914 0.009 0.000 2.392 237 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 237 V C 2.124 178.101 176.094 -0.195 0.000 1.059 237 V CA 1.955 64.185 62.300 -0.117 0.000 1.051 237 V CB -0.887 30.854 31.823 -0.137 0.000 0.658 237 V HN 0.850 nan 8.190 nan 0.000 0.455 238 W N 0.936 122.121 121.300 -0.191 0.000 2.348 238 W HA -0.137 4.523 4.660 -0.000 0.000 0.324 238 W C 2.615 179.103 176.519 -0.053 0.000 1.209 238 W CA 1.921 59.187 57.345 -0.132 0.000 1.275 238 W CB -0.293 29.124 29.460 -0.072 0.000 1.175 238 W HN 0.093 nan 8.180 nan 0.000 0.461 239 E N -0.296 119.916 120.200 0.020 0.000 2.106 239 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 239 E C 2.268 178.812 176.600 -0.094 0.000 0.984 239 E CA 1.358 57.665 56.400 -0.155 0.000 0.806 239 E CB -0.947 28.765 29.700 0.020 0.000 0.750 239 E HN 0.430 nan 8.360 nan 0.000 0.458 240 G N -0.093 108.705 108.800 -0.003 0.000 2.532 240 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.222 240 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.222 240 G C 1.276 176.268 174.900 0.153 0.000 1.102 240 G CA 1.042 46.180 45.100 0.064 0.000 0.742 240 G HN 0.437 nan 8.290 nan 0.000 0.577 241 H N -1.274 117.703 119.070 -0.155 0.000 2.557 241 H HA 0.197 4.753 4.556 -0.000 0.000 0.281 241 H C 2.879 178.013 175.328 -0.324 0.000 0.990 241 H CA -0.231 55.700 56.048 -0.194 0.000 1.278 241 H CB 0.526 30.197 29.762 -0.152 0.000 1.451 241 H HN 0.228 nan 8.280 nan 0.000 0.516 242 R N 0.992 121.308 120.500 -0.308 0.000 2.094 242 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 242 R C 2.543 178.694 176.300 -0.248 0.000 1.137 242 R CA 1.809 57.691 56.100 -0.362 0.000 0.943 242 R CB -0.269 29.762 30.300 -0.448 0.000 0.850 242 R HN 0.195 nan 8.270 nan 0.000 0.433 243 S N 0.704 116.309 115.700 -0.159 0.000 2.571 243 S HA -0.094 4.376 4.470 -0.000 0.000 0.245 243 S C 1.333 175.883 174.600 -0.083 0.000 0.976 243 S CA 0.885 59.028 58.200 -0.095 0.000 0.954 243 S CB -0.099 63.073 63.200 -0.045 0.000 0.756 243 S HN 0.144 nan 8.310 nan 0.000 0.535 244 K N 0.928 121.252 120.400 -0.128 0.000 2.137 244 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 244 K C 0.955 177.498 176.600 -0.094 0.000 1.052 244 K CA 0.356 56.598 56.287 -0.076 0.000 0.961 244 K CB -1.115 31.352 32.500 -0.054 0.000 0.741 244 K HN 0.411 nan 8.250 nan 0.000 0.452 245 V N 4.370 124.098 119.914 -0.310 0.000 2.485 245 V HA -0.000 4.120 4.120 -0.000 0.000 0.287 245 V C -1.670 174.367 176.094 -0.095 0.000 1.022 245 V CA -1.147 61.011 62.300 -0.237 0.000 1.067 245 V CB 1.121 32.731 31.823 -0.355 0.000 0.967 245 V HN 0.049 nan 8.190 nan 0.000 0.479 246 P HA -0.093 nan 4.420 nan 0.000 0.215 246 P C 0.191 177.423 177.300 -0.114 0.000 1.157 246 P CA 0.779 63.848 63.100 -0.052 0.000 0.868 246 P CB 0.105 31.785 31.700 -0.033 0.000 0.788 247 L N -0.241 120.872 121.223 -0.183 0.000 2.295 247 L HA 0.163 4.503 4.340 -0.000 0.000 0.288 247 L C -0.157 176.498 176.870 -0.360 0.000 1.079 247 L CA -0.135 54.468 54.840 -0.395 0.000 0.830 247 L CB -1.000 40.714 42.059 -0.575 0.000 1.200 247 L HN 0.127 nan 8.230 nan 0.000 0.438 248 Y N 1.841 122.116 120.300 -0.041 0.000 4.779 248 Y HA -0.358 4.192 4.550 -0.000 0.000 0.284 248 Y C 1.124 176.986 175.900 -0.063 0.000 0.973 248 Y CA 0.593 58.666 58.100 -0.046 0.000 1.792 248 Y CB -2.300 36.134 38.460 -0.045 0.000 1.120 248 Y HN 0.715 nan 8.280 nan 0.000 0.450 249 Q N -0.530 119.286 119.800 0.027 0.000 2.453 249 Q HA -0.223 4.117 4.340 -0.000 0.000 0.294 249 Q C 0.195 176.148 176.000 -0.079 0.000 1.295 249 Q CA 1.722 57.499 55.803 -0.044 0.000 0.853 249 Q CB -1.194 27.525 28.738 -0.032 0.000 1.193 249 Q HN 0.828 nan 8.270 nan 0.000 0.461 250 R N -1.098 119.360 120.500 -0.069 0.000 2.710 250 R HA 0.600 4.940 4.340 -0.000 0.000 0.270 250 R C -1.191 175.032 176.300 -0.129 0.000 1.021 250 R CA -0.945 55.080 56.100 -0.126 0.000 0.889 250 R CB 1.177 31.443 30.300 -0.056 0.000 1.243 250 R HN 0.029 nan 8.270 nan 0.000 0.464 251 D N 1.312 121.601 120.400 -0.184 0.000 2.361 251 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 251 D C -0.078 176.197 176.300 -0.041 0.000 1.200 251 D CA -0.303 53.617 54.000 -0.132 0.000 0.915 251 D CB 0.937 41.656 40.800 -0.135 0.000 1.170 251 D HN 0.628 nan 8.370 nan 0.000 0.444 252 S N -0.239 115.452 115.700 -0.015 0.000 2.634 252 S HA 0.357 4.827 4.470 -0.000 0.000 0.261 252 S C 0.336 174.948 174.600 0.020 0.000 1.271 252 S CA -0.679 57.534 58.200 0.020 0.000 0.985 252 S CB 0.765 63.980 63.200 0.025 0.000 0.968 252 S HN 0.700 nan 8.310 nan 0.000 0.568 253 S N 0.188 115.902 115.700 0.024 0.000 2.693 253 S HA 0.685 5.155 4.470 -0.000 0.000 0.276 253 S C 1.258 175.872 174.600 0.023 0.000 1.192 253 S CA -0.480 57.734 58.200 0.023 0.000 0.994 253 S CB 0.834 64.043 63.200 0.015 0.000 1.012 253 S HN 1.262 nan 8.310 nan 0.000 0.550 254 A N 1.571 124.404 122.820 0.023 0.000 1.877 254 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 254 A C 2.411 180.009 177.584 0.022 0.000 1.186 254 A CA 1.939 53.989 52.037 0.022 0.000 0.620 254 A CB -1.783 17.230 19.000 0.022 0.000 0.822 254 A HN 1.414 nan 8.150 nan 0.000 0.443 255 A N -0.225 122.608 122.820 0.022 0.000 1.917 255 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 255 A C 1.858 179.457 177.584 0.026 0.000 1.182 255 A CA 1.855 53.906 52.037 0.023 0.000 0.633 255 A CB -0.681 18.331 19.000 0.020 0.000 0.819 255 A HN 0.649 nan 8.150 nan 0.000 0.448 256 E N -0.747 119.469 120.200 0.025 0.000 2.267 256 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 256 E C 1.739 178.358 176.600 0.032 0.000 0.998 256 E CA 1.197 57.615 56.400 0.031 0.000 0.830 256 E CB -0.126 29.599 29.700 0.040 0.000 0.751 256 E HN 0.507 nan 8.360 nan 0.000 0.491 257 V N 0.049 119.980 119.914 0.028 0.000 2.581 257 V HA -0.153 3.967 4.120 -0.000 0.000 0.240 257 V C 2.314 178.427 176.094 0.031 0.000 1.054 257 V CA 1.370 63.686 62.300 0.027 0.000 1.076 257 V CB -0.038 31.797 31.823 0.019 0.000 0.748 257 V HN 0.308 nan 8.190 nan 0.000 0.474 258 S N 0.273 115.990 115.700 0.029 0.000 2.382 258 S HA -0.258 4.212 4.470 -0.000 0.000 0.228 258 S C 1.593 176.220 174.600 0.044 0.000 1.027 258 S CA 1.665 59.883 58.200 0.030 0.000 0.991 258 S CB -0.599 62.617 63.200 0.026 0.000 0.823 258 S HN 0.550 nan 8.310 nan 0.000 0.469 259 D N 1.626 122.055 120.400 0.050 0.000 2.149 259 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 259 D C 2.080 178.443 176.300 0.105 0.000 0.990 259 D CA 1.116 55.157 54.000 0.068 0.000 0.839 259 D CB -0.500 40.330 40.800 0.049 0.000 0.948 259 D HN 0.388 nan 8.370 nan 0.000 0.460 260 V N 0.604 120.572 119.914 0.091 0.000 2.358 260 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 260 V C 2.680 178.861 176.094 0.145 0.000 1.047 260 V CA 0.940 63.319 62.300 0.131 0.000 1.035 260 V CB -0.485 31.389 31.823 0.085 0.000 0.658 260 V HN 0.055 nan 8.190 nan 0.000 0.452 261 V N -0.161 119.799 119.914 0.077 0.000 2.295 261 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 261 V C 2.284 178.392 176.094 0.023 0.000 1.049 261 V CA 2.106 64.426 62.300 0.034 0.000 1.024 261 V CB -0.557 31.268 31.823 0.004 0.000 0.648 261 V HN 0.401 nan 8.190 nan 0.000 0.447 262 I N -0.633 119.963 120.570 0.044 0.000 2.286 262 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 262 I C 2.144 178.314 176.117 0.088 0.000 1.115 262 I CA 1.565 62.890 61.300 0.042 0.000 1.392 262 I CB -0.607 37.431 38.000 0.063 0.000 1.065 262 I HN 0.350 nan 8.210 nan 0.000 0.418 263 F N 0.754 120.713 119.950 0.014 0.000 2.134 263 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 263 F C 2.148 177.962 175.800 0.023 0.000 1.097 263 F CA 1.647 59.661 58.000 0.022 0.000 1.264 263 F CB -0.428 38.584 39.000 0.020 0.000 1.001 263 F HN -0.068 nan 8.300 nan 0.000 0.479 264 L N -0.700 120.423 121.223 -0.167 0.000 2.191 264 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 264 L C 2.360 179.092 176.870 -0.231 0.000 1.103 264 L CA 0.880 55.561 54.840 -0.264 0.000 0.769 264 L CB -0.779 41.247 42.059 -0.055 0.000 0.908 264 L HN 0.303 nan 8.230 nan 0.000 0.438 265 C N -0.801 118.409 119.300 -0.150 0.000 2.468 265 C HA 0.002 4.462 4.460 -0.000 0.000 0.277 265 C C 1.904 176.860 174.990 -0.057 0.000 1.400 265 C CA -0.019 58.943 59.018 -0.092 0.000 1.770 265 C CB -0.903 26.774 27.740 -0.105 0.000 1.905 265 C HN 0.573 nan 8.230 nan 0.000 0.519 266 S N 1.246 116.870 115.700 -0.127 0.000 2.593 266 S HA 0.151 4.621 4.470 -0.000 0.000 0.269 266 S C 1.146 175.671 174.600 -0.126 0.000 1.334 266 S CA 0.354 58.504 58.200 -0.083 0.000 1.015 266 S CB 0.871 64.035 63.200 -0.061 0.000 0.912 266 S HN 0.580 nan 8.310 nan 0.000 0.541 267 S N 1.005 116.671 115.700 -0.058 0.000 2.507 267 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 267 S C 1.224 175.795 174.600 -0.048 0.000 0.988 267 S CA 0.582 58.754 58.200 -0.046 0.000 0.944 267 S CB -0.486 62.700 63.200 -0.024 0.000 0.762 267 S HN 0.782 nan 8.310 nan 0.000 0.526 268 K N 0.736 121.099 120.400 -0.063 0.000 2.487 268 K HA 0.334 4.654 4.320 -0.000 0.000 0.192 268 K C 1.122 177.668 176.600 -0.091 0.000 1.027 268 K CA 0.465 56.746 56.287 -0.010 0.000 1.054 268 K CB -0.004 32.559 32.500 0.105 0.000 0.824 268 K HN 0.494 nan 8.250 nan 0.000 0.510 269 A N 1.009 123.650 122.820 -0.299 0.000 2.500 269 A HA 0.037 4.357 4.320 -0.000 0.000 0.267 269 A C 1.304 178.823 177.584 -0.108 0.000 1.290 269 A CA -0.323 51.519 52.037 -0.325 0.000 0.928 269 A CB -0.145 18.405 19.000 -0.749 0.000 1.066 269 A HN 0.279 nan 8.150 nan 0.000 0.516 270 K N -1.719 118.662 120.400 -0.032 0.000 2.360 270 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 270 K C 1.160 177.815 176.600 0.092 0.000 1.046 270 K CA 1.699 58.001 56.287 0.025 0.000 0.940 270 K CB -0.398 32.128 32.500 0.042 0.000 0.748 270 K HN 0.393 nan 8.250 nan 0.000 0.465 271 Y N 1.314 121.603 120.300 -0.018 0.000 2.458 271 Y HA 0.362 4.912 4.550 -0.000 0.000 0.256 271 Y C -0.023 175.877 175.900 0.001 0.000 1.159 271 Y CA -1.034 57.066 58.100 -0.000 0.000 1.261 271 Y CB 0.603 39.069 38.460 0.010 0.000 1.119 271 Y HN -0.104 nan 8.280 nan 0.000 0.524 272 I N 0.986 121.578 120.570 0.036 0.000 2.371 272 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 272 I C 0.193 176.273 176.117 -0.062 0.000 1.028 272 I CA 0.116 61.412 61.300 -0.006 0.000 1.345 272 I CB 1.063 39.077 38.000 0.022 0.000 1.407 272 I HN -0.057 nan 8.210 nan 0.000 0.501 273 T N 3.414 117.918 114.554 -0.082 0.000 2.942 273 T HA 0.509 4.859 4.350 -0.000 0.000 0.327 273 T C 0.251 174.913 174.700 -0.063 0.000 1.360 273 T CA 0.262 62.316 62.100 -0.076 0.000 1.055 273 T CB 1.427 70.239 68.868 -0.093 0.000 1.261 273 T HN 0.985 nan 8.240 nan 0.000 0.485 274 G N 2.301 111.071 108.800 -0.049 0.000 2.160 274 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.251 274 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.251 274 G C 0.210 175.093 174.900 -0.029 0.000 1.008 274 G CA 1.058 46.134 45.100 -0.040 0.000 0.724 274 G HN 1.523 nan 8.290 nan 0.000 0.514 275 T N -2.777 111.763 114.554 -0.022 0.000 2.932 275 T HA 0.650 5.000 4.350 -0.000 0.000 0.289 275 T C -0.102 174.594 174.700 -0.007 0.000 1.039 275 T CA -0.330 61.765 62.100 -0.009 0.000 1.024 275 T CB 2.589 71.460 68.868 0.005 0.000 1.090 275 T HN 0.656 nan 8.240 nan 0.000 0.496 276 C N 2.691 121.988 119.300 -0.004 0.000 2.340 276 C HA 0.672 5.132 4.460 -0.000 0.000 0.323 276 C C -0.111 174.883 174.990 0.006 0.000 1.260 276 C CA -0.721 58.295 59.018 -0.004 0.000 1.464 276 C CB 0.592 28.324 27.740 -0.013 0.000 2.156 276 C HN 0.816 nan 8.230 nan 0.000 0.476 277 V N 4.896 124.819 119.914 0.014 0.000 2.311 277 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 277 V C 0.319 176.422 176.094 0.015 0.000 1.022 277 V CA -0.516 61.798 62.300 0.023 0.000 0.830 277 V CB 0.640 32.491 31.823 0.047 0.000 1.012 277 V HN 0.794 nan 8.190 nan 0.000 0.452 278 K N 3.405 123.809 120.400 0.007 0.000 2.472 278 K HA 0.193 4.513 4.320 -0.000 0.000 0.280 278 K C -0.438 176.168 176.600 0.009 0.000 1.028 278 K CA 0.072 56.362 56.287 0.005 0.000 1.045 278 K CB 0.725 33.224 32.500 -0.001 0.000 0.902 278 K HN 0.476 nan 8.250 nan 0.000 0.478 279 V N 4.437 124.358 119.914 0.013 0.000 2.266 279 V HA 0.063 4.183 4.120 -0.000 0.000 0.266 279 V C -0.116 175.988 176.094 0.017 0.000 1.036 279 V CA -0.416 61.893 62.300 0.015 0.000 0.828 279 V CB 0.481 32.316 31.823 0.020 0.000 1.081 279 V HN 0.920 nan 8.190 nan 0.000 0.449 280 D N 1.914 122.324 120.400 0.016 0.000 2.563 280 D HA 0.127 4.767 4.640 -0.000 0.000 0.256 280 D C 1.277 177.591 176.300 0.023 0.000 1.400 280 D CA 0.370 54.392 54.000 0.036 0.000 0.800 280 D CB 0.450 41.289 40.800 0.065 0.000 1.145 280 D HN 0.632 nan 8.370 nan 0.000 0.501 281 G N 0.724 109.509 108.800 -0.024 0.000 2.269 281 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.277 281 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.277 281 G C 1.286 176.147 174.900 -0.065 0.000 1.008 281 G CA 0.927 45.972 45.100 -0.091 0.000 0.774 281 G HN 1.496 nan 8.290 nan 0.000 0.511 282 G N -2.059 106.732 108.800 -0.015 0.000 2.141 282 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 282 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 282 G C 0.903 175.840 174.900 0.062 0.000 0.982 282 G CA 1.115 46.214 45.100 -0.003 0.000 0.662 282 G HN 1.351 nan 8.290 nan 0.000 0.527 283 Y N 2.623 122.880 120.300 -0.071 0.000 2.165 283 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 283 Y C 2.842 178.708 175.900 -0.056 0.000 1.155 283 Y CA 2.363 60.423 58.100 -0.066 0.000 1.164 283 Y CB -0.581 37.839 38.460 -0.068 0.000 0.978 283 Y HN 0.655 nan 8.280 nan 0.000 0.513 284 S N -0.682 114.971 115.700 -0.078 0.000 2.507 284 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 284 S C 1.721 176.249 174.600 -0.119 0.000 0.988 284 S CA 1.127 59.234 58.200 -0.156 0.000 0.944 284 S CB -0.914 62.232 63.200 -0.090 0.000 0.762 284 S HN 0.492 nan 8.310 nan 0.000 0.526 285 L N 2.112 123.292 121.223 -0.072 0.000 2.599 285 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 285 L C 1.373 178.209 176.870 -0.058 0.000 1.141 285 L CA 0.315 55.122 54.840 -0.055 0.000 0.877 285 L CB -1.015 41.024 42.059 -0.033 0.000 1.009 285 L HN 0.438 nan 8.230 nan 0.000 0.447 286 T N -0.641 113.865 114.554 -0.082 0.000 2.881 286 T HA 0.607 4.957 4.350 -0.000 0.000 0.278 286 T C 0.017 174.665 174.700 -0.087 0.000 0.982 286 T CA -0.779 61.285 62.100 -0.061 0.000 0.989 286 T CB 1.754 70.616 68.868 -0.011 0.000 1.058 286 T HN 0.322 nan 8.240 nan 0.000 0.529 287 R N -0.458 120.009 120.500 -0.056 0.000 2.764 287 R HA 0.791 5.131 4.340 -0.000 0.000 0.270 287 R C -0.479 175.800 176.300 -0.035 0.000 1.014 287 R CA -1.281 54.787 56.100 -0.054 0.000 0.904 287 R CB 1.022 31.298 30.300 -0.040 0.000 1.236 287 R HN 0.793 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.801 122.820 -0.032 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 288 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486