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 1rzi_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLLQSGAE VKKPGSSVKV ScKASGGTFS SYAISWVRQA PGQGLEWMGG DATA SEQUENCE IPVFGSANYA QKFQGRVTIT ADEATSTTYM ELRSEDTAVY FcAKGGXXXM DATA SEQUENCE DVWGQGTTVT VASASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 2 V N 2.073 122.003 119.914 0.027 0.000 5.404 2 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 2 V C 0.245 176.358 176.094 0.031 0.000 0.682 2 V CA 1.977 64.301 62.300 0.041 0.000 0.608 2 V CB -1.047 30.830 31.823 0.089 0.000 0.311 2 V HN 0.605 nan 8.190 nan 0.000 0.680 3 Q N 1.111 120.922 119.800 0.018 0.000 2.523 3 Q HA 0.212 4.552 4.340 -0.000 0.000 0.283 3 Q C -0.058 175.949 176.000 0.011 0.000 1.140 3 Q CA 0.437 56.249 55.803 0.016 0.000 0.981 3 Q CB 0.471 29.218 28.738 0.015 0.000 1.310 3 Q HN 0.797 nan 8.270 nan 0.000 0.483 4 L N 2.342 123.570 121.223 0.009 0.000 2.334 4 L HA 0.542 4.882 4.340 -0.000 0.000 0.272 4 L C -0.648 176.220 176.870 -0.004 0.000 1.020 4 L CA -0.873 53.961 54.840 -0.010 0.000 0.812 4 L CB 1.393 43.434 42.059 -0.030 0.000 1.264 4 L HN 0.592 nan 8.230 nan 0.000 0.439 5 L N 2.147 123.356 121.223 -0.023 0.000 2.409 5 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 5 L C -0.764 176.104 176.870 -0.003 0.000 0.980 5 L CA -0.535 54.302 54.840 -0.006 0.000 0.826 5 L CB 1.968 44.018 42.059 -0.014 0.000 1.268 5 L HN 0.633 nan 8.230 nan 0.000 0.407 6 Q N 0.936 120.757 119.800 0.036 0.000 2.418 6 Q HA 0.565 4.905 4.340 -0.000 0.000 0.276 6 Q C -0.139 175.913 176.000 0.086 0.000 1.081 6 Q CA -0.902 54.945 55.803 0.073 0.000 0.864 6 Q CB 2.164 30.970 28.738 0.112 0.000 1.384 6 Q HN 0.725 nan 8.270 nan 0.000 0.467 7 S N -0.390 115.382 115.700 0.119 0.000 2.632 7 S HA 0.429 4.899 4.470 -0.000 0.000 0.254 7 S C 0.467 175.117 174.600 0.082 0.000 1.291 7 S CA -0.327 57.932 58.200 0.098 0.000 0.974 7 S CB 0.029 63.296 63.200 0.111 0.000 1.016 7 S HN 0.716 nan 8.310 nan 0.000 0.579 8 G N -1.191 107.647 108.800 0.064 0.000 2.601 8 G HA2 0.612 4.572 3.960 -0.000 0.000 0.317 8 G HA3 0.612 4.572 3.960 -0.000 0.000 0.317 8 G C -0.284 174.645 174.900 0.048 0.000 1.246 8 G CA -0.829 44.301 45.100 0.050 0.000 1.012 8 G HN 1.142 nan 8.290 nan 0.000 0.494 9 A N 0.090 122.931 122.820 0.036 0.000 2.553 9 A HA 0.365 4.685 4.320 -0.000 0.000 0.258 9 A C 0.402 178.006 177.584 0.033 0.000 1.069 9 A CA 0.529 52.585 52.037 0.032 0.000 0.767 9 A CB -0.260 18.745 19.000 0.008 0.000 0.997 9 A HN 0.561 nan 8.150 nan 0.000 0.512 10 E N 1.300 121.526 120.200 0.043 0.000 2.207 10 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 10 E C -1.287 175.353 176.600 0.068 0.000 0.927 10 E CA -0.872 55.554 56.400 0.044 0.000 0.799 10 E CB 2.238 31.953 29.700 0.025 0.000 1.172 10 E HN 0.345 nan 8.360 nan 0.000 0.404 11 V N 3.135 123.102 119.914 0.088 0.000 2.447 11 V HA 0.247 4.367 4.120 -0.000 0.000 0.292 11 V C -0.548 175.617 176.094 0.118 0.000 1.021 11 V CA -0.874 61.514 62.300 0.147 0.000 0.850 11 V CB 1.364 33.323 31.823 0.227 0.000 1.005 11 V HN 0.478 nan 8.190 nan 0.000 0.426 12 K N 4.475 124.934 120.400 0.099 0.000 2.449 12 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 12 K C -0.250 176.380 176.600 0.051 0.000 0.989 12 K CA -0.781 55.541 56.287 0.059 0.000 0.916 12 K CB 1.721 34.237 32.500 0.027 0.000 1.136 12 K HN 0.493 nan 8.250 nan 0.000 0.439 13 K N 2.425 122.847 120.400 0.037 0.000 2.569 13 K HA -0.015 4.305 4.320 -0.000 0.000 0.280 13 K C -2.382 174.221 176.600 0.004 0.000 0.984 13 K CA -1.202 55.091 56.287 0.009 0.000 1.064 13 K CB -0.433 32.065 32.500 -0.004 0.000 0.866 13 K HN 0.263 nan 8.250 nan 0.000 0.492 14 P HA -0.121 nan 4.420 nan 0.000 0.266 14 P C 0.947 178.241 177.300 -0.010 0.000 1.186 14 P CA 1.172 64.270 63.100 -0.004 0.000 0.767 14 P CB 0.432 32.125 31.700 -0.010 0.000 0.820 15 G N 0.850 109.643 108.800 -0.011 0.000 2.490 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 15 G C 0.603 175.492 174.900 -0.017 0.000 1.151 15 G CA 0.273 45.364 45.100 -0.016 0.000 0.684 15 G HN 0.821 nan 8.290 nan 0.000 0.518 16 S N 0.331 116.023 115.700 -0.014 0.000 2.611 16 S HA 0.504 4.974 4.470 -0.000 0.000 0.252 16 S C 0.357 174.942 174.600 -0.025 0.000 1.369 16 S CA 1.074 59.264 58.200 -0.017 0.000 0.975 16 S CB 1.265 64.460 63.200 -0.010 0.000 0.937 16 S HN 2.177 nan 8.310 nan 0.000 0.584 17 S N -0.521 115.159 115.700 -0.034 0.000 2.776 17 S HA 0.528 4.998 4.470 -0.000 0.000 0.284 17 S C -0.709 173.855 174.600 -0.061 0.000 1.160 17 S CA -0.753 57.417 58.200 -0.050 0.000 1.051 17 S CB 0.648 63.814 63.200 -0.056 0.000 1.037 17 S HN 1.104 nan 8.310 nan 0.000 0.485 18 V N 2.697 122.566 119.914 -0.076 0.000 3.134 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 18 V C -0.924 175.095 176.094 -0.125 0.000 1.069 18 V CA -0.511 61.738 62.300 -0.084 0.000 1.048 18 V CB 1.530 33.305 31.823 -0.080 0.000 1.119 18 V HN 0.973 nan 8.190 nan 0.000 0.461 19 K N 3.264 123.601 120.400 -0.105 0.000 2.443 19 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 19 K C -1.626 174.932 176.600 -0.070 0.000 0.933 19 K CA -0.626 55.592 56.287 -0.115 0.000 0.792 19 K CB 2.270 34.731 32.500 -0.066 0.000 1.185 19 K HN 0.497 nan 8.250 nan 0.000 0.425 20 V N 1.262 121.096 119.914 -0.134 0.000 2.769 20 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 20 V C -0.241 176.003 176.094 0.249 0.000 1.058 20 V CA -0.797 61.527 62.300 0.040 0.000 0.952 20 V CB 1.819 33.689 31.823 0.079 0.000 1.019 20 V HN 0.953 nan 8.190 nan 0.000 0.445 21 S N 0.984 116.909 115.700 0.375 0.000 2.566 21 S HA 0.688 5.158 4.470 -0.000 0.000 0.298 21 S C -0.828 173.916 174.600 0.241 0.000 1.083 21 S CA -0.742 57.640 58.200 0.303 0.000 0.978 21 S CB 1.762 65.032 63.200 0.115 0.000 1.073 21 S HN 0.845 nan 8.310 nan 0.000 0.491 22 c N 2.906 121.544 118.600 0.064 0.000 2.478 22 c HA 0.602 5.172 4.570 -0.000 0.000 0.334 22 c C -0.640 173.367 174.090 -0.138 0.000 1.106 22 c CA -0.576 55.696 56.329 -0.095 0.000 1.363 22 c CB 0.174 42.504 42.510 -0.299 0.000 1.941 22 c HN 0.910 nan 8.230 nan 0.000 0.436 23 K N 4.030 124.354 120.400 -0.127 0.000 2.240 23 K HA 0.663 4.983 4.320 -0.000 0.000 0.271 23 K C 0.017 176.528 176.600 -0.149 0.000 1.018 23 K CA 0.022 56.205 56.287 -0.172 0.000 0.874 23 K CB 1.590 34.011 32.500 -0.131 0.000 1.098 23 K HN 0.841 nan 8.250 nan 0.000 0.458 24 A N 2.654 125.341 122.820 -0.222 0.000 2.371 24 A HA 0.453 4.773 4.320 -0.000 0.000 0.257 24 A C -0.579 176.936 177.584 -0.116 0.000 1.089 24 A CA -0.190 51.761 52.037 -0.143 0.000 0.794 24 A CB 0.418 19.316 19.000 -0.171 0.000 1.029 24 A HN 0.646 nan 8.150 nan 0.000 0.488 25 S N 0.305 115.978 115.700 -0.046 0.000 2.387 25 S HA 0.545 5.015 4.470 -0.000 0.000 0.211 25 S C 0.430 175.031 174.600 0.002 0.000 1.055 25 S CA 0.089 58.269 58.200 -0.033 0.000 1.133 25 S CB 0.703 63.884 63.200 -0.032 0.000 1.235 25 S HN 2.261 nan 8.310 nan 0.000 0.425 26 G N 1.408 110.216 108.800 0.012 0.000 2.480 26 G HA2 0.056 4.016 3.960 -0.000 0.000 0.193 26 G HA3 0.056 4.016 3.960 -0.000 0.000 0.193 26 G C 0.181 175.125 174.900 0.072 0.000 1.004 26 G CA -0.116 45.005 45.100 0.034 0.000 0.696 26 G HN 1.136 nan 8.290 nan 0.000 0.478 27 G N 1.056 109.926 108.800 0.117 0.000 2.702 27 G HA2 0.632 4.592 3.960 -0.000 0.000 0.295 27 G HA3 0.632 4.592 3.960 -0.000 0.000 0.295 27 G C 0.202 175.131 174.900 0.047 0.000 1.446 27 G CA 0.596 45.832 45.100 0.225 0.000 0.983 27 G HN 1.216 nan 8.290 nan 0.000 0.520 28 T N 1.056 115.569 114.554 -0.068 0.000 2.571 28 T HA -0.154 4.196 4.350 -0.000 0.000 0.239 28 T C 1.232 175.475 174.700 -0.761 0.000 1.092 28 T CA 0.204 62.157 62.100 -0.247 0.000 1.546 28 T CB -0.410 68.357 68.868 -0.169 0.000 1.090 28 T HN 0.802 nan 8.240 nan 0.000 0.510 29 F N 2.790 122.349 119.950 -0.652 0.000 2.186 29 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 29 F C 1.859 177.350 175.800 -0.515 0.000 1.090 29 F CA 0.805 58.412 58.000 -0.655 0.000 1.307 29 F CB -1.121 37.722 39.000 -0.261 0.000 1.019 29 F HN 0.560 nan 8.300 nan 0.000 0.489 30 S N -0.064 115.121 115.700 -0.858 0.000 3.054 30 S HA 0.093 4.563 4.470 -0.000 0.000 0.243 30 S C 0.690 174.942 174.600 -0.579 0.000 1.013 30 S CA 0.237 57.893 58.200 -0.908 0.000 1.119 30 S CB -1.630 61.322 63.200 -0.413 0.000 0.838 30 S HN 0.703 nan 8.310 nan 0.000 0.505 31 S N -1.652 113.710 115.700 -0.564 0.000 2.952 31 S HA 0.319 4.789 4.470 -0.000 0.000 0.238 31 S C -0.370 174.220 174.600 -0.017 0.000 0.780 31 S CA -0.802 57.219 58.200 -0.298 0.000 1.150 31 S CB -0.769 62.310 63.200 -0.201 0.000 1.320 31 S HN 0.571 nan 8.310 nan 0.000 0.540 32 Y N 0.615 120.786 120.300 -0.215 0.000 2.602 32 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 32 Y C 0.892 176.709 175.900 -0.138 0.000 1.114 32 Y CA -1.414 56.600 58.100 -0.144 0.000 1.182 32 Y CB 1.631 40.025 38.460 -0.109 0.000 1.305 32 Y HN 0.281 nan 8.280 nan 0.000 0.502 33 A N 2.197 125.056 122.820 0.066 0.000 3.202 33 A HA 0.301 4.621 4.320 -0.000 0.000 0.258 33 A C -0.385 177.205 177.584 0.011 0.000 1.572 33 A CA -0.249 51.802 52.037 0.023 0.000 1.241 33 A CB -1.669 17.333 19.000 0.004 0.000 1.127 33 A HN 0.508 nan 8.150 nan 0.000 0.648 34 I N 1.756 122.327 120.570 0.002 0.000 2.815 34 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 34 I C 0.767 176.864 176.117 -0.035 0.000 1.209 34 I CA 1.499 62.772 61.300 -0.045 0.000 1.431 34 I CB 0.648 38.635 38.000 -0.022 0.000 1.351 34 I HN 0.540 nan 8.210 nan 0.000 0.585 35 S N 3.360 118.978 115.700 -0.137 0.000 2.560 35 S HA 0.434 4.904 4.470 -0.000 0.000 0.283 35 S C -1.595 172.842 174.600 -0.271 0.000 1.141 35 S CA -1.156 56.959 58.200 -0.143 0.000 0.902 35 S CB 0.082 63.301 63.200 0.032 0.000 1.104 35 S HN 0.384 nan 8.310 nan 0.000 0.454 36 W N 1.566 122.702 121.300 -0.274 0.000 2.315 36 W HA 0.632 5.292 4.660 -0.000 0.000 0.316 36 W C -0.493 175.936 176.519 -0.150 0.000 1.211 36 W CA -0.478 56.792 57.345 -0.125 0.000 1.201 36 W CB 1.372 30.800 29.460 -0.054 0.000 1.184 36 W HN 0.588 nan 8.180 nan 0.000 0.544 37 V N 4.277 124.330 119.914 0.232 0.000 2.532 37 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 37 V C -0.138 176.096 176.094 0.233 0.000 1.036 37 V CA -1.440 61.015 62.300 0.258 0.000 0.876 37 V CB 0.851 32.931 31.823 0.428 0.000 1.012 37 V HN 0.581 nan 8.190 nan 0.000 0.432 38 R N 2.870 123.355 120.500 -0.025 0.000 2.532 38 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 38 R C -0.581 175.632 176.300 -0.146 0.000 1.032 38 R CA -0.772 55.108 56.100 -0.367 0.000 1.089 38 R CB 1.630 31.379 30.300 -0.918 0.000 1.098 38 R HN 0.634 nan 8.270 nan 0.000 0.526 39 Q N 1.789 121.447 119.800 -0.237 0.000 2.397 39 Q HA 0.414 4.754 4.340 -0.000 0.000 0.260 39 Q C -1.483 174.464 176.000 -0.089 0.000 1.002 39 Q CA -0.321 55.440 55.803 -0.070 0.000 0.716 39 Q CB 1.849 30.598 28.738 0.017 0.000 1.258 39 Q HN 0.835 nan 8.270 nan 0.000 0.477 40 A N 4.840 127.638 122.820 -0.036 0.000 2.388 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.257 40 A C -2.247 175.353 177.584 0.027 0.000 1.095 40 A CA -1.388 50.649 52.037 -0.000 0.000 0.791 40 A CB -0.126 18.892 19.000 0.030 0.000 1.029 40 A HN 0.665 nan 8.150 nan 0.000 0.489 41 P HA 0.059 nan 4.420 nan 0.000 0.255 41 P C 1.097 178.432 177.300 0.057 0.000 1.151 41 P CA 2.297 65.432 63.100 0.058 0.000 0.767 41 P CB 0.146 31.897 31.700 0.085 0.000 0.736 42 G N 1.514 110.345 108.800 0.053 0.000 2.184 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 42 G C 0.201 175.129 174.900 0.047 0.000 0.975 42 G CA -0.062 45.068 45.100 0.050 0.000 0.642 42 G HN 0.516 nan 8.290 nan 0.000 0.536 43 Q N 0.155 119.984 119.800 0.048 0.000 2.194 43 Q HA 0.691 5.031 4.340 -0.000 0.000 0.245 43 Q C 0.831 176.864 176.000 0.055 0.000 0.993 43 Q CA 0.047 55.880 55.803 0.051 0.000 0.930 43 Q CB 0.858 29.628 28.738 0.053 0.000 1.238 43 Q HN 0.490 nan 8.270 nan 0.000 0.486 44 G N -0.417 108.421 108.800 0.064 0.000 2.568 44 G HA2 0.570 4.530 3.960 -0.000 0.000 0.293 44 G HA3 0.570 4.530 3.960 -0.000 0.000 0.293 44 G C -0.419 174.543 174.900 0.103 0.000 1.347 44 G CA -0.850 44.294 45.100 0.075 0.000 1.039 44 G HN 0.383 nan 8.290 nan 0.000 0.523 45 L N -0.392 120.910 121.223 0.132 0.000 2.483 45 L HA 0.297 4.637 4.340 -0.000 0.000 0.276 45 L C 0.489 177.476 176.870 0.195 0.000 1.213 45 L CA 0.333 55.291 54.840 0.197 0.000 0.843 45 L CB 0.543 42.752 42.059 0.250 0.000 1.107 45 L HN 0.595 nan 8.230 nan 0.000 0.487 46 E N 2.327 122.655 120.200 0.214 0.000 3.074 46 E HA 0.081 4.431 4.350 -0.000 0.000 0.287 46 E C -1.092 175.640 176.600 0.219 0.000 1.194 46 E CA -0.654 55.877 56.400 0.217 0.000 0.836 46 E CB 0.531 30.349 29.700 0.196 0.000 1.468 46 E HN 0.511 nan 8.360 nan 0.000 0.383 47 W N 4.198 125.545 121.300 0.079 0.000 2.560 47 W HA -0.168 4.492 4.660 -0.000 0.000 0.335 47 W C 0.504 176.980 176.519 -0.071 0.000 1.147 47 W CA 1.194 58.563 57.345 0.041 0.000 1.277 47 W CB 0.497 29.984 29.460 0.044 0.000 1.152 47 W HN 0.611 nan 8.180 nan 0.000 0.561 48 M N 4.322 123.599 119.600 -0.539 0.000 2.653 48 M HA 0.314 4.794 4.480 -0.000 0.000 0.259 48 M C 1.091 176.909 176.300 -0.804 0.000 1.244 48 M CA 1.036 55.890 55.300 -0.745 0.000 1.163 48 M CB 0.344 32.543 32.600 -0.668 0.000 1.309 48 M HN 0.562 nan 8.290 nan 0.000 0.509 49 G N -0.809 107.091 108.800 -1.500 0.000 2.323 49 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 49 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 49 G C -1.667 172.539 174.900 -1.157 0.000 1.278 49 G CA -0.309 43.900 45.100 -1.486 0.000 0.860 49 G HN 0.317 nan 8.290 nan 0.000 0.504 50 G N -1.330 107.233 108.800 -0.395 0.000 2.660 50 G HA2 0.797 4.757 3.960 -0.000 0.000 0.290 50 G HA3 0.797 4.757 3.960 -0.000 0.000 0.290 50 G C -1.041 173.847 174.900 -0.020 0.000 1.432 50 G CA 0.191 45.263 45.100 -0.047 0.000 0.807 50 G HN 1.321 nan 8.290 nan 0.000 0.485 51 I N -0.634 119.948 120.570 0.020 0.000 3.710 51 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 51 I C -2.129 173.950 176.117 -0.062 0.000 1.170 51 I CA -1.953 59.345 61.300 -0.004 0.000 1.186 51 I CB 2.164 40.173 38.000 0.015 0.000 1.308 51 I HN 0.372 nan 8.210 nan 0.000 0.437 52 P HA 0.207 nan 4.420 nan 0.000 0.220 52 P C 1.373 178.478 177.300 -0.325 0.000 1.115 52 P CA 0.329 63.204 63.100 -0.374 0.000 0.942 52 P CB 0.715 32.003 31.700 -0.688 0.000 0.888 53 V N 0.944 120.576 119.914 -0.470 0.000 2.265 53 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 53 V C 1.148 177.070 176.094 -0.286 0.000 1.024 53 V CA 2.074 64.102 62.300 -0.453 0.000 1.038 53 V CB -1.697 29.651 31.823 -0.791 0.000 0.675 53 V HN 0.084 nan 8.190 nan 0.000 0.485 54 F N 1.098 121.020 119.950 -0.047 0.000 2.425 54 F HA 0.681 5.208 4.527 -0.000 0.000 0.354 54 F C 0.887 176.675 175.800 -0.021 0.000 1.162 54 F CA -1.143 56.841 58.000 -0.026 0.000 1.250 54 F CB -1.088 37.900 39.000 -0.020 0.000 1.579 54 F HN 0.153 nan 8.300 nan 0.000 0.589 55 G N 2.610 111.473 108.800 0.106 0.000 2.349 55 G HA2 0.266 4.226 3.960 -0.000 0.000 0.279 55 G HA3 0.266 4.226 3.960 -0.000 0.000 0.279 55 G C -0.206 174.770 174.900 0.126 0.000 0.739 55 G CA 0.468 45.620 45.100 0.086 0.000 1.132 55 G HN 1.048 nan 8.290 nan 0.000 0.306 56 S N 0.469 116.244 115.700 0.124 0.000 2.582 56 S HA 0.625 5.095 4.470 -0.000 0.000 0.296 56 S C -0.327 174.295 174.600 0.036 0.000 1.118 56 S CA -0.349 57.911 58.200 0.100 0.000 0.947 56 S CB 0.935 64.211 63.200 0.126 0.000 1.131 56 S HN 1.627 nan 8.310 nan 0.000 0.453 57 A N 2.592 125.381 122.820 -0.052 0.000 2.302 57 A HA 0.790 5.110 4.320 -0.000 0.000 0.285 57 A C 0.005 177.283 177.584 -0.509 0.000 1.105 57 A CA -0.760 51.104 52.037 -0.289 0.000 0.816 57 A CB 0.379 19.158 19.000 -0.368 0.000 1.067 57 A HN 0.799 nan 8.150 nan 0.000 0.489 58 N N 1.270 119.617 118.700 -0.587 0.000 2.716 58 N HA 0.304 5.044 4.740 -0.000 0.000 0.253 58 N C -1.604 173.669 175.510 -0.394 0.000 1.170 58 N CA 0.043 52.867 53.050 -0.377 0.000 0.807 58 N CB 0.938 39.412 38.487 -0.021 0.000 1.183 58 N HN 0.608 nan 8.380 nan 0.000 0.524 59 Y N 0.240 120.563 120.300 0.038 0.000 2.340 59 Y HA 0.553 5.102 4.550 -0.000 0.000 0.327 59 Y C 1.462 177.440 175.900 0.129 0.000 1.321 59 Y CA -0.767 57.324 58.100 -0.014 0.000 1.433 59 Y CB 0.481 38.955 38.460 0.022 0.000 1.373 59 Y HN 0.339 nan 8.280 nan 0.000 0.538 60 A N 0.525 123.541 122.820 0.328 0.000 3.325 60 A HA 0.062 4.382 4.320 -0.000 0.000 0.187 60 A C 1.385 179.163 177.584 0.324 0.000 1.800 60 A CA 0.925 53.182 52.037 0.367 0.000 0.766 60 A CB -0.622 18.620 19.000 0.402 0.000 1.206 60 A HN 0.890 nan 8.150 nan 0.000 0.449 61 Q N -0.988 119.015 119.800 0.338 0.000 2.596 61 Q HA 0.155 4.495 4.340 -0.000 0.000 0.190 61 Q C 1.721 177.845 176.000 0.207 0.000 0.905 61 Q CA 0.282 56.230 55.803 0.240 0.000 0.846 61 Q CB -0.390 28.460 28.738 0.187 0.000 1.117 61 Q HN 0.562 nan 8.270 nan 0.000 0.630 62 K N 0.674 121.176 120.400 0.172 0.000 2.113 62 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 62 K C 0.677 177.209 176.600 -0.112 0.000 1.047 62 K CA 1.432 57.699 56.287 -0.033 0.000 0.928 62 K CB -0.492 31.896 32.500 -0.186 0.000 0.716 62 K HN 0.120 nan 8.250 nan 0.000 0.446 63 F N 2.115 122.097 119.950 0.054 0.000 2.859 63 F HA 0.160 4.687 4.527 -0.000 0.000 0.315 63 F C 0.335 176.110 175.800 -0.041 0.000 1.207 63 F CA -0.510 57.494 58.000 0.007 0.000 1.370 63 F CB -0.492 38.529 39.000 0.036 0.000 1.314 63 F HN -0.018 nan 8.300 nan 0.000 0.555 64 Q N 0.480 120.332 119.800 0.087 0.000 2.322 64 Q HA 0.485 4.825 4.340 -0.000 0.000 0.256 64 Q C 1.122 177.100 176.000 -0.036 0.000 0.960 64 Q CA 0.435 56.265 55.803 0.045 0.000 0.934 64 Q CB 1.105 29.880 28.738 0.062 0.000 1.200 64 Q HN 0.616 nan 8.270 nan 0.000 0.435 65 G N 4.256 112.995 108.800 -0.100 0.000 2.435 65 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.245 65 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.245 65 G C 1.290 176.101 174.900 -0.148 0.000 1.073 65 G CA 0.559 45.591 45.100 -0.112 0.000 0.638 65 G HN 0.566 nan 8.290 nan 0.000 0.521 66 R N 0.290 120.716 120.500 -0.123 0.000 2.061 66 R HA 0.139 4.479 4.340 -0.000 0.000 0.230 66 R C 1.692 177.913 176.300 -0.132 0.000 1.140 66 R CA 1.432 57.473 56.100 -0.098 0.000 0.940 66 R CB -0.765 29.501 30.300 -0.056 0.000 0.839 66 R HN 0.580 nan 8.270 nan 0.000 0.429 67 V N 1.334 121.141 119.914 -0.178 0.000 2.785 67 V HA 0.182 4.302 4.120 -0.000 0.000 0.300 67 V C -0.550 175.254 176.094 -0.483 0.000 1.062 67 V CA 0.192 62.352 62.300 -0.233 0.000 1.029 67 V CB 1.779 33.565 31.823 -0.062 0.000 1.024 67 V HN 0.253 nan 8.190 nan 0.000 0.477 68 T N 7.568 121.991 114.554 -0.217 0.000 2.949 68 T HA 0.531 4.881 4.350 -0.000 0.000 0.300 68 T C -0.618 174.107 174.700 0.041 0.000 0.988 68 T CA -0.041 62.026 62.100 -0.055 0.000 0.993 68 T CB 0.750 69.571 68.868 -0.077 0.000 0.984 68 T HN 0.526 nan 8.240 nan 0.000 0.442 69 I N 4.269 124.996 120.570 0.261 0.000 2.382 69 I HA 0.410 4.580 4.170 -0.000 0.000 0.285 69 I C 0.693 176.901 176.117 0.151 0.000 1.007 69 I CA -0.509 60.861 61.300 0.116 0.000 1.142 69 I CB 1.471 39.537 38.000 0.110 0.000 1.289 69 I HN 0.665 nan 8.210 nan 0.000 0.453 70 T N 2.649 117.309 114.554 0.177 0.000 2.883 70 T HA 0.959 5.309 4.350 -0.000 0.000 0.284 70 T C -0.565 174.305 174.700 0.282 0.000 1.041 70 T CA -0.974 61.253 62.100 0.212 0.000 1.007 70 T CB 2.531 71.522 68.868 0.205 0.000 1.220 70 T HN 0.696 nan 8.240 nan 0.000 0.552 71 A N 0.573 123.561 122.820 0.279 0.000 2.583 71 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 71 A C -2.047 175.716 177.584 0.298 0.000 1.055 71 A CA -0.755 51.466 52.037 0.306 0.000 0.714 71 A CB 1.495 20.699 19.000 0.340 0.000 1.277 71 A HN 0.903 nan 8.150 nan 0.000 0.406 72 D N 1.087 121.660 120.400 0.288 0.000 2.549 72 D HA 0.534 5.174 4.640 -0.000 0.000 0.251 72 D C 0.605 177.012 176.300 0.180 0.000 1.153 72 D CA -0.300 53.834 54.000 0.224 0.000 0.861 72 D CB 1.544 42.458 40.800 0.191 0.000 1.207 72 D HN 0.398 nan 8.370 nan 0.000 0.543 73 E N 2.121 122.487 120.200 0.276 0.000 2.333 73 E HA -0.037 4.313 4.350 -0.000 0.000 0.198 73 E C 1.811 178.434 176.600 0.039 0.000 1.007 73 E CA 0.906 57.465 56.400 0.264 0.000 0.845 73 E CB -0.141 29.750 29.700 0.319 0.000 0.766 73 E HN 0.488 nan 8.360 nan 0.000 0.507 74 A N 0.566 123.413 122.820 0.044 0.000 2.225 74 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 74 A C 1.921 179.490 177.584 -0.026 0.000 1.164 74 A CA 1.815 53.861 52.037 0.015 0.000 0.710 74 A CB -0.557 18.464 19.000 0.034 0.000 0.780 74 A HN 0.380 nan 8.150 nan 0.000 0.473 75 T N -7.606 106.900 114.554 -0.081 0.000 3.074 75 T HA 0.241 4.591 4.350 -0.000 0.000 0.258 75 T C 0.602 175.110 174.700 -0.321 0.000 0.891 75 T CA 0.923 62.941 62.100 -0.135 0.000 0.867 75 T CB 0.029 68.857 68.868 -0.067 0.000 1.261 75 T HN 0.707 nan 8.240 nan 0.000 0.537 76 S N 0.676 116.045 115.700 -0.552 0.000 3.576 76 S HA -0.120 4.350 4.470 -0.000 0.000 0.294 76 S C 0.193 173.927 174.600 -1.443 0.000 1.224 76 S CA 0.809 58.144 58.200 -1.443 0.000 0.866 76 S CB -2.217 60.454 63.200 -0.880 0.000 1.017 76 S HN 0.827 nan 8.310 nan 0.000 0.597 77 T N 2.697 116.819 114.554 -0.721 0.000 2.925 77 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 77 T C 0.288 174.881 174.700 -0.177 0.000 1.021 77 T CA -0.022 61.809 62.100 -0.448 0.000 1.042 77 T CB 1.640 70.205 68.868 -0.505 0.000 1.037 77 T HN 0.383 nan 8.240 nan 0.000 0.481 78 T N 0.968 115.454 114.554 -0.115 0.000 2.847 78 T HA 0.597 4.947 4.350 -0.000 0.000 0.291 78 T C -1.028 173.772 174.700 0.167 0.000 0.998 78 T CA -0.735 61.460 62.100 0.159 0.000 0.967 78 T CB 0.184 69.263 68.868 0.352 0.000 0.954 78 T HN 0.401 nan 8.240 nan 0.000 0.441 79 Y N 2.238 122.700 120.300 0.270 0.000 2.403 79 Y HA 0.658 5.208 4.550 -0.000 0.000 0.323 79 Y C 0.598 176.377 175.900 -0.201 0.000 1.226 79 Y CA -1.543 56.623 58.100 0.110 0.000 1.235 79 Y CB 1.500 39.971 38.460 0.020 0.000 1.248 79 Y HN 0.447 nan 8.280 nan 0.000 0.489 80 M N 3.474 122.779 119.600 -0.492 0.000 2.067 80 M HA 0.246 4.726 4.480 -0.000 0.000 0.286 80 M C -1.415 174.575 176.300 -0.516 0.000 0.922 80 M CA -0.357 54.352 55.300 -0.985 0.000 0.937 80 M CB 1.229 32.350 32.600 -2.464 0.000 1.550 80 M HN 0.932 nan 8.290 nan 0.000 0.433 81 E N 6.110 126.126 120.200 -0.307 0.000 2.191 81 E HA 0.826 5.176 4.350 -0.000 0.000 0.274 81 E C -1.863 174.625 176.600 -0.187 0.000 0.948 81 E CA -0.551 55.726 56.400 -0.205 0.000 0.802 81 E CB 1.564 31.184 29.700 -0.132 0.000 1.137 81 E HN 0.808 nan 8.360 nan 0.000 0.397 82 L N 3.676 124.890 121.223 -0.015 0.000 2.830 82 L HA 0.371 4.711 4.340 -0.000 0.000 0.259 82 L C -0.610 176.264 176.870 0.007 0.000 0.926 82 L CA -0.892 53.949 54.840 0.002 0.000 0.993 82 L CB 1.517 43.580 42.059 0.007 0.000 1.589 82 L HN 0.703 nan 8.230 nan 0.000 0.460 83 R N 0.317 120.825 120.500 0.013 0.000 2.939 83 R HA 0.694 5.034 4.340 -0.000 0.000 0.254 83 R C 0.271 176.589 176.300 0.030 0.000 1.123 83 R CA -0.693 55.414 56.100 0.011 0.000 1.020 83 R CB 1.174 31.471 30.300 -0.004 0.000 1.206 83 R HN 0.449 nan 8.270 nan 0.000 0.491 84 S N 1.040 116.755 115.700 0.024 0.000 2.414 84 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 84 S C 0.871 175.504 174.600 0.055 0.000 1.055 84 S CA 2.321 60.543 58.200 0.037 0.000 1.174 84 S CB -0.462 62.749 63.200 0.019 0.000 1.087 84 S HN 0.669 nan 8.310 nan 0.000 0.428 85 E N 1.480 121.706 120.200 0.042 0.000 2.401 85 E HA -0.001 4.349 4.350 -0.000 0.000 0.203 85 E C 0.460 177.108 176.600 0.081 0.000 1.229 85 E CA 0.323 56.754 56.400 0.052 0.000 1.000 85 E CB -0.412 29.306 29.700 0.030 0.000 1.052 85 E HN 0.462 nan 8.360 nan 0.000 0.497 86 D N -0.615 119.849 120.400 0.108 0.000 2.455 86 D HA -0.002 4.638 4.640 -0.000 0.000 0.228 86 D C 0.071 176.510 176.300 0.231 0.000 1.070 86 D CA 0.257 54.363 54.000 0.177 0.000 0.881 86 D CB 0.246 41.137 40.800 0.153 0.000 1.087 86 D HN 0.044 nan 8.370 nan 0.000 0.498 87 T N 1.925 116.585 114.554 0.177 0.000 2.849 87 T HA 0.355 4.705 4.350 -0.000 0.000 0.289 87 T C 0.273 175.075 174.700 0.169 0.000 1.010 87 T CA 0.366 62.581 62.100 0.191 0.000 1.161 87 T CB 0.581 69.549 68.868 0.167 0.000 0.989 87 T HN 0.229 nan 8.240 nan 0.000 0.523 88 A N 3.219 126.161 122.820 0.203 0.000 2.410 88 A HA 0.608 4.928 4.320 -0.000 0.000 0.300 88 A C -1.330 176.274 177.584 0.034 0.000 1.077 88 A CA -0.798 51.261 52.037 0.037 0.000 0.610 88 A CB 0.721 19.618 19.000 -0.171 0.000 1.371 88 A HN 0.572 nan 8.150 nan 0.000 0.510 89 V N 0.708 120.511 119.914 -0.185 0.000 2.427 89 V HA 0.568 4.688 4.120 -0.000 0.000 0.286 89 V C -1.320 174.473 176.094 -0.501 0.000 1.034 89 V CA -0.180 61.976 62.300 -0.241 0.000 0.893 89 V CB 0.969 32.570 31.823 -0.370 0.000 0.982 89 V HN 0.649 nan 8.190 nan 0.000 0.452 90 Y N 4.302 124.437 120.300 -0.275 0.000 2.352 90 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 90 Y C -0.056 175.763 175.900 -0.136 0.000 0.992 90 Y CA -0.676 57.358 58.100 -0.111 0.000 1.100 90 Y CB 1.445 40.018 38.460 0.189 0.000 1.192 90 Y HN 0.507 nan 8.280 nan 0.000 0.458 91 F N 0.647 120.772 119.950 0.293 0.000 2.695 91 F HA 0.767 5.294 4.527 -0.000 0.000 0.392 91 F C -0.293 175.416 175.800 -0.152 0.000 1.209 91 F CA -0.890 57.206 58.000 0.161 0.000 1.138 91 F CB 1.632 40.866 39.000 0.389 0.000 1.557 91 F HN 0.501 nan 8.300 nan 0.000 0.496 92 c N 0.333 118.902 118.600 -0.051 0.000 3.274 92 c HA 0.801 5.371 4.570 -0.000 0.000 0.415 92 c C -0.992 172.845 174.090 -0.422 0.000 1.009 92 c CA -1.296 54.716 56.329 -0.528 0.000 1.163 92 c CB 0.263 42.156 42.510 -1.029 0.000 1.549 92 c HN 1.073 nan 8.230 nan 0.000 0.599 93 A N 2.391 124.889 122.820 -0.537 0.000 2.498 93 A HA 0.918 5.237 4.320 -0.000 0.000 0.298 93 A C -0.904 176.447 177.584 -0.389 0.000 1.075 93 A CA -0.543 51.112 52.037 -0.636 0.000 0.714 93 A CB 1.512 19.714 19.000 -1.330 0.000 1.299 93 A HN 1.190 nan 8.150 nan 0.000 0.407 94 K N 1.719 121.934 120.400 -0.309 0.000 2.156 94 K HA 0.562 4.882 4.320 -0.000 0.000 0.271 94 K C 0.514 176.959 176.600 -0.258 0.000 0.995 94 K CA 0.073 56.241 56.287 -0.198 0.000 0.890 94 K CB 1.300 33.703 32.500 -0.162 0.000 1.073 94 K HN 0.864 nan 8.250 nan 0.000 0.454 95 G N 2.259 110.941 108.800 -0.196 0.000 2.479 95 G HA2 0.270 4.230 3.960 -0.000 0.000 0.275 95 G HA3 0.270 4.230 3.960 -0.000 0.000 0.275 95 G C 0.263 175.032 174.900 -0.218 0.000 1.421 95 G CA -0.299 44.698 45.100 -0.173 0.000 1.059 95 G HN 0.901 nan 8.290 nan 0.000 0.535 101 D N 0.682 121.074 120.400 -0.013 0.000 2.369 101 D HA 0.235 4.875 4.640 -0.000 0.000 0.211 101 D C 0.362 176.726 176.300 0.106 0.000 1.077 101 D CA 0.019 54.066 54.000 0.079 0.000 0.842 101 D CB 0.874 41.682 40.800 0.014 0.000 0.947 101 D HN 0.207 nan 8.370 nan 0.000 0.509 102 V N 0.434 120.342 119.914 -0.010 0.000 2.444 102 V HA 0.625 4.745 4.120 -0.000 0.000 0.294 102 V C -1.785 174.227 176.094 -0.136 0.000 1.022 102 V CA -0.639 61.658 62.300 -0.006 0.000 0.850 102 V CB 1.256 33.032 31.823 -0.079 0.000 0.992 102 V HN 0.064 nan 8.190 nan 0.000 0.426 103 W N 3.254 124.477 121.300 -0.129 0.000 2.850 103 W HA 0.824 5.484 4.660 -0.000 0.000 0.349 103 W C 0.652 177.106 176.519 -0.107 0.000 1.133 103 W CA -0.276 56.970 57.345 -0.165 0.000 1.117 103 W CB 1.687 30.955 29.460 -0.321 0.000 1.442 103 W HN 0.835 nan 8.180 nan 0.000 0.575 104 G N 0.549 109.460 108.800 0.185 0.000 2.562 104 G HA2 0.254 4.214 3.960 -0.000 0.000 0.275 104 G HA3 0.254 4.214 3.960 -0.000 0.000 0.275 104 G C 0.510 175.560 174.900 0.249 0.000 1.196 104 G CA -0.437 44.758 45.100 0.159 0.000 0.908 104 G HN 0.541 nan 8.290 nan 0.000 0.524 105 Q N 0.115 120.025 119.800 0.182 0.000 2.488 105 Q HA 0.182 4.521 4.340 -0.000 0.000 0.211 105 Q C 0.863 177.022 176.000 0.266 0.000 0.967 105 Q CA 0.907 56.819 55.803 0.182 0.000 0.926 105 Q CB -0.374 28.429 28.738 0.108 0.000 0.992 105 Q HN 1.689 nan 8.270 nan 0.000 0.506 106 G N 0.566 109.569 108.800 0.338 0.000 2.850 106 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 106 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 106 G C -0.767 174.214 174.900 0.134 0.000 1.164 106 G CA -0.076 45.168 45.100 0.241 0.000 0.826 106 G HN 0.235 nan 8.290 nan 0.000 0.586 107 T N 1.654 116.282 114.554 0.123 0.000 2.815 107 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 107 T C 0.375 175.150 174.700 0.125 0.000 1.000 107 T CA 0.155 62.333 62.100 0.130 0.000 0.958 107 T CB 1.719 70.687 68.868 0.167 0.000 0.944 107 T HN 0.864 nan 8.240 nan 0.000 0.442 108 T N 4.293 118.897 114.554 0.083 0.000 2.997 108 T HA 0.342 4.692 4.350 -0.000 0.000 0.311 108 T C 0.257 175.014 174.700 0.094 0.000 1.079 108 T CA -0.296 61.853 62.100 0.081 0.000 0.982 108 T CB -0.415 68.474 68.868 0.035 0.000 1.032 108 T HN 0.342 nan 8.240 nan 0.000 0.581 109 V N 5.253 125.256 119.914 0.147 0.000 2.614 109 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 109 V C 0.989 177.174 176.094 0.150 0.000 1.049 109 V CA 0.047 62.423 62.300 0.126 0.000 1.038 109 V CB 1.573 33.463 31.823 0.110 0.000 0.980 109 V HN 0.834 nan 8.190 nan 0.000 0.481 110 T N 3.842 118.487 114.554 0.152 0.000 3.444 110 T HA 0.172 4.522 4.350 -0.000 0.000 0.265 110 T C -0.055 174.801 174.700 0.261 0.000 1.537 110 T CA -0.243 61.984 62.100 0.213 0.000 1.530 110 T CB 0.362 69.345 68.868 0.192 0.000 0.958 110 T HN 0.331 nan 8.240 nan 0.000 0.684 111 V N 3.102 123.130 119.914 0.190 0.000 2.546 111 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 111 V C 0.621 176.801 176.094 0.144 0.000 0.968 111 V CA 0.603 62.990 62.300 0.145 0.000 1.157 111 V CB -1.410 30.478 31.823 0.108 0.000 0.938 111 V HN 0.876 nan 8.190 nan 0.000 0.464 112 A N 4.158 127.054 122.820 0.125 0.000 2.599 112 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 112 A C 0.504 178.036 177.584 -0.086 0.000 1.101 112 A CA 0.140 52.188 52.037 0.018 0.000 0.674 112 A CB 1.367 20.395 19.000 0.046 0.000 1.277 112 A HN 0.790 nan 8.150 nan 0.000 0.419 113 S N 0.099 115.691 115.700 -0.180 0.000 2.545 113 S HA 0.475 4.945 4.470 -0.000 0.000 0.232 113 S C 1.205 175.619 174.600 -0.309 0.000 1.070 113 S CA 1.041 59.138 58.200 -0.172 0.000 0.923 113 S CB -0.756 62.373 63.200 -0.117 0.000 0.806 113 S HN 2.440 nan 8.310 nan 0.000 0.506 114 A N 2.033 124.578 122.820 -0.458 0.000 2.616 114 A HA 0.237 4.557 4.320 -0.000 0.000 0.242 114 A C 0.392 177.607 177.584 -0.616 0.000 0.987 114 A CA 0.704 52.389 52.037 -0.586 0.000 0.800 114 A CB -0.468 18.039 19.000 -0.823 0.000 0.883 114 A HN 0.548 nan 8.150 nan 0.000 0.496 115 S N 2.551 118.104 115.700 -0.246 0.000 2.422 115 S HA 0.411 4.881 4.470 -0.000 0.000 0.298 115 S C 0.476 175.149 174.600 0.122 0.000 1.118 115 S CA -0.155 58.015 58.200 -0.050 0.000 1.083 115 S CB -0.115 63.079 63.200 -0.010 0.000 0.971 115 S HN 0.958 nan 8.310 nan 0.000 0.478 116 T N 4.805 119.568 114.554 0.348 0.000 2.427 116 T HA -0.134 4.216 4.350 -0.000 0.000 0.200 116 T C -0.157 174.713 174.700 0.283 0.000 1.034 116 T CA 1.189 63.552 62.100 0.439 0.000 1.177 116 T CB -0.365 68.693 68.868 0.317 0.000 0.993 116 T HN 0.609 nan 8.240 nan 0.000 0.447 117 K N 2.268 122.848 120.400 0.300 0.000 2.464 117 K HA 0.625 4.945 4.320 -0.000 0.000 0.253 117 K C 0.204 176.850 176.600 0.076 0.000 0.933 117 K CA -0.435 55.956 56.287 0.173 0.000 0.801 117 K CB 1.696 34.282 32.500 0.144 0.000 1.271 117 K HN 0.564 nan 8.250 nan 0.000 0.430 118 G N 3.122 111.949 108.800 0.045 0.000 2.634 118 G HA2 0.374 4.334 3.960 -0.000 0.000 0.255 118 G HA3 0.374 4.334 3.960 -0.000 0.000 0.255 118 G C -2.279 172.583 174.900 -0.065 0.000 1.205 118 G CA -1.005 44.067 45.100 -0.046 0.000 0.884 118 G HN 0.552 nan 8.290 nan 0.000 0.549 119 P HA 0.371 nan 4.420 nan 0.000 0.317 119 P C -0.684 176.606 177.300 -0.016 0.000 1.307 119 P CA -0.544 62.587 63.100 0.051 0.000 0.749 119 P CB 1.522 33.288 31.700 0.110 0.000 1.377 120 S N -0.686 114.995 115.700 -0.031 0.000 2.756 120 S HA 0.360 4.830 4.470 -0.000 0.000 0.303 120 S C -0.580 173.824 174.600 -0.326 0.000 1.135 120 S CA -0.490 57.573 58.200 -0.227 0.000 1.066 120 S CB 0.429 63.518 63.200 -0.186 0.000 1.008 120 S HN 0.120 nan 8.310 nan 0.000 0.482 121 V N 5.223 124.913 119.914 -0.374 0.000 2.383 121 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 121 V C -0.688 175.178 176.094 -0.381 0.000 1.036 121 V CA -0.309 61.843 62.300 -0.247 0.000 0.889 121 V CB 0.253 31.988 31.823 -0.147 0.000 0.985 121 V HN 0.695 nan 8.190 nan 0.000 0.459 122 F N 5.962 125.945 119.950 0.056 0.000 2.556 122 F HA 0.675 5.201 4.527 -0.000 0.000 0.327 122 F C -2.259 173.586 175.800 0.076 0.000 1.059 122 F CA -2.519 55.515 58.000 0.057 0.000 0.953 122 F CB 2.445 41.478 39.000 0.055 0.000 1.227 122 F HN 0.275 nan 8.300 nan 0.000 0.478 123 P HA 0.322 nan 4.420 nan 0.000 0.300 123 P C -1.187 176.225 177.300 0.187 0.000 1.375 123 P CA -0.300 62.932 63.100 0.220 0.000 0.864 123 P CB 0.922 32.731 31.700 0.182 0.000 0.958 124 L N 2.968 124.302 121.223 0.185 0.000 2.536 124 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 124 L C 1.230 178.166 176.870 0.110 0.000 1.147 124 L CA -0.393 54.526 54.840 0.130 0.000 0.936 124 L CB -0.414 41.724 42.059 0.131 0.000 1.279 124 L HN 0.335 nan 8.230 nan 0.000 0.461 125 A N 5.801 128.674 122.820 0.089 0.000 2.477 125 A HA 0.492 4.812 4.320 -0.000 0.000 0.246 125 A C -2.115 175.495 177.584 0.045 0.000 1.078 125 A CA -0.962 51.119 52.037 0.074 0.000 0.770 125 A CB -0.289 18.750 19.000 0.066 0.000 1.011 125 A HN 0.438 nan 8.150 nan 0.000 0.494 126 P HA 0.381 nan 4.420 nan 0.000 0.278 126 P C 0.084 177.393 177.300 0.014 0.000 1.238 126 P CA -0.084 63.018 63.100 0.005 0.000 0.794 126 P CB 1.457 33.147 31.700 -0.017 0.000 0.955 127 S N 0.127 115.831 115.700 0.006 0.000 4.185 127 S HA 0.327 4.797 4.470 -0.000 0.000 0.278 127 S C 0.790 175.392 174.600 0.005 0.000 1.080 127 S CA 0.259 58.464 58.200 0.010 0.000 1.356 127 S CB -0.043 63.163 63.200 0.011 0.000 1.483 127 S HN 0.333 nan 8.310 nan 0.000 0.715 128 S N 0.111 115.813 115.700 0.004 0.000 2.505 128 S HA 0.317 4.787 4.470 -0.000 0.000 0.216 128 S C 0.895 175.494 174.600 -0.001 0.000 1.018 128 S CA -0.478 57.724 58.200 0.002 0.000 0.911 128 S CB -0.161 63.041 63.200 0.004 0.000 0.818 128 S HN 0.447 nan 8.310 nan 0.000 0.497 129 K N 2.697 123.097 120.400 -0.001 0.000 2.458 129 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 129 K C 0.487 177.084 176.600 -0.005 0.000 1.024 129 K CA 0.380 56.666 56.287 -0.003 0.000 1.108 129 K CB 0.266 32.764 32.500 -0.003 0.000 0.846 129 K HN 0.542 nan 8.250 nan 0.000 0.518 130 S N -0.108 115.588 115.700 -0.006 0.000 2.605 130 S HA 0.108 4.578 4.470 -0.000 0.000 0.142 130 S C -0.482 174.109 174.600 -0.015 0.000 1.452 130 S CA -0.722 57.472 58.200 -0.010 0.000 1.240 130 S CB 0.149 63.343 63.200 -0.010 0.000 1.538 130 S HN 0.101 nan 8.310 nan 0.000 0.394 131 T N -1.184 113.363 114.554 -0.012 0.000 3.031 131 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 131 T C -0.460 174.234 174.700 -0.011 0.000 0.985 131 T CA -0.363 61.728 62.100 -0.014 0.000 1.008 131 T CB 1.490 70.352 68.868 -0.009 0.000 1.005 131 T HN 0.296 nan 8.240 nan 0.000 0.444 132 S N 3.370 119.062 115.700 -0.012 0.000 3.700 132 S HA 0.587 5.057 4.470 -0.000 0.000 0.192 132 S C 1.411 176.007 174.600 -0.007 0.000 1.430 132 S CA 0.683 58.877 58.200 -0.009 0.000 0.999 132 S CB -1.401 61.794 63.200 -0.008 0.000 1.411 132 S HN 1.861 nan 8.310 nan 0.000 0.491 133 G N 2.628 111.425 108.800 -0.005 0.000 2.866 133 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.274 133 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.274 133 G C 0.638 175.536 174.900 -0.003 0.000 1.413 133 G CA -0.099 44.999 45.100 -0.003 0.000 0.997 133 G HN 1.268 nan 8.290 nan 0.000 0.559 134 G N 0.634 109.432 108.800 -0.003 0.000 3.820 134 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 134 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 134 G C 0.055 174.951 174.900 -0.008 0.000 1.152 134 G CA 1.309 46.408 45.100 -0.002 0.000 0.921 134 G HN 0.954 nan 8.290 nan 0.000 0.544 135 T N 0.523 115.068 114.554 -0.014 0.000 2.879 135 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 135 T C -0.340 174.338 174.700 -0.036 0.000 0.993 135 T CA -0.213 61.871 62.100 -0.026 0.000 0.975 135 T CB 1.975 70.829 68.868 -0.024 0.000 0.981 135 T HN 0.334 nan 8.240 nan 0.000 0.439 136 A N 2.165 124.949 122.820 -0.060 0.000 2.356 136 A HA 0.964 5.284 4.320 -0.000 0.000 0.323 136 A C -0.477 177.045 177.584 -0.105 0.000 1.119 136 A CA -0.880 51.114 52.037 -0.071 0.000 0.790 136 A CB 1.207 20.162 19.000 -0.076 0.000 1.273 136 A HN 1.040 nan 8.150 nan 0.000 0.452 137 A N 0.976 123.746 122.820 -0.084 0.000 2.342 137 A HA 0.810 5.129 4.320 -0.000 0.000 0.323 137 A C -0.663 176.866 177.584 -0.092 0.000 1.125 137 A CA -0.392 51.591 52.037 -0.089 0.000 0.785 137 A CB 0.527 19.506 19.000 -0.036 0.000 1.221 137 A HN 1.949 nan 8.150 nan 0.000 0.463 138 L N -0.373 120.769 121.223 -0.134 0.000 2.669 138 L HA 1.097 5.437 4.340 -0.000 0.000 0.255 138 L C 0.222 177.056 176.870 -0.060 0.000 1.123 138 L CA -0.036 54.752 54.840 -0.088 0.000 0.941 138 L CB 0.640 42.614 42.059 -0.141 0.000 1.552 138 L HN 1.571 nan 8.230 nan 0.000 0.394 139 G N -1.918 106.946 108.800 0.108 0.000 2.498 139 G HA2 0.504 4.464 3.960 -0.000 0.000 0.181 139 G HA3 0.504 4.464 3.960 -0.000 0.000 0.181 139 G C -1.850 173.368 174.900 0.530 0.000 1.169 139 G CA 0.190 45.491 45.100 0.335 0.000 0.992 139 G HN 0.913 nan 8.290 nan 0.000 0.490 140 c N -0.789 118.070 118.600 0.432 0.000 2.985 140 c HA 0.679 5.249 4.570 -0.000 0.000 0.332 140 c C -1.093 173.150 174.090 0.254 0.000 1.164 140 c CA -0.543 55.963 56.329 0.296 0.000 1.347 140 c CB 1.036 43.658 42.510 0.186 0.000 1.764 140 c HN 0.868 nan 8.230 nan 0.000 0.489 141 L N 3.664 125.034 121.223 0.245 0.000 2.301 141 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 141 L C -0.561 176.451 176.870 0.237 0.000 1.022 141 L CA 0.098 55.092 54.840 0.256 0.000 0.854 141 L CB 0.894 43.127 42.059 0.291 0.000 1.226 141 L HN 0.521 nan 8.230 nan 0.000 0.429 142 V N 5.708 125.748 119.914 0.209 0.000 2.313 142 V HA 0.318 4.438 4.120 -0.000 0.000 0.252 142 V C 0.419 176.665 176.094 0.254 0.000 1.112 142 V CA -0.364 62.054 62.300 0.197 0.000 0.984 142 V CB 0.137 32.082 31.823 0.204 0.000 1.157 142 V HN 0.701 nan 8.190 nan 0.000 0.493 143 K N 3.041 123.570 120.400 0.215 0.000 2.208 143 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 143 K C -0.690 175.981 176.600 0.117 0.000 0.953 143 K CA -0.655 55.736 56.287 0.174 0.000 0.837 143 K CB 1.070 33.718 32.500 0.247 0.000 1.131 143 K HN 0.650 nan 8.250 nan 0.000 0.431 144 D N 2.479 122.875 120.400 -0.008 0.000 3.763 144 D HA -0.233 4.407 4.640 -0.000 0.000 0.232 144 D C -1.292 175.019 176.300 0.019 0.000 1.108 144 D CA 1.371 55.350 54.000 -0.034 0.000 1.117 144 D CB -0.937 39.887 40.800 0.039 0.000 0.846 144 D HN 0.511 nan 8.370 nan 0.000 0.405 145 Y N -0.464 119.886 120.300 0.082 0.000 2.592 145 Y HA 0.755 5.304 4.550 -0.000 0.000 0.334 145 Y C -1.960 174.085 175.900 0.242 0.000 1.136 145 Y CA -1.894 56.222 58.100 0.027 0.000 1.042 145 Y CB 1.112 39.438 38.460 -0.224 0.000 1.325 145 Y HN 0.066 nan 8.280 nan 0.000 0.457 146 F N 4.622 124.781 119.950 0.349 0.000 2.596 146 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 146 F C -3.107 172.929 175.800 0.393 0.000 1.116 146 F CA -1.965 56.280 58.000 0.408 0.000 0.957 146 F CB 2.878 42.025 39.000 0.245 0.000 1.250 146 F HN 0.467 nan 8.300 nan 0.000 0.444 147 P HA 0.277 nan 4.420 nan 0.000 0.307 147 P C -1.005 176.220 177.300 -0.126 0.000 1.307 147 P CA -0.382 62.259 63.100 -0.764 0.000 0.814 147 P CB 1.590 32.568 31.700 -1.204 0.000 1.311 148 E N 0.143 120.119 120.200 -0.373 0.000 2.428 148 E HA 0.145 4.495 4.350 -0.000 0.000 0.257 148 E C -1.739 174.744 176.600 -0.195 0.000 1.197 148 E CA -0.635 55.600 56.400 -0.275 0.000 0.974 148 E CB -0.338 29.083 29.700 -0.466 0.000 0.976 148 E HN 0.450 nan 8.360 nan 0.000 0.463 149 P HA 0.378 nan 4.420 nan 0.000 0.309 149 P C -1.252 175.953 177.300 -0.158 0.000 1.302 149 P CA -0.564 62.451 63.100 -0.141 0.000 0.835 149 P CB 1.640 33.271 31.700 -0.115 0.000 1.324 150 V N -0.571 119.256 119.914 -0.145 0.000 2.733 150 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 150 V C -0.895 175.143 176.094 -0.093 0.000 1.084 150 V CA -0.338 61.859 62.300 -0.171 0.000 0.905 150 V CB 1.764 33.389 31.823 -0.329 0.000 1.010 150 V HN 0.866 nan 8.190 nan 0.000 0.424 151 T N 4.729 119.230 114.554 -0.089 0.000 2.771 151 T HA 0.759 5.109 4.350 -0.000 0.000 0.281 151 T C -0.645 174.014 174.700 -0.067 0.000 0.982 151 T CA -0.437 61.626 62.100 -0.061 0.000 0.978 151 T CB 1.226 70.058 68.868 -0.061 0.000 0.930 151 T HN 0.670 nan 8.240 nan 0.000 0.447 152 V N 4.060 123.947 119.914 -0.044 0.000 2.732 152 V HA 0.892 5.011 4.120 -0.000 0.000 0.310 152 V C 0.310 176.360 176.094 -0.074 0.000 1.053 152 V CA -0.412 61.840 62.300 -0.080 0.000 0.957 152 V CB 1.868 33.680 31.823 -0.018 0.000 1.018 152 V HN 1.292 nan 8.190 nan 0.000 0.452 153 S N 1.735 117.313 115.700 -0.204 0.000 2.643 153 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 153 S C -2.236 172.125 174.600 -0.399 0.000 1.166 153 S CA -0.869 57.262 58.200 -0.115 0.000 0.815 153 S CB 1.442 64.607 63.200 -0.058 0.000 1.139 153 S HN 0.497 nan 8.310 nan 0.000 0.472 154 W N 1.028 122.338 121.300 0.018 0.000 2.739 154 W HA 0.625 5.285 4.660 -0.000 0.000 0.331 154 W C -0.229 176.314 176.519 0.039 0.000 1.049 154 W CA -0.198 57.172 57.345 0.042 0.000 1.234 154 W CB 1.068 30.563 29.460 0.059 0.000 1.404 154 W HN 0.851 nan 8.180 nan 0.000 0.477 155 N N 2.105 120.915 118.700 0.183 0.000 2.727 155 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 155 N C 0.382 175.924 175.510 0.054 0.000 1.040 155 N CA 1.502 54.621 53.050 0.114 0.000 0.712 155 N CB -1.545 37.027 38.487 0.141 0.000 0.912 155 N HN 0.584 nan 8.380 nan 0.000 0.545 156 S N -2.425 113.279 115.700 0.007 0.000 3.319 156 S HA -0.228 4.242 4.470 -0.000 0.000 0.319 156 S C 1.356 175.961 174.600 0.010 0.000 1.236 156 S CA 2.239 60.433 58.200 -0.009 0.000 0.964 156 S CB -1.238 61.957 63.200 -0.008 0.000 1.040 156 S HN 1.601 nan 8.310 nan 0.000 0.620 157 G N -1.242 107.584 108.800 0.042 0.000 2.231 157 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.206 157 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.206 157 G C 0.843 175.786 174.900 0.070 0.000 0.996 157 G CA 0.936 46.069 45.100 0.055 0.000 0.645 157 G HN 1.386 nan 8.290 nan 0.000 0.498 158 A N 0.148 123.013 122.820 0.075 0.000 1.829 158 A HA 0.358 4.678 4.320 -0.000 0.000 0.216 158 A C 1.412 179.046 177.584 0.083 0.000 1.207 158 A CA 1.765 53.842 52.037 0.066 0.000 0.622 158 A CB -0.459 18.576 19.000 0.058 0.000 0.846 158 A HN 1.366 nan 8.150 nan 0.000 0.447 159 L N 1.343 122.643 121.223 0.129 0.000 2.500 159 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 159 L C 1.044 177.979 176.870 0.109 0.000 1.149 159 L CA 1.757 56.670 54.840 0.121 0.000 0.897 159 L CB 0.468 42.632 42.059 0.174 0.000 1.178 159 L HN 0.503 nan 8.230 nan 0.000 0.473 160 T N -0.561 114.018 114.554 0.043 0.000 3.253 160 T HA 0.180 4.530 4.350 -0.000 0.000 0.299 160 T C 0.383 175.057 174.700 -0.043 0.000 0.927 160 T CA 0.254 62.365 62.100 0.018 0.000 0.926 160 T CB -0.253 68.629 68.868 0.024 0.000 1.183 160 T HN 0.576 nan 8.240 nan 0.000 0.557 161 S N 0.538 116.207 115.700 -0.052 0.000 2.457 161 S HA 0.557 5.027 4.470 -0.000 0.000 0.289 161 S C 1.367 175.893 174.600 -0.123 0.000 1.163 161 S CA 0.571 58.724 58.200 -0.078 0.000 1.078 161 S CB 0.237 63.409 63.200 -0.047 0.000 0.987 161 S HN 1.573 nan 8.310 nan 0.000 0.482 162 G N 2.623 111.322 108.800 -0.167 0.000 2.136 162 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 162 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 162 G C -0.070 174.662 174.900 -0.280 0.000 0.989 162 G CA 0.095 45.076 45.100 -0.198 0.000 0.682 162 G HN 1.063 nan 8.290 nan 0.000 0.522 163 V N 0.615 120.334 119.914 -0.326 0.000 2.472 163 V HA 0.667 4.787 4.120 -0.000 0.000 0.290 163 V C 0.094 175.938 176.094 -0.416 0.000 1.037 163 V CA -0.601 61.512 62.300 -0.311 0.000 0.908 163 V CB 1.555 33.261 31.823 -0.195 0.000 0.985 163 V HN 0.411 nan 8.190 nan 0.000 0.454 164 H N 1.372 120.326 119.070 -0.193 0.000 2.609 164 H HA 0.550 5.106 4.556 -0.000 0.000 0.344 164 H C -0.464 174.618 175.328 -0.411 0.000 1.040 164 H CA -0.441 55.405 56.048 -0.338 0.000 1.216 164 H CB 1.731 31.188 29.762 -0.508 0.000 1.529 164 H HN 0.599 nan 8.280 nan 0.000 0.519 165 T N 4.534 118.951 114.554 -0.229 0.000 3.155 165 T HA 0.224 4.574 4.350 -0.000 0.000 0.384 165 T C -0.145 174.454 174.700 -0.168 0.000 1.351 165 T CA -0.739 61.279 62.100 -0.137 0.000 1.198 165 T CB -0.565 68.317 68.868 0.023 0.000 1.106 165 T HN 0.269 nan 8.240 nan 0.000 0.564 166 F N 2.292 122.322 119.950 0.133 0.000 2.650 166 F HA 0.174 4.701 4.527 -0.000 0.000 0.355 166 F C -1.658 174.204 175.800 0.102 0.000 1.163 166 F CA -1.589 56.471 58.000 0.101 0.000 1.374 166 F CB -0.495 38.553 39.000 0.080 0.000 1.065 166 F HN 0.258 nan 8.300 nan 0.000 0.616 167 P HA 0.162 nan 4.420 nan 0.000 0.267 167 P C -0.808 176.616 177.300 0.207 0.000 1.205 167 P CA -0.129 63.083 63.100 0.187 0.000 0.765 167 P CB 0.556 32.352 31.700 0.160 0.000 0.828 168 A N 3.574 126.514 122.820 0.200 0.000 2.483 168 A HA 0.292 4.612 4.320 -0.000 0.000 0.238 168 A C 0.151 177.872 177.584 0.230 0.000 1.070 168 A CA 0.103 52.283 52.037 0.238 0.000 0.770 168 A CB -0.061 19.109 19.000 0.282 0.000 1.008 168 A HN 0.392 nan 8.150 nan 0.000 0.497 169 V N 2.102 122.132 119.914 0.194 0.000 2.881 169 V HA 0.372 4.492 4.120 -0.000 0.000 0.316 169 V C -0.137 176.017 176.094 0.100 0.000 1.070 169 V CA -0.733 61.647 62.300 0.134 0.000 0.976 169 V CB 1.633 33.495 31.823 0.066 0.000 1.038 169 V HN 0.816 nan 8.190 nan 0.000 0.446 170 L N 3.318 124.547 121.223 0.010 0.000 2.302 170 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 170 L C 0.427 177.196 176.870 -0.170 0.000 1.090 170 L CA 0.446 55.162 54.840 -0.206 0.000 0.866 170 L CB 0.049 41.993 42.059 -0.191 0.000 1.244 170 L HN 0.692 nan 8.230 nan 0.000 0.435 171 Q N 1.790 121.479 119.800 -0.184 0.000 2.369 171 Q HA -0.020 4.320 4.340 -0.000 0.000 0.295 171 Q C 1.173 177.100 176.000 -0.123 0.000 1.075 171 Q CA 0.813 56.541 55.803 -0.125 0.000 0.941 171 Q CB 0.676 29.343 28.738 -0.118 0.000 1.260 171 Q HN 0.864 nan 8.270 nan 0.000 0.417 172 S N -0.437 115.213 115.700 -0.083 0.000 2.595 172 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 172 S C 1.577 176.132 174.600 -0.075 0.000 0.974 172 S CA 0.729 58.886 58.200 -0.071 0.000 0.942 172 S CB -0.107 63.063 63.200 -0.051 0.000 0.766 172 S HN 0.646 nan 8.310 nan 0.000 0.536 173 S N 0.989 116.637 115.700 -0.086 0.000 2.388 173 S HA 0.438 4.908 4.470 -0.000 0.000 0.223 173 S C 1.716 176.256 174.600 -0.100 0.000 1.034 173 S CA 0.712 58.864 58.200 -0.079 0.000 0.963 173 S CB -0.552 62.607 63.200 -0.069 0.000 0.827 173 S HN 1.121 nan 8.310 nan 0.000 0.481 174 G N 0.286 109.005 108.800 -0.136 0.000 2.672 174 G HA2 0.003 3.963 3.960 -0.000 0.000 0.197 174 G HA3 0.003 3.963 3.960 -0.000 0.000 0.197 174 G C -0.161 174.627 174.900 -0.187 0.000 0.995 174 G CA -0.181 44.822 45.100 -0.162 0.000 0.754 174 G HN 0.435 nan 8.290 nan 0.000 0.505 175 L N 0.555 121.676 121.223 -0.171 0.000 2.332 175 L HA 0.719 5.059 4.340 -0.000 0.000 0.269 175 L C 0.395 177.053 176.870 -0.354 0.000 1.016 175 L CA -1.601 53.153 54.840 -0.144 0.000 0.809 175 L CB 0.911 42.931 42.059 -0.065 0.000 1.280 175 L HN 0.063 nan 8.230 nan 0.000 0.447 176 Y N -0.153 119.967 120.300 -0.300 0.000 2.298 176 Y HA 0.459 5.009 4.550 -0.000 0.000 0.329 176 Y C 0.613 176.129 175.900 -0.641 0.000 1.293 176 Y CA 0.135 57.962 58.100 -0.454 0.000 1.388 176 Y CB 1.535 39.691 38.460 -0.507 0.000 1.309 176 Y HN 0.489 nan 8.280 nan 0.000 0.544 177 S N 1.187 116.793 115.700 -0.157 0.000 2.547 177 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 177 S C -1.927 172.746 174.600 0.120 0.000 1.150 177 S CA -0.623 57.548 58.200 -0.049 0.000 0.850 177 S CB 0.746 63.933 63.200 -0.021 0.000 1.118 177 S HN 0.702 nan 8.310 nan 0.000 0.461 178 L N 0.308 121.647 121.223 0.194 0.000 3.041 178 L HA 0.951 5.291 4.340 -0.000 0.000 0.278 178 L C -1.173 175.849 176.870 0.253 0.000 1.051 178 L CA -0.457 54.525 54.840 0.237 0.000 0.957 178 L CB 1.215 43.443 42.059 0.281 0.000 1.538 178 L HN 0.475 nan 8.230 nan 0.000 0.393 179 S N -0.223 115.667 115.700 0.316 0.000 2.546 179 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 179 S C -1.401 173.447 174.600 0.414 0.000 1.121 179 S CA -0.464 57.948 58.200 0.354 0.000 0.887 179 S CB 1.756 65.156 63.200 0.332 0.000 1.094 179 S HN 0.933 nan 8.310 nan 0.000 0.474 180 S N 1.853 117.768 115.700 0.359 0.000 2.594 180 S HA 0.791 5.261 4.470 -0.000 0.000 0.296 180 S C -0.916 173.921 174.600 0.396 0.000 1.124 180 S CA -0.536 57.865 58.200 0.334 0.000 1.011 180 S CB 0.596 64.022 63.200 0.376 0.000 1.016 180 S HN 0.948 nan 8.310 nan 0.000 0.485 181 V N 2.479 122.524 119.914 0.219 0.000 3.078 181 V HA 1.008 5.128 4.120 -0.000 0.000 0.311 181 V C -0.659 175.330 176.094 -0.175 0.000 1.138 181 V CA -0.612 61.722 62.300 0.057 0.000 1.007 181 V CB 1.349 33.264 31.823 0.154 0.000 1.045 181 V HN 0.979 nan 8.190 nan 0.000 0.432 182 V N 1.828 121.505 119.914 -0.396 0.000 3.130 182 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 182 V C -0.263 175.650 176.094 -0.302 0.000 1.158 182 V CA 0.379 62.426 62.300 -0.421 0.000 1.029 182 V CB 2.631 34.005 31.823 -0.748 0.000 1.057 182 V HN 1.642 nan 8.190 nan 0.000 0.436 183 T N 2.388 116.813 114.554 -0.216 0.000 2.912 183 T HA 0.682 5.032 4.350 -0.000 0.000 0.326 183 T C -0.328 174.277 174.700 -0.159 0.000 1.080 183 T CA -0.023 61.981 62.100 -0.160 0.000 1.000 183 T CB 0.548 69.373 68.868 -0.071 0.000 1.008 183 T HN 1.556 nan 8.240 nan 0.000 0.473 184 V N 0.517 120.309 119.914 -0.205 0.000 3.345 184 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 184 V C -2.973 173.076 176.094 -0.075 0.000 1.168 184 V CA -3.195 59.019 62.300 -0.143 0.000 1.024 184 V CB 0.944 32.634 31.823 -0.222 0.000 1.211 184 V HN 0.522 nan 8.190 nan 0.000 0.461 185 P HA 0.364 nan 4.420 nan 0.000 0.275 185 P C 0.420 177.728 177.300 0.013 0.000 1.227 185 P CA 0.091 63.195 63.100 0.007 0.000 0.781 185 P CB 1.201 32.920 31.700 0.031 0.000 0.906 186 S N 1.546 117.250 115.700 0.006 0.000 2.345 186 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 186 S C 1.990 176.608 174.600 0.031 0.000 1.031 186 S CA 1.930 60.137 58.200 0.011 0.000 0.996 186 S CB -0.995 62.208 63.200 0.006 0.000 0.882 186 S HN 0.703 nan 8.310 nan 0.000 0.445 187 S N 2.521 118.238 115.700 0.029 0.000 2.413 187 S HA -0.224 4.246 4.470 -0.000 0.000 0.237 187 S C 1.990 176.620 174.600 0.049 0.000 1.044 187 S CA 1.781 60.000 58.200 0.033 0.000 1.024 187 S CB -1.007 62.209 63.200 0.026 0.000 0.829 187 S HN 0.653 nan 8.310 nan 0.000 0.475 188 S N 2.809 118.553 115.700 0.073 0.000 2.383 188 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 188 S C 1.867 176.551 174.600 0.139 0.000 1.026 188 S CA 0.993 59.257 58.200 0.108 0.000 0.981 188 S CB -1.070 62.236 63.200 0.176 0.000 0.818 188 S HN 0.535 nan 8.310 nan 0.000 0.472 189 L N 1.880 123.195 121.223 0.153 0.000 2.040 189 L HA -0.242 4.098 4.340 -0.000 0.000 0.228 189 L C 3.013 179.951 176.870 0.114 0.000 1.092 189 L CA 1.752 56.688 54.840 0.160 0.000 0.805 189 L CB -1.865 40.248 42.059 0.091 0.000 0.905 189 L HN 0.555 nan 8.230 nan 0.000 0.443 190 G N -0.815 108.029 108.800 0.073 0.000 2.649 190 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.220 190 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.220 190 G C 1.541 176.466 174.900 0.041 0.000 1.189 190 G CA 2.301 47.431 45.100 0.050 0.000 0.777 190 G HN 0.536 nan 8.290 nan 0.000 0.602 191 T N -1.916 112.658 114.554 0.032 0.000 3.115 191 T HA 0.204 4.554 4.350 -0.000 0.000 0.235 191 T C 1.270 175.951 174.700 -0.033 0.000 0.999 191 T CA 0.721 62.823 62.100 0.004 0.000 1.276 191 T CB -0.474 68.393 68.868 -0.001 0.000 0.967 191 T HN 0.307 nan 8.240 nan 0.000 0.420 192 Q N 2.685 122.448 119.800 -0.061 0.000 2.375 192 Q HA 0.082 4.422 4.340 -0.000 0.000 0.344 192 Q C -0.936 174.847 176.000 -0.362 0.000 1.169 192 Q CA 0.879 56.545 55.803 -0.228 0.000 1.035 192 Q CB -0.013 28.568 28.738 -0.261 0.000 1.222 192 Q HN 0.657 nan 8.270 nan 0.000 0.412 193 T N 3.853 118.119 114.554 -0.480 0.000 2.829 193 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 193 T C -1.234 173.161 174.700 -0.509 0.000 0.999 193 T CA -0.455 61.442 62.100 -0.339 0.000 0.983 193 T CB 0.525 69.316 68.868 -0.128 0.000 0.968 193 T HN 0.425 nan 8.240 nan 0.000 0.446 194 Y N 1.375 121.749 120.300 0.123 0.000 2.391 194 Y HA 0.716 5.266 4.550 -0.000 0.000 0.341 194 Y C -0.236 175.820 175.900 0.260 0.000 0.965 194 Y CA -1.332 56.898 58.100 0.218 0.000 1.067 194 Y CB 1.476 40.068 38.460 0.218 0.000 1.199 194 Y HN 0.508 nan 8.280 nan 0.000 0.450 195 I N 3.384 124.197 120.570 0.405 0.000 2.571 195 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 195 I C -0.791 175.236 176.117 -0.150 0.000 1.115 195 I CA -0.792 60.595 61.300 0.145 0.000 1.045 195 I CB 1.557 39.585 38.000 0.048 0.000 1.238 195 I HN 0.736 nan 8.210 nan 0.000 0.424 196 c N 2.472 120.688 118.600 -0.639 0.000 2.401 196 c HA 0.599 5.169 4.570 -0.000 0.000 0.365 196 c C 0.015 173.760 174.090 -0.575 0.000 1.250 196 c CA -0.713 54.867 56.329 -1.248 0.000 2.131 196 c CB 0.022 41.454 42.510 -1.797 0.000 2.445 196 c HN 0.799 nan 8.230 nan 0.000 0.550 197 N N 1.736 120.141 118.700 -0.492 0.000 2.707 197 N HA 0.446 5.186 4.740 -0.000 0.000 0.235 197 N C -0.596 174.774 175.510 -0.233 0.000 1.028 197 N CA -0.359 52.530 53.050 -0.269 0.000 0.906 197 N CB 1.283 39.662 38.487 -0.180 0.000 1.131 197 N HN 0.654 nan 8.380 nan 0.000 0.509 198 V N 1.740 121.532 119.914 -0.203 0.000 2.637 198 V HA 0.172 4.292 4.120 -0.000 0.000 0.296 198 V C 0.294 176.321 176.094 -0.112 0.000 1.046 198 V CA -0.236 61.975 62.300 -0.149 0.000 1.066 198 V CB 0.708 32.456 31.823 -0.125 0.000 0.968 198 V HN 0.667 nan 8.190 nan 0.000 0.483 199 N N 2.754 121.395 118.700 -0.100 0.000 2.576 199 N HA 0.196 4.936 4.740 -0.000 0.000 0.269 199 N C -1.188 174.277 175.510 -0.075 0.000 1.058 199 N CA -0.386 52.614 53.050 -0.082 0.000 0.860 199 N CB 0.875 39.310 38.487 -0.086 0.000 1.249 199 N HN 0.895 nan 8.380 nan 0.000 0.525 200 H N 2.925 121.888 119.070 -0.178 0.000 2.504 200 H HA 0.250 4.806 4.556 -0.000 0.000 0.322 200 H C 0.179 175.424 175.328 -0.138 0.000 1.055 200 H CA -0.136 55.783 56.048 -0.215 0.000 1.231 200 H CB 1.338 30.949 29.762 -0.252 0.000 1.417 200 H HN 0.433 nan 8.280 nan 0.000 0.472 201 K N 3.761 123.909 120.400 -0.421 0.000 2.202 201 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 201 K C -1.298 175.078 176.600 -0.372 0.000 1.051 201 K CA -0.150 55.957 56.287 -0.300 0.000 0.977 201 K CB -0.356 32.018 32.500 -0.209 0.000 0.792 201 K HN 0.465 nan 8.250 nan 0.000 0.469 202 P HA -0.089 nan 4.420 nan 0.000 0.247 202 P C -0.058 177.126 177.300 -0.194 0.000 1.215 202 P CA 1.156 64.011 63.100 -0.409 0.000 0.752 202 P CB -0.060 31.364 31.700 -0.461 0.000 0.927 203 S N -4.214 111.405 115.700 -0.135 0.000 2.933 203 S HA 0.087 4.557 4.470 -0.000 0.000 0.236 203 S C 0.099 174.731 174.600 0.053 0.000 0.836 203 S CA -0.509 57.738 58.200 0.078 0.000 1.298 203 S CB -1.056 62.318 63.200 0.291 0.000 1.243 203 S HN -0.067 nan 8.310 nan 0.000 0.607 204 N N 1.926 120.617 118.700 -0.014 0.000 2.641 204 N HA -0.111 4.629 4.740 -0.000 0.000 0.267 204 N C -1.224 174.294 175.510 0.013 0.000 1.087 204 N CA 1.624 54.667 53.050 -0.012 0.000 0.731 204 N CB -1.165 37.319 38.487 -0.005 0.000 0.886 204 N HN 0.759 nan 8.380 nan 0.000 0.547 205 T N 0.772 115.338 114.554 0.019 0.000 2.963 205 T HA 0.276 4.626 4.350 -0.000 0.000 0.328 205 T C 0.396 175.088 174.700 -0.013 0.000 1.048 205 T CA -0.641 61.473 62.100 0.022 0.000 1.033 205 T CB 1.668 70.576 68.868 0.066 0.000 1.010 205 T HN 0.114 nan 8.240 nan 0.000 0.469 206 K N 3.082 123.465 120.400 -0.027 0.000 2.360 206 K HA 0.509 4.829 4.320 -0.000 0.000 0.235 206 K C -0.651 175.919 176.600 -0.051 0.000 1.077 206 K CA -0.353 55.908 56.287 -0.043 0.000 1.035 206 K CB 0.439 32.915 32.500 -0.040 0.000 1.623 206 K HN 0.399 nan 8.250 nan 0.000 0.462 207 V N 2.114 121.990 119.914 -0.064 0.000 2.539 207 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 207 V C -0.419 175.617 176.094 -0.097 0.000 1.045 207 V CA -0.648 61.606 62.300 -0.076 0.000 0.945 207 V CB 1.723 33.495 31.823 -0.086 0.000 0.993 207 V HN 0.542 nan 8.190 nan 0.000 0.464 208 D N 2.603 122.948 120.400 -0.092 0.000 2.736 208 D HA 0.515 5.155 4.640 -0.000 0.000 0.243 208 D C -0.721 175.528 176.300 -0.085 0.000 1.304 208 D CA -0.507 53.430 54.000 -0.105 0.000 0.934 208 D CB 1.967 42.718 40.800 -0.082 0.000 1.382 208 D HN 0.423 nan 8.370 nan 0.000 0.571 209 K N 1.017 121.357 120.400 -0.100 0.000 2.316 209 K HA 0.448 4.768 4.320 -0.000 0.000 0.251 209 K C -0.676 175.919 176.600 -0.010 0.000 0.934 209 K CA -0.850 55.407 56.287 -0.050 0.000 0.802 209 K CB 1.863 34.334 32.500 -0.048 0.000 1.171 209 K HN 0.121 nan 8.250 nan 0.000 0.426 210 K N 2.244 122.668 120.400 0.039 0.000 2.249 210 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 210 K C -1.065 175.623 176.600 0.146 0.000 1.033 210 K CA -0.501 55.844 56.287 0.096 0.000 0.946 210 K CB 0.821 33.367 32.500 0.078 0.000 1.005 210 K HN 0.291 nan 8.250 nan 0.000 0.469 211 V N 4.876 124.928 119.914 0.229 0.000 2.239 211 V HA 0.173 4.293 4.120 -0.000 0.000 0.267 211 V C -0.462 175.759 176.094 0.213 0.000 1.056 211 V CA -0.627 61.818 62.300 0.241 0.000 0.830 211 V CB 0.421 32.451 31.823 0.345 0.000 1.090 211 V HN 0.854 nan 8.190 nan 0.000 0.459 212 E N 4.306 124.599 120.200 0.156 0.000 2.319 212 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 212 E C -2.166 174.497 176.600 0.104 0.000 1.050 212 E CA -1.557 54.921 56.400 0.131 0.000 0.878 212 E CB 0.936 30.695 29.700 0.099 0.000 1.066 212 E HN 0.419 nan 8.360 nan 0.000 0.406 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.139 63.100 0.065 0.000 0.800 213 P CB 0.000 31.737 31.700 0.061 0.000 0.726