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 1rzg_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRASQSIS NWLAWYQQKP GRAPKLLMYK DATA SEQUENCE ASSLKSGVPS RFSGSGSGTE FTLTISSLQS DDFATYYcQQ HDSSPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 2 I N 1.199 121.751 120.570 -0.030 0.000 2.312 2 I HA 0.145 4.413 4.170 0.163 0.000 0.291 2 I C 0.480 176.594 176.117 -0.005 0.000 1.031 2 I CA -0.275 61.016 61.300 -0.016 0.000 1.293 2 I CB 0.986 38.971 38.000 -0.025 0.000 1.403 2 I HN 0.073 nan 8.210 nan 0.000 0.484 3 Q N 7.229 127.036 119.800 0.011 0.000 2.296 3 Q HA 0.350 4.788 4.340 0.163 0.000 0.257 3 Q C -1.073 174.946 176.000 0.030 0.000 0.942 3 Q CA -0.764 55.053 55.803 0.024 0.000 0.939 3 Q CB 0.977 29.733 28.738 0.030 0.000 1.198 3 Q HN 0.480 nan 8.270 nan 0.000 0.429 4 M N 3.016 122.637 119.600 0.035 0.000 2.180 4 M HA 0.321 4.899 4.480 0.163 0.000 0.350 4 M C -0.694 175.645 176.300 0.065 0.000 1.125 4 M CA -0.323 54.998 55.300 0.035 0.000 1.031 4 M CB 1.261 33.865 32.600 0.007 0.000 1.623 4 M HN 0.433 nan 8.290 nan 0.000 0.451 5 T N 3.538 118.136 114.554 0.073 0.000 2.786 5 T HA 0.486 4.934 4.350 0.163 0.000 0.283 5 T C -0.103 174.662 174.700 0.108 0.000 0.992 5 T CA -0.592 61.560 62.100 0.088 0.000 0.954 5 T CB 1.553 70.468 68.868 0.079 0.000 0.934 5 T HN 0.499 nan 8.240 nan 0.000 0.440 6 Q N 1.821 121.695 119.800 0.123 0.000 2.266 6 Q HA 0.719 5.157 4.340 0.163 0.000 0.261 6 Q C -0.612 175.472 176.000 0.139 0.000 0.985 6 Q CA -0.741 55.155 55.803 0.156 0.000 0.873 6 Q CB 1.689 30.535 28.738 0.180 0.000 1.306 6 Q HN 0.846 nan 8.270 nan 0.000 0.447 7 S N 1.175 116.965 115.700 0.150 0.000 2.537 7 S HA 0.640 5.208 4.470 0.163 0.000 0.271 7 S C -2.923 171.744 174.600 0.111 0.000 1.148 7 S CA -1.295 56.973 58.200 0.113 0.000 0.868 7 S CB 2.026 65.281 63.200 0.091 0.000 1.115 7 S HN 0.360 nan 8.310 nan 0.000 0.461 8 P HA 0.320 nan 4.420 nan 0.000 0.278 8 P C 0.701 178.050 177.300 0.081 0.000 1.266 8 P CA -0.470 62.674 63.100 0.073 0.000 0.807 8 P CB 1.439 33.174 31.700 0.058 0.000 1.094 9 S N -0.322 115.419 115.700 0.069 0.000 2.383 9 S HA -0.007 4.561 4.470 0.163 0.000 0.227 9 S C 0.569 175.209 174.600 0.066 0.000 1.026 9 S CA 1.171 59.411 58.200 0.067 0.000 0.981 9 S CB -0.370 62.862 63.200 0.053 0.000 0.818 9 S HN 0.643 nan 8.310 nan 0.000 0.472 10 T N 1.140 115.732 114.554 0.064 0.000 2.916 10 T HA 0.576 5.024 4.350 0.163 0.000 0.298 10 T C -1.475 173.277 174.700 0.086 0.000 1.031 10 T CA -0.474 61.672 62.100 0.076 0.000 0.993 10 T CB 1.819 70.720 68.868 0.055 0.000 1.045 10 T HN 0.247 nan 8.240 nan 0.000 0.454 11 L N 2.208 123.498 121.223 0.111 0.000 2.385 11 L HA 0.682 5.120 4.340 0.163 0.000 0.273 11 L C -0.718 176.246 176.870 0.158 0.000 0.990 11 L CA -0.420 54.485 54.840 0.107 0.000 0.821 11 L CB 1.691 43.795 42.059 0.075 0.000 1.279 11 L HN 0.603 nan 8.230 nan 0.000 0.412 12 S N 3.672 119.467 115.700 0.158 0.000 2.456 12 S HA 0.899 5.467 4.470 0.163 0.000 0.316 12 S C -0.328 174.378 174.600 0.177 0.000 1.089 12 S CA -0.418 57.907 58.200 0.208 0.000 1.101 12 S CB 1.665 65.008 63.200 0.238 0.000 0.995 12 S HN 0.775 nan 8.310 nan 0.000 0.468 13 A N 2.602 125.562 122.820 0.234 0.000 2.533 13 A HA 0.932 5.350 4.320 0.163 0.000 0.293 13 A C -0.832 176.910 177.584 0.262 0.000 1.228 13 A CA -0.794 51.359 52.037 0.194 0.000 0.689 13 A CB 1.214 20.290 19.000 0.126 0.000 1.303 13 A HN 0.618 nan 8.150 nan 0.000 0.444 14 S N -0.876 114.939 115.700 0.192 0.000 2.599 14 S HA 0.589 5.157 4.470 0.163 0.000 0.294 14 S C -0.343 174.375 174.600 0.197 0.000 1.094 14 S CA -0.599 57.721 58.200 0.200 0.000 0.931 14 S CB 1.628 64.877 63.200 0.082 0.000 1.093 14 S HN 0.849 nan 8.310 nan 0.000 0.488 15 V N 2.060 122.112 119.914 0.230 0.000 2.814 15 V HA 0.291 4.509 4.120 0.163 0.000 0.307 15 V C 1.603 177.723 176.094 0.044 0.000 1.089 15 V CA 1.946 64.328 62.300 0.136 0.000 1.212 15 V CB -0.018 31.885 31.823 0.133 0.000 0.912 15 V HN 1.369 nan 8.190 nan 0.000 0.497 16 G N 3.347 112.142 108.800 -0.007 0.000 2.268 16 G HA2 -0.206 3.852 3.960 0.163 0.000 0.240 16 G HA3 -0.206 3.852 3.960 0.163 0.000 0.240 16 G C 0.023 174.897 174.900 -0.043 0.000 1.010 16 G CA 0.159 45.243 45.100 -0.025 0.000 0.618 16 G HN 0.688 nan 8.290 nan 0.000 0.516 17 D N 0.309 120.686 120.400 -0.039 0.000 2.357 17 D HA 0.447 5.185 4.640 0.163 0.000 0.242 17 D C 0.796 177.038 176.300 -0.097 0.000 1.153 17 D CA -0.053 53.917 54.000 -0.050 0.000 0.918 17 D CB 0.650 41.435 40.800 -0.025 0.000 1.181 17 D HN 0.462 nan 8.370 nan 0.000 0.435 18 R N 1.096 121.540 120.500 -0.092 0.000 2.255 18 R HA 0.461 4.899 4.340 0.163 0.000 0.326 18 R C -0.956 175.270 176.300 -0.124 0.000 0.986 18 R CA -0.638 55.388 56.100 -0.123 0.000 0.847 18 R CB 0.598 30.839 30.300 -0.099 0.000 1.111 18 R HN 0.300 nan 8.270 nan 0.000 0.452 19 V N 0.473 120.283 119.914 -0.173 0.000 2.914 19 V HA 0.726 4.944 4.120 0.163 0.000 0.314 19 V C -0.763 175.215 176.094 -0.194 0.000 1.084 19 V CA -0.560 61.643 62.300 -0.162 0.000 0.963 19 V CB 2.204 33.923 31.823 -0.174 0.000 1.025 19 V HN 0.734 nan 8.190 nan 0.000 0.432 20 T N 4.476 118.940 114.554 -0.150 0.000 2.886 20 T HA 0.729 5.177 4.350 0.163 0.000 0.292 20 T C -0.607 174.023 174.700 -0.117 0.000 1.012 20 T CA -0.195 61.813 62.100 -0.152 0.000 0.982 20 T CB 1.427 70.237 68.868 -0.097 0.000 1.018 20 T HN 0.719 nan 8.240 nan 0.000 0.451 21 I N 2.634 123.114 120.570 -0.149 0.000 2.569 21 I HA 0.554 4.822 4.170 0.163 0.000 0.296 21 I C 0.496 176.679 176.117 0.110 0.000 1.028 21 I CA -0.843 60.437 61.300 -0.034 0.000 1.082 21 I CB 2.385 40.339 38.000 -0.076 0.000 1.264 21 I HN 0.706 nan 8.210 nan 0.000 0.429 22 T N 1.284 115.971 114.554 0.222 0.000 2.932 22 T HA 0.649 5.097 4.350 0.163 0.000 0.289 22 T C -0.850 174.081 174.700 0.385 0.000 1.039 22 T CA -0.778 61.502 62.100 0.301 0.000 1.024 22 T CB 1.905 70.878 68.868 0.175 0.000 1.090 22 T HN 0.734 nan 8.240 nan 0.000 0.496 23 c N 2.180 121.005 118.600 0.374 0.000 2.642 23 c HA 0.735 5.403 4.570 0.163 0.000 0.344 23 c C -0.952 173.292 174.090 0.256 0.000 1.110 23 c CA -0.553 55.920 56.329 0.240 0.000 1.298 23 c CB 0.526 43.061 42.510 0.042 0.000 1.827 23 c HN 1.088 nan 8.230 nan 0.000 0.467 24 R N 3.593 124.199 120.500 0.177 0.000 2.670 24 R HA 0.782 5.220 4.340 0.163 0.000 0.289 24 R C -0.501 175.880 176.300 0.136 0.000 0.965 24 R CA -0.356 55.849 56.100 0.175 0.000 0.899 24 R CB 2.062 32.431 30.300 0.115 0.000 1.173 24 R HN 0.852 nan 8.270 nan 0.000 0.456 25 A N 0.808 123.724 122.820 0.161 0.000 2.312 25 A HA 0.289 4.707 4.320 0.163 0.000 0.326 25 A C 0.993 178.622 177.584 0.074 0.000 1.172 25 A CA -0.618 51.480 52.037 0.103 0.000 0.821 25 A CB 1.140 20.217 19.000 0.128 0.000 1.166 25 A HN 0.879 nan 8.150 nan 0.000 0.493 26 S N 0.870 116.599 115.700 0.048 0.000 2.447 26 S HA -0.047 4.521 4.470 0.163 0.000 0.233 26 S C 0.639 175.258 174.600 0.031 0.000 1.006 26 S CA 1.166 59.388 58.200 0.036 0.000 0.957 26 S CB -0.455 62.761 63.200 0.026 0.000 0.773 26 S HN 0.977 nan 8.310 nan 0.000 0.507 27 Q N -0.127 119.694 119.800 0.036 0.000 2.511 27 Q HA 0.578 5.016 4.340 0.163 0.000 0.289 27 Q C -1.026 175.000 176.000 0.044 0.000 1.021 27 Q CA -0.874 54.946 55.803 0.030 0.000 0.785 27 Q CB 1.202 29.951 28.738 0.019 0.000 1.472 27 Q HN 0.009 nan 8.270 nan 0.000 0.411 28 S N 0.712 116.431 115.700 0.032 0.000 2.552 28 S HA 0.196 4.764 4.470 0.163 0.000 0.289 28 S C 0.634 175.259 174.600 0.042 0.000 1.304 28 S CA -0.154 58.067 58.200 0.035 0.000 1.063 28 S CB -0.201 62.999 63.200 0.001 0.000 0.848 28 S HN 0.594 nan 8.310 nan 0.000 0.499 29 I N 1.276 121.884 120.570 0.063 0.000 3.813 29 I HA 0.362 4.630 4.170 0.163 0.000 0.323 29 I C 0.432 176.463 176.117 -0.144 0.000 1.536 29 I CA -0.679 60.639 61.300 0.031 0.000 1.083 29 I CB -0.452 37.565 38.000 0.028 0.000 1.265 29 I HN 0.624 nan 8.210 nan 0.000 0.507 30 S N 2.597 118.185 115.700 -0.185 0.000 4.059 30 S HA -0.341 4.227 4.470 0.163 0.000 0.624 30 S C 0.664 175.068 174.600 -0.327 0.000 2.019 30 S CA 1.856 59.801 58.200 -0.425 0.000 4.197 30 S CB -1.198 61.437 63.200 -0.943 0.000 0.215 30 S HN 0.821 nan 8.310 nan 0.000 0.609 31 N N 0.756 119.011 118.700 -0.741 0.000 2.214 31 N HA 0.227 5.065 4.740 0.163 0.000 0.214 31 N C -0.472 174.985 175.510 -0.089 0.000 1.132 31 N CA -0.049 52.843 53.050 -0.264 0.000 0.856 31 N CB 0.166 38.481 38.487 -0.286 0.000 1.020 31 N HN 0.559 nan 8.380 nan 0.000 0.509 32 W N 1.947 123.147 121.300 -0.168 0.000 1.303 32 W HA 0.282 5.037 4.660 0.158 0.000 0.478 32 W C -0.337 175.678 176.519 -0.841 0.000 0.604 32 W CA -0.914 56.018 57.345 -0.689 0.000 2.319 32 W CB -0.120 28.956 29.460 -0.641 0.000 1.443 32 W HN 0.033 nan 8.180 nan 0.000 0.249 33 L N 1.784 122.872 121.223 -0.225 0.000 2.386 33 L HA 0.837 5.275 4.340 0.163 0.000 0.271 33 L C -0.334 176.551 176.870 0.026 0.000 0.993 33 L CA -0.730 53.924 54.840 -0.310 0.000 0.819 33 L CB 1.438 42.940 42.059 -0.928 0.000 1.294 33 L HN 0.034 nan 8.230 nan 0.000 0.414 34 A N 3.238 126.032 122.820 -0.043 0.000 2.384 34 A HA 0.841 5.259 4.320 0.163 0.000 0.312 34 A C -2.008 175.376 177.584 -0.334 0.000 1.113 34 A CA -0.470 51.509 52.037 -0.096 0.000 0.779 34 A CB 0.848 19.756 19.000 -0.154 0.000 1.307 34 A HN 0.717 nan 8.150 nan 0.000 0.436 35 W N -0.238 120.921 121.300 -0.235 0.000 2.736 35 W HA 0.675 5.438 4.660 0.172 0.000 0.335 35 W C -1.264 175.077 176.519 -0.298 0.000 1.059 35 W CA 0.065 57.356 57.345 -0.091 0.000 1.226 35 W CB 1.666 31.159 29.460 0.055 0.000 1.416 35 W HN 0.619 nan 8.180 nan 0.000 0.505 36 Y N 0.911 121.501 120.300 0.484 0.000 2.536 36 Y HA 0.417 5.063 4.550 0.160 0.000 0.347 36 Y C -0.095 175.967 175.900 0.269 0.000 1.000 36 Y CA -1.382 56.909 58.100 0.317 0.000 1.051 36 Y CB 2.162 40.789 38.460 0.278 0.000 1.259 36 Y HN 0.297 nan 8.280 nan 0.000 0.468 37 Q N 2.217 122.146 119.800 0.215 0.000 2.342 37 Q HA 0.489 4.927 4.340 0.163 0.000 0.267 37 Q C -1.618 174.368 176.000 -0.024 0.000 1.038 37 Q CA -0.887 54.823 55.803 -0.155 0.000 0.832 37 Q CB 2.279 30.869 28.738 -0.247 0.000 1.323 37 Q HN 0.817 nan 8.270 nan 0.000 0.448 38 Q N 2.912 122.660 119.800 -0.087 0.000 2.268 38 Q HA 0.382 4.820 4.340 0.163 0.000 0.266 38 Q C -1.735 174.262 176.000 -0.004 0.000 1.006 38 Q CA -0.545 55.274 55.803 0.026 0.000 0.824 38 Q CB 1.820 30.659 28.738 0.168 0.000 1.306 38 Q HN 0.537 nan 8.270 nan 0.000 0.424 39 K N 3.484 123.891 120.400 0.013 0.000 2.156 39 K HA 0.521 4.939 4.320 0.163 0.000 0.250 39 K C -2.550 174.074 176.600 0.041 0.000 0.955 39 K CA -2.099 54.205 56.287 0.030 0.000 0.855 39 K CB 1.350 33.870 32.500 0.033 0.000 1.101 39 K HN 0.427 nan 8.250 nan 0.000 0.434 40 P HA -0.126 nan 4.420 nan 0.000 0.259 40 P C 0.464 177.784 177.300 0.033 0.000 1.163 40 P CA 1.197 64.325 63.100 0.048 0.000 0.760 40 P CB 0.238 31.970 31.700 0.054 0.000 0.762 41 G N 2.293 111.109 108.800 0.027 0.000 2.175 41 G HA2 -0.300 3.758 3.960 0.163 0.000 0.265 41 G HA3 -0.300 3.758 3.960 0.163 0.000 0.265 41 G C 0.188 175.093 174.900 0.008 0.000 0.979 41 G CA 0.026 45.135 45.100 0.015 0.000 0.663 41 G HN 0.585 nan 8.290 nan 0.000 0.533 42 R N -0.239 120.267 120.500 0.011 0.000 2.873 42 R HA 0.768 5.206 4.340 0.163 0.000 0.264 42 R C 0.385 176.682 176.300 -0.005 0.000 1.026 42 R CA -0.346 55.757 56.100 0.004 0.000 1.002 42 R CB 1.373 31.680 30.300 0.012 0.000 1.174 42 R HN 0.447 nan 8.270 nan 0.000 0.488 43 A N 2.233 125.045 122.820 -0.013 0.000 2.351 43 A HA 0.413 4.831 4.320 0.163 0.000 0.257 43 A C -2.085 175.492 177.584 -0.012 0.000 1.087 43 A CA -1.200 50.820 52.037 -0.029 0.000 0.798 43 A CB -0.264 18.717 19.000 -0.032 0.000 1.033 43 A HN 0.397 nan 8.150 nan 0.000 0.488 44 P HA 0.229 nan 4.420 nan 0.000 0.270 44 P C -0.606 176.746 177.300 0.087 0.000 1.223 44 P CA -0.013 63.104 63.100 0.027 0.000 0.785 44 P CB 0.429 32.079 31.700 -0.084 0.000 0.923 45 K N 1.936 122.435 120.400 0.165 0.000 2.397 45 K HA 0.422 4.840 4.320 0.163 0.000 0.253 45 K C -1.159 175.589 176.600 0.247 0.000 0.932 45 K CA -0.968 55.410 56.287 0.151 0.000 0.795 45 K CB 0.965 33.499 32.500 0.056 0.000 1.159 45 K HN 0.237 nan 8.250 nan 0.000 0.424 46 L N 5.660 127.013 121.223 0.217 0.000 2.410 46 L HA 0.189 4.627 4.340 0.163 0.000 0.273 46 L C -0.197 176.669 176.870 -0.007 0.000 1.152 46 L CA 0.536 55.420 54.840 0.074 0.000 0.855 46 L CB 0.534 42.627 42.059 0.057 0.000 1.129 46 L HN 0.889 nan 8.230 nan 0.000 0.463 47 L N 4.043 125.233 121.223 -0.054 0.000 2.547 47 L HA 0.399 4.837 4.340 0.163 0.000 0.218 47 L C 0.176 177.044 176.870 -0.005 0.000 1.048 47 L CA -0.006 54.784 54.840 -0.083 0.000 0.859 47 L CB 0.163 42.130 42.059 -0.154 0.000 1.128 47 L HN 0.625 nan 8.230 nan 0.000 0.483 48 M N -0.265 119.374 119.600 0.064 0.000 2.470 48 M HA 0.444 5.022 4.480 0.163 0.000 0.285 48 M C -1.799 174.593 176.300 0.153 0.000 1.213 48 M CA -0.584 54.777 55.300 0.102 0.000 0.901 48 M CB 2.127 34.848 32.600 0.201 0.000 1.718 48 M HN 0.085 nan 8.290 nan 0.000 0.469 49 Y N 0.096 120.436 120.300 0.068 0.000 2.644 49 Y HA 0.670 5.316 4.550 0.160 0.000 0.338 49 Y C -0.359 175.667 175.900 0.210 0.000 1.119 49 Y CA -1.526 56.609 58.100 0.059 0.000 1.060 49 Y CB 1.230 39.633 38.460 -0.095 0.000 1.294 49 Y HN 0.798 nan 8.280 nan 0.000 0.472 50 K N 1.139 121.868 120.400 0.549 0.000 3.016 50 K HA -0.220 4.198 4.320 0.163 0.000 0.262 50 K C 0.782 177.550 176.600 0.280 0.000 1.043 50 K CA 0.805 57.412 56.287 0.533 0.000 0.761 50 K CB -1.664 31.116 32.500 0.467 0.000 1.230 50 K HN 1.578 nan 8.250 nan 0.000 0.485 51 A N -1.598 121.379 122.820 0.262 0.000 2.079 51 A HA -0.368 4.050 4.320 0.163 0.000 0.230 51 A C 1.296 179.023 177.584 0.239 0.000 0.537 51 A CA 2.518 54.727 52.037 0.285 0.000 1.134 51 A CB -1.957 17.253 19.000 0.350 0.000 1.423 51 A HN 1.111 nan 8.150 nan 0.000 0.706 52 S N -1.471 114.292 115.700 0.104 0.000 2.847 52 S HA 0.552 5.120 4.470 0.163 0.000 0.254 52 S C 0.147 174.698 174.600 -0.080 0.000 1.039 52 S CA 0.861 59.083 58.200 0.036 0.000 1.113 52 S CB 0.303 63.528 63.200 0.042 0.000 1.092 52 S HN 1.045 nan 8.310 nan 0.000 0.620 53 S N 2.898 118.448 115.700 -0.250 0.000 2.416 53 S HA 0.447 5.015 4.470 0.163 0.000 0.287 53 S C -0.334 173.992 174.600 -0.457 0.000 1.139 53 S CA -0.500 57.416 58.200 -0.474 0.000 1.058 53 S CB 0.541 63.143 63.200 -0.997 0.000 0.967 53 S HN 0.525 nan 8.310 nan 0.000 0.495 54 L N 4.336 125.450 121.223 -0.181 0.000 2.410 54 L HA 0.322 4.760 4.340 0.163 0.000 0.273 54 L C 0.212 177.094 176.870 0.020 0.000 1.152 54 L CA -0.155 54.649 54.840 -0.059 0.000 0.855 54 L CB 0.317 42.375 42.059 -0.003 0.000 1.129 54 L HN 0.397 nan 8.230 nan 0.000 0.463 55 K N 3.392 123.844 120.400 0.087 0.000 2.412 55 K HA 0.158 4.576 4.320 0.163 0.000 0.281 55 K C -0.149 176.503 176.600 0.087 0.000 1.027 55 K CA 0.386 56.773 56.287 0.166 0.000 0.989 55 K CB 0.411 32.984 32.500 0.121 0.000 0.935 55 K HN 0.713 nan 8.250 nan 0.000 0.475 56 S N 3.062 118.818 115.700 0.094 0.000 2.563 56 S HA 0.277 4.845 4.470 0.163 0.000 0.294 56 S C 1.178 175.800 174.600 0.036 0.000 1.279 56 S CA 0.930 59.165 58.200 0.057 0.000 1.069 56 S CB 0.014 63.244 63.200 0.051 0.000 0.828 56 S HN 0.888 nan 8.310 nan 0.000 0.497 57 G N 1.946 110.763 108.800 0.030 0.000 2.232 57 G HA2 -0.237 3.821 3.960 0.163 0.000 0.226 57 G HA3 -0.237 3.821 3.960 0.163 0.000 0.226 57 G C 0.080 174.990 174.900 0.017 0.000 0.996 57 G CA -0.137 44.976 45.100 0.022 0.000 0.626 57 G HN 0.745 nan 8.290 nan 0.000 0.509 58 V N 2.953 122.871 119.914 0.007 0.000 2.530 58 V HA 0.446 4.663 4.120 0.163 0.000 0.282 58 V C -1.317 174.810 176.094 0.056 0.000 1.048 58 V CA -1.240 61.048 62.300 -0.020 0.000 0.997 58 V CB 1.156 32.920 31.823 -0.098 0.000 0.987 58 V HN 0.169 nan 8.190 nan 0.000 0.477 59 P HA 0.064 nan 4.420 nan 0.000 0.265 59 P C 0.821 178.240 177.300 0.198 0.000 1.187 59 P CA 0.266 63.474 63.100 0.181 0.000 0.766 59 P CB 0.460 32.312 31.700 0.253 0.000 0.820 60 S N 2.671 118.435 115.700 0.106 0.000 2.419 60 S HA -0.213 4.355 4.470 0.163 0.000 0.235 60 S C 1.570 176.198 174.600 0.047 0.000 1.019 60 S CA 1.251 59.492 58.200 0.068 0.000 0.982 60 S CB -0.587 62.631 63.200 0.031 0.000 0.789 60 S HN 0.600 nan 8.310 nan 0.000 0.490 61 R N 0.439 120.950 120.500 0.019 0.000 2.293 61 R HA 0.005 4.443 4.340 0.163 0.000 0.219 61 R C -0.296 175.874 176.300 -0.218 0.000 1.091 61 R CA 0.696 56.725 56.100 -0.117 0.000 1.004 61 R CB -0.606 29.579 30.300 -0.192 0.000 0.865 61 R HN 0.276 nan 8.270 nan 0.000 0.469 62 F N 1.989 121.893 119.950 -0.076 0.000 2.411 62 F HA 0.272 4.895 4.527 0.160 0.000 0.350 62 F C 0.330 176.068 175.800 -0.104 0.000 1.114 62 F CA -0.242 57.694 58.000 -0.106 0.000 1.135 62 F CB 1.648 40.605 39.000 -0.072 0.000 1.120 62 F HN 0.064 nan 8.300 nan 0.000 0.495 63 S N 1.707 117.416 115.700 0.015 0.000 2.536 63 S HA 0.876 5.444 4.470 0.163 0.000 0.271 63 S C -0.692 173.869 174.600 -0.066 0.000 1.134 63 S CA -0.890 57.300 58.200 -0.018 0.000 0.897 63 S CB 1.618 64.793 63.200 -0.040 0.000 1.094 63 S HN 0.885 nan 8.310 nan 0.000 0.473 64 G N 0.110 108.896 108.800 -0.023 0.000 2.453 64 G HA2 0.721 4.779 3.960 0.163 0.000 0.323 64 G HA3 0.721 4.779 3.960 0.163 0.000 0.323 64 G C -1.008 173.937 174.900 0.076 0.000 1.198 64 G CA -0.741 44.366 45.100 0.012 0.000 0.959 64 G HN 1.108 nan 8.290 nan 0.000 0.482 65 S N -0.585 115.196 115.700 0.135 0.000 2.556 65 S HA 0.919 5.487 4.470 0.163 0.000 0.271 65 S C -0.201 174.498 174.600 0.165 0.000 1.135 65 S CA 0.577 58.843 58.200 0.109 0.000 0.858 65 S CB 1.553 64.772 63.200 0.031 0.000 1.114 65 S HN 2.531 nan 8.310 nan 0.000 0.468 66 G N 1.153 109.975 108.800 0.036 0.000 2.357 66 G HA2 0.449 4.507 3.960 0.163 0.000 0.643 66 G HA3 0.449 4.507 3.960 0.163 0.000 0.643 66 G C -0.807 173.906 174.900 -0.312 0.000 1.358 66 G CA 0.064 45.025 45.100 -0.232 0.000 0.986 66 G HN 2.154 nan 8.290 nan 0.000 0.620 67 S N -0.960 114.285 115.700 -0.758 0.000 2.586 67 S HA 0.917 5.485 4.470 0.163 0.000 0.277 67 S C 0.846 175.156 174.600 -0.483 0.000 1.131 67 S CA 0.751 58.705 58.200 -0.411 0.000 0.848 67 S CB 1.261 64.344 63.200 -0.196 0.000 1.091 67 S HN 3.146 nan 8.310 nan 0.000 0.453 68 G N 1.904 110.605 108.800 -0.165 0.000 3.127 68 G HA2 -0.272 3.786 3.960 0.163 0.000 0.280 68 G HA3 -0.272 3.786 3.960 0.163 0.000 0.280 68 G C 0.809 175.724 174.900 0.024 0.000 1.491 68 G CA 1.196 46.238 45.100 -0.098 0.000 1.029 68 G HN 2.315 nan 8.290 nan 0.000 0.582 69 T N -1.908 112.592 114.554 -0.089 0.000 3.016 69 T HA 0.508 4.956 4.350 0.163 0.000 0.271 69 T C 0.171 174.883 174.700 0.021 0.000 0.968 69 T CA 0.982 63.127 62.100 0.074 0.000 0.891 69 T CB 0.924 69.812 68.868 0.033 0.000 1.149 69 T HN 0.520 nan 8.240 nan 0.000 0.524 70 E N 1.148 121.131 120.200 -0.361 0.000 2.191 70 E HA 0.625 5.073 4.350 0.163 0.000 0.263 70 E C -1.576 174.655 176.600 -0.615 0.000 0.881 70 E CA -0.511 55.730 56.400 -0.266 0.000 0.757 70 E CB 1.817 31.415 29.700 -0.170 0.000 1.147 70 E HN 0.345 nan 8.360 nan 0.000 0.414 71 F N 0.098 120.113 119.950 0.107 0.000 2.613 71 F HA 0.507 5.134 4.527 0.166 0.000 0.314 71 F C 0.396 176.372 175.800 0.292 0.000 1.075 71 F CA -0.781 57.333 58.000 0.190 0.000 0.945 71 F CB 2.196 41.327 39.000 0.217 0.000 1.310 71 F HN 0.203 nan 8.300 nan 0.000 0.467 72 T N -0.081 114.750 114.554 0.463 0.000 2.900 72 T HA 0.738 5.186 4.350 0.163 0.000 0.303 72 T C -1.906 172.796 174.700 0.004 0.000 1.142 72 T CA -0.738 61.520 62.100 0.263 0.000 1.007 72 T CB 1.877 70.793 68.868 0.079 0.000 1.156 72 T HN 0.652 nan 8.240 nan 0.000 0.490 73 L N 1.797 122.745 121.223 -0.459 0.000 2.333 73 L HA 0.780 5.218 4.340 0.163 0.000 0.280 73 L C -0.653 175.924 176.870 -0.488 0.000 1.004 73 L CA 0.083 54.419 54.840 -0.840 0.000 0.820 73 L CB 2.031 42.986 42.059 -1.841 0.000 1.247 73 L HN 0.998 nan 8.230 nan 0.000 0.416 74 T N 6.096 120.442 114.554 -0.347 0.000 2.841 74 T HA 0.620 5.068 4.350 0.163 0.000 0.283 74 T C -0.361 174.121 174.700 -0.363 0.000 1.000 74 T CA -0.196 61.726 62.100 -0.296 0.000 0.977 74 T CB 1.260 70.011 68.868 -0.195 0.000 0.979 74 T HN 0.423 nan 8.240 nan 0.000 0.446 75 I N 2.877 123.194 120.570 -0.422 0.000 2.390 75 I HA 0.177 4.445 4.170 0.163 0.000 0.283 75 I C 1.536 177.438 176.117 -0.359 0.000 1.016 75 I CA -0.569 60.396 61.300 -0.558 0.000 1.151 75 I CB 1.730 39.305 38.000 -0.708 0.000 1.293 75 I HN 0.792 nan 8.210 nan 0.000 0.458 76 S N 2.844 118.371 115.700 -0.288 0.000 2.399 76 S HA -0.096 4.472 4.470 0.163 0.000 0.231 76 S C 0.982 175.482 174.600 -0.167 0.000 1.022 76 S CA 0.667 58.754 58.200 -0.189 0.000 0.983 76 S CB 0.040 63.154 63.200 -0.142 0.000 0.803 76 S HN 0.574 nan 8.310 nan 0.000 0.480 77 S N 0.533 116.117 115.700 -0.193 0.000 2.385 77 S HA 0.429 4.997 4.470 0.163 0.000 0.191 77 S C -0.792 173.701 174.600 -0.179 0.000 1.196 77 S CA -0.797 57.314 58.200 -0.148 0.000 1.178 77 S CB 0.040 63.180 63.200 -0.100 0.000 1.258 77 S HN 0.386 nan 8.310 nan 0.000 0.430 78 L N 4.236 125.333 121.223 -0.211 0.000 2.615 78 L HA 0.166 4.604 4.340 0.163 0.000 0.284 78 L C 0.286 177.048 176.870 -0.180 0.000 1.237 78 L CA 1.577 56.257 54.840 -0.266 0.000 0.905 78 L CB 0.284 42.168 42.059 -0.291 0.000 1.149 78 L HN 0.667 nan 8.230 nan 0.000 0.499 79 Q N 1.786 121.476 119.800 -0.183 0.000 2.351 79 Q HA 0.300 4.738 4.340 0.163 0.000 0.273 79 Q C 1.104 177.089 176.000 -0.025 0.000 1.077 79 Q CA 0.023 55.794 55.803 -0.054 0.000 0.843 79 Q CB 1.730 30.460 28.738 -0.013 0.000 1.367 79 Q HN 0.790 nan 8.270 nan 0.000 0.449 80 S N -0.204 115.593 115.700 0.162 0.000 2.402 80 S HA -0.258 4.310 4.470 0.163 0.000 0.233 80 S C 1.213 175.992 174.600 0.298 0.000 1.030 80 S CA 2.139 60.559 58.200 0.367 0.000 1.003 80 S CB -0.166 63.186 63.200 0.253 0.000 0.813 80 S HN 0.794 nan 8.310 nan 0.000 0.477 81 D N 1.546 122.037 120.400 0.152 0.000 2.350 81 D HA -0.060 4.678 4.640 0.163 0.000 0.216 81 D C 1.008 177.394 176.300 0.142 0.000 0.968 81 D CA 1.012 55.097 54.000 0.142 0.000 0.894 81 D CB -0.241 40.629 40.800 0.116 0.000 0.909 81 D HN 0.402 nan 8.370 nan 0.000 0.520 82 D N -0.708 119.720 120.400 0.047 0.000 2.347 82 D HA -0.050 4.688 4.640 0.163 0.000 0.213 82 D C -0.041 176.280 176.300 0.036 0.000 0.985 82 D CA 0.113 54.154 54.000 0.067 0.000 0.879 82 D CB -0.161 40.569 40.800 -0.116 0.000 0.919 82 D HN 0.286 nan 8.370 nan 0.000 0.526 83 F N 1.290 121.350 119.950 0.182 0.000 2.494 83 F HA 0.373 4.996 4.527 0.160 0.000 0.369 83 F C 1.021 176.906 175.800 0.142 0.000 1.098 83 F CA -0.179 57.922 58.000 0.167 0.000 1.154 83 F CB 0.525 39.588 39.000 0.106 0.000 1.103 83 F HN -0.125 nan 8.300 nan 0.000 0.549 84 A N 1.979 124.974 122.820 0.292 0.000 2.526 84 A HA 0.682 5.100 4.320 0.163 0.000 0.306 84 A C -0.991 176.627 177.584 0.057 0.000 1.088 84 A CA -0.885 51.214 52.037 0.102 0.000 0.600 84 A CB 0.525 19.484 19.000 -0.068 0.000 1.423 84 A HN 0.323 nan 8.150 nan 0.000 0.582 85 T N 0.739 115.231 114.554 -0.102 0.000 2.824 85 T HA 0.662 5.110 4.350 0.163 0.000 0.280 85 T C -1.532 172.968 174.700 -0.333 0.000 0.995 85 T CA 0.253 62.283 62.100 -0.116 0.000 1.009 85 T CB 0.467 69.256 68.868 -0.132 0.000 0.955 85 T HN 0.358 nan 8.240 nan 0.000 0.452 86 Y N 1.439 121.696 120.300 -0.071 0.000 2.429 86 Y HA 0.596 5.239 4.550 0.155 0.000 0.342 86 Y C -0.578 175.327 175.900 0.007 0.000 1.004 86 Y CA -1.047 57.117 58.100 0.106 0.000 1.075 86 Y CB 1.293 39.895 38.460 0.237 0.000 1.214 86 Y HN 0.584 nan 8.280 nan 0.000 0.455 87 Y N 1.165 121.775 120.300 0.518 0.000 2.462 87 Y HA 0.578 5.168 4.550 0.067 0.000 0.346 87 Y C -0.078 176.037 175.900 0.358 0.000 0.976 87 Y CA -1.312 57.039 58.100 0.418 0.000 1.044 87 Y CB 1.593 40.270 38.460 0.361 0.000 1.230 87 Y HN 0.765 nan 8.280 nan 0.000 0.455 88 c N 1.385 120.100 118.600 0.191 0.000 2.399 88 c HA 0.840 5.508 4.570 0.163 0.000 0.348 88 c C -0.731 173.323 174.090 -0.059 0.000 1.183 88 c CA -0.631 55.476 56.329 -0.369 0.000 2.023 88 c CB 1.482 43.393 42.510 -0.999 0.000 2.361 88 c HN 0.888 nan 8.230 nan 0.000 0.521 89 Q N 1.407 121.087 119.800 -0.200 0.000 2.295 89 Q HA 0.398 4.836 4.340 0.163 0.000 0.268 89 Q C -1.529 174.344 176.000 -0.213 0.000 1.010 89 Q CA -0.055 55.585 55.803 -0.272 0.000 0.856 89 Q CB 2.219 30.750 28.738 -0.345 0.000 1.349 89 Q HN 0.971 nan 8.270 nan 0.000 0.412 90 Q N 2.970 122.654 119.800 -0.195 0.000 2.261 90 Q HA 0.257 4.694 4.340 0.163 0.000 0.252 90 Q C -0.274 175.769 176.000 0.071 0.000 0.915 90 Q CA 0.025 55.755 55.803 -0.122 0.000 0.915 90 Q CB 0.659 29.330 28.738 -0.111 0.000 1.204 90 Q HN 0.679 nan 8.270 nan 0.000 0.421 91 H N 0.541 119.660 119.070 0.081 0.000 2.505 91 H HA 0.269 4.921 4.556 0.159 0.000 0.260 91 H C -0.706 174.724 175.328 0.170 0.000 1.168 91 H CA -0.064 56.060 56.048 0.127 0.000 0.945 91 H CB 0.334 30.050 29.762 -0.076 0.000 1.800 91 H HN 0.852 nan 8.280 nan 0.000 0.586 92 D N 1.775 122.257 120.400 0.137 0.000 2.149 92 D HA -0.055 4.683 4.640 0.163 0.000 0.206 92 D C 0.429 176.798 176.300 0.116 0.000 0.967 92 D CA 1.201 55.303 54.000 0.170 0.000 0.848 92 D CB 0.638 41.575 40.800 0.229 0.000 0.998 92 D HN 0.437 nan 8.370 nan 0.000 0.474 93 S N -1.490 114.227 115.700 0.028 0.000 2.587 93 S HA 0.459 5.027 4.470 0.163 0.000 0.269 93 S C -0.720 173.472 174.600 -0.681 0.000 1.154 93 S CA -0.679 57.414 58.200 -0.177 0.000 0.824 93 S CB 1.109 64.252 63.200 -0.095 0.000 1.118 93 S HN 0.223 nan 8.310 nan 0.000 0.462 94 S N 1.089 116.328 115.700 -0.768 0.000 2.610 94 S HA 0.707 5.274 4.470 0.163 0.000 0.273 94 S C -2.446 171.926 174.600 -0.380 0.000 1.274 94 S CA -0.959 56.730 58.200 -0.851 0.000 1.023 94 S CB -0.158 62.722 63.200 -0.534 0.000 0.962 94 S HN 0.802 nan 8.310 nan 0.000 0.523 95 P HA 0.179 nan 4.420 nan 0.000 0.276 95 P C -1.174 175.913 177.300 -0.356 0.000 1.230 95 P CA -0.293 62.642 63.100 -0.274 0.000 0.776 95 P CB 0.067 31.703 31.700 -0.105 0.000 0.888 96 Y N 1.310 121.585 120.300 -0.042 0.000 2.465 96 Y HA 0.218 4.861 4.550 0.155 0.000 0.331 96 Y C 1.587 177.406 175.900 -0.135 0.000 1.102 96 Y CA 0.388 58.422 58.100 -0.109 0.000 1.358 96 Y CB 0.432 38.816 38.460 -0.126 0.000 1.213 96 Y HN 0.346 nan 8.280 nan 0.000 0.525 97 T N 0.564 115.062 114.554 -0.094 0.000 2.887 97 T HA 0.720 5.168 4.350 0.163 0.000 0.288 97 T C -0.902 173.661 174.700 -0.228 0.000 1.021 97 T CA -0.929 61.132 62.100 -0.065 0.000 1.000 97 T CB 1.282 70.144 68.868 -0.010 0.000 1.034 97 T HN 0.245 nan 8.240 nan 0.000 0.467 98 F N 0.192 120.160 119.950 0.031 0.000 2.523 98 F HA 0.713 5.317 4.527 0.129 0.000 0.329 98 F C 1.163 177.004 175.800 0.069 0.000 1.061 98 F CA -0.709 57.316 58.000 0.042 0.000 0.967 98 F CB 1.551 40.550 39.000 -0.002 0.000 1.218 98 F HN 0.985 nan 8.300 nan 0.000 0.480 99 G N 0.115 109.092 108.800 0.296 0.000 2.599 99 G HA2 0.239 4.297 3.960 0.163 0.000 0.264 99 G HA3 0.239 4.297 3.960 0.163 0.000 0.264 99 G C 0.113 175.210 174.900 0.328 0.000 1.200 99 G CA -0.410 44.826 45.100 0.227 0.000 0.896 99 G HN 0.513 nan 8.290 nan 0.000 0.536 100 Q N -0.227 119.720 119.800 0.246 0.000 2.415 100 Q HA 0.207 4.645 4.340 0.163 0.000 0.206 100 Q C 1.247 177.399 176.000 0.255 0.000 0.946 100 Q CA 0.667 56.623 55.803 0.256 0.000 0.951 100 Q CB -0.100 28.735 28.738 0.162 0.000 1.026 100 Q HN 1.167 nan 8.270 nan 0.000 0.510 101 G N 0.393 109.310 108.800 0.195 0.000 2.716 101 G HA2 -0.173 3.885 3.960 0.163 0.000 0.686 101 G HA3 -0.173 3.885 3.960 0.163 0.000 0.686 101 G C -0.669 174.210 174.900 -0.035 0.000 1.337 101 G CA -0.452 44.552 45.100 -0.159 0.000 0.829 101 G HN 0.090 nan 8.290 nan 0.000 0.599 102 T N 1.961 116.507 114.554 -0.012 0.000 2.847 102 T HA 0.495 4.943 4.350 0.163 0.000 0.291 102 T C 0.242 175.011 174.700 0.115 0.000 0.998 102 T CA -0.579 61.577 62.100 0.093 0.000 0.967 102 T CB 1.504 70.472 68.868 0.166 0.000 0.954 102 T HN 0.714 nan 8.240 nan 0.000 0.441 103 K N 3.593 124.053 120.400 0.099 0.000 2.276 103 K HA 0.399 4.817 4.320 0.163 0.000 0.285 103 K C -0.749 175.970 176.600 0.198 0.000 1.062 103 K CA -0.764 55.604 56.287 0.136 0.000 0.918 103 K CB 0.417 32.980 32.500 0.105 0.000 1.055 103 K HN 0.306 nan 8.250 nan 0.000 0.477 104 L N 5.829 127.219 121.223 0.279 0.000 2.259 104 L HA 0.251 4.689 4.340 0.163 0.000 0.288 104 L C -0.581 176.548 176.870 0.431 0.000 1.051 104 L CA 0.148 55.169 54.840 0.301 0.000 0.824 104 L CB 0.629 42.858 42.059 0.284 0.000 1.206 104 L HN 0.751 nan 8.230 nan 0.000 0.429 105 E N 4.357 124.797 120.200 0.400 0.000 2.303 105 E HA 0.588 5.036 4.350 0.163 0.000 0.254 105 E C -0.854 175.919 176.600 0.289 0.000 0.979 105 E CA -0.975 55.645 56.400 0.368 0.000 0.843 105 E CB 1.494 31.383 29.700 0.316 0.000 1.245 105 E HN 0.479 nan 8.360 nan 0.000 0.413 106 I N 1.125 121.622 120.570 -0.122 0.000 2.342 106 I HA 0.201 4.469 4.170 0.163 0.000 0.291 106 I C 0.336 176.389 176.117 -0.105 0.000 1.010 106 I CA -0.681 60.415 61.300 -0.341 0.000 1.308 106 I CB 0.956 38.540 38.000 -0.693 0.000 1.400 106 I HN 0.460 nan 8.210 nan 0.000 0.488 107 K N 7.408 127.783 120.400 -0.040 0.000 2.218 107 K HA 0.502 4.920 4.320 0.163 0.000 0.276 107 K C -0.412 176.026 176.600 -0.269 0.000 1.022 107 K CA -0.383 55.862 56.287 -0.070 0.000 0.946 107 K CB 0.902 33.428 32.500 0.044 0.000 1.000 107 K HN 0.748 nan 8.250 nan 0.000 0.468 108 R N -0.095 120.096 120.500 -0.515 0.000 2.781 108 R HA 0.300 4.738 4.340 0.163 0.000 0.268 108 R C -1.039 175.043 176.300 -0.362 0.000 1.047 108 R CA -1.012 54.815 56.100 -0.455 0.000 0.925 108 R CB 0.358 30.322 30.300 -0.561 0.000 1.246 108 R HN 0.590 nan 8.270 nan 0.000 0.456 109 T N -0.971 113.478 114.554 -0.174 0.000 2.898 109 T HA 0.301 4.749 4.350 0.163 0.000 0.301 109 T C 0.543 175.311 174.700 0.112 0.000 1.049 109 T CA -0.775 61.317 62.100 -0.014 0.000 1.095 109 T CB 0.996 69.867 68.868 0.006 0.000 0.976 109 T HN 0.326 nan 8.240 nan 0.000 0.539 110 V N 2.010 122.055 119.914 0.218 0.000 2.599 110 V HA 0.438 4.656 4.120 0.163 0.000 0.300 110 V C 0.749 177.000 176.094 0.261 0.000 1.034 110 V CA 0.208 62.701 62.300 0.322 0.000 1.115 110 V CB -0.248 31.706 31.823 0.217 0.000 0.934 110 V HN 1.234 nan 8.190 nan 0.000 0.485 111 A N 4.878 127.903 122.820 0.342 0.000 2.359 111 A HA 0.837 5.255 4.320 0.163 0.000 0.303 111 A C 0.009 177.739 177.584 0.243 0.000 1.066 111 A CA -0.217 51.964 52.037 0.239 0.000 0.730 111 A CB 1.299 20.415 19.000 0.192 0.000 1.211 111 A HN 1.282 nan 8.150 nan 0.000 0.439 112 A N 4.067 126.979 122.820 0.154 0.000 2.407 112 A HA 0.680 5.098 4.320 0.163 0.000 0.248 112 A C -2.191 175.385 177.584 -0.014 0.000 1.082 112 A CA -1.117 50.956 52.037 0.061 0.000 0.785 112 A CB -0.282 18.751 19.000 0.055 0.000 1.020 112 A HN 0.615 nan 8.150 nan 0.000 0.489 113 P HA 0.227 nan 4.420 nan 0.000 0.282 113 P C -0.628 176.625 177.300 -0.079 0.000 1.249 113 P CA -0.246 62.815 63.100 -0.065 0.000 0.806 113 P CB 1.172 32.673 31.700 -0.332 0.000 0.984 114 S N 1.128 116.817 115.700 -0.017 0.000 2.452 114 S HA 0.310 4.878 4.470 0.163 0.000 0.284 114 S C 0.199 174.611 174.600 -0.313 0.000 1.171 114 S CA -0.536 57.561 58.200 -0.173 0.000 1.064 114 S CB 0.358 63.539 63.200 -0.032 0.000 0.967 114 S HN 0.195 nan 8.310 nan 0.000 0.484 115 V N 4.773 124.378 119.914 -0.515 0.000 2.472 115 V HA 0.600 4.818 4.120 0.163 0.000 0.290 115 V C -0.792 174.880 176.094 -0.705 0.000 1.037 115 V CA -0.554 61.490 62.300 -0.427 0.000 0.908 115 V CB 0.634 32.285 31.823 -0.287 0.000 0.985 115 V HN 0.745 nan 8.190 nan 0.000 0.454 116 F N 4.007 123.881 119.950 -0.127 0.000 2.578 116 F HA 0.653 5.278 4.527 0.162 0.000 0.311 116 F C -0.280 175.288 175.800 -0.386 0.000 1.094 116 F CA -0.613 57.223 58.000 -0.274 0.000 0.923 116 F CB 1.934 40.736 39.000 -0.331 0.000 1.230 116 F HN 0.312 nan 8.300 nan 0.000 0.450 117 I N 2.787 123.206 120.570 -0.252 0.000 2.474 117 I HA 0.555 4.822 4.170 0.163 0.000 0.294 117 I C -1.705 174.235 176.117 -0.295 0.000 1.005 117 I CA -0.713 60.520 61.300 -0.111 0.000 1.113 117 I CB 1.198 39.296 38.000 0.165 0.000 1.289 117 I HN 0.435 nan 8.210 nan 0.000 0.436 118 F N 8.422 128.515 119.950 0.238 0.000 2.427 118 F HA 0.511 5.136 4.527 0.162 0.000 0.348 118 F C -2.083 173.705 175.800 -0.020 0.000 1.125 118 F CA -2.382 55.658 58.000 0.067 0.000 0.989 118 F CB 1.065 40.099 39.000 0.056 0.000 1.165 118 F HN 0.259 nan 8.300 nan 0.000 0.442 119 P HA 0.150 nan 4.420 nan 0.000 0.272 119 P C -2.635 174.559 177.300 -0.177 0.000 1.240 119 P CA -1.337 61.502 63.100 -0.434 0.000 0.791 119 P CB 0.299 31.351 31.700 -1.080 0.000 0.978 120 P HA 0.029 nan 4.420 nan 0.000 0.275 120 P C 0.086 177.264 177.300 -0.203 0.000 1.228 120 P CA 0.056 62.992 63.100 -0.273 0.000 0.786 120 P CB 0.388 31.774 31.700 -0.524 0.000 0.927 121 S N 1.136 116.750 115.700 -0.143 0.000 2.585 121 S HA 0.083 4.650 4.470 0.163 0.000 0.273 121 S C 0.939 175.488 174.600 -0.086 0.000 1.339 121 S CA -0.445 57.697 58.200 -0.098 0.000 1.028 121 S CB 0.377 63.529 63.200 -0.081 0.000 0.906 121 S HN 0.402 nan 8.310 nan 0.000 0.528 122 D N 0.926 121.297 120.400 -0.049 0.000 2.178 122 D HA -0.153 4.585 4.640 0.163 0.000 0.201 122 D C 1.689 177.970 176.300 -0.032 0.000 0.980 122 D CA 1.471 55.456 54.000 -0.025 0.000 0.842 122 D CB -0.150 40.647 40.800 -0.005 0.000 0.948 122 D HN 0.896 nan 8.370 nan 0.000 0.472 123 E N 1.015 121.192 120.200 -0.039 0.000 2.058 123 E HA -0.246 4.201 4.350 0.163 0.000 0.194 123 E C 2.100 178.673 176.600 -0.045 0.000 0.997 123 E CA 1.077 57.455 56.400 -0.037 0.000 0.801 123 E CB -0.005 29.672 29.700 -0.039 0.000 0.746 123 E HN 0.219 nan 8.360 nan 0.000 0.450 124 Q N 0.311 120.073 119.800 -0.064 0.000 2.170 124 Q HA -0.155 4.283 4.340 0.163 0.000 0.203 124 Q C 2.347 178.305 176.000 -0.071 0.000 0.976 124 Q CA 1.094 56.853 55.803 -0.073 0.000 0.858 124 Q CB -0.072 28.606 28.738 -0.100 0.000 0.907 124 Q HN 0.410 nan 8.270 nan 0.000 0.433 125 L N 0.535 121.714 121.223 -0.074 0.000 2.127 125 L HA -0.212 4.226 4.340 0.163 0.000 0.211 125 L C 2.259 179.117 176.870 -0.021 0.000 1.089 125 L CA 1.341 56.151 54.840 -0.050 0.000 0.757 125 L CB -0.357 41.690 42.059 -0.020 0.000 0.899 125 L HN 0.215 nan 8.230 nan 0.000 0.434 126 K N -0.167 120.221 120.400 -0.020 0.000 2.362 126 K HA -0.106 4.312 4.320 0.163 0.000 0.200 126 K C 2.080 178.671 176.600 -0.014 0.000 1.046 126 K CA 1.410 57.690 56.287 -0.012 0.000 0.952 126 K CB -0.062 32.431 32.500 -0.012 0.000 0.753 126 K HN 0.370 nan 8.250 nan 0.000 0.466 127 S N -0.910 114.776 115.700 -0.023 0.000 2.558 127 S HA 0.101 4.669 4.470 0.163 0.000 0.217 127 S C 1.428 176.017 174.600 -0.018 0.000 0.975 127 S CA 0.427 58.613 58.200 -0.022 0.000 0.912 127 S CB 0.360 63.542 63.200 -0.030 0.000 0.776 127 S HN 0.412 nan 8.310 nan 0.000 0.526 128 G N 0.796 109.587 108.800 -0.015 0.000 2.175 128 G HA2 -0.215 3.843 3.960 0.163 0.000 0.244 128 G HA3 -0.215 3.843 3.960 0.163 0.000 0.244 128 G C 0.202 175.095 174.900 -0.012 0.000 0.982 128 G CA 0.299 45.395 45.100 -0.006 0.000 0.641 128 G HN 1.324 nan 8.290 nan 0.000 0.527 129 T N -2.059 112.476 114.554 -0.033 0.000 2.907 129 T HA 0.907 5.355 4.350 0.163 0.000 0.292 129 T C -0.382 174.260 174.700 -0.098 0.000 1.043 129 T CA 0.247 62.318 62.100 -0.048 0.000 1.003 129 T CB 2.499 71.339 68.868 -0.047 0.000 1.084 129 T HN 1.807 nan 8.240 nan 0.000 0.483 130 A N 1.320 124.058 122.820 -0.136 0.000 2.356 130 A HA 0.766 5.184 4.320 0.163 0.000 0.310 130 A C -0.322 177.117 177.584 -0.241 0.000 1.075 130 A CA -0.842 51.031 52.037 -0.273 0.000 0.746 130 A CB 1.541 20.251 19.000 -0.484 0.000 1.221 130 A HN 0.789 nan 8.150 nan 0.000 0.443 131 S N 0.866 116.423 115.700 -0.239 0.000 2.498 131 S HA 0.561 5.129 4.470 0.163 0.000 0.317 131 S C -0.508 173.991 174.600 -0.169 0.000 1.090 131 S CA -0.466 57.628 58.200 -0.176 0.000 1.089 131 S CB 1.376 64.512 63.200 -0.108 0.000 0.997 131 S HN 0.631 nan 8.310 nan 0.000 0.470 132 V N 3.901 123.706 119.914 -0.182 0.000 2.398 132 V HA 0.540 4.758 4.120 0.163 0.000 0.286 132 V C -0.268 175.887 176.094 0.102 0.000 1.026 132 V CA -0.655 61.616 62.300 -0.048 0.000 0.868 132 V CB 1.522 33.262 31.823 -0.138 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.443 133 V N 3.740 123.887 119.914 0.387 0.000 2.495 133 V HA 0.445 4.663 4.120 0.163 0.000 0.298 133 V C -0.277 176.222 176.094 0.675 0.000 1.031 133 V CA -0.503 62.111 62.300 0.523 0.000 0.871 133 V CB 1.854 33.907 31.823 0.383 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.432 134 c N 6.915 125.874 118.600 0.599 0.000 2.319 134 c HA 0.788 5.456 4.570 0.163 0.000 0.323 134 c C -0.606 173.638 174.090 0.256 0.000 1.277 134 c CA -0.609 55.888 56.329 0.278 0.000 1.517 134 c CB 0.360 42.788 42.510 -0.137 0.000 2.206 134 c HN 0.855 nan 8.230 nan 0.000 0.486 135 L N 6.900 128.286 121.223 0.271 0.000 2.296 135 L HA 0.767 5.204 4.340 0.163 0.000 0.286 135 L C -1.228 175.787 176.870 0.241 0.000 1.023 135 L CA -0.091 54.938 54.840 0.315 0.000 0.812 135 L CB 1.267 43.608 42.059 0.470 0.000 1.223 135 L HN 0.596 nan 8.230 nan 0.000 0.421 136 L N 5.331 126.673 121.223 0.200 0.000 2.294 136 L HA 0.521 4.959 4.340 0.163 0.000 0.283 136 L C -0.385 176.700 176.870 0.358 0.000 1.015 136 L CA -0.057 54.858 54.840 0.126 0.000 0.831 136 L CB 1.033 43.015 42.059 -0.129 0.000 1.217 136 L HN 0.639 nan 8.230 nan 0.000 0.420 137 N N 2.496 121.408 118.700 0.353 0.000 2.399 137 N HA 0.384 5.222 4.740 0.163 0.000 0.295 137 N C -0.611 175.089 175.510 0.316 0.000 1.048 137 N CA -0.344 52.919 53.050 0.354 0.000 0.886 137 N CB 0.919 39.626 38.487 0.367 0.000 1.185 137 N HN 0.387 nan 8.380 nan 0.000 0.487 138 N N 1.569 120.386 118.700 0.194 0.000 2.650 138 N HA -0.229 4.609 4.740 0.163 0.000 0.272 138 N C -1.301 174.293 175.510 0.140 0.000 1.058 138 N CA 0.972 54.071 53.050 0.082 0.000 0.765 138 N CB -1.458 37.076 38.487 0.077 0.000 0.902 138 N HN 0.462 nan 8.380 nan 0.000 0.551 139 F N -1.350 118.645 119.950 0.074 0.000 2.639 139 F HA 0.864 5.487 4.527 0.161 0.000 0.339 139 F C -0.395 175.562 175.800 0.260 0.000 1.071 139 F CA -1.470 56.553 58.000 0.039 0.000 0.994 139 F CB 1.368 40.218 39.000 -0.250 0.000 1.341 139 F HN 0.055 nan 8.300 nan 0.000 0.498 140 Y N 1.398 121.927 120.300 0.381 0.000 2.465 140 Y HA 0.434 5.082 4.550 0.164 0.000 0.323 140 Y C -3.029 173.165 175.900 0.490 0.000 1.191 140 Y CA -2.106 56.230 58.100 0.394 0.000 1.082 140 Y CB 2.074 40.650 38.460 0.194 0.000 1.334 140 Y HN 0.548 nan 8.280 nan 0.000 0.449 141 P HA 0.146 nan 4.420 nan 0.000 0.275 141 P C 0.158 177.448 177.300 -0.018 0.000 1.270 141 P CA -0.022 62.630 63.100 -0.747 0.000 0.791 141 P CB 1.100 32.442 31.700 -0.598 0.000 1.089 142 R N -0.224 120.098 120.500 -0.297 0.000 2.120 142 R HA -0.105 4.333 4.340 0.163 0.000 0.234 142 R C 0.156 176.511 176.300 0.090 0.000 1.123 142 R CA 1.065 56.971 56.100 -0.324 0.000 0.975 142 R CB -0.316 29.404 30.300 -0.967 0.000 0.866 142 R HN 0.469 nan 8.270 nan 0.000 0.446 143 E N 0.308 120.506 120.200 -0.004 0.000 2.417 143 E HA 0.196 4.644 4.350 0.163 0.000 0.261 143 E C -0.976 175.673 176.600 0.082 0.000 1.000 143 E CA 0.579 56.985 56.400 0.009 0.000 0.919 143 E CB 1.343 31.006 29.700 -0.061 0.000 0.955 143 E HN 0.394 nan 8.360 nan 0.000 0.455 144 A N 3.514 126.357 122.820 0.039 0.000 2.604 144 A HA 0.633 5.051 4.320 0.163 0.000 0.295 144 A C -1.223 176.328 177.584 -0.056 0.000 1.067 144 A CA -0.879 51.143 52.037 -0.026 0.000 0.683 144 A CB 1.573 20.429 19.000 -0.240 0.000 1.281 144 A HN 0.421 nan 8.150 nan 0.000 0.407 145 K N 1.421 121.774 120.400 -0.079 0.000 2.426 145 K HA 0.662 5.080 4.320 0.163 0.000 0.254 145 K C -1.821 174.714 176.600 -0.109 0.000 0.936 145 K CA -0.415 55.830 56.287 -0.070 0.000 0.801 145 K CB 1.864 34.331 32.500 -0.055 0.000 1.139 145 K HN 0.483 nan 8.250 nan 0.000 0.424 146 V N 3.852 123.702 119.914 -0.106 0.000 2.417 146 V HA 0.288 4.506 4.120 0.163 0.000 0.291 146 V C -0.763 175.235 176.094 -0.161 0.000 1.024 146 V CA -0.720 61.471 62.300 -0.182 0.000 0.861 146 V CB 1.465 33.169 31.823 -0.198 0.000 0.985 146 V HN 0.756 nan 8.190 nan 0.000 0.436 147 Q N 3.372 123.045 119.800 -0.212 0.000 2.325 147 Q HA 0.462 4.900 4.340 0.163 0.000 0.270 147 Q C -1.525 174.383 176.000 -0.154 0.000 1.020 147 Q CA -0.222 55.514 55.803 -0.111 0.000 0.785 147 Q CB 1.447 30.143 28.738 -0.070 0.000 1.259 147 Q HN 0.674 nan 8.270 nan 0.000 0.452 148 W N 3.321 124.621 121.300 0.001 0.000 2.376 148 W HA 0.501 5.258 4.660 0.161 0.000 0.322 148 W C -0.080 176.421 176.519 -0.030 0.000 1.160 148 W CA -0.402 56.947 57.345 0.007 0.000 1.218 148 W CB 1.158 30.642 29.460 0.040 0.000 1.205 148 W HN 0.298 nan 8.180 nan 0.000 0.559 149 K N 2.259 122.794 120.400 0.225 0.000 2.443 149 K HA 0.566 4.984 4.320 0.163 0.000 0.252 149 K C -1.486 175.076 176.600 -0.063 0.000 0.933 149 K CA -0.994 55.317 56.287 0.040 0.000 0.792 149 K CB 2.421 34.904 32.500 -0.027 0.000 1.185 149 K HN 0.121 nan 8.250 nan 0.000 0.425 150 V N 2.935 122.722 119.914 -0.211 0.000 2.350 150 V HA 0.144 4.362 4.120 0.163 0.000 0.285 150 V C -0.437 175.372 176.094 -0.475 0.000 1.014 150 V CA -0.704 61.294 62.300 -0.503 0.000 0.831 150 V CB 1.182 32.652 31.823 -0.589 0.000 1.000 150 V HN 0.864 nan 8.190 nan 0.000 0.433 151 D N 4.990 125.141 120.400 -0.415 0.000 2.697 151 D HA -0.188 4.550 4.640 0.163 0.000 0.238 151 D C 1.010 177.202 176.300 -0.181 0.000 1.152 151 D CA 1.120 54.969 54.000 -0.251 0.000 0.666 151 D CB -0.718 39.966 40.800 -0.194 0.000 1.037 151 D HN 0.908 nan 8.370 nan 0.000 0.423 152 N N -3.322 115.283 118.700 -0.157 0.000 2.857 152 N HA -0.261 4.577 4.740 0.163 0.000 0.242 152 N C 0.320 175.771 175.510 -0.097 0.000 0.983 152 N CA 1.616 54.601 53.050 -0.107 0.000 0.934 152 N CB -1.310 37.129 38.487 -0.080 0.000 1.115 152 N HN 0.620 nan 8.380 nan 0.000 0.593 153 A N 1.220 123.962 122.820 -0.130 0.000 2.289 153 A HA 0.579 4.997 4.320 0.163 0.000 0.298 153 A C 0.718 178.255 177.584 -0.078 0.000 1.208 153 A CA -0.482 51.492 52.037 -0.104 0.000 0.845 153 A CB 0.461 19.383 19.000 -0.131 0.000 1.125 153 A HN 0.245 nan 8.150 nan 0.000 0.517 154 L N 2.765 123.965 121.223 -0.039 0.000 2.525 154 L HA 0.036 4.474 4.340 0.163 0.000 0.278 154 L C 0.473 177.350 176.870 0.012 0.000 1.218 154 L CA -0.061 54.777 54.840 -0.003 0.000 0.878 154 L CB 0.270 42.329 42.059 0.000 0.000 1.127 154 L HN 0.679 nan 8.230 nan 0.000 0.492 155 Q N 2.102 121.939 119.800 0.062 0.000 2.205 155 Q HA 0.543 4.981 4.340 0.163 0.000 0.249 155 Q C -0.568 175.480 176.000 0.080 0.000 0.948 155 Q CA -0.277 55.569 55.803 0.072 0.000 0.895 155 Q CB 2.121 30.934 28.738 0.125 0.000 1.249 155 Q HN 0.606 nan 8.270 nan 0.000 0.458 156 S N -1.355 114.380 115.700 0.057 0.000 2.543 156 S HA 0.518 5.086 4.470 0.163 0.000 0.273 156 S C 0.264 174.889 174.600 0.041 0.000 1.152 156 S CA 0.519 58.752 58.200 0.054 0.000 0.910 156 S CB 0.867 64.090 63.200 0.038 0.000 1.105 156 S HN 0.875 nan 8.310 nan 0.000 0.465 157 G N 4.036 112.864 108.800 0.046 0.000 2.267 157 G HA2 -0.295 3.763 3.960 0.163 0.000 0.257 157 G HA3 -0.295 3.763 3.960 0.163 0.000 0.257 157 G C 0.269 175.183 174.900 0.024 0.000 0.998 157 G CA 0.754 45.874 45.100 0.034 0.000 0.620 157 G HN 1.277 nan 8.290 nan 0.000 0.529 158 N N 0.552 119.261 118.700 0.015 0.000 2.279 158 N HA 0.388 5.226 4.740 0.163 0.000 0.226 158 N C 0.298 175.779 175.510 -0.048 0.000 1.126 158 N CA 0.650 53.690 53.050 -0.017 0.000 0.846 158 N CB 0.318 38.786 38.487 -0.031 0.000 1.050 158 N HN 0.957 nan 8.380 nan 0.000 0.502 159 S N -1.195 114.509 115.700 0.008 0.000 2.569 159 S HA 0.611 5.179 4.470 0.163 0.000 0.280 159 S C -0.963 173.688 174.600 0.086 0.000 1.111 159 S CA -0.828 57.394 58.200 0.036 0.000 0.887 159 S CB 2.380 65.673 63.200 0.156 0.000 1.095 159 S HN 0.140 nan 8.310 nan 0.000 0.476 160 Q N 0.617 120.480 119.800 0.104 0.000 2.345 160 Q HA 0.463 4.901 4.340 0.163 0.000 0.275 160 Q C -1.367 174.713 176.000 0.133 0.000 1.063 160 Q CA -0.661 55.201 55.803 0.099 0.000 0.819 160 Q CB 2.714 31.490 28.738 0.064 0.000 1.356 160 Q HN 0.893 nan 8.270 nan 0.000 0.418 161 E N 0.137 120.410 120.200 0.121 0.000 2.299 161 E HA 0.755 5.202 4.350 0.163 0.000 0.265 161 E C -1.157 175.507 176.600 0.107 0.000 0.911 161 E CA -0.889 55.590 56.400 0.131 0.000 0.789 161 E CB 2.337 32.118 29.700 0.135 0.000 1.246 161 E HN 0.295 nan 8.360 nan 0.000 0.427 162 S N 0.759 116.529 115.700 0.117 0.000 2.541 162 S HA 0.557 5.125 4.470 0.163 0.000 0.280 162 S C -1.386 173.289 174.600 0.125 0.000 1.112 162 S CA -0.595 57.667 58.200 0.103 0.000 0.925 162 S CB 1.577 64.831 63.200 0.090 0.000 1.067 162 S HN 0.416 nan 8.310 nan 0.000 0.479 163 V N 3.344 123.328 119.914 0.117 0.000 2.735 163 V HA 0.588 4.806 4.120 0.163 0.000 0.310 163 V C 0.510 176.681 176.094 0.128 0.000 1.061 163 V CA -0.810 61.575 62.300 0.142 0.000 0.913 163 V CB 1.875 33.777 31.823 0.133 0.000 1.005 163 V HN 1.034 nan 8.190 nan 0.000 0.428 164 T N 0.503 115.140 114.554 0.138 0.000 2.816 164 T HA 0.454 4.902 4.350 0.163 0.000 0.282 164 T C -0.089 174.708 174.700 0.162 0.000 0.993 164 T CA -0.680 61.487 62.100 0.111 0.000 0.994 164 T CB 1.049 69.958 68.868 0.068 0.000 1.025 164 T HN 0.583 nan 8.240 nan 0.000 0.529 165 E N 0.798 121.062 120.200 0.107 0.000 2.373 165 E HA 0.097 4.545 4.350 0.163 0.000 0.263 165 E C 0.214 176.807 176.600 -0.012 0.000 1.073 165 E CA -0.371 56.103 56.400 0.123 0.000 0.894 165 E CB 0.625 30.368 29.700 0.072 0.000 1.008 165 E HN 0.755 nan 8.360 nan 0.000 0.420 166 Q N 1.827 121.554 119.800 -0.122 0.000 2.308 166 Q HA -0.141 4.297 4.340 0.163 0.000 0.313 166 Q C -0.094 175.707 176.000 -0.331 0.000 1.075 166 Q CA 0.406 55.849 55.803 -0.600 0.000 0.995 166 Q CB 0.417 28.854 28.738 -0.501 0.000 1.107 166 Q HN 0.342 nan 8.270 nan 0.000 0.380 167 D N 2.137 122.327 120.400 -0.350 0.000 2.450 167 D HA -0.060 4.678 4.640 0.163 0.000 0.247 167 D C 0.670 176.861 176.300 -0.180 0.000 1.162 167 D CA 0.470 54.346 54.000 -0.207 0.000 0.879 167 D CB 0.895 41.586 40.800 -0.182 0.000 1.163 167 D HN 0.733 nan 8.370 nan 0.000 0.472 168 S N 3.807 119.432 115.700 -0.124 0.000 2.507 168 S HA -0.138 4.430 4.470 0.163 0.000 0.235 168 S C 1.450 175.990 174.600 -0.101 0.000 0.988 168 S CA 0.491 58.627 58.200 -0.106 0.000 0.944 168 S CB 0.298 63.459 63.200 -0.065 0.000 0.762 168 S HN 0.468 nan 8.310 nan 0.000 0.526 169 K N 2.164 122.505 120.400 -0.098 0.000 2.161 169 K HA 0.001 4.418 4.320 0.163 0.000 0.205 169 K C 0.783 177.323 176.600 -0.100 0.000 1.035 169 K CA 1.680 57.917 56.287 -0.083 0.000 0.970 169 K CB -0.325 32.138 32.500 -0.062 0.000 0.866 169 K HN 0.542 nan 8.250 nan 0.000 0.461 170 D N -0.969 119.362 120.400 -0.114 0.000 2.398 170 D HA 0.125 4.863 4.640 0.163 0.000 0.210 170 D C -0.090 176.103 176.300 -0.178 0.000 1.094 170 D CA 0.033 53.960 54.000 -0.122 0.000 0.839 170 D CB 0.510 41.258 40.800 -0.087 0.000 0.963 170 D HN 0.031 nan 8.370 nan 0.000 0.506 171 S N -0.835 114.730 115.700 -0.225 0.000 3.476 171 S HA -0.195 4.373 4.470 0.163 0.000 0.309 171 S C 0.597 174.993 174.600 -0.339 0.000 1.222 171 S CA 1.118 59.135 58.200 -0.305 0.000 0.922 171 S CB -2.362 60.645 63.200 -0.323 0.000 1.023 171 S HN 0.843 nan 8.310 nan 0.000 0.591 172 T N -1.460 112.911 114.554 -0.304 0.000 2.884 172 T HA 0.765 5.213 4.350 0.163 0.000 0.277 172 T C -0.342 174.020 174.700 -0.564 0.000 0.976 172 T CA -0.580 61.355 62.100 -0.276 0.000 0.956 172 T CB 1.031 69.820 68.868 -0.131 0.000 1.113 172 T HN 0.160 nan 8.240 nan 0.000 0.554 173 Y N -0.995 119.058 120.300 -0.413 0.000 2.570 173 Y HA 0.670 5.319 4.550 0.166 0.000 0.345 173 Y C 0.310 175.762 175.900 -0.747 0.000 1.014 173 Y CA -0.899 56.855 58.100 -0.577 0.000 1.063 173 Y CB 2.719 40.723 38.460 -0.759 0.000 1.272 173 Y HN 0.763 nan 8.280 nan 0.000 0.477 174 S N 1.955 117.572 115.700 -0.139 0.000 2.549 174 S HA 0.742 5.310 4.470 0.163 0.000 0.280 174 S C -1.756 173.032 174.600 0.314 0.000 1.109 174 S CA -0.757 57.532 58.200 0.148 0.000 0.905 174 S CB 1.807 65.084 63.200 0.129 0.000 1.081 174 S HN 0.582 nan 8.310 nan 0.000 0.477 175 L N 2.307 123.810 121.223 0.467 0.000 2.445 175 L HA 0.808 5.246 4.340 0.163 0.000 0.262 175 L C -1.013 176.002 176.870 0.243 0.000 0.974 175 L CA -0.300 54.741 54.840 0.334 0.000 0.822 175 L CB 2.034 44.316 42.059 0.373 0.000 1.339 175 L HN 0.781 nan 8.230 nan 0.000 0.409 176 S N 1.942 117.762 115.700 0.200 0.000 2.500 176 S HA 0.719 5.286 4.470 0.163 0.000 0.301 176 S C -0.832 173.891 174.600 0.206 0.000 1.092 176 S CA -0.578 57.744 58.200 0.204 0.000 1.030 176 S CB 1.827 65.135 63.200 0.180 0.000 1.031 176 S HN 0.660 nan 8.310 nan 0.000 0.483 177 S N 1.790 117.648 115.700 0.263 0.000 2.500 177 S HA 0.738 5.305 4.470 0.163 0.000 0.301 177 S C -1.001 173.886 174.600 0.479 0.000 1.092 177 S CA -0.420 57.989 58.200 0.347 0.000 1.030 177 S CB 1.274 64.686 63.200 0.354 0.000 1.031 177 S HN 0.830 nan 8.310 nan 0.000 0.483 178 T N 4.949 119.703 114.554 0.333 0.000 2.840 178 T HA 0.421 4.869 4.350 0.163 0.000 0.287 178 T C -0.936 173.725 174.700 -0.066 0.000 0.991 178 T CA -0.424 61.776 62.100 0.166 0.000 0.964 178 T CB 1.058 69.977 68.868 0.085 0.000 0.954 178 T HN 0.553 nan 8.240 nan 0.000 0.438 179 L N 3.925 124.878 121.223 -0.450 0.000 2.276 179 L HA 0.595 5.033 4.340 0.163 0.000 0.286 179 L C -0.204 176.457 176.870 -0.348 0.000 1.061 179 L CA 0.325 54.760 54.840 -0.675 0.000 0.807 179 L CB 0.926 42.114 42.059 -1.451 0.000 1.177 179 L HN 0.584 nan 8.230 nan 0.000 0.429 180 T N 6.665 121.095 114.554 -0.205 0.000 2.779 180 T HA 0.688 5.136 4.350 0.163 0.000 0.280 180 T C -0.433 174.219 174.700 -0.080 0.000 0.987 180 T CA -0.324 61.700 62.100 -0.126 0.000 0.966 180 T CB 0.795 69.617 68.868 -0.077 0.000 0.933 180 T HN 0.465 nan 8.240 nan 0.000 0.442 181 L N 1.888 123.078 121.223 -0.055 0.000 2.376 181 L HA 0.613 5.051 4.340 0.163 0.000 0.258 181 L C 0.548 177.431 176.870 0.023 0.000 1.013 181 L CA -1.252 53.599 54.840 0.019 0.000 0.822 181 L CB 2.268 44.392 42.059 0.108 0.000 1.388 181 L HN 0.689 nan 8.230 nan 0.000 0.413 182 S N -0.333 115.398 115.700 0.052 0.000 2.593 182 S HA 0.120 4.688 4.470 0.163 0.000 0.269 182 S C 0.834 175.481 174.600 0.079 0.000 1.334 182 S CA -0.383 57.843 58.200 0.044 0.000 1.015 182 S CB 1.270 64.496 63.200 0.044 0.000 0.912 182 S HN 0.780 nan 8.310 nan 0.000 0.541 183 K N 1.156 121.593 120.400 0.061 0.000 2.103 183 K HA -0.153 4.265 4.320 0.163 0.000 0.207 183 K C 2.171 178.853 176.600 0.136 0.000 1.048 183 K CA 1.353 57.700 56.287 0.100 0.000 0.930 183 K CB -0.874 31.661 32.500 0.059 0.000 0.716 183 K HN 0.777 nan 8.250 nan 0.000 0.444 184 A N 1.772 124.643 122.820 0.086 0.000 1.883 184 A HA -0.220 4.198 4.320 0.163 0.000 0.217 184 A C 1.767 179.392 177.584 0.067 0.000 1.186 184 A CA 2.045 54.119 52.037 0.061 0.000 0.624 184 A CB -0.639 18.383 19.000 0.037 0.000 0.822 184 A HN 0.437 nan 8.150 nan 0.000 0.444 185 D N -1.762 118.702 120.400 0.106 0.000 2.117 185 D HA -0.162 4.576 4.640 0.163 0.000 0.197 185 D C 1.753 178.195 176.300 0.236 0.000 0.987 185 D CA 1.670 55.758 54.000 0.145 0.000 0.829 185 D CB -0.401 40.511 40.800 0.187 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.460 186 Y N 1.973 122.365 120.300 0.153 0.000 2.128 186 Y HA -0.176 4.472 4.550 0.163 0.000 0.284 186 Y C 1.551 177.571 175.900 0.199 0.000 1.154 186 Y CA 1.517 59.735 58.100 0.197 0.000 1.149 186 Y CB -0.131 38.344 38.460 0.026 0.000 0.976 186 Y HN -0.075 nan 8.280 nan 0.000 0.505 187 E N 0.117 120.338 120.200 0.034 0.000 2.365 187 E HA -0.046 4.402 4.350 0.163 0.000 0.188 187 E C 1.437 177.983 176.600 -0.089 0.000 1.102 187 E CA 0.006 56.373 56.400 -0.055 0.000 0.927 187 E CB 0.035 29.759 29.700 0.040 0.000 1.073 187 E HN 0.434 nan 8.360 nan 0.000 0.467 188 K N 0.123 120.429 120.400 -0.155 0.000 2.399 188 K HA 0.045 4.463 4.320 0.163 0.000 0.196 188 K C 0.160 176.458 176.600 -0.503 0.000 1.103 188 K CA 0.131 56.219 56.287 -0.333 0.000 0.986 188 K CB 0.619 32.854 32.500 -0.442 0.000 0.952 188 K HN 0.060 nan 8.250 nan 0.000 0.541 189 H N -0.083 118.957 119.070 -0.050 0.000 2.731 189 H HA 0.180 4.834 4.556 0.164 0.000 0.368 189 H C -0.072 175.186 175.328 -0.116 0.000 1.168 189 H CA -0.514 55.458 56.048 -0.127 0.000 1.181 189 H CB 2.287 31.892 29.762 -0.262 0.000 1.743 189 H HN -0.075 nan 8.280 nan 0.000 0.547 190 K N 0.775 121.163 120.400 -0.020 0.000 2.161 190 K HA 0.117 4.535 4.320 0.163 0.000 0.205 190 K C -0.197 176.357 176.600 -0.076 0.000 1.035 190 K CA 0.211 56.488 56.287 -0.016 0.000 0.970 190 K CB 0.353 32.846 32.500 -0.012 0.000 0.866 190 K HN 0.173 nan 8.250 nan 0.000 0.461 191 L N 2.273 123.367 121.223 -0.215 0.000 2.281 191 L HA 0.267 4.705 4.340 0.163 0.000 0.285 191 L C -1.033 175.513 176.870 -0.539 0.000 1.074 191 L CA -0.182 54.494 54.840 -0.272 0.000 0.817 191 L CB 0.731 42.680 42.059 -0.183 0.000 1.168 191 L HN 0.086 nan 8.230 nan 0.000 0.434 192 Y N 2.162 122.192 120.300 -0.451 0.000 2.364 192 Y HA 0.783 5.431 4.550 0.163 0.000 0.340 192 Y C 0.199 175.958 175.900 -0.236 0.000 0.975 192 Y CA -0.670 57.203 58.100 -0.377 0.000 1.089 192 Y CB 2.053 40.117 38.460 -0.659 0.000 1.192 192 Y HN 0.664 nan 8.280 nan 0.000 0.454 193 A N 1.644 124.528 122.820 0.108 0.000 2.549 193 A HA 0.744 5.162 4.320 0.163 0.000 0.297 193 A C -1.333 176.240 177.584 -0.019 0.000 1.061 193 A CA -0.802 51.261 52.037 0.044 0.000 0.690 193 A CB 0.559 19.530 19.000 -0.047 0.000 1.287 193 A HN 0.950 nan 8.150 nan 0.000 0.402 194 c N 0.580 119.015 118.600 -0.276 0.000 2.340 194 c HA 0.812 5.480 4.570 0.163 0.000 0.323 194 c C -0.284 173.587 174.090 -0.364 0.000 1.260 194 c CA -0.655 55.301 56.329 -0.621 0.000 1.464 194 c CB 0.231 42.033 42.510 -1.180 0.000 2.156 194 c HN 0.959 nan 8.230 nan 0.000 0.476 195 E N 2.488 122.511 120.200 -0.294 0.000 2.174 195 E HA 0.588 5.036 4.350 0.163 0.000 0.282 195 E C -1.024 175.450 176.600 -0.209 0.000 0.992 195 E CA -0.360 55.920 56.400 -0.200 0.000 0.803 195 E CB 1.399 31.017 29.700 -0.136 0.000 1.090 195 E HN 0.724 nan 8.360 nan 0.000 0.396 196 V N 4.022 123.824 119.914 -0.187 0.000 2.459 196 V HA 0.330 4.548 4.120 0.163 0.000 0.295 196 V C -0.171 175.849 176.094 -0.124 0.000 1.029 196 V CA -0.588 61.604 62.300 -0.180 0.000 0.874 196 V CB 1.930 33.623 31.823 -0.215 0.000 0.985 196 V HN 0.725 nan 8.190 nan 0.000 0.438 197 T N 4.831 119.325 114.554 -0.100 0.000 2.792 197 T HA 0.565 5.013 4.350 0.163 0.000 0.280 197 T C -0.834 173.859 174.700 -0.012 0.000 0.990 197 T CA -0.320 61.745 62.100 -0.058 0.000 0.960 197 T CB 0.555 69.387 68.868 -0.061 0.000 0.939 197 T HN 0.794 nan 8.240 nan 0.000 0.439 198 H N 1.655 120.656 119.070 -0.115 0.000 3.064 198 H HA 0.188 4.842 4.556 0.162 0.000 0.352 198 H C 0.577 175.872 175.328 -0.055 0.000 1.260 198 H CA -0.457 55.527 56.048 -0.107 0.000 1.160 198 H CB 2.048 31.715 29.762 -0.158 0.000 1.879 198 H HN 0.675 nan 8.280 nan 0.000 0.544 199 Q N 2.320 121.750 119.800 -0.617 0.000 2.152 199 Q HA -0.092 4.346 4.340 0.163 0.000 0.206 199 Q C 1.399 177.347 176.000 -0.087 0.000 0.985 199 Q CA 2.201 57.812 55.803 -0.320 0.000 0.863 199 Q CB -0.316 28.211 28.738 -0.351 0.000 0.904 199 Q HN 0.796 nan 8.270 nan 0.000 0.422 200 G N -0.001 108.869 108.800 0.115 0.000 2.848 200 G HA2 0.098 4.156 3.960 0.163 0.000 0.208 200 G HA3 0.098 4.156 3.960 0.163 0.000 0.208 200 G C 0.153 175.135 174.900 0.136 0.000 1.152 200 G CA -0.129 45.102 45.100 0.217 0.000 0.789 200 G HN 0.204 nan 8.290 nan 0.000 0.531 201 L N 1.372 122.657 121.223 0.104 0.000 2.305 201 L HA 0.224 4.662 4.340 0.163 0.000 0.284 201 L C 1.626 178.502 176.870 0.010 0.000 1.013 201 L CA -0.561 54.303 54.840 0.040 0.000 0.819 201 L CB 2.012 44.084 42.059 0.022 0.000 1.227 201 L HN 0.156 nan 8.230 nan 0.000 0.417 202 S N 0.598 116.300 115.700 0.002 0.000 2.442 202 S HA -0.045 4.523 4.470 0.163 0.000 0.236 202 S C 0.675 175.266 174.600 -0.015 0.000 1.007 202 S CA 0.543 58.740 58.200 -0.006 0.000 0.965 202 S CB -0.209 62.988 63.200 -0.005 0.000 0.773 202 S HN 0.712 nan 8.310 nan 0.000 0.504 203 S N -0.247 115.442 115.700 -0.020 0.000 2.550 203 S HA 0.652 5.220 4.470 0.163 0.000 0.270 203 S C -3.545 171.034 174.600 -0.036 0.000 1.145 203 S CA -1.659 56.524 58.200 -0.028 0.000 0.852 203 S CB 0.880 64.063 63.200 -0.027 0.000 1.119 203 S HN -0.007 nan 8.310 nan 0.000 0.465 204 P HA 0.228 nan 4.420 nan 0.000 0.265 204 P C -0.975 176.283 177.300 -0.070 0.000 1.193 204 P CA -0.240 62.824 63.100 -0.060 0.000 0.765 204 P CB 0.369 32.031 31.700 -0.064 0.000 0.823 205 V N 4.262 124.123 119.914 -0.089 0.000 2.407 205 V HA 0.262 4.480 4.120 0.163 0.000 0.278 205 V C 0.472 176.493 176.094 -0.121 0.000 1.037 205 V CA 0.101 62.340 62.300 -0.101 0.000 0.900 205 V CB 1.437 33.190 31.823 -0.118 0.000 0.983 205 V HN 0.496 nan 8.190 nan 0.000 0.459 206 T N 5.898 120.388 114.554 -0.107 0.000 2.770 206 T HA 0.442 4.890 4.350 0.163 0.000 0.283 206 T C -0.332 174.307 174.700 -0.101 0.000 0.988 206 T CA -0.705 61.328 62.100 -0.111 0.000 0.957 206 T CB 0.818 69.633 68.868 -0.088 0.000 0.930 206 T HN 0.399 nan 8.240 nan 0.000 0.443 207 K N 2.543 122.875 120.400 -0.114 0.000 2.221 207 K HA 0.775 5.193 4.320 0.163 0.000 0.258 207 K C -0.267 176.322 176.600 -0.020 0.000 0.944 207 K CA -0.617 55.625 56.287 -0.075 0.000 0.823 207 K CB 1.968 34.402 32.500 -0.110 0.000 1.113 207 K HN 0.821 nan 8.250 nan 0.000 0.431 208 S N 1.005 116.730 115.700 0.042 0.000 2.643 208 S HA 0.820 5.388 4.470 0.163 0.000 0.270 208 S C -1.043 173.676 174.600 0.198 0.000 1.166 208 S CA -0.981 57.263 58.200 0.073 0.000 0.815 208 S CB 1.249 64.436 63.200 -0.022 0.000 1.139 208 S HN 0.510 nan 8.310 nan 0.000 0.472 209 F N -1.098 118.936 119.950 0.140 0.000 2.668 209 F HA 0.719 5.343 4.527 0.163 0.000 0.309 209 F C -1.648 174.256 175.800 0.172 0.000 1.117 209 F CA -1.051 57.031 58.000 0.136 0.000 0.951 209 F CB 1.056 40.143 39.000 0.145 0.000 1.323 209 F HN 0.511 nan 8.300 nan 0.000 0.451 210 N N 2.021 120.923 118.700 0.336 0.000 2.424 210 N HA 0.263 5.101 4.740 0.163 0.000 0.271 210 N C -0.849 174.910 175.510 0.415 0.000 0.985 210 N CA -0.684 52.500 53.050 0.223 0.000 0.921 210 N CB 2.095 40.663 38.487 0.134 0.000 1.149 210 N HN 0.762 nan 8.380 nan 0.000 0.492 211 R N 0.990 121.722 120.500 0.386 0.000 2.494 211 R HA 0.009 4.447 4.340 0.163 0.000 0.291 211 R C 0.942 177.375 176.300 0.223 0.000 0.953 211 R CA 1.410 57.729 56.100 0.364 0.000 1.098 211 R CB -0.226 30.122 30.300 0.081 0.000 0.911 211 R HN 0.854 nan 8.270 nan 0.000 0.407 212 G N 2.764 111.691 108.800 0.211 0.000 2.143 212 G HA2 -0.337 3.721 3.960 0.163 0.000 0.248 212 G HA3 -0.337 3.721 3.960 0.163 0.000 0.248 212 G C -0.104 174.867 174.900 0.119 0.000 0.991 212 G CA 0.365 45.544 45.100 0.131 0.000 0.689 212 G HN 0.909 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.297 120.200 0.161 0.000 2.725 213 E HA 0.000 4.448 4.350 0.163 0.000 0.291 213 E CA 0.000 56.483 56.400 0.138 0.000 0.976 213 E CB 0.000 29.753 29.700 0.089 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440