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 3kym_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKS 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 0.000 176.256 176.300 -0.073 0.000 2.045 1 D CA 0.000 53.922 54.000 -0.131 0.000 0.868 1 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 2 I N 0.923 121.458 120.570 -0.059 0.000 2.752 2 I HA 0.115 4.284 4.170 -0.000 0.000 0.287 2 I C 0.545 176.649 176.117 -0.022 0.000 1.188 2 I CA 0.582 61.863 61.300 -0.031 0.000 1.427 2 I CB 0.507 38.492 38.000 -0.025 0.000 1.365 2 I HN 0.308 nan 8.210 nan 0.000 0.585 3 Q N 5.378 125.172 119.800 -0.009 0.000 2.365 3 Q HA 0.589 4.929 4.340 -0.000 0.000 0.269 3 Q C -1.220 174.785 176.000 0.008 0.000 1.061 3 Q CA -0.839 54.965 55.803 0.002 0.000 0.816 3 Q CB 2.189 30.930 28.738 0.005 0.000 1.325 3 Q HN 0.406 nan 8.270 nan 0.000 0.446 4 M N 1.846 121.455 119.600 0.015 0.000 2.253 4 M HA 0.481 4.961 4.480 -0.000 0.000 0.314 4 M C -1.023 175.301 176.300 0.040 0.000 1.019 4 M CA -0.519 54.788 55.300 0.011 0.000 0.932 4 M CB 1.393 33.983 32.600 -0.017 0.000 1.606 4 M HN 0.486 nan 8.290 nan 0.000 0.430 5 T N 2.578 117.159 114.554 0.045 0.000 2.861 5 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 5 T C -0.428 174.318 174.700 0.076 0.000 1.003 5 T CA -0.788 61.348 62.100 0.061 0.000 0.977 5 T CB 1.973 70.873 68.868 0.054 0.000 0.996 5 T HN 0.499 nan 8.240 nan 0.000 0.448 6 Q N 2.004 121.858 119.800 0.090 0.000 2.357 6 Q HA 0.529 4.869 4.340 -0.000 0.000 0.266 6 Q C -0.463 175.596 176.000 0.099 0.000 1.021 6 Q CA -0.705 55.167 55.803 0.116 0.000 0.784 6 Q CB 1.558 30.379 28.738 0.138 0.000 1.243 6 Q HN 0.804 nan 8.270 nan 0.000 0.465 7 S N 2.030 117.789 115.700 0.098 0.000 2.489 7 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 7 S C -2.501 172.145 174.600 0.076 0.000 1.151 7 S CA -1.515 56.730 58.200 0.075 0.000 1.082 7 S CB 1.435 64.672 63.200 0.062 0.000 1.019 7 S HN 0.216 nan 8.310 nan 0.000 0.492 8 P HA 0.305 nan 4.420 nan 0.000 0.277 8 P C 1.231 178.565 177.300 0.057 0.000 1.276 8 P CA -0.426 62.704 63.100 0.050 0.000 0.788 8 P CB 0.100 31.824 31.700 0.041 0.000 1.114 9 G N -0.601 108.227 108.800 0.047 0.000 2.434 9 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.214 9 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.214 9 G C -0.085 174.846 174.900 0.051 0.000 1.202 9 G CA 0.919 46.047 45.100 0.047 0.000 0.788 9 G HN 0.521 nan 8.290 nan 0.000 0.539 10 T N 0.490 115.072 114.554 0.047 0.000 2.824 10 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 10 T C -1.533 173.209 174.700 0.070 0.000 0.993 10 T CA -0.422 61.716 62.100 0.062 0.000 0.967 10 T CB 2.367 71.261 68.868 0.043 0.000 0.960 10 T HN 0.117 nan 8.240 nan 0.000 0.441 11 L N 3.207 124.488 121.223 0.096 0.000 2.341 11 L HA 0.751 5.090 4.340 -0.000 0.000 0.278 11 L C -0.719 176.237 176.870 0.142 0.000 1.005 11 L CA -0.453 54.444 54.840 0.094 0.000 0.818 11 L CB 1.616 43.715 42.059 0.066 0.000 1.259 11 L HN 0.600 nan 8.230 nan 0.000 0.418 12 S N 6.391 122.175 115.700 0.141 0.000 2.498 12 S HA 0.867 5.337 4.470 -0.000 0.000 0.317 12 S C -0.518 174.186 174.600 0.174 0.000 1.090 12 S CA -0.555 57.763 58.200 0.197 0.000 1.089 12 S CB 1.031 64.366 63.200 0.225 0.000 0.997 12 S HN 0.575 nan 8.310 nan 0.000 0.470 13 L N 0.996 122.350 121.223 0.218 0.000 2.397 13 L HA 0.617 4.957 4.340 -0.000 0.000 0.251 13 L C -0.257 176.739 176.870 0.211 0.000 1.064 13 L CA -0.912 54.031 54.840 0.172 0.000 0.859 13 L CB 2.124 44.257 42.059 0.122 0.000 1.468 13 L HN 0.464 nan 8.230 nan 0.000 0.411 14 S N 0.720 116.506 115.700 0.143 0.000 2.654 14 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 14 S C -2.576 172.138 174.600 0.189 0.000 1.180 14 S CA -1.071 57.210 58.200 0.135 0.000 1.021 14 S CB 1.453 64.685 63.200 0.053 0.000 1.018 14 S HN 0.344 nan 8.310 nan 0.000 0.532 15 P HA 0.279 nan 4.420 nan 0.000 0.271 15 P C 0.777 178.113 177.300 0.061 0.000 1.218 15 P CA 0.394 63.609 63.100 0.193 0.000 0.780 15 P CB 0.544 32.371 31.700 0.212 0.000 0.901 16 G N 1.290 110.091 108.800 0.002 0.000 2.258 16 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.233 16 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.233 16 G C 0.290 175.165 174.900 -0.042 0.000 1.006 16 G CA 0.154 45.239 45.100 -0.026 0.000 0.620 16 G HN 0.608 nan 8.290 nan 0.000 0.511 17 E N 0.297 120.478 120.200 -0.031 0.000 2.397 17 E HA 0.525 4.874 4.350 -0.000 0.000 0.254 17 E C 0.759 177.310 176.600 -0.082 0.000 1.231 17 E CA -0.576 55.800 56.400 -0.040 0.000 0.954 17 E CB 0.326 30.019 29.700 -0.010 0.000 1.024 17 E HN 0.365 nan 8.360 nan 0.000 0.481 18 R N 0.430 120.882 120.500 -0.079 0.000 2.346 18 R HA 0.540 4.879 4.340 -0.000 0.000 0.311 18 R C -1.545 174.690 176.300 -0.108 0.000 0.983 18 R CA -0.412 55.624 56.100 -0.108 0.000 0.880 18 R CB 1.174 31.419 30.300 -0.091 0.000 1.100 18 R HN 0.430 nan 8.270 nan 0.000 0.453 19 A N 2.852 125.580 122.820 -0.153 0.000 2.330 19 A HA 0.522 4.842 4.320 -0.000 0.000 0.327 19 A C -0.916 176.568 177.584 -0.166 0.000 1.155 19 A CA -0.625 51.320 52.037 -0.153 0.000 0.803 19 A CB 1.497 20.376 19.000 -0.202 0.000 1.208 19 A HN 0.745 nan 8.150 nan 0.000 0.477 20 T N 1.894 116.372 114.554 -0.127 0.000 2.847 20 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 20 T C -0.796 173.842 174.700 -0.102 0.000 0.998 20 T CA -0.283 61.745 62.100 -0.120 0.000 0.967 20 T CB 0.655 69.477 68.868 -0.075 0.000 0.954 20 T HN 0.319 nan 8.240 nan 0.000 0.441 21 L N 2.715 123.851 121.223 -0.146 0.000 2.313 21 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 21 L C 0.262 177.165 176.870 0.056 0.000 1.013 21 L CA -0.304 54.487 54.840 -0.082 0.000 0.816 21 L CB 2.008 43.955 42.059 -0.187 0.000 1.236 21 L HN 0.665 nan 8.230 nan 0.000 0.419 22 S N 1.517 117.300 115.700 0.139 0.000 2.525 22 S HA 0.555 5.025 4.470 -0.000 0.000 0.278 22 S C -0.611 174.173 174.600 0.308 0.000 1.234 22 S CA -0.607 57.713 58.200 0.201 0.000 1.058 22 S CB 1.183 64.456 63.200 0.122 0.000 0.983 22 S HN 0.709 nan 8.310 nan 0.000 0.495 23 c N 5.041 123.851 118.600 0.350 0.000 2.516 23 c HA 0.653 5.223 4.570 -0.000 0.000 0.338 23 c C -0.671 173.557 174.090 0.231 0.000 1.132 23 c CA -0.561 55.916 56.329 0.246 0.000 1.310 23 c CB 0.210 42.787 42.510 0.111 0.000 1.898 23 c HN 1.027 nan 8.230 nan 0.000 0.452 24 R N 3.314 123.903 120.500 0.150 0.000 2.803 24 R HA 0.847 5.187 4.340 -0.000 0.000 0.276 24 R C -0.706 175.656 176.300 0.103 0.000 0.978 24 R CA -0.401 55.786 56.100 0.146 0.000 0.939 24 R CB 2.191 32.551 30.300 0.100 0.000 1.179 24 R HN 0.856 nan 8.270 nan 0.000 0.472 25 A N 0.681 123.569 122.820 0.114 0.000 2.342 25 A HA 0.371 4.691 4.320 -0.000 0.000 0.323 25 A C 0.566 178.181 177.584 0.051 0.000 1.125 25 A CA -0.606 51.477 52.037 0.077 0.000 0.785 25 A CB 1.637 20.706 19.000 0.115 0.000 1.221 25 A HN 0.762 nan 8.150 nan 0.000 0.463 26 S N 0.573 116.291 115.700 0.030 0.000 2.374 26 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 26 S C 0.915 175.528 174.600 0.021 0.000 1.037 26 S CA 1.980 60.192 58.200 0.020 0.000 1.024 26 S CB -0.222 62.982 63.200 0.007 0.000 0.861 26 S HN 0.871 nan 8.310 nan 0.000 0.456 27 Q N 0.056 119.872 119.800 0.026 0.000 2.379 27 Q HA 0.436 4.776 4.340 -0.000 0.000 0.278 27 Q C -0.830 175.198 176.000 0.047 0.000 1.068 27 Q CA -0.524 55.296 55.803 0.029 0.000 0.816 27 Q CB 1.513 30.263 28.738 0.019 0.000 1.387 27 Q HN 0.021 nan 8.270 nan 0.000 0.413 28 S N 1.023 116.750 115.700 0.045 0.000 3.897 28 S HA -0.085 4.385 4.470 -0.000 0.000 0.466 28 S C 0.695 175.346 174.600 0.085 0.000 1.095 28 S CA 0.573 58.806 58.200 0.055 0.000 1.179 28 S CB -0.751 62.469 63.200 0.034 0.000 0.777 28 S HN 0.711 nan 8.310 nan 0.000 0.521 29 V N 3.220 123.211 119.914 0.129 0.000 3.039 29 V HA 0.363 4.483 4.120 -0.000 0.000 0.369 29 V C 1.251 177.429 176.094 0.140 0.000 1.344 29 V CA 0.159 62.548 62.300 0.148 0.000 1.270 29 V CB -1.118 30.756 31.823 0.085 0.000 1.284 29 V HN 0.929 nan 8.190 nan 0.000 0.518 30 S N 2.259 118.007 115.700 0.079 0.000 4.158 30 S HA -0.346 4.124 4.470 -0.000 0.000 0.538 30 S C 1.359 175.879 174.600 -0.133 0.000 1.651 30 S CA 3.108 61.276 58.200 -0.052 0.000 4.023 30 S CB -1.318 61.851 63.200 -0.051 0.000 1.272 30 S HN 1.687 nan 8.310 nan 0.000 0.455 31 S N -0.428 114.937 115.700 -0.558 0.000 2.902 31 S HA 0.456 4.925 4.470 -0.000 0.000 0.250 31 S C -0.642 173.559 174.600 -0.665 0.000 1.046 31 S CA -0.409 57.543 58.200 -0.414 0.000 1.069 31 S CB 0.200 63.193 63.200 -0.345 0.000 0.967 31 S HN 0.517 nan 8.310 nan 0.000 0.530 32 Y N 1.919 122.047 120.300 -0.287 0.000 2.845 32 Y HA 0.544 5.094 4.550 -0.000 0.000 0.385 32 Y C 0.099 175.394 175.900 -1.008 0.000 1.133 32 Y CA -1.244 56.266 58.100 -0.983 0.000 1.660 32 Y CB 0.024 37.838 38.460 -1.076 0.000 1.683 32 Y HN 0.276 nan 8.280 nan 0.000 0.503 33 L N 1.366 122.255 121.223 -0.558 0.000 2.346 33 L HA 0.877 5.216 4.340 -0.000 0.000 0.274 33 L C -0.324 176.459 176.870 -0.145 0.000 1.007 33 L CA -0.794 53.699 54.840 -0.578 0.000 0.818 33 L CB 1.903 43.263 42.059 -1.165 0.000 1.284 33 L HN 0.305 nan 8.230 nan 0.000 0.424 34 A N 3.105 125.802 122.820 -0.205 0.000 2.398 34 A HA 0.624 4.944 4.320 -0.000 0.000 0.301 34 A C -1.826 175.519 177.584 -0.398 0.000 1.041 34 A CA -0.491 51.462 52.037 -0.140 0.000 0.711 34 A CB 0.844 19.850 19.000 0.010 0.000 1.240 34 A HN 0.675 nan 8.150 nan 0.000 0.420 35 W N 0.605 121.733 121.300 -0.285 0.000 2.516 35 W HA 0.702 5.362 4.660 -0.000 0.000 0.343 35 W C -0.660 175.596 176.519 -0.438 0.000 1.094 35 W CA 0.188 57.429 57.345 -0.173 0.000 1.250 35 W CB 1.215 30.639 29.460 -0.059 0.000 1.308 35 W HN 0.625 nan 8.180 nan 0.000 0.588 36 Y N 0.351 120.883 120.300 0.385 0.000 2.576 36 Y HA 0.358 4.908 4.550 -0.000 0.000 0.346 36 Y C -0.213 175.801 175.900 0.190 0.000 1.018 36 Y CA -1.417 56.833 58.100 0.249 0.000 1.050 36 Y CB 2.048 40.654 38.460 0.243 0.000 1.280 36 Y HN 0.277 nan 8.280 nan 0.000 0.474 37 Q N 1.638 121.537 119.800 0.165 0.000 2.342 37 Q HA 0.423 4.763 4.340 -0.000 0.000 0.267 37 Q C -1.563 174.423 176.000 -0.023 0.000 1.038 37 Q CA -0.865 54.857 55.803 -0.136 0.000 0.832 37 Q CB 2.042 30.648 28.738 -0.218 0.000 1.323 37 Q HN 0.764 nan 8.270 nan 0.000 0.448 38 Q N 3.247 122.987 119.800 -0.099 0.000 2.616 38 Q HA 0.266 4.606 4.340 -0.000 0.000 0.250 38 Q C -1.306 174.687 176.000 -0.011 0.000 0.991 38 Q CA -0.322 55.494 55.803 0.023 0.000 0.707 38 Q CB 1.196 30.034 28.738 0.166 0.000 1.247 38 Q HN 0.512 nan 8.270 nan 0.000 0.491 39 K N 2.248 122.647 120.400 -0.002 0.000 2.276 39 K HA 0.199 4.519 4.320 -0.000 0.000 0.259 39 K C -2.397 174.231 176.600 0.046 0.000 1.001 39 K CA -1.434 54.870 56.287 0.029 0.000 0.927 39 K CB 0.005 32.531 32.500 0.042 0.000 0.969 39 K HN 0.271 nan 8.250 nan 0.000 0.490 40 P HA -0.060 nan 4.420 nan 0.000 0.258 40 P C 0.446 177.773 177.300 0.045 0.000 1.187 40 P CA 1.047 64.180 63.100 0.056 0.000 0.767 40 P CB 0.331 32.066 31.700 0.058 0.000 0.770 41 G N 2.243 111.068 108.800 0.042 0.000 2.162 41 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 41 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 41 G C 0.042 174.958 174.900 0.027 0.000 0.976 41 G CA -0.132 44.987 45.100 0.032 0.000 0.655 41 G HN 0.576 nan 8.290 nan 0.000 0.533 42 Q N -0.237 119.582 119.800 0.031 0.000 2.306 42 Q HA 0.768 5.107 4.340 -0.000 0.000 0.269 42 Q C 0.593 176.609 176.000 0.026 0.000 1.053 42 Q CA -0.532 55.287 55.803 0.027 0.000 0.879 42 Q CB 1.517 30.274 28.738 0.031 0.000 1.344 42 Q HN 0.757 nan 8.270 nan 0.000 0.464 43 A N 1.403 124.236 122.820 0.021 0.000 2.475 43 A HA 0.272 4.592 4.320 -0.000 0.000 0.239 43 A C -2.127 175.479 177.584 0.038 0.000 1.087 43 A CA -0.572 51.477 52.037 0.019 0.000 0.779 43 A CB -0.688 18.323 19.000 0.019 0.000 1.036 43 A HN 0.410 nan 8.150 nan 0.000 0.506 44 P HA 0.485 nan 4.420 nan 0.000 0.277 44 P C -0.713 176.665 177.300 0.130 0.000 1.276 44 P CA -0.308 62.853 63.100 0.101 0.000 0.788 44 P CB 0.486 32.242 31.700 0.094 0.000 1.114 45 R N -0.584 120.028 120.500 0.186 0.000 2.707 45 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 45 R C -1.362 175.054 176.300 0.194 0.000 1.011 45 R CA -1.127 55.076 56.100 0.171 0.000 0.893 45 R CB 0.258 30.601 30.300 0.073 0.000 1.233 45 R HN 0.130 nan 8.270 nan 0.000 0.464 46 L N 2.186 123.474 121.223 0.109 0.000 2.485 46 L HA 0.159 4.499 4.340 -0.000 0.000 0.275 46 L C -0.021 176.785 176.870 -0.108 0.000 1.207 46 L CA 0.359 55.112 54.840 -0.145 0.000 0.855 46 L CB 0.596 42.602 42.059 -0.090 0.000 1.114 46 L HN 0.856 nan 8.230 nan 0.000 0.485 47 L N 4.437 125.569 121.223 -0.152 0.000 2.586 47 L HA 0.349 4.688 4.340 -0.000 0.000 0.204 47 L C -0.016 176.821 176.870 -0.055 0.000 1.053 47 L CA -0.019 54.735 54.840 -0.143 0.000 0.856 47 L CB 0.187 42.084 42.059 -0.269 0.000 1.192 47 L HN 0.386 nan 8.230 nan 0.000 0.484 48 I N 0.045 120.622 120.570 0.012 0.000 2.582 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 48 I C -1.228 174.951 176.117 0.103 0.000 1.066 48 I CA -0.745 60.594 61.300 0.065 0.000 1.053 48 I CB 2.171 40.266 38.000 0.159 0.000 1.241 48 I HN 0.001 nan 8.210 nan 0.000 0.421 49 Y N 2.078 122.403 120.300 0.042 0.000 2.549 49 Y HA 0.549 5.099 4.550 -0.000 0.000 0.339 49 Y C -0.031 175.954 175.900 0.141 0.000 1.053 49 Y CA -1.087 57.058 58.100 0.076 0.000 1.105 49 Y CB 0.900 39.373 38.460 0.020 0.000 1.258 49 Y HN 0.595 nan 8.280 nan 0.000 0.478 50 D N 1.446 122.085 120.400 0.399 0.000 2.723 50 D HA -0.246 4.393 4.640 -0.000 0.000 0.236 50 D C 1.063 177.419 176.300 0.093 0.000 1.138 50 D CA 1.487 55.646 54.000 0.265 0.000 0.676 50 D CB -1.276 39.701 40.800 0.295 0.000 1.069 50 D HN 1.417 nan 8.370 nan 0.000 0.430 51 A N -1.641 121.250 122.820 0.117 0.000 1.693 51 A HA -0.405 3.915 4.320 -0.000 0.000 0.227 51 A C 1.934 179.637 177.584 0.198 0.000 0.457 51 A CA 2.919 55.096 52.037 0.233 0.000 1.106 51 A CB -1.820 17.373 19.000 0.322 0.000 1.453 51 A HN 1.061 nan 8.150 nan 0.000 0.714 52 S N -0.479 115.258 115.700 0.061 0.000 2.520 52 S HA 0.264 4.734 4.470 -0.000 0.000 0.219 52 S C 0.303 174.849 174.600 -0.089 0.000 1.028 52 S CA 0.264 58.468 58.200 0.006 0.000 0.921 52 S CB 0.082 63.281 63.200 -0.002 0.000 0.844 52 S HN 0.710 nan 8.310 nan 0.000 0.495 53 N N 2.337 120.888 118.700 -0.248 0.000 2.456 53 N HA 0.367 5.107 4.740 -0.000 0.000 0.288 53 N C -0.721 174.591 175.510 -0.329 0.000 1.059 53 N CA -0.348 52.471 53.050 -0.386 0.000 0.946 53 N CB 0.749 38.801 38.487 -0.726 0.000 1.150 53 N HN 0.181 nan 8.380 nan 0.000 0.479 54 R N 0.958 121.366 120.500 -0.154 0.000 2.296 54 R HA 0.320 4.659 4.340 -0.000 0.000 0.323 54 R C 0.215 176.532 176.300 0.028 0.000 1.067 54 R CA -0.327 55.747 56.100 -0.044 0.000 0.946 54 R CB 0.337 30.640 30.300 0.006 0.000 0.991 54 R HN 0.678 nan 8.270 nan 0.000 0.448 55 A N 3.253 126.131 122.820 0.097 0.000 2.555 55 A HA 0.018 4.338 4.320 -0.000 0.000 0.233 55 A C 0.167 177.807 177.584 0.094 0.000 1.060 55 A CA 0.001 52.135 52.037 0.160 0.000 0.759 55 A CB 0.102 19.171 19.000 0.115 0.000 0.995 55 A HN 0.754 nan 8.150 nan 0.000 0.506 56 T N 1.056 115.667 114.554 0.095 0.000 2.937 56 T HA 0.407 4.757 4.350 -0.000 0.000 0.316 56 T C 1.651 176.382 174.700 0.052 0.000 1.079 56 T CA 0.928 63.068 62.100 0.068 0.000 1.131 56 T CB 0.590 69.492 68.868 0.056 0.000 1.000 56 T HN 2.196 nan 8.240 nan 0.000 0.549 57 G N 1.475 110.304 108.800 0.049 0.000 2.320 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 57 G C 0.256 175.190 174.900 0.056 0.000 1.033 57 G CA -0.246 44.882 45.100 0.047 0.000 0.620 57 G HN 0.683 nan 8.290 nan 0.000 0.517 58 I N 3.395 123.997 120.570 0.053 0.000 2.668 58 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 58 I C -0.926 175.264 176.117 0.122 0.000 1.168 58 I CA -2.338 58.999 61.300 0.063 0.000 1.424 58 I CB -0.166 37.840 38.000 0.009 0.000 1.377 58 I HN 0.004 nan 8.210 nan 0.000 0.560 59 P HA -0.061 nan 4.420 nan 0.000 0.273 59 P C 0.383 177.780 177.300 0.162 0.000 1.237 59 P CA 0.203 63.415 63.100 0.187 0.000 0.813 59 P CB 0.627 32.483 31.700 0.260 0.000 0.930 60 A N 1.098 123.960 122.820 0.069 0.000 2.095 60 A HA -0.065 4.255 4.320 -0.000 0.000 0.212 60 A C 1.998 179.570 177.584 -0.019 0.000 1.162 60 A CA 0.546 52.600 52.037 0.029 0.000 0.753 60 A CB -0.609 18.392 19.000 0.003 0.000 0.840 60 A HN 0.613 nan 8.150 nan 0.000 0.468 61 R N -0.941 119.498 120.500 -0.101 0.000 2.075 61 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 61 R C -0.218 175.918 176.300 -0.274 0.000 1.126 61 R CA 0.495 56.449 56.100 -0.243 0.000 0.963 61 R CB -0.837 29.232 30.300 -0.385 0.000 0.858 61 R HN 0.304 nan 8.270 nan 0.000 0.435 62 F N 2.895 122.792 119.950 -0.089 0.000 2.578 62 F HA 0.065 4.592 4.527 -0.000 0.000 0.376 62 F C 0.640 176.366 175.800 -0.124 0.000 1.085 62 F CA 0.323 58.247 58.000 -0.125 0.000 1.260 62 F CB 0.694 39.635 39.000 -0.097 0.000 1.095 62 F HN 0.169 nan 8.300 nan 0.000 0.573 63 S N 0.769 116.475 115.700 0.010 0.000 2.556 63 S HA 0.881 5.351 4.470 -0.000 0.000 0.271 63 S C -0.540 174.001 174.600 -0.097 0.000 1.135 63 S CA -0.908 57.273 58.200 -0.032 0.000 0.858 63 S CB 1.706 64.883 63.200 -0.038 0.000 1.114 63 S HN 0.901 nan 8.310 nan 0.000 0.468 64 G N 0.359 109.130 108.800 -0.049 0.000 2.482 64 G HA2 0.732 4.692 3.960 -0.000 0.000 0.317 64 G HA3 0.732 4.692 3.960 -0.000 0.000 0.317 64 G C -0.869 174.087 174.900 0.093 0.000 1.241 64 G CA -0.772 44.336 45.100 0.012 0.000 0.967 64 G HN 1.461 nan 8.290 nan 0.000 0.482 65 S N -0.374 115.423 115.700 0.163 0.000 2.535 65 S HA 0.935 5.405 4.470 -0.000 0.000 0.272 65 S C 0.005 174.648 174.600 0.071 0.000 1.149 65 S CA 0.057 58.315 58.200 0.097 0.000 0.888 65 S CB 1.729 64.940 63.200 0.018 0.000 1.110 65 S HN 2.541 nan 8.310 nan 0.000 0.463 66 G N 0.943 109.693 108.800 -0.082 0.000 2.270 66 G HA2 0.434 4.393 3.960 -0.000 0.000 0.268 66 G HA3 0.434 4.393 3.960 -0.000 0.000 0.268 66 G C -0.824 173.707 174.900 -0.615 0.000 1.312 66 G CA -0.134 44.744 45.100 -0.370 0.000 1.050 66 G HN 1.648 nan 8.290 nan 0.000 0.474 67 S N -1.570 113.527 115.700 -1.005 0.000 2.611 67 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 67 S C 0.824 175.080 174.600 -0.574 0.000 1.131 67 S CA 1.057 58.834 58.200 -0.706 0.000 0.826 67 S CB 0.888 63.909 63.200 -0.298 0.000 1.095 67 S HN 2.838 nan 8.310 nan 0.000 0.461 68 G N 2.035 110.733 108.800 -0.170 0.000 2.646 68 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.324 68 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.324 68 G C 1.129 176.075 174.900 0.076 0.000 1.195 68 G CA 1.902 46.993 45.100 -0.014 0.000 0.976 68 G HN 1.542 nan 8.290 nan 0.000 0.546 69 T N -0.460 114.101 114.554 0.012 0.000 2.985 69 T HA 0.247 4.597 4.350 -0.000 0.000 0.266 69 T C 0.876 175.618 174.700 0.070 0.000 1.076 69 T CA 1.752 63.886 62.100 0.057 0.000 1.135 69 T CB 0.139 69.020 68.868 0.022 0.000 0.890 69 T HN 0.501 nan 8.240 nan 0.000 0.480 70 E N 1.094 121.217 120.200 -0.128 0.000 2.055 70 E HA 0.511 4.860 4.350 -0.000 0.000 0.274 70 E C -1.537 174.806 176.600 -0.429 0.000 0.949 70 E CA -0.331 55.965 56.400 -0.173 0.000 0.775 70 E CB 0.773 30.366 29.700 -0.179 0.000 1.097 70 E HN 0.397 nan 8.360 nan 0.000 0.404 71 F N 0.320 120.315 119.950 0.076 0.000 2.578 71 F HA 0.359 4.886 4.527 -0.000 0.000 0.311 71 F C 0.250 176.196 175.800 0.242 0.000 1.094 71 F CA -0.551 57.540 58.000 0.153 0.000 0.923 71 F CB 2.462 41.555 39.000 0.155 0.000 1.230 71 F HN -0.016 nan 8.300 nan 0.000 0.450 72 T N 3.346 118.157 114.554 0.428 0.000 2.912 72 T HA 0.506 4.855 4.350 -0.000 0.000 0.299 72 T C -1.761 172.947 174.700 0.014 0.000 1.052 72 T CA -0.509 61.732 62.100 0.235 0.000 0.996 72 T CB 1.915 70.826 68.868 0.072 0.000 1.070 72 T HN 0.400 nan 8.240 nan 0.000 0.465 73 L N 2.680 123.645 121.223 -0.431 0.000 2.282 73 L HA 0.737 5.077 4.340 -0.000 0.000 0.288 73 L C -0.174 176.433 176.870 -0.438 0.000 1.033 73 L CA 0.207 54.562 54.840 -0.809 0.000 0.807 73 L CB 1.537 42.569 42.059 -1.710 0.000 1.209 73 L HN 0.627 nan 8.230 nan 0.000 0.423 74 T N 6.157 120.529 114.554 -0.302 0.000 2.841 74 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 74 T C -0.559 174.008 174.700 -0.222 0.000 1.000 74 T CA -0.302 61.665 62.100 -0.221 0.000 0.977 74 T CB 0.613 69.391 68.868 -0.150 0.000 0.979 74 T HN 0.453 nan 8.240 nan 0.000 0.446 75 I N 4.034 124.446 120.570 -0.264 0.000 2.437 75 I HA 0.190 4.359 4.170 -0.000 0.000 0.279 75 I C 1.619 177.556 176.117 -0.299 0.000 1.028 75 I CA -0.530 60.548 61.300 -0.369 0.000 1.142 75 I CB 1.789 39.528 38.000 -0.434 0.000 1.266 75 I HN 0.774 nan 8.210 nan 0.000 0.461 76 S N 3.299 118.835 115.700 -0.274 0.000 2.374 76 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 76 S C 0.906 175.399 174.600 -0.179 0.000 1.037 76 S CA 0.853 58.938 58.200 -0.191 0.000 1.024 76 S CB 0.014 63.117 63.200 -0.160 0.000 0.861 76 S HN 0.570 nan 8.310 nan 0.000 0.456 77 S N 0.283 115.852 115.700 -0.219 0.000 2.572 77 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 77 S C -1.184 173.283 174.600 -0.223 0.000 1.150 77 S CA -0.886 57.206 58.200 -0.179 0.000 0.944 77 S CB 0.886 64.010 63.200 -0.127 0.000 1.071 77 S HN 0.283 nan 8.310 nan 0.000 0.479 78 L N 4.507 125.609 121.223 -0.201 0.000 2.369 78 L HA 0.393 4.733 4.340 -0.000 0.000 0.279 78 L C 0.780 177.552 176.870 -0.163 0.000 1.108 78 L CA 0.331 55.010 54.840 -0.270 0.000 0.852 78 L CB 0.591 42.454 42.059 -0.327 0.000 1.169 78 L HN 0.790 nan 8.230 nan 0.000 0.452 79 Q N 1.305 121.007 119.800 -0.163 0.000 2.397 79 Q HA 0.212 4.552 4.340 -0.000 0.000 0.193 79 Q C 1.301 177.339 176.000 0.064 0.000 1.083 79 Q CA 0.085 55.866 55.803 -0.037 0.000 1.108 79 Q CB 0.693 29.415 28.738 -0.025 0.000 1.172 79 Q HN 0.579 nan 8.270 nan 0.000 0.617 80 S N 0.037 115.834 115.700 0.161 0.000 2.461 80 S HA -0.084 4.385 4.470 -0.000 0.000 0.228 80 S C 0.669 175.480 174.600 0.352 0.000 1.005 80 S CA 1.015 59.406 58.200 0.318 0.000 0.942 80 S CB -0.043 63.266 63.200 0.182 0.000 0.776 80 S HN 0.489 nan 8.310 nan 0.000 0.514 81 E N 0.991 121.304 120.200 0.188 0.000 2.447 81 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 81 E C 0.605 177.306 176.600 0.167 0.000 1.028 81 E CA 0.244 56.748 56.400 0.172 0.000 0.876 81 E CB -0.002 29.778 29.700 0.133 0.000 0.885 81 E HN 0.225 nan 8.360 nan 0.000 0.500 82 D N 0.485 120.919 120.400 0.056 0.000 2.317 82 D HA -0.040 4.599 4.640 -0.000 0.000 0.211 82 D C -0.263 176.063 176.300 0.043 0.000 0.966 82 D CA 0.368 54.408 54.000 0.066 0.000 0.876 82 D CB -0.097 40.592 40.800 -0.184 0.000 0.927 82 D HN 0.159 nan 8.370 nan 0.000 0.519 83 F N 1.173 121.238 119.950 0.193 0.000 2.604 83 F HA 0.308 4.835 4.527 -0.000 0.000 0.337 83 F C 1.003 176.900 175.800 0.160 0.000 1.294 83 F CA -0.409 57.696 58.000 0.174 0.000 1.066 83 F CB -0.169 38.894 39.000 0.105 0.000 1.391 83 F HN -0.168 nan 8.300 nan 0.000 0.652 84 A N 1.739 124.748 122.820 0.315 0.000 2.548 84 A HA 0.916 5.236 4.320 -0.000 0.000 0.282 84 A C -1.093 176.534 177.584 0.072 0.000 1.288 84 A CA -0.722 51.362 52.037 0.078 0.000 0.748 84 A CB 1.063 19.918 19.000 -0.242 0.000 1.339 84 A HN 0.122 nan 8.150 nan 0.000 0.475 85 V N -0.194 119.647 119.914 -0.121 0.000 2.581 85 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 85 V C -1.532 174.391 176.094 -0.285 0.000 1.041 85 V CA -0.310 61.938 62.300 -0.087 0.000 0.907 85 V CB 1.120 32.884 31.823 -0.099 0.000 0.994 85 V HN 0.661 nan 8.190 nan 0.000 0.442 86 Y N 2.807 123.045 120.300 -0.103 0.000 2.361 86 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 86 Y C -0.713 175.211 175.900 0.040 0.000 0.965 86 Y CA -0.778 57.364 58.100 0.071 0.000 1.091 86 Y CB 1.789 40.347 38.460 0.163 0.000 1.182 86 Y HN 0.536 nan 8.280 nan 0.000 0.450 87 Y N 1.941 122.515 120.300 0.458 0.000 2.393 87 Y HA 0.553 5.103 4.550 -0.000 0.000 0.341 87 Y C 0.260 176.288 175.900 0.213 0.000 0.988 87 Y CA -1.266 57.038 58.100 0.340 0.000 1.078 87 Y CB 1.335 39.999 38.460 0.340 0.000 1.203 87 Y HN 0.747 nan 8.280 nan 0.000 0.453 88 c N 2.094 120.707 118.600 0.022 0.000 2.358 88 c HA 0.790 5.359 4.570 -0.000 0.000 0.354 88 c C -0.568 173.264 174.090 -0.431 0.000 1.183 88 c CA -0.604 55.424 56.329 -0.500 0.000 2.150 88 c CB 1.321 43.161 42.510 -1.116 0.000 2.361 88 c HN 0.887 nan 8.230 nan 0.000 0.535 89 Q N 1.448 120.947 119.800 -0.501 0.000 2.315 89 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 89 Q C -1.377 174.439 176.000 -0.306 0.000 1.053 89 Q CA -0.077 55.413 55.803 -0.522 0.000 0.817 89 Q CB 2.371 30.732 28.738 -0.627 0.000 1.326 89 Q HN 0.981 nan 8.270 nan 0.000 0.423 90 Q N 1.677 121.343 119.800 -0.223 0.000 2.215 90 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 90 Q C -1.039 174.976 176.000 0.025 0.000 0.972 90 Q CA -0.278 55.415 55.803 -0.182 0.000 0.889 90 Q CB 0.848 29.477 28.738 -0.183 0.000 1.281 90 Q HN 0.667 nan 8.270 nan 0.000 0.456 91 Y N -1.949 118.352 120.300 0.003 0.000 2.810 91 Y HA 0.437 4.987 4.550 -0.001 0.000 0.244 91 Y C -0.157 175.673 175.900 -0.116 0.000 1.092 91 Y CA -0.863 57.228 58.100 -0.016 0.000 1.130 91 Y CB -0.213 38.245 38.460 -0.004 0.000 1.219 91 Y HN 0.719 nan 8.280 nan 0.000 0.616 92 D N 2.048 122.346 120.400 -0.171 0.000 2.084 92 D HA -0.003 4.636 4.640 -0.000 0.000 0.196 92 D C 0.093 176.337 176.300 -0.093 0.000 0.985 92 D CA 1.819 55.711 54.000 -0.179 0.000 0.826 92 D CB 0.387 41.201 40.800 0.022 0.000 0.978 92 D HN 0.354 nan 8.370 nan 0.000 0.456 93 K N -1.253 119.146 120.400 -0.001 0.000 2.498 93 K HA 0.262 4.582 4.320 -0.000 0.000 0.254 93 K C -1.537 175.134 176.600 0.118 0.000 0.933 93 K CA -0.950 55.373 56.287 0.060 0.000 0.806 93 K CB 1.881 34.397 32.500 0.027 0.000 1.301 93 K HN 0.096 nan 8.250 nan 0.000 0.432 94 W N 6.029 127.327 121.300 -0.003 0.000 2.170 94 W HA 0.306 4.966 4.660 -0.001 0.000 0.336 94 W C -1.936 174.589 176.519 0.010 0.000 1.283 94 W CA -1.008 56.342 57.345 0.009 0.000 1.224 94 W CB 0.160 29.622 29.460 0.003 0.000 1.132 94 W HN 0.417 nan 8.180 nan 0.000 0.571 95 P HA 0.226 nan 4.420 nan 0.000 0.286 95 P C -1.050 176.299 177.300 0.081 0.000 1.293 95 P CA -0.340 62.696 63.100 -0.107 0.000 0.770 95 P CB 0.709 32.303 31.700 -0.175 0.000 1.206 96 L N 0.114 121.436 121.223 0.165 0.000 2.307 96 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 96 L C 0.473 177.462 176.870 0.198 0.000 1.051 96 L CA -0.390 54.554 54.840 0.174 0.000 0.804 96 L CB 1.341 43.531 42.059 0.218 0.000 1.197 96 L HN 0.484 nan 8.230 nan 0.000 0.431 97 T N -1.154 113.496 114.554 0.160 0.000 2.900 97 T HA 0.701 5.050 4.350 -0.000 0.000 0.295 97 T C -0.728 174.059 174.700 0.145 0.000 1.044 97 T CA -0.667 61.543 62.100 0.183 0.000 0.995 97 T CB 1.962 70.867 68.868 0.060 0.000 1.072 97 T HN 0.086 nan 8.240 nan 0.000 0.473 98 F N 0.194 120.129 119.950 -0.026 0.000 2.579 98 F HA 0.743 5.270 4.527 -0.000 0.000 0.324 98 F C 1.114 176.935 175.800 0.034 0.000 1.058 98 F CA -0.564 57.432 58.000 -0.008 0.000 0.944 98 F CB 1.779 40.751 39.000 -0.047 0.000 1.245 98 F HN 0.981 nan 8.300 nan 0.000 0.477 99 G N -0.074 108.847 108.800 0.201 0.000 2.553 99 G HA2 0.406 4.365 3.960 -0.000 0.000 0.278 99 G HA3 0.406 4.365 3.960 -0.000 0.000 0.278 99 G C 0.761 175.847 174.900 0.311 0.000 1.349 99 G CA -0.148 45.065 45.100 0.188 0.000 1.037 99 G HN 0.908 nan 8.290 nan 0.000 0.508 100 G N -1.892 107.047 108.800 0.232 0.000 3.159 100 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 100 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 100 G C 0.803 175.810 174.900 0.178 0.000 1.116 100 G CA 0.834 46.074 45.100 0.234 0.000 0.767 100 G HN 1.914 nan 8.290 nan 0.000 0.547 101 G N -0.969 107.860 108.800 0.048 0.000 2.699 101 G HA2 0.157 4.116 3.960 -0.000 0.000 0.686 101 G HA3 0.157 4.116 3.960 -0.000 0.000 0.686 101 G C -0.598 174.248 174.900 -0.090 0.000 1.301 101 G CA -0.374 44.509 45.100 -0.363 0.000 0.816 101 G HN 0.696 nan 8.290 nan 0.000 0.595 102 T N 1.265 115.790 114.554 -0.048 0.000 2.881 102 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 102 T C 0.183 174.944 174.700 0.102 0.000 0.990 102 T CA -0.628 61.512 62.100 0.066 0.000 0.976 102 T CB 1.765 70.709 68.868 0.127 0.000 0.970 102 T HN 0.737 nan 8.240 nan 0.000 0.438 103 K N 2.418 122.872 120.400 0.091 0.000 2.270 103 K HA 0.513 4.832 4.320 -0.000 0.000 0.276 103 K C -0.879 175.835 176.600 0.191 0.000 1.023 103 K CA -0.448 55.921 56.287 0.137 0.000 0.955 103 K CB 0.560 33.128 32.500 0.113 0.000 0.975 103 K HN 0.332 nan 8.250 nan 0.000 0.471 104 V N 4.630 124.703 119.914 0.265 0.000 2.326 104 V HA 0.189 4.309 4.120 -0.000 0.000 0.281 104 V C -0.320 176.032 176.094 0.429 0.000 1.015 104 V CA -0.694 61.785 62.300 0.298 0.000 0.823 104 V CB 1.113 33.097 31.823 0.268 0.000 1.009 104 V HN 0.834 nan 8.190 nan 0.000 0.436 105 E N 4.467 124.884 120.200 0.360 0.000 2.242 105 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 105 E C -0.652 176.100 176.600 0.252 0.000 1.002 105 E CA -0.827 55.754 56.400 0.302 0.000 0.841 105 E CB 1.503 31.370 29.700 0.280 0.000 1.109 105 E HN 0.619 nan 8.360 nan 0.000 0.394 106 I N 4.285 124.782 120.570 -0.123 0.000 2.483 106 I HA 0.005 4.175 4.170 -0.000 0.000 0.291 106 I C 0.529 176.584 176.117 -0.104 0.000 1.112 106 I CA -0.062 61.017 61.300 -0.368 0.000 1.350 106 I CB 0.145 37.703 38.000 -0.737 0.000 1.419 106 I HN 0.423 nan 8.210 nan 0.000 0.523 107 K N 7.468 127.869 120.400 0.001 0.000 2.485 107 K HA 0.160 4.480 4.320 -0.000 0.000 0.277 107 K C -0.265 176.154 176.600 -0.302 0.000 0.990 107 K CA 0.476 56.736 56.287 -0.046 0.000 0.994 107 K CB 0.556 33.081 32.500 0.041 0.000 0.906 107 K HN 0.558 nan 8.250 nan 0.000 0.488 108 R N 1.580 121.737 120.500 -0.571 0.000 2.692 108 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 108 R C -1.240 174.772 176.300 -0.479 0.000 1.030 108 R CA -0.529 55.199 56.100 -0.621 0.000 0.882 108 R CB 1.276 31.008 30.300 -0.947 0.000 1.250 108 R HN 0.902 nan 8.270 nan 0.000 0.465 109 T N 0.057 114.457 114.554 -0.257 0.000 2.901 109 T HA 0.191 4.541 4.350 -0.000 0.000 0.301 109 T C 0.681 175.364 174.700 -0.028 0.000 1.012 109 T CA -0.673 61.367 62.100 -0.099 0.000 1.135 109 T CB 0.950 69.784 68.868 -0.056 0.000 0.936 109 T HN 0.270 nan 8.240 nan 0.000 0.539 110 V N 2.378 122.352 119.914 0.100 0.000 2.678 110 V HA 0.280 4.399 4.120 -0.000 0.000 0.304 110 V C 0.812 176.989 176.094 0.139 0.000 1.086 110 V CA 0.419 62.835 62.300 0.193 0.000 1.246 110 V CB -1.074 30.841 31.823 0.153 0.000 0.861 110 V HN 1.210 nan 8.190 nan 0.000 0.491 111 A N 5.203 128.138 122.820 0.192 0.000 2.335 111 A HA 0.823 5.143 4.320 -0.000 0.000 0.304 111 A C 0.130 177.825 177.584 0.184 0.000 1.118 111 A CA -0.186 51.941 52.037 0.151 0.000 0.757 111 A CB 1.269 20.350 19.000 0.135 0.000 1.188 111 A HN 1.390 nan 8.150 nan 0.000 0.460 112 A N 4.488 127.383 122.820 0.125 0.000 2.450 112 A HA 0.629 4.949 4.320 -0.000 0.000 0.255 112 A C -2.159 175.500 177.584 0.125 0.000 1.096 112 A CA -1.062 51.038 52.037 0.105 0.000 0.778 112 A CB -0.423 18.607 19.000 0.050 0.000 1.031 112 A HN 0.606 nan 8.150 nan 0.000 0.494 113 P HA 0.210 nan 4.420 nan 0.000 0.279 113 P C -0.242 177.087 177.300 0.048 0.000 1.239 113 P CA -0.196 62.998 63.100 0.156 0.000 0.789 113 P CB 1.085 32.845 31.700 0.099 0.000 0.933 114 S N 1.407 117.150 115.700 0.072 0.000 2.513 114 S HA 0.387 4.857 4.470 -0.000 0.000 0.276 114 S C 0.193 174.697 174.600 -0.160 0.000 1.254 114 S CA -0.674 57.486 58.200 -0.068 0.000 1.053 114 S CB 0.320 63.517 63.200 -0.004 0.000 0.958 114 S HN 0.230 nan 8.310 nan 0.000 0.491 115 V N 3.465 123.142 119.914 -0.394 0.000 2.617 115 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 115 V C -0.571 175.046 176.094 -0.795 0.000 1.048 115 V CA -0.600 61.477 62.300 -0.372 0.000 0.964 115 V CB 0.534 32.189 31.823 -0.279 0.000 1.004 115 V HN 0.881 nan 8.190 nan 0.000 0.466 116 F N 2.667 122.509 119.950 -0.179 0.000 2.650 116 F HA 0.727 5.253 4.527 -0.000 0.000 0.320 116 F C -0.250 175.251 175.800 -0.497 0.000 1.091 116 F CA -0.771 57.027 58.000 -0.336 0.000 0.962 116 F CB 1.870 40.625 39.000 -0.408 0.000 1.363 116 F HN 0.323 nan 8.300 nan 0.000 0.482 117 I N 0.661 120.980 120.570 -0.419 0.000 2.865 117 I HA 0.601 4.771 4.170 -0.000 0.000 0.302 117 I C -1.964 173.856 176.117 -0.496 0.000 1.140 117 I CA -0.854 60.217 61.300 -0.382 0.000 1.021 117 I CB 2.454 40.403 38.000 -0.085 0.000 1.233 117 I HN 0.544 nan 8.210 nan 0.000 0.427 118 F N 5.770 125.822 119.950 0.170 0.000 2.617 118 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 118 F C -2.406 173.430 175.800 0.059 0.000 1.179 118 F CA -1.779 56.283 58.000 0.103 0.000 0.965 118 F CB 1.622 40.669 39.000 0.078 0.000 1.232 118 F HN 0.221 nan 8.300 nan 0.000 0.461 119 P HA 0.246 nan 4.420 nan 0.000 0.274 119 P C -2.052 175.234 177.300 -0.024 0.000 1.256 119 P CA -1.209 61.932 63.100 0.068 0.000 0.795 119 P CB 0.491 32.251 31.700 0.101 0.000 1.038 120 P HA -0.114 nan 4.420 nan 0.000 0.216 120 P C -0.296 176.932 177.300 -0.120 0.000 1.150 120 P CA 1.506 64.465 63.100 -0.234 0.000 0.837 120 P CB -0.213 31.214 31.700 -0.455 0.000 0.786 121 S N -1.150 114.508 115.700 -0.069 0.000 2.834 121 S HA -0.114 4.356 4.470 -0.000 0.000 0.854 121 S C -0.904 173.676 174.600 -0.033 0.000 0.853 121 S CA -0.491 57.688 58.200 -0.034 0.000 1.494 121 S CB -2.387 60.790 63.200 -0.038 0.000 1.072 121 S HN 0.160 nan 8.310 nan 0.000 0.310 122 D N 3.043 123.440 120.400 -0.005 0.000 2.793 122 D HA 0.345 4.984 4.640 -0.000 0.000 0.230 122 D C 1.088 177.380 176.300 -0.014 0.000 1.139 122 D CA 1.756 55.756 54.000 -0.000 0.000 0.838 122 D CB 0.067 40.873 40.800 0.011 0.000 1.149 122 D HN 0.851 nan 8.370 nan 0.000 0.526 123 E N 0.537 120.726 120.200 -0.019 0.000 3.358 123 E HA -0.193 4.157 4.350 -0.000 0.000 0.130 123 E C 0.888 177.468 176.600 -0.033 0.000 0.619 123 E CA 0.005 56.390 56.400 -0.024 0.000 3.027 123 E CB -0.740 28.944 29.700 -0.027 0.000 1.339 123 E HN 0.266 nan 8.360 nan 0.000 0.773 124 Q N 0.670 120.441 119.800 -0.049 0.000 2.302 124 Q HA 0.230 4.570 4.340 -0.000 0.000 0.202 124 Q C 2.192 178.156 176.000 -0.060 0.000 0.936 124 Q CA 0.711 56.478 55.803 -0.061 0.000 0.886 124 Q CB 0.255 28.941 28.738 -0.086 0.000 0.986 124 Q HN 0.458 nan 8.270 nan 0.000 0.487 125 L N 0.878 122.068 121.223 -0.055 0.000 2.027 125 L HA -0.184 4.155 4.340 -0.000 0.000 0.206 125 L C 2.160 179.023 176.870 -0.011 0.000 1.074 125 L CA 1.590 56.410 54.840 -0.033 0.000 0.745 125 L CB -0.482 41.572 42.059 -0.008 0.000 0.898 125 L HN 0.256 nan 8.230 nan 0.000 0.433 126 K N -0.615 119.779 120.400 -0.009 0.000 2.286 126 K HA -0.116 4.203 4.320 -0.000 0.000 0.203 126 K C 1.541 178.137 176.600 -0.006 0.000 1.045 126 K CA 1.723 58.009 56.287 -0.003 0.000 0.935 126 K CB -0.382 32.116 32.500 -0.003 0.000 0.737 126 K HN -0.003 nan 8.250 nan 0.000 0.460 127 S N -0.793 114.898 115.700 -0.014 0.000 2.556 127 S HA 0.274 4.743 4.470 -0.000 0.000 0.216 127 S C 1.159 175.749 174.600 -0.016 0.000 0.970 127 S CA 0.057 58.248 58.200 -0.015 0.000 0.912 127 S CB 0.622 63.809 63.200 -0.021 0.000 0.790 127 S HN 0.742 nan 8.310 nan 0.000 0.504 128 G N 1.390 110.181 108.800 -0.015 0.000 2.232 128 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 128 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 128 G C 0.170 175.056 174.900 -0.023 0.000 0.996 128 G CA 0.062 45.156 45.100 -0.010 0.000 0.626 128 G HN 0.492 nan 8.290 nan 0.000 0.509 129 T N 1.217 115.745 114.554 -0.043 0.000 2.753 129 T HA 0.683 5.032 4.350 -0.000 0.000 0.297 129 T C 0.174 174.806 174.700 -0.113 0.000 0.981 129 T CA 0.471 62.532 62.100 -0.066 0.000 0.956 129 T CB 1.822 70.653 68.868 -0.062 0.000 0.936 129 T HN 1.357 nan 8.240 nan 0.000 0.463 130 A N 3.135 125.866 122.820 -0.149 0.000 2.582 130 A HA 0.595 4.915 4.320 -0.000 0.000 0.336 130 A C 0.507 177.901 177.584 -0.318 0.000 1.445 130 A CA -0.608 51.248 52.037 -0.302 0.000 0.997 130 A CB 0.145 18.920 19.000 -0.375 0.000 1.148 130 A HN 0.622 nan 8.150 nan 0.000 0.514 131 S N 1.174 116.713 115.700 -0.268 0.000 2.457 131 S HA 0.534 5.003 4.470 -0.000 0.000 0.289 131 S C -0.177 174.283 174.600 -0.235 0.000 1.163 131 S CA -0.310 57.757 58.200 -0.222 0.000 1.078 131 S CB 0.747 63.862 63.200 -0.141 0.000 0.987 131 S HN 0.520 nan 8.310 nan 0.000 0.482 132 V N 5.373 125.129 119.914 -0.263 0.000 2.417 132 V HA 0.539 4.659 4.120 -0.000 0.000 0.291 132 V C -0.430 175.630 176.094 -0.058 0.000 1.024 132 V CA -0.694 61.479 62.300 -0.211 0.000 0.861 132 V CB 1.674 33.279 31.823 -0.363 0.000 0.985 132 V HN 0.630 nan 8.190 nan 0.000 0.436 133 V N 3.789 123.849 119.914 0.242 0.000 2.495 133 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 133 V C -0.105 176.318 176.094 0.548 0.000 1.031 133 V CA -0.467 62.092 62.300 0.433 0.000 0.871 133 V CB 1.722 33.823 31.823 0.465 0.000 0.988 133 V HN 1.026 nan 8.190 nan 0.000 0.432 134 c N 5.944 124.872 118.600 0.548 0.000 2.470 134 c HA 0.948 5.517 4.570 -0.000 0.000 0.341 134 c C -0.742 173.478 174.090 0.217 0.000 1.190 134 c CA -0.501 55.958 56.329 0.217 0.000 1.904 134 c CB 1.222 43.681 42.510 -0.084 0.000 2.354 134 c HN 0.930 nan 8.230 nan 0.000 0.509 135 L N 4.972 126.277 121.223 0.138 0.000 2.516 135 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 135 L C -1.531 175.453 176.870 0.189 0.000 0.957 135 L CA -0.230 54.747 54.840 0.228 0.000 0.860 135 L CB 1.511 43.788 42.059 0.364 0.000 1.265 135 L HN 0.670 nan 8.230 nan 0.000 0.403 136 L N 3.531 124.849 121.223 0.158 0.000 2.265 136 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 136 L C -0.288 176.794 176.870 0.353 0.000 1.033 136 L CA -0.470 54.444 54.840 0.123 0.000 0.814 136 L CB 1.159 43.113 42.059 -0.174 0.000 1.203 136 L HN 0.696 nan 8.230 nan 0.000 0.423 137 N N 2.556 121.468 118.700 0.353 0.000 2.408 137 N HA 0.291 5.031 4.740 -0.000 0.000 0.280 137 N C -0.721 174.992 175.510 0.337 0.000 1.002 137 N CA -0.558 52.707 53.050 0.360 0.000 0.907 137 N CB 0.626 39.318 38.487 0.342 0.000 1.161 137 N HN 0.632 nan 8.380 nan 0.000 0.488 138 N N 1.630 120.494 118.700 0.274 0.000 2.726 138 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 138 N C -1.467 174.187 175.510 0.240 0.000 1.059 138 N CA 0.823 53.971 53.050 0.164 0.000 0.701 138 N CB -1.266 37.295 38.487 0.123 0.000 0.899 138 N HN 0.430 nan 8.380 nan 0.000 0.548 139 F N -1.671 118.380 119.950 0.169 0.000 2.518 139 F HA 0.864 5.391 4.527 -0.000 0.000 0.338 139 F C -0.085 175.904 175.800 0.315 0.000 1.065 139 F CA -1.253 56.862 58.000 0.192 0.000 1.012 139 F CB 1.208 40.294 39.000 0.145 0.000 1.297 139 F HN 0.046 nan 8.300 nan 0.000 0.489 140 Y N 0.948 121.433 120.300 0.309 0.000 2.457 140 Y HA 0.378 4.928 4.550 -0.000 0.000 0.322 140 Y C -2.929 173.112 175.900 0.236 0.000 1.218 140 Y CA -1.866 56.375 58.100 0.236 0.000 1.116 140 Y CB 1.832 40.349 38.460 0.096 0.000 1.335 140 Y HN 0.553 nan 8.280 nan 0.000 0.452 141 P HA 0.228 nan 4.420 nan 0.000 0.289 141 P C 0.196 177.398 177.300 -0.164 0.000 1.299 141 P CA -0.130 62.528 63.100 -0.738 0.000 0.766 141 P CB 1.135 32.507 31.700 -0.547 0.000 1.226 142 R N 0.167 120.473 120.500 -0.324 0.000 2.097 142 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 142 R C 0.966 177.316 176.300 0.085 0.000 1.135 142 R CA 1.211 57.135 56.100 -0.293 0.000 0.934 142 R CB -0.690 29.274 30.300 -0.559 0.000 0.846 142 R HN 0.494 nan 8.270 nan 0.000 0.431 143 E N 1.078 121.253 120.200 -0.043 0.000 3.072 143 E HA -0.101 4.249 4.350 -0.000 0.000 0.241 143 E C -1.599 175.046 176.600 0.076 0.000 0.962 143 E CA 0.863 57.246 56.400 -0.028 0.000 0.955 143 E CB 0.146 29.739 29.700 -0.180 0.000 0.899 143 E HN 0.441 nan 8.360 nan 0.000 0.547 144 A N 4.983 127.890 122.820 0.144 0.000 2.555 144 A HA 0.433 4.753 4.320 -0.000 0.000 0.297 144 A C -1.168 176.416 177.584 -0.000 0.000 1.060 144 A CA -0.938 51.119 52.037 0.032 0.000 0.710 144 A CB 1.249 20.067 19.000 -0.304 0.000 1.282 144 A HN 0.526 nan 8.150 nan 0.000 0.399 145 K N 0.855 121.151 120.400 -0.174 0.000 2.270 145 K HA 0.790 5.110 4.320 -0.000 0.000 0.255 145 K C -1.335 175.137 176.600 -0.214 0.000 0.936 145 K CA -0.766 55.393 56.287 -0.213 0.000 0.809 145 K CB 2.252 34.529 32.500 -0.370 0.000 1.131 145 K HN 0.318 nan 8.250 nan 0.000 0.427 146 V N 3.024 122.838 119.914 -0.166 0.000 2.376 146 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 146 V C -0.843 175.131 176.094 -0.200 0.000 1.015 146 V CA -0.793 61.371 62.300 -0.226 0.000 0.834 146 V CB 1.003 32.695 31.823 -0.219 0.000 1.001 146 V HN 0.782 nan 8.190 nan 0.000 0.428 147 Q N 3.586 123.246 119.800 -0.233 0.000 2.290 147 Q HA 0.418 4.758 4.340 -0.000 0.000 0.259 147 Q C -1.363 174.525 176.000 -0.187 0.000 0.941 147 Q CA -0.396 55.330 55.803 -0.129 0.000 0.912 147 Q CB 2.057 30.742 28.738 -0.088 0.000 1.244 147 Q HN 0.716 nan 8.270 nan 0.000 0.441 148 W N 3.313 124.602 121.300 -0.017 0.000 2.416 148 W HA 0.233 4.892 4.660 -0.000 0.000 0.318 148 W C -0.002 176.507 176.519 -0.018 0.000 1.150 148 W CA -0.606 56.739 57.345 -0.000 0.000 1.392 148 W CB 0.766 30.242 29.460 0.026 0.000 1.311 148 W HN 0.113 nan 8.180 nan 0.000 0.436 149 K N 3.395 123.882 120.400 0.144 0.000 2.285 149 K HA 0.256 4.576 4.320 -0.000 0.000 0.286 149 K C -0.552 176.069 176.600 0.035 0.000 1.072 149 K CA -0.712 55.608 56.287 0.055 0.000 0.913 149 K CB 1.793 34.286 32.500 -0.012 0.000 1.067 149 K HN 0.277 nan 8.250 nan 0.000 0.479 150 V N 4.351 124.222 119.914 -0.072 0.000 2.288 150 V HA 0.019 4.138 4.120 -0.000 0.000 0.266 150 V C -0.790 174.995 176.094 -0.515 0.000 1.048 150 V CA -0.699 61.416 62.300 -0.308 0.000 0.842 150 V CB -0.099 31.555 31.823 -0.280 0.000 1.064 150 V HN 0.711 nan 8.190 nan 0.000 0.472 151 D N 4.975 125.058 120.400 -0.529 0.000 8.011 151 D HA -0.209 4.430 4.640 -0.000 0.000 0.190 151 D C 0.770 176.961 176.300 -0.183 0.000 1.409 151 D CA 1.186 54.995 54.000 -0.319 0.000 0.930 151 D CB -0.409 40.224 40.800 -0.279 0.000 1.692 151 D HN 0.747 nan 8.370 nan 0.000 0.965 152 N N -0.129 118.497 118.700 -0.123 0.000 2.184 152 N HA 0.180 4.919 4.740 -0.000 0.000 0.234 152 N C -0.299 175.158 175.510 -0.089 0.000 1.282 152 N CA -0.184 52.798 53.050 -0.113 0.000 0.877 152 N CB 0.576 39.027 38.487 -0.061 0.000 1.184 152 N HN 0.299 nan 8.380 nan 0.000 0.510 153 A N 0.709 123.470 122.820 -0.099 0.000 2.520 153 A HA 0.232 4.551 4.320 -0.000 0.000 0.235 153 A C 0.142 177.700 177.584 -0.043 0.000 1.065 153 A CA -0.222 51.779 52.037 -0.059 0.000 0.764 153 A CB -0.043 18.926 19.000 -0.052 0.000 1.002 153 A HN 0.499 nan 8.150 nan 0.000 0.502 154 L N 0.952 122.163 121.223 -0.019 0.000 2.453 154 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 154 L C 0.178 177.060 176.870 0.020 0.000 1.182 154 L CA 0.372 55.214 54.840 0.002 0.000 0.858 154 L CB 0.676 42.734 42.059 -0.002 0.000 1.120 154 L HN 0.765 nan 8.230 nan 0.000 0.474 155 Q N 2.693 122.528 119.800 0.057 0.000 2.274 155 Q HA 0.676 5.015 4.340 -0.000 0.000 0.260 155 Q C -1.279 174.767 176.000 0.077 0.000 0.974 155 Q CA -0.183 55.664 55.803 0.073 0.000 0.876 155 Q CB 1.902 30.712 28.738 0.119 0.000 1.297 155 Q HN 0.730 nan 8.270 nan 0.000 0.446 156 S N 1.423 117.154 115.700 0.052 0.000 2.572 156 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 156 S C -0.721 173.898 174.600 0.032 0.000 1.150 156 S CA 0.237 58.464 58.200 0.046 0.000 0.944 156 S CB 0.962 64.181 63.200 0.032 0.000 1.071 156 S HN 1.177 nan 8.310 nan 0.000 0.479 157 G N 4.304 113.123 108.800 0.032 0.000 2.580 157 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.204 157 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.204 157 G C 0.032 174.936 174.900 0.006 0.000 1.107 157 G CA 0.276 45.387 45.100 0.019 0.000 0.881 157 G HN 1.153 nan 8.290 nan 0.000 0.497 158 N N -2.410 116.291 118.700 0.002 0.000 2.532 158 N HA -0.010 4.730 4.740 -0.000 0.000 0.324 158 N C 0.725 176.219 175.510 -0.027 0.000 0.609 158 N CA 0.317 53.353 53.050 -0.023 0.000 1.102 158 N CB -0.216 38.241 38.487 -0.051 0.000 2.059 158 N HN 0.672 nan 8.380 nan 0.000 1.570 159 S N 1.123 116.799 115.700 -0.041 0.000 2.599 159 S HA -0.018 4.452 4.470 -0.000 0.000 0.303 159 S C -0.354 174.279 174.600 0.056 0.000 1.267 159 S CA 0.396 58.581 58.200 -0.025 0.000 1.055 159 S CB -0.043 63.195 63.200 0.063 0.000 0.790 159 S HN 0.290 nan 8.310 nan 0.000 0.500 160 Q N 2.755 122.593 119.800 0.063 0.000 2.331 160 Q HA 0.311 4.651 4.340 -0.000 0.000 0.267 160 Q C -0.150 175.918 176.000 0.113 0.000 1.006 160 Q CA -0.719 55.129 55.803 0.076 0.000 0.818 160 Q CB 1.594 30.360 28.738 0.046 0.000 1.276 160 Q HN 0.795 nan 8.270 nan 0.000 0.450 161 E N 1.085 121.351 120.200 0.111 0.000 2.409 161 E HA 0.317 4.667 4.350 -0.000 0.000 0.257 161 E C -0.707 175.954 176.600 0.102 0.000 1.150 161 E CA -0.299 56.170 56.400 0.115 0.000 0.942 161 E CB 1.087 30.843 29.700 0.094 0.000 0.979 161 E HN 0.325 nan 8.360 nan 0.000 0.447 162 S N 0.942 116.711 115.700 0.114 0.000 2.550 162 S HA 0.291 4.761 4.470 -0.000 0.000 0.274 162 S C -1.679 172.996 174.600 0.126 0.000 1.110 162 S CA -0.754 57.508 58.200 0.104 0.000 1.013 162 S CB 0.906 64.162 63.200 0.094 0.000 1.152 162 S HN 0.408 nan 8.310 nan 0.000 0.450 163 V N 3.853 123.835 119.914 0.114 0.000 2.487 163 V HA 0.599 4.718 4.120 -0.000 0.000 0.298 163 V C 0.760 176.927 176.094 0.122 0.000 1.028 163 V CA -0.720 61.660 62.300 0.134 0.000 0.860 163 V CB 1.690 33.573 31.823 0.099 0.000 0.991 163 V HN 0.853 nan 8.190 nan 0.000 0.427 164 T N 3.531 118.169 114.554 0.140 0.000 2.907 164 T HA 0.249 4.599 4.350 -0.000 0.000 0.298 164 T C 0.121 174.923 174.700 0.171 0.000 1.017 164 T CA -0.531 61.642 62.100 0.121 0.000 1.118 164 T CB 0.558 69.480 68.868 0.090 0.000 0.948 164 T HN 0.682 nan 8.240 nan 0.000 0.531 165 E N 3.260 123.538 120.200 0.131 0.000 2.404 165 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 165 E C 0.448 177.064 176.600 0.026 0.000 1.074 165 E CA -0.066 56.423 56.400 0.148 0.000 0.917 165 E CB 0.325 30.086 29.700 0.101 0.000 0.965 165 E HN 0.688 nan 8.360 nan 0.000 0.433 166 Q N 1.806 121.553 119.800 -0.088 0.000 2.751 166 Q HA -0.139 4.200 4.340 -0.000 0.000 0.338 166 Q C 0.078 175.950 176.000 -0.213 0.000 1.085 166 Q CA 0.504 56.091 55.803 -0.361 0.000 1.123 166 Q CB 0.144 28.677 28.738 -0.340 0.000 0.975 166 Q HN 0.314 nan 8.270 nan 0.000 0.399 167 D N 1.591 121.861 120.400 -0.217 0.000 2.563 167 D HA -0.075 4.565 4.640 -0.000 0.000 0.229 167 D C -0.188 176.036 176.300 -0.127 0.000 1.159 167 D CA 0.387 54.306 54.000 -0.136 0.000 0.869 167 D CB 0.737 41.461 40.800 -0.126 0.000 1.203 167 D HN 0.416 nan 8.370 nan 0.000 0.478 168 S N 2.664 118.313 115.700 -0.084 0.000 2.626 168 S HA 0.119 4.588 4.470 -0.000 0.000 0.257 168 S C 1.201 175.754 174.600 -0.078 0.000 1.288 168 S CA -0.101 58.054 58.200 -0.075 0.000 0.980 168 S CB 1.648 64.821 63.200 -0.045 0.000 0.975 168 S HN 0.763 nan 8.310 nan 0.000 0.577 169 K N 0.574 120.932 120.400 -0.069 0.000 10.392 169 K HA -0.333 3.987 4.320 -0.000 0.000 0.519 169 K C 0.472 177.024 176.600 -0.081 0.000 0.376 169 K CA 2.202 58.452 56.287 -0.062 0.000 1.951 169 K CB -1.914 30.558 32.500 -0.046 0.000 0.744 169 K HN 0.836 nan 8.250 nan 0.000 1.160 170 D N 0.297 120.642 120.400 -0.092 0.000 2.431 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 170 D C -0.260 175.947 176.300 -0.155 0.000 1.130 170 D CA 0.800 54.737 54.000 -0.106 0.000 0.834 170 D CB 0.537 41.293 40.800 -0.073 0.000 0.985 170 D HN 0.370 nan 8.370 nan 0.000 0.504 171 S N 0.068 115.657 115.700 -0.185 0.000 3.549 171 S HA -0.158 4.311 4.470 -0.000 0.000 0.366 171 S C 0.364 174.774 174.600 -0.315 0.000 1.012 171 S CA 1.062 59.106 58.200 -0.261 0.000 1.141 171 S CB -1.977 61.049 63.200 -0.290 0.000 0.910 171 S HN 0.767 nan 8.310 nan 0.000 0.471 172 T N -1.152 113.234 114.554 -0.281 0.000 2.923 172 T HA 0.750 5.099 4.350 -0.000 0.000 0.281 172 T C -0.205 174.192 174.700 -0.505 0.000 0.995 172 T CA -0.697 61.219 62.100 -0.307 0.000 0.985 172 T CB 0.942 69.732 68.868 -0.129 0.000 1.114 172 T HN 0.203 nan 8.240 nan 0.000 0.548 173 Y N -0.686 119.417 120.300 -0.328 0.000 2.509 173 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 173 Y C 0.454 176.039 175.900 -0.525 0.000 1.038 173 Y CA -0.881 56.907 58.100 -0.520 0.000 1.089 173 Y CB 2.492 40.396 38.460 -0.927 0.000 1.241 173 Y HN 0.681 nan 8.280 nan 0.000 0.468 174 S N 2.319 118.017 115.700 -0.004 0.000 2.549 174 S HA 0.654 5.124 4.470 -0.000 0.000 0.280 174 S C -1.665 173.159 174.600 0.372 0.000 1.109 174 S CA -0.795 57.564 58.200 0.265 0.000 0.905 174 S CB 1.837 65.153 63.200 0.194 0.000 1.081 174 S HN 0.549 nan 8.310 nan 0.000 0.477 175 L N 2.212 123.722 121.223 0.478 0.000 2.388 175 L HA 0.787 5.127 4.340 -0.000 0.000 0.264 175 L C -1.080 175.936 176.870 0.243 0.000 0.998 175 L CA -0.437 54.606 54.840 0.340 0.000 0.817 175 L CB 2.134 44.403 42.059 0.349 0.000 1.338 175 L HN 0.851 nan 8.230 nan 0.000 0.414 176 S N 1.402 117.224 115.700 0.203 0.000 2.647 176 S HA 0.505 4.975 4.470 -0.000 0.000 0.300 176 S C -0.843 173.882 174.600 0.208 0.000 1.129 176 S CA -0.543 57.782 58.200 0.208 0.000 1.029 176 S CB 1.750 65.063 63.200 0.188 0.000 1.007 176 S HN 0.536 nan 8.310 nan 0.000 0.484 177 S N 2.165 118.025 115.700 0.266 0.000 2.525 177 S HA 0.785 5.255 4.470 -0.000 0.000 0.290 177 S C -0.806 174.051 174.600 0.427 0.000 1.152 177 S CA -0.305 58.108 58.200 0.354 0.000 1.072 177 S CB 0.909 64.365 63.200 0.428 0.000 1.027 177 S HN 0.838 nan 8.310 nan 0.000 0.500 178 T N 5.234 119.927 114.554 0.232 0.000 3.186 178 T HA 0.348 4.698 4.350 -0.000 0.000 0.320 178 T C -0.737 173.859 174.700 -0.173 0.000 0.955 178 T CA -0.584 61.524 62.100 0.013 0.000 1.030 178 T CB 0.258 69.146 68.868 0.033 0.000 1.013 178 T HN 0.682 nan 8.240 nan 0.000 0.454 179 L N 0.253 121.190 121.223 -0.477 0.000 2.334 179 L HA 0.966 5.305 4.340 -0.000 0.000 0.276 179 L C -0.515 176.118 176.870 -0.395 0.000 1.014 179 L CA -0.705 53.887 54.840 -0.413 0.000 0.815 179 L CB 1.530 43.273 42.059 -0.527 0.000 1.268 179 L HN 0.618 nan 8.230 nan 0.000 0.428 180 T N 2.875 117.275 114.554 -0.256 0.000 3.729 180 T HA -0.014 4.335 4.350 -0.000 0.000 0.393 180 T C -0.549 174.077 174.700 -0.124 0.000 0.762 180 T CA 0.353 62.355 62.100 -0.164 0.000 2.104 180 T CB -1.994 66.799 68.868 -0.124 0.000 1.762 180 T HN 0.631 nan 8.240 nan 0.000 0.818 181 L N 0.063 121.225 121.223 -0.101 0.000 2.230 181 L HA 0.881 5.221 4.340 -0.000 0.000 0.255 181 L C 0.980 177.835 176.870 -0.024 0.000 1.039 181 L CA -1.267 53.552 54.840 -0.035 0.000 0.846 181 L CB 1.285 43.361 42.059 0.028 0.000 1.419 181 L HN 0.433 nan 8.230 nan 0.000 0.435 182 S N -0.377 115.331 115.700 0.013 0.000 2.645 182 S HA 0.199 4.668 4.470 -0.000 0.000 0.266 182 S C 0.938 175.565 174.600 0.044 0.000 1.258 182 S CA -0.485 57.725 58.200 0.017 0.000 0.990 182 S CB 0.905 64.121 63.200 0.026 0.000 0.967 182 S HN 0.718 nan 8.310 nan 0.000 0.556 183 K N 0.908 121.330 120.400 0.037 0.000 2.074 183 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 183 K C 1.988 178.653 176.600 0.109 0.000 1.048 183 K CA 1.928 58.252 56.287 0.062 0.000 0.926 183 K CB -1.499 31.025 32.500 0.040 0.000 0.713 183 K HN 0.689 nan 8.250 nan 0.000 0.444 184 A N 2.240 125.111 122.820 0.086 0.000 1.841 184 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 184 A C 2.049 179.706 177.584 0.120 0.000 1.195 184 A CA 1.713 53.800 52.037 0.084 0.000 0.611 184 A CB -0.754 18.280 19.000 0.055 0.000 0.835 184 A HN 0.415 nan 8.150 nan 0.000 0.443 185 D N -1.832 118.650 120.400 0.136 0.000 2.172 185 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 185 D C 1.617 178.101 176.300 0.307 0.000 0.999 185 D CA 1.767 55.881 54.000 0.190 0.000 0.856 185 D CB -0.141 40.756 40.800 0.161 0.000 0.934 185 D HN 0.563 nan 8.370 nan 0.000 0.453 186 Y N 1.376 121.769 120.300 0.155 0.000 2.153 186 Y HA -0.063 4.487 4.550 -0.000 0.000 0.289 186 Y C 1.366 177.388 175.900 0.203 0.000 1.127 186 Y CA 1.109 59.325 58.100 0.193 0.000 1.131 186 Y CB -0.100 38.378 38.460 0.029 0.000 0.995 186 Y HN -0.161 nan 8.280 nan 0.000 0.505 187 E N 0.842 121.137 120.200 0.158 0.000 2.780 187 E HA -0.069 4.281 4.350 -0.000 0.000 0.234 187 E C 0.406 177.004 176.600 -0.003 0.000 1.425 187 E CA 0.339 56.769 56.400 0.051 0.000 1.481 187 E CB -0.284 29.462 29.700 0.077 0.000 1.357 187 E HN 0.412 nan 8.360 nan 0.000 0.431 188 K N -0.469 119.915 120.400 -0.027 0.000 2.585 188 K HA 0.151 4.470 4.320 -0.000 0.000 0.210 188 K C -0.138 176.169 176.600 -0.490 0.000 1.294 188 K CA -0.107 56.068 56.287 -0.186 0.000 1.025 188 K CB 0.983 33.385 32.500 -0.164 0.000 1.076 188 K HN 0.142 nan 8.250 nan 0.000 0.613 189 H N -0.888 118.138 119.070 -0.073 0.000 2.943 189 H HA 0.316 4.872 4.556 -0.000 0.000 0.323 189 H C 0.330 175.634 175.328 -0.039 0.000 1.296 189 H CA -0.773 55.199 56.048 -0.126 0.000 1.155 189 H CB 1.914 31.456 29.762 -0.366 0.000 1.882 189 H HN -0.301 nan 8.280 nan 0.000 0.553 190 K N 0.675 121.140 120.400 0.107 0.000 2.118 190 K HA 0.126 4.446 4.320 -0.000 0.000 0.214 190 K C 0.088 176.817 176.600 0.215 0.000 1.023 190 K CA 0.661 57.016 56.287 0.112 0.000 0.948 190 K CB 0.089 32.624 32.500 0.057 0.000 0.851 190 K HN 0.260 nan 8.250 nan 0.000 0.455 191 V N 2.406 122.478 119.914 0.263 0.000 2.595 191 V HA 0.285 4.404 4.120 -0.000 0.000 0.269 191 V C -1.435 174.880 176.094 0.367 0.000 0.982 191 V CA -0.833 61.650 62.300 0.304 0.000 0.873 191 V CB 0.228 32.147 31.823 0.159 0.000 1.051 191 V HN 0.160 nan 8.190 nan 0.000 0.466 192 Y N 3.377 123.753 120.300 0.126 0.000 2.330 192 Y HA 0.684 5.234 4.550 -0.000 0.000 0.341 192 Y C 0.914 176.901 175.900 0.145 0.000 1.278 192 Y CA -0.197 57.992 58.100 0.149 0.000 1.453 192 Y CB 0.824 39.428 38.460 0.242 0.000 1.342 192 Y HN 0.804 nan 8.280 nan 0.000 0.590 193 A N 0.810 123.803 122.820 0.287 0.000 2.318 193 A HA 0.586 4.906 4.320 -0.000 0.000 0.324 193 A C -1.002 176.588 177.584 0.009 0.000 1.170 193 A CA -0.662 51.440 52.037 0.108 0.000 0.810 193 A CB 0.676 19.686 19.000 0.018 0.000 1.198 193 A HN 0.860 nan 8.150 nan 0.000 0.484 194 c N 2.065 120.516 118.600 -0.247 0.000 2.456 194 c HA 0.841 5.410 4.570 -0.000 0.000 0.325 194 c C -0.483 173.360 174.090 -0.411 0.000 1.217 194 c CA -0.263 55.673 56.329 -0.656 0.000 1.687 194 c CB 0.743 42.759 42.510 -0.824 0.000 2.270 194 c HN 0.949 nan 8.230 nan 0.000 0.499 195 E N 3.791 123.738 120.200 -0.423 0.000 2.278 195 E HA 0.659 5.009 4.350 -0.000 0.000 0.272 195 E C -1.823 174.610 176.600 -0.277 0.000 0.890 195 E CA -0.398 55.834 56.400 -0.280 0.000 0.770 195 E CB 2.057 31.633 29.700 -0.207 0.000 1.212 195 E HN 0.629 nan 8.360 nan 0.000 0.415 196 V N 3.491 123.264 119.914 -0.235 0.000 2.656 196 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 196 V C 0.198 176.177 176.094 -0.193 0.000 1.051 196 V CA -0.299 61.862 62.300 -0.233 0.000 0.893 196 V CB 1.696 33.374 31.823 -0.241 0.000 0.999 196 V HN 0.974 nan 8.190 nan 0.000 0.426 197 T N 0.166 114.600 114.554 -0.199 0.000 2.352 197 T HA 0.421 4.770 4.350 -0.000 0.000 0.186 197 T C -0.107 174.547 174.700 -0.078 0.000 0.706 197 T CA -0.671 61.338 62.100 -0.151 0.000 1.355 197 T CB 0.009 68.770 68.868 -0.179 0.000 2.156 197 T HN 0.703 nan 8.240 nan 0.000 0.441 198 H N 1.980 120.997 119.070 -0.088 0.000 2.777 198 H HA -0.185 4.370 4.556 -0.000 0.000 0.264 198 H C 0.934 176.235 175.328 -0.046 0.000 0.715 198 H CA 0.542 56.550 56.048 -0.066 0.000 0.840 198 H CB -0.235 29.485 29.762 -0.070 0.000 1.430 198 H HN 0.787 nan 8.280 nan 0.000 0.269 199 Q N 1.204 121.065 119.800 0.102 0.000 2.178 199 Q HA -0.334 4.006 4.340 -0.000 0.000 0.206 199 Q C 1.531 177.562 176.000 0.052 0.000 0.782 199 Q CA 1.407 57.240 55.803 0.050 0.000 1.422 199 Q CB -0.619 28.134 28.738 0.025 0.000 1.967 199 Q HN 0.819 nan 8.270 nan 0.000 0.593 200 G N 0.029 108.853 108.800 0.040 0.000 2.798 200 G HA2 0.155 4.115 3.960 -0.000 0.000 0.202 200 G HA3 0.155 4.115 3.960 -0.000 0.000 0.202 200 G C -0.045 174.870 174.900 0.025 0.000 1.432 200 G CA 0.667 45.783 45.100 0.027 0.000 0.861 200 G HN 0.184 nan 8.290 nan 0.000 0.598 201 L N -1.284 119.940 121.223 0.001 0.000 2.470 201 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 201 L C 1.014 177.877 176.870 -0.012 0.000 0.964 201 L CA 0.237 55.077 54.840 -0.000 0.000 0.839 201 L CB 2.158 44.215 42.059 -0.003 0.000 1.276 201 L HN 0.520 nan 8.230 nan 0.000 0.403 202 S N 0.848 116.544 115.700 -0.006 0.000 3.840 202 S HA -0.313 4.157 4.470 -0.000 0.000 0.536 202 S C 0.593 175.182 174.600 -0.019 0.000 0.985 202 S CA 2.257 60.451 58.200 -0.010 0.000 3.415 202 S CB -1.039 62.154 63.200 -0.012 0.000 2.290 202 S HN 0.708 nan 8.310 nan 0.000 0.479 203 S N 3.127 118.809 115.700 -0.029 0.000 2.482 203 S HA 0.526 4.996 4.470 -0.000 0.000 0.303 203 S C -2.800 171.768 174.600 -0.054 0.000 1.091 203 S CA -1.140 57.037 58.200 -0.038 0.000 1.057 203 S CB 1.673 64.851 63.200 -0.037 0.000 1.031 203 S HN 0.380 nan 8.310 nan 0.000 0.485 204 P HA 0.022 nan 4.420 nan 0.000 0.252 204 P C 0.041 177.282 177.300 -0.098 0.000 1.183 204 P CA -0.110 62.936 63.100 -0.089 0.000 0.973 204 P CB -0.586 31.057 31.700 -0.094 0.000 0.990 205 V N 1.599 121.448 119.914 -0.108 0.000 2.529 205 V HA 0.275 4.395 4.120 -0.000 0.000 0.292 205 V C 0.534 176.541 176.094 -0.146 0.000 1.028 205 V CA 0.037 62.265 62.300 -0.120 0.000 1.074 205 V CB 0.406 32.153 31.823 -0.128 0.000 0.958 205 V HN 0.546 nan 8.190 nan 0.000 0.481 206 T N 4.817 119.291 114.554 -0.134 0.000 2.840 206 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 206 T C -0.520 174.099 174.700 -0.134 0.000 0.991 206 T CA -0.796 61.216 62.100 -0.147 0.000 0.964 206 T CB 0.927 69.719 68.868 -0.127 0.000 0.954 206 T HN 0.813 nan 8.240 nan 0.000 0.438 207 K N 3.352 123.658 120.400 -0.158 0.000 2.206 207 K HA 0.645 4.965 4.320 -0.000 0.000 0.264 207 K C -0.063 176.492 176.600 -0.075 0.000 0.967 207 K CA -0.563 55.648 56.287 -0.127 0.000 0.844 207 K CB 1.717 34.116 32.500 -0.170 0.000 1.099 207 K HN 0.824 nan 8.250 nan 0.000 0.441 208 S N 0.000 115.686 115.700 -0.023 0.000 2.498 208 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 208 S CA 0.000 58.225 58.200 0.042 0.000 1.107 208 S CB 0.000 63.217 63.200 0.029 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517