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 1dix_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKDFDFFYFV QQWPGSYcDT KQSccYPTTG KPAADFGIHG LWPNNNDGTY DATA SEQUENCE PSNcDPNSPY DQSQISDLIS SMQQNWPTLA cPSGSGSTFW SHEWEKHGTc DATA SEQUENCE AESVLTNQHA YFKKALDLKN QIDLLSILQG ADIHPDGESY DLVNIRNAIK DATA SEQUENCE SAIGYTPWIQ cNVDQSGNSQ LYQVYIcVDG SGSSLIEcPI FPGGKcGTSI DATA SEQUENCE EFPTF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 2 K N -0.992 119.370 120.400 -0.063 0.000 7.188 2 K HA -0.145 4.174 4.320 -0.003 0.000 0.734 2 K C -0.669 175.868 176.600 -0.105 0.000 2.514 2 K CA 0.887 57.105 56.287 -0.113 0.000 1.818 2 K CB -0.346 32.073 32.500 -0.136 0.000 2.025 2 K HN 0.688 nan 8.250 nan 0.000 0.292 3 D N 2.554 122.892 120.400 -0.104 0.000 2.183 3 D HA 0.068 4.707 4.640 -0.003 0.000 0.203 3 D C 0.653 177.012 176.300 0.099 0.000 0.969 3 D CA 2.055 56.070 54.000 0.024 0.000 0.842 3 D CB -0.132 40.764 40.800 0.162 0.000 0.957 3 D HN 0.413 nan 8.370 nan 0.000 0.484 4 F N -2.707 117.174 119.950 -0.115 0.000 2.741 4 F HA 0.407 4.931 4.527 -0.004 0.000 0.313 4 F C 0.084 175.792 175.800 -0.154 0.000 1.153 4 F CA -0.995 56.908 58.000 -0.162 0.000 0.931 4 F CB 0.855 39.698 39.000 -0.262 0.000 1.335 4 F HN -0.432 nan 8.300 nan 0.000 0.460 5 D N 0.347 120.716 120.400 -0.053 0.000 2.323 5 D HA 0.177 4.816 4.640 -0.003 0.000 0.218 5 D C -0.098 176.273 176.300 0.118 0.000 0.973 5 D CA 1.673 55.666 54.000 -0.012 0.000 0.890 5 D CB 0.634 41.526 40.800 0.152 0.000 1.011 5 D HN 0.453 nan 8.370 nan 0.000 0.499 6 F N -1.831 118.123 119.950 0.007 0.000 3.169 6 F HA 0.553 5.079 4.527 -0.002 0.000 0.325 6 F C -1.761 173.998 175.800 -0.069 0.000 1.175 6 F CA -1.537 56.466 58.000 0.006 0.000 0.887 6 F CB 0.759 39.729 39.000 -0.049 0.000 1.457 6 F HN -0.384 nan 8.300 nan 0.000 0.496 7 F N 0.557 120.625 119.950 0.197 0.000 2.546 7 F HA 0.592 5.118 4.527 -0.002 0.000 0.320 7 F C -0.931 174.949 175.800 0.133 0.000 1.076 7 F CA -1.002 57.005 58.000 0.012 0.000 0.928 7 F CB 1.745 40.807 39.000 0.102 0.000 1.189 7 F HN 0.351 nan 8.300 nan 0.000 0.465 8 Y N 1.867 122.340 120.300 0.288 0.000 2.323 8 Y HA 0.364 4.912 4.550 -0.003 0.000 0.331 8 Y C -0.514 175.361 175.900 -0.042 0.000 1.092 8 Y CA -0.822 57.411 58.100 0.222 0.000 1.150 8 Y CB 1.232 39.801 38.460 0.181 0.000 1.200 8 Y HN 0.426 nan 8.280 nan 0.000 0.472 9 F N 4.171 124.096 119.950 -0.042 0.000 2.402 9 F HA 0.651 5.176 4.527 -0.003 0.000 0.355 9 F C -1.394 174.137 175.800 -0.449 0.000 1.123 9 F CA -1.264 56.556 58.000 -0.300 0.000 1.021 9 F CB 0.545 39.416 39.000 -0.215 0.000 1.160 9 F HN 0.134 nan 8.300 nan 0.000 0.451 10 V N 6.428 125.535 119.914 -1.345 0.000 2.540 10 V HA 0.486 4.605 4.120 -0.003 0.000 0.302 10 V C -0.684 174.791 176.094 -1.032 0.000 1.035 10 V CA -0.657 60.902 62.300 -1.235 0.000 0.873 10 V CB 1.839 32.661 31.823 -1.668 0.000 0.992 10 V HN 0.752 nan 8.190 nan 0.000 0.428 11 Q N 2.651 122.042 119.800 -0.682 0.000 2.413 11 Q HA 0.637 4.976 4.340 -0.003 0.000 0.276 11 Q C -1.173 174.776 176.000 -0.086 0.000 1.099 11 Q CA -0.696 54.869 55.803 -0.395 0.000 0.814 11 Q CB 3.218 31.772 28.738 -0.307 0.000 1.379 11 Q HN 0.727 nan 8.270 nan 0.000 0.436 12 Q N 1.297 121.137 119.800 0.068 0.000 2.372 12 Q HA 0.277 4.615 4.340 -0.003 0.000 0.273 12 Q C -1.780 174.302 176.000 0.136 0.000 1.078 12 Q CA -0.607 55.234 55.803 0.063 0.000 0.806 12 Q CB 1.962 30.648 28.738 -0.086 0.000 1.332 12 Q HN 0.748 nan 8.270 nan 0.000 0.435 13 W N 7.150 128.396 121.300 -0.090 0.000 2.338 13 W HA 0.289 4.947 4.660 -0.003 0.000 0.307 13 W C -2.315 174.092 176.519 -0.187 0.000 1.167 13 W CA -2.273 54.852 57.345 -0.368 0.000 1.208 13 W CB 1.404 30.631 29.460 -0.389 0.000 1.228 13 W HN 0.655 nan 8.180 nan 0.000 0.499 14 P HA -0.095 nan 4.420 nan 0.000 0.219 14 P C 1.580 178.333 177.300 -0.912 0.000 1.150 14 P CA 1.917 64.362 63.100 -1.091 0.000 0.814 14 P CB 0.039 30.707 31.700 -1.719 0.000 0.787 15 G N -0.043 108.059 108.800 -1.163 0.000 2.448 15 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.219 15 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.219 15 G C 1.529 176.514 174.900 0.142 0.000 1.127 15 G CA 0.514 45.544 45.100 -0.116 0.000 0.766 15 G HN 0.246 nan 8.290 nan 0.000 0.552 16 S N -1.190 114.647 115.700 0.228 0.000 2.575 16 S HA 0.139 4.608 4.470 -0.003 0.000 0.215 16 S C 1.450 176.134 174.600 0.140 0.000 0.966 16 S CA -0.398 57.960 58.200 0.263 0.000 0.911 16 S CB -0.070 63.408 63.200 0.464 0.000 0.780 16 S HN 0.518 nan 8.310 nan 0.000 0.514 17 Y N 0.439 120.770 120.300 0.051 0.000 2.365 17 Y HA 0.057 4.606 4.550 -0.003 0.000 0.293 17 Y C 1.617 177.523 175.900 0.011 0.000 1.119 17 Y CA 0.645 58.760 58.100 0.025 0.000 1.203 17 Y CB 0.169 38.636 38.460 0.012 0.000 1.026 17 Y HN 0.221 nan 8.280 nan 0.000 0.549 18 c N 1.396 120.096 118.600 0.167 0.000 2.688 18 c HA 0.178 4.747 4.570 -0.003 0.000 0.297 18 c C 0.834 174.980 174.090 0.093 0.000 1.308 18 c CA 0.307 56.734 56.329 0.164 0.000 1.726 18 c CB -1.307 41.416 42.510 0.354 0.000 1.982 18 c HN 0.628 nan 8.230 nan 0.000 0.604 19 D N -0.106 120.322 120.400 0.048 0.000 2.535 19 D HA 0.031 4.670 4.640 -0.003 0.000 0.229 19 D C 0.629 176.916 176.300 -0.022 0.000 1.238 19 D CA 0.163 54.183 54.000 0.034 0.000 0.824 19 D CB -0.314 40.536 40.800 0.084 0.000 1.045 19 D HN 0.443 nan 8.370 nan 0.000 0.500 20 T N -2.647 111.859 114.554 -0.081 0.000 2.880 20 T HA 0.329 4.678 4.350 -0.003 0.000 0.279 20 T C 1.145 175.789 174.700 -0.094 0.000 0.990 20 T CA -0.704 61.328 62.100 -0.114 0.000 0.938 20 T CB 1.685 70.429 68.868 -0.206 0.000 1.206 20 T HN -0.177 nan 8.240 nan 0.000 0.573 21 K N 0.366 120.711 120.400 -0.091 0.000 2.360 21 K HA -0.047 4.271 4.320 -0.003 0.000 0.201 21 K C 1.021 177.574 176.600 -0.079 0.000 1.046 21 K CA 0.819 57.063 56.287 -0.072 0.000 0.945 21 K CB -0.153 32.312 32.500 -0.060 0.000 0.750 21 K HN 0.700 nan 8.250 nan 0.000 0.464 22 Q N -0.243 119.491 119.800 -0.110 0.000 2.205 22 Q HA 0.299 4.637 4.340 -0.003 0.000 0.249 22 Q C -0.479 175.459 176.000 -0.104 0.000 0.948 22 Q CA -0.710 55.029 55.803 -0.106 0.000 0.895 22 Q CB 1.719 30.378 28.738 -0.130 0.000 1.249 22 Q HN -0.221 nan 8.270 nan 0.000 0.458 23 S N 0.282 115.937 115.700 -0.075 0.000 2.548 23 S HA 0.321 4.789 4.470 -0.003 0.000 0.277 23 S C 0.070 174.647 174.600 -0.039 0.000 1.315 23 S CA -0.860 57.303 58.200 -0.062 0.000 1.050 23 S CB -0.105 63.059 63.200 -0.059 0.000 0.918 23 S HN 0.752 nan 8.310 nan 0.000 0.497 24 c N 4.066 122.668 118.600 0.004 0.000 2.351 24 c HA 0.874 5.443 4.570 -0.003 0.000 0.359 24 c C 0.248 174.357 174.090 0.033 0.000 1.193 24 c CA -0.985 55.430 56.329 0.143 0.000 2.270 24 c CB -0.633 42.079 42.510 0.337 0.000 2.369 24 c HN 0.808 nan 8.230 nan 0.000 0.553 25 c N 1.756 120.390 118.600 0.056 0.000 2.561 25 c HA 0.674 5.243 4.570 -0.003 0.000 0.319 25 c C -0.668 173.498 174.090 0.126 0.000 1.198 25 c CA -0.364 55.953 56.329 -0.021 0.000 1.665 25 c CB 0.818 43.322 42.510 -0.011 0.000 2.258 25 c HN 0.872 nan 8.230 nan 0.000 0.493 26 Y N 2.543 122.855 120.300 0.021 0.000 2.301 26 Y HA 0.364 4.912 4.550 -0.003 0.000 0.328 26 Y C -1.541 174.355 175.900 -0.006 0.000 1.242 26 Y CA -2.569 55.544 58.100 0.021 0.000 1.323 26 Y CB -0.133 38.344 38.460 0.028 0.000 1.266 26 Y HN 0.479 nan 8.280 nan 0.000 0.527 27 P HA 0.053 nan 4.420 nan 0.000 0.275 27 P C 0.688 178.025 177.300 0.062 0.000 1.266 27 P CA -0.040 63.091 63.100 0.052 0.000 0.793 27 P CB 0.532 32.247 31.700 0.026 0.000 1.074 28 T N -4.961 109.612 114.554 0.032 0.000 3.118 28 T HA -0.063 4.285 4.350 -0.003 0.000 0.260 28 T C 1.262 175.986 174.700 0.040 0.000 1.139 28 T CA 1.397 63.518 62.100 0.034 0.000 1.085 28 T CB -1.473 67.406 68.868 0.019 0.000 0.934 28 T HN 0.520 nan 8.240 nan 0.000 0.518 29 T N -1.959 112.622 114.554 0.045 0.000 3.081 29 T HA 0.540 4.888 4.350 -0.003 0.000 0.250 29 T C 1.084 175.804 174.700 0.035 0.000 1.100 29 T CA 0.177 62.304 62.100 0.045 0.000 1.038 29 T CB -0.244 68.659 68.868 0.059 0.000 0.962 29 T HN 1.047 nan 8.240 nan 0.000 0.516 30 G N 0.804 109.625 108.800 0.035 0.000 2.357 30 G HA2 0.091 4.050 3.960 -0.003 0.000 0.643 30 G HA3 0.091 4.050 3.960 -0.003 0.000 0.643 30 G C -1.167 173.691 174.900 -0.071 0.000 1.358 30 G CA -0.966 44.139 45.100 0.009 0.000 0.986 30 G HN 0.418 nan 8.290 nan 0.000 0.620 31 K N 0.905 121.175 120.400 -0.216 0.000 2.511 31 K HA 0.295 4.613 4.320 -0.003 0.000 0.280 31 K C -1.702 174.750 176.600 -0.246 0.000 1.008 31 K CA -0.467 55.465 56.287 -0.590 0.000 1.050 31 K CB 0.158 32.257 32.500 -0.668 0.000 0.889 31 K HN 0.270 nan 8.250 nan 0.000 0.484 32 P HA 0.046 nan 4.420 nan 0.000 0.272 32 P C -1.154 176.175 177.300 0.048 0.000 1.230 32 P CA -0.403 62.686 63.100 -0.018 0.000 0.788 32 P CB 0.776 32.455 31.700 -0.034 0.000 0.949 33 A N 1.536 124.377 122.820 0.036 0.000 2.507 33 A HA 0.361 4.680 4.320 -0.003 0.000 0.235 33 A C 0.599 178.230 177.584 0.078 0.000 1.070 33 A CA 0.280 52.351 52.037 0.057 0.000 0.768 33 A CB -0.606 18.428 19.000 0.057 0.000 1.011 33 A HN 0.560 nan 8.150 nan 0.000 0.502 34 A N 1.985 124.881 122.820 0.127 0.000 2.922 34 A HA 0.521 4.839 4.320 -0.003 0.000 0.298 34 A C -0.126 177.569 177.584 0.185 0.000 1.588 34 A CA 0.007 52.131 52.037 0.146 0.000 1.288 34 A CB -0.606 18.552 19.000 0.263 0.000 1.130 34 A HN 0.825 nan 8.150 nan 0.000 0.557 35 D N 0.332 120.739 120.400 0.011 0.000 2.609 35 D HA 0.471 5.110 4.640 -0.003 0.000 0.239 35 D C -0.840 175.544 176.300 0.139 0.000 1.229 35 D CA -0.578 53.583 54.000 0.268 0.000 0.808 35 D CB 0.843 41.764 40.800 0.202 0.000 1.448 35 D HN 0.144 nan 8.370 nan 0.000 0.433 36 F N 0.650 120.808 119.950 0.347 0.000 2.553 36 F HA 0.455 4.980 4.527 -0.003 0.000 0.356 36 F C 1.561 177.372 175.800 0.019 0.000 1.142 36 F CA 1.017 59.134 58.000 0.195 0.000 1.322 36 F CB 0.879 39.975 39.000 0.161 0.000 1.126 36 F HN 0.231 nan 8.300 nan 0.000 0.599 37 G N 2.447 111.310 108.800 0.104 0.000 2.498 37 G HA2 0.616 4.574 3.960 -0.003 0.000 0.312 37 G HA3 0.616 4.574 3.960 -0.003 0.000 0.312 37 G C -1.029 173.805 174.900 -0.111 0.000 1.230 37 G CA -1.014 44.094 45.100 0.015 0.000 0.968 37 G HN 0.546 nan 8.290 nan 0.000 0.481 38 I N 0.615 121.018 120.570 -0.278 0.000 2.683 38 I HA 0.026 4.194 4.170 -0.003 0.000 0.286 38 I C 1.398 177.177 176.117 -0.563 0.000 1.175 38 I CA 0.269 61.156 61.300 -0.688 0.000 1.429 38 I CB 0.820 38.095 38.000 -1.208 0.000 1.371 38 I HN 0.833 nan 8.210 nan 0.000 0.569 39 H N 4.699 123.447 119.070 -0.537 0.000 2.361 39 H HA 0.325 4.880 4.556 -0.003 0.000 0.308 39 H C 0.846 176.100 175.328 -0.124 0.000 1.053 39 H CA 0.426 56.404 56.048 -0.116 0.000 1.377 39 H CB 0.656 30.354 29.762 -0.107 0.000 1.434 39 H HN 0.702 nan 8.280 nan 0.000 0.548 40 G N 0.078 108.574 108.800 -0.507 0.000 2.441 40 G HA2 0.346 4.305 3.960 -0.003 0.000 0.294 40 G HA3 0.346 4.305 3.960 -0.003 0.000 0.294 40 G C -2.327 172.125 174.900 -0.746 0.000 1.393 40 G CA -0.647 44.242 45.100 -0.353 0.000 0.796 40 G HN 0.219 nan 8.290 nan 0.000 0.494 41 L N 0.494 121.577 121.223 -0.234 0.000 2.388 41 L HA 0.795 5.134 4.340 -0.003 0.000 0.267 41 L C -1.642 175.389 176.870 0.268 0.000 0.995 41 L CA -1.128 53.652 54.840 -0.100 0.000 0.864 41 L CB 0.693 42.649 42.059 -0.170 0.000 1.216 41 L HN 0.504 nan 8.230 nan 0.000 0.430 42 W N 6.094 127.443 121.300 0.080 0.000 2.361 42 W HA 0.490 5.150 4.660 -0.001 0.000 0.314 42 W C -2.379 174.059 176.519 -0.136 0.000 1.041 42 W CA -3.174 54.086 57.345 -0.142 0.000 1.241 42 W CB 0.971 30.167 29.460 -0.439 0.000 1.279 42 W HN 0.392 nan 8.180 nan 0.000 0.436 43 P HA 0.033 nan 4.420 nan 0.000 0.266 43 P C -0.160 176.868 177.300 -0.453 0.000 1.195 43 P CA 0.553 63.154 63.100 -0.833 0.000 0.768 43 P CB 0.686 31.635 31.700 -1.252 0.000 0.838 44 N N 1.327 119.676 118.700 -0.585 0.000 2.708 44 N HA 0.354 5.092 4.740 -0.003 0.000 0.257 44 N C -1.324 173.884 175.510 -0.503 0.000 1.373 44 N CA -0.713 52.022 53.050 -0.524 0.000 0.843 44 N CB 1.448 39.479 38.487 -0.760 0.000 1.503 44 N HN 0.286 nan 8.380 nan 0.000 0.504 45 N N -0.738 117.844 118.700 -0.195 0.000 2.531 45 N HA 0.276 5.014 4.740 -0.003 0.000 0.290 45 N C -0.214 175.387 175.510 0.152 0.000 1.257 45 N CA -0.781 52.265 53.050 -0.007 0.000 0.863 45 N CB 0.820 39.327 38.487 0.032 0.000 1.320 45 N HN 0.650 nan 8.380 nan 0.000 0.538 46 N N -0.305 118.490 118.700 0.160 0.000 2.398 46 N HA -0.075 4.664 4.740 -0.003 0.000 0.188 46 N C -0.266 175.301 175.510 0.094 0.000 1.122 46 N CA 0.390 53.539 53.050 0.165 0.000 0.866 46 N CB -0.041 38.505 38.487 0.097 0.000 0.970 46 N HN 0.542 nan 8.380 nan 0.000 0.462 47 D N -1.859 118.590 120.400 0.082 0.000 2.368 47 D HA 0.224 4.862 4.640 -0.003 0.000 0.218 47 D C 1.126 177.474 176.300 0.081 0.000 1.112 47 D CA 0.051 54.088 54.000 0.060 0.000 0.834 47 D CB -0.380 40.442 40.800 0.037 0.000 0.953 47 D HN 0.237 nan 8.370 nan 0.000 0.505 48 G N 0.272 109.149 108.800 0.127 0.000 2.176 48 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.253 48 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.253 48 G C 0.479 175.487 174.900 0.181 0.000 0.979 48 G CA 0.575 45.772 45.100 0.161 0.000 0.641 48 G HN 0.814 nan 8.290 nan 0.000 0.530 49 T N -1.342 113.290 114.554 0.129 0.000 2.912 49 T HA 0.802 5.151 4.350 -0.003 0.000 0.280 49 T C -0.262 174.532 174.700 0.156 0.000 0.989 49 T CA -0.027 62.122 62.100 0.082 0.000 0.995 49 T CB 2.142 70.991 68.868 -0.032 0.000 1.077 49 T HN 1.549 nan 8.240 nan 0.000 0.531 50 Y N -1.815 118.470 120.300 -0.025 0.000 2.581 50 Y HA 0.751 5.301 4.550 -0.001 0.000 0.337 50 Y C -3.069 172.784 175.900 -0.078 0.000 1.108 50 Y CA -2.618 55.446 58.100 -0.060 0.000 1.033 50 Y CB 0.198 38.641 38.460 -0.029 0.000 1.318 50 Y HN 0.579 nan 8.280 nan 0.000 0.459 51 P HA 0.495 nan 4.420 nan 0.000 0.279 51 P C -1.011 176.260 177.300 -0.048 0.000 1.252 51 P CA -0.452 62.605 63.100 -0.071 0.000 0.811 51 P CB 1.838 33.492 31.700 -0.077 0.000 1.035 52 S N -0.748 114.872 115.700 -0.134 0.000 2.542 52 S HA 0.313 4.782 4.470 -0.003 0.000 0.276 52 S C -0.805 173.666 174.600 -0.215 0.000 1.148 52 S CA -0.950 57.136 58.200 -0.190 0.000 0.886 52 S CB 0.050 63.157 63.200 -0.156 0.000 1.109 52 S HN 0.520 nan 8.310 nan 0.000 0.458 53 N N 0.163 118.705 118.700 -0.264 0.000 2.688 53 N HA -0.165 4.573 4.740 -0.003 0.000 0.258 53 N C 0.375 175.774 175.510 -0.185 0.000 1.016 53 N CA 0.682 53.602 53.050 -0.216 0.000 0.747 53 N CB -1.943 36.453 38.487 -0.152 0.000 0.895 53 N HN 0.672 nan 8.380 nan 0.000 0.543 54 c N -0.638 117.831 118.600 -0.218 0.000 2.673 54 c HA 0.109 4.678 4.570 -0.003 0.000 0.264 54 c C 1.021 175.028 174.090 -0.138 0.000 1.304 54 c CA 0.123 56.352 56.329 -0.167 0.000 1.727 54 c CB -0.521 41.882 42.510 -0.178 0.000 1.932 54 c HN 0.610 nan 8.230 nan 0.000 0.563 55 D N -0.274 120.032 120.400 -0.156 0.000 2.668 55 D HA 0.155 4.793 4.640 -0.003 0.000 0.247 55 D C -1.811 174.453 176.300 -0.060 0.000 1.268 55 D CA -0.917 53.025 54.000 -0.095 0.000 0.842 55 D CB 0.802 41.548 40.800 -0.090 0.000 1.399 55 D HN 0.059 nan 8.370 nan 0.000 0.530 56 P HA -0.006 nan 4.420 nan 0.000 0.230 56 P C 0.382 177.703 177.300 0.035 0.000 1.158 56 P CA 0.315 63.414 63.100 -0.001 0.000 0.769 56 P CB 0.418 32.114 31.700 -0.007 0.000 0.807 57 N N -0.036 118.686 118.700 0.037 0.000 2.322 57 N HA 0.034 4.773 4.740 -0.003 0.000 0.216 57 N C 0.110 175.676 175.510 0.094 0.000 1.144 57 N CA 0.361 53.446 53.050 0.057 0.000 0.830 57 N CB 0.185 38.696 38.487 0.040 0.000 1.034 57 N HN 0.037 nan 8.380 nan 0.000 0.484 58 S N 1.454 117.236 115.700 0.138 0.000 2.359 58 S HA 0.247 4.716 4.470 -0.003 0.000 0.148 58 S C -2.757 172.082 174.600 0.399 0.000 1.610 58 S CA -1.179 57.168 58.200 0.244 0.000 1.274 58 S CB 0.515 63.898 63.200 0.305 0.000 1.380 58 S HN -0.023 nan 8.310 nan 0.000 0.380 59 P HA 0.068 nan 4.420 nan 0.000 0.270 59 P C -0.346 177.192 177.300 0.396 0.000 1.223 59 P CA -0.269 63.039 63.100 0.348 0.000 0.785 59 P CB 0.258 32.088 31.700 0.215 0.000 0.923 60 Y N 1.368 121.872 120.300 0.340 0.000 2.712 60 Y HA 0.117 4.665 4.550 -0.003 0.000 0.333 60 Y C 0.003 175.913 175.900 0.016 0.000 1.225 60 Y CA 0.595 58.774 58.100 0.132 0.000 1.499 60 Y CB 0.107 38.715 38.460 0.246 0.000 1.288 60 Y HN 0.259 nan 8.280 nan 0.000 0.575 61 D N 5.614 125.621 120.400 -0.654 0.000 2.402 61 D HA 0.089 4.728 4.640 -0.003 0.000 0.252 61 D C 0.116 175.965 176.300 -0.751 0.000 1.294 61 D CA -0.367 53.305 54.000 -0.547 0.000 0.948 61 D CB 1.551 42.196 40.800 -0.259 0.000 1.202 61 D HN 0.896 nan 8.370 nan 0.000 0.561 62 Q N 1.632 120.970 119.800 -0.770 0.000 2.364 62 Q HA -0.110 4.228 4.340 -0.003 0.000 0.207 62 Q C 1.486 177.312 176.000 -0.291 0.000 0.970 62 Q CA 1.350 56.825 55.803 -0.548 0.000 0.888 62 Q CB 0.327 28.927 28.738 -0.230 0.000 0.951 62 Q HN 0.479 nan 8.270 nan 0.000 0.469 63 S N -0.767 114.803 115.700 -0.218 0.000 2.481 63 S HA -0.136 4.333 4.470 -0.003 0.000 0.231 63 S C 1.548 176.072 174.600 -0.127 0.000 0.996 63 S CA 0.707 58.828 58.200 -0.133 0.000 0.942 63 S CB -0.047 63.097 63.200 -0.093 0.000 0.768 63 S HN 0.442 nan 8.310 nan 0.000 0.520 64 Q N 0.732 120.430 119.800 -0.170 0.000 2.378 64 Q HA 0.203 4.541 4.340 -0.003 0.000 0.205 64 Q C 1.286 177.261 176.000 -0.042 0.000 0.954 64 Q CA 0.995 56.732 55.803 -0.110 0.000 0.901 64 Q CB -0.247 28.403 28.738 -0.146 0.000 0.981 64 Q HN 0.934 nan 8.270 nan 0.000 0.483 65 I N -2.776 117.717 120.570 -0.129 0.000 3.424 65 I HA 0.284 4.452 4.170 -0.003 0.000 0.339 65 I C 1.373 177.412 176.117 -0.129 0.000 1.549 65 I CA -0.216 61.016 61.300 -0.114 0.000 1.049 65 I CB 0.437 38.266 38.000 -0.286 0.000 1.439 65 I HN -0.106 nan 8.210 nan 0.000 0.500 66 S N 1.457 117.113 115.700 -0.073 0.000 2.383 66 S HA -0.238 4.231 4.470 -0.003 0.000 0.227 66 S C 1.646 176.218 174.600 -0.047 0.000 1.026 66 S CA 1.589 59.750 58.200 -0.065 0.000 0.981 66 S CB -0.471 62.702 63.200 -0.045 0.000 0.818 66 S HN 0.725 nan 8.310 nan 0.000 0.472 67 D N 1.727 122.121 120.400 -0.010 0.000 2.310 67 D HA -0.087 4.551 4.640 -0.003 0.000 0.212 67 D C 1.808 178.087 176.300 -0.035 0.000 0.965 67 D CA 0.687 54.689 54.000 0.004 0.000 0.879 67 D CB -0.439 40.400 40.800 0.065 0.000 0.921 67 D HN 0.518 nan 8.370 nan 0.000 0.510 68 L N -0.171 120.992 121.223 -0.100 0.000 2.554 68 L HA 0.076 4.414 4.340 -0.003 0.000 0.225 68 L C 2.247 179.001 176.870 -0.193 0.000 1.104 68 L CA -0.256 54.489 54.840 -0.159 0.000 0.866 68 L CB 0.063 41.968 42.059 -0.255 0.000 1.047 68 L HN -0.109 nan 8.230 nan 0.000 0.468 69 I N 0.664 121.124 120.570 -0.183 0.000 2.208 69 I HA -0.254 3.915 4.170 -0.003 0.000 0.245 69 I C 2.697 178.754 176.117 -0.099 0.000 1.097 69 I CA 1.800 62.979 61.300 -0.200 0.000 1.363 69 I CB -0.912 37.031 38.000 -0.094 0.000 1.051 69 I HN 0.325 nan 8.210 nan 0.000 0.413 70 S N -0.552 115.122 115.700 -0.042 0.000 2.402 70 S HA -0.139 4.329 4.470 -0.003 0.000 0.229 70 S C 2.153 176.758 174.600 0.007 0.000 1.021 70 S CA 1.282 59.485 58.200 0.005 0.000 0.974 70 S CB -0.572 62.634 63.200 0.011 0.000 0.800 70 S HN 0.414 nan 8.310 nan 0.000 0.484 71 S N 1.480 117.165 115.700 -0.024 0.000 2.368 71 S HA 0.034 4.503 4.470 -0.003 0.000 0.224 71 S C 1.947 176.552 174.600 0.007 0.000 1.029 71 S CA 1.077 59.273 58.200 -0.007 0.000 0.988 71 S CB -0.521 62.665 63.200 -0.023 0.000 0.838 71 S HN 0.527 nan 8.310 nan 0.000 0.462 72 M N 0.764 120.309 119.600 -0.091 0.000 2.159 72 M HA -0.155 4.323 4.480 -0.003 0.000 0.263 72 M C 2.466 178.852 176.300 0.143 0.000 1.063 72 M CA 1.556 56.755 55.300 -0.168 0.000 1.110 72 M CB -0.452 31.637 32.600 -0.852 0.000 1.374 72 M HN 0.418 nan 8.290 nan 0.000 0.411 73 Q N -0.037 119.870 119.800 0.178 0.000 2.084 73 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 73 Q C 2.051 178.188 176.000 0.227 0.000 0.978 73 Q CA 1.564 57.547 55.803 0.300 0.000 0.844 73 Q CB -0.112 28.747 28.738 0.202 0.000 0.898 73 Q HN 0.620 nan 8.270 nan 0.000 0.426 74 Q N -0.058 119.834 119.800 0.152 0.000 2.062 74 Q HA -0.076 4.263 4.340 -0.003 0.000 0.196 74 Q C 1.087 177.174 176.000 0.146 0.000 0.967 74 Q CA 1.324 57.200 55.803 0.123 0.000 0.832 74 Q CB 0.130 28.918 28.738 0.084 0.000 0.899 74 Q HN 0.392 nan 8.270 nan 0.000 0.442 75 N N -1.372 117.430 118.700 0.169 0.000 2.254 75 N HA -0.014 4.725 4.740 -0.003 0.000 0.190 75 N C -0.422 175.228 175.510 0.233 0.000 1.107 75 N CA -0.026 53.120 53.050 0.159 0.000 0.869 75 N CB 0.593 39.145 38.487 0.107 0.000 0.983 75 N HN 0.192 nan 8.380 nan 0.000 0.487 76 W N 3.015 124.418 121.300 0.171 0.000 1.402 76 W HA 0.392 5.051 4.660 -0.003 0.000 0.300 76 W C -3.122 173.674 176.519 0.461 0.000 0.853 76 W CA -2.220 55.295 57.345 0.283 0.000 2.057 76 W CB 0.242 29.858 29.460 0.259 0.000 2.087 76 W HN -0.113 nan 8.180 nan 0.000 0.466 77 P HA 0.181 nan 4.420 nan 0.000 0.281 77 P C -0.078 177.389 177.300 0.279 0.000 1.249 77 P CA 0.147 63.468 63.100 0.369 0.000 0.810 77 P CB 1.870 33.672 31.700 0.169 0.000 1.008 78 T N 2.166 116.775 114.554 0.092 0.000 2.856 78 T HA 0.281 4.630 4.350 -0.003 0.000 0.292 78 T C 0.609 175.166 174.700 -0.237 0.000 0.980 78 T CA -0.455 61.520 62.100 -0.209 0.000 1.091 78 T CB -0.303 68.390 68.868 -0.292 0.000 0.936 78 T HN 0.114 nan 8.240 nan 0.000 0.503 79 L N 3.645 124.620 121.223 -0.415 0.000 2.959 79 L HA 0.463 4.801 4.340 -0.003 0.000 0.259 79 L C 1.180 177.975 176.870 -0.125 0.000 1.185 79 L CA -0.101 54.596 54.840 -0.239 0.000 0.998 79 L CB -0.820 41.071 42.059 -0.279 0.000 1.337 79 L HN 0.765 nan 8.230 nan 0.000 0.555 80 A N -0.475 122.213 122.820 -0.219 0.000 2.304 80 A HA 0.419 4.738 4.320 -0.003 0.000 0.271 80 A C 0.053 177.625 177.584 -0.020 0.000 1.091 80 A CA -0.158 51.864 52.037 -0.025 0.000 0.812 80 A CB 0.450 19.377 19.000 -0.122 0.000 1.056 80 A HN 0.302 nan 8.150 nan 0.000 0.489 81 c N 2.640 121.248 118.600 0.013 0.000 2.365 81 c HA 0.659 5.228 4.570 -0.003 0.000 0.351 81 c C -1.407 172.665 174.090 -0.029 0.000 1.240 81 c CA -0.639 55.682 56.329 -0.013 0.000 2.062 81 c CB 0.331 42.835 42.510 -0.009 0.000 2.387 81 c HN 0.826 nan 8.230 nan 0.000 0.537 82 P HA 0.281 nan 4.420 nan 0.000 0.279 82 P C -0.546 176.732 177.300 -0.036 0.000 1.252 82 P CA -0.172 62.909 63.100 -0.031 0.000 0.811 82 P CB 0.607 32.289 31.700 -0.028 0.000 1.035 83 S N -0.293 115.392 115.700 -0.025 0.000 2.561 83 S HA 0.398 4.866 4.470 -0.003 0.000 0.294 83 S C 0.665 175.245 174.600 -0.033 0.000 1.294 83 S CA 0.643 58.833 58.200 -0.017 0.000 1.055 83 S CB -0.129 63.073 63.200 0.004 0.000 0.819 83 S HN 0.876 nan 8.310 nan 0.000 0.503 84 G N 0.466 109.236 108.800 -0.049 0.000 2.649 84 G HA2 0.463 4.421 3.960 -0.003 0.000 0.290 84 G HA3 0.463 4.421 3.960 -0.003 0.000 0.290 84 G C 0.446 175.290 174.900 -0.093 0.000 1.426 84 G CA -0.158 44.898 45.100 -0.074 0.000 0.794 84 G HN 0.631 nan 8.290 nan 0.000 0.483 85 S N -1.631 114.000 115.700 -0.114 0.000 2.489 85 S HA 0.369 4.838 4.470 -0.003 0.000 0.228 85 S C 1.795 176.206 174.600 -0.314 0.000 0.995 85 S CA 1.237 59.369 58.200 -0.114 0.000 0.934 85 S CB 0.290 63.457 63.200 -0.054 0.000 0.771 85 S HN 2.543 nan 8.310 nan 0.000 0.522 86 G N 0.467 108.960 108.800 -0.512 0.000 2.352 86 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.204 86 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.204 86 G C 1.110 175.158 174.900 -1.420 0.000 1.004 86 G CA 0.257 44.650 45.100 -1.178 0.000 0.648 86 G HN 0.464 nan 8.290 nan 0.000 0.491 87 S N 0.749 116.010 115.700 -0.732 0.000 2.400 87 S HA -0.107 4.361 4.470 -0.003 0.000 0.232 87 S C 2.340 176.784 174.600 -0.261 0.000 1.025 87 S CA 2.253 60.289 58.200 -0.274 0.000 0.993 87 S CB -0.469 62.765 63.200 0.057 0.000 0.808 87 S HN 0.666 nan 8.310 nan 0.000 0.478 88 T N 1.946 116.373 114.554 -0.212 0.000 2.684 88 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 88 T C 1.407 176.090 174.700 -0.028 0.000 1.036 88 T CA 1.235 63.275 62.100 -0.100 0.000 1.148 88 T CB -0.387 68.434 68.868 -0.079 0.000 0.863 88 T HN 0.397 nan 8.240 nan 0.000 0.436 89 F N 0.872 120.619 119.950 -0.338 0.000 2.084 89 F HA -0.013 4.512 4.527 -0.003 0.000 0.296 89 F C 1.856 177.616 175.800 -0.066 0.000 1.111 89 F CA 0.448 58.334 58.000 -0.191 0.000 1.224 89 F CB -0.821 37.981 39.000 -0.330 0.000 0.991 89 F HN 0.228 nan 8.300 nan 0.000 0.471 90 W N 0.214 121.335 121.300 -0.298 0.000 2.358 90 W HA -0.137 4.521 4.660 -0.003 0.000 0.303 90 W C 2.981 179.197 176.519 -0.506 0.000 1.208 90 W CA 1.399 58.383 57.345 -0.602 0.000 1.274 90 W CB -1.932 27.040 29.460 -0.812 0.000 1.138 90 W HN 0.170 nan 8.180 nan 0.000 0.515 91 S N -0.507 114.867 115.700 -0.543 0.000 2.359 91 S HA -0.291 4.177 4.470 -0.003 0.000 0.224 91 S C 1.891 176.538 174.600 0.078 0.000 1.035 91 S CA 2.072 59.987 58.200 -0.474 0.000 1.018 91 S CB -0.611 62.485 63.200 -0.174 0.000 0.876 91 S HN 0.328 nan 8.310 nan 0.000 0.448 92 H N 1.144 120.251 119.070 0.061 0.000 2.353 92 H HA 0.048 4.602 4.556 -0.003 0.000 0.300 92 H C 2.186 177.640 175.328 0.209 0.000 1.090 92 H CA 2.138 58.273 56.048 0.145 0.000 1.327 92 H CB -0.261 29.628 29.762 0.212 0.000 1.383 92 H HN 0.369 nan 8.280 nan 0.000 0.508 93 E N 0.043 120.380 120.200 0.228 0.000 2.072 93 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 93 E C 2.294 179.044 176.600 0.250 0.000 0.985 93 E CA 0.876 57.469 56.400 0.321 0.000 0.801 93 E CB -0.791 29.221 29.700 0.521 0.000 0.750 93 E HN 0.677 nan 8.360 nan 0.000 0.452 94 W N 2.192 123.567 121.300 0.125 0.000 2.333 94 W HA -0.209 4.450 4.660 -0.002 0.000 0.316 94 W C 1.544 178.011 176.519 -0.087 0.000 1.215 94 W CA 1.605 58.936 57.345 -0.024 0.000 1.278 94 W CB -0.056 29.567 29.460 0.272 0.000 1.154 94 W HN 0.093 nan 8.180 nan 0.000 0.486 95 E N 0.275 120.409 120.200 -0.111 0.000 2.077 95 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 95 E C 2.156 178.523 176.600 -0.389 0.000 0.989 95 E CA 1.674 57.906 56.400 -0.279 0.000 0.800 95 E CB -0.356 29.332 29.700 -0.020 0.000 0.746 95 E HN 0.260 nan 8.360 nan 0.000 0.452 96 K N -0.465 119.683 120.400 -0.421 0.000 2.137 96 K HA -0.085 4.234 4.320 -0.003 0.000 0.202 96 K C 1.754 177.997 176.600 -0.595 0.000 1.052 96 K CA 1.018 56.977 56.287 -0.546 0.000 0.961 96 K CB 0.292 32.338 32.500 -0.757 0.000 0.741 96 K HN 0.145 nan 8.250 nan 0.000 0.452 97 H N -2.003 116.883 119.070 -0.306 0.000 2.408 97 H HA 0.176 4.731 4.556 -0.002 0.000 0.271 97 H C 1.915 177.002 175.328 -0.402 0.000 0.957 97 H CA 0.854 56.767 56.048 -0.226 0.000 1.170 97 H CB -0.027 29.756 29.762 0.035 0.000 1.458 97 H HN 0.316 nan 8.280 nan 0.000 0.491 98 G N 1.130 109.562 108.800 -0.613 0.000 2.422 98 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 98 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 98 G C 1.786 175.935 174.900 -1.252 0.000 1.146 98 G CA 1.963 46.218 45.100 -1.408 0.000 0.769 98 G HN 0.501 nan 8.290 nan 0.000 0.547 99 T N -1.276 112.454 114.554 -1.373 0.000 2.849 99 T HA -0.180 4.168 4.350 -0.003 0.000 0.270 99 T C 2.113 176.511 174.700 -0.503 0.000 1.066 99 T CA 1.358 62.835 62.100 -1.037 0.000 1.130 99 T CB -0.792 67.621 68.868 -0.758 0.000 0.864 99 T HN 0.235 nan 8.240 nan 0.000 0.481 100 c N 1.683 120.029 118.600 -0.423 0.000 2.539 100 c HA 0.638 5.206 4.570 -0.003 0.000 0.271 100 c C 2.304 176.245 174.090 -0.247 0.000 1.412 100 c CA -0.331 55.835 56.329 -0.272 0.000 1.729 100 c CB -1.724 40.627 42.510 -0.263 0.000 1.739 100 c HN 0.716 nan 8.230 nan 0.000 0.570 101 A N 0.148 122.846 122.820 -0.202 0.000 2.713 101 A HA 0.279 4.598 4.320 -0.003 0.000 0.296 101 A C 1.230 178.924 177.584 0.183 0.000 1.255 101 A CA -0.113 51.946 52.037 0.036 0.000 0.955 101 A CB -0.300 18.828 19.000 0.213 0.000 1.149 101 A HN 0.599 nan 8.150 nan 0.000 0.538 102 E N 0.076 120.333 120.200 0.094 0.000 2.442 102 E HA -0.098 4.251 4.350 -0.003 0.000 0.195 102 E C 2.025 178.718 176.600 0.155 0.000 1.030 102 E CA 0.874 57.355 56.400 0.135 0.000 0.869 102 E CB 0.130 29.877 29.700 0.078 0.000 0.857 102 E HN 0.753 nan 8.360 nan 0.000 0.505 103 S N 0.089 115.891 115.700 0.170 0.000 2.383 103 S HA -0.096 4.373 4.470 -0.003 0.000 0.227 103 S C 2.015 176.707 174.600 0.154 0.000 1.026 103 S CA 0.902 59.187 58.200 0.142 0.000 0.981 103 S CB -0.133 63.137 63.200 0.117 0.000 0.818 103 S HN 0.070 nan 8.310 nan 0.000 0.472 104 V N 0.713 120.774 119.914 0.245 0.000 2.627 104 V HA 0.373 4.492 4.120 -0.003 0.000 0.239 104 V C 0.816 177.053 176.094 0.239 0.000 1.077 104 V CA 0.392 62.839 62.300 0.246 0.000 1.103 104 V CB -0.462 31.596 31.823 0.393 0.000 0.802 104 V HN 0.373 nan 8.190 nan 0.000 0.482 105 L N 1.915 123.321 121.223 0.305 0.000 2.272 105 L HA 0.281 4.619 4.340 -0.003 0.000 0.284 105 L C 1.456 178.481 176.870 0.258 0.000 1.045 105 L CA -0.097 54.904 54.840 0.269 0.000 0.842 105 L CB 1.289 43.551 42.059 0.338 0.000 1.224 105 L HN 0.319 nan 8.230 nan 0.000 0.430 106 T N -0.998 113.676 114.554 0.199 0.000 2.942 106 T HA -0.012 4.336 4.350 -0.003 0.000 0.265 106 T C 0.641 175.465 174.700 0.206 0.000 1.062 106 T CA 0.562 62.767 62.100 0.176 0.000 1.139 106 T CB -0.315 68.627 68.868 0.123 0.000 0.883 106 T HN 0.632 nan 8.240 nan 0.000 0.468 107 N N 0.070 118.893 118.700 0.204 0.000 2.509 107 N HA 0.288 5.026 4.740 -0.003 0.000 0.280 107 N C 0.551 176.141 175.510 0.134 0.000 1.306 107 N CA -1.030 52.125 53.050 0.174 0.000 0.782 107 N CB 0.990 39.535 38.487 0.097 0.000 1.493 107 N HN -0.015 nan 8.380 nan 0.000 0.498 108 Q N -0.467 119.233 119.800 -0.165 0.000 2.096 108 Q HA -0.343 3.995 4.340 -0.003 0.000 0.208 108 Q C 1.170 177.232 176.000 0.103 0.000 0.993 108 Q CA 2.336 57.902 55.803 -0.395 0.000 0.862 108 Q CB -0.638 27.684 28.738 -0.694 0.000 0.915 108 Q HN 0.809 nan 8.270 nan 0.000 0.416 109 H N 0.350 119.435 119.070 0.025 0.000 2.319 109 H HA -0.110 4.445 4.556 -0.003 0.000 0.299 109 H C 2.058 177.450 175.328 0.106 0.000 1.092 109 H CA 1.884 57.974 56.048 0.070 0.000 1.302 109 H CB -0.102 29.663 29.762 0.006 0.000 1.373 109 H HN 0.310 nan 8.280 nan 0.000 0.497 110 A N -0.178 122.806 122.820 0.273 0.000 1.933 110 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 110 A C 2.266 179.937 177.584 0.144 0.000 1.175 110 A CA 1.610 53.765 52.037 0.197 0.000 0.628 110 A CB -1.240 17.867 19.000 0.179 0.000 0.814 110 A HN 0.711 nan 8.150 nan 0.000 0.444 111 Y N -0.487 119.845 120.300 0.054 0.000 2.089 111 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 111 Y C 1.994 177.839 175.900 -0.091 0.000 1.139 111 Y CA 1.999 60.090 58.100 -0.016 0.000 1.123 111 Y CB -0.670 37.805 38.460 0.026 0.000 0.980 111 Y HN 0.286 nan 8.280 nan 0.000 0.493 112 F N 0.629 120.630 119.950 0.085 0.000 2.134 112 F HA -0.178 4.348 4.527 -0.003 0.000 0.299 112 F C 2.634 178.356 175.800 -0.129 0.000 1.097 112 F CA 1.911 59.890 58.000 -0.035 0.000 1.264 112 F CB -0.460 38.492 39.000 -0.081 0.000 1.001 112 F HN -0.030 nan 8.300 nan 0.000 0.479 113 K N 0.678 121.057 120.400 -0.036 0.000 2.097 113 K HA -0.244 4.074 4.320 -0.003 0.000 0.206 113 K C 2.211 178.746 176.600 -0.109 0.000 1.049 113 K CA 1.261 57.487 56.287 -0.102 0.000 0.933 113 K CB -0.068 32.354 32.500 -0.131 0.000 0.717 113 K HN -0.082 nan 8.250 nan 0.000 0.442 114 K N 1.073 121.387 120.400 -0.143 0.000 2.063 114 K HA -0.101 4.217 4.320 -0.003 0.000 0.208 114 K C 1.714 178.112 176.600 -0.337 0.000 1.048 114 K CA 1.825 57.970 56.287 -0.236 0.000 0.928 114 K CB -0.632 31.696 32.500 -0.286 0.000 0.713 114 K HN 0.248 nan 8.250 nan 0.000 0.442 115 A N -0.046 122.581 122.820 -0.323 0.000 1.930 115 A HA -0.048 4.270 4.320 -0.003 0.000 0.217 115 A C 1.954 179.410 177.584 -0.214 0.000 1.175 115 A CA 1.191 53.038 52.037 -0.316 0.000 0.627 115 A CB -0.416 18.456 19.000 -0.213 0.000 0.815 115 A HN 0.252 nan 8.150 nan 0.000 0.443 116 L N 0.266 121.428 121.223 -0.101 0.000 2.109 116 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 116 L C 1.741 178.540 176.870 -0.119 0.000 1.086 116 L CA 1.729 56.535 54.840 -0.058 0.000 0.760 116 L CB -1.010 41.040 42.059 -0.016 0.000 0.910 116 L HN 0.325 nan 8.230 nan 0.000 0.437 117 D N -0.658 119.645 120.400 -0.162 0.000 2.178 117 D HA -0.128 4.510 4.640 -0.003 0.000 0.202 117 D C 2.433 178.593 176.300 -0.234 0.000 0.974 117 D CA 0.866 54.769 54.000 -0.162 0.000 0.841 117 D CB 0.030 40.741 40.800 -0.149 0.000 0.953 117 D HN 0.251 nan 8.370 nan 0.000 0.478 118 L N 0.490 121.469 121.223 -0.407 0.000 2.046 118 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 118 L C 2.385 179.004 176.870 -0.417 0.000 1.077 118 L CA 0.980 55.443 54.840 -0.629 0.000 0.747 118 L CB -0.288 40.956 42.059 -1.358 0.000 0.896 118 L HN -0.060 nan 8.230 nan 0.000 0.432 119 K N 0.552 120.826 120.400 -0.210 0.000 2.063 119 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 119 K C 1.774 178.376 176.600 0.004 0.000 1.048 119 K CA 1.523 57.850 56.287 0.066 0.000 0.928 119 K CB -0.218 32.336 32.500 0.090 0.000 0.713 119 K HN 0.182 nan 8.250 nan 0.000 0.442 120 N N 0.552 119.227 118.700 -0.042 0.000 2.453 120 N HA -0.102 4.636 4.740 -0.003 0.000 0.183 120 N C 1.014 176.505 175.510 -0.033 0.000 1.041 120 N CA 1.045 54.079 53.050 -0.027 0.000 0.900 120 N CB 0.102 38.568 38.487 -0.036 0.000 0.961 120 N HN 0.511 nan 8.380 nan 0.000 0.443 121 Q N -0.539 119.225 119.800 -0.060 0.000 2.352 121 Q HA 0.292 4.631 4.340 -0.003 0.000 0.212 121 Q C 0.045 176.028 176.000 -0.028 0.000 0.888 121 Q CA 0.287 56.062 55.803 -0.047 0.000 0.934 121 Q CB 1.032 29.728 28.738 -0.069 0.000 1.093 121 Q HN 0.240 nan 8.270 nan 0.000 0.523 122 I N 2.122 122.681 120.570 -0.019 0.000 2.479 122 I HA 0.154 4.323 4.170 -0.003 0.000 0.279 122 I C -0.657 175.462 176.117 0.002 0.000 1.102 122 I CA -0.631 60.670 61.300 0.002 0.000 1.196 122 I CB 0.752 38.777 38.000 0.041 0.000 1.427 122 I HN -0.083 nan 8.210 nan 0.000 0.503 123 D N 5.826 126.224 120.400 -0.002 0.000 2.435 123 D HA 0.153 4.791 4.640 -0.003 0.000 0.230 123 D C 0.971 177.255 176.300 -0.027 0.000 1.215 123 D CA 0.150 54.157 54.000 0.011 0.000 0.947 123 D CB 0.872 41.689 40.800 0.029 0.000 1.048 123 D HN 0.435 nan 8.370 nan 0.000 0.512 124 L N 3.113 124.274 121.223 -0.103 0.000 2.072 124 L HA -0.146 4.193 4.340 -0.003 0.000 0.205 124 L C 2.199 179.020 176.870 -0.081 0.000 1.079 124 L CA 0.375 55.054 54.840 -0.269 0.000 0.752 124 L CB -0.304 41.266 42.059 -0.814 0.000 0.906 124 L HN 0.382 nan 8.230 nan 0.000 0.436 125 L N -0.366 120.954 121.223 0.162 0.000 1.989 125 L HA -0.241 4.098 4.340 -0.003 0.000 0.211 125 L C 2.663 179.605 176.870 0.121 0.000 1.071 125 L CA 1.922 56.923 54.840 0.270 0.000 0.749 125 L CB -0.588 41.698 42.059 0.378 0.000 0.890 125 L HN 0.098 nan 8.230 nan 0.000 0.431 126 S N -0.360 115.394 115.700 0.091 0.000 2.359 126 S HA -0.219 4.249 4.470 -0.003 0.000 0.223 126 S C 1.948 176.557 174.600 0.014 0.000 1.039 126 S CA 1.925 60.157 58.200 0.054 0.000 1.042 126 S CB -0.557 62.670 63.200 0.045 0.000 0.915 126 S HN 0.460 nan 8.310 nan 0.000 0.439 127 I N 1.430 121.993 120.570 -0.011 0.000 2.118 127 I HA -0.247 3.921 4.170 -0.003 0.000 0.241 127 I C 2.160 178.237 176.117 -0.066 0.000 1.070 127 I CA 1.306 62.580 61.300 -0.043 0.000 1.327 127 I CB -0.433 37.524 38.000 -0.072 0.000 1.034 127 I HN 0.238 nan 8.210 nan 0.000 0.405 128 L N -0.198 120.976 121.223 -0.081 0.000 2.042 128 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 128 L C 2.753 179.529 176.870 -0.156 0.000 1.076 128 L CA 1.129 55.892 54.840 -0.128 0.000 0.749 128 L CB -0.763 41.239 42.059 -0.095 0.000 0.893 128 L HN 0.345 nan 8.230 nan 0.000 0.432 129 Q N 0.005 119.755 119.800 -0.083 0.000 2.135 129 Q HA -0.145 4.194 4.340 -0.003 0.000 0.204 129 Q C 2.318 178.284 176.000 -0.057 0.000 0.981 129 Q CA 1.690 57.437 55.803 -0.093 0.000 0.856 129 Q CB -0.868 27.915 28.738 0.074 0.000 0.902 129 Q HN 0.579 nan 8.270 nan 0.000 0.425 130 G N 0.714 109.496 108.800 -0.030 0.000 2.448 130 G HA2 -0.118 3.841 3.960 -0.003 0.000 0.219 130 G HA3 -0.118 3.841 3.960 -0.003 0.000 0.219 130 G C 1.252 176.132 174.900 -0.033 0.000 1.127 130 G CA 0.854 45.947 45.100 -0.013 0.000 0.766 130 G HN 0.445 nan 8.290 nan 0.000 0.552 131 A N -0.222 122.552 122.820 -0.075 0.000 2.337 131 A HA 0.422 4.741 4.320 -0.003 0.000 0.227 131 A C 0.942 178.469 177.584 -0.095 0.000 1.259 131 A CA 0.870 52.861 52.037 -0.076 0.000 0.870 131 A CB -0.167 18.777 19.000 -0.094 0.000 0.927 131 A HN 0.318 nan 8.150 nan 0.000 0.497 132 D N -1.491 118.829 120.400 -0.133 0.000 2.907 132 D HA -0.146 4.493 4.640 -0.003 0.000 0.226 132 D C -0.538 175.511 176.300 -0.418 0.000 1.141 132 D CA 0.784 54.699 54.000 -0.142 0.000 0.779 132 D CB -1.690 39.159 40.800 0.083 0.000 1.095 132 D HN 0.492 nan 8.370 nan 0.000 0.430 133 I N 1.187 121.366 120.570 -0.652 0.000 2.382 133 I HA 0.358 4.527 4.170 -0.003 0.000 0.286 133 I C 0.085 175.786 176.117 -0.694 0.000 1.002 133 I CA -0.603 60.252 61.300 -0.742 0.000 1.135 133 I CB 1.240 38.836 38.000 -0.675 0.000 1.288 133 I HN 0.063 nan 8.210 nan 0.000 0.448 134 H N 6.064 125.068 119.070 -0.110 0.000 2.690 134 H HA 0.359 4.914 4.556 -0.003 0.000 0.368 134 H C -2.374 172.681 175.328 -0.454 0.000 1.150 134 H CA -2.100 53.852 56.048 -0.159 0.000 1.174 134 H CB 1.780 31.529 29.762 -0.022 0.000 1.684 134 H HN 0.308 nan 8.280 nan 0.000 0.538 135 P HA 0.032 nan 4.420 nan 0.000 0.249 135 P C -0.604 176.537 177.300 -0.266 0.000 1.737 135 P CA -0.047 62.352 63.100 -1.168 0.000 1.128 135 P CB -0.123 30.840 31.700 -1.228 0.000 1.942 136 D N 0.407 120.778 120.400 -0.048 0.000 2.563 136 D HA 0.142 4.780 4.640 -0.003 0.000 0.237 136 D C 1.280 177.620 176.300 0.067 0.000 1.282 136 D CA -0.581 53.443 54.000 0.040 0.000 0.816 136 D CB -0.553 40.292 40.800 0.075 0.000 1.066 136 D HN 0.292 nan 8.370 nan 0.000 0.501 137 G N 0.687 109.544 108.800 0.095 0.000 2.180 137 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.263 137 G HA3 -0.355 3.604 3.960 -0.003 0.000 0.263 137 G C 0.041 174.979 174.900 0.064 0.000 0.989 137 G CA 0.491 45.653 45.100 0.104 0.000 0.692 137 G HN 0.490 nan 8.290 nan 0.000 0.526 138 E N 0.258 120.472 120.200 0.024 0.000 2.408 138 E HA 0.430 4.778 4.350 -0.003 0.000 0.259 138 E C 0.285 176.766 176.600 -0.198 0.000 1.110 138 E CA 0.165 56.452 56.400 -0.188 0.000 0.929 138 E CB 0.565 29.969 29.700 -0.494 0.000 0.971 138 E HN 0.160 nan 8.360 nan 0.000 0.438 139 S N 0.767 116.323 115.700 -0.241 0.000 2.525 139 S HA 0.366 4.835 4.470 -0.003 0.000 0.278 139 S C -1.172 173.254 174.600 -0.290 0.000 1.234 139 S CA -0.475 57.641 58.200 -0.139 0.000 1.058 139 S CB 0.249 63.406 63.200 -0.072 0.000 0.983 139 S HN 0.264 nan 8.310 nan 0.000 0.495 140 Y N 0.509 120.816 120.300 0.011 0.000 2.536 140 Y HA 0.340 4.889 4.550 -0.003 0.000 0.347 140 Y C 0.168 176.048 175.900 -0.033 0.000 1.000 140 Y CA -1.194 56.901 58.100 -0.008 0.000 1.051 140 Y CB 0.982 39.434 38.460 -0.013 0.000 1.259 140 Y HN 0.457 nan 8.280 nan 0.000 0.468 141 D N 2.118 122.590 120.400 0.119 0.000 2.382 141 D HA -0.004 4.634 4.640 -0.003 0.000 0.245 141 D C 1.054 177.361 176.300 0.011 0.000 1.120 141 D CA 0.081 54.105 54.000 0.040 0.000 0.890 141 D CB 1.245 42.059 40.800 0.024 0.000 1.201 141 D HN 0.498 nan 8.370 nan 0.000 0.433 142 L N 3.974 125.180 121.223 -0.029 0.000 2.046 142 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 142 L C 2.217 179.037 176.870 -0.084 0.000 1.077 142 L CA 1.690 56.483 54.840 -0.080 0.000 0.747 142 L CB -0.574 41.422 42.059 -0.106 0.000 0.896 142 L HN 0.406 nan 8.230 nan 0.000 0.432 143 V N -0.806 119.075 119.914 -0.056 0.000 2.392 143 V HA -0.266 3.852 4.120 -0.003 0.000 0.249 143 V C 2.294 178.361 176.094 -0.046 0.000 1.059 143 V CA 2.107 64.379 62.300 -0.048 0.000 1.051 143 V CB -0.895 30.911 31.823 -0.027 0.000 0.658 143 V HN 0.451 nan 8.190 nan 0.000 0.455 144 N N 0.958 119.638 118.700 -0.033 0.000 2.084 144 N HA -0.035 4.703 4.740 -0.003 0.000 0.190 144 N C 1.815 177.278 175.510 -0.079 0.000 1.030 144 N CA 2.282 55.310 53.050 -0.036 0.000 0.849 144 N CB -0.472 38.017 38.487 0.004 0.000 1.012 144 N HN 0.593 nan 8.380 nan 0.000 0.423 145 I N 1.130 121.633 120.570 -0.111 0.000 2.127 145 I HA -0.288 3.880 4.170 -0.003 0.000 0.241 145 I C 2.664 178.690 176.117 -0.152 0.000 1.075 145 I CA 1.092 62.287 61.300 -0.175 0.000 1.334 145 I CB -0.284 37.578 38.000 -0.229 0.000 1.040 145 I HN 0.115 nan 8.210 nan 0.000 0.405 146 R N 1.112 121.530 120.500 -0.137 0.000 2.122 146 R HA -0.255 4.084 4.340 -0.003 0.000 0.236 146 R C 2.211 178.467 176.300 -0.073 0.000 1.129 146 R CA 2.521 58.556 56.100 -0.109 0.000 0.925 146 R CB -0.351 29.883 30.300 -0.110 0.000 0.850 146 R HN 0.358 nan 8.270 nan 0.000 0.431 147 N N 0.201 118.866 118.700 -0.058 0.000 2.205 147 N HA -0.170 4.568 4.740 -0.003 0.000 0.186 147 N C 1.511 176.991 175.510 -0.051 0.000 1.015 147 N CA 1.487 54.512 53.050 -0.042 0.000 0.862 147 N CB -0.446 38.020 38.487 -0.034 0.000 0.986 147 N HN 0.386 nan 8.380 nan 0.000 0.429 148 A N 0.869 123.646 122.820 -0.071 0.000 1.898 148 A HA -0.040 4.279 4.320 -0.003 0.000 0.216 148 A C 2.325 179.865 177.584 -0.073 0.000 1.181 148 A CA 0.868 52.860 52.037 -0.075 0.000 0.620 148 A CB -0.563 18.375 19.000 -0.103 0.000 0.819 148 A HN 0.209 nan 8.150 nan 0.000 0.442 149 I N -0.706 119.813 120.570 -0.084 0.000 2.202 149 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 149 I C 2.542 178.642 176.117 -0.030 0.000 1.091 149 I CA 1.659 62.917 61.300 -0.071 0.000 1.368 149 I CB -0.199 37.747 38.000 -0.091 0.000 1.058 149 I HN 0.323 nan 8.210 nan 0.000 0.410 150 K N 0.741 121.127 120.400 -0.024 0.000 2.057 150 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 150 K C 2.270 178.852 176.600 -0.031 0.000 1.049 150 K CA 1.696 57.979 56.287 -0.006 0.000 0.931 150 K CB 0.012 32.514 32.500 0.002 0.000 0.714 150 K HN 0.161 nan 8.250 nan 0.000 0.440 151 S N 0.394 116.073 115.700 -0.036 0.000 2.383 151 S HA -0.148 4.320 4.470 -0.003 0.000 0.229 151 S C 1.911 176.488 174.600 -0.039 0.000 1.030 151 S CA 1.299 59.475 58.200 -0.040 0.000 1.002 151 S CB -0.140 63.038 63.200 -0.036 0.000 0.829 151 S HN 0.516 nan 8.310 nan 0.000 0.467 152 A N 1.231 124.032 122.820 -0.033 0.000 1.935 152 A HA 0.159 4.477 4.320 -0.003 0.000 0.214 152 A C 2.048 179.625 177.584 -0.012 0.000 1.178 152 A CA 1.006 53.028 52.037 -0.025 0.000 0.640 152 A CB -0.447 18.536 19.000 -0.028 0.000 0.825 152 A HN 0.649 nan 8.150 nan 0.000 0.447 153 I N -5.718 114.853 120.570 0.002 0.000 3.708 153 I HA 0.497 4.665 4.170 -0.003 0.000 0.302 153 I C 1.378 177.507 176.117 0.021 0.000 1.255 153 I CA 0.802 62.133 61.300 0.052 0.000 1.362 153 I CB 0.410 38.474 38.000 0.106 0.000 1.100 153 I HN 0.361 nan 8.210 nan 0.000 0.434 154 G N 0.589 109.342 108.800 -0.079 0.000 2.175 154 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 154 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 154 G C -0.218 174.353 174.900 -0.547 0.000 0.982 154 G CA 0.161 45.078 45.100 -0.306 0.000 0.641 154 G HN 0.495 nan 8.290 nan 0.000 0.527 155 Y N 0.194 120.510 120.300 0.026 0.000 2.536 155 Y HA 0.630 5.179 4.550 -0.002 0.000 0.347 155 Y C 0.601 176.548 175.900 0.078 0.000 1.000 155 Y CA -0.628 57.502 58.100 0.049 0.000 1.051 155 Y CB 1.802 40.293 38.460 0.053 0.000 1.259 155 Y HN 0.031 nan 8.280 nan 0.000 0.468 156 T N 5.405 120.126 114.554 0.279 0.000 2.794 156 T HA 0.257 4.606 4.350 -0.003 0.000 0.296 156 T C -2.375 172.510 174.700 0.308 0.000 0.949 156 T CA -1.190 61.059 62.100 0.249 0.000 1.101 156 T CB 0.563 69.614 68.868 0.304 0.000 0.905 156 T HN 0.298 nan 8.240 nan 0.000 0.516 157 P HA 0.211 nan 4.420 nan 0.000 0.277 157 P C -0.930 176.433 177.300 0.103 0.000 1.271 157 P CA -0.864 62.339 63.100 0.173 0.000 0.795 157 P CB 1.237 32.961 31.700 0.041 0.000 1.101 158 W N 1.937 123.165 121.300 -0.119 0.000 2.600 158 W HA 0.382 5.040 4.660 -0.002 0.000 0.325 158 W C -1.793 174.584 176.519 -0.237 0.000 1.034 158 W CA -0.863 56.238 57.345 -0.406 0.000 1.226 158 W CB 1.359 30.489 29.460 -0.551 0.000 1.379 158 W HN 0.081 nan 8.180 nan 0.000 0.466 159 I N 5.085 125.071 120.570 -0.973 0.000 2.336 159 I HA 0.227 4.396 4.170 -0.003 0.000 0.292 159 I C 0.132 175.664 176.117 -0.975 0.000 0.991 159 I CA -0.591 60.275 61.300 -0.723 0.000 1.227 159 I CB 1.295 38.979 38.000 -0.526 0.000 1.366 159 I HN 0.473 nan 8.210 nan 0.000 0.466 160 Q N 4.745 124.307 119.800 -0.397 0.000 2.312 160 Q HA 0.497 4.835 4.340 -0.003 0.000 0.263 160 Q C -1.406 174.625 176.000 0.052 0.000 0.995 160 Q CA -0.398 55.311 55.803 -0.157 0.000 0.853 160 Q CB 2.169 30.990 28.738 0.139 0.000 1.300 160 Q HN 0.738 nan 8.270 nan 0.000 0.448 161 c N 2.875 121.512 118.600 0.062 0.000 2.401 161 c HA 0.620 5.189 4.570 -0.003 0.000 0.356 161 c C 0.087 174.281 174.090 0.173 0.000 1.192 161 c CA -0.525 55.869 56.329 0.109 0.000 2.028 161 c CB 0.892 43.406 42.510 0.007 0.000 2.344 161 c HN 1.111 nan 8.230 nan 0.000 0.525 162 N N -0.774 117.971 118.700 0.075 0.000 3.283 162 N HA 0.765 5.504 4.740 -0.003 0.000 0.338 162 N C -1.912 173.564 175.510 -0.057 0.000 1.517 162 N CA -0.642 52.363 53.050 -0.075 0.000 0.733 162 N CB 1.330 39.581 38.487 -0.394 0.000 1.797 162 N HN 0.350 nan 8.380 nan 0.000 0.637 163 V N 0.945 120.805 119.914 -0.091 0.000 2.604 163 V HA 0.211 4.329 4.120 -0.003 0.000 0.305 163 V C -0.818 175.239 176.094 -0.061 0.000 1.043 163 V CA -0.542 61.729 62.300 -0.049 0.000 0.888 163 V CB 1.492 33.296 31.823 -0.031 0.000 0.995 163 V HN 0.942 nan 8.190 nan 0.000 0.429 164 D N 2.941 123.324 120.400 -0.027 0.000 2.398 164 D HA 0.047 4.685 4.640 -0.003 0.000 0.264 164 D C 0.920 177.203 176.300 -0.028 0.000 1.263 164 D CA -0.104 53.881 54.000 -0.024 0.000 1.037 164 D CB 0.482 41.291 40.800 0.016 0.000 1.101 164 D HN 0.479 nan 8.370 nan 0.000 0.551 165 Q N -1.137 118.650 119.800 -0.022 0.000 2.224 165 Q HA -0.074 4.264 4.340 -0.003 0.000 0.203 165 Q C 1.207 177.197 176.000 -0.016 0.000 0.970 165 Q CA 1.028 56.816 55.803 -0.025 0.000 0.865 165 Q CB 0.019 28.744 28.738 -0.022 0.000 0.922 165 Q HN 0.486 nan 8.270 nan 0.000 0.445 166 S N -1.095 114.601 115.700 -0.007 0.000 2.631 166 S HA 0.207 4.676 4.470 -0.003 0.000 0.217 166 S C 0.909 175.507 174.600 -0.004 0.000 0.958 166 S CA 0.443 58.640 58.200 -0.004 0.000 0.920 166 S CB 0.786 63.988 63.200 0.003 0.000 0.776 166 S HN 0.612 nan 8.310 nan 0.000 0.517 167 G N 1.819 110.614 108.800 -0.008 0.000 2.141 167 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.242 167 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.242 167 G C -0.290 174.609 174.900 -0.002 0.000 0.982 167 G CA -0.416 44.680 45.100 -0.007 0.000 0.662 167 G HN 0.550 nan 8.290 nan 0.000 0.527 168 N N 0.317 119.019 118.700 0.004 0.000 2.498 168 N HA 0.501 5.239 4.740 -0.003 0.000 0.287 168 N C 0.090 175.608 175.510 0.014 0.000 1.097 168 N CA 0.216 53.273 53.050 0.011 0.000 0.973 168 N CB 1.203 39.702 38.487 0.020 0.000 1.153 168 N HN 0.158 nan 8.380 nan 0.000 0.472 169 S N 1.632 117.341 115.700 0.014 0.000 2.474 169 S HA 0.102 4.571 4.470 -0.003 0.000 0.276 169 S C -0.653 173.966 174.600 0.031 0.000 1.227 169 S CA -0.652 57.557 58.200 0.014 0.000 1.050 169 S CB 0.015 63.218 63.200 0.005 0.000 0.939 169 S HN 0.516 nan 8.310 nan 0.000 0.490 170 Q N 3.869 123.698 119.800 0.049 0.000 2.433 170 Q HA 0.534 4.872 4.340 -0.003 0.000 0.279 170 Q C -0.923 175.135 176.000 0.097 0.000 1.105 170 Q CA -1.292 54.562 55.803 0.086 0.000 0.815 170 Q CB 0.904 29.722 28.738 0.133 0.000 1.403 170 Q HN 0.510 nan 8.270 nan 0.000 0.435 171 L N 2.644 123.912 121.223 0.075 0.000 2.562 171 L HA 0.000 4.339 4.340 -0.003 0.000 0.271 171 L C -0.627 176.380 176.870 0.230 0.000 1.167 171 L CA 0.753 55.610 54.840 0.027 0.000 0.917 171 L CB -0.355 41.569 42.059 -0.226 0.000 1.187 171 L HN 0.861 nan 8.230 nan 0.000 0.482 172 Y N 4.880 125.234 120.300 0.090 0.000 2.569 172 Y HA 0.367 4.916 4.550 -0.003 0.000 0.278 172 Y C 0.304 176.347 175.900 0.238 0.000 1.130 172 Y CA 0.334 58.542 58.100 0.180 0.000 1.280 172 Y CB 0.446 38.997 38.460 0.151 0.000 1.379 172 Y HN 0.709 nan 8.280 nan 0.000 0.508 173 Q N 0.114 119.933 119.800 0.032 0.000 2.377 173 Q HA 0.595 4.933 4.340 -0.003 0.000 0.279 173 Q C -1.872 174.159 176.000 0.051 0.000 1.049 173 Q CA -0.939 54.846 55.803 -0.030 0.000 0.825 173 Q CB 3.383 32.028 28.738 -0.155 0.000 1.401 173 Q HN -0.091 nan 8.270 nan 0.000 0.404 174 V N 1.848 121.751 119.914 -0.019 0.000 2.604 174 V HA 0.468 4.587 4.120 -0.003 0.000 0.305 174 V C -1.502 174.599 176.094 0.012 0.000 1.043 174 V CA -0.697 61.585 62.300 -0.030 0.000 0.888 174 V CB 1.264 32.961 31.823 -0.210 0.000 0.995 174 V HN 0.612 nan 8.190 nan 0.000 0.429 175 Y N 4.464 124.716 120.300 -0.079 0.000 2.335 175 Y HA 0.676 5.224 4.550 -0.003 0.000 0.338 175 Y C 0.057 176.034 175.900 0.128 0.000 0.977 175 Y CA -1.008 57.077 58.100 -0.025 0.000 1.114 175 Y CB 1.666 40.152 38.460 0.043 0.000 1.182 175 Y HN 0.438 nan 8.280 nan 0.000 0.463 176 I N 2.545 123.272 120.570 0.262 0.000 2.603 176 I HA 0.459 4.628 4.170 -0.003 0.000 0.300 176 I C -0.747 175.579 176.117 0.348 0.000 1.017 176 I CA -0.519 60.956 61.300 0.291 0.000 1.098 176 I CB 1.574 39.699 38.000 0.210 0.000 1.279 176 I HN 0.528 nan 8.210 nan 0.000 0.437 177 c N 4.661 123.427 118.600 0.277 0.000 2.365 177 c HA 0.724 5.292 4.570 -0.003 0.000 0.349 177 c C -0.008 174.143 174.090 0.102 0.000 1.191 177 c CA -0.546 55.934 56.329 0.251 0.000 2.114 177 c CB 1.237 43.809 42.510 0.103 0.000 2.367 177 c HN 0.409 nan 8.230 nan 0.000 0.530 178 V N 1.901 121.932 119.914 0.196 0.000 2.735 178 V HA 0.351 4.470 4.120 -0.003 0.000 0.310 178 V C -0.218 176.036 176.094 0.266 0.000 1.061 178 V CA -0.600 61.780 62.300 0.134 0.000 0.913 178 V CB 2.075 33.951 31.823 0.089 0.000 1.005 178 V HN 1.028 nan 8.190 nan 0.000 0.428 179 D N 2.503 122.988 120.400 0.141 0.000 2.363 179 D HA 0.242 4.881 4.640 -0.003 0.000 0.240 179 D C 1.506 177.994 176.300 0.313 0.000 1.236 179 D CA 0.378 54.477 54.000 0.164 0.000 0.927 179 D CB 1.059 41.890 40.800 0.052 0.000 1.150 179 D HN 0.621 nan 8.370 nan 0.000 0.458 180 G N -0.197 108.716 108.800 0.189 0.000 2.485 180 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.221 180 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.221 180 G C 1.450 176.413 174.900 0.105 0.000 1.115 180 G CA 0.693 45.813 45.100 0.033 0.000 0.751 180 G HN 0.462 nan 8.290 nan 0.000 0.567 181 S N -0.191 115.589 115.700 0.133 0.000 2.453 181 S HA 0.231 4.699 4.470 -0.003 0.000 0.231 181 S C 2.004 176.723 174.600 0.199 0.000 1.005 181 S CA 1.034 59.316 58.200 0.137 0.000 0.949 181 S CB -0.175 63.062 63.200 0.062 0.000 0.774 181 S HN 1.286 nan 8.310 nan 0.000 0.510 182 G N 0.886 109.835 108.800 0.249 0.000 2.143 182 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.248 182 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.248 182 G C 0.774 175.641 174.900 -0.055 0.000 0.991 182 G CA 0.671 45.780 45.100 0.015 0.000 0.689 182 G HN 0.575 nan 8.290 nan 0.000 0.522 183 S N -0.897 114.797 115.700 -0.010 0.000 2.468 183 S HA 0.459 4.928 4.470 -0.003 0.000 0.226 183 S C 0.970 175.536 174.600 -0.057 0.000 1.051 183 S CA 0.956 59.135 58.200 -0.035 0.000 0.943 183 S CB 0.491 63.684 63.200 -0.011 0.000 0.810 183 S HN 1.788 nan 8.310 nan 0.000 0.509 184 S N 0.786 116.453 115.700 -0.055 0.000 2.541 184 S HA 0.612 5.080 4.470 -0.003 0.000 0.271 184 S C -0.739 173.772 174.600 -0.149 0.000 1.133 184 S CA -1.059 57.090 58.200 -0.086 0.000 0.876 184 S CB 0.865 64.033 63.200 -0.055 0.000 1.105 184 S HN 0.226 nan 8.310 nan 0.000 0.470 185 L N 2.821 123.906 121.223 -0.231 0.000 2.559 185 L HA 0.293 4.632 4.340 -0.003 0.000 0.282 185 L C 0.143 176.550 176.870 -0.771 0.000 1.232 185 L CA 0.066 54.634 54.840 -0.453 0.000 0.885 185 L CB -0.397 41.370 42.059 -0.486 0.000 1.131 185 L HN 0.754 nan 8.230 nan 0.000 0.498 186 I N -1.425 118.755 120.570 -0.651 0.000 2.934 186 I HA 0.481 4.649 4.170 -0.003 0.000 0.306 186 I C -0.353 175.564 176.117 -0.334 0.000 1.110 186 I CA -1.159 59.831 61.300 -0.517 0.000 1.019 186 I CB 1.893 39.761 38.000 -0.220 0.000 1.227 186 I HN 0.362 nan 8.210 nan 0.000 0.434 187 E N 2.005 122.196 120.200 -0.014 0.000 2.414 187 E HA 0.084 4.432 4.350 -0.003 0.000 0.263 187 E C -0.590 175.895 176.600 -0.192 0.000 1.000 187 E CA -0.051 56.369 56.400 0.034 0.000 0.914 187 E CB 0.813 30.549 29.700 0.060 0.000 0.948 187 E HN 0.581 nan 8.360 nan 0.000 0.444 188 c N 4.815 123.269 118.600 -0.244 0.000 2.657 188 c HA 0.028 4.597 4.570 -0.003 0.000 0.420 188 c C -0.606 173.106 174.090 -0.630 0.000 1.323 188 c CA -0.970 55.053 56.329 -0.510 0.000 1.894 188 c CB -0.459 41.822 42.510 -0.381 0.000 2.681 188 c HN 0.648 nan 8.230 nan 0.000 0.613 189 P HA 0.147 nan 4.420 nan 0.000 0.222 189 P C 0.165 177.230 177.300 -0.392 0.000 1.153 189 P CA 0.997 63.790 63.100 -0.511 0.000 0.798 189 P CB 0.270 31.681 31.700 -0.482 0.000 0.796 190 I N -3.366 116.960 120.570 -0.406 0.000 2.908 190 I HA 0.368 4.537 4.170 -0.003 0.000 0.300 190 I C -1.594 174.456 176.117 -0.111 0.000 1.385 190 I CA -1.197 59.968 61.300 -0.224 0.000 1.004 190 I CB 1.635 39.630 38.000 -0.009 0.000 1.309 190 I HN -0.404 nan 8.210 nan 0.000 0.449 191 F N 4.834 124.727 119.950 -0.095 0.000 2.507 191 F HA 0.716 5.241 4.527 -0.003 0.000 0.327 191 F C -1.989 173.506 175.800 -0.509 0.000 1.068 191 F CA -2.253 55.528 58.000 -0.365 0.000 0.965 191 F CB 0.621 39.242 39.000 -0.631 0.000 1.192 191 F HN 0.235 nan 8.300 nan 0.000 0.476 192 P HA 0.302 nan 4.420 nan 0.000 0.275 192 P C -0.093 176.900 177.300 -0.511 0.000 1.266 192 P CA -0.426 62.390 63.100 -0.473 0.000 0.793 192 P CB 0.413 31.811 31.700 -0.502 0.000 1.074 193 G N -1.616 107.092 108.800 -0.152 0.000 2.616 193 G HA2 0.541 4.499 3.960 -0.003 0.000 0.268 193 G HA3 0.541 4.499 3.960 -0.003 0.000 0.268 193 G C -0.081 174.929 174.900 0.184 0.000 1.213 193 G CA -0.050 45.046 45.100 -0.007 0.000 0.926 193 G HN 0.826 nan 8.290 nan 0.000 0.523 194 G N -1.092 107.864 108.800 0.261 0.000 2.351 194 G HA2 0.359 4.317 3.960 -0.003 0.000 0.353 194 G HA3 0.359 4.317 3.960 -0.003 0.000 0.353 194 G C -1.317 173.730 174.900 0.245 0.000 1.358 194 G CA -0.428 44.838 45.100 0.276 0.000 0.995 194 G HN 0.694 nan 8.290 nan 0.000 0.611 195 K N -0.946 119.531 120.400 0.127 0.000 2.422 195 K HA 0.671 4.989 4.320 -0.003 0.000 0.251 195 K C -0.176 176.416 176.600 -0.013 0.000 0.933 195 K CA -0.605 55.716 56.287 0.056 0.000 0.798 195 K CB 1.862 34.395 32.500 0.055 0.000 1.238 195 K HN 0.586 nan 8.250 nan 0.000 0.428 196 c N 1.644 120.204 118.600 -0.067 0.000 2.878 196 c HA 0.402 4.970 4.570 -0.003 0.000 0.490 196 c C 0.729 174.787 174.090 -0.055 0.000 1.339 196 c CA 0.669 56.944 56.329 -0.089 0.000 2.353 196 c CB -0.108 42.287 42.510 -0.192 0.000 3.174 196 c HN 1.129 nan 8.230 nan 0.000 0.569 197 G N 0.428 109.199 108.800 -0.047 0.000 2.846 197 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.660 197 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.660 197 G C 0.561 175.439 174.900 -0.037 0.000 1.464 197 G CA 0.316 45.399 45.100 -0.029 0.000 0.891 197 G HN 0.429 nan 8.290 nan 0.000 0.552 198 T N -1.681 112.859 114.554 -0.024 0.000 3.014 198 T HA 0.362 4.711 4.350 -0.003 0.000 0.263 198 T C 1.209 175.897 174.700 -0.020 0.000 1.078 198 T CA 2.132 64.218 62.100 -0.023 0.000 1.135 198 T CB -0.204 68.656 68.868 -0.013 0.000 0.895 198 T HN 1.657 nan 8.240 nan 0.000 0.480 199 S N 0.670 116.362 115.700 -0.013 0.000 2.614 199 S HA 0.668 5.136 4.470 -0.003 0.000 0.288 199 S C -0.814 173.790 174.600 0.007 0.000 1.137 199 S CA -1.010 57.189 58.200 -0.001 0.000 0.992 199 S CB 0.638 63.834 63.200 -0.008 0.000 1.026 199 S HN 0.490 nan 8.310 nan 0.000 0.486 200 I N 0.826 121.413 120.570 0.030 0.000 2.730 200 I HA 0.655 4.823 4.170 -0.003 0.000 0.298 200 I C -0.254 175.925 176.117 0.102 0.000 1.089 200 I CA -1.041 60.283 61.300 0.041 0.000 1.041 200 I CB 1.847 39.853 38.000 0.011 0.000 1.235 200 I HN 0.413 nan 8.210 nan 0.000 0.423 201 E N 3.059 123.322 120.200 0.105 0.000 2.404 201 E HA 0.181 4.529 4.350 -0.003 0.000 0.261 201 E C -1.417 175.352 176.600 0.281 0.000 1.074 201 E CA -0.059 56.445 56.400 0.172 0.000 0.917 201 E CB 0.948 30.733 29.700 0.143 0.000 0.965 201 E HN 0.419 nan 8.360 nan 0.000 0.433 202 F N 4.477 124.522 119.950 0.157 0.000 2.430 202 F HA 0.339 4.865 4.527 -0.003 0.000 0.362 202 F C -2.483 173.383 175.800 0.110 0.000 1.103 202 F CA -3.289 54.741 58.000 0.050 0.000 1.045 202 F CB 0.902 39.892 39.000 -0.016 0.000 1.276 202 F HN 0.204 nan 8.300 nan 0.000 0.444 203 P HA 0.155 nan 4.420 nan 0.000 0.277 203 P C -0.289 177.247 177.300 0.393 0.000 1.240 203 P CA -0.090 63.219 63.100 0.348 0.000 0.798 203 P CB 1.086 33.020 31.700 0.390 0.000 0.979 204 T N -0.000 114.707 114.554 0.256 0.000 2.856 204 T HA 0.394 4.742 4.350 -0.003 0.000 0.306 204 T C -0.316 174.605 174.700 0.368 0.000 1.062 204 T CA 0.066 62.322 62.100 0.259 0.000 1.083 204 T CB 0.212 69.161 68.868 0.136 0.000 0.984 204 T HN 0.354 nan 8.240 nan 0.000 0.542 205 F N 0.000 120.037 119.950 0.145 0.000 2.286 205 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 205 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 205 F CB 0.000 38.843 39.000 -0.261 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574