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 2erj_1_B DATA FIRST_RESID 6 DATA SEQUENCE SQFTcFYNSR ANIScVWSQD GALQDTScQV HAWPDRRRWN QTcELLPVSQ DATA SEQUENCE ASWAcNLILG APDSQKLTTV DIVTLRVLcR EGVRWRVMAI QDFKPFENLR DATA SEQUENCE LMAPISLQVV HVETHRCNIS WEISQASHYF ERHLEFEART LSPGHTWEEA DATA SEQUENCE PLLTLKQKQE WICLETLTPD TQYEFQVRVK PLQGEFTTWS PWSQPLAFRT DATA SEQUENCE KTGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.677 174.600 0.128 0.000 1.055 6 S CA 0.000 58.248 58.200 0.079 0.000 1.107 6 S CB 0.000 63.247 63.200 0.078 0.000 0.593 7 Q N -0.047 119.859 119.800 0.177 0.000 2.320 7 Q HA 0.610 4.961 4.340 0.020 0.000 0.272 7 Q C -2.454 173.817 176.000 0.451 0.000 1.023 7 Q CA -0.591 55.353 55.803 0.234 0.000 0.855 7 Q CB 2.076 30.897 28.738 0.137 0.000 1.367 7 Q HN 0.719 nan 8.270 nan 0.000 0.406 8 F N 2.570 122.637 119.950 0.195 0.000 2.828 8 F HA 0.469 5.008 4.527 0.020 0.000 0.355 8 F C -1.494 174.329 175.800 0.038 0.000 1.200 8 F CA -0.255 57.864 58.000 0.198 0.000 1.062 8 F CB 1.504 40.589 39.000 0.142 0.000 1.351 8 F HN 0.303 nan 8.300 nan 0.000 0.504 9 T N 5.220 119.748 114.554 -0.044 0.000 2.797 9 T HA 0.628 4.990 4.350 0.020 0.000 0.279 9 T C -0.905 173.544 174.700 -0.419 0.000 0.991 9 T CA -0.369 61.556 62.100 -0.293 0.000 0.979 9 T CB 0.964 69.775 68.868 -0.095 0.000 0.943 9 T HN 0.602 nan 8.240 nan 0.000 0.444 10 c N 2.939 121.143 118.600 -0.660 0.000 2.712 10 c HA 0.828 5.410 4.570 0.020 0.000 0.308 10 c C -0.884 172.866 174.090 -0.566 0.000 1.201 10 c CA -1.006 54.974 56.329 -0.582 0.000 1.554 10 c CB 0.583 42.570 42.510 -0.872 0.000 2.117 10 c HN 0.864 nan 8.230 nan 0.000 0.480 11 F N 0.793 120.758 119.950 0.025 0.000 2.593 11 F HA 0.596 5.135 4.527 0.020 0.000 0.320 11 F C -0.521 175.464 175.800 0.308 0.000 1.060 11 F CA -0.720 57.413 58.000 0.221 0.000 0.940 11 F CB 1.282 40.352 39.000 0.118 0.000 1.268 11 F HN 0.571 nan 8.300 nan 0.000 0.475 12 Y N 2.632 123.195 120.300 0.438 0.000 2.361 12 Y HA 0.284 4.846 4.550 0.020 0.000 0.337 12 Y C 0.395 176.368 175.900 0.122 0.000 0.965 12 Y CA -1.898 56.355 58.100 0.255 0.000 1.091 12 Y CB 1.180 39.786 38.460 0.243 0.000 1.182 12 Y HN 0.598 nan 8.280 nan 0.000 0.450 13 N N 2.318 120.832 118.700 -0.310 0.000 2.449 13 N HA -0.046 4.706 4.740 0.020 0.000 0.191 13 N C 0.531 175.707 175.510 -0.557 0.000 1.161 13 N CA 0.922 53.780 53.050 -0.320 0.000 0.863 13 N CB -0.249 38.158 38.487 -0.133 0.000 0.980 13 N HN 0.867 nan 8.380 nan 0.000 0.458 14 S N -2.567 112.300 115.700 -1.389 0.000 2.931 14 S HA -0.249 4.233 4.470 0.020 0.000 0.271 14 S C 0.595 174.840 174.600 -0.590 0.000 1.309 14 S CA 1.254 58.795 58.200 -1.097 0.000 1.181 14 S CB -1.375 61.694 63.200 -0.218 0.000 1.435 14 S HN 0.567 nan 8.310 nan 0.000 0.670 15 R N 0.659 120.859 120.500 -0.499 0.000 2.875 15 R HA 0.839 5.191 4.340 0.020 0.000 0.110 15 R C 1.280 177.716 176.300 0.226 0.000 1.387 15 R CA 0.805 56.906 56.100 0.001 0.000 1.147 15 R CB -0.478 29.816 30.300 -0.009 0.000 1.019 15 R HN 0.771 nan 8.270 nan 0.000 0.411 16 A N 0.257 123.169 122.820 0.154 0.000 2.610 16 A HA 0.425 4.757 4.320 0.020 0.000 0.291 16 A C -0.593 177.083 177.584 0.153 0.000 1.116 16 A CA -0.140 51.997 52.037 0.168 0.000 0.963 16 A CB -0.126 18.906 19.000 0.054 0.000 1.220 16 A HN 0.234 nan 8.150 nan 0.000 0.530 17 N N 0.647 119.473 118.700 0.210 0.000 2.519 17 N HA 0.494 5.246 4.740 0.020 0.000 0.286 17 N C -1.590 174.071 175.510 0.252 0.000 1.079 17 N CA -0.173 52.972 53.050 0.159 0.000 0.878 17 N CB 0.836 39.370 38.487 0.079 0.000 1.375 17 N HN 0.204 nan 8.380 nan 0.000 0.514 18 I N 1.258 121.959 120.570 0.218 0.000 2.378 18 I HA 0.330 4.512 4.170 0.020 0.000 0.291 18 I C 0.094 176.266 176.117 0.092 0.000 0.992 18 I CA -0.717 60.698 61.300 0.191 0.000 1.154 18 I CB 1.770 39.828 38.000 0.096 0.000 1.315 18 I HN 0.347 nan 8.210 nan 0.000 0.448 19 S N 5.180 120.943 115.700 0.105 0.000 2.472 19 S HA 0.634 5.115 4.470 0.020 0.000 0.303 19 S C -0.837 173.809 174.600 0.076 0.000 1.099 19 S CA -0.351 57.908 58.200 0.099 0.000 1.077 19 S CB 0.986 64.263 63.200 0.128 0.000 1.031 19 S HN 0.692 nan 8.310 nan 0.000 0.487 20 c N 3.321 121.982 118.600 0.102 0.000 2.561 20 c HA 0.834 5.416 4.570 0.020 0.000 0.319 20 c C -0.681 173.553 174.090 0.240 0.000 1.198 20 c CA -0.588 55.824 56.329 0.138 0.000 1.665 20 c CB 1.230 43.873 42.510 0.221 0.000 2.258 20 c HN 0.683 nan 8.230 nan 0.000 0.493 21 V N 1.958 122.048 119.914 0.293 0.000 2.569 21 V HA 0.502 4.634 4.120 0.020 0.000 0.301 21 V C -1.230 175.175 176.094 0.517 0.000 1.044 21 V CA -0.333 62.172 62.300 0.341 0.000 0.874 21 V CB 1.587 33.554 31.823 0.240 0.000 1.002 21 V HN 0.897 nan 8.190 nan 0.000 0.424 22 W N 4.946 126.428 121.300 0.302 0.000 2.739 22 W HA 0.755 5.426 4.660 0.019 0.000 0.331 22 W C -0.144 176.550 176.519 0.292 0.000 1.049 22 W CA -0.750 56.751 57.345 0.259 0.000 1.234 22 W CB 2.137 31.636 29.460 0.065 0.000 1.404 22 W HN 0.575 nan 8.180 nan 0.000 0.477 23 S N 4.878 120.456 115.700 -0.202 0.000 2.561 23 S HA 0.581 5.063 4.470 0.020 0.000 0.303 23 S C -1.030 173.256 174.600 -0.523 0.000 1.110 23 S CA -0.858 57.198 58.200 -0.239 0.000 1.034 23 S CB 2.037 65.221 63.200 -0.026 0.000 1.010 23 S HN 0.641 nan 8.310 nan 0.000 0.482 24 Q N 0.615 120.115 119.800 -0.500 0.000 2.387 24 Q HA 0.373 4.724 4.340 0.020 0.000 0.273 24 Q C -0.976 174.921 176.000 -0.172 0.000 1.089 24 Q CA -0.684 54.826 55.803 -0.489 0.000 0.824 24 Q CB 1.534 29.766 28.738 -0.843 0.000 1.367 24 Q HN 0.688 nan 8.270 nan 0.000 0.443 25 D N 1.164 121.496 120.400 -0.114 0.000 2.325 25 D HA 0.229 4.881 4.640 0.020 0.000 0.234 25 D C -0.259 176.026 176.300 -0.025 0.000 1.122 25 D CA 0.689 54.661 54.000 -0.046 0.000 0.850 25 D CB 0.330 41.113 40.800 -0.028 0.000 0.921 25 D HN 0.673 nan 8.370 nan 0.000 0.513 26 G N 0.053 108.837 108.800 -0.026 0.000 2.237 26 G HA2 0.260 4.232 3.960 0.020 0.000 0.234 26 G HA3 0.260 4.232 3.960 0.020 0.000 0.234 26 G C 0.048 174.949 174.900 0.002 0.000 1.842 26 G CA -0.443 44.663 45.100 0.009 0.000 1.208 26 G HN 0.338 nan 8.290 nan 0.000 0.644 27 A N 0.555 123.377 122.820 0.003 0.000 2.310 27 A HA 0.863 5.195 4.320 0.020 0.000 0.260 27 A C 0.494 178.101 177.584 0.038 0.000 1.112 27 A CA 0.118 52.149 52.037 -0.011 0.000 0.804 27 A CB 0.903 19.853 19.000 -0.083 0.000 1.081 27 A HN 1.682 nan 8.150 nan 0.000 0.499 28 L N -0.916 120.325 121.223 0.029 0.000 2.347 28 L HA 0.351 4.702 4.340 0.020 0.000 0.268 28 L C 0.323 177.225 176.870 0.054 0.000 1.019 28 L CA -0.321 54.542 54.840 0.038 0.000 0.806 28 L CB 1.108 43.181 42.059 0.023 0.000 1.339 28 L HN 0.770 nan 8.230 nan 0.000 0.463 29 Q N 1.315 121.144 119.800 0.049 0.000 2.311 29 Q HA 0.110 4.462 4.340 0.020 0.000 0.272 29 Q C -0.658 175.373 176.000 0.052 0.000 1.012 29 Q CA 0.617 56.453 55.803 0.055 0.000 0.891 29 Q CB 0.111 28.873 28.738 0.042 0.000 1.201 29 Q HN 0.583 nan 8.270 nan 0.000 0.391 30 D N 1.462 121.902 120.400 0.066 0.000 2.800 30 D HA -0.146 4.506 4.640 0.020 0.000 0.248 30 D C -1.018 175.317 176.300 0.058 0.000 1.091 30 D CA 0.904 54.941 54.000 0.062 0.000 0.746 30 D CB -0.984 39.842 40.800 0.044 0.000 1.062 30 D HN 0.507 nan 8.370 nan 0.000 0.431 31 T N 0.366 114.966 114.554 0.077 0.000 3.005 31 T HA 0.443 4.805 4.350 0.020 0.000 0.323 31 T C -0.194 174.532 174.700 0.043 0.000 1.131 31 T CA 0.172 62.298 62.100 0.043 0.000 0.977 31 T CB 0.329 69.206 68.868 0.016 0.000 1.055 31 T HN 0.235 nan 8.240 nan 0.000 0.562 32 S N 4.976 120.695 115.700 0.031 0.000 2.399 32 S HA 0.505 4.986 4.470 0.020 0.000 0.301 32 S C 0.032 174.631 174.600 -0.002 0.000 1.093 32 S CA -0.708 57.513 58.200 0.034 0.000 1.077 32 S CB -0.966 62.256 63.200 0.037 0.000 0.980 32 S HN 0.842 nan 8.310 nan 0.000 0.494 33 c N 3.706 122.297 118.600 -0.015 0.000 2.668 33 c HA 0.740 5.322 4.570 0.020 0.000 0.355 33 c C -0.140 173.919 174.090 -0.051 0.000 1.277 33 c CA -0.755 55.529 56.329 -0.074 0.000 1.787 33 c CB 1.696 44.115 42.510 -0.152 0.000 2.233 33 c HN 0.852 nan 8.230 nan 0.000 0.495 34 Q N -0.029 119.705 119.800 -0.111 0.000 2.435 34 Q HA 0.586 4.938 4.340 0.020 0.000 0.282 34 Q C -1.857 174.064 176.000 -0.132 0.000 1.020 34 Q CA -0.420 55.339 55.803 -0.074 0.000 0.820 34 Q CB 2.576 31.285 28.738 -0.047 0.000 1.436 34 Q HN 0.560 nan 8.270 nan 0.000 0.395 35 V N 1.281 121.158 119.914 -0.062 0.000 2.483 35 V HA 0.360 4.492 4.120 0.020 0.000 0.295 35 V C -0.891 175.230 176.094 0.045 0.000 1.035 35 V CA -0.563 61.711 62.300 -0.042 0.000 0.896 35 V CB 1.479 33.318 31.823 0.026 0.000 0.986 35 V HN 0.711 nan 8.190 nan 0.000 0.447 36 H N 3.019 122.072 119.070 -0.028 0.000 2.589 36 H HA 0.737 5.305 4.556 0.020 0.000 0.335 36 H C -0.219 175.158 175.328 0.082 0.000 1.019 36 H CA -0.211 55.842 56.048 0.008 0.000 1.213 36 H CB 1.367 31.111 29.762 -0.031 0.000 1.472 36 H HN 0.871 nan 8.280 nan 0.000 0.508 37 A N 4.628 127.406 122.820 -0.070 0.000 2.276 37 A HA 0.365 4.697 4.320 0.020 0.000 0.316 37 A C -1.617 176.010 177.584 0.072 0.000 1.229 37 A CA -0.619 51.465 52.037 0.078 0.000 0.851 37 A CB 0.214 19.285 19.000 0.119 0.000 1.165 37 A HN 0.738 nan 8.150 nan 0.000 0.513 38 W N 6.477 127.775 121.300 -0.003 0.000 2.563 38 W HA 0.529 5.201 4.660 0.020 0.000 0.301 38 W C -3.149 173.303 176.519 -0.112 0.000 1.006 38 W CA -3.079 54.248 57.345 -0.029 0.000 1.382 38 W CB 1.306 30.865 29.460 0.165 0.000 1.262 38 W HN 0.435 nan 8.180 nan 0.000 0.403 39 P HA 0.137 nan 4.420 nan 0.000 0.277 39 P C 0.589 177.741 177.300 -0.247 0.000 1.240 39 P CA 0.325 63.286 63.100 -0.231 0.000 0.798 39 P CB 1.291 32.667 31.700 -0.541 0.000 0.979 40 D N 1.431 121.685 120.400 -0.243 0.000 2.339 40 D HA -0.035 4.617 4.640 0.020 0.000 0.217 40 D C 0.530 176.733 176.300 -0.163 0.000 1.050 40 D CA 0.235 54.085 54.000 -0.249 0.000 0.856 40 D CB 0.136 40.793 40.800 -0.240 0.000 0.922 40 D HN 0.546 nan 8.370 nan 0.000 0.518 41 R N -0.563 119.844 120.500 -0.154 0.000 2.490 41 R HA 0.277 4.629 4.340 0.020 0.000 0.410 41 R C -0.485 175.739 176.300 -0.127 0.000 0.876 41 R CA -0.682 55.352 56.100 -0.110 0.000 1.061 41 R CB 0.109 30.362 30.300 -0.077 0.000 1.553 41 R HN -0.200 nan 8.270 nan 0.000 0.593 42 R N 0.662 121.012 120.500 -0.249 0.000 2.832 42 R HA 0.420 4.772 4.340 0.020 0.000 0.271 42 R C 0.397 176.485 176.300 -0.353 0.000 0.996 42 R CA -1.006 54.880 56.100 -0.357 0.000 0.977 42 R CB 1.238 31.074 30.300 -0.773 0.000 1.168 42 R HN 0.104 nan 8.270 nan 0.000 0.482 43 R N 0.584 120.970 120.500 -0.190 0.000 2.323 43 R HA 0.078 4.430 4.340 0.020 0.000 0.198 43 R C -0.116 176.195 176.300 0.017 0.000 0.988 43 R CA 0.747 56.829 56.100 -0.030 0.000 1.041 43 R CB 0.358 30.712 30.300 0.091 0.000 0.926 43 R HN 0.486 nan 8.270 nan 0.000 0.476 44 W N -0.687 120.640 121.300 0.044 0.000 2.799 44 W HA 0.536 5.208 4.660 0.019 0.000 0.349 44 W C -0.981 175.541 176.519 0.005 0.000 1.100 44 W CA -1.079 56.273 57.345 0.011 0.000 1.174 44 W CB 0.319 29.783 29.460 0.007 0.000 1.427 44 W HN -0.303 nan 8.180 nan 0.000 0.547 45 N N 1.266 120.137 118.700 0.285 0.000 2.319 45 N HA 0.311 5.063 4.740 0.020 0.000 0.305 45 N C -1.374 174.258 175.510 0.203 0.000 1.103 45 N CA -0.677 52.448 53.050 0.125 0.000 0.815 45 N CB 2.323 40.721 38.487 -0.148 0.000 1.288 45 N HN 0.374 nan 8.380 nan 0.000 0.493 46 Q N 0.074 119.936 119.800 0.103 0.000 2.375 46 Q HA 0.612 4.964 4.340 0.020 0.000 0.271 46 Q C -1.009 174.914 176.000 -0.129 0.000 1.074 46 Q CA -0.651 55.159 55.803 0.013 0.000 0.808 46 Q CB 1.435 30.219 28.738 0.077 0.000 1.327 46 Q HN 0.747 nan 8.270 nan 0.000 0.441 47 T N -0.924 113.574 114.554 -0.093 0.000 2.926 47 T HA 0.904 5.266 4.350 0.020 0.000 0.289 47 T C -0.339 174.351 174.700 -0.017 0.000 1.054 47 T CA -0.426 61.636 62.100 -0.062 0.000 1.015 47 T CB 0.870 69.711 68.868 -0.045 0.000 1.167 47 T HN 1.044 nan 8.240 nan 0.000 0.526 48 c N -0.277 118.324 118.600 0.003 0.000 3.171 48 c HA 0.675 5.257 4.570 0.020 0.000 0.336 48 c C -0.783 173.326 174.090 0.032 0.000 1.198 48 c CA -0.964 55.377 56.329 0.021 0.000 1.319 48 c CB 0.493 43.024 42.510 0.035 0.000 1.682 48 c HN 1.061 nan 8.230 nan 0.000 0.497 49 E N 1.724 121.950 120.200 0.043 0.000 2.217 49 E HA 0.336 4.698 4.350 0.020 0.000 0.279 49 E C -0.331 176.332 176.600 0.106 0.000 1.068 49 E CA -0.051 56.386 56.400 0.062 0.000 0.882 49 E CB 0.804 30.540 29.700 0.061 0.000 1.039 49 E HN 0.554 nan 8.360 nan 0.000 0.418 50 L N 4.539 125.842 121.223 0.133 0.000 2.490 50 L HA 0.092 4.444 4.340 0.020 0.000 0.274 50 L C -0.272 176.800 176.870 0.336 0.000 1.201 50 L CA 0.321 55.309 54.840 0.247 0.000 0.869 50 L CB 0.164 42.387 42.059 0.273 0.000 1.123 50 L HN 0.373 nan 8.230 nan 0.000 0.484 51 L N 5.593 127.009 121.223 0.322 0.000 2.410 51 L HA 0.491 4.843 4.340 0.020 0.000 0.270 51 L C -2.236 174.676 176.870 0.070 0.000 0.983 51 L CA -2.008 52.961 54.840 0.216 0.000 0.822 51 L CB 2.025 44.154 42.059 0.116 0.000 1.285 51 L HN 0.383 nan 8.230 nan 0.000 0.409 52 P HA 0.057 nan 4.420 nan 0.000 0.268 52 P C -0.071 177.043 177.300 -0.309 0.000 1.205 52 P CA -0.066 62.686 63.100 -0.581 0.000 0.771 52 P CB 1.970 33.346 31.700 -0.541 0.000 0.858 53 V N 0.936 120.648 119.914 -0.336 0.000 3.177 53 V HA 0.075 4.206 4.120 0.020 0.000 0.219 53 V C 1.211 177.195 176.094 -0.183 0.000 1.344 53 V CA 0.829 63.025 62.300 -0.175 0.000 1.324 53 V CB 0.277 32.051 31.823 -0.082 0.000 1.165 53 V HN 0.609 nan 8.190 nan 0.000 0.510 54 S N -0.934 114.628 115.700 -0.230 0.000 2.722 54 S HA 0.250 4.732 4.470 0.020 0.000 0.292 54 S C 0.902 175.335 174.600 -0.280 0.000 1.135 54 S CA -0.267 57.817 58.200 -0.192 0.000 1.003 54 S CB 1.666 64.791 63.200 -0.126 0.000 1.067 54 S HN 0.352 nan 8.310 nan 0.000 0.546 55 Q N 0.477 120.165 119.800 -0.188 0.000 2.197 55 Q HA -0.180 4.172 4.340 0.020 0.000 0.211 55 Q C 0.791 176.648 176.000 -0.240 0.000 0.993 55 Q CA 1.758 57.455 55.803 -0.176 0.000 0.883 55 Q CB -0.199 28.484 28.738 -0.093 0.000 0.916 55 Q HN 0.700 nan 8.270 nan 0.000 0.418 56 A N -0.333 122.349 122.820 -0.230 0.000 2.676 56 A HA 0.353 4.685 4.320 0.020 0.000 0.258 56 A C -0.663 176.858 177.584 -0.104 0.000 0.898 56 A CA -0.353 51.600 52.037 -0.139 0.000 1.087 56 A CB 0.939 19.945 19.000 0.011 0.000 1.214 56 A HN 0.006 nan 8.150 nan 0.000 0.474 57 S N 0.167 115.665 115.700 -0.336 0.000 2.532 57 S HA 0.650 5.132 4.470 0.020 0.000 0.299 57 S C -1.071 173.394 174.600 -0.225 0.000 1.105 57 S CA -0.458 57.686 58.200 -0.093 0.000 1.018 57 S CB 1.049 64.226 63.200 -0.039 0.000 1.021 57 S HN 0.500 nan 8.310 nan 0.000 0.483 58 W N 1.552 122.886 121.300 0.057 0.000 2.666 58 W HA 0.726 5.397 4.660 0.020 0.000 0.334 58 W C -0.132 176.489 176.519 0.170 0.000 1.051 58 W CA -0.931 56.491 57.345 0.128 0.000 1.224 58 W CB 2.074 31.662 29.460 0.213 0.000 1.405 58 W HN 0.717 nan 8.180 nan 0.000 0.513 59 A N 1.826 124.833 122.820 0.311 0.000 2.515 59 A HA 0.842 5.174 4.320 0.020 0.000 0.296 59 A C -1.608 176.095 177.584 0.199 0.000 1.094 59 A CA -0.416 51.761 52.037 0.234 0.000 0.718 59 A CB 1.932 21.023 19.000 0.151 0.000 1.307 59 A HN 0.647 nan 8.150 nan 0.000 0.408 60 c N 0.906 119.608 118.600 0.169 0.000 3.090 60 c HA 0.647 5.229 4.570 0.020 0.000 0.347 60 c C -1.682 172.471 174.090 0.104 0.000 1.147 60 c CA -0.837 55.572 56.329 0.134 0.000 1.305 60 c CB 1.691 44.286 42.510 0.141 0.000 1.692 60 c HN 0.891 nan 8.230 nan 0.000 0.506 61 N N 3.448 122.195 118.700 0.080 0.000 2.372 61 N HA 0.581 5.333 4.740 0.020 0.000 0.285 61 N C -1.281 174.259 175.510 0.050 0.000 1.008 61 N CA -0.237 52.852 53.050 0.066 0.000 0.880 61 N CB 1.763 40.285 38.487 0.059 0.000 1.239 61 N HN 0.570 nan 8.380 nan 0.000 0.484 62 L N 3.122 124.374 121.223 0.048 0.000 2.257 62 L HA 0.445 4.797 4.340 0.020 0.000 0.290 62 L C -0.347 176.542 176.870 0.031 0.000 1.044 62 L CA -0.546 54.315 54.840 0.035 0.000 0.810 62 L CB 0.728 42.811 42.059 0.040 0.000 1.193 62 L HN 0.274 nan 8.230 nan 0.000 0.425 63 I N 5.415 125.984 120.570 -0.002 0.000 2.362 63 I HA 0.206 4.388 4.170 0.020 0.000 0.289 63 I C 0.622 176.687 176.117 -0.087 0.000 0.994 63 I CA -0.188 61.101 61.300 -0.019 0.000 1.158 63 I CB 1.679 39.671 38.000 -0.014 0.000 1.315 63 I HN 0.635 nan 8.210 nan 0.000 0.451 64 L N 4.952 126.109 121.223 -0.111 0.000 2.693 64 L HA 0.507 4.859 4.340 0.020 0.000 0.235 64 L C 0.943 177.661 176.870 -0.254 0.000 1.127 64 L CA -0.015 54.661 54.840 -0.273 0.000 0.914 64 L CB 0.317 42.203 42.059 -0.289 0.000 1.193 64 L HN 0.813 nan 8.230 nan 0.000 0.502 65 G N -0.129 108.593 108.800 -0.131 0.000 2.367 65 G HA2 0.372 4.344 3.960 0.020 0.000 0.272 65 G HA3 0.372 4.344 3.960 0.020 0.000 0.272 65 G C -1.306 173.567 174.900 -0.046 0.000 1.271 65 G CA -0.319 44.721 45.100 -0.100 0.000 0.893 65 G HN 0.018 nan 8.290 nan 0.000 0.485 66 A N 0.551 123.352 122.820 -0.032 0.000 2.561 66 A HA 0.518 4.850 4.320 0.020 0.000 0.234 66 A C -0.551 177.033 177.584 0.000 0.000 1.055 66 A CA 0.684 52.713 52.037 -0.013 0.000 0.756 66 A CB -0.219 18.776 19.000 -0.009 0.000 0.986 66 A HN 0.381 nan 8.150 nan 0.000 0.505 67 P HA -0.159 nan 4.420 nan 0.000 0.218 67 P C 0.540 177.852 177.300 0.021 0.000 1.150 67 P CA 1.676 64.785 63.100 0.015 0.000 0.841 67 P CB 0.224 31.934 31.700 0.016 0.000 0.784 68 D N -1.817 118.594 120.400 0.019 0.000 2.402 68 D HA 0.067 4.719 4.640 0.020 0.000 0.216 68 D C 0.038 176.353 176.300 0.026 0.000 1.128 68 D CA 0.209 54.223 54.000 0.023 0.000 0.833 68 D CB 0.258 41.069 40.800 0.017 0.000 0.971 68 D HN 0.195 nan 8.370 nan 0.000 0.503 69 S N 0.340 116.057 115.700 0.029 0.000 2.545 69 S HA 0.253 4.735 4.470 0.020 0.000 0.275 69 S C 0.184 174.837 174.600 0.088 0.000 1.299 69 S CA -0.687 57.537 58.200 0.039 0.000 1.048 69 S CB 2.274 65.486 63.200 0.019 0.000 0.938 69 S HN -0.105 nan 8.310 nan 0.000 0.496 70 Q N 1.500 121.372 119.800 0.120 0.000 2.369 70 Q HA 0.297 4.649 4.340 0.020 0.000 0.247 70 Q C 0.292 176.431 176.000 0.232 0.000 1.083 70 Q CA 0.138 56.072 55.803 0.218 0.000 0.905 70 Q CB 0.552 29.447 28.738 0.262 0.000 1.305 70 Q HN 0.641 nan 8.270 nan 0.000 0.465 71 K N 3.040 123.593 120.400 0.256 0.000 2.353 71 K HA 0.284 4.616 4.320 0.020 0.000 0.195 71 K C -0.178 176.607 176.600 0.308 0.000 1.031 71 K CA 0.275 56.691 56.287 0.214 0.000 1.079 71 K CB 0.621 33.166 32.500 0.075 0.000 0.857 71 K HN 0.518 nan 8.250 nan 0.000 0.535 72 L N -0.435 120.999 121.223 0.351 0.000 2.341 72 L HA 0.432 4.784 4.340 0.020 0.000 0.254 72 L C -0.378 176.739 176.870 0.410 0.000 1.040 72 L CA -0.771 54.250 54.840 0.302 0.000 0.837 72 L CB 2.407 44.509 42.059 0.072 0.000 1.425 72 L HN -0.213 nan 8.230 nan 0.000 0.414 73 T N -2.288 112.415 114.554 0.249 0.000 2.901 73 T HA 0.117 4.479 4.350 0.020 0.000 0.293 73 T C 0.560 175.186 174.700 -0.123 0.000 1.084 73 T CA -0.404 61.687 62.100 -0.015 0.000 1.008 73 T CB 1.910 70.702 68.868 -0.126 0.000 1.170 73 T HN 0.664 nan 8.240 nan 0.000 0.509 74 T N 0.914 115.083 114.554 -0.641 0.000 2.848 74 T HA -0.136 4.226 4.350 0.020 0.000 0.269 74 T C 1.632 176.216 174.700 -0.194 0.000 1.081 74 T CA 2.135 63.949 62.100 -0.476 0.000 1.125 74 T CB -0.468 68.028 68.868 -0.620 0.000 0.848 74 T HN 0.545 nan 8.240 nan 0.000 0.503 75 V N -2.144 117.668 119.914 -0.170 0.000 3.644 75 V HA 0.321 4.452 4.120 0.020 0.000 0.267 75 V C 0.530 176.578 176.094 -0.077 0.000 1.277 75 V CA -0.328 61.904 62.300 -0.113 0.000 1.096 75 V CB -0.127 31.628 31.823 -0.113 0.000 0.828 75 V HN 0.162 nan 8.190 nan 0.000 0.446 76 D N 1.912 122.280 120.400 -0.052 0.000 2.399 76 D HA 0.411 5.063 4.640 0.020 0.000 0.241 76 D C -0.287 175.976 176.300 -0.063 0.000 1.133 76 D CA 0.637 54.611 54.000 -0.043 0.000 0.890 76 D CB 1.751 42.552 40.800 0.001 0.000 1.201 76 D HN 0.378 nan 8.370 nan 0.000 0.432 77 I N 1.601 122.124 120.570 -0.077 0.000 2.478 77 I HA 0.193 4.375 4.170 0.020 0.000 0.287 77 I C -0.421 175.655 176.117 -0.067 0.000 1.042 77 I CA -0.944 60.310 61.300 -0.078 0.000 1.067 77 I CB 1.995 39.942 38.000 -0.088 0.000 1.233 77 I HN -0.101 nan 8.210 nan 0.000 0.431 78 V N 3.957 123.877 119.914 0.010 0.000 2.435 78 V HA 0.354 4.486 4.120 0.020 0.000 0.290 78 V C 0.301 176.439 176.094 0.074 0.000 1.030 78 V CA -0.503 61.826 62.300 0.048 0.000 0.881 78 V CB 1.692 33.610 31.823 0.158 0.000 0.983 78 V HN 0.712 nan 8.190 nan 0.000 0.445 79 T N 6.642 121.209 114.554 0.022 0.000 2.794 79 T HA 0.473 4.835 4.350 0.020 0.000 0.304 79 T C -0.082 174.711 174.700 0.156 0.000 0.973 79 T CA -0.114 62.013 62.100 0.045 0.000 0.972 79 T CB -0.146 68.675 68.868 -0.077 0.000 0.952 79 T HN 0.348 nan 8.240 nan 0.000 0.509 80 L N 3.843 125.155 121.223 0.148 0.000 2.305 80 L HA 0.610 4.962 4.340 0.020 0.000 0.281 80 L C 0.517 177.528 176.870 0.235 0.000 1.085 80 L CA -0.606 54.345 54.840 0.184 0.000 0.813 80 L CB 0.896 43.009 42.059 0.090 0.000 1.157 80 L HN 0.392 nan 8.230 nan 0.000 0.436 81 R N 1.666 122.274 120.500 0.181 0.000 2.628 81 R HA 0.580 4.932 4.340 0.020 0.000 0.288 81 R C -1.475 174.719 176.300 -0.177 0.000 0.980 81 R CA -0.506 55.614 56.100 0.033 0.000 0.891 81 R CB 2.204 32.543 30.300 0.066 0.000 1.188 81 R HN 0.346 nan 8.270 nan 0.000 0.450 82 V N 5.809 125.446 119.914 -0.461 0.000 2.394 82 V HA 0.498 4.630 4.120 0.020 0.000 0.282 82 V C -0.427 175.367 176.094 -0.501 0.000 1.031 82 V CA -0.609 61.254 62.300 -0.727 0.000 0.881 82 V CB 1.271 32.206 31.823 -1.480 0.000 0.982 82 V HN 0.581 nan 8.190 nan 0.000 0.451 83 L N 4.660 125.663 121.223 -0.366 0.000 2.408 83 L HA 0.716 5.068 4.340 0.020 0.000 0.268 83 L C -0.815 175.955 176.870 -0.166 0.000 0.986 83 L CA -0.109 54.619 54.840 -0.187 0.000 0.820 83 L CB 2.235 44.251 42.059 -0.072 0.000 1.303 83 L HN 0.642 nan 8.230 nan 0.000 0.411 84 c N 1.083 119.625 118.600 -0.096 0.000 2.712 84 c HA 0.472 5.054 4.570 0.020 0.000 0.308 84 c C 0.170 174.262 174.090 0.004 0.000 1.201 84 c CA -1.099 55.197 56.329 -0.056 0.000 1.554 84 c CB 2.147 44.619 42.510 -0.063 0.000 2.117 84 c HN 0.722 nan 8.230 nan 0.000 0.480 85 R N 1.808 122.319 120.500 0.017 0.000 2.458 85 R HA 0.129 4.481 4.340 0.020 0.000 0.303 85 R C -0.029 176.283 176.300 0.021 0.000 1.013 85 R CA 0.567 56.691 56.100 0.039 0.000 1.026 85 R CB 0.304 30.626 30.300 0.037 0.000 0.948 85 R HN 0.734 nan 8.270 nan 0.000 0.417 86 E N 2.759 122.970 120.200 0.017 0.000 2.149 86 E HA 0.191 4.553 4.350 0.020 0.000 0.255 86 E C 0.646 177.243 176.600 -0.005 0.000 0.888 86 E CA 0.056 56.453 56.400 -0.006 0.000 0.742 86 E CB 0.937 30.618 29.700 -0.031 0.000 1.164 86 E HN 0.828 nan 8.360 nan 0.000 0.422 87 G N 2.753 111.554 108.800 0.002 0.000 2.952 87 G HA2 -0.420 3.551 3.960 0.020 0.000 0.346 87 G HA3 -0.420 3.551 3.960 0.020 0.000 0.346 87 G C 0.870 175.782 174.900 0.021 0.000 1.191 87 G CA 0.866 45.969 45.100 0.005 0.000 0.961 87 G HN 0.522 nan 8.290 nan 0.000 0.588 88 V N 1.004 120.929 119.914 0.019 0.000 3.263 88 V HA 0.360 4.492 4.120 0.020 0.000 0.248 88 V C 1.405 177.557 176.094 0.096 0.000 1.145 88 V CA 1.496 63.825 62.300 0.049 0.000 1.107 88 V CB 0.250 32.093 31.823 0.034 0.000 0.797 88 V HN 0.559 nan 8.190 nan 0.000 0.467 89 R N 0.174 120.691 120.500 0.029 0.000 2.668 89 R HA 0.392 4.744 4.340 0.020 0.000 0.279 89 R C -1.205 175.114 176.300 0.031 0.000 0.976 89 R CA -0.918 55.157 56.100 -0.040 0.000 0.978 89 R CB 1.408 31.526 30.300 -0.303 0.000 1.133 89 R HN 0.472 nan 8.270 nan 0.000 0.484 90 W N 3.351 124.616 121.300 -0.058 0.000 2.388 90 W HA 0.364 5.036 4.660 0.020 0.000 0.308 90 W C -0.323 176.150 176.519 -0.076 0.000 1.263 90 W CA -0.981 56.320 57.345 -0.073 0.000 1.286 90 W CB 0.292 29.698 29.460 -0.089 0.000 1.294 90 W HN 0.230 nan 8.180 nan 0.000 0.493 91 R N 3.934 124.444 120.500 0.017 0.000 2.229 91 R HA 0.403 4.755 4.340 0.020 0.000 0.328 91 R C -1.058 175.222 176.300 -0.034 0.000 1.009 91 R CA -0.734 55.337 56.100 -0.047 0.000 0.864 91 R CB 1.169 31.437 30.300 -0.053 0.000 1.085 91 R HN 0.619 nan 8.270 nan 0.000 0.453 92 V N 7.316 127.207 119.914 -0.038 0.000 2.439 92 V HA -0.028 4.104 4.120 0.020 0.000 0.271 92 V C 1.250 177.281 176.094 -0.105 0.000 1.040 92 V CA -0.018 62.243 62.300 -0.065 0.000 1.002 92 V CB 1.191 32.998 31.823 -0.028 0.000 1.000 92 V HN 0.909 nan 8.190 nan 0.000 0.477 93 M N 4.000 123.478 119.600 -0.203 0.000 2.115 93 M HA 0.255 4.747 4.480 0.020 0.000 0.261 93 M C 0.766 176.966 176.300 -0.168 0.000 1.079 93 M CA 1.258 56.443 55.300 -0.191 0.000 1.143 93 M CB -0.636 31.744 32.600 -0.367 0.000 1.332 93 M HN 0.671 nan 8.290 nan 0.000 0.421 94 A N -0.214 122.412 122.820 -0.323 0.000 2.539 94 A HA 0.789 5.121 4.320 0.020 0.000 0.296 94 A C -1.260 176.248 177.584 -0.127 0.000 1.073 94 A CA -0.650 51.279 52.037 -0.181 0.000 0.700 94 A CB 2.164 21.072 19.000 -0.153 0.000 1.296 94 A HN 0.369 nan 8.150 nan 0.000 0.405 95 I N 0.366 120.955 120.570 0.031 0.000 2.569 95 I HA 0.635 4.817 4.170 0.020 0.000 0.290 95 I C -1.158 175.032 176.117 0.122 0.000 1.088 95 I CA -0.304 61.043 61.300 0.078 0.000 1.047 95 I CB 1.869 39.891 38.000 0.037 0.000 1.237 95 I HN 0.831 nan 8.210 nan 0.000 0.421 96 Q N 5.699 125.582 119.800 0.139 0.000 2.315 96 Q HA 0.303 4.654 4.340 0.020 0.000 0.273 96 Q C -1.750 174.288 176.000 0.064 0.000 1.053 96 Q CA -0.776 55.077 55.803 0.083 0.000 0.817 96 Q CB 2.176 30.935 28.738 0.034 0.000 1.326 96 Q HN 0.577 nan 8.270 nan 0.000 0.423 97 D N 3.871 124.291 120.400 0.034 0.000 2.453 97 D HA 0.129 4.781 4.640 0.020 0.000 0.223 97 D C -1.102 175.235 176.300 0.061 0.000 1.183 97 D CA 0.135 54.150 54.000 0.025 0.000 0.933 97 D CB 0.014 40.806 40.800 -0.014 0.000 1.038 97 D HN 0.334 nan 8.370 nan 0.000 0.513 98 F N 3.014 122.915 119.950 -0.081 0.000 2.404 98 F HA 0.177 4.716 4.527 0.020 0.000 0.359 98 F C 0.467 176.233 175.800 -0.057 0.000 1.134 98 F CA -0.760 57.185 58.000 -0.093 0.000 1.160 98 F CB 0.422 39.356 39.000 -0.112 0.000 1.186 98 F HN -0.125 nan 8.300 nan 0.000 0.526 99 K N 9.081 129.192 120.400 -0.481 0.000 2.250 99 K HA 0.160 4.492 4.320 0.020 0.000 0.285 99 K C -1.762 174.424 176.600 -0.689 0.000 1.097 99 K CA -1.509 54.529 56.287 -0.415 0.000 0.913 99 K CB 0.813 33.209 32.500 -0.172 0.000 1.179 99 K HN 0.406 nan 8.250 nan 0.000 0.462 100 P HA -0.151 nan 4.420 nan 0.000 0.218 100 P C 0.466 177.642 177.300 -0.206 0.000 1.149 100 P CA 1.169 63.870 63.100 -0.665 0.000 0.817 100 P CB 0.135 31.466 31.700 -0.615 0.000 0.785 101 F N 0.097 120.005 119.950 -0.070 0.000 2.664 101 F HA 0.121 4.660 4.527 0.019 0.000 0.301 101 F C 1.655 177.459 175.800 0.006 0.000 1.126 101 F CA 0.473 58.514 58.000 0.067 0.000 1.373 101 F CB -0.004 39.014 39.000 0.030 0.000 1.042 101 F HN -0.150 nan 8.300 nan 0.000 0.535 102 E N -0.626 119.601 120.200 0.045 0.000 2.601 102 E HA 0.192 4.554 4.350 0.020 0.000 0.219 102 E C -0.112 176.558 176.600 0.116 0.000 0.964 102 E CA 0.192 56.617 56.400 0.041 0.000 1.050 102 E CB 0.185 29.901 29.700 0.027 0.000 1.068 102 E HN 0.317 nan 8.360 nan 0.000 0.496 103 N N 1.135 119.877 118.700 0.070 0.000 2.703 103 N HA 0.232 4.983 4.740 0.020 0.000 0.283 103 N C -0.667 175.082 175.510 0.397 0.000 1.851 103 N CA -0.009 53.181 53.050 0.233 0.000 0.826 103 N CB 1.437 40.002 38.487 0.130 0.000 1.239 103 N HN -0.034 nan 8.380 nan 0.000 0.495 104 L N 0.768 122.155 121.223 0.273 0.000 2.307 104 L HA 0.522 4.874 4.340 0.020 0.000 0.282 104 L C 0.441 177.344 176.870 0.056 0.000 1.051 104 L CA -0.386 54.541 54.840 0.146 0.000 0.804 104 L CB 1.371 43.448 42.059 0.030 0.000 1.197 104 L HN 0.076 nan 8.230 nan 0.000 0.431 105 R N 2.981 123.462 120.500 -0.033 0.000 2.549 105 R HA 0.420 4.772 4.340 0.020 0.000 0.291 105 R C -1.520 174.691 176.300 -0.149 0.000 1.164 105 R CA -0.683 55.295 56.100 -0.203 0.000 0.973 105 R CB 1.146 31.189 30.300 -0.428 0.000 1.210 105 R HN 0.415 nan 8.270 nan 0.000 0.422 106 L N 3.065 124.189 121.223 -0.166 0.000 2.479 106 L HA 0.371 4.723 4.340 0.020 0.000 0.248 106 L C 0.855 177.674 176.870 -0.086 0.000 1.205 106 L CA -0.206 54.567 54.840 -0.112 0.000 0.817 106 L CB 0.358 42.353 42.059 -0.107 0.000 1.162 106 L HN 0.450 nan 8.230 nan 0.000 0.486 107 M N 0.818 120.393 119.600 -0.042 0.000 2.226 107 M HA 0.247 4.739 4.480 0.020 0.000 0.324 107 M C 0.362 176.652 176.300 -0.017 0.000 1.112 107 M CA -0.391 54.896 55.300 -0.021 0.000 1.176 107 M CB -0.137 32.468 32.600 0.009 0.000 1.430 107 M HN 0.691 nan 8.290 nan 0.000 0.462 108 A N 2.914 125.726 122.820 -0.013 0.000 2.555 108 A HA 0.325 4.657 4.320 0.020 0.000 0.233 108 A C -2.145 175.464 177.584 0.042 0.000 1.060 108 A CA -0.717 51.316 52.037 -0.006 0.000 0.759 108 A CB -1.240 17.765 19.000 0.007 0.000 0.995 108 A HN 0.495 nan 8.150 nan 0.000 0.506 109 P HA 0.340 nan 4.420 nan 0.000 0.269 109 P C -0.323 177.060 177.300 0.139 0.000 1.215 109 P CA 0.208 63.384 63.100 0.127 0.000 0.780 109 P CB 0.383 32.101 31.700 0.031 0.000 0.898 110 I N -3.795 116.894 120.570 0.199 0.000 3.239 110 I HA 0.584 4.766 4.170 0.020 0.000 0.314 110 I C -0.407 175.834 176.117 0.207 0.000 1.126 110 I CA -1.237 60.165 61.300 0.171 0.000 0.973 110 I CB 1.845 39.920 38.000 0.126 0.000 1.252 110 I HN 0.238 nan 8.210 nan 0.000 0.463 111 S N 0.912 116.709 115.700 0.162 0.000 3.749 111 S HA -0.138 4.344 4.470 0.020 0.000 0.348 111 S C -0.158 174.554 174.600 0.186 0.000 1.045 111 S CA 0.017 58.306 58.200 0.148 0.000 1.051 111 S CB -2.240 61.034 63.200 0.123 0.000 0.898 111 S HN 0.507 nan 8.310 nan 0.000 0.472 112 L N 1.793 123.149 121.223 0.222 0.000 2.499 112 L HA 0.281 4.633 4.340 0.020 0.000 0.273 112 L C 0.731 177.701 176.870 0.167 0.000 1.195 112 L CA 1.424 56.420 54.840 0.259 0.000 0.882 112 L CB 0.217 42.454 42.059 0.296 0.000 1.133 112 L HN 0.595 nan 8.230 nan 0.000 0.483 113 Q N 1.724 121.597 119.800 0.122 0.000 2.391 113 Q HA 0.587 4.939 4.340 0.020 0.000 0.279 113 Q C -1.575 174.409 176.000 -0.027 0.000 1.028 113 Q CA -1.100 54.733 55.803 0.051 0.000 0.836 113 Q CB 1.559 30.323 28.738 0.043 0.000 1.414 113 Q HN 0.177 nan 8.270 nan 0.000 0.397 114 V N 2.608 122.486 119.914 -0.059 0.000 2.470 114 V HA 0.035 4.167 4.120 0.020 0.000 0.276 114 V C 1.034 177.077 176.094 -0.086 0.000 1.040 114 V CA -0.204 62.016 62.300 -0.133 0.000 1.008 114 V CB 0.808 32.559 31.823 -0.120 0.000 0.990 114 V HN 0.823 nan 8.190 nan 0.000 0.477 115 V N 3.420 123.272 119.914 -0.102 0.000 2.446 115 V HA 0.023 4.155 4.120 0.020 0.000 0.244 115 V C 0.586 176.687 176.094 0.012 0.000 1.039 115 V CA 1.455 63.714 62.300 -0.070 0.000 1.045 115 V CB -0.475 31.271 31.823 -0.127 0.000 0.681 115 V HN 1.031 nan 8.190 nan 0.000 0.459 116 H N -1.278 117.709 119.070 -0.138 0.000 3.087 116 H HA 0.555 5.123 4.556 0.021 0.000 0.348 116 H C -1.355 173.914 175.328 -0.098 0.000 1.092 116 H CA -0.670 55.315 56.048 -0.105 0.000 1.285 116 H CB 1.769 31.463 29.762 -0.113 0.000 1.875 116 H HN -0.050 nan 8.280 nan 0.000 0.512 117 V N 2.620 122.252 119.914 -0.470 0.000 2.555 117 V HA 0.615 4.747 4.120 0.020 0.000 0.302 117 V C 0.067 175.930 176.094 -0.385 0.000 1.038 117 V CA -0.762 61.363 62.300 -0.292 0.000 0.887 117 V CB 1.806 33.570 31.823 -0.098 0.000 0.991 117 V HN 0.862 nan 8.190 nan 0.000 0.434 118 E N 1.809 121.914 120.200 -0.158 0.000 2.698 118 E HA 0.399 4.761 4.350 0.020 0.000 0.185 118 E C 0.717 177.292 176.600 -0.041 0.000 0.702 118 E CA 0.112 56.467 56.400 -0.075 0.000 1.104 118 E CB 1.243 30.963 29.700 0.034 0.000 1.831 118 E HN 0.814 nan 8.360 nan 0.000 0.370 119 T N -2.656 111.870 114.554 -0.047 0.000 3.034 119 T HA 0.085 4.447 4.350 0.020 0.000 0.248 119 T C 0.943 175.417 174.700 -0.375 0.000 1.040 119 T CA 0.530 62.507 62.100 -0.205 0.000 1.107 119 T CB -0.134 68.579 68.868 -0.258 0.000 0.932 119 T HN 0.339 nan 8.240 nan 0.000 0.474 120 H N 0.181 119.286 119.070 0.058 0.000 2.923 120 H HA 0.540 5.108 4.556 0.020 0.000 0.268 120 H C 0.174 175.527 175.328 0.042 0.000 1.148 120 H CA -0.582 55.499 56.048 0.056 0.000 1.146 120 H CB 0.710 30.500 29.762 0.048 0.000 1.607 120 H HN 0.181 nan 8.280 nan 0.000 0.566 121 R N -0.108 120.461 120.500 0.115 0.000 2.774 121 R HA 0.666 5.018 4.340 0.020 0.000 0.272 121 R C -1.534 174.784 176.300 0.031 0.000 1.000 121 R CA -0.806 55.340 56.100 0.076 0.000 0.906 121 R CB 2.507 32.861 30.300 0.089 0.000 1.227 121 R HN 0.093 nan 8.270 nan 0.000 0.468 122 C N 1.645 120.932 119.300 -0.020 0.000 2.832 122 C HA 0.345 4.817 4.460 0.020 0.000 0.383 122 C C -1.452 173.438 174.990 -0.167 0.000 1.046 122 C CA -0.772 58.166 59.018 -0.133 0.000 1.242 122 C CB 1.210 28.790 27.740 -0.267 0.000 1.693 122 C HN 0.828 nan 8.230 nan 0.000 0.497 123 N N 4.949 123.562 118.700 -0.146 0.000 2.439 123 N HA 0.617 5.369 4.740 0.020 0.000 0.249 123 N C -0.814 174.565 175.510 -0.217 0.000 1.003 123 N CA -0.050 52.912 53.050 -0.147 0.000 0.942 123 N CB 0.440 38.834 38.487 -0.155 0.000 1.115 123 N HN 0.674 nan 8.380 nan 0.000 0.505 124 I N 1.258 121.676 120.570 -0.252 0.000 2.525 124 I HA 0.391 4.573 4.170 0.020 0.000 0.301 124 I C 0.290 176.364 176.117 -0.072 0.000 0.992 124 I CA -0.621 60.522 61.300 -0.262 0.000 1.162 124 I CB 1.752 39.392 38.000 -0.600 0.000 1.332 124 I HN 0.546 nan 8.210 nan 0.000 0.458 125 S N 3.848 119.533 115.700 -0.025 0.000 2.569 125 S HA 0.760 5.242 4.470 0.020 0.000 0.280 125 S C -1.333 173.336 174.600 0.115 0.000 1.111 125 S CA -0.742 57.385 58.200 -0.122 0.000 0.887 125 S CB 1.671 64.772 63.200 -0.166 0.000 1.095 125 S HN 0.713 nan 8.310 nan 0.000 0.476 126 W N 0.407 121.731 121.300 0.041 0.000 3.060 126 W HA 0.892 5.565 4.660 0.021 0.000 0.346 126 W C -1.075 175.473 176.519 0.047 0.000 1.194 126 W CA -0.932 56.447 57.345 0.057 0.000 1.105 126 W CB 0.488 30.001 29.460 0.088 0.000 1.487 126 W HN 0.693 nan 8.180 nan 0.000 0.592 127 E N 1.125 121.551 120.200 0.376 0.000 2.288 127 E HA 0.427 4.789 4.350 0.020 0.000 0.268 127 E C -0.706 176.121 176.600 0.380 0.000 0.885 127 E CA -1.192 55.374 56.400 0.276 0.000 0.767 127 E CB 2.693 32.491 29.700 0.163 0.000 1.220 127 E HN 0.510 nan 8.360 nan 0.000 0.427 128 I N -0.462 120.318 120.570 0.349 0.000 2.395 128 I HA 0.280 4.462 4.170 0.020 0.000 0.289 128 I C 0.963 177.199 176.117 0.197 0.000 1.023 128 I CA -0.189 61.299 61.300 0.313 0.000 1.350 128 I CB 1.674 39.879 38.000 0.342 0.000 1.409 128 I HN 0.396 nan 8.210 nan 0.000 0.507 129 S N 3.919 119.711 115.700 0.154 0.000 2.329 129 S HA -0.060 4.422 4.470 0.020 0.000 0.215 129 S C 1.128 175.782 174.600 0.089 0.000 1.031 129 S CA 1.201 59.467 58.200 0.109 0.000 0.985 129 S CB -0.084 63.167 63.200 0.084 0.000 0.917 129 S HN 0.859 nan 8.310 nan 0.000 0.441 130 Q N 0.392 120.240 119.800 0.080 0.000 2.805 130 Q HA 0.526 4.878 4.340 0.020 0.000 0.360 130 Q C -1.110 174.938 176.000 0.080 0.000 0.832 130 Q CA -0.377 55.464 55.803 0.062 0.000 1.020 130 Q CB 1.453 30.209 28.738 0.030 0.000 1.444 130 Q HN 0.512 nan 8.270 nan 0.000 0.391 131 A N 0.424 123.327 122.820 0.139 0.000 2.327 131 A HA 0.554 4.886 4.320 0.020 0.000 0.283 131 A C 0.193 177.871 177.584 0.157 0.000 1.127 131 A CA -0.272 51.916 52.037 0.252 0.000 0.810 131 A CB 1.305 20.506 19.000 0.335 0.000 1.066 131 A HN 0.312 nan 8.150 nan 0.000 0.492 132 S N -0.030 115.676 115.700 0.010 0.000 2.573 132 S HA 0.101 4.583 4.470 0.020 0.000 0.277 132 S C 1.439 175.942 174.600 -0.162 0.000 1.346 132 S CA -0.012 58.066 58.200 -0.204 0.000 1.034 132 S CB 0.106 63.033 63.200 -0.455 0.000 0.879 132 S HN 0.861 nan 8.310 nan 0.000 0.528 133 H N 2.999 121.915 119.070 -0.256 0.000 2.555 133 H HA 0.005 4.573 4.556 0.019 0.000 0.269 133 H C 0.897 176.115 175.328 -0.183 0.000 0.988 133 H CA 0.794 56.725 56.048 -0.194 0.000 1.178 133 H CB -0.468 29.154 29.762 -0.234 0.000 1.373 133 H HN 0.720 nan 8.280 nan 0.000 0.588 134 Y N 0.508 120.432 120.300 -0.626 0.000 2.439 134 Y HA -0.052 4.509 4.550 0.019 0.000 0.292 134 Y C 1.723 177.515 175.900 -0.179 0.000 1.130 134 Y CA 0.384 58.185 58.100 -0.497 0.000 1.254 134 Y CB -0.470 37.652 38.460 -0.563 0.000 1.000 134 Y HN 0.076 nan 8.280 nan 0.000 0.554 135 F N -0.151 119.891 119.950 0.153 0.000 2.293 135 F HA -0.089 4.450 4.527 0.019 0.000 0.300 135 F C 1.753 177.583 175.800 0.050 0.000 1.086 135 F CA 0.945 59.031 58.000 0.143 0.000 1.375 135 F CB -0.876 38.182 39.000 0.095 0.000 1.045 135 F HN 0.112 nan 8.300 nan 0.000 0.516 136 E N 0.241 120.535 120.200 0.156 0.000 3.374 136 E HA -0.409 3.953 4.350 0.020 0.000 0.375 136 E C 1.111 177.674 176.600 -0.062 0.000 1.535 136 E CA 1.821 58.217 56.400 -0.007 0.000 1.664 136 E CB -1.015 28.605 29.700 -0.133 0.000 1.707 136 E HN 0.315 nan 8.360 nan 0.000 0.469 137 R N -0.031 120.302 120.500 -0.279 0.000 2.356 137 R HA 0.095 4.447 4.340 0.020 0.000 0.234 137 R C 0.362 176.552 176.300 -0.182 0.000 0.929 137 R CA 0.114 56.104 56.100 -0.183 0.000 1.084 137 R CB -0.023 30.195 30.300 -0.137 0.000 1.105 137 R HN 0.282 nan 8.270 nan 0.000 0.515 138 H N 0.661 119.768 119.070 0.060 0.000 2.820 138 H HA 0.151 4.718 4.556 0.019 0.000 0.291 138 H C 0.153 175.410 175.328 -0.118 0.000 1.412 138 H CA 0.247 56.293 56.048 -0.003 0.000 1.176 138 H CB -0.374 29.407 29.762 0.032 0.000 1.467 138 H HN 0.080 nan 8.280 nan 0.000 0.517 139 L N 0.119 121.298 121.223 -0.074 0.000 2.331 139 L HA 0.468 4.820 4.340 0.020 0.000 0.268 139 L C 0.381 177.108 176.870 -0.238 0.000 1.015 139 L CA -0.753 53.926 54.840 -0.269 0.000 0.807 139 L CB 2.000 43.862 42.059 -0.328 0.000 1.293 139 L HN 0.172 nan 8.230 nan 0.000 0.451 140 E N 0.190 120.131 120.200 -0.432 0.000 2.321 140 E HA 0.503 4.865 4.350 0.020 0.000 0.278 140 E C -1.922 174.506 176.600 -0.286 0.000 0.902 140 E CA -0.498 55.771 56.400 -0.218 0.000 0.758 140 E CB 1.967 31.552 29.700 -0.191 0.000 1.213 140 E HN 0.271 nan 8.360 nan 0.000 0.426 141 F N 1.479 121.568 119.950 0.232 0.000 2.538 141 F HA 0.512 5.050 4.527 0.018 0.000 0.325 141 F C 0.065 175.963 175.800 0.163 0.000 1.066 141 F CA -0.655 57.489 58.000 0.241 0.000 0.946 141 F CB 2.165 41.297 39.000 0.219 0.000 1.199 141 F HN 0.329 nan 8.300 nan 0.000 0.473 142 E N 1.068 121.339 120.200 0.119 0.000 2.290 142 E HA 0.749 5.111 4.350 0.020 0.000 0.274 142 E C -1.639 174.937 176.600 -0.039 0.000 0.889 142 E CA -0.684 55.633 56.400 -0.139 0.000 0.760 142 E CB 2.163 31.412 29.700 -0.752 0.000 1.206 142 E HN 0.749 nan 8.360 nan 0.000 0.419 143 A N 3.240 126.085 122.820 0.041 0.000 2.485 143 A HA 0.951 5.283 4.320 0.020 0.000 0.292 143 A C -1.244 176.285 177.584 -0.090 0.000 1.147 143 A CA -0.865 51.145 52.037 -0.044 0.000 0.750 143 A CB 1.415 20.348 19.000 -0.112 0.000 1.331 143 A HN 0.677 nan 8.150 nan 0.000 0.419 144 R N -0.678 119.629 120.500 -0.322 0.000 2.594 144 R HA 0.678 5.030 4.340 0.020 0.000 0.265 144 R C -1.514 174.767 176.300 -0.032 0.000 1.070 144 R CA -0.475 55.524 56.100 -0.168 0.000 0.909 144 R CB 1.327 31.465 30.300 -0.271 0.000 1.243 144 R HN 0.414 nan 8.270 nan 0.000 0.455 145 T N 2.809 117.430 114.554 0.112 0.000 2.779 145 T HA 0.340 4.701 4.350 0.020 0.000 0.280 145 T C -0.996 173.726 174.700 0.037 0.000 0.987 145 T CA -0.658 61.559 62.100 0.195 0.000 0.966 145 T CB 1.167 70.162 68.868 0.211 0.000 0.933 145 T HN 0.429 nan 8.240 nan 0.000 0.442 146 L N 5.057 126.180 121.223 -0.167 0.000 2.268 146 L HA 0.480 4.832 4.340 0.020 0.000 0.289 146 L C 0.257 177.040 176.870 -0.146 0.000 1.064 146 L CA -0.031 54.513 54.840 -0.493 0.000 0.824 146 L CB -0.010 41.273 42.059 -1.294 0.000 1.202 146 L HN 0.691 nan 8.230 nan 0.000 0.433 147 S N 4.938 120.629 115.700 -0.015 0.000 2.475 147 S HA 0.619 5.101 4.470 0.020 0.000 0.298 147 S C -1.773 172.748 174.600 -0.131 0.000 1.119 147 S CA -1.200 57.020 58.200 0.034 0.000 1.085 147 S CB 1.310 64.697 63.200 0.312 0.000 1.028 147 S HN 0.494 nan 8.310 nan 0.000 0.489 148 P HA -0.259 nan 4.420 nan 0.000 0.230 148 P C 1.499 178.615 177.300 -0.308 0.000 1.124 148 P CA 2.488 65.414 63.100 -0.290 0.000 0.985 148 P CB -0.548 30.982 31.700 -0.284 0.000 0.774 149 G N -2.770 105.766 108.800 -0.441 0.000 2.744 149 G HA2 -0.060 3.912 3.960 0.020 0.000 0.211 149 G HA3 -0.060 3.912 3.960 0.020 0.000 0.211 149 G C 0.165 174.597 174.900 -0.779 0.000 1.143 149 G CA 0.415 45.108 45.100 -0.678 0.000 0.788 149 G HN 0.427 nan 8.290 nan 0.000 0.534 150 H N -2.373 116.622 119.070 -0.124 0.000 2.855 150 H HA 0.640 5.208 4.556 0.020 0.000 0.363 150 H C -0.359 174.863 175.328 -0.176 0.000 1.185 150 H CA -0.601 55.376 56.048 -0.118 0.000 1.174 150 H CB 1.596 31.304 29.762 -0.090 0.000 1.857 150 H HN -0.004 nan 8.280 nan 0.000 0.565 151 T N -1.124 113.428 114.554 -0.003 0.000 2.936 151 T HA 0.073 4.435 4.350 0.020 0.000 0.282 151 T C 0.494 175.154 174.700 -0.066 0.000 1.003 151 T CA -0.646 61.401 62.100 -0.090 0.000 1.005 151 T CB 0.476 69.335 68.868 -0.014 0.000 1.097 151 T HN 0.643 nan 8.240 nan 0.000 0.532 152 W N 0.713 121.973 121.300 -0.066 0.000 2.338 152 W HA -0.057 4.614 4.660 0.018 0.000 0.304 152 W C 2.097 178.542 176.519 -0.122 0.000 1.212 152 W CA 0.929 58.194 57.345 -0.132 0.000 1.264 152 W CB 0.007 29.354 29.460 -0.188 0.000 1.142 152 W HN 0.775 nan 8.180 nan 0.000 0.512 153 E N -0.367 119.929 120.200 0.161 0.000 2.511 153 E HA -0.124 4.238 4.350 0.020 0.000 0.196 153 E C 1.494 178.122 176.600 0.047 0.000 1.066 153 E CA 0.684 57.135 56.400 0.085 0.000 0.871 153 E CB -0.104 29.639 29.700 0.072 0.000 0.863 153 E HN 0.339 nan 8.360 nan 0.000 0.520 154 E N 0.388 120.609 120.200 0.036 0.000 2.481 154 E HA 0.203 4.565 4.350 0.020 0.000 0.198 154 E C -0.228 176.351 176.600 -0.035 0.000 1.027 154 E CA -0.188 56.211 56.400 -0.001 0.000 0.900 154 E CB 0.400 30.099 29.700 -0.000 0.000 0.993 154 E HN 0.177 nan 8.360 nan 0.000 0.482 155 A N 2.444 125.259 122.820 -0.008 0.000 2.362 155 A HA 0.363 4.695 4.320 0.020 0.000 0.276 155 A C -2.327 175.250 177.584 -0.011 0.000 1.153 155 A CA -1.238 50.787 52.037 -0.020 0.000 0.813 155 A CB 0.023 19.035 19.000 0.020 0.000 1.081 155 A HN 0.042 nan 8.150 nan 0.000 0.507 156 P HA 0.065 nan 4.420 nan 0.000 0.261 156 P C -0.734 176.570 177.300 0.008 0.000 1.173 156 P CA 0.424 63.523 63.100 -0.003 0.000 0.760 156 P CB 0.223 31.923 31.700 0.000 0.000 0.783 157 L N 4.295 125.523 121.223 0.009 0.000 2.385 157 L HA 0.176 4.527 4.340 0.020 0.000 0.281 157 L C 0.387 177.270 176.870 0.021 0.000 1.106 157 L CA -0.290 54.557 54.840 0.011 0.000 0.856 157 L CB -0.201 41.850 42.059 -0.015 0.000 1.186 157 L HN 0.217 nan 8.230 nan 0.000 0.453 158 L N 3.839 125.087 121.223 0.041 0.000 2.305 158 L HA 0.348 4.700 4.340 0.020 0.000 0.281 158 L C 0.200 177.115 176.870 0.075 0.000 1.085 158 L CA -0.193 54.691 54.840 0.072 0.000 0.813 158 L CB 0.970 43.100 42.059 0.118 0.000 1.157 158 L HN 0.536 nan 8.230 nan 0.000 0.436 159 T N 4.311 118.915 114.554 0.084 0.000 2.770 159 T HA 0.518 4.880 4.350 0.020 0.000 0.283 159 T C -0.111 174.666 174.700 0.128 0.000 0.988 159 T CA -0.425 61.737 62.100 0.103 0.000 0.957 159 T CB 1.010 69.933 68.868 0.091 0.000 0.930 159 T HN 0.304 nan 8.240 nan 0.000 0.443 160 L N 3.907 125.241 121.223 0.184 0.000 2.297 160 L HA 0.377 4.729 4.340 0.020 0.000 0.277 160 L C 0.965 177.955 176.870 0.200 0.000 1.040 160 L CA -0.492 54.463 54.840 0.191 0.000 0.867 160 L CB 0.673 42.893 42.059 0.268 0.000 1.244 160 L HN 0.536 nan 8.230 nan 0.000 0.433 161 K N 4.215 124.692 120.400 0.128 0.000 2.911 161 K HA 0.092 4.424 4.320 0.020 0.000 0.239 161 K C -0.045 176.605 176.600 0.084 0.000 1.090 161 K CA -0.076 56.271 56.287 0.101 0.000 1.225 161 K CB -0.005 32.539 32.500 0.073 0.000 1.087 161 K HN 0.542 nan 8.250 nan 0.000 0.464 162 Q N -0.928 118.943 119.800 0.117 0.000 2.738 162 Q HA 0.197 4.549 4.340 0.020 0.000 0.301 162 Q C -1.401 174.714 176.000 0.192 0.000 0.901 162 Q CA -1.029 54.835 55.803 0.101 0.000 0.756 162 Q CB 0.748 29.517 28.738 0.053 0.000 1.463 162 Q HN -0.109 nan 8.270 nan 0.000 0.432 163 K N 1.205 121.704 120.400 0.165 0.000 2.183 163 K HA 0.180 4.512 4.320 0.020 0.000 0.272 163 K C -0.939 175.735 176.600 0.123 0.000 1.113 163 K CA 0.175 56.644 56.287 0.304 0.000 0.949 163 K CB 0.376 33.004 32.500 0.213 0.000 1.365 163 K HN 0.521 nan 8.250 nan 0.000 0.420 164 Q N 3.144 122.958 119.800 0.023 0.000 2.327 164 Q HA 0.134 4.486 4.340 0.020 0.000 0.270 164 Q C -0.894 174.683 176.000 -0.705 0.000 1.022 164 Q CA -0.295 55.255 55.803 -0.423 0.000 0.773 164 Q CB 1.427 29.836 28.738 -0.549 0.000 1.251 164 Q HN 0.528 nan 8.270 nan 0.000 0.457 165 E N 5.162 124.868 120.200 -0.824 0.000 2.405 165 E HA 0.128 4.490 4.350 0.020 0.000 0.214 165 E C -1.058 174.526 176.600 -1.694 0.000 1.101 165 E CA -0.114 55.459 56.400 -1.378 0.000 1.254 165 E CB 0.446 29.695 29.700 -0.753 0.000 1.240 165 E HN 0.432 nan 8.360 nan 0.000 0.439 166 W N -0.045 120.410 121.300 -1.408 0.000 3.275 166 W HA 0.563 5.227 4.660 0.006 0.000 0.306 166 W C -2.023 174.289 176.519 -0.345 0.000 1.259 166 W CA -0.979 55.799 57.345 -0.945 0.000 1.194 166 W CB 0.469 29.619 29.460 -0.516 0.000 1.375 166 W HN -0.170 nan 8.180 nan 0.000 0.564 167 I N 1.948 122.715 120.570 0.329 0.000 2.769 167 I HA 0.554 4.736 4.170 0.020 0.000 0.298 167 I C -1.305 175.002 176.117 0.317 0.000 1.128 167 I CA -0.499 61.021 61.300 0.366 0.000 1.031 167 I CB 2.251 40.489 38.000 0.396 0.000 1.235 167 I HN 0.639 nan 8.210 nan 0.000 0.423 168 C N 8.168 127.661 119.300 0.322 0.000 2.317 168 C HA 0.502 4.974 4.460 0.020 0.000 0.306 168 C C -0.120 174.937 174.990 0.112 0.000 1.087 168 C CA -0.736 58.385 59.018 0.172 0.000 1.529 168 C CB -1.008 26.851 27.740 0.199 0.000 1.880 168 C HN 0.596 nan 8.230 nan 0.000 0.417 169 L N 5.989 127.242 121.223 0.049 0.000 2.477 169 L HA 0.265 4.617 4.340 0.020 0.000 0.272 169 L C 0.605 177.500 176.870 0.042 0.000 1.157 169 L CA 0.914 55.782 54.840 0.048 0.000 0.889 169 L CB 0.194 42.263 42.059 0.016 0.000 1.158 169 L HN 0.548 nan 8.230 nan 0.000 0.473 170 E N 1.413 121.647 120.200 0.056 0.000 2.249 170 E HA 0.368 4.730 4.350 0.020 0.000 0.263 170 E C 0.192 176.829 176.600 0.062 0.000 0.950 170 E CA -0.538 55.899 56.400 0.063 0.000 0.827 170 E CB 1.644 31.381 29.700 0.061 0.000 1.220 170 E HN 0.592 nan 8.360 nan 0.000 0.411 171 T N -0.024 114.582 114.554 0.086 0.000 4.056 171 T HA -0.176 4.186 4.350 0.020 0.000 0.356 171 T C 0.144 174.914 174.700 0.115 0.000 0.757 171 T CA 0.421 62.579 62.100 0.097 0.000 1.949 171 T CB -1.937 66.968 68.868 0.062 0.000 1.834 171 T HN 0.310 nan 8.240 nan 0.000 0.846 172 L N 0.438 121.741 121.223 0.133 0.000 2.375 172 L HA 0.508 4.860 4.340 0.020 0.000 0.268 172 L C 1.065 178.058 176.870 0.205 0.000 1.058 172 L CA -0.862 54.041 54.840 0.104 0.000 0.803 172 L CB 1.155 43.186 42.059 -0.047 0.000 1.212 172 L HN 0.151 nan 8.230 nan 0.000 0.451 173 T N 2.214 116.932 114.554 0.273 0.000 2.869 173 T HA 0.244 4.606 4.350 0.020 0.000 0.295 173 T C -2.382 172.355 174.700 0.061 0.000 0.987 173 T CA -1.042 61.157 62.100 0.165 0.000 1.109 173 T CB 1.048 69.998 68.868 0.136 0.000 0.932 173 T HN 0.290 nan 8.240 nan 0.000 0.518 174 P HA 0.087 nan 4.420 nan 0.000 0.266 174 P C 0.185 177.442 177.300 -0.072 0.000 1.195 174 P CA 0.253 63.272 63.100 -0.136 0.000 0.768 174 P CB 0.187 31.786 31.700 -0.169 0.000 0.838 175 D N 0.179 120.538 120.400 -0.068 0.000 2.689 175 D HA -0.142 4.510 4.640 0.020 0.000 0.237 175 D C -0.931 175.306 176.300 -0.105 0.000 1.148 175 D CA 1.219 55.174 54.000 -0.074 0.000 0.656 175 D CB -1.275 39.477 40.800 -0.079 0.000 1.050 175 D HN 0.259 nan 8.370 nan 0.000 0.426 176 T N 0.260 114.739 114.554 -0.124 0.000 2.893 176 T HA 0.458 4.819 4.350 0.020 0.000 0.291 176 T C -0.075 174.379 174.700 -0.411 0.000 1.028 176 T CA -0.776 61.151 62.100 -0.289 0.000 0.995 176 T CB 1.991 70.629 68.868 -0.383 0.000 1.051 176 T HN 0.097 nan 8.240 nan 0.000 0.470 177 Q N 1.083 120.594 119.800 -0.482 0.000 2.267 177 Q HA 0.492 4.844 4.340 0.020 0.000 0.255 177 Q C -1.518 174.045 176.000 -0.728 0.000 0.923 177 Q CA -0.281 55.242 55.803 -0.465 0.000 0.925 177 Q CB 0.555 29.112 28.738 -0.302 0.000 1.195 177 Q HN 0.633 nan 8.270 nan 0.000 0.417 178 Y N 0.602 120.541 120.300 -0.602 0.000 2.633 178 Y HA 0.469 5.033 4.550 0.022 0.000 0.339 178 Y C -0.277 175.375 175.900 -0.412 0.000 1.045 178 Y CA -0.919 56.833 58.100 -0.581 0.000 1.098 178 Y CB 2.015 39.998 38.460 -0.795 0.000 1.296 178 Y HN 0.490 nan 8.280 nan 0.000 0.494 179 E N 0.967 121.198 120.200 0.053 0.000 2.317 179 E HA 0.406 4.768 4.350 0.020 0.000 0.270 179 E C -1.991 174.934 176.600 0.541 0.000 0.885 179 E CA -0.866 55.693 56.400 0.265 0.000 0.760 179 E CB 3.174 32.965 29.700 0.152 0.000 1.227 179 E HN 0.414 nan 8.360 nan 0.000 0.434 180 F N 1.563 121.793 119.950 0.466 0.000 2.556 180 F HA 0.363 4.901 4.527 0.019 0.000 0.314 180 F C -0.932 175.000 175.800 0.220 0.000 1.106 180 F CA -0.275 57.951 58.000 0.377 0.000 0.911 180 F CB 1.817 41.023 39.000 0.344 0.000 1.190 180 F HN 0.317 nan 8.300 nan 0.000 0.448 181 Q N 3.801 123.147 119.800 -0.757 0.000 2.397 181 Q HA 0.779 5.131 4.340 0.020 0.000 0.275 181 Q C -1.931 173.655 176.000 -0.691 0.000 1.090 181 Q CA -0.989 54.413 55.803 -0.668 0.000 0.809 181 Q CB 3.074 31.270 28.738 -0.904 0.000 1.362 181 Q HN 0.649 nan 8.270 nan 0.000 0.431 182 V N 2.333 122.145 119.914 -0.171 0.000 3.087 182 V HA 0.787 4.919 4.120 0.020 0.000 0.306 182 V C -1.775 174.281 176.094 -0.064 0.000 1.187 182 V CA -0.447 61.762 62.300 -0.151 0.000 0.999 182 V CB 2.299 33.719 31.823 -0.673 0.000 1.049 182 V HN 0.894 nan 8.190 nan 0.000 0.431 183 R N 3.515 123.875 120.500 -0.233 0.000 2.781 183 R HA 0.915 5.267 4.340 0.020 0.000 0.269 183 R C -2.009 174.295 176.300 0.007 0.000 1.025 183 R CA -0.721 55.208 56.100 -0.285 0.000 0.914 183 R CB 2.044 31.867 30.300 -0.796 0.000 1.236 183 R HN 0.551 nan 8.270 nan 0.000 0.465 184 V N -0.742 119.184 119.914 0.019 0.000 3.001 184 V HA 0.708 4.840 4.120 0.020 0.000 0.314 184 V C -0.605 175.318 176.094 -0.285 0.000 1.099 184 V CA -1.054 61.145 62.300 -0.168 0.000 0.989 184 V CB 1.908 33.524 31.823 -0.345 0.000 1.040 184 V HN 0.847 nan 8.190 nan 0.000 0.434 185 K N 2.321 122.326 120.400 -0.658 0.000 2.550 185 K HA 0.541 4.873 4.320 0.020 0.000 0.252 185 K C -3.079 173.088 176.600 -0.721 0.000 0.943 185 K CA -1.576 54.203 56.287 -0.847 0.000 0.806 185 K CB 3.115 34.693 32.500 -1.535 0.000 1.289 185 K HN 0.555 nan 8.250 nan 0.000 0.435 186 P HA 0.097 nan 4.420 nan 0.000 0.276 186 P C 0.517 177.565 177.300 -0.421 0.000 1.244 186 P CA -0.390 62.306 63.100 -0.673 0.000 0.801 186 P CB 0.867 31.970 31.700 -0.995 0.000 1.006 187 L N -0.721 120.342 121.223 -0.266 0.000 2.156 187 L HA -0.053 4.299 4.340 0.020 0.000 0.208 187 L C 1.741 178.525 176.870 -0.143 0.000 1.095 187 L CA 1.144 55.870 54.840 -0.189 0.000 0.770 187 L CB -0.495 41.493 42.059 -0.118 0.000 0.914 187 L HN 0.523 nan 8.230 nan 0.000 0.439 188 Q N 0.523 120.283 119.800 -0.067 0.000 2.373 188 Q HA 0.375 4.727 4.340 0.020 0.000 0.255 188 Q C -0.233 175.762 176.000 -0.008 0.000 0.980 188 Q CA 0.592 56.394 55.803 -0.001 0.000 0.882 188 Q CB 0.989 29.814 28.738 0.144 0.000 1.249 188 Q HN 0.284 nan 8.270 nan 0.000 0.438 189 G N 2.760 111.541 108.800 -0.030 0.000 3.367 189 G HA2 -0.114 3.858 3.960 0.020 0.000 0.686 189 G HA3 -0.114 3.858 3.960 0.020 0.000 0.686 189 G C -0.076 174.721 174.900 -0.170 0.000 1.146 189 G CA -0.500 44.572 45.100 -0.047 0.000 0.913 189 G HN 0.691 nan 8.290 nan 0.000 0.554 190 E N 0.989 120.993 120.200 -0.326 0.000 2.274 190 E HA 0.036 4.397 4.350 0.020 0.000 0.194 190 E C 1.257 177.385 176.600 -0.786 0.000 0.996 190 E CA 1.150 57.171 56.400 -0.631 0.000 0.840 190 E CB -0.008 29.152 29.700 -0.901 0.000 0.772 190 E HN 0.618 nan 8.360 nan 0.000 0.491 191 F N 0.359 120.315 119.950 0.009 0.000 2.735 191 F HA 0.219 4.758 4.527 0.021 0.000 0.304 191 F C 0.525 176.407 175.800 0.136 0.000 1.119 191 F CA -0.398 57.637 58.000 0.058 0.000 1.280 191 F CB 0.139 39.162 39.000 0.038 0.000 0.994 191 F HN -0.368 nan 8.300 nan 0.000 0.520 192 T N 1.509 116.131 114.554 0.112 0.000 2.870 192 T HA 0.372 4.734 4.350 0.020 0.000 0.300 192 T C 0.603 175.260 174.700 -0.072 0.000 0.989 192 T CA 0.133 62.256 62.100 0.039 0.000 1.139 192 T CB 0.724 69.536 68.868 -0.094 0.000 0.920 192 T HN 0.230 nan 8.240 nan 0.000 0.537 193 T N 0.632 115.100 114.554 -0.144 0.000 2.927 193 T HA 0.530 4.891 4.350 0.020 0.000 0.286 193 T C -0.242 174.237 174.700 -0.369 0.000 1.040 193 T CA -1.097 60.854 62.100 -0.248 0.000 1.010 193 T CB 0.768 69.487 68.868 -0.248 0.000 1.177 193 T HN 0.572 nan 8.240 nan 0.000 0.546 194 W N 2.068 123.197 121.300 -0.284 0.000 2.137 194 W HA 0.378 5.048 4.660 0.017 0.000 0.344 194 W C 1.279 177.563 176.519 -0.392 0.000 1.286 194 W CA -0.311 56.820 57.345 -0.357 0.000 1.240 194 W CB 0.361 29.573 29.460 -0.413 0.000 1.141 194 W HN 0.866 nan 8.180 nan 0.000 0.579 195 S N 3.140 118.776 115.700 -0.106 0.000 2.589 195 S HA 0.310 4.792 4.470 0.020 0.000 0.265 195 S C -2.005 172.443 174.600 -0.254 0.000 1.342 195 S CA -1.371 56.719 58.200 -0.185 0.000 1.005 195 S CB 0.218 63.328 63.200 -0.151 0.000 0.909 195 S HN 0.240 nan 8.310 nan 0.000 0.555 196 P HA 0.075 nan 4.420 nan 0.000 0.271 196 P C -0.740 176.423 177.300 -0.228 0.000 1.244 196 P CA -0.423 62.552 63.100 -0.207 0.000 0.793 196 P CB 0.280 31.924 31.700 -0.093 0.000 0.984 197 W N 0.303 121.504 121.300 -0.166 0.000 2.184 197 W HA 0.172 4.843 4.660 0.018 0.000 0.338 197 W C 1.271 177.680 176.519 -0.183 0.000 1.257 197 W CA -0.137 57.073 57.345 -0.225 0.000 1.243 197 W CB 0.242 29.505 29.460 -0.330 0.000 1.122 197 W HN 0.315 nan 8.180 nan 0.000 0.585 198 S N 1.999 117.775 115.700 0.126 0.000 2.580 198 S HA 0.031 4.513 4.470 0.020 0.000 0.266 198 S C 0.129 174.747 174.600 0.030 0.000 1.354 198 S CA -0.891 57.342 58.200 0.055 0.000 1.008 198 S CB 0.490 63.715 63.200 0.042 0.000 0.898 198 S HN 0.449 nan 8.310 nan 0.000 0.555 199 Q N 1.910 121.737 119.800 0.045 0.000 2.315 199 Q HA 0.181 4.533 4.340 0.020 0.000 0.289 199 Q C -2.160 173.875 176.000 0.059 0.000 1.044 199 Q CA -1.131 54.698 55.803 0.044 0.000 0.920 199 Q CB -0.498 28.282 28.738 0.071 0.000 1.214 199 Q HN 0.549 nan 8.270 nan 0.000 0.392 200 P HA 0.071 nan 4.420 nan 0.000 0.276 200 P C -0.549 176.889 177.300 0.229 0.000 1.230 200 P CA -0.439 62.747 63.100 0.143 0.000 0.776 200 P CB 0.542 32.384 31.700 0.237 0.000 0.888 201 L N 3.555 124.973 121.223 0.324 0.000 2.265 201 L HA 0.521 4.873 4.340 0.020 0.000 0.288 201 L C -0.055 177.058 176.870 0.405 0.000 1.058 201 L CA -0.434 54.609 54.840 0.339 0.000 0.809 201 L CB 0.346 42.626 42.059 0.369 0.000 1.179 201 L HN 0.427 nan 8.230 nan 0.000 0.429 202 A N 5.913 128.910 122.820 0.296 0.000 2.328 202 A HA 0.642 4.973 4.320 0.020 0.000 0.284 202 A C -0.750 177.029 177.584 0.326 0.000 1.160 202 A CA -0.287 51.898 52.037 0.246 0.000 0.818 202 A CB -0.181 18.899 19.000 0.135 0.000 1.087 202 A HN 0.770 nan 8.150 nan 0.000 0.504 203 F N 0.460 120.480 119.950 0.116 0.000 2.711 203 F HA 0.822 5.362 4.527 0.021 0.000 0.313 203 F C -0.793 175.067 175.800 0.099 0.000 1.141 203 F CA -1.193 56.862 58.000 0.091 0.000 0.941 203 F CB 1.495 40.545 39.000 0.083 0.000 1.349 203 F HN 0.611 nan 8.300 nan 0.000 0.464 204 R N 1.583 122.153 120.500 0.117 0.000 2.575 204 R HA 0.510 4.862 4.340 0.020 0.000 0.293 204 R C -0.836 175.548 176.300 0.141 0.000 0.983 204 R CA -0.357 55.742 56.100 -0.001 0.000 0.887 204 R CB 1.966 32.254 30.300 -0.020 0.000 1.184 204 R HN 1.076 nan 8.270 nan 0.000 0.445 205 T N 0.838 115.470 114.554 0.129 0.000 2.701 205 T HA 0.228 4.590 4.350 0.020 0.000 0.303 205 T C 0.084 174.797 174.700 0.023 0.000 1.030 205 T CA -0.457 61.716 62.100 0.122 0.000 1.010 205 T CB 0.748 69.698 68.868 0.136 0.000 1.007 205 T HN 0.450 nan 8.240 nan 0.000 0.532 206 K N 1.096 121.487 120.400 -0.015 0.000 2.138 206 K HA 0.416 4.748 4.320 0.020 0.000 0.263 206 K C 0.451 177.011 176.600 -0.068 0.000 0.965 206 K CA -0.789 55.474 56.287 -0.040 0.000 0.868 206 K CB 1.345 33.822 32.500 -0.040 0.000 1.083 206 K HN 0.864 nan 8.250 nan 0.000 0.443 207 T N -0.657 113.854 114.554 -0.072 0.000 2.903 207 T HA 0.211 4.573 4.350 0.020 0.000 0.314 207 T C 0.693 175.335 174.700 -0.097 0.000 1.078 207 T CA -0.780 61.261 62.100 -0.099 0.000 1.114 207 T CB 0.896 69.688 68.868 -0.126 0.000 0.987 207 T HN 0.640 nan 8.240 nan 0.000 0.548 208 G N 0.087 108.827 108.800 -0.100 0.000 2.601 208 G HA2 0.558 4.530 3.960 0.020 0.000 0.317 208 G HA3 0.558 4.530 3.960 0.020 0.000 0.317 208 G C -0.723 174.105 174.900 -0.120 0.000 1.246 208 G CA -0.794 44.284 45.100 -0.035 0.000 1.012 208 G HN 0.848 nan 8.290 nan 0.000 0.494 209 H N 0.000 119.080 119.070 0.017 0.000 2.539 209 H HA 0.000 4.568 4.556 0.019 0.000 0.296 209 H CA 0.000 56.056 56.048 0.014 0.000 1.023 209 H CB 0.000 29.770 29.762 0.014 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496