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 3cqp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGCTSAG PHFNPLSRKH GGPKXEERHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLACGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.756 174.700 0.093 0.000 1.109 2 T CA 0.000 62.136 62.100 0.061 0.000 1.349 2 T CB 0.000 68.894 68.868 0.043 0.000 0.612 3 K N 1.089 121.541 120.400 0.087 0.000 2.316 3 K HA 0.916 5.236 4.320 -0.000 0.000 0.251 3 K C -0.657 175.991 176.600 0.080 0.000 0.934 3 K CA -0.911 55.446 56.287 0.118 0.000 0.802 3 K CB 2.502 35.075 32.500 0.122 0.000 1.171 3 K HN 0.746 nan 8.250 nan 0.000 0.426 4 A N 1.316 124.203 122.820 0.112 0.000 2.532 4 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 4 A C -1.627 176.050 177.584 0.156 0.000 1.143 4 A CA -0.745 51.333 52.037 0.069 0.000 0.728 4 A CB 2.029 20.981 19.000 -0.080 0.000 1.317 4 A HN 0.421 nan 8.150 nan 0.000 0.414 5 V N -0.925 119.057 119.914 0.114 0.000 3.120 5 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 5 V C -1.550 174.610 176.094 0.110 0.000 1.238 5 V CA -0.321 62.045 62.300 0.111 0.000 1.008 5 V CB 1.766 33.590 31.823 0.002 0.000 1.064 5 V HN 1.684 nan 8.190 nan 0.000 0.434 6 C N 5.565 124.942 119.300 0.128 0.000 2.481 6 C HA 0.752 5.212 4.460 -0.000 0.000 0.324 6 C C -0.654 174.359 174.990 0.038 0.000 1.170 6 C CA -0.373 58.703 59.018 0.097 0.000 1.361 6 C CB 0.832 28.691 27.740 0.198 0.000 1.977 6 C HN 0.805 nan 8.230 nan 0.000 0.459 7 V N 7.832 127.754 119.914 0.014 0.000 2.368 7 V HA 0.269 4.389 4.120 -0.000 0.000 0.266 7 V C 0.257 176.353 176.094 0.004 0.000 1.045 7 V CA -0.033 62.267 62.300 -0.000 0.000 0.899 7 V CB 0.846 32.664 31.823 -0.008 0.000 1.006 7 V HN 0.734 nan 8.190 nan 0.000 0.470 8 L N 7.357 128.585 121.223 0.008 0.000 2.313 8 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 8 L C 0.325 177.189 176.870 -0.011 0.000 1.092 8 L CA 0.121 54.964 54.840 0.006 0.000 0.831 8 L CB 0.328 42.402 42.059 0.027 0.000 1.159 8 L HN 0.734 nan 8.230 nan 0.000 0.442 9 K N 2.156 122.546 120.400 -0.018 0.000 2.533 9 K HA 0.945 5.265 4.320 -0.000 0.000 0.272 9 K C -0.705 175.878 176.600 -0.027 0.000 0.985 9 K CA -0.979 55.295 56.287 -0.022 0.000 0.876 9 K CB 2.476 34.965 32.500 -0.018 0.000 1.452 9 K HN 0.507 nan 8.250 nan 0.000 0.439 10 G N 0.124 108.909 108.800 -0.026 0.000 2.645 10 G HA2 0.282 4.242 3.960 -0.000 0.000 0.292 10 G HA3 0.282 4.242 3.960 -0.000 0.000 0.292 10 G C -1.700 173.188 174.900 -0.020 0.000 1.415 10 G CA -0.726 44.358 45.100 -0.026 0.000 0.785 10 G HN 0.529 nan 8.290 nan 0.000 0.483 11 D N 0.933 121.322 120.400 -0.018 0.000 2.483 11 D HA 0.530 5.170 4.640 -0.000 0.000 0.220 11 D C 0.653 176.946 176.300 -0.012 0.000 1.173 11 D CA 1.211 55.203 54.000 -0.013 0.000 0.964 11 D CB 0.660 41.453 40.800 -0.011 0.000 1.046 11 D HN 0.994 nan 8.370 nan 0.000 0.517 12 G N 2.479 111.272 108.800 -0.012 0.000 2.356 12 G HA2 0.036 3.996 3.960 -0.000 0.000 0.300 12 G HA3 0.036 3.996 3.960 -0.000 0.000 0.300 12 G C -2.254 172.637 174.900 -0.016 0.000 1.331 12 G CA -0.748 44.345 45.100 -0.012 0.000 0.905 12 G HN 0.090 nan 8.290 nan 0.000 0.587 13 P HA 0.203 nan 4.420 nan 0.000 0.240 13 P C 0.649 177.932 177.300 -0.029 0.000 1.190 13 P CA 0.256 63.344 63.100 -0.020 0.000 0.781 13 P CB 0.331 32.021 31.700 -0.016 0.000 0.931 14 V N 2.696 122.588 119.914 -0.036 0.000 2.521 14 V HA 0.122 4.242 4.120 -0.000 0.000 0.286 14 V C 0.410 176.478 176.094 -0.042 0.000 1.034 14 V CA 0.374 62.643 62.300 -0.052 0.000 1.045 14 V CB 0.014 31.796 31.823 -0.068 0.000 0.974 14 V HN 0.339 nan 8.190 nan 0.000 0.480 15 Q N 3.721 123.494 119.800 -0.044 0.000 2.472 15 Q HA 0.828 5.168 4.340 -0.000 0.000 0.281 15 Q C -0.606 175.373 176.000 -0.035 0.000 0.997 15 Q CA -0.803 54.980 55.803 -0.033 0.000 0.828 15 Q CB 2.489 31.211 28.738 -0.027 0.000 1.443 15 Q HN 0.832 nan 8.270 nan 0.000 0.390 16 G N 0.682 109.466 108.800 -0.027 0.000 2.495 16 G HA2 0.604 4.564 3.960 -0.000 0.000 0.294 16 G HA3 0.604 4.564 3.960 -0.000 0.000 0.294 16 G C -1.829 173.053 174.900 -0.029 0.000 1.397 16 G CA -0.852 44.230 45.100 -0.032 0.000 0.790 16 G HN 0.571 nan 8.290 nan 0.000 0.486 17 I N 0.816 121.357 120.570 -0.047 0.000 2.499 17 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 17 I C -0.917 175.125 176.117 -0.124 0.000 1.048 17 I CA -0.769 60.491 61.300 -0.067 0.000 1.062 17 I CB 2.045 40.003 38.000 -0.070 0.000 1.238 17 I HN 0.159 nan 8.210 nan 0.000 0.426 18 I N 5.657 126.146 120.570 -0.136 0.000 2.436 18 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 18 I C -0.431 175.420 176.117 -0.442 0.000 1.010 18 I CA -0.598 60.535 61.300 -0.279 0.000 1.098 18 I CB 1.705 39.621 38.000 -0.141 0.000 1.266 18 I HN 0.545 nan 8.210 nan 0.000 0.434 19 N N 5.741 123.937 118.700 -0.840 0.000 2.466 19 N HA 0.602 5.342 4.740 -0.000 0.000 0.294 19 N C -1.230 173.666 175.510 -1.023 0.000 1.129 19 N CA -0.266 52.188 53.050 -0.995 0.000 0.931 19 N CB 2.177 39.569 38.487 -1.824 0.000 1.193 19 N HN 0.227 nan 8.380 nan 0.000 0.500 20 F N 0.098 119.829 119.950 -0.365 0.000 2.540 20 F HA 0.376 4.903 4.527 0.000 0.000 0.317 20 F C 0.338 176.211 175.800 0.121 0.000 1.104 20 F CA -0.744 57.231 58.000 -0.042 0.000 0.913 20 F CB 2.102 41.093 39.000 -0.015 0.000 1.170 20 F HN 0.343 nan 8.300 nan 0.000 0.450 21 E N 2.248 122.727 120.200 0.465 0.000 2.304 21 E HA 0.322 4.672 4.350 -0.000 0.000 0.277 21 E C -1.844 174.908 176.600 0.254 0.000 0.898 21 E CA -0.685 55.933 56.400 0.364 0.000 0.764 21 E CB 2.071 32.039 29.700 0.446 0.000 1.216 21 E HN 0.722 nan 8.360 nan 0.000 0.419 22 Q N 4.236 124.142 119.800 0.177 0.000 2.303 22 Q HA 0.286 4.626 4.340 -0.000 0.000 0.267 22 Q C -0.310 175.745 176.000 0.091 0.000 1.011 22 Q CA -0.411 55.468 55.803 0.127 0.000 0.740 22 Q CB 1.214 30.021 28.738 0.115 0.000 1.250 22 Q HN 0.562 nan 8.270 nan 0.000 0.458 23 K N 1.747 122.191 120.400 0.074 0.000 2.305 23 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 23 K C -0.429 176.196 176.600 0.042 0.000 1.047 23 K CA 0.807 57.126 56.287 0.053 0.000 0.976 23 K CB 0.431 32.955 32.500 0.040 0.000 0.765 23 K HN 0.457 nan 8.250 nan 0.000 0.474 24 E N 0.252 120.478 120.200 0.042 0.000 2.317 24 E HA 0.114 4.464 4.350 -0.000 0.000 0.270 24 E C -1.135 175.486 176.600 0.034 0.000 0.885 24 E CA -0.655 55.765 56.400 0.033 0.000 0.760 24 E CB 1.800 31.516 29.700 0.026 0.000 1.227 24 E HN 0.042 nan 8.360 nan 0.000 0.434 25 S N 2.884 118.600 115.700 0.025 0.000 2.546 25 S HA 0.005 4.475 4.470 -0.000 0.000 0.290 25 S C 0.456 175.067 174.600 0.019 0.000 1.290 25 S CA -0.232 57.980 58.200 0.021 0.000 1.069 25 S CB -0.021 63.187 63.200 0.013 0.000 0.846 25 S HN 0.669 nan 8.310 nan 0.000 0.495 26 N N 0.425 119.138 118.700 0.020 0.000 2.863 26 N HA -0.134 4.606 4.740 -0.000 0.000 0.245 26 N C 0.507 176.034 175.510 0.028 0.000 1.001 26 N CA 1.313 54.372 53.050 0.015 0.000 0.901 26 N CB -1.740 36.743 38.487 -0.007 0.000 1.124 26 N HN 0.957 nan 8.380 nan 0.000 0.582 27 G N 0.770 109.593 108.800 0.038 0.000 2.580 27 G HA2 0.491 4.451 3.960 -0.000 0.000 0.278 27 G HA3 0.491 4.451 3.960 -0.000 0.000 0.278 27 G C -2.426 172.511 174.900 0.063 0.000 1.212 27 G CA -0.618 44.509 45.100 0.045 0.000 0.939 27 G HN -0.058 nan 8.290 nan 0.000 0.513 28 P HA 0.229 nan 4.420 nan 0.000 0.269 28 P C -0.504 176.861 177.300 0.107 0.000 1.215 28 P CA -0.319 62.830 63.100 0.081 0.000 0.780 28 P CB 1.033 32.773 31.700 0.066 0.000 0.898 29 V N 3.566 123.564 119.914 0.140 0.000 2.384 29 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 29 V C 0.434 176.653 176.094 0.208 0.000 1.020 29 V CA -0.580 61.836 62.300 0.193 0.000 0.850 29 V CB 1.029 32.996 31.823 0.240 0.000 0.987 29 V HN 0.414 nan 8.190 nan 0.000 0.436 30 K N 3.529 124.067 120.400 0.231 0.000 2.297 30 K HA 0.559 4.879 4.320 -0.000 0.000 0.286 30 K C -0.906 175.910 176.600 0.361 0.000 1.053 30 K CA -0.304 56.137 56.287 0.256 0.000 0.940 30 K CB 1.522 34.134 32.500 0.187 0.000 1.019 30 K HN 0.468 nan 8.250 nan 0.000 0.475 31 V N 4.366 124.433 119.914 0.256 0.000 2.407 31 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 31 V C -0.986 175.210 176.094 0.170 0.000 1.018 31 V CA -0.831 61.473 62.300 0.006 0.000 0.842 31 V CB 0.333 32.119 31.823 -0.062 0.000 0.996 31 V HN 0.919 nan 8.190 nan 0.000 0.426 32 W N 3.751 124.932 121.300 -0.199 0.000 3.167 32 W HA 0.937 5.597 4.660 -0.000 0.000 0.324 32 W C -0.118 176.330 176.519 -0.119 0.000 1.230 32 W CA -0.033 57.238 57.345 -0.123 0.000 1.184 32 W CB 1.367 30.781 29.460 -0.077 0.000 1.414 32 W HN 0.972 nan 8.180 nan 0.000 0.551 33 G N 1.012 109.795 108.800 -0.029 0.000 2.441 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.222 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.222 33 G C -1.069 173.803 174.900 -0.047 0.000 1.254 33 G CA -0.217 44.817 45.100 -0.110 0.000 0.959 33 G HN 1.599 nan 8.290 nan 0.000 0.474 34 S N -1.181 114.476 115.700 -0.071 0.000 2.556 34 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 34 S C -1.184 173.371 174.600 -0.075 0.000 1.135 34 S CA -0.768 57.392 58.200 -0.066 0.000 0.858 34 S CB 2.007 65.186 63.200 -0.036 0.000 1.114 34 S HN 1.081 nan 8.310 nan 0.000 0.468 35 I N 1.491 122.009 120.570 -0.087 0.000 2.619 35 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 35 I C -0.502 175.565 176.117 -0.083 0.000 1.100 35 I CA -0.715 60.535 61.300 -0.084 0.000 1.043 35 I CB 2.426 40.360 38.000 -0.110 0.000 1.239 35 I HN 0.909 nan 8.210 nan 0.000 0.420 36 K N 2.840 123.198 120.400 -0.070 0.000 2.378 36 K HA 0.841 5.161 4.320 -0.000 0.000 0.244 36 K C 0.498 177.056 176.600 -0.069 0.000 1.039 36 K CA -0.292 55.957 56.287 -0.064 0.000 0.863 36 K CB 2.097 34.572 32.500 -0.042 0.000 1.326 36 K HN 0.777 nan 8.250 nan 0.000 0.460 37 G N 0.019 108.784 108.800 -0.058 0.000 2.176 37 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 37 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 37 G C -0.219 174.640 174.900 -0.069 0.000 0.979 37 G CA 0.258 45.327 45.100 -0.052 0.000 0.641 37 G HN 0.356 nan 8.290 nan 0.000 0.530 38 L N 1.644 122.802 121.223 -0.108 0.000 2.399 38 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 38 L C 1.503 178.366 176.870 -0.012 0.000 1.114 38 L CA -0.267 54.469 54.840 -0.172 0.000 0.804 38 L CB 1.059 42.869 42.059 -0.415 0.000 1.146 38 L HN 0.333 nan 8.230 nan 0.000 0.451 39 T N -1.731 112.892 114.554 0.114 0.000 2.918 39 T HA 0.111 4.461 4.350 -0.000 0.000 0.302 39 T C 0.005 174.852 174.700 0.244 0.000 1.045 39 T CA -0.788 61.416 62.100 0.172 0.000 1.114 39 T CB 0.945 69.916 68.868 0.171 0.000 0.965 39 T HN 0.632 nan 8.240 nan 0.000 0.540 40 E N 1.029 121.301 120.200 0.121 0.000 2.465 40 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 40 E C 0.789 177.433 176.600 0.075 0.000 0.980 40 E CA 0.803 57.257 56.400 0.089 0.000 0.927 40 E CB -0.509 29.217 29.700 0.044 0.000 0.934 40 E HN 1.119 nan 8.360 nan 0.000 0.459 41 G N 2.640 111.481 108.800 0.067 0.000 2.318 41 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.367 41 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.367 41 G C -0.987 173.898 174.900 -0.024 0.000 1.260 41 G CA -0.586 44.511 45.100 -0.004 0.000 1.055 41 G HN 0.550 nan 8.290 nan 0.000 0.484 42 L N 1.397 122.551 121.223 -0.115 0.000 2.349 42 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 42 L C 0.132 176.825 176.870 -0.294 0.000 1.115 42 L CA -0.575 54.205 54.840 -0.100 0.000 0.820 42 L CB 0.964 42.993 42.059 -0.050 0.000 1.135 42 L HN 0.530 nan 8.230 nan 0.000 0.445 43 H N 1.731 120.817 119.070 0.027 0.000 2.689 43 H HA 0.210 4.766 4.556 -0.000 0.000 0.346 43 H C 0.016 175.393 175.328 0.082 0.000 1.037 43 H CA -0.674 55.411 56.048 0.063 0.000 1.234 43 H CB 2.018 31.807 29.762 0.045 0.000 1.572 43 H HN 0.771 nan 8.280 nan 0.000 0.524 44 G N 1.915 110.842 108.800 0.212 0.000 2.321 44 G HA2 0.124 4.084 3.960 -0.000 0.000 0.237 44 G HA3 0.124 4.084 3.960 -0.000 0.000 0.237 44 G C -0.892 174.036 174.900 0.047 0.000 1.282 44 G CA 0.188 45.337 45.100 0.083 0.000 0.886 44 G HN 0.376 nan 8.290 nan 0.000 0.528 45 F N 2.778 122.413 119.950 -0.524 0.000 2.659 45 F HA 0.490 5.017 4.527 0.000 0.000 0.342 45 F C -0.425 175.106 175.800 -0.447 0.000 1.168 45 F CA -1.076 56.743 58.000 -0.302 0.000 1.003 45 F CB 1.184 40.123 39.000 -0.102 0.000 1.267 45 F HN 0.621 nan 8.300 nan 0.000 0.463 46 H N 2.728 121.779 119.070 -0.031 0.000 2.895 46 H HA 0.639 5.195 4.556 0.000 0.000 0.373 46 H C -1.183 174.099 175.328 -0.077 0.000 1.174 46 H CA -1.343 54.622 56.048 -0.139 0.000 1.144 46 H CB 2.009 31.541 29.762 -0.384 0.000 1.793 46 H HN 0.204 nan 8.280 nan 0.000 0.551 47 V N 3.007 122.949 119.914 0.046 0.000 2.432 47 V HA 0.097 4.217 4.120 -0.000 0.000 0.271 47 V C 0.273 176.432 176.094 0.110 0.000 1.046 47 V CA -0.328 62.014 62.300 0.070 0.000 0.945 47 V CB 0.041 31.886 31.823 0.036 0.000 0.992 47 V HN 0.728 nan 8.190 nan 0.000 0.471 48 H N 2.761 121.845 119.070 0.024 0.000 2.496 48 H HA 0.221 4.777 4.556 -0.000 0.000 0.342 48 H C 0.888 176.165 175.328 -0.086 0.000 1.170 48 H CA -0.414 55.663 56.048 0.048 0.000 1.274 48 H CB 2.196 32.015 29.762 0.094 0.000 1.538 48 H HN 0.752 nan 8.280 nan 0.000 0.542 49 E N 1.916 122.061 120.200 -0.092 0.000 2.077 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 49 E C -0.452 175.768 176.600 -0.633 0.000 0.989 49 E CA 1.112 57.236 56.400 -0.460 0.000 0.800 49 E CB 0.259 29.486 29.700 -0.789 0.000 0.746 49 E HN 0.252 nan 8.360 nan 0.000 0.452 50 F N -0.882 119.075 119.950 0.012 0.000 2.450 50 F HA 0.426 4.953 4.527 -0.000 0.000 0.332 50 F C 0.979 176.755 175.800 -0.039 0.000 1.093 50 F CA -0.712 57.273 58.000 -0.025 0.000 1.003 50 F CB 1.787 40.787 39.000 -0.001 0.000 1.151 50 F HN -0.148 nan 8.300 nan 0.000 0.474 51 G N 1.017 109.889 108.800 0.120 0.000 3.709 51 G HA2 0.085 4.045 3.960 -0.000 0.000 0.272 51 G HA3 0.085 4.045 3.960 -0.000 0.000 0.272 51 G C -0.791 174.139 174.900 0.050 0.000 1.259 51 G CA -0.119 45.004 45.100 0.039 0.000 1.512 51 G HN 0.492 nan 8.290 nan 0.000 0.625 52 D N 0.265 120.716 120.400 0.084 0.000 2.414 52 D HA 0.112 4.752 4.640 -0.000 0.000 0.232 52 D C 0.162 176.474 176.300 0.020 0.000 1.070 52 D CA -0.547 53.476 54.000 0.037 0.000 0.839 52 D CB 0.697 41.506 40.800 0.015 0.000 1.079 52 D HN 0.190 nan 8.370 nan 0.000 0.521 53 N N 2.483 121.183 118.700 0.000 0.000 2.238 53 N HA -0.059 4.681 4.740 -0.000 0.000 0.222 53 N C 0.971 176.473 175.510 -0.013 0.000 1.133 53 N CA 0.078 53.122 53.050 -0.009 0.000 0.854 53 N CB 0.535 39.014 38.487 -0.014 0.000 1.041 53 N HN 0.420 nan 8.380 nan 0.000 0.510 54 T N -2.678 111.866 114.554 -0.016 0.000 3.007 54 T HA 0.056 4.406 4.350 -0.000 0.000 0.270 54 T C 0.952 175.641 174.700 -0.018 0.000 1.107 54 T CA 0.697 62.785 62.100 -0.020 0.000 1.118 54 T CB 0.038 68.889 68.868 -0.028 0.000 0.889 54 T HN 0.170 nan 8.240 nan 0.000 0.506 55 A N 0.212 123.023 122.820 -0.016 0.000 3.176 55 A HA 0.736 5.056 4.320 -0.000 0.000 0.265 55 A C 1.022 178.599 177.584 -0.011 0.000 0.936 55 A CA -0.130 51.899 52.037 -0.013 0.000 1.033 55 A CB -0.421 18.571 19.000 -0.013 0.000 1.158 55 A HN 1.111 nan 8.150 nan 0.000 0.485 56 G N -0.409 108.383 108.800 -0.014 0.000 2.578 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.275 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.275 56 G C 1.117 176.003 174.900 -0.024 0.000 1.271 56 G CA 0.096 45.184 45.100 -0.019 0.000 0.941 56 G HN 1.031 nan 8.290 nan 0.000 0.564 57 C N 0.031 119.307 119.300 -0.039 0.000 2.419 57 C HA 0.049 4.509 4.460 -0.000 0.000 0.283 57 C C 3.147 178.107 174.990 -0.049 0.000 1.373 57 C CA 1.837 60.815 59.018 -0.067 0.000 1.781 57 C CB -1.684 25.993 27.740 -0.104 0.000 1.886 57 C HN 0.836 nan 8.230 nan 0.000 0.520 58 T N 1.462 116.007 114.554 -0.015 0.000 2.788 58 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 58 T C 1.880 176.606 174.700 0.042 0.000 1.044 58 T CA 1.935 64.045 62.100 0.016 0.000 1.139 58 T CB -0.330 68.548 68.868 0.017 0.000 0.867 58 T HN 0.777 nan 8.240 nan 0.000 0.454 59 S N 1.457 117.174 115.700 0.029 0.000 2.603 59 S HA 0.257 4.727 4.470 -0.000 0.000 0.229 59 S C 2.134 176.803 174.600 0.115 0.000 0.972 59 S CA 0.431 58.656 58.200 0.041 0.000 0.935 59 S CB -0.353 62.845 63.200 -0.003 0.000 0.769 59 S HN 0.484 nan 8.310 nan 0.000 0.536 60 A N 1.536 124.430 122.820 0.124 0.000 2.172 60 A HA 0.466 4.786 4.320 -0.000 0.000 0.216 60 A C 1.641 179.446 177.584 0.368 0.000 1.154 60 A CA 0.743 52.901 52.037 0.201 0.000 0.701 60 A CB -1.328 17.705 19.000 0.055 0.000 0.789 60 A HN 1.365 nan 8.150 nan 0.000 0.465 61 G N -0.785 108.229 108.800 0.357 0.000 2.598 61 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 61 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 61 G C -2.371 172.737 174.900 0.347 0.000 1.302 61 G CA -0.156 45.175 45.100 0.384 0.000 0.903 61 G HN 0.517 nan 8.290 nan 0.000 0.575 62 P HA 0.250 nan 4.420 nan 0.000 0.279 62 P C -0.043 177.176 177.300 -0.136 0.000 1.282 62 P CA -0.354 62.744 63.100 -0.004 0.000 0.788 62 P CB 0.194 31.825 31.700 -0.115 0.000 1.139 63 H N -1.048 117.718 119.070 -0.508 0.000 2.972 63 H HA -0.004 4.552 4.556 -0.000 0.000 0.343 63 H C 0.147 175.275 175.328 -0.332 0.000 1.054 63 H CA -0.647 55.075 56.048 -0.542 0.000 1.412 63 H CB -0.099 29.401 29.762 -0.437 0.000 1.385 63 H HN 0.287 nan 8.280 nan 0.000 0.600 64 F N 3.497 123.317 119.950 -0.217 0.000 2.571 64 F HA -0.042 4.485 4.527 -0.000 0.000 0.390 64 F C 0.239 175.919 175.800 -0.200 0.000 1.043 64 F CA -0.362 57.506 58.000 -0.220 0.000 1.164 64 F CB -0.121 38.775 39.000 -0.173 0.000 1.049 64 F HN 0.497 nan 8.300 nan 0.000 0.552 65 N N 7.794 126.207 118.700 -0.478 0.000 2.651 65 N HA 0.298 5.038 4.740 -0.000 0.000 0.277 65 N C -2.123 173.152 175.510 -0.392 0.000 1.787 65 N CA -1.324 51.463 53.050 -0.438 0.000 0.818 65 N CB 0.461 38.721 38.487 -0.378 0.000 1.316 65 N HN 0.260 nan 8.380 nan 0.000 0.503 66 P HA -0.051 nan 4.420 nan 0.000 0.222 66 P C 0.803 178.002 177.300 -0.168 0.000 1.147 66 P CA 0.775 63.689 63.100 -0.309 0.000 0.790 66 P CB 0.559 32.053 31.700 -0.343 0.000 0.780 67 L N -1.074 120.035 121.223 -0.190 0.000 2.607 67 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 67 L C 0.432 177.268 176.870 -0.056 0.000 1.123 67 L CA -0.048 54.740 54.840 -0.087 0.000 0.890 67 L CB -0.533 41.483 42.059 -0.071 0.000 1.103 67 L HN -0.175 nan 8.230 nan 0.000 0.468 68 S N 0.934 116.596 115.700 -0.063 0.000 3.706 68 S HA -0.140 4.330 4.470 -0.000 0.000 0.363 68 S C 0.384 174.989 174.600 0.007 0.000 0.999 68 S CA 0.491 58.677 58.200 -0.024 0.000 1.143 68 S CB -1.234 61.954 63.200 -0.019 0.000 0.902 68 S HN 0.400 nan 8.310 nan 0.000 0.476 69 R N 0.752 121.274 120.500 0.037 0.000 2.608 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.255 69 R C 0.524 176.865 176.300 0.067 0.000 1.086 69 R CA -0.769 55.346 56.100 0.026 0.000 1.125 69 R CB 0.380 30.666 30.300 -0.023 0.000 1.193 69 R HN 0.077 nan 8.270 nan 0.000 0.553 70 K N 0.930 121.303 120.400 -0.044 0.000 2.107 70 K HA 0.136 4.456 4.320 -0.000 0.000 0.251 70 K C 0.069 176.401 176.600 -0.446 0.000 1.012 70 K CA -0.532 55.697 56.287 -0.096 0.000 0.920 70 K CB 0.344 32.808 32.500 -0.060 0.000 1.033 70 K HN 0.516 nan 8.250 nan 0.000 0.478 71 H N -0.851 117.853 119.070 -0.610 0.000 2.897 71 H HA 0.307 4.863 4.556 -0.000 0.000 0.347 71 H C 0.464 175.593 175.328 -0.331 0.000 1.068 71 H CA 1.541 57.157 56.048 -0.720 0.000 1.426 71 H CB 0.474 30.064 29.762 -0.288 0.000 1.410 71 H HN 0.696 nan 8.280 nan 0.000 0.597 72 G N 1.040 109.293 108.800 -0.912 0.000 2.791 72 G HA2 0.473 4.433 3.960 -0.000 0.000 0.158 72 G HA3 0.473 4.433 3.960 -0.000 0.000 0.158 72 G C 0.213 174.810 174.900 -0.504 0.000 1.193 72 G CA -0.099 44.686 45.100 -0.526 0.000 1.032 72 G HN 1.088 nan 8.290 nan 0.000 0.557 73 G N -0.905 107.751 108.800 -0.239 0.000 4.040 73 G HA2 0.194 4.154 3.960 -0.000 0.000 0.192 73 G HA3 0.194 4.154 3.960 -0.000 0.000 0.192 73 G C -2.638 172.232 174.900 -0.051 0.000 0.963 73 G CA 0.502 45.531 45.100 -0.118 0.000 0.886 73 G HN 0.721 nan 8.290 nan 0.000 0.333 74 P HA 0.296 nan 4.420 nan 0.000 0.269 74 P C 0.209 177.496 177.300 -0.021 0.000 1.215 74 P CA -0.106 62.982 63.100 -0.021 0.000 0.780 74 P CB 0.638 32.326 31.700 -0.020 0.000 0.898 78 E N 2.367 122.526 120.200 -0.069 0.000 2.502 78 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 78 E C -0.623 175.890 176.600 -0.145 0.000 0.974 78 E CA 0.576 56.924 56.400 -0.087 0.000 0.936 78 E CB 0.524 30.177 29.700 -0.078 0.000 0.926 78 E HN 0.460 nan 8.360 nan 0.000 0.459 79 R N 2.465 122.868 120.500 -0.160 0.000 2.716 79 R HA 0.327 4.667 4.340 -0.000 0.000 0.271 79 R C -1.093 175.096 176.300 -0.185 0.000 1.028 79 R CA -0.942 55.014 56.100 -0.240 0.000 0.883 79 R CB 0.498 30.691 30.300 -0.179 0.000 1.250 79 R HN 0.529 nan 8.270 nan 0.000 0.465 80 H N 0.091 119.093 119.070 -0.114 0.000 2.707 80 H HA 0.063 4.619 4.556 -0.000 0.000 0.359 80 H C 1.157 176.378 175.328 -0.178 0.000 1.113 80 H CA -0.487 55.483 56.048 -0.132 0.000 1.422 80 H CB 1.518 31.265 29.762 -0.025 0.000 1.443 80 H HN 0.298 nan 8.280 nan 0.000 0.591 81 V N 2.878 122.672 119.914 -0.199 0.000 2.380 81 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 81 V C 2.295 178.358 176.094 -0.051 0.000 1.063 81 V CA 2.372 64.506 62.300 -0.276 0.000 1.055 81 V CB -0.694 30.709 31.823 -0.700 0.000 0.657 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.750 108.062 108.800 0.021 0.000 2.956 82 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.207 82 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.207 82 G C 0.136 175.080 174.900 0.074 0.000 1.162 82 G CA -0.076 45.084 45.100 0.101 0.000 0.796 82 G HN 0.451 nan 8.290 nan 0.000 0.527 83 D N 0.840 121.290 120.400 0.083 0.000 2.402 83 D HA 0.206 4.846 4.640 -0.000 0.000 0.235 83 D C 0.978 177.348 176.300 0.118 0.000 1.226 83 D CA 0.016 54.087 54.000 0.117 0.000 0.918 83 D CB 1.075 41.857 40.800 -0.030 0.000 1.043 83 D HN 0.129 nan 8.370 nan 0.000 0.506 84 L N 2.476 123.795 121.223 0.161 0.000 2.872 84 L HA 0.257 4.597 4.340 -0.000 0.000 0.245 84 L C 1.042 178.037 176.870 0.208 0.000 1.211 84 L CA -0.325 54.614 54.840 0.164 0.000 1.013 84 L CB -0.242 41.903 42.059 0.143 0.000 1.326 84 L HN 0.294 nan 8.230 nan 0.000 0.525 85 R N -0.112 120.495 120.500 0.179 0.000 3.982 85 R HA -0.198 4.142 4.340 -0.000 0.000 0.360 85 R C -0.123 176.265 176.300 0.146 0.000 0.241 85 R CA 1.482 57.674 56.100 0.153 0.000 1.177 85 R CB -0.799 29.562 30.300 0.103 0.000 1.024 85 R HN 0.287 nan 8.270 nan 0.000 0.550 86 N N 0.422 119.188 118.700 0.110 0.000 2.272 86 N HA 0.472 5.212 4.740 -0.000 0.000 0.305 86 N C -0.941 174.569 175.510 0.001 0.000 1.103 86 N CA -0.137 52.959 53.050 0.076 0.000 0.791 86 N CB 2.293 40.814 38.487 0.055 0.000 1.356 86 N HN 0.348 nan 8.380 nan 0.000 0.486 87 V N -1.027 118.843 119.914 -0.072 0.000 2.837 87 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 87 V C 0.154 176.226 176.094 -0.037 0.000 1.059 87 V CA -0.255 61.936 62.300 -0.181 0.000 1.004 87 V CB 1.445 33.005 31.823 -0.438 0.000 1.045 87 V HN 0.559 nan 8.190 nan 0.000 0.465 88 T N 3.399 117.926 114.554 -0.044 0.000 2.791 88 T HA 0.741 5.091 4.350 -0.000 0.000 0.288 88 T C 0.007 174.715 174.700 0.015 0.000 0.999 88 T CA 0.133 62.238 62.100 0.009 0.000 0.952 88 T CB 1.049 69.913 68.868 -0.007 0.000 0.938 88 T HN 1.305 nan 8.240 nan 0.000 0.444 89 A N 3.558 126.426 122.820 0.079 0.000 2.301 89 A HA 0.652 4.972 4.320 -0.000 0.000 0.312 89 A C 0.295 177.904 177.584 0.041 0.000 1.182 89 A CA -0.884 51.184 52.037 0.051 0.000 0.826 89 A CB 0.341 19.392 19.000 0.084 0.000 1.134 89 A HN 0.853 nan 8.150 nan 0.000 0.501 90 D N 1.298 121.707 120.400 0.015 0.000 2.478 90 D HA 0.182 4.822 4.640 -0.000 0.000 0.269 90 D C 0.867 177.177 176.300 0.016 0.000 1.232 90 D CA -0.498 53.509 54.000 0.012 0.000 1.059 90 D CB 0.420 41.221 40.800 0.001 0.000 1.104 90 D HN 0.291 nan 8.370 nan 0.000 0.566 91 K N -0.760 119.647 120.400 0.012 0.000 2.209 91 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 91 K C 0.699 177.304 176.600 0.009 0.000 1.048 91 K CA 1.401 57.696 56.287 0.012 0.000 0.940 91 K CB -0.304 32.201 32.500 0.008 0.000 0.729 91 K HN 0.365 nan 8.250 nan 0.000 0.451 92 D N -0.993 119.410 120.400 0.004 0.000 2.349 92 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 92 D C 0.759 177.056 176.300 -0.004 0.000 1.029 92 D CA 0.976 54.976 54.000 -0.000 0.000 0.879 92 D CB 0.381 41.179 40.800 -0.004 0.000 0.906 92 D HN 0.423 nan 8.370 nan 0.000 0.528 93 G N 0.554 109.353 108.800 -0.001 0.000 2.141 93 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 93 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 93 G C 0.217 175.096 174.900 -0.036 0.000 0.982 93 G CA 0.040 45.133 45.100 -0.012 0.000 0.662 93 G HN 0.271 nan 8.290 nan 0.000 0.527 94 V N 0.871 120.768 119.914 -0.028 0.000 2.370 94 V HA 0.751 4.871 4.120 -0.000 0.000 0.279 94 V C 0.643 176.711 176.094 -0.045 0.000 1.029 94 V CA -0.146 62.130 62.300 -0.040 0.000 0.870 94 V CB 1.529 33.335 31.823 -0.028 0.000 0.984 94 V HN 1.113 nan 8.190 nan 0.000 0.451 95 A N 4.022 126.799 122.820 -0.072 0.000 2.253 95 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 95 A C -0.237 177.292 177.584 -0.092 0.000 1.327 95 A CA -0.603 51.381 52.037 -0.087 0.000 0.917 95 A CB 0.126 19.046 19.000 -0.134 0.000 1.162 95 A HN 0.779 nan 8.150 nan 0.000 0.535 96 D N 2.490 122.850 120.400 -0.066 0.000 2.316 96 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 96 D C -0.537 175.724 176.300 -0.065 0.000 1.171 96 D CA 0.302 54.273 54.000 -0.049 0.000 0.856 96 D CB 1.734 42.521 40.800 -0.023 0.000 1.090 96 D HN 0.194 nan 8.370 nan 0.000 0.476 97 V N 1.903 121.775 119.914 -0.069 0.000 2.417 97 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 97 V C 0.208 176.319 176.094 0.028 0.000 1.024 97 V CA -0.432 61.813 62.300 -0.092 0.000 0.861 97 V CB 1.716 33.406 31.823 -0.222 0.000 0.985 97 V HN 0.467 nan 8.190 nan 0.000 0.436 98 S N 5.865 121.586 115.700 0.034 0.000 2.609 98 S HA 0.680 5.150 4.470 -0.000 0.000 0.250 98 S C -0.861 173.776 174.600 0.063 0.000 1.112 98 S CA -0.533 57.721 58.200 0.091 0.000 1.102 98 S CB 0.413 63.648 63.200 0.057 0.000 1.124 98 S HN 0.729 nan 8.310 nan 0.000 0.460 99 I N 0.763 121.391 120.570 0.097 0.000 3.145 99 I HA 0.799 4.969 4.170 -0.000 0.000 0.313 99 I C -0.884 175.297 176.117 0.107 0.000 1.122 99 I CA -0.920 60.434 61.300 0.090 0.000 0.987 99 I CB 2.192 40.258 38.000 0.110 0.000 1.236 99 I HN 0.515 nan 8.210 nan 0.000 0.453 100 E N 1.663 121.919 120.200 0.093 0.000 2.263 100 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 100 E C -2.034 174.626 176.600 0.100 0.000 0.884 100 E CA -0.489 55.970 56.400 0.098 0.000 0.766 100 E CB 2.121 31.860 29.700 0.067 0.000 1.196 100 E HN 0.789 nan 8.360 nan 0.000 0.416 101 D N 1.550 122.023 120.400 0.121 0.000 2.646 101 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 101 D C -0.028 176.338 176.300 0.111 0.000 1.099 101 D CA -0.457 53.612 54.000 0.114 0.000 0.849 101 D CB 1.535 42.416 40.800 0.135 0.000 1.448 101 D HN 0.298 nan 8.370 nan 0.000 0.489 102 S N 1.303 117.057 115.700 0.091 0.000 2.554 102 S HA 0.116 4.586 4.470 -0.000 0.000 0.226 102 S C 1.075 175.736 174.600 0.102 0.000 0.980 102 S CA -0.300 57.952 58.200 0.087 0.000 0.939 102 S CB 0.400 63.638 63.200 0.063 0.000 0.832 102 S HN 0.305 nan 8.310 nan 0.000 0.486 103 V N 2.275 122.257 119.914 0.114 0.000 2.581 103 V HA 0.256 4.376 4.120 -0.000 0.000 0.240 103 V C 1.361 177.578 176.094 0.205 0.000 1.054 103 V CA 0.449 62.840 62.300 0.152 0.000 1.076 103 V CB -0.500 31.373 31.823 0.083 0.000 0.748 103 V HN 0.699 nan 8.190 nan 0.000 0.474 104 I N -0.846 119.820 120.570 0.159 0.000 3.112 104 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 104 I C 0.168 176.395 176.117 0.183 0.000 1.227 104 I CA 0.600 62.010 61.300 0.184 0.000 1.369 104 I CB 0.603 38.704 38.000 0.170 0.000 1.376 104 I HN 0.146 nan 8.210 nan 0.000 0.608 105 S N 2.533 118.336 115.700 0.171 0.000 2.596 105 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 105 S C -0.117 174.523 174.600 0.067 0.000 1.155 105 S CA -0.897 57.377 58.200 0.123 0.000 0.827 105 S CB 1.595 64.868 63.200 0.121 0.000 1.130 105 S HN 0.706 nan 8.310 nan 0.000 0.467 106 L N 2.290 123.541 121.223 0.046 0.000 2.728 106 L HA 0.373 4.713 4.340 -0.000 0.000 0.238 106 L C 0.225 177.096 176.870 0.002 0.000 1.143 106 L CA -0.042 54.798 54.840 -0.001 0.000 0.937 106 L CB 0.156 42.223 42.059 0.014 0.000 1.225 106 L HN 0.696 nan 8.230 nan 0.000 0.507 107 S N -1.929 113.785 115.700 0.023 0.000 2.588 107 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 107 S C -0.041 174.575 174.600 0.027 0.000 1.157 107 S CA -0.186 58.025 58.200 0.018 0.000 0.824 107 S CB 2.175 65.385 63.200 0.016 0.000 1.126 107 S HN 0.306 nan 8.310 nan 0.000 0.464 108 G N 1.472 110.285 108.800 0.021 0.000 2.539 108 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.256 108 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.256 108 G C -0.754 174.173 174.900 0.044 0.000 1.233 108 G CA 0.420 45.531 45.100 0.018 0.000 0.936 108 G HN 1.048 nan 8.290 nan 0.000 0.571 109 D N -0.008 120.412 120.400 0.032 0.000 2.348 109 D HA 0.496 5.136 4.640 -0.000 0.000 0.249 109 D C 1.224 177.643 176.300 0.197 0.000 1.110 109 D CA 0.467 54.532 54.000 0.110 0.000 0.967 109 D CB 0.167 41.024 40.800 0.094 0.000 1.139 109 D HN 0.769 nan 8.370 nan 0.000 0.466 110 H N -1.738 117.434 119.070 0.170 0.000 3.415 110 H HA -0.206 4.349 4.556 -0.000 0.000 0.213 110 H C 0.358 175.856 175.328 0.283 0.000 1.091 110 H CA 0.145 56.343 56.048 0.250 0.000 1.182 110 H CB -1.568 28.255 29.762 0.102 0.000 1.160 110 H HN 0.305 nan 8.280 nan 0.000 0.319 111 C N 2.062 121.523 119.300 0.268 0.000 2.648 111 C HA 0.239 4.699 4.460 -0.000 0.000 0.419 111 C C 2.203 177.148 174.990 -0.076 0.000 1.352 111 C CA 0.473 59.539 59.018 0.079 0.000 1.816 111 C CB -1.047 26.707 27.740 0.023 0.000 2.598 111 C HN 0.527 nan 8.230 nan 0.000 0.598 112 I N 5.082 125.565 120.570 -0.145 0.000 4.018 112 I HA 0.349 4.519 4.170 -0.000 0.000 0.337 112 I C 0.222 176.140 176.117 -0.333 0.000 1.327 112 I CA -0.290 60.822 61.300 -0.313 0.000 1.100 112 I CB -0.419 37.434 38.000 -0.245 0.000 1.025 112 I HN 0.359 nan 8.210 nan 0.000 0.396 113 I N 3.678 124.096 120.570 -0.254 0.000 2.683 113 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 113 I C 1.575 177.576 176.117 -0.193 0.000 1.175 113 I CA 1.335 62.504 61.300 -0.218 0.000 1.429 113 I CB -0.295 37.619 38.000 -0.143 0.000 1.371 113 I HN 0.610 nan 8.210 nan 0.000 0.569 114 G N 6.024 114.723 108.800 -0.168 0.000 2.179 114 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 114 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 114 G C 0.584 175.399 174.900 -0.141 0.000 0.977 114 G CA -0.092 44.933 45.100 -0.126 0.000 0.641 114 G HN 0.608 nan 8.290 nan 0.000 0.533 115 R N -0.529 119.844 120.500 -0.211 0.000 2.711 115 R HA 0.684 5.024 4.340 -0.000 0.000 0.240 115 R C -0.491 175.726 176.300 -0.138 0.000 1.199 115 R CA -0.315 55.656 56.100 -0.216 0.000 1.116 115 R CB 0.666 30.727 30.300 -0.399 0.000 1.337 115 R HN 0.115 nan 8.270 nan 0.000 0.538 116 T N 1.710 116.217 114.554 -0.077 0.000 2.779 116 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 116 T C -0.788 173.907 174.700 -0.008 0.000 0.987 116 T CA -0.594 61.487 62.100 -0.032 0.000 0.966 116 T CB 1.019 69.885 68.868 -0.004 0.000 0.933 116 T HN 0.153 nan 8.240 nan 0.000 0.442 117 L N 5.364 126.571 121.223 -0.026 0.000 2.305 117 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 117 L C -0.895 175.951 176.870 -0.040 0.000 1.085 117 L CA -0.053 54.766 54.840 -0.035 0.000 0.813 117 L CB 0.745 42.806 42.059 0.003 0.000 1.157 117 L HN 0.425 nan 8.230 nan 0.000 0.436 118 V N 5.575 125.467 119.914 -0.037 0.000 2.656 118 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 118 V C -0.603 175.508 176.094 0.028 0.000 1.051 118 V CA -0.827 61.425 62.300 -0.081 0.000 0.893 118 V CB 1.917 33.575 31.823 -0.275 0.000 0.999 118 V HN 0.543 nan 8.190 nan 0.000 0.426 119 V N 4.751 124.687 119.914 0.037 0.000 2.427 119 V HA 0.554 4.674 4.120 -0.000 0.000 0.286 119 V C -0.301 175.799 176.094 0.010 0.000 1.034 119 V CA -0.150 62.237 62.300 0.146 0.000 0.893 119 V CB 1.212 33.122 31.823 0.144 0.000 0.982 119 V HN 0.904 nan 8.190 nan 0.000 0.452 120 H N 3.515 122.692 119.070 0.179 0.000 2.544 120 H HA 0.301 4.857 4.556 -0.000 0.000 0.342 120 H C 0.604 176.092 175.328 0.267 0.000 1.185 120 H CA -0.103 56.065 56.048 0.200 0.000 1.264 120 H CB 2.000 31.905 29.762 0.237 0.000 1.607 120 H HN 0.814 nan 8.280 nan 0.000 0.550 121 E N 0.379 120.787 120.200 0.345 0.000 2.077 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 121 E C -0.143 176.602 176.600 0.241 0.000 0.989 121 E CA 1.263 57.828 56.400 0.276 0.000 0.800 121 E CB 0.360 30.170 29.700 0.183 0.000 0.746 121 E HN 0.282 nan 8.360 nan 0.000 0.452 122 K N -0.998 119.502 120.400 0.167 0.000 2.372 122 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 122 K C -0.866 175.728 176.600 -0.010 0.000 1.055 122 K CA -0.580 55.710 56.287 0.004 0.000 0.879 122 K CB 1.044 33.561 32.500 0.027 0.000 1.384 122 K HN 0.033 nan 8.250 nan 0.000 0.465 123 A N 1.057 123.839 122.820 -0.063 0.000 2.511 123 A HA 0.035 4.355 4.320 -0.000 0.000 0.242 123 A C -0.017 177.599 177.584 0.054 0.000 1.069 123 A CA 0.176 52.204 52.037 -0.015 0.000 0.763 123 A CB -0.189 18.793 19.000 -0.029 0.000 1.001 123 A HN 0.549 nan 8.150 nan 0.000 0.498 124 D N 1.562 122.026 120.400 0.107 0.000 2.343 124 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 124 D C 0.348 176.736 176.300 0.146 0.000 1.187 124 D CA -0.116 53.993 54.000 0.182 0.000 0.875 124 D CB 0.915 41.906 40.800 0.318 0.000 1.136 124 D HN 0.546 nan 8.370 nan 0.000 0.469 125 D N 3.774 124.250 120.400 0.127 0.000 2.336 125 D HA -0.067 4.572 4.640 -0.000 0.000 0.229 125 D C 1.213 177.580 176.300 0.113 0.000 1.061 125 D CA -0.101 53.955 54.000 0.093 0.000 0.875 125 D CB -0.554 40.281 40.800 0.058 0.000 0.904 125 D HN 0.567 nan 8.370 nan 0.000 0.525 126 L N -1.491 119.841 121.223 0.183 0.000 4.232 126 L HA -0.224 4.116 4.340 -0.000 0.000 0.415 126 L C 1.309 178.211 176.870 0.054 0.000 1.168 126 L CA 0.203 55.102 54.840 0.097 0.000 0.966 126 L CB -2.146 39.935 42.059 0.036 0.000 2.052 126 L HN 0.420 nan 8.230 nan 0.000 0.887 127 G N -1.103 107.818 108.800 0.201 0.000 2.143 127 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 127 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 127 G C 0.613 175.543 174.900 0.050 0.000 0.981 127 G CA 0.486 45.667 45.100 0.135 0.000 0.665 127 G HN 0.313 nan 8.290 nan 0.000 0.528 128 K N 0.335 120.763 120.400 0.046 0.000 2.399 128 K HA 0.302 4.622 4.320 -0.000 0.000 0.204 128 K C 2.029 178.641 176.600 0.021 0.000 1.023 128 K CA 0.521 56.821 56.287 0.023 0.000 1.127 128 K CB 0.624 33.134 32.500 0.017 0.000 0.856 128 K HN 0.367 nan 8.250 nan 0.000 0.514 129 G N 0.639 109.454 108.800 0.025 0.000 2.572 129 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 129 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 129 G C 0.966 175.871 174.900 0.009 0.000 1.133 129 G CA 0.534 45.644 45.100 0.017 0.000 0.791 129 G HN 0.368 nan 8.290 nan 0.000 0.538 130 G N -0.173 108.631 108.800 0.007 0.000 2.132 130 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 130 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 130 G C -0.032 174.869 174.900 0.000 0.000 1.000 130 G CA 0.404 45.506 45.100 0.003 0.000 0.693 130 G HN 1.133 nan 8.290 nan 0.000 0.515 131 N N -1.489 117.211 118.700 -0.001 0.000 2.774 131 N HA 0.468 5.208 4.740 -0.000 0.000 0.264 131 N C 0.564 176.069 175.510 -0.008 0.000 1.415 131 N CA -0.358 52.689 53.050 -0.005 0.000 0.815 131 N CB 0.590 39.074 38.487 -0.005 0.000 1.514 131 N HN 0.014 nan 8.380 nan 0.000 0.523 132 E N -0.379 119.814 120.200 -0.011 0.000 2.077 132 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 132 E C 0.712 177.295 176.600 -0.027 0.000 0.989 132 E CA 1.349 57.740 56.400 -0.015 0.000 0.800 132 E CB 0.096 29.787 29.700 -0.014 0.000 0.746 132 E HN 0.633 nan 8.360 nan 0.000 0.452 133 E N 0.441 120.622 120.200 -0.032 0.000 2.118 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 133 E C 1.948 178.501 176.600 -0.078 0.000 0.992 133 E CA 1.297 57.664 56.400 -0.055 0.000 0.804 133 E CB -0.460 29.215 29.700 -0.042 0.000 0.741 133 E HN 0.129 nan 8.360 nan 0.000 0.458 134 S N -1.012 114.661 115.700 -0.044 0.000 2.383 134 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 134 S C 1.976 176.571 174.600 -0.009 0.000 1.030 134 S CA 2.154 60.338 58.200 -0.026 0.000 1.002 134 S CB -0.692 62.514 63.200 0.011 0.000 0.829 134 S HN 0.604 nan 8.310 nan 0.000 0.467 135 T N -1.789 112.762 114.554 -0.006 0.000 3.118 135 T HA 0.203 4.553 4.350 -0.000 0.000 0.260 135 T C 1.411 176.128 174.700 0.029 0.000 1.139 135 T CA 0.456 62.569 62.100 0.021 0.000 1.085 135 T CB -0.057 68.815 68.868 0.006 0.000 0.934 135 T HN 0.425 nan 8.240 nan 0.000 0.518 136 K N 0.760 121.124 120.400 -0.059 0.000 2.273 136 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 136 K C 2.133 178.500 176.600 -0.388 0.000 1.072 136 K CA 1.172 57.395 56.287 -0.108 0.000 0.953 136 K CB 0.385 32.807 32.500 -0.130 0.000 1.043 136 K HN 0.455 nan 8.250 nan 0.000 0.477 137 T N -3.443 110.794 114.554 -0.529 0.000 3.016 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.271 137 T C 1.211 175.473 174.700 -0.731 0.000 0.968 137 T CA 0.401 62.059 62.100 -0.736 0.000 0.891 137 T CB 1.050 69.686 68.868 -0.385 0.000 1.149 137 T HN 0.324 nan 8.240 nan 0.000 0.524 138 G N 2.719 111.114 108.800 -0.676 0.000 2.155 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 138 G C 0.401 175.255 174.900 -0.076 0.000 0.983 138 G CA 0.139 45.098 45.100 -0.235 0.000 0.676 138 G HN 0.653 nan 8.290 nan 0.000 0.528 139 N N -2.226 116.412 118.700 -0.103 0.000 2.725 139 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 139 N C 1.373 176.880 175.510 -0.006 0.000 1.103 139 N CA 1.447 54.474 53.050 -0.039 0.000 0.707 139 N CB -1.333 37.147 38.487 -0.013 0.000 1.043 139 N HN 1.537 nan 8.380 nan 0.000 0.553 140 A N -0.166 122.640 122.820 -0.023 0.000 2.208 140 A HA 0.442 4.762 4.320 -0.000 0.000 0.209 140 A C 1.577 179.232 177.584 0.118 0.000 1.161 140 A CA 1.666 53.719 52.037 0.027 0.000 0.782 140 A CB -0.110 18.873 19.000 -0.029 0.000 0.816 140 A HN 1.150 nan 8.150 nan 0.000 0.477 141 G N -0.282 108.585 108.800 0.111 0.000 2.562 141 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.250 141 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.250 141 G C 0.446 175.533 174.900 0.312 0.000 1.269 141 G CA 0.424 45.625 45.100 0.168 0.000 0.919 141 G HN 1.757 nan 8.290 nan 0.000 0.574 142 S N -0.289 115.547 115.700 0.228 0.000 2.608 142 S HA 0.575 5.045 4.470 -0.000 0.000 0.261 142 S C 0.445 175.125 174.600 0.132 0.000 1.314 142 S CA 0.397 58.702 58.200 0.176 0.000 0.992 142 S CB 0.966 64.223 63.200 0.094 0.000 0.935 142 S HN 0.836 nan 8.310 nan 0.000 0.564 143 R N 1.387 121.874 120.500 -0.021 0.000 2.230 143 R HA 0.362 4.702 4.340 -0.000 0.000 0.337 143 R C 0.492 176.720 176.300 -0.120 0.000 1.063 143 R CA -0.290 55.673 56.100 -0.227 0.000 0.935 143 R CB 0.364 30.512 30.300 -0.252 0.000 1.121 143 R HN 0.622 nan 8.270 nan 0.000 0.486 144 L N 1.313 122.477 121.223 -0.098 0.000 2.131 144 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 144 L C 0.836 177.671 176.870 -0.058 0.000 1.087 144 L CA 0.726 55.538 54.840 -0.047 0.000 0.767 144 L CB 0.026 42.070 42.059 -0.024 0.000 0.917 144 L HN 0.620 nan 8.230 nan 0.000 0.441 145 A N -1.239 121.535 122.820 -0.077 0.000 2.604 145 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 145 A C -1.165 176.377 177.584 -0.069 0.000 1.067 145 A CA -0.527 51.474 52.037 -0.059 0.000 0.683 145 A CB 1.236 20.213 19.000 -0.040 0.000 1.281 145 A HN 0.231 nan 8.150 nan 0.000 0.407 146 C N -0.786 118.481 119.300 -0.055 0.000 3.321 146 C HA 1.057 5.517 4.460 -0.000 0.000 0.329 146 C C 0.046 175.017 174.990 -0.032 0.000 1.394 146 C CA 0.020 59.004 59.018 -0.056 0.000 1.291 146 C CB 1.209 28.890 27.740 -0.099 0.000 1.606 146 C HN 2.578 nan 8.230 nan 0.000 0.463 147 G N -0.059 108.726 108.800 -0.024 0.000 2.632 147 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 147 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 147 G C -1.641 173.245 174.900 -0.023 0.000 1.465 147 G CA -0.436 44.654 45.100 -0.017 0.000 0.824 147 G HN 1.362 nan 8.290 nan 0.000 0.509 148 V N 1.261 121.159 119.914 -0.028 0.000 2.555 148 V HA 0.252 4.372 4.120 -0.000 0.000 0.286 148 V C 0.656 176.714 176.094 -0.060 0.000 1.044 148 V CA -0.244 62.028 62.300 -0.046 0.000 1.026 148 V CB 1.161 32.960 31.823 -0.040 0.000 0.981 148 V HN 0.529 nan 8.190 nan 0.000 0.480 149 I N 4.666 125.168 120.570 -0.112 0.000 2.421 149 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 149 I C 1.021 177.048 176.117 -0.149 0.000 1.089 149 I CA 0.684 61.879 61.300 -0.176 0.000 1.354 149 I CB 0.335 38.104 38.000 -0.385 0.000 1.413 149 I HN 0.738 nan 8.210 nan 0.000 0.513 150 G N 6.460 115.204 108.800 -0.094 0.000 2.454 150 G HA2 0.676 4.636 3.960 -0.000 0.000 0.329 150 G HA3 0.676 4.636 3.960 -0.000 0.000 0.329 150 G C -0.433 174.434 174.900 -0.055 0.000 1.177 150 G CA -0.837 44.223 45.100 -0.067 0.000 0.951 150 G HN 0.466 nan 8.290 nan 0.000 0.485 151 I N 1.189 121.734 120.570 -0.042 0.000 2.618 151 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 151 I C 0.929 177.043 176.117 -0.004 0.000 1.146 151 I CA 0.243 61.529 61.300 -0.023 0.000 1.425 151 I CB 1.047 39.036 38.000 -0.019 0.000 1.383 151 I HN 0.502 nan 8.210 nan 0.000 0.562 152 A N 6.207 129.034 122.820 0.012 0.000 2.350 152 A HA 0.496 4.816 4.320 -0.000 0.000 0.318 152 A C -0.341 177.262 177.584 0.031 0.000 1.132 152 A CA -0.593 51.457 52.037 0.022 0.000 0.811 152 A CB 1.313 20.331 19.000 0.029 0.000 1.313 152 A HN 0.715 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481