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 1fil_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 176.928 177.584 -1.093 0.000 1.274 1 A CA 0.000 51.514 52.037 -0.871 0.000 0.836 1 A CB 0.000 18.771 19.000 -0.382 0.000 0.831 2 G N -1.069 107.411 108.800 -0.533 0.000 2.451 2 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.296 2 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.296 2 G C 0.526 175.344 174.900 -0.136 0.000 0.922 2 G CA 1.317 46.249 45.100 -0.281 0.000 1.074 2 G HN 1.068 nan 8.290 nan 0.000 0.509 3 W N -0.794 120.616 121.300 0.183 0.000 2.525 3 W HA 0.022 4.682 4.660 -0.000 0.000 0.259 3 W C 2.215 178.926 176.519 0.319 0.000 1.253 3 W CA 0.499 58.036 57.345 0.320 0.000 1.262 3 W CB -0.115 29.465 29.460 0.200 0.000 1.122 3 W HN 0.448 nan 8.180 nan 0.000 0.607 4 N N 0.423 119.313 118.700 0.317 0.000 2.331 4 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 4 N C 1.968 177.539 175.510 0.102 0.000 1.019 4 N CA 1.232 54.400 53.050 0.197 0.000 0.881 4 N CB -0.413 38.142 38.487 0.113 0.000 0.972 4 N HN 0.080 nan 8.380 nan 0.000 0.435 5 A N 0.351 123.158 122.820 -0.021 0.000 1.908 5 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 5 A C 1.510 178.925 177.584 -0.283 0.000 1.181 5 A CA 1.314 53.212 52.037 -0.231 0.000 0.627 5 A CB -0.942 17.777 19.000 -0.469 0.000 0.818 5 A HN 0.390 nan 8.150 nan 0.000 0.445 6 Y N -0.397 119.972 120.300 0.116 0.000 2.293 6 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 6 Y C 2.251 178.212 175.900 0.101 0.000 1.137 6 Y CA 0.690 58.868 58.100 0.130 0.000 1.202 6 Y CB -0.278 38.319 38.460 0.229 0.000 0.990 6 Y HN 0.186 nan 8.280 nan 0.000 0.537 7 I N 0.125 120.832 120.570 0.230 0.000 2.233 7 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 7 I C 1.708 177.877 176.117 0.086 0.000 1.093 7 I CA 1.251 62.645 61.300 0.158 0.000 1.380 7 I CB -1.143 36.950 38.000 0.155 0.000 1.067 7 I HN 0.211 nan 8.210 nan 0.000 0.413 8 D N 1.086 121.517 120.400 0.051 0.000 2.104 8 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 8 D C 1.936 178.237 176.300 0.001 0.000 0.994 8 D CA 1.116 55.124 54.000 0.013 0.000 0.830 8 D CB -0.405 40.386 40.800 -0.014 0.000 0.959 8 D HN 0.340 nan 8.370 nan 0.000 0.452 9 N N 0.383 119.073 118.700 -0.016 0.000 2.120 9 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 9 N C 2.128 177.646 175.510 0.014 0.000 1.024 9 N CA 0.546 53.584 53.050 -0.021 0.000 0.852 9 N CB -0.208 38.244 38.487 -0.058 0.000 1.003 9 N HN 0.236 nan 8.380 nan 0.000 0.424 10 L N 0.495 121.746 121.223 0.047 0.000 2.131 10 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 10 L C 2.050 178.948 176.870 0.045 0.000 1.092 10 L CA 0.793 55.669 54.840 0.060 0.000 0.759 10 L CB -0.160 41.954 42.059 0.091 0.000 0.903 10 L HN 0.151 nan 8.230 nan 0.000 0.435 11 M N -1.249 118.373 119.600 0.037 0.000 2.502 11 M HA 0.108 4.588 4.480 -0.000 0.000 0.243 11 M C 2.312 178.619 176.300 0.012 0.000 1.130 11 M CA 0.550 55.864 55.300 0.024 0.000 1.055 11 M CB -0.692 31.922 32.600 0.023 0.000 1.457 11 M HN 0.195 nan 8.290 nan 0.000 0.488 12 A N 0.621 123.446 122.820 0.009 0.000 1.972 12 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 12 A C 1.923 179.510 177.584 0.004 0.000 1.169 12 A CA 1.862 53.900 52.037 0.002 0.000 0.635 12 A CB -0.562 18.435 19.000 -0.005 0.000 0.810 12 A HN 0.315 nan 8.150 nan 0.000 0.446 13 D N -1.272 119.133 120.400 0.009 0.000 2.104 13 D HA -0.013 4.627 4.640 -0.000 0.000 0.194 13 D C 1.715 178.021 176.300 0.010 0.000 0.994 13 D CA 2.225 56.232 54.000 0.012 0.000 0.830 13 D CB -0.272 40.540 40.800 0.020 0.000 0.959 13 D HN 0.643 nan 8.370 nan 0.000 0.452 14 G N -1.397 107.407 108.800 0.007 0.000 2.213 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.236 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.236 14 G C 1.189 176.090 174.900 0.002 0.000 0.991 14 G CA 1.255 46.356 45.100 0.001 0.000 0.629 14 G HN 0.475 nan 8.290 nan 0.000 0.517 15 T N -2.515 112.046 114.554 0.012 0.000 3.088 15 T HA 0.357 4.706 4.350 -0.000 0.000 0.259 15 T C 1.041 175.745 174.700 0.007 0.000 1.122 15 T CA 0.947 63.057 62.100 0.017 0.000 1.095 15 T CB 0.008 68.897 68.868 0.034 0.000 0.930 15 T HN 0.629 nan 8.240 nan 0.000 0.508 16 C N 2.344 121.643 119.300 -0.002 0.000 2.411 16 C HA 0.539 4.999 4.460 -0.000 0.000 0.330 16 C C 1.521 176.476 174.990 -0.058 0.000 1.224 16 C CA -0.831 58.177 59.018 -0.016 0.000 1.770 16 C CB 1.634 29.385 27.740 0.019 0.000 2.297 16 C HN 0.677 nan 8.230 nan 0.000 0.507 17 Q N 0.518 120.244 119.800 -0.122 0.000 2.316 17 Q HA 0.307 4.647 4.340 -0.000 0.000 0.235 17 Q C -0.443 175.457 176.000 -0.166 0.000 0.863 17 Q CA 0.272 55.974 55.803 -0.169 0.000 0.939 17 Q CB 0.760 29.317 28.738 -0.302 0.000 1.108 17 Q HN 0.679 nan 8.270 nan 0.000 0.522 18 D N -0.160 120.153 120.400 -0.146 0.000 2.661 18 D HA 0.709 5.349 4.640 -0.000 0.000 0.228 18 D C -1.812 174.564 176.300 0.126 0.000 1.210 18 D CA -0.491 53.428 54.000 -0.135 0.000 0.826 18 D CB 2.455 42.931 40.800 -0.539 0.000 1.542 18 D HN 0.199 nan 8.370 nan 0.000 0.447 19 A N 0.539 123.521 122.820 0.271 0.000 2.604 19 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 19 A C -1.699 176.061 177.584 0.293 0.000 1.067 19 A CA -0.001 52.225 52.037 0.314 0.000 0.683 19 A CB 1.585 20.683 19.000 0.165 0.000 1.281 19 A HN 0.924 nan 8.150 nan 0.000 0.407 20 A N 0.620 123.521 122.820 0.134 0.000 2.594 20 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 20 A C -1.569 175.972 177.584 -0.072 0.000 1.061 20 A CA -0.306 51.760 52.037 0.048 0.000 0.689 20 A CB 0.790 19.795 19.000 0.009 0.000 1.280 20 A HN 0.979 nan 8.150 nan 0.000 0.406 21 I N 1.578 122.104 120.570 -0.072 0.000 2.389 21 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 21 I C -0.888 175.000 176.117 -0.382 0.000 0.999 21 I CA -0.797 60.372 61.300 -0.219 0.000 1.129 21 I CB 1.901 39.799 38.000 -0.170 0.000 1.288 21 I HN 0.350 nan 8.210 nan 0.000 0.444 22 V N 5.313 124.910 119.914 -0.528 0.000 2.487 22 V HA 0.516 4.635 4.120 -0.000 0.000 0.298 22 V C 0.546 176.064 176.094 -0.961 0.000 1.028 22 V CA -0.695 61.226 62.300 -0.632 0.000 0.860 22 V CB 1.773 33.379 31.823 -0.361 0.000 0.991 22 V HN 0.846 nan 8.190 nan 0.000 0.427 23 G N 3.051 110.919 108.800 -1.553 0.000 2.380 23 G HA2 0.319 4.279 3.960 -0.000 0.000 0.262 23 G HA3 0.319 4.279 3.960 -0.000 0.000 0.262 23 G C -0.121 174.530 174.900 -0.415 0.000 1.243 23 G CA -0.022 44.305 45.100 -1.289 0.000 0.865 23 G HN 1.031 nan 8.290 nan 0.000 0.513 24 Y N 0.082 120.175 120.300 -0.346 0.000 2.612 24 Y HA 0.493 5.043 4.550 -0.000 0.000 0.250 24 Y C 0.439 176.281 175.900 -0.098 0.000 1.175 24 Y CA -1.143 56.842 58.100 -0.192 0.000 1.205 24 Y CB 0.306 38.654 38.460 -0.186 0.000 1.201 24 Y HN 0.069 nan 8.280 nan 0.000 0.532 25 K N 2.294 122.437 120.400 -0.429 0.000 2.183 25 K HA 0.185 4.505 4.320 -0.000 0.000 0.274 25 K C -0.088 176.456 176.600 -0.092 0.000 1.009 25 K CA 0.193 56.304 56.287 -0.293 0.000 0.888 25 K CB 1.191 33.492 32.500 -0.332 0.000 1.078 25 K HN 0.336 nan 8.250 nan 0.000 0.459 26 D N 0.564 120.938 120.400 -0.045 0.000 4.365 26 D HA -0.222 4.418 4.640 -0.000 0.000 0.211 26 D C -0.056 176.250 176.300 0.010 0.000 1.059 26 D CA 1.799 55.793 54.000 -0.009 0.000 2.239 26 D CB -0.701 40.095 40.800 -0.007 0.000 1.164 26 D HN 0.490 nan 8.370 nan 0.000 0.406 27 S N 2.126 117.838 115.700 0.019 0.000 2.406 27 S HA 0.470 4.940 4.470 -0.000 0.000 0.224 27 S C -2.724 171.904 174.600 0.046 0.000 1.426 27 S CA -1.179 57.042 58.200 0.035 0.000 1.179 27 S CB 1.106 64.332 63.200 0.043 0.000 1.042 27 S HN -0.071 nan 8.310 nan 0.000 0.479 28 P HA 0.192 nan 4.420 nan 0.000 0.265 28 P C -0.847 176.470 177.300 0.027 0.000 1.187 28 P CA 0.230 63.337 63.100 0.011 0.000 0.766 28 P CB 0.633 32.339 31.700 0.010 0.000 0.820 29 S N 0.434 116.138 115.700 0.006 0.000 2.552 29 S HA 0.361 4.831 4.470 -0.000 0.000 0.272 29 S C -0.991 173.606 174.600 -0.004 0.000 1.150 29 S CA -0.916 57.323 58.200 0.064 0.000 0.849 29 S CB 0.621 63.925 63.200 0.172 0.000 1.113 29 S HN 0.055 nan 8.310 nan 0.000 0.458 30 V N 3.490 123.433 119.914 0.047 0.000 2.427 30 V HA 0.163 4.282 4.120 -0.000 0.000 0.268 30 V C 0.461 176.678 176.094 0.206 0.000 1.046 30 V CA -0.112 62.203 62.300 0.025 0.000 0.970 30 V CB -0.133 31.719 31.823 0.048 0.000 1.001 30 V HN 0.971 nan 8.190 nan 0.000 0.476 31 W N 3.209 124.452 121.300 -0.094 0.000 2.576 31 W HA 0.467 5.127 4.660 -0.000 0.000 0.275 31 W C 0.853 177.380 176.519 0.013 0.000 1.241 31 W CA 0.224 57.516 57.345 -0.088 0.000 1.328 31 W CB -0.111 29.150 29.460 -0.331 0.000 1.092 31 W HN 0.608 nan 8.180 nan 0.000 0.586 32 A N -0.609 122.354 122.820 0.239 0.000 2.488 32 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 32 A C -1.156 176.516 177.584 0.147 0.000 1.044 32 A CA -0.020 52.148 52.037 0.218 0.000 0.693 32 A CB 1.058 20.235 19.000 0.295 0.000 1.272 32 A HN 0.171 nan 8.150 nan 0.000 0.402 33 A N 0.560 123.462 122.820 0.136 0.000 2.599 33 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 33 A C -1.197 176.450 177.584 0.105 0.000 1.101 33 A CA -0.450 51.663 52.037 0.128 0.000 0.674 33 A CB 0.667 19.744 19.000 0.128 0.000 1.277 33 A HN 1.571 nan 8.150 nan 0.000 0.419 34 V N 2.461 122.432 119.914 0.096 0.000 2.455 34 V HA 0.317 4.437 4.120 -0.000 0.000 0.273 34 V C -2.161 173.953 176.094 0.033 0.000 1.045 34 V CA -0.954 61.377 62.300 0.053 0.000 0.976 34 V CB 0.650 32.488 31.823 0.025 0.000 0.993 34 V HN 0.698 nan 8.190 nan 0.000 0.475 35 P HA 0.252 nan 4.420 nan 0.000 0.267 35 P C 0.937 178.237 177.300 0.001 0.000 1.205 35 P CA 0.919 64.032 63.100 0.021 0.000 0.765 35 P CB 0.687 32.400 31.700 0.022 0.000 0.828 36 G N 1.175 109.974 108.800 -0.001 0.000 2.162 36 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 36 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 36 G C 0.461 175.339 174.900 -0.036 0.000 0.976 36 G CA 0.187 45.279 45.100 -0.015 0.000 0.655 36 G HN 0.494 nan 8.290 nan 0.000 0.533 37 K N -0.905 119.464 120.400 -0.051 0.000 2.264 37 K HA 0.659 4.979 4.320 -0.000 0.000 0.272 37 K C 1.597 178.131 176.600 -0.109 0.000 1.003 37 K CA 0.264 56.488 56.287 -0.106 0.000 1.266 37 K CB -0.793 31.611 32.500 -0.160 0.000 1.820 37 K HN 0.199 nan 8.250 nan 0.000 0.818 38 T N -0.961 113.472 114.554 -0.202 0.000 3.039 38 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 38 T C 1.449 176.137 174.700 -0.020 0.000 1.052 38 T CA 0.377 62.387 62.100 -0.149 0.000 1.125 38 T CB -0.109 68.643 68.868 -0.194 0.000 0.908 38 T HN 0.191 nan 8.240 nan 0.000 0.473 39 F N 1.406 121.345 119.950 -0.019 0.000 2.293 39 F HA 0.208 4.736 4.527 0.000 0.000 0.300 39 F C 2.497 178.289 175.800 -0.013 0.000 1.086 39 F CA -0.235 57.753 58.000 -0.021 0.000 1.375 39 F CB -1.251 37.734 39.000 -0.026 0.000 1.045 39 F HN 0.104 nan 8.300 nan 0.000 0.516 40 V N 0.783 120.794 119.914 0.163 0.000 3.026 40 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 40 V C 1.250 177.390 176.094 0.078 0.000 1.121 40 V CA 1.612 63.974 62.300 0.103 0.000 1.142 40 V CB -0.574 31.292 31.823 0.070 0.000 0.730 40 V HN 0.308 nan 8.190 nan 0.000 0.503 41 N N -0.124 118.623 118.700 0.078 0.000 2.214 41 N HA 0.294 5.034 4.740 -0.000 0.000 0.214 41 N C 0.299 175.846 175.510 0.062 0.000 1.132 41 N CA -0.055 53.030 53.050 0.058 0.000 0.856 41 N CB 0.422 38.934 38.487 0.043 0.000 1.020 41 N HN 0.417 nan 8.380 nan 0.000 0.509 42 I N 1.451 122.065 120.570 0.073 0.000 2.754 42 I HA -0.041 4.128 4.170 -0.000 0.000 0.285 42 I C 1.023 177.156 176.117 0.027 0.000 1.166 42 I CA 0.342 61.671 61.300 0.048 0.000 1.417 42 I CB 0.631 38.643 38.000 0.020 0.000 1.382 42 I HN 0.040 nan 8.210 nan 0.000 0.588 43 T N 1.684 116.249 114.554 0.019 0.000 2.932 43 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 43 T C -2.095 172.610 174.700 0.010 0.000 1.039 43 T CA -2.024 60.087 62.100 0.018 0.000 1.024 43 T CB 1.913 70.794 68.868 0.021 0.000 1.090 43 T HN 0.244 nan 8.240 nan 0.000 0.496 44 P HA -0.077 nan 4.420 nan 0.000 0.217 44 P C 1.580 178.888 177.300 0.014 0.000 1.148 44 P CA 1.503 64.611 63.100 0.013 0.000 0.828 44 P CB -0.201 31.511 31.700 0.020 0.000 0.783 45 A N -0.181 122.649 122.820 0.016 0.000 1.898 45 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 45 A C 2.126 179.721 177.584 0.019 0.000 1.181 45 A CA 1.650 53.698 52.037 0.019 0.000 0.620 45 A CB -1.091 17.921 19.000 0.020 0.000 0.819 45 A HN 0.189 nan 8.150 nan 0.000 0.442 46 E N -0.360 119.848 120.200 0.013 0.000 2.106 46 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 46 E C 1.947 178.542 176.600 -0.008 0.000 0.984 46 E CA 1.085 57.490 56.400 0.008 0.000 0.806 46 E CB -0.245 29.457 29.700 0.003 0.000 0.750 46 E HN 0.380 nan 8.360 nan 0.000 0.458 47 V N 1.072 120.975 119.914 -0.019 0.000 2.332 47 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 47 V C 2.392 178.480 176.094 -0.010 0.000 1.055 47 V CA 2.030 64.308 62.300 -0.037 0.000 1.038 47 V CB -1.157 30.649 31.823 -0.029 0.000 0.651 47 V HN 0.440 nan 8.190 nan 0.000 0.450 48 G N -0.138 108.671 108.800 0.014 0.000 2.469 48 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 48 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 48 G C 1.617 176.541 174.900 0.040 0.000 1.136 48 G CA 1.416 46.533 45.100 0.028 0.000 0.759 48 G HN 0.431 nan 8.290 nan 0.000 0.562 49 V N 0.657 120.604 119.914 0.056 0.000 2.453 49 V HA -0.042 4.078 4.120 -0.000 0.000 0.247 49 V C 2.870 179.079 176.094 0.192 0.000 1.048 49 V CA 1.125 63.501 62.300 0.126 0.000 1.049 49 V CB -0.342 31.572 31.823 0.152 0.000 0.672 49 V HN 0.336 nan 8.190 nan 0.000 0.457 50 L N 0.667 121.927 121.223 0.062 0.000 1.989 50 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 50 L C 2.312 179.188 176.870 0.009 0.000 1.071 50 L CA 1.947 56.781 54.840 -0.010 0.000 0.749 50 L CB -0.585 41.396 42.059 -0.129 0.000 0.890 50 L HN 0.450 nan 8.230 nan 0.000 0.431 51 V N -2.882 117.004 119.914 -0.048 0.000 3.623 51 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 51 V C 1.214 177.313 176.094 0.008 0.000 1.248 51 V CA -0.003 62.251 62.300 -0.076 0.000 1.156 51 V CB -1.577 30.145 31.823 -0.169 0.000 0.870 51 V HN 0.236 nan 8.190 nan 0.000 0.453 52 G N 2.019 110.848 108.800 0.049 0.000 2.474 52 G HA2 0.162 4.122 3.960 -0.000 0.000 0.233 52 G HA3 0.162 4.122 3.960 -0.000 0.000 0.233 52 G C 1.020 175.916 174.900 -0.006 0.000 1.278 52 G CA 0.332 45.451 45.100 0.032 0.000 0.861 52 G HN 0.510 nan 8.290 nan 0.000 0.567 53 K N 1.292 121.675 120.400 -0.029 0.000 2.103 53 K HA -0.074 4.245 4.320 -0.000 0.000 0.204 53 K C 0.477 177.015 176.600 -0.104 0.000 1.052 53 K CA 0.872 57.130 56.287 -0.047 0.000 0.945 53 K CB -0.240 32.242 32.500 -0.031 0.000 0.722 53 K HN 0.416 nan 8.250 nan 0.000 0.443 54 D N 1.734 122.046 120.400 -0.148 0.000 2.393 54 D HA 0.081 4.721 4.640 -0.000 0.000 0.232 54 D C -0.310 175.707 176.300 -0.473 0.000 1.192 54 D CA -0.199 53.665 54.000 -0.225 0.000 0.882 54 D CB 0.447 41.135 40.800 -0.188 0.000 1.038 54 D HN 0.092 nan 8.370 nan 0.000 0.499 55 R N 2.706 122.931 120.500 -0.459 0.000 2.791 55 R HA 0.135 4.475 4.340 -0.000 0.000 0.357 55 R C 0.908 176.911 176.300 -0.495 0.000 1.173 55 R CA -0.062 55.589 56.100 -0.748 0.000 1.060 55 R CB 0.331 30.454 30.300 -0.295 0.000 1.406 55 R HN 0.380 nan 8.270 nan 0.000 0.580 56 S N -0.013 115.456 115.700 -0.386 0.000 2.444 56 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 56 S C 1.956 176.497 174.600 -0.100 0.000 1.054 56 S CA 0.655 58.755 58.200 -0.167 0.000 0.947 56 S CB -0.142 62.994 63.200 -0.106 0.000 0.850 56 S HN 0.275 nan 8.310 nan 0.000 0.527 57 S N 1.323 116.942 115.700 -0.135 0.000 2.547 57 S HA 0.051 4.521 4.470 -0.000 0.000 0.235 57 S C 1.328 175.998 174.600 0.118 0.000 0.980 57 S CA 0.268 58.465 58.200 -0.005 0.000 0.941 57 S CB -0.935 62.263 63.200 -0.004 0.000 0.763 57 S HN 0.312 nan 8.310 nan 0.000 0.532 58 F N 1.768 121.697 119.950 -0.035 0.000 2.025 58 F HA -0.046 4.481 4.527 0.000 0.000 0.297 58 F C 2.343 178.122 175.800 -0.035 0.000 1.132 58 F CA 0.568 58.520 58.000 -0.080 0.000 1.191 58 F CB -1.687 37.203 39.000 -0.183 0.000 0.963 58 F HN 0.159 nan 8.300 nan 0.000 0.481 59 Y N 0.268 120.689 120.300 0.202 0.000 2.081 59 Y HA -0.181 4.369 4.550 -0.000 0.000 0.280 59 Y C 2.427 178.371 175.900 0.074 0.000 1.163 59 Y CA 1.722 59.885 58.100 0.105 0.000 1.135 59 Y CB -1.278 37.223 38.460 0.069 0.000 0.970 59 Y HN -0.020 nan 8.280 nan 0.000 0.498 60 V N -2.737 117.312 119.914 0.226 0.000 3.646 60 V HA 0.177 4.297 4.120 -0.000 0.000 0.277 60 V C 0.325 176.481 176.094 0.103 0.000 1.274 60 V CA 1.283 63.662 62.300 0.133 0.000 1.164 60 V CB -0.540 31.339 31.823 0.093 0.000 0.926 60 V HN 0.311 nan 8.190 nan 0.000 0.442 61 N N -0.333 118.438 118.700 0.119 0.000 1.983 61 N HA 0.471 5.211 4.740 -0.000 0.000 0.234 61 N C 0.924 176.494 175.510 0.101 0.000 1.339 61 N CA 0.703 53.811 53.050 0.096 0.000 0.826 61 N CB 1.592 40.132 38.487 0.088 0.000 1.156 61 N HN 0.706 nan 8.380 nan 0.000 0.468 62 G N 0.583 109.460 108.800 0.128 0.000 2.553 62 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.242 62 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.242 62 G C -0.864 174.077 174.900 0.068 0.000 1.277 62 G CA 0.118 45.261 45.100 0.071 0.000 0.910 62 G HN 0.662 nan 8.290 nan 0.000 0.576 63 L N -4.247 116.974 121.223 -0.003 0.000 3.064 63 L HA 0.959 5.299 4.340 -0.000 0.000 0.282 63 L C 0.032 176.897 176.870 -0.010 0.000 1.045 63 L CA 0.135 54.970 54.840 -0.009 0.000 0.986 63 L CB 1.279 43.269 42.059 -0.115 0.000 1.571 63 L HN 2.039 nan 8.230 nan 0.000 0.377 64 T N -1.174 113.379 114.554 -0.001 0.000 2.906 64 T HA 0.876 5.226 4.350 -0.000 0.000 0.295 64 T C -1.044 173.667 174.700 0.020 0.000 1.061 64 T CA -0.637 61.473 62.100 0.016 0.000 1.000 64 T CB 1.579 70.464 68.868 0.027 0.000 1.103 64 T HN 0.787 nan 8.240 nan 0.000 0.486 65 L N 1.836 123.092 121.223 0.055 0.000 2.482 65 L HA 0.632 4.971 4.340 -0.000 0.000 0.269 65 L C 1.044 177.989 176.870 0.124 0.000 0.967 65 L CA -0.711 54.185 54.840 0.093 0.000 0.851 65 L CB 1.767 43.930 42.059 0.174 0.000 1.242 65 L HN 1.206 nan 8.230 nan 0.000 0.404 66 G N 1.680 110.540 108.800 0.100 0.000 2.225 66 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.267 66 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.267 66 G C 0.978 175.910 174.900 0.053 0.000 1.024 66 G CA 0.736 45.887 45.100 0.085 0.000 0.784 66 G HN 1.471 nan 8.290 nan 0.000 0.507 67 G N -1.618 107.209 108.800 0.046 0.000 2.258 67 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.233 67 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.233 67 G C 0.462 175.381 174.900 0.033 0.000 1.006 67 G CA 1.035 46.155 45.100 0.033 0.000 0.620 67 G HN 1.792 nan 8.290 nan 0.000 0.511 68 Q N 1.216 121.039 119.800 0.039 0.000 2.297 68 Q HA 0.580 4.920 4.340 -0.000 0.000 0.267 68 Q C 0.322 176.346 176.000 0.041 0.000 1.006 68 Q CA 0.032 55.859 55.803 0.039 0.000 0.896 68 Q CB 0.803 29.566 28.738 0.042 0.000 1.186 68 Q HN 0.413 nan 8.270 nan 0.000 0.392 69 K N 2.611 123.031 120.400 0.033 0.000 2.249 69 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 69 K C -1.397 175.220 176.600 0.028 0.000 1.033 69 K CA -0.210 56.094 56.287 0.028 0.000 0.946 69 K CB 0.465 32.979 32.500 0.023 0.000 1.005 69 K HN 0.764 nan 8.250 nan 0.000 0.469 70 C N 1.682 120.993 119.300 0.018 0.000 2.994 70 C HA 0.618 5.078 4.460 -0.000 0.000 0.304 70 C C -0.535 174.455 174.990 -0.001 0.000 1.273 70 C CA -0.899 58.126 59.018 0.012 0.000 1.537 70 C CB 1.849 29.592 27.740 0.004 0.000 2.001 70 C HN 0.852 nan 8.230 nan 0.000 0.471 71 S N 0.348 116.049 115.700 0.003 0.000 2.537 71 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 71 S C -1.013 173.585 174.600 -0.004 0.000 1.092 71 S CA -0.334 57.875 58.200 0.015 0.000 1.048 71 S CB 0.926 64.142 63.200 0.028 0.000 1.053 71 S HN 0.540 nan 8.310 nan 0.000 0.501 72 V N 6.336 126.254 119.914 0.006 0.000 2.370 72 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 72 V C 0.455 176.602 176.094 0.088 0.000 1.029 72 V CA -0.552 61.723 62.300 -0.041 0.000 0.870 72 V CB 1.240 32.958 31.823 -0.175 0.000 0.984 72 V HN 0.861 nan 8.190 nan 0.000 0.451 73 I N 3.421 124.036 120.570 0.074 0.000 2.810 73 I HA 0.267 4.437 4.170 -0.000 0.000 0.262 73 I C 0.996 177.252 176.117 0.231 0.000 1.131 73 I CA 0.981 62.376 61.300 0.158 0.000 1.453 73 I CB -0.234 37.816 38.000 0.084 0.000 1.161 73 I HN 0.549 nan 8.210 nan 0.000 0.444 74 R N 0.603 121.156 120.500 0.087 0.000 2.626 74 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 74 R C -1.448 174.822 176.300 -0.050 0.000 1.031 74 R CA -0.594 55.547 56.100 0.068 0.000 0.898 74 R CB 2.459 32.793 30.300 0.057 0.000 1.222 74 R HN -0.131 nan 8.270 nan 0.000 0.455 75 D N 0.403 120.759 120.400 -0.073 0.000 2.476 75 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 75 D C -0.708 175.575 176.300 -0.028 0.000 1.291 75 D CA -0.300 53.653 54.000 -0.080 0.000 0.939 75 D CB 1.400 42.138 40.800 -0.102 0.000 1.221 75 D HN 0.389 nan 8.370 nan 0.000 0.567 76 S N 3.668 119.355 115.700 -0.022 0.000 2.952 76 S HA 0.070 4.540 4.470 -0.000 0.000 0.251 76 S C 1.582 176.169 174.600 -0.022 0.000 1.021 76 S CA -0.479 57.701 58.200 -0.034 0.000 1.067 76 S CB 0.204 63.377 63.200 -0.044 0.000 1.002 76 S HN 0.540 nan 8.310 nan 0.000 0.574 77 L N 1.508 122.734 121.223 0.005 0.000 2.021 77 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 77 L C 1.453 178.390 176.870 0.112 0.000 1.074 77 L CA 2.075 56.938 54.840 0.038 0.000 0.760 77 L CB -0.372 41.680 42.059 -0.012 0.000 0.889 77 L HN 0.451 nan 8.230 nan 0.000 0.433 78 L N -1.506 119.758 121.223 0.069 0.000 2.463 78 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 78 L C 0.961 177.850 176.870 0.032 0.000 1.088 78 L CA -0.204 54.705 54.840 0.114 0.000 0.849 78 L CB -0.194 41.907 42.059 0.069 0.000 1.012 78 L HN 0.243 nan 8.230 nan 0.000 0.468 79 Q N 1.820 121.565 119.800 -0.092 0.000 2.263 79 Q HA 0.020 4.360 4.340 -0.000 0.000 0.289 79 Q C -0.704 174.952 176.000 -0.573 0.000 1.061 79 Q CA 0.028 55.712 55.803 -0.199 0.000 0.927 79 Q CB 0.387 29.033 28.738 -0.154 0.000 1.154 79 Q HN 0.212 nan 8.270 nan 0.000 0.378 80 D N 0.710 120.794 120.400 -0.526 0.000 2.382 80 D HA 0.290 4.930 4.640 -0.000 0.000 0.240 80 D C 1.146 177.004 176.300 -0.735 0.000 1.146 80 D CA 1.215 54.692 54.000 -0.872 0.000 0.897 80 D CB 0.670 41.381 40.800 -0.148 0.000 1.197 80 D HN 0.696 nan 8.370 nan 0.000 0.432 81 G N 0.764 109.153 108.800 -0.685 0.000 4.677 81 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.215 81 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.215 81 G C 1.174 175.998 174.900 -0.125 0.000 1.506 81 G CA 0.133 45.113 45.100 -0.200 0.000 1.016 81 G HN 0.512 nan 8.290 nan 0.000 0.653 82 E N -0.269 119.792 120.200 -0.232 0.000 2.014 82 E HA 0.181 4.531 4.350 -0.000 0.000 0.190 82 E C 1.171 177.858 176.600 0.144 0.000 0.980 82 E CA 1.136 57.554 56.400 0.030 0.000 0.807 82 E CB -0.135 29.550 29.700 -0.026 0.000 0.770 82 E HN 0.738 nan 8.360 nan 0.000 0.451 83 F N 0.146 120.141 119.950 0.076 0.000 3.074 83 F HA -0.239 4.288 4.527 -0.000 0.000 0.289 83 F C 0.267 176.080 175.800 0.021 0.000 0.863 83 F CA 0.797 58.812 58.000 0.025 0.000 1.121 83 F CB -2.200 36.797 39.000 -0.003 0.000 1.169 83 F HN -0.091 nan 8.300 nan 0.000 0.570 84 S N -0.383 115.411 115.700 0.157 0.000 2.618 84 S HA 0.897 5.367 4.470 -0.000 0.000 0.277 84 S C -0.633 173.984 174.600 0.027 0.000 1.138 84 S CA -0.611 57.651 58.200 0.102 0.000 0.844 84 S CB 3.102 66.401 63.200 0.165 0.000 1.127 84 S HN 0.548 nan 8.310 nan 0.000 0.474 85 M N 1.770 121.363 119.600 -0.011 0.000 2.326 85 M HA 0.583 5.063 4.480 -0.000 0.000 0.292 85 M C -2.376 173.897 176.300 -0.044 0.000 1.081 85 M CA -0.297 54.971 55.300 -0.053 0.000 0.919 85 M CB 1.983 34.514 32.600 -0.114 0.000 1.634 85 M HN 0.616 nan 8.290 nan 0.000 0.451 86 D N 5.574 125.955 120.400 -0.032 0.000 2.308 86 D HA 0.638 5.278 4.640 -0.000 0.000 0.242 86 D C -1.021 175.271 176.300 -0.014 0.000 1.059 86 D CA -0.016 53.980 54.000 -0.006 0.000 0.830 86 D CB 1.941 42.752 40.800 0.018 0.000 1.161 86 D HN 0.510 nan 8.370 nan 0.000 0.494 87 L N 1.320 122.540 121.223 -0.004 0.000 2.279 87 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 87 L C 0.219 177.110 176.870 0.036 0.000 1.019 87 L CA -0.888 53.951 54.840 -0.001 0.000 0.823 87 L CB 1.707 43.752 42.059 -0.022 0.000 1.358 87 L HN 0.038 nan 8.230 nan 0.000 0.432 88 R N -0.282 120.238 120.500 0.034 0.000 2.532 88 R HA 0.476 4.816 4.340 -0.000 0.000 0.297 88 R C -0.809 175.514 176.300 0.039 0.000 0.984 88 R CA -0.672 55.452 56.100 0.040 0.000 0.884 88 R CB 1.959 32.270 30.300 0.019 0.000 1.182 88 R HN 0.812 nan 8.270 nan 0.000 0.442 89 T N -0.131 114.461 114.554 0.064 0.000 2.855 89 T HA 0.080 4.430 4.350 -0.000 0.000 0.322 89 T C 0.287 174.989 174.700 0.004 0.000 1.088 89 T CA -0.248 61.886 62.100 0.057 0.000 1.104 89 T CB 0.952 69.895 68.868 0.124 0.000 0.996 89 T HN 0.361 nan 8.240 nan 0.000 0.549 90 K N 1.527 121.932 120.400 0.008 0.000 2.211 90 K HA 0.521 4.841 4.320 -0.000 0.000 0.275 90 K C -0.393 176.195 176.600 -0.020 0.000 1.024 90 K CA -0.469 55.814 56.287 -0.008 0.000 0.887 90 K CB 1.311 33.814 32.500 0.005 0.000 1.084 90 K HN 0.621 nan 8.250 nan 0.000 0.463 91 S N 0.484 116.158 115.700 -0.043 0.000 2.689 91 S HA 0.395 4.865 4.470 -0.000 0.000 0.306 91 S C -0.208 174.370 174.600 -0.036 0.000 1.104 91 S CA -0.908 57.262 58.200 -0.050 0.000 0.973 91 S CB 1.580 64.721 63.200 -0.099 0.000 1.121 91 S HN 0.724 nan 8.310 nan 0.000 0.523 92 T N -0.519 114.016 114.554 -0.032 0.000 2.729 92 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 92 T C 0.823 175.506 174.700 -0.029 0.000 1.013 92 T CA -0.461 61.625 62.100 -0.023 0.000 0.957 92 T CB -0.356 68.502 68.868 -0.017 0.000 1.130 92 T HN 0.707 nan 8.240 nan 0.000 0.526 93 G N -0.754 108.033 108.800 -0.022 0.000 2.305 93 G HA2 0.391 4.351 3.960 -0.000 0.000 0.281 93 G HA3 0.391 4.351 3.960 -0.000 0.000 0.281 93 G C 1.219 176.102 174.900 -0.029 0.000 1.085 93 G CA -0.191 44.895 45.100 -0.023 0.000 1.211 93 G HN 1.856 nan 8.290 nan 0.000 0.421 94 G N 1.194 109.971 108.800 -0.037 0.000 2.179 94 G HA2 0.090 4.050 3.960 -0.000 0.000 0.260 94 G HA3 0.090 4.050 3.960 -0.000 0.000 0.260 94 G C 0.783 175.649 174.900 -0.057 0.000 0.977 94 G CA 0.489 45.563 45.100 -0.043 0.000 0.641 94 G HN 1.885 nan 8.290 nan 0.000 0.533 95 A N 1.140 123.922 122.820 -0.063 0.000 2.407 95 A HA 0.660 4.980 4.320 -0.000 0.000 0.248 95 A C -1.175 176.321 177.584 -0.147 0.000 1.082 95 A CA -0.445 51.543 52.037 -0.082 0.000 0.785 95 A CB 0.316 19.277 19.000 -0.066 0.000 1.020 95 A HN 0.304 nan 8.150 nan 0.000 0.489 96 P HA 0.264 nan 4.420 nan 0.000 0.280 96 P C -0.136 176.776 177.300 -0.647 0.000 1.244 96 P CA 0.071 62.962 63.100 -0.348 0.000 0.784 96 P CB 0.916 32.429 31.700 -0.312 0.000 0.913 97 T N -0.060 114.141 114.554 -0.587 0.000 2.944 97 T HA 0.720 5.070 4.350 -0.000 0.000 0.284 97 T C -0.426 173.790 174.700 -0.807 0.000 1.010 97 T CA -0.505 61.222 62.100 -0.621 0.000 1.025 97 T CB 0.629 69.343 68.868 -0.257 0.000 1.079 97 T HN 0.135 nan 8.240 nan 0.000 0.516 98 F N 0.150 120.090 119.950 -0.016 0.000 2.563 98 F HA 0.493 5.020 4.527 -0.001 0.000 0.316 98 F C 0.418 176.220 175.800 0.003 0.000 1.076 98 F CA -1.392 56.600 58.000 -0.013 0.000 0.921 98 F CB 1.495 40.481 39.000 -0.023 0.000 1.209 98 F HN 0.443 nan 8.300 nan 0.000 0.462 99 N N 1.101 119.929 118.700 0.214 0.000 2.499 99 N HA 0.522 5.262 4.740 -0.000 0.000 0.281 99 N C -1.064 174.534 175.510 0.147 0.000 1.098 99 N CA -0.101 53.030 53.050 0.135 0.000 0.979 99 N CB 1.989 40.537 38.487 0.103 0.000 1.121 99 N HN 0.285 nan 8.380 nan 0.000 0.466 100 V N 1.263 121.252 119.914 0.125 0.000 2.789 100 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 100 V C -0.077 176.065 176.094 0.080 0.000 1.073 100 V CA -0.538 61.847 62.300 0.142 0.000 0.921 100 V CB 2.333 34.265 31.823 0.182 0.000 1.009 100 V HN 0.611 nan 8.190 nan 0.000 0.426 101 T N 3.204 117.799 114.554 0.068 0.000 2.886 101 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 101 T C -0.971 173.714 174.700 -0.025 0.000 1.012 101 T CA -0.391 61.725 62.100 0.027 0.000 0.982 101 T CB 1.873 70.770 68.868 0.049 0.000 1.018 101 T HN 0.358 nan 8.240 nan 0.000 0.451 102 V N 3.211 123.092 119.914 -0.055 0.000 2.487 102 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 102 V C -0.066 175.989 176.094 -0.065 0.000 1.028 102 V CA -0.589 61.642 62.300 -0.115 0.000 0.860 102 V CB 1.994 33.715 31.823 -0.171 0.000 0.991 102 V HN 0.982 nan 8.190 nan 0.000 0.427 103 T N 4.837 119.351 114.554 -0.067 0.000 2.863 103 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 103 T C -0.594 174.054 174.700 -0.087 0.000 1.009 103 T CA -0.657 61.433 62.100 -0.017 0.000 0.989 103 T CB 1.738 70.628 68.868 0.037 0.000 1.004 103 T HN 0.603 nan 8.240 nan 0.000 0.455 104 K N 2.628 122.988 120.400 -0.066 0.000 2.235 104 K HA 0.543 4.863 4.320 -0.000 0.000 0.266 104 K C 0.224 176.699 176.600 -0.209 0.000 0.980 104 K CA -0.464 55.721 56.287 -0.170 0.000 0.849 104 K CB 1.121 33.513 32.500 -0.180 0.000 1.098 104 K HN 0.850 nan 8.250 nan 0.000 0.445 105 T N -0.307 114.152 114.554 -0.158 0.000 2.893 105 T HA 0.205 4.555 4.350 -0.000 0.000 0.281 105 T C 0.938 175.584 174.700 -0.090 0.000 1.027 105 T CA -0.428 61.575 62.100 -0.161 0.000 0.953 105 T CB 0.523 69.336 68.868 -0.092 0.000 1.434 105 T HN 0.500 nan 8.240 nan 0.000 0.597 106 D N 0.445 120.794 120.400 -0.084 0.000 2.117 106 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 106 D C 1.514 177.794 176.300 -0.033 0.000 0.987 106 D CA 1.300 55.263 54.000 -0.062 0.000 0.829 106 D CB 0.080 40.830 40.800 -0.084 0.000 0.961 106 D HN 0.579 nan 8.370 nan 0.000 0.460 107 K N -0.220 120.161 120.400 -0.032 0.000 2.402 107 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 107 K C 0.499 176.954 176.600 -0.240 0.000 1.056 107 K CA 0.093 56.279 56.287 -0.168 0.000 1.069 107 K CB 1.560 34.106 32.500 0.076 0.000 0.888 107 K HN 0.129 nan 8.250 nan 0.000 0.546 108 T N -1.994 112.540 114.554 -0.034 0.000 2.812 108 T HA 0.562 4.912 4.350 -0.000 0.000 0.294 108 T C -1.400 173.236 174.700 -0.107 0.000 1.159 108 T CA -0.924 61.041 62.100 -0.226 0.000 1.008 108 T CB 1.491 70.023 68.868 -0.559 0.000 1.289 108 T HN -0.198 nan 8.240 nan 0.000 0.514 109 L N 1.514 122.580 121.223 -0.261 0.000 2.341 109 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 109 L C -0.582 176.121 176.870 -0.277 0.000 1.005 109 L CA -0.915 53.755 54.840 -0.283 0.000 0.818 109 L CB 1.824 43.694 42.059 -0.317 0.000 1.259 109 L HN 0.734 nan 8.230 nan 0.000 0.418 110 V N 5.299 125.086 119.914 -0.212 0.000 2.394 110 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 110 V C -0.206 175.772 176.094 -0.193 0.000 1.031 110 V CA -0.615 61.581 62.300 -0.172 0.000 0.881 110 V CB 1.522 33.293 31.823 -0.087 0.000 0.982 110 V HN 0.447 nan 8.190 nan 0.000 0.451 111 L N 5.795 126.861 121.223 -0.261 0.000 2.346 111 L HA 0.749 5.089 4.340 -0.000 0.000 0.274 111 L C -0.657 176.128 176.870 -0.142 0.000 1.007 111 L CA -0.374 54.229 54.840 -0.395 0.000 0.818 111 L CB 1.807 43.241 42.059 -1.042 0.000 1.284 111 L HN 0.519 nan 8.230 nan 0.000 0.424 112 L N 2.885 124.123 121.223 0.026 0.000 2.455 112 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 112 L C -1.239 175.817 176.870 0.311 0.000 0.968 112 L CA -0.296 54.681 54.840 0.229 0.000 0.827 112 L CB 1.936 44.067 42.059 0.119 0.000 1.317 112 L HN 0.679 nan 8.230 nan 0.000 0.407 113 M N 3.135 122.902 119.600 0.279 0.000 2.321 113 M HA 0.714 5.194 4.480 -0.000 0.000 0.315 113 M C -0.197 176.107 176.300 0.006 0.000 1.052 113 M CA -0.457 54.911 55.300 0.113 0.000 0.936 113 M CB 1.657 34.187 32.600 -0.118 0.000 1.639 113 M HN 0.780 nan 8.290 nan 0.000 0.433 114 G N 3.501 112.321 108.800 0.033 0.000 2.502 114 G HA2 0.459 4.419 3.960 -0.000 0.000 0.305 114 G HA3 0.459 4.419 3.960 -0.000 0.000 0.305 114 G C -0.938 173.933 174.900 -0.048 0.000 1.190 114 G CA -0.641 44.469 45.100 0.017 0.000 0.933 114 G HN 0.714 nan 8.290 nan 0.000 0.503 115 K N -0.338 120.046 120.400 -0.027 0.000 2.102 115 K HA 0.188 4.508 4.320 -0.000 0.000 0.244 115 K C 0.478 177.209 176.600 0.218 0.000 1.021 115 K CA -0.322 55.951 56.287 -0.024 0.000 0.913 115 K CB 0.934 33.423 32.500 -0.019 0.000 1.062 115 K HN 0.639 nan 8.250 nan 0.000 0.485 116 E N -0.024 120.391 120.200 0.358 0.000 2.442 116 E HA -0.055 4.295 4.350 -0.000 0.000 0.262 116 E C 0.444 177.106 176.600 0.104 0.000 1.004 116 E CA 0.906 57.478 56.400 0.288 0.000 0.928 116 E CB 0.142 29.968 29.700 0.211 0.000 0.937 116 E HN 0.710 nan 8.360 nan 0.000 0.446 117 G N 2.570 111.387 108.800 0.028 0.000 2.168 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 117 G C 0.009 174.861 174.900 -0.080 0.000 0.977 117 G CA 0.241 45.314 45.100 -0.045 0.000 0.659 117 G HN 0.467 nan 8.290 nan 0.000 0.533 118 V N 1.438 121.343 119.914 -0.016 0.000 2.407 118 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 118 V C 0.910 177.000 176.094 -0.006 0.000 1.037 118 V CA -0.971 61.335 62.300 0.009 0.000 0.900 118 V CB 0.920 32.781 31.823 0.062 0.000 0.983 118 V HN 0.406 nan 8.190 nan 0.000 0.459 119 H N 2.874 121.967 119.070 0.037 0.000 2.972 119 H HA 0.117 4.673 4.556 0.000 0.000 0.343 119 H C 1.419 176.769 175.328 0.036 0.000 1.054 119 H CA 1.201 57.267 56.048 0.031 0.000 1.412 119 H CB 0.764 30.538 29.762 0.021 0.000 1.385 119 H HN 0.793 nan 8.280 nan 0.000 0.600 120 G N 2.176 111.069 108.800 0.155 0.000 2.408 120 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 120 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 120 G C 1.921 176.875 174.900 0.090 0.000 1.150 120 G CA 0.557 45.718 45.100 0.102 0.000 0.776 120 G HN 0.748 nan 8.290 nan 0.000 0.542 121 G N 0.676 109.531 108.800 0.092 0.000 2.450 121 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 121 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 121 G C 1.713 176.634 174.900 0.036 0.000 1.130 121 G CA 1.076 46.199 45.100 0.038 0.000 0.760 121 G HN 0.439 nan 8.290 nan 0.000 0.557 122 L N 0.197 121.464 121.223 0.074 0.000 2.127 122 L HA 0.206 4.546 4.340 -0.000 0.000 0.203 122 L C 2.511 179.425 176.870 0.073 0.000 1.080 122 L CA 0.799 55.680 54.840 0.068 0.000 0.768 122 L CB -0.121 41.996 42.059 0.097 0.000 0.924 122 L HN 0.032 nan 8.230 nan 0.000 0.444 123 I N 0.316 120.936 120.570 0.084 0.000 2.226 123 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 123 I C 2.396 178.560 176.117 0.079 0.000 1.100 123 I CA 1.358 62.708 61.300 0.083 0.000 1.374 123 I CB -1.708 36.346 38.000 0.090 0.000 1.057 123 I HN 0.518 nan 8.210 nan 0.000 0.413 124 N N 1.814 120.554 118.700 0.067 0.000 2.069 124 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 124 N C 1.938 177.494 175.510 0.076 0.000 1.031 124 N CA 1.789 54.874 53.050 0.059 0.000 0.852 124 N CB -0.051 38.448 38.487 0.020 0.000 1.018 124 N HN 0.403 nan 8.380 nan 0.000 0.423 125 K N 0.961 121.391 120.400 0.050 0.000 2.032 125 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 125 K C 1.912 178.588 176.600 0.127 0.000 1.048 125 K CA 1.333 57.659 56.287 0.064 0.000 0.927 125 K CB -0.023 32.496 32.500 0.032 0.000 0.712 125 K HN 0.141 nan 8.250 nan 0.000 0.441 126 K N 0.105 120.567 120.400 0.103 0.000 2.148 126 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 126 K C 2.344 179.017 176.600 0.121 0.000 1.050 126 K CA 1.199 57.548 56.287 0.103 0.000 0.942 126 K CB -0.235 32.314 32.500 0.081 0.000 0.724 126 K HN 0.244 nan 8.250 nan 0.000 0.446 127 C N 0.251 119.627 119.300 0.127 0.000 2.476 127 C HA -0.109 4.351 4.460 -0.000 0.000 0.278 127 C C 2.465 177.545 174.990 0.151 0.000 1.274 127 C CA 0.359 59.447 59.018 0.116 0.000 1.713 127 C CB -0.760 27.035 27.740 0.092 0.000 2.039 127 C HN 0.514 nan 8.230 nan 0.000 0.484 128 Y N 1.824 122.153 120.300 0.049 0.000 2.097 128 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 128 Y C 2.365 178.310 175.900 0.075 0.000 1.152 128 Y CA 2.467 60.603 58.100 0.061 0.000 1.136 128 Y CB -0.491 38.004 38.460 0.057 0.000 0.975 128 Y HN 0.464 nan 8.280 nan 0.000 0.498 129 E N -0.992 119.358 120.200 0.250 0.000 2.204 129 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 129 E C 2.017 178.682 176.600 0.109 0.000 0.989 129 E CA 1.192 57.682 56.400 0.150 0.000 0.824 129 E CB -0.211 29.585 29.700 0.160 0.000 0.756 129 E HN 0.447 nan 8.360 nan 0.000 0.477 130 M N 0.941 120.610 119.600 0.115 0.000 2.156 130 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 130 M C 2.099 178.476 176.300 0.128 0.000 1.067 130 M CA 1.428 56.814 55.300 0.143 0.000 1.131 130 M CB -0.314 32.368 32.600 0.137 0.000 1.368 130 M HN 0.049 nan 8.290 nan 0.000 0.416 131 A N -1.090 121.754 122.820 0.041 0.000 1.902 131 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 131 A C 2.246 179.805 177.584 -0.042 0.000 1.181 131 A CA 2.207 54.229 52.037 -0.024 0.000 0.623 131 A CB -1.151 17.807 19.000 -0.071 0.000 0.818 131 A HN 0.569 nan 8.150 nan 0.000 0.443 132 S N -1.205 114.445 115.700 -0.083 0.000 2.383 132 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 132 S C 1.879 176.499 174.600 0.033 0.000 1.030 132 S CA 1.653 59.806 58.200 -0.078 0.000 1.002 132 S CB -0.513 62.621 63.200 -0.111 0.000 0.829 132 S HN 0.857 nan 8.310 nan 0.000 0.467 133 H N 1.417 120.497 119.070 0.018 0.000 2.321 133 H HA 0.070 4.626 4.556 0.000 0.000 0.300 133 H C 1.817 177.199 175.328 0.090 0.000 1.087 133 H CA 1.520 57.615 56.048 0.078 0.000 1.319 133 H CB -0.336 29.507 29.762 0.134 0.000 1.379 133 H HN 0.266 nan 8.280 nan 0.000 0.501 134 L N -0.172 121.095 121.223 0.074 0.000 2.093 134 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 134 L C 2.557 179.455 176.870 0.047 0.000 1.085 134 L CA 1.203 56.066 54.840 0.038 0.000 0.755 134 L CB -0.333 41.750 42.059 0.039 0.000 0.904 134 L HN 0.215 nan 8.230 nan 0.000 0.435 135 R N -0.022 120.477 120.500 -0.002 0.000 2.249 135 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 135 R C 2.252 178.537 176.300 -0.024 0.000 1.121 135 R CA 0.834 56.920 56.100 -0.023 0.000 0.997 135 R CB -0.272 29.985 30.300 -0.071 0.000 0.867 135 R HN 0.398 nan 8.270 nan 0.000 0.465 136 R N -0.270 120.207 120.500 -0.039 0.000 2.153 136 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 136 R C 1.214 177.498 176.300 -0.026 0.000 1.072 136 R CA 1.055 57.127 56.100 -0.046 0.000 0.990 136 R CB 0.262 30.513 30.300 -0.081 0.000 0.889 136 R HN 0.068 nan 8.270 nan 0.000 0.452 137 S N 0.966 116.676 115.700 0.017 0.000 2.614 137 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 137 S C 0.137 174.786 174.600 0.081 0.000 0.952 137 S CA -0.298 57.956 58.200 0.090 0.000 0.949 137 S CB 0.520 63.836 63.200 0.193 0.000 0.786 137 S HN 0.189 nan 8.310 nan 0.000 0.478 138 Q N 0.479 120.275 119.800 -0.007 0.000 2.453 138 Q HA -0.202 4.138 4.340 -0.000 0.000 0.350 138 Q C -1.576 174.279 176.000 -0.242 0.000 1.447 138 Q CA 0.805 56.540 55.803 -0.113 0.000 0.968 138 Q CB -1.458 27.179 28.738 -0.168 0.000 1.175 138 Q HN 0.655 nan 8.270 nan 0.000 0.354 139 Y N 0.000 120.323 120.300 0.038 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.149 58.100 0.081 0.000 1.940 139 Y CB 0.000 38.617 38.460 0.262 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758