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 3hux_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.301 176.300 0.001 0.000 2.045 5 D CA 0.000 54.001 54.000 0.001 0.000 0.868 5 D CB 0.000 40.801 40.800 0.001 0.000 0.688 6 L N -0.981 120.243 121.223 0.001 0.000 2.786 6 L HA 0.623 4.963 4.340 -0.000 0.000 0.259 6 L C 0.470 177.341 176.870 0.001 0.000 1.099 6 L CA -0.867 53.973 54.840 0.001 0.000 0.995 6 L CB 0.913 42.972 42.059 0.001 0.000 1.580 6 L HN 0.177 nan 8.230 nan 0.000 0.373 7 R N 1.101 121.602 120.500 0.001 0.000 2.084 7 R HA 0.281 4.620 4.340 -0.000 0.000 0.209 7 R C -2.014 174.287 176.300 0.001 0.000 1.173 7 R CA 0.287 56.388 56.100 0.001 0.000 1.053 7 R CB -0.987 29.313 30.300 0.001 0.000 0.948 7 R HN 0.504 nan 8.270 nan 0.000 0.460 8 P HA 0.221 nan 4.420 nan 0.000 0.252 8 P C -1.474 175.827 177.300 0.001 0.000 1.727 8 P CA 0.256 63.356 63.100 0.001 0.000 1.134 8 P CB -0.372 31.328 31.700 0.001 0.000 1.876 9 N N 1.848 120.548 118.700 0.001 0.000 2.183 9 N HA 0.043 4.783 4.740 -0.000 0.000 0.214 9 N C -2.206 173.305 175.510 0.001 0.000 1.441 9 N CA -0.371 52.679 53.050 0.001 0.000 1.255 9 N CB -1.315 37.173 38.487 0.001 0.000 1.072 9 N HN 0.063 nan 8.380 nan 0.000 0.650 10 P HA 0.349 nan 4.420 nan 0.000 0.223 10 P C 0.675 177.976 177.300 0.002 0.000 1.148 10 P CA 0.681 63.782 63.100 0.002 0.000 0.870 10 P CB -0.066 31.635 31.700 0.002 0.000 0.859 11 G N 1.599 110.400 108.800 0.002 0.000 2.945 11 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.304 11 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.304 11 G C 0.463 175.364 174.900 0.002 0.000 0.260 11 G CA 0.054 45.155 45.100 0.002 0.000 1.210 11 G HN 0.496 nan 8.290 nan 0.000 0.218 12 A N 2.879 125.701 122.820 0.002 0.000 2.616 12 A HA 0.262 4.582 4.320 -0.000 0.000 0.234 12 A C 1.070 178.656 177.584 0.003 0.000 1.024 12 A CA 0.881 52.919 52.037 0.002 0.000 0.758 12 A CB -0.063 18.939 19.000 0.003 0.000 0.939 12 A HN 1.362 nan 8.150 nan 0.000 0.510 13 N N 1.390 120.092 118.700 0.003 0.000 2.458 13 N HA 0.386 5.126 4.740 -0.000 0.000 0.271 13 N C 0.644 176.156 175.510 0.003 0.000 1.210 13 N CA -0.326 52.726 53.050 0.003 0.000 0.978 13 N CB 0.859 39.348 38.487 0.003 0.000 1.206 13 N HN 0.744 nan 8.380 nan 0.000 0.536 14 K N -0.454 119.948 120.400 0.003 0.000 7.912 14 K HA -0.341 3.979 4.320 -0.000 0.000 0.411 14 K C -0.475 176.128 176.600 0.004 0.000 0.571 14 K CA 2.084 58.373 56.287 0.003 0.000 1.414 14 K CB -0.474 32.028 32.500 0.004 0.000 0.802 14 K HN 0.730 nan 8.250 nan 0.000 1.004 15 R N -0.117 120.385 120.500 0.004 0.000 2.483 15 R HA 0.194 4.534 4.340 -0.000 0.000 0.303 15 R C 0.221 176.523 176.300 0.004 0.000 0.987 15 R CA -0.433 55.669 56.100 0.004 0.000 0.881 15 R CB 1.434 31.737 30.300 0.005 0.000 1.177 15 R HN 0.408 nan 8.270 nan 0.000 0.451 16 R N 1.203 121.706 120.500 0.004 0.000 2.316 16 R HA 0.171 4.511 4.340 -0.000 0.000 0.201 16 R C 0.778 177.080 176.300 0.004 0.000 0.888 16 R CA -0.233 55.870 56.100 0.004 0.000 1.041 16 R CB -0.067 30.235 30.300 0.003 0.000 1.115 16 R HN 0.414 nan 8.270 nan 0.000 0.559 17 K N 1.109 121.511 120.400 0.005 0.000 2.887 17 K HA -0.249 4.071 4.320 -0.000 0.000 0.265 17 K C 0.261 176.863 176.600 0.005 0.000 1.023 17 K CA 1.020 57.310 56.287 0.005 0.000 0.787 17 K CB -0.714 31.790 32.500 0.006 0.000 1.213 17 K HN 0.194 nan 8.250 nan 0.000 0.462 18 R N 0.461 120.963 120.500 0.004 0.000 2.460 18 R HA -0.068 4.272 4.340 -0.000 0.000 0.214 18 R C -0.246 176.056 176.300 0.003 0.000 1.255 18 R CA 1.178 57.280 56.100 0.004 0.000 1.229 18 R CB -1.097 29.205 30.300 0.003 0.000 0.803 18 R HN 0.316 nan 8.270 nan 0.000 0.491 19 V N -1.560 118.356 119.914 0.004 0.000 2.304 19 V HA 0.551 4.671 4.120 -0.000 0.000 0.269 19 V C 1.020 177.115 176.094 0.003 0.000 1.036 19 V CA -0.946 61.357 62.300 0.004 0.000 0.840 19 V CB 1.076 32.903 31.823 0.005 0.000 1.036 19 V HN 0.116 nan 8.190 nan 0.000 0.466 20 G N 3.670 112.471 108.800 0.001 0.000 2.508 20 G HA2 0.408 4.368 3.960 -0.000 0.000 0.278 20 G HA3 0.408 4.368 3.960 -0.000 0.000 0.278 20 G C -0.245 174.652 174.900 -0.005 0.000 1.389 20 G CA -0.954 44.145 45.100 -0.001 0.000 1.050 20 G HN 0.704 nan 8.290 nan 0.000 0.522 21 R N 0.108 120.601 120.500 -0.011 0.000 2.287 21 R HA 0.364 4.704 4.340 -0.000 0.000 0.316 21 R C 0.205 176.488 176.300 -0.027 0.000 1.050 21 R CA -0.318 55.769 56.100 -0.021 0.000 0.983 21 R CB 0.388 30.668 30.300 -0.033 0.000 1.140 21 R HN 0.556 nan 8.270 nan 0.000 0.528 22 G N 3.132 111.921 108.800 -0.019 0.000 2.390 22 G HA2 0.309 4.269 3.960 -0.000 0.000 0.270 22 G HA3 0.309 4.269 3.960 -0.000 0.000 0.270 22 G C -2.168 172.714 174.900 -0.029 0.000 1.211 22 G CA -0.966 44.122 45.100 -0.020 0.000 0.842 22 G HN 0.434 nan 8.290 nan 0.000 0.519 23 P HA 0.256 nan 4.420 nan 0.000 0.285 23 P C 0.244 177.525 177.300 -0.032 0.000 1.758 23 P CA -0.219 62.853 63.100 -0.047 0.000 1.278 23 P CB 1.207 32.865 31.700 -0.070 0.000 1.620 24 G N -0.333 108.456 108.800 -0.018 0.000 2.522 24 G HA2 0.532 4.492 3.960 -0.000 0.000 0.318 24 G HA3 0.532 4.492 3.960 -0.000 0.000 0.318 24 G C -0.847 174.053 174.900 0.000 0.000 1.192 24 G CA -0.493 44.601 45.100 -0.010 0.000 0.988 24 G HN 0.122 nan 8.290 nan 0.000 0.480 25 S N 0.577 116.278 115.700 0.002 0.000 2.798 25 S HA 0.249 4.719 4.470 -0.000 0.000 0.291 25 S C 0.989 175.602 174.600 0.023 0.000 0.894 25 S CA 0.174 58.386 58.200 0.020 0.000 0.838 25 S CB -0.091 63.133 63.200 0.040 0.000 1.047 25 S HN 1.390 nan 8.310 nan 0.000 0.482 26 G N 1.905 110.728 108.800 0.038 0.000 2.780 26 G HA2 0.133 4.093 3.960 -0.000 0.000 0.205 26 G HA3 0.133 4.093 3.960 -0.000 0.000 0.205 26 G C 0.258 175.204 174.900 0.078 0.000 1.158 26 G CA 1.110 46.235 45.100 0.042 0.000 0.812 26 G HN 1.008 nan 8.290 nan 0.000 0.521 27 H N -2.092 116.974 119.070 -0.007 0.000 3.149 27 H HA 0.509 5.065 4.556 -0.000 0.000 0.334 27 H C 0.494 175.817 175.328 -0.009 0.000 1.000 27 H CA 0.480 56.524 56.048 -0.006 0.000 1.415 27 H CB 0.947 30.706 29.762 -0.005 0.000 1.819 27 H HN 0.383 nan 8.280 nan 0.000 0.486 28 G N 3.869 112.180 108.800 -0.815 0.000 2.893 28 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.222 28 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.222 28 G C -0.760 173.999 174.900 -0.235 0.000 1.345 28 G CA -0.308 44.525 45.100 -0.445 0.000 1.129 28 G HN 0.498 nan 8.290 nan 0.000 0.560 29 K N 3.031 123.349 120.400 -0.138 0.000 3.192 29 K HA 0.476 4.796 4.320 -0.000 0.000 0.269 29 K C 0.914 177.462 176.600 -0.086 0.000 1.270 29 K CA 0.576 56.797 56.287 -0.109 0.000 1.249 29 K CB -0.272 32.166 32.500 -0.104 0.000 1.528 29 K HN 0.633 nan 8.250 nan 0.000 0.360 30 T N -0.163 114.337 114.554 -0.090 0.000 2.589 30 T HA 0.068 4.418 4.350 -0.000 0.000 0.342 30 T C 1.711 176.386 174.700 -0.042 0.000 1.044 30 T CA -0.067 61.998 62.100 -0.059 0.000 1.020 30 T CB 0.281 69.113 68.868 -0.060 0.000 1.070 30 T HN 0.390 nan 8.240 nan 0.000 0.524 31 A N 1.259 124.063 122.820 -0.027 0.000 2.268 31 A HA -0.372 3.948 4.320 -0.000 0.000 0.292 31 A C 2.231 179.804 177.584 -0.019 0.000 4.069 31 A CA 4.079 56.105 52.037 -0.018 0.000 1.021 31 A CB -2.538 16.454 19.000 -0.014 0.000 0.480 31 A HN 1.360 nan 8.150 nan 0.000 0.425 32 T N -2.659 111.884 114.554 -0.017 0.000 3.052 32 T HA 0.228 4.578 4.350 -0.000 0.000 0.270 32 T C 0.862 175.549 174.700 -0.023 0.000 1.147 32 T CA 1.514 63.607 62.100 -0.013 0.000 1.089 32 T CB -0.327 68.539 68.868 -0.004 0.000 0.875 32 T HN 1.220 nan 8.240 nan 0.000 0.541 33 R N 0.023 120.499 120.500 -0.040 0.000 3.948 33 R HA -0.003 4.337 4.340 -0.000 0.000 0.462 33 R C 0.480 176.718 176.300 -0.104 0.000 0.241 33 R CA 0.778 56.840 56.100 -0.065 0.000 1.455 33 R CB -1.382 28.886 30.300 -0.054 0.000 1.112 33 R HN 0.691 nan 8.270 nan 0.000 0.510 34 G N 2.409 111.100 108.800 -0.183 0.000 2.238 34 G HA2 0.182 4.142 3.960 -0.000 0.000 0.234 34 G HA3 0.182 4.142 3.960 -0.000 0.000 0.234 34 G C -0.332 174.355 174.900 -0.356 0.000 1.181 34 G CA 0.908 45.782 45.100 -0.377 0.000 0.871 34 G HN 0.889 nan 8.290 nan 0.000 0.490 35 H N 0.344 119.406 119.070 -0.013 0.000 1.724 35 H HA -0.235 4.321 4.556 -0.000 0.000 0.166 35 H C 0.650 175.972 175.328 -0.010 0.000 1.869 35 H CA 1.028 57.070 56.048 -0.010 0.000 1.774 35 H CB -0.742 29.016 29.762 -0.006 0.000 2.089 35 H HN 1.030 nan 8.280 nan 0.000 0.906 36 K N -1.556 118.932 120.400 0.148 0.000 5.986 36 K HA 0.003 4.323 4.320 -0.000 0.000 0.697 36 K C 0.500 177.124 176.600 0.039 0.000 2.469 36 K CA 0.878 57.207 56.287 0.070 0.000 1.880 36 K CB -1.278 31.252 32.500 0.050 0.000 2.721 36 K HN 1.202 nan 8.250 nan 0.000 0.159 37 G N 1.367 110.183 108.800 0.026 0.000 4.211 37 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.192 37 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.192 37 G C 0.355 175.261 174.900 0.011 0.000 0.951 37 G CA 0.443 45.552 45.100 0.016 0.000 0.804 37 G HN 0.599 nan 8.290 nan 0.000 0.489 38 Q N -0.542 119.265 119.800 0.012 0.000 2.729 38 Q HA 0.709 5.049 4.340 -0.000 0.000 0.228 38 Q C -0.365 175.639 176.000 0.006 0.000 1.021 38 Q CA -0.193 55.614 55.803 0.008 0.000 0.561 38 Q CB 0.839 29.581 28.738 0.007 0.000 3.921 38 Q HN -0.078 nan 8.270 nan 0.000 0.430 39 K N -0.715 119.689 120.400 0.006 0.000 2.768 39 K HA 0.133 4.453 4.320 -0.000 0.000 0.283 39 K C -1.269 175.334 176.600 0.004 0.000 1.078 39 K CA 0.521 56.810 56.287 0.005 0.000 0.920 39 K CB 1.541 34.042 32.500 0.002 0.000 1.390 39 K HN 0.539 nan 8.250 nan 0.000 0.389 40 S N 1.407 117.109 115.700 0.004 0.000 3.034 40 S HA -0.101 4.369 4.470 -0.000 0.000 0.273 40 S C -0.920 173.685 174.600 0.007 0.000 1.337 40 S CA 0.962 59.164 58.200 0.003 0.000 0.994 40 S CB -0.364 62.836 63.200 -0.001 0.000 1.228 40 S HN 0.488 nan 8.310 nan 0.000 0.696 41 R N 1.225 121.732 120.500 0.012 0.000 2.734 41 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 41 R C 0.187 176.498 176.300 0.019 0.000 1.785 41 R CA 0.351 56.463 56.100 0.020 0.000 1.461 41 R CB 0.166 30.481 30.300 0.025 0.000 1.308 41 R HN 0.556 nan 8.270 nan 0.000 0.586 42 S N -2.042 113.667 115.700 0.015 0.000 2.752 42 S HA 0.247 4.717 4.470 -0.000 0.000 0.242 42 S C 0.804 175.409 174.600 0.009 0.000 0.914 42 S CA 0.187 58.393 58.200 0.011 0.000 1.427 42 S CB 0.910 64.115 63.200 0.007 0.000 1.244 42 S HN 0.576 nan 8.310 nan 0.000 0.655 43 G N -0.160 108.647 108.800 0.011 0.000 4.251 43 G HA2 0.496 4.456 3.960 -0.000 0.000 0.221 43 G HA3 0.496 4.456 3.960 -0.000 0.000 0.221 43 G C 0.368 175.274 174.900 0.010 0.000 0.836 43 G CA 0.295 45.400 45.100 0.009 0.000 1.033 43 G HN 1.692 nan 8.290 nan 0.000 0.759 44 G N -0.687 108.120 108.800 0.012 0.000 2.379 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.609 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.609 44 G C -1.506 173.400 174.900 0.010 0.000 1.484 44 G CA -0.306 44.801 45.100 0.013 0.000 0.921 44 G HN 1.034 nan 8.290 nan 0.000 0.658 45 L N 1.120 122.352 121.223 0.014 0.000 2.362 45 L HA 0.659 4.999 4.340 -0.000 0.000 0.271 45 L C 1.614 178.494 176.870 0.016 0.000 1.002 45 L CA -1.069 53.778 54.840 0.012 0.000 0.818 45 L CB 1.760 43.828 42.059 0.015 0.000 1.298 45 L HN 0.713 nan 8.230 nan 0.000 0.420 46 K N 1.243 121.646 120.400 0.006 0.000 2.207 46 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 46 K C 0.622 177.259 176.600 0.062 0.000 1.046 46 K CA 2.429 58.717 56.287 0.002 0.000 0.929 46 K CB 0.009 32.483 32.500 -0.042 0.000 0.720 46 K HN 0.809 nan 8.250 nan 0.000 0.463 47 D N -3.282 117.168 120.400 0.084 0.000 2.467 47 D HA 0.075 4.715 4.640 -0.000 0.000 0.111 47 D C -1.522 174.821 176.300 0.072 0.000 1.441 47 D CA 0.326 54.397 54.000 0.119 0.000 1.444 47 D CB -0.321 40.613 40.800 0.223 0.000 2.206 47 D HN 0.108 nan 8.370 nan 0.000 0.202 48 P HA 0.211 nan 4.420 nan 0.000 0.209 48 P C 0.838 178.176 177.300 0.064 0.000 1.158 48 P CA 0.492 63.636 63.100 0.074 0.000 0.899 48 P CB 1.331 33.055 31.700 0.041 0.000 0.756 49 R N 0.294 120.809 120.500 0.025 0.000 3.649 49 R HA -0.313 4.027 4.340 -0.000 0.000 0.501 49 R C 2.286 178.573 176.300 -0.022 0.000 0.270 49 R CA 2.948 59.045 56.100 -0.005 0.000 1.034 49 R CB -1.913 28.375 30.300 -0.019 0.000 0.713 49 R HN 0.351 nan 8.270 nan 0.000 0.438 50 R N 0.501 120.958 120.500 -0.072 0.000 2.066 50 R HA 0.119 4.459 4.340 -0.000 0.000 0.224 50 R C 1.011 177.262 176.300 -0.082 0.000 1.122 50 R CA 0.773 56.782 56.100 -0.152 0.000 0.974 50 R CB -0.419 29.668 30.300 -0.354 0.000 0.871 50 R HN 0.074 nan 8.270 nan 0.000 0.435 51 F N 2.067 122.015 119.950 -0.003 0.000 2.440 51 F HA 0.204 4.731 4.527 -0.000 0.000 0.323 51 F C 0.388 176.186 175.800 -0.004 0.000 1.192 51 F CA 0.040 58.038 58.000 -0.003 0.000 1.252 51 F CB 0.330 39.329 39.000 -0.003 0.000 1.214 51 F HN 0.180 nan 8.300 nan 0.000 0.578 52 E N -0.281 120.115 120.200 0.326 0.000 8.584 52 E HA 0.085 4.435 4.350 -0.000 0.000 0.512 52 E C 0.429 177.075 176.600 0.077 0.000 1.302 52 E CA 0.915 57.389 56.400 0.122 0.000 2.409 52 E CB -1.320 28.423 29.700 0.071 0.000 0.984 52 E HN 0.921 nan 8.360 nan 0.000 0.262 53 G N -0.703 108.118 108.800 0.034 0.000 2.612 53 G HA2 0.221 4.181 3.960 -0.000 0.000 0.200 53 G HA3 0.221 4.181 3.960 -0.000 0.000 0.200 53 G C 0.963 175.867 174.900 0.007 0.000 1.053 53 G CA 0.907 46.019 45.100 0.021 0.000 0.707 53 G HN 1.883 nan 8.290 nan 0.000 0.497 54 G N -0.202 108.606 108.800 0.013 0.000 2.138 54 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 54 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 54 G C 0.932 175.841 174.900 0.015 0.000 0.998 54 G CA 1.253 46.350 45.100 -0.006 0.000 0.668 54 G HN 0.821 nan 8.290 nan 0.000 0.516 55 R N 0.247 120.767 120.500 0.034 0.000 2.056 55 R HA 0.403 4.743 4.340 -0.000 0.000 0.220 55 R C 0.849 177.175 176.300 0.044 0.000 1.187 55 R CA 1.330 57.451 56.100 0.034 0.000 0.932 55 R CB -0.125 30.195 30.300 0.034 0.000 0.821 55 R HN 0.427 nan 8.270 nan 0.000 0.449 56 S N -0.790 114.946 115.700 0.061 0.000 3.895 56 S HA -0.009 4.461 4.470 -0.000 0.000 0.096 56 S C 0.152 174.788 174.600 0.060 0.000 0.858 56 S CA 0.386 58.623 58.200 0.062 0.000 0.827 56 S CB 0.004 63.227 63.200 0.038 0.000 1.078 56 S HN 0.655 nan 8.310 nan 0.000 0.717 57 T N -0.184 114.424 114.554 0.090 0.000 9.723 57 T HA -0.362 3.988 4.350 -0.000 0.000 0.319 57 T C 0.631 175.343 174.700 0.020 0.000 1.568 57 T CA 2.335 64.469 62.100 0.057 0.000 1.898 57 T CB -1.220 67.647 68.868 -0.000 0.000 2.243 57 T HN 1.010 nan 8.240 nan 0.000 0.682 58 T N 0.467 115.023 114.554 0.002 0.000 4.187 58 T HA 0.379 4.729 4.350 -0.000 0.000 0.153 58 T C -0.187 174.504 174.700 -0.016 0.000 0.531 58 T CA 0.194 62.291 62.100 -0.005 0.000 0.943 58 T CB -0.397 68.464 68.868 -0.011 0.000 1.243 58 T HN 0.658 nan 8.240 nan 0.000 0.508 59 L N 1.378 122.596 121.223 -0.007 0.000 3.122 59 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 59 L C 1.693 178.563 176.870 -0.001 0.000 1.222 59 L CA -0.101 54.731 54.840 -0.012 0.000 1.028 59 L CB -0.012 42.042 42.059 -0.009 0.000 1.386 59 L HN 0.410 nan 8.230 nan 0.000 0.578 60 M N -0.209 119.391 119.600 0.001 0.000 2.248 60 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 60 M C 0.553 176.853 176.300 -0.001 0.000 1.079 60 M CA 0.404 55.706 55.300 0.003 0.000 1.150 60 M CB -0.299 32.304 32.600 0.005 0.000 1.366 60 M HN 0.231 nan 8.290 nan 0.000 0.433 61 R N 3.296 123.794 120.500 -0.005 0.000 2.585 61 R HA 0.203 4.543 4.340 -0.000 0.000 0.275 61 R C -0.244 176.052 176.300 -0.007 0.000 1.018 61 R CA 0.122 56.218 56.100 -0.006 0.000 1.072 61 R CB -0.758 29.537 30.300 -0.009 0.000 0.953 61 R HN 0.194 nan 8.270 nan 0.000 0.419 62 L N 0.285 121.504 121.223 -0.005 0.000 2.399 62 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 62 L C -1.646 175.220 176.870 -0.006 0.000 1.089 62 L CA -2.247 52.590 54.840 -0.005 0.000 0.802 62 L CB -0.245 41.812 42.059 -0.003 0.000 1.180 62 L HN 0.496 nan 8.230 nan 0.000 0.454 63 P HA 0.177 nan 4.420 nan 0.000 0.225 63 P C 0.824 178.121 177.300 -0.005 0.000 1.768 63 P CA -0.104 62.992 63.100 -0.007 0.000 0.943 63 P CB 0.072 31.768 31.700 -0.006 0.000 1.936 64 K N 1.240 121.637 120.400 -0.004 0.000 2.442 64 K HA -0.137 4.182 4.320 -0.000 0.000 0.199 64 K C 0.755 177.354 176.600 -0.003 0.000 1.044 64 K CA 0.631 56.916 56.287 -0.003 0.000 0.941 64 K CB 0.139 32.638 32.500 -0.003 0.000 0.759 64 K HN -0.041 nan 8.250 nan 0.000 0.472 65 R N 1.245 121.743 120.500 -0.004 0.000 2.753 65 R HA -0.001 4.338 4.340 -0.000 0.000 0.213 65 R C 0.365 176.663 176.300 -0.004 0.000 1.591 65 R CA 0.186 56.284 56.100 -0.004 0.000 1.410 65 R CB -1.567 28.729 30.300 -0.007 0.000 0.985 65 R HN 0.263 nan 8.270 nan 0.000 0.496 66 G N 0.382 109.181 108.800 -0.003 0.000 2.341 66 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.231 66 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.231 66 G C 0.205 175.104 174.900 -0.002 0.000 1.206 66 G CA 0.079 45.178 45.100 -0.002 0.000 0.865 66 G HN 0.602 nan 8.290 nan 0.000 0.515 67 M N 1.376 120.975 119.600 -0.002 0.000 3.968 67 M HA -0.168 4.312 4.480 -0.000 0.000 0.158 67 M C -0.303 175.995 176.300 -0.003 0.000 1.518 67 M CA 0.626 55.925 55.300 -0.002 0.000 1.072 67 M CB -0.537 32.062 32.600 -0.001 0.000 1.340 67 M HN 0.868 nan 8.290 nan 0.000 0.278 68 Q N 2.510 122.308 119.800 -0.004 0.000 2.303 68 Q HA 0.646 4.986 4.340 -0.000 0.000 0.303 68 Q C -0.076 175.920 176.000 -0.005 0.000 0.831 68 Q CA 0.091 55.891 55.803 -0.005 0.000 1.066 68 Q CB 0.834 29.568 28.738 -0.006 0.000 1.354 68 Q HN 1.123 nan 8.270 nan 0.000 0.394 69 G N 0.333 109.130 108.800 -0.005 0.000 2.362 69 G HA2 0.221 4.181 3.960 -0.000 0.000 0.189 69 G HA3 0.221 4.181 3.960 -0.000 0.000 0.189 69 G C -1.288 173.610 174.900 -0.004 0.000 1.374 69 G CA -0.771 44.326 45.100 -0.005 0.000 1.140 69 G HN 0.163 nan 8.290 nan 0.000 0.611 70 Q N 0.500 120.297 119.800 -0.004 0.000 2.547 70 Q HA 0.801 5.141 4.340 -0.000 0.000 0.181 70 Q C 1.171 177.168 176.000 -0.004 0.000 1.005 70 Q CA 0.268 56.069 55.803 -0.004 0.000 1.005 70 Q CB 1.591 30.327 28.738 -0.003 0.000 1.574 70 Q HN 0.875 nan 8.270 nan 0.000 0.499 71 V N -0.368 119.544 119.914 -0.004 0.000 2.743 71 V HA 0.139 4.259 4.120 -0.000 0.000 0.237 71 V C -1.370 174.721 176.094 -0.005 0.000 1.113 71 V CA 0.231 62.529 62.300 -0.004 0.000 1.141 71 V CB -0.743 31.078 31.823 -0.003 0.000 0.873 71 V HN 0.769 nan 8.190 nan 0.000 0.486 72 P HA 0.016 nan 4.420 nan 0.000 0.218 72 P C 0.730 178.025 177.300 -0.007 0.000 1.152 72 P CA 2.078 65.175 63.100 -0.006 0.000 0.857 72 P CB -0.184 31.513 31.700 -0.006 0.000 0.787 73 G N -1.314 107.481 108.800 -0.007 0.000 2.295 73 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.155 73 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.155 73 G C -1.556 173.338 174.900 -0.009 0.000 1.307 73 G CA -0.187 44.908 45.100 -0.009 0.000 1.140 73 G HN 0.385 nan 8.290 nan 0.000 0.470 74 E N 0.053 120.246 120.200 -0.012 0.000 2.175 74 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 74 E C -0.725 175.866 176.600 -0.014 0.000 0.969 74 E CA -0.849 55.543 56.400 -0.013 0.000 0.796 74 E CB 1.326 31.017 29.700 -0.015 0.000 1.104 74 E HN 0.290 nan 8.360 nan 0.000 0.395 75 I N 4.181 124.743 120.570 -0.013 0.000 2.578 75 I HA -0.035 4.134 4.170 -0.000 0.000 0.286 75 I C 0.548 176.654 176.117 -0.017 0.000 1.126 75 I CA 0.546 61.838 61.300 -0.013 0.000 1.380 75 I CB 0.126 38.120 38.000 -0.010 0.000 1.408 75 I HN 0.521 nan 8.210 nan 0.000 0.532 76 K N 8.221 128.610 120.400 -0.018 0.000 2.351 76 K HA 0.217 4.537 4.320 -0.000 0.000 0.287 76 K C -0.120 176.467 176.600 -0.022 0.000 1.068 76 K CA -0.140 56.133 56.287 -0.023 0.000 0.998 76 K CB 0.140 32.626 32.500 -0.023 0.000 0.968 76 K HN 0.659 nan 8.250 nan 0.000 0.464 77 R N 3.309 123.792 120.500 -0.030 0.000 2.836 77 R HA 0.577 4.917 4.340 -0.000 0.000 0.269 77 R C -2.605 173.656 176.300 -0.064 0.000 1.010 77 R CA -1.866 54.211 56.100 -0.039 0.000 0.930 77 R CB 0.354 30.631 30.300 -0.039 0.000 1.218 77 R HN 0.319 nan 8.270 nan 0.000 0.473 78 P HA 0.174 nan 4.420 nan 0.000 0.276 78 P C -1.227 175.856 177.300 -0.361 0.000 1.235 78 P CA -0.453 62.521 63.100 -0.210 0.000 0.772 78 P CB 0.858 32.386 31.700 -0.287 0.000 0.871 79 R N 1.922 122.236 120.500 -0.310 0.000 2.604 79 R HA 0.630 4.970 4.340 -0.000 0.000 0.287 79 R C -0.866 175.204 176.300 -0.384 0.000 0.970 79 R CA -0.846 55.087 56.100 -0.280 0.000 0.946 79 R CB 0.712 30.953 30.300 -0.098 0.000 1.127 79 R HN 0.258 nan 8.270 nan 0.000 0.473 80 Y N 0.327 120.610 120.300 -0.028 0.000 2.409 80 Y HA 0.272 4.822 4.550 -0.000 0.000 0.339 80 Y C -0.105 175.778 175.900 -0.028 0.000 1.033 80 Y CA -1.008 57.065 58.100 -0.045 0.000 1.094 80 Y CB 2.184 40.618 38.460 -0.044 0.000 1.210 80 Y HN 0.579 nan 8.280 nan 0.000 0.456 81 Q N 1.269 121.167 119.800 0.164 0.000 2.290 81 Q HA 0.508 4.848 4.340 -0.000 0.000 0.259 81 Q C 0.723 176.753 176.000 0.050 0.000 0.941 81 Q CA -0.038 55.814 55.803 0.083 0.000 0.912 81 Q CB 1.567 30.345 28.738 0.065 0.000 1.244 81 Q HN 0.890 nan 8.270 nan 0.000 0.441 82 G N 2.252 111.072 108.800 0.033 0.000 2.768 82 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.181 82 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.181 82 G C -0.466 174.428 174.900 -0.010 0.000 1.477 82 G CA 0.456 45.560 45.100 0.007 0.000 0.826 82 G HN 1.159 nan 8.290 nan 0.000 0.600 83 V N 0.151 120.064 119.914 -0.000 0.000 3.434 83 V HA -0.161 3.959 4.120 -0.000 0.000 0.459 83 V C -0.240 175.845 176.094 -0.016 0.000 0.681 83 V CA 0.243 62.543 62.300 -0.000 0.000 1.967 83 V CB -1.391 30.436 31.823 0.007 0.000 2.417 83 V HN 0.772 nan 8.190 nan 0.000 0.495 84 N N 5.018 123.711 118.700 -0.011 0.000 2.472 84 N HA 0.519 5.259 4.740 -0.000 0.000 0.277 84 N C 1.462 176.961 175.510 -0.020 0.000 1.081 84 N CA -0.239 52.804 53.050 -0.013 0.000 0.973 84 N CB 1.145 39.626 38.487 -0.010 0.000 1.105 84 N HN 0.786 nan 8.380 nan 0.000 0.470 85 L N 1.562 122.780 121.223 -0.010 0.000 2.151 85 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 85 L C 2.204 179.045 176.870 -0.048 0.000 1.084 85 L CA 1.533 56.364 54.840 -0.015 0.000 0.764 85 L CB -0.679 41.389 42.059 0.014 0.000 0.891 85 L HN 0.648 nan 8.230 nan 0.000 0.435 86 K N 0.382 120.760 120.400 -0.037 0.000 2.242 86 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 86 K C 1.131 177.685 176.600 -0.076 0.000 1.045 86 K CA 2.211 58.470 56.287 -0.046 0.000 0.930 86 K CB -0.112 32.370 32.500 -0.030 0.000 0.726 86 K HN 0.520 nan 8.250 nan 0.000 0.462 87 D N -0.506 119.839 120.400 -0.092 0.000 2.433 87 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 87 D C 1.211 177.324 176.300 -0.312 0.000 1.114 87 D CA 0.072 53.987 54.000 -0.141 0.000 0.837 87 D CB 0.436 41.195 40.800 -0.069 0.000 0.984 87 D HN 0.118 nan 8.370 nan 0.000 0.505 88 L N 1.076 122.107 121.223 -0.319 0.000 2.313 88 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 88 L C 2.392 178.839 176.870 -0.705 0.000 1.119 88 L CA 0.623 55.098 54.840 -0.608 0.000 0.809 88 L CB -0.631 41.301 42.059 -0.210 0.000 0.933 88 L HN -0.079 nan 8.230 nan 0.000 0.449 89 A N -0.474 122.125 122.820 -0.368 0.000 2.194 89 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 89 A C 2.500 179.914 177.584 -0.283 0.000 1.162 89 A CA 1.378 53.267 52.037 -0.247 0.000 0.674 89 A CB -0.663 18.251 19.000 -0.144 0.000 0.789 89 A HN 0.387 nan 8.150 nan 0.000 0.470 90 R N -0.848 119.372 120.500 -0.467 0.000 2.073 90 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 90 R C -0.194 175.990 176.300 -0.193 0.000 1.134 90 R CA 1.343 57.251 56.100 -0.320 0.000 0.952 90 R CB -0.143 29.966 30.300 -0.318 0.000 0.850 90 R HN 0.566 nan 8.270 nan 0.000 0.433 91 F N -0.593 119.363 119.950 0.011 0.000 2.492 91 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 91 F C -0.632 175.175 175.800 0.012 0.000 1.079 91 F CA -1.357 56.649 58.000 0.011 0.000 0.967 91 F CB 1.242 40.248 39.000 0.011 0.000 1.169 91 F HN -0.181 nan 8.300 nan 0.000 0.472 92 E N 1.451 121.762 120.200 0.186 0.000 2.346 92 E HA 0.591 4.941 4.350 -0.000 0.000 0.239 92 E C -0.229 176.437 176.600 0.110 0.000 0.943 92 E CA -0.291 56.176 56.400 0.110 0.000 0.751 92 E CB 0.531 30.264 29.700 0.054 0.000 1.241 92 E HN 1.004 nan 8.360 nan 0.000 0.423 93 G N 3.305 112.181 108.800 0.126 0.000 3.507 93 G HA2 0.075 4.035 3.960 -0.000 0.000 0.162 93 G HA3 0.075 4.035 3.960 -0.000 0.000 0.162 93 G C -0.799 174.150 174.900 0.082 0.000 1.230 93 G CA -0.399 44.754 45.100 0.087 0.000 1.412 93 G HN 0.329 nan 8.290 nan 0.000 0.723 94 E N 1.225 121.473 120.200 0.080 0.000 2.923 94 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 94 E C -0.219 176.427 176.600 0.078 0.000 1.157 94 E CA -0.552 55.890 56.400 0.070 0.000 0.795 94 E CB 1.396 31.121 29.700 0.041 0.000 1.454 94 E HN 0.572 nan 8.360 nan 0.000 0.386 95 V N 1.755 121.751 119.914 0.137 0.000 2.509 95 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 95 V C -0.054 176.090 176.094 0.082 0.000 1.014 95 V CA 0.417 62.806 62.300 0.148 0.000 1.127 95 V CB 0.211 32.221 31.823 0.311 0.000 0.925 95 V HN 0.530 nan 8.190 nan 0.000 0.480 96 T N 3.395 117.967 114.554 0.030 0.000 2.848 96 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 96 T C -2.832 171.877 174.700 0.015 0.000 0.995 96 T CA -2.333 59.777 62.100 0.017 0.000 0.970 96 T CB 1.687 70.558 68.868 0.005 0.000 0.976 96 T HN 0.559 nan 8.240 nan 0.000 0.441 97 P HA 0.030 nan 4.420 nan 0.000 0.237 97 P C 0.538 177.873 177.300 0.058 0.000 1.149 97 P CA 0.621 63.759 63.100 0.064 0.000 1.254 97 P CB -0.306 31.470 31.700 0.127 0.000 1.382 98 E N 0.750 120.962 120.200 0.019 0.000 1.471 98 E HA -0.097 4.253 4.350 -0.000 0.000 0.231 98 E C 1.067 177.636 176.600 -0.051 0.000 1.060 98 E CA -0.355 56.048 56.400 0.004 0.000 1.360 98 E CB -1.225 28.482 29.700 0.013 0.000 4.400 98 E HN 0.233 nan 8.360 nan 0.000 0.786 99 L N 1.766 122.935 121.223 -0.090 0.000 2.261 99 L HA -0.062 4.278 4.340 -0.000 0.000 0.216 99 L C 1.865 178.575 176.870 -0.266 0.000 1.114 99 L CA 1.023 55.741 54.840 -0.204 0.000 0.777 99 L CB -0.095 41.814 42.059 -0.251 0.000 0.910 99 L HN 0.226 nan 8.230 nan 0.000 0.440 100 L N -0.792 120.356 121.223 -0.123 0.000 2.071 100 L HA -0.098 4.242 4.340 -0.000 0.000 0.201 100 L C 2.817 179.682 176.870 -0.008 0.000 1.076 100 L CA 1.754 56.575 54.840 -0.033 0.000 0.755 100 L CB -1.653 40.440 42.059 0.057 0.000 0.915 100 L HN 0.341 nan 8.230 nan 0.000 0.445 101 V N -0.266 119.650 119.914 0.004 0.000 2.231 101 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 101 V C 2.676 178.767 176.094 -0.006 0.000 1.054 101 V CA 2.308 64.616 62.300 0.013 0.000 1.015 101 V CB -1.062 30.775 31.823 0.022 0.000 0.638 101 V HN 0.452 nan 8.190 nan 0.000 0.444 102 R N 1.101 121.583 120.500 -0.029 0.000 2.139 102 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 102 R C 2.218 178.490 176.300 -0.047 0.000 1.145 102 R CA 1.802 57.878 56.100 -0.040 0.000 0.976 102 R CB -0.744 29.521 30.300 -0.057 0.000 0.866 102 R HN 0.692 nan 8.270 nan 0.000 0.449 103 A N -0.596 122.180 122.820 -0.073 0.000 1.828 103 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 103 A C 1.692 179.290 177.584 0.023 0.000 1.203 103 A CA 1.608 53.615 52.037 -0.051 0.000 0.614 103 A CB -0.603 18.353 19.000 -0.072 0.000 0.844 103 A HN 0.573 nan 8.150 nan 0.000 0.445 104 G N -1.798 107.028 108.800 0.044 0.000 4.207 104 G HA2 0.344 4.304 3.960 -0.000 0.000 0.222 104 G HA3 0.344 4.304 3.960 -0.000 0.000 0.222 104 G C -0.347 174.587 174.900 0.057 0.000 0.850 104 G CA 0.001 45.129 45.100 0.048 0.000 1.149 104 G HN 1.232 nan 8.290 nan 0.000 0.751 105 L N -2.808 118.454 121.223 0.064 0.000 2.472 105 L HA 0.892 5.232 4.340 -0.000 0.000 0.260 105 L C 0.362 177.267 176.870 0.058 0.000 0.963 105 L CA -0.999 53.880 54.840 0.064 0.000 0.829 105 L CB 1.900 44.010 42.059 0.085 0.000 1.348 105 L HN 1.053 nan 8.230 nan 0.000 0.408 106 L N 1.844 123.096 121.223 0.049 0.000 3.578 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 106 L C -0.046 176.851 176.870 0.045 0.000 4.213 106 L CA 2.341 57.211 54.840 0.050 0.000 1.061 106 L CB -1.122 40.972 42.059 0.058 0.000 3.402 106 L HN 1.249 nan 8.230 nan 0.000 0.900 107 K N 0.783 121.209 120.400 0.043 0.000 5.269 107 K HA -0.305 4.015 4.320 -0.000 0.000 0.600 107 K C 0.472 177.094 176.600 0.036 0.000 1.710 107 K CA 1.086 57.394 56.287 0.035 0.000 1.330 107 K CB -0.884 31.630 32.500 0.023 0.000 1.847 107 K HN 0.735 nan 8.250 nan 0.000 0.282 108 K N 1.027 121.452 120.400 0.043 0.000 3.491 108 K HA -0.291 4.029 4.320 -0.000 0.000 0.287 108 K C 1.723 178.353 176.600 0.049 0.000 1.087 108 K CA 2.268 58.575 56.287 0.032 0.000 1.067 108 K CB -1.848 30.648 32.500 -0.007 0.000 1.447 108 K HN 0.934 nan 8.250 nan 0.000 0.412 109 G N -0.704 108.128 108.800 0.055 0.000 2.517 109 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.222 109 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.222 109 G C 0.536 175.517 174.900 0.134 0.000 1.109 109 G CA 1.480 46.615 45.100 0.058 0.000 0.746 109 G HN 0.400 nan 8.290 nan 0.000 0.576 110 Y N -1.542 118.723 120.300 -0.059 0.000 2.675 110 Y HA -0.236 4.314 4.550 -0.000 0.000 0.408 110 Y C 0.499 176.323 175.900 -0.128 0.000 1.276 110 Y CA -0.227 57.810 58.100 -0.106 0.000 1.702 110 Y CB -0.999 37.375 38.460 -0.143 0.000 3.031 110 Y HN 0.406 nan 8.280 nan 0.000 0.465 111 R N 1.305 121.442 120.500 -0.606 0.000 3.972 111 R HA -0.076 4.264 4.340 -0.000 0.000 0.133 111 R C -0.085 176.240 176.300 0.040 0.000 0.492 111 R CA 0.845 56.601 56.100 -0.574 0.000 0.819 111 R CB -0.649 29.314 30.300 -0.561 0.000 1.090 111 R HN 0.438 nan 8.270 nan 0.000 0.252 112 L N 3.306 124.629 121.223 0.166 0.000 2.307 112 L HA 0.294 4.634 4.340 -0.000 0.000 0.282 112 L C 0.037 176.905 176.870 -0.003 0.000 1.051 112 L CA 0.017 54.927 54.840 0.117 0.000 0.804 112 L CB 1.388 43.502 42.059 0.092 0.000 1.197 112 L HN 0.639 nan 8.230 nan 0.000 0.431 113 K N 6.021 126.359 120.400 -0.104 0.000 3.022 113 K HA 0.205 4.525 4.320 -0.000 0.000 0.178 113 K C -0.198 176.224 176.600 -0.296 0.000 1.089 113 K CA -0.727 55.386 56.287 -0.289 0.000 0.916 113 K CB 0.324 32.643 32.500 -0.301 0.000 1.159 113 K HN 0.618 nan 8.250 nan 0.000 0.592 114 I N 3.572 123.905 120.570 -0.394 0.000 3.076 114 I HA -0.076 4.094 4.170 -0.000 0.000 0.321 114 I C -0.748 175.253 176.117 -0.193 0.000 1.216 114 I CA 1.001 62.131 61.300 -0.283 0.000 1.460 114 I CB 0.032 37.840 38.000 -0.320 0.000 1.313 114 I HN 0.576 nan 8.210 nan 0.000 0.546 115 L N 5.176 126.360 121.223 -0.064 0.000 3.104 115 L HA 0.881 5.221 4.340 -0.000 0.000 0.290 115 L C 0.063 176.935 176.870 0.003 0.000 0.993 115 L CA -0.588 54.247 54.840 -0.008 0.000 1.016 115 L CB 0.886 42.927 42.059 -0.031 0.000 1.599 115 L HN 1.277 nan 8.230 nan 0.000 0.365 116 G N 0.490 109.296 108.800 0.010 0.000 2.512 116 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.240 116 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.240 116 G C -0.532 174.371 174.900 0.006 0.000 1.246 116 G CA 0.284 45.387 45.100 0.006 0.000 0.919 116 G HN 1.052 nan 8.290 nan 0.000 0.577 117 E N 0.521 120.721 120.200 0.000 0.000 2.369 117 E HA 0.502 4.852 4.350 -0.000 0.000 0.255 117 E C 0.642 177.238 176.600 -0.007 0.000 1.172 117 E CA 0.242 56.641 56.400 -0.003 0.000 0.932 117 E CB 0.830 30.527 29.700 -0.004 0.000 1.040 117 E HN 2.201 nan 8.360 nan 0.000 0.454 118 G N 0.678 109.472 108.800 -0.010 0.000 2.663 118 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 118 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 118 G C -1.013 173.879 174.900 -0.013 0.000 1.288 118 G CA -0.912 44.178 45.100 -0.016 0.000 0.836 118 G HN 0.355 nan 8.290 nan 0.000 0.584 119 E N -0.138 120.052 120.200 -0.018 0.000 2.283 119 E HA 0.682 5.032 4.350 -0.000 0.000 0.271 119 E C 1.011 177.601 176.600 -0.017 0.000 1.031 119 E CA 0.138 56.529 56.400 -0.015 0.000 0.868 119 E CB 1.614 31.304 29.700 -0.017 0.000 1.094 119 E HN 1.137 nan 8.360 nan 0.000 0.401 120 A N 2.272 125.086 122.820 -0.010 0.000 2.251 120 A HA 0.491 4.811 4.320 -0.000 0.000 0.278 120 A C 0.026 177.601 177.584 -0.014 0.000 1.206 120 A CA -0.027 52.007 52.037 -0.006 0.000 0.822 120 A CB 0.500 19.500 19.000 0.001 0.000 1.187 120 A HN 0.489 nan 8.150 nan 0.000 0.504 121 K N -0.842 119.552 120.400 -0.010 0.000 2.532 121 K HA 0.417 4.737 4.320 -0.000 0.000 0.265 121 K C -2.977 173.622 176.600 -0.001 0.000 0.948 121 K CA -1.635 54.646 56.287 -0.011 0.000 0.842 121 K CB 2.219 34.706 32.500 -0.022 0.000 1.392 121 K HN 0.257 nan 8.250 nan 0.000 0.436 122 P HA 0.085 nan 4.420 nan 0.000 0.264 122 P C -1.664 175.643 177.300 0.013 0.000 1.537 122 P CA -0.106 62.996 63.100 0.003 0.000 1.189 122 P CB -0.108 31.592 31.700 0.000 0.000 1.687 123 L N -0.483 120.752 121.223 0.019 0.000 2.643 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 123 L C -0.492 176.404 176.870 0.044 0.000 0.931 123 L CA -1.261 53.600 54.840 0.035 0.000 0.895 123 L CB 1.007 43.097 42.059 0.052 0.000 1.430 123 L HN -0.122 nan 8.230 nan 0.000 0.419 124 K N 1.689 122.116 120.400 0.045 0.000 2.412 124 K HA 0.536 4.856 4.320 -0.000 0.000 0.284 124 K C -0.515 176.136 176.600 0.086 0.000 1.046 124 K CA -0.219 56.097 56.287 0.048 0.000 0.999 124 K CB 0.681 33.202 32.500 0.035 0.000 0.941 124 K HN 0.824 nan 8.250 nan 0.000 0.474 125 V N 2.726 122.712 119.914 0.121 0.000 2.304 125 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 125 V C -0.288 175.952 176.094 0.244 0.000 1.018 125 V CA -1.054 61.362 62.300 0.193 0.000 0.814 125 V CB 1.190 33.182 31.823 0.281 0.000 1.021 125 V HN 0.344 nan 8.190 nan 0.000 0.440 126 V N 5.046 125.036 119.914 0.126 0.000 2.508 126 V HA 0.804 4.924 4.120 -0.000 0.000 0.281 126 V C 0.804 176.900 176.094 0.003 0.000 1.041 126 V CA 0.980 63.322 62.300 0.071 0.000 1.016 126 V CB 0.502 32.327 31.823 0.004 0.000 0.984 126 V HN 1.342 nan 8.190 nan 0.000 0.478 127 A N 3.365 126.161 122.820 -0.040 0.000 2.588 127 A HA 0.653 4.972 4.320 -0.000 0.000 0.290 127 A C 0.181 177.599 177.584 -0.276 0.000 1.136 127 A CA -0.505 51.397 52.037 -0.225 0.000 0.681 127 A CB 1.117 19.786 19.000 -0.551 0.000 1.282 127 A HN 0.785 nan 8.150 nan 0.000 0.421 128 H N -0.400 118.590 119.070 -0.133 0.000 2.575 128 H HA 0.531 5.087 4.556 -0.000 0.000 0.267 128 H C 0.510 175.738 175.328 -0.167 0.000 0.966 128 H CA 1.219 57.230 56.048 -0.061 0.000 1.165 128 H CB 0.824 30.614 29.762 0.047 0.000 1.433 128 H HN 0.935 nan 8.280 nan 0.000 0.544 129 A N 0.301 122.976 122.820 -0.243 0.000 2.567 129 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 129 A C -2.021 175.296 177.584 -0.445 0.000 1.048 129 A CA -0.625 51.235 52.037 -0.296 0.000 0.661 129 A CB 0.881 19.518 19.000 -0.606 0.000 1.288 129 A HN 0.049 nan 8.150 nan 0.000 0.424 130 F N 0.725 120.595 119.950 -0.134 0.000 2.591 130 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 130 F C 0.808 176.559 175.800 -0.082 0.000 1.098 130 F CA -0.024 57.923 58.000 -0.088 0.000 0.937 130 F CB 2.515 41.477 39.000 -0.063 0.000 1.250 130 F HN 0.732 nan 8.300 nan 0.000 0.447 131 S N 1.950 117.715 115.700 0.108 0.000 2.580 131 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 131 S C 0.966 175.609 174.600 0.071 0.000 1.329 131 S CA -0.676 57.554 58.200 0.052 0.000 1.036 131 S CB 1.368 64.582 63.200 0.024 0.000 0.919 131 S HN 0.784 nan 8.310 nan 0.000 0.515 132 K N 1.488 121.910 120.400 0.037 0.000 2.089 132 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 132 K C 2.451 179.064 176.600 0.021 0.000 1.048 132 K CA 1.816 58.117 56.287 0.023 0.000 0.926 132 K CB -0.550 31.956 32.500 0.011 0.000 0.714 132 K HN 0.712 nan 8.250 nan 0.000 0.448 133 S N 0.348 116.062 115.700 0.023 0.000 2.368 133 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 133 S C 2.065 176.682 174.600 0.028 0.000 1.030 133 S CA 1.245 59.456 58.200 0.019 0.000 0.999 133 S CB -0.130 63.079 63.200 0.015 0.000 0.844 133 S HN 0.367 nan 8.310 nan 0.000 0.459 134 A N 2.176 125.031 122.820 0.058 0.000 1.930 134 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 134 A C 2.215 179.845 177.584 0.077 0.000 1.176 134 A CA 1.145 53.233 52.037 0.085 0.000 0.632 134 A CB -0.849 18.233 19.000 0.137 0.000 0.819 134 A HN 0.585 nan 8.150 nan 0.000 0.445 135 L N -0.077 121.190 121.223 0.074 0.000 2.051 135 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 135 L C 2.089 178.913 176.870 -0.077 0.000 1.076 135 L CA 2.496 57.297 54.840 -0.064 0.000 0.758 135 L CB -0.896 41.134 42.059 -0.047 0.000 0.890 135 L HN 0.393 nan 8.230 nan 0.000 0.433 136 E N 0.695 120.877 120.200 -0.030 0.000 2.001 136 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 136 E C 2.024 178.608 176.600 -0.026 0.000 0.994 136 E CA 1.127 57.509 56.400 -0.030 0.000 0.815 136 E CB -0.436 29.255 29.700 -0.015 0.000 0.770 136 E HN 0.502 nan 8.360 nan 0.000 0.453 137 K N 0.372 120.767 120.400 -0.009 0.000 2.374 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 137 K C 1.919 178.512 176.600 -0.011 0.000 1.044 137 K CA 0.750 57.034 56.287 -0.006 0.000 0.933 137 K CB -0.123 32.380 32.500 0.006 0.000 0.745 137 K HN -0.012 nan 8.250 nan 0.000 0.474 138 L N 0.367 121.576 121.223 -0.023 0.000 2.416 138 L HA 0.019 4.359 4.340 -0.000 0.000 0.216 138 L C 1.974 178.805 176.870 -0.065 0.000 1.098 138 L CA 0.997 55.813 54.840 -0.040 0.000 0.840 138 L CB -0.044 41.979 42.059 -0.061 0.000 0.981 138 L HN -0.032 nan 8.230 nan 0.000 0.462 139 K N 0.532 120.891 120.400 -0.069 0.000 2.515 139 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 139 K C 1.535 178.109 176.600 -0.044 0.000 1.038 139 K CA 0.800 57.047 56.287 -0.066 0.000 0.967 139 K CB 0.080 32.544 32.500 -0.061 0.000 0.780 139 K HN 0.268 nan 8.250 nan 0.000 0.483 140 A N 0.779 123.579 122.820 -0.035 0.000 2.261 140 A HA 0.348 4.668 4.320 -0.000 0.000 0.208 140 A C 0.071 177.640 177.584 -0.024 0.000 1.223 140 A CA 0.584 52.606 52.037 -0.025 0.000 0.833 140 A CB -0.521 18.468 19.000 -0.019 0.000 0.830 140 A HN 0.425 nan 8.150 nan 0.000 0.483 141 A N -2.989 119.812 122.820 -0.031 0.000 2.430 141 A HA 0.484 4.804 4.320 -0.000 0.000 0.684 141 A C 0.500 178.068 177.584 -0.027 0.000 0.143 141 A CA 0.282 52.301 52.037 -0.029 0.000 0.047 141 A CB -1.070 17.918 19.000 -0.020 0.000 3.961 141 A HN 2.303 nan 8.150 nan 0.000 0.547 142 G N 0.308 109.086 108.800 -0.036 0.000 2.485 142 G HA2 0.887 4.847 3.960 -0.000 0.000 0.182 142 G HA3 0.887 4.847 3.960 -0.000 0.000 0.182 142 G C 0.318 175.191 174.900 -0.044 0.000 1.172 142 G CA 0.689 45.772 45.100 -0.028 0.000 0.996 142 G HN 2.257 nan 8.290 nan 0.000 0.496 143 G N -0.986 107.788 108.800 -0.043 0.000 2.471 143 G HA2 0.598 4.558 3.960 -0.000 0.000 0.332 143 G HA3 0.598 4.558 3.960 -0.000 0.000 0.332 143 G C -0.762 174.023 174.900 -0.191 0.000 1.176 143 G CA 0.051 45.114 45.100 -0.062 0.000 0.949 143 G HN 0.585 nan 8.290 nan 0.000 0.488 144 E N 0.743 120.817 120.200 -0.211 0.000 3.554 144 E HA 0.204 4.554 4.350 -0.000 0.000 0.286 144 E C -2.507 173.989 176.600 -0.173 0.000 1.173 144 E CA -1.019 55.136 56.400 -0.407 0.000 1.117 144 E CB 1.537 31.013 29.700 -0.373 0.000 1.323 144 E HN 0.203 nan 8.360 nan 0.000 0.394 145 P HA 0.095 nan 4.420 nan 0.000 0.219 145 P C 0.395 177.752 177.300 0.094 0.000 1.832 145 P CA -0.042 63.080 63.100 0.036 0.000 1.014 145 P CB 0.659 32.386 31.700 0.046 0.000 1.939 146 V N 2.544 122.505 119.914 0.078 0.000 4.245 146 V HA -0.151 3.969 4.120 -0.000 0.000 0.242 146 V C 1.830 177.950 176.094 0.044 0.000 0.851 146 V CA 1.021 63.389 62.300 0.113 0.000 0.871 146 V CB -0.592 31.278 31.823 0.079 0.000 1.057 146 V HN 0.361 nan 8.190 nan 0.000 0.341 147 L N -0.856 120.391 121.223 0.039 0.000 3.431 147 L HA -0.316 4.024 4.340 -0.000 0.000 0.056 147 L C 0.792 177.677 176.870 0.025 0.000 4.413 147 L CA 2.399 57.258 54.840 0.031 0.000 0.544 147 L CB -1.471 40.599 42.059 0.018 0.000 3.531 147 L HN 0.806 nan 8.230 nan 0.000 0.663 148 L N -0.387 120.829 121.223 -0.011 0.000 1.001 148 L HA -0.302 4.038 4.340 -0.000 0.000 0.365 148 L C 0.284 177.166 176.870 0.020 0.000 1.007 148 L CA 1.312 56.120 54.840 -0.054 0.000 1.207 148 L CB -0.180 41.734 42.059 -0.241 0.000 0.052 148 L HN 0.814 nan 8.230 nan 0.000 0.224 149 E N -1.304 118.916 120.200 0.032 0.000 7.835 149 E HA -0.029 4.321 4.350 -0.000 0.000 0.463 149 E C -0.679 175.955 176.600 0.058 0.000 0.612 149 E CA 0.880 57.329 56.400 0.082 0.000 1.100 149 E CB -0.525 29.247 29.700 0.119 0.000 0.976 149 E HN 0.897 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.857 122.820 0.061 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.065 52.037 0.047 0.000 0.836 150 A CB 0.000 19.025 19.000 0.041 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486