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 2nxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 K N 1.745 122.112 120.400 -0.054 0.000 2.610 2 K HA 0.312 4.632 4.320 0.000 0.000 0.274 2 K C -1.440 175.203 176.600 0.072 0.000 1.049 2 K CA -0.400 55.834 56.287 -0.088 0.000 0.945 2 K CB 2.383 34.678 32.500 -0.342 0.000 1.313 2 K HN 0.458 nan 8.250 nan 0.000 0.463 3 K N 3.189 123.657 120.400 0.112 0.000 2.447 3 K HA 0.105 4.425 4.320 0.000 0.000 0.281 3 K C -0.402 176.349 176.600 0.252 0.000 1.031 3 K CA -0.176 56.200 56.287 0.150 0.000 1.019 3 K CB 0.618 33.175 32.500 0.094 0.000 0.918 3 K HN 0.241 nan 8.250 nan 0.000 0.476 4 V N 5.439 125.463 119.914 0.184 0.000 2.498 4 V HA 0.058 4.178 4.120 0.000 0.000 0.279 4 V C 0.747 176.836 176.094 -0.009 0.000 1.048 4 V CA -0.351 61.975 62.300 0.044 0.000 0.967 4 V CB 1.484 33.295 31.823 -0.020 0.000 0.988 4 V HN 0.691 nan 8.190 nan 0.000 0.473 5 V N 2.764 122.635 119.914 -0.072 0.000 3.477 5 V HA 0.614 4.734 4.120 0.000 0.000 0.297 5 V C 0.440 176.406 176.094 -0.214 0.000 1.433 5 V CA 0.597 62.864 62.300 -0.055 0.000 1.052 5 V CB 0.222 32.081 31.823 0.060 0.000 0.895 5 V HN 0.944 nan 8.190 nan 0.000 0.438 6 A N -0.113 122.512 122.820 -0.325 0.000 2.547 6 A HA 0.659 4.979 4.320 0.000 0.000 0.298 6 A C -1.508 175.900 177.584 -0.294 0.000 1.062 6 A CA -0.277 51.507 52.037 -0.422 0.000 0.748 6 A CB 1.982 20.419 19.000 -0.939 0.000 1.288 6 A HN 0.172 nan 8.150 nan 0.000 0.396 7 V N 4.028 123.824 119.914 -0.197 0.000 2.257 7 V HA 0.542 4.662 4.120 0.000 0.000 0.269 7 V C -0.490 175.531 176.094 -0.122 0.000 1.040 7 V CA -0.399 61.817 62.300 -0.140 0.000 0.813 7 V CB 0.968 32.740 31.823 -0.086 0.000 1.065 7 V HN 1.354 nan 8.190 nan 0.000 0.457 8 V N 8.060 127.887 119.914 -0.145 0.000 2.406 8 V HA 0.532 4.652 4.120 0.000 0.000 0.272 8 V C 0.150 176.183 176.094 -0.103 0.000 1.043 8 V CA -0.293 61.924 62.300 -0.137 0.000 0.915 8 V CB 1.218 32.928 31.823 -0.189 0.000 0.988 8 V HN 0.907 nan 8.190 nan 0.000 0.466 9 K N 6.127 126.483 120.400 -0.074 0.000 2.156 9 K HA 0.753 5.073 4.320 0.000 0.000 0.271 9 K C -1.213 175.351 176.600 -0.059 0.000 0.995 9 K CA -0.512 55.748 56.287 -0.046 0.000 0.890 9 K CB 1.702 34.187 32.500 -0.026 0.000 1.073 9 K HN 0.567 nan 8.250 nan 0.000 0.454 10 L N 2.067 123.262 121.223 -0.047 0.000 2.641 10 L HA 0.187 4.527 4.340 0.000 0.000 0.261 10 L C -1.653 175.193 176.870 -0.040 0.000 0.926 10 L CA -0.117 54.680 54.840 -0.071 0.000 0.917 10 L CB 2.237 44.217 42.059 -0.131 0.000 1.361 10 L HN 0.592 nan 8.230 nan 0.000 0.417 11 Q N 4.655 124.428 119.800 -0.045 0.000 2.325 11 Q HA 0.770 5.110 4.340 0.000 0.000 0.262 11 Q C -1.477 174.490 176.000 -0.055 0.000 0.968 11 Q CA -0.482 55.304 55.803 -0.028 0.000 0.877 11 Q CB 2.303 31.029 28.738 -0.019 0.000 1.253 11 Q HN 0.540 nan 8.270 nan 0.000 0.448 12 L N 3.867 125.070 121.223 -0.034 0.000 2.409 12 L HA 0.569 4.909 4.340 0.000 0.000 0.262 12 L C -2.526 174.379 176.870 0.057 0.000 0.992 12 L CA -2.389 52.406 54.840 -0.075 0.000 0.817 12 L CB 2.735 44.571 42.059 -0.373 0.000 1.350 12 L HN 0.418 nan 8.230 nan 0.000 0.411 13 P HA 0.188 nan 4.420 nan 0.000 0.286 13 P C -0.687 176.708 177.300 0.158 0.000 1.269 13 P CA -0.423 62.712 63.100 0.058 0.000 0.787 13 P CB 1.121 32.832 31.700 0.020 0.000 0.920 14 A N 3.688 126.564 122.820 0.094 0.000 2.573 14 A HA 0.336 4.656 4.320 0.000 0.000 0.250 14 A C 1.582 179.198 177.584 0.053 0.000 1.049 14 A CA 0.850 52.913 52.037 0.044 0.000 0.767 14 A CB -1.636 17.347 19.000 -0.028 0.000 0.965 14 A HN 0.921 nan 8.150 nan 0.000 0.514 15 G N 1.682 110.511 108.800 0.048 0.000 2.203 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 15 G C 0.407 175.355 174.900 0.080 0.000 1.012 15 G CA 1.128 46.253 45.100 0.042 0.000 0.749 15 G HN 1.500 nan 8.290 nan 0.000 0.512 16 K N -0.560 119.917 120.400 0.128 0.000 3.165 16 K HA 0.693 5.013 4.320 0.000 0.000 0.206 16 K C 0.627 177.244 176.600 0.029 0.000 1.123 16 K CA 0.473 56.798 56.287 0.063 0.000 0.978 16 K CB 0.156 32.680 32.500 0.041 0.000 0.749 16 K HN 0.766 nan 8.250 nan 0.000 0.454 17 A N 0.572 123.410 122.820 0.029 0.000 2.310 17 A HA 0.653 4.973 4.320 0.000 0.000 0.299 17 A C -0.000 177.551 177.584 -0.054 0.000 1.147 17 A CA -0.100 51.874 52.037 -0.105 0.000 0.818 17 A CB 0.547 19.364 19.000 -0.305 0.000 1.096 17 A HN 0.524 nan 8.150 nan 0.000 0.495 18 T N -1.094 113.425 114.554 -0.059 0.000 2.865 18 T HA 0.668 5.018 4.350 0.000 0.000 0.294 18 T C -2.263 172.423 174.700 -0.023 0.000 1.119 18 T CA -1.290 60.793 62.100 -0.028 0.000 1.007 18 T CB 1.590 70.446 68.868 -0.021 0.000 1.225 18 T HN 0.289 nan 8.240 nan 0.000 0.515 19 P HA -0.014 nan 4.420 nan 0.000 0.216 19 P C 0.949 178.233 177.300 -0.026 0.000 1.150 19 P CA 1.088 64.183 63.100 -0.008 0.000 0.843 19 P CB -0.730 30.969 31.700 -0.002 0.000 0.787 20 A N 1.383 124.186 122.820 -0.028 0.000 2.615 20 A HA 0.101 4.421 4.320 0.000 0.000 0.230 20 A C -1.971 175.583 177.584 -0.050 0.000 1.062 20 A CA -0.416 51.600 52.037 -0.035 0.000 0.758 20 A CB -1.545 17.437 19.000 -0.031 0.000 0.995 20 A HN 0.134 nan 8.150 nan 0.000 0.511 21 P HA 0.068 nan 4.420 nan 0.000 0.267 21 P C -1.549 175.709 177.300 -0.069 0.000 1.200 21 P CA -0.711 62.352 63.100 -0.062 0.000 0.772 21 P CB 0.028 31.698 31.700 -0.051 0.000 0.855 22 P HA -0.065 nan 4.420 nan 0.000 0.225 22 P C 1.155 178.380 177.300 -0.124 0.000 1.156 22 P CA 0.794 63.835 63.100 -0.098 0.000 0.787 22 P CB 0.009 31.645 31.700 -0.107 0.000 0.802 23 V N 1.198 121.031 119.914 -0.134 0.000 2.255 23 V HA -0.211 3.909 4.120 0.000 0.000 0.247 23 V C 2.857 178.859 176.094 -0.152 0.000 1.051 23 V CA 2.408 64.607 62.300 -0.169 0.000 1.018 23 V CB -1.888 29.881 31.823 -0.089 0.000 0.641 23 V HN 0.193 nan 8.190 nan 0.000 0.445 24 G N 0.821 109.564 108.800 -0.096 0.000 2.545 24 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 24 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 24 G C -0.132 174.719 174.900 -0.083 0.000 1.218 24 G CA 1.461 46.515 45.100 -0.076 0.000 0.787 24 G HN 0.542 nan 8.290 nan 0.000 0.571 25 P HA -0.000 nan 4.420 nan 0.000 0.216 25 P C 2.186 179.437 177.300 -0.081 0.000 1.153 25 P CA 2.019 65.076 63.100 -0.071 0.000 0.848 25 P CB -0.221 31.442 31.700 -0.063 0.000 0.787 26 A N -0.768 121.984 122.820 -0.112 0.000 1.933 26 A HA -0.130 4.190 4.320 0.000 0.000 0.218 26 A C 2.142 179.637 177.584 -0.147 0.000 1.175 26 A CA 1.489 53.446 52.037 -0.132 0.000 0.628 26 A CB -1.380 17.507 19.000 -0.189 0.000 0.814 26 A HN 0.129 nan 8.150 nan 0.000 0.444 27 L N -1.936 119.170 121.223 -0.195 0.000 2.425 27 L HA 0.117 4.457 4.340 0.000 0.000 0.215 27 L C 2.711 179.532 176.870 -0.081 0.000 1.065 27 L CA 0.725 55.450 54.840 -0.193 0.000 0.842 27 L CB -0.857 40.992 42.059 -0.349 0.000 1.033 27 L HN 0.443 nan 8.230 nan 0.000 0.474 28 G N -0.181 108.575 108.800 -0.074 0.000 2.442 28 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 28 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 28 G C 1.433 176.306 174.900 -0.045 0.000 1.141 28 G CA 0.612 45.685 45.100 -0.045 0.000 0.763 28 G HN 0.338 nan 8.290 nan 0.000 0.554 29 Q N -0.339 119.426 119.800 -0.059 0.000 2.077 29 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 29 Q C 1.472 177.353 176.000 -0.199 0.000 0.989 29 Q CA 1.602 57.330 55.803 -0.126 0.000 0.853 29 Q CB -0.122 28.545 28.738 -0.118 0.000 0.907 29 Q HN 0.687 nan 8.270 nan 0.000 0.418 30 H N -1.722 117.318 119.070 -0.050 0.000 2.537 30 H HA 0.273 4.829 4.556 0.000 0.000 0.295 30 H C 0.461 175.786 175.328 -0.005 0.000 1.054 30 H CA 0.460 56.490 56.048 -0.030 0.000 1.156 30 H CB 0.616 30.352 29.762 -0.043 0.000 1.468 30 H HN 0.528 nan 8.280 nan 0.000 0.551 31 G N 0.708 109.543 108.800 0.058 0.000 2.283 31 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 31 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 31 G C 0.359 175.317 174.900 0.097 0.000 1.029 31 G CA 0.248 45.385 45.100 0.061 0.000 0.840 31 G HN 0.671 nan 8.290 nan 0.000 0.505 32 A N -0.259 122.612 122.820 0.085 0.000 2.340 32 A HA 0.596 4.916 4.320 0.000 0.000 0.268 32 A C 0.715 178.368 177.584 0.113 0.000 1.100 32 A CA -0.300 51.810 52.037 0.122 0.000 0.803 32 A CB 0.426 19.412 19.000 -0.024 0.000 1.043 32 A HN 0.470 nan 8.150 nan 0.000 0.488 33 N N 2.077 120.930 118.700 0.256 0.000 2.416 33 N HA 0.072 4.812 4.740 0.000 0.000 0.265 33 N C 0.893 176.504 175.510 0.170 0.000 1.195 33 N CA 0.123 53.312 53.050 0.232 0.000 0.943 33 N CB 0.295 38.963 38.487 0.302 0.000 1.115 33 N HN 0.611 nan 8.380 nan 0.000 0.481 34 I N 3.305 123.927 120.570 0.087 0.000 2.162 34 I HA -0.238 3.932 4.170 0.000 0.000 0.238 34 I C 2.453 178.635 176.117 0.109 0.000 1.076 34 I CA 0.652 61.983 61.300 0.052 0.000 1.353 34 I CB -0.204 37.804 38.000 0.014 0.000 1.063 34 I HN 0.573 nan 8.210 nan 0.000 0.408 35 M N 1.109 120.767 119.600 0.097 0.000 2.108 35 M HA -0.305 4.175 4.480 0.000 0.000 0.257 35 M C 2.095 178.477 176.300 0.138 0.000 1.071 35 M CA 2.087 57.444 55.300 0.095 0.000 1.093 35 M CB -0.706 31.940 32.600 0.077 0.000 1.345 35 M HN 0.249 nan 8.290 nan 0.000 0.403 36 E N -0.641 119.682 120.200 0.206 0.000 2.058 36 E HA -0.261 4.089 4.350 0.000 0.000 0.194 36 E C 1.883 178.728 176.600 0.409 0.000 0.997 36 E CA 1.993 58.581 56.400 0.313 0.000 0.801 36 E CB -0.406 29.550 29.700 0.427 0.000 0.746 36 E HN 0.572 nan 8.360 nan 0.000 0.450 37 F N 0.474 120.533 119.950 0.180 0.000 2.102 37 F HA -0.199 4.328 4.527 0.000 0.000 0.298 37 F C 2.022 177.822 175.800 -0.001 0.000 1.105 37 F CA 1.196 59.180 58.000 -0.027 0.000 1.239 37 F CB -0.439 38.253 39.000 -0.513 0.000 0.991 37 F HN -0.118 nan 8.300 nan 0.000 0.474 38 V N 0.631 120.507 119.914 -0.063 0.000 2.252 38 V HA -0.374 3.746 4.120 0.000 0.000 0.249 38 V C 2.471 178.513 176.094 -0.086 0.000 1.056 38 V CA 2.509 64.731 62.300 -0.129 0.000 1.022 38 V CB -0.772 31.049 31.823 -0.003 0.000 0.641 38 V HN 0.266 nan 8.190 nan 0.000 0.445 39 K N 0.026 120.427 120.400 0.002 0.000 2.057 39 K HA -0.069 4.251 4.320 0.000 0.000 0.206 39 K C 2.066 178.688 176.600 0.037 0.000 1.050 39 K CA 1.543 57.849 56.287 0.031 0.000 0.935 39 K CB -0.502 32.037 32.500 0.065 0.000 0.715 39 K HN 0.453 nan 8.250 nan 0.000 0.439 40 A N -0.323 122.546 122.820 0.081 0.000 1.898 40 A HA -0.049 4.271 4.320 0.000 0.000 0.214 40 A C 2.070 179.726 177.584 0.120 0.000 1.183 40 A CA 1.017 53.165 52.037 0.185 0.000 0.622 40 A CB -0.792 18.477 19.000 0.449 0.000 0.824 40 A HN 0.423 nan 8.150 nan 0.000 0.444 41 F N 1.682 121.362 119.950 -0.450 0.000 2.065 41 F HA -0.269 4.258 4.527 0.000 0.000 0.298 41 F C 2.017 177.654 175.800 -0.272 0.000 1.112 41 F CA 2.300 59.901 58.000 -0.666 0.000 1.212 41 F CB -0.224 37.991 39.000 -1.308 0.000 0.975 41 F HN 0.209 nan 8.300 nan 0.000 0.476 42 N N 0.582 119.226 118.700 -0.093 0.000 2.142 42 N HA -0.118 4.622 4.740 0.000 0.000 0.186 42 N C 1.935 177.369 175.510 -0.126 0.000 1.023 42 N CA 1.462 54.468 53.050 -0.074 0.000 0.852 42 N CB -0.822 37.681 38.487 0.027 0.000 0.998 42 N HN 0.440 nan 8.380 nan 0.000 0.424 43 A N 0.657 123.430 122.820 -0.078 0.000 1.930 43 A HA 0.102 4.422 4.320 0.000 0.000 0.217 43 A C 2.296 179.832 177.584 -0.081 0.000 1.175 43 A CA 1.681 53.686 52.037 -0.054 0.000 0.627 43 A CB -0.737 18.257 19.000 -0.010 0.000 0.815 43 A HN 0.293 nan 8.150 nan 0.000 0.443 44 A N -0.266 122.493 122.820 -0.102 0.000 1.933 44 A HA -0.060 4.260 4.320 0.000 0.000 0.218 44 A C 2.122 179.591 177.584 -0.192 0.000 1.175 44 A CA 2.166 54.142 52.037 -0.102 0.000 0.628 44 A CB -1.018 17.990 19.000 0.013 0.000 0.814 44 A HN 0.802 nan 8.150 nan 0.000 0.444 45 T N -3.809 110.538 114.554 -0.345 0.000 3.186 45 T HA 0.572 4.922 4.350 0.000 0.000 0.257 45 T C 1.166 175.760 174.700 -0.177 0.000 1.029 45 T CA 0.595 62.502 62.100 -0.321 0.000 0.916 45 T CB 0.436 68.963 68.868 -0.568 0.000 1.041 45 T HN 0.418 nan 8.240 nan 0.000 0.562 46 A N 2.781 125.526 122.820 -0.126 0.000 2.119 46 A HA -0.004 4.316 4.320 0.000 0.000 0.216 46 A C 2.372 179.928 177.584 -0.046 0.000 1.152 46 A CA 0.896 52.892 52.037 -0.070 0.000 0.708 46 A CB -0.440 18.529 19.000 -0.053 0.000 0.805 46 A HN 0.734 nan 8.150 nan 0.000 0.460 47 N N 0.279 118.949 118.700 -0.049 0.000 2.336 47 N HA -0.024 4.716 4.740 0.000 0.000 0.177 47 N C 1.234 176.733 175.510 -0.019 0.000 1.018 47 N CA 0.874 53.906 53.050 -0.029 0.000 0.878 47 N CB -0.558 37.912 38.487 -0.028 0.000 0.997 47 N HN 0.586 nan 8.380 nan 0.000 0.433 48 M N 0.101 119.685 119.600 -0.026 0.000 1.738 48 M HA 0.489 4.969 4.480 0.000 0.000 0.184 48 M C 0.283 176.581 176.300 -0.003 0.000 1.265 48 M CA 0.041 55.337 55.300 -0.007 0.000 0.834 48 M CB -0.059 32.531 32.600 -0.017 0.000 1.163 48 M HN 0.058 nan 8.290 nan 0.000 0.436 49 G N -0.454 108.357 108.800 0.019 0.000 2.378 49 G HA2 0.393 4.353 3.960 0.000 0.000 0.306 49 G HA3 0.393 4.353 3.960 0.000 0.000 0.306 49 G C -0.783 174.148 174.900 0.052 0.000 1.413 49 G CA -0.228 44.887 45.100 0.024 0.000 1.123 49 G HN 0.869 nan 8.290 nan 0.000 0.587 50 D N -1.051 119.372 120.400 0.038 0.000 2.837 50 D HA -0.158 4.482 4.640 0.000 0.000 0.195 50 D C 1.293 177.613 176.300 0.033 0.000 1.033 50 D CA 2.182 56.215 54.000 0.055 0.000 1.021 50 D CB -0.857 39.996 40.800 0.088 0.000 1.101 50 D HN 1.381 nan 8.370 nan 0.000 0.431 51 A N 0.304 123.111 122.820 -0.022 0.000 2.511 51 A HA 0.430 4.750 4.320 0.000 0.000 0.242 51 A C 0.626 177.980 177.584 -0.382 0.000 1.069 51 A CA 0.016 51.854 52.037 -0.332 0.000 0.763 51 A CB 0.148 19.041 19.000 -0.177 0.000 1.001 51 A HN 0.331 nan 8.150 nan 0.000 0.498 52 I N 1.838 122.001 120.570 -0.678 0.000 2.588 52 I HA 0.287 4.457 4.170 0.000 0.000 0.283 52 I C 0.204 176.183 176.117 -0.229 0.000 1.119 52 I CA 0.015 61.111 61.300 -0.339 0.000 1.419 52 I CB 0.815 38.634 38.000 -0.302 0.000 1.394 52 I HN 0.372 nan 8.210 nan 0.000 0.562 53 V N 7.795 127.682 119.914 -0.045 0.000 2.447 53 V HA 0.506 4.626 4.120 0.000 0.000 0.292 53 V C -2.612 173.544 176.094 0.102 0.000 1.021 53 V CA -2.063 60.259 62.300 0.037 0.000 0.850 53 V CB 1.902 33.764 31.823 0.066 0.000 1.005 53 V HN 0.498 nan 8.190 nan 0.000 0.426 54 P HA 0.332 nan 4.420 nan 0.000 0.271 54 P C -1.033 176.349 177.300 0.137 0.000 1.216 54 P CA 0.194 63.340 63.100 0.077 0.000 0.771 54 P CB 1.380 33.111 31.700 0.051 0.000 0.864 55 V N 2.980 122.979 119.914 0.142 0.000 2.808 55 V HA 0.312 4.432 4.120 0.000 0.000 0.308 55 V C -1.098 175.085 176.094 0.148 0.000 1.099 55 V CA -0.615 61.817 62.300 0.220 0.000 0.920 55 V CB 2.153 34.197 31.823 0.369 0.000 1.014 55 V HN 0.405 nan 8.190 nan 0.000 0.425 56 E N 6.030 126.342 120.200 0.188 0.000 2.145 56 E HA 0.469 4.819 4.350 0.000 0.000 0.270 56 E C -1.133 175.564 176.600 0.162 0.000 0.906 56 E CA -0.720 55.748 56.400 0.114 0.000 0.761 56 E CB 1.721 31.477 29.700 0.092 0.000 1.116 56 E HN 0.525 nan 8.360 nan 0.000 0.408 57 I N 2.467 123.058 120.570 0.036 0.000 2.321 57 I HA 0.224 4.394 4.170 0.000 0.000 0.291 57 I C 0.287 176.374 176.117 -0.049 0.000 0.998 57 I CA -0.581 60.739 61.300 0.033 0.000 1.227 57 I CB 0.845 38.715 38.000 -0.217 0.000 1.368 57 I HN 0.253 nan 8.210 nan 0.000 0.466 58 T N 7.227 121.768 114.554 -0.023 0.000 2.753 58 T HA 0.553 4.903 4.350 0.000 0.000 0.297 58 T C 0.367 174.816 174.700 -0.418 0.000 0.981 58 T CA -0.311 61.646 62.100 -0.238 0.000 0.956 58 T CB 0.742 69.474 68.868 -0.226 0.000 0.936 58 T HN 0.271 nan 8.240 nan 0.000 0.463 59 I N 3.764 124.075 120.570 -0.430 0.000 2.359 59 I HA 0.427 4.597 4.170 0.000 0.000 0.294 59 I C -0.454 175.418 176.117 -0.408 0.000 0.987 59 I CA -0.906 60.209 61.300 -0.307 0.000 1.225 59 I CB 0.926 38.794 38.000 -0.220 0.000 1.366 59 I HN 0.533 nan 8.210 nan 0.000 0.466 60 Y N 2.659 122.996 120.300 0.061 0.000 2.565 60 Y HA 0.491 5.041 4.550 0.000 0.000 0.325 60 Y C 1.408 177.339 175.900 0.051 0.000 1.221 60 Y CA -0.652 57.473 58.100 0.042 0.000 1.316 60 Y CB 0.998 39.479 38.460 0.035 0.000 1.404 60 Y HN 0.620 nan 8.280 nan 0.000 0.527 61 A N 0.064 123.018 122.820 0.224 0.000 2.014 61 A HA -0.145 4.175 4.320 0.000 0.000 0.218 61 A C 1.544 179.200 177.584 0.119 0.000 1.163 61 A CA 1.669 53.788 52.037 0.138 0.000 0.652 61 A CB -0.791 18.272 19.000 0.104 0.000 0.808 61 A HN 0.832 nan 8.150 nan 0.000 0.449 62 D N -1.603 118.873 120.400 0.127 0.000 2.363 62 D HA -0.079 4.561 4.640 0.000 0.000 0.226 62 D C 0.861 177.231 176.300 0.117 0.000 1.020 62 D CA 0.391 54.449 54.000 0.096 0.000 0.892 62 D CB -0.431 40.406 40.800 0.061 0.000 0.900 62 D HN 0.476 nan 8.370 nan 0.000 0.531 63 R N -1.493 119.102 120.500 0.157 0.000 3.840 63 R HA -0.135 4.205 4.340 0.000 0.000 0.464 63 R C 0.095 176.529 176.300 0.224 0.000 0.986 63 R CA 0.735 56.938 56.100 0.172 0.000 1.305 63 R CB -2.450 27.931 30.300 0.134 0.000 1.950 63 R HN 0.083 nan 8.270 nan 0.000 0.526 64 S N 0.115 115.951 115.700 0.227 0.000 2.572 64 S HA 0.359 4.829 4.470 0.000 0.000 0.267 64 S C -0.059 174.776 174.600 0.392 0.000 1.361 64 S CA 0.480 58.822 58.200 0.235 0.000 1.009 64 S CB 0.269 63.600 63.200 0.219 0.000 0.888 64 S HN 0.293 nan 8.310 nan 0.000 0.553 65 F N -1.078 119.038 119.950 0.277 0.000 2.631 65 F HA 0.767 5.294 4.527 0.000 0.000 0.308 65 F C -0.296 175.679 175.800 0.292 0.000 1.097 65 F CA -0.989 57.131 58.000 0.200 0.000 0.952 65 F CB 0.988 40.066 39.000 0.130 0.000 1.307 65 F HN 0.547 nan 8.300 nan 0.000 0.450 66 T N -0.212 114.595 114.554 0.421 0.000 2.888 66 T HA 0.882 5.232 4.350 0.000 0.000 0.288 66 T C -1.140 173.840 174.700 0.466 0.000 1.063 66 T CA -0.795 61.499 62.100 0.323 0.000 1.010 66 T CB 2.233 71.210 68.868 0.183 0.000 1.214 66 T HN 1.188 nan 8.240 nan 0.000 0.533 67 F N -1.448 118.692 119.950 0.317 0.000 2.619 67 F HA 0.805 5.332 4.527 0.000 0.000 0.308 67 F C -1.876 174.040 175.800 0.192 0.000 1.097 67 F CA -1.431 56.731 58.000 0.271 0.000 0.953 67 F CB 1.228 40.478 39.000 0.417 0.000 1.287 67 F HN 0.505 nan 8.300 nan 0.000 0.446 68 V N 1.872 121.987 119.914 0.334 0.000 2.495 68 V HA 0.504 4.624 4.120 0.000 0.000 0.298 68 V C -0.313 175.955 176.094 0.290 0.000 1.031 68 V CA -0.426 61.996 62.300 0.205 0.000 0.871 68 V CB 1.952 33.843 31.823 0.113 0.000 0.988 68 V HN 1.005 nan 8.190 nan 0.000 0.432 69 T N 4.914 119.611 114.554 0.238 0.000 2.845 69 T HA 0.523 4.873 4.350 0.000 0.000 0.288 69 T C -0.065 174.707 174.700 0.119 0.000 0.980 69 T CA -0.245 61.981 62.100 0.210 0.000 1.071 69 T CB 0.902 69.869 68.868 0.165 0.000 0.941 69 T HN 0.637 nan 8.240 nan 0.000 0.487 70 K N 0.765 121.230 120.400 0.107 0.000 2.400 70 K HA 0.529 4.849 4.320 0.000 0.000 0.249 70 K C 1.668 178.298 176.600 0.050 0.000 1.069 70 K CA -0.407 55.923 56.287 0.071 0.000 0.965 70 K CB 0.402 32.944 32.500 0.069 0.000 1.365 70 K HN 0.574 nan 8.250 nan 0.000 0.539 71 T N -1.622 112.959 114.554 0.044 0.000 2.976 71 T HA 0.156 4.507 4.350 0.000 0.000 0.257 71 T C -1.605 173.127 174.700 0.052 0.000 1.051 71 T CA 0.295 62.422 62.100 0.044 0.000 1.141 71 T CB -0.551 68.345 68.868 0.047 0.000 0.881 71 T HN 0.365 nan 8.240 nan 0.000 0.461 72 P HA 0.513 nan 4.420 nan 0.000 0.348 72 P C -2.995 174.345 177.300 0.066 0.000 1.245 72 P CA -1.746 61.369 63.100 0.025 0.000 0.789 72 P CB -0.496 31.156 31.700 -0.080 0.000 1.739 73 P HA 0.090 nan 4.420 nan 0.000 0.264 73 P C 0.525 177.905 177.300 0.133 0.000 1.193 73 P CA 0.380 63.535 63.100 0.090 0.000 0.763 73 P CB 0.006 31.759 31.700 0.088 0.000 0.810 74 A N 3.651 126.527 122.820 0.093 0.000 1.958 74 A HA -0.248 4.072 4.320 0.000 0.000 0.221 74 A C 2.145 179.781 177.584 0.086 0.000 1.178 74 A CA 2.512 54.598 52.037 0.082 0.000 0.642 74 A CB -1.601 17.434 19.000 0.058 0.000 0.816 74 A HN 0.611 nan 8.150 nan 0.000 0.453 75 S N -1.804 113.952 115.700 0.093 0.000 2.402 75 S HA -0.203 4.267 4.470 0.000 0.000 0.229 75 S C 1.901 176.564 174.600 0.105 0.000 1.021 75 S CA 1.267 59.517 58.200 0.083 0.000 0.974 75 S CB -0.811 62.435 63.200 0.077 0.000 0.800 75 S HN 0.684 nan 8.310 nan 0.000 0.484 76 Y N 2.598 122.911 120.300 0.022 0.000 2.145 76 Y HA 0.039 4.589 4.550 0.000 0.000 0.286 76 Y C 1.949 177.861 175.900 0.019 0.000 1.145 76 Y CA 1.423 59.536 58.100 0.022 0.000 1.148 76 Y CB -0.439 38.035 38.460 0.024 0.000 0.981 76 Y HN 0.198 nan 8.280 nan 0.000 0.507 77 L N -0.471 120.771 121.223 0.032 0.000 2.217 77 L HA -0.159 4.181 4.340 0.000 0.000 0.211 77 L C 2.310 179.132 176.870 -0.079 0.000 1.107 77 L CA 0.861 55.668 54.840 -0.055 0.000 0.783 77 L CB -0.457 41.646 42.059 0.073 0.000 0.919 77 L HN 0.301 nan 8.230 nan 0.000 0.442 78 I N 0.386 120.933 120.570 -0.038 0.000 2.110 78 I HA -0.266 3.905 4.170 0.000 0.000 0.236 78 I C 2.400 178.479 176.117 -0.064 0.000 1.068 78 I CA 1.299 62.581 61.300 -0.031 0.000 1.333 78 I CB -0.291 37.710 38.000 0.001 0.000 1.054 78 I HN 0.317 nan 8.210 nan 0.000 0.402 79 R N 1.613 122.066 120.500 -0.079 0.000 2.346 79 R HA -0.047 4.293 4.340 0.000 0.000 0.208 79 R C 1.160 177.363 176.300 -0.161 0.000 1.052 79 R CA 0.500 56.545 56.100 -0.091 0.000 1.116 79 R CB -0.537 29.729 30.300 -0.056 0.000 1.003 79 R HN 0.357 nan 8.270 nan 0.000 0.482 80 K N 0.439 120.709 120.400 -0.218 0.000 2.487 80 K HA 0.103 4.423 4.320 0.000 0.000 0.192 80 K C 1.342 177.870 176.600 -0.119 0.000 1.027 80 K CA 0.551 56.703 56.287 -0.224 0.000 1.054 80 K CB 0.464 32.799 32.500 -0.275 0.000 0.824 80 K HN 0.325 nan 8.250 nan 0.000 0.510 81 A N 0.667 123.435 122.820 -0.087 0.000 1.942 81 A HA 0.286 4.606 4.320 0.000 0.000 0.209 81 A C 1.093 178.651 177.584 -0.042 0.000 1.214 81 A CA 0.631 52.636 52.037 -0.054 0.000 0.686 81 A CB 0.441 19.418 19.000 -0.038 0.000 0.871 81 A HN 0.139 nan 8.150 nan 0.000 0.460 82 A N -0.014 122.781 122.820 -0.043 0.000 3.370 82 A HA 0.534 4.854 4.320 0.000 0.000 0.295 82 A C 0.507 178.073 177.584 -0.031 0.000 1.030 82 A CA 0.270 52.289 52.037 -0.030 0.000 0.883 82 A CB -0.436 18.553 19.000 -0.018 0.000 1.191 82 A HN 0.760 nan 8.150 nan 0.000 0.507 83 G N 0.661 109.437 108.800 -0.041 0.000 3.458 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.256 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.256 83 G C -0.256 174.635 174.900 -0.015 0.000 0.938 83 G CA -0.031 45.047 45.100 -0.037 0.000 1.890 83 G HN 0.557 nan 8.290 nan 0.000 0.639 84 L N 0.742 121.960 121.223 -0.008 0.000 2.255 84 L HA 0.544 4.884 4.340 0.000 0.000 0.289 84 L C 0.343 177.217 176.870 0.007 0.000 1.046 84 L CA -0.167 54.672 54.840 -0.001 0.000 0.816 84 L CB 0.548 42.605 42.059 -0.003 0.000 1.197 84 L HN 0.516 nan 8.230 nan 0.000 0.427 85 E N 2.467 122.674 120.200 0.012 0.000 4.986 85 E HA -0.277 4.073 4.350 0.000 0.000 0.189 85 E C -0.546 176.072 176.600 0.029 0.000 1.463 85 E CA 1.259 57.672 56.400 0.020 0.000 2.419 85 E CB -0.187 29.523 29.700 0.018 0.000 2.049 85 E HN 0.614 nan 8.360 nan 0.000 0.476 86 K N 0.030 120.454 120.400 0.039 0.000 2.355 86 K HA 0.380 4.700 4.320 0.000 0.000 0.270 86 K C 0.713 177.350 176.600 0.060 0.000 1.003 86 K CA 0.373 56.693 56.287 0.056 0.000 0.957 86 K CB 0.193 32.737 32.500 0.074 0.000 0.939 86 K HN 0.499 nan 8.250 nan 0.000 0.482 87 G N 1.476 110.319 108.800 0.072 0.000 2.468 87 G HA2 0.352 4.312 3.960 0.000 0.000 0.264 87 G HA3 0.352 4.312 3.960 0.000 0.000 0.264 87 G C -0.179 174.782 174.900 0.101 0.000 1.460 87 G CA 0.060 45.203 45.100 0.070 0.000 1.060 87 G HN 0.790 nan 8.290 nan 0.000 0.543 88 A N -1.779 121.098 122.820 0.095 0.000 2.495 88 A HA 0.629 4.949 4.320 0.000 0.000 0.260 88 A C 0.250 178.044 177.584 0.349 0.000 1.608 88 A CA 0.130 52.229 52.037 0.104 0.000 0.834 88 A CB -0.016 19.013 19.000 0.048 0.000 1.526 88 A HN 0.689 nan 8.150 nan 0.000 0.578 89 H N -2.234 116.842 119.070 0.009 0.000 3.196 89 H HA 0.418 4.974 4.556 0.000 0.000 0.303 89 H C 1.053 176.386 175.328 0.008 0.000 1.605 89 H CA -0.091 55.962 56.048 0.008 0.000 1.351 89 H CB 0.737 30.503 29.762 0.006 0.000 1.860 89 H HN 0.618 nan 8.280 nan 0.000 0.697 90 K N -0.011 120.460 120.400 0.119 0.000 2.062 90 K HA 0.046 4.366 4.320 0.000 0.000 0.205 90 K C -0.941 175.691 176.600 0.054 0.000 1.051 90 K CA 1.283 57.603 56.287 0.056 0.000 0.941 90 K CB -1.127 31.384 32.500 0.019 0.000 0.719 90 K HN 0.284 nan 8.250 nan 0.000 0.440 91 P HA 0.131 nan 4.420 nan 0.000 0.217 91 P C -0.129 177.194 177.300 0.039 0.000 1.154 91 P CA 1.172 64.298 63.100 0.043 0.000 0.841 91 P CB 0.152 31.876 31.700 0.040 0.000 0.788 92 G N -0.154 108.674 108.800 0.048 0.000 2.599 92 G HA2 -0.100 3.861 3.960 0.000 0.000 0.440 92 G HA3 -0.100 3.861 3.960 0.000 0.000 0.440 92 G C -0.254 174.651 174.900 0.009 0.000 1.018 92 G CA -0.638 44.480 45.100 0.030 0.000 1.311 92 G HN 0.310 nan 8.290 nan 0.000 0.604 93 R N 0.213 120.706 120.500 -0.011 0.000 2.522 93 R HA 0.347 4.687 4.340 0.000 0.000 0.314 93 R C -0.579 175.674 176.300 -0.078 0.000 1.178 93 R CA -0.349 55.731 56.100 -0.034 0.000 1.294 93 R CB 0.658 30.944 30.300 -0.024 0.000 1.345 93 R HN 0.414 nan 8.270 nan 0.000 0.710 94 E N 0.466 120.619 120.200 -0.078 0.000 2.331 94 E HA 0.361 4.711 4.350 0.000 0.000 0.275 94 E C -1.572 174.994 176.600 -0.057 0.000 0.895 94 E CA -0.671 55.664 56.400 -0.107 0.000 0.753 94 E CB 1.621 31.203 29.700 -0.196 0.000 1.216 94 E HN -0.075 nan 8.360 nan 0.000 0.434 95 K N 1.470 121.840 120.400 -0.050 0.000 2.118 95 K HA 0.578 4.898 4.320 0.000 0.000 0.254 95 K C -0.335 176.252 176.600 -0.022 0.000 0.961 95 K CA -0.444 55.826 56.287 -0.028 0.000 0.876 95 K CB 2.046 34.532 32.500 -0.023 0.000 1.077 95 K HN 0.257 nan 8.250 nan 0.000 0.440 96 V N -0.504 119.403 119.914 -0.012 0.000 3.415 96 V HA 0.510 4.630 4.120 0.000 0.000 0.204 96 V C 0.289 176.380 176.094 -0.005 0.000 1.365 96 V CA 1.229 63.525 62.300 -0.007 0.000 1.310 96 V CB 0.816 32.638 31.823 -0.001 0.000 1.231 96 V HN 0.840 nan 8.190 nan 0.000 0.538 97 G N 0.965 109.762 108.800 -0.004 0.000 2.635 97 G HA2 0.645 4.605 3.960 0.000 0.000 0.194 97 G HA3 0.645 4.605 3.960 0.000 0.000 0.194 97 G C -1.091 173.810 174.900 0.001 0.000 1.198 97 G CA -0.151 44.948 45.100 -0.003 0.000 0.972 97 G HN 0.850 nan 8.290 nan 0.000 0.520 98 R N -1.323 119.179 120.500 0.002 0.000 2.829 98 R HA 0.633 4.973 4.340 0.000 0.000 0.283 98 R C -1.032 175.275 176.300 0.011 0.000 1.013 98 R CA -0.601 55.505 56.100 0.009 0.000 0.848 98 R CB 0.420 30.727 30.300 0.012 0.000 1.291 98 R HN 1.226 nan 8.270 nan 0.000 0.496 99 I N -3.146 117.437 120.570 0.021 0.000 3.617 99 I HA 0.776 4.946 4.170 0.000 0.000 0.302 99 I C -0.840 175.309 176.117 0.054 0.000 1.193 99 I CA -0.951 60.365 61.300 0.027 0.000 1.095 99 I CB 1.842 39.853 38.000 0.018 0.000 1.333 99 I HN 0.771 nan 8.210 nan 0.000 0.454 100 T N -0.844 113.753 114.554 0.071 0.000 2.754 100 T HA 0.280 4.630 4.350 0.000 0.000 0.296 100 T C -1.239 173.567 174.700 0.176 0.000 1.205 100 T CA -0.387 61.800 62.100 0.146 0.000 1.009 100 T CB 1.242 70.214 68.868 0.173 0.000 1.368 100 T HN 0.872 nan 8.240 nan 0.000 0.509 101 W N 1.699 122.997 121.300 -0.002 0.000 3.392 101 W HA 0.334 4.994 4.660 0.000 0.000 0.277 101 W C 0.155 176.673 176.519 -0.001 0.000 1.323 101 W CA -0.044 57.301 57.345 -0.001 0.000 1.616 101 W CB -0.931 28.529 29.460 -0.000 0.000 1.056 101 W HN 0.773 nan 8.180 nan 0.000 0.745 102 E N 0.347 120.422 120.200 -0.208 0.000 2.995 102 E HA -0.025 4.325 4.350 0.000 0.000 0.203 102 E C 1.685 178.200 176.600 -0.141 0.000 0.980 102 E CA -0.018 56.202 56.400 -0.300 0.000 1.172 102 E CB 0.335 29.789 29.700 -0.410 0.000 1.088 102 E HN -0.085 nan 8.360 nan 0.000 0.463 103 Q N -0.452 119.307 119.800 -0.068 0.000 2.387 103 Q HA 0.037 4.377 4.340 0.000 0.000 0.212 103 Q C 1.826 177.809 176.000 -0.028 0.000 0.925 103 Q CA 0.799 56.578 55.803 -0.040 0.000 0.901 103 Q CB 0.424 29.153 28.738 -0.016 0.000 1.020 103 Q HN 0.287 nan 8.270 nan 0.000 0.545 104 V N 1.436 121.345 119.914 -0.009 0.000 2.469 104 V HA -0.213 3.907 4.120 0.000 0.000 0.251 104 V C 1.957 178.044 176.094 -0.011 0.000 1.064 104 V CA 1.130 63.434 62.300 0.008 0.000 1.066 104 V CB -0.615 31.233 31.823 0.042 0.000 0.667 104 V HN 0.205 nan 8.190 nan 0.000 0.461 105 L N 0.559 121.754 121.223 -0.048 0.000 2.855 105 L HA 0.044 4.384 4.340 0.000 0.000 0.257 105 L C 1.736 178.575 176.870 -0.053 0.000 1.206 105 L CA 0.831 55.632 54.840 -0.065 0.000 1.042 105 L CB -0.340 41.639 42.059 -0.133 0.000 1.321 105 L HN 0.433 nan 8.230 nan 0.000 0.417 106 E N -0.837 119.343 120.200 -0.032 0.000 2.349 106 E HA -0.001 4.349 4.350 0.000 0.000 0.230 106 E C 1.337 177.933 176.600 -0.008 0.000 1.073 106 E CA 0.220 56.606 56.400 -0.024 0.000 1.635 106 E CB -0.137 29.544 29.700 -0.032 0.000 3.361 106 E HN 0.358 nan 8.360 nan 0.000 1.066 107 I N 1.478 122.046 120.570 -0.003 0.000 3.603 107 I HA 0.168 4.339 4.170 0.000 0.000 0.297 107 I C 2.006 178.134 176.117 0.019 0.000 1.269 107 I CA 1.041 62.347 61.300 0.011 0.000 1.361 107 I CB 0.302 38.308 38.000 0.011 0.000 1.063 107 I HN 0.224 nan 8.210 nan 0.000 0.448 108 A N -0.196 122.634 122.820 0.016 0.000 2.123 108 A HA -0.102 4.218 4.320 0.000 0.000 0.214 108 A C 2.236 179.831 177.584 0.019 0.000 1.152 108 A CA 0.819 52.869 52.037 0.021 0.000 0.728 108 A CB -0.269 18.745 19.000 0.024 0.000 0.814 108 A HN 0.296 nan 8.150 nan 0.000 0.464 109 K N -0.711 119.697 120.400 0.013 0.000 2.228 109 K HA -0.078 4.242 4.320 0.000 0.000 0.202 109 K C 1.852 178.461 176.600 0.015 0.000 1.051 109 K CA 0.771 57.065 56.287 0.012 0.000 0.960 109 K CB 0.015 32.518 32.500 0.006 0.000 0.743 109 K HN 0.337 nan 8.250 nan 0.000 0.458 110 Q N 0.726 120.537 119.800 0.018 0.000 2.049 110 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 110 Q C 0.826 176.844 176.000 0.029 0.000 0.971 110 Q CA 1.209 57.026 55.803 0.024 0.000 0.833 110 Q CB 0.068 28.823 28.738 0.028 0.000 0.896 110 Q HN 0.119 nan 8.270 nan 0.000 0.434 111 K N 0.460 120.880 120.400 0.032 0.000 2.911 111 K HA 0.156 4.476 4.320 0.000 0.000 0.239 111 K C 1.230 177.848 176.600 0.030 0.000 1.090 111 K CA -0.165 56.143 56.287 0.035 0.000 1.225 111 K CB -0.039 32.486 32.500 0.041 0.000 1.087 111 K HN 0.157 nan 8.250 nan 0.000 0.464 112 M N 1.248 120.863 119.600 0.026 0.000 2.257 112 M HA 0.005 4.485 4.480 0.000 0.000 0.260 112 M C -1.225 175.088 176.300 0.022 0.000 1.102 112 M CA 1.052 56.366 55.300 0.023 0.000 1.169 112 M CB -0.111 32.500 32.600 0.019 0.000 1.323 112 M HN -0.134 nan 8.290 nan 0.000 0.447 113 P HA 0.088 nan 4.420 nan 0.000 0.269 113 P C -1.130 176.184 177.300 0.024 0.000 1.601 113 P CA 0.617 63.730 63.100 0.021 0.000 0.831 113 P CB -0.269 31.443 31.700 0.020 0.000 1.688 114 D N -0.829 119.586 120.400 0.026 0.000 2.855 114 D HA 0.056 4.697 4.640 0.000 0.000 0.257 114 D C 0.183 176.497 176.300 0.024 0.000 1.542 114 D CA -0.036 53.980 54.000 0.028 0.000 1.164 114 D CB -0.441 40.377 40.800 0.031 0.000 1.004 114 D HN -0.029 nan 8.370 nan 0.000 0.293 115 L N 2.635 123.873 121.223 0.024 0.000 2.385 115 L HA 0.161 4.501 4.340 0.000 0.000 0.281 115 L C -0.122 176.760 176.870 0.021 0.000 1.106 115 L CA 0.161 55.014 54.840 0.022 0.000 0.856 115 L CB -0.430 41.642 42.059 0.023 0.000 1.186 115 L HN 0.232 nan 8.230 nan 0.000 0.453 116 N N 3.820 122.531 118.700 0.019 0.000 2.452 116 N HA 0.036 4.776 4.740 0.000 0.000 0.266 116 N C -1.061 174.459 175.510 0.017 0.000 1.209 116 N CA 0.416 53.477 53.050 0.017 0.000 0.929 116 N CB 0.477 38.973 38.487 0.016 0.000 1.063 116 N HN 0.572 nan 8.380 nan 0.000 0.472 117 T N 2.630 117.194 114.554 0.017 0.000 3.355 117 T HA 0.138 4.488 4.350 0.000 0.000 0.324 117 T C 0.999 175.709 174.700 0.016 0.000 0.932 117 T CA -0.619 61.491 62.100 0.017 0.000 1.032 117 T CB 1.320 70.199 68.868 0.019 0.000 1.027 117 T HN 0.370 nan 8.240 nan 0.000 0.456 118 T N 1.386 115.948 114.554 0.014 0.000 2.821 118 T HA -0.013 4.337 4.350 0.000 0.000 0.267 118 T C 0.603 175.311 174.700 0.014 0.000 1.046 118 T CA 0.971 63.079 62.100 0.013 0.000 1.139 118 T CB -0.071 68.804 68.868 0.012 0.000 0.871 118 T HN 0.460 nan 8.240 nan 0.000 0.454 119 D N 0.929 121.338 120.400 0.015 0.000 2.264 119 D HA 0.220 4.860 4.640 0.000 0.000 0.249 119 D C 0.999 177.311 176.300 0.019 0.000 1.070 119 D CA -0.563 53.447 54.000 0.016 0.000 0.912 119 D CB 0.764 41.574 40.800 0.017 0.000 1.193 119 D HN -0.129 nan 8.370 nan 0.000 0.427 120 L N 1.471 122.706 121.223 0.020 0.000 2.456 120 L HA -0.071 4.269 4.340 0.000 0.000 0.224 120 L C 1.901 178.790 176.870 0.031 0.000 1.148 120 L CA 1.114 55.968 54.840 0.024 0.000 0.825 120 L CB -0.869 41.203 42.059 0.022 0.000 0.937 120 L HN 0.462 nan 8.230 nan 0.000 0.450 121 E N 0.968 121.186 120.200 0.030 0.000 2.017 121 E HA -0.162 4.188 4.350 0.000 0.000 0.193 121 E C 2.276 178.898 176.600 0.037 0.000 0.997 121 E CA 1.797 58.218 56.400 0.035 0.000 0.804 121 E CB -0.067 29.650 29.700 0.028 0.000 0.757 121 E HN 0.344 nan 8.360 nan 0.000 0.448 122 A N 0.357 123.195 122.820 0.030 0.000 2.014 122 A HA 0.045 4.365 4.320 0.000 0.000 0.218 122 A C 2.310 179.914 177.584 0.033 0.000 1.163 122 A CA 1.540 53.595 52.037 0.029 0.000 0.652 122 A CB -0.738 18.276 19.000 0.023 0.000 0.808 122 A HN 0.339 nan 8.150 nan 0.000 0.449 123 A N 0.148 122.988 122.820 0.033 0.000 1.986 123 A HA 0.053 4.373 4.320 0.000 0.000 0.220 123 A C 2.439 180.049 177.584 0.043 0.000 1.171 123 A CA 2.154 54.211 52.037 0.034 0.000 0.640 123 A CB -0.879 18.140 19.000 0.031 0.000 0.811 123 A HN 1.009 nan 8.150 nan 0.000 0.451 124 A N -0.539 122.313 122.820 0.054 0.000 1.855 124 A HA -0.125 4.195 4.320 0.000 0.000 0.215 124 A C 2.202 179.825 177.584 0.065 0.000 1.191 124 A CA 1.879 53.960 52.037 0.073 0.000 0.613 124 A CB -0.400 18.662 19.000 0.103 0.000 0.829 124 A HN 0.431 nan 8.150 nan 0.000 0.442 125 R N -1.358 119.173 120.500 0.051 0.000 2.189 125 R HA 0.090 4.430 4.340 0.000 0.000 0.218 125 R C 1.934 178.255 176.300 0.035 0.000 1.074 125 R CA 1.321 57.445 56.100 0.040 0.000 0.991 125 R CB -0.386 29.932 30.300 0.030 0.000 0.883 125 R HN 0.564 nan 8.270 nan 0.000 0.457 126 M N -0.755 118.866 119.600 0.035 0.000 2.193 126 M HA -0.042 4.438 4.480 0.000 0.000 0.265 126 M C 1.454 177.775 176.300 0.035 0.000 1.071 126 M CA 1.068 56.387 55.300 0.032 0.000 1.140 126 M CB 0.045 32.663 32.600 0.030 0.000 1.369 126 M HN 0.035 nan 8.290 nan 0.000 0.423 127 I N -0.053 120.540 120.570 0.039 0.000 2.286 127 I HA -0.117 4.053 4.170 0.000 0.000 0.245 127 I C 2.564 178.707 176.117 0.042 0.000 1.104 127 I CA 1.353 62.677 61.300 0.040 0.000 1.397 127 I CB -1.857 36.168 38.000 0.041 0.000 1.072 127 I HN 0.200 nan 8.210 nan 0.000 0.417 128 A N 1.138 123.988 122.820 0.049 0.000 1.940 128 A HA -0.088 4.232 4.320 0.000 0.000 0.219 128 A C 2.266 179.871 177.584 0.034 0.000 1.176 128 A CA 1.848 53.914 52.037 0.048 0.000 0.631 128 A CB -1.241 17.792 19.000 0.056 0.000 0.814 128 A HN 0.466 nan 8.150 nan 0.000 0.446 129 G N -1.819 106.999 108.800 0.031 0.000 3.181 129 G HA2 0.283 4.243 3.960 0.000 0.000 0.219 129 G HA3 0.283 4.243 3.960 0.000 0.000 0.219 129 G C 1.068 175.983 174.900 0.025 0.000 1.182 129 G CA 0.812 45.927 45.100 0.024 0.000 0.791 129 G HN 0.431 nan 8.290 nan 0.000 0.537 130 S N 0.024 115.741 115.700 0.029 0.000 2.527 130 S HA 0.269 4.740 4.470 0.000 0.000 0.227 130 S C 1.797 176.414 174.600 0.028 0.000 1.059 130 S CA 0.293 58.511 58.200 0.030 0.000 0.919 130 S CB 0.427 63.647 63.200 0.034 0.000 0.805 130 S HN 0.412 nan 8.310 nan 0.000 0.500 131 A N 2.297 125.134 122.820 0.028 0.000 3.046 131 A HA 0.274 4.594 4.320 0.000 0.000 0.259 131 A C 1.059 178.656 177.584 0.022 0.000 1.843 131 A CA -0.014 52.038 52.037 0.025 0.000 1.451 131 A CB -0.557 18.460 19.000 0.028 0.000 1.025 131 A HN 0.494 nan 8.150 nan 0.000 0.625 132 R N -1.156 119.357 120.500 0.021 0.000 3.001 132 R HA 0.044 4.384 4.340 0.000 0.000 0.160 132 R C 1.368 177.678 176.300 0.018 0.000 0.830 132 R CA 0.699 56.809 56.100 0.017 0.000 1.363 132 R CB -0.166 30.144 30.300 0.016 0.000 1.669 132 R HN 0.402 nan 8.270 nan 0.000 0.553 133 S N 1.234 116.947 115.700 0.023 0.000 2.522 133 S HA 0.039 4.509 4.470 0.000 0.000 0.227 133 S C 1.490 176.109 174.600 0.031 0.000 0.986 133 S CA 1.063 59.279 58.200 0.027 0.000 0.929 133 S CB 0.042 63.261 63.200 0.030 0.000 0.769 133 S HN 0.126 nan 8.310 nan 0.000 0.529 134 M N 0.056 119.673 119.600 0.027 0.000 2.653 134 M HA 0.346 4.826 4.480 0.000 0.000 0.259 134 M C 1.204 177.513 176.300 0.015 0.000 1.244 134 M CA 0.730 56.047 55.300 0.028 0.000 1.163 134 M CB 0.469 33.086 32.600 0.028 0.000 1.309 134 M HN 0.290 nan 8.290 nan 0.000 0.509 135 G N 0.940 109.746 108.800 0.010 0.000 2.462 135 G HA2 0.019 3.980 3.960 0.000 0.000 0.124 135 G HA3 0.019 3.980 3.960 0.000 0.000 0.124 135 G C -0.679 174.223 174.900 0.004 0.000 1.062 135 G CA -0.551 44.550 45.100 0.002 0.000 0.764 135 G HN 0.208 nan 8.290 nan 0.000 0.485 136 V N -0.560 119.359 119.914 0.009 0.000 2.881 136 V HA 0.837 4.958 4.120 0.000 0.000 0.316 136 V C 0.250 176.352 176.094 0.014 0.000 1.070 136 V CA -0.900 61.407 62.300 0.011 0.000 0.976 136 V CB 2.098 33.929 31.823 0.013 0.000 1.038 136 V HN 0.386 nan 8.190 nan 0.000 0.446 137 E N 0.685 120.895 120.200 0.017 0.000 2.312 137 E HA 0.770 5.120 4.350 0.000 0.000 0.267 137 E C -1.814 174.807 176.600 0.035 0.000 0.894 137 E CA -0.717 55.696 56.400 0.021 0.000 0.773 137 E CB 2.771 32.480 29.700 0.016 0.000 1.241 137 E HN 0.414 nan 8.360 nan 0.000 0.432 138 V N 2.223 122.160 119.914 0.039 0.000 2.623 138 V HA 0.503 4.623 4.120 0.000 0.000 0.304 138 V C -0.734 175.388 176.094 0.046 0.000 1.054 138 V CA -0.644 61.696 62.300 0.065 0.000 0.882 138 V CB 1.724 33.595 31.823 0.079 0.000 1.002 138 V HN 0.471 nan 8.190 nan 0.000 0.424 139 V N 0.000 119.957 119.914 0.071 0.000 2.409 139 V HA 0.000 4.120 4.120 0.000 0.000 0.244 139 V CA 0.000 62.313 62.300 0.022 0.000 1.235 139 V CB 0.000 31.832 31.823 0.015 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556