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 1iwp_1_E DATA FIRST_RESID 11 DATA SEQUENCE FTLKTREGGV ASADERADEV VIGVGPAFDK HQHHTLIDMP HGAILKELIA DATA SEQUENCE GVEEEGLHAR VVRILRTSDV SFMAWDAANL SGSGIGIGIQ SKGTTVIHQR DATA SEQUENCE DLLPLSNLEL FSQAPLLTLE TYRQIGKNAA RYARKESPSP VPVVNDQMVR DATA SEQUENCE PKFMAKAALF HIKETKHVVQ DAEPVTLHID LVRE 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.802 175.800 0.004 0.000 0.967 11 F CA 0.000 58.001 58.000 0.002 0.000 1.383 11 F CB 0.000 39.002 39.000 0.004 0.000 1.145 12 T N 0.804 115.473 114.554 0.193 0.000 2.795 12 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 12 T C -0.816 173.948 174.700 0.108 0.000 0.980 12 T CA -0.720 61.446 62.100 0.110 0.000 1.012 12 T CB 1.525 70.427 68.868 0.057 0.000 0.936 12 T HN 0.634 nan 8.240 nan 0.000 0.457 13 L N 3.248 124.524 121.223 0.088 0.000 2.418 13 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 13 L C 0.139 177.056 176.870 0.079 0.000 1.135 13 L CA 0.590 55.477 54.840 0.078 0.000 0.870 13 L CB 0.029 42.134 42.059 0.077 0.000 1.154 13 L HN 0.854 nan 8.230 nan 0.000 0.462 14 K N 3.186 123.630 120.400 0.073 0.000 2.375 14 K HA 0.338 4.658 4.320 -0.000 0.000 0.249 14 K C -0.819 175.829 176.600 0.079 0.000 0.942 14 K CA -0.559 55.771 56.287 0.073 0.000 0.806 14 K CB 1.982 34.514 32.500 0.054 0.000 1.227 14 K HN 0.642 nan 8.250 nan 0.000 0.430 15 T N 1.697 116.306 114.554 0.091 0.000 2.907 15 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 15 T C -0.881 173.862 174.700 0.072 0.000 1.004 15 T CA -0.472 61.680 62.100 0.087 0.000 1.063 15 T CB 0.559 69.493 68.868 0.110 0.000 0.992 15 T HN 0.568 nan 8.240 nan 0.000 0.483 16 R N 2.967 123.515 120.500 0.081 0.000 2.476 16 R HA 0.236 4.576 4.340 -0.000 0.000 0.305 16 R C -0.521 175.840 176.300 0.101 0.000 0.965 16 R CA -0.623 55.535 56.100 0.096 0.000 0.867 16 R CB 0.801 31.178 30.300 0.129 0.000 1.176 16 R HN 0.569 nan 8.270 nan 0.000 0.447 17 E N 2.962 123.202 120.200 0.067 0.000 2.406 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.247 17 E C 0.327 176.983 176.600 0.093 0.000 1.160 17 E CA 0.446 56.876 56.400 0.049 0.000 0.950 17 E CB 0.902 30.622 29.700 0.033 0.000 0.993 17 E HN 0.811 nan 8.360 nan 0.000 0.472 18 G N 2.608 111.436 108.800 0.046 0.000 3.022 18 G HA2 0.424 4.384 3.960 -0.000 0.000 0.157 18 G HA3 0.424 4.384 3.960 -0.000 0.000 0.157 18 G C 0.325 175.271 174.900 0.076 0.000 1.691 18 G CA 0.237 45.416 45.100 0.132 0.000 1.079 18 G HN 0.512 nan 8.290 nan 0.000 0.549 19 G N -2.225 106.607 108.800 0.053 0.000 2.714 19 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 19 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 19 G C -0.528 174.376 174.900 0.006 0.000 1.308 19 G CA -0.197 44.924 45.100 0.035 0.000 0.964 19 G HN 1.077 nan 8.290 nan 0.000 0.484 20 V N 0.561 120.480 119.914 0.009 0.000 2.742 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 20 V C 0.961 177.050 176.094 -0.009 0.000 1.133 20 V CA 0.641 62.942 62.300 0.001 0.000 1.284 20 V CB -0.340 31.486 31.823 0.005 0.000 0.850 20 V HN 1.279 nan 8.190 nan 0.000 0.494 21 A N 5.868 128.677 122.820 -0.020 0.000 2.287 21 A HA 0.774 5.094 4.320 -0.000 0.000 0.273 21 A C 0.314 177.883 177.584 -0.024 0.000 1.091 21 A CA -0.065 51.955 52.037 -0.029 0.000 0.817 21 A CB 0.787 19.762 19.000 -0.041 0.000 1.069 21 A HN 1.117 nan 8.150 nan 0.000 0.492 22 S N -0.708 114.975 115.700 -0.029 0.000 2.548 22 S HA 0.663 5.133 4.470 -0.000 0.000 0.286 22 S C 0.011 174.586 174.600 -0.041 0.000 1.098 22 S CA -0.060 58.122 58.200 -0.030 0.000 0.930 22 S CB 1.734 64.920 63.200 -0.023 0.000 1.070 22 S HN 1.335 nan 8.310 nan 0.000 0.480 23 A N 2.053 124.844 122.820 -0.048 0.000 2.445 23 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 23 A C 0.340 177.891 177.584 -0.056 0.000 1.075 23 A CA 0.161 52.160 52.037 -0.063 0.000 0.777 23 A CB -0.189 18.766 19.000 -0.075 0.000 1.013 23 A HN 0.926 nan 8.150 nan 0.000 0.493 24 D N -0.173 120.190 120.400 -0.061 0.000 10.582 24 D HA -0.168 4.472 4.640 -0.000 0.000 0.328 24 D C -0.239 176.034 176.300 -0.045 0.000 3.012 24 D CA 1.685 55.653 54.000 -0.053 0.000 2.655 24 D CB -0.070 40.700 40.800 -0.050 0.000 1.141 24 D HN 0.849 nan 8.370 nan 0.000 0.896 25 E N 3.851 124.024 120.200 -0.045 0.000 2.675 25 E HA 0.195 4.545 4.350 -0.000 0.000 0.388 25 E C -0.882 175.682 176.600 -0.060 0.000 1.064 25 E CA -0.478 55.894 56.400 -0.046 0.000 0.749 25 E CB 0.132 29.809 29.700 -0.039 0.000 1.534 25 E HN 0.607 nan 8.360 nan 0.000 0.388 26 R N -0.034 120.427 120.500 -0.064 0.000 0.929 26 R HA -0.095 4.245 4.340 -0.000 0.000 0.433 26 R C 0.243 176.510 176.300 -0.055 0.000 1.355 26 R CA 0.496 56.548 56.100 -0.080 0.000 0.914 26 R CB -1.212 29.002 30.300 -0.143 0.000 2.957 26 R HN 0.464 nan 8.270 nan 0.000 0.521 27 A N 2.058 124.851 122.820 -0.044 0.000 2.121 27 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 27 A C 0.745 178.323 177.584 -0.009 0.000 1.154 27 A CA 1.759 53.781 52.037 -0.024 0.000 0.679 27 A CB -0.211 18.778 19.000 -0.018 0.000 0.795 27 A HN 0.668 nan 8.150 nan 0.000 0.458 28 D N 0.143 120.536 120.400 -0.011 0.000 2.970 28 D HA 0.255 4.895 4.640 -0.000 0.000 0.282 28 D C -0.275 176.062 176.300 0.061 0.000 1.291 28 D CA -0.327 53.693 54.000 0.033 0.000 0.967 28 D CB -0.470 40.366 40.800 0.060 0.000 1.017 28 D HN 0.688 nan 8.370 nan 0.000 0.512 29 E N -1.062 119.161 120.200 0.039 0.000 2.275 29 E HA 0.484 4.833 4.350 -0.000 0.000 0.270 29 E C -1.552 175.070 176.600 0.037 0.000 0.882 29 E CA -1.172 55.259 56.400 0.052 0.000 0.758 29 E CB 2.006 31.716 29.700 0.016 0.000 1.195 29 E HN -0.084 nan 8.360 nan 0.000 0.419 30 V N 3.764 123.705 119.914 0.045 0.000 2.257 30 V HA 0.157 4.277 4.120 -0.000 0.000 0.269 30 V C 0.026 176.132 176.094 0.019 0.000 1.040 30 V CA -0.846 61.476 62.300 0.037 0.000 0.813 30 V CB 1.010 32.864 31.823 0.052 0.000 1.065 30 V HN 0.646 nan 8.190 nan 0.000 0.457 31 V N 5.977 125.891 119.914 -0.000 0.000 2.617 31 V HA 0.072 4.192 4.120 -0.000 0.000 0.304 31 V C 0.378 176.461 176.094 -0.019 0.000 1.040 31 V CA 0.345 62.634 62.300 -0.018 0.000 1.149 31 V CB 0.631 32.432 31.823 -0.037 0.000 0.914 31 V HN 0.511 nan 8.190 nan 0.000 0.487 32 I N 4.527 125.074 120.570 -0.038 0.000 2.330 32 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 32 I C 0.752 176.816 176.117 -0.089 0.000 1.001 32 I CA 0.063 61.325 61.300 -0.063 0.000 1.193 32 I CB 1.118 39.066 38.000 -0.087 0.000 1.345 32 I HN 0.694 nan 8.210 nan 0.000 0.461 33 G N 6.709 115.460 108.800 -0.081 0.000 2.547 33 G HA2 0.528 4.488 3.960 -0.000 0.000 0.327 33 G HA3 0.528 4.488 3.960 -0.000 0.000 0.327 33 G C -0.178 174.639 174.900 -0.139 0.000 1.118 33 G CA -0.360 44.693 45.100 -0.078 0.000 1.022 33 G HN 0.470 nan 8.290 nan 0.000 0.464 34 V N 1.764 121.546 119.914 -0.220 0.000 2.785 34 V HA 0.875 4.995 4.120 -0.000 0.000 0.300 34 V C 1.002 177.033 176.094 -0.105 0.000 1.062 34 V CA -0.370 61.713 62.300 -0.361 0.000 1.029 34 V CB 1.007 32.454 31.823 -0.626 0.000 1.024 34 V HN 0.705 nan 8.190 nan 0.000 0.477 35 G N 2.722 111.512 108.800 -0.018 0.000 2.690 35 G HA2 0.315 4.275 3.960 -0.000 0.000 0.239 35 G HA3 0.315 4.275 3.960 -0.000 0.000 0.239 35 G C -1.505 173.456 174.900 0.102 0.000 1.233 35 G CA -0.533 44.620 45.100 0.088 0.000 0.847 35 G HN 0.736 nan 8.290 nan 0.000 0.588 36 P HA -0.060 nan 4.420 nan 0.000 0.222 36 P C 1.181 178.552 177.300 0.118 0.000 1.142 36 P CA 1.922 65.082 63.100 0.101 0.000 0.788 36 P CB 0.340 32.098 31.700 0.096 0.000 0.767 37 A N -2.895 119.991 122.820 0.110 0.000 2.419 37 A HA 0.207 4.527 4.320 -0.000 0.000 0.233 37 A C 0.474 178.083 177.584 0.041 0.000 1.217 37 A CA -0.419 51.660 52.037 0.070 0.000 0.944 37 A CB -0.797 18.217 19.000 0.022 0.000 1.025 37 A HN 0.064 nan 8.150 nan 0.000 0.524 38 F N 1.998 121.894 119.950 -0.089 0.000 2.623 38 F HA 0.192 4.719 4.527 0.000 0.000 0.383 38 F C 1.012 176.779 175.800 -0.055 0.000 1.077 38 F CA 1.095 58.963 58.000 -0.219 0.000 1.268 38 F CB 0.058 38.877 39.000 -0.302 0.000 1.053 38 F HN 0.462 nan 8.300 nan 0.000 0.571 39 D N 2.827 123.169 120.400 -0.096 0.000 2.782 39 D HA -0.314 4.326 4.640 -0.000 0.000 0.231 39 D C 0.512 176.845 176.300 0.055 0.000 1.163 39 D CA 1.964 56.007 54.000 0.071 0.000 0.680 39 D CB -0.398 40.511 40.800 0.182 0.000 1.062 39 D HN 0.826 nan 8.370 nan 0.000 0.425 40 K N -2.137 118.184 120.400 -0.131 0.000 2.834 40 K HA 0.088 4.408 4.320 -0.000 0.000 0.226 40 K C 1.174 177.504 176.600 -0.451 0.000 1.764 40 K CA -0.072 56.089 56.287 -0.210 0.000 1.093 40 K CB 0.029 32.406 32.500 -0.204 0.000 2.090 40 K HN 0.211 nan 8.250 nan 0.000 0.450 41 H N 0.366 119.195 119.070 -0.402 0.000 2.520 41 H HA 0.268 4.824 4.556 -0.000 0.000 0.279 41 H C 0.212 175.203 175.328 -0.562 0.000 0.990 41 H CA 0.343 56.128 56.048 -0.438 0.000 1.288 41 H CB 0.750 30.121 29.762 -0.652 0.000 1.446 41 H HN 0.102 nan 8.280 nan 0.000 0.538 42 Q N -0.403 119.061 119.800 -0.560 0.000 2.351 42 Q HA 0.290 4.630 4.340 -0.000 0.000 0.273 42 Q C -0.207 175.145 176.000 -1.080 0.000 1.077 42 Q CA -0.637 54.764 55.803 -0.669 0.000 0.843 42 Q CB 1.899 30.441 28.738 -0.327 0.000 1.367 42 Q HN 0.482 nan 8.270 nan 0.000 0.449 43 H N -0.440 118.133 119.070 -0.828 0.000 3.680 43 H HA 0.133 4.689 4.556 -0.000 0.000 0.260 43 H C -0.570 173.909 175.328 -1.415 0.000 1.183 43 H CA 0.246 55.710 56.048 -0.972 0.000 1.159 43 H CB 1.020 30.554 29.762 -0.380 0.000 1.567 43 H HN 0.687 nan 8.280 nan 0.000 0.648 44 H N -1.485 116.954 119.070 -1.050 0.000 3.008 44 H HA 0.473 5.029 4.556 0.000 0.000 0.354 44 H C 0.251 175.580 175.328 0.002 0.000 1.252 44 H CA -0.621 55.136 56.048 -0.484 0.000 1.117 44 H CB 0.737 30.411 29.762 -0.147 0.000 1.857 44 H HN -0.024 nan 8.280 nan 0.000 0.547 45 T N -1.466 113.285 114.554 0.328 0.000 2.793 45 T HA 0.188 4.538 4.350 -0.000 0.000 0.299 45 T C 1.411 176.374 174.700 0.439 0.000 1.038 45 T CA -0.705 61.637 62.100 0.404 0.000 0.948 45 T CB 0.331 69.361 68.868 0.270 0.000 1.231 45 T HN 0.560 nan 8.240 nan 0.000 0.538 46 L N 0.194 121.473 121.223 0.093 0.000 2.191 46 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 46 L C 1.969 178.802 176.870 -0.063 0.000 1.103 46 L CA 0.850 55.542 54.840 -0.247 0.000 0.769 46 L CB -0.600 41.200 42.059 -0.431 0.000 0.908 46 L HN 0.655 nan 8.230 nan 0.000 0.438 47 I N -3.321 117.230 120.570 -0.032 0.000 3.874 47 I HA 0.142 4.312 4.170 -0.000 0.000 0.331 47 I C -0.232 175.934 176.117 0.082 0.000 1.489 47 I CA 0.050 61.364 61.300 0.024 0.000 1.187 47 I CB -0.974 37.007 38.000 -0.030 0.000 1.150 47 I HN 0.166 nan 8.210 nan 0.000 0.412 48 D N 1.927 122.414 120.400 0.145 0.000 2.708 48 D HA -0.236 4.404 4.640 -0.000 0.000 0.236 48 D C 0.208 176.551 176.300 0.070 0.000 1.146 48 D CA 0.748 54.789 54.000 0.068 0.000 0.662 48 D CB -0.607 40.134 40.800 -0.097 0.000 1.059 48 D HN 0.575 nan 8.370 nan 0.000 0.428 49 M N 1.243 120.920 119.600 0.128 0.000 2.144 49 M HA 0.251 4.731 4.480 -0.000 0.000 0.356 49 M C -2.247 174.099 176.300 0.077 0.000 1.217 49 M CA -1.385 53.971 55.300 0.093 0.000 1.087 49 M CB 1.387 34.056 32.600 0.115 0.000 1.609 49 M HN -0.257 nan 8.290 nan 0.000 0.467 50 P HA -0.028 nan 4.420 nan 0.000 0.265 50 P C -0.505 176.789 177.300 -0.009 0.000 1.193 50 P CA 0.560 63.650 63.100 -0.016 0.000 0.765 50 P CB 0.281 31.979 31.700 -0.003 0.000 0.823 51 H N 1.962 120.913 119.070 -0.198 0.000 2.421 51 H HA -0.106 4.450 4.556 0.000 0.000 0.298 51 H C 2.232 177.509 175.328 -0.085 0.000 1.087 51 H CA 1.014 56.806 56.048 -0.428 0.000 1.330 51 H CB -0.244 28.868 29.762 -1.084 0.000 1.388 51 H HN 0.603 nan 8.280 nan 0.000 0.526 52 G N 0.675 109.527 108.800 0.087 0.000 2.421 52 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 52 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 52 G C 1.930 176.879 174.900 0.081 0.000 1.171 52 G CA 0.763 45.925 45.100 0.103 0.000 0.775 52 G HN 0.463 nan 8.290 nan 0.000 0.543 53 A N 0.508 123.358 122.820 0.050 0.000 1.933 53 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 53 A C 2.409 179.999 177.584 0.009 0.000 1.175 53 A CA 1.317 53.375 52.037 0.035 0.000 0.628 53 A CB -0.317 18.701 19.000 0.029 0.000 0.814 53 A HN 0.405 nan 8.150 nan 0.000 0.444 54 I N -1.111 119.438 120.570 -0.035 0.000 2.133 54 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 54 I C 2.156 178.220 176.117 -0.090 0.000 1.074 54 I CA 1.047 62.217 61.300 -0.217 0.000 1.342 54 I CB -0.278 37.466 38.000 -0.427 0.000 1.053 54 I HN 0.340 nan 8.210 nan 0.000 0.404 55 L N 1.028 122.295 121.223 0.074 0.000 2.651 55 L HA -0.164 4.176 4.340 -0.000 0.000 0.236 55 L C 1.969 178.864 176.870 0.041 0.000 1.173 55 L CA 1.645 56.528 54.840 0.071 0.000 0.843 55 L CB -0.817 41.375 42.059 0.222 0.000 0.964 55 L HN 0.136 nan 8.230 nan 0.000 0.454 56 K N -1.669 118.753 120.400 0.036 0.000 2.287 56 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 56 K C 1.684 178.301 176.600 0.028 0.000 1.061 56 K CA 0.181 56.489 56.287 0.035 0.000 0.976 56 K CB 0.283 32.809 32.500 0.044 0.000 0.898 56 K HN 0.180 nan 8.250 nan 0.000 0.492 57 E N 1.184 121.403 120.200 0.032 0.000 2.076 57 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 57 E C 2.033 178.663 176.600 0.050 0.000 0.979 57 E CA 0.698 57.128 56.400 0.050 0.000 0.807 57 E CB -0.052 29.702 29.700 0.091 0.000 0.761 57 E HN 0.302 nan 8.360 nan 0.000 0.454 58 L N 0.616 121.868 121.223 0.050 0.000 2.127 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 58 L C 2.412 179.295 176.870 0.021 0.000 1.089 58 L CA 0.979 55.846 54.840 0.044 0.000 0.757 58 L CB -0.368 41.706 42.059 0.026 0.000 0.899 58 L HN 0.103 nan 8.230 nan 0.000 0.434 59 I N -0.771 119.806 120.570 0.012 0.000 2.339 59 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 59 I C 2.782 178.898 176.117 -0.002 0.000 1.096 59 I CA 0.838 62.139 61.300 0.002 0.000 1.408 59 I CB -0.460 37.539 38.000 -0.001 0.000 1.092 59 I HN 0.132 nan 8.210 nan 0.000 0.423 60 A N 1.229 124.051 122.820 0.003 0.000 1.940 60 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 60 A C 2.401 179.984 177.584 -0.002 0.000 1.176 60 A CA 2.045 54.081 52.037 -0.001 0.000 0.631 60 A CB -1.441 17.564 19.000 0.008 0.000 0.814 60 A HN 0.475 nan 8.150 nan 0.000 0.446 61 G N -0.522 108.281 108.800 0.006 0.000 2.418 61 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 61 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 61 G C 1.499 176.398 174.900 -0.001 0.000 1.158 61 G CA 1.265 46.367 45.100 0.004 0.000 0.771 61 G HN 0.328 nan 8.290 nan 0.000 0.545 62 V N 1.273 121.189 119.914 0.002 0.000 2.214 62 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 62 V C 2.673 178.757 176.094 -0.016 0.000 1.045 62 V CA 2.465 64.766 62.300 0.002 0.000 0.993 62 V CB -0.968 30.858 31.823 0.004 0.000 0.633 62 V HN 0.516 nan 8.190 nan 0.000 0.449 63 E N 0.111 120.290 120.200 -0.035 0.000 2.097 63 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 63 E C 2.107 178.681 176.600 -0.044 0.000 1.000 63 E CA 1.636 57.999 56.400 -0.062 0.000 0.804 63 E CB -0.345 29.308 29.700 -0.077 0.000 0.740 63 E HN 0.680 nan 8.360 nan 0.000 0.454 64 E N 0.298 120.481 120.200 -0.028 0.000 2.333 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 64 E C 1.456 178.044 176.600 -0.020 0.000 1.010 64 E CA 0.845 57.232 56.400 -0.022 0.000 0.841 64 E CB 0.045 29.736 29.700 -0.015 0.000 0.757 64 E HN 0.141 nan 8.360 nan 0.000 0.508 65 E N -1.198 118.991 120.200 -0.020 0.000 2.476 65 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 65 E C 0.447 177.040 176.600 -0.011 0.000 1.021 65 E CA 0.474 56.865 56.400 -0.016 0.000 0.907 65 E CB 1.262 30.952 29.700 -0.016 0.000 0.974 65 E HN 0.239 nan 8.360 nan 0.000 0.489 66 G N 0.513 109.301 108.800 -0.019 0.000 2.215 66 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.198 66 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.198 66 G C -0.614 174.290 174.900 0.008 0.000 1.047 66 G CA -0.031 45.060 45.100 -0.015 0.000 0.747 66 G HN 0.058 nan 8.290 nan 0.000 0.495 67 L N -0.608 120.611 121.223 -0.005 0.000 2.327 67 L HA 0.738 5.078 4.340 -0.000 0.000 0.258 67 L C -0.091 176.784 176.870 0.008 0.000 1.024 67 L CA -1.408 53.472 54.840 0.067 0.000 0.825 67 L CB 1.679 43.779 42.059 0.068 0.000 1.386 67 L HN 0.222 nan 8.230 nan 0.000 0.417 68 H N 0.593 119.664 119.070 0.001 0.000 2.552 68 H HA 0.692 5.248 4.556 0.000 0.000 0.311 68 H C -0.219 175.107 175.328 -0.002 0.000 1.071 68 H CA -0.396 55.651 56.048 -0.001 0.000 1.307 68 H CB 1.182 30.943 29.762 -0.002 0.000 1.416 68 H HN 0.652 nan 8.280 nan 0.000 0.464 69 A N 4.119 126.981 122.820 0.070 0.000 2.289 69 A HA 0.521 4.841 4.320 -0.000 0.000 0.298 69 A C 0.156 177.762 177.584 0.036 0.000 1.208 69 A CA -0.613 51.448 52.037 0.040 0.000 0.845 69 A CB 0.224 19.230 19.000 0.011 0.000 1.125 69 A HN 0.782 nan 8.150 nan 0.000 0.517 70 R N 2.500 123.011 120.500 0.018 0.000 2.494 70 R HA 0.602 4.942 4.340 -0.000 0.000 0.305 70 R C -1.661 174.620 176.300 -0.032 0.000 0.959 70 R CA -0.354 55.745 56.100 -0.003 0.000 0.864 70 R CB 1.544 31.841 30.300 -0.006 0.000 1.159 70 R HN 0.476 nan 8.270 nan 0.000 0.446 71 V N 5.713 125.597 119.914 -0.051 0.000 2.483 71 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 71 V C -0.159 175.880 176.094 -0.092 0.000 1.035 71 V CA -0.500 61.755 62.300 -0.074 0.000 0.896 71 V CB 1.505 33.287 31.823 -0.068 0.000 0.986 71 V HN 0.661 nan 8.190 nan 0.000 0.447 72 V N 2.451 122.313 119.914 -0.087 0.000 3.130 72 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 72 V C -0.639 175.416 176.094 -0.065 0.000 1.158 72 V CA -1.209 61.044 62.300 -0.077 0.000 1.029 72 V CB 2.173 33.958 31.823 -0.062 0.000 1.057 72 V HN 0.841 nan 8.190 nan 0.000 0.436 73 R N 2.591 123.067 120.500 -0.040 0.000 2.275 73 R HA 0.540 4.880 4.340 -0.000 0.000 0.326 73 R C -0.894 175.409 176.300 0.006 0.000 0.973 73 R CA -0.773 55.318 56.100 -0.014 0.000 0.854 73 R CB 0.884 31.189 30.300 0.008 0.000 1.156 73 R HN 0.782 nan 8.270 nan 0.000 0.487 74 I N 6.604 127.182 120.570 0.014 0.000 2.598 74 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 74 I C 1.021 177.168 176.117 0.050 0.000 1.140 74 I CA 0.343 61.666 61.300 0.039 0.000 1.420 74 I CB 0.775 38.811 38.000 0.061 0.000 1.387 74 I HN 0.824 nan 8.210 nan 0.000 0.553 75 L N 5.523 126.775 121.223 0.048 0.000 2.840 75 L HA 0.074 4.414 4.340 -0.000 0.000 0.249 75 L C 2.093 178.987 176.870 0.040 0.000 1.119 75 L CA -0.027 54.842 54.840 0.049 0.000 0.930 75 L CB -0.121 41.965 42.059 0.046 0.000 1.295 75 L HN 0.570 nan 8.230 nan 0.000 0.534 76 R N -0.277 120.250 120.500 0.044 0.000 2.148 76 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 76 R C 0.911 177.224 176.300 0.022 0.000 1.103 76 R CA 1.167 57.288 56.100 0.036 0.000 0.983 76 R CB -0.327 30.004 30.300 0.053 0.000 0.874 76 R HN 0.081 nan 8.270 nan 0.000 0.451 77 T N -1.780 112.799 114.554 0.041 0.000 2.841 77 T HA 0.366 4.716 4.350 -0.000 0.000 0.296 77 T C -0.188 174.549 174.700 0.060 0.000 1.166 77 T CA -0.353 61.761 62.100 0.024 0.000 1.007 77 T CB 1.776 70.653 68.868 0.014 0.000 1.253 77 T HN 0.206 nan 8.240 nan 0.000 0.511 78 S N 0.475 116.216 115.700 0.068 0.000 2.603 78 S HA 0.268 4.738 4.470 -0.000 0.000 0.232 78 S C 0.116 174.877 174.600 0.268 0.000 1.016 78 S CA -0.395 57.881 58.200 0.127 0.000 0.976 78 S CB 0.072 63.276 63.200 0.005 0.000 0.921 78 S HN 0.714 nan 8.310 nan 0.000 0.516 79 D N 1.574 122.104 120.400 0.217 0.000 2.308 79 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 79 D C 1.159 177.616 176.300 0.261 0.000 1.127 79 D CA -0.054 54.090 54.000 0.241 0.000 0.876 79 D CB 2.012 42.937 40.800 0.208 0.000 1.176 79 D HN 0.021 nan 8.370 nan 0.000 0.446 80 V N 4.053 124.093 119.914 0.210 0.000 2.427 80 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 80 V C 2.330 178.550 176.094 0.209 0.000 1.051 80 V CA 2.686 65.098 62.300 0.188 0.000 1.048 80 V CB -0.286 31.624 31.823 0.144 0.000 0.666 80 V HN 0.745 nan 8.190 nan 0.000 0.456 81 S N -0.388 115.438 115.700 0.210 0.000 2.356 81 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 81 S C 1.900 176.621 174.600 0.203 0.000 1.032 81 S CA 1.784 60.090 58.200 0.177 0.000 1.005 81 S CB -0.987 62.251 63.200 0.063 0.000 0.867 81 S HN 0.519 nan 8.310 nan 0.000 0.449 82 F N 1.433 121.468 119.950 0.141 0.000 2.451 82 F HA 0.231 4.758 4.527 -0.000 0.000 0.299 82 F C 2.428 178.348 175.800 0.199 0.000 1.101 82 F CA 0.757 58.849 58.000 0.155 0.000 1.436 82 F CB -0.508 38.545 39.000 0.089 0.000 1.074 82 F HN 0.187 nan 8.300 nan 0.000 0.553 83 M N -0.896 118.896 119.600 0.320 0.000 2.134 83 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 83 M C 2.480 178.885 176.300 0.176 0.000 1.076 83 M CA 1.537 56.965 55.300 0.214 0.000 1.143 83 M CB -0.476 32.221 32.600 0.162 0.000 1.346 83 M HN 0.091 nan 8.290 nan 0.000 0.421 84 A N -1.165 121.779 122.820 0.208 0.000 2.121 84 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 84 A C 1.753 179.437 177.584 0.167 0.000 1.154 84 A CA 0.866 53.022 52.037 0.200 0.000 0.679 84 A CB -0.873 18.286 19.000 0.264 0.000 0.795 84 A HN 0.731 nan 8.150 nan 0.000 0.458 85 W N 0.963 122.211 121.300 -0.086 0.000 2.441 85 W HA -0.023 4.637 4.660 -0.000 0.000 0.302 85 W C 1.157 177.573 176.519 -0.171 0.000 1.191 85 W CA 1.554 58.687 57.345 -0.353 0.000 1.327 85 W CB -0.017 29.179 29.460 -0.440 0.000 1.128 85 W HN 0.343 nan 8.180 nan 0.000 0.522 86 D N -0.059 120.383 120.400 0.069 0.000 2.218 86 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 86 D C 2.178 178.407 176.300 -0.117 0.000 0.976 86 D CA 1.789 55.761 54.000 -0.046 0.000 0.853 86 D CB -0.763 40.091 40.800 0.091 0.000 0.939 86 D HN 0.204 nan 8.370 nan 0.000 0.481 87 A N 0.703 123.484 122.820 -0.065 0.000 1.929 87 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 87 A C 2.260 179.775 177.584 -0.115 0.000 1.176 87 A CA 1.619 53.617 52.037 -0.064 0.000 0.628 87 A CB -0.537 18.455 19.000 -0.013 0.000 0.816 87 A HN 0.211 nan 8.150 nan 0.000 0.444 88 A N 0.107 122.826 122.820 -0.169 0.000 2.015 88 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 88 A C 1.351 178.754 177.584 -0.302 0.000 1.163 88 A CA 1.520 53.431 52.037 -0.209 0.000 0.646 88 A CB -0.530 18.321 19.000 -0.248 0.000 0.806 88 A HN 0.562 nan 8.150 nan 0.000 0.448 89 N N -0.784 117.661 118.700 -0.424 0.000 2.327 89 N HA 0.391 5.131 4.740 -0.000 0.000 0.231 89 N C 0.232 175.591 175.510 -0.251 0.000 1.130 89 N CA 0.166 52.963 53.050 -0.422 0.000 0.845 89 N CB 0.464 38.542 38.487 -0.681 0.000 1.073 89 N HN 0.392 nan 8.380 nan 0.000 0.496 90 L N -1.608 119.508 121.223 -0.179 0.000 3.515 90 L HA 0.264 4.604 4.340 -0.000 0.000 0.322 90 L C -0.012 176.804 176.870 -0.090 0.000 1.225 90 L CA -0.022 54.748 54.840 -0.117 0.000 1.104 90 L CB 0.792 42.794 42.059 -0.095 0.000 1.506 90 L HN -0.028 nan 8.230 nan 0.000 0.624 91 S N -0.548 115.094 115.700 -0.096 0.000 2.498 91 S HA 0.444 4.914 4.470 -0.000 0.000 0.317 91 S C 1.252 175.816 174.600 -0.060 0.000 1.090 91 S CA -0.105 58.056 58.200 -0.064 0.000 1.089 91 S CB 1.701 64.871 63.200 -0.049 0.000 0.997 91 S HN 0.298 nan 8.310 nan 0.000 0.470 92 G N 2.715 111.487 108.800 -0.046 0.000 2.527 92 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.219 92 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.219 92 G C 1.334 176.217 174.900 -0.029 0.000 1.117 92 G CA 0.970 46.045 45.100 -0.041 0.000 0.759 92 G HN 0.960 nan 8.290 nan 0.000 0.556 93 S N -1.276 114.413 115.700 -0.019 0.000 2.524 93 S HA 0.371 4.841 4.470 -0.000 0.000 0.216 93 S C 2.017 176.613 174.600 -0.008 0.000 0.987 93 S CA 0.892 59.092 58.200 -0.000 0.000 0.909 93 S CB 0.134 63.347 63.200 0.023 0.000 0.781 93 S HN 1.406 nan 8.310 nan 0.000 0.521 94 G N 0.867 109.645 108.800 -0.036 0.000 2.320 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 94 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 94 G C -0.032 174.837 174.900 -0.051 0.000 1.033 94 G CA 0.225 45.290 45.100 -0.058 0.000 0.620 94 G HN 0.510 nan 8.290 nan 0.000 0.517 95 I N 2.024 122.590 120.570 -0.008 0.000 2.581 95 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 95 I C 0.989 177.113 176.117 0.013 0.000 1.047 95 I CA 0.612 61.923 61.300 0.019 0.000 1.374 95 I CB 1.467 39.515 38.000 0.079 0.000 1.423 95 I HN 0.553 nan 8.210 nan 0.000 0.549 96 G N 5.427 114.249 108.800 0.036 0.000 2.720 96 G HA2 0.683 4.643 3.960 -0.000 0.000 0.295 96 G HA3 0.683 4.643 3.960 -0.000 0.000 0.295 96 G C -1.489 173.458 174.900 0.077 0.000 1.437 96 G CA -0.498 44.621 45.100 0.032 0.000 0.886 96 G HN 0.401 nan 8.290 nan 0.000 0.509 97 I N 0.891 121.497 120.570 0.060 0.000 2.433 97 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 97 I C 0.604 176.753 176.117 0.054 0.000 1.001 97 I CA -0.774 60.572 61.300 0.077 0.000 1.119 97 I CB 2.306 40.344 38.000 0.063 0.000 1.289 97 I HN 0.601 nan 8.210 nan 0.000 0.438 98 G N 6.518 115.372 108.800 0.090 0.000 2.452 98 G HA2 0.782 4.742 3.960 -0.000 0.000 0.324 98 G HA3 0.782 4.742 3.960 -0.000 0.000 0.324 98 G C -1.387 173.553 174.900 0.067 0.000 1.214 98 G CA -0.486 44.658 45.100 0.074 0.000 0.947 98 G HN 0.590 nan 8.290 nan 0.000 0.478 99 I N 0.445 121.017 120.570 0.003 0.000 2.680 99 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 99 I C -0.802 175.329 176.117 0.023 0.000 1.244 99 I CA -0.691 60.621 61.300 0.020 0.000 1.042 99 I CB 2.084 40.043 38.000 -0.068 0.000 1.277 99 I HN 0.528 nan 8.210 nan 0.000 0.423 100 Q N 3.588 123.479 119.800 0.152 0.000 2.212 100 Q HA 0.393 4.733 4.340 -0.000 0.000 0.238 100 Q C 0.843 177.021 176.000 0.297 0.000 0.955 100 Q CA -0.667 55.262 55.803 0.211 0.000 0.906 100 Q CB 1.749 30.627 28.738 0.234 0.000 1.215 100 Q HN 0.716 nan 8.270 nan 0.000 0.478 101 S N 0.891 116.754 115.700 0.272 0.000 2.383 101 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 101 S C 1.501 176.328 174.600 0.379 0.000 1.030 101 S CA 1.612 59.921 58.200 0.182 0.000 1.002 101 S CB -0.124 63.168 63.200 0.154 0.000 0.829 101 S HN 0.569 nan 8.310 nan 0.000 0.467 102 K N 0.763 121.407 120.400 0.406 0.000 2.442 102 K HA 0.096 4.416 4.320 -0.000 0.000 0.198 102 K C 1.411 178.195 176.600 0.307 0.000 1.042 102 K CA 1.139 57.698 56.287 0.453 0.000 0.958 102 K CB -0.215 32.504 32.500 0.366 0.000 0.766 102 K HN 0.432 nan 8.250 nan 0.000 0.474 103 G N 0.533 109.522 108.800 0.316 0.000 2.352 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.204 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.204 103 G C 0.182 175.273 174.900 0.318 0.000 1.004 103 G CA -0.018 45.291 45.100 0.347 0.000 0.648 103 G HN 0.328 nan 8.290 nan 0.000 0.491 104 T N 2.759 117.445 114.554 0.220 0.000 2.819 104 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 104 T C 0.261 175.087 174.700 0.210 0.000 1.013 104 T CA 1.429 63.638 62.100 0.181 0.000 1.159 104 T CB 0.831 69.777 68.868 0.130 0.000 1.007 104 T HN 0.485 nan 8.240 nan 0.000 0.514 105 T N 2.539 117.236 114.554 0.237 0.000 2.893 105 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 105 T C -0.825 174.077 174.700 0.335 0.000 1.028 105 T CA -0.713 61.543 62.100 0.260 0.000 0.995 105 T CB 2.044 71.039 68.868 0.212 0.000 1.051 105 T HN 0.572 nan 8.240 nan 0.000 0.470 106 V N 3.171 123.237 119.914 0.253 0.000 2.733 106 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 106 V C -1.501 174.697 176.094 0.173 0.000 1.084 106 V CA -0.939 61.473 62.300 0.187 0.000 0.905 106 V CB 1.430 33.297 31.823 0.075 0.000 1.010 106 V HN 0.908 nan 8.190 nan 0.000 0.424 107 I N 7.660 128.323 120.570 0.156 0.000 2.291 107 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 107 I C 0.140 176.263 176.117 0.009 0.000 1.050 107 I CA -0.274 61.104 61.300 0.129 0.000 1.245 107 I CB 0.429 38.545 38.000 0.195 0.000 1.405 107 I HN 0.714 nan 8.210 nan 0.000 0.478 108 H N 5.990 125.062 119.070 0.004 0.000 2.850 108 H HA 0.559 5.115 4.556 -0.000 0.000 0.297 108 H C -0.838 174.456 175.328 -0.058 0.000 1.508 108 H CA -0.390 55.649 56.048 -0.015 0.000 1.513 108 H CB 2.016 31.813 29.762 0.058 0.000 1.803 108 H HN 0.392 nan 8.280 nan 0.000 0.830 109 Q N 1.228 121.250 119.800 0.370 0.000 2.364 109 Q HA 0.155 4.495 4.340 -0.000 0.000 0.257 109 Q C -0.806 175.199 176.000 0.008 0.000 0.956 109 Q CA -0.704 55.152 55.803 0.088 0.000 0.924 109 Q CB 1.912 30.668 28.738 0.030 0.000 1.413 109 Q HN 0.926 nan 8.270 nan 0.000 0.418 110 R N 2.432 122.839 120.500 -0.154 0.000 2.924 110 R HA 0.085 4.425 4.340 -0.000 0.000 0.272 110 R C -0.425 175.857 176.300 -0.030 0.000 1.012 110 R CA 0.852 56.803 56.100 -0.247 0.000 1.171 110 R CB 0.328 30.458 30.300 -0.284 0.000 1.086 110 R HN 0.730 nan 8.270 nan 0.000 0.489 111 D N -1.722 118.705 120.400 0.044 0.000 2.328 111 D HA -0.181 4.459 4.640 -0.000 0.000 0.167 111 D C -0.047 176.338 176.300 0.141 0.000 1.205 111 D CA 1.677 55.730 54.000 0.089 0.000 1.128 111 D CB -0.810 40.011 40.800 0.035 0.000 1.157 111 D HN 0.451 nan 8.370 nan 0.000 0.468 112 L N 1.042 122.387 121.223 0.205 0.000 2.399 112 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 112 L C 1.088 178.081 176.870 0.206 0.000 1.114 112 L CA -0.727 54.240 54.840 0.211 0.000 0.804 112 L CB 0.858 43.104 42.059 0.312 0.000 1.146 112 L HN -0.076 nan 8.230 nan 0.000 0.451 113 L N 3.076 124.331 121.223 0.053 0.000 2.483 113 L HA 0.024 4.364 4.340 -0.000 0.000 0.275 113 L C -1.398 175.297 176.870 -0.291 0.000 1.220 113 L CA -1.174 53.583 54.840 -0.139 0.000 0.833 113 L CB 0.143 42.129 42.059 -0.122 0.000 1.102 113 L HN 0.446 nan 8.230 nan 0.000 0.490 114 P HA -0.151 nan 4.420 nan 0.000 0.215 114 P C 1.321 178.357 177.300 -0.439 0.000 1.153 114 P CA 1.347 63.830 63.100 -1.028 0.000 0.853 114 P CB 0.189 30.935 31.700 -1.590 0.000 0.788 115 L N -2.005 119.020 121.223 -0.330 0.000 2.591 115 L HA 0.117 4.457 4.340 -0.000 0.000 0.228 115 L C 1.312 178.108 176.870 -0.122 0.000 1.133 115 L CA 0.033 54.771 54.840 -0.169 0.000 0.880 115 L CB -0.309 41.686 42.059 -0.108 0.000 1.033 115 L HN 0.014 nan 8.230 nan 0.000 0.450 116 S N 0.369 116.005 115.700 -0.107 0.000 2.745 116 S HA 0.564 5.034 4.470 -0.000 0.000 0.292 116 S C -0.405 173.996 174.600 -0.332 0.000 1.127 116 S CA -0.558 57.561 58.200 -0.135 0.000 1.007 116 S CB 1.077 64.237 63.200 -0.066 0.000 1.165 116 S HN 0.535 nan 8.310 nan 0.000 0.544 117 N N -0.601 117.883 118.700 -0.360 0.000 3.465 117 N HA 0.106 4.846 4.740 -0.000 0.000 0.244 117 N C -0.255 175.059 175.510 -0.327 0.000 1.454 117 N CA -0.686 52.006 53.050 -0.597 0.000 0.865 117 N CB 0.179 38.320 38.487 -0.575 0.000 1.439 117 N HN 0.457 nan 8.380 nan 0.000 0.480 118 L N -0.470 120.558 121.223 -0.326 0.000 2.200 118 L HA 0.285 4.625 4.340 -0.000 0.000 0.200 118 L C 0.286 177.023 176.870 -0.221 0.000 1.072 118 L CA 0.966 55.616 54.840 -0.316 0.000 0.787 118 L CB -0.084 41.623 42.059 -0.588 0.000 0.957 118 L HN 0.551 nan 8.230 nan 0.000 0.459 119 E N -0.095 119.983 120.200 -0.203 0.000 2.356 119 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 119 E C -1.705 174.674 176.600 -0.369 0.000 0.904 119 E CA -0.659 55.600 56.400 -0.236 0.000 0.757 119 E CB 3.245 32.904 29.700 -0.068 0.000 1.232 119 E HN -0.180 nan 8.360 nan 0.000 0.442 120 L N 1.833 122.687 121.223 -0.614 0.000 2.388 120 L HA 0.585 4.925 4.340 -0.000 0.000 0.264 120 L C -1.854 174.435 176.870 -0.968 0.000 0.998 120 L CA -0.473 54.033 54.840 -0.556 0.000 0.817 120 L CB 1.282 43.162 42.059 -0.298 0.000 1.338 120 L HN 0.506 nan 8.230 nan 0.000 0.414 121 F N 2.657 122.581 119.950 -0.043 0.000 2.660 121 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 121 F C 0.988 176.764 175.800 -0.039 0.000 1.257 121 F CA -0.311 57.655 58.000 -0.057 0.000 1.200 121 F CB 1.088 40.032 39.000 -0.094 0.000 1.473 121 F HN 0.535 nan 8.300 nan 0.000 0.561 122 S N -0.271 115.434 115.700 0.009 0.000 2.650 122 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 122 S C 0.465 175.077 174.600 0.020 0.000 0.960 122 S CA 0.010 58.215 58.200 0.008 0.000 0.925 122 S CB -0.183 62.999 63.200 -0.031 0.000 0.775 122 S HN 0.633 nan 8.310 nan 0.000 0.525 123 Q N 0.338 120.158 119.800 0.033 0.000 3.300 123 Q HA 0.547 4.887 4.340 -0.000 0.000 0.271 123 Q C 0.915 176.911 176.000 -0.007 0.000 0.926 123 Q CA -0.188 55.623 55.803 0.013 0.000 0.788 123 Q CB 1.241 29.989 28.738 0.016 0.000 1.385 123 Q HN 0.408 nan 8.270 nan 0.000 0.424 124 A N 2.231 125.047 122.820 -0.007 0.000 1.894 124 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 124 A C -0.654 176.874 177.584 -0.093 0.000 1.237 124 A CA 1.816 53.847 52.037 -0.009 0.000 0.660 124 A CB -1.428 17.584 19.000 0.020 0.000 0.835 124 A HN 0.457 nan 8.150 nan 0.000 0.461 125 P HA -0.125 nan 4.420 nan 0.000 0.223 125 P C 0.801 177.990 177.300 -0.185 0.000 1.140 125 P CA 0.959 63.803 63.100 -0.427 0.000 0.783 125 P CB -0.116 30.938 31.700 -1.078 0.000 0.759 126 L N -2.604 118.563 121.223 -0.094 0.000 2.640 126 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 126 L C 0.658 177.507 176.870 -0.035 0.000 1.123 126 L CA -0.208 54.611 54.840 -0.034 0.000 0.900 126 L CB -0.181 41.876 42.059 -0.004 0.000 1.146 126 L HN -0.057 nan 8.230 nan 0.000 0.484 127 L N 0.985 122.173 121.223 -0.059 0.000 2.281 127 L HA 0.254 4.594 4.340 -0.000 0.000 0.285 127 L C 0.915 177.770 176.870 -0.024 0.000 1.074 127 L CA -0.215 54.541 54.840 -0.140 0.000 0.817 127 L CB 1.221 43.060 42.059 -0.366 0.000 1.168 127 L HN 0.148 nan 8.230 nan 0.000 0.434 128 T N -0.288 114.247 114.554 -0.031 0.000 2.902 128 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 128 T C 1.112 175.897 174.700 0.141 0.000 1.048 128 T CA -0.744 61.392 62.100 0.060 0.000 0.941 128 T CB 0.852 69.738 68.868 0.029 0.000 1.432 128 T HN 0.428 nan 8.240 nan 0.000 0.586 129 L N -0.144 121.160 121.223 0.136 0.000 2.209 129 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 129 L C 2.733 179.661 176.870 0.098 0.000 1.094 129 L CA 0.867 55.804 54.840 0.162 0.000 0.790 129 L CB -0.535 41.588 42.059 0.106 0.000 0.932 129 L HN 0.650 nan 8.230 nan 0.000 0.447 130 E N -0.349 119.879 120.200 0.046 0.000 2.204 130 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 130 E C 2.033 178.622 176.600 -0.020 0.000 0.989 130 E CA 1.390 57.800 56.400 0.017 0.000 0.824 130 E CB -0.209 29.497 29.700 0.010 0.000 0.756 130 E HN 0.335 nan 8.360 nan 0.000 0.477 131 T N -0.337 114.177 114.554 -0.066 0.000 2.770 131 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 131 T C 1.031 175.572 174.700 -0.265 0.000 1.039 131 T CA 0.737 62.715 62.100 -0.203 0.000 1.143 131 T CB -0.407 68.265 68.868 -0.325 0.000 0.866 131 T HN 0.154 nan 8.240 nan 0.000 0.428 132 Y N 1.475 121.685 120.300 -0.150 0.000 2.716 132 Y HA 0.063 4.613 4.550 -0.000 0.000 0.302 132 Y C 2.344 178.190 175.900 -0.090 0.000 1.160 132 Y CA 0.277 58.294 58.100 -0.138 0.000 1.362 132 Y CB -0.255 38.169 38.460 -0.061 0.000 0.988 132 Y HN 0.008 nan 8.280 nan 0.000 0.546 133 R N -0.292 120.233 120.500 0.042 0.000 2.102 133 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 133 R C 1.783 178.079 176.300 -0.007 0.000 1.131 133 R CA 0.998 57.114 56.100 0.027 0.000 1.054 133 R CB -0.486 29.829 30.300 0.025 0.000 0.954 133 R HN 0.010 nan 8.270 nan 0.000 0.465 134 Q N 0.621 120.402 119.800 -0.033 0.000 2.291 134 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 134 Q C 1.903 177.888 176.000 -0.025 0.000 0.976 134 Q CA 1.184 56.971 55.803 -0.027 0.000 0.875 134 Q CB -0.047 28.678 28.738 -0.022 0.000 0.927 134 Q HN 0.469 nan 8.270 nan 0.000 0.450 135 I N -0.134 120.387 120.570 -0.081 0.000 3.176 135 I HA -0.116 4.054 4.170 -0.000 0.000 0.275 135 I C 1.852 177.984 176.117 0.026 0.000 1.298 135 I CA 0.669 61.932 61.300 -0.062 0.000 1.445 135 I CB -0.198 37.645 38.000 -0.262 0.000 1.075 135 I HN 0.146 nan 8.210 nan 0.000 0.482 136 G N 0.789 109.598 108.800 0.015 0.000 2.570 136 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 136 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 136 G C 1.626 176.536 174.900 0.017 0.000 1.168 136 G CA -0.071 45.045 45.100 0.026 0.000 0.831 136 G HN 0.195 nan 8.290 nan 0.000 0.564 137 K N 0.787 121.186 120.400 -0.002 0.000 1.987 137 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 137 K C 2.325 178.892 176.600 -0.054 0.000 1.051 137 K CA 1.578 57.851 56.287 -0.023 0.000 0.942 137 K CB -0.363 32.121 32.500 -0.027 0.000 0.722 137 K HN 0.079 nan 8.250 nan 0.000 0.444 138 N N 0.731 119.393 118.700 -0.064 0.000 2.061 138 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 138 N C 1.723 177.111 175.510 -0.203 0.000 1.030 138 N CA 1.672 54.609 53.050 -0.188 0.000 0.856 138 N CB -0.459 37.978 38.487 -0.084 0.000 1.023 138 N HN 0.297 nan 8.380 nan 0.000 0.424 139 A N 0.778 123.649 122.820 0.086 0.000 1.849 139 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 139 A C 2.339 180.009 177.584 0.144 0.000 1.202 139 A CA 2.575 54.766 52.037 0.257 0.000 0.629 139 A CB -1.480 17.630 19.000 0.183 0.000 0.834 139 A HN 0.353 nan 8.150 nan 0.000 0.447 140 A N -0.696 122.159 122.820 0.058 0.000 1.927 140 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 140 A C 2.192 179.781 177.584 0.007 0.000 1.185 140 A CA 1.976 54.035 52.037 0.036 0.000 0.639 140 A CB -0.602 18.405 19.000 0.012 0.000 0.820 140 A HN 0.498 nan 8.150 nan 0.000 0.451 141 R N -1.556 118.899 120.500 -0.075 0.000 2.105 141 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 141 R C 1.955 178.206 176.300 -0.082 0.000 1.135 141 R CA 1.759 57.782 56.100 -0.129 0.000 0.967 141 R CB -0.912 29.233 30.300 -0.258 0.000 0.861 141 R HN 0.712 nan 8.270 nan 0.000 0.442 142 Y N 0.674 120.989 120.300 0.024 0.000 2.133 142 Y HA -0.046 4.504 4.550 -0.000 0.000 0.287 142 Y C 2.579 178.491 175.900 0.020 0.000 1.134 142 Y CA 0.807 58.922 58.100 0.024 0.000 1.133 142 Y CB -1.007 37.472 38.460 0.032 0.000 0.987 142 Y HN 0.077 nan 8.280 nan 0.000 0.502 143 A N 0.160 123.098 122.820 0.197 0.000 2.139 143 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 143 A C 1.863 179.492 177.584 0.075 0.000 1.159 143 A CA 1.446 53.549 52.037 0.111 0.000 0.662 143 A CB -0.524 18.529 19.000 0.088 0.000 0.796 143 A HN 0.412 nan 8.150 nan 0.000 0.463 144 R N -1.070 119.470 120.500 0.067 0.000 2.609 144 R HA 0.183 4.523 4.340 -0.000 0.000 0.326 144 R C -0.415 175.912 176.300 0.044 0.000 1.090 144 R CA -0.059 56.067 56.100 0.043 0.000 1.072 144 R CB 0.049 30.364 30.300 0.025 0.000 1.330 144 R HN 0.495 nan 8.270 nan 0.000 0.572 145 K N 0.754 121.195 120.400 0.069 0.000 3.069 145 K HA -0.228 4.092 4.320 -0.000 0.000 0.267 145 K C -0.578 176.059 176.600 0.062 0.000 1.082 145 K CA 1.090 57.419 56.287 0.071 0.000 0.782 145 K CB -1.042 31.486 32.500 0.046 0.000 1.230 145 K HN 0.438 nan 8.250 nan 0.000 0.488 146 E N 0.079 120.310 120.200 0.051 0.000 2.239 146 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 146 E C -0.185 176.430 176.600 0.024 0.000 1.016 146 E CA -0.672 55.735 56.400 0.012 0.000 0.882 146 E CB 1.592 31.269 29.700 -0.039 0.000 1.190 146 E HN 0.047 nan 8.360 nan 0.000 0.415 147 S N 2.174 117.874 115.700 -0.000 0.000 2.217 147 S HA 0.241 4.711 4.470 -0.000 0.000 0.168 147 S C -2.250 172.315 174.600 -0.058 0.000 1.526 147 S CA -1.508 56.706 58.200 0.025 0.000 1.150 147 S CB -0.087 63.143 63.200 0.051 0.000 1.158 147 S HN 0.271 nan 8.310 nan 0.000 0.473 148 P HA 0.149 nan 4.420 nan 0.000 0.269 148 P C -0.328 176.906 177.300 -0.110 0.000 1.215 148 P CA -0.209 62.773 63.100 -0.197 0.000 0.780 148 P CB 0.621 32.108 31.700 -0.354 0.000 0.898 149 S N 1.933 117.598 115.700 -0.059 0.000 2.481 149 S HA 0.236 4.706 4.470 -0.000 0.000 0.282 149 S C -2.240 172.360 174.600 0.000 0.000 1.243 149 S CA -1.055 57.137 58.200 -0.014 0.000 1.078 149 S CB -0.755 62.440 63.200 -0.009 0.000 0.916 149 S HN 0.269 nan 8.310 nan 0.000 0.495 150 P HA 0.031 nan 4.420 nan 0.000 0.267 150 P C -0.454 176.895 177.300 0.082 0.000 1.201 150 P CA -0.391 62.761 63.100 0.088 0.000 0.775 150 P CB 0.299 32.049 31.700 0.082 0.000 0.854 151 V N 5.300 125.305 119.914 0.152 0.000 2.475 151 V HA -0.010 4.110 4.120 -0.000 0.000 0.292 151 V C -1.768 174.406 176.094 0.133 0.000 1.003 151 V CA -0.784 61.623 62.300 0.179 0.000 1.120 151 V CB -0.726 31.321 31.823 0.374 0.000 0.937 151 V HN 0.593 nan 8.190 nan 0.000 0.476 152 P HA 0.008 nan 4.420 nan 0.000 0.255 152 P C -0.076 177.258 177.300 0.057 0.000 1.173 152 P CA 0.243 63.372 63.100 0.049 0.000 0.780 152 P CB 0.051 31.773 31.700 0.036 0.000 0.758 153 V N 3.249 123.171 119.914 0.013 0.000 2.763 153 V HA 0.254 4.374 4.120 -0.000 0.000 0.306 153 V C 0.322 176.425 176.094 0.014 0.000 1.059 153 V CA -0.374 61.922 62.300 -0.008 0.000 1.138 153 V CB 0.594 32.376 31.823 -0.068 0.000 0.940 153 V HN 0.340 nan 8.190 nan 0.000 0.489 154 V N 1.579 121.510 119.914 0.028 0.000 2.628 154 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 154 V C -0.491 175.613 176.094 0.016 0.000 1.045 154 V CA -0.707 61.608 62.300 0.025 0.000 0.905 154 V CB 1.478 33.322 31.823 0.035 0.000 0.997 154 V HN 1.142 nan 8.190 nan 0.000 0.436 155 N N 1.595 120.304 118.700 0.015 0.000 2.310 155 N HA 0.462 5.202 4.740 -0.000 0.000 0.292 155 N C -2.005 173.518 175.510 0.023 0.000 1.049 155 N CA -0.343 52.716 53.050 0.015 0.000 0.849 155 N CB 2.399 40.890 38.487 0.005 0.000 1.532 155 N HN 0.980 nan 8.380 nan 0.000 0.479 156 D N 2.270 122.689 120.400 0.032 0.000 2.542 156 D HA 0.101 4.741 4.640 -0.000 0.000 0.252 156 D C 0.540 176.866 176.300 0.043 0.000 1.222 156 D CA -0.231 53.794 54.000 0.041 0.000 0.895 156 D CB 1.411 42.246 40.800 0.059 0.000 1.207 156 D HN 0.781 nan 8.370 nan 0.000 0.558 157 Q N 2.528 122.346 119.800 0.031 0.000 2.297 157 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 157 Q C 0.928 176.946 176.000 0.030 0.000 0.981 157 Q CA 1.134 56.952 55.803 0.026 0.000 0.876 157 Q CB 0.085 28.833 28.738 0.016 0.000 0.921 157 Q HN 0.366 nan 8.270 nan 0.000 0.446 158 M N 0.181 119.804 119.600 0.039 0.000 2.428 158 M HA 0.105 4.585 4.480 -0.000 0.000 0.239 158 M C 1.529 177.866 176.300 0.062 0.000 1.121 158 M CA 0.112 55.432 55.300 0.033 0.000 1.019 158 M CB 0.426 33.037 32.600 0.018 0.000 1.485 158 M HN 0.106 nan 8.290 nan 0.000 0.484 159 V N 0.582 120.566 119.914 0.116 0.000 2.295 159 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 159 V C 2.528 178.745 176.094 0.205 0.000 1.049 159 V CA 2.091 64.534 62.300 0.238 0.000 1.024 159 V CB -0.790 31.147 31.823 0.191 0.000 0.648 159 V HN 0.483 nan 8.190 nan 0.000 0.447 160 R N 0.600 121.165 120.500 0.108 0.000 2.073 160 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 160 R C -0.016 176.305 176.300 0.034 0.000 1.134 160 R CA 1.953 58.099 56.100 0.076 0.000 0.952 160 R CB -1.392 28.935 30.300 0.045 0.000 0.850 160 R HN 0.406 nan 8.270 nan 0.000 0.433 161 P HA -0.151 nan 4.420 nan 0.000 0.216 161 P C 0.509 177.756 177.300 -0.089 0.000 1.150 161 P CA 1.638 64.720 63.100 -0.030 0.000 0.837 161 P CB 0.042 31.725 31.700 -0.027 0.000 0.786 162 K N -2.337 117.973 120.400 -0.150 0.000 2.128 162 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 162 K C 1.506 177.773 176.600 -0.556 0.000 1.050 162 K CA 1.170 57.209 56.287 -0.413 0.000 0.966 162 K CB -0.148 31.963 32.500 -0.649 0.000 0.759 162 K HN 0.150 nan 8.250 nan 0.000 0.454 163 F N 0.044 119.977 119.950 -0.028 0.000 2.653 163 F HA 0.195 4.722 4.527 -0.000 0.000 0.288 163 F C 2.132 177.904 175.800 -0.047 0.000 1.121 163 F CA -0.167 57.803 58.000 -0.051 0.000 1.384 163 F CB -0.247 38.719 39.000 -0.057 0.000 1.115 163 F HN -0.127 nan 8.300 nan 0.000 0.599 164 M N 0.971 120.650 119.600 0.132 0.000 2.113 164 M HA -0.323 4.157 4.480 -0.000 0.000 0.255 164 M C 2.374 178.711 176.300 0.063 0.000 1.073 164 M CA 2.483 57.831 55.300 0.081 0.000 1.091 164 M CB -0.251 32.379 32.600 0.051 0.000 1.309 164 M HN 0.154 nan 8.290 nan 0.000 0.407 165 A N -0.126 122.719 122.820 0.042 0.000 1.908 165 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 165 A C 2.169 179.789 177.584 0.059 0.000 1.181 165 A CA 2.232 54.294 52.037 0.042 0.000 0.627 165 A CB -0.832 18.180 19.000 0.020 0.000 0.818 165 A HN 0.665 nan 8.150 nan 0.000 0.445 166 K N -0.566 119.861 120.400 0.046 0.000 2.057 166 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 166 K C 2.197 178.790 176.600 -0.012 0.000 1.050 166 K CA 1.032 57.327 56.287 0.015 0.000 0.935 166 K CB -0.315 32.170 32.500 -0.025 0.000 0.715 166 K HN 0.374 nan 8.250 nan 0.000 0.439 167 A N 1.065 123.892 122.820 0.012 0.000 1.978 167 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 167 A C 2.254 179.932 177.584 0.157 0.000 1.170 167 A CA 1.979 54.044 52.037 0.047 0.000 0.636 167 A CB -0.688 18.341 19.000 0.049 0.000 0.810 167 A HN 0.477 nan 8.150 nan 0.000 0.448 168 A N -0.394 122.509 122.820 0.139 0.000 1.898 168 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 168 A C 2.151 179.865 177.584 0.217 0.000 1.181 168 A CA 1.341 53.481 52.037 0.172 0.000 0.620 168 A CB -0.510 18.559 19.000 0.116 0.000 0.819 168 A HN 0.469 nan 8.150 nan 0.000 0.442 169 L N -1.921 119.433 121.223 0.218 0.000 2.046 169 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 169 L C 2.529 179.621 176.870 0.371 0.000 1.077 169 L CA 1.390 56.385 54.840 0.258 0.000 0.747 169 L CB -0.575 41.645 42.059 0.268 0.000 0.896 169 L HN 0.443 nan 8.230 nan 0.000 0.432 170 F N -1.121 118.904 119.950 0.125 0.000 2.186 170 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 170 F C 2.724 178.608 175.800 0.139 0.000 1.090 170 F CA 0.965 59.038 58.000 0.121 0.000 1.307 170 F CB -0.254 38.828 39.000 0.137 0.000 1.019 170 F HN 0.212 nan 8.300 nan 0.000 0.489 171 H N 0.270 119.498 119.070 0.264 0.000 2.423 171 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 171 H C 2.238 177.627 175.328 0.102 0.000 1.075 171 H CA 1.005 57.149 56.048 0.160 0.000 1.342 171 H CB 0.207 30.047 29.762 0.129 0.000 1.395 171 H HN 0.125 nan 8.280 nan 0.000 0.530 172 I N 1.233 121.842 120.570 0.065 0.000 2.226 172 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 172 I C 2.548 178.621 176.117 -0.073 0.000 1.100 172 I CA 1.101 62.383 61.300 -0.030 0.000 1.374 172 I CB -0.849 37.171 38.000 0.034 0.000 1.057 172 I HN 0.164 nan 8.210 nan 0.000 0.413 173 K N 1.474 121.862 120.400 -0.019 0.000 2.026 173 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 173 K C 2.074 178.664 176.600 -0.016 0.000 1.048 173 K CA 1.821 58.086 56.287 -0.037 0.000 0.929 173 K CB -0.244 32.225 32.500 -0.052 0.000 0.713 173 K HN 0.219 nan 8.250 nan 0.000 0.439 174 E N -0.743 119.452 120.200 -0.009 0.000 2.077 174 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 174 E C 1.481 178.046 176.600 -0.057 0.000 0.989 174 E CA 1.980 58.394 56.400 0.023 0.000 0.800 174 E CB -0.303 29.428 29.700 0.052 0.000 0.746 174 E HN 0.332 nan 8.360 nan 0.000 0.452 175 T N 0.867 115.290 114.554 -0.219 0.000 2.962 175 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 175 T C 1.397 175.978 174.700 -0.197 0.000 1.088 175 T CA 0.786 62.740 62.100 -0.244 0.000 1.127 175 T CB -0.044 68.606 68.868 -0.363 0.000 0.883 175 T HN 0.060 nan 8.240 nan 0.000 0.493 176 K N 0.948 121.198 120.400 -0.250 0.000 2.283 176 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 176 K C 0.990 177.271 176.600 -0.532 0.000 1.048 176 K CA 1.093 57.148 56.287 -0.386 0.000 0.948 176 K CB -0.265 31.939 32.500 -0.494 0.000 0.742 176 K HN 0.560 nan 8.250 nan 0.000 0.458 177 H N -0.715 118.244 119.070 -0.186 0.000 2.505 177 H HA 0.166 4.722 4.556 -0.000 0.000 0.289 177 H C -0.291 174.977 175.328 -0.101 0.000 1.052 177 H CA -0.412 55.519 56.048 -0.195 0.000 1.156 177 H CB 0.410 29.977 29.762 -0.324 0.000 1.507 177 H HN -0.231 nan 8.280 nan 0.000 0.548 178 V N 1.825 121.718 119.914 -0.035 0.000 2.614 178 V HA 0.059 4.179 4.120 -0.000 0.000 0.291 178 V C 0.130 176.214 176.094 -0.016 0.000 1.049 178 V CA -0.346 61.945 62.300 -0.016 0.000 1.038 178 V CB 1.430 33.227 31.823 -0.042 0.000 0.980 178 V HN 0.078 nan 8.190 nan 0.000 0.481 179 V N 5.330 125.247 119.914 0.005 0.000 2.350 179 V HA 0.289 4.409 4.120 -0.000 0.000 0.285 179 V C 0.186 176.282 176.094 0.003 0.000 1.014 179 V CA -0.631 61.671 62.300 0.004 0.000 0.831 179 V CB 1.285 33.120 31.823 0.021 0.000 1.000 179 V HN 0.964 nan 8.190 nan 0.000 0.433 180 Q N 3.912 123.708 119.800 -0.007 0.000 2.320 180 Q HA -0.085 4.255 4.340 -0.000 0.000 0.311 180 Q C 0.514 176.517 176.000 0.004 0.000 1.083 180 Q CA 0.969 56.768 55.803 -0.007 0.000 1.001 180 Q CB 0.129 28.859 28.738 -0.013 0.000 1.074 180 Q HN 0.835 nan 8.270 nan 0.000 0.379 181 D N 0.476 120.882 120.400 0.010 0.000 2.394 181 D HA -0.255 4.385 4.640 -0.000 0.000 0.169 181 D C -0.155 176.159 176.300 0.023 0.000 1.214 181 D CA 1.399 55.410 54.000 0.020 0.000 1.131 181 D CB -1.524 39.285 40.800 0.015 0.000 1.157 181 D HN 0.805 nan 8.370 nan 0.000 0.455 182 A N 1.075 123.907 122.820 0.021 0.000 2.609 182 A HA 0.122 4.442 4.320 -0.000 0.000 0.232 182 A C 0.670 178.270 177.584 0.026 0.000 1.041 182 A CA 0.859 52.909 52.037 0.022 0.000 0.753 182 A CB 0.175 19.189 19.000 0.024 0.000 0.966 182 A HN 0.222 nan 8.150 nan 0.000 0.510 183 E N 2.207 122.420 120.200 0.021 0.000 2.345 183 E HA 0.342 4.692 4.350 -0.000 0.000 0.259 183 E C -2.320 174.289 176.600 0.015 0.000 1.117 183 E CA -1.679 54.732 56.400 0.018 0.000 0.913 183 E CB 0.030 29.737 29.700 0.011 0.000 1.057 183 E HN 0.491 nan 8.360 nan 0.000 0.432 184 P HA 0.004 nan 4.420 nan 0.000 0.269 184 P C -1.100 176.195 177.300 -0.008 0.000 1.215 184 P CA -0.005 63.095 63.100 0.000 0.000 0.780 184 P CB 0.508 32.201 31.700 -0.012 0.000 0.898 185 V N 1.996 121.901 119.914 -0.014 0.000 2.380 185 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 185 V C 0.348 176.407 176.094 -0.058 0.000 1.015 185 V CA -0.659 61.627 62.300 -0.023 0.000 0.834 185 V CB 0.939 32.760 31.823 -0.004 0.000 1.009 185 V HN 0.699 nan 8.190 nan 0.000 0.428 186 T N 4.088 118.589 114.554 -0.090 0.000 2.939 186 T HA 0.304 4.654 4.350 -0.000 0.000 0.312 186 T C -0.359 174.194 174.700 -0.246 0.000 1.064 186 T CA 0.064 62.062 62.100 -0.170 0.000 1.136 186 T CB 0.293 69.034 68.868 -0.211 0.000 1.035 186 T HN 0.392 nan 8.240 nan 0.000 0.538 187 L N 2.801 123.869 121.223 -0.258 0.000 2.376 187 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 187 L C -0.001 176.712 176.870 -0.262 0.000 0.987 187 L CA -1.156 53.557 54.840 -0.211 0.000 0.828 187 L CB 1.521 43.536 42.059 -0.074 0.000 1.249 187 L HN 0.798 nan 8.230 nan 0.000 0.409 188 H N 2.818 121.895 119.070 0.012 0.000 2.547 188 H HA 0.398 4.954 4.556 -0.000 0.000 0.362 188 H C -0.275 175.061 175.328 0.014 0.000 1.181 188 H CA -0.452 55.602 56.048 0.010 0.000 1.376 188 H CB 1.339 31.105 29.762 0.006 0.000 1.488 188 H HN 0.283 nan 8.280 nan 0.000 0.583 189 I N 2.372 123.020 120.570 0.130 0.000 2.321 189 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 189 I C -0.423 175.728 176.117 0.057 0.000 0.998 189 I CA -0.525 60.819 61.300 0.074 0.000 1.227 189 I CB 0.942 38.969 38.000 0.045 0.000 1.368 189 I HN 0.566 nan 8.210 nan 0.000 0.466 190 D N 6.921 127.351 120.400 0.050 0.000 2.481 190 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 190 D C -0.138 176.178 176.300 0.027 0.000 1.109 190 D CA -0.247 53.770 54.000 0.029 0.000 0.845 190 D CB 2.178 43.000 40.800 0.037 0.000 1.160 190 D HN 0.297 nan 8.370 nan 0.000 0.534 191 L N 2.748 123.965 121.223 -0.010 0.000 2.375 191 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 191 L C -0.048 176.880 176.870 0.097 0.000 1.162 191 L CA -0.650 54.190 54.840 0.001 0.000 0.991 191 L CB 0.390 42.345 42.059 -0.173 0.000 1.315 191 L HN 0.039 nan 8.230 nan 0.000 0.431 192 V N 3.721 123.723 119.914 0.146 0.000 2.529 192 V HA 0.059 4.179 4.120 -0.000 0.000 0.292 192 V C 0.993 177.254 176.094 0.279 0.000 1.028 192 V CA -0.460 61.939 62.300 0.166 0.000 1.074 192 V CB 0.266 32.143 31.823 0.090 0.000 0.958 192 V HN 0.678 nan 8.190 nan 0.000 0.481 193 R N 4.093 124.770 120.500 0.293 0.000 2.504 193 R HA 0.048 4.388 4.340 -0.000 0.000 0.291 193 R C 0.508 176.778 176.300 -0.050 0.000 0.974 193 R CA -0.266 55.929 56.100 0.158 0.000 1.077 193 R CB 0.285 30.651 30.300 0.111 0.000 0.926 193 R HN 0.662 nan 8.270 nan 0.000 0.407 194 E N 0.000 120.057 120.200 -0.239 0.000 2.725 194 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 194 E CA 0.000 56.296 56.400 -0.174 0.000 0.976 194 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 194 E HN 0.000 nan 8.360 nan 0.000 0.440