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 2zkr_1_a DATA FIRST_RESID 2 DATA SEQUENCE GRVIRGQRKG AGSVFRAHVK HRKGAARLRA VDFAERHGYI KGIVKDIIHD DATA SEQUENCE PGRGAPLAKV VFRDPYRFKK RTELFIAAEG IHTGQFVYCG KKAQLNIGNV DATA SEQUENCE LPVGTMPEGT IVCCLEEKPG DRGKLARASG NYATVISHNP ETKKTRVKLP DATA SEQUENCE SGSKKVISSA NRAVVGVVAG GGRIDKPILK AGRAYHKYKA KRNCWPRVRG DATA SEQUENCE VAMNPVXHPF GGGNHQHIGK PSTIRRDAPA GRKVGLIAAR RTGRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 3 R N -0.678 119.816 120.500 -0.011 0.000 2.532 3 R HA 0.615 4.955 4.340 -0.000 0.000 0.272 3 R C 0.102 176.392 176.300 -0.016 0.000 1.032 3 R CA -0.544 55.551 56.100 -0.008 0.000 1.089 3 R CB 2.050 32.350 30.300 0.000 0.000 1.098 3 R HN 0.382 nan 8.270 nan 0.000 0.526 4 V N 3.918 123.824 119.914 -0.014 0.000 2.843 4 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 4 V C 0.349 176.431 176.094 -0.020 0.000 1.065 4 V CA 0.006 62.293 62.300 -0.022 0.000 1.116 4 V CB 0.366 32.177 31.823 -0.020 0.000 0.968 4 V HN 0.627 nan 8.190 nan 0.000 0.487 5 I N 3.779 124.329 120.570 -0.034 0.000 2.918 5 I HA 0.526 4.696 4.170 -0.000 0.000 0.316 5 I C 1.397 177.508 176.117 -0.010 0.000 1.001 5 I CA -0.741 60.543 61.300 -0.026 0.000 1.142 5 I CB 0.680 38.642 38.000 -0.063 0.000 1.356 5 I HN 0.698 nan 8.210 nan 0.000 0.524 6 R N 2.006 122.520 120.500 0.023 0.000 2.105 6 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 6 R C 1.911 178.206 176.300 -0.007 0.000 1.135 6 R CA 2.068 58.201 56.100 0.056 0.000 0.967 6 R CB -0.822 29.537 30.300 0.100 0.000 0.861 6 R HN 1.036 nan 8.270 nan 0.000 0.442 7 G N 0.221 109.004 108.800 -0.028 0.000 2.442 7 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 7 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 7 G C 1.209 176.025 174.900 -0.140 0.000 1.141 7 G CA 0.718 45.776 45.100 -0.071 0.000 0.763 7 G HN 0.389 nan 8.290 nan 0.000 0.554 8 Q N -0.199 119.534 119.800 -0.111 0.000 2.230 8 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 8 Q C 2.722 178.608 176.000 -0.188 0.000 0.963 8 Q CA 0.611 56.338 55.803 -0.126 0.000 0.866 8 Q CB -0.009 28.682 28.738 -0.079 0.000 0.931 8 Q HN 0.202 nan 8.270 nan 0.000 0.452 9 R N 0.840 121.227 120.500 -0.187 0.000 2.120 9 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 9 R C 1.720 177.629 176.300 -0.652 0.000 1.123 9 R CA 1.166 57.154 56.100 -0.187 0.000 0.975 9 R CB -0.384 29.951 30.300 0.058 0.000 0.866 9 R HN 0.324 nan 8.270 nan 0.000 0.446 10 K N -0.103 119.583 120.400 -1.191 0.000 2.211 10 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 10 K C 2.086 178.179 176.600 -0.845 0.000 1.047 10 K CA 1.268 56.346 56.287 -2.016 0.000 0.935 10 K CB -0.345 31.589 32.500 -0.942 0.000 0.728 10 K HN 0.308 nan 8.250 nan 0.000 0.452 11 G N 1.395 109.932 108.800 -0.438 0.000 2.462 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 11 G C 1.592 176.412 174.900 -0.133 0.000 1.121 11 G CA 0.911 45.886 45.100 -0.209 0.000 0.758 11 G HN 0.352 nan 8.290 nan 0.000 0.559 12 A N 0.290 123.032 122.820 -0.130 0.000 1.908 12 A HA 0.343 4.663 4.320 -0.000 0.000 0.218 12 A C 2.020 179.646 177.584 0.071 0.000 1.181 12 A CA 1.851 53.894 52.037 0.010 0.000 0.627 12 A CB -0.855 18.206 19.000 0.102 0.000 0.818 12 A HN 1.844 nan 8.150 nan 0.000 0.445 13 G N -1.762 107.123 108.800 0.142 0.000 2.643 13 G HA2 0.034 3.994 3.960 -0.000 0.000 0.280 13 G HA3 0.034 3.994 3.960 -0.000 0.000 0.280 13 G C 0.184 175.194 174.900 0.183 0.000 1.120 13 G CA 0.542 45.741 45.100 0.166 0.000 1.165 13 G HN 0.893 nan 8.290 nan 0.000 0.540 14 S N -1.123 114.732 115.700 0.258 0.000 5.026 14 S HA 0.250 4.720 4.470 -0.000 0.000 0.144 14 S C 1.838 176.478 174.600 0.067 0.000 1.017 14 S CA 0.678 58.959 58.200 0.135 0.000 1.275 14 S CB -0.222 63.041 63.200 0.105 0.000 2.035 14 S HN 1.160 nan 8.310 nan 0.000 0.769 15 V N 2.479 122.356 119.914 -0.062 0.000 2.568 15 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 15 V C 1.595 177.514 176.094 -0.291 0.000 1.072 15 V CA 2.001 64.163 62.300 -0.230 0.000 1.084 15 V CB -0.756 30.809 31.823 -0.430 0.000 0.676 15 V HN 0.532 nan 8.190 nan 0.000 0.469 16 F N 0.472 120.458 119.950 0.061 0.000 2.325 16 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 16 F C 1.687 177.527 175.800 0.067 0.000 1.090 16 F CA 0.457 58.496 58.000 0.064 0.000 1.392 16 F CB -0.458 38.571 39.000 0.048 0.000 1.053 16 F HN 0.058 nan 8.300 nan 0.000 0.521 17 R N 0.565 121.183 120.500 0.197 0.000 2.734 17 R HA 0.385 4.725 4.340 -0.000 0.000 0.266 17 R C 0.288 176.660 176.300 0.120 0.000 1.044 17 R CA -0.040 56.143 56.100 0.137 0.000 1.128 17 R CB 0.238 30.596 30.300 0.097 0.000 1.010 17 R HN 0.110 nan 8.270 nan 0.000 0.461 18 A N 1.612 124.494 122.820 0.103 0.000 2.287 18 A HA 0.098 4.418 4.320 -0.000 0.000 0.273 18 A C 0.638 178.287 177.584 0.108 0.000 1.091 18 A CA -0.544 51.570 52.037 0.128 0.000 0.817 18 A CB 0.246 19.297 19.000 0.085 0.000 1.069 18 A HN 1.030 nan 8.150 nan 0.000 0.492 19 H N 1.378 120.496 119.070 0.080 0.000 2.572 19 H HA 0.011 4.567 4.556 -0.000 0.000 0.278 19 H C 1.312 176.696 175.328 0.093 0.000 1.050 19 H CA 1.017 57.155 56.048 0.150 0.000 1.168 19 H CB -1.625 28.259 29.762 0.204 0.000 1.316 19 H HN 0.447 nan 8.280 nan 0.000 0.610 20 V N -0.597 119.104 119.914 -0.354 0.000 2.370 20 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 20 V C 2.466 178.392 176.094 -0.280 0.000 1.068 20 V CA 2.288 64.364 62.300 -0.374 0.000 1.061 20 V CB -0.839 30.869 31.823 -0.192 0.000 0.656 20 V HN 0.231 nan 8.190 nan 0.000 0.455 21 K N 0.112 120.357 120.400 -0.257 0.000 2.152 21 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 21 K C 2.082 178.511 176.600 -0.285 0.000 1.048 21 K CA 1.996 58.115 56.287 -0.279 0.000 0.933 21 K CB -0.578 31.702 32.500 -0.368 0.000 0.721 21 K HN 0.756 nan 8.250 nan 0.000 0.447 22 H N 0.087 119.147 119.070 -0.016 0.000 2.502 22 H HA 0.076 4.632 4.556 -0.000 0.000 0.283 22 H C 0.182 175.547 175.328 0.063 0.000 1.015 22 H CA 0.407 56.510 56.048 0.093 0.000 1.298 22 H CB -0.040 29.908 29.762 0.310 0.000 1.411 22 H HN 0.084 nan 8.280 nan 0.000 0.556 23 R N 1.765 122.229 120.500 -0.059 0.000 2.638 23 R HA -0.058 4.282 4.340 -0.000 0.000 0.268 23 R C 1.582 177.904 176.300 0.037 0.000 1.006 23 R CA 0.177 56.255 56.100 -0.035 0.000 1.088 23 R CB 1.118 31.329 30.300 -0.150 0.000 0.950 23 R HN 0.254 nan 8.270 nan 0.000 0.419 24 K N 0.970 121.407 120.400 0.062 0.000 1.973 24 K HA -0.029 4.291 4.320 -0.000 0.000 0.210 24 K C 0.686 177.299 176.600 0.022 0.000 1.045 24 K CA 1.510 57.833 56.287 0.060 0.000 0.937 24 K CB 0.133 32.663 32.500 0.051 0.000 0.721 24 K HN 0.748 nan 8.250 nan 0.000 0.438 25 G N -1.435 107.350 108.800 -0.026 0.000 2.576 25 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 25 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 25 G C -1.953 172.888 174.900 -0.098 0.000 1.442 25 G CA -0.410 44.645 45.100 -0.075 0.000 0.792 25 G HN 0.303 nan 8.290 nan 0.000 0.491 26 A N 0.007 122.749 122.820 -0.131 0.000 2.269 26 A HA 0.672 4.992 4.320 -0.000 0.000 0.302 26 A C 1.300 178.780 177.584 -0.174 0.000 1.266 26 A CA 0.520 52.480 52.037 -0.128 0.000 0.894 26 A CB 0.858 19.786 19.000 -0.120 0.000 1.147 26 A HN 2.048 nan 8.150 nan 0.000 0.537 27 A N 3.124 125.858 122.820 -0.143 0.000 2.248 27 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 27 A C 1.360 178.858 177.584 -0.143 0.000 1.174 27 A CA 0.539 52.487 52.037 -0.149 0.000 0.750 27 A CB -0.568 18.392 19.000 -0.068 0.000 0.780 27 A HN 0.920 nan 8.150 nan 0.000 0.478 28 R N -0.717 119.702 120.500 -0.135 0.000 2.697 28 R HA 0.249 4.589 4.340 -0.000 0.000 0.265 28 R C -0.091 176.168 176.300 -0.069 0.000 1.009 28 R CA -0.593 55.456 56.100 -0.085 0.000 1.099 28 R CB 0.175 30.426 30.300 -0.082 0.000 0.965 28 R HN 0.133 nan 8.270 nan 0.000 0.428 29 L N 1.677 122.921 121.223 0.036 0.000 2.467 29 L HA 0.162 4.502 4.340 -0.000 0.000 0.270 29 L C 0.587 177.511 176.870 0.090 0.000 1.205 29 L CA 0.114 55.044 54.840 0.151 0.000 0.828 29 L CB 0.561 42.699 42.059 0.131 0.000 1.101 29 L HN 0.684 nan 8.230 nan 0.000 0.479 30 R N 2.237 122.842 120.500 0.175 0.000 2.738 30 R HA 0.511 4.851 4.340 -0.000 0.000 0.268 30 R C -0.848 175.416 176.300 -0.059 0.000 1.062 30 R CA 0.146 56.237 56.100 -0.015 0.000 1.158 30 R CB 0.541 30.738 30.300 -0.170 0.000 1.046 30 R HN 0.840 nan 8.270 nan 0.000 0.493 31 A N 3.668 126.417 122.820 -0.119 0.000 2.253 31 A HA 0.358 4.678 4.320 -0.000 0.000 0.316 31 A C -0.835 176.701 177.584 -0.081 0.000 1.327 31 A CA -0.642 51.349 52.037 -0.077 0.000 0.917 31 A CB 0.944 19.900 19.000 -0.074 0.000 1.162 31 A HN 0.455 nan 8.150 nan 0.000 0.535 32 V N 3.948 123.839 119.914 -0.038 0.000 2.348 32 V HA 0.148 4.268 4.120 -0.000 0.000 0.270 32 V C 0.276 176.373 176.094 0.005 0.000 1.037 32 V CA -0.542 61.749 62.300 -0.015 0.000 0.872 32 V CB 0.955 32.783 31.823 0.009 0.000 1.002 32 V HN 0.955 nan 8.190 nan 0.000 0.464 33 D N 2.249 122.659 120.400 0.016 0.000 2.384 33 D HA 0.047 4.687 4.640 -0.000 0.000 0.244 33 D C 0.851 177.203 176.300 0.087 0.000 1.251 33 D CA -0.263 53.772 54.000 0.058 0.000 0.961 33 D CB 0.610 41.451 40.800 0.068 0.000 1.116 33 D HN 0.343 nan 8.370 nan 0.000 0.484 34 F N 1.243 121.198 119.950 0.009 0.000 2.171 34 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 34 F C 1.971 177.785 175.800 0.024 0.000 1.090 34 F CA 1.911 59.921 58.000 0.017 0.000 1.293 34 F CB -0.349 38.658 39.000 0.011 0.000 1.013 34 F HN 0.361 nan 8.300 nan 0.000 0.486 35 A N 0.085 123.089 122.820 0.306 0.000 1.902 35 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 35 A C 2.176 179.804 177.584 0.072 0.000 1.181 35 A CA 1.744 53.895 52.037 0.190 0.000 0.623 35 A CB -0.663 18.406 19.000 0.115 0.000 0.818 35 A HN 0.412 nan 8.150 nan 0.000 0.443 36 E N -0.258 119.967 120.200 0.042 0.000 2.007 36 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 36 E C 0.712 177.321 176.600 0.014 0.000 0.999 36 E CA 0.479 56.889 56.400 0.017 0.000 0.811 36 E CB -0.409 29.306 29.700 0.026 0.000 0.762 36 E HN 0.552 nan 8.360 nan 0.000 0.450 37 R N -1.462 119.021 120.500 -0.028 0.000 3.360 37 R HA -0.291 4.049 4.340 -0.000 0.000 0.648 37 R C 0.128 176.501 176.300 0.122 0.000 0.241 37 R CA 1.249 57.317 56.100 -0.053 0.000 1.988 37 R CB -0.841 29.364 30.300 -0.159 0.000 0.834 37 R HN 0.510 nan 8.270 nan 0.000 0.634 38 H N -1.899 117.141 119.070 -0.049 0.000 3.631 38 H HA -0.172 4.384 4.556 -0.000 0.000 0.202 38 H C 0.952 176.320 175.328 0.067 0.000 1.029 38 H CA 2.608 58.664 56.048 0.012 0.000 1.208 38 H CB -1.364 28.427 29.762 0.049 0.000 1.124 38 H HN 1.084 nan 8.280 nan 0.000 0.329 39 G N -0.337 108.548 108.800 0.142 0.000 2.249 39 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.273 39 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.273 39 G C 0.666 175.691 174.900 0.209 0.000 1.036 39 G CA 0.726 45.913 45.100 0.144 0.000 0.824 39 G HN 0.684 nan 8.290 nan 0.000 0.504 40 Y N -0.013 120.361 120.300 0.122 0.000 2.403 40 Y HA 0.124 4.674 4.550 -0.000 0.000 0.291 40 Y C 1.416 177.389 175.900 0.123 0.000 1.143 40 Y CA 0.809 58.978 58.100 0.116 0.000 1.257 40 Y CB 0.251 38.758 38.460 0.080 0.000 0.984 40 Y HN 0.304 nan 8.280 nan 0.000 0.550 41 I N 3.215 123.863 120.570 0.131 0.000 2.342 41 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 41 I C -0.200 175.959 176.117 0.070 0.000 1.010 41 I CA -0.340 61.026 61.300 0.109 0.000 1.308 41 I CB 0.808 38.901 38.000 0.155 0.000 1.400 41 I HN 0.176 nan 8.210 nan 0.000 0.488 42 K N 4.652 125.033 120.400 -0.032 0.000 2.480 42 K HA 0.926 5.246 4.320 -0.000 0.000 0.258 42 K C -0.713 175.747 176.600 -0.233 0.000 0.990 42 K CA -0.862 55.247 56.287 -0.297 0.000 0.857 42 K CB 2.674 34.701 32.500 -0.787 0.000 1.384 42 K HN 0.619 nan 8.250 nan 0.000 0.446 43 G N 0.750 109.256 108.800 -0.490 0.000 2.682 43 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 43 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 43 G C -1.907 172.709 174.900 -0.474 0.000 1.425 43 G CA -1.029 43.712 45.100 -0.597 0.000 0.807 43 G HN 0.672 nan 8.290 nan 0.000 0.482 44 I N 0.484 120.792 120.570 -0.435 0.000 2.474 44 I HA 0.503 4.673 4.170 -0.000 0.000 0.294 44 I C -0.326 175.564 176.117 -0.377 0.000 1.005 44 I CA -1.059 59.949 61.300 -0.486 0.000 1.113 44 I CB 2.038 39.734 38.000 -0.508 0.000 1.289 44 I HN 0.234 nan 8.210 nan 0.000 0.436 45 V N 8.143 127.850 119.914 -0.344 0.000 2.403 45 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 45 V C 1.063 177.039 176.094 -0.196 0.000 1.034 45 V CA 0.060 62.221 62.300 -0.232 0.000 1.036 45 V CB 0.540 32.250 31.823 -0.188 0.000 1.032 45 V HN 0.756 nan 8.190 nan 0.000 0.478 46 K N 3.524 123.838 120.400 -0.144 0.000 2.116 46 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 46 K C 0.483 177.026 176.600 -0.095 0.000 1.052 46 K CA 1.337 57.561 56.287 -0.105 0.000 0.952 46 K CB 0.106 32.571 32.500 -0.058 0.000 0.729 46 K HN 0.891 nan 8.250 nan 0.000 0.446 47 D N -2.506 117.842 120.400 -0.086 0.000 2.755 47 D HA 0.316 4.956 4.640 -0.000 0.000 0.277 47 D C -1.602 174.652 176.300 -0.076 0.000 1.261 47 D CA -0.578 53.368 54.000 -0.091 0.000 0.759 47 D CB 0.939 41.707 40.800 -0.052 0.000 1.279 47 D HN -0.060 nan 8.370 nan 0.000 0.420 48 I N 2.064 122.584 120.570 -0.083 0.000 2.433 48 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 48 I C -0.496 175.615 176.117 -0.011 0.000 1.001 48 I CA -0.781 60.488 61.300 -0.051 0.000 1.119 48 I CB 1.721 39.675 38.000 -0.077 0.000 1.289 48 I HN 0.367 nan 8.210 nan 0.000 0.438 49 I N 4.181 124.761 120.570 0.016 0.000 3.042 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.310 49 I C -0.966 175.191 176.117 0.066 0.000 1.117 49 I CA -0.691 60.635 61.300 0.045 0.000 1.003 49 I CB 2.414 40.441 38.000 0.045 0.000 1.228 49 I HN 0.585 nan 8.210 nan 0.000 0.443 50 H N 3.308 122.379 119.070 0.000 0.000 2.487 50 H HA 0.325 4.881 4.556 -0.000 0.000 0.333 50 H C -1.212 174.121 175.328 0.008 0.000 1.114 50 H CA -0.105 55.942 56.048 -0.002 0.000 1.310 50 H CB 0.954 30.707 29.762 -0.014 0.000 1.462 50 H HN 0.380 nan 8.280 nan 0.000 0.516 51 D N 5.113 125.146 120.400 -0.612 0.000 2.392 51 D HA 0.190 4.830 4.640 -0.000 0.000 0.228 51 D C -1.895 174.168 176.300 -0.395 0.000 1.074 51 D CA -2.479 51.317 54.000 -0.340 0.000 0.838 51 D CB 1.805 42.468 40.800 -0.228 0.000 1.067 51 D HN 0.384 nan 8.370 nan 0.000 0.511 52 P HA -0.012 nan 4.420 nan 0.000 0.217 52 P C 1.266 178.574 177.300 0.014 0.000 1.150 52 P CA 0.870 63.987 63.100 0.028 0.000 0.832 52 P CB 0.345 32.120 31.700 0.125 0.000 0.787 53 G N -0.044 108.818 108.800 0.103 0.000 2.394 53 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 53 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 53 G C 1.609 176.513 174.900 0.006 0.000 1.165 53 G CA 0.378 45.560 45.100 0.138 0.000 0.784 53 G HN 0.243 nan 8.290 nan 0.000 0.535 54 R N -0.350 120.111 120.500 -0.064 0.000 2.173 54 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 54 R C 1.773 178.013 176.300 -0.101 0.000 1.035 54 R CA 0.515 56.566 56.100 -0.082 0.000 1.004 54 R CB 0.112 30.361 30.300 -0.083 0.000 0.917 54 R HN 0.380 nan 8.270 nan 0.000 0.462 55 G N 0.839 109.543 108.800 -0.160 0.000 2.160 55 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 55 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 55 G C -0.078 174.792 174.900 -0.051 0.000 1.008 55 G CA 0.307 45.377 45.100 -0.049 0.000 0.724 55 G HN 0.596 nan 8.290 nan 0.000 0.514 56 A N -0.578 122.127 122.820 -0.191 0.000 2.527 56 A HA 0.993 5.313 4.320 -0.000 0.000 0.293 56 A C -2.783 174.712 177.584 -0.149 0.000 1.117 56 A CA -1.406 50.574 52.037 -0.094 0.000 0.723 56 A CB 2.235 21.205 19.000 -0.052 0.000 1.313 56 A HN 0.132 nan 8.150 nan 0.000 0.411 57 P HA 0.618 nan 4.420 nan 0.000 0.281 57 P C -1.205 176.081 177.300 -0.023 0.000 1.249 57 P CA -0.136 62.953 63.100 -0.019 0.000 0.810 57 P CB 0.968 32.688 31.700 0.033 0.000 1.008 58 L N 0.992 122.207 121.223 -0.013 0.000 2.309 58 L HA 0.765 5.105 4.340 -0.000 0.000 0.261 58 L C -0.060 176.826 176.870 0.027 0.000 1.021 58 L CA -0.848 53.998 54.840 0.010 0.000 0.823 58 L CB 1.679 43.739 42.059 0.001 0.000 1.366 58 L HN 0.400 nan 8.230 nan 0.000 0.423 59 A N 0.942 123.798 122.820 0.060 0.000 2.342 59 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 59 A C -0.923 176.719 177.584 0.097 0.000 1.125 59 A CA -0.676 51.390 52.037 0.048 0.000 0.785 59 A CB 0.854 19.868 19.000 0.024 0.000 1.221 59 A HN 0.536 nan 8.150 nan 0.000 0.463 60 K N 0.907 121.341 120.400 0.056 0.000 2.258 60 K HA 0.555 4.875 4.320 -0.000 0.000 0.284 60 K C -0.721 175.912 176.600 0.056 0.000 1.051 60 K CA 0.015 56.354 56.287 0.088 0.000 0.923 60 K CB 1.441 33.977 32.500 0.060 0.000 1.046 60 K HN 0.368 nan 8.250 nan 0.000 0.474 61 V N 3.247 123.236 119.914 0.125 0.000 2.680 61 V HA 0.423 4.543 4.120 -0.000 0.000 0.309 61 V C -0.678 175.370 176.094 -0.077 0.000 1.052 61 V CA -1.057 61.188 62.300 -0.092 0.000 0.908 61 V CB 2.126 33.739 31.823 -0.349 0.000 1.001 61 V HN 0.398 nan 8.190 nan 0.000 0.431 62 V N 4.674 124.467 119.914 -0.201 0.000 2.347 62 V HA 0.471 4.591 4.120 -0.000 0.000 0.280 62 V C -0.417 175.555 176.094 -0.203 0.000 1.021 62 V CA -0.411 61.845 62.300 -0.074 0.000 0.847 62 V CB 1.071 32.869 31.823 -0.041 0.000 0.990 62 V HN 0.624 nan 8.190 nan 0.000 0.444 63 F N 3.065 123.065 119.950 0.083 0.000 2.370 63 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 63 F C 1.599 177.439 175.800 0.067 0.000 1.116 63 F CA -0.298 57.742 58.000 0.066 0.000 1.123 63 F CB 0.778 39.863 39.000 0.142 0.000 1.238 63 F HN 0.407 nan 8.300 nan 0.000 0.536 64 R N 0.795 121.432 120.500 0.228 0.000 2.083 64 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 64 R C 0.148 176.553 176.300 0.176 0.000 1.137 64 R CA 1.760 57.939 56.100 0.131 0.000 0.951 64 R CB -0.424 29.907 30.300 0.050 0.000 0.851 64 R HN 0.748 nan 8.270 nan 0.000 0.434 65 D N 2.457 123.013 120.400 0.260 0.000 2.517 65 D HA 0.076 4.715 4.640 -0.000 0.000 0.220 65 D C -2.266 174.160 176.300 0.210 0.000 1.158 65 D CA -2.005 52.136 54.000 0.236 0.000 0.992 65 D CB 0.481 41.457 40.800 0.294 0.000 1.058 65 D HN 0.153 nan 8.370 nan 0.000 0.516 66 P HA -0.158 nan 4.420 nan 0.000 0.241 66 P C -1.189 176.012 177.300 -0.165 0.000 1.093 66 P CA 0.680 63.794 63.100 0.024 0.000 0.843 66 P CB -0.495 31.191 31.700 -0.024 0.000 0.760 67 Y N 2.865 123.288 120.300 0.204 0.000 2.406 67 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 67 Y C 1.296 177.351 175.900 0.258 0.000 0.975 67 Y CA -0.582 57.639 58.100 0.201 0.000 1.056 67 Y CB 2.439 41.001 38.460 0.170 0.000 1.210 67 Y HN 0.246 nan 8.280 nan 0.000 0.448 68 R N 0.908 121.596 120.500 0.314 0.000 2.841 68 R HA 0.298 4.638 4.340 -0.000 0.000 0.094 68 R C -1.084 175.358 176.300 0.237 0.000 0.721 68 R CA -0.813 55.443 56.100 0.259 0.000 0.544 68 R CB 0.334 30.748 30.300 0.191 0.000 0.458 68 R HN 0.416 nan 8.270 nan 0.000 0.334 69 F N 3.457 123.469 119.950 0.103 0.000 2.462 69 F HA 0.321 4.848 4.527 -0.000 0.000 0.354 69 F C 0.195 176.046 175.800 0.085 0.000 1.192 69 F CA 0.683 58.731 58.000 0.080 0.000 1.173 69 F CB -0.104 38.923 39.000 0.046 0.000 1.402 69 F HN 0.158 nan 8.300 nan 0.000 0.595 70 K N 2.392 122.868 120.400 0.128 0.000 1.944 70 K HA 0.314 4.634 4.320 -0.000 0.000 0.252 70 K C 0.973 177.656 176.600 0.137 0.000 0.834 70 K CA -0.709 55.696 56.287 0.197 0.000 0.691 70 K CB 0.978 33.589 32.500 0.185 0.000 1.738 70 K HN 0.007 nan 8.250 nan 0.000 0.540 71 K N 0.647 121.195 120.400 0.248 0.000 2.032 71 K HA -0.046 4.274 4.320 -0.000 0.000 0.209 71 K C 0.448 177.070 176.600 0.037 0.000 1.048 71 K CA 1.522 57.900 56.287 0.152 0.000 0.927 71 K CB -0.267 32.363 32.500 0.216 0.000 0.712 71 K HN 0.199 nan 8.250 nan 0.000 0.441 72 R N 0.932 121.470 120.500 0.063 0.000 2.428 72 R HA 0.160 4.500 4.340 -0.000 0.000 0.294 72 R C -0.066 176.203 176.300 -0.052 0.000 1.000 72 R CA -0.252 55.736 56.100 -0.187 0.000 0.960 72 R CB 1.029 30.941 30.300 -0.647 0.000 1.076 72 R HN 0.162 nan 8.270 nan 0.000 0.475 73 T N -1.389 113.062 114.554 -0.171 0.000 2.882 73 T HA 0.182 4.532 4.350 -0.000 0.000 0.287 73 T C 0.700 175.372 174.700 -0.048 0.000 1.014 73 T CA -0.602 61.379 62.100 -0.199 0.000 1.049 73 T CB 1.101 69.783 68.868 -0.310 0.000 1.001 73 T HN 0.650 nan 8.240 nan 0.000 0.525 74 E N 1.203 121.429 120.200 0.044 0.000 2.364 74 E HA 0.238 4.588 4.350 -0.000 0.000 0.196 74 E C 0.428 177.131 176.600 0.172 0.000 0.990 74 E CA -0.056 56.506 56.400 0.271 0.000 0.886 74 E CB -0.336 29.515 29.700 0.251 0.000 0.866 74 E HN 0.625 nan 8.360 nan 0.000 0.493 75 L N 1.337 122.513 121.223 -0.079 0.000 2.456 75 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 75 L C -0.468 176.214 176.870 -0.314 0.000 1.189 75 L CA -0.007 54.791 54.840 -0.071 0.000 0.846 75 L CB 0.184 42.193 42.059 -0.083 0.000 1.111 75 L HN 0.026 nan 8.230 nan 0.000 0.475 76 F N 2.086 122.053 119.950 0.028 0.000 2.603 76 F HA 0.412 4.939 4.527 -0.000 0.000 0.317 76 F C 0.185 175.993 175.800 0.013 0.000 1.066 76 F CA -0.691 57.329 58.000 0.034 0.000 0.941 76 F CB 1.922 40.954 39.000 0.054 0.000 1.291 76 F HN 0.232 nan 8.300 nan 0.000 0.472 77 I N 2.950 123.642 120.570 0.202 0.000 2.329 77 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 77 I C -0.251 175.943 176.117 0.127 0.000 1.109 77 I CA -0.060 61.307 61.300 0.112 0.000 1.297 77 I CB -0.376 37.671 38.000 0.079 0.000 1.433 77 I HN 0.609 nan 8.210 nan 0.000 0.509 78 A N 6.337 129.212 122.820 0.092 0.000 2.327 78 A HA 0.738 5.058 4.320 -0.000 0.000 0.283 78 A C 0.330 177.949 177.584 0.058 0.000 1.127 78 A CA -0.130 51.951 52.037 0.074 0.000 0.810 78 A CB 0.801 19.832 19.000 0.052 0.000 1.066 78 A HN 0.888 nan 8.150 nan 0.000 0.492 79 A N 1.046 123.899 122.820 0.055 0.000 2.250 79 A HA 0.511 4.831 4.320 -0.000 0.000 0.283 79 A C 1.135 178.747 177.584 0.046 0.000 1.206 79 A CA -0.184 51.885 52.037 0.053 0.000 0.840 79 A CB -0.012 19.018 19.000 0.050 0.000 1.220 79 A HN 0.859 nan 8.150 nan 0.000 0.505 80 E N 0.116 120.342 120.200 0.044 0.000 2.000 80 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 80 E C 2.032 178.656 176.600 0.041 0.000 1.011 80 E CA 1.730 58.154 56.400 0.041 0.000 0.836 80 E CB -1.000 28.720 29.700 0.033 0.000 0.778 80 E HN 0.818 nan 8.360 nan 0.000 0.462 81 G N 1.470 110.292 108.800 0.037 0.000 2.479 81 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 81 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 81 G C 0.909 175.845 174.900 0.060 0.000 1.115 81 G CA -0.044 45.081 45.100 0.041 0.000 0.757 81 G HN 0.159 nan 8.290 nan 0.000 0.560 82 I N 0.915 121.516 120.570 0.052 0.000 2.845 82 I HA 0.098 4.268 4.170 -0.000 0.000 0.296 82 I C 0.341 176.508 176.117 0.083 0.000 1.216 82 I CA 0.004 61.335 61.300 0.050 0.000 1.438 82 I CB 0.305 38.316 38.000 0.018 0.000 1.342 82 I HN 0.190 nan 8.210 nan 0.000 0.577 83 H N 4.380 123.433 119.070 -0.028 0.000 2.941 83 H HA 0.385 4.941 4.556 -0.000 0.000 0.344 83 H C -0.767 174.524 175.328 -0.062 0.000 1.235 83 H CA -0.343 55.685 56.048 -0.033 0.000 1.149 83 H CB 1.726 31.473 29.762 -0.025 0.000 1.885 83 H HN 0.618 nan 8.280 nan 0.000 0.558 84 T N -1.107 113.210 114.554 -0.396 0.000 2.930 84 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 84 T C 1.173 175.856 174.700 -0.029 0.000 1.045 84 T CA 0.687 62.669 62.100 -0.196 0.000 1.134 84 T CB 0.797 69.526 68.868 -0.232 0.000 0.961 84 T HN 0.889 nan 8.240 nan 0.000 0.545 85 G N 1.798 110.503 108.800 -0.159 0.000 2.284 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.230 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.230 85 G C 0.085 174.755 174.900 -0.384 0.000 1.021 85 G CA 0.068 45.032 45.100 -0.226 0.000 0.619 85 G HN 0.950 nan 8.290 nan 0.000 0.510 86 Q N -0.245 119.421 119.800 -0.223 0.000 2.421 86 Q HA 0.537 4.877 4.340 -0.000 0.000 0.255 86 Q C -0.553 175.235 176.000 -0.353 0.000 1.013 86 Q CA 0.106 55.812 55.803 -0.161 0.000 0.895 86 Q CB 0.498 29.224 28.738 -0.019 0.000 1.271 86 Q HN 0.320 nan 8.270 nan 0.000 0.460 87 F N 0.585 120.505 119.950 -0.051 0.000 2.420 87 F HA 0.445 4.972 4.527 -0.000 0.000 0.342 87 F C 0.075 175.796 175.800 -0.131 0.000 1.113 87 F CA -0.757 57.163 58.000 -0.134 0.000 1.059 87 F CB 1.263 40.210 39.000 -0.089 0.000 1.128 87 F HN 0.209 nan 8.300 nan 0.000 0.475 88 V N 4.590 124.406 119.914 -0.165 0.000 2.815 88 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 88 V C -1.604 174.289 176.094 -0.335 0.000 1.064 88 V CA -0.728 61.487 62.300 -0.142 0.000 0.952 88 V CB 1.875 33.553 31.823 -0.240 0.000 1.020 88 V HN 0.606 nan 8.190 nan 0.000 0.439 89 Y N 3.672 123.957 120.300 -0.025 0.000 2.462 89 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 89 Y C -0.121 175.790 175.900 0.019 0.000 0.976 89 Y CA -0.585 57.520 58.100 0.008 0.000 1.044 89 Y CB 1.992 40.453 38.460 0.002 0.000 1.230 89 Y HN 0.739 nan 8.280 nan 0.000 0.455 90 C N 2.804 122.216 119.300 0.187 0.000 2.478 90 C HA 0.947 5.407 4.460 -0.000 0.000 0.334 90 C C -0.105 174.953 174.990 0.114 0.000 1.106 90 C CA 0.289 59.384 59.018 0.128 0.000 1.363 90 C CB -0.746 27.059 27.740 0.109 0.000 1.941 90 C HN 1.100 nan 8.230 nan 0.000 0.436 91 G N 4.514 113.366 108.800 0.087 0.000 2.313 91 G HA2 0.199 4.159 3.960 -0.000 0.000 0.296 91 G HA3 0.199 4.159 3.960 -0.000 0.000 0.296 91 G C -0.240 174.671 174.900 0.019 0.000 1.356 91 G CA -0.126 45.007 45.100 0.055 0.000 0.833 91 G HN 0.678 nan 8.290 nan 0.000 0.552 92 K N -0.415 119.970 120.400 -0.024 0.000 2.097 92 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 92 K C 1.439 178.002 176.600 -0.063 0.000 1.049 92 K CA 1.251 57.503 56.287 -0.058 0.000 0.933 92 K CB -0.131 32.300 32.500 -0.115 0.000 0.717 92 K HN 0.293 nan 8.250 nan 0.000 0.442 93 K N 0.419 120.783 120.400 -0.060 0.000 2.675 93 K HA 0.221 4.541 4.320 -0.000 0.000 0.213 93 K C -0.631 175.932 176.600 -0.062 0.000 1.074 93 K CA -0.482 55.763 56.287 -0.070 0.000 1.172 93 K CB 1.138 33.592 32.500 -0.077 0.000 0.927 93 K HN 0.131 nan 8.250 nan 0.000 0.471 94 A N 1.233 124.035 122.820 -0.031 0.000 2.366 94 A HA 0.042 4.362 4.320 -0.000 0.000 0.249 94 A C 0.086 177.599 177.584 -0.118 0.000 1.084 94 A CA -0.189 51.822 52.037 -0.042 0.000 0.794 94 A CB 0.322 19.362 19.000 0.066 0.000 1.034 94 A HN 0.397 nan 8.150 nan 0.000 0.491 95 Q N 0.004 119.666 119.800 -0.230 0.000 2.340 95 Q HA 0.292 4.632 4.340 -0.000 0.000 0.249 95 Q C -0.749 175.196 176.000 -0.092 0.000 0.957 95 Q CA -0.542 55.146 55.803 -0.191 0.000 0.882 95 Q CB 0.620 29.198 28.738 -0.267 0.000 1.235 95 Q HN 0.654 nan 8.270 nan 0.000 0.439 96 L N 4.853 126.035 121.223 -0.069 0.000 2.395 96 L HA 0.267 4.607 4.340 -0.000 0.000 0.268 96 L C -1.266 175.589 176.870 -0.024 0.000 1.223 96 L CA 0.494 55.313 54.840 -0.035 0.000 1.093 96 L CB -0.729 41.310 42.059 -0.033 0.000 1.349 96 L HN 0.530 nan 8.230 nan 0.000 0.427 97 N N 2.634 121.330 118.700 -0.007 0.000 2.321 97 N HA 0.441 5.181 4.740 -0.000 0.000 0.290 97 N C -0.838 174.688 175.510 0.026 0.000 1.212 97 N CA -0.744 52.311 53.050 0.008 0.000 0.767 97 N CB 1.657 40.154 38.487 0.018 0.000 1.494 97 N HN 0.152 nan 8.380 nan 0.000 0.479 98 I N 1.796 122.380 120.570 0.025 0.000 2.683 98 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 98 I C 1.681 177.821 176.117 0.038 0.000 1.175 98 I CA 1.215 62.532 61.300 0.028 0.000 1.429 98 I CB -0.330 37.683 38.000 0.022 0.000 1.371 98 I HN 0.897 nan 8.210 nan 0.000 0.569 99 G N 5.250 114.074 108.800 0.039 0.000 2.213 99 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.236 99 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.236 99 G C 0.372 175.292 174.900 0.033 0.000 0.991 99 G CA -0.428 44.691 45.100 0.032 0.000 0.629 99 G HN 0.543 nan 8.290 nan 0.000 0.517 100 N N 0.383 119.117 118.700 0.056 0.000 2.509 100 N HA 0.570 5.310 4.740 -0.000 0.000 0.287 100 N C 0.306 175.854 175.510 0.063 0.000 1.121 100 N CA 0.443 53.539 53.050 0.077 0.000 0.977 100 N CB 2.053 40.600 38.487 0.100 0.000 1.167 100 N HN 0.860 nan 8.380 nan 0.000 0.476 101 V N -0.342 119.613 119.914 0.069 0.000 2.513 101 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 101 V C -0.461 175.670 176.094 0.063 0.000 1.035 101 V CA -0.761 61.580 62.300 0.069 0.000 0.889 101 V CB 1.283 33.154 31.823 0.081 0.000 0.988 101 V HN 0.506 nan 8.190 nan 0.000 0.440 102 L N 4.678 125.932 121.223 0.052 0.000 2.724 102 L HA 0.763 5.103 4.340 -0.000 0.000 0.258 102 L C -2.982 173.910 176.870 0.036 0.000 0.967 102 L CA -1.274 53.588 54.840 0.037 0.000 0.891 102 L CB 2.640 44.715 42.059 0.026 0.000 1.456 102 L HN 0.584 nan 8.230 nan 0.000 0.416 103 P HA 0.088 nan 4.420 nan 0.000 0.269 103 P C 1.092 178.419 177.300 0.046 0.000 1.215 103 P CA 0.188 63.309 63.100 0.035 0.000 0.780 103 P CB 0.712 32.426 31.700 0.024 0.000 0.898 104 V N 0.649 120.604 119.914 0.069 0.000 2.469 104 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 104 V C 2.344 178.520 176.094 0.137 0.000 1.064 104 V CA 2.223 64.591 62.300 0.115 0.000 1.066 104 V CB -2.254 29.639 31.823 0.118 0.000 0.667 104 V HN 0.617 nan 8.190 nan 0.000 0.461 105 G N 0.282 109.133 108.800 0.085 0.000 2.442 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 105 G C 1.551 176.409 174.900 -0.069 0.000 1.141 105 G CA 1.591 46.714 45.100 0.039 0.000 0.763 105 G HN 0.527 nan 8.290 nan 0.000 0.554 106 T N 1.684 116.211 114.554 -0.045 0.000 2.995 106 T HA 0.121 4.471 4.350 -0.000 0.000 0.269 106 T C 1.164 175.810 174.700 -0.090 0.000 1.091 106 T CA 0.417 62.475 62.100 -0.070 0.000 1.128 106 T CB -0.097 68.745 68.868 -0.043 0.000 0.891 106 T HN 0.042 nan 8.240 nan 0.000 0.492 107 M N 2.527 122.095 119.600 -0.053 0.000 2.217 107 M HA 0.269 4.749 4.480 -0.000 0.000 0.354 107 M C -2.469 173.767 176.300 -0.108 0.000 1.225 107 M CA -3.146 52.146 55.300 -0.014 0.000 1.137 107 M CB 0.109 32.773 32.600 0.107 0.000 1.576 107 M HN -0.135 nan 8.290 nan 0.000 0.461 108 P HA 0.127 nan 4.420 nan 0.000 0.275 108 P C -0.682 176.708 177.300 0.150 0.000 1.227 108 P CA -0.285 62.791 63.100 -0.040 0.000 0.781 108 P CB 0.206 31.890 31.700 -0.025 0.000 0.906 109 E N 1.050 121.418 120.200 0.280 0.000 2.392 109 E HA 0.330 4.680 4.350 -0.000 0.000 0.264 109 E C 0.628 177.307 176.600 0.132 0.000 1.024 109 E CA -0.466 56.142 56.400 0.345 0.000 0.903 109 E CB -0.305 29.571 29.700 0.293 0.000 0.963 109 E HN 0.741 nan 8.360 nan 0.000 0.432 110 G N 2.286 111.134 108.800 0.080 0.000 2.131 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 110 G C 0.061 174.979 174.900 0.029 0.000 0.990 110 G CA 0.170 45.294 45.100 0.040 0.000 0.671 110 G HN 0.997 nan 8.290 nan 0.000 0.521 111 T N -0.703 113.878 114.554 0.045 0.000 2.807 111 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 111 T C 0.634 175.350 174.700 0.026 0.000 0.993 111 T CA -0.449 61.666 62.100 0.025 0.000 0.970 111 T CB 1.956 70.843 68.868 0.032 0.000 0.950 111 T HN 1.287 nan 8.240 nan 0.000 0.441 112 I N 1.693 122.256 120.570 -0.011 0.000 2.618 112 I HA 0.654 4.824 4.170 -0.000 0.000 0.284 112 I C -0.211 175.933 176.117 0.045 0.000 1.146 112 I CA -0.666 60.634 61.300 -0.000 0.000 1.425 112 I CB 0.536 38.447 38.000 -0.149 0.000 1.383 112 I HN 0.503 nan 8.210 nan 0.000 0.562 113 V N 6.434 126.407 119.914 0.098 0.000 3.130 113 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 113 V C -0.443 175.718 176.094 0.111 0.000 1.158 113 V CA -0.261 62.093 62.300 0.089 0.000 1.029 113 V CB 2.110 33.979 31.823 0.077 0.000 1.057 113 V HN 1.249 nan 8.190 nan 0.000 0.436 114 C N 1.339 120.693 119.300 0.090 0.000 3.323 114 C HA 0.698 5.158 4.460 -0.000 0.000 0.324 114 C C 0.782 175.812 174.990 0.066 0.000 1.428 114 C CA -0.624 58.443 59.018 0.082 0.000 1.368 114 C CB 0.447 28.241 27.740 0.090 0.000 1.731 114 C HN 2.559 nan 8.230 nan 0.000 0.455 115 C N -0.228 119.103 119.300 0.053 0.000 4.056 115 C HA -0.099 4.361 4.460 -0.000 0.000 0.302 115 C C -0.291 174.727 174.990 0.046 0.000 1.356 115 C CA -0.000 59.046 59.018 0.046 0.000 2.074 115 C CB -3.648 24.127 27.740 0.058 0.000 1.328 115 C HN 1.700 nan 8.230 nan 0.000 0.684 116 L N 1.419 122.665 121.223 0.039 0.000 2.367 116 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 116 L C 0.652 177.539 176.870 0.027 0.000 1.129 116 L CA 0.458 55.319 54.840 0.036 0.000 0.839 116 L CB 0.610 42.689 42.059 0.033 0.000 1.133 116 L HN 0.561 nan 8.230 nan 0.000 0.453 117 E N 3.339 123.556 120.200 0.029 0.000 2.354 117 E HA 0.014 4.364 4.350 -0.000 0.000 0.269 117 E C 0.260 176.870 176.600 0.017 0.000 1.036 117 E CA 0.023 56.436 56.400 0.022 0.000 0.876 117 E CB 1.099 30.813 29.700 0.024 0.000 1.009 117 E HN 0.723 nan 8.360 nan 0.000 0.416 118 E N 2.150 122.356 120.200 0.011 0.000 2.076 118 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 118 E C -0.174 176.431 176.600 0.010 0.000 0.979 118 E CA 0.976 57.380 56.400 0.008 0.000 0.807 118 E CB 0.447 30.149 29.700 0.003 0.000 0.761 118 E HN 0.110 nan 8.360 nan 0.000 0.454 119 K N 1.103 121.509 120.400 0.010 0.000 2.427 119 K HA 0.321 4.641 4.320 -0.000 0.000 0.252 119 K C -2.707 173.902 176.600 0.016 0.000 0.931 119 K CA -2.711 53.583 56.287 0.012 0.000 0.793 119 K CB 1.636 34.141 32.500 0.007 0.000 1.211 119 K HN -0.020 nan 8.250 nan 0.000 0.426 120 P HA -0.080 nan 4.420 nan 0.000 0.260 120 P C 0.633 177.947 177.300 0.024 0.000 1.172 120 P CA 1.017 64.133 63.100 0.028 0.000 0.760 120 P CB 0.258 31.980 31.700 0.036 0.000 0.773 121 G N 3.742 112.556 108.800 0.024 0.000 2.176 121 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 121 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 121 G C 0.688 175.592 174.900 0.006 0.000 0.979 121 G CA 0.503 45.613 45.100 0.017 0.000 0.641 121 G HN 0.566 nan 8.290 nan 0.000 0.530 122 D N -0.220 120.183 120.400 0.006 0.000 2.117 122 D HA 0.018 4.658 4.640 -0.000 0.000 0.198 122 D C 1.780 178.075 176.300 -0.008 0.000 0.982 122 D CA 1.959 55.958 54.000 -0.002 0.000 0.828 122 D CB -0.139 40.660 40.800 -0.001 0.000 0.967 122 D HN 0.921 nan 8.370 nan 0.000 0.464 123 R N -1.173 119.327 120.500 0.000 0.000 1.483 123 R HA -0.039 4.301 4.340 -0.000 0.000 0.168 123 R C -0.528 175.779 176.300 0.011 0.000 0.680 123 R CA 0.819 56.916 56.100 -0.004 0.000 2.911 123 R CB -1.118 29.169 30.300 -0.021 0.000 1.111 123 R HN 0.676 nan 8.270 nan 0.000 0.495 124 G N 2.041 110.848 108.800 0.011 0.000 3.393 124 G HA2 0.044 4.004 3.960 -0.000 0.000 0.676 124 G HA3 0.044 4.004 3.960 -0.000 0.000 0.676 124 G C -0.550 174.354 174.900 0.007 0.000 1.224 124 G CA 0.057 45.168 45.100 0.018 0.000 1.109 124 G HN 0.145 nan 8.290 nan 0.000 0.519 125 K N 0.324 120.728 120.400 0.007 0.000 2.214 125 K HA 0.389 4.709 4.320 -0.000 0.000 0.201 125 K C 1.386 177.987 176.600 0.001 0.000 1.049 125 K CA 0.791 57.078 56.287 0.001 0.000 0.978 125 K CB 0.126 32.626 32.500 -0.001 0.000 0.842 125 K HN 0.442 nan 8.250 nan 0.000 0.474 126 L N 0.035 121.262 121.223 0.006 0.000 2.334 126 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 126 L C 0.129 177.002 176.870 0.006 0.000 1.018 126 L CA -0.656 54.185 54.840 0.002 0.000 0.811 126 L CB 0.786 42.846 42.059 0.002 0.000 1.271 126 L HN 0.299 nan 8.230 nan 0.000 0.443 127 A N 1.978 124.795 122.820 -0.005 0.000 2.519 127 A HA -0.230 4.090 4.320 -0.000 0.000 0.297 127 A C 1.332 178.921 177.584 0.010 0.000 1.472 127 A CA 1.134 53.168 52.037 -0.006 0.000 0.739 127 A CB -1.398 17.609 19.000 0.010 0.000 1.096 127 A HN 0.882 nan 8.150 nan 0.000 0.414 128 R N -0.049 120.451 120.500 0.001 0.000 2.189 128 R HA 0.352 4.692 4.340 -0.000 0.000 0.203 128 R C 1.304 177.603 176.300 -0.003 0.000 1.012 128 R CA 0.725 56.827 56.100 0.003 0.000 1.015 128 R CB 0.149 30.447 30.300 -0.004 0.000 0.938 128 R HN 0.967 nan 8.270 nan 0.000 0.472 129 A N 1.560 124.372 122.820 -0.013 0.000 2.346 129 A HA 0.222 4.542 4.320 -0.000 0.000 0.252 129 A C 0.306 177.884 177.584 -0.009 0.000 1.089 129 A CA -0.342 51.684 52.037 -0.018 0.000 0.797 129 A CB 0.313 19.296 19.000 -0.028 0.000 1.047 129 A HN 0.335 nan 8.150 nan 0.000 0.494 130 S N 0.242 115.936 115.700 -0.011 0.000 2.546 130 S HA 0.392 4.862 4.470 -0.000 0.000 0.290 130 S C 1.109 175.717 174.600 0.014 0.000 1.290 130 S CA 0.152 58.354 58.200 0.003 0.000 1.069 130 S CB 0.029 63.228 63.200 -0.001 0.000 0.846 130 S HN 2.544 nan 8.310 nan 0.000 0.495 131 G N 2.592 111.417 108.800 0.042 0.000 2.258 131 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.274 131 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.274 131 G C -0.041 174.910 174.900 0.085 0.000 1.021 131 G CA 0.201 45.346 45.100 0.076 0.000 0.798 131 G HN 0.809 nan 8.290 nan 0.000 0.507 132 N N -0.527 118.196 118.700 0.040 0.000 2.459 132 N HA 0.775 5.515 4.740 -0.000 0.000 0.288 132 N C -0.498 175.018 175.510 0.009 0.000 1.186 132 N CA 0.016 53.010 53.050 -0.092 0.000 0.917 132 N CB 1.681 40.094 38.487 -0.123 0.000 1.219 132 N HN 0.504 nan 8.380 nan 0.000 0.525 133 Y N -2.576 117.730 120.300 0.009 0.000 2.558 133 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 133 Y C -1.076 174.829 175.900 0.009 0.000 1.125 133 Y CA -1.450 56.657 58.100 0.011 0.000 1.039 133 Y CB 0.357 38.825 38.460 0.013 0.000 1.331 133 Y HN 0.507 nan 8.280 nan 0.000 0.456 134 A N 1.082 124.001 122.820 0.165 0.000 2.264 134 A HA 0.829 5.149 4.320 -0.000 0.000 0.304 134 A C -0.538 177.161 177.584 0.192 0.000 1.100 134 A CA -0.590 51.513 52.037 0.110 0.000 0.839 134 A CB 0.658 19.694 19.000 0.060 0.000 1.121 134 A HN 0.758 nan 8.150 nan 0.000 0.496 135 T N 1.385 116.018 114.554 0.131 0.000 2.809 135 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 135 T C -0.238 174.488 174.700 0.043 0.000 0.992 135 T CA -0.343 61.823 62.100 0.111 0.000 0.957 135 T CB 0.888 69.826 68.868 0.116 0.000 0.942 135 T HN 1.111 nan 8.240 nan 0.000 0.439 136 V N 3.800 123.730 119.914 0.027 0.000 2.387 136 V HA 0.437 4.557 4.120 -0.000 0.000 0.260 136 V C 1.136 177.187 176.094 -0.072 0.000 1.054 136 V CA -0.176 62.103 62.300 -0.035 0.000 0.967 136 V CB -0.292 31.526 31.823 -0.009 0.000 1.036 136 V HN 0.979 nan 8.190 nan 0.000 0.481 137 I N 3.573 124.083 120.570 -0.100 0.000 2.296 137 I HA 0.099 4.269 4.170 -0.000 0.000 0.242 137 I C 1.083 177.109 176.117 -0.153 0.000 1.087 137 I CA 0.962 62.211 61.300 -0.086 0.000 1.393 137 I CB 0.683 38.653 38.000 -0.050 0.000 1.093 137 I HN 0.743 nan 8.210 nan 0.000 0.421 138 S N -1.316 114.231 115.700 -0.254 0.000 2.599 138 S HA 0.559 5.029 4.470 -0.000 0.000 0.287 138 S C -1.387 172.944 174.600 -0.448 0.000 1.105 138 S CA -0.479 57.580 58.200 -0.235 0.000 0.899 138 S CB 1.698 64.840 63.200 -0.096 0.000 1.100 138 S HN 0.261 nan 8.310 nan 0.000 0.482 139 H N 0.252 119.326 119.070 0.007 0.000 2.834 139 H HA 0.633 5.189 4.556 -0.000 0.000 0.369 139 H C -0.632 174.700 175.328 0.006 0.000 1.174 139 H CA -0.665 55.387 56.048 0.007 0.000 1.165 139 H CB 1.444 31.208 29.762 0.005 0.000 1.820 139 H HN 0.561 nan 8.280 nan 0.000 0.558 140 N N 0.088 118.872 118.700 0.140 0.000 2.416 140 N HA 0.185 4.925 4.740 -0.000 0.000 0.276 140 N C -2.058 173.494 175.510 0.070 0.000 1.261 140 N CA -1.345 51.752 53.050 0.077 0.000 0.790 140 N CB 2.531 41.045 38.487 0.044 0.000 1.554 140 N HN 0.334 nan 8.380 nan 0.000 0.481 141 P HA -0.120 nan 4.420 nan 0.000 0.213 141 P C 0.029 177.348 177.300 0.031 0.000 1.170 141 P CA 1.428 64.548 63.100 0.033 0.000 0.898 141 P CB 0.506 32.220 31.700 0.023 0.000 0.787 142 E N -1.924 118.294 120.200 0.030 0.000 4.266 142 E HA 0.128 4.478 4.350 -0.000 0.000 0.262 142 E C -0.264 176.355 176.600 0.031 0.000 0.941 142 E CA -0.109 56.308 56.400 0.029 0.000 1.317 142 E CB 0.136 29.850 29.700 0.024 0.000 2.138 142 E HN -0.123 nan 8.360 nan 0.000 0.463 143 T N 0.701 115.271 114.554 0.027 0.000 4.475 143 T HA 0.308 4.658 4.350 -0.000 0.000 0.254 143 T C -0.130 174.583 174.700 0.021 0.000 1.160 143 T CA -0.221 61.894 62.100 0.025 0.000 1.091 143 T CB -0.062 68.818 68.868 0.021 0.000 1.377 143 T HN 0.041 nan 8.240 nan 0.000 1.057 144 K N 1.100 121.515 120.400 0.025 0.000 2.367 144 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 144 K C -0.025 176.588 176.600 0.022 0.000 0.980 144 K CA -0.743 55.557 56.287 0.022 0.000 1.412 144 K CB 0.432 32.948 32.500 0.026 0.000 2.934 144 K HN 0.402 nan 8.250 nan 0.000 0.985 145 K N -0.103 120.309 120.400 0.021 0.000 2.502 145 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 145 K C -1.321 175.284 176.600 0.008 0.000 0.938 145 K CA -0.492 55.804 56.287 0.014 0.000 0.819 145 K CB 1.389 33.891 32.500 0.004 0.000 1.333 145 K HN 0.369 nan 8.250 nan 0.000 0.434 146 T N 2.546 117.100 114.554 -0.001 0.000 2.771 146 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 146 T C -0.360 174.300 174.700 -0.066 0.000 0.982 146 T CA -0.668 61.406 62.100 -0.043 0.000 0.978 146 T CB 0.664 69.527 68.868 -0.007 0.000 0.930 146 T HN 0.332 nan 8.240 nan 0.000 0.447 147 R N 1.951 122.385 120.500 -0.109 0.000 2.229 147 R HA 0.665 5.005 4.340 -0.000 0.000 0.328 147 R C -0.848 175.402 176.300 -0.083 0.000 1.009 147 R CA -0.614 55.441 56.100 -0.076 0.000 0.864 147 R CB 1.523 31.785 30.300 -0.064 0.000 1.085 147 R HN 0.336 nan 8.270 nan 0.000 0.453 148 V N 3.253 123.139 119.914 -0.045 0.000 2.769 148 V HA 0.359 4.479 4.120 -0.000 0.000 0.312 148 V C -0.886 175.200 176.094 -0.012 0.000 1.061 148 V CA -0.913 61.370 62.300 -0.029 0.000 0.931 148 V CB 2.175 33.991 31.823 -0.011 0.000 1.010 148 V HN 0.662 nan 8.190 nan 0.000 0.433 149 K N 5.233 125.634 120.400 0.002 0.000 2.265 149 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 149 K C -1.146 175.457 176.600 0.006 0.000 0.994 149 K CA -0.492 55.798 56.287 0.005 0.000 0.860 149 K CB 1.476 33.985 32.500 0.015 0.000 1.099 149 K HN 0.393 nan 8.250 nan 0.000 0.448 150 L N 4.615 125.831 121.223 -0.012 0.000 2.468 150 L HA 0.234 4.574 4.340 -0.000 0.000 0.254 150 L C -1.138 175.695 176.870 -0.063 0.000 1.171 150 L CA -1.595 53.228 54.840 -0.029 0.000 0.809 150 L CB 0.048 42.091 42.059 -0.026 0.000 1.155 150 L HN 0.508 nan 8.230 nan 0.000 0.473 151 P HA -0.177 nan 4.420 nan 0.000 0.219 151 P C 1.541 178.779 177.300 -0.104 0.000 1.146 151 P CA 1.270 64.270 63.100 -0.167 0.000 0.808 151 P CB 0.230 31.813 31.700 -0.194 0.000 0.779 152 S N -0.866 114.795 115.700 -0.065 0.000 2.447 152 S HA 0.053 4.523 4.470 -0.000 0.000 0.233 152 S C 1.636 176.216 174.600 -0.034 0.000 1.006 152 S CA 1.538 59.712 58.200 -0.042 0.000 0.957 152 S CB -1.134 62.049 63.200 -0.028 0.000 0.773 152 S HN 0.360 nan 8.310 nan 0.000 0.507 153 G N 0.126 108.905 108.800 -0.034 0.000 2.176 153 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 153 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 153 G C 0.157 175.050 174.900 -0.012 0.000 0.986 153 G CA 0.472 45.560 45.100 -0.019 0.000 0.643 153 G HN 0.832 nan 8.290 nan 0.000 0.522 154 S N -0.163 115.529 115.700 -0.014 0.000 2.601 154 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 154 S C 0.289 174.883 174.600 -0.009 0.000 1.305 154 S CA -0.123 58.071 58.200 -0.010 0.000 1.022 154 S CB 0.611 63.805 63.200 -0.010 0.000 0.940 154 S HN 0.303 nan 8.310 nan 0.000 0.525 155 K N 2.975 123.371 120.400 -0.007 0.000 2.262 155 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 155 K C -0.416 176.179 176.600 -0.009 0.000 1.066 155 K CA -0.237 56.045 56.287 -0.009 0.000 0.901 155 K CB 0.965 33.459 32.500 -0.009 0.000 1.089 155 K HN 0.424 nan 8.250 nan 0.000 0.476 156 K N 1.966 122.359 120.400 -0.011 0.000 2.221 156 K HA 0.454 4.774 4.320 -0.000 0.000 0.258 156 K C -1.118 175.475 176.600 -0.012 0.000 0.944 156 K CA -0.894 55.388 56.287 -0.009 0.000 0.823 156 K CB 1.617 34.113 32.500 -0.007 0.000 1.113 156 K HN 0.362 nan 8.250 nan 0.000 0.431 157 V N 6.702 126.611 119.914 -0.009 0.000 2.407 157 V HA 0.510 4.630 4.120 -0.000 0.000 0.278 157 V C -0.769 175.323 176.094 -0.004 0.000 1.037 157 V CA -0.324 61.971 62.300 -0.009 0.000 0.900 157 V CB 0.512 32.332 31.823 -0.006 0.000 0.983 157 V HN 0.699 nan 8.190 nan 0.000 0.459 158 I N 4.648 125.216 120.570 -0.003 0.000 2.865 158 I HA 0.416 4.586 4.170 -0.000 0.000 0.302 158 I C 0.207 176.331 176.117 0.013 0.000 1.140 158 I CA -0.693 60.611 61.300 0.006 0.000 1.021 158 I CB 2.553 40.558 38.000 0.008 0.000 1.233 158 I HN 0.456 nan 8.210 nan 0.000 0.427 159 S N 1.605 117.316 115.700 0.018 0.000 2.549 159 S HA -0.026 4.444 4.470 -0.000 0.000 0.286 159 S C 1.127 175.749 174.600 0.035 0.000 1.314 159 S CA -0.142 58.073 58.200 0.025 0.000 1.062 159 S CB 1.147 64.363 63.200 0.025 0.000 0.865 159 S HN 0.745 nan 8.310 nan 0.000 0.498 160 S N 2.662 118.389 115.700 0.045 0.000 2.500 160 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 160 S C 1.877 176.511 174.600 0.056 0.000 0.989 160 S CA 0.825 59.063 58.200 0.063 0.000 0.951 160 S CB -0.318 62.927 63.200 0.074 0.000 0.759 160 S HN 0.786 nan 8.310 nan 0.000 0.523 161 A N 1.629 124.477 122.820 0.047 0.000 2.015 161 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 161 A C 0.962 178.572 177.584 0.043 0.000 1.163 161 A CA 0.381 52.445 52.037 0.046 0.000 0.646 161 A CB -0.465 18.564 19.000 0.048 0.000 0.806 161 A HN 0.641 nan 8.150 nan 0.000 0.448 162 N N 1.119 119.844 118.700 0.041 0.000 2.468 162 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 162 N C -0.270 175.266 175.510 0.043 0.000 1.199 162 N CA 0.198 53.270 53.050 0.038 0.000 0.928 162 N CB 0.499 39.006 38.487 0.032 0.000 1.059 162 N HN 0.377 nan 8.380 nan 0.000 0.467 163 R N 1.197 121.722 120.500 0.042 0.000 2.531 163 R HA 0.603 4.943 4.340 -0.000 0.000 0.273 163 R C -0.325 176.006 176.300 0.052 0.000 1.070 163 R CA -0.334 55.794 56.100 0.047 0.000 1.112 163 R CB 1.037 31.366 30.300 0.048 0.000 1.049 163 R HN 0.590 nan 8.270 nan 0.000 0.508 164 A N 1.158 124.012 122.820 0.058 0.000 2.602 164 A HA 0.524 4.844 4.320 -0.000 0.000 0.290 164 A C -1.663 175.961 177.584 0.066 0.000 1.114 164 A CA -0.638 51.436 52.037 0.062 0.000 0.683 164 A CB 1.834 20.870 19.000 0.060 0.000 1.281 164 A HN 0.434 nan 8.150 nan 0.000 0.416 165 V N 0.862 120.818 119.914 0.070 0.000 2.555 165 V HA 0.605 4.725 4.120 -0.000 0.000 0.302 165 V C -0.501 175.630 176.094 0.062 0.000 1.038 165 V CA -0.498 61.844 62.300 0.069 0.000 0.887 165 V CB 1.631 33.502 31.823 0.079 0.000 0.991 165 V HN 0.871 nan 8.190 nan 0.000 0.434 166 V N 6.939 126.884 119.914 0.052 0.000 2.686 166 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 166 V C 0.884 177.001 176.094 0.039 0.000 1.055 166 V CA 1.122 63.448 62.300 0.043 0.000 1.050 166 V CB 0.407 32.249 31.823 0.031 0.000 0.984 166 V HN 1.591 nan 8.190 nan 0.000 0.482 167 G N 3.321 112.139 108.800 0.031 0.000 2.462 167 G HA2 0.063 4.023 3.960 -0.000 0.000 0.685 167 G HA3 0.063 4.023 3.960 -0.000 0.000 0.685 167 G C -1.157 173.772 174.900 0.049 0.000 1.295 167 G CA -0.440 44.673 45.100 0.021 0.000 0.941 167 G HN 0.789 nan 8.290 nan 0.000 0.554 168 V N -0.290 119.654 119.914 0.050 0.000 2.850 168 V HA 0.672 4.792 4.120 -0.000 0.000 0.315 168 V C 1.117 177.275 176.094 0.106 0.000 1.064 168 V CA -0.769 61.606 62.300 0.126 0.000 0.979 168 V CB 1.691 33.599 31.823 0.142 0.000 1.039 168 V HN 0.960 nan 8.190 nan 0.000 0.452 169 V N 2.138 122.123 119.914 0.119 0.000 2.811 169 V HA 0.424 4.545 4.120 -0.000 0.000 0.302 169 V C 0.844 176.978 176.094 0.067 0.000 1.063 169 V CA -0.025 62.322 62.300 0.077 0.000 1.088 169 V CB 1.021 32.879 31.823 0.059 0.000 0.982 169 V HN 1.080 nan 8.190 nan 0.000 0.485 170 A N 3.045 125.894 122.820 0.049 0.000 2.346 170 A HA 0.575 4.895 4.320 -0.000 0.000 0.252 170 A C 1.345 178.951 177.584 0.036 0.000 1.089 170 A CA 0.358 52.420 52.037 0.043 0.000 0.797 170 A CB -0.175 18.847 19.000 0.037 0.000 1.047 170 A HN 2.284 nan 8.150 nan 0.000 0.494 171 G N -0.529 108.293 108.800 0.037 0.000 2.149 171 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.235 171 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.235 171 G C 0.982 175.901 174.900 0.031 0.000 1.018 171 G CA 0.652 45.771 45.100 0.032 0.000 0.728 171 G HN 1.881 nan 8.290 nan 0.000 0.508 172 G N -0.016 108.809 108.800 0.041 0.000 2.679 172 G HA2 0.310 4.270 3.960 -0.000 0.000 0.212 172 G HA3 0.310 4.270 3.960 -0.000 0.000 0.212 172 G C 1.522 176.443 174.900 0.035 0.000 1.137 172 G CA 1.274 46.401 45.100 0.045 0.000 0.787 172 G HN 1.315 nan 8.290 nan 0.000 0.534 173 G N 1.262 110.079 108.800 0.029 0.000 2.511 173 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 173 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 173 G C 1.774 176.684 174.900 0.016 0.000 1.133 173 G CA 0.688 45.802 45.100 0.022 0.000 0.792 173 G HN 0.613 nan 8.290 nan 0.000 0.539 174 R N 0.414 120.922 120.500 0.013 0.000 2.119 174 R HA -0.070 4.270 4.340 -0.000 0.000 0.246 174 R C 2.153 178.453 176.300 0.001 0.000 1.146 174 R CA 1.788 57.890 56.100 0.005 0.000 0.962 174 R CB -0.756 29.543 30.300 -0.001 0.000 0.863 174 R HN 0.376 nan 8.270 nan 0.000 0.442 175 I N 1.593 122.165 120.570 0.003 0.000 2.286 175 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 175 I C 1.708 177.830 176.117 0.007 0.000 1.115 175 I CA 1.381 62.682 61.300 0.003 0.000 1.392 175 I CB -0.498 37.504 38.000 0.004 0.000 1.065 175 I HN 0.232 nan 8.210 nan 0.000 0.418 176 D N 1.370 121.776 120.400 0.010 0.000 2.104 176 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 176 D C 0.991 177.297 176.300 0.011 0.000 0.994 176 D CA 1.284 55.291 54.000 0.012 0.000 0.830 176 D CB -0.072 40.736 40.800 0.013 0.000 0.959 176 D HN 0.340 nan 8.370 nan 0.000 0.452 177 K N 1.178 121.582 120.400 0.008 0.000 2.218 177 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 177 K C -2.268 174.337 176.600 0.010 0.000 1.022 177 K CA -1.321 54.971 56.287 0.008 0.000 0.946 177 K CB 0.974 33.476 32.500 0.004 0.000 1.000 177 K HN -0.076 nan 8.250 nan 0.000 0.468 178 P HA 0.064 nan 4.420 nan 0.000 0.278 178 P C 0.924 178.236 177.300 0.021 0.000 1.258 178 P CA -0.589 62.523 63.100 0.020 0.000 0.811 178 P CB 0.455 32.169 31.700 0.024 0.000 1.063 179 I N 0.503 121.090 120.570 0.029 0.000 2.226 179 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 179 I C 1.488 177.630 176.117 0.042 0.000 1.100 179 I CA 1.433 62.753 61.300 0.033 0.000 1.374 179 I CB -1.932 36.097 38.000 0.049 0.000 1.057 179 I HN 0.384 nan 8.210 nan 0.000 0.413 180 L N 0.527 121.778 121.223 0.046 0.000 5.188 180 L HA -0.284 4.056 4.340 -0.000 0.000 0.431 180 L C 0.167 177.071 176.870 0.058 0.000 1.017 180 L CA 2.459 57.326 54.840 0.045 0.000 1.195 180 L CB -1.408 40.671 42.059 0.034 0.000 1.860 180 L HN 0.905 nan 8.230 nan 0.000 0.691 181 K N -3.663 116.782 120.400 0.075 0.000 2.610 181 K HA 0.766 5.086 4.320 -0.000 0.000 0.278 181 K C 0.477 177.157 176.600 0.133 0.000 0.964 181 K CA -0.367 55.977 56.287 0.095 0.000 0.859 181 K CB 0.667 33.220 32.500 0.089 0.000 1.434 181 K HN -0.019 nan 8.250 nan 0.000 0.410 182 A N 1.703 124.626 122.820 0.171 0.000 1.933 182 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 182 A C 1.954 179.714 177.584 0.292 0.000 1.175 182 A CA 2.045 54.252 52.037 0.284 0.000 0.628 182 A CB -1.219 17.951 19.000 0.283 0.000 0.814 182 A HN 0.914 nan 8.150 nan 0.000 0.444 183 G N -0.578 108.353 108.800 0.219 0.000 2.422 183 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 183 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 183 G C 1.689 176.765 174.900 0.293 0.000 1.146 183 G CA 0.750 45.990 45.100 0.233 0.000 0.769 183 G HN 0.383 nan 8.290 nan 0.000 0.547 184 R N 0.801 121.435 120.500 0.222 0.000 2.081 184 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 184 R C 2.944 179.293 176.300 0.082 0.000 1.131 184 R CA 1.281 57.492 56.100 0.185 0.000 0.960 184 R CB -1.179 29.170 30.300 0.082 0.000 0.856 184 R HN 0.351 nan 8.270 nan 0.000 0.436 185 A N 0.336 123.152 122.820 -0.007 0.000 1.933 185 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 185 A C 2.095 179.447 177.584 -0.386 0.000 1.175 185 A CA 1.350 53.267 52.037 -0.200 0.000 0.628 185 A CB -0.773 18.038 19.000 -0.315 0.000 0.814 185 A HN 0.427 nan 8.150 nan 0.000 0.444 186 Y N 0.438 120.447 120.300 -0.484 0.000 2.128 186 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 186 Y C 2.470 178.254 175.900 -0.193 0.000 1.154 186 Y CA 2.208 60.084 58.100 -0.374 0.000 1.149 186 Y CB -0.549 37.898 38.460 -0.021 0.000 0.976 186 Y HN 0.504 nan 8.280 nan 0.000 0.505 187 H N 0.180 119.083 119.070 -0.278 0.000 2.353 187 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 187 H C 2.251 177.359 175.328 -0.366 0.000 1.090 187 H CA 1.807 57.641 56.048 -0.357 0.000 1.327 187 H CB -0.175 29.511 29.762 -0.128 0.000 1.383 187 H HN 0.376 nan 8.280 nan 0.000 0.508 188 K N 0.531 120.818 120.400 -0.187 0.000 2.057 188 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 188 K C 1.903 178.263 176.600 -0.399 0.000 1.049 188 K CA 1.203 57.322 56.287 -0.281 0.000 0.931 188 K CB -0.128 32.170 32.500 -0.338 0.000 0.714 188 K HN 0.151 nan 8.250 nan 0.000 0.440 189 Y N 1.068 121.128 120.300 -0.400 0.000 2.274 189 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 189 Y C 2.344 178.090 175.900 -0.258 0.000 1.145 189 Y CA 1.206 59.115 58.100 -0.319 0.000 1.203 189 Y CB -0.008 38.253 38.460 -0.331 0.000 0.984 189 Y HN 0.001 nan 8.280 nan 0.000 0.533 190 K N 0.902 121.135 120.400 -0.278 0.000 2.147 190 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 190 K C 2.045 178.530 176.600 -0.192 0.000 1.049 190 K CA 1.193 57.339 56.287 -0.236 0.000 0.936 190 K CB -0.408 31.876 32.500 -0.360 0.000 0.722 190 K HN 0.311 nan 8.250 nan 0.000 0.446 191 A N 0.925 123.582 122.820 -0.271 0.000 2.067 191 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 191 A C 0.875 178.280 177.584 -0.297 0.000 1.158 191 A CA 1.055 52.855 52.037 -0.394 0.000 0.661 191 A CB 0.008 18.818 19.000 -0.318 0.000 0.801 191 A HN 0.269 nan 8.150 nan 0.000 0.452 192 K N -1.270 119.064 120.400 -0.110 0.000 2.279 192 K HA 0.447 4.767 4.320 -0.000 0.000 0.238 192 K C -0.439 176.228 176.600 0.111 0.000 1.084 192 K CA -0.954 55.349 56.287 0.026 0.000 0.885 192 K CB 1.016 33.477 32.500 -0.065 0.000 1.319 192 K HN 0.291 nan 8.250 nan 0.000 0.494 193 R N 1.476 122.053 120.500 0.129 0.000 2.565 193 R HA 0.303 4.643 4.340 -0.000 0.000 0.286 193 R C -0.764 175.639 176.300 0.172 0.000 1.256 193 R CA -0.339 55.850 56.100 0.148 0.000 1.238 193 R CB -0.242 30.139 30.300 0.135 0.000 1.153 193 R HN 0.526 nan 8.270 nan 0.000 0.553 194 N N 1.877 120.700 118.700 0.205 0.000 2.636 194 N HA 0.128 4.868 4.740 -0.000 0.000 0.261 194 N C -1.749 173.909 175.510 0.246 0.000 1.195 194 N CA -0.698 52.513 53.050 0.269 0.000 0.902 194 N CB 2.412 41.116 38.487 0.361 0.000 1.627 194 N HN 0.537 nan 8.380 nan 0.000 0.491 195 C N 3.365 122.789 119.300 0.206 0.000 2.307 195 C HA 0.705 5.165 4.460 -0.000 0.000 0.340 195 C C -0.562 174.518 174.990 0.149 0.000 1.275 195 C CA -0.332 58.743 59.018 0.096 0.000 1.811 195 C CB -1.152 26.578 27.740 -0.017 0.000 2.372 195 C HN 0.708 nan 8.230 nan 0.000 0.531 196 W N 8.115 129.337 121.300 -0.130 0.000 3.107 196 W HA 0.668 5.328 4.660 0.000 0.000 0.331 196 W C -2.325 174.093 176.519 -0.168 0.000 1.204 196 W CA -1.236 55.942 57.345 -0.279 0.000 1.184 196 W CB 0.839 29.839 29.460 -0.768 0.000 1.421 196 W HN 0.647 nan 8.180 nan 0.000 0.544 197 P HA 0.368 nan 4.420 nan 0.000 0.277 197 P C -1.320 175.649 177.300 -0.553 0.000 1.271 197 P CA -0.560 61.630 63.100 -1.516 0.000 0.795 197 P CB 0.902 31.610 31.700 -1.653 0.000 1.101 198 R N 0.535 120.827 120.500 -0.347 0.000 2.387 198 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 198 R C -1.262 174.949 176.300 -0.149 0.000 0.958 198 R CA -0.637 55.372 56.100 -0.153 0.000 0.846 198 R CB 1.018 31.295 30.300 -0.038 0.000 1.147 198 R HN 0.255 nan 8.270 nan 0.000 0.447 199 V N 6.180 126.016 119.914 -0.129 0.000 2.607 199 V HA 0.327 4.447 4.120 -0.000 0.000 0.289 199 V C 0.742 176.757 176.094 -0.132 0.000 1.053 199 V CA -0.729 61.496 62.300 -0.124 0.000 0.996 199 V CB 1.161 32.918 31.823 -0.111 0.000 0.995 199 V HN 0.717 nan 8.190 nan 0.000 0.476 200 R N 3.601 124.017 120.500 -0.141 0.000 2.543 200 R HA 0.217 4.557 4.340 -0.000 0.000 0.277 200 R C 1.195 177.294 176.300 -0.335 0.000 1.074 200 R CA 0.291 56.277 56.100 -0.189 0.000 1.076 200 R CB -0.044 30.180 30.300 -0.127 0.000 0.993 200 R HN 0.768 nan 8.270 nan 0.000 0.459 201 G N 1.535 109.962 108.800 -0.621 0.000 2.422 201 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 201 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 201 G C 1.187 175.462 174.900 -1.042 0.000 1.146 201 G CA 0.575 44.723 45.100 -1.587 0.000 0.769 201 G HN 0.470 nan 8.290 nan 0.000 0.547 202 V N 1.266 120.939 119.914 -0.401 0.000 2.594 202 V HA -0.009 4.111 4.120 -0.000 0.000 0.253 202 V C 3.083 179.157 176.094 -0.033 0.000 1.069 202 V CA 2.247 64.563 62.300 0.027 0.000 1.082 202 V CB -0.471 31.431 31.823 0.131 0.000 0.680 202 V HN 0.425 nan 8.190 nan 0.000 0.469 203 A N -0.629 122.125 122.820 -0.109 0.000 2.015 203 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 203 A C 1.432 178.984 177.584 -0.053 0.000 1.163 203 A CA 1.132 53.126 52.037 -0.071 0.000 0.646 203 A CB -0.335 18.614 19.000 -0.085 0.000 0.806 203 A HN 0.595 nan 8.150 nan 0.000 0.448 204 M N -0.023 119.536 119.600 -0.069 0.000 2.159 204 M HA 0.194 4.674 4.480 -0.000 0.000 0.293 204 M C -0.166 176.167 176.300 0.054 0.000 1.186 204 M CA -0.566 54.735 55.300 0.002 0.000 1.073 204 M CB 0.191 32.818 32.600 0.045 0.000 1.419 204 M HN 0.156 nan 8.290 nan 0.000 0.490 205 N N 1.781 120.515 118.700 0.057 0.000 2.513 205 N HA 0.171 4.911 4.740 -0.000 0.000 0.274 205 N C -1.805 173.754 175.510 0.080 0.000 1.189 205 N CA -1.094 51.986 53.050 0.050 0.000 0.975 205 N CB 0.587 39.090 38.487 0.028 0.000 1.157 205 N HN 0.367 nan 8.380 nan 0.000 0.465 206 P HA -0.140 nan 4.420 nan 0.000 0.217 206 P C 1.103 178.427 177.300 0.039 0.000 1.148 206 P CA 0.951 64.084 63.100 0.055 0.000 0.828 206 P CB 0.350 32.058 31.700 0.014 0.000 0.783 210 P HA -0.072 nan 4.420 nan 0.000 0.218 210 P C 0.973 178.465 177.300 0.320 0.000 1.149 210 P CA 1.115 64.300 63.100 0.143 0.000 0.817 210 P CB 0.096 31.854 31.700 0.098 0.000 0.785 211 F N -0.320 119.765 119.950 0.225 0.000 2.325 211 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 211 F C 1.993 177.801 175.800 0.012 0.000 1.090 211 F CA 0.156 58.243 58.000 0.144 0.000 1.392 211 F CB -1.589 37.539 39.000 0.213 0.000 1.053 211 F HN -0.182 nan 8.300 nan 0.000 0.521 212 G N -0.781 108.168 108.800 0.248 0.000 2.684 212 G HA2 0.425 4.385 3.960 -0.000 0.000 0.255 212 G HA3 0.425 4.385 3.960 -0.000 0.000 0.255 212 G C 0.390 175.292 174.900 0.003 0.000 1.219 212 G CA 0.253 45.408 45.100 0.093 0.000 0.901 212 G HN 0.682 nan 8.290 nan 0.000 0.548 213 G N -1.951 106.835 108.800 -0.023 0.000 2.712 213 G HA2 0.569 4.529 3.960 -0.000 0.000 0.683 213 G HA3 0.569 4.529 3.960 -0.000 0.000 0.683 213 G C 0.410 175.251 174.900 -0.098 0.000 1.320 213 G CA 0.352 45.425 45.100 -0.046 0.000 0.847 213 G HN 2.922 nan 8.290 nan 0.000 0.553 214 G N -0.515 108.242 108.800 -0.072 0.000 2.785 214 G HA2 0.264 4.224 3.960 -0.000 0.000 0.686 214 G HA3 0.264 4.224 3.960 -0.000 0.000 0.686 214 G C 0.792 175.675 174.900 -0.028 0.000 1.155 214 G CA 0.551 45.606 45.100 -0.075 0.000 0.760 214 G HN 2.278 nan 8.290 nan 0.000 0.624 215 N N 1.160 119.879 118.700 0.031 0.000 2.039 215 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 215 N C 1.050 176.626 175.510 0.110 0.000 1.044 215 N CA 2.219 55.315 53.050 0.076 0.000 0.847 215 N CB -0.810 37.746 38.487 0.115 0.000 1.030 215 N HN 1.107 nan 8.380 nan 0.000 0.422 216 H N 0.237 119.369 119.070 0.104 0.000 2.505 216 H HA 0.236 4.792 4.556 -0.000 0.000 0.355 216 H C -0.105 175.345 175.328 0.203 0.000 1.179 216 H CA -0.813 55.299 56.048 0.107 0.000 1.343 216 H CB 0.543 30.335 29.762 0.051 0.000 1.501 216 H HN 0.351 nan 8.280 nan 0.000 0.569 217 Q N 1.519 121.430 119.800 0.186 0.000 2.267 217 Q HA 0.414 4.754 4.340 -0.000 0.000 0.255 217 Q C -1.139 174.987 176.000 0.210 0.000 0.923 217 Q CA -0.624 55.241 55.803 0.104 0.000 0.925 217 Q CB 0.754 29.540 28.738 0.080 0.000 1.195 217 Q HN 0.996 nan 8.270 nan 0.000 0.417 218 H N -0.057 118.961 119.070 -0.087 0.000 3.020 218 H HA 0.356 4.912 4.556 -0.000 0.000 0.303 218 H C -1.206 174.056 175.328 -0.110 0.000 1.332 218 H CA -1.176 54.839 56.048 -0.054 0.000 1.282 218 H CB 0.370 30.122 29.762 -0.017 0.000 1.928 218 H HN 0.777 nan 8.280 nan 0.000 0.519 219 I N 0.699 121.141 120.570 -0.212 0.000 2.352 219 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 219 I C 1.072 176.974 176.117 -0.357 0.000 1.036 219 I CA -0.089 60.949 61.300 -0.437 0.000 1.336 219 I CB 1.439 39.015 38.000 -0.707 0.000 1.407 219 I HN 0.908 nan 8.210 nan 0.000 0.497 220 G N 5.932 114.480 108.800 -0.421 0.000 2.470 220 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 220 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 220 G C 0.697 175.520 174.900 -0.128 0.000 1.121 220 G CA 0.354 45.309 45.100 -0.241 0.000 0.766 220 G HN 0.709 nan 8.290 nan 0.000 0.553 221 K N -0.291 119.990 120.400 -0.197 0.000 2.280 221 K HA 0.393 4.713 4.320 -0.000 0.000 0.234 221 K C -1.403 175.111 176.600 -0.144 0.000 1.028 221 K CA -1.960 54.241 56.287 -0.143 0.000 0.882 221 K CB 2.044 34.455 32.500 -0.149 0.000 1.194 221 K HN -0.249 nan 8.250 nan 0.000 0.458 222 P HA -0.110 nan 4.420 nan 0.000 0.220 222 P C 0.317 177.581 177.300 -0.060 0.000 1.148 222 P CA 1.032 64.097 63.100 -0.058 0.000 0.803 222 P CB 0.253 31.938 31.700 -0.025 0.000 0.782 223 S N -2.361 113.299 115.700 -0.067 0.000 1.276 223 S HA -0.132 4.338 4.470 -0.000 0.000 0.251 223 S C 0.489 175.129 174.600 0.066 0.000 0.601 223 S CA 1.356 59.559 58.200 0.006 0.000 1.044 223 S CB -2.701 60.518 63.200 0.031 0.000 1.060 223 S HN 0.474 nan 8.310 nan 0.000 0.493 224 T N 2.004 116.582 114.554 0.040 0.000 2.793 224 T HA 0.499 4.849 4.350 -0.000 0.000 0.289 224 T C -0.053 174.670 174.700 0.038 0.000 0.956 224 T CA 0.388 62.513 62.100 0.043 0.000 1.177 224 T CB 0.304 69.189 68.868 0.028 0.000 0.897 224 T HN 0.677 nan 8.240 nan 0.000 0.533 225 I N 2.539 123.138 120.570 0.047 0.000 2.603 225 I HA 0.484 4.654 4.170 -0.000 0.000 0.300 225 I C 0.349 176.481 176.117 0.026 0.000 1.017 225 I CA -1.522 59.801 61.300 0.038 0.000 1.098 225 I CB 1.694 39.724 38.000 0.050 0.000 1.279 225 I HN 0.644 nan 8.210 nan 0.000 0.437 226 R N 4.870 125.380 120.500 0.017 0.000 2.641 226 R HA 0.235 4.575 4.340 -0.000 0.000 0.269 226 R C 0.809 177.115 176.300 0.011 0.000 1.074 226 R CA -0.652 55.456 56.100 0.012 0.000 1.133 226 R CB 0.503 30.808 30.300 0.007 0.000 1.029 226 R HN 0.574 nan 8.270 nan 0.000 0.488 227 R N 1.363 121.868 120.500 0.008 0.000 2.115 227 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 227 R C 1.055 177.356 176.300 0.002 0.000 1.111 227 R CA 1.265 57.369 56.100 0.006 0.000 0.976 227 R CB -0.263 30.040 30.300 0.005 0.000 0.870 227 R HN 0.667 nan 8.270 nan 0.000 0.445 228 D N 1.043 121.444 120.400 0.001 0.000 2.218 228 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 228 D C 0.564 176.862 176.300 -0.003 0.000 0.976 228 D CA 0.566 54.565 54.000 -0.001 0.000 0.853 228 D CB -0.108 40.691 40.800 -0.001 0.000 0.939 228 D HN 0.100 nan 8.370 nan 0.000 0.481 229 A N 2.461 125.280 122.820 -0.001 0.000 2.586 229 A HA 0.123 4.443 4.320 -0.000 0.000 0.231 229 A C -1.966 175.613 177.584 -0.009 0.000 1.055 229 A CA -0.542 51.492 52.037 -0.004 0.000 0.756 229 A CB -0.157 18.843 19.000 0.001 0.000 0.988 229 A HN 0.019 nan 8.150 nan 0.000 0.509 230 P HA 0.316 nan 4.420 nan 0.000 0.276 230 P C 1.018 178.303 177.300 -0.024 0.000 1.261 230 P CA 0.353 63.443 63.100 -0.018 0.000 0.800 230 P CB 0.720 32.409 31.700 -0.018 0.000 1.066 231 A N 2.073 124.875 122.820 -0.029 0.000 1.970 231 A HA -0.273 4.047 4.320 -0.000 0.000 0.227 231 A C 2.352 179.908 177.584 -0.046 0.000 1.568 231 A CA 3.114 55.128 52.037 -0.037 0.000 0.813 231 A CB -2.288 16.688 19.000 -0.040 0.000 0.833 231 A HN 0.650 nan 8.150 nan 0.000 0.492 232 G N -1.629 107.141 108.800 -0.051 0.000 2.448 232 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 232 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 232 G C 1.673 176.520 174.900 -0.088 0.000 1.127 232 G CA 1.229 46.287 45.100 -0.070 0.000 0.766 232 G HN 0.649 nan 8.290 nan 0.000 0.552 233 R N 0.137 120.603 120.500 -0.057 0.000 2.090 233 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 233 R C 0.787 177.070 176.300 -0.028 0.000 1.110 233 R CA 0.585 56.660 56.100 -0.042 0.000 0.973 233 R CB -0.104 30.183 30.300 -0.021 0.000 0.869 233 R HN 0.088 nan 8.270 nan 0.000 0.440 234 K N 1.292 121.676 120.400 -0.027 0.000 2.166 234 K HA 0.090 4.410 4.320 -0.000 0.000 0.273 234 K C -1.252 175.340 176.600 -0.012 0.000 1.095 234 K CA -0.020 56.263 56.287 -0.007 0.000 0.985 234 K CB 0.495 32.989 32.500 -0.009 0.000 1.172 234 K HN 0.024 nan 8.250 nan 0.000 0.401 235 V N 2.593 122.523 119.914 0.027 0.000 3.206 235 V HA 0.840 4.960 4.120 -0.000 0.000 0.305 235 V C 0.105 176.298 176.094 0.166 0.000 1.257 235 V CA 0.492 62.801 62.300 0.015 0.000 1.057 235 V CB 1.405 33.135 31.823 -0.154 0.000 1.075 235 V HN 0.946 nan 8.190 nan 0.000 0.443 236 G N 2.323 111.220 108.800 0.163 0.000 2.498 236 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.245 236 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.245 236 G C -0.920 174.082 174.900 0.169 0.000 1.204 236 G CA -0.158 45.147 45.100 0.340 0.000 0.933 236 G HN 1.199 nan 8.290 nan 0.000 0.574 237 L N 1.256 122.569 121.223 0.151 0.000 2.283 237 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 237 L C 0.674 177.587 176.870 0.071 0.000 1.073 237 L CA -0.438 54.458 54.840 0.092 0.000 0.822 237 L CB 0.541 42.646 42.059 0.077 0.000 1.186 237 L HN 0.395 nan 8.230 nan 0.000 0.436 238 I N 3.563 124.166 120.570 0.054 0.000 2.396 238 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 238 I C 1.279 177.415 176.117 0.031 0.000 1.056 238 I CA -0.232 61.092 61.300 0.040 0.000 1.365 238 I CB 0.470 38.488 38.000 0.030 0.000 1.407 238 I HN 0.786 nan 8.210 nan 0.000 0.509 239 A N 5.022 127.858 122.820 0.028 0.000 2.596 239 A HA -0.121 4.199 4.320 -0.000 0.000 0.300 239 A C 0.938 178.536 177.584 0.022 0.000 1.495 239 A CA 0.756 52.806 52.037 0.021 0.000 0.769 239 A CB -1.720 17.289 19.000 0.016 0.000 1.047 239 A HN 1.148 nan 8.150 nan 0.000 0.436 240 A N 0.233 123.069 122.820 0.027 0.000 2.511 240 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 240 A C 1.454 179.050 177.584 0.021 0.000 1.069 240 A CA 0.441 52.494 52.037 0.026 0.000 0.763 240 A CB 0.107 19.126 19.000 0.032 0.000 1.001 240 A HN 1.245 nan 8.150 nan 0.000 0.498 241 R N 2.135 122.646 120.500 0.018 0.000 2.075 241 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 241 R C 0.697 177.007 176.300 0.015 0.000 1.126 241 R CA 1.361 57.470 56.100 0.015 0.000 0.963 241 R CB -0.211 30.097 30.300 0.013 0.000 0.858 241 R HN 0.846 nan 8.270 nan 0.000 0.435 242 R N -0.787 119.724 120.500 0.018 0.000 2.747 242 R HA 0.479 4.819 4.340 -0.000 0.000 0.272 242 R C -1.544 174.769 176.300 0.021 0.000 1.032 242 R CA -0.944 55.166 56.100 0.018 0.000 0.896 242 R CB 1.396 31.705 30.300 0.015 0.000 1.253 242 R HN -0.072 nan 8.270 nan 0.000 0.461 243 T N -0.890 113.676 114.554 0.021 0.000 2.841 243 T HA 0.802 5.152 4.350 -0.000 0.000 0.296 243 T C -0.685 174.028 174.700 0.022 0.000 1.166 243 T CA -0.110 62.005 62.100 0.025 0.000 1.007 243 T CB 1.731 70.615 68.868 0.028 0.000 1.253 243 T HN 1.209 nan 8.240 nan 0.000 0.511 244 G N 0.823 109.638 108.800 0.025 0.000 3.067 244 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 244 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 244 G C 0.078 174.991 174.900 0.022 0.000 1.119 244 G CA -0.660 44.453 45.100 0.022 0.000 0.790 244 G HN 0.637 nan 8.290 nan 0.000 0.605 245 R N 0.323 120.836 120.500 0.022 0.000 2.073 245 R HA 0.205 4.545 4.340 -0.000 0.000 0.234 245 R C 1.730 178.041 176.300 0.018 0.000 1.134 245 R CA 1.477 57.590 56.100 0.021 0.000 0.952 245 R CB -0.225 30.087 30.300 0.021 0.000 0.850 245 R HN 0.592 nan 8.270 nan 0.000 0.433 246 L N 0.000 121.233 121.223 0.016 0.000 2.949 246 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 246 L CA 0.000 54.848 54.840 0.014 0.000 0.813 246 L CB 0.000 42.066 42.059 0.012 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502