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 3crf_1_A DATA FIRST_RESID 22 DATA SEQUENCE DLTVSLIPVS GLKAGKNAPS AKIAKLVVNS TTLKEFGVRG ISNNVVDSTG DATA SEQUENCE TAWRVAGKNT GKEIGVGLSS DSLRRSDSTE KWNGVNWMTF NSNDTLDIVL DATA SEQUENCE TGPAQNVTAD TYPITLDVVG YQP 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.289 176.300 -0.018 0.000 2.045 22 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 22 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 23 L N 0.419 121.627 121.223 -0.025 0.000 2.388 23 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 23 L C -0.376 176.464 176.870 -0.049 0.000 0.998 23 L CA -0.839 53.976 54.840 -0.042 0.000 0.817 23 L CB 2.385 44.410 42.059 -0.058 0.000 1.338 23 L HN 0.531 nan 8.230 nan 0.000 0.414 24 T N -0.452 114.065 114.554 -0.061 0.000 2.772 24 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 24 T C -0.572 174.076 174.700 -0.087 0.000 0.994 24 T CA -0.684 61.381 62.100 -0.058 0.000 0.951 24 T CB 1.331 70.175 68.868 -0.039 0.000 0.933 24 T HN 0.184 nan 8.240 nan 0.000 0.447 25 V N 3.249 123.115 119.914 -0.080 0.000 2.495 25 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 25 V C -0.038 176.018 176.094 -0.063 0.000 1.031 25 V CA -0.736 61.503 62.300 -0.101 0.000 0.871 25 V CB 1.845 33.608 31.823 -0.100 0.000 0.988 25 V HN 1.076 nan 8.190 nan 0.000 0.432 26 S N 4.843 120.505 115.700 -0.065 0.000 2.500 26 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 26 S C -1.005 173.577 174.600 -0.029 0.000 1.092 26 S CA -0.480 57.698 58.200 -0.036 0.000 1.030 26 S CB 1.792 64.974 63.200 -0.030 0.000 1.031 26 S HN 0.556 nan 8.310 nan 0.000 0.483 27 L N 3.884 125.102 121.223 -0.009 0.000 2.372 27 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 27 L C -1.640 175.238 176.870 0.013 0.000 0.989 27 L CA -0.357 54.487 54.840 0.007 0.000 0.841 27 L CB 0.700 42.773 42.059 0.024 0.000 1.225 27 L HN 0.651 nan 8.230 nan 0.000 0.414 28 I N 7.201 127.777 120.570 0.011 0.000 2.354 28 I HA 0.411 4.581 4.170 -0.000 0.000 0.286 28 I C -2.084 174.041 176.117 0.013 0.000 1.007 28 I CA -1.752 59.554 61.300 0.010 0.000 1.167 28 I CB 1.457 39.459 38.000 0.004 0.000 1.320 28 I HN 0.467 nan 8.210 nan 0.000 0.458 29 P HA 0.064 nan 4.420 nan 0.000 0.268 29 P C -0.322 176.984 177.300 0.010 0.000 1.205 29 P CA -0.189 62.922 63.100 0.018 0.000 0.771 29 P CB 0.576 32.292 31.700 0.026 0.000 0.858 30 V N 2.886 122.802 119.914 0.003 0.000 2.614 30 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 30 V C 0.964 177.060 176.094 0.003 0.000 1.049 30 V CA 0.143 62.443 62.300 -0.001 0.000 1.038 30 V CB 0.723 32.541 31.823 -0.010 0.000 0.980 30 V HN 0.723 nan 8.190 nan 0.000 0.481 31 S N 2.825 118.527 115.700 0.004 0.000 2.707 31 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 31 S C 1.074 175.677 174.600 0.005 0.000 1.179 31 S CA 0.023 58.227 58.200 0.007 0.000 0.992 31 S CB 1.304 64.508 63.200 0.007 0.000 1.030 31 S HN 2.164 nan 8.310 nan 0.000 0.554 32 G N -0.039 108.766 108.800 0.009 0.000 2.258 32 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.274 32 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.274 32 G C -0.065 174.838 174.900 0.005 0.000 1.021 32 G CA 0.567 45.672 45.100 0.007 0.000 0.798 32 G HN 0.746 nan 8.290 nan 0.000 0.507 33 L N -0.738 120.488 121.223 0.006 0.000 2.473 33 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 33 L C 0.748 177.621 176.870 0.005 0.000 1.215 33 L CA -0.094 54.745 54.840 -0.001 0.000 0.823 33 L CB 0.471 42.524 42.059 -0.010 0.000 1.099 33 L HN -0.051 nan 8.230 nan 0.000 0.483 34 K N 0.997 121.396 120.400 -0.003 0.000 2.340 34 K HA 0.703 5.023 4.320 -0.000 0.000 0.244 34 K C -0.519 176.083 176.600 0.004 0.000 0.973 34 K CA -0.674 55.615 56.287 0.004 0.000 0.828 34 K CB 2.051 34.550 32.500 -0.002 0.000 1.226 34 K HN 0.625 nan 8.250 nan 0.000 0.437 35 A N 0.393 123.223 122.820 0.015 0.000 2.259 35 A HA 0.730 5.050 4.320 -0.000 0.000 0.278 35 A C 0.666 178.255 177.584 0.008 0.000 1.107 35 A CA 0.687 52.737 52.037 0.022 0.000 0.828 35 A CB -0.217 18.805 19.000 0.036 0.000 1.111 35 A HN 0.819 nan 8.150 nan 0.000 0.498 36 G N -0.229 108.577 108.800 0.010 0.000 2.562 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.250 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.250 36 G C -0.200 174.693 174.900 -0.012 0.000 1.269 36 G CA 0.194 45.295 45.100 0.002 0.000 0.919 36 G HN 0.970 nan 8.290 nan 0.000 0.574 37 K N 1.634 122.027 120.400 -0.012 0.000 2.402 37 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 37 K C 0.586 177.170 176.600 -0.026 0.000 1.082 37 K CA 0.358 56.633 56.287 -0.019 0.000 1.080 37 K CB -0.091 32.400 32.500 -0.015 0.000 0.899 37 K HN 0.449 nan 8.250 nan 0.000 0.469 38 N N 0.941 119.618 118.700 -0.038 0.000 2.485 38 N HA 0.302 5.042 4.740 -0.000 0.000 0.280 38 N C -0.619 174.866 175.510 -0.043 0.000 1.205 38 N CA -0.652 52.373 53.050 -0.043 0.000 0.959 38 N CB 1.376 39.825 38.487 -0.062 0.000 1.206 38 N HN 0.502 nan 8.380 nan 0.000 0.545 39 A N 1.497 124.293 122.820 -0.041 0.000 2.477 39 A HA 0.259 4.579 4.320 -0.000 0.000 0.246 39 A C -2.157 175.400 177.584 -0.045 0.000 1.078 39 A CA -0.738 51.276 52.037 -0.037 0.000 0.770 39 A CB -0.459 18.521 19.000 -0.032 0.000 1.011 39 A HN 0.372 nan 8.150 nan 0.000 0.494 40 P HA 0.070 nan 4.420 nan 0.000 0.265 40 P C 0.500 177.770 177.300 -0.050 0.000 1.187 40 P CA 0.922 63.994 63.100 -0.046 0.000 0.766 40 P CB 0.423 32.102 31.700 -0.035 0.000 0.820 41 S N -0.770 114.893 115.700 -0.061 0.000 3.445 41 S HA -0.233 4.237 4.470 -0.000 0.000 0.319 41 S C 0.682 175.246 174.600 -0.060 0.000 1.209 41 S CA 0.818 58.981 58.200 -0.061 0.000 0.934 41 S CB -1.970 61.203 63.200 -0.044 0.000 0.999 41 S HN 0.903 nan 8.310 nan 0.000 0.582 42 A N 1.066 123.847 122.820 -0.065 0.000 2.565 42 A HA 0.276 4.596 4.320 -0.000 0.000 0.237 42 A C 0.575 178.120 177.584 -0.064 0.000 1.053 42 A CA 0.527 52.529 52.037 -0.059 0.000 0.755 42 A CB 0.189 19.151 19.000 -0.063 0.000 0.980 42 A HN 0.484 nan 8.150 nan 0.000 0.506 43 K N 1.349 121.720 120.400 -0.049 0.000 2.350 43 K HA 0.292 4.612 4.320 -0.000 0.000 0.279 43 K C 0.781 177.351 176.600 -0.050 0.000 1.027 43 K CA 0.382 56.641 56.287 -0.047 0.000 0.969 43 K CB 0.547 33.029 32.500 -0.030 0.000 0.954 43 K HN 0.718 nan 8.250 nan 0.000 0.474 44 I N -1.719 118.817 120.570 -0.056 0.000 4.456 44 I HA 0.373 4.543 4.170 -0.000 0.000 0.329 44 I C 0.110 176.211 176.117 -0.026 0.000 1.313 44 I CA -0.343 60.926 61.300 -0.052 0.000 1.205 44 I CB 1.034 38.982 38.000 -0.086 0.000 1.179 44 I HN 0.384 nan 8.210 nan 0.000 0.419 45 A N 1.343 124.152 122.820 -0.019 0.000 2.604 45 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 45 A C -1.416 176.169 177.584 0.002 0.000 1.067 45 A CA -0.642 51.396 52.037 0.002 0.000 0.683 45 A CB 1.600 20.614 19.000 0.023 0.000 1.281 45 A HN 0.185 nan 8.150 nan 0.000 0.407 46 K N 1.036 121.439 120.400 0.005 0.000 2.274 46 K HA 0.641 4.961 4.320 -0.000 0.000 0.262 46 K C -1.413 175.187 176.600 0.001 0.000 0.961 46 K CA -0.554 55.733 56.287 0.001 0.000 0.833 46 K CB 1.289 33.788 32.500 -0.001 0.000 1.102 46 K HN 0.682 nan 8.250 nan 0.000 0.436 47 L N 5.411 126.633 121.223 -0.002 0.000 2.275 47 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 47 L C -1.499 175.345 176.870 -0.043 0.000 1.046 47 L CA -0.321 54.508 54.840 -0.018 0.000 0.805 47 L CB 1.566 43.622 42.059 -0.005 0.000 1.193 47 L HN 0.436 nan 8.230 nan 0.000 0.426 48 V N 5.967 125.839 119.914 -0.070 0.000 2.444 48 V HA 0.528 4.648 4.120 -0.000 0.000 0.294 48 V C -0.559 175.438 176.094 -0.162 0.000 1.022 48 V CA -0.650 61.602 62.300 -0.081 0.000 0.850 48 V CB 1.695 33.490 31.823 -0.047 0.000 0.992 48 V HN 0.519 nan 8.190 nan 0.000 0.426 49 V N 4.958 124.731 119.914 -0.235 0.000 2.407 49 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 49 V C -0.278 175.709 176.094 -0.178 0.000 1.018 49 V CA -0.642 61.436 62.300 -0.370 0.000 0.842 49 V CB 1.621 32.820 31.823 -1.039 0.000 0.996 49 V HN 0.959 nan 8.190 nan 0.000 0.426 50 N N 2.244 120.875 118.700 -0.115 0.000 2.335 50 N HA 0.790 5.530 4.740 -0.000 0.000 0.304 50 N C -0.967 174.524 175.510 -0.031 0.000 1.135 50 N CA -0.449 52.574 53.050 -0.044 0.000 0.817 50 N CB 2.073 40.542 38.487 -0.030 0.000 1.294 50 N HN 0.631 nan 8.380 nan 0.000 0.497 51 S N -0.965 114.735 115.700 0.000 0.000 2.535 51 S HA 0.276 4.746 4.470 -0.000 0.000 0.272 51 S C 0.145 174.751 174.600 0.010 0.000 1.149 51 S CA -0.649 57.554 58.200 0.004 0.000 0.888 51 S CB 1.010 64.221 63.200 0.019 0.000 1.110 51 S HN 0.662 nan 8.310 nan 0.000 0.463 52 T N -0.256 114.300 114.554 0.003 0.000 3.065 52 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 52 T C 1.326 176.026 174.700 0.000 0.000 1.099 52 T CA 1.117 63.218 62.100 0.002 0.000 1.063 52 T CB -0.303 68.564 68.868 -0.002 0.000 0.948 52 T HN 0.709 nan 8.240 nan 0.000 0.506 53 T N -0.567 113.986 114.554 -0.002 0.000 2.989 53 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 53 T C 0.395 175.088 174.700 -0.011 0.000 0.981 53 T CA -0.424 61.671 62.100 -0.009 0.000 0.980 53 T CB -0.172 68.686 68.868 -0.016 0.000 1.133 53 T HN 0.275 nan 8.240 nan 0.000 0.489 54 L N 1.866 123.089 121.223 0.001 0.000 2.295 54 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 54 L C 1.102 177.996 176.870 0.040 0.000 1.035 54 L CA -1.081 53.763 54.840 0.006 0.000 0.806 54 L CB 1.700 43.768 42.059 0.014 0.000 1.214 54 L HN -0.146 nan 8.230 nan 0.000 0.426 55 K N 1.490 121.906 120.400 0.028 0.000 2.228 55 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 55 K C 0.045 176.709 176.600 0.108 0.000 1.051 55 K CA 0.844 57.162 56.287 0.052 0.000 0.960 55 K CB 0.332 32.843 32.500 0.018 0.000 0.743 55 K HN 0.627 nan 8.250 nan 0.000 0.458 56 E N -0.883 119.400 120.200 0.137 0.000 2.429 56 E HA 0.401 4.751 4.350 -0.000 0.000 0.276 56 E C -1.122 175.651 176.600 0.289 0.000 0.953 56 E CA -0.884 55.629 56.400 0.188 0.000 0.787 56 E CB 2.041 31.847 29.700 0.177 0.000 1.307 56 E HN -0.065 nan 8.360 nan 0.000 0.458 57 F N -1.653 118.391 119.950 0.155 0.000 2.626 57 F HA 0.825 5.352 4.527 0.000 0.000 0.311 57 F C -0.363 175.549 175.800 0.187 0.000 1.088 57 F CA -0.893 57.186 58.000 0.131 0.000 0.949 57 F CB 1.304 40.369 39.000 0.110 0.000 1.322 57 F HN 0.430 nan 8.300 nan 0.000 0.461 58 G N 0.676 109.628 108.800 0.253 0.000 2.432 58 G HA2 0.626 4.586 3.960 -0.000 0.000 0.331 58 G HA3 0.626 4.586 3.960 -0.000 0.000 0.331 58 G C -2.028 173.272 174.900 0.668 0.000 1.170 58 G CA -1.171 44.131 45.100 0.337 0.000 0.943 58 G HN 1.117 nan 8.290 nan 0.000 0.483 59 V N 1.483 121.822 119.914 0.708 0.000 2.808 59 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 59 V C -0.970 175.304 176.094 0.300 0.000 1.099 59 V CA -0.988 61.656 62.300 0.573 0.000 0.920 59 V CB 2.043 34.146 31.823 0.467 0.000 1.014 59 V HN 0.870 nan 8.190 nan 0.000 0.425 60 R N 3.579 124.127 120.500 0.079 0.000 2.673 60 R HA 0.644 4.984 4.340 -0.000 0.000 0.281 60 R C -0.054 175.998 176.300 -0.413 0.000 0.991 60 R CA -0.368 55.572 56.100 -0.268 0.000 0.896 60 R CB 2.260 32.185 30.300 -0.626 0.000 1.201 60 R HN 0.956 nan 8.270 nan 0.000 0.457 61 G N 2.621 110.922 108.800 -0.833 0.000 2.467 61 G HA2 0.366 4.326 3.960 -0.000 0.000 0.257 61 G HA3 0.366 4.326 3.960 -0.000 0.000 0.257 61 G C -0.273 173.972 174.900 -1.092 0.000 1.227 61 G CA -0.289 43.729 45.100 -1.804 0.000 0.835 61 G HN 0.280 nan 8.290 nan 0.000 0.556 62 I N 1.731 121.781 120.570 -0.866 0.000 2.410 62 I HA 0.476 4.646 4.170 -0.000 0.000 0.286 62 I C 0.304 176.220 176.117 -0.334 0.000 1.009 62 I CA -0.478 60.559 61.300 -0.438 0.000 1.111 62 I CB 0.708 38.572 38.000 -0.227 0.000 1.262 62 I HN 0.695 nan 8.210 nan 0.000 0.443 63 S N 4.896 120.477 115.700 -0.198 0.000 2.800 63 S HA 0.426 4.896 4.470 -0.000 0.000 0.293 63 S C 0.028 174.632 174.600 0.007 0.000 1.209 63 S CA -0.700 57.488 58.200 -0.020 0.000 0.884 63 S CB 1.614 64.911 63.200 0.163 0.000 1.244 63 S HN 0.450 nan 8.310 nan 0.000 0.540 64 N N 1.233 119.963 118.700 0.051 0.000 2.398 64 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 64 N C -0.371 175.167 175.510 0.046 0.000 1.122 64 N CA 0.283 53.355 53.050 0.037 0.000 0.866 64 N CB -0.480 38.030 38.487 0.039 0.000 0.970 64 N HN 0.709 nan 8.380 nan 0.000 0.462 65 N N 0.246 118.992 118.700 0.075 0.000 2.839 65 N HA 0.093 4.833 4.740 -0.000 0.000 0.230 65 N C -1.728 173.859 175.510 0.128 0.000 1.388 65 N CA -0.085 53.014 53.050 0.082 0.000 0.747 65 N CB 0.868 39.404 38.487 0.081 0.000 1.411 65 N HN -0.310 nan 8.380 nan 0.000 0.556 66 V N 2.578 122.543 119.914 0.087 0.000 2.465 66 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 66 V C 1.324 177.469 176.094 0.086 0.000 1.045 66 V CA -0.325 62.042 62.300 0.112 0.000 0.938 66 V CB 1.410 33.236 31.823 0.004 0.000 0.986 66 V HN 0.528 nan 8.190 nan 0.000 0.467 67 V N 0.053 120.036 119.914 0.114 0.000 3.528 67 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 67 V C 0.036 176.159 176.094 0.048 0.000 1.404 67 V CA 0.226 62.566 62.300 0.068 0.000 1.065 67 V CB 0.042 31.901 31.823 0.060 0.000 0.904 67 V HN 0.884 nan 8.190 nan 0.000 0.435 68 D N -0.921 119.509 120.400 0.052 0.000 2.579 68 D HA 0.331 4.971 4.640 -0.000 0.000 0.257 68 D C 0.934 177.236 176.300 0.003 0.000 1.176 68 D CA 0.192 54.208 54.000 0.028 0.000 0.914 68 D CB 1.279 42.101 40.800 0.036 0.000 1.431 68 D HN 0.045 nan 8.370 nan 0.000 0.454 69 S N -1.345 114.350 115.700 -0.008 0.000 2.515 69 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 69 S C 1.293 175.861 174.600 -0.055 0.000 0.987 69 S CA 1.199 59.382 58.200 -0.028 0.000 0.936 69 S CB -0.971 62.218 63.200 -0.018 0.000 0.766 69 S HN 0.697 nan 8.310 nan 0.000 0.528 70 T N -3.317 111.210 114.554 -0.045 0.000 3.054 70 T HA 0.510 4.860 4.350 -0.000 0.000 0.255 70 T C 1.437 176.065 174.700 -0.119 0.000 1.035 70 T CA 0.316 62.369 62.100 -0.078 0.000 0.941 70 T CB -0.127 68.730 68.868 -0.019 0.000 1.026 70 T HN 1.027 nan 8.240 nan 0.000 0.533 71 G N 2.171 110.923 108.800 -0.081 0.000 2.225 71 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 71 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 71 G C 0.702 175.633 174.900 0.053 0.000 1.024 71 G CA 0.772 45.821 45.100 -0.085 0.000 0.784 71 G HN 0.966 nan 8.290 nan 0.000 0.507 72 T N -3.747 110.907 114.554 0.165 0.000 3.069 72 T HA 0.692 5.042 4.350 -0.000 0.000 0.252 72 T C 0.751 175.678 174.700 0.378 0.000 1.053 72 T CA 1.130 63.414 62.100 0.307 0.000 0.964 72 T CB 0.927 69.923 68.868 0.214 0.000 1.005 72 T HN 1.717 nan 8.240 nan 0.000 0.532 73 A N 0.984 124.026 122.820 0.370 0.000 2.486 73 A HA 0.763 5.083 4.320 -0.000 0.000 0.300 73 A C -1.384 176.432 177.584 0.385 0.000 1.048 73 A CA -1.351 50.815 52.037 0.215 0.000 0.696 73 A CB 1.366 20.401 19.000 0.057 0.000 1.278 73 A HN 0.692 nan 8.150 nan 0.000 0.405 74 W N 0.777 122.068 121.300 -0.014 0.000 2.959 74 W HA 0.795 5.455 4.660 -0.000 0.000 0.358 74 W C -1.148 175.368 176.519 -0.006 0.000 1.228 74 W CA -0.933 56.405 57.345 -0.012 0.000 1.183 74 W CB 0.773 30.226 29.460 -0.012 0.000 1.467 74 W HN 0.678 nan 8.180 nan 0.000 0.578 75 R N 1.268 121.880 120.500 0.186 0.000 2.778 75 R HA 0.803 5.143 4.340 -0.000 0.000 0.277 75 R C -0.526 175.868 176.300 0.156 0.000 0.977 75 R CA -1.026 55.109 56.100 0.059 0.000 0.950 75 R CB 2.245 32.578 30.300 0.054 0.000 1.165 75 R HN 0.607 nan 8.270 nan 0.000 0.474 76 V N -2.199 117.773 119.914 0.098 0.000 3.182 76 V HA 1.007 5.127 4.120 -0.000 0.000 0.308 76 V C -1.147 175.076 176.094 0.215 0.000 1.240 76 V CA -0.978 61.429 62.300 0.178 0.000 1.063 76 V CB 1.963 33.913 31.823 0.211 0.000 1.076 76 V HN 0.909 nan 8.190 nan 0.000 0.446 77 A N 0.042 123.010 122.820 0.247 0.000 2.556 77 A HA 0.910 5.230 4.320 -0.000 0.000 0.294 77 A C 0.186 177.750 177.584 -0.032 0.000 1.091 77 A CA -0.377 51.797 52.037 0.229 0.000 0.704 77 A CB 1.338 20.397 19.000 0.099 0.000 1.300 77 A HN 2.344 nan 8.150 nan 0.000 0.406 78 G N 0.788 109.408 108.800 -0.299 0.000 2.255 78 G HA2 0.284 4.244 3.960 -0.000 0.000 0.267 78 G HA3 0.284 4.244 3.960 -0.000 0.000 0.267 78 G C 0.541 175.208 174.900 -0.388 0.000 1.177 78 G CA 0.032 44.650 45.100 -0.802 0.000 1.027 78 G HN 0.821 nan 8.290 nan 0.000 0.437 79 K N 2.212 122.399 120.400 -0.354 0.000 2.113 79 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 79 K C 1.963 178.487 176.600 -0.126 0.000 1.047 79 K CA 1.594 57.780 56.287 -0.169 0.000 0.928 79 K CB 0.058 32.485 32.500 -0.122 0.000 0.716 79 K HN 0.519 nan 8.250 nan 0.000 0.446 80 N N -0.242 118.373 118.700 -0.141 0.000 2.305 80 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 80 N C 1.858 177.322 175.510 -0.076 0.000 1.019 80 N CA 1.659 54.656 53.050 -0.089 0.000 0.869 80 N CB 0.078 38.519 38.487 -0.077 0.000 1.000 80 N HN 0.305 nan 8.380 nan 0.000 0.431 81 T N -2.396 112.100 114.554 -0.096 0.000 3.065 81 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 81 T C 1.293 175.966 174.700 -0.045 0.000 1.099 81 T CA 0.570 62.635 62.100 -0.058 0.000 1.063 81 T CB 0.118 68.959 68.868 -0.045 0.000 0.948 81 T HN 0.257 nan 8.240 nan 0.000 0.506 82 G N 1.951 110.714 108.800 -0.063 0.000 2.295 82 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 82 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 82 G C -0.299 174.601 174.900 0.000 0.000 1.055 82 G CA 0.220 45.302 45.100 -0.030 0.000 0.922 82 G HN 0.726 nan 8.290 nan 0.000 0.503 83 K N -0.296 120.115 120.400 0.017 0.000 2.375 83 K HA 0.531 4.851 4.320 -0.000 0.000 0.249 83 K C -0.086 176.595 176.600 0.134 0.000 0.942 83 K CA -0.938 55.387 56.287 0.064 0.000 0.806 83 K CB 2.243 34.780 32.500 0.062 0.000 1.227 83 K HN 0.313 nan 8.250 nan 0.000 0.430 84 E N 1.923 122.188 120.200 0.109 0.000 2.318 84 E HA 0.438 4.788 4.350 -0.000 0.000 0.265 84 E C -0.214 176.438 176.600 0.087 0.000 1.069 84 E CA -0.679 55.789 56.400 0.115 0.000 0.893 84 E CB 1.252 30.989 29.700 0.062 0.000 1.076 84 E HN 0.453 nan 8.360 nan 0.000 0.414 85 I N -2.746 117.844 120.570 0.033 0.000 2.769 85 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 85 I C -0.121 175.923 176.117 -0.122 0.000 1.128 85 I CA -1.232 60.010 61.300 -0.096 0.000 1.031 85 I CB 2.062 39.893 38.000 -0.281 0.000 1.235 85 I HN 0.473 nan 8.210 nan 0.000 0.423 86 G N 4.270 112.983 108.800 -0.145 0.000 2.339 86 G HA2 0.565 4.525 3.960 -0.000 0.000 0.287 86 G HA3 0.565 4.525 3.960 -0.000 0.000 0.287 86 G C -0.351 174.381 174.900 -0.280 0.000 1.163 86 G CA -0.413 44.581 45.100 -0.178 0.000 0.872 86 G HN 0.940 nan 8.290 nan 0.000 0.464 87 V N 0.621 120.262 119.914 -0.454 0.000 3.102 87 V HA 1.091 5.211 4.120 -0.000 0.000 0.312 87 V C 0.278 175.865 176.094 -0.845 0.000 1.135 87 V CA -0.213 61.712 62.300 -0.624 0.000 1.022 87 V CB 1.619 33.008 31.823 -0.723 0.000 1.056 87 V HN 1.667 nan 8.190 nan 0.000 0.436 88 G N 0.476 108.848 108.800 -0.715 0.000 2.322 88 G HA2 0.420 4.380 3.960 -0.000 0.000 0.295 88 G HA3 0.420 4.380 3.960 -0.000 0.000 0.295 88 G C -1.487 173.289 174.900 -0.206 0.000 1.369 88 G CA -1.019 43.762 45.100 -0.533 0.000 0.821 88 G HN 1.001 nan 8.290 nan 0.000 0.536 89 L N 1.504 122.725 121.223 -0.004 0.000 2.485 89 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 89 L C 1.627 178.495 176.870 -0.003 0.000 1.207 89 L CA -0.257 54.598 54.840 0.026 0.000 0.855 89 L CB 0.918 43.032 42.059 0.091 0.000 1.114 89 L HN 0.785 nan 8.230 nan 0.000 0.485 90 S N 1.250 116.945 115.700 -0.009 0.000 2.584 90 S HA 0.055 4.525 4.470 -0.000 0.000 0.270 90 S C 1.133 175.745 174.600 0.020 0.000 1.346 90 S CA -0.420 57.775 58.200 -0.008 0.000 1.018 90 S CB 1.314 64.508 63.200 -0.009 0.000 0.899 90 S HN 0.617 nan 8.310 nan 0.000 0.542 91 S N 1.276 116.984 115.700 0.014 0.000 2.382 91 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 91 S C 1.371 175.995 174.600 0.040 0.000 1.027 91 S CA 1.465 59.680 58.200 0.026 0.000 0.991 91 S CB -0.651 62.557 63.200 0.012 0.000 0.823 91 S HN 0.798 nan 8.310 nan 0.000 0.469 92 D N 1.383 121.803 120.400 0.033 0.000 2.097 92 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 92 D C 2.197 178.540 176.300 0.071 0.000 0.989 92 D CA 1.073 55.099 54.000 0.042 0.000 0.827 92 D CB -0.554 40.264 40.800 0.030 0.000 0.966 92 D HN 0.254 nan 8.370 nan 0.000 0.456 93 S N 0.398 116.140 115.700 0.070 0.000 2.368 93 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 93 S C 2.226 176.970 174.600 0.239 0.000 1.030 93 S CA 0.542 58.803 58.200 0.100 0.000 0.999 93 S CB -0.293 62.918 63.200 0.018 0.000 0.844 93 S HN 0.237 nan 8.310 nan 0.000 0.459 94 L N 0.922 122.263 121.223 0.198 0.000 2.042 94 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 94 L C 2.536 179.500 176.870 0.158 0.000 1.076 94 L CA 1.282 56.262 54.840 0.233 0.000 0.749 94 L CB -0.434 41.705 42.059 0.134 0.000 0.893 94 L HN 0.214 nan 8.230 nan 0.000 0.432 95 R N -0.219 120.345 120.500 0.107 0.000 2.280 95 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 95 R C 1.965 178.302 176.300 0.062 0.000 1.043 95 R CA 0.465 56.601 56.100 0.060 0.000 1.006 95 R CB -0.084 30.241 30.300 0.042 0.000 0.885 95 R HN 0.384 nan 8.270 nan 0.000 0.467 96 R N 0.712 121.291 120.500 0.132 0.000 2.310 96 R HA 0.035 4.375 4.340 -0.000 0.000 0.202 96 R C 0.583 176.925 176.300 0.071 0.000 0.933 96 R CA 0.143 56.327 56.100 0.139 0.000 1.054 96 R CB 0.278 30.709 30.300 0.217 0.000 0.985 96 R HN 0.081 nan 8.270 nan 0.000 0.489 97 S N 0.706 116.339 115.700 -0.111 0.000 2.558 97 S HA -0.036 4.434 4.470 -0.000 0.000 0.288 97 S C 0.392 174.767 174.600 -0.376 0.000 1.318 97 S CA -0.438 57.358 58.200 -0.672 0.000 1.056 97 S CB 0.946 63.704 63.200 -0.737 0.000 0.853 97 S HN 0.040 nan 8.310 nan 0.000 0.505 98 D N 1.202 121.354 120.400 -0.414 0.000 2.194 98 D HA 0.117 4.757 4.640 -0.000 0.000 0.204 98 D C 0.865 177.045 176.300 -0.201 0.000 0.964 98 D CA 1.485 55.353 54.000 -0.220 0.000 0.846 98 D CB 0.058 40.761 40.800 -0.162 0.000 0.962 98 D HN 0.818 nan 8.370 nan 0.000 0.490 99 S N -2.207 113.324 115.700 -0.281 0.000 2.656 99 S HA 0.327 4.797 4.470 -0.000 0.000 0.265 99 S C -1.122 173.326 174.600 -0.253 0.000 1.110 99 S CA -0.963 57.110 58.200 -0.211 0.000 0.821 99 S CB 1.579 64.686 63.200 -0.154 0.000 1.099 99 S HN -0.153 nan 8.310 nan 0.000 0.471 100 T N 2.145 116.597 114.554 -0.169 0.000 2.770 100 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 100 T C -0.923 173.711 174.700 -0.109 0.000 0.988 100 T CA -0.588 61.432 62.100 -0.134 0.000 0.957 100 T CB 1.129 69.950 68.868 -0.078 0.000 0.930 100 T HN 0.539 nan 8.240 nan 0.000 0.443 101 E N 2.161 122.281 120.200 -0.134 0.000 2.264 101 E HA 0.524 4.874 4.350 -0.000 0.000 0.260 101 E C -0.437 176.192 176.600 0.048 0.000 0.961 101 E CA -0.916 55.417 56.400 -0.111 0.000 0.834 101 E CB 1.944 31.418 29.700 -0.377 0.000 1.230 101 E HN 0.408 nan 8.360 nan 0.000 0.412 102 K N 0.767 121.227 120.400 0.100 0.000 2.345 102 K HA 0.292 4.612 4.320 -0.000 0.000 0.255 102 K C -1.124 175.657 176.600 0.301 0.000 0.934 102 K CA -0.755 55.657 56.287 0.208 0.000 0.801 102 K CB 1.740 34.327 32.500 0.144 0.000 1.137 102 K HN 0.350 nan 8.250 nan 0.000 0.424 103 W N 4.924 126.326 121.300 0.169 0.000 2.296 103 W HA 0.229 4.889 4.660 -0.000 0.000 0.316 103 W C -0.447 176.144 176.519 0.118 0.000 1.022 103 W CA -1.140 56.271 57.345 0.110 0.000 1.324 103 W CB -0.172 29.315 29.460 0.046 0.000 1.227 103 W HN 0.662 nan 8.180 nan 0.000 0.409 104 N N 3.955 122.837 118.700 0.302 0.000 2.707 104 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 104 N C 1.061 176.629 175.510 0.096 0.000 0.998 104 N CA 2.087 55.212 53.050 0.125 0.000 0.751 104 N CB -1.217 37.273 38.487 0.006 0.000 0.920 104 N HN 1.062 nan 8.380 nan 0.000 0.539 105 G N -2.884 105.995 108.800 0.131 0.000 2.199 105 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 105 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 105 G C 0.036 175.000 174.900 0.106 0.000 0.982 105 G CA 0.261 45.419 45.100 0.096 0.000 0.632 105 G HN 0.449 nan 8.290 nan 0.000 0.529 106 V N 2.338 122.354 119.914 0.171 0.000 2.407 106 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 106 V C 0.254 176.493 176.094 0.242 0.000 1.037 106 V CA -1.227 61.170 62.300 0.162 0.000 0.900 106 V CB 1.422 33.362 31.823 0.195 0.000 0.983 106 V HN 0.331 nan 8.190 nan 0.000 0.459 107 N N 3.920 122.661 118.700 0.069 0.000 2.483 107 N HA 0.165 4.905 4.740 -0.000 0.000 0.264 107 N C -1.059 174.435 175.510 -0.028 0.000 1.197 107 N CA 0.163 53.246 53.050 0.056 0.000 0.927 107 N CB 0.661 39.134 38.487 -0.023 0.000 1.065 107 N HN 0.642 nan 8.380 nan 0.000 0.461 108 W N 2.309 123.613 121.300 0.007 0.000 2.647 108 W HA 0.392 5.052 4.660 -0.000 0.000 0.328 108 W C 0.008 176.469 176.519 -0.097 0.000 1.018 108 W CA -0.570 56.774 57.345 -0.001 0.000 1.245 108 W CB 0.734 30.207 29.460 0.022 0.000 1.356 108 W HN 0.150 nan 8.180 nan 0.000 0.443 109 M N 3.530 123.194 119.600 0.108 0.000 2.238 109 M HA 0.199 4.679 4.480 -0.000 0.000 0.350 109 M C 0.784 176.994 176.300 -0.150 0.000 1.321 109 M CA 0.584 55.843 55.300 -0.068 0.000 1.097 109 M CB 0.286 32.879 32.600 -0.012 0.000 1.713 109 M HN 0.475 nan 8.290 nan 0.000 0.455 110 T N 0.353 114.618 114.554 -0.481 0.000 2.925 110 T HA 0.803 5.153 4.350 -0.000 0.000 0.285 110 T C -0.753 173.415 174.700 -0.887 0.000 1.021 110 T CA -0.669 61.132 62.100 -0.498 0.000 1.042 110 T CB 1.227 69.828 68.868 -0.446 0.000 1.037 110 T HN 0.416 nan 8.240 nan 0.000 0.481 111 F N 0.031 119.651 119.950 -0.549 0.000 2.613 111 F HA 0.446 4.973 4.527 0.000 0.000 0.310 111 F C 0.168 175.752 175.800 -0.360 0.000 1.085 111 F CA -1.393 56.306 58.000 -0.502 0.000 0.945 111 F CB 1.580 40.156 39.000 -0.707 0.000 1.298 111 F HN 0.460 nan 8.300 nan 0.000 0.455 112 N N 1.217 119.959 118.700 0.071 0.000 2.454 112 N HA 0.086 4.826 4.740 -0.000 0.000 0.260 112 N C -0.216 175.488 175.510 0.323 0.000 1.218 112 N CA 0.113 53.251 53.050 0.146 0.000 0.904 112 N CB 0.787 39.348 38.487 0.124 0.000 1.065 112 N HN 0.508 nan 8.380 nan 0.000 0.462 113 S N 1.906 117.817 115.700 0.351 0.000 2.596 113 S HA 0.069 4.539 4.470 -0.000 0.000 0.260 113 S C 0.565 175.293 174.600 0.213 0.000 1.336 113 S CA -0.462 57.961 58.200 0.372 0.000 0.993 113 S CB 0.185 63.528 63.200 0.239 0.000 0.923 113 S HN 0.616 nan 8.310 nan 0.000 0.567 114 N N 1.290 120.070 118.700 0.133 0.000 2.738 114 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 114 N C -1.387 174.183 175.510 0.100 0.000 1.047 114 N CA 0.878 53.977 53.050 0.082 0.000 0.707 114 N CB -1.101 37.424 38.487 0.063 0.000 0.937 114 N HN 0.548 nan 8.380 nan 0.000 0.545 115 D N -1.042 119.436 120.400 0.129 0.000 2.570 115 D HA 0.539 5.179 4.640 -0.000 0.000 0.244 115 D C -0.022 176.337 176.300 0.098 0.000 1.178 115 D CA -0.122 53.961 54.000 0.139 0.000 0.881 115 D CB 1.512 42.452 40.800 0.233 0.000 1.453 115 D HN 0.156 nan 8.370 nan 0.000 0.447 116 T N -1.282 113.316 114.554 0.073 0.000 2.912 116 T HA 0.848 5.197 4.350 -0.000 0.000 0.288 116 T C -0.394 174.328 174.700 0.036 0.000 1.030 116 T CA -0.739 61.385 62.100 0.039 0.000 1.020 116 T CB 0.874 69.754 68.868 0.019 0.000 1.056 116 T HN 0.238 nan 8.240 nan 0.000 0.480 117 L N 1.108 122.334 121.223 0.006 0.000 2.350 117 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 117 L C -0.825 176.033 176.870 -0.020 0.000 1.015 117 L CA -1.248 53.572 54.840 -0.033 0.000 0.821 117 L CB 2.249 44.231 42.059 -0.129 0.000 1.370 117 L HN 0.667 nan 8.230 nan 0.000 0.416 118 D N 2.228 122.616 120.400 -0.020 0.000 2.217 118 D HA 0.442 5.082 4.640 -0.000 0.000 0.243 118 D C -0.540 175.748 176.300 -0.020 0.000 1.054 118 D CA -0.290 53.700 54.000 -0.015 0.000 0.838 118 D CB 2.577 43.369 40.800 -0.014 0.000 1.162 118 D HN 0.075 nan 8.370 nan 0.000 0.472 119 I N 2.374 122.931 120.570 -0.021 0.000 2.359 119 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 119 I C 0.584 176.649 176.117 -0.087 0.000 0.987 119 I CA -0.853 60.416 61.300 -0.051 0.000 1.225 119 I CB 1.053 39.042 38.000 -0.018 0.000 1.366 119 I HN 0.117 nan 8.210 nan 0.000 0.466 120 V N 4.468 124.303 119.914 -0.131 0.000 3.102 120 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 120 V C -0.295 175.691 176.094 -0.180 0.000 1.135 120 V CA -1.185 61.039 62.300 -0.127 0.000 1.022 120 V CB 2.230 33.999 31.823 -0.091 0.000 1.056 120 V HN 0.459 nan 8.190 nan 0.000 0.436 121 L N 3.435 124.565 121.223 -0.156 0.000 2.485 121 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 121 L C 1.086 177.868 176.870 -0.146 0.000 1.124 121 L CA 0.115 54.853 54.840 -0.171 0.000 0.888 121 L CB 0.434 42.406 42.059 -0.146 0.000 1.217 121 L HN 1.021 nan 8.230 nan 0.000 0.464 122 T N 0.474 114.929 114.554 -0.165 0.000 2.813 122 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 122 T C 0.761 175.406 174.700 -0.093 0.000 1.036 122 T CA 0.057 62.084 62.100 -0.122 0.000 1.044 122 T CB 1.625 70.413 68.868 -0.132 0.000 0.993 122 T HN 0.932 nan 8.240 nan 0.000 0.535 123 G N 2.023 110.783 108.800 -0.066 0.000 2.693 123 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.226 123 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.226 123 G C -2.635 172.236 174.900 -0.048 0.000 1.354 123 G CA -0.559 44.510 45.100 -0.052 0.000 0.873 123 G HN 0.878 nan 8.290 nan 0.000 0.562 124 P HA 0.441 nan 4.420 nan 0.000 0.291 124 P C 0.589 177.864 177.300 -0.041 0.000 1.287 124 P CA 0.568 63.647 63.100 -0.035 0.000 0.767 124 P CB 0.036 31.719 31.700 -0.028 0.000 1.290 125 A N -0.017 122.782 122.820 -0.035 0.000 3.125 125 A HA -0.065 4.255 4.320 -0.000 0.000 0.272 125 A C 0.310 177.869 177.584 -0.042 0.000 1.976 125 A CA 0.285 52.300 52.037 -0.037 0.000 1.502 125 A CB -1.752 17.231 19.000 -0.028 0.000 0.959 125 A HN 0.378 nan 8.150 nan 0.000 0.608 126 Q N 0.444 120.210 119.800 -0.056 0.000 2.368 126 Q HA -0.135 4.205 4.340 -0.000 0.000 0.331 126 Q C 0.393 176.363 176.000 -0.051 0.000 1.086 126 Q CA 0.381 56.148 55.803 -0.061 0.000 1.031 126 Q CB 0.125 28.808 28.738 -0.091 0.000 1.125 126 Q HN 0.743 nan 8.270 nan 0.000 0.389 127 N N 2.241 120.920 118.700 -0.034 0.000 3.103 127 N HA 0.077 4.817 4.740 -0.000 0.000 0.305 127 N C -1.004 174.497 175.510 -0.015 0.000 1.232 127 N CA -0.287 52.751 53.050 -0.020 0.000 1.190 127 N CB 0.263 38.746 38.487 -0.007 0.000 1.461 127 N HN 0.250 nan 8.380 nan 0.000 0.538 128 V N 2.011 121.901 119.914 -0.040 0.000 2.509 128 V HA -0.057 4.063 4.120 -0.000 0.000 0.297 128 V C 0.881 177.006 176.094 0.052 0.000 1.014 128 V CA 0.108 62.380 62.300 -0.046 0.000 1.127 128 V CB 0.326 32.066 31.823 -0.138 0.000 0.925 128 V HN 0.475 nan 8.190 nan 0.000 0.480 129 T N 4.684 119.329 114.554 0.153 0.000 2.919 129 T HA 0.304 4.654 4.350 -0.000 0.000 0.302 129 T C 0.806 175.613 174.700 0.178 0.000 1.031 129 T CA 0.096 62.286 62.100 0.151 0.000 1.127 129 T CB 0.976 69.927 68.868 0.139 0.000 0.952 129 T HN 0.968 nan 8.240 nan 0.000 0.540 130 A N 3.224 126.102 122.820 0.096 0.000 3.052 130 A HA 0.254 4.574 4.320 -0.000 0.000 0.285 130 A C 0.448 178.069 177.584 0.062 0.000 1.928 130 A CA 0.046 52.132 52.037 0.082 0.000 1.453 130 A CB -0.816 18.210 19.000 0.042 0.000 0.970 130 A HN 0.796 nan 8.150 nan 0.000 0.603 131 D N -0.427 120.033 120.400 0.100 0.000 2.752 131 D HA 0.493 5.133 4.640 -0.000 0.000 0.313 131 D C -0.551 175.702 176.300 -0.080 0.000 1.225 131 D CA -0.181 53.771 54.000 -0.080 0.000 0.976 131 D CB 1.327 41.964 40.800 -0.271 0.000 1.443 131 D HN 0.119 nan 8.370 nan 0.000 0.515 132 T N 0.773 115.196 114.554 -0.219 0.000 2.875 132 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 132 T C -0.934 173.578 174.700 -0.312 0.000 0.995 132 T CA -0.079 61.955 62.100 -0.110 0.000 1.060 132 T CB 0.287 69.123 68.868 -0.054 0.000 0.967 132 T HN 0.134 nan 8.240 nan 0.000 0.476 133 Y N 2.663 122.970 120.300 0.013 0.000 2.425 133 Y HA 0.480 5.030 4.550 0.000 0.000 0.344 133 Y C -2.006 173.915 175.900 0.035 0.000 0.969 133 Y CA -2.490 55.622 58.100 0.020 0.000 1.052 133 Y CB 1.353 39.819 38.460 0.010 0.000 1.215 133 Y HN 0.447 nan 8.280 nan 0.000 0.451 134 P HA 0.549 nan 4.420 nan 0.000 0.286 134 P C -0.951 176.458 177.300 0.182 0.000 1.261 134 P CA -0.280 62.903 63.100 0.139 0.000 0.821 134 P CB 1.975 33.734 31.700 0.099 0.000 1.013 135 I N 0.794 121.470 120.570 0.177 0.000 2.582 135 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 135 I C -0.242 175.986 176.117 0.185 0.000 1.066 135 I CA -0.397 61.058 61.300 0.257 0.000 1.053 135 I CB 2.538 40.703 38.000 0.275 0.000 1.241 135 I HN 0.220 nan 8.210 nan 0.000 0.421 136 T N 6.465 121.114 114.554 0.157 0.000 2.848 136 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 136 T C -0.529 174.134 174.700 -0.062 0.000 0.995 136 T CA -0.512 61.611 62.100 0.039 0.000 0.970 136 T CB 1.537 70.403 68.868 -0.002 0.000 0.976 136 T HN 0.257 nan 8.240 nan 0.000 0.441 137 L N 2.155 123.360 121.223 -0.029 0.000 2.354 137 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 137 L C -0.772 176.099 176.870 0.001 0.000 1.005 137 L CA -1.151 53.648 54.840 -0.067 0.000 0.819 137 L CB 2.054 44.132 42.059 0.032 0.000 1.311 137 L HN 0.470 nan 8.230 nan 0.000 0.423 138 D N 1.242 121.670 120.400 0.047 0.000 2.278 138 D HA 0.544 5.184 4.640 -0.000 0.000 0.245 138 D C -0.878 175.616 176.300 0.324 0.000 1.052 138 D CA -0.082 54.033 54.000 0.192 0.000 0.834 138 D CB 2.616 43.595 40.800 0.298 0.000 1.194 138 D HN 0.001 nan 8.370 nan 0.000 0.481 139 V N 2.367 122.427 119.914 0.244 0.000 2.604 139 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 139 V C -0.351 175.829 176.094 0.143 0.000 1.043 139 V CA -0.846 61.602 62.300 0.245 0.000 0.888 139 V CB 2.254 34.126 31.823 0.083 0.000 0.995 139 V HN 0.298 nan 8.190 nan 0.000 0.429 140 V N 3.286 123.252 119.914 0.086 0.000 2.841 140 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 140 V C 0.438 176.500 176.094 -0.053 0.000 1.090 140 V CA -0.038 62.196 62.300 -0.111 0.000 0.930 140 V CB 2.176 33.721 31.823 -0.464 0.000 1.014 140 V HN 1.020 nan 8.190 nan 0.000 0.425 141 G N 3.814 112.568 108.800 -0.076 0.000 2.442 141 G HA2 0.399 4.359 3.960 -0.000 0.000 0.249 141 G HA3 0.399 4.359 3.960 -0.000 0.000 0.249 141 G C -1.446 173.419 174.900 -0.059 0.000 1.263 141 G CA 0.096 45.185 45.100 -0.018 0.000 0.846 141 G HN 0.943 nan 8.290 nan 0.000 0.555 142 Y N 0.830 121.053 120.300 -0.128 0.000 2.373 142 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 142 Y C -0.410 175.421 175.900 -0.116 0.000 0.979 142 Y CA -1.127 56.865 58.100 -0.179 0.000 1.080 142 Y CB 2.453 40.812 38.460 -0.168 0.000 1.190 142 Y HN 0.476 nan 8.280 nan 0.000 0.446 143 Q N 7.722 127.067 119.800 -0.759 0.000 2.372 143 Q HA 0.486 4.826 4.340 -0.000 0.000 0.259 143 Q C -2.432 173.048 176.000 -0.867 0.000 0.993 143 Q CA -2.148 53.303 55.803 -0.586 0.000 0.854 143 Q CB 1.217 29.750 28.738 -0.341 0.000 1.231 143 Q HN 0.482 nan 8.270 nan 0.000 0.462 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.924 63.100 -0.293 0.000 0.800 144 P CB 0.000 31.699 31.700 -0.001 0.000 0.726