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 3ofx_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.111 176.300 -0.315 0.000 0.893 12 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 12 R CB 0.000 30.131 30.300 -0.283 0.000 0.687 13 K N 0.270 120.541 120.400 -0.215 0.000 7.614 13 K HA -0.371 3.948 4.320 -0.000 0.000 0.367 13 K C -0.205 176.358 176.600 -0.062 0.000 0.578 13 K CA 2.561 58.770 56.287 -0.131 0.000 1.269 13 K CB -1.359 31.060 32.500 -0.136 0.000 0.795 13 K HN 1.075 nan 8.250 nan 0.000 0.991 14 Q N -1.695 118.087 119.800 -0.030 0.000 3.234 14 Q HA -0.090 4.250 4.340 -0.000 0.000 0.026 14 Q C -0.352 175.709 176.000 0.101 0.000 1.709 14 Q CA 1.271 57.112 55.803 0.063 0.000 0.241 14 Q CB -0.664 28.087 28.738 0.022 0.000 0.585 14 Q HN 0.602 nan 8.270 nan 0.000 0.322 15 V N 1.699 121.686 119.914 0.121 0.000 3.113 15 V HA 0.239 4.359 4.120 -0.000 0.000 0.252 15 V C 1.013 177.156 176.094 0.082 0.000 1.681 15 V CA 1.924 64.285 62.300 0.101 0.000 1.042 15 V CB 0.145 32.040 31.823 0.121 0.000 0.922 15 V HN 1.998 nan 8.190 nan 0.000 0.407 16 S N 1.299 117.057 115.700 0.096 0.000 1.552 16 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 16 S C -0.073 174.581 174.600 0.089 0.000 0.756 16 S CA 1.823 60.075 58.200 0.087 0.000 1.349 16 S CB -2.100 61.136 63.200 0.061 0.000 1.675 16 S HN 1.338 nan 8.310 nan 0.000 0.517 17 D N 2.295 122.732 120.400 0.062 0.000 2.481 17 D HA 0.817 5.457 4.640 -0.000 0.000 0.244 17 D C 0.345 176.652 176.300 0.012 0.000 1.057 17 D CA 0.094 54.116 54.000 0.037 0.000 0.848 17 D CB 1.239 42.054 40.800 0.026 0.000 1.388 17 D HN 0.914 nan 8.370 nan 0.000 0.475 18 G N -0.608 108.173 108.800 -0.031 0.000 2.753 18 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 18 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 18 G C -1.652 173.182 174.900 -0.110 0.000 1.242 18 G CA -0.727 44.337 45.100 -0.058 0.000 0.810 18 G HN 0.502 nan 8.290 nan 0.000 0.515 19 V N -0.139 119.695 119.914 -0.133 0.000 2.841 19 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 19 V C -0.302 175.646 176.094 -0.243 0.000 1.090 19 V CA -0.426 61.751 62.300 -0.204 0.000 0.930 19 V CB 1.834 33.524 31.823 -0.221 0.000 1.014 19 V HN 1.447 nan 8.190 nan 0.000 0.425 20 A N 2.752 125.394 122.820 -0.298 0.000 2.511 20 A HA 0.554 4.874 4.320 -0.000 0.000 0.340 20 A C -0.266 177.187 177.584 -0.218 0.000 1.396 20 A CA -0.461 51.441 52.037 -0.225 0.000 0.887 20 A CB -0.199 18.671 19.000 -0.217 0.000 1.145 20 A HN 0.864 nan 8.150 nan 0.000 0.497 21 H N 3.202 122.247 119.070 -0.043 0.000 2.864 21 H HA 0.272 4.828 4.556 -0.000 0.000 0.281 21 H C -0.042 175.284 175.328 -0.002 0.000 1.093 21 H CA 0.384 56.420 56.048 -0.020 0.000 1.453 21 H CB 0.832 30.590 29.762 -0.007 0.000 1.462 21 H HN 0.744 nan 8.280 nan 0.000 0.480 22 I N 0.696 121.315 120.570 0.081 0.000 2.378 22 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 22 I C -0.264 175.894 176.117 0.068 0.000 0.992 22 I CA -0.839 60.498 61.300 0.062 0.000 1.154 22 I CB 1.418 39.423 38.000 0.008 0.000 1.315 22 I HN 0.432 nan 8.210 nan 0.000 0.448 23 H N 5.918 124.985 119.070 -0.004 0.000 2.702 23 H HA 0.627 5.183 4.556 -0.000 0.000 0.252 23 H C -0.146 175.158 175.328 -0.040 0.000 1.493 23 H CA -0.489 55.545 56.048 -0.023 0.000 1.273 23 H CB 0.648 30.389 29.762 -0.036 0.000 1.537 23 H HN 0.881 nan 8.280 nan 0.000 0.547 24 A N 3.830 126.596 122.820 -0.090 0.000 2.410 24 A HA 0.307 4.627 4.320 -0.000 0.000 0.292 24 A C 0.666 178.164 177.584 -0.144 0.000 1.232 24 A CA 0.084 52.064 52.037 -0.094 0.000 0.893 24 A CB -0.349 18.568 19.000 -0.140 0.000 1.131 24 A HN 0.775 nan 8.150 nan 0.000 0.530 25 S N 1.945 117.643 115.700 -0.003 0.000 2.495 25 S HA 0.588 5.058 4.470 -0.000 0.000 0.273 25 S C 0.546 175.092 174.600 -0.090 0.000 1.156 25 S CA -0.103 58.109 58.200 0.019 0.000 1.032 25 S CB 0.074 63.377 63.200 0.171 0.000 1.160 25 S HN 0.439 nan 8.310 nan 0.000 0.489 26 F N 1.035 120.997 119.950 0.020 0.000 2.619 26 F HA 0.298 4.825 4.527 -0.000 0.000 0.293 26 F C 1.467 177.272 175.800 0.008 0.000 1.119 26 F CA 0.133 58.137 58.000 0.008 0.000 1.445 26 F CB -0.083 38.920 39.000 0.005 0.000 1.119 26 F HN 0.475 nan 8.300 nan 0.000 0.573 27 N N -1.243 117.563 118.700 0.176 0.000 2.220 27 N HA 0.096 4.836 4.740 -0.000 0.000 0.195 27 N C -0.315 175.233 175.510 0.064 0.000 1.123 27 N CA 0.051 53.166 53.050 0.107 0.000 0.874 27 N CB 0.355 38.897 38.487 0.092 0.000 0.995 27 N HN 0.005 nan 8.380 nan 0.000 0.498 28 N N -1.160 117.573 118.700 0.056 0.000 3.348 28 N HA 0.305 5.045 4.740 -0.000 0.000 0.233 28 N C -2.066 173.467 175.510 0.039 0.000 1.440 28 N CA -0.290 52.783 53.050 0.038 0.000 0.887 28 N CB 1.177 39.687 38.487 0.039 0.000 1.410 28 N HN -0.130 nan 8.380 nan 0.000 0.502 29 T N 0.976 115.551 114.554 0.035 0.000 3.050 29 T HA 0.507 4.857 4.350 -0.000 0.000 0.310 29 T C -0.389 174.346 174.700 0.057 0.000 0.978 29 T CA -0.434 61.691 62.100 0.042 0.000 1.013 29 T CB 0.243 69.115 68.868 0.007 0.000 1.000 29 T HN 0.519 nan 8.240 nan 0.000 0.447 30 I N 1.514 122.125 120.570 0.068 0.000 2.498 30 I HA 0.867 5.037 4.170 -0.000 0.000 0.301 30 I C -1.044 175.123 176.117 0.083 0.000 0.984 30 I CA -0.672 60.657 61.300 0.047 0.000 1.204 30 I CB 1.345 39.306 38.000 -0.066 0.000 1.362 30 I HN 0.361 nan 8.210 nan 0.000 0.471 31 V N 4.907 124.890 119.914 0.115 0.000 2.525 31 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 31 V C -0.143 176.052 176.094 0.167 0.000 1.034 31 V CA -0.343 62.028 62.300 0.118 0.000 0.863 31 V CB 1.397 33.275 31.823 0.092 0.000 0.999 31 V HN 0.902 nan 8.190 nan 0.000 0.423 32 T N 6.003 120.648 114.554 0.151 0.000 2.824 32 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 32 T C -0.441 174.338 174.700 0.131 0.000 0.993 32 T CA -0.333 61.872 62.100 0.174 0.000 0.967 32 T CB 1.147 70.093 68.868 0.130 0.000 0.960 32 T HN 0.327 nan 8.240 nan 0.000 0.441 33 I N 3.361 123.974 120.570 0.071 0.000 2.315 33 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 33 I C 0.678 176.793 176.117 -0.004 0.000 1.006 33 I CA -0.186 61.106 61.300 -0.014 0.000 1.265 33 I CB 0.955 38.901 38.000 -0.090 0.000 1.387 33 I HN 0.553 nan 8.210 nan 0.000 0.475 34 T N 4.555 119.128 114.554 0.031 0.000 2.906 34 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 34 T C -0.698 174.014 174.700 0.020 0.000 1.061 34 T CA -0.698 61.431 62.100 0.049 0.000 1.000 34 T CB 1.392 70.349 68.868 0.148 0.000 1.103 34 T HN 0.629 nan 8.240 nan 0.000 0.486 35 D N 1.837 122.252 120.400 0.025 0.000 2.361 35 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 35 D C 1.346 177.665 176.300 0.032 0.000 1.200 35 D CA -0.422 53.595 54.000 0.028 0.000 0.915 35 D CB 0.641 41.469 40.800 0.047 0.000 1.170 35 D HN 0.517 nan 8.370 nan 0.000 0.444 36 R N -0.471 120.042 120.500 0.022 0.000 2.140 36 R HA -0.206 4.134 4.340 -0.000 0.000 0.250 36 R C 1.937 178.256 176.300 0.032 0.000 1.150 36 R CA 1.655 57.766 56.100 0.018 0.000 0.966 36 R CB -0.281 30.028 30.300 0.014 0.000 0.869 36 R HN 0.538 nan 8.270 nan 0.000 0.445 37 Q N -0.510 119.311 119.800 0.035 0.000 2.369 37 Q HA 0.066 4.406 4.340 -0.000 0.000 0.206 37 Q C 0.641 176.666 176.000 0.042 0.000 0.963 37 Q CA 0.971 56.795 55.803 0.035 0.000 0.894 37 Q CB 0.336 29.092 28.738 0.031 0.000 0.965 37 Q HN 0.501 nan 8.270 nan 0.000 0.475 38 G N 2.117 110.951 108.800 0.056 0.000 2.940 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 38 G C -0.055 174.863 174.900 0.030 0.000 1.030 38 G CA 0.051 45.187 45.100 0.060 0.000 1.066 38 G HN 0.257 nan 8.290 nan 0.000 0.466 39 N N 0.262 118.982 118.700 0.034 0.000 1.952 39 N HA 0.443 5.183 4.740 -0.000 0.000 0.228 39 N C 0.702 176.232 175.510 0.033 0.000 1.398 39 N CA 1.031 54.099 53.050 0.030 0.000 0.817 39 N CB 0.930 39.443 38.487 0.044 0.000 1.101 39 N HN 2.227 nan 8.380 nan 0.000 0.498 40 A N 0.765 123.604 122.820 0.032 0.000 2.429 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.684 40 A C 0.371 177.960 177.584 0.008 0.000 0.143 40 A CA 0.370 52.429 52.037 0.037 0.000 0.046 40 A CB -1.374 17.658 19.000 0.054 0.000 3.961 40 A HN 0.193 nan 8.150 nan 0.000 0.546 41 L N 1.596 122.776 121.223 -0.072 0.000 2.526 41 L HA 0.567 4.907 4.340 -0.000 0.000 0.210 41 L C 1.348 178.064 176.870 -0.257 0.000 1.048 41 L CA 0.677 55.351 54.840 -0.277 0.000 0.852 41 L CB 0.412 42.141 42.059 -0.550 0.000 1.128 41 L HN 1.405 nan 8.230 nan 0.000 0.482 42 G N -0.991 107.725 108.800 -0.140 0.000 2.677 42 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 42 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 42 G C -2.419 172.506 174.900 0.042 0.000 1.435 42 G CA -0.437 44.593 45.100 -0.117 0.000 0.826 42 G HN 0.096 nan 8.290 nan 0.000 0.491 43 W N -0.636 120.644 121.300 -0.033 0.000 3.137 43 W HA 0.796 5.456 4.660 0.000 0.000 0.324 43 W C -1.141 175.374 176.519 -0.007 0.000 1.253 43 W CA -1.191 56.142 57.345 -0.019 0.000 1.183 43 W CB 1.501 30.951 29.460 -0.018 0.000 1.424 43 W HN 1.508 nan 8.180 nan 0.000 0.566 44 A N 1.875 125.027 122.820 0.552 0.000 2.555 44 A HA 0.659 4.978 4.320 -0.000 0.000 0.297 44 A C -0.696 177.111 177.584 0.372 0.000 1.060 44 A CA -0.099 52.204 52.037 0.443 0.000 0.710 44 A CB 1.401 20.466 19.000 0.109 0.000 1.282 44 A HN 0.998 nan 8.150 nan 0.000 0.399 45 T N -1.202 113.563 114.554 0.352 0.000 2.910 45 T HA 0.760 5.110 4.350 -0.000 0.000 0.287 45 T C 1.214 176.022 174.700 0.179 0.000 1.050 45 T CA 0.323 62.543 62.100 0.200 0.000 1.011 45 T CB 1.499 70.443 68.868 0.126 0.000 1.195 45 T HN 1.861 nan 8.240 nan 0.000 0.540 46 A N 0.922 123.824 122.820 0.137 0.000 1.832 46 A HA 0.257 4.577 4.320 -0.000 0.000 0.214 46 A C 2.440 180.188 177.584 0.274 0.000 1.200 46 A CA 1.794 53.927 52.037 0.160 0.000 0.610 46 A CB -1.767 17.256 19.000 0.039 0.000 0.842 46 A HN 1.226 nan 8.150 nan 0.000 0.444 47 G N -0.814 108.100 108.800 0.191 0.000 2.450 47 G HA2 0.005 3.965 3.960 -0.000 0.000 0.220 47 G HA3 0.005 3.965 3.960 -0.000 0.000 0.220 47 G C 1.443 176.465 174.900 0.203 0.000 1.130 47 G CA 1.355 46.583 45.100 0.213 0.000 0.760 47 G HN 0.768 nan 8.290 nan 0.000 0.557 48 G N 0.405 109.314 108.800 0.182 0.000 2.408 48 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 48 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 48 G C 1.558 176.522 174.900 0.107 0.000 1.150 48 G CA 1.005 46.201 45.100 0.161 0.000 0.776 48 G HN 0.398 nan 8.290 nan 0.000 0.542 49 S N 1.029 116.801 115.700 0.119 0.000 2.871 49 S HA 0.462 4.932 4.470 -0.000 0.000 0.254 49 S C 1.236 175.686 174.600 -0.250 0.000 1.088 49 S CA 0.393 58.587 58.200 -0.010 0.000 1.166 49 S CB -0.541 62.685 63.200 0.044 0.000 0.826 49 S HN 1.099 nan 8.310 nan 0.000 0.471 50 G N 2.380 111.087 108.800 -0.155 0.000 2.964 50 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.229 50 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.229 50 G C -0.029 174.843 174.900 -0.046 0.000 1.395 50 G CA -0.502 44.442 45.100 -0.260 0.000 1.060 50 G HN 0.625 nan 8.290 nan 0.000 0.568 51 F N 1.657 121.648 119.950 0.069 0.000 2.422 51 F HA 0.352 4.879 4.527 -0.000 0.000 0.338 51 F C 0.967 176.805 175.800 0.062 0.000 0.947 51 F CA 0.186 58.231 58.000 0.075 0.000 1.187 51 F CB -0.032 39.034 39.000 0.110 0.000 0.897 51 F HN 0.548 nan 8.300 nan 0.000 0.608 52 R N 1.431 122.098 120.500 0.279 0.000 2.774 52 R HA 0.690 5.030 4.340 -0.000 0.000 0.272 52 R C 0.392 176.760 176.300 0.113 0.000 1.000 52 R CA -0.388 55.812 56.100 0.166 0.000 0.906 52 R CB 1.330 31.703 30.300 0.121 0.000 1.227 52 R HN 1.147 nan 8.270 nan 0.000 0.468 53 G N 0.339 109.186 108.800 0.078 0.000 2.499 53 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.232 53 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.232 53 G C 0.679 175.604 174.900 0.041 0.000 1.251 53 G CA 0.342 45.475 45.100 0.055 0.000 0.917 53 G HN 0.645 nan 8.290 nan 0.000 0.580 54 S N 0.210 115.931 115.700 0.034 0.000 2.419 54 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 54 S C 2.137 176.739 174.600 0.004 0.000 1.016 54 S CA 1.730 59.943 58.200 0.022 0.000 0.974 54 S CB -0.236 62.977 63.200 0.021 0.000 0.786 54 S HN 0.707 nan 8.310 nan 0.000 0.492 55 R N 2.431 122.941 120.500 0.017 0.000 2.080 55 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 55 R C 2.357 178.564 176.300 -0.156 0.000 1.137 55 R CA 1.935 58.029 56.100 -0.009 0.000 0.943 55 R CB -0.584 29.785 30.300 0.115 0.000 0.846 55 R HN 0.806 nan 8.270 nan 0.000 0.431 56 K N 0.131 120.475 120.400 -0.092 0.000 2.555 56 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 56 K C 0.922 177.455 176.600 -0.113 0.000 1.032 56 K CA 1.124 57.318 56.287 -0.155 0.000 1.004 56 K CB 0.238 32.763 32.500 0.042 0.000 0.804 56 K HN -0.138 nan 8.250 nan 0.000 0.496 57 S N 1.113 116.773 115.700 -0.067 0.000 2.614 57 S HA 0.011 4.481 4.470 -0.000 0.000 0.230 57 S C 0.136 174.714 174.600 -0.037 0.000 0.952 57 S CA -0.065 58.120 58.200 -0.024 0.000 0.949 57 S CB 0.271 63.484 63.200 0.023 0.000 0.786 57 S HN 0.594 nan 8.310 nan 0.000 0.478 58 T N -0.414 114.090 114.554 -0.082 0.000 2.945 58 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 58 T C -2.044 172.631 174.700 -0.042 0.000 1.025 58 T CA -2.059 60.015 62.100 -0.043 0.000 1.039 58 T CB 1.770 70.629 68.868 -0.016 0.000 1.068 58 T HN -0.178 nan 8.240 nan 0.000 0.497 59 P HA -0.115 nan 4.420 nan 0.000 0.216 59 P C 1.440 178.755 177.300 0.025 0.000 1.150 59 P CA 0.870 63.971 63.100 0.002 0.000 0.837 59 P CB -0.140 31.573 31.700 0.022 0.000 0.786 60 F N 2.003 121.909 119.950 -0.074 0.000 2.065 60 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 60 F C 2.378 178.128 175.800 -0.084 0.000 1.112 60 F CA 2.128 60.096 58.000 -0.053 0.000 1.212 60 F CB -1.155 37.816 39.000 -0.047 0.000 0.975 60 F HN -0.059 nan 8.300 nan 0.000 0.476 61 A N 0.399 123.045 122.820 -0.290 0.000 1.948 61 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 61 A C 2.406 179.851 177.584 -0.232 0.000 1.177 61 A CA 2.183 53.855 52.037 -0.608 0.000 0.636 61 A CB -1.657 16.863 19.000 -0.799 0.000 0.815 61 A HN 0.627 nan 8.150 nan 0.000 0.449 62 A N -0.896 121.833 122.820 -0.152 0.000 1.898 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 62 A C 2.135 179.676 177.584 -0.073 0.000 1.181 62 A CA 1.805 53.800 52.037 -0.071 0.000 0.620 62 A CB -0.618 18.351 19.000 -0.052 0.000 0.819 62 A HN 0.690 nan 8.150 nan 0.000 0.442 63 Q N -0.124 119.601 119.800 -0.124 0.000 1.935 63 Q HA -0.222 4.118 4.340 -0.000 0.000 0.212 63 Q C 2.012 177.941 176.000 -0.117 0.000 1.008 63 Q CA 3.249 58.980 55.803 -0.121 0.000 0.868 63 Q CB -0.599 28.039 28.738 -0.167 0.000 0.946 63 Q HN 0.639 nan 8.270 nan 0.000 0.418 64 V N 0.376 120.160 119.914 -0.216 0.000 2.527 64 V HA -0.292 3.828 4.120 -0.000 0.000 0.255 64 V C 1.937 178.023 176.094 -0.012 0.000 1.081 64 V CA 2.434 64.666 62.300 -0.113 0.000 1.092 64 V CB -1.092 30.662 31.823 -0.115 0.000 0.673 64 V HN 0.575 nan 8.190 nan 0.000 0.470 65 A N 0.555 123.388 122.820 0.022 0.000 1.835 65 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 65 A C 2.635 180.246 177.584 0.045 0.000 1.199 65 A CA 2.656 54.731 52.037 0.062 0.000 0.615 65 A CB -1.555 17.492 19.000 0.079 0.000 0.838 65 A HN 1.159 nan 8.150 nan 0.000 0.444 66 A N -0.219 122.619 122.820 0.030 0.000 1.940 66 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 66 A C 1.902 179.514 177.584 0.046 0.000 1.190 66 A CA 2.136 54.195 52.037 0.037 0.000 0.647 66 A CB -0.777 18.238 19.000 0.024 0.000 0.821 66 A HN 0.704 nan 8.150 nan 0.000 0.457 67 E N -0.808 119.407 120.200 0.025 0.000 2.031 67 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 67 E C 2.289 178.902 176.600 0.021 0.000 0.994 67 E CA 1.137 57.551 56.400 0.023 0.000 0.800 67 E CB -0.243 29.455 29.700 -0.003 0.000 0.752 67 E HN 0.518 nan 8.360 nan 0.000 0.447 68 R N 0.158 120.663 120.500 0.008 0.000 2.193 68 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 68 R C 2.367 178.663 176.300 -0.006 0.000 1.110 68 R CA 0.706 56.802 56.100 -0.007 0.000 0.988 68 R CB -0.417 29.874 30.300 -0.016 0.000 0.871 68 R HN 0.288 nan 8.270 nan 0.000 0.458 69 C N -0.009 119.304 119.300 0.023 0.000 2.505 69 C HA 0.181 4.641 4.460 -0.000 0.000 0.279 69 C C 2.855 177.877 174.990 0.054 0.000 1.316 69 C CA 0.600 59.634 59.018 0.027 0.000 1.720 69 C CB -0.658 27.117 27.740 0.057 0.000 2.050 69 C HN 0.539 nan 8.230 nan 0.000 0.493 70 A N -0.078 122.806 122.820 0.107 0.000 1.978 70 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 70 A C 1.159 178.815 177.584 0.120 0.000 1.170 70 A CA 1.768 53.934 52.037 0.215 0.000 0.636 70 A CB -0.610 18.536 19.000 0.243 0.000 0.810 70 A HN 0.764 nan 8.150 nan 0.000 0.448 71 D N -1.941 118.488 120.400 0.049 0.000 2.312 71 D HA 0.384 5.024 4.640 -0.000 0.000 0.248 71 D C 0.702 177.001 176.300 -0.002 0.000 1.086 71 D CA 0.652 54.661 54.000 0.015 0.000 0.948 71 D CB 1.075 41.871 40.800 -0.007 0.000 1.162 71 D HN 0.818 nan 8.370 nan 0.000 0.446 72 A N 1.473 124.292 122.820 -0.003 0.000 2.860 72 A HA -0.194 4.126 4.320 -0.000 0.000 0.267 72 A C 0.941 178.517 177.584 -0.013 0.000 1.421 72 A CA 1.636 53.663 52.037 -0.017 0.000 0.831 72 A CB -2.203 16.754 19.000 -0.073 0.000 1.041 72 A HN 1.145 nan 8.150 nan 0.000 0.623 73 V N -5.431 114.497 119.914 0.024 0.000 3.188 73 V HA 0.373 4.493 4.120 -0.000 0.000 0.258 73 V C 1.231 177.380 176.094 0.092 0.000 1.702 73 V CA 1.287 63.580 62.300 -0.011 0.000 1.020 73 V CB -0.443 31.352 31.823 -0.047 0.000 0.884 73 V HN 0.396 nan 8.190 nan 0.000 0.399 74 K N 0.785 121.262 120.400 0.128 0.000 2.555 74 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 74 K C 1.769 178.458 176.600 0.148 0.000 1.032 74 K CA 0.760 57.129 56.287 0.136 0.000 1.004 74 K CB 0.050 32.573 32.500 0.039 0.000 0.804 74 K HN 0.547 nan 8.250 nan 0.000 0.496 75 E N -0.142 120.180 120.200 0.204 0.000 2.153 75 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 75 E C 0.803 177.554 176.600 0.251 0.000 0.988 75 E CA 1.117 57.644 56.400 0.211 0.000 0.811 75 E CB -0.010 29.829 29.700 0.231 0.000 0.746 75 E HN 0.434 nan 8.360 nan 0.000 0.466 76 Y N 0.090 120.410 120.300 0.033 0.000 2.529 76 Y HA 0.215 4.765 4.550 -0.000 0.000 0.290 76 Y C 1.335 177.261 175.900 0.042 0.000 1.177 76 Y CA 0.233 58.354 58.100 0.035 0.000 1.305 76 Y CB -0.379 38.104 38.460 0.039 0.000 1.047 76 Y HN -0.007 nan 8.280 nan 0.000 0.522 77 G N 1.867 110.786 108.800 0.198 0.000 2.367 77 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.295 77 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.295 77 G C 0.028 175.012 174.900 0.140 0.000 1.019 77 G CA 0.349 45.523 45.100 0.123 0.000 1.224 77 G HN 0.491 nan 8.290 nan 0.000 0.510 78 I N -2.446 118.240 120.570 0.193 0.000 2.488 78 I HA 0.750 4.920 4.170 -0.000 0.000 0.299 78 I C 0.706 176.995 176.117 0.287 0.000 0.984 78 I CA -1.237 60.206 61.300 0.238 0.000 1.250 78 I CB 1.661 39.818 38.000 0.262 0.000 1.389 78 I HN 0.000 nan 8.210 nan 0.000 0.488 79 K N 2.467 123.011 120.400 0.240 0.000 2.353 79 K HA 0.144 4.464 4.320 -0.000 0.000 0.206 79 K C -0.172 176.612 176.600 0.305 0.000 1.191 79 K CA 0.375 56.783 56.287 0.201 0.000 0.897 79 K CB 0.138 32.692 32.500 0.089 0.000 1.283 79 K HN 0.830 nan 8.250 nan 0.000 0.477 80 N N 1.876 120.693 118.700 0.195 0.000 2.354 80 N HA 0.379 5.119 4.740 -0.000 0.000 0.287 80 N C -0.879 174.655 175.510 0.040 0.000 1.016 80 N CA -0.785 52.345 53.050 0.133 0.000 0.871 80 N CB 1.353 39.885 38.487 0.075 0.000 1.299 80 N HN 0.151 nan 8.380 nan 0.000 0.482 81 L N -1.548 119.649 121.223 -0.044 0.000 2.422 81 L HA 0.717 5.057 4.340 -0.000 0.000 0.264 81 L C -0.481 176.308 176.870 -0.134 0.000 0.984 81 L CA -1.006 53.749 54.840 -0.141 0.000 0.819 81 L CB 2.198 44.066 42.059 -0.317 0.000 1.330 81 L HN 0.381 nan 8.230 nan 0.000 0.410 82 E N 2.190 122.315 120.200 -0.124 0.000 2.318 82 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 82 E C -0.807 175.695 176.600 -0.162 0.000 1.069 82 E CA -0.794 55.536 56.400 -0.116 0.000 0.893 82 E CB 2.531 32.176 29.700 -0.091 0.000 1.076 82 E HN 0.452 nan 8.360 nan 0.000 0.414 83 V N 1.987 121.817 119.914 -0.139 0.000 2.495 83 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 83 V C -0.201 175.803 176.094 -0.150 0.000 1.031 83 V CA -0.601 61.607 62.300 -0.153 0.000 0.871 83 V CB 1.310 33.069 31.823 -0.106 0.000 0.988 83 V HN 0.600 nan 8.190 nan 0.000 0.432 84 M N 5.204 124.690 119.600 -0.191 0.000 2.142 84 M HA 0.521 5.001 4.480 -0.000 0.000 0.299 84 M C -1.169 175.090 176.300 -0.068 0.000 0.960 84 M CA -0.525 54.695 55.300 -0.133 0.000 0.920 84 M CB 2.049 34.546 32.600 -0.172 0.000 1.541 84 M HN 0.325 nan 8.290 nan 0.000 0.429 85 V N 3.293 123.175 119.914 -0.053 0.000 2.472 85 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 85 V C -0.256 175.799 176.094 -0.064 0.000 1.037 85 V CA -0.620 61.647 62.300 -0.055 0.000 0.908 85 V CB 1.887 33.672 31.823 -0.063 0.000 0.985 85 V HN 0.707 nan 8.190 nan 0.000 0.454 86 K N 2.819 123.156 120.400 -0.104 0.000 2.507 86 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 86 K C -0.052 176.385 176.600 -0.272 0.000 0.943 86 K CA 0.246 56.430 56.287 -0.173 0.000 0.808 86 K CB 1.663 34.047 32.500 -0.194 0.000 1.142 86 K HN 1.150 nan 8.250 nan 0.000 0.426 87 G N 4.119 112.789 108.800 -0.216 0.000 2.712 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G C -2.731 172.041 174.900 -0.213 0.000 1.321 87 G CA -0.827 44.142 45.100 -0.218 0.000 0.813 87 G HN 0.437 nan 8.290 nan 0.000 0.599 88 P HA 0.535 nan 4.420 nan 0.000 0.342 88 P C 1.103 178.082 177.300 -0.534 0.000 1.397 88 P CA 1.306 64.197 63.100 -0.349 0.000 0.838 88 P CB -0.188 31.293 31.700 -0.366 0.000 2.030 89 G N -0.388 107.934 108.800 -0.796 0.000 2.901 89 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.654 89 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.654 89 G C -2.596 172.124 174.900 -0.300 0.000 1.550 89 G CA -0.412 44.277 45.100 -0.684 0.000 0.978 89 G HN 0.570 nan 8.290 nan 0.000 0.566 90 P HA 0.288 nan 4.420 nan 0.000 0.271 90 P C 1.312 178.557 177.300 -0.091 0.000 1.238 90 P CA 1.625 64.666 63.100 -0.099 0.000 0.794 90 P CB 0.098 31.762 31.700 -0.060 0.000 0.959 91 G N 0.890 109.653 108.800 -0.060 0.000 2.220 91 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 91 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 91 G C 1.252 176.118 174.900 -0.056 0.000 0.977 91 G CA 0.702 45.772 45.100 -0.050 0.000 0.634 91 G HN 0.715 nan 8.290 nan 0.000 0.539 92 R N 0.857 121.310 120.500 -0.078 0.000 2.237 92 R HA 0.110 4.450 4.340 -0.000 0.000 0.219 92 R C 1.941 178.207 176.300 -0.058 0.000 1.080 92 R CA 1.954 58.005 56.100 -0.082 0.000 0.995 92 R CB -0.126 30.107 30.300 -0.112 0.000 0.875 92 R HN 0.623 nan 8.270 nan 0.000 0.462 93 E N -1.425 118.747 120.200 -0.045 0.000 2.571 93 E HA 0.018 4.368 4.350 -0.000 0.000 0.204 93 E C 1.316 177.905 176.600 -0.018 0.000 0.851 93 E CA 0.190 56.572 56.400 -0.030 0.000 1.358 93 E CB 0.012 29.696 29.700 -0.026 0.000 1.327 93 E HN 0.156 nan 8.360 nan 0.000 0.665 94 S N -0.124 115.566 115.700 -0.017 0.000 2.440 94 S HA -0.160 4.309 4.470 -0.000 0.000 0.240 94 S C 1.861 176.456 174.600 -0.008 0.000 1.014 94 S CA 1.899 60.096 58.200 -0.005 0.000 0.980 94 S CB -0.369 62.830 63.200 -0.002 0.000 0.775 94 S HN 0.378 nan 8.310 nan 0.000 0.499 95 T N 1.195 115.739 114.554 -0.017 0.000 2.937 95 T HA 0.086 4.436 4.350 -0.000 0.000 0.260 95 T C 1.688 176.385 174.700 -0.006 0.000 1.051 95 T CA 0.984 63.076 62.100 -0.013 0.000 1.141 95 T CB -0.384 68.473 68.868 -0.017 0.000 0.879 95 T HN 0.647 nan 8.240 nan 0.000 0.459 96 I N -0.012 120.552 120.570 -0.011 0.000 2.315 96 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 96 I C 2.380 178.505 176.117 0.014 0.000 1.117 96 I CA 0.958 62.255 61.300 -0.006 0.000 1.404 96 I CB -0.286 37.706 38.000 -0.014 0.000 1.071 96 I HN -0.026 nan 8.210 nan 0.000 0.419 97 R N 2.381 122.889 120.500 0.013 0.000 2.264 97 R HA -0.183 4.157 4.340 -0.000 0.000 0.223 97 R C 2.142 178.461 176.300 0.033 0.000 1.090 97 R CA 2.076 58.189 56.100 0.022 0.000 0.857 97 R CB -1.794 28.519 30.300 0.021 0.000 0.835 97 R HN 0.554 nan 8.270 nan 0.000 0.428 98 A N 0.738 123.576 122.820 0.030 0.000 2.176 98 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 98 A C 1.641 179.264 177.584 0.066 0.000 1.327 98 A CA 0.472 52.532 52.037 0.038 0.000 1.015 98 A CB -0.371 18.642 19.000 0.021 0.000 0.818 98 A HN 0.218 nan 8.150 nan 0.000 0.500 99 L N -0.701 120.569 121.223 0.078 0.000 2.614 99 L HA 0.135 4.475 4.340 -0.000 0.000 0.185 99 L C 2.162 179.156 176.870 0.206 0.000 1.098 99 L CA 1.385 56.306 54.840 0.135 0.000 0.852 99 L CB -0.577 41.513 42.059 0.053 0.000 1.213 99 L HN 0.565 nan 8.230 nan 0.000 0.491 100 N N 1.095 119.868 118.700 0.122 0.000 2.084 100 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 100 N C 0.934 176.503 175.510 0.099 0.000 1.030 100 N CA 1.480 54.604 53.050 0.124 0.000 0.849 100 N CB -0.049 38.477 38.487 0.065 0.000 1.012 100 N HN 0.272 nan 8.380 nan 0.000 0.423 101 A N -0.425 122.435 122.820 0.066 0.000 3.033 101 A HA 0.579 4.899 4.320 -0.000 0.000 0.250 101 A C 0.925 178.527 177.584 0.030 0.000 1.633 101 A CA 0.320 52.380 52.037 0.038 0.000 1.290 101 A CB -0.701 18.317 19.000 0.030 0.000 1.048 101 A HN 0.595 nan 8.150 nan 0.000 0.648 102 A N -1.352 121.483 122.820 0.024 0.000 2.334 102 A HA 0.538 4.858 4.320 -0.000 0.000 0.184 102 A C 1.172 178.670 177.584 -0.142 0.000 1.594 102 A CA 0.912 52.938 52.037 -0.018 0.000 1.162 102 A CB 0.152 19.181 19.000 0.049 0.000 1.426 102 A HN 1.748 nan 8.150 nan 0.000 0.494 103 G N -1.208 107.472 108.800 -0.200 0.000 3.216 103 G HA2 0.155 4.115 3.960 -0.000 0.000 0.221 103 G HA3 0.155 4.115 3.960 -0.000 0.000 0.221 103 G C -0.617 173.982 174.900 -0.501 0.000 0.949 103 G CA -0.323 44.559 45.100 -0.362 0.000 0.952 103 G HN 0.239 nan 8.290 nan 0.000 0.657 104 F N 0.886 120.834 119.950 -0.004 0.000 2.493 104 F HA 0.594 5.121 4.527 0.000 0.000 0.329 104 F C 0.717 176.513 175.800 -0.006 0.000 1.126 104 F CA -1.263 56.734 58.000 -0.005 0.000 0.937 104 F CB 1.887 40.881 39.000 -0.009 0.000 1.146 104 F HN -0.032 nan 8.300 nan 0.000 0.442 105 R N 5.082 125.701 120.500 0.198 0.000 3.701 105 R HA 0.197 4.537 4.340 -0.000 0.000 0.210 105 R C -0.006 176.350 176.300 0.094 0.000 1.598 105 R CA -0.325 55.840 56.100 0.109 0.000 1.427 105 R CB -0.353 29.991 30.300 0.073 0.000 1.339 105 R HN 0.703 nan 8.270 nan 0.000 0.720 106 I N 3.624 124.247 120.570 0.088 0.000 2.828 106 I HA -0.090 4.080 4.170 -0.000 0.000 0.292 106 I C 0.137 176.259 176.117 0.008 0.000 1.206 106 I CA 1.181 62.498 61.300 0.029 0.000 1.420 106 I CB 0.975 38.982 38.000 0.012 0.000 1.368 106 I HN 0.546 nan 8.210 nan 0.000 0.556 107 T N 7.823 122.370 114.554 -0.011 0.000 2.824 107 T HA 0.070 4.420 4.350 -0.000 0.000 0.238 107 T C 0.380 175.069 174.700 -0.018 0.000 1.067 107 T CA 0.549 62.643 62.100 -0.010 0.000 1.286 107 T CB -0.188 68.671 68.868 -0.014 0.000 0.980 107 T HN 0.729 nan 8.240 nan 0.000 0.414 108 N N 0.285 118.966 118.700 -0.031 0.000 2.314 108 N HA 0.570 5.310 4.740 -0.000 0.000 0.294 108 N C -1.248 174.235 175.510 -0.044 0.000 1.029 108 N CA -0.449 52.582 53.050 -0.031 0.000 0.845 108 N CB 2.067 40.537 38.487 -0.027 0.000 1.321 108 N HN 0.226 nan 8.380 nan 0.000 0.481 109 I N 0.985 121.532 120.570 -0.038 0.000 2.783 109 I HA 0.514 4.684 4.170 -0.000 0.000 0.312 109 I C 0.249 176.342 176.117 -0.040 0.000 0.988 109 I CA -0.439 60.835 61.300 -0.044 0.000 1.182 109 I CB 1.663 39.642 38.000 -0.036 0.000 1.368 109 I HN 0.616 nan 8.210 nan 0.000 0.511 110 T N -0.699 113.828 114.554 -0.045 0.000 2.977 110 T HA 0.202 4.552 4.350 -0.000 0.000 0.345 110 T C -1.456 173.222 174.700 -0.037 0.000 1.562 110 T CA -0.997 61.082 62.100 -0.036 0.000 1.090 110 T CB 1.875 70.723 68.868 -0.033 0.000 1.383 110 T HN 0.610 nan 8.240 nan 0.000 0.484 111 D N 1.888 122.271 120.400 -0.028 0.000 2.280 111 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 111 D C 0.973 177.260 176.300 -0.021 0.000 1.082 111 D CA -0.612 53.370 54.000 -0.030 0.000 0.834 111 D CB 1.811 42.594 40.800 -0.029 0.000 1.100 111 D HN 0.725 nan 8.370 nan 0.000 0.486 112 V N 0.956 120.857 119.914 -0.022 0.000 3.253 112 V HA 0.204 4.324 4.120 -0.000 0.000 0.320 112 V C 0.859 176.941 176.094 -0.020 0.000 1.442 112 V CA -0.069 62.225 62.300 -0.010 0.000 1.097 112 V CB -0.715 31.114 31.823 0.010 0.000 1.008 112 V HN 0.628 nan 8.190 nan 0.000 0.463 113 T N 0.963 115.495 114.554 -0.037 0.000 2.866 113 T HA 0.274 4.624 4.350 -0.000 0.000 0.293 113 T C -2.010 172.675 174.700 -0.025 0.000 1.005 113 T CA -0.421 61.649 62.100 -0.050 0.000 1.162 113 T CB 0.053 68.888 68.868 -0.057 0.000 0.968 113 T HN 0.423 nan 8.240 nan 0.000 0.530 114 P HA 0.377 nan 4.420 nan 0.000 0.271 114 P C -0.660 176.635 177.300 -0.009 0.000 1.216 114 P CA -0.548 62.542 63.100 -0.018 0.000 0.776 114 P CB 0.333 32.022 31.700 -0.019 0.000 0.881 115 I N 3.884 124.449 120.570 -0.008 0.000 2.560 115 I HA 0.201 4.371 4.170 -0.000 0.000 0.278 115 I C -2.198 173.916 176.117 -0.005 0.000 1.089 115 I CA -2.567 58.744 61.300 0.019 0.000 1.086 115 I CB 1.000 39.036 38.000 0.060 0.000 1.202 115 I HN 0.235 nan 8.210 nan 0.000 0.471 116 P HA 0.159 nan 4.420 nan 0.000 0.268 116 P C -0.047 177.277 177.300 0.039 0.000 1.205 116 P CA 0.002 63.048 63.100 -0.090 0.000 0.771 116 P CB 0.657 32.335 31.700 -0.037 0.000 0.858 117 H N 1.791 120.862 119.070 0.001 0.000 2.842 117 H HA 0.161 4.717 4.556 -0.000 0.000 0.312 117 H C 0.208 175.537 175.328 0.001 0.000 1.137 117 H CA -0.371 55.677 56.048 0.001 0.000 1.176 117 H CB -1.367 28.395 29.762 0.001 0.000 1.361 117 H HN 0.550 nan 8.280 nan 0.000 0.557 118 N N -0.031 118.724 118.700 0.092 0.000 2.744 118 N HA -0.113 4.627 4.740 -0.000 0.000 0.263 118 N C 0.782 176.310 175.510 0.030 0.000 1.150 118 N CA 0.263 53.343 53.050 0.050 0.000 0.668 118 N CB -0.673 37.843 38.487 0.048 0.000 0.908 118 N HN 0.621 nan 8.380 nan 0.000 0.562 119 G N -0.219 108.588 108.800 0.011 0.000 2.728 119 G HA2 0.153 4.113 3.960 -0.000 0.000 0.223 119 G HA3 0.153 4.113 3.960 -0.000 0.000 0.223 119 G C 0.630 175.531 174.900 0.001 0.000 1.379 119 G CA 0.598 45.699 45.100 0.002 0.000 0.870 119 G HN 0.506 nan 8.290 nan 0.000 0.591 120 C N 0.258 119.556 119.300 -0.002 0.000 2.422 120 C HA 0.635 5.095 4.460 -0.000 0.000 0.364 120 C C 0.788 175.778 174.990 0.001 0.000 1.251 120 C CA -0.797 58.220 59.018 -0.002 0.000 2.441 120 C CB 0.890 28.628 27.740 -0.004 0.000 2.393 120 C HN 0.536 nan 8.230 nan 0.000 0.606 121 R N 2.535 123.035 120.500 0.000 0.000 2.216 121 R HA 0.312 4.652 4.340 -0.000 0.000 0.332 121 R C -2.048 174.252 176.300 -0.001 0.000 1.056 121 R CA -0.595 55.506 56.100 0.000 0.000 0.901 121 R CB 0.298 30.597 30.300 -0.001 0.000 1.039 121 R HN 0.624 nan 8.270 nan 0.000 0.456 122 P HA 0.184 nan 4.420 nan 0.000 0.272 122 P C -2.513 174.784 177.300 -0.005 0.000 1.230 122 P CA -1.102 61.997 63.100 -0.002 0.000 0.788 122 P CB 0.095 31.794 31.700 -0.001 0.000 0.949 123 P HA 0.035 nan 4.420 nan 0.000 0.266 123 P C 0.758 178.051 177.300 -0.012 0.000 1.195 123 P CA -0.088 63.006 63.100 -0.009 0.000 0.768 123 P CB 1.138 32.831 31.700 -0.010 0.000 0.838 124 K N 2.596 122.989 120.400 -0.011 0.000 1.968 124 K HA -0.071 4.249 4.320 -0.000 0.000 0.215 124 K C 0.995 177.585 176.600 -0.016 0.000 1.040 124 K CA 0.948 57.228 56.287 -0.012 0.000 0.959 124 K CB -0.572 31.922 32.500 -0.010 0.000 0.740 124 K HN 0.583 nan 8.250 nan 0.000 0.443 125 K N 1.508 121.899 120.400 -0.015 0.000 2.581 125 K HA -0.205 4.115 4.320 -0.000 0.000 0.273 125 K C -0.320 176.266 176.600 -0.024 0.000 0.977 125 K CA 0.995 57.271 56.287 -0.017 0.000 0.981 125 K CB 0.157 32.648 32.500 -0.015 0.000 0.859 125 K HN 0.368 nan 8.250 nan 0.000 0.512 126 R N 0.145 120.631 120.500 -0.024 0.000 2.506 126 R HA -0.061 4.279 4.340 -0.000 0.000 0.372 126 R C -0.918 175.366 176.300 -0.026 0.000 0.980 126 R CA -0.141 55.941 56.100 -0.030 0.000 0.687 126 R CB -1.256 29.019 30.300 -0.042 0.000 1.813 126 R HN 0.679 nan 8.270 nan 0.000 0.421 127 R N 1.054 121.542 120.500 -0.020 0.000 2.309 127 R HA 0.372 4.712 4.340 -0.000 0.000 0.331 127 R C 0.397 176.687 176.300 -0.017 0.000 1.116 127 R CA 0.126 56.216 56.100 -0.017 0.000 0.970 127 R CB 0.495 30.787 30.300 -0.013 0.000 1.024 127 R HN 0.188 nan 8.270 nan 0.000 0.472 128 V N 0.000 119.903 119.914 -0.018 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556