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 1jfm_1_D DATA FIRST_RESID 1 DATA SEQUENCE DAHSLRcNLT IKDPTPADPL WYEAKcFVGE ILILHLSNIN KTMTSGDPGE DATA SEQUENCE TANATEVKKc LTQPLKNLCQ KLRNKVSNTK VDTHKTNGYP HLQVTMIYPQ DATA SEQUENCE SQGRTPSATW EFNISDSYFF TFYTENMSWR SANDESGVIM NKWKDDGEFV DATA SEQUENCE KQLKFLIHEc SQKMDEFLKQ SKEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 2 A N -0.134 122.645 122.820 -0.068 0.000 2.602 2 A HA 0.749 5.069 4.320 0.000 0.000 0.290 2 A C -1.039 176.493 177.584 -0.087 0.000 1.114 2 A CA -0.360 51.648 52.037 -0.048 0.000 0.683 2 A CB 1.958 20.929 19.000 -0.049 0.000 1.281 2 A HN 0.345 nan 8.150 nan 0.000 0.416 3 H N -0.932 118.134 119.070 -0.007 0.000 3.619 3 H HA 0.756 5.312 4.556 0.000 0.000 0.314 3 H C -0.827 174.508 175.328 0.011 0.000 1.587 3 H CA 0.471 56.525 56.048 0.011 0.000 1.172 3 H CB 1.299 31.082 29.762 0.035 0.000 1.730 3 H HN 1.337 nan 8.280 nan 0.000 0.780 4 S N 0.338 116.206 115.700 0.281 0.000 2.565 4 S HA 0.459 4.929 4.470 0.000 0.000 0.269 4 S C -1.597 173.063 174.600 0.100 0.000 1.153 4 S CA -0.898 57.380 58.200 0.129 0.000 0.835 4 S CB 1.916 65.157 63.200 0.069 0.000 1.122 4 S HN 0.527 nan 8.310 nan 0.000 0.462 5 L N 1.575 122.852 121.223 0.091 0.000 2.295 5 L HA 0.707 5.047 4.340 0.000 0.000 0.285 5 L C -0.611 176.200 176.870 -0.098 0.000 1.035 5 L CA -0.600 54.254 54.840 0.022 0.000 0.806 5 L CB 0.852 42.948 42.059 0.061 0.000 1.214 5 L HN 0.783 nan 8.230 nan 0.000 0.426 6 R N 4.436 124.785 120.500 -0.253 0.000 2.561 6 R HA 0.528 4.868 4.340 0.000 0.000 0.297 6 R C -1.504 174.376 176.300 -0.699 0.000 0.969 6 R CA -0.714 55.152 56.100 -0.391 0.000 0.879 6 R CB 1.798 31.964 30.300 -0.223 0.000 1.178 6 R HN 0.574 nan 8.270 nan 0.000 0.445 7 c N 1.747 120.047 118.600 -0.500 0.000 2.382 7 c HA 0.425 4.995 4.570 0.000 0.000 0.327 7 c C -0.034 173.865 174.090 -0.318 0.000 1.250 7 c CA -0.713 55.345 56.329 -0.451 0.000 1.707 7 c CB 0.905 43.228 42.510 -0.310 0.000 2.272 7 c HN 0.820 nan 8.230 nan 0.000 0.506 8 N N 2.207 120.763 118.700 -0.240 0.000 2.483 8 N HA 0.541 5.281 4.740 0.000 0.000 0.267 8 N C -1.527 173.963 175.510 -0.034 0.000 0.998 8 N CA -0.606 52.391 53.050 -0.089 0.000 0.918 8 N CB 1.084 39.574 38.487 0.005 0.000 1.215 8 N HN 0.338 nan 8.380 nan 0.000 0.500 9 L N 2.067 123.293 121.223 0.004 0.000 2.296 9 L HA 0.462 4.802 4.340 0.000 0.000 0.286 9 L C 0.190 177.094 176.870 0.056 0.000 1.023 9 L CA -0.196 54.674 54.840 0.051 0.000 0.812 9 L CB 1.556 43.668 42.059 0.088 0.000 1.223 9 L HN 0.421 nan 8.230 nan 0.000 0.421 10 T N 4.606 119.202 114.554 0.069 0.000 2.812 10 T HA 0.698 5.048 4.350 0.000 0.000 0.282 10 T C -0.274 174.482 174.700 0.095 0.000 0.990 10 T CA -0.282 61.834 62.100 0.027 0.000 0.960 10 T CB 1.092 69.989 68.868 0.048 0.000 0.948 10 T HN 0.247 nan 8.240 nan 0.000 0.438 11 I N 3.650 124.259 120.570 0.065 0.000 2.569 11 I HA 0.592 4.762 4.170 0.000 0.000 0.296 11 I C -0.052 176.174 176.117 0.182 0.000 1.028 11 I CA -0.911 60.518 61.300 0.214 0.000 1.082 11 I CB 2.127 40.285 38.000 0.263 0.000 1.264 11 I HN 0.682 nan 8.210 nan 0.000 0.429 12 K N 3.314 123.886 120.400 0.286 0.000 2.210 12 K HA 0.545 4.865 4.320 0.000 0.000 0.256 12 K C -1.829 174.910 176.600 0.231 0.000 0.854 12 K CA -1.031 55.417 56.287 0.269 0.000 0.706 12 K CB 1.056 33.731 32.500 0.292 0.000 1.474 12 K HN 0.211 nan 8.250 nan 0.000 0.371 13 D N 1.355 121.856 120.400 0.167 0.000 2.505 13 D HA 0.240 4.880 4.640 0.000 0.000 0.249 13 D C -1.943 174.400 176.300 0.071 0.000 1.082 13 D CA -1.470 52.560 54.000 0.050 0.000 0.839 13 D CB 1.790 42.598 40.800 0.014 0.000 1.317 13 D HN 0.214 nan 8.370 nan 0.000 0.497 14 P HA -0.171 nan 4.420 nan 0.000 0.203 14 P C -0.124 177.200 177.300 0.039 0.000 0.967 14 P CA 0.907 64.042 63.100 0.060 0.000 0.946 14 P CB -0.755 30.972 31.700 0.045 0.000 0.690 15 T N -0.647 113.917 114.554 0.016 0.000 1.910 15 T HA -0.116 4.234 4.350 0.000 0.000 0.425 15 T C -2.313 172.401 174.700 0.023 0.000 1.011 15 T CA -0.490 61.619 62.100 0.016 0.000 2.212 15 T CB -2.207 66.666 68.868 0.009 0.000 1.335 15 T HN 0.270 nan 8.240 nan 0.000 0.394 16 P HA 0.042 nan 4.420 nan 0.000 0.250 16 P C 0.730 178.041 177.300 0.019 0.000 1.095 16 P CA 1.573 64.684 63.100 0.018 0.000 0.774 16 P CB -0.664 31.045 31.700 0.014 0.000 0.678 17 A N 2.591 125.423 122.820 0.019 0.000 3.568 17 A HA -0.007 4.313 4.320 0.000 0.000 0.199 17 A C -0.309 177.287 177.584 0.020 0.000 1.298 17 A CA 0.299 52.347 52.037 0.019 0.000 1.176 17 A CB -0.774 18.239 19.000 0.022 0.000 0.812 17 A HN 0.441 nan 8.150 nan 0.000 0.391 18 D N -0.588 119.827 120.400 0.026 0.000 2.351 18 D HA 0.456 5.096 4.640 0.000 0.000 0.235 18 D C -2.325 173.997 176.300 0.036 0.000 1.331 18 D CA -0.691 53.325 54.000 0.027 0.000 0.959 18 D CB 1.904 42.722 40.800 0.031 0.000 1.432 18 D HN 0.024 nan 8.370 nan 0.000 0.544 19 P HA -0.082 nan 4.420 nan 0.000 0.221 19 P C 1.096 178.441 177.300 0.075 0.000 1.145 19 P CA 0.134 63.266 63.100 0.054 0.000 0.795 19 P CB 0.304 32.030 31.700 0.042 0.000 0.775 20 L N 2.307 123.536 121.223 0.010 0.000 2.937 20 L HA -0.096 4.244 4.340 0.000 0.000 0.294 20 L C 1.463 178.348 176.870 0.026 0.000 1.059 20 L CA -0.066 54.732 54.840 -0.071 0.000 1.117 20 L CB -0.648 41.365 42.059 -0.076 0.000 1.526 20 L HN 0.239 nan 8.230 nan 0.000 0.437 21 W N 5.193 126.480 121.300 -0.022 0.000 3.077 21 W HA 0.030 4.690 4.660 0.000 0.000 0.245 21 W C -0.376 176.240 176.519 0.163 0.000 1.316 21 W CA -0.400 56.977 57.345 0.054 0.000 1.537 21 W CB -0.808 28.684 29.460 0.052 0.000 1.131 21 W HN 0.570 nan 8.180 nan 0.000 0.695 22 Y N -0.800 119.364 120.300 -0.225 0.000 2.583 22 Y HA 0.614 5.164 4.550 0.000 0.000 0.330 22 Y C -1.967 173.781 175.900 -0.253 0.000 1.185 22 Y CA -2.204 55.747 58.100 -0.248 0.000 1.107 22 Y CB 0.425 38.597 38.460 -0.481 0.000 1.344 22 Y HN 0.017 nan 8.280 nan 0.000 0.463 23 E N 2.402 122.639 120.200 0.062 0.000 2.331 23 E HA 0.837 5.187 4.350 0.000 0.000 0.275 23 E C -1.800 174.855 176.600 0.091 0.000 0.895 23 E CA -1.223 55.159 56.400 -0.031 0.000 0.753 23 E CB 2.240 31.899 29.700 -0.068 0.000 1.216 23 E HN 1.045 nan 8.360 nan 0.000 0.434 24 A N 3.690 126.539 122.820 0.049 0.000 2.353 24 A HA 0.562 4.882 4.320 0.000 0.000 0.299 24 A C -1.166 176.356 177.584 -0.105 0.000 1.089 24 A CA -0.677 51.366 52.037 0.010 0.000 0.736 24 A CB 0.974 20.025 19.000 0.085 0.000 1.195 24 A HN 0.445 nan 8.150 nan 0.000 0.447 25 K N 1.795 122.113 120.400 -0.137 0.000 2.579 25 K HA 0.506 4.826 4.320 0.000 0.000 0.250 25 K C -1.286 175.175 176.600 -0.232 0.000 0.952 25 K CA -0.358 55.852 56.287 -0.128 0.000 0.857 25 K CB 1.718 34.184 32.500 -0.057 0.000 1.123 25 K HN 0.736 nan 8.250 nan 0.000 0.433 26 c N 2.694 121.140 118.600 -0.256 0.000 2.399 26 c HA 0.775 5.345 4.570 0.000 0.000 0.348 26 c C -0.586 173.269 174.090 -0.392 0.000 1.183 26 c CA -0.839 55.175 56.329 -0.525 0.000 2.023 26 c CB -0.413 41.897 42.510 -0.334 0.000 2.361 26 c HN 0.876 nan 8.230 nan 0.000 0.521 27 F N -1.081 118.820 119.950 -0.083 0.000 2.703 27 F HA 0.628 5.155 4.527 0.000 0.000 0.308 27 F C -0.435 175.323 175.800 -0.070 0.000 1.126 27 F CA -1.080 56.877 58.000 -0.072 0.000 0.959 27 F CB 0.105 39.068 39.000 -0.063 0.000 1.297 27 F HN 0.266 nan 8.300 nan 0.000 0.441 28 V N 1.480 121.516 119.914 0.202 0.000 2.686 28 V HA 0.285 4.405 4.120 0.000 0.000 0.213 28 V C 1.914 177.903 176.094 -0.174 0.000 1.163 28 V CA 1.260 63.610 62.300 0.083 0.000 1.208 28 V CB -0.417 31.535 31.823 0.216 0.000 0.840 28 V HN 1.078 nan 8.190 nan 0.000 0.505 29 G N -0.073 108.535 108.800 -0.319 0.000 2.813 29 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 29 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 29 G C 0.679 175.440 174.900 -0.232 0.000 1.395 29 G CA 0.838 45.568 45.100 -0.616 0.000 0.849 29 G HN 0.569 nan 8.290 nan 0.000 0.617 30 E N -0.126 120.013 120.200 -0.101 0.000 3.191 30 E HA 0.242 4.592 4.350 0.000 0.000 0.192 30 E C -0.585 175.977 176.600 -0.065 0.000 0.972 30 E CA -0.101 56.216 56.400 -0.138 0.000 1.266 30 E CB 0.858 30.499 29.700 -0.099 0.000 1.076 30 E HN 0.390 nan 8.360 nan 0.000 0.462 31 I N 1.778 122.360 120.570 0.020 0.000 2.330 31 I HA 0.273 4.443 4.170 0.000 0.000 0.289 31 I C 0.197 176.395 176.117 0.135 0.000 1.001 31 I CA -0.824 60.522 61.300 0.076 0.000 1.193 31 I CB 1.578 39.654 38.000 0.126 0.000 1.345 31 I HN -0.009 nan 8.210 nan 0.000 0.461 32 L N 6.797 128.088 121.223 0.113 0.000 2.410 32 L HA 0.272 4.612 4.340 0.000 0.000 0.273 32 L C 0.638 177.555 176.870 0.077 0.000 1.144 32 L CA 0.315 55.248 54.840 0.156 0.000 0.863 32 L CB 0.773 42.912 42.059 0.134 0.000 1.140 32 L HN 0.701 nan 8.230 nan 0.000 0.463 33 I N 5.305 125.892 120.570 0.029 0.000 3.081 33 I HA 0.143 4.313 4.170 0.000 0.000 0.274 33 I C 0.212 176.287 176.117 -0.070 0.000 1.178 33 I CA 0.318 61.560 61.300 -0.096 0.000 1.460 33 I CB 0.454 38.321 38.000 -0.223 0.000 1.137 33 I HN 0.526 nan 8.210 nan 0.000 0.443 34 L N -0.645 120.566 121.223 -0.019 0.000 2.653 34 L HA 0.468 4.808 4.340 0.000 0.000 0.257 34 L C -1.781 175.144 176.870 0.092 0.000 0.969 34 L CA -0.685 54.161 54.840 0.010 0.000 0.869 34 L CB 2.394 44.427 42.059 -0.043 0.000 1.439 34 L HN 0.020 nan 8.230 nan 0.000 0.414 35 H N 3.553 122.616 119.070 -0.012 0.000 3.224 35 H HA 0.583 5.139 4.556 0.000 0.000 0.331 35 H C -1.995 173.327 175.328 -0.010 0.000 1.002 35 H CA -0.577 55.471 56.048 0.000 0.000 1.473 35 H CB 1.436 31.202 29.762 0.006 0.000 1.830 35 H HN 0.595 nan 8.280 nan 0.000 0.485 36 L N 3.466 124.865 121.223 0.294 0.000 2.333 36 L HA 0.666 5.006 4.340 0.000 0.000 0.269 36 L C -0.021 176.906 176.870 0.094 0.000 1.010 36 L CA -0.541 54.416 54.840 0.195 0.000 0.818 36 L CB 2.087 44.264 42.059 0.198 0.000 1.306 36 L HN 0.576 nan 8.230 nan 0.000 0.430 37 S N -0.602 115.002 115.700 -0.161 0.000 2.703 37 S HA 0.343 4.813 4.470 0.000 0.000 0.273 37 S C -0.948 173.238 174.600 -0.690 0.000 1.178 37 S CA -0.735 57.141 58.200 -0.541 0.000 0.838 37 S CB 1.184 64.249 63.200 -0.226 0.000 1.178 37 S HN 0.665 nan 8.310 nan 0.000 0.494 38 N N 1.325 119.586 118.700 -0.732 0.000 2.346 38 N HA 0.258 4.998 4.740 0.000 0.000 0.225 38 N C -0.623 174.757 175.510 -0.217 0.000 1.144 38 N CA 0.319 53.085 53.050 -0.473 0.000 0.837 38 N CB -0.075 38.139 38.487 -0.456 0.000 1.069 38 N HN 0.447 nan 8.380 nan 0.000 0.487 39 I N 0.770 121.224 120.570 -0.193 0.000 2.406 39 I HA 0.158 4.328 4.170 0.000 0.000 0.290 39 I C 0.964 177.030 176.117 -0.086 0.000 0.999 39 I CA -0.757 60.474 61.300 -0.115 0.000 1.124 39 I CB 1.456 39.390 38.000 -0.110 0.000 1.289 39 I HN -0.165 nan 8.210 nan 0.000 0.441 40 N N 4.319 122.985 118.700 -0.056 0.000 2.471 40 N HA -0.232 4.508 4.740 0.000 0.000 0.198 40 N C 0.807 176.296 175.510 -0.035 0.000 1.016 40 N CA 1.616 54.643 53.050 -0.038 0.000 0.915 40 N CB 0.025 38.496 38.487 -0.025 0.000 0.948 40 N HN 0.663 nan 8.380 nan 0.000 0.453 41 K N -1.154 119.219 120.400 -0.045 0.000 2.830 41 K HA 0.182 4.502 4.320 0.000 0.000 0.250 41 K C 0.567 177.145 176.600 -0.037 0.000 1.395 41 K CA 0.546 56.812 56.287 -0.036 0.000 0.886 41 K CB 0.414 32.893 32.500 -0.034 0.000 1.889 41 K HN 0.027 nan 8.250 nan 0.000 0.368 42 T N 0.061 114.588 114.554 -0.046 0.000 2.647 42 T HA 0.449 4.799 4.350 0.000 0.000 0.295 42 T C -0.521 174.143 174.700 -0.060 0.000 1.126 42 T CA -1.021 61.054 62.100 -0.043 0.000 1.040 42 T CB 1.026 69.876 68.868 -0.030 0.000 1.472 42 T HN 0.123 nan 8.240 nan 0.000 0.500 43 M N 0.744 120.314 119.600 -0.050 0.000 2.840 43 M HA 0.681 5.161 4.480 0.000 0.000 0.283 43 M C -0.505 175.770 176.300 -0.043 0.000 1.136 43 M CA -0.761 54.504 55.300 -0.058 0.000 0.857 43 M CB 0.043 32.616 32.600 -0.044 0.000 1.644 43 M HN 0.796 nan 8.290 nan 0.000 0.520 44 T N -0.782 113.750 114.554 -0.036 0.000 3.060 44 T HA 0.485 4.835 4.350 0.000 0.000 0.367 44 T C 0.428 175.124 174.700 -0.008 0.000 1.229 44 T CA -0.376 61.711 62.100 -0.022 0.000 1.104 44 T CB -0.024 68.830 68.868 -0.023 0.000 1.083 44 T HN 0.806 nan 8.240 nan 0.000 0.524 45 S N 3.125 118.822 115.700 -0.006 0.000 3.246 45 S HA 0.493 4.964 4.470 0.000 0.000 0.265 45 S C 0.865 175.470 174.600 0.009 0.000 1.532 45 S CA 0.153 58.355 58.200 0.002 0.000 1.167 45 S CB -0.762 62.439 63.200 0.001 0.000 0.717 45 S HN 1.736 nan 8.310 nan 0.000 0.433 46 G N -1.650 107.157 108.800 0.012 0.000 2.579 46 G HA2 0.455 4.415 3.960 0.000 0.000 0.292 46 G HA3 0.455 4.415 3.960 0.000 0.000 0.292 46 G C -0.621 174.288 174.900 0.016 0.000 1.484 46 G CA -0.176 44.933 45.100 0.016 0.000 0.813 46 G HN 0.515 nan 8.290 nan 0.000 0.515 47 D N -0.362 120.047 120.400 0.015 0.000 2.305 47 D HA 0.161 4.801 4.640 0.000 0.000 0.206 47 D C 0.615 176.925 176.300 0.016 0.000 0.974 47 D CA 0.737 54.745 54.000 0.013 0.000 0.871 47 D CB -0.014 40.792 40.800 0.010 0.000 0.947 47 D HN 0.389 nan 8.370 nan 0.000 0.516 48 P HA 0.286 nan 4.420 nan 0.000 0.323 48 P C 0.132 177.448 177.300 0.026 0.000 1.435 48 P CA 0.219 63.333 63.100 0.023 0.000 0.853 48 P CB -0.028 31.689 31.700 0.028 0.000 2.066 49 G N -0.752 108.068 108.800 0.034 0.000 4.024 49 G HA2 0.256 4.216 3.960 0.000 0.000 0.237 49 G HA3 0.256 4.216 3.960 0.000 0.000 0.237 49 G C -0.351 174.575 174.900 0.044 0.000 3.869 49 G CA -0.194 44.928 45.100 0.037 0.000 0.560 49 G HN 0.425 nan 8.290 nan 0.000 0.230 50 E N -0.174 120.068 120.200 0.070 0.000 2.744 50 E HA 0.114 4.464 4.350 0.000 0.000 0.210 50 E C 1.962 178.675 176.600 0.188 0.000 0.950 50 E CA 0.788 57.239 56.400 0.084 0.000 1.282 50 E CB 0.417 30.135 29.700 0.029 0.000 1.123 50 E HN 0.338 nan 8.360 nan 0.000 0.544 51 T N -2.351 112.299 114.554 0.161 0.000 3.160 51 T HA 0.157 4.507 4.350 0.000 0.000 0.257 51 T C 1.757 176.523 174.700 0.110 0.000 1.147 51 T CA 0.630 62.829 62.100 0.165 0.000 1.064 51 T CB 0.180 69.099 68.868 0.086 0.000 0.949 51 T HN 0.121 nan 8.240 nan 0.000 0.526 52 A N 3.148 126.034 122.820 0.110 0.000 1.883 52 A HA -0.140 4.180 4.320 0.000 0.000 0.217 52 A C 2.319 179.958 177.584 0.090 0.000 1.186 52 A CA 1.704 53.786 52.037 0.075 0.000 0.624 52 A CB -0.897 18.141 19.000 0.063 0.000 0.822 52 A HN 0.718 nan 8.150 nan 0.000 0.444 53 N N -0.146 118.661 118.700 0.178 0.000 2.409 53 N HA 0.062 4.803 4.740 0.000 0.000 0.179 53 N C 1.804 177.392 175.510 0.130 0.000 1.032 53 N CA 0.633 53.818 53.050 0.225 0.000 0.898 53 N CB -0.131 38.581 38.487 0.375 0.000 0.971 53 N HN 0.512 nan 8.380 nan 0.000 0.441 54 A N 1.222 124.069 122.820 0.045 0.000 1.929 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.413 179.865 177.584 -0.220 0.000 1.176 54 A CA 1.682 53.482 52.037 -0.395 0.000 0.628 54 A CB -0.824 18.030 19.000 -0.243 0.000 0.816 54 A HN 0.397 nan 8.150 nan 0.000 0.444 55 T N -2.797 111.707 114.554 -0.083 0.000 2.985 55 T HA -0.033 4.317 4.350 0.000 0.000 0.266 55 T C 1.632 176.297 174.700 -0.058 0.000 1.076 55 T CA 1.359 63.422 62.100 -0.062 0.000 1.135 55 T CB -0.101 68.752 68.868 -0.024 0.000 0.890 55 T HN 0.341 nan 8.240 nan 0.000 0.480 56 E N 1.171 121.346 120.200 -0.042 0.000 2.106 56 E HA -0.027 4.323 4.350 0.000 0.000 0.192 56 E C 2.033 178.596 176.600 -0.062 0.000 0.984 56 E CA 0.743 57.124 56.400 -0.031 0.000 0.806 56 E CB -0.591 29.111 29.700 0.002 0.000 0.750 56 E HN 0.401 nan 8.360 nan 0.000 0.458 57 V N 0.378 120.225 119.914 -0.111 0.000 2.407 57 V HA -0.128 3.992 4.120 0.000 0.000 0.245 57 V C 2.371 178.377 176.094 -0.146 0.000 1.041 57 V CA 1.693 63.902 62.300 -0.151 0.000 1.040 57 V CB -0.416 31.254 31.823 -0.255 0.000 0.671 57 V HN 0.242 nan 8.190 nan 0.000 0.455 58 K N 0.391 120.696 120.400 -0.158 0.000 2.074 58 K HA -0.266 4.054 4.320 0.000 0.000 0.209 58 K C 2.194 178.751 176.600 -0.072 0.000 1.048 58 K CA 1.839 58.055 56.287 -0.117 0.000 0.926 58 K CB -0.116 32.322 32.500 -0.103 0.000 0.713 58 K HN 0.391 nan 8.250 nan 0.000 0.444 59 K N -0.041 120.323 120.400 -0.060 0.000 2.057 59 K HA -0.161 4.159 4.320 0.000 0.000 0.207 59 K C 2.399 178.978 176.600 -0.034 0.000 1.049 59 K CA 1.382 57.646 56.287 -0.037 0.000 0.931 59 K CB -0.355 32.127 32.500 -0.030 0.000 0.714 59 K HN 0.285 nan 8.250 nan 0.000 0.440 60 c N 1.236 119.808 118.600 -0.047 0.000 2.432 60 c HA -0.060 4.510 4.570 0.000 0.000 0.277 60 c C 2.488 176.559 174.090 -0.032 0.000 1.249 60 c CA 0.640 56.944 56.329 -0.042 0.000 1.725 60 c CB -0.906 41.567 42.510 -0.062 0.000 2.028 60 c HN 0.362 nan 8.230 nan 0.000 0.477 61 L N 0.121 121.314 121.223 -0.050 0.000 2.005 61 L HA -0.102 4.238 4.340 0.000 0.000 0.207 61 L C 2.683 179.547 176.870 -0.010 0.000 1.072 61 L CA 2.008 56.827 54.840 -0.035 0.000 0.744 61 L CB -1.506 40.510 42.059 -0.072 0.000 0.895 61 L HN 0.316 nan 8.230 nan 0.000 0.433 62 T N -0.614 113.931 114.554 -0.016 0.000 2.515 62 T HA -0.376 3.975 4.350 0.000 0.000 0.246 62 T C 1.884 176.595 174.700 0.017 0.000 1.268 62 T CA 2.079 64.181 62.100 0.003 0.000 1.136 62 T CB -0.345 68.524 68.868 0.001 0.000 0.847 62 T HN 0.295 nan 8.240 nan 0.000 0.442 63 Q N 0.138 119.949 119.800 0.019 0.000 2.049 63 Q HA 0.017 4.357 4.340 0.000 0.000 0.198 63 Q C -0.178 175.841 176.000 0.032 0.000 0.971 63 Q CA 1.594 57.413 55.803 0.027 0.000 0.833 63 Q CB -1.545 27.210 28.738 0.029 0.000 0.896 63 Q HN 0.402 nan 8.270 nan 0.000 0.434 64 P HA -0.174 nan 4.420 nan 0.000 0.217 64 P C 1.447 178.780 177.300 0.054 0.000 1.151 64 P CA 1.218 64.354 63.100 0.060 0.000 0.849 64 P CB -0.144 31.602 31.700 0.077 0.000 0.787 65 L N -0.994 120.256 121.223 0.044 0.000 2.027 65 L HA -0.163 4.178 4.340 0.000 0.000 0.206 65 L C 2.378 179.224 176.870 -0.040 0.000 1.074 65 L CA 1.632 56.490 54.840 0.031 0.000 0.745 65 L CB -0.710 41.364 42.059 0.025 0.000 0.898 65 L HN -0.049 nan 8.230 nan 0.000 0.433 66 K N 0.021 120.396 120.400 -0.042 0.000 2.032 66 K HA -0.196 4.124 4.320 0.000 0.000 0.209 66 K C 1.895 178.453 176.600 -0.071 0.000 1.048 66 K CA 1.755 57.983 56.287 -0.098 0.000 0.927 66 K CB -0.281 32.222 32.500 0.005 0.000 0.712 66 K HN 0.229 nan 8.250 nan 0.000 0.441 67 N N 1.226 119.923 118.700 -0.005 0.000 2.061 67 N HA -0.179 4.562 4.740 0.000 0.000 0.193 67 N C 1.682 177.198 175.510 0.010 0.000 1.030 67 N CA 0.922 53.983 53.050 0.018 0.000 0.856 67 N CB -0.316 38.191 38.487 0.033 0.000 1.023 67 N HN 0.105 nan 8.380 nan 0.000 0.424 68 L N -0.018 121.206 121.223 0.001 0.000 2.046 68 L HA -0.215 4.125 4.340 0.000 0.000 0.208 68 L C 1.802 178.685 176.870 0.022 0.000 1.077 68 L CA 1.273 56.123 54.840 0.018 0.000 0.747 68 L CB -0.259 41.812 42.059 0.021 0.000 0.896 68 L HN 0.303 nan 8.230 nan 0.000 0.432 69 C N -0.921 118.334 119.300 -0.076 0.000 2.429 69 C HA -0.148 4.312 4.460 0.000 0.000 0.277 69 C C 2.728 177.792 174.990 0.122 0.000 1.262 69 C CA 0.210 59.165 59.018 -0.105 0.000 1.733 69 C CB -0.808 26.505 27.740 -0.712 0.000 2.010 69 C HN 0.555 nan 8.230 nan 0.000 0.483 70 Q N 1.017 120.887 119.800 0.117 0.000 2.112 70 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 70 Q C 2.163 178.186 176.000 0.039 0.000 0.987 70 Q CA 1.812 57.727 55.803 0.187 0.000 0.858 70 Q CB -0.376 28.439 28.738 0.129 0.000 0.905 70 Q HN 0.750 nan 8.270 nan 0.000 0.420 71 K N -0.053 120.355 120.400 0.014 0.000 2.243 71 K HA 0.031 4.351 4.320 0.000 0.000 0.201 71 K C 2.086 178.609 176.600 -0.127 0.000 1.051 71 K CA 0.277 56.531 56.287 -0.055 0.000 0.970 71 K CB 0.041 32.534 32.500 -0.012 0.000 0.755 71 K HN 0.098 nan 8.250 nan 0.000 0.465 72 L N 0.525 121.725 121.223 -0.039 0.000 2.141 72 L HA -0.063 4.277 4.340 0.000 0.000 0.209 72 L C 2.684 179.506 176.870 -0.080 0.000 1.094 72 L CA 0.999 55.788 54.840 -0.085 0.000 0.763 72 L CB -0.335 41.791 42.059 0.112 0.000 0.908 72 L HN 0.250 nan 8.230 nan 0.000 0.437 73 R N 0.577 121.083 120.500 0.009 0.000 2.075 73 R HA -0.164 4.176 4.340 0.000 0.000 0.232 73 R C 2.039 178.273 176.300 -0.110 0.000 1.126 73 R CA 1.845 57.936 56.100 -0.014 0.000 0.963 73 R CB -0.047 30.137 30.300 -0.193 0.000 0.858 73 R HN 0.317 nan 8.270 nan 0.000 0.435 74 N N 0.665 119.261 118.700 -0.172 0.000 2.069 74 N HA -0.180 4.561 4.740 0.000 0.000 0.191 74 N C 1.511 176.851 175.510 -0.283 0.000 1.031 74 N CA 1.503 54.432 53.050 -0.200 0.000 0.852 74 N CB -0.193 38.174 38.487 -0.201 0.000 1.018 74 N HN 0.084 nan 8.380 nan 0.000 0.423 75 K N 0.427 120.556 120.400 -0.451 0.000 2.032 75 K HA -0.058 4.263 4.320 0.000 0.000 0.209 75 K C 1.527 177.808 176.600 -0.533 0.000 1.048 75 K CA 0.892 56.716 56.287 -0.771 0.000 0.927 75 K CB -0.353 31.273 32.500 -1.457 0.000 0.712 75 K HN 0.229 nan 8.250 nan 0.000 0.441 76 V N -2.076 117.668 119.914 -0.283 0.000 3.510 76 V HA 0.004 4.124 4.120 0.000 0.000 0.270 76 V C 1.593 177.671 176.094 -0.027 0.000 1.201 76 V CA 1.291 63.593 62.300 0.002 0.000 1.166 76 V CB 0.146 32.050 31.823 0.135 0.000 0.825 76 V HN 0.071 nan 8.190 nan 0.000 0.484 77 S N 1.650 117.284 115.700 -0.111 0.000 2.355 77 S HA -0.031 4.439 4.470 0.000 0.000 0.216 77 S C 1.884 176.358 174.600 -0.209 0.000 1.037 77 S CA 1.122 59.203 58.200 -0.198 0.000 0.955 77 S CB -0.374 62.724 63.200 -0.170 0.000 0.877 77 S HN 0.671 nan 8.310 nan 0.000 0.488 78 N N 1.729 120.317 118.700 -0.187 0.000 2.094 78 N HA -0.071 4.669 4.740 0.000 0.000 0.191 78 N C 0.426 175.864 175.510 -0.119 0.000 1.023 78 N CA 0.973 53.925 53.050 -0.163 0.000 0.857 78 N CB -0.917 37.461 38.487 -0.181 0.000 1.013 78 N HN 0.265 nan 8.380 nan 0.000 0.426 79 T N 2.552 117.059 114.554 -0.077 0.000 2.848 79 T HA 0.121 4.471 4.350 0.000 0.000 0.283 79 T C 0.356 175.034 174.700 -0.036 0.000 0.919 79 T CA 0.082 62.189 62.100 0.011 0.000 1.071 79 T CB 0.444 69.466 68.868 0.258 0.000 0.912 79 T HN -0.075 nan 8.240 nan 0.000 0.570 80 K N 4.167 124.522 120.400 -0.075 0.000 2.575 80 K HA 0.449 4.769 4.320 0.000 0.000 0.236 80 K C -0.734 175.823 176.600 -0.072 0.000 0.976 80 K CA -0.393 55.849 56.287 -0.075 0.000 0.985 80 K CB 1.216 33.658 32.500 -0.096 0.000 1.198 80 K HN 0.501 nan 8.250 nan 0.000 0.464 81 V N -1.340 118.525 119.914 -0.082 0.000 3.040 81 V HA 0.607 4.728 4.120 0.000 0.000 0.312 81 V C 0.343 176.452 176.094 0.025 0.000 1.115 81 V CA -0.867 61.390 62.300 -0.072 0.000 0.998 81 V CB 1.905 33.621 31.823 -0.178 0.000 1.042 81 V HN 0.727 nan 8.190 nan 0.000 0.433 82 D N 1.164 121.602 120.400 0.063 0.000 3.497 82 D HA -0.227 4.414 4.640 0.000 0.000 0.178 82 D C 1.333 177.697 176.300 0.106 0.000 1.185 82 D CA 2.404 56.474 54.000 0.117 0.000 1.091 82 D CB -1.051 39.884 40.800 0.225 0.000 0.574 82 D HN 1.105 nan 8.370 nan 0.000 0.650 83 T N -2.704 111.931 114.554 0.135 0.000 3.039 83 T HA 0.036 4.386 4.350 0.000 0.000 0.250 83 T C 0.991 175.787 174.700 0.160 0.000 1.052 83 T CA 0.618 62.794 62.100 0.128 0.000 1.125 83 T CB -0.230 68.701 68.868 0.106 0.000 0.908 83 T HN 0.357 nan 8.240 nan 0.000 0.473 84 H N 3.426 122.529 119.070 0.055 0.000 3.325 84 H HA 0.250 4.806 4.556 0.000 0.000 0.242 84 H C 0.233 175.589 175.328 0.047 0.000 1.117 84 H CA -0.235 55.843 56.048 0.051 0.000 1.470 84 H CB -0.336 29.463 29.762 0.063 0.000 1.573 84 H HN 0.296 nan 8.280 nan 0.000 0.501 85 K N 2.158 122.597 120.400 0.065 0.000 2.513 85 K HA -0.239 4.081 4.320 0.000 0.000 0.259 85 K C 1.334 177.967 176.600 0.054 0.000 1.023 85 K CA 1.152 57.465 56.287 0.044 0.000 1.111 85 K CB 0.124 32.627 32.500 0.006 0.000 0.759 85 K HN 0.823 nan 8.250 nan 0.000 0.456 86 T N 0.350 114.926 114.554 0.036 0.000 3.115 86 T HA -0.359 3.991 4.350 0.000 0.000 0.242 86 T C 1.387 176.107 174.700 0.034 0.000 1.010 86 T CA 2.083 64.200 62.100 0.027 0.000 1.175 86 T CB -0.473 68.405 68.868 0.017 0.000 0.794 86 T HN 0.564 nan 8.240 nan 0.000 0.512 87 N N 2.327 121.058 118.700 0.051 0.000 2.009 87 N HA 0.236 4.976 4.740 0.000 0.000 0.195 87 N C 1.240 176.806 175.510 0.094 0.000 1.076 87 N CA 1.878 54.970 53.050 0.070 0.000 0.863 87 N CB -0.826 37.708 38.487 0.078 0.000 1.062 87 N HN 0.902 nan 8.380 nan 0.000 0.425 88 G N -2.444 106.436 108.800 0.133 0.000 2.347 88 G HA2 0.258 4.218 3.960 0.000 0.000 0.321 88 G HA3 0.258 4.218 3.960 0.000 0.000 0.321 88 G C -1.868 173.231 174.900 0.332 0.000 1.412 88 G CA -0.539 44.658 45.100 0.162 0.000 0.990 88 G HN 0.307 nan 8.290 nan 0.000 0.637 89 Y N -1.627 118.702 120.300 0.049 0.000 2.656 89 Y HA -0.150 4.400 4.550 0.000 0.000 0.032 89 Y C -1.614 174.344 175.900 0.096 0.000 1.862 89 Y CA 0.573 58.706 58.100 0.056 0.000 1.309 89 Y CB -1.172 37.315 38.460 0.045 0.000 1.965 89 Y HN 0.707 nan 8.280 nan 0.000 0.275 90 P HA 0.057 nan 4.420 nan 0.000 0.275 90 P C -0.563 176.894 177.300 0.261 0.000 1.270 90 P CA 0.059 63.288 63.100 0.215 0.000 0.791 90 P CB 0.649 32.453 31.700 0.174 0.000 1.089 91 H N -0.197 118.963 119.070 0.150 0.000 2.683 91 H HA 0.419 4.976 4.556 0.000 0.000 0.270 91 H C -0.794 174.636 175.328 0.169 0.000 1.201 91 H CA -0.741 55.398 56.048 0.152 0.000 1.277 91 H CB -0.702 29.132 29.762 0.120 0.000 1.400 91 H HN 0.069 nan 8.280 nan 0.000 0.504 92 L N 3.608 124.804 121.223 -0.044 0.000 2.350 92 L HA 0.368 4.708 4.340 0.000 0.000 0.275 92 L C -0.511 176.301 176.870 -0.096 0.000 1.099 92 L CA -0.099 54.766 54.840 0.041 0.000 0.808 92 L CB 1.331 43.513 42.059 0.206 0.000 1.149 92 L HN 0.781 nan 8.230 nan 0.000 0.442 93 Q N 3.313 123.130 119.800 0.028 0.000 2.414 93 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 93 Q C -1.836 174.206 176.000 0.070 0.000 0.974 93 Q CA -0.390 55.430 55.803 0.027 0.000 0.723 93 Q CB 1.347 30.128 28.738 0.072 0.000 1.281 93 Q HN 0.555 nan 8.270 nan 0.000 0.470 94 V N 2.494 122.442 119.914 0.057 0.000 2.617 94 V HA 0.679 4.799 4.120 0.000 0.000 0.298 94 V C -0.126 175.935 176.094 -0.056 0.000 1.048 94 V CA -0.429 61.853 62.300 -0.030 0.000 0.964 94 V CB 1.946 33.798 31.823 0.047 0.000 1.004 94 V HN 0.778 nan 8.190 nan 0.000 0.466 95 T N 5.419 119.888 114.554 -0.141 0.000 3.050 95 T HA 0.381 4.731 4.350 0.000 0.000 0.310 95 T C -0.604 173.926 174.700 -0.282 0.000 0.978 95 T CA -0.305 61.699 62.100 -0.159 0.000 1.013 95 T CB 1.089 69.894 68.868 -0.104 0.000 1.000 95 T HN 0.609 nan 8.240 nan 0.000 0.447 96 M N 5.160 124.514 119.600 -0.410 0.000 2.238 96 M HA 0.590 5.070 4.480 0.000 0.000 0.350 96 M C -1.552 174.457 176.300 -0.486 0.000 1.138 96 M CA -0.684 54.181 55.300 -0.724 0.000 1.040 96 M CB 0.572 32.422 32.600 -1.251 0.000 1.639 96 M HN 0.592 nan 8.290 nan 0.000 0.451 97 I N 5.565 125.877 120.570 -0.431 0.000 2.439 97 I HA 0.201 4.371 4.170 0.000 0.000 0.283 97 I C -1.651 174.349 176.117 -0.196 0.000 1.023 97 I CA -0.756 60.395 61.300 -0.249 0.000 1.100 97 I CB 1.544 39.440 38.000 -0.174 0.000 1.238 97 I HN 0.619 nan 8.210 nan 0.000 0.445 98 Y N 9.749 129.909 120.300 -0.233 0.000 2.593 98 Y HA 0.433 4.984 4.550 0.000 0.000 0.331 98 Y C -2.359 173.488 175.900 -0.088 0.000 0.986 98 Y CA -2.634 55.365 58.100 -0.168 0.000 1.262 98 Y CB 0.874 39.241 38.460 -0.155 0.000 1.098 98 Y HN 0.337 nan 8.280 nan 0.000 0.506 99 P HA 0.007 nan 4.420 nan 0.000 0.272 99 P C 0.138 177.262 177.300 -0.293 0.000 1.240 99 P CA 0.022 62.978 63.100 -0.239 0.000 0.791 99 P CB 1.226 32.808 31.700 -0.196 0.000 0.978 100 Q N 1.035 120.769 119.800 -0.110 0.000 2.083 100 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 100 Q C 0.734 176.669 176.000 -0.109 0.000 0.969 100 Q CA 0.817 56.582 55.803 -0.063 0.000 0.838 100 Q CB -0.210 28.530 28.738 0.003 0.000 0.900 100 Q HN 0.413 nan 8.270 nan 0.000 0.436 101 S N 1.614 117.250 115.700 -0.107 0.000 2.457 101 S HA 0.016 4.486 4.470 0.000 0.000 0.294 101 S C -0.502 174.014 174.600 -0.140 0.000 1.201 101 S CA -0.352 57.790 58.200 -0.097 0.000 1.112 101 S CB 0.211 63.365 63.200 -0.078 0.000 1.018 101 S HN 0.231 nan 8.310 nan 0.000 0.511 102 Q N 2.760 122.489 119.800 -0.118 0.000 2.215 102 Q HA 0.601 4.941 4.340 0.000 0.000 0.256 102 Q C 0.581 176.541 176.000 -0.066 0.000 0.972 102 Q CA -0.523 55.207 55.803 -0.120 0.000 0.889 102 Q CB 1.725 30.409 28.738 -0.091 0.000 1.281 102 Q HN 0.760 nan 8.270 nan 0.000 0.456 103 G N -0.092 108.676 108.800 -0.053 0.000 2.613 103 G HA2 0.275 4.235 3.960 0.000 0.000 0.303 103 G HA3 0.275 4.235 3.960 0.000 0.000 0.303 103 G C 0.552 175.451 174.900 -0.003 0.000 1.312 103 G CA -0.384 44.700 45.100 -0.027 0.000 1.036 103 G HN 0.644 nan 8.290 nan 0.000 0.513 104 R N -1.167 119.336 120.500 0.005 0.000 2.139 104 R HA -0.072 4.268 4.340 0.000 0.000 0.243 104 R C 0.965 177.288 176.300 0.038 0.000 1.145 104 R CA 2.028 58.140 56.100 0.020 0.000 0.976 104 R CB -0.469 29.842 30.300 0.019 0.000 0.866 104 R HN 0.571 nan 8.270 nan 0.000 0.449 105 T N -2.211 112.369 114.554 0.042 0.000 2.893 105 T HA 0.467 4.817 4.350 0.000 0.000 0.291 105 T C -2.744 172.005 174.700 0.083 0.000 1.028 105 T CA -2.568 59.577 62.100 0.074 0.000 0.995 105 T CB 2.021 70.931 68.868 0.070 0.000 1.051 105 T HN -0.179 nan 8.240 nan 0.000 0.470 106 P HA 0.071 nan 4.420 nan 0.000 0.252 106 P C -0.645 176.726 177.300 0.118 0.000 1.147 106 P CA 0.382 63.596 63.100 0.189 0.000 0.779 106 P CB -0.097 31.755 31.700 0.254 0.000 0.733 107 S N 2.535 118.252 115.700 0.028 0.000 2.448 107 S HA 0.735 5.205 4.470 0.000 0.000 0.320 107 S C -0.062 174.458 174.600 -0.133 0.000 1.071 107 S CA -0.520 57.640 58.200 -0.065 0.000 1.113 107 S CB 1.345 64.479 63.200 -0.111 0.000 0.972 107 S HN 0.505 nan 8.310 nan 0.000 0.465 108 A N 2.428 125.193 122.820 -0.091 0.000 2.569 108 A HA 0.944 5.264 4.320 0.000 0.000 0.290 108 A C -0.306 177.122 177.584 -0.260 0.000 1.136 108 A CA -0.967 50.969 52.037 -0.168 0.000 0.710 108 A CB 1.480 20.411 19.000 -0.116 0.000 1.303 108 A HN 0.730 nan 8.150 nan 0.000 0.413 109 T N -2.351 111.981 114.554 -0.369 0.000 2.881 109 T HA 0.618 4.968 4.350 0.000 0.000 0.290 109 T C -1.474 172.943 174.700 -0.472 0.000 1.000 109 T CA -0.212 61.650 62.100 -0.397 0.000 0.978 109 T CB 0.714 69.410 68.868 -0.287 0.000 0.997 109 T HN 0.550 nan 8.240 nan 0.000 0.443 110 W N 1.908 122.985 121.300 -0.373 0.000 2.329 110 W HA 0.510 5.170 4.660 0.000 0.000 0.312 110 W C 0.037 176.266 176.519 -0.484 0.000 1.054 110 W CA -0.648 56.460 57.345 -0.395 0.000 1.245 110 W CB 1.146 30.444 29.460 -0.270 0.000 1.255 110 W HN 0.668 nan 8.180 nan 0.000 0.436 111 E N 3.068 123.077 120.200 -0.317 0.000 2.158 111 E HA 0.449 4.799 4.350 0.000 0.000 0.271 111 E C -1.183 175.185 176.600 -0.388 0.000 0.911 111 E CA -0.951 55.313 56.400 -0.226 0.000 0.767 111 E CB 1.488 31.122 29.700 -0.110 0.000 1.120 111 E HN 0.138 nan 8.360 nan 0.000 0.405 112 F N 2.070 121.937 119.950 -0.140 0.000 2.469 112 F HA 0.331 4.858 4.527 0.000 0.000 0.332 112 F C 0.505 176.222 175.800 -0.138 0.000 1.103 112 F CA -1.029 56.831 58.000 -0.232 0.000 0.979 112 F CB 1.179 39.763 39.000 -0.694 0.000 1.137 112 F HN 0.306 nan 8.300 nan 0.000 0.463 113 N N 4.255 123.071 118.700 0.194 0.000 2.448 113 N HA 0.384 5.124 4.740 0.000 0.000 0.279 113 N C -1.570 174.017 175.510 0.128 0.000 1.025 113 N CA -0.278 52.935 53.050 0.271 0.000 0.898 113 N CB 1.053 39.794 38.487 0.423 0.000 1.303 113 N HN 0.643 nan 8.380 nan 0.000 0.495 114 I N 2.630 123.199 120.570 -0.001 0.000 2.337 114 I HA 0.129 4.299 4.170 0.000 0.000 0.285 114 I C 0.445 176.596 176.117 0.057 0.000 1.041 114 I CA -0.458 60.892 61.300 0.084 0.000 1.199 114 I CB 0.854 38.919 38.000 0.107 0.000 1.370 114 I HN 0.550 nan 8.210 nan 0.000 0.470 115 S N 3.738 119.513 115.700 0.126 0.000 3.641 115 S HA -0.222 4.248 4.470 0.000 0.000 0.346 115 S C 0.465 175.070 174.600 0.008 0.000 1.074 115 S CA 1.030 59.286 58.200 0.093 0.000 1.026 115 S CB -1.209 62.013 63.200 0.035 0.000 0.908 115 S HN 1.022 nan 8.310 nan 0.000 0.479 116 D N -1.296 119.145 120.400 0.068 0.000 3.039 116 D HA -0.183 4.457 4.640 0.000 0.000 0.222 116 D C 0.874 177.148 176.300 -0.044 0.000 1.179 116 D CA 1.658 55.769 54.000 0.184 0.000 0.880 116 D CB -1.388 39.521 40.800 0.181 0.000 1.115 116 D HN 0.617 nan 8.370 nan 0.000 0.416 117 S N -1.997 113.436 115.700 -0.445 0.000 2.748 117 S HA 0.167 4.637 4.470 0.000 0.000 0.241 117 S C 0.281 174.256 174.600 -1.042 0.000 1.064 117 S CA -0.073 57.782 58.200 -0.575 0.000 0.892 117 S CB 0.447 63.373 63.200 -0.456 0.000 0.810 117 S HN 0.265 nan 8.310 nan 0.000 0.555 118 Y N 0.834 120.661 120.300 -0.787 0.000 2.342 118 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 118 Y C -0.880 174.546 175.900 -0.790 0.000 1.067 118 Y CA -1.101 56.657 58.100 -0.570 0.000 1.128 118 Y CB 0.693 39.028 38.460 -0.209 0.000 1.200 118 Y HN 0.034 nan 8.280 nan 0.000 0.464 119 F N 3.869 124.022 119.950 0.338 0.000 2.588 119 F HA 0.593 5.120 4.527 0.000 0.000 0.314 119 F C -1.041 175.012 175.800 0.422 0.000 1.134 119 F CA -1.469 56.683 58.000 0.252 0.000 0.961 119 F CB 1.386 40.474 39.000 0.148 0.000 1.239 119 F HN 0.303 nan 8.300 nan 0.000 0.448 120 F N -1.078 119.113 119.950 0.402 0.000 2.668 120 F HA 0.923 5.450 4.527 0.000 0.000 0.309 120 F C -0.984 175.134 175.800 0.529 0.000 1.117 120 F CA -1.305 56.926 58.000 0.385 0.000 0.951 120 F CB 1.730 40.885 39.000 0.259 0.000 1.323 120 F HN 0.285 nan 8.300 nan 0.000 0.451 121 T N 1.699 116.622 114.554 0.614 0.000 2.909 121 T HA 0.504 4.854 4.350 0.000 0.000 0.299 121 T C -1.975 172.864 174.700 0.231 0.000 1.073 121 T CA -0.535 61.768 62.100 0.339 0.000 0.999 121 T CB 1.837 70.725 68.868 0.033 0.000 1.098 121 T HN 0.720 nan 8.240 nan 0.000 0.477 122 F N 2.530 122.291 119.950 -0.315 0.000 2.482 122 F HA 0.633 5.160 4.527 0.000 0.000 0.331 122 F C -1.518 173.879 175.800 -0.671 0.000 1.115 122 F CA -1.059 56.471 58.000 -0.783 0.000 0.955 122 F CB 1.033 39.384 39.000 -1.082 0.000 1.136 122 F HN 0.556 nan 8.300 nan 0.000 0.452 123 Y N 3.816 123.720 120.300 -0.660 0.000 2.342 123 Y HA 0.168 4.718 4.550 0.000 0.000 0.338 123 Y C 1.469 176.830 175.900 -0.899 0.000 0.965 123 Y CA -0.560 57.198 58.100 -0.571 0.000 1.159 123 Y CB 1.746 40.057 38.460 -0.248 0.000 1.157 123 Y HN 0.697 nan 8.280 nan 0.000 0.486 124 T N -2.331 111.835 114.554 -0.646 0.000 2.915 124 T HA -0.165 4.185 4.350 0.000 0.000 0.269 124 T C 1.466 176.071 174.700 -0.158 0.000 1.071 124 T CA 1.476 63.300 62.100 -0.461 0.000 1.132 124 T CB 0.024 68.800 68.868 -0.153 0.000 0.878 124 T HN 0.738 nan 8.240 nan 0.000 0.479 125 E N 1.038 121.185 120.200 -0.089 0.000 2.106 125 E HA -0.160 4.190 4.350 0.000 0.000 0.192 125 E C 2.048 178.642 176.600 -0.010 0.000 0.984 125 E CA 1.015 57.399 56.400 -0.026 0.000 0.806 125 E CB -0.050 29.635 29.700 -0.025 0.000 0.750 125 E HN 0.459 nan 8.360 nan 0.000 0.458 126 N N -0.756 117.936 118.700 -0.013 0.000 2.415 126 N HA 0.049 4.789 4.740 0.000 0.000 0.174 126 N C -0.009 175.544 175.510 0.073 0.000 1.048 126 N CA 0.488 53.552 53.050 0.022 0.000 0.895 126 N CB 0.483 38.975 38.487 0.010 0.000 1.036 126 N HN 0.054 nan 8.380 nan 0.000 0.449 127 M N 0.218 119.842 119.600 0.040 0.000 2.879 127 M HA -0.169 4.311 4.480 0.000 0.000 0.210 127 M C -0.394 176.139 176.300 0.388 0.000 0.550 127 M CA 0.372 55.807 55.300 0.226 0.000 0.732 127 M CB -2.980 29.762 32.600 0.236 0.000 2.662 127 M HN 0.288 nan 8.290 nan 0.000 0.516 128 S N -1.329 114.537 115.700 0.277 0.000 2.681 128 S HA 0.816 5.286 4.470 0.000 0.000 0.299 128 S C -0.754 174.117 174.600 0.451 0.000 1.113 128 S CA -0.585 57.843 58.200 0.381 0.000 1.013 128 S CB 2.292 65.644 63.200 0.253 0.000 1.076 128 S HN 0.362 nan 8.310 nan 0.000 0.534 129 W N 0.240 121.811 121.300 0.451 0.000 2.820 129 W HA 0.735 5.396 4.660 0.000 0.000 0.350 129 W C 0.203 176.953 176.519 0.386 0.000 1.116 129 W CA -0.850 56.770 57.345 0.459 0.000 1.146 129 W CB 1.697 31.344 29.460 0.313 0.000 1.433 129 W HN 0.596 nan 8.180 nan 0.000 0.561 130 R N 1.115 122.026 120.500 0.685 0.000 2.584 130 R HA 0.534 4.874 4.340 0.000 0.000 0.276 130 R C -1.131 175.452 176.300 0.472 0.000 1.046 130 R CA -0.786 55.608 56.100 0.490 0.000 0.906 130 R CB 2.188 32.775 30.300 0.478 0.000 1.215 130 R HN 0.497 nan 8.270 nan 0.000 0.449 131 S N 0.310 116.217 115.700 0.346 0.000 2.513 131 S HA 0.516 4.986 4.470 0.000 0.000 0.299 131 S C 0.815 175.576 174.600 0.268 0.000 1.087 131 S CA -0.474 57.926 58.200 0.333 0.000 1.012 131 S CB 2.074 65.395 63.200 0.202 0.000 1.044 131 S HN 0.721 nan 8.310 nan 0.000 0.485 132 A N 2.384 125.385 122.820 0.302 0.000 1.908 132 A HA 0.029 4.349 4.320 0.000 0.000 0.218 132 A C 0.906 178.592 177.584 0.171 0.000 1.181 132 A CA 1.374 53.556 52.037 0.242 0.000 0.627 132 A CB -0.975 18.222 19.000 0.330 0.000 0.818 132 A HN 1.012 nan 8.150 nan 0.000 0.445 133 N N -3.253 115.542 118.700 0.159 0.000 3.039 133 N HA 0.226 4.966 4.740 0.000 0.000 0.257 133 N C -1.015 174.544 175.510 0.082 0.000 1.497 133 N CA -0.305 52.806 53.050 0.102 0.000 0.861 133 N CB 0.397 38.932 38.487 0.079 0.000 1.479 133 N HN -0.165 nan 8.380 nan 0.000 0.547 134 D N 0.458 120.890 120.400 0.053 0.000 2.144 134 D HA -0.114 4.526 4.640 0.000 0.000 0.199 134 D C 1.167 177.486 176.300 0.031 0.000 0.984 134 D CA 1.581 55.598 54.000 0.030 0.000 0.834 134 D CB -0.058 40.754 40.800 0.019 0.000 0.955 134 D HN 0.522 nan 8.370 nan 0.000 0.465 135 E N 0.208 120.443 120.200 0.060 0.000 2.070 135 E HA -0.152 4.198 4.350 0.000 0.000 0.197 135 E C 2.167 178.880 176.600 0.187 0.000 1.004 135 E CA 1.385 57.860 56.400 0.125 0.000 0.805 135 E CB -0.313 29.449 29.700 0.104 0.000 0.744 135 E HN 0.096 nan 8.360 nan 0.000 0.451 136 S N -0.323 115.491 115.700 0.190 0.000 2.357 136 S HA -0.052 4.418 4.470 0.000 0.000 0.221 136 S C 2.119 176.659 174.600 -0.100 0.000 1.031 136 S CA 0.882 59.187 58.200 0.176 0.000 0.982 136 S CB -0.699 62.666 63.200 0.274 0.000 0.853 136 S HN 0.485 nan 8.310 nan 0.000 0.458 137 G N 1.714 110.487 108.800 -0.046 0.000 2.469 137 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 137 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 137 G C 1.446 176.200 174.900 -0.243 0.000 1.136 137 G CA 1.158 46.184 45.100 -0.124 0.000 0.759 137 G HN 0.399 nan 8.290 nan 0.000 0.562 138 V N 1.195 120.992 119.914 -0.195 0.000 2.233 138 V HA -0.192 3.928 4.120 0.000 0.000 0.247 138 V C 2.818 178.698 176.094 -0.357 0.000 1.050 138 V CA 1.870 64.038 62.300 -0.219 0.000 1.010 138 V CB -0.395 31.344 31.823 -0.141 0.000 0.637 138 V HN 0.430 nan 8.190 nan 0.000 0.444 139 I N -0.847 119.434 120.570 -0.481 0.000 2.226 139 I HA -0.329 3.841 4.170 0.000 0.000 0.245 139 I C 2.503 177.972 176.117 -1.080 0.000 1.100 139 I CA 1.929 62.795 61.300 -0.723 0.000 1.374 139 I CB -0.379 37.092 38.000 -0.881 0.000 1.057 139 I HN 0.369 nan 8.210 nan 0.000 0.413 140 M N 1.334 120.180 119.600 -1.257 0.000 2.115 140 M HA -0.281 4.200 4.480 0.000 0.000 0.258 140 M C 2.017 177.792 176.300 -0.875 0.000 1.071 140 M CA 2.135 56.562 55.300 -1.455 0.000 1.100 140 M CB -0.373 31.634 32.600 -0.989 0.000 1.292 140 M HN 0.238 nan 8.290 nan 0.000 0.415 141 N N 0.676 119.018 118.700 -0.597 0.000 2.348 141 N HA -0.159 4.581 4.740 0.000 0.000 0.185 141 N C 1.454 176.770 175.510 -0.323 0.000 1.019 141 N CA 1.262 54.051 53.050 -0.436 0.000 0.880 141 N CB -0.367 37.943 38.487 -0.297 0.000 0.965 141 N HN 0.529 nan 8.380 nan 0.000 0.437 142 K N -0.367 119.857 120.400 -0.293 0.000 2.031 142 K HA -0.087 4.233 4.320 0.000 0.000 0.205 142 K C 1.824 178.407 176.600 -0.028 0.000 1.049 142 K CA 0.938 57.145 56.287 -0.133 0.000 0.939 142 K CB -0.098 32.361 32.500 -0.069 0.000 0.717 142 K HN 0.172 nan 8.250 nan 0.000 0.438 143 W N 1.754 122.789 121.300 -0.442 0.000 2.388 143 W HA -0.010 4.650 4.660 0.000 0.000 0.294 143 W C 1.982 178.331 176.519 -0.284 0.000 1.212 143 W CA 0.336 57.420 57.345 -0.435 0.000 1.271 143 W CB -0.615 28.528 29.460 -0.528 0.000 1.126 143 W HN 0.055 nan 8.180 nan 0.000 0.535 144 K N 0.283 120.538 120.400 -0.242 0.000 2.218 144 K HA -0.206 4.114 4.320 0.000 0.000 0.205 144 K C 1.473 177.972 176.600 -0.168 0.000 1.046 144 K CA 1.657 57.704 56.287 -0.400 0.000 0.933 144 K CB -0.281 31.760 32.500 -0.764 0.000 0.728 144 K HN -0.083 nan 8.250 nan 0.000 0.454 145 D N 1.033 121.352 120.400 -0.136 0.000 2.264 145 D HA -0.117 4.523 4.640 0.000 0.000 0.208 145 D C -0.064 176.199 176.300 -0.062 0.000 0.966 145 D CA 0.689 54.631 54.000 -0.097 0.000 0.864 145 D CB -0.111 40.627 40.800 -0.104 0.000 0.933 145 D HN 0.163 nan 8.370 nan 0.000 0.499 146 D N -0.557 119.821 120.400 -0.037 0.000 2.374 146 D HA 0.128 4.768 4.640 0.000 0.000 0.240 146 D C 1.432 177.750 176.300 0.031 0.000 1.229 146 D CA -0.159 53.827 54.000 -0.023 0.000 0.895 146 D CB 1.003 41.755 40.800 -0.080 0.000 1.046 146 D HN 0.050 nan 8.370 nan 0.000 0.498 147 G N 3.622 112.415 108.800 -0.013 0.000 2.446 147 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 147 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 147 G C 1.258 176.126 174.900 -0.053 0.000 1.168 147 G CA 0.517 45.599 45.100 -0.030 0.000 0.771 147 G HN 0.572 nan 8.290 nan 0.000 0.551 148 E N -0.382 119.801 120.200 -0.029 0.000 2.070 148 E HA -0.185 4.165 4.350 0.000 0.000 0.197 148 E C 2.035 178.603 176.600 -0.054 0.000 1.004 148 E CA 1.051 57.427 56.400 -0.040 0.000 0.805 148 E CB -0.302 29.390 29.700 -0.013 0.000 0.744 148 E HN 0.532 nan 8.360 nan 0.000 0.451 149 F N 1.348 121.200 119.950 -0.165 0.000 2.025 149 F HA -0.305 4.223 4.527 0.000 0.000 0.297 149 F C 2.252 177.936 175.800 -0.194 0.000 1.132 149 F CA 1.536 59.431 58.000 -0.176 0.000 1.191 149 F CB -0.243 38.649 39.000 -0.180 0.000 0.963 149 F HN -0.191 nan 8.300 nan 0.000 0.481 150 V N 0.909 120.577 119.914 -0.409 0.000 2.332 150 V HA -0.329 3.791 4.120 0.000 0.000 0.248 150 V C 2.299 178.083 176.094 -0.516 0.000 1.055 150 V CA 2.273 64.245 62.300 -0.547 0.000 1.038 150 V CB -0.901 30.768 31.823 -0.257 0.000 0.651 150 V HN 0.341 nan 8.190 nan 0.000 0.450 151 K N -0.192 119.908 120.400 -0.500 0.000 2.009 151 K HA -0.252 4.068 4.320 0.000 0.000 0.210 151 K C 2.335 178.284 176.600 -1.084 0.000 1.049 151 K CA 1.902 57.630 56.287 -0.932 0.000 0.929 151 K CB -0.312 31.707 32.500 -0.801 0.000 0.714 151 K HN 0.546 nan 8.250 nan 0.000 0.440 152 Q N 0.632 120.069 119.800 -0.605 0.000 2.112 152 Q HA -0.192 4.149 4.340 0.000 0.000 0.206 152 Q C 2.250 178.044 176.000 -0.343 0.000 0.987 152 Q CA 1.446 57.033 55.803 -0.359 0.000 0.858 152 Q CB -0.287 28.320 28.738 -0.219 0.000 0.905 152 Q HN 0.361 nan 8.270 nan 0.000 0.420 153 L N 0.446 121.344 121.223 -0.542 0.000 2.046 153 L HA -0.207 4.133 4.340 0.000 0.000 0.208 153 L C 2.335 179.169 176.870 -0.060 0.000 1.077 153 L CA 1.298 55.760 54.840 -0.629 0.000 0.747 153 L CB -0.433 41.099 42.059 -0.879 0.000 0.896 153 L HN 0.184 nan 8.230 nan 0.000 0.432 154 K N -0.053 120.330 120.400 -0.029 0.000 2.007 154 K HA -0.084 4.236 4.320 0.000 0.000 0.206 154 K C 2.128 178.954 176.600 0.376 0.000 1.047 154 K CA 1.273 57.681 56.287 0.200 0.000 0.937 154 K CB -0.279 32.308 32.500 0.145 0.000 0.718 154 K HN 0.175 nan 8.250 nan 0.000 0.438 155 F N 1.477 121.494 119.950 0.112 0.000 2.046 155 F HA -0.262 4.265 4.527 0.000 0.000 0.297 155 F C 2.465 178.355 175.800 0.151 0.000 1.123 155 F CA -0.023 58.056 58.000 0.133 0.000 1.199 155 F CB -0.450 38.596 39.000 0.077 0.000 0.972 155 F HN 0.026 nan 8.300 nan 0.000 0.474 156 L N 1.168 122.589 121.223 0.329 0.000 2.054 156 L HA -0.279 4.062 4.340 0.000 0.000 0.220 156 L C 1.998 179.004 176.870 0.227 0.000 1.081 156 L CA 1.839 56.831 54.840 0.253 0.000 0.780 156 L CB -1.215 41.019 42.059 0.291 0.000 0.893 156 L HN 0.089 nan 8.230 nan 0.000 0.438 157 I N -0.730 120.023 120.570 0.306 0.000 2.233 157 I HA -0.233 3.937 4.170 0.000 0.000 0.243 157 I C 2.605 178.820 176.117 0.164 0.000 1.093 157 I CA 1.623 63.046 61.300 0.206 0.000 1.380 157 I CB -1.579 36.596 38.000 0.292 0.000 1.067 157 I HN 0.456 nan 8.210 nan 0.000 0.413 158 H N 1.160 120.322 119.070 0.153 0.000 2.352 158 H HA -0.195 4.361 4.556 0.000 0.000 0.299 158 H C 2.215 177.572 175.328 0.048 0.000 1.097 158 H CA 2.311 58.425 56.048 0.110 0.000 1.311 158 H CB 0.026 29.874 29.762 0.143 0.000 1.377 158 H HN 0.348 nan 8.280 nan 0.000 0.504 159 E N -0.626 119.601 120.200 0.044 0.000 2.012 159 E HA -0.175 4.175 4.350 0.000 0.000 0.197 159 E C 1.734 178.273 176.600 -0.100 0.000 1.007 159 E CA 1.752 58.126 56.400 -0.043 0.000 0.816 159 E CB -0.175 29.555 29.700 0.050 0.000 0.762 159 E HN 0.552 nan 8.360 nan 0.000 0.451 160 c N 0.768 119.315 118.600 -0.087 0.000 2.576 160 c HA 0.125 4.695 4.570 0.000 0.000 0.267 160 c C 2.617 176.564 174.090 -0.238 0.000 1.364 160 c CA 0.118 56.358 56.329 -0.148 0.000 1.723 160 c CB -1.342 41.078 42.510 -0.151 0.000 1.778 160 c HN 0.456 nan 8.230 nan 0.000 0.572 161 S N 1.416 116.984 115.700 -0.221 0.000 2.377 161 S HA -0.305 4.165 4.470 0.000 0.000 0.224 161 S C 1.920 176.438 174.600 -0.137 0.000 1.042 161 S CA 1.970 60.039 58.200 -0.218 0.000 1.086 161 S CB -0.280 62.883 63.200 -0.061 0.000 0.995 161 S HN 0.740 nan 8.310 nan 0.000 0.428 162 Q N 0.433 120.178 119.800 -0.092 0.000 2.014 162 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 162 Q C 2.425 178.406 176.000 -0.031 0.000 0.993 162 Q CA 2.065 57.843 55.803 -0.043 0.000 0.850 162 Q CB -0.252 28.455 28.738 -0.051 0.000 0.916 162 Q HN 0.587 nan 8.270 nan 0.000 0.417 163 K N -0.037 120.329 120.400 -0.056 0.000 2.152 163 K HA -0.143 4.177 4.320 0.000 0.000 0.206 163 K C 2.043 178.641 176.600 -0.003 0.000 1.048 163 K CA 1.327 57.597 56.287 -0.028 0.000 0.933 163 K CB -0.127 32.344 32.500 -0.049 0.000 0.721 163 K HN 0.278 nan 8.250 nan 0.000 0.447 164 M N 0.643 120.193 119.600 -0.084 0.000 2.156 164 M HA -0.142 4.339 4.480 0.000 0.000 0.264 164 M C 1.350 177.727 176.300 0.128 0.000 1.067 164 M CA 1.537 56.809 55.300 -0.047 0.000 1.131 164 M CB -0.305 32.063 32.600 -0.386 0.000 1.368 164 M HN 0.038 nan 8.290 nan 0.000 0.416 165 D N 0.637 121.115 120.400 0.131 0.000 2.116 165 D HA -0.184 4.456 4.640 0.000 0.000 0.193 165 D C 1.829 178.196 176.300 0.111 0.000 0.998 165 D CA 1.521 55.627 54.000 0.176 0.000 0.836 165 D CB -0.089 40.794 40.800 0.137 0.000 0.951 165 D HN 0.424 nan 8.370 nan 0.000 0.449 166 E N -0.526 119.727 120.200 0.088 0.000 2.031 166 E HA -0.168 4.182 4.350 0.000 0.000 0.193 166 E C 1.881 178.522 176.600 0.068 0.000 0.994 166 E CA 0.607 57.045 56.400 0.065 0.000 0.800 166 E CB -0.254 29.482 29.700 0.061 0.000 0.752 166 E HN 0.286 nan 8.360 nan 0.000 0.447 167 F N 1.197 121.152 119.950 0.007 0.000 2.269 167 F HA -0.094 4.433 4.527 0.000 0.000 0.301 167 F C 1.727 177.543 175.800 0.026 0.000 1.082 167 F CA 0.982 58.988 58.000 0.009 0.000 1.360 167 F CB 0.122 39.119 39.000 -0.006 0.000 1.041 167 F HN -0.070 nan 8.300 nan 0.000 0.512 168 L N -0.025 121.232 121.223 0.057 0.000 2.552 168 L HA -0.063 4.277 4.340 0.000 0.000 0.227 168 L C 1.681 178.515 176.870 -0.060 0.000 1.146 168 L CA 0.607 55.458 54.840 0.019 0.000 0.858 168 L CB -0.407 41.741 42.059 0.149 0.000 0.969 168 L HN 0.039 nan 8.230 nan 0.000 0.451 169 K N -0.007 120.341 120.400 -0.086 0.000 2.487 169 K HA 0.038 4.359 4.320 0.000 0.000 0.192 169 K C 0.089 176.619 176.600 -0.118 0.000 1.027 169 K CA 0.133 56.376 56.287 -0.073 0.000 1.054 169 K CB 0.174 32.649 32.500 -0.041 0.000 0.824 169 K HN 0.431 nan 8.250 nan 0.000 0.510 170 Q N 0.288 119.956 119.800 -0.220 0.000 2.243 170 Q HA 0.174 4.514 4.340 0.000 0.000 0.252 170 Q C 0.346 176.258 176.000 -0.146 0.000 0.909 170 Q CA -0.359 55.310 55.803 -0.223 0.000 0.922 170 Q CB 1.788 30.292 28.738 -0.391 0.000 1.215 170 Q HN -0.039 nan 8.270 nan 0.000 0.427 171 S N 2.090 117.740 115.700 -0.084 0.000 2.459 171 S HA -0.076 4.394 4.470 0.000 0.000 0.204 171 S C 0.486 175.087 174.600 0.001 0.000 1.102 171 S CA 1.045 59.223 58.200 -0.036 0.000 1.258 171 S CB 0.021 63.202 63.200 -0.032 0.000 1.033 171 S HN 0.644 nan 8.310 nan 0.000 0.398 172 K N -1.432 118.969 120.400 0.001 0.000 4.737 172 K HA 0.268 4.588 4.320 0.000 0.000 0.625 172 K C -1.583 175.021 176.600 0.008 0.000 0.953 172 K CA -0.358 55.939 56.287 0.018 0.000 0.928 172 K CB 0.013 32.523 32.500 0.017 0.000 1.786 172 K HN 0.299 nan 8.250 nan 0.000 0.822 173 E N 0.020 120.225 120.200 0.009 0.000 2.249 173 E HA 0.336 4.686 4.350 0.000 0.000 0.170 173 E C -1.121 175.479 176.600 0.001 0.000 0.969 173 E CA -0.940 55.462 56.400 0.004 0.000 0.844 173 E CB 1.124 30.828 29.700 0.007 0.000 2.113 173 E HN 0.269 nan 8.360 nan 0.000 0.438 174 K N 0.000 120.400 120.400 0.001 0.000 2.780 174 K HA 0.000 4.320 4.320 0.000 0.000 0.191 174 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 174 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543