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 2f53_1_D DATA FIRST_RESID -1 DATA SEQUENCE MKQEVTQIPA ALSVPEGENL VLNcSFTDSA IYNLQWFRQD PGKGLTSLLL DATA SEQUENCE IPFWQREQTS GRLNASLDKS SGRSTLYIAA SQPGDSATYL cAVRPTSGGS DATA SEQUENCE YIPTFGRGTS LIVHPYIQNP DPAVYQLRDS KSSDKSVCLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKCVLDMRSM DFKSNSAVAW SNKSDFACAN AFN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.304 176.300 0.007 0.000 1.140 -1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 -1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 0 K N 2.864 123.269 120.400 0.008 0.000 2.316 0 K HA 0.289 4.605 4.320 -0.007 0.000 0.289 0 K C -0.460 176.150 176.600 0.017 0.000 1.070 0 K CA -0.038 56.254 56.287 0.008 0.000 0.928 0 K CB 1.098 33.602 32.500 0.007 0.000 1.039 0 K HN 0.716 nan 8.250 nan 0.000 0.480 1 Q N 3.164 122.974 119.800 0.016 0.000 2.300 1 Q HA -0.002 4.334 4.340 -0.007 0.000 0.280 1 Q C -1.092 174.929 176.000 0.034 0.000 1.033 1 Q CA 1.057 56.877 55.803 0.029 0.000 0.903 1 Q CB 0.470 29.214 28.738 0.011 0.000 1.195 1 Q HN 0.470 nan 8.270 nan 0.000 0.386 2 E N 2.390 122.622 120.200 0.053 0.000 2.274 2 E HA 0.376 4.722 4.350 -0.007 0.000 0.269 2 E C -1.442 175.202 176.600 0.075 0.000 0.891 2 E CA -0.714 55.717 56.400 0.050 0.000 0.784 2 E CB 1.874 31.598 29.700 0.039 0.000 1.225 2 E HN 0.323 nan 8.360 nan 0.000 0.412 3 V N 2.809 122.761 119.914 0.064 0.000 2.398 3 V HA 0.391 4.507 4.120 -0.007 0.000 0.286 3 V C -0.072 176.057 176.094 0.058 0.000 1.026 3 V CA -0.279 62.065 62.300 0.074 0.000 0.868 3 V CB 1.707 33.543 31.823 0.021 0.000 0.982 3 V HN 0.681 nan 8.190 nan 0.000 0.443 4 T N 5.111 119.700 114.554 0.059 0.000 2.856 4 T HA 0.549 4.895 4.350 -0.007 0.000 0.283 4 T C -0.671 174.062 174.700 0.055 0.000 1.008 4 T CA -0.604 61.525 62.100 0.049 0.000 0.997 4 T CB 1.533 70.423 68.868 0.036 0.000 0.992 4 T HN 0.685 nan 8.240 nan 0.000 0.454 5 Q N 2.696 122.534 119.800 0.064 0.000 2.490 5 Q HA 0.506 4.842 4.340 -0.007 0.000 0.255 5 Q C -0.791 175.258 176.000 0.082 0.000 0.997 5 Q CA -0.454 55.403 55.803 0.089 0.000 0.709 5 Q CB 1.498 30.305 28.738 0.116 0.000 1.255 5 Q HN 0.705 nan 8.270 nan 0.000 0.486 6 I N -0.902 119.710 120.570 0.069 0.000 2.465 6 I HA 0.711 4.877 4.170 -0.007 0.000 0.291 6 I C -2.484 173.661 176.117 0.048 0.000 1.014 6 I CA -2.647 58.685 61.300 0.053 0.000 1.093 6 I CB 1.705 39.728 38.000 0.037 0.000 1.267 6 I HN 0.224 nan 8.210 nan 0.000 0.431 7 P HA 0.169 nan 4.420 nan 0.000 0.272 7 P C 0.359 177.696 177.300 0.061 0.000 1.230 7 P CA -0.327 62.800 63.100 0.045 0.000 0.788 7 P CB 1.336 33.058 31.700 0.037 0.000 0.949 8 A N 0.901 123.757 122.820 0.059 0.000 2.072 8 A HA 0.383 4.699 4.320 -0.007 0.000 0.216 8 A C 1.098 178.727 177.584 0.075 0.000 1.156 8 A CA 1.206 53.285 52.037 0.070 0.000 0.701 8 A CB -0.467 18.568 19.000 0.058 0.000 0.816 8 A HN 0.734 nan 8.150 nan 0.000 0.458 9 A N -0.933 121.926 122.820 0.064 0.000 2.435 9 A HA 0.712 5.027 4.320 -0.007 0.000 0.304 9 A C -1.358 176.260 177.584 0.056 0.000 1.064 9 A CA -0.437 51.639 52.037 0.065 0.000 0.727 9 A CB 1.336 20.373 19.000 0.061 0.000 1.284 9 A HN 0.744 nan 8.150 nan 0.000 0.415 10 L N 1.112 122.367 121.223 0.054 0.000 2.464 10 L HA 0.775 5.111 4.340 -0.007 0.000 0.266 10 L C -0.573 176.322 176.870 0.042 0.000 0.965 10 L CA 0.147 55.011 54.840 0.039 0.000 0.833 10 L CB 2.258 44.326 42.059 0.015 0.000 1.296 10 L HN 0.703 nan 8.230 nan 0.000 0.405 11 S N 4.250 119.987 115.700 0.061 0.000 2.756 11 S HA 0.834 5.300 4.470 -0.007 0.000 0.303 11 S C -1.126 173.546 174.600 0.119 0.000 1.135 11 S CA -0.220 58.040 58.200 0.100 0.000 1.066 11 S CB 0.742 64.058 63.200 0.193 0.000 1.008 11 S HN 0.938 nan 8.310 nan 0.000 0.482 12 V N 2.660 122.631 119.914 0.095 0.000 3.040 12 V HA 0.874 4.990 4.120 -0.007 0.000 0.312 12 V C -3.043 173.129 176.094 0.131 0.000 1.115 12 V CA -2.830 59.527 62.300 0.095 0.000 0.998 12 V CB 1.565 33.407 31.823 0.032 0.000 1.042 12 V HN 0.605 nan 8.190 nan 0.000 0.433 13 P HA 0.320 nan 4.420 nan 0.000 0.284 13 P C -0.574 176.770 177.300 0.073 0.000 1.253 13 P CA -0.244 62.932 63.100 0.126 0.000 0.800 13 P CB 0.402 32.166 31.700 0.107 0.000 0.961 14 E N 1.248 121.494 120.200 0.078 0.000 2.437 14 E HA 0.279 4.625 4.350 -0.007 0.000 0.263 14 E C 0.740 177.343 176.600 0.004 0.000 1.030 14 E CA -0.129 56.293 56.400 0.036 0.000 0.934 14 E CB -0.492 29.234 29.700 0.043 0.000 0.943 14 E HN 0.740 nan 8.360 nan 0.000 0.444 15 G N 2.208 111.000 108.800 -0.014 0.000 2.232 15 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.226 15 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.226 15 G C -0.133 174.748 174.900 -0.032 0.000 0.996 15 G CA 0.066 45.145 45.100 -0.036 0.000 0.626 15 G HN 0.595 nan 8.290 nan 0.000 0.509 16 E N 0.939 121.127 120.200 -0.021 0.000 2.266 16 E HA 0.395 4.741 4.350 -0.007 0.000 0.277 16 E C 0.034 176.621 176.600 -0.021 0.000 1.018 16 E CA -0.543 55.846 56.400 -0.018 0.000 0.840 16 E CB 0.709 30.405 29.700 -0.007 0.000 1.082 16 E HN 0.509 nan 8.360 nan 0.000 0.395 17 N N 1.798 120.487 118.700 -0.019 0.000 2.503 17 N HA 0.308 5.044 4.740 -0.007 0.000 0.267 17 N C -0.762 174.739 175.510 -0.014 0.000 1.214 17 N CA -0.332 52.709 53.050 -0.016 0.000 0.959 17 N CB 0.478 38.961 38.487 -0.008 0.000 1.142 17 N HN 0.215 nan 8.380 nan 0.000 0.455 18 L N -1.521 119.686 121.223 -0.026 0.000 2.409 18 L HA 0.830 5.166 4.340 -0.007 0.000 0.255 18 L C -0.986 175.835 176.870 -0.081 0.000 1.027 18 L CA -1.266 53.543 54.840 -0.051 0.000 0.834 18 L CB 1.080 43.089 42.059 -0.084 0.000 1.426 18 L HN 0.297 nan 8.230 nan 0.000 0.411 19 V N -0.534 119.307 119.914 -0.122 0.000 2.638 19 V HA 0.763 4.878 4.120 -0.007 0.000 0.306 19 V C -0.936 175.019 176.094 -0.232 0.000 1.052 19 V CA -0.609 61.547 62.300 -0.240 0.000 0.885 19 V CB 1.506 33.199 31.823 -0.216 0.000 0.999 19 V HN 0.822 nan 8.190 nan 0.000 0.424 20 L N 4.111 125.142 121.223 -0.320 0.000 2.329 20 L HA 0.620 4.956 4.340 -0.007 0.000 0.279 20 L C -0.088 176.754 176.870 -0.047 0.000 1.014 20 L CA -0.442 54.294 54.840 -0.173 0.000 0.814 20 L CB 1.949 43.863 42.059 -0.242 0.000 1.257 20 L HN 0.790 nan 8.230 nan 0.000 0.424 21 N N 1.290 120.054 118.700 0.106 0.000 2.417 21 N HA 0.593 5.329 4.740 -0.007 0.000 0.300 21 N C -1.353 174.319 175.510 0.269 0.000 1.102 21 N CA -0.574 52.570 53.050 0.157 0.000 0.886 21 N CB 2.309 40.836 38.487 0.066 0.000 1.203 21 N HN 0.402 nan 8.380 nan 0.000 0.496 22 c N 1.902 120.646 118.600 0.241 0.000 2.481 22 c HA 0.680 5.246 4.570 -0.007 0.000 0.324 22 c C -0.900 173.259 174.090 0.115 0.000 1.170 22 c CA -0.354 56.059 56.329 0.140 0.000 1.361 22 c CB -0.278 42.224 42.510 -0.013 0.000 1.977 22 c HN 0.822 nan 8.230 nan 0.000 0.459 23 S N 4.290 120.037 115.700 0.078 0.000 2.536 23 S HA 0.914 5.380 4.470 -0.007 0.000 0.287 23 S C -0.983 173.653 174.600 0.060 0.000 1.101 23 S CA -0.580 57.602 58.200 -0.030 0.000 0.950 23 S CB 1.361 64.522 63.200 -0.065 0.000 1.056 23 S HN 1.104 nan 8.310 nan 0.000 0.481 24 F N -0.896 119.036 119.950 -0.031 0.000 2.569 24 F HA 0.663 5.186 4.527 -0.007 0.000 0.312 24 F C 1.151 176.937 175.800 -0.024 0.000 1.109 24 F CA -0.711 57.267 58.000 -0.036 0.000 0.919 24 F CB 1.038 40.004 39.000 -0.056 0.000 1.211 24 F HN 0.622 nan 8.300 nan 0.000 0.446 25 T N -2.935 111.681 114.554 0.104 0.000 2.904 25 T HA -0.060 4.286 4.350 -0.007 0.000 0.267 25 T C 0.142 174.882 174.700 0.066 0.000 1.059 25 T CA 1.268 63.392 62.100 0.039 0.000 1.137 25 T CB -0.224 68.666 68.868 0.036 0.000 0.879 25 T HN 0.624 nan 8.240 nan 0.000 0.467 26 D N 0.449 120.944 120.400 0.160 0.000 2.381 26 D HA 0.424 5.060 4.640 -0.007 0.000 0.235 26 D C 0.453 176.910 176.300 0.263 0.000 1.068 26 D CA -0.420 53.663 54.000 0.139 0.000 0.832 26 D CB 1.858 42.705 40.800 0.079 0.000 1.101 26 D HN 0.052 nan 8.370 nan 0.000 0.515 27 S N 1.871 117.686 115.700 0.192 0.000 2.481 27 S HA 0.013 4.479 4.470 -0.007 0.000 0.231 27 S C 1.191 175.883 174.600 0.153 0.000 0.996 27 S CA 0.216 58.571 58.200 0.259 0.000 0.942 27 S CB 0.096 63.370 63.200 0.122 0.000 0.768 27 S HN 0.618 nan 8.310 nan 0.000 0.520 28 A N 2.414 125.274 122.820 0.067 0.000 3.026 28 A HA 0.416 4.732 4.320 -0.007 0.000 0.272 28 A C 0.397 177.965 177.584 -0.026 0.000 1.782 28 A CA -0.351 51.682 52.037 -0.007 0.000 1.451 28 A CB -1.181 17.805 19.000 -0.023 0.000 1.081 28 A HN 0.586 nan 8.150 nan 0.000 0.611 29 I N -3.751 116.797 120.570 -0.036 0.000 2.750 29 I HA 0.514 4.680 4.170 -0.007 0.000 0.308 29 I C 0.636 176.769 176.117 0.027 0.000 1.016 29 I CA -1.004 60.260 61.300 -0.060 0.000 1.098 29 I CB 1.457 39.317 38.000 -0.234 0.000 1.279 29 I HN 0.350 nan 8.210 nan 0.000 0.454 30 Y N 3.681 123.965 120.300 -0.027 0.000 2.347 30 Y HA 0.180 4.726 4.550 -0.007 0.000 0.294 30 Y C 0.626 176.582 175.900 0.094 0.000 1.117 30 Y CA 0.869 59.061 58.100 0.152 0.000 1.184 30 Y CB 0.503 39.052 38.460 0.149 0.000 1.047 30 Y HN 0.850 nan 8.280 nan 0.000 0.546 31 N N -1.117 117.559 118.700 -0.040 0.000 3.046 31 N HA 0.287 5.023 4.740 -0.007 0.000 0.243 31 N C -2.284 173.086 175.510 -0.233 0.000 1.452 31 N CA -0.883 52.036 53.050 -0.217 0.000 0.882 31 N CB 1.818 40.165 38.487 -0.233 0.000 1.425 31 N HN 0.149 nan 8.380 nan 0.000 0.517 32 L N 0.245 121.311 121.223 -0.262 0.000 2.408 32 L HA 0.495 4.831 4.340 -0.007 0.000 0.268 32 L C -1.473 175.239 176.870 -0.263 0.000 0.986 32 L CA -0.314 54.339 54.840 -0.313 0.000 0.820 32 L CB 2.231 44.094 42.059 -0.325 0.000 1.303 32 L HN 0.789 nan 8.230 nan 0.000 0.411 33 Q N 3.327 122.930 119.800 -0.329 0.000 2.323 33 Q HA 0.374 4.710 4.340 -0.007 0.000 0.271 33 Q C -2.156 173.584 176.000 -0.432 0.000 1.048 33 Q CA -0.616 54.979 55.803 -0.346 0.000 0.792 33 Q CB 1.851 30.360 28.738 -0.383 0.000 1.280 33 Q HN 0.681 nan 8.270 nan 0.000 0.441 34 W N 3.539 124.626 121.300 -0.355 0.000 2.469 34 W HA 0.558 5.214 4.660 -0.007 0.000 0.320 34 W C -0.765 175.546 176.519 -0.346 0.000 1.086 34 W CA -0.246 56.987 57.345 -0.185 0.000 1.211 34 W CB 0.905 30.342 29.460 -0.039 0.000 1.298 34 W HN 0.519 nan 8.180 nan 0.000 0.525 35 F N 1.165 121.326 119.950 0.352 0.000 2.679 35 F HA 0.665 5.190 4.527 -0.003 0.000 0.341 35 F C -0.024 175.850 175.800 0.123 0.000 1.095 35 F CA -1.569 56.556 58.000 0.208 0.000 1.004 35 F CB 1.791 40.896 39.000 0.175 0.000 1.388 35 F HN 0.094 nan 8.300 nan 0.000 0.505 36 R N 1.331 121.952 120.500 0.201 0.000 2.604 36 R HA 0.494 4.830 4.340 -0.007 0.000 0.281 36 R C -1.921 174.334 176.300 -0.074 0.000 1.020 36 R CA -0.578 55.434 56.100 -0.147 0.000 0.899 36 R CB 2.149 32.295 30.300 -0.257 0.000 1.205 36 R HN 0.829 nan 8.270 nan 0.000 0.450 37 Q N 3.145 122.865 119.800 -0.133 0.000 2.263 37 Q HA 0.274 4.610 4.340 -0.007 0.000 0.262 37 Q C -1.681 174.274 176.000 -0.076 0.000 0.984 37 Q CA -0.773 54.983 55.803 -0.078 0.000 0.813 37 Q CB 1.996 30.695 28.738 -0.065 0.000 1.299 37 Q HN 0.605 nan 8.270 nan 0.000 0.428 38 D N 4.377 124.745 120.400 -0.053 0.000 2.229 38 D HA 0.387 5.023 4.640 -0.007 0.000 0.249 38 D C -2.446 173.842 176.300 -0.021 0.000 1.027 38 D CA -1.461 52.520 54.000 -0.032 0.000 0.923 38 D CB 1.212 42.000 40.800 -0.020 0.000 1.174 38 D HN 0.301 nan 8.370 nan 0.000 0.443 39 P HA 0.146 nan 4.420 nan 0.000 0.264 39 P C 0.792 178.089 177.300 -0.006 0.000 1.193 39 P CA 0.436 63.533 63.100 -0.005 0.000 0.763 39 P CB 0.540 32.245 31.700 0.009 0.000 0.810 40 G N 1.638 110.431 108.800 -0.011 0.000 2.184 40 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.264 40 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.264 40 G C 0.147 175.038 174.900 -0.015 0.000 0.975 40 G CA 0.242 45.335 45.100 -0.011 0.000 0.642 40 G HN 0.556 nan 8.290 nan 0.000 0.536 41 K N -0.585 119.803 120.400 -0.020 0.000 2.331 41 K HA 0.674 4.990 4.320 -0.007 0.000 0.238 41 K C 0.927 177.507 176.600 -0.032 0.000 1.058 41 K CA -0.524 55.751 56.287 -0.021 0.000 0.871 41 K CB 1.324 33.814 32.500 -0.016 0.000 1.292 41 K HN 0.235 nan 8.250 nan 0.000 0.470 42 G N 0.186 108.970 108.800 -0.027 0.000 2.525 42 G HA2 0.477 4.433 3.960 -0.007 0.000 0.287 42 G HA3 0.477 4.433 3.960 -0.007 0.000 0.287 42 G C -1.028 173.852 174.900 -0.033 0.000 1.350 42 G CA -0.608 44.470 45.100 -0.036 0.000 1.039 42 G HN 0.197 nan 8.290 nan 0.000 0.513 43 L N -0.056 121.145 121.223 -0.035 0.000 2.295 43 L HA 0.429 4.765 4.340 -0.007 0.000 0.285 43 L C 0.330 177.260 176.870 0.100 0.000 1.035 43 L CA -0.149 54.689 54.840 -0.003 0.000 0.806 43 L CB 1.977 43.963 42.059 -0.122 0.000 1.214 43 L HN 0.292 nan 8.230 nan 0.000 0.426 44 T N 1.234 115.878 114.554 0.150 0.000 2.758 44 T HA 0.275 4.621 4.350 -0.007 0.000 0.285 44 T C 0.082 174.944 174.700 0.270 0.000 0.981 44 T CA -0.453 61.746 62.100 0.165 0.000 0.965 44 T CB 1.330 70.247 68.868 0.082 0.000 0.927 44 T HN 0.541 nan 8.240 nan 0.000 0.448 45 S N 3.040 118.891 115.700 0.252 0.000 2.531 45 S HA 0.305 4.771 4.470 -0.007 0.000 0.279 45 S C 1.024 175.631 174.600 0.011 0.000 1.305 45 S CA -0.622 57.617 58.200 0.066 0.000 1.058 45 S CB 0.045 63.242 63.200 -0.004 0.000 0.899 45 S HN 0.618 nan 8.310 nan 0.000 0.493 46 L N 3.978 125.184 121.223 -0.028 0.000 2.347 46 L HA 0.464 4.800 4.340 -0.007 0.000 0.196 46 L C -0.191 176.678 176.870 -0.002 0.000 1.072 46 L CA 0.318 55.174 54.840 0.028 0.000 0.817 46 L CB -0.030 42.089 42.059 0.101 0.000 1.029 46 L HN 0.487 nan 8.230 nan 0.000 0.478 47 L N 0.206 121.421 121.223 -0.013 0.000 2.465 47 L HA 0.470 4.806 4.340 -0.007 0.000 0.257 47 L C -1.535 175.309 176.870 -0.045 0.000 0.988 47 L CA -0.443 54.392 54.840 -0.008 0.000 0.827 47 L CB 3.177 45.256 42.059 0.033 0.000 1.397 47 L HN -0.149 nan 8.230 nan 0.000 0.410 48 L N 3.849 125.034 121.223 -0.064 0.000 2.406 48 L HA 0.605 4.941 4.340 -0.007 0.000 0.272 48 L C -1.289 175.505 176.870 -0.127 0.000 0.980 48 L CA -0.186 54.587 54.840 -0.111 0.000 0.831 48 L CB 1.732 43.724 42.059 -0.112 0.000 1.253 48 L HN 0.541 nan 8.230 nan 0.000 0.406 49 I N 7.116 127.592 120.570 -0.157 0.000 2.390 49 I HA 0.343 4.509 4.170 -0.007 0.000 0.283 49 I C -2.174 173.705 176.117 -0.397 0.000 1.016 49 I CA -1.800 59.368 61.300 -0.219 0.000 1.151 49 I CB 1.774 39.709 38.000 -0.108 0.000 1.293 49 I HN 0.392 nan 8.210 nan 0.000 0.458 50 P HA 0.056 nan 4.420 nan 0.000 0.272 50 P C 0.705 177.383 177.300 -1.036 0.000 1.240 50 P CA -0.329 62.031 63.100 -1.235 0.000 0.791 50 P CB 0.383 30.686 31.700 -2.330 0.000 0.978 51 F N -0.333 119.079 119.950 -0.896 0.000 2.408 51 F HA -0.034 4.488 4.527 -0.007 0.000 0.300 51 F C 1.349 177.046 175.800 -0.171 0.000 1.090 51 F CA 0.157 57.940 58.000 -0.363 0.000 1.427 51 F CB -1.370 37.546 39.000 -0.141 0.000 1.070 51 F HN 0.354 nan 8.300 nan 0.000 0.549 52 W N 0.154 121.135 121.300 -0.532 0.000 3.003 52 W HA 0.368 5.024 4.660 -0.007 0.000 0.257 52 W C 0.401 176.826 176.519 -0.157 0.000 1.308 52 W CA -0.347 56.790 57.345 -0.347 0.000 1.529 52 W CB -0.713 28.442 29.460 -0.507 0.000 1.115 52 W HN -0.159 nan 8.180 nan 0.000 0.659 53 Q N 0.977 120.580 119.800 -0.328 0.000 2.215 53 Q HA 0.315 4.651 4.340 -0.007 0.000 0.256 53 Q C 0.641 176.592 176.000 -0.082 0.000 0.972 53 Q CA -0.431 55.283 55.803 -0.149 0.000 0.889 53 Q CB 1.931 30.543 28.738 -0.210 0.000 1.281 53 Q HN 0.069 nan 8.270 nan 0.000 0.456 54 R N -0.017 120.470 120.500 -0.022 0.000 2.344 54 R HA 0.105 4.441 4.340 -0.007 0.000 0.209 54 R C -0.500 175.811 176.300 0.018 0.000 0.886 54 R CA 0.675 56.782 56.100 0.011 0.000 1.040 54 R CB 0.840 31.157 30.300 0.029 0.000 1.114 54 R HN 0.814 nan 8.270 nan 0.000 0.547 55 E N -1.410 118.791 120.200 0.001 0.000 2.409 55 E HA 0.278 4.624 4.350 -0.007 0.000 0.280 55 E C -1.446 175.151 176.600 -0.005 0.000 1.079 55 E CA -0.974 55.435 56.400 0.014 0.000 0.840 55 E CB 1.188 30.902 29.700 0.023 0.000 1.309 55 E HN -0.097 nan 8.360 nan 0.000 0.447 56 Q N 0.200 120.002 119.800 0.003 0.000 2.456 56 Q HA 0.552 4.888 4.340 -0.007 0.000 0.284 56 Q C -1.396 174.600 176.000 -0.007 0.000 1.061 56 Q CA -0.992 54.806 55.803 -0.008 0.000 0.799 56 Q CB 2.973 31.701 28.738 -0.016 0.000 1.445 56 Q HN 0.663 nan 8.270 nan 0.000 0.411 57 T N 0.538 115.084 114.554 -0.012 0.000 2.912 57 T HA 0.476 4.822 4.350 -0.007 0.000 0.299 57 T C -1.071 173.621 174.700 -0.013 0.000 1.052 57 T CA -0.625 61.465 62.100 -0.016 0.000 0.996 57 T CB 1.617 70.473 68.868 -0.020 0.000 1.070 57 T HN 0.374 nan 8.240 nan 0.000 0.465 58 S N 1.751 117.442 115.700 -0.014 0.000 2.571 58 S HA 0.574 5.040 4.470 -0.007 0.000 0.238 58 S C 0.707 175.302 174.600 -0.007 0.000 1.153 58 S CA 0.449 58.644 58.200 -0.008 0.000 1.141 58 S CB -0.346 62.852 63.200 -0.003 0.000 1.133 58 S HN 1.424 nan 8.310 nan 0.000 0.464 59 G N 5.106 113.901 108.800 -0.008 0.000 2.596 59 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.304 59 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.304 59 G C 0.535 175.427 174.900 -0.014 0.000 1.189 59 G CA 0.515 45.610 45.100 -0.008 0.000 0.986 59 G HN 0.721 nan 8.290 nan 0.000 0.548 60 R N 0.106 120.599 120.500 -0.013 0.000 2.313 60 R HA 0.323 4.659 4.340 -0.007 0.000 0.199 60 R C 0.597 176.880 176.300 -0.027 0.000 0.958 60 R CA 0.107 56.195 56.100 -0.020 0.000 1.047 60 R CB -0.154 30.137 30.300 -0.016 0.000 0.955 60 R HN 0.357 nan 8.270 nan 0.000 0.481 61 L N 1.492 122.699 121.223 -0.027 0.000 2.317 61 L HA 0.345 4.681 4.340 -0.007 0.000 0.281 61 L C -0.547 176.300 176.870 -0.039 0.000 1.024 61 L CA -0.899 53.915 54.840 -0.044 0.000 0.810 61 L CB 1.676 43.708 42.059 -0.045 0.000 1.240 61 L HN 0.190 nan 8.230 nan 0.000 0.427 62 N N 1.766 120.449 118.700 -0.029 0.000 2.308 62 N HA 0.816 5.552 4.740 -0.007 0.000 0.283 62 N C -1.468 174.072 175.510 0.050 0.000 1.105 62 N CA -0.833 52.217 53.050 0.001 0.000 0.840 62 N CB 2.368 40.848 38.487 -0.011 0.000 1.633 62 N HN 0.622 nan 8.380 nan 0.000 0.476 63 A N 0.617 123.459 122.820 0.038 0.000 2.454 63 A HA 0.840 5.156 4.320 -0.007 0.000 0.302 63 A C -0.702 176.964 177.584 0.136 0.000 1.079 63 A CA -0.641 51.428 52.037 0.054 0.000 0.731 63 A CB 1.412 20.390 19.000 -0.037 0.000 1.299 63 A HN 0.926 nan 8.150 nan 0.000 0.413 64 S N 0.229 116.043 115.700 0.190 0.000 2.600 64 S HA 0.807 5.273 4.470 -0.007 0.000 0.300 64 S C -1.078 173.624 174.600 0.169 0.000 1.087 64 S CA -0.640 57.663 58.200 0.172 0.000 0.965 64 S CB 1.550 64.882 63.200 0.219 0.000 1.089 64 S HN 1.583 nan 8.310 nan 0.000 0.496 65 L N 1.712 123.013 121.223 0.130 0.000 2.406 65 L HA 0.635 4.971 4.340 -0.007 0.000 0.272 65 L C -1.519 175.425 176.870 0.123 0.000 0.980 65 L CA -0.188 54.737 54.840 0.142 0.000 0.831 65 L CB 1.815 43.931 42.059 0.096 0.000 1.253 65 L HN 0.891 nan 8.230 nan 0.000 0.406 66 D N 3.725 124.205 120.400 0.132 0.000 2.551 66 D HA 0.165 4.801 4.640 -0.007 0.000 0.294 66 D C 0.982 177.341 176.300 0.099 0.000 1.201 66 D CA -0.088 53.964 54.000 0.087 0.000 0.941 66 D CB 0.726 41.555 40.800 0.048 0.000 0.995 66 D HN 0.645 nan 8.370 nan 0.000 0.502 67 K N 0.262 120.758 120.400 0.160 0.000 2.074 67 K HA -0.158 4.158 4.320 -0.007 0.000 0.209 67 K C 1.494 178.166 176.600 0.121 0.000 1.048 67 K CA 1.369 57.794 56.287 0.231 0.000 0.926 67 K CB 0.262 32.879 32.500 0.195 0.000 0.713 67 K HN 0.144 nan 8.250 nan 0.000 0.444 68 S N 0.091 115.829 115.700 0.063 0.000 2.382 68 S HA -0.066 4.400 4.470 -0.007 0.000 0.228 68 S C 1.630 176.212 174.600 -0.029 0.000 1.027 68 S CA 1.442 59.656 58.200 0.024 0.000 0.991 68 S CB 0.045 63.260 63.200 0.026 0.000 0.823 68 S HN 0.260 nan 8.310 nan 0.000 0.469 69 S N 0.035 115.700 115.700 -0.059 0.000 2.577 69 S HA 0.380 4.846 4.470 -0.007 0.000 0.219 69 S C 1.158 175.611 174.600 -0.246 0.000 0.962 69 S CA 0.305 58.440 58.200 -0.109 0.000 0.921 69 S CB 0.353 63.511 63.200 -0.070 0.000 0.789 69 S HN 0.700 nan 8.310 nan 0.000 0.497 70 G N 3.156 111.713 108.800 -0.405 0.000 2.295 70 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.287 70 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.287 70 G C -0.094 174.082 174.900 -1.207 0.000 1.055 70 G CA 0.473 44.920 45.100 -1.088 0.000 0.922 70 G HN 0.692 nan 8.290 nan 0.000 0.503 71 R N -2.245 117.897 120.500 -0.596 0.000 2.739 71 R HA 0.841 5.177 4.340 -0.007 0.000 0.271 71 R C -0.999 175.372 176.300 0.117 0.000 1.010 71 R CA -0.448 55.532 56.100 -0.200 0.000 0.897 71 R CB 1.465 31.693 30.300 -0.119 0.000 1.236 71 R HN 0.615 nan 8.270 nan 0.000 0.466 72 S N 0.146 115.975 115.700 0.217 0.000 2.546 72 S HA 0.604 5.070 4.470 -0.007 0.000 0.274 72 S C -1.383 173.393 174.600 0.293 0.000 1.121 72 S CA -0.446 57.930 58.200 0.293 0.000 0.887 72 S CB 2.277 65.707 63.200 0.384 0.000 1.094 72 S HN 0.587 nan 8.310 nan 0.000 0.474 73 T N 3.979 118.633 114.554 0.167 0.000 2.841 73 T HA 0.485 4.831 4.350 -0.007 0.000 0.285 73 T C -1.182 173.274 174.700 -0.407 0.000 0.991 73 T CA -0.403 61.616 62.100 -0.136 0.000 0.966 73 T CB 1.175 69.814 68.868 -0.381 0.000 0.962 73 T HN 0.536 nan 8.240 nan 0.000 0.438 74 L N 4.490 125.298 121.223 -0.692 0.000 2.275 74 L HA 0.582 4.918 4.340 -0.007 0.000 0.288 74 L C -1.596 174.840 176.870 -0.723 0.000 1.046 74 L CA -0.493 53.787 54.840 -0.934 0.000 0.805 74 L CB 0.106 41.129 42.059 -1.728 0.000 1.193 74 L HN 0.585 nan 8.230 nan 0.000 0.426 75 Y N 5.553 125.659 120.300 -0.323 0.000 2.352 75 Y HA 0.615 5.162 4.550 -0.006 0.000 0.339 75 Y C -0.116 175.650 175.900 -0.224 0.000 0.992 75 Y CA -0.614 57.351 58.100 -0.226 0.000 1.100 75 Y CB 1.472 39.844 38.460 -0.147 0.000 1.192 75 Y HN 0.389 nan 8.280 nan 0.000 0.458 76 I N 3.207 123.737 120.570 -0.067 0.000 2.418 76 I HA 0.590 4.756 4.170 -0.007 0.000 0.287 76 I C -0.350 175.739 176.117 -0.046 0.000 1.008 76 I CA -0.917 60.328 61.300 -0.093 0.000 1.104 76 I CB 1.528 39.423 38.000 -0.174 0.000 1.264 76 I HN 0.687 nan 8.210 nan 0.000 0.438 77 A N 4.849 127.648 122.820 -0.034 0.000 2.304 77 A HA 0.736 5.052 4.320 -0.007 0.000 0.301 77 A C 0.883 178.449 177.584 -0.029 0.000 1.132 77 A CA 0.034 52.053 52.037 -0.030 0.000 0.819 77 A CB 0.753 19.733 19.000 -0.033 0.000 1.094 77 A HN 1.370 nan 8.150 nan 0.000 0.492 78 A N 1.886 124.689 122.820 -0.028 0.000 2.261 78 A HA 0.023 4.339 4.320 -0.007 0.000 0.282 78 A C 0.828 178.399 177.584 -0.022 0.000 1.403 78 A CA 0.747 52.768 52.037 -0.026 0.000 0.753 78 A CB -2.432 16.553 19.000 -0.025 0.000 1.125 78 A HN 2.397 nan 8.150 nan 0.000 0.358 79 S N 0.148 115.834 115.700 -0.024 0.000 2.573 79 S HA 0.316 4.782 4.470 -0.007 0.000 0.297 79 S C 0.021 174.616 174.600 -0.008 0.000 1.280 79 S CA 0.589 58.776 58.200 -0.021 0.000 1.061 79 S CB 0.526 63.708 63.200 -0.030 0.000 0.812 79 S HN 0.760 nan 8.310 nan 0.000 0.500 80 Q N 2.649 122.449 119.800 -0.000 0.000 2.348 80 Q HA 0.352 4.688 4.340 -0.007 0.000 0.271 80 Q C -2.048 173.956 176.000 0.007 0.000 1.067 80 Q CA -2.573 53.234 55.803 0.005 0.000 0.839 80 Q CB 1.617 30.360 28.738 0.008 0.000 1.354 80 Q HN 0.341 nan 8.270 nan 0.000 0.447 81 P HA -0.193 nan 4.420 nan 0.000 0.218 81 P C 1.052 178.354 177.300 0.005 0.000 1.146 81 P CA 1.510 64.606 63.100 -0.007 0.000 0.813 81 P CB 0.092 31.786 31.700 -0.010 0.000 0.778 82 G N -0.516 108.293 108.800 0.014 0.000 2.509 82 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.218 82 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.218 82 G C 1.067 175.997 174.900 0.050 0.000 1.124 82 G CA 0.465 45.580 45.100 0.025 0.000 0.776 82 G HN 0.199 nan 8.290 nan 0.000 0.547 83 D N 0.687 121.127 120.400 0.066 0.000 2.348 83 D HA 0.010 4.646 4.640 -0.007 0.000 0.216 83 D C 1.181 177.599 176.300 0.197 0.000 0.970 83 D CA 0.252 54.336 54.000 0.140 0.000 0.889 83 D CB -0.011 40.844 40.800 0.093 0.000 0.912 83 D HN 0.105 nan 8.370 nan 0.000 0.524 84 S N 0.574 116.333 115.700 0.099 0.000 2.546 84 S HA 0.391 4.857 4.470 -0.007 0.000 0.290 84 S C 0.376 175.028 174.600 0.087 0.000 1.262 84 S CA -0.027 58.224 58.200 0.086 0.000 1.083 84 S CB 0.701 63.909 63.200 0.013 0.000 0.859 84 S HN 0.382 nan 8.310 nan 0.000 0.495 85 A N 3.307 126.202 122.820 0.125 0.000 2.402 85 A HA 0.564 4.880 4.320 -0.007 0.000 0.295 85 A C -0.666 176.945 177.584 0.046 0.000 1.001 85 A CA -0.967 51.072 52.037 0.004 0.000 0.592 85 A CB 0.351 19.246 19.000 -0.175 0.000 1.404 85 A HN 0.469 nan 8.150 nan 0.000 0.493 86 T N 1.694 116.230 114.554 -0.030 0.000 2.728 86 T HA 0.537 4.883 4.350 -0.007 0.000 0.296 86 T C -1.135 173.561 174.700 -0.008 0.000 0.940 86 T CA 0.593 62.726 62.100 0.056 0.000 1.013 86 T CB -0.421 68.472 68.868 0.041 0.000 0.912 86 T HN 0.322 nan 8.240 nan 0.000 0.484 87 Y N 3.415 123.815 120.300 0.168 0.000 2.327 87 Y HA 0.458 5.005 4.550 -0.005 0.000 0.336 87 Y C 0.367 176.469 175.900 0.337 0.000 1.035 87 Y CA -0.901 57.366 58.100 0.279 0.000 1.165 87 Y CB 0.537 39.165 38.460 0.280 0.000 1.181 87 Y HN 0.398 nan 8.280 nan 0.000 0.494 88 L N 4.101 125.593 121.223 0.448 0.000 2.329 88 L HA 0.558 4.894 4.340 -0.007 0.000 0.279 88 L C -0.628 176.388 176.870 0.242 0.000 1.014 88 L CA -0.839 54.212 54.840 0.351 0.000 0.814 88 L CB 1.675 43.944 42.059 0.350 0.000 1.257 88 L HN 0.676 nan 8.230 nan 0.000 0.424 89 c N 3.177 121.711 118.600 -0.111 0.000 2.379 89 c HA 0.938 5.504 4.570 -0.007 0.000 0.323 89 c C 0.031 173.921 174.090 -0.334 0.000 1.262 89 c CA -0.221 55.751 56.329 -0.596 0.000 1.581 89 c CB 0.537 42.298 42.510 -1.247 0.000 2.221 89 c HN 0.935 nan 8.230 nan 0.000 0.497 90 A N 4.599 127.165 122.820 -0.423 0.000 2.454 90 A HA 0.885 5.201 4.320 -0.007 0.000 0.302 90 A C -0.627 176.674 177.584 -0.471 0.000 1.079 90 A CA -0.122 51.566 52.037 -0.582 0.000 0.731 90 A CB 1.536 19.867 19.000 -1.115 0.000 1.299 90 A HN 2.113 nan 8.150 nan 0.000 0.413 91 V N -0.831 118.823 119.914 -0.433 0.000 2.914 91 V HA 0.879 4.995 4.120 -0.007 0.000 0.314 91 V C -0.815 175.131 176.094 -0.246 0.000 1.084 91 V CA -1.178 60.892 62.300 -0.384 0.000 0.963 91 V CB 1.899 33.401 31.823 -0.536 0.000 1.025 91 V HN 0.877 nan 8.190 nan 0.000 0.432 92 R N 2.715 123.126 120.500 -0.148 0.000 2.664 92 R HA 0.699 5.035 4.340 -0.007 0.000 0.286 92 R C -2.818 173.468 176.300 -0.024 0.000 0.967 92 R CA -2.208 53.870 56.100 -0.037 0.000 0.933 92 R CB 2.051 32.402 30.300 0.084 0.000 1.146 92 R HN 0.646 nan 8.270 nan 0.000 0.468 93 P HA 0.238 nan 4.420 nan 0.000 0.280 93 P C 0.171 177.440 177.300 -0.052 0.000 1.272 93 P CA -0.302 62.766 63.100 -0.053 0.000 0.819 93 P CB 0.846 32.497 31.700 -0.082 0.000 1.122 94 T N -4.133 110.386 114.554 -0.057 0.000 3.054 94 T HA 0.248 4.594 4.350 -0.007 0.000 0.255 94 T C 0.583 175.220 174.700 -0.106 0.000 1.035 94 T CA -0.095 61.968 62.100 -0.062 0.000 0.941 94 T CB -0.544 68.296 68.868 -0.048 0.000 1.026 94 T HN 0.576 nan 8.240 nan 0.000 0.533 95 S N -1.184 114.440 115.700 -0.126 0.000 2.588 95 S HA 0.715 5.181 4.470 -0.007 0.000 0.275 95 S C 0.719 175.223 174.600 -0.160 0.000 1.130 95 S CA -0.134 57.989 58.200 -0.129 0.000 0.855 95 S CB 1.486 64.637 63.200 -0.082 0.000 1.116 95 S HN 1.021 nan 8.310 nan 0.000 0.472 96 G N 0.296 109.004 108.800 -0.153 0.000 2.259 96 G HA2 0.198 4.154 3.960 -0.007 0.000 0.217 96 G HA3 0.198 4.154 3.960 -0.007 0.000 0.217 96 G C 1.416 176.207 174.900 -0.183 0.000 1.001 96 G CA 0.675 45.690 45.100 -0.142 0.000 0.627 96 G HN 2.496 nan 8.290 nan 0.000 0.501 97 G N -0.333 108.265 108.800 -0.336 0.000 2.155 97 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.257 97 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.257 97 G C 1.585 176.296 174.900 -0.316 0.000 0.983 97 G CA 2.236 47.095 45.100 -0.401 0.000 0.676 97 G HN 2.312 nan 8.290 nan 0.000 0.528 98 S N -1.308 114.221 115.700 -0.284 0.000 2.456 98 S HA 0.193 4.659 4.470 -0.007 0.000 0.224 98 S C 1.430 176.099 174.600 0.115 0.000 1.035 98 S CA 1.269 59.452 58.200 -0.030 0.000 0.940 98 S CB -0.151 63.035 63.200 -0.024 0.000 0.799 98 S HN 1.426 nan 8.310 nan 0.000 0.508 99 Y N 0.171 120.453 120.300 -0.030 0.000 4.668 99 Y HA -0.184 4.362 4.550 -0.008 0.000 0.234 99 Y C 0.168 176.058 175.900 -0.017 0.000 1.056 99 Y CA 0.227 58.305 58.100 -0.036 0.000 2.025 99 Y CB -2.583 35.853 38.460 -0.040 0.000 1.613 99 Y HN 0.340 nan 8.280 nan 0.000 0.653 100 I N 3.532 124.149 120.570 0.078 0.000 2.533 100 I HA 0.114 4.280 4.170 -0.007 0.000 0.284 100 I C -1.777 174.359 176.117 0.031 0.000 1.109 100 I CA -1.582 59.757 61.300 0.065 0.000 1.412 100 I CB 0.540 38.569 38.000 0.047 0.000 1.396 100 I HN -0.197 nan 8.210 nan 0.000 0.543 101 P HA 0.188 nan 4.420 nan 0.000 0.277 101 P C -0.827 176.444 177.300 -0.049 0.000 1.240 101 P CA -0.367 62.694 63.100 -0.064 0.000 0.798 101 P CB 0.694 32.316 31.700 -0.130 0.000 0.979 102 T N 2.765 117.234 114.554 -0.142 0.000 2.770 102 T HA 0.485 4.831 4.350 -0.007 0.000 0.283 102 T C -0.410 174.192 174.700 -0.163 0.000 0.988 102 T CA -0.041 62.022 62.100 -0.062 0.000 0.957 102 T CB -0.149 68.690 68.868 -0.048 0.000 0.930 102 T HN 0.089 nan 8.240 nan 0.000 0.443 103 F N 1.385 121.313 119.950 -0.037 0.000 2.397 103 F HA 0.627 5.153 4.527 -0.002 0.000 0.331 103 F C 1.241 177.021 175.800 -0.034 0.000 1.090 103 F CA -0.461 57.513 58.000 -0.043 0.000 1.065 103 F CB 1.207 40.174 39.000 -0.055 0.000 1.184 103 F HN 0.633 nan 8.300 nan 0.000 0.499 104 G N 1.361 110.254 108.800 0.155 0.000 2.528 104 G HA2 0.304 4.260 3.960 -0.007 0.000 0.289 104 G HA3 0.304 4.260 3.960 -0.007 0.000 0.289 104 G C 0.535 175.508 174.900 0.122 0.000 1.192 104 G CA -0.660 44.497 45.100 0.094 0.000 0.921 104 G HN 0.730 nan 8.290 nan 0.000 0.512 105 R N -0.137 120.414 120.500 0.085 0.000 2.189 105 R HA 0.221 4.557 4.340 -0.007 0.000 0.218 105 R C 1.309 177.658 176.300 0.080 0.000 1.074 105 R CA 0.867 57.008 56.100 0.069 0.000 0.991 105 R CB -0.214 30.118 30.300 0.053 0.000 0.883 105 R HN 0.968 nan 8.270 nan 0.000 0.457 106 G N -0.202 108.663 108.800 0.109 0.000 2.619 106 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.686 106 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.686 106 G C -0.791 174.202 174.900 0.155 0.000 1.256 106 G CA -0.888 44.301 45.100 0.148 0.000 0.826 106 G HN 0.043 nan 8.290 nan 0.000 0.619 107 T N 0.733 115.416 114.554 0.216 0.000 2.809 107 T HA 0.610 4.956 4.350 -0.007 0.000 0.284 107 T C 0.288 175.115 174.700 0.211 0.000 0.992 107 T CA 0.267 62.483 62.100 0.194 0.000 0.957 107 T CB 1.568 70.557 68.868 0.202 0.000 0.942 107 T HN 1.110 nan 8.240 nan 0.000 0.439 108 S N 3.286 119.074 115.700 0.148 0.000 2.439 108 S HA 0.496 4.962 4.470 -0.007 0.000 0.282 108 S C -0.435 174.243 174.600 0.129 0.000 1.170 108 S CA -0.748 57.533 58.200 0.135 0.000 1.054 108 S CB -0.199 63.055 63.200 0.090 0.000 0.956 108 S HN 0.524 nan 8.310 nan 0.000 0.490 109 L N 7.157 128.482 121.223 0.170 0.000 2.313 109 L HA 0.674 5.010 4.340 -0.007 0.000 0.283 109 L C -1.100 175.805 176.870 0.059 0.000 1.013 109 L CA -0.249 54.659 54.840 0.113 0.000 0.816 109 L CB 1.209 43.353 42.059 0.141 0.000 1.236 109 L HN 0.656 nan 8.230 nan 0.000 0.419 110 I N 6.108 126.666 120.570 -0.021 0.000 2.411 110 I HA 0.328 4.494 4.170 -0.007 0.000 0.284 110 I C -0.883 175.084 176.117 -0.250 0.000 1.012 110 I CA -0.813 60.400 61.300 -0.144 0.000 1.119 110 I CB 1.869 39.749 38.000 -0.201 0.000 1.261 110 I HN 0.238 nan 8.210 nan 0.000 0.448 111 V N 5.937 125.731 119.914 -0.200 0.000 2.333 111 V HA 0.220 4.336 4.120 -0.007 0.000 0.274 111 V C -0.137 175.842 176.094 -0.192 0.000 1.028 111 V CA -0.589 61.625 62.300 -0.144 0.000 0.851 111 V CB 0.412 32.206 31.823 -0.048 0.000 1.000 111 V HN 0.582 nan 8.190 nan 0.000 0.456 112 H N 6.486 125.576 119.070 0.033 0.000 2.722 112 H HA 0.284 4.836 4.556 -0.007 0.000 0.328 112 H C -2.164 173.180 175.328 0.026 0.000 1.067 112 H CA -1.310 54.755 56.048 0.029 0.000 1.447 112 H CB 0.769 30.553 29.762 0.036 0.000 1.469 112 H HN 0.457 nan 8.280 nan 0.000 0.544 113 P HA -0.076 nan 4.420 nan 0.000 0.272 113 P C -0.910 176.436 177.300 0.078 0.000 1.223 113 P CA -0.155 62.978 63.100 0.055 0.000 0.784 113 P CB 0.694 32.376 31.700 -0.030 0.000 0.923 114 Y N 3.117 123.394 120.300 -0.039 0.000 2.425 114 Y HA 0.271 4.817 4.550 -0.007 0.000 0.347 114 Y C -0.160 175.689 175.900 -0.085 0.000 0.976 114 Y CA -0.643 57.431 58.100 -0.043 0.000 1.190 114 Y CB 0.048 38.491 38.460 -0.029 0.000 1.136 114 Y HN 0.116 nan 8.280 nan 0.000 0.517 115 I N 7.443 127.688 120.570 -0.541 0.000 2.287 115 I HA 0.093 4.259 4.170 -0.007 0.000 0.290 115 I C 1.082 176.780 176.117 -0.699 0.000 1.069 115 I CA 0.102 61.104 61.300 -0.497 0.000 1.237 115 I CB 0.958 38.750 38.000 -0.347 0.000 1.418 115 I HN 0.818 nan 8.210 nan 0.000 0.481 116 Q N 4.633 124.086 119.800 -0.578 0.000 2.172 116 Q HA -0.021 4.315 4.340 -0.007 0.000 0.200 116 Q C -0.002 175.889 176.000 -0.181 0.000 0.964 116 Q CA 1.228 56.789 55.803 -0.403 0.000 0.855 116 Q CB 0.443 29.176 28.738 -0.008 0.000 0.918 116 Q HN 0.538 nan 8.270 nan 0.000 0.444 117 N N 1.365 119.992 118.700 -0.121 0.000 2.791 117 N HA 0.283 5.019 4.740 -0.007 0.000 0.265 117 N C -2.718 172.769 175.510 -0.039 0.000 1.580 117 N CA -1.073 51.953 53.050 -0.040 0.000 0.809 117 N CB 1.476 39.981 38.487 0.030 0.000 1.178 117 N HN 0.108 nan 8.380 nan 0.000 0.499 118 P HA 0.073 nan 4.420 nan 0.000 0.266 118 P C -0.084 177.214 177.300 -0.003 0.000 1.193 118 P CA 0.409 63.474 63.100 -0.058 0.000 0.770 118 P CB 0.722 32.390 31.700 -0.054 0.000 0.836 119 D N 1.478 121.885 120.400 0.013 0.000 3.407 119 D HA 0.145 4.781 4.640 -0.007 0.000 0.291 119 D C -2.586 173.749 176.300 0.058 0.000 1.309 119 D CA -1.613 52.416 54.000 0.047 0.000 0.747 119 D CB -0.024 40.819 40.800 0.072 0.000 1.343 119 D HN 0.105 nan 8.370 nan 0.000 0.631 120 P HA 0.368 nan 4.420 nan 0.000 0.262 120 P C -0.720 176.646 177.300 0.110 0.000 1.182 120 P CA 0.064 63.238 63.100 0.122 0.000 0.761 120 P CB 1.135 32.965 31.700 0.217 0.000 0.795 121 A N 2.893 125.766 122.820 0.087 0.000 2.594 121 A HA 0.525 4.841 4.320 -0.007 0.000 0.296 121 A C -1.347 176.120 177.584 -0.196 0.000 1.061 121 A CA -0.588 51.362 52.037 -0.144 0.000 0.689 121 A CB 1.336 20.085 19.000 -0.418 0.000 1.280 121 A HN 0.243 nan 8.150 nan 0.000 0.406 122 V N 2.186 121.933 119.914 -0.279 0.000 2.384 122 V HA 0.550 4.666 4.120 -0.007 0.000 0.287 122 V C -1.156 174.785 176.094 -0.255 0.000 1.020 122 V CA -0.275 61.948 62.300 -0.130 0.000 0.850 122 V CB 0.677 32.498 31.823 -0.002 0.000 0.987 122 V HN 0.736 nan 8.190 nan 0.000 0.436 123 Y N 2.295 122.697 120.300 0.170 0.000 2.509 123 Y HA 0.584 5.130 4.550 -0.007 0.000 0.341 123 Y C 0.224 176.213 175.900 0.147 0.000 1.038 123 Y CA -0.819 57.359 58.100 0.131 0.000 1.089 123 Y CB 1.683 40.209 38.460 0.110 0.000 1.241 123 Y HN 0.551 nan 8.280 nan 0.000 0.468 124 Q N 2.050 122.022 119.800 0.286 0.000 2.293 124 Q HA 0.624 4.960 4.340 -0.007 0.000 0.261 124 Q C -2.079 174.026 176.000 0.176 0.000 0.960 124 Q CA -0.824 55.104 55.803 0.209 0.000 0.882 124 Q CB 0.937 29.763 28.738 0.147 0.000 1.275 124 Q HN 0.621 nan 8.270 nan 0.000 0.445 125 L N 3.271 124.592 121.223 0.163 0.000 2.341 125 L HA 0.559 4.895 4.340 -0.007 0.000 0.278 125 L C -0.550 176.377 176.870 0.095 0.000 1.005 125 L CA -0.512 54.397 54.840 0.113 0.000 0.818 125 L CB 1.682 43.805 42.059 0.107 0.000 1.259 125 L HN 0.577 nan 8.230 nan 0.000 0.418 126 R N 0.711 121.251 120.500 0.067 0.000 2.536 126 R HA 0.387 4.723 4.340 -0.007 0.000 0.279 126 R C -0.594 175.728 176.300 0.035 0.000 1.001 126 R CA -0.759 55.373 56.100 0.055 0.000 1.027 126 R CB 0.501 30.828 30.300 0.046 0.000 1.096 126 R HN 0.491 nan 8.270 nan 0.000 0.502 127 D N -0.019 120.398 120.400 0.029 0.000 2.425 127 D HA -0.040 4.596 4.640 -0.007 0.000 0.247 127 D C 0.544 176.850 176.300 0.009 0.000 1.147 127 D CA 0.325 54.331 54.000 0.011 0.000 0.879 127 D CB 0.974 41.779 40.800 0.007 0.000 1.179 127 D HN 0.521 nan 8.370 nan 0.000 0.456 128 S N 3.169 118.869 115.700 0.001 0.000 2.481 128 S HA -0.162 4.304 4.470 -0.007 0.000 0.231 128 S C 1.648 176.248 174.600 -0.000 0.000 0.996 128 S CA 0.615 58.815 58.200 0.000 0.000 0.942 128 S CB 0.015 63.213 63.200 -0.004 0.000 0.768 128 S HN 0.415 nan 8.310 nan 0.000 0.520 129 K N 2.174 122.573 120.400 -0.002 0.000 2.057 129 K HA -0.014 4.302 4.320 -0.007 0.000 0.206 129 K C 1.689 178.291 176.600 0.003 0.000 1.050 129 K CA 1.532 57.818 56.287 -0.002 0.000 0.935 129 K CB -0.027 32.469 32.500 -0.005 0.000 0.715 129 K HN 0.626 nan 8.250 nan 0.000 0.439 130 S N -4.517 111.187 115.700 0.008 0.000 6.388 130 S HA 0.122 4.588 4.470 -0.007 0.000 0.104 130 S C 0.883 175.494 174.600 0.018 0.000 1.345 130 S CA 0.002 58.209 58.200 0.012 0.000 1.150 130 S CB -0.057 63.150 63.200 0.012 0.000 1.828 130 S HN 0.037 nan 8.310 nan 0.000 0.600 131 S N 0.012 115.726 115.700 0.024 0.000 2.551 131 S HA 0.257 4.723 4.470 -0.007 0.000 0.236 131 S C -0.908 173.710 174.600 0.030 0.000 0.915 131 S CA 0.919 59.132 58.200 0.022 0.000 1.525 131 S CB -0.106 63.104 63.200 0.017 0.000 1.256 131 S HN 0.517 nan 8.310 nan 0.000 0.641 132 D N 0.454 120.877 120.400 0.038 0.000 2.553 132 D HA -0.114 4.522 4.640 -0.007 0.000 0.178 132 D C -0.074 176.264 176.300 0.063 0.000 0.951 132 D CA 1.371 55.399 54.000 0.047 0.000 1.015 132 D CB -0.978 39.847 40.800 0.043 0.000 1.069 132 D HN 0.496 nan 8.370 nan 0.000 0.463 133 K N 0.692 121.126 120.400 0.057 0.000 2.154 133 K HA 0.592 4.908 4.320 -0.007 0.000 0.264 133 K C 0.407 177.056 176.600 0.082 0.000 1.008 133 K CA 0.041 56.370 56.287 0.069 0.000 0.937 133 K CB 1.624 34.149 32.500 0.041 0.000 1.002 133 K HN 0.227 nan 8.250 nan 0.000 0.469 134 S N -0.594 115.177 115.700 0.118 0.000 2.587 134 S HA 0.582 5.048 4.470 -0.007 0.000 0.269 134 S C -0.934 173.786 174.600 0.201 0.000 1.154 134 S CA -0.974 57.310 58.200 0.140 0.000 0.824 134 S CB 1.119 64.409 63.200 0.151 0.000 1.118 134 S HN 0.421 nan 8.310 nan 0.000 0.462 135 V N -1.827 118.213 119.914 0.210 0.000 3.102 135 V HA 0.892 5.008 4.120 -0.007 0.000 0.312 135 V C -0.406 175.882 176.094 0.323 0.000 1.135 135 V CA -0.913 61.563 62.300 0.294 0.000 1.022 135 V CB 0.983 32.932 31.823 0.210 0.000 1.056 135 V HN 1.207 nan 8.190 nan 0.000 0.436 136 C N 2.950 122.499 119.300 0.416 0.000 2.355 136 C HA 0.823 5.279 4.460 -0.007 0.000 0.332 136 C C -0.277 175.027 174.990 0.523 0.000 1.255 136 C CA -0.363 58.915 59.018 0.434 0.000 1.792 136 C CB 0.541 28.545 27.740 0.440 0.000 2.300 136 C HN 0.910 nan 8.230 nan 0.000 0.515 137 L N 3.937 125.441 121.223 0.469 0.000 2.343 137 L HA 0.611 4.947 4.340 -0.007 0.000 0.278 137 L C -0.981 176.105 176.870 0.361 0.000 0.996 137 L CA -0.231 54.867 54.840 0.430 0.000 0.831 137 L CB 0.634 42.903 42.059 0.349 0.000 1.232 137 L HN 0.632 nan 8.230 nan 0.000 0.413 138 F N 4.885 124.820 119.950 -0.024 0.000 2.391 138 F HA 0.722 5.244 4.527 -0.007 0.000 0.359 138 F C -0.117 175.752 175.800 0.115 0.000 1.122 138 F CA -0.004 57.821 58.000 -0.292 0.000 1.120 138 F CB 1.034 39.274 39.000 -1.267 0.000 1.142 138 F HN 0.600 nan 8.300 nan 0.000 0.483 139 T N 3.752 118.288 114.554 -0.030 0.000 2.864 139 T HA 0.374 4.720 4.350 -0.007 0.000 0.299 139 T C -0.903 173.660 174.700 -0.229 0.000 1.166 139 T CA -0.335 61.666 62.100 -0.166 0.000 1.007 139 T CB 1.060 69.962 68.868 0.056 0.000 1.219 139 T HN 0.581 nan 8.240 nan 0.000 0.506 140 D N 0.203 120.370 120.400 -0.387 0.000 3.041 140 D HA -0.132 4.504 4.640 -0.007 0.000 0.220 140 D C -0.174 175.967 176.300 -0.265 0.000 1.157 140 D CA 1.307 55.148 54.000 -0.265 0.000 0.876 140 D CB -2.082 38.709 40.800 -0.015 0.000 1.107 140 D HN 0.504 nan 8.370 nan 0.000 0.422 141 F N 0.444 120.193 119.950 -0.335 0.000 2.371 141 F HA 0.508 5.031 4.527 -0.007 0.000 0.329 141 F C 1.049 176.725 175.800 -0.206 0.000 1.107 141 F CA -1.416 56.413 58.000 -0.285 0.000 1.137 141 F CB 0.579 39.308 39.000 -0.451 0.000 1.214 141 F HN -0.233 nan 8.300 nan 0.000 0.536 142 D N 0.060 120.503 120.400 0.071 0.000 2.369 142 D HA 0.061 4.697 4.640 -0.007 0.000 0.241 142 D C 0.525 176.861 176.300 0.058 0.000 1.271 142 D CA -0.591 53.398 54.000 -0.018 0.000 0.942 142 D CB 0.535 41.316 40.800 -0.031 0.000 1.129 142 D HN 0.531 nan 8.370 nan 0.000 0.476 143 S N -0.861 114.829 115.700 -0.017 0.000 2.607 143 S HA -0.064 4.402 4.470 -0.007 0.000 0.224 143 S C 1.335 175.874 174.600 -0.102 0.000 0.969 143 S CA 0.180 58.368 58.200 -0.020 0.000 0.927 143 S CB -0.246 62.947 63.200 -0.011 0.000 0.772 143 S HN 0.452 nan 8.310 nan 0.000 0.533 144 Q N 0.594 120.367 119.800 -0.045 0.000 2.402 144 Q HA 0.101 4.437 4.340 -0.007 0.000 0.206 144 Q C 0.048 176.037 176.000 -0.018 0.000 0.919 144 Q CA 0.338 56.105 55.803 -0.060 0.000 0.923 144 Q CB 0.123 28.841 28.738 -0.034 0.000 1.048 144 Q HN 0.270 nan 8.270 nan 0.000 0.515 145 T N 1.999 116.575 114.554 0.036 0.000 2.888 145 T HA 0.037 4.383 4.350 -0.007 0.000 0.301 145 T C -0.217 174.474 174.700 -0.016 0.000 1.001 145 T CA 0.045 62.148 62.100 0.005 0.000 1.147 145 T CB 0.307 69.153 68.868 -0.037 0.000 0.931 145 T HN 0.192 nan 8.240 nan 0.000 0.541 146 N N 2.322 121.007 118.700 -0.026 0.000 2.421 146 N HA 0.394 5.130 4.740 -0.007 0.000 0.285 146 N C -1.168 174.339 175.510 -0.005 0.000 1.027 146 N CA -0.605 52.446 53.050 0.000 0.000 0.918 146 N CB 0.814 39.305 38.487 0.007 0.000 1.152 146 N HN 0.230 nan 8.380 nan 0.000 0.485 147 V N 3.468 123.405 119.914 0.038 0.000 2.293 147 V HA 0.228 4.344 4.120 -0.007 0.000 0.275 147 V C 0.107 176.262 176.094 0.101 0.000 1.021 147 V CA -0.509 61.842 62.300 0.085 0.000 0.815 147 V CB 0.365 32.277 31.823 0.148 0.000 1.025 147 V HN 0.751 nan 8.190 nan 0.000 0.448 148 S N 3.491 119.236 115.700 0.075 0.000 2.739 148 S HA 0.655 5.121 4.470 -0.007 0.000 0.306 148 S C -0.453 174.173 174.600 0.044 0.000 1.115 148 S CA -0.819 57.412 58.200 0.053 0.000 0.985 148 S CB 1.921 65.136 63.200 0.026 0.000 1.133 148 S HN 0.625 nan 8.310 nan 0.000 0.541 149 Q N 0.947 120.755 119.800 0.012 0.000 2.466 149 Q HA 0.350 4.686 4.340 -0.007 0.000 0.242 149 Q C -1.073 174.898 176.000 -0.048 0.000 1.046 149 Q CA -0.347 55.440 55.803 -0.026 0.000 0.841 149 Q CB 0.612 29.325 28.738 -0.042 0.000 1.193 149 Q HN 0.702 nan 8.270 nan 0.000 0.508 150 S N 4.302 119.968 115.700 -0.056 0.000 2.808 150 S HA -0.054 4.412 4.470 -0.007 0.000 0.342 150 S C -0.384 174.169 174.600 -0.078 0.000 1.154 150 S CA 0.011 58.175 58.200 -0.060 0.000 1.476 150 S CB -0.697 62.466 63.200 -0.062 0.000 1.290 150 S HN 0.607 nan 8.310 nan 0.000 0.582 151 K N 2.018 122.376 120.400 -0.071 0.000 2.547 151 K HA -0.007 4.309 4.320 -0.007 0.000 0.275 151 K C -0.341 176.198 176.600 -0.101 0.000 1.001 151 K CA 0.554 56.789 56.287 -0.085 0.000 1.111 151 K CB 0.109 32.571 32.500 -0.064 0.000 0.832 151 K HN 0.334 nan 8.250 nan 0.000 0.485 152 D N 2.387 122.703 120.400 -0.140 0.000 2.369 152 D HA 0.018 4.654 4.640 -0.007 0.000 0.185 152 D C -1.064 175.094 176.300 -0.237 0.000 1.253 152 D CA 0.114 54.021 54.000 -0.155 0.000 1.107 152 D CB 0.026 40.745 40.800 -0.134 0.000 1.588 152 D HN 0.704 nan 8.370 nan 0.000 0.561 153 S N 2.306 117.880 115.700 -0.211 0.000 2.550 153 S HA 0.187 4.653 4.470 -0.007 0.000 0.285 153 S C 0.602 174.986 174.600 -0.360 0.000 1.326 153 S CA 0.972 59.011 58.200 -0.268 0.000 1.037 153 S CB 0.975 64.077 63.200 -0.163 0.000 0.838 153 S HN 0.473 nan 8.310 nan 0.000 0.519 154 D N -1.377 118.703 120.400 -0.533 0.000 2.603 154 D HA -0.138 4.498 4.640 -0.007 0.000 0.180 154 D C -0.537 175.259 176.300 -0.840 0.000 0.972 154 D CA 1.422 55.086 54.000 -0.559 0.000 1.022 154 D CB -1.441 39.188 40.800 -0.285 0.000 1.079 154 D HN 0.532 nan 8.370 nan 0.000 0.455 155 V N 1.567 120.947 119.914 -0.891 0.000 2.350 155 V HA 0.431 4.547 4.120 -0.007 0.000 0.285 155 V C -0.407 175.109 176.094 -0.963 0.000 1.014 155 V CA -0.743 61.037 62.300 -0.866 0.000 0.831 155 V CB 0.916 32.452 31.823 -0.478 0.000 1.000 155 V HN 0.002 nan 8.190 nan 0.000 0.433 156 Y N 4.957 124.753 120.300 -0.840 0.000 2.361 156 Y HA 0.732 5.278 4.550 -0.006 0.000 0.332 156 Y C 0.187 175.669 175.900 -0.697 0.000 1.101 156 Y CA -1.022 56.523 58.100 -0.924 0.000 1.137 156 Y CB 1.526 38.951 38.460 -1.726 0.000 1.207 156 Y HN 0.421 nan 8.280 nan 0.000 0.463 157 I N 2.779 123.211 120.570 -0.229 0.000 2.500 157 I HA 0.232 4.398 4.170 -0.007 0.000 0.286 157 I C -0.192 175.989 176.117 0.106 0.000 1.063 157 I CA -0.815 60.461 61.300 -0.040 0.000 1.062 157 I CB 2.137 40.097 38.000 -0.067 0.000 1.223 157 I HN 0.691 nan 8.210 nan 0.000 0.435 158 T N 0.368 115.071 114.554 0.247 0.000 2.754 158 T HA 0.234 4.580 4.350 -0.007 0.000 0.286 158 T C -0.103 174.742 174.700 0.241 0.000 0.997 158 T CA -0.530 61.724 62.100 0.256 0.000 0.982 158 T CB 1.674 70.730 68.868 0.313 0.000 1.027 158 T HN 0.458 nan 8.240 nan 0.000 0.529 159 D N -0.006 120.513 120.400 0.199 0.000 2.354 159 D HA 0.190 4.826 4.640 -0.007 0.000 0.247 159 D C 0.159 176.590 176.300 0.218 0.000 1.138 159 D CA -0.661 53.451 54.000 0.186 0.000 0.958 159 D CB 0.823 41.709 40.800 0.142 0.000 1.144 159 D HN 0.732 nan 8.370 nan 0.000 0.458 160 K N -0.009 120.528 120.400 0.229 0.000 2.355 160 K HA 0.314 4.630 4.320 -0.007 0.000 0.270 160 K C -0.598 176.103 176.600 0.168 0.000 1.003 160 K CA -0.663 55.781 56.287 0.261 0.000 0.957 160 K CB 0.738 33.450 32.500 0.352 0.000 0.939 160 K HN 0.265 nan 8.250 nan 0.000 0.482 161 C N 2.608 121.981 119.300 0.122 0.000 2.698 161 C HA 0.499 4.955 4.460 -0.007 0.000 0.309 161 C C -0.901 174.089 174.990 -0.001 0.000 1.186 161 C CA -0.542 58.515 59.018 0.066 0.000 1.474 161 C CB 1.351 29.139 27.740 0.079 0.000 2.020 161 C HN 0.689 nan 8.230 nan 0.000 0.474 162 V N 6.342 126.249 119.914 -0.012 0.000 2.427 162 V HA 0.616 4.732 4.120 -0.007 0.000 0.286 162 V C -0.257 175.814 176.094 -0.039 0.000 1.034 162 V CA -0.361 61.907 62.300 -0.054 0.000 0.893 162 V CB 1.245 33.041 31.823 -0.044 0.000 0.982 162 V HN 0.799 nan 8.190 nan 0.000 0.452 163 L N 2.114 123.303 121.223 -0.056 0.000 2.381 163 L HA 0.901 5.236 4.340 -0.007 0.000 0.268 163 L C -1.055 175.798 176.870 -0.029 0.000 0.997 163 L CA -0.600 54.226 54.840 -0.023 0.000 0.818 163 L CB 1.926 43.987 42.059 0.002 0.000 1.310 163 L HN 0.340 nan 8.230 nan 0.000 0.416 164 D N 3.763 124.163 120.400 -0.001 0.000 2.391 164 D HA 0.544 5.180 4.640 -0.007 0.000 0.245 164 D C -0.493 175.842 176.300 0.059 0.000 1.069 164 D CA 0.068 54.076 54.000 0.012 0.000 0.831 164 D CB 2.017 42.820 40.800 0.004 0.000 1.204 164 D HN 0.652 nan 8.370 nan 0.000 0.503 165 M N 2.324 121.996 119.600 0.120 0.000 2.754 165 M HA 0.244 4.719 4.480 -0.007 0.000 0.327 165 M C 1.521 177.882 176.300 0.102 0.000 1.288 165 M CA -0.366 55.010 55.300 0.127 0.000 1.324 165 M CB 0.916 33.634 32.600 0.196 0.000 1.169 165 M HN 0.292 nan 8.290 nan 0.000 0.494 166 R N 1.001 121.538 120.500 0.061 0.000 2.103 166 R HA -0.165 4.171 4.340 -0.007 0.000 0.242 166 R C 2.189 178.515 176.300 0.043 0.000 1.142 166 R CA 2.442 58.570 56.100 0.047 0.000 0.960 166 R CB 0.038 30.356 30.300 0.030 0.000 0.858 166 R HN 0.703 nan 8.270 nan 0.000 0.439 167 S N 0.406 116.126 115.700 0.034 0.000 2.442 167 S HA -0.182 4.284 4.470 -0.007 0.000 0.236 167 S C 1.775 176.392 174.600 0.028 0.000 1.007 167 S CA 1.421 59.636 58.200 0.024 0.000 0.965 167 S CB -0.268 62.940 63.200 0.013 0.000 0.773 167 S HN 0.608 nan 8.310 nan 0.000 0.504 168 M N -0.412 119.215 119.600 0.045 0.000 2.484 168 M HA 0.433 4.909 4.480 -0.007 0.000 0.307 168 M C 0.000 176.361 176.300 0.101 0.000 1.149 168 M CA 0.257 55.587 55.300 0.049 0.000 0.972 168 M CB -0.153 32.452 32.600 0.008 0.000 1.400 168 M HN 0.028 nan 8.290 nan 0.000 0.508 169 D N 2.153 122.611 120.400 0.097 0.000 2.686 169 D HA -0.251 4.385 4.640 -0.007 0.000 0.235 169 D C -1.364 175.036 176.300 0.168 0.000 1.160 169 D CA 0.927 54.988 54.000 0.101 0.000 0.645 169 D CB -1.089 39.756 40.800 0.075 0.000 1.039 169 D HN 0.672 nan 8.370 nan 0.000 0.423 170 F N 0.266 120.214 119.950 -0.003 0.000 2.551 170 F HA 0.579 5.102 4.527 -0.007 0.000 0.316 170 F C -0.749 175.038 175.800 -0.021 0.000 1.089 170 F CA -0.766 57.227 58.000 -0.013 0.000 0.915 170 F CB 1.234 40.222 39.000 -0.020 0.000 1.186 170 F HN -0.010 nan 8.300 nan 0.000 0.456 171 K N 2.947 122.889 120.400 -0.763 0.000 2.502 171 K HA 0.796 5.112 4.320 -0.007 0.000 0.257 171 K C -1.900 174.196 176.600 -0.841 0.000 0.938 171 K CA -0.743 55.212 56.287 -0.554 0.000 0.819 171 K CB 2.076 34.418 32.500 -0.263 0.000 1.333 171 K HN 0.713 nan 8.250 nan 0.000 0.434 172 S N 1.205 116.613 115.700 -0.487 0.000 2.556 172 S HA 0.461 4.926 4.470 -0.007 0.000 0.271 172 S C -1.161 173.235 174.600 -0.341 0.000 1.135 172 S CA -1.095 56.848 58.200 -0.429 0.000 0.858 172 S CB 1.265 64.313 63.200 -0.254 0.000 1.114 172 S HN 0.628 nan 8.310 nan 0.000 0.468 173 N N 1.386 119.776 118.700 -0.518 0.000 2.487 173 N HA 0.740 5.476 4.740 -0.007 0.000 0.292 173 N C -0.620 174.438 175.510 -0.753 0.000 1.108 173 N CA -0.310 52.361 53.050 -0.632 0.000 0.956 173 N CB 1.817 39.718 38.487 -0.977 0.000 1.176 173 N HN 0.932 nan 8.380 nan 0.000 0.484 174 S N -0.802 114.692 115.700 -0.344 0.000 2.570 174 S HA 0.878 5.344 4.470 -0.007 0.000 0.270 174 S C -1.432 173.292 174.600 0.207 0.000 1.149 174 S CA -0.961 57.196 58.200 -0.071 0.000 0.837 174 S CB 1.919 65.119 63.200 0.001 0.000 1.124 174 S HN 0.684 nan 8.310 nan 0.000 0.465 175 A N 0.935 123.952 122.820 0.328 0.000 2.549 175 A HA 0.817 5.133 4.320 -0.007 0.000 0.297 175 A C -1.244 176.658 177.584 0.529 0.000 1.061 175 A CA -0.773 51.518 52.037 0.422 0.000 0.690 175 A CB 1.644 20.944 19.000 0.501 0.000 1.287 175 A HN 1.159 nan 8.150 nan 0.000 0.402 176 V N 0.590 120.829 119.914 0.541 0.000 2.715 176 V HA 0.872 4.988 4.120 -0.007 0.000 0.310 176 V C 0.318 176.776 176.094 0.607 0.000 1.054 176 V CA 0.015 62.667 62.300 0.586 0.000 0.928 176 V CB 1.697 33.779 31.823 0.433 0.000 1.007 176 V HN 1.587 nan 8.190 nan 0.000 0.437 177 A N 3.742 126.897 122.820 0.560 0.000 2.449 177 A HA 0.978 5.294 4.320 -0.007 0.000 0.302 177 A C -1.480 176.417 177.584 0.522 0.000 1.048 177 A CA -0.588 51.631 52.037 0.304 0.000 0.708 177 A CB 1.556 20.415 19.000 -0.234 0.000 1.274 177 A HN 1.352 nan 8.150 nan 0.000 0.410 178 W N 0.577 121.895 121.300 0.030 0.000 3.074 178 W HA 0.809 5.463 4.660 -0.009 0.000 0.332 178 W C -0.798 175.458 176.519 -0.439 0.000 1.253 178 W CA -0.404 56.892 57.345 -0.082 0.000 1.180 178 W CB 0.996 30.481 29.460 0.043 0.000 1.445 178 W HN 1.129 nan 8.180 nan 0.000 0.573 179 S N 0.248 115.677 115.700 -0.452 0.000 2.550 179 S HA 0.257 4.723 4.470 -0.007 0.000 0.270 179 S C 0.046 174.570 174.600 -0.126 0.000 1.145 179 S CA -0.304 57.537 58.200 -0.597 0.000 0.852 179 S CB 1.005 63.420 63.200 -1.309 0.000 1.119 179 S HN 0.732 nan 8.310 nan 0.000 0.465 180 N N 1.998 120.664 118.700 -0.056 0.000 2.424 180 N HA 0.037 4.773 4.740 -0.007 0.000 0.178 180 N C -0.270 175.248 175.510 0.014 0.000 1.060 180 N CA 0.113 53.189 53.050 0.043 0.000 0.901 180 N CB -0.117 38.415 38.487 0.074 0.000 0.979 180 N HN 0.293 nan 8.380 nan 0.000 0.451 181 K N 1.037 121.417 120.400 -0.034 0.000 2.270 181 K HA 0.239 4.555 4.320 -0.007 0.000 0.276 181 K C 0.885 177.533 176.600 0.079 0.000 1.023 181 K CA -0.169 56.126 56.287 0.012 0.000 0.955 181 K CB 1.376 33.873 32.500 -0.005 0.000 0.975 181 K HN -0.043 nan 8.250 nan 0.000 0.471 182 S N 1.251 116.996 115.700 0.075 0.000 2.355 182 S HA -0.149 4.317 4.470 -0.007 0.000 0.222 182 S C 0.604 175.272 174.600 0.113 0.000 1.031 182 S CA 1.430 59.684 58.200 0.091 0.000 0.993 182 S CB -0.194 63.042 63.200 0.060 0.000 0.859 182 S HN 0.718 nan 8.310 nan 0.000 0.453 183 D N 0.983 121.437 120.400 0.090 0.000 2.941 183 D HA 0.039 4.675 4.640 -0.007 0.000 0.236 183 D C -0.447 175.934 176.300 0.134 0.000 1.147 183 D CA -0.107 53.940 54.000 0.079 0.000 0.975 183 D CB -1.095 39.732 40.800 0.045 0.000 1.162 183 D HN 0.330 nan 8.370 nan 0.000 0.444 184 F N 0.552 120.497 119.950 -0.009 0.000 2.507 184 F HA 0.600 5.124 4.527 -0.005 0.000 0.325 184 F C -1.113 174.686 175.800 -0.002 0.000 1.116 184 F CA -0.870 57.119 58.000 -0.019 0.000 0.930 184 F CB 1.658 40.648 39.000 -0.017 0.000 1.146 184 F HN 0.117 nan 8.300 nan 0.000 0.447 185 A N 4.180 126.579 122.820 -0.703 0.000 2.401 185 A HA 0.465 4.781 4.320 -0.007 0.000 0.310 185 A C 0.187 177.340 177.584 -0.719 0.000 1.075 185 A CA -0.659 51.056 52.037 -0.537 0.000 0.746 185 A CB 0.805 19.653 19.000 -0.252 0.000 1.277 185 A HN 1.013 nan 8.150 nan 0.000 0.425 186 C N 0.879 119.940 119.300 -0.398 0.000 2.419 186 C HA 0.046 4.502 4.460 -0.007 0.000 0.281 186 C C 3.016 177.920 174.990 -0.144 0.000 1.336 186 C CA 1.331 60.218 59.018 -0.217 0.000 1.770 186 C CB -1.570 26.160 27.740 -0.017 0.000 1.929 186 C HN 0.940 nan 8.230 nan 0.000 0.509 187 A N 1.431 124.162 122.820 -0.150 0.000 1.859 187 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 187 A C 1.369 178.880 177.584 -0.121 0.000 1.198 187 A CA 1.662 53.634 52.037 -0.108 0.000 0.629 187 A CB -0.697 18.245 19.000 -0.097 0.000 0.830 187 A HN 0.810 nan 8.150 nan 0.000 0.446 188 N N -0.562 118.034 118.700 -0.172 0.000 2.920 188 N HA 0.477 5.213 4.740 -0.007 0.000 0.310 188 N C 0.536 175.921 175.510 -0.208 0.000 1.384 188 N CA 0.236 53.194 53.050 -0.153 0.000 1.083 188 N CB 0.655 39.068 38.487 -0.123 0.000 1.389 188 N HN 0.480 nan 8.380 nan 0.000 0.521 189 A N 0.164 122.845 122.820 -0.230 0.000 1.944 189 A HA 0.203 4.519 4.320 -0.007 0.000 0.207 189 A C 0.497 177.829 177.584 -0.421 0.000 1.265 189 A CA 0.403 52.247 52.037 -0.321 0.000 0.712 189 A CB 0.005 18.778 19.000 -0.378 0.000 0.915 189 A HN 0.252 nan 8.150 nan 0.000 0.470 190 F N 1.600 121.462 119.950 -0.146 0.000 2.883 190 F HA 0.416 4.939 4.527 -0.007 0.000 0.312 190 F C 0.050 175.724 175.800 -0.210 0.000 1.246 190 F CA -0.115 57.764 58.000 -0.202 0.000 1.238 190 F CB -0.533 38.219 39.000 -0.414 0.000 1.195 190 F HN 0.333 nan 8.300 nan 0.000 0.526 191 N N 0.000 118.664 118.700 -0.060 0.000 1.763 191 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 191 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 191 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667