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 1piv_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQYLTSDNHQ SPCAIPEFDV TPPIDIPGEV KNMMELAEID DATA SEQUENCE TMIPLNLEST KRNTMDMYRV TLSDSADLSQ PILCLSLSPA FDPRLSHTML DATA SEQUENCE GEVLNYYTHW AGSLKFTFLF CGSMMATGKI LVAYAPPGAQ PPTSRKEAML DATA SEQUENCE GTHVIWDLGL QSSCTMVVPW ISNVTYRQTT QDSFTEGGYI SMFYQTRIVV DATA SEQUENCE PLSTPKSMSM LGFVSACNDF SVRLLRDTTH ISQSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N 3.817 125.039 121.223 -0.003 0.000 2.534 2 L HA 0.446 4.786 4.340 0.000 0.000 0.271 2 L C -1.696 175.173 176.870 -0.003 0.000 1.178 2 L CA -1.074 53.765 54.840 -0.002 0.000 0.907 2 L CB 0.108 42.166 42.059 -0.003 0.000 1.164 2 L HN 0.267 nan 8.230 nan 0.000 0.482 3 P HA 0.142 nan 4.420 nan 0.000 0.264 3 P C -1.064 176.235 177.300 -0.002 0.000 1.236 3 P CA -0.074 63.024 63.100 -0.002 0.000 0.811 3 P CB 0.361 32.060 31.700 -0.001 0.000 0.840 4 V N 1.982 121.894 119.914 -0.003 0.000 2.919 4 V HA 0.686 4.806 4.120 0.000 0.000 0.316 4 V C -0.712 175.380 176.094 -0.003 0.000 1.077 4 V CA -1.195 61.103 62.300 -0.003 0.000 0.977 4 V CB 2.286 34.105 31.823 -0.005 0.000 1.039 4 V HN 0.336 nan 8.190 nan 0.000 0.441 5 L N 2.642 123.864 121.223 -0.002 0.000 2.406 5 L HA 0.579 4.919 4.340 0.000 0.000 0.272 5 L C -0.457 176.412 176.870 -0.002 0.000 0.980 5 L CA -0.452 54.387 54.840 -0.002 0.000 0.831 5 L CB 1.718 43.777 42.059 -0.000 0.000 1.253 5 L HN 0.806 nan 8.230 nan 0.000 0.406 6 N N 3.307 122.006 118.700 -0.002 0.000 2.452 6 N HA 0.090 4.830 4.740 0.000 0.000 0.266 6 N C -0.143 175.367 175.510 0.000 0.000 1.209 6 N CA 0.195 53.243 53.050 -0.002 0.000 0.929 6 N CB 1.082 39.567 38.487 -0.003 0.000 1.063 6 N HN 0.680 nan 8.380 nan 0.000 0.472 7 T N -0.520 114.035 114.554 0.002 0.000 2.899 7 T HA 0.373 4.723 4.350 0.000 0.000 0.284 7 T C -2.434 172.270 174.700 0.006 0.000 1.004 7 T CA -1.731 60.371 62.100 0.005 0.000 1.043 7 T CB 0.938 69.810 68.868 0.007 0.000 1.013 7 T HN 0.201 nan 8.240 nan 0.000 0.518 8 P HA 0.232 nan 4.420 nan 0.000 0.264 8 P C 1.172 178.480 177.300 0.013 0.000 1.179 8 P CA 1.133 64.239 63.100 0.009 0.000 0.763 8 P CB -0.100 31.605 31.700 0.008 0.000 0.806 9 G N 1.113 109.922 108.800 0.016 0.000 2.234 9 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 9 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 9 G C 0.434 175.348 174.900 0.024 0.000 0.997 9 G CA 0.103 45.217 45.100 0.023 0.000 0.623 9 G HN 0.661 nan 8.290 nan 0.000 0.514 10 S N 1.554 117.263 115.700 0.015 0.000 2.575 10 S HA 0.329 4.799 4.470 0.000 0.000 0.295 10 S C 1.244 175.852 174.600 0.013 0.000 1.267 10 S CA 0.760 58.965 58.200 0.008 0.000 1.074 10 S CB 0.237 63.438 63.200 0.002 0.000 0.829 10 S HN 0.675 nan 8.310 nan 0.000 0.497 11 N N 0.246 118.953 118.700 0.011 0.000 2.828 11 N HA -0.180 4.560 4.740 0.000 0.000 0.248 11 N C 0.130 175.666 175.510 0.043 0.000 1.044 11 N CA 1.257 54.317 53.050 0.017 0.000 0.851 11 N CB -1.057 37.436 38.487 0.010 0.000 1.136 11 N HN 0.930 nan 8.380 nan 0.000 0.572 12 Q N -0.202 119.633 119.800 0.059 0.000 2.317 12 Q HA 0.321 4.661 4.340 0.000 0.000 0.229 12 Q C -0.743 175.360 176.000 0.172 0.000 0.984 12 Q CA -0.403 55.454 55.803 0.090 0.000 0.911 12 Q CB 0.894 29.670 28.738 0.063 0.000 1.217 12 Q HN 0.230 nan 8.270 nan 0.000 0.501 13 Y N 2.230 122.539 120.300 0.015 0.000 2.447 13 Y HA 0.363 4.913 4.550 0.000 0.000 0.325 13 Y C -1.823 174.089 175.900 0.020 0.000 0.976 13 Y CA -1.911 56.201 58.100 0.020 0.000 1.280 13 Y CB 0.941 39.408 38.460 0.013 0.000 1.104 13 Y HN 0.681 nan 8.280 nan 0.000 0.486 14 L N 6.200 127.388 121.223 -0.058 0.000 2.260 14 L HA 0.357 4.697 4.340 0.000 0.000 0.289 14 L C 1.099 177.759 176.870 -0.350 0.000 1.057 14 L CA 0.587 55.299 54.840 -0.213 0.000 0.811 14 L CB 0.990 43.016 42.059 -0.055 0.000 1.184 14 L HN 0.788 nan 8.230 nan 0.000 0.429 15 T N 1.794 116.036 114.554 -0.521 0.000 2.737 15 T HA -0.169 4.181 4.350 0.000 0.000 0.269 15 T C 1.564 176.188 174.700 -0.126 0.000 1.040 15 T CA 2.188 64.076 62.100 -0.352 0.000 1.142 15 T CB -0.023 68.674 68.868 -0.284 0.000 0.861 15 T HN 0.741 nan 8.240 nan 0.000 0.456 16 S N 1.361 116.995 115.700 -0.110 0.000 2.607 16 S HA -0.003 4.467 4.470 0.000 0.000 0.224 16 S C 0.646 175.215 174.600 -0.052 0.000 0.969 16 S CA -0.047 58.113 58.200 -0.067 0.000 0.927 16 S CB -0.392 62.768 63.200 -0.066 0.000 0.772 16 S HN 0.708 nan 8.310 nan 0.000 0.533 17 D N 1.500 121.879 120.400 -0.035 0.000 2.358 17 D HA 0.062 4.702 4.640 0.000 0.000 0.244 17 D C -0.252 175.993 176.300 -0.093 0.000 1.163 17 D CA -0.365 53.599 54.000 -0.059 0.000 0.945 17 D CB 0.307 41.117 40.800 0.018 0.000 1.152 17 D HN -0.072 nan 8.370 nan 0.000 0.451 18 N N 0.002 118.551 118.700 -0.251 0.000 2.804 18 N HA 0.208 4.948 4.740 0.000 0.000 0.251 18 N C -1.895 173.431 175.510 -0.307 0.000 1.250 18 N CA -0.376 52.549 53.050 -0.209 0.000 0.820 18 N CB -0.116 38.280 38.487 -0.152 0.000 1.156 18 N HN 0.412 nan 8.380 nan 0.000 0.512 19 H N -0.571 118.514 119.070 0.026 0.000 2.797 19 H HA 0.378 4.934 4.556 0.000 0.000 0.372 19 H C -0.348 174.986 175.328 0.011 0.000 1.168 19 H CA -0.823 55.237 56.048 0.019 0.000 1.163 19 H CB 1.592 31.368 29.762 0.023 0.000 1.778 19 H HN 0.231 nan 8.280 nan 0.000 0.551 20 Q N 0.984 120.881 119.800 0.163 0.000 2.394 20 Q HA 0.371 4.711 4.340 0.000 0.000 0.248 20 Q C -0.608 175.422 176.000 0.050 0.000 0.992 20 Q CA -0.161 55.688 55.803 0.077 0.000 0.888 20 Q CB 1.096 29.866 28.738 0.052 0.000 1.257 20 Q HN 0.687 nan 8.270 nan 0.000 0.462 21 S N 0.252 115.967 115.700 0.024 0.000 2.550 21 S HA 0.604 5.074 4.470 0.000 0.000 0.270 21 S C -2.760 171.836 174.600 -0.005 0.000 1.145 21 S CA -1.457 56.745 58.200 0.003 0.000 0.852 21 S CB 0.772 63.971 63.200 -0.001 0.000 1.119 21 S HN 0.430 nan 8.310 nan 0.000 0.465 22 P HA 0.269 nan 4.420 nan 0.000 0.268 22 P C -0.465 176.826 177.300 -0.015 0.000 1.204 22 P CA -0.349 62.744 63.100 -0.013 0.000 0.768 22 P CB -0.009 31.681 31.700 -0.016 0.000 0.842 23 C N 3.055 122.348 119.300 -0.011 0.000 2.555 23 C HA 0.410 4.870 4.460 0.000 0.000 0.385 23 C C 1.891 176.870 174.990 -0.019 0.000 1.296 23 C CA 0.155 59.163 59.018 -0.017 0.000 1.757 23 C CB -1.402 26.332 27.740 -0.008 0.000 2.445 23 C HN 0.769 nan 8.230 nan 0.000 0.571 24 A N 5.521 128.322 122.820 -0.031 0.000 2.019 24 A HA 0.084 4.404 4.320 0.000 0.000 0.219 24 A C 0.904 178.473 177.584 -0.024 0.000 1.164 24 A CA 1.155 53.175 52.037 -0.030 0.000 0.644 24 A CB -0.207 18.768 19.000 -0.041 0.000 0.805 24 A HN 0.863 nan 8.150 nan 0.000 0.449 25 I N 1.462 122.012 120.570 -0.034 0.000 2.555 25 I HA 0.235 4.405 4.170 0.000 0.000 0.275 25 I C -2.534 173.608 176.117 0.043 0.000 1.082 25 I CA -2.053 59.245 61.300 -0.002 0.000 1.167 25 I CB 1.430 39.392 38.000 -0.063 0.000 1.312 25 I HN 0.022 nan 8.210 nan 0.000 0.493 26 P HA 0.073 nan 4.420 nan 0.000 0.269 26 P C 0.256 177.614 177.300 0.097 0.000 1.215 26 P CA 0.113 63.249 63.100 0.060 0.000 0.780 26 P CB 0.477 32.200 31.700 0.038 0.000 0.898 27 E N -1.141 119.111 120.200 0.087 0.000 2.735 27 E HA -0.272 4.078 4.350 0.000 0.000 0.261 27 E C -0.107 176.559 176.600 0.110 0.000 1.137 27 E CA 0.615 57.064 56.400 0.081 0.000 0.754 27 E CB -2.011 27.716 29.700 0.044 0.000 1.352 27 E HN 0.507 nan 8.360 nan 0.000 0.430 28 F N 1.886 121.835 119.950 -0.002 0.000 2.590 28 F HA 0.014 4.541 4.527 0.000 0.000 0.389 28 F C 0.923 176.722 175.800 -0.002 0.000 1.049 28 F CA 0.011 58.010 58.000 -0.002 0.000 1.199 28 F CB 0.415 39.414 39.000 -0.002 0.000 1.058 28 F HN -0.212 nan 8.300 nan 0.000 0.556 29 D N 6.055 126.182 120.400 -0.455 0.000 2.367 29 D HA 0.103 4.743 4.640 0.000 0.000 0.255 29 D C -0.554 175.551 176.300 -0.325 0.000 1.300 29 D CA -0.033 53.777 54.000 -0.317 0.000 0.959 29 D CB 0.333 40.957 40.800 -0.293 0.000 1.064 29 D HN 0.264 nan 8.370 nan 0.000 0.509 30 V N 4.134 124.060 119.914 0.021 0.000 2.585 30 V HA 0.023 4.143 4.120 0.000 0.000 0.296 30 V C 1.023 177.154 176.094 0.062 0.000 1.035 30 V CA -0.127 62.273 62.300 0.167 0.000 1.084 30 V CB 1.113 33.056 31.823 0.200 0.000 0.953 30 V HN 0.558 nan 8.190 nan 0.000 0.483 31 T N 8.479 123.082 114.554 0.082 0.000 2.831 31 T HA 0.123 4.473 4.350 0.000 0.000 0.291 31 T C -1.813 172.910 174.700 0.038 0.000 0.981 31 T CA -0.428 61.697 62.100 0.040 0.000 1.174 31 T CB 0.264 69.162 68.868 0.050 0.000 0.929 31 T HN 0.598 nan 8.240 nan 0.000 0.532 32 P HA 0.257 nan 4.420 nan 0.000 0.270 32 P C -2.321 174.989 177.300 0.017 0.000 1.223 32 P CA -1.289 61.821 63.100 0.017 0.000 0.785 32 P CB -0.495 31.210 31.700 0.008 0.000 0.923 33 P HA 0.287 nan 4.420 nan 0.000 0.274 33 P C -0.304 177.001 177.300 0.007 0.000 1.237 33 P CA -0.116 62.991 63.100 0.011 0.000 0.793 33 P CB 0.364 32.070 31.700 0.009 0.000 0.977 34 I N -2.791 117.783 120.570 0.006 0.000 2.846 34 I HA 0.486 4.656 4.170 0.000 0.000 0.307 34 I C -0.317 175.801 176.117 0.001 0.000 1.053 34 I CA -1.135 60.166 61.300 0.003 0.000 1.050 34 I CB 1.938 39.940 38.000 0.002 0.000 1.239 34 I HN -0.005 nan 8.210 nan 0.000 0.439 35 D N 4.562 124.962 120.400 -0.000 0.000 2.455 35 D HA 0.313 4.953 4.640 0.000 0.000 0.234 35 D C -0.062 176.237 176.300 -0.002 0.000 1.224 35 D CA 0.019 54.018 54.000 -0.002 0.000 0.999 35 D CB -0.042 40.756 40.800 -0.003 0.000 1.072 35 D HN 0.416 nan 8.370 nan 0.000 0.514 36 I N 4.463 125.032 120.570 -0.002 0.000 2.529 36 I HA 0.143 4.314 4.170 0.000 0.000 0.284 36 I C -1.394 174.720 176.117 -0.005 0.000 1.082 36 I CA -1.635 59.663 61.300 -0.003 0.000 1.406 36 I CB 0.571 38.569 38.000 -0.003 0.000 1.405 36 I HN 0.211 nan 8.210 nan 0.000 0.548 37 P HA 0.155 nan 4.420 nan 0.000 0.272 37 P C 0.565 177.859 177.300 -0.010 0.000 1.240 37 P CA -0.003 63.091 63.100 -0.009 0.000 0.791 37 P CB 0.577 32.271 31.700 -0.009 0.000 0.978 38 G N -0.480 108.313 108.800 -0.012 0.000 2.147 38 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 38 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 38 G C 0.105 174.997 174.900 -0.014 0.000 1.005 38 G CA 0.049 45.141 45.100 -0.014 0.000 0.713 38 G HN 0.745 nan 8.290 nan 0.000 0.515 39 E N -0.112 120.080 120.200 -0.012 0.000 2.384 39 E HA 0.387 4.737 4.350 0.000 0.000 0.266 39 E C 0.203 176.794 176.600 -0.014 0.000 1.012 39 E CA -0.323 56.070 56.400 -0.012 0.000 0.901 39 E CB 0.686 30.381 29.700 -0.010 0.000 0.967 39 E HN 0.152 nan 8.360 nan 0.000 0.435 40 V N 6.030 125.935 119.914 -0.015 0.000 2.398 40 V HA 0.157 4.277 4.120 0.000 0.000 0.286 40 V C 0.714 176.800 176.094 -0.014 0.000 1.026 40 V CA -0.624 61.666 62.300 -0.016 0.000 0.868 40 V CB 1.500 33.312 31.823 -0.019 0.000 0.982 40 V HN 0.680 nan 8.190 nan 0.000 0.443 41 K N 2.345 122.737 120.400 -0.013 0.000 2.352 41 K HA 0.249 4.569 4.320 0.000 0.000 0.194 41 K C 0.397 176.992 176.600 -0.009 0.000 1.038 41 K CA 0.258 56.539 56.287 -0.010 0.000 1.023 41 K CB 0.299 32.793 32.500 -0.010 0.000 0.840 41 K HN 0.611 nan 8.250 nan 0.000 0.519 42 N N 0.424 119.117 118.700 -0.012 0.000 2.406 42 N HA 0.098 4.838 4.740 0.000 0.000 0.283 42 N C 0.564 176.064 175.510 -0.015 0.000 1.074 42 N CA -0.108 52.935 53.050 -0.011 0.000 0.916 42 N CB 1.238 39.717 38.487 -0.014 0.000 1.639 42 N HN -0.325 nan 8.380 nan 0.000 0.485 43 M N 1.812 121.408 119.600 -0.007 0.000 2.195 43 M HA -0.096 4.384 4.480 0.000 0.000 0.260 43 M C 1.691 177.974 176.300 -0.028 0.000 1.066 43 M CA 1.311 56.607 55.300 -0.006 0.000 1.089 43 M CB -0.704 31.917 32.600 0.036 0.000 1.377 43 M HN 0.584 nan 8.290 nan 0.000 0.411 44 M N -0.044 119.532 119.600 -0.040 0.000 2.279 44 M HA -0.139 4.341 4.480 0.000 0.000 0.264 44 M C 1.835 178.098 176.300 -0.063 0.000 1.062 44 M CA 1.244 56.514 55.300 -0.050 0.000 1.099 44 M CB -1.257 31.329 32.600 -0.023 0.000 1.394 44 M HN 0.359 nan 8.290 nan 0.000 0.426 45 E N 0.141 120.312 120.200 -0.048 0.000 2.118 45 E HA -0.184 4.166 4.350 0.000 0.000 0.195 45 E C 2.053 178.615 176.600 -0.063 0.000 0.992 45 E CA 1.041 57.410 56.400 -0.051 0.000 0.804 45 E CB -0.207 29.471 29.700 -0.038 0.000 0.741 45 E HN 0.494 nan 8.360 nan 0.000 0.458 46 L N 0.087 121.275 121.223 -0.059 0.000 2.109 46 L HA -0.037 4.303 4.340 0.000 0.000 0.207 46 L C 2.544 179.359 176.870 -0.092 0.000 1.086 46 L CA 0.823 55.627 54.840 -0.061 0.000 0.760 46 L CB -0.536 41.499 42.059 -0.042 0.000 0.910 46 L HN 0.103 nan 8.230 nan 0.000 0.437 47 A N -0.004 122.743 122.820 -0.122 0.000 2.121 47 A HA -0.138 4.182 4.320 0.000 0.000 0.218 47 A C 2.014 179.451 177.584 -0.245 0.000 1.154 47 A CA 1.048 52.962 52.037 -0.205 0.000 0.679 47 A CB -0.346 18.491 19.000 -0.270 0.000 0.795 47 A HN 0.464 nan 8.150 nan 0.000 0.458 48 E N -0.599 119.493 120.200 -0.179 0.000 2.481 48 E HA 0.110 4.460 4.350 0.000 0.000 0.195 48 E C -0.368 176.151 176.600 -0.136 0.000 1.047 48 E CA -0.137 56.166 56.400 -0.161 0.000 0.867 48 E CB 0.045 29.678 29.700 -0.113 0.000 0.858 48 E HN 0.629 nan 8.360 nan 0.000 0.513 49 I N 2.384 122.882 120.570 -0.120 0.000 2.416 49 I HA 0.016 4.186 4.170 0.000 0.000 0.288 49 I C 0.131 176.188 176.117 -0.100 0.000 1.051 49 I CA -0.497 60.744 61.300 -0.098 0.000 1.375 49 I CB 0.646 38.602 38.000 -0.073 0.000 1.407 49 I HN -0.216 nan 8.210 nan 0.000 0.516 50 D N 5.489 125.832 120.400 -0.095 0.000 2.412 50 D HA 0.076 4.716 4.640 0.000 0.000 0.257 50 D C 0.156 176.500 176.300 0.074 0.000 1.217 50 D CA 0.434 54.407 54.000 -0.046 0.000 0.897 50 D CB 0.667 41.404 40.800 -0.105 0.000 1.132 50 D HN 0.555 nan 8.370 nan 0.000 0.493 51 T N -0.097 114.494 114.554 0.061 0.000 2.912 51 T HA 0.461 4.811 4.350 0.000 0.000 0.288 51 T C 0.458 175.148 174.700 -0.017 0.000 1.030 51 T CA -1.048 61.089 62.100 0.061 0.000 1.020 51 T CB 1.559 70.418 68.868 -0.014 0.000 1.056 51 T HN 0.214 nan 8.240 nan 0.000 0.480 52 M N 2.705 122.198 119.600 -0.178 0.000 2.184 52 M HA 0.318 4.798 4.480 0.000 0.000 0.351 52 M C -0.517 175.693 176.300 -0.149 0.000 1.395 52 M CA -0.489 54.514 55.300 -0.495 0.000 1.117 52 M CB -0.063 32.153 32.600 -0.640 0.000 1.708 52 M HN 0.589 nan 8.290 nan 0.000 0.468 53 I N 8.520 129.001 120.570 -0.150 0.000 2.587 53 I HA 0.095 4.265 4.170 0.000 0.000 0.284 53 I C -1.730 174.472 176.117 0.141 0.000 1.134 53 I CA -1.685 59.632 61.300 0.028 0.000 1.410 53 I CB 0.168 38.187 38.000 0.031 0.000 1.392 53 I HN 0.463 nan 8.210 nan 0.000 0.545 54 P HA 0.087 nan 4.420 nan 0.000 0.235 54 P C 0.830 178.064 177.300 -0.111 0.000 1.765 54 P CA 0.148 63.103 63.100 -0.242 0.000 1.034 54 P CB -0.016 31.475 31.700 -0.348 0.000 1.984 55 L N -0.414 120.797 121.223 -0.020 0.000 2.191 55 L HA -0.099 4.241 4.340 0.000 0.000 0.212 55 L C 1.249 178.112 176.870 -0.011 0.000 1.103 55 L CA 1.058 55.914 54.840 0.026 0.000 0.769 55 L CB -0.351 41.764 42.059 0.093 0.000 0.908 55 L HN 0.182 nan 8.230 nan 0.000 0.438 56 N N 0.377 119.045 118.700 -0.054 0.000 2.955 56 N HA 0.191 4.931 4.740 0.000 0.000 0.242 56 N C -0.182 175.277 175.510 -0.085 0.000 1.123 56 N CA -0.033 52.986 53.050 -0.053 0.000 0.949 56 N CB 0.476 38.940 38.487 -0.039 0.000 1.214 56 N HN 0.110 nan 8.380 nan 0.000 0.504 57 L N 1.341 122.521 121.223 -0.071 0.000 2.928 57 L HA 0.257 4.597 4.340 0.000 0.000 0.236 57 L C 0.536 177.372 176.870 -0.056 0.000 1.290 57 L CA -0.162 54.629 54.840 -0.080 0.000 1.099 57 L CB -0.145 41.868 42.059 -0.077 0.000 1.437 57 L HN 0.202 nan 8.230 nan 0.000 0.493 58 E N 0.082 120.255 120.200 -0.046 0.000 2.404 58 E HA -0.032 4.318 4.350 0.000 0.000 0.261 58 E C 1.077 177.656 176.600 -0.036 0.000 1.074 58 E CA 0.010 56.390 56.400 -0.033 0.000 0.917 58 E CB 1.423 31.109 29.700 -0.024 0.000 0.965 58 E HN 0.069 nan 8.360 nan 0.000 0.433 59 S N 1.886 117.569 115.700 -0.028 0.000 2.406 59 S HA -0.266 4.204 4.470 0.000 0.000 0.242 59 S C 1.769 176.351 174.600 -0.031 0.000 1.079 59 S CA 2.686 60.870 58.200 -0.028 0.000 1.133 59 S CB -0.266 62.923 63.200 -0.019 0.000 1.005 59 S HN 0.713 nan 8.310 nan 0.000 0.443 60 T N -2.178 112.360 114.554 -0.027 0.000 3.081 60 T HA 0.261 4.611 4.350 0.000 0.000 0.250 60 T C 1.390 176.070 174.700 -0.033 0.000 1.100 60 T CA 0.090 62.174 62.100 -0.027 0.000 1.038 60 T CB 0.057 68.914 68.868 -0.018 0.000 0.962 60 T HN 0.214 nan 8.240 nan 0.000 0.516 61 K N 1.692 122.067 120.400 -0.042 0.000 2.308 61 K HA 0.198 4.518 4.320 0.000 0.000 0.197 61 K C 1.197 177.745 176.600 -0.085 0.000 1.049 61 K CA 0.183 56.437 56.287 -0.054 0.000 0.991 61 K CB -0.117 32.351 32.500 -0.053 0.000 0.836 61 K HN 0.667 nan 8.250 nan 0.000 0.500 62 R N 2.307 122.753 120.500 -0.090 0.000 2.643 62 R HA 0.104 4.444 4.340 0.000 0.000 0.270 62 R C -0.257 175.975 176.300 -0.113 0.000 1.061 62 R CA -0.040 55.988 56.100 -0.119 0.000 1.107 62 R CB -0.182 30.055 30.300 -0.105 0.000 0.999 62 R HN 0.031 nan 8.270 nan 0.000 0.460 63 N N 0.020 118.633 118.700 -0.144 0.000 2.740 63 N HA -0.166 4.574 4.740 0.000 0.000 0.248 63 N C -1.169 174.295 175.510 -0.077 0.000 1.062 63 N CA 1.700 54.681 53.050 -0.115 0.000 0.704 63 N CB -0.886 37.544 38.487 -0.095 0.000 0.968 63 N HN 0.812 nan 8.380 nan 0.000 0.547 64 T N -0.437 114.064 114.554 -0.088 0.000 2.868 64 T HA 0.317 4.667 4.350 0.000 0.000 0.306 64 T C 1.443 176.130 174.700 -0.021 0.000 1.224 64 T CA -0.661 61.413 62.100 -0.043 0.000 1.012 64 T CB 1.524 70.366 68.868 -0.043 0.000 1.221 64 T HN -0.138 nan 8.240 nan 0.000 0.499 65 M N 1.110 120.737 119.600 0.046 0.000 2.144 65 M HA -0.114 4.366 4.480 0.000 0.000 0.260 65 M C 1.358 177.727 176.300 0.114 0.000 1.067 65 M CA 1.755 57.134 55.300 0.132 0.000 1.095 65 M CB -0.654 32.001 32.600 0.092 0.000 1.365 65 M HN 0.621 nan 8.290 nan 0.000 0.406 66 D N 0.455 120.873 120.400 0.030 0.000 2.265 66 D HA -0.166 4.474 4.640 0.000 0.000 0.208 66 D C 1.884 178.159 176.300 -0.043 0.000 0.977 66 D CA 1.257 55.262 54.000 0.009 0.000 0.871 66 D CB -0.296 40.500 40.800 -0.006 0.000 0.925 66 D HN 0.566 nan 8.370 nan 0.000 0.485 67 M N -1.122 118.388 119.600 -0.150 0.000 2.346 67 M HA -0.189 4.291 4.480 0.000 0.000 0.263 67 M C 1.172 177.273 176.300 -0.333 0.000 1.064 67 M CA 1.442 56.573 55.300 -0.281 0.000 1.083 67 M CB -0.477 31.864 32.600 -0.431 0.000 1.399 67 M HN -0.102 nan 8.290 nan 0.000 0.435 68 Y N 1.089 121.366 120.300 -0.038 0.000 2.523 68 Y HA 0.297 4.847 4.550 0.000 0.000 0.279 68 Y C 0.393 176.273 175.900 -0.034 0.000 1.139 68 Y CA 0.066 58.132 58.100 -0.056 0.000 1.296 68 Y CB 0.167 38.579 38.460 -0.079 0.000 1.045 68 Y HN 0.230 nan 8.280 nan 0.000 0.538 69 R N 0.522 121.085 120.500 0.105 0.000 2.246 69 R HA 0.480 4.821 4.340 0.000 0.000 0.332 69 R C -1.155 175.182 176.300 0.062 0.000 0.974 69 R CA -0.504 55.645 56.100 0.081 0.000 0.837 69 R CB 1.577 31.915 30.300 0.065 0.000 1.145 69 R HN -0.168 nan 8.270 nan 0.000 0.467 70 V N 3.083 123.047 119.914 0.083 0.000 2.407 70 V HA 0.177 4.297 4.120 0.000 0.000 0.278 70 V C 0.369 176.508 176.094 0.075 0.000 1.037 70 V CA -0.429 61.914 62.300 0.071 0.000 0.900 70 V CB 1.699 33.572 31.823 0.084 0.000 0.983 70 V HN 0.725 nan 8.190 nan 0.000 0.459 71 T N 7.330 121.920 114.554 0.061 0.000 2.749 71 T HA 0.528 4.878 4.350 0.000 0.000 0.295 71 T C -0.120 174.645 174.700 0.108 0.000 0.936 71 T CA -0.082 62.061 62.100 0.071 0.000 1.060 71 T CB 0.185 69.085 68.868 0.053 0.000 0.904 71 T HN 0.338 nan 8.240 nan 0.000 0.500 72 L N 3.069 124.380 121.223 0.146 0.000 2.344 72 L HA 0.783 5.123 4.340 0.000 0.000 0.272 72 L C 0.446 177.427 176.870 0.185 0.000 1.035 72 L CA -0.752 54.231 54.840 0.238 0.000 0.807 72 L CB 1.661 43.909 42.059 0.314 0.000 1.237 72 L HN 0.738 nan 8.230 nan 0.000 0.442 73 S N -1.450 114.350 115.700 0.165 0.000 2.550 73 S HA 0.220 4.690 4.470 0.000 0.000 0.270 73 S C -0.197 174.375 174.600 -0.047 0.000 1.145 73 S CA -0.724 57.510 58.200 0.057 0.000 0.852 73 S CB 1.697 64.915 63.200 0.030 0.000 1.119 73 S HN 0.726 nan 8.310 nan 0.000 0.465 74 D N 0.995 121.369 120.400 -0.044 0.000 2.378 74 D HA -0.013 4.627 4.640 0.000 0.000 0.227 74 D C 1.170 177.399 176.300 -0.119 0.000 1.012 74 D CA 0.942 54.885 54.000 -0.095 0.000 0.905 74 D CB -0.317 40.454 40.800 -0.048 0.000 0.895 74 D HN 0.585 nan 8.370 nan 0.000 0.532 75 S N -1.714 113.927 115.700 -0.099 0.000 2.730 75 S HA 0.569 5.039 4.470 0.000 0.000 0.244 75 S C 0.724 175.274 174.600 -0.083 0.000 1.022 75 S CA -0.368 57.782 58.200 -0.082 0.000 1.014 75 S CB 0.066 63.240 63.200 -0.043 0.000 0.963 75 S HN 0.384 nan 8.310 nan 0.000 0.540 76 A N 1.708 124.452 122.820 -0.127 0.000 2.445 76 A HA 0.373 4.693 4.320 0.000 0.000 0.242 76 A C 0.233 177.779 177.584 -0.065 0.000 1.075 76 A CA -0.170 51.824 52.037 -0.072 0.000 0.777 76 A CB -0.104 18.873 19.000 -0.037 0.000 1.013 76 A HN 0.370 nan 8.150 nan 0.000 0.493 77 D N 1.978 122.386 120.400 0.013 0.000 2.346 77 D HA 0.109 4.749 4.640 0.000 0.000 0.267 77 D C 1.072 177.420 176.300 0.081 0.000 1.320 77 D CA 0.139 54.157 54.000 0.030 0.000 0.951 77 D CB -0.086 40.740 40.800 0.045 0.000 1.079 77 D HN 0.432 nan 8.370 nan 0.000 0.509 78 L N 2.667 123.916 121.223 0.044 0.000 2.349 78 L HA -0.181 4.160 4.340 0.000 0.000 0.220 78 L C 2.301 179.279 176.870 0.180 0.000 1.130 78 L CA 0.973 55.887 54.840 0.122 0.000 0.791 78 L CB -0.598 41.479 42.059 0.029 0.000 0.918 78 L HN 0.371 nan 8.230 nan 0.000 0.444 79 S N -2.037 113.739 115.700 0.126 0.000 2.461 79 S HA -0.032 4.438 4.470 0.000 0.000 0.228 79 S C 1.079 175.806 174.600 0.211 0.000 1.005 79 S CA 0.090 58.364 58.200 0.125 0.000 0.942 79 S CB -0.065 63.176 63.200 0.069 0.000 0.776 79 S HN 0.301 nan 8.310 nan 0.000 0.514 80 Q N 2.470 122.394 119.800 0.207 0.000 2.260 80 Q HA 0.472 4.812 4.340 0.000 0.000 0.242 80 Q C -2.731 173.356 176.000 0.145 0.000 0.932 80 Q CA -2.599 53.317 55.803 0.188 0.000 0.891 80 Q CB 0.081 28.881 28.738 0.102 0.000 1.222 80 Q HN 0.219 nan 8.270 nan 0.000 0.453 81 P HA 0.115 nan 4.420 nan 0.000 0.271 81 P C 0.510 177.586 177.300 -0.373 0.000 1.220 81 P CA 0.185 62.925 63.100 -0.602 0.000 0.768 81 P CB 0.535 31.914 31.700 -0.535 0.000 0.848 82 I N 2.426 122.719 120.570 -0.462 0.000 2.252 82 I HA -0.158 4.012 4.170 0.000 0.000 0.245 82 I C 0.897 176.877 176.117 -0.227 0.000 1.102 82 I CA 1.595 62.714 61.300 -0.302 0.000 1.385 82 I CB -0.310 37.440 38.000 -0.418 0.000 1.064 82 I HN 0.334 nan 8.210 nan 0.000 0.414 83 L N -2.957 118.092 121.223 -0.290 0.000 2.653 83 L HA 0.581 4.921 4.340 0.000 0.000 0.257 83 L C -1.385 175.369 176.870 -0.192 0.000 0.969 83 L CA -0.963 53.769 54.840 -0.181 0.000 0.869 83 L CB 1.501 43.495 42.059 -0.107 0.000 1.439 83 L HN -0.287 nan 8.230 nan 0.000 0.414 84 C N 2.243 121.484 119.300 -0.098 0.000 2.547 84 C HA 0.921 5.381 4.460 0.000 0.000 0.313 84 C C -0.530 174.473 174.990 0.022 0.000 1.191 84 C CA -0.627 58.365 59.018 -0.043 0.000 1.474 84 C CB 1.316 29.043 27.740 -0.022 0.000 2.081 84 C HN 1.018 nan 8.230 nan 0.000 0.476 85 L N 1.766 123.029 121.223 0.067 0.000 2.545 85 L HA 0.520 4.860 4.340 0.000 0.000 0.258 85 L C -0.557 176.400 176.870 0.144 0.000 0.942 85 L CA 0.203 55.099 54.840 0.093 0.000 0.855 85 L CB 2.107 44.202 42.059 0.060 0.000 1.374 85 L HN 0.706 nan 8.230 nan 0.000 0.411 86 S N 3.176 118.972 115.700 0.159 0.000 2.548 86 S HA 0.328 4.798 4.470 0.000 0.000 0.277 86 S C -0.133 174.540 174.600 0.122 0.000 1.315 86 S CA -0.381 57.905 58.200 0.144 0.000 1.050 86 S CB 1.126 64.421 63.200 0.159 0.000 0.918 86 S HN 0.482 nan 8.310 nan 0.000 0.497 87 L N 4.491 125.770 121.223 0.094 0.000 2.382 87 L HA 0.230 4.570 4.340 0.000 0.000 0.259 87 L C -0.271 176.714 176.870 0.191 0.000 1.291 87 L CA 0.576 55.510 54.840 0.156 0.000 1.176 87 L CB -0.719 41.461 42.059 0.201 0.000 1.373 87 L HN 0.492 nan 8.230 nan 0.000 0.426 88 S N 4.649 120.453 115.700 0.174 0.000 2.158 88 S HA 0.317 4.787 4.470 0.000 0.000 0.160 88 S C -1.776 172.884 174.600 0.100 0.000 1.693 88 S CA -0.684 57.636 58.200 0.200 0.000 1.251 88 S CB 0.799 64.169 63.200 0.283 0.000 1.153 88 S HN 0.364 nan 8.310 nan 0.000 0.439 89 P HA -0.113 nan 4.420 nan 0.000 0.216 89 P C 1.168 178.406 177.300 -0.103 0.000 1.150 89 P CA 1.080 64.068 63.100 -0.186 0.000 0.843 89 P CB 0.184 31.591 31.700 -0.488 0.000 0.787 90 A N -3.150 119.636 122.820 -0.057 0.000 2.178 90 A HA 0.091 4.411 4.320 0.000 0.000 0.211 90 A C 1.785 179.450 177.584 0.135 0.000 1.157 90 A CA 0.441 52.497 52.037 0.032 0.000 0.780 90 A CB -1.043 18.001 19.000 0.073 0.000 0.828 90 A HN 0.156 nan 8.150 nan 0.000 0.476 91 F N -0.025 119.945 119.950 0.034 0.000 2.557 91 F HA 0.221 4.748 4.527 0.000 0.000 0.278 91 F C 0.547 176.385 175.800 0.063 0.000 1.051 91 F CA -0.199 57.838 58.000 0.063 0.000 1.357 91 F CB 0.304 39.356 39.000 0.087 0.000 1.104 91 F HN 0.122 nan 8.300 nan 0.000 0.654 92 D N 2.765 123.248 120.400 0.137 0.000 2.487 92 D HA -0.032 4.608 4.640 0.000 0.000 0.243 92 D C -1.725 174.550 176.300 -0.042 0.000 1.154 92 D CA -1.064 52.974 54.000 0.062 0.000 0.876 92 D CB 1.430 42.310 40.800 0.134 0.000 1.161 92 D HN 0.064 nan 8.370 nan 0.000 0.478 93 P HA -0.156 nan 4.420 nan 0.000 0.217 93 P C 1.075 178.377 177.300 0.003 0.000 1.148 93 P CA 1.272 64.333 63.100 -0.065 0.000 0.828 93 P CB 0.173 31.829 31.700 -0.072 0.000 0.783 94 R N -0.988 119.521 120.500 0.017 0.000 2.115 94 R HA 0.068 4.408 4.340 0.000 0.000 0.226 94 R C 2.404 178.741 176.300 0.061 0.000 1.100 94 R CA 0.891 57.011 56.100 0.034 0.000 0.980 94 R CB -0.589 29.743 30.300 0.053 0.000 0.875 94 R HN 0.252 nan 8.270 nan 0.000 0.445 95 L N -0.105 121.157 121.223 0.064 0.000 2.253 95 L HA 0.016 4.356 4.340 0.000 0.000 0.205 95 L C 2.381 179.263 176.870 0.020 0.000 1.078 95 L CA 0.678 55.548 54.840 0.049 0.000 0.805 95 L CB -0.410 41.687 42.059 0.062 0.000 0.963 95 L HN 0.229 nan 8.230 nan 0.000 0.459 96 S N -1.032 114.671 115.700 0.005 0.000 2.441 96 S HA -0.246 4.224 4.470 0.000 0.000 0.242 96 S C 1.585 176.132 174.600 -0.088 0.000 1.018 96 S CA 1.240 59.415 58.200 -0.042 0.000 0.988 96 S CB -0.549 62.586 63.200 -0.108 0.000 0.778 96 S HN 0.490 nan 8.310 nan 0.000 0.498 97 H N 1.436 120.550 119.070 0.073 0.000 2.652 97 H HA 0.232 4.788 4.556 0.000 0.000 0.274 97 H C 0.839 176.204 175.328 0.061 0.000 1.021 97 H CA 0.710 56.808 56.048 0.083 0.000 1.187 97 H CB 0.169 29.937 29.762 0.009 0.000 1.505 97 H HN 0.660 nan 8.280 nan 0.000 0.530 98 T N -1.746 112.874 114.554 0.110 0.000 2.802 98 T HA -0.020 4.330 4.350 0.000 0.000 0.305 98 T C 1.643 176.356 174.700 0.022 0.000 1.053 98 T CA -0.438 61.692 62.100 0.049 0.000 1.058 98 T CB 1.280 70.137 68.868 -0.019 0.000 0.988 98 T HN -0.039 nan 8.240 nan 0.000 0.539 99 M N 1.001 120.599 119.600 -0.002 0.000 2.149 99 M HA -0.000 4.480 4.480 0.000 0.000 0.261 99 M C 1.770 178.041 176.300 -0.048 0.000 1.064 99 M CA 1.326 56.619 55.300 -0.012 0.000 1.102 99 M CB -1.437 31.146 32.600 -0.027 0.000 1.369 99 M HN 0.768 nan 8.290 nan 0.000 0.408 100 L N -0.220 120.937 121.223 -0.109 0.000 1.989 100 L HA 0.007 4.347 4.340 0.000 0.000 0.211 100 L C 2.230 179.030 176.870 -0.116 0.000 1.071 100 L CA 2.396 57.132 54.840 -0.175 0.000 0.749 100 L CB -1.512 40.377 42.059 -0.284 0.000 0.890 100 L HN 0.378 nan 8.230 nan 0.000 0.431 101 G N -1.110 107.635 108.800 -0.092 0.000 2.476 101 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 101 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 101 G C 1.450 176.315 174.900 -0.059 0.000 1.164 101 G CA 0.811 45.871 45.100 -0.067 0.000 0.768 101 G HN 0.451 nan 8.290 nan 0.000 0.560 102 E N 0.267 120.456 120.200 -0.018 0.000 2.051 102 E HA -0.088 4.262 4.350 0.000 0.000 0.192 102 E C 2.914 179.579 176.600 0.108 0.000 0.991 102 E CA 0.875 57.279 56.400 0.008 0.000 0.799 102 E CB -0.637 29.120 29.700 0.094 0.000 0.748 102 E HN 0.316 nan 8.360 nan 0.000 0.449 103 V N 1.274 121.263 119.914 0.125 0.000 2.295 103 V HA -0.242 3.878 4.120 0.000 0.000 0.246 103 V C 2.479 178.752 176.094 0.297 0.000 1.049 103 V CA 1.275 63.706 62.300 0.218 0.000 1.024 103 V CB -0.464 31.420 31.823 0.101 0.000 0.648 103 V HN 0.146 nan 8.190 nan 0.000 0.447 104 L N 0.408 121.732 121.223 0.168 0.000 2.187 104 L HA -0.134 4.206 4.340 0.000 0.000 0.213 104 L C 2.082 179.048 176.870 0.160 0.000 1.100 104 L CA 1.660 56.624 54.840 0.207 0.000 0.765 104 L CB -1.004 41.115 42.059 0.101 0.000 0.904 104 L HN 0.379 nan 8.230 nan 0.000 0.437 105 N N -1.604 117.087 118.700 -0.014 0.000 2.571 105 N HA -0.135 4.605 4.740 0.000 0.000 0.189 105 N C 0.745 176.063 175.510 -0.321 0.000 1.154 105 N CA 0.628 53.543 53.050 -0.226 0.000 0.907 105 N CB 0.111 38.230 38.487 -0.613 0.000 0.977 105 N HN 0.413 nan 8.380 nan 0.000 0.449 106 Y N -1.036 119.236 120.300 -0.047 0.000 2.458 106 Y HA 0.190 4.740 4.550 0.000 0.000 0.256 106 Y C -0.254 175.389 175.900 -0.429 0.000 1.159 106 Y CA -0.051 57.937 58.100 -0.187 0.000 1.261 106 Y CB 0.268 38.617 38.460 -0.185 0.000 1.119 106 Y HN -0.069 nan 8.280 nan 0.000 0.524 107 Y N -1.658 118.703 120.300 0.102 0.000 2.536 107 Y HA 0.267 4.817 4.550 0.000 0.000 0.347 107 Y C 1.280 177.207 175.900 0.045 0.000 1.000 107 Y CA -0.922 57.219 58.100 0.068 0.000 1.051 107 Y CB 1.747 40.275 38.460 0.113 0.000 1.259 107 Y HN -0.228 nan 8.280 nan 0.000 0.468 108 T N -1.201 113.409 114.554 0.093 0.000 3.044 108 T HA 0.076 4.426 4.350 0.000 0.000 0.255 108 T C -0.202 174.635 174.700 0.228 0.000 1.073 108 T CA 0.708 62.832 62.100 0.040 0.000 1.125 108 T CB -0.194 68.553 68.868 -0.201 0.000 0.908 108 T HN 0.521 nan 8.240 nan 0.000 0.480 109 H N 0.275 119.467 119.070 0.205 0.000 2.589 109 H HA 0.457 5.013 4.556 0.000 0.000 0.351 109 H C -0.911 174.650 175.328 0.389 0.000 1.074 109 H CA -1.463 54.709 56.048 0.206 0.000 1.203 109 H CB 1.628 31.350 29.762 -0.066 0.000 1.558 109 H HN 0.337 nan 8.280 nan 0.000 0.522 110 W N 1.944 123.475 121.300 0.384 0.000 2.799 110 W HA 0.846 5.506 4.660 0.000 0.000 0.349 110 W C -1.777 174.634 176.519 -0.180 0.000 1.100 110 W CA -1.274 56.165 57.345 0.157 0.000 1.174 110 W CB 1.330 30.867 29.460 0.128 0.000 1.427 110 W HN 0.687 nan 8.180 nan 0.000 0.547 111 A N 1.508 123.866 122.820 -0.769 0.000 2.604 111 A HA 0.871 5.191 4.320 0.000 0.000 0.295 111 A C -0.280 176.335 177.584 -1.614 0.000 1.067 111 A CA -0.057 50.956 52.037 -1.706 0.000 0.683 111 A CB 0.963 18.726 19.000 -2.062 0.000 1.281 111 A HN 2.264 nan 8.150 nan 0.000 0.407 112 G N -0.337 107.477 108.800 -1.643 0.000 2.381 112 G HA2 0.467 4.427 3.960 0.000 0.000 0.672 112 G HA3 0.467 4.427 3.960 0.000 0.000 0.672 112 G C -0.438 174.534 174.900 0.120 0.000 1.324 112 G CA -0.271 44.408 45.100 -0.700 0.000 0.975 112 G HN 1.524 nan 8.290 nan 0.000 0.593 113 S N -0.372 115.479 115.700 0.253 0.000 2.565 113 S HA 0.698 5.168 4.470 0.000 0.000 0.274 113 S C 0.471 175.294 174.600 0.372 0.000 1.309 113 S CA -0.345 58.057 58.200 0.337 0.000 1.043 113 S CB 1.005 64.333 63.200 0.214 0.000 0.939 113 S HN 0.611 nan 8.310 nan 0.000 0.504 114 L N 2.749 124.141 121.223 0.282 0.000 2.322 114 L HA 0.635 4.975 4.340 0.000 0.000 0.269 114 L C -0.177 176.725 176.870 0.054 0.000 1.012 114 L CA -0.820 54.093 54.840 0.122 0.000 0.815 114 L CB 1.471 43.593 42.059 0.106 0.000 1.295 114 L HN 0.599 nan 8.230 nan 0.000 0.438 115 K N 0.979 121.319 120.400 -0.100 0.000 2.507 115 K HA 0.555 4.875 4.320 0.000 0.000 0.251 115 K C -1.677 174.774 176.600 -0.247 0.000 0.943 115 K CA -0.582 55.675 56.287 -0.050 0.000 0.794 115 K CB 1.815 34.288 32.500 -0.046 0.000 1.188 115 K HN 0.123 nan 8.250 nan 0.000 0.428 116 F N 1.395 121.291 119.950 -0.089 0.000 2.404 116 F HA 0.304 4.831 4.527 0.000 0.000 0.354 116 F C 0.019 175.621 175.800 -0.330 0.000 1.122 116 F CA -0.299 57.574 58.000 -0.212 0.000 1.080 116 F CB 2.213 41.154 39.000 -0.099 0.000 1.131 116 F HN 0.441 nan 8.300 nan 0.000 0.471 117 T N 4.817 119.167 114.554 -0.340 0.000 2.786 117 T HA 0.503 4.853 4.350 0.000 0.000 0.283 117 T C -0.797 173.641 174.700 -0.436 0.000 0.992 117 T CA -0.447 61.469 62.100 -0.307 0.000 0.954 117 T CB 0.265 69.008 68.868 -0.208 0.000 0.934 117 T HN 0.109 nan 8.240 nan 0.000 0.440 118 F N 2.633 122.552 119.950 -0.052 0.000 2.421 118 F HA 0.609 5.136 4.527 0.000 0.000 0.337 118 F C -0.035 175.795 175.800 0.049 0.000 1.105 118 F CA -1.289 56.724 58.000 0.021 0.000 1.049 118 F CB 1.200 40.154 39.000 -0.077 0.000 1.139 118 F HN 0.295 nan 8.300 nan 0.000 0.479 119 L N 4.721 126.233 121.223 0.482 0.000 2.298 119 L HA 0.481 4.821 4.340 0.000 0.000 0.284 119 L C -1.202 176.029 176.870 0.603 0.000 1.013 119 L CA -0.512 54.618 54.840 0.483 0.000 0.824 119 L CB 0.528 42.833 42.059 0.409 0.000 1.221 119 L HN 0.475 nan 8.230 nan 0.000 0.418 120 F N 5.684 125.940 119.950 0.511 0.000 2.434 120 F HA 0.251 4.778 4.527 0.000 0.000 0.358 120 F C 0.490 176.415 175.800 0.208 0.000 1.136 120 F CA -0.375 57.825 58.000 0.334 0.000 1.157 120 F CB 0.325 39.465 39.000 0.233 0.000 1.167 120 F HN 0.545 nan 8.300 nan 0.000 0.539 121 C N 5.732 124.853 119.300 -0.299 0.000 2.294 121 C HA 0.424 4.884 4.460 0.000 0.000 0.348 121 C C 1.371 176.075 174.990 -0.477 0.000 1.355 121 C CA -0.395 58.462 59.018 -0.268 0.000 1.774 121 C CB -1.894 25.794 27.740 -0.088 0.000 2.259 121 C HN 0.978 nan 8.230 nan 0.000 0.570 122 G N 0.947 109.127 108.800 -1.032 0.000 2.543 122 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 122 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 122 G C 0.135 174.910 174.900 -0.209 0.000 1.310 122 G CA -0.039 44.633 45.100 -0.713 0.000 1.025 122 G HN 0.539 nan 8.290 nan 0.000 0.502 123 S N -0.485 115.192 115.700 -0.038 0.000 2.593 123 S HA 0.116 4.586 4.470 0.000 0.000 0.269 123 S C 1.510 176.174 174.600 0.108 0.000 1.334 123 S CA -0.383 57.837 58.200 0.033 0.000 1.015 123 S CB 1.187 64.409 63.200 0.036 0.000 0.912 123 S HN 0.543 nan 8.310 nan 0.000 0.541 124 M N 0.987 120.640 119.600 0.088 0.000 2.279 124 M HA -0.019 4.461 4.480 0.000 0.000 0.264 124 M C 1.120 177.474 176.300 0.091 0.000 1.062 124 M CA 1.577 56.938 55.300 0.102 0.000 1.099 124 M CB -0.893 31.750 32.600 0.071 0.000 1.394 124 M HN 0.716 nan 8.290 nan 0.000 0.426 125 M N 0.389 120.033 119.600 0.073 0.000 2.630 125 M HA 0.083 4.563 4.480 0.000 0.000 0.254 125 M C 0.635 176.974 176.300 0.065 0.000 1.092 125 M CA 0.305 55.639 55.300 0.057 0.000 1.087 125 M CB -1.348 31.277 32.600 0.042 0.000 1.453 125 M HN 0.202 nan 8.290 nan 0.000 0.509 126 A N 1.166 124.054 122.820 0.113 0.000 2.328 126 A HA 0.467 4.788 4.320 0.000 0.000 0.284 126 A C 0.620 178.231 177.584 0.045 0.000 1.160 126 A CA -0.339 51.775 52.037 0.129 0.000 0.818 126 A CB 0.150 19.323 19.000 0.289 0.000 1.087 126 A HN 0.434 nan 8.150 nan 0.000 0.504 127 T N -0.435 114.096 114.554 -0.038 0.000 2.940 127 T HA 0.904 5.254 4.350 0.000 0.000 0.288 127 T C -0.052 174.523 174.700 -0.208 0.000 1.045 127 T CA -0.250 61.769 62.100 -0.134 0.000 1.018 127 T CB 1.931 70.750 68.868 -0.083 0.000 1.151 127 T HN 2.176 nan 8.240 nan 0.000 0.529 128 G N 0.506 109.146 108.800 -0.265 0.000 2.384 128 G HA2 0.459 4.419 3.960 0.000 0.000 0.300 128 G HA3 0.459 4.419 3.960 0.000 0.000 0.300 128 G C -2.055 172.681 174.900 -0.273 0.000 1.582 128 G CA -1.077 43.878 45.100 -0.242 0.000 0.875 128 G HN 0.768 nan 8.290 nan 0.000 0.628 129 K N 0.670 120.983 120.400 -0.145 0.000 2.323 129 K HA 0.657 4.977 4.320 0.000 0.000 0.259 129 K C -0.633 175.935 176.600 -0.052 0.000 0.947 129 K CA -0.613 55.603 56.287 -0.118 0.000 0.819 129 K CB 2.404 34.884 32.500 -0.034 0.000 1.109 129 K HN 0.386 nan 8.250 nan 0.000 0.429 130 I N 3.507 124.028 120.570 -0.081 0.000 2.474 130 I HA 0.351 4.521 4.170 0.000 0.000 0.294 130 I C -0.770 175.422 176.117 0.125 0.000 1.005 130 I CA -1.057 60.237 61.300 -0.009 0.000 1.113 130 I CB 1.716 39.656 38.000 -0.100 0.000 1.289 130 I HN 0.399 nan 8.210 nan 0.000 0.436 131 L N 7.267 128.558 121.223 0.113 0.000 2.296 131 L HA 0.666 5.006 4.340 0.000 0.000 0.286 131 L C -0.987 175.965 176.870 0.137 0.000 1.023 131 L CA -0.479 54.458 54.840 0.161 0.000 0.812 131 L CB 1.543 43.686 42.059 0.141 0.000 1.223 131 L HN 0.441 nan 8.230 nan 0.000 0.421 132 V N 5.523 125.528 119.914 0.151 0.000 2.555 132 V HA 0.952 5.072 4.120 0.000 0.000 0.302 132 V C -0.487 175.707 176.094 0.167 0.000 1.038 132 V CA 0.125 62.475 62.300 0.083 0.000 0.887 132 V CB 1.639 33.463 31.823 0.001 0.000 0.991 132 V HN 0.960 nan 8.190 nan 0.000 0.434 133 A N 5.366 128.277 122.820 0.152 0.000 2.515 133 A HA 0.850 5.170 4.320 0.000 0.000 0.296 133 A C -2.037 175.685 177.584 0.230 0.000 1.094 133 A CA -0.575 51.587 52.037 0.209 0.000 0.718 133 A CB 1.881 20.993 19.000 0.186 0.000 1.307 133 A HN 1.384 nan 8.150 nan 0.000 0.408 134 Y N 0.988 121.353 120.300 0.109 0.000 2.329 134 Y HA 0.626 5.176 4.550 0.000 0.000 0.328 134 Y C -0.347 175.618 175.900 0.108 0.000 0.992 134 Y CA -0.980 57.175 58.100 0.092 0.000 1.151 134 Y CB 1.478 39.987 38.460 0.083 0.000 1.150 134 Y HN 1.000 nan 8.280 nan 0.000 0.450 135 A N 8.940 131.550 122.820 -0.349 0.000 2.256 135 A HA 0.669 4.989 4.320 0.000 0.000 0.317 135 A C -2.795 174.373 177.584 -0.694 0.000 1.318 135 A CA -1.917 49.894 52.037 -0.377 0.000 0.894 135 A CB -0.005 18.986 19.000 -0.014 0.000 1.165 135 A HN 0.546 nan 8.150 nan 0.000 0.525 136 P HA 0.171 nan 4.420 nan 0.000 0.266 136 P C -2.389 174.802 177.300 -0.182 0.000 1.193 136 P CA -0.623 62.206 63.100 -0.451 0.000 0.770 136 P CB -0.327 31.202 31.700 -0.285 0.000 0.836 137 P HA 0.127 nan 4.420 nan 0.000 0.271 137 P C 1.000 178.301 177.300 0.000 0.000 1.244 137 P CA 0.576 63.641 63.100 -0.058 0.000 0.793 137 P CB 0.082 31.714 31.700 -0.113 0.000 0.984 138 G N -1.664 107.175 108.800 0.066 0.000 2.278 138 G HA2 -0.003 3.957 3.960 0.000 0.000 0.210 138 G HA3 -0.003 3.957 3.960 0.000 0.000 0.210 138 G C 0.253 175.175 174.900 0.036 0.000 1.000 138 G CA 0.252 45.368 45.100 0.027 0.000 0.635 138 G HN 0.877 nan 8.290 nan 0.000 0.495 139 A N -0.190 122.662 122.820 0.053 0.000 2.468 139 A HA 0.828 5.148 4.320 0.000 0.000 0.277 139 A C 0.389 177.960 177.584 -0.022 0.000 1.203 139 A CA 0.489 52.532 52.037 0.010 0.000 0.932 139 A CB 0.532 19.524 19.000 -0.013 0.000 1.438 139 A HN 0.650 nan 8.150 nan 0.000 0.468 140 Q N 0.794 120.553 119.800 -0.068 0.000 2.271 140 Q HA 0.232 4.572 4.340 0.000 0.000 0.273 140 Q C -2.104 173.748 176.000 -0.247 0.000 1.051 140 Q CA -1.584 54.141 55.803 -0.129 0.000 0.901 140 Q CB 0.156 28.839 28.738 -0.092 0.000 1.174 140 Q HN 0.335 nan 8.270 nan 0.000 0.385 141 P HA 0.054 nan 4.420 nan 0.000 0.261 141 P C -2.514 174.612 177.300 -0.290 0.000 1.183 141 P CA -0.896 61.775 63.100 -0.714 0.000 0.761 141 P CB -0.216 30.898 31.700 -0.976 0.000 0.785 142 P HA -0.004 nan 4.420 nan 0.000 0.262 142 P C 0.853 178.198 177.300 0.075 0.000 1.199 142 P CA 0.351 63.439 63.100 -0.019 0.000 0.763 142 P CB 0.070 31.804 31.700 0.057 0.000 0.790 143 T N -1.401 113.184 114.554 0.051 0.000 3.022 143 T HA 0.145 4.495 4.350 0.000 0.000 0.250 143 T C 0.626 175.420 174.700 0.156 0.000 1.060 143 T CA 0.010 62.178 62.100 0.112 0.000 1.013 143 T CB -0.076 68.813 68.868 0.035 0.000 0.982 143 T HN 0.463 nan 8.240 nan 0.000 0.508 144 S N 0.057 115.736 115.700 -0.035 0.000 2.548 144 S HA 0.547 5.017 4.470 0.000 0.000 0.286 144 S C 0.651 174.741 174.600 -0.850 0.000 1.098 144 S CA -1.086 56.933 58.200 -0.302 0.000 0.930 144 S CB 2.702 65.787 63.200 -0.191 0.000 1.070 144 S HN 0.178 nan 8.310 nan 0.000 0.480 145 R N 1.224 120.894 120.500 -1.384 0.000 2.117 145 R HA -0.182 4.158 4.340 0.000 0.000 0.243 145 R C 1.990 177.959 176.300 -0.552 0.000 1.143 145 R CA 1.968 57.343 56.100 -1.209 0.000 0.968 145 R CB -0.415 29.451 30.300 -0.723 0.000 0.863 145 R HN 0.790 nan 8.270 nan 0.000 0.444 146 K N 0.721 120.895 120.400 -0.378 0.000 2.044 146 K HA -0.202 4.118 4.320 0.000 0.000 0.210 146 K C 1.720 178.195 176.600 -0.209 0.000 1.049 146 K CA 2.256 58.404 56.287 -0.233 0.000 0.927 146 K CB 0.006 32.405 32.500 -0.168 0.000 0.713 146 K HN 0.349 nan 8.250 nan 0.000 0.443 147 E N -0.626 119.444 120.200 -0.215 0.000 2.072 147 E HA -0.110 4.240 4.350 0.000 0.000 0.190 147 E C 2.022 178.532 176.600 -0.151 0.000 0.982 147 E CA 0.843 57.151 56.400 -0.154 0.000 0.803 147 E CB -0.138 29.489 29.700 -0.123 0.000 0.755 147 E HN 0.451 nan 8.360 nan 0.000 0.453 148 A N 2.039 124.739 122.820 -0.200 0.000 1.933 148 A HA -0.221 4.099 4.320 0.000 0.000 0.218 148 A C 2.261 179.732 177.584 -0.188 0.000 1.175 148 A CA 1.666 53.630 52.037 -0.120 0.000 0.628 148 A CB -0.738 18.234 19.000 -0.046 0.000 0.814 148 A HN 0.391 nan 8.150 nan 0.000 0.444 149 M N -0.343 119.070 119.600 -0.312 0.000 2.144 149 M HA -0.163 4.317 4.480 0.000 0.000 0.260 149 M C 1.558 177.679 176.300 -0.298 0.000 1.067 149 M CA 2.070 57.072 55.300 -0.497 0.000 1.095 149 M CB -0.571 31.834 32.600 -0.325 0.000 1.365 149 M HN 0.302 nan 8.290 nan 0.000 0.406 150 L N 0.650 121.796 121.223 -0.128 0.000 2.353 150 L HA 0.052 4.392 4.340 0.000 0.000 0.220 150 L C 1.694 178.577 176.870 0.021 0.000 1.133 150 L CA 0.372 55.192 54.840 -0.033 0.000 0.798 150 L CB -1.213 40.817 42.059 -0.048 0.000 0.922 150 L HN 0.526 nan 8.230 nan 0.000 0.445 151 G N -1.018 107.801 108.800 0.030 0.000 2.671 151 G HA2 0.270 4.230 3.960 0.000 0.000 0.275 151 G HA3 0.270 4.230 3.960 0.000 0.000 0.275 151 G C -0.496 174.520 174.900 0.193 0.000 1.368 151 G CA -0.367 44.766 45.100 0.055 0.000 1.044 151 G HN -0.092 nan 8.290 nan 0.000 0.543 152 T N 1.494 116.138 114.554 0.149 0.000 2.829 152 T HA 0.367 4.717 4.350 0.000 0.000 0.293 152 T C -0.155 174.721 174.700 0.292 0.000 0.970 152 T CA 0.545 62.771 62.100 0.210 0.000 1.168 152 T CB -0.367 68.669 68.868 0.281 0.000 0.911 152 T HN 0.688 nan 8.240 nan 0.000 0.535 153 H N -0.033 119.103 119.070 0.110 0.000 3.064 153 H HA 0.574 5.130 4.556 0.000 0.000 0.352 153 H C -1.935 173.454 175.328 0.102 0.000 1.260 153 H CA -1.042 55.073 56.048 0.110 0.000 1.160 153 H CB 0.615 30.432 29.762 0.091 0.000 1.879 153 H HN 0.296 nan 8.280 nan 0.000 0.544 154 V N 3.233 123.259 119.914 0.186 0.000 2.448 154 V HA 0.292 4.412 4.120 0.000 0.000 0.295 154 V C 0.411 176.634 176.094 0.215 0.000 1.025 154 V CA -0.669 61.710 62.300 0.132 0.000 0.859 154 V CB 1.515 33.407 31.823 0.116 0.000 0.988 154 V HN 0.608 nan 8.190 nan 0.000 0.431 155 I N 4.734 125.424 120.570 0.201 0.000 2.291 155 I HA 0.200 4.370 4.170 0.000 0.000 0.290 155 I C -0.549 175.718 176.117 0.250 0.000 1.050 155 I CA -0.138 61.293 61.300 0.219 0.000 1.245 155 I CB 0.533 38.641 38.000 0.180 0.000 1.405 155 I HN 0.674 nan 8.210 nan 0.000 0.478 156 W N 8.209 129.540 121.300 0.052 0.000 2.388 156 W HA 0.202 4.862 4.660 0.000 0.000 0.308 156 W C -0.205 176.319 176.519 0.009 0.000 1.263 156 W CA -0.868 56.499 57.345 0.037 0.000 1.286 156 W CB 0.381 29.865 29.460 0.039 0.000 1.294 156 W HN 0.390 nan 8.180 nan 0.000 0.493 157 D N 5.769 126.312 120.400 0.238 0.000 2.317 157 D HA 0.237 4.877 4.640 0.000 0.000 0.234 157 D C -0.149 176.069 176.300 -0.137 0.000 1.112 157 D CA -0.239 53.750 54.000 -0.018 0.000 0.840 157 D CB 0.725 41.551 40.800 0.044 0.000 1.078 157 D HN 0.342 nan 8.370 nan 0.000 0.486 158 L N 3.304 124.264 121.223 -0.439 0.000 2.456 158 L HA 0.569 4.909 4.340 0.000 0.000 0.272 158 L C 1.345 178.133 176.870 -0.136 0.000 1.189 158 L CA 0.092 54.678 54.840 -0.422 0.000 0.846 158 L CB 0.669 42.276 42.059 -0.753 0.000 1.111 158 L HN 0.617 nan 8.230 nan 0.000 0.475 159 G N 1.052 109.850 108.800 -0.003 0.000 2.364 159 G HA2 0.181 4.141 3.960 0.000 0.000 0.286 159 G HA3 0.181 4.141 3.960 0.000 0.000 0.286 159 G C 0.189 175.149 174.900 0.100 0.000 1.241 159 G CA -0.806 44.320 45.100 0.044 0.000 0.887 159 G HN 0.427 nan 8.290 nan 0.000 0.484 160 L N 0.308 121.582 121.223 0.085 0.000 2.042 160 L HA -0.014 4.326 4.340 0.000 0.000 0.210 160 L C 1.001 177.934 176.870 0.105 0.000 1.076 160 L CA 0.924 55.817 54.840 0.087 0.000 0.749 160 L CB -0.384 41.713 42.059 0.063 0.000 0.893 160 L HN 0.279 nan 8.230 nan 0.000 0.432 161 Q N 0.801 120.670 119.800 0.114 0.000 2.369 161 Q HA 0.046 4.386 4.340 0.000 0.000 0.247 161 Q C 1.409 177.533 176.000 0.206 0.000 1.083 161 Q CA 0.368 56.246 55.803 0.125 0.000 0.905 161 Q CB 1.012 29.814 28.738 0.107 0.000 1.305 161 Q HN 0.334 nan 8.270 nan 0.000 0.465 162 S N 0.956 116.780 115.700 0.207 0.000 2.419 162 S HA -0.086 4.384 4.470 0.000 0.000 0.235 162 S C 0.687 175.553 174.600 0.443 0.000 1.019 162 S CA 0.649 59.035 58.200 0.309 0.000 0.982 162 S CB 0.212 63.554 63.200 0.236 0.000 0.789 162 S HN 0.375 nan 8.310 nan 0.000 0.490 163 S N -0.309 115.545 115.700 0.255 0.000 2.536 163 S HA 0.678 5.148 4.470 0.000 0.000 0.298 163 S C -0.754 173.736 174.600 -0.183 0.000 1.083 163 S CA -0.838 57.411 58.200 0.082 0.000 0.995 163 S CB 1.661 64.850 63.200 -0.019 0.000 1.058 163 S HN 0.515 nan 8.310 nan 0.000 0.488 164 C N 2.025 120.944 119.300 -0.636 0.000 2.563 164 C HA 0.802 5.262 4.460 0.000 0.000 0.314 164 C C -0.351 174.436 174.990 -0.338 0.000 1.199 164 C CA -0.102 58.520 59.018 -0.660 0.000 1.564 164 C CB 0.942 27.886 27.740 -1.326 0.000 2.173 164 C HN 0.905 nan 8.230 nan 0.000 0.485 165 T N 5.947 120.400 114.554 -0.167 0.000 2.786 165 T HA 0.394 4.744 4.350 0.000 0.000 0.283 165 T C -0.493 174.221 174.700 0.022 0.000 0.992 165 T CA -0.108 61.954 62.100 -0.062 0.000 0.954 165 T CB 1.121 69.950 68.868 -0.064 0.000 0.934 165 T HN 0.776 nan 8.240 nan 0.000 0.440 166 M N 4.732 124.403 119.600 0.118 0.000 2.088 166 M HA 0.474 4.954 4.480 0.000 0.000 0.346 166 M C -1.112 175.290 176.300 0.170 0.000 1.111 166 M CA -0.660 54.736 55.300 0.159 0.000 1.017 166 M CB 0.523 33.261 32.600 0.229 0.000 1.568 166 M HN 0.287 nan 8.290 nan 0.000 0.445 167 V N 6.117 126.103 119.914 0.120 0.000 2.432 167 V HA 0.174 4.294 4.120 0.000 0.000 0.271 167 V C -0.065 176.100 176.094 0.119 0.000 1.046 167 V CA -0.639 61.729 62.300 0.114 0.000 0.945 167 V CB 1.120 32.991 31.823 0.080 0.000 0.992 167 V HN 0.628 nan 8.190 nan 0.000 0.471 168 V N 9.059 129.037 119.914 0.107 0.000 2.356 168 V HA 0.200 4.320 4.120 0.000 0.000 0.258 168 V C -1.934 174.168 176.094 0.013 0.000 1.065 168 V CA -1.487 60.773 62.300 -0.067 0.000 0.935 168 V CB 0.696 32.426 31.823 -0.155 0.000 1.061 168 V HN 0.763 nan 8.190 nan 0.000 0.484 169 P HA -0.046 nan 4.420 nan 0.000 0.271 169 P C 0.037 177.461 177.300 0.207 0.000 1.216 169 P CA -0.446 62.746 63.100 0.153 0.000 0.776 169 P CB 0.569 32.359 31.700 0.150 0.000 0.881 170 W N 5.959 127.284 121.300 0.043 0.000 2.774 170 W HA 0.147 4.807 4.660 0.000 0.000 0.353 170 W C -1.331 175.196 176.519 0.013 0.000 1.373 170 W CA 0.065 57.414 57.345 0.007 0.000 1.432 170 W CB -0.240 29.182 29.460 -0.063 0.000 1.545 170 W HN 0.264 nan 8.180 nan 0.000 0.531 171 I N 6.635 126.994 120.570 -0.352 0.000 2.437 171 I HA 0.143 4.313 4.170 0.000 0.000 0.279 171 I C 0.020 175.734 176.117 -0.672 0.000 1.028 171 I CA -0.145 60.920 61.300 -0.391 0.000 1.142 171 I CB 1.352 39.310 38.000 -0.070 0.000 1.266 171 I HN 0.178 nan 8.210 nan 0.000 0.461 172 S N 3.821 118.968 115.700 -0.920 0.000 2.607 172 S HA 0.372 4.842 4.470 0.000 0.000 0.273 172 S C 0.368 174.684 174.600 -0.474 0.000 1.148 172 S CA -0.706 57.009 58.200 -0.807 0.000 0.833 172 S CB 1.493 63.894 63.200 -1.331 0.000 1.130 172 S HN 0.643 nan 8.310 nan 0.000 0.470 173 N N 1.456 119.947 118.700 -0.349 0.000 2.220 173 N HA -0.021 4.719 4.740 0.000 0.000 0.182 173 N C 0.955 176.377 175.510 -0.146 0.000 1.023 173 N CA 1.689 54.604 53.050 -0.226 0.000 0.856 173 N CB -1.596 36.747 38.487 -0.240 0.000 0.997 173 N HN 0.643 nan 8.380 nan 0.000 0.429 174 V N -0.729 119.098 119.914 -0.145 0.000 2.881 174 V HA 0.300 4.420 4.120 0.000 0.000 0.303 174 V C 1.813 177.953 176.094 0.077 0.000 1.070 174 V CA 0.036 62.324 62.300 -0.020 0.000 1.074 174 V CB 0.642 32.469 31.823 0.007 0.000 1.012 174 V HN 0.450 nan 8.190 nan 0.000 0.482 175 T N -0.757 113.866 114.554 0.115 0.000 2.995 175 T HA 0.049 4.399 4.350 0.000 0.000 0.269 175 T C 0.227 174.951 174.700 0.038 0.000 1.091 175 T CA 1.075 63.258 62.100 0.140 0.000 1.128 175 T CB -0.470 68.465 68.868 0.111 0.000 0.891 175 T HN 0.701 nan 8.240 nan 0.000 0.492 176 Y N 0.590 120.875 120.300 -0.025 0.000 2.396 176 Y HA 0.551 5.102 4.550 0.000 0.000 0.332 176 Y C 0.216 175.999 175.900 -0.195 0.000 1.034 176 Y CA -1.388 56.610 58.100 -0.170 0.000 1.057 176 Y CB 1.727 40.069 38.460 -0.198 0.000 1.220 176 Y HN -0.094 nan 8.280 nan 0.000 0.440 177 R N 1.863 122.251 120.500 -0.186 0.000 2.528 177 R HA 0.351 4.691 4.340 0.000 0.000 0.271 177 R C -0.550 175.727 176.300 -0.039 0.000 1.056 177 R CA -0.816 55.145 56.100 -0.232 0.000 1.117 177 R CB 0.816 30.813 30.300 -0.505 0.000 1.085 177 R HN 0.644 nan 8.270 nan 0.000 0.530 178 Q N 0.145 120.027 119.800 0.137 0.000 2.340 178 Q HA 0.037 4.377 4.340 0.000 0.000 0.249 178 Q C 1.023 177.307 176.000 0.474 0.000 0.957 178 Q CA 0.037 56.017 55.803 0.296 0.000 0.882 178 Q CB 1.303 30.169 28.738 0.214 0.000 1.235 178 Q HN 0.741 nan 8.270 nan 0.000 0.439 179 T N -2.607 112.230 114.554 0.472 0.000 2.951 179 T HA -0.086 4.264 4.350 0.000 0.000 0.268 179 T C 1.104 175.981 174.700 0.295 0.000 1.073 179 T CA 0.899 63.255 62.100 0.426 0.000 1.134 179 T CB -0.321 68.738 68.868 0.318 0.000 0.884 179 T HN 0.718 nan 8.240 nan 0.000 0.479 180 T N 0.126 114.804 114.554 0.206 0.000 2.816 180 T HA 0.391 4.741 4.350 0.000 0.000 0.282 180 T C -0.076 174.548 174.700 -0.126 0.000 0.993 180 T CA -0.924 61.210 62.100 0.057 0.000 0.994 180 T CB 0.794 69.655 68.868 -0.013 0.000 1.025 180 T HN 0.131 nan 8.240 nan 0.000 0.529 181 Q N 0.879 120.290 119.800 -0.648 0.000 2.289 181 Q HA 0.341 4.681 4.340 0.000 0.000 0.273 181 Q C -1.144 174.704 176.000 -0.253 0.000 1.029 181 Q CA 0.504 55.943 55.803 -0.607 0.000 0.896 181 Q CB 0.163 28.181 28.738 -1.200 0.000 1.182 181 Q HN 0.884 nan 8.270 nan 0.000 0.385 182 D N 1.430 121.777 120.400 -0.088 0.000 2.548 182 D HA 0.207 4.847 4.640 0.000 0.000 0.214 182 D C -0.105 176.224 176.300 0.048 0.000 1.345 182 D CA -0.142 53.858 54.000 -0.000 0.000 0.945 182 D CB 0.870 41.698 40.800 0.046 0.000 1.499 182 D HN 0.436 nan 8.370 nan 0.000 0.579 183 S N 2.311 118.042 115.700 0.052 0.000 2.392 183 S HA -0.200 4.270 4.470 0.000 0.000 0.232 183 S C 1.607 176.241 174.600 0.055 0.000 1.041 183 S CA 0.812 59.045 58.200 0.055 0.000 1.026 183 S CB -0.316 62.923 63.200 0.065 0.000 0.845 183 S HN 0.636 nan 8.310 nan 0.000 0.465 184 F N 2.813 122.755 119.950 -0.013 0.000 2.216 184 F HA -0.101 4.426 4.527 0.000 0.000 0.300 184 F C 2.029 177.811 175.800 -0.030 0.000 1.085 184 F CA 1.518 59.506 58.000 -0.021 0.000 1.326 184 F CB -0.228 38.760 39.000 -0.020 0.000 1.027 184 F HN 0.254 nan 8.300 nan 0.000 0.497 185 T N -1.325 113.252 114.554 0.039 0.000 3.308 185 T HA 0.175 4.525 4.350 0.000 0.000 0.270 185 T C 0.031 174.722 174.700 -0.015 0.000 0.992 185 T CA -0.659 61.422 62.100 -0.031 0.000 0.931 185 T CB -0.844 68.070 68.868 0.076 0.000 1.142 185 T HN 0.453 nan 8.240 nan 0.000 0.525 186 E N 0.254 120.428 120.200 -0.042 0.000 2.383 186 E HA 0.391 4.741 4.350 0.000 0.000 0.264 186 E C 0.968 177.557 176.600 -0.018 0.000 1.050 186 E CA -0.527 55.868 56.400 -0.009 0.000 0.896 186 E CB 0.813 30.489 29.700 -0.040 0.000 0.982 186 E HN 0.234 nan 8.360 nan 0.000 0.424 187 G N 2.070 110.911 108.800 0.068 0.000 2.744 187 G HA2 0.402 4.363 3.960 0.000 0.000 0.211 187 G HA3 0.402 4.363 3.960 0.000 0.000 0.211 187 G C 0.762 175.713 174.900 0.085 0.000 1.146 187 G CA 0.306 45.486 45.100 0.134 0.000 0.787 187 G HN 1.044 nan 8.290 nan 0.000 0.534 188 G N -0.989 107.696 108.800 -0.191 0.000 2.447 188 G HA2 -0.007 3.953 3.960 0.000 0.000 0.220 188 G HA3 -0.007 3.953 3.960 0.000 0.000 0.220 188 G C -1.098 173.427 174.900 -0.626 0.000 1.261 188 G CA -0.689 44.134 45.100 -0.461 0.000 1.000 188 G HN 0.408 nan 8.290 nan 0.000 0.515 189 Y N -0.579 119.807 120.300 0.143 0.000 2.391 189 Y HA 0.739 5.289 4.550 0.000 0.000 0.341 189 Y C 0.705 176.708 175.900 0.171 0.000 0.965 189 Y CA -0.919 57.258 58.100 0.128 0.000 1.067 189 Y CB 1.777 40.268 38.460 0.052 0.000 1.199 189 Y HN 0.561 nan 8.280 nan 0.000 0.450 190 I N 3.483 124.196 120.570 0.238 0.000 2.377 190 I HA 0.576 4.746 4.170 0.000 0.000 0.293 190 I C -0.403 175.750 176.117 0.061 0.000 0.987 190 I CA -0.394 60.973 61.300 0.111 0.000 1.185 190 I CB 1.581 39.514 38.000 -0.111 0.000 1.341 190 I HN 0.733 nan 8.210 nan 0.000 0.455 191 S N 6.498 122.223 115.700 0.041 0.000 2.588 191 S HA 0.739 5.209 4.470 0.000 0.000 0.275 191 S C -0.858 173.666 174.600 -0.127 0.000 1.130 191 S CA -0.925 57.248 58.200 -0.046 0.000 0.855 191 S CB 2.425 65.664 63.200 0.065 0.000 1.116 191 S HN 0.641 nan 8.310 nan 0.000 0.472 192 M N 2.218 121.588 119.600 -0.382 0.000 2.393 192 M HA 0.723 5.203 4.480 0.000 0.000 0.299 192 M C -2.324 173.558 176.300 -0.697 0.000 1.103 192 M CA -0.555 54.510 55.300 -0.392 0.000 0.910 192 M CB 1.289 33.650 32.600 -0.399 0.000 1.659 192 M HN 0.827 nan 8.290 nan 0.000 0.445 193 F N 1.855 121.701 119.950 -0.172 0.000 2.613 193 F HA 0.460 4.987 4.527 0.000 0.000 0.314 193 F C -1.208 174.471 175.800 -0.202 0.000 1.075 193 F CA -0.623 57.279 58.000 -0.164 0.000 0.945 193 F CB 1.480 40.442 39.000 -0.065 0.000 1.310 193 F HN 0.358 nan 8.300 nan 0.000 0.467 194 Y N 1.673 122.077 120.300 0.173 0.000 2.480 194 Y HA 0.124 4.674 4.550 0.000 0.000 0.341 194 Y C 1.329 177.266 175.900 0.062 0.000 1.031 194 Y CA 0.037 58.179 58.100 0.071 0.000 1.295 194 Y CB 0.839 39.321 38.460 0.038 0.000 1.162 194 Y HN 0.584 nan 8.280 nan 0.000 0.523 195 Q N 2.131 122.033 119.800 0.171 0.000 2.083 195 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 195 Q C 1.279 177.328 176.000 0.081 0.000 0.969 195 Q CA 2.139 58.003 55.803 0.102 0.000 0.838 195 Q CB 0.231 29.015 28.738 0.077 0.000 0.900 195 Q HN 0.865 nan 8.270 nan 0.000 0.436 196 T N -2.582 112.021 114.554 0.081 0.000 2.638 196 T HA 0.486 4.836 4.350 0.000 0.000 0.169 196 T C -0.207 174.508 174.700 0.025 0.000 0.790 196 T CA -0.099 62.022 62.100 0.035 0.000 1.151 196 T CB 0.262 69.130 68.868 0.001 0.000 2.581 196 T HN 0.375 nan 8.240 nan 0.000 0.391 197 R N -0.712 119.774 120.500 -0.024 0.000 2.765 197 R HA 0.532 4.872 4.340 0.000 0.000 0.277 197 R C -1.685 174.545 176.300 -0.117 0.000 1.028 197 R CA -1.057 54.951 56.100 -0.152 0.000 0.860 197 R CB 0.333 30.495 30.300 -0.231 0.000 1.270 197 R HN 0.288 nan 8.270 nan 0.000 0.484 198 I N 2.310 122.783 120.570 -0.161 0.000 2.517 198 I HA 0.161 4.331 4.170 0.000 0.000 0.285 198 I C -0.159 175.915 176.117 -0.071 0.000 1.106 198 I CA -0.251 61.006 61.300 -0.072 0.000 1.402 198 I CB 0.971 38.978 38.000 0.011 0.000 1.399 198 I HN 0.373 nan 8.210 nan 0.000 0.535 199 V N 7.729 127.612 119.914 -0.052 0.000 2.444 199 V HA 0.458 4.578 4.120 0.000 0.000 0.294 199 V C 0.098 176.186 176.094 -0.009 0.000 1.022 199 V CA -0.711 61.567 62.300 -0.036 0.000 0.850 199 V CB 2.112 33.910 31.823 -0.041 0.000 0.992 199 V HN 0.561 nan 8.190 nan 0.000 0.426 200 V N 3.555 123.470 119.914 0.002 0.000 2.919 200 V HA 0.828 4.948 4.120 0.000 0.000 0.316 200 V C -2.345 173.754 176.094 0.008 0.000 1.077 200 V CA -1.978 60.332 62.300 0.017 0.000 0.977 200 V CB 1.503 33.344 31.823 0.030 0.000 1.039 200 V HN 0.693 nan 8.190 nan 0.000 0.441 201 P HA 0.485 nan 4.420 nan 0.000 0.282 201 P C -0.316 176.988 177.300 0.007 0.000 1.287 201 P CA -0.780 62.324 63.100 0.007 0.000 0.792 201 P CB 0.500 32.205 31.700 0.010 0.000 1.163 202 L N -0.564 120.662 121.223 0.005 0.000 2.476 202 L HA 0.038 4.378 4.340 0.000 0.000 0.264 202 L C 0.988 177.862 176.870 0.006 0.000 1.224 202 L CA 0.033 54.875 54.840 0.004 0.000 0.821 202 L CB -0.449 41.612 42.059 0.002 0.000 1.101 202 L HN 0.511 nan 8.230 nan 0.000 0.488 203 S N -1.236 114.467 115.700 0.006 0.000 3.358 203 S HA -0.175 4.295 4.470 0.000 0.000 0.309 203 S C 0.183 174.789 174.600 0.009 0.000 1.247 203 S CA 1.251 59.455 58.200 0.007 0.000 0.961 203 S CB -1.572 61.632 63.200 0.007 0.000 1.074 203 S HN 0.847 nan 8.310 nan 0.000 0.625 204 T N 2.620 117.181 114.554 0.011 0.000 2.885 204 T HA 0.563 4.913 4.350 0.000 0.000 0.285 204 T C -2.687 172.022 174.700 0.014 0.000 1.019 204 T CA -1.451 60.658 62.100 0.016 0.000 1.010 204 T CB 1.530 70.411 68.868 0.022 0.000 1.022 204 T HN -0.119 nan 8.240 nan 0.000 0.466 205 P HA 0.196 nan 4.420 nan 0.000 0.263 205 P C 0.205 177.518 177.300 0.022 0.000 1.195 205 P CA -0.139 62.968 63.100 0.013 0.000 0.762 205 P CB 0.582 32.285 31.700 0.006 0.000 0.799 206 K N 0.262 120.673 120.400 0.018 0.000 2.418 206 K HA 0.124 4.444 4.320 0.000 0.000 0.195 206 K C 0.548 177.165 176.600 0.029 0.000 1.035 206 K CA 0.451 56.750 56.287 0.020 0.000 1.003 206 K CB 0.282 32.786 32.500 0.007 0.000 0.793 206 K HN 0.267 nan 8.250 nan 0.000 0.494 207 S N 1.086 116.802 115.700 0.028 0.000 2.538 207 S HA 0.597 5.067 4.470 0.000 0.000 0.288 207 S C -0.928 173.684 174.600 0.020 0.000 1.108 207 S CA -0.893 57.328 58.200 0.034 0.000 0.971 207 S CB 1.154 64.369 63.200 0.025 0.000 1.041 207 S HN 0.153 nan 8.310 nan 0.000 0.483 208 M N 1.005 120.620 119.600 0.025 0.000 2.644 208 M HA 0.619 5.099 4.480 0.000 0.000 0.273 208 M C -1.212 175.072 176.300 -0.027 0.000 1.253 208 M CA -0.618 54.659 55.300 -0.039 0.000 0.852 208 M CB 0.769 33.283 32.600 -0.144 0.000 1.708 208 M HN 0.328 nan 8.290 nan 0.000 0.471 209 S N 1.701 117.364 115.700 -0.062 0.000 2.585 209 S HA 0.755 5.225 4.470 0.000 0.000 0.277 209 S C -0.406 174.197 174.600 0.005 0.000 1.241 209 S CA -0.747 57.449 58.200 -0.006 0.000 1.041 209 S CB 1.044 64.251 63.200 0.011 0.000 0.987 209 S HN 0.726 nan 8.310 nan 0.000 0.512 210 M N 3.785 123.456 119.600 0.118 0.000 2.311 210 M HA 0.521 5.001 4.480 0.000 0.000 0.325 210 M C -1.932 174.507 176.300 0.230 0.000 1.061 210 M CA -0.645 54.800 55.300 0.242 0.000 0.957 210 M CB 0.683 33.479 32.600 0.326 0.000 1.646 210 M HN 0.525 nan 8.290 nan 0.000 0.434 211 L N 3.581 124.965 121.223 0.268 0.000 2.325 211 L HA 0.814 5.154 4.340 0.000 0.000 0.278 211 L C 0.280 177.264 176.870 0.190 0.000 1.023 211 L CA -0.905 54.032 54.840 0.162 0.000 0.811 211 L CB 1.855 43.977 42.059 0.105 0.000 1.249 211 L HN 0.848 nan 8.230 nan 0.000 0.431 212 G N 1.367 110.145 108.800 -0.036 0.000 2.452 212 G HA2 0.729 4.689 3.960 0.000 0.000 0.324 212 G HA3 0.729 4.689 3.960 0.000 0.000 0.324 212 G C -1.454 173.145 174.900 -0.501 0.000 1.214 212 G CA -0.247 44.771 45.100 -0.136 0.000 0.947 212 G HN 0.257 nan 8.290 nan 0.000 0.478 213 F N 0.366 120.120 119.950 -0.327 0.000 2.563 213 F HA 0.693 5.220 4.527 0.000 0.000 0.316 213 F C -0.045 175.514 175.800 -0.403 0.000 1.076 213 F CA -1.049 56.786 58.000 -0.275 0.000 0.921 213 F CB 2.702 41.559 39.000 -0.239 0.000 1.209 213 F HN 0.394 nan 8.300 nan 0.000 0.462 214 V N 2.168 121.942 119.914 -0.233 0.000 2.841 214 V HA 0.871 4.991 4.120 0.000 0.000 0.310 214 V C -1.139 174.736 176.094 -0.366 0.000 1.090 214 V CA -0.225 61.765 62.300 -0.516 0.000 0.930 214 V CB 2.050 33.431 31.823 -0.737 0.000 1.014 214 V HN 0.945 nan 8.190 nan 0.000 0.425 215 S N 4.607 120.063 115.700 -0.408 0.000 2.625 215 S HA 0.890 5.360 4.470 0.000 0.000 0.271 215 S C -0.553 173.831 174.600 -0.359 0.000 1.161 215 S CA -0.296 57.703 58.200 -0.335 0.000 0.820 215 S CB 1.578 64.638 63.200 -0.232 0.000 1.137 215 S HN 1.858 nan 8.310 nan 0.000 0.470 216 A N 0.664 123.244 122.820 -0.400 0.000 2.320 216 A HA 0.589 4.909 4.320 0.000 0.000 0.287 216 A C 0.443 177.932 177.584 -0.158 0.000 1.181 216 A CA -0.597 51.185 52.037 -0.425 0.000 0.831 216 A CB -0.772 17.758 19.000 -0.783 0.000 1.102 216 A HN 0.990 nan 8.150 nan 0.000 0.513 217 C N 1.670 120.962 119.300 -0.012 0.000 2.700 217 C HA 0.079 4.539 4.460 0.000 0.000 0.397 217 C C 2.196 177.216 174.990 0.050 0.000 1.301 217 C CA 0.146 59.179 59.018 0.025 0.000 2.219 217 C CB -0.271 27.510 27.740 0.068 0.000 2.699 217 C HN 1.051 nan 8.230 nan 0.000 0.669 218 N N 0.936 119.650 118.700 0.023 0.000 2.588 218 N HA -0.181 4.559 4.740 0.000 0.000 0.190 218 N C 0.540 176.068 175.510 0.030 0.000 1.094 218 N CA 1.187 54.249 53.050 0.021 0.000 0.921 218 N CB -0.305 38.183 38.487 0.001 0.000 0.959 218 N HN 0.848 nan 8.380 nan 0.000 0.448 219 D N -0.572 119.852 120.400 0.040 0.000 2.339 219 D HA -0.055 4.585 4.640 0.000 0.000 0.217 219 D C -0.166 176.102 176.300 -0.053 0.000 1.050 219 D CA -0.508 53.480 54.000 -0.019 0.000 0.856 219 D CB -0.541 40.234 40.800 -0.041 0.000 0.922 219 D HN 0.197 nan 8.370 nan 0.000 0.518 220 F N 2.468 122.351 119.950 -0.111 0.000 2.456 220 F HA 0.349 4.876 4.527 0.000 0.000 0.358 220 F C 0.488 176.221 175.800 -0.112 0.000 1.095 220 F CA -0.315 57.618 58.000 -0.112 0.000 1.216 220 F CB 0.889 39.858 39.000 -0.051 0.000 1.125 220 F HN -0.033 nan 8.300 nan 0.000 0.549 221 S N 4.827 120.412 115.700 -0.191 0.000 2.618 221 S HA 0.863 5.333 4.470 0.000 0.000 0.277 221 S C -1.073 173.563 174.600 0.061 0.000 1.138 221 S CA -0.558 57.636 58.200 -0.010 0.000 0.844 221 S CB 1.501 64.675 63.200 -0.044 0.000 1.127 221 S HN 0.945 nan 8.310 nan 0.000 0.474 222 V N -0.899 119.066 119.914 0.084 0.000 2.876 222 V HA 0.978 5.098 4.120 0.000 0.000 0.312 222 V C -0.660 175.391 176.094 -0.072 0.000 1.085 222 V CA -1.056 61.278 62.300 0.056 0.000 0.945 222 V CB 1.405 33.094 31.823 -0.223 0.000 1.017 222 V HN 1.422 nan 8.190 nan 0.000 0.428 223 R N 2.990 123.501 120.500 0.019 0.000 2.795 223 R HA 0.802 5.142 4.340 0.000 0.000 0.268 223 R C -0.821 175.529 176.300 0.083 0.000 1.041 223 R CA -1.067 55.043 56.100 0.016 0.000 0.927 223 R CB 1.635 31.795 30.300 -0.234 0.000 1.235 223 R HN 1.070 nan 8.270 nan 0.000 0.463 224 L N 1.446 122.677 121.223 0.012 0.000 3.291 224 L HA -0.175 4.165 4.340 0.000 0.000 0.659 224 L C -0.904 175.924 176.870 -0.069 0.000 1.042 224 L CA -0.184 54.598 54.840 -0.096 0.000 1.256 224 L CB -0.285 41.562 42.059 -0.354 0.000 1.596 224 L HN 0.683 nan 8.230 nan 0.000 0.819 225 L N 5.675 126.823 121.223 -0.125 0.000 2.490 225 L HA 0.419 4.759 4.340 0.000 0.000 0.274 225 L C 0.599 177.323 176.870 -0.244 0.000 1.201 225 L CA 0.882 55.481 54.840 -0.401 0.000 0.869 225 L CB 0.667 42.536 42.059 -0.317 0.000 1.123 225 L HN 0.587 nan 8.230 nan 0.000 0.484 226 R N 2.139 122.492 120.500 -0.246 0.000 2.710 226 R HA 0.506 4.846 4.340 0.000 0.000 0.270 226 R C -1.375 174.870 176.300 -0.093 0.000 1.021 226 R CA -0.940 55.079 56.100 -0.135 0.000 0.889 226 R CB 0.761 30.992 30.300 -0.115 0.000 1.243 226 R HN 0.454 nan 8.270 nan 0.000 0.464 227 D N 1.142 121.498 120.400 -0.074 0.000 2.382 227 D HA 0.062 4.702 4.640 0.000 0.000 0.245 227 D C -0.474 175.696 176.300 -0.217 0.000 1.120 227 D CA 0.488 54.438 54.000 -0.083 0.000 0.890 227 D CB 1.799 42.575 40.800 -0.040 0.000 1.201 227 D HN 0.410 nan 8.370 nan 0.000 0.433 228 T N -0.145 114.165 114.554 -0.407 0.000 2.889 228 T HA 0.131 4.481 4.350 0.000 0.000 0.291 228 T C 1.511 176.089 174.700 -0.202 0.000 0.995 228 T CA -0.511 61.292 62.100 -0.496 0.000 1.092 228 T CB 0.702 68.998 68.868 -0.953 0.000 0.954 228 T HN 0.411 nan 8.240 nan 0.000 0.506 229 T N 1.124 115.617 114.554 -0.102 0.000 3.118 229 T HA 0.007 4.357 4.350 0.000 0.000 0.260 229 T C 1.276 176.065 174.700 0.149 0.000 1.139 229 T CA 0.819 62.947 62.100 0.047 0.000 1.085 229 T CB -0.457 68.475 68.868 0.106 0.000 0.934 229 T HN 0.837 nan 8.240 nan 0.000 0.518 230 H N -0.457 118.551 119.070 -0.104 0.000 2.547 230 H HA 0.459 5.015 4.556 0.000 0.000 0.266 230 H C -0.177 175.157 175.328 0.011 0.000 0.988 230 H CA -0.336 55.693 56.048 -0.032 0.000 1.147 230 H CB 0.248 29.975 29.762 -0.058 0.000 1.365 230 H HN 0.308 nan 8.280 nan 0.000 0.589 231 I N 0.607 121.237 120.570 0.100 0.000 2.802 231 I HA 0.239 4.409 4.170 0.000 0.000 0.298 231 I C -0.729 175.416 176.117 0.047 0.000 1.176 231 I CA -0.453 60.892 61.300 0.076 0.000 1.025 231 I CB 1.948 40.001 38.000 0.089 0.000 1.243 231 I HN 0.027 nan 8.210 nan 0.000 0.424 232 S N 5.025 120.748 115.700 0.039 0.000 2.688 232 S HA 0.739 5.209 4.470 0.000 0.000 0.275 232 S C -1.356 173.259 174.600 0.025 0.000 1.175 232 S CA -0.737 57.480 58.200 0.028 0.000 0.818 232 S CB 1.746 64.959 63.200 0.023 0.000 1.157 232 S HN 0.824 nan 8.310 nan 0.000 0.482 233 Q N 0.654 120.466 119.800 0.020 0.000 2.281 233 Q HA 0.564 4.904 4.340 0.000 0.000 0.263 233 Q C -1.486 174.522 176.000 0.014 0.000 0.989 233 Q CA -0.431 55.382 55.803 0.017 0.000 0.852 233 Q CB 2.076 30.825 28.738 0.019 0.000 1.337 233 Q HN 0.765 nan 8.270 nan 0.000 0.418 234 S N 1.619 117.326 115.700 0.011 0.000 2.603 234 S HA 0.632 5.102 4.470 0.000 0.000 0.268 234 S C 0.200 174.806 174.600 0.009 0.000 1.317 234 S CA 0.001 58.207 58.200 0.009 0.000 1.012 234 S CB 1.162 64.366 63.200 0.008 0.000 0.926 234 S HN 0.767 nan 8.310 nan 0.000 0.539 235 A N 0.000 122.825 122.820 0.008 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.042 52.037 0.008 0.000 0.836 235 A CB 0.000 19.004 19.000 0.007 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486