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 1vbb_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 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 L N 3.685 124.907 121.223 -0.002 0.000 2.477 2 L HA 0.508 4.848 4.340 0.000 0.000 0.272 2 L C -1.740 175.128 176.870 -0.002 0.000 1.157 2 L CA -1.109 53.730 54.840 -0.002 0.000 0.889 2 L CB 0.160 42.218 42.059 -0.002 0.000 1.158 2 L HN 0.250 nan 8.230 nan 0.000 0.473 3 P HA 0.145 nan 4.420 nan 0.000 0.261 3 P C -1.126 176.173 177.300 -0.002 0.000 1.203 3 P CA -0.026 63.073 63.100 -0.002 0.000 0.767 3 P CB 0.499 32.198 31.700 -0.001 0.000 0.785 4 V N 1.991 121.904 119.914 -0.003 0.000 2.960 4 V HA 0.701 4.821 4.120 0.000 0.000 0.315 4 V C -0.855 175.237 176.094 -0.002 0.000 1.087 4 V CA -1.183 61.115 62.300 -0.003 0.000 0.982 4 V CB 2.313 34.133 31.823 -0.005 0.000 1.039 4 V HN 0.346 nan 8.190 nan 0.000 0.437 5 L N 2.532 123.754 121.223 -0.002 0.000 2.404 5 L HA 0.566 4.906 4.340 0.000 0.000 0.272 5 L C -0.400 176.470 176.870 -0.002 0.000 0.980 5 L CA -0.417 54.422 54.840 -0.001 0.000 0.836 5 L CB 1.657 43.716 42.059 -0.000 0.000 1.238 5 L HN 0.811 nan 8.230 nan 0.000 0.408 6 N N 3.605 122.304 118.700 -0.002 0.000 2.438 6 N HA 0.067 4.807 4.740 0.000 0.000 0.267 6 N C -0.115 175.395 175.510 0.000 0.000 1.222 6 N CA 0.248 53.296 53.050 -0.002 0.000 0.930 6 N CB 0.868 39.353 38.487 -0.003 0.000 1.083 6 N HN 0.673 nan 8.380 nan 0.000 0.476 7 T N -0.290 114.265 114.554 0.001 0.000 2.849 7 T HA 0.345 4.695 4.350 0.000 0.000 0.284 7 T C -2.341 172.362 174.700 0.005 0.000 1.004 7 T CA -1.645 60.457 62.100 0.004 0.000 1.021 7 T CB 0.781 69.653 68.868 0.006 0.000 1.013 7 T HN 0.216 nan 8.240 nan 0.000 0.527 8 P HA 0.261 nan 4.420 nan 0.000 0.266 8 P C 1.184 178.491 177.300 0.012 0.000 1.193 8 P CA 0.994 64.099 63.100 0.008 0.000 0.770 8 P CB -0.075 31.629 31.700 0.007 0.000 0.836 9 G N 0.870 109.678 108.800 0.014 0.000 2.258 9 G HA2 -0.253 3.707 3.960 0.000 0.000 0.233 9 G HA3 -0.253 3.707 3.960 0.000 0.000 0.233 9 G C 0.433 175.346 174.900 0.021 0.000 1.006 9 G CA 0.124 45.236 45.100 0.020 0.000 0.620 9 G HN 0.665 nan 8.290 nan 0.000 0.511 10 S N 1.597 117.305 115.700 0.012 0.000 2.626 10 S HA 0.314 4.784 4.470 0.000 0.000 0.303 10 S C 1.261 175.868 174.600 0.011 0.000 1.256 10 S CA 0.803 59.006 58.200 0.006 0.000 1.069 10 S CB 0.209 63.409 63.200 0.001 0.000 0.807 10 S HN 0.691 nan 8.310 nan 0.000 0.500 11 N N 0.045 118.750 118.700 0.009 0.000 2.828 11 N HA -0.182 4.558 4.740 0.000 0.000 0.248 11 N C 0.207 175.742 175.510 0.042 0.000 1.044 11 N CA 1.290 54.350 53.050 0.016 0.000 0.851 11 N CB -0.983 37.511 38.487 0.010 0.000 1.136 11 N HN 0.932 nan 8.380 nan 0.000 0.572 12 Q N -0.068 119.765 119.800 0.056 0.000 2.318 12 Q HA 0.313 4.653 4.340 0.000 0.000 0.222 12 Q C -0.742 175.357 176.000 0.166 0.000 1.003 12 Q CA -0.303 55.551 55.803 0.084 0.000 0.936 12 Q CB 0.830 29.601 28.738 0.056 0.000 1.204 12 Q HN 0.234 nan 8.270 nan 0.000 0.524 13 Y N 1.582 121.889 120.300 0.012 0.000 2.332 13 Y HA 0.427 4.977 4.550 0.000 0.000 0.326 13 Y C -1.997 173.914 175.900 0.019 0.000 0.978 13 Y CA -1.895 56.216 58.100 0.018 0.000 1.205 13 Y CB 1.228 39.695 38.460 0.011 0.000 1.131 13 Y HN 0.678 nan 8.280 nan 0.000 0.462 14 L N 6.329 127.498 121.223 -0.090 0.000 2.265 14 L HA 0.401 4.741 4.340 0.000 0.000 0.289 14 L C 1.042 177.717 176.870 -0.324 0.000 1.033 14 L CA 0.365 55.062 54.840 -0.239 0.000 0.814 14 L CB 1.327 43.351 42.059 -0.059 0.000 1.203 14 L HN 0.819 nan 8.230 nan 0.000 0.423 15 T N 1.606 115.857 114.554 -0.505 0.000 2.714 15 T HA -0.183 4.167 4.350 0.000 0.000 0.268 15 T C 1.465 176.113 174.700 -0.087 0.000 1.036 15 T CA 2.251 64.181 62.100 -0.283 0.000 1.148 15 T CB -0.027 68.692 68.868 -0.247 0.000 0.856 15 T HN 0.718 nan 8.240 nan 0.000 0.462 16 S N 1.166 116.814 115.700 -0.085 0.000 2.650 16 S HA 0.033 4.503 4.470 0.000 0.000 0.219 16 S C 0.557 175.137 174.600 -0.033 0.000 0.960 16 S CA -0.251 57.920 58.200 -0.049 0.000 0.925 16 S CB -0.266 62.902 63.200 -0.053 0.000 0.775 16 S HN 0.703 nan 8.310 nan 0.000 0.525 17 D N 1.396 121.792 120.400 -0.006 0.000 2.398 17 D HA 0.102 4.742 4.640 0.000 0.000 0.247 17 D C -0.224 176.031 176.300 -0.075 0.000 1.227 17 D CA -0.466 53.517 54.000 -0.029 0.000 0.980 17 D CB 0.303 41.144 40.800 0.068 0.000 1.106 17 D HN -0.068 nan 8.370 nan 0.000 0.493 18 N N -0.332 118.223 118.700 -0.242 0.000 2.727 18 N HA 0.216 4.956 4.740 0.000 0.000 0.252 18 N C -1.935 173.370 175.510 -0.343 0.000 1.283 18 N CA -0.345 52.574 53.050 -0.218 0.000 0.782 18 N CB -0.081 38.308 38.487 -0.164 0.000 1.199 18 N HN 0.428 nan 8.380 nan 0.000 0.520 19 H N -0.615 118.470 119.070 0.025 0.000 2.894 19 H HA 0.405 4.961 4.556 0.000 0.000 0.368 19 H C -0.350 174.984 175.328 0.009 0.000 1.181 19 H CA -0.792 55.266 56.048 0.017 0.000 1.146 19 H CB 1.586 31.360 29.762 0.021 0.000 1.839 19 H HN 0.233 nan 8.280 nan 0.000 0.557 20 Q N 0.732 120.627 119.800 0.158 0.000 2.368 20 Q HA 0.460 4.800 4.340 0.000 0.000 0.237 20 Q C -0.673 175.357 176.000 0.049 0.000 0.987 20 Q CA -0.376 55.471 55.803 0.074 0.000 0.896 20 Q CB 1.313 30.083 28.738 0.053 0.000 1.241 20 Q HN 0.691 nan 8.270 nan 0.000 0.485 21 S N -0.430 115.284 115.700 0.022 0.000 2.565 21 S HA 0.567 5.037 4.470 0.000 0.000 0.269 21 S C -2.773 171.824 174.600 -0.006 0.000 1.153 21 S CA -1.445 56.756 58.200 0.001 0.000 0.835 21 S CB 0.479 63.675 63.200 -0.007 0.000 1.122 21 S HN 0.458 nan 8.310 nan 0.000 0.462 22 P HA 0.239 nan 4.420 nan 0.000 0.265 22 P C -0.496 176.796 177.300 -0.014 0.000 1.193 22 P CA -0.317 62.776 63.100 -0.012 0.000 0.765 22 P CB -0.046 31.645 31.700 -0.016 0.000 0.823 23 C N 2.956 122.250 119.300 -0.009 0.000 2.464 23 C HA 0.436 4.896 4.460 0.000 0.000 0.370 23 C C 1.850 176.829 174.990 -0.017 0.000 1.267 23 C CA 0.139 59.149 59.018 -0.014 0.000 1.781 23 C CB -1.333 26.405 27.740 -0.002 0.000 2.431 23 C HN 0.759 nan 8.230 nan 0.000 0.556 24 A N 5.390 128.191 122.820 -0.031 0.000 2.067 24 A HA 0.103 4.423 4.320 0.000 0.000 0.219 24 A C 0.899 178.466 177.584 -0.028 0.000 1.158 24 A CA 1.109 53.127 52.037 -0.032 0.000 0.661 24 A CB -0.203 18.771 19.000 -0.043 0.000 0.801 24 A HN 0.862 nan 8.150 nan 0.000 0.452 25 I N 1.474 122.022 120.570 -0.037 0.000 2.621 25 I HA 0.223 4.393 4.170 0.000 0.000 0.276 25 I C -2.534 173.612 176.117 0.048 0.000 1.118 25 I CA -2.022 59.272 61.300 -0.010 0.000 1.159 25 I CB 1.295 39.236 38.000 -0.098 0.000 1.357 25 I HN 0.015 nan 8.210 nan 0.000 0.513 26 P HA 0.058 nan 4.420 nan 0.000 0.270 26 P C 0.332 177.691 177.300 0.099 0.000 1.223 26 P CA 0.149 63.287 63.100 0.063 0.000 0.785 26 P CB 0.484 32.207 31.700 0.039 0.000 0.923 27 E N -1.271 118.980 120.200 0.086 0.000 2.735 27 E HA -0.270 4.080 4.350 0.000 0.000 0.261 27 E C -0.061 176.596 176.600 0.096 0.000 1.137 27 E CA 0.622 57.067 56.400 0.075 0.000 0.754 27 E CB -1.944 27.780 29.700 0.041 0.000 1.352 27 E HN 0.502 nan 8.360 nan 0.000 0.430 28 F N 1.767 121.716 119.950 -0.002 0.000 2.602 28 F HA 0.028 4.555 4.527 0.000 0.000 0.385 28 F C 0.895 176.694 175.800 -0.002 0.000 1.063 28 F CA 0.017 58.015 58.000 -0.002 0.000 1.233 28 F CB 0.465 39.464 39.000 -0.002 0.000 1.067 28 F HN -0.218 nan 8.300 nan 0.000 0.564 29 D N 6.028 126.025 120.400 -0.671 0.000 2.416 29 D HA 0.145 4.785 4.640 0.000 0.000 0.240 29 D C -0.606 175.395 176.300 -0.499 0.000 1.250 29 D CA -0.099 53.622 54.000 -0.465 0.000 0.967 29 D CB 0.278 40.861 40.800 -0.362 0.000 1.059 29 D HN 0.289 nan 8.370 nan 0.000 0.512 30 V N 3.850 123.693 119.914 -0.117 0.000 2.599 30 V HA 0.010 4.130 4.120 0.000 0.000 0.300 30 V C 1.050 177.157 176.094 0.021 0.000 1.034 30 V CA -0.049 62.303 62.300 0.086 0.000 1.115 30 V CB 0.977 32.901 31.823 0.169 0.000 0.934 30 V HN 0.531 nan 8.190 nan 0.000 0.485 31 T N 8.232 122.820 114.554 0.056 0.000 2.867 31 T HA 0.155 4.505 4.350 0.000 0.000 0.297 31 T C -1.781 172.937 174.700 0.029 0.000 0.989 31 T CA -0.450 61.667 62.100 0.028 0.000 1.159 31 T CB 0.324 69.219 68.868 0.043 0.000 0.928 31 T HN 0.615 nan 8.240 nan 0.000 0.538 32 P HA 0.264 nan 4.420 nan 0.000 0.270 32 P C -2.328 174.980 177.300 0.014 0.000 1.223 32 P CA -1.297 61.810 63.100 0.012 0.000 0.785 32 P CB -0.537 31.165 31.700 0.003 0.000 0.923 33 P HA 0.264 nan 4.420 nan 0.000 0.272 33 P C -0.248 177.055 177.300 0.006 0.000 1.223 33 P CA -0.088 63.018 63.100 0.010 0.000 0.784 33 P CB 0.354 32.060 31.700 0.009 0.000 0.923 34 I N -2.572 118.001 120.570 0.005 0.000 2.910 34 I HA 0.498 4.668 4.170 0.000 0.000 0.310 34 I C -0.317 175.801 176.117 0.001 0.000 1.043 34 I CA -1.152 60.150 61.300 0.002 0.000 1.053 34 I CB 1.870 39.872 38.000 0.002 0.000 1.242 34 I HN -0.006 nan 8.210 nan 0.000 0.452 35 D N 4.199 124.599 120.400 -0.000 0.000 2.455 35 D HA 0.319 4.959 4.640 0.000 0.000 0.234 35 D C -0.090 176.209 176.300 -0.002 0.000 1.224 35 D CA -0.049 53.950 54.000 -0.001 0.000 0.999 35 D CB -0.102 40.697 40.800 -0.002 0.000 1.072 35 D HN 0.415 nan 8.370 nan 0.000 0.514 36 I N 4.490 125.059 120.570 -0.002 0.000 2.496 36 I HA 0.145 4.315 4.170 0.000 0.000 0.285 36 I C -1.405 174.710 176.117 -0.004 0.000 1.080 36 I CA -1.681 59.618 61.300 -0.002 0.000 1.404 36 I CB 0.548 38.547 38.000 -0.001 0.000 1.403 36 I HN 0.226 nan 8.210 nan 0.000 0.539 37 P HA 0.152 nan 4.420 nan 0.000 0.269 37 P C 0.524 177.820 177.300 -0.008 0.000 1.215 37 P CA 0.065 63.161 63.100 -0.007 0.000 0.780 37 P CB 0.648 32.344 31.700 -0.007 0.000 0.898 38 G N 0.004 108.798 108.800 -0.010 0.000 2.142 38 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 38 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 38 G C 0.033 174.927 174.900 -0.011 0.000 1.015 38 G CA -0.197 44.896 45.100 -0.011 0.000 0.716 38 G HN 0.702 nan 8.290 nan 0.000 0.508 39 E N -0.199 119.995 120.200 -0.010 0.000 2.360 39 E HA 0.417 4.767 4.350 0.000 0.000 0.269 39 E C 0.154 176.748 176.600 -0.011 0.000 1.022 39 E CA -0.321 56.073 56.400 -0.009 0.000 0.887 39 E CB 0.835 30.531 29.700 -0.008 0.000 0.990 39 E HN 0.150 nan 8.360 nan 0.000 0.426 40 V N 5.768 125.676 119.914 -0.011 0.000 2.417 40 V HA 0.162 4.282 4.120 0.000 0.000 0.291 40 V C 0.705 176.793 176.094 -0.010 0.000 1.024 40 V CA -0.634 61.659 62.300 -0.012 0.000 0.861 40 V CB 1.508 33.324 31.823 -0.013 0.000 0.985 40 V HN 0.672 nan 8.190 nan 0.000 0.436 41 K N 2.257 122.651 120.400 -0.010 0.000 2.334 41 K HA 0.251 4.571 4.320 0.000 0.000 0.195 41 K C 0.409 177.005 176.600 -0.006 0.000 1.045 41 K CA 0.286 56.569 56.287 -0.007 0.000 1.004 41 K CB 0.325 32.821 32.500 -0.008 0.000 0.837 41 K HN 0.602 nan 8.250 nan 0.000 0.510 42 N N 0.351 119.046 118.700 -0.007 0.000 2.324 42 N HA 0.117 4.857 4.740 0.000 0.000 0.285 42 N C 0.554 176.061 175.510 -0.005 0.000 1.076 42 N CA -0.131 52.916 53.050 -0.005 0.000 0.864 42 N CB 1.314 39.796 38.487 -0.009 0.000 1.632 42 N HN -0.313 nan 8.380 nan 0.000 0.478 43 M N 1.802 121.406 119.600 0.007 0.000 2.267 43 M HA -0.094 4.386 4.480 0.000 0.000 0.263 43 M C 1.715 178.011 176.300 -0.006 0.000 1.063 43 M CA 1.237 56.546 55.300 0.014 0.000 1.090 43 M CB -0.801 31.837 32.600 0.064 0.000 1.392 43 M HN 0.575 nan 8.290 nan 0.000 0.422 44 M N 0.609 120.197 119.600 -0.019 0.000 2.279 44 M HA -0.139 4.341 4.480 0.000 0.000 0.264 44 M C 1.786 178.059 176.300 -0.045 0.000 1.062 44 M CA 1.510 56.793 55.300 -0.029 0.000 1.099 44 M CB -0.478 32.116 32.600 -0.010 0.000 1.394 44 M HN 0.286 nan 8.290 nan 0.000 0.426 45 E N -0.564 119.614 120.200 -0.035 0.000 2.118 45 E HA -0.208 4.142 4.350 0.000 0.000 0.195 45 E C 1.900 178.469 176.600 -0.052 0.000 0.992 45 E CA 1.360 57.735 56.400 -0.041 0.000 0.804 45 E CB -0.339 29.343 29.700 -0.030 0.000 0.741 45 E HN 0.496 nan 8.360 nan 0.000 0.458 46 L N 0.271 121.467 121.223 -0.044 0.000 2.093 46 L HA -0.068 4.272 4.340 0.000 0.000 0.208 46 L C 2.525 179.351 176.870 -0.073 0.000 1.085 46 L CA 0.806 55.619 54.840 -0.045 0.000 0.755 46 L CB -0.499 41.546 42.059 -0.024 0.000 0.904 46 L HN 0.109 nan 8.230 nan 0.000 0.435 47 A N -0.156 122.605 122.820 -0.098 0.000 2.121 47 A HA -0.130 4.190 4.320 0.000 0.000 0.218 47 A C 2.001 179.454 177.584 -0.218 0.000 1.154 47 A CA 0.997 52.930 52.037 -0.174 0.000 0.679 47 A CB -0.320 18.545 19.000 -0.225 0.000 0.795 47 A HN 0.451 nan 8.150 nan 0.000 0.458 48 E N -0.654 119.449 120.200 -0.160 0.000 2.478 48 E HA 0.137 4.487 4.350 0.000 0.000 0.194 48 E C -0.443 176.080 176.600 -0.128 0.000 1.045 48 E CA -0.196 56.113 56.400 -0.151 0.000 0.868 48 E CB 0.091 29.727 29.700 -0.108 0.000 0.885 48 E HN 0.622 nan 8.360 nan 0.000 0.505 49 I N 2.401 122.905 120.570 -0.111 0.000 2.352 49 I HA 0.015 4.185 4.170 0.000 0.000 0.290 49 I C 0.128 176.190 176.117 -0.093 0.000 1.036 49 I CA -0.539 60.706 61.300 -0.092 0.000 1.336 49 I CB 0.619 38.579 38.000 -0.066 0.000 1.407 49 I HN -0.193 nan 8.210 nan 0.000 0.497 50 D N 5.370 125.713 120.400 -0.096 0.000 2.520 50 D HA 0.047 4.687 4.640 0.000 0.000 0.243 50 D C 0.138 176.484 176.300 0.078 0.000 1.160 50 D CA 0.616 54.589 54.000 -0.046 0.000 0.877 50 D CB 0.648 41.373 40.800 -0.124 0.000 1.150 50 D HN 0.581 nan 8.370 nan 0.000 0.494 51 T N -0.092 114.521 114.554 0.098 0.000 2.907 51 T HA 0.492 4.842 4.350 0.000 0.000 0.292 51 T C 0.244 174.960 174.700 0.028 0.000 1.043 51 T CA -1.054 61.106 62.100 0.100 0.000 1.003 51 T CB 1.534 70.407 68.868 0.009 0.000 1.084 51 T HN 0.267 nan 8.240 nan 0.000 0.483 52 M N 2.964 122.469 119.600 -0.158 0.000 2.188 52 M HA 0.384 4.864 4.480 0.000 0.000 0.354 52 M C -0.661 175.555 176.300 -0.140 0.000 1.342 52 M CA -0.542 54.446 55.300 -0.521 0.000 1.117 52 M CB 0.015 32.194 32.600 -0.701 0.000 1.670 52 M HN 0.583 nan 8.290 nan 0.000 0.466 53 I N 8.217 128.716 120.570 -0.120 0.000 2.471 53 I HA 0.184 4.354 4.170 0.000 0.000 0.286 53 I C -1.815 174.398 176.117 0.160 0.000 1.079 53 I CA -1.912 59.421 61.300 0.056 0.000 1.398 53 I CB 0.337 38.370 38.000 0.056 0.000 1.403 53 I HN 0.509 nan 8.210 nan 0.000 0.530 54 P HA 0.101 nan 4.420 nan 0.000 0.235 54 P C 0.791 178.044 177.300 -0.078 0.000 1.765 54 P CA 0.137 63.120 63.100 -0.194 0.000 1.034 54 P CB 0.009 31.532 31.700 -0.294 0.000 1.984 55 L N -0.238 120.985 121.223 0.000 0.000 2.191 55 L HA -0.089 4.251 4.340 0.000 0.000 0.212 55 L C 1.241 178.110 176.870 -0.002 0.000 1.103 55 L CA 1.045 55.906 54.840 0.036 0.000 0.769 55 L CB -0.327 41.790 42.059 0.096 0.000 0.908 55 L HN 0.194 nan 8.230 nan 0.000 0.438 56 N N 0.392 119.067 118.700 -0.041 0.000 2.817 56 N HA 0.194 4.934 4.740 0.000 0.000 0.234 56 N C -0.208 175.255 175.510 -0.078 0.000 1.066 56 N CA -0.031 52.991 53.050 -0.047 0.000 0.926 56 N CB 0.535 39.002 38.487 -0.033 0.000 1.176 56 N HN 0.103 nan 8.380 nan 0.000 0.506 57 L N 1.508 122.693 121.223 -0.064 0.000 2.851 57 L HA 0.270 4.610 4.340 0.000 0.000 0.237 57 L C 0.518 177.356 176.870 -0.054 0.000 1.257 57 L CA -0.202 54.594 54.840 -0.074 0.000 1.061 57 L CB -0.107 41.911 42.059 -0.068 0.000 1.372 57 L HN 0.224 nan 8.230 nan 0.000 0.493 58 E N 0.036 120.209 120.200 -0.044 0.000 2.404 58 E HA -0.014 4.336 4.350 0.000 0.000 0.261 58 E C 1.055 177.633 176.600 -0.037 0.000 1.074 58 E CA -0.024 56.356 56.400 -0.033 0.000 0.917 58 E CB 1.348 31.033 29.700 -0.025 0.000 0.965 58 E HN 0.037 nan 8.360 nan 0.000 0.433 59 S N 1.535 117.218 115.700 -0.029 0.000 2.426 59 S HA -0.273 4.197 4.470 0.000 0.000 0.253 59 S C 1.765 176.347 174.600 -0.032 0.000 1.104 59 S CA 2.712 60.895 58.200 -0.028 0.000 1.158 59 S CB -0.265 62.922 63.200 -0.020 0.000 1.043 59 S HN 0.722 nan 8.310 nan 0.000 0.443 60 T N -2.288 112.249 114.554 -0.028 0.000 3.065 60 T HA 0.265 4.615 4.350 0.000 0.000 0.252 60 T C 1.433 176.112 174.700 -0.035 0.000 1.099 60 T CA 0.080 62.164 62.100 -0.028 0.000 1.063 60 T CB 0.076 68.932 68.868 -0.020 0.000 0.948 60 T HN 0.167 nan 8.240 nan 0.000 0.506 61 K N 1.914 122.289 120.400 -0.042 0.000 2.202 61 K HA 0.197 4.517 4.320 0.000 0.000 0.201 61 K C 1.287 177.837 176.600 -0.085 0.000 1.051 61 K CA 0.306 56.560 56.287 -0.054 0.000 0.977 61 K CB -0.302 32.167 32.500 -0.052 0.000 0.792 61 K HN 0.680 nan 8.250 nan 0.000 0.469 62 R N 2.268 122.715 120.500 -0.090 0.000 2.698 62 R HA 0.053 4.393 4.340 0.000 0.000 0.266 62 R C -0.234 175.996 176.300 -0.116 0.000 1.026 62 R CA 0.116 56.144 56.100 -0.120 0.000 1.102 62 R CB -0.235 30.003 30.300 -0.104 0.000 0.978 62 R HN 0.084 nan 8.270 nan 0.000 0.436 63 N N -0.218 118.394 118.700 -0.146 0.000 2.721 63 N HA -0.174 4.566 4.740 0.000 0.000 0.249 63 N C -1.107 174.355 175.510 -0.081 0.000 1.072 63 N CA 1.753 54.732 53.050 -0.117 0.000 0.710 63 N CB -0.870 37.559 38.487 -0.097 0.000 0.993 63 N HN 0.794 nan 8.380 nan 0.000 0.547 64 T N -0.592 113.907 114.554 -0.092 0.000 2.843 64 T HA 0.339 4.689 4.350 0.000 0.000 0.302 64 T C 1.391 176.073 174.700 -0.030 0.000 1.232 64 T CA -0.651 61.419 62.100 -0.049 0.000 1.009 64 T CB 1.487 70.327 68.868 -0.047 0.000 1.254 64 T HN -0.146 nan 8.240 nan 0.000 0.504 65 M N 0.997 120.617 119.600 0.034 0.000 2.213 65 M HA -0.073 4.407 4.480 0.000 0.000 0.263 65 M C 1.196 177.560 176.300 0.108 0.000 1.062 65 M CA 1.595 56.966 55.300 0.118 0.000 1.105 65 M CB -0.612 32.045 32.600 0.095 0.000 1.385 65 M HN 0.590 nan 8.290 nan 0.000 0.417 66 D N 0.536 120.952 120.400 0.027 0.000 2.309 66 D HA -0.137 4.503 4.640 0.000 0.000 0.212 66 D C 1.884 178.159 176.300 -0.040 0.000 0.968 66 D CA 0.935 54.941 54.000 0.010 0.000 0.882 66 D CB -0.248 40.549 40.800 -0.004 0.000 0.918 66 D HN 0.553 nan 8.370 nan 0.000 0.503 67 M N -1.344 118.167 119.600 -0.148 0.000 2.358 67 M HA -0.164 4.316 4.480 0.000 0.000 0.264 67 M C 1.149 177.274 176.300 -0.292 0.000 1.064 67 M CA 1.381 56.521 55.300 -0.266 0.000 1.093 67 M CB -0.467 31.882 32.600 -0.418 0.000 1.401 67 M HN -0.121 nan 8.290 nan 0.000 0.440 68 Y N 1.108 121.388 120.300 -0.033 0.000 2.511 68 Y HA 0.301 4.851 4.550 0.000 0.000 0.279 68 Y C 0.370 176.253 175.900 -0.028 0.000 1.157 68 Y CA 0.034 58.105 58.100 -0.048 0.000 1.300 68 Y CB 0.118 38.536 38.460 -0.069 0.000 1.052 68 Y HN 0.221 nan 8.280 nan 0.000 0.529 69 R N 0.423 120.989 120.500 0.111 0.000 2.265 69 R HA 0.487 4.827 4.340 0.000 0.000 0.328 69 R C -1.191 175.147 176.300 0.063 0.000 0.969 69 R CA -0.497 55.653 56.100 0.084 0.000 0.832 69 R CB 1.578 31.917 30.300 0.065 0.000 1.139 69 R HN -0.178 nan 8.270 nan 0.000 0.457 70 V N 3.238 123.200 119.914 0.081 0.000 2.383 70 V HA 0.161 4.281 4.120 0.000 0.000 0.275 70 V C 0.298 176.434 176.094 0.070 0.000 1.036 70 V CA -0.546 61.794 62.300 0.066 0.000 0.889 70 V CB 1.624 33.491 31.823 0.074 0.000 0.985 70 V HN 0.745 nan 8.190 nan 0.000 0.459 71 T N 7.519 122.107 114.554 0.056 0.000 2.752 71 T HA 0.407 4.757 4.350 0.000 0.000 0.295 71 T C -0.025 174.737 174.700 0.104 0.000 0.923 71 T CA 0.075 62.216 62.100 0.068 0.000 1.112 71 T CB -0.081 68.817 68.868 0.051 0.000 0.884 71 T HN 0.330 nan 8.240 nan 0.000 0.525 72 L N 3.002 124.309 121.223 0.141 0.000 2.325 72 L HA 0.703 5.043 4.340 0.000 0.000 0.279 72 L C 0.495 177.477 176.870 0.187 0.000 1.054 72 L CA -0.610 54.370 54.840 0.233 0.000 0.804 72 L CB 1.602 43.843 42.059 0.304 0.000 1.200 72 L HN 0.601 nan 8.230 nan 0.000 0.436 73 S N -0.190 115.615 115.700 0.175 0.000 2.536 73 S HA 0.200 4.670 4.470 0.000 0.000 0.271 73 S C 0.139 174.708 174.600 -0.050 0.000 1.134 73 S CA -0.716 57.517 58.200 0.057 0.000 0.897 73 S CB 1.606 64.828 63.200 0.035 0.000 1.094 73 S HN 0.759 nan 8.310 nan 0.000 0.473 74 D N 2.255 122.628 120.400 -0.046 0.000 2.350 74 D HA -0.055 4.585 4.640 0.000 0.000 0.216 74 D C 1.183 177.409 176.300 -0.122 0.000 0.968 74 D CA 1.202 55.143 54.000 -0.098 0.000 0.894 74 D CB -0.267 40.504 40.800 -0.049 0.000 0.909 74 D HN 0.445 nan 8.370 nan 0.000 0.520 75 S N -1.181 114.464 115.700 -0.092 0.000 2.602 75 S HA 0.582 5.052 4.470 0.000 0.000 0.240 75 S C 0.791 175.342 174.600 -0.083 0.000 0.992 75 S CA -0.382 57.770 58.200 -0.080 0.000 0.971 75 S CB 0.011 63.185 63.200 -0.044 0.000 0.855 75 S HN 0.436 nan 8.310 nan 0.000 0.481 76 A N 1.862 124.607 122.820 -0.126 0.000 2.483 76 A HA 0.302 4.622 4.320 0.000 0.000 0.238 76 A C 0.300 177.840 177.584 -0.074 0.000 1.070 76 A CA -0.156 51.834 52.037 -0.080 0.000 0.770 76 A CB -0.144 18.813 19.000 -0.071 0.000 1.008 76 A HN 0.403 nan 8.150 nan 0.000 0.497 77 D N 2.301 122.703 120.400 0.003 0.000 2.346 77 D HA 0.116 4.756 4.640 0.000 0.000 0.267 77 D C 1.114 177.454 176.300 0.066 0.000 1.320 77 D CA 0.083 54.094 54.000 0.019 0.000 0.951 77 D CB -0.128 40.693 40.800 0.035 0.000 1.079 77 D HN 0.433 nan 8.370 nan 0.000 0.509 78 L N 2.756 123.995 121.223 0.026 0.000 2.263 78 L HA -0.235 4.105 4.340 0.000 0.000 0.216 78 L C 2.357 179.333 176.870 0.176 0.000 1.111 78 L CA 1.310 56.210 54.840 0.099 0.000 0.773 78 L CB -0.702 41.366 42.059 0.014 0.000 0.906 78 L HN 0.421 nan 8.230 nan 0.000 0.439 79 S N -1.897 113.877 115.700 0.123 0.000 2.428 79 S HA -0.063 4.407 4.470 0.000 0.000 0.230 79 S C 1.120 175.848 174.600 0.213 0.000 1.014 79 S CA 0.206 58.484 58.200 0.130 0.000 0.957 79 S CB -0.118 63.125 63.200 0.071 0.000 0.784 79 S HN 0.309 nan 8.310 nan 0.000 0.499 80 Q N 2.505 122.420 119.800 0.191 0.000 2.306 80 Q HA 0.457 4.797 4.340 0.000 0.000 0.241 80 Q C -2.662 173.407 176.000 0.116 0.000 0.948 80 Q CA -2.486 53.416 55.803 0.165 0.000 0.886 80 Q CB -0.096 28.693 28.738 0.085 0.000 1.227 80 Q HN 0.234 nan 8.270 nan 0.000 0.457 81 P HA 0.089 nan 4.420 nan 0.000 0.268 81 P C 0.471 177.545 177.300 -0.377 0.000 1.204 81 P CA 0.222 62.950 63.100 -0.620 0.000 0.768 81 P CB 0.525 31.900 31.700 -0.542 0.000 0.842 82 I N 2.136 122.425 120.570 -0.468 0.000 2.252 82 I HA -0.142 4.028 4.170 0.000 0.000 0.245 82 I C 0.900 176.876 176.117 -0.235 0.000 1.102 82 I CA 1.545 62.658 61.300 -0.310 0.000 1.385 82 I CB -0.335 37.407 38.000 -0.430 0.000 1.064 82 I HN 0.316 nan 8.210 nan 0.000 0.414 83 L N -2.802 118.247 121.223 -0.289 0.000 2.518 83 L HA 0.627 4.967 4.340 0.000 0.000 0.257 83 L C -1.337 175.421 176.870 -0.186 0.000 0.980 83 L CA -0.930 53.800 54.840 -0.183 0.000 0.837 83 L CB 1.572 43.558 42.059 -0.121 0.000 1.410 83 L HN -0.268 nan 8.230 nan 0.000 0.410 84 C N 2.207 121.448 119.300 -0.098 0.000 2.626 84 C HA 0.920 5.380 4.460 0.000 0.000 0.310 84 C C -0.534 174.466 174.990 0.017 0.000 1.191 84 C CA -0.621 58.368 59.018 -0.048 0.000 1.517 84 C CB 1.386 29.106 27.740 -0.033 0.000 2.102 84 C HN 1.027 nan 8.230 nan 0.000 0.479 85 L N 1.731 122.992 121.223 0.063 0.000 2.505 85 L HA 0.556 4.896 4.340 0.000 0.000 0.259 85 L C -0.610 176.357 176.870 0.162 0.000 0.952 85 L CA 0.217 55.114 54.840 0.095 0.000 0.840 85 L CB 2.079 44.169 42.059 0.051 0.000 1.358 85 L HN 0.688 nan 8.230 nan 0.000 0.409 86 S N 3.171 118.980 115.700 0.182 0.000 2.537 86 S HA 0.372 4.842 4.470 0.000 0.000 0.275 86 S C -0.163 174.525 174.600 0.147 0.000 1.272 86 S CA -0.403 57.903 58.200 0.176 0.000 1.050 86 S CB 1.255 64.568 63.200 0.189 0.000 0.961 86 S HN 0.506 nan 8.310 nan 0.000 0.496 87 L N 4.519 125.815 121.223 0.123 0.000 2.376 87 L HA 0.226 4.566 4.340 0.000 0.000 0.250 87 L C -0.235 176.756 176.870 0.203 0.000 1.335 87 L CA 0.577 55.528 54.840 0.185 0.000 1.214 87 L CB -0.859 41.347 42.059 0.245 0.000 1.395 87 L HN 0.482 nan 8.230 nan 0.000 0.424 88 S N 4.256 120.063 115.700 0.180 0.000 2.130 88 S HA 0.322 4.792 4.470 0.000 0.000 0.165 88 S C -1.714 172.945 174.600 0.099 0.000 1.677 88 S CA -0.720 57.599 58.200 0.199 0.000 1.227 88 S CB 0.773 64.143 63.200 0.283 0.000 1.115 88 S HN 0.357 nan 8.310 nan 0.000 0.452 89 P HA -0.120 nan 4.420 nan 0.000 0.216 89 P C 1.057 178.298 177.300 -0.099 0.000 1.150 89 P CA 1.080 64.067 63.100 -0.189 0.000 0.843 89 P CB 0.199 31.607 31.700 -0.488 0.000 0.787 90 A N -3.435 119.363 122.820 -0.037 0.000 2.220 90 A HA 0.171 4.491 4.320 0.000 0.000 0.211 90 A C 1.700 179.361 177.584 0.128 0.000 1.176 90 A CA 0.170 52.225 52.037 0.030 0.000 0.834 90 A CB -0.902 18.140 19.000 0.069 0.000 0.868 90 A HN 0.146 nan 8.150 nan 0.000 0.488 91 F N 0.037 120.008 119.950 0.036 0.000 2.557 91 F HA 0.231 4.758 4.527 0.000 0.000 0.278 91 F C 0.520 176.361 175.800 0.067 0.000 1.051 91 F CA -0.180 57.860 58.000 0.066 0.000 1.357 91 F CB 0.347 39.402 39.000 0.092 0.000 1.104 91 F HN 0.119 nan 8.300 nan 0.000 0.654 92 D N 2.660 123.149 120.400 0.149 0.000 2.487 92 D HA -0.012 4.628 4.640 0.000 0.000 0.243 92 D C -1.750 174.541 176.300 -0.016 0.000 1.154 92 D CA -1.173 52.877 54.000 0.083 0.000 0.876 92 D CB 1.515 42.404 40.800 0.149 0.000 1.161 92 D HN 0.061 nan 8.370 nan 0.000 0.478 93 P HA -0.125 nan 4.420 nan 0.000 0.218 93 P C 1.039 178.357 177.300 0.031 0.000 1.148 93 P CA 1.140 64.222 63.100 -0.030 0.000 0.822 93 P CB 0.205 31.876 31.700 -0.049 0.000 0.784 94 R N -1.024 119.498 120.500 0.037 0.000 2.153 94 R HA 0.104 4.444 4.340 0.000 0.000 0.218 94 R C 2.282 178.628 176.300 0.077 0.000 1.072 94 R CA 0.820 56.950 56.100 0.051 0.000 0.990 94 R CB -0.475 29.864 30.300 0.065 0.000 0.889 94 R HN 0.250 nan 8.270 nan 0.000 0.452 95 L N -0.356 120.913 121.223 0.077 0.000 2.425 95 L HA 0.057 4.397 4.340 0.000 0.000 0.215 95 L C 2.271 179.153 176.870 0.021 0.000 1.065 95 L CA 0.468 55.342 54.840 0.057 0.000 0.842 95 L CB -0.211 41.890 42.059 0.071 0.000 1.033 95 L HN 0.201 nan 8.230 nan 0.000 0.474 96 S N -1.049 114.656 115.700 0.009 0.000 2.420 96 S HA -0.216 4.254 4.470 0.000 0.000 0.237 96 S C 1.562 176.094 174.600 -0.114 0.000 1.023 96 S CA 1.083 59.249 58.200 -0.055 0.000 0.991 96 S CB -0.506 62.628 63.200 -0.110 0.000 0.792 96 S HN 0.483 nan 8.310 nan 0.000 0.488 97 H N 1.659 120.781 119.070 0.087 0.000 2.594 97 H HA 0.234 4.790 4.556 0.000 0.000 0.279 97 H C 0.838 176.204 175.328 0.063 0.000 1.042 97 H CA 0.669 56.775 56.048 0.096 0.000 1.177 97 H CB 0.069 29.852 29.762 0.036 0.000 1.524 97 H HN 0.649 nan 8.280 nan 0.000 0.537 98 T N -1.822 112.796 114.554 0.107 0.000 2.766 98 T HA -0.010 4.340 4.350 0.000 0.000 0.295 98 T C 1.620 176.332 174.700 0.020 0.000 1.024 98 T CA -0.481 61.650 62.100 0.051 0.000 1.018 98 T CB 1.284 70.144 68.868 -0.014 0.000 1.002 98 T HN -0.028 nan 8.240 nan 0.000 0.532 99 M N 0.822 120.421 119.600 -0.001 0.000 2.202 99 M HA 0.031 4.511 4.480 0.000 0.000 0.262 99 M C 1.745 178.019 176.300 -0.044 0.000 1.063 99 M CA 1.254 56.548 55.300 -0.009 0.000 1.097 99 M CB -1.444 31.144 32.600 -0.019 0.000 1.382 99 M HN 0.751 nan 8.290 nan 0.000 0.413 100 L N -0.197 120.963 121.223 -0.105 0.000 1.994 100 L HA 0.014 4.354 4.340 0.000 0.000 0.208 100 L C 2.245 179.042 176.870 -0.122 0.000 1.071 100 L CA 2.393 57.130 54.840 -0.172 0.000 0.745 100 L CB -1.497 40.395 42.059 -0.279 0.000 0.892 100 L HN 0.382 nan 8.230 nan 0.000 0.431 101 G N -1.266 107.472 108.800 -0.103 0.000 2.442 101 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 101 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 101 G C 1.445 176.281 174.900 -0.105 0.000 1.141 101 G CA 0.728 45.774 45.100 -0.090 0.000 0.763 101 G HN 0.431 nan 8.290 nan 0.000 0.554 102 E N 0.311 120.473 120.200 -0.065 0.000 2.047 102 E HA -0.067 4.283 4.350 0.000 0.000 0.191 102 E C 2.904 179.534 176.600 0.049 0.000 0.987 102 E CA 0.699 57.063 56.400 -0.060 0.000 0.799 102 E CB -0.621 29.107 29.700 0.047 0.000 0.752 102 E HN 0.308 nan 8.360 nan 0.000 0.449 103 V N 1.289 121.267 119.914 0.107 0.000 2.295 103 V HA -0.237 3.883 4.120 0.000 0.000 0.246 103 V C 2.440 178.711 176.094 0.296 0.000 1.049 103 V CA 1.239 63.674 62.300 0.224 0.000 1.024 103 V CB -0.439 31.457 31.823 0.122 0.000 0.648 103 V HN 0.146 nan 8.190 nan 0.000 0.447 104 L N 0.377 121.701 121.223 0.168 0.000 2.191 104 L HA -0.117 4.223 4.340 0.000 0.000 0.212 104 L C 2.077 179.043 176.870 0.160 0.000 1.103 104 L CA 1.611 56.580 54.840 0.214 0.000 0.769 104 L CB -0.993 41.135 42.059 0.116 0.000 0.908 104 L HN 0.362 nan 8.230 nan 0.000 0.438 105 N N -1.550 117.128 118.700 -0.035 0.000 2.571 105 N HA -0.128 4.612 4.740 0.000 0.000 0.189 105 N C 0.768 176.092 175.510 -0.310 0.000 1.154 105 N CA 0.632 53.543 53.050 -0.232 0.000 0.907 105 N CB 0.107 38.227 38.487 -0.611 0.000 0.977 105 N HN 0.396 nan 8.380 nan 0.000 0.449 106 Y N -0.951 119.315 120.300 -0.057 0.000 2.468 106 Y HA 0.195 4.745 4.550 0.000 0.000 0.268 106 Y C -0.314 175.307 175.900 -0.466 0.000 1.177 106 Y CA -0.049 57.922 58.100 -0.215 0.000 1.265 106 Y CB 0.146 38.467 38.460 -0.232 0.000 1.103 106 Y HN -0.077 nan 8.280 nan 0.000 0.522 107 Y N -1.980 118.383 120.300 0.104 0.000 2.545 107 Y HA 0.271 4.821 4.550 0.000 0.000 0.348 107 Y C 1.242 177.165 175.900 0.039 0.000 1.002 107 Y CA -1.021 57.121 58.100 0.069 0.000 1.039 107 Y CB 1.683 40.211 38.460 0.114 0.000 1.271 107 Y HN -0.250 nan 8.280 nan 0.000 0.467 108 T N -1.159 113.448 114.554 0.088 0.000 3.009 108 T HA 0.069 4.419 4.350 0.000 0.000 0.258 108 T C -0.233 174.543 174.700 0.128 0.000 1.063 108 T CA 0.789 62.873 62.100 -0.026 0.000 1.139 108 T CB -0.189 68.482 68.868 -0.329 0.000 0.890 108 T HN 0.517 nan 8.240 nan 0.000 0.471 109 H N 0.152 119.356 119.070 0.223 0.000 2.600 109 H HA 0.466 5.022 4.556 0.000 0.000 0.357 109 H C -0.919 174.648 175.328 0.399 0.000 1.106 109 H CA -1.461 54.728 56.048 0.234 0.000 1.193 109 H CB 1.571 31.342 29.762 0.015 0.000 1.594 109 H HN 0.327 nan 8.280 nan 0.000 0.526 110 W N 1.808 123.325 121.300 0.362 0.000 2.781 110 W HA 0.853 5.513 4.660 0.000 0.000 0.345 110 W C -1.734 174.609 176.519 -0.293 0.000 1.085 110 W CA -1.316 56.076 57.345 0.078 0.000 1.198 110 W CB 1.233 30.741 29.460 0.080 0.000 1.423 110 W HN 0.687 nan 8.180 nan 0.000 0.532 111 A N 1.680 123.970 122.820 -0.883 0.000 2.594 111 A HA 0.918 5.238 4.320 0.000 0.000 0.295 111 A C -0.207 176.387 177.584 -1.650 0.000 1.071 111 A CA -0.129 50.870 52.037 -1.730 0.000 0.685 111 A CB 1.086 18.851 19.000 -2.057 0.000 1.285 111 A HN 2.225 nan 8.150 nan 0.000 0.405 112 G N -0.317 107.477 108.800 -1.677 0.000 2.440 112 G HA2 0.448 4.408 3.960 0.000 0.000 0.684 112 G HA3 0.448 4.408 3.960 0.000 0.000 0.684 112 G C -0.419 174.601 174.900 0.199 0.000 1.309 112 G CA -0.305 44.404 45.100 -0.652 0.000 0.931 112 G HN 1.518 nan 8.290 nan 0.000 0.612 113 S N -0.398 115.473 115.700 0.284 0.000 2.565 113 S HA 0.699 5.169 4.470 0.000 0.000 0.274 113 S C 0.481 175.276 174.600 0.326 0.000 1.309 113 S CA -0.334 58.067 58.200 0.335 0.000 1.043 113 S CB 1.045 64.366 63.200 0.202 0.000 0.939 113 S HN 0.631 nan 8.310 nan 0.000 0.504 114 L N 2.497 123.853 121.223 0.222 0.000 2.322 114 L HA 0.625 4.965 4.340 0.000 0.000 0.269 114 L C -0.184 176.671 176.870 -0.026 0.000 1.012 114 L CA -0.835 54.023 54.840 0.030 0.000 0.815 114 L CB 1.481 43.529 42.059 -0.017 0.000 1.295 114 L HN 0.608 nan 8.230 nan 0.000 0.438 115 K N 1.062 121.359 120.400 -0.171 0.000 2.507 115 K HA 0.567 4.887 4.320 0.000 0.000 0.251 115 K C -1.637 174.806 176.600 -0.262 0.000 0.943 115 K CA -0.564 55.662 56.287 -0.101 0.000 0.794 115 K CB 1.772 34.227 32.500 -0.075 0.000 1.188 115 K HN 0.133 nan 8.250 nan 0.000 0.428 116 F N 1.382 121.269 119.950 -0.105 0.000 2.410 116 F HA 0.310 4.838 4.527 0.000 0.000 0.349 116 F C 0.088 175.674 175.800 -0.356 0.000 1.117 116 F CA -0.250 57.616 58.000 -0.224 0.000 1.104 116 F CB 2.189 41.114 39.000 -0.125 0.000 1.122 116 F HN 0.442 nan 8.300 nan 0.000 0.483 117 T N 4.552 118.895 114.554 -0.351 0.000 2.812 117 T HA 0.533 4.883 4.350 0.000 0.000 0.282 117 T C -0.891 173.509 174.700 -0.500 0.000 0.990 117 T CA -0.497 61.398 62.100 -0.342 0.000 0.960 117 T CB 0.466 69.213 68.868 -0.203 0.000 0.948 117 T HN 0.115 nan 8.240 nan 0.000 0.438 118 F N 2.466 122.370 119.950 -0.077 0.000 2.443 118 F HA 0.648 5.175 4.527 0.000 0.000 0.335 118 F C -0.133 175.684 175.800 0.028 0.000 1.104 118 F CA -1.290 56.703 58.000 -0.012 0.000 1.013 118 F CB 1.302 40.233 39.000 -0.116 0.000 1.136 118 F HN 0.284 nan 8.300 nan 0.000 0.470 119 L N 4.377 125.887 121.223 0.479 0.000 2.305 119 L HA 0.494 4.834 4.340 0.000 0.000 0.284 119 L C -1.271 175.962 176.870 0.605 0.000 1.013 119 L CA -0.562 54.569 54.840 0.485 0.000 0.819 119 L CB 0.676 42.978 42.059 0.405 0.000 1.227 119 L HN 0.471 nan 8.230 nan 0.000 0.417 120 F N 5.638 125.892 119.950 0.507 0.000 2.434 120 F HA 0.260 4.787 4.527 0.000 0.000 0.358 120 F C 0.470 176.392 175.800 0.205 0.000 1.136 120 F CA -0.381 57.816 58.000 0.329 0.000 1.157 120 F CB 0.334 39.473 39.000 0.231 0.000 1.167 120 F HN 0.541 nan 8.300 nan 0.000 0.539 121 C N 5.607 124.732 119.300 -0.292 0.000 2.404 121 C HA 0.428 4.888 4.460 0.000 0.000 0.325 121 C C 1.374 176.083 174.990 -0.469 0.000 1.363 121 C CA -0.423 58.438 59.018 -0.260 0.000 1.775 121 C CB -1.793 25.898 27.740 -0.081 0.000 2.254 121 C HN 0.977 nan 8.230 nan 0.000 0.568 122 G N 1.000 109.177 108.800 -1.038 0.000 2.543 122 G HA2 0.460 4.420 3.960 0.000 0.000 0.290 122 G HA3 0.460 4.420 3.960 0.000 0.000 0.290 122 G C 0.196 174.947 174.900 -0.250 0.000 1.310 122 G CA 0.008 44.661 45.100 -0.745 0.000 1.025 122 G HN 0.538 nan 8.290 nan 0.000 0.502 123 S N -0.602 115.061 115.700 -0.062 0.000 2.614 123 S HA 0.126 4.596 4.470 0.000 0.000 0.265 123 S C 1.511 176.172 174.600 0.102 0.000 1.303 123 S CA -0.371 57.842 58.200 0.022 0.000 1.000 123 S CB 1.131 64.350 63.200 0.031 0.000 0.935 123 S HN 0.524 nan 8.310 nan 0.000 0.551 124 M N 0.706 120.357 119.600 0.086 0.000 2.374 124 M HA -0.001 4.479 4.480 0.000 0.000 0.264 124 M C 1.152 177.507 176.300 0.092 0.000 1.067 124 M CA 1.525 56.886 55.300 0.101 0.000 1.103 124 M CB -0.906 31.736 32.600 0.070 0.000 1.402 124 M HN 0.710 nan 8.290 nan 0.000 0.444 125 M N 0.280 119.924 119.600 0.075 0.000 2.557 125 M HA 0.094 4.574 4.480 0.000 0.000 0.259 125 M C 0.763 177.104 176.300 0.069 0.000 1.086 125 M CA 0.303 55.638 55.300 0.058 0.000 1.096 125 M CB -1.343 31.282 32.600 0.042 0.000 1.424 125 M HN 0.190 nan 8.290 nan 0.000 0.488 126 A N 1.382 124.274 122.820 0.120 0.000 2.366 126 A HA 0.428 4.748 4.320 0.000 0.000 0.272 126 A C 0.661 178.283 177.584 0.063 0.000 1.135 126 A CA -0.208 51.915 52.037 0.144 0.000 0.804 126 A CB 0.032 19.224 19.000 0.319 0.000 1.064 126 A HN 0.451 nan 8.150 nan 0.000 0.499 127 T N -0.364 114.170 114.554 -0.033 0.000 2.926 127 T HA 0.904 5.254 4.350 0.000 0.000 0.289 127 T C -0.078 174.490 174.700 -0.219 0.000 1.054 127 T CA -0.190 61.828 62.100 -0.136 0.000 1.015 127 T CB 1.942 70.761 68.868 -0.082 0.000 1.167 127 T HN 2.190 nan 8.240 nan 0.000 0.526 128 G N 0.477 109.110 108.800 -0.278 0.000 2.361 128 G HA2 0.483 4.443 3.960 0.000 0.000 0.299 128 G HA3 0.483 4.443 3.960 0.000 0.000 0.299 128 G C -2.151 172.582 174.900 -0.279 0.000 1.544 128 G CA -1.063 43.883 45.100 -0.256 0.000 0.860 128 G HN 0.773 nan 8.290 nan 0.000 0.610 129 K N 0.330 120.635 120.400 -0.158 0.000 2.376 129 K HA 0.661 4.981 4.320 0.000 0.000 0.257 129 K C -0.898 175.669 176.600 -0.055 0.000 0.939 129 K CA -0.634 55.580 56.287 -0.122 0.000 0.809 129 K CB 2.614 35.092 32.500 -0.037 0.000 1.121 129 K HN 0.377 nan 8.250 nan 0.000 0.425 130 I N 3.356 123.884 120.570 -0.070 0.000 2.509 130 I HA 0.330 4.500 4.170 0.000 0.000 0.293 130 I C -0.848 175.343 176.117 0.123 0.000 1.020 130 I CA -1.019 60.279 61.300 -0.004 0.000 1.088 130 I CB 1.845 39.784 38.000 -0.102 0.000 1.267 130 I HN 0.411 nan 8.210 nan 0.000 0.430 131 L N 7.688 128.980 121.223 0.116 0.000 2.265 131 L HA 0.603 4.943 4.340 0.000 0.000 0.289 131 L C -0.920 176.039 176.870 0.149 0.000 1.033 131 L CA -0.423 54.514 54.840 0.162 0.000 0.814 131 L CB 1.331 43.468 42.059 0.130 0.000 1.203 131 L HN 0.435 nan 8.230 nan 0.000 0.423 132 V N 5.850 125.863 119.914 0.165 0.000 2.459 132 V HA 0.929 5.049 4.120 0.000 0.000 0.295 132 V C -0.228 175.977 176.094 0.185 0.000 1.029 132 V CA 0.157 62.521 62.300 0.107 0.000 0.874 132 V CB 1.460 33.316 31.823 0.055 0.000 0.985 132 V HN 0.946 nan 8.190 nan 0.000 0.438 133 A N 5.540 128.461 122.820 0.168 0.000 2.527 133 A HA 0.854 5.174 4.320 0.000 0.000 0.293 133 A C -1.950 175.777 177.584 0.238 0.000 1.117 133 A CA -0.611 51.559 52.037 0.221 0.000 0.723 133 A CB 1.877 20.993 19.000 0.195 0.000 1.313 133 A HN 1.345 nan 8.150 nan 0.000 0.411 134 Y N 0.805 121.177 120.300 0.120 0.000 2.322 134 Y HA 0.607 5.157 4.550 0.000 0.000 0.324 134 Y C -0.344 175.623 175.900 0.110 0.000 1.027 134 Y CA -0.896 57.264 58.100 0.100 0.000 1.179 134 Y CB 1.359 39.876 38.460 0.096 0.000 1.136 134 Y HN 0.972 nan 8.280 nan 0.000 0.449 135 A N 8.994 131.559 122.820 -0.425 0.000 2.280 135 A HA 0.644 4.964 4.320 0.000 0.000 0.320 135 A C -2.745 174.422 177.584 -0.696 0.000 1.366 135 A CA -1.880 49.914 52.037 -0.406 0.000 0.938 135 A CB -0.149 18.832 19.000 -0.032 0.000 1.157 135 A HN 0.543 nan 8.150 nan 0.000 0.536 136 P HA 0.131 nan 4.420 nan 0.000 0.266 136 P C -2.356 174.825 177.300 -0.198 0.000 1.193 136 P CA -0.562 62.282 63.100 -0.428 0.000 0.770 136 P CB -0.326 31.228 31.700 -0.244 0.000 0.836 137 P HA 0.113 nan 4.420 nan 0.000 0.272 137 P C 1.010 178.300 177.300 -0.016 0.000 1.254 137 P CA 0.581 63.628 63.100 -0.089 0.000 0.795 137 P CB 0.045 31.669 31.700 -0.126 0.000 1.022 138 G N -1.958 106.869 108.800 0.045 0.000 2.307 138 G HA2 0.003 3.963 3.960 0.000 0.000 0.210 138 G HA3 0.003 3.963 3.960 0.000 0.000 0.210 138 G C 0.222 175.142 174.900 0.033 0.000 1.005 138 G CA 0.261 45.372 45.100 0.018 0.000 0.634 138 G HN 0.881 nan 8.290 nan 0.000 0.496 139 A N -0.197 122.657 122.820 0.056 0.000 2.392 139 A HA 0.831 5.151 4.320 0.000 0.000 0.283 139 A C 0.343 177.933 177.584 0.010 0.000 1.197 139 A CA 0.484 52.536 52.037 0.024 0.000 0.895 139 A CB 0.640 19.641 19.000 0.001 0.000 1.400 139 A HN 0.687 nan 8.150 nan 0.000 0.461 140 Q N 0.732 120.509 119.800 -0.039 0.000 2.274 140 Q HA 0.208 4.548 4.340 0.000 0.000 0.280 140 Q C -2.086 173.799 176.000 -0.193 0.000 1.047 140 Q CA -1.432 54.313 55.803 -0.097 0.000 0.907 140 Q CB 0.160 28.854 28.738 -0.074 0.000 1.171 140 Q HN 0.339 nan 8.270 nan 0.000 0.381 141 P HA 0.098 nan 4.420 nan 0.000 0.267 141 P C -2.520 174.615 177.300 -0.276 0.000 1.209 141 P CA -1.024 61.676 63.100 -0.667 0.000 0.763 141 P CB -0.092 30.957 31.700 -1.086 0.000 0.816 142 P HA 0.004 nan 4.420 nan 0.000 0.263 142 P C 0.798 178.138 177.300 0.067 0.000 1.195 142 P CA 0.319 63.412 63.100 -0.012 0.000 0.762 142 P CB 0.157 31.892 31.700 0.059 0.000 0.799 143 T N -1.698 112.891 114.554 0.059 0.000 2.971 143 T HA 0.147 4.497 4.350 0.000 0.000 0.252 143 T C 0.660 175.465 174.700 0.175 0.000 1.022 143 T CA 0.027 62.194 62.100 0.112 0.000 0.980 143 T CB -0.082 68.805 68.868 0.033 0.000 1.044 143 T HN 0.476 nan 8.240 nan 0.000 0.501 144 S N 0.181 115.886 115.700 0.008 0.000 2.566 144 S HA 0.556 5.026 4.470 0.000 0.000 0.298 144 S C 0.748 174.861 174.600 -0.811 0.000 1.083 144 S CA -1.055 57.010 58.200 -0.226 0.000 0.978 144 S CB 2.738 65.838 63.200 -0.168 0.000 1.073 144 S HN 0.203 nan 8.310 nan 0.000 0.491 145 R N 1.107 120.779 120.500 -1.381 0.000 2.105 145 R HA -0.165 4.175 4.340 0.000 0.000 0.239 145 R C 2.034 177.966 176.300 -0.613 0.000 1.135 145 R CA 1.921 57.196 56.100 -1.375 0.000 0.967 145 R CB -0.438 29.373 30.300 -0.814 0.000 0.861 145 R HN 0.797 nan 8.270 nan 0.000 0.442 146 K N 0.768 120.926 120.400 -0.403 0.000 2.044 146 K HA -0.213 4.107 4.320 0.000 0.000 0.210 146 K C 1.708 178.183 176.600 -0.207 0.000 1.049 146 K CA 2.315 58.458 56.287 -0.241 0.000 0.927 146 K CB -0.017 32.380 32.500 -0.172 0.000 0.713 146 K HN 0.337 nan 8.250 nan 0.000 0.443 147 E N -0.602 119.474 120.200 -0.208 0.000 2.072 147 E HA -0.102 4.248 4.350 0.000 0.000 0.190 147 E C 2.016 178.533 176.600 -0.139 0.000 0.982 147 E CA 0.898 57.212 56.400 -0.143 0.000 0.803 147 E CB -0.164 29.472 29.700 -0.107 0.000 0.755 147 E HN 0.459 nan 8.360 nan 0.000 0.453 148 A N 1.965 124.673 122.820 -0.186 0.000 1.940 148 A HA -0.238 4.082 4.320 0.000 0.000 0.219 148 A C 2.238 179.722 177.584 -0.167 0.000 1.176 148 A CA 1.734 53.708 52.037 -0.106 0.000 0.631 148 A CB -0.747 18.241 19.000 -0.021 0.000 0.814 148 A HN 0.397 nan 8.150 nan 0.000 0.446 149 M N -0.326 119.100 119.600 -0.290 0.000 2.144 149 M HA -0.163 4.317 4.480 0.000 0.000 0.260 149 M C 1.578 177.741 176.300 -0.229 0.000 1.067 149 M CA 2.024 57.056 55.300 -0.447 0.000 1.095 149 M CB -0.526 31.889 32.600 -0.308 0.000 1.365 149 M HN 0.331 nan 8.290 nan 0.000 0.406 150 L N 0.637 121.801 121.223 -0.097 0.000 2.353 150 L HA 0.026 4.366 4.340 0.000 0.000 0.220 150 L C 1.629 178.522 176.870 0.038 0.000 1.133 150 L CA 0.415 55.248 54.840 -0.013 0.000 0.798 150 L CB -1.135 40.903 42.059 -0.035 0.000 0.922 150 L HN 0.513 nan 8.230 nan 0.000 0.445 151 G N -1.141 107.691 108.800 0.053 0.000 2.671 151 G HA2 0.292 4.252 3.960 0.000 0.000 0.275 151 G HA3 0.292 4.252 3.960 0.000 0.000 0.275 151 G C -0.535 174.482 174.900 0.196 0.000 1.368 151 G CA -0.368 44.773 45.100 0.067 0.000 1.044 151 G HN -0.105 nan 8.290 nan 0.000 0.543 152 T N 1.467 116.117 114.554 0.161 0.000 2.867 152 T HA 0.371 4.721 4.350 0.000 0.000 0.297 152 T C -0.102 174.772 174.700 0.292 0.000 0.989 152 T CA 0.589 62.818 62.100 0.214 0.000 1.159 152 T CB -0.338 68.711 68.868 0.302 0.000 0.928 152 T HN 0.707 nan 8.240 nan 0.000 0.538 153 H N -0.273 118.869 119.070 0.120 0.000 3.042 153 H HA 0.587 5.143 4.556 0.000 0.000 0.346 153 H C -1.995 173.399 175.328 0.109 0.000 1.294 153 H CA -1.032 55.087 56.048 0.119 0.000 1.141 153 H CB 0.659 30.481 29.762 0.100 0.000 1.872 153 H HN 0.319 nan 8.280 nan 0.000 0.541 154 V N 2.726 122.762 119.914 0.205 0.000 2.487 154 V HA 0.296 4.416 4.120 0.000 0.000 0.298 154 V C 0.277 176.514 176.094 0.239 0.000 1.028 154 V CA -0.660 61.730 62.300 0.151 0.000 0.860 154 V CB 1.585 33.485 31.823 0.129 0.000 0.991 154 V HN 0.592 nan 8.190 nan 0.000 0.427 155 I N 4.751 125.454 120.570 0.222 0.000 2.291 155 I HA 0.210 4.380 4.170 0.000 0.000 0.292 155 I C -0.540 175.731 176.117 0.257 0.000 1.064 155 I CA 0.009 61.445 61.300 0.228 0.000 1.269 155 I CB 0.518 38.627 38.000 0.183 0.000 1.418 155 I HN 0.690 nan 8.210 nan 0.000 0.485 156 W N 8.321 129.656 121.300 0.059 0.000 2.358 156 W HA 0.258 4.918 4.660 0.000 0.000 0.307 156 W C -0.347 176.180 176.519 0.012 0.000 1.203 156 W CA -0.955 56.416 57.345 0.043 0.000 1.279 156 W CB 0.504 29.994 29.460 0.050 0.000 1.264 156 W HN 0.385 nan 8.180 nan 0.000 0.474 157 D N 5.836 126.371 120.400 0.225 0.000 2.317 157 D HA 0.247 4.887 4.640 0.000 0.000 0.234 157 D C -0.150 176.061 176.300 -0.148 0.000 1.112 157 D CA -0.249 53.734 54.000 -0.028 0.000 0.840 157 D CB 0.758 41.582 40.800 0.040 0.000 1.078 157 D HN 0.358 nan 8.370 nan 0.000 0.486 158 L N 3.189 124.145 121.223 -0.444 0.000 2.456 158 L HA 0.585 4.925 4.340 0.000 0.000 0.272 158 L C 1.329 178.113 176.870 -0.142 0.000 1.189 158 L CA -0.017 54.561 54.840 -0.436 0.000 0.846 158 L CB 0.651 42.233 42.059 -0.796 0.000 1.111 158 L HN 0.587 nan 8.230 nan 0.000 0.475 159 G N 1.150 109.948 108.800 -0.003 0.000 2.364 159 G HA2 0.203 4.163 3.960 0.000 0.000 0.286 159 G HA3 0.203 4.163 3.960 0.000 0.000 0.286 159 G C 0.167 175.125 174.900 0.097 0.000 1.241 159 G CA -0.808 44.318 45.100 0.043 0.000 0.887 159 G HN 0.432 nan 8.290 nan 0.000 0.484 160 L N 0.376 121.650 121.223 0.085 0.000 2.042 160 L HA 0.009 4.349 4.340 0.000 0.000 0.210 160 L C 1.035 177.969 176.870 0.107 0.000 1.076 160 L CA 0.882 55.775 54.840 0.088 0.000 0.749 160 L CB -0.397 41.701 42.059 0.064 0.000 0.893 160 L HN 0.283 nan 8.230 nan 0.000 0.432 161 Q N 0.831 120.699 119.800 0.114 0.000 2.286 161 Q HA 0.029 4.369 4.340 0.000 0.000 0.265 161 Q C 1.277 177.397 176.000 0.202 0.000 1.080 161 Q CA 0.412 56.290 55.803 0.125 0.000 0.906 161 Q CB 1.100 29.903 28.738 0.108 0.000 1.227 161 Q HN 0.313 nan 8.270 nan 0.000 0.409 162 S N 0.732 116.554 115.700 0.203 0.000 2.489 162 S HA 0.048 4.518 4.470 0.000 0.000 0.228 162 S C 0.568 175.428 174.600 0.432 0.000 0.995 162 S CA -0.043 58.344 58.200 0.312 0.000 0.934 162 S CB 0.416 63.766 63.200 0.251 0.000 0.771 162 S HN 0.335 nan 8.310 nan 0.000 0.522 163 S N -0.065 115.784 115.700 0.248 0.000 2.566 163 S HA 0.683 5.153 4.470 0.000 0.000 0.298 163 S C -0.912 173.577 174.600 -0.185 0.000 1.083 163 S CA -0.811 57.434 58.200 0.075 0.000 0.978 163 S CB 1.652 64.844 63.200 -0.012 0.000 1.073 163 S HN 0.453 nan 8.310 nan 0.000 0.491 164 C N 2.004 120.941 119.300 -0.605 0.000 2.563 164 C HA 0.790 5.250 4.460 0.000 0.000 0.314 164 C C -0.386 174.404 174.990 -0.334 0.000 1.199 164 C CA -0.131 58.499 59.018 -0.647 0.000 1.564 164 C CB 0.982 27.916 27.740 -1.342 0.000 2.173 164 C HN 0.909 nan 8.230 nan 0.000 0.485 165 T N 5.932 120.384 114.554 -0.171 0.000 2.791 165 T HA 0.367 4.717 4.350 0.000 0.000 0.288 165 T C -0.441 174.264 174.700 0.009 0.000 0.999 165 T CA -0.095 61.960 62.100 -0.076 0.000 0.952 165 T CB 1.023 69.847 68.868 -0.074 0.000 0.938 165 T HN 0.760 nan 8.240 nan 0.000 0.444 166 M N 4.815 124.473 119.600 0.096 0.000 2.080 166 M HA 0.457 4.937 4.480 0.000 0.000 0.350 166 M C -1.027 175.364 176.300 0.152 0.000 1.173 166 M CA -0.625 54.762 55.300 0.146 0.000 1.052 166 M CB 0.498 33.232 32.600 0.223 0.000 1.577 166 M HN 0.279 nan 8.290 nan 0.000 0.455 167 V N 6.132 126.109 119.914 0.105 0.000 2.461 167 V HA 0.168 4.288 4.120 0.000 0.000 0.275 167 V C -0.092 176.058 176.094 0.094 0.000 1.047 167 V CA -0.585 61.771 62.300 0.093 0.000 0.955 167 V CB 1.183 33.044 31.823 0.062 0.000 0.988 167 V HN 0.630 nan 8.190 nan 0.000 0.471 168 V N 8.972 128.928 119.914 0.070 0.000 2.339 168 V HA 0.223 4.343 4.120 0.000 0.000 0.261 168 V C -1.963 174.106 176.094 -0.041 0.000 1.058 168 V CA -1.593 60.627 62.300 -0.133 0.000 0.897 168 V CB 0.828 32.515 31.823 -0.228 0.000 1.052 168 V HN 0.766 nan 8.190 nan 0.000 0.480 169 P HA -0.057 nan 4.420 nan 0.000 0.271 169 P C 0.043 177.449 177.300 0.177 0.000 1.216 169 P CA -0.416 62.758 63.100 0.122 0.000 0.776 169 P CB 0.574 32.350 31.700 0.126 0.000 0.881 170 W N 5.855 127.173 121.300 0.031 0.000 2.812 170 W HA 0.151 4.811 4.660 0.000 0.000 0.376 170 W C -1.307 175.217 176.519 0.009 0.000 1.309 170 W CA 0.039 57.388 57.345 0.007 0.000 1.479 170 W CB -0.297 29.132 29.460 -0.052 0.000 1.595 170 W HN 0.263 nan 8.180 nan 0.000 0.508 171 I N 6.356 126.706 120.570 -0.366 0.000 2.464 171 I HA 0.099 4.269 4.170 0.000 0.000 0.277 171 I C 0.044 175.781 176.117 -0.634 0.000 1.040 171 I CA -0.101 60.972 61.300 -0.379 0.000 1.153 171 I CB 1.160 39.122 38.000 -0.065 0.000 1.274 171 I HN 0.127 nan 8.210 nan 0.000 0.469 172 S N 3.456 118.610 115.700 -0.910 0.000 2.569 172 S HA 0.377 4.847 4.470 0.000 0.000 0.280 172 S C 0.632 174.957 174.600 -0.457 0.000 1.111 172 S CA -0.736 56.973 58.200 -0.819 0.000 0.887 172 S CB 1.373 63.749 63.200 -1.373 0.000 1.095 172 S HN 0.656 nan 8.310 nan 0.000 0.476 173 N N 1.805 120.301 118.700 -0.340 0.000 2.220 173 N HA -0.038 4.702 4.740 0.000 0.000 0.182 173 N C 0.875 176.295 175.510 -0.151 0.000 1.023 173 N CA 1.532 54.447 53.050 -0.225 0.000 0.856 173 N CB -1.485 36.856 38.487 -0.243 0.000 0.997 173 N HN 0.510 nan 8.380 nan 0.000 0.429 174 V N -0.771 119.050 119.914 -0.154 0.000 2.953 174 V HA 0.303 4.423 4.120 0.000 0.000 0.304 174 V C 1.795 177.924 176.094 0.058 0.000 1.073 174 V CA 0.019 62.298 62.300 -0.034 0.000 1.064 174 V CB 0.648 32.468 31.823 -0.006 0.000 1.047 174 V HN 0.424 nan 8.190 nan 0.000 0.478 175 T N -1.210 113.404 114.554 0.099 0.000 2.995 175 T HA 0.090 4.440 4.350 0.000 0.000 0.269 175 T C 0.186 174.891 174.700 0.008 0.000 1.091 175 T CA 0.969 63.143 62.100 0.122 0.000 1.128 175 T CB -0.440 68.493 68.868 0.109 0.000 0.891 175 T HN 0.677 nan 8.240 nan 0.000 0.492 176 Y N 0.649 120.924 120.300 -0.041 0.000 2.396 176 Y HA 0.555 5.105 4.550 0.000 0.000 0.332 176 Y C 0.229 176.009 175.900 -0.201 0.000 1.034 176 Y CA -1.385 56.608 58.100 -0.179 0.000 1.057 176 Y CB 1.738 40.059 38.460 -0.231 0.000 1.220 176 Y HN -0.091 nan 8.280 nan 0.000 0.440 177 R N 1.800 122.168 120.500 -0.220 0.000 2.549 177 R HA 0.395 4.735 4.340 0.000 0.000 0.267 177 R C -0.571 175.701 176.300 -0.046 0.000 1.045 177 R CA -0.924 55.029 56.100 -0.245 0.000 1.115 177 R CB 0.902 30.905 30.300 -0.495 0.000 1.121 177 R HN 0.644 nan 8.270 nan 0.000 0.543 178 Q N 0.046 119.937 119.800 0.152 0.000 2.306 178 Q HA 0.064 4.404 4.340 0.000 0.000 0.241 178 Q C 0.991 177.283 176.000 0.486 0.000 0.948 178 Q CA -0.024 55.971 55.803 0.321 0.000 0.886 178 Q CB 1.388 30.269 28.738 0.239 0.000 1.227 178 Q HN 0.740 nan 8.270 nan 0.000 0.457 179 T N -3.011 111.825 114.554 0.470 0.000 2.985 179 T HA -0.063 4.287 4.350 0.000 0.000 0.266 179 T C 1.088 175.972 174.700 0.307 0.000 1.076 179 T CA 0.752 63.112 62.100 0.434 0.000 1.135 179 T CB -0.286 68.780 68.868 0.331 0.000 0.890 179 T HN 0.713 nan 8.240 nan 0.000 0.480 180 T N 0.505 115.188 114.554 0.215 0.000 2.828 180 T HA 0.371 4.721 4.350 0.000 0.000 0.290 180 T C -0.039 174.589 174.700 -0.120 0.000 1.019 180 T CA -0.894 61.244 62.100 0.064 0.000 1.031 180 T CB 0.681 69.537 68.868 -0.020 0.000 1.001 180 T HN 0.141 nan 8.240 nan 0.000 0.531 181 Q N 0.748 120.150 119.800 -0.664 0.000 2.274 181 Q HA 0.314 4.654 4.340 0.000 0.000 0.280 181 Q C -1.066 174.787 176.000 -0.246 0.000 1.047 181 Q CA 0.704 56.148 55.803 -0.598 0.000 0.907 181 Q CB 0.142 28.162 28.738 -1.195 0.000 1.171 181 Q HN 0.882 nan 8.270 nan 0.000 0.381 182 D N 1.166 121.517 120.400 -0.082 0.000 2.688 182 D HA 0.215 4.855 4.640 0.000 0.000 0.210 182 D C -0.130 176.203 176.300 0.055 0.000 1.333 182 D CA -0.156 53.848 54.000 0.005 0.000 0.920 182 D CB 1.013 41.847 40.800 0.057 0.000 1.554 182 D HN 0.444 nan 8.370 nan 0.000 0.579 183 S N 2.140 117.878 115.700 0.065 0.000 2.383 183 S HA -0.149 4.321 4.470 0.000 0.000 0.229 183 S C 1.608 176.256 174.600 0.080 0.000 1.030 183 S CA 0.552 58.793 58.200 0.069 0.000 1.002 183 S CB -0.246 62.997 63.200 0.072 0.000 0.829 183 S HN 0.619 nan 8.310 nan 0.000 0.467 184 F N 2.799 122.742 119.950 -0.012 0.000 2.202 184 F HA -0.128 4.399 4.527 0.000 0.000 0.301 184 F C 2.032 177.815 175.800 -0.029 0.000 1.082 184 F CA 1.521 59.509 58.000 -0.020 0.000 1.313 184 F CB -0.162 38.827 39.000 -0.018 0.000 1.024 184 F HN 0.250 nan 8.300 nan 0.000 0.495 185 T N -1.658 112.947 114.554 0.086 0.000 3.293 185 T HA 0.169 4.519 4.350 0.000 0.000 0.276 185 T C 0.072 174.776 174.700 0.006 0.000 1.003 185 T CA -0.633 61.468 62.100 0.002 0.000 0.916 185 T CB -0.822 68.100 68.868 0.090 0.000 1.134 185 T HN 0.441 nan 8.240 nan 0.000 0.530 186 E N 0.348 120.539 120.200 -0.016 0.000 2.398 186 E HA 0.366 4.716 4.350 0.000 0.000 0.263 186 E C 0.903 177.494 176.600 -0.015 0.000 1.046 186 E CA -0.390 56.011 56.400 0.002 0.000 0.908 186 E CB 0.693 30.373 29.700 -0.033 0.000 0.963 186 E HN 0.246 nan 8.360 nan 0.000 0.431 187 G N 1.873 110.708 108.800 0.059 0.000 3.020 187 G HA2 0.436 4.396 3.960 0.000 0.000 0.217 187 G HA3 0.436 4.396 3.960 0.000 0.000 0.217 187 G C 0.711 175.655 174.900 0.074 0.000 1.144 187 G CA 0.248 45.422 45.100 0.123 0.000 0.760 187 G HN 1.029 nan 8.290 nan 0.000 0.548 188 G N -0.804 107.866 108.800 -0.217 0.000 2.526 188 G HA2 -0.011 3.949 3.960 0.000 0.000 0.250 188 G HA3 -0.011 3.949 3.960 0.000 0.000 0.250 188 G C -1.118 173.409 174.900 -0.622 0.000 1.289 188 G CA -0.760 44.043 45.100 -0.495 0.000 0.947 188 G HN 0.413 nan 8.290 nan 0.000 0.517 189 Y N -0.765 119.590 120.300 0.093 0.000 2.391 189 Y HA 0.735 5.285 4.550 0.000 0.000 0.341 189 Y C 0.618 176.594 175.900 0.126 0.000 0.965 189 Y CA -0.891 57.266 58.100 0.094 0.000 1.067 189 Y CB 1.780 40.259 38.460 0.031 0.000 1.199 189 Y HN 0.575 nan 8.280 nan 0.000 0.450 190 I N 3.510 124.219 120.570 0.232 0.000 2.377 190 I HA 0.569 4.739 4.170 0.000 0.000 0.293 190 I C -0.385 175.765 176.117 0.055 0.000 0.987 190 I CA -0.234 61.132 61.300 0.110 0.000 1.185 190 I CB 1.396 39.333 38.000 -0.106 0.000 1.341 190 I HN 0.724 nan 8.210 nan 0.000 0.455 191 S N 6.691 122.416 115.700 0.042 0.000 2.564 191 S HA 0.752 5.222 4.470 0.000 0.000 0.274 191 S C -0.846 173.687 174.600 -0.112 0.000 1.124 191 S CA -0.920 57.253 58.200 -0.045 0.000 0.869 191 S CB 2.209 65.442 63.200 0.055 0.000 1.105 191 S HN 0.615 nan 8.310 nan 0.000 0.472 192 M N 2.263 121.643 119.600 -0.366 0.000 2.395 192 M HA 0.719 5.199 4.480 0.000 0.000 0.307 192 M C -2.281 173.591 176.300 -0.712 0.000 1.091 192 M CA -0.594 54.479 55.300 -0.378 0.000 0.919 192 M CB 1.424 33.786 32.600 -0.397 0.000 1.662 192 M HN 0.834 nan 8.290 nan 0.000 0.440 193 F N 1.598 121.446 119.950 -0.170 0.000 2.613 193 F HA 0.487 5.014 4.527 0.000 0.000 0.314 193 F C -1.180 174.502 175.800 -0.197 0.000 1.075 193 F CA -0.589 57.317 58.000 -0.156 0.000 0.945 193 F CB 1.527 40.490 39.000 -0.061 0.000 1.310 193 F HN 0.368 nan 8.300 nan 0.000 0.467 194 Y N 1.280 121.673 120.300 0.156 0.000 2.402 194 Y HA 0.167 4.717 4.550 0.000 0.000 0.333 194 Y C 1.278 177.218 175.900 0.066 0.000 1.076 194 Y CA 0.020 58.157 58.100 0.062 0.000 1.299 194 Y CB 1.019 39.494 38.460 0.025 0.000 1.197 194 Y HN 0.584 nan 8.280 nan 0.000 0.517 195 Q N 1.770 121.672 119.800 0.170 0.000 2.163 195 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 195 Q C 1.151 177.196 176.000 0.076 0.000 0.954 195 Q CA 1.946 57.809 55.803 0.100 0.000 0.851 195 Q CB 0.245 29.027 28.738 0.075 0.000 0.928 195 Q HN 0.911 nan 8.270 nan 0.000 0.459 196 T N -2.557 112.042 114.554 0.074 0.000 2.638 196 T HA 0.487 4.837 4.350 0.000 0.000 0.169 196 T C -0.189 174.518 174.700 0.011 0.000 0.790 196 T CA -0.115 62.002 62.100 0.027 0.000 1.151 196 T CB 0.286 69.152 68.868 -0.005 0.000 2.581 196 T HN 0.354 nan 8.240 nan 0.000 0.391 197 R N -0.672 119.804 120.500 -0.040 0.000 2.741 197 R HA 0.632 4.973 4.340 0.000 0.000 0.276 197 R C -2.010 174.215 176.300 -0.126 0.000 1.028 197 R CA -0.988 55.014 56.100 -0.164 0.000 0.865 197 R CB 0.149 30.315 30.300 -0.224 0.000 1.268 197 R HN 0.273 nan 8.270 nan 0.000 0.475 198 I N 1.745 122.218 120.570 -0.163 0.000 2.533 198 I HA 0.164 4.334 4.170 0.000 0.000 0.284 198 I C -0.455 175.620 176.117 -0.070 0.000 1.109 198 I CA -0.087 61.169 61.300 -0.074 0.000 1.412 198 I CB 1.445 39.455 38.000 0.017 0.000 1.396 198 I HN 0.382 nan 8.210 nan 0.000 0.543 199 V N 7.605 127.489 119.914 -0.051 0.000 2.444 199 V HA 0.579 4.699 4.120 0.000 0.000 0.294 199 V C -0.152 175.938 176.094 -0.007 0.000 1.022 199 V CA -0.781 61.498 62.300 -0.035 0.000 0.850 199 V CB 1.735 33.534 31.823 -0.040 0.000 0.992 199 V HN 0.526 nan 8.190 nan 0.000 0.426 200 V N 3.397 123.313 119.914 0.003 0.000 2.919 200 V HA 0.831 4.951 4.120 0.000 0.000 0.316 200 V C -2.348 173.751 176.094 0.008 0.000 1.077 200 V CA -1.965 60.345 62.300 0.018 0.000 0.977 200 V CB 1.520 33.361 31.823 0.029 0.000 1.039 200 V HN 0.697 nan 8.190 nan 0.000 0.441 201 P HA 0.490 nan 4.420 nan 0.000 0.282 201 P C -0.322 176.982 177.300 0.007 0.000 1.287 201 P CA -0.791 62.314 63.100 0.007 0.000 0.792 201 P CB 0.499 32.205 31.700 0.010 0.000 1.163 202 L N -0.636 120.589 121.223 0.005 0.000 2.476 202 L HA 0.051 4.391 4.340 0.000 0.000 0.264 202 L C 0.938 177.812 176.870 0.006 0.000 1.224 202 L CA -0.003 54.840 54.840 0.004 0.000 0.821 202 L CB -0.475 41.586 42.059 0.002 0.000 1.101 202 L HN 0.509 nan 8.230 nan 0.000 0.488 203 S N -1.295 114.409 115.700 0.006 0.000 3.358 203 S HA -0.174 4.296 4.470 0.000 0.000 0.309 203 S C 0.144 174.749 174.600 0.009 0.000 1.247 203 S CA 1.198 59.401 58.200 0.006 0.000 0.961 203 S CB -1.709 61.495 63.200 0.006 0.000 1.074 203 S HN 0.836 nan 8.310 nan 0.000 0.625 204 T N 2.719 117.279 114.554 0.010 0.000 2.841 204 T HA 0.549 4.899 4.350 0.000 0.000 0.283 204 T C -2.727 171.981 174.700 0.014 0.000 1.000 204 T CA -1.462 60.647 62.100 0.015 0.000 0.977 204 T CB 1.680 70.561 68.868 0.021 0.000 0.979 204 T HN -0.121 nan 8.240 nan 0.000 0.446 205 P HA 0.188 nan 4.420 nan 0.000 0.263 205 P C 0.178 177.489 177.300 0.019 0.000 1.195 205 P CA -0.143 62.963 63.100 0.011 0.000 0.762 205 P CB 0.579 32.281 31.700 0.003 0.000 0.799 206 K N 0.312 120.721 120.400 0.016 0.000 2.525 206 K HA 0.123 4.443 4.320 0.000 0.000 0.192 206 K C 0.606 177.222 176.600 0.027 0.000 1.029 206 K CA 0.445 56.743 56.287 0.018 0.000 1.029 206 K CB 0.251 32.755 32.500 0.006 0.000 0.814 206 K HN 0.282 nan 8.250 nan 0.000 0.503 207 S N 0.601 116.317 115.700 0.026 0.000 2.541 207 S HA 0.658 5.128 4.470 0.000 0.000 0.280 207 S C -1.167 173.443 174.600 0.018 0.000 1.112 207 S CA -0.911 57.308 58.200 0.032 0.000 0.925 207 S CB 1.148 64.362 63.200 0.023 0.000 1.067 207 S HN 0.165 nan 8.310 nan 0.000 0.479 208 M N 0.753 120.365 119.600 0.022 0.000 2.833 208 M HA 0.592 5.072 4.480 0.000 0.000 0.270 208 M C -1.401 174.887 176.300 -0.020 0.000 1.209 208 M CA -0.618 54.659 55.300 -0.038 0.000 0.826 208 M CB 0.710 33.222 32.600 -0.146 0.000 1.657 208 M HN 0.351 nan 8.290 nan 0.000 0.492 209 S N 1.504 117.171 115.700 -0.056 0.000 2.585 209 S HA 0.773 5.243 4.470 0.000 0.000 0.277 209 S C -0.456 174.159 174.600 0.025 0.000 1.241 209 S CA -0.762 57.440 58.200 0.002 0.000 1.041 209 S CB 1.169 64.378 63.200 0.015 0.000 0.987 209 S HN 0.707 nan 8.310 nan 0.000 0.512 210 M N 3.946 123.622 119.600 0.127 0.000 2.243 210 M HA 0.489 4.969 4.480 0.000 0.000 0.324 210 M C -1.854 174.587 176.300 0.235 0.000 1.031 210 M CA -0.614 54.835 55.300 0.248 0.000 0.949 210 M CB 0.510 33.301 32.600 0.318 0.000 1.615 210 M HN 0.532 nan 8.290 nan 0.000 0.430 211 L N 3.856 125.233 121.223 0.257 0.000 2.334 211 L HA 0.850 5.190 4.340 0.000 0.000 0.275 211 L C 0.384 177.369 176.870 0.191 0.000 1.036 211 L CA -0.847 54.085 54.840 0.153 0.000 0.807 211 L CB 1.658 43.773 42.059 0.093 0.000 1.231 211 L HN 0.841 nan 8.230 nan 0.000 0.438 212 G N 1.206 109.982 108.800 -0.040 0.000 2.524 212 G HA2 0.744 4.704 3.960 0.000 0.000 0.310 212 G HA3 0.744 4.704 3.960 0.000 0.000 0.310 212 G C -1.564 173.028 174.900 -0.513 0.000 1.279 212 G CA -0.279 44.739 45.100 -0.136 0.000 0.974 212 G HN 0.261 nan 8.290 nan 0.000 0.484 213 F N 0.092 119.870 119.950 -0.287 0.000 2.576 213 F HA 0.698 5.225 4.527 0.000 0.000 0.313 213 F C -0.080 175.520 175.800 -0.333 0.000 1.078 213 F CA -1.052 56.807 58.000 -0.236 0.000 0.921 213 F CB 2.665 41.536 39.000 -0.215 0.000 1.232 213 F HN 0.402 nan 8.300 nan 0.000 0.459 214 V N 2.122 121.938 119.914 -0.163 0.000 2.789 214 V HA 0.883 5.003 4.120 0.000 0.000 0.311 214 V C -1.178 174.722 176.094 -0.323 0.000 1.073 214 V CA -0.277 61.764 62.300 -0.431 0.000 0.921 214 V CB 2.110 33.567 31.823 -0.611 0.000 1.009 214 V HN 0.924 nan 8.190 nan 0.000 0.426 215 S N 4.522 119.988 115.700 -0.389 0.000 2.570 215 S HA 0.888 5.358 4.470 0.000 0.000 0.270 215 S C -0.541 173.840 174.600 -0.364 0.000 1.149 215 S CA -0.262 57.744 58.200 -0.323 0.000 0.837 215 S CB 1.545 64.611 63.200 -0.223 0.000 1.124 215 S HN 1.741 nan 8.310 nan 0.000 0.465 216 A N 0.628 123.210 122.820 -0.397 0.000 2.354 216 A HA 0.619 4.939 4.320 0.000 0.000 0.269 216 A C 0.414 177.889 177.584 -0.181 0.000 1.109 216 A CA -0.552 51.230 52.037 -0.425 0.000 0.800 216 A CB -0.416 18.157 19.000 -0.713 0.000 1.045 216 A HN 1.008 nan 8.150 nan 0.000 0.489 217 C N 0.884 120.155 119.300 -0.049 0.000 2.580 217 C HA 0.152 4.612 4.460 0.000 0.000 0.371 217 C C 2.202 177.209 174.990 0.029 0.000 1.308 217 C CA 0.116 59.136 59.018 0.002 0.000 2.428 217 C CB 0.097 27.865 27.740 0.047 0.000 2.529 217 C HN 1.054 nan 8.230 nan 0.000 0.657 218 N N 0.615 119.321 118.700 0.010 0.000 2.635 218 N HA -0.155 4.585 4.740 0.000 0.000 0.191 218 N C 0.474 175.993 175.510 0.014 0.000 1.155 218 N CA 1.083 54.138 53.050 0.008 0.000 0.927 218 N CB -0.245 38.238 38.487 -0.007 0.000 0.976 218 N HN 0.823 nan 8.380 nan 0.000 0.448 219 D N -0.522 119.892 120.400 0.023 0.000 2.339 219 D HA -0.056 4.584 4.640 0.000 0.000 0.217 219 D C -0.097 176.171 176.300 -0.054 0.000 1.050 219 D CA -0.476 53.506 54.000 -0.030 0.000 0.856 219 D CB -0.493 40.276 40.800 -0.053 0.000 0.922 219 D HN 0.193 nan 8.370 nan 0.000 0.518 220 F N 2.416 122.292 119.950 -0.124 0.000 2.456 220 F HA 0.359 4.886 4.527 0.000 0.000 0.358 220 F C 0.504 176.232 175.800 -0.120 0.000 1.095 220 F CA -0.301 57.623 58.000 -0.127 0.000 1.216 220 F CB 0.893 39.855 39.000 -0.063 0.000 1.125 220 F HN -0.031 nan 8.300 nan 0.000 0.549 221 S N 4.756 120.347 115.700 -0.181 0.000 2.651 221 S HA 0.874 5.344 4.470 0.000 0.000 0.279 221 S C -1.006 173.593 174.600 -0.002 0.000 1.148 221 S CA -0.503 57.679 58.200 -0.029 0.000 0.837 221 S CB 1.498 64.665 63.200 -0.054 0.000 1.138 221 S HN 0.937 nan 8.310 nan 0.000 0.478 222 V N -1.232 118.706 119.914 0.039 0.000 3.040 222 V HA 0.991 5.111 4.120 0.000 0.000 0.312 222 V C -0.700 175.344 176.094 -0.083 0.000 1.115 222 V CA -1.117 61.200 62.300 0.028 0.000 0.998 222 V CB 1.443 33.127 31.823 -0.231 0.000 1.042 222 V HN 1.455 nan 8.190 nan 0.000 0.433 223 R N 2.283 122.789 120.500 0.010 0.000 2.766 223 R HA 0.755 5.095 4.340 0.000 0.000 0.270 223 R C -0.833 175.533 176.300 0.109 0.000 1.035 223 R CA -1.011 55.099 56.100 0.016 0.000 0.911 223 R CB 1.439 31.616 30.300 -0.205 0.000 1.243 223 R HN 1.126 nan 8.270 nan 0.000 0.460 224 L N 1.452 122.703 121.223 0.046 0.000 3.423 224 L HA -0.172 4.168 4.340 0.000 0.000 0.671 224 L C -0.811 176.053 176.870 -0.009 0.000 1.083 224 L CA -0.163 54.647 54.840 -0.050 0.000 1.201 224 L CB -0.291 41.586 42.059 -0.304 0.000 1.578 224 L HN 0.670 nan 8.230 nan 0.000 0.839 225 L N 5.457 126.653 121.223 -0.046 0.000 2.525 225 L HA 0.280 4.620 4.340 0.000 0.000 0.278 225 L C 0.681 177.422 176.870 -0.216 0.000 1.218 225 L CA 1.093 55.732 54.840 -0.334 0.000 0.878 225 L CB 0.486 42.389 42.059 -0.260 0.000 1.127 225 L HN 0.602 nan 8.230 nan 0.000 0.492 226 R N 2.193 122.558 120.500 -0.225 0.000 2.734 226 R HA 0.519 4.859 4.340 0.000 0.000 0.271 226 R C -1.347 174.922 176.300 -0.053 0.000 1.021 226 R CA -1.002 55.032 56.100 -0.110 0.000 0.893 226 R CB 0.763 31.010 30.300 -0.089 0.000 1.244 226 R HN 0.445 nan 8.270 nan 0.000 0.464 227 D N 1.046 121.424 120.400 -0.036 0.000 2.345 227 D HA 0.085 4.725 4.640 0.000 0.000 0.247 227 D C -0.473 175.743 176.300 -0.139 0.000 1.108 227 D CA 0.375 54.360 54.000 -0.025 0.000 0.894 227 D CB 1.886 42.683 40.800 -0.005 0.000 1.203 227 D HN 0.394 nan 8.370 nan 0.000 0.430 228 T N -0.111 114.257 114.554 -0.310 0.000 2.899 228 T HA 0.113 4.463 4.350 0.000 0.000 0.295 228 T C 1.526 176.133 174.700 -0.154 0.000 1.033 228 T CA -0.370 61.474 62.100 -0.426 0.000 1.084 228 T CB 0.666 69.009 68.868 -0.876 0.000 0.979 228 T HN 0.436 nan 8.240 nan 0.000 0.532 229 T N 0.671 115.198 114.554 -0.046 0.000 3.113 229 T HA 0.051 4.401 4.350 0.000 0.000 0.256 229 T C 1.295 176.079 174.700 0.141 0.000 1.131 229 T CA 0.640 62.781 62.100 0.069 0.000 1.074 229 T CB -0.404 68.529 68.868 0.108 0.000 0.944 229 T HN 0.817 nan 8.240 nan 0.000 0.516 230 H N -0.220 118.785 119.070 -0.108 0.000 2.556 230 H HA 0.426 4.982 4.556 0.000 0.000 0.268 230 H C -0.288 175.038 175.328 -0.003 0.000 0.996 230 H CA -0.196 55.826 56.048 -0.044 0.000 1.157 230 H CB 0.187 29.896 29.762 -0.088 0.000 1.355 230 H HN 0.306 nan 8.280 nan 0.000 0.597 231 I N 0.375 120.999 120.570 0.091 0.000 2.752 231 I HA 0.198 4.368 4.170 0.000 0.000 0.295 231 I C -0.629 175.515 176.117 0.045 0.000 1.219 231 I CA -0.447 60.894 61.300 0.068 0.000 1.030 231 I CB 1.936 39.987 38.000 0.084 0.000 1.259 231 I HN 0.038 nan 8.210 nan 0.000 0.423 232 S N 5.235 120.956 115.700 0.036 0.000 2.790 232 S HA 0.772 5.242 4.470 0.000 0.000 0.292 232 S C -1.360 173.254 174.600 0.023 0.000 1.197 232 S CA -0.619 57.597 58.200 0.027 0.000 0.851 232 S CB 1.745 64.957 63.200 0.021 0.000 1.217 232 S HN 0.807 nan 8.310 nan 0.000 0.526 233 Q N 0.536 120.347 119.800 0.019 0.000 2.313 233 Q HA 0.487 4.827 4.340 0.000 0.000 0.255 233 Q C -1.533 174.474 176.000 0.013 0.000 0.944 233 Q CA -0.342 55.471 55.803 0.016 0.000 0.881 233 Q CB 2.048 30.797 28.738 0.018 0.000 1.375 233 Q HN 0.807 nan 8.270 nan 0.000 0.422 234 S N 1.666 117.372 115.700 0.010 0.000 2.579 234 S HA 0.504 4.974 4.470 0.000 0.000 0.275 234 S C 0.335 174.940 174.600 0.008 0.000 1.345 234 S CA 0.090 58.295 58.200 0.008 0.000 1.031 234 S CB 1.069 64.273 63.200 0.007 0.000 0.892 234 S HN 0.739 nan 8.310 nan 0.000 0.529 235 A N 0.000 122.824 122.820 0.007 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.041 52.037 0.007 0.000 0.836 235 A CB 0.000 19.004 19.000 0.006 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486