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 1vba_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 -0.002 0.000 0.502 2 L N 3.959 125.181 121.223 -0.002 0.000 2.562 2 L HA 0.476 4.817 4.340 0.000 0.000 0.271 2 L C -1.724 175.144 176.870 -0.002 0.000 1.167 2 L CA -1.299 53.539 54.840 -0.002 0.000 0.917 2 L CB 0.060 42.118 42.059 -0.002 0.000 1.187 2 L HN 0.270 nan 8.230 nan 0.000 0.482 3 P HA 0.156 nan 4.420 nan 0.000 0.265 3 P C -1.097 176.202 177.300 -0.002 0.000 1.222 3 P CA -0.039 63.060 63.100 -0.002 0.000 0.767 3 P CB 0.468 32.167 31.700 -0.001 0.000 0.801 4 V N 1.931 121.843 119.914 -0.002 0.000 2.960 4 V HA 0.680 4.800 4.120 0.000 0.000 0.315 4 V C -0.797 175.295 176.094 -0.002 0.000 1.087 4 V CA -1.199 61.099 62.300 -0.003 0.000 0.982 4 V CB 2.284 34.104 31.823 -0.004 0.000 1.039 4 V HN 0.334 nan 8.190 nan 0.000 0.437 5 L N 2.631 123.853 121.223 -0.002 0.000 2.372 5 L HA 0.572 4.912 4.340 0.000 0.000 0.274 5 L C -0.308 176.561 176.870 -0.002 0.000 0.988 5 L CA -0.402 54.437 54.840 -0.001 0.000 0.833 5 L CB 1.597 43.656 42.059 -0.000 0.000 1.236 5 L HN 0.803 nan 8.230 nan 0.000 0.410 6 N N 3.334 122.033 118.700 -0.002 0.000 2.452 6 N HA 0.097 4.837 4.740 0.000 0.000 0.266 6 N C -0.169 175.341 175.510 0.000 0.000 1.209 6 N CA 0.166 53.215 53.050 -0.002 0.000 0.929 6 N CB 1.045 39.530 38.487 -0.003 0.000 1.063 6 N HN 0.668 nan 8.380 nan 0.000 0.472 7 T N -0.478 114.076 114.554 0.001 0.000 2.874 7 T HA 0.389 4.739 4.350 0.000 0.000 0.281 7 T C -2.388 172.315 174.700 0.006 0.000 0.994 7 T CA -1.683 60.419 62.100 0.004 0.000 1.015 7 T CB 0.905 69.777 68.868 0.006 0.000 1.028 7 T HN 0.207 nan 8.240 nan 0.000 0.523 8 P HA 0.261 nan 4.420 nan 0.000 0.267 8 P C 1.192 178.499 177.300 0.012 0.000 1.201 8 P CA 1.035 64.140 63.100 0.009 0.000 0.775 8 P CB -0.121 31.583 31.700 0.008 0.000 0.854 9 G N 0.778 109.587 108.800 0.015 0.000 2.268 9 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 9 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 9 G C 0.452 175.366 174.900 0.023 0.000 1.010 9 G CA 0.171 45.284 45.100 0.022 0.000 0.618 9 G HN 0.674 nan 8.290 nan 0.000 0.516 10 S N 1.606 117.314 115.700 0.013 0.000 2.626 10 S HA 0.314 4.784 4.470 0.000 0.000 0.303 10 S C 1.253 175.860 174.600 0.011 0.000 1.256 10 S CA 0.805 59.009 58.200 0.006 0.000 1.069 10 S CB 0.162 63.362 63.200 0.001 0.000 0.807 10 S HN 0.688 nan 8.310 nan 0.000 0.500 11 N N 0.149 118.854 118.700 0.009 0.000 2.828 11 N HA -0.179 4.561 4.740 0.000 0.000 0.248 11 N C 0.182 175.718 175.510 0.043 0.000 1.044 11 N CA 1.220 54.279 53.050 0.016 0.000 0.851 11 N CB -0.948 37.545 38.487 0.011 0.000 1.136 11 N HN 0.927 nan 8.380 nan 0.000 0.572 12 Q N -0.033 119.802 119.800 0.057 0.000 2.318 12 Q HA 0.323 4.663 4.340 0.000 0.000 0.222 12 Q C -0.795 175.308 176.000 0.172 0.000 1.003 12 Q CA -0.359 55.497 55.803 0.088 0.000 0.936 12 Q CB 0.905 29.679 28.738 0.060 0.000 1.204 12 Q HN 0.227 nan 8.270 nan 0.000 0.524 13 Y N 1.816 122.124 120.300 0.014 0.000 2.363 13 Y HA 0.388 4.938 4.550 0.000 0.000 0.325 13 Y C -1.953 173.960 175.900 0.021 0.000 0.984 13 Y CA -1.930 56.182 58.100 0.020 0.000 1.248 13 Y CB 1.121 39.589 38.460 0.013 0.000 1.116 13 Y HN 0.665 nan 8.280 nan 0.000 0.470 14 L N 6.429 127.633 121.223 -0.032 0.000 2.255 14 L HA 0.382 4.722 4.340 0.000 0.000 0.289 14 L C 1.082 177.784 176.870 -0.280 0.000 1.046 14 L CA 0.493 55.217 54.840 -0.193 0.000 0.816 14 L CB 1.040 43.077 42.059 -0.037 0.000 1.197 14 L HN 0.809 nan 8.230 nan 0.000 0.427 15 T N 1.562 115.821 114.554 -0.492 0.000 2.714 15 T HA -0.225 4.125 4.350 0.000 0.000 0.268 15 T C 1.593 176.246 174.700 -0.078 0.000 1.036 15 T CA 2.145 64.073 62.100 -0.286 0.000 1.148 15 T CB -0.039 68.673 68.868 -0.260 0.000 0.856 15 T HN 0.688 nan 8.240 nan 0.000 0.462 16 S N 1.106 116.758 115.700 -0.080 0.000 2.650 16 S HA -0.003 4.467 4.470 0.000 0.000 0.219 16 S C 0.470 175.053 174.600 -0.029 0.000 0.960 16 S CA -0.270 57.903 58.200 -0.045 0.000 0.925 16 S CB -0.414 62.754 63.200 -0.053 0.000 0.775 16 S HN 0.637 nan 8.310 nan 0.000 0.525 17 D N 1.017 121.415 120.400 -0.004 0.000 2.423 17 D HA 0.178 4.818 4.640 0.000 0.000 0.255 17 D C -0.367 175.890 176.300 -0.072 0.000 1.174 17 D CA -0.549 53.435 54.000 -0.027 0.000 1.008 17 D CB 0.293 41.127 40.800 0.057 0.000 1.101 17 D HN 0.120 nan 8.370 nan 0.000 0.516 18 N N -0.338 118.220 118.700 -0.238 0.000 2.727 18 N HA 0.207 4.947 4.740 0.000 0.000 0.252 18 N C -1.967 173.335 175.510 -0.346 0.000 1.283 18 N CA -0.342 52.577 53.050 -0.218 0.000 0.782 18 N CB -0.090 38.301 38.487 -0.159 0.000 1.199 18 N HN 0.407 nan 8.380 nan 0.000 0.520 19 H N -0.483 118.602 119.070 0.025 0.000 2.797 19 H HA 0.389 4.945 4.556 0.000 0.000 0.372 19 H C -0.305 175.028 175.328 0.008 0.000 1.168 19 H CA -0.798 55.260 56.048 0.017 0.000 1.163 19 H CB 1.596 31.370 29.762 0.020 0.000 1.778 19 H HN 0.249 nan 8.280 nan 0.000 0.551 20 Q N 0.905 120.797 119.800 0.153 0.000 2.454 20 Q HA 0.376 4.716 4.340 0.000 0.000 0.247 20 Q C -0.517 175.513 176.000 0.049 0.000 1.028 20 Q CA -0.149 55.698 55.803 0.073 0.000 0.910 20 Q CB 1.068 29.838 28.738 0.053 0.000 1.276 20 Q HN 0.704 nan 8.270 nan 0.000 0.489 21 S N -0.251 115.462 115.700 0.021 0.000 2.565 21 S HA 0.599 5.069 4.470 0.000 0.000 0.269 21 S C -2.762 171.834 174.600 -0.007 0.000 1.153 21 S CA -1.431 56.769 58.200 0.001 0.000 0.835 21 S CB 0.574 63.770 63.200 -0.007 0.000 1.122 21 S HN 0.448 nan 8.310 nan 0.000 0.462 22 P HA 0.249 nan 4.420 nan 0.000 0.266 22 P C -0.543 176.748 177.300 -0.015 0.000 1.195 22 P CA -0.319 62.773 63.100 -0.013 0.000 0.768 22 P CB -0.036 31.654 31.700 -0.017 0.000 0.838 23 C N 2.632 121.926 119.300 -0.011 0.000 2.373 23 C HA 0.507 4.967 4.460 0.000 0.000 0.354 23 C C 1.722 176.701 174.990 -0.019 0.000 1.249 23 C CA 0.090 59.098 59.018 -0.016 0.000 1.784 23 C CB -1.061 26.675 27.740 -0.006 0.000 2.408 23 C HN 0.748 nan 8.230 nan 0.000 0.542 24 A N 5.323 128.123 122.820 -0.033 0.000 2.168 24 A HA 0.202 4.522 4.320 0.000 0.000 0.215 24 A C 0.817 178.383 177.584 -0.030 0.000 1.152 24 A CA 0.945 52.963 52.037 -0.032 0.000 0.716 24 A CB -0.200 18.774 19.000 -0.043 0.000 0.794 24 A HN 0.858 nan 8.150 nan 0.000 0.465 25 I N 1.441 121.988 120.570 -0.037 0.000 2.698 25 I HA 0.217 4.387 4.170 0.000 0.000 0.276 25 I C -2.634 173.510 176.117 0.045 0.000 1.166 25 I CA -1.921 59.373 61.300 -0.010 0.000 1.101 25 I CB 1.424 39.368 38.000 -0.093 0.000 1.305 25 I HN -0.006 nan 8.210 nan 0.000 0.526 26 P HA 0.070 nan 4.420 nan 0.000 0.269 26 P C 0.318 177.675 177.300 0.094 0.000 1.215 26 P CA 0.265 63.399 63.100 0.058 0.000 0.780 26 P CB 0.512 32.234 31.700 0.037 0.000 0.898 27 E N -1.219 119.032 120.200 0.086 0.000 2.971 27 E HA -0.267 4.083 4.350 0.000 0.000 0.271 27 E C -0.056 176.609 176.600 0.109 0.000 1.053 27 E CA 0.612 57.060 56.400 0.080 0.000 0.817 27 E CB -2.043 27.684 29.700 0.045 0.000 1.410 27 E HN 0.519 nan 8.360 nan 0.000 0.445 28 F N 1.779 121.728 119.950 -0.002 0.000 2.608 28 F HA 0.031 4.558 4.527 0.000 0.000 0.380 28 F C 0.926 176.725 175.800 -0.002 0.000 1.083 28 F CA 0.151 58.149 58.000 -0.002 0.000 1.266 28 F CB 0.477 39.476 39.000 -0.002 0.000 1.076 28 F HN -0.205 nan 8.300 nan 0.000 0.574 29 D N 5.838 125.890 120.400 -0.579 0.000 2.402 29 D HA 0.158 4.798 4.640 0.000 0.000 0.235 29 D C -0.691 175.354 176.300 -0.425 0.000 1.226 29 D CA -0.128 53.630 54.000 -0.402 0.000 0.918 29 D CB 0.358 40.957 40.800 -0.336 0.000 1.043 29 D HN 0.291 nan 8.370 nan 0.000 0.506 30 V N 4.116 123.989 119.914 -0.068 0.000 2.529 30 V HA 0.018 4.138 4.120 0.000 0.000 0.292 30 V C 0.943 177.055 176.094 0.031 0.000 1.028 30 V CA -0.060 62.301 62.300 0.102 0.000 1.074 30 V CB 0.964 32.886 31.823 0.166 0.000 0.958 30 V HN 0.563 nan 8.190 nan 0.000 0.481 31 T N 8.698 123.286 114.554 0.058 0.000 2.831 31 T HA 0.130 4.480 4.350 0.000 0.000 0.291 31 T C -1.791 172.927 174.700 0.031 0.000 0.981 31 T CA -0.448 61.670 62.100 0.029 0.000 1.174 31 T CB 0.248 69.141 68.868 0.043 0.000 0.929 31 T HN 0.596 nan 8.240 nan 0.000 0.532 32 P HA 0.267 nan 4.420 nan 0.000 0.270 32 P C -2.308 175.001 177.300 0.014 0.000 1.223 32 P CA -1.339 61.769 63.100 0.013 0.000 0.785 32 P CB -0.526 31.177 31.700 0.004 0.000 0.923 33 P HA 0.247 nan 4.420 nan 0.000 0.272 33 P C -0.264 177.039 177.300 0.006 0.000 1.223 33 P CA -0.028 63.078 63.100 0.010 0.000 0.784 33 P CB 0.328 32.033 31.700 0.008 0.000 0.923 34 I N -2.611 117.961 120.570 0.005 0.000 2.846 34 I HA 0.484 4.654 4.170 0.000 0.000 0.307 34 I C -0.333 175.784 176.117 0.001 0.000 1.053 34 I CA -1.150 60.151 61.300 0.002 0.000 1.050 34 I CB 1.976 39.977 38.000 0.002 0.000 1.239 34 I HN -0.009 nan 8.210 nan 0.000 0.439 35 D N 4.421 124.821 120.400 -0.001 0.000 2.498 35 D HA 0.304 4.944 4.640 0.000 0.000 0.229 35 D C 0.000 176.299 176.300 -0.002 0.000 1.188 35 D CA -0.018 53.981 54.000 -0.002 0.000 1.028 35 D CB -0.174 40.624 40.800 -0.003 0.000 1.087 35 D HN 0.412 nan 8.370 nan 0.000 0.510 36 I N 4.344 124.913 120.570 -0.002 0.000 2.556 36 I HA 0.113 4.283 4.170 0.000 0.000 0.284 36 I C -1.416 174.698 176.117 -0.005 0.000 1.114 36 I CA -1.601 59.697 61.300 -0.003 0.000 1.418 36 I CB 0.455 38.453 38.000 -0.002 0.000 1.394 36 I HN 0.210 nan 8.210 nan 0.000 0.552 37 P HA 0.167 nan 4.420 nan 0.000 0.271 37 P C 0.543 177.838 177.300 -0.009 0.000 1.218 37 P CA 0.052 63.147 63.100 -0.008 0.000 0.780 37 P CB 0.753 32.448 31.700 -0.008 0.000 0.901 38 G N 0.175 108.969 108.800 -0.011 0.000 2.130 38 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 38 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 38 G C 0.050 174.943 174.900 -0.012 0.000 0.999 38 G CA -0.249 44.844 45.100 -0.012 0.000 0.686 38 G HN 0.688 nan 8.290 nan 0.000 0.515 39 E N 0.024 120.217 120.200 -0.011 0.000 2.384 39 E HA 0.393 4.743 4.350 0.000 0.000 0.266 39 E C 0.174 176.767 176.600 -0.012 0.000 1.012 39 E CA -0.216 56.177 56.400 -0.011 0.000 0.901 39 E CB 0.767 30.462 29.700 -0.009 0.000 0.967 39 E HN 0.154 nan 8.360 nan 0.000 0.435 40 V N 5.820 125.726 119.914 -0.013 0.000 2.459 40 V HA 0.164 4.284 4.120 0.000 0.000 0.295 40 V C 0.737 176.824 176.094 -0.012 0.000 1.029 40 V CA -0.627 61.665 62.300 -0.014 0.000 0.874 40 V CB 1.555 33.369 31.823 -0.016 0.000 0.985 40 V HN 0.670 nan 8.190 nan 0.000 0.438 41 K N 2.240 122.633 120.400 -0.011 0.000 2.354 41 K HA 0.255 4.575 4.320 0.000 0.000 0.194 41 K C 0.379 176.975 176.600 -0.007 0.000 1.045 41 K CA 0.278 56.559 56.287 -0.009 0.000 1.026 41 K CB 0.333 32.828 32.500 -0.009 0.000 0.866 41 K HN 0.614 nan 8.250 nan 0.000 0.530 42 N N 0.508 119.203 118.700 -0.008 0.000 2.406 42 N HA 0.099 4.839 4.740 0.000 0.000 0.283 42 N C 0.599 176.106 175.510 -0.006 0.000 1.074 42 N CA -0.086 52.961 53.050 -0.006 0.000 0.916 42 N CB 1.234 39.715 38.487 -0.010 0.000 1.639 42 N HN -0.313 nan 8.380 nan 0.000 0.485 43 M N 1.870 121.475 119.600 0.008 0.000 2.260 43 M HA -0.109 4.371 4.480 0.000 0.000 0.261 43 M C 1.671 177.969 176.300 -0.003 0.000 1.066 43 M CA 1.263 56.572 55.300 0.016 0.000 1.082 43 M CB -0.674 31.971 32.600 0.075 0.000 1.388 43 M HN 0.582 nan 8.290 nan 0.000 0.419 44 M N -0.065 119.525 119.600 -0.018 0.000 2.279 44 M HA -0.140 4.340 4.480 0.000 0.000 0.264 44 M C 1.851 178.125 176.300 -0.043 0.000 1.062 44 M CA 1.276 56.560 55.300 -0.027 0.000 1.099 44 M CB -1.224 31.372 32.600 -0.008 0.000 1.394 44 M HN 0.349 nan 8.290 nan 0.000 0.426 45 E N 0.097 120.276 120.200 -0.035 0.000 2.130 45 E HA -0.194 4.156 4.350 0.000 0.000 0.196 45 E C 2.049 178.618 176.600 -0.053 0.000 0.998 45 E CA 1.080 57.455 56.400 -0.041 0.000 0.806 45 E CB -0.186 29.496 29.700 -0.031 0.000 0.738 45 E HN 0.485 nan 8.360 nan 0.000 0.459 46 L N -0.012 121.183 121.223 -0.047 0.000 2.109 46 L HA -0.067 4.273 4.340 0.000 0.000 0.207 46 L C 2.519 179.340 176.870 -0.081 0.000 1.086 46 L CA 0.829 55.639 54.840 -0.051 0.000 0.760 46 L CB -0.519 41.521 42.059 -0.031 0.000 0.910 46 L HN 0.119 nan 8.230 nan 0.000 0.437 47 A N -0.080 122.676 122.820 -0.106 0.000 2.121 47 A HA -0.138 4.182 4.320 0.000 0.000 0.218 47 A C 2.002 179.448 177.584 -0.230 0.000 1.154 47 A CA 1.050 52.974 52.037 -0.188 0.000 0.679 47 A CB -0.329 18.525 19.000 -0.243 0.000 0.795 47 A HN 0.463 nan 8.150 nan 0.000 0.458 48 E N -0.592 119.508 120.200 -0.165 0.000 2.478 48 E HA 0.126 4.476 4.350 0.000 0.000 0.194 48 E C -0.368 176.154 176.600 -0.130 0.000 1.045 48 E CA -0.146 56.162 56.400 -0.153 0.000 0.868 48 E CB 0.076 29.712 29.700 -0.107 0.000 0.885 48 E HN 0.627 nan 8.360 nan 0.000 0.505 49 I N 2.382 122.884 120.570 -0.113 0.000 2.371 49 I HA 0.026 4.196 4.170 0.000 0.000 0.290 49 I C 0.180 176.242 176.117 -0.092 0.000 1.028 49 I CA -0.571 60.674 61.300 -0.091 0.000 1.345 49 I CB 0.616 38.576 38.000 -0.066 0.000 1.407 49 I HN -0.212 nan 8.210 nan 0.000 0.501 50 D N 5.260 125.608 120.400 -0.088 0.000 2.472 50 D HA 0.062 4.702 4.640 0.000 0.000 0.248 50 D C 0.130 176.476 176.300 0.076 0.000 1.174 50 D CA 0.585 54.563 54.000 -0.036 0.000 0.883 50 D CB 0.665 41.408 40.800 -0.094 0.000 1.149 50 D HN 0.602 nan 8.370 nan 0.000 0.488 51 T N 0.050 114.658 114.554 0.090 0.000 2.907 51 T HA 0.469 4.819 4.350 0.000 0.000 0.292 51 T C 0.366 175.063 174.700 -0.004 0.000 1.043 51 T CA -1.049 61.102 62.100 0.086 0.000 1.003 51 T CB 1.409 70.274 68.868 -0.004 0.000 1.084 51 T HN 0.211 nan 8.240 nan 0.000 0.483 52 M N 2.542 122.020 119.600 -0.202 0.000 2.219 52 M HA 0.317 4.797 4.480 0.000 0.000 0.353 52 M C -0.487 175.705 176.300 -0.180 0.000 1.304 52 M CA -0.329 54.622 55.300 -0.582 0.000 1.115 52 M CB 0.106 32.301 32.600 -0.675 0.000 1.664 52 M HN 0.587 nan 8.290 nan 0.000 0.459 53 I N 7.547 128.021 120.570 -0.160 0.000 2.416 53 I HA 0.179 4.349 4.170 0.000 0.000 0.288 53 I C -1.768 174.435 176.117 0.143 0.000 1.051 53 I CA -1.945 59.377 61.300 0.037 0.000 1.375 53 I CB 0.593 38.620 38.000 0.045 0.000 1.407 53 I HN 0.440 nan 8.210 nan 0.000 0.516 54 P HA 0.085 nan 4.420 nan 0.000 0.238 54 P C 0.848 178.090 177.300 -0.096 0.000 1.729 54 P CA 0.185 63.155 63.100 -0.218 0.000 1.055 54 P CB -0.072 31.458 31.700 -0.283 0.000 1.980 55 L N -0.439 120.774 121.223 -0.016 0.000 2.353 55 L HA -0.087 4.253 4.340 0.000 0.000 0.220 55 L C 1.079 177.942 176.870 -0.012 0.000 1.133 55 L CA 0.997 55.852 54.840 0.026 0.000 0.798 55 L CB -0.303 41.809 42.059 0.088 0.000 0.922 55 L HN 0.186 nan 8.230 nan 0.000 0.445 56 N N 0.195 118.860 118.700 -0.058 0.000 2.898 56 N HA 0.209 4.949 4.740 0.000 0.000 0.245 56 N C -0.196 175.262 175.510 -0.085 0.000 1.185 56 N CA -0.091 52.925 53.050 -0.057 0.000 0.879 56 N CB 0.542 39.003 38.487 -0.044 0.000 1.157 56 N HN 0.062 nan 8.380 nan 0.000 0.503 57 L N 1.141 122.322 121.223 -0.071 0.000 2.851 57 L HA 0.282 4.622 4.340 0.000 0.000 0.237 57 L C 0.470 177.305 176.870 -0.058 0.000 1.257 57 L CA -0.171 54.621 54.840 -0.079 0.000 1.061 57 L CB -0.134 41.880 42.059 -0.075 0.000 1.372 57 L HN 0.199 nan 8.230 nan 0.000 0.493 58 E N 0.125 120.296 120.200 -0.048 0.000 2.398 58 E HA -0.018 4.332 4.350 0.000 0.000 0.263 58 E C 1.074 177.650 176.600 -0.039 0.000 1.046 58 E CA 0.010 56.388 56.400 -0.036 0.000 0.908 58 E CB 1.425 31.108 29.700 -0.028 0.000 0.963 58 E HN 0.073 nan 8.360 nan 0.000 0.431 59 S N 2.134 117.815 115.700 -0.031 0.000 2.451 59 S HA -0.304 4.166 4.470 0.000 0.000 0.272 59 S C 1.792 176.372 174.600 -0.033 0.000 1.136 59 S CA 2.886 61.068 58.200 -0.030 0.000 1.209 59 S CB -0.354 62.833 63.200 -0.022 0.000 1.130 59 S HN 0.744 nan 8.310 nan 0.000 0.440 60 T N -1.935 112.602 114.554 -0.029 0.000 3.065 60 T HA 0.243 4.593 4.350 0.000 0.000 0.252 60 T C 1.476 176.155 174.700 -0.035 0.000 1.099 60 T CA 0.205 62.288 62.100 -0.028 0.000 1.063 60 T CB 0.027 68.882 68.868 -0.020 0.000 0.948 60 T HN 0.225 nan 8.240 nan 0.000 0.506 61 K N 1.827 122.202 120.400 -0.043 0.000 2.211 61 K HA 0.165 4.485 4.320 0.000 0.000 0.201 61 K C 1.337 177.887 176.600 -0.084 0.000 1.052 61 K CA 0.335 56.589 56.287 -0.055 0.000 0.973 61 K CB -0.219 32.248 32.500 -0.054 0.000 0.766 61 K HN 0.681 nan 8.250 nan 0.000 0.466 62 R N 2.023 122.470 120.500 -0.089 0.000 2.734 62 R HA 0.087 4.427 4.340 0.000 0.000 0.266 62 R C -0.104 176.127 176.300 -0.116 0.000 1.044 62 R CA -0.062 55.967 56.100 -0.119 0.000 1.128 62 R CB -0.142 30.094 30.300 -0.107 0.000 1.010 62 R HN 0.032 nan 8.270 nan 0.000 0.461 63 N N -0.384 118.229 118.700 -0.145 0.000 2.721 63 N HA -0.178 4.562 4.740 0.000 0.000 0.249 63 N C -1.111 174.352 175.510 -0.078 0.000 1.072 63 N CA 1.772 54.752 53.050 -0.116 0.000 0.710 63 N CB -0.845 37.584 38.487 -0.096 0.000 0.993 63 N HN 0.794 nan 8.380 nan 0.000 0.547 64 T N -0.723 113.778 114.554 -0.089 0.000 2.843 64 T HA 0.362 4.712 4.350 0.000 0.000 0.302 64 T C 1.384 176.067 174.700 -0.029 0.000 1.232 64 T CA -0.635 61.438 62.100 -0.046 0.000 1.009 64 T CB 1.426 70.267 68.868 -0.044 0.000 1.254 64 T HN -0.123 nan 8.240 nan 0.000 0.504 65 M N 0.877 120.500 119.600 0.037 0.000 2.374 65 M HA -0.051 4.429 4.480 0.000 0.000 0.264 65 M C 0.994 177.354 176.300 0.100 0.000 1.067 65 M CA 1.409 56.785 55.300 0.126 0.000 1.103 65 M CB -0.432 32.232 32.600 0.106 0.000 1.402 65 M HN 0.565 nan 8.290 nan 0.000 0.444 66 D N 0.778 121.190 120.400 0.020 0.000 2.310 66 D HA -0.127 4.513 4.640 0.000 0.000 0.212 66 D C 1.913 178.183 176.300 -0.049 0.000 0.965 66 D CA 0.907 54.908 54.000 0.002 0.000 0.879 66 D CB -0.230 40.564 40.800 -0.010 0.000 0.921 66 D HN 0.543 nan 8.370 nan 0.000 0.510 67 M N -1.242 118.266 119.600 -0.154 0.000 2.358 67 M HA -0.162 4.318 4.480 0.000 0.000 0.264 67 M C 1.156 177.265 176.300 -0.319 0.000 1.064 67 M CA 1.372 56.507 55.300 -0.275 0.000 1.093 67 M CB -0.445 31.901 32.600 -0.423 0.000 1.401 67 M HN -0.132 nan 8.290 nan 0.000 0.440 68 Y N 1.177 121.455 120.300 -0.036 0.000 2.511 68 Y HA 0.292 4.842 4.550 0.000 0.000 0.279 68 Y C 0.342 176.223 175.900 -0.031 0.000 1.157 68 Y CA 0.131 58.200 58.100 -0.052 0.000 1.300 68 Y CB 0.100 38.519 38.460 -0.070 0.000 1.052 68 Y HN 0.232 nan 8.280 nan 0.000 0.529 69 R N 0.297 120.856 120.500 0.099 0.000 2.310 69 R HA 0.488 4.828 4.340 0.000 0.000 0.324 69 R C -1.235 175.097 176.300 0.053 0.000 0.955 69 R CA -0.515 55.630 56.100 0.076 0.000 0.830 69 R CB 1.674 32.010 30.300 0.059 0.000 1.154 69 R HN -0.182 nan 8.270 nan 0.000 0.458 70 V N 3.303 123.259 119.914 0.070 0.000 2.383 70 V HA 0.156 4.276 4.120 0.000 0.000 0.275 70 V C 0.285 176.412 176.094 0.054 0.000 1.036 70 V CA -0.454 61.879 62.300 0.055 0.000 0.889 70 V CB 1.577 33.439 31.823 0.065 0.000 0.985 70 V HN 0.741 nan 8.190 nan 0.000 0.459 71 T N 7.621 122.201 114.554 0.043 0.000 2.752 71 T HA 0.434 4.784 4.350 0.000 0.000 0.295 71 T C -0.054 174.699 174.700 0.088 0.000 0.923 71 T CA 0.036 62.167 62.100 0.051 0.000 1.112 71 T CB -0.034 68.857 68.868 0.039 0.000 0.884 71 T HN 0.333 nan 8.240 nan 0.000 0.525 72 L N 3.268 124.561 121.223 0.117 0.000 2.322 72 L HA 0.725 5.065 4.340 0.000 0.000 0.279 72 L C 0.511 177.485 176.870 0.172 0.000 1.036 72 L CA -0.658 54.313 54.840 0.217 0.000 0.807 72 L CB 1.573 43.804 42.059 0.288 0.000 1.226 72 L HN 0.692 nan 8.230 nan 0.000 0.433 73 S N -0.703 115.093 115.700 0.160 0.000 2.556 73 S HA 0.233 4.703 4.470 0.000 0.000 0.271 73 S C 0.052 174.624 174.600 -0.047 0.000 1.135 73 S CA -0.649 57.582 58.200 0.053 0.000 0.858 73 S CB 1.764 64.980 63.200 0.027 0.000 1.114 73 S HN 0.741 nan 8.310 nan 0.000 0.468 74 D N 1.382 121.756 120.400 -0.044 0.000 2.348 74 D HA -0.059 4.581 4.640 0.000 0.000 0.216 74 D C 1.310 177.539 176.300 -0.120 0.000 0.970 74 D CA 1.233 55.177 54.000 -0.094 0.000 0.889 74 D CB -0.343 40.428 40.800 -0.047 0.000 0.912 74 D HN 0.546 nan 8.370 nan 0.000 0.524 75 S N -1.151 114.495 115.700 -0.090 0.000 2.575 75 S HA 0.571 5.041 4.470 0.000 0.000 0.237 75 S C 0.823 175.373 174.600 -0.084 0.000 0.975 75 S CA -0.356 57.797 58.200 -0.078 0.000 0.960 75 S CB -0.064 63.111 63.200 -0.042 0.000 0.822 75 S HN 0.425 nan 8.310 nan 0.000 0.472 76 A N 1.645 124.387 122.820 -0.130 0.000 2.406 76 A HA 0.339 4.659 4.320 0.000 0.000 0.243 76 A C 0.271 177.809 177.584 -0.077 0.000 1.082 76 A CA -0.217 51.769 52.037 -0.085 0.000 0.786 76 A CB -0.087 18.870 19.000 -0.072 0.000 1.029 76 A HN 0.400 nan 8.150 nan 0.000 0.495 77 D N 1.714 122.117 120.400 0.004 0.000 2.348 77 D HA 0.150 4.791 4.640 0.000 0.000 0.259 77 D C 1.115 177.458 176.300 0.073 0.000 1.296 77 D CA 0.061 54.074 54.000 0.023 0.000 0.931 77 D CB -0.058 40.767 40.800 0.041 0.000 1.067 77 D HN 0.428 nan 8.370 nan 0.000 0.503 78 L N 2.742 123.984 121.223 0.032 0.000 2.187 78 L HA -0.226 4.114 4.340 0.000 0.000 0.213 78 L C 2.389 179.371 176.870 0.186 0.000 1.100 78 L CA 1.255 56.161 54.840 0.110 0.000 0.765 78 L CB -0.632 41.439 42.059 0.019 0.000 0.904 78 L HN 0.400 nan 8.230 nan 0.000 0.437 79 S N -1.852 113.924 115.700 0.127 0.000 2.428 79 S HA -0.073 4.397 4.470 0.000 0.000 0.230 79 S C 1.110 175.845 174.600 0.225 0.000 1.014 79 S CA 0.261 58.540 58.200 0.132 0.000 0.957 79 S CB -0.159 63.085 63.200 0.072 0.000 0.784 79 S HN 0.303 nan 8.310 nan 0.000 0.499 80 Q N 2.586 122.510 119.800 0.206 0.000 2.306 80 Q HA 0.451 4.791 4.340 0.000 0.000 0.241 80 Q C -2.674 173.407 176.000 0.134 0.000 0.948 80 Q CA -2.556 53.357 55.803 0.182 0.000 0.886 80 Q CB -0.038 28.758 28.738 0.096 0.000 1.227 80 Q HN 0.232 nan 8.270 nan 0.000 0.457 81 P HA 0.072 nan 4.420 nan 0.000 0.268 81 P C 0.494 177.565 177.300 -0.382 0.000 1.204 81 P CA 0.262 62.987 63.100 -0.624 0.000 0.768 81 P CB 0.514 31.888 31.700 -0.543 0.000 0.842 82 I N 2.375 122.660 120.570 -0.475 0.000 2.202 82 I HA -0.145 4.025 4.170 0.000 0.000 0.242 82 I C 0.970 176.943 176.117 -0.241 0.000 1.091 82 I CA 1.553 62.662 61.300 -0.318 0.000 1.368 82 I CB -0.337 37.396 38.000 -0.445 0.000 1.058 82 I HN 0.320 nan 8.210 nan 0.000 0.410 83 L N -2.666 118.379 121.223 -0.296 0.000 2.506 83 L HA 0.622 4.962 4.340 0.000 0.000 0.257 83 L C -1.397 175.356 176.870 -0.194 0.000 0.964 83 L CA -0.828 53.898 54.840 -0.189 0.000 0.836 83 L CB 1.743 43.727 42.059 -0.125 0.000 1.384 83 L HN -0.261 nan 8.230 nan 0.000 0.410 84 C N 2.831 122.067 119.300 -0.106 0.000 2.482 84 C HA 0.887 5.347 4.460 0.000 0.000 0.317 84 C C -0.497 174.499 174.990 0.010 0.000 1.197 84 C CA -0.609 58.375 59.018 -0.058 0.000 1.432 84 C CB 1.111 28.823 27.740 -0.046 0.000 2.062 84 C HN 1.019 nan 8.230 nan 0.000 0.471 85 L N 2.166 123.420 121.223 0.053 0.000 2.472 85 L HA 0.663 5.003 4.340 0.000 0.000 0.260 85 L C -0.600 176.369 176.870 0.165 0.000 0.963 85 L CA 0.142 55.038 54.840 0.092 0.000 0.829 85 L CB 2.175 44.265 42.059 0.052 0.000 1.348 85 L HN 0.633 nan 8.230 nan 0.000 0.408 86 S N 2.961 118.778 115.700 0.194 0.000 2.562 86 S HA 0.382 4.852 4.470 0.000 0.000 0.275 86 S C -0.133 174.570 174.600 0.172 0.000 1.281 86 S CA -0.433 57.893 58.200 0.209 0.000 1.045 86 S CB 1.313 64.644 63.200 0.219 0.000 0.962 86 S HN 0.527 nan 8.310 nan 0.000 0.503 87 L N 4.013 125.325 121.223 0.149 0.000 2.391 87 L HA 0.255 4.595 4.340 0.000 0.000 0.249 87 L C -0.172 176.829 176.870 0.219 0.000 1.308 87 L CA 0.529 55.484 54.840 0.192 0.000 1.209 87 L CB -0.767 41.427 42.059 0.225 0.000 1.401 87 L HN 0.500 nan 8.230 nan 0.000 0.416 88 S N 3.887 119.705 115.700 0.196 0.000 2.060 88 S HA 0.307 4.777 4.470 0.000 0.000 0.156 88 S C -1.680 172.987 174.600 0.112 0.000 1.690 88 S CA -0.716 57.615 58.200 0.219 0.000 1.238 88 S CB 0.625 64.002 63.200 0.296 0.000 1.150 88 S HN 0.356 nan 8.310 nan 0.000 0.437 89 P HA -0.140 nan 4.420 nan 0.000 0.217 89 P C 1.101 178.342 177.300 -0.098 0.000 1.148 89 P CA 1.120 64.114 63.100 -0.177 0.000 0.834 89 P CB 0.192 31.617 31.700 -0.457 0.000 0.783 90 A N -3.240 119.555 122.820 -0.042 0.000 2.147 90 A HA 0.127 4.447 4.320 0.000 0.000 0.211 90 A C 1.781 179.446 177.584 0.136 0.000 1.160 90 A CA 0.270 52.328 52.037 0.034 0.000 0.781 90 A CB -0.987 18.059 19.000 0.076 0.000 0.842 90 A HN 0.146 nan 8.150 nan 0.000 0.475 91 F N 0.155 120.134 119.950 0.048 0.000 2.514 91 F HA 0.216 4.743 4.527 0.000 0.000 0.281 91 F C 0.579 176.425 175.800 0.077 0.000 1.060 91 F CA -0.115 57.931 58.000 0.076 0.000 1.397 91 F CB 0.299 39.359 39.000 0.100 0.000 1.129 91 F HN 0.115 nan 8.300 nan 0.000 0.620 92 D N 2.559 123.068 120.400 0.181 0.000 2.487 92 D HA -0.023 4.617 4.640 0.000 0.000 0.243 92 D C -1.751 174.549 176.300 0.000 0.000 1.154 92 D CA -1.129 52.934 54.000 0.106 0.000 0.876 92 D CB 1.453 42.352 40.800 0.166 0.000 1.161 92 D HN 0.065 nan 8.370 nan 0.000 0.478 93 P HA -0.127 nan 4.420 nan 0.000 0.218 93 P C 1.100 178.420 177.300 0.034 0.000 1.148 93 P CA 1.111 64.194 63.100 -0.028 0.000 0.822 93 P CB 0.214 31.882 31.700 -0.053 0.000 0.784 94 R N -0.912 119.611 120.500 0.037 0.000 2.115 94 R HA 0.050 4.390 4.340 0.000 0.000 0.230 94 R C 2.332 178.679 176.300 0.078 0.000 1.111 94 R CA 0.956 57.086 56.100 0.050 0.000 0.976 94 R CB -0.587 29.752 30.300 0.065 0.000 0.870 94 R HN 0.251 nan 8.270 nan 0.000 0.445 95 L N -0.346 120.927 121.223 0.083 0.000 2.316 95 L HA 0.032 4.372 4.340 0.000 0.000 0.207 95 L C 2.349 179.238 176.870 0.032 0.000 1.070 95 L CA 0.538 55.416 54.840 0.063 0.000 0.820 95 L CB -0.320 41.783 42.059 0.073 0.000 0.992 95 L HN 0.210 nan 8.230 nan 0.000 0.466 96 S N -0.871 114.847 115.700 0.029 0.000 2.423 96 S HA -0.256 4.214 4.470 0.000 0.000 0.238 96 S C 1.630 176.186 174.600 -0.073 0.000 1.028 96 S CA 1.297 59.482 58.200 -0.024 0.000 1.000 96 S CB -0.613 62.552 63.200 -0.059 0.000 0.797 96 S HN 0.490 nan 8.310 nan 0.000 0.487 97 H N 1.743 120.875 119.070 0.104 0.000 2.586 97 H HA 0.217 4.773 4.556 0.000 0.000 0.273 97 H C 0.905 176.270 175.328 0.062 0.000 0.997 97 H CA 0.727 56.843 56.048 0.112 0.000 1.177 97 H CB -0.017 29.785 29.762 0.066 0.000 1.471 97 H HN 0.665 nan 8.280 nan 0.000 0.538 98 T N -1.763 112.852 114.554 0.101 0.000 2.802 98 T HA -0.019 4.331 4.350 0.000 0.000 0.305 98 T C 1.630 176.332 174.700 0.004 0.000 1.053 98 T CA -0.443 61.681 62.100 0.040 0.000 1.058 98 T CB 1.272 70.126 68.868 -0.024 0.000 0.988 98 T HN -0.016 nan 8.240 nan 0.000 0.539 99 M N 1.144 120.735 119.600 -0.015 0.000 2.108 99 M HA 0.002 4.482 4.480 0.000 0.000 0.261 99 M C 1.788 178.052 176.300 -0.061 0.000 1.066 99 M CA 1.408 56.693 55.300 -0.025 0.000 1.107 99 M CB -1.437 31.144 32.600 -0.032 0.000 1.356 99 M HN 0.754 nan 8.290 nan 0.000 0.406 100 L N -0.075 121.076 121.223 -0.120 0.000 2.012 100 L HA 0.005 4.345 4.340 0.000 0.000 0.210 100 L C 2.219 179.006 176.870 -0.139 0.000 1.073 100 L CA 2.432 57.160 54.840 -0.186 0.000 0.748 100 L CB -1.538 40.341 42.059 -0.300 0.000 0.891 100 L HN 0.389 nan 8.230 nan 0.000 0.431 101 G N -1.224 107.505 108.800 -0.118 0.000 2.442 101 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 101 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 101 G C 1.454 176.275 174.900 -0.132 0.000 1.141 101 G CA 0.711 45.747 45.100 -0.106 0.000 0.763 101 G HN 0.451 nan 8.290 nan 0.000 0.554 102 E N 0.302 120.439 120.200 -0.106 0.000 2.072 102 E HA -0.061 4.289 4.350 0.000 0.000 0.191 102 E C 2.896 179.502 176.600 0.011 0.000 0.985 102 E CA 0.677 57.002 56.400 -0.125 0.000 0.801 102 E CB -0.514 29.178 29.700 -0.014 0.000 0.750 102 E HN 0.307 nan 8.360 nan 0.000 0.452 103 V N 1.393 121.355 119.914 0.080 0.000 2.343 103 V HA -0.241 3.879 4.120 0.000 0.000 0.247 103 V C 2.424 178.685 176.094 0.278 0.000 1.051 103 V CA 1.210 63.631 62.300 0.202 0.000 1.036 103 V CB -0.426 31.466 31.823 0.114 0.000 0.654 103 V HN 0.147 nan 8.190 nan 0.000 0.451 104 L N 0.322 121.638 121.223 0.154 0.000 2.131 104 L HA -0.102 4.238 4.340 0.000 0.000 0.210 104 L C 2.085 179.039 176.870 0.141 0.000 1.092 104 L CA 1.622 56.584 54.840 0.202 0.000 0.759 104 L CB -1.025 41.094 42.059 0.101 0.000 0.903 104 L HN 0.374 nan 8.230 nan 0.000 0.435 105 N N -1.547 117.119 118.700 -0.056 0.000 2.571 105 N HA -0.142 4.598 4.740 0.000 0.000 0.189 105 N C 0.863 176.193 175.510 -0.300 0.000 1.154 105 N CA 0.654 53.573 53.050 -0.219 0.000 0.907 105 N CB 0.085 38.237 38.487 -0.558 0.000 0.977 105 N HN 0.400 nan 8.380 nan 0.000 0.449 106 Y N -0.904 119.344 120.300 -0.088 0.000 2.457 106 Y HA 0.168 4.718 4.550 0.000 0.000 0.263 106 Y C -0.172 175.432 175.900 -0.493 0.000 1.164 106 Y CA 0.023 57.977 58.100 -0.244 0.000 1.274 106 Y CB 0.179 38.480 38.460 -0.265 0.000 1.097 106 Y HN -0.068 nan 8.280 nan 0.000 0.523 107 Y N -1.736 118.631 120.300 0.111 0.000 2.536 107 Y HA 0.268 4.818 4.550 0.000 0.000 0.347 107 Y C 1.325 177.251 175.900 0.043 0.000 1.000 107 Y CA -1.031 57.114 58.100 0.075 0.000 1.051 107 Y CB 1.625 40.156 38.460 0.117 0.000 1.259 107 Y HN -0.236 nan 8.280 nan 0.000 0.468 108 T N -1.225 113.382 114.554 0.089 0.000 3.009 108 T HA 0.052 4.402 4.350 0.000 0.000 0.258 108 T C -0.186 174.580 174.700 0.111 0.000 1.063 108 T CA 0.818 62.895 62.100 -0.037 0.000 1.139 108 T CB -0.218 68.428 68.868 -0.370 0.000 0.890 108 T HN 0.524 nan 8.240 nan 0.000 0.471 109 H N 0.283 119.491 119.070 0.230 0.000 2.529 109 H HA 0.461 5.017 4.556 0.000 0.000 0.348 109 H C -0.869 174.702 175.328 0.404 0.000 1.079 109 H CA -1.454 54.740 56.048 0.244 0.000 1.198 109 H CB 1.519 31.307 29.762 0.043 0.000 1.521 109 H HN 0.342 nan 8.280 nan 0.000 0.514 110 W N 1.910 123.425 121.300 0.357 0.000 2.781 110 W HA 0.847 5.507 4.660 0.000 0.000 0.345 110 W C -1.766 174.585 176.519 -0.280 0.000 1.085 110 W CA -1.361 56.036 57.345 0.088 0.000 1.198 110 W CB 1.273 30.777 29.460 0.075 0.000 1.423 110 W HN 0.682 nan 8.180 nan 0.000 0.532 111 A N 1.816 124.119 122.820 -0.862 0.000 2.547 111 A HA 0.888 5.208 4.320 0.000 0.000 0.297 111 A C -0.291 176.291 177.584 -1.670 0.000 1.056 111 A CA -0.038 50.927 52.037 -1.787 0.000 0.688 111 A CB 1.103 18.831 19.000 -2.120 0.000 1.282 111 A HN 2.146 nan 8.150 nan 0.000 0.400 112 G N -0.201 107.581 108.800 -1.696 0.000 2.347 112 G HA2 0.492 4.452 3.960 0.000 0.000 0.477 112 G HA3 0.492 4.452 3.960 0.000 0.000 0.477 112 G C -0.585 174.396 174.900 0.134 0.000 1.349 112 G CA -0.238 44.440 45.100 -0.704 0.000 1.000 112 G HN 1.414 nan 8.290 nan 0.000 0.605 113 S N -0.460 115.403 115.700 0.272 0.000 2.554 113 S HA 0.758 5.228 4.470 0.000 0.000 0.278 113 S C 0.318 175.126 174.600 0.346 0.000 1.242 113 S CA -0.462 57.944 58.200 0.343 0.000 1.051 113 S CB 1.195 64.523 63.200 0.213 0.000 0.986 113 S HN 0.612 nan 8.310 nan 0.000 0.502 114 L N 2.497 123.869 121.223 0.249 0.000 2.313 114 L HA 0.648 4.988 4.340 0.000 0.000 0.268 114 L C -0.228 176.636 176.870 -0.011 0.000 1.010 114 L CA -0.840 54.033 54.840 0.054 0.000 0.814 114 L CB 1.374 43.437 42.059 0.006 0.000 1.304 114 L HN 0.605 nan 8.230 nan 0.000 0.441 115 K N 0.782 121.085 120.400 -0.162 0.000 2.535 115 K HA 0.563 4.883 4.320 0.000 0.000 0.250 115 K C -1.665 174.770 176.600 -0.275 0.000 0.948 115 K CA -0.581 55.646 56.287 -0.100 0.000 0.796 115 K CB 1.733 34.192 32.500 -0.069 0.000 1.216 115 K HN 0.109 nan 8.250 nan 0.000 0.432 116 F N 1.350 121.230 119.950 -0.116 0.000 2.415 116 F HA 0.334 4.861 4.527 0.000 0.000 0.348 116 F C 0.078 175.643 175.800 -0.393 0.000 1.119 116 F CA -0.261 57.587 58.000 -0.255 0.000 1.069 116 F CB 2.225 41.116 39.000 -0.182 0.000 1.124 116 F HN 0.442 nan 8.300 nan 0.000 0.472 117 T N 4.422 118.752 114.554 -0.374 0.000 2.807 117 T HA 0.540 4.890 4.350 0.000 0.000 0.279 117 T C -0.947 173.450 174.700 -0.505 0.000 0.993 117 T CA -0.493 61.392 62.100 -0.358 0.000 0.970 117 T CB 0.550 69.285 68.868 -0.222 0.000 0.950 117 T HN 0.108 nan 8.240 nan 0.000 0.441 118 F N 2.517 122.404 119.950 -0.104 0.000 2.436 118 F HA 0.623 5.150 4.527 0.000 0.000 0.340 118 F C -0.165 175.602 175.800 -0.055 0.000 1.113 118 F CA -1.308 56.658 58.000 -0.057 0.000 1.022 118 F CB 1.345 40.238 39.000 -0.179 0.000 1.128 118 F HN 0.278 nan 8.300 nan 0.000 0.466 119 L N 4.724 126.212 121.223 0.441 0.000 2.287 119 L HA 0.490 4.830 4.340 0.000 0.000 0.287 119 L C -1.228 176.002 176.870 0.601 0.000 1.022 119 L CA -0.558 54.553 54.840 0.451 0.000 0.814 119 L CB 0.507 42.790 42.059 0.374 0.000 1.217 119 L HN 0.455 nan 8.230 nan 0.000 0.420 120 F N 5.516 125.788 119.950 0.536 0.000 2.438 120 F HA 0.238 4.765 4.527 0.000 0.000 0.360 120 F C 0.638 176.570 175.800 0.221 0.000 1.118 120 F CA -0.171 58.045 58.000 0.360 0.000 1.164 120 F CB 0.445 39.601 39.000 0.261 0.000 1.131 120 F HN 0.561 nan 8.300 nan 0.000 0.527 121 C N 5.478 124.603 119.300 -0.292 0.000 2.589 121 C HA 0.392 4.852 4.460 0.000 0.000 0.307 121 C C 1.407 176.159 174.990 -0.397 0.000 1.328 121 C CA -0.326 58.558 59.018 -0.223 0.000 1.742 121 C CB -1.664 26.031 27.740 -0.075 0.000 2.037 121 C HN 0.984 nan 8.230 nan 0.000 0.592 122 G N 0.994 109.255 108.800 -0.897 0.000 2.563 122 G HA2 0.419 4.379 3.960 0.000 0.000 0.283 122 G HA3 0.419 4.379 3.960 0.000 0.000 0.283 122 G C 0.257 175.092 174.900 -0.110 0.000 1.309 122 G CA 0.085 44.852 45.100 -0.554 0.000 1.022 122 G HN 0.527 nan 8.290 nan 0.000 0.501 123 S N -0.517 115.196 115.700 0.021 0.000 2.600 123 S HA 0.068 4.538 4.470 0.000 0.000 0.265 123 S C 1.607 176.291 174.600 0.139 0.000 1.325 123 S CA -0.233 58.009 58.200 0.071 0.000 1.002 123 S CB 0.977 64.211 63.200 0.057 0.000 0.921 123 S HN 0.548 nan 8.310 nan 0.000 0.554 124 M N 1.035 120.698 119.600 0.105 0.000 2.213 124 M HA -0.043 4.437 4.480 0.000 0.000 0.263 124 M C 1.262 177.616 176.300 0.090 0.000 1.062 124 M CA 1.658 57.022 55.300 0.106 0.000 1.105 124 M CB -0.853 31.792 32.600 0.074 0.000 1.385 124 M HN 0.729 nan 8.290 nan 0.000 0.417 125 M N 0.366 120.011 119.600 0.074 0.000 2.630 125 M HA 0.065 4.545 4.480 0.000 0.000 0.254 125 M C 0.763 177.100 176.300 0.063 0.000 1.092 125 M CA 0.338 55.672 55.300 0.056 0.000 1.087 125 M CB -1.476 31.150 32.600 0.043 0.000 1.453 125 M HN 0.190 nan 8.290 nan 0.000 0.509 126 A N 0.977 123.863 122.820 0.111 0.000 2.354 126 A HA 0.481 4.801 4.320 0.000 0.000 0.269 126 A C 0.641 178.234 177.584 0.015 0.000 1.109 126 A CA -0.242 51.867 52.037 0.120 0.000 0.800 126 A CB 0.242 19.422 19.000 0.301 0.000 1.045 126 A HN 0.444 nan 8.150 nan 0.000 0.489 127 T N -0.985 113.529 114.554 -0.066 0.000 2.888 127 T HA 0.910 5.260 4.350 0.000 0.000 0.288 127 T C -0.109 174.448 174.700 -0.239 0.000 1.063 127 T CA -0.202 61.796 62.100 -0.169 0.000 1.010 127 T CB 1.846 70.653 68.868 -0.102 0.000 1.214 127 T HN 2.278 nan 8.240 nan 0.000 0.533 128 G N 0.281 108.910 108.800 -0.285 0.000 2.340 128 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 128 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 128 G C -2.224 172.515 174.900 -0.269 0.000 1.498 128 G CA -1.075 43.876 45.100 -0.248 0.000 0.847 128 G HN 0.769 nan 8.290 nan 0.000 0.594 129 K N 0.185 120.493 120.400 -0.153 0.000 2.426 129 K HA 0.650 4.970 4.320 0.000 0.000 0.254 129 K C -0.907 175.657 176.600 -0.059 0.000 0.936 129 K CA -0.626 55.587 56.287 -0.124 0.000 0.801 129 K CB 2.639 35.116 32.500 -0.038 0.000 1.139 129 K HN 0.378 nan 8.250 nan 0.000 0.424 130 I N 3.503 124.021 120.570 -0.088 0.000 2.433 130 I HA 0.328 4.498 4.170 0.000 0.000 0.292 130 I C -0.786 175.400 176.117 0.115 0.000 1.001 130 I CA -1.001 60.288 61.300 -0.018 0.000 1.119 130 I CB 1.713 39.642 38.000 -0.118 0.000 1.289 130 I HN 0.408 nan 8.210 nan 0.000 0.438 131 L N 7.759 129.048 121.223 0.111 0.000 2.272 131 L HA 0.630 4.970 4.340 0.000 0.000 0.289 131 L C -0.961 175.998 176.870 0.148 0.000 1.032 131 L CA -0.412 54.523 54.840 0.160 0.000 0.810 131 L CB 1.379 43.514 42.059 0.128 0.000 1.205 131 L HN 0.440 nan 8.230 nan 0.000 0.422 132 V N 5.752 125.770 119.914 0.173 0.000 2.495 132 V HA 0.938 5.058 4.120 0.000 0.000 0.298 132 V C -0.374 175.837 176.094 0.196 0.000 1.031 132 V CA 0.125 62.496 62.300 0.119 0.000 0.871 132 V CB 1.568 33.434 31.823 0.072 0.000 0.988 132 V HN 0.955 nan 8.190 nan 0.000 0.432 133 A N 5.504 128.431 122.820 0.177 0.000 2.515 133 A HA 0.861 5.181 4.320 0.000 0.000 0.296 133 A C -2.009 175.728 177.584 0.255 0.000 1.094 133 A CA -0.589 51.587 52.037 0.231 0.000 0.718 133 A CB 1.896 21.015 19.000 0.199 0.000 1.307 133 A HN 1.355 nan 8.150 nan 0.000 0.408 134 Y N 0.860 121.237 120.300 0.130 0.000 2.346 134 Y HA 0.622 5.172 4.550 0.000 0.000 0.332 134 Y C -0.377 175.594 175.900 0.117 0.000 0.985 134 Y CA -0.998 57.168 58.100 0.111 0.000 1.112 134 Y CB 1.541 40.065 38.460 0.107 0.000 1.170 134 Y HN 0.992 nan 8.280 nan 0.000 0.447 135 A N 8.998 131.597 122.820 -0.368 0.000 2.273 135 A HA 0.636 4.956 4.320 0.000 0.000 0.320 135 A C -2.755 174.412 177.584 -0.695 0.000 1.358 135 A CA -1.917 49.888 52.037 -0.386 0.000 0.910 135 A CB -0.188 18.817 19.000 0.008 0.000 1.159 135 A HN 0.555 nan 8.150 nan 0.000 0.526 136 P HA 0.084 nan 4.420 nan 0.000 0.266 136 P C -2.342 174.824 177.300 -0.223 0.000 1.186 136 P CA -0.419 62.407 63.100 -0.456 0.000 0.767 136 P CB -0.355 31.172 31.700 -0.289 0.000 0.820 137 P HA 0.122 nan 4.420 nan 0.000 0.272 137 P C 1.003 178.278 177.300 -0.043 0.000 1.254 137 P CA 0.585 63.609 63.100 -0.128 0.000 0.795 137 P CB 0.075 31.682 31.700 -0.156 0.000 1.022 138 G N -1.952 106.862 108.800 0.023 0.000 2.253 138 G HA2 0.041 4.001 3.960 0.000 0.000 0.209 138 G HA3 0.041 4.001 3.960 0.000 0.000 0.209 138 G C 0.177 175.099 174.900 0.037 0.000 0.997 138 G CA 0.259 45.366 45.100 0.012 0.000 0.640 138 G HN 0.884 nan 8.290 nan 0.000 0.496 139 A N -0.373 122.490 122.820 0.073 0.000 2.464 139 A HA 0.841 5.161 4.320 0.000 0.000 0.268 139 A C 0.228 177.836 177.584 0.040 0.000 1.244 139 A CA 0.466 52.530 52.037 0.044 0.000 0.871 139 A CB 0.664 19.674 19.000 0.017 0.000 1.400 139 A HN 0.699 nan 8.150 nan 0.000 0.455 140 Q N 0.921 120.711 119.800 -0.018 0.000 2.271 140 Q HA 0.246 4.586 4.340 0.000 0.000 0.273 140 Q C -2.095 173.803 176.000 -0.170 0.000 1.051 140 Q CA -1.538 54.218 55.803 -0.078 0.000 0.901 140 Q CB 0.143 28.844 28.738 -0.061 0.000 1.174 140 Q HN 0.341 nan 8.270 nan 0.000 0.385 141 P HA 0.061 nan 4.420 nan 0.000 0.261 141 P C -2.516 174.622 177.300 -0.269 0.000 1.183 141 P CA -0.893 61.802 63.100 -0.674 0.000 0.761 141 P CB -0.198 30.813 31.700 -1.149 0.000 0.785 142 P HA -0.004 nan 4.420 nan 0.000 0.264 142 P C 0.813 178.154 177.300 0.069 0.000 1.193 142 P CA 0.340 63.437 63.100 -0.004 0.000 0.763 142 P CB 0.161 31.902 31.700 0.070 0.000 0.810 143 T N -1.757 112.833 114.554 0.061 0.000 2.971 143 T HA 0.162 4.512 4.350 0.000 0.000 0.252 143 T C 0.621 175.427 174.700 0.177 0.000 1.022 143 T CA 0.044 62.214 62.100 0.117 0.000 0.980 143 T CB -0.090 68.800 68.868 0.036 0.000 1.044 143 T HN 0.478 nan 8.240 nan 0.000 0.501 144 S N 0.136 115.829 115.700 -0.011 0.000 2.568 144 S HA 0.557 5.027 4.470 0.000 0.000 0.293 144 S C 0.715 174.784 174.600 -0.886 0.000 1.089 144 S CA -1.060 56.974 58.200 -0.278 0.000 0.945 144 S CB 2.699 65.788 63.200 -0.185 0.000 1.077 144 S HN 0.207 nan 8.310 nan 0.000 0.485 145 R N 0.990 120.617 120.500 -1.455 0.000 2.105 145 R HA -0.149 4.191 4.340 0.000 0.000 0.239 145 R C 1.978 177.930 176.300 -0.581 0.000 1.135 145 R CA 1.827 57.139 56.100 -1.313 0.000 0.967 145 R CB -0.422 29.398 30.300 -0.800 0.000 0.861 145 R HN 0.769 nan 8.270 nan 0.000 0.442 146 K N 0.831 120.996 120.400 -0.391 0.000 2.059 146 K HA -0.211 4.109 4.320 0.000 0.000 0.212 146 K C 1.718 178.197 176.600 -0.201 0.000 1.050 146 K CA 2.302 58.449 56.287 -0.232 0.000 0.927 146 K CB -0.027 32.372 32.500 -0.168 0.000 0.714 146 K HN 0.328 nan 8.250 nan 0.000 0.447 147 E N -0.765 119.311 120.200 -0.206 0.000 2.072 147 E HA -0.108 4.242 4.350 0.000 0.000 0.190 147 E C 1.991 178.513 176.600 -0.129 0.000 0.982 147 E CA 0.924 57.241 56.400 -0.138 0.000 0.803 147 E CB -0.155 29.482 29.700 -0.105 0.000 0.755 147 E HN 0.457 nan 8.360 nan 0.000 0.453 148 A N 1.854 124.571 122.820 -0.171 0.000 1.933 148 A HA -0.231 4.089 4.320 0.000 0.000 0.218 148 A C 2.227 179.721 177.584 -0.150 0.000 1.175 148 A CA 1.693 53.679 52.037 -0.085 0.000 0.628 148 A CB -0.728 18.280 19.000 0.014 0.000 0.814 148 A HN 0.396 nan 8.150 nan 0.000 0.444 149 M N -0.287 119.150 119.600 -0.273 0.000 2.108 149 M HA -0.195 4.285 4.480 0.000 0.000 0.257 149 M C 1.577 177.739 176.300 -0.230 0.000 1.071 149 M CA 2.136 57.181 55.300 -0.425 0.000 1.093 149 M CB -0.528 31.897 32.600 -0.292 0.000 1.345 149 M HN 0.330 nan 8.290 nan 0.000 0.403 150 L N 0.554 121.723 121.223 -0.090 0.000 2.456 150 L HA 0.062 4.402 4.340 0.000 0.000 0.224 150 L C 1.634 178.530 176.870 0.044 0.000 1.148 150 L CA 0.300 55.137 54.840 -0.005 0.000 0.825 150 L CB -1.073 40.970 42.059 -0.028 0.000 0.937 150 L HN 0.494 nan 8.230 nan 0.000 0.450 151 G N -1.097 107.736 108.800 0.055 0.000 2.583 151 G HA2 0.273 4.234 3.960 0.000 0.000 0.280 151 G HA3 0.273 4.234 3.960 0.000 0.000 0.280 151 G C -0.485 174.527 174.900 0.186 0.000 1.376 151 G CA -0.385 44.751 45.100 0.060 0.000 1.043 151 G HN -0.104 nan 8.290 nan 0.000 0.538 152 T N 1.449 116.086 114.554 0.138 0.000 2.867 152 T HA 0.351 4.701 4.350 0.000 0.000 0.297 152 T C -0.045 174.825 174.700 0.285 0.000 0.989 152 T CA 0.618 62.835 62.100 0.196 0.000 1.159 152 T CB -0.363 68.668 68.868 0.272 0.000 0.928 152 T HN 0.707 nan 8.240 nan 0.000 0.538 153 H N -0.175 118.967 119.070 0.120 0.000 3.014 153 H HA 0.644 5.200 4.556 0.000 0.000 0.337 153 H C -1.950 173.447 175.328 0.116 0.000 1.320 153 H CA -1.012 55.110 56.048 0.124 0.000 1.128 153 H CB 0.728 30.552 29.762 0.104 0.000 1.862 153 H HN 0.332 nan 8.280 nan 0.000 0.536 154 V N 2.283 122.331 119.914 0.223 0.000 2.588 154 V HA 0.320 4.440 4.120 0.000 0.000 0.304 154 V C 0.149 176.394 176.094 0.252 0.000 1.042 154 V CA -0.712 61.688 62.300 0.167 0.000 0.877 154 V CB 1.853 33.766 31.823 0.150 0.000 0.996 154 V HN 0.610 nan 8.190 nan 0.000 0.425 155 I N 4.389 125.094 120.570 0.225 0.000 2.307 155 I HA 0.221 4.391 4.170 0.000 0.000 0.287 155 I C -0.684 175.588 176.117 0.257 0.000 1.054 155 I CA -0.222 61.217 61.300 0.231 0.000 1.218 155 I CB 0.632 38.744 38.000 0.186 0.000 1.398 155 I HN 0.673 nan 8.210 nan 0.000 0.475 156 W N 8.018 129.357 121.300 0.066 0.000 2.356 156 W HA 0.205 4.865 4.660 0.000 0.000 0.311 156 W C -0.316 176.214 176.519 0.018 0.000 1.328 156 W CA -0.742 56.633 57.345 0.050 0.000 1.251 156 W CB 0.456 29.952 29.460 0.060 0.000 1.280 156 W HN 0.392 nan 8.180 nan 0.000 0.524 157 D N 5.925 126.468 120.400 0.239 0.000 2.349 157 D HA 0.269 4.909 4.640 0.000 0.000 0.232 157 D C -0.307 175.922 176.300 -0.118 0.000 1.071 157 D CA -0.328 53.661 54.000 -0.018 0.000 0.832 157 D CB 0.742 41.569 40.800 0.045 0.000 1.086 157 D HN 0.341 nan 8.370 nan 0.000 0.504 158 L N 3.300 124.271 121.223 -0.420 0.000 2.456 158 L HA 0.610 4.950 4.340 0.000 0.000 0.272 158 L C 1.295 178.077 176.870 -0.147 0.000 1.189 158 L CA -0.030 54.563 54.840 -0.412 0.000 0.846 158 L CB 0.695 42.282 42.059 -0.787 0.000 1.111 158 L HN 0.588 nan 8.230 nan 0.000 0.475 159 G N 1.315 110.108 108.800 -0.012 0.000 2.435 159 G HA2 0.229 4.189 3.960 0.000 0.000 0.296 159 G HA3 0.229 4.189 3.960 0.000 0.000 0.296 159 G C 0.183 175.134 174.900 0.085 0.000 1.240 159 G CA -0.825 44.294 45.100 0.031 0.000 0.872 159 G HN 0.432 nan 8.290 nan 0.000 0.480 160 L N 0.396 121.665 121.223 0.076 0.000 2.083 160 L HA 0.015 4.355 4.340 0.000 0.000 0.209 160 L C 0.976 177.905 176.870 0.098 0.000 1.083 160 L CA 0.857 55.746 54.840 0.081 0.000 0.752 160 L CB -0.359 41.735 42.059 0.058 0.000 0.899 160 L HN 0.270 nan 8.230 nan 0.000 0.433 161 Q N 0.751 120.615 119.800 0.106 0.000 2.307 161 Q HA 0.038 4.378 4.340 0.000 0.000 0.261 161 Q C 1.339 177.451 176.000 0.187 0.000 1.051 161 Q CA 0.390 56.261 55.803 0.114 0.000 0.911 161 Q CB 1.172 29.967 28.738 0.096 0.000 1.227 161 Q HN 0.300 nan 8.270 nan 0.000 0.418 162 S N 1.019 116.830 115.700 0.184 0.000 2.447 162 S HA -0.013 4.457 4.470 0.000 0.000 0.233 162 S C 0.608 175.441 174.600 0.387 0.000 1.006 162 S CA 0.259 58.629 58.200 0.282 0.000 0.957 162 S CB 0.342 63.674 63.200 0.221 0.000 0.773 162 S HN 0.361 nan 8.310 nan 0.000 0.507 163 S N -0.339 115.485 115.700 0.206 0.000 2.600 163 S HA 0.697 5.167 4.470 0.000 0.000 0.300 163 S C -0.884 173.581 174.600 -0.225 0.000 1.087 163 S CA -0.814 57.400 58.200 0.023 0.000 0.965 163 S CB 1.664 64.830 63.200 -0.057 0.000 1.089 163 S HN 0.492 nan 8.310 nan 0.000 0.496 164 C N 1.796 120.703 119.300 -0.656 0.000 2.626 164 C HA 0.807 5.267 4.460 0.000 0.000 0.310 164 C C -0.510 174.274 174.990 -0.342 0.000 1.191 164 C CA -0.094 58.540 59.018 -0.641 0.000 1.517 164 C CB 0.967 27.958 27.740 -1.248 0.000 2.102 164 C HN 0.898 nan 8.230 nan 0.000 0.479 165 T N 5.839 120.293 114.554 -0.167 0.000 2.786 165 T HA 0.418 4.768 4.350 0.000 0.000 0.283 165 T C -0.522 174.189 174.700 0.018 0.000 0.992 165 T CA -0.132 61.923 62.100 -0.074 0.000 0.954 165 T CB 1.197 70.021 68.868 -0.074 0.000 0.934 165 T HN 0.782 nan 8.240 nan 0.000 0.440 166 M N 4.667 124.328 119.600 0.102 0.000 2.129 166 M HA 0.509 4.989 4.480 0.000 0.000 0.348 166 M C -1.171 175.224 176.300 0.158 0.000 1.116 166 M CA -0.641 54.754 55.300 0.157 0.000 1.022 166 M CB 0.571 33.317 32.600 0.242 0.000 1.599 166 M HN 0.294 nan 8.290 nan 0.000 0.449 167 V N 5.937 125.920 119.914 0.116 0.000 2.461 167 V HA 0.206 4.326 4.120 0.000 0.000 0.275 167 V C -0.161 176.005 176.094 0.120 0.000 1.047 167 V CA -0.615 61.748 62.300 0.106 0.000 0.955 167 V CB 1.346 33.214 31.823 0.075 0.000 0.988 167 V HN 0.641 nan 8.190 nan 0.000 0.471 168 V N 8.822 128.795 119.914 0.098 0.000 2.322 168 V HA 0.230 4.350 4.120 0.000 0.000 0.258 168 V C -1.992 174.114 176.094 0.020 0.000 1.074 168 V CA -1.622 60.638 62.300 -0.066 0.000 0.909 168 V CB 0.893 32.594 31.823 -0.204 0.000 1.090 168 V HN 0.768 nan 8.190 nan 0.000 0.486 169 P HA -0.065 nan 4.420 nan 0.000 0.268 169 P C 0.063 177.496 177.300 0.221 0.000 1.205 169 P CA -0.384 62.815 63.100 0.165 0.000 0.771 169 P CB 0.567 32.362 31.700 0.159 0.000 0.858 170 W N 5.834 127.164 121.300 0.050 0.000 2.812 170 W HA 0.145 4.805 4.660 0.000 0.000 0.376 170 W C -1.289 175.238 176.519 0.014 0.000 1.309 170 W CA 0.034 57.388 57.345 0.014 0.000 1.479 170 W CB -0.282 29.144 29.460 -0.057 0.000 1.595 170 W HN 0.264 nan 8.180 nan 0.000 0.508 171 I N 6.313 126.689 120.570 -0.325 0.000 2.405 171 I HA 0.115 4.285 4.170 0.000 0.000 0.280 171 I C 0.041 175.766 176.117 -0.654 0.000 1.027 171 I CA -0.104 60.974 61.300 -0.370 0.000 1.161 171 I CB 1.311 39.270 38.000 -0.068 0.000 1.300 171 I HN 0.126 nan 8.210 nan 0.000 0.463 172 S N 3.571 118.727 115.700 -0.906 0.000 2.588 172 S HA 0.371 4.841 4.470 0.000 0.000 0.275 172 S C 0.574 174.893 174.600 -0.468 0.000 1.130 172 S CA -0.742 56.959 58.200 -0.832 0.000 0.855 172 S CB 1.356 63.723 63.200 -1.388 0.000 1.116 172 S HN 0.667 nan 8.310 nan 0.000 0.472 173 N N 1.665 120.154 118.700 -0.353 0.000 2.251 173 N HA -0.037 4.703 4.740 0.000 0.000 0.181 173 N C 0.862 176.275 175.510 -0.162 0.000 1.019 173 N CA 1.515 54.423 53.050 -0.236 0.000 0.862 173 N CB -1.426 36.910 38.487 -0.251 0.000 0.992 173 N HN 0.510 nan 8.380 nan 0.000 0.429 174 V N -0.813 118.999 119.914 -0.171 0.000 2.834 174 V HA 0.322 4.442 4.120 0.000 0.000 0.301 174 V C 1.781 177.904 176.094 0.048 0.000 1.066 174 V CA -0.031 62.240 62.300 -0.048 0.000 1.052 174 V CB 0.713 32.522 31.823 -0.022 0.000 1.021 174 V HN 0.407 nan 8.190 nan 0.000 0.480 175 T N -0.713 113.896 114.554 0.091 0.000 2.951 175 T HA 0.050 4.400 4.350 0.000 0.000 0.268 175 T C 0.275 174.986 174.700 0.019 0.000 1.073 175 T CA 1.060 63.232 62.100 0.120 0.000 1.134 175 T CB -0.408 68.521 68.868 0.101 0.000 0.884 175 T HN 0.658 nan 8.240 nan 0.000 0.479 176 Y N 0.948 121.223 120.300 -0.041 0.000 2.373 176 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 176 Y C 0.412 176.201 175.900 -0.184 0.000 0.979 176 Y CA -1.387 56.608 58.100 -0.174 0.000 1.080 176 Y CB 1.654 39.968 38.460 -0.242 0.000 1.190 176 Y HN -0.076 nan 8.280 nan 0.000 0.446 177 R N 1.827 122.219 120.500 -0.179 0.000 2.583 177 R HA 0.335 4.675 4.340 0.000 0.000 0.268 177 R C -0.450 175.825 176.300 -0.042 0.000 1.101 177 R CA -0.736 55.220 56.100 -0.241 0.000 1.180 177 R CB 0.759 30.704 30.300 -0.590 0.000 1.128 177 R HN 0.655 nan 8.270 nan 0.000 0.568 178 Q N -0.077 119.815 119.800 0.154 0.000 2.260 178 Q HA 0.078 4.418 4.340 0.000 0.000 0.242 178 Q C 1.003 177.304 176.000 0.500 0.000 0.932 178 Q CA -0.059 55.944 55.803 0.334 0.000 0.891 178 Q CB 1.530 30.422 28.738 0.257 0.000 1.222 178 Q HN 0.740 nan 8.270 nan 0.000 0.453 179 T N -3.109 111.731 114.554 0.477 0.000 2.985 179 T HA -0.062 4.288 4.350 0.000 0.000 0.266 179 T C 1.169 176.058 174.700 0.315 0.000 1.076 179 T CA 0.760 63.123 62.100 0.439 0.000 1.135 179 T CB -0.240 68.828 68.868 0.332 0.000 0.890 179 T HN 0.717 nan 8.240 nan 0.000 0.480 180 T N 0.146 114.836 114.554 0.225 0.000 2.788 180 T HA 0.391 4.741 4.350 0.000 0.000 0.287 180 T C -0.016 174.614 174.700 -0.116 0.000 1.007 180 T CA -0.866 61.288 62.100 0.091 0.000 1.005 180 T CB 0.751 69.626 68.868 0.012 0.000 1.012 180 T HN 0.153 nan 8.240 nan 0.000 0.530 181 Q N 0.903 120.293 119.800 -0.684 0.000 2.311 181 Q HA 0.282 4.622 4.340 0.000 0.000 0.272 181 Q C -0.796 175.050 176.000 -0.257 0.000 1.012 181 Q CA 0.659 56.080 55.803 -0.637 0.000 0.891 181 Q CB 0.127 28.109 28.738 -1.260 0.000 1.201 181 Q HN 0.826 nan 8.270 nan 0.000 0.391 182 D N 2.104 122.448 120.400 -0.094 0.000 2.614 182 D HA 0.076 4.716 4.640 0.000 0.000 0.203 182 D C -0.279 176.053 176.300 0.054 0.000 1.312 182 D CA -0.129 53.873 54.000 0.003 0.000 0.889 182 D CB 1.270 42.107 40.800 0.061 0.000 1.615 182 D HN 0.541 nan 8.370 nan 0.000 0.567 183 S N 2.177 117.914 115.700 0.061 0.000 2.387 183 S HA -0.182 4.288 4.470 0.000 0.000 0.230 183 S C 1.623 176.271 174.600 0.080 0.000 1.035 183 S CA 0.910 59.151 58.200 0.068 0.000 1.014 183 S CB -0.229 63.015 63.200 0.074 0.000 0.836 183 S HN 0.609 nan 8.310 nan 0.000 0.466 184 F N 2.505 122.448 119.950 -0.012 0.000 2.171 184 F HA -0.125 4.402 4.527 0.000 0.000 0.300 184 F C 2.125 177.907 175.800 -0.029 0.000 1.090 184 F CA 1.581 59.570 58.000 -0.019 0.000 1.293 184 F CB -0.208 38.783 39.000 -0.016 0.000 1.013 184 F HN 0.255 nan 8.300 nan 0.000 0.486 185 T N -1.487 113.108 114.554 0.070 0.000 3.269 185 T HA 0.167 4.517 4.350 0.000 0.000 0.269 185 T C 0.131 174.821 174.700 -0.017 0.000 0.993 185 T CA -0.610 61.477 62.100 -0.021 0.000 0.909 185 T CB -0.865 68.056 68.868 0.088 0.000 1.115 185 T HN 0.459 nan 8.240 nan 0.000 0.543 186 E N 0.311 120.492 120.200 -0.033 0.000 2.398 186 E HA 0.346 4.696 4.350 0.000 0.000 0.263 186 E C 0.944 177.532 176.600 -0.021 0.000 1.046 186 E CA -0.334 56.062 56.400 -0.005 0.000 0.908 186 E CB 0.653 30.331 29.700 -0.037 0.000 0.963 186 E HN 0.236 nan 8.360 nan 0.000 0.431 187 G N 1.683 110.521 108.800 0.063 0.000 2.887 187 G HA2 0.421 4.381 3.960 0.000 0.000 0.211 187 G HA3 0.421 4.381 3.960 0.000 0.000 0.211 187 G C 0.735 175.688 174.900 0.090 0.000 1.152 187 G CA 0.284 45.463 45.100 0.132 0.000 0.769 187 G HN 1.035 nan 8.290 nan 0.000 0.541 188 G N -0.905 107.780 108.800 -0.192 0.000 2.526 188 G HA2 -0.005 3.955 3.960 0.000 0.000 0.250 188 G HA3 -0.005 3.955 3.960 0.000 0.000 0.250 188 G C -1.047 173.523 174.900 -0.550 0.000 1.289 188 G CA -0.694 44.130 45.100 -0.461 0.000 0.947 188 G HN 0.424 nan 8.290 nan 0.000 0.517 189 Y N -0.853 119.551 120.300 0.173 0.000 2.425 189 Y HA 0.763 5.313 4.550 0.000 0.000 0.344 189 Y C 0.660 176.675 175.900 0.191 0.000 0.969 189 Y CA -0.997 57.192 58.100 0.148 0.000 1.052 189 Y CB 1.849 40.349 38.460 0.068 0.000 1.215 189 Y HN 0.578 nan 8.280 nan 0.000 0.451 190 I N 3.097 123.832 120.570 0.275 0.000 2.404 190 I HA 0.581 4.751 4.170 0.000 0.000 0.293 190 I C -0.576 175.582 176.117 0.069 0.000 0.992 190 I CA -0.421 60.962 61.300 0.137 0.000 1.149 190 I CB 1.664 39.617 38.000 -0.078 0.000 1.315 190 I HN 0.729 nan 8.210 nan 0.000 0.446 191 S N 6.513 122.246 115.700 0.055 0.000 2.564 191 S HA 0.752 5.222 4.470 0.000 0.000 0.274 191 S C -0.823 173.711 174.600 -0.110 0.000 1.124 191 S CA -0.906 57.270 58.200 -0.040 0.000 0.869 191 S CB 2.434 65.675 63.200 0.069 0.000 1.105 191 S HN 0.631 nan 8.310 nan 0.000 0.472 192 M N 2.197 121.578 119.600 -0.365 0.000 2.464 192 M HA 0.722 5.202 4.480 0.000 0.000 0.308 192 M C -2.288 173.591 176.300 -0.702 0.000 1.127 192 M CA -0.606 54.471 55.300 -0.372 0.000 0.913 192 M CB 1.422 33.785 32.600 -0.395 0.000 1.689 192 M HN 0.834 nan 8.290 nan 0.000 0.445 193 F N 1.589 121.437 119.950 -0.171 0.000 2.613 193 F HA 0.472 4.999 4.527 0.000 0.000 0.314 193 F C -1.163 174.521 175.800 -0.194 0.000 1.075 193 F CA -0.592 57.313 58.000 -0.158 0.000 0.945 193 F CB 1.503 40.466 39.000 -0.062 0.000 1.310 193 F HN 0.368 nan 8.300 nan 0.000 0.467 194 Y N 1.399 121.799 120.300 0.167 0.000 2.402 194 Y HA 0.151 4.701 4.550 0.000 0.000 0.333 194 Y C 1.267 177.209 175.900 0.070 0.000 1.076 194 Y CA 0.128 58.270 58.100 0.070 0.000 1.299 194 Y CB 0.933 39.416 38.460 0.037 0.000 1.197 194 Y HN 0.583 nan 8.280 nan 0.000 0.517 195 Q N 1.742 121.646 119.800 0.173 0.000 2.204 195 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 195 Q C 1.106 177.151 176.000 0.074 0.000 0.946 195 Q CA 1.726 57.589 55.803 0.099 0.000 0.859 195 Q CB 0.297 29.079 28.738 0.074 0.000 0.946 195 Q HN 0.892 nan 8.270 nan 0.000 0.474 196 T N -2.389 112.208 114.554 0.072 0.000 2.233 196 T HA 0.507 4.857 4.350 0.000 0.000 0.172 196 T C -0.213 174.498 174.700 0.019 0.000 0.740 196 T CA -0.120 61.997 62.100 0.028 0.000 1.172 196 T CB 0.321 69.187 68.868 -0.003 0.000 2.941 196 T HN 0.346 nan 8.240 nan 0.000 0.398 197 R N -0.693 119.791 120.500 -0.026 0.000 2.741 197 R HA 0.561 4.901 4.340 0.000 0.000 0.276 197 R C -1.626 174.613 176.300 -0.103 0.000 1.028 197 R CA -1.065 54.960 56.100 -0.124 0.000 0.865 197 R CB 0.378 30.559 30.300 -0.199 0.000 1.268 197 R HN 0.304 nan 8.270 nan 0.000 0.475 198 I N 2.266 122.755 120.570 -0.136 0.000 2.598 198 I HA 0.153 4.323 4.170 0.000 0.000 0.284 198 I C -0.129 175.951 176.117 -0.060 0.000 1.140 198 I CA -0.235 61.032 61.300 -0.056 0.000 1.420 198 I CB 0.894 38.911 38.000 0.029 0.000 1.387 198 I HN 0.376 nan 8.210 nan 0.000 0.553 199 V N 7.599 127.485 119.914 -0.046 0.000 2.487 199 V HA 0.511 4.631 4.120 0.000 0.000 0.298 199 V C 0.085 176.174 176.094 -0.007 0.000 1.028 199 V CA -0.719 61.561 62.300 -0.033 0.000 0.860 199 V CB 2.091 33.891 31.823 -0.040 0.000 0.991 199 V HN 0.573 nan 8.190 nan 0.000 0.427 200 V N 3.353 123.268 119.914 0.003 0.000 3.019 200 V HA 0.848 4.968 4.120 0.000 0.000 0.317 200 V C -2.433 173.666 176.094 0.008 0.000 1.094 200 V CA -1.896 60.414 62.300 0.017 0.000 1.000 200 V CB 1.636 33.478 31.823 0.032 0.000 1.060 200 V HN 0.696 nan 8.190 nan 0.000 0.443 201 P HA 0.531 nan 4.420 nan 0.000 0.297 201 P C -0.342 176.963 177.300 0.007 0.000 1.307 201 P CA -0.864 62.240 63.100 0.007 0.000 0.773 201 P CB 0.540 32.245 31.700 0.009 0.000 1.265 202 L N -0.824 120.402 121.223 0.005 0.000 2.474 202 L HA 0.056 4.396 4.340 0.000 0.000 0.259 202 L C 0.960 177.835 176.870 0.007 0.000 1.232 202 L CA -0.010 54.833 54.840 0.005 0.000 0.821 202 L CB -0.518 41.543 42.059 0.003 0.000 1.108 202 L HN 0.491 nan 8.230 nan 0.000 0.495 203 S N -1.468 114.236 115.700 0.007 0.000 3.358 203 S HA -0.177 4.293 4.470 0.000 0.000 0.309 203 S C 0.132 174.739 174.600 0.011 0.000 1.247 203 S CA 1.237 59.441 58.200 0.008 0.000 0.961 203 S CB -1.694 61.511 63.200 0.008 0.000 1.074 203 S HN 0.833 nan 8.310 nan 0.000 0.625 204 T N 2.592 117.153 114.554 0.013 0.000 2.841 204 T HA 0.549 4.899 4.350 0.000 0.000 0.283 204 T C -2.714 171.995 174.700 0.016 0.000 1.000 204 T CA -1.468 60.642 62.100 0.018 0.000 0.977 204 T CB 1.657 70.539 68.868 0.024 0.000 0.979 204 T HN -0.122 nan 8.240 nan 0.000 0.446 205 P HA 0.161 nan 4.420 nan 0.000 0.261 205 P C 0.253 177.565 177.300 0.021 0.000 1.183 205 P CA -0.120 62.988 63.100 0.013 0.000 0.761 205 P CB 0.588 32.292 31.700 0.007 0.000 0.785 206 K N 0.281 120.691 120.400 0.016 0.000 2.459 206 K HA 0.126 4.446 4.320 0.000 0.000 0.193 206 K C 0.579 177.193 176.600 0.025 0.000 1.030 206 K CA 0.422 56.720 56.287 0.017 0.000 1.026 206 K CB 0.261 32.765 32.500 0.005 0.000 0.809 206 K HN 0.278 nan 8.250 nan 0.000 0.504 207 S N 0.829 116.542 115.700 0.022 0.000 2.536 207 S HA 0.651 5.121 4.470 0.000 0.000 0.287 207 S C -0.976 173.627 174.600 0.004 0.000 1.101 207 S CA -0.897 57.316 58.200 0.023 0.000 0.950 207 S CB 1.319 64.528 63.200 0.015 0.000 1.056 207 S HN 0.173 nan 8.310 nan 0.000 0.481 208 M N 0.593 120.191 119.600 -0.004 0.000 2.732 208 M HA 0.581 5.061 4.480 0.000 0.000 0.272 208 M C -1.440 174.816 176.300 -0.073 0.000 1.203 208 M CA -0.600 54.656 55.300 -0.075 0.000 0.841 208 M CB 0.810 33.294 32.600 -0.194 0.000 1.685 208 M HN 0.357 nan 8.290 nan 0.000 0.492 209 S N 1.641 117.278 115.700 -0.104 0.000 2.585 209 S HA 0.765 5.235 4.470 0.000 0.000 0.277 209 S C -0.451 174.120 174.600 -0.049 0.000 1.241 209 S CA -0.759 57.414 58.200 -0.045 0.000 1.041 209 S CB 1.111 64.305 63.200 -0.010 0.000 0.987 209 S HN 0.707 nan 8.310 nan 0.000 0.512 210 M N 4.052 123.696 119.600 0.074 0.000 2.181 210 M HA 0.479 4.959 4.480 0.000 0.000 0.323 210 M C -1.865 174.568 176.300 0.222 0.000 1.004 210 M CA -0.611 54.813 55.300 0.206 0.000 0.941 210 M CB 0.506 33.278 32.600 0.288 0.000 1.579 210 M HN 0.521 nan 8.290 nan 0.000 0.427 211 L N 4.090 125.467 121.223 0.258 0.000 2.325 211 L HA 0.770 5.110 4.340 0.000 0.000 0.279 211 L C 0.465 177.476 176.870 0.235 0.000 1.054 211 L CA -0.798 54.152 54.840 0.184 0.000 0.804 211 L CB 1.526 43.678 42.059 0.155 0.000 1.200 211 L HN 0.843 nan 8.230 nan 0.000 0.436 212 G N 1.581 110.392 108.800 0.018 0.000 2.448 212 G HA2 0.728 4.688 3.960 0.000 0.000 0.324 212 G HA3 0.728 4.688 3.960 0.000 0.000 0.324 212 G C -1.461 173.163 174.900 -0.461 0.000 1.203 212 G CA -0.268 44.810 45.100 -0.036 0.000 0.954 212 G HN 0.276 nan 8.290 nan 0.000 0.480 213 F N 0.157 119.940 119.950 -0.277 0.000 2.576 213 F HA 0.668 5.195 4.527 0.000 0.000 0.313 213 F C -0.111 175.480 175.800 -0.348 0.000 1.078 213 F CA -0.974 56.883 58.000 -0.240 0.000 0.921 213 F CB 2.732 41.599 39.000 -0.222 0.000 1.232 213 F HN 0.401 nan 8.300 nan 0.000 0.459 214 V N 2.309 122.106 119.914 -0.196 0.000 2.789 214 V HA 0.878 4.998 4.120 0.000 0.000 0.311 214 V C -1.226 174.660 176.094 -0.346 0.000 1.073 214 V CA -0.270 61.747 62.300 -0.471 0.000 0.921 214 V CB 2.135 33.528 31.823 -0.717 0.000 1.009 214 V HN 0.915 nan 8.190 nan 0.000 0.426 215 S N 4.473 119.935 115.700 -0.396 0.000 2.565 215 S HA 0.878 5.348 4.470 0.000 0.000 0.269 215 S C -0.555 173.827 174.600 -0.363 0.000 1.153 215 S CA -0.271 57.732 58.200 -0.328 0.000 0.835 215 S CB 1.548 64.614 63.200 -0.224 0.000 1.122 215 S HN 1.775 nan 8.310 nan 0.000 0.462 216 A N 0.728 123.307 122.820 -0.402 0.000 2.363 216 A HA 0.583 4.903 4.320 0.000 0.000 0.270 216 A C 0.473 177.957 177.584 -0.166 0.000 1.121 216 A CA -0.544 51.243 52.037 -0.418 0.000 0.800 216 A CB -0.604 17.971 19.000 -0.708 0.000 1.052 216 A HN 0.999 nan 8.150 nan 0.000 0.493 217 C N 1.428 120.706 119.300 -0.038 0.000 2.656 217 C HA 0.080 4.540 4.460 0.000 0.000 0.391 217 C C 2.204 177.214 174.990 0.034 0.000 1.300 217 C CA 0.224 59.247 59.018 0.008 0.000 2.302 217 C CB -0.236 27.536 27.740 0.054 0.000 2.655 217 C HN 1.056 nan 8.230 nan 0.000 0.656 218 N N 0.757 119.465 118.700 0.014 0.000 2.635 218 N HA -0.160 4.580 4.740 0.000 0.000 0.191 218 N C 0.491 176.014 175.510 0.021 0.000 1.155 218 N CA 1.069 54.127 53.050 0.013 0.000 0.927 218 N CB -0.247 38.237 38.487 -0.004 0.000 0.976 218 N HN 0.829 nan 8.380 nan 0.000 0.448 219 D N -0.602 119.816 120.400 0.031 0.000 2.349 219 D HA -0.053 4.587 4.640 0.000 0.000 0.214 219 D C -0.156 176.115 176.300 -0.048 0.000 1.063 219 D CA -0.512 53.473 54.000 -0.024 0.000 0.847 219 D CB -0.527 40.243 40.800 -0.049 0.000 0.933 219 D HN 0.190 nan 8.370 nan 0.000 0.513 220 F N 2.489 122.368 119.950 -0.117 0.000 2.456 220 F HA 0.329 4.856 4.527 0.000 0.000 0.358 220 F C 0.576 176.308 175.800 -0.112 0.000 1.095 220 F CA -0.187 57.741 58.000 -0.119 0.000 1.216 220 F CB 0.849 39.814 39.000 -0.059 0.000 1.125 220 F HN -0.043 nan 8.300 nan 0.000 0.549 221 S N 4.749 120.350 115.700 -0.166 0.000 2.651 221 S HA 0.890 5.360 4.470 0.000 0.000 0.279 221 S C -1.022 173.594 174.600 0.026 0.000 1.148 221 S CA -0.512 57.674 58.200 -0.023 0.000 0.837 221 S CB 1.578 64.751 63.200 -0.044 0.000 1.138 221 S HN 0.912 nan 8.310 nan 0.000 0.478 222 V N -1.340 118.600 119.914 0.044 0.000 3.078 222 V HA 0.980 5.100 4.120 0.000 0.000 0.311 222 V C -0.802 175.225 176.094 -0.111 0.000 1.138 222 V CA -1.164 61.151 62.300 0.025 0.000 1.007 222 V CB 1.460 33.143 31.823 -0.233 0.000 1.045 222 V HN 1.447 nan 8.190 nan 0.000 0.432 223 R N 2.200 122.696 120.500 -0.007 0.000 2.752 223 R HA 0.801 5.141 4.340 0.000 0.000 0.271 223 R C -0.993 175.384 176.300 0.127 0.000 1.026 223 R CA -1.098 55.006 56.100 0.006 0.000 0.901 223 R CB 1.612 31.782 30.300 -0.216 0.000 1.243 223 R HN 1.076 nan 8.270 nan 0.000 0.463 224 L N 1.359 122.638 121.223 0.094 0.000 3.000 224 L HA -0.169 4.171 4.340 0.000 0.000 0.682 224 L C -0.839 176.052 176.870 0.035 0.000 1.047 224 L CA -0.236 54.601 54.840 -0.005 0.000 1.334 224 L CB -0.302 41.613 42.059 -0.241 0.000 1.859 224 L HN 0.693 nan 8.230 nan 0.000 0.890 225 L N 5.269 126.494 121.223 0.003 0.000 2.540 225 L HA 0.304 4.644 4.340 0.000 0.000 0.276 225 L C 0.675 177.435 176.870 -0.184 0.000 1.212 225 L CA 1.061 55.740 54.840 -0.270 0.000 0.893 225 L CB 0.496 42.441 42.059 -0.190 0.000 1.138 225 L HN 0.577 nan 8.230 nan 0.000 0.491 226 R N 2.302 122.676 120.500 -0.209 0.000 2.781 226 R HA 0.549 4.889 4.340 0.000 0.000 0.269 226 R C -1.298 174.965 176.300 -0.062 0.000 1.025 226 R CA -0.983 55.052 56.100 -0.108 0.000 0.914 226 R CB 0.783 31.029 30.300 -0.090 0.000 1.236 226 R HN 0.446 nan 8.270 nan 0.000 0.465 227 D N 0.932 121.303 120.400 -0.048 0.000 2.345 227 D HA 0.089 4.729 4.640 0.000 0.000 0.247 227 D C -0.517 175.684 176.300 -0.166 0.000 1.108 227 D CA 0.322 54.292 54.000 -0.050 0.000 0.894 227 D CB 1.895 42.683 40.800 -0.020 0.000 1.203 227 D HN 0.411 nan 8.370 nan 0.000 0.430 228 T N -0.193 114.151 114.554 -0.350 0.000 2.910 228 T HA 0.123 4.473 4.350 0.000 0.000 0.293 228 T C 1.464 176.069 174.700 -0.157 0.000 1.015 228 T CA -0.419 61.419 62.100 -0.435 0.000 1.094 228 T CB 0.632 68.949 68.868 -0.919 0.000 0.968 228 T HN 0.420 nan 8.240 nan 0.000 0.521 229 T N 1.027 115.559 114.554 -0.036 0.000 3.148 229 T HA 0.061 4.411 4.350 0.000 0.000 0.253 229 T C 1.195 175.948 174.700 0.088 0.000 1.134 229 T CA 0.566 62.693 62.100 0.044 0.000 1.051 229 T CB -0.391 68.517 68.868 0.068 0.000 0.959 229 T HN 0.812 nan 8.240 nan 0.000 0.525 230 H N -0.019 118.974 119.070 -0.129 0.000 2.547 230 H HA 0.487 5.043 4.556 0.000 0.000 0.274 230 H C -0.315 175.003 175.328 -0.016 0.000 1.024 230 H CA -0.237 55.770 56.048 -0.068 0.000 1.155 230 H CB 0.150 29.838 29.762 -0.123 0.000 1.344 230 H HN 0.323 nan 8.280 nan 0.000 0.598 231 I N 0.228 120.841 120.570 0.073 0.000 2.828 231 I HA 0.207 4.377 4.170 0.000 0.000 0.295 231 I C -1.205 174.932 176.117 0.034 0.000 1.459 231 I CA -0.418 60.916 61.300 0.057 0.000 1.015 231 I CB 1.955 40.001 38.000 0.076 0.000 1.345 231 I HN 0.037 nan 8.210 nan 0.000 0.449 232 S N 4.993 120.710 115.700 0.029 0.000 2.636 232 S HA 0.812 5.282 4.470 0.000 0.000 0.268 232 S C -1.770 172.841 174.600 0.019 0.000 1.159 232 S CA -0.711 57.502 58.200 0.021 0.000 0.815 232 S CB 1.854 65.062 63.200 0.013 0.000 1.130 232 S HN 0.941 nan 8.310 nan 0.000 0.471 233 Q N 0.385 120.194 119.800 0.016 0.000 2.379 233 Q HA 0.720 5.060 4.340 0.000 0.000 0.278 233 Q C -1.280 174.726 176.000 0.010 0.000 1.068 233 Q CA -0.774 55.037 55.803 0.014 0.000 0.816 233 Q CB 1.909 30.657 28.738 0.015 0.000 1.387 233 Q HN 0.583 nan 8.270 nan 0.000 0.413 234 S N 1.086 116.791 115.700 0.009 0.000 2.592 234 S HA 0.548 5.018 4.470 0.000 0.000 0.271 234 S C 0.322 174.927 174.600 0.007 0.000 1.326 234 S CA 0.116 58.320 58.200 0.007 0.000 1.024 234 S CB 0.918 64.121 63.200 0.005 0.000 0.921 234 S HN 0.773 nan 8.310 nan 0.000 0.527 235 A N 0.000 122.824 122.820 0.006 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 0.006 0.000 0.836 235 A CB 0.000 19.003 19.000 0.005 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486