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 1vbc_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 3.986 125.207 121.223 -0.003 0.000 2.477 2 L HA 0.484 4.824 4.340 0.000 0.000 0.272 2 L C -1.690 175.178 176.870 -0.003 0.000 1.157 2 L CA -1.366 53.472 54.840 -0.002 0.000 0.889 2 L CB 0.111 42.168 42.059 -0.003 0.000 1.158 2 L HN 0.279 nan 8.230 nan 0.000 0.473 3 P HA 0.148 nan 4.420 nan 0.000 0.264 3 P C -1.048 176.251 177.300 -0.002 0.000 1.229 3 P CA -0.033 63.066 63.100 -0.002 0.000 0.780 3 P CB 0.399 32.098 31.700 -0.001 0.000 0.808 4 V N 1.955 121.868 119.914 -0.003 0.000 2.960 4 V HA 0.690 4.810 4.120 0.000 0.000 0.315 4 V C -0.868 175.225 176.094 -0.003 0.000 1.087 4 V CA -1.211 61.087 62.300 -0.003 0.000 0.982 4 V CB 2.331 34.151 31.823 -0.005 0.000 1.039 4 V HN 0.348 nan 8.190 nan 0.000 0.437 5 L N 2.648 123.870 121.223 -0.002 0.000 2.404 5 L HA 0.567 4.907 4.340 0.000 0.000 0.272 5 L C -0.330 176.539 176.870 -0.002 0.000 0.980 5 L CA -0.430 54.409 54.840 -0.002 0.000 0.836 5 L CB 1.579 43.638 42.059 -0.001 0.000 1.238 5 L HN 0.828 nan 8.230 nan 0.000 0.408 6 N N 3.285 121.984 118.700 -0.003 0.000 2.452 6 N HA 0.089 4.829 4.740 0.000 0.000 0.266 6 N C -0.180 175.329 175.510 -0.000 0.000 1.209 6 N CA 0.220 53.268 53.050 -0.003 0.000 0.929 6 N CB 1.039 39.524 38.487 -0.003 0.000 1.063 6 N HN 0.657 nan 8.380 nan 0.000 0.472 7 T N -0.710 113.844 114.554 0.001 0.000 2.902 7 T HA 0.367 4.717 4.350 0.000 0.000 0.280 7 T C -2.471 172.232 174.700 0.005 0.000 0.992 7 T CA -1.795 60.307 62.100 0.003 0.000 1.015 7 T CB 0.958 69.829 68.868 0.005 0.000 1.044 7 T HN 0.215 nan 8.240 nan 0.000 0.520 8 P HA 0.220 nan 4.420 nan 0.000 0.264 8 P C 1.173 178.480 177.300 0.011 0.000 1.179 8 P CA 1.194 64.299 63.100 0.007 0.000 0.763 8 P CB -0.121 31.583 31.700 0.006 0.000 0.806 9 G N 1.433 110.241 108.800 0.013 0.000 2.258 9 G HA2 -0.255 3.705 3.960 0.000 0.000 0.233 9 G HA3 -0.255 3.705 3.960 0.000 0.000 0.233 9 G C 0.415 175.328 174.900 0.022 0.000 1.006 9 G CA 0.097 45.209 45.100 0.020 0.000 0.620 9 G HN 0.655 nan 8.290 nan 0.000 0.511 10 S N 1.712 117.420 115.700 0.013 0.000 2.673 10 S HA 0.316 4.786 4.470 0.000 0.000 0.308 10 S C 1.204 175.811 174.600 0.012 0.000 1.246 10 S CA 0.852 59.056 58.200 0.007 0.000 1.077 10 S CB 0.158 63.359 63.200 0.001 0.000 0.814 10 S HN 0.711 nan 8.310 nan 0.000 0.503 11 N N 0.201 118.909 118.700 0.013 0.000 2.878 11 N HA -0.165 4.575 4.740 0.000 0.000 0.247 11 N C 0.052 175.590 175.510 0.046 0.000 1.021 11 N CA 1.160 54.223 53.050 0.022 0.000 0.873 11 N CB -1.083 37.413 38.487 0.014 0.000 1.128 11 N HN 0.928 nan 8.380 nan 0.000 0.571 12 Q N -0.192 119.644 119.800 0.059 0.000 2.256 12 Q HA 0.363 4.703 4.340 0.000 0.000 0.232 12 Q C -0.694 175.402 176.000 0.160 0.000 0.965 12 Q CA -0.430 55.422 55.803 0.083 0.000 0.908 12 Q CB 0.962 29.732 28.738 0.053 0.000 1.209 12 Q HN 0.245 nan 8.270 nan 0.000 0.489 13 Y N 2.162 122.471 120.300 0.015 0.000 2.345 13 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 13 Y C -1.846 174.065 175.900 0.019 0.000 0.959 13 Y CA -1.868 56.245 58.100 0.022 0.000 1.204 13 Y CB 1.109 39.578 38.460 0.015 0.000 1.135 13 Y HN 0.695 nan 8.280 nan 0.000 0.477 14 L N 6.587 127.694 121.223 -0.193 0.000 2.255 14 L HA 0.370 4.710 4.340 0.000 0.000 0.289 14 L C 1.019 177.614 176.870 -0.458 0.000 1.046 14 L CA 0.432 55.087 54.840 -0.310 0.000 0.816 14 L CB 0.949 42.948 42.059 -0.099 0.000 1.197 14 L HN 0.821 nan 8.230 nan 0.000 0.427 15 T N 1.678 115.859 114.554 -0.621 0.000 2.714 15 T HA -0.216 4.134 4.350 0.000 0.000 0.268 15 T C 1.583 176.200 174.700 -0.137 0.000 1.036 15 T CA 2.237 64.112 62.100 -0.375 0.000 1.148 15 T CB -0.090 68.618 68.868 -0.267 0.000 0.856 15 T HN 0.690 nan 8.240 nan 0.000 0.462 16 S N 1.080 116.704 115.700 -0.125 0.000 2.607 16 S HA 0.012 4.482 4.470 0.000 0.000 0.224 16 S C 0.511 175.073 174.600 -0.065 0.000 0.969 16 S CA -0.176 57.978 58.200 -0.077 0.000 0.927 16 S CB -0.329 62.825 63.200 -0.076 0.000 0.772 16 S HN 0.691 nan 8.310 nan 0.000 0.533 17 D N 1.044 121.413 120.400 -0.051 0.000 2.358 17 D HA 0.095 4.735 4.640 0.000 0.000 0.244 17 D C -0.223 175.997 176.300 -0.134 0.000 1.163 17 D CA -0.419 53.526 54.000 -0.092 0.000 0.945 17 D CB 0.281 41.061 40.800 -0.034 0.000 1.152 17 D HN -0.124 nan 8.370 nan 0.000 0.451 18 N N -0.011 118.504 118.700 -0.309 0.000 2.746 18 N HA 0.216 4.956 4.740 0.000 0.000 0.250 18 N C -1.837 173.463 175.510 -0.351 0.000 1.146 18 N CA -0.379 52.521 53.050 -0.250 0.000 0.828 18 N CB -0.140 38.250 38.487 -0.161 0.000 1.158 18 N HN 0.424 nan 8.380 nan 0.000 0.519 19 H N -0.484 118.602 119.070 0.027 0.000 2.865 19 H HA 0.361 4.917 4.556 0.000 0.000 0.372 19 H C -0.309 175.027 175.328 0.013 0.000 1.173 19 H CA -0.815 55.246 56.048 0.020 0.000 1.147 19 H CB 1.709 31.486 29.762 0.025 0.000 1.805 19 H HN 0.232 nan 8.280 nan 0.000 0.553 20 Q N 0.830 120.723 119.800 0.154 0.000 2.443 20 Q HA 0.443 4.783 4.340 0.000 0.000 0.232 20 Q C -0.591 175.441 176.000 0.053 0.000 1.026 20 Q CA -0.248 55.600 55.803 0.075 0.000 0.924 20 Q CB 1.167 29.935 28.738 0.050 0.000 1.256 20 Q HN 0.716 nan 8.270 nan 0.000 0.519 21 S N -0.699 115.016 115.700 0.025 0.000 2.552 21 S HA 0.505 4.975 4.470 0.000 0.000 0.272 21 S C -2.840 171.758 174.600 -0.003 0.000 1.150 21 S CA -1.443 56.760 58.200 0.006 0.000 0.849 21 S CB 0.353 63.554 63.200 0.001 0.000 1.113 21 S HN 0.457 nan 8.310 nan 0.000 0.458 22 P HA 0.244 nan 4.420 nan 0.000 0.264 22 P C -0.350 176.943 177.300 -0.012 0.000 1.193 22 P CA -0.291 62.803 63.100 -0.010 0.000 0.763 22 P CB -0.089 31.603 31.700 -0.013 0.000 0.810 23 C N 3.175 122.471 119.300 -0.007 0.000 2.540 23 C HA 0.395 4.855 4.460 0.000 0.000 0.377 23 C C 1.922 176.904 174.990 -0.014 0.000 1.274 23 C CA 0.155 59.166 59.018 -0.011 0.000 1.718 23 C CB -1.448 26.291 27.740 -0.001 0.000 2.391 23 C HN 0.769 nan 8.230 nan 0.000 0.565 24 A N 5.559 128.363 122.820 -0.027 0.000 2.019 24 A HA 0.056 4.376 4.320 0.000 0.000 0.219 24 A C 0.926 178.498 177.584 -0.020 0.000 1.164 24 A CA 1.218 53.239 52.037 -0.027 0.000 0.644 24 A CB -0.222 18.754 19.000 -0.041 0.000 0.805 24 A HN 0.865 nan 8.150 nan 0.000 0.449 25 I N 1.247 121.803 120.570 -0.023 0.000 2.555 25 I HA 0.226 4.396 4.170 0.000 0.000 0.275 25 I C -2.620 173.531 176.117 0.056 0.000 1.082 25 I CA -2.045 59.261 61.300 0.011 0.000 1.167 25 I CB 1.430 39.409 38.000 -0.036 0.000 1.312 25 I HN -0.006 nan 8.210 nan 0.000 0.493 26 P HA 0.043 nan 4.420 nan 0.000 0.266 26 P C 0.279 177.631 177.300 0.088 0.000 1.195 26 P CA 0.287 63.422 63.100 0.059 0.000 0.768 26 P CB 0.472 32.194 31.700 0.037 0.000 0.838 27 E N -0.621 119.628 120.200 0.082 0.000 2.805 27 E HA -0.272 4.078 4.350 0.000 0.000 0.266 27 E C -0.035 176.627 176.600 0.103 0.000 1.092 27 E CA 0.580 57.025 56.400 0.075 0.000 0.781 27 E CB -2.066 27.657 29.700 0.039 0.000 1.379 27 E HN 0.546 nan 8.360 nan 0.000 0.433 28 F N 2.002 121.951 119.950 -0.002 0.000 2.612 28 F HA -0.002 4.525 4.527 0.000 0.000 0.389 28 F C 0.885 176.684 175.800 -0.002 0.000 1.055 28 F CA 0.186 58.185 58.000 -0.002 0.000 1.232 28 F CB 0.420 39.419 39.000 -0.002 0.000 1.044 28 F HN -0.203 nan 8.300 nan 0.000 0.560 29 D N 6.164 126.235 120.400 -0.548 0.000 2.383 29 D HA 0.118 4.758 4.640 0.000 0.000 0.245 29 D C -0.543 175.480 176.300 -0.462 0.000 1.263 29 D CA -0.052 53.712 54.000 -0.393 0.000 0.936 29 D CB 0.341 40.948 40.800 -0.322 0.000 1.053 29 D HN 0.299 nan 8.370 nan 0.000 0.507 30 V N 4.015 123.895 119.914 -0.056 0.000 2.585 30 V HA 0.012 4.132 4.120 0.000 0.000 0.296 30 V C 1.014 177.137 176.094 0.048 0.000 1.035 30 V CA 0.031 62.420 62.300 0.149 0.000 1.084 30 V CB 1.127 33.073 31.823 0.205 0.000 0.953 30 V HN 0.554 nan 8.190 nan 0.000 0.483 31 T N 8.362 122.965 114.554 0.082 0.000 2.853 31 T HA 0.177 4.527 4.350 0.000 0.000 0.298 31 T C -1.874 172.849 174.700 0.039 0.000 0.978 31 T CA -0.482 61.642 62.100 0.039 0.000 1.152 31 T CB 0.495 69.393 68.868 0.051 0.000 0.914 31 T HN 0.600 nan 8.240 nan 0.000 0.539 32 P HA 0.237 nan 4.420 nan 0.000 0.269 32 P C -2.376 174.935 177.300 0.018 0.000 1.215 32 P CA -1.312 61.798 63.100 0.017 0.000 0.780 32 P CB -0.595 31.109 31.700 0.007 0.000 0.898 33 P HA 0.168 nan 4.420 nan 0.000 0.268 33 P C -0.171 177.133 177.300 0.008 0.000 1.205 33 P CA 0.107 63.215 63.100 0.012 0.000 0.771 33 P CB 0.196 31.902 31.700 0.010 0.000 0.858 34 I N -1.901 118.673 120.570 0.006 0.000 2.707 34 I HA 0.459 4.629 4.170 0.000 0.000 0.309 34 I C -0.035 176.083 176.117 0.002 0.000 1.001 34 I CA -1.118 60.184 61.300 0.003 0.000 1.129 34 I CB 1.573 39.575 38.000 0.003 0.000 1.308 34 I HN 0.017 nan 8.210 nan 0.000 0.466 35 D N 5.174 125.575 120.400 0.000 0.000 2.441 35 D HA 0.256 4.896 4.640 0.000 0.000 0.243 35 D C -0.104 176.195 176.300 -0.002 0.000 1.257 35 D CA 0.035 54.035 54.000 -0.001 0.000 1.027 35 D CB -0.157 40.642 40.800 -0.002 0.000 1.084 35 D HN 0.433 nan 8.370 nan 0.000 0.514 36 I N 4.622 125.191 120.570 -0.002 0.000 2.441 36 I HA 0.183 4.353 4.170 0.000 0.000 0.287 36 I C -1.448 174.667 176.117 -0.005 0.000 1.049 36 I CA -1.766 59.532 61.300 -0.003 0.000 1.381 36 I CB 0.647 38.646 38.000 -0.002 0.000 1.409 36 I HN 0.230 nan 8.210 nan 0.000 0.523 37 P HA 0.178 nan 4.420 nan 0.000 0.272 37 P C 0.564 177.859 177.300 -0.009 0.000 1.223 37 P CA 0.046 63.141 63.100 -0.008 0.000 0.784 37 P CB 0.727 32.422 31.700 -0.008 0.000 0.923 38 G N 0.009 108.802 108.800 -0.011 0.000 2.132 38 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 38 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 38 G C 0.049 174.941 174.900 -0.012 0.000 1.000 38 G CA -0.116 44.977 45.100 -0.013 0.000 0.693 38 G HN 0.712 nan 8.290 nan 0.000 0.515 39 E N -0.013 120.180 120.200 -0.011 0.000 2.384 39 E HA 0.429 4.779 4.350 0.000 0.000 0.266 39 E C 0.240 176.833 176.600 -0.013 0.000 1.012 39 E CA -0.324 56.070 56.400 -0.011 0.000 0.901 39 E CB 0.780 30.475 29.700 -0.009 0.000 0.967 39 E HN 0.165 nan 8.360 nan 0.000 0.435 40 V N 5.513 125.420 119.914 -0.013 0.000 2.513 40 V HA 0.198 4.318 4.120 0.000 0.000 0.299 40 V C 0.706 176.793 176.094 -0.012 0.000 1.035 40 V CA -0.654 61.637 62.300 -0.014 0.000 0.889 40 V CB 1.644 33.458 31.823 -0.016 0.000 0.988 40 V HN 0.711 nan 8.190 nan 0.000 0.440 41 K N 1.984 122.377 120.400 -0.012 0.000 2.370 41 K HA 0.257 4.577 4.320 0.000 0.000 0.194 41 K C 0.335 176.930 176.600 -0.008 0.000 1.070 41 K CA 0.252 56.533 56.287 -0.009 0.000 0.998 41 K CB 0.458 32.953 32.500 -0.009 0.000 0.911 41 K HN 0.615 nan 8.250 nan 0.000 0.533 42 N N 0.669 119.362 118.700 -0.011 0.000 2.369 42 N HA 0.119 4.859 4.740 0.000 0.000 0.287 42 N C 0.614 176.115 175.510 -0.015 0.000 1.067 42 N CA -0.081 52.963 53.050 -0.010 0.000 0.888 42 N CB 1.329 39.808 38.487 -0.013 0.000 1.616 42 N HN -0.289 nan 8.380 nan 0.000 0.482 43 M N 1.943 121.538 119.600 -0.008 0.000 2.260 43 M HA -0.101 4.379 4.480 0.000 0.000 0.261 43 M C 1.618 177.903 176.300 -0.025 0.000 1.066 43 M CA 1.205 56.502 55.300 -0.006 0.000 1.082 43 M CB -0.579 32.039 32.600 0.031 0.000 1.388 43 M HN 0.589 nan 8.290 nan 0.000 0.419 44 M N -0.141 119.436 119.600 -0.039 0.000 2.358 44 M HA -0.134 4.346 4.480 0.000 0.000 0.264 44 M C 1.788 178.056 176.300 -0.054 0.000 1.064 44 M CA 1.208 56.482 55.300 -0.044 0.000 1.093 44 M CB -1.210 31.379 32.600 -0.018 0.000 1.401 44 M HN 0.335 nan 8.290 nan 0.000 0.440 45 E N 0.239 120.413 120.200 -0.043 0.000 2.130 45 E HA -0.205 4.145 4.350 0.000 0.000 0.196 45 E C 2.023 178.588 176.600 -0.058 0.000 0.998 45 E CA 1.211 57.583 56.400 -0.047 0.000 0.806 45 E CB -0.225 29.454 29.700 -0.035 0.000 0.738 45 E HN 0.493 nan 8.360 nan 0.000 0.459 46 L N -0.066 121.126 121.223 -0.051 0.000 2.109 46 L HA -0.039 4.301 4.340 0.000 0.000 0.207 46 L C 2.499 179.322 176.870 -0.078 0.000 1.086 46 L CA 0.804 55.613 54.840 -0.051 0.000 0.760 46 L CB -0.411 41.631 42.059 -0.028 0.000 0.910 46 L HN 0.092 nan 8.230 nan 0.000 0.437 47 A N -0.250 122.509 122.820 -0.102 0.000 2.121 47 A HA -0.128 4.192 4.320 0.000 0.000 0.218 47 A C 2.081 179.527 177.584 -0.231 0.000 1.154 47 A CA 1.025 52.956 52.037 -0.175 0.000 0.679 47 A CB -0.325 18.544 19.000 -0.218 0.000 0.795 47 A HN 0.438 nan 8.150 nan 0.000 0.458 48 E N -0.546 119.550 120.200 -0.174 0.000 2.435 48 E HA 0.090 4.440 4.350 0.000 0.000 0.195 48 E C -0.289 176.225 176.600 -0.143 0.000 1.029 48 E CA -0.093 56.206 56.400 -0.168 0.000 0.865 48 E CB 0.031 29.660 29.700 -0.119 0.000 0.833 48 E HN 0.631 nan 8.360 nan 0.000 0.510 49 I N 2.467 122.965 120.570 -0.121 0.000 2.416 49 I HA 0.010 4.180 4.170 0.000 0.000 0.288 49 I C 0.180 176.234 176.117 -0.106 0.000 1.051 49 I CA -0.517 60.721 61.300 -0.102 0.000 1.375 49 I CB 0.547 38.502 38.000 -0.075 0.000 1.407 49 I HN -0.203 nan 8.210 nan 0.000 0.516 50 D N 5.083 125.415 120.400 -0.112 0.000 2.493 50 D HA 0.106 4.746 4.640 0.000 0.000 0.240 50 D C 0.066 176.391 176.300 0.042 0.000 1.142 50 D CA 0.631 54.585 54.000 -0.076 0.000 0.872 50 D CB 0.755 41.460 40.800 -0.158 0.000 1.173 50 D HN 0.604 nan 8.370 nan 0.000 0.467 51 T N -0.353 114.259 114.554 0.097 0.000 2.900 51 T HA 0.442 4.792 4.350 0.000 0.000 0.295 51 T C 0.339 175.080 174.700 0.068 0.000 1.044 51 T CA -1.024 61.147 62.100 0.118 0.000 0.995 51 T CB 1.289 70.166 68.868 0.016 0.000 1.072 51 T HN 0.191 nan 8.240 nan 0.000 0.473 52 M N 2.591 122.130 119.600 -0.101 0.000 2.246 52 M HA 0.270 4.750 4.480 0.000 0.000 0.350 52 M C -0.364 175.890 176.300 -0.077 0.000 1.406 52 M CA -0.167 54.870 55.300 -0.439 0.000 1.089 52 M CB 0.014 32.271 32.600 -0.571 0.000 1.782 52 M HN 0.573 nan 8.290 nan 0.000 0.457 53 I N 7.685 128.194 120.570 -0.103 0.000 2.471 53 I HA 0.143 4.313 4.170 0.000 0.000 0.286 53 I C -1.717 174.459 176.117 0.099 0.000 1.079 53 I CA -1.857 59.465 61.300 0.037 0.000 1.398 53 I CB 0.471 38.492 38.000 0.034 0.000 1.403 53 I HN 0.416 nan 8.210 nan 0.000 0.530 54 P HA 0.101 nan 4.420 nan 0.000 0.231 54 P C 0.873 178.087 177.300 -0.143 0.000 1.756 54 P CA 0.107 63.012 63.100 -0.325 0.000 0.990 54 P CB -0.038 31.419 31.700 -0.406 0.000 1.973 55 L N -0.501 120.696 121.223 -0.043 0.000 2.349 55 L HA -0.118 4.222 4.340 0.000 0.000 0.220 55 L C 1.100 177.958 176.870 -0.020 0.000 1.130 55 L CA 1.046 55.893 54.840 0.012 0.000 0.791 55 L CB -0.352 41.755 42.059 0.079 0.000 0.918 55 L HN 0.208 nan 8.230 nan 0.000 0.444 56 N N 0.093 118.755 118.700 -0.064 0.000 2.776 56 N HA 0.202 4.942 4.740 0.000 0.000 0.245 56 N C -0.311 175.148 175.510 -0.085 0.000 1.121 56 N CA -0.146 52.870 53.050 -0.057 0.000 0.852 56 N CB 0.639 39.103 38.487 -0.038 0.000 1.142 56 N HN 0.042 nan 8.380 nan 0.000 0.514 57 L N 1.508 122.688 121.223 -0.071 0.000 2.912 57 L HA 0.292 4.633 4.340 0.000 0.000 0.240 57 L C 0.449 177.287 176.870 -0.053 0.000 1.262 57 L CA -0.265 54.530 54.840 -0.076 0.000 1.058 57 L CB -0.130 41.885 42.059 -0.073 0.000 1.383 57 L HN 0.246 nan 8.230 nan 0.000 0.512 58 E N 0.199 120.373 120.200 -0.043 0.000 2.415 58 E HA -0.051 4.299 4.350 0.000 0.000 0.262 58 E C 1.165 177.746 176.600 -0.033 0.000 1.038 58 E CA 0.100 56.481 56.400 -0.031 0.000 0.921 58 E CB 1.220 30.906 29.700 -0.023 0.000 0.950 58 E HN 0.099 nan 8.360 nan 0.000 0.438 59 S N 2.343 118.028 115.700 -0.026 0.000 2.472 59 S HA -0.316 4.154 4.470 0.000 0.000 0.292 59 S C 1.756 176.339 174.600 -0.028 0.000 1.175 59 S CA 2.946 61.131 58.200 -0.025 0.000 1.249 59 S CB -0.388 62.801 63.200 -0.017 0.000 1.208 59 S HN 0.733 nan 8.310 nan 0.000 0.442 60 T N -2.543 111.997 114.554 -0.024 0.000 3.067 60 T HA 0.269 4.619 4.350 0.000 0.000 0.257 60 T C 1.534 176.216 174.700 -0.030 0.000 1.105 60 T CA 0.679 62.765 62.100 -0.024 0.000 1.104 60 T CB -0.050 68.808 68.868 -0.017 0.000 0.925 60 T HN 0.224 nan 8.240 nan 0.000 0.498 61 K N 1.763 122.141 120.400 -0.037 0.000 2.166 61 K HA 0.209 4.529 4.320 0.000 0.000 0.201 61 K C 1.186 177.740 176.600 -0.076 0.000 1.052 61 K CA 0.198 56.456 56.287 -0.048 0.000 0.969 61 K CB -0.123 32.349 32.500 -0.046 0.000 0.761 61 K HN 0.651 nan 8.250 nan 0.000 0.459 62 R N 1.651 122.102 120.500 -0.081 0.000 2.734 62 R HA 0.063 4.403 4.340 0.000 0.000 0.266 62 R C -0.309 175.930 176.300 -0.101 0.000 1.044 62 R CA 0.166 56.202 56.100 -0.107 0.000 1.128 62 R CB -0.084 30.160 30.300 -0.093 0.000 1.010 62 R HN 0.098 nan 8.270 nan 0.000 0.461 63 N N -0.495 118.129 118.700 -0.127 0.000 2.721 63 N HA -0.189 4.551 4.740 0.000 0.000 0.249 63 N C -1.006 174.466 175.510 -0.064 0.000 1.072 63 N CA 1.804 54.794 53.050 -0.100 0.000 0.710 63 N CB -0.865 37.571 38.487 -0.085 0.000 0.993 63 N HN 0.817 nan 8.380 nan 0.000 0.547 64 T N -0.915 113.599 114.554 -0.067 0.000 2.841 64 T HA 0.389 4.739 4.350 0.000 0.000 0.296 64 T C 1.353 176.055 174.700 0.004 0.000 1.166 64 T CA -0.620 61.465 62.100 -0.026 0.000 1.007 64 T CB 1.204 70.055 68.868 -0.028 0.000 1.253 64 T HN -0.107 nan 8.240 nan 0.000 0.511 65 M N 0.994 120.627 119.600 0.056 0.000 2.358 65 M HA -0.055 4.425 4.480 0.000 0.000 0.264 65 M C 1.075 177.450 176.300 0.125 0.000 1.064 65 M CA 1.436 56.819 55.300 0.138 0.000 1.093 65 M CB -0.579 32.080 32.600 0.099 0.000 1.401 65 M HN 0.586 nan 8.290 nan 0.000 0.440 66 D N 0.749 121.172 120.400 0.038 0.000 2.310 66 D HA -0.122 4.518 4.640 0.000 0.000 0.212 66 D C 1.914 178.195 176.300 -0.032 0.000 0.965 66 D CA 0.922 54.931 54.000 0.016 0.000 0.879 66 D CB -0.232 40.568 40.800 -0.001 0.000 0.921 66 D HN 0.550 nan 8.370 nan 0.000 0.510 67 M N -1.373 118.150 119.600 -0.129 0.000 2.358 67 M HA -0.158 4.322 4.480 0.000 0.000 0.264 67 M C 1.151 177.262 176.300 -0.316 0.000 1.064 67 M CA 1.396 56.539 55.300 -0.261 0.000 1.093 67 M CB -0.510 31.845 32.600 -0.407 0.000 1.401 67 M HN -0.113 nan 8.290 nan 0.000 0.440 68 Y N 1.228 121.504 120.300 -0.041 0.000 2.482 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.270 68 Y C 0.361 176.235 175.900 -0.043 0.000 1.152 68 Y CA -0.025 58.038 58.100 -0.062 0.000 1.292 68 Y CB 0.149 38.556 38.460 -0.089 0.000 1.070 68 Y HN 0.220 nan 8.280 nan 0.000 0.528 69 R N 0.741 121.298 120.500 0.095 0.000 2.239 69 R HA 0.457 4.798 4.340 0.000 0.000 0.332 69 R C -1.178 175.156 176.300 0.057 0.000 0.988 69 R CA -0.503 55.642 56.100 0.074 0.000 0.859 69 R CB 1.389 31.724 30.300 0.059 0.000 1.148 69 R HN -0.150 nan 8.270 nan 0.000 0.482 70 V N 3.140 123.101 119.914 0.078 0.000 2.406 70 V HA 0.138 4.258 4.120 0.000 0.000 0.272 70 V C 0.469 176.607 176.094 0.074 0.000 1.043 70 V CA -0.447 61.894 62.300 0.068 0.000 0.915 70 V CB 1.522 33.393 31.823 0.080 0.000 0.988 70 V HN 0.702 nan 8.190 nan 0.000 0.466 71 T N 7.533 122.122 114.554 0.059 0.000 2.779 71 T HA 0.480 4.830 4.350 0.000 0.000 0.296 71 T C -0.073 174.692 174.700 0.108 0.000 0.938 71 T CA 0.014 62.156 62.100 0.069 0.000 1.119 71 T CB 0.059 68.958 68.868 0.051 0.000 0.891 71 T HN 0.342 nan 8.240 nan 0.000 0.526 72 L N 3.101 124.412 121.223 0.147 0.000 2.334 72 L HA 0.762 5.102 4.340 0.000 0.000 0.275 72 L C 0.434 177.417 176.870 0.188 0.000 1.036 72 L CA -0.704 54.284 54.840 0.247 0.000 0.807 72 L CB 1.672 43.930 42.059 0.332 0.000 1.231 72 L HN 0.715 nan 8.230 nan 0.000 0.438 73 S N -1.090 114.708 115.700 0.164 0.000 2.537 73 S HA 0.199 4.669 4.470 0.000 0.000 0.270 73 S C -0.043 174.523 174.600 -0.056 0.000 1.142 73 S CA -0.694 57.537 58.200 0.052 0.000 0.870 73 S CB 1.655 64.876 63.200 0.035 0.000 1.112 73 S HN 0.747 nan 8.310 nan 0.000 0.466 74 D N 1.653 122.022 120.400 -0.051 0.000 2.378 74 D HA -0.062 4.578 4.640 0.000 0.000 0.222 74 D C 1.239 177.466 176.300 -0.122 0.000 0.980 74 D CA 1.197 55.133 54.000 -0.105 0.000 0.907 74 D CB -0.274 40.492 40.800 -0.056 0.000 0.899 74 D HN 0.587 nan 8.370 nan 0.000 0.527 75 S N -1.426 114.220 115.700 -0.089 0.000 2.650 75 S HA 0.565 5.036 4.470 0.000 0.000 0.240 75 S C 0.784 175.345 174.600 -0.065 0.000 1.007 75 S CA -0.307 57.850 58.200 -0.071 0.000 0.984 75 S CB 0.006 63.184 63.200 -0.037 0.000 0.910 75 S HN 0.406 nan 8.310 nan 0.000 0.509 76 A N 1.722 124.487 122.820 -0.093 0.000 2.466 76 A HA 0.344 4.664 4.320 0.000 0.000 0.238 76 A C 0.235 177.810 177.584 -0.016 0.000 1.074 76 A CA -0.140 51.883 52.037 -0.024 0.000 0.774 76 A CB -0.141 18.896 19.000 0.062 0.000 1.015 76 A HN 0.430 nan 8.150 nan 0.000 0.498 77 D N 1.753 122.181 120.400 0.047 0.000 2.349 77 D HA 0.126 4.766 4.640 0.000 0.000 0.266 77 D C 1.083 177.452 176.300 0.115 0.000 1.293 77 D CA 0.098 54.132 54.000 0.056 0.000 0.926 77 D CB 0.050 40.885 40.800 0.059 0.000 1.090 77 D HN 0.416 nan 8.370 nan 0.000 0.502 78 L N 2.892 124.163 121.223 0.081 0.000 2.261 78 L HA -0.195 4.145 4.340 0.000 0.000 0.216 78 L C 2.382 179.360 176.870 0.180 0.000 1.114 78 L CA 1.132 56.062 54.840 0.150 0.000 0.777 78 L CB -0.645 41.448 42.059 0.058 0.000 0.910 78 L HN 0.419 nan 8.230 nan 0.000 0.440 79 S N -1.643 114.130 115.700 0.122 0.000 2.402 79 S HA -0.083 4.387 4.470 0.000 0.000 0.229 79 S C 1.130 175.845 174.600 0.192 0.000 1.021 79 S CA 0.342 58.609 58.200 0.111 0.000 0.974 79 S CB -0.151 63.086 63.200 0.063 0.000 0.800 79 S HN 0.318 nan 8.310 nan 0.000 0.484 80 Q N 2.409 122.329 119.800 0.199 0.000 2.306 80 Q HA 0.477 4.817 4.340 0.000 0.000 0.241 80 Q C -2.691 173.418 176.000 0.182 0.000 0.948 80 Q CA -2.568 53.352 55.803 0.195 0.000 0.886 80 Q CB -0.057 28.744 28.738 0.104 0.000 1.227 80 Q HN 0.229 nan 8.270 nan 0.000 0.457 81 P HA 0.083 nan 4.420 nan 0.000 0.268 81 P C 0.476 177.569 177.300 -0.345 0.000 1.204 81 P CA 0.261 63.048 63.100 -0.521 0.000 0.768 81 P CB 0.545 31.944 31.700 -0.501 0.000 0.842 82 I N 2.144 122.440 120.570 -0.456 0.000 2.286 82 I HA -0.129 4.041 4.170 0.000 0.000 0.245 82 I C 0.880 176.858 176.117 -0.231 0.000 1.104 82 I CA 1.489 62.602 61.300 -0.311 0.000 1.397 82 I CB -0.270 37.477 38.000 -0.422 0.000 1.072 82 I HN 0.323 nan 8.210 nan 0.000 0.417 83 L N -3.037 118.011 121.223 -0.293 0.000 2.582 83 L HA 0.611 4.951 4.340 0.000 0.000 0.257 83 L C -1.359 175.388 176.870 -0.205 0.000 0.974 83 L CA -0.810 53.917 54.840 -0.188 0.000 0.851 83 L CB 1.664 43.654 42.059 -0.115 0.000 1.424 83 L HN -0.286 nan 8.230 nan 0.000 0.412 84 C N 1.905 121.137 119.300 -0.113 0.000 2.626 84 C HA 0.932 5.392 4.460 0.000 0.000 0.310 84 C C -0.563 174.428 174.990 0.001 0.000 1.191 84 C CA -0.615 58.364 59.018 -0.066 0.000 1.517 84 C CB 1.473 29.184 27.740 -0.048 0.000 2.102 84 C HN 1.025 nan 8.230 nan 0.000 0.479 85 L N 1.599 122.849 121.223 0.046 0.000 2.545 85 L HA 0.585 4.925 4.340 0.000 0.000 0.258 85 L C -0.725 176.233 176.870 0.147 0.000 0.942 85 L CA 0.176 55.064 54.840 0.080 0.000 0.855 85 L CB 2.059 44.143 42.059 0.042 0.000 1.374 85 L HN 0.662 nan 8.230 nan 0.000 0.411 86 S N 3.100 118.904 115.700 0.174 0.000 2.537 86 S HA 0.377 4.847 4.470 0.000 0.000 0.275 86 S C -0.132 174.556 174.600 0.146 0.000 1.272 86 S CA -0.405 57.908 58.200 0.189 0.000 1.050 86 S CB 1.230 64.554 63.200 0.206 0.000 0.961 86 S HN 0.517 nan 8.310 nan 0.000 0.496 87 L N 4.537 125.832 121.223 0.121 0.000 2.376 87 L HA 0.202 4.542 4.340 0.000 0.000 0.250 87 L C -0.224 176.770 176.870 0.207 0.000 1.335 87 L CA 0.577 55.513 54.840 0.159 0.000 1.214 87 L CB -0.927 41.237 42.059 0.174 0.000 1.395 87 L HN 0.497 nan 8.230 nan 0.000 0.424 88 S N 3.954 119.764 115.700 0.182 0.000 2.060 88 S HA 0.316 4.786 4.470 0.000 0.000 0.156 88 S C -1.723 172.935 174.600 0.096 0.000 1.690 88 S CA -0.696 57.629 58.200 0.209 0.000 1.238 88 S CB 0.717 64.085 63.200 0.280 0.000 1.150 88 S HN 0.345 nan 8.310 nan 0.000 0.437 89 P HA -0.114 nan 4.420 nan 0.000 0.218 89 P C 1.047 178.279 177.300 -0.113 0.000 1.146 89 P CA 1.041 64.023 63.100 -0.196 0.000 0.813 89 P CB 0.201 31.604 31.700 -0.495 0.000 0.778 90 A N -3.256 119.536 122.820 -0.047 0.000 2.197 90 A HA 0.178 4.498 4.320 0.000 0.000 0.210 90 A C 1.746 179.401 177.584 0.119 0.000 1.180 90 A CA 0.107 52.159 52.037 0.026 0.000 0.846 90 A CB -0.898 18.136 19.000 0.057 0.000 0.884 90 A HN 0.118 nan 8.150 nan 0.000 0.487 91 F N 0.455 120.427 119.950 0.037 0.000 2.453 91 F HA 0.207 4.734 4.527 0.000 0.000 0.284 91 F C 0.652 176.487 175.800 0.058 0.000 1.065 91 F CA 0.005 58.043 58.000 0.063 0.000 1.411 91 F CB 0.276 39.330 39.000 0.091 0.000 1.131 91 F HN 0.134 nan 8.300 nan 0.000 0.582 92 D N 2.290 122.802 120.400 0.186 0.000 2.487 92 D HA -0.028 4.612 4.640 0.000 0.000 0.243 92 D C -1.749 174.543 176.300 -0.014 0.000 1.154 92 D CA -1.175 52.886 54.000 0.102 0.000 0.876 92 D CB 1.457 42.347 40.800 0.151 0.000 1.161 92 D HN 0.055 nan 8.370 nan 0.000 0.478 93 P HA -0.149 nan 4.420 nan 0.000 0.216 93 P C 1.141 178.444 177.300 0.005 0.000 1.150 93 P CA 1.211 64.279 63.100 -0.054 0.000 0.843 93 P CB 0.169 31.835 31.700 -0.057 0.000 0.787 94 R N -0.919 119.591 120.500 0.017 0.000 2.120 94 R HA 0.007 4.347 4.340 0.000 0.000 0.234 94 R C 2.331 178.664 176.300 0.054 0.000 1.123 94 R CA 0.992 57.110 56.100 0.030 0.000 0.975 94 R CB -0.623 29.706 30.300 0.049 0.000 0.866 94 R HN 0.263 nan 8.270 nan 0.000 0.446 95 L N -0.509 120.749 121.223 0.058 0.000 2.357 95 L HA 0.035 4.375 4.340 0.000 0.000 0.211 95 L C 2.380 179.255 176.870 0.009 0.000 1.075 95 L CA 0.494 55.361 54.840 0.045 0.000 0.830 95 L CB -0.276 41.821 42.059 0.064 0.000 0.996 95 L HN 0.200 nan 8.230 nan 0.000 0.467 96 S N -0.811 114.880 115.700 -0.016 0.000 2.423 96 S HA -0.251 4.219 4.470 0.000 0.000 0.238 96 S C 1.662 176.187 174.600 -0.126 0.000 1.028 96 S CA 1.300 59.454 58.200 -0.077 0.000 1.000 96 S CB -0.514 62.580 63.200 -0.177 0.000 0.797 96 S HN 0.479 nan 8.310 nan 0.000 0.487 97 H N 1.609 120.712 119.070 0.055 0.000 2.652 97 H HA 0.251 4.807 4.556 0.000 0.000 0.274 97 H C 0.903 176.263 175.328 0.053 0.000 1.021 97 H CA 0.756 56.839 56.048 0.058 0.000 1.187 97 H CB 0.011 29.765 29.762 -0.013 0.000 1.505 97 H HN 0.680 nan 8.280 nan 0.000 0.530 98 T N -1.952 112.669 114.554 0.112 0.000 2.748 98 T HA -0.014 4.336 4.350 0.000 0.000 0.304 98 T C 1.668 176.390 174.700 0.036 0.000 1.041 98 T CA -0.436 61.699 62.100 0.059 0.000 1.033 98 T CB 1.254 70.118 68.868 -0.007 0.000 0.995 98 T HN -0.039 nan 8.240 nan 0.000 0.536 99 M N 1.022 120.629 119.600 0.012 0.000 2.108 99 M HA 0.011 4.491 4.480 0.000 0.000 0.261 99 M C 1.798 178.080 176.300 -0.029 0.000 1.066 99 M CA 1.350 56.653 55.300 0.005 0.000 1.107 99 M CB -1.460 31.133 32.600 -0.013 0.000 1.356 99 M HN 0.771 nan 8.290 nan 0.000 0.406 100 L N -0.151 121.017 121.223 -0.092 0.000 1.971 100 L HA -0.056 4.284 4.340 0.000 0.000 0.215 100 L C 2.230 179.035 176.870 -0.108 0.000 1.072 100 L CA 2.541 57.284 54.840 -0.161 0.000 0.758 100 L CB -1.553 40.348 42.059 -0.263 0.000 0.889 100 L HN 0.388 nan 8.230 nan 0.000 0.433 101 G N -1.430 107.318 108.800 -0.086 0.000 2.442 101 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 101 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 101 G C 1.459 176.336 174.900 -0.039 0.000 1.141 101 G CA 0.682 45.744 45.100 -0.063 0.000 0.763 101 G HN 0.452 nan 8.290 nan 0.000 0.554 102 E N 0.253 120.458 120.200 0.008 0.000 2.106 102 E HA -0.064 4.286 4.350 0.000 0.000 0.192 102 E C 2.853 179.523 176.600 0.116 0.000 0.984 102 E CA 0.607 57.031 56.400 0.040 0.000 0.806 102 E CB -0.316 29.456 29.700 0.119 0.000 0.750 102 E HN 0.338 nan 8.360 nan 0.000 0.458 103 V N 0.974 120.972 119.914 0.139 0.000 2.379 103 V HA -0.209 3.911 4.120 0.000 0.000 0.245 103 V C 2.345 178.624 176.094 0.308 0.000 1.044 103 V CA 0.962 63.410 62.300 0.247 0.000 1.036 103 V CB -0.370 31.531 31.823 0.131 0.000 0.664 103 V HN 0.151 nan 8.190 nan 0.000 0.453 104 L N 0.561 121.888 121.223 0.172 0.000 2.187 104 L HA -0.112 4.228 4.340 0.000 0.000 0.213 104 L C 2.036 179.001 176.870 0.157 0.000 1.100 104 L CA 1.582 56.543 54.840 0.202 0.000 0.765 104 L CB -0.959 41.157 42.059 0.095 0.000 0.904 104 L HN 0.367 nan 8.230 nan 0.000 0.437 105 N N -1.650 117.039 118.700 -0.019 0.000 2.521 105 N HA -0.109 4.631 4.740 0.000 0.000 0.188 105 N C 0.747 176.087 175.510 -0.284 0.000 1.146 105 N CA 0.584 53.500 53.050 -0.224 0.000 0.893 105 N CB 0.121 38.240 38.487 -0.614 0.000 0.975 105 N HN 0.399 nan 8.380 nan 0.000 0.451 106 Y N -0.951 119.336 120.300 -0.022 0.000 2.485 106 Y HA 0.208 4.758 4.550 0.000 0.000 0.260 106 Y C -0.298 175.358 175.900 -0.406 0.000 1.173 106 Y CA -0.087 57.919 58.100 -0.157 0.000 1.252 106 Y CB 0.179 38.560 38.460 -0.131 0.000 1.123 106 Y HN -0.080 nan 8.280 nan 0.000 0.524 107 Y N -1.726 118.640 120.300 0.112 0.000 2.545 107 Y HA 0.252 4.802 4.550 0.000 0.000 0.348 107 Y C 1.267 177.190 175.900 0.037 0.000 1.002 107 Y CA -0.981 57.164 58.100 0.074 0.000 1.039 107 Y CB 1.766 40.299 38.460 0.122 0.000 1.271 107 Y HN -0.218 nan 8.280 nan 0.000 0.467 108 T N -0.867 113.717 114.554 0.050 0.000 3.035 108 T HA 0.059 4.409 4.350 0.000 0.000 0.259 108 T C -0.242 174.519 174.700 0.101 0.000 1.078 108 T CA 0.839 62.910 62.100 -0.048 0.000 1.132 108 T CB -0.240 68.431 68.868 -0.328 0.000 0.900 108 T HN 0.538 nan 8.240 nan 0.000 0.480 109 H N -0.012 119.199 119.070 0.235 0.000 2.717 109 H HA 0.492 5.048 4.556 0.000 0.000 0.366 109 H C -0.994 174.590 175.328 0.427 0.000 1.132 109 H CA -1.521 54.681 56.048 0.255 0.000 1.180 109 H CB 1.647 31.446 29.762 0.062 0.000 1.678 109 H HN 0.306 nan 8.280 nan 0.000 0.537 110 W N 1.534 123.051 121.300 0.361 0.000 2.864 110 W HA 0.862 5.522 4.660 0.000 0.000 0.343 110 W C -1.745 174.578 176.519 -0.327 0.000 1.109 110 W CA -1.390 55.998 57.345 0.072 0.000 1.192 110 W CB 1.226 30.714 29.460 0.046 0.000 1.426 110 W HN 0.707 nan 8.180 nan 0.000 0.529 111 A N 1.635 123.920 122.820 -0.892 0.000 2.549 111 A HA 0.930 5.250 4.320 0.000 0.000 0.297 111 A C -0.221 176.382 177.584 -1.636 0.000 1.061 111 A CA -0.074 50.946 52.037 -1.695 0.000 0.690 111 A CB 1.197 18.935 19.000 -2.103 0.000 1.287 111 A HN 2.163 nan 8.150 nan 0.000 0.402 112 G N -0.349 107.525 108.800 -1.542 0.000 2.347 112 G HA2 0.481 4.441 3.960 0.000 0.000 0.341 112 G HA3 0.481 4.441 3.960 0.000 0.000 0.341 112 G C -0.619 174.388 174.900 0.178 0.000 1.287 112 G CA -0.196 44.511 45.100 -0.654 0.000 0.984 112 G HN 1.414 nan 8.290 nan 0.000 0.526 113 S N -0.465 115.443 115.700 0.345 0.000 2.525 113 S HA 0.790 5.260 4.470 0.000 0.000 0.290 113 S C 0.243 175.054 174.600 0.353 0.000 1.152 113 S CA -0.561 57.865 58.200 0.376 0.000 1.072 113 S CB 1.277 64.618 63.200 0.235 0.000 1.027 113 S HN 0.611 nan 8.310 nan 0.000 0.500 114 L N 2.521 123.897 121.223 0.255 0.000 2.313 114 L HA 0.670 5.010 4.340 0.000 0.000 0.268 114 L C -0.300 176.579 176.870 0.015 0.000 1.010 114 L CA -0.873 54.001 54.840 0.057 0.000 0.814 114 L CB 1.480 43.570 42.059 0.051 0.000 1.304 114 L HN 0.617 nan 8.230 nan 0.000 0.441 115 K N 0.708 121.013 120.400 -0.159 0.000 2.535 115 K HA 0.534 4.854 4.320 0.000 0.000 0.251 115 K C -1.734 174.687 176.600 -0.297 0.000 0.942 115 K CA -0.610 55.629 56.287 -0.081 0.000 0.798 115 K CB 1.770 34.237 32.500 -0.055 0.000 1.267 115 K HN 0.115 nan 8.250 nan 0.000 0.434 116 F N 1.452 121.354 119.950 -0.079 0.000 2.385 116 F HA 0.298 4.825 4.527 0.000 0.000 0.360 116 F C -0.067 175.508 175.800 -0.375 0.000 1.122 116 F CA -0.406 57.470 58.000 -0.207 0.000 1.090 116 F CB 2.102 41.087 39.000 -0.026 0.000 1.150 116 F HN 0.425 nan 8.300 nan 0.000 0.472 117 T N 4.648 118.964 114.554 -0.397 0.000 2.758 117 T HA 0.500 4.850 4.350 0.000 0.000 0.285 117 T C -0.728 173.667 174.700 -0.509 0.000 0.981 117 T CA -0.423 61.464 62.100 -0.356 0.000 0.965 117 T CB 0.253 68.991 68.868 -0.217 0.000 0.927 117 T HN 0.108 nan 8.240 nan 0.000 0.448 118 F N 2.694 122.586 119.950 -0.097 0.000 2.436 118 F HA 0.559 5.086 4.527 0.000 0.000 0.340 118 F C -0.041 175.756 175.800 -0.005 0.000 1.113 118 F CA -1.289 56.684 58.000 -0.044 0.000 1.022 118 F CB 1.183 40.090 39.000 -0.156 0.000 1.128 118 F HN 0.292 nan 8.300 nan 0.000 0.466 119 L N 5.045 126.536 121.223 0.447 0.000 2.280 119 L HA 0.452 4.792 4.340 0.000 0.000 0.287 119 L C -1.076 176.166 176.870 0.620 0.000 1.023 119 L CA -0.507 54.623 54.840 0.483 0.000 0.819 119 L CB 0.297 42.599 42.059 0.405 0.000 1.212 119 L HN 0.461 nan 8.230 nan 0.000 0.420 120 F N 5.548 125.831 119.950 0.554 0.000 2.466 120 F HA 0.217 4.744 4.527 0.000 0.000 0.363 120 F C 0.585 176.516 175.800 0.218 0.000 1.109 120 F CA -0.266 57.942 58.000 0.347 0.000 1.161 120 F CB 0.342 39.478 39.000 0.227 0.000 1.117 120 F HN 0.533 nan 8.300 nan 0.000 0.539 121 C N 5.727 124.872 119.300 -0.257 0.000 2.404 121 C HA 0.411 4.871 4.460 0.000 0.000 0.325 121 C C 1.349 176.072 174.990 -0.445 0.000 1.363 121 C CA -0.424 58.455 59.018 -0.232 0.000 1.775 121 C CB -1.770 25.925 27.740 -0.075 0.000 2.254 121 C HN 0.982 nan 8.230 nan 0.000 0.568 122 G N 0.995 109.189 108.800 -1.010 0.000 2.588 122 G HA2 0.441 4.401 3.960 0.000 0.000 0.281 122 G HA3 0.441 4.401 3.960 0.000 0.000 0.281 122 G C 0.222 174.992 174.900 -0.217 0.000 1.236 122 G CA 0.025 44.681 45.100 -0.740 0.000 0.969 122 G HN 0.540 nan 8.290 nan 0.000 0.504 123 S N -0.243 115.426 115.700 -0.052 0.000 2.600 123 S HA 0.085 4.555 4.470 0.000 0.000 0.265 123 S C 1.568 176.230 174.600 0.104 0.000 1.325 123 S CA -0.330 57.886 58.200 0.027 0.000 1.002 123 S CB 1.038 64.255 63.200 0.029 0.000 0.921 123 S HN 0.545 nan 8.310 nan 0.000 0.554 124 M N 0.898 120.550 119.600 0.086 0.000 2.358 124 M HA -0.018 4.462 4.480 0.000 0.000 0.264 124 M C 1.091 177.446 176.300 0.092 0.000 1.064 124 M CA 1.549 56.909 55.300 0.101 0.000 1.093 124 M CB -0.841 31.801 32.600 0.070 0.000 1.401 124 M HN 0.714 nan 8.290 nan 0.000 0.440 125 M N 0.192 119.837 119.600 0.076 0.000 2.619 125 M HA 0.114 4.594 4.480 0.000 0.000 0.251 125 M C 0.652 176.993 176.300 0.068 0.000 1.106 125 M CA 0.256 55.591 55.300 0.058 0.000 1.086 125 M CB -1.238 31.387 32.600 0.041 0.000 1.465 125 M HN 0.182 nan 8.290 nan 0.000 0.506 126 A N 1.273 124.166 122.820 0.122 0.000 2.320 126 A HA 0.467 4.787 4.320 0.000 0.000 0.287 126 A C 0.676 178.296 177.584 0.059 0.000 1.181 126 A CA -0.348 51.775 52.037 0.143 0.000 0.831 126 A CB 0.125 19.309 19.000 0.308 0.000 1.102 126 A HN 0.441 nan 8.150 nan 0.000 0.513 127 T N -0.277 114.253 114.554 -0.041 0.000 2.919 127 T HA 0.914 5.264 4.350 0.000 0.000 0.282 127 T C 0.083 174.636 174.700 -0.246 0.000 1.020 127 T CA -0.263 61.746 62.100 -0.152 0.000 0.994 127 T CB 1.861 70.672 68.868 -0.095 0.000 1.180 127 T HN 2.188 nan 8.240 nan 0.000 0.566 128 G N 0.136 108.761 108.800 -0.292 0.000 2.358 128 G HA2 0.464 4.424 3.960 0.000 0.000 0.301 128 G HA3 0.464 4.424 3.960 0.000 0.000 0.301 128 G C -2.122 172.606 174.900 -0.286 0.000 1.539 128 G CA -1.067 43.869 45.100 -0.273 0.000 0.893 128 G HN 0.760 nan 8.290 nan 0.000 0.636 129 K N 0.371 120.677 120.400 -0.157 0.000 2.426 129 K HA 0.669 4.989 4.320 0.000 0.000 0.254 129 K C -0.803 175.775 176.600 -0.036 0.000 0.936 129 K CA -0.671 55.547 56.287 -0.115 0.000 0.801 129 K CB 2.546 35.026 32.500 -0.033 0.000 1.139 129 K HN 0.401 nan 8.250 nan 0.000 0.424 130 I N 3.409 123.955 120.570 -0.040 0.000 2.509 130 I HA 0.338 4.508 4.170 0.000 0.000 0.293 130 I C -0.816 175.382 176.117 0.134 0.000 1.020 130 I CA -1.112 60.206 61.300 0.030 0.000 1.088 130 I CB 1.906 39.888 38.000 -0.031 0.000 1.267 130 I HN 0.399 nan 8.210 nan 0.000 0.430 131 L N 7.332 128.627 121.223 0.120 0.000 2.264 131 L HA 0.616 4.956 4.340 0.000 0.000 0.289 131 L C -0.927 176.022 176.870 0.130 0.000 1.044 131 L CA -0.358 54.576 54.840 0.157 0.000 0.807 131 L CB 1.379 43.520 42.059 0.137 0.000 1.192 131 L HN 0.446 nan 8.230 nan 0.000 0.425 132 V N 5.766 125.762 119.914 0.136 0.000 2.540 132 V HA 0.941 5.061 4.120 0.000 0.000 0.302 132 V C -0.412 175.768 176.094 0.142 0.000 1.035 132 V CA 0.147 62.480 62.300 0.055 0.000 0.873 132 V CB 1.558 33.348 31.823 -0.054 0.000 0.992 132 V HN 0.960 nan 8.190 nan 0.000 0.428 133 A N 5.511 128.407 122.820 0.126 0.000 2.527 133 A HA 0.872 5.192 4.320 0.000 0.000 0.293 133 A C -1.992 175.719 177.584 0.212 0.000 1.117 133 A CA -0.602 51.548 52.037 0.189 0.000 0.723 133 A CB 1.902 21.004 19.000 0.169 0.000 1.313 133 A HN 1.376 nan 8.150 nan 0.000 0.411 134 Y N 0.806 121.163 120.300 0.095 0.000 2.346 134 Y HA 0.628 5.178 4.550 0.000 0.000 0.332 134 Y C -0.374 175.584 175.900 0.097 0.000 0.985 134 Y CA -1.034 57.114 58.100 0.079 0.000 1.112 134 Y CB 1.485 39.989 38.460 0.073 0.000 1.170 134 Y HN 0.982 nan 8.280 nan 0.000 0.447 135 A N 8.940 131.535 122.820 -0.375 0.000 2.256 135 A HA 0.654 4.974 4.320 0.000 0.000 0.317 135 A C -2.794 174.355 177.584 -0.725 0.000 1.318 135 A CA -1.933 49.858 52.037 -0.410 0.000 0.894 135 A CB -0.077 18.913 19.000 -0.018 0.000 1.165 135 A HN 0.553 nan 8.150 nan 0.000 0.525 136 P HA 0.144 nan 4.420 nan 0.000 0.266 136 P C -2.348 174.825 177.300 -0.212 0.000 1.193 136 P CA -0.531 62.294 63.100 -0.459 0.000 0.770 136 P CB -0.311 31.214 31.700 -0.291 0.000 0.836 137 P HA 0.128 nan 4.420 nan 0.000 0.272 137 P C 1.013 178.297 177.300 -0.026 0.000 1.254 137 P CA 0.534 63.563 63.100 -0.118 0.000 0.795 137 P CB 0.073 31.680 31.700 -0.154 0.000 1.022 138 G N -1.923 106.905 108.800 0.047 0.000 2.307 138 G HA2 0.001 3.961 3.960 0.000 0.000 0.210 138 G HA3 0.001 3.961 3.960 0.000 0.000 0.210 138 G C 0.238 175.166 174.900 0.047 0.000 1.005 138 G CA 0.254 45.370 45.100 0.027 0.000 0.634 138 G HN 0.878 nan 8.290 nan 0.000 0.496 139 A N -0.154 122.712 122.820 0.077 0.000 2.373 139 A HA 0.826 5.146 4.320 0.000 0.000 0.291 139 A C 0.377 177.978 177.584 0.028 0.000 1.171 139 A CA 0.444 52.506 52.037 0.042 0.000 0.922 139 A CB 0.604 19.612 19.000 0.013 0.000 1.400 139 A HN 0.640 nan 8.150 nan 0.000 0.474 140 Q N 0.692 120.473 119.800 -0.032 0.000 2.274 140 Q HA 0.206 4.546 4.340 0.000 0.000 0.280 140 Q C -2.106 173.771 176.000 -0.205 0.000 1.047 140 Q CA -1.481 54.264 55.803 -0.097 0.000 0.907 140 Q CB 0.186 28.880 28.738 -0.074 0.000 1.171 140 Q HN 0.337 nan 8.270 nan 0.000 0.381 141 P HA 0.090 nan 4.420 nan 0.000 0.263 141 P C -2.533 174.596 177.300 -0.286 0.000 1.195 141 P CA -1.044 61.620 63.100 -0.727 0.000 0.762 141 P CB -0.097 30.977 31.700 -1.044 0.000 0.799 142 P HA 0.009 nan 4.420 nan 0.000 0.263 142 P C 0.866 178.206 177.300 0.066 0.000 1.195 142 P CA 0.321 63.413 63.100 -0.013 0.000 0.762 142 P CB 0.134 31.871 31.700 0.062 0.000 0.799 143 T N -1.468 113.116 114.554 0.050 0.000 3.001 143 T HA 0.162 4.512 4.350 0.000 0.000 0.251 143 T C 0.555 175.341 174.700 0.144 0.000 1.040 143 T CA 0.057 62.215 62.100 0.096 0.000 0.985 143 T CB -0.104 68.778 68.868 0.023 0.000 1.011 143 T HN 0.455 nan 8.240 nan 0.000 0.509 144 S N -0.046 115.643 115.700 -0.018 0.000 2.536 144 S HA 0.541 5.011 4.470 0.000 0.000 0.287 144 S C 0.648 174.759 174.600 -0.814 0.000 1.101 144 S CA -1.047 56.986 58.200 -0.280 0.000 0.950 144 S CB 2.584 65.672 63.200 -0.186 0.000 1.056 144 S HN 0.193 nan 8.310 nan 0.000 0.481 145 R N 1.369 121.022 120.500 -1.412 0.000 2.103 145 R HA -0.190 4.150 4.340 0.000 0.000 0.242 145 R C 2.046 178.002 176.300 -0.572 0.000 1.142 145 R CA 2.053 57.379 56.100 -1.289 0.000 0.960 145 R CB -0.445 29.381 30.300 -0.790 0.000 0.858 145 R HN 0.805 nan 8.270 nan 0.000 0.439 146 K N 0.744 120.911 120.400 -0.387 0.000 2.059 146 K HA -0.212 4.108 4.320 0.000 0.000 0.212 146 K C 1.712 178.190 176.600 -0.203 0.000 1.050 146 K CA 2.297 58.443 56.287 -0.235 0.000 0.927 146 K CB -0.030 32.366 32.500 -0.173 0.000 0.714 146 K HN 0.349 nan 8.250 nan 0.000 0.447 147 E N -0.566 119.512 120.200 -0.204 0.000 2.072 147 E HA -0.114 4.236 4.350 0.000 0.000 0.190 147 E C 2.051 178.570 176.600 -0.134 0.000 0.982 147 E CA 0.861 57.176 56.400 -0.140 0.000 0.803 147 E CB -0.167 29.468 29.700 -0.108 0.000 0.755 147 E HN 0.472 nan 8.360 nan 0.000 0.453 148 A N 1.951 124.669 122.820 -0.170 0.000 1.940 148 A HA -0.239 4.081 4.320 0.000 0.000 0.219 148 A C 2.201 179.680 177.584 -0.175 0.000 1.176 148 A CA 1.658 53.640 52.037 -0.093 0.000 0.631 148 A CB -0.693 18.319 19.000 0.020 0.000 0.814 148 A HN 0.359 nan 8.150 nan 0.000 0.446 149 M N -0.075 119.349 119.600 -0.293 0.000 2.088 149 M HA -0.221 4.259 4.480 0.000 0.000 0.256 149 M C 1.728 177.862 176.300 -0.277 0.000 1.071 149 M CA 2.264 57.293 55.300 -0.451 0.000 1.097 149 M CB -0.535 31.895 32.600 -0.283 0.000 1.315 149 M HN 0.359 nan 8.290 nan 0.000 0.406 150 L N 0.478 121.631 121.223 -0.117 0.000 2.351 150 L HA -0.078 4.262 4.340 0.000 0.000 0.220 150 L C 1.551 178.435 176.870 0.023 0.000 1.127 150 L CA 0.632 55.455 54.840 -0.027 0.000 0.786 150 L CB -1.368 40.666 42.059 -0.042 0.000 0.914 150 L HN 0.549 nan 8.230 nan 0.000 0.443 151 G N -1.349 107.471 108.800 0.034 0.000 2.938 151 G HA2 0.336 4.296 3.960 0.000 0.000 0.258 151 G HA3 0.336 4.296 3.960 0.000 0.000 0.258 151 G C -0.598 174.410 174.900 0.180 0.000 1.356 151 G CA -0.384 44.745 45.100 0.050 0.000 1.052 151 G HN -0.096 nan 8.290 nan 0.000 0.550 152 T N 1.519 116.145 114.554 0.120 0.000 2.829 152 T HA 0.376 4.726 4.350 0.000 0.000 0.293 152 T C -0.142 174.725 174.700 0.278 0.000 0.970 152 T CA 0.556 62.768 62.100 0.186 0.000 1.168 152 T CB -0.347 68.664 68.868 0.239 0.000 0.911 152 T HN 0.708 nan 8.240 nan 0.000 0.535 153 H N -0.232 118.900 119.070 0.104 0.000 3.064 153 H HA 0.569 5.125 4.556 0.000 0.000 0.352 153 H C -1.916 173.472 175.328 0.100 0.000 1.260 153 H CA -1.056 55.055 56.048 0.106 0.000 1.160 153 H CB 0.586 30.400 29.762 0.087 0.000 1.879 153 H HN 0.313 nan 8.280 nan 0.000 0.544 154 V N 2.924 122.957 119.914 0.199 0.000 2.495 154 V HA 0.337 4.457 4.120 0.000 0.000 0.298 154 V C 0.471 176.698 176.094 0.221 0.000 1.031 154 V CA -0.739 61.648 62.300 0.145 0.000 0.871 154 V CB 1.659 33.560 31.823 0.130 0.000 0.988 154 V HN 0.617 nan 8.190 nan 0.000 0.432 155 I N 4.279 124.970 120.570 0.202 0.000 2.307 155 I HA 0.218 4.388 4.170 0.000 0.000 0.287 155 I C -0.533 175.734 176.117 0.250 0.000 1.054 155 I CA -0.164 61.267 61.300 0.218 0.000 1.218 155 I CB 0.577 38.684 38.000 0.179 0.000 1.398 155 I HN 0.689 nan 8.210 nan 0.000 0.475 156 W N 7.763 129.097 121.300 0.057 0.000 2.304 156 W HA 0.195 4.855 4.660 0.000 0.000 0.313 156 W C -0.301 176.228 176.519 0.017 0.000 1.323 156 W CA -0.545 56.826 57.345 0.044 0.000 1.223 156 W CB 0.475 29.964 29.460 0.048 0.000 1.237 156 W HN 0.380 nan 8.180 nan 0.000 0.535 157 D N 5.733 126.279 120.400 0.243 0.000 2.344 157 D HA 0.277 4.917 4.640 0.000 0.000 0.239 157 D C -0.529 175.677 176.300 -0.157 0.000 1.064 157 D CA -0.386 53.593 54.000 -0.035 0.000 0.829 157 D CB 0.856 41.678 40.800 0.037 0.000 1.129 157 D HN 0.333 nan 8.370 nan 0.000 0.506 158 L N 3.350 124.303 121.223 -0.451 0.000 2.410 158 L HA 0.617 4.957 4.340 0.000 0.000 0.273 158 L C 1.246 178.024 176.870 -0.152 0.000 1.152 158 L CA -0.061 54.510 54.840 -0.450 0.000 0.855 158 L CB 0.676 42.236 42.059 -0.832 0.000 1.129 158 L HN 0.546 nan 8.230 nan 0.000 0.463 159 G N 1.627 110.428 108.800 0.002 0.000 2.500 159 G HA2 0.270 4.230 3.960 0.000 0.000 0.299 159 G HA3 0.270 4.230 3.960 0.000 0.000 0.299 159 G C 0.278 175.237 174.900 0.100 0.000 1.242 159 G CA -0.851 44.275 45.100 0.044 0.000 0.859 159 G HN 0.439 nan 8.290 nan 0.000 0.481 160 L N 0.194 121.468 121.223 0.085 0.000 2.081 160 L HA -0.070 4.270 4.340 0.000 0.000 0.212 160 L C 1.097 178.032 176.870 0.109 0.000 1.080 160 L CA 0.974 55.867 54.840 0.089 0.000 0.754 160 L CB -0.314 41.784 42.059 0.065 0.000 0.893 160 L HN 0.268 nan 8.230 nan 0.000 0.433 161 Q N 0.680 120.551 119.800 0.119 0.000 2.534 161 Q HA 0.051 4.391 4.340 0.000 0.000 0.223 161 Q C 1.488 177.621 176.000 0.222 0.000 1.239 161 Q CA 0.456 56.340 55.803 0.136 0.000 0.936 161 Q CB 0.617 29.425 28.738 0.116 0.000 1.457 161 Q HN 0.384 nan 8.270 nan 0.000 0.547 162 S N 0.730 116.562 115.700 0.220 0.000 2.421 162 S HA -0.179 4.291 4.470 0.000 0.000 0.239 162 S C 0.775 175.647 174.600 0.454 0.000 1.054 162 S CA 1.283 59.674 58.200 0.319 0.000 1.035 162 S CB -0.054 63.287 63.200 0.234 0.000 0.840 162 S HN 0.473 nan 8.310 nan 0.000 0.475 163 S N -0.841 115.021 115.700 0.270 0.000 2.568 163 S HA 0.698 5.168 4.470 0.000 0.000 0.293 163 S C -0.855 173.628 174.600 -0.194 0.000 1.089 163 S CA -0.873 57.383 58.200 0.094 0.000 0.945 163 S CB 1.660 64.867 63.200 0.010 0.000 1.077 163 S HN 0.472 nan 8.310 nan 0.000 0.485 164 C N 2.127 121.034 119.300 -0.655 0.000 2.441 164 C HA 0.763 5.223 4.460 0.000 0.000 0.318 164 C C -0.192 174.610 174.990 -0.313 0.000 1.222 164 C CA -0.068 58.572 59.018 -0.630 0.000 1.474 164 C CB 0.627 27.646 27.740 -1.202 0.000 2.125 164 C HN 0.953 nan 8.230 nan 0.000 0.479 165 T N 6.509 120.974 114.554 -0.148 0.000 2.767 165 T HA 0.386 4.736 4.350 0.000 0.000 0.284 165 T C -0.346 174.378 174.700 0.039 0.000 0.973 165 T CA -0.065 62.006 62.100 -0.049 0.000 0.996 165 T CB 1.009 69.844 68.868 -0.056 0.000 0.927 165 T HN 0.774 nan 8.240 nan 0.000 0.456 166 M N 4.602 124.287 119.600 0.142 0.000 2.101 166 M HA 0.457 4.937 4.480 0.000 0.000 0.340 166 M C -1.169 175.246 176.300 0.193 0.000 1.057 166 M CA -0.734 54.678 55.300 0.186 0.000 0.984 166 M CB 0.649 33.408 32.600 0.265 0.000 1.560 166 M HN 0.289 nan 8.290 nan 0.000 0.435 167 V N 6.042 126.040 119.914 0.140 0.000 2.432 167 V HA 0.190 4.310 4.120 0.000 0.000 0.271 167 V C -0.111 176.071 176.094 0.146 0.000 1.046 167 V CA -0.618 61.760 62.300 0.129 0.000 0.945 167 V CB 1.098 32.976 31.823 0.092 0.000 0.992 167 V HN 0.624 nan 8.190 nan 0.000 0.471 168 V N 9.016 129.011 119.914 0.135 0.000 2.372 168 V HA 0.243 4.363 4.120 0.000 0.000 0.261 168 V C -2.021 174.094 176.094 0.036 0.000 1.055 168 V CA -1.512 60.765 62.300 -0.037 0.000 0.930 168 V CB 1.039 32.748 31.823 -0.190 0.000 1.031 168 V HN 0.760 nan 8.190 nan 0.000 0.479 169 P HA 0.014 nan 4.420 nan 0.000 0.280 169 P C -0.061 177.373 177.300 0.224 0.000 1.244 169 P CA -0.556 62.653 63.100 0.180 0.000 0.784 169 P CB 0.601 32.406 31.700 0.174 0.000 0.913 170 W N 6.455 127.797 121.300 0.070 0.000 2.858 170 W HA 0.120 4.780 4.660 0.000 0.000 0.382 170 W C -1.475 175.061 176.519 0.029 0.000 1.324 170 W CA 0.202 57.568 57.345 0.035 0.000 1.444 170 W CB -0.319 29.124 29.460 -0.028 0.000 1.577 170 W HN 0.275 nan 8.180 nan 0.000 0.532 171 I N 6.463 126.817 120.570 -0.360 0.000 2.420 171 I HA 0.168 4.338 4.170 0.000 0.000 0.282 171 I C 0.010 175.749 176.117 -0.630 0.000 1.019 171 I CA -0.167 60.908 61.300 -0.374 0.000 1.130 171 I CB 1.539 39.494 38.000 -0.076 0.000 1.262 171 I HN 0.197 nan 8.210 nan 0.000 0.454 172 S N 4.025 119.234 115.700 -0.819 0.000 2.570 172 S HA 0.350 4.820 4.470 0.000 0.000 0.270 172 S C 0.272 174.589 174.600 -0.472 0.000 1.149 172 S CA -0.733 57.002 58.200 -0.775 0.000 0.837 172 S CB 1.437 63.789 63.200 -1.413 0.000 1.124 172 S HN 0.640 nan 8.310 nan 0.000 0.465 173 N N 1.707 120.191 118.700 -0.359 0.000 2.220 173 N HA -0.023 4.717 4.740 0.000 0.000 0.182 173 N C 0.958 176.366 175.510 -0.170 0.000 1.023 173 N CA 1.739 54.642 53.050 -0.245 0.000 0.856 173 N CB -1.590 36.739 38.487 -0.264 0.000 0.997 173 N HN 0.686 nan 8.380 nan 0.000 0.429 174 V N -0.762 119.047 119.914 -0.174 0.000 3.003 174 V HA 0.296 4.416 4.120 0.000 0.000 0.305 174 V C 1.842 177.981 176.094 0.074 0.000 1.078 174 V CA 0.021 62.296 62.300 -0.042 0.000 1.083 174 V CB 0.630 32.441 31.823 -0.021 0.000 1.039 174 V HN 0.448 nan 8.190 nan 0.000 0.481 175 T N -0.911 113.716 114.554 0.121 0.000 2.904 175 T HA 0.047 4.397 4.350 0.000 0.000 0.267 175 T C 0.283 175.062 174.700 0.131 0.000 1.059 175 T CA 1.039 63.245 62.100 0.177 0.000 1.137 175 T CB -0.393 68.562 68.868 0.145 0.000 0.879 175 T HN 0.646 nan 8.240 nan 0.000 0.467 176 Y N 1.020 121.293 120.300 -0.045 0.000 2.373 176 Y HA 0.572 5.122 4.550 0.000 0.000 0.336 176 Y C 0.426 176.210 175.900 -0.193 0.000 0.979 176 Y CA -1.461 56.536 58.100 -0.171 0.000 1.080 176 Y CB 1.637 39.963 38.460 -0.223 0.000 1.190 176 Y HN -0.066 nan 8.280 nan 0.000 0.446 177 R N 1.892 122.272 120.500 -0.200 0.000 2.577 177 R HA 0.314 4.654 4.340 0.000 0.000 0.269 177 R C -0.478 175.758 176.300 -0.106 0.000 1.084 177 R CA -0.675 55.250 56.100 -0.292 0.000 1.163 177 R CB 0.713 30.608 30.300 -0.676 0.000 1.100 177 R HN 0.670 nan 8.270 nan 0.000 0.547 178 Q N -0.197 119.666 119.800 0.105 0.000 2.260 178 Q HA 0.095 4.435 4.340 0.000 0.000 0.242 178 Q C 1.011 177.301 176.000 0.484 0.000 0.932 178 Q CA -0.171 55.812 55.803 0.301 0.000 0.891 178 Q CB 1.464 30.345 28.738 0.238 0.000 1.222 178 Q HN 0.723 nan 8.270 nan 0.000 0.453 179 T N -3.251 111.589 114.554 0.477 0.000 2.985 179 T HA -0.058 4.292 4.350 0.000 0.000 0.266 179 T C 1.093 175.977 174.700 0.306 0.000 1.076 179 T CA 0.740 63.100 62.100 0.435 0.000 1.135 179 T CB -0.271 68.795 68.868 0.330 0.000 0.890 179 T HN 0.714 nan 8.240 nan 0.000 0.480 180 T N 0.248 114.928 114.554 0.210 0.000 2.849 180 T HA 0.438 4.788 4.350 0.000 0.000 0.284 180 T C -0.106 174.513 174.700 -0.135 0.000 1.004 180 T CA -0.929 61.205 62.100 0.057 0.000 1.021 180 T CB 0.875 69.728 68.868 -0.025 0.000 1.013 180 T HN 0.094 nan 8.240 nan 0.000 0.527 181 Q N 0.665 120.073 119.800 -0.653 0.000 2.300 181 Q HA 0.356 4.696 4.340 0.000 0.000 0.280 181 Q C -1.066 174.799 176.000 -0.225 0.000 1.033 181 Q CA 0.701 56.188 55.803 -0.528 0.000 0.903 181 Q CB 0.282 28.417 28.738 -1.005 0.000 1.195 181 Q HN 0.898 nan 8.270 nan 0.000 0.386 182 D N 0.947 121.304 120.400 -0.072 0.000 2.400 182 D HA 0.174 4.814 4.640 0.000 0.000 0.197 182 D C -0.142 176.191 176.300 0.055 0.000 1.295 182 D CA -0.059 53.945 54.000 0.008 0.000 0.878 182 D CB 0.763 41.593 40.800 0.050 0.000 1.659 182 D HN 0.443 nan 8.370 nan 0.000 0.546 183 S N 2.236 117.973 115.700 0.061 0.000 2.387 183 S HA -0.196 4.274 4.470 0.000 0.000 0.230 183 S C 1.660 176.300 174.600 0.066 0.000 1.035 183 S CA 0.729 58.967 58.200 0.063 0.000 1.014 183 S CB -0.289 62.953 63.200 0.070 0.000 0.836 183 S HN 0.621 nan 8.310 nan 0.000 0.466 184 F N 2.898 122.839 119.950 -0.015 0.000 2.161 184 F HA -0.124 4.403 4.527 0.000 0.000 0.300 184 F C 2.128 177.908 175.800 -0.033 0.000 1.089 184 F CA 1.576 59.563 58.000 -0.023 0.000 1.282 184 F CB -0.285 38.703 39.000 -0.021 0.000 1.010 184 F HN 0.276 nan 8.300 nan 0.000 0.485 185 T N -1.538 113.047 114.554 0.051 0.000 3.293 185 T HA 0.161 4.511 4.350 0.000 0.000 0.276 185 T C 0.092 174.775 174.700 -0.029 0.000 1.003 185 T CA -0.622 61.454 62.100 -0.041 0.000 0.916 185 T CB -0.798 68.107 68.868 0.061 0.000 1.134 185 T HN 0.453 nan 8.240 nan 0.000 0.530 186 E N 0.362 120.538 120.200 -0.041 0.000 2.373 186 E HA 0.368 4.718 4.350 0.000 0.000 0.267 186 E C 0.953 177.537 176.600 -0.027 0.000 1.032 186 E CA -0.467 55.929 56.400 -0.007 0.000 0.889 186 E CB 0.888 30.571 29.700 -0.029 0.000 0.984 186 E HN 0.231 nan 8.360 nan 0.000 0.425 187 G N 2.239 111.079 108.800 0.066 0.000 2.744 187 G HA2 0.398 4.358 3.960 0.000 0.000 0.211 187 G HA3 0.398 4.358 3.960 0.000 0.000 0.211 187 G C 0.750 175.703 174.900 0.087 0.000 1.146 187 G CA 0.342 45.517 45.100 0.124 0.000 0.787 187 G HN 1.047 nan 8.290 nan 0.000 0.534 188 G N -1.127 107.570 108.800 -0.172 0.000 2.396 188 G HA2 0.043 4.003 3.960 0.000 0.000 0.254 188 G HA3 0.043 4.003 3.960 0.000 0.000 0.254 188 G C -1.207 173.349 174.900 -0.573 0.000 1.248 188 G CA -0.774 44.067 45.100 -0.432 0.000 1.033 188 G HN 0.349 nan 8.290 nan 0.000 0.502 189 Y N -0.577 119.839 120.300 0.193 0.000 2.409 189 Y HA 0.764 5.314 4.550 0.000 0.000 0.343 189 Y C 0.716 176.732 175.900 0.193 0.000 0.973 189 Y CA -1.089 57.100 58.100 0.149 0.000 1.064 189 Y CB 1.863 40.360 38.460 0.062 0.000 1.207 189 Y HN 0.541 nan 8.280 nan 0.000 0.452 190 I N 3.284 124.002 120.570 0.246 0.000 2.404 190 I HA 0.565 4.735 4.170 0.000 0.000 0.293 190 I C -0.532 175.605 176.117 0.033 0.000 0.992 190 I CA -0.453 60.903 61.300 0.093 0.000 1.149 190 I CB 1.744 39.660 38.000 -0.140 0.000 1.315 190 I HN 0.744 nan 8.210 nan 0.000 0.446 191 S N 6.944 122.649 115.700 0.009 0.000 2.556 191 S HA 0.736 5.206 4.470 0.000 0.000 0.271 191 S C -0.952 173.543 174.600 -0.174 0.000 1.135 191 S CA -0.881 57.262 58.200 -0.094 0.000 0.858 191 S CB 2.711 65.904 63.200 -0.011 0.000 1.114 191 S HN 0.659 nan 8.310 nan 0.000 0.468 192 M N 2.182 121.513 119.600 -0.448 0.000 2.501 192 M HA 0.745 5.225 4.480 0.000 0.000 0.293 192 M C -2.326 173.505 176.300 -0.782 0.000 1.192 192 M CA -0.604 54.437 55.300 -0.432 0.000 0.886 192 M CB 1.624 33.983 32.600 -0.401 0.000 1.710 192 M HN 0.849 nan 8.290 nan 0.000 0.457 193 F N 1.303 121.142 119.950 -0.184 0.000 2.626 193 F HA 0.483 5.010 4.527 0.000 0.000 0.311 193 F C -1.209 174.455 175.800 -0.227 0.000 1.088 193 F CA -0.611 57.276 58.000 -0.189 0.000 0.949 193 F CB 1.472 40.422 39.000 -0.082 0.000 1.322 193 F HN 0.376 nan 8.300 nan 0.000 0.461 194 Y N 1.221 121.616 120.300 0.157 0.000 2.442 194 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 194 Y C 1.319 177.258 175.900 0.067 0.000 1.129 194 Y CA 0.014 58.154 58.100 0.066 0.000 1.365 194 Y CB 0.847 39.325 38.460 0.029 0.000 1.233 194 Y HN 0.582 nan 8.280 nan 0.000 0.529 195 Q N 1.638 121.544 119.800 0.177 0.000 2.212 195 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 195 Q C 1.005 177.051 176.000 0.077 0.000 0.950 195 Q CA 1.706 57.570 55.803 0.103 0.000 0.863 195 Q CB 0.305 29.091 28.738 0.080 0.000 0.944 195 Q HN 0.931 nan 8.270 nan 0.000 0.465 196 T N -2.774 111.829 114.554 0.081 0.000 2.232 196 T HA 0.526 4.877 4.350 0.000 0.000 0.164 196 T C -0.406 174.296 174.700 0.004 0.000 0.764 196 T CA -0.152 61.964 62.100 0.026 0.000 0.938 196 T CB 0.455 69.319 68.868 -0.007 0.000 2.863 196 T HN 0.319 nan 8.240 nan 0.000 0.384 197 R N -0.673 119.788 120.500 -0.065 0.000 2.728 197 R HA 0.623 4.963 4.340 0.000 0.000 0.274 197 R C -1.614 174.572 176.300 -0.190 0.000 1.030 197 R CA -1.093 54.869 56.100 -0.229 0.000 0.876 197 R CB 0.279 30.413 30.300 -0.276 0.000 1.259 197 R HN 0.307 nan 8.270 nan 0.000 0.468 198 I N 2.066 122.478 120.570 -0.263 0.000 2.533 198 I HA 0.164 4.334 4.170 0.000 0.000 0.284 198 I C -0.162 175.896 176.117 -0.098 0.000 1.109 198 I CA -0.421 60.806 61.300 -0.122 0.000 1.412 198 I CB 0.928 38.911 38.000 -0.027 0.000 1.396 198 I HN 0.382 nan 8.210 nan 0.000 0.543 199 V N 7.653 127.525 119.914 -0.069 0.000 2.409 199 V HA 0.439 4.559 4.120 0.000 0.000 0.291 199 V C 0.154 176.240 176.094 -0.014 0.000 1.020 199 V CA -0.740 61.532 62.300 -0.047 0.000 0.848 199 V CB 1.973 33.766 31.823 -0.050 0.000 0.990 199 V HN 0.559 nan 8.190 nan 0.000 0.430 200 V N 3.790 123.702 119.914 -0.002 0.000 2.975 200 V HA 0.810 4.930 4.120 0.000 0.000 0.318 200 V C -2.232 173.865 176.094 0.005 0.000 1.077 200 V CA -1.853 60.456 62.300 0.015 0.000 1.000 200 V CB 1.346 33.184 31.823 0.026 0.000 1.066 200 V HN 0.693 nan 8.190 nan 0.000 0.452 201 P HA 0.512 nan 4.420 nan 0.000 0.297 201 P C -0.388 176.916 177.300 0.005 0.000 1.307 201 P CA -0.882 62.221 63.100 0.005 0.000 0.773 201 P CB 0.523 32.227 31.700 0.007 0.000 1.265 202 L N -0.669 120.556 121.223 0.003 0.000 2.476 202 L HA 0.055 4.396 4.340 0.000 0.000 0.264 202 L C 0.933 177.806 176.870 0.005 0.000 1.224 202 L CA 0.050 54.892 54.840 0.003 0.000 0.821 202 L CB -0.450 41.610 42.059 0.001 0.000 1.101 202 L HN 0.501 nan 8.230 nan 0.000 0.488 203 S N -1.230 114.473 115.700 0.005 0.000 3.380 203 S HA -0.175 4.296 4.470 0.000 0.000 0.300 203 S C 0.165 174.769 174.600 0.008 0.000 1.255 203 S CA 1.237 59.440 58.200 0.006 0.000 0.963 203 S CB -1.616 61.587 63.200 0.006 0.000 1.106 203 S HN 0.835 nan 8.310 nan 0.000 0.629 204 T N 2.808 117.368 114.554 0.009 0.000 2.841 204 T HA 0.535 4.885 4.350 0.000 0.000 0.283 204 T C -2.705 172.002 174.700 0.012 0.000 1.000 204 T CA -1.425 60.683 62.100 0.014 0.000 0.977 204 T CB 1.645 70.525 68.868 0.019 0.000 0.979 204 T HN -0.120 nan 8.240 nan 0.000 0.446 205 P HA 0.151 nan 4.420 nan 0.000 0.260 205 P C 0.171 177.480 177.300 0.015 0.000 1.185 205 P CA -0.091 63.014 63.100 0.008 0.000 0.763 205 P CB 0.501 32.202 31.700 0.001 0.000 0.776 206 K N 0.390 120.798 120.400 0.013 0.000 2.525 206 K HA 0.129 4.449 4.320 0.000 0.000 0.192 206 K C 0.610 177.225 176.600 0.024 0.000 1.029 206 K CA 0.343 56.639 56.287 0.016 0.000 1.029 206 K CB 0.245 32.748 32.500 0.005 0.000 0.814 206 K HN 0.291 nan 8.250 nan 0.000 0.503 207 S N 0.814 116.528 115.700 0.023 0.000 2.546 207 S HA 0.611 5.081 4.470 0.000 0.000 0.272 207 S C -1.404 173.200 174.600 0.008 0.000 1.140 207 S CA -0.937 57.279 58.200 0.028 0.000 0.920 207 S CB 0.907 64.119 63.200 0.021 0.000 1.083 207 S HN 0.182 nan 8.310 nan 0.000 0.476 208 M N 1.476 121.080 119.600 0.007 0.000 2.721 208 M HA 0.630 5.110 4.480 0.000 0.000 0.271 208 M C -1.248 175.024 176.300 -0.047 0.000 1.259 208 M CA -0.621 54.640 55.300 -0.064 0.000 0.835 208 M CB 0.649 33.132 32.600 -0.196 0.000 1.689 208 M HN 0.355 nan 8.290 nan 0.000 0.470 209 S N 1.566 117.216 115.700 -0.083 0.000 2.578 209 S HA 0.765 5.235 4.470 0.000 0.000 0.283 209 S C -0.438 174.165 174.600 0.004 0.000 1.195 209 S CA -0.778 57.412 58.200 -0.016 0.000 1.050 209 S CB 1.235 64.438 63.200 0.004 0.000 1.012 209 S HN 0.731 nan 8.310 nan 0.000 0.511 210 M N 3.936 123.609 119.600 0.123 0.000 2.294 210 M HA 0.513 4.993 4.480 0.000 0.000 0.335 210 M C -1.877 174.561 176.300 0.230 0.000 1.079 210 M CA -0.636 54.816 55.300 0.254 0.000 0.982 210 M CB 0.584 33.390 32.600 0.343 0.000 1.651 210 M HN 0.535 nan 8.290 nan 0.000 0.437 211 L N 3.700 125.077 121.223 0.257 0.000 2.331 211 L HA 0.796 5.136 4.340 0.000 0.000 0.275 211 L C 0.314 177.279 176.870 0.158 0.000 1.022 211 L CA -0.894 54.029 54.840 0.139 0.000 0.812 211 L CB 1.815 43.920 42.059 0.077 0.000 1.257 211 L HN 0.856 nan 8.230 nan 0.000 0.435 212 G N 1.407 110.178 108.800 -0.048 0.000 2.452 212 G HA2 0.716 4.676 3.960 0.000 0.000 0.324 212 G HA3 0.716 4.676 3.960 0.000 0.000 0.324 212 G C -1.473 173.134 174.900 -0.488 0.000 1.214 212 G CA -0.251 44.756 45.100 -0.155 0.000 0.947 212 G HN 0.264 nan 8.290 nan 0.000 0.478 213 F N 0.500 120.242 119.950 -0.348 0.000 2.551 213 F HA 0.654 5.181 4.527 0.000 0.000 0.316 213 F C -0.020 175.544 175.800 -0.394 0.000 1.089 213 F CA -0.991 56.841 58.000 -0.279 0.000 0.915 213 F CB 2.717 41.571 39.000 -0.245 0.000 1.186 213 F HN 0.386 nan 8.300 nan 0.000 0.456 214 V N 2.495 122.284 119.914 -0.207 0.000 2.735 214 V HA 0.881 5.001 4.120 0.000 0.000 0.310 214 V C -1.146 174.735 176.094 -0.356 0.000 1.061 214 V CA -0.245 61.760 62.300 -0.493 0.000 0.913 214 V CB 2.026 33.450 31.823 -0.666 0.000 1.005 214 V HN 0.904 nan 8.190 nan 0.000 0.428 215 S N 4.692 120.140 115.700 -0.420 0.000 2.565 215 S HA 0.864 5.334 4.470 0.000 0.000 0.269 215 S C -0.560 173.810 174.600 -0.384 0.000 1.153 215 S CA -0.249 57.743 58.200 -0.346 0.000 0.835 215 S CB 1.484 64.539 63.200 -0.242 0.000 1.122 215 S HN 1.795 nan 8.310 nan 0.000 0.462 216 A N 0.911 123.468 122.820 -0.437 0.000 2.363 216 A HA 0.597 4.917 4.320 0.000 0.000 0.270 216 A C 0.525 177.976 177.584 -0.221 0.000 1.121 216 A CA -0.545 51.194 52.037 -0.497 0.000 0.800 216 A CB -0.613 17.848 19.000 -0.899 0.000 1.052 216 A HN 1.037 nan 8.150 nan 0.000 0.493 217 C N 1.083 120.338 119.300 -0.075 0.000 2.563 217 C HA 0.143 4.603 4.460 0.000 0.000 0.358 217 C C 2.207 177.212 174.990 0.025 0.000 1.336 217 C CA 0.072 59.085 59.018 -0.008 0.000 2.454 217 C CB -0.000 27.767 27.740 0.045 0.000 2.448 217 C HN 1.037 nan 8.230 nan 0.000 0.670 218 N N 0.571 119.278 118.700 0.012 0.000 2.635 218 N HA -0.151 4.589 4.740 0.000 0.000 0.191 218 N C 0.368 175.892 175.510 0.022 0.000 1.155 218 N CA 1.068 54.125 53.050 0.013 0.000 0.927 218 N CB -0.314 38.171 38.487 -0.003 0.000 0.976 218 N HN 0.817 nan 8.380 nan 0.000 0.448 219 D N -0.458 119.963 120.400 0.035 0.000 2.350 219 D HA -0.056 4.584 4.640 0.000 0.000 0.213 219 D C -0.078 176.189 176.300 -0.055 0.000 1.031 219 D CA -0.374 53.613 54.000 -0.022 0.000 0.861 219 D CB -0.514 40.261 40.800 -0.042 0.000 0.926 219 D HN 0.199 nan 8.370 nan 0.000 0.520 220 F N 2.369 122.243 119.950 -0.128 0.000 2.467 220 F HA 0.328 4.855 4.527 0.000 0.000 0.362 220 F C 0.581 176.304 175.800 -0.128 0.000 1.090 220 F CA -0.337 57.582 58.000 -0.136 0.000 1.202 220 F CB 0.751 39.708 39.000 -0.072 0.000 1.113 220 F HN -0.057 nan 8.300 nan 0.000 0.541 221 S N 4.778 120.350 115.700 -0.213 0.000 2.661 221 S HA 0.902 5.372 4.470 0.000 0.000 0.285 221 S C -0.938 173.658 174.600 -0.007 0.000 1.138 221 S CA -0.540 57.627 58.200 -0.055 0.000 0.855 221 S CB 1.648 64.813 63.200 -0.059 0.000 1.136 221 S HN 0.873 nan 8.310 nan 0.000 0.484 222 V N -1.303 118.645 119.914 0.057 0.000 3.007 222 V HA 0.970 5.090 4.120 0.000 0.000 0.311 222 V C -0.775 175.329 176.094 0.016 0.000 1.120 222 V CA -1.133 61.208 62.300 0.068 0.000 0.980 222 V CB 1.432 33.109 31.823 -0.244 0.000 1.033 222 V HN 1.420 nan 8.190 nan 0.000 0.429 223 R N 2.599 123.189 120.500 0.150 0.000 2.752 223 R HA 0.797 5.137 4.340 0.000 0.000 0.271 223 R C -0.818 175.578 176.300 0.161 0.000 1.026 223 R CA -1.079 55.102 56.100 0.136 0.000 0.901 223 R CB 1.626 31.841 30.300 -0.141 0.000 1.243 223 R HN 1.115 nan 8.270 nan 0.000 0.463 224 L N 1.449 122.709 121.223 0.063 0.000 3.423 224 L HA -0.177 4.163 4.340 0.000 0.000 0.671 224 L C -0.719 176.091 176.870 -0.101 0.000 1.083 224 L CA -0.160 54.636 54.840 -0.073 0.000 1.201 224 L CB -0.331 41.559 42.059 -0.281 0.000 1.578 224 L HN 0.698 nan 8.230 nan 0.000 0.839 225 L N 5.128 126.242 121.223 -0.183 0.000 2.543 225 L HA 0.278 4.618 4.340 0.000 0.000 0.285 225 L C 0.692 177.391 176.870 -0.284 0.000 1.236 225 L CA 1.192 55.728 54.840 -0.506 0.000 0.871 225 L CB 0.425 42.260 42.059 -0.373 0.000 1.121 225 L HN 0.603 nan 8.230 nan 0.000 0.501 226 R N 1.991 122.336 120.500 -0.260 0.000 2.752 226 R HA 0.493 4.833 4.340 0.000 0.000 0.271 226 R C -1.445 174.822 176.300 -0.056 0.000 1.026 226 R CA -1.023 55.002 56.100 -0.126 0.000 0.901 226 R CB 0.688 30.922 30.300 -0.109 0.000 1.243 226 R HN 0.460 nan 8.270 nan 0.000 0.463 227 D N 1.288 121.658 120.400 -0.049 0.000 2.351 227 D HA 0.090 4.730 4.640 0.000 0.000 0.251 227 D C -0.468 175.736 176.300 -0.160 0.000 1.137 227 D CA 0.361 54.332 54.000 -0.049 0.000 0.879 227 D CB 1.878 42.665 40.800 -0.022 0.000 1.181 227 D HN 0.380 nan 8.370 nan 0.000 0.448 228 T N 0.268 114.621 114.554 -0.335 0.000 2.913 228 T HA 0.090 4.441 4.350 0.000 0.000 0.297 228 T C 1.585 176.170 174.700 -0.191 0.000 1.029 228 T CA -0.341 61.493 62.100 -0.444 0.000 1.104 228 T CB 0.616 68.948 68.868 -0.893 0.000 0.964 228 T HN 0.434 nan 8.240 nan 0.000 0.532 229 T N 1.141 115.632 114.554 -0.106 0.000 3.085 229 T HA 0.007 4.357 4.350 0.000 0.000 0.263 229 T C 1.196 175.984 174.700 0.148 0.000 1.127 229 T CA 0.800 62.927 62.100 0.044 0.000 1.103 229 T CB -0.459 68.471 68.868 0.104 0.000 0.921 229 T HN 0.839 nan 8.240 nan 0.000 0.510 230 H N 0.037 119.048 119.070 -0.099 0.000 2.572 230 H HA 0.535 5.091 4.556 0.000 0.000 0.278 230 H C -0.309 175.018 175.328 -0.001 0.000 1.050 230 H CA -0.431 55.596 56.048 -0.035 0.000 1.168 230 H CB -0.012 29.717 29.762 -0.055 0.000 1.316 230 H HN 0.316 nan 8.280 nan 0.000 0.610 231 I N 0.331 120.954 120.570 0.089 0.000 2.800 231 I HA 0.196 4.366 4.170 0.000 0.000 0.294 231 I C -1.063 175.079 176.117 0.043 0.000 1.538 231 I CA -0.332 61.007 61.300 0.065 0.000 1.010 231 I CB 1.744 39.790 38.000 0.077 0.000 1.381 231 I HN 0.074 nan 8.210 nan 0.000 0.462 232 S N 4.953 120.675 115.700 0.036 0.000 2.757 232 S HA 0.795 5.265 4.470 0.000 0.000 0.285 232 S C -1.373 173.242 174.600 0.024 0.000 1.196 232 S CA -0.641 57.575 58.200 0.027 0.000 0.856 232 S CB 1.765 64.978 63.200 0.022 0.000 1.212 232 S HN 0.944 nan 8.310 nan 0.000 0.516 233 Q N 0.084 119.896 119.800 0.019 0.000 2.352 233 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 233 Q C -1.816 174.192 176.000 0.013 0.000 1.006 233 Q CA -0.435 55.377 55.803 0.017 0.000 0.880 233 Q CB 2.118 30.867 28.738 0.018 0.000 1.392 233 Q HN 0.797 nan 8.270 nan 0.000 0.401 234 S N 1.444 117.151 115.700 0.011 0.000 2.617 234 S HA 0.782 5.252 4.470 0.000 0.000 0.283 234 S C -0.105 174.500 174.600 0.009 0.000 1.189 234 S CA -0.173 58.033 58.200 0.009 0.000 1.036 234 S CB 1.503 64.708 63.200 0.008 0.000 1.014 234 S HN 0.768 nan 8.310 nan 0.000 0.522 235 A N 0.000 122.825 122.820 0.008 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.042 52.037 0.008 0.000 0.836 235 A CB 0.000 19.004 19.000 0.007 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486