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 3h1k_1_D DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K 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 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 E N 0.253 120.463 120.200 0.016 0.000 2.254 2 E HA 0.588 4.938 4.350 -0.000 0.000 0.261 2 E C -0.409 176.210 176.600 0.031 0.000 1.051 2 E CA -0.559 55.855 56.400 0.023 0.000 0.902 2 E CB 1.815 31.528 29.700 0.022 0.000 1.168 2 E HN 0.264 nan 8.360 nan 0.000 0.423 3 L N 1.901 123.148 121.223 0.040 0.000 2.349 3 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 3 L C 0.771 177.671 176.870 0.050 0.000 1.115 3 L CA 0.221 55.093 54.840 0.053 0.000 0.820 3 L CB 0.422 42.516 42.059 0.058 0.000 1.135 3 L HN 0.488 nan 8.230 nan 0.000 0.445 4 E N 3.425 123.661 120.200 0.060 0.000 2.423 4 E HA 0.611 4.961 4.350 -0.000 0.000 0.269 4 E C -1.513 175.134 176.600 0.078 0.000 0.948 4 E CA -1.068 55.347 56.400 0.025 0.000 0.802 4 E CB 2.442 32.096 29.700 -0.076 0.000 1.339 4 E HN 0.236 nan 8.360 nan 0.000 0.445 5 L N 1.343 122.610 121.223 0.073 0.000 2.372 5 L HA 0.392 4.732 4.340 -0.000 0.000 0.273 5 L C -1.636 175.357 176.870 0.204 0.000 0.989 5 L CA -0.442 54.517 54.840 0.199 0.000 0.841 5 L CB 0.924 43.117 42.059 0.223 0.000 1.225 5 L HN 0.568 nan 8.230 nan 0.000 0.414 6 H N 5.380 124.564 119.070 0.191 0.000 2.646 6 H HA 0.397 4.953 4.556 0.000 0.000 0.325 6 H C -2.024 173.385 175.328 0.135 0.000 1.075 6 H CA -1.024 55.110 56.048 0.143 0.000 1.421 6 H CB 0.347 30.158 29.762 0.081 0.000 1.461 6 H HN 0.505 nan 8.280 nan 0.000 0.525 7 P HA 0.033 nan 4.420 nan 0.000 0.268 7 P C -2.389 174.999 177.300 0.145 0.000 1.205 7 P CA -1.079 61.987 63.100 -0.056 0.000 0.771 7 P CB 0.617 32.271 31.700 -0.077 0.000 0.858 8 P HA 0.195 nan 4.420 nan 0.000 0.277 8 P C -0.855 176.526 177.300 0.136 0.000 1.276 8 P CA -0.420 62.730 63.100 0.084 0.000 0.788 8 P CB 0.496 32.160 31.700 -0.060 0.000 1.114 9 A N 0.641 123.459 122.820 -0.004 0.000 2.394 9 A HA 0.510 4.830 4.320 -0.000 0.000 0.333 9 A C -0.463 177.095 177.584 -0.044 0.000 1.397 9 A CA -0.595 51.502 52.037 0.101 0.000 0.884 9 A CB -0.850 18.198 19.000 0.081 0.000 1.147 9 A HN 0.265 nan 8.150 nan 0.000 0.505 10 F N 3.207 123.075 119.950 -0.136 0.000 2.471 10 F HA 0.327 4.854 4.527 -0.000 0.000 0.353 10 F C -1.435 174.085 175.800 -0.468 0.000 1.113 10 F CA -1.844 55.885 58.000 -0.451 0.000 1.262 10 F CB 0.541 38.982 39.000 -0.932 0.000 1.146 10 F HN 0.396 nan 8.300 nan 0.000 0.578 11 P HA 0.012 nan 4.420 nan 0.000 0.238 11 P C -1.120 176.062 177.300 -0.196 0.000 1.794 11 P CA -0.319 62.689 63.100 -0.153 0.000 1.088 11 P CB -0.429 31.196 31.700 -0.125 0.000 1.923 12 W N 1.497 122.720 121.300 -0.129 0.000 2.223 12 W HA -0.003 4.657 4.660 -0.000 0.000 0.334 12 W C 1.893 178.250 176.519 -0.271 0.000 1.334 12 W CA 0.158 57.345 57.345 -0.264 0.000 1.246 12 W CB -0.352 28.761 29.460 -0.577 0.000 1.184 12 W HN 0.286 nan 8.180 nan 0.000 0.563 13 S N 0.700 116.451 115.700 0.085 0.000 2.392 13 S HA -0.332 4.138 4.470 -0.000 0.000 0.232 13 S C 1.246 175.917 174.600 0.119 0.000 1.041 13 S CA 1.868 60.134 58.200 0.110 0.000 1.026 13 S CB -0.771 62.541 63.200 0.186 0.000 0.845 13 S HN 0.725 nan 8.310 nan 0.000 0.465 14 H N -0.195 119.002 119.070 0.211 0.000 2.507 14 H HA 0.491 5.047 4.556 -0.000 0.000 0.294 14 H C 1.404 176.872 175.328 0.233 0.000 1.064 14 H CA 0.257 56.425 56.048 0.200 0.000 1.138 14 H CB -0.592 29.224 29.762 0.090 0.000 1.515 14 H HN 0.425 nan 8.280 nan 0.000 0.547 15 G N 0.679 109.450 108.800 -0.048 0.000 2.572 15 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 15 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 15 G C 0.893 175.848 174.900 0.092 0.000 1.133 15 G CA 0.234 45.359 45.100 0.041 0.000 0.791 15 G HN 0.529 nan 8.290 nan 0.000 0.538 16 G N 0.624 109.479 108.800 0.092 0.000 2.444 16 G HA2 0.445 4.405 3.960 -0.000 0.000 0.268 16 G HA3 0.445 4.405 3.960 -0.000 0.000 0.268 16 G C -0.660 174.281 174.900 0.069 0.000 1.203 16 G CA -0.758 44.384 45.100 0.071 0.000 0.835 16 G HN -0.024 nan 8.290 nan 0.000 0.543 17 P HA -0.107 nan 4.420 nan 0.000 0.220 17 P C 1.184 178.488 177.300 0.008 0.000 1.144 17 P CA 1.035 64.144 63.100 0.015 0.000 0.800 17 P CB 0.320 32.025 31.700 0.008 0.000 0.772 18 L N -0.879 120.359 121.223 0.025 0.000 2.693 18 L HA 0.146 4.486 4.340 -0.000 0.000 0.235 18 L C 0.828 177.729 176.870 0.051 0.000 1.127 18 L CA 0.010 54.864 54.840 0.024 0.000 0.914 18 L CB 0.026 42.096 42.059 0.018 0.000 1.193 18 L HN -0.057 nan 8.230 nan 0.000 0.502 19 S N 0.427 116.179 115.700 0.086 0.000 2.452 19 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 19 S C 0.272 175.018 174.600 0.243 0.000 1.171 19 S CA -0.698 57.582 58.200 0.133 0.000 1.064 19 S CB 1.996 65.271 63.200 0.125 0.000 0.967 19 S HN 0.154 nan 8.310 nan 0.000 0.484 20 A N 4.162 127.115 122.820 0.220 0.000 2.260 20 A HA 0.618 4.938 4.320 -0.000 0.000 0.278 20 A C 0.249 178.031 177.584 0.330 0.000 1.269 20 A CA -0.792 51.438 52.037 0.322 0.000 0.824 20 A CB -0.006 19.095 19.000 0.168 0.000 1.238 20 A HN 0.897 nan 8.150 nan 0.000 0.507 21 L N 0.258 121.638 121.223 0.262 0.000 2.292 21 L HA 0.189 4.529 4.340 -0.000 0.000 0.284 21 L C -0.299 176.711 176.870 0.234 0.000 1.065 21 L CA -0.386 54.554 54.840 0.167 0.000 0.806 21 L CB 1.054 43.157 42.059 0.072 0.000 1.175 21 L HN 0.775 nan 8.230 nan 0.000 0.431 22 D N 2.071 122.590 120.400 0.199 0.000 2.489 22 D HA -0.021 4.619 4.640 -0.000 0.000 0.237 22 D C 1.417 177.820 176.300 0.173 0.000 1.212 22 D CA 0.315 54.402 54.000 0.146 0.000 1.058 22 D CB 0.155 41.040 40.800 0.141 0.000 1.098 22 D HN 0.428 nan 8.370 nan 0.000 0.509 23 H N 0.964 120.022 119.070 -0.019 0.000 2.472 23 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 23 H C 1.771 177.041 175.328 -0.096 0.000 1.120 23 H CA 1.020 57.019 56.048 -0.082 0.000 1.250 23 H CB 0.405 30.110 29.762 -0.095 0.000 1.366 23 H HN 0.342 nan 8.280 nan 0.000 0.524 24 S N -0.096 115.642 115.700 0.063 0.000 2.359 24 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 24 S C 2.355 176.931 174.600 -0.040 0.000 1.035 24 S CA 1.253 59.445 58.200 -0.012 0.000 1.018 24 S CB -0.280 62.918 63.200 -0.004 0.000 0.876 24 S HN 0.390 nan 8.310 nan 0.000 0.448 25 S N 0.915 116.621 115.700 0.009 0.000 2.343 25 S HA -0.117 4.353 4.470 -0.000 0.000 0.219 25 S C 1.997 176.594 174.600 -0.006 0.000 1.033 25 S CA 1.502 59.707 58.200 0.008 0.000 1.014 25 S CB -0.642 62.617 63.200 0.099 0.000 0.915 25 S HN 0.280 nan 8.310 nan 0.000 0.435 26 V N 2.934 122.867 119.914 0.031 0.000 2.250 26 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 26 V C 2.704 178.793 176.094 -0.009 0.000 1.065 26 V CA 2.579 64.910 62.300 0.051 0.000 1.039 26 V CB -0.947 30.821 31.823 -0.091 0.000 0.647 26 V HN 0.524 nan 8.190 nan 0.000 0.446 27 R N -0.355 120.071 120.500 -0.124 0.000 2.113 27 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 27 R C 2.569 178.816 176.300 -0.089 0.000 1.142 27 R CA 2.097 58.094 56.100 -0.170 0.000 0.953 27 R CB -0.206 29.926 30.300 -0.281 0.000 0.860 27 R HN 0.513 nan 8.270 nan 0.000 0.438 28 R N -0.819 119.564 120.500 -0.195 0.000 2.061 28 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 28 R C 2.482 178.639 176.300 -0.237 0.000 1.140 28 R CA 1.276 57.158 56.100 -0.364 0.000 0.940 28 R CB -0.921 28.925 30.300 -0.758 0.000 0.839 28 R HN 0.409 nan 8.270 nan 0.000 0.429 29 G N 1.660 110.384 108.800 -0.127 0.000 2.597 29 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.222 29 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.222 29 G C 1.252 175.938 174.900 -0.358 0.000 1.135 29 G CA 1.209 46.289 45.100 -0.033 0.000 0.759 29 G HN 0.329 nan 8.290 nan 0.000 0.595 30 F N 1.538 121.034 119.950 -0.757 0.000 2.069 30 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 30 F C 2.933 178.423 175.800 -0.517 0.000 1.113 30 F CA 2.355 59.658 58.000 -1.162 0.000 1.214 30 F CB -0.633 38.025 39.000 -0.570 0.000 0.978 30 F HN 0.285 nan 8.300 nan 0.000 0.474 31 Q N -0.089 119.384 119.800 -0.545 0.000 2.096 31 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 31 Q C 2.317 178.098 176.000 -0.365 0.000 0.982 31 Q CA 2.049 57.551 55.803 -0.502 0.000 0.850 31 Q CB -0.632 28.016 28.738 -0.150 0.000 0.901 31 Q HN 0.390 nan 8.270 nan 0.000 0.422 32 V N 0.417 120.223 119.914 -0.181 0.000 2.453 32 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 32 V C 1.916 177.949 176.094 -0.102 0.000 1.068 32 V CA 2.010 64.272 62.300 -0.063 0.000 1.070 32 V CB -0.682 31.177 31.823 0.060 0.000 0.664 32 V HN 0.415 nan 8.190 nan 0.000 0.461 33 Y N 1.225 121.347 120.300 -0.296 0.000 2.176 33 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 33 Y C 2.579 178.308 175.900 -0.286 0.000 1.122 33 Y CA 1.977 59.954 58.100 -0.205 0.000 1.128 33 Y CB -0.471 37.904 38.460 -0.142 0.000 1.005 33 Y HN 0.100 nan 8.280 nan 0.000 0.509 34 K N 0.195 120.084 120.400 -0.851 0.000 2.103 34 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 34 K C 1.465 177.727 176.600 -0.563 0.000 1.048 34 K CA 2.206 57.949 56.287 -0.906 0.000 0.930 34 K CB -0.152 31.705 32.500 -1.072 0.000 0.716 34 K HN 0.557 nan 8.250 nan 0.000 0.444 35 Q N -0.635 118.920 119.800 -0.408 0.000 2.282 35 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 35 Q C 1.107 176.983 176.000 -0.206 0.000 0.878 35 Q CA -0.168 55.478 55.803 -0.262 0.000 0.944 35 Q CB 1.194 29.816 28.738 -0.194 0.000 1.100 35 Q HN 0.114 nan 8.270 nan 0.000 0.509 36 V N -2.047 117.741 119.914 -0.209 0.000 3.442 36 V HA -0.090 4.030 4.120 -0.000 0.000 0.205 36 V C 1.760 177.815 176.094 -0.066 0.000 1.320 36 V CA 0.359 62.583 62.300 -0.126 0.000 1.306 36 V CB -0.141 31.622 31.823 -0.100 0.000 1.267 36 V HN 0.319 nan 8.190 nan 0.000 0.538 37 C N 1.758 121.055 119.300 -0.006 0.000 2.450 37 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 37 C C 2.691 177.761 174.990 0.132 0.000 1.335 37 C CA 0.799 59.937 59.018 0.200 0.000 1.749 37 C CB -1.190 26.818 27.740 0.447 0.000 1.963 37 C HN 0.673 nan 8.230 nan 0.000 0.501 38 S N 1.288 116.803 115.700 -0.309 0.000 2.981 38 S HA 0.260 4.730 4.470 -0.000 0.000 0.235 38 S C 1.107 175.636 174.600 -0.118 0.000 0.983 38 S CA 0.717 58.713 58.200 -0.340 0.000 1.051 38 S CB -0.427 62.271 63.200 -0.837 0.000 0.814 38 S HN 0.678 nan 8.310 nan 0.000 0.518 39 A N -0.683 122.116 122.820 -0.036 0.000 2.167 39 A HA 0.377 4.697 4.320 -0.000 0.000 0.208 39 A C 1.606 179.221 177.584 0.052 0.000 1.198 39 A CA 0.421 52.436 52.037 -0.035 0.000 0.863 39 A CB -0.167 18.807 19.000 -0.043 0.000 0.904 39 A HN 0.709 nan 8.150 nan 0.000 0.484 40 C N -1.108 118.251 119.300 0.099 0.000 4.100 40 C HA 0.353 4.813 4.460 -0.000 0.000 0.393 40 C C 0.090 175.068 174.990 -0.020 0.000 1.619 40 C CA -0.627 58.478 59.018 0.146 0.000 1.976 40 C CB -0.696 26.978 27.740 -0.110 0.000 2.992 40 C HN 0.501 nan 8.230 nan 0.000 0.694 41 H N 2.146 121.367 119.070 0.252 0.000 2.481 41 H HA 0.461 5.017 4.556 -0.000 0.000 0.333 41 H C -0.040 175.498 175.328 0.351 0.000 1.066 41 H CA 0.337 56.549 56.048 0.274 0.000 1.209 41 H CB 1.764 31.700 29.762 0.290 0.000 1.445 41 H HN 0.362 nan 8.280 nan 0.000 0.488 42 S N 2.296 118.239 115.700 0.405 0.000 2.646 42 S HA 0.442 4.912 4.470 -0.000 0.000 0.276 42 S C 0.518 175.301 174.600 0.305 0.000 1.222 42 S CA -0.959 57.448 58.200 0.344 0.000 1.014 42 S CB 1.881 65.221 63.200 0.232 0.000 0.991 42 S HN 0.718 nan 8.310 nan 0.000 0.533 43 M N 1.658 121.443 119.600 0.308 0.000 3.718 43 M HA 0.240 4.720 4.480 -0.000 0.000 0.421 43 M C -0.446 175.930 176.300 0.125 0.000 1.795 43 M CA -0.251 55.158 55.300 0.183 0.000 0.603 43 M CB 0.203 32.911 32.600 0.179 0.000 1.428 43 M HN 0.706 nan 8.290 nan 0.000 0.514 44 D N 0.642 121.061 120.400 0.033 0.000 2.254 44 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 44 D C 0.535 176.723 176.300 -0.188 0.000 0.998 44 D CA 1.927 55.847 54.000 -0.135 0.000 0.885 44 D CB -0.064 40.517 40.800 -0.366 0.000 0.915 44 D HN 0.618 nan 8.370 nan 0.000 0.460 45 Y N -0.037 120.286 120.300 0.039 0.000 2.461 45 Y HA 0.137 4.687 4.550 0.000 0.000 0.277 45 Y C 0.755 176.603 175.900 -0.087 0.000 1.182 45 Y CA -0.358 57.773 58.100 0.052 0.000 1.276 45 Y CB 0.496 38.928 38.460 -0.048 0.000 1.087 45 Y HN -0.260 nan 8.280 nan 0.000 0.519 46 V N -0.301 119.476 119.914 -0.227 0.000 2.881 46 V HA 0.904 5.024 4.120 -0.000 0.000 0.316 46 V C -0.060 175.332 176.094 -1.169 0.000 1.070 46 V CA -1.246 60.627 62.300 -0.712 0.000 0.976 46 V CB 1.547 32.824 31.823 -0.909 0.000 1.038 46 V HN 0.050 nan 8.190 nan 0.000 0.446 47 A N 0.574 122.688 122.820 -1.178 0.000 2.572 47 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 47 A C -0.132 177.193 177.584 -0.431 0.000 1.072 47 A CA -0.545 50.941 52.037 -0.919 0.000 0.691 47 A CB 0.864 19.271 19.000 -0.989 0.000 1.291 47 A HN 0.576 nan 8.150 nan 0.000 0.404 48 F N 0.920 120.916 119.950 0.077 0.000 2.192 48 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 48 F C 2.692 178.486 175.800 -0.009 0.000 1.079 48 F CA 2.168 60.258 58.000 0.151 0.000 1.303 48 F CB -0.279 38.796 39.000 0.125 0.000 1.024 48 F HN 0.805 nan 8.300 nan 0.000 0.494 49 R N 0.771 121.340 120.500 0.116 0.000 2.105 49 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 49 R C 1.675 177.992 176.300 0.028 0.000 1.135 49 R CA 1.786 57.914 56.100 0.048 0.000 0.967 49 R CB -1.019 29.288 30.300 0.010 0.000 0.861 49 R HN 0.245 nan 8.270 nan 0.000 0.442 50 N N 1.396 120.095 118.700 -0.001 0.000 2.137 50 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 50 N C 1.959 177.560 175.510 0.152 0.000 1.017 50 N CA 1.472 54.574 53.050 0.087 0.000 0.859 50 N CB -0.247 38.290 38.487 0.084 0.000 1.002 50 N HN 0.317 nan 8.380 nan 0.000 0.428 51 L N 1.122 122.372 121.223 0.046 0.000 2.083 51 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 51 L C 1.002 177.840 176.870 -0.053 0.000 1.083 51 L CA 0.406 55.181 54.840 -0.108 0.000 0.752 51 L CB -0.480 41.425 42.059 -0.258 0.000 0.899 51 L HN 0.057 nan 8.230 nan 0.000 0.433 52 I N 0.227 120.798 120.570 0.002 0.000 3.094 52 I HA -0.108 4.062 4.170 -0.000 0.000 0.291 52 I C 1.774 177.898 176.117 0.011 0.000 1.250 52 I CA 0.822 62.133 61.300 0.019 0.000 1.401 52 I CB -0.266 37.751 38.000 0.029 0.000 1.343 52 I HN 0.361 nan 8.210 nan 0.000 0.599 53 G N 3.145 111.954 108.800 0.016 0.000 2.230 53 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.270 53 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.270 53 G C 0.686 175.598 174.900 0.019 0.000 0.987 53 G CA 0.909 46.025 45.100 0.026 0.000 0.664 53 G HN 0.498 nan 8.290 nan 0.000 0.539 54 V N -0.596 119.279 119.914 -0.065 0.000 2.870 54 V HA 0.241 4.361 4.120 -0.000 0.000 0.232 54 V C 2.244 178.133 176.094 -0.341 0.000 1.161 54 V CA 2.453 64.606 62.300 -0.246 0.000 1.204 54 V CB 0.273 31.853 31.823 -0.406 0.000 1.003 54 V HN 0.803 nan 8.190 nan 0.000 0.499 55 T N -3.031 111.335 114.554 -0.314 0.000 3.087 55 T HA 0.363 4.713 4.350 -0.000 0.000 0.283 55 T C 0.100 174.490 174.700 -0.516 0.000 0.956 55 T CA -0.012 61.863 62.100 -0.374 0.000 0.894 55 T CB 0.093 68.691 68.868 -0.450 0.000 1.160 55 T HN 0.491 nan 8.240 nan 0.000 0.532 56 H N 0.218 119.176 119.070 -0.186 0.000 2.990 56 H HA 0.668 5.224 4.556 -0.000 0.000 0.343 56 H C -0.584 174.701 175.328 -0.071 0.000 1.270 56 H CA -0.660 55.315 56.048 -0.121 0.000 1.118 56 H CB 1.240 30.917 29.762 -0.142 0.000 1.861 56 H HN -0.022 nan 8.280 nan 0.000 0.544 57 T N 0.107 114.719 114.554 0.097 0.000 2.882 57 T HA 0.022 4.372 4.350 -0.000 0.000 0.287 57 T C 1.365 176.095 174.700 0.049 0.000 1.014 57 T CA -0.429 61.700 62.100 0.048 0.000 1.049 57 T CB 0.882 69.770 68.868 0.034 0.000 1.001 57 T HN 0.743 nan 8.240 nan 0.000 0.525 58 E N 0.550 120.768 120.200 0.030 0.000 2.265 58 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 58 E C 1.982 178.592 176.600 0.017 0.000 0.996 58 E CA 0.973 57.387 56.400 0.023 0.000 0.832 58 E CB -0.102 29.608 29.700 0.018 0.000 0.756 58 E HN 0.687 nan 8.360 nan 0.000 0.491 59 A N 1.401 124.232 122.820 0.018 0.000 1.832 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 59 A C 1.945 179.537 177.584 0.014 0.000 1.204 59 A CA 1.312 53.355 52.037 0.011 0.000 0.606 59 A CB -0.541 18.467 19.000 0.012 0.000 0.849 59 A HN 0.295 nan 8.150 nan 0.000 0.445 60 E N 0.092 120.315 120.200 0.038 0.000 2.108 60 E HA -0.302 4.048 4.350 -0.000 0.000 0.203 60 E C 2.294 178.901 176.600 0.012 0.000 1.022 60 E CA 1.399 57.835 56.400 0.060 0.000 0.823 60 E CB -0.461 29.333 29.700 0.157 0.000 0.744 60 E HN 0.592 nan 8.360 nan 0.000 0.456 61 A N 1.851 124.669 122.820 -0.003 0.000 1.865 61 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 61 A C 2.126 179.682 177.584 -0.047 0.000 1.191 61 A CA 1.904 53.924 52.037 -0.027 0.000 0.623 61 A CB -0.541 18.465 19.000 0.010 0.000 0.826 61 A HN 0.141 nan 8.150 nan 0.000 0.444 62 K N -0.380 119.995 120.400 -0.041 0.000 1.987 62 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 62 K C 2.241 178.771 176.600 -0.116 0.000 1.051 62 K CA 1.691 57.934 56.287 -0.073 0.000 0.942 62 K CB -0.499 31.976 32.500 -0.043 0.000 0.722 62 K HN 0.350 nan 8.250 nan 0.000 0.444 63 A N 1.726 124.501 122.820 -0.076 0.000 1.884 63 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 63 A C 2.280 179.798 177.584 -0.111 0.000 1.197 63 A CA 1.956 53.948 52.037 -0.076 0.000 0.637 63 A CB -0.990 17.989 19.000 -0.035 0.000 0.827 63 A HN 0.499 nan 8.150 nan 0.000 0.450 64 L N -1.021 120.149 121.223 -0.088 0.000 2.081 64 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 64 L C 2.812 179.503 176.870 -0.298 0.000 1.080 64 L CA 1.471 56.269 54.840 -0.070 0.000 0.754 64 L CB -0.283 41.788 42.059 0.020 0.000 0.893 64 L HN 0.464 nan 8.230 nan 0.000 0.433 65 A N -1.218 121.243 122.820 -0.600 0.000 2.119 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 65 A C 1.939 179.146 177.584 -0.628 0.000 1.152 65 A CA 0.865 52.129 52.037 -1.290 0.000 0.708 65 A CB -0.261 18.070 19.000 -1.114 0.000 0.805 65 A HN 0.537 nan 8.150 nan 0.000 0.460 66 E N -0.037 119.957 120.200 -0.342 0.000 2.371 66 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 66 E C 1.084 177.586 176.600 -0.162 0.000 1.012 66 E CA 0.366 56.641 56.400 -0.208 0.000 0.860 66 E CB -0.069 29.547 29.700 -0.140 0.000 0.811 66 E HN 0.687 nan 8.360 nan 0.000 0.502 67 E N 0.803 120.907 120.200 -0.161 0.000 2.510 67 E HA -0.060 4.290 4.350 -0.000 0.000 0.202 67 E C -0.032 176.516 176.600 -0.087 0.000 1.072 67 E CA 0.246 56.585 56.400 -0.101 0.000 0.883 67 E CB 0.282 29.938 29.700 -0.074 0.000 0.818 67 E HN -0.010 nan 8.360 nan 0.000 0.548 68 V N 0.549 120.397 119.914 -0.110 0.000 2.960 68 V HA 0.270 4.390 4.120 -0.000 0.000 0.315 68 V C -0.126 175.928 176.094 -0.065 0.000 1.087 68 V CA -0.983 61.280 62.300 -0.061 0.000 0.982 68 V CB 2.268 34.088 31.823 -0.005 0.000 1.039 68 V HN -0.068 nan 8.190 nan 0.000 0.437 69 E N 1.367 121.542 120.200 -0.042 0.000 2.179 69 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 69 E C -1.210 175.372 176.600 -0.031 0.000 0.945 69 E CA -0.455 55.914 56.400 -0.053 0.000 0.792 69 E CB 2.441 32.109 29.700 -0.053 0.000 1.125 69 E HN 0.622 nan 8.360 nan 0.000 0.397 70 V N -0.025 119.860 119.914 -0.049 0.000 2.960 70 V HA 0.420 4.540 4.120 -0.000 0.000 0.315 70 V C -0.348 175.714 176.094 -0.052 0.000 1.087 70 V CA -1.141 61.147 62.300 -0.019 0.000 0.982 70 V CB 1.804 33.634 31.823 0.012 0.000 1.039 70 V HN 0.649 nan 8.190 nan 0.000 0.437 71 Q N 1.518 121.317 119.800 -0.003 0.000 2.331 71 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 71 Q C -1.196 174.837 176.000 0.056 0.000 0.957 71 Q CA -0.223 55.592 55.803 0.020 0.000 0.923 71 Q CB 1.331 30.100 28.738 0.052 0.000 1.212 71 Q HN 0.964 nan 8.270 nan 0.000 0.443 72 D N 2.033 122.487 120.400 0.089 0.000 2.726 72 D HA 0.780 5.420 4.640 -0.000 0.000 0.241 72 D C -0.038 176.568 176.300 0.510 0.000 1.150 72 D CA 0.795 54.934 54.000 0.232 0.000 1.089 72 D CB 1.376 42.266 40.800 0.150 0.000 1.260 72 D HN 0.777 nan 8.370 nan 0.000 0.637 73 G N -0.054 109.073 108.800 0.544 0.000 2.548 73 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.208 73 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.208 73 G C -2.210 172.725 174.900 0.059 0.000 1.308 73 G CA -0.299 44.896 45.100 0.158 0.000 0.924 73 G HN 0.598 nan 8.290 nan 0.000 0.540 74 P HA 0.390 nan 4.420 nan 0.000 0.274 74 P C -0.591 176.552 177.300 -0.262 0.000 1.260 74 P CA 0.450 63.476 63.100 -0.123 0.000 0.793 74 P CB 0.552 32.208 31.700 -0.073 0.000 1.048 75 D N -1.170 119.008 120.400 -0.370 0.000 2.564 75 D HA 0.089 4.729 4.640 -0.000 0.000 0.273 75 D C -0.172 176.005 176.300 -0.205 0.000 1.192 75 D CA -0.641 53.119 54.000 -0.401 0.000 1.080 75 D CB 0.107 40.570 40.800 -0.561 0.000 1.160 75 D HN 0.352 nan 8.370 nan 0.000 0.607 76 E N -0.346 119.755 120.200 -0.165 0.000 2.515 76 E HA 0.152 4.502 4.350 -0.000 0.000 0.315 76 E C -0.272 176.279 176.600 -0.081 0.000 1.523 76 E CA -0.039 56.303 56.400 -0.097 0.000 1.704 76 E CB -0.335 29.322 29.700 -0.072 0.000 1.395 76 E HN 0.256 nan 8.360 nan 0.000 0.490 77 N N -0.919 117.729 118.700 -0.087 0.000 1.890 77 N HA -0.004 4.736 4.740 -0.000 0.000 0.250 77 N C 0.918 176.391 175.510 -0.061 0.000 1.380 77 N CA 0.777 53.789 53.050 -0.064 0.000 0.755 77 N CB 1.132 39.582 38.487 -0.062 0.000 1.203 77 N HN 0.394 nan 8.380 nan 0.000 0.539 78 G N 0.886 109.637 108.800 -0.082 0.000 2.234 78 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 78 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 78 G C -0.076 174.786 174.900 -0.063 0.000 0.997 78 G CA 0.193 45.254 45.100 -0.065 0.000 0.623 78 G HN 0.216 nan 8.290 nan 0.000 0.514 79 E N 0.655 120.814 120.200 -0.069 0.000 2.404 79 E HA 0.413 4.763 4.350 -0.000 0.000 0.261 79 E C 0.938 177.510 176.600 -0.047 0.000 1.074 79 E CA -0.086 56.289 56.400 -0.041 0.000 0.917 79 E CB 0.732 30.416 29.700 -0.027 0.000 0.965 79 E HN 0.496 nan 8.360 nan 0.000 0.433 80 L N 3.180 124.422 121.223 0.032 0.000 2.395 80 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 80 L C 0.520 177.539 176.870 0.248 0.000 1.133 80 L CA -0.303 54.610 54.840 0.122 0.000 0.812 80 L CB 0.112 42.240 42.059 0.114 0.000 1.125 80 L HN 0.469 nan 8.230 nan 0.000 0.452 81 F N -0.845 119.110 119.950 0.009 0.000 2.790 81 F HA 0.760 5.287 4.527 -0.000 0.000 0.337 81 F C -0.765 175.040 175.800 0.009 0.000 1.163 81 F CA -1.550 56.454 58.000 0.007 0.000 0.997 81 F CB 1.757 40.761 39.000 0.006 0.000 1.437 81 F HN 0.131 nan 8.300 nan 0.000 0.512 82 M N 1.919 121.453 119.600 -0.110 0.000 2.578 82 M HA 0.557 5.037 4.480 -0.000 0.000 0.321 82 M C -0.647 175.393 176.300 -0.434 0.000 1.182 82 M CA -0.537 54.619 55.300 -0.239 0.000 0.965 82 M CB 2.137 34.682 32.600 -0.093 0.000 1.694 82 M HN 0.912 nan 8.290 nan 0.000 0.461 83 R N 1.397 121.691 120.500 -0.343 0.000 2.692 83 R HA 0.727 5.067 4.340 -0.000 0.000 0.269 83 R C -3.266 172.928 176.300 -0.176 0.000 1.030 83 R CA -1.443 54.474 56.100 -0.304 0.000 0.882 83 R CB 1.778 31.834 30.300 -0.406 0.000 1.250 83 R HN 0.314 nan 8.270 nan 0.000 0.465 84 P HA 0.145 nan 4.420 nan 0.000 0.278 84 P C -0.061 177.172 177.300 -0.111 0.000 1.238 84 P CA -0.010 63.024 63.100 -0.111 0.000 0.794 84 P CB 1.167 32.809 31.700 -0.097 0.000 0.955 85 G N 2.628 111.353 108.800 -0.125 0.000 2.544 85 G HA2 0.378 4.338 3.960 -0.000 0.000 0.242 85 G HA3 0.378 4.338 3.960 -0.000 0.000 0.242 85 G C -0.279 174.525 174.900 -0.161 0.000 1.247 85 G CA -0.494 44.523 45.100 -0.139 0.000 0.840 85 G HN 0.623 nan 8.290 nan 0.000 0.578 86 K N 0.690 121.026 120.400 -0.108 0.000 2.400 86 K HA 0.443 4.763 4.320 -0.000 0.000 0.246 86 K C 1.416 177.991 176.600 -0.041 0.000 0.995 86 K CA -0.895 55.343 56.287 -0.081 0.000 0.840 86 K CB 2.055 34.538 32.500 -0.029 0.000 1.293 86 K HN 0.398 nan 8.250 nan 0.000 0.445 87 I N -1.156 119.405 120.570 -0.016 0.000 2.300 87 I HA -0.296 3.874 4.170 -0.000 0.000 0.252 87 I C 1.672 177.855 176.117 0.109 0.000 1.119 87 I CA 1.962 63.304 61.300 0.069 0.000 1.384 87 I CB -0.627 37.402 38.000 0.048 0.000 1.062 87 I HN 0.678 nan 8.210 nan 0.000 0.426 88 S N -0.455 115.291 115.700 0.076 0.000 2.727 88 S HA 0.060 4.530 4.470 -0.000 0.000 0.226 88 S C 0.315 174.998 174.600 0.138 0.000 0.963 88 S CA -0.203 58.046 58.200 0.082 0.000 0.950 88 S CB -0.819 62.429 63.200 0.080 0.000 0.779 88 S HN 0.439 nan 8.310 nan 0.000 0.532 89 D N 0.859 121.375 120.400 0.193 0.000 2.181 89 D HA 0.378 5.018 4.640 -0.000 0.000 0.248 89 D C -0.877 175.620 176.300 0.328 0.000 1.020 89 D CA -0.390 53.791 54.000 0.302 0.000 0.891 89 D CB 0.819 41.791 40.800 0.286 0.000 1.187 89 D HN 0.206 nan 8.370 nan 0.000 0.443 90 Y N 0.908 121.334 120.300 0.211 0.000 2.304 90 Y HA 0.172 4.722 4.550 -0.000 0.000 0.328 90 Y C 0.720 176.780 175.900 0.267 0.000 1.123 90 Y CA -0.705 57.459 58.100 0.108 0.000 1.218 90 Y CB 0.426 38.889 38.460 0.005 0.000 1.207 90 Y HN 0.185 nan 8.280 nan 0.000 0.495 91 F N 3.800 123.759 119.950 0.014 0.000 2.537 91 F HA -0.040 4.487 4.527 -0.000 0.000 0.402 91 F C -1.736 174.168 175.800 0.174 0.000 1.005 91 F CA -2.271 55.737 58.000 0.014 0.000 1.203 91 F CB -0.902 38.130 39.000 0.053 0.000 0.955 91 F HN 0.302 nan 8.300 nan 0.000 0.547 92 P HA 0.039 nan 4.420 nan 0.000 0.265 92 P C -0.408 177.012 177.300 0.200 0.000 1.193 92 P CA -0.066 63.178 63.100 0.241 0.000 0.765 92 P CB 0.461 32.271 31.700 0.183 0.000 0.823 93 K N 4.504 125.001 120.400 0.162 0.000 2.270 93 K HA 0.169 4.489 4.320 -0.000 0.000 0.276 93 K C -1.684 174.984 176.600 0.114 0.000 1.023 93 K CA -1.218 55.166 56.287 0.162 0.000 0.955 93 K CB 0.116 32.700 32.500 0.140 0.000 0.975 93 K HN 0.318 nan 8.250 nan 0.000 0.471 94 P HA 0.041 nan 4.420 nan 0.000 0.245 94 P C -0.890 176.195 177.300 -0.357 0.000 1.203 94 P CA 0.749 63.798 63.100 -0.086 0.000 0.792 94 P CB 0.342 32.019 31.700 -0.037 0.000 0.997 95 Y N -1.875 118.441 120.300 0.027 0.000 2.790 95 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 95 Y C -1.769 174.145 175.900 0.024 0.000 1.230 95 Y CA -2.095 56.016 58.100 0.019 0.000 1.121 95 Y CB -0.030 38.438 38.460 0.013 0.000 1.328 95 Y HN -0.335 nan 8.280 nan 0.000 0.514 96 P HA 0.197 nan 4.420 nan 0.000 0.269 96 P C -1.452 175.906 177.300 0.096 0.000 1.231 96 P CA 0.226 63.393 63.100 0.111 0.000 0.865 96 P CB 0.644 32.390 31.700 0.077 0.000 1.243 97 N N -2.839 115.926 118.700 0.108 0.000 2.635 97 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 97 N C -2.620 172.910 175.510 0.033 0.000 1.078 97 N CA -1.695 51.391 53.050 0.060 0.000 1.012 97 N CB 0.142 38.655 38.487 0.044 0.000 1.677 97 N HN -0.321 nan 8.380 nan 0.000 0.514 98 P HA -0.332 nan 4.420 nan 0.000 0.222 98 P C 0.624 177.893 177.300 -0.051 0.000 1.159 98 P CA 1.862 64.931 63.100 -0.051 0.000 0.920 98 P CB 0.278 31.962 31.700 -0.028 0.000 0.793 99 E N -0.206 119.986 120.200 -0.014 0.000 2.169 99 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 99 E C 2.243 178.843 176.600 0.000 0.000 1.016 99 E CA 2.109 58.506 56.400 -0.005 0.000 0.817 99 E CB -1.012 28.694 29.700 0.010 0.000 0.736 99 E HN 0.392 nan 8.360 nan 0.000 0.462 100 A N 0.476 123.309 122.820 0.021 0.000 1.874 100 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 100 A C 2.342 179.955 177.584 0.048 0.000 1.189 100 A CA 1.365 53.447 52.037 0.075 0.000 0.615 100 A CB -0.776 18.316 19.000 0.153 0.000 0.830 100 A HN 0.287 nan 8.150 nan 0.000 0.443 101 A N 0.239 122.950 122.820 -0.181 0.000 1.865 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 101 A C 2.215 179.599 177.584 -0.333 0.000 1.191 101 A CA 1.765 53.342 52.037 -0.766 0.000 0.623 101 A CB -0.602 17.734 19.000 -1.106 0.000 0.826 101 A HN 0.535 nan 8.150 nan 0.000 0.444 102 R N -0.623 119.759 120.500 -0.197 0.000 2.113 102 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 102 R C 2.450 178.720 176.300 -0.049 0.000 1.142 102 R CA 1.455 57.493 56.100 -0.102 0.000 0.953 102 R CB -0.644 29.621 30.300 -0.058 0.000 0.860 102 R HN 0.547 nan 8.270 nan 0.000 0.438 103 A N 0.964 123.773 122.820 -0.018 0.000 1.948 103 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 103 A C 1.862 179.471 177.584 0.040 0.000 1.177 103 A CA 1.891 53.940 52.037 0.021 0.000 0.636 103 A CB -0.373 18.653 19.000 0.042 0.000 0.815 103 A HN 0.420 nan 8.150 nan 0.000 0.449 104 A N -1.548 121.312 122.820 0.067 0.000 2.842 104 A HA 0.465 4.785 4.320 -0.000 0.000 0.298 104 A C 0.565 178.188 177.584 0.065 0.000 1.293 104 A CA -0.172 51.927 52.037 0.104 0.000 0.959 104 A CB -0.154 18.981 19.000 0.226 0.000 1.119 104 A HN 0.419 nan 8.150 nan 0.000 0.564 105 N N 0.314 119.018 118.700 0.007 0.000 1.899 105 N HA 0.007 4.747 4.740 -0.000 0.000 0.223 105 N C -0.754 174.744 175.510 -0.020 0.000 1.411 105 N CA -0.130 52.910 53.050 -0.018 0.000 0.737 105 N CB 0.443 38.887 38.487 -0.071 0.000 1.100 105 N HN 0.373 nan 8.380 nan 0.000 0.527 106 N N 0.803 119.500 118.700 -0.006 0.000 2.825 106 N HA -0.142 4.598 4.740 -0.000 0.000 0.253 106 N C 0.882 176.389 175.510 -0.004 0.000 1.097 106 N CA 0.936 53.987 53.050 0.002 0.000 0.673 106 N CB -1.168 37.326 38.487 0.012 0.000 0.923 106 N HN 0.563 nan 8.380 nan 0.000 0.561 107 G N -0.860 107.935 108.800 -0.010 0.000 2.377 107 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.250 107 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.250 107 G C 0.394 175.283 174.900 -0.019 0.000 1.039 107 G CA 1.043 46.138 45.100 -0.009 0.000 0.625 107 G HN 1.371 nan 8.290 nan 0.000 0.526 108 A N 0.050 122.853 122.820 -0.028 0.000 2.511 108 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 108 A C 0.103 177.647 177.584 -0.067 0.000 1.069 108 A CA 0.722 52.738 52.037 -0.035 0.000 0.763 108 A CB 0.706 19.677 19.000 -0.048 0.000 1.001 108 A HN 1.486 nan 8.150 nan 0.000 0.498 109 L N 5.646 126.843 121.223 -0.044 0.000 2.313 109 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 109 L C -2.130 174.721 176.870 -0.031 0.000 1.028 109 L CA -2.007 52.792 54.840 -0.070 0.000 0.871 109 L CB 1.358 43.397 42.059 -0.034 0.000 1.242 109 L HN 0.484 nan 8.230 nan 0.000 0.434 110 P HA 0.167 nan 4.420 nan 0.000 0.268 110 P C -2.584 174.800 177.300 0.140 0.000 1.282 110 P CA -0.995 62.073 63.100 -0.054 0.000 0.880 110 P CB -0.128 31.263 31.700 -0.514 0.000 0.971 111 P HA -0.051 nan 4.420 nan 0.000 0.267 111 P C 0.108 177.569 177.300 0.269 0.000 1.200 111 P CA 0.231 63.457 63.100 0.210 0.000 0.772 111 P CB 0.913 32.711 31.700 0.164 0.000 0.855 112 D N 2.141 122.655 120.400 0.190 0.000 2.443 112 D HA -0.014 4.626 4.640 -0.000 0.000 0.239 112 D C 0.530 176.908 176.300 0.129 0.000 1.136 112 D CA 0.056 54.167 54.000 0.186 0.000 0.879 112 D CB 0.606 41.504 40.800 0.163 0.000 1.195 112 D HN 0.316 nan 8.370 nan 0.000 0.443 113 L N 3.118 124.384 121.223 0.072 0.000 2.791 113 L HA 0.030 4.370 4.340 -0.000 0.000 0.239 113 L C 2.088 178.891 176.870 -0.112 0.000 1.203 113 L CA -0.362 54.448 54.840 -0.051 0.000 1.002 113 L CB 0.094 42.070 42.059 -0.138 0.000 1.295 113 L HN 0.283 nan 8.230 nan 0.000 0.504 114 S N -0.264 115.408 115.700 -0.048 0.000 2.349 114 S HA -0.146 4.324 4.470 -0.000 0.000 0.216 114 S C 1.340 175.711 174.600 -0.382 0.000 1.033 114 S CA 1.436 59.515 58.200 -0.201 0.000 1.021 114 S CB -0.233 62.985 63.200 0.030 0.000 0.968 114 S HN 0.420 nan 8.310 nan 0.000 0.426 115 Y N 0.625 120.869 120.300 -0.094 0.000 2.461 115 Y HA 0.302 4.852 4.550 -0.000 0.000 0.277 115 Y C 1.657 177.487 175.900 -0.117 0.000 1.182 115 Y CA -0.704 57.308 58.100 -0.146 0.000 1.276 115 Y CB -0.301 38.057 38.460 -0.170 0.000 1.087 115 Y HN 0.146 nan 8.280 nan 0.000 0.519 116 I N 0.574 121.144 120.570 0.000 0.000 2.113 116 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 116 I C 2.475 178.583 176.117 -0.015 0.000 1.057 116 I CA 1.961 63.258 61.300 -0.004 0.000 1.314 116 I CB -0.741 37.242 38.000 -0.027 0.000 1.022 116 I HN 0.170 nan 8.210 nan 0.000 0.408 117 V N -0.370 119.513 119.914 -0.051 0.000 2.282 117 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 117 V C 2.018 178.085 176.094 -0.046 0.000 1.057 117 V CA 2.430 64.702 62.300 -0.046 0.000 1.032 117 V CB -1.513 30.245 31.823 -0.108 0.000 0.645 117 V HN 0.516 nan 8.190 nan 0.000 0.447 118 N N 0.982 119.654 118.700 -0.047 0.000 2.521 118 N HA 0.225 4.965 4.740 -0.000 0.000 0.188 118 N C 1.445 176.906 175.510 -0.081 0.000 1.146 118 N CA 1.160 54.178 53.050 -0.052 0.000 0.893 118 N CB 0.376 38.846 38.487 -0.028 0.000 0.975 118 N HN 0.722 nan 8.380 nan 0.000 0.451 119 A N -0.081 122.698 122.820 -0.068 0.000 2.169 119 A HA 0.170 4.490 4.320 -0.000 0.000 0.210 119 A C 0.889 178.377 177.584 -0.161 0.000 1.168 119 A CA 0.348 52.327 52.037 -0.097 0.000 0.813 119 A CB 0.514 19.493 19.000 -0.036 0.000 0.861 119 A HN -0.057 nan 8.150 nan 0.000 0.481 120 R N 0.424 120.828 120.500 -0.161 0.000 2.711 120 R HA 0.342 4.682 4.340 -0.000 0.000 0.284 120 R C -1.060 175.076 176.300 -0.273 0.000 0.968 120 R CA -0.701 55.242 56.100 -0.263 0.000 0.924 120 R CB 0.512 30.663 30.300 -0.247 0.000 1.162 120 R HN 0.378 nan 8.270 nan 0.000 0.465 121 H N 0.154 119.066 119.070 -0.264 0.000 2.848 121 H HA 0.067 4.623 4.556 -0.000 0.000 0.341 121 H C 1.274 176.527 175.328 -0.126 0.000 1.060 121 H CA 1.775 57.729 56.048 -0.158 0.000 1.444 121 H CB 0.882 30.563 29.762 -0.135 0.000 1.446 121 H HN 0.905 nan 8.280 nan 0.000 0.583 122 G N 2.456 111.336 108.800 0.134 0.000 2.179 122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 122 G C 1.058 176.061 174.900 0.173 0.000 0.977 122 G CA 0.582 45.786 45.100 0.172 0.000 0.641 122 G HN 1.180 nan 8.290 nan 0.000 0.533 123 G N 1.281 110.138 108.800 0.094 0.000 2.596 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.421 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.421 123 G C 1.421 176.375 174.900 0.090 0.000 1.364 123 G CA 2.135 47.270 45.100 0.058 0.000 0.954 123 G HN 1.662 nan 8.290 nan 0.000 0.524 124 E N 0.343 120.489 120.200 -0.090 0.000 2.130 124 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 124 E C 1.806 178.500 176.600 0.156 0.000 0.998 124 E CA 2.101 58.390 56.400 -0.186 0.000 0.806 124 E CB -0.649 28.543 29.700 -0.846 0.000 0.738 124 E HN 0.542 nan 8.360 nan 0.000 0.459 125 D N 0.212 120.785 120.400 0.288 0.000 2.133 125 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 125 D C 1.747 178.236 176.300 0.315 0.000 0.997 125 D CA 1.377 55.677 54.000 0.501 0.000 0.840 125 D CB -0.448 40.629 40.800 0.461 0.000 0.947 125 D HN 0.379 nan 8.370 nan 0.000 0.452 126 Y N 1.114 121.492 120.300 0.130 0.000 2.114 126 Y HA -0.123 4.427 4.550 -0.000 0.000 0.284 126 Y C 2.236 178.169 175.900 0.054 0.000 1.119 126 Y CA 0.992 59.118 58.100 0.042 0.000 1.108 126 Y CB -0.678 37.801 38.460 0.032 0.000 0.995 126 Y HN -0.233 nan 8.280 nan 0.000 0.491 127 V N 1.024 120.923 119.914 -0.024 0.000 2.636 127 V HA -0.300 3.820 4.120 -0.000 0.000 0.258 127 V C 2.068 178.111 176.094 -0.084 0.000 1.092 127 V CA 2.036 64.255 62.300 -0.134 0.000 1.110 127 V CB -1.098 30.762 31.823 0.061 0.000 0.685 127 V HN 0.538 nan 8.190 nan 0.000 0.481 128 F N 0.976 120.859 119.950 -0.112 0.000 2.025 128 F HA -0.132 4.395 4.527 0.000 0.000 0.291 128 F C 2.686 178.379 175.800 -0.179 0.000 1.150 128 F CA 1.974 59.910 58.000 -0.107 0.000 1.166 128 F CB -0.674 38.208 39.000 -0.197 0.000 0.995 128 F HN 0.074 nan 8.300 nan 0.000 0.474 129 S N 1.106 116.793 115.700 -0.022 0.000 2.409 129 S HA -0.296 4.174 4.470 -0.000 0.000 0.237 129 S C 1.831 176.421 174.600 -0.017 0.000 1.060 129 S CA 1.706 59.882 58.200 -0.040 0.000 1.052 129 S CB -0.950 61.972 63.200 -0.464 0.000 0.871 129 S HN 0.397 nan 8.310 nan 0.000 0.465 130 L N 1.806 122.871 121.223 -0.263 0.000 1.955 130 L HA -0.104 4.236 4.340 -0.000 0.000 0.213 130 L C 2.069 178.830 176.870 -0.182 0.000 1.072 130 L CA 1.722 56.406 54.840 -0.260 0.000 0.755 130 L CB -0.864 40.936 42.059 -0.432 0.000 0.888 130 L HN 0.316 nan 8.230 nan 0.000 0.432 131 L N -0.960 120.170 121.223 -0.155 0.000 1.944 131 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 131 L C 1.178 178.034 176.870 -0.023 0.000 1.075 131 L CA 1.704 56.520 54.840 -0.041 0.000 0.767 131 L CB -1.882 40.087 42.059 -0.149 0.000 0.890 131 L HN 0.436 nan 8.230 nan 0.000 0.434 132 T N -0.799 113.610 114.554 -0.241 0.000 3.474 132 T HA 0.457 4.807 4.350 -0.000 0.000 0.270 132 T C 0.570 175.289 174.700 0.031 0.000 1.079 132 T CA 0.141 62.148 62.100 -0.154 0.000 1.110 132 T CB 0.249 68.888 68.868 -0.382 0.000 1.087 132 T HN 0.585 nan 8.240 nan 0.000 0.784 133 G N 1.276 110.140 108.800 0.108 0.000 4.569 133 G HA2 0.065 4.025 3.960 -0.000 0.000 0.221 133 G HA3 0.065 4.025 3.960 -0.000 0.000 0.221 133 G C -0.426 174.509 174.900 0.059 0.000 0.778 133 G CA -0.793 44.371 45.100 0.107 0.000 1.115 133 G HN 0.564 nan 8.290 nan 0.000 0.774 134 Y N 0.688 120.999 120.300 0.019 0.000 2.301 134 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 134 Y C 1.254 177.189 175.900 0.060 0.000 1.242 134 Y CA 0.371 58.489 58.100 0.028 0.000 1.323 134 Y CB 1.243 39.733 38.460 0.050 0.000 1.266 134 Y HN 0.640 nan 8.280 nan 0.000 0.527 135 C N -0.991 118.489 119.300 0.299 0.000 3.216 135 C HA 0.346 4.806 4.460 -0.000 0.000 0.346 135 C C -1.457 173.714 174.990 0.303 0.000 1.384 135 C CA -1.452 57.710 59.018 0.241 0.000 1.208 135 C CB 0.948 28.790 27.740 0.171 0.000 1.483 135 C HN 0.721 nan 8.230 nan 0.000 0.453 136 D N 3.066 123.553 120.400 0.144 0.000 2.372 136 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 136 D C -2.046 174.156 176.300 -0.163 0.000 1.121 136 D CA 0.148 54.163 54.000 0.026 0.000 0.898 136 D CB 0.926 41.718 40.800 -0.014 0.000 1.202 136 D HN 0.587 nan 8.370 nan 0.000 0.428 137 P HA 0.199 nan 4.420 nan 0.000 0.274 137 P C -2.390 174.653 177.300 -0.427 0.000 1.231 137 P CA -0.987 61.532 63.100 -0.968 0.000 0.790 137 P CB 0.363 31.576 31.700 -0.812 0.000 0.951 138 P HA 0.226 nan 4.420 nan 0.000 0.279 138 P C -0.477 176.753 177.300 -0.116 0.000 1.276 138 P CA -0.509 62.503 63.100 -0.146 0.000 0.801 138 P CB 0.442 32.096 31.700 -0.075 0.000 1.127 139 A N -0.519 122.262 122.820 -0.065 0.000 2.561 139 A HA 0.359 4.679 4.320 -0.000 0.000 0.234 139 A C 1.477 179.038 177.584 -0.038 0.000 1.055 139 A CA 1.015 53.024 52.037 -0.046 0.000 0.756 139 A CB -1.571 17.413 19.000 -0.027 0.000 0.986 139 A HN 0.957 nan 8.150 nan 0.000 0.505 140 G N 0.452 109.233 108.800 -0.031 0.000 2.267 140 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 140 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 140 G C 0.283 175.172 174.900 -0.017 0.000 0.998 140 G CA 0.299 45.388 45.100 -0.017 0.000 0.620 140 G HN 1.647 nan 8.290 nan 0.000 0.529 141 V N 2.513 122.400 119.914 -0.045 0.000 2.353 141 V HA 0.520 4.640 4.120 -0.000 0.000 0.264 141 V C 0.764 176.827 176.094 -0.051 0.000 1.049 141 V CA -0.184 62.090 62.300 -0.044 0.000 0.896 141 V CB 1.167 32.926 31.823 -0.106 0.000 1.025 141 V HN 0.984 nan 8.190 nan 0.000 0.475 142 V N 3.858 123.771 119.914 -0.003 0.000 2.370 142 V HA 0.647 4.767 4.120 -0.000 0.000 0.283 142 V C -0.162 175.958 176.094 0.044 0.000 1.023 142 V CA -0.688 61.615 62.300 0.007 0.000 0.857 142 V CB 1.362 33.192 31.823 0.012 0.000 0.985 142 V HN 0.405 nan 8.190 nan 0.000 0.443 143 V N 6.267 126.213 119.914 0.053 0.000 2.432 143 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 143 V C 0.844 176.987 176.094 0.081 0.000 1.043 143 V CA -0.653 61.708 62.300 0.102 0.000 0.925 143 V CB 1.255 33.167 31.823 0.148 0.000 0.985 143 V HN 1.160 nan 8.190 nan 0.000 0.466 144 R N 3.674 124.225 120.500 0.085 0.000 2.679 144 R HA 0.132 4.472 4.340 -0.000 0.000 0.268 144 R C 0.305 176.648 176.300 0.072 0.000 1.044 144 R CA -0.313 55.828 56.100 0.068 0.000 1.105 144 R CB 0.667 31.006 30.300 0.065 0.000 0.989 144 R HN 0.807 nan 8.270 nan 0.000 0.447 145 E N 1.799 122.032 120.200 0.055 0.000 2.463 145 E HA -0.014 4.336 4.350 -0.000 0.000 0.248 145 E C 0.211 176.852 176.600 0.067 0.000 1.106 145 E CA 1.090 57.521 56.400 0.052 0.000 0.946 145 E CB -0.193 29.528 29.700 0.035 0.000 0.971 145 E HN 0.926 nan 8.360 nan 0.000 0.478 146 G N 3.952 112.811 108.800 0.100 0.000 2.480 146 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 146 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 146 G C -0.016 174.990 174.900 0.178 0.000 1.004 146 G CA -0.201 44.971 45.100 0.121 0.000 0.696 146 G HN 0.460 nan 8.290 nan 0.000 0.478 147 L N 1.359 122.696 121.223 0.191 0.000 2.334 147 L HA 0.679 5.019 4.340 -0.000 0.000 0.272 147 L C 0.205 177.317 176.870 0.404 0.000 1.020 147 L CA -1.169 53.783 54.840 0.188 0.000 0.812 147 L CB 1.546 43.667 42.059 0.104 0.000 1.264 147 L HN 0.225 nan 8.230 nan 0.000 0.439 148 H N -0.092 119.028 119.070 0.084 0.000 2.569 148 H HA 0.262 4.818 4.556 -0.000 0.000 0.357 148 H C -1.342 174.111 175.328 0.209 0.000 1.153 148 H CA -0.869 55.272 56.048 0.155 0.000 1.193 148 H CB 2.218 32.078 29.762 0.164 0.000 1.602 148 H HN 0.407 nan 8.280 nan 0.000 0.523 149 Y N 2.396 122.844 120.300 0.247 0.000 2.359 149 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 149 Y C -0.129 175.855 175.900 0.140 0.000 1.143 149 Y CA -0.028 58.164 58.100 0.154 0.000 1.318 149 Y CB 0.483 39.004 38.460 0.103 0.000 1.234 149 Y HN 0.604 nan 8.280 nan 0.000 0.522 150 N N 7.643 125.940 118.700 -0.672 0.000 2.655 150 N HA 0.155 4.895 4.740 -0.000 0.000 0.277 150 N C -2.535 172.579 175.510 -0.660 0.000 1.177 150 N CA -1.316 51.365 53.050 -0.615 0.000 0.882 150 N CB 2.073 40.134 38.487 -0.709 0.000 1.481 150 N HN 0.326 nan 8.380 nan 0.000 0.547 151 P HA -0.101 nan 4.420 nan 0.000 0.220 151 P C 0.775 177.992 177.300 -0.139 0.000 1.148 151 P CA 0.992 63.849 63.100 -0.405 0.000 0.803 151 P CB 0.166 31.691 31.700 -0.290 0.000 0.782 152 Y N -1.074 119.174 120.300 -0.087 0.000 2.578 152 Y HA 0.185 4.735 4.550 -0.000 0.000 0.297 152 Y C 0.983 176.965 175.900 0.137 0.000 1.176 152 Y CA -0.472 57.633 58.100 0.009 0.000 1.315 152 Y CB -0.954 37.480 38.460 -0.044 0.000 1.031 152 Y HN -0.093 nan 8.280 nan 0.000 0.524 153 F N 3.258 123.242 119.950 0.056 0.000 2.467 153 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 153 F C -2.561 173.247 175.800 0.013 0.000 1.123 153 F CA -3.300 54.741 58.000 0.069 0.000 0.964 153 F CB 1.470 40.459 39.000 -0.020 0.000 1.136 153 F HN -0.247 nan 8.300 nan 0.000 0.447 154 P HA 0.119 nan 4.420 nan 0.000 0.261 154 P C 0.514 177.689 177.300 -0.209 0.000 1.183 154 P CA 1.555 64.439 63.100 -0.360 0.000 0.761 154 P CB 0.823 32.260 31.700 -0.438 0.000 0.785 155 G N 3.321 112.130 108.800 0.015 0.000 2.217 155 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 155 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 155 G C 0.652 175.681 174.900 0.215 0.000 0.990 155 G CA 0.461 45.640 45.100 0.132 0.000 0.627 155 G HN 0.432 nan 8.290 nan 0.000 0.522 156 Q N -2.151 117.789 119.800 0.233 0.000 2.264 156 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 156 Q C 0.957 176.986 176.000 0.048 0.000 0.702 156 Q CA 2.553 58.390 55.803 0.058 0.000 1.411 156 Q CB -2.135 26.626 28.738 0.038 0.000 1.717 156 Q HN 2.235 nan 8.270 nan 0.000 0.683 157 A N 0.389 123.337 122.820 0.213 0.000 2.412 157 A HA 0.656 4.976 4.320 -0.000 0.000 0.334 157 A C -0.302 177.201 177.584 -0.134 0.000 1.419 157 A CA -0.499 51.599 52.037 0.101 0.000 0.930 157 A CB 0.295 19.391 19.000 0.159 0.000 1.149 157 A HN 0.363 nan 8.150 nan 0.000 0.515 158 I N 1.990 122.282 120.570 -0.462 0.000 2.488 158 I HA 0.540 4.710 4.170 -0.000 0.000 0.299 158 I C 1.135 177.018 176.117 -0.390 0.000 0.984 158 I CA -0.294 60.485 61.300 -0.868 0.000 1.250 158 I CB 1.912 39.320 38.000 -0.987 0.000 1.389 158 I HN 0.517 nan 8.210 nan 0.000 0.488 159 G N 6.429 115.029 108.800 -0.334 0.000 2.985 159 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 159 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 159 G C 0.505 175.228 174.900 -0.294 0.000 1.165 159 G CA -0.312 44.647 45.100 -0.235 0.000 0.776 159 G HN 0.567 nan 8.290 nan 0.000 0.541 160 M N 1.879 121.327 119.600 -0.253 0.000 2.211 160 M HA 0.653 5.133 4.480 -0.000 0.000 0.356 160 M C 0.145 176.305 176.300 -0.234 0.000 1.216 160 M CA -0.509 54.707 55.300 -0.140 0.000 1.134 160 M CB 1.243 33.867 32.600 0.041 0.000 1.564 160 M HN 0.028 nan 8.290 nan 0.000 0.463 161 A N 6.219 128.915 122.820 -0.206 0.000 2.354 161 A HA 0.572 4.892 4.320 -0.000 0.000 0.269 161 A C -2.516 174.966 177.584 -0.170 0.000 1.109 161 A CA -1.599 50.379 52.037 -0.100 0.000 0.800 161 A CB -0.415 18.652 19.000 0.111 0.000 1.045 161 A HN 0.628 nan 8.150 nan 0.000 0.489 162 P HA 0.018 nan 4.420 nan 0.000 0.256 162 P C -1.644 175.576 177.300 -0.134 0.000 1.189 162 P CA -0.431 62.280 63.100 -0.649 0.000 0.808 162 P CB 0.297 31.583 31.700 -0.691 0.000 0.793 163 P HA -0.049 nan 4.420 nan 0.000 0.222 163 P C 0.320 177.562 177.300 -0.097 0.000 1.153 163 P CA 1.152 64.244 63.100 -0.013 0.000 0.798 163 P CB 0.307 32.032 31.700 0.041 0.000 0.796 164 I N -1.861 118.664 120.570 -0.075 0.000 2.603 164 I HA 0.610 4.780 4.170 -0.000 0.000 0.300 164 I C -1.194 174.888 176.117 -0.058 0.000 1.017 164 I CA -1.750 59.448 61.300 -0.170 0.000 1.098 164 I CB 2.001 39.934 38.000 -0.111 0.000 1.279 164 I HN -0.162 nan 8.210 nan 0.000 0.437 165 Y N 2.051 122.324 120.300 -0.045 0.000 2.313 165 Y HA 0.424 4.974 4.550 -0.000 0.000 0.320 165 Y C -0.652 175.217 175.900 -0.051 0.000 1.171 165 Y CA -1.365 56.708 58.100 -0.046 0.000 1.093 165 Y CB 0.099 38.530 38.460 -0.048 0.000 1.224 165 Y HN 0.643 nan 8.280 nan 0.000 0.421 166 N N 4.399 123.158 118.700 0.099 0.000 1.661 166 N HA -0.238 4.502 4.740 -0.000 0.000 0.359 166 N C 0.192 175.724 175.510 0.036 0.000 1.219 166 N CA 2.004 55.076 53.050 0.037 0.000 0.775 166 N CB 0.219 38.734 38.487 0.046 0.000 0.987 166 N HN 1.087 nan 8.380 nan 0.000 0.521 167 E N -0.794 119.375 120.200 -0.053 0.000 3.065 167 E HA -0.276 4.074 4.350 -0.000 0.000 0.277 167 E C 0.761 177.325 176.600 -0.060 0.000 1.008 167 E CA 0.443 56.805 56.400 -0.064 0.000 0.864 167 E CB -1.141 28.551 29.700 -0.014 0.000 1.439 167 E HN 0.680 nan 8.360 nan 0.000 0.445 168 I N 0.793 121.287 120.570 -0.127 0.000 3.164 168 I HA -0.057 4.113 4.170 -0.000 0.000 0.278 168 I C 0.769 176.773 176.117 -0.189 0.000 1.320 168 I CA 0.874 62.028 61.300 -0.244 0.000 1.422 168 I CB -0.035 37.540 38.000 -0.708 0.000 1.066 168 I HN 0.259 nan 8.210 nan 0.000 0.503 169 L N -2.786 118.342 121.223 -0.157 0.000 3.207 169 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 169 L C -1.901 174.880 176.870 -0.149 0.000 0.968 169 L CA -1.090 53.672 54.840 -0.128 0.000 1.023 169 L CB 1.321 43.304 42.059 -0.126 0.000 1.564 169 L HN -0.220 nan 8.230 nan 0.000 0.384 170 E N 0.551 120.695 120.200 -0.093 0.000 2.241 170 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 170 E C -1.862 174.765 176.600 0.045 0.000 0.882 170 E CA -0.548 55.803 56.400 -0.081 0.000 0.769 170 E CB 2.210 31.887 29.700 -0.037 0.000 1.185 170 E HN 0.512 nan 8.360 nan 0.000 0.415 171 Y N 2.469 122.758 120.300 -0.018 0.000 2.637 171 Y HA -0.040 4.510 4.550 -0.000 0.000 0.350 171 Y C 1.097 176.991 175.900 -0.008 0.000 1.069 171 Y CA -0.756 57.336 58.100 -0.014 0.000 1.397 171 Y CB 0.162 38.619 38.460 -0.005 0.000 1.163 171 Y HN 0.625 nan 8.280 nan 0.000 0.527 172 D N -0.241 120.244 120.400 0.142 0.000 2.400 172 D HA -0.190 4.450 4.640 -0.000 0.000 0.242 172 D C 0.823 177.158 176.300 0.059 0.000 1.077 172 D CA 0.646 54.691 54.000 0.076 0.000 0.943 172 D CB -0.127 40.704 40.800 0.051 0.000 0.882 172 D HN 0.605 nan 8.370 nan 0.000 0.529 173 D N -1.238 119.207 120.400 0.076 0.000 2.379 173 D HA 0.124 4.764 4.640 -0.000 0.000 0.208 173 D C 1.674 178.009 176.300 0.058 0.000 1.065 173 D CA 0.569 54.591 54.000 0.038 0.000 0.848 173 D CB 0.133 40.928 40.800 -0.008 0.000 0.949 173 D HN 0.285 nan 8.370 nan 0.000 0.509 174 G N 0.122 108.977 108.800 0.093 0.000 2.284 174 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 174 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 174 G C 0.515 175.479 174.900 0.108 0.000 1.009 174 G CA 0.131 45.279 45.100 0.080 0.000 0.625 174 G HN 0.414 nan 8.290 nan 0.000 0.501 175 T N 4.260 118.915 114.554 0.169 0.000 2.923 175 T HA 0.390 4.740 4.350 -0.000 0.000 0.304 175 T C -2.109 172.692 174.700 0.169 0.000 1.044 175 T CA 0.427 62.656 62.100 0.215 0.000 1.141 175 T CB 0.982 70.060 68.868 0.349 0.000 1.023 175 T HN 0.191 nan 8.240 nan 0.000 0.533 176 P HA 0.221 nan 4.420 nan 0.000 0.267 176 P C -0.363 176.886 177.300 -0.085 0.000 1.209 176 P CA -0.234 62.868 63.100 0.003 0.000 0.763 176 P CB 0.396 32.109 31.700 0.022 0.000 0.816 177 A N 2.952 125.642 122.820 -0.216 0.000 2.604 177 A HA 0.105 4.425 4.320 -0.000 0.000 0.248 177 A C 0.980 178.457 177.584 -0.178 0.000 1.466 177 A CA 0.083 51.897 52.037 -0.372 0.000 1.222 177 A CB -1.385 17.366 19.000 -0.414 0.000 0.945 177 A HN 0.516 nan 8.150 nan 0.000 0.600 178 T N -1.790 112.718 114.554 -0.076 0.000 2.932 178 T HA 0.158 4.508 4.350 -0.000 0.000 0.312 178 T C 1.261 175.955 174.700 -0.010 0.000 1.071 178 T CA 0.138 62.227 62.100 -0.017 0.000 1.128 178 T CB 0.261 69.144 68.868 0.025 0.000 0.984 178 T HN 0.460 nan 8.240 nan 0.000 0.549 179 M N 3.197 122.799 119.600 0.004 0.000 2.255 179 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 179 M C 2.574 178.885 176.300 0.019 0.000 1.069 179 M CA 2.975 58.274 55.300 -0.001 0.000 1.089 179 M CB -0.889 31.720 32.600 0.014 0.000 1.269 179 M HN 1.003 nan 8.290 nan 0.000 0.434 180 S N -0.076 115.658 115.700 0.056 0.000 2.372 180 S HA -0.326 4.144 4.470 -0.000 0.000 0.227 180 S C 1.710 176.441 174.600 0.219 0.000 1.044 180 S CA 1.949 60.228 58.200 0.132 0.000 1.050 180 S CB -0.967 62.376 63.200 0.238 0.000 0.901 180 S HN 0.702 nan 8.310 nan 0.000 0.447 181 Q N 1.400 121.303 119.800 0.172 0.000 2.152 181 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 181 Q C 1.818 177.975 176.000 0.263 0.000 0.985 181 Q CA 2.011 57.938 55.803 0.207 0.000 0.863 181 Q CB -0.648 28.188 28.738 0.163 0.000 0.904 181 Q HN 0.793 nan 8.270 nan 0.000 0.422 182 I N -0.223 120.454 120.570 0.179 0.000 2.094 182 I HA -0.239 3.931 4.170 -0.000 0.000 0.234 182 I C 2.245 178.487 176.117 0.209 0.000 1.063 182 I CA 0.912 62.336 61.300 0.207 0.000 1.328 182 I CB -0.727 37.302 38.000 0.047 0.000 1.058 182 I HN 0.340 nan 8.210 nan 0.000 0.400 183 A N 0.785 123.663 122.820 0.098 0.000 1.971 183 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 183 A C 2.365 180.193 177.584 0.407 0.000 1.182 183 A CA 2.105 54.169 52.037 0.045 0.000 0.649 183 A CB -0.700 18.038 19.000 -0.437 0.000 0.818 183 A HN 0.358 nan 8.150 nan 0.000 0.458 184 K N -0.140 120.625 120.400 0.608 0.000 1.978 184 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 184 K C 1.539 178.436 176.600 0.495 0.000 1.049 184 K CA 2.130 58.796 56.287 0.632 0.000 0.939 184 K CB -0.665 32.050 32.500 0.358 0.000 0.721 184 K HN 0.484 nan 8.250 nan 0.000 0.441 185 D N 0.794 121.404 120.400 0.350 0.000 2.116 185 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 185 D C 1.967 178.432 176.300 0.275 0.000 0.998 185 D CA 1.192 55.349 54.000 0.262 0.000 0.836 185 D CB -0.560 40.332 40.800 0.154 0.000 0.951 185 D HN 0.106 nan 8.370 nan 0.000 0.449 186 V N 0.618 120.691 119.914 0.266 0.000 2.392 186 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 186 V C 2.528 178.795 176.094 0.288 0.000 1.059 186 V CA 1.660 64.120 62.300 0.267 0.000 1.051 186 V CB -0.388 31.556 31.823 0.203 0.000 0.658 186 V HN 0.284 nan 8.190 nan 0.000 0.455 187 C N -0.643 118.830 119.300 0.288 0.000 2.442 187 C HA -0.155 4.305 4.460 -0.000 0.000 0.279 187 C C 2.816 177.847 174.990 0.068 0.000 1.237 187 C CA 1.879 61.006 59.018 0.182 0.000 1.722 187 C CB -1.369 26.575 27.740 0.340 0.000 2.056 187 C HN 0.667 nan 8.230 nan 0.000 0.469 188 T N 0.910 115.579 114.554 0.192 0.000 2.653 188 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 188 T C 1.441 176.193 174.700 0.086 0.000 1.035 188 T CA 2.117 64.284 62.100 0.111 0.000 1.154 188 T CB -0.529 68.494 68.868 0.258 0.000 0.862 188 T HN 0.535 nan 8.240 nan 0.000 0.441 189 F N 1.918 121.901 119.950 0.056 0.000 2.065 189 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 189 F C 2.028 177.888 175.800 0.099 0.000 1.112 189 F CA 1.178 59.244 58.000 0.110 0.000 1.212 189 F CB -0.755 38.335 39.000 0.151 0.000 0.975 189 F HN 0.068 nan 8.300 nan 0.000 0.476 190 L N -0.034 121.169 121.223 -0.033 0.000 2.064 190 L HA -0.321 4.019 4.340 -0.000 0.000 0.216 190 L C 2.651 179.334 176.870 -0.312 0.000 1.077 190 L CA 1.984 56.684 54.840 -0.233 0.000 0.766 190 L CB -0.886 41.115 42.059 -0.096 0.000 0.890 190 L HN 0.203 nan 8.230 nan 0.000 0.435 191 R N -0.178 120.159 120.500 -0.271 0.000 2.070 191 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 191 R C 2.058 178.153 176.300 -0.343 0.000 1.137 191 R CA 1.989 57.893 56.100 -0.327 0.000 0.945 191 R CB -1.135 28.888 30.300 -0.462 0.000 0.845 191 R HN 0.405 nan 8.270 nan 0.000 0.430 192 W N 0.967 122.003 121.300 -0.439 0.000 2.315 192 W HA -0.235 4.425 4.660 -0.000 0.000 0.323 192 W C 2.081 178.348 176.519 -0.420 0.000 1.233 192 W CA 2.960 60.072 57.345 -0.387 0.000 1.267 192 W CB -1.010 28.252 29.460 -0.329 0.000 1.160 192 W HN 0.242 nan 8.180 nan 0.000 0.474 193 A N 0.632 123.025 122.820 -0.711 0.000 1.958 193 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 193 A C 2.078 179.124 177.584 -0.897 0.000 1.178 193 A CA 2.977 54.405 52.037 -1.015 0.000 0.642 193 A CB -1.581 16.901 19.000 -0.863 0.000 0.816 193 A HN 0.600 nan 8.150 nan 0.000 0.453 194 A N -0.394 122.019 122.820 -0.679 0.000 2.016 194 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 194 A C 0.970 178.257 177.584 -0.494 0.000 1.162 194 A CA 1.181 52.859 52.037 -0.599 0.000 0.662 194 A CB -0.179 18.605 19.000 -0.360 0.000 0.812 194 A HN 0.749 nan 8.150 nan 0.000 0.450 195 E N -1.922 117.985 120.200 -0.488 0.000 3.428 195 E HA 0.257 4.607 4.350 -0.000 0.000 0.286 195 E C -2.511 173.865 176.600 -0.373 0.000 1.204 195 E CA -1.638 54.562 56.400 -0.334 0.000 1.015 195 E CB 0.553 30.166 29.700 -0.145 0.000 1.370 195 E HN 0.034 nan 8.360 nan 0.000 0.391 196 P HA -0.362 nan 4.420 nan 0.000 0.219 196 P C 1.493 178.719 177.300 -0.122 0.000 1.158 196 P CA 2.103 64.858 63.100 -0.575 0.000 0.895 196 P CB 0.104 31.486 31.700 -0.530 0.000 0.792 197 E N -0.724 119.416 120.200 -0.099 0.000 2.114 197 E HA -0.370 3.980 4.350 -0.000 0.000 0.199 197 E C 1.771 178.403 176.600 0.053 0.000 1.008 197 E CA 1.507 57.899 56.400 -0.014 0.000 0.810 197 E CB -1.696 27.980 29.700 -0.039 0.000 0.739 197 E HN 0.399 nan 8.360 nan 0.000 0.456 198 H N 2.499 121.537 119.070 -0.054 0.000 1.497 198 H HA -0.307 4.249 4.556 -0.000 0.000 0.099 198 H C 1.314 176.663 175.328 0.035 0.000 1.162 198 H CA 3.184 59.225 56.048 -0.013 0.000 1.883 198 H CB -0.815 28.938 29.762 -0.014 0.000 2.239 198 H HN 0.262 nan 8.280 nan 0.000 0.955 199 D N 0.347 120.910 120.400 0.272 0.000 2.205 199 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 199 D C 2.499 178.828 176.300 0.048 0.000 1.002 199 D CA 2.051 56.167 54.000 0.193 0.000 0.848 199 D CB -0.778 40.202 40.800 0.301 0.000 0.975 199 D HN 0.601 nan 8.370 nan 0.000 0.449 200 Q N 0.136 119.976 119.800 0.067 0.000 2.173 200 Q HA -0.275 4.065 4.340 -0.000 0.000 0.208 200 Q C 2.197 178.192 176.000 -0.009 0.000 0.989 200 Q CA 1.450 57.271 55.803 0.031 0.000 0.872 200 Q CB 0.028 28.788 28.738 0.037 0.000 0.909 200 Q HN 0.120 nan 8.270 nan 0.000 0.420 201 R N 0.617 121.096 120.500 -0.035 0.000 2.081 201 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 201 R C 1.775 178.028 176.300 -0.078 0.000 1.131 201 R CA 1.741 57.805 56.100 -0.060 0.000 0.960 201 R CB -0.043 30.208 30.300 -0.081 0.000 0.856 201 R HN 0.269 nan 8.270 nan 0.000 0.436 202 K N 0.030 120.358 120.400 -0.118 0.000 2.103 202 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 202 K C 2.266 178.838 176.600 -0.046 0.000 1.052 202 K CA 1.105 57.330 56.287 -0.103 0.000 0.945 202 K CB -0.193 32.219 32.500 -0.146 0.000 0.722 202 K HN 0.134 nan 8.250 nan 0.000 0.443 203 R N 1.071 121.555 120.500 -0.027 0.000 2.105 203 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 203 R C 2.149 178.442 176.300 -0.011 0.000 1.135 203 R CA 1.317 57.412 56.100 -0.008 0.000 0.967 203 R CB -0.044 30.259 30.300 0.005 0.000 0.861 203 R HN 0.145 nan 8.270 nan 0.000 0.442 204 M N -0.532 119.058 119.600 -0.017 0.000 2.077 204 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 204 M C 2.361 178.650 176.300 -0.017 0.000 1.070 204 M CA 1.776 57.067 55.300 -0.015 0.000 1.125 204 M CB -0.579 32.010 32.600 -0.017 0.000 1.339 204 M HN 0.431 nan 8.290 nan 0.000 0.409 205 G N 0.999 109.783 108.800 -0.026 0.000 2.606 205 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 205 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 205 G C 1.379 176.269 174.900 -0.016 0.000 1.152 205 G CA 1.472 46.557 45.100 -0.024 0.000 0.765 205 G HN 0.342 nan 8.290 nan 0.000 0.595 206 L N 0.695 121.909 121.223 -0.014 0.000 1.943 206 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 206 L C 2.843 179.710 176.870 -0.006 0.000 1.074 206 L CA 2.611 57.446 54.840 -0.008 0.000 0.759 206 L CB -0.798 41.257 42.059 -0.005 0.000 0.888 206 L HN 0.224 nan 8.230 nan 0.000 0.433 207 K N -0.974 119.422 120.400 -0.005 0.000 2.077 207 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 207 K C 2.143 178.740 176.600 -0.004 0.000 1.051 207 K CA 2.148 58.433 56.287 -0.004 0.000 0.929 207 K CB -0.535 31.963 32.500 -0.003 0.000 0.715 207 K HN 0.445 nan 8.250 nan 0.000 0.451 208 M N 1.325 120.921 119.600 -0.006 0.000 2.108 208 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 208 M C 1.875 178.171 176.300 -0.006 0.000 1.066 208 M CA 1.682 56.978 55.300 -0.006 0.000 1.107 208 M CB -0.486 32.108 32.600 -0.010 0.000 1.356 208 M HN 0.193 nan 8.290 nan 0.000 0.406 209 L N -0.098 121.121 121.223 -0.007 0.000 2.083 209 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 209 L C 2.504 179.371 176.870 -0.004 0.000 1.083 209 L CA 0.919 55.755 54.840 -0.007 0.000 0.752 209 L CB -0.619 41.435 42.059 -0.008 0.000 0.899 209 L HN 0.354 nan 8.230 nan 0.000 0.433 210 L N -0.799 120.422 121.223 -0.003 0.000 1.973 210 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 210 L C 2.582 179.452 176.870 0.000 0.000 1.073 210 L CA 0.986 55.825 54.840 -0.002 0.000 0.746 210 L CB -0.494 41.564 42.059 -0.001 0.000 0.891 210 L HN 0.151 nan 8.230 nan 0.000 0.433 211 I N -0.141 120.430 120.570 0.001 0.000 2.087 211 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 211 I C 2.824 178.944 176.117 0.006 0.000 1.054 211 I CA 1.701 63.003 61.300 0.004 0.000 1.311 211 I CB -1.293 36.709 38.000 0.003 0.000 1.024 211 I HN 0.325 nan 8.210 nan 0.000 0.402 212 S N 0.430 116.132 115.700 0.003 0.000 2.434 212 S HA -0.338 4.132 4.470 -0.000 0.000 0.240 212 S C 2.222 176.826 174.600 0.006 0.000 1.052 212 S CA 2.774 60.976 58.200 0.004 0.000 1.198 212 S CB -0.606 62.593 63.200 -0.001 0.000 1.124 212 S HN 0.547 nan 8.310 nan 0.000 0.426 213 A N 1.377 124.198 122.820 0.002 0.000 1.903 213 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 213 A C 2.341 179.931 177.584 0.010 0.000 1.191 213 A CA 2.224 54.262 52.037 0.001 0.000 0.638 213 A CB -1.164 17.834 19.000 -0.003 0.000 0.823 213 A HN 0.744 nan 8.150 nan 0.000 0.451 214 L N -1.212 120.018 121.223 0.010 0.000 2.017 214 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 214 L C 2.280 179.166 176.870 0.026 0.000 1.073 214 L CA 2.174 57.023 54.840 0.015 0.000 0.745 214 L CB -0.341 41.723 42.059 0.009 0.000 0.894 214 L HN 0.327 nan 8.230 nan 0.000 0.432 215 L N -0.740 120.498 121.223 0.025 0.000 2.201 215 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 215 L C 2.201 179.101 176.870 0.050 0.000 1.105 215 L CA 2.094 56.955 54.840 0.034 0.000 0.775 215 L CB -0.768 41.306 42.059 0.026 0.000 0.913 215 L HN 0.339 nan 8.230 nan 0.000 0.440 216 T N -1.385 113.196 114.554 0.046 0.000 2.851 216 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 216 T C 1.954 176.717 174.700 0.104 0.000 1.043 216 T CA 1.346 63.482 62.100 0.060 0.000 1.140 216 T CB -0.053 68.832 68.868 0.028 0.000 0.872 216 T HN 0.390 nan 8.240 nan 0.000 0.446 217 S N 1.789 117.541 115.700 0.087 0.000 2.365 217 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 217 S C 2.041 176.745 174.600 0.173 0.000 1.037 217 S CA 1.201 59.478 58.200 0.127 0.000 1.060 217 S CB -0.745 62.499 63.200 0.073 0.000 0.974 217 S HN 0.347 nan 8.310 nan 0.000 0.427 218 L N 0.915 122.207 121.223 0.115 0.000 1.991 218 L HA -0.230 4.110 4.340 -0.000 0.000 0.221 218 L C 2.476 179.445 176.870 0.165 0.000 1.079 218 L CA 1.449 56.363 54.840 0.122 0.000 0.778 218 L CB -0.836 41.267 42.059 0.074 0.000 0.893 218 L HN 0.259 nan 8.230 nan 0.000 0.437 219 L N -1.544 119.759 121.223 0.133 0.000 2.043 219 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 219 L C 2.582 179.534 176.870 0.138 0.000 1.075 219 L CA 1.716 56.628 54.840 0.120 0.000 0.752 219 L CB -0.588 41.532 42.059 0.102 0.000 0.891 219 L HN 0.195 nan 8.230 nan 0.000 0.432 220 Y N -1.468 118.875 120.300 0.073 0.000 2.207 220 Y HA -0.401 4.149 4.550 -0.000 0.000 0.287 220 Y C 2.567 178.535 175.900 0.113 0.000 1.156 220 Y CA 1.799 59.938 58.100 0.065 0.000 1.182 220 Y CB -0.207 38.286 38.460 0.056 0.000 0.979 220 Y HN 0.209 nan 8.280 nan 0.000 0.521 221 Y N 0.614 120.865 120.300 -0.082 0.000 2.070 221 Y HA -0.366 4.184 4.550 -0.000 0.000 0.279 221 Y C 2.298 178.151 175.900 -0.079 0.000 1.134 221 Y CA 2.226 60.260 58.100 -0.109 0.000 1.113 221 Y CB -0.840 37.611 38.460 -0.015 0.000 0.981 221 Y HN 0.156 nan 8.280 nan 0.000 0.487 222 M N 0.339 119.892 119.600 -0.078 0.000 2.143 222 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 222 M C 2.284 178.551 176.300 -0.055 0.000 1.071 222 M CA 2.085 57.319 55.300 -0.109 0.000 1.088 222 M CB -0.533 32.077 32.600 0.017 0.000 1.360 222 M HN 0.131 nan 8.290 nan 0.000 0.404 223 K N 0.864 121.223 120.400 -0.068 0.000 2.002 223 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 223 K C 2.058 178.637 176.600 -0.036 0.000 1.048 223 K CA 1.570 57.844 56.287 -0.022 0.000 0.930 223 K CB -0.206 32.235 32.500 -0.099 0.000 0.714 223 K HN 0.254 nan 8.250 nan 0.000 0.438 224 R N 0.094 120.430 120.500 -0.273 0.000 2.080 224 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 224 R C 2.406 178.627 176.300 -0.132 0.000 1.137 224 R CA 1.879 57.835 56.100 -0.240 0.000 0.943 224 R CB -1.425 28.625 30.300 -0.416 0.000 0.846 224 R HN 0.543 nan 8.270 nan 0.000 0.431 225 H N 1.558 120.402 119.070 -0.377 0.000 2.268 225 H HA -0.177 4.379 4.556 -0.000 0.000 0.288 225 H C 1.973 177.202 175.328 -0.165 0.000 1.088 225 H CA 2.486 58.306 56.048 -0.379 0.000 1.182 225 H CB 0.058 29.456 29.762 -0.606 0.000 1.348 225 H HN -0.081 nan 8.280 nan 0.000 0.499 226 K N -0.112 120.222 120.400 -0.110 0.000 2.001 226 K HA -0.220 4.100 4.320 -0.000 0.000 0.214 226 K C 2.334 178.846 176.600 -0.146 0.000 1.050 226 K CA 1.763 57.975 56.287 -0.125 0.000 0.934 226 K CB -1.152 31.367 32.500 0.032 0.000 0.718 226 K HN 0.487 nan 8.250 nan 0.000 0.443 227 W N 2.051 123.258 121.300 -0.155 0.000 2.387 227 W HA -0.208 4.452 4.660 -0.000 0.000 0.272 227 W C 2.605 179.044 176.519 -0.133 0.000 1.224 227 W CA 1.878 59.149 57.345 -0.123 0.000 1.210 227 W CB -0.816 28.585 29.460 -0.098 0.000 1.125 227 W HN 0.304 nan 8.180 nan 0.000 0.572 228 S N 0.127 115.824 115.700 -0.005 0.000 2.393 228 S HA -0.349 4.121 4.470 -0.000 0.000 0.235 228 S C 1.869 176.426 174.600 -0.072 0.000 1.061 228 S CA 2.297 60.464 58.200 -0.056 0.000 1.129 228 S CB -1.332 61.779 63.200 -0.148 0.000 1.011 228 S HN 0.097 nan 8.310 nan 0.000 0.436 229 V N 2.079 121.908 119.914 -0.140 0.000 2.353 229 V HA -0.255 3.865 4.120 -0.000 0.000 0.260 229 V C 2.565 178.593 176.094 -0.110 0.000 1.091 229 V CA 2.425 64.641 62.300 -0.139 0.000 1.088 229 V CB -0.862 30.850 31.823 -0.184 0.000 0.672 229 V HN 0.528 nan 8.190 nan 0.000 0.455 230 L N -1.323 119.832 121.223 -0.113 0.000 2.130 230 L HA -0.027 4.313 4.340 -0.000 0.000 0.200 230 L C 2.516 179.392 176.870 0.011 0.000 1.075 230 L CA 1.182 55.977 54.840 -0.074 0.000 0.768 230 L CB -0.445 41.537 42.059 -0.128 0.000 0.933 230 L HN 0.184 nan 8.230 nan 0.000 0.451 231 K N -0.090 120.349 120.400 0.066 0.000 2.280 231 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 231 K C 2.147 178.766 176.600 0.030 0.000 1.047 231 K CA 1.569 57.899 56.287 0.071 0.000 0.942 231 K CB -0.056 32.502 32.500 0.096 0.000 0.739 231 K HN 0.355 nan 8.250 nan 0.000 0.457 232 S N 0.466 116.170 115.700 0.006 0.000 2.478 232 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 232 S C 0.979 175.574 174.600 -0.007 0.000 1.008 232 S CA -0.344 57.854 58.200 -0.004 0.000 0.928 232 S CB -0.037 63.151 63.200 -0.019 0.000 0.781 232 S HN 0.158 nan 8.310 nan 0.000 0.518 233 R N 1.925 122.417 120.500 -0.014 0.000 2.644 233 R HA 0.025 4.365 4.340 -0.000 0.000 0.265 233 R C -0.776 175.521 176.300 -0.005 0.000 0.985 233 R CA 0.897 56.987 56.100 -0.016 0.000 1.097 233 R CB 0.230 30.516 30.300 -0.023 0.000 0.931 233 R HN 0.378 nan 8.270 nan 0.000 0.419 234 K N 4.506 124.903 120.400 -0.005 0.000 2.468 234 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 234 K C -0.809 175.794 176.600 0.005 0.000 0.932 234 K CA -0.748 55.540 56.287 0.003 0.000 0.794 234 K CB 2.138 34.640 32.500 0.003 0.000 1.241 234 K HN 0.571 nan 8.250 nan 0.000 0.428 235 M N -0.186 119.422 119.600 0.013 0.000 2.550 235 M HA 0.855 5.335 4.480 -0.000 0.000 0.292 235 M C -1.637 174.684 176.300 0.036 0.000 1.221 235 M CA -0.881 54.432 55.300 0.022 0.000 0.873 235 M CB 2.453 35.065 32.600 0.021 0.000 1.727 235 M HN 0.612 nan 8.290 nan 0.000 0.459 236 A N 1.596 124.447 122.820 0.051 0.000 2.475 236 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 236 A C -2.310 175.353 177.584 0.132 0.000 1.059 236 A CA -0.533 51.548 52.037 0.073 0.000 0.710 236 A CB 1.588 20.612 19.000 0.040 0.000 1.288 236 A HN 0.894 nan 8.150 nan 0.000 0.408 237 Y N 2.068 122.365 120.300 -0.004 0.000 2.593 237 Y HA 0.519 5.069 4.550 -0.000 0.000 0.331 237 Y C 0.030 175.928 175.900 -0.004 0.000 0.986 237 Y CA -0.717 57.380 58.100 -0.004 0.000 1.262 237 Y CB 0.522 38.980 38.460 -0.003 0.000 1.098 237 Y HN 0.580 nan 8.280 nan 0.000 0.506 238 R N 7.491 127.858 120.500 -0.222 0.000 2.471 238 R HA 0.296 4.636 4.340 -0.000 0.000 0.292 238 R C -2.149 173.937 176.300 -0.358 0.000 1.192 238 R CA -1.604 54.331 56.100 -0.275 0.000 1.257 238 R CB 0.393 30.622 30.300 -0.119 0.000 1.130 238 R HN 0.567 nan 8.270 nan 0.000 0.558 239 P HA 0.217 nan 4.420 nan 0.000 0.275 239 P C -2.081 175.098 177.300 -0.200 0.000 1.270 239 P CA -0.905 61.956 63.100 -0.398 0.000 0.791 239 P CB 0.618 32.033 31.700 -0.476 0.000 1.089 240 P HA 0.089 nan 4.420 nan 0.000 0.230 240 P C -0.540 176.722 177.300 -0.063 0.000 1.168 240 P CA 0.202 63.256 63.100 -0.077 0.000 0.793 240 P CB 0.186 31.856 31.700 -0.050 0.000 0.851 241 K N 0.000 120.361 120.400 -0.065 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 241 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543