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 2z3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDREEGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS PQ 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.279 176.300 -0.036 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 2 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 3 L N 0.453 121.650 121.223 -0.043 0.000 4.059 3 L HA 0.045 4.381 4.340 -0.007 0.000 0.493 3 L C 0.085 176.926 176.870 -0.048 0.000 1.078 3 L CA 0.359 55.167 54.840 -0.053 0.000 0.633 3 L CB -0.902 41.113 42.059 -0.073 0.000 0.912 3 L HN 0.357 nan 8.230 nan 0.000 0.936 4 V N 3.625 123.510 119.914 -0.048 0.000 2.834 4 V HA 0.363 4.479 4.120 -0.007 0.000 0.301 4 V C 0.453 176.515 176.094 -0.055 0.000 1.066 4 V CA -0.255 62.012 62.300 -0.055 0.000 1.052 4 V CB 1.683 33.465 31.823 -0.068 0.000 1.021 4 V HN 1.140 nan 8.190 nan 0.000 0.480 5 Q N 4.410 124.173 119.800 -0.061 0.000 2.314 5 Q HA 0.518 4.854 4.340 -0.007 0.000 0.259 5 Q C -0.850 175.095 176.000 -0.093 0.000 0.951 5 Q CA -0.202 55.568 55.803 -0.055 0.000 0.909 5 Q CB 1.255 29.965 28.738 -0.047 0.000 1.236 5 Q HN 0.781 nan 8.270 nan 0.000 0.444 6 L N 1.635 122.789 121.223 -0.116 0.000 2.479 6 L HA 0.508 4.844 4.340 -0.007 0.000 0.248 6 L C 0.231 177.024 176.870 -0.127 0.000 1.205 6 L CA -0.607 54.112 54.840 -0.201 0.000 0.817 6 L CB 1.115 42.972 42.059 -0.337 0.000 1.162 6 L HN 0.569 nan 8.230 nan 0.000 0.486 7 S N -0.776 114.845 115.700 -0.132 0.000 2.536 7 S HA 0.250 4.716 4.470 -0.007 0.000 0.287 7 S C 0.608 175.187 174.600 -0.034 0.000 1.101 7 S CA -0.812 57.352 58.200 -0.059 0.000 0.950 7 S CB 1.662 64.838 63.200 -0.040 0.000 1.056 7 S HN 0.669 nan 8.310 nan 0.000 0.481 8 R N 2.698 123.197 120.500 -0.003 0.000 2.249 8 R HA -0.153 4.183 4.340 -0.007 0.000 0.230 8 R C 1.498 177.803 176.300 0.008 0.000 1.121 8 R CA 1.596 57.696 56.100 -0.000 0.000 0.997 8 R CB -0.745 29.561 30.300 0.010 0.000 0.867 8 R HN 0.892 nan 8.270 nan 0.000 0.465 9 H N 0.003 119.032 119.070 -0.068 0.000 2.256 9 H HA 0.021 4.573 4.556 -0.007 0.000 0.301 9 H C -0.053 175.226 175.328 -0.082 0.000 1.062 9 H CA 1.498 57.508 56.048 -0.064 0.000 1.283 9 H CB -0.177 29.548 29.762 -0.061 0.000 1.379 9 H HN 0.143 nan 8.280 nan 0.000 0.493 10 S N -0.586 115.203 115.700 0.148 0.000 2.616 10 S HA 0.343 4.809 4.470 -0.007 0.000 0.277 10 S C 0.851 175.371 174.600 -0.133 0.000 1.234 10 S CA -0.672 57.538 58.200 0.017 0.000 1.028 10 S CB 0.480 63.711 63.200 0.052 0.000 0.988 10 S HN 0.374 nan 8.310 nan 0.000 0.522 11 I N 2.869 123.347 120.570 -0.155 0.000 3.816 11 I HA 0.306 4.472 4.170 -0.007 0.000 0.334 11 I C 0.554 176.508 176.117 -0.271 0.000 1.551 11 I CA -0.219 60.952 61.300 -0.215 0.000 1.153 11 I CB -0.071 37.861 38.000 -0.113 0.000 1.197 11 I HN 0.519 nan 8.210 nan 0.000 0.439 12 A N 0.602 123.244 122.820 -0.296 0.000 2.294 12 A HA 0.816 5.132 4.320 -0.007 0.000 0.330 12 A C -0.957 176.356 177.584 -0.451 0.000 1.133 12 A CA -0.122 51.773 52.037 -0.237 0.000 0.836 12 A CB 0.788 19.719 19.000 -0.116 0.000 1.190 12 A HN 0.163 nan 8.150 nan 0.000 0.492 13 F N 0.534 120.388 119.950 -0.160 0.000 2.598 13 F HA 0.616 5.140 4.527 -0.006 0.000 0.327 13 F C -1.652 174.073 175.800 -0.125 0.000 1.057 13 F CA -1.477 56.410 58.000 -0.188 0.000 0.957 13 F CB 1.851 40.722 39.000 -0.216 0.000 1.278 13 F HN 0.443 nan 8.300 nan 0.000 0.484 14 P HA 0.170 nan 4.420 nan 0.000 0.281 14 P C -0.904 176.420 177.300 0.040 0.000 1.264 14 P CA -0.513 62.609 63.100 0.037 0.000 0.824 14 P CB 1.514 33.218 31.700 0.007 0.000 1.092 15 S N 1.561 117.271 115.700 0.017 0.000 2.555 15 S HA 0.068 4.534 4.470 -0.007 0.000 0.293 15 S C -1.321 173.283 174.600 0.006 0.000 1.248 15 S CA -0.858 57.349 58.200 0.011 0.000 1.096 15 S CB -0.457 62.747 63.200 0.006 0.000 0.881 15 S HN 0.204 nan 8.310 nan 0.000 0.498 16 P HA -0.123 nan 4.420 nan 0.000 0.217 16 P C 1.116 178.423 177.300 0.012 0.000 1.148 16 P CA 0.933 64.035 63.100 0.003 0.000 0.834 16 P CB 0.153 31.863 31.700 0.016 0.000 0.783 17 E N -0.822 119.387 120.200 0.015 0.000 2.333 17 E HA -0.051 4.295 4.350 -0.007 0.000 0.198 17 E C 1.858 178.462 176.600 0.007 0.000 1.007 17 E CA 1.060 57.469 56.400 0.016 0.000 0.845 17 E CB -1.172 28.537 29.700 0.015 0.000 0.766 17 E HN 0.172 nan 8.360 nan 0.000 0.507 18 G N -0.706 108.094 108.800 -0.000 0.000 3.233 18 G HA2 0.323 4.279 3.960 -0.007 0.000 0.227 18 G HA3 0.323 4.279 3.960 -0.007 0.000 0.227 18 G C 0.399 175.290 174.900 -0.016 0.000 1.175 18 G CA 0.275 45.370 45.100 -0.007 0.000 0.781 18 G HN 0.329 nan 8.290 nan 0.000 0.542 19 A N -0.075 122.735 122.820 -0.016 0.000 2.327 19 A HA 0.664 4.980 4.320 -0.007 0.000 0.255 19 A C 0.494 178.064 177.584 -0.024 0.000 1.099 19 A CA -0.432 51.585 52.037 -0.033 0.000 0.801 19 A CB 0.448 19.429 19.000 -0.031 0.000 1.062 19 A HN 0.261 nan 8.150 nan 0.000 0.496 20 L N 0.310 121.509 121.223 -0.041 0.000 2.472 20 L HA 0.228 4.564 4.340 -0.007 0.000 0.260 20 L C 1.590 178.466 176.870 0.010 0.000 1.209 20 L CA -0.753 54.074 54.840 -0.021 0.000 0.817 20 L CB 0.144 42.180 42.059 -0.038 0.000 1.106 20 L HN 0.764 nan 8.230 nan 0.000 0.479 21 R N 0.368 120.878 120.500 0.017 0.000 2.087 21 R HA 0.129 4.465 4.340 -0.007 0.000 0.216 21 R C -0.055 176.270 176.300 0.042 0.000 1.114 21 R CA 0.677 56.794 56.100 0.028 0.000 1.002 21 R CB -0.040 30.272 30.300 0.019 0.000 0.903 21 R HN 0.498 nan 8.270 nan 0.000 0.445 22 E N 1.321 121.544 120.200 0.039 0.000 2.283 22 E HA 0.268 4.614 4.350 -0.007 0.000 0.258 22 E C -2.496 174.138 176.600 0.057 0.000 0.893 22 E CA -1.975 54.456 56.400 0.051 0.000 0.798 22 E CB 1.576 31.296 29.700 0.034 0.000 1.242 22 E HN -0.023 nan 8.360 nan 0.000 0.414 23 P HA 0.077 nan 4.420 nan 0.000 0.267 23 P C -0.350 177.091 177.300 0.235 0.000 1.205 23 P CA -0.355 62.861 63.100 0.194 0.000 0.765 23 P CB 0.610 32.516 31.700 0.344 0.000 0.828 24 N N 2.066 120.877 118.700 0.184 0.000 2.394 24 N HA 0.015 4.751 4.740 -0.007 0.000 0.277 24 N C 1.410 177.083 175.510 0.271 0.000 1.346 24 N CA 1.741 54.884 53.050 0.155 0.000 0.910 24 N CB -0.403 38.123 38.487 0.065 0.000 1.201 24 N HN 0.798 nan 8.380 nan 0.000 0.488 25 G N 3.016 111.930 108.800 0.191 0.000 2.195 25 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.224 25 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.224 25 G C 0.338 175.252 174.900 0.023 0.000 0.990 25 G CA -0.294 44.916 45.100 0.182 0.000 0.639 25 G HN 0.564 nan 8.290 nan 0.000 0.514 26 L N 1.191 122.294 121.223 -0.201 0.000 2.698 26 L HA 0.259 4.595 4.340 -0.007 0.000 0.272 26 L C 1.653 178.293 176.870 -0.382 0.000 1.154 26 L CA 0.268 54.652 54.840 -0.761 0.000 0.964 26 L CB 0.716 42.355 42.059 -0.700 0.000 1.272 26 L HN 0.356 nan 8.230 nan 0.000 0.483 27 L N 5.385 126.395 121.223 -0.356 0.000 2.433 27 L HA 0.505 4.841 4.340 -0.007 0.000 0.200 27 L C 0.458 177.272 176.870 -0.094 0.000 1.059 27 L CA 1.063 55.809 54.840 -0.156 0.000 0.835 27 L CB 0.373 42.379 42.059 -0.088 0.000 1.076 27 L HN 0.619 nan 8.230 nan 0.000 0.481 28 A N -0.688 122.103 122.820 -0.048 0.000 2.588 28 A HA 0.703 5.019 4.320 -0.007 0.000 0.290 28 A C -1.806 175.882 177.584 0.174 0.000 1.136 28 A CA -0.205 51.860 52.037 0.047 0.000 0.681 28 A CB 1.041 20.079 19.000 0.064 0.000 1.282 28 A HN 0.292 nan 8.150 nan 0.000 0.421 29 L N -2.250 119.075 121.223 0.169 0.000 2.465 29 L HA 0.931 5.267 4.340 -0.007 0.000 0.257 29 L C 0.138 177.109 176.870 0.169 0.000 0.988 29 L CA -0.142 54.809 54.840 0.184 0.000 0.827 29 L CB 1.656 43.727 42.059 0.020 0.000 1.397 29 L HN 2.536 nan 8.230 nan 0.000 0.410 30 G N 0.120 109.021 108.800 0.169 0.000 2.548 30 G HA2 0.402 4.358 3.960 -0.007 0.000 0.208 30 G HA3 0.402 4.358 3.960 -0.007 0.000 0.208 30 G C 0.272 175.308 174.900 0.227 0.000 1.308 30 G CA -0.014 45.153 45.100 0.112 0.000 0.924 30 G HN 2.699 nan 8.290 nan 0.000 0.540 31 G N -0.695 108.160 108.800 0.092 0.000 2.498 31 G HA2 0.427 4.382 3.960 -0.007 0.000 0.245 31 G HA3 0.427 4.382 3.960 -0.007 0.000 0.245 31 G C -0.145 174.836 174.900 0.136 0.000 1.204 31 G CA 1.295 46.442 45.100 0.077 0.000 0.933 31 G HN 2.747 nan 8.290 nan 0.000 0.574 32 D N -2.025 118.503 120.400 0.213 0.000 2.825 32 D HA 0.597 5.233 4.640 -0.007 0.000 0.327 32 D C 0.166 176.662 176.300 0.326 0.000 1.277 32 D CA -0.878 53.240 54.000 0.198 0.000 0.950 32 D CB 0.619 41.487 40.800 0.113 0.000 1.438 32 D HN 0.613 nan 8.370 nan 0.000 0.526 33 L N 0.834 122.205 121.223 0.247 0.000 3.094 33 L HA 0.332 4.668 4.340 -0.007 0.000 0.254 33 L C 0.133 177.117 176.870 0.189 0.000 1.298 33 L CA -0.531 54.477 54.840 0.280 0.000 1.050 33 L CB -0.010 42.197 42.059 0.247 0.000 1.420 33 L HN 0.481 nan 8.230 nan 0.000 0.548 34 S N -1.542 114.253 115.700 0.158 0.000 2.579 34 S HA 0.232 4.697 4.470 -0.007 0.000 0.275 34 S C -1.691 172.958 174.600 0.083 0.000 1.345 34 S CA -0.983 57.273 58.200 0.093 0.000 1.031 34 S CB 1.029 64.266 63.200 0.062 0.000 0.892 34 S HN -0.020 nan 8.310 nan 0.000 0.529 35 P HA -0.199 nan 4.420 nan 0.000 0.214 35 P C 1.769 179.071 177.300 0.004 0.000 1.169 35 P CA 2.251 65.352 63.100 0.000 0.000 0.908 35 P CB -0.308 31.382 31.700 -0.017 0.000 0.791 36 A N -0.284 122.540 122.820 0.006 0.000 1.884 36 A HA -0.308 4.008 4.320 -0.007 0.000 0.219 36 A C 2.442 180.053 177.584 0.045 0.000 1.197 36 A CA 2.369 54.410 52.037 0.006 0.000 0.637 36 A CB -1.403 17.596 19.000 -0.003 0.000 0.827 36 A HN 0.052 nan 8.150 nan 0.000 0.450 37 R N -0.705 119.835 120.500 0.068 0.000 2.075 37 R HA -0.030 4.306 4.340 -0.007 0.000 0.232 37 R C 2.187 178.635 176.300 0.246 0.000 1.126 37 R CA 1.392 57.557 56.100 0.108 0.000 0.963 37 R CB -0.379 29.953 30.300 0.054 0.000 0.858 37 R HN 0.560 nan 8.270 nan 0.000 0.435 38 L N 0.535 121.922 121.223 0.274 0.000 1.994 38 L HA -0.232 4.104 4.340 -0.007 0.000 0.208 38 L C 2.400 179.462 176.870 0.320 0.000 1.071 38 L CA 0.868 55.922 54.840 0.357 0.000 0.745 38 L CB -0.399 41.803 42.059 0.237 0.000 0.892 38 L HN 0.250 nan 8.230 nan 0.000 0.431 39 L N -0.904 120.425 121.223 0.177 0.000 2.127 39 L HA -0.253 4.083 4.340 -0.007 0.000 0.211 39 L C 2.371 179.328 176.870 0.146 0.000 1.089 39 L CA 1.739 56.647 54.840 0.112 0.000 0.757 39 L CB -0.551 41.445 42.059 -0.104 0.000 0.899 39 L HN 0.288 nan 8.230 nan 0.000 0.434 40 M N -1.080 118.602 119.600 0.138 0.000 2.156 40 M HA -0.019 4.457 4.480 -0.007 0.000 0.264 40 M C 2.221 178.546 176.300 0.042 0.000 1.067 40 M CA 1.836 57.215 55.300 0.132 0.000 1.131 40 M CB -0.718 31.997 32.600 0.193 0.000 1.368 40 M HN 0.189 nan 8.290 nan 0.000 0.416 41 A N -0.813 121.967 122.820 -0.068 0.000 1.883 41 A HA -0.209 4.107 4.320 -0.007 0.000 0.217 41 A C 2.048 179.466 177.584 -0.276 0.000 1.186 41 A CA 1.903 53.611 52.037 -0.549 0.000 0.624 41 A CB -1.409 17.315 19.000 -0.461 0.000 0.822 41 A HN 0.589 nan 8.150 nan 0.000 0.444 42 Y N 0.096 120.425 120.300 0.048 0.000 2.165 42 Y HA -0.258 4.288 4.550 -0.008 0.000 0.286 42 Y C 2.772 178.714 175.900 0.071 0.000 1.155 42 Y CA 1.885 60.046 58.100 0.102 0.000 1.164 42 Y CB -0.578 37.948 38.460 0.110 0.000 0.978 42 Y HN 0.418 nan 8.280 nan 0.000 0.513 43 Q N -0.465 119.439 119.800 0.173 0.000 2.152 43 Q HA -0.241 4.095 4.340 -0.007 0.000 0.206 43 Q C 1.851 177.885 176.000 0.057 0.000 0.985 43 Q CA 1.646 57.516 55.803 0.112 0.000 0.863 43 Q CB -0.164 28.627 28.738 0.088 0.000 0.904 43 Q HN 0.265 nan 8.270 nan 0.000 0.422 44 R N -1.045 119.455 120.500 -0.001 0.000 2.317 44 R HA 0.103 4.439 4.340 -0.007 0.000 0.208 44 R C 0.627 176.921 176.300 -0.011 0.000 0.914 44 R CA 0.658 56.738 56.100 -0.033 0.000 1.060 44 R CB 0.375 30.616 30.300 -0.097 0.000 1.015 44 R HN 0.377 nan 8.270 nan 0.000 0.498 45 G N 0.428 109.265 108.800 0.062 0.000 2.182 45 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.248 45 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.248 45 G C -0.169 174.808 174.900 0.128 0.000 1.042 45 G CA -0.064 45.166 45.100 0.217 0.000 0.775 45 G HN 0.118 nan 8.290 nan 0.000 0.501 46 I N 0.127 120.654 120.570 -0.072 0.000 2.603 46 I HA 0.810 4.976 4.170 -0.007 0.000 0.300 46 I C 0.198 176.229 176.117 -0.144 0.000 1.017 46 I CA -1.878 59.309 61.300 -0.189 0.000 1.098 46 I CB 1.323 39.021 38.000 -0.502 0.000 1.279 46 I HN 0.239 nan 8.210 nan 0.000 0.437 47 F N 4.800 124.747 119.950 -0.005 0.000 2.613 47 F HA 0.849 5.372 4.527 -0.007 0.000 0.310 47 F C -3.116 172.801 175.800 0.194 0.000 1.085 47 F CA -2.531 55.439 58.000 -0.048 0.000 0.945 47 F CB 1.632 40.581 39.000 -0.085 0.000 1.298 47 F HN 0.125 nan 8.300 nan 0.000 0.455 48 P HA 0.284 nan 4.420 nan 0.000 0.288 48 P C -1.797 175.646 177.300 0.239 0.000 1.267 48 P CA 0.012 63.127 63.100 0.026 0.000 0.815 48 P CB 1.670 33.222 31.700 -0.246 0.000 0.989 49 W N 6.124 127.431 121.300 0.012 0.000 4.020 49 W HA 0.509 5.166 4.660 -0.004 0.000 0.293 49 W C -2.223 174.351 176.519 0.092 0.000 1.236 49 W CA -0.269 56.734 57.345 -0.570 0.000 1.265 49 W CB 1.006 30.012 29.460 -0.756 0.000 1.248 49 W HN 0.420 nan 8.180 nan 0.000 0.501 50 F N 3.042 122.524 119.950 -0.781 0.000 2.725 50 F HA 0.644 5.167 4.527 -0.007 0.000 0.309 50 F C -0.540 174.938 175.800 -0.536 0.000 1.132 50 F CA -1.019 56.714 58.000 -0.446 0.000 0.957 50 F CB 0.409 39.379 39.000 -0.050 0.000 1.286 50 F HN 0.269 nan 8.300 nan 0.000 0.440 51 S N 0.639 116.160 115.700 -0.298 0.000 2.601 51 S HA 0.693 5.159 4.470 -0.007 0.000 0.271 51 S C -2.864 171.734 174.600 -0.004 0.000 1.305 51 S CA -1.276 56.799 58.200 -0.209 0.000 1.022 51 S CB 0.928 64.091 63.200 -0.061 0.000 0.940 51 S HN 0.534 nan 8.310 nan 0.000 0.525 52 P HA 0.267 nan 4.420 nan 0.000 0.265 52 P C 1.098 178.439 177.300 0.069 0.000 1.193 52 P CA 1.335 64.446 63.100 0.018 0.000 0.765 52 P CB 0.243 31.922 31.700 -0.035 0.000 0.823 53 G N 1.903 110.764 108.800 0.102 0.000 2.284 53 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.230 53 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.230 53 G C 0.113 175.067 174.900 0.091 0.000 1.021 53 G CA -0.227 44.920 45.100 0.078 0.000 0.619 53 G HN 0.505 nan 8.290 nan 0.000 0.510 54 D N 2.154 122.640 120.400 0.143 0.000 2.348 54 D HA 0.561 5.197 4.640 -0.007 0.000 0.249 54 D C -1.628 174.694 176.300 0.038 0.000 1.110 54 D CA -0.979 53.092 54.000 0.118 0.000 0.967 54 D CB 1.165 42.069 40.800 0.173 0.000 1.139 54 D HN 0.236 nan 8.370 nan 0.000 0.466 55 P HA 0.181 nan 4.420 nan 0.000 0.276 55 P C -0.017 177.013 177.300 -0.450 0.000 1.244 55 P CA -0.542 62.450 63.100 -0.179 0.000 0.801 55 P CB 0.811 32.459 31.700 -0.087 0.000 1.006 56 I N 1.277 121.442 120.570 -0.676 0.000 2.826 56 I HA -0.036 4.130 4.170 -0.007 0.000 0.295 56 I C 0.797 176.614 176.117 -0.500 0.000 1.213 56 I CA 0.654 61.327 61.300 -1.045 0.000 1.436 56 I CB -1.085 36.578 38.000 -0.562 0.000 1.348 56 I HN 0.225 nan 8.210 nan 0.000 0.570 57 L N 6.041 127.041 121.223 -0.372 0.000 2.365 57 L HA 0.438 4.774 4.340 -0.007 0.000 0.273 57 L C -1.073 175.635 176.870 -0.271 0.000 1.000 57 L CA -0.671 54.090 54.840 -0.133 0.000 0.819 57 L CB 1.831 44.024 42.059 0.223 0.000 1.284 57 L HN 0.510 nan 8.230 nan 0.000 0.418 58 W N 1.463 122.654 121.300 -0.181 0.000 2.573 58 W HA 0.552 5.208 4.660 -0.007 0.000 0.326 58 W C -1.026 175.183 176.519 -0.517 0.000 1.049 58 W CA -0.201 57.056 57.345 -0.147 0.000 1.220 58 W CB 1.433 30.894 29.460 0.001 0.000 1.373 58 W HN 0.291 nan 8.180 nan 0.000 0.507 59 W N 1.030 122.099 121.300 -0.385 0.000 2.950 59 W HA 0.608 5.265 4.660 -0.006 0.000 0.340 59 W C -0.325 175.771 176.519 -0.706 0.000 1.139 59 W CA -1.247 55.720 57.345 -0.629 0.000 1.188 59 W CB 1.985 30.896 29.460 -0.915 0.000 1.426 59 W HN 0.104 nan 8.180 nan 0.000 0.531 60 S N 3.149 118.790 115.700 -0.097 0.000 2.397 60 S HA 0.350 4.816 4.470 -0.007 0.000 0.190 60 S C -2.709 171.938 174.600 0.079 0.000 1.100 60 S CA -1.027 57.175 58.200 0.004 0.000 1.150 60 S CB 0.295 63.499 63.200 0.006 0.000 1.302 60 S HN 0.179 nan 8.310 nan 0.000 0.417 61 P HA 0.419 nan 4.420 nan 0.000 0.274 61 P C -1.113 176.231 177.300 0.073 0.000 1.246 61 P CA -0.152 63.010 63.100 0.104 0.000 0.795 61 P CB 0.742 32.497 31.700 0.092 0.000 1.006 62 D N 0.988 121.423 120.400 0.057 0.000 2.602 62 D HA 0.320 4.956 4.640 -0.007 0.000 0.245 62 D C -2.395 173.927 176.300 0.036 0.000 1.325 62 D CA -2.081 51.950 54.000 0.052 0.000 0.952 62 D CB 1.293 42.125 40.800 0.054 0.000 1.317 62 D HN 0.169 nan 8.370 nan 0.000 0.577 63 P HA 0.323 nan 4.420 nan 0.000 0.275 63 P C -0.469 176.836 177.300 0.009 0.000 1.266 63 P CA -0.580 62.541 63.100 0.034 0.000 0.793 63 P CB 1.064 32.783 31.700 0.033 0.000 1.074 64 R N -0.165 120.333 120.500 -0.004 0.000 2.589 64 R HA 0.648 4.984 4.340 -0.007 0.000 0.293 64 R C -0.882 175.343 176.300 -0.124 0.000 0.963 64 R CA -0.710 55.328 56.100 -0.103 0.000 0.905 64 R CB 0.919 31.094 30.300 -0.209 0.000 1.144 64 R HN 0.573 nan 8.270 nan 0.000 0.459 65 A N 3.120 125.830 122.820 -0.184 0.000 2.301 65 A HA 0.641 4.957 4.320 -0.007 0.000 0.298 65 A C -0.936 176.523 177.584 -0.207 0.000 1.185 65 A CA -0.479 51.461 52.037 -0.162 0.000 0.830 65 A CB 0.992 19.890 19.000 -0.170 0.000 1.112 65 A HN 0.511 nan 8.150 nan 0.000 0.508 66 V N 2.463 122.278 119.914 -0.165 0.000 3.159 66 V HA 0.694 4.810 4.120 -0.007 0.000 0.308 66 V C -1.689 174.268 176.094 -0.228 0.000 1.190 66 V CA -0.635 61.528 62.300 -0.227 0.000 1.037 66 V CB 2.328 33.988 31.823 -0.272 0.000 1.060 66 V HN 0.999 nan 8.190 nan 0.000 0.437 67 L N 2.871 123.925 121.223 -0.281 0.000 2.446 67 L HA 0.604 4.940 4.340 -0.007 0.000 0.268 67 L C -1.567 175.180 176.870 -0.205 0.000 0.975 67 L CA -0.206 54.531 54.840 -0.173 0.000 0.848 67 L CB 1.503 43.527 42.059 -0.059 0.000 1.225 67 L HN 0.686 nan 8.230 nan 0.000 0.410 68 W N 7.842 129.172 121.300 0.049 0.000 2.529 68 W HA 0.310 4.964 4.660 -0.011 0.000 0.319 68 W C -1.251 175.309 176.519 0.069 0.000 1.362 68 W CA -1.160 56.212 57.345 0.045 0.000 1.348 68 W CB 0.382 29.848 29.460 0.011 0.000 1.403 68 W HN 0.531 nan 8.180 nan 0.000 0.519 69 P HA -0.328 nan 4.420 nan 0.000 0.219 69 P C 1.083 178.482 177.300 0.165 0.000 1.161 69 P CA 2.275 65.510 63.100 0.225 0.000 0.909 69 P CB 0.329 32.191 31.700 0.270 0.000 0.793 70 E N -0.979 119.317 120.200 0.161 0.000 2.268 70 E HA -0.064 4.282 4.350 -0.007 0.000 0.195 70 E C 1.573 178.235 176.600 0.102 0.000 0.995 70 E CA 1.009 57.468 56.400 0.099 0.000 0.836 70 E CB -1.206 28.533 29.700 0.065 0.000 0.763 70 E HN 0.190 nan 8.360 nan 0.000 0.491 71 S N 0.480 116.274 115.700 0.156 0.000 2.631 71 S HA 0.126 4.592 4.470 -0.007 0.000 0.217 71 S C 0.409 175.092 174.600 0.138 0.000 0.958 71 S CA -0.499 57.789 58.200 0.146 0.000 0.920 71 S CB -0.281 63.038 63.200 0.197 0.000 0.776 71 S HN 0.188 nan 8.310 nan 0.000 0.517 72 L N 3.809 125.100 121.223 0.114 0.000 2.601 72 L HA 0.020 4.356 4.340 -0.007 0.000 0.277 72 L C 0.241 177.162 176.870 0.085 0.000 1.219 72 L CA 0.651 55.544 54.840 0.088 0.000 0.915 72 L CB 0.006 42.097 42.059 0.053 0.000 1.160 72 L HN 0.244 nan 8.230 nan 0.000 0.494 73 H N 6.139 125.221 119.070 0.019 0.000 2.552 73 H HA 0.380 4.938 4.556 0.004 0.000 0.311 73 H C -1.131 174.201 175.328 0.006 0.000 1.071 73 H CA -0.639 55.419 56.048 0.016 0.000 1.307 73 H CB 0.872 30.645 29.762 0.018 0.000 1.416 73 H HN 0.585 nan 8.280 nan 0.000 0.464 74 I N 4.573 124.832 120.570 -0.520 0.000 2.382 74 I HA 0.055 4.221 4.170 -0.007 0.000 0.286 74 I C 0.620 176.490 176.117 -0.412 0.000 1.002 74 I CA -0.452 60.657 61.300 -0.319 0.000 1.135 74 I CB 1.594 39.493 38.000 -0.169 0.000 1.288 74 I HN 0.547 nan 8.210 nan 0.000 0.448 75 S N 5.634 121.214 115.700 -0.200 0.000 2.580 75 S HA 0.143 4.609 4.470 -0.007 0.000 0.266 75 S C 1.384 175.959 174.600 -0.042 0.000 1.354 75 S CA -0.209 57.953 58.200 -0.063 0.000 1.008 75 S CB 0.591 63.818 63.200 0.045 0.000 0.898 75 S HN 0.768 nan 8.310 nan 0.000 0.555 76 R N 0.834 121.334 120.500 0.001 0.000 2.092 76 R HA -0.062 4.274 4.340 -0.007 0.000 0.231 76 R C 2.189 178.512 176.300 0.038 0.000 1.119 76 R CA 1.615 57.724 56.100 0.016 0.000 0.970 76 R CB -1.081 29.235 30.300 0.026 0.000 0.864 76 R HN 0.743 nan 8.270 nan 0.000 0.440 77 S N 0.338 116.064 115.700 0.043 0.000 2.436 77 S HA -0.086 4.380 4.470 -0.007 0.000 0.228 77 S C 1.939 176.597 174.600 0.098 0.000 1.014 77 S CA 0.794 59.033 58.200 0.065 0.000 0.950 77 S CB -0.071 63.158 63.200 0.049 0.000 0.784 77 S HN 0.338 nan 8.310 nan 0.000 0.504 78 M N 1.750 121.388 119.600 0.063 0.000 2.254 78 M HA 0.210 4.686 4.480 -0.007 0.000 0.265 78 M C 1.758 178.155 176.300 0.161 0.000 1.066 78 M CA 1.455 56.803 55.300 0.080 0.000 1.123 78 M CB -0.509 32.093 32.600 0.003 0.000 1.388 78 M HN 0.203 nan 8.290 nan 0.000 0.425 79 K N -0.671 119.791 120.400 0.104 0.000 2.057 79 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 79 K C 2.157 178.844 176.600 0.145 0.000 1.050 79 K CA 1.215 57.572 56.287 0.117 0.000 0.935 79 K CB -0.178 32.357 32.500 0.058 0.000 0.715 79 K HN 0.346 nan 8.250 nan 0.000 0.439 80 R N -0.043 120.532 120.500 0.126 0.000 2.091 80 R HA -0.146 4.190 4.340 -0.007 0.000 0.238 80 R C 2.225 178.605 176.300 0.132 0.000 1.136 80 R CA 1.532 57.696 56.100 0.105 0.000 0.959 80 R CB -0.399 29.956 30.300 0.091 0.000 0.856 80 R HN 0.179 nan 8.270 nan 0.000 0.437 81 F N 0.720 120.698 119.950 0.047 0.000 2.031 81 F HA -0.269 4.254 4.527 -0.005 0.000 0.295 81 F C 2.522 178.374 175.800 0.088 0.000 1.133 81 F CA 2.154 60.184 58.000 0.051 0.000 1.188 81 F CB -0.543 38.492 39.000 0.058 0.000 0.974 81 F HN 0.058 nan 8.300 nan 0.000 0.473 82 H N 0.568 119.771 119.070 0.221 0.000 2.422 82 H HA -0.183 4.370 4.556 -0.006 0.000 0.298 82 H C 2.301 177.654 175.328 0.042 0.000 1.098 82 H CA 2.211 58.314 56.048 0.091 0.000 1.315 82 H CB -0.384 29.415 29.762 0.062 0.000 1.382 82 H HN 0.324 nan 8.280 nan 0.000 0.523 83 K N 0.263 120.671 120.400 0.013 0.000 2.113 83 K HA -0.128 4.188 4.320 -0.007 0.000 0.208 83 K C 0.904 177.450 176.600 -0.089 0.000 1.047 83 K CA 1.602 57.865 56.287 -0.040 0.000 0.928 83 K CB 0.086 32.589 32.500 0.005 0.000 0.716 83 K HN 0.296 nan 8.250 nan 0.000 0.446 84 R N 0.486 120.904 120.500 -0.136 0.000 2.700 84 R HA 0.137 4.473 4.340 -0.007 0.000 0.377 84 R C -0.313 175.808 176.300 -0.298 0.000 1.130 84 R CA -0.250 55.742 56.100 -0.179 0.000 1.055 84 R CB 1.053 31.256 30.300 -0.163 0.000 1.387 84 R HN -0.008 nan 8.270 nan 0.000 0.580 85 S N 2.437 117.971 115.700 -0.277 0.000 2.599 85 S HA -0.003 4.463 4.470 -0.007 0.000 0.303 85 S C -1.241 173.203 174.600 -0.260 0.000 1.267 85 S CA -0.683 57.327 58.200 -0.317 0.000 1.055 85 S CB 0.586 63.850 63.200 0.108 0.000 0.790 85 S HN 0.246 nan 8.310 nan 0.000 0.500 86 P HA 0.194 nan 4.420 nan 0.000 0.268 86 P C -0.784 176.391 177.300 -0.208 0.000 1.329 86 P CA 0.047 62.931 63.100 -0.360 0.000 0.899 86 P CB -0.008 31.386 31.700 -0.510 0.000 1.378 87 Y N -0.006 120.401 120.300 0.178 0.000 2.528 87 Y HA 0.573 5.119 4.550 -0.008 0.000 0.335 87 Y C 1.005 177.098 175.900 0.322 0.000 1.093 87 Y CA -1.257 56.987 58.100 0.241 0.000 1.134 87 Y CB 2.014 40.619 38.460 0.242 0.000 1.253 87 Y HN -0.333 nan 8.280 nan 0.000 0.478 88 R N 0.949 121.750 120.500 0.502 0.000 2.637 88 R HA 0.754 5.090 4.340 -0.007 0.000 0.291 88 R C -2.074 174.484 176.300 0.429 0.000 0.963 88 R CA -0.650 55.698 56.100 0.414 0.000 0.901 88 R CB 1.601 32.078 30.300 0.296 0.000 1.160 88 R HN 0.539 nan 8.270 nan 0.000 0.457 89 V N 3.023 123.165 119.914 0.380 0.000 2.604 89 V HA 0.522 4.638 4.120 -0.007 0.000 0.305 89 V C -0.171 176.011 176.094 0.147 0.000 1.043 89 V CA -0.615 61.830 62.300 0.242 0.000 0.888 89 V CB 1.870 33.819 31.823 0.209 0.000 0.995 89 V HN 1.028 nan 8.190 nan 0.000 0.429 90 T N 1.629 116.230 114.554 0.079 0.000 2.887 90 T HA 0.780 5.126 4.350 -0.007 0.000 0.292 90 T C -0.692 174.017 174.700 0.015 0.000 1.087 90 T CA -0.777 61.261 62.100 -0.104 0.000 1.009 90 T CB 2.150 70.672 68.868 -0.575 0.000 1.203 90 T HN 0.617 nan 8.240 nan 0.000 0.518 91 M N 2.141 121.773 119.600 0.054 0.000 2.311 91 M HA 0.415 4.891 4.480 -0.007 0.000 0.325 91 M C -0.468 176.035 176.300 0.338 0.000 1.061 91 M CA -0.291 55.114 55.300 0.175 0.000 0.957 91 M CB 0.783 33.433 32.600 0.083 0.000 1.646 91 M HN 0.843 nan 8.290 nan 0.000 0.434 92 N N 3.117 122.052 118.700 0.393 0.000 2.696 92 N HA -0.253 4.483 4.740 -0.007 0.000 0.249 92 N C -0.349 175.465 175.510 0.507 0.000 1.090 92 N CA 0.952 54.283 53.050 0.469 0.000 0.716 92 N CB -1.248 37.552 38.487 0.521 0.000 1.020 92 N HN 0.691 nan 8.380 nan 0.000 0.548 93 Y N -0.612 119.863 120.300 0.291 0.000 2.314 93 Y HA 0.241 4.787 4.550 -0.006 0.000 0.294 93 Y C 1.570 177.651 175.900 0.302 0.000 1.119 93 Y CA 1.248 59.527 58.100 0.298 0.000 1.179 93 Y CB 0.476 39.180 38.460 0.407 0.000 1.025 93 Y HN 0.271 nan 8.280 nan 0.000 0.541 94 A N -1.420 121.669 122.820 0.448 0.000 3.422 94 A HA 0.218 4.534 4.320 -0.007 0.000 0.271 94 A C 0.444 178.103 177.584 0.125 0.000 1.104 94 A CA -0.575 51.638 52.037 0.294 0.000 0.899 94 A CB -1.295 17.926 19.000 0.368 0.000 1.309 94 A HN 0.298 nan 8.150 nan 0.000 0.580 95 F N 1.461 121.336 119.950 -0.125 0.000 2.091 95 F HA -0.114 4.409 4.527 -0.007 0.000 0.299 95 F C 2.078 177.719 175.800 -0.265 0.000 1.103 95 F CA 2.999 60.795 58.000 -0.340 0.000 1.228 95 F CB -0.120 38.293 39.000 -0.979 0.000 0.984 95 F HN 0.454 nan 8.300 nan 0.000 0.477 96 G N -0.817 107.993 108.800 0.018 0.000 2.440 96 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.218 96 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.218 96 G C 1.501 176.305 174.900 -0.161 0.000 1.154 96 G CA 0.927 46.034 45.100 0.011 0.000 0.767 96 G HN 0.473 nan 8.290 nan 0.000 0.552 97 Q N -0.477 119.256 119.800 -0.112 0.000 2.123 97 Q HA 0.006 4.342 4.340 -0.007 0.000 0.199 97 Q C 2.880 178.703 176.000 -0.295 0.000 0.966 97 Q CA 0.943 56.659 55.803 -0.145 0.000 0.845 97 Q CB -0.064 28.664 28.738 -0.017 0.000 0.907 97 Q HN 0.404 nan 8.270 nan 0.000 0.439 98 V N 1.132 120.863 119.914 -0.305 0.000 2.270 98 V HA -0.253 3.863 4.120 -0.007 0.000 0.245 98 V C 2.160 177.890 176.094 -0.607 0.000 1.043 98 V CA 1.286 63.404 62.300 -0.303 0.000 1.014 98 V CB -0.469 31.226 31.823 -0.213 0.000 0.645 98 V HN 0.440 nan 8.190 nan 0.000 0.447 99 I N 0.305 120.366 120.570 -0.849 0.000 2.226 99 I HA -0.212 3.954 4.170 -0.007 0.000 0.245 99 I C 2.433 178.152 176.117 -0.664 0.000 1.100 99 I CA 1.862 62.539 61.300 -1.038 0.000 1.374 99 I CB -0.588 36.653 38.000 -1.266 0.000 1.057 99 I HN 0.378 nan 8.210 nan 0.000 0.413 100 E N 0.265 120.149 120.200 -0.527 0.000 2.150 100 E HA -0.108 4.238 4.350 -0.007 0.000 0.193 100 E C 2.117 178.407 176.600 -0.517 0.000 0.985 100 E CA 1.152 57.302 56.400 -0.416 0.000 0.814 100 E CB -0.510 29.015 29.700 -0.291 0.000 0.752 100 E HN 0.579 nan 8.360 nan 0.000 0.466 101 G N -0.520 107.803 108.800 -0.794 0.000 2.408 101 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.217 101 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.217 101 G C 1.657 175.908 174.900 -1.083 0.000 1.150 101 G CA 0.933 45.234 45.100 -1.332 0.000 0.776 101 G HN 0.358 nan 8.290 nan 0.000 0.542 102 C N 0.734 119.584 119.300 -0.750 0.000 2.475 102 C HA 0.329 4.785 4.460 -0.007 0.000 0.279 102 C C 3.470 178.317 174.990 -0.239 0.000 1.322 102 C CA 0.502 59.343 59.018 -0.296 0.000 1.734 102 C CB -0.701 27.005 27.740 -0.057 0.000 2.005 102 C HN 0.544 nan 8.230 nan 0.000 0.495 103 A N 0.420 123.045 122.820 -0.325 0.000 2.019 103 A HA -0.117 4.199 4.320 -0.007 0.000 0.219 103 A C 2.166 179.619 177.584 -0.218 0.000 1.164 103 A CA 1.973 53.838 52.037 -0.287 0.000 0.644 103 A CB -0.516 18.285 19.000 -0.332 0.000 0.805 103 A HN 0.549 nan 8.150 nan 0.000 0.449 104 S N -0.571 114.989 115.700 -0.233 0.000 2.562 104 S HA -0.036 4.430 4.470 -0.007 0.000 0.221 104 S C 1.323 175.860 174.600 -0.104 0.000 0.975 104 S CA 0.714 58.815 58.200 -0.165 0.000 0.918 104 S CB -0.266 62.826 63.200 -0.180 0.000 0.772 104 S HN 0.705 nan 8.310 nan 0.000 0.531 105 D N 1.510 121.856 120.400 -0.091 0.000 2.203 105 D HA -0.177 4.459 4.640 -0.007 0.000 0.199 105 D C 1.098 177.389 176.300 -0.015 0.000 0.997 105 D CA 1.099 55.085 54.000 -0.024 0.000 0.863 105 D CB 0.027 40.832 40.800 0.007 0.000 0.928 105 D HN 0.217 nan 8.370 nan 0.000 0.458 106 R N -1.572 118.912 120.500 -0.027 0.000 3.994 106 R HA -0.274 4.061 4.340 -0.007 0.000 0.403 106 R C 1.071 177.374 176.300 0.005 0.000 1.126 106 R CA 1.333 57.423 56.100 -0.017 0.000 1.143 106 R CB -1.586 28.702 30.300 -0.020 0.000 1.695 106 R HN 0.448 nan 8.270 nan 0.000 0.555 107 E N 0.379 120.591 120.200 0.020 0.000 2.110 107 E HA 0.013 4.359 4.350 -0.007 0.000 0.194 107 E C 1.154 177.793 176.600 0.064 0.000 0.944 107 E CA 0.533 56.953 56.400 0.033 0.000 0.899 107 E CB 0.314 30.031 29.700 0.028 0.000 0.907 107 E HN 0.348 nan 8.360 nan 0.000 0.473 108 E N -1.355 118.903 120.200 0.096 0.000 2.743 108 E HA 0.134 4.479 4.350 -0.007 0.000 0.222 108 E C 0.830 177.589 176.600 0.264 0.000 0.959 108 E CA 0.190 56.701 56.400 0.185 0.000 1.198 108 E CB 1.007 30.818 29.700 0.186 0.000 1.100 108 E HN 0.300 nan 8.360 nan 0.000 0.518 109 G N 0.581 109.464 108.800 0.138 0.000 2.920 109 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.208 109 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.208 109 G C 1.437 176.307 174.900 -0.050 0.000 1.159 109 G CA 0.998 46.142 45.100 0.074 0.000 0.784 109 G HN 0.309 nan 8.290 nan 0.000 0.535 110 T N -2.057 112.502 114.554 0.009 0.000 3.051 110 T HA -0.143 4.203 4.350 -0.007 0.000 0.269 110 T C 1.993 176.624 174.700 -0.116 0.000 1.127 110 T CA 0.953 63.018 62.100 -0.058 0.000 1.107 110 T CB -0.406 68.456 68.868 -0.010 0.000 0.898 110 T HN 0.640 nan 8.240 nan 0.000 0.517 111 W N 1.931 123.058 121.300 -0.289 0.000 2.584 111 W HA 0.305 4.961 4.660 -0.006 0.000 0.264 111 W C 0.072 176.298 176.519 -0.488 0.000 1.264 111 W CA -0.632 56.394 57.345 -0.532 0.000 1.306 111 W CB -0.641 28.267 29.460 -0.920 0.000 1.110 111 W HN 0.161 nan 8.180 nan 0.000 0.606 112 I N 4.563 124.440 120.570 -1.154 0.000 2.453 112 I HA -0.042 4.124 4.170 -0.007 0.000 0.300 112 I C 1.067 176.811 176.117 -0.621 0.000 1.159 112 I CA 0.519 61.131 61.300 -1.146 0.000 1.379 112 I CB -0.235 37.256 38.000 -0.849 0.000 1.460 112 I HN -0.145 nan 8.210 nan 0.000 0.601 113 T N 1.608 115.838 114.554 -0.541 0.000 2.862 113 T HA 0.285 4.630 4.350 -0.007 0.000 0.276 113 T C 1.152 175.722 174.700 -0.217 0.000 0.974 113 T CA -0.778 61.145 62.100 -0.294 0.000 0.966 113 T CB 1.663 70.415 68.868 -0.193 0.000 1.072 113 T HN 0.516 nan 8.240 nan 0.000 0.538 114 R N 0.590 121.009 120.500 -0.135 0.000 2.113 114 R HA -0.057 4.279 4.340 -0.007 0.000 0.244 114 R C 2.508 178.773 176.300 -0.058 0.000 1.142 114 R CA 2.353 58.397 56.100 -0.093 0.000 0.953 114 R CB -1.339 28.923 30.300 -0.063 0.000 0.860 114 R HN 0.872 nan 8.270 nan 0.000 0.438 115 G N -0.567 108.216 108.800 -0.029 0.000 2.446 115 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.217 115 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.217 115 G C 1.434 176.366 174.900 0.054 0.000 1.168 115 G CA 1.032 46.151 45.100 0.032 0.000 0.771 115 G HN 0.258 nan 8.290 nan 0.000 0.551 116 V N 0.423 120.322 119.914 -0.025 0.000 2.407 116 V HA -0.163 3.953 4.120 -0.007 0.000 0.248 116 V C 3.027 179.170 176.094 0.081 0.000 1.055 116 V CA 1.423 63.714 62.300 -0.015 0.000 1.049 116 V CB -0.327 31.201 31.823 -0.491 0.000 0.662 116 V HN 0.245 nan 8.190 nan 0.000 0.455 117 V N -0.026 119.854 119.914 -0.057 0.000 2.343 117 V HA -0.266 3.849 4.120 -0.007 0.000 0.247 117 V C 2.403 178.584 176.094 0.146 0.000 1.051 117 V CA 2.134 64.428 62.300 -0.011 0.000 1.036 117 V CB -0.608 31.152 31.823 -0.105 0.000 0.654 117 V HN 0.633 nan 8.190 nan 0.000 0.451 118 E N 0.231 120.490 120.200 0.099 0.000 2.106 118 E HA -0.141 4.205 4.350 -0.007 0.000 0.192 118 E C 2.326 179.029 176.600 0.172 0.000 0.984 118 E CA 1.178 57.647 56.400 0.114 0.000 0.806 118 E CB -0.344 29.383 29.700 0.045 0.000 0.750 118 E HN 0.597 nan 8.360 nan 0.000 0.458 119 A N 0.626 123.550 122.820 0.172 0.000 1.902 119 A HA -0.186 4.130 4.320 -0.007 0.000 0.217 119 A C 1.715 179.350 177.584 0.085 0.000 1.181 119 A CA 1.280 53.396 52.037 0.131 0.000 0.623 119 A CB -0.682 18.409 19.000 0.151 0.000 0.818 119 A HN 0.269 nan 8.150 nan 0.000 0.443 120 Y N -1.631 118.784 120.300 0.192 0.000 2.516 120 Y HA -0.070 4.476 4.550 -0.006 0.000 0.291 120 Y C 2.383 178.379 175.900 0.159 0.000 1.131 120 Y CA 1.082 59.324 58.100 0.237 0.000 1.281 120 Y CB -0.257 38.422 38.460 0.365 0.000 1.013 120 Y HN 0.521 nan 8.280 nan 0.000 0.554 121 H N 0.655 119.867 119.070 0.235 0.000 2.395 121 H HA -0.042 4.510 4.556 -0.007 0.000 0.299 121 H C 1.918 177.250 175.328 0.007 0.000 1.070 121 H CA 1.321 57.443 56.048 0.123 0.000 1.356 121 H CB 0.337 30.184 29.762 0.141 0.000 1.401 121 H HN 0.287 nan 8.280 nan 0.000 0.524 122 R N 0.028 120.622 120.500 0.156 0.000 2.081 122 R HA -0.075 4.261 4.340 -0.007 0.000 0.235 122 R C 2.671 178.954 176.300 -0.029 0.000 1.131 122 R CA 1.035 57.177 56.100 0.071 0.000 0.960 122 R CB -0.169 30.165 30.300 0.056 0.000 0.856 122 R HN 0.292 nan 8.270 nan 0.000 0.436 123 L N -0.348 120.832 121.223 -0.072 0.000 2.191 123 L HA -0.194 4.142 4.340 -0.007 0.000 0.212 123 L C 2.461 179.208 176.870 -0.204 0.000 1.103 123 L CA 1.262 56.039 54.840 -0.105 0.000 0.769 123 L CB -0.499 41.477 42.059 -0.138 0.000 0.908 123 L HN 0.299 nan 8.230 nan 0.000 0.438 124 H N 0.184 118.958 119.070 -0.493 0.000 2.343 124 H HA -0.099 4.453 4.556 -0.007 0.000 0.303 124 H C 2.137 177.224 175.328 -0.400 0.000 1.068 124 H CA 1.468 57.085 56.048 -0.719 0.000 1.359 124 H CB 0.198 29.129 29.762 -1.386 0.000 1.402 124 H HN 0.191 nan 8.280 nan 0.000 0.515 125 E N 0.110 120.102 120.200 -0.347 0.000 2.085 125 E HA -0.162 4.184 4.350 -0.007 0.000 0.194 125 E C 2.028 178.517 176.600 -0.185 0.000 0.994 125 E CA 1.369 57.632 56.400 -0.228 0.000 0.801 125 E CB -0.066 29.617 29.700 -0.029 0.000 0.743 125 E HN 0.496 nan 8.360 nan 0.000 0.453 126 L N -0.696 120.459 121.223 -0.113 0.000 2.552 126 L HA 0.028 4.364 4.340 -0.007 0.000 0.227 126 L C 1.436 178.254 176.870 -0.087 0.000 1.146 126 L CA 0.534 55.361 54.840 -0.021 0.000 0.858 126 L CB -0.038 42.088 42.059 0.111 0.000 0.969 126 L HN 0.326 nan 8.230 nan 0.000 0.451 127 G N -0.702 107.960 108.800 -0.230 0.000 2.132 127 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.234 127 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.234 127 G C 0.371 175.002 174.900 -0.448 0.000 0.989 127 G CA 0.406 45.334 45.100 -0.286 0.000 0.676 127 G HN 0.493 nan 8.290 nan 0.000 0.522 128 H N -0.172 118.690 119.070 -0.347 0.000 2.604 128 H HA 0.611 5.162 4.556 -0.007 0.000 0.273 128 H C 1.661 176.605 175.328 -0.640 0.000 0.971 128 H CA 1.009 56.850 56.048 -0.345 0.000 1.249 128 H CB 0.689 30.337 29.762 -0.190 0.000 1.449 128 H HN 0.693 nan 8.280 nan 0.000 0.512 129 A N 1.398 123.858 122.820 -0.600 0.000 2.292 129 A HA 0.487 4.802 4.320 -0.007 0.000 0.319 129 A C -0.799 176.383 177.584 -0.671 0.000 1.206 129 A CA -0.538 51.212 52.037 -0.478 0.000 0.835 129 A CB 0.594 19.479 19.000 -0.191 0.000 1.164 129 A HN 0.338 nan 8.150 nan 0.000 0.505 130 H N 0.614 119.801 119.070 0.196 0.000 2.894 130 H HA 0.734 5.285 4.556 -0.007 0.000 0.368 130 H C -0.473 175.172 175.328 0.530 0.000 1.181 130 H CA -0.303 55.925 56.048 0.300 0.000 1.146 130 H CB 2.147 31.891 29.762 -0.029 0.000 1.839 130 H HN 0.790 nan 8.280 nan 0.000 0.557 131 S N 0.714 116.764 115.700 0.584 0.000 2.569 131 S HA 0.653 5.119 4.470 -0.007 0.000 0.280 131 S C -0.891 173.849 174.600 0.234 0.000 1.111 131 S CA -0.783 57.631 58.200 0.356 0.000 0.887 131 S CB 1.742 65.061 63.200 0.199 0.000 1.095 131 S HN 0.328 nan 8.310 nan 0.000 0.476 132 I N 1.761 122.386 120.570 0.091 0.000 2.418 132 I HA 0.497 4.663 4.170 -0.007 0.000 0.287 132 I C -0.651 175.441 176.117 -0.042 0.000 1.008 132 I CA -0.270 61.050 61.300 0.033 0.000 1.104 132 I CB 1.764 39.736 38.000 -0.047 0.000 1.264 132 I HN 0.694 nan 8.210 nan 0.000 0.438 133 E N 4.484 124.649 120.200 -0.059 0.000 2.214 133 E HA 0.695 5.041 4.350 -0.007 0.000 0.274 133 E C -1.097 175.277 176.600 -0.376 0.000 0.977 133 E CA -0.620 55.612 56.400 -0.281 0.000 0.827 133 E CB 1.979 31.486 29.700 -0.322 0.000 1.130 133 E HN 0.215 nan 8.360 nan 0.000 0.394 134 V N 2.580 122.133 119.914 -0.602 0.000 2.444 134 V HA 0.428 4.544 4.120 -0.007 0.000 0.294 134 V C -1.224 174.546 176.094 -0.541 0.000 1.022 134 V CA -0.857 61.175 62.300 -0.447 0.000 0.850 134 V CB 0.530 32.063 31.823 -0.483 0.000 0.992 134 V HN 0.597 nan 8.190 nan 0.000 0.426 135 W N 3.837 125.146 121.300 0.014 0.000 2.606 135 W HA 0.798 5.454 4.660 -0.006 0.000 0.332 135 W C 0.058 176.701 176.519 0.206 0.000 1.052 135 W CA -0.787 56.605 57.345 0.079 0.000 1.223 135 W CB 1.428 30.936 29.460 0.082 0.000 1.383 135 W HN 0.361 nan 8.180 nan 0.000 0.524 136 R N 2.791 123.557 120.500 0.443 0.000 2.337 136 R HA 0.303 4.639 4.340 -0.007 0.000 0.319 136 R C 0.447 176.925 176.300 0.296 0.000 0.954 136 R CA -0.432 55.924 56.100 0.427 0.000 0.840 136 R CB -0.089 30.473 30.300 0.437 0.000 1.164 136 R HN 0.801 nan 8.270 nan 0.000 0.472 137 E N 1.780 122.115 120.200 0.225 0.000 3.213 137 E HA -0.328 4.017 4.350 -0.007 0.000 0.374 137 E C -0.331 176.368 176.600 0.166 0.000 1.500 137 E CA 1.908 58.397 56.400 0.147 0.000 1.497 137 E CB -0.841 28.929 29.700 0.116 0.000 1.692 137 E HN 0.834 nan 8.360 nan 0.000 0.494 138 D N 1.349 121.839 120.400 0.150 0.000 2.369 138 D HA 0.140 4.776 4.640 -0.007 0.000 0.211 138 D C 0.151 176.615 176.300 0.273 0.000 1.077 138 D CA 0.314 54.398 54.000 0.139 0.000 0.842 138 D CB 0.189 41.034 40.800 0.075 0.000 0.947 138 D HN 0.150 nan 8.370 nan 0.000 0.509 139 E N 0.452 120.849 120.200 0.328 0.000 2.191 139 E HA 0.379 4.725 4.350 -0.007 0.000 0.278 139 E C -1.184 175.647 176.600 0.386 0.000 0.972 139 E CA -0.932 55.667 56.400 0.332 0.000 0.804 139 E CB 1.416 31.237 29.700 0.202 0.000 1.110 139 E HN 0.045 nan 8.360 nan 0.000 0.394 140 L N 5.916 127.285 121.223 0.244 0.000 2.369 140 L HA 0.198 4.534 4.340 -0.007 0.000 0.279 140 L C 0.151 176.951 176.870 -0.116 0.000 1.108 140 L CA 0.231 54.943 54.840 -0.212 0.000 0.852 140 L CB 0.877 42.748 42.059 -0.313 0.000 1.169 140 L HN 0.577 nan 8.230 nan 0.000 0.452 141 V N 2.430 122.196 119.914 -0.247 0.000 3.427 141 V HA 0.850 4.966 4.120 -0.007 0.000 0.305 141 V C 0.598 176.354 176.094 -0.563 0.000 1.412 141 V CA 0.432 62.583 62.300 -0.248 0.000 1.086 141 V CB -0.592 31.140 31.823 -0.151 0.000 0.964 141 V HN 0.948 nan 8.190 nan 0.000 0.439 142 G N -1.681 106.595 108.800 -0.874 0.000 2.317 142 G HA2 0.666 4.622 3.960 -0.007 0.000 0.293 142 G HA3 0.666 4.622 3.960 -0.007 0.000 0.293 142 G C -0.409 173.813 174.900 -1.130 0.000 1.287 142 G CA 0.268 44.482 45.100 -1.477 0.000 0.850 142 G HN 1.504 nan 8.290 nan 0.000 0.515 143 G N -1.447 106.840 108.800 -0.856 0.000 2.362 143 G HA2 0.697 4.653 3.960 -0.007 0.000 0.288 143 G HA3 0.697 4.653 3.960 -0.007 0.000 0.288 143 G C -0.820 174.020 174.900 -0.099 0.000 1.305 143 G CA 0.572 45.477 45.100 -0.326 0.000 0.910 143 G HN 2.321 nan 8.290 nan 0.000 0.518 144 M N -1.280 118.319 119.600 -0.001 0.000 2.643 144 M HA 0.827 5.303 4.480 -0.007 0.000 0.276 144 M C -1.571 174.801 176.300 0.120 0.000 1.200 144 M CA -1.087 54.240 55.300 0.046 0.000 0.863 144 M CB 2.225 34.776 32.600 -0.081 0.000 1.711 144 M HN 1.811 nan 8.290 nan 0.000 0.492 145 Y N -0.677 119.589 120.300 -0.056 0.000 2.588 145 Y HA 1.037 5.583 4.550 -0.006 0.000 0.343 145 Y C -0.681 175.268 175.900 0.082 0.000 1.065 145 Y CA -0.317 57.792 58.100 0.014 0.000 1.038 145 Y CB 1.565 39.874 38.460 -0.250 0.000 1.297 145 Y HN 1.168 nan 8.280 nan 0.000 0.467 146 G N 0.259 109.176 108.800 0.196 0.000 2.548 146 G HA2 0.514 4.469 3.960 -0.007 0.000 0.301 146 G HA3 0.514 4.469 3.960 -0.007 0.000 0.301 146 G C -2.377 172.376 174.900 -0.245 0.000 1.349 146 G CA -0.842 44.079 45.100 -0.298 0.000 0.792 146 G HN 0.721 nan 8.290 nan 0.000 0.481 147 V N 0.842 120.389 119.914 -0.611 0.000 2.417 147 V HA 0.680 4.796 4.120 -0.007 0.000 0.291 147 V C 0.719 176.567 176.094 -0.410 0.000 1.024 147 V CA -0.363 61.648 62.300 -0.482 0.000 0.861 147 V CB 1.035 32.353 31.823 -0.841 0.000 0.985 147 V HN 1.242 nan 8.190 nan 0.000 0.436 148 A N 4.013 126.811 122.820 -0.037 0.000 2.363 148 A HA 0.662 4.977 4.320 -0.007 0.000 0.270 148 A C -0.017 177.687 177.584 0.200 0.000 1.121 148 A CA -0.224 51.972 52.037 0.266 0.000 0.800 148 A CB 0.677 19.838 19.000 0.269 0.000 1.052 148 A HN 0.779 nan 8.150 nan 0.000 0.493 149 Q N 1.371 121.339 119.800 0.280 0.000 3.230 149 Q HA 0.467 4.803 4.340 -0.007 0.000 0.303 149 Q C 0.539 176.700 176.000 0.269 0.000 0.884 149 Q CA 0.925 56.870 55.803 0.235 0.000 0.859 149 Q CB 0.348 29.203 28.738 0.195 0.000 1.432 149 Q HN 1.928 nan 8.270 nan 0.000 0.403 150 G N 0.390 109.363 108.800 0.288 0.000 2.559 150 G HA2 -0.401 3.555 3.960 -0.007 0.000 0.282 150 G HA3 -0.401 3.555 3.960 -0.007 0.000 0.282 150 G C 0.682 175.754 174.900 0.286 0.000 1.177 150 G CA 0.544 45.794 45.100 0.249 0.000 0.960 150 G HN 0.844 nan 8.290 nan 0.000 0.540 151 T N -0.869 113.814 114.554 0.215 0.000 3.122 151 T HA 0.594 4.940 4.350 -0.007 0.000 0.250 151 T C 0.523 175.432 174.700 0.348 0.000 1.067 151 T CA 1.094 63.291 62.100 0.163 0.000 0.966 151 T CB 0.386 69.263 68.868 0.015 0.000 1.002 151 T HN 1.191 nan 8.240 nan 0.000 0.542 152 L N 1.065 122.529 121.223 0.402 0.000 2.325 152 L HA 0.805 5.141 4.340 -0.007 0.000 0.278 152 L C -1.458 175.730 176.870 0.529 0.000 1.023 152 L CA -1.435 53.660 54.840 0.426 0.000 0.811 152 L CB 1.639 43.854 42.059 0.259 0.000 1.249 152 L HN 0.213 nan 8.230 nan 0.000 0.431 153 F N 4.495 124.618 119.950 0.288 0.000 2.539 153 F HA 0.492 5.014 4.527 -0.008 0.000 0.318 153 F C -0.821 175.021 175.800 0.070 0.000 1.135 153 F CA -0.850 57.246 58.000 0.160 0.000 0.915 153 F CB 1.204 40.215 39.000 0.019 0.000 1.176 153 F HN 0.490 nan 8.300 nan 0.000 0.440 154 C N 4.791 123.693 119.300 -0.663 0.000 2.225 154 C HA 0.605 5.061 4.460 -0.007 0.000 0.328 154 C C 0.963 175.460 174.990 -0.821 0.000 1.187 154 C CA -0.843 57.885 59.018 -0.484 0.000 1.665 154 C CB -0.465 27.152 27.740 -0.205 0.000 2.253 154 C HN 1.018 nan 8.230 nan 0.000 0.497 155 G N 2.959 111.463 108.800 -0.494 0.000 2.351 155 G HA2 0.240 4.196 3.960 -0.007 0.000 0.287 155 G HA3 0.240 4.196 3.960 -0.007 0.000 0.287 155 G C 0.712 175.366 174.900 -0.410 0.000 1.159 155 G CA -0.022 44.852 45.100 -0.377 0.000 0.929 155 G HN 0.774 nan 8.290 nan 0.000 0.435 156 E N 1.018 120.891 120.200 -0.545 0.000 2.051 156 E HA 0.020 4.366 4.350 -0.007 0.000 0.189 156 E C 0.997 177.302 176.600 -0.492 0.000 0.979 156 E CA 0.824 56.873 56.400 -0.584 0.000 0.803 156 E CB 0.423 29.542 29.700 -0.969 0.000 0.761 156 E HN 0.439 nan 8.360 nan 0.000 0.451 157 S N -1.368 113.998 115.700 -0.558 0.000 2.636 157 S HA 0.565 5.031 4.470 -0.007 0.000 0.266 157 S C -1.572 172.969 174.600 -0.099 0.000 1.147 157 S CA -0.697 57.365 58.200 -0.229 0.000 0.815 157 S CB 0.854 64.024 63.200 -0.050 0.000 1.119 157 S HN 0.172 nan 8.310 nan 0.000 0.470 158 M N 1.393 121.006 119.600 0.020 0.000 2.644 158 M HA 0.860 5.336 4.480 -0.007 0.000 0.273 158 M C -1.666 174.751 176.300 0.194 0.000 1.253 158 M CA -0.910 54.441 55.300 0.085 0.000 0.852 158 M CB 1.955 34.530 32.600 -0.041 0.000 1.708 158 M HN 0.745 nan 8.290 nan 0.000 0.471 159 F N -0.970 118.936 119.950 -0.074 0.000 2.668 159 F HA 0.886 5.409 4.527 -0.007 0.000 0.309 159 F C -1.585 174.155 175.800 -0.099 0.000 1.117 159 F CA -0.683 57.273 58.000 -0.074 0.000 0.951 159 F CB 1.794 40.742 39.000 -0.086 0.000 1.323 159 F HN 0.814 nan 8.300 nan 0.000 0.451 160 S N 1.304 116.892 115.700 -0.187 0.000 2.571 160 S HA 0.578 5.044 4.470 -0.007 0.000 0.284 160 S C -0.311 174.216 174.600 -0.122 0.000 1.128 160 S CA -0.725 57.291 58.200 -0.306 0.000 0.970 160 S CB 1.528 64.609 63.200 -0.198 0.000 1.039 160 S HN 0.776 nan 8.310 nan 0.000 0.485 161 R N 2.650 123.056 120.500 -0.157 0.000 2.476 161 R HA 0.403 4.739 4.340 -0.007 0.000 0.276 161 R C -0.262 176.023 176.300 -0.025 0.000 0.941 161 R CA 0.143 56.228 56.100 -0.026 0.000 1.088 161 R CB 0.216 30.537 30.300 0.035 0.000 1.216 161 R HN 0.700 nan 8.270 nan 0.000 0.533 162 M N 0.283 119.844 119.600 -0.065 0.000 2.465 162 M HA 0.217 4.692 4.480 -0.007 0.000 0.284 162 M C -1.240 175.069 176.300 0.015 0.000 1.212 162 M CA -0.753 54.565 55.300 0.030 0.000 0.910 162 M CB 2.796 35.483 32.600 0.146 0.000 1.725 162 M HN -0.217 nan 8.290 nan 0.000 0.477 163 E N 2.407 122.639 120.200 0.053 0.000 2.608 163 E HA -0.027 4.319 4.350 -0.007 0.000 0.259 163 E C -0.076 176.479 176.600 -0.075 0.000 0.951 163 E CA 1.479 57.859 56.400 -0.033 0.000 0.945 163 E CB 0.122 29.794 29.700 -0.046 0.000 0.916 163 E HN 0.650 nan 8.360 nan 0.000 0.477 164 N N 1.691 120.277 118.700 -0.190 0.000 2.863 164 N HA -0.310 4.426 4.740 -0.007 0.000 0.245 164 N C 0.586 176.016 175.510 -0.134 0.000 1.001 164 N CA 1.086 53.994 53.050 -0.236 0.000 0.901 164 N CB -1.553 36.540 38.487 -0.657 0.000 1.124 164 N HN 0.478 nan 8.380 nan 0.000 0.582 165 A N 0.551 123.224 122.820 -0.244 0.000 1.845 165 A HA -0.143 4.173 4.320 -0.007 0.000 0.215 165 A C 2.229 179.584 177.584 -0.381 0.000 1.195 165 A CA 2.621 54.336 52.037 -0.536 0.000 0.616 165 A CB -0.886 17.728 19.000 -0.643 0.000 0.832 165 A HN 0.668 nan 8.150 nan 0.000 0.443 166 S N -0.522 115.001 115.700 -0.295 0.000 2.447 166 S HA -0.095 4.371 4.470 -0.007 0.000 0.233 166 S C 1.793 176.303 174.600 -0.149 0.000 1.006 166 S CA 1.370 59.433 58.200 -0.229 0.000 0.957 166 S CB -0.261 62.845 63.200 -0.157 0.000 0.773 166 S HN 0.565 nan 8.310 nan 0.000 0.507 167 K N 0.649 120.984 120.400 -0.110 0.000 2.062 167 K HA -0.056 4.260 4.320 -0.007 0.000 0.205 167 K C 2.573 179.096 176.600 -0.129 0.000 1.051 167 K CA 1.566 57.800 56.287 -0.088 0.000 0.941 167 K CB -0.521 31.945 32.500 -0.058 0.000 0.719 167 K HN 0.561 nan 8.250 nan 0.000 0.440 168 T N -0.127 114.350 114.554 -0.129 0.000 2.951 168 T HA -0.020 4.326 4.350 -0.007 0.000 0.268 168 T C 1.847 176.443 174.700 -0.174 0.000 1.073 168 T CA 1.099 63.095 62.100 -0.172 0.000 1.134 168 T CB -0.049 68.832 68.868 0.022 0.000 0.884 168 T HN 0.201 nan 8.240 nan 0.000 0.479 169 A N 1.392 124.118 122.820 -0.158 0.000 1.858 169 A HA 0.121 4.437 4.320 -0.007 0.000 0.216 169 A C 2.264 179.814 177.584 -0.058 0.000 1.190 169 A CA 1.636 53.597 52.037 -0.127 0.000 0.617 169 A CB -1.039 17.849 19.000 -0.187 0.000 0.827 169 A HN 0.523 nan 8.150 nan 0.000 0.443 170 L N -0.581 120.600 121.223 -0.071 0.000 2.093 170 L HA -0.072 4.264 4.340 -0.007 0.000 0.208 170 L C 2.219 179.104 176.870 0.026 0.000 1.085 170 L CA 1.817 56.658 54.840 0.003 0.000 0.755 170 L CB -0.633 41.397 42.059 -0.048 0.000 0.904 170 L HN 0.437 nan 8.230 nan 0.000 0.435 171 L N -1.265 119.910 121.223 -0.081 0.000 1.994 171 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 171 L C 2.328 179.130 176.870 -0.113 0.000 1.071 171 L CA 2.031 56.791 54.840 -0.134 0.000 0.745 171 L CB -1.301 40.584 42.059 -0.291 0.000 0.892 171 L HN 0.049 nan 8.230 nan 0.000 0.431 172 V N -0.182 119.644 119.914 -0.147 0.000 2.343 172 V HA -0.295 3.821 4.120 -0.007 0.000 0.247 172 V C 2.417 178.539 176.094 0.048 0.000 1.051 172 V CA 2.121 64.384 62.300 -0.062 0.000 1.036 172 V CB -0.947 30.843 31.823 -0.055 0.000 0.654 172 V HN 0.591 nan 8.190 nan 0.000 0.451 173 F N 0.529 120.445 119.950 -0.057 0.000 2.069 173 F HA -0.243 4.280 4.527 -0.008 0.000 0.298 173 F C 2.489 178.317 175.800 0.047 0.000 1.113 173 F CA 1.839 59.817 58.000 -0.037 0.000 1.214 173 F CB -0.894 38.043 39.000 -0.106 0.000 0.978 173 F HN 0.144 nan 8.300 nan 0.000 0.474 174 C N 0.814 120.094 119.300 -0.033 0.000 2.401 174 C HA -0.218 4.238 4.460 -0.007 0.000 0.276 174 C C 2.729 177.693 174.990 -0.043 0.000 1.233 174 C CA 1.627 60.618 59.018 -0.045 0.000 1.753 174 C CB -1.277 26.501 27.740 0.063 0.000 2.029 174 C HN 0.564 nan 8.230 nan 0.000 0.478 175 E N 0.161 120.347 120.200 -0.022 0.000 2.077 175 E HA -0.238 4.108 4.350 -0.007 0.000 0.193 175 E C 2.081 178.693 176.600 0.021 0.000 0.989 175 E CA 1.325 57.728 56.400 0.005 0.000 0.800 175 E CB -0.184 29.534 29.700 0.030 0.000 0.746 175 E HN 0.564 nan 8.360 nan 0.000 0.452 176 E N 0.480 120.687 120.200 0.013 0.000 2.031 176 E HA -0.195 4.151 4.350 -0.007 0.000 0.193 176 E C 1.669 178.372 176.600 0.172 0.000 0.994 176 E CA 0.980 57.438 56.400 0.098 0.000 0.800 176 E CB -0.311 29.387 29.700 -0.003 0.000 0.752 176 E HN 0.168 nan 8.360 nan 0.000 0.447 177 F N 0.708 120.468 119.950 -0.317 0.000 2.095 177 F HA -0.135 4.388 4.527 -0.008 0.000 0.298 177 F C 1.999 177.638 175.800 -0.268 0.000 1.104 177 F CA 1.515 59.232 58.000 -0.472 0.000 1.232 177 F CB -0.391 38.050 39.000 -0.932 0.000 0.987 177 F HN 0.068 nan 8.300 nan 0.000 0.475 178 I N -0.252 120.217 120.570 -0.168 0.000 2.226 178 I HA -0.244 3.921 4.170 -0.007 0.000 0.245 178 I C 2.707 178.715 176.117 -0.181 0.000 1.100 178 I CA 1.425 62.608 61.300 -0.195 0.000 1.374 178 I CB -1.330 36.629 38.000 -0.068 0.000 1.057 178 I HN 0.268 nan 8.210 nan 0.000 0.413 179 G N -0.336 108.408 108.800 -0.095 0.000 2.448 179 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.219 179 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.219 179 G C 0.929 175.642 174.900 -0.311 0.000 1.127 179 G CA 0.776 45.784 45.100 -0.153 0.000 0.766 179 G HN 0.484 nan 8.290 nan 0.000 0.552 180 H N -1.293 117.647 119.070 -0.216 0.000 2.486 180 H HA 0.431 4.983 4.556 -0.007 0.000 0.284 180 H C 1.555 176.657 175.328 -0.376 0.000 1.103 180 H CA 0.053 55.948 56.048 -0.255 0.000 1.089 180 H CB 0.597 30.227 29.762 -0.221 0.000 1.603 180 H HN 0.340 nan 8.280 nan 0.000 0.557 181 G N -0.374 108.237 108.800 -0.315 0.000 2.211 181 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.201 181 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.201 181 G C 0.855 175.439 174.900 -0.528 0.000 0.997 181 G CA -0.338 44.561 45.100 -0.335 0.000 0.652 181 G HN 0.706 nan 8.290 nan 0.000 0.500 182 G N 0.010 108.210 108.800 -1.000 0.000 2.305 182 G HA2 0.434 4.390 3.960 -0.007 0.000 0.243 182 G HA3 0.434 4.390 3.960 -0.007 0.000 0.243 182 G C 0.623 175.000 174.900 -0.872 0.000 1.288 182 G CA 0.895 44.829 45.100 -1.943 0.000 0.901 182 G HN 0.331 nan 8.290 nan 0.000 0.516 183 K N 0.564 120.742 120.400 -0.369 0.000 2.344 183 K HA 0.412 4.728 4.320 -0.007 0.000 0.200 183 K C 0.492 177.197 176.600 0.175 0.000 1.132 183 K CA 0.223 56.513 56.287 0.006 0.000 0.935 183 K CB 0.338 32.875 32.500 0.062 0.000 1.089 183 K HN 0.394 nan 8.250 nan 0.000 0.496 184 L N 0.965 122.338 121.223 0.250 0.000 2.506 184 L HA 0.414 4.750 4.340 -0.007 0.000 0.257 184 L C -1.676 175.331 176.870 0.227 0.000 0.964 184 L CA -0.910 53.957 54.840 0.045 0.000 0.836 184 L CB 1.880 43.761 42.059 -0.296 0.000 1.384 184 L HN -0.076 nan 8.230 nan 0.000 0.410 185 I N 2.225 122.831 120.570 0.060 0.000 2.378 185 I HA 0.258 4.424 4.170 -0.007 0.000 0.291 185 I C -0.368 175.728 176.117 -0.035 0.000 0.992 185 I CA -0.396 60.962 61.300 0.095 0.000 1.154 185 I CB 1.481 39.543 38.000 0.104 0.000 1.315 185 I HN 0.492 nan 8.210 nan 0.000 0.448 186 D N 4.723 125.110 120.400 -0.021 0.000 2.256 186 D HA 0.255 4.891 4.640 -0.007 0.000 0.250 186 D C 0.211 176.389 176.300 -0.203 0.000 1.093 186 D CA -0.135 53.794 54.000 -0.119 0.000 0.882 186 D CB 1.281 42.056 40.800 -0.042 0.000 1.185 186 D HN 0.534 nan 8.370 nan 0.000 0.437 187 C N 2.418 121.564 119.300 -0.257 0.000 3.336 187 C HA 0.216 4.672 4.460 -0.007 0.000 0.291 187 C C 1.295 176.077 174.990 -0.347 0.000 1.363 187 C CA -0.159 58.698 59.018 -0.268 0.000 1.737 187 C CB -1.502 26.111 27.740 -0.211 0.000 2.274 187 C HN 0.844 nan 8.230 nan 0.000 0.663 188 Q N -0.037 119.520 119.800 -0.405 0.000 1.988 188 Q HA -0.277 4.058 4.340 -0.007 0.000 0.203 188 Q C 0.043 175.865 176.000 -0.298 0.000 2.861 188 Q CA 2.119 57.649 55.803 -0.454 0.000 0.386 188 Q CB -1.293 26.947 28.738 -0.830 0.000 0.694 188 Q HN 0.413 nan 8.270 nan 0.000 0.429 189 V N 1.056 120.781 119.914 -0.315 0.000 2.444 189 V HA 0.386 4.502 4.120 -0.007 0.000 0.294 189 V C -0.178 175.789 176.094 -0.211 0.000 1.022 189 V CA -0.762 61.392 62.300 -0.243 0.000 0.850 189 V CB 1.660 33.308 31.823 -0.292 0.000 0.992 189 V HN 0.371 nan 8.190 nan 0.000 0.426 190 L N 5.276 126.406 121.223 -0.156 0.000 2.506 190 L HA 0.272 4.608 4.340 -0.007 0.000 0.281 190 L C -0.111 176.690 176.870 -0.115 0.000 1.228 190 L CA 0.897 55.663 54.840 -0.123 0.000 0.850 190 L CB 0.696 42.703 42.059 -0.086 0.000 1.110 190 L HN 1.127 nan 8.230 nan 0.000 0.496 191 N N 0.911 119.556 118.700 -0.092 0.000 2.367 191 N HA 0.204 4.940 4.740 -0.007 0.000 0.278 191 N C 0.178 175.672 175.510 -0.027 0.000 1.117 191 N CA -0.675 52.334 53.050 -0.067 0.000 0.867 191 N CB 0.782 39.224 38.487 -0.075 0.000 1.649 191 N HN 0.409 nan 8.380 nan 0.000 0.479 192 D N 0.202 120.594 120.400 -0.014 0.000 2.558 192 D HA -0.362 4.274 4.640 -0.007 0.000 0.190 192 D C 1.040 177.377 176.300 0.063 0.000 1.047 192 D CA 2.196 56.202 54.000 0.009 0.000 0.880 192 D CB -0.329 40.472 40.800 0.000 0.000 0.926 192 D HN 0.823 nan 8.370 nan 0.000 0.465 193 H N -0.615 118.424 119.070 -0.051 0.000 2.293 193 H HA -0.108 4.442 4.556 -0.009 0.000 0.300 193 H C 2.167 177.467 175.328 -0.046 0.000 1.082 193 H CA 1.754 57.773 56.048 -0.047 0.000 1.308 193 H CB 0.099 29.830 29.762 -0.052 0.000 1.375 193 H HN 0.046 nan 8.280 nan 0.000 0.495 194 T N -0.309 114.195 114.554 -0.082 0.000 2.833 194 T HA -0.125 4.221 4.350 -0.007 0.000 0.269 194 T C 2.005 176.655 174.700 -0.083 0.000 1.054 194 T CA 1.121 63.123 62.100 -0.163 0.000 1.135 194 T CB -0.461 68.317 68.868 -0.150 0.000 0.869 194 T HN 0.515 nan 8.240 nan 0.000 0.466 195 A N 0.965 123.761 122.820 -0.041 0.000 1.930 195 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 195 A C 2.606 180.182 177.584 -0.012 0.000 1.175 195 A CA 2.130 54.152 52.037 -0.025 0.000 0.627 195 A CB -0.904 18.082 19.000 -0.023 0.000 0.815 195 A HN 0.698 nan 8.150 nan 0.000 0.443 196 S N -0.236 115.473 115.700 0.014 0.000 2.447 196 S HA 0.018 4.484 4.470 -0.007 0.000 0.233 196 S C 1.561 176.195 174.600 0.056 0.000 1.006 196 S CA 1.139 59.355 58.200 0.028 0.000 0.957 196 S CB -0.529 62.720 63.200 0.082 0.000 0.773 196 S HN 0.429 nan 8.310 nan 0.000 0.507 197 L N 0.916 122.156 121.223 0.029 0.000 2.599 197 L HA 0.285 4.620 4.340 -0.007 0.000 0.230 197 L C 1.814 178.724 176.870 0.067 0.000 1.141 197 L CA 0.464 55.325 54.840 0.035 0.000 0.877 197 L CB -0.436 41.574 42.059 -0.082 0.000 1.009 197 L HN 0.651 nan 8.230 nan 0.000 0.447 198 G N -0.443 108.387 108.800 0.050 0.000 2.163 198 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.213 198 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.213 198 G C 0.349 175.281 174.900 0.054 0.000 0.991 198 G CA -0.115 45.027 45.100 0.069 0.000 0.653 198 G HN 0.442 nan 8.290 nan 0.000 0.518 199 A N -0.630 122.195 122.820 0.008 0.000 2.386 199 A HA 0.779 5.095 4.320 -0.007 0.000 0.248 199 A C 1.052 178.640 177.584 0.006 0.000 1.082 199 A CA 0.719 52.747 52.037 -0.014 0.000 0.789 199 A CB 0.329 19.290 19.000 -0.066 0.000 1.025 199 A HN 2.089 nan 8.150 nan 0.000 0.490 200 C N -0.351 118.956 119.300 0.012 0.000 3.340 200 C HA 0.856 5.312 4.460 -0.007 0.000 0.333 200 C C -0.698 174.306 174.990 0.023 0.000 1.464 200 C CA -0.849 58.193 59.018 0.039 0.000 1.337 200 C CB 0.662 28.468 27.740 0.109 0.000 1.740 200 C HN 0.876 nan 8.230 nan 0.000 0.450 201 E N 0.648 120.874 120.200 0.044 0.000 2.183 201 E HA 0.702 5.048 4.350 -0.007 0.000 0.271 201 E C -0.897 175.759 176.600 0.094 0.000 0.919 201 E CA -0.385 56.039 56.400 0.040 0.000 0.781 201 E CB 1.877 31.588 29.700 0.018 0.000 1.140 201 E HN 0.635 nan 8.360 nan 0.000 0.402 202 I N -0.643 119.995 120.570 0.113 0.000 3.002 202 I HA 0.583 4.749 4.170 -0.007 0.000 0.310 202 I C -2.857 173.347 176.117 0.145 0.000 1.087 202 I CA -3.227 58.178 61.300 0.175 0.000 1.017 202 I CB 0.937 39.118 38.000 0.302 0.000 1.226 202 I HN 0.186 nan 8.210 nan 0.000 0.443 203 P HA 0.232 nan 4.420 nan 0.000 0.271 203 P C 0.427 177.812 177.300 0.143 0.000 1.216 203 P CA -0.346 62.821 63.100 0.111 0.000 0.776 203 P CB 0.688 32.440 31.700 0.087 0.000 0.881 204 R N 4.291 124.866 120.500 0.126 0.000 2.103 204 R HA -0.230 4.106 4.340 -0.007 0.000 0.242 204 R C 2.038 178.432 176.300 0.157 0.000 1.142 204 R CA 2.067 58.267 56.100 0.166 0.000 0.960 204 R CB -0.230 30.143 30.300 0.122 0.000 0.858 204 R HN 0.467 nan 8.270 nan 0.000 0.439 205 R N -0.130 120.423 120.500 0.088 0.000 2.120 205 R HA -0.110 4.226 4.340 -0.007 0.000 0.234 205 R C 1.408 177.712 176.300 0.007 0.000 1.123 205 R CA 1.849 57.974 56.100 0.042 0.000 0.975 205 R CB -0.427 29.885 30.300 0.020 0.000 0.866 205 R HN 0.228 nan 8.270 nan 0.000 0.446 206 D N 0.211 120.629 120.400 0.029 0.000 2.097 206 D HA -0.168 4.468 4.640 -0.007 0.000 0.197 206 D C 1.700 177.971 176.300 -0.048 0.000 0.984 206 D CA 1.196 55.155 54.000 -0.068 0.000 0.826 206 D CB -0.350 40.478 40.800 0.048 0.000 0.973 206 D HN 0.244 nan 8.370 nan 0.000 0.460 207 Y N 1.984 122.352 120.300 0.112 0.000 2.128 207 Y HA -0.192 4.354 4.550 -0.006 0.000 0.284 207 Y C 2.278 178.268 175.900 0.150 0.000 1.154 207 Y CA 1.317 59.552 58.100 0.224 0.000 1.149 207 Y CB -0.647 37.906 38.460 0.155 0.000 0.976 207 Y HN -0.105 nan 8.280 nan 0.000 0.505 208 L N 0.104 121.266 121.223 -0.102 0.000 2.042 208 L HA -0.302 4.034 4.340 -0.007 0.000 0.210 208 L C 2.350 179.118 176.870 -0.171 0.000 1.076 208 L CA 1.697 56.434 54.840 -0.172 0.000 0.749 208 L CB -0.821 41.226 42.059 -0.020 0.000 0.893 208 L HN 0.263 nan 8.230 nan 0.000 0.432 209 N N -0.393 118.212 118.700 -0.159 0.000 2.036 209 N HA -0.238 4.498 4.740 -0.007 0.000 0.195 209 N C 1.790 177.211 175.510 -0.148 0.000 1.037 209 N CA 1.760 54.699 53.050 -0.185 0.000 0.855 209 N CB -0.417 37.892 38.487 -0.297 0.000 1.033 209 N HN 0.331 nan 8.380 nan 0.000 0.423 210 Y N 0.570 120.838 120.300 -0.052 0.000 2.145 210 Y HA -0.111 4.434 4.550 -0.008 0.000 0.286 210 Y C 2.465 178.308 175.900 -0.096 0.000 1.145 210 Y CA 0.475 58.559 58.100 -0.026 0.000 1.148 210 Y CB -0.313 38.157 38.460 0.017 0.000 0.981 210 Y HN 0.096 nan 8.280 nan 0.000 0.507 211 L N 0.659 121.818 121.223 -0.107 0.000 1.997 211 L HA -0.359 3.977 4.340 -0.007 0.000 0.216 211 L C 1.454 178.309 176.870 -0.026 0.000 1.074 211 L CA 2.256 57.002 54.840 -0.157 0.000 0.763 211 L CB -0.598 41.238 42.059 -0.372 0.000 0.890 211 L HN 0.410 nan 8.230 nan 0.000 0.434 212 N N -1.282 117.397 118.700 -0.034 0.000 2.443 212 N HA -0.220 4.516 4.740 -0.007 0.000 0.184 212 N C 1.663 177.193 175.510 0.033 0.000 1.037 212 N CA 0.534 53.586 53.050 0.003 0.000 0.896 212 N CB 0.114 38.595 38.487 -0.011 0.000 0.959 212 N HN 0.336 nan 8.380 nan 0.000 0.442 213 Q N 0.253 120.085 119.800 0.054 0.000 2.200 213 Q HA 0.201 4.537 4.340 -0.007 0.000 0.197 213 Q C 1.702 177.759 176.000 0.094 0.000 0.953 213 Q CA 1.021 56.871 55.803 0.079 0.000 0.851 213 Q CB 0.186 28.992 28.738 0.114 0.000 0.938 213 Q HN 0.308 nan 8.270 nan 0.000 0.488 214 M N 0.122 119.790 119.600 0.113 0.000 2.349 214 M HA -0.048 4.428 4.480 -0.007 0.000 0.266 214 M C 1.649 178.022 176.300 0.122 0.000 1.076 214 M CA 1.010 56.383 55.300 0.121 0.000 1.126 214 M CB 0.002 32.688 32.600 0.144 0.000 1.392 214 M HN 0.103 nan 8.290 nan 0.000 0.440 215 R N 0.523 121.089 120.500 0.110 0.000 2.241 215 R HA -0.065 4.271 4.340 -0.007 0.000 0.224 215 R C 1.443 177.810 176.300 0.111 0.000 1.101 215 R CA 1.055 57.228 56.100 0.122 0.000 0.995 215 R CB -0.698 29.666 30.300 0.107 0.000 0.870 215 R HN 0.371 nan 8.270 nan 0.000 0.463 216 L N 0.782 122.060 121.223 0.092 0.000 2.249 216 L HA 0.197 4.533 4.340 -0.007 0.000 0.207 216 L C 1.549 178.466 176.870 0.078 0.000 1.090 216 L CA 0.194 55.081 54.840 0.079 0.000 0.802 216 L CB -0.527 41.570 42.059 0.063 0.000 0.947 216 L HN 0.269 nan 8.230 nan 0.000 0.453 217 G N 0.525 109.373 108.800 0.080 0.000 2.732 217 G HA2 0.212 4.167 3.960 -0.007 0.000 0.244 217 G HA3 0.212 4.167 3.960 -0.007 0.000 0.244 217 G C -0.362 174.581 174.900 0.073 0.000 1.226 217 G CA -0.106 45.032 45.100 0.065 0.000 0.860 217 G HN 0.162 nan 8.290 nan 0.000 0.583 218 R N -0.881 119.646 120.500 0.045 0.000 2.668 218 R HA 0.513 4.849 4.340 -0.007 0.000 0.272 218 R C -0.663 175.638 176.300 0.001 0.000 1.019 218 R CA -0.711 55.421 56.100 0.053 0.000 0.894 218 R CB 1.571 31.905 30.300 0.057 0.000 1.228 218 R HN 0.439 nan 8.270 nan 0.000 0.460 219 L N 2.421 123.645 121.223 0.001 0.000 2.335 219 L HA 0.641 4.977 4.340 -0.007 0.000 0.268 219 L C -1.954 174.905 176.870 -0.018 0.000 1.016 219 L CA -2.345 52.425 54.840 -0.117 0.000 0.805 219 L CB 1.367 43.236 42.059 -0.318 0.000 1.311 219 L HN 0.453 nan 8.230 nan 0.000 0.456 220 P HA -0.040 nan 4.420 nan 0.000 0.265 220 P C 0.239 177.600 177.300 0.102 0.000 1.187 220 P CA 0.125 63.270 63.100 0.074 0.000 0.766 220 P CB 0.358 32.135 31.700 0.128 0.000 0.820 221 N N 3.042 121.798 118.700 0.095 0.000 2.258 221 N HA -0.191 4.545 4.740 -0.007 0.000 0.187 221 N C 0.690 176.275 175.510 0.124 0.000 1.012 221 N CA 1.331 54.446 53.050 0.108 0.000 0.870 221 N CB -0.116 38.419 38.487 0.081 0.000 0.977 221 N HN 0.460 nan 8.380 nan 0.000 0.434 222 N N -0.525 118.235 118.700 0.100 0.000 2.234 222 N HA -0.064 4.672 4.740 -0.007 0.000 0.227 222 N C 1.127 176.654 175.510 0.028 0.000 1.151 222 N CA -0.453 52.645 53.050 0.079 0.000 0.865 222 N CB -1.103 37.413 38.487 0.048 0.000 1.066 222 N HN 0.070 nan 8.380 nan 0.000 0.515 223 F N 0.777 120.630 119.950 -0.162 0.000 2.120 223 F HA -0.078 4.445 4.527 -0.007 0.000 0.300 223 F C 0.773 176.305 175.800 -0.447 0.000 1.095 223 F CA 1.623 59.366 58.000 -0.428 0.000 1.249 223 F CB -0.058 38.552 39.000 -0.651 0.000 0.995 223 F HN 0.078 nan 8.300 nan 0.000 0.480 224 W N 0.300 121.546 121.300 -0.091 0.000 3.290 224 W HA 0.260 4.915 4.660 -0.008 0.000 0.287 224 W C 0.655 177.142 176.519 -0.053 0.000 1.288 224 W CA 0.272 57.511 57.345 -0.176 0.000 1.725 224 W CB -0.905 28.395 29.460 -0.267 0.000 1.103 224 W HN -0.180 nan 8.180 nan 0.000 0.670 225 V N 1.204 121.200 119.914 0.136 0.000 2.901 225 V HA 0.103 4.219 4.120 -0.007 0.000 0.307 225 V C -1.509 174.665 176.094 0.133 0.000 1.084 225 V CA -2.211 60.165 62.300 0.126 0.000 1.184 225 V CB -0.223 31.645 31.823 0.074 0.000 0.941 225 V HN -0.166 nan 8.190 nan 0.000 0.493 226 P HA 0.243 nan 4.420 nan 0.000 0.264 226 P C -0.476 176.976 177.300 0.254 0.000 1.193 226 P CA 0.259 63.514 63.100 0.259 0.000 0.763 226 P CB 0.370 32.201 31.700 0.219 0.000 0.810 227 R N 1.436 122.130 120.500 0.323 0.000 2.774 227 R HA 0.439 4.775 4.340 -0.007 0.000 0.279 227 R C -1.675 174.684 176.300 0.097 0.000 1.022 227 R CA -0.893 55.349 56.100 0.237 0.000 0.855 227 R CB 0.033 30.377 30.300 0.072 0.000 1.279 227 R HN 0.410 nan 8.270 nan 0.000 0.485 228 C N 1.691 121.015 119.300 0.041 0.000 2.388 228 C HA 0.493 4.949 4.460 -0.007 0.000 0.362 228 C C 1.440 176.431 174.990 0.001 0.000 1.266 228 C CA -0.591 58.397 59.018 -0.050 0.000 2.028 228 C CB -0.392 27.335 27.740 -0.021 0.000 2.440 228 C HN 0.736 nan 8.230 nan 0.000 0.547 229 L N 3.562 124.808 121.223 0.038 0.000 2.537 229 L HA 0.407 4.743 4.340 -0.007 0.000 0.224 229 L C -0.083 176.916 176.870 0.215 0.000 1.065 229 L CA 0.327 55.221 54.840 0.089 0.000 0.860 229 L CB -0.003 42.107 42.059 0.086 0.000 1.086 229 L HN 0.628 nan 8.230 nan 0.000 0.482 230 F N -0.164 119.809 119.950 0.039 0.000 2.623 230 F HA 0.431 4.955 4.527 -0.005 0.000 0.323 230 F C -0.985 174.850 175.800 0.057 0.000 1.158 230 F CA -0.565 57.473 58.000 0.063 0.000 1.030 230 F CB 1.599 40.675 39.000 0.128 0.000 1.280 230 F HN -0.354 nan 8.300 nan 0.000 0.474 231 S N 7.583 122.926 115.700 -0.596 0.000 2.472 231 S HA 0.574 5.040 4.470 -0.007 0.000 0.303 231 S C -2.356 171.839 174.600 -0.675 0.000 1.099 231 S CA -1.124 56.819 58.200 -0.428 0.000 1.077 231 S CB 1.764 64.813 63.200 -0.251 0.000 1.031 231 S HN 0.547 nan 8.310 nan 0.000 0.487 232 P HA 0.162 nan 4.420 nan 0.000 0.291 232 P C -0.516 176.652 177.300 -0.221 0.000 1.287 232 P CA -0.183 62.791 63.100 -0.209 0.000 0.767 232 P CB 0.464 32.145 31.700 -0.030 0.000 1.290 233 Q N 0.000 119.710 119.800 -0.150 0.000 2.315 233 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 233 Q CA 0.000 55.727 55.803 -0.128 0.000 1.022 233 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481