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 2iy4_1_S DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIHWYMR GHNFFTLHEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYQQ GIELTDKEGD NVTNDMLIAF KASIDKHIWM FKAFLGKAPL DATA SEQUENCE E 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.603 174.600 0.005 0.000 1.055 6 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 6 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 7 V N 1.396 121.314 119.914 0.007 0.000 2.667 7 V HA -0.062 4.058 4.120 -0.001 0.000 0.252 7 V C 2.279 178.391 176.094 0.030 0.000 1.065 7 V CA 2.405 64.714 62.300 0.015 0.000 1.083 7 V CB -0.228 31.603 31.823 0.013 0.000 0.692 7 V HN 0.648 nan 8.190 nan 0.000 0.468 8 D N -0.864 119.553 120.400 0.029 0.000 2.149 8 D HA -0.112 4.528 4.640 -0.001 0.000 0.201 8 D C 2.235 178.583 176.300 0.079 0.000 0.972 8 D CA 1.379 55.409 54.000 0.050 0.000 0.835 8 D CB 0.040 40.859 40.800 0.032 0.000 0.966 8 D HN 0.333 nan 8.370 nan 0.000 0.476 9 T N 0.225 114.806 114.554 0.046 0.000 2.652 9 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 9 T C 1.817 176.579 174.700 0.103 0.000 1.039 9 T CA 1.327 63.464 62.100 0.060 0.000 1.153 9 T CB -0.128 68.747 68.868 0.011 0.000 0.863 9 T HN 0.174 nan 8.240 nan 0.000 0.428 10 K N 0.812 121.243 120.400 0.052 0.000 2.020 10 K HA -0.172 4.148 4.320 -0.001 0.000 0.212 10 K C 2.435 179.053 176.600 0.029 0.000 1.050 10 K CA 1.747 58.048 56.287 0.024 0.000 0.929 10 K CB -0.188 32.309 32.500 -0.006 0.000 0.714 10 K HN 0.451 nan 8.250 nan 0.000 0.443 11 E N -0.135 120.100 120.200 0.059 0.000 2.150 11 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 11 E C 1.784 178.464 176.600 0.133 0.000 0.985 11 E CA 0.841 57.288 56.400 0.078 0.000 0.814 11 E CB -0.120 29.635 29.700 0.091 0.000 0.752 11 E HN 0.236 nan 8.360 nan 0.000 0.466 12 F N 1.017 120.989 119.950 0.037 0.000 2.102 12 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 12 F C 1.865 177.713 175.800 0.081 0.000 1.105 12 F CA 0.982 59.017 58.000 0.057 0.000 1.239 12 F CB -0.098 38.907 39.000 0.009 0.000 0.991 12 F HN -0.022 nan 8.300 nan 0.000 0.474 13 L N 1.009 122.288 121.223 0.093 0.000 2.012 13 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 13 L C 2.255 179.072 176.870 -0.087 0.000 1.073 13 L CA 1.730 56.565 54.840 -0.008 0.000 0.748 13 L CB -1.750 40.344 42.059 0.058 0.000 0.891 13 L HN 0.215 nan 8.230 nan 0.000 0.431 14 N N -1.382 117.268 118.700 -0.083 0.000 2.223 14 N HA -0.234 4.505 4.740 -0.001 0.000 0.185 14 N C 2.022 177.581 175.510 0.082 0.000 1.016 14 N CA 1.043 53.999 53.050 -0.157 0.000 0.863 14 N CB -0.214 37.997 38.487 -0.461 0.000 0.983 14 N HN 0.479 nan 8.380 nan 0.000 0.429 15 H N -0.087 118.984 119.070 0.003 0.000 2.421 15 H HA -0.028 4.527 4.556 -0.001 0.000 0.298 15 H C 0.998 176.279 175.328 -0.079 0.000 1.087 15 H CA 1.164 57.230 56.048 0.029 0.000 1.330 15 H CB 0.502 30.216 29.762 -0.081 0.000 1.388 15 H HN 0.255 nan 8.280 nan 0.000 0.526 16 Q N 0.280 119.945 119.800 -0.225 0.000 2.245 16 Q HA -0.036 4.303 4.340 -0.001 0.000 0.201 16 Q C 2.706 178.634 176.000 -0.121 0.000 0.955 16 Q CA 0.473 56.156 55.803 -0.201 0.000 0.870 16 Q CB -0.253 28.343 28.738 -0.238 0.000 0.945 16 Q HN 0.344 nan 8.270 nan 0.000 0.461 17 V N 1.498 121.363 119.914 -0.081 0.000 2.287 17 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 17 V C 2.393 178.344 176.094 -0.239 0.000 1.053 17 V CA 1.929 64.177 62.300 -0.087 0.000 1.027 17 V CB -1.144 30.698 31.823 0.032 0.000 0.646 17 V HN 0.324 nan 8.190 nan 0.000 0.447 18 A N 0.352 123.124 122.820 -0.081 0.000 1.865 18 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 18 A C 2.085 179.507 177.584 -0.269 0.000 1.191 18 A CA 2.197 54.148 52.037 -0.144 0.000 0.623 18 A CB -0.836 18.163 19.000 -0.001 0.000 0.826 18 A HN 0.570 nan 8.150 nan 0.000 0.444 19 N N -0.123 118.411 118.700 -0.277 0.000 2.037 19 N HA -0.155 4.584 4.740 -0.001 0.000 0.196 19 N C 1.384 176.812 175.510 -0.137 0.000 1.034 19 N CA 1.494 54.416 53.050 -0.213 0.000 0.861 19 N CB -0.515 37.855 38.487 -0.195 0.000 1.039 19 N HN 0.298 nan 8.380 nan 0.000 0.427 20 L N 1.345 122.491 121.223 -0.128 0.000 2.291 20 L HA 0.041 4.381 4.340 -0.001 0.000 0.214 20 L C 1.743 178.516 176.870 -0.162 0.000 1.120 20 L CA 1.098 55.907 54.840 -0.053 0.000 0.799 20 L CB -0.934 41.110 42.059 -0.024 0.000 0.925 20 L HN 0.243 nan 8.230 nan 0.000 0.446 21 N N -0.880 117.618 118.700 -0.337 0.000 2.300 21 N HA -0.058 4.681 4.740 -0.001 0.000 0.179 21 N C 1.802 177.198 175.510 -0.191 0.000 1.016 21 N CA 0.867 53.676 53.050 -0.403 0.000 0.876 21 N CB 0.431 38.313 38.487 -1.007 0.000 0.979 21 N HN 0.165 nan 8.380 nan 0.000 0.432 22 V N 0.961 120.794 119.914 -0.136 0.000 2.548 22 V HA -0.139 3.980 4.120 -0.001 0.000 0.249 22 V C 1.947 178.047 176.094 0.010 0.000 1.055 22 V CA 0.969 63.250 62.300 -0.032 0.000 1.065 22 V CB -0.554 31.255 31.823 -0.023 0.000 0.681 22 V HN 0.152 nan 8.190 nan 0.000 0.462 23 F N 2.278 122.104 119.950 -0.207 0.000 2.128 23 F HA -0.147 4.379 4.527 -0.001 0.000 0.295 23 F C 2.678 178.327 175.800 -0.253 0.000 1.100 23 F CA 1.996 59.842 58.000 -0.256 0.000 1.260 23 F CB -0.954 37.842 39.000 -0.340 0.000 1.009 23 F HN 0.325 nan 8.300 nan 0.000 0.476 24 T N -1.961 112.381 114.554 -0.352 0.000 2.788 24 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 24 T C 2.128 176.691 174.700 -0.228 0.000 1.044 24 T CA 1.541 63.378 62.100 -0.439 0.000 1.139 24 T CB -1.298 67.256 68.868 -0.524 0.000 0.867 24 T HN 0.117 nan 8.240 nan 0.000 0.454 25 V N 1.824 121.663 119.914 -0.125 0.000 2.427 25 V HA -0.093 4.026 4.120 -0.001 0.000 0.248 25 V C 2.816 178.845 176.094 -0.107 0.000 1.051 25 V CA 1.865 64.134 62.300 -0.051 0.000 1.048 25 V CB -0.668 31.182 31.823 0.046 0.000 0.666 25 V HN 0.541 nan 8.190 nan 0.000 0.456 26 K N 0.170 120.503 120.400 -0.111 0.000 2.057 26 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 26 K C 2.095 178.570 176.600 -0.209 0.000 1.049 26 K CA 1.647 57.877 56.287 -0.096 0.000 0.931 26 K CB -0.226 32.272 32.500 -0.004 0.000 0.714 26 K HN 0.428 nan 8.250 nan 0.000 0.440 27 I N 0.640 120.975 120.570 -0.390 0.000 2.163 27 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 27 I C 2.341 178.227 176.117 -0.385 0.000 1.085 27 I CA 1.217 62.251 61.300 -0.444 0.000 1.347 27 I CB -0.506 37.140 38.000 -0.589 0.000 1.044 27 I HN 0.280 nan 8.210 nan 0.000 0.408 28 H N 0.494 119.219 119.070 -0.575 0.000 2.352 28 H HA -0.237 4.319 4.556 -0.001 0.000 0.299 28 H C 2.149 176.861 175.328 -1.027 0.000 1.097 28 H CA 1.764 57.159 56.048 -1.088 0.000 1.311 28 H CB -0.472 28.431 29.762 -1.433 0.000 1.377 28 H HN 0.437 nan 8.280 nan 0.000 0.504 29 Q N 0.299 119.890 119.800 -0.348 0.000 2.061 29 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 29 Q C 2.266 178.329 176.000 0.105 0.000 0.984 29 Q CA 1.829 57.660 55.803 0.046 0.000 0.846 29 Q CB -0.155 28.653 28.738 0.117 0.000 0.902 29 Q HN 0.439 nan 8.270 nan 0.000 0.421 30 I N -0.227 120.330 120.570 -0.022 0.000 2.202 30 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 30 I C 2.422 178.548 176.117 0.015 0.000 1.091 30 I CA 1.387 62.692 61.300 0.008 0.000 1.368 30 I CB -0.399 37.566 38.000 -0.058 0.000 1.058 30 I HN 0.368 nan 8.210 nan 0.000 0.410 31 H N 0.196 119.145 119.070 -0.201 0.000 2.390 31 H HA -0.246 4.309 4.556 -0.001 0.000 0.298 31 H C 1.792 177.134 175.328 0.024 0.000 1.106 31 H CA 2.080 58.001 56.048 -0.212 0.000 1.297 31 H CB -0.035 29.477 29.762 -0.417 0.000 1.375 31 H HN 0.304 nan 8.280 nan 0.000 0.509 32 W N -0.838 120.400 121.300 -0.103 0.000 2.494 32 W HA 0.008 4.668 4.660 -0.001 0.000 0.286 32 W C 1.454 177.730 176.519 -0.406 0.000 1.218 32 W CA 0.549 57.708 57.345 -0.309 0.000 1.313 32 W CB -1.019 28.197 29.460 -0.406 0.000 1.105 32 W HN 0.277 nan 8.180 nan 0.000 0.561 33 Y N 0.224 120.525 120.300 0.002 0.000 2.478 33 Y HA 0.123 4.672 4.550 -0.001 0.000 0.261 33 Y C 1.517 177.333 175.900 -0.141 0.000 1.127 33 Y CA -0.141 57.803 58.100 -0.259 0.000 1.288 33 Y CB -0.579 37.369 38.460 -0.853 0.000 1.084 33 Y HN -0.255 nan 8.280 nan 0.000 0.530 34 M N 0.724 120.402 119.600 0.129 0.000 2.250 34 M HA 0.276 4.755 4.480 -0.001 0.000 0.337 34 M C -0.555 175.890 176.300 0.241 0.000 1.161 34 M CA 0.944 56.348 55.300 0.173 0.000 1.088 34 M CB 0.628 33.307 32.600 0.132 0.000 1.639 34 M HN 0.008 nan 8.290 nan 0.000 0.447 35 R N 1.731 122.339 120.500 0.179 0.000 2.740 35 R HA 0.904 5.243 4.340 -0.001 0.000 0.273 35 R C -0.669 175.692 176.300 0.102 0.000 0.998 35 R CA -0.484 55.677 56.100 0.102 0.000 0.900 35 R CB 2.526 32.839 30.300 0.021 0.000 1.223 35 R HN 1.118 nan 8.270 nan 0.000 0.466 36 G N -0.191 108.640 108.800 0.051 0.000 2.340 36 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.527 36 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.527 36 G C -0.284 174.678 174.900 0.105 0.000 1.381 36 G CA -0.867 44.245 45.100 0.019 0.000 1.001 36 G HN 0.823 nan 8.290 nan 0.000 0.626 37 H N -0.254 118.894 119.070 0.129 0.000 2.489 37 H HA -0.048 4.507 4.556 -0.001 0.000 0.295 37 H C 1.990 177.436 175.328 0.196 0.000 1.082 37 H CA 1.581 57.717 56.048 0.145 0.000 1.295 37 H CB 0.249 30.081 29.762 0.116 0.000 1.380 37 H HN 0.381 nan 8.280 nan 0.000 0.548 38 N N 0.146 119.042 118.700 0.328 0.000 2.295 38 N HA 0.018 4.757 4.740 -0.001 0.000 0.221 38 N C 0.625 176.261 175.510 0.210 0.000 1.129 38 N CA -0.272 52.956 53.050 0.297 0.000 0.836 38 N CB 0.133 38.853 38.487 0.389 0.000 1.040 38 N HN 0.226 nan 8.380 nan 0.000 0.494 39 F N 0.614 120.586 119.950 0.036 0.000 2.069 39 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 39 F C 1.321 177.054 175.800 -0.111 0.000 1.113 39 F CA 1.676 59.597 58.000 -0.133 0.000 1.214 39 F CB -0.080 38.689 39.000 -0.384 0.000 0.978 39 F HN 0.015 nan 8.300 nan 0.000 0.474 40 F N 0.387 120.450 119.950 0.188 0.000 2.146 40 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 40 F C 2.554 178.362 175.800 0.014 0.000 1.096 40 F CA 1.823 59.884 58.000 0.101 0.000 1.275 40 F CB -1.401 37.703 39.000 0.172 0.000 1.008 40 F HN -0.105 nan 8.300 nan 0.000 0.480 41 T N 0.549 115.217 114.554 0.191 0.000 2.701 41 T HA -0.119 4.231 4.350 -0.001 0.000 0.263 41 T C 2.079 176.774 174.700 -0.009 0.000 1.040 41 T CA 0.968 63.119 62.100 0.086 0.000 1.147 41 T CB -0.361 68.559 68.868 0.086 0.000 0.865 41 T HN -0.013 nan 8.240 nan 0.000 0.426 42 L N 0.517 121.701 121.223 -0.065 0.000 2.109 42 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 42 L C 2.338 179.141 176.870 -0.112 0.000 1.086 42 L CA 1.756 56.527 54.840 -0.115 0.000 0.760 42 L CB -1.509 40.464 42.059 -0.145 0.000 0.910 42 L HN 0.381 nan 8.230 nan 0.000 0.437 43 H N 0.436 119.294 119.070 -0.353 0.000 2.289 43 H HA -0.251 4.304 4.556 -0.001 0.000 0.296 43 H C 2.310 177.629 175.328 -0.015 0.000 1.091 43 H CA 2.468 58.320 56.048 -0.326 0.000 1.274 43 H CB 0.168 29.413 29.762 -0.861 0.000 1.364 43 H HN 0.411 nan 8.280 nan 0.000 0.490 44 E N -0.324 119.883 120.200 0.013 0.000 2.106 44 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 44 E C 2.095 178.661 176.600 -0.056 0.000 0.984 44 E CA 1.021 57.419 56.400 -0.002 0.000 0.806 44 E CB -0.007 29.736 29.700 0.071 0.000 0.750 44 E HN 0.242 nan 8.360 nan 0.000 0.458 45 K N -0.073 120.299 120.400 -0.046 0.000 2.097 45 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 45 K C 1.937 178.504 176.600 -0.055 0.000 1.049 45 K CA 1.277 57.546 56.287 -0.029 0.000 0.933 45 K CB 0.016 32.509 32.500 -0.012 0.000 0.717 45 K HN 0.157 nan 8.250 nan 0.000 0.442 46 M N 0.860 120.383 119.600 -0.129 0.000 2.200 46 M HA -0.107 4.373 4.480 -0.001 0.000 0.265 46 M C 1.275 177.358 176.300 -0.361 0.000 1.066 46 M CA 1.439 56.594 55.300 -0.241 0.000 1.127 46 M CB -0.885 31.578 32.600 -0.228 0.000 1.379 46 M HN 0.100 nan 8.290 nan 0.000 0.420 47 D N 1.026 121.167 120.400 -0.433 0.000 2.116 47 D HA -0.174 4.466 4.640 -0.001 0.000 0.193 47 D C 1.554 177.777 176.300 -0.128 0.000 0.998 47 D CA 1.328 55.128 54.000 -0.333 0.000 0.836 47 D CB -0.211 40.440 40.800 -0.249 0.000 0.951 47 D HN 0.300 nan 8.370 nan 0.000 0.449 48 D N -0.081 120.264 120.400 -0.091 0.000 2.084 48 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 48 D C 2.200 178.474 176.300 -0.043 0.000 0.990 48 D CA 0.388 54.364 54.000 -0.041 0.000 0.826 48 D CB -0.411 40.385 40.800 -0.006 0.000 0.971 48 D HN 0.103 nan 8.370 nan 0.000 0.453 49 L N 0.080 121.271 121.223 -0.053 0.000 2.079 49 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 49 L C 2.257 179.105 176.870 -0.036 0.000 1.081 49 L CA 1.267 56.094 54.840 -0.022 0.000 0.752 49 L CB -0.969 41.016 42.059 -0.123 0.000 0.896 49 L HN 0.109 nan 8.230 nan 0.000 0.433 50 Y N -0.211 119.919 120.300 -0.285 0.000 2.097 50 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 50 Y C 2.723 178.480 175.900 -0.239 0.000 1.152 50 Y CA 2.020 59.900 58.100 -0.366 0.000 1.136 50 Y CB -0.302 37.859 38.460 -0.499 0.000 0.975 50 Y HN 0.144 nan 8.280 nan 0.000 0.498 51 S N -0.174 115.452 115.700 -0.123 0.000 2.368 51 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 51 S C 1.955 176.427 174.600 -0.214 0.000 1.030 51 S CA 1.399 59.507 58.200 -0.153 0.000 0.999 51 S CB -0.404 62.764 63.200 -0.054 0.000 0.844 51 S HN 0.612 nan 8.310 nan 0.000 0.459 52 E N 0.223 120.295 120.200 -0.213 0.000 2.051 52 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 52 E C 1.493 177.779 176.600 -0.522 0.000 0.991 52 E CA 1.138 57.334 56.400 -0.340 0.000 0.799 52 E CB -0.150 29.332 29.700 -0.363 0.000 0.748 52 E HN 0.550 nan 8.360 nan 0.000 0.449 53 F N 0.131 119.910 119.950 -0.285 0.000 2.367 53 F HA 0.097 4.624 4.527 -0.001 0.000 0.298 53 F C 2.310 177.904 175.800 -0.345 0.000 1.094 53 F CA 0.837 58.662 58.000 -0.293 0.000 1.409 53 F CB -0.400 38.453 39.000 -0.246 0.000 1.064 53 F HN 0.139 nan 8.300 nan 0.000 0.528 54 G N -0.288 108.318 108.800 -0.323 0.000 2.422 54 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.218 54 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.218 54 G C 1.509 176.272 174.900 -0.229 0.000 1.146 54 G CA 1.106 45.996 45.100 -0.350 0.000 0.769 54 G HN 0.301 nan 8.290 nan 0.000 0.547 55 E N 0.734 120.796 120.200 -0.230 0.000 2.047 55 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 55 E C 2.548 179.035 176.600 -0.188 0.000 0.987 55 E CA 1.340 57.636 56.400 -0.173 0.000 0.799 55 E CB -0.478 29.127 29.700 -0.158 0.000 0.752 55 E HN 0.546 nan 8.360 nan 0.000 0.449 56 Q N -0.446 119.133 119.800 -0.369 0.000 2.133 56 Q HA -0.224 4.116 4.340 -0.001 0.000 0.208 56 Q C 2.199 178.095 176.000 -0.174 0.000 0.991 56 Q CA 1.833 57.297 55.803 -0.566 0.000 0.867 56 Q CB -0.311 27.904 28.738 -0.872 0.000 0.911 56 Q HN 0.398 nan 8.270 nan 0.000 0.417 57 M N 0.718 120.242 119.600 -0.127 0.000 2.067 57 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 57 M C 1.422 177.703 176.300 -0.031 0.000 1.069 57 M CA 1.854 57.113 55.300 -0.069 0.000 1.117 57 M CB -0.439 32.090 32.600 -0.119 0.000 1.334 57 M HN 0.100 nan 8.290 nan 0.000 0.407 58 D N 0.068 120.444 120.400 -0.040 0.000 2.149 58 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 58 D C 1.804 178.123 176.300 0.032 0.000 0.990 58 D CA 1.533 55.529 54.000 -0.006 0.000 0.839 58 D CB 0.037 40.826 40.800 -0.018 0.000 0.948 58 D HN 0.510 nan 8.370 nan 0.000 0.460 59 E N -0.632 119.608 120.200 0.067 0.000 2.072 59 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 59 E C 2.314 179.001 176.600 0.145 0.000 0.985 59 E CA 0.583 57.065 56.400 0.137 0.000 0.801 59 E CB 0.135 30.005 29.700 0.283 0.000 0.750 59 E HN 0.138 nan 8.360 nan 0.000 0.452 60 V N 1.513 121.534 119.914 0.178 0.000 2.287 60 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 60 V C 2.342 178.468 176.094 0.055 0.000 1.053 60 V CA 2.037 64.415 62.300 0.131 0.000 1.027 60 V CB -0.695 31.200 31.823 0.121 0.000 0.646 60 V HN 0.327 nan 8.190 nan 0.000 0.447 61 A N -0.692 122.151 122.820 0.037 0.000 1.930 61 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 61 A C 2.157 179.752 177.584 0.018 0.000 1.175 61 A CA 1.791 53.840 52.037 0.020 0.000 0.627 61 A CB -0.423 18.594 19.000 0.027 0.000 0.815 61 A HN 0.641 nan 8.150 nan 0.000 0.443 62 E N -1.089 119.127 120.200 0.027 0.000 2.152 62 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 62 E C 2.238 178.847 176.600 0.015 0.000 0.983 62 E CA 0.818 57.231 56.400 0.021 0.000 0.818 62 E CB -0.054 29.661 29.700 0.025 0.000 0.758 62 E HN 0.427 nan 8.360 nan 0.000 0.467 63 R N 1.351 121.863 120.500 0.020 0.000 2.066 63 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 63 R C 2.168 178.468 176.300 0.001 0.000 1.131 63 R CA 0.923 57.028 56.100 0.008 0.000 0.955 63 R CB -0.847 29.457 30.300 0.006 0.000 0.851 63 R HN 0.177 nan 8.270 nan 0.000 0.432 64 L N 0.128 121.352 121.223 0.001 0.000 1.990 64 L HA -0.159 4.180 4.340 -0.001 0.000 0.213 64 L C 1.853 178.713 176.870 -0.018 0.000 1.072 64 L CA 1.774 56.607 54.840 -0.013 0.000 0.755 64 L CB -0.962 41.078 42.059 -0.030 0.000 0.889 64 L HN 0.263 nan 8.230 nan 0.000 0.432 65 L N 0.070 121.286 121.223 -0.012 0.000 2.021 65 L HA -0.218 4.121 4.340 -0.001 0.000 0.215 65 L C 2.654 179.520 176.870 -0.007 0.000 1.074 65 L CA 2.239 57.073 54.840 -0.010 0.000 0.760 65 L CB -1.777 40.282 42.059 -0.001 0.000 0.889 65 L HN 0.470 nan 8.230 nan 0.000 0.433 66 A N -0.662 122.155 122.820 -0.005 0.000 2.066 66 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 66 A C 1.901 179.481 177.584 -0.008 0.000 1.157 66 A CA 1.221 53.255 52.037 -0.005 0.000 0.670 66 A CB -0.701 18.296 19.000 -0.005 0.000 0.804 66 A HN 0.583 nan 8.150 nan 0.000 0.453 67 I N -4.857 115.707 120.570 -0.010 0.000 3.855 67 I HA 0.509 4.678 4.170 -0.001 0.000 0.327 67 I C 0.974 177.084 176.117 -0.011 0.000 1.359 67 I CA 0.474 61.767 61.300 -0.011 0.000 1.142 67 I CB -0.172 37.822 38.000 -0.011 0.000 1.041 67 I HN 0.270 nan 8.210 nan 0.000 0.403 68 G N 0.870 109.663 108.800 -0.012 0.000 2.131 68 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.223 68 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.223 68 G C 0.362 175.251 174.900 -0.018 0.000 0.990 68 G CA -0.253 44.839 45.100 -0.012 0.000 0.671 68 G HN 0.848 nan 8.290 nan 0.000 0.521 69 G N -0.887 107.898 108.800 -0.025 0.000 2.557 69 G HA2 0.671 4.630 3.960 -0.001 0.000 0.302 69 G HA3 0.671 4.630 3.960 -0.001 0.000 0.302 69 G C -0.216 174.654 174.900 -0.051 0.000 1.311 69 G CA 0.244 45.318 45.100 -0.043 0.000 1.030 69 G HN 0.923 nan 8.290 nan 0.000 0.509 70 S N 1.868 117.517 115.700 -0.085 0.000 2.745 70 S HA 0.447 4.916 4.470 -0.001 0.000 0.283 70 S C -2.706 171.802 174.600 -0.153 0.000 1.170 70 S CA -0.666 57.484 58.200 -0.082 0.000 1.119 70 S CB 2.069 65.235 63.200 -0.057 0.000 1.035 70 S HN 0.537 nan 8.310 nan 0.000 0.483 71 P HA 0.212 nan 4.420 nan 0.000 0.271 71 P C -0.555 176.727 177.300 -0.031 0.000 1.216 71 P CA -0.424 62.611 63.100 -0.108 0.000 0.771 71 P CB 0.179 31.884 31.700 0.007 0.000 0.864 72 F N 1.356 121.382 119.950 0.127 0.000 2.629 72 F HA 0.039 4.566 4.527 -0.001 0.000 0.377 72 F C 1.688 177.608 175.800 0.199 0.000 1.101 72 F CA 0.767 58.849 58.000 0.137 0.000 1.301 72 F CB -0.488 38.651 39.000 0.232 0.000 1.062 72 F HN 0.353 nan 8.300 nan 0.000 0.583 73 S N -0.930 114.852 115.700 0.137 0.000 3.073 73 S HA 0.291 4.760 4.470 -0.001 0.000 0.252 73 S C -0.147 174.314 174.600 -0.231 0.000 0.953 73 S CA 0.024 58.250 58.200 0.042 0.000 1.105 73 S CB -0.300 62.948 63.200 0.079 0.000 1.070 73 S HN 0.740 nan 8.310 nan 0.000 0.574 74 T N -1.285 112.879 114.554 -0.651 0.000 2.896 74 T HA 0.680 5.029 4.350 -0.001 0.000 0.297 74 T C 0.581 174.640 174.700 -1.069 0.000 1.108 74 T CA -0.836 60.901 62.100 -0.606 0.000 1.004 74 T CB 1.001 69.691 68.868 -0.297 0.000 1.159 74 T HN -0.082 nan 8.240 nan 0.000 0.499 75 L N 1.192 122.108 121.223 -0.512 0.000 2.046 75 L HA 0.116 4.455 4.340 -0.001 0.000 0.208 75 L C 2.787 179.541 176.870 -0.194 0.000 1.077 75 L CA 1.748 56.448 54.840 -0.234 0.000 0.747 75 L CB -0.814 41.243 42.059 -0.004 0.000 0.896 75 L HN 0.879 nan 8.230 nan 0.000 0.432 76 K N 0.194 120.474 120.400 -0.199 0.000 2.034 76 K HA -0.262 4.058 4.320 -0.001 0.000 0.214 76 K C 2.015 178.499 176.600 -0.194 0.000 1.051 76 K CA 2.088 58.286 56.287 -0.149 0.000 0.931 76 K CB -0.108 32.317 32.500 -0.125 0.000 0.715 76 K HN 0.375 nan 8.250 nan 0.000 0.446 77 E N -0.608 119.412 120.200 -0.300 0.000 2.106 77 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 77 E C 1.982 178.374 176.600 -0.347 0.000 0.984 77 E CA 1.157 57.323 56.400 -0.390 0.000 0.806 77 E CB -0.128 29.349 29.700 -0.372 0.000 0.750 77 E HN 0.270 nan 8.360 nan 0.000 0.458 78 F N 0.827 120.664 119.950 -0.187 0.000 2.102 78 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 78 F C 2.166 177.877 175.800 -0.148 0.000 1.105 78 F CA 0.798 58.712 58.000 -0.144 0.000 1.239 78 F CB -1.022 37.948 39.000 -0.050 0.000 0.991 78 F HN -0.006 nan 8.300 nan 0.000 0.474 79 L N -0.148 121.117 121.223 0.069 0.000 2.012 79 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 79 L C 2.313 179.159 176.870 -0.040 0.000 1.073 79 L CA 1.617 56.463 54.840 0.010 0.000 0.748 79 L CB -0.664 41.395 42.059 0.001 0.000 0.891 79 L HN 0.161 nan 8.230 nan 0.000 0.431 80 E N -0.395 119.747 120.200 -0.097 0.000 2.268 80 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 80 E C 1.309 177.839 176.600 -0.116 0.000 0.995 80 E CA 1.106 57.438 56.400 -0.113 0.000 0.836 80 E CB 0.027 29.633 29.700 -0.157 0.000 0.763 80 E HN 0.549 nan 8.360 nan 0.000 0.491 81 N N -0.578 118.026 118.700 -0.159 0.000 2.273 81 N HA 0.129 4.868 4.740 -0.001 0.000 0.192 81 N C -0.339 175.158 175.510 -0.021 0.000 1.132 81 N CA 0.067 53.054 53.050 -0.104 0.000 0.887 81 N CB 0.873 39.163 38.487 -0.327 0.000 1.048 81 N HN -0.024 nan 8.380 nan 0.000 0.490 82 A N 0.354 123.124 122.820 -0.083 0.000 2.407 82 A HA 0.359 4.678 4.320 -0.001 0.000 0.248 82 A C 1.065 178.650 177.584 0.002 0.000 1.082 82 A CA -0.175 51.770 52.037 -0.154 0.000 0.785 82 A CB 0.287 19.221 19.000 -0.110 0.000 1.020 82 A HN 0.298 nan 8.150 nan 0.000 0.489 83 S N 0.742 116.469 115.700 0.043 0.000 2.503 83 S HA 0.096 4.565 4.470 -0.001 0.000 0.215 83 S C 0.405 175.013 174.600 0.013 0.000 1.003 83 S CA 0.193 58.456 58.200 0.104 0.000 0.910 83 S CB -0.385 62.942 63.200 0.212 0.000 0.790 83 S HN 0.464 nan 8.310 nan 0.000 0.514 84 V N 4.100 123.987 119.914 -0.044 0.000 2.493 84 V HA 0.112 4.232 4.120 -0.001 0.000 0.292 84 V C 0.409 176.479 176.094 -0.040 0.000 1.016 84 V CA 0.112 62.368 62.300 -0.073 0.000 1.097 84 V CB 0.081 31.835 31.823 -0.116 0.000 0.947 84 V HN 0.436 nan 8.190 nan 0.000 0.479 85 E N 5.063 125.244 120.200 -0.033 0.000 2.283 85 E HA 0.511 4.861 4.350 -0.001 0.000 0.271 85 E C -0.340 176.254 176.600 -0.009 0.000 1.031 85 E CA -0.489 55.902 56.400 -0.016 0.000 0.868 85 E CB 1.908 31.599 29.700 -0.015 0.000 1.094 85 E HN 0.900 nan 8.360 nan 0.000 0.401 86 E N -0.587 119.615 120.200 0.003 0.000 2.393 86 E HA 0.788 5.137 4.350 -0.001 0.000 0.273 86 E C -1.557 175.050 176.600 0.012 0.000 0.918 86 E CA -1.292 55.116 56.400 0.014 0.000 0.773 86 E CB 2.013 31.729 29.700 0.028 0.000 1.275 86 E HN 0.423 nan 8.360 nan 0.000 0.451 87 A N 1.813 124.642 122.820 0.015 0.000 2.547 87 A HA 0.602 4.921 4.320 -0.001 0.000 0.297 87 A C -2.713 174.877 177.584 0.010 0.000 1.056 87 A CA -1.358 50.680 52.037 0.002 0.000 0.688 87 A CB 1.039 20.027 19.000 -0.020 0.000 1.282 87 A HN 0.581 nan 8.150 nan 0.000 0.400 88 P HA 0.116 nan 4.420 nan 0.000 0.269 88 P C -0.975 176.308 177.300 -0.027 0.000 1.215 88 P CA 0.146 63.258 63.100 0.019 0.000 0.780 88 P CB 0.293 32.003 31.700 0.017 0.000 0.898 89 Y N 1.646 121.824 120.300 -0.203 0.000 2.436 89 Y HA 0.162 4.711 4.550 -0.001 0.000 0.343 89 Y C 1.483 177.231 175.900 -0.252 0.000 1.008 89 Y CA 0.914 58.798 58.100 -0.359 0.000 1.241 89 Y CB 0.559 38.458 38.460 -0.935 0.000 1.153 89 Y HN 0.544 nan 8.280 nan 0.000 0.521 90 T N 2.165 116.440 114.554 -0.465 0.000 3.447 90 T HA 0.163 4.513 4.350 -0.001 0.000 0.218 90 T C 0.277 174.767 174.700 -0.349 0.000 0.972 90 T CA -0.410 61.526 62.100 -0.272 0.000 1.264 90 T CB -0.242 68.529 68.868 -0.162 0.000 1.284 90 T HN 0.396 nan 8.240 nan 0.000 0.361 91 K N 4.042 124.229 120.400 -0.356 0.000 2.326 91 K HA 0.321 4.641 4.320 -0.001 0.000 0.275 91 K C -2.718 173.646 176.600 -0.392 0.000 1.018 91 K CA -1.730 54.393 56.287 -0.275 0.000 0.962 91 K CB -0.087 32.307 32.500 -0.176 0.000 0.953 91 K HN 0.233 nan 8.250 nan 0.000 0.475 92 P HA 0.117 nan 4.420 nan 0.000 0.268 92 P C -0.914 176.363 177.300 -0.038 0.000 1.204 92 P CA 0.072 63.148 63.100 -0.041 0.000 0.768 92 P CB 0.508 32.246 31.700 0.063 0.000 0.842 93 K N 1.228 121.682 120.400 0.091 0.000 2.316 93 K HA 0.377 4.697 4.320 -0.001 0.000 0.251 93 K C 0.576 177.271 176.600 0.159 0.000 0.934 93 K CA -0.638 55.708 56.287 0.098 0.000 0.802 93 K CB 1.776 34.335 32.500 0.098 0.000 1.171 93 K HN 0.458 nan 8.250 nan 0.000 0.426 94 T N -0.885 113.733 114.554 0.106 0.000 2.748 94 T HA 0.022 4.372 4.350 -0.001 0.000 0.304 94 T C 1.375 176.159 174.700 0.139 0.000 1.041 94 T CA -0.456 61.709 62.100 0.109 0.000 1.033 94 T CB 0.488 69.404 68.868 0.079 0.000 0.995 94 T HN 0.616 nan 8.240 nan 0.000 0.536 95 M N 0.829 120.518 119.600 0.149 0.000 2.080 95 M HA -0.107 4.372 4.480 -0.001 0.000 0.260 95 M C 1.505 177.936 176.300 0.219 0.000 1.068 95 M CA 1.920 57.332 55.300 0.187 0.000 1.109 95 M CB -1.086 31.654 32.600 0.232 0.000 1.342 95 M HN 0.707 nan 8.290 nan 0.000 0.405 96 D N -0.473 120.058 120.400 0.218 0.000 2.144 96 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 96 D C 2.073 178.466 176.300 0.155 0.000 0.984 96 D CA 1.243 55.376 54.000 0.222 0.000 0.834 96 D CB -0.315 40.566 40.800 0.136 0.000 0.955 96 D HN 0.571 nan 8.370 nan 0.000 0.465 97 Q N -0.178 119.691 119.800 0.115 0.000 2.084 97 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 97 Q C 2.460 178.509 176.000 0.082 0.000 0.978 97 Q CA 0.694 56.546 55.803 0.083 0.000 0.844 97 Q CB -0.072 28.706 28.738 0.067 0.000 0.898 97 Q HN 0.307 nan 8.270 nan 0.000 0.426 98 L N -0.130 121.155 121.223 0.104 0.000 2.042 98 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 98 L C 2.440 179.328 176.870 0.031 0.000 1.076 98 L CA 0.817 55.706 54.840 0.082 0.000 0.749 98 L CB -0.351 41.770 42.059 0.103 0.000 0.893 98 L HN 0.340 nan 8.230 nan 0.000 0.432 99 M N -0.803 118.832 119.600 0.059 0.000 2.229 99 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 99 M C 2.097 178.412 176.300 0.025 0.000 1.063 99 M CA 1.507 56.824 55.300 0.028 0.000 1.114 99 M CB -0.991 31.715 32.600 0.177 0.000 1.387 99 M HN 0.265 nan 8.290 nan 0.000 0.420 100 E N 0.327 120.565 120.200 0.064 0.000 2.085 100 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 100 E C 1.642 178.240 176.600 -0.004 0.000 0.994 100 E CA 1.480 57.904 56.400 0.040 0.000 0.801 100 E CB -0.084 29.645 29.700 0.048 0.000 0.743 100 E HN 0.429 nan 8.360 nan 0.000 0.453 101 D N 0.411 120.806 120.400 -0.009 0.000 2.144 101 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 101 D C 1.876 178.138 176.300 -0.064 0.000 0.978 101 D CA 0.521 54.504 54.000 -0.028 0.000 0.833 101 D CB -0.037 40.759 40.800 -0.007 0.000 0.961 101 D HN 0.079 nan 8.370 nan 0.000 0.470 102 L N -0.011 121.154 121.223 -0.095 0.000 1.994 102 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 102 L C 2.299 179.047 176.870 -0.204 0.000 1.071 102 L CA 1.175 55.914 54.840 -0.168 0.000 0.745 102 L CB -0.480 41.365 42.059 -0.356 0.000 0.892 102 L HN 0.028 nan 8.230 nan 0.000 0.431 103 V N 0.228 120.042 119.914 -0.167 0.000 2.295 103 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 103 V C 2.736 178.771 176.094 -0.098 0.000 1.049 103 V CA 1.858 64.097 62.300 -0.101 0.000 1.024 103 V CB -1.389 30.438 31.823 0.005 0.000 0.648 103 V HN 0.657 nan 8.190 nan 0.000 0.447 104 G N -0.284 108.467 108.800 -0.082 0.000 2.505 104 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.220 104 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.220 104 G C 1.655 176.465 174.900 -0.150 0.000 1.145 104 G CA 1.805 46.854 45.100 -0.085 0.000 0.761 104 G HN 0.509 nan 8.290 nan 0.000 0.571 105 T N 1.048 115.468 114.554 -0.224 0.000 2.857 105 T HA 0.071 4.420 4.350 -0.001 0.000 0.266 105 T C 2.414 176.784 174.700 -0.550 0.000 1.048 105 T CA 0.626 62.492 62.100 -0.391 0.000 1.139 105 T CB -0.109 68.471 68.868 -0.480 0.000 0.874 105 T HN 0.163 nan 8.240 nan 0.000 0.455 106 L N 0.725 121.659 121.223 -0.482 0.000 2.141 106 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 106 L C 2.683 179.409 176.870 -0.240 0.000 1.094 106 L CA 1.319 55.914 54.840 -0.409 0.000 0.763 106 L CB -0.504 41.428 42.059 -0.213 0.000 0.908 106 L HN 0.316 nan 8.230 nan 0.000 0.437 107 E N 0.071 120.174 120.200 -0.160 0.000 2.106 107 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 107 E C 2.210 178.753 176.600 -0.095 0.000 0.984 107 E CA 0.947 57.296 56.400 -0.086 0.000 0.806 107 E CB -0.093 29.580 29.700 -0.044 0.000 0.750 107 E HN 0.413 nan 8.360 nan 0.000 0.458 108 L N 0.922 122.061 121.223 -0.139 0.000 1.994 108 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 108 L C 2.243 179.049 176.870 -0.107 0.000 1.071 108 L CA 1.283 56.059 54.840 -0.107 0.000 0.745 108 L CB -0.142 41.836 42.059 -0.134 0.000 0.892 108 L HN 0.146 nan 8.230 nan 0.000 0.431 109 L N -0.344 120.730 121.223 -0.248 0.000 2.012 109 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 109 L C 2.890 179.588 176.870 -0.287 0.000 1.073 109 L CA 1.706 56.349 54.840 -0.328 0.000 0.748 109 L CB -0.709 40.984 42.059 -0.610 0.000 0.891 109 L HN 0.363 nan 8.230 nan 0.000 0.431 110 R N 0.344 120.719 120.500 -0.209 0.000 2.094 110 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 110 R C 1.868 178.215 176.300 0.078 0.000 1.137 110 R CA 2.306 58.375 56.100 -0.052 0.000 0.943 110 R CB -0.319 29.974 30.300 -0.013 0.000 0.850 110 R HN 0.352 nan 8.270 nan 0.000 0.433 111 D N 0.243 120.678 120.400 0.058 0.000 2.144 111 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 111 D C 1.811 178.207 176.300 0.161 0.000 0.984 111 D CA 1.220 55.273 54.000 0.089 0.000 0.834 111 D CB -0.171 40.661 40.800 0.053 0.000 0.955 111 D HN 0.465 nan 8.370 nan 0.000 0.465 112 E N -0.468 119.867 120.200 0.226 0.000 2.106 112 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 112 E C 1.942 178.909 176.600 0.612 0.000 0.984 112 E CA 0.494 57.129 56.400 0.391 0.000 0.806 112 E CB -0.061 29.872 29.700 0.389 0.000 0.750 112 E HN 0.313 nan 8.360 nan 0.000 0.458 113 Y N 1.014 121.501 120.300 0.311 0.000 2.274 113 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 113 Y C 2.496 178.457 175.900 0.101 0.000 1.145 113 Y CA 1.220 59.505 58.100 0.307 0.000 1.203 113 Y CB -0.565 38.050 38.460 0.259 0.000 0.984 113 Y HN 0.077 nan 8.280 nan 0.000 0.533 114 Q N 0.467 120.408 119.800 0.235 0.000 2.079 114 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 114 Q C 1.955 177.955 176.000 0.001 0.000 0.974 114 Q CA 1.788 57.647 55.803 0.093 0.000 0.840 114 Q CB -0.234 28.553 28.738 0.083 0.000 0.898 114 Q HN 0.542 nan 8.270 nan 0.000 0.430 115 Q N -1.002 118.808 119.800 0.016 0.000 2.084 115 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 115 Q C 1.994 177.803 176.000 -0.318 0.000 0.978 115 Q CA 1.246 57.007 55.803 -0.070 0.000 0.844 115 Q CB -0.373 28.386 28.738 0.035 0.000 0.898 115 Q HN 0.573 nan 8.270 nan 0.000 0.426 116 G N 0.875 109.282 108.800 -0.655 0.000 2.408 116 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 116 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 116 G C 1.413 175.938 174.900 -0.625 0.000 1.150 116 G CA 0.430 44.684 45.100 -1.409 0.000 0.776 116 G HN 0.195 nan 8.290 nan 0.000 0.542 117 I N 0.507 120.884 120.570 -0.321 0.000 2.142 117 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 117 I C 2.787 178.811 176.117 -0.154 0.000 1.078 117 I CA 1.357 62.551 61.300 -0.177 0.000 1.343 117 I CB -0.237 37.719 38.000 -0.073 0.000 1.046 117 I HN 0.233 nan 8.210 nan 0.000 0.405 118 E N 0.534 120.652 120.200 -0.137 0.000 2.077 118 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 118 E C 2.131 178.660 176.600 -0.119 0.000 0.989 118 E CA 1.388 57.726 56.400 -0.103 0.000 0.800 118 E CB -0.242 29.412 29.700 -0.077 0.000 0.746 118 E HN 0.362 nan 8.360 nan 0.000 0.452 119 L N 1.167 122.288 121.223 -0.171 0.000 2.017 119 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 119 L C 2.460 179.248 176.870 -0.137 0.000 1.073 119 L CA 2.451 57.197 54.840 -0.158 0.000 0.745 119 L CB -0.843 41.085 42.059 -0.218 0.000 0.894 119 L HN 0.176 nan 8.230 nan 0.000 0.432 120 T N -4.188 110.264 114.554 -0.170 0.000 2.904 120 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 120 T C 1.657 176.303 174.700 -0.090 0.000 1.059 120 T CA 1.019 63.044 62.100 -0.126 0.000 1.137 120 T CB -0.653 68.130 68.868 -0.142 0.000 0.879 120 T HN 0.426 nan 8.240 nan 0.000 0.467 121 D N 1.513 121.859 120.400 -0.090 0.000 2.084 121 D HA -0.067 4.573 4.640 -0.001 0.000 0.194 121 D C 2.218 178.486 176.300 -0.054 0.000 0.990 121 D CA 1.178 55.138 54.000 -0.067 0.000 0.826 121 D CB -0.160 40.602 40.800 -0.063 0.000 0.971 121 D HN 0.374 nan 8.370 nan 0.000 0.453 122 K N -0.109 120.257 120.400 -0.057 0.000 2.209 122 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 122 K C 1.673 178.249 176.600 -0.040 0.000 1.048 122 K CA 0.962 57.223 56.287 -0.045 0.000 0.940 122 K CB 0.035 32.508 32.500 -0.045 0.000 0.729 122 K HN 0.329 nan 8.250 nan 0.000 0.451 123 E N -0.522 119.650 120.200 -0.046 0.000 2.489 123 E HA 0.020 4.370 4.350 -0.001 0.000 0.193 123 E C 0.701 177.280 176.600 -0.035 0.000 1.057 123 E CA 0.290 56.668 56.400 -0.037 0.000 0.866 123 E CB 0.472 30.150 29.700 -0.038 0.000 0.916 123 E HN 0.449 nan 8.360 nan 0.000 0.500 124 G N 2.887 111.664 108.800 -0.038 0.000 2.168 124 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 124 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 124 G C -0.027 174.851 174.900 -0.037 0.000 0.997 124 G CA 0.488 45.567 45.100 -0.035 0.000 0.708 124 G HN 0.280 nan 8.290 nan 0.000 0.520 125 D N 0.516 120.890 120.400 -0.044 0.000 2.483 125 D HA 0.238 4.877 4.640 -0.001 0.000 0.220 125 D C 1.605 177.873 176.300 -0.054 0.000 1.173 125 D CA -0.488 53.485 54.000 -0.045 0.000 0.964 125 D CB -0.347 40.426 40.800 -0.045 0.000 1.046 125 D HN 0.271 nan 8.370 nan 0.000 0.517 126 N N 2.004 120.675 118.700 -0.048 0.000 2.188 126 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 126 N C 1.763 177.237 175.510 -0.061 0.000 1.018 126 N CA 0.664 53.683 53.050 -0.052 0.000 0.858 126 N CB 0.335 38.797 38.487 -0.042 0.000 0.989 126 N HN 0.260 nan 8.380 nan 0.000 0.426 127 V N 1.494 121.374 119.914 -0.058 0.000 2.270 127 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 127 V C 2.310 178.349 176.094 -0.091 0.000 1.043 127 V CA 1.800 64.061 62.300 -0.066 0.000 1.014 127 V CB -0.945 30.848 31.823 -0.051 0.000 0.645 127 V HN 0.326 nan 8.190 nan 0.000 0.447 128 T N 0.104 114.608 114.554 -0.084 0.000 2.746 128 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 128 T C 1.903 176.524 174.700 -0.132 0.000 1.039 128 T CA 1.628 63.667 62.100 -0.100 0.000 1.142 128 T CB -0.528 68.303 68.868 -0.062 0.000 0.866 128 T HN 0.535 nan 8.240 nan 0.000 0.444 129 N N 1.147 119.779 118.700 -0.113 0.000 2.018 129 N HA -0.205 4.535 4.740 -0.001 0.000 0.196 129 N C 1.392 176.829 175.510 -0.121 0.000 1.043 129 N CA 1.909 54.890 53.050 -0.115 0.000 0.856 129 N CB -0.223 38.210 38.487 -0.090 0.000 1.042 129 N HN 0.210 nan 8.380 nan 0.000 0.423 130 D N 0.626 120.957 120.400 -0.114 0.000 2.144 130 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 130 D C 1.973 178.159 176.300 -0.190 0.000 0.984 130 D CA 0.574 54.504 54.000 -0.118 0.000 0.834 130 D CB -0.280 40.465 40.800 -0.091 0.000 0.955 130 D HN 0.392 nan 8.370 nan 0.000 0.465 131 M N -0.217 119.227 119.600 -0.260 0.000 2.080 131 M HA -0.201 4.278 4.480 -0.001 0.000 0.260 131 M C 1.528 177.385 176.300 -0.737 0.000 1.068 131 M CA 1.220 56.219 55.300 -0.502 0.000 1.109 131 M CB 0.002 32.332 32.600 -0.449 0.000 1.342 131 M HN -0.003 nan 8.290 nan 0.000 0.405 132 L N 0.741 121.706 121.223 -0.430 0.000 2.083 132 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 132 L C 2.244 179.103 176.870 -0.018 0.000 1.083 132 L CA 1.732 56.431 54.840 -0.234 0.000 0.752 132 L CB -1.056 40.909 42.059 -0.158 0.000 0.899 132 L HN 0.399 nan 8.230 nan 0.000 0.433 133 I N -0.942 119.592 120.570 -0.060 0.000 2.179 133 I HA -0.327 3.843 4.170 -0.001 0.000 0.242 133 I C 2.569 178.718 176.117 0.054 0.000 1.088 133 I CA 1.265 62.573 61.300 0.014 0.000 1.357 133 I CB -0.503 37.483 38.000 -0.023 0.000 1.051 133 I HN 0.222 nan 8.210 nan 0.000 0.409 134 A N 0.958 123.769 122.820 -0.015 0.000 1.908 134 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 134 A C 2.107 179.843 177.584 0.252 0.000 1.181 134 A CA 1.550 53.620 52.037 0.055 0.000 0.627 134 A CB -0.855 18.131 19.000 -0.022 0.000 0.818 134 A HN 0.320 nan 8.150 nan 0.000 0.445 135 F N 0.137 120.165 119.950 0.130 0.000 2.134 135 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 135 F C 2.206 178.143 175.800 0.229 0.000 1.097 135 F CA 1.366 59.490 58.000 0.207 0.000 1.264 135 F CB -0.941 38.299 39.000 0.399 0.000 1.001 135 F HN 0.265 nan 8.300 nan 0.000 0.479 136 K N 0.221 120.895 120.400 0.457 0.000 2.148 136 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 136 K C 2.227 178.942 176.600 0.191 0.000 1.050 136 K CA 0.984 57.452 56.287 0.301 0.000 0.942 136 K CB -0.164 32.497 32.500 0.269 0.000 0.724 136 K HN 0.140 nan 8.250 nan 0.000 0.446 137 A N 0.332 123.250 122.820 0.164 0.000 1.877 137 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 137 A C 2.154 179.792 177.584 0.090 0.000 1.186 137 A CA 2.163 54.264 52.037 0.106 0.000 0.620 137 A CB -0.874 18.174 19.000 0.081 0.000 0.822 137 A HN 0.408 nan 8.150 nan 0.000 0.443 138 S N -0.480 115.278 115.700 0.098 0.000 2.368 138 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 138 S C 1.930 176.560 174.600 0.050 0.000 1.029 138 S CA 1.272 59.477 58.200 0.008 0.000 0.988 138 S CB -0.556 62.651 63.200 0.012 0.000 0.838 138 S HN 0.471 nan 8.310 nan 0.000 0.462 139 I N 1.717 122.419 120.570 0.221 0.000 2.163 139 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 139 I C 2.148 178.397 176.117 0.220 0.000 1.085 139 I CA 1.543 63.023 61.300 0.301 0.000 1.347 139 I CB -0.535 37.571 38.000 0.176 0.000 1.044 139 I HN 0.273 nan 8.210 nan 0.000 0.408 140 D N 0.844 121.339 120.400 0.159 0.000 2.149 140 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 140 D C 2.091 178.518 176.300 0.212 0.000 0.990 140 D CA 1.189 55.283 54.000 0.157 0.000 0.839 140 D CB -0.215 40.654 40.800 0.116 0.000 0.948 140 D HN 0.303 nan 8.370 nan 0.000 0.460 141 K N -0.134 120.366 120.400 0.166 0.000 2.057 141 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 141 K C 2.055 178.786 176.600 0.219 0.000 1.050 141 K CA 0.964 57.390 56.287 0.231 0.000 0.935 141 K CB 0.059 32.598 32.500 0.065 0.000 0.715 141 K HN 0.221 nan 8.250 nan 0.000 0.439 142 H N 0.688 119.917 119.070 0.266 0.000 2.353 142 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 142 H C 2.271 177.803 175.328 0.340 0.000 1.090 142 H CA 1.493 57.732 56.048 0.318 0.000 1.327 142 H CB -0.292 29.704 29.762 0.391 0.000 1.383 142 H HN 0.212 nan 8.280 nan 0.000 0.508 143 I N -0.047 120.754 120.570 0.385 0.000 2.127 143 I HA -0.318 3.852 4.170 -0.001 0.000 0.241 143 I C 2.699 178.990 176.117 0.290 0.000 1.075 143 I CA 1.548 63.020 61.300 0.285 0.000 1.334 143 I CB -0.376 37.744 38.000 0.200 0.000 1.040 143 I HN 0.299 nan 8.210 nan 0.000 0.405 144 W N 1.942 123.327 121.300 0.141 0.000 2.317 144 W HA -0.287 4.373 4.660 -0.000 0.000 0.318 144 W C 2.318 178.904 176.519 0.111 0.000 1.227 144 W CA 1.774 59.180 57.345 0.102 0.000 1.269 144 W CB -0.559 28.938 29.460 0.061 0.000 1.155 144 W HN 0.023 nan 8.180 nan 0.000 0.484 145 M N -1.046 118.272 119.600 -0.470 0.000 2.156 145 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 145 M C 2.115 178.187 176.300 -0.380 0.000 1.067 145 M CA 1.588 56.416 55.300 -0.786 0.000 1.131 145 M CB -0.925 31.233 32.600 -0.738 0.000 1.368 145 M HN -0.070 nan 8.290 nan 0.000 0.416 146 F N 0.709 120.614 119.950 -0.075 0.000 2.325 146 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 146 F C 2.436 178.297 175.800 0.102 0.000 1.090 146 F CA 0.989 59.003 58.000 0.023 0.000 1.392 146 F CB -0.311 38.691 39.000 0.003 0.000 1.053 146 F HN -0.031 nan 8.300 nan 0.000 0.521 147 K N 0.203 120.734 120.400 0.218 0.000 2.057 147 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 147 K C 2.342 179.017 176.600 0.125 0.000 1.050 147 K CA 1.148 57.540 56.287 0.175 0.000 0.935 147 K CB -0.791 31.812 32.500 0.170 0.000 0.715 147 K HN 0.230 nan 8.250 nan 0.000 0.439 148 A N 1.015 123.864 122.820 0.047 0.000 1.940 148 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 148 A C 2.058 179.659 177.584 0.027 0.000 1.176 148 A CA 1.289 53.335 52.037 0.015 0.000 0.631 148 A CB -0.762 18.175 19.000 -0.104 0.000 0.814 148 A HN 0.332 nan 8.150 nan 0.000 0.446 149 F N 0.520 120.414 119.950 -0.093 0.000 2.126 149 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 149 F C 1.497 177.306 175.800 0.015 0.000 1.096 149 F CA 1.685 59.654 58.000 -0.052 0.000 1.255 149 F CB -0.190 38.772 39.000 -0.063 0.000 0.997 149 F HN 0.118 nan 8.300 nan 0.000 0.479 150 L N 0.308 121.590 121.223 0.098 0.000 2.675 150 L HA 0.183 4.522 4.340 -0.001 0.000 0.239 150 L C 1.628 178.480 176.870 -0.030 0.000 1.151 150 L CA 0.552 55.403 54.840 0.019 0.000 0.905 150 L CB -1.138 41.012 42.059 0.151 0.000 1.057 150 L HN 0.448 nan 8.230 nan 0.000 0.435 151 G N 0.311 109.080 108.800 -0.051 0.000 2.203 151 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.263 151 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.263 151 G C 0.299 175.211 174.900 0.021 0.000 1.012 151 G CA 0.354 45.439 45.100 -0.025 0.000 0.749 151 G HN 0.413 nan 8.290 nan 0.000 0.512 152 K N -0.291 120.139 120.400 0.050 0.000 2.281 152 K HA 0.757 5.077 4.320 -0.001 0.000 0.242 152 K C 0.537 177.198 176.600 0.101 0.000 0.971 152 K CA -0.267 56.062 56.287 0.070 0.000 0.834 152 K CB 1.856 34.401 32.500 0.075 0.000 1.181 152 K HN 0.390 nan 8.250 nan 0.000 0.435 153 A N 1.806 124.685 122.820 0.099 0.000 2.332 153 A HA 0.268 4.587 4.320 -0.001 0.000 0.258 153 A C -1.848 175.821 177.584 0.142 0.000 1.087 153 A CA -1.126 50.986 52.037 0.125 0.000 0.802 153 A CB -0.138 18.916 19.000 0.090 0.000 1.042 153 A HN 0.450 nan 8.150 nan 0.000 0.489 154 P HA -0.040 nan 4.420 nan 0.000 0.221 154 P C 0.605 177.982 177.300 0.128 0.000 1.150 154 P CA 1.092 64.308 63.100 0.193 0.000 0.800 154 P CB 0.093 31.941 31.700 0.247 0.000 0.787 155 L N -1.186 120.094 121.223 0.096 0.000 2.857 155 L HA 0.242 4.582 4.340 -0.001 0.000 0.249 155 L C 1.248 178.151 176.870 0.056 0.000 1.172 155 L CA -0.256 54.625 54.840 0.069 0.000 0.980 155 L CB -0.167 41.924 42.059 0.055 0.000 1.299 155 L HN 0.116 nan 8.230 nan 0.000 0.535 156 E N 0.000 120.236 120.200 0.061 0.000 2.725 156 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.429 56.400 0.049 0.000 0.976 156 E CB 0.000 29.728 29.700 0.047 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440