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 1bo4_1_B DATA FIRST_RESID 25 DATA SEQUENCE GIIRTCRLGP DQVKSMRAAL DLFGREFGDV ATYSQHQPDS DYLGNLLRSK DATA SEQUENCE TFIALAAFDQ EAVVGALAAY VLPKFEQPRS EIYIYDLAVS GEHRRQGIAT DATA SEQUENCE ALINLLKHEA NALGAYVIYV QADYGDDPAV ALYTKL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.918 174.900 0.030 0.000 0.946 25 G CA 0.000 45.116 45.100 0.026 0.000 0.502 26 I N -0.451 120.136 120.570 0.029 0.000 7.624 26 I HA -0.200 3.970 4.170 -0.000 0.000 0.126 26 I C -1.042 175.099 176.117 0.039 0.000 1.843 26 I CA -0.008 61.308 61.300 0.026 0.000 2.037 26 I CB -0.278 37.733 38.000 0.017 0.000 3.685 26 I HN 0.130 nan 8.210 nan 0.000 0.169 27 I N 7.349 127.942 120.570 0.038 0.000 2.355 27 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 27 I C 0.570 176.717 176.117 0.050 0.000 0.999 27 I CA 0.012 61.341 61.300 0.047 0.000 1.163 27 I CB 1.389 39.410 38.000 0.035 0.000 1.316 27 I HN 0.295 nan 8.210 nan 0.000 0.454 28 R N 3.710 124.262 120.500 0.086 0.000 2.428 28 R HA 0.755 5.095 4.340 -0.000 0.000 0.294 28 R C -0.293 176.106 176.300 0.165 0.000 1.000 28 R CA -0.609 55.543 56.100 0.087 0.000 0.960 28 R CB 1.671 31.996 30.300 0.041 0.000 1.076 28 R HN 0.701 nan 8.270 nan 0.000 0.475 29 T N -1.576 113.042 114.554 0.107 0.000 2.907 29 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 29 T C -0.153 174.608 174.700 0.101 0.000 1.043 29 T CA -0.798 61.373 62.100 0.118 0.000 1.003 29 T CB 1.414 70.307 68.868 0.042 0.000 1.084 29 T HN 0.918 nan 8.240 nan 0.000 0.483 30 C N 0.887 120.263 119.300 0.127 0.000 3.253 30 C HA 0.842 5.302 4.460 -0.000 0.000 0.342 30 C C -0.766 174.277 174.990 0.088 0.000 1.306 30 C CA -1.278 57.794 59.018 0.090 0.000 1.207 30 C CB 0.748 28.535 27.740 0.079 0.000 1.479 30 C HN 1.469 nan 8.230 nan 0.000 0.469 31 R N 1.403 121.938 120.500 0.059 0.000 2.349 31 R HA 0.768 5.108 4.340 -0.000 0.000 0.299 31 R C -0.921 175.416 176.300 0.063 0.000 1.027 31 R CA -0.416 55.710 56.100 0.043 0.000 0.958 31 R CB 0.511 30.826 30.300 0.026 0.000 1.047 31 R HN 0.808 nan 8.270 nan 0.000 0.468 32 L N 3.670 124.934 121.223 0.068 0.000 2.349 32 L HA 0.445 4.784 4.340 -0.000 0.000 0.275 32 L C 0.900 177.820 176.870 0.084 0.000 1.115 32 L CA -0.249 54.645 54.840 0.091 0.000 0.820 32 L CB 1.398 43.522 42.059 0.109 0.000 1.135 32 L HN 0.912 nan 8.230 nan 0.000 0.445 33 G N 1.704 110.550 108.800 0.077 0.000 2.667 33 G HA2 0.458 4.417 3.960 -0.000 0.000 0.310 33 G HA3 0.458 4.417 3.960 -0.000 0.000 0.310 33 G C -1.968 172.976 174.900 0.074 0.000 1.259 33 G CA -0.950 44.192 45.100 0.070 0.000 1.019 33 G HN 0.458 nan 8.290 nan 0.000 0.496 34 P HA -0.076 nan 4.420 nan 0.000 0.226 34 P C 0.518 177.848 177.300 0.050 0.000 1.146 34 P CA 1.166 64.301 63.100 0.058 0.000 0.773 34 P CB 0.214 31.941 31.700 0.046 0.000 0.772 35 D N -0.811 119.616 120.400 0.044 0.000 2.339 35 D HA -0.059 4.580 4.640 -0.000 0.000 0.217 35 D C 0.857 177.181 176.300 0.040 0.000 1.050 35 D CA 0.238 54.260 54.000 0.035 0.000 0.856 35 D CB -0.217 40.598 40.800 0.025 0.000 0.922 35 D HN 0.272 nan 8.370 nan 0.000 0.518 36 Q N 0.478 120.312 119.800 0.056 0.000 2.182 36 Q HA 0.209 4.549 4.340 -0.000 0.000 0.305 36 Q C 1.272 177.320 176.000 0.079 0.000 0.880 36 Q CA -0.226 55.618 55.803 0.068 0.000 1.131 36 Q CB 1.524 30.313 28.738 0.085 0.000 1.237 36 Q HN -0.035 nan 8.270 nan 0.000 0.447 37 V N 0.797 120.752 119.914 0.069 0.000 2.324 37 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 37 V C 2.061 178.193 176.094 0.063 0.000 1.060 37 V CA 2.043 64.385 62.300 0.071 0.000 1.042 37 V CB -0.242 31.617 31.823 0.061 0.000 0.650 37 V HN 0.450 nan 8.190 nan 0.000 0.450 38 K N -0.229 120.204 120.400 0.055 0.000 2.074 38 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 38 K C 2.361 178.994 176.600 0.055 0.000 1.048 38 K CA 1.854 58.170 56.287 0.049 0.000 0.926 38 K CB -0.350 32.176 32.500 0.044 0.000 0.713 38 K HN 0.382 nan 8.250 nan 0.000 0.444 39 S N 0.755 116.505 115.700 0.084 0.000 2.406 39 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 39 S C 1.777 176.392 174.600 0.025 0.000 1.020 39 S CA 0.961 59.218 58.200 0.095 0.000 0.965 39 S CB -0.096 63.246 63.200 0.238 0.000 0.798 39 S HN 0.215 nan 8.310 nan 0.000 0.488 40 M N 2.103 121.737 119.600 0.055 0.000 2.117 40 M HA -0.022 4.458 4.480 -0.000 0.000 0.262 40 M C 1.845 178.165 176.300 0.034 0.000 1.065 40 M CA 1.562 56.897 55.300 0.059 0.000 1.114 40 M CB -0.334 32.333 32.600 0.112 0.000 1.361 40 M HN 0.047 nan 8.290 nan 0.000 0.408 41 R N -0.497 120.026 120.500 0.037 0.000 2.096 41 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 41 R C 2.183 178.476 176.300 -0.012 0.000 1.127 41 R CA 1.417 57.534 56.100 0.028 0.000 0.968 41 R CB -0.715 29.602 30.300 0.028 0.000 0.861 41 R HN 0.539 nan 8.270 nan 0.000 0.440 42 A N 0.980 123.775 122.820 -0.041 0.000 1.930 42 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 42 A C 2.311 179.781 177.584 -0.189 0.000 1.175 42 A CA 1.495 53.476 52.037 -0.093 0.000 0.627 42 A CB -0.453 18.496 19.000 -0.086 0.000 0.815 42 A HN 0.387 nan 8.150 nan 0.000 0.443 43 A N -0.187 122.494 122.820 -0.232 0.000 1.930 43 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 43 A C 2.136 179.423 177.584 -0.495 0.000 1.175 43 A CA 1.310 53.082 52.037 -0.440 0.000 0.627 43 A CB -0.524 18.236 19.000 -0.401 0.000 0.815 43 A HN 0.465 nan 8.150 nan 0.000 0.443 44 L N -0.395 120.744 121.223 -0.140 0.000 2.017 44 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 44 L C 2.099 179.009 176.870 0.068 0.000 1.073 44 L CA 1.554 56.470 54.840 0.127 0.000 0.745 44 L CB -0.775 41.413 42.059 0.216 0.000 0.894 44 L HN 0.328 nan 8.230 nan 0.000 0.432 45 D N 0.107 120.496 120.400 -0.017 0.000 2.149 45 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 45 D C 2.093 178.324 176.300 -0.115 0.000 0.990 45 D CA 1.115 55.100 54.000 -0.025 0.000 0.839 45 D CB -0.134 40.642 40.800 -0.040 0.000 0.948 45 D HN 0.157 nan 8.370 nan 0.000 0.460 46 L N 0.242 121.319 121.223 -0.242 0.000 2.017 46 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 46 L C 2.060 178.703 176.870 -0.379 0.000 1.073 46 L CA 1.471 56.114 54.840 -0.328 0.000 0.745 46 L CB -0.718 41.066 42.059 -0.460 0.000 0.894 46 L HN -0.153 nan 8.230 nan 0.000 0.432 47 F N 0.375 120.028 119.950 -0.494 0.000 2.126 47 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 47 F C 2.534 177.747 175.800 -0.978 0.000 1.096 47 F CA 1.128 58.527 58.000 -1.001 0.000 1.255 47 F CB -1.706 36.756 39.000 -0.897 0.000 0.997 47 F HN 0.204 nan 8.300 nan 0.000 0.479 48 G N -0.285 108.324 108.800 -0.318 0.000 2.446 48 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 48 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 48 G C 1.928 176.808 174.900 -0.033 0.000 1.168 48 G CA 0.761 45.834 45.100 -0.046 0.000 0.771 48 G HN 0.250 nan 8.290 nan 0.000 0.551 49 R N 0.101 120.552 120.500 -0.081 0.000 2.070 49 R HA -0.024 4.316 4.340 -0.000 0.000 0.233 49 R C 2.444 178.708 176.300 -0.060 0.000 1.137 49 R CA 1.263 57.332 56.100 -0.052 0.000 0.945 49 R CB -0.272 29.989 30.300 -0.064 0.000 0.845 49 R HN 0.241 nan 8.270 nan 0.000 0.430 50 E N 0.065 120.166 120.200 -0.164 0.000 2.268 50 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 50 E C 1.424 178.041 176.600 0.027 0.000 0.995 50 E CA 0.909 57.229 56.400 -0.134 0.000 0.836 50 E CB 0.020 29.570 29.700 -0.251 0.000 0.763 50 E HN 0.266 nan 8.360 nan 0.000 0.491 51 F N -0.036 119.894 119.950 -0.034 0.000 2.727 51 F HA 0.300 4.827 4.527 -0.000 0.000 0.302 51 F C 1.463 177.278 175.800 0.024 0.000 1.097 51 F CA 0.129 58.116 58.000 -0.023 0.000 1.330 51 F CB -0.171 38.776 39.000 -0.088 0.000 1.084 51 F HN 0.011 nan 8.300 nan 0.000 0.578 52 G N 1.606 110.520 108.800 0.190 0.000 2.272 52 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 52 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 52 G C -0.310 174.689 174.900 0.165 0.000 1.067 52 G CA 0.522 45.707 45.100 0.141 0.000 0.902 52 G HN 0.368 nan 8.290 nan 0.000 0.500 53 D N -1.069 119.456 120.400 0.207 0.000 2.934 53 D HA 0.313 4.952 4.640 -0.000 0.000 0.249 53 D C 1.331 177.804 176.300 0.288 0.000 1.293 53 D CA 0.058 54.206 54.000 0.248 0.000 0.812 53 D CB 0.376 41.370 40.800 0.325 0.000 1.439 53 D HN 0.059 nan 8.370 nan 0.000 0.555 54 V N 1.247 121.272 119.914 0.185 0.000 2.332 54 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 54 V C 2.593 178.786 176.094 0.165 0.000 1.055 54 V CA 2.303 64.699 62.300 0.160 0.000 1.038 54 V CB -0.657 31.219 31.823 0.089 0.000 0.651 54 V HN 0.557 nan 8.190 nan 0.000 0.450 55 A N -0.323 122.579 122.820 0.137 0.000 1.877 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 55 A C 2.399 180.079 177.584 0.159 0.000 1.186 55 A CA 2.574 54.677 52.037 0.110 0.000 0.620 55 A CB -1.059 18.009 19.000 0.113 0.000 0.822 55 A HN 0.494 nan 8.150 nan 0.000 0.443 56 T N -1.555 113.110 114.554 0.186 0.000 2.833 56 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 56 T C 1.374 176.063 174.700 -0.019 0.000 1.054 56 T CA 1.794 63.950 62.100 0.094 0.000 1.135 56 T CB -0.351 68.537 68.868 0.034 0.000 0.869 56 T HN 0.614 nan 8.240 nan 0.000 0.466 57 Y N -0.485 119.904 120.300 0.148 0.000 2.458 57 Y HA 0.366 4.916 4.550 -0.000 0.000 0.254 57 Y C 2.509 178.464 175.900 0.092 0.000 1.120 57 Y CA -0.096 58.095 58.100 0.152 0.000 1.282 57 Y CB 0.441 39.030 38.460 0.214 0.000 1.109 57 Y HN 0.136 nan 8.280 nan 0.000 0.526 58 S N -1.380 114.426 115.700 0.177 0.000 2.619 58 S HA 0.037 4.507 4.470 -0.000 0.000 0.238 58 S C 1.536 176.122 174.600 -0.024 0.000 1.068 58 S CA 0.058 58.305 58.200 0.078 0.000 0.926 58 S CB 0.217 63.460 63.200 0.071 0.000 0.864 58 S HN 0.179 nan 8.310 nan 0.000 0.493 59 Q N 0.426 120.165 119.800 -0.102 0.000 2.408 59 Q HA 0.220 4.560 4.340 -0.000 0.000 0.205 59 Q C -0.139 175.491 176.000 -0.617 0.000 0.919 59 Q CA 0.670 56.266 55.803 -0.345 0.000 0.932 59 Q CB 0.153 28.632 28.738 -0.432 0.000 1.058 59 Q HN 0.635 nan 8.270 nan 0.000 0.517 60 H N 0.164 119.222 119.070 -0.019 0.000 2.676 60 H HA 0.277 4.833 4.556 -0.000 0.000 0.238 60 H C -0.254 175.026 175.328 -0.080 0.000 1.276 60 H CA -0.179 55.838 56.048 -0.052 0.000 0.983 60 H CB 0.512 30.237 29.762 -0.063 0.000 2.000 60 H HN 0.204 nan 8.280 nan 0.000 0.584 61 Q N 1.476 121.271 119.800 -0.008 0.000 2.421 61 Q HA 0.198 4.538 4.340 -0.000 0.000 0.255 61 Q C -2.043 173.899 176.000 -0.096 0.000 1.013 61 Q CA -1.542 54.240 55.803 -0.035 0.000 0.895 61 Q CB 0.421 29.156 28.738 -0.005 0.000 1.271 61 Q HN 0.176 nan 8.270 nan 0.000 0.460 62 P HA -0.037 nan 4.420 nan 0.000 0.272 62 P C -1.073 176.154 177.300 -0.122 0.000 1.230 62 P CA -0.341 62.557 63.100 -0.336 0.000 0.788 62 P CB 0.406 31.667 31.700 -0.731 0.000 0.949 63 D N -1.028 119.331 120.400 -0.069 0.000 2.384 63 D HA 0.031 4.671 4.640 -0.000 0.000 0.244 63 D C 0.698 177.031 176.300 0.057 0.000 1.251 63 D CA -0.239 53.765 54.000 0.007 0.000 0.961 63 D CB -0.184 40.629 40.800 0.022 0.000 1.116 63 D HN 0.057 nan 8.370 nan 0.000 0.484 64 S N -0.772 114.960 115.700 0.052 0.000 2.399 64 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 64 S C 1.293 175.941 174.600 0.080 0.000 1.022 64 S CA 1.243 59.480 58.200 0.063 0.000 0.983 64 S CB -0.452 62.775 63.200 0.045 0.000 0.803 64 S HN 0.709 nan 8.310 nan 0.000 0.480 65 D N 0.440 120.888 120.400 0.081 0.000 2.097 65 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 65 D C 1.752 178.117 176.300 0.109 0.000 0.989 65 D CA 1.177 55.224 54.000 0.078 0.000 0.827 65 D CB -0.269 40.573 40.800 0.069 0.000 0.966 65 D HN 0.427 nan 8.370 nan 0.000 0.456 66 Y N 0.067 120.363 120.300 -0.007 0.000 2.163 66 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 66 Y C 1.957 177.840 175.900 -0.029 0.000 1.136 66 Y CA 1.083 59.171 58.100 -0.019 0.000 1.147 66 Y CB -0.516 37.930 38.460 -0.023 0.000 0.987 66 Y HN 0.022 nan 8.280 nan 0.000 0.509 67 L N 0.196 121.605 121.223 0.309 0.000 2.046 67 L HA -0.063 4.276 4.340 -0.000 0.000 0.208 67 L C 2.676 179.601 176.870 0.092 0.000 1.077 67 L CA 1.985 56.941 54.840 0.192 0.000 0.747 67 L CB -1.620 40.524 42.059 0.141 0.000 0.896 67 L HN 0.398 nan 8.230 nan 0.000 0.432 68 G N -0.629 108.218 108.800 0.078 0.000 2.459 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 68 G C 1.517 176.431 174.900 0.022 0.000 1.183 68 G CA 0.861 45.992 45.100 0.051 0.000 0.776 68 G HN 0.407 nan 8.290 nan 0.000 0.552 69 N N 0.266 118.956 118.700 -0.016 0.000 2.120 69 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 69 N C 2.099 177.557 175.510 -0.086 0.000 1.024 69 N CA 0.979 53.992 53.050 -0.062 0.000 0.852 69 N CB -0.438 37.978 38.487 -0.117 0.000 1.003 69 N HN 0.265 nan 8.380 nan 0.000 0.424 70 L N 1.526 122.660 121.223 -0.149 0.000 2.017 70 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 70 L C 2.045 178.929 176.870 0.024 0.000 1.073 70 L CA 1.325 56.057 54.840 -0.180 0.000 0.745 70 L CB -0.667 41.191 42.059 -0.335 0.000 0.894 70 L HN 0.100 nan 8.230 nan 0.000 0.432 71 L N -0.306 120.968 121.223 0.086 0.000 2.275 71 L HA -0.152 4.187 4.340 -0.000 0.000 0.215 71 L C 2.607 179.551 176.870 0.124 0.000 1.119 71 L CA 1.304 56.251 54.840 0.178 0.000 0.790 71 L CB -0.582 41.565 42.059 0.147 0.000 0.919 71 L HN 0.432 nan 8.230 nan 0.000 0.443 72 R N 0.094 120.638 120.500 0.073 0.000 2.240 72 R HA 0.043 4.382 4.340 -0.000 0.000 0.203 72 R C 1.143 177.478 176.300 0.059 0.000 1.011 72 R CA 0.397 56.530 56.100 0.055 0.000 1.007 72 R CB -0.341 29.978 30.300 0.031 0.000 0.911 72 R HN 0.275 nan 8.270 nan 0.000 0.468 73 S N 0.618 116.361 115.700 0.072 0.000 2.593 73 S HA 0.154 4.623 4.470 -0.000 0.000 0.269 73 S C 0.405 175.067 174.600 0.104 0.000 1.334 73 S CA -0.729 57.519 58.200 0.079 0.000 1.015 73 S CB 1.636 64.885 63.200 0.082 0.000 0.912 73 S HN 0.304 nan 8.310 nan 0.000 0.541 74 K N 0.219 120.671 120.400 0.088 0.000 2.379 74 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 74 K C 1.355 178.015 176.600 0.100 0.000 1.031 74 K CA 0.783 57.118 56.287 0.080 0.000 1.037 74 K CB -0.036 32.500 32.500 0.060 0.000 0.824 74 K HN 0.885 nan 8.250 nan 0.000 0.516 75 T N -1.322 113.317 114.554 0.141 0.000 3.122 75 T HA 0.146 4.496 4.350 -0.000 0.000 0.250 75 T C -0.120 174.740 174.700 0.265 0.000 1.067 75 T CA -0.384 61.827 62.100 0.184 0.000 0.966 75 T CB -0.254 68.728 68.868 0.190 0.000 1.002 75 T HN -0.018 nan 8.240 nan 0.000 0.542 76 F N 1.173 121.144 119.950 0.034 0.000 2.556 76 F HA 0.722 5.249 4.527 -0.000 0.000 0.314 76 F C -1.776 173.992 175.800 -0.054 0.000 1.106 76 F CA -2.248 55.709 58.000 -0.072 0.000 0.911 76 F CB 1.551 40.497 39.000 -0.089 0.000 1.190 76 F HN -0.011 nan 8.300 nan 0.000 0.448 77 I N 5.224 125.182 120.570 -1.019 0.000 2.478 77 I HA 0.640 4.810 4.170 -0.000 0.000 0.287 77 I C -0.987 174.606 176.117 -0.873 0.000 1.042 77 I CA -0.921 59.981 61.300 -0.664 0.000 1.067 77 I CB 1.934 39.751 38.000 -0.305 0.000 1.233 77 I HN 0.762 nan 8.210 nan 0.000 0.431 78 A N 7.187 129.714 122.820 -0.488 0.000 2.319 78 A HA 0.845 5.165 4.320 -0.000 0.000 0.310 78 A C -1.270 176.270 177.584 -0.074 0.000 1.152 78 A CA -0.387 51.517 52.037 -0.222 0.000 0.783 78 A CB 0.950 19.976 19.000 0.045 0.000 1.184 78 A HN 0.486 nan 8.150 nan 0.000 0.474 79 L N 1.629 122.823 121.223 -0.048 0.000 2.346 79 L HA 0.861 5.201 4.340 -0.000 0.000 0.274 79 L C 0.346 177.183 176.870 -0.055 0.000 1.007 79 L CA -0.295 54.531 54.840 -0.024 0.000 0.818 79 L CB 1.610 43.659 42.059 -0.017 0.000 1.284 79 L HN 0.877 nan 8.230 nan 0.000 0.424 80 A N 2.036 124.821 122.820 -0.058 0.000 2.414 80 A HA 0.958 5.278 4.320 -0.000 0.000 0.306 80 A C -1.094 176.365 177.584 -0.208 0.000 1.054 80 A CA -0.394 51.506 52.037 -0.229 0.000 0.724 80 A CB 1.671 20.445 19.000 -0.377 0.000 1.267 80 A HN 0.784 nan 8.150 nan 0.000 0.418 81 A N 1.297 123.912 122.820 -0.343 0.000 2.318 81 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 81 A C -1.096 176.274 177.584 -0.356 0.000 1.170 81 A CA -0.326 51.602 52.037 -0.182 0.000 0.810 81 A CB 0.233 19.156 19.000 -0.128 0.000 1.198 81 A HN 0.674 nan 8.150 nan 0.000 0.484 82 F N 0.582 120.479 119.950 -0.089 0.000 2.507 82 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 82 F C 0.095 175.846 175.800 -0.082 0.000 1.068 82 F CA -0.635 57.310 58.000 -0.092 0.000 0.965 82 F CB 2.193 41.154 39.000 -0.066 0.000 1.192 82 F HN 0.576 nan 8.300 nan 0.000 0.476 83 D N 1.213 121.667 120.400 0.091 0.000 2.575 83 D HA 0.234 4.874 4.640 -0.000 0.000 0.250 83 D C -0.806 175.541 176.300 0.077 0.000 1.279 83 D CA -0.209 53.826 54.000 0.059 0.000 0.925 83 D CB 0.675 41.477 40.800 0.004 0.000 1.261 83 D HN 0.460 nan 8.370 nan 0.000 0.567 84 Q N 2.934 122.778 119.800 0.073 0.000 2.475 84 Q HA -0.245 4.095 4.340 -0.000 0.000 0.280 84 Q C -0.395 175.644 176.000 0.064 0.000 1.234 84 Q CA 1.356 57.192 55.803 0.055 0.000 0.873 84 Q CB -1.752 27.017 28.738 0.051 0.000 1.256 84 Q HN 0.951 nan 8.270 nan 0.000 0.475 85 E N -3.951 116.307 120.200 0.096 0.000 3.070 85 E HA -0.251 4.098 4.350 -0.000 0.000 0.285 85 E C -0.114 176.627 176.600 0.235 0.000 0.972 85 E CA 0.812 57.286 56.400 0.123 0.000 0.915 85 E CB -1.276 28.437 29.700 0.021 0.000 1.466 85 E HN 0.627 nan 8.360 nan 0.000 0.432 86 A N 0.530 123.465 122.820 0.192 0.000 2.342 86 A HA 0.586 4.906 4.320 -0.000 0.000 0.323 86 A C 0.193 177.731 177.584 -0.077 0.000 1.125 86 A CA -0.498 51.584 52.037 0.074 0.000 0.785 86 A CB 1.405 20.407 19.000 0.003 0.000 1.221 86 A HN 0.063 nan 8.150 nan 0.000 0.463 87 V N 3.210 122.975 119.914 -0.248 0.000 2.450 87 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 87 V C 1.169 177.011 176.094 -0.420 0.000 1.019 87 V CA 0.923 62.895 62.300 -0.546 0.000 1.062 87 V CB 0.632 32.152 31.823 -0.505 0.000 0.979 87 V HN 1.059 nan 8.190 nan 0.000 0.477 88 V N 1.812 121.452 119.914 -0.458 0.000 3.432 88 V HA 0.724 4.844 4.120 -0.000 0.000 0.298 88 V C 0.604 176.478 176.094 -0.366 0.000 1.464 88 V CA 0.475 62.499 62.300 -0.460 0.000 1.046 88 V CB 0.318 31.715 31.823 -0.710 0.000 0.887 88 V HN 0.877 nan 8.190 nan 0.000 0.441 89 G N -0.459 108.122 108.800 -0.366 0.000 2.755 89 G HA2 0.815 4.775 3.960 -0.000 0.000 0.297 89 G HA3 0.815 4.775 3.960 -0.000 0.000 0.297 89 G C -1.254 173.454 174.900 -0.319 0.000 1.441 89 G CA 0.023 44.958 45.100 -0.275 0.000 0.964 89 G HN 1.010 nan 8.290 nan 0.000 0.540 90 A N 1.030 123.685 122.820 -0.275 0.000 2.549 90 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 90 A C -1.600 176.021 177.584 0.062 0.000 1.061 90 A CA -0.650 51.218 52.037 -0.283 0.000 0.690 90 A CB 1.981 20.515 19.000 -0.777 0.000 1.287 90 A HN 1.634 nan 8.150 nan 0.000 0.402 91 L N 1.523 122.834 121.223 0.146 0.000 2.476 91 L HA 0.804 5.144 4.340 -0.000 0.000 0.269 91 L C -0.531 176.464 176.870 0.208 0.000 0.965 91 L CA -0.475 54.514 54.840 0.249 0.000 0.845 91 L CB 1.754 43.876 42.059 0.106 0.000 1.259 91 L HN 1.090 nan 8.230 nan 0.000 0.403 92 A N 4.243 127.231 122.820 0.280 0.000 2.318 92 A HA 0.949 5.268 4.320 -0.000 0.000 0.317 92 A C -0.770 176.818 177.584 0.007 0.000 1.159 92 A CA 0.020 52.112 52.037 0.092 0.000 0.799 92 A CB 1.466 20.680 19.000 0.356 0.000 1.194 92 A HN 0.940 nan 8.150 nan 0.000 0.479 93 A N 1.818 124.465 122.820 -0.288 0.000 2.498 93 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 93 A C -1.565 175.856 177.584 -0.271 0.000 1.075 93 A CA -0.457 51.520 52.037 -0.099 0.000 0.714 93 A CB 0.946 19.939 19.000 -0.011 0.000 1.299 93 A HN 0.761 nan 8.150 nan 0.000 0.407 94 Y N -0.044 120.377 120.300 0.201 0.000 2.446 94 Y HA 0.549 5.098 4.550 -0.000 0.000 0.338 94 Y C 0.070 176.080 175.900 0.184 0.000 1.055 94 Y CA -0.700 57.528 58.100 0.213 0.000 1.101 94 Y CB 2.248 40.844 38.460 0.227 0.000 1.221 94 Y HN 0.394 nan 8.280 nan 0.000 0.460 95 V N 4.664 124.760 119.914 0.303 0.000 2.370 95 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 95 V C -0.392 175.834 176.094 0.220 0.000 1.023 95 V CA -0.884 61.548 62.300 0.220 0.000 0.857 95 V CB 1.190 33.098 31.823 0.142 0.000 0.985 95 V HN 0.552 nan 8.190 nan 0.000 0.443 96 L N 7.074 128.426 121.223 0.215 0.000 2.262 96 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 96 L C -2.472 174.485 176.870 0.145 0.000 1.035 96 L CA -1.668 53.268 54.840 0.160 0.000 0.820 96 L CB 1.621 43.758 42.059 0.130 0.000 1.204 96 L HN 0.404 nan 8.230 nan 0.000 0.424 97 P HA 0.110 nan 4.420 nan 0.000 0.275 97 P C -0.426 176.946 177.300 0.120 0.000 1.276 97 P CA -0.324 62.843 63.100 0.112 0.000 0.782 97 P CB 0.616 32.375 31.700 0.098 0.000 0.851 98 K N 2.605 123.055 120.400 0.084 0.000 2.276 98 K HA 0.151 4.471 4.320 -0.000 0.000 0.259 98 K C 0.699 177.307 176.600 0.012 0.000 1.001 98 K CA 0.259 56.540 56.287 -0.011 0.000 0.927 98 K CB 0.085 32.535 32.500 -0.083 0.000 0.969 98 K HN 0.366 nan 8.250 nan 0.000 0.490 99 F N 0.425 120.397 119.950 0.036 0.000 2.559 99 F HA 0.190 4.717 4.527 -0.000 0.000 0.286 99 F C 1.742 177.552 175.800 0.017 0.000 1.108 99 F CA -0.086 57.926 58.000 0.020 0.000 1.436 99 F CB -0.398 38.608 39.000 0.010 0.000 1.130 99 F HN 0.606 nan 8.300 nan 0.000 0.584 100 E N 1.457 121.434 120.200 -0.371 0.000 2.216 100 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 100 E C 0.002 176.544 176.600 -0.096 0.000 0.988 100 E CA 0.690 57.004 56.400 -0.144 0.000 0.834 100 E CB -0.180 29.388 29.700 -0.220 0.000 0.772 100 E HN 0.632 nan 8.360 nan 0.000 0.479 101 Q N 0.187 119.911 119.800 -0.126 0.000 2.418 101 Q HA 0.334 4.673 4.340 -0.000 0.000 0.282 101 Q C -2.655 173.313 176.000 -0.054 0.000 1.044 101 Q CA -2.204 53.548 55.803 -0.085 0.000 0.813 101 Q CB 2.883 31.547 28.738 -0.125 0.000 1.428 101 Q HN -0.038 nan 8.270 nan 0.000 0.402 102 P HA 0.015 nan 4.420 nan 0.000 0.241 102 P C -1.162 176.138 177.300 0.000 0.000 1.760 102 P CA 0.382 63.480 63.100 -0.003 0.000 1.081 102 P CB -0.223 31.477 31.700 -0.001 0.000 1.975 103 R N -0.074 120.435 120.500 0.015 0.000 2.817 103 R HA 0.780 5.119 4.340 -0.000 0.000 0.268 103 R C -1.057 175.334 176.300 0.152 0.000 1.027 103 R CA -0.896 55.246 56.100 0.071 0.000 0.928 103 R CB 1.052 31.342 30.300 -0.016 0.000 1.228 103 R HN 0.131 nan 8.270 nan 0.000 0.469 104 S N -0.346 115.498 115.700 0.240 0.000 2.570 104 S HA 0.512 4.981 4.470 -0.000 0.000 0.286 104 S C -0.987 173.713 174.600 0.167 0.000 1.099 104 S CA -1.000 57.316 58.200 0.194 0.000 0.913 104 S CB 2.200 65.478 63.200 0.131 0.000 1.085 104 S HN 0.677 nan 8.310 nan 0.000 0.480 105 E N 1.332 121.612 120.200 0.134 0.000 2.238 105 E HA 0.513 4.862 4.350 -0.000 0.000 0.267 105 E C -0.922 175.751 176.600 0.122 0.000 0.887 105 E CA -0.932 55.486 56.400 0.030 0.000 0.769 105 E CB 1.575 31.370 29.700 0.158 0.000 1.187 105 E HN 0.493 nan 8.360 nan 0.000 0.416 106 I N 2.678 123.238 120.570 -0.017 0.000 2.377 106 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 106 I C -0.844 175.262 176.117 -0.018 0.000 0.987 106 I CA -0.710 60.629 61.300 0.065 0.000 1.185 106 I CB 0.285 38.287 38.000 0.003 0.000 1.341 106 I HN 0.525 nan 8.210 nan 0.000 0.455 107 Y N 5.582 125.968 120.300 0.143 0.000 2.326 107 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 107 Y C 0.438 176.494 175.900 0.260 0.000 0.962 107 Y CA -0.724 57.480 58.100 0.173 0.000 1.167 107 Y CB 1.526 39.974 38.460 -0.020 0.000 1.148 107 Y HN 0.352 nan 8.280 nan 0.000 0.463 108 I N 4.557 125.336 120.570 0.347 0.000 2.421 108 I HA -0.075 4.095 4.170 -0.000 0.000 0.291 108 I C 0.539 176.902 176.117 0.410 0.000 1.089 108 I CA 0.252 61.728 61.300 0.294 0.000 1.354 108 I CB 0.405 38.514 38.000 0.183 0.000 1.413 108 I HN 0.752 nan 8.210 nan 0.000 0.513 109 Y N 5.440 125.934 120.300 0.324 0.000 2.177 109 Y HA 0.030 4.579 4.550 -0.000 0.000 0.291 109 Y C 0.659 176.651 175.900 0.154 0.000 1.117 109 Y CA 1.098 59.404 58.100 0.343 0.000 1.114 109 Y CB 0.476 39.196 38.460 0.434 0.000 1.017 109 Y HN 0.440 nan 8.280 nan 0.000 0.505 110 D N 0.395 120.996 120.400 0.335 0.000 2.498 110 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 110 D C -1.473 174.922 176.300 0.157 0.000 1.070 110 D CA -0.227 53.825 54.000 0.086 0.000 0.842 110 D CB 2.134 42.704 40.800 -0.383 0.000 1.361 110 D HN 0.163 nan 8.370 nan 0.000 0.484 111 L N 1.362 122.763 121.223 0.297 0.000 2.470 111 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 111 L C -1.753 175.332 176.870 0.358 0.000 0.964 111 L CA -0.370 54.670 54.840 0.333 0.000 0.839 111 L CB 1.477 43.649 42.059 0.188 0.000 1.276 111 L HN 0.561 nan 8.230 nan 0.000 0.403 112 A N 4.282 127.280 122.820 0.296 0.000 2.589 112 A HA 0.777 5.096 4.320 -0.000 0.000 0.296 112 A C -1.925 175.643 177.584 -0.027 0.000 1.062 112 A CA -0.424 51.667 52.037 0.090 0.000 0.686 112 A CB 2.143 21.052 19.000 -0.152 0.000 1.282 112 A HN 0.358 nan 8.150 nan 0.000 0.404 113 V N 0.993 120.883 119.914 -0.039 0.000 2.680 113 V HA 0.595 4.715 4.120 -0.000 0.000 0.309 113 V C 0.954 177.008 176.094 -0.066 0.000 1.052 113 V CA -0.499 61.762 62.300 -0.066 0.000 0.908 113 V CB 1.934 33.747 31.823 -0.017 0.000 1.001 113 V HN 1.166 nan 8.190 nan 0.000 0.431 114 S N 3.039 118.682 115.700 -0.096 0.000 2.573 114 S HA 0.041 4.511 4.470 -0.000 0.000 0.297 114 S C 1.581 176.216 174.600 0.058 0.000 1.280 114 S CA 0.478 58.656 58.200 -0.037 0.000 1.061 114 S CB 0.705 63.871 63.200 -0.056 0.000 0.812 114 S HN 1.142 nan 8.310 nan 0.000 0.500 115 G N 3.299 112.121 108.800 0.036 0.000 2.462 115 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 115 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 115 G C 1.010 175.935 174.900 0.042 0.000 1.121 115 G CA 0.612 45.733 45.100 0.034 0.000 0.758 115 G HN 0.863 nan 8.290 nan 0.000 0.559 116 E N -0.545 119.703 120.200 0.080 0.000 2.479 116 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 116 E C 0.305 176.796 176.600 -0.183 0.000 1.049 116 E CA 0.057 56.438 56.400 -0.033 0.000 0.870 116 E CB 0.207 29.868 29.700 -0.065 0.000 0.944 116 E HN 0.571 nan 8.360 nan 0.000 0.492 117 H N -0.274 118.778 119.070 -0.029 0.000 2.575 117 H HA 0.206 4.761 4.556 -0.000 0.000 0.256 117 H C -0.262 175.052 175.328 -0.024 0.000 1.162 117 H CA -0.470 55.561 56.048 -0.027 0.000 0.969 117 H CB 0.260 30.000 29.762 -0.037 0.000 1.796 117 H HN -0.183 nan 8.280 nan 0.000 0.607 118 R N 1.331 121.866 120.500 0.059 0.000 2.641 118 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 118 R C 0.555 176.867 176.300 0.020 0.000 1.074 118 R CA -0.287 55.835 56.100 0.036 0.000 1.133 118 R CB 0.345 30.658 30.300 0.023 0.000 1.029 118 R HN 0.397 nan 8.270 nan 0.000 0.488 119 R N 1.031 121.542 120.500 0.018 0.000 3.651 119 R HA -0.203 4.136 4.340 -0.000 0.000 0.292 119 R C 0.092 176.398 176.300 0.010 0.000 1.161 119 R CA 0.793 56.900 56.100 0.010 0.000 0.787 119 R CB -1.839 28.463 30.300 0.005 0.000 1.249 119 R HN 0.727 nan 8.270 nan 0.000 0.476 120 Q N -0.522 119.289 119.800 0.019 0.000 2.217 120 Q HA 0.224 4.564 4.340 -0.000 0.000 0.217 120 Q C 1.131 177.141 176.000 0.017 0.000 0.844 120 Q CA 0.548 56.363 55.803 0.021 0.000 0.957 120 Q CB 1.061 29.823 28.738 0.040 0.000 1.127 120 Q HN 0.611 nan 8.270 nan 0.000 0.503 121 G N 1.016 109.823 108.800 0.013 0.000 2.132 121 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.234 121 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.234 121 G C 0.638 175.541 174.900 0.005 0.000 0.989 121 G CA 0.306 45.410 45.100 0.007 0.000 0.676 121 G HN 0.365 nan 8.290 nan 0.000 0.522 122 I N 0.480 121.055 120.570 0.008 0.000 2.202 122 I HA -0.069 4.101 4.170 -0.000 0.000 0.242 122 I C 3.122 179.234 176.117 -0.008 0.000 1.091 122 I CA 1.639 62.937 61.300 -0.003 0.000 1.368 122 I CB -0.529 37.464 38.000 -0.012 0.000 1.058 122 I HN 0.319 nan 8.210 nan 0.000 0.410 123 A N 0.594 123.414 122.820 -0.000 0.000 1.865 123 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 123 A C 2.379 179.965 177.584 0.004 0.000 1.191 123 A CA 2.602 54.643 52.037 0.007 0.000 0.623 123 A CB -1.266 17.744 19.000 0.017 0.000 0.826 123 A HN 0.383 nan 8.150 nan 0.000 0.444 124 T N 0.335 114.890 114.554 0.001 0.000 2.737 124 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 124 T C 2.085 176.782 174.700 -0.005 0.000 1.040 124 T CA 1.781 63.880 62.100 -0.002 0.000 1.142 124 T CB -0.418 68.448 68.868 -0.004 0.000 0.861 124 T HN 0.628 nan 8.240 nan 0.000 0.456 125 A N 0.710 123.526 122.820 -0.006 0.000 1.929 125 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 125 A C 2.287 179.865 177.584 -0.010 0.000 1.176 125 A CA 0.829 52.860 52.037 -0.011 0.000 0.628 125 A CB -0.621 18.373 19.000 -0.009 0.000 0.816 125 A HN 0.461 nan 8.150 nan 0.000 0.444 126 L N -0.501 120.718 121.223 -0.007 0.000 2.056 126 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 126 L C 2.427 179.299 176.870 0.004 0.000 1.078 126 L CA 1.095 55.933 54.840 -0.003 0.000 0.749 126 L CB -0.428 41.630 42.059 -0.002 0.000 0.901 126 L HN 0.371 nan 8.230 nan 0.000 0.433 127 I N -0.148 120.425 120.570 0.005 0.000 2.286 127 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 127 I C 2.175 178.293 176.117 0.003 0.000 1.115 127 I CA 1.015 62.319 61.300 0.005 0.000 1.392 127 I CB -0.361 37.639 38.000 0.001 0.000 1.065 127 I HN 0.364 nan 8.210 nan 0.000 0.418 128 N N 0.736 119.435 118.700 -0.002 0.000 2.188 128 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 128 N C 1.842 177.357 175.510 0.008 0.000 1.018 128 N CA 1.109 54.158 53.050 -0.001 0.000 0.858 128 N CB -0.316 38.161 38.487 -0.017 0.000 0.989 128 N HN 0.228 nan 8.380 nan 0.000 0.426 129 L N 1.382 122.603 121.223 -0.003 0.000 2.093 129 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 129 L C 1.982 178.887 176.870 0.058 0.000 1.085 129 L CA 1.165 56.011 54.840 0.010 0.000 0.755 129 L CB -0.695 41.362 42.059 -0.002 0.000 0.904 129 L HN 0.120 nan 8.230 nan 0.000 0.435 130 L N -0.245 120.997 121.223 0.031 0.000 2.046 130 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 130 L C 2.413 179.303 176.870 0.034 0.000 1.077 130 L CA 1.889 56.742 54.840 0.023 0.000 0.747 130 L CB -0.779 41.284 42.059 0.007 0.000 0.896 130 L HN 0.411 nan 8.230 nan 0.000 0.432 131 K N -1.305 119.118 120.400 0.038 0.000 2.103 131 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 131 K C 1.996 178.639 176.600 0.072 0.000 1.048 131 K CA 1.519 57.827 56.287 0.035 0.000 0.930 131 K CB -0.221 32.298 32.500 0.032 0.000 0.716 131 K HN 0.370 nan 8.250 nan 0.000 0.444 132 H N 1.227 120.289 119.070 -0.013 0.000 2.299 132 H HA -0.060 4.496 4.556 -0.000 0.000 0.302 132 H C 1.922 177.246 175.328 -0.006 0.000 1.078 132 H CA 1.543 57.586 56.048 -0.008 0.000 1.323 132 H CB 0.221 29.980 29.762 -0.005 0.000 1.381 132 H HN 0.106 nan 8.280 nan 0.000 0.498 133 E N 0.184 120.441 120.200 0.094 0.000 2.085 133 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 133 E C 2.368 178.964 176.600 -0.008 0.000 0.994 133 E CA 0.957 57.373 56.400 0.026 0.000 0.801 133 E CB -0.560 29.155 29.700 0.025 0.000 0.743 133 E HN 0.567 nan 8.360 nan 0.000 0.453 134 A N 2.116 124.933 122.820 -0.004 0.000 1.858 134 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 134 A C 2.113 179.684 177.584 -0.021 0.000 1.190 134 A CA 1.726 53.756 52.037 -0.012 0.000 0.617 134 A CB -0.721 18.267 19.000 -0.020 0.000 0.827 134 A HN 0.242 nan 8.150 nan 0.000 0.443 135 N N 0.709 119.385 118.700 -0.040 0.000 2.104 135 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 135 N C 1.798 177.267 175.510 -0.069 0.000 1.024 135 N CA 1.801 54.817 53.050 -0.056 0.000 0.853 135 N CB -0.328 38.108 38.487 -0.086 0.000 1.008 135 N HN 0.367 nan 8.380 nan 0.000 0.424 136 A N 0.243 123.003 122.820 -0.100 0.000 2.121 136 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 136 A C 2.029 179.593 177.584 -0.034 0.000 1.154 136 A CA 0.606 52.593 52.037 -0.083 0.000 0.679 136 A CB -0.275 18.665 19.000 -0.099 0.000 0.795 136 A HN 0.340 nan 8.150 nan 0.000 0.458 137 L N -2.053 119.159 121.223 -0.018 0.000 2.513 137 L HA 0.340 4.680 4.340 -0.000 0.000 0.222 137 L C 1.630 178.511 176.870 0.019 0.000 1.096 137 L CA 1.502 56.346 54.840 0.007 0.000 0.857 137 L CB 0.077 42.145 42.059 0.015 0.000 1.026 137 L HN 0.605 nan 8.230 nan 0.000 0.469 138 G N -1.114 107.695 108.800 0.015 0.000 2.195 138 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 138 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 138 G C 0.669 175.610 174.900 0.068 0.000 0.984 138 G CA 0.187 45.307 45.100 0.035 0.000 0.633 138 G HN 0.804 nan 8.290 nan 0.000 0.525 139 A N 0.309 123.162 122.820 0.055 0.000 2.580 139 A HA 0.430 4.750 4.320 -0.000 0.000 0.244 139 A C 0.840 178.459 177.584 0.059 0.000 1.045 139 A CA 1.358 53.429 52.037 0.056 0.000 0.761 139 A CB -0.195 18.804 19.000 -0.001 0.000 0.962 139 A HN 1.723 nan 8.150 nan 0.000 0.512 140 Y N 1.674 121.973 120.300 -0.002 0.000 2.482 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.270 140 Y C 0.210 176.090 175.900 -0.033 0.000 1.152 140 Y CA 0.053 58.144 58.100 -0.015 0.000 1.292 140 Y CB -0.211 38.243 38.460 -0.010 0.000 1.070 140 Y HN 0.543 nan 8.280 nan 0.000 0.528 141 V N 1.011 120.534 119.914 -0.652 0.000 3.147 141 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 141 V C -1.694 174.142 176.094 -0.429 0.000 1.302 141 V CA -1.412 60.536 62.300 -0.587 0.000 1.015 141 V CB 2.496 33.829 31.823 -0.817 0.000 1.086 141 V HN 0.119 nan 8.190 nan 0.000 0.437 142 I N 4.928 125.246 120.570 -0.420 0.000 2.533 142 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 142 I C -1.519 174.329 176.117 -0.449 0.000 1.056 142 I CA -0.556 60.557 61.300 -0.312 0.000 1.057 142 I CB 2.177 40.069 38.000 -0.180 0.000 1.240 142 I HN 0.567 nan 8.210 nan 0.000 0.423 143 Y N 4.265 124.351 120.300 -0.357 0.000 2.509 143 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 143 Y C -0.167 175.731 175.900 -0.003 0.000 1.038 143 Y CA -0.923 57.040 58.100 -0.228 0.000 1.089 143 Y CB 2.066 40.274 38.460 -0.420 0.000 1.241 143 Y HN 0.109 nan 8.280 nan 0.000 0.468 144 V N 1.523 121.575 119.914 0.229 0.000 2.656 144 V HA 0.302 4.421 4.120 -0.000 0.000 0.307 144 V C -0.549 175.605 176.094 0.100 0.000 1.051 144 V CA -1.347 61.050 62.300 0.161 0.000 0.893 144 V CB 1.738 33.585 31.823 0.040 0.000 0.999 144 V HN 0.706 nan 8.190 nan 0.000 0.426 145 Q N 2.578 122.335 119.800 -0.072 0.000 2.262 145 Q HA 0.426 4.766 4.340 -0.000 0.000 0.272 145 Q C 0.438 176.218 176.000 -0.366 0.000 1.076 145 Q CA -0.263 55.203 55.803 -0.562 0.000 0.905 145 Q CB 0.881 29.261 28.738 -0.597 0.000 1.182 145 Q HN 0.999 nan 8.270 nan 0.000 0.390 146 A N 4.958 127.557 122.820 -0.369 0.000 2.553 146 A HA -0.032 4.288 4.320 -0.000 0.000 0.258 146 A C -0.296 177.128 177.584 -0.266 0.000 1.069 146 A CA 0.265 52.150 52.037 -0.253 0.000 0.767 146 A CB -0.071 18.822 19.000 -0.178 0.000 0.997 146 A HN 0.775 nan 8.150 nan 0.000 0.512 147 D N 2.687 122.917 120.400 -0.283 0.000 2.460 147 D HA 0.298 4.938 4.640 -0.000 0.000 0.232 147 D C -0.835 175.297 176.300 -0.281 0.000 1.079 147 D CA -0.332 53.526 54.000 -0.237 0.000 0.864 147 D CB 0.543 41.245 40.800 -0.163 0.000 1.048 147 D HN 0.438 nan 8.370 nan 0.000 0.523 148 Y N 1.428 121.682 120.300 -0.076 0.000 2.527 148 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 148 Y C 2.072 177.937 175.900 -0.058 0.000 1.138 148 Y CA 0.117 58.187 58.100 -0.051 0.000 1.228 148 Y CB 1.069 39.501 38.460 -0.047 0.000 1.252 148 Y HN 0.691 nan 8.280 nan 0.000 0.531 149 G N 0.844 109.656 108.800 0.019 0.000 5.359 149 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.333 149 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.333 149 G C 1.257 176.132 174.900 -0.041 0.000 1.365 149 G CA 0.892 45.960 45.100 -0.053 0.000 1.008 149 G HN 0.320 nan 8.290 nan 0.000 0.816 150 D N 2.422 122.826 120.400 0.007 0.000 2.640 150 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 150 D C 0.612 176.905 176.300 -0.013 0.000 1.063 150 D CA 1.489 55.491 54.000 0.003 0.000 0.923 150 D CB -0.822 39.986 40.800 0.013 0.000 0.883 150 D HN 0.653 nan 8.370 nan 0.000 0.463 151 D N 2.338 122.730 120.400 -0.014 0.000 2.999 151 D HA -0.078 4.561 4.640 -0.000 0.000 0.276 151 D C -0.654 175.624 176.300 -0.037 0.000 1.481 151 D CA -0.079 53.905 54.000 -0.027 0.000 1.095 151 D CB 0.573 41.347 40.800 -0.043 0.000 1.165 151 D HN 0.319 nan 8.370 nan 0.000 0.599 152 P HA -0.104 nan 4.420 nan 0.000 0.209 152 P C 0.698 177.991 177.300 -0.012 0.000 1.203 152 P CA 0.602 63.693 63.100 -0.014 0.000 0.916 152 P CB 0.353 32.048 31.700 -0.007 0.000 0.763 153 A N -0.462 122.352 122.820 -0.010 0.000 2.460 153 A HA 0.385 4.705 4.320 -0.000 0.000 0.258 153 A C 0.409 177.990 177.584 -0.005 0.000 1.300 153 A CA -0.088 51.946 52.037 -0.005 0.000 0.913 153 A CB -0.264 18.734 19.000 -0.004 0.000 1.031 153 A HN 0.088 nan 8.150 nan 0.000 0.512 154 V N 1.181 121.087 119.914 -0.013 0.000 2.380 154 V HA 0.518 4.638 4.120 -0.000 0.000 0.272 154 V C 0.221 176.295 176.094 -0.034 0.000 1.011 154 V CA -0.514 61.779 62.300 -0.011 0.000 0.826 154 V CB 0.720 32.539 31.823 -0.006 0.000 1.040 154 V HN 0.485 nan 8.190 nan 0.000 0.441 155 A N 4.955 127.760 122.820 -0.025 0.000 2.328 155 A HA 0.822 5.141 4.320 -0.000 0.000 0.284 155 A C -0.822 176.730 177.584 -0.052 0.000 1.160 155 A CA -0.190 51.799 52.037 -0.080 0.000 0.818 155 A CB 0.872 19.888 19.000 0.027 0.000 1.087 155 A HN 0.759 nan 8.150 nan 0.000 0.504 156 L N 2.612 123.697 121.223 -0.230 0.000 2.381 156 L HA 0.807 5.147 4.340 -0.000 0.000 0.268 156 L C -1.684 174.983 176.870 -0.338 0.000 0.997 156 L CA -0.479 54.293 54.840 -0.113 0.000 0.818 156 L CB 1.601 43.627 42.059 -0.055 0.000 1.310 156 L HN 0.621 nan 8.230 nan 0.000 0.416 157 Y N 1.659 121.996 120.300 0.062 0.000 2.477 157 Y HA 0.735 5.285 4.550 -0.000 0.000 0.347 157 Y C -0.128 175.885 175.900 0.188 0.000 0.981 157 Y CA -0.694 57.483 58.100 0.128 0.000 1.033 157 Y CB 2.681 41.260 38.460 0.198 0.000 1.245 157 Y HN 0.546 nan 8.280 nan 0.000 0.455 158 T N 2.557 117.292 114.554 0.302 0.000 2.893 158 T HA 0.310 4.660 4.350 -0.000 0.000 0.291 158 T C -0.791 173.969 174.700 0.100 0.000 1.028 158 T CA -1.168 61.051 62.100 0.199 0.000 0.995 158 T CB 1.583 70.483 68.868 0.054 0.000 1.051 158 T HN 0.456 nan 8.240 nan 0.000 0.470 159 K N 2.750 123.084 120.400 -0.109 0.000 2.401 159 K HA 0.384 4.704 4.320 -0.000 0.000 0.278 159 K C -0.395 176.039 176.600 -0.277 0.000 1.018 159 K CA -0.363 55.619 56.287 -0.508 0.000 0.981 159 K CB 0.481 32.684 32.500 -0.495 0.000 0.933 159 K HN 0.524 nan 8.250 nan 0.000 0.477 160 L N 0.000 121.042 121.223 -0.302 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 160 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502