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 2fbn_1_B DATA FIRST_RESID 25 DATA SEQUENCE SIYDYTDEEK VQSAFDIKEE GNEFFKKNEI NEAIVKYKEA LDFFIHTEEW DATA SEQUENCE DDQILLDKKK NIEISCNLNL ATCYNKNKDY PKAIDHASKV LKIDKNNVKA DATA SEQUENCE LYKLGVANMY FGFLEEAKEN LYKAASLNPN NLDIRNSYEL CVNKLKEARK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.809 174.600 0.349 0.000 1.055 25 S CA 0.000 58.327 58.200 0.211 0.000 1.107 25 S CB 0.000 63.287 63.200 0.145 0.000 0.593 26 I N 0.959 121.653 120.570 0.207 0.000 2.530 26 I HA -0.038 4.131 4.170 -0.000 0.000 0.257 26 I C 1.868 178.192 176.117 0.344 0.000 1.179 26 I CA 1.471 62.886 61.300 0.192 0.000 1.440 26 I CB -0.692 37.281 38.000 -0.045 0.000 1.087 26 I HN 0.726 nan 8.210 nan 0.000 0.440 27 Y N 1.054 121.466 120.300 0.186 0.000 2.256 27 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 27 Y C 1.818 177.817 175.900 0.165 0.000 1.155 27 Y CA 1.908 60.099 58.100 0.152 0.000 1.203 27 Y CB -0.214 38.304 38.460 0.096 0.000 0.980 27 Y HN 0.267 nan 8.280 nan 0.000 0.530 28 D N -1.166 119.398 120.400 0.274 0.000 2.328 28 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 28 D C -0.819 175.445 176.300 -0.060 0.000 1.066 28 D CA 0.464 54.513 54.000 0.082 0.000 0.861 28 D CB -0.257 40.558 40.800 0.024 0.000 0.912 28 D HN 0.290 nan 8.370 nan 0.000 0.521 29 Y N 0.847 121.185 120.300 0.065 0.000 2.331 29 Y HA 0.169 4.718 4.550 -0.001 0.000 0.338 29 Y C 1.275 177.209 175.900 0.055 0.000 0.992 29 Y CA -1.036 57.120 58.100 0.094 0.000 1.121 29 Y CB 1.197 39.779 38.460 0.204 0.000 1.184 29 Y HN -0.241 nan 8.280 nan 0.000 0.469 30 T N -1.816 112.828 114.554 0.150 0.000 2.813 30 T HA 0.023 4.373 4.350 -0.000 0.000 0.297 30 T C 0.756 175.539 174.700 0.138 0.000 1.036 30 T CA -0.568 61.584 62.100 0.086 0.000 1.044 30 T CB 0.779 69.659 68.868 0.021 0.000 0.993 30 T HN 0.560 nan 8.240 nan 0.000 0.535 31 D N 0.378 120.804 120.400 0.044 0.000 2.123 31 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 31 D C 2.125 178.410 176.300 -0.025 0.000 0.992 31 D CA 1.194 55.180 54.000 -0.023 0.000 0.833 31 D CB -0.114 40.397 40.800 -0.482 0.000 0.954 31 D HN 0.647 nan 8.370 nan 0.000 0.455 32 E N 0.768 120.931 120.200 -0.062 0.000 2.077 32 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 32 E C 2.027 178.661 176.600 0.058 0.000 0.989 32 E CA 0.730 57.116 56.400 -0.023 0.000 0.800 32 E CB -0.186 29.489 29.700 -0.041 0.000 0.746 32 E HN 0.515 nan 8.360 nan 0.000 0.452 33 E N 0.740 121.000 120.200 0.100 0.000 2.150 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 33 E C 2.058 178.763 176.600 0.176 0.000 0.985 33 E CA 0.775 57.271 56.400 0.160 0.000 0.814 33 E CB 0.043 29.873 29.700 0.217 0.000 0.752 33 E HN 0.166 nan 8.360 nan 0.000 0.466 34 K N 0.324 120.858 120.400 0.223 0.000 2.026 34 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 34 K C 2.171 178.759 176.600 -0.020 0.000 1.048 34 K CA 1.221 57.583 56.287 0.125 0.000 0.929 34 K CB -0.126 32.619 32.500 0.409 0.000 0.713 34 K HN -0.015 nan 8.250 nan 0.000 0.439 35 V N 1.915 121.971 119.914 0.237 0.000 2.343 35 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 35 V C 2.254 178.422 176.094 0.123 0.000 1.051 35 V CA 1.738 64.216 62.300 0.296 0.000 1.036 35 V CB -0.515 31.524 31.823 0.360 0.000 0.654 35 V HN 0.359 nan 8.190 nan 0.000 0.451 36 Q N -0.387 119.447 119.800 0.056 0.000 2.084 36 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 36 Q C 2.525 178.519 176.000 -0.011 0.000 0.978 36 Q CA 1.911 57.746 55.803 0.054 0.000 0.844 36 Q CB -0.272 28.488 28.738 0.037 0.000 0.898 36 Q HN 0.576 nan 8.270 nan 0.000 0.426 37 S N 0.733 116.292 115.700 -0.234 0.000 2.356 37 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 37 S C 2.085 176.359 174.600 -0.542 0.000 1.032 37 S CA 0.991 58.882 58.200 -0.516 0.000 1.005 37 S CB -0.307 62.201 63.200 -1.153 0.000 0.867 37 S HN 0.505 nan 8.310 nan 0.000 0.449 38 A N 0.993 123.471 122.820 -0.569 0.000 1.908 38 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 38 A C 1.907 179.480 177.584 -0.018 0.000 1.181 38 A CA 1.596 53.460 52.037 -0.289 0.000 0.627 38 A CB -0.904 17.854 19.000 -0.404 0.000 0.818 38 A HN 0.510 nan 8.150 nan 0.000 0.445 39 F N 1.341 121.262 119.950 -0.048 0.000 2.102 39 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 39 F C 1.779 177.575 175.800 -0.007 0.000 1.105 39 F CA 2.203 60.213 58.000 0.016 0.000 1.239 39 F CB -0.273 38.746 39.000 0.031 0.000 0.991 39 F HN 0.241 nan 8.300 nan 0.000 0.474 40 D N 0.611 120.972 120.400 -0.065 0.000 2.123 40 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 40 D C 2.408 178.603 176.300 -0.175 0.000 0.992 40 D CA 1.862 55.777 54.000 -0.142 0.000 0.833 40 D CB -0.392 40.394 40.800 -0.024 0.000 0.954 40 D HN 0.388 nan 8.370 nan 0.000 0.455 41 I N 0.466 120.958 120.570 -0.130 0.000 2.406 41 I HA -0.155 4.015 4.170 -0.000 0.000 0.249 41 I C 2.417 178.475 176.117 -0.099 0.000 1.122 41 I CA 0.578 61.831 61.300 -0.080 0.000 1.431 41 I CB -0.104 37.883 38.000 -0.022 0.000 1.087 41 I HN -0.092 nan 8.210 nan 0.000 0.424 42 K N 1.293 121.638 120.400 -0.092 0.000 2.057 42 K HA -0.203 4.116 4.320 -0.000 0.000 0.207 42 K C 1.823 178.353 176.600 -0.116 0.000 1.049 42 K CA 1.574 57.851 56.287 -0.016 0.000 0.931 42 K CB -0.050 32.471 32.500 0.034 0.000 0.714 42 K HN 0.279 nan 8.250 nan 0.000 0.440 43 E N 0.841 120.863 120.200 -0.297 0.000 2.110 43 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 43 E C 1.995 178.490 176.600 -0.175 0.000 0.988 43 E CA 1.105 57.335 56.400 -0.282 0.000 0.804 43 E CB -0.067 29.376 29.700 -0.428 0.000 0.745 43 E HN 0.486 nan 8.360 nan 0.000 0.458 44 E N 0.159 120.265 120.200 -0.157 0.000 2.077 44 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 44 E C 2.187 178.749 176.600 -0.063 0.000 0.989 44 E CA 1.021 57.355 56.400 -0.110 0.000 0.800 44 E CB -0.282 29.401 29.700 -0.027 0.000 0.746 44 E HN 0.303 nan 8.360 nan 0.000 0.452 45 G N 1.362 110.059 108.800 -0.173 0.000 2.418 45 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 45 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 45 G C 1.424 176.195 174.900 -0.214 0.000 1.158 45 G CA 0.783 45.615 45.100 -0.448 0.000 0.771 45 G HN 0.115 nan 8.290 nan 0.000 0.545 46 N N 0.798 119.466 118.700 -0.052 0.000 2.104 46 N HA -0.078 4.662 4.740 -0.000 0.000 0.190 46 N C 2.160 177.732 175.510 0.103 0.000 1.024 46 N CA 1.055 54.174 53.050 0.116 0.000 0.853 46 N CB -0.203 38.314 38.487 0.051 0.000 1.008 46 N HN 0.276 nan 8.380 nan 0.000 0.424 47 E N 0.045 120.221 120.200 -0.040 0.000 2.077 47 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 47 E C 1.940 178.460 176.600 -0.132 0.000 0.989 47 E CA 0.686 57.006 56.400 -0.134 0.000 0.800 47 E CB -0.444 29.081 29.700 -0.292 0.000 0.746 47 E HN 0.365 nan 8.360 nan 0.000 0.452 48 F N 0.261 120.199 119.950 -0.020 0.000 2.134 48 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 48 F C 2.279 178.094 175.800 0.025 0.000 1.097 48 F CA 0.839 58.824 58.000 -0.025 0.000 1.264 48 F CB -0.794 38.160 39.000 -0.076 0.000 1.001 48 F HN 0.006 nan 8.300 nan 0.000 0.479 49 F N 1.192 121.222 119.950 0.132 0.000 2.095 49 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 49 F C 2.187 178.031 175.800 0.073 0.000 1.104 49 F CA 1.705 59.773 58.000 0.114 0.000 1.232 49 F CB -0.312 38.794 39.000 0.178 0.000 0.987 49 F HN -0.236 nan 8.300 nan 0.000 0.475 50 K N 0.351 120.892 120.400 0.236 0.000 2.283 50 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 50 K C 1.453 178.053 176.600 0.000 0.000 1.048 50 K CA 1.076 57.432 56.287 0.115 0.000 0.948 50 K CB -0.150 32.422 32.500 0.121 0.000 0.742 50 K HN 0.222 nan 8.250 nan 0.000 0.458 51 K N 0.084 120.480 120.400 -0.006 0.000 2.387 51 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 51 K C -0.065 176.514 176.600 -0.035 0.000 1.022 51 K CA -0.041 56.235 56.287 -0.017 0.000 1.128 51 K CB 0.292 32.789 32.500 -0.005 0.000 0.853 51 K HN 0.041 nan 8.250 nan 0.000 0.523 52 N N 2.125 120.763 118.700 -0.103 0.000 2.753 52 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 52 N C -1.222 174.239 175.510 -0.081 0.000 1.097 52 N CA 0.840 53.805 53.050 -0.143 0.000 0.786 52 N CB -1.016 37.408 38.487 -0.105 0.000 1.137 52 N HN 0.385 nan 8.380 nan 0.000 0.566 53 E N 0.663 120.858 120.200 -0.007 0.000 1.964 53 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 53 E C 1.310 177.901 176.600 -0.014 0.000 1.120 53 E CA -0.504 55.914 56.400 0.030 0.000 1.061 53 E CB 0.320 30.132 29.700 0.187 0.000 1.190 53 E HN 0.243 nan 8.360 nan 0.000 0.459 54 I N 1.373 121.905 120.570 -0.063 0.000 2.252 54 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 54 I C 1.684 177.751 176.117 -0.083 0.000 1.102 54 I CA 0.937 62.200 61.300 -0.062 0.000 1.385 54 I CB -0.753 37.197 38.000 -0.084 0.000 1.064 54 I HN 0.382 nan 8.210 nan 0.000 0.414 55 N N 0.869 119.507 118.700 -0.103 0.000 2.166 55 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 55 N C 1.852 177.246 175.510 -0.194 0.000 1.019 55 N CA 1.108 54.085 53.050 -0.122 0.000 0.856 55 N CB -0.202 38.228 38.487 -0.095 0.000 0.993 55 N HN 0.336 nan 8.380 nan 0.000 0.426 56 E N 0.957 120.982 120.200 -0.292 0.000 2.107 56 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 56 E C 1.750 178.026 176.600 -0.540 0.000 0.982 56 E CA 0.916 56.971 56.400 -0.575 0.000 0.809 56 E CB -0.327 28.729 29.700 -1.073 0.000 0.756 56 E HN 0.281 nan 8.360 nan 0.000 0.459 57 A N 0.649 123.307 122.820 -0.269 0.000 1.902 57 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 57 A C 2.346 179.779 177.584 -0.251 0.000 1.181 57 A CA 1.474 53.393 52.037 -0.196 0.000 0.623 57 A CB -0.746 18.332 19.000 0.130 0.000 0.818 57 A HN 0.334 nan 8.150 nan 0.000 0.443 58 I N -0.419 120.091 120.570 -0.102 0.000 2.151 58 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 58 I C 2.378 178.445 176.117 -0.082 0.000 1.080 58 I CA 1.407 62.658 61.300 -0.082 0.000 1.339 58 I CB -0.410 37.473 38.000 -0.194 0.000 1.039 58 I HN 0.169 nan 8.210 nan 0.000 0.409 59 V N 0.811 120.640 119.914 -0.141 0.000 2.287 59 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 59 V C 2.540 178.565 176.094 -0.116 0.000 1.053 59 V CA 1.729 63.956 62.300 -0.121 0.000 1.027 59 V CB -0.690 31.035 31.823 -0.163 0.000 0.646 59 V HN 0.362 nan 8.190 nan 0.000 0.447 60 K N -0.784 119.497 120.400 -0.198 0.000 2.057 60 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 60 K C 2.102 178.629 176.600 -0.122 0.000 1.050 60 K CA 1.621 57.802 56.287 -0.177 0.000 0.935 60 K CB -0.610 31.754 32.500 -0.226 0.000 0.715 60 K HN 0.518 nan 8.250 nan 0.000 0.439 61 Y N 1.685 121.966 120.300 -0.033 0.000 2.224 61 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 61 Y C 2.299 178.186 175.900 -0.022 0.000 1.146 61 Y CA 1.067 59.144 58.100 -0.040 0.000 1.182 61 Y CB -0.343 38.064 38.460 -0.089 0.000 0.983 61 Y HN 0.045 nan 8.280 nan 0.000 0.524 62 K N 0.158 120.629 120.400 0.118 0.000 2.057 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 62 K C 1.927 178.554 176.600 0.045 0.000 1.050 62 K CA 1.603 57.938 56.287 0.080 0.000 0.935 62 K CB -0.219 32.318 32.500 0.062 0.000 0.715 62 K HN 0.425 nan 8.250 nan 0.000 0.439 63 E N 0.574 120.789 120.200 0.025 0.000 2.118 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 63 E C 2.028 178.686 176.600 0.097 0.000 0.992 63 E CA 1.115 57.526 56.400 0.018 0.000 0.804 63 E CB -0.099 29.615 29.700 0.023 0.000 0.741 63 E HN 0.328 nan 8.360 nan 0.000 0.458 64 A N 1.107 123.994 122.820 0.112 0.000 1.873 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 64 A C 2.178 179.801 177.584 0.065 0.000 1.186 64 A CA 1.032 53.141 52.037 0.121 0.000 0.616 64 A CB -0.643 18.424 19.000 0.111 0.000 0.823 64 A HN 0.139 nan 8.150 nan 0.000 0.442 65 L N -0.327 120.953 121.223 0.096 0.000 2.191 65 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 65 L C 1.765 178.639 176.870 0.006 0.000 1.103 65 L CA 1.075 55.992 54.840 0.128 0.000 0.769 65 L CB -0.638 41.523 42.059 0.170 0.000 0.908 65 L HN 0.310 nan 8.230 nan 0.000 0.438 66 D N 0.006 120.363 120.400 -0.071 0.000 2.221 66 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 66 D C 1.944 178.033 176.300 -0.352 0.000 0.982 66 D CA 1.307 55.181 54.000 -0.209 0.000 0.857 66 D CB -0.169 40.470 40.800 -0.269 0.000 0.934 66 D HN 0.256 nan 8.370 nan 0.000 0.475 67 F N -0.477 119.250 119.950 -0.371 0.000 2.408 67 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 67 F C 1.453 176.984 175.800 -0.449 0.000 1.090 67 F CA 0.563 58.276 58.000 -0.480 0.000 1.427 67 F CB -0.167 38.454 39.000 -0.631 0.000 1.070 67 F HN -0.083 nan 8.300 nan 0.000 0.549 68 F N -0.374 119.559 119.950 -0.029 0.000 2.664 68 F HA 0.263 4.789 4.527 -0.000 0.000 0.303 68 F C 0.849 176.498 175.800 -0.252 0.000 1.092 68 F CA -1.078 56.798 58.000 -0.207 0.000 1.305 68 F CB -0.973 37.907 39.000 -0.201 0.000 1.054 68 F HN -0.276 nan 8.300 nan 0.000 0.565 69 I N 1.397 121.901 120.570 -0.110 0.000 2.683 69 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 69 I C 0.377 176.356 176.117 -0.229 0.000 1.175 69 I CA 0.325 61.463 61.300 -0.270 0.000 1.429 69 I CB 0.044 37.793 38.000 -0.418 0.000 1.371 69 I HN 0.298 nan 8.210 nan 0.000 0.569 70 H N 2.814 121.851 119.070 -0.055 0.000 2.826 70 H HA -0.124 4.432 4.556 -0.000 0.000 0.306 70 H C 0.847 176.120 175.328 -0.092 0.000 1.235 70 H CA 0.949 56.971 56.048 -0.044 0.000 1.150 70 H CB -1.987 27.776 29.762 0.002 0.000 1.409 70 H HN 0.852 nan 8.280 nan 0.000 0.420 71 T N -3.482 110.974 114.554 -0.163 0.000 3.200 71 T HA 0.168 4.518 4.350 -0.000 0.000 0.284 71 T C 1.352 175.803 174.700 -0.416 0.000 1.009 71 T CA 0.204 61.965 62.100 -0.564 0.000 0.907 71 T CB 0.518 68.566 68.868 -1.367 0.000 1.120 71 T HN 0.584 nan 8.240 nan 0.000 0.534 72 E N 1.663 121.775 120.200 -0.147 0.000 2.338 72 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 72 E C 1.349 177.956 176.600 0.011 0.000 1.007 72 E CA 0.887 57.243 56.400 -0.073 0.000 0.849 72 E CB -0.261 29.420 29.700 -0.032 0.000 0.774 72 E HN 0.653 nan 8.360 nan 0.000 0.506 73 E N -0.004 120.240 120.200 0.073 0.000 2.463 73 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 73 E C -0.587 176.176 176.600 0.272 0.000 1.041 73 E CA -0.528 55.958 56.400 0.144 0.000 0.879 73 E CB 0.104 29.881 29.700 0.129 0.000 0.997 73 E HN 0.247 nan 8.360 nan 0.000 0.478 74 W N 2.635 123.953 121.300 0.030 0.000 2.257 74 W HA -0.037 4.623 4.660 -0.000 0.000 0.337 74 W C 1.137 177.662 176.519 0.011 0.000 1.321 74 W CA -0.164 57.197 57.345 0.026 0.000 1.267 74 W CB 0.371 29.847 29.460 0.028 0.000 1.187 74 W HN 0.154 nan 8.180 nan 0.000 0.565 75 D N -0.356 120.143 120.400 0.165 0.000 2.514 75 D HA -0.075 4.565 4.640 -0.000 0.000 0.225 75 D C -0.039 176.282 176.300 0.035 0.000 1.159 75 D CA -0.121 53.931 54.000 0.087 0.000 0.823 75 D CB -0.641 40.193 40.800 0.057 0.000 1.097 75 D HN 0.274 nan 8.370 nan 0.000 0.519 76 D N 1.732 122.125 120.400 -0.011 0.000 2.412 76 D HA -0.047 4.593 4.640 -0.000 0.000 0.257 76 D C 1.102 177.396 176.300 -0.010 0.000 1.217 76 D CA 0.207 54.177 54.000 -0.050 0.000 0.897 76 D CB 1.274 41.988 40.800 -0.143 0.000 1.132 76 D HN 0.128 nan 8.370 nan 0.000 0.493 77 Q N 2.942 122.738 119.800 -0.007 0.000 2.112 77 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 77 Q C 1.791 177.794 176.000 0.005 0.000 0.987 77 Q CA 1.149 56.955 55.803 0.004 0.000 0.858 77 Q CB 0.197 28.932 28.738 -0.004 0.000 0.905 77 Q HN 0.663 nan 8.270 nan 0.000 0.420 78 I N 0.460 121.022 120.570 -0.013 0.000 2.233 78 I HA -0.201 3.968 4.170 -0.000 0.000 0.243 78 I C 2.337 178.458 176.117 0.006 0.000 1.093 78 I CA 1.093 62.386 61.300 -0.013 0.000 1.380 78 I CB -1.171 36.811 38.000 -0.031 0.000 1.067 78 I HN 0.225 nan 8.210 nan 0.000 0.413 79 L N 0.019 121.233 121.223 -0.015 0.000 2.042 79 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 79 L C 2.640 179.625 176.870 0.192 0.000 1.076 79 L CA 1.232 56.090 54.840 0.030 0.000 0.749 79 L CB -0.557 41.359 42.059 -0.239 0.000 0.893 79 L HN 0.204 nan 8.230 nan 0.000 0.432 80 L N -0.447 120.871 121.223 0.158 0.000 2.017 80 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 80 L C 2.225 179.127 176.870 0.053 0.000 1.073 80 L CA 1.617 56.540 54.840 0.139 0.000 0.745 80 L CB -0.532 41.587 42.059 0.100 0.000 0.894 80 L HN 0.291 nan 8.230 nan 0.000 0.432 81 D N -0.043 120.380 120.400 0.038 0.000 2.117 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 81 D C 2.174 178.485 176.300 0.019 0.000 0.987 81 D CA 1.289 55.299 54.000 0.016 0.000 0.829 81 D CB 0.192 40.997 40.800 0.008 0.000 0.961 81 D HN 0.131 nan 8.370 nan 0.000 0.460 82 K N 0.175 120.601 120.400 0.043 0.000 2.025 82 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 82 K C 2.155 178.801 176.600 0.077 0.000 1.049 82 K CA 0.963 57.290 56.287 0.067 0.000 0.933 82 K CB -0.123 32.430 32.500 0.088 0.000 0.714 82 K HN 0.059 nan 8.250 nan 0.000 0.438 83 K N 1.944 122.362 120.400 0.031 0.000 2.044 83 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 83 K C 2.186 178.618 176.600 -0.280 0.000 1.049 83 K CA 1.771 57.869 56.287 -0.315 0.000 0.927 83 K CB -0.021 32.205 32.500 -0.458 0.000 0.713 83 K HN -0.025 nan 8.250 nan 0.000 0.443 84 K N 0.208 120.525 120.400 -0.139 0.000 2.026 84 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 84 K C 1.838 178.413 176.600 -0.042 0.000 1.048 84 K CA 1.796 58.025 56.287 -0.096 0.000 0.929 84 K CB -0.060 32.408 32.500 -0.053 0.000 0.713 84 K HN 0.174 nan 8.250 nan 0.000 0.439 85 N N 0.950 119.649 118.700 -0.001 0.000 2.084 85 N HA -0.150 4.589 4.740 -0.000 0.000 0.190 85 N C 1.864 177.416 175.510 0.071 0.000 1.030 85 N CA 1.410 54.482 53.050 0.036 0.000 0.849 85 N CB -0.239 38.282 38.487 0.056 0.000 1.012 85 N HN 0.250 nan 8.380 nan 0.000 0.423 86 I N 1.378 122.019 120.570 0.119 0.000 2.252 86 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 86 I C 2.071 178.281 176.117 0.154 0.000 1.102 86 I CA 1.053 62.477 61.300 0.207 0.000 1.385 86 I CB -0.216 38.023 38.000 0.398 0.000 1.064 86 I HN 0.143 nan 8.210 nan 0.000 0.414 87 E N 0.921 121.164 120.200 0.072 0.000 2.077 87 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 87 E C 2.327 178.937 176.600 0.017 0.000 0.989 87 E CA 1.312 57.739 56.400 0.044 0.000 0.800 87 E CB -0.111 29.548 29.700 -0.068 0.000 0.746 87 E HN 0.490 nan 8.360 nan 0.000 0.452 88 I N 0.967 121.534 120.570 -0.004 0.000 2.127 88 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 88 I C 2.508 178.601 176.117 -0.040 0.000 1.075 88 I CA 0.977 62.267 61.300 -0.016 0.000 1.334 88 I CB -0.300 37.691 38.000 -0.014 0.000 1.040 88 I HN 0.007 nan 8.210 nan 0.000 0.405 89 S N 0.036 115.716 115.700 -0.032 0.000 2.353 89 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 89 S C 2.177 176.648 174.600 -0.214 0.000 1.035 89 S CA 1.651 59.797 58.200 -0.091 0.000 1.025 89 S CB -0.514 62.672 63.200 -0.024 0.000 0.902 89 S HN 0.484 nan 8.310 nan 0.000 0.440 90 C N 2.124 121.342 119.300 -0.137 0.000 2.432 90 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 90 C C 2.663 177.475 174.990 -0.297 0.000 1.249 90 C CA 0.454 59.329 59.018 -0.238 0.000 1.725 90 C CB -1.535 26.230 27.740 0.041 0.000 2.028 90 C HN 0.590 nan 8.230 nan 0.000 0.477 91 N N 0.758 119.394 118.700 -0.106 0.000 2.188 91 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 91 N C 1.711 177.177 175.510 -0.073 0.000 1.018 91 N CA 1.001 54.040 53.050 -0.018 0.000 0.858 91 N CB -0.386 38.161 38.487 0.101 0.000 0.989 91 N HN 0.507 nan 8.380 nan 0.000 0.426 92 L N 1.301 122.453 121.223 -0.119 0.000 2.012 92 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 92 L C 1.818 178.559 176.870 -0.215 0.000 1.073 92 L CA 1.074 55.842 54.840 -0.119 0.000 0.748 92 L CB -0.393 41.600 42.059 -0.111 0.000 0.891 92 L HN 0.136 nan 8.230 nan 0.000 0.431 93 N N -0.067 118.369 118.700 -0.441 0.000 2.188 93 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 93 N C 1.939 177.166 175.510 -0.472 0.000 1.018 93 N CA 1.047 53.707 53.050 -0.649 0.000 0.858 93 N CB -0.328 37.417 38.487 -1.236 0.000 0.989 93 N HN 0.271 nan 8.380 nan 0.000 0.426 94 L N 0.776 121.704 121.223 -0.492 0.000 2.012 94 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 94 L C 2.408 179.214 176.870 -0.108 0.000 1.073 94 L CA 1.319 55.941 54.840 -0.365 0.000 0.748 94 L CB -0.527 41.207 42.059 -0.543 0.000 0.891 94 L HN 0.128 nan 8.230 nan 0.000 0.431 95 A N -0.470 122.367 122.820 0.028 0.000 1.883 95 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 95 A C 2.348 180.015 177.584 0.139 0.000 1.186 95 A CA 2.450 54.587 52.037 0.165 0.000 0.624 95 A CB -1.007 18.068 19.000 0.125 0.000 0.822 95 A HN 0.421 nan 8.150 nan 0.000 0.444 96 T N -0.513 114.090 114.554 0.081 0.000 2.652 96 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 96 T C 1.926 176.737 174.700 0.184 0.000 1.039 96 T CA 1.644 63.840 62.100 0.161 0.000 1.153 96 T CB -0.873 68.118 68.868 0.205 0.000 0.863 96 T HN 0.576 nan 8.240 nan 0.000 0.428 97 C N 0.389 119.774 119.300 0.141 0.000 2.398 97 C HA -0.115 4.345 4.460 -0.000 0.000 0.276 97 C C 2.514 177.471 174.990 -0.053 0.000 1.222 97 C CA 0.334 59.369 59.018 0.029 0.000 1.746 97 C CB -1.408 26.261 27.740 -0.118 0.000 2.039 97 C HN 0.544 nan 8.230 nan 0.000 0.470 98 Y N 1.433 121.766 120.300 0.055 0.000 2.263 98 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 98 Y C 2.416 178.300 175.900 -0.028 0.000 1.130 98 Y CA 1.178 59.281 58.100 0.005 0.000 1.179 98 Y CB -0.855 37.620 38.460 0.024 0.000 0.998 98 Y HN 0.360 nan 8.280 nan 0.000 0.532 99 N N 0.369 119.196 118.700 0.212 0.000 2.149 99 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 99 N C 1.666 177.252 175.510 0.125 0.000 1.019 99 N CA 1.323 54.503 53.050 0.217 0.000 0.857 99 N CB -0.275 38.375 38.487 0.271 0.000 0.997 99 N HN 0.360 nan 8.380 nan 0.000 0.426 100 K N 0.415 120.871 120.400 0.094 0.000 2.057 100 K HA -0.001 4.318 4.320 -0.000 0.000 0.207 100 K C 1.017 177.614 176.600 -0.005 0.000 1.049 100 K CA 0.951 57.263 56.287 0.043 0.000 0.931 100 K CB -0.030 32.479 32.500 0.015 0.000 0.714 100 K HN 0.121 nan 8.250 nan 0.000 0.440 101 N N 0.891 119.584 118.700 -0.012 0.000 2.521 101 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 101 N C -0.579 174.859 175.510 -0.121 0.000 1.146 101 N CA 0.480 53.510 53.050 -0.034 0.000 0.893 101 N CB 0.242 38.743 38.487 0.024 0.000 0.975 101 N HN 0.111 nan 8.380 nan 0.000 0.451 102 K N -0.015 120.234 120.400 -0.251 0.000 3.129 102 K HA -0.174 4.146 4.320 -0.000 0.000 0.273 102 K C -0.771 175.350 176.600 -0.799 0.000 1.123 102 K CA 0.499 56.385 56.287 -0.669 0.000 0.800 102 K CB -1.264 31.042 32.500 -0.322 0.000 1.238 102 K HN 0.146 nan 8.250 nan 0.000 0.492 103 D N 0.165 120.270 120.400 -0.491 0.000 2.557 103 D HA 0.118 4.758 4.640 -0.000 0.000 0.236 103 D C 0.560 176.687 176.300 -0.289 0.000 1.154 103 D CA -0.385 53.432 54.000 -0.304 0.000 0.985 103 D CB 0.148 40.887 40.800 -0.101 0.000 1.010 103 D HN 0.099 nan 8.370 nan 0.000 0.516 104 Y N 1.326 121.648 120.300 0.038 0.000 2.242 104 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 104 Y C -0.650 175.140 175.900 -0.183 0.000 1.137 104 Y CA 0.533 58.641 58.100 0.013 0.000 1.181 104 Y CB -1.589 36.975 38.460 0.173 0.000 0.989 104 Y HN 0.379 nan 8.280 nan 0.000 0.527 105 P HA -0.184 nan 4.420 nan 0.000 0.216 105 P C 1.200 178.348 177.300 -0.254 0.000 1.153 105 P CA 2.146 65.025 63.100 -0.368 0.000 0.858 105 P CB 0.003 31.470 31.700 -0.389 0.000 0.789 106 K N -0.769 119.442 120.400 -0.315 0.000 2.103 106 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 106 K C 2.158 178.673 176.600 -0.141 0.000 1.052 106 K CA 1.300 57.316 56.287 -0.450 0.000 0.945 106 K CB -0.599 31.196 32.500 -1.175 0.000 0.722 106 K HN 0.033 nan 8.250 nan 0.000 0.443 107 A N 1.771 124.593 122.820 0.004 0.000 1.877 107 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 107 A C 2.137 179.786 177.584 0.108 0.000 1.186 107 A CA 1.302 53.457 52.037 0.197 0.000 0.620 107 A CB -0.635 18.515 19.000 0.249 0.000 0.822 107 A HN 0.160 nan 8.150 nan 0.000 0.443 108 I N -0.176 120.411 120.570 0.029 0.000 2.163 108 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 108 I C 2.341 178.414 176.117 -0.074 0.000 1.085 108 I CA 2.001 63.285 61.300 -0.027 0.000 1.347 108 I CB -0.462 37.495 38.000 -0.072 0.000 1.044 108 I HN 0.448 nan 8.210 nan 0.000 0.408 109 D N 0.178 120.497 120.400 -0.134 0.000 2.092 109 D HA -0.247 4.392 4.640 -0.000 0.000 0.193 109 D C 2.245 178.395 176.300 -0.250 0.000 0.994 109 D CA 1.729 55.588 54.000 -0.236 0.000 0.828 109 D CB -0.024 40.562 40.800 -0.357 0.000 0.963 109 D HN 0.351 nan 8.370 nan 0.000 0.450 110 H N -0.463 118.604 119.070 -0.005 0.000 2.395 110 H HA 0.106 4.662 4.556 -0.000 0.000 0.299 110 H C 2.090 177.421 175.328 0.005 0.000 1.070 110 H CA 1.213 57.276 56.048 0.024 0.000 1.356 110 H CB -0.395 29.424 29.762 0.095 0.000 1.401 110 H HN 0.268 nan 8.280 nan 0.000 0.524 111 A N 0.715 123.598 122.820 0.105 0.000 1.908 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 111 A C 2.700 180.286 177.584 0.003 0.000 1.181 111 A CA 1.844 53.909 52.037 0.046 0.000 0.627 111 A CB -0.579 18.442 19.000 0.034 0.000 0.818 111 A HN 0.305 nan 8.150 nan 0.000 0.445 112 S N -0.390 115.293 115.700 -0.028 0.000 2.383 112 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 112 S C 1.915 176.486 174.600 -0.047 0.000 1.026 112 S CA 1.574 59.743 58.200 -0.052 0.000 0.981 112 S CB -0.208 62.941 63.200 -0.084 0.000 0.818 112 S HN 0.638 nan 8.310 nan 0.000 0.472 113 K N 0.748 121.120 120.400 -0.047 0.000 2.097 113 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 113 K C 2.002 178.592 176.600 -0.017 0.000 1.049 113 K CA 1.126 57.392 56.287 -0.036 0.000 0.933 113 K CB -0.364 32.120 32.500 -0.028 0.000 0.717 113 K HN 0.157 nan 8.250 nan 0.000 0.442 114 V N 1.853 121.767 119.914 -0.001 0.000 2.287 114 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 114 V C 2.165 178.251 176.094 -0.015 0.000 1.053 114 V CA 1.690 63.987 62.300 -0.005 0.000 1.027 114 V CB -0.434 31.390 31.823 0.001 0.000 0.646 114 V HN 0.283 nan 8.190 nan 0.000 0.447 115 L N -0.794 120.419 121.223 -0.017 0.000 2.201 115 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 115 L C 2.489 179.343 176.870 -0.025 0.000 1.105 115 L CA 1.193 56.020 54.840 -0.020 0.000 0.775 115 L CB -0.491 41.554 42.059 -0.023 0.000 0.913 115 L HN 0.246 nan 8.230 nan 0.000 0.440 116 K N 0.519 120.900 120.400 -0.031 0.000 2.147 116 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 116 K C 1.818 178.400 176.600 -0.031 0.000 1.049 116 K CA 1.252 57.519 56.287 -0.033 0.000 0.936 116 K CB -0.085 32.391 32.500 -0.040 0.000 0.722 116 K HN 0.479 nan 8.250 nan 0.000 0.446 117 I N -3.661 116.890 120.570 -0.031 0.000 3.854 117 I HA 0.199 4.369 4.170 -0.000 0.000 0.312 117 I C -0.130 175.971 176.117 -0.025 0.000 1.273 117 I CA 0.093 61.373 61.300 -0.032 0.000 1.298 117 I CB 0.542 38.516 38.000 -0.043 0.000 1.071 117 I HN -0.173 nan 8.210 nan 0.000 0.428 118 D N 2.913 123.301 120.400 -0.021 0.000 2.429 118 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 118 D C -0.541 175.751 176.300 -0.015 0.000 1.257 118 D CA -0.544 53.446 54.000 -0.016 0.000 0.890 118 D CB 0.817 41.608 40.800 -0.014 0.000 1.267 118 D HN 0.305 nan 8.370 nan 0.000 0.521 119 K N 1.372 121.763 120.400 -0.015 0.000 2.485 119 K HA 0.121 4.441 4.320 -0.000 0.000 0.277 119 K C 0.187 176.780 176.600 -0.012 0.000 0.990 119 K CA -0.065 56.214 56.287 -0.014 0.000 0.994 119 K CB 0.121 32.613 32.500 -0.013 0.000 0.906 119 K HN 0.341 nan 8.250 nan 0.000 0.488 120 N N -0.289 118.404 118.700 -0.012 0.000 2.708 120 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 120 N C -0.775 174.729 175.510 -0.010 0.000 1.123 120 N CA 0.682 53.725 53.050 -0.012 0.000 0.739 120 N CB -1.048 37.431 38.487 -0.013 0.000 1.113 120 N HN 0.801 nan 8.380 nan 0.000 0.561 121 N N 1.110 119.806 118.700 -0.007 0.000 2.411 121 N HA 0.001 4.741 4.740 -0.000 0.000 0.265 121 N C 1.090 176.604 175.510 0.007 0.000 1.266 121 N CA 0.290 53.339 53.050 -0.002 0.000 0.889 121 N CB 0.888 39.374 38.487 -0.002 0.000 1.069 121 N HN 0.046 nan 8.380 nan 0.000 0.476 122 V N 5.458 125.376 119.914 0.006 0.000 2.358 122 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 122 V C 2.283 178.410 176.094 0.055 0.000 1.047 122 V CA 1.510 63.819 62.300 0.014 0.000 1.035 122 V CB -0.349 31.470 31.823 -0.008 0.000 0.658 122 V HN 0.677 nan 8.190 nan 0.000 0.452 123 K N 0.577 121.009 120.400 0.053 0.000 2.057 123 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 123 K C 2.329 178.997 176.600 0.114 0.000 1.049 123 K CA 1.571 57.916 56.287 0.097 0.000 0.931 123 K CB -0.422 32.112 32.500 0.056 0.000 0.714 123 K HN 0.477 nan 8.250 nan 0.000 0.440 124 A N 1.325 124.180 122.820 0.059 0.000 1.898 124 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 124 A C 2.132 179.738 177.584 0.037 0.000 1.181 124 A CA 1.101 53.162 52.037 0.040 0.000 0.620 124 A CB -0.572 18.438 19.000 0.017 0.000 0.819 124 A HN 0.142 nan 8.150 nan 0.000 0.442 125 L N -1.944 119.305 121.223 0.042 0.000 2.042 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 125 L C 2.590 179.494 176.870 0.056 0.000 1.076 125 L CA 1.841 56.699 54.840 0.029 0.000 0.749 125 L CB -0.626 41.444 42.059 0.018 0.000 0.893 125 L HN 0.596 nan 8.230 nan 0.000 0.432 126 Y N 1.136 121.423 120.300 -0.021 0.000 2.114 126 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 126 Y C 2.505 178.414 175.900 0.015 0.000 1.143 126 Y CA 1.609 59.702 58.100 -0.012 0.000 1.135 126 Y CB -0.223 38.237 38.460 0.001 0.000 0.980 126 Y HN -0.001 nan 8.280 nan 0.000 0.499 127 K N -0.437 119.880 120.400 -0.140 0.000 2.097 127 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 127 K C 1.971 178.501 176.600 -0.116 0.000 1.049 127 K CA 1.464 57.644 56.287 -0.178 0.000 0.933 127 K CB -0.487 32.013 32.500 -0.000 0.000 0.717 127 K HN 0.294 nan 8.250 nan 0.000 0.442 128 L N 0.962 122.147 121.223 -0.063 0.000 2.017 128 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 128 L C 2.148 178.976 176.870 -0.070 0.000 1.073 128 L CA 2.057 56.872 54.840 -0.041 0.000 0.745 128 L CB -1.065 40.975 42.059 -0.033 0.000 0.894 128 L HN 0.191 nan 8.230 nan 0.000 0.432 129 G N -0.984 107.750 108.800 -0.109 0.000 2.446 129 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 129 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 129 G C 1.541 176.330 174.900 -0.185 0.000 1.168 129 G CA 1.193 46.218 45.100 -0.125 0.000 0.771 129 G HN 0.343 nan 8.290 nan 0.000 0.551 130 V N 1.510 121.249 119.914 -0.293 0.000 2.295 130 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 130 V C 3.334 179.308 176.094 -0.200 0.000 1.049 130 V CA 2.130 64.241 62.300 -0.316 0.000 1.024 130 V CB -0.900 30.722 31.823 -0.335 0.000 0.648 130 V HN 0.492 nan 8.190 nan 0.000 0.447 131 A N 0.132 122.931 122.820 -0.034 0.000 1.902 131 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 131 A C 2.087 179.711 177.584 0.066 0.000 1.181 131 A CA 1.953 54.051 52.037 0.101 0.000 0.623 131 A CB -0.713 18.423 19.000 0.227 0.000 0.818 131 A HN 0.567 nan 8.150 nan 0.000 0.443 132 N N -0.516 118.228 118.700 0.073 0.000 2.104 132 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 132 N C 1.760 177.342 175.510 0.119 0.000 1.024 132 N CA 1.849 55.017 53.050 0.198 0.000 0.853 132 N CB -0.458 38.104 38.487 0.125 0.000 1.008 132 N HN 0.706 nan 8.380 nan 0.000 0.424 133 M N -0.637 118.911 119.600 -0.086 0.000 2.099 133 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 133 M C 1.453 177.622 176.300 -0.219 0.000 1.067 133 M CA 1.516 56.699 55.300 -0.194 0.000 1.124 133 M CB -0.184 32.193 32.600 -0.373 0.000 1.353 133 M HN 0.001 nan 8.290 nan 0.000 0.410 134 Y N -0.625 119.511 120.300 -0.274 0.000 2.293 134 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 134 Y C 2.051 177.807 175.900 -0.242 0.000 1.137 134 Y CA 1.310 59.152 58.100 -0.430 0.000 1.202 134 Y CB -0.794 37.026 38.460 -1.066 0.000 0.990 134 Y HN 0.302 nan 8.280 nan 0.000 0.537 135 F N -0.373 119.498 119.950 -0.131 0.000 2.407 135 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 135 F C 1.951 177.636 175.800 -0.193 0.000 1.097 135 F CA 1.353 59.327 58.000 -0.044 0.000 1.422 135 F CB -0.034 39.010 39.000 0.074 0.000 1.067 135 F HN 0.115 nan 8.300 nan 0.000 0.539 136 G N -1.115 107.601 108.800 -0.141 0.000 2.192 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.193 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.193 136 G C 0.155 174.914 174.900 -0.235 0.000 0.999 136 G CA -0.254 44.696 45.100 -0.250 0.000 0.659 136 G HN 0.131 nan 8.290 nan 0.000 0.503 137 F N 2.359 122.348 119.950 0.064 0.000 2.661 137 F HA 0.466 4.992 4.527 -0.000 0.000 0.356 137 F C 1.962 177.763 175.800 0.001 0.000 1.244 137 F CA -0.364 57.663 58.000 0.046 0.000 1.290 137 F CB -0.063 38.981 39.000 0.073 0.000 1.677 137 F HN 0.079 nan 8.300 nan 0.000 0.649 138 L N -0.052 121.235 121.223 0.107 0.000 2.056 138 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 138 L C 2.125 179.029 176.870 0.056 0.000 1.078 138 L CA 1.337 56.206 54.840 0.049 0.000 0.749 138 L CB -0.330 41.736 42.059 0.012 0.000 0.901 138 L HN 0.391 nan 8.230 nan 0.000 0.433 139 E N 0.213 120.456 120.200 0.071 0.000 2.072 139 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 139 E C 2.091 178.715 176.600 0.042 0.000 0.985 139 E CA 1.151 57.581 56.400 0.050 0.000 0.801 139 E CB 0.020 29.749 29.700 0.048 0.000 0.750 139 E HN 0.439 nan 8.360 nan 0.000 0.452 140 E N 0.976 121.215 120.200 0.065 0.000 2.058 140 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 140 E C 1.937 178.542 176.600 0.009 0.000 0.997 140 E CA 1.305 57.719 56.400 0.025 0.000 0.801 140 E CB -0.272 29.430 29.700 0.004 0.000 0.746 140 E HN 0.275 nan 8.360 nan 0.000 0.450 141 A N 0.904 123.741 122.820 0.028 0.000 1.933 141 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 141 A C 2.082 179.634 177.584 -0.054 0.000 1.175 141 A CA 1.845 53.870 52.037 -0.020 0.000 0.628 141 A CB -0.441 18.541 19.000 -0.029 0.000 0.814 141 A HN 0.129 nan 8.150 nan 0.000 0.444 142 K N -0.276 120.107 120.400 -0.028 0.000 2.148 142 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 142 K C 1.882 178.444 176.600 -0.064 0.000 1.050 142 K CA 1.408 57.666 56.287 -0.049 0.000 0.942 142 K CB -0.128 32.393 32.500 0.035 0.000 0.724 142 K HN 0.651 nan 8.250 nan 0.000 0.446 143 E N 0.316 120.505 120.200 -0.018 0.000 2.051 143 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 143 E C 1.709 178.316 176.600 0.013 0.000 0.991 143 E CA 1.694 58.106 56.400 0.019 0.000 0.799 143 E CB -0.181 29.525 29.700 0.011 0.000 0.748 143 E HN 0.457 nan 8.360 nan 0.000 0.449 144 N N 0.699 119.379 118.700 -0.033 0.000 2.084 144 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 144 N C 1.948 177.410 175.510 -0.080 0.000 1.030 144 N CA 0.833 53.857 53.050 -0.044 0.000 0.849 144 N CB -0.094 38.364 38.487 -0.048 0.000 1.012 144 N HN 0.045 nan 8.380 nan 0.000 0.423 145 L N -0.402 120.723 121.223 -0.163 0.000 2.072 145 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 145 L C 2.320 178.905 176.870 -0.476 0.000 1.079 145 L CA 0.846 55.516 54.840 -0.283 0.000 0.752 145 L CB -0.490 41.336 42.059 -0.388 0.000 0.906 145 L HN 0.247 nan 8.230 nan 0.000 0.436 146 Y N 1.374 121.299 120.300 -0.625 0.000 2.128 146 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 146 Y C 2.506 178.336 175.900 -0.118 0.000 1.154 146 Y CA 1.694 59.581 58.100 -0.356 0.000 1.149 146 Y CB -0.151 38.221 38.460 -0.147 0.000 0.976 146 Y HN -0.005 nan 8.280 nan 0.000 0.505 147 K N -0.070 120.207 120.400 -0.205 0.000 2.026 147 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 147 K C 2.401 178.884 176.600 -0.196 0.000 1.048 147 K CA 1.273 57.433 56.287 -0.211 0.000 0.929 147 K CB -0.460 32.011 32.500 -0.048 0.000 0.713 147 K HN 0.411 nan 8.250 nan 0.000 0.439 148 A N 1.520 124.264 122.820 -0.126 0.000 1.902 148 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 148 A C 2.389 179.914 177.584 -0.098 0.000 1.181 148 A CA 1.830 53.826 52.037 -0.068 0.000 0.623 148 A CB -0.747 18.270 19.000 0.029 0.000 0.818 148 A HN 0.336 nan 8.150 nan 0.000 0.443 149 A N 0.310 123.060 122.820 -0.116 0.000 1.933 149 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 149 A C 2.536 180.052 177.584 -0.114 0.000 1.175 149 A CA 2.433 54.438 52.037 -0.054 0.000 0.628 149 A CB -0.973 18.097 19.000 0.117 0.000 0.814 149 A HN 1.018 nan 8.150 nan 0.000 0.444 150 S N -0.025 115.519 115.700 -0.260 0.000 2.368 150 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 150 S C 1.851 176.364 174.600 -0.146 0.000 1.029 150 S CA 1.470 59.510 58.200 -0.266 0.000 0.988 150 S CB -0.675 62.235 63.200 -0.485 0.000 0.838 150 S HN 0.442 nan 8.310 nan 0.000 0.462 151 L N 0.857 122.002 121.223 -0.130 0.000 2.240 151 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 151 L C 1.181 178.015 176.870 -0.061 0.000 1.106 151 L CA 0.678 55.471 54.840 -0.079 0.000 0.793 151 L CB -0.352 41.667 42.059 -0.066 0.000 0.927 151 L HN 0.339 nan 8.230 nan 0.000 0.446 152 N N -0.393 118.267 118.700 -0.066 0.000 2.733 152 N HA 0.154 4.893 4.740 -0.000 0.000 0.271 152 N C -2.019 173.460 175.510 -0.051 0.000 1.720 152 N CA -1.281 51.735 53.050 -0.057 0.000 0.803 152 N CB 0.966 39.413 38.487 -0.067 0.000 1.208 152 N HN -0.074 nan 8.380 nan 0.000 0.498 153 P HA 0.045 nan 4.420 nan 0.000 0.233 153 P C -0.052 177.237 177.300 -0.017 0.000 1.167 153 P CA 0.700 63.786 63.100 -0.023 0.000 0.770 153 P CB 0.466 32.154 31.700 -0.020 0.000 0.837 154 N N 0.298 118.983 118.700 -0.025 0.000 2.320 154 N HA 0.037 4.776 4.740 -0.000 0.000 0.237 154 N C 0.007 175.498 175.510 -0.031 0.000 1.129 154 N CA 0.035 53.072 53.050 -0.022 0.000 0.854 154 N CB -0.224 38.252 38.487 -0.018 0.000 1.083 154 N HN 0.129 nan 8.380 nan 0.000 0.504 155 N N 1.535 120.209 118.700 -0.044 0.000 2.469 155 N HA 0.210 4.949 4.740 -0.000 0.000 0.253 155 N C 0.902 176.379 175.510 -0.056 0.000 0.970 155 N CA -0.309 52.700 53.050 -0.068 0.000 0.940 155 N CB 1.176 39.590 38.487 -0.122 0.000 1.128 155 N HN 0.031 nan 8.380 nan 0.000 0.503 156 L N 1.770 122.971 121.223 -0.037 0.000 2.201 156 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 156 L C 1.142 178.006 176.870 -0.011 0.000 1.105 156 L CA 0.860 55.692 54.840 -0.014 0.000 0.775 156 L CB -0.059 41.999 42.059 -0.002 0.000 0.913 156 L HN 0.497 nan 8.230 nan 0.000 0.440 157 D N 0.466 120.838 120.400 -0.046 0.000 2.144 157 D HA -0.135 4.504 4.640 -0.000 0.000 0.200 157 D C 2.264 178.529 176.300 -0.059 0.000 0.978 157 D CA 1.169 55.149 54.000 -0.033 0.000 0.833 157 D CB 0.072 40.838 40.800 -0.056 0.000 0.961 157 D HN 0.356 nan 8.370 nan 0.000 0.470 158 I N 0.843 121.284 120.570 -0.215 0.000 2.226 158 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 158 I C 2.714 178.907 176.117 0.126 0.000 1.100 158 I CA 0.832 62.060 61.300 -0.121 0.000 1.374 158 I CB -0.200 37.692 38.000 -0.180 0.000 1.057 158 I HN -0.102 nan 8.210 nan 0.000 0.413 159 R N 1.178 121.732 120.500 0.089 0.000 2.091 159 R HA -0.190 4.149 4.340 -0.000 0.000 0.238 159 R C 2.140 178.513 176.300 0.122 0.000 1.136 159 R CA 1.841 58.012 56.100 0.119 0.000 0.959 159 R CB -0.150 30.177 30.300 0.044 0.000 0.856 159 R HN 0.374 nan 8.270 nan 0.000 0.437 160 N N 0.044 118.806 118.700 0.102 0.000 2.120 160 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 160 N C 1.755 177.346 175.510 0.136 0.000 1.024 160 N CA 1.705 54.816 53.050 0.103 0.000 0.852 160 N CB -0.330 38.215 38.487 0.096 0.000 1.003 160 N HN 0.146 nan 8.380 nan 0.000 0.424 161 S N 0.070 115.884 115.700 0.191 0.000 2.387 161 S HA -0.061 4.408 4.470 -0.000 0.000 0.226 161 S C 1.752 176.461 174.600 0.182 0.000 1.026 161 S CA 0.301 58.604 58.200 0.172 0.000 0.972 161 S CB -0.327 63.031 63.200 0.263 0.000 0.814 161 S HN 0.455 nan 8.310 nan 0.000 0.477 162 Y N 2.195 122.539 120.300 0.073 0.000 2.181 162 Y HA -0.180 4.369 4.550 -0.000 0.000 0.288 162 Y C 2.570 178.489 175.900 0.032 0.000 1.146 162 Y CA 1.000 59.133 58.100 0.055 0.000 1.164 162 Y CB 0.031 38.533 38.460 0.070 0.000 0.982 162 Y HN 0.232 nan 8.280 nan 0.000 0.515 163 E N 0.372 120.662 120.200 0.150 0.000 2.058 163 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 163 E C 2.061 178.697 176.600 0.060 0.000 0.997 163 E CA 1.347 57.773 56.400 0.044 0.000 0.801 163 E CB -0.528 29.187 29.700 0.024 0.000 0.746 163 E HN 0.421 nan 8.360 nan 0.000 0.450 164 L N 0.952 122.215 121.223 0.066 0.000 2.046 164 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 164 L C 2.580 179.462 176.870 0.020 0.000 1.077 164 L CA 1.586 56.447 54.840 0.035 0.000 0.747 164 L CB -0.832 41.239 42.059 0.019 0.000 0.896 164 L HN 0.197 nan 8.230 nan 0.000 0.432 165 C N -1.634 117.690 119.300 0.040 0.000 2.432 165 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 165 C C 2.716 177.746 174.990 0.067 0.000 1.249 165 C CA 1.175 60.213 59.018 0.033 0.000 1.725 165 C CB -0.826 26.950 27.740 0.060 0.000 2.028 165 C HN 0.478 nan 8.230 nan 0.000 0.477 166 V N 1.761 121.743 119.914 0.114 0.000 2.295 166 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 166 V C 2.285 178.400 176.094 0.036 0.000 1.049 166 V CA 2.417 64.765 62.300 0.080 0.000 1.024 166 V CB -0.888 30.969 31.823 0.058 0.000 0.648 166 V HN 0.538 nan 8.190 nan 0.000 0.447 167 N N 0.412 119.129 118.700 0.027 0.000 2.069 167 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 167 N C 1.810 177.328 175.510 0.013 0.000 1.031 167 N CA 1.513 54.572 53.050 0.016 0.000 0.852 167 N CB -0.337 38.161 38.487 0.018 0.000 1.018 167 N HN 0.500 nan 8.380 nan 0.000 0.423 168 K N -0.119 120.288 120.400 0.011 0.000 2.057 168 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 168 K C 1.797 178.397 176.600 0.001 0.000 1.049 168 K CA 0.634 56.922 56.287 0.001 0.000 0.931 168 K CB -0.233 32.259 32.500 -0.013 0.000 0.714 168 K HN 0.035 nan 8.250 nan 0.000 0.440 169 L N 1.962 123.191 121.223 0.009 0.000 2.027 169 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 169 L C 1.778 178.653 176.870 0.008 0.000 1.074 169 L CA 1.793 56.640 54.840 0.011 0.000 0.745 169 L CB -0.310 41.764 42.059 0.025 0.000 0.898 169 L HN 0.017 nan 8.230 nan 0.000 0.433 170 K N -0.501 119.905 120.400 0.010 0.000 2.032 170 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 170 K C 1.964 178.566 176.600 0.002 0.000 1.048 170 K CA 2.017 58.307 56.287 0.006 0.000 0.927 170 K CB -0.176 32.327 32.500 0.005 0.000 0.712 170 K HN 0.416 nan 8.250 nan 0.000 0.441 171 E N 0.299 120.499 120.200 0.001 0.000 2.072 171 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 171 E C 1.944 178.541 176.600 -0.005 0.000 0.985 171 E CA 1.104 57.503 56.400 -0.001 0.000 0.801 171 E CB -0.056 29.644 29.700 -0.000 0.000 0.750 171 E HN 0.339 nan 8.360 nan 0.000 0.452 172 A N 0.976 123.792 122.820 -0.007 0.000 1.968 172 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 172 A C 1.975 179.553 177.584 -0.009 0.000 1.169 172 A CA 0.921 52.951 52.037 -0.012 0.000 0.638 172 A CB -0.141 18.848 19.000 -0.017 0.000 0.812 172 A HN 0.034 nan 8.150 nan 0.000 0.446 173 R N -0.360 120.137 120.500 -0.005 0.000 2.161 173 R HA -0.062 4.277 4.340 -0.000 0.000 0.213 173 R C 2.035 178.333 176.300 -0.004 0.000 1.055 173 R CA 1.428 57.527 56.100 -0.003 0.000 0.996 173 R CB -0.109 30.191 30.300 0.000 0.000 0.901 173 R HN 0.679 nan 8.270 nan 0.000 0.456 174 K N 0.621 121.018 120.400 -0.004 0.000 2.305 174 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 174 K C 1.179 177.776 176.600 -0.005 0.000 1.047 174 K CA 0.752 57.037 56.287 -0.004 0.000 0.976 174 K CB 0.253 32.752 32.500 -0.003 0.000 0.765 174 K HN -0.226 nan 8.250 nan 0.000 0.474 175 K N 0.000 120.396 120.400 -0.007 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 175 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543