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 3jrs_1_A DATA FIRST_RESID 31 DATA SEQUENCE DLTQDEFTQL SQSIAEFHTY QLGNGRCSSL LAQRIHAPPE TVWSVVRRFD DATA SEQUENCE RPQIYKHFIK SCNVSEDFEM RVGCTRDVNV ISGLPANTSR ERLDLLDDDR DATA SEQUENCE RVTGFSITGG EHRLRNYKSV TTVHRFEKXX XXXRIWTVVL ESYVVDVPEG DATA SEQUENCE NSEEDTRLFA DTVIRLNLQK LASITEAMN 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.324 176.300 0.040 0.000 2.045 31 D CA 0.000 54.020 54.000 0.034 0.000 0.868 31 D CB 0.000 40.827 40.800 0.045 0.000 0.688 32 L N 2.329 123.593 121.223 0.069 0.000 2.490 32 L HA 0.252 4.592 4.340 0.001 0.000 0.274 32 L C 0.873 177.800 176.870 0.096 0.000 1.201 32 L CA 0.212 55.106 54.840 0.090 0.000 0.869 32 L CB 0.754 42.909 42.059 0.160 0.000 1.123 32 L HN 0.440 nan 8.230 nan 0.000 0.484 33 T N -0.826 113.780 114.554 0.087 0.000 2.813 33 T HA 0.006 4.356 4.350 0.001 0.000 0.297 33 T C 0.840 175.626 174.700 0.143 0.000 1.036 33 T CA -0.350 61.806 62.100 0.094 0.000 1.044 33 T CB 1.084 70.006 68.868 0.089 0.000 0.993 33 T HN 0.746 nan 8.240 nan 0.000 0.535 34 Q N 0.511 120.380 119.800 0.114 0.000 2.077 34 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 34 Q C 1.468 177.577 176.000 0.182 0.000 0.989 34 Q CA 2.306 58.186 55.803 0.129 0.000 0.853 34 Q CB -0.303 28.479 28.738 0.074 0.000 0.907 34 Q HN 0.788 nan 8.270 nan 0.000 0.418 35 D N 0.152 120.653 120.400 0.168 0.000 2.144 35 D HA -0.140 4.501 4.640 0.001 0.000 0.200 35 D C 1.762 178.223 176.300 0.270 0.000 0.978 35 D CA 1.360 55.477 54.000 0.194 0.000 0.833 35 D CB -0.061 40.856 40.800 0.195 0.000 0.961 35 D HN 0.491 nan 8.370 nan 0.000 0.470 36 E N 0.211 120.579 120.200 0.280 0.000 2.031 36 E HA -0.162 4.188 4.350 0.001 0.000 0.193 36 E C 1.975 178.726 176.600 0.252 0.000 0.994 36 E CA 0.477 57.069 56.400 0.321 0.000 0.800 36 E CB -0.262 29.488 29.700 0.083 0.000 0.752 36 E HN 0.168 nan 8.360 nan 0.000 0.447 37 F N 1.900 121.909 119.950 0.098 0.000 2.043 37 F HA -0.319 4.208 4.527 0.001 0.000 0.297 37 F C 2.457 178.284 175.800 0.046 0.000 1.118 37 F CA 2.130 60.165 58.000 0.058 0.000 1.202 37 F CB -0.559 38.462 39.000 0.036 0.000 0.965 37 F HN -0.049 nan 8.300 nan 0.000 0.482 38 T N -0.430 114.281 114.554 0.263 0.000 2.652 38 T HA -0.335 4.015 4.350 0.001 0.000 0.267 38 T C 1.893 176.600 174.700 0.012 0.000 1.039 38 T CA 1.771 63.964 62.100 0.154 0.000 1.153 38 T CB -0.559 68.391 68.868 0.137 0.000 0.863 38 T HN 0.438 nan 8.240 nan 0.000 0.428 39 Q N -0.129 119.679 119.800 0.013 0.000 2.226 39 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 39 Q C 1.391 177.292 176.000 -0.164 0.000 0.975 39 Q CA 0.998 56.745 55.803 -0.093 0.000 0.866 39 Q CB -0.050 28.590 28.738 -0.164 0.000 0.915 39 Q HN 0.301 nan 8.270 nan 0.000 0.440 40 L N -0.044 121.064 121.223 -0.192 0.000 2.640 40 L HA 0.152 4.492 4.340 0.001 0.000 0.230 40 L C 1.872 178.510 176.870 -0.386 0.000 1.123 40 L CA 0.601 55.249 54.840 -0.319 0.000 0.900 40 L CB -0.018 41.841 42.059 -0.335 0.000 1.146 40 L HN 0.093 nan 8.230 nan 0.000 0.484 41 S N 0.534 116.011 115.700 -0.373 0.000 2.351 41 S HA -0.268 4.203 4.470 0.001 0.000 0.220 41 S C 1.921 176.410 174.600 -0.185 0.000 1.035 41 S CA 2.152 60.143 58.200 -0.349 0.000 1.031 41 S CB 0.105 63.233 63.200 -0.120 0.000 0.928 41 S HN 0.694 nan 8.310 nan 0.000 0.433 42 Q N 0.697 120.425 119.800 -0.120 0.000 2.119 42 Q HA 0.071 4.412 4.340 0.001 0.000 0.201 42 Q C 2.077 178.028 176.000 -0.082 0.000 0.972 42 Q CA 1.991 57.738 55.803 -0.092 0.000 0.847 42 Q CB -0.994 27.698 28.738 -0.076 0.000 0.903 42 Q HN 0.336 nan 8.270 nan 0.000 0.433 43 S N 0.671 116.361 115.700 -0.018 0.000 2.359 43 S HA -0.089 4.381 4.470 0.001 0.000 0.224 43 S C 1.871 176.555 174.600 0.140 0.000 1.035 43 S CA 1.401 59.696 58.200 0.158 0.000 1.018 43 S CB -0.380 62.977 63.200 0.263 0.000 0.876 43 S HN 0.378 nan 8.310 nan 0.000 0.448 44 I N 1.484 122.074 120.570 0.033 0.000 2.179 44 I HA -0.222 3.948 4.170 0.001 0.000 0.242 44 I C 2.680 178.779 176.117 -0.030 0.000 1.088 44 I CA 1.090 62.429 61.300 0.065 0.000 1.357 44 I CB -0.503 37.429 38.000 -0.113 0.000 1.051 44 I HN 0.266 nan 8.210 nan 0.000 0.409 45 A N 0.413 123.180 122.820 -0.089 0.000 1.883 45 A HA -0.306 4.015 4.320 0.001 0.000 0.217 45 A C 2.295 179.741 177.584 -0.230 0.000 1.186 45 A CA 2.275 54.236 52.037 -0.125 0.000 0.624 45 A CB -0.720 18.218 19.000 -0.104 0.000 0.822 45 A HN 0.542 nan 8.150 nan 0.000 0.444 46 E N -1.919 118.091 120.200 -0.316 0.000 2.072 46 E HA -0.123 4.227 4.350 0.001 0.000 0.191 46 E C 1.173 177.306 176.600 -0.778 0.000 0.985 46 E CA 1.413 57.451 56.400 -0.604 0.000 0.801 46 E CB -0.121 29.087 29.700 -0.821 0.000 0.750 46 E HN 0.602 nan 8.360 nan 0.000 0.452 47 F N -1.832 117.927 119.950 -0.318 0.000 2.752 47 F HA 0.238 4.766 4.527 0.001 0.000 0.310 47 F C 1.226 176.619 175.800 -0.678 0.000 1.097 47 F CA -0.077 57.614 58.000 -0.516 0.000 1.238 47 F CB 0.741 39.337 39.000 -0.674 0.000 1.061 47 F HN 0.069 nan 8.300 nan 0.000 0.591 48 H N -1.092 117.930 119.070 -0.080 0.000 2.767 48 H HA 0.371 4.927 4.556 0.000 0.000 0.260 48 H C -0.224 174.892 175.328 -0.354 0.000 1.172 48 H CA 0.166 56.126 56.048 -0.146 0.000 1.048 48 H CB 0.372 30.159 29.762 0.041 0.000 1.697 48 H HN -0.079 nan 8.280 nan 0.000 0.606 49 T N 0.868 115.138 114.554 -0.474 0.000 2.856 49 T HA 0.534 4.884 4.350 0.001 0.000 0.283 49 T C -0.766 173.566 174.700 -0.614 0.000 1.008 49 T CA -0.387 61.492 62.100 -0.367 0.000 0.997 49 T CB 1.655 70.425 68.868 -0.163 0.000 0.992 49 T HN 0.052 nan 8.240 nan 0.000 0.454 50 Y N 0.789 121.085 120.300 -0.007 0.000 2.553 50 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 50 Y C -0.365 175.526 175.900 -0.014 0.000 1.019 50 Y CA -1.275 56.814 58.100 -0.019 0.000 1.032 50 Y CB 2.076 40.516 38.460 -0.035 0.000 1.284 50 Y HN 0.406 nan 8.280 nan 0.000 0.466 51 Q N 2.724 122.603 119.800 0.132 0.000 2.397 51 Q HA 0.551 4.892 4.340 0.001 0.000 0.260 51 Q C -1.481 174.562 176.000 0.072 0.000 1.002 51 Q CA -0.137 55.713 55.803 0.078 0.000 0.716 51 Q CB 1.604 30.365 28.738 0.038 0.000 1.258 51 Q HN 0.495 nan 8.270 nan 0.000 0.477 52 L N 0.469 121.730 121.223 0.063 0.000 2.334 52 L HA 0.830 5.170 4.340 0.001 0.000 0.272 52 L C 0.876 177.764 176.870 0.030 0.000 1.020 52 L CA -1.318 53.548 54.840 0.043 0.000 0.812 52 L CB 1.387 43.461 42.059 0.025 0.000 1.264 52 L HN 0.638 nan 8.230 nan 0.000 0.439 53 G N 0.586 109.401 108.800 0.025 0.000 2.616 53 G HA2 0.195 4.155 3.960 0.001 0.000 0.268 53 G HA3 0.195 4.155 3.960 0.001 0.000 0.268 53 G C -0.252 174.661 174.900 0.020 0.000 1.213 53 G CA -0.532 44.581 45.100 0.021 0.000 0.926 53 G HN 0.663 nan 8.290 nan 0.000 0.523 54 N N -0.904 117.808 118.700 0.019 0.000 2.297 54 N HA 0.389 5.129 4.740 0.001 0.000 0.232 54 N C 1.308 176.831 175.510 0.022 0.000 1.311 54 N CA 1.253 54.315 53.050 0.020 0.000 0.897 54 N CB 0.422 38.921 38.487 0.019 0.000 1.137 54 N HN 1.068 nan 8.380 nan 0.000 0.449 55 G N -0.801 108.014 108.800 0.025 0.000 2.159 55 G HA2 -0.295 3.666 3.960 0.001 0.000 0.256 55 G HA3 -0.295 3.666 3.960 0.001 0.000 0.256 55 G C -0.122 174.799 174.900 0.034 0.000 0.977 55 G CA 0.199 45.317 45.100 0.029 0.000 0.652 55 G HN 0.585 nan 8.290 nan 0.000 0.531 56 R N -0.999 119.519 120.500 0.029 0.000 2.707 56 R HA 0.714 5.054 4.340 0.001 0.000 0.272 56 R C -0.214 176.095 176.300 0.014 0.000 1.011 56 R CA -0.207 55.908 56.100 0.025 0.000 0.893 56 R CB 1.887 32.191 30.300 0.008 0.000 1.233 56 R HN 0.828 nan 8.270 nan 0.000 0.464 57 C N -0.711 118.594 119.300 0.009 0.000 3.173 57 C HA 0.915 5.375 4.460 0.001 0.000 0.310 57 C C -0.615 174.303 174.990 -0.121 0.000 1.306 57 C CA -0.811 58.201 59.018 -0.010 0.000 1.426 57 C CB 1.622 29.401 27.740 0.065 0.000 1.800 57 C HN 0.952 nan 8.230 nan 0.000 0.470 58 S N 0.860 116.413 115.700 -0.244 0.000 2.579 58 S HA 0.910 5.380 4.470 0.001 0.000 0.272 58 S C -0.828 173.442 174.600 -0.550 0.000 1.141 58 S CA -0.021 57.811 58.200 -0.613 0.000 0.843 58 S CB 1.484 64.287 63.200 -0.663 0.000 1.122 58 S HN 2.428 nan 8.310 nan 0.000 0.468 59 S N 0.296 115.468 115.700 -0.880 0.000 2.625 59 S HA 0.768 5.239 4.470 0.001 0.000 0.271 59 S C -2.142 172.314 174.600 -0.241 0.000 1.161 59 S CA -0.740 57.232 58.200 -0.380 0.000 0.820 59 S CB 1.496 64.586 63.200 -0.183 0.000 1.137 59 S HN 1.492 nan 8.310 nan 0.000 0.470 60 L N 2.344 123.543 121.223 -0.039 0.000 2.365 60 L HA 0.863 5.203 4.340 0.001 0.000 0.273 60 L C -2.001 174.887 176.870 0.029 0.000 1.000 60 L CA -0.401 54.442 54.840 0.005 0.000 0.819 60 L CB 1.342 43.414 42.059 0.023 0.000 1.284 60 L HN 0.775 nan 8.230 nan 0.000 0.418 61 L N 4.316 125.562 121.223 0.039 0.000 2.354 61 L HA 0.984 5.324 4.340 0.001 0.000 0.264 61 L C -0.463 176.428 176.870 0.034 0.000 1.008 61 L CA -0.300 54.578 54.840 0.064 0.000 0.819 61 L CB 2.044 44.174 42.059 0.118 0.000 1.339 61 L HN 0.806 nan 8.230 nan 0.000 0.420 62 A N 1.640 124.485 122.820 0.041 0.000 2.401 62 A HA 0.880 5.200 4.320 0.001 0.000 0.310 62 A C -1.318 176.293 177.584 0.045 0.000 1.075 62 A CA -0.500 51.556 52.037 0.033 0.000 0.746 62 A CB 1.864 20.877 19.000 0.022 0.000 1.277 62 A HN 0.569 nan 8.150 nan 0.000 0.425 63 Q N 0.981 120.811 119.800 0.050 0.000 2.305 63 Q HA 0.531 4.871 4.340 0.001 0.000 0.271 63 Q C -1.156 174.863 176.000 0.032 0.000 1.046 63 Q CA -0.180 55.647 55.803 0.041 0.000 0.798 63 Q CB 1.345 30.113 28.738 0.050 0.000 1.286 63 Q HN 0.711 nan 8.270 nan 0.000 0.435 64 R N 3.336 123.832 120.500 -0.007 0.000 2.349 64 R HA 0.656 4.996 4.340 0.001 0.000 0.299 64 R C -0.424 175.808 176.300 -0.115 0.000 1.027 64 R CA -0.408 55.663 56.100 -0.048 0.000 0.958 64 R CB 1.045 31.231 30.300 -0.191 0.000 1.047 64 R HN 0.622 nan 8.270 nan 0.000 0.468 65 I N 2.391 122.901 120.570 -0.099 0.000 2.533 65 I HA 0.203 4.373 4.170 0.001 0.000 0.290 65 I C -0.236 175.818 176.117 -0.106 0.000 1.056 65 I CA -0.800 60.455 61.300 -0.075 0.000 1.057 65 I CB 2.135 40.149 38.000 0.024 0.000 1.240 65 I HN 0.494 nan 8.210 nan 0.000 0.423 66 H N 5.741 124.872 119.070 0.102 0.000 2.820 66 H HA 0.672 5.228 4.556 0.000 0.000 0.248 66 H C -0.347 175.052 175.328 0.119 0.000 1.714 66 H CA -0.130 55.988 56.048 0.117 0.000 1.334 66 H CB 0.471 30.240 29.762 0.012 0.000 1.693 66 H HN 0.714 nan 8.280 nan 0.000 0.548 67 A N 3.074 126.010 122.820 0.194 0.000 2.597 67 A HA 0.469 4.790 4.320 0.001 0.000 0.292 67 A C -3.025 174.636 177.584 0.128 0.000 1.057 67 A CA -1.522 50.597 52.037 0.137 0.000 0.674 67 A CB 1.365 20.420 19.000 0.091 0.000 1.278 67 A HN 0.109 nan 8.150 nan 0.000 0.416 68 P HA 0.213 nan 4.420 nan 0.000 0.271 68 P C -1.863 175.479 177.300 0.070 0.000 1.218 68 P CA -0.995 62.152 63.100 0.078 0.000 0.780 68 P CB 0.556 32.294 31.700 0.063 0.000 0.901 69 P HA -0.127 nan 4.420 nan 0.000 0.223 69 P C 0.826 178.181 177.300 0.091 0.000 1.151 69 P CA 1.353 64.483 63.100 0.050 0.000 0.787 69 P CB 0.214 31.908 31.700 -0.010 0.000 0.788 70 E N -0.193 120.054 120.200 0.078 0.000 2.085 70 E HA -0.124 4.226 4.350 0.001 0.000 0.194 70 E C 2.111 178.788 176.600 0.129 0.000 0.994 70 E CA 1.840 58.312 56.400 0.121 0.000 0.801 70 E CB -1.279 28.469 29.700 0.080 0.000 0.743 70 E HN 0.239 nan 8.360 nan 0.000 0.453 71 T N 0.025 114.630 114.554 0.085 0.000 2.732 71 T HA -0.093 4.257 4.350 0.001 0.000 0.261 71 T C 2.026 176.754 174.700 0.047 0.000 1.040 71 T CA 1.154 63.288 62.100 0.056 0.000 1.145 71 T CB -0.314 68.581 68.868 0.046 0.000 0.866 71 T HN -0.038 nan 8.240 nan 0.000 0.427 72 V N 1.008 120.961 119.914 0.064 0.000 2.287 72 V HA -0.180 3.940 4.120 0.001 0.000 0.248 72 V C 2.035 178.174 176.094 0.075 0.000 1.053 72 V CA 1.591 63.917 62.300 0.043 0.000 1.027 72 V CB -0.666 31.192 31.823 0.059 0.000 0.646 72 V HN 0.690 nan 8.190 nan 0.000 0.447 73 W N 1.341 122.607 121.300 -0.055 0.000 2.388 73 W HA -0.209 4.452 4.660 0.002 0.000 0.294 73 W C 2.663 179.163 176.519 -0.032 0.000 1.212 73 W CA 1.605 58.919 57.345 -0.052 0.000 1.271 73 W CB -0.147 29.281 29.460 -0.054 0.000 1.126 73 W HN 0.506 nan 8.180 nan 0.000 0.535 74 S N 0.448 116.083 115.700 -0.108 0.000 2.419 74 S HA -0.200 4.270 4.470 0.001 0.000 0.235 74 S C 1.592 176.057 174.600 -0.224 0.000 1.019 74 S CA 1.637 59.714 58.200 -0.205 0.000 0.982 74 S CB -0.812 62.351 63.200 -0.062 0.000 0.789 74 S HN 0.107 nan 8.310 nan 0.000 0.490 75 V N 0.966 120.774 119.914 -0.177 0.000 2.500 75 V HA 0.023 4.143 4.120 0.001 0.000 0.243 75 V C 2.603 178.583 176.094 -0.190 0.000 1.039 75 V CA 0.979 63.184 62.300 -0.159 0.000 1.053 75 V CB -0.594 31.139 31.823 -0.149 0.000 0.695 75 V HN 0.416 nan 8.190 nan 0.000 0.463 76 V N 1.927 121.692 119.914 -0.248 0.000 2.380 76 V HA -0.272 3.848 4.120 0.001 0.000 0.251 76 V C 2.587 178.535 176.094 -0.245 0.000 1.063 76 V CA 2.605 64.793 62.300 -0.186 0.000 1.055 76 V CB -0.867 30.945 31.823 -0.017 0.000 0.657 76 V HN 0.717 nan 8.190 nan 0.000 0.455 77 R N -0.116 120.009 120.500 -0.625 0.000 2.299 77 R HA 0.033 4.373 4.340 0.001 0.000 0.197 77 R C 1.153 177.309 176.300 -0.241 0.000 0.971 77 R CA 0.092 55.776 56.100 -0.694 0.000 1.030 77 R CB -0.110 29.370 30.300 -1.367 0.000 0.932 77 R HN 0.189 nan 8.270 nan 0.000 0.477 78 R N 1.625 122.039 120.500 -0.144 0.000 2.893 78 R HA 0.019 4.360 4.340 0.001 0.000 0.243 78 R C 0.011 176.329 176.300 0.030 0.000 1.481 78 R CA -0.238 55.840 56.100 -0.036 0.000 1.250 78 R CB -0.224 30.039 30.300 -0.061 0.000 1.213 78 R HN 0.239 nan 8.270 nan 0.000 0.609 79 F N 2.323 122.254 119.950 -0.032 0.000 2.269 79 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 79 F C 1.637 177.357 175.800 -0.133 0.000 1.082 79 F CA 1.726 59.711 58.000 -0.026 0.000 1.360 79 F CB 0.330 39.393 39.000 0.106 0.000 1.041 79 F HN 0.411 nan 8.300 nan 0.000 0.512 80 D N -0.307 119.987 120.400 -0.177 0.000 2.363 80 D HA -0.097 4.543 4.640 0.001 0.000 0.220 80 D C 0.749 176.822 176.300 -0.378 0.000 0.994 80 D CA 0.537 54.242 54.000 -0.492 0.000 0.890 80 D CB -0.460 39.893 40.800 -0.746 0.000 0.906 80 D HN 0.334 nan 8.370 nan 0.000 0.530 81 R N 0.476 120.811 120.500 -0.275 0.000 2.718 81 R HA 0.192 4.533 4.340 0.001 0.000 0.307 81 R C -1.922 174.249 176.300 -0.214 0.000 1.244 81 R CA -0.897 55.070 56.100 -0.222 0.000 1.348 81 R CB 1.268 31.481 30.300 -0.145 0.000 1.304 81 R HN 0.044 nan 8.270 nan 0.000 0.663 82 P HA -0.256 nan 4.420 nan 0.000 0.221 82 P C 0.907 177.950 177.300 -0.429 0.000 1.145 82 P CA 1.185 64.050 63.100 -0.392 0.000 0.795 82 P CB 0.390 31.788 31.700 -0.503 0.000 0.775 83 Q N 0.115 119.730 119.800 -0.308 0.000 2.437 83 Q HA -0.082 4.258 4.340 0.001 0.000 0.210 83 Q C 2.043 177.922 176.000 -0.203 0.000 0.972 83 Q CA 0.823 56.471 55.803 -0.258 0.000 0.903 83 Q CB -1.205 27.418 28.738 -0.192 0.000 0.967 83 Q HN 0.295 nan 8.270 nan 0.000 0.486 84 I N 0.686 121.169 120.570 -0.143 0.000 2.335 84 I HA -0.271 3.899 4.170 0.001 0.000 0.251 84 I C 1.918 178.031 176.117 -0.005 0.000 1.129 84 I CA 1.965 63.235 61.300 -0.050 0.000 1.402 84 I CB -0.151 37.862 38.000 0.022 0.000 1.069 84 I HN 0.348 nan 8.210 nan 0.000 0.424 85 Y N -1.265 118.934 120.300 -0.168 0.000 2.448 85 Y HA 0.414 4.964 4.550 0.000 0.000 0.257 85 Y C 0.441 176.169 175.900 -0.286 0.000 1.089 85 Y CA -0.880 57.095 58.100 -0.209 0.000 1.245 85 Y CB -0.169 38.203 38.460 -0.147 0.000 1.282 85 Y HN -0.241 nan 8.280 nan 0.000 0.529 86 K N 2.680 122.675 120.400 -0.675 0.000 2.263 86 K HA 0.144 4.464 4.320 0.001 0.000 0.282 86 K C 0.025 176.397 176.600 -0.379 0.000 1.089 86 K CA -0.389 55.571 56.287 -0.545 0.000 0.907 86 K CB 0.353 32.510 32.500 -0.571 0.000 1.148 86 K HN 0.421 nan 8.250 nan 0.000 0.470 87 H N 1.894 120.719 119.070 -0.408 0.000 2.353 87 H HA -0.151 4.406 4.556 0.001 0.000 0.298 87 H C 0.979 176.006 175.328 -0.502 0.000 1.103 87 H CA 1.762 57.477 56.048 -0.555 0.000 1.293 87 H CB 0.113 29.250 29.762 -1.041 0.000 1.372 87 H HN 0.483 nan 8.280 nan 0.000 0.501 88 F N 0.380 120.349 119.950 0.030 0.000 2.765 88 F HA 0.122 4.649 4.527 0.001 0.000 0.302 88 F C 0.766 176.528 175.800 -0.064 0.000 1.111 88 F CA -0.083 57.908 58.000 -0.016 0.000 1.359 88 F CB 0.312 39.296 39.000 -0.026 0.000 1.097 88 F HN -0.062 nan 8.300 nan 0.000 0.577 89 I N 1.549 122.112 120.570 -0.011 0.000 2.312 89 I HA 0.068 4.238 4.170 0.001 0.000 0.291 89 I C 1.397 177.470 176.117 -0.074 0.000 1.031 89 I CA -0.290 60.967 61.300 -0.071 0.000 1.293 89 I CB 1.109 39.010 38.000 -0.166 0.000 1.403 89 I HN 0.171 nan 8.210 nan 0.000 0.484 90 K N 4.928 125.299 120.400 -0.048 0.000 2.116 90 K HA -0.011 4.309 4.320 0.001 0.000 0.203 90 K C 0.347 176.904 176.600 -0.071 0.000 1.052 90 K CA 0.813 57.071 56.287 -0.049 0.000 0.952 90 K CB 0.463 32.947 32.500 -0.027 0.000 0.729 90 K HN 0.751 nan 8.250 nan 0.000 0.446 91 S N -1.424 114.223 115.700 -0.088 0.000 2.565 91 S HA 0.393 4.864 4.470 0.001 0.000 0.269 91 S C -1.441 173.078 174.600 -0.136 0.000 1.153 91 S CA -1.147 56.991 58.200 -0.103 0.000 0.835 91 S CB 1.670 64.822 63.200 -0.079 0.000 1.122 91 S HN 0.188 nan 8.310 nan 0.000 0.462 92 C N 1.774 120.979 119.300 -0.159 0.000 2.481 92 C HA 0.730 5.190 4.460 0.001 0.000 0.324 92 C C -1.153 173.725 174.990 -0.187 0.000 1.170 92 C CA -0.254 58.642 59.018 -0.203 0.000 1.361 92 C CB -0.198 27.374 27.740 -0.279 0.000 1.977 92 C HN 1.025 nan 8.230 nan 0.000 0.459 93 N N 2.774 121.377 118.700 -0.162 0.000 2.362 93 N HA 0.761 5.502 4.740 0.001 0.000 0.298 93 N C -0.654 174.777 175.510 -0.131 0.000 1.048 93 N CA -0.582 52.391 53.050 -0.129 0.000 0.858 93 N CB 2.082 40.524 38.487 -0.075 0.000 1.218 93 N HN 0.675 nan 8.380 nan 0.000 0.488 94 V N -0.977 118.857 119.914 -0.134 0.000 3.074 94 V HA 0.646 4.767 4.120 0.001 0.000 0.314 94 V C 0.422 176.531 176.094 0.026 0.000 1.117 94 V CA -1.038 61.210 62.300 -0.088 0.000 1.014 94 V CB 1.488 33.073 31.823 -0.396 0.000 1.057 94 V HN 0.664 nan 8.190 nan 0.000 0.438 95 S N 0.339 116.128 115.700 0.149 0.000 2.569 95 S HA 0.053 4.523 4.470 0.001 0.000 0.274 95 S C 1.121 175.800 174.600 0.131 0.000 1.353 95 S CA 0.804 59.087 58.200 0.139 0.000 1.023 95 S CB 0.587 63.889 63.200 0.170 0.000 0.876 95 S HN 1.151 nan 8.310 nan 0.000 0.540 96 E N 1.192 121.444 120.200 0.086 0.000 2.204 96 E HA -0.093 4.258 4.350 0.001 0.000 0.194 96 E C 0.268 176.922 176.600 0.090 0.000 0.989 96 E CA 1.146 57.589 56.400 0.071 0.000 0.824 96 E CB -0.176 29.550 29.700 0.044 0.000 0.756 96 E HN 0.596 nan 8.360 nan 0.000 0.477 97 D N 0.385 120.843 120.400 0.095 0.000 2.395 97 D HA 0.086 4.726 4.640 0.001 0.000 0.226 97 D C -0.729 175.632 176.300 0.101 0.000 1.146 97 D CA -0.334 53.714 54.000 0.079 0.000 0.830 97 D CB -0.473 40.353 40.800 0.043 0.000 0.958 97 D HN 0.122 nan 8.370 nan 0.000 0.501 98 F N 2.131 122.094 119.950 0.021 0.000 2.623 98 F HA -0.009 4.518 4.527 -0.001 0.000 0.383 98 F C 0.565 176.380 175.800 0.026 0.000 1.077 98 F CA 0.436 58.455 58.000 0.032 0.000 1.268 98 F CB 0.478 39.503 39.000 0.041 0.000 1.053 98 F HN -0.167 nan 8.300 nan 0.000 0.571 99 E N 6.016 125.709 120.200 -0.846 0.000 2.293 99 E HA 0.281 4.631 4.350 0.001 0.000 0.270 99 E C -1.307 174.691 176.600 -1.004 0.000 0.879 99 E CA -1.370 54.633 56.400 -0.660 0.000 0.756 99 E CB 1.838 31.358 29.700 -0.300 0.000 1.208 99 E HN 0.736 nan 8.360 nan 0.000 0.428 100 M N 4.639 123.883 119.600 -0.593 0.000 2.383 100 M HA 0.245 4.725 4.480 0.001 0.000 0.337 100 M C -0.941 175.222 176.300 -0.228 0.000 1.422 100 M CA 0.518 55.605 55.300 -0.355 0.000 1.333 100 M CB -0.202 32.391 32.600 -0.012 0.000 1.488 100 M HN 0.378 nan 8.290 nan 0.000 0.454 101 R N 2.962 123.305 120.500 -0.260 0.000 2.536 101 R HA 0.441 4.781 4.340 0.001 0.000 0.269 101 R C -1.407 174.788 176.300 -0.175 0.000 1.113 101 R CA -0.765 55.229 56.100 -0.176 0.000 0.948 101 R CB 1.719 31.912 30.300 -0.179 0.000 1.237 101 R HN 0.462 nan 8.270 nan 0.000 0.441 102 V N 3.714 123.557 119.914 -0.118 0.000 2.678 102 V HA 0.048 4.169 4.120 0.001 0.000 0.304 102 V C 1.457 177.490 176.094 -0.102 0.000 1.086 102 V CA 2.332 64.569 62.300 -0.105 0.000 1.246 102 V CB 0.779 32.573 31.823 -0.048 0.000 0.861 102 V HN 1.152 nan 8.190 nan 0.000 0.491 103 G N 2.748 111.483 108.800 -0.108 0.000 2.213 103 G HA2 -0.237 3.724 3.960 0.001 0.000 0.226 103 G HA3 -0.237 3.724 3.960 0.001 0.000 0.226 103 G C 0.445 175.314 174.900 -0.052 0.000 0.992 103 G CA -0.007 45.060 45.100 -0.055 0.000 0.632 103 G HN 1.420 nan 8.290 nan 0.000 0.511 104 C N 1.685 120.915 119.300 -0.117 0.000 2.700 104 C HA 0.827 5.287 4.460 0.001 0.000 0.397 104 C C 1.041 176.104 174.990 0.121 0.000 1.301 104 C CA 0.518 59.519 59.018 -0.028 0.000 2.219 104 C CB 0.504 28.150 27.740 -0.156 0.000 2.699 104 C HN 1.403 nan 8.230 nan 0.000 0.669 105 T N -0.215 114.540 114.554 0.336 0.000 2.916 105 T HA 0.862 5.212 4.350 0.001 0.000 0.292 105 T C -0.757 174.231 174.700 0.480 0.000 1.064 105 T CA -0.861 61.490 62.100 0.419 0.000 1.011 105 T CB 1.523 70.531 68.868 0.234 0.000 1.152 105 T HN 1.203 nan 8.240 nan 0.000 0.510 106 R N 0.170 120.839 120.500 0.282 0.000 2.774 106 R HA 0.645 4.985 4.340 0.001 0.000 0.272 106 R C -1.906 174.366 176.300 -0.046 0.000 1.000 106 R CA -0.952 55.148 56.100 -0.001 0.000 0.906 106 R CB 1.565 31.634 30.300 -0.385 0.000 1.227 106 R HN 0.539 nan 8.270 nan 0.000 0.468 107 D N 2.358 122.709 120.400 -0.082 0.000 2.381 107 D HA 0.278 4.918 4.640 0.001 0.000 0.235 107 D C -0.316 175.912 176.300 -0.120 0.000 1.068 107 D CA -0.358 53.601 54.000 -0.069 0.000 0.832 107 D CB 2.419 43.200 40.800 -0.031 0.000 1.101 107 D HN 0.431 nan 8.370 nan 0.000 0.515 108 V N 0.750 120.588 119.914 -0.126 0.000 2.547 108 V HA 0.577 4.697 4.120 0.001 0.000 0.299 108 V C -0.221 175.818 176.094 -0.091 0.000 1.040 108 V CA -0.841 61.369 62.300 -0.150 0.000 0.913 108 V CB 2.056 33.752 31.823 -0.212 0.000 0.992 108 V HN 0.310 nan 8.190 nan 0.000 0.449 109 N N 2.637 121.287 118.700 -0.083 0.000 2.392 109 N HA 0.535 5.276 4.740 0.001 0.000 0.283 109 N C -0.678 174.808 175.510 -0.040 0.000 1.003 109 N CA -0.368 52.653 53.050 -0.048 0.000 0.892 109 N CB 2.287 40.750 38.487 -0.041 0.000 1.193 109 N HN 0.622 nan 8.380 nan 0.000 0.487 110 V N 2.784 122.688 119.914 -0.016 0.000 2.732 110 V HA 0.243 4.364 4.120 0.001 0.000 0.297 110 V C 1.247 177.352 176.094 0.019 0.000 1.060 110 V CA -0.855 61.450 62.300 0.007 0.000 1.038 110 V CB 0.733 32.565 31.823 0.015 0.000 1.003 110 V HN 0.571 nan 8.190 nan 0.000 0.481 111 I N 1.641 122.238 120.570 0.046 0.000 3.205 111 I HA 0.124 4.294 4.170 0.001 0.000 0.287 111 I C 0.698 176.837 176.117 0.037 0.000 1.266 111 I CA 0.282 61.610 61.300 0.046 0.000 1.378 111 I CB 0.094 38.143 38.000 0.082 0.000 1.347 111 I HN 0.541 nan 8.210 nan 0.000 0.603 112 S N 2.625 118.340 115.700 0.026 0.000 2.579 112 S HA 0.438 4.908 4.470 0.001 0.000 0.275 112 S C 1.057 175.667 174.600 0.017 0.000 1.345 112 S CA 0.219 58.429 58.200 0.017 0.000 1.031 112 S CB 0.919 64.125 63.200 0.011 0.000 0.892 112 S HN 1.363 nan 8.310 nan 0.000 0.529 113 G N 0.368 109.172 108.800 0.007 0.000 2.176 113 G HA2 -0.184 3.777 3.960 0.001 0.000 0.232 113 G HA3 -0.184 3.777 3.960 0.001 0.000 0.232 113 G C -0.050 174.845 174.900 -0.008 0.000 0.986 113 G CA -0.232 44.869 45.100 0.001 0.000 0.643 113 G HN 0.505 nan 8.290 nan 0.000 0.522 114 L N 0.936 122.154 121.223 -0.008 0.000 2.416 114 L HA 0.400 4.740 4.340 0.001 0.000 0.262 114 L C -0.352 176.501 176.870 -0.027 0.000 1.093 114 L CA -1.483 53.343 54.840 -0.024 0.000 0.801 114 L CB 0.728 42.772 42.059 -0.025 0.000 1.191 114 L HN -0.059 nan 8.230 nan 0.000 0.459 115 P HA 0.035 nan 4.420 nan 0.000 0.244 115 P C -0.297 176.992 177.300 -0.018 0.000 1.211 115 P CA 0.439 63.504 63.100 -0.059 0.000 0.760 115 P CB 0.341 31.959 31.700 -0.137 0.000 0.961 116 A N 0.018 122.848 122.820 0.017 0.000 2.556 116 A HA 0.595 4.916 4.320 0.001 0.000 0.294 116 A C 0.367 177.974 177.584 0.038 0.000 1.091 116 A CA -0.649 51.421 52.037 0.055 0.000 0.704 116 A CB 1.005 20.073 19.000 0.113 0.000 1.300 116 A HN -0.158 nan 8.150 nan 0.000 0.406 117 N N -0.355 118.372 118.700 0.045 0.000 2.460 117 N HA 0.145 4.885 4.740 0.001 0.000 0.193 117 N C 0.114 175.641 175.510 0.029 0.000 1.080 117 N CA 1.442 54.508 53.050 0.028 0.000 0.869 117 N CB 0.873 39.370 38.487 0.017 0.000 1.201 117 N HN 0.929 nan 8.380 nan 0.000 0.457 118 T N -2.660 111.929 114.554 0.058 0.000 2.853 118 T HA 0.624 4.975 4.350 0.001 0.000 0.311 118 T C -1.122 173.645 174.700 0.111 0.000 1.307 118 T CA -0.741 61.389 62.100 0.050 0.000 1.019 118 T CB 2.495 71.389 68.868 0.044 0.000 1.264 118 T HN -0.110 nan 8.240 nan 0.000 0.497 119 S N 0.047 115.775 115.700 0.047 0.000 2.546 119 S HA 0.700 5.170 4.470 0.001 0.000 0.272 119 S C -1.392 173.232 174.600 0.040 0.000 1.140 119 S CA -0.816 57.410 58.200 0.043 0.000 0.920 119 S CB 1.540 64.653 63.200 -0.144 0.000 1.083 119 S HN 1.030 nan 8.310 nan 0.000 0.476 120 R N 3.075 123.641 120.500 0.110 0.000 2.343 120 R HA 0.616 4.956 4.340 0.001 0.000 0.320 120 R C -1.059 175.330 176.300 0.149 0.000 0.956 120 R CA -0.184 55.977 56.100 0.102 0.000 0.836 120 R CB 0.612 30.979 30.300 0.112 0.000 1.151 120 R HN 0.736 nan 8.270 nan 0.000 0.450 121 E N 2.838 123.129 120.200 0.152 0.000 2.288 121 E HA 0.438 4.789 4.350 0.001 0.000 0.268 121 E C -1.049 175.801 176.600 0.418 0.000 0.885 121 E CA -1.084 55.481 56.400 0.275 0.000 0.767 121 E CB 2.654 32.412 29.700 0.097 0.000 1.220 121 E HN 0.450 nan 8.360 nan 0.000 0.427 122 R N 2.554 123.325 120.500 0.452 0.000 2.562 122 R HA 0.362 4.702 4.340 0.001 0.000 0.298 122 R C -1.304 175.129 176.300 0.221 0.000 0.961 122 R CA -0.898 55.394 56.100 0.320 0.000 0.881 122 R CB 0.974 31.394 30.300 0.201 0.000 1.159 122 R HN 0.391 nan 8.270 nan 0.000 0.450 123 L N 4.229 125.306 121.223 -0.244 0.000 2.319 123 L HA 0.210 4.550 4.340 0.001 0.000 0.280 123 L C -0.058 176.753 176.870 -0.099 0.000 1.099 123 L CA 0.636 55.217 54.840 -0.432 0.000 0.828 123 L CB 1.128 42.589 42.059 -0.997 0.000 1.150 123 L HN 0.751 nan 8.230 nan 0.000 0.442 124 D N 4.632 125.054 120.400 0.036 0.000 2.380 124 D HA 0.221 4.862 4.640 0.001 0.000 0.212 124 D C -0.192 176.134 176.300 0.044 0.000 1.021 124 D CA 0.814 54.845 54.000 0.052 0.000 0.884 124 D CB 0.539 41.393 40.800 0.089 0.000 1.001 124 D HN 0.351 nan 8.370 nan 0.000 0.506 125 L N 0.751 122.007 121.223 0.055 0.000 2.472 125 L HA 0.444 4.784 4.340 0.001 0.000 0.260 125 L C -1.101 175.822 176.870 0.089 0.000 0.963 125 L CA -0.463 54.417 54.840 0.067 0.000 0.829 125 L CB 3.347 45.449 42.059 0.071 0.000 1.348 125 L HN -0.202 nan 8.230 nan 0.000 0.408 126 L N 3.210 124.491 121.223 0.097 0.000 2.549 126 L HA 0.370 4.711 4.340 0.001 0.000 0.260 126 L C -1.700 175.281 176.870 0.186 0.000 1.109 126 L CA -0.038 54.907 54.840 0.175 0.000 0.900 126 L CB 1.182 43.295 42.059 0.091 0.000 1.119 126 L HN 0.621 nan 8.230 nan 0.000 0.471 127 D N 2.333 122.839 120.400 0.176 0.000 2.427 127 D HA 0.163 4.804 4.640 0.001 0.000 0.226 127 D C 0.410 176.698 176.300 -0.019 0.000 1.076 127 D CA -0.150 53.869 54.000 0.032 0.000 0.849 127 D CB 1.424 42.182 40.800 -0.071 0.000 1.052 127 D HN 0.411 nan 8.370 nan 0.000 0.515 128 D N 2.293 122.760 120.400 0.111 0.000 2.363 128 D HA -0.110 4.531 4.640 0.001 0.000 0.220 128 D C 0.969 177.198 176.300 -0.119 0.000 0.994 128 D CA 0.376 54.458 54.000 0.136 0.000 0.890 128 D CB 0.667 41.629 40.800 0.270 0.000 0.906 128 D HN 0.499 nan 8.370 nan 0.000 0.530 129 D N 0.923 121.233 120.400 -0.150 0.000 2.232 129 D HA -0.007 4.634 4.640 0.001 0.000 0.220 129 D C 1.835 177.964 176.300 -0.285 0.000 0.982 129 D CA 0.558 54.456 54.000 -0.171 0.000 0.892 129 D CB 0.261 41.002 40.800 -0.099 0.000 1.040 129 D HN 0.008 nan 8.370 nan 0.000 0.463 130 R N 0.185 120.512 120.500 -0.289 0.000 2.235 130 R HA 0.140 4.481 4.340 0.001 0.000 0.213 130 R C 0.259 176.198 176.300 -0.602 0.000 1.059 130 R CA 0.191 56.087 56.100 -0.340 0.000 0.997 130 R CB 0.019 30.202 30.300 -0.195 0.000 0.884 130 R HN 0.210 nan 8.270 nan 0.000 0.462 131 R N -0.017 119.895 120.500 -0.980 0.000 3.184 131 R HA -0.105 4.235 4.340 0.001 0.000 0.257 131 R C -1.299 174.318 176.300 -1.139 0.000 0.999 131 R CA 0.257 55.274 56.100 -1.805 0.000 0.670 131 R CB -2.132 27.372 30.300 -1.327 0.000 1.197 131 R HN -0.011 nan 8.270 nan 0.000 0.419 132 V N 0.251 119.701 119.914 -0.773 0.000 2.540 132 V HA 0.593 4.713 4.120 0.001 0.000 0.302 132 V C 0.383 176.510 176.094 0.054 0.000 1.035 132 V CA -0.387 61.678 62.300 -0.391 0.000 0.873 132 V CB 2.163 33.602 31.823 -0.640 0.000 0.992 132 V HN 0.367 nan 8.190 nan 0.000 0.428 133 T N 2.580 117.256 114.554 0.203 0.000 2.865 133 T HA 0.914 5.264 4.350 0.001 0.000 0.294 133 T C -0.388 174.430 174.700 0.196 0.000 1.119 133 T CA 0.109 62.366 62.100 0.263 0.000 1.007 133 T CB 2.017 71.100 68.868 0.358 0.000 1.225 133 T HN 1.178 nan 8.240 nan 0.000 0.515 134 G N 0.992 109.931 108.800 0.231 0.000 2.601 134 G HA2 0.648 4.608 3.960 0.001 0.000 0.291 134 G HA3 0.648 4.608 3.960 0.001 0.000 0.291 134 G C -1.846 173.264 174.900 0.349 0.000 1.456 134 G CA -0.614 44.633 45.100 0.245 0.000 0.804 134 G HN 0.890 nan 8.290 nan 0.000 0.499 135 F N -1.106 118.978 119.950 0.224 0.000 2.685 135 F HA 0.902 5.430 4.527 0.002 0.000 0.315 135 F C -0.511 175.432 175.800 0.238 0.000 1.126 135 F CA -1.366 56.782 58.000 0.248 0.000 0.950 135 F CB 1.583 40.830 39.000 0.411 0.000 1.360 135 F HN 0.498 nan 8.300 nan 0.000 0.469 136 S N 1.134 117.069 115.700 0.392 0.000 2.542 136 S HA 0.656 5.126 4.470 0.001 0.000 0.293 136 S C -0.830 174.031 174.600 0.436 0.000 1.089 136 S CA -0.715 57.642 58.200 0.261 0.000 0.961 136 S CB 1.666 64.979 63.200 0.188 0.000 1.062 136 S HN 0.582 nan 8.310 nan 0.000 0.483 137 I N 2.783 123.581 120.570 0.380 0.000 2.301 137 I HA 0.177 4.347 4.170 0.001 0.000 0.292 137 I C 1.384 177.666 176.117 0.275 0.000 1.046 137 I CA -0.195 61.306 61.300 0.335 0.000 1.282 137 I CB 1.162 39.310 38.000 0.247 0.000 1.409 137 I HN 0.832 nan 8.210 nan 0.000 0.484 138 T N 1.116 115.814 114.554 0.240 0.000 3.044 138 T HA 0.390 4.740 4.350 0.001 0.000 0.250 138 T C 0.708 175.514 174.700 0.176 0.000 1.081 138 T CA 0.144 62.356 62.100 0.188 0.000 1.040 138 T CB 0.572 69.534 68.868 0.156 0.000 0.962 138 T HN 0.712 nan 8.240 nan 0.000 0.506 139 G N -1.166 107.767 108.800 0.222 0.000 2.490 139 G HA2 0.599 4.559 3.960 0.001 0.000 0.308 139 G HA3 0.599 4.559 3.960 0.001 0.000 0.308 139 G C -0.321 174.729 174.900 0.250 0.000 1.286 139 G CA -0.104 45.100 45.100 0.174 0.000 0.825 139 G HN 1.152 nan 8.290 nan 0.000 0.479 140 G N -1.328 107.530 108.800 0.096 0.000 2.479 140 G HA2 0.227 4.187 3.960 0.001 0.000 0.686 140 G HA3 0.227 4.187 3.960 0.001 0.000 0.686 140 G C -0.725 174.156 174.900 -0.031 0.000 1.295 140 G CA -0.204 44.968 45.100 0.120 0.000 0.922 140 G HN 0.784 nan 8.290 nan 0.000 0.582 141 E N 1.306 121.543 120.200 0.061 0.000 1.893 141 E HA 0.493 4.843 4.350 0.001 0.000 0.269 141 E C 0.333 176.970 176.600 0.061 0.000 1.129 141 E CA 0.183 56.578 56.400 -0.008 0.000 0.904 141 E CB 0.204 29.913 29.700 0.016 0.000 1.077 141 E HN 0.816 nan 8.360 nan 0.000 0.407 142 H N -0.609 118.464 119.070 0.005 0.000 2.868 142 H HA 0.361 4.917 4.556 0.000 0.000 0.278 142 H C -0.770 174.565 175.328 0.011 0.000 1.454 142 H CA -1.134 54.919 56.048 0.009 0.000 1.145 142 H CB 0.648 30.422 29.762 0.020 0.000 1.808 142 H HN 0.053 nan 8.280 nan 0.000 0.500 143 R N 0.787 121.400 120.500 0.189 0.000 2.727 143 R HA 0.329 4.670 4.340 0.001 0.000 0.410 143 R C -0.653 175.783 176.300 0.227 0.000 1.101 143 R CA -0.271 55.893 56.100 0.107 0.000 1.045 143 R CB -0.094 30.215 30.300 0.015 0.000 1.380 143 R HN 0.598 nan 8.270 nan 0.000 0.587 144 L N 1.577 123.077 121.223 0.462 0.000 2.603 144 L HA 0.421 4.761 4.340 0.001 0.000 0.242 144 L C 0.176 177.260 176.870 0.358 0.000 1.169 144 L CA -0.767 54.266 54.840 0.323 0.000 1.029 144 L CB 0.621 42.755 42.059 0.125 0.000 1.361 144 L HN -0.120 nan 8.230 nan 0.000 0.439 145 R N 2.079 122.729 120.500 0.251 0.000 2.442 145 R HA 0.139 4.479 4.340 0.001 0.000 0.291 145 R C 0.709 177.122 176.300 0.189 0.000 1.069 145 R CA 0.210 56.430 56.100 0.200 0.000 1.022 145 R CB 0.191 30.555 30.300 0.107 0.000 0.976 145 R HN 0.410 nan 8.270 nan 0.000 0.443 146 N N 1.862 120.672 118.700 0.183 0.000 2.725 146 N HA -0.324 4.416 4.740 0.001 0.000 0.249 146 N C -1.123 174.482 175.510 0.159 0.000 1.103 146 N CA 0.861 54.000 53.050 0.149 0.000 0.707 146 N CB -1.471 37.073 38.487 0.095 0.000 1.043 146 N HN 0.553 nan 8.380 nan 0.000 0.553 147 Y N 1.404 121.751 120.300 0.079 0.000 2.425 147 Y HA 0.237 4.787 4.550 0.001 0.000 0.331 147 Y C 0.605 176.495 175.900 -0.017 0.000 1.157 147 Y CA 0.464 58.583 58.100 0.030 0.000 1.372 147 Y CB 0.602 39.064 38.460 0.003 0.000 1.253 147 Y HN 0.058 nan 8.280 nan 0.000 0.536 148 K N 4.275 124.401 120.400 -0.456 0.000 2.535 148 K HA 0.513 4.833 4.320 0.001 0.000 0.251 148 K C -1.583 174.695 176.600 -0.536 0.000 0.942 148 K CA -0.585 55.494 56.287 -0.346 0.000 0.798 148 K CB 1.169 33.590 32.500 -0.131 0.000 1.267 148 K HN 0.727 nan 8.250 nan 0.000 0.434 149 S N 1.083 116.491 115.700 -0.487 0.000 2.599 149 S HA 0.753 5.223 4.470 0.001 0.000 0.294 149 S C -0.989 173.581 174.600 -0.050 0.000 1.094 149 S CA -0.711 57.337 58.200 -0.253 0.000 0.931 149 S CB 1.973 65.069 63.200 -0.173 0.000 1.093 149 S HN 0.229 nan 8.310 nan 0.000 0.488 150 V N 1.395 121.385 119.914 0.127 0.000 2.638 150 V HA 0.635 4.756 4.120 0.001 0.000 0.306 150 V C -0.658 175.611 176.094 0.291 0.000 1.052 150 V CA -0.454 61.948 62.300 0.170 0.000 0.885 150 V CB 2.034 33.923 31.823 0.111 0.000 0.999 150 V HN 1.075 nan 8.190 nan 0.000 0.424 151 T N 2.979 117.677 114.554 0.241 0.000 2.812 151 T HA 0.647 4.998 4.350 0.001 0.000 0.282 151 T C -0.108 174.695 174.700 0.172 0.000 0.990 151 T CA -0.518 61.741 62.100 0.265 0.000 0.960 151 T CB 1.533 70.570 68.868 0.282 0.000 0.948 151 T HN 0.912 nan 8.240 nan 0.000 0.438 152 T N -0.219 114.446 114.554 0.185 0.000 2.887 152 T HA 0.774 5.124 4.350 0.001 0.000 0.288 152 T C -0.600 174.038 174.700 -0.103 0.000 1.021 152 T CA -0.763 61.324 62.100 -0.020 0.000 1.000 152 T CB 1.350 70.250 68.868 0.053 0.000 1.034 152 T HN 0.287 nan 8.240 nan 0.000 0.467 153 V N 3.750 123.429 119.914 -0.391 0.000 2.495 153 V HA 0.507 4.628 4.120 0.001 0.000 0.298 153 V C -0.562 175.176 176.094 -0.594 0.000 1.031 153 V CA -0.756 61.372 62.300 -0.287 0.000 0.871 153 V CB 1.215 33.007 31.823 -0.051 0.000 0.988 153 V HN 0.949 nan 8.190 nan 0.000 0.432 154 H N 3.803 122.875 119.070 0.004 0.000 2.667 154 H HA 0.455 5.012 4.556 0.001 0.000 0.353 154 H C -0.458 174.845 175.328 -0.041 0.000 1.072 154 H CA -0.748 55.278 56.048 -0.036 0.000 1.214 154 H CB 2.430 32.213 29.762 0.035 0.000 1.600 154 H HN 0.563 nan 8.280 nan 0.000 0.527 155 R N 2.652 123.092 120.500 -0.099 0.000 2.357 155 R HA 0.346 4.686 4.340 0.001 0.000 0.296 155 R C -1.386 174.630 176.300 -0.474 0.000 1.052 155 R CA -0.203 55.784 56.100 -0.189 0.000 0.988 155 R CB 0.439 30.622 30.300 -0.196 0.000 1.025 155 R HN 0.322 nan 8.270 nan 0.000 0.469 156 F N 1.586 121.207 119.950 -0.548 0.000 2.565 156 F HA 0.309 4.836 4.527 0.000 0.000 0.313 156 F C -0.420 174.955 175.800 -0.708 0.000 1.091 156 F CA -0.649 56.853 58.000 -0.830 0.000 0.915 156 F CB 2.465 40.353 39.000 -1.852 0.000 1.208 156 F HN 0.463 nan 8.300 nan 0.000 0.453 157 E N 3.469 123.523 120.200 -0.244 0.000 2.155 157 E HA 0.273 4.623 4.350 0.001 0.000 0.264 157 E C -0.541 176.157 176.600 0.164 0.000 0.886 157 E CA -0.927 55.448 56.400 -0.041 0.000 0.752 157 E CB 1.980 31.661 29.700 -0.032 0.000 1.133 157 E HN 0.392 nan 8.360 nan 0.000 0.414 165 I N 5.613 126.311 120.570 0.214 0.000 2.371 165 I HA 0.507 4.677 4.170 0.001 0.000 0.290 165 I C -0.021 176.284 176.117 0.314 0.000 1.028 165 I CA -0.031 61.373 61.300 0.173 0.000 1.345 165 I CB 0.494 38.545 38.000 0.086 0.000 1.407 165 I HN 0.486 nan 8.210 nan 0.000 0.501 166 W N 3.666 125.036 121.300 0.117 0.000 3.040 166 W HA 0.696 5.356 4.660 0.000 0.000 0.344 166 W C -1.447 175.140 176.519 0.114 0.000 1.201 166 W CA -1.064 56.326 57.345 0.074 0.000 1.119 166 W CB 0.688 30.145 29.460 -0.004 0.000 1.478 166 W HN 0.187 nan 8.180 nan 0.000 0.586 167 T N 1.202 115.918 114.554 0.271 0.000 2.900 167 T HA 0.513 4.863 4.350 0.001 0.000 0.295 167 T C -0.991 173.843 174.700 0.223 0.000 1.044 167 T CA -0.447 61.756 62.100 0.172 0.000 0.995 167 T CB 2.492 71.435 68.868 0.125 0.000 1.072 167 T HN 0.295 nan 8.240 nan 0.000 0.473 168 V N 2.839 122.898 119.914 0.243 0.000 2.495 168 V HA 0.531 4.651 4.120 0.001 0.000 0.298 168 V C -0.382 175.861 176.094 0.248 0.000 1.031 168 V CA -0.689 61.735 62.300 0.206 0.000 0.871 168 V CB 1.910 33.818 31.823 0.143 0.000 0.988 168 V HN 0.706 nan 8.190 nan 0.000 0.432 169 V N 6.503 126.517 119.914 0.166 0.000 2.398 169 V HA 0.491 4.611 4.120 0.001 0.000 0.286 169 V C -0.168 176.011 176.094 0.142 0.000 1.026 169 V CA -0.462 61.936 62.300 0.162 0.000 0.868 169 V CB 1.617 33.498 31.823 0.096 0.000 0.982 169 V HN 0.611 nan 8.190 nan 0.000 0.443 170 L N 4.475 125.796 121.223 0.164 0.000 2.325 170 L HA 0.698 5.038 4.340 0.001 0.000 0.278 170 L C -0.167 176.702 176.870 -0.002 0.000 1.023 170 L CA -0.336 54.491 54.840 -0.022 0.000 0.811 170 L CB 1.795 43.718 42.059 -0.227 0.000 1.249 170 L HN 0.679 nan 8.230 nan 0.000 0.431 171 E N 2.015 122.203 120.200 -0.020 0.000 2.263 171 E HA 0.492 4.842 4.350 0.001 0.000 0.268 171 E C -1.372 175.305 176.600 0.128 0.000 0.884 171 E CA -0.435 56.046 56.400 0.135 0.000 0.766 171 E CB 1.915 31.740 29.700 0.208 0.000 1.196 171 E HN 0.639 nan 8.360 nan 0.000 0.416 172 S N 2.808 118.670 115.700 0.269 0.000 2.599 172 S HA 0.773 5.244 4.470 0.001 0.000 0.294 172 S C -1.046 173.666 174.600 0.186 0.000 1.094 172 S CA -0.726 57.624 58.200 0.250 0.000 0.931 172 S CB 1.042 64.543 63.200 0.500 0.000 1.093 172 S HN 0.557 nan 8.310 nan 0.000 0.488 173 Y N -1.479 118.772 120.300 -0.082 0.000 2.597 173 Y HA 0.842 5.392 4.550 0.001 0.000 0.340 173 Y C -1.248 174.299 175.900 -0.588 0.000 1.097 173 Y CA -1.465 56.395 58.100 -0.400 0.000 1.037 173 Y CB 0.971 39.080 38.460 -0.585 0.000 1.305 173 Y HN 0.726 nan 8.280 nan 0.000 0.463 174 V N 3.078 122.690 119.914 -0.502 0.000 2.769 174 V HA 0.918 5.038 4.120 0.001 0.000 0.312 174 V C -1.659 174.342 176.094 -0.154 0.000 1.061 174 V CA -0.678 61.355 62.300 -0.445 0.000 0.931 174 V CB 1.720 33.205 31.823 -0.563 0.000 1.010 174 V HN 1.034 nan 8.190 nan 0.000 0.433 175 V N 4.360 124.286 119.914 0.019 0.000 3.120 175 V HA 0.562 4.683 4.120 0.001 0.000 0.303 175 V C -1.241 174.917 176.094 0.107 0.000 1.238 175 V CA -0.669 61.703 62.300 0.121 0.000 1.008 175 V CB 2.561 34.553 31.823 0.280 0.000 1.064 175 V HN 1.045 nan 8.190 nan 0.000 0.434 176 D N 2.388 122.855 120.400 0.111 0.000 2.362 176 D HA 0.327 4.967 4.640 0.001 0.000 0.242 176 D C -0.264 176.095 176.300 0.098 0.000 1.132 176 D CA 0.190 54.242 54.000 0.087 0.000 0.907 176 D CB 1.755 42.602 40.800 0.077 0.000 1.195 176 D HN 0.307 nan 8.370 nan 0.000 0.429 177 V N 3.723 123.682 119.914 0.075 0.000 2.348 177 V HA 0.199 4.319 4.120 0.001 0.000 0.270 177 V C -1.974 174.151 176.094 0.053 0.000 1.037 177 V CA -1.439 60.903 62.300 0.070 0.000 0.872 177 V CB 0.998 32.856 31.823 0.059 0.000 1.002 177 V HN 0.396 nan 8.190 nan 0.000 0.464 178 P HA 0.051 nan 4.420 nan 0.000 0.264 178 P C 0.046 177.358 177.300 0.021 0.000 1.193 178 P CA -0.110 63.009 63.100 0.031 0.000 0.763 178 P CB 0.374 32.086 31.700 0.019 0.000 0.810 179 E N 3.220 123.430 120.200 0.016 0.000 2.708 179 E HA -0.121 4.230 4.350 0.001 0.000 0.260 179 E C 1.157 177.760 176.600 0.006 0.000 0.937 179 E CA 1.256 57.663 56.400 0.012 0.000 0.953 179 E CB -0.647 29.059 29.700 0.009 0.000 0.915 179 E HN 0.799 nan 8.360 nan 0.000 0.487 180 G N 3.999 112.803 108.800 0.007 0.000 2.257 180 G HA2 -0.356 3.605 3.960 0.001 0.000 0.267 180 G HA3 -0.356 3.605 3.960 0.001 0.000 0.267 180 G C 0.355 175.256 174.900 0.001 0.000 0.984 180 G CA 0.556 45.657 45.100 0.003 0.000 0.626 180 G HN 0.698 nan 8.290 nan 0.000 0.540 181 N N 0.625 119.327 118.700 0.003 0.000 2.445 181 N HA 0.503 5.243 4.740 0.001 0.000 0.264 181 N C 0.518 176.038 175.510 0.017 0.000 1.227 181 N CA 0.220 53.272 53.050 0.005 0.000 0.963 181 N CB 0.710 39.199 38.487 0.003 0.000 1.188 181 N HN 0.481 nan 8.380 nan 0.000 0.491 182 S N -0.815 114.897 115.700 0.021 0.000 2.654 182 S HA 0.098 4.569 4.470 0.001 0.000 0.283 182 S C 0.984 175.611 174.600 0.046 0.000 1.180 182 S CA -0.766 57.452 58.200 0.030 0.000 1.021 182 S CB 2.022 65.239 63.200 0.028 0.000 1.018 182 S HN 0.769 nan 8.310 nan 0.000 0.532 183 E N 0.813 121.042 120.200 0.049 0.000 2.085 183 E HA -0.240 4.110 4.350 0.001 0.000 0.194 183 E C 1.294 177.940 176.600 0.077 0.000 0.994 183 E CA 1.645 58.083 56.400 0.064 0.000 0.801 183 E CB -0.194 29.536 29.700 0.051 0.000 0.743 183 E HN 0.776 nan 8.360 nan 0.000 0.453 184 E N 0.878 121.116 120.200 0.062 0.000 2.051 184 E HA -0.177 4.174 4.350 0.001 0.000 0.192 184 E C 1.803 178.451 176.600 0.080 0.000 0.991 184 E CA 1.537 57.977 56.400 0.067 0.000 0.799 184 E CB -0.115 29.614 29.700 0.049 0.000 0.748 184 E HN 0.344 nan 8.360 nan 0.000 0.449 185 D N -0.319 120.121 120.400 0.067 0.000 2.117 185 D HA -0.096 4.544 4.640 0.001 0.000 0.198 185 D C 1.838 178.208 176.300 0.116 0.000 0.982 185 D CA 1.473 55.516 54.000 0.071 0.000 0.828 185 D CB -0.475 40.344 40.800 0.031 0.000 0.967 185 D HN 0.170 nan 8.370 nan 0.000 0.464 186 T N 0.799 115.426 114.554 0.120 0.000 2.652 186 T HA -0.172 4.178 4.350 0.001 0.000 0.267 186 T C 2.027 176.863 174.700 0.227 0.000 1.039 186 T CA 1.050 63.256 62.100 0.177 0.000 1.153 186 T CB -0.078 68.882 68.868 0.154 0.000 0.863 186 T HN 0.110 nan 8.240 nan 0.000 0.428 187 R N 0.078 120.707 120.500 0.214 0.000 2.083 187 R HA -0.048 4.293 4.340 0.001 0.000 0.237 187 R C 2.435 178.862 176.300 0.212 0.000 1.137 187 R CA 1.115 57.374 56.100 0.265 0.000 0.951 187 R CB -0.558 29.867 30.300 0.208 0.000 0.851 187 R HN 0.230 nan 8.270 nan 0.000 0.434 188 L N 0.174 121.498 121.223 0.169 0.000 2.042 188 L HA -0.206 4.134 4.340 0.001 0.000 0.210 188 L C 1.980 178.948 176.870 0.163 0.000 1.076 188 L CA 1.679 56.606 54.840 0.146 0.000 0.749 188 L CB -0.669 41.463 42.059 0.122 0.000 0.893 188 L HN 0.128 nan 8.230 nan 0.000 0.432 189 F N 0.163 120.123 119.950 0.018 0.000 2.046 189 F HA -0.242 4.285 4.527 0.000 0.000 0.297 189 F C 2.350 178.121 175.800 -0.048 0.000 1.123 189 F CA 1.696 59.680 58.000 -0.025 0.000 1.199 189 F CB -1.010 37.966 39.000 -0.039 0.000 0.972 189 F HN 0.135 nan 8.300 nan 0.000 0.474 190 A N 0.081 122.759 122.820 -0.237 0.000 1.883 190 A HA -0.219 4.101 4.320 0.001 0.000 0.217 190 A C 1.995 179.448 177.584 -0.218 0.000 1.186 190 A CA 2.077 53.848 52.037 -0.443 0.000 0.624 190 A CB -1.191 17.368 19.000 -0.736 0.000 0.822 190 A HN 0.479 nan 8.150 nan 0.000 0.444 191 D N -0.420 119.992 120.400 0.019 0.000 2.123 191 D HA -0.106 4.535 4.640 0.001 0.000 0.196 191 D C 2.077 178.413 176.300 0.059 0.000 0.992 191 D CA 1.927 56.003 54.000 0.125 0.000 0.833 191 D CB -0.779 40.121 40.800 0.167 0.000 0.954 191 D HN 0.455 nan 8.370 nan 0.000 0.455 192 T N 0.315 114.878 114.554 0.016 0.000 2.746 192 T HA -0.094 4.256 4.350 0.001 0.000 0.267 192 T C 2.263 176.984 174.700 0.034 0.000 1.039 192 T CA 0.820 62.938 62.100 0.030 0.000 1.142 192 T CB -0.420 68.465 68.868 0.027 0.000 0.866 192 T HN -0.016 nan 8.240 nan 0.000 0.444 193 V N 1.375 121.243 119.914 -0.077 0.000 2.295 193 V HA -0.121 3.999 4.120 0.001 0.000 0.246 193 V C 2.425 178.576 176.094 0.095 0.000 1.049 193 V CA 1.447 63.756 62.300 0.015 0.000 1.024 193 V CB -0.611 31.077 31.823 -0.226 0.000 0.648 193 V HN 0.470 nan 8.190 nan 0.000 0.447 194 I N -0.335 120.265 120.570 0.051 0.000 2.226 194 I HA -0.265 3.905 4.170 0.001 0.000 0.245 194 I C 2.737 178.948 176.117 0.156 0.000 1.100 194 I CA 1.783 63.163 61.300 0.134 0.000 1.374 194 I CB -0.452 37.649 38.000 0.169 0.000 1.057 194 I HN 0.224 nan 8.210 nan 0.000 0.413 195 R N 1.313 121.894 120.500 0.134 0.000 2.083 195 R HA -0.186 4.154 4.340 0.001 0.000 0.237 195 R C 2.351 178.739 176.300 0.148 0.000 1.137 195 R CA 1.583 57.760 56.100 0.129 0.000 0.951 195 R CB -0.253 30.111 30.300 0.106 0.000 0.851 195 R HN 0.306 nan 8.270 nan 0.000 0.434 196 L N 0.804 122.130 121.223 0.172 0.000 2.046 196 L HA -0.203 4.138 4.340 0.001 0.000 0.208 196 L C 2.063 179.113 176.870 0.299 0.000 1.077 196 L CA 1.167 56.145 54.840 0.231 0.000 0.747 196 L CB -0.515 41.660 42.059 0.193 0.000 0.896 196 L HN 0.279 nan 8.230 nan 0.000 0.432 197 N N 0.066 118.905 118.700 0.233 0.000 2.188 197 N HA -0.125 4.615 4.740 0.001 0.000 0.184 197 N C 1.893 177.544 175.510 0.235 0.000 1.018 197 N CA 1.213 54.366 53.050 0.172 0.000 0.858 197 N CB -0.262 38.327 38.487 0.169 0.000 0.989 197 N HN 0.306 nan 8.380 nan 0.000 0.426 198 L N 0.814 122.156 121.223 0.199 0.000 2.217 198 L HA -0.069 4.271 4.340 0.001 0.000 0.211 198 L C 2.219 179.145 176.870 0.092 0.000 1.107 198 L CA 0.724 55.646 54.840 0.137 0.000 0.783 198 L CB -0.295 41.837 42.059 0.122 0.000 0.919 198 L HN 0.158 nan 8.230 nan 0.000 0.442 199 Q N 0.150 120.018 119.800 0.114 0.000 2.079 199 Q HA -0.239 4.101 4.340 0.001 0.000 0.200 199 Q C 2.208 178.251 176.000 0.072 0.000 0.974 199 Q CA 1.480 57.340 55.803 0.095 0.000 0.840 199 Q CB -0.015 28.794 28.738 0.118 0.000 0.898 199 Q HN 0.344 nan 8.270 nan 0.000 0.430 200 K N 0.553 120.988 120.400 0.058 0.000 2.097 200 K HA -0.165 4.155 4.320 0.001 0.000 0.205 200 K C 2.028 178.624 176.600 -0.007 0.000 1.050 200 K CA 0.649 56.910 56.287 -0.043 0.000 0.938 200 K CB -0.071 32.220 32.500 -0.348 0.000 0.718 200 K HN 0.086 nan 8.250 nan 0.000 0.442 201 L N 1.118 122.351 121.223 0.017 0.000 2.013 201 L HA -0.176 4.164 4.340 0.001 0.000 0.212 201 L C 2.182 179.012 176.870 -0.065 0.000 1.073 201 L CA 2.234 57.006 54.840 -0.113 0.000 0.753 201 L CB -0.767 41.117 42.059 -0.292 0.000 0.890 201 L HN 0.233 nan 8.230 nan 0.000 0.432 202 A N -0.880 121.930 122.820 -0.018 0.000 1.877 202 A HA -0.216 4.105 4.320 0.001 0.000 0.216 202 A C 2.441 180.034 177.584 0.016 0.000 1.186 202 A CA 2.293 54.334 52.037 0.006 0.000 0.620 202 A CB -1.215 17.801 19.000 0.027 0.000 0.822 202 A HN 0.671 nan 8.150 nan 0.000 0.443 203 S N 0.252 115.964 115.700 0.019 0.000 2.368 203 S HA -0.149 4.321 4.470 0.001 0.000 0.225 203 S C 1.802 176.407 174.600 0.008 0.000 1.030 203 S CA 1.436 59.648 58.200 0.020 0.000 0.999 203 S CB -0.618 62.596 63.200 0.023 0.000 0.844 203 S HN 0.348 nan 8.310 nan 0.000 0.459 204 I N 3.403 123.969 120.570 -0.006 0.000 2.163 204 I HA -0.152 4.019 4.170 0.001 0.000 0.243 204 I C 3.038 179.149 176.117 -0.009 0.000 1.085 204 I CA 2.121 63.414 61.300 -0.011 0.000 1.347 204 I CB -2.258 35.731 38.000 -0.018 0.000 1.044 204 I HN 0.602 nan 8.210 nan 0.000 0.408 205 T N -1.816 112.729 114.554 -0.015 0.000 2.904 205 T HA -0.098 4.253 4.350 0.001 0.000 0.267 205 T C 1.673 176.386 174.700 0.021 0.000 1.059 205 T CA 0.916 63.014 62.100 -0.005 0.000 1.137 205 T CB -0.408 68.451 68.868 -0.015 0.000 0.879 205 T HN 0.367 nan 8.240 nan 0.000 0.467 206 E N 1.638 121.858 120.200 0.032 0.000 2.106 206 E HA 0.057 4.408 4.350 0.001 0.000 0.192 206 E C 2.531 179.152 176.600 0.035 0.000 0.984 206 E CA 0.937 57.367 56.400 0.050 0.000 0.806 206 E CB -0.337 29.402 29.700 0.066 0.000 0.750 206 E HN 0.685 nan 8.360 nan 0.000 0.458 207 A N 0.676 123.509 122.820 0.022 0.000 2.067 207 A HA -0.138 4.182 4.320 0.001 0.000 0.219 207 A C 2.036 179.629 177.584 0.014 0.000 1.158 207 A CA 0.959 53.006 52.037 0.015 0.000 0.661 207 A CB -0.386 18.620 19.000 0.009 0.000 0.801 207 A HN 0.161 nan 8.150 nan 0.000 0.452 208 M N 0.387 119.996 119.600 0.014 0.000 2.213 208 M HA -0.103 4.377 4.480 0.001 0.000 0.263 208 M C 0.623 176.934 176.300 0.018 0.000 1.062 208 M CA 0.616 55.923 55.300 0.013 0.000 1.105 208 M CB -0.480 32.126 32.600 0.009 0.000 1.385 208 M HN 0.477 nan 8.290 nan 0.000 0.417 209 N N 0.000 118.716 118.700 0.026 0.000 1.763 209 N HA 0.000 4.740 4.740 0.001 0.000 0.220 209 N CA 0.000 53.067 53.050 0.028 0.000 0.885 209 N CB 0.000 38.510 38.487 0.038 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667