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 3kdj_1_A DATA FIRST_RESID 31 DATA SEQUENCE DLTQDEFTQL SQSIAEFHTY QLGNGRCSSL LAQRIHAPPE TVWSVVRRFD DATA SEQUENCE RPQIYKHFIK SCNVSEDFEM RVGCTRDVNV ISGLPANTSR ERLDLLDDDR DATA SEQUENCE RVTGFSITGG EHRLRNYKSV TTVHRFEKEE EEERIWTVVL 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 0.000 176.296 176.300 -0.007 0.000 2.045 31 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 31 D CB 0.000 40.802 40.800 0.003 0.000 0.688 32 L N 2.440 123.667 121.223 0.008 0.000 2.453 32 L HA 0.281 4.641 4.340 0.033 0.000 0.272 32 L C 0.854 177.735 176.870 0.018 0.000 1.182 32 L CA 0.120 54.976 54.840 0.026 0.000 0.858 32 L CB 0.874 42.992 42.059 0.099 0.000 1.120 32 L HN 0.413 nan 8.230 nan 0.000 0.474 33 T N -0.649 113.914 114.554 0.016 0.000 2.856 33 T HA 0.020 4.389 4.350 0.033 0.000 0.306 33 T C 0.925 175.672 174.700 0.079 0.000 1.062 33 T CA -0.619 61.497 62.100 0.027 0.000 1.083 33 T CB 1.118 70.000 68.868 0.024 0.000 0.984 33 T HN 0.535 nan 8.240 nan 0.000 0.542 34 Q N 0.374 120.216 119.800 0.069 0.000 2.096 34 Q HA -0.158 4.202 4.340 0.033 0.000 0.204 34 Q C 1.973 178.071 176.000 0.163 0.000 0.982 34 Q CA 1.722 57.594 55.803 0.115 0.000 0.850 34 Q CB -0.482 28.299 28.738 0.071 0.000 0.901 34 Q HN 0.810 nan 8.270 nan 0.000 0.422 35 D N 0.771 121.248 120.400 0.129 0.000 2.106 35 D HA -0.187 4.472 4.640 0.033 0.000 0.191 35 D C 1.614 178.034 176.300 0.200 0.000 0.997 35 D CA 1.271 55.364 54.000 0.154 0.000 0.834 35 D CB 0.197 41.088 40.800 0.151 0.000 0.956 35 D HN 0.342 nan 8.370 nan 0.000 0.448 36 E N -0.907 119.381 120.200 0.147 0.000 2.072 36 E HA -0.142 4.228 4.350 0.033 0.000 0.191 36 E C 2.021 178.742 176.600 0.203 0.000 0.985 36 E CA 0.439 56.901 56.400 0.103 0.000 0.801 36 E CB -0.219 29.370 29.700 -0.185 0.000 0.750 36 E HN 0.271 nan 8.360 nan 0.000 0.452 37 F N 1.740 121.719 119.950 0.048 0.000 2.134 37 F HA -0.227 4.320 4.527 0.033 0.000 0.299 37 F C 2.609 178.436 175.800 0.044 0.000 1.097 37 F CA 1.965 59.985 58.000 0.034 0.000 1.264 37 F CB -0.568 38.440 39.000 0.014 0.000 1.001 37 F HN 0.004 nan 8.300 nan 0.000 0.479 38 T N -1.851 112.776 114.554 0.121 0.000 2.788 38 T HA -0.255 4.114 4.350 0.033 0.000 0.268 38 T C 1.760 176.426 174.700 -0.056 0.000 1.044 38 T CA 1.642 63.753 62.100 0.017 0.000 1.139 38 T CB -0.718 68.206 68.868 0.093 0.000 0.867 38 T HN 0.485 nan 8.240 nan 0.000 0.454 39 Q N 0.379 120.190 119.800 0.019 0.000 2.369 39 Q HA 0.225 4.585 4.340 0.033 0.000 0.206 39 Q C 1.852 177.785 176.000 -0.113 0.000 0.963 39 Q CA 0.678 56.470 55.803 -0.018 0.000 0.894 39 Q CB -0.184 28.583 28.738 0.048 0.000 0.965 39 Q HN 0.551 nan 8.270 nan 0.000 0.475 40 L N -0.182 120.938 121.223 -0.172 0.000 2.693 40 L HA 0.071 4.430 4.340 0.033 0.000 0.235 40 L C 2.135 178.818 176.870 -0.311 0.000 1.127 40 L CA 0.050 54.727 54.840 -0.271 0.000 0.914 40 L CB 0.110 41.999 42.059 -0.283 0.000 1.193 40 L HN 0.161 nan 8.230 nan 0.000 0.502 41 S N -0.372 115.114 115.700 -0.356 0.000 2.368 41 S HA -0.299 4.191 4.470 0.033 0.000 0.225 41 S C 1.869 176.361 174.600 -0.180 0.000 1.030 41 S CA 1.323 59.314 58.200 -0.348 0.000 0.999 41 S CB -0.282 62.735 63.200 -0.304 0.000 0.844 41 S HN 0.518 nan 8.310 nan 0.000 0.459 42 Q N 1.079 120.800 119.800 -0.132 0.000 2.050 42 Q HA -0.113 4.247 4.340 0.033 0.000 0.202 42 Q C 2.208 178.171 176.000 -0.061 0.000 0.980 42 Q CA 1.841 57.589 55.803 -0.092 0.000 0.840 42 Q CB -0.364 28.329 28.738 -0.076 0.000 0.898 42 Q HN 0.641 nan 8.270 nan 0.000 0.424 43 S N 0.563 116.261 115.700 -0.004 0.000 2.370 43 S HA -0.147 4.342 4.470 0.033 0.000 0.226 43 S C 1.846 176.566 174.600 0.200 0.000 1.033 43 S CA 1.250 59.551 58.200 0.167 0.000 1.011 43 S CB -0.252 63.082 63.200 0.223 0.000 0.852 43 S HN 0.377 nan 8.310 nan 0.000 0.457 44 I N 1.512 122.140 120.570 0.096 0.000 2.226 44 I HA -0.233 3.956 4.170 0.033 0.000 0.245 44 I C 2.671 178.800 176.117 0.020 0.000 1.100 44 I CA 1.126 62.504 61.300 0.131 0.000 1.374 44 I CB -0.472 37.522 38.000 -0.009 0.000 1.057 44 I HN 0.274 nan 8.210 nan 0.000 0.413 45 A N 0.127 122.909 122.820 -0.063 0.000 1.902 45 A HA -0.269 4.071 4.320 0.033 0.000 0.217 45 A C 2.320 179.778 177.584 -0.209 0.000 1.181 45 A CA 1.975 53.941 52.037 -0.118 0.000 0.623 45 A CB -0.611 18.322 19.000 -0.113 0.000 0.818 45 A HN 0.492 nan 8.150 nan 0.000 0.443 46 E N -2.042 117.988 120.200 -0.283 0.000 2.107 46 E HA -0.101 4.269 4.350 0.033 0.000 0.191 46 E C 1.045 177.170 176.600 -0.792 0.000 0.982 46 E CA 1.148 57.202 56.400 -0.578 0.000 0.809 46 E CB -0.030 29.201 29.700 -0.780 0.000 0.756 46 E HN 0.632 nan 8.360 nan 0.000 0.459 47 F N -1.983 117.795 119.950 -0.285 0.000 2.778 47 F HA 0.202 4.749 4.527 0.033 0.000 0.314 47 F C 1.341 176.722 175.800 -0.698 0.000 1.073 47 F CA -0.022 57.683 58.000 -0.491 0.000 1.218 47 F CB 0.665 39.305 39.000 -0.600 0.000 1.037 47 F HN 0.033 nan 8.300 nan 0.000 0.594 48 H N -0.916 118.097 119.070 -0.097 0.000 2.512 48 H HA 0.369 4.945 4.556 0.034 0.000 0.276 48 H C -0.285 174.805 175.328 -0.397 0.000 1.126 48 H CA 0.198 56.126 56.048 -0.199 0.000 1.060 48 H CB 0.310 30.083 29.762 0.019 0.000 1.646 48 H HN -0.085 nan 8.280 nan 0.000 0.571 49 T N 1.343 115.614 114.554 -0.472 0.000 2.792 49 T HA 0.427 4.796 4.350 0.033 0.000 0.280 49 T C -0.741 173.648 174.700 -0.518 0.000 0.990 49 T CA -0.419 61.468 62.100 -0.353 0.000 0.960 49 T CB 1.229 69.997 68.868 -0.167 0.000 0.939 49 T HN 0.055 nan 8.240 nan 0.000 0.439 50 Y N 1.186 121.475 120.300 -0.019 0.000 2.446 50 Y HA 0.380 4.950 4.550 0.033 0.000 0.345 50 Y C 0.631 176.517 175.900 -0.022 0.000 0.984 50 Y CA -1.184 56.900 58.100 -0.027 0.000 1.058 50 Y CB 1.509 39.946 38.460 -0.038 0.000 1.220 50 Y HN 0.451 nan 8.280 nan 0.000 0.455 51 Q N 3.682 123.561 119.800 0.131 0.000 2.369 51 Q HA 0.203 4.562 4.340 0.033 0.000 0.247 51 Q C 0.385 176.437 176.000 0.085 0.000 1.083 51 Q CA -0.108 55.741 55.803 0.076 0.000 0.905 51 Q CB 0.775 29.539 28.738 0.044 0.000 1.305 51 Q HN 0.798 nan 8.270 nan 0.000 0.465 52 L N 1.983 123.248 121.223 0.070 0.000 1.948 52 L HA -0.004 4.356 4.340 0.033 0.000 0.212 52 L C 1.211 178.098 176.870 0.028 0.000 1.074 52 L CA 1.190 56.058 54.840 0.046 0.000 0.753 52 L CB -0.864 41.217 42.059 0.036 0.000 0.888 52 L HN 0.877 nan 8.230 nan 0.000 0.432 53 G N -0.258 108.558 108.800 0.026 0.000 2.756 53 G HA2 -0.258 3.722 3.960 0.033 0.000 0.678 53 G HA3 -0.258 3.722 3.960 0.033 0.000 0.678 53 G C -0.702 174.209 174.900 0.019 0.000 1.349 53 G CA -0.334 44.779 45.100 0.021 0.000 0.847 53 G HN 0.401 nan 8.290 nan 0.000 0.548 54 N N 0.917 119.628 118.700 0.018 0.000 2.470 54 N HA 0.539 5.299 4.740 0.033 0.000 0.268 54 N C 1.320 176.842 175.510 0.020 0.000 1.136 54 N CA 1.866 54.927 53.050 0.018 0.000 0.961 54 N CB 0.640 39.137 38.487 0.016 0.000 1.067 54 N HN 2.232 nan 8.380 nan 0.000 0.468 55 G N 2.181 110.994 108.800 0.022 0.000 2.137 55 G HA2 -0.239 3.740 3.960 0.033 0.000 0.237 55 G HA3 -0.239 3.740 3.960 0.033 0.000 0.237 55 G C -0.077 174.841 174.900 0.031 0.000 1.002 55 G CA 0.067 45.182 45.100 0.026 0.000 0.702 55 G HN 0.665 nan 8.290 nan 0.000 0.515 56 R N -1.059 119.457 120.500 0.026 0.000 2.888 56 R HA 0.832 5.192 4.340 0.033 0.000 0.266 56 R C 0.173 176.484 176.300 0.019 0.000 1.020 56 R CA -0.196 55.918 56.100 0.023 0.000 0.963 56 R CB 1.833 32.134 30.300 0.002 0.000 1.197 56 R HN 0.801 nan 8.270 nan 0.000 0.481 57 C N -1.701 117.610 119.300 0.018 0.000 3.323 57 C HA 0.900 5.379 4.460 0.033 0.000 0.324 57 C C -0.677 174.258 174.990 -0.091 0.000 1.428 57 C CA -0.904 58.115 59.018 0.002 0.000 1.368 57 C CB 1.713 29.492 27.740 0.064 0.000 1.731 57 C HN 0.793 nan 8.230 nan 0.000 0.455 58 S N 0.542 116.130 115.700 -0.188 0.000 2.535 58 S HA 0.817 5.307 4.470 0.033 0.000 0.272 58 S C -1.128 173.195 174.600 -0.463 0.000 1.149 58 S CA -0.034 57.866 58.200 -0.500 0.000 0.888 58 S CB 1.787 64.769 63.200 -0.364 0.000 1.110 58 S HN 1.230 nan 8.310 nan 0.000 0.463 59 S N 1.594 116.794 115.700 -0.832 0.000 2.632 59 S HA 0.827 5.317 4.470 0.033 0.000 0.289 59 S C -1.809 172.661 174.600 -0.217 0.000 1.115 59 S CA -0.590 57.400 58.200 -0.350 0.000 0.889 59 S CB 1.610 64.745 63.200 -0.108 0.000 1.116 59 S HN 0.831 nan 8.310 nan 0.000 0.486 60 L N 2.735 123.938 121.223 -0.033 0.000 2.376 60 L HA 0.741 5.101 4.340 0.033 0.000 0.275 60 L C -2.056 174.837 176.870 0.039 0.000 0.987 60 L CA -0.332 54.516 54.840 0.014 0.000 0.828 60 L CB 0.943 43.016 42.059 0.023 0.000 1.249 60 L HN 0.504 nan 8.230 nan 0.000 0.409 61 L N 4.697 125.955 121.223 0.057 0.000 2.333 61 L HA 0.994 5.354 4.340 0.033 0.000 0.269 61 L C -0.170 176.727 176.870 0.045 0.000 1.010 61 L CA -0.287 54.596 54.840 0.072 0.000 0.818 61 L CB 1.916 44.047 42.059 0.119 0.000 1.306 61 L HN 0.781 nan 8.230 nan 0.000 0.430 62 A N 1.698 124.548 122.820 0.051 0.000 2.435 62 A HA 0.871 5.210 4.320 0.033 0.000 0.304 62 A C -1.296 176.320 177.584 0.053 0.000 1.064 62 A CA -0.501 51.566 52.037 0.050 0.000 0.727 62 A CB 1.846 20.877 19.000 0.051 0.000 1.284 62 A HN 0.586 nan 8.150 nan 0.000 0.415 63 Q N 0.953 120.787 119.800 0.057 0.000 2.274 63 Q HA 0.462 4.822 4.340 0.033 0.000 0.268 63 Q C -0.810 175.212 176.000 0.037 0.000 1.015 63 Q CA -0.315 55.512 55.803 0.041 0.000 0.775 63 Q CB 1.376 30.139 28.738 0.042 0.000 1.256 63 Q HN 0.775 nan 8.270 nan 0.000 0.442 64 R N 4.083 124.586 120.500 0.005 0.000 2.390 64 R HA 0.573 4.933 4.340 0.033 0.000 0.291 64 R C -0.815 175.434 176.300 -0.085 0.000 1.070 64 R CA -0.141 55.947 56.100 -0.019 0.000 1.014 64 R CB 0.577 30.829 30.300 -0.080 0.000 1.007 64 R HN 0.761 nan 8.270 nan 0.000 0.466 65 I N 3.727 124.259 120.570 -0.063 0.000 2.499 65 I HA 0.166 4.356 4.170 0.033 0.000 0.288 65 I C -0.728 175.349 176.117 -0.067 0.000 1.048 65 I CA -0.866 60.396 61.300 -0.064 0.000 1.062 65 I CB 2.107 40.122 38.000 0.025 0.000 1.238 65 I HN 0.733 nan 8.210 nan 0.000 0.426 66 H N 5.450 124.593 119.070 0.120 0.000 2.855 66 H HA 0.635 5.210 4.556 0.032 0.000 0.238 66 H C -0.077 175.324 175.328 0.122 0.000 1.847 66 H CA -0.068 56.057 56.048 0.130 0.000 1.368 66 H CB 0.226 30.018 29.762 0.050 0.000 1.758 66 H HN 0.676 nan 8.280 nan 0.000 0.546 67 A N 2.003 124.950 122.820 0.211 0.000 2.608 67 A HA 0.482 4.822 4.320 0.033 0.000 0.292 67 A C -3.014 174.656 177.584 0.142 0.000 1.066 67 A CA -1.813 50.315 52.037 0.153 0.000 0.676 67 A CB 1.110 20.174 19.000 0.106 0.000 1.277 67 A HN 0.131 nan 8.150 nan 0.000 0.413 68 P HA 0.226 nan 4.420 nan 0.000 0.271 68 P C -1.879 175.467 177.300 0.075 0.000 1.218 68 P CA -1.072 62.080 63.100 0.087 0.000 0.780 68 P CB 0.500 32.244 31.700 0.072 0.000 0.901 69 P HA -0.193 nan 4.420 nan 0.000 0.218 69 P C 1.128 178.490 177.300 0.103 0.000 1.149 69 P CA 1.585 64.716 63.100 0.050 0.000 0.817 69 P CB -0.062 31.625 31.700 -0.023 0.000 0.785 70 E N -0.007 120.246 120.200 0.088 0.000 2.110 70 E HA -0.134 4.235 4.350 0.033 0.000 0.193 70 E C 1.684 178.370 176.600 0.143 0.000 0.988 70 E CA 1.488 57.971 56.400 0.139 0.000 0.804 70 E CB -1.913 27.841 29.700 0.091 0.000 0.745 70 E HN 0.205 nan 8.360 nan 0.000 0.458 71 T N 1.858 116.470 114.554 0.097 0.000 2.701 71 T HA -0.071 4.299 4.350 0.033 0.000 0.263 71 T C 2.266 177.004 174.700 0.063 0.000 1.040 71 T CA 1.598 63.741 62.100 0.071 0.000 1.147 71 T CB -0.362 68.542 68.868 0.060 0.000 0.865 71 T HN 0.017 nan 8.240 nan 0.000 0.426 72 V N 0.935 120.896 119.914 0.078 0.000 2.287 72 V HA -0.177 3.962 4.120 0.033 0.000 0.248 72 V C 2.067 178.213 176.094 0.086 0.000 1.053 72 V CA 1.555 63.888 62.300 0.056 0.000 1.027 72 V CB -0.757 31.107 31.823 0.067 0.000 0.646 72 V HN 0.680 nan 8.190 nan 0.000 0.447 73 W N 1.518 122.794 121.300 -0.039 0.000 2.363 73 W HA -0.252 4.427 4.660 0.032 0.000 0.296 73 W C 2.716 179.229 176.519 -0.010 0.000 1.212 73 W CA 1.965 59.289 57.345 -0.035 0.000 1.260 73 W CB -0.190 29.244 29.460 -0.044 0.000 1.131 73 W HN 0.515 nan 8.180 nan 0.000 0.530 74 S N 0.221 115.868 115.700 -0.088 0.000 2.419 74 S HA -0.190 4.299 4.470 0.033 0.000 0.235 74 S C 1.604 176.077 174.600 -0.211 0.000 1.019 74 S CA 1.631 59.722 58.200 -0.181 0.000 0.982 74 S CB -0.753 62.428 63.200 -0.033 0.000 0.789 74 S HN 0.100 nan 8.310 nan 0.000 0.490 75 V N 0.909 120.728 119.914 -0.158 0.000 2.426 75 V HA 0.031 4.171 4.120 0.033 0.000 0.242 75 V C 2.613 178.632 176.094 -0.125 0.000 1.036 75 V CA 1.046 63.284 62.300 -0.104 0.000 1.044 75 V CB -0.523 31.256 31.823 -0.075 0.000 0.688 75 V HN 0.426 nan 8.190 nan 0.000 0.462 76 V N 1.900 121.682 119.914 -0.221 0.000 2.469 76 V HA -0.254 3.886 4.120 0.033 0.000 0.251 76 V C 2.611 178.556 176.094 -0.248 0.000 1.064 76 V CA 2.463 64.660 62.300 -0.172 0.000 1.066 76 V CB -0.901 30.872 31.823 -0.084 0.000 0.667 76 V HN 0.706 nan 8.190 nan 0.000 0.461 77 R N 0.077 120.189 120.500 -0.647 0.000 2.276 77 R HA -0.002 4.358 4.340 0.033 0.000 0.203 77 R C 0.946 177.114 176.300 -0.220 0.000 1.017 77 R CA 0.251 55.927 56.100 -0.708 0.000 1.010 77 R CB -0.184 29.336 30.300 -1.300 0.000 0.900 77 R HN 0.218 nan 8.270 nan 0.000 0.469 78 R N 1.664 122.093 120.500 -0.118 0.000 3.247 78 R HA -0.002 4.358 4.340 0.033 0.000 0.212 78 R C 0.175 176.509 176.300 0.056 0.000 1.604 78 R CA -0.227 55.868 56.100 -0.009 0.000 1.279 78 R CB -0.549 29.735 30.300 -0.026 0.000 1.277 78 R HN 0.249 nan 8.270 nan 0.000 0.669 79 F N 2.447 122.390 119.950 -0.012 0.000 2.250 79 F HA -0.218 4.329 4.527 0.033 0.000 0.301 79 F C 1.655 177.407 175.800 -0.081 0.000 1.077 79 F CA 1.862 59.857 58.000 -0.007 0.000 1.348 79 F CB 0.290 39.349 39.000 0.100 0.000 1.040 79 F HN 0.382 nan 8.300 nan 0.000 0.509 80 D N -0.423 119.912 120.400 -0.109 0.000 2.347 80 D HA -0.098 4.562 4.640 0.033 0.000 0.213 80 D C 0.999 177.098 176.300 -0.335 0.000 0.985 80 D CA 0.412 54.179 54.000 -0.388 0.000 0.879 80 D CB -0.473 40.057 40.800 -0.450 0.000 0.919 80 D HN 0.304 nan 8.370 nan 0.000 0.526 81 R N 0.395 120.754 120.500 -0.235 0.000 2.681 81 R HA 0.260 4.620 4.340 0.033 0.000 0.277 81 R C -2.095 174.075 176.300 -0.217 0.000 1.563 81 R CA -1.337 54.637 56.100 -0.211 0.000 1.673 81 R CB 1.227 31.446 30.300 -0.136 0.000 1.258 81 R HN -0.127 nan 8.270 nan 0.000 0.650 82 P HA -0.173 nan 4.420 nan 0.000 0.216 82 P C 0.520 177.571 177.300 -0.415 0.000 1.150 82 P CA 1.147 64.008 63.100 -0.398 0.000 0.837 82 P CB 0.351 31.786 31.700 -0.442 0.000 0.786 83 Q N -0.774 118.837 119.800 -0.315 0.000 2.376 83 Q HA -0.140 4.220 4.340 0.033 0.000 0.211 83 Q C 1.948 177.787 176.000 -0.269 0.000 0.986 83 Q CA 0.998 56.621 55.803 -0.300 0.000 0.886 83 Q CB -1.175 27.406 28.738 -0.261 0.000 0.927 83 Q HN 0.316 nan 8.270 nan 0.000 0.457 84 I N -0.467 120.004 120.570 -0.164 0.000 2.163 84 I HA -0.295 3.895 4.170 0.033 0.000 0.243 84 I C 1.835 178.038 176.117 0.143 0.000 1.085 84 I CA 1.740 63.033 61.300 -0.011 0.000 1.347 84 I CB -0.164 37.879 38.000 0.072 0.000 1.044 84 I HN 0.404 nan 8.210 nan 0.000 0.408 85 Y N -0.897 119.439 120.300 0.059 0.000 2.471 85 Y HA 0.416 4.984 4.550 0.030 0.000 0.249 85 Y C 0.451 176.462 175.900 0.185 0.000 1.116 85 Y CA -0.853 57.337 58.100 0.149 0.000 1.240 85 Y CB -0.239 38.256 38.460 0.058 0.000 1.251 85 Y HN -0.214 nan 8.280 nan 0.000 0.527 86 K N 2.391 122.539 120.400 -0.421 0.000 2.244 86 K HA 0.195 4.534 4.320 0.033 0.000 0.263 86 K C -0.401 176.122 176.600 -0.128 0.000 1.103 86 K CA -0.250 55.862 56.287 -0.293 0.000 0.966 86 K CB 0.002 32.233 32.500 -0.448 0.000 1.429 86 K HN 0.538 nan 8.250 nan 0.000 0.434 87 H N 1.140 120.031 119.070 -0.299 0.000 2.539 87 H HA 0.019 4.596 4.556 0.035 0.000 0.267 87 H C 0.445 175.569 175.328 -0.340 0.000 0.982 87 H CA 0.339 56.200 56.048 -0.310 0.000 1.146 87 H CB 0.318 29.892 29.762 -0.314 0.000 1.382 87 H HN 0.441 nan 8.280 nan 0.000 0.577 88 F N 0.570 120.513 119.950 -0.011 0.000 2.797 88 F HA 0.160 4.696 4.527 0.016 0.000 0.302 88 F C 0.887 176.635 175.800 -0.087 0.000 1.130 88 F CA 0.160 58.133 58.000 -0.045 0.000 1.387 88 F CB 0.154 39.120 39.000 -0.057 0.000 1.107 88 F HN 0.009 nan 8.300 nan 0.000 0.577 89 I N 0.665 121.234 120.570 -0.001 0.000 2.304 89 I HA 0.093 4.282 4.170 0.033 0.000 0.291 89 I C 1.373 177.427 176.117 -0.106 0.000 1.018 89 I CA -0.243 61.011 61.300 -0.077 0.000 1.260 89 I CB 1.639 39.544 38.000 -0.159 0.000 1.390 89 I HN -0.018 nan 8.210 nan 0.000 0.475 90 K N 4.468 124.822 120.400 -0.075 0.000 2.044 90 K HA -0.016 4.324 4.320 0.033 0.000 0.204 90 K C 0.517 177.055 176.600 -0.103 0.000 1.049 90 K CA 0.958 57.198 56.287 -0.079 0.000 0.945 90 K CB 0.345 32.816 32.500 -0.048 0.000 0.724 90 K HN 0.750 nan 8.250 nan 0.000 0.440 91 S N -1.640 113.995 115.700 -0.109 0.000 2.596 91 S HA 0.442 4.932 4.470 0.033 0.000 0.270 91 S C -1.421 173.091 174.600 -0.147 0.000 1.155 91 S CA -1.115 57.011 58.200 -0.123 0.000 0.827 91 S CB 1.815 64.956 63.200 -0.098 0.000 1.130 91 S HN 0.229 nan 8.310 nan 0.000 0.467 92 C N 2.268 121.466 119.300 -0.171 0.000 2.516 92 C HA 0.773 5.252 4.460 0.033 0.000 0.338 92 C C -1.516 173.351 174.990 -0.205 0.000 1.132 92 C CA -0.341 58.551 59.018 -0.211 0.000 1.310 92 C CB -0.065 27.507 27.740 -0.281 0.000 1.898 92 C HN 0.932 nan 8.230 nan 0.000 0.452 93 N N 2.418 121.009 118.700 -0.181 0.000 2.417 93 N HA 0.798 5.557 4.740 0.033 0.000 0.300 93 N C -0.362 175.032 175.510 -0.193 0.000 1.102 93 N CA -0.333 52.618 53.050 -0.165 0.000 0.886 93 N CB 2.070 40.494 38.487 -0.104 0.000 1.203 93 N HN 0.788 nan 8.380 nan 0.000 0.496 94 V N -2.303 117.485 119.914 -0.210 0.000 3.160 94 V HA 0.671 4.810 4.120 0.033 0.000 0.310 94 V C 0.398 176.461 176.094 -0.051 0.000 1.181 94 V CA -0.992 61.185 62.300 -0.204 0.000 1.047 94 V CB 1.498 32.937 31.823 -0.640 0.000 1.068 94 V HN 0.577 nan 8.190 nan 0.000 0.441 95 S N -0.305 115.453 115.700 0.097 0.000 2.576 95 S HA 0.121 4.610 4.470 0.033 0.000 0.272 95 S C 1.057 175.729 174.600 0.120 0.000 1.352 95 S CA 0.626 58.899 58.200 0.123 0.000 1.021 95 S CB 0.488 63.791 63.200 0.172 0.000 0.887 95 S HN 0.911 nan 8.310 nan 0.000 0.542 96 E N 0.808 121.056 120.200 0.081 0.000 2.106 96 E HA -0.139 4.231 4.350 0.033 0.000 0.192 96 E C 0.303 176.961 176.600 0.096 0.000 0.984 96 E CA 1.222 57.664 56.400 0.069 0.000 0.806 96 E CB -0.092 29.633 29.700 0.042 0.000 0.750 96 E HN 0.752 nan 8.360 nan 0.000 0.458 97 D N 0.225 120.686 120.400 0.102 0.000 3.072 97 D HA -0.032 4.627 4.640 0.033 0.000 0.250 97 D C -0.571 175.801 176.300 0.120 0.000 1.304 97 D CA -0.527 53.527 54.000 0.089 0.000 0.861 97 D CB -0.916 39.915 40.800 0.052 0.000 1.062 97 D HN -0.043 nan 8.370 nan 0.000 0.481 98 F N 1.891 121.854 119.950 0.023 0.000 2.506 98 F HA 0.226 4.772 4.527 0.033 0.000 0.371 98 F C 0.031 175.850 175.800 0.032 0.000 1.078 98 F CA -0.244 57.776 58.000 0.034 0.000 1.195 98 F CB 0.606 39.629 39.000 0.039 0.000 1.099 98 F HN -0.100 nan 8.300 nan 0.000 0.548 99 E N 7.487 127.327 120.200 -0.601 0.000 2.187 99 E HA 0.158 4.528 4.350 0.033 0.000 0.268 99 E C -0.654 175.386 176.600 -0.933 0.000 0.896 99 E CA -0.860 55.218 56.400 -0.535 0.000 0.766 99 E CB 2.151 31.696 29.700 -0.258 0.000 1.142 99 E HN 0.751 nan 8.360 nan 0.000 0.408 100 M N 4.238 123.448 119.600 -0.650 0.000 2.618 100 M HA 0.123 4.623 4.480 0.033 0.000 0.322 100 M C -0.586 175.577 176.300 -0.227 0.000 1.471 100 M CA 0.506 55.549 55.300 -0.427 0.000 1.450 100 M CB -0.191 32.409 32.600 0.000 0.000 1.444 100 M HN 0.248 nan 8.290 nan 0.000 0.471 101 R N 2.314 122.663 120.500 -0.252 0.000 2.771 101 R HA 0.520 4.879 4.340 0.033 0.000 0.274 101 R C -0.995 175.214 176.300 -0.151 0.000 0.987 101 R CA -1.048 54.961 56.100 -0.151 0.000 0.908 101 R CB 2.230 32.452 30.300 -0.129 0.000 1.213 101 R HN 0.366 nan 8.270 nan 0.000 0.468 102 V N 1.928 121.779 119.914 -0.105 0.000 2.681 102 V HA 0.004 4.144 4.120 0.033 0.000 0.306 102 V C 1.408 177.452 176.094 -0.084 0.000 1.077 102 V CA 2.378 64.620 62.300 -0.097 0.000 1.224 102 V CB 0.717 32.514 31.823 -0.044 0.000 0.879 102 V HN 1.169 nan 8.190 nan 0.000 0.494 103 G N 2.732 111.483 108.800 -0.081 0.000 2.279 103 G HA2 -0.251 3.728 3.960 0.033 0.000 0.223 103 G HA3 -0.251 3.728 3.960 0.033 0.000 0.223 103 G C 0.523 175.415 174.900 -0.013 0.000 1.015 103 G CA 0.051 45.132 45.100 -0.032 0.000 0.621 103 G HN 1.445 nan 8.290 nan 0.000 0.506 104 C N 2.085 121.354 119.300 -0.051 0.000 2.689 104 C HA 0.789 5.268 4.460 0.033 0.000 0.409 104 C C 1.069 176.184 174.990 0.208 0.000 1.293 104 C CA 0.646 59.698 59.018 0.058 0.000 2.136 104 C CB 0.421 28.155 27.740 -0.010 0.000 2.719 104 C HN 1.451 nan 8.230 nan 0.000 0.644 105 T N 0.099 114.882 114.554 0.381 0.000 2.907 105 T HA 0.856 5.226 4.350 0.033 0.000 0.290 105 T C -0.778 174.177 174.700 0.425 0.000 1.066 105 T CA -0.869 61.484 62.100 0.422 0.000 1.012 105 T CB 1.482 70.493 68.868 0.238 0.000 1.184 105 T HN 1.217 nan 8.240 nan 0.000 0.522 106 R N 0.193 120.824 120.500 0.220 0.000 2.668 106 R HA 0.611 4.970 4.340 0.033 0.000 0.272 106 R C -1.967 174.291 176.300 -0.069 0.000 1.019 106 R CA -0.887 55.173 56.100 -0.067 0.000 0.894 106 R CB 1.517 31.546 30.300 -0.451 0.000 1.228 106 R HN 0.517 nan 8.270 nan 0.000 0.460 107 D N 2.953 123.298 120.400 -0.091 0.000 2.256 107 D HA 0.290 4.949 4.640 0.033 0.000 0.240 107 D C -0.035 176.194 176.300 -0.118 0.000 1.062 107 D CA -0.401 53.558 54.000 -0.069 0.000 0.832 107 D CB 2.365 43.142 40.800 -0.039 0.000 1.135 107 D HN 0.445 nan 8.370 nan 0.000 0.484 108 V N 0.370 120.216 119.914 -0.112 0.000 2.547 108 V HA 0.556 4.696 4.120 0.033 0.000 0.299 108 V C -0.215 175.831 176.094 -0.080 0.000 1.040 108 V CA -0.886 61.336 62.300 -0.130 0.000 0.913 108 V CB 2.008 33.727 31.823 -0.175 0.000 0.992 108 V HN 0.284 nan 8.190 nan 0.000 0.449 109 N N 2.671 121.323 118.700 -0.080 0.000 2.419 109 N HA 0.520 5.280 4.740 0.033 0.000 0.277 109 N C -0.527 174.956 175.510 -0.047 0.000 1.006 109 N CA -0.291 52.728 53.050 -0.051 0.000 0.923 109 N CB 2.105 40.563 38.487 -0.048 0.000 1.140 109 N HN 0.647 nan 8.380 nan 0.000 0.488 110 V N 2.962 122.862 119.914 -0.023 0.000 2.732 110 V HA 0.275 4.414 4.120 0.033 0.000 0.297 110 V C 1.163 177.266 176.094 0.014 0.000 1.060 110 V CA -0.828 61.471 62.300 -0.002 0.000 1.038 110 V CB 0.946 32.769 31.823 -0.000 0.000 1.003 110 V HN 0.532 nan 8.190 nan 0.000 0.481 111 I N 1.760 122.359 120.570 0.048 0.000 3.060 111 I HA 0.354 4.544 4.170 0.033 0.000 0.285 111 I C 0.848 176.995 176.117 0.049 0.000 1.190 111 I CA -0.105 61.225 61.300 0.050 0.000 1.363 111 I CB 0.645 38.694 38.000 0.082 0.000 1.396 111 I HN 0.733 nan 8.210 nan 0.000 0.607 112 S N 2.798 118.520 115.700 0.035 0.000 2.579 112 S HA 0.484 4.974 4.470 0.033 0.000 0.275 112 S C 0.999 175.621 174.600 0.036 0.000 1.345 112 S CA -0.041 58.174 58.200 0.026 0.000 1.031 112 S CB 0.829 64.039 63.200 0.017 0.000 0.892 112 S HN 1.967 nan 8.310 nan 0.000 0.529 113 G N 0.898 109.710 108.800 0.021 0.000 2.157 113 G HA2 -0.173 3.807 3.960 0.033 0.000 0.239 113 G HA3 -0.173 3.807 3.960 0.033 0.000 0.239 113 G C -0.187 174.718 174.900 0.009 0.000 0.982 113 G CA 0.199 45.311 45.100 0.020 0.000 0.650 113 G HN 0.769 nan 8.290 nan 0.000 0.527 114 L N 0.503 121.725 121.223 -0.002 0.000 2.332 114 L HA 0.537 4.897 4.340 0.033 0.000 0.269 114 L C -1.266 175.583 176.870 -0.034 0.000 1.016 114 L CA -2.166 52.656 54.840 -0.031 0.000 0.809 114 L CB 1.445 43.465 42.059 -0.065 0.000 1.280 114 L HN -0.104 nan 8.230 nan 0.000 0.447 115 P HA 0.191 nan 4.420 nan 0.000 0.254 115 P C -0.773 176.508 177.300 -0.033 0.000 1.631 115 P CA 0.249 63.300 63.100 -0.082 0.000 0.861 115 P CB 0.144 31.725 31.700 -0.198 0.000 1.663 116 A N 0.500 123.319 122.820 -0.001 0.000 2.605 116 A HA 0.523 4.863 4.320 0.033 0.000 0.294 116 A C 0.104 177.702 177.584 0.024 0.000 1.062 116 A CA -0.621 51.440 52.037 0.040 0.000 0.682 116 A CB 0.782 19.828 19.000 0.078 0.000 1.278 116 A HN -0.057 nan 8.150 nan 0.000 0.410 117 N N -0.228 118.492 118.700 0.034 0.000 2.606 117 N HA 0.174 4.933 4.740 0.033 0.000 0.208 117 N C 0.477 176.000 175.510 0.022 0.000 1.046 117 N CA 1.679 54.740 53.050 0.018 0.000 0.891 117 N CB 0.630 39.122 38.487 0.009 0.000 1.344 117 N HN 1.013 nan 8.380 nan 0.000 0.437 118 T N -2.551 112.034 114.554 0.051 0.000 2.864 118 T HA 0.667 5.036 4.350 0.033 0.000 0.299 118 T C -1.028 173.747 174.700 0.125 0.000 1.166 118 T CA -0.724 61.406 62.100 0.049 0.000 1.007 118 T CB 2.476 71.361 68.868 0.029 0.000 1.219 118 T HN -0.066 nan 8.240 nan 0.000 0.506 119 S N -0.106 115.641 115.700 0.078 0.000 2.546 119 S HA 0.629 5.119 4.470 0.033 0.000 0.272 119 S C -1.429 173.214 174.600 0.071 0.000 1.140 119 S CA -0.875 57.399 58.200 0.124 0.000 0.920 119 S CB 1.165 64.365 63.200 -0.001 0.000 1.083 119 S HN 0.811 nan 8.310 nan 0.000 0.476 120 R N 2.572 123.145 120.500 0.122 0.000 2.338 120 R HA 0.584 4.944 4.340 0.033 0.000 0.317 120 R C -0.785 175.611 176.300 0.160 0.000 0.968 120 R CA -0.596 55.567 56.100 0.105 0.000 0.849 120 R CB 1.595 31.956 30.300 0.102 0.000 1.128 120 R HN 0.605 nan 8.270 nan 0.000 0.448 121 E N 1.803 122.100 120.200 0.162 0.000 2.343 121 E HA 0.415 4.785 4.350 0.033 0.000 0.270 121 E C -1.023 175.824 176.600 0.412 0.000 0.895 121 E CA -1.052 55.517 56.400 0.283 0.000 0.767 121 E CB 3.007 32.798 29.700 0.152 0.000 1.248 121 E HN 0.233 nan 8.360 nan 0.000 0.440 122 R N 2.168 122.933 120.500 0.442 0.000 2.621 122 R HA 0.334 4.694 4.340 0.033 0.000 0.292 122 R C -1.333 175.067 176.300 0.167 0.000 0.969 122 R CA -0.960 55.325 56.100 0.307 0.000 0.887 122 R CB 1.130 31.544 30.300 0.191 0.000 1.180 122 R HN 0.439 nan 8.270 nan 0.000 0.450 123 L N 4.453 125.472 121.223 -0.339 0.000 2.418 123 L HA 0.144 4.503 4.340 0.033 0.000 0.274 123 L C 0.065 176.850 176.870 -0.141 0.000 1.135 123 L CA 0.790 55.307 54.840 -0.538 0.000 0.870 123 L CB 0.849 42.248 42.059 -1.099 0.000 1.154 123 L HN 0.723 nan 8.230 nan 0.000 0.462 124 D N 4.179 124.580 120.400 0.003 0.000 2.338 124 D HA 0.213 4.873 4.640 0.033 0.000 0.224 124 D C -0.072 176.247 176.300 0.031 0.000 0.967 124 D CA 0.997 55.021 54.000 0.039 0.000 0.896 124 D CB 0.300 41.150 40.800 0.083 0.000 1.028 124 D HN 0.373 nan 8.370 nan 0.000 0.493 125 L N 0.778 122.030 121.223 0.049 0.000 2.401 125 L HA 0.508 4.868 4.340 0.033 0.000 0.266 125 L C -0.989 175.927 176.870 0.077 0.000 0.991 125 L CA -0.545 54.330 54.840 0.059 0.000 0.818 125 L CB 3.251 45.353 42.059 0.071 0.000 1.321 125 L HN -0.155 nan 8.230 nan 0.000 0.413 126 L N 3.190 124.463 121.223 0.082 0.000 2.680 126 L HA 0.408 4.767 4.340 0.033 0.000 0.260 126 L C -2.056 174.895 176.870 0.135 0.000 0.975 126 L CA -0.073 54.858 54.840 0.152 0.000 0.920 126 L CB 1.650 43.767 42.059 0.096 0.000 1.234 126 L HN 0.616 nan 8.230 nan 0.000 0.429 127 D N 3.140 123.620 120.400 0.132 0.000 2.440 127 D HA 0.206 4.865 4.640 0.033 0.000 0.252 127 D C 0.315 176.558 176.300 -0.095 0.000 1.180 127 D CA -0.207 53.795 54.000 0.002 0.000 0.894 127 D CB 1.540 42.291 40.800 -0.081 0.000 1.111 127 D HN 0.449 nan 8.370 nan 0.000 0.544 128 D N 2.027 122.451 120.400 0.040 0.000 2.224 128 D HA -0.110 4.550 4.640 0.033 0.000 0.205 128 D C 0.831 176.988 176.300 -0.238 0.000 0.965 128 D CA 0.671 54.689 54.000 0.029 0.000 0.852 128 D CB 0.590 41.517 40.800 0.211 0.000 0.947 128 D HN 0.479 nan 8.370 nan 0.000 0.494 129 D N 0.425 120.718 120.400 -0.180 0.000 2.103 129 D HA -0.030 4.629 4.640 0.033 0.000 0.199 129 D C 1.825 177.956 176.300 -0.283 0.000 0.978 129 D CA 0.753 54.643 54.000 -0.183 0.000 0.829 129 D CB 0.032 40.768 40.800 -0.106 0.000 0.981 129 D HN 0.204 nan 8.370 nan 0.000 0.464 130 R N 0.007 120.314 120.500 -0.322 0.000 2.334 130 R HA 0.272 4.632 4.340 0.033 0.000 0.216 130 R C -0.007 175.934 176.300 -0.597 0.000 0.905 130 R CA -0.206 55.682 56.100 -0.354 0.000 1.064 130 R CB 0.547 30.718 30.300 -0.216 0.000 1.046 130 R HN 0.017 nan 8.270 nan 0.000 0.508 131 R N 0.469 120.390 120.500 -0.965 0.000 3.267 131 R HA -0.121 4.239 4.340 0.033 0.000 0.254 131 R C -1.128 174.577 176.300 -0.991 0.000 0.993 131 R CA 0.329 55.425 56.100 -1.673 0.000 0.670 131 R CB -2.042 27.528 30.300 -1.218 0.000 1.125 131 R HN -0.009 nan 8.270 nan 0.000 0.434 132 V N -0.149 119.364 119.914 -0.669 0.000 2.495 132 V HA 0.641 4.781 4.120 0.033 0.000 0.298 132 V C 0.488 176.613 176.094 0.051 0.000 1.031 132 V CA -0.460 61.620 62.300 -0.367 0.000 0.871 132 V CB 2.117 33.542 31.823 -0.662 0.000 0.988 132 V HN 0.358 nan 8.190 nan 0.000 0.432 133 T N 2.122 116.785 114.554 0.182 0.000 2.812 133 T HA 0.909 5.278 4.350 0.033 0.000 0.294 133 T C -0.471 174.347 174.700 0.197 0.000 1.159 133 T CA 0.130 62.379 62.100 0.249 0.000 1.008 133 T CB 2.040 71.112 68.868 0.340 0.000 1.289 133 T HN 1.317 nan 8.240 nan 0.000 0.514 134 G N 0.977 109.916 108.800 0.232 0.000 2.489 134 G HA2 0.585 4.565 3.960 0.033 0.000 0.291 134 G HA3 0.585 4.565 3.960 0.033 0.000 0.291 134 G C -1.874 173.218 174.900 0.320 0.000 1.487 134 G CA -0.449 44.794 45.100 0.238 0.000 0.795 134 G HN 0.991 nan 8.290 nan 0.000 0.513 135 F N -1.074 118.990 119.950 0.190 0.000 2.685 135 F HA 0.902 5.447 4.527 0.030 0.000 0.315 135 F C -0.601 175.327 175.800 0.214 0.000 1.126 135 F CA -1.296 56.829 58.000 0.208 0.000 0.950 135 F CB 1.647 40.859 39.000 0.353 0.000 1.360 135 F HN 0.523 nan 8.300 nan 0.000 0.469 136 S N 1.481 117.419 115.700 0.397 0.000 2.526 136 S HA 0.669 5.159 4.470 0.033 0.000 0.293 136 S C -0.854 174.007 174.600 0.436 0.000 1.092 136 S CA -0.715 57.650 58.200 0.274 0.000 0.980 136 S CB 1.518 64.828 63.200 0.182 0.000 1.048 136 S HN 0.572 nan 8.310 nan 0.000 0.483 137 I N 2.753 123.558 120.570 0.393 0.000 2.315 137 I HA 0.227 4.417 4.170 0.033 0.000 0.291 137 I C 1.221 177.502 176.117 0.274 0.000 1.006 137 I CA -0.227 61.296 61.300 0.371 0.000 1.265 137 I CB 1.503 39.723 38.000 0.367 0.000 1.387 137 I HN 0.795 nan 8.210 nan 0.000 0.475 138 T N 0.260 114.954 114.554 0.233 0.000 3.054 138 T HA 0.287 4.657 4.350 0.033 0.000 0.255 138 T C 1.013 175.787 174.700 0.122 0.000 1.035 138 T CA 0.339 62.538 62.100 0.165 0.000 0.941 138 T CB 0.589 69.544 68.868 0.145 0.000 1.026 138 T HN 0.780 nan 8.240 nan 0.000 0.533 139 G N -0.508 108.366 108.800 0.123 0.000 2.509 139 G HA2 0.565 4.545 3.960 0.033 0.000 0.175 139 G HA3 0.565 4.545 3.960 0.033 0.000 0.175 139 G C 0.605 175.654 174.900 0.248 0.000 1.539 139 G CA 0.147 45.385 45.100 0.230 0.000 0.665 139 G HN 1.061 nan 8.290 nan 0.000 1.105 140 G N 0.181 109.002 108.800 0.034 0.000 2.306 140 G HA2 0.045 4.024 3.960 0.033 0.000 0.262 140 G HA3 0.045 4.024 3.960 0.033 0.000 0.262 140 G C -1.311 173.484 174.900 -0.175 0.000 1.263 140 G CA -0.458 44.646 45.100 0.006 0.000 1.088 140 G HN 0.304 nan 8.290 nan 0.000 0.489 141 E N 1.602 121.778 120.200 -0.041 0.000 1.998 141 E HA 0.519 4.888 4.350 0.033 0.000 0.257 141 E C 0.130 176.731 176.600 0.001 0.000 1.038 141 E CA -0.001 56.357 56.400 -0.071 0.000 0.869 141 E CB 0.288 29.980 29.700 -0.013 0.000 1.135 141 E HN 0.751 nan 8.360 nan 0.000 0.430 142 H N -1.212 117.851 119.070 -0.011 0.000 2.849 142 H HA 0.358 4.934 4.556 0.033 0.000 0.271 142 H C -0.403 174.915 175.328 -0.017 0.000 1.461 142 H CA -1.085 54.952 56.048 -0.018 0.000 1.146 142 H CB 0.698 30.457 29.762 -0.005 0.000 1.834 142 H HN 0.078 nan 8.280 nan 0.000 0.555 143 R N -0.022 120.595 120.500 0.196 0.000 2.546 143 R HA 0.343 4.702 4.340 0.033 0.000 0.320 143 R C -0.372 176.046 176.300 0.196 0.000 1.021 143 R CA -0.115 56.042 56.100 0.094 0.000 1.088 143 R CB 0.491 30.777 30.300 -0.024 0.000 1.278 143 R HN 0.370 nan 8.270 nan 0.000 0.557 144 L N 2.732 124.218 121.223 0.438 0.000 2.494 144 L HA 0.341 4.700 4.340 0.033 0.000 0.251 144 L C -0.079 177.012 176.870 0.367 0.000 1.119 144 L CA -0.527 54.502 54.840 0.315 0.000 1.026 144 L CB 0.215 42.345 42.059 0.119 0.000 1.370 144 L HN -0.097 nan 8.230 nan 0.000 0.426 145 R N 2.522 123.163 120.500 0.235 0.000 2.390 145 R HA 0.196 4.556 4.340 0.033 0.000 0.291 145 R C 0.310 176.720 176.300 0.183 0.000 1.070 145 R CA -0.436 55.772 56.100 0.179 0.000 1.014 145 R CB 0.581 30.932 30.300 0.086 0.000 1.007 145 R HN 0.469 nan 8.270 nan 0.000 0.466 146 N N 0.887 119.695 118.700 0.181 0.000 2.747 146 N HA -0.267 4.493 4.740 0.033 0.000 0.249 146 N C -0.598 175.004 175.510 0.153 0.000 1.107 146 N CA 0.763 53.899 53.050 0.144 0.000 0.707 146 N CB -1.736 36.804 38.487 0.090 0.000 1.054 146 N HN 0.628 nan 8.380 nan 0.000 0.555 147 Y N 1.315 121.664 120.300 0.081 0.000 2.511 147 Y HA 0.199 4.769 4.550 0.032 0.000 0.332 147 Y C 0.640 176.531 175.900 -0.015 0.000 1.177 147 Y CA 0.661 58.780 58.100 0.031 0.000 1.422 147 Y CB 0.610 39.078 38.460 0.014 0.000 1.271 147 Y HN -0.044 nan 8.280 nan 0.000 0.550 148 K N 4.528 124.614 120.400 -0.523 0.000 2.513 148 K HA 0.424 4.763 4.320 0.033 0.000 0.251 148 K C -1.569 174.664 176.600 -0.611 0.000 0.939 148 K CA -0.464 55.573 56.287 -0.417 0.000 0.793 148 K CB 1.526 33.931 32.500 -0.157 0.000 1.241 148 K HN 0.798 nan 8.250 nan 0.000 0.431 149 S N 0.889 116.261 115.700 -0.546 0.000 2.632 149 S HA 0.762 5.251 4.470 0.033 0.000 0.289 149 S C -0.990 173.583 174.600 -0.045 0.000 1.115 149 S CA -0.670 57.363 58.200 -0.277 0.000 0.889 149 S CB 2.068 65.128 63.200 -0.233 0.000 1.116 149 S HN 0.188 nan 8.310 nan 0.000 0.486 150 V N 1.310 121.312 119.914 0.146 0.000 2.686 150 V HA 0.652 4.792 4.120 0.033 0.000 0.306 150 V C -0.735 175.543 176.094 0.306 0.000 1.065 150 V CA -0.474 61.932 62.300 0.177 0.000 0.894 150 V CB 2.150 34.029 31.823 0.095 0.000 1.004 150 V HN 1.089 nan 8.190 nan 0.000 0.424 151 T N 2.719 117.429 114.554 0.259 0.000 2.824 151 T HA 0.693 5.063 4.350 0.033 0.000 0.282 151 T C -0.189 174.621 174.700 0.184 0.000 0.993 151 T CA -0.576 61.696 62.100 0.287 0.000 0.967 151 T CB 1.649 70.691 68.868 0.291 0.000 0.960 151 T HN 0.914 nan 8.240 nan 0.000 0.441 152 T N -0.451 114.219 114.554 0.193 0.000 2.876 152 T HA 0.760 5.130 4.350 0.033 0.000 0.289 152 T C -0.714 173.908 174.700 -0.130 0.000 1.014 152 T CA -0.761 61.317 62.100 -0.036 0.000 0.986 152 T CB 1.352 70.237 68.868 0.028 0.000 1.021 152 T HN 0.316 nan 8.240 nan 0.000 0.458 153 V N 3.773 123.444 119.914 -0.405 0.000 2.495 153 V HA 0.513 4.652 4.120 0.033 0.000 0.298 153 V C -0.590 175.152 176.094 -0.586 0.000 1.031 153 V CA -0.755 61.371 62.300 -0.290 0.000 0.871 153 V CB 1.310 33.112 31.823 -0.036 0.000 0.988 153 V HN 0.938 nan 8.190 nan 0.000 0.432 154 H N 3.839 122.895 119.070 -0.023 0.000 2.600 154 H HA 0.499 5.074 4.556 0.032 0.000 0.357 154 H C -0.542 174.704 175.328 -0.137 0.000 1.106 154 H CA -0.729 55.260 56.048 -0.099 0.000 1.193 154 H CB 2.551 32.297 29.762 -0.025 0.000 1.594 154 H HN 0.534 nan 8.280 nan 0.000 0.526 155 R N 2.750 123.122 120.500 -0.215 0.000 2.312 155 R HA 0.373 4.733 4.340 0.033 0.000 0.311 155 R C -1.380 174.550 176.300 -0.618 0.000 1.004 155 R CA -0.419 55.511 56.100 -0.282 0.000 0.902 155 R CB 0.536 30.696 30.300 -0.234 0.000 1.073 155 R HN 0.304 nan 8.270 nan 0.000 0.457 156 F N 2.197 121.761 119.950 -0.643 0.000 2.532 156 F HA 0.287 4.835 4.527 0.034 0.000 0.321 156 F C -0.247 175.060 175.800 -0.821 0.000 1.089 156 F CA -0.662 56.739 58.000 -0.998 0.000 0.926 156 F CB 2.119 39.904 39.000 -2.025 0.000 1.168 156 F HN 0.560 nan 8.300 nan 0.000 0.459 157 E N 2.349 122.367 120.200 -0.303 0.000 2.293 157 E HA 0.581 4.951 4.350 0.033 0.000 0.270 157 E C -1.747 174.976 176.600 0.205 0.000 0.879 157 E CA -1.006 55.399 56.400 0.009 0.000 0.756 157 E CB 2.437 32.137 29.700 -0.001 0.000 1.208 157 E HN 0.511 nan 8.360 nan 0.000 0.428 158 K N 1.962 122.572 120.400 0.349 0.000 2.525 158 K HA 0.290 4.630 4.320 0.033 0.000 0.254 158 K C -1.548 175.169 176.600 0.194 0.000 0.934 158 K CA -0.596 55.874 56.287 0.304 0.000 0.802 158 K CB 1.839 34.593 32.500 0.423 0.000 1.295 158 K HN 0.711 nan 8.250 nan 0.000 0.433 159 E N 3.573 123.850 120.200 0.129 0.000 2.267 159 E HA 0.134 4.503 4.350 0.033 0.000 0.248 159 E C -0.985 175.656 176.600 0.068 0.000 0.899 159 E CA -0.084 56.370 56.400 0.090 0.000 0.764 159 E CB 1.346 31.087 29.700 0.070 0.000 1.227 159 E HN 0.610 nan 8.360 nan 0.000 0.421 160 E N 2.453 122.688 120.200 0.058 0.000 3.332 160 E HA 0.067 4.436 4.350 0.033 0.000 0.315 160 E C 1.110 177.728 176.600 0.031 0.000 0.803 160 E CA -0.151 56.273 56.400 0.040 0.000 1.261 160 E CB 0.053 29.772 29.700 0.032 0.000 2.649 160 E HN 0.482 nan 8.360 nan 0.000 0.554 161 E N 1.121 121.335 120.200 0.023 0.000 1.984 161 E HA -0.154 4.216 4.350 0.033 0.000 0.203 161 E C 0.141 176.756 176.600 0.024 0.000 0.998 161 E CA 1.087 57.498 56.400 0.018 0.000 0.865 161 E CB -0.214 29.492 29.700 0.010 0.000 0.806 161 E HN 0.360 nan 8.360 nan 0.000 0.504 162 E N 0.352 120.568 120.200 0.026 0.000 2.292 162 E HA 0.222 4.592 4.350 0.033 0.000 0.258 162 E C -0.290 176.341 176.600 0.052 0.000 1.115 162 E CA -0.725 55.696 56.400 0.034 0.000 0.929 162 E CB 0.869 30.587 29.700 0.030 0.000 1.161 162 E HN 0.134 nan 8.360 nan 0.000 0.453 163 E N 0.646 120.882 120.200 0.061 0.000 2.283 163 E HA 0.172 4.541 4.350 0.033 0.000 0.278 163 E C -0.890 175.777 176.600 0.112 0.000 1.027 163 E CA -0.431 56.021 56.400 0.087 0.000 0.843 163 E CB 0.816 30.562 29.700 0.076 0.000 1.062 163 E HN 0.348 nan 8.360 nan 0.000 0.401 164 R N 3.808 124.410 120.500 0.171 0.000 2.561 164 R HA 0.506 4.866 4.340 0.033 0.000 0.297 164 R C -0.724 175.802 176.300 0.377 0.000 0.969 164 R CA -0.539 55.701 56.100 0.234 0.000 0.879 164 R CB 1.556 31.974 30.300 0.196 0.000 1.178 164 R HN 0.458 nan 8.270 nan 0.000 0.445 165 I N 2.972 123.747 120.570 0.341 0.000 2.433 165 I HA 0.526 4.715 4.170 0.033 0.000 0.292 165 I C -0.759 175.623 176.117 0.441 0.000 1.001 165 I CA -0.536 60.953 61.300 0.315 0.000 1.119 165 I CB 1.138 39.226 38.000 0.145 0.000 1.289 165 I HN 0.682 nan 8.210 nan 0.000 0.438 166 W N 4.139 125.529 121.300 0.151 0.000 3.039 166 W HA 0.800 5.479 4.660 0.032 0.000 0.354 166 W C -1.682 174.936 176.519 0.165 0.000 1.206 166 W CA -0.700 56.722 57.345 0.129 0.000 1.134 166 W CB 0.951 30.472 29.460 0.101 0.000 1.493 166 W HN 0.176 nan 8.180 nan 0.000 0.591 167 T N 1.594 116.263 114.554 0.192 0.000 2.893 167 T HA 0.598 4.968 4.350 0.033 0.000 0.291 167 T C -1.312 173.496 174.700 0.181 0.000 1.028 167 T CA -0.564 61.609 62.100 0.122 0.000 0.995 167 T CB 1.779 70.712 68.868 0.108 0.000 1.051 167 T HN 0.399 nan 8.240 nan 0.000 0.470 168 V N 2.800 122.859 119.914 0.243 0.000 2.540 168 V HA 0.522 4.662 4.120 0.033 0.000 0.302 168 V C -0.300 175.947 176.094 0.254 0.000 1.035 168 V CA -0.754 61.678 62.300 0.219 0.000 0.873 168 V CB 1.917 33.868 31.823 0.214 0.000 0.992 168 V HN 0.696 nan 8.190 nan 0.000 0.428 169 V N 5.863 125.882 119.914 0.174 0.000 2.472 169 V HA 0.506 4.645 4.120 0.033 0.000 0.290 169 V C -0.488 175.703 176.094 0.161 0.000 1.037 169 V CA -0.573 61.830 62.300 0.173 0.000 0.908 169 V CB 1.663 33.548 31.823 0.103 0.000 0.985 169 V HN 0.548 nan 8.190 nan 0.000 0.454 170 L N 4.285 125.618 121.223 0.183 0.000 2.341 170 L HA 0.631 4.990 4.340 0.033 0.000 0.278 170 L C -0.286 176.610 176.870 0.043 0.000 1.005 170 L CA -0.043 54.811 54.840 0.023 0.000 0.818 170 L CB 1.678 43.682 42.059 -0.091 0.000 1.259 170 L HN 0.806 nan 8.230 nan 0.000 0.418 171 E N 1.629 121.840 120.200 0.018 0.000 2.275 171 E HA 0.715 5.084 4.350 0.033 0.000 0.270 171 E C -1.438 175.265 176.600 0.171 0.000 0.882 171 E CA -0.388 56.116 56.400 0.174 0.000 0.758 171 E CB 1.679 31.518 29.700 0.231 0.000 1.195 171 E HN 0.607 nan 8.360 nan 0.000 0.419 172 S N 2.697 118.590 115.700 0.322 0.000 2.632 172 S HA 0.782 5.271 4.470 0.033 0.000 0.289 172 S C -1.164 173.600 174.600 0.273 0.000 1.115 172 S CA -0.726 57.653 58.200 0.299 0.000 0.889 172 S CB 1.104 64.597 63.200 0.488 0.000 1.116 172 S HN 0.586 nan 8.310 nan 0.000 0.486 173 Y N -1.748 118.540 120.300 -0.020 0.000 2.609 173 Y HA 0.842 5.411 4.550 0.031 0.000 0.336 173 Y C -1.384 174.123 175.900 -0.656 0.000 1.129 173 Y CA -1.413 56.442 58.100 -0.409 0.000 1.040 173 Y CB 0.918 39.033 38.460 -0.574 0.000 1.310 173 Y HN 0.722 nan 8.280 nan 0.000 0.460 174 V N 2.949 122.453 119.914 -0.683 0.000 2.769 174 V HA 0.922 5.062 4.120 0.033 0.000 0.312 174 V C -1.504 174.481 176.094 -0.182 0.000 1.061 174 V CA -0.609 61.360 62.300 -0.552 0.000 0.931 174 V CB 1.766 33.137 31.823 -0.753 0.000 1.010 174 V HN 1.043 nan 8.190 nan 0.000 0.433 175 V N 3.845 123.764 119.914 0.007 0.000 3.204 175 V HA 0.546 4.686 4.120 0.033 0.000 0.298 175 V C -1.528 174.627 176.094 0.102 0.000 1.328 175 V CA -0.726 61.643 62.300 0.116 0.000 1.035 175 V CB 2.631 34.633 31.823 0.298 0.000 1.095 175 V HN 1.008 nan 8.190 nan 0.000 0.442 176 D N 2.364 122.829 120.400 0.108 0.000 2.389 176 D HA 0.328 4.988 4.640 0.033 0.000 0.247 176 D C -0.124 176.235 176.300 0.097 0.000 1.128 176 D CA 0.266 54.317 54.000 0.085 0.000 0.884 176 D CB 1.640 42.485 40.800 0.074 0.000 1.194 176 D HN 0.359 nan 8.370 nan 0.000 0.441 177 V N 4.823 124.782 119.914 0.076 0.000 2.470 177 V HA 0.179 4.319 4.120 0.033 0.000 0.276 177 V C -1.757 174.368 176.094 0.052 0.000 1.040 177 V CA -1.115 61.227 62.300 0.071 0.000 1.008 177 V CB 0.547 32.405 31.823 0.058 0.000 0.990 177 V HN 0.480 nan 8.190 nan 0.000 0.477 178 P HA 0.207 nan 4.420 nan 0.000 0.276 178 P C -0.133 177.175 177.300 0.012 0.000 1.244 178 P CA -0.700 62.415 63.100 0.025 0.000 0.801 178 P CB 0.506 32.214 31.700 0.014 0.000 1.006 179 E N 0.782 120.985 120.200 0.005 0.000 2.652 179 E HA 0.059 4.429 4.350 0.033 0.000 0.255 179 E C 1.362 177.958 176.600 -0.007 0.000 0.952 179 E CA 1.861 58.261 56.400 -0.001 0.000 0.947 179 E CB -0.317 29.380 29.700 -0.005 0.000 0.912 179 E HN 0.833 nan 8.360 nan 0.000 0.489 180 G N 3.638 112.436 108.800 -0.004 0.000 2.175 180 G HA2 -0.274 3.706 3.960 0.033 0.000 0.244 180 G HA3 -0.274 3.706 3.960 0.033 0.000 0.244 180 G C 0.258 175.154 174.900 -0.007 0.000 0.982 180 G CA 0.271 45.366 45.100 -0.008 0.000 0.641 180 G HN 0.545 nan 8.290 nan 0.000 0.527 181 N N -0.360 118.339 118.700 -0.001 0.000 2.381 181 N HA 0.723 5.483 4.740 0.033 0.000 0.294 181 N C 0.105 175.626 175.510 0.019 0.000 1.216 181 N CA -0.056 52.997 53.050 0.005 0.000 0.803 181 N CB 1.690 40.178 38.487 0.001 0.000 1.372 181 N HN 0.406 nan 8.380 nan 0.000 0.500 182 S N -1.199 114.517 115.700 0.027 0.000 2.758 182 S HA 0.212 4.702 4.470 0.033 0.000 0.292 182 S C 0.995 175.625 174.600 0.050 0.000 1.131 182 S CA -0.642 57.578 58.200 0.034 0.000 0.997 182 S CB 1.495 64.714 63.200 0.031 0.000 1.111 182 S HN 0.799 nan 8.310 nan 0.000 0.552 183 E N 0.390 120.621 120.200 0.051 0.000 2.077 183 E HA -0.265 4.104 4.350 0.033 0.000 0.193 183 E C 1.727 178.375 176.600 0.079 0.000 0.989 183 E CA 1.456 57.895 56.400 0.066 0.000 0.800 183 E CB -0.291 29.440 29.700 0.051 0.000 0.746 183 E HN 0.820 nan 8.360 nan 0.000 0.452 184 E N 0.254 120.493 120.200 0.064 0.000 2.077 184 E HA -0.224 4.146 4.350 0.033 0.000 0.193 184 E C 1.596 178.247 176.600 0.084 0.000 0.989 184 E CA 1.553 57.994 56.400 0.069 0.000 0.800 184 E CB 0.010 29.741 29.700 0.051 0.000 0.746 184 E HN 0.317 nan 8.360 nan 0.000 0.452 185 D N -0.200 120.244 120.400 0.074 0.000 2.104 185 D HA -0.137 4.523 4.640 0.033 0.000 0.194 185 D C 1.972 178.347 176.300 0.126 0.000 0.994 185 D CA 1.796 55.843 54.000 0.079 0.000 0.830 185 D CB -0.597 40.230 40.800 0.045 0.000 0.959 185 D HN 0.192 nan 8.370 nan 0.000 0.452 186 T N 0.852 115.485 114.554 0.132 0.000 2.708 186 T HA -0.095 4.274 4.350 0.033 0.000 0.266 186 T C 2.027 176.872 174.700 0.241 0.000 1.037 186 T CA 0.949 63.162 62.100 0.189 0.000 1.146 186 T CB -0.051 68.918 68.868 0.168 0.000 0.865 186 T HN 0.139 nan 8.240 nan 0.000 0.435 187 R N 0.324 120.957 120.500 0.220 0.000 2.096 187 R HA 0.022 4.382 4.340 0.033 0.000 0.235 187 R C 2.356 178.778 176.300 0.204 0.000 1.127 187 R CA 0.801 57.059 56.100 0.263 0.000 0.968 187 R CB -0.546 29.874 30.300 0.199 0.000 0.861 187 R HN 0.202 nan 8.270 nan 0.000 0.440 188 L N 0.485 121.807 121.223 0.165 0.000 2.046 188 L HA -0.147 4.213 4.340 0.033 0.000 0.208 188 L C 1.925 178.885 176.870 0.151 0.000 1.077 188 L CA 1.604 56.527 54.840 0.138 0.000 0.747 188 L CB -0.736 41.394 42.059 0.119 0.000 0.896 188 L HN 0.041 nan 8.230 nan 0.000 0.432 189 F N 0.554 120.520 119.950 0.025 0.000 2.051 189 F HA -0.149 4.391 4.527 0.022 0.000 0.296 189 F C 2.354 178.129 175.800 -0.041 0.000 1.122 189 F CA 1.862 59.851 58.000 -0.018 0.000 1.201 189 F CB -1.007 37.971 39.000 -0.037 0.000 0.978 189 F HN 0.133 nan 8.300 nan 0.000 0.472 190 A N 0.135 122.790 122.820 -0.274 0.000 1.883 190 A HA -0.227 4.113 4.320 0.033 0.000 0.217 190 A C 1.953 179.393 177.584 -0.239 0.000 1.186 190 A CA 2.148 53.913 52.037 -0.453 0.000 0.624 190 A CB -1.214 17.475 19.000 -0.518 0.000 0.822 190 A HN 0.496 nan 8.150 nan 0.000 0.444 191 D N -0.797 119.598 120.400 -0.007 0.000 2.178 191 D HA -0.077 4.583 4.640 0.033 0.000 0.201 191 D C 2.005 178.321 176.300 0.025 0.000 0.980 191 D CA 1.681 55.733 54.000 0.087 0.000 0.842 191 D CB -0.606 40.279 40.800 0.142 0.000 0.948 191 D HN 0.409 nan 8.370 nan 0.000 0.472 192 T N 0.142 114.681 114.554 -0.025 0.000 2.708 192 T HA -0.101 4.269 4.350 0.033 0.000 0.266 192 T C 2.202 176.899 174.700 -0.004 0.000 1.037 192 T CA 0.819 62.916 62.100 -0.006 0.000 1.146 192 T CB -0.320 68.547 68.868 -0.001 0.000 0.865 192 T HN -0.030 nan 8.240 nan 0.000 0.435 193 V N 1.311 121.141 119.914 -0.140 0.000 2.261 193 V HA -0.134 4.005 4.120 0.033 0.000 0.246 193 V C 2.393 178.528 176.094 0.068 0.000 1.047 193 V CA 1.571 63.850 62.300 -0.036 0.000 1.015 193 V CB -0.569 31.049 31.823 -0.342 0.000 0.642 193 V HN 0.472 nan 8.190 nan 0.000 0.446 194 I N -0.217 120.363 120.570 0.016 0.000 2.286 194 I HA -0.246 3.943 4.170 0.033 0.000 0.248 194 I C 2.706 178.895 176.117 0.119 0.000 1.115 194 I CA 1.540 62.902 61.300 0.103 0.000 1.392 194 I CB -0.381 37.704 38.000 0.142 0.000 1.065 194 I HN 0.240 nan 8.210 nan 0.000 0.418 195 R N 1.358 121.914 120.500 0.094 0.000 2.096 195 R HA -0.175 4.184 4.340 0.033 0.000 0.235 195 R C 2.080 178.425 176.300 0.074 0.000 1.127 195 R CA 1.585 57.735 56.100 0.084 0.000 0.968 195 R CB -0.831 29.511 30.300 0.070 0.000 0.861 195 R HN 0.269 nan 8.270 nan 0.000 0.440 196 L N 0.651 121.920 121.223 0.078 0.000 2.017 196 L HA -0.097 4.263 4.340 0.033 0.000 0.208 196 L C 1.496 178.384 176.870 0.030 0.000 1.073 196 L CA 2.115 56.978 54.840 0.038 0.000 0.745 196 L CB -0.671 41.416 42.059 0.046 0.000 0.894 196 L HN 0.349 nan 8.230 nan 0.000 0.432 197 N N -0.700 118.056 118.700 0.094 0.000 2.061 197 N HA -0.245 4.514 4.740 0.033 0.000 0.193 197 N C 1.900 177.548 175.510 0.230 0.000 1.030 197 N CA 1.621 54.784 53.050 0.188 0.000 0.856 197 N CB -0.325 38.312 38.487 0.249 0.000 1.023 197 N HN 0.337 nan 8.380 nan 0.000 0.424 198 L N 1.041 122.358 121.223 0.158 0.000 2.083 198 L HA -0.197 4.163 4.340 0.033 0.000 0.209 198 L C 2.398 179.296 176.870 0.047 0.000 1.083 198 L CA 1.198 56.096 54.840 0.096 0.000 0.752 198 L CB -0.343 41.770 42.059 0.091 0.000 0.899 198 L HN 0.281 nan 8.230 nan 0.000 0.433 199 Q N -0.413 119.410 119.800 0.039 0.000 2.119 199 Q HA -0.230 4.130 4.340 0.033 0.000 0.201 199 Q C 2.154 178.147 176.000 -0.012 0.000 0.972 199 Q CA 1.239 57.047 55.803 0.008 0.000 0.847 199 Q CB 0.023 28.759 28.738 -0.003 0.000 0.903 199 Q HN 0.165 nan 8.270 nan 0.000 0.433 200 K N 1.083 121.472 120.400 -0.018 0.000 2.025 200 K HA -0.152 4.188 4.320 0.033 0.000 0.207 200 K C 1.826 178.440 176.600 0.023 0.000 1.049 200 K CA 0.773 57.032 56.287 -0.048 0.000 0.933 200 K CB -0.596 31.834 32.500 -0.116 0.000 0.714 200 K HN 0.096 nan 8.250 nan 0.000 0.438 201 L N 0.677 121.928 121.223 0.048 0.000 1.997 201 L HA -0.217 4.142 4.340 0.033 0.000 0.216 201 L C 2.095 178.931 176.870 -0.058 0.000 1.074 201 L CA 2.539 57.315 54.840 -0.107 0.000 0.763 201 L CB -1.201 40.653 42.059 -0.342 0.000 0.890 201 L HN 0.253 nan 8.230 nan 0.000 0.434 202 A N -1.607 121.196 122.820 -0.029 0.000 1.883 202 A HA -0.285 4.054 4.320 0.033 0.000 0.217 202 A C 2.541 180.131 177.584 0.010 0.000 1.186 202 A CA 2.361 54.395 52.037 -0.005 0.000 0.624 202 A CB -1.359 17.644 19.000 0.004 0.000 0.822 202 A HN 0.594 nan 8.150 nan 0.000 0.444 203 S N -0.631 115.071 115.700 0.003 0.000 2.368 203 S HA -0.123 4.367 4.470 0.033 0.000 0.225 203 S C 1.916 176.525 174.600 0.014 0.000 1.030 203 S CA 1.500 59.704 58.200 0.006 0.000 0.999 203 S CB -0.515 62.674 63.200 -0.018 0.000 0.844 203 S HN 0.476 nan 8.310 nan 0.000 0.459 204 I N 1.335 121.915 120.570 0.017 0.000 2.202 204 I HA -0.146 4.043 4.170 0.033 0.000 0.242 204 I C 2.836 178.969 176.117 0.027 0.000 1.091 204 I CA 1.685 63.004 61.300 0.031 0.000 1.368 204 I CB -0.771 37.264 38.000 0.059 0.000 1.058 204 I HN 0.504 nan 8.210 nan 0.000 0.410 205 T N -1.962 112.602 114.554 0.016 0.000 2.821 205 T HA -0.135 4.235 4.350 0.033 0.000 0.267 205 T C 1.624 176.348 174.700 0.040 0.000 1.046 205 T CA 1.076 63.188 62.100 0.021 0.000 1.139 205 T CB -0.434 68.439 68.868 0.008 0.000 0.871 205 T HN 0.360 nan 8.240 nan 0.000 0.454 206 E N 1.453 121.681 120.200 0.046 0.000 2.153 206 E HA 0.012 4.381 4.350 0.033 0.000 0.194 206 E C 2.530 179.160 176.600 0.049 0.000 0.988 206 E CA 1.003 57.441 56.400 0.063 0.000 0.811 206 E CB -0.301 29.444 29.700 0.075 0.000 0.746 206 E HN 0.714 nan 8.360 nan 0.000 0.466 207 A N 0.594 123.436 122.820 0.037 0.000 1.968 207 A HA -0.110 4.229 4.320 0.033 0.000 0.217 207 A C 2.068 179.670 177.584 0.030 0.000 1.169 207 A CA 0.883 52.938 52.037 0.030 0.000 0.638 207 A CB -0.293 18.721 19.000 0.024 0.000 0.812 207 A HN 0.120 nan 8.150 nan 0.000 0.446 208 M N -0.257 119.362 119.600 0.032 0.000 2.159 208 M HA -0.076 4.424 4.480 0.033 0.000 0.263 208 M C 1.371 177.691 176.300 0.034 0.000 1.063 208 M CA 0.967 56.285 55.300 0.030 0.000 1.110 208 M CB -0.216 32.402 32.600 0.030 0.000 1.374 208 M HN 0.486 nan 8.290 nan 0.000 0.411 209 N N 0.000 118.725 118.700 0.042 0.000 1.763 209 N HA 0.000 4.760 4.740 0.033 0.000 0.220 209 N CA 0.000 53.079 53.050 0.048 0.000 0.885 209 N CB 0.000 38.525 38.487 0.064 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667