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 3nfd_1_F DATA FIRST_RESID 6 DATA SEQUENCE EAXTVGVDLV HIPGFAEQLS RPGSTFEQVF SPLERRHAQT RXXXXXXXXX DATA SEQUENCE XXXAGSRTEH LAGRWAAKEA FIKAWSQAIY GKPPVIEPDL VNFAEIEVLP DATA SEQUENCE DRWGRVALQL KGEVAAKLQE SIGDVELALS ISHDGDYATA LCLLRYQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.474 176.600 -0.210 0.000 1.382 6 E CA 0.000 56.312 56.400 -0.146 0.000 0.976 6 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 10 V N -1.708 118.241 119.914 0.059 0.000 2.914 10 V HA 1.061 5.181 4.120 -0.000 0.000 0.314 10 V C 0.073 176.190 176.094 0.038 0.000 1.084 10 V CA -0.289 62.040 62.300 0.047 0.000 0.963 10 V CB 1.520 33.364 31.823 0.035 0.000 1.025 10 V HN 1.736 nan 8.190 nan 0.000 0.432 11 G N 1.424 110.247 108.800 0.038 0.000 2.687 11 G HA2 0.697 4.657 3.960 -0.000 0.000 0.301 11 G HA3 0.697 4.657 3.960 -0.000 0.000 0.301 11 G C -0.929 173.987 174.900 0.025 0.000 1.416 11 G CA -0.199 44.917 45.100 0.026 0.000 1.005 11 G HN 1.833 nan 8.290 nan 0.000 0.509 12 V N -0.461 119.462 119.914 0.016 0.000 2.715 12 V HA 0.911 5.030 4.120 -0.000 0.000 0.310 12 V C -1.276 174.819 176.094 0.002 0.000 1.054 12 V CA -1.082 61.226 62.300 0.012 0.000 0.928 12 V CB 2.101 33.932 31.823 0.013 0.000 1.007 12 V HN 0.609 nan 8.190 nan 0.000 0.437 13 D N 2.239 122.638 120.400 -0.002 0.000 2.819 13 D HA 0.693 5.332 4.640 -0.000 0.000 0.232 13 D C -1.609 174.703 176.300 0.019 0.000 1.160 13 D CA -0.302 53.690 54.000 -0.012 0.000 0.858 13 D CB 2.210 42.964 40.800 -0.076 0.000 1.610 13 D HN 0.847 nan 8.370 nan 0.000 0.481 14 L N 3.470 124.725 121.223 0.054 0.000 2.362 14 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 14 L C -1.617 175.359 176.870 0.176 0.000 0.998 14 L CA -0.646 54.266 54.840 0.120 0.000 0.820 14 L CB 1.880 44.012 42.059 0.122 0.000 1.270 14 L HN 0.295 nan 8.230 nan 0.000 0.415 15 V N 3.827 123.863 119.914 0.204 0.000 2.487 15 V HA 0.299 4.419 4.120 -0.000 0.000 0.298 15 V C -0.840 175.362 176.094 0.180 0.000 1.028 15 V CA -0.744 61.676 62.300 0.201 0.000 0.860 15 V CB 1.420 33.302 31.823 0.098 0.000 0.991 15 V HN 0.785 nan 8.190 nan 0.000 0.427 16 H N 4.352 123.442 119.070 0.033 0.000 2.864 16 H HA 0.359 4.915 4.556 -0.000 0.000 0.281 16 H C 0.836 176.075 175.328 -0.148 0.000 1.093 16 H CA -0.066 55.812 56.048 -0.284 0.000 1.453 16 H CB 0.588 30.251 29.762 -0.165 0.000 1.462 16 H HN 0.610 nan 8.280 nan 0.000 0.480 17 I N 6.684 126.957 120.570 -0.494 0.000 2.226 17 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 17 I C -0.666 175.278 176.117 -0.289 0.000 1.100 17 I CA 0.460 61.588 61.300 -0.287 0.000 1.374 17 I CB -1.103 36.752 38.000 -0.242 0.000 1.057 17 I HN 0.556 nan 8.210 nan 0.000 0.413 18 P HA -0.154 nan 4.420 nan 0.000 0.216 18 P C 1.637 178.835 177.300 -0.170 0.000 1.153 18 P CA 1.835 64.724 63.100 -0.351 0.000 0.858 18 P CB -0.241 31.228 31.700 -0.386 0.000 0.789 19 G N -1.264 107.449 108.800 -0.145 0.000 2.402 19 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.216 19 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.216 19 G C 1.431 176.396 174.900 0.108 0.000 1.162 19 G CA 0.248 45.408 45.100 0.100 0.000 0.777 19 G HN 0.205 nan 8.290 nan 0.000 0.539 20 F N 2.367 122.298 119.950 -0.031 0.000 2.091 20 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 20 F C 2.829 178.582 175.800 -0.078 0.000 1.103 20 F CA 1.832 59.802 58.000 -0.050 0.000 1.228 20 F CB -0.109 38.817 39.000 -0.122 0.000 0.984 20 F HN 0.227 nan 8.300 nan 0.000 0.477 21 A N -0.213 122.587 122.820 -0.034 0.000 1.933 21 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 21 A C 2.257 179.761 177.584 -0.133 0.000 1.175 21 A CA 1.710 53.676 52.037 -0.118 0.000 0.628 21 A CB -0.907 18.068 19.000 -0.042 0.000 0.814 21 A HN 0.533 nan 8.150 nan 0.000 0.444 22 E N 0.193 120.345 120.200 -0.080 0.000 2.072 22 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 22 E C 2.084 178.643 176.600 -0.068 0.000 0.985 22 E CA 1.543 57.910 56.400 -0.056 0.000 0.801 22 E CB -0.267 29.422 29.700 -0.018 0.000 0.750 22 E HN 0.778 nan 8.360 nan 0.000 0.452 23 Q N 0.072 119.829 119.800 -0.072 0.000 2.050 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 23 Q C 2.396 178.352 176.000 -0.073 0.000 0.980 23 Q CA 1.234 57.003 55.803 -0.056 0.000 0.840 23 Q CB -0.180 28.577 28.738 0.031 0.000 0.898 23 Q HN 0.187 nan 8.270 nan 0.000 0.424 24 L N 0.987 122.090 121.223 -0.200 0.000 2.131 24 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 24 L C 2.264 179.065 176.870 -0.115 0.000 1.092 24 L CA 1.919 56.635 54.840 -0.206 0.000 0.759 24 L CB -0.439 41.321 42.059 -0.498 0.000 0.903 24 L HN 0.186 nan 8.230 nan 0.000 0.435 25 S N -1.104 114.531 115.700 -0.107 0.000 2.515 25 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 25 S C 0.930 175.499 174.600 -0.052 0.000 0.987 25 S CA -0.164 57.994 58.200 -0.071 0.000 0.936 25 S CB -0.380 62.782 63.200 -0.063 0.000 0.766 25 S HN 0.275 nan 8.310 nan 0.000 0.528 26 R N 2.580 123.047 120.500 -0.054 0.000 2.428 26 R HA 0.518 4.857 4.340 -0.000 0.000 0.294 26 R C -2.749 173.526 176.300 -0.043 0.000 1.000 26 R CA -2.645 53.427 56.100 -0.046 0.000 0.960 26 R CB -0.350 29.919 30.300 -0.052 0.000 1.076 26 R HN 0.265 nan 8.270 nan 0.000 0.475 27 P HA 0.064 nan 4.420 nan 0.000 0.271 27 P C 0.431 177.708 177.300 -0.038 0.000 1.218 27 P CA 0.089 63.171 63.100 -0.030 0.000 0.780 27 P CB 0.561 32.246 31.700 -0.024 0.000 0.901 28 G N 0.992 109.772 108.800 -0.034 0.000 2.187 28 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 28 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 28 G C 0.418 175.275 174.900 -0.072 0.000 1.000 28 G CA 0.457 45.531 45.100 -0.043 0.000 0.718 28 G HN 0.868 nan 8.290 nan 0.000 0.519 29 S N -0.544 115.108 115.700 -0.080 0.000 2.552 29 S HA 0.348 4.817 4.470 -0.000 0.000 0.289 29 S C 1.992 176.482 174.600 -0.184 0.000 1.304 29 S CA 1.055 59.170 58.200 -0.142 0.000 1.063 29 S CB 0.578 63.721 63.200 -0.096 0.000 0.848 29 S HN 0.533 nan 8.310 nan 0.000 0.499 30 T N 5.489 119.849 114.554 -0.324 0.000 2.760 30 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 30 T C 1.012 175.512 174.700 -0.333 0.000 1.047 30 T CA 1.721 63.609 62.100 -0.353 0.000 1.139 30 T CB -0.504 68.059 68.868 -0.507 0.000 0.855 30 T HN 0.708 nan 8.240 nan 0.000 0.471 31 F N 1.292 121.093 119.950 -0.248 0.000 2.641 31 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 31 F C 2.179 177.936 175.800 -0.073 0.000 1.146 31 F CA -0.068 57.773 58.000 -0.264 0.000 1.464 31 F CB -0.627 38.201 39.000 -0.286 0.000 1.101 31 F HN 0.262 nan 8.300 nan 0.000 0.585 32 E N 0.644 120.902 120.200 0.096 0.000 2.204 32 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 32 E C 1.760 178.429 176.600 0.116 0.000 0.989 32 E CA 1.001 57.470 56.400 0.115 0.000 0.824 32 E CB -0.011 29.724 29.700 0.059 0.000 0.756 32 E HN 0.536 nan 8.360 nan 0.000 0.477 33 Q N -0.739 119.102 119.800 0.068 0.000 2.188 33 Q HA 0.107 4.447 4.340 -0.000 0.000 0.212 33 Q C 1.184 177.232 176.000 0.081 0.000 0.846 33 Q CA 0.011 55.861 55.803 0.077 0.000 0.989 33 Q CB 1.101 29.875 28.738 0.061 0.000 1.114 33 Q HN 0.135 nan 8.270 nan 0.000 0.488 34 V N 0.073 119.984 119.914 -0.006 0.000 2.992 34 V HA 0.142 4.262 4.120 -0.000 0.000 0.250 34 V C 0.106 176.040 176.094 -0.266 0.000 1.090 34 V CA 0.791 63.002 62.300 -0.148 0.000 1.101 34 V CB -0.013 31.552 31.823 -0.430 0.000 0.743 34 V HN 0.200 nan 8.190 nan 0.000 0.468 35 F N 0.731 120.807 119.950 0.211 0.000 2.443 35 F HA 0.521 5.048 4.527 -0.000 0.000 0.335 35 F C 0.911 176.798 175.800 0.146 0.000 1.104 35 F CA -0.886 57.224 58.000 0.183 0.000 1.013 35 F CB 1.115 40.207 39.000 0.154 0.000 1.136 35 F HN -0.052 nan 8.300 nan 0.000 0.470 36 S N 2.342 118.228 115.700 0.310 0.000 2.608 36 S HA 0.274 4.744 4.470 -0.000 0.000 0.261 36 S C -1.997 172.709 174.600 0.178 0.000 1.314 36 S CA -0.932 57.386 58.200 0.198 0.000 0.992 36 S CB 1.123 64.415 63.200 0.154 0.000 0.935 36 S HN 0.391 nan 8.310 nan 0.000 0.564 37 P HA -0.093 nan 4.420 nan 0.000 0.215 37 P C 1.748 179.106 177.300 0.097 0.000 1.157 37 P CA 0.733 63.893 63.100 0.099 0.000 0.868 37 P CB -0.056 31.687 31.700 0.071 0.000 0.788 38 L N -0.172 121.107 121.223 0.093 0.000 2.012 38 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 38 L C 2.250 179.202 176.870 0.137 0.000 1.073 38 L CA 1.880 56.774 54.840 0.091 0.000 0.748 38 L CB -0.604 41.494 42.059 0.064 0.000 0.891 38 L HN -0.047 nan 8.230 nan 0.000 0.431 39 E N -0.578 119.724 120.200 0.170 0.000 2.058 39 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 39 E C 2.309 179.009 176.600 0.167 0.000 0.997 39 E CA 1.328 57.861 56.400 0.222 0.000 0.801 39 E CB -0.085 29.796 29.700 0.301 0.000 0.746 39 E HN 0.472 nan 8.360 nan 0.000 0.450 40 R N 0.346 120.925 120.500 0.131 0.000 2.081 40 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 40 R C 2.423 178.740 176.300 0.029 0.000 1.131 40 R CA 1.002 57.135 56.100 0.055 0.000 0.960 40 R CB -0.192 30.159 30.300 0.086 0.000 0.856 40 R HN 0.020 nan 8.270 nan 0.000 0.436 41 R N -0.496 120.040 120.500 0.060 0.000 2.073 41 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 41 R C 2.298 178.618 176.300 0.033 0.000 1.134 41 R CA 1.712 57.836 56.100 0.039 0.000 0.952 41 R CB -0.410 29.925 30.300 0.058 0.000 0.850 41 R HN 0.268 nan 8.270 nan 0.000 0.433 42 H N -0.038 119.022 119.070 -0.018 0.000 2.319 42 H HA -0.075 4.480 4.556 -0.000 0.000 0.297 42 H C 1.641 176.877 175.328 -0.153 0.000 1.097 42 H CA 2.089 58.109 56.048 -0.046 0.000 1.285 42 H CB -0.353 29.424 29.762 0.025 0.000 1.368 42 H HN 0.307 nan 8.280 nan 0.000 0.495 43 A N 0.291 122.969 122.820 -0.236 0.000 2.076 43 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 43 A C 2.246 179.636 177.584 -0.322 0.000 1.160 43 A CA 1.634 53.433 52.037 -0.396 0.000 0.653 43 A CB -0.274 18.643 19.000 -0.138 0.000 0.801 43 A HN 0.504 nan 8.150 nan 0.000 0.455 44 Q N -0.759 118.915 119.800 -0.210 0.000 2.089 44 Q HA -0.062 4.277 4.340 -0.000 0.000 0.195 44 Q C 1.825 177.722 176.000 -0.172 0.000 0.963 44 Q CA 1.877 57.587 55.803 -0.155 0.000 0.834 44 Q CB -0.593 28.091 28.738 -0.090 0.000 0.906 44 Q HN 0.776 nan 8.270 nan 0.000 0.452 45 T N -1.018 113.427 114.554 -0.181 0.000 3.244 45 T HA 0.262 4.611 4.350 -0.000 0.000 0.254 45 T C 0.509 175.068 174.700 -0.235 0.000 1.024 45 T CA -0.489 61.517 62.100 -0.156 0.000 0.920 45 T CB -0.050 68.766 68.868 -0.087 0.000 1.042 45 T HN 0.031 nan 8.240 nan 0.000 0.572 60 G N -0.561 108.209 108.800 -0.050 0.000 2.481 60 G HA2 0.413 4.373 3.960 -0.000 0.000 0.251 60 G HA3 0.413 4.373 3.960 -0.000 0.000 0.251 60 G C 1.161 176.022 174.900 -0.064 0.000 1.492 60 G CA 0.886 45.956 45.100 -0.049 0.000 1.060 60 G HN 1.056 nan 8.290 nan 0.000 0.553 61 S N -0.481 115.184 115.700 -0.059 0.000 2.371 61 S HA -0.108 4.361 4.470 -0.000 0.000 0.224 61 S C 2.483 177.038 174.600 -0.076 0.000 1.029 61 S CA 1.613 59.775 58.200 -0.064 0.000 0.978 61 S CB -0.240 62.927 63.200 -0.054 0.000 0.833 61 S HN 0.615 nan 8.310 nan 0.000 0.466 62 R N 0.513 120.962 120.500 -0.086 0.000 2.073 62 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 62 R C 2.074 178.347 176.300 -0.045 0.000 1.120 62 R CA 1.760 57.807 56.100 -0.089 0.000 0.967 62 R CB -1.344 28.886 30.300 -0.118 0.000 0.862 62 R HN 0.126 nan 8.270 nan 0.000 0.436 63 T N 1.401 115.929 114.554 -0.043 0.000 2.652 63 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 63 T C 1.563 176.233 174.700 -0.050 0.000 1.039 63 T CA 1.979 64.085 62.100 0.011 0.000 1.153 63 T CB -0.245 68.628 68.868 0.009 0.000 0.863 63 T HN 0.436 nan 8.240 nan 0.000 0.428 64 E N -0.167 119.939 120.200 -0.156 0.000 2.097 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 64 E C 2.074 178.394 176.600 -0.466 0.000 1.000 64 E CA 1.468 57.647 56.400 -0.369 0.000 0.804 64 E CB -0.215 29.198 29.700 -0.478 0.000 0.740 64 E HN 0.640 nan 8.360 nan 0.000 0.454 65 H N 0.478 119.336 119.070 -0.355 0.000 2.319 65 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 65 H C 1.956 177.185 175.328 -0.164 0.000 1.092 65 H CA 1.589 57.528 56.048 -0.182 0.000 1.302 65 H CB -0.088 29.605 29.762 -0.116 0.000 1.373 65 H HN 0.055 nan 8.280 nan 0.000 0.497 66 L N -0.237 120.894 121.223 -0.154 0.000 2.093 66 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 66 L C 2.861 179.531 176.870 -0.334 0.000 1.085 66 L CA 0.869 55.545 54.840 -0.274 0.000 0.755 66 L CB -0.593 41.309 42.059 -0.263 0.000 0.904 66 L HN 0.458 nan 8.230 nan 0.000 0.435 67 A N 0.315 122.737 122.820 -0.664 0.000 1.933 67 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 67 A C 2.407 179.759 177.584 -0.386 0.000 1.175 67 A CA 1.694 53.089 52.037 -1.069 0.000 0.628 67 A CB -1.178 17.272 19.000 -0.917 0.000 0.814 67 A HN 0.438 nan 8.150 nan 0.000 0.444 68 G N -0.781 107.882 108.800 -0.229 0.000 2.422 68 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 68 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 68 G C 1.677 176.553 174.900 -0.040 0.000 1.146 68 G CA 1.010 46.072 45.100 -0.063 0.000 0.769 68 G HN 0.428 nan 8.290 nan 0.000 0.547 69 R N -0.455 120.018 120.500 -0.045 0.000 2.075 69 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 69 R C 2.084 178.548 176.300 0.273 0.000 1.126 69 R CA 0.766 56.942 56.100 0.125 0.000 0.963 69 R CB -0.915 29.513 30.300 0.215 0.000 0.858 69 R HN 0.673 nan 8.270 nan 0.000 0.435 70 W N 0.829 122.175 121.300 0.076 0.000 2.335 70 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 70 W C 1.720 178.238 176.519 -0.003 0.000 1.213 70 W CA 1.443 58.792 57.345 0.007 0.000 1.274 70 W CB -0.173 29.229 29.460 -0.095 0.000 1.148 70 W HN 0.200 nan 8.180 nan 0.000 0.498 71 A N 1.086 123.836 122.820 -0.117 0.000 1.917 71 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 71 A C 2.090 179.592 177.584 -0.136 0.000 1.182 71 A CA 2.856 54.783 52.037 -0.182 0.000 0.633 71 A CB -1.349 17.613 19.000 -0.062 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.448 72 A N -0.376 122.419 122.820 -0.041 0.000 1.873 72 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 72 A C 2.107 179.725 177.584 0.057 0.000 1.186 72 A CA 1.756 53.806 52.037 0.022 0.000 0.616 72 A CB -0.426 18.603 19.000 0.047 0.000 0.823 72 A HN 0.548 nan 8.150 nan 0.000 0.442 73 K N -0.146 120.280 120.400 0.044 0.000 2.032 73 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 73 K C 2.001 178.661 176.600 0.099 0.000 1.048 73 K CA 1.650 58.025 56.287 0.146 0.000 0.927 73 K CB -0.208 32.417 32.500 0.209 0.000 0.712 73 K HN 0.594 nan 8.250 nan 0.000 0.441 74 E N 0.478 120.523 120.200 -0.257 0.000 2.077 74 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 74 E C 2.136 178.701 176.600 -0.059 0.000 0.989 74 E CA 1.088 57.335 56.400 -0.255 0.000 0.800 74 E CB -0.132 29.250 29.700 -0.531 0.000 0.746 74 E HN 0.340 nan 8.360 nan 0.000 0.452 75 A N 1.246 124.050 122.820 -0.026 0.000 1.902 75 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 75 A C 1.994 179.633 177.584 0.091 0.000 1.181 75 A CA 1.182 53.236 52.037 0.027 0.000 0.623 75 A CB -0.821 18.202 19.000 0.037 0.000 0.818 75 A HN 0.366 nan 8.150 nan 0.000 0.443 76 F N 0.650 120.621 119.950 0.034 0.000 2.095 76 F HA -0.207 4.319 4.527 -0.000 0.000 0.298 76 F C 1.936 177.822 175.800 0.144 0.000 1.104 76 F CA 1.760 59.806 58.000 0.077 0.000 1.232 76 F CB -0.085 38.960 39.000 0.075 0.000 0.987 76 F HN 0.139 nan 8.300 nan 0.000 0.475 77 I N 1.155 121.681 120.570 -0.074 0.000 2.208 77 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 77 I C 2.247 178.268 176.117 -0.160 0.000 1.097 77 I CA 1.584 62.794 61.300 -0.150 0.000 1.363 77 I CB -1.313 36.725 38.000 0.063 0.000 1.051 77 I HN 0.289 nan 8.210 nan 0.000 0.413 78 K N 0.492 120.842 120.400 -0.083 0.000 2.057 78 K HA -0.093 4.226 4.320 -0.000 0.000 0.206 78 K C 2.182 178.749 176.600 -0.056 0.000 1.050 78 K CA 1.469 57.720 56.287 -0.060 0.000 0.935 78 K CB -0.140 32.346 32.500 -0.024 0.000 0.715 78 K HN 0.283 nan 8.250 nan 0.000 0.439 79 A N 0.972 123.758 122.820 -0.058 0.000 1.898 79 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 79 A C 1.866 179.437 177.584 -0.021 0.000 1.181 79 A CA 1.036 53.062 52.037 -0.019 0.000 0.620 79 A CB -0.735 18.276 19.000 0.019 0.000 0.819 79 A HN 0.529 nan 8.150 nan 0.000 0.442 80 W N 1.613 122.671 121.300 -0.404 0.000 2.354 80 W HA -0.146 4.514 4.660 -0.000 0.000 0.315 80 W C 2.355 178.713 176.519 -0.268 0.000 1.206 80 W CA 1.541 58.638 57.345 -0.414 0.000 1.290 80 W CB -1.013 28.054 29.460 -0.656 0.000 1.152 80 W HN 0.320 nan 8.180 nan 0.000 0.489 81 S N 0.416 116.014 115.700 -0.170 0.000 2.374 81 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 81 S C 1.746 176.304 174.600 -0.071 0.000 1.037 81 S CA 1.670 59.739 58.200 -0.219 0.000 1.024 81 S CB -0.503 62.581 63.200 -0.193 0.000 0.861 81 S HN 0.322 nan 8.310 nan 0.000 0.456 82 Q N 0.745 120.544 119.800 -0.002 0.000 2.124 82 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 82 Q C 2.408 178.467 176.000 0.098 0.000 0.977 82 Q CA 1.303 57.152 55.803 0.078 0.000 0.850 82 Q CB -0.629 28.148 28.738 0.066 0.000 0.901 82 Q HN 0.601 nan 8.270 nan 0.000 0.429 83 A N 1.156 123.998 122.820 0.037 0.000 2.121 83 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 83 A C 1.696 179.291 177.584 0.019 0.000 1.154 83 A CA 0.771 52.794 52.037 -0.023 0.000 0.679 83 A CB -0.496 18.265 19.000 -0.398 0.000 0.795 83 A HN 0.462 nan 8.150 nan 0.000 0.458 84 I N -4.864 115.718 120.570 0.020 0.000 3.637 84 I HA 0.368 4.537 4.170 -0.000 0.000 0.342 84 I C 0.071 176.210 176.117 0.037 0.000 1.545 84 I CA -1.017 60.295 61.300 0.019 0.000 1.126 84 I CB -0.308 37.662 38.000 -0.050 0.000 1.375 84 I HN 0.136 nan 8.210 nan 0.000 0.467 85 Y N 3.013 123.301 120.300 -0.020 0.000 2.805 85 Y HA 0.254 4.804 4.550 -0.000 0.000 0.331 85 Y C 1.550 177.441 175.900 -0.014 0.000 1.241 85 Y CA 1.685 59.774 58.100 -0.018 0.000 1.546 85 Y CB 0.458 38.920 38.460 0.004 0.000 1.248 85 Y HN 0.642 nan 8.280 nan 0.000 0.559 86 G N 3.652 112.177 108.800 -0.459 0.000 2.176 86 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 86 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 86 G C 0.004 174.817 174.900 -0.145 0.000 0.979 86 G CA 0.277 45.200 45.100 -0.294 0.000 0.641 86 G HN 0.594 nan 8.290 nan 0.000 0.530 87 K N 1.081 121.409 120.400 -0.120 0.000 2.259 87 K HA 0.604 4.923 4.320 -0.000 0.000 0.249 87 K C -2.308 174.219 176.600 -0.123 0.000 0.942 87 K CA -1.964 54.268 56.287 -0.090 0.000 0.816 87 K CB 2.092 34.562 32.500 -0.050 0.000 1.155 87 K HN 0.032 nan 8.250 nan 0.000 0.428 88 P HA 0.146 nan 4.420 nan 0.000 0.272 88 P C -2.576 174.628 177.300 -0.161 0.000 1.223 88 P CA -1.203 61.823 63.100 -0.122 0.000 0.784 88 P CB -0.459 31.186 31.700 -0.091 0.000 0.923 89 P HA -0.042 nan 4.420 nan 0.000 0.264 89 P C 1.138 178.288 177.300 -0.250 0.000 1.183 89 P CA 0.069 63.008 63.100 -0.268 0.000 0.763 89 P CB 0.221 31.785 31.700 -0.227 0.000 0.807 90 V N 3.738 123.443 119.914 -0.348 0.000 2.261 90 V HA -0.151 3.968 4.120 -0.000 0.000 0.246 90 V C 1.257 177.256 176.094 -0.158 0.000 1.047 90 V CA 1.541 63.714 62.300 -0.211 0.000 1.015 90 V CB -0.637 31.097 31.823 -0.149 0.000 0.642 90 V HN 0.444 nan 8.190 nan 0.000 0.446 91 I N 0.088 120.515 120.570 -0.239 0.000 2.404 91 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 91 I C 0.121 176.143 176.117 -0.157 0.000 0.992 91 I CA -0.581 60.634 61.300 -0.141 0.000 1.149 91 I CB 1.445 39.389 38.000 -0.094 0.000 1.315 91 I HN 0.083 nan 8.210 nan 0.000 0.446 92 E N 7.055 127.196 120.200 -0.099 0.000 2.529 92 E HA -0.054 4.296 4.350 -0.000 0.000 0.259 92 E C -1.616 174.943 176.600 -0.070 0.000 0.966 92 E CA -0.924 55.429 56.400 -0.079 0.000 0.937 92 E CB 0.618 30.290 29.700 -0.047 0.000 0.923 92 E HN 0.345 nan 8.360 nan 0.000 0.468 93 P HA -0.153 nan 4.420 nan 0.000 0.216 93 P C 0.496 177.828 177.300 0.053 0.000 1.150 93 P CA 1.160 64.257 63.100 -0.006 0.000 0.843 93 P CB 0.326 32.032 31.700 0.009 0.000 0.787 94 D N -2.025 118.395 120.400 0.034 0.000 2.349 94 D HA 0.028 4.667 4.640 -0.000 0.000 0.224 94 D C 1.176 177.500 176.300 0.041 0.000 1.029 94 D CA 0.525 54.556 54.000 0.052 0.000 0.879 94 D CB -0.006 40.809 40.800 0.026 0.000 0.906 94 D HN 0.096 nan 8.370 nan 0.000 0.528 95 L N -0.039 121.191 121.223 0.011 0.000 2.731 95 L HA 0.143 4.483 4.340 -0.000 0.000 0.240 95 L C 0.214 177.070 176.870 -0.024 0.000 1.120 95 L CA 0.122 54.962 54.840 0.000 0.000 0.913 95 L CB 0.477 42.530 42.059 -0.011 0.000 1.213 95 L HN -0.271 nan 8.230 nan 0.000 0.515 96 V N 1.653 121.522 119.914 -0.074 0.000 2.599 96 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 96 V C 0.714 176.705 176.094 -0.171 0.000 1.034 96 V CA -0.066 62.113 62.300 -0.202 0.000 1.115 96 V CB 0.353 31.886 31.823 -0.484 0.000 0.934 96 V HN 0.347 nan 8.190 nan 0.000 0.485 97 N N 4.197 122.831 118.700 -0.109 0.000 2.482 97 N HA 0.196 4.936 4.740 -0.000 0.000 0.242 97 N C 0.423 175.919 175.510 -0.022 0.000 1.100 97 N CA -0.142 52.903 53.050 -0.009 0.000 0.946 97 N CB 0.286 38.788 38.487 0.023 0.000 1.227 97 N HN 0.497 nan 8.380 nan 0.000 0.508 98 F N 1.906 121.926 119.950 0.117 0.000 2.451 98 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 98 F C 2.223 178.083 175.800 0.100 0.000 1.101 98 F CA 0.703 58.789 58.000 0.144 0.000 1.436 98 F CB -0.080 39.048 39.000 0.213 0.000 1.074 98 F HN 0.629 nan 8.300 nan 0.000 0.553 99 A N -0.258 122.696 122.820 0.224 0.000 2.172 99 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 99 A C 1.910 179.561 177.584 0.112 0.000 1.154 99 A CA 1.082 53.217 52.037 0.163 0.000 0.701 99 A CB -0.636 18.447 19.000 0.139 0.000 0.789 99 A HN 0.438 nan 8.150 nan 0.000 0.465 100 E N -0.716 119.534 120.200 0.082 0.000 2.481 100 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 100 E C -0.360 176.240 176.600 0.001 0.000 1.047 100 E CA 0.162 56.583 56.400 0.035 0.000 0.867 100 E CB 0.067 29.780 29.700 0.021 0.000 0.858 100 E HN 0.629 nan 8.360 nan 0.000 0.513 101 I N 2.116 122.709 120.570 0.039 0.000 2.479 101 I HA 0.120 4.290 4.170 -0.000 0.000 0.279 101 I C -0.181 175.951 176.117 0.026 0.000 1.102 101 I CA -0.293 60.987 61.300 -0.034 0.000 1.196 101 I CB 0.642 38.680 38.000 0.063 0.000 1.427 101 I HN -0.055 nan 8.210 nan 0.000 0.503 102 E N 4.817 125.009 120.200 -0.012 0.000 2.227 102 E HA 0.339 4.689 4.350 -0.000 0.000 0.282 102 E C -0.887 175.724 176.600 0.018 0.000 1.015 102 E CA -0.654 55.772 56.400 0.042 0.000 0.823 102 E CB 1.489 31.209 29.700 0.033 0.000 1.081 102 E HN 0.244 nan 8.360 nan 0.000 0.396 103 V N 6.318 126.272 119.914 0.067 0.000 2.389 103 V HA 0.116 4.236 4.120 -0.000 0.000 0.264 103 V C -0.096 176.013 176.094 0.025 0.000 1.049 103 V CA -0.415 61.911 62.300 0.043 0.000 0.932 103 V CB 0.495 32.359 31.823 0.069 0.000 1.011 103 V HN 0.560 nan 8.190 nan 0.000 0.475 104 L N 10.032 131.250 121.223 -0.008 0.000 2.262 104 L HA 0.655 4.995 4.340 -0.000 0.000 0.288 104 L C -2.229 174.611 176.870 -0.050 0.000 1.035 104 L CA -1.619 53.201 54.840 -0.034 0.000 0.820 104 L CB 1.475 43.516 42.059 -0.029 0.000 1.204 104 L HN 0.385 nan 8.230 nan 0.000 0.424 105 P HA 0.301 nan 4.420 nan 0.000 0.286 105 P C -1.285 175.963 177.300 -0.086 0.000 1.261 105 P CA -0.447 62.592 63.100 -0.103 0.000 0.821 105 P CB 1.234 32.794 31.700 -0.234 0.000 1.013 106 D N 1.611 122.006 120.400 -0.007 0.000 2.440 106 D HA 0.076 4.716 4.640 -0.000 0.000 0.269 106 D C 1.336 177.579 176.300 -0.096 0.000 1.249 106 D CA -0.529 53.477 54.000 0.008 0.000 1.055 106 D CB 0.349 41.244 40.800 0.160 0.000 1.104 106 D HN 0.300 nan 8.370 nan 0.000 0.561 107 R N -0.800 119.526 120.500 -0.291 0.000 2.127 107 R HA -0.095 4.244 4.340 -0.000 0.000 0.238 107 R C 0.918 176.821 176.300 -0.661 0.000 1.134 107 R CA 1.314 57.005 56.100 -0.681 0.000 0.975 107 R CB -0.147 29.397 30.300 -1.259 0.000 0.865 107 R HN 0.614 nan 8.270 nan 0.000 0.447 108 W N -0.396 120.911 121.300 0.012 0.000 3.239 108 W HA 0.368 5.027 4.660 -0.000 0.000 0.368 108 W C 0.724 177.261 176.519 0.029 0.000 1.154 108 W CA 0.293 57.650 57.345 0.020 0.000 1.860 108 W CB 0.616 30.084 29.460 0.012 0.000 1.094 108 W HN 0.503 nan 8.180 nan 0.000 0.643 109 G N 1.453 110.349 108.800 0.159 0.000 2.176 109 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 109 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 109 G C 0.317 175.290 174.900 0.121 0.000 0.979 109 G CA -0.389 44.793 45.100 0.137 0.000 0.641 109 G HN 0.095 nan 8.290 nan 0.000 0.530 110 R N 0.104 120.688 120.500 0.139 0.000 2.623 110 R HA 0.494 4.833 4.340 -0.000 0.000 0.271 110 R C 0.805 177.144 176.300 0.065 0.000 1.043 110 R CA 0.539 56.699 56.100 0.098 0.000 1.083 110 R CB 0.880 31.246 30.300 0.111 0.000 0.974 110 R HN 0.889 nan 8.270 nan 0.000 0.436 111 V N -0.989 118.952 119.914 0.045 0.000 2.715 111 V HA 0.972 5.092 4.120 -0.000 0.000 0.310 111 V C -0.315 175.790 176.094 0.018 0.000 1.054 111 V CA -1.073 61.243 62.300 0.027 0.000 0.928 111 V CB 1.942 33.782 31.823 0.028 0.000 1.007 111 V HN 0.798 nan 8.190 nan 0.000 0.437 112 A N 3.966 126.789 122.820 0.004 0.000 2.515 112 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 112 A C -0.944 176.623 177.584 -0.029 0.000 1.059 112 A CA -0.843 51.190 52.037 -0.008 0.000 0.698 112 A CB 1.573 20.569 19.000 -0.007 0.000 1.289 112 A HN 1.024 nan 8.150 nan 0.000 0.404 113 L N 1.448 122.638 121.223 -0.055 0.000 2.331 113 L HA 0.449 4.788 4.340 -0.000 0.000 0.278 113 L C 0.501 177.293 176.870 -0.129 0.000 1.106 113 L CA 0.048 54.818 54.840 -0.118 0.000 0.824 113 L CB 1.091 43.030 42.059 -0.201 0.000 1.142 113 L HN 0.834 nan 8.230 nan 0.000 0.443 114 Q N 3.906 123.629 119.800 -0.129 0.000 2.394 114 Q HA 0.367 4.707 4.340 -0.000 0.000 0.261 114 Q C -1.573 174.343 176.000 -0.139 0.000 1.023 114 Q CA -0.828 54.910 55.803 -0.109 0.000 0.720 114 Q CB 1.151 29.854 28.738 -0.059 0.000 1.241 114 Q HN 0.397 nan 8.270 nan 0.000 0.483 115 L N 4.393 125.508 121.223 -0.181 0.000 2.326 115 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 115 L C 0.130 176.936 176.870 -0.107 0.000 1.092 115 L CA 0.265 54.987 54.840 -0.196 0.000 0.810 115 L CB 0.872 42.776 42.059 -0.258 0.000 1.153 115 L HN 0.712 nan 8.230 nan 0.000 0.439 116 K N 0.594 120.951 120.400 -0.071 0.000 2.409 116 K HA 0.824 5.144 4.320 -0.000 0.000 0.252 116 K C 0.480 177.070 176.600 -0.017 0.000 1.036 116 K CA -0.490 55.776 56.287 -0.036 0.000 0.871 116 K CB 0.899 33.390 32.500 -0.016 0.000 1.374 116 K HN 0.523 nan 8.250 nan 0.000 0.459 117 G N 1.278 110.075 108.800 -0.006 0.000 2.672 117 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.324 117 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.324 117 G C 0.944 175.851 174.900 0.012 0.000 1.286 117 G CA 1.173 46.277 45.100 0.006 0.000 1.004 117 G HN 0.985 nan 8.290 nan 0.000 0.548 118 E N -0.370 119.845 120.200 0.026 0.000 2.058 118 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 118 E C 2.765 179.409 176.600 0.074 0.000 0.997 118 E CA 2.183 58.611 56.400 0.046 0.000 0.801 118 E CB -0.267 29.461 29.700 0.048 0.000 0.746 118 E HN 0.396 nan 8.360 nan 0.000 0.450 119 V N 1.338 121.298 119.914 0.077 0.000 2.287 119 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 119 V C 2.520 178.592 176.094 -0.036 0.000 1.053 119 V CA 1.970 64.337 62.300 0.111 0.000 1.027 119 V CB -0.906 30.992 31.823 0.124 0.000 0.646 119 V HN 0.517 nan 8.190 nan 0.000 0.447 120 A N -0.220 122.563 122.820 -0.060 0.000 1.908 120 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 120 A C 2.409 179.949 177.584 -0.073 0.000 1.181 120 A CA 2.260 54.237 52.037 -0.100 0.000 0.627 120 A CB -0.782 18.173 19.000 -0.075 0.000 0.818 120 A HN 0.587 nan 8.150 nan 0.000 0.445 121 A N -0.281 122.527 122.820 -0.021 0.000 1.855 121 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 121 A C 2.087 179.686 177.584 0.025 0.000 1.191 121 A CA 1.641 53.679 52.037 0.002 0.000 0.613 121 A CB -0.351 18.660 19.000 0.019 0.000 0.829 121 A HN 0.389 nan 8.150 nan 0.000 0.442 122 K N -0.659 119.788 120.400 0.079 0.000 2.217 122 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 122 K C 1.852 178.567 176.600 0.192 0.000 1.051 122 K CA 0.932 57.330 56.287 0.185 0.000 0.952 122 K CB -0.493 32.196 32.500 0.316 0.000 0.736 122 K HN 0.437 nan 8.250 nan 0.000 0.453 123 L N 1.803 122.938 121.223 -0.147 0.000 2.027 123 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 123 L C 2.603 179.352 176.870 -0.202 0.000 1.074 123 L CA 1.775 56.294 54.840 -0.534 0.000 0.745 123 L CB -0.569 41.000 42.059 -0.817 0.000 0.898 123 L HN 0.056 nan 8.230 nan 0.000 0.433 124 Q N 0.453 120.179 119.800 -0.123 0.000 2.077 124 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 124 Q C 2.061 178.060 176.000 -0.001 0.000 0.989 124 Q CA 2.543 58.314 55.803 -0.052 0.000 0.853 124 Q CB -0.327 28.390 28.738 -0.035 0.000 0.907 124 Q HN 0.790 nan 8.270 nan 0.000 0.418 125 E N -1.237 118.980 120.200 0.029 0.000 2.318 125 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 125 E C 1.634 178.281 176.600 0.078 0.000 0.998 125 E CA 0.892 57.323 56.400 0.051 0.000 0.859 125 E CB -0.097 29.634 29.700 0.052 0.000 0.812 125 E HN 0.385 nan 8.360 nan 0.000 0.492 126 S N 1.614 117.388 115.700 0.122 0.000 2.388 126 S HA -0.047 4.422 4.470 -0.000 0.000 0.223 126 S C 2.028 176.690 174.600 0.105 0.000 1.034 126 S CA 0.816 59.109 58.200 0.154 0.000 0.963 126 S CB -0.513 62.884 63.200 0.328 0.000 0.827 126 S HN 0.583 nan 8.310 nan 0.000 0.481 127 I N -3.008 117.595 120.570 0.056 0.000 4.442 127 I HA 0.614 4.784 4.170 -0.000 0.000 0.331 127 I C 0.822 176.981 176.117 0.070 0.000 1.364 127 I CA -0.211 61.104 61.300 0.025 0.000 1.207 127 I CB 0.420 38.304 38.000 -0.193 0.000 1.298 127 I HN 0.455 nan 8.210 nan 0.000 0.463 128 G N 1.933 110.755 108.800 0.037 0.000 2.632 128 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.224 128 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.224 128 G C -1.011 173.901 174.900 0.021 0.000 1.341 128 G CA -0.117 45.008 45.100 0.042 0.000 0.880 128 G HN 0.361 nan 8.290 nan 0.000 0.566 129 D N 0.557 120.975 120.400 0.030 0.000 2.455 129 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 129 D C 1.020 177.346 176.300 0.043 0.000 1.138 129 D CA 1.037 55.048 54.000 0.018 0.000 0.877 129 D CB 1.331 42.144 40.800 0.020 0.000 1.187 129 D HN 1.325 nan 8.370 nan 0.000 0.451 130 V N -0.775 119.150 119.914 0.020 0.000 3.074 130 V HA 0.631 4.751 4.120 -0.000 0.000 0.314 130 V C -0.535 175.578 176.094 0.032 0.000 1.117 130 V CA -0.959 61.369 62.300 0.047 0.000 1.014 130 V CB 2.373 34.209 31.823 0.021 0.000 1.057 130 V HN 0.474 nan 8.190 nan 0.000 0.438 131 E N 1.519 121.750 120.200 0.050 0.000 2.199 131 E HA 0.677 5.027 4.350 -0.000 0.000 0.265 131 E C -1.759 174.870 176.600 0.049 0.000 0.882 131 E CA -0.753 55.669 56.400 0.035 0.000 0.759 131 E CB 1.946 31.666 29.700 0.032 0.000 1.148 131 E HN 0.800 nan 8.360 nan 0.000 0.412 132 L N 2.764 124.008 121.223 0.036 0.000 2.334 132 L HA 0.807 5.147 4.340 -0.000 0.000 0.276 132 L C -0.519 176.375 176.870 0.038 0.000 1.014 132 L CA -0.821 54.050 54.840 0.053 0.000 0.815 132 L CB 1.986 44.074 42.059 0.047 0.000 1.268 132 L HN 0.602 nan 8.230 nan 0.000 0.428 133 A N 2.938 125.787 122.820 0.050 0.000 2.371 133 A HA 0.850 5.170 4.320 -0.000 0.000 0.311 133 A C -1.511 176.100 177.584 0.045 0.000 1.068 133 A CA -0.417 51.642 52.037 0.038 0.000 0.744 133 A CB 1.741 20.761 19.000 0.034 0.000 1.239 133 A HN 0.533 nan 8.150 nan 0.000 0.435 134 L N 1.397 122.641 121.223 0.035 0.000 2.354 134 L HA 0.902 5.242 4.340 -0.000 0.000 0.264 134 L C -0.261 176.626 176.870 0.029 0.000 1.008 134 L CA 0.078 54.941 54.840 0.038 0.000 0.819 134 L CB 2.279 44.357 42.059 0.033 0.000 1.339 134 L HN 0.741 nan 8.230 nan 0.000 0.420 135 S N 3.158 118.874 115.700 0.027 0.000 2.541 135 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 135 S C -1.380 173.229 174.600 0.015 0.000 1.133 135 S CA -0.527 57.683 58.200 0.018 0.000 0.876 135 S CB 1.020 64.228 63.200 0.013 0.000 1.105 135 S HN 0.528 nan 8.310 nan 0.000 0.470 136 I N 2.195 122.769 120.570 0.007 0.000 2.647 136 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 136 I C -0.413 175.686 176.117 -0.030 0.000 1.078 136 I CA -0.541 60.760 61.300 0.002 0.000 1.048 136 I CB 2.284 40.289 38.000 0.008 0.000 1.239 136 I HN 0.526 nan 8.210 nan 0.000 0.421 137 S N 3.274 118.956 115.700 -0.029 0.000 2.541 137 S HA 0.740 5.210 4.470 -0.000 0.000 0.271 137 S C -1.569 173.017 174.600 -0.025 0.000 1.133 137 S CA -0.541 57.604 58.200 -0.092 0.000 0.876 137 S CB 1.178 64.348 63.200 -0.050 0.000 1.105 137 S HN 0.780 nan 8.310 nan 0.000 0.470 138 H N 0.386 119.469 119.070 0.023 0.000 2.930 138 H HA 0.889 5.444 4.556 -0.000 0.000 0.371 138 H C -1.512 173.841 175.328 0.041 0.000 1.169 138 H CA -0.709 55.357 56.048 0.030 0.000 1.157 138 H CB 1.620 31.382 29.762 0.001 0.000 1.789 138 H HN 0.426 nan 8.280 nan 0.000 0.547 139 D N 0.371 120.899 120.400 0.214 0.000 2.663 139 D HA 0.435 5.074 4.640 -0.000 0.000 0.233 139 D C 0.893 177.290 176.300 0.161 0.000 1.240 139 D CA 0.936 55.033 54.000 0.162 0.000 0.774 139 D CB 1.994 42.852 40.800 0.097 0.000 1.443 139 D HN 1.088 nan 8.370 nan 0.000 0.441 140 G N 2.070 110.945 108.800 0.124 0.000 2.611 140 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.301 140 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.301 140 G C 0.341 175.294 174.900 0.090 0.000 1.233 140 G CA 0.660 45.832 45.100 0.120 0.000 0.993 140 G HN 0.589 nan 8.290 nan 0.000 0.553 141 D N 0.460 120.924 120.400 0.108 0.000 2.342 141 D HA 0.358 4.997 4.640 -0.000 0.000 0.221 141 D C -0.159 175.933 176.300 -0.347 0.000 1.101 141 D CA 0.541 54.467 54.000 -0.123 0.000 0.837 141 D CB 0.143 40.862 40.800 -0.135 0.000 0.938 141 D HN 0.312 nan 8.370 nan 0.000 0.508 142 Y N 0.014 120.356 120.300 0.070 0.000 2.477 142 Y HA 0.593 5.142 4.550 -0.000 0.000 0.347 142 Y C -0.010 175.933 175.900 0.072 0.000 0.981 142 Y CA -1.282 56.867 58.100 0.082 0.000 1.033 142 Y CB 1.864 40.385 38.460 0.100 0.000 1.245 142 Y HN -0.213 nan 8.280 nan 0.000 0.455 143 A N 1.282 124.211 122.820 0.181 0.000 2.356 143 A HA 0.855 5.174 4.320 -0.000 0.000 0.323 143 A C -0.640 177.024 177.584 0.132 0.000 1.119 143 A CA -0.638 51.486 52.037 0.144 0.000 0.790 143 A CB 1.776 20.799 19.000 0.039 0.000 1.273 143 A HN 0.619 nan 8.150 nan 0.000 0.452 144 T N -0.623 113.988 114.554 0.094 0.000 2.883 144 T HA 0.748 5.098 4.350 -0.000 0.000 0.301 144 T C -0.994 173.725 174.700 0.032 0.000 1.158 144 T CA 0.322 62.457 62.100 0.059 0.000 1.007 144 T CB 1.490 70.391 68.868 0.056 0.000 1.186 144 T HN 2.045 nan 8.240 nan 0.000 0.499 145 A N 2.524 125.356 122.820 0.019 0.000 2.587 145 A HA 0.890 5.209 4.320 -0.000 0.000 0.293 145 A C -1.978 175.617 177.584 0.019 0.000 1.087 145 A CA -0.641 51.406 52.037 0.016 0.000 0.692 145 A CB 1.653 20.658 19.000 0.010 0.000 1.291 145 A HN 0.864 nan 8.150 nan 0.000 0.407 146 L N 0.424 121.662 121.223 0.026 0.000 2.422 146 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 146 L C -1.082 175.816 176.870 0.047 0.000 0.984 146 L CA -0.320 54.539 54.840 0.032 0.000 0.819 146 L CB 2.050 44.124 42.059 0.025 0.000 1.330 146 L HN 1.011 nan 8.230 nan 0.000 0.410 147 C N 4.933 124.269 119.300 0.061 0.000 2.441 147 C HA 0.741 5.200 4.460 -0.000 0.000 0.318 147 C C -0.965 174.071 174.990 0.078 0.000 1.222 147 C CA -0.786 58.284 59.018 0.087 0.000 1.474 147 C CB 0.887 28.712 27.740 0.142 0.000 2.125 147 C HN 0.776 nan 8.230 nan 0.000 0.479 148 L N 6.609 127.878 121.223 0.076 0.000 2.313 148 L HA 0.762 5.102 4.340 -0.000 0.000 0.283 148 L C -1.035 175.891 176.870 0.092 0.000 1.013 148 L CA -0.235 54.648 54.840 0.073 0.000 0.816 148 L CB 1.348 43.440 42.059 0.054 0.000 1.236 148 L HN 0.818 nan 8.230 nan 0.000 0.419 149 L N 5.737 127.024 121.223 0.108 0.000 2.349 149 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 149 L C -0.884 176.094 176.870 0.181 0.000 0.996 149 L CA -0.476 54.443 54.840 0.131 0.000 0.825 149 L CB 0.854 42.979 42.059 0.111 0.000 1.243 149 L HN 0.691 nan 8.230 nan 0.000 0.412 150 R N 4.943 125.545 120.500 0.169 0.000 2.514 150 R HA 0.577 4.916 4.340 -0.000 0.000 0.301 150 R C -1.620 174.829 176.300 0.249 0.000 0.962 150 R CA -0.623 55.581 56.100 0.173 0.000 0.882 150 R CB 2.034 32.380 30.300 0.076 0.000 1.143 150 R HN 0.643 nan 8.270 nan 0.000 0.452 151 Y N -1.515 118.793 120.300 0.013 0.000 2.670 151 Y HA 0.341 4.890 4.550 -0.000 0.000 0.334 151 Y C -1.233 174.674 175.900 0.012 0.000 1.185 151 Y CA -1.501 56.605 58.100 0.011 0.000 1.053 151 Y CB 1.299 39.768 38.460 0.016 0.000 1.298 151 Y HN 0.201 nan 8.280 nan 0.000 0.459 152 Q N 2.652 122.446 119.800 -0.010 0.000 2.267 152 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 152 Q C -0.352 175.595 176.000 -0.088 0.000 0.923 152 Q CA -0.430 55.319 55.803 -0.089 0.000 0.925 152 Q CB 1.841 30.579 28.738 0.001 0.000 1.195 152 Q HN 0.775 nan 8.270 nan 0.000 0.417 153 R N 0.000 120.402 120.500 -0.163 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 153 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535