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 1uty_1_B DATA FIRST_RESID 8 DATA SEQUENCE FTKNIFVLDV TAKTLCGAIA KLSSQPYCQI KIGRVVAFKP VKNPEPKGYV DATA SEQUENCE LNVPGPGAYR IQDGQDIISL MLTPHGVEAT TERWEEWKFE GVSVTPMATR DATA SEQUENCE VQYNGVMVDA EIKYCKGMGI VQPYMRNDFD RNEMPDLPGV MRSNYDIREL DATA SEQUENCE RQK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.792 175.800 -0.014 0.000 0.967 8 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 8 F CB 0.000 39.001 39.000 0.001 0.000 1.145 9 T N 3.469 118.019 114.554 -0.007 0.000 2.817 9 T HA 0.525 4.875 4.350 -0.000 0.000 0.293 9 T C -0.525 174.175 174.700 -0.000 0.000 0.964 9 T CA -0.402 61.688 62.100 -0.017 0.000 1.085 9 T CB 0.775 69.635 68.868 -0.012 0.000 0.921 9 T HN 0.559 nan 8.240 nan 0.000 0.502 10 K N 3.913 124.297 120.400 -0.027 0.000 2.244 10 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 10 K C -0.465 176.106 176.600 -0.049 0.000 0.951 10 K CA -0.726 55.561 56.287 -0.000 0.000 0.826 10 K CB 1.481 33.940 32.500 -0.069 0.000 1.108 10 K HN 0.493 nan 8.250 nan 0.000 0.433 11 N N 3.283 121.992 118.700 0.015 0.000 2.417 11 N HA 0.385 5.125 4.740 -0.000 0.000 0.274 11 N C -0.678 174.713 175.510 -0.198 0.000 0.987 11 N CA -0.529 52.416 53.050 -0.175 0.000 0.912 11 N CB 1.496 39.906 38.487 -0.128 0.000 1.177 11 N HN 0.347 nan 8.380 nan 0.000 0.490 12 I N 2.500 122.826 120.570 -0.406 0.000 2.378 12 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 12 I C -0.723 175.110 176.117 -0.474 0.000 0.992 12 I CA -0.468 60.688 61.300 -0.240 0.000 1.154 12 I CB 0.814 38.729 38.000 -0.142 0.000 1.315 12 I HN 0.304 nan 8.210 nan 0.000 0.448 13 F N 6.014 125.993 119.950 0.049 0.000 2.308 13 F HA 0.401 4.928 4.527 -0.000 0.000 0.370 13 F C 0.069 175.975 175.800 0.177 0.000 1.100 13 F CA -0.931 57.105 58.000 0.059 0.000 1.108 13 F CB 0.885 39.786 39.000 -0.165 0.000 1.293 13 F HN 0.033 nan 8.300 nan 0.000 0.478 14 V N 5.104 125.174 119.914 0.260 0.000 2.470 14 V HA 0.089 4.209 4.120 -0.000 0.000 0.276 14 V C -0.121 176.121 176.094 0.248 0.000 1.040 14 V CA -0.349 62.063 62.300 0.186 0.000 1.008 14 V CB 1.064 32.941 31.823 0.091 0.000 0.990 14 V HN 0.463 nan 8.190 nan 0.000 0.477 15 L N 5.243 126.575 121.223 0.181 0.000 2.276 15 L HA 0.603 4.943 4.340 -0.000 0.000 0.286 15 L C -0.403 176.465 176.870 -0.003 0.000 1.024 15 L CA 0.221 55.087 54.840 0.042 0.000 0.826 15 L CB 1.177 43.266 42.059 0.050 0.000 1.211 15 L HN 0.719 nan 8.230 nan 0.000 0.422 16 D N 3.528 123.915 120.400 -0.021 0.000 2.443 16 D HA 0.155 4.795 4.640 -0.000 0.000 0.281 16 D C 0.852 177.139 176.300 -0.023 0.000 1.210 16 D CA -0.275 53.716 54.000 -0.016 0.000 0.875 16 D CB 0.792 41.591 40.800 -0.001 0.000 1.125 16 D HN 0.276 nan 8.370 nan 0.000 0.503 17 V N 1.456 121.351 119.914 -0.032 0.000 2.380 17 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 17 V C 2.295 178.378 176.094 -0.019 0.000 1.063 17 V CA 2.025 64.303 62.300 -0.036 0.000 1.055 17 V CB -0.524 31.279 31.823 -0.033 0.000 0.657 17 V HN 0.517 nan 8.190 nan 0.000 0.455 18 T N -1.084 113.464 114.554 -0.009 0.000 3.085 18 T HA 0.200 4.550 4.350 -0.000 0.000 0.263 18 T C 1.271 175.969 174.700 -0.003 0.000 1.127 18 T CA 0.870 62.968 62.100 -0.003 0.000 1.103 18 T CB -0.327 68.543 68.868 0.003 0.000 0.921 18 T HN 0.888 nan 8.240 nan 0.000 0.510 19 A N 0.658 123.477 122.820 -0.003 0.000 2.860 19 A HA -0.244 4.076 4.320 -0.000 0.000 0.267 19 A C 1.441 179.024 177.584 -0.001 0.000 1.421 19 A CA 1.601 53.638 52.037 0.000 0.000 0.831 19 A CB -2.213 16.787 19.000 -0.000 0.000 1.041 19 A HN 0.549 nan 8.150 nan 0.000 0.623 20 K N -0.298 120.101 120.400 -0.002 0.000 2.305 20 K HA 0.016 4.336 4.320 -0.000 0.000 0.199 20 K C 1.259 177.848 176.600 -0.017 0.000 1.047 20 K CA 1.152 57.432 56.287 -0.012 0.000 0.976 20 K CB 0.023 32.519 32.500 -0.006 0.000 0.765 20 K HN 0.931 nan 8.250 nan 0.000 0.474 21 T N -1.560 112.996 114.554 0.004 0.000 2.902 21 T HA 0.104 4.454 4.350 -0.000 0.000 0.280 21 T C 1.101 175.809 174.700 0.013 0.000 0.992 21 T CA -0.777 61.330 62.100 0.012 0.000 1.015 21 T CB 1.257 70.150 68.868 0.042 0.000 1.044 21 T HN -0.063 nan 8.240 nan 0.000 0.520 22 L N 1.157 122.392 121.223 0.019 0.000 2.079 22 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 22 L C 2.603 179.496 176.870 0.037 0.000 1.081 22 L CA 1.645 56.501 54.840 0.027 0.000 0.752 22 L CB -1.082 40.994 42.059 0.028 0.000 0.896 22 L HN 0.983 nan 8.230 nan 0.000 0.433 23 C N -0.239 119.092 119.300 0.052 0.000 2.393 23 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 23 C C 2.804 177.830 174.990 0.059 0.000 1.215 23 C CA 0.973 60.033 59.018 0.070 0.000 1.743 23 C CB -1.949 25.839 27.740 0.080 0.000 2.044 23 C HN 0.766 nan 8.230 nan 0.000 0.464 24 G N -0.083 108.740 108.800 0.040 0.000 2.418 24 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 24 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 24 G C 1.856 176.770 174.900 0.023 0.000 1.158 24 G CA 1.097 46.212 45.100 0.025 0.000 0.771 24 G HN 0.654 nan 8.290 nan 0.000 0.545 25 A N 0.651 123.485 122.820 0.023 0.000 1.898 25 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 25 A C 2.379 179.982 177.584 0.030 0.000 1.181 25 A CA 1.085 53.135 52.037 0.022 0.000 0.620 25 A CB -0.330 18.683 19.000 0.020 0.000 0.819 25 A HN 0.366 nan 8.150 nan 0.000 0.442 26 I N -0.186 120.407 120.570 0.039 0.000 2.091 26 I HA -0.370 3.800 4.170 -0.000 0.000 0.239 26 I C 3.032 179.181 176.117 0.054 0.000 1.061 26 I CA 1.423 62.752 61.300 0.050 0.000 1.317 26 I CB -0.408 37.632 38.000 0.066 0.000 1.031 26 I HN 0.388 nan 8.210 nan 0.000 0.401 27 A N 0.781 123.636 122.820 0.058 0.000 1.877 27 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 27 A C 2.604 180.208 177.584 0.034 0.000 1.186 27 A CA 2.758 54.830 52.037 0.057 0.000 0.620 27 A CB -1.044 17.990 19.000 0.057 0.000 0.822 27 A HN 0.402 nan 8.150 nan 0.000 0.443 28 K N -0.194 120.219 120.400 0.021 0.000 2.057 28 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 28 K C 1.918 178.529 176.600 0.018 0.000 1.049 28 K CA 1.675 57.969 56.287 0.012 0.000 0.931 28 K CB -1.195 31.309 32.500 0.007 0.000 0.714 28 K HN 0.489 nan 8.250 nan 0.000 0.440 29 L N 0.346 121.582 121.223 0.023 0.000 2.291 29 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 29 L C 2.425 179.312 176.870 0.027 0.000 1.120 29 L CA 1.042 55.895 54.840 0.023 0.000 0.799 29 L CB 0.173 42.246 42.059 0.024 0.000 0.925 29 L HN 0.377 nan 8.230 nan 0.000 0.446 30 S N -1.292 114.428 115.700 0.034 0.000 2.597 30 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 30 S C 0.910 175.532 174.600 0.037 0.000 0.955 30 S CA 0.012 58.235 58.200 0.039 0.000 0.933 30 S CB -0.126 63.106 63.200 0.052 0.000 0.788 30 S HN 0.371 nan 8.310 nan 0.000 0.488 31 S N 1.522 117.238 115.700 0.028 0.000 3.614 31 S HA -0.117 4.353 4.470 -0.000 0.000 0.360 31 S C -0.361 174.255 174.600 0.028 0.000 1.023 31 S CA 0.749 58.962 58.200 0.022 0.000 1.114 31 S CB -0.861 62.351 63.200 0.020 0.000 0.907 31 S HN 0.632 nan 8.310 nan 0.000 0.470 32 Q N -0.648 119.173 119.800 0.034 0.000 2.387 32 Q HA 0.402 4.742 4.340 -0.000 0.000 0.273 32 Q C -1.865 174.142 176.000 0.011 0.000 1.089 32 Q CA -2.087 53.746 55.803 0.049 0.000 0.824 32 Q CB 1.478 30.272 28.738 0.093 0.000 1.367 32 Q HN 0.111 nan 8.270 nan 0.000 0.443 33 P HA -0.041 nan 4.420 nan 0.000 0.219 33 P C -0.324 176.785 177.300 -0.318 0.000 1.154 33 P CA 1.262 64.221 63.100 -0.236 0.000 0.826 33 P CB 0.347 31.811 31.700 -0.394 0.000 0.795 34 Y N -1.385 118.972 120.300 0.095 0.000 2.528 34 Y HA 0.450 5.000 4.550 -0.000 0.000 0.335 34 Y C 0.312 176.298 175.900 0.144 0.000 1.093 34 Y CA -1.107 57.078 58.100 0.142 0.000 1.134 34 Y CB 1.139 39.732 38.460 0.222 0.000 1.253 34 Y HN -0.169 nan 8.280 nan 0.000 0.478 35 C N 3.386 122.872 119.300 0.310 0.000 2.271 35 C HA 0.351 4.811 4.460 -0.000 0.000 0.323 35 C C -0.257 174.838 174.990 0.176 0.000 1.245 35 C CA -0.555 58.593 59.018 0.217 0.000 1.548 35 C CB -0.603 27.231 27.740 0.157 0.000 2.214 35 C HN 0.882 nan 8.230 nan 0.000 0.477 36 Q N 4.737 124.613 119.800 0.127 0.000 2.296 36 Q HA 0.441 4.781 4.340 -0.000 0.000 0.262 36 Q C -0.928 174.978 176.000 -0.158 0.000 0.981 36 Q CA 0.224 55.937 55.803 -0.150 0.000 0.905 36 Q CB 0.587 29.250 28.738 -0.124 0.000 1.186 36 Q HN 0.810 nan 8.270 nan 0.000 0.399 37 I N 4.680 125.088 120.570 -0.270 0.000 2.354 37 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 37 I C -0.316 175.576 176.117 -0.375 0.000 1.007 37 I CA -0.462 60.674 61.300 -0.274 0.000 1.167 37 I CB 1.406 39.344 38.000 -0.104 0.000 1.320 37 I HN 0.455 nan 8.210 nan 0.000 0.458 38 K N 7.499 127.643 120.400 -0.427 0.000 2.240 38 K HA 0.656 4.976 4.320 -0.000 0.000 0.271 38 K C -1.152 175.264 176.600 -0.308 0.000 1.018 38 K CA -0.430 55.664 56.287 -0.322 0.000 0.874 38 K CB 0.993 33.344 32.500 -0.248 0.000 1.098 38 K HN 0.516 nan 8.250 nan 0.000 0.458 39 I N 3.688 124.131 120.570 -0.212 0.000 2.433 39 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 39 I C 0.481 176.527 176.117 -0.117 0.000 1.001 39 I CA -0.277 60.923 61.300 -0.167 0.000 1.119 39 I CB 2.009 39.921 38.000 -0.146 0.000 1.289 39 I HN 0.924 nan 8.210 nan 0.000 0.438 40 G N 4.645 113.385 108.800 -0.099 0.000 2.455 40 G HA2 0.016 3.976 3.960 -0.000 0.000 0.223 40 G HA3 0.016 3.976 3.960 -0.000 0.000 0.223 40 G C 0.158 175.024 174.900 -0.058 0.000 1.226 40 G CA -0.205 44.854 45.100 -0.069 0.000 0.948 40 G HN 0.630 nan 8.290 nan 0.000 0.478 41 R N -0.529 119.946 120.500 -0.042 0.000 2.120 41 R HA 0.205 4.545 4.340 -0.000 0.000 0.234 41 R C 0.191 176.470 176.300 -0.034 0.000 1.123 41 R CA 1.814 57.895 56.100 -0.032 0.000 0.975 41 R CB -0.272 30.014 30.300 -0.022 0.000 0.866 41 R HN 0.343 nan 8.270 nan 0.000 0.446 42 V N 1.965 121.853 119.914 -0.044 0.000 2.409 42 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 42 V C -0.548 175.492 176.094 -0.089 0.000 1.020 42 V CA -0.909 61.361 62.300 -0.050 0.000 0.848 42 V CB 1.816 33.617 31.823 -0.036 0.000 0.990 42 V HN -0.022 nan 8.190 nan 0.000 0.430 43 V N 3.731 123.584 119.914 -0.103 0.000 2.617 43 V HA 0.918 5.038 4.120 -0.000 0.000 0.298 43 V C 0.338 176.279 176.094 -0.254 0.000 1.048 43 V CA -0.234 61.946 62.300 -0.200 0.000 0.964 43 V CB 1.652 33.384 31.823 -0.152 0.000 1.004 43 V HN 1.051 nan 8.190 nan 0.000 0.466 44 A N 3.769 126.303 122.820 -0.477 0.000 2.520 44 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 44 A C -1.514 175.628 177.584 -0.738 0.000 1.051 44 A CA -0.421 51.374 52.037 -0.404 0.000 0.690 44 A CB 1.365 20.253 19.000 -0.186 0.000 1.281 44 A HN 0.602 nan 8.150 nan 0.000 0.402 45 F N 1.538 121.486 119.950 -0.004 0.000 2.553 45 F HA 0.600 5.127 4.527 -0.000 0.000 0.335 45 F C 0.175 175.988 175.800 0.021 0.000 1.148 45 F CA -0.365 57.637 58.000 0.003 0.000 0.963 45 F CB 2.264 41.271 39.000 0.011 0.000 1.217 45 F HN 0.595 nan 8.300 nan 0.000 0.441 46 K N 2.511 123.005 120.400 0.156 0.000 2.561 46 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 46 K C -3.522 173.167 176.600 0.148 0.000 0.942 46 K CA -2.065 54.303 56.287 0.134 0.000 0.818 46 K CB 2.556 35.117 32.500 0.101 0.000 1.306 46 K HN 0.083 nan 8.250 nan 0.000 0.435 47 P HA 0.026 nan 4.420 nan 0.000 0.271 47 P C -0.285 177.117 177.300 0.169 0.000 1.220 47 P CA -0.339 62.854 63.100 0.155 0.000 0.768 47 P CB 1.118 32.886 31.700 0.114 0.000 0.848 48 V N 0.962 121.013 119.914 0.229 0.000 3.159 48 V HA 0.457 4.577 4.120 -0.000 0.000 0.308 48 V C 1.242 177.488 176.094 0.252 0.000 1.190 48 V CA -0.941 61.489 62.300 0.217 0.000 1.037 48 V CB 2.244 34.211 31.823 0.239 0.000 1.060 48 V HN 0.504 nan 8.190 nan 0.000 0.437 49 K N 1.232 121.739 120.400 0.179 0.000 2.305 49 K HA 0.201 4.521 4.320 -0.000 0.000 0.199 49 K C 0.354 177.095 176.600 0.234 0.000 1.047 49 K CA 0.957 57.354 56.287 0.184 0.000 0.976 49 K CB -0.086 32.475 32.500 0.101 0.000 0.765 49 K HN 0.927 nan 8.250 nan 0.000 0.474 50 N N 0.561 119.299 118.700 0.064 0.000 2.484 50 N HA 0.287 5.027 4.740 -0.000 0.000 0.269 50 N C -3.355 171.745 175.510 -0.684 0.000 1.237 50 N CA -1.692 51.236 53.050 -0.203 0.000 0.838 50 N CB 1.954 40.372 38.487 -0.116 0.000 1.593 50 N HN -0.243 nan 8.380 nan 0.000 0.485 51 P HA 0.219 nan 4.420 nan 0.000 0.274 51 P C -0.669 176.000 177.300 -1.052 0.000 1.246 51 P CA 0.058 62.075 63.100 -1.805 0.000 0.795 51 P CB 1.194 32.139 31.700 -1.258 0.000 1.006 52 E N 0.802 120.411 120.200 -0.985 0.000 2.232 52 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 52 E C -2.199 174.165 176.600 -0.393 0.000 1.001 52 E CA -2.281 53.860 56.400 -0.431 0.000 0.870 52 E CB -0.002 29.630 29.700 -0.113 0.000 1.175 52 E HN 0.330 nan 8.360 nan 0.000 0.407 53 P HA -0.127 nan 4.420 nan 0.000 0.263 53 P C -0.526 176.619 177.300 -0.258 0.000 1.175 53 P CA 0.594 63.465 63.100 -0.380 0.000 0.761 53 P CB 0.325 31.727 31.700 -0.496 0.000 0.794 54 K N -0.488 119.789 120.400 -0.205 0.000 3.547 54 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 54 K C 0.793 177.284 176.600 -0.182 0.000 1.324 54 K CA 1.436 57.612 56.287 -0.186 0.000 0.988 54 K CB -2.424 29.999 32.500 -0.128 0.000 1.261 54 K HN 0.765 nan 8.250 nan 0.000 0.444 55 G N 0.091 108.841 108.800 -0.084 0.000 2.527 55 G HA2 0.356 4.316 3.960 -0.000 0.000 0.248 55 G HA3 0.356 4.316 3.960 -0.000 0.000 0.248 55 G C -0.516 174.370 174.900 -0.024 0.000 1.231 55 G CA -0.378 44.816 45.100 0.157 0.000 0.838 55 G HN 0.081 nan 8.290 nan 0.000 0.570 56 Y N 0.152 120.553 120.300 0.169 0.000 2.313 56 Y HA 0.366 4.916 4.550 -0.000 0.000 0.332 56 Y C 0.441 176.444 175.900 0.171 0.000 1.071 56 Y CA -0.484 57.676 58.100 0.100 0.000 1.169 56 Y CB 1.890 40.362 38.460 0.021 0.000 1.192 56 Y HN 0.204 nan 8.280 nan 0.000 0.487 57 V N 5.696 125.750 119.914 0.235 0.000 2.350 57 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 57 V C -0.638 175.510 176.094 0.090 0.000 1.028 57 V CA -0.681 61.757 62.300 0.231 0.000 0.860 57 V CB 1.226 33.219 31.823 0.282 0.000 0.990 57 V HN 0.475 nan 8.190 nan 0.000 0.453 58 L N 6.021 127.292 121.223 0.080 0.000 2.297 58 L HA 0.522 4.862 4.340 -0.000 0.000 0.277 58 L C -0.030 176.791 176.870 -0.081 0.000 1.040 58 L CA -0.083 54.711 54.840 -0.076 0.000 0.867 58 L CB 0.771 42.769 42.059 -0.101 0.000 1.244 58 L HN 0.619 nan 8.230 nan 0.000 0.433 59 N N 4.158 122.776 118.700 -0.137 0.000 2.401 59 N HA 0.400 5.140 4.740 -0.000 0.000 0.255 59 N C -0.892 174.536 175.510 -0.137 0.000 1.110 59 N CA -0.172 52.846 53.050 -0.054 0.000 0.949 59 N CB 0.826 39.347 38.487 0.057 0.000 1.110 59 N HN 0.404 nan 8.380 nan 0.000 0.490 60 V N 2.402 122.236 119.914 -0.133 0.000 2.914 60 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 60 V C -2.125 173.953 176.094 -0.027 0.000 1.084 60 V CA -1.580 60.623 62.300 -0.161 0.000 0.963 60 V CB 2.138 33.737 31.823 -0.374 0.000 1.025 60 V HN 0.485 nan 8.190 nan 0.000 0.432 61 P HA 0.420 nan 4.420 nan 0.000 0.261 61 P C 0.533 177.864 177.300 0.052 0.000 1.268 61 P CA 1.057 64.184 63.100 0.045 0.000 0.833 61 P CB 0.815 32.550 31.700 0.059 0.000 1.231 62 G N -0.221 108.628 108.800 0.080 0.000 2.351 62 G HA2 0.149 4.109 3.960 -0.000 0.000 0.279 62 G HA3 0.149 4.109 3.960 -0.000 0.000 0.279 62 G C -3.351 171.634 174.900 0.141 0.000 1.297 62 G CA -0.808 44.338 45.100 0.076 0.000 0.886 62 G HN -0.269 nan 8.290 nan 0.000 0.493 63 P HA 0.474 nan 4.420 nan 0.000 0.266 63 P C 0.405 177.740 177.300 0.059 0.000 1.193 63 P CA 1.309 64.454 63.100 0.075 0.000 0.770 63 P CB 1.084 32.782 31.700 -0.003 0.000 0.836 64 G N -0.022 108.761 108.800 -0.029 0.000 2.355 64 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 64 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 64 G C -1.843 172.720 174.900 -0.562 0.000 1.507 64 G CA -0.229 44.610 45.100 -0.436 0.000 0.823 64 G HN 0.457 nan 8.290 nan 0.000 0.569 65 A N 0.216 122.642 122.820 -0.657 0.000 2.289 65 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 65 A C -1.218 176.122 177.584 -0.406 0.000 1.208 65 A CA -0.260 51.497 52.037 -0.467 0.000 0.845 65 A CB 0.130 18.706 19.000 -0.707 0.000 1.125 65 A HN 0.812 nan 8.150 nan 0.000 0.517 66 Y N 1.105 121.554 120.300 0.249 0.000 2.406 66 Y HA 0.555 5.105 4.550 -0.000 0.000 0.340 66 Y C 0.391 176.359 175.900 0.114 0.000 0.975 66 Y CA -0.620 57.578 58.100 0.164 0.000 1.056 66 Y CB 1.926 40.423 38.460 0.060 0.000 1.210 66 Y HN 0.667 nan 8.280 nan 0.000 0.448 67 R N 3.900 124.499 120.500 0.166 0.000 2.337 67 R HA 0.535 4.875 4.340 -0.000 0.000 0.319 67 R C -1.348 174.936 176.300 -0.027 0.000 0.954 67 R CA -0.669 55.389 56.100 -0.070 0.000 0.840 67 R CB 0.895 31.099 30.300 -0.161 0.000 1.164 67 R HN 0.768 nan 8.270 nan 0.000 0.472 68 I N 4.377 124.897 120.570 -0.084 0.000 2.352 68 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 68 I C 0.157 176.218 176.117 -0.093 0.000 1.036 68 I CA 0.102 61.348 61.300 -0.090 0.000 1.336 68 I CB 1.249 39.126 38.000 -0.206 0.000 1.407 68 I HN 0.335 nan 8.210 nan 0.000 0.497 69 Q N 5.303 125.085 119.800 -0.029 0.000 2.462 69 Q HA 0.230 4.570 4.340 -0.000 0.000 0.247 69 Q C -0.904 175.112 176.000 0.026 0.000 1.044 69 Q CA -0.424 55.370 55.803 -0.015 0.000 0.803 69 Q CB 1.326 30.063 28.738 -0.002 0.000 1.190 69 Q HN 0.388 nan 8.270 nan 0.000 0.507 70 D N 2.383 122.806 120.400 0.038 0.000 2.736 70 D HA 0.307 4.947 4.640 -0.000 0.000 0.293 70 D C 0.822 177.160 176.300 0.063 0.000 1.241 70 D CA 0.599 54.657 54.000 0.097 0.000 0.965 70 D CB 0.058 40.997 40.800 0.231 0.000 0.992 70 D HN 0.689 nan 8.370 nan 0.000 0.510 71 G N 2.181 111.004 108.800 0.040 0.000 2.559 71 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 71 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 71 G C 0.819 175.729 174.900 0.016 0.000 1.177 71 G CA 0.146 45.263 45.100 0.027 0.000 0.960 71 G HN 0.407 nan 8.290 nan 0.000 0.540 72 Q N 1.320 121.129 119.800 0.014 0.000 2.408 72 Q HA 0.138 4.478 4.340 -0.000 0.000 0.205 72 Q C 0.085 176.082 176.000 -0.004 0.000 0.919 72 Q CA 0.609 56.414 55.803 0.003 0.000 0.932 72 Q CB 0.196 28.937 28.738 0.004 0.000 1.058 72 Q HN 0.599 nan 8.270 nan 0.000 0.517 73 D N 1.213 121.617 120.400 0.007 0.000 2.359 73 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 73 D C -0.451 175.818 176.300 -0.052 0.000 1.264 73 D CA 0.326 54.320 54.000 -0.009 0.000 0.911 73 D CB 0.223 41.050 40.800 0.046 0.000 1.056 73 D HN 0.060 nan 8.370 nan 0.000 0.499 74 I N 3.622 124.144 120.570 -0.079 0.000 2.382 74 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 74 I C -0.301 175.723 176.117 -0.156 0.000 1.002 74 I CA -0.754 60.480 61.300 -0.111 0.000 1.135 74 I CB 1.224 39.174 38.000 -0.084 0.000 1.288 74 I HN 0.065 nan 8.210 nan 0.000 0.448 75 I N 5.222 125.667 120.570 -0.207 0.000 2.362 75 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 75 I C -0.202 175.795 176.117 -0.199 0.000 0.994 75 I CA -0.010 61.161 61.300 -0.215 0.000 1.158 75 I CB 1.709 39.527 38.000 -0.303 0.000 1.315 75 I HN 0.443 nan 8.210 nan 0.000 0.451 76 S N 7.263 122.860 115.700 -0.172 0.000 2.449 76 S HA 0.782 5.252 4.470 -0.000 0.000 0.310 76 S C -0.586 174.107 174.600 0.155 0.000 1.096 76 S CA -0.597 57.455 58.200 -0.247 0.000 1.095 76 S CB 1.077 63.973 63.200 -0.508 0.000 1.007 76 S HN 0.292 nan 8.310 nan 0.000 0.474 77 L N 3.316 124.701 121.223 0.269 0.000 2.410 77 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 77 L C -0.532 176.556 176.870 0.363 0.000 0.983 77 L CA -0.469 54.578 54.840 0.344 0.000 0.822 77 L CB 1.600 43.790 42.059 0.219 0.000 1.285 77 L HN 0.435 nan 8.230 nan 0.000 0.409 78 M N 4.703 124.455 119.600 0.253 0.000 2.101 78 M HA 0.476 4.956 4.480 -0.000 0.000 0.340 78 M C -0.946 175.408 176.300 0.091 0.000 1.057 78 M CA -0.251 55.032 55.300 -0.028 0.000 0.984 78 M CB 1.192 33.552 32.600 -0.400 0.000 1.560 78 M HN 0.430 nan 8.290 nan 0.000 0.435 79 L N 3.845 125.134 121.223 0.111 0.000 2.294 79 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 79 L C 0.594 177.513 176.870 0.081 0.000 1.015 79 L CA -0.497 54.425 54.840 0.136 0.000 0.831 79 L CB 1.473 43.655 42.059 0.205 0.000 1.217 79 L HN 0.732 nan 8.230 nan 0.000 0.420 80 T N -0.742 113.853 114.554 0.067 0.000 2.927 80 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 80 T C -2.271 172.417 174.700 -0.021 0.000 1.040 80 T CA -2.060 60.055 62.100 0.024 0.000 1.010 80 T CB 2.137 71.042 68.868 0.061 0.000 1.177 80 T HN 0.157 nan 8.240 nan 0.000 0.546 81 P HA 0.069 nan 4.420 nan 0.000 0.225 81 P C 0.507 177.694 177.300 -0.188 0.000 1.148 81 P CA 1.091 64.059 63.100 -0.220 0.000 0.779 81 P CB -0.128 31.313 31.700 -0.431 0.000 0.780 82 H N -2.739 116.336 119.070 0.008 0.000 2.893 82 H HA 0.475 5.031 4.556 0.000 0.000 0.270 82 H C 0.778 176.098 175.328 -0.013 0.000 1.095 82 H CA -0.382 55.661 56.048 -0.007 0.000 1.186 82 H CB 0.933 30.685 29.762 -0.016 0.000 1.562 82 H HN 0.081 nan 8.280 nan 0.000 0.536 83 G N 0.283 109.145 108.800 0.103 0.000 2.489 83 G HA2 0.354 4.314 3.960 -0.000 0.000 0.291 83 G HA3 0.354 4.314 3.960 -0.000 0.000 0.291 83 G C -2.118 172.822 174.900 0.068 0.000 1.487 83 G CA -0.441 44.693 45.100 0.057 0.000 0.795 83 G HN 0.059 nan 8.290 nan 0.000 0.513 84 V N -0.401 119.536 119.914 0.037 0.000 2.656 84 V HA 0.879 4.999 4.120 -0.000 0.000 0.307 84 V C -0.831 175.352 176.094 0.148 0.000 1.051 84 V CA -0.619 61.743 62.300 0.103 0.000 0.893 84 V CB 1.722 33.614 31.823 0.114 0.000 0.999 84 V HN 0.868 nan 8.190 nan 0.000 0.426 85 E N 4.003 124.346 120.200 0.238 0.000 2.256 85 E HA 0.822 5.172 4.350 -0.000 0.000 0.268 85 E C -1.078 175.700 176.600 0.297 0.000 0.877 85 E CA -0.511 56.064 56.400 0.292 0.000 0.757 85 E CB 2.162 32.140 29.700 0.465 0.000 1.183 85 E HN 1.116 nan 8.360 nan 0.000 0.418 86 A N 2.392 125.296 122.820 0.140 0.000 2.606 86 A HA 0.808 5.128 4.320 -0.000 0.000 0.293 86 A C -1.041 176.459 177.584 -0.140 0.000 1.082 86 A CA -0.495 51.580 52.037 0.063 0.000 0.685 86 A CB 2.359 21.406 19.000 0.079 0.000 1.284 86 A HN 0.438 nan 8.150 nan 0.000 0.408 87 T N -1.004 113.452 114.554 -0.163 0.000 2.886 87 T HA 0.529 4.879 4.350 -0.000 0.000 0.330 87 T C -0.173 174.430 174.700 -0.162 0.000 1.488 87 T CA 0.555 62.514 62.100 -0.235 0.000 1.054 87 T CB 1.745 70.332 68.868 -0.469 0.000 1.348 87 T HN 0.691 nan 8.240 nan 0.000 0.489 88 T N 2.014 116.479 114.554 -0.149 0.000 3.044 88 T HA 0.347 4.697 4.350 -0.000 0.000 0.260 88 T C 0.156 174.795 174.700 -0.101 0.000 1.019 88 T CA 0.197 62.223 62.100 -0.123 0.000 0.921 88 T CB 0.117 68.920 68.868 -0.108 0.000 1.053 88 T HN 0.504 nan 8.240 nan 0.000 0.533 89 E N 0.950 121.083 120.200 -0.111 0.000 2.243 89 E HA 0.545 4.895 4.350 -0.000 0.000 0.260 89 E C -0.070 176.505 176.600 -0.042 0.000 0.985 89 E CA -0.809 55.544 56.400 -0.079 0.000 0.858 89 E CB 1.080 30.724 29.700 -0.092 0.000 1.210 89 E HN 0.046 nan 8.360 nan 0.000 0.411 90 R N 0.654 121.156 120.500 0.002 0.000 2.640 90 R HA 0.010 4.350 4.340 -0.000 0.000 0.270 90 R C -0.845 175.575 176.300 0.199 0.000 1.024 90 R CA 0.504 56.647 56.100 0.071 0.000 1.085 90 R CB 0.349 30.683 30.300 0.056 0.000 0.963 90 R HN 0.455 nan 8.270 nan 0.000 0.426 91 W N 4.046 125.372 121.300 0.043 0.000 1.290 91 W HA 0.239 4.899 4.660 0.000 0.000 0.304 91 W C -0.431 176.213 176.519 0.209 0.000 0.858 91 W CA -0.868 56.574 57.345 0.163 0.000 1.894 91 W CB 0.199 29.820 29.460 0.268 0.000 1.934 91 W HN 0.760 nan 8.180 nan 0.000 0.472 92 E N -0.390 119.957 120.200 0.245 0.000 2.268 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 92 E C 1.422 177.971 176.600 -0.086 0.000 0.995 92 E CA 1.560 58.009 56.400 0.083 0.000 0.836 92 E CB 0.186 29.905 29.700 0.033 0.000 0.763 92 E HN 0.246 nan 8.360 nan 0.000 0.491 93 E N -0.116 119.933 120.200 -0.252 0.000 2.209 93 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 93 E C -0.187 175.927 176.600 -0.809 0.000 0.993 93 E CA 0.890 56.901 56.400 -0.648 0.000 0.819 93 E CB -0.130 28.974 29.700 -0.994 0.000 0.745 93 E HN 0.327 nan 8.360 nan 0.000 0.477 94 W N 0.478 121.604 121.300 -0.291 0.000 2.647 94 W HA 0.428 5.088 4.660 -0.000 0.000 0.353 94 W C 0.068 176.290 176.519 -0.495 0.000 1.080 94 W CA -1.290 55.734 57.345 -0.535 0.000 1.208 94 W CB 0.925 29.773 29.460 -1.020 0.000 1.396 94 W HN -0.410 nan 8.180 nan 0.000 0.573 95 K N 1.205 121.432 120.400 -0.288 0.000 2.185 95 K HA 0.558 4.878 4.320 -0.000 0.000 0.271 95 K C -1.222 175.028 176.600 -0.584 0.000 1.013 95 K CA -0.364 55.762 56.287 -0.268 0.000 0.943 95 K CB 0.701 33.081 32.500 -0.201 0.000 0.998 95 K HN 0.232 nan 8.250 nan 0.000 0.468 96 F N 0.236 120.124 119.950 -0.104 0.000 2.599 96 F HA 0.186 4.712 4.527 -0.000 0.000 0.311 96 F C 0.102 175.839 175.800 -0.105 0.000 1.076 96 F CA -0.984 56.939 58.000 -0.129 0.000 0.937 96 F CB 1.678 40.633 39.000 -0.075 0.000 1.282 96 F HN 0.440 nan 8.300 nan 0.000 0.460 97 E N 1.242 121.470 120.200 0.046 0.000 2.257 97 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 97 E C -0.018 176.650 176.600 0.113 0.000 1.049 97 E CA -0.348 56.074 56.400 0.037 0.000 0.876 97 E CB 0.905 30.586 29.700 -0.032 0.000 1.035 97 E HN 0.824 nan 8.360 nan 0.000 0.419 98 G N 4.127 112.980 108.800 0.090 0.000 2.365 98 G HA2 0.321 4.281 3.960 -0.000 0.000 0.293 98 G HA3 0.321 4.281 3.960 -0.000 0.000 0.293 98 G C 0.019 174.965 174.900 0.077 0.000 1.128 98 G CA -0.345 44.800 45.100 0.076 0.000 0.971 98 G HN 0.464 nan 8.290 nan 0.000 0.422 99 V N 1.649 121.612 119.914 0.083 0.000 2.743 99 V HA 0.727 4.847 4.120 -0.000 0.000 0.301 99 V C 0.657 176.776 176.094 0.041 0.000 1.057 99 V CA -0.536 61.806 62.300 0.070 0.000 1.006 99 V CB 1.253 33.120 31.823 0.072 0.000 1.024 99 V HN 0.989 nan 8.190 nan 0.000 0.473 100 S N 3.111 118.831 115.700 0.033 0.000 2.573 100 S HA 0.270 4.740 4.470 -0.000 0.000 0.297 100 S C -0.166 174.450 174.600 0.026 0.000 1.280 100 S CA -0.309 57.911 58.200 0.034 0.000 1.061 100 S CB 0.349 63.572 63.200 0.039 0.000 0.812 100 S HN 1.319 nan 8.310 nan 0.000 0.500 101 V N 3.989 123.935 119.914 0.053 0.000 2.376 101 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 101 V C -0.149 175.991 176.094 0.078 0.000 1.015 101 V CA -0.563 61.782 62.300 0.075 0.000 0.834 101 V CB 1.554 33.442 31.823 0.109 0.000 1.001 101 V HN 1.058 nan 8.190 nan 0.000 0.428 102 T N 7.486 122.101 114.554 0.101 0.000 2.833 102 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 102 T C -2.676 172.077 174.700 0.088 0.000 1.015 102 T CA -1.234 60.928 62.100 0.104 0.000 0.963 102 T CB 1.866 70.824 68.868 0.149 0.000 0.955 102 T HN 0.407 nan 8.240 nan 0.000 0.449 103 P HA 0.280 nan 4.420 nan 0.000 0.269 103 P C -0.827 176.477 177.300 0.006 0.000 1.209 103 P CA -0.267 62.834 63.100 0.002 0.000 0.776 103 P CB 0.657 32.348 31.700 -0.015 0.000 0.876 104 M N 1.185 120.776 119.600 -0.015 0.000 2.446 104 M HA 0.503 4.983 4.480 -0.000 0.000 0.294 104 M C -0.411 175.863 176.300 -0.044 0.000 1.158 104 M CA -0.895 54.389 55.300 -0.025 0.000 0.899 104 M CB 2.738 35.322 32.600 -0.027 0.000 1.687 104 M HN 0.263 nan 8.290 nan 0.000 0.455 105 A N 2.042 124.837 122.820 -0.042 0.000 2.354 105 A HA 0.699 5.019 4.320 -0.000 0.000 0.281 105 A C 0.026 177.579 177.584 -0.051 0.000 1.174 105 A CA -0.207 51.803 52.037 -0.046 0.000 0.828 105 A CB -0.062 18.916 19.000 -0.037 0.000 1.099 105 A HN 0.824 nan 8.150 nan 0.000 0.516 106 T N 0.476 114.994 114.554 -0.060 0.000 2.887 106 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 106 T C -0.417 174.247 174.700 -0.058 0.000 1.087 106 T CA -0.924 61.139 62.100 -0.062 0.000 1.009 106 T CB 1.285 70.106 68.868 -0.079 0.000 1.203 106 T HN 0.626 nan 8.240 nan 0.000 0.518 107 R N 0.307 120.776 120.500 -0.052 0.000 2.445 107 R HA 0.772 5.112 4.340 -0.000 0.000 0.308 107 R C -1.433 174.836 176.300 -0.053 0.000 0.961 107 R CA -0.761 55.312 56.100 -0.045 0.000 0.862 107 R CB 2.056 32.338 30.300 -0.030 0.000 1.144 107 R HN 0.510 nan 8.270 nan 0.000 0.447 108 V N 2.681 122.562 119.914 -0.056 0.000 2.841 108 V HA 0.185 4.305 4.120 -0.000 0.000 0.310 108 V C -0.787 175.296 176.094 -0.018 0.000 1.090 108 V CA -0.840 61.419 62.300 -0.069 0.000 0.930 108 V CB 2.257 33.998 31.823 -0.136 0.000 1.014 108 V HN 0.662 nan 8.190 nan 0.000 0.425 109 Q N 3.319 123.116 119.800 -0.006 0.000 2.323 109 Q HA 0.320 4.660 4.340 -0.000 0.000 0.257 109 Q C -1.731 174.335 176.000 0.109 0.000 1.022 109 Q CA 0.106 55.931 55.803 0.037 0.000 0.919 109 Q CB 0.547 29.297 28.738 0.019 0.000 1.220 109 Q HN 0.622 nan 8.270 nan 0.000 0.427 110 Y N 5.015 125.287 120.300 -0.047 0.000 2.326 110 Y HA 0.320 4.870 4.550 0.000 0.000 0.329 110 Y C -0.706 175.180 175.900 -0.023 0.000 0.973 110 Y CA -1.310 56.766 58.100 -0.041 0.000 1.162 110 Y CB 0.957 39.391 38.460 -0.044 0.000 1.147 110 Y HN 0.859 nan 8.280 nan 0.000 0.456 111 N N 4.294 122.810 118.700 -0.307 0.000 2.688 111 N HA -0.197 4.543 4.740 -0.000 0.000 0.258 111 N C 0.926 176.362 175.510 -0.124 0.000 1.016 111 N CA 1.604 54.490 53.050 -0.273 0.000 0.747 111 N CB -1.052 37.184 38.487 -0.418 0.000 0.895 111 N HN 1.311 nan 8.380 nan 0.000 0.543 112 G N -2.410 106.354 108.800 -0.060 0.000 2.168 112 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 112 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 112 G C -0.093 174.797 174.900 -0.017 0.000 0.997 112 G CA 0.464 45.546 45.100 -0.030 0.000 0.708 112 G HN 0.613 nan 8.290 nan 0.000 0.520 113 V N 0.970 120.881 119.914 -0.005 0.000 2.808 113 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 113 V C 0.161 176.274 176.094 0.032 0.000 1.099 113 V CA -1.198 61.107 62.300 0.009 0.000 0.920 113 V CB 1.838 33.662 31.823 0.003 0.000 1.014 113 V HN 0.250 nan 8.190 nan 0.000 0.425 114 M N 4.456 124.068 119.600 0.020 0.000 2.268 114 M HA 0.338 4.818 4.480 -0.000 0.000 0.349 114 M C -0.426 175.887 176.300 0.022 0.000 1.485 114 M CA 0.532 55.842 55.300 0.017 0.000 1.094 114 M CB 0.468 33.072 32.600 0.005 0.000 1.843 114 M HN 0.420 nan 8.290 nan 0.000 0.460 115 V N 3.734 123.663 119.914 0.024 0.000 2.962 115 V HA 0.391 4.511 4.120 -0.000 0.000 0.313 115 V C -0.592 175.493 176.094 -0.015 0.000 1.099 115 V CA -0.955 61.356 62.300 0.020 0.000 0.971 115 V CB 2.619 34.482 31.823 0.066 0.000 1.028 115 V HN 0.693 nan 8.190 nan 0.000 0.430 116 D N 3.655 124.043 120.400 -0.020 0.000 2.312 116 D HA 0.615 5.255 4.640 -0.000 0.000 0.252 116 D C -0.189 176.076 176.300 -0.059 0.000 1.150 116 D CA 0.426 54.404 54.000 -0.036 0.000 0.870 116 D CB 1.726 42.509 40.800 -0.028 0.000 1.153 116 D HN 0.797 nan 8.370 nan 0.000 0.457 117 A N 2.603 125.376 122.820 -0.079 0.000 2.549 117 A HA 0.342 4.662 4.320 -0.000 0.000 0.297 117 A C -0.491 177.029 177.584 -0.108 0.000 1.061 117 A CA -0.773 51.197 52.037 -0.112 0.000 0.690 117 A CB 1.751 20.653 19.000 -0.164 0.000 1.287 117 A HN 0.492 nan 8.150 nan 0.000 0.402 118 E N 1.940 122.072 120.200 -0.114 0.000 2.259 118 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 118 E C -0.940 175.575 176.600 -0.141 0.000 1.027 118 E CA -0.306 56.029 56.400 -0.110 0.000 0.838 118 E CB 0.549 30.189 29.700 -0.100 0.000 1.066 118 E HN 0.508 nan 8.360 nan 0.000 0.401 119 I N 3.705 124.202 120.570 -0.122 0.000 2.646 119 I HA 0.286 4.456 4.170 -0.000 0.000 0.299 119 I C -0.297 175.756 176.117 -0.108 0.000 1.036 119 I CA -0.998 60.223 61.300 -0.132 0.000 1.074 119 I CB 1.861 39.799 38.000 -0.102 0.000 1.258 119 I HN 0.425 nan 8.210 nan 0.000 0.430 120 K N 5.121 125.422 120.400 -0.166 0.000 2.292 120 K HA 0.259 4.579 4.320 -0.000 0.000 0.270 120 K C -0.921 175.715 176.600 0.060 0.000 1.062 120 K CA -0.655 55.563 56.287 -0.114 0.000 0.916 120 K CB 1.296 33.572 32.500 -0.373 0.000 1.166 120 K HN 0.396 nan 8.250 nan 0.000 0.458 121 Y N 2.434 122.733 120.300 -0.001 0.000 2.359 121 Y HA 0.090 4.640 4.550 -0.000 0.000 0.334 121 Y C -0.531 175.411 175.900 0.069 0.000 1.058 121 Y CA -0.531 57.593 58.100 0.039 0.000 1.244 121 Y CB 0.622 39.097 38.460 0.025 0.000 1.187 121 Y HN 0.526 nan 8.280 nan 0.000 0.510 122 C N 7.517 126.456 119.300 -0.601 0.000 2.346 122 C HA 0.387 4.847 4.460 -0.000 0.000 0.326 122 C C -0.450 174.175 174.990 -0.609 0.000 1.224 122 C CA -1.538 57.238 59.018 -0.404 0.000 1.408 122 C CB 0.455 28.120 27.740 -0.124 0.000 2.089 122 C HN 0.735 nan 8.230 nan 0.000 0.456 123 K N 2.132 122.270 120.400 -0.436 0.000 2.293 123 K HA 0.527 4.847 4.320 -0.000 0.000 0.267 123 K C 0.220 176.768 176.600 -0.086 0.000 1.010 123 K CA 0.154 56.279 56.287 -0.270 0.000 0.875 123 K CB 1.354 33.815 32.500 -0.066 0.000 1.106 123 K HN 0.997 nan 8.250 nan 0.000 0.450 124 G N 3.294 112.043 108.800 -0.085 0.000 2.377 124 G HA2 0.261 4.221 3.960 -0.000 0.000 0.299 124 G HA3 0.261 4.221 3.960 -0.000 0.000 0.299 124 G C 0.579 175.563 174.900 0.140 0.000 1.150 124 G CA -0.480 44.664 45.100 0.074 0.000 0.847 124 G HN 0.531 nan 8.290 nan 0.000 0.501 125 M N 1.129 120.850 119.600 0.202 0.000 2.461 125 M HA 0.208 4.688 4.480 -0.000 0.000 0.255 125 M C 1.714 178.103 176.300 0.148 0.000 1.137 125 M CA 0.488 55.870 55.300 0.136 0.000 1.086 125 M CB -0.092 32.561 32.600 0.089 0.000 1.356 125 M HN 1.107 nan 8.290 nan 0.000 0.487 126 G N 2.358 111.295 108.800 0.229 0.000 2.212 126 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.255 126 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.255 126 G C 0.667 175.550 174.900 -0.029 0.000 1.062 126 G CA 0.539 45.699 45.100 0.100 0.000 0.815 126 G HN 0.632 nan 8.290 nan 0.000 0.497 127 I N -3.052 117.491 120.570 -0.046 0.000 3.578 127 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 127 I C 0.217 176.277 176.117 -0.095 0.000 1.280 127 I CA -0.130 61.140 61.300 -0.049 0.000 1.347 127 I CB 0.355 38.347 38.000 -0.014 0.000 1.051 127 I HN -0.017 nan 8.210 nan 0.000 0.460 128 V N 3.172 122.980 119.914 -0.177 0.000 2.443 128 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 128 V C -0.148 175.777 176.094 -0.282 0.000 1.021 128 V CA -0.678 61.495 62.300 -0.212 0.000 0.848 128 V CB 1.431 33.120 31.823 -0.224 0.000 0.998 128 V HN 0.205 nan 8.190 nan 0.000 0.424 129 Q N 4.608 124.279 119.800 -0.215 0.000 2.395 129 Q HA 0.231 4.571 4.340 -0.000 0.000 0.271 129 Q C -2.339 173.475 176.000 -0.310 0.000 1.026 129 Q CA -1.582 54.094 55.803 -0.211 0.000 0.900 129 Q CB 0.520 29.178 28.738 -0.133 0.000 1.266 129 Q HN 0.412 nan 8.270 nan 0.000 0.430 130 P HA -0.080 nan 4.420 nan 0.000 0.267 130 P C -0.904 176.116 177.300 -0.468 0.000 1.200 130 P CA 0.265 63.067 63.100 -0.496 0.000 0.772 130 P CB 0.088 31.628 31.700 -0.267 0.000 0.855 131 Y N -1.081 118.767 120.300 -0.754 0.000 3.389 131 Y HA -0.206 4.344 4.550 0.000 0.000 0.213 131 Y C 0.384 176.073 175.900 -0.352 0.000 1.272 131 Y CA -0.075 57.404 58.100 -1.034 0.000 1.444 131 Y CB -1.981 35.887 38.460 -0.986 0.000 1.445 131 Y HN 0.316 nan 8.280 nan 0.000 0.583 132 M N 0.720 120.238 119.600 -0.136 0.000 2.105 132 M HA 0.245 4.725 4.480 -0.000 0.000 0.350 132 M C 0.758 177.166 176.300 0.180 0.000 1.308 132 M CA -0.016 55.293 55.300 0.016 0.000 1.108 132 M CB 0.981 33.512 32.600 -0.114 0.000 1.622 132 M HN 0.211 nan 8.290 nan 0.000 0.468 133 R N 2.052 122.662 120.500 0.183 0.000 2.537 133 R HA -0.006 4.334 4.340 -0.000 0.000 0.280 133 R C 0.465 176.687 176.300 -0.131 0.000 1.058 133 R CA -0.015 56.077 56.100 -0.013 0.000 1.057 133 R CB 0.290 30.545 30.300 -0.076 0.000 0.973 133 R HN 0.472 nan 8.270 nan 0.000 0.438 134 N N 2.750 121.321 118.700 -0.214 0.000 3.250 134 N HA 0.005 4.745 4.740 -0.000 0.000 0.307 134 N C -1.642 173.694 175.510 -0.289 0.000 1.355 134 N CA -0.213 52.697 53.050 -0.234 0.000 1.192 134 N CB -0.061 38.317 38.487 -0.182 0.000 1.478 134 N HN 0.529 nan 8.380 nan 0.000 0.543 135 D N -1.821 118.383 120.400 -0.326 0.000 2.759 135 D HA 0.343 4.983 4.640 -0.000 0.000 0.321 135 D C -1.252 174.795 176.300 -0.421 0.000 1.267 135 D CA -0.649 53.128 54.000 -0.373 0.000 0.933 135 D CB 0.223 40.917 40.800 -0.177 0.000 1.431 135 D HN -0.130 nan 8.370 nan 0.000 0.504 136 F N 0.344 120.283 119.950 -0.018 0.000 2.402 136 F HA 0.377 4.904 4.527 0.000 0.000 0.355 136 F C 0.424 176.217 175.800 -0.012 0.000 1.123 136 F CA -0.902 57.090 58.000 -0.014 0.000 1.021 136 F CB 1.328 40.322 39.000 -0.010 0.000 1.160 136 F HN 0.268 nan 8.300 nan 0.000 0.451 137 D N 1.350 121.859 120.400 0.182 0.000 2.368 137 D HA 0.142 4.782 4.640 -0.000 0.000 0.240 137 D C 1.377 177.733 176.300 0.092 0.000 1.169 137 D CA 0.153 54.214 54.000 0.102 0.000 0.906 137 D CB 0.839 41.681 40.800 0.070 0.000 1.187 137 D HN 0.483 nan 8.370 nan 0.000 0.435 138 R N 0.827 121.359 120.500 0.053 0.000 2.211 138 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 138 R C 1.865 178.173 176.300 0.013 0.000 1.144 138 R CA 1.697 57.815 56.100 0.029 0.000 0.992 138 R CB -0.441 29.869 30.300 0.016 0.000 0.869 138 R HN 0.571 nan 8.270 nan 0.000 0.462 139 N N 1.220 119.932 118.700 0.020 0.000 2.258 139 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 139 N C 1.375 176.881 175.510 -0.008 0.000 1.029 139 N CA 0.947 54.000 53.050 0.005 0.000 0.857 139 N CB -0.281 38.213 38.487 0.012 0.000 1.008 139 N HN 0.492 nan 8.380 nan 0.000 0.433 140 E N -0.533 119.680 120.200 0.022 0.000 2.463 140 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 140 E C 0.300 176.802 176.600 -0.163 0.000 1.083 140 E CA -0.352 56.051 56.400 0.005 0.000 0.872 140 E CB -0.371 29.402 29.700 0.122 0.000 0.966 140 E HN 0.572 nan 8.360 nan 0.000 0.491 141 M N 3.012 122.505 119.600 -0.179 0.000 2.307 141 M HA 0.137 4.617 4.480 -0.000 0.000 0.346 141 M C -2.370 173.706 176.300 -0.373 0.000 1.552 141 M CA -1.989 53.095 55.300 -0.360 0.000 1.116 141 M CB 0.428 32.943 32.600 -0.142 0.000 1.889 141 M HN -0.157 nan 8.290 nan 0.000 0.460 142 P HA 0.110 nan 4.420 nan 0.000 0.271 142 P C -1.359 175.819 177.300 -0.203 0.000 1.216 142 P CA -0.042 62.855 63.100 -0.337 0.000 0.776 142 P CB 0.490 31.967 31.700 -0.372 0.000 0.881 143 D N 2.839 123.160 120.400 -0.132 0.000 2.280 143 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 143 D C -0.260 175.998 176.300 -0.071 0.000 1.129 143 D CA 0.069 54.016 54.000 -0.089 0.000 0.848 143 D CB 1.052 41.812 40.800 -0.067 0.000 1.107 143 D HN 0.222 nan 8.370 nan 0.000 0.471 144 L N 3.532 124.720 121.223 -0.058 0.000 2.410 144 L HA 0.329 4.669 4.340 -0.000 0.000 0.270 144 L C -2.432 174.421 176.870 -0.028 0.000 0.983 144 L CA -2.056 52.759 54.840 -0.041 0.000 0.822 144 L CB 2.261 44.297 42.059 -0.038 0.000 1.285 144 L HN 0.027 nan 8.230 nan 0.000 0.409 145 P HA 0.072 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.152 177.300 -0.012 0.000 1.183 145 P CA 0.575 63.665 63.100 -0.016 0.000 0.763 145 P CB 0.686 32.379 31.700 -0.012 0.000 0.807 146 G N 1.520 110.313 108.800 -0.011 0.000 2.186 146 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.266 146 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.266 146 G C 0.035 174.930 174.900 -0.008 0.000 0.982 146 G CA 0.074 45.169 45.100 -0.008 0.000 0.670 146 G HN 0.532 nan 8.290 nan 0.000 0.533 147 V N 1.795 121.702 119.914 -0.012 0.000 2.311 147 V HA 0.561 4.681 4.120 -0.000 0.000 0.275 147 V C 0.745 176.829 176.094 -0.018 0.000 1.022 147 V CA -0.400 61.893 62.300 -0.012 0.000 0.830 147 V CB 1.330 33.145 31.823 -0.014 0.000 1.012 147 V HN 0.369 nan 8.190 nan 0.000 0.452 148 M N 3.240 122.831 119.600 -0.014 0.000 2.267 148 M HA 0.478 4.958 4.480 -0.000 0.000 0.303 148 M C 0.576 176.863 176.300 -0.022 0.000 1.164 148 M CA -0.472 54.816 55.300 -0.020 0.000 1.060 148 M CB 0.902 33.491 32.600 -0.019 0.000 1.455 148 M HN 0.467 nan 8.290 nan 0.000 0.483 149 R N 0.315 120.797 120.500 -0.029 0.000 2.590 149 R HA 0.169 4.509 4.340 -0.000 0.000 0.274 149 R C -0.619 175.655 176.300 -0.043 0.000 1.061 149 R CA 0.160 56.240 56.100 -0.034 0.000 1.081 149 R CB 0.758 31.033 30.300 -0.041 0.000 0.984 149 R HN 0.547 nan 8.270 nan 0.000 0.448 150 S N 0.813 116.489 115.700 -0.041 0.000 2.509 150 S HA 0.188 4.658 4.470 -0.000 0.000 0.297 150 S C 0.759 175.280 174.600 -0.132 0.000 1.118 150 S CA -0.700 57.455 58.200 -0.075 0.000 1.074 150 S CB 1.173 64.367 63.200 -0.010 0.000 1.038 150 S HN 0.682 nan 8.310 nan 0.000 0.498 151 N N 1.156 119.680 118.700 -0.293 0.000 2.244 151 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 151 N C -0.576 174.775 175.510 -0.266 0.000 1.016 151 N CA 0.931 53.766 53.050 -0.359 0.000 0.866 151 N CB -0.013 38.128 38.487 -0.577 0.000 0.980 151 N HN 0.512 nan 8.380 nan 0.000 0.430 152 Y N 1.147 121.450 120.300 0.006 0.000 2.320 152 Y HA 0.316 4.866 4.550 0.000 0.000 0.324 152 Y C 0.805 176.710 175.900 0.008 0.000 1.190 152 Y CA -1.290 56.813 58.100 0.005 0.000 1.215 152 Y CB -0.072 38.391 38.460 0.004 0.000 1.221 152 Y HN -0.030 nan 8.280 nan 0.000 0.486 153 D N 1.501 122.003 120.400 0.171 0.000 2.371 153 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 153 D C 1.202 177.553 176.300 0.085 0.000 1.218 153 D CA -0.303 53.754 54.000 0.094 0.000 0.945 153 D CB 0.688 41.523 40.800 0.059 0.000 1.137 153 D HN 0.690 nan 8.370 nan 0.000 0.464 154 I N 0.677 121.279 120.570 0.052 0.000 2.163 154 I HA -0.092 4.078 4.170 -0.000 0.000 0.243 154 I C 3.240 179.367 176.117 0.016 0.000 1.085 154 I CA 2.931 64.252 61.300 0.035 0.000 1.347 154 I CB -0.368 37.641 38.000 0.015 0.000 1.044 154 I HN 0.640 nan 8.210 nan 0.000 0.408 155 R N 0.517 121.019 120.500 0.002 0.000 2.080 155 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 155 R C 2.228 178.518 176.300 -0.016 0.000 1.137 155 R CA 2.262 58.355 56.100 -0.012 0.000 0.943 155 R CB -2.291 27.998 30.300 -0.017 0.000 0.846 155 R HN 0.607 nan 8.270 nan 0.000 0.431 156 E N 0.320 120.518 120.200 -0.004 0.000 2.338 156 E HA 0.166 4.516 4.350 -0.000 0.000 0.197 156 E C 1.978 178.517 176.600 -0.102 0.000 1.007 156 E CA 1.262 57.638 56.400 -0.040 0.000 0.849 156 E CB -0.384 29.319 29.700 0.004 0.000 0.774 156 E HN 0.500 nan 8.360 nan 0.000 0.506 157 L N -0.251 120.952 121.223 -0.034 0.000 2.162 157 L HA 0.238 4.578 4.340 -0.000 0.000 0.205 157 L C 1.034 177.875 176.870 -0.048 0.000 1.086 157 L CA 0.641 55.459 54.840 -0.037 0.000 0.778 157 L CB 0.136 42.231 42.059 0.061 0.000 0.928 157 L HN 0.081 nan 8.230 nan 0.000 0.446 158 R N 0.965 121.446 120.500 -0.031 0.000 2.399 158 R HA 0.162 4.502 4.340 -0.000 0.000 0.324 158 R C -0.043 176.230 176.300 -0.046 0.000 1.030 158 R CA 0.257 56.339 56.100 -0.029 0.000 0.984 158 R CB 0.052 30.341 30.300 -0.019 0.000 0.961 158 R HN 0.482 nan 8.270 nan 0.000 0.433 159 Q N 0.767 120.539 119.800 -0.048 0.000 3.232 159 Q HA 0.795 5.135 4.340 -0.000 0.000 0.348 159 Q C -0.866 175.111 176.000 -0.038 0.000 0.877 159 Q CA -1.197 54.572 55.803 -0.055 0.000 0.835 159 Q CB 0.910 29.596 28.738 -0.086 0.000 1.450 159 Q HN 0.324 nan 8.270 nan 0.000 0.471 160 K N 0.000 120.377 120.400 -0.038 0.000 2.780 160 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 160 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 160 K CB 0.000 nan 32.500 nan 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543