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 1xfy_1_P DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD QMIREADIDG DGQVNYEEFV QMMTAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.950 176.000 -0.084 0.000 1.003 3 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 3 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 4 L N 1.127 122.275 121.223 -0.125 0.000 2.578 4 L HA 0.745 5.080 4.340 -0.007 0.000 0.279 4 L C 1.282 178.111 176.870 -0.068 0.000 1.227 4 L CA 0.940 55.706 54.840 -0.124 0.000 0.900 4 L CB -0.166 41.751 42.059 -0.236 0.000 1.144 4 L HN 1.482 nan 8.230 nan 0.000 0.496 5 T N 0.694 115.229 114.554 -0.032 0.000 2.640 5 T HA 0.104 4.449 4.350 -0.007 0.000 0.316 5 T C 1.372 176.077 174.700 0.008 0.000 1.036 5 T CA 0.801 62.897 62.100 -0.007 0.000 1.009 5 T CB 0.242 69.114 68.868 0.008 0.000 1.017 5 T HN 0.987 nan 8.240 nan 0.000 0.530 6 E N 0.095 120.306 120.200 0.019 0.000 2.072 6 E HA -0.119 4.227 4.350 -0.007 0.000 0.190 6 E C 1.997 178.630 176.600 0.056 0.000 0.982 6 E CA 0.971 57.392 56.400 0.034 0.000 0.803 6 E CB -0.396 29.320 29.700 0.026 0.000 0.755 6 E HN 0.844 nan 8.360 nan 0.000 0.453 7 E N 1.250 121.479 120.200 0.048 0.000 2.130 7 E HA -0.312 4.034 4.350 -0.007 0.000 0.196 7 E C 2.193 178.851 176.600 0.096 0.000 0.998 7 E CA 1.529 57.964 56.400 0.059 0.000 0.806 7 E CB -0.053 29.674 29.700 0.045 0.000 0.738 7 E HN 0.407 nan 8.360 nan 0.000 0.459 8 Q N -0.424 119.435 119.800 0.098 0.000 2.488 8 Q HA -0.081 4.255 4.340 -0.007 0.000 0.211 8 Q C 1.621 177.762 176.000 0.234 0.000 0.967 8 Q CA 0.548 56.446 55.803 0.159 0.000 0.926 8 Q CB 0.255 29.039 28.738 0.075 0.000 0.992 8 Q HN 0.313 nan 8.270 nan 0.000 0.506 9 I N -0.642 120.030 120.570 0.170 0.000 3.039 9 I HA 0.069 4.235 4.170 -0.007 0.000 0.270 9 I C 2.123 178.415 176.117 0.291 0.000 1.150 9 I CA 0.871 62.301 61.300 0.217 0.000 1.448 9 I CB -1.344 36.734 38.000 0.129 0.000 1.197 9 I HN 0.184 nan 8.210 nan 0.000 0.450 10 A N 1.029 123.957 122.820 0.180 0.000 2.032 10 A HA -0.223 4.093 4.320 -0.007 0.000 0.221 10 A C 2.138 179.808 177.584 0.144 0.000 1.165 10 A CA 1.680 53.795 52.037 0.131 0.000 0.645 10 A CB -0.521 18.522 19.000 0.073 0.000 0.807 10 A HN 0.510 nan 8.150 nan 0.000 0.453 11 E N -0.936 119.368 120.200 0.173 0.000 2.001 11 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 11 E C 1.577 178.239 176.600 0.103 0.000 0.994 11 E CA 1.209 57.656 56.400 0.078 0.000 0.815 11 E CB -0.403 29.302 29.700 0.009 0.000 0.770 11 E HN 0.673 nan 8.360 nan 0.000 0.453 12 F N 1.758 121.815 119.950 0.178 0.000 2.323 12 F HA -0.220 4.305 4.527 -0.004 0.000 0.301 12 F C 2.312 178.402 175.800 0.483 0.000 1.060 12 F CA 1.047 59.242 58.000 0.327 0.000 1.398 12 F CB -0.196 38.919 39.000 0.191 0.000 1.075 12 F HN -0.017 nan 8.300 nan 0.000 0.540 13 K N 0.876 121.623 120.400 0.579 0.000 1.975 13 K HA -0.102 4.214 4.320 -0.007 0.000 0.210 13 K C 0.956 177.637 176.600 0.136 0.000 1.041 13 K CA 1.025 57.499 56.287 0.311 0.000 0.942 13 K CB -0.193 32.314 32.500 0.012 0.000 0.729 13 K HN 0.149 nan 8.250 nan 0.000 0.439 14 E N 0.333 120.564 120.200 0.052 0.000 3.079 14 E HA -0.062 4.284 4.350 -0.007 0.000 0.267 14 E C 0.151 176.696 176.600 -0.091 0.000 1.509 14 E CA -0.166 56.218 56.400 -0.027 0.000 1.630 14 E CB 0.289 29.966 29.700 -0.038 0.000 1.373 14 E HN 0.340 nan 8.360 nan 0.000 0.439 15 A N -0.116 122.685 122.820 -0.032 0.000 1.971 15 A HA 0.193 4.508 4.320 -0.007 0.000 0.200 15 A C 1.475 178.989 177.584 -0.117 0.000 1.658 15 A CA -0.252 51.702 52.037 -0.138 0.000 0.962 15 A CB -0.134 18.872 19.000 0.011 0.000 1.053 15 A HN 0.290 nan 8.150 nan 0.000 0.533 16 F N 1.149 120.982 119.950 -0.196 0.000 2.053 16 F HA -0.153 4.372 4.527 -0.004 0.000 0.292 16 F C 3.080 178.797 175.800 -0.139 0.000 1.125 16 F CA 1.342 59.243 58.000 -0.165 0.000 1.193 16 F CB -0.054 38.949 39.000 0.005 0.000 0.996 16 F HN 0.365 nan 8.300 nan 0.000 0.470 17 S N 1.229 117.006 115.700 0.129 0.000 2.427 17 S HA -0.362 4.104 4.470 -0.007 0.000 0.261 17 S C 2.004 176.593 174.600 -0.019 0.000 1.091 17 S CA 2.127 60.339 58.200 0.020 0.000 1.251 17 S CB -1.249 61.940 63.200 -0.020 0.000 1.160 17 S HN 0.425 nan 8.310 nan 0.000 0.436 18 L N -0.445 120.709 121.223 -0.114 0.000 2.013 18 L HA -0.053 4.282 4.340 -0.007 0.000 0.212 18 L C 0.474 177.489 176.870 0.242 0.000 1.073 18 L CA 1.458 56.261 54.840 -0.061 0.000 0.753 18 L CB -0.380 41.502 42.059 -0.295 0.000 0.890 18 L HN 0.402 nan 8.230 nan 0.000 0.432 19 F N -0.080 119.853 119.950 -0.028 0.000 2.395 19 F HA 0.333 4.857 4.527 -0.005 0.000 0.347 19 F C -0.423 175.313 175.800 -0.107 0.000 1.157 19 F CA -1.428 56.533 58.000 -0.065 0.000 1.272 19 F CB -0.199 38.757 39.000 -0.074 0.000 1.607 19 F HN -0.123 nan 8.300 nan 0.000 0.571 20 D N 1.244 121.700 120.400 0.094 0.000 2.445 20 D HA 0.144 4.780 4.640 -0.007 0.000 0.236 20 D C 0.556 176.862 176.300 0.009 0.000 1.315 20 D CA -0.086 53.915 54.000 0.002 0.000 0.924 20 D CB 0.836 41.624 40.800 -0.019 0.000 1.447 20 D HN 0.200 nan 8.370 nan 0.000 0.532 21 K N 1.036 121.435 120.400 -0.002 0.000 2.444 21 K HA 0.071 4.387 4.320 -0.007 0.000 0.193 21 K C 0.180 176.773 176.600 -0.011 0.000 1.024 21 K CA 0.152 56.437 56.287 -0.005 0.000 1.077 21 K CB 0.374 32.867 32.500 -0.013 0.000 0.833 21 K HN 0.476 nan 8.250 nan 0.000 0.517 22 D N -1.930 118.460 120.400 -0.018 0.000 2.384 22 D HA 0.226 4.862 4.640 -0.007 0.000 0.250 22 D C 0.454 176.747 176.300 -0.011 0.000 1.029 22 D CA -0.864 53.126 54.000 -0.017 0.000 0.990 22 D CB 1.357 42.142 40.800 -0.025 0.000 1.175 22 D HN -0.098 nan 8.370 nan 0.000 0.532 23 G N -0.760 108.037 108.800 -0.005 0.000 4.100 23 G HA2 0.169 4.124 3.960 -0.007 0.000 0.294 23 G HA3 0.169 4.124 3.960 -0.007 0.000 0.294 23 G C -0.071 174.834 174.900 0.008 0.000 1.040 23 G CA -0.231 44.870 45.100 0.001 0.000 0.829 23 G HN 0.481 nan 8.290 nan 0.000 0.505 24 D N 0.209 120.617 120.400 0.013 0.000 2.144 24 D HA 0.219 4.855 4.640 -0.007 0.000 0.207 24 D C 1.769 178.101 176.300 0.054 0.000 0.970 24 D CA 1.142 55.160 54.000 0.029 0.000 0.853 24 D CB -0.227 40.591 40.800 0.029 0.000 1.007 24 D HN 0.554 nan 8.370 nan 0.000 0.469 25 G N -0.484 108.366 108.800 0.082 0.000 2.165 25 G HA2 0.018 3.973 3.960 -0.007 0.000 0.144 25 G HA3 0.018 3.973 3.960 -0.007 0.000 0.144 25 G C -0.015 175.046 174.900 0.267 0.000 1.049 25 G CA -0.007 45.205 45.100 0.187 0.000 0.741 25 G HN 0.768 nan 8.290 nan 0.000 0.493 26 T N -0.747 113.860 114.554 0.088 0.000 2.881 26 T HA 0.783 5.129 4.350 -0.007 0.000 0.290 26 T C -0.076 174.516 174.700 -0.180 0.000 1.000 26 T CA -0.236 61.879 62.100 0.024 0.000 0.978 26 T CB 2.031 70.925 68.868 0.044 0.000 0.997 26 T HN 1.339 nan 8.240 nan 0.000 0.443 27 I N 0.516 120.875 120.570 -0.352 0.000 2.892 27 I HA 0.805 4.971 4.170 -0.007 0.000 0.306 27 I C 0.214 176.210 176.117 -0.203 0.000 1.078 27 I CA -1.033 60.030 61.300 -0.395 0.000 1.032 27 I CB 2.170 39.709 38.000 -0.768 0.000 1.229 27 I HN 0.740 nan 8.210 nan 0.000 0.435 28 T N 0.950 115.418 114.554 -0.143 0.000 2.849 28 T HA 0.334 4.680 4.350 -0.007 0.000 0.276 28 T C 0.940 175.611 174.700 -0.047 0.000 0.971 28 T CA 0.264 62.322 62.100 -0.070 0.000 0.949 28 T CB 1.404 70.240 68.868 -0.053 0.000 1.093 28 T HN 0.763 nan 8.240 nan 0.000 0.545 29 T N 1.546 116.091 114.554 -0.016 0.000 2.564 29 T HA -0.069 4.277 4.350 -0.007 0.000 0.259 29 T C 1.893 176.592 174.700 -0.001 0.000 1.087 29 T CA 1.900 64.002 62.100 0.004 0.000 1.184 29 T CB -0.543 68.330 68.868 0.009 0.000 0.864 29 T HN 0.778 nan 8.240 nan 0.000 0.403 30 K N 1.671 122.065 120.400 -0.010 0.000 2.137 30 K HA -0.300 4.016 4.320 -0.007 0.000 0.216 30 K C 2.183 178.772 176.600 -0.017 0.000 1.052 30 K CA 2.248 58.526 56.287 -0.016 0.000 0.939 30 K CB -0.449 32.034 32.500 -0.027 0.000 0.724 30 K HN 0.715 nan 8.250 nan 0.000 0.465 31 E N 0.928 121.112 120.200 -0.026 0.000 2.400 31 E HA -0.045 4.301 4.350 -0.007 0.000 0.195 31 E C 2.035 178.646 176.600 0.019 0.000 1.012 31 E CA 0.214 56.605 56.400 -0.014 0.000 0.875 31 E CB -0.118 29.560 29.700 -0.035 0.000 0.859 31 E HN 0.195 nan 8.360 nan 0.000 0.498 32 L N 2.205 123.426 121.223 -0.003 0.000 2.046 32 L HA 0.010 4.346 4.340 -0.007 0.000 0.208 32 L C 2.090 179.025 176.870 0.109 0.000 1.077 32 L CA 2.399 57.261 54.840 0.036 0.000 0.747 32 L CB -1.008 41.097 42.059 0.078 0.000 0.896 32 L HN 0.180 nan 8.230 nan 0.000 0.432 33 G N -1.208 107.642 108.800 0.084 0.000 2.604 33 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.216 33 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.216 33 G C 1.398 176.366 174.900 0.112 0.000 1.265 33 G CA 1.525 46.678 45.100 0.088 0.000 0.804 33 G HN 0.412 nan 8.290 nan 0.000 0.579 34 T N 0.822 115.429 114.554 0.088 0.000 2.736 34 T HA -0.235 4.111 4.350 -0.007 0.000 0.265 34 T C 2.386 177.296 174.700 0.350 0.000 1.031 34 T CA 1.553 63.722 62.100 0.115 0.000 1.155 34 T CB -0.468 68.383 68.868 -0.027 0.000 0.849 34 T HN 0.078 nan 8.240 nan 0.000 0.471 35 V N 1.348 121.471 119.914 0.349 0.000 2.223 35 V HA -0.225 3.891 4.120 -0.007 0.000 0.244 35 V C 2.488 178.683 176.094 0.169 0.000 1.045 35 V CA 2.134 64.581 62.300 0.245 0.000 1.000 35 V CB -0.643 31.233 31.823 0.089 0.000 0.635 35 V HN 0.501 nan 8.190 nan 0.000 0.445 36 M N -0.609 119.101 119.600 0.184 0.000 2.073 36 M HA -0.258 4.218 4.480 -0.007 0.000 0.258 36 M C 2.439 178.799 176.300 0.100 0.000 1.070 36 M CA 2.202 57.593 55.300 0.151 0.000 1.103 36 M CB -0.726 31.980 32.600 0.176 0.000 1.321 36 M HN 0.196 nan 8.290 nan 0.000 0.405 37 R N 0.195 120.760 120.500 0.108 0.000 2.136 37 R HA -0.187 4.148 4.340 -0.007 0.000 0.242 37 R C 2.340 178.687 176.300 0.079 0.000 1.131 37 R CA 2.428 58.575 56.100 0.078 0.000 0.937 37 R CB -0.376 29.968 30.300 0.072 0.000 0.863 37 R HN 0.251 nan 8.270 nan 0.000 0.435 38 S N 0.243 116.025 115.700 0.136 0.000 2.382 38 S HA -0.115 4.351 4.470 -0.007 0.000 0.228 38 S C 1.607 176.237 174.600 0.049 0.000 1.027 38 S CA 0.897 59.177 58.200 0.134 0.000 0.991 38 S CB -0.187 63.195 63.200 0.303 0.000 0.823 38 S HN 0.225 nan 8.310 nan 0.000 0.469 39 L N 0.763 121.995 121.223 0.015 0.000 2.275 39 L HA 0.156 4.492 4.340 -0.007 0.000 0.215 39 L C 1.259 178.105 176.870 -0.040 0.000 1.119 39 L CA 1.445 56.246 54.840 -0.066 0.000 0.790 39 L CB -0.447 41.525 42.059 -0.144 0.000 0.919 39 L HN 0.439 nan 8.230 nan 0.000 0.443 40 G N -0.622 108.177 108.800 -0.002 0.000 2.441 40 G HA2 -0.073 3.883 3.960 -0.007 0.000 0.139 40 G HA3 -0.073 3.883 3.960 -0.007 0.000 0.139 40 G C -0.378 174.525 174.900 0.006 0.000 1.067 40 G CA -0.336 44.762 45.100 -0.004 0.000 0.766 40 G HN 0.349 nan 8.290 nan 0.000 0.484 41 Q N -0.408 119.406 119.800 0.023 0.000 2.377 41 Q HA 0.418 4.754 4.340 -0.007 0.000 0.279 41 Q C -0.274 175.742 176.000 0.027 0.000 1.049 41 Q CA -1.044 54.775 55.803 0.026 0.000 0.825 41 Q CB 1.582 30.346 28.738 0.045 0.000 1.401 41 Q HN 0.076 nan 8.270 nan 0.000 0.404 42 N N 1.692 120.402 118.700 0.017 0.000 2.238 42 N HA 0.112 4.848 4.740 -0.007 0.000 0.222 42 N C -1.949 173.572 175.510 0.019 0.000 1.133 42 N CA -0.976 52.083 53.050 0.015 0.000 0.854 42 N CB 0.476 38.964 38.487 0.001 0.000 1.041 42 N HN 0.528 nan 8.380 nan 0.000 0.510 43 P HA -0.104 nan 4.420 nan 0.000 0.252 43 P C 0.021 177.338 177.300 0.027 0.000 1.136 43 P CA 0.460 63.579 63.100 0.031 0.000 0.778 43 P CB -0.443 31.286 31.700 0.048 0.000 0.722 44 T N 0.690 115.256 114.554 0.019 0.000 2.867 44 T HA -0.081 4.265 4.350 -0.007 0.000 0.290 44 T C 1.112 175.824 174.700 0.019 0.000 1.025 44 T CA -0.286 61.823 62.100 0.015 0.000 1.146 44 T CB 0.351 69.226 68.868 0.011 0.000 1.024 44 T HN 0.343 nan 8.240 nan 0.000 0.519 45 E N 2.019 122.228 120.200 0.015 0.000 2.510 45 E HA 0.010 4.355 4.350 -0.007 0.000 0.202 45 E C 1.820 178.429 176.600 0.014 0.000 1.072 45 E CA 1.001 57.410 56.400 0.015 0.000 0.883 45 E CB -0.905 28.800 29.700 0.009 0.000 0.818 45 E HN 0.869 nan 8.360 nan 0.000 0.548 46 A N 0.629 123.457 122.820 0.014 0.000 1.942 46 A HA 0.021 4.337 4.320 -0.007 0.000 0.209 46 A C 1.930 179.524 177.584 0.016 0.000 1.214 46 A CA 0.172 52.216 52.037 0.012 0.000 0.686 46 A CB 0.019 19.025 19.000 0.009 0.000 0.871 46 A HN 0.079 nan 8.150 nan 0.000 0.460 47 E N 0.114 120.325 120.200 0.018 0.000 2.409 47 E HA -0.057 4.289 4.350 -0.007 0.000 0.198 47 E C 1.522 178.140 176.600 0.030 0.000 1.024 47 E CA 0.479 56.892 56.400 0.021 0.000 0.861 47 E CB -0.160 29.553 29.700 0.021 0.000 0.788 47 E HN 0.598 nan 8.360 nan 0.000 0.521 48 L N 0.632 121.875 121.223 0.033 0.000 2.270 48 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 48 L C 2.379 179.272 176.870 0.038 0.000 1.104 48 L CA 0.332 55.198 54.840 0.044 0.000 0.804 48 L CB -0.191 41.895 42.059 0.045 0.000 0.937 48 L HN 0.050 nan 8.230 nan 0.000 0.450 49 Q N 0.972 120.789 119.800 0.027 0.000 1.942 49 Q HA -0.224 4.112 4.340 -0.007 0.000 0.203 49 Q C 1.784 177.798 176.000 0.023 0.000 0.987 49 Q CA 2.249 58.065 55.803 0.023 0.000 0.844 49 Q CB -0.795 27.953 28.738 0.017 0.000 0.911 49 Q HN 0.675 nan 8.270 nan 0.000 0.423 50 D N -0.001 120.411 120.400 0.020 0.000 2.218 50 D HA -0.146 4.490 4.640 -0.007 0.000 0.204 50 D C 1.874 178.186 176.300 0.021 0.000 0.976 50 D CA 1.012 55.023 54.000 0.017 0.000 0.853 50 D CB -0.322 40.486 40.800 0.013 0.000 0.939 50 D HN 0.178 nan 8.370 nan 0.000 0.481 51 M N -0.210 119.407 119.600 0.027 0.000 2.066 51 M HA -0.063 4.413 4.480 -0.007 0.000 0.259 51 M C 2.046 178.371 176.300 0.042 0.000 1.074 51 M CA 1.064 56.385 55.300 0.034 0.000 1.114 51 M CB -0.353 32.275 32.600 0.046 0.000 1.306 51 M HN 0.078 nan 8.290 nan 0.000 0.411 52 I N 0.818 121.418 120.570 0.050 0.000 3.083 52 I HA -0.177 3.989 4.170 -0.007 0.000 0.273 52 I C 1.573 177.712 176.117 0.038 0.000 1.297 52 I CA 1.327 62.658 61.300 0.053 0.000 1.452 52 I CB -0.603 37.428 38.000 0.053 0.000 1.078 52 I HN 0.271 nan 8.210 nan 0.000 0.484 53 N N -0.322 118.395 118.700 0.030 0.000 2.373 53 N HA -0.055 4.681 4.740 -0.007 0.000 0.181 53 N C 1.652 177.173 175.510 0.019 0.000 1.082 53 N CA 0.679 53.743 53.050 0.022 0.000 0.885 53 N CB 0.143 38.641 38.487 0.018 0.000 0.977 53 N HN 0.509 nan 8.380 nan 0.000 0.462 54 E N -0.904 119.308 120.200 0.020 0.000 2.280 54 E HA 0.049 4.395 4.350 -0.007 0.000 0.197 54 E C 0.810 177.420 176.600 0.017 0.000 0.913 54 E CA 0.116 56.525 56.400 0.015 0.000 0.995 54 E CB -0.122 29.584 29.700 0.010 0.000 0.991 54 E HN 0.048 nan 8.360 nan 0.000 0.484 55 V N 1.728 121.654 119.914 0.020 0.000 3.546 55 V HA -0.041 4.074 4.120 -0.007 0.000 0.272 55 V C -0.373 175.741 176.094 0.034 0.000 1.228 55 V CA 1.519 63.833 62.300 0.022 0.000 1.184 55 V CB -0.298 31.538 31.823 0.021 0.000 0.886 55 V HN 0.266 nan 8.190 nan 0.000 0.508 56 D N -0.460 119.960 120.400 0.034 0.000 3.171 56 D HA 0.153 4.789 4.640 -0.007 0.000 0.240 56 D C 0.393 176.712 176.300 0.031 0.000 1.432 56 D CA 0.440 54.463 54.000 0.039 0.000 0.892 56 D CB 0.719 41.551 40.800 0.055 0.000 1.499 56 D HN 0.227 nan 8.370 nan 0.000 0.597 57 A N 1.414 124.248 122.820 0.024 0.000 2.327 57 A HA 0.068 4.384 4.320 -0.007 0.000 0.228 57 A C 1.294 178.890 177.584 0.020 0.000 1.275 57 A CA -0.033 52.016 52.037 0.020 0.000 0.875 57 A CB -0.153 18.856 19.000 0.016 0.000 0.925 57 A HN 0.284 nan 8.150 nan 0.000 0.493 58 D N -0.410 120.004 120.400 0.024 0.000 2.389 58 D HA 0.187 4.823 4.640 -0.007 0.000 0.250 58 D C 1.631 177.943 176.300 0.021 0.000 1.136 58 D CA 1.473 55.487 54.000 0.024 0.000 0.945 58 D CB -0.206 40.613 40.800 0.031 0.000 0.890 58 D HN 0.537 nan 8.370 nan 0.000 0.525 59 G N 0.884 109.695 108.800 0.018 0.000 5.229 59 G HA2 -0.569 3.387 3.960 -0.007 0.000 0.250 59 G HA3 -0.569 3.387 3.960 -0.007 0.000 0.250 59 G C 1.304 176.212 174.900 0.015 0.000 1.380 59 G CA 0.841 45.950 45.100 0.015 0.000 0.933 59 G HN 0.537 nan 8.290 nan 0.000 0.731 60 N N 1.135 119.845 118.700 0.016 0.000 2.204 60 N HA 0.098 4.834 4.740 -0.007 0.000 0.192 60 N C 2.073 177.591 175.510 0.012 0.000 0.938 60 N CA 3.626 56.685 53.050 0.014 0.000 0.904 60 N CB -1.066 37.432 38.487 0.018 0.000 1.069 60 N HN 2.497 nan 8.380 nan 0.000 0.711 61 G N -1.959 106.852 108.800 0.017 0.000 2.173 61 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.174 61 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.174 61 G C -0.002 174.906 174.900 0.014 0.000 1.025 61 G CA 0.461 45.571 45.100 0.016 0.000 0.706 61 G HN 1.014 nan 8.290 nan 0.000 0.499 62 T N -1.887 112.681 114.554 0.023 0.000 2.773 62 T HA 0.863 5.209 4.350 -0.007 0.000 0.278 62 T C -0.297 174.439 174.700 0.059 0.000 1.011 62 T CA -0.895 61.216 62.100 0.018 0.000 1.014 62 T CB 2.606 71.479 68.868 0.009 0.000 1.293 62 T HN 0.809 nan 8.240 nan 0.000 0.554 63 I N 1.039 121.660 120.570 0.084 0.000 2.571 63 I HA 0.338 4.504 4.170 -0.007 0.000 0.286 63 I C -1.124 175.187 176.117 0.323 0.000 1.134 63 I CA -0.925 60.495 61.300 0.199 0.000 1.052 63 I CB 2.005 40.175 38.000 0.284 0.000 1.237 63 I HN 0.691 nan 8.210 nan 0.000 0.435 64 D N 3.234 123.802 120.400 0.281 0.000 2.371 64 D HA 0.094 4.730 4.640 -0.007 0.000 0.242 64 D C 0.836 177.390 176.300 0.423 0.000 1.218 64 D CA 0.120 54.317 54.000 0.328 0.000 0.945 64 D CB 0.838 41.758 40.800 0.201 0.000 1.137 64 D HN 0.357 nan 8.370 nan 0.000 0.464 65 F N 1.642 121.702 119.950 0.184 0.000 2.091 65 F HA -0.077 4.444 4.527 -0.009 0.000 0.299 65 F C -1.170 174.630 175.800 -0.000 0.000 1.103 65 F CA 1.113 59.045 58.000 -0.113 0.000 1.228 65 F CB -1.280 37.649 39.000 -0.119 0.000 0.984 65 F HN 0.430 nan 8.300 nan 0.000 0.477 66 P HA -0.222 nan 4.420 nan 0.000 0.213 66 P C 1.244 178.534 177.300 -0.017 0.000 1.176 66 P CA 2.323 65.435 63.100 0.020 0.000 0.919 66 P CB -0.089 31.650 31.700 0.065 0.000 0.791 67 E N -2.572 117.668 120.200 0.066 0.000 2.444 67 E HA -0.184 4.162 4.350 -0.007 0.000 0.204 67 E C 1.417 178.077 176.600 0.101 0.000 1.049 67 E CA 0.783 57.230 56.400 0.078 0.000 0.872 67 E CB -0.675 29.099 29.700 0.125 0.000 0.791 67 E HN 0.314 nan 8.360 nan 0.000 0.548 68 F N -0.610 119.247 119.950 -0.154 0.000 2.485 68 F HA 0.181 4.705 4.527 -0.004 0.000 0.274 68 F C 1.609 177.168 175.800 -0.402 0.000 0.963 68 F CA 0.170 58.021 58.000 -0.248 0.000 1.169 68 F CB -0.409 38.297 39.000 -0.490 0.000 1.145 68 F HN -0.126 nan 8.300 nan 0.000 0.682 69 L N 0.365 121.198 121.223 -0.649 0.000 2.230 69 L HA -0.334 4.002 4.340 -0.007 0.000 0.217 69 L C 2.016 178.550 176.870 -0.559 0.000 1.090 69 L CA 2.011 56.417 54.840 -0.724 0.000 0.771 69 L CB -0.873 40.885 42.059 -0.501 0.000 0.892 69 L HN 0.365 nan 8.230 nan 0.000 0.438 70 T N -1.100 113.229 114.554 -0.375 0.000 2.739 70 T HA -0.187 4.159 4.350 -0.007 0.000 0.249 70 T C 1.747 176.274 174.700 -0.288 0.000 1.050 70 T CA 1.035 62.974 62.100 -0.269 0.000 1.165 70 T CB -0.146 68.632 68.868 -0.150 0.000 0.872 70 T HN 0.260 nan 8.240 nan 0.000 0.411 71 M N 0.478 119.939 119.600 -0.232 0.000 2.195 71 M HA -0.220 4.256 4.480 -0.007 0.000 0.254 71 M C 1.728 177.868 176.300 -0.266 0.000 1.083 71 M CA 1.706 56.898 55.300 -0.180 0.000 1.069 71 M CB -0.169 32.386 32.600 -0.075 0.000 1.364 71 M HN 0.152 nan 8.290 nan 0.000 0.403 72 M N -0.129 119.171 119.600 -0.500 0.000 2.160 72 M HA 0.086 4.562 4.480 -0.007 0.000 0.264 72 M C 1.944 177.990 176.300 -0.423 0.000 1.073 72 M CA 1.348 56.331 55.300 -0.527 0.000 1.142 72 M CB -1.628 30.371 32.600 -1.002 0.000 1.358 72 M HN 0.377 nan 8.290 nan 0.000 0.422 73 A N 0.586 123.131 122.820 -0.457 0.000 2.190 73 A HA -0.040 4.276 4.320 -0.007 0.000 0.226 73 A C 1.970 179.435 177.584 -0.198 0.000 1.402 73 A CA 0.686 52.532 52.037 -0.317 0.000 1.288 73 A CB -0.988 17.834 19.000 -0.297 0.000 0.833 73 A HN 0.530 nan 8.150 nan 0.000 0.564 74 R N -1.388 119.010 120.500 -0.172 0.000 2.437 74 R HA 0.110 4.446 4.340 -0.007 0.000 0.184 74 R C 0.805 177.060 176.300 -0.075 0.000 0.850 74 R CA -0.014 56.022 56.100 -0.108 0.000 1.073 74 R CB -0.011 30.232 30.300 -0.095 0.000 1.336 74 R HN 0.207 nan 8.270 nan 0.000 0.640 75 K N 0.538 120.896 120.400 -0.071 0.000 2.459 75 K HA 0.073 4.389 4.320 -0.007 0.000 0.193 75 K C 0.575 177.161 176.600 -0.023 0.000 1.030 75 K CA 0.328 56.596 56.287 -0.032 0.000 1.026 75 K CB 0.162 32.657 32.500 -0.008 0.000 0.809 75 K HN 0.117 nan 8.250 nan 0.000 0.504 76 M N 1.059 120.629 119.600 -0.051 0.000 3.709 76 M HA 0.035 4.511 4.480 -0.007 0.000 0.202 76 M C 0.349 176.629 176.300 -0.034 0.000 1.360 76 M CA 0.335 55.614 55.300 -0.036 0.000 1.600 76 M CB -0.005 32.547 32.600 -0.080 0.000 1.061 76 M HN -0.169 nan 8.290 nan 0.000 0.575 77 K N -0.948 119.440 120.400 -0.021 0.000 2.737 77 K HA 0.198 4.514 4.320 -0.007 0.000 0.222 77 K C 1.292 177.889 176.600 -0.006 0.000 1.609 77 K CA 0.058 56.335 56.287 -0.018 0.000 0.976 77 K CB -0.142 32.343 32.500 -0.025 0.000 1.947 77 K HN 0.186 nan 8.250 nan 0.000 0.433 78 D N 0.103 120.501 120.400 -0.004 0.000 2.162 78 D HA -0.098 4.538 4.640 -0.007 0.000 0.203 78 D C 1.002 177.306 176.300 0.007 0.000 0.967 78 D CA 1.177 55.178 54.000 0.001 0.000 0.840 78 D CB 0.304 41.104 40.800 -0.001 0.000 0.972 78 D HN 0.189 nan 8.370 nan 0.000 0.482 79 T N 0.273 114.832 114.554 0.008 0.000 3.308 79 T HA -0.105 4.241 4.350 -0.007 0.000 0.255 79 T C 0.876 175.588 174.700 0.021 0.000 1.162 79 T CA 0.074 62.182 62.100 0.012 0.000 1.031 79 T CB -0.518 68.358 68.868 0.012 0.000 0.973 79 T HN 0.001 nan 8.240 nan 0.000 0.544 80 D N 0.392 120.804 120.400 0.020 0.000 2.368 80 D HA 0.028 4.663 4.640 -0.007 0.000 0.250 80 D C 1.289 177.611 176.300 0.036 0.000 1.142 80 D CA 0.105 54.121 54.000 0.026 0.000 0.925 80 D CB -0.068 40.743 40.800 0.018 0.000 0.896 80 D HN 0.420 nan 8.370 nan 0.000 0.525 81 S N -0.251 115.471 115.700 0.036 0.000 2.561 81 S HA -0.103 4.362 4.470 -0.007 0.000 0.225 81 S C 1.658 176.299 174.600 0.068 0.000 0.977 81 S CA -0.006 58.221 58.200 0.046 0.000 0.926 81 S CB 0.213 63.433 63.200 0.033 0.000 0.769 81 S HN 0.470 nan 8.310 nan 0.000 0.533 82 E N 1.612 121.852 120.200 0.068 0.000 2.169 82 E HA -0.308 4.038 4.350 -0.007 0.000 0.202 82 E C 1.734 178.413 176.600 0.133 0.000 1.016 82 E CA 1.575 58.034 56.400 0.098 0.000 0.817 82 E CB -0.040 29.712 29.700 0.086 0.000 0.736 82 E HN 0.565 nan 8.360 nan 0.000 0.462 83 E N -0.221 120.039 120.200 0.100 0.000 2.042 83 E HA -0.123 4.223 4.350 -0.007 0.000 0.189 83 E C 1.902 178.571 176.600 0.115 0.000 0.974 83 E CA 0.993 57.450 56.400 0.095 0.000 0.806 83 E CB 0.046 29.783 29.700 0.062 0.000 0.769 83 E HN 0.143 nan 8.360 nan 0.000 0.451 84 E N 0.632 120.893 120.200 0.102 0.000 2.086 84 E HA -0.235 4.111 4.350 -0.007 0.000 0.205 84 E C 1.937 178.639 176.600 0.168 0.000 1.027 84 E CA 1.395 57.862 56.400 0.111 0.000 0.830 84 E CB -0.287 29.466 29.700 0.088 0.000 0.751 84 E HN 0.326 nan 8.360 nan 0.000 0.456 85 I N 0.049 120.728 120.570 0.182 0.000 2.208 85 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 85 I C 2.548 178.932 176.117 0.446 0.000 1.097 85 I CA 1.309 62.767 61.300 0.262 0.000 1.363 85 I CB -0.254 37.848 38.000 0.171 0.000 1.051 85 I HN 0.069 nan 8.210 nan 0.000 0.413 86 R N 1.171 121.895 120.500 0.374 0.000 2.280 86 R HA -0.106 4.230 4.340 -0.007 0.000 0.207 86 R C 1.600 178.047 176.300 0.244 0.000 1.043 86 R CA 1.016 57.323 56.100 0.345 0.000 1.006 86 R CB 0.075 30.406 30.300 0.052 0.000 0.885 86 R HN 0.457 nan 8.270 nan 0.000 0.467 87 E N -0.415 119.923 120.200 0.231 0.000 2.307 87 E HA 0.049 4.395 4.350 -0.007 0.000 0.195 87 E C 1.801 178.540 176.600 0.231 0.000 0.975 87 E CA 0.496 57.001 56.400 0.175 0.000 0.878 87 E CB 0.252 30.024 29.700 0.120 0.000 0.845 87 E HN 0.383 nan 8.360 nan 0.000 0.488 88 A N 1.581 124.599 122.820 0.331 0.000 1.858 88 A HA -0.198 4.118 4.320 -0.007 0.000 0.216 88 A C 1.968 179.808 177.584 0.426 0.000 1.190 88 A CA 1.136 53.438 52.037 0.442 0.000 0.617 88 A CB -0.846 18.457 19.000 0.506 0.000 0.827 88 A HN 0.302 nan 8.150 nan 0.000 0.443 89 F N 0.909 120.996 119.950 0.228 0.000 2.043 89 F HA -0.266 4.257 4.527 -0.007 0.000 0.297 89 F C 2.488 178.204 175.800 -0.140 0.000 1.118 89 F CA 2.347 60.119 58.000 -0.380 0.000 1.202 89 F CB -0.241 38.574 39.000 -0.308 0.000 0.965 89 F HN 0.120 nan 8.300 nan 0.000 0.482 90 R N -0.180 120.359 120.500 0.066 0.000 2.159 90 R HA -0.139 4.197 4.340 -0.007 0.000 0.237 90 R C 2.118 178.368 176.300 -0.083 0.000 1.131 90 R CA 1.351 57.431 56.100 -0.035 0.000 0.982 90 R CB -0.848 29.489 30.300 0.061 0.000 0.868 90 R HN 0.308 nan 8.270 nan 0.000 0.453 91 V N 0.681 120.606 119.914 0.018 0.000 2.237 91 V HA -0.248 3.868 4.120 -0.007 0.000 0.245 91 V C 2.004 178.077 176.094 -0.036 0.000 1.046 91 V CA 1.879 64.187 62.300 0.015 0.000 1.007 91 V CB -0.534 31.331 31.823 0.070 0.000 0.638 91 V HN 0.101 nan 8.190 nan 0.000 0.445 92 F N 0.499 120.309 119.950 -0.233 0.000 2.134 92 F HA -0.104 4.418 4.527 -0.007 0.000 0.299 92 F C 1.616 177.244 175.800 -0.286 0.000 1.097 92 F CA 1.219 59.080 58.000 -0.232 0.000 1.264 92 F CB -0.733 38.117 39.000 -0.250 0.000 1.001 92 F HN 0.200 nan 8.300 nan 0.000 0.479 93 D N 1.321 121.549 120.400 -0.286 0.000 2.738 93 D HA -0.077 4.559 4.640 -0.007 0.000 0.226 93 D C 1.317 177.549 176.300 -0.113 0.000 1.070 93 D CA 0.206 54.034 54.000 -0.286 0.000 1.153 93 D CB -0.254 40.247 40.800 -0.498 0.000 1.141 93 D HN -0.044 nan 8.370 nan 0.000 0.459 94 K N 0.818 121.191 120.400 -0.046 0.000 2.366 94 K HA -0.159 4.157 4.320 -0.007 0.000 0.202 94 K C 0.912 177.510 176.600 -0.002 0.000 1.045 94 K CA 1.212 57.495 56.287 -0.006 0.000 0.934 94 K CB 0.077 32.616 32.500 0.065 0.000 0.746 94 K HN 0.630 nan 8.250 nan 0.000 0.470 95 D N -2.578 117.818 120.400 -0.006 0.000 2.479 95 D HA 0.061 4.697 4.640 -0.007 0.000 0.216 95 D C 1.147 177.451 176.300 0.008 0.000 1.110 95 D CA 0.849 54.850 54.000 0.003 0.000 0.841 95 D CB 0.464 41.269 40.800 0.010 0.000 1.040 95 D HN 0.151 nan 8.370 nan 0.000 0.505 96 G N 2.110 110.912 108.800 0.004 0.000 2.179 96 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.220 96 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.220 96 G C 0.629 175.550 174.900 0.035 0.000 0.990 96 G CA 0.204 45.312 45.100 0.013 0.000 0.646 96 G HN 0.561 nan 8.290 nan 0.000 0.517 97 N N 0.841 119.579 118.700 0.063 0.000 2.501 97 N HA 0.286 5.022 4.740 -0.007 0.000 0.195 97 N C 1.750 177.329 175.510 0.115 0.000 1.213 97 N CA 0.638 53.763 53.050 0.126 0.000 0.864 97 N CB -0.082 38.513 38.487 0.179 0.000 0.999 97 N HN 1.381 nan 8.380 nan 0.000 0.454 98 G N -0.131 108.691 108.800 0.036 0.000 2.205 98 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.269 98 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.269 98 G C -0.414 174.432 174.900 -0.091 0.000 0.977 98 G CA 0.669 45.751 45.100 -0.030 0.000 0.652 98 G HN 0.567 nan 8.290 nan 0.000 0.539 99 Y N -0.940 119.473 120.300 0.188 0.000 2.462 99 Y HA 0.657 5.203 4.550 -0.006 0.000 0.346 99 Y C 0.626 176.554 175.900 0.047 0.000 0.976 99 Y CA -1.228 56.980 58.100 0.181 0.000 1.044 99 Y CB 1.550 40.076 38.460 0.110 0.000 1.230 99 Y HN 0.052 nan 8.280 nan 0.000 0.455 100 I N 3.195 123.885 120.570 0.200 0.000 2.353 100 I HA 0.314 4.480 4.170 -0.007 0.000 0.293 100 I C -0.377 175.808 176.117 0.113 0.000 0.992 100 I CA -0.250 61.070 61.300 0.033 0.000 1.268 100 I CB 1.078 39.041 38.000 -0.062 0.000 1.387 100 I HN 0.627 nan 8.210 nan 0.000 0.478 101 S N 4.383 120.136 115.700 0.088 0.000 2.503 101 S HA 0.548 5.013 4.470 -0.007 0.000 0.301 101 S C 0.798 175.448 174.600 0.083 0.000 1.087 101 S CA -0.461 57.788 58.200 0.080 0.000 1.042 101 S CB 1.956 65.192 63.200 0.060 0.000 1.043 101 S HN 0.728 nan 8.310 nan 0.000 0.489 102 A N 2.457 125.322 122.820 0.075 0.000 2.009 102 A HA -0.041 4.275 4.320 -0.007 0.000 0.222 102 A C 2.272 179.903 177.584 0.079 0.000 1.175 102 A CA 2.294 54.378 52.037 0.078 0.000 0.651 102 A CB -1.634 17.401 19.000 0.059 0.000 0.815 102 A HN 1.425 nan 8.150 nan 0.000 0.459 103 A N 0.822 123.679 122.820 0.063 0.000 1.837 103 A HA -0.264 4.052 4.320 -0.007 0.000 0.216 103 A C 1.958 179.601 177.584 0.098 0.000 1.210 103 A CA 2.010 54.081 52.037 0.056 0.000 0.632 103 A CB -0.943 18.072 19.000 0.024 0.000 0.843 103 A HN 0.769 nan 8.150 nan 0.000 0.448 104 E N -0.269 119.992 120.200 0.102 0.000 2.160 104 E HA -0.211 4.135 4.350 -0.007 0.000 0.195 104 E C 1.896 178.595 176.600 0.164 0.000 0.991 104 E CA 1.356 57.845 56.400 0.148 0.000 0.810 104 E CB -0.558 29.205 29.700 0.105 0.000 0.742 104 E HN 0.446 nan 8.360 nan 0.000 0.466 105 L N 2.027 123.357 121.223 0.178 0.000 1.970 105 L HA -0.192 4.144 4.340 -0.007 0.000 0.212 105 L C 2.657 179.628 176.870 0.168 0.000 1.071 105 L CA 1.999 56.987 54.840 0.247 0.000 0.751 105 L CB -0.635 41.545 42.059 0.202 0.000 0.889 105 L HN 0.035 nan 8.230 nan 0.000 0.432 106 R N -1.125 119.452 120.500 0.127 0.000 2.083 106 R HA -0.276 4.060 4.340 -0.007 0.000 0.237 106 R C 2.384 178.733 176.300 0.082 0.000 1.137 106 R CA 1.925 58.082 56.100 0.094 0.000 0.951 106 R CB -0.875 29.476 30.300 0.085 0.000 0.851 106 R HN 0.656 nan 8.270 nan 0.000 0.434 107 H N -0.142 118.931 119.070 0.006 0.000 2.561 107 H HA -0.051 4.501 4.556 -0.007 0.000 0.289 107 H C 1.188 176.481 175.328 -0.059 0.000 1.054 107 H CA 1.510 57.545 56.048 -0.022 0.000 1.210 107 H CB 0.241 29.990 29.762 -0.022 0.000 1.353 107 H HN 0.080 nan 8.280 nan 0.000 0.601 108 V N -1.460 118.332 119.914 -0.204 0.000 3.350 108 V HA -0.026 4.089 4.120 -0.007 0.000 0.246 108 V C 2.077 178.027 176.094 -0.239 0.000 1.363 108 V CA 0.363 62.450 62.300 -0.355 0.000 1.162 108 V CB 0.043 31.569 31.823 -0.495 0.000 0.947 108 V HN 0.241 nan 8.190 nan 0.000 0.454 109 M N 1.796 121.338 119.600 -0.097 0.000 2.149 109 M HA -0.151 4.325 4.480 -0.007 0.000 0.261 109 M C 2.446 178.720 176.300 -0.043 0.000 1.064 109 M CA 2.613 57.903 55.300 -0.017 0.000 1.102 109 M CB -1.258 31.380 32.600 0.063 0.000 1.369 109 M HN 0.724 nan 8.290 nan 0.000 0.408 110 T N -2.105 112.414 114.554 -0.058 0.000 2.668 110 T HA -0.117 4.229 4.350 -0.007 0.000 0.262 110 T C 1.677 176.329 174.700 -0.080 0.000 1.045 110 T CA 1.675 63.745 62.100 -0.050 0.000 1.152 110 T CB -0.904 67.944 68.868 -0.032 0.000 0.864 110 T HN 0.456 nan 8.240 nan 0.000 0.419 111 N N 1.232 119.848 118.700 -0.141 0.000 2.132 111 N HA -0.067 4.669 4.740 -0.007 0.000 0.191 111 N C 1.008 176.456 175.510 -0.104 0.000 1.015 111 N CA 1.058 54.024 53.050 -0.140 0.000 0.864 111 N CB -0.445 37.913 38.487 -0.215 0.000 1.006 111 N HN 0.325 nan 8.380 nan 0.000 0.430 112 L N 0.472 121.632 121.223 -0.105 0.000 2.718 112 L HA 0.141 4.477 4.340 -0.007 0.000 0.242 112 L C 1.246 178.091 176.870 -0.041 0.000 1.203 112 L CA 0.090 54.887 54.840 -0.072 0.000 1.011 112 L CB -0.234 41.782 42.059 -0.072 0.000 1.250 112 L HN 0.185 nan 8.230 nan 0.000 0.437 113 G N -0.468 108.308 108.800 -0.040 0.000 2.155 113 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.257 113 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.257 113 G C 0.161 175.054 174.900 -0.012 0.000 0.983 113 G CA 0.311 45.397 45.100 -0.023 0.000 0.676 113 G HN 0.396 nan 8.290 nan 0.000 0.528 114 E N 0.492 120.684 120.200 -0.012 0.000 2.166 114 E HA 0.613 4.959 4.350 -0.007 0.000 0.275 114 E C -0.106 176.497 176.600 0.005 0.000 0.941 114 E CA -0.992 55.410 56.400 0.003 0.000 0.784 114 E CB 0.586 30.294 29.700 0.014 0.000 1.115 114 E HN 0.014 nan 8.360 nan 0.000 0.399 115 K N 4.587 124.993 120.400 0.010 0.000 2.264 115 K HA 0.388 4.704 4.320 -0.007 0.000 0.277 115 K C -0.530 176.082 176.600 0.020 0.000 1.067 115 K CA -0.354 55.941 56.287 0.013 0.000 0.900 115 K CB 0.462 32.968 32.500 0.010 0.000 1.124 115 K HN 0.581 nan 8.250 nan 0.000 0.469 116 L N 1.395 122.633 121.223 0.025 0.000 2.346 116 L HA 0.360 4.696 4.340 -0.007 0.000 0.274 116 L C 0.596 177.484 176.870 0.029 0.000 1.007 116 L CA -0.889 53.969 54.840 0.031 0.000 0.818 116 L CB 2.125 44.209 42.059 0.042 0.000 1.284 116 L HN 0.521 nan 8.230 nan 0.000 0.424 117 T N -1.546 113.025 114.554 0.027 0.000 2.832 117 T HA 0.032 4.378 4.350 -0.007 0.000 0.296 117 T C 0.821 175.537 174.700 0.027 0.000 0.968 117 T CA -0.452 61.662 62.100 0.024 0.000 1.107 117 T CB 0.814 69.694 68.868 0.020 0.000 0.916 117 T HN 0.648 nan 8.240 nan 0.000 0.517 118 D N 2.325 122.741 120.400 0.026 0.000 2.322 118 D HA -0.128 4.508 4.640 -0.007 0.000 0.210 118 D C 1.601 177.916 176.300 0.025 0.000 0.983 118 D CA 1.218 55.234 54.000 0.027 0.000 0.902 118 D CB 0.338 41.151 40.800 0.022 0.000 0.905 118 D HN 0.690 nan 8.370 nan 0.000 0.483 119 E N -0.093 120.121 120.200 0.023 0.000 2.140 119 E HA -0.030 4.316 4.350 -0.007 0.000 0.191 119 E C 1.941 178.555 176.600 0.024 0.000 0.973 119 E CA 0.378 56.791 56.400 0.021 0.000 0.829 119 E CB -0.342 29.368 29.700 0.017 0.000 0.781 119 E HN 0.495 nan 8.360 nan 0.000 0.466 120 E N 0.807 121.023 120.200 0.027 0.000 2.076 120 E HA -0.050 4.296 4.350 -0.007 0.000 0.190 120 E C 2.199 178.822 176.600 0.038 0.000 0.979 120 E CA 0.596 57.014 56.400 0.030 0.000 0.807 120 E CB 0.198 29.916 29.700 0.029 0.000 0.761 120 E HN -0.022 nan 8.360 nan 0.000 0.454 121 V N 2.046 121.987 119.914 0.044 0.000 2.407 121 V HA -0.222 3.894 4.120 -0.007 0.000 0.248 121 V C 1.609 177.735 176.094 0.052 0.000 1.055 121 V CA 1.706 64.040 62.300 0.057 0.000 1.049 121 V CB -0.296 31.566 31.823 0.064 0.000 0.662 121 V HN 0.206 nan 8.190 nan 0.000 0.455 122 D N -0.884 119.541 120.400 0.042 0.000 2.378 122 D HA -0.089 4.547 4.640 -0.007 0.000 0.227 122 D C 2.022 178.342 176.300 0.033 0.000 1.012 122 D CA 0.496 54.518 54.000 0.036 0.000 0.905 122 D CB 0.238 41.055 40.800 0.028 0.000 0.895 122 D HN 0.370 nan 8.370 nan 0.000 0.532 123 Q N -0.463 119.358 119.800 0.034 0.000 2.394 123 Q HA 0.141 4.476 4.340 -0.007 0.000 0.218 123 Q C 1.956 177.976 176.000 0.032 0.000 0.907 123 Q CA 0.169 55.989 55.803 0.029 0.000 0.919 123 Q CB 0.424 29.176 28.738 0.025 0.000 1.051 123 Q HN 0.305 nan 8.270 nan 0.000 0.538 124 M N -0.013 119.612 119.600 0.041 0.000 2.085 124 M HA -0.127 4.349 4.480 -0.007 0.000 0.258 124 M C 2.062 178.392 176.300 0.050 0.000 1.089 124 M CA 1.039 56.365 55.300 0.044 0.000 1.123 124 M CB -0.468 32.167 32.600 0.058 0.000 1.284 124 M HN 0.046 nan 8.290 nan 0.000 0.421 125 I N 0.362 120.970 120.570 0.064 0.000 2.203 125 I HA -0.460 3.706 4.170 -0.007 0.000 0.237 125 I C 2.527 178.678 176.117 0.056 0.000 0.993 125 I CA 2.077 63.419 61.300 0.070 0.000 1.277 125 I CB -1.356 36.684 38.000 0.068 0.000 0.984 125 I HN 0.480 nan 8.210 nan 0.000 0.402 126 R N 0.632 121.157 120.500 0.042 0.000 2.143 126 R HA -0.276 4.059 4.340 -0.007 0.000 0.239 126 R C 2.265 178.583 176.300 0.030 0.000 1.126 126 R CA 2.573 58.692 56.100 0.032 0.000 0.927 126 R CB -0.503 29.812 30.300 0.025 0.000 0.860 126 R HN 0.506 nan 8.270 nan 0.000 0.433 127 E N -0.812 119.404 120.200 0.027 0.000 2.333 127 E HA -0.155 4.191 4.350 -0.007 0.000 0.198 127 E C 1.381 177.993 176.600 0.021 0.000 1.007 127 E CA 0.993 57.405 56.400 0.020 0.000 0.845 127 E CB 0.023 29.732 29.700 0.015 0.000 0.766 127 E HN 0.534 nan 8.360 nan 0.000 0.507 128 A N 0.559 123.400 122.820 0.034 0.000 2.044 128 A HA -0.021 4.295 4.320 -0.007 0.000 0.213 128 A C 0.912 178.529 177.584 0.055 0.000 1.169 128 A CA 0.203 52.266 52.037 0.042 0.000 0.724 128 A CB 0.146 19.186 19.000 0.066 0.000 0.840 128 A HN 0.204 nan 8.150 nan 0.000 0.463 129 D N 0.106 120.539 120.400 0.056 0.000 2.317 129 D HA 0.281 4.917 4.640 -0.007 0.000 0.252 129 D C 0.856 177.179 176.300 0.038 0.000 1.174 129 D CA -0.117 53.918 54.000 0.058 0.000 0.866 129 D CB 0.524 41.357 40.800 0.054 0.000 1.127 129 D HN 0.281 nan 8.370 nan 0.000 0.467 130 I N 2.118 122.710 120.570 0.038 0.000 2.731 130 I HA -0.074 4.092 4.170 -0.007 0.000 0.260 130 I C 1.310 177.440 176.117 0.022 0.000 1.138 130 I CA 0.345 61.659 61.300 0.024 0.000 1.461 130 I CB 0.051 38.062 38.000 0.017 0.000 1.128 130 I HN 0.419 nan 8.210 nan 0.000 0.438 131 D N 0.382 120.800 120.400 0.030 0.000 2.349 131 D HA 0.091 4.727 4.640 -0.007 0.000 0.214 131 D C 1.510 177.820 176.300 0.016 0.000 1.063 131 D CA 0.772 54.786 54.000 0.024 0.000 0.847 131 D CB 0.481 41.300 40.800 0.033 0.000 0.933 131 D HN 0.363 nan 8.370 nan 0.000 0.513 132 G N 2.137 110.946 108.800 0.016 0.000 2.267 132 G HA2 -0.386 3.569 3.960 -0.007 0.000 0.257 132 G HA3 -0.386 3.569 3.960 -0.007 0.000 0.257 132 G C 0.796 175.693 174.900 -0.003 0.000 0.998 132 G CA 0.590 45.694 45.100 0.007 0.000 0.620 132 G HN 0.466 nan 8.290 nan 0.000 0.529 133 D N 0.762 121.154 120.400 -0.013 0.000 2.271 133 D HA 0.192 4.828 4.640 -0.007 0.000 0.207 133 D C 1.887 178.161 176.300 -0.042 0.000 0.983 133 D CA 1.629 55.602 54.000 -0.046 0.000 0.878 133 D CB -1.068 39.671 40.800 -0.101 0.000 0.920 133 D HN 1.920 nan 8.370 nan 0.000 0.479 134 G N 0.569 109.362 108.800 -0.012 0.000 2.255 134 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.239 134 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.239 134 G C -0.370 174.534 174.900 0.007 0.000 1.083 134 G CA 0.088 45.188 45.100 -0.000 0.000 0.826 134 G HN 0.774 nan 8.290 nan 0.000 0.493 135 Q N -2.231 117.587 119.800 0.031 0.000 2.518 135 Q HA 0.515 4.850 4.340 -0.007 0.000 0.254 135 Q C -0.449 175.651 176.000 0.167 0.000 0.962 135 Q CA -0.851 55.001 55.803 0.081 0.000 0.982 135 Q CB 1.343 30.100 28.738 0.032 0.000 1.516 135 Q HN 1.326 nan 8.270 nan 0.000 0.426 136 V N 0.677 120.718 119.914 0.212 0.000 2.583 136 V HA 0.564 4.680 4.120 -0.007 0.000 0.287 136 V C -0.274 176.056 176.094 0.393 0.000 1.051 136 V CA -0.212 62.249 62.300 0.267 0.000 1.010 136 V CB 0.511 32.505 31.823 0.285 0.000 0.988 136 V HN 0.898 nan 8.190 nan 0.000 0.478 137 N N 3.030 121.929 118.700 0.331 0.000 2.563 137 N HA 0.278 5.013 4.740 -0.007 0.000 0.288 137 N C 0.538 176.010 175.510 -0.063 0.000 1.246 137 N CA -0.647 52.527 53.050 0.206 0.000 0.946 137 N CB 0.269 38.834 38.487 0.130 0.000 1.213 137 N HN 0.625 nan 8.380 nan 0.000 0.578 138 Y N 0.264 120.113 120.300 -0.752 0.000 2.053 138 Y HA -0.241 4.305 4.550 -0.007 0.000 0.277 138 Y C 1.684 177.408 175.900 -0.293 0.000 1.159 138 Y CA 2.335 59.806 58.100 -1.047 0.000 1.125 138 Y CB -0.566 37.286 38.460 -1.012 0.000 0.969 138 Y HN 0.693 nan 8.280 nan 0.000 0.492 139 E N 0.436 120.403 120.200 -0.388 0.000 2.065 139 E HA -0.245 4.101 4.350 -0.007 0.000 0.201 139 E C 2.121 178.608 176.600 -0.188 0.000 1.016 139 E CA 2.163 58.371 56.400 -0.320 0.000 0.818 139 E CB -0.348 29.270 29.700 -0.137 0.000 0.749 139 E HN 0.665 nan 8.360 nan 0.000 0.453 140 E N -0.660 119.507 120.200 -0.056 0.000 2.110 140 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 140 E C 1.813 178.439 176.600 0.043 0.000 0.988 140 E CA 0.817 57.227 56.400 0.015 0.000 0.804 140 E CB -0.204 29.548 29.700 0.087 0.000 0.745 140 E HN 0.199 nan 8.360 nan 0.000 0.458 141 F N 0.899 120.782 119.950 -0.111 0.000 2.113 141 F HA -0.185 4.337 4.527 -0.008 0.000 0.297 141 F C 2.101 177.811 175.800 -0.150 0.000 1.103 141 F CA 0.981 58.943 58.000 -0.064 0.000 1.248 141 F CB -0.236 38.821 39.000 0.095 0.000 0.999 141 F HN -0.205 nan 8.300 nan 0.000 0.475 142 V N 0.577 120.383 119.914 -0.179 0.000 2.469 142 V HA -0.309 3.807 4.120 -0.007 0.000 0.251 142 V C 2.388 178.351 176.094 -0.218 0.000 1.064 142 V CA 1.884 64.007 62.300 -0.294 0.000 1.066 142 V CB -0.793 30.720 31.823 -0.517 0.000 0.667 142 V HN 0.389 nan 8.190 nan 0.000 0.461 143 Q N -0.866 118.829 119.800 -0.176 0.000 1.994 143 Q HA -0.157 4.179 4.340 -0.007 0.000 0.198 143 Q C 2.332 178.253 176.000 -0.133 0.000 0.976 143 Q CA 1.595 57.323 55.803 -0.125 0.000 0.828 143 Q CB -0.589 28.097 28.738 -0.087 0.000 0.894 143 Q HN 0.546 nan 8.270 nan 0.000 0.432 144 M N 0.130 119.644 119.600 -0.143 0.000 2.116 144 M HA -0.254 4.222 4.480 -0.007 0.000 0.255 144 M C 1.993 178.169 176.300 -0.207 0.000 1.075 144 M CA 1.760 56.965 55.300 -0.158 0.000 1.087 144 M CB -0.323 32.176 32.600 -0.167 0.000 1.340 144 M HN 0.201 nan 8.290 nan 0.000 0.402 145 M N 0.195 119.612 119.600 -0.305 0.000 2.074 145 M HA -0.117 4.358 4.480 -0.007 0.000 0.258 145 M C 2.367 178.572 176.300 -0.158 0.000 1.083 145 M CA 2.738 57.868 55.300 -0.283 0.000 1.128 145 M CB -0.957 31.412 32.600 -0.384 0.000 1.301 145 M HN 0.557 nan 8.290 nan 0.000 0.417 146 T N -0.336 114.139 114.554 -0.132 0.000 2.614 146 T HA 0.039 4.385 4.350 -0.007 0.000 0.263 146 T C 1.134 175.796 174.700 -0.064 0.000 1.055 146 T CA 0.720 62.773 62.100 -0.079 0.000 1.162 146 T CB -1.573 67.256 68.868 -0.065 0.000 0.863 146 T HN 0.515 nan 8.240 nan 0.000 0.414 147 A N 3.103 125.884 122.820 -0.066 0.000 2.558 147 A HA 0.194 4.510 4.320 -0.007 0.000 0.262 147 A C 0.603 178.160 177.584 -0.045 0.000 1.049 147 A CA 0.110 52.119 52.037 -0.048 0.000 0.804 147 A CB -0.625 18.346 19.000 -0.049 0.000 0.957 147 A HN 0.702 nan 8.150 nan 0.000 0.520 148 K N 0.000 120.381 120.400 -0.031 0.000 2.780 148 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 148 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 148 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543