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 1xfu_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 0.000 175.942 176.000 -0.097 0.000 1.003 3 Q CA 0.000 55.752 55.803 -0.085 0.000 1.022 3 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 4 L N 0.617 121.753 121.223 -0.144 0.000 2.525 4 L HA 0.797 5.131 4.340 -0.009 0.000 0.278 4 L C 1.240 178.046 176.870 -0.107 0.000 1.218 4 L CA 0.838 55.580 54.840 -0.164 0.000 0.878 4 L CB 0.025 41.898 42.059 -0.310 0.000 1.127 4 L HN 1.181 nan 8.230 nan 0.000 0.492 5 T N 0.713 115.227 114.554 -0.067 0.000 2.724 5 T HA 0.125 4.470 4.350 -0.009 0.000 0.324 5 T C 1.450 176.134 174.700 -0.026 0.000 1.071 5 T CA 0.751 62.831 62.100 -0.034 0.000 1.061 5 T CB 0.263 69.125 68.868 -0.009 0.000 0.990 5 T HN 1.045 nan 8.240 nan 0.000 0.543 6 E N 1.100 121.295 120.200 -0.008 0.000 2.051 6 E HA -0.203 4.142 4.350 -0.009 0.000 0.192 6 E C 1.959 178.580 176.600 0.036 0.000 0.991 6 E CA 1.609 58.013 56.400 0.007 0.000 0.799 6 E CB -0.412 29.294 29.700 0.011 0.000 0.748 6 E HN 0.855 nan 8.360 nan 0.000 0.449 7 E N 0.814 121.039 120.200 0.041 0.000 2.171 7 E HA -0.320 4.024 4.350 -0.009 0.000 0.197 7 E C 2.042 178.709 176.600 0.111 0.000 0.997 7 E CA 1.397 57.838 56.400 0.068 0.000 0.810 7 E CB -0.074 29.660 29.700 0.056 0.000 0.738 7 E HN 0.454 nan 8.360 nan 0.000 0.467 8 Q N -0.332 119.516 119.800 0.081 0.000 2.515 8 Q HA -0.043 4.292 4.340 -0.009 0.000 0.214 8 Q C 1.252 177.326 176.000 0.123 0.000 0.971 8 Q CA 0.235 56.102 55.803 0.107 0.000 0.952 8 Q CB 0.289 28.993 28.738 -0.057 0.000 0.999 8 Q HN 0.323 nan 8.270 nan 0.000 0.524 9 I N -1.363 119.287 120.570 0.134 0.000 3.345 9 I HA 0.110 4.274 4.170 -0.009 0.000 0.258 9 I C 2.136 178.394 176.117 0.236 0.000 1.134 9 I CA 0.919 62.313 61.300 0.157 0.000 1.457 9 I CB -1.660 36.378 38.000 0.064 0.000 1.425 9 I HN 0.159 nan 8.210 nan 0.000 0.461 10 A N 1.551 124.470 122.820 0.165 0.000 1.909 10 A HA -0.289 4.025 4.320 -0.009 0.000 0.221 10 A C 2.190 179.886 177.584 0.187 0.000 1.223 10 A CA 2.500 54.627 52.037 0.151 0.000 0.658 10 A CB -0.944 18.121 19.000 0.109 0.000 0.831 10 A HN 0.569 nan 8.150 nan 0.000 0.462 11 E N -1.153 119.173 120.200 0.210 0.000 2.000 11 E HA -0.180 4.164 4.350 -0.009 0.000 0.199 11 E C 1.551 178.270 176.600 0.197 0.000 1.011 11 E CA 1.364 57.866 56.400 0.169 0.000 0.836 11 E CB -0.444 29.351 29.700 0.159 0.000 0.778 11 E HN 0.660 nan 8.360 nan 0.000 0.462 12 F N 0.599 120.657 119.950 0.180 0.000 2.500 12 F HA -0.202 4.322 4.527 -0.004 0.000 0.294 12 F C 1.904 177.947 175.800 0.404 0.000 1.101 12 F CA 0.717 58.914 58.000 0.330 0.000 1.484 12 F CB -0.041 39.105 39.000 0.243 0.000 1.110 12 F HN -0.059 nan 8.300 nan 0.000 0.603 13 K N -0.953 119.683 120.400 0.393 0.000 2.494 13 K HA 0.083 4.397 4.320 -0.009 0.000 0.201 13 K C 1.636 178.408 176.600 0.287 0.000 1.338 13 K CA 0.137 56.653 56.287 0.382 0.000 0.935 13 K CB -0.282 32.413 32.500 0.324 0.000 1.514 13 K HN -0.219 nan 8.250 nan 0.000 0.490 14 E N 0.450 120.774 120.200 0.206 0.000 2.448 14 E HA -0.115 4.229 4.350 -0.009 0.000 0.203 14 E C 0.817 177.495 176.600 0.131 0.000 1.046 14 E CA 0.966 57.455 56.400 0.148 0.000 0.871 14 E CB 0.261 30.031 29.700 0.116 0.000 0.790 14 E HN 0.307 nan 8.360 nan 0.000 0.545 15 A N -0.783 122.114 122.820 0.127 0.000 2.074 15 A HA 0.053 4.367 4.320 -0.009 0.000 0.200 15 A C 1.581 179.174 177.584 0.015 0.000 1.335 15 A CA -0.270 51.801 52.037 0.056 0.000 0.922 15 A CB -0.343 18.622 19.000 -0.058 0.000 0.972 15 A HN 0.252 nan 8.150 nan 0.000 0.475 16 F N 1.663 121.548 119.950 -0.108 0.000 2.293 16 F HA -0.066 4.457 4.527 -0.007 0.000 0.300 16 F C 2.104 177.826 175.800 -0.131 0.000 1.086 16 F CA 1.895 59.729 58.000 -0.276 0.000 1.375 16 F CB 0.052 38.854 39.000 -0.331 0.000 1.045 16 F HN 0.179 nan 8.300 nan 0.000 0.516 17 S N 0.786 116.434 115.700 -0.086 0.000 2.355 17 S HA -0.028 4.437 4.470 -0.009 0.000 0.216 17 S C 2.058 176.611 174.600 -0.079 0.000 1.037 17 S CA 0.610 58.736 58.200 -0.122 0.000 0.955 17 S CB -0.752 62.505 63.200 0.095 0.000 0.877 17 S HN 0.403 nan 8.310 nan 0.000 0.488 18 L N 0.419 121.676 121.223 0.057 0.000 2.151 18 L HA -0.205 4.129 4.340 -0.009 0.000 0.219 18 L C 0.637 177.444 176.870 -0.104 0.000 1.083 18 L CA 1.778 56.646 54.840 0.046 0.000 0.782 18 L CB -0.298 41.894 42.059 0.220 0.000 0.891 18 L HN 0.314 nan 8.230 nan 0.000 0.439 19 F N -1.202 118.613 119.950 -0.225 0.000 2.730 19 F HA 0.186 4.708 4.527 -0.009 0.000 0.295 19 F C 0.407 176.025 175.800 -0.303 0.000 1.143 19 F CA -0.814 57.048 58.000 -0.232 0.000 1.367 19 F CB -0.159 38.709 39.000 -0.220 0.000 0.970 19 F HN -0.059 nan 8.300 nan 0.000 0.514 20 D N 0.830 121.103 120.400 -0.211 0.000 2.540 20 D HA 0.071 4.705 4.640 -0.009 0.000 0.251 20 D C 1.532 177.726 176.300 -0.177 0.000 1.159 20 D CA 0.054 53.889 54.000 -0.274 0.000 0.974 20 D CB 0.489 41.062 40.800 -0.378 0.000 0.996 20 D HN -0.167 nan 8.370 nan 0.000 0.512 21 K N 1.986 122.296 120.400 -0.150 0.000 1.980 21 K HA -0.167 4.148 4.320 -0.009 0.000 0.223 21 K C 0.277 176.821 176.600 -0.094 0.000 1.052 21 K CA 1.365 57.580 56.287 -0.120 0.000 0.974 21 K CB -0.442 31.996 32.500 -0.103 0.000 0.734 21 K HN 0.493 nan 8.250 nan 0.000 0.447 22 D N 0.500 120.851 120.400 -0.083 0.000 2.826 22 D HA 0.008 4.643 4.640 -0.009 0.000 0.229 22 D C 0.810 177.075 176.300 -0.058 0.000 1.091 22 D CA 0.580 54.544 54.000 -0.060 0.000 1.061 22 D CB -1.285 39.485 40.800 -0.050 0.000 1.155 22 D HN 0.419 nan 8.370 nan 0.000 0.450 23 G N 2.141 110.906 108.800 -0.058 0.000 3.569 23 G HA2 -0.396 3.558 3.960 -0.009 0.000 0.327 23 G HA3 -0.396 3.558 3.960 -0.009 0.000 0.327 23 G C 0.820 175.715 174.900 -0.008 0.000 0.731 23 G CA 1.171 46.248 45.100 -0.039 0.000 0.622 23 G HN 0.573 nan 8.290 nan 0.000 0.721 24 D N -0.238 120.150 120.400 -0.020 0.000 2.096 24 D HA 0.216 4.850 4.640 -0.009 0.000 0.200 24 D C 1.846 178.185 176.300 0.065 0.000 0.980 24 D CA 1.767 55.781 54.000 0.023 0.000 0.860 24 D CB -0.716 40.090 40.800 0.009 0.000 1.005 24 D HN 0.788 nan 8.370 nan 0.000 0.449 25 G N -1.738 107.022 108.800 -0.066 0.000 4.681 25 G HA2 0.200 4.155 3.960 -0.009 0.000 0.220 25 G HA3 0.200 4.155 3.960 -0.009 0.000 0.220 25 G C -0.109 174.392 174.900 -0.664 0.000 0.713 25 G CA 0.244 45.142 45.100 -0.337 0.000 1.021 25 G HN 0.816 nan 8.290 nan 0.000 0.751 26 T N -0.733 113.667 114.554 -0.256 0.000 2.906 26 T HA 0.771 5.116 4.350 -0.009 0.000 0.295 26 T C -0.340 174.274 174.700 -0.144 0.000 1.061 26 T CA -0.747 61.301 62.100 -0.088 0.000 1.000 26 T CB 2.350 71.207 68.868 -0.018 0.000 1.103 26 T HN 1.005 nan 8.240 nan 0.000 0.486 27 I N 0.108 120.633 120.570 -0.075 0.000 2.569 27 I HA 0.653 4.818 4.170 -0.009 0.000 0.296 27 I C 0.746 176.824 176.117 -0.065 0.000 1.028 27 I CA -1.011 60.179 61.300 -0.184 0.000 1.082 27 I CB 2.089 39.865 38.000 -0.374 0.000 1.264 27 I HN 0.940 nan 8.210 nan 0.000 0.429 28 T N 1.516 116.028 114.554 -0.071 0.000 2.895 28 T HA 0.084 4.428 4.350 -0.009 0.000 0.386 28 T C 1.074 175.766 174.700 -0.013 0.000 1.112 28 T CA 0.771 62.852 62.100 -0.032 0.000 1.070 28 T CB -0.031 68.818 68.868 -0.033 0.000 1.319 28 T HN 0.751 nan 8.240 nan 0.000 0.519 29 T N 0.937 115.489 114.554 -0.004 0.000 2.739 29 T HA 0.031 4.375 4.350 -0.009 0.000 0.249 29 T C 2.058 176.758 174.700 0.000 0.000 1.050 29 T CA 0.960 63.065 62.100 0.008 0.000 1.165 29 T CB -0.480 68.393 68.868 0.009 0.000 0.872 29 T HN 0.545 nan 8.240 nan 0.000 0.411 30 K N 1.819 122.217 120.400 -0.004 0.000 2.173 30 K HA -0.131 4.183 4.320 -0.009 0.000 0.207 30 K C 2.122 178.716 176.600 -0.010 0.000 1.046 30 K CA 1.375 57.660 56.287 -0.004 0.000 0.929 30 K CB -0.350 32.148 32.500 -0.003 0.000 0.720 30 K HN 0.473 nan 8.250 nan 0.000 0.453 31 E N -0.084 120.101 120.200 -0.024 0.000 2.077 31 E HA -0.167 4.177 4.350 -0.009 0.000 0.193 31 E C 1.784 178.335 176.600 -0.082 0.000 0.989 31 E CA 0.873 57.245 56.400 -0.046 0.000 0.800 31 E CB -0.123 29.522 29.700 -0.092 0.000 0.746 31 E HN 0.111 nan 8.360 nan 0.000 0.452 32 L N 0.716 121.909 121.223 -0.050 0.000 1.994 32 L HA -0.043 4.291 4.340 -0.009 0.000 0.208 32 L C 2.216 179.069 176.870 -0.028 0.000 1.071 32 L CA 2.354 57.180 54.840 -0.023 0.000 0.745 32 L CB -1.260 40.841 42.059 0.071 0.000 0.892 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 G N -1.446 107.347 108.800 -0.012 0.000 2.556 33 G HA2 -0.371 3.584 3.960 -0.009 0.000 0.220 33 G HA3 -0.371 3.584 3.960 -0.009 0.000 0.220 33 G C 1.394 176.257 174.900 -0.062 0.000 1.156 33 G CA 1.677 46.767 45.100 -0.018 0.000 0.766 33 G HN 0.490 nan 8.290 nan 0.000 0.583 34 T N 0.614 115.118 114.554 -0.083 0.000 2.812 34 T HA -0.044 4.300 4.350 -0.009 0.000 0.264 34 T C 2.535 176.975 174.700 -0.434 0.000 1.042 34 T CA 1.061 63.069 62.100 -0.153 0.000 1.140 34 T CB -0.303 68.569 68.868 0.007 0.000 0.870 34 T HN 0.093 nan 8.240 nan 0.000 0.445 35 V N 1.980 121.626 119.914 -0.447 0.000 2.332 35 V HA -0.227 3.887 4.120 -0.009 0.000 0.248 35 V C 2.534 178.400 176.094 -0.380 0.000 1.055 35 V CA 1.678 63.624 62.300 -0.590 0.000 1.038 35 V CB -0.765 30.813 31.823 -0.408 0.000 0.651 35 V HN 0.480 nan 8.190 nan 0.000 0.450 36 M N -0.590 118.902 119.600 -0.180 0.000 2.064 36 M HA -0.133 4.342 4.480 -0.009 0.000 0.260 36 M C 2.501 178.720 176.300 -0.134 0.000 1.073 36 M CA 1.824 57.070 55.300 -0.089 0.000 1.124 36 M CB -0.632 31.974 32.600 0.011 0.000 1.326 36 M HN 0.222 nan 8.290 nan 0.000 0.410 37 R N 0.871 121.292 120.500 -0.132 0.000 2.115 37 R HA -0.188 4.147 4.340 -0.009 0.000 0.239 37 R C 2.486 178.701 176.300 -0.142 0.000 1.133 37 R CA 2.268 58.301 56.100 -0.112 0.000 0.935 37 R CB -1.230 29.016 30.300 -0.090 0.000 0.853 37 R HN 0.522 nan 8.270 nan 0.000 0.433 38 S N 1.469 117.035 115.700 -0.224 0.000 2.389 38 S HA -0.184 4.280 4.470 -0.009 0.000 0.231 38 S C 1.910 176.405 174.600 -0.174 0.000 1.052 38 S CA 1.334 59.403 58.200 -0.217 0.000 1.053 38 S CB -0.586 62.346 63.200 -0.446 0.000 0.886 38 S HN 0.324 nan 8.310 nan 0.000 0.456 39 L N 1.414 122.509 121.223 -0.214 0.000 2.700 39 L HA 0.114 4.448 4.340 -0.009 0.000 0.240 39 L C 1.819 178.611 176.870 -0.129 0.000 1.162 39 L CA 0.620 55.345 54.840 -0.192 0.000 0.874 39 L CB -1.199 40.697 42.059 -0.273 0.000 1.001 39 L HN 0.791 nan 8.230 nan 0.000 0.447 40 G N -0.392 108.346 108.800 -0.103 0.000 2.141 40 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.242 40 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.242 40 G C 0.173 175.035 174.900 -0.063 0.000 0.982 40 G CA 0.082 45.138 45.100 -0.074 0.000 0.662 40 G HN 0.453 nan 8.290 nan 0.000 0.527 41 Q N -0.449 119.312 119.800 -0.065 0.000 2.962 41 Q HA 0.691 5.025 4.340 -0.009 0.000 0.282 41 Q C -0.265 175.710 176.000 -0.042 0.000 1.058 41 Q CA -0.534 55.244 55.803 -0.042 0.000 0.854 41 Q CB 1.520 30.245 28.738 -0.023 0.000 1.441 41 Q HN 0.567 nan 8.270 nan 0.000 0.497 42 N N 0.084 118.768 118.700 -0.026 0.000 4.190 42 N HA 0.121 4.855 4.740 -0.009 0.000 0.184 42 N C -3.128 172.375 175.510 -0.011 0.000 1.230 42 N CA -0.759 52.277 53.050 -0.023 0.000 0.927 42 N CB 0.358 38.827 38.487 -0.030 0.000 1.653 42 N HN 0.333 nan 8.380 nan 0.000 0.832 43 P HA 0.330 nan 4.420 nan 0.000 0.277 43 P C 0.090 177.390 177.300 0.001 0.000 1.271 43 P CA -0.041 63.062 63.100 0.005 0.000 0.795 43 P CB 0.646 32.356 31.700 0.017 0.000 1.101 44 T N -3.092 111.463 114.554 0.002 0.000 2.882 44 T HA 0.143 4.488 4.350 -0.009 0.000 0.287 44 T C 1.150 175.851 174.700 0.003 0.000 1.014 44 T CA -0.493 61.607 62.100 0.000 0.000 1.049 44 T CB 0.540 69.408 68.868 -0.000 0.000 1.001 44 T HN 0.399 nan 8.240 nan 0.000 0.525 45 E N 1.039 121.239 120.200 0.001 0.000 2.284 45 E HA -0.196 4.149 4.350 -0.009 0.000 0.200 45 E C 1.843 178.446 176.600 0.005 0.000 1.008 45 E CA 1.373 57.774 56.400 0.002 0.000 0.829 45 E CB -0.251 29.449 29.700 0.001 0.000 0.744 45 E HN 0.799 nan 8.360 nan 0.000 0.491 46 A N 0.242 123.065 122.820 0.005 0.000 2.211 46 A HA 0.053 4.368 4.320 -0.009 0.000 0.208 46 A C 1.739 179.329 177.584 0.009 0.000 1.250 46 A CA -0.135 51.906 52.037 0.007 0.000 0.935 46 A CB 0.267 19.270 19.000 0.005 0.000 0.982 46 A HN 0.098 nan 8.150 nan 0.000 0.490 47 E N -0.248 119.957 120.200 0.009 0.000 2.427 47 E HA -0.067 4.278 4.350 -0.009 0.000 0.196 47 E C 1.509 178.119 176.600 0.018 0.000 1.028 47 E CA 0.315 56.721 56.400 0.011 0.000 0.864 47 E CB -0.034 29.671 29.700 0.009 0.000 0.813 47 E HN 0.412 nan 8.360 nan 0.000 0.514 48 L N 0.901 122.136 121.223 0.019 0.000 2.265 48 L HA -0.164 4.170 4.340 -0.009 0.000 0.215 48 L C 1.687 178.576 176.870 0.032 0.000 1.117 48 L CA 1.520 56.377 54.840 0.028 0.000 0.782 48 L CB -0.123 41.950 42.059 0.023 0.000 0.914 48 L HN 0.080 nan 8.230 nan 0.000 0.441 49 Q N -0.536 119.278 119.800 0.024 0.000 1.967 49 Q HA -0.094 4.240 4.340 -0.009 0.000 0.196 49 Q C 1.810 177.825 176.000 0.025 0.000 0.978 49 Q CA 1.512 57.330 55.803 0.024 0.000 0.833 49 Q CB -0.573 28.176 28.738 0.018 0.000 0.898 49 Q HN 0.295 nan 8.270 nan 0.000 0.446 50 D N -0.153 120.258 120.400 0.019 0.000 3.248 50 D HA -0.270 4.365 4.640 -0.009 0.000 0.190 50 D C 1.599 177.910 176.300 0.019 0.000 1.167 50 D CA 2.127 56.136 54.000 0.016 0.000 0.914 50 D CB -0.112 40.694 40.800 0.011 0.000 0.880 50 D HN 0.306 nan 8.370 nan 0.000 0.498 51 M N -0.833 118.782 119.600 0.026 0.000 2.115 51 M HA 0.026 4.501 4.480 -0.009 0.000 0.261 51 M C 2.394 178.718 176.300 0.039 0.000 1.079 51 M CA 1.013 56.330 55.300 0.030 0.000 1.143 51 M CB -0.218 32.407 32.600 0.040 0.000 1.332 51 M HN 0.006 nan 8.290 nan 0.000 0.421 52 I N 0.544 121.146 120.570 0.052 0.000 2.277 52 I HA -0.218 3.946 4.170 -0.009 0.000 0.243 52 I C 2.018 178.160 176.117 0.041 0.000 1.094 52 I CA 1.459 62.795 61.300 0.059 0.000 1.393 52 I CB -0.162 37.880 38.000 0.071 0.000 1.078 52 I HN 0.356 nan 8.210 nan 0.000 0.417 53 N N 0.990 119.710 118.700 0.033 0.000 2.503 53 N HA -0.257 4.477 4.740 -0.009 0.000 0.189 53 N C 1.465 176.987 175.510 0.021 0.000 1.048 53 N CA 1.171 54.236 53.050 0.025 0.000 0.905 53 N CB 0.013 38.512 38.487 0.020 0.000 0.951 53 N HN 0.317 nan 8.380 nan 0.000 0.446 54 E N -1.118 119.095 120.200 0.022 0.000 2.474 54 E HA 0.096 4.441 4.350 -0.009 0.000 0.194 54 E C -0.102 176.509 176.600 0.018 0.000 1.041 54 E CA 0.198 56.608 56.400 0.017 0.000 0.874 54 E CB 0.546 30.254 29.700 0.013 0.000 0.914 54 E HN 0.276 nan 8.360 nan 0.000 0.498 55 V N -0.586 119.342 119.914 0.024 0.000 2.666 55 V HA 0.360 4.474 4.120 -0.009 0.000 0.306 55 V C -0.482 175.629 176.094 0.028 0.000 1.156 55 V CA -0.860 61.455 62.300 0.025 0.000 1.274 55 V CB 0.476 32.316 31.823 0.029 0.000 1.536 55 V HN -0.171 nan 8.190 nan 0.000 0.640 56 D N 3.079 123.494 120.400 0.024 0.000 2.352 56 D HA 0.669 5.304 4.640 -0.009 0.000 0.245 56 D C 0.738 177.052 176.300 0.023 0.000 1.224 56 D CA 0.779 54.793 54.000 0.025 0.000 0.879 56 D CB 1.736 42.548 40.800 0.021 0.000 1.057 56 D HN 0.617 nan 8.370 nan 0.000 0.491 57 A N 3.297 126.133 122.820 0.027 0.000 2.665 57 A HA 0.129 4.444 4.320 -0.009 0.000 0.268 57 A C 0.457 178.059 177.584 0.029 0.000 1.044 57 A CA -0.352 51.700 52.037 0.026 0.000 0.993 57 A CB 0.615 19.631 19.000 0.026 0.000 1.229 57 A HN 0.336 nan 8.150 nan 0.000 0.576 58 D N -0.779 119.640 120.400 0.031 0.000 2.577 58 D HA 0.325 4.959 4.640 -0.009 0.000 0.248 58 D C 1.098 177.413 176.300 0.025 0.000 1.181 58 D CA 0.133 54.152 54.000 0.032 0.000 1.083 58 D CB 0.360 41.182 40.800 0.038 0.000 1.198 58 D HN 0.100 nan 8.370 nan 0.000 0.626 59 G N 0.460 109.273 108.800 0.022 0.000 3.352 59 G HA2 -0.082 3.872 3.960 -0.009 0.000 0.236 59 G HA3 -0.082 3.872 3.960 -0.009 0.000 0.236 59 G C 0.362 175.272 174.900 0.016 0.000 1.324 59 G CA 0.098 45.208 45.100 0.016 0.000 1.404 59 G HN 0.465 nan 8.290 nan 0.000 0.542 60 N N -0.409 118.302 118.700 0.018 0.000 2.669 60 N HA -0.128 4.607 4.740 -0.009 0.000 0.266 60 N C 1.056 176.576 175.510 0.017 0.000 1.024 60 N CA 1.556 54.616 53.050 0.018 0.000 0.766 60 N CB -1.055 37.441 38.487 0.014 0.000 0.898 60 N HN 0.826 nan 8.380 nan 0.000 0.548 61 G N -1.251 107.562 108.800 0.022 0.000 3.136 61 G HA2 0.121 4.076 3.960 -0.009 0.000 0.221 61 G HA3 0.121 4.076 3.960 -0.009 0.000 0.221 61 G C -0.221 174.694 174.900 0.024 0.000 0.961 61 G CA 0.006 45.119 45.100 0.022 0.000 0.983 61 G HN 0.852 nan 8.290 nan 0.000 0.648 62 T N -0.233 114.339 114.554 0.031 0.000 2.933 62 T HA 0.712 5.056 4.350 -0.009 0.000 0.305 62 T C -1.023 173.710 174.700 0.056 0.000 1.092 62 T CA -0.567 61.554 62.100 0.035 0.000 1.008 62 T CB 1.873 70.754 68.868 0.022 0.000 1.102 62 T HN 0.888 nan 8.240 nan 0.000 0.469 63 I N 3.847 124.465 120.570 0.080 0.000 2.465 63 I HA 0.541 4.705 4.170 -0.009 0.000 0.291 63 I C -0.282 175.907 176.117 0.120 0.000 1.014 63 I CA -0.900 60.465 61.300 0.108 0.000 1.093 63 I CB 1.643 39.732 38.000 0.147 0.000 1.267 63 I HN 0.926 nan 8.210 nan 0.000 0.431 64 D N 5.312 125.767 120.400 0.091 0.000 2.414 64 D HA 0.147 4.781 4.640 -0.009 0.000 0.259 64 D C 0.701 176.955 176.300 -0.076 0.000 1.269 64 D CA -0.192 53.851 54.000 0.072 0.000 1.028 64 D CB 0.376 41.287 40.800 0.185 0.000 1.093 64 D HN 0.420 nan 8.370 nan 0.000 0.545 65 F N -0.841 118.994 119.950 -0.192 0.000 2.075 65 F HA 0.072 4.594 4.527 -0.009 0.000 0.297 65 F C -0.728 174.935 175.800 -0.229 0.000 1.113 65 F CA 0.430 58.124 58.000 -0.509 0.000 1.218 65 F CB -2.382 36.484 39.000 -0.224 0.000 0.984 65 F HN 0.272 nan 8.300 nan 0.000 0.472 66 P HA -0.186 nan 4.420 nan 0.000 0.210 66 P C 1.475 178.804 177.300 0.047 0.000 1.185 66 P CA 1.852 64.993 63.100 0.069 0.000 0.924 66 P CB -0.122 31.616 31.700 0.064 0.000 0.786 67 E N -2.039 118.200 120.200 0.064 0.000 2.324 67 E HA -0.246 4.099 4.350 -0.009 0.000 0.205 67 E C 1.696 178.344 176.600 0.081 0.000 1.031 67 E CA 1.126 57.563 56.400 0.061 0.000 0.836 67 E CB -0.476 29.271 29.700 0.079 0.000 0.742 67 E HN 0.284 nan 8.360 nan 0.000 0.491 68 F N 0.328 120.221 119.950 -0.095 0.000 2.208 68 F HA -0.035 4.488 4.527 -0.007 0.000 0.282 68 F C 2.061 177.829 175.800 -0.054 0.000 1.071 68 F CA 0.338 58.283 58.000 -0.091 0.000 1.228 68 F CB -0.590 38.248 39.000 -0.271 0.000 1.088 68 F HN -0.059 nan 8.300 nan 0.000 0.512 69 L N 0.570 121.759 121.223 -0.057 0.000 2.357 69 L HA -0.182 4.152 4.340 -0.009 0.000 0.220 69 L C 1.794 178.522 176.870 -0.236 0.000 1.123 69 L CA 2.270 57.011 54.840 -0.164 0.000 0.782 69 L CB -1.290 40.753 42.059 -0.026 0.000 0.910 69 L HN 0.322 nan 8.230 nan 0.000 0.442 70 T N -0.994 113.460 114.554 -0.167 0.000 2.755 70 T HA -0.108 4.236 4.350 -0.009 0.000 0.251 70 T C 1.746 176.344 174.700 -0.170 0.000 1.044 70 T CA 1.097 63.113 62.100 -0.139 0.000 1.154 70 T CB -0.228 68.598 68.868 -0.071 0.000 0.866 70 T HN 0.369 nan 8.240 nan 0.000 0.416 71 M N 0.824 120.332 119.600 -0.154 0.000 2.610 71 M HA -0.074 4.400 4.480 -0.009 0.000 0.257 71 M C 0.626 176.809 176.300 -0.194 0.000 1.070 71 M CA 1.105 56.325 55.300 -0.134 0.000 1.047 71 M CB -0.287 32.267 32.600 -0.076 0.000 1.386 71 M HN 0.111 nan 8.290 nan 0.000 0.493 72 M N -0.432 118.981 119.600 -0.312 0.000 2.654 72 M HA 0.098 4.572 4.480 -0.009 0.000 0.217 72 M C 1.194 177.343 176.300 -0.252 0.000 1.183 72 M CA 0.299 55.403 55.300 -0.326 0.000 0.991 72 M CB -1.153 31.107 32.600 -0.567 0.000 1.749 72 M HN 0.358 nan 8.290 nan 0.000 0.475 73 A N -1.520 121.194 122.820 -0.177 0.000 2.508 73 A HA 0.239 4.553 4.320 -0.009 0.000 0.250 73 A C 1.941 179.475 177.584 -0.083 0.000 1.208 73 A CA -0.153 51.805 52.037 -0.132 0.000 0.960 73 A CB 0.220 19.144 19.000 -0.126 0.000 1.099 73 A HN 0.168 nan 8.150 nan 0.000 0.542 74 R N 0.337 120.793 120.500 -0.074 0.000 2.148 74 R HA 0.100 4.435 4.340 -0.009 0.000 0.223 74 R C 0.569 176.849 176.300 -0.033 0.000 1.088 74 R CA 1.102 57.175 56.100 -0.046 0.000 0.985 74 R CB -0.064 30.214 30.300 -0.037 0.000 0.880 74 R HN 0.430 nan 8.270 nan 0.000 0.451 75 K N -1.125 119.254 120.400 -0.034 0.000 2.761 75 K HA 0.126 4.441 4.320 -0.009 0.000 0.196 75 K C 0.327 176.919 176.600 -0.013 0.000 1.134 75 K CA -0.049 56.228 56.287 -0.016 0.000 1.082 75 K CB 0.515 33.015 32.500 -0.001 0.000 0.768 75 K HN -0.118 nan 8.250 nan 0.000 0.475 76 M N -0.547 119.029 119.600 -0.039 0.000 2.227 76 M HA 0.199 4.673 4.480 -0.009 0.000 0.226 76 M C 1.156 177.425 176.300 -0.052 0.000 1.423 76 M CA 0.971 56.248 55.300 -0.039 0.000 1.055 76 M CB 0.407 32.955 32.600 -0.086 0.000 1.572 76 M HN -0.090 nan 8.290 nan 0.000 0.567 77 K N 0.810 121.166 120.400 -0.073 0.000 2.519 77 K HA -0.116 4.199 4.320 -0.009 0.000 0.196 77 K C 1.280 177.857 176.600 -0.040 0.000 1.041 77 K CA 1.635 57.883 56.287 -0.065 0.000 0.954 77 K CB -0.154 32.303 32.500 -0.072 0.000 0.774 77 K HN 0.550 nan 8.250 nan 0.000 0.480 78 D N -1.015 119.367 120.400 -0.030 0.000 2.928 78 D HA -0.058 4.576 4.640 -0.009 0.000 0.265 78 D C -0.319 175.977 176.300 -0.008 0.000 1.542 78 D CA 0.510 54.500 54.000 -0.017 0.000 1.133 78 D CB -0.192 40.599 40.800 -0.016 0.000 1.057 78 D HN 0.068 nan 8.370 nan 0.000 0.331 79 T N 1.339 115.891 114.554 -0.002 0.000 2.709 79 T HA -0.084 4.260 4.350 -0.009 0.000 0.269 79 T C -0.130 174.579 174.700 0.014 0.000 1.008 79 T CA 0.677 62.781 62.100 0.007 0.000 1.194 79 T CB -0.186 68.689 68.868 0.012 0.000 0.986 79 T HN 0.097 nan 8.240 nan 0.000 0.508 80 D N 3.004 123.414 120.400 0.017 0.000 2.599 80 D HA 0.088 4.723 4.640 -0.009 0.000 0.249 80 D C 1.687 178.007 176.300 0.033 0.000 1.313 80 D CA 0.120 54.134 54.000 0.023 0.000 0.815 80 D CB 0.580 41.391 40.800 0.017 0.000 1.077 80 D HN 0.699 nan 8.370 nan 0.000 0.492 81 S N 0.389 116.108 115.700 0.032 0.000 2.402 81 S HA -0.187 4.278 4.470 -0.009 0.000 0.229 81 S C 1.815 176.449 174.600 0.057 0.000 1.021 81 S CA 0.687 58.910 58.200 0.039 0.000 0.974 81 S CB -0.019 63.197 63.200 0.026 0.000 0.800 81 S HN 0.306 nan 8.310 nan 0.000 0.484 82 E N 1.481 121.717 120.200 0.060 0.000 2.172 82 E HA -0.350 3.994 4.350 -0.009 0.000 0.213 82 E C 1.911 178.584 176.600 0.121 0.000 1.051 82 E CA 1.971 58.424 56.400 0.088 0.000 0.860 82 E CB -0.304 29.447 29.700 0.086 0.000 0.755 82 E HN 0.724 nan 8.360 nan 0.000 0.462 83 E N -0.210 120.045 120.200 0.092 0.000 2.046 83 E HA -0.161 4.184 4.350 -0.009 0.000 0.190 83 E C 1.955 178.621 176.600 0.110 0.000 0.982 83 E CA 1.242 57.696 56.400 0.089 0.000 0.800 83 E CB 0.040 29.774 29.700 0.058 0.000 0.756 83 E HN 0.214 nan 8.360 nan 0.000 0.449 84 E N 0.499 120.759 120.200 0.100 0.000 2.065 84 E HA -0.208 4.136 4.350 -0.009 0.000 0.201 84 E C 1.897 178.600 176.600 0.172 0.000 1.016 84 E CA 1.166 57.634 56.400 0.112 0.000 0.818 84 E CB -0.226 29.527 29.700 0.088 0.000 0.749 84 E HN 0.312 nan 8.360 nan 0.000 0.453 85 I N 0.193 120.869 120.570 0.177 0.000 2.423 85 I HA -0.263 3.902 4.170 -0.009 0.000 0.254 85 I C 2.423 178.810 176.117 0.449 0.000 1.151 85 I CA 1.084 62.532 61.300 0.247 0.000 1.421 85 I CB -0.160 37.924 38.000 0.140 0.000 1.079 85 I HN 0.052 nan 8.210 nan 0.000 0.431 86 R N 0.941 121.655 120.500 0.357 0.000 2.280 86 R HA -0.014 4.320 4.340 -0.009 0.000 0.195 86 R C 1.551 178.002 176.300 0.252 0.000 0.935 86 R CA 0.582 56.877 56.100 0.324 0.000 1.033 86 R CB 0.188 30.502 30.300 0.022 0.000 0.964 86 R HN 0.382 nan 8.270 nan 0.000 0.489 87 E N -0.128 120.211 120.200 0.233 0.000 2.307 87 E HA 0.060 4.405 4.350 -0.009 0.000 0.195 87 E C 1.738 178.478 176.600 0.234 0.000 0.975 87 E CA 0.544 57.049 56.400 0.176 0.000 0.878 87 E CB 0.327 30.098 29.700 0.117 0.000 0.845 87 E HN 0.384 nan 8.360 nan 0.000 0.488 88 A N 1.365 124.389 122.820 0.340 0.000 1.898 88 A HA -0.170 4.144 4.320 -0.009 0.000 0.216 88 A C 1.932 179.822 177.584 0.510 0.000 1.181 88 A CA 0.931 53.237 52.037 0.449 0.000 0.620 88 A CB -0.675 18.642 19.000 0.528 0.000 0.819 88 A HN 0.285 nan 8.150 nan 0.000 0.442 89 F N 0.864 121.013 119.950 0.332 0.000 2.046 89 F HA -0.198 4.323 4.527 -0.010 0.000 0.297 89 F C 2.426 178.188 175.800 -0.063 0.000 1.123 89 F CA 2.073 59.956 58.000 -0.195 0.000 1.199 89 F CB -0.250 38.657 39.000 -0.156 0.000 0.972 89 F HN 0.096 nan 8.300 nan 0.000 0.474 90 R N -0.168 120.414 120.500 0.137 0.000 2.211 90 R HA -0.147 4.188 4.340 -0.009 0.000 0.240 90 R C 2.103 178.362 176.300 -0.069 0.000 1.144 90 R CA 1.233 57.336 56.100 0.004 0.000 0.992 90 R CB -0.813 29.532 30.300 0.074 0.000 0.869 90 R HN 0.306 nan 8.270 nan 0.000 0.462 91 V N 0.237 120.152 119.914 0.002 0.000 2.270 91 V HA -0.204 3.911 4.120 -0.009 0.000 0.245 91 V C 1.712 177.740 176.094 -0.109 0.000 1.043 91 V CA 1.721 63.997 62.300 -0.039 0.000 1.014 91 V CB -0.375 31.434 31.823 -0.023 0.000 0.645 91 V HN 0.137 nan 8.190 nan 0.000 0.447 92 F N 0.113 119.919 119.950 -0.241 0.000 2.502 92 F HA 0.045 4.566 4.527 -0.010 0.000 0.298 92 F C 1.290 176.897 175.800 -0.322 0.000 1.111 92 F CA 0.561 58.417 58.000 -0.240 0.000 1.445 92 F CB -0.333 38.510 39.000 -0.263 0.000 1.081 92 F HN 0.189 nan 8.300 nan 0.000 0.558 93 D N 0.894 121.123 120.400 -0.285 0.000 2.608 93 D HA -0.009 4.625 4.640 -0.009 0.000 0.224 93 D C 1.161 177.385 176.300 -0.128 0.000 1.123 93 D CA 0.143 53.962 54.000 -0.302 0.000 1.030 93 D CB -0.040 40.456 40.800 -0.508 0.000 1.093 93 D HN -0.075 nan 8.370 nan 0.000 0.497 94 K N 1.023 121.387 120.400 -0.061 0.000 2.589 94 K HA -0.095 4.219 4.320 -0.009 0.000 0.195 94 K C 0.630 177.217 176.600 -0.023 0.000 1.040 94 K CA 0.762 57.033 56.287 -0.026 0.000 0.950 94 K CB 0.239 32.752 32.500 0.022 0.000 0.781 94 K HN 0.621 nan 8.250 nan 0.000 0.486 95 D N -2.247 118.140 120.400 -0.022 0.000 2.514 95 D HA 0.036 4.670 4.640 -0.009 0.000 0.225 95 D C 0.905 177.207 176.300 0.003 0.000 1.159 95 D CA 0.581 54.575 54.000 -0.009 0.000 0.823 95 D CB 0.378 41.176 40.800 -0.003 0.000 1.097 95 D HN 0.082 nan 8.370 nan 0.000 0.519 96 G N 2.381 111.182 108.800 0.001 0.000 2.149 96 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.235 96 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.235 96 G C 0.341 175.268 174.900 0.045 0.000 1.018 96 G CA 0.297 45.406 45.100 0.016 0.000 0.728 96 G HN 0.622 nan 8.290 nan 0.000 0.508 97 N N -0.263 118.481 118.700 0.073 0.000 2.251 97 N HA 0.357 5.092 4.740 -0.009 0.000 0.217 97 N C 1.747 177.366 175.510 0.181 0.000 1.124 97 N CA 0.284 53.423 53.050 0.149 0.000 0.843 97 N CB 0.400 38.996 38.487 0.182 0.000 1.024 97 N HN 1.230 nan 8.380 nan 0.000 0.501 98 G N 0.070 108.916 108.800 0.077 0.000 2.205 98 G HA2 -0.348 3.606 3.960 -0.009 0.000 0.269 98 G HA3 -0.348 3.606 3.960 -0.009 0.000 0.269 98 G C -0.337 174.523 174.900 -0.066 0.000 0.977 98 G CA 0.828 45.930 45.100 0.004 0.000 0.652 98 G HN 0.518 nan 8.290 nan 0.000 0.539 99 Y N -0.828 119.575 120.300 0.172 0.000 2.509 99 Y HA 0.731 5.276 4.550 -0.008 0.000 0.341 99 Y C 0.660 176.567 175.900 0.011 0.000 1.038 99 Y CA -1.182 57.016 58.100 0.163 0.000 1.089 99 Y CB 1.502 40.020 38.460 0.097 0.000 1.241 99 Y HN 0.059 nan 8.280 nan 0.000 0.468 100 I N 2.147 122.809 120.570 0.154 0.000 2.404 100 I HA 0.387 4.551 4.170 -0.009 0.000 0.293 100 I C -0.657 175.506 176.117 0.078 0.000 0.992 100 I CA -0.401 60.889 61.300 -0.016 0.000 1.149 100 I CB 1.452 39.373 38.000 -0.132 0.000 1.315 100 I HN 0.665 nan 8.210 nan 0.000 0.446 101 S N 4.205 119.941 115.700 0.060 0.000 2.536 101 S HA 0.565 5.029 4.470 -0.009 0.000 0.298 101 S C 0.765 175.406 174.600 0.068 0.000 1.083 101 S CA -0.399 57.838 58.200 0.062 0.000 0.995 101 S CB 1.934 65.161 63.200 0.045 0.000 1.058 101 S HN 0.731 nan 8.310 nan 0.000 0.488 102 A N 2.034 124.891 122.820 0.061 0.000 2.042 102 A HA -0.008 4.307 4.320 -0.009 0.000 0.222 102 A C 2.227 179.854 177.584 0.071 0.000 1.167 102 A CA 2.220 54.296 52.037 0.066 0.000 0.649 102 A CB -1.578 17.452 19.000 0.050 0.000 0.809 102 A HN 1.385 nan 8.150 nan 0.000 0.457 103 A N 0.798 123.650 122.820 0.054 0.000 1.828 103 A HA -0.213 4.101 4.320 -0.009 0.000 0.215 103 A C 1.977 179.609 177.584 0.081 0.000 1.203 103 A CA 1.754 53.818 52.037 0.045 0.000 0.614 103 A CB -0.794 18.213 19.000 0.012 0.000 0.844 103 A HN 0.751 nan 8.150 nan 0.000 0.445 104 E N -0.142 120.107 120.200 0.081 0.000 2.204 104 E HA -0.172 4.172 4.350 -0.009 0.000 0.194 104 E C 1.886 178.602 176.600 0.193 0.000 0.989 104 E CA 1.254 57.731 56.400 0.129 0.000 0.824 104 E CB -0.522 29.224 29.700 0.077 0.000 0.756 104 E HN 0.457 nan 8.360 nan 0.000 0.477 105 L N 2.234 123.575 121.223 0.197 0.000 1.943 105 L HA -0.184 4.150 4.340 -0.009 0.000 0.215 105 L C 2.730 179.728 176.870 0.213 0.000 1.074 105 L CA 2.280 57.291 54.840 0.284 0.000 0.759 105 L CB -0.802 41.372 42.059 0.192 0.000 0.888 105 L HN 0.035 nan 8.230 nan 0.000 0.433 106 R N -1.761 118.829 120.500 0.151 0.000 2.133 106 R HA -0.307 4.028 4.340 -0.009 0.000 0.247 106 R C 2.407 178.777 176.300 0.116 0.000 1.151 106 R CA 1.983 58.153 56.100 0.116 0.000 0.971 106 R CB -0.612 29.744 30.300 0.093 0.000 0.866 106 R HN 0.730 nan 8.270 nan 0.000 0.447 107 H N 0.132 119.218 119.070 0.026 0.000 2.253 107 H HA -0.090 4.460 4.556 -0.009 0.000 0.296 107 H C 1.914 177.222 175.328 -0.034 0.000 1.067 107 H CA 2.578 58.623 56.048 -0.006 0.000 1.245 107 H CB -0.483 29.270 29.762 -0.015 0.000 1.364 107 H HN 0.047 nan 8.280 nan 0.000 0.494 108 V N 0.662 120.482 119.914 -0.156 0.000 2.594 108 V HA -0.249 3.865 4.120 -0.009 0.000 0.253 108 V C 2.567 178.530 176.094 -0.218 0.000 1.069 108 V CA 1.602 63.705 62.300 -0.330 0.000 1.082 108 V CB -0.662 30.875 31.823 -0.477 0.000 0.680 108 V HN 0.447 nan 8.190 nan 0.000 0.469 109 M N 1.026 120.595 119.600 -0.052 0.000 2.279 109 M HA -0.122 4.353 4.480 -0.009 0.000 0.264 109 M C 2.321 178.605 176.300 -0.026 0.000 1.062 109 M CA 2.350 57.661 55.300 0.019 0.000 1.099 109 M CB -1.321 31.335 32.600 0.093 0.000 1.394 109 M HN 0.754 nan 8.290 nan 0.000 0.426 110 T N -3.369 111.145 114.554 -0.066 0.000 2.939 110 T HA 0.014 4.358 4.350 -0.009 0.000 0.254 110 T C 1.602 176.243 174.700 -0.098 0.000 1.041 110 T CA 0.961 63.023 62.100 -0.063 0.000 1.142 110 T CB -0.606 68.237 68.868 -0.042 0.000 0.874 110 T HN 0.406 nan 8.240 nan 0.000 0.452 111 N N 1.209 119.804 118.700 -0.176 0.000 2.258 111 N HA -0.007 4.727 4.740 -0.009 0.000 0.187 111 N C 1.249 176.690 175.510 -0.114 0.000 1.012 111 N CA 0.926 53.876 53.050 -0.165 0.000 0.870 111 N CB -0.337 38.006 38.487 -0.240 0.000 0.977 111 N HN 0.389 nan 8.380 nan 0.000 0.434 112 L N 0.016 121.174 121.223 -0.108 0.000 2.627 112 L HA 0.153 4.487 4.340 -0.009 0.000 0.232 112 L C 1.150 177.996 176.870 -0.040 0.000 1.150 112 L CA -0.124 54.674 54.840 -0.070 0.000 0.917 112 L CB 0.003 42.022 42.059 -0.067 0.000 1.104 112 L HN 0.173 nan 8.230 nan 0.000 0.445 113 G N 0.396 109.171 108.800 -0.042 0.000 2.147 113 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.244 113 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.244 113 G C 0.002 174.896 174.900 -0.011 0.000 1.005 113 G CA 0.217 45.302 45.100 -0.024 0.000 0.713 113 G HN 0.376 nan 8.290 nan 0.000 0.515 114 E N 0.328 120.524 120.200 -0.008 0.000 2.179 114 E HA 0.646 4.990 4.350 -0.009 0.000 0.275 114 E C -0.145 176.462 176.600 0.010 0.000 0.945 114 E CA -1.017 55.388 56.400 0.008 0.000 0.792 114 E CB 0.623 30.336 29.700 0.022 0.000 1.125 114 E HN -0.022 nan 8.360 nan 0.000 0.397 115 K N 4.592 125.000 120.400 0.014 0.000 2.299 115 K HA 0.366 4.681 4.320 -0.009 0.000 0.268 115 K C -0.665 175.948 176.600 0.022 0.000 1.075 115 K CA -0.317 55.980 56.287 0.016 0.000 0.936 115 K CB 0.217 32.725 32.500 0.012 0.000 1.228 115 K HN 0.559 nan 8.250 nan 0.000 0.454 116 L N 1.512 122.752 121.223 0.028 0.000 2.317 116 L HA 0.349 4.683 4.340 -0.009 0.000 0.281 116 L C 0.810 177.698 176.870 0.031 0.000 1.024 116 L CA -0.907 53.953 54.840 0.033 0.000 0.810 116 L CB 1.838 43.924 42.059 0.045 0.000 1.240 116 L HN 0.437 nan 8.230 nan 0.000 0.427 117 T N -1.179 113.391 114.554 0.027 0.000 2.832 117 T HA 0.030 4.375 4.350 -0.009 0.000 0.296 117 T C 0.895 175.611 174.700 0.027 0.000 0.968 117 T CA -0.389 61.725 62.100 0.024 0.000 1.107 117 T CB 0.744 69.624 68.868 0.020 0.000 0.916 117 T HN 0.646 nan 8.240 nan 0.000 0.517 118 D N 2.395 122.810 120.400 0.025 0.000 2.276 118 D HA -0.149 4.485 4.640 -0.009 0.000 0.200 118 D C 1.781 178.095 176.300 0.024 0.000 1.004 118 D CA 1.488 55.503 54.000 0.026 0.000 0.898 118 D CB 0.316 41.129 40.800 0.021 0.000 0.906 118 D HN 0.687 nan 8.370 nan 0.000 0.457 119 E N 0.201 120.414 120.200 0.021 0.000 2.051 119 E HA -0.088 4.257 4.350 -0.009 0.000 0.189 119 E C 1.747 178.360 176.600 0.022 0.000 0.979 119 E CA 0.625 57.036 56.400 0.019 0.000 0.803 119 E CB -0.503 29.206 29.700 0.016 0.000 0.761 119 E HN 0.493 nan 8.360 nan 0.000 0.451 120 E N 0.710 120.924 120.200 0.024 0.000 2.511 120 E HA 0.004 4.349 4.350 -0.009 0.000 0.196 120 E C 1.576 178.197 176.600 0.034 0.000 1.066 120 E CA -0.067 56.349 56.400 0.026 0.000 0.871 120 E CB 0.404 30.119 29.700 0.025 0.000 0.863 120 E HN -0.025 nan 8.360 nan 0.000 0.520 121 V N 0.709 120.645 119.914 0.037 0.000 2.690 121 V HA -0.109 4.005 4.120 -0.009 0.000 0.240 121 V C 1.503 177.623 176.094 0.044 0.000 1.078 121 V CA 0.926 63.254 62.300 0.048 0.000 1.102 121 V CB 0.199 32.055 31.823 0.055 0.000 0.800 121 V HN 0.158 nan 8.190 nan 0.000 0.479 122 D N -0.112 120.309 120.400 0.036 0.000 2.351 122 D HA -0.152 4.483 4.640 -0.009 0.000 0.216 122 D C 1.988 178.305 176.300 0.029 0.000 0.968 122 D CA 0.727 54.745 54.000 0.031 0.000 0.899 122 D CB 0.161 40.976 40.800 0.025 0.000 0.907 122 D HN 0.318 nan 8.370 nan 0.000 0.514 123 Q N -0.141 119.676 119.800 0.029 0.000 2.212 123 Q HA 0.036 4.371 4.340 -0.009 0.000 0.199 123 Q C 2.053 178.070 176.000 0.027 0.000 0.950 123 Q CA 0.415 56.233 55.803 0.025 0.000 0.863 123 Q CB 0.238 28.989 28.738 0.022 0.000 0.944 123 Q HN 0.361 nan 8.270 nan 0.000 0.465 124 M N -0.262 119.358 119.600 0.034 0.000 2.094 124 M HA -0.127 4.348 4.480 -0.009 0.000 0.256 124 M C 2.121 178.445 176.300 0.039 0.000 1.096 124 M CA 0.869 56.191 55.300 0.035 0.000 1.133 124 M CB -0.451 32.176 32.600 0.045 0.000 1.284 124 M HN 0.050 nan 8.290 nan 0.000 0.424 125 I N 0.416 121.015 120.570 0.049 0.000 2.178 125 I HA -0.434 3.731 4.170 -0.009 0.000 0.243 125 I C 2.508 178.653 176.117 0.047 0.000 1.019 125 I CA 2.007 63.340 61.300 0.056 0.000 1.294 125 I CB -1.341 36.692 38.000 0.054 0.000 0.996 125 I HN 0.446 nan 8.210 nan 0.000 0.415 126 R N 0.403 120.924 120.500 0.036 0.000 2.113 126 R HA -0.249 4.086 4.340 -0.009 0.000 0.231 126 R C 2.272 178.588 176.300 0.027 0.000 1.129 126 R CA 2.294 58.411 56.100 0.029 0.000 0.915 126 R CB -0.471 29.842 30.300 0.022 0.000 0.837 126 R HN 0.447 nan 8.270 nan 0.000 0.430 127 E N -0.527 119.686 120.200 0.022 0.000 2.331 127 E HA -0.176 4.168 4.350 -0.009 0.000 0.199 127 E C 1.361 177.971 176.600 0.017 0.000 1.008 127 E CA 1.029 57.438 56.400 0.016 0.000 0.843 127 E CB 0.041 29.747 29.700 0.010 0.000 0.761 127 E HN 0.472 nan 8.360 nan 0.000 0.507 128 A N 0.475 123.313 122.820 0.029 0.000 2.081 128 A HA -0.023 4.291 4.320 -0.009 0.000 0.214 128 A C 0.866 178.479 177.584 0.049 0.000 1.158 128 A CA 0.223 52.283 52.037 0.038 0.000 0.724 128 A CB 0.142 19.179 19.000 0.063 0.000 0.826 128 A HN 0.185 nan 8.150 nan 0.000 0.463 129 D N -0.264 120.166 120.400 0.050 0.000 2.308 129 D HA 0.361 4.995 4.640 -0.009 0.000 0.251 129 D C 0.822 177.142 176.300 0.035 0.000 1.127 129 D CA -0.066 53.965 54.000 0.053 0.000 0.876 129 D CB 0.616 41.447 40.800 0.052 0.000 1.176 129 D HN 0.261 nan 8.370 nan 0.000 0.446 130 I N 1.729 122.320 120.570 0.035 0.000 3.616 130 I HA -0.018 4.146 4.170 -0.009 0.000 0.296 130 I C 1.078 177.209 176.117 0.023 0.000 1.226 130 I CA 0.134 61.447 61.300 0.022 0.000 1.394 130 I CB 0.191 38.200 38.000 0.014 0.000 1.171 130 I HN 0.379 nan 8.210 nan 0.000 0.442 131 D N 0.692 121.112 120.400 0.032 0.000 2.363 131 D HA 0.093 4.728 4.640 -0.009 0.000 0.214 131 D C 1.508 177.822 176.300 0.023 0.000 1.093 131 D CA 0.646 54.664 54.000 0.029 0.000 0.837 131 D CB 0.398 41.221 40.800 0.039 0.000 0.948 131 D HN 0.333 nan 8.370 nan 0.000 0.507 132 G N 2.348 111.161 108.800 0.023 0.000 2.189 132 G HA2 -0.354 3.600 3.960 -0.009 0.000 0.267 132 G HA3 -0.354 3.600 3.960 -0.009 0.000 0.267 132 G C 0.563 175.467 174.900 0.007 0.000 0.975 132 G CA 0.513 45.622 45.100 0.015 0.000 0.644 132 G HN 0.558 nan 8.290 nan 0.000 0.537 133 D N 0.848 121.252 120.400 0.007 0.000 2.348 133 D HA 0.242 4.876 4.640 -0.009 0.000 0.248 133 D C 1.739 178.023 176.300 -0.027 0.000 1.142 133 D CA 0.751 54.738 54.000 -0.021 0.000 0.904 133 D CB -0.918 39.854 40.800 -0.047 0.000 0.901 133 D HN 1.572 nan 8.370 nan 0.000 0.523 134 G N 1.010 109.810 108.800 -0.000 0.000 2.200 134 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.267 134 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.267 134 G C 0.041 174.952 174.900 0.018 0.000 0.993 134 G CA 0.930 46.034 45.100 0.006 0.000 0.701 134 G HN 0.704 nan 8.290 nan 0.000 0.524 135 Q N -1.596 118.226 119.800 0.037 0.000 2.377 135 Q HA 0.661 4.995 4.340 -0.009 0.000 0.279 135 Q C -0.570 175.538 176.000 0.181 0.000 1.049 135 Q CA -0.946 54.911 55.803 0.091 0.000 0.825 135 Q CB 2.418 31.185 28.738 0.049 0.000 1.401 135 Q HN 0.853 nan 8.270 nan 0.000 0.404 136 V N 0.204 120.249 119.914 0.218 0.000 2.407 136 V HA 0.540 4.654 4.120 -0.009 0.000 0.278 136 V C -0.580 175.731 176.094 0.361 0.000 1.037 136 V CA -0.627 61.826 62.300 0.255 0.000 0.900 136 V CB 0.293 32.257 31.823 0.235 0.000 0.983 136 V HN 0.879 nan 8.190 nan 0.000 0.459 137 N N 3.002 121.876 118.700 0.290 0.000 2.485 137 N HA 0.286 5.020 4.740 -0.009 0.000 0.280 137 N C 0.621 176.085 175.510 -0.077 0.000 1.205 137 N CA -0.757 52.360 53.050 0.111 0.000 0.959 137 N CB 0.564 39.040 38.487 -0.019 0.000 1.206 137 N HN 0.599 nan 8.380 nan 0.000 0.545 138 Y N 0.378 120.229 120.300 -0.749 0.000 2.002 138 Y HA -0.334 4.210 4.550 -0.010 0.000 0.268 138 Y C 1.663 177.393 175.900 -0.283 0.000 1.177 138 Y CA 2.506 59.999 58.100 -1.013 0.000 1.111 138 Y CB -0.680 37.210 38.460 -0.950 0.000 0.952 138 Y HN 0.740 nan 8.280 nan 0.000 0.491 139 E N 0.312 120.274 120.200 -0.397 0.000 2.072 139 E HA -0.301 4.044 4.350 -0.009 0.000 0.218 139 E C 2.185 178.647 176.600 -0.230 0.000 1.051 139 E CA 2.522 58.723 56.400 -0.332 0.000 0.880 139 E CB -0.537 29.083 29.700 -0.134 0.000 0.783 139 E HN 0.803 nan 8.360 nan 0.000 0.473 140 E N -0.224 119.927 120.200 -0.082 0.000 2.160 140 E HA -0.226 4.119 4.350 -0.009 0.000 0.195 140 E C 2.126 178.732 176.600 0.011 0.000 0.991 140 E CA 1.008 57.397 56.400 -0.020 0.000 0.810 140 E CB -0.443 29.285 29.700 0.047 0.000 0.742 140 E HN 0.267 nan 8.360 nan 0.000 0.466 141 F N 2.629 122.497 119.950 -0.136 0.000 2.075 141 F HA -0.185 4.336 4.527 -0.010 0.000 0.297 141 F C 2.255 177.957 175.800 -0.163 0.000 1.113 141 F CA 1.220 59.174 58.000 -0.077 0.000 1.218 141 F CB -0.351 38.693 39.000 0.074 0.000 0.984 141 F HN -0.207 nan 8.300 nan 0.000 0.472 142 V N 0.621 120.377 119.914 -0.263 0.000 2.453 142 V HA -0.325 3.790 4.120 -0.009 0.000 0.252 142 V C 2.460 178.395 176.094 -0.266 0.000 1.068 142 V CA 1.984 64.062 62.300 -0.370 0.000 1.070 142 V CB -0.826 30.648 31.823 -0.581 0.000 0.664 142 V HN 0.404 nan 8.190 nan 0.000 0.461 143 Q N -0.884 118.788 119.800 -0.212 0.000 1.990 143 Q HA -0.175 4.159 4.340 -0.009 0.000 0.200 143 Q C 2.317 178.229 176.000 -0.146 0.000 0.980 143 Q CA 1.772 57.486 55.803 -0.148 0.000 0.832 143 Q CB -0.522 28.154 28.738 -0.105 0.000 0.897 143 Q HN 0.586 nan 8.270 nan 0.000 0.427 144 M N 0.004 119.511 119.600 -0.154 0.000 2.088 144 M HA -0.247 4.227 4.480 -0.009 0.000 0.256 144 M C 2.039 178.222 176.300 -0.195 0.000 1.071 144 M CA 1.694 56.902 55.300 -0.154 0.000 1.097 144 M CB -0.347 32.161 32.600 -0.153 0.000 1.315 144 M HN 0.192 nan 8.290 nan 0.000 0.406 145 M N 0.583 120.000 119.600 -0.304 0.000 2.139 145 M HA -0.160 4.315 4.480 -0.009 0.000 0.260 145 M C 2.404 178.603 176.300 -0.167 0.000 1.078 145 M CA 3.036 58.166 55.300 -0.282 0.000 1.106 145 M CB -1.063 31.295 32.600 -0.403 0.000 1.275 145 M HN 0.581 nan 8.290 nan 0.000 0.425 146 T N -0.360 114.103 114.554 -0.152 0.000 2.622 146 T HA -0.021 4.323 4.350 -0.009 0.000 0.266 146 T C 1.086 175.738 174.700 -0.079 0.000 1.047 146 T CA 0.837 62.879 62.100 -0.097 0.000 1.159 146 T CB -1.586 67.231 68.868 -0.085 0.000 0.863 146 T HN 0.550 nan 8.240 nan 0.000 0.422 147 A N 2.792 125.561 122.820 -0.084 0.000 2.573 147 A HA 0.285 4.600 4.320 -0.009 0.000 0.250 147 A C 0.527 178.078 177.584 -0.056 0.000 1.049 147 A CA -0.005 51.994 52.037 -0.064 0.000 0.767 147 A CB -0.344 18.618 19.000 -0.064 0.000 0.965 147 A HN 0.690 nan 8.150 nan 0.000 0.514 148 K N 0.000 120.375 120.400 -0.041 0.000 2.780 148 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 148 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 148 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543