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_O 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 -0.086 0.000 1.022 3 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 4 L N 0.625 121.761 121.223 -0.145 0.000 2.525 4 L HA 0.800 5.141 4.340 0.001 0.000 0.278 4 L C 1.238 178.043 176.870 -0.108 0.000 1.218 4 L CA 0.826 55.566 54.840 -0.166 0.000 0.878 4 L CB 0.039 41.910 42.059 -0.313 0.000 1.127 4 L HN 1.186 nan 8.230 nan 0.000 0.492 5 T N 0.716 115.229 114.554 -0.068 0.000 2.724 5 T HA 0.125 4.476 4.350 0.001 0.000 0.324 5 T C 1.450 176.134 174.700 -0.027 0.000 1.071 5 T CA 0.749 62.829 62.100 -0.034 0.000 1.061 5 T CB 0.263 69.126 68.868 -0.010 0.000 0.990 5 T HN 1.046 nan 8.240 nan 0.000 0.543 6 E N 1.140 121.335 120.200 -0.008 0.000 2.051 6 E HA -0.205 4.145 4.350 0.001 0.000 0.192 6 E C 1.956 178.577 176.600 0.035 0.000 0.991 6 E CA 1.621 58.025 56.400 0.006 0.000 0.799 6 E CB -0.416 29.290 29.700 0.010 0.000 0.748 6 E HN 0.855 nan 8.360 nan 0.000 0.449 7 E N 0.804 121.028 120.200 0.041 0.000 2.171 7 E HA -0.320 4.031 4.350 0.001 0.000 0.197 7 E C 2.036 178.703 176.600 0.111 0.000 0.997 7 E CA 1.392 57.833 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 0.458 nan 8.360 nan 0.000 0.467 8 Q N -0.325 119.523 119.800 0.080 0.000 2.466 8 Q HA -0.039 4.301 4.340 0.001 0.000 0.210 8 Q C 1.248 177.320 176.000 0.120 0.000 0.961 8 Q CA 0.220 56.087 55.803 0.106 0.000 0.953 8 Q CB 0.292 28.994 28.738 -0.059 0.000 1.011 8 Q HN 0.321 nan 8.270 nan 0.000 0.516 9 I N -1.353 119.297 120.570 0.133 0.000 3.345 9 I HA 0.111 4.281 4.170 0.001 0.000 0.258 9 I C 2.136 178.395 176.117 0.236 0.000 1.134 9 I CA 0.919 62.313 61.300 0.156 0.000 1.457 9 I CB -1.658 36.380 38.000 0.063 0.000 1.425 9 I HN 0.160 nan 8.210 nan 0.000 0.461 10 A N 1.550 124.469 122.820 0.165 0.000 1.929 10 A HA -0.289 4.032 4.320 0.001 0.000 0.221 10 A C 2.191 179.887 177.584 0.188 0.000 1.211 10 A CA 2.499 54.626 52.037 0.151 0.000 0.657 10 A CB -0.939 18.127 19.000 0.109 0.000 0.827 10 A HN 0.570 nan 8.150 nan 0.000 0.462 11 E N -1.153 119.173 120.200 0.211 0.000 2.005 11 E HA -0.177 4.173 4.350 0.001 0.000 0.198 11 E C 1.550 178.268 176.600 0.198 0.000 1.010 11 E CA 1.355 57.856 56.400 0.170 0.000 0.825 11 E CB -0.441 29.354 29.700 0.160 0.000 0.769 11 E HN 0.661 nan 8.360 nan 0.000 0.456 12 F N 0.603 120.661 119.950 0.180 0.000 2.500 12 F HA -0.201 4.326 4.527 0.000 0.000 0.294 12 F C 1.897 177.941 175.800 0.406 0.000 1.101 12 F CA 0.713 58.911 58.000 0.330 0.000 1.484 12 F CB -0.039 39.105 39.000 0.239 0.000 1.110 12 F HN -0.060 nan 8.300 nan 0.000 0.603 13 K N -0.953 119.684 120.400 0.394 0.000 2.494 13 K HA 0.083 4.403 4.320 0.001 0.000 0.201 13 K C 1.630 178.403 176.600 0.289 0.000 1.338 13 K CA 0.134 56.651 56.287 0.383 0.000 0.935 13 K CB -0.290 32.405 32.500 0.325 0.000 1.514 13 K HN -0.221 nan 8.250 nan 0.000 0.490 14 E N 0.463 120.787 120.200 0.208 0.000 2.492 14 E HA -0.118 4.232 4.350 0.001 0.000 0.204 14 E C 0.807 177.487 176.600 0.133 0.000 1.073 14 E CA 0.966 57.456 56.400 0.150 0.000 0.887 14 E CB 0.256 30.027 29.700 0.117 0.000 0.813 14 E HN 0.308 nan 8.360 nan 0.000 0.562 15 A N -0.792 122.107 122.820 0.131 0.000 2.074 15 A HA 0.053 4.374 4.320 0.001 0.000 0.200 15 A C 1.575 179.173 177.584 0.023 0.000 1.335 15 A CA -0.272 51.801 52.037 0.061 0.000 0.922 15 A CB -0.339 18.629 19.000 -0.053 0.000 0.972 15 A HN 0.252 nan 8.150 nan 0.000 0.475 16 F N 1.643 121.531 119.950 -0.104 0.000 2.293 16 F HA -0.061 4.466 4.527 0.000 0.000 0.300 16 F C 2.099 177.823 175.800 -0.127 0.000 1.086 16 F CA 1.888 59.726 58.000 -0.270 0.000 1.375 16 F CB 0.062 38.868 39.000 -0.322 0.000 1.045 16 F HN 0.178 nan 8.300 nan 0.000 0.516 17 S N 0.769 116.423 115.700 -0.076 0.000 2.355 17 S HA -0.024 4.446 4.470 0.001 0.000 0.216 17 S C 2.055 176.608 174.600 -0.077 0.000 1.037 17 S CA 0.597 58.727 58.200 -0.117 0.000 0.955 17 S CB -0.746 62.513 63.200 0.098 0.000 0.877 17 S HN 0.401 nan 8.310 nan 0.000 0.488 18 L N 0.424 121.681 121.223 0.057 0.000 2.151 18 L HA -0.205 4.135 4.340 0.001 0.000 0.219 18 L C 0.646 177.448 176.870 -0.114 0.000 1.083 18 L CA 1.779 56.644 54.840 0.042 0.000 0.782 18 L CB -0.297 41.890 42.059 0.214 0.000 0.891 18 L HN 0.314 nan 8.230 nan 0.000 0.439 19 F N -1.220 118.596 119.950 -0.224 0.000 2.730 19 F HA 0.185 4.712 4.527 0.000 0.000 0.295 19 F C 0.426 176.045 175.800 -0.302 0.000 1.143 19 F CA -0.815 57.046 58.000 -0.231 0.000 1.367 19 F CB -0.161 38.708 39.000 -0.219 0.000 0.970 19 F HN -0.059 nan 8.300 nan 0.000 0.514 20 D N 0.847 121.118 120.400 -0.214 0.000 2.540 20 D HA 0.068 4.708 4.640 0.001 0.000 0.251 20 D C 1.541 177.733 176.300 -0.180 0.000 1.159 20 D CA 0.061 53.895 54.000 -0.277 0.000 0.974 20 D CB 0.478 41.048 40.800 -0.382 0.000 0.996 20 D HN -0.166 nan 8.370 nan 0.000 0.512 21 K N 1.977 122.286 120.400 -0.152 0.000 1.980 21 K HA -0.168 4.152 4.320 0.001 0.000 0.223 21 K C 0.273 176.816 176.600 -0.095 0.000 1.052 21 K CA 1.368 57.582 56.287 -0.122 0.000 0.974 21 K CB -0.449 31.989 32.500 -0.104 0.000 0.734 21 K HN 0.491 nan 8.250 nan 0.000 0.447 22 D N 0.507 120.856 120.400 -0.084 0.000 2.826 22 D HA 0.008 4.648 4.640 0.001 0.000 0.229 22 D C 0.805 177.069 176.300 -0.059 0.000 1.091 22 D CA 0.581 54.544 54.000 -0.062 0.000 1.061 22 D CB -1.289 39.480 40.800 -0.052 0.000 1.155 22 D HN 0.419 nan 8.370 nan 0.000 0.450 23 G N 2.145 110.910 108.800 -0.060 0.000 3.569 23 G HA2 -0.394 3.566 3.960 0.001 0.000 0.327 23 G HA3 -0.394 3.566 3.960 0.001 0.000 0.327 23 G C 0.814 175.708 174.900 -0.009 0.000 0.731 23 G CA 1.160 46.236 45.100 -0.040 0.000 0.622 23 G HN 0.572 nan 8.290 nan 0.000 0.721 24 D N -0.237 120.150 120.400 -0.022 0.000 2.098 24 D HA 0.218 4.858 4.640 0.001 0.000 0.207 24 D C 1.844 178.181 176.300 0.062 0.000 0.979 24 D CA 1.748 55.761 54.000 0.021 0.000 0.878 24 D CB -0.706 40.099 40.800 0.008 0.000 1.028 24 D HN 0.782 nan 8.370 nan 0.000 0.452 25 G N -1.722 107.036 108.800 -0.071 0.000 4.681 25 G HA2 0.202 4.163 3.960 0.001 0.000 0.220 25 G HA3 0.202 4.163 3.960 0.001 0.000 0.220 25 G C -0.116 174.380 174.900 -0.673 0.000 0.713 25 G CA 0.236 45.126 45.100 -0.350 0.000 1.021 25 G HN 0.815 nan 8.290 nan 0.000 0.751 26 T N -0.740 113.656 114.554 -0.262 0.000 2.906 26 T HA 0.771 5.121 4.350 0.001 0.000 0.295 26 T C -0.337 174.273 174.700 -0.150 0.000 1.061 26 T CA -0.748 61.297 62.100 -0.092 0.000 1.000 26 T CB 2.350 71.206 68.868 -0.020 0.000 1.103 26 T HN 1.006 nan 8.240 nan 0.000 0.486 27 I N 0.124 120.645 120.570 -0.082 0.000 2.569 27 I HA 0.654 4.824 4.170 0.001 0.000 0.296 27 I C 0.750 176.826 176.117 -0.068 0.000 1.028 27 I CA -1.010 60.176 61.300 -0.190 0.000 1.082 27 I CB 2.084 39.856 38.000 -0.380 0.000 1.264 27 I HN 0.940 nan 8.210 nan 0.000 0.429 28 T N 1.518 116.028 114.554 -0.073 0.000 2.895 28 T HA 0.084 4.434 4.350 0.001 0.000 0.386 28 T C 1.073 175.764 174.700 -0.014 0.000 1.112 28 T CA 0.769 62.850 62.100 -0.033 0.000 1.070 28 T CB -0.026 68.822 68.868 -0.034 0.000 1.319 28 T HN 0.751 nan 8.240 nan 0.000 0.519 29 T N 0.934 115.485 114.554 -0.005 0.000 2.739 29 T HA 0.031 4.381 4.350 0.001 0.000 0.249 29 T C 2.058 176.757 174.700 -0.001 0.000 1.050 29 T CA 0.959 63.063 62.100 0.007 0.000 1.165 29 T CB -0.481 68.391 68.868 0.008 0.000 0.872 29 T HN 0.546 nan 8.240 nan 0.000 0.411 30 K N 1.820 122.217 120.400 -0.005 0.000 2.127 30 K HA -0.134 4.187 4.320 0.001 0.000 0.208 30 K C 2.121 178.714 176.600 -0.011 0.000 1.047 30 K CA 1.385 57.669 56.287 -0.005 0.000 0.927 30 K CB -0.352 32.145 32.500 -0.004 0.000 0.716 30 K HN 0.474 nan 8.250 nan 0.000 0.450 31 E N -0.089 120.096 120.200 -0.025 0.000 2.077 31 E HA -0.167 4.183 4.350 0.001 0.000 0.193 31 E C 1.784 178.335 176.600 -0.083 0.000 0.989 31 E CA 0.872 57.244 56.400 -0.047 0.000 0.800 31 E CB -0.123 29.521 29.700 -0.093 0.000 0.746 31 E HN 0.111 nan 8.360 nan 0.000 0.452 32 L N 0.715 121.906 121.223 -0.052 0.000 1.994 32 L HA -0.043 4.298 4.340 0.001 0.000 0.208 32 L C 2.218 179.070 176.870 -0.031 0.000 1.071 32 L CA 2.354 57.178 54.840 -0.026 0.000 0.745 32 L CB -1.261 40.839 42.059 0.068 0.000 0.892 32 L HN 0.117 nan 8.230 nan 0.000 0.431 33 G N -1.450 107.342 108.800 -0.013 0.000 2.556 33 G HA2 -0.371 3.589 3.960 0.001 0.000 0.220 33 G HA3 -0.371 3.589 3.960 0.001 0.000 0.220 33 G C 1.393 176.255 174.900 -0.064 0.000 1.156 33 G CA 1.678 46.767 45.100 -0.019 0.000 0.766 33 G HN 0.490 nan 8.290 nan 0.000 0.583 34 T N 0.598 115.101 114.554 -0.086 0.000 2.812 34 T HA -0.040 4.310 4.350 0.001 0.000 0.264 34 T C 2.533 176.970 174.700 -0.438 0.000 1.042 34 T CA 1.046 63.052 62.100 -0.156 0.000 1.140 34 T CB -0.292 68.577 68.868 0.003 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 2.392 35 V HA -0.225 3.895 4.120 0.001 0.000 0.249 35 V C 2.534 178.399 176.094 -0.381 0.000 1.059 35 V CA 1.667 63.613 62.300 -0.589 0.000 1.051 35 V CB -0.764 30.816 31.823 -0.406 0.000 0.658 35 V HN 0.479 nan 8.190 nan 0.000 0.455 36 M N -0.579 118.911 119.600 -0.182 0.000 2.064 36 M HA -0.134 4.347 4.480 0.001 0.000 0.260 36 M C 2.502 178.721 176.300 -0.135 0.000 1.073 36 M CA 1.830 57.076 55.300 -0.090 0.000 1.124 36 M CB -0.635 31.970 32.600 0.010 0.000 1.326 36 M HN 0.221 nan 8.290 nan 0.000 0.410 37 R N 0.867 121.287 120.500 -0.134 0.000 2.115 37 R HA -0.187 4.153 4.340 0.001 0.000 0.239 37 R C 2.487 178.701 176.300 -0.143 0.000 1.133 37 R CA 2.268 58.300 56.100 -0.113 0.000 0.935 37 R CB -1.221 29.024 30.300 -0.091 0.000 0.853 37 R HN 0.522 nan 8.270 nan 0.000 0.433 38 S N 1.473 117.037 115.700 -0.226 0.000 2.380 38 S HA -0.184 4.287 4.470 0.001 0.000 0.229 38 S C 1.911 176.406 174.600 -0.175 0.000 1.043 38 S CA 1.326 59.395 58.200 -0.219 0.000 1.038 38 S CB -0.589 62.341 63.200 -0.450 0.000 0.872 38 S HN 0.323 nan 8.310 nan 0.000 0.456 39 L N 1.429 122.523 121.223 -0.215 0.000 2.700 39 L HA 0.109 4.450 4.340 0.001 0.000 0.240 39 L C 1.818 178.611 176.870 -0.129 0.000 1.162 39 L CA 0.627 55.352 54.840 -0.192 0.000 0.874 39 L CB -1.213 40.682 42.059 -0.272 0.000 1.001 39 L HN 0.792 nan 8.230 nan 0.000 0.447 40 G N -0.393 108.345 108.800 -0.103 0.000 2.141 40 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 40 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 40 G C 0.176 175.038 174.900 -0.064 0.000 0.982 40 G CA 0.089 45.144 45.100 -0.075 0.000 0.662 40 G HN 0.454 nan 8.290 nan 0.000 0.527 41 Q N -0.444 119.317 119.800 -0.066 0.000 2.962 41 Q HA 0.690 5.031 4.340 0.001 0.000 0.282 41 Q C -0.257 175.718 176.000 -0.043 0.000 1.058 41 Q CA -0.533 55.245 55.803 -0.042 0.000 0.854 41 Q CB 1.519 30.244 28.738 -0.023 0.000 1.441 41 Q HN 0.568 nan 8.270 nan 0.000 0.497 42 N N 0.079 118.764 118.700 -0.026 0.000 4.190 42 N HA 0.120 4.860 4.740 0.001 0.000 0.184 42 N C -3.131 172.372 175.510 -0.012 0.000 1.230 42 N CA -0.758 52.277 53.050 -0.024 0.000 0.927 42 N CB 0.356 38.825 38.487 -0.030 0.000 1.653 42 N HN 0.333 nan 8.380 nan 0.000 0.832 43 P HA 0.332 nan 4.420 nan 0.000 0.277 43 P C 0.090 177.391 177.300 0.000 0.000 1.271 43 P CA -0.043 63.059 63.100 0.004 0.000 0.795 43 P CB 0.655 32.365 31.700 0.017 0.000 1.101 44 T N -3.075 111.480 114.554 0.002 0.000 2.882 44 T HA 0.141 4.492 4.350 0.001 0.000 0.287 44 T C 1.153 175.854 174.700 0.003 0.000 1.014 44 T CA -0.485 61.615 62.100 0.000 0.000 1.049 44 T CB 0.534 69.402 68.868 -0.000 0.000 1.001 44 T HN 0.400 nan 8.240 nan 0.000 0.525 45 E N 1.043 121.243 120.200 0.001 0.000 2.284 45 E HA -0.195 4.155 4.350 0.001 0.000 0.200 45 E C 1.855 178.458 176.600 0.005 0.000 1.008 45 E CA 1.378 57.779 56.400 0.002 0.000 0.829 45 E CB -0.252 29.448 29.700 0.000 0.000 0.744 45 E HN 0.799 nan 8.360 nan 0.000 0.491 46 A N 0.255 123.078 122.820 0.005 0.000 2.211 46 A HA 0.052 4.372 4.320 0.001 0.000 0.208 46 A C 1.743 179.332 177.584 0.009 0.000 1.250 46 A CA -0.128 51.913 52.037 0.007 0.000 0.935 46 A CB 0.263 19.265 19.000 0.005 0.000 0.982 46 A HN 0.099 nan 8.150 nan 0.000 0.490 47 E N -0.250 119.955 120.200 0.009 0.000 2.427 47 E HA -0.067 4.284 4.350 0.001 0.000 0.196 47 E C 1.507 178.117 176.600 0.018 0.000 1.028 47 E CA 0.313 56.719 56.400 0.011 0.000 0.864 47 E CB -0.035 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 0.897 122.132 121.223 0.019 0.000 2.265 48 L HA -0.162 4.178 4.340 0.001 0.000 0.215 48 L C 1.687 178.577 176.870 0.032 0.000 1.117 48 L CA 1.516 56.372 54.840 0.028 0.000 0.782 48 L CB -0.120 41.953 42.059 0.022 0.000 0.914 48 L HN 0.079 nan 8.230 nan 0.000 0.441 49 Q N -0.535 119.279 119.800 0.024 0.000 1.967 49 Q HA -0.095 4.245 4.340 0.001 0.000 0.196 49 Q C 1.811 177.827 176.000 0.025 0.000 0.978 49 Q CA 1.516 57.334 55.803 0.025 0.000 0.833 49 Q CB -0.570 28.178 28.738 0.018 0.000 0.898 49 Q HN 0.296 nan 8.270 nan 0.000 0.446 50 D N -0.151 120.261 120.400 0.019 0.000 2.612 50 D HA -0.270 4.370 4.640 0.001 0.000 0.191 50 D C 1.600 177.911 176.300 0.019 0.000 1.061 50 D CA 2.128 56.138 54.000 0.016 0.000 0.912 50 D CB -0.111 40.696 40.800 0.012 0.000 0.891 50 D HN 0.305 nan 8.370 nan 0.000 0.463 51 M N -0.826 118.789 119.600 0.026 0.000 2.115 51 M HA 0.024 4.505 4.480 0.001 0.000 0.261 51 M C 2.395 178.719 176.300 0.040 0.000 1.079 51 M CA 1.018 56.336 55.300 0.030 0.000 1.143 51 M CB -0.223 32.402 32.600 0.041 0.000 1.332 51 M HN 0.007 nan 8.290 nan 0.000 0.421 52 I N 0.560 121.161 120.570 0.053 0.000 2.277 52 I HA -0.217 3.953 4.170 0.001 0.000 0.243 52 I C 1.989 178.131 176.117 0.042 0.000 1.094 52 I CA 1.447 62.783 61.300 0.060 0.000 1.393 52 I CB -0.162 37.880 38.000 0.071 0.000 1.078 52 I HN 0.357 nan 8.210 nan 0.000 0.417 53 N N 0.932 119.652 118.700 0.033 0.000 2.503 53 N HA -0.254 4.486 4.740 0.001 0.000 0.189 53 N C 1.521 177.044 175.510 0.021 0.000 1.048 53 N CA 1.145 54.210 53.050 0.025 0.000 0.905 53 N CB 0.039 38.538 38.487 0.020 0.000 0.951 53 N HN 0.342 nan 8.380 nan 0.000 0.446 54 E N -1.062 119.151 120.200 0.023 0.000 2.276 54 E HA 0.077 4.427 4.350 0.001 0.000 0.193 54 E C 0.209 176.820 176.600 0.019 0.000 0.983 54 E CA 0.392 56.802 56.400 0.017 0.000 0.861 54 E CB 0.438 30.146 29.700 0.013 0.000 0.817 54 E HN 0.274 nan 8.360 nan 0.000 0.485 55 V N 0.151 120.080 119.914 0.025 0.000 2.622 55 V HA 0.341 4.462 4.120 0.001 0.000 0.296 55 V C -0.481 175.630 176.094 0.028 0.000 1.174 55 V CA -0.744 61.571 62.300 0.025 0.000 1.391 55 V CB 0.183 32.023 31.823 0.029 0.000 1.553 55 V HN -0.163 nan 8.190 nan 0.000 0.581 56 D N 3.226 123.640 120.400 0.024 0.000 2.344 56 D HA 0.634 5.274 4.640 0.001 0.000 0.253 56 D C 0.744 177.058 176.300 0.023 0.000 1.255 56 D CA 0.767 54.782 54.000 0.025 0.000 0.894 56 D CB 1.675 42.488 40.800 0.021 0.000 1.067 56 D HN 0.625 nan 8.370 nan 0.000 0.492 57 A N 3.313 126.150 122.820 0.027 0.000 2.665 57 A HA 0.127 4.447 4.320 0.001 0.000 0.268 57 A C 0.462 178.064 177.584 0.030 0.000 1.044 57 A CA -0.354 51.698 52.037 0.026 0.000 0.993 57 A CB 0.618 19.634 19.000 0.027 0.000 1.229 57 A HN 0.337 nan 8.150 nan 0.000 0.576 58 D N -0.775 119.643 120.400 0.031 0.000 2.577 58 D HA 0.325 4.966 4.640 0.001 0.000 0.248 58 D C 1.094 177.409 176.300 0.025 0.000 1.181 58 D CA 0.131 54.150 54.000 0.032 0.000 1.083 58 D CB 0.363 41.186 40.800 0.038 0.000 1.198 58 D HN 0.100 nan 8.370 nan 0.000 0.626 59 G N 0.465 109.278 108.800 0.022 0.000 3.352 59 G HA2 -0.083 3.877 3.960 0.001 0.000 0.236 59 G HA3 -0.083 3.877 3.960 0.001 0.000 0.236 59 G C 0.365 175.274 174.900 0.015 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 -0.403 118.308 118.700 0.018 0.000 2.669 60 N HA -0.129 4.612 4.740 0.001 0.000 0.266 60 N C 1.059 176.580 175.510 0.017 0.000 1.024 60 N CA 1.557 54.618 53.050 0.018 0.000 0.766 60 N CB -1.052 37.443 38.487 0.014 0.000 0.898 60 N HN 0.826 nan 8.380 nan 0.000 0.548 61 G N -1.260 107.553 108.800 0.022 0.000 3.136 61 G HA2 0.120 4.080 3.960 0.001 0.000 0.221 61 G HA3 0.120 4.080 3.960 0.001 0.000 0.221 61 G C -0.221 174.694 174.900 0.024 0.000 0.961 61 G CA 0.006 45.118 45.100 0.021 0.000 0.983 61 G HN 0.850 nan 8.290 nan 0.000 0.648 62 T N -0.227 114.346 114.554 0.031 0.000 2.933 62 T HA 0.711 5.062 4.350 0.001 0.000 0.305 62 T C -1.019 173.715 174.700 0.056 0.000 1.092 62 T CA -0.570 61.551 62.100 0.035 0.000 1.008 62 T CB 1.866 70.747 68.868 0.021 0.000 1.102 62 T HN 0.885 nan 8.240 nan 0.000 0.469 63 I N 3.873 124.491 120.570 0.080 0.000 2.465 63 I HA 0.539 4.709 4.170 0.001 0.000 0.291 63 I C -0.274 175.917 176.117 0.123 0.000 1.014 63 I CA -0.899 60.466 61.300 0.109 0.000 1.093 63 I CB 1.633 39.722 38.000 0.148 0.000 1.267 63 I HN 0.926 nan 8.210 nan 0.000 0.431 64 D N 5.324 125.781 120.400 0.094 0.000 2.414 64 D HA 0.144 4.784 4.640 0.001 0.000 0.259 64 D C 0.702 176.961 176.300 -0.069 0.000 1.269 64 D CA -0.190 53.856 54.000 0.077 0.000 1.028 64 D CB 0.376 41.289 40.800 0.188 0.000 1.093 64 D HN 0.420 nan 8.370 nan 0.000 0.545 65 F N -0.847 118.991 119.950 -0.187 0.000 2.075 65 F HA 0.073 4.600 4.527 0.001 0.000 0.297 65 F C -0.727 174.936 175.800 -0.228 0.000 1.113 65 F CA 0.421 58.116 58.000 -0.509 0.000 1.218 65 F CB -2.383 36.482 39.000 -0.225 0.000 0.984 65 F HN 0.271 nan 8.300 nan 0.000 0.472 66 P HA -0.186 nan 4.420 nan 0.000 0.212 66 P C 1.479 178.808 177.300 0.048 0.000 1.178 66 P CA 1.855 64.997 63.100 0.069 0.000 0.915 66 P CB -0.121 31.618 31.700 0.065 0.000 0.788 67 E N -2.039 118.201 120.200 0.066 0.000 2.324 67 E HA -0.245 4.105 4.350 0.001 0.000 0.205 67 E C 1.698 178.348 176.600 0.083 0.000 1.031 67 E CA 1.124 57.562 56.400 0.063 0.000 0.836 67 E CB -0.476 29.272 29.700 0.081 0.000 0.742 67 E HN 0.284 nan 8.360 nan 0.000 0.491 68 F N 0.339 120.234 119.950 -0.093 0.000 2.208 68 F HA -0.036 4.492 4.527 0.000 0.000 0.282 68 F C 2.062 177.830 175.800 -0.053 0.000 1.071 68 F CA 0.340 58.286 58.000 -0.090 0.000 1.228 68 F CB -0.592 38.246 39.000 -0.269 0.000 1.088 68 F HN -0.058 nan 8.300 nan 0.000 0.512 69 L N 0.569 121.756 121.223 -0.060 0.000 2.357 69 L HA -0.183 4.158 4.340 0.001 0.000 0.220 69 L C 1.795 178.523 176.870 -0.238 0.000 1.123 69 L CA 2.272 57.011 54.840 -0.168 0.000 0.782 69 L CB -1.293 40.749 42.059 -0.028 0.000 0.910 69 L HN 0.322 nan 8.230 nan 0.000 0.442 70 T N -0.997 113.457 114.554 -0.168 0.000 2.755 70 T HA -0.108 4.242 4.350 0.001 0.000 0.251 70 T C 1.748 176.346 174.700 -0.169 0.000 1.044 70 T CA 1.095 63.112 62.100 -0.139 0.000 1.154 70 T CB -0.228 68.597 68.868 -0.070 0.000 0.866 70 T HN 0.369 nan 8.240 nan 0.000 0.416 71 M N 0.824 120.333 119.600 -0.152 0.000 2.610 71 M HA -0.075 4.405 4.480 0.001 0.000 0.257 71 M C 0.634 176.818 176.300 -0.193 0.000 1.070 71 M CA 1.112 56.332 55.300 -0.133 0.000 1.047 71 M CB -0.290 32.266 32.600 -0.073 0.000 1.386 71 M HN 0.111 nan 8.290 nan 0.000 0.493 72 M N -0.420 118.994 119.600 -0.310 0.000 2.654 72 M HA 0.095 4.575 4.480 0.001 0.000 0.217 72 M C 1.198 177.348 176.300 -0.250 0.000 1.183 72 M CA 0.305 55.411 55.300 -0.323 0.000 0.991 72 M CB -1.167 31.096 32.600 -0.562 0.000 1.749 72 M HN 0.359 nan 8.290 nan 0.000 0.475 73 A N -1.526 121.189 122.820 -0.176 0.000 2.508 73 A HA 0.238 4.559 4.320 0.001 0.000 0.250 73 A C 1.942 179.477 177.584 -0.083 0.000 1.208 73 A CA -0.154 51.804 52.037 -0.131 0.000 0.960 73 A CB 0.219 19.144 19.000 -0.126 0.000 1.099 73 A HN 0.169 nan 8.150 nan 0.000 0.542 74 R N 0.337 120.793 120.500 -0.073 0.000 2.148 74 R HA 0.100 4.441 4.340 0.001 0.000 0.223 74 R C 0.569 176.850 176.300 -0.032 0.000 1.088 74 R CA 1.102 57.175 56.100 -0.045 0.000 0.985 74 R CB -0.064 30.214 30.300 -0.036 0.000 0.880 74 R HN 0.430 nan 8.270 nan 0.000 0.451 75 K N -1.128 119.252 120.400 -0.033 0.000 2.761 75 K HA 0.126 4.446 4.320 0.001 0.000 0.196 75 K C 0.326 176.919 176.600 -0.012 0.000 1.134 75 K CA -0.049 56.229 56.287 -0.015 0.000 1.082 75 K CB 0.515 33.015 32.500 -0.000 0.000 0.768 75 K HN -0.118 nan 8.250 nan 0.000 0.475 76 M N -0.548 119.029 119.600 -0.038 0.000 2.274 76 M HA 0.198 4.679 4.480 0.001 0.000 0.214 76 M C 1.158 177.427 176.300 -0.051 0.000 1.526 76 M CA 0.974 56.251 55.300 -0.038 0.000 1.043 76 M CB 0.396 32.946 32.600 -0.084 0.000 1.505 76 M HN -0.090 nan 8.290 nan 0.000 0.561 77 K N 0.830 121.186 120.400 -0.073 0.000 2.520 77 K HA -0.120 4.200 4.320 0.001 0.000 0.197 77 K C 1.280 177.856 176.600 -0.040 0.000 1.043 77 K CA 1.651 57.899 56.287 -0.066 0.000 0.944 77 K CB -0.162 32.295 32.500 -0.072 0.000 0.770 77 K HN 0.554 nan 8.250 nan 0.000 0.480 78 D N -1.020 119.362 120.400 -0.030 0.000 2.799 78 D HA -0.058 4.582 4.640 0.001 0.000 0.267 78 D C -0.318 175.977 176.300 -0.008 0.000 1.468 78 D CA 0.510 54.499 54.000 -0.017 0.000 1.077 78 D CB -0.195 40.596 40.800 -0.015 0.000 1.065 78 D HN 0.069 nan 8.370 nan 0.000 0.359 79 T N 1.333 115.886 114.554 -0.002 0.000 2.709 79 T HA -0.085 4.266 4.350 0.001 0.000 0.269 79 T C -0.128 174.581 174.700 0.014 0.000 1.008 79 T CA 0.680 62.784 62.100 0.008 0.000 1.194 79 T CB -0.182 68.693 68.868 0.012 0.000 0.986 79 T HN 0.098 nan 8.240 nan 0.000 0.508 80 D N 2.997 123.407 120.400 0.017 0.000 2.599 80 D HA 0.088 4.728 4.640 0.001 0.000 0.249 80 D C 1.687 178.006 176.300 0.032 0.000 1.313 80 D CA 0.120 54.134 54.000 0.023 0.000 0.815 80 D CB 0.578 41.388 40.800 0.017 0.000 1.077 80 D HN 0.699 nan 8.370 nan 0.000 0.492 81 S N 0.392 116.112 115.700 0.032 0.000 2.402 81 S HA -0.187 4.284 4.470 0.001 0.000 0.229 81 S C 1.814 176.449 174.600 0.057 0.000 1.021 81 S CA 0.686 58.909 58.200 0.039 0.000 0.974 81 S CB -0.018 63.198 63.200 0.026 0.000 0.800 81 S HN 0.307 nan 8.310 nan 0.000 0.484 82 E N 1.485 121.721 120.200 0.060 0.000 2.172 82 E HA -0.350 4.001 4.350 0.001 0.000 0.213 82 E C 1.911 178.583 176.600 0.120 0.000 1.051 82 E CA 1.967 58.420 56.400 0.088 0.000 0.860 82 E CB -0.303 29.449 29.700 0.086 0.000 0.755 82 E HN 0.724 nan 8.360 nan 0.000 0.462 83 E N -0.202 120.053 120.200 0.092 0.000 2.046 83 E HA -0.162 4.188 4.350 0.001 0.000 0.190 83 E C 1.960 178.626 176.600 0.109 0.000 0.982 83 E CA 1.255 57.708 56.400 0.089 0.000 0.800 83 E CB 0.037 29.771 29.700 0.058 0.000 0.756 83 E HN 0.212 nan 8.360 nan 0.000 0.449 84 E N 0.494 120.753 120.200 0.099 0.000 2.065 84 E HA -0.209 4.142 4.350 0.001 0.000 0.201 84 E C 1.898 178.601 176.600 0.172 0.000 1.016 84 E CA 1.161 57.628 56.400 0.112 0.000 0.818 84 E CB -0.222 29.530 29.700 0.087 0.000 0.749 84 E HN 0.314 nan 8.360 nan 0.000 0.453 85 I N 0.168 120.844 120.570 0.178 0.000 2.423 85 I HA -0.261 3.909 4.170 0.001 0.000 0.254 85 I C 2.432 178.818 176.117 0.448 0.000 1.151 85 I CA 1.074 62.523 61.300 0.247 0.000 1.421 85 I CB -0.156 37.929 38.000 0.141 0.000 1.079 85 I HN 0.050 nan 8.210 nan 0.000 0.431 86 R N 0.944 121.657 120.500 0.355 0.000 2.276 86 R HA -0.019 4.321 4.340 0.001 0.000 0.196 86 R C 1.577 178.025 176.300 0.247 0.000 0.961 86 R CA 0.608 56.898 56.100 0.317 0.000 1.024 86 R CB 0.185 30.496 30.300 0.018 0.000 0.940 86 R HN 0.382 nan 8.270 nan 0.000 0.480 87 E N -0.132 120.206 120.200 0.229 0.000 2.276 87 E HA 0.055 4.405 4.350 0.001 0.000 0.193 87 E C 1.747 178.486 176.600 0.231 0.000 0.983 87 E CA 0.551 57.055 56.400 0.174 0.000 0.861 87 E CB 0.310 30.080 29.700 0.116 0.000 0.817 87 E HN 0.384 nan 8.360 nan 0.000 0.485 88 A N 1.350 124.372 122.820 0.337 0.000 1.898 88 A HA -0.170 4.150 4.320 0.001 0.000 0.216 88 A C 1.931 179.814 177.584 0.498 0.000 1.181 88 A CA 0.927 53.230 52.037 0.444 0.000 0.620 88 A CB -0.667 18.648 19.000 0.526 0.000 0.819 88 A HN 0.285 nan 8.150 nan 0.000 0.442 89 F N 0.851 120.994 119.950 0.322 0.000 2.046 89 F HA -0.192 4.336 4.527 0.001 0.000 0.297 89 F C 2.423 178.183 175.800 -0.066 0.000 1.123 89 F CA 2.048 59.932 58.000 -0.194 0.000 1.199 89 F CB -0.250 38.661 39.000 -0.149 0.000 0.972 89 F HN 0.095 nan 8.300 nan 0.000 0.474 90 R N -0.171 120.407 120.500 0.130 0.000 2.211 90 R HA -0.146 4.194 4.340 0.001 0.000 0.240 90 R C 2.101 178.357 176.300 -0.073 0.000 1.144 90 R CA 1.210 57.309 56.100 -0.001 0.000 0.992 90 R CB -0.815 29.528 30.300 0.071 0.000 0.869 90 R HN 0.306 nan 8.270 nan 0.000 0.462 91 V N 0.452 120.365 119.914 -0.003 0.000 2.255 91 V HA -0.224 3.897 4.120 0.001 0.000 0.243 91 V C 1.911 177.937 176.094 -0.113 0.000 1.038 91 V CA 1.792 64.067 62.300 -0.042 0.000 1.008 91 V CB -0.457 31.351 31.823 -0.024 0.000 0.645 91 V HN 0.097 nan 8.190 nan 0.000 0.449 92 F N 0.541 120.356 119.950 -0.225 0.000 2.095 92 F HA -0.135 4.392 4.527 0.001 0.000 0.298 92 F C 1.591 177.220 175.800 -0.284 0.000 1.104 92 F CA 1.427 59.290 58.000 -0.228 0.000 1.232 92 F CB -0.670 38.170 39.000 -0.266 0.000 0.987 92 F HN 0.193 nan 8.300 nan 0.000 0.475 93 D N 1.476 121.699 120.400 -0.294 0.000 2.685 93 D HA -0.094 4.546 4.640 0.001 0.000 0.230 93 D C 1.113 177.335 176.300 -0.129 0.000 1.098 93 D CA 0.243 54.064 54.000 -0.298 0.000 1.246 93 D CB -0.247 40.247 40.800 -0.511 0.000 1.136 93 D HN 0.026 nan 8.370 nan 0.000 0.472 94 K N 1.157 121.520 120.400 -0.062 0.000 2.585 94 K HA -0.104 4.216 4.320 0.001 0.000 0.194 94 K C 0.760 177.346 176.600 -0.024 0.000 1.037 94 K CA 0.800 57.071 56.287 -0.028 0.000 0.964 94 K CB 0.217 32.729 32.500 0.020 0.000 0.787 94 K HN 0.625 nan 8.250 nan 0.000 0.488 95 D N -2.231 118.155 120.400 -0.023 0.000 2.514 95 D HA 0.035 4.675 4.640 0.001 0.000 0.225 95 D C 0.909 177.210 176.300 0.002 0.000 1.159 95 D CA 0.579 54.574 54.000 -0.010 0.000 0.823 95 D CB 0.379 41.177 40.800 -0.004 0.000 1.097 95 D HN 0.082 nan 8.370 nan 0.000 0.519 96 G N 2.382 111.182 108.800 0.000 0.000 2.149 96 G HA2 -0.306 3.654 3.960 0.001 0.000 0.235 96 G HA3 -0.306 3.654 3.960 0.001 0.000 0.235 96 G C 0.354 175.281 174.900 0.045 0.000 1.018 96 G CA 0.303 45.412 45.100 0.015 0.000 0.728 96 G HN 0.623 nan 8.290 nan 0.000 0.508 97 N N -0.241 118.502 118.700 0.073 0.000 2.276 97 N HA 0.355 5.096 4.740 0.001 0.000 0.212 97 N C 1.755 177.373 175.510 0.179 0.000 1.127 97 N CA 0.299 53.439 53.050 0.149 0.000 0.834 97 N CB 0.371 38.967 38.487 0.182 0.000 1.014 97 N HN 1.231 nan 8.380 nan 0.000 0.491 98 G N 0.053 108.898 108.800 0.076 0.000 2.238 98 G HA2 -0.348 3.612 3.960 0.001 0.000 0.270 98 G HA3 -0.348 3.612 3.960 0.001 0.000 0.270 98 G C -0.329 174.533 174.900 -0.064 0.000 0.977 98 G CA 0.832 45.935 45.100 0.005 0.000 0.639 98 G HN 0.518 nan 8.290 nan 0.000 0.544 99 Y N -0.816 119.589 120.300 0.174 0.000 2.549 99 Y HA 0.733 5.283 4.550 0.001 0.000 0.339 99 Y C 0.668 176.577 175.900 0.014 0.000 1.053 99 Y CA -1.181 57.019 58.100 0.166 0.000 1.105 99 Y CB 1.496 40.015 38.460 0.099 0.000 1.258 99 Y HN 0.060 nan 8.280 nan 0.000 0.478 100 I N 2.104 122.769 120.570 0.159 0.000 2.404 100 I HA 0.391 4.561 4.170 0.001 0.000 0.293 100 I C -0.663 175.501 176.117 0.079 0.000 0.992 100 I CA -0.406 60.886 61.300 -0.013 0.000 1.149 100 I CB 1.480 39.404 38.000 -0.128 0.000 1.315 100 I HN 0.666 nan 8.210 nan 0.000 0.446 101 S N 4.167 119.904 115.700 0.061 0.000 2.536 101 S HA 0.568 5.038 4.470 0.001 0.000 0.298 101 S C 0.759 175.400 174.600 0.068 0.000 1.083 101 S CA -0.395 57.843 58.200 0.063 0.000 0.995 101 S CB 1.930 65.157 63.200 0.045 0.000 1.058 101 S HN 0.730 nan 8.310 nan 0.000 0.488 102 A N 1.989 124.846 122.820 0.062 0.000 1.997 102 A HA -0.006 4.315 4.320 0.001 0.000 0.221 102 A C 2.232 179.859 177.584 0.071 0.000 1.172 102 A CA 2.225 54.302 52.037 0.067 0.000 0.645 102 A CB -1.589 17.441 19.000 0.050 0.000 0.813 102 A HN 1.388 nan 8.150 nan 0.000 0.454 103 A N 0.809 123.662 122.820 0.055 0.000 1.834 103 A HA -0.218 4.102 4.320 0.001 0.000 0.216 103 A C 1.976 179.609 177.584 0.082 0.000 1.203 103 A CA 1.776 53.841 52.037 0.046 0.000 0.621 103 A CB -0.806 18.202 19.000 0.013 0.000 0.841 103 A HN 0.753 nan 8.150 nan 0.000 0.446 104 E N -0.157 120.092 120.200 0.082 0.000 2.204 104 E HA -0.171 4.179 4.350 0.001 0.000 0.194 104 E C 1.882 178.598 176.600 0.193 0.000 0.989 104 E CA 1.252 57.730 56.400 0.130 0.000 0.824 104 E CB -0.514 29.233 29.700 0.077 0.000 0.756 104 E HN 0.459 nan 8.360 nan 0.000 0.477 105 L N 2.226 123.568 121.223 0.198 0.000 1.948 105 L HA -0.178 4.163 4.340 0.001 0.000 0.212 105 L C 2.731 179.729 176.870 0.214 0.000 1.074 105 L CA 2.264 57.276 54.840 0.286 0.000 0.753 105 L CB -0.803 41.371 42.059 0.191 0.000 0.888 105 L HN 0.033 nan 8.230 nan 0.000 0.432 106 R N -1.754 118.837 120.500 0.151 0.000 2.133 106 R HA -0.306 4.034 4.340 0.001 0.000 0.247 106 R C 2.403 178.773 176.300 0.115 0.000 1.151 106 R CA 1.980 58.150 56.100 0.116 0.000 0.971 106 R CB -0.613 29.744 30.300 0.093 0.000 0.866 106 R HN 0.728 nan 8.270 nan 0.000 0.447 107 H N 0.150 119.235 119.070 0.026 0.000 2.253 107 H HA -0.091 4.465 4.556 0.001 0.000 0.296 107 H C 1.915 177.222 175.328 -0.034 0.000 1.067 107 H CA 2.590 58.634 56.048 -0.006 0.000 1.245 107 H CB -0.494 29.258 29.762 -0.016 0.000 1.364 107 H HN 0.046 nan 8.280 nan 0.000 0.494 108 V N 0.678 120.495 119.914 -0.163 0.000 2.568 108 V HA -0.252 3.868 4.120 0.001 0.000 0.253 108 V C 2.564 178.526 176.094 -0.221 0.000 1.072 108 V CA 1.609 63.708 62.300 -0.336 0.000 1.084 108 V CB -0.669 30.860 31.823 -0.489 0.000 0.676 108 V HN 0.450 nan 8.190 nan 0.000 0.469 109 M N 1.007 120.575 119.600 -0.053 0.000 2.358 109 M HA -0.118 4.363 4.480 0.001 0.000 0.264 109 M C 2.318 178.603 176.300 -0.026 0.000 1.064 109 M CA 2.334 57.646 55.300 0.020 0.000 1.093 109 M CB -1.309 31.347 32.600 0.094 0.000 1.401 109 M HN 0.753 nan 8.290 nan 0.000 0.440 110 T N -3.390 111.124 114.554 -0.067 0.000 2.983 110 T HA 0.016 4.366 4.350 0.001 0.000 0.250 110 T C 1.601 176.242 174.700 -0.099 0.000 1.037 110 T CA 0.945 63.006 62.100 -0.064 0.000 1.142 110 T CB -0.601 68.241 68.868 -0.043 0.000 0.876 110 T HN 0.404 nan 8.240 nan 0.000 0.455 111 N N 1.219 119.813 118.700 -0.176 0.000 2.258 111 N HA -0.009 4.731 4.740 0.001 0.000 0.187 111 N C 1.236 176.677 175.510 -0.114 0.000 1.012 111 N CA 0.936 53.886 53.050 -0.166 0.000 0.870 111 N CB -0.340 38.002 38.487 -0.241 0.000 0.977 111 N HN 0.389 nan 8.380 nan 0.000 0.434 112 L N 0.039 121.197 121.223 -0.108 0.000 2.627 112 L HA 0.154 4.494 4.340 0.001 0.000 0.232 112 L C 1.150 177.996 176.870 -0.040 0.000 1.150 112 L CA -0.129 54.669 54.840 -0.070 0.000 0.917 112 L CB -0.009 42.010 42.059 -0.065 0.000 1.104 112 L HN 0.173 nan 8.230 nan 0.000 0.445 113 G N 0.398 109.173 108.800 -0.042 0.000 2.147 113 G HA2 -0.298 3.662 3.960 0.001 0.000 0.244 113 G HA3 -0.298 3.662 3.960 0.001 0.000 0.244 113 G C 0.008 174.902 174.900 -0.011 0.000 1.005 113 G CA 0.231 45.316 45.100 -0.024 0.000 0.713 113 G HN 0.380 nan 8.290 nan 0.000 0.515 114 E N 0.326 120.521 120.200 -0.007 0.000 2.179 114 E HA 0.644 4.994 4.350 0.001 0.000 0.275 114 E C -0.138 176.468 176.600 0.010 0.000 0.945 114 E CA -1.013 55.391 56.400 0.008 0.000 0.792 114 E CB 0.620 30.333 29.700 0.022 0.000 1.125 114 E HN -0.021 nan 8.360 nan 0.000 0.397 115 K N 4.608 125.017 120.400 0.014 0.000 2.299 115 K HA 0.365 4.686 4.320 0.001 0.000 0.268 115 K C -0.663 175.950 176.600 0.022 0.000 1.075 115 K CA -0.318 55.978 56.287 0.016 0.000 0.936 115 K CB 0.221 32.728 32.500 0.012 0.000 1.228 115 K HN 0.561 nan 8.250 nan 0.000 0.454 116 L N 1.518 122.758 121.223 0.028 0.000 2.317 116 L HA 0.348 4.688 4.340 0.001 0.000 0.281 116 L C 0.816 177.704 176.870 0.031 0.000 1.024 116 L CA -0.904 53.956 54.840 0.033 0.000 0.810 116 L CB 1.832 43.918 42.059 0.045 0.000 1.240 116 L HN 0.439 nan 8.230 nan 0.000 0.427 117 T N -1.184 113.386 114.554 0.027 0.000 2.832 117 T HA 0.030 4.380 4.350 0.001 0.000 0.296 117 T C 0.894 175.610 174.700 0.027 0.000 0.968 117 T CA -0.391 61.723 62.100 0.024 0.000 1.107 117 T CB 0.741 69.621 68.868 0.020 0.000 0.916 117 T HN 0.645 nan 8.240 nan 0.000 0.517 118 D N 2.391 122.807 120.400 0.025 0.000 2.276 118 D HA -0.149 4.492 4.640 0.001 0.000 0.200 118 D C 1.779 178.094 176.300 0.024 0.000 1.004 118 D CA 1.484 55.500 54.000 0.026 0.000 0.898 118 D CB 0.318 41.130 40.800 0.021 0.000 0.906 118 D HN 0.687 nan 8.370 nan 0.000 0.457 119 E N 0.192 120.405 120.200 0.021 0.000 2.051 119 E HA -0.085 4.265 4.350 0.001 0.000 0.189 119 E C 1.742 178.355 176.600 0.022 0.000 0.979 119 E CA 0.617 57.028 56.400 0.019 0.000 0.803 119 E CB -0.503 29.207 29.700 0.016 0.000 0.761 119 E HN 0.491 nan 8.360 nan 0.000 0.451 120 E N 0.717 120.931 120.200 0.024 0.000 2.511 120 E HA 0.004 4.354 4.350 0.001 0.000 0.196 120 E C 1.573 178.193 176.600 0.034 0.000 1.066 120 E CA -0.066 56.349 56.400 0.026 0.000 0.871 120 E CB 0.403 30.118 29.700 0.025 0.000 0.863 120 E HN -0.026 nan 8.360 nan 0.000 0.520 121 V N 0.698 120.634 119.914 0.037 0.000 2.690 121 V HA -0.109 4.011 4.120 0.001 0.000 0.240 121 V C 1.505 177.625 176.094 0.044 0.000 1.078 121 V CA 0.921 63.249 62.300 0.048 0.000 1.102 121 V CB 0.201 32.057 31.823 0.055 0.000 0.800 121 V HN 0.159 nan 8.190 nan 0.000 0.479 122 D N -0.112 120.310 120.400 0.036 0.000 2.351 122 D HA -0.153 4.487 4.640 0.001 0.000 0.216 122 D C 1.990 178.308 176.300 0.029 0.000 0.968 122 D CA 0.733 54.752 54.000 0.031 0.000 0.899 122 D CB 0.158 40.973 40.800 0.025 0.000 0.907 122 D HN 0.317 nan 8.370 nan 0.000 0.514 123 Q N -0.127 119.690 119.800 0.028 0.000 2.212 123 Q HA 0.033 4.373 4.340 0.001 0.000 0.199 123 Q C 2.058 178.074 176.000 0.027 0.000 0.950 123 Q CA 0.425 56.242 55.803 0.024 0.000 0.863 123 Q CB 0.230 28.981 28.738 0.022 0.000 0.944 123 Q HN 0.363 nan 8.270 nan 0.000 0.465 124 M N -0.271 119.350 119.600 0.034 0.000 2.074 124 M HA -0.129 4.352 4.480 0.001 0.000 0.258 124 M C 2.120 178.444 176.300 0.039 0.000 1.083 124 M CA 0.872 56.193 55.300 0.035 0.000 1.128 124 M CB -0.445 32.181 32.600 0.044 0.000 1.301 124 M HN 0.052 nan 8.290 nan 0.000 0.417 125 I N 0.423 121.023 120.570 0.049 0.000 2.130 125 I HA -0.431 3.739 4.170 0.001 0.000 0.241 125 I C 2.508 178.653 176.117 0.047 0.000 1.023 125 I CA 2.004 63.337 61.300 0.056 0.000 1.293 125 I CB -1.342 36.691 38.000 0.054 0.000 1.001 125 I HN 0.443 nan 8.210 nan 0.000 0.407 126 R N 0.397 120.919 120.500 0.036 0.000 2.113 126 R HA -0.249 4.091 4.340 0.001 0.000 0.231 126 R C 2.271 178.587 176.300 0.027 0.000 1.129 126 R CA 2.293 58.410 56.100 0.029 0.000 0.915 126 R CB -0.471 29.843 30.300 0.022 0.000 0.837 126 R HN 0.447 nan 8.270 nan 0.000 0.430 127 E N -0.537 119.676 120.200 0.022 0.000 2.331 127 E HA -0.177 4.173 4.350 0.001 0.000 0.199 127 E C 1.359 177.969 176.600 0.017 0.000 1.008 127 E CA 1.037 57.446 56.400 0.015 0.000 0.843 127 E CB 0.042 29.748 29.700 0.010 0.000 0.761 127 E HN 0.473 nan 8.360 nan 0.000 0.507 128 A N 0.467 123.305 122.820 0.029 0.000 2.081 128 A HA -0.021 4.299 4.320 0.001 0.000 0.214 128 A C 0.867 178.480 177.584 0.049 0.000 1.158 128 A CA 0.220 52.279 52.037 0.037 0.000 0.724 128 A CB 0.146 19.184 19.000 0.063 0.000 0.826 128 A HN 0.186 nan 8.150 nan 0.000 0.463 129 D N -0.262 120.168 120.400 0.049 0.000 2.308 129 D HA 0.361 5.001 4.640 0.001 0.000 0.251 129 D C 0.818 177.139 176.300 0.035 0.000 1.127 129 D CA -0.069 53.963 54.000 0.053 0.000 0.876 129 D CB 0.619 41.450 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 -0.019 4.151 4.170 0.001 0.000 0.296 130 I C 1.083 177.214 176.117 0.022 0.000 1.226 130 I CA 0.136 61.449 61.300 0.022 0.000 1.394 130 I CB 0.191 38.199 38.000 0.014 0.000 1.171 130 I HN 0.380 nan 8.210 nan 0.000 0.442 131 D N 0.689 121.108 120.400 0.032 0.000 2.363 131 D HA 0.093 4.734 4.640 0.001 0.000 0.214 131 D C 1.506 177.820 176.300 0.023 0.000 1.093 131 D CA 0.635 54.652 54.000 0.028 0.000 0.837 131 D CB 0.384 41.207 40.800 0.038 0.000 0.948 131 D HN 0.332 nan 8.370 nan 0.000 0.507 132 G N 2.353 111.167 108.800 0.023 0.000 2.189 132 G HA2 -0.356 3.604 3.960 0.001 0.000 0.267 132 G HA3 -0.356 3.604 3.960 0.001 0.000 0.267 132 G C 0.571 175.475 174.900 0.007 0.000 0.975 132 G CA 0.523 45.631 45.100 0.015 0.000 0.644 132 G HN 0.558 nan 8.290 nan 0.000 0.537 133 D N 0.825 121.229 120.400 0.007 0.000 2.348 133 D HA 0.239 4.880 4.640 0.001 0.000 0.248 133 D C 1.747 178.031 176.300 -0.027 0.000 1.142 133 D CA 0.758 54.745 54.000 -0.022 0.000 0.904 133 D CB -0.915 39.856 40.800 -0.047 0.000 0.901 133 D HN 1.579 nan 8.370 nan 0.000 0.523 134 G N 0.985 109.784 108.800 -0.000 0.000 2.180 134 G HA2 -0.323 3.637 3.960 0.001 0.000 0.263 134 G HA3 -0.323 3.637 3.960 0.001 0.000 0.263 134 G C 0.042 174.953 174.900 0.018 0.000 0.989 134 G CA 0.906 46.009 45.100 0.006 0.000 0.692 134 G HN 0.704 nan 8.290 nan 0.000 0.526 135 Q N -1.551 118.271 119.800 0.037 0.000 2.377 135 Q HA 0.661 5.001 4.340 0.001 0.000 0.279 135 Q C -0.561 175.548 176.000 0.180 0.000 1.049 135 Q CA -0.938 54.919 55.803 0.091 0.000 0.825 135 Q CB 2.425 31.192 28.738 0.049 0.000 1.401 135 Q HN 0.859 nan 8.270 nan 0.000 0.404 136 V N 0.222 120.267 119.914 0.219 0.000 2.407 136 V HA 0.531 4.652 4.120 0.001 0.000 0.278 136 V C -0.560 175.752 176.094 0.364 0.000 1.037 136 V CA -0.626 61.828 62.300 0.257 0.000 0.900 136 V CB 0.262 32.227 31.823 0.237 0.000 0.983 136 V HN 0.879 nan 8.190 nan 0.000 0.459 137 N N 3.021 121.896 118.700 0.292 0.000 2.476 137 N HA 0.283 5.024 4.740 0.001 0.000 0.276 137 N C 0.629 176.094 175.510 -0.075 0.000 1.204 137 N CA -0.745 52.373 53.050 0.114 0.000 0.974 137 N CB 0.545 39.024 38.487 -0.014 0.000 1.204 137 N HN 0.596 nan 8.380 nan 0.000 0.543 138 Y N 0.354 120.206 120.300 -0.745 0.000 2.002 138 Y HA -0.329 4.221 4.550 0.000 0.000 0.268 138 Y C 1.673 177.404 175.900 -0.283 0.000 1.177 138 Y CA 2.498 59.992 58.100 -1.009 0.000 1.111 138 Y CB -0.693 37.199 38.460 -0.947 0.000 0.952 138 Y HN 0.741 nan 8.280 nan 0.000 0.491 139 E N 0.305 120.266 120.200 -0.398 0.000 2.072 139 E HA -0.302 4.048 4.350 0.001 0.000 0.218 139 E C 2.183 178.644 176.600 -0.232 0.000 1.051 139 E CA 2.541 58.741 56.400 -0.334 0.000 0.880 139 E CB -0.528 29.091 29.700 -0.136 0.000 0.783 139 E HN 0.804 nan 8.360 nan 0.000 0.473 140 E N -0.230 119.920 120.200 -0.084 0.000 2.160 140 E HA -0.225 4.125 4.350 0.001 0.000 0.195 140 E C 2.127 178.731 176.600 0.007 0.000 0.991 140 E CA 1.004 57.392 56.400 -0.021 0.000 0.810 140 E CB -0.444 29.284 29.700 0.046 0.000 0.742 140 E HN 0.265 nan 8.360 nan 0.000 0.466 141 F N 2.652 122.521 119.950 -0.135 0.000 2.075 141 F HA -0.190 4.337 4.527 0.000 0.000 0.297 141 F C 2.258 177.960 175.800 -0.162 0.000 1.113 141 F CA 1.238 59.193 58.000 -0.076 0.000 1.218 141 F CB -0.366 38.679 39.000 0.076 0.000 0.984 141 F HN -0.207 nan 8.300 nan 0.000 0.472 142 V N 0.625 120.376 119.914 -0.272 0.000 2.380 142 V HA -0.328 3.792 4.120 0.001 0.000 0.251 142 V C 2.466 178.398 176.094 -0.269 0.000 1.063 142 V CA 2.002 64.077 62.300 -0.374 0.000 1.055 142 V CB -0.833 30.640 31.823 -0.584 0.000 0.657 142 V HN 0.405 nan 8.190 nan 0.000 0.455 143 Q N -0.886 118.785 119.800 -0.215 0.000 1.990 143 Q HA -0.180 4.160 4.340 0.001 0.000 0.200 143 Q C 2.318 178.230 176.000 -0.148 0.000 0.980 143 Q CA 1.789 57.502 55.803 -0.150 0.000 0.832 143 Q CB -0.528 28.146 28.738 -0.107 0.000 0.897 143 Q HN 0.587 nan 8.270 nan 0.000 0.427 144 M N 0.011 119.518 119.600 -0.156 0.000 2.088 144 M HA -0.250 4.230 4.480 0.001 0.000 0.256 144 M C 2.039 178.222 176.300 -0.195 0.000 1.071 144 M CA 1.704 56.912 55.300 -0.155 0.000 1.097 144 M CB -0.352 32.156 32.600 -0.154 0.000 1.315 144 M HN 0.193 nan 8.290 nan 0.000 0.406 145 M N 0.577 119.995 119.600 -0.304 0.000 2.139 145 M HA -0.159 4.321 4.480 0.001 0.000 0.260 145 M C 2.405 178.605 176.300 -0.167 0.000 1.078 145 M CA 3.039 58.170 55.300 -0.282 0.000 1.106 145 M CB -1.073 31.286 32.600 -0.402 0.000 1.275 145 M HN 0.582 nan 8.290 nan 0.000 0.425 146 T N -0.352 114.111 114.554 -0.152 0.000 2.622 146 T HA -0.025 4.326 4.350 0.001 0.000 0.266 146 T C 1.085 175.738 174.700 -0.079 0.000 1.047 146 T CA 0.845 62.887 62.100 -0.097 0.000 1.159 146 T CB -1.589 67.228 68.868 -0.086 0.000 0.863 146 T HN 0.551 nan 8.240 nan 0.000 0.422 147 A N 2.797 125.566 122.820 -0.084 0.000 2.573 147 A HA 0.286 4.606 4.320 0.001 0.000 0.250 147 A C 0.529 178.079 177.584 -0.056 0.000 1.049 147 A CA -0.008 51.990 52.037 -0.064 0.000 0.767 147 A CB -0.345 18.616 19.000 -0.064 0.000 0.965 147 A HN 0.689 nan 8.150 nan 0.000 0.514 148 K N 0.000 120.375 120.400 -0.042 0.000 2.780 148 K HA 0.000 4.320 4.320 0.001 0.000 0.191 148 K CA 0.000 56.267 56.287 -0.034 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