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 3izb_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MGRVRTKTVK RASKALIERY YPKLTLDFQT NKRLCDEIAT IQSKRLRNKI DATA SEQUENCE AGYTTHLMKR IQKGPVRGIS FKLQEEERER KDQYVPEVSA LDLSRSNGVL DATA SEQUENCE NVDNQTSDLV KSLGLKLPLS VINVSAQRDR RYRKRV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 G N -1.907 106.908 108.800 0.026 0.000 2.320 2 G HA2 0.909 4.869 3.960 -0.000 0.000 0.296 2 G HA3 0.909 4.869 3.960 -0.000 0.000 0.296 2 G C -1.153 173.761 174.900 0.023 0.000 1.306 2 G CA 1.178 46.300 45.100 0.036 0.000 0.836 2 G HN 2.961 nan 8.290 nan 0.000 0.517 3 R N -1.720 118.794 120.500 0.023 0.000 2.633 3 R HA 0.938 5.278 4.340 -0.000 0.000 0.256 3 R C -0.786 175.496 176.300 -0.029 0.000 1.131 3 R CA 0.167 56.262 56.100 -0.007 0.000 0.994 3 R CB 1.120 nan 30.300 nan 0.000 1.261 3 R HN 2.324 nan 8.270 nan 0.000 0.446 4 V N 3.031 122.890 119.914 -0.091 0.000 2.416 4 V HA 0.116 4.236 4.120 -0.000 0.000 0.314 4 V C 0.005 175.936 176.094 -0.271 0.000 1.724 4 V CA -0.028 62.122 62.300 -0.249 0.000 1.127 4 V CB 0.769 32.336 31.823 -0.427 0.000 1.613 4 V HN 1.061 nan 8.190 nan 0.000 0.493 5 R N 1.604 121.977 120.500 -0.212 0.000 2.688 5 R HA 0.440 4.780 4.340 -0.000 0.000 0.236 5 R C 0.454 176.720 176.300 -0.057 0.000 0.981 5 R CA 0.786 56.834 56.100 -0.085 0.000 1.139 5 R CB 1.790 32.071 30.300 -0.032 0.000 1.677 5 R HN 0.974 nan 8.270 nan 0.000 0.554 6 T N -3.433 111.075 114.554 -0.076 0.000 2.685 6 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 6 T C -0.001 174.661 174.700 -0.064 0.000 2.138 6 T CA -0.110 61.912 62.100 -0.129 0.000 0.931 6 T CB 1.096 69.904 68.868 -0.100 0.000 2.283 6 T HN -0.006 nan 8.240 nan 0.000 0.378 7 K N -0.869 119.509 120.400 -0.036 0.000 3.695 7 K HA -0.306 4.014 4.320 -0.000 0.000 0.416 7 K C 1.714 178.312 176.600 -0.004 0.000 0.459 7 K CA 2.593 58.879 56.287 -0.003 0.000 1.825 7 K CB -2.441 30.064 32.500 0.008 0.000 0.891 7 K HN 1.032 nan 8.250 nan 0.000 0.469 8 T N -1.093 113.450 114.554 -0.018 0.000 2.857 8 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 8 T C 1.841 176.525 174.700 -0.027 0.000 1.048 8 T CA 1.486 63.576 62.100 -0.017 0.000 1.139 8 T CB -0.252 68.605 68.868 -0.019 0.000 0.874 8 T HN 0.140 nan 8.240 nan 0.000 0.455 9 V N 1.978 121.861 119.914 -0.051 0.000 2.307 9 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 9 V C 2.787 178.853 176.094 -0.047 0.000 1.045 9 V CA 1.895 64.155 62.300 -0.068 0.000 1.024 9 V CB -0.623 31.124 31.823 -0.127 0.000 0.651 9 V HN 0.477 nan 8.190 nan 0.000 0.449 10 K N -0.076 120.303 120.400 -0.034 0.000 2.057 10 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 10 K C 2.391 178.994 176.600 0.005 0.000 1.049 10 K CA 1.558 57.841 56.287 -0.006 0.000 0.931 10 K CB -0.266 32.244 32.500 0.017 0.000 0.714 10 K HN 0.309 nan 8.250 nan 0.000 0.440 11 R N 0.952 121.458 120.500 0.010 0.000 2.073 11 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 11 R C 2.230 178.537 176.300 0.012 0.000 1.134 11 R CA 1.552 57.666 56.100 0.022 0.000 0.952 11 R CB -0.257 30.057 30.300 0.023 0.000 0.850 11 R HN 0.202 nan 8.270 nan 0.000 0.433 12 A N 0.478 123.297 122.820 -0.002 0.000 1.898 12 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 12 A C 2.201 179.776 177.584 -0.014 0.000 1.181 12 A CA 1.853 53.885 52.037 -0.009 0.000 0.620 12 A CB -0.697 18.292 19.000 -0.019 0.000 0.819 12 A HN 0.631 nan 8.150 nan 0.000 0.442 13 S N -0.182 115.507 115.700 -0.019 0.000 2.382 13 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 13 S C 1.816 176.408 174.600 -0.012 0.000 1.027 13 S CA 1.593 59.780 58.200 -0.022 0.000 0.991 13 S CB -0.274 62.913 63.200 -0.022 0.000 0.823 13 S HN 0.373 nan 8.310 nan 0.000 0.469 14 K N 2.285 122.682 120.400 -0.006 0.000 2.097 14 K HA 0.336 4.656 4.320 -0.000 0.000 0.205 14 K C 2.380 178.979 176.600 -0.002 0.000 1.050 14 K CA 1.217 57.498 56.287 -0.009 0.000 0.938 14 K CB -1.193 31.299 32.500 -0.013 0.000 0.718 14 K HN 0.484 nan 8.250 nan 0.000 0.442 15 A N 0.613 123.439 122.820 0.010 0.000 1.902 15 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 15 A C 2.114 179.721 177.584 0.039 0.000 1.181 15 A CA 1.361 53.411 52.037 0.021 0.000 0.623 15 A CB -0.681 18.334 19.000 0.025 0.000 0.818 15 A HN 0.210 nan 8.150 nan 0.000 0.443 16 L N -0.522 120.715 121.223 0.024 0.000 2.141 16 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 16 L C 2.359 179.265 176.870 0.060 0.000 1.094 16 L CA 0.835 55.691 54.840 0.026 0.000 0.763 16 L CB -0.474 41.533 42.059 -0.086 0.000 0.908 16 L HN 0.371 nan 8.230 nan 0.000 0.437 17 I N -0.375 120.205 120.570 0.017 0.000 2.208 17 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 17 I C 0.932 176.948 176.117 -0.168 0.000 1.097 17 I CA 0.812 62.114 61.300 0.004 0.000 1.363 17 I CB -0.291 37.728 38.000 0.032 0.000 1.051 17 I HN 0.280 nan 8.210 nan 0.000 0.413 18 E N 1.307 121.431 120.200 -0.128 0.000 2.413 18 E HA 0.078 4.428 4.350 -0.000 0.000 0.263 18 E C 0.383 176.876 176.600 -0.179 0.000 1.015 18 E CA -0.070 56.205 56.400 -0.210 0.000 0.916 18 E CB 0.613 30.252 29.700 -0.102 0.000 0.947 18 E HN 0.219 nan 8.360 nan 0.000 0.440 19 R N 0.650 120.958 120.500 -0.319 0.000 1.238 19 R HA -0.354 3.986 4.340 -0.000 0.000 0.031 19 R C 1.688 177.808 176.300 -0.300 0.000 0.958 19 R CA 2.199 58.102 56.100 -0.328 0.000 1.983 19 R CB -1.681 28.387 30.300 -0.387 0.000 0.178 19 R HN 0.627 nan 8.270 nan 0.000 0.730 20 Y N -0.616 119.585 120.300 -0.166 0.000 2.206 20 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 20 Y C 0.623 176.548 175.900 0.041 0.000 1.123 20 Y CA 1.187 59.252 58.100 -0.057 0.000 1.142 20 Y CB 0.039 38.484 38.460 -0.024 0.000 1.006 20 Y HN 0.198 nan 8.280 nan 0.000 0.518 21 Y N -1.995 118.410 120.300 0.175 0.000 2.519 21 Y HA -0.170 4.380 4.550 -0.000 0.000 0.021 21 Y C -2.264 173.667 175.900 0.053 0.000 1.717 21 Y CA -1.201 56.946 58.100 0.078 0.000 1.410 21 Y CB -1.486 37.001 38.460 0.044 0.000 2.057 21 Y HN -0.004 nan 8.280 nan 0.000 0.256 22 P HA 0.430 nan 4.420 nan 0.000 0.279 22 P C -1.309 176.024 177.300 0.055 0.000 1.282 22 P CA -0.406 62.751 63.100 0.094 0.000 0.788 22 P CB 0.978 32.720 31.700 0.069 0.000 1.139 23 K N -0.292 120.118 120.400 0.016 0.000 2.397 23 K HA 0.390 4.710 4.320 -0.000 0.000 0.253 23 K C 0.952 177.544 176.600 -0.014 0.000 0.932 23 K CA -0.506 55.782 56.287 0.001 0.000 0.795 23 K CB 1.799 34.294 32.500 -0.007 0.000 1.159 23 K HN 0.209 nan 8.250 nan 0.000 0.424 24 L N 0.261 121.472 121.223 -0.020 0.000 2.034 24 L HA 0.000 4.340 4.340 -0.000 0.000 0.203 24 L C 1.161 178.006 176.870 -0.042 0.000 1.074 24 L CA 1.459 56.282 54.840 -0.027 0.000 0.748 24 L CB -0.178 41.864 42.059 -0.027 0.000 0.905 24 L HN 0.942 nan 8.230 nan 0.000 0.439 25 T N -4.714 109.810 114.554 -0.050 0.000 2.584 25 T HA 0.335 4.685 4.350 -0.000 0.000 0.273 25 T C 0.045 174.696 174.700 -0.081 0.000 0.978 25 T CA -0.767 61.289 62.100 -0.073 0.000 1.159 25 T CB 0.582 69.410 68.868 -0.065 0.000 1.556 25 T HN -0.104 nan 8.240 nan 0.000 0.472 26 L N 1.059 122.226 121.223 -0.094 0.000 2.348 26 L HA 0.283 4.623 4.340 -0.000 0.000 0.200 26 L C 0.854 177.701 176.870 -0.038 0.000 1.154 26 L CA -0.182 54.602 54.840 -0.094 0.000 0.856 26 L CB -0.272 41.725 42.059 -0.104 0.000 1.297 26 L HN 0.823 nan 8.230 nan 0.000 0.550 27 D N -1.272 119.125 120.400 -0.005 0.000 2.631 27 D HA -0.209 4.431 4.640 -0.000 0.000 0.225 27 D C 0.697 177.025 176.300 0.047 0.000 1.189 27 D CA 0.756 54.775 54.000 0.031 0.000 0.871 27 D CB 0.364 41.194 40.800 0.051 0.000 1.224 27 D HN 0.278 nan 8.370 nan 0.000 0.510 28 F N 0.478 120.423 119.950 -0.009 0.000 2.075 28 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 28 F C 2.316 178.109 175.800 -0.011 0.000 1.113 28 F CA 1.485 59.478 58.000 -0.011 0.000 1.218 28 F CB 0.074 39.069 39.000 -0.009 0.000 0.984 28 F HN 0.543 nan 8.300 nan 0.000 0.472 29 Q N -0.895 119.048 119.800 0.238 0.000 2.311 29 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 29 Q C 1.940 177.989 176.000 0.081 0.000 0.954 29 Q CA 1.553 57.438 55.803 0.136 0.000 0.885 29 Q CB -0.865 27.918 28.738 0.075 0.000 0.963 29 Q HN 0.469 nan 8.270 nan 0.000 0.471 30 T N -0.178 114.412 114.554 0.060 0.000 2.720 30 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 30 T C 1.750 176.459 174.700 0.015 0.000 1.037 30 T CA 1.470 63.587 62.100 0.028 0.000 1.144 30 T CB -0.491 68.388 68.868 0.018 0.000 0.864 30 T HN 0.338 nan 8.240 nan 0.000 0.444 31 N N 1.056 119.761 118.700 0.008 0.000 2.188 31 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 31 N C 2.000 177.508 175.510 -0.003 0.000 1.018 31 N CA 1.046 54.083 53.050 -0.022 0.000 0.858 31 N CB -0.105 38.330 38.487 -0.086 0.000 0.989 31 N HN 0.489 nan 8.380 nan 0.000 0.426 32 K N 0.645 121.072 120.400 0.045 0.000 2.147 32 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 32 K C 2.089 178.704 176.600 0.026 0.000 1.049 32 K CA 0.969 57.289 56.287 0.054 0.000 0.936 32 K CB 0.012 32.576 32.500 0.107 0.000 0.722 32 K HN 0.191 nan 8.250 nan 0.000 0.446 33 R N 0.958 121.471 120.500 0.021 0.000 2.105 33 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 33 R C 2.323 178.617 176.300 -0.009 0.000 1.135 33 R CA 0.939 57.043 56.100 0.006 0.000 0.967 33 R CB -0.448 29.856 30.300 0.007 0.000 0.861 33 R HN 0.153 nan 8.270 nan 0.000 0.442 34 L N 0.799 122.012 121.223 -0.016 0.000 2.046 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 34 L C 2.216 179.063 176.870 -0.038 0.000 1.077 34 L CA 1.889 56.708 54.840 -0.034 0.000 0.747 34 L CB -0.790 41.247 42.059 -0.035 0.000 0.896 34 L HN 0.450 nan 8.230 nan 0.000 0.432 35 C N 0.606 119.891 119.300 -0.025 0.000 2.422 35 C HA -0.169 4.290 4.460 -0.000 0.000 0.279 35 C C 2.214 177.191 174.990 -0.022 0.000 1.305 35 C CA 1.125 60.129 59.018 -0.023 0.000 1.757 35 C CB -0.883 26.852 27.740 -0.008 0.000 1.962 35 C HN 0.598 nan 8.230 nan 0.000 0.499 36 D N 0.361 120.752 120.400 -0.015 0.000 2.084 36 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 36 D C 2.261 178.545 176.300 -0.028 0.000 0.990 36 D CA 1.743 55.733 54.000 -0.016 0.000 0.826 36 D CB -0.416 40.379 40.800 -0.008 0.000 0.971 36 D HN 0.691 nan 8.370 nan 0.000 0.453 37 E N -0.438 119.739 120.200 -0.038 0.000 2.072 37 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 37 E C 1.166 177.720 176.600 -0.077 0.000 0.982 37 E CA 0.522 56.891 56.400 -0.052 0.000 0.803 37 E CB 0.207 29.873 29.700 -0.056 0.000 0.755 37 E HN 0.405 nan 8.360 nan 0.000 0.453 38 I N -5.795 114.719 120.570 -0.093 0.000 3.861 38 I HA 0.624 4.794 4.170 -0.000 0.000 0.262 38 I C 1.036 177.108 176.117 -0.074 0.000 1.269 38 I CA -0.299 60.935 61.300 -0.110 0.000 1.140 38 I CB 1.338 39.240 38.000 -0.163 0.000 1.424 38 I HN 0.021 nan 8.210 nan 0.000 0.527 39 A N -0.354 122.424 122.820 -0.070 0.000 3.870 39 A HA -0.346 3.974 4.320 -0.000 0.000 0.246 39 A C 1.724 179.282 177.584 -0.044 0.000 0.669 39 A CA 2.798 54.803 52.037 -0.053 0.000 1.221 39 A CB -2.530 16.443 19.000 -0.045 0.000 1.199 39 A HN 1.781 nan 8.150 nan 0.000 0.685 40 T N -2.628 111.901 114.554 -0.041 0.000 10.222 40 T HA -0.291 4.059 4.350 -0.000 0.000 0.382 40 T C 0.291 174.976 174.700 -0.025 0.000 1.698 40 T CA 2.536 64.618 62.100 -0.031 0.000 2.662 40 T CB -1.321 67.531 68.868 -0.026 0.000 2.712 40 T HN 2.090 nan 8.240 nan 0.000 1.066 41 I N 2.564 123.118 120.570 -0.027 0.000 2.437 41 I HA 0.444 4.614 4.170 -0.000 0.000 0.279 41 I C -0.640 175.464 176.117 -0.023 0.000 1.028 41 I CA -0.709 60.577 61.300 -0.023 0.000 1.142 41 I CB 0.928 38.913 38.000 -0.024 0.000 1.266 41 I HN 0.331 nan 8.210 nan 0.000 0.461 42 Q N 4.837 124.628 119.800 -0.016 0.000 2.341 42 Q HA 0.482 4.822 4.340 -0.000 0.000 0.268 42 Q C -0.698 175.299 176.000 -0.006 0.000 1.013 42 Q CA -0.622 55.175 55.803 -0.010 0.000 0.798 42 Q CB 1.939 30.673 28.738 -0.008 0.000 1.253 42 Q HN 0.480 nan 8.270 nan 0.000 0.457 43 S N 1.775 117.472 115.700 -0.004 0.000 2.617 43 S HA 0.148 4.618 4.470 -0.000 0.000 0.269 43 S C 0.854 175.458 174.600 0.005 0.000 1.292 43 S CA -0.501 57.699 58.200 0.000 0.000 1.010 43 S CB 1.155 64.356 63.200 0.000 0.000 0.944 43 S HN 0.831 nan 8.310 nan 0.000 0.536 44 K N 1.868 122.271 120.400 0.006 0.000 1.978 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.214 44 K C 2.122 178.729 176.600 0.011 0.000 1.049 44 K CA 1.528 57.819 56.287 0.006 0.000 0.939 44 K CB -0.200 32.303 32.500 0.004 0.000 0.721 44 K HN 0.600 nan 8.250 nan 0.000 0.441 45 R N 0.317 120.824 120.500 0.013 0.000 2.093 45 R HA 0.031 4.371 4.340 -0.000 0.000 0.224 45 R C 2.378 178.695 176.300 0.028 0.000 1.101 45 R CA 0.922 57.033 56.100 0.018 0.000 0.979 45 R CB -0.187 30.123 30.300 0.016 0.000 0.877 45 R HN 0.244 nan 8.270 nan 0.000 0.441 46 L N 1.282 122.520 121.223 0.026 0.000 2.201 46 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 46 L C 2.562 179.451 176.870 0.032 0.000 1.105 46 L CA 1.157 56.015 54.840 0.030 0.000 0.775 46 L CB -0.752 41.319 42.059 0.020 0.000 0.913 46 L HN 0.220 nan 8.230 nan 0.000 0.440 47 R N 0.991 121.507 120.500 0.026 0.000 2.117 47 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 47 R C 1.626 177.954 176.300 0.046 0.000 1.143 47 R CA 2.150 58.266 56.100 0.027 0.000 0.968 47 R CB -0.920 29.393 30.300 0.022 0.000 0.863 47 R HN 0.401 nan 8.270 nan 0.000 0.444 48 N N 0.542 119.283 118.700 0.069 0.000 2.120 48 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 48 N C 1.438 176.999 175.510 0.086 0.000 1.024 48 N CA 1.494 54.609 53.050 0.109 0.000 0.852 48 N CB 0.017 38.583 38.487 0.132 0.000 1.003 48 N HN 0.219 nan 8.380 nan 0.000 0.424 49 K N 0.800 121.246 120.400 0.078 0.000 2.097 49 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 49 K C 2.123 178.785 176.600 0.103 0.000 1.049 49 K CA 0.860 57.203 56.287 0.093 0.000 0.933 49 K CB -0.492 32.073 32.500 0.108 0.000 0.717 49 K HN 0.414 nan 8.250 nan 0.000 0.442 50 I N -0.769 119.835 120.570 0.057 0.000 2.286 50 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 50 I C 2.252 178.387 176.117 0.029 0.000 1.115 50 I CA 1.628 62.943 61.300 0.025 0.000 1.392 50 I CB -0.585 37.403 38.000 -0.019 0.000 1.065 50 I HN -0.046 nan 8.210 nan 0.000 0.418 51 A N 1.394 124.217 122.820 0.005 0.000 1.902 51 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 51 A C 2.428 179.958 177.584 -0.089 0.000 1.181 51 A CA 1.755 53.770 52.037 -0.037 0.000 0.623 51 A CB -1.805 17.171 19.000 -0.040 0.000 0.818 51 A HN 0.569 nan 8.150 nan 0.000 0.443 52 G N -2.259 106.481 108.800 -0.099 0.000 2.408 52 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 52 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 52 G C 1.557 176.223 174.900 -0.390 0.000 1.150 52 G CA 1.091 46.044 45.100 -0.246 0.000 0.776 52 G HN 0.582 nan 8.290 nan 0.000 0.542 53 Y N 1.997 122.163 120.300 -0.224 0.000 2.181 53 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 53 Y C 3.348 179.219 175.900 -0.048 0.000 1.146 53 Y CA 2.132 60.193 58.100 -0.064 0.000 1.164 53 Y CB 0.017 38.485 38.460 0.012 0.000 0.982 53 Y HN 0.334 nan 8.280 nan 0.000 0.515 54 T N -3.284 111.365 114.554 0.158 0.000 2.821 54 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 54 T C 1.816 176.515 174.700 -0.000 0.000 1.046 54 T CA 1.638 63.785 62.100 0.077 0.000 1.139 54 T CB -1.255 67.631 68.868 0.030 0.000 0.871 54 T HN 0.507 nan 8.240 nan 0.000 0.454 55 T N 0.355 114.848 114.554 -0.103 0.000 2.788 55 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 55 T C 1.849 176.516 174.700 -0.055 0.000 1.044 55 T CA 1.368 63.397 62.100 -0.118 0.000 1.139 55 T CB -0.817 67.941 68.868 -0.183 0.000 0.867 55 T HN 0.560 nan 8.240 nan 0.000 0.454 56 H N 1.578 120.628 119.070 -0.032 0.000 2.321 56 H HA 0.129 4.684 4.556 -0.000 0.000 0.300 56 H C 2.443 177.755 175.328 -0.027 0.000 1.087 56 H CA 1.331 57.350 56.048 -0.048 0.000 1.319 56 H CB -0.619 29.085 29.762 -0.097 0.000 1.379 56 H HN 0.343 nan 8.280 nan 0.000 0.501 57 L N 0.082 121.394 121.223 0.147 0.000 2.083 57 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 57 L C 2.722 179.624 176.870 0.053 0.000 1.083 57 L CA 0.735 55.633 54.840 0.097 0.000 0.752 57 L CB -0.281 41.853 42.059 0.125 0.000 0.899 57 L HN 0.183 nan 8.230 nan 0.000 0.433 58 M N -0.330 119.291 119.600 0.034 0.000 2.175 58 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 58 M C 2.205 178.510 176.300 0.007 0.000 1.063 58 M CA 1.714 57.020 55.300 0.011 0.000 1.119 58 M CB -0.735 31.860 32.600 -0.009 0.000 1.377 58 M HN 0.177 nan 8.290 nan 0.000 0.415 59 K N -0.370 120.039 120.400 0.013 0.000 2.147 59 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 59 K C 2.067 178.673 176.600 0.009 0.000 1.049 59 K CA 1.089 57.381 56.287 0.009 0.000 0.936 59 K CB -0.111 32.393 32.500 0.007 0.000 0.722 59 K HN 0.370 nan 8.250 nan 0.000 0.446 60 R N 0.610 121.119 120.500 0.015 0.000 2.070 60 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 60 R C 2.348 178.651 176.300 0.006 0.000 1.138 60 R CA 1.496 57.602 56.100 0.011 0.000 0.936 60 R CB -0.366 29.944 30.300 0.016 0.000 0.839 60 R HN 0.171 nan 8.270 nan 0.000 0.429 61 I N 1.175 121.748 120.570 0.005 0.000 2.494 61 I HA -0.114 4.056 4.170 -0.000 0.000 0.250 61 I C 1.566 177.680 176.117 -0.004 0.000 1.112 61 I CA 0.063 61.364 61.300 0.001 0.000 1.438 61 I CB -0.408 37.592 38.000 0.000 0.000 1.111 61 I HN 0.268 nan 8.210 nan 0.000 0.431 62 Q N 3.078 122.875 119.800 -0.006 0.000 2.861 62 Q HA -0.111 4.229 4.340 -0.000 0.000 0.240 62 Q C -0.284 175.708 176.000 -0.014 0.000 1.162 62 Q CA -0.005 55.791 55.803 -0.012 0.000 1.078 62 Q CB -0.053 28.677 28.738 -0.014 0.000 1.349 62 Q HN 0.208 nan 8.270 nan 0.000 0.595 63 K N -1.028 119.360 120.400 -0.019 0.000 3.689 63 K HA -0.169 4.150 4.320 -0.000 0.000 0.276 63 K C -0.570 176.016 176.600 -0.023 0.000 0.932 63 K CA 0.604 56.877 56.287 -0.023 0.000 0.758 63 K CB -2.475 30.013 32.500 -0.020 0.000 1.500 63 K HN 0.873 nan 8.250 nan 0.000 0.448 64 G N 1.270 110.053 108.800 -0.028 0.000 2.193 64 G HA2 0.381 4.341 3.960 -0.000 0.000 0.305 64 G HA3 0.381 4.341 3.960 -0.000 0.000 0.305 64 G C -2.909 171.967 174.900 -0.040 0.000 1.427 64 G CA -0.895 44.181 45.100 -0.039 0.000 1.137 64 G HN -0.036 nan 8.290 nan 0.000 0.576 65 P HA 0.401 nan 4.420 nan 0.000 0.276 65 P C 0.951 178.229 177.300 -0.036 0.000 1.244 65 P CA -0.577 62.506 63.100 -0.027 0.000 0.801 65 P CB 2.216 33.905 31.700 -0.019 0.000 1.006 66 V N 1.372 121.272 119.914 -0.023 0.000 2.426 66 V HA -0.022 4.098 4.120 -0.000 0.000 0.242 66 V C 1.243 177.343 176.094 0.011 0.000 1.036 66 V CA 1.120 63.407 62.300 -0.021 0.000 1.044 66 V CB -0.252 31.562 31.823 -0.015 0.000 0.688 66 V HN 0.461 nan 8.190 nan 0.000 0.462 67 R N 0.222 120.738 120.500 0.027 0.000 3.127 67 R HA 0.183 4.523 4.340 -0.000 0.000 0.290 67 R C 0.948 177.297 176.300 0.082 0.000 1.089 67 R CA 0.990 57.120 56.100 0.051 0.000 1.188 67 R CB -0.578 29.753 30.300 0.052 0.000 1.175 67 R HN 0.505 nan 8.270 nan 0.000 0.550 68 G N -0.976 107.875 108.800 0.085 0.000 4.616 68 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.214 68 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.214 68 G C 1.004 175.951 174.900 0.078 0.000 0.653 68 G CA 0.243 45.398 45.100 0.093 0.000 0.816 68 G HN 0.520 nan 8.290 nan 0.000 0.601 69 I N -1.655 118.967 120.570 0.087 0.000 2.163 69 I HA 0.204 4.374 4.170 -0.000 0.000 0.240 69 I C 1.230 177.398 176.117 0.085 0.000 1.081 69 I CA 1.593 62.941 61.300 0.079 0.000 1.353 69 I CB -0.110 37.938 38.000 0.079 0.000 1.054 69 I HN -0.006 nan 8.210 nan 0.000 0.407 70 S N -0.585 115.194 115.700 0.132 0.000 2.779 70 S HA 0.439 4.909 4.470 -0.000 0.000 0.235 70 S C -0.646 174.123 174.600 0.281 0.000 0.764 70 S CA -0.434 57.853 58.200 0.145 0.000 1.050 70 S CB 0.108 63.381 63.200 0.120 0.000 1.485 70 S HN 0.497 nan 8.310 nan 0.000 0.485 71 F N 1.384 121.353 119.950 0.032 0.000 3.275 71 F HA 0.236 4.763 4.527 -0.000 0.000 0.313 71 F C -1.642 174.185 175.800 0.046 0.000 0.927 71 F CA -0.637 57.385 58.000 0.037 0.000 0.825 71 F CB 0.139 39.159 39.000 0.035 0.000 2.700 71 F HN 0.050 nan 8.300 nan 0.000 0.358 72 K N 1.827 122.067 120.400 -0.266 0.000 7.314 72 K HA -0.066 4.254 4.320 -0.000 0.000 0.694 72 K C -0.993 175.542 176.600 -0.109 0.000 2.568 72 K CA 1.041 57.242 56.287 -0.142 0.000 1.889 72 K CB -0.791 31.765 32.500 0.094 0.000 2.060 72 K HN 0.692 nan 8.250 nan 0.000 0.284 73 L N 0.923 122.076 121.223 -0.117 0.000 3.438 73 L HA 0.028 4.368 4.340 -0.000 0.000 0.222 73 L C 0.842 177.680 176.870 -0.054 0.000 1.602 73 L CA -0.625 54.183 54.840 -0.053 0.000 1.678 73 L CB 0.232 42.277 42.059 -0.024 0.000 1.674 73 L HN 0.721 nan 8.230 nan 0.000 0.548 74 Q N 0.397 120.165 119.800 -0.053 0.000 1.224 74 Q HA -0.010 4.330 4.340 -0.000 0.000 0.719 74 Q C -0.843 175.123 176.000 -0.057 0.000 0.890 74 Q CA 1.134 56.913 55.803 -0.040 0.000 0.894 74 Q CB -0.033 28.689 28.738 -0.027 0.000 1.169 74 Q HN 0.501 nan 8.270 nan 0.000 0.295 75 E N -0.106 120.061 120.200 -0.054 0.000 2.222 75 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 75 E C -1.178 175.359 176.600 -0.105 0.000 0.884 75 E CA -0.443 55.924 56.400 -0.054 0.000 0.764 75 E CB 2.112 31.818 29.700 0.011 0.000 1.169 75 E HN 0.134 nan 8.360 nan 0.000 0.413 76 E N 0.978 121.057 120.200 -0.201 0.000 3.055 76 E HA 0.485 4.835 4.350 -0.000 0.000 0.224 76 E C -0.218 176.408 176.600 0.044 0.000 0.662 76 E CA -0.542 55.698 56.400 -0.267 0.000 1.557 76 E CB 0.529 29.721 29.700 -0.846 0.000 1.888 76 E HN 0.561 nan 8.360 nan 0.000 0.399 77 E N -0.070 120.270 120.200 0.234 0.000 4.106 77 E HA 0.289 4.639 4.350 -0.000 0.000 0.167 77 E C -1.257 175.545 176.600 0.337 0.000 1.009 77 E CA -0.404 56.148 56.400 0.253 0.000 1.003 77 E CB 0.254 30.033 29.700 0.132 0.000 1.840 77 E HN 0.401 nan 8.360 nan 0.000 0.386 78 R N 1.718 122.338 120.500 0.200 0.000 4.339 78 R HA -0.188 4.152 4.340 -0.000 0.000 0.105 78 R C 0.499 176.807 176.300 0.013 0.000 0.301 78 R CA 1.013 57.172 56.100 0.098 0.000 0.787 78 R CB -0.732 29.620 30.300 0.088 0.000 1.118 78 R HN 0.490 nan 8.270 nan 0.000 0.220 79 E N 4.603 124.805 120.200 0.004 0.000 2.060 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 79 E C 0.521 177.087 176.600 -0.057 0.000 0.974 79 E CA 0.515 56.893 56.400 -0.036 0.000 0.808 79 E CB -0.033 29.662 29.700 -0.009 0.000 0.768 79 E HN 0.699 nan 8.360 nan 0.000 0.453 80 R N 1.431 121.910 120.500 -0.036 0.000 2.537 80 R HA 0.079 4.419 4.340 -0.000 0.000 0.280 80 R C -0.423 175.842 176.300 -0.058 0.000 1.058 80 R CA 0.193 56.267 56.100 -0.043 0.000 1.057 80 R CB 0.399 30.681 30.300 -0.030 0.000 0.973 80 R HN -0.030 nan 8.270 nan 0.000 0.438 81 K N 3.772 124.127 120.400 -0.074 0.000 2.423 81 K HA 0.149 4.469 4.320 -0.000 0.000 0.234 81 K C -0.645 175.890 176.600 -0.108 0.000 1.051 81 K CA -0.274 55.960 56.287 -0.090 0.000 1.021 81 K CB 1.106 33.545 32.500 -0.101 0.000 1.474 81 K HN 0.751 nan 8.250 nan 0.000 0.474 82 D N 1.108 121.442 120.400 -0.111 0.000 2.473 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.219 82 D C 0.859 177.066 176.300 -0.155 0.000 0.688 82 D CA 0.773 54.718 54.000 -0.092 0.000 0.941 82 D CB -0.696 40.082 40.800 -0.037 0.000 1.496 82 D HN 0.292 nan 8.370 nan 0.000 0.682 83 Q N -0.401 119.145 119.800 -0.424 0.000 2.291 83 Q HA 0.058 4.398 4.340 -0.000 0.000 0.206 83 Q C 0.852 176.575 176.000 -0.461 0.000 0.976 83 Q CA 1.470 56.981 55.803 -0.486 0.000 0.875 83 Q CB -0.360 28.005 28.738 -0.621 0.000 0.927 83 Q HN 0.638 nan 8.270 nan 0.000 0.450 84 Y N -1.201 119.086 120.300 -0.021 0.000 2.547 84 Y HA 0.134 4.684 4.550 -0.000 0.000 0.325 84 Y C 0.983 176.866 175.900 -0.029 0.000 1.165 84 Y CA -0.286 57.802 58.100 -0.019 0.000 1.300 84 Y CB -0.041 38.416 38.460 -0.007 0.000 1.126 84 Y HN -0.136 nan 8.280 nan 0.000 0.513 85 V N 1.093 121.016 119.914 0.015 0.000 3.623 85 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 85 V C -1.840 174.211 176.094 -0.071 0.000 1.248 85 V CA -0.603 61.664 62.300 -0.055 0.000 1.156 85 V CB -1.161 30.570 31.823 -0.153 0.000 0.870 85 V HN 0.224 nan 8.190 nan 0.000 0.453 86 P HA 0.123 nan 4.420 nan 0.000 0.270 86 P C -0.275 176.986 177.300 -0.065 0.000 1.242 86 P CA 0.524 63.581 63.100 -0.071 0.000 0.768 86 P CB 0.305 31.966 31.700 -0.065 0.000 0.820 87 E N 2.295 122.443 120.200 -0.086 0.000 3.896 87 E HA 0.204 4.554 4.350 -0.000 0.000 0.217 87 E C -0.491 176.076 176.600 -0.054 0.000 1.150 87 E CA -0.879 55.481 56.400 -0.068 0.000 1.338 87 E CB 0.656 30.303 29.700 -0.089 0.000 1.242 87 E HN 0.153 nan 8.360 nan 0.000 0.435 88 V N 1.397 121.285 119.914 -0.042 0.000 4.952 88 V HA -0.314 3.806 4.120 -0.000 0.000 0.297 88 V C 0.122 176.207 176.094 -0.015 0.000 1.173 88 V CA 0.963 63.249 62.300 -0.023 0.000 1.236 88 V CB -1.288 30.525 31.823 -0.017 0.000 1.123 88 V HN 0.547 nan 8.190 nan 0.000 0.416 89 S N 1.302 116.996 115.700 -0.009 0.000 2.656 89 S HA 0.749 5.219 4.470 -0.000 0.000 0.265 89 S C -0.113 174.490 174.600 0.005 0.000 1.132 89 S CA -0.277 57.921 58.200 -0.003 0.000 0.819 89 S CB 1.470 64.665 63.200 -0.009 0.000 1.119 89 S HN 1.593 nan 8.310 nan 0.000 0.476 90 A N 0.966 123.791 122.820 0.009 0.000 2.477 90 A HA 0.604 4.924 4.320 -0.000 0.000 0.246 90 A C -0.847 176.743 177.584 0.010 0.000 1.078 90 A CA 0.201 52.248 52.037 0.016 0.000 0.770 90 A CB -0.490 18.519 19.000 0.016 0.000 1.011 90 A HN 0.570 nan 8.150 nan 0.000 0.494 91 L N 2.353 123.585 121.223 0.015 0.000 2.319 91 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 91 L C -0.374 176.506 176.870 0.017 0.000 1.005 91 L CA -0.492 54.351 54.840 0.005 0.000 0.828 91 L CB 1.741 43.794 42.059 -0.010 0.000 1.227 91 L HN 0.824 nan 8.230 nan 0.000 0.415 92 D N 3.462 123.870 120.400 0.013 0.000 2.325 92 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 92 D C -0.125 176.184 176.300 0.014 0.000 1.196 92 D CA -0.249 53.761 54.000 0.017 0.000 0.866 92 D CB 0.790 41.598 40.800 0.013 0.000 1.101 92 D HN 0.300 nan 8.370 nan 0.000 0.476 93 L N 3.194 124.428 121.223 0.018 0.000 2.476 93 L HA 0.323 4.663 4.340 -0.000 0.000 0.255 93 L C 0.777 177.651 176.870 0.007 0.000 1.218 93 L CA -0.017 54.829 54.840 0.010 0.000 0.819 93 L CB 0.697 42.764 42.059 0.013 0.000 1.119 93 L HN 0.661 nan 8.230 nan 0.000 0.485 94 S N -0.578 115.123 115.700 0.001 0.000 4.121 94 S HA -0.121 4.349 4.470 -0.000 0.000 0.643 94 S C 0.735 175.333 174.600 -0.003 0.000 1.211 94 S CA 0.112 58.313 58.200 0.002 0.000 1.379 94 S CB -0.284 62.919 63.200 0.005 0.000 0.324 94 S HN 0.679 nan 8.310 nan 0.000 1.777 95 R N 1.209 121.708 120.500 -0.002 0.000 2.204 95 R HA -0.083 4.257 4.340 -0.000 0.000 0.253 95 R C 2.484 178.779 176.300 -0.009 0.000 1.172 95 R CA 2.150 58.248 56.100 -0.002 0.000 0.994 95 R CB -0.942 29.359 30.300 0.003 0.000 0.874 95 R HN 0.427 nan 8.270 nan 0.000 0.462 96 S N -0.916 114.773 115.700 -0.018 0.000 2.343 96 S HA -0.042 4.428 4.470 -0.000 0.000 0.219 96 S C 0.538 175.119 174.600 -0.032 0.000 1.033 96 S CA 1.513 59.695 58.200 -0.029 0.000 1.014 96 S CB -0.075 63.099 63.200 -0.044 0.000 0.915 96 S HN 0.465 nan 8.310 nan 0.000 0.435 97 N N -3.304 115.376 118.700 -0.034 0.000 3.465 97 N HA 0.491 5.231 4.740 -0.000 0.000 0.332 97 N C -0.717 174.774 175.510 -0.032 0.000 1.492 97 N CA -0.049 52.977 53.050 -0.040 0.000 0.867 97 N CB 0.575 39.023 38.487 -0.064 0.000 1.899 97 N HN 0.360 nan 8.380 nan 0.000 0.502 98 G N -0.663 108.116 108.800 -0.036 0.000 3.058 98 G HA2 0.540 4.500 3.960 -0.000 0.000 0.282 98 G HA3 0.540 4.500 3.960 -0.000 0.000 0.282 98 G C -1.160 173.729 174.900 -0.019 0.000 1.248 98 G CA -0.401 44.689 45.100 -0.017 0.000 0.822 98 G HN 0.452 nan 8.290 nan 0.000 0.579 99 V N -0.591 119.324 119.914 0.002 0.000 2.881 99 V HA 0.743 4.863 4.120 -0.000 0.000 0.303 99 V C 0.164 176.259 176.094 0.002 0.000 1.070 99 V CA -0.211 62.103 62.300 0.023 0.000 1.074 99 V CB 0.876 32.720 31.823 0.035 0.000 1.012 99 V HN 0.610 nan 8.190 nan 0.000 0.482 100 L N 1.283 122.517 121.223 0.018 0.000 2.459 100 L HA 0.617 4.957 4.340 -0.000 0.000 0.238 100 L C -0.042 176.869 176.870 0.070 0.000 1.152 100 L CA -0.264 54.591 54.840 0.024 0.000 1.091 100 L CB 1.548 43.606 42.059 -0.003 0.000 1.596 100 L HN 0.881 nan 8.230 nan 0.000 0.422 101 N N -1.972 116.761 118.700 0.056 0.000 3.600 101 N HA 0.469 5.209 4.740 -0.000 0.000 0.348 101 N C -1.163 174.374 175.510 0.044 0.000 1.649 101 N CA -0.470 52.622 53.050 0.070 0.000 0.710 101 N CB 1.249 39.768 38.487 0.053 0.000 2.380 101 N HN 0.188 nan 8.380 nan 0.000 0.631 102 V N 1.974 121.910 119.914 0.037 0.000 3.388 102 V HA -0.107 4.012 4.120 -0.000 0.000 0.301 102 V C 1.270 177.373 176.094 0.015 0.000 1.160 102 V CA 0.550 62.863 62.300 0.021 0.000 1.277 102 V CB 0.201 32.034 31.823 0.018 0.000 1.018 102 V HN 0.655 nan 8.190 nan 0.000 0.504 103 D N 1.415 121.820 120.400 0.009 0.000 2.144 103 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 103 D C 1.782 178.086 176.300 0.006 0.000 0.984 103 D CA 1.907 55.910 54.000 0.005 0.000 0.834 103 D CB -0.079 40.723 40.800 0.003 0.000 0.955 103 D HN 0.722 nan 8.370 nan 0.000 0.465 104 N N 0.670 119.374 118.700 0.007 0.000 2.106 104 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 104 N C 1.832 177.347 175.510 0.008 0.000 1.029 104 N CA 0.861 53.915 53.050 0.006 0.000 0.848 104 N CB -0.290 38.201 38.487 0.006 0.000 1.007 104 N HN 0.040 nan 8.380 nan 0.000 0.423 105 Q N -0.116 119.691 119.800 0.011 0.000 2.079 105 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 105 Q C 2.196 178.204 176.000 0.014 0.000 0.974 105 Q CA 1.327 57.138 55.803 0.013 0.000 0.840 105 Q CB -0.856 27.892 28.738 0.017 0.000 0.898 105 Q HN 0.384 nan 8.270 nan 0.000 0.430 106 T N -1.136 113.426 114.554 0.014 0.000 2.684 106 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 106 T C 2.017 176.724 174.700 0.011 0.000 1.036 106 T CA 1.753 63.862 62.100 0.014 0.000 1.148 106 T CB -0.394 68.480 68.868 0.010 0.000 0.863 106 T HN 0.321 nan 8.240 nan 0.000 0.436 107 S N 0.082 115.786 115.700 0.007 0.000 2.355 107 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 107 S C 1.926 176.530 174.600 0.006 0.000 1.031 107 S CA 1.928 60.131 58.200 0.005 0.000 0.993 107 S CB -0.817 62.386 63.200 0.003 0.000 0.859 107 S HN 0.688 nan 8.310 nan 0.000 0.453 108 D N 1.027 121.431 120.400 0.007 0.000 2.123 108 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 108 D C 1.913 178.218 176.300 0.008 0.000 0.992 108 D CA 1.263 55.267 54.000 0.007 0.000 0.833 108 D CB -0.405 40.399 40.800 0.006 0.000 0.954 108 D HN 0.464 nan 8.370 nan 0.000 0.455 109 L N -0.405 120.825 121.223 0.011 0.000 2.141 109 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 109 L C 2.640 179.518 176.870 0.013 0.000 1.094 109 L CA 0.273 55.121 54.840 0.014 0.000 0.763 109 L CB -0.359 41.712 42.059 0.020 0.000 0.908 109 L HN -0.016 nan 8.230 nan 0.000 0.437 110 V N 0.506 120.427 119.914 0.011 0.000 2.287 110 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 110 V C 2.653 178.751 176.094 0.007 0.000 1.053 110 V CA 2.102 64.407 62.300 0.009 0.000 1.027 110 V CB -0.439 31.388 31.823 0.006 0.000 0.646 110 V HN 0.439 nan 8.190 nan 0.000 0.447 111 K N -0.458 119.946 120.400 0.006 0.000 2.057 111 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 111 K C 2.473 179.076 176.600 0.006 0.000 1.050 111 K CA 1.491 57.781 56.287 0.005 0.000 0.935 111 K CB -0.314 32.189 32.500 0.004 0.000 0.715 111 K HN 0.379 nan 8.250 nan 0.000 0.439 112 S N 0.211 115.915 115.700 0.006 0.000 2.378 112 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 112 S C 0.504 175.108 174.600 0.006 0.000 1.037 112 S CA 1.270 59.474 58.200 0.006 0.000 1.069 112 S CB -0.053 63.151 63.200 0.007 0.000 1.006 112 S HN 0.243 nan 8.310 nan 0.000 0.423 113 L N 1.138 122.365 121.223 0.008 0.000 2.445 113 L HA 0.456 4.796 4.340 -0.000 0.000 0.252 113 L C 1.252 178.128 176.870 0.009 0.000 1.105 113 L CA -0.077 54.768 54.840 0.008 0.000 0.943 113 L CB 0.975 43.039 42.059 0.009 0.000 1.277 113 L HN 0.346 nan 8.230 nan 0.000 0.465 114 G N 1.927 110.731 108.800 0.007 0.000 2.418 114 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 114 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 114 G C 0.672 175.576 174.900 0.007 0.000 1.158 114 G CA 0.268 45.372 45.100 0.007 0.000 0.771 114 G HN 0.360 nan 8.290 nan 0.000 0.545 115 L N 0.501 121.728 121.223 0.006 0.000 2.321 115 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 115 L C 0.572 177.446 176.870 0.007 0.000 1.050 115 L CA -0.408 54.436 54.840 0.006 0.000 0.893 115 L CB 1.093 43.155 42.059 0.005 0.000 1.272 115 L HN -0.015 nan 8.230 nan 0.000 0.435 116 K N 4.855 125.261 120.400 0.009 0.000 2.726 116 K HA 0.231 4.551 4.320 -0.000 0.000 0.209 116 K C -0.514 176.093 176.600 0.011 0.000 1.082 116 K CA -0.584 55.709 56.287 0.010 0.000 1.081 116 K CB 0.238 32.747 32.500 0.014 0.000 0.830 116 K HN 0.388 nan 8.250 nan 0.000 0.470 117 L N 0.603 121.831 121.223 0.009 0.000 1.204 117 L HA -0.187 4.153 4.340 -0.000 0.000 0.371 117 L C -2.202 174.674 176.870 0.011 0.000 1.004 117 L CA 0.396 55.241 54.840 0.009 0.000 1.196 117 L CB -1.092 40.972 42.059 0.008 0.000 0.067 117 L HN 0.393 nan 8.230 nan 0.000 0.280 118 P HA 0.111 nan 4.420 nan 0.000 0.266 118 P C -0.349 176.960 177.300 0.016 0.000 1.195 118 P CA -0.214 62.893 63.100 0.012 0.000 0.768 118 P CB 0.790 32.496 31.700 0.010 0.000 0.838 119 L N 3.273 124.508 121.223 0.021 0.000 2.353 119 L HA 0.216 4.556 4.340 -0.000 0.000 0.270 119 L C 0.400 177.292 176.870 0.037 0.000 1.003 119 L CA -0.297 54.560 54.840 0.029 0.000 0.862 119 L CB 0.978 43.059 42.059 0.036 0.000 1.221 119 L HN 0.468 nan 8.230 nan 0.000 0.430 120 S N 3.956 119.675 115.700 0.031 0.000 2.632 120 S HA 0.763 5.233 4.470 -0.000 0.000 0.267 120 S C -0.206 174.424 174.600 0.049 0.000 1.276 120 S CA -0.559 57.662 58.200 0.035 0.000 0.998 120 S CB 2.450 65.664 63.200 0.024 0.000 0.953 120 S HN 0.606 nan 8.310 nan 0.000 0.547 121 V N 1.460 121.412 119.914 0.062 0.000 2.848 121 V HA 0.314 4.434 4.120 -0.000 0.000 0.252 121 V C -1.892 174.259 176.094 0.096 0.000 1.760 121 V CA -0.738 61.612 62.300 0.083 0.000 0.901 121 V CB 1.092 32.992 31.823 0.128 0.000 1.324 121 V HN 1.034 nan 8.190 nan 0.000 0.464 122 I N 5.395 126.013 120.570 0.080 0.000 2.412 122 I HA 0.462 4.632 4.170 -0.000 0.000 0.296 122 I C 0.284 176.459 176.117 0.096 0.000 0.987 122 I CA -0.492 60.847 61.300 0.064 0.000 1.180 122 I CB 1.784 39.805 38.000 0.035 0.000 1.340 122 I HN 0.743 nan 8.210 nan 0.000 0.455 123 N N 4.969 123.715 118.700 0.076 0.000 2.406 123 N HA 0.127 4.867 4.740 -0.000 0.000 0.251 123 N C 0.650 176.191 175.510 0.051 0.000 1.069 123 N CA -0.289 52.810 53.050 0.082 0.000 0.947 123 N CB 1.537 40.042 38.487 0.029 0.000 1.111 123 N HN 0.431 nan 8.380 nan 0.000 0.497 124 V N 3.005 122.955 119.914 0.061 0.000 2.427 124 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 124 V C 1.560 177.667 176.094 0.022 0.000 1.051 124 V CA 1.270 63.590 62.300 0.034 0.000 1.048 124 V CB -0.936 30.905 31.823 0.030 0.000 0.666 124 V HN 0.938 nan 8.190 nan 0.000 0.456 125 S N -1.427 114.288 115.700 0.025 0.000 3.490 125 S HA -0.152 4.318 4.470 -0.000 0.000 0.301 125 S C 0.006 174.608 174.600 0.004 0.000 1.233 125 S CA 0.888 59.092 58.200 0.007 0.000 0.914 125 S CB -1.295 61.900 63.200 -0.008 0.000 1.047 125 S HN 1.510 nan 8.310 nan 0.000 0.602 126 A N 0.519 123.347 122.820 0.013 0.000 2.568 126 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 126 A C -0.424 177.167 177.584 0.011 0.000 1.159 126 A CA 0.418 52.460 52.037 0.008 0.000 0.679 126 A CB 0.905 19.908 19.000 0.004 0.000 1.285 126 A HN 1.777 nan 8.150 nan 0.000 0.428 127 Q N 0.354 120.158 119.800 0.006 0.000 3.213 127 Q HA -0.190 4.150 4.340 -0.000 0.000 0.028 127 Q C 0.227 176.231 176.000 0.006 0.000 1.698 127 Q CA 1.326 57.132 55.803 0.004 0.000 0.249 127 Q CB -0.832 27.907 28.738 0.001 0.000 0.584 127 Q HN 1.466 nan 8.270 nan 0.000 0.322 128 R N 1.481 121.983 120.500 0.004 0.000 3.753 128 R HA -0.235 4.105 4.340 -0.000 0.000 0.472 128 R C -0.070 176.236 176.300 0.009 0.000 0.242 128 R CA 2.118 58.220 56.100 0.005 0.000 1.482 128 R CB -1.472 28.829 30.300 0.003 0.000 0.920 128 R HN 0.950 nan 8.270 nan 0.000 0.594 129 D N -0.500 119.908 120.400 0.014 0.000 2.677 129 D HA 0.257 4.897 4.640 -0.000 0.000 0.298 129 D C -0.165 176.154 176.300 0.031 0.000 1.250 129 D CA -0.374 53.636 54.000 0.017 0.000 0.888 129 D CB 1.272 42.079 40.800 0.011 0.000 1.397 129 D HN 0.512 nan 8.370 nan 0.000 0.461 130 R N -0.131 120.390 120.500 0.036 0.000 2.592 130 R HA 0.266 4.606 4.340 -0.000 0.000 0.439 130 R C -0.242 176.091 176.300 0.054 0.000 0.995 130 R CA -0.496 55.628 56.100 0.041 0.000 1.141 130 R CB 0.689 31.000 30.300 0.018 0.000 1.495 130 R HN 0.313 nan 8.270 nan 0.000 0.579 131 R N 0.327 120.880 120.500 0.089 0.000 2.658 131 R HA 0.243 4.583 4.340 -0.000 0.000 0.287 131 R C -1.734 174.676 176.300 0.182 0.000 1.209 131 R CA -0.898 55.257 56.100 0.090 0.000 1.046 131 R CB 0.524 30.843 30.300 0.032 0.000 1.247 131 R HN 0.081 nan 8.270 nan 0.000 0.405 132 Y N 0.670 120.964 120.300 -0.010 0.000 2.753 132 Y HA 0.640 5.190 4.550 -0.000 0.000 0.324 132 Y C 1.019 176.913 175.900 -0.011 0.000 1.147 132 Y CA -1.772 56.323 58.100 -0.009 0.000 1.173 132 Y CB 0.322 38.777 38.460 -0.008 0.000 1.361 132 Y HN 0.694 nan 8.280 nan 0.000 0.545 133 R N 0.591 120.846 120.500 -0.408 0.000 3.272 133 R HA -0.263 4.077 4.340 -0.000 0.000 0.656 133 R C -0.446 175.734 176.300 -0.199 0.000 0.241 133 R CA 2.007 57.920 56.100 -0.312 0.000 2.013 133 R CB -1.085 28.938 30.300 -0.462 0.000 0.754 133 R HN 0.789 nan 8.270 nan 0.000 0.658 134 K N 0.623 120.913 120.400 -0.184 0.000 2.495 134 K HA 0.470 4.790 4.320 -0.000 0.000 0.268 134 K C -1.222 175.306 176.600 -0.119 0.000 1.008 134 K CA -0.849 55.366 56.287 -0.119 0.000 0.882 134 K CB 1.985 34.440 32.500 -0.074 0.000 1.443 134 K HN 0.520 nan 8.250 nan 0.000 0.447 135 R N 1.318 121.769 120.500 -0.082 0.000 8.684 135 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 135 R C -1.961 174.308 176.300 -0.051 0.000 0.820 135 R CA 0.007 56.066 56.100 -0.068 0.000 2.102 135 R CB -0.875 29.379 30.300 -0.078 0.000 1.134 135 R HN 0.462 nan 8.270 nan 0.000 1.028 136 V N 0.000 119.890 119.914 -0.040 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 136 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556