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 1loj_1_F DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGKL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.004 0.000 0.000 10 N CA 0.000 53.052 53.050 0.003 0.000 0.000 10 N CB 0.000 38.489 38.487 0.003 0.000 0.000 11 V N 0.516 120.432 119.914 0.003 0.000 3.611 11 V HA 0.316 4.436 4.120 0.000 0.000 0.296 11 V C 0.753 176.851 176.094 0.006 0.000 1.091 11 V CA -0.288 62.015 62.300 0.004 0.000 1.103 11 V CB 0.309 32.134 31.823 0.002 0.000 1.157 11 V HN 0.558 nan 8.190 nan 0.000 0.471 12 Q N 0.702 120.507 119.800 0.008 0.000 2.352 12 Q HA 0.275 4.615 4.340 0.000 0.000 0.260 12 Q C -0.065 175.941 176.000 0.010 0.000 0.976 12 Q CA -0.484 55.327 55.803 0.012 0.000 0.881 12 Q CB 0.502 29.250 28.738 0.017 0.000 1.235 12 Q HN 0.499 nan 8.270 nan 0.000 0.419 13 R N 2.416 122.924 120.500 0.013 0.000 2.784 13 R HA -0.003 4.337 4.340 0.000 0.000 0.266 13 R C -1.633 174.672 176.300 0.008 0.000 1.044 13 R CA -1.437 54.670 56.100 0.011 0.000 1.151 13 R CB -0.496 29.814 30.300 0.016 0.000 1.037 13 R HN 0.513 nan 8.270 nan 0.000 0.478 14 P HA -0.182 nan 4.420 nan 0.000 0.215 14 P C 1.209 178.489 177.300 -0.034 0.000 1.163 14 P CA 1.175 64.264 63.100 -0.018 0.000 0.894 14 P CB 0.154 31.843 31.700 -0.018 0.000 0.791 15 L N -0.883 120.334 121.223 -0.010 0.000 2.376 15 L HA -0.093 4.247 4.340 0.000 0.000 0.219 15 L C 1.558 178.489 176.870 0.102 0.000 1.133 15 L CA 1.824 56.667 54.840 0.005 0.000 0.816 15 L CB -1.516 40.589 42.059 0.076 0.000 0.933 15 L HN 0.040 nan 8.230 nan 0.000 0.449 16 D N -0.045 120.404 120.400 0.080 0.000 2.183 16 D HA -0.009 4.631 4.640 0.000 0.000 0.205 16 D C 2.222 178.570 176.300 0.081 0.000 0.962 16 D CA 1.167 55.228 54.000 0.102 0.000 0.849 16 D CB 0.334 41.171 40.800 0.062 0.000 0.978 16 D HN 0.189 nan 8.370 nan 0.000 0.488 17 A N 0.941 123.779 122.820 0.030 0.000 2.015 17 A HA -0.049 4.271 4.320 0.000 0.000 0.219 17 A C 2.173 179.752 177.584 -0.009 0.000 1.163 17 A CA 0.466 52.510 52.037 0.012 0.000 0.646 17 A CB -0.670 18.326 19.000 -0.006 0.000 0.806 17 A HN 0.258 nan 8.150 nan 0.000 0.448 18 L N -0.366 120.811 121.223 -0.077 0.000 2.191 18 L HA -0.133 4.207 4.340 0.000 0.000 0.212 18 L C 2.364 179.211 176.870 -0.039 0.000 1.103 18 L CA 1.312 56.020 54.840 -0.220 0.000 0.769 18 L CB -0.556 41.108 42.059 -0.657 0.000 0.908 18 L HN 0.451 nan 8.230 nan 0.000 0.438 19 G N -0.219 108.705 108.800 0.207 0.000 2.479 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 19 G C 1.153 176.150 174.900 0.162 0.000 1.115 19 G CA 0.658 45.959 45.100 0.335 0.000 0.757 19 G HN 0.452 nan 8.290 nan 0.000 0.560 20 N N 0.663 119.416 118.700 0.089 0.000 2.550 20 N HA -0.006 4.734 4.740 0.000 0.000 0.186 20 N C 1.624 177.164 175.510 0.049 0.000 1.110 20 N CA 0.535 53.618 53.050 0.057 0.000 0.912 20 N CB 0.232 38.739 38.487 0.034 0.000 0.968 20 N HN 0.169 nan 8.380 nan 0.000 0.448 21 S N 0.168 115.900 115.700 0.053 0.000 2.540 21 S HA 0.257 4.727 4.470 0.000 0.000 0.218 21 S C 0.730 175.370 174.600 0.068 0.000 0.977 21 S CA -0.384 57.841 58.200 0.041 0.000 0.918 21 S CB 0.503 63.709 63.200 0.010 0.000 0.806 21 S HN 0.207 nan 8.310 nan 0.000 0.496 22 L N 2.787 124.074 121.223 0.106 0.000 2.525 22 L HA 0.062 4.402 4.340 0.000 0.000 0.278 22 L C 0.337 177.247 176.870 0.066 0.000 1.218 22 L CA -0.056 54.851 54.840 0.112 0.000 0.878 22 L CB 0.003 42.133 42.059 0.118 0.000 1.127 22 L HN 0.309 nan 8.230 nan 0.000 0.492 23 N N 0.546 119.280 118.700 0.058 0.000 2.741 23 N HA -0.169 4.571 4.740 0.000 0.000 0.250 23 N C -0.522 175.009 175.510 0.036 0.000 1.115 23 N CA 0.939 54.014 53.050 0.041 0.000 0.724 23 N CB -1.018 37.488 38.487 0.032 0.000 1.090 23 N HN 0.550 nan 8.380 nan 0.000 0.558 24 S N -0.123 115.601 115.700 0.039 0.000 2.638 24 S HA 0.668 5.138 4.470 0.000 0.000 0.302 24 S C -2.566 172.054 174.600 0.034 0.000 1.096 24 S CA -1.099 57.121 58.200 0.033 0.000 0.953 24 S CB 2.792 66.010 63.200 0.031 0.000 1.107 24 S HN -0.120 nan 8.310 nan 0.000 0.503 25 P HA 0.339 nan 4.420 nan 0.000 0.281 25 P C -1.045 176.277 177.300 0.036 0.000 1.252 25 P CA -0.356 62.764 63.100 0.034 0.000 0.778 25 P CB 0.636 32.354 31.700 0.030 0.000 0.895 26 V N 1.448 121.388 119.914 0.042 0.000 3.102 26 V HA 0.628 4.748 4.120 0.000 0.000 0.312 26 V C -0.743 175.386 176.094 0.058 0.000 1.135 26 V CA -1.099 61.228 62.300 0.045 0.000 1.022 26 V CB 2.266 34.109 31.823 0.034 0.000 1.056 26 V HN 0.243 nan 8.190 nan 0.000 0.436 27 I N 2.973 123.585 120.570 0.069 0.000 2.389 27 I HA 0.491 4.661 4.170 0.000 0.000 0.288 27 I C -1.144 174.998 176.117 0.043 0.000 0.999 27 I CA -0.593 60.752 61.300 0.074 0.000 1.129 27 I CB 1.878 39.942 38.000 0.106 0.000 1.288 27 I HN 0.432 nan 8.210 nan 0.000 0.444 28 I N 6.091 126.676 120.570 0.025 0.000 2.355 28 I HA 0.325 4.495 4.170 0.000 0.000 0.288 28 I C -0.025 176.018 176.117 -0.123 0.000 0.999 28 I CA -1.001 60.271 61.300 -0.047 0.000 1.163 28 I CB 1.065 39.063 38.000 -0.003 0.000 1.316 28 I HN 0.423 nan 8.210 nan 0.000 0.454 29 K N 6.058 126.204 120.400 -0.423 0.000 2.211 29 K HA 0.630 4.950 4.320 0.000 0.000 0.275 29 K C -0.991 175.448 176.600 -0.268 0.000 1.024 29 K CA -0.241 55.758 56.287 -0.480 0.000 0.887 29 K CB 0.762 32.559 32.500 -1.172 0.000 1.084 29 K HN 0.319 nan 8.250 nan 0.000 0.463 30 L N 3.352 124.519 121.223 -0.095 0.000 2.332 30 L HA 0.478 4.818 4.340 0.000 0.000 0.269 30 L C -0.135 176.720 176.870 -0.026 0.000 1.016 30 L CA -0.620 54.199 54.840 -0.035 0.000 0.809 30 L CB 1.106 43.195 42.059 0.049 0.000 1.280 30 L HN 0.586 nan 8.230 nan 0.000 0.447 31 K N 0.617 121.010 120.400 -0.011 0.000 2.416 31 K HA 0.486 4.806 4.320 0.000 0.000 0.283 31 K C 0.483 177.088 176.600 0.008 0.000 1.037 31 K CA 0.380 56.666 56.287 -0.000 0.000 0.995 31 K CB -0.066 32.436 32.500 0.003 0.000 0.938 31 K HN 0.811 nan 8.250 nan 0.000 0.475 32 G N 2.503 111.308 108.800 0.007 0.000 2.181 32 G HA2 -0.192 3.768 3.960 0.000 0.000 0.152 32 G HA3 -0.192 3.768 3.960 0.000 0.000 0.152 32 G C 0.155 175.057 174.900 0.004 0.000 1.026 32 G CA -0.078 45.027 45.100 0.008 0.000 0.699 32 G HN 0.847 nan 8.290 nan 0.000 0.497 33 D N -1.295 119.105 120.400 0.001 0.000 2.921 33 D HA -0.220 4.420 4.640 0.000 0.000 0.202 33 D C 1.058 177.347 176.300 -0.018 0.000 1.082 33 D CA 2.059 56.056 54.000 -0.004 0.000 1.014 33 D CB -0.496 40.303 40.800 -0.002 0.000 1.120 33 D HN 0.783 nan 8.370 nan 0.000 0.416 34 R N 0.708 121.200 120.500 -0.012 0.000 2.694 34 R HA 0.339 4.679 4.340 0.000 0.000 0.268 34 R C 0.563 176.848 176.300 -0.025 0.000 1.061 34 R CA 0.386 56.471 56.100 -0.025 0.000 1.133 34 R CB 0.798 31.113 30.300 0.026 0.000 1.020 34 R HN 0.451 nan 8.270 nan 0.000 0.475 35 E N 1.652 121.793 120.200 -0.099 0.000 2.352 35 E HA 0.329 4.679 4.350 0.000 0.000 0.280 35 E C -1.671 174.808 176.600 -0.203 0.000 0.930 35 E CA -0.539 55.826 56.400 -0.058 0.000 0.765 35 E CB 1.070 30.731 29.700 -0.066 0.000 1.219 35 E HN 0.249 nan 8.360 nan 0.000 0.434 36 F N 1.470 121.387 119.950 -0.055 0.000 2.561 36 F HA 0.633 5.160 4.527 0.000 0.000 0.321 36 F C 0.099 175.883 175.800 -0.025 0.000 1.065 36 F CA -0.656 57.324 58.000 -0.034 0.000 0.934 36 F CB 2.206 41.187 39.000 -0.031 0.000 1.215 36 F HN 0.331 nan 8.300 nan 0.000 0.471 37 R N 0.628 121.220 120.500 0.153 0.000 2.673 37 R HA 0.832 5.172 4.340 0.000 0.000 0.281 37 R C -0.630 175.733 176.300 0.105 0.000 0.991 37 R CA -1.123 55.035 56.100 0.097 0.000 0.896 37 R CB 2.373 32.700 30.300 0.044 0.000 1.201 37 R HN 0.918 nan 8.270 nan 0.000 0.457 38 G N 0.383 109.232 108.800 0.082 0.000 2.322 38 G HA2 0.254 4.214 3.960 0.000 0.000 0.295 38 G HA3 0.254 4.214 3.960 0.000 0.000 0.295 38 G C -1.759 173.173 174.900 0.054 0.000 1.369 38 G CA -0.737 44.404 45.100 0.070 0.000 0.821 38 G HN 0.301 nan 8.290 nan 0.000 0.536 39 V N 0.927 120.869 119.914 0.047 0.000 2.406 39 V HA 0.392 4.512 4.120 0.000 0.000 0.272 39 V C 0.444 176.566 176.094 0.046 0.000 1.043 39 V CA -0.533 61.793 62.300 0.042 0.000 0.915 39 V CB 1.187 33.032 31.823 0.036 0.000 0.988 39 V HN 0.711 nan 8.190 nan 0.000 0.466 40 L N 5.686 126.939 121.223 0.050 0.000 2.500 40 L HA 0.184 4.524 4.340 0.000 0.000 0.272 40 L C 1.112 178.029 176.870 0.078 0.000 1.149 40 L CA 0.663 55.543 54.840 0.067 0.000 0.897 40 L CB 0.421 42.524 42.059 0.073 0.000 1.178 40 L HN 0.702 nan 8.230 nan 0.000 0.473 41 K N 2.359 122.803 120.400 0.073 0.000 2.244 41 K HA 0.255 4.575 4.320 0.000 0.000 0.200 41 K C -0.087 176.548 176.600 0.059 0.000 1.052 41 K CA 0.796 57.117 56.287 0.055 0.000 0.980 41 K CB 0.393 32.913 32.500 0.033 0.000 0.838 41 K HN 0.835 nan 8.250 nan 0.000 0.481 42 S N -1.815 113.941 115.700 0.093 0.000 2.643 42 S HA 0.574 5.044 4.470 0.000 0.000 0.266 42 S C -1.107 173.599 174.600 0.178 0.000 1.130 42 S CA -0.917 57.310 58.200 0.044 0.000 0.817 42 S CB 0.666 63.829 63.200 -0.061 0.000 1.107 42 S HN 0.246 nan 8.310 nan 0.000 0.471 43 F N -1.004 118.937 119.950 -0.015 0.000 2.877 43 F HA 0.896 5.423 4.527 0.000 0.000 0.319 43 F C -1.532 174.254 175.800 -0.023 0.000 1.174 43 F CA -0.724 57.266 58.000 -0.017 0.000 0.903 43 F CB 0.190 39.182 39.000 -0.014 0.000 1.357 43 F HN 0.846 nan 8.300 nan 0.000 0.472 44 D N -0.361 120.162 120.400 0.206 0.000 2.781 44 D HA 0.343 4.983 4.640 0.000 0.000 0.295 44 D C 0.190 176.565 176.300 0.124 0.000 1.143 44 D CA -0.747 53.280 54.000 0.046 0.000 1.076 44 D CB 0.761 41.541 40.800 -0.032 0.000 1.444 44 D HN 0.634 nan 8.370 nan 0.000 0.567 45 L N -0.872 120.315 121.223 -0.060 0.000 2.362 45 L HA -0.072 4.268 4.340 0.000 0.000 0.219 45 L C 1.374 178.197 176.870 -0.079 0.000 1.134 45 L CA 1.098 55.885 54.840 -0.088 0.000 0.807 45 L CB -0.555 41.386 42.059 -0.197 0.000 0.927 45 L HN 0.436 nan 8.230 nan 0.000 0.447 46 H N -1.413 117.693 119.070 0.060 0.000 2.539 46 H HA 0.074 4.630 4.556 0.000 0.000 0.267 46 H C 1.266 176.617 175.328 0.039 0.000 0.982 46 H CA -0.084 55.987 56.048 0.038 0.000 1.146 46 H CB 0.441 30.217 29.762 0.024 0.000 1.382 46 H HN 0.109 nan 8.280 nan 0.000 0.577 47 M N 0.629 120.320 119.600 0.151 0.000 2.939 47 M HA -0.226 4.254 4.480 0.000 0.000 0.202 47 M C -1.142 175.215 176.300 0.095 0.000 0.592 47 M CA -0.062 55.300 55.300 0.103 0.000 0.749 47 M CB -0.720 31.905 32.600 0.040 0.000 2.692 47 M HN 0.256 nan 8.290 nan 0.000 0.382 48 N N 1.736 120.511 118.700 0.124 0.000 2.479 48 N HA 0.531 5.271 4.740 0.000 0.000 0.257 48 N C -0.497 175.069 175.510 0.093 0.000 1.232 48 N CA 0.497 53.594 53.050 0.078 0.000 0.920 48 N CB 0.546 39.083 38.487 0.083 0.000 1.105 48 N HN 0.447 nan 8.380 nan 0.000 0.444 49 L N 0.211 121.459 121.223 0.043 0.000 2.350 49 L HA 0.595 4.935 4.340 0.000 0.000 0.260 49 L C -0.539 176.342 176.870 0.018 0.000 1.015 49 L CA -1.141 53.737 54.840 0.062 0.000 0.821 49 L CB 2.009 44.077 42.059 0.016 0.000 1.370 49 L HN 0.027 nan 8.230 nan 0.000 0.416 50 V N 2.965 122.902 119.914 0.039 0.000 2.409 50 V HA 0.502 4.622 4.120 0.000 0.000 0.291 50 V C -0.221 175.886 176.094 0.021 0.000 1.020 50 V CA -0.323 61.984 62.300 0.013 0.000 0.848 50 V CB 1.896 33.729 31.823 0.016 0.000 0.990 50 V HN 0.465 nan 8.190 nan 0.000 0.430 51 L N 4.385 125.611 121.223 0.005 0.000 2.342 51 L HA 0.655 4.995 4.340 0.000 0.000 0.271 51 L C -0.273 176.615 176.870 0.030 0.000 1.008 51 L CA -0.713 54.141 54.840 0.023 0.000 0.818 51 L CB 2.116 44.190 42.059 0.025 0.000 1.296 51 L HN 0.511 nan 8.230 nan 0.000 0.427 52 N N 0.763 119.485 118.700 0.036 0.000 2.472 52 N HA 0.179 4.919 4.740 0.000 0.000 0.289 52 N C -0.750 174.785 175.510 0.042 0.000 1.156 52 N CA -0.409 52.662 53.050 0.034 0.000 0.940 52 N CB 1.237 39.741 38.487 0.029 0.000 1.200 52 N HN 0.519 nan 8.380 nan 0.000 0.511 53 D N -0.518 119.905 120.400 0.039 0.000 2.740 53 D HA -0.187 4.453 4.640 0.000 0.000 0.231 53 D C -0.517 175.816 176.300 0.055 0.000 1.194 53 D CA 0.589 54.613 54.000 0.040 0.000 0.673 53 D CB -0.870 39.949 40.800 0.032 0.000 0.995 53 D HN 0.542 nan 8.370 nan 0.000 0.411 54 A N 1.358 124.223 122.820 0.075 0.000 2.304 54 A HA 0.565 4.885 4.320 0.000 0.000 0.301 54 A C 0.589 178.238 177.584 0.108 0.000 1.132 54 A CA -0.470 51.640 52.037 0.121 0.000 0.819 54 A CB 0.964 20.071 19.000 0.178 0.000 1.094 54 A HN 0.281 nan 8.150 nan 0.000 0.492 55 E N 1.390 121.644 120.200 0.090 0.000 2.292 55 E HA 0.518 4.868 4.350 0.000 0.000 0.272 55 E C -0.939 175.575 176.600 -0.144 0.000 0.881 55 E CA -0.762 55.635 56.400 -0.005 0.000 0.754 55 E CB 1.701 31.391 29.700 -0.016 0.000 1.201 55 E HN 0.649 nan 8.360 nan 0.000 0.425 56 E N 3.045 123.063 120.200 -0.303 0.000 2.231 56 E HA 0.415 4.765 4.350 0.000 0.000 0.277 56 E C -1.284 175.096 176.600 -0.366 0.000 0.999 56 E CA -0.693 55.309 56.400 -0.662 0.000 0.827 56 E CB 0.914 30.194 29.700 -0.701 0.000 1.101 56 E HN 0.430 nan 8.360 nan 0.000 0.393 57 L N 2.595 123.604 121.223 -0.358 0.000 2.309 57 L HA 0.529 4.869 4.340 0.000 0.000 0.261 57 L C -0.936 175.837 176.870 -0.161 0.000 1.021 57 L CA -0.757 53.967 54.840 -0.194 0.000 0.823 57 L CB 2.031 44.012 42.059 -0.129 0.000 1.366 57 L HN 0.562 nan 8.230 nan 0.000 0.423 58 E N -0.096 120.043 120.200 -0.102 0.000 2.290 58 E HA 0.414 4.764 4.350 0.000 0.000 0.274 58 E C -1.468 175.103 176.600 -0.048 0.000 0.889 58 E CA -0.529 55.828 56.400 -0.072 0.000 0.760 58 E CB 1.071 30.732 29.700 -0.065 0.000 1.206 58 E HN 0.527 nan 8.360 nan 0.000 0.419 59 D N 3.834 124.214 120.400 -0.033 0.000 2.706 59 D HA -0.201 4.439 4.640 0.000 0.000 0.230 59 D C 0.917 177.205 176.300 -0.019 0.000 1.184 59 D CA 2.034 56.022 54.000 -0.020 0.000 0.628 59 D CB -1.176 39.613 40.800 -0.017 0.000 1.019 59 D HN 0.927 nan 8.370 nan 0.000 0.415 60 G N -1.306 107.481 108.800 -0.022 0.000 2.245 60 G HA2 -0.351 3.609 3.960 0.000 0.000 0.264 60 G HA3 -0.351 3.609 3.960 0.000 0.000 0.264 60 G C 0.003 174.888 174.900 -0.025 0.000 0.985 60 G CA 0.449 45.538 45.100 -0.018 0.000 0.625 60 G HN 0.450 nan 8.290 nan 0.000 0.536 61 E N 0.566 120.746 120.200 -0.033 0.000 2.151 61 E HA 0.496 4.846 4.350 0.000 0.000 0.275 61 E C 0.443 177.012 176.600 -0.052 0.000 0.936 61 E CA -0.779 55.600 56.400 -0.035 0.000 0.777 61 E CB 2.290 31.972 29.700 -0.029 0.000 1.108 61 E HN 0.154 nan 8.360 nan 0.000 0.401 62 V N 3.050 122.934 119.914 -0.050 0.000 2.617 62 V HA -0.078 4.042 4.120 0.000 0.000 0.304 62 V C 1.372 177.426 176.094 -0.067 0.000 1.040 62 V CA 0.903 63.164 62.300 -0.065 0.000 1.149 62 V CB 0.598 32.392 31.823 -0.048 0.000 0.914 62 V HN 0.791 nan 8.190 nan 0.000 0.487 63 T N 4.523 119.022 114.554 -0.093 0.000 3.034 63 T HA 0.197 4.547 4.350 0.000 0.000 0.248 63 T C 0.705 175.364 174.700 -0.068 0.000 1.040 63 T CA 0.402 62.454 62.100 -0.080 0.000 1.107 63 T CB 0.067 68.874 68.868 -0.102 0.000 0.932 63 T HN 0.609 nan 8.240 nan 0.000 0.474 64 R N 0.759 121.210 120.500 -0.081 0.000 2.594 64 R HA 0.370 4.711 4.340 0.000 0.000 0.265 64 R C -1.773 174.505 176.300 -0.036 0.000 1.070 64 R CA -0.627 55.444 56.100 -0.049 0.000 0.909 64 R CB 1.353 31.630 30.300 -0.038 0.000 1.243 64 R HN 0.039 nan 8.270 nan 0.000 0.455 65 R N 4.393 124.887 120.500 -0.009 0.000 2.229 65 R HA 0.293 4.633 4.340 0.000 0.000 0.332 65 R C 0.464 176.781 176.300 0.027 0.000 0.989 65 R CA -0.274 55.830 56.100 0.008 0.000 0.842 65 R CB 1.230 31.534 30.300 0.006 0.000 1.119 65 R HN 0.509 nan 8.270 nan 0.000 0.456 66 L N 1.718 122.974 121.223 0.054 0.000 2.556 66 L HA 0.201 4.541 4.340 0.000 0.000 0.226 66 L C 1.318 178.222 176.870 0.057 0.000 1.089 66 L CA 0.669 55.551 54.840 0.069 0.000 0.864 66 L CB 0.162 42.297 42.059 0.126 0.000 1.067 66 L HN 1.045 nan 8.230 nan 0.000 0.477 67 G N 0.006 108.838 108.800 0.053 0.000 2.498 67 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 67 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 67 G C -0.058 174.868 174.900 0.044 0.000 1.170 67 G CA -0.178 44.947 45.100 0.041 0.000 0.944 67 G HN 0.045 nan 8.290 nan 0.000 0.567 68 T N 0.546 115.119 114.554 0.032 0.000 2.869 68 T HA 0.529 4.880 4.350 0.000 0.000 0.295 68 T C -0.181 174.532 174.700 0.022 0.000 0.987 68 T CA 0.562 62.677 62.100 0.026 0.000 1.109 68 T CB 1.644 70.522 68.868 0.017 0.000 0.932 68 T HN 1.581 nan 8.240 nan 0.000 0.518 69 V N 4.516 124.436 119.914 0.011 0.000 2.808 69 V HA 0.638 4.758 4.120 0.000 0.000 0.308 69 V C -1.577 174.487 176.094 -0.050 0.000 1.099 69 V CA -1.073 61.218 62.300 -0.014 0.000 0.920 69 V CB 2.055 33.872 31.823 -0.011 0.000 1.014 69 V HN 0.712 nan 8.190 nan 0.000 0.425 70 L N 7.663 128.852 121.223 -0.057 0.000 2.265 70 L HA 0.664 5.005 4.340 0.000 0.000 0.289 70 L C -0.634 176.171 176.870 -0.108 0.000 1.033 70 L CA 0.146 54.951 54.840 -0.059 0.000 0.814 70 L CB 0.966 43.006 42.059 -0.031 0.000 1.203 70 L HN 0.597 nan 8.230 nan 0.000 0.423 71 I N 5.049 125.537 120.570 -0.137 0.000 2.377 71 I HA 0.429 4.599 4.170 0.000 0.000 0.293 71 I C 0.293 176.350 176.117 -0.100 0.000 0.987 71 I CA -0.693 60.494 61.300 -0.188 0.000 1.185 71 I CB 1.342 39.168 38.000 -0.290 0.000 1.341 71 I HN 0.594 nan 8.210 nan 0.000 0.455 72 R N 4.095 124.544 120.500 -0.085 0.000 2.347 72 R HA 0.180 4.520 4.340 0.000 0.000 0.304 72 R C 1.255 177.533 176.300 -0.037 0.000 1.072 72 R CA 0.165 56.238 56.100 -0.044 0.000 0.980 72 R CB 1.067 31.342 30.300 -0.042 0.000 0.986 72 R HN 0.909 nan 8.270 nan 0.000 0.448 73 G N 3.598 112.397 108.800 -0.001 0.000 2.469 73 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 73 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 73 G C 0.937 175.835 174.900 -0.003 0.000 1.136 73 G CA 1.061 46.168 45.100 0.011 0.000 0.759 73 G HN 0.916 nan 8.290 nan 0.000 0.562 74 D N 0.465 120.858 120.400 -0.012 0.000 2.350 74 D HA -0.077 4.563 4.640 0.000 0.000 0.216 74 D C 1.446 177.736 176.300 -0.017 0.000 0.968 74 D CA 0.497 54.488 54.000 -0.015 0.000 0.894 74 D CB -0.485 40.300 40.800 -0.026 0.000 0.909 74 D HN 0.280 nan 8.370 nan 0.000 0.520 75 N N 0.257 118.941 118.700 -0.026 0.000 2.412 75 N HA 0.097 4.837 4.740 0.000 0.000 0.184 75 N C 0.613 176.104 175.510 -0.031 0.000 1.101 75 N CA 0.010 53.045 53.050 -0.026 0.000 0.881 75 N CB 0.999 39.465 38.487 -0.036 0.000 0.969 75 N HN 0.323 nan 8.380 nan 0.000 0.459 76 I N 0.870 121.419 120.570 -0.035 0.000 2.474 76 I HA -0.001 4.169 4.170 0.000 0.000 0.287 76 I C 1.396 177.493 176.117 -0.033 0.000 1.048 76 I CA -0.294 60.978 61.300 -0.048 0.000 1.383 76 I CB 1.643 39.614 38.000 -0.048 0.000 1.412 76 I HN -0.243 nan 8.210 nan 0.000 0.531 77 V N 5.951 125.827 119.914 -0.063 0.000 2.599 77 V HA 0.054 4.174 4.120 0.000 0.000 0.237 77 V C -0.289 175.851 176.094 0.076 0.000 1.081 77 V CA 0.708 63.005 62.300 -0.006 0.000 1.107 77 V CB -0.074 31.735 31.823 -0.022 0.000 0.808 77 V HN 0.784 nan 8.190 nan 0.000 0.486 78 Y N -2.088 118.214 120.300 0.002 0.000 2.670 78 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 78 Y C -1.305 174.589 175.900 -0.010 0.000 1.185 78 Y CA -2.191 55.904 58.100 -0.008 0.000 1.053 78 Y CB 1.051 39.507 38.460 -0.006 0.000 1.298 78 Y HN -0.033 nan 8.280 nan 0.000 0.459 79 I N 2.869 123.603 120.570 0.274 0.000 2.498 79 I HA 0.665 4.835 4.170 0.000 0.000 0.290 79 I C -0.654 175.595 176.117 0.220 0.000 1.032 79 I CA -0.681 60.715 61.300 0.160 0.000 1.073 79 I CB 2.220 40.232 38.000 0.021 0.000 1.251 79 I HN 0.849 nan 8.210 nan 0.000 0.426 80 S N 5.319 121.145 115.700 0.211 0.000 2.661 80 S HA 0.699 5.169 4.470 0.000 0.000 0.285 80 S C -0.631 174.019 174.600 0.083 0.000 1.138 80 S CA -1.164 57.116 58.200 0.133 0.000 0.855 80 S CB 1.981 65.269 63.200 0.147 0.000 1.136 80 S HN 0.679 nan 8.310 nan 0.000 0.484 81 R N 0.261 120.791 120.500 0.050 0.000 2.459 81 R HA 0.683 5.023 4.340 0.000 0.000 0.281 81 R C 0.398 176.724 176.300 0.043 0.000 1.050 81 R CA -0.636 55.487 56.100 0.039 0.000 1.055 81 R CB 0.147 30.461 30.300 0.023 0.000 1.045 81 R HN 0.747 nan 8.270 nan 0.000 0.495 82 G N 0.923 109.747 108.800 0.039 0.000 2.434 82 G HA2 0.207 4.167 3.960 0.000 0.000 0.330 82 G HA3 0.207 4.167 3.960 0.000 0.000 0.330 82 G C 0.171 175.087 174.900 0.027 0.000 1.155 82 G CA -0.893 44.229 45.100 0.037 0.000 0.917 82 G HN 0.510 nan 8.290 nan 0.000 0.493 83 K N 0.758 121.173 120.400 0.023 0.000 2.487 83 K HA 0.043 4.363 4.320 0.000 0.000 0.192 83 K C 1.229 177.839 176.600 0.017 0.000 1.027 83 K CA -0.538 55.759 56.287 0.018 0.000 1.054 83 K CB -0.450 32.059 32.500 0.015 0.000 0.824 83 K HN 0.352 nan 8.250 nan 0.000 0.510 84 L N 0.000 121.235 121.223 0.019 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.851 54.840 0.018 0.000 0.813 84 L CB 0.000 42.072 42.059 0.021 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502