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 1w5c_1_K DATA FIRST_RESID 8 DATA SEQUENCE RPFSDIITSV RYWVIHSITI PALFIAGWLF VSTGLAYDVF GTPRPDSYYA DATA SEQUENCE QEQRSIPLVT DRFXAKQQVE TFLEQLK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.000 8 R C 0.000 176.330 176.300 0.050 0.000 0.000 8 R CA 0.000 56.116 56.100 0.027 0.000 0.000 8 R CB 0.000 30.312 30.300 0.020 0.000 0.000 9 P HA 0.155 nan 4.420 nan 0.000 0.204 9 P C 0.020 177.408 177.300 0.145 0.000 1.012 9 P CA 0.496 63.659 63.100 0.104 0.000 0.835 9 P CB -0.283 31.504 31.700 0.145 0.000 0.603 10 F N 0.295 120.216 119.950 -0.047 0.000 2.080 10 F HA -0.197 4.330 4.527 0.001 0.000 0.129 10 F C 0.740 176.481 175.800 -0.097 0.000 1.093 10 F CA 0.789 58.745 58.000 -0.073 0.000 0.668 10 F CB -0.816 38.141 39.000 -0.071 0.000 0.540 10 F HN 0.065 nan 8.300 nan 0.000 0.736 11 S N -2.588 113.114 115.700 0.002 0.000 2.702 11 S HA 0.160 4.630 4.470 -0.000 0.000 0.257 11 S C 0.835 175.383 174.600 -0.086 0.000 0.981 11 S CA 0.047 58.226 58.200 -0.035 0.000 1.414 11 S CB -0.394 62.804 63.200 -0.003 0.000 1.239 11 S HN 0.478 nan 8.310 nan 0.000 0.676 12 D N 2.921 123.256 120.400 -0.109 0.000 2.165 12 D HA 0.319 4.959 4.640 -0.000 0.000 0.213 12 D C 1.806 178.007 176.300 -0.165 0.000 0.983 12 D CA 1.074 55.010 54.000 -0.106 0.000 0.881 12 D CB -0.886 39.860 40.800 -0.090 0.000 1.028 12 D HN 0.333 nan 8.370 nan 0.000 0.457 13 I N 0.525 120.961 120.570 -0.224 0.000 2.185 13 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 13 I C 2.715 178.484 176.117 -0.580 0.000 1.088 13 I CA 1.202 62.343 61.300 -0.264 0.000 1.347 13 I CB -0.390 37.460 38.000 -0.250 0.000 1.041 13 I HN 0.240 nan 8.210 nan 0.000 0.415 14 I N 0.246 120.395 120.570 -0.700 0.000 2.567 14 I HA -0.206 3.964 4.170 -0.000 0.000 0.257 14 I C 1.800 177.567 176.117 -0.582 0.000 1.184 14 I CA 1.346 62.054 61.300 -0.986 0.000 1.451 14 I CB -0.403 37.260 38.000 -0.563 0.000 1.089 14 I HN 0.242 nan 8.210 nan 0.000 0.441 15 T N -1.127 113.260 114.554 -0.279 0.000 3.054 15 T HA 0.037 4.387 4.350 -0.000 0.000 0.255 15 T C 1.790 176.489 174.700 -0.001 0.000 1.035 15 T CA 0.358 62.423 62.100 -0.058 0.000 0.941 15 T CB 0.309 69.163 68.868 -0.023 0.000 1.026 15 T HN 0.220 nan 8.240 nan 0.000 0.533 16 S N 0.869 116.529 115.700 -0.067 0.000 2.368 16 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 16 S C 1.776 176.453 174.600 0.129 0.000 1.044 16 S CA 2.037 60.254 58.200 0.028 0.000 1.062 16 S CB -0.114 63.115 63.200 0.049 0.000 0.931 16 S HN 0.384 nan 8.310 nan 0.000 0.440 17 V N -0.917 119.146 119.914 0.248 0.000 0.444 17 V HA -0.267 3.853 4.120 -0.000 0.000 0.092 17 V C 1.856 178.129 176.094 0.300 0.000 2.547 17 V CA 1.863 64.361 62.300 0.329 0.000 3.716 17 V CB -1.470 30.463 31.823 0.183 0.000 0.988 17 V HN 0.537 nan 8.190 nan 0.000 1.038 18 R N -0.605 120.017 120.500 0.203 0.000 2.092 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 18 R C 2.177 178.610 176.300 0.221 0.000 1.119 18 R CA 2.354 58.557 56.100 0.171 0.000 0.970 18 R CB -0.274 30.090 30.300 0.106 0.000 0.864 18 R HN 0.759 nan 8.270 nan 0.000 0.440 19 Y N 0.076 120.429 120.300 0.089 0.000 2.040 19 Y HA -0.317 4.233 4.550 -0.000 0.000 0.275 19 Y C 1.756 177.784 175.900 0.214 0.000 1.171 19 Y CA 2.041 60.205 58.100 0.108 0.000 1.123 19 Y CB -1.029 37.352 38.460 -0.132 0.000 0.963 19 Y HN 0.137 nan 8.280 nan 0.000 0.493 20 W N 0.046 121.655 121.300 0.515 0.000 2.304 20 W HA -0.345 4.315 4.660 -0.000 0.000 0.315 20 W C 2.487 179.090 176.519 0.140 0.000 1.233 20 W CA 2.324 59.867 57.345 0.330 0.000 1.261 20 W CB -0.729 28.860 29.460 0.214 0.000 1.150 20 W HN -0.013 nan 8.180 nan 0.000 0.494 21 V N 0.838 120.969 119.914 0.363 0.000 2.214 21 V HA -0.388 3.732 4.120 -0.000 0.000 0.247 21 V C 1.910 178.056 176.094 0.087 0.000 1.051 21 V CA 2.226 64.636 62.300 0.183 0.000 1.003 21 V CB -1.309 30.586 31.823 0.120 0.000 0.635 21 V HN 0.190 nan 8.190 nan 0.000 0.447 22 I N -0.233 120.337 120.570 0.000 0.000 2.113 22 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 22 I C 2.504 178.465 176.117 -0.260 0.000 1.064 22 I CA 2.407 63.605 61.300 -0.171 0.000 1.320 22 I CB -0.681 37.135 38.000 -0.306 0.000 1.028 22 I HN 0.439 nan 8.210 nan 0.000 0.406 23 H N -0.880 118.059 119.070 -0.218 0.000 2.372 23 H HA -0.062 4.494 4.556 0.000 0.000 0.301 23 H C 2.462 177.778 175.328 -0.020 0.000 1.065 23 H CA 1.336 57.259 56.048 -0.209 0.000 1.364 23 H CB -0.318 29.149 29.762 -0.492 0.000 1.406 23 H HN 0.154 nan 8.280 nan 0.000 0.521 24 S N -0.072 115.765 115.700 0.227 0.000 2.420 24 S HA -0.138 4.332 4.470 -0.000 0.000 0.237 24 S C 1.873 176.536 174.600 0.104 0.000 1.023 24 S CA 1.210 59.546 58.200 0.226 0.000 0.991 24 S CB -0.337 63.013 63.200 0.250 0.000 0.792 24 S HN 0.359 nan 8.310 nan 0.000 0.488 25 I N -0.004 120.600 120.570 0.057 0.000 2.585 25 I HA -0.034 4.136 4.170 -0.000 0.000 0.254 25 I C 2.365 178.486 176.117 0.007 0.000 1.129 25 I CA 0.962 62.274 61.300 0.019 0.000 1.455 25 I CB -0.474 37.523 38.000 -0.005 0.000 1.111 25 I HN 0.266 nan 8.210 nan 0.000 0.433 26 T N 1.364 115.908 114.554 -0.017 0.000 2.809 26 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 26 T C 1.956 176.678 174.700 0.037 0.000 1.039 26 T CA 1.019 63.106 62.100 -0.020 0.000 1.141 26 T CB -0.108 68.701 68.868 -0.098 0.000 0.869 26 T HN 0.129 nan 8.240 nan 0.000 0.437 27 I N 1.569 122.183 120.570 0.073 0.000 2.058 27 I HA -0.141 4.029 4.170 -0.000 0.000 0.235 27 I C -0.672 175.524 176.117 0.131 0.000 1.053 27 I CA 1.549 62.917 61.300 0.113 0.000 1.313 27 I CB -1.441 36.638 38.000 0.132 0.000 1.039 27 I HN 0.140 nan 8.210 nan 0.000 0.396 28 P HA -0.239 nan 4.420 nan 0.000 0.216 28 P C 1.503 178.882 177.300 0.133 0.000 1.154 28 P CA 2.124 65.273 63.100 0.082 0.000 0.865 28 P CB -0.089 31.611 31.700 0.001 0.000 0.789 29 A N -0.919 121.953 122.820 0.087 0.000 1.927 29 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 29 A C 2.181 179.825 177.584 0.100 0.000 1.185 29 A CA 1.827 53.909 52.037 0.075 0.000 0.639 29 A CB -1.660 17.365 19.000 0.042 0.000 0.820 29 A HN 0.142 nan 8.150 nan 0.000 0.451 30 L N -2.812 118.480 121.223 0.116 0.000 2.049 30 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 30 L C 2.442 179.410 176.870 0.164 0.000 1.074 30 L CA 1.403 56.311 54.840 0.113 0.000 0.749 30 L CB -0.678 41.440 42.059 0.098 0.000 0.907 30 L HN 0.465 nan 8.230 nan 0.000 0.439 31 F N 1.013 121.000 119.950 0.062 0.000 2.141 31 F HA -0.313 4.214 4.527 -0.000 0.000 0.300 31 F C 2.241 178.110 175.800 0.115 0.000 1.079 31 F CA 1.730 59.782 58.000 0.086 0.000 1.264 31 F CB -0.063 38.969 39.000 0.053 0.000 1.011 31 F HN -0.051 nan 8.300 nan 0.000 0.487 32 I N -0.540 120.220 120.570 0.315 0.000 2.406 32 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 32 I C 2.641 178.872 176.117 0.189 0.000 1.122 32 I CA 0.800 62.229 61.300 0.216 0.000 1.431 32 I CB -0.869 37.210 38.000 0.132 0.000 1.087 32 I HN 0.199 nan 8.210 nan 0.000 0.424 33 A N 1.245 124.151 122.820 0.144 0.000 1.883 33 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 33 A C 2.431 180.112 177.584 0.163 0.000 1.186 33 A CA 2.071 54.185 52.037 0.129 0.000 0.624 33 A CB -1.420 17.627 19.000 0.078 0.000 0.822 33 A HN 0.441 nan 8.150 nan 0.000 0.444 34 G N -1.769 107.104 108.800 0.121 0.000 2.402 34 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 34 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 34 G C 1.448 176.458 174.900 0.183 0.000 1.162 34 G CA 0.851 46.033 45.100 0.136 0.000 0.777 34 G HN 0.661 nan 8.290 nan 0.000 0.539 35 W N 1.010 122.259 121.300 -0.085 0.000 2.387 35 W HA 0.032 4.692 4.660 -0.000 0.000 0.272 35 W C 1.657 178.180 176.519 0.007 0.000 1.224 35 W CA 0.754 58.049 57.345 -0.083 0.000 1.210 35 W CB -0.099 29.300 29.460 -0.101 0.000 1.125 35 W HN 0.218 nan 8.180 nan 0.000 0.572 36 L N -0.932 120.485 121.223 0.324 0.000 2.221 36 L HA -0.097 4.243 4.340 -0.000 0.000 0.202 36 L C 2.412 179.380 176.870 0.165 0.000 1.074 36 L CA 0.541 55.526 54.840 0.242 0.000 0.795 36 L CB -1.178 41.017 42.059 0.226 0.000 0.960 36 L HN -0.239 nan 8.230 nan 0.000 0.458 37 F N 0.265 120.243 119.950 0.046 0.000 2.269 37 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 37 F C 1.914 177.703 175.800 -0.017 0.000 1.082 37 F CA 1.227 59.242 58.000 0.025 0.000 1.360 37 F CB -0.082 38.935 39.000 0.029 0.000 1.041 37 F HN -0.235 nan 8.300 nan 0.000 0.512 38 V N -1.098 118.734 119.914 -0.137 0.000 2.331 38 V HA -0.164 3.956 4.120 -0.000 0.000 0.242 38 V C 2.433 178.363 176.094 -0.274 0.000 1.034 38 V CA 1.759 63.867 62.300 -0.321 0.000 1.027 38 V CB -0.662 30.981 31.823 -0.300 0.000 0.667 38 V HN 0.271 nan 8.190 nan 0.000 0.457 39 S N 0.082 115.661 115.700 -0.203 0.000 2.356 39 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 39 S C 2.031 176.611 174.600 -0.033 0.000 1.032 39 S CA 2.057 60.188 58.200 -0.115 0.000 1.005 39 S CB -0.425 62.739 63.200 -0.060 0.000 0.867 39 S HN 0.690 nan 8.310 nan 0.000 0.449 40 T N 0.414 114.954 114.554 -0.024 0.000 2.486 40 T HA 0.032 4.382 4.350 -0.000 0.000 0.257 40 T C 1.662 176.358 174.700 -0.007 0.000 1.175 40 T CA 1.763 63.860 62.100 -0.006 0.000 1.207 40 T CB -0.736 68.135 68.868 0.005 0.000 0.864 40 T HN 0.635 nan 8.240 nan 0.000 0.405 41 G N -0.988 107.768 108.800 -0.073 0.000 3.288 41 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.219 41 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.219 41 G C 0.986 175.820 174.900 -0.110 0.000 0.944 41 G CA 0.157 45.283 45.100 0.045 0.000 0.854 41 G HN 0.416 nan 8.290 nan 0.000 0.632 42 L N 1.067 122.124 121.223 -0.276 0.000 2.013 42 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 42 L C 3.330 179.925 176.870 -0.458 0.000 1.073 42 L CA 2.141 56.832 54.840 -0.248 0.000 0.753 42 L CB -0.749 41.318 42.059 0.013 0.000 0.890 42 L HN 0.373 nan 8.230 nan 0.000 0.432 43 A N -0.320 121.700 122.820 -1.333 0.000 1.894 43 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 43 A C 2.018 179.539 177.584 -0.104 0.000 1.237 43 A CA 2.457 53.993 52.037 -0.834 0.000 0.660 43 A CB -1.185 17.309 19.000 -0.843 0.000 0.835 43 A HN 0.377 nan 8.150 nan 0.000 0.461 44 Y N 0.183 120.376 120.300 -0.177 0.000 2.060 44 Y HA -0.182 4.368 4.550 -0.000 0.000 0.276 44 Y C 2.439 178.314 175.900 -0.041 0.000 1.127 44 Y CA 1.804 59.858 58.100 -0.078 0.000 1.104 44 Y CB -0.645 37.745 38.460 -0.117 0.000 0.983 44 Y HN 0.330 nan 8.280 nan 0.000 0.483 45 D N -0.689 119.778 120.400 0.112 0.000 2.311 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 45 D C 2.101 178.397 176.300 -0.007 0.000 0.972 45 D CA 1.023 55.041 54.000 0.031 0.000 0.887 45 D CB -0.169 40.632 40.800 0.002 0.000 0.915 45 D HN 0.203 nan 8.370 nan 0.000 0.497 46 V N -0.397 119.499 119.914 -0.030 0.000 2.575 46 V HA -0.050 4.070 4.120 -0.000 0.000 0.242 46 V C 1.515 177.418 176.094 -0.318 0.000 1.045 46 V CA 0.733 62.919 62.300 -0.190 0.000 1.065 46 V CB -0.309 31.354 31.823 -0.266 0.000 0.717 46 V HN 0.053 nan 8.190 nan 0.000 0.467 47 F N 1.127 121.109 119.950 0.054 0.000 2.773 47 F HA 0.364 4.891 4.527 0.000 0.000 0.304 47 F C 1.988 177.799 175.800 0.019 0.000 1.129 47 F CA 0.643 58.663 58.000 0.035 0.000 1.378 47 F CB -0.608 38.408 39.000 0.027 0.000 1.095 47 F HN 0.273 nan 8.300 nan 0.000 0.565 48 G N 0.850 109.713 108.800 0.105 0.000 2.249 48 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.273 48 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.273 48 G C 0.635 175.573 174.900 0.063 0.000 0.995 48 G CA 0.873 46.010 45.100 0.060 0.000 0.671 48 G HN 0.471 nan 8.290 nan 0.000 0.539 49 T N -0.772 113.856 114.554 0.122 0.000 2.903 49 T HA 0.461 4.811 4.350 -0.000 0.000 0.314 49 T C -2.172 172.554 174.700 0.042 0.000 1.078 49 T CA -0.798 61.351 62.100 0.082 0.000 1.114 49 T CB 1.488 70.420 68.868 0.106 0.000 0.987 49 T HN 0.135 nan 8.240 nan 0.000 0.548 50 P HA 0.367 nan 4.420 nan 0.000 0.286 50 P C -0.237 176.866 177.300 -0.328 0.000 1.269 50 P CA -0.681 62.178 63.100 -0.403 0.000 0.787 50 P CB 0.551 31.693 31.700 -0.930 0.000 0.920 51 R N 4.797 125.064 120.500 -0.388 0.000 2.490 51 R HA 0.152 4.492 4.340 -0.000 0.000 0.280 51 R C -1.525 174.679 176.300 -0.160 0.000 1.077 51 R CA -1.386 54.476 56.100 -0.397 0.000 1.065 51 R CB -0.390 29.504 30.300 -0.677 0.000 1.003 51 R HN 0.364 nan 8.270 nan 0.000 0.470 52 P HA -0.313 nan 4.420 nan 0.000 0.221 52 P C 0.713 178.108 177.300 0.158 0.000 1.153 52 P CA 1.665 64.915 63.100 0.249 0.000 0.858 52 P CB 0.159 31.937 31.700 0.130 0.000 0.783 53 D N -0.837 119.562 120.400 -0.002 0.000 2.117 53 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 53 D C 1.620 177.898 176.300 -0.037 0.000 0.987 53 D CA 1.836 55.822 54.000 -0.023 0.000 0.829 53 D CB -0.656 40.097 40.800 -0.078 0.000 0.961 53 D HN 0.168 nan 8.370 nan 0.000 0.460 54 S N -1.521 114.095 115.700 -0.141 0.000 2.603 54 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 54 S C 0.230 174.703 174.600 -0.211 0.000 0.967 54 S CA -0.621 57.470 58.200 -0.181 0.000 0.920 54 S CB -0.853 62.195 63.200 -0.252 0.000 0.773 54 S HN 0.161 nan 8.310 nan 0.000 0.529 55 Y N 2.062 122.286 120.300 -0.125 0.000 2.402 55 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 55 Y C 0.765 176.563 175.900 -0.171 0.000 1.076 55 Y CA -0.042 57.893 58.100 -0.275 0.000 1.299 55 Y CB -0.159 38.061 38.460 -0.401 0.000 1.197 55 Y HN 0.137 nan 8.280 nan 0.000 0.517 56 Y N 0.120 120.495 120.300 0.125 0.000 2.896 56 Y HA -0.312 4.238 4.550 -0.000 0.000 0.466 56 Y C 1.197 177.117 175.900 0.034 0.000 1.199 56 Y CA 0.338 58.481 58.100 0.071 0.000 2.510 56 Y CB -1.950 36.554 38.460 0.073 0.000 1.232 56 Y HN 0.608 nan 8.280 nan 0.000 0.631 57 A N -1.336 121.631 122.820 0.245 0.000 2.395 57 A HA 0.327 4.647 4.320 -0.000 0.000 0.221 57 A C 0.494 178.124 177.584 0.077 0.000 2.886 57 A CA 0.614 52.719 52.037 0.114 0.000 1.593 57 A CB -0.848 18.200 19.000 0.080 0.000 0.171 57 A HN 0.876 nan 8.150 nan 0.000 0.569 58 Q N -0.528 119.325 119.800 0.087 0.000 2.451 58 Q HA -0.225 4.115 4.340 -0.000 0.000 0.305 58 Q C -0.052 175.953 176.000 0.009 0.000 1.345 58 Q CA 1.644 57.470 55.803 0.038 0.000 0.854 58 Q CB -1.057 27.704 28.738 0.039 0.000 1.162 58 Q HN 0.803 nan 8.270 nan 0.000 0.440 59 E N -0.162 120.035 120.200 -0.005 0.000 3.194 59 E HA 0.003 4.353 4.350 -0.000 0.000 0.114 59 E C -1.338 175.248 176.600 -0.024 0.000 0.882 59 E CA 0.538 56.930 56.400 -0.013 0.000 1.545 59 E CB 0.316 30.016 29.700 -0.000 0.000 0.986 59 E HN 0.470 nan 8.360 nan 0.000 0.357 60 Q N -0.404 119.364 119.800 -0.054 0.000 3.515 60 Q HA 0.065 4.405 4.340 -0.000 0.000 0.132 60 Q C -1.884 174.046 176.000 -0.117 0.000 0.976 60 Q CA -0.512 55.249 55.803 -0.069 0.000 1.256 60 Q CB -0.062 28.661 28.738 -0.026 0.000 1.625 60 Q HN 0.059 nan 8.270 nan 0.000 0.594 61 R N 1.323 121.710 120.500 -0.189 0.000 2.598 61 R HA 0.770 5.110 4.340 -0.000 0.000 0.279 61 R C -0.110 176.150 176.300 -0.065 0.000 0.984 61 R CA -0.395 55.531 56.100 -0.289 0.000 0.999 61 R CB 1.851 31.875 30.300 -0.460 0.000 1.114 61 R HN 0.744 nan 8.270 nan 0.000 0.493 62 S N 1.259 116.995 115.700 0.060 0.000 3.868 62 S HA 0.063 4.533 4.470 -0.000 0.000 0.115 62 S C -0.147 174.540 174.600 0.145 0.000 0.838 62 S CA -0.424 57.825 58.200 0.082 0.000 0.958 62 S CB -0.195 63.039 63.200 0.057 0.000 1.035 62 S HN 0.653 nan 8.310 nan 0.000 0.700 63 I N 2.132 122.858 120.570 0.259 0.000 2.728 63 I HA -0.170 4.000 4.170 -0.000 0.000 0.127 63 I C -2.053 174.137 176.117 0.122 0.000 0.882 63 I CA 0.044 61.478 61.300 0.224 0.000 2.784 63 I CB -0.869 37.241 38.000 0.183 0.000 0.550 63 I HN 0.290 nan 8.210 nan 0.000 0.353 64 P HA 0.164 nan 4.420 nan 0.000 0.266 64 P C 0.165 177.494 177.300 0.049 0.000 1.186 64 P CA 0.547 63.689 63.100 0.069 0.000 0.767 64 P CB 0.549 32.287 31.700 0.064 0.000 0.820 65 L N 0.556 121.801 121.223 0.038 0.000 0.000 65 L HA 0.992 5.332 4.340 -0.000 0.000 0.000 65 L C -0.190 176.693 176.870 0.022 0.000 0.000 65 L CA -0.302 54.555 54.840 0.029 0.000 0.000 65 L CB 0.623 42.700 42.059 0.030 0.000 0.000 65 L HN 0.561 nan 8.230 nan 0.000 0.000 66 V N -2.669 nan 119.914 nan 0.000 0.000 66 V HA 1.177 5.297 4.120 -0.000 0.000 0.000 66 V C -0.069 nan 176.094 nan 0.000 0.000 66 V CA 0.361 62.670 62.300 0.015 0.000 0.000 66 V CB 0.779 nan 31.823 nan 0.000 0.000 66 V HN 3.094 nan 8.190 nan 0.000 0.000 67 T N -1.694 nan 114.554 nan 0.000 0.000 67 T HA 1.063 5.413 4.350 -0.000 0.000 0.000 67 T C -0.242 nan 174.700 nan 0.000 0.000 67 T CA 1.264 63.371 62.100 0.012 0.000 0.000 67 T CB 0.495 nan 68.868 nan 0.000 0.000 67 T HN 3.149 nan 8.240 nan 0.000 0.000 68 D N -2.270 nan 120.400 nan 0.000 0.000 68 D HA 1.149 5.788 4.640 -0.000 0.000 0.000 68 D C -0.250 nan 176.300 nan 0.000 0.000 68 D CA 1.143 55.148 54.000 0.008 0.000 0.000 68 D CB -0.205 nan 40.800 nan 0.000 0.000 68 D HN 2.397 nan 8.370 nan 0.000 0.000 69 R N -2.612 nan 120.500 nan 0.000 0.000 69 R HA 1.170 5.510 4.340 -0.000 0.000 0.000 69 R C -0.479 nan 176.300 nan 0.000 0.000 69 R CA 0.453 56.557 56.100 0.006 0.000 0.000 69 R CB -0.884 nan 30.300 nan 0.000 0.000 69 R HN 2.555 nan 8.270 nan 0.000 0.000 73 K N -0.734 119.668 120.400 0.004 0.000 2.000 73 K HA -0.121 4.199 4.320 -0.000 0.000 0.218 73 K C 2.447 179.049 176.600 0.004 0.000 1.053 73 K CA 3.677 59.967 56.287 0.005 0.000 0.946 73 K CB -1.828 30.676 32.500 0.006 0.000 0.723 73 K HN 1.519 nan 8.250 nan 0.000 0.446 74 Q N -1.093 118.708 119.800 0.002 0.000 1.967 74 Q HA -0.266 4.074 4.340 -0.000 0.000 0.210 74 Q C 2.788 178.787 176.000 -0.001 0.000 1.005 74 Q CA 4.109 59.912 55.803 -0.000 0.000 0.862 74 Q CB -1.782 26.955 28.738 -0.002 0.000 0.939 74 Q HN 1.151 nan 8.270 nan 0.000 0.417 75 Q N -0.365 119.434 119.800 -0.001 0.000 2.182 75 Q HA -0.063 4.277 4.340 -0.000 0.000 0.213 75 Q C 2.629 178.629 176.000 -0.000 0.000 1.000 75 Q CA 4.108 59.910 55.803 -0.001 0.000 0.889 75 Q CB -1.882 26.855 28.738 -0.001 0.000 0.932 75 Q HN 1.612 nan 8.270 nan 0.000 0.415 76 V N 0.076 119.991 119.914 0.002 0.000 2.295 76 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 76 V C 2.469 178.565 176.094 0.003 0.000 1.049 76 V CA 3.739 66.041 62.300 0.004 0.000 1.024 76 V CB -1.660 30.167 31.823 0.006 0.000 0.648 76 V HN 0.771 nan 8.190 nan 0.000 0.447 77 E N 0.127 120.329 120.200 0.002 0.000 2.038 77 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 77 E C 2.371 178.968 176.600 -0.004 0.000 1.000 77 E CA 3.673 60.073 56.400 -0.000 0.000 0.803 77 E CB -1.837 27.863 29.700 -0.001 0.000 0.750 77 E HN 1.011 nan 8.360 nan 0.000 0.448 78 T N -0.287 114.264 114.554 -0.006 0.000 2.570 78 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 78 T C 2.256 176.952 174.700 -0.007 0.000 1.071 78 T CA 3.898 65.993 62.100 -0.009 0.000 1.172 78 T CB -1.292 67.572 68.868 -0.008 0.000 0.864 78 T HN 1.112 nan 8.240 nan 0.000 0.421 79 F N 1.683 121.630 119.950 -0.004 0.000 2.087 79 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 79 F C 3.440 179.240 175.800 -0.001 0.000 1.100 79 F CA 3.381 61.380 58.000 -0.002 0.000 1.226 79 F CB -1.578 37.423 39.000 0.001 0.000 0.983 79 F HN 0.654 nan 8.300 nan 0.000 0.479 80 L N 0.216 121.440 121.223 0.001 0.000 1.971 80 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 80 L C 2.504 179.372 176.870 -0.004 0.000 1.072 80 L CA 4.255 59.098 54.840 0.004 0.000 0.758 80 L CB -2.361 39.703 42.059 0.007 0.000 0.889 80 L HN 0.821 nan 8.230 nan 0.000 0.433 81 E N -0.608 119.583 120.200 -0.014 0.000 2.058 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 81 E C 2.347 178.933 176.600 -0.024 0.000 0.997 81 E CA 3.638 60.022 56.400 -0.027 0.000 0.801 81 E CB -1.414 28.267 29.700 -0.032 0.000 0.746 81 E HN 1.219 nan 8.360 nan 0.000 0.450 82 Q N -0.532 119.257 119.800 -0.017 0.000 1.895 82 Q HA 0.057 4.397 4.340 -0.000 0.000 0.217 82 Q C 2.969 178.963 176.000 -0.011 0.000 1.003 82 Q CA 3.829 59.623 55.803 -0.015 0.000 0.871 82 Q CB -1.713 27.019 28.738 -0.010 0.000 0.941 82 Q HN 1.589 nan 8.270 nan 0.000 0.421 83 L N 0.596 121.817 121.223 -0.004 0.000 2.171 83 L HA 0.130 4.470 4.340 -0.000 0.000 0.216 83 L C 2.262 179.135 176.870 0.005 0.000 1.084 83 L CA 3.605 58.446 54.840 0.002 0.000 0.771 83 L CB -2.792 39.272 42.059 0.008 0.000 0.890 83 L HN 1.052 nan 8.230 nan 0.000 0.437 84 K N 0.000 120.400 120.400 0.000 0.000 0.000 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 84 K CA 0.000 56.287 56.287 0.000 0.000 0.000 84 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 84 K HN 0.000 nan 8.250 nan 0.000 0.000