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 1bjp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV RR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 I N 1.152 121.721 120.570 -0.002 0.000 2.466 2 I HA 0.713 4.883 4.170 0.000 0.000 0.289 2 I C -0.141 175.974 176.117 -0.003 0.000 1.026 2 I CA -0.502 60.796 61.300 -0.004 0.000 1.078 2 I CB 2.197 40.195 38.000 -0.003 0.000 1.249 2 I HN 0.595 nan 8.210 nan 0.000 0.429 3 A N 5.847 128.663 122.820 -0.008 0.000 2.331 3 A HA 0.672 4.992 4.320 0.000 0.000 0.320 3 A C -0.857 176.716 177.584 -0.018 0.000 1.138 3 A CA -0.514 51.518 52.037 -0.008 0.000 0.790 3 A CB 1.393 20.388 19.000 -0.008 0.000 1.206 3 A HN 0.697 nan 8.150 nan 0.000 0.470 4 Q N 2.202 121.994 119.800 -0.014 0.000 2.322 4 Q HA 0.669 5.009 4.340 0.000 0.000 0.265 4 Q C -1.618 174.358 176.000 -0.039 0.000 0.985 4 Q CA -0.385 55.392 55.803 -0.043 0.000 0.849 4 Q CB 1.055 29.776 28.738 -0.029 0.000 1.274 4 Q HN 0.717 nan 8.270 nan 0.000 0.449 5 I N 3.354 123.868 120.570 -0.092 0.000 2.389 5 I HA 0.273 4.443 4.170 0.000 0.000 0.288 5 I C -0.880 175.150 176.117 -0.144 0.000 0.999 5 I CA -0.785 60.477 61.300 -0.064 0.000 1.129 5 I CB 1.485 39.457 38.000 -0.048 0.000 1.288 5 I HN 0.641 nan 8.210 nan 0.000 0.444 6 H N 6.718 125.744 119.070 -0.073 0.000 2.552 6 H HA 0.609 5.165 4.556 0.000 0.000 0.311 6 H C -0.362 174.869 175.328 -0.162 0.000 1.071 6 H CA -0.232 55.746 56.048 -0.116 0.000 1.307 6 H CB 0.999 30.679 29.762 -0.137 0.000 1.416 6 H HN 0.492 nan 8.280 nan 0.000 0.464 7 I N 0.389 120.916 120.570 -0.071 0.000 2.934 7 I HA 0.398 4.568 4.170 0.000 0.000 0.306 7 I C -0.988 175.059 176.117 -0.117 0.000 1.110 7 I CA -1.216 60.023 61.300 -0.103 0.000 1.019 7 I CB 2.010 39.971 38.000 -0.065 0.000 1.227 7 I HN 0.347 nan 8.210 nan 0.000 0.434 8 L N 3.231 124.383 121.223 -0.118 0.000 2.439 8 L HA 0.185 4.525 4.340 0.000 0.000 0.269 8 L C 0.795 177.644 176.870 -0.035 0.000 1.179 8 L CA -0.081 54.716 54.840 -0.072 0.000 0.828 8 L CB 0.807 42.852 42.059 -0.023 0.000 1.106 8 L HN 0.802 nan 8.230 nan 0.000 0.467 9 E N 1.976 122.164 120.200 -0.020 0.000 2.418 9 E HA 0.257 4.607 4.350 0.000 0.000 0.261 9 E C 0.651 177.245 176.600 -0.011 0.000 1.070 9 E CA 0.280 56.670 56.400 -0.016 0.000 0.931 9 E CB 0.681 30.373 29.700 -0.013 0.000 0.954 9 E HN 0.797 nan 8.360 nan 0.000 0.439 10 G N 1.948 110.741 108.800 -0.011 0.000 2.797 10 G HA2 -0.190 3.770 3.960 0.000 0.000 0.195 10 G HA3 -0.190 3.770 3.960 0.000 0.000 0.195 10 G C 0.130 175.025 174.900 -0.008 0.000 1.026 10 G CA -0.270 44.826 45.100 -0.008 0.000 0.759 10 G HN 0.459 nan 8.290 nan 0.000 0.475 11 R N 2.036 122.529 120.500 -0.011 0.000 2.784 11 R HA 0.547 4.887 4.340 0.000 0.000 0.266 11 R C 1.200 177.494 176.300 -0.011 0.000 1.044 11 R CA 0.723 56.817 56.100 -0.011 0.000 1.151 11 R CB 0.471 30.763 30.300 -0.014 0.000 1.037 11 R HN 0.588 nan 8.270 nan 0.000 0.478 12 S N -0.105 115.589 115.700 -0.009 0.000 2.669 12 S HA 0.166 4.636 4.470 0.000 0.000 0.270 12 S C 0.176 174.769 174.600 -0.010 0.000 1.225 12 S CA -0.817 57.378 58.200 -0.009 0.000 0.991 12 S CB 0.984 64.180 63.200 -0.007 0.000 0.987 12 S HN 0.486 nan 8.310 nan 0.000 0.552 13 D N 0.872 121.266 120.400 -0.010 0.000 2.218 13 D HA -0.057 4.583 4.640 0.000 0.000 0.204 13 D C 1.575 177.869 176.300 -0.010 0.000 0.976 13 D CA 1.182 55.176 54.000 -0.011 0.000 0.853 13 D CB -0.213 40.581 40.800 -0.010 0.000 0.939 13 D HN 0.656 nan 8.370 nan 0.000 0.481 14 E N 0.687 120.882 120.200 -0.009 0.000 2.047 14 E HA -0.105 4.245 4.350 0.000 0.000 0.191 14 E C 2.090 178.685 176.600 -0.009 0.000 0.987 14 E CA 0.678 57.074 56.400 -0.008 0.000 0.799 14 E CB -0.202 29.495 29.700 -0.006 0.000 0.752 14 E HN 0.304 nan 8.360 nan 0.000 0.449 15 Q N 0.349 120.143 119.800 -0.009 0.000 2.124 15 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 15 Q C 1.838 177.831 176.000 -0.012 0.000 0.977 15 Q CA 1.146 56.943 55.803 -0.010 0.000 0.850 15 Q CB 0.049 28.782 28.738 -0.009 0.000 0.901 15 Q HN 0.171 nan 8.270 nan 0.000 0.429 16 K N 0.252 120.643 120.400 -0.015 0.000 2.103 16 K HA -0.130 4.190 4.320 0.000 0.000 0.204 16 K C 1.867 178.457 176.600 -0.017 0.000 1.052 16 K CA 0.767 57.042 56.287 -0.019 0.000 0.945 16 K CB 0.022 32.509 32.500 -0.022 0.000 0.722 16 K HN 0.224 nan 8.250 nan 0.000 0.443 17 E N 0.497 120.688 120.200 -0.014 0.000 2.077 17 E HA -0.143 4.207 4.350 0.000 0.000 0.193 17 E C 1.667 178.260 176.600 -0.011 0.000 0.989 17 E CA 1.383 57.775 56.400 -0.013 0.000 0.800 17 E CB 0.168 29.862 29.700 -0.010 0.000 0.746 17 E HN 0.205 nan 8.360 nan 0.000 0.452 18 T N 1.579 116.126 114.554 -0.010 0.000 2.777 18 T HA -0.163 4.187 4.350 0.000 0.000 0.266 18 T C 1.802 176.496 174.700 -0.010 0.000 1.040 18 T CA 0.947 63.042 62.100 -0.009 0.000 1.141 18 T CB -0.256 68.607 68.868 -0.007 0.000 0.868 18 T HN 0.092 nan 8.240 nan 0.000 0.444 19 L N 1.260 122.476 121.223 -0.012 0.000 1.989 19 L HA -0.042 4.298 4.340 0.000 0.000 0.211 19 L C 2.187 179.049 176.870 -0.014 0.000 1.071 19 L CA 1.655 56.487 54.840 -0.014 0.000 0.749 19 L CB -0.688 41.361 42.059 -0.018 0.000 0.890 19 L HN 0.265 nan 8.230 nan 0.000 0.431 20 I N -0.828 119.732 120.570 -0.016 0.000 2.208 20 I HA -0.311 3.859 4.170 0.000 0.000 0.245 20 I C 2.782 178.892 176.117 -0.012 0.000 1.097 20 I CA 1.481 62.771 61.300 -0.016 0.000 1.363 20 I CB -0.436 37.553 38.000 -0.018 0.000 1.051 20 I HN 0.358 nan 8.210 nan 0.000 0.413 21 R N 0.804 121.297 120.500 -0.010 0.000 2.066 21 R HA -0.152 4.188 4.340 0.000 0.000 0.232 21 R C 2.162 178.458 176.300 -0.007 0.000 1.131 21 R CA 1.335 57.430 56.100 -0.008 0.000 0.955 21 R CB -0.033 30.263 30.300 -0.007 0.000 0.851 21 R HN 0.287 nan 8.270 nan 0.000 0.432 22 E N 0.246 120.442 120.200 -0.007 0.000 2.072 22 E HA -0.120 4.230 4.350 0.000 0.000 0.191 22 E C 2.088 178.685 176.600 -0.005 0.000 0.985 22 E CA 1.055 57.452 56.400 -0.005 0.000 0.801 22 E CB -0.205 29.492 29.700 -0.005 0.000 0.750 22 E HN 0.181 nan 8.360 nan 0.000 0.452 23 V N 1.348 121.257 119.914 -0.007 0.000 2.427 23 V HA -0.179 3.941 4.120 0.000 0.000 0.248 23 V C 2.352 178.443 176.094 -0.006 0.000 1.051 23 V CA 1.562 63.858 62.300 -0.006 0.000 1.048 23 V CB -0.405 31.413 31.823 -0.009 0.000 0.666 23 V HN 0.167 nan 8.190 nan 0.000 0.456 24 S N -0.281 115.415 115.700 -0.007 0.000 2.356 24 S HA -0.191 4.279 4.470 0.000 0.000 0.223 24 S C 1.926 176.523 174.600 -0.004 0.000 1.032 24 S CA 1.466 59.662 58.200 -0.006 0.000 1.005 24 S CB -0.264 62.932 63.200 -0.007 0.000 0.867 24 S HN 0.672 nan 8.310 nan 0.000 0.449 25 E N 1.618 121.815 120.200 -0.004 0.000 2.077 25 E HA -0.124 4.226 4.350 0.000 0.000 0.193 25 E C 2.435 179.034 176.600 -0.002 0.000 0.989 25 E CA 1.117 57.515 56.400 -0.003 0.000 0.800 25 E CB -0.382 29.317 29.700 -0.003 0.000 0.746 25 E HN 0.505 nan 8.360 nan 0.000 0.452 26 A N 1.639 124.458 122.820 -0.002 0.000 1.883 26 A HA -0.195 4.125 4.320 0.000 0.000 0.217 26 A C 2.281 179.865 177.584 -0.001 0.000 1.186 26 A CA 1.333 53.369 52.037 -0.001 0.000 0.624 26 A CB -0.718 18.282 19.000 -0.001 0.000 0.822 26 A HN 0.143 nan 8.150 nan 0.000 0.444 27 I N -1.015 119.554 120.570 -0.001 0.000 2.202 27 I HA -0.210 3.960 4.170 0.000 0.000 0.242 27 I C 2.843 178.959 176.117 -0.001 0.000 1.091 27 I CA 1.452 62.751 61.300 -0.001 0.000 1.368 27 I CB -0.319 37.680 38.000 -0.002 0.000 1.058 27 I HN 0.402 nan 8.210 nan 0.000 0.410 28 S N 0.727 116.426 115.700 -0.001 0.000 2.353 28 S HA -0.209 4.261 4.470 0.000 0.000 0.222 28 S C 2.229 176.828 174.600 -0.001 0.000 1.035 28 S CA 1.538 59.737 58.200 -0.001 0.000 1.025 28 S CB -0.163 63.036 63.200 -0.002 0.000 0.902 28 S HN 0.297 nan 8.310 nan 0.000 0.440 29 R N 0.422 120.921 120.500 -0.001 0.000 2.073 29 R HA 0.001 4.342 4.340 0.000 0.000 0.234 29 R C 2.741 179.042 176.300 0.000 0.000 1.134 29 R CA 1.667 57.766 56.100 -0.000 0.000 0.952 29 R CB -0.687 29.613 30.300 -0.000 0.000 0.850 29 R HN 0.357 nan 8.270 nan 0.000 0.433 30 S N 1.092 116.792 115.700 0.000 0.000 2.370 30 S HA -0.072 4.398 4.470 0.000 0.000 0.226 30 S C 1.809 176.410 174.600 0.001 0.000 1.033 30 S CA 1.115 59.315 58.200 0.001 0.000 1.011 30 S CB -0.043 63.158 63.200 0.001 0.000 0.852 30 S HN 0.246 nan 8.310 nan 0.000 0.457 31 L N 0.655 121.878 121.223 0.001 0.000 2.616 31 L HA 0.223 4.563 4.340 0.000 0.000 0.229 31 L C 0.002 176.873 176.870 0.000 0.000 1.110 31 L CA -0.013 54.828 54.840 0.001 0.000 0.884 31 L CB -0.099 41.961 42.059 0.001 0.000 1.115 31 L HN 0.130 nan 8.230 nan 0.000 0.481 32 D N 1.575 121.975 120.400 0.000 0.000 2.746 32 D HA -0.149 4.491 4.640 0.000 0.000 0.241 32 D C -0.178 176.122 176.300 -0.000 0.000 1.140 32 D CA 0.824 54.824 54.000 0.000 0.000 0.707 32 D CB -0.383 40.417 40.800 0.000 0.000 1.034 32 D HN 0.368 nan 8.370 nan 0.000 0.423 33 A N 1.245 124.065 122.820 -0.000 0.000 2.374 33 A HA 0.780 5.100 4.320 0.000 0.000 0.317 33 A C -2.466 175.117 177.584 -0.001 0.000 1.094 33 A CA -1.222 50.814 52.037 -0.001 0.000 0.765 33 A CB 1.621 20.620 19.000 -0.001 0.000 1.268 33 A HN 0.095 nan 8.150 nan 0.000 0.438 34 P HA 0.020 nan 4.420 nan 0.000 0.267 34 P C 0.832 178.130 177.300 -0.002 0.000 1.209 34 P CA -0.147 62.952 63.100 -0.002 0.000 0.763 34 P CB 0.659 32.358 31.700 -0.002 0.000 0.816 35 L N 4.739 125.961 121.223 -0.002 0.000 2.189 35 L HA -0.191 4.149 4.340 0.000 0.000 0.214 35 L C 2.112 178.980 176.870 -0.004 0.000 1.097 35 L CA 2.747 57.585 54.840 -0.003 0.000 0.764 35 L CB -1.515 40.542 42.059 -0.003 0.000 0.900 35 L HN 0.481 nan 8.230 nan 0.000 0.436 36 T N -4.287 110.265 114.554 -0.003 0.000 3.072 36 T HA -0.051 4.299 4.350 0.000 0.000 0.266 36 T C 1.643 176.341 174.700 -0.004 0.000 1.127 36 T CA 0.859 62.957 62.100 -0.004 0.000 1.107 36 T CB -0.675 68.191 68.868 -0.003 0.000 0.910 36 T HN 0.546 nan 8.240 nan 0.000 0.513 37 S N 0.203 115.901 115.700 -0.003 0.000 2.556 37 S HA 0.295 4.765 4.470 0.000 0.000 0.216 37 S C 0.465 175.062 174.600 -0.004 0.000 0.970 37 S CA -0.592 57.606 58.200 -0.003 0.000 0.912 37 S CB -0.256 62.943 63.200 -0.002 0.000 0.790 37 S HN 0.330 nan 8.310 nan 0.000 0.504 38 V N 2.852 122.764 119.914 -0.004 0.000 2.432 38 V HA 0.401 4.521 4.120 0.000 0.000 0.271 38 V C 0.238 176.327 176.094 -0.007 0.000 1.046 38 V CA -0.412 61.885 62.300 -0.005 0.000 0.945 38 V CB 0.448 32.267 31.823 -0.005 0.000 0.992 38 V HN 0.347 nan 8.190 nan 0.000 0.471 39 R N 3.341 123.836 120.500 -0.008 0.000 2.514 39 R HA 0.775 5.115 4.340 0.000 0.000 0.301 39 R C -1.321 174.970 176.300 -0.014 0.000 0.962 39 R CA -0.577 55.517 56.100 -0.011 0.000 0.882 39 R CB 2.245 32.539 30.300 -0.010 0.000 1.143 39 R HN 0.528 nan 8.270 nan 0.000 0.452 40 V N 5.126 125.029 119.914 -0.018 0.000 2.531 40 V HA 0.465 4.585 4.120 0.000 0.000 0.301 40 V C -0.426 175.649 176.094 -0.033 0.000 1.034 40 V CA -0.663 61.623 62.300 -0.024 0.000 0.865 40 V CB 1.987 33.797 31.823 -0.022 0.000 0.995 40 V HN 0.628 nan 8.190 nan 0.000 0.424 41 I N 5.628 126.172 120.570 -0.044 0.000 2.406 41 I HA 0.509 4.679 4.170 0.000 0.000 0.290 41 I C -0.611 175.453 176.117 -0.089 0.000 0.999 41 I CA -0.427 60.837 61.300 -0.061 0.000 1.124 41 I CB 1.908 39.869 38.000 -0.065 0.000 1.289 41 I HN 0.412 nan 8.210 nan 0.000 0.441 42 I N 5.498 126.013 120.570 -0.091 0.000 2.339 42 I HA 0.272 4.442 4.170 0.000 0.000 0.290 42 I C -0.257 175.770 176.117 -0.150 0.000 0.994 42 I CA -0.121 61.112 61.300 -0.112 0.000 1.191 42 I CB 1.610 39.565 38.000 -0.076 0.000 1.343 42 I HN 0.513 nan 8.210 nan 0.000 0.458 43 T N 5.647 120.050 114.554 -0.251 0.000 2.772 43 T HA 0.279 4.629 4.350 0.000 0.000 0.288 43 T C -0.269 174.322 174.700 -0.181 0.000 0.994 43 T CA -0.632 61.301 62.100 -0.280 0.000 0.951 43 T CB 0.899 69.412 68.868 -0.592 0.000 0.933 43 T HN 0.453 nan 8.240 nan 0.000 0.447 44 E N 3.418 123.570 120.200 -0.081 0.000 2.227 44 E HA 0.358 4.708 4.350 0.000 0.000 0.282 44 E C -0.301 176.308 176.600 0.014 0.000 1.015 44 E CA -0.372 56.005 56.400 -0.037 0.000 0.823 44 E CB 1.004 30.688 29.700 -0.027 0.000 1.081 44 E HN 0.544 nan 8.360 nan 0.000 0.396 45 M N 1.953 121.562 119.600 0.014 0.000 2.300 45 M HA 0.434 4.914 4.480 0.000 0.000 0.348 45 M C -0.079 176.245 176.300 0.041 0.000 1.151 45 M CA -0.793 54.545 55.300 0.063 0.000 1.046 45 M CB 1.677 34.291 32.600 0.023 0.000 1.647 45 M HN 0.399 nan 8.290 nan 0.000 0.451 46 A N 2.330 125.177 122.820 0.045 0.000 2.425 46 A HA 0.211 4.531 4.320 0.000 0.000 0.249 46 A C 0.891 178.458 177.584 -0.027 0.000 1.084 46 A CA -0.331 51.663 52.037 -0.070 0.000 0.781 46 A CB 0.282 19.097 19.000 -0.308 0.000 1.019 46 A HN 1.018 nan 8.150 nan 0.000 0.490 47 K N 1.825 122.213 120.400 -0.020 0.000 2.211 47 K HA -0.139 4.181 4.320 0.000 0.000 0.204 47 K C 1.663 178.284 176.600 0.036 0.000 1.047 47 K CA 1.672 57.981 56.287 0.037 0.000 0.935 47 K CB -0.060 32.452 32.500 0.019 0.000 0.728 47 K HN 0.817 nan 8.250 nan 0.000 0.452 48 G N -1.582 107.182 108.800 -0.060 0.000 3.088 48 G HA2 -0.097 3.863 3.960 0.000 0.000 0.212 48 G HA3 -0.097 3.863 3.960 0.000 0.000 0.212 48 G C 0.415 175.377 174.900 0.103 0.000 1.173 48 G CA 0.076 45.158 45.100 -0.030 0.000 0.779 48 G HN 0.433 nan 8.290 nan 0.000 0.540 49 H N -1.867 117.262 119.070 0.100 0.000 2.784 49 H HA 0.310 4.866 4.556 0.000 0.000 0.273 49 H C -0.908 174.540 175.328 0.199 0.000 1.112 49 H CA -0.663 55.452 56.048 0.111 0.000 1.162 49 H CB 0.873 30.689 29.762 0.091 0.000 1.586 49 H HN 0.224 nan 8.280 nan 0.000 0.548 50 F N 1.319 121.335 119.950 0.110 0.000 2.529 50 F HA 0.592 5.119 4.527 -0.000 0.000 0.320 50 F C -0.219 175.602 175.800 0.034 0.000 1.118 50 F CA -0.893 57.141 58.000 0.057 0.000 0.915 50 F CB 1.714 40.743 39.000 0.047 0.000 1.161 50 F HN -0.074 nan 8.300 nan 0.000 0.445 51 G N 5.780 114.277 108.800 -0.506 0.000 2.542 51 G HA2 0.673 4.633 3.960 0.000 0.000 0.311 51 G HA3 0.673 4.633 3.960 0.000 0.000 0.311 51 G C -1.969 172.536 174.900 -0.657 0.000 1.298 51 G CA -0.696 44.138 45.100 -0.443 0.000 0.973 51 G HN 0.534 nan 8.290 nan 0.000 0.487 52 I N 0.902 121.205 120.570 -0.444 0.000 2.466 52 I HA 0.548 4.718 4.170 0.000 0.000 0.289 52 I C 0.948 176.958 176.117 -0.179 0.000 1.026 52 I CA -0.067 61.031 61.300 -0.337 0.000 1.078 52 I CB 2.167 40.006 38.000 -0.269 0.000 1.249 52 I HN 0.932 nan 8.210 nan 0.000 0.429 53 G N 3.998 112.718 108.800 -0.132 0.000 2.225 53 G HA2 -0.026 3.934 3.960 0.000 0.000 0.267 53 G HA3 -0.026 3.934 3.960 0.000 0.000 0.267 53 G C 1.063 175.917 174.900 -0.076 0.000 1.024 53 G CA 0.613 45.663 45.100 -0.084 0.000 0.784 53 G HN 1.761 nan 8.290 nan 0.000 0.507 54 G N -1.631 107.115 108.800 -0.091 0.000 2.225 54 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 54 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 54 G C 0.147 175.006 174.900 -0.067 0.000 0.988 54 G CA 1.026 46.085 45.100 -0.069 0.000 0.625 54 G HN 1.020 nan 8.290 nan 0.000 0.527 55 E N 0.055 120.207 120.200 -0.081 0.000 2.214 55 E HA 0.649 4.999 4.350 0.000 0.000 0.274 55 E C 0.675 177.226 176.600 -0.082 0.000 0.977 55 E CA -0.831 55.530 56.400 -0.065 0.000 0.827 55 E CB 1.340 31.009 29.700 -0.052 0.000 1.130 55 E HN 0.288 nan 8.360 nan 0.000 0.394 56 L N 1.832 123.027 121.223 -0.046 0.000 2.461 56 L HA 0.077 4.417 4.340 0.000 0.000 0.272 56 L C 1.331 178.188 176.870 -0.021 0.000 1.197 56 L CA -0.086 54.738 54.840 -0.027 0.000 0.836 56 L CB 0.540 42.601 42.059 0.004 0.000 1.105 56 L HN 0.762 nan 8.230 nan 0.000 0.477 57 A N 1.354 124.182 122.820 0.013 0.000 2.015 57 A HA -0.130 4.190 4.320 0.000 0.000 0.219 57 A C 2.244 179.859 177.584 0.052 0.000 1.163 57 A CA 1.517 53.591 52.037 0.062 0.000 0.646 57 A CB -0.499 18.632 19.000 0.219 0.000 0.806 57 A HN 0.883 nan 8.150 nan 0.000 0.448 58 S N -0.182 115.542 115.700 0.039 0.000 2.447 58 S HA -0.074 4.396 4.470 0.000 0.000 0.233 58 S C 1.592 176.200 174.600 0.013 0.000 1.006 58 S CA 1.288 59.502 58.200 0.023 0.000 0.957 58 S CB -0.216 62.991 63.200 0.011 0.000 0.773 58 S HN 0.619 nan 8.310 nan 0.000 0.507 59 K N 0.031 120.436 120.400 0.008 0.000 2.400 59 K HA 0.309 4.629 4.320 0.000 0.000 0.194 59 K C 0.877 177.478 176.600 0.002 0.000 1.033 59 K CA 0.356 56.644 56.287 0.002 0.000 1.021 59 K CB 0.387 32.885 32.500 -0.004 0.000 0.808 59 K HN 0.253 nan 8.250 nan 0.000 0.505 60 V N 0.652 120.570 119.914 0.005 0.000 3.382 60 V HA 0.177 4.297 4.120 0.000 0.000 0.296 60 V C -0.564 175.540 176.094 0.018 0.000 1.529 60 V CA -0.124 62.179 62.300 0.005 0.000 1.048 60 V CB 0.316 32.133 31.823 -0.011 0.000 0.878 60 V HN 0.098 nan 8.190 nan 0.000 0.442 61 R N -0.035 120.482 120.500 0.028 0.000 2.764 61 R HA 0.492 4.832 4.340 0.000 0.000 0.270 61 R C -0.283 176.035 176.300 0.031 0.000 1.014 61 R CA -0.770 55.352 56.100 0.038 0.000 0.904 61 R CB 1.991 32.331 30.300 0.066 0.000 1.236 61 R HN 0.145 nan 8.270 nan 0.000 0.466 62 R N 0.000 120.517 120.500 0.028 0.000 0.000 62 R HA 0.000 4.340 4.340 0.000 0.000 0.000 62 R CA 0.000 56.112 56.100 0.020 0.000 0.000 62 R CB 0.000 30.310 30.300 0.016 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000