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 4ota_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 I N 1.181 121.748 120.570 -0.005 0.000 2.439 2 I HA 0.695 4.865 4.170 0.000 0.000 0.285 2 I C -0.199 175.912 176.117 -0.009 0.000 1.021 2 I CA -0.596 60.698 61.300 -0.008 0.000 1.091 2 I CB 1.975 39.971 38.000 -0.007 0.000 1.242 2 I HN 0.551 nan 8.210 nan 0.000 0.439 3 A N 5.956 128.767 122.820 -0.015 0.000 2.330 3 A HA 0.700 5.020 4.320 0.000 0.000 0.327 3 A C -0.751 176.812 177.584 -0.034 0.000 1.155 3 A CA -0.501 51.525 52.037 -0.018 0.000 0.803 3 A CB 1.530 20.520 19.000 -0.017 0.000 1.208 3 A HN 0.716 nan 8.150 nan 0.000 0.477 4 Q N 2.245 122.021 119.800 -0.040 0.000 2.327 4 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 4 Q C -1.833 174.102 176.000 -0.108 0.000 1.022 4 Q CA -0.367 55.382 55.803 -0.090 0.000 0.773 4 Q CB 1.013 29.697 28.738 -0.090 0.000 1.251 4 Q HN 0.686 nan 8.270 nan 0.000 0.457 5 I N 3.273 123.754 120.570 -0.149 0.000 2.378 5 I HA 0.298 4.468 4.170 0.000 0.000 0.291 5 I C -0.762 175.227 176.117 -0.214 0.000 0.992 5 I CA -0.762 60.468 61.300 -0.117 0.000 1.154 5 I CB 1.490 39.449 38.000 -0.069 0.000 1.315 5 I HN 0.650 nan 8.210 nan 0.000 0.448 6 H N 6.572 125.597 119.070 -0.075 0.000 2.556 6 H HA 0.603 5.159 4.556 0.000 0.000 0.310 6 H C -0.408 174.823 175.328 -0.161 0.000 1.057 6 H CA -0.394 55.586 56.048 -0.113 0.000 1.264 6 H CB 0.872 30.553 29.762 -0.135 0.000 1.404 6 H HN 0.474 nan 8.280 nan 0.000 0.462 7 I N 0.142 120.680 120.570 -0.054 0.000 2.892 7 I HA 0.426 4.596 4.170 0.000 0.000 0.306 7 I C -0.865 175.195 176.117 -0.095 0.000 1.078 7 I CA -1.272 59.974 61.300 -0.091 0.000 1.032 7 I CB 1.997 39.960 38.000 -0.061 0.000 1.229 7 I HN 0.323 nan 8.210 nan 0.000 0.435 8 L N 3.161 124.324 121.223 -0.101 0.000 2.426 8 L HA 0.205 4.545 4.340 0.000 0.000 0.271 8 L C 0.864 177.717 176.870 -0.027 0.000 1.169 8 L CA -0.148 54.657 54.840 -0.058 0.000 0.836 8 L CB 0.751 42.796 42.059 -0.023 0.000 1.112 8 L HN 0.783 nan 8.230 nan 0.000 0.465 9 E N 2.067 122.258 120.200 -0.015 0.000 2.422 9 E HA 0.224 4.574 4.350 0.000 0.000 0.260 9 E C 0.623 177.217 176.600 -0.009 0.000 1.108 9 E CA 0.324 56.717 56.400 -0.012 0.000 0.943 9 E CB 0.768 30.460 29.700 -0.012 0.000 0.961 9 E HN 0.799 nan 8.360 nan 0.000 0.443 10 G N 1.824 110.618 108.800 -0.009 0.000 2.421 10 G HA2 -0.166 3.794 3.960 0.000 0.000 0.188 10 G HA3 -0.166 3.794 3.960 0.000 0.000 0.188 10 G C 0.069 174.965 174.900 -0.007 0.000 1.001 10 G CA -0.299 44.797 45.100 -0.006 0.000 0.693 10 G HN 0.459 nan 8.290 nan 0.000 0.479 11 R N 1.724 122.218 120.500 -0.010 0.000 2.531 11 R HA 0.663 5.003 4.340 0.000 0.000 0.273 11 R C 1.114 177.408 176.300 -0.009 0.000 1.070 11 R CA 0.442 56.536 56.100 -0.010 0.000 1.112 11 R CB 1.036 31.329 30.300 -0.013 0.000 1.049 11 R HN 0.488 nan 8.270 nan 0.000 0.508 12 S N 0.023 115.718 115.700 -0.008 0.000 2.645 12 S HA 0.127 4.597 4.470 0.000 0.000 0.266 12 S C 0.274 174.869 174.600 -0.009 0.000 1.258 12 S CA -0.604 57.591 58.200 -0.008 0.000 0.990 12 S CB 0.859 64.056 63.200 -0.006 0.000 0.967 12 S HN 0.492 nan 8.310 nan 0.000 0.556 13 D N 0.790 121.185 120.400 -0.009 0.000 2.178 13 D HA -0.028 4.612 4.640 0.000 0.000 0.201 13 D C 1.780 178.074 176.300 -0.009 0.000 0.980 13 D CA 1.318 55.313 54.000 -0.010 0.000 0.842 13 D CB -0.313 40.482 40.800 -0.008 0.000 0.948 13 D HN 0.688 nan 8.370 nan 0.000 0.472 14 E N 0.560 120.755 120.200 -0.008 0.000 2.031 14 E HA -0.146 4.204 4.350 0.000 0.000 0.193 14 E C 2.155 178.750 176.600 -0.008 0.000 0.994 14 E CA 0.908 57.304 56.400 -0.007 0.000 0.800 14 E CB -0.171 29.525 29.700 -0.006 0.000 0.752 14 E HN 0.364 nan 8.360 nan 0.000 0.447 15 Q N 0.371 120.165 119.800 -0.009 0.000 2.096 15 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 15 Q C 2.013 178.006 176.000 -0.012 0.000 0.982 15 Q CA 1.327 57.124 55.803 -0.009 0.000 0.850 15 Q CB -0.132 28.601 28.738 -0.009 0.000 0.901 15 Q HN 0.201 nan 8.270 nan 0.000 0.422 16 K N 0.528 120.919 120.400 -0.014 0.000 2.155 16 K HA -0.124 4.197 4.320 0.000 0.000 0.203 16 K C 1.925 178.515 176.600 -0.017 0.000 1.052 16 K CA 0.711 56.988 56.287 -0.018 0.000 0.948 16 K CB 0.004 32.492 32.500 -0.020 0.000 0.728 16 K HN 0.235 nan 8.250 nan 0.000 0.448 17 E N 0.441 120.633 120.200 -0.014 0.000 2.106 17 E HA -0.126 4.224 4.350 0.000 0.000 0.192 17 E C 1.574 178.167 176.600 -0.012 0.000 0.984 17 E CA 1.141 57.533 56.400 -0.012 0.000 0.806 17 E CB 0.202 29.896 29.700 -0.010 0.000 0.750 17 E HN 0.215 nan 8.360 nan 0.000 0.458 18 T N 1.375 115.923 114.554 -0.011 0.000 2.812 18 T HA -0.124 4.226 4.350 0.000 0.000 0.264 18 T C 1.798 176.492 174.700 -0.011 0.000 1.042 18 T CA 0.684 62.778 62.100 -0.009 0.000 1.140 18 T CB -0.168 68.696 68.868 -0.008 0.000 0.870 18 T HN 0.091 nan 8.240 nan 0.000 0.445 19 L N 1.238 122.453 121.223 -0.013 0.000 2.012 19 L HA 0.011 4.351 4.340 0.000 0.000 0.210 19 L C 2.127 178.987 176.870 -0.016 0.000 1.073 19 L CA 1.614 56.445 54.840 -0.015 0.000 0.748 19 L CB -0.610 41.437 42.059 -0.019 0.000 0.891 19 L HN 0.255 nan 8.230 nan 0.000 0.431 20 I N -0.881 119.679 120.570 -0.018 0.000 2.286 20 I HA -0.290 3.880 4.170 0.000 0.000 0.248 20 I C 2.777 178.885 176.117 -0.014 0.000 1.115 20 I CA 1.323 62.612 61.300 -0.018 0.000 1.392 20 I CB -0.351 37.638 38.000 -0.019 0.000 1.065 20 I HN 0.330 nan 8.210 nan 0.000 0.418 21 R N 0.629 121.122 120.500 -0.012 0.000 2.062 21 R HA -0.123 4.217 4.340 0.000 0.000 0.226 21 R C 2.208 178.503 176.300 -0.008 0.000 1.125 21 R CA 1.107 57.202 56.100 -0.009 0.000 0.966 21 R CB -0.011 30.284 30.300 -0.008 0.000 0.861 21 R HN 0.260 nan 8.270 nan 0.000 0.433 22 E N 0.324 120.519 120.200 -0.008 0.000 2.058 22 E HA -0.161 4.189 4.350 0.000 0.000 0.194 22 E C 2.059 178.655 176.600 -0.007 0.000 0.997 22 E CA 1.191 57.587 56.400 -0.007 0.000 0.801 22 E CB -0.299 29.397 29.700 -0.006 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.450 23 V N 1.171 121.080 119.914 -0.009 0.000 2.427 23 V HA -0.186 3.934 4.120 0.000 0.000 0.248 23 V C 2.401 178.490 176.094 -0.008 0.000 1.051 23 V CA 1.613 63.908 62.300 -0.009 0.000 1.048 23 V CB -0.348 31.468 31.823 -0.012 0.000 0.666 23 V HN 0.181 nan 8.190 nan 0.000 0.456 24 S N -0.639 115.056 115.700 -0.009 0.000 2.399 24 S HA -0.167 4.303 4.470 0.000 0.000 0.231 24 S C 1.905 176.501 174.600 -0.006 0.000 1.022 24 S CA 1.247 59.441 58.200 -0.009 0.000 0.983 24 S CB -0.187 63.008 63.200 -0.009 0.000 0.803 24 S HN 0.662 nan 8.310 nan 0.000 0.480 25 E N 1.464 121.661 120.200 -0.006 0.000 2.046 25 E HA -0.036 4.314 4.350 0.000 0.000 0.190 25 E C 2.452 179.050 176.600 -0.003 0.000 0.982 25 E CA 1.003 57.401 56.400 -0.004 0.000 0.800 25 E CB -0.404 29.293 29.700 -0.004 0.000 0.756 25 E HN 0.487 nan 8.360 nan 0.000 0.449 26 A N 1.755 124.573 122.820 -0.003 0.000 1.917 26 A HA -0.191 4.129 4.320 0.000 0.000 0.219 26 A C 2.289 179.871 177.584 -0.002 0.000 1.182 26 A CA 1.281 53.317 52.037 -0.002 0.000 0.633 26 A CB -0.731 18.268 19.000 -0.002 0.000 0.819 26 A HN 0.141 nan 8.150 nan 0.000 0.448 27 I N -0.798 119.771 120.570 -0.003 0.000 2.202 27 I HA -0.211 3.959 4.170 0.000 0.000 0.242 27 I C 2.887 179.002 176.117 -0.002 0.000 1.091 27 I CA 1.536 62.835 61.300 -0.003 0.000 1.368 27 I CB -0.291 37.707 38.000 -0.004 0.000 1.058 27 I HN 0.459 nan 8.210 nan 0.000 0.410 28 S N 0.667 116.365 115.700 -0.003 0.000 2.368 28 S HA -0.235 4.235 4.470 0.000 0.000 0.225 28 S C 2.231 176.829 174.600 -0.002 0.000 1.030 28 S CA 1.457 59.655 58.200 -0.003 0.000 0.999 28 S CB -0.215 62.983 63.200 -0.003 0.000 0.844 28 S HN 0.281 nan 8.310 nan 0.000 0.459 29 R N 0.278 120.777 120.500 -0.002 0.000 2.070 29 R HA -0.008 4.332 4.340 0.000 0.000 0.232 29 R C 2.689 178.988 176.300 -0.001 0.000 1.138 29 R CA 1.837 57.937 56.100 -0.001 0.000 0.936 29 R CB -0.560 29.739 30.300 -0.001 0.000 0.839 29 R HN 0.437 nan 8.270 nan 0.000 0.429 30 S N 0.614 116.314 115.700 -0.000 0.000 2.383 30 S HA -0.100 4.370 4.470 0.000 0.000 0.229 30 S C 1.638 176.238 174.600 0.000 0.000 1.030 30 S CA 1.098 59.298 58.200 0.000 0.000 1.002 30 S CB -0.056 63.145 63.200 0.001 0.000 0.829 30 S HN 0.297 nan 8.310 nan 0.000 0.467 31 L N 0.711 121.934 121.223 -0.000 0.000 2.640 31 L HA 0.226 4.566 4.340 0.000 0.000 0.230 31 L C 0.182 177.051 176.870 -0.000 0.000 1.123 31 L CA 0.042 54.882 54.840 0.000 0.000 0.900 31 L CB -0.219 41.840 42.059 -0.000 0.000 1.146 31 L HN 0.158 nan 8.230 nan 0.000 0.484 32 D N 1.422 121.822 120.400 -0.000 0.000 2.723 32 D HA -0.153 4.487 4.640 0.000 0.000 0.236 32 D C 0.165 176.465 176.300 -0.001 0.000 1.138 32 D CA 0.775 54.774 54.000 -0.001 0.000 0.676 32 D CB -0.144 40.656 40.800 -0.000 0.000 1.069 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.894 123.713 122.820 -0.001 0.000 2.325 33 A HA 0.695 5.015 4.320 0.000 0.000 0.333 33 A C -2.273 175.310 177.584 -0.002 0.000 1.155 33 A CA -1.116 50.920 52.037 -0.001 0.000 0.814 33 A CB 1.239 20.238 19.000 -0.002 0.000 1.206 33 A HN 0.004 nan 8.150 nan 0.000 0.482 34 P HA 0.016 nan 4.420 nan 0.000 0.267 34 P C 0.849 178.147 177.300 -0.003 0.000 1.209 34 P CA -0.242 62.857 63.100 -0.002 0.000 0.763 34 P CB 0.658 32.356 31.700 -0.002 0.000 0.816 35 L N 4.861 126.082 121.223 -0.003 0.000 2.089 35 L HA -0.207 4.133 4.340 0.000 0.000 0.213 35 L C 2.293 179.160 176.870 -0.005 0.000 1.079 35 L CA 2.906 57.743 54.840 -0.004 0.000 0.758 35 L CB -1.802 40.255 42.059 -0.004 0.000 0.891 35 L HN 0.521 nan 8.230 nan 0.000 0.433 36 T N -3.992 110.559 114.554 -0.004 0.000 3.051 36 T HA -0.100 4.250 4.350 0.000 0.000 0.269 36 T C 1.752 176.450 174.700 -0.005 0.000 1.127 36 T CA 1.071 63.168 62.100 -0.004 0.000 1.107 36 T CB -0.733 68.133 68.868 -0.004 0.000 0.898 36 T HN 0.565 nan 8.240 nan 0.000 0.517 37 S N 0.103 115.800 115.700 -0.004 0.000 2.524 37 S HA 0.255 4.725 4.470 0.000 0.000 0.216 37 S C 0.569 175.166 174.600 -0.005 0.000 0.987 37 S CA -0.514 57.684 58.200 -0.004 0.000 0.909 37 S CB -0.340 62.858 63.200 -0.003 0.000 0.781 37 S HN 0.346 nan 8.310 nan 0.000 0.521 38 V N 2.519 122.430 119.914 -0.006 0.000 2.555 38 V HA 0.484 4.604 4.120 0.000 0.000 0.286 38 V C 0.180 176.268 176.094 -0.009 0.000 1.044 38 V CA -0.287 62.009 62.300 -0.007 0.000 1.026 38 V CB 0.555 32.374 31.823 -0.007 0.000 0.981 38 V HN 0.278 nan 8.190 nan 0.000 0.480 39 R N 3.020 123.514 120.500 -0.011 0.000 2.480 39 R HA 0.733 5.073 4.340 0.000 0.000 0.306 39 R C -1.337 174.952 176.300 -0.018 0.000 0.958 39 R CA -0.328 55.763 56.100 -0.014 0.000 0.861 39 R CB 2.049 32.341 30.300 -0.013 0.000 1.171 39 R HN 0.555 nan 8.270 nan 0.000 0.445 40 V N 5.272 125.172 119.914 -0.022 0.000 2.604 40 V HA 0.561 4.681 4.120 0.000 0.000 0.305 40 V C -0.326 175.745 176.094 -0.038 0.000 1.043 40 V CA -0.711 61.571 62.300 -0.030 0.000 0.888 40 V CB 2.058 33.864 31.823 -0.028 0.000 0.995 40 V HN 0.633 nan 8.190 nan 0.000 0.429 41 I N 5.252 125.790 120.570 -0.053 0.000 2.418 41 I HA 0.499 4.669 4.170 0.000 0.000 0.287 41 I C -0.662 175.396 176.117 -0.099 0.000 1.008 41 I CA -0.351 60.908 61.300 -0.068 0.000 1.104 41 I CB 1.911 39.867 38.000 -0.073 0.000 1.264 41 I HN 0.418 nan 8.210 nan 0.000 0.438 42 I N 5.282 125.798 120.570 -0.090 0.000 2.359 42 I HA 0.351 4.521 4.170 0.000 0.000 0.294 42 I C -0.251 175.789 176.117 -0.128 0.000 0.987 42 I CA -0.157 61.078 61.300 -0.108 0.000 1.225 42 I CB 1.787 39.744 38.000 -0.071 0.000 1.366 42 I HN 0.485 nan 8.210 nan 0.000 0.466 43 T N 5.308 119.747 114.554 -0.190 0.000 2.864 43 T HA 0.275 4.625 4.350 0.000 0.000 0.299 43 T C -0.462 174.190 174.700 -0.080 0.000 1.011 43 T CA -0.673 61.326 62.100 -0.169 0.000 0.975 43 T CB 0.919 69.572 68.868 -0.359 0.000 0.962 43 T HN 0.467 nan 8.240 nan 0.000 0.448 44 E N 3.198 123.384 120.200 -0.023 0.000 2.301 44 E HA 0.460 4.810 4.350 0.000 0.000 0.275 44 E C -0.364 176.263 176.600 0.045 0.000 1.030 44 E CA -0.428 55.971 56.400 -0.002 0.000 0.852 44 E CB 1.131 30.827 29.700 -0.006 0.000 1.060 44 E HN 0.514 nan 8.360 nan 0.000 0.401 45 M N 1.700 121.320 119.600 0.034 0.000 2.364 45 M HA 0.441 4.921 4.480 0.000 0.000 0.334 45 M C -0.279 176.051 176.300 0.051 0.000 1.107 45 M CA -0.843 54.505 55.300 0.080 0.000 0.988 45 M CB 1.926 34.553 32.600 0.044 0.000 1.673 45 M HN 0.447 nan 8.290 nan 0.000 0.441 46 A N 2.538 125.378 122.820 0.034 0.000 2.445 46 A HA 0.243 4.563 4.320 0.000 0.000 0.242 46 A C 0.967 178.537 177.584 -0.024 0.000 1.075 46 A CA -0.385 51.590 52.037 -0.104 0.000 0.777 46 A CB 0.346 19.089 19.000 -0.430 0.000 1.013 46 A HN 0.980 nan 8.150 nan 0.000 0.493 47 K N 2.041 122.432 120.400 -0.015 0.000 2.218 47 K HA -0.157 4.163 4.320 0.000 0.000 0.205 47 K C 1.370 178.011 176.600 0.067 0.000 1.046 47 K CA 1.596 57.913 56.287 0.049 0.000 0.933 47 K CB -0.133 32.382 32.500 0.025 0.000 0.728 47 K HN 0.754 nan 8.250 nan 0.000 0.454 48 G N -0.175 108.624 108.800 -0.002 0.000 3.371 48 G HA2 -0.034 3.926 3.960 0.000 0.000 0.248 48 G HA3 -0.034 3.926 3.960 0.000 0.000 0.248 48 G C 0.432 175.451 174.900 0.199 0.000 1.161 48 G CA -0.232 44.896 45.100 0.046 0.000 0.796 48 G HN 0.430 nan 8.290 nan 0.000 0.539 49 H N -1.450 117.678 119.070 0.096 0.000 2.784 49 H HA 0.276 4.832 4.556 0.000 0.000 0.273 49 H C -0.910 174.530 175.328 0.188 0.000 1.112 49 H CA -0.561 55.549 56.048 0.103 0.000 1.162 49 H CB 0.945 30.758 29.762 0.084 0.000 1.586 49 H HN 0.232 nan 8.280 nan 0.000 0.548 50 F N 1.437 121.452 119.950 0.108 0.000 2.507 50 F HA 0.552 5.079 4.527 0.000 0.000 0.328 50 F C -0.224 175.593 175.800 0.029 0.000 1.136 50 F CA -0.896 57.133 58.000 0.048 0.000 0.930 50 F CB 1.369 40.393 39.000 0.041 0.000 1.166 50 F HN -0.082 nan 8.300 nan 0.000 0.436 51 G N 6.172 114.712 108.800 -0.434 0.000 2.448 51 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 51 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 51 G C -1.603 172.924 174.900 -0.623 0.000 1.203 51 G CA -0.721 44.127 45.100 -0.420 0.000 0.954 51 G HN 0.622 nan 8.290 nan 0.000 0.480 52 I N 1.324 121.632 120.570 -0.436 0.000 2.468 52 I HA 0.418 4.588 4.170 0.000 0.000 0.285 52 I C 0.877 176.889 176.117 -0.175 0.000 1.039 52 I CA -0.271 60.830 61.300 -0.331 0.000 1.074 52 I CB 1.984 39.807 38.000 -0.296 0.000 1.228 52 I HN 0.911 nan 8.210 nan 0.000 0.436 53 G N 4.122 112.846 108.800 -0.127 0.000 2.198 53 G HA2 -0.139 3.821 3.960 0.000 0.000 0.260 53 G HA3 -0.139 3.821 3.960 0.000 0.000 0.260 53 G C 0.948 175.803 174.900 -0.075 0.000 1.025 53 G CA 0.443 45.494 45.100 -0.081 0.000 0.769 53 G HN 1.550 nan 8.290 nan 0.000 0.507 54 G N -1.747 106.999 108.800 -0.089 0.000 2.159 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.256 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.256 54 G C -0.044 174.815 174.900 -0.069 0.000 0.977 54 G CA 1.039 46.097 45.100 -0.070 0.000 0.652 54 G HN 1.161 nan 8.290 nan 0.000 0.531 55 E N -0.624 119.522 120.200 -0.090 0.000 2.317 55 E HA 0.574 4.924 4.350 0.000 0.000 0.270 55 E C 0.460 177.001 176.600 -0.099 0.000 0.885 55 E CA -1.086 55.269 56.400 -0.075 0.000 0.760 55 E CB 1.670 31.336 29.700 -0.057 0.000 1.227 55 E HN 0.190 nan 8.360 nan 0.000 0.434 56 L N 2.007 123.194 121.223 -0.060 0.000 2.559 56 L HA -0.060 4.280 4.340 0.000 0.000 0.282 56 L C 1.443 178.282 176.870 -0.051 0.000 1.232 56 L CA 0.148 54.961 54.840 -0.044 0.000 0.885 56 L CB 0.258 42.316 42.059 -0.001 0.000 1.131 56 L HN 0.826 nan 8.230 nan 0.000 0.498 57 A N 2.304 125.100 122.820 -0.041 0.000 1.972 57 A HA -0.174 4.146 4.320 0.000 0.000 0.219 57 A C 2.366 179.978 177.584 0.046 0.000 1.169 57 A CA 1.693 53.739 52.037 0.014 0.000 0.635 57 A CB -0.507 18.616 19.000 0.205 0.000 0.810 57 A HN 0.929 nan 8.150 nan 0.000 0.446 58 S N 0.665 116.394 115.700 0.049 0.000 2.370 58 S HA -0.211 4.259 4.470 0.000 0.000 0.226 58 S C 1.552 176.163 174.600 0.018 0.000 1.033 58 S CA 1.602 59.824 58.200 0.035 0.000 1.011 58 S CB -0.476 62.740 63.200 0.028 0.000 0.852 58 S HN 0.656 nan 8.310 nan 0.000 0.457 59 K N 0.490 120.893 120.400 0.006 0.000 2.458 59 K HA 0.453 4.773 4.320 0.000 0.000 0.194 59 K C 0.043 176.640 176.600 -0.004 0.000 1.024 59 K CA -0.054 56.233 56.287 -0.001 0.000 1.108 59 K CB 0.274 32.770 32.500 -0.006 0.000 0.846 59 K HN 0.281 nan 8.250 nan 0.000 0.518 60 V N 0.000 119.912 119.914 -0.003 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 60 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556