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_C 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 1.232 121.799 120.570 -0.005 0.000 2.439 2 I HA 0.694 4.964 4.170 0.167 0.000 0.285 2 I C -0.161 175.951 176.117 -0.009 0.000 1.021 2 I CA -0.597 60.698 61.300 -0.008 0.000 1.091 2 I CB 1.981 39.977 38.000 -0.007 0.000 1.242 2 I HN 0.551 nan 8.210 nan 0.000 0.439 3 A N 5.958 128.769 122.820 -0.014 0.000 2.330 3 A HA 0.691 5.111 4.320 0.167 0.000 0.327 3 A C -0.726 176.839 177.584 -0.031 0.000 1.155 3 A CA -0.497 51.531 52.037 -0.016 0.000 0.803 3 A CB 1.479 20.470 19.000 -0.015 0.000 1.208 3 A HN 0.717 nan 8.150 nan 0.000 0.477 4 Q N 2.293 122.072 119.800 -0.034 0.000 2.327 4 Q HA 0.638 5.078 4.340 0.167 0.000 0.270 4 Q C -1.813 174.132 176.000 -0.091 0.000 1.022 4 Q CA -0.363 55.392 55.803 -0.080 0.000 0.773 4 Q CB 0.993 29.684 28.738 -0.079 0.000 1.251 4 Q HN 0.688 nan 8.270 nan 0.000 0.457 5 I N 3.301 123.790 120.570 -0.134 0.000 2.378 5 I HA 0.297 4.567 4.170 0.167 0.000 0.291 5 I C -0.763 175.237 176.117 -0.195 0.000 0.992 5 I CA -0.771 60.467 61.300 -0.103 0.000 1.154 5 I CB 1.478 39.441 38.000 -0.063 0.000 1.315 5 I HN 0.650 nan 8.210 nan 0.000 0.448 6 H N 6.574 125.597 119.070 -0.078 0.000 2.556 6 H HA 0.603 5.254 4.556 0.159 0.000 0.310 6 H C -0.383 174.847 175.328 -0.164 0.000 1.057 6 H CA -0.375 55.602 56.048 -0.117 0.000 1.264 6 H CB 0.882 30.559 29.762 -0.141 0.000 1.404 6 H HN 0.476 nan 8.280 nan 0.000 0.462 7 I N 0.128 120.664 120.570 -0.056 0.000 2.892 7 I HA 0.432 4.702 4.170 0.167 0.000 0.306 7 I C -0.870 175.190 176.117 -0.095 0.000 1.078 7 I CA -1.290 59.955 61.300 -0.092 0.000 1.032 7 I CB 1.984 39.948 38.000 -0.060 0.000 1.229 7 I HN 0.317 nan 8.210 nan 0.000 0.435 8 L N 2.936 124.100 121.223 -0.097 0.000 2.417 8 L HA 0.224 4.663 4.340 0.167 0.000 0.268 8 L C 0.839 177.696 176.870 -0.023 0.000 1.158 8 L CA -0.195 54.614 54.840 -0.052 0.000 0.819 8 L CB 0.795 42.846 42.059 -0.013 0.000 1.112 8 L HN 0.778 nan 8.230 nan 0.000 0.458 9 E N 1.948 122.142 120.200 -0.009 0.000 2.422 9 E HA 0.226 4.676 4.350 0.167 0.000 0.260 9 E C 0.616 177.213 176.600 -0.006 0.000 1.108 9 E CA 0.301 56.696 56.400 -0.008 0.000 0.943 9 E CB 0.756 30.452 29.700 -0.008 0.000 0.961 9 E HN 0.795 nan 8.360 nan 0.000 0.443 10 G N 1.634 110.430 108.800 -0.007 0.000 2.318 10 G HA2 -0.165 3.895 3.960 0.167 0.000 0.172 10 G HA3 -0.165 3.895 3.960 0.167 0.000 0.172 10 G C 0.045 174.942 174.900 -0.005 0.000 1.002 10 G CA -0.261 44.836 45.100 -0.004 0.000 0.697 10 G HN 0.458 nan 8.290 nan 0.000 0.483 11 R N 1.589 122.084 120.500 -0.008 0.000 2.500 11 R HA 0.682 5.122 4.340 0.167 0.000 0.275 11 R C 1.064 177.359 176.300 -0.008 0.000 1.051 11 R CA 0.386 56.481 56.100 -0.008 0.000 1.088 11 R CB 1.073 31.366 30.300 -0.012 0.000 1.063 11 R HN 0.474 nan 8.270 nan 0.000 0.511 12 S N 0.048 115.743 115.700 -0.007 0.000 2.645 12 S HA 0.130 4.700 4.470 0.167 0.000 0.266 12 S C 0.252 174.846 174.600 -0.009 0.000 1.258 12 S CA -0.621 57.574 58.200 -0.007 0.000 0.990 12 S CB 0.913 64.110 63.200 -0.005 0.000 0.967 12 S HN 0.490 nan 8.310 nan 0.000 0.556 13 D N 0.901 121.296 120.400 -0.008 0.000 2.178 13 D HA -0.045 4.695 4.640 0.167 0.000 0.201 13 D C 1.749 178.044 176.300 -0.009 0.000 0.980 13 D CA 1.380 55.375 54.000 -0.009 0.000 0.842 13 D CB -0.296 40.499 40.800 -0.008 0.000 0.948 13 D HN 0.702 nan 8.370 nan 0.000 0.472 14 E N 0.525 120.720 120.200 -0.008 0.000 2.031 14 E HA -0.145 4.305 4.350 0.167 0.000 0.193 14 E C 2.164 178.759 176.600 -0.008 0.000 0.994 14 E CA 0.900 57.295 56.400 -0.007 0.000 0.800 14 E CB -0.158 29.538 29.700 -0.006 0.000 0.752 14 E HN 0.363 nan 8.360 nan 0.000 0.447 15 Q N 0.399 120.195 119.800 -0.008 0.000 2.096 15 Q HA -0.169 4.271 4.340 0.167 0.000 0.204 15 Q C 2.027 178.020 176.000 -0.011 0.000 0.982 15 Q CA 1.380 57.178 55.803 -0.009 0.000 0.850 15 Q CB -0.144 28.590 28.738 -0.008 0.000 0.901 15 Q HN 0.200 nan 8.270 nan 0.000 0.422 16 K N 0.538 120.930 120.400 -0.013 0.000 2.148 16 K HA -0.138 4.282 4.320 0.167 0.000 0.204 16 K C 1.925 178.515 176.600 -0.016 0.000 1.050 16 K CA 0.775 57.051 56.287 -0.017 0.000 0.942 16 K CB -0.015 32.473 32.500 -0.019 0.000 0.724 16 K HN 0.249 nan 8.250 nan 0.000 0.446 17 E N 0.442 120.634 120.200 -0.013 0.000 2.106 17 E HA -0.119 4.331 4.350 0.167 0.000 0.192 17 E C 1.602 178.196 176.600 -0.011 0.000 0.984 17 E CA 1.115 57.508 56.400 -0.012 0.000 0.806 17 E CB 0.207 29.901 29.700 -0.010 0.000 0.750 17 E HN 0.210 nan 8.360 nan 0.000 0.458 18 T N 1.450 115.998 114.554 -0.010 0.000 2.812 18 T HA -0.131 4.319 4.350 0.167 0.000 0.264 18 T C 1.804 176.498 174.700 -0.010 0.000 1.042 18 T CA 0.728 62.822 62.100 -0.009 0.000 1.140 18 T CB -0.183 68.680 68.868 -0.007 0.000 0.870 18 T HN 0.089 nan 8.240 nan 0.000 0.445 19 L N 1.247 122.462 121.223 -0.012 0.000 2.012 19 L HA -0.004 4.436 4.340 0.167 0.000 0.210 19 L C 2.140 179.001 176.870 -0.015 0.000 1.073 19 L CA 1.636 56.467 54.840 -0.014 0.000 0.748 19 L CB -0.621 41.427 42.059 -0.018 0.000 0.891 19 L HN 0.259 nan 8.230 nan 0.000 0.431 20 I N -0.892 119.668 120.570 -0.017 0.000 2.264 20 I HA -0.292 3.978 4.170 0.167 0.000 0.248 20 I C 2.772 178.881 176.117 -0.013 0.000 1.111 20 I CA 1.325 62.615 61.300 -0.017 0.000 1.382 20 I CB -0.353 37.636 38.000 -0.019 0.000 1.060 20 I HN 0.334 nan 8.210 nan 0.000 0.418 21 R N 0.617 121.111 120.500 -0.011 0.000 2.062 21 R HA -0.119 4.321 4.340 0.167 0.000 0.226 21 R C 2.201 178.496 176.300 -0.008 0.000 1.125 21 R CA 1.064 57.159 56.100 -0.009 0.000 0.966 21 R CB 0.007 30.303 30.300 -0.008 0.000 0.861 21 R HN 0.261 nan 8.270 nan 0.000 0.433 22 E N 0.339 120.534 120.200 -0.008 0.000 2.058 22 E HA -0.161 4.289 4.350 0.167 0.000 0.194 22 E C 2.060 178.656 176.600 -0.006 0.000 0.997 22 E CA 1.202 57.598 56.400 -0.006 0.000 0.801 22 E CB -0.306 29.391 29.700 -0.006 0.000 0.746 22 E HN 0.153 nan 8.360 nan 0.000 0.450 23 V N 1.214 121.123 119.914 -0.008 0.000 2.427 23 V HA -0.199 4.021 4.120 0.167 0.000 0.248 23 V C 2.415 178.505 176.094 -0.008 0.000 1.051 23 V CA 1.672 63.967 62.300 -0.008 0.000 1.048 23 V CB -0.369 31.447 31.823 -0.011 0.000 0.666 23 V HN 0.183 nan 8.190 nan 0.000 0.456 24 S N -0.705 114.990 115.700 -0.009 0.000 2.382 24 S HA -0.165 4.405 4.470 0.167 0.000 0.228 24 S C 1.909 176.505 174.600 -0.006 0.000 1.027 24 S CA 1.238 59.433 58.200 -0.008 0.000 0.991 24 S CB -0.190 63.005 63.200 -0.009 0.000 0.823 24 S HN 0.663 nan 8.310 nan 0.000 0.469 25 E N 1.480 121.676 120.200 -0.005 0.000 2.046 25 E HA -0.051 4.399 4.350 0.167 0.000 0.190 25 E C 2.451 179.050 176.600 -0.003 0.000 0.982 25 E CA 1.029 57.426 56.400 -0.004 0.000 0.800 25 E CB -0.404 29.294 29.700 -0.004 0.000 0.756 25 E HN 0.488 nan 8.360 nan 0.000 0.449 26 A N 1.752 124.570 122.820 -0.003 0.000 1.908 26 A HA -0.191 4.229 4.320 0.167 0.000 0.218 26 A C 2.290 179.873 177.584 -0.002 0.000 1.181 26 A CA 1.292 53.328 52.037 -0.002 0.000 0.627 26 A CB -0.733 18.266 19.000 -0.002 0.000 0.818 26 A HN 0.142 nan 8.150 nan 0.000 0.445 27 I N -0.773 119.795 120.570 -0.003 0.000 2.202 27 I HA -0.211 4.059 4.170 0.167 0.000 0.242 27 I C 2.888 179.004 176.117 -0.002 0.000 1.091 27 I CA 1.543 62.842 61.300 -0.002 0.000 1.368 27 I CB -0.300 37.698 38.000 -0.003 0.000 1.058 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 S N 0.688 116.387 115.700 -0.003 0.000 2.368 28 S HA -0.233 4.337 4.470 0.167 0.000 0.225 28 S C 2.234 176.833 174.600 -0.002 0.000 1.030 28 S CA 1.438 59.636 58.200 -0.002 0.000 0.999 28 S CB -0.217 62.982 63.200 -0.003 0.000 0.844 28 S HN 0.283 nan 8.310 nan 0.000 0.459 29 R N 0.285 120.784 120.500 -0.001 0.000 2.070 29 R HA -0.010 4.430 4.340 0.167 0.000 0.233 29 R C 2.678 178.978 176.300 -0.000 0.000 1.137 29 R CA 1.822 57.922 56.100 -0.001 0.000 0.945 29 R CB -0.548 29.752 30.300 -0.001 0.000 0.845 29 R HN 0.444 nan 8.270 nan 0.000 0.430 30 S N 0.652 116.352 115.700 -0.000 0.000 2.370 30 S HA -0.108 4.461 4.470 0.167 0.000 0.226 30 S C 1.652 176.253 174.600 0.000 0.000 1.033 30 S CA 1.134 59.334 58.200 0.000 0.000 1.011 30 S CB -0.070 63.130 63.200 0.001 0.000 0.852 30 S HN 0.299 nan 8.310 nan 0.000 0.457 31 L N 0.728 121.951 121.223 0.000 0.000 2.607 31 L HA 0.227 4.667 4.340 0.167 0.000 0.228 31 L C 0.180 177.050 176.870 -0.000 0.000 1.123 31 L CA 0.039 54.879 54.840 0.000 0.000 0.890 31 L CB -0.236 41.824 42.059 0.000 0.000 1.103 31 L HN 0.159 nan 8.230 nan 0.000 0.468 32 D N 1.411 121.811 120.400 -0.000 0.000 2.723 32 D HA -0.153 4.587 4.640 0.167 0.000 0.236 32 D C 0.160 176.460 176.300 -0.001 0.000 1.138 32 D CA 0.776 54.776 54.000 -0.001 0.000 0.676 32 D CB -0.150 40.650 40.800 -0.000 0.000 1.069 32 D HN 0.392 nan 8.370 nan 0.000 0.430 33 A N 0.935 123.754 122.820 -0.001 0.000 2.325 33 A HA 0.686 5.106 4.320 0.167 0.000 0.333 33 A C -2.259 175.324 177.584 -0.002 0.000 1.155 33 A CA -1.126 50.910 52.037 -0.001 0.000 0.814 33 A CB 1.220 20.220 19.000 -0.001 0.000 1.206 33 A HN 0.001 nan 8.150 nan 0.000 0.482 34 P HA 0.000 nan 4.420 nan 0.000 0.263 34 P C 0.872 178.171 177.300 -0.003 0.000 1.195 34 P CA -0.222 62.877 63.100 -0.002 0.000 0.762 34 P CB 0.616 32.314 31.700 -0.002 0.000 0.799 35 L N 4.934 126.155 121.223 -0.003 0.000 2.051 35 L HA -0.213 4.227 4.340 0.167 0.000 0.214 35 L C 2.310 179.177 176.870 -0.004 0.000 1.076 35 L CA 2.926 57.764 54.840 -0.004 0.000 0.758 35 L CB -1.819 40.238 42.059 -0.004 0.000 0.890 35 L HN 0.525 nan 8.230 nan 0.000 0.433 36 T N -3.934 110.618 114.554 -0.004 0.000 3.025 36 T HA -0.106 4.344 4.350 0.167 0.000 0.270 36 T C 1.764 176.461 174.700 -0.005 0.000 1.126 36 T CA 1.099 63.196 62.100 -0.004 0.000 1.105 36 T CB -0.750 68.115 68.868 -0.004 0.000 0.884 36 T HN 0.571 nan 8.240 nan 0.000 0.522 37 S N 0.115 115.812 115.700 -0.004 0.000 2.524 37 S HA 0.252 4.821 4.470 0.167 0.000 0.216 37 S C 0.564 175.161 174.600 -0.005 0.000 0.987 37 S CA -0.516 57.682 58.200 -0.004 0.000 0.909 37 S CB -0.354 62.844 63.200 -0.003 0.000 0.781 37 S HN 0.350 nan 8.310 nan 0.000 0.521 38 V N 2.466 122.377 119.914 -0.006 0.000 2.555 38 V HA 0.491 4.710 4.120 0.167 0.000 0.286 38 V C 0.175 176.264 176.094 -0.009 0.000 1.044 38 V CA -0.314 61.982 62.300 -0.007 0.000 1.026 38 V CB 0.576 32.395 31.823 -0.007 0.000 0.981 38 V HN 0.276 nan 8.190 nan 0.000 0.480 39 R N 3.018 123.512 120.500 -0.010 0.000 2.480 39 R HA 0.722 5.162 4.340 0.167 0.000 0.306 39 R C -1.347 174.942 176.300 -0.017 0.000 0.958 39 R CA -0.329 55.763 56.100 -0.013 0.000 0.861 39 R CB 2.033 32.325 30.300 -0.012 0.000 1.171 39 R HN 0.555 nan 8.270 nan 0.000 0.445 40 V N 5.363 125.264 119.914 -0.021 0.000 2.540 40 V HA 0.556 4.776 4.120 0.167 0.000 0.302 40 V C -0.288 175.783 176.094 -0.037 0.000 1.035 40 V CA -0.700 61.582 62.300 -0.029 0.000 0.873 40 V CB 1.993 33.800 31.823 -0.027 0.000 0.992 40 V HN 0.633 nan 8.190 nan 0.000 0.428 41 I N 5.408 125.947 120.570 -0.052 0.000 2.418 41 I HA 0.493 4.763 4.170 0.167 0.000 0.287 41 I C -0.611 175.447 176.117 -0.098 0.000 1.008 41 I CA -0.364 60.895 61.300 -0.067 0.000 1.104 41 I CB 1.889 39.846 38.000 -0.072 0.000 1.264 41 I HN 0.419 nan 8.210 nan 0.000 0.438 42 I N 5.365 125.881 120.570 -0.090 0.000 2.353 42 I HA 0.330 4.600 4.170 0.167 0.000 0.293 42 I C -0.215 175.823 176.117 -0.131 0.000 0.992 42 I CA -0.105 61.131 61.300 -0.107 0.000 1.268 42 I CB 1.696 39.654 38.000 -0.070 0.000 1.387 42 I HN 0.495 nan 8.210 nan 0.000 0.478 43 T N 5.426 119.863 114.554 -0.195 0.000 2.864 43 T HA 0.265 4.715 4.350 0.167 0.000 0.299 43 T C -0.446 174.196 174.700 -0.097 0.000 1.011 43 T CA -0.669 61.320 62.100 -0.184 0.000 0.975 43 T CB 0.908 69.545 68.868 -0.385 0.000 0.962 43 T HN 0.467 nan 8.240 nan 0.000 0.448 44 E N 3.274 123.453 120.200 -0.034 0.000 2.301 44 E HA 0.443 4.893 4.350 0.167 0.000 0.275 44 E C -0.344 176.281 176.600 0.042 0.000 1.030 44 E CA -0.370 56.026 56.400 -0.006 0.000 0.852 44 E CB 1.084 30.780 29.700 -0.007 0.000 1.060 44 E HN 0.515 nan 8.360 nan 0.000 0.401 45 M N 1.706 121.328 119.600 0.037 0.000 2.364 45 M HA 0.443 5.023 4.480 0.167 0.000 0.334 45 M C -0.270 176.068 176.300 0.063 0.000 1.107 45 M CA -0.853 54.500 55.300 0.088 0.000 0.988 45 M CB 1.927 34.562 32.600 0.059 0.000 1.673 45 M HN 0.444 nan 8.290 nan 0.000 0.441 46 A N 2.438 125.293 122.820 0.058 0.000 2.407 46 A HA 0.244 4.664 4.320 0.167 0.000 0.248 46 A C 0.951 178.531 177.584 -0.008 0.000 1.082 46 A CA -0.388 51.601 52.037 -0.080 0.000 0.785 46 A CB 0.341 19.105 19.000 -0.394 0.000 1.020 46 A HN 0.978 nan 8.150 nan 0.000 0.489 47 K N 2.022 122.419 120.400 -0.005 0.000 2.218 47 K HA -0.154 4.266 4.320 0.167 0.000 0.205 47 K C 1.326 177.967 176.600 0.069 0.000 1.046 47 K CA 1.573 57.893 56.287 0.055 0.000 0.933 47 K CB -0.106 32.412 32.500 0.030 0.000 0.728 47 K HN 0.753 nan 8.250 nan 0.000 0.454 48 G N -0.226 108.573 108.800 -0.001 0.000 3.371 48 G HA2 -0.015 4.045 3.960 0.167 0.000 0.248 48 G HA3 -0.015 4.045 3.960 0.167 0.000 0.248 48 G C 0.367 175.376 174.900 0.182 0.000 1.161 48 G CA -0.263 44.861 45.100 0.040 0.000 0.796 48 G HN 0.421 nan 8.290 nan 0.000 0.539 49 H N -1.365 117.764 119.070 0.098 0.000 2.923 49 H HA 0.271 4.841 4.556 0.023 0.000 0.268 49 H C -0.928 174.514 175.328 0.190 0.000 1.148 49 H CA -0.557 55.554 56.048 0.105 0.000 1.146 49 H CB 0.980 30.794 29.762 0.086 0.000 1.607 49 H HN 0.232 nan 8.280 nan 0.000 0.566 50 F N 1.502 121.517 119.950 0.109 0.000 2.507 50 F HA 0.554 5.172 4.527 0.151 0.000 0.328 50 F C -0.196 175.622 175.800 0.029 0.000 1.136 50 F CA -0.922 57.107 58.000 0.049 0.000 0.930 50 F CB 1.294 40.320 39.000 0.043 0.000 1.166 50 F HN -0.077 nan 8.300 nan 0.000 0.436 51 G N 6.204 114.758 108.800 -0.409 0.000 2.420 51 G HA2 0.675 4.735 3.960 0.167 0.000 0.331 51 G HA3 0.675 4.735 3.960 0.167 0.000 0.331 51 G C -1.570 172.962 174.900 -0.613 0.000 1.168 51 G CA -0.717 44.134 45.100 -0.414 0.000 0.936 51 G HN 0.619 nan 8.290 nan 0.000 0.479 52 I N 1.236 121.544 120.570 -0.435 0.000 2.468 52 I HA 0.419 4.689 4.170 0.167 0.000 0.285 52 I C 0.885 176.897 176.117 -0.175 0.000 1.039 52 I CA -0.283 60.819 61.300 -0.330 0.000 1.074 52 I CB 2.024 39.841 38.000 -0.306 0.000 1.228 52 I HN 0.904 nan 8.210 nan 0.000 0.436 53 G N 4.122 112.847 108.800 -0.125 0.000 2.198 53 G HA2 -0.140 3.919 3.960 0.167 0.000 0.260 53 G HA3 -0.140 3.919 3.960 0.167 0.000 0.260 53 G C 0.952 175.807 174.900 -0.074 0.000 1.025 53 G CA 0.475 45.527 45.100 -0.080 0.000 0.769 53 G HN 1.577 nan 8.290 nan 0.000 0.507 54 G N -1.765 106.982 108.800 -0.087 0.000 2.157 54 G HA2 -0.153 3.907 3.960 0.167 0.000 0.248 54 G HA3 -0.153 3.907 3.960 0.167 0.000 0.248 54 G C -0.054 174.806 174.900 -0.067 0.000 0.979 54 G CA 1.037 46.097 45.100 -0.068 0.000 0.650 54 G HN 1.156 nan 8.290 nan 0.000 0.529 55 E N -0.702 119.444 120.200 -0.090 0.000 2.317 55 E HA 0.575 5.025 4.350 0.167 0.000 0.270 55 E C 0.459 176.998 176.600 -0.101 0.000 0.885 55 E CA -1.087 55.268 56.400 -0.076 0.000 0.760 55 E CB 1.644 31.308 29.700 -0.059 0.000 1.227 55 E HN 0.185 nan 8.360 nan 0.000 0.434 56 L N 1.999 123.184 121.223 -0.062 0.000 2.559 56 L HA -0.048 4.392 4.340 0.167 0.000 0.282 56 L C 1.432 178.267 176.870 -0.059 0.000 1.232 56 L CA 0.148 54.959 54.840 -0.049 0.000 0.885 56 L CB 0.272 42.328 42.059 -0.005 0.000 1.131 56 L HN 0.824 nan 8.230 nan 0.000 0.498 57 A N 2.282 125.067 122.820 -0.058 0.000 2.019 57 A HA -0.171 4.249 4.320 0.167 0.000 0.219 57 A C 2.361 179.967 177.584 0.037 0.000 1.164 57 A CA 1.707 53.739 52.037 -0.008 0.000 0.644 57 A CB -0.470 18.629 19.000 0.166 0.000 0.805 57 A HN 0.924 nan 8.150 nan 0.000 0.449 58 S N 0.596 116.320 115.700 0.041 0.000 2.368 58 S HA -0.187 4.383 4.470 0.167 0.000 0.225 58 S C 1.588 176.197 174.600 0.014 0.000 1.030 58 S CA 1.502 59.721 58.200 0.032 0.000 0.999 58 S CB -0.444 62.772 63.200 0.026 0.000 0.844 58 S HN 0.649 nan 8.310 nan 0.000 0.459 59 K N 0.456 120.858 120.400 0.003 0.000 2.444 59 K HA 0.438 4.858 4.320 0.167 0.000 0.193 59 K C 0.097 176.693 176.600 -0.007 0.000 1.024 59 K CA -0.037 56.248 56.287 -0.003 0.000 1.077 59 K CB 0.272 32.767 32.500 -0.007 0.000 0.833 59 K HN 0.274 nan 8.250 nan 0.000 0.517 60 V N 0.000 119.909 119.914 -0.008 0.000 2.409 60 V HA 0.000 4.220 4.120 0.167 0.000 0.244 60 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 60 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556