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 1yl3_1_X DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 P HA -0.059 nan 4.420 nan 0.000 0.263 2 P C -0.705 176.594 177.300 -0.002 0.000 1.162 2 P CA 0.921 64.019 63.100 -0.002 0.000 0.758 2 P CB 0.297 31.996 31.700 -0.002 0.000 0.773 3 R N 2.986 123.485 120.500 -0.002 0.000 2.288 3 R HA 0.372 4.712 4.340 -0.000 0.000 0.326 3 R C -0.395 175.904 176.300 -0.003 0.000 0.959 3 R CA -0.703 55.396 56.100 -0.002 0.000 0.834 3 R CB 0.547 30.846 30.300 -0.002 0.000 1.157 3 R HN 0.430 nan 8.270 nan 0.000 0.470 4 L N 2.362 123.583 121.223 -0.003 0.000 2.305 4 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 4 L C 0.122 176.989 176.870 -0.004 0.000 1.085 4 L CA -0.450 54.388 54.840 -0.004 0.000 0.813 4 L CB 0.565 42.621 42.059 -0.005 0.000 1.157 4 L HN 0.381 nan 8.230 nan 0.000 0.436 5 K N 2.843 123.241 120.400 -0.003 0.000 2.358 5 K HA 0.646 4.966 4.320 -0.000 0.000 0.260 5 K C -1.525 175.073 176.600 -0.004 0.000 0.956 5 K CA -0.568 55.717 56.287 -0.003 0.000 0.834 5 K CB 2.236 34.735 32.500 -0.003 0.000 1.102 5 K HN 0.447 nan 8.250 nan 0.000 0.431 6 V N 3.980 123.891 119.914 -0.004 0.000 2.715 6 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 6 V C -1.198 174.894 176.094 -0.003 0.000 1.054 6 V CA -0.744 61.554 62.300 -0.004 0.000 0.928 6 V CB 1.953 33.773 31.823 -0.006 0.000 1.007 6 V HN 0.819 nan 8.190 nan 0.000 0.437 7 K N 4.158 124.557 120.400 -0.003 0.000 2.378 7 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 7 K C -1.278 175.320 176.600 -0.002 0.000 0.931 7 K CA -0.878 55.408 56.287 -0.003 0.000 0.794 7 K CB 1.769 34.267 32.500 -0.003 0.000 1.181 7 K HN 0.560 nan 8.250 nan 0.000 0.425 8 L N 5.661 126.883 121.223 -0.002 0.000 2.500 8 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 8 L C -1.215 175.652 176.870 -0.006 0.000 1.149 8 L CA 0.407 55.246 54.840 -0.002 0.000 0.897 8 L CB 0.479 42.538 42.059 -0.001 0.000 1.178 8 L HN 0.375 nan 8.230 nan 0.000 0.473 9 V N 2.488 122.398 119.914 -0.006 0.000 2.932 9 V HA 0.530 4.650 4.120 -0.000 0.000 0.307 9 V C -0.111 175.956 176.094 -0.046 0.000 1.147 9 V CA -1.373 60.914 62.300 -0.021 0.000 0.951 9 V CB 1.447 33.259 31.823 -0.018 0.000 1.031 9 V HN 0.674 nan 8.190 nan 0.000 0.426 10 K N 1.353 121.702 120.400 -0.085 0.000 3.335 10 K HA -0.127 4.193 4.320 -0.000 0.000 0.271 10 K C 0.198 176.655 176.600 -0.239 0.000 1.105 10 K CA 0.807 56.990 56.287 -0.174 0.000 0.799 10 K CB -1.071 31.279 32.500 -0.250 0.000 1.309 10 K HN 1.487 nan 8.250 nan 0.000 0.469 11 S N 0.625 116.253 115.700 -0.120 0.000 3.188 11 S HA -0.141 4.329 4.470 -0.000 0.000 0.386 11 S C -0.449 174.141 174.600 -0.017 0.000 1.172 11 S CA 0.121 58.291 58.200 -0.049 0.000 0.925 11 S CB 0.644 63.849 63.200 0.007 0.000 0.620 11 S HN 0.487 nan 8.310 nan 0.000 0.450 12 P HA -0.072 nan 4.420 nan 0.000 0.217 12 P C 0.517 178.047 177.300 0.383 0.000 1.150 12 P CA 0.519 63.757 63.100 0.229 0.000 0.832 12 P CB -0.446 31.332 31.700 0.130 0.000 0.787 13 I N 1.024 121.740 120.570 0.243 0.000 3.392 13 I HA -0.182 3.988 4.170 -0.000 0.000 0.280 13 I C 1.844 178.072 176.117 0.185 0.000 1.113 13 I CA 1.829 63.240 61.300 0.186 0.000 2.054 13 I CB -2.311 35.782 38.000 0.154 0.000 1.141 13 I HN 0.372 nan 8.210 nan 0.000 0.410 14 G N 5.851 114.667 108.800 0.027 0.000 3.586 14 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.212 14 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.212 14 G C 0.189 174.947 174.900 -0.236 0.000 1.411 14 G CA -0.020 44.977 45.100 -0.172 0.000 0.898 14 G HN 0.560 nan 8.290 nan 0.000 0.575 15 Y N 3.343 123.659 120.300 0.026 0.000 3.083 15 Y HA 0.269 4.819 4.550 -0.000 0.000 0.350 15 Y C -1.180 174.742 175.900 0.037 0.000 1.266 15 Y CA 0.196 58.322 58.100 0.043 0.000 1.594 15 Y CB -0.771 37.732 38.460 0.072 0.000 1.179 15 Y HN 0.277 nan 8.280 nan 0.000 0.602 16 P HA -0.242 nan 4.420 nan 0.000 0.271 16 P C 0.511 177.838 177.300 0.045 0.000 1.145 16 P CA 0.632 63.758 63.100 0.043 0.000 0.751 16 P CB 0.684 32.420 31.700 0.060 0.000 0.742 17 K N 3.397 123.810 120.400 0.022 0.000 1.975 17 K HA -0.236 4.084 4.320 -0.000 0.000 0.224 17 K C 1.725 178.338 176.600 0.021 0.000 1.038 17 K CA 2.291 58.589 56.287 0.019 0.000 1.009 17 K CB -0.969 31.537 32.500 0.009 0.000 0.750 17 K HN 0.575 nan 8.250 nan 0.000 0.445 18 D N -0.270 120.138 120.400 0.015 0.000 2.248 18 D HA -0.291 4.349 4.640 -0.000 0.000 0.189 18 D C 1.717 178.026 176.300 0.014 0.000 1.011 18 D CA 2.169 56.176 54.000 0.011 0.000 0.868 18 D CB -0.389 40.416 40.800 0.008 0.000 0.931 18 D HN 0.311 nan 8.370 nan 0.000 0.449 19 Q N 0.248 120.061 119.800 0.021 0.000 2.047 19 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 19 Q C 2.214 178.231 176.000 0.028 0.000 1.005 19 Q CA 1.750 57.567 55.803 0.023 0.000 0.866 19 Q CB -0.415 28.352 28.738 0.049 0.000 0.938 19 Q HN 0.288 nan 8.270 nan 0.000 0.414 20 K N 0.112 120.536 120.400 0.041 0.000 2.127 20 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 20 K C 1.943 178.557 176.600 0.022 0.000 1.047 20 K CA 1.435 57.745 56.287 0.038 0.000 0.927 20 K CB -0.619 31.904 32.500 0.039 0.000 0.716 20 K HN 0.314 nan 8.250 nan 0.000 0.450 21 A N 1.009 123.838 122.820 0.016 0.000 1.902 21 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 21 A C 2.392 179.979 177.584 0.005 0.000 1.181 21 A CA 2.041 54.083 52.037 0.009 0.000 0.623 21 A CB -0.555 18.449 19.000 0.007 0.000 0.818 21 A HN 0.317 nan 8.150 nan 0.000 0.443 22 A N 0.069 122.890 122.820 0.002 0.000 1.978 22 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 22 A C 2.120 179.702 177.584 -0.003 0.000 1.170 22 A CA 1.517 53.550 52.037 -0.006 0.000 0.636 22 A CB -0.627 18.363 19.000 -0.015 0.000 0.810 22 A HN 0.535 nan 8.150 nan 0.000 0.448 23 L N -0.636 120.589 121.223 0.003 0.000 1.961 23 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 23 L C 2.552 179.426 176.870 0.006 0.000 1.075 23 L CA 2.053 56.896 54.840 0.006 0.000 0.749 23 L CB -1.022 41.047 42.059 0.016 0.000 0.890 23 L HN 0.433 nan 8.230 nan 0.000 0.433 24 K N 0.868 121.273 120.400 0.008 0.000 2.074 24 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 24 K C 2.070 178.672 176.600 0.004 0.000 1.048 24 K CA 1.518 57.809 56.287 0.007 0.000 0.926 24 K CB -0.227 32.277 32.500 0.008 0.000 0.713 24 K HN 0.301 nan 8.250 nan 0.000 0.444 25 A N 1.880 124.701 122.820 0.002 0.000 1.849 25 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 25 A C 2.149 179.732 177.584 -0.001 0.000 1.225 25 A CA 2.247 54.285 52.037 0.000 0.000 0.653 25 A CB -1.228 17.772 19.000 -0.001 0.000 0.844 25 A HN 0.382 nan 8.150 nan 0.000 0.453 26 L N -1.401 119.820 121.223 -0.003 0.000 2.064 26 L HA -0.075 4.265 4.340 -0.000 0.000 0.216 26 L C 1.389 178.258 176.870 -0.002 0.000 1.077 26 L CA 1.082 55.919 54.840 -0.004 0.000 0.766 26 L CB -1.527 40.529 42.059 -0.006 0.000 0.890 26 L HN 0.943 nan 8.230 nan 0.000 0.435 27 G N 0.485 109.285 108.800 -0.000 0.000 2.551 27 G HA2 0.015 3.975 3.960 -0.000 0.000 0.604 27 G HA3 0.015 3.975 3.960 -0.000 0.000 0.604 27 G C -0.872 174.028 174.900 0.002 0.000 1.116 27 G CA -0.850 44.250 45.100 0.001 0.000 1.285 27 G HN 0.126 nan 8.290 nan 0.000 0.586 28 L N 2.831 124.056 121.223 0.003 0.000 2.485 28 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 28 L C 0.971 177.845 176.870 0.007 0.000 0.998 28 L CA -1.165 53.677 54.840 0.004 0.000 0.883 28 L CB 1.122 43.184 42.059 0.004 0.000 1.196 28 L HN 0.338 nan 8.230 nan 0.000 0.443 29 R N 1.652 122.156 120.500 0.006 0.000 0.889 29 R HA 0.381 4.721 4.340 -0.000 0.000 0.066 29 R C 0.824 177.129 176.300 0.008 0.000 0.815 29 R CA -0.496 55.608 56.100 0.007 0.000 2.116 29 R CB -0.036 30.267 30.300 0.005 0.000 0.734 29 R HN 0.552 nan 8.270 nan 0.000 0.766 30 R N 1.839 122.342 120.500 0.006 0.000 3.073 30 R HA 0.048 4.388 4.340 -0.000 0.000 0.290 30 R C 0.731 177.034 176.300 0.005 0.000 1.130 30 R CA 0.032 56.136 56.100 0.006 0.000 1.186 30 R CB -0.524 29.778 30.300 0.005 0.000 1.166 30 R HN 0.437 nan 8.270 nan 0.000 0.563 31 L N 0.391 121.616 121.223 0.004 0.000 2.470 31 L HA -0.059 4.281 4.340 -0.000 0.000 0.243 31 L C 0.460 177.330 176.870 -0.000 0.000 1.227 31 L CA 0.490 55.331 54.840 0.002 0.000 0.824 31 L CB 0.146 42.206 42.059 0.001 0.000 1.175 31 L HN 0.893 nan 8.230 nan 0.000 0.503 32 Q N -0.302 119.496 119.800 -0.002 0.000 2.245 32 Q HA -0.275 4.065 4.340 -0.000 0.000 0.279 32 Q C -0.175 175.824 176.000 -0.002 0.000 1.072 32 Q CA 1.238 57.039 55.803 -0.004 0.000 0.958 32 Q CB -1.487 27.248 28.738 -0.005 0.000 1.368 32 Q HN 0.592 nan 8.270 nan 0.000 0.558 33 Q N 0.230 120.030 119.800 -0.001 0.000 2.162 33 Q HA 0.409 4.749 4.340 -0.000 0.000 0.197 33 Q C -0.738 175.261 176.000 -0.001 0.000 1.013 33 Q CA -0.359 55.444 55.803 -0.001 0.000 1.040 33 Q CB 0.826 29.564 28.738 -0.000 0.000 1.114 33 Q HN 0.577 nan 8.270 nan 0.000 0.547 34 E N 0.366 120.565 120.200 -0.001 0.000 2.317 34 E HA 0.524 4.874 4.350 -0.000 0.000 0.270 34 E C -0.863 175.736 176.600 -0.002 0.000 0.885 34 E CA -0.849 55.550 56.400 -0.002 0.000 0.760 34 E CB 2.048 31.747 29.700 -0.002 0.000 1.227 34 E HN 0.260 nan 8.360 nan 0.000 0.434 35 R N 0.391 120.889 120.500 -0.002 0.000 2.885 35 R HA 0.698 5.038 4.340 -0.000 0.000 0.260 35 R C -1.263 175.036 176.300 -0.003 0.000 1.107 35 R CA -0.988 55.111 56.100 -0.002 0.000 0.978 35 R CB 1.878 32.176 30.300 -0.002 0.000 1.227 35 R HN 0.467 nan 8.270 nan 0.000 0.473 36 V N -1.678 118.235 119.914 -0.002 0.000 3.012 36 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 36 V C -1.013 175.079 176.094 -0.003 0.000 1.166 36 V CA -0.912 61.386 62.300 -0.003 0.000 0.974 36 V CB 2.670 34.491 31.823 -0.002 0.000 1.040 36 V HN 0.525 nan 8.190 nan 0.000 0.428 37 L N 1.174 122.395 121.223 -0.003 0.000 2.465 37 L HA 0.635 4.975 4.340 -0.000 0.000 0.257 37 L C -0.691 176.177 176.870 -0.003 0.000 0.988 37 L CA -0.800 54.038 54.840 -0.003 0.000 0.827 37 L CB 2.706 44.763 42.059 -0.004 0.000 1.397 37 L HN 0.846 nan 8.230 nan 0.000 0.410 38 E N 0.828 121.026 120.200 -0.003 0.000 2.418 38 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 38 E C 0.577 177.175 176.600 -0.004 0.000 1.070 38 E CA -0.153 56.245 56.400 -0.003 0.000 0.931 38 E CB 0.323 30.022 29.700 -0.003 0.000 0.954 38 E HN 0.621 nan 8.360 nan 0.000 0.439 39 D N 1.725 122.123 120.400 -0.003 0.000 2.200 39 D HA -0.300 4.340 4.640 -0.000 0.000 0.192 39 D C 0.403 176.700 176.300 -0.004 0.000 1.008 39 D CA 1.819 55.817 54.000 -0.004 0.000 0.872 39 D CB -1.086 39.712 40.800 -0.003 0.000 0.923 39 D HN 0.516 nan 8.370 nan 0.000 0.447 40 T N 1.988 116.540 114.554 -0.004 0.000 2.138 40 T HA -0.134 4.216 4.350 -0.000 0.000 0.288 40 T C -1.730 172.968 174.700 -0.004 0.000 1.065 40 T CA -0.008 62.090 62.100 -0.004 0.000 2.653 40 T CB 0.223 69.089 68.868 -0.003 0.000 0.963 40 T HN 0.020 nan 8.240 nan 0.000 0.355 41 P HA -0.250 nan 4.420 nan 0.000 0.207 41 P C 1.680 178.977 177.300 -0.006 0.000 1.115 41 P CA 2.283 65.380 63.100 -0.005 0.000 0.956 41 P CB -0.450 31.247 31.700 -0.004 0.000 0.774 42 A N -1.035 121.782 122.820 -0.005 0.000 1.827 42 A HA -0.355 3.965 4.320 -0.000 0.000 0.262 42 A C 2.051 179.631 177.584 -0.007 0.000 2.408 42 A CA 3.316 55.350 52.037 -0.005 0.000 0.827 42 A CB -2.122 16.875 19.000 -0.004 0.000 0.840 42 A HN 0.154 nan 8.150 nan 0.000 0.513 43 I N -0.434 120.132 120.570 -0.006 0.000 2.069 43 I HA -0.268 3.902 4.170 -0.000 0.000 0.237 43 I C 2.521 178.633 176.117 -0.010 0.000 1.053 43 I CA 2.237 63.532 61.300 -0.007 0.000 1.311 43 I CB -0.977 37.019 38.000 -0.006 0.000 1.030 43 I HN 0.584 nan 8.210 nan 0.000 0.398 44 R N 0.788 121.283 120.500 -0.009 0.000 2.134 44 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 44 R C 2.286 178.578 176.300 -0.013 0.000 1.143 44 R CA 2.242 58.336 56.100 -0.010 0.000 0.957 44 R CB -1.104 29.191 30.300 -0.008 0.000 0.867 44 R HN 0.451 nan 8.270 nan 0.000 0.441 45 G N 0.099 108.891 108.800 -0.012 0.000 2.524 45 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 45 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 45 G C 1.172 176.061 174.900 -0.019 0.000 1.239 45 G CA 0.970 46.061 45.100 -0.014 0.000 0.798 45 G HN 0.459 nan 8.290 nan 0.000 0.557 46 N N -0.004 118.686 118.700 -0.016 0.000 2.073 46 N HA -0.197 4.543 4.740 -0.000 0.000 0.199 46 N C 2.269 177.762 175.510 -0.028 0.000 1.023 46 N CA 2.127 55.165 53.050 -0.019 0.000 0.880 46 N CB -0.418 38.060 38.487 -0.014 0.000 1.052 46 N HN 0.181 nan 8.380 nan 0.000 0.449 47 V N 1.328 121.227 119.914 -0.025 0.000 2.270 47 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 47 V C 2.375 178.442 176.094 -0.044 0.000 1.043 47 V CA 2.104 64.385 62.300 -0.032 0.000 1.014 47 V CB -0.970 30.839 31.823 -0.023 0.000 0.645 47 V HN 0.561 nan 8.190 nan 0.000 0.447 48 E N 1.810 121.988 120.200 -0.035 0.000 2.153 48 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 48 E C 2.087 178.654 176.600 -0.054 0.000 0.988 48 E CA 1.969 58.346 56.400 -0.038 0.000 0.811 48 E CB -0.256 29.430 29.700 -0.024 0.000 0.746 48 E HN 0.679 nan 8.360 nan 0.000 0.466 49 K N 1.177 121.546 120.400 -0.052 0.000 1.963 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 49 K C 2.290 178.822 176.600 -0.114 0.000 1.045 49 K CA 2.168 58.419 56.287 -0.061 0.000 0.954 49 K CB -0.266 32.208 32.500 -0.044 0.000 0.732 49 K HN 0.093 nan 8.250 nan 0.000 0.442 50 V N 0.556 120.398 119.914 -0.120 0.000 2.909 50 V HA -0.218 3.902 4.120 -0.000 0.000 0.265 50 V C 1.738 177.619 176.094 -0.354 0.000 1.128 50 V CA 1.178 63.352 62.300 -0.209 0.000 1.149 50 V CB -2.102 29.645 31.823 -0.127 0.000 0.725 50 V HN 0.624 nan 8.190 nan 0.000 0.511 51 A N 1.605 124.301 122.820 -0.207 0.000 5.326 51 A HA -0.482 3.838 4.320 -0.000 0.000 0.379 51 A C 1.838 179.328 177.584 -0.158 0.000 1.574 51 A CA 3.888 55.834 52.037 -0.152 0.000 0.834 51 A CB -2.070 16.860 19.000 -0.116 0.000 1.524 51 A HN 1.457 nan 8.150 nan 0.000 0.448 52 H N -0.636 118.425 119.070 -0.016 0.000 2.371 52 H HA -0.272 4.284 4.556 0.000 0.000 0.274 52 H C 1.617 176.918 175.328 -0.046 0.000 1.152 52 H CA 2.655 58.685 56.048 -0.030 0.000 1.118 52 H CB -1.266 28.476 29.762 -0.033 0.000 1.372 52 H HN 0.899 nan 8.280 nan 0.000 0.466 53 L N -0.009 121.345 121.223 0.219 0.000 2.288 53 L HA -0.290 4.050 4.340 -0.000 0.000 0.218 53 L C 1.098 178.019 176.870 0.085 0.000 1.088 53 L CA 2.101 57.057 54.840 0.193 0.000 0.786 53 L CB -0.188 41.846 42.059 -0.042 0.000 0.889 53 L HN 0.617 nan 8.230 nan 0.000 0.441 54 V N -5.293 114.651 119.914 0.050 0.000 3.583 54 V HA 0.332 4.452 4.120 -0.000 0.000 0.319 54 V C -0.750 175.352 176.094 0.013 0.000 1.768 54 V CA -0.908 61.405 62.300 0.020 0.000 0.917 54 V CB 1.284 33.110 31.823 0.005 0.000 0.935 54 V HN 0.087 nan 8.190 nan 0.000 0.482 55 R N -0.384 120.118 120.500 0.004 0.000 2.621 55 R HA 0.838 5.178 4.340 -0.000 0.000 0.292 55 R C -2.165 174.134 176.300 -0.002 0.000 0.969 55 R CA -0.499 55.602 56.100 0.001 0.000 0.887 55 R CB 2.264 32.564 30.300 0.000 0.000 1.180 55 R HN 0.692 nan 8.270 nan 0.000 0.450 56 V N 4.336 124.249 119.914 -0.002 0.000 2.378 56 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 56 V C -0.514 175.578 176.094 -0.003 0.000 1.016 56 V CA -0.434 61.863 62.300 -0.004 0.000 0.840 56 V CB 1.459 33.279 31.823 -0.006 0.000 0.994 56 V HN 0.762 nan 8.190 nan 0.000 0.431 57 E N 4.694 124.893 120.200 -0.003 0.000 2.238 57 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 57 E C -1.489 175.109 176.600 -0.003 0.000 0.887 57 E CA -0.635 55.764 56.400 -0.002 0.000 0.769 57 E CB 2.452 32.151 29.700 -0.002 0.000 1.187 57 E HN 0.393 nan 8.360 nan 0.000 0.416 58 V N 4.454 124.366 119.914 -0.002 0.000 2.389 58 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 58 V C 0.443 176.536 176.094 -0.002 0.000 1.049 58 V CA -0.053 62.246 62.300 -0.002 0.000 0.932 58 V CB 0.039 31.861 31.823 -0.002 0.000 1.011 58 V HN 0.567 nan 8.190 nan 0.000 0.475 59 V N 2.782 122.695 119.914 -0.002 0.000 3.536 59 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 59 V C -0.666 175.427 176.094 -0.002 0.000 1.591 59 V CA -0.911 61.388 62.300 -0.002 0.000 0.938 59 V CB 1.641 33.463 31.823 -0.002 0.000 1.039 59 V HN 0.672 nan 8.190 nan 0.000 0.483 60 E N 0.000 120.199 120.200 -0.002 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 60 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440