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 3ehv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 1 M C 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 2 Q N 2.189 121.888 119.800 -0.169 0.000 2.293 2 Q HA 0.875 5.210 4.340 -0.008 0.000 0.261 2 Q C -1.419 174.303 176.000 -0.464 0.000 0.960 2 Q CA -0.829 54.800 55.803 -0.289 0.000 0.882 2 Q CB 2.166 30.739 28.738 -0.274 0.000 1.275 2 Q HN 0.681 nan 8.270 nan 0.000 0.445 3 I N -1.050 119.196 120.570 -0.541 0.000 2.934 3 I HA 0.648 4.813 4.170 -0.008 0.000 0.306 3 I C -1.347 174.347 176.117 -0.705 0.000 1.110 3 I CA -1.168 59.791 61.300 -0.568 0.000 1.019 3 I CB 1.848 39.684 38.000 -0.274 0.000 1.227 3 I HN 0.412 nan 8.210 nan 0.000 0.434 4 F N 2.460 122.413 119.950 0.005 0.000 2.522 4 F HA 0.749 5.275 4.527 -0.001 0.000 0.324 4 F C -0.323 175.500 175.800 0.037 0.000 1.077 4 F CA -1.105 56.909 58.000 0.023 0.000 0.944 4 F CB 2.217 41.239 39.000 0.035 0.000 1.175 4 F HN 0.111 nan 8.300 nan 0.000 0.468 5 V N 2.449 122.494 119.914 0.219 0.000 2.483 5 V HA 0.363 4.478 4.120 -0.008 0.000 0.297 5 V C -0.597 175.588 176.094 0.152 0.000 1.027 5 V CA -1.210 61.184 62.300 0.157 0.000 0.855 5 V CB 1.798 33.673 31.823 0.088 0.000 0.995 5 V HN 0.646 nan 8.190 nan 0.000 0.424 6 K N 2.883 123.385 120.400 0.171 0.000 2.185 6 K HA 0.601 4.916 4.320 -0.008 0.000 0.269 6 K C 0.263 176.885 176.600 0.037 0.000 0.987 6 K CA -0.455 55.888 56.287 0.094 0.000 0.865 6 K CB 1.940 34.487 32.500 0.078 0.000 1.090 6 K HN 0.865 nan 8.250 nan 0.000 0.450 7 T N -0.801 113.758 114.554 0.008 0.000 2.881 7 T HA 0.255 4.601 4.350 -0.008 0.000 0.278 7 T C 1.333 176.008 174.700 -0.040 0.000 0.982 7 T CA -0.828 61.269 62.100 -0.006 0.000 0.989 7 T CB 0.573 69.443 68.868 0.004 0.000 1.058 7 T HN 0.466 nan 8.240 nan 0.000 0.529 8 L N 0.928 122.132 121.223 -0.033 0.000 2.456 8 L HA 0.017 4.352 4.340 -0.008 0.000 0.224 8 L C 2.618 179.466 176.870 -0.036 0.000 1.148 8 L CA 1.274 56.088 54.840 -0.043 0.000 0.825 8 L CB -0.661 41.382 42.059 -0.026 0.000 0.937 8 L HN 1.000 nan 8.230 nan 0.000 0.450 9 T N -4.821 109.718 114.554 -0.026 0.000 3.086 9 T HA 0.274 4.619 4.350 -0.008 0.000 0.250 9 T C 1.394 176.080 174.700 -0.023 0.000 1.074 9 T CA 0.419 62.507 62.100 -0.020 0.000 0.988 9 T CB 0.742 69.603 68.868 -0.011 0.000 0.988 9 T HN 0.395 nan 8.240 nan 0.000 0.530 10 G N 1.317 110.098 108.800 -0.032 0.000 2.175 10 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.244 10 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.244 10 G C -0.061 174.828 174.900 -0.019 0.000 0.982 10 G CA 0.158 45.238 45.100 -0.032 0.000 0.641 10 G HN 0.823 nan 8.290 nan 0.000 0.527 11 K N 0.792 121.187 120.400 -0.009 0.000 2.185 11 K HA 0.561 4.876 4.320 -0.008 0.000 0.271 11 K C -0.443 176.168 176.600 0.018 0.000 1.013 11 K CA 0.082 56.371 56.287 0.004 0.000 0.943 11 K CB 0.509 33.014 32.500 0.008 0.000 0.998 11 K HN 0.038 nan 8.250 nan 0.000 0.468 12 T N 4.372 118.943 114.554 0.028 0.000 2.786 12 T HA 0.421 4.766 4.350 -0.008 0.000 0.283 12 T C -0.299 174.454 174.700 0.088 0.000 0.992 12 T CA -0.573 61.563 62.100 0.059 0.000 0.954 12 T CB 0.411 69.298 68.868 0.032 0.000 0.934 12 T HN 0.415 nan 8.240 nan 0.000 0.440 13 I N 2.774 123.413 120.570 0.115 0.000 2.377 13 I HA 0.367 4.532 4.170 -0.008 0.000 0.293 13 I C 0.295 176.505 176.117 0.156 0.000 0.987 13 I CA -0.692 60.671 61.300 0.105 0.000 1.185 13 I CB 1.752 39.793 38.000 0.067 0.000 1.341 13 I HN 0.465 nan 8.210 nan 0.000 0.455 14 T N 7.159 121.795 114.554 0.136 0.000 2.771 14 T HA 0.647 4.992 4.350 -0.008 0.000 0.281 14 T C -0.256 174.437 174.700 -0.013 0.000 0.982 14 T CA -0.469 61.692 62.100 0.102 0.000 0.978 14 T CB 1.010 69.986 68.868 0.180 0.000 0.930 14 T HN 0.278 nan 8.240 nan 0.000 0.447 15 L N 2.250 123.412 121.223 -0.101 0.000 2.354 15 L HA 0.661 4.996 4.340 -0.008 0.000 0.269 15 L C -0.208 176.588 176.870 -0.124 0.000 1.005 15 L CA -1.171 53.616 54.840 -0.089 0.000 0.819 15 L CB 2.153 44.166 42.059 -0.076 0.000 1.311 15 L HN 0.467 nan 8.230 nan 0.000 0.423 16 E N 2.031 122.181 120.200 -0.083 0.000 2.133 16 E HA 0.562 4.907 4.350 -0.008 0.000 0.274 16 E C -1.134 175.423 176.600 -0.072 0.000 0.930 16 E CA -0.519 55.832 56.400 -0.082 0.000 0.770 16 E CB 1.485 31.152 29.700 -0.054 0.000 1.104 16 E HN 0.382 nan 8.360 nan 0.000 0.403 17 V N 0.742 120.607 119.914 -0.082 0.000 3.167 17 V HA 0.684 4.799 4.120 -0.008 0.000 0.310 17 V C -0.537 175.521 176.094 -0.060 0.000 1.207 17 V CA -0.998 61.261 62.300 -0.068 0.000 1.059 17 V CB 2.038 33.814 31.823 -0.078 0.000 1.079 17 V HN 0.547 nan 8.190 nan 0.000 0.446 18 E N 1.010 121.181 120.200 -0.048 0.000 2.212 18 E HA 0.451 4.796 4.350 -0.008 0.000 0.270 18 E C -2.160 174.414 176.600 -0.044 0.000 0.956 18 E CA -2.015 54.360 56.400 -0.041 0.000 0.825 18 E CB 2.025 31.707 29.700 -0.031 0.000 1.167 18 E HN 0.504 nan 8.360 nan 0.000 0.400 19 P HA -0.082 nan 4.420 nan 0.000 0.216 19 P C 0.676 177.957 177.300 -0.033 0.000 1.150 19 P CA 1.280 64.356 63.100 -0.040 0.000 0.843 19 P CB 0.335 32.016 31.700 -0.033 0.000 0.787 20 S N -1.442 114.242 115.700 -0.027 0.000 2.597 20 S HA 0.068 4.533 4.470 -0.008 0.000 0.224 20 S C 0.422 175.012 174.600 -0.017 0.000 0.955 20 S CA -0.117 58.070 58.200 -0.022 0.000 0.933 20 S CB -0.666 62.522 63.200 -0.020 0.000 0.788 20 S HN 0.144 nan 8.310 nan 0.000 0.488 21 D N 3.666 124.054 120.400 -0.021 0.000 2.443 21 D HA 0.098 4.733 4.640 -0.008 0.000 0.239 21 D C 0.764 177.061 176.300 -0.005 0.000 1.136 21 D CA 0.555 54.545 54.000 -0.017 0.000 0.879 21 D CB 0.991 41.775 40.800 -0.027 0.000 1.195 21 D HN 0.309 nan 8.370 nan 0.000 0.443 22 T N -0.354 114.202 114.554 0.002 0.000 2.874 22 T HA 0.191 4.536 4.350 -0.008 0.000 0.281 22 T C 1.841 176.553 174.700 0.020 0.000 0.994 22 T CA -0.902 61.209 62.100 0.018 0.000 1.015 22 T CB 0.829 69.706 68.868 0.016 0.000 1.028 22 T HN 0.133 nan 8.240 nan 0.000 0.523 23 I N 0.716 121.311 120.570 0.041 0.000 2.361 23 I HA -0.102 4.063 4.170 -0.008 0.000 0.251 23 I C 2.461 178.585 176.117 0.012 0.000 1.133 23 I CA 1.329 62.645 61.300 0.026 0.000 1.413 23 I CB -1.473 36.552 38.000 0.042 0.000 1.073 23 I HN 0.806 nan 8.210 nan 0.000 0.424 24 E N 0.692 120.901 120.200 0.016 0.000 2.077 24 E HA -0.221 4.124 4.350 -0.008 0.000 0.193 24 E C 1.894 178.495 176.600 0.003 0.000 0.989 24 E CA 1.133 57.538 56.400 0.009 0.000 0.800 24 E CB -0.098 29.609 29.700 0.011 0.000 0.746 24 E HN 0.474 nan 8.360 nan 0.000 0.452 25 N N 0.385 119.085 118.700 0.000 0.000 2.104 25 N HA -0.136 4.599 4.740 -0.008 0.000 0.190 25 N C 1.903 177.407 175.510 -0.010 0.000 1.024 25 N CA 0.893 53.940 53.050 -0.006 0.000 0.853 25 N CB -0.431 38.050 38.487 -0.009 0.000 1.008 25 N HN 0.004 nan 8.380 nan 0.000 0.424 26 V N 1.529 121.436 119.914 -0.013 0.000 2.343 26 V HA -0.204 3.911 4.120 -0.008 0.000 0.247 26 V C 2.153 178.239 176.094 -0.012 0.000 1.051 26 V CA 1.480 63.768 62.300 -0.019 0.000 1.036 26 V CB -0.389 31.417 31.823 -0.028 0.000 0.654 26 V HN 0.320 nan 8.190 nan 0.000 0.451 27 K N 0.340 120.736 120.400 -0.006 0.000 2.063 27 K HA -0.171 4.144 4.320 -0.008 0.000 0.208 27 K C 2.317 178.916 176.600 -0.001 0.000 1.048 27 K CA 1.551 57.837 56.287 -0.002 0.000 0.928 27 K CB -0.460 32.041 32.500 0.001 0.000 0.713 27 K HN 0.481 nan 8.250 nan 0.000 0.442 28 A N 1.889 124.707 122.820 -0.002 0.000 1.933 28 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 28 A C 1.875 179.457 177.584 -0.003 0.000 1.175 28 A CA 1.567 53.603 52.037 -0.002 0.000 0.628 28 A CB -0.277 18.721 19.000 -0.003 0.000 0.814 28 A HN 0.219 nan 8.150 nan 0.000 0.444 29 K N -0.524 119.873 120.400 -0.006 0.000 2.097 29 K HA 0.033 4.348 4.320 -0.008 0.000 0.205 29 K C 1.720 178.318 176.600 -0.003 0.000 1.050 29 K CA 1.329 57.612 56.287 -0.007 0.000 0.938 29 K CB -0.290 32.201 32.500 -0.014 0.000 0.718 29 K HN 0.525 nan 8.250 nan 0.000 0.442 30 I N 1.283 121.852 120.570 -0.001 0.000 2.394 30 I HA -0.275 3.890 4.170 -0.008 0.000 0.251 30 I C 2.786 178.906 176.117 0.005 0.000 1.136 30 I CA 1.060 62.362 61.300 0.004 0.000 1.425 30 I CB -0.208 37.795 38.000 0.006 0.000 1.079 30 I HN 0.276 nan 8.210 nan 0.000 0.425 31 Q N 1.120 120.922 119.800 0.003 0.000 2.096 31 Q HA -0.257 4.078 4.340 -0.008 0.000 0.204 31 Q C 1.621 177.623 176.000 0.003 0.000 0.982 31 Q CA 2.014 57.819 55.803 0.003 0.000 0.850 31 Q CB 0.067 28.806 28.738 0.002 0.000 0.901 31 Q HN 0.428 nan 8.270 nan 0.000 0.422 32 D N 0.239 120.640 120.400 0.002 0.000 2.117 32 D HA -0.111 4.524 4.640 -0.008 0.000 0.198 32 D C 1.686 177.988 176.300 0.004 0.000 0.982 32 D CA 1.164 55.166 54.000 0.002 0.000 0.828 32 D CB -0.002 40.798 40.800 0.001 0.000 0.967 32 D HN 0.291 nan 8.370 nan 0.000 0.464 33 K N 0.100 120.503 120.400 0.005 0.000 2.103 33 K HA -0.038 4.277 4.320 -0.008 0.000 0.204 33 K C 1.471 178.077 176.600 0.010 0.000 1.052 33 K CA 0.808 57.101 56.287 0.009 0.000 0.945 33 K CB 0.306 32.813 32.500 0.012 0.000 0.722 33 K HN 0.022 nan 8.250 nan 0.000 0.443 34 E N -1.338 118.868 120.200 0.009 0.000 2.514 34 E HA 0.085 4.430 4.350 -0.008 0.000 0.215 34 E C 0.823 177.427 176.600 0.007 0.000 0.946 34 E CA 0.497 56.902 56.400 0.009 0.000 1.038 34 E CB 1.455 31.162 29.700 0.011 0.000 1.069 34 E HN 0.394 nan 8.360 nan 0.000 0.503 35 G N 2.170 110.974 108.800 0.006 0.000 2.148 35 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.254 35 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.254 35 G C 0.314 175.217 174.900 0.004 0.000 0.981 35 G CA 0.308 45.410 45.100 0.005 0.000 0.670 35 G HN 0.247 nan 8.290 nan 0.000 0.528 36 I N 1.598 122.171 120.570 0.005 0.000 2.371 36 I HA 0.271 4.436 4.170 -0.008 0.000 0.290 36 I C -1.913 174.207 176.117 0.005 0.000 1.028 36 I CA -2.340 58.963 61.300 0.005 0.000 1.345 36 I CB 1.299 39.303 38.000 0.007 0.000 1.407 36 I HN -0.153 nan 8.210 nan 0.000 0.501 37 P HA 0.058 nan 4.420 nan 0.000 0.265 37 P C -2.056 175.247 177.300 0.005 0.000 1.193 37 P CA -0.861 62.242 63.100 0.004 0.000 0.765 37 P CB 0.203 31.906 31.700 0.004 0.000 0.823 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 1.065 178.368 177.300 0.006 0.000 1.150 38 P CA 1.509 64.612 63.100 0.005 0.000 0.843 38 P CB -0.234 31.468 31.700 0.004 0.000 0.787 39 D N -0.600 119.804 120.400 0.006 0.000 2.310 39 D HA -0.183 4.452 4.640 -0.008 0.000 0.212 39 D C 1.324 177.628 176.300 0.006 0.000 0.965 39 D CA 0.990 54.994 54.000 0.006 0.000 0.879 39 D CB -0.566 40.238 40.800 0.006 0.000 0.921 39 D HN 0.312 nan 8.370 nan 0.000 0.510 40 Q N -0.281 119.523 119.800 0.006 0.000 2.319 40 Q HA 0.118 4.453 4.340 -0.008 0.000 0.202 40 Q C 0.216 176.220 176.000 0.007 0.000 0.896 40 Q CA -0.009 55.797 55.803 0.006 0.000 0.942 40 Q CB 0.640 29.381 28.738 0.005 0.000 1.083 40 Q HN 0.406 nan 8.270 nan 0.000 0.510 41 Q N 0.788 120.592 119.800 0.007 0.000 2.230 41 Q HA 0.475 4.810 4.340 -0.008 0.000 0.253 41 Q C -0.703 175.302 176.000 0.008 0.000 0.919 41 Q CA -0.393 55.415 55.803 0.009 0.000 0.908 41 Q CB 1.418 30.160 28.738 0.008 0.000 1.245 41 Q HN -0.171 nan 8.270 nan 0.000 0.437 42 R N 2.153 122.660 120.500 0.010 0.000 2.502 42 R HA 0.468 4.803 4.340 -0.008 0.000 0.300 42 R C -1.837 174.470 176.300 0.012 0.000 0.984 42 R CA -0.271 55.834 56.100 0.008 0.000 0.882 42 R CB 0.871 31.177 30.300 0.010 0.000 1.180 42 R HN 0.590 nan 8.270 nan 0.000 0.444 43 L N 5.062 126.283 121.223 -0.003 0.000 2.317 43 L HA 0.618 4.953 4.340 -0.008 0.000 0.281 43 L C -0.370 176.489 176.870 -0.018 0.000 1.024 43 L CA -0.914 53.925 54.840 -0.002 0.000 0.810 43 L CB 1.472 43.516 42.059 -0.025 0.000 1.240 43 L HN 0.429 nan 8.230 nan 0.000 0.427 44 I N 2.722 123.304 120.570 0.020 0.000 2.608 44 I HA 0.434 4.599 4.170 -0.008 0.000 0.295 44 I C -1.028 175.117 176.117 0.047 0.000 1.049 44 I CA -0.492 60.813 61.300 0.009 0.000 1.063 44 I CB 2.022 40.041 38.000 0.032 0.000 1.248 44 I HN 0.375 nan 8.210 nan 0.000 0.424 45 F N 4.724 124.574 119.950 -0.168 0.000 2.585 45 F HA 0.650 5.176 4.527 -0.003 0.000 0.319 45 F C 0.551 176.278 175.800 -0.123 0.000 1.165 45 F CA -0.623 57.279 58.000 -0.164 0.000 0.949 45 F CB 1.649 40.557 39.000 -0.153 0.000 1.218 45 F HN 0.742 nan 8.300 nan 0.000 0.453 46 A N 3.964 126.326 122.820 -0.763 0.000 2.704 46 A HA 0.146 4.461 4.320 -0.008 0.000 0.299 46 A C 1.773 179.177 177.584 -0.300 0.000 1.507 46 A CA 1.613 53.276 52.037 -0.623 0.000 0.776 46 A CB -2.122 16.355 19.000 -0.871 0.000 1.027 46 A HN 2.756 nan 8.150 nan 0.000 0.475 47 G N -1.892 106.790 108.800 -0.197 0.000 2.212 47 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.266 47 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.266 47 G C 0.149 175.011 174.900 -0.063 0.000 0.978 47 G CA 1.133 46.174 45.100 -0.098 0.000 0.632 47 G HN 1.228 nan 8.290 nan 0.000 0.537 48 K N 1.009 121.366 120.400 -0.072 0.000 2.201 48 K HA 0.428 4.743 4.320 -0.008 0.000 0.278 48 K C 0.329 176.888 176.600 -0.068 0.000 1.027 48 K CA -0.391 55.877 56.287 -0.032 0.000 0.909 48 K CB 1.039 33.553 32.500 0.023 0.000 1.062 48 K HN 0.323 nan 8.250 nan 0.000 0.465 49 Q N 3.008 122.781 119.800 -0.045 0.000 2.288 49 Q HA 0.184 4.519 4.340 -0.008 0.000 0.258 49 Q C -0.450 175.470 176.000 -0.132 0.000 0.957 49 Q CA -0.217 55.550 55.803 -0.060 0.000 0.919 49 Q CB 0.729 29.459 28.738 -0.013 0.000 1.185 49 Q HN 0.345 nan 8.270 nan 0.000 0.408 50 L N 2.891 123.982 121.223 -0.220 0.000 2.305 50 L HA 0.253 4.588 4.340 -0.008 0.000 0.281 50 L C 0.319 177.151 176.870 -0.063 0.000 1.085 50 L CA -0.237 54.389 54.840 -0.357 0.000 0.813 50 L CB 0.448 42.252 42.059 -0.425 0.000 1.157 50 L HN 0.476 nan 8.230 nan 0.000 0.436 51 E N 1.776 122.044 120.200 0.112 0.000 2.283 51 E HA 0.038 4.383 4.350 -0.008 0.000 0.278 51 E C -0.137 176.531 176.600 0.114 0.000 1.027 51 E CA -0.700 55.777 56.400 0.128 0.000 0.843 51 E CB 1.408 31.209 29.700 0.169 0.000 1.062 51 E HN 0.492 nan 8.360 nan 0.000 0.401 52 D N 2.705 123.144 120.400 0.065 0.000 2.133 52 D HA -0.157 4.478 4.640 -0.008 0.000 0.192 52 D C 1.762 178.095 176.300 0.054 0.000 1.001 52 D CA 1.545 55.574 54.000 0.048 0.000 0.844 52 D CB -0.281 40.537 40.800 0.031 0.000 0.944 52 D HN 0.701 nan 8.370 nan 0.000 0.447 53 G N -0.119 108.713 108.800 0.053 0.000 2.848 53 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.208 53 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.208 53 G C 0.776 175.701 174.900 0.041 0.000 1.152 53 G CA -0.089 45.035 45.100 0.039 0.000 0.789 53 G HN 0.018 nan 8.290 nan 0.000 0.531 54 R N 0.093 120.640 120.500 0.079 0.000 2.607 54 R HA 0.481 4.816 4.340 -0.008 0.000 0.261 54 R C 0.360 176.707 176.300 0.079 0.000 1.051 54 R CA -0.217 55.918 56.100 0.059 0.000 1.110 54 R CB 0.590 30.935 30.300 0.075 0.000 1.158 54 R HN 0.201 nan 8.270 nan 0.000 0.543 55 T N -2.545 112.023 114.554 0.023 0.000 2.944 55 T HA 0.337 4.682 4.350 -0.008 0.000 0.284 55 T C 1.738 176.487 174.700 0.082 0.000 1.010 55 T CA -0.860 61.259 62.100 0.032 0.000 1.025 55 T CB 0.796 69.657 68.868 -0.012 0.000 1.079 55 T HN 0.411 nan 8.240 nan 0.000 0.516 56 L N 1.142 122.395 121.223 0.051 0.000 2.083 56 L HA -0.103 4.232 4.340 -0.008 0.000 0.209 56 L C 3.138 180.022 176.870 0.023 0.000 1.083 56 L CA 1.707 56.570 54.840 0.037 0.000 0.752 56 L CB -0.826 41.204 42.059 -0.049 0.000 0.899 56 L HN 0.944 nan 8.230 nan 0.000 0.433 57 S N -1.205 114.487 115.700 -0.012 0.000 2.399 57 S HA -0.184 4.281 4.470 -0.008 0.000 0.231 57 S C 1.512 176.085 174.600 -0.045 0.000 1.022 57 S CA 1.159 59.343 58.200 -0.025 0.000 0.983 57 S CB -0.418 62.764 63.200 -0.031 0.000 0.803 57 S HN 0.370 nan 8.310 nan 0.000 0.480 58 D N 0.854 121.191 120.400 -0.105 0.000 2.218 58 D HA -0.058 4.577 4.640 -0.008 0.000 0.204 58 D C 0.710 176.812 176.300 -0.331 0.000 0.976 58 D CA 1.085 54.931 54.000 -0.256 0.000 0.853 58 D CB -0.281 40.271 40.800 -0.413 0.000 0.939 58 D HN 0.662 nan 8.370 nan 0.000 0.481 59 Y N -0.243 120.066 120.300 0.014 0.000 2.524 59 Y HA 0.212 4.756 4.550 -0.009 0.000 0.266 59 Y C 0.403 176.367 175.900 0.108 0.000 1.180 59 Y CA -0.335 57.808 58.100 0.071 0.000 1.244 59 Y CB -0.300 38.212 38.460 0.088 0.000 1.125 59 Y HN -0.143 nan 8.280 nan 0.000 0.524 60 N N 0.663 119.448 118.700 0.142 0.000 2.747 60 N HA -0.212 4.523 4.740 -0.008 0.000 0.249 60 N C -0.698 174.864 175.510 0.086 0.000 1.107 60 N CA 0.014 53.137 53.050 0.121 0.000 0.707 60 N CB -1.005 37.582 38.487 0.166 0.000 1.054 60 N HN 0.280 nan 8.380 nan 0.000 0.555 61 I N 1.697 122.212 120.570 -0.092 0.000 2.471 61 I HA 0.006 4.171 4.170 -0.008 0.000 0.286 61 I C 0.983 176.995 176.117 -0.176 0.000 1.079 61 I CA 0.253 61.320 61.300 -0.388 0.000 1.398 61 I CB 0.695 38.367 38.000 -0.547 0.000 1.403 61 I HN 0.171 nan 8.210 nan 0.000 0.530 62 Q N 5.625 125.352 119.800 -0.121 0.000 2.814 62 Q HA 0.512 4.847 4.340 -0.008 0.000 0.283 62 Q C -0.875 175.086 176.000 -0.065 0.000 1.071 62 Q CA -1.377 54.392 55.803 -0.057 0.000 0.849 62 Q CB 0.838 29.579 28.738 0.005 0.000 1.437 62 Q HN 0.427 nan 8.270 nan 0.000 0.492 63 K N 0.095 120.470 120.400 -0.043 0.000 2.524 63 K HA 0.005 4.320 4.320 -0.008 0.000 0.279 63 K C -0.641 175.950 176.600 -0.015 0.000 0.993 63 K CA 0.453 56.710 56.287 -0.049 0.000 1.030 63 K CB 0.206 32.691 32.500 -0.026 0.000 0.891 63 K HN 0.751 nan 8.250 nan 0.000 0.488 64 E N -0.316 119.849 120.200 -0.059 0.000 3.496 64 E HA -0.189 4.156 4.350 -0.008 0.000 0.300 64 E C -0.895 175.813 176.600 0.180 0.000 0.877 64 E CA 1.373 57.824 56.400 0.084 0.000 1.050 64 E CB -1.872 27.958 29.700 0.217 0.000 1.532 64 E HN 0.675 nan 8.360 nan 0.000 0.447 65 S N -0.012 115.720 115.700 0.054 0.000 2.585 65 S HA 0.443 4.908 4.470 -0.008 0.000 0.273 65 S C 0.348 175.053 174.600 0.175 0.000 1.339 65 S CA -0.059 58.213 58.200 0.120 0.000 1.028 65 S CB 1.252 64.414 63.200 -0.063 0.000 0.906 65 S HN 0.161 nan 8.310 nan 0.000 0.528 66 T N 3.172 117.885 114.554 0.264 0.000 2.807 66 T HA 0.535 4.880 4.350 -0.008 0.000 0.279 66 T C -0.488 174.338 174.700 0.210 0.000 0.993 66 T CA -0.497 61.759 62.100 0.260 0.000 0.970 66 T CB 0.376 69.394 68.868 0.252 0.000 0.950 66 T HN 0.330 nan 8.240 nan 0.000 0.441 67 L N 3.026 124.349 121.223 0.166 0.000 2.330 67 L HA 0.585 4.920 4.340 -0.008 0.000 0.271 67 L C -0.311 176.689 176.870 0.217 0.000 1.013 67 L CA -1.252 53.667 54.840 0.131 0.000 0.816 67 L CB 1.301 43.397 42.059 0.061 0.000 1.287 67 L HN 0.538 nan 8.230 nan 0.000 0.435 68 H N 2.028 121.148 119.070 0.084 0.000 2.458 68 H HA 0.494 5.043 4.556 -0.012 0.000 0.330 68 H C -0.835 174.512 175.328 0.032 0.000 1.111 68 H CA -0.700 55.379 56.048 0.051 0.000 1.245 68 H CB 2.098 31.881 29.762 0.036 0.000 1.456 68 H HN 0.239 nan 8.280 nan 0.000 0.488 69 L N 4.528 125.833 121.223 0.137 0.000 2.313 69 L HA 0.475 4.810 4.340 -0.008 0.000 0.283 69 L C -0.607 176.290 176.870 0.044 0.000 1.013 69 L CA -0.685 54.198 54.840 0.072 0.000 0.816 69 L CB 0.802 42.891 42.059 0.050 0.000 1.236 69 L HN 0.444 nan 8.230 nan 0.000 0.419 70 V N 2.879 122.815 119.914 0.037 0.000 3.046 70 V HA 0.656 4.771 4.120 -0.008 0.000 0.316 70 V C -0.120 175.983 176.094 0.015 0.000 1.104 70 V CA -0.953 61.360 62.300 0.021 0.000 1.006 70 V CB 1.669 33.507 31.823 0.024 0.000 1.058 70 V HN 0.766 nan 8.190 nan 0.000 0.440 71 L N 1.518 122.746 121.223 0.009 0.000 2.492 71 L HA 0.872 5.207 4.340 -0.008 0.000 0.263 71 L C 0.289 177.163 176.870 0.007 0.000 1.062 71 L CA -0.947 53.898 54.840 0.007 0.000 0.817 71 L CB 1.675 43.737 42.059 0.004 0.000 1.441 71 L HN 1.066 nan 8.230 nan 0.000 0.493 72 R N 0.000 120.504 120.500 0.006 0.000 2.786 72 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 72 R CA 0.000 56.103 56.100 0.006 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535