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 3eec_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.237 176.300 -0.104 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.088 0.000 0.000 2 Q N 1.917 121.623 119.800 -0.156 0.000 2.507 2 Q HA 0.624 4.964 4.340 0.000 0.000 0.242 2 Q C -2.127 173.657 176.000 -0.361 0.000 0.911 2 Q CA -0.599 55.072 55.803 -0.220 0.000 1.019 2 Q CB 2.119 30.735 28.738 -0.203 0.000 1.523 2 Q HN 0.760 nan 8.270 nan 0.000 0.459 3 I N -0.889 119.458 120.570 -0.372 0.000 3.206 3 I HA 0.721 4.891 4.170 0.000 0.000 0.313 3 I C -1.236 174.593 176.117 -0.480 0.000 1.103 3 I CA -1.278 59.739 61.300 -0.472 0.000 0.985 3 I CB 2.023 39.849 38.000 -0.290 0.000 1.240 3 I HN 0.460 nan 8.210 nan 0.000 0.464 4 F N 1.116 121.029 119.950 -0.062 0.000 2.507 4 F HA 0.709 5.236 4.527 -0.000 0.000 0.327 4 F C -0.400 175.365 175.800 -0.059 0.000 1.068 4 F CA -1.207 56.764 58.000 -0.049 0.000 0.965 4 F CB 2.301 41.277 39.000 -0.040 0.000 1.192 4 F HN 0.071 nan 8.300 nan 0.000 0.476 5 V N 2.814 122.834 119.914 0.177 0.000 2.447 5 V HA 0.223 4.343 4.120 0.000 0.000 0.292 5 V C -0.423 175.714 176.094 0.073 0.000 1.021 5 V CA -1.226 61.123 62.300 0.082 0.000 0.850 5 V CB 1.504 33.358 31.823 0.052 0.000 1.005 5 V HN 0.540 nan 8.190 nan 0.000 0.426 6 K N 2.960 123.400 120.400 0.068 0.000 2.079 6 K HA 0.139 4.459 4.320 0.000 0.000 0.255 6 K C 0.615 177.288 176.600 0.121 0.000 1.114 6 K CA 0.202 56.564 56.287 0.125 0.000 1.056 6 K CB 0.441 33.154 32.500 0.355 0.000 1.176 6 K HN 0.761 nan 8.250 nan 0.000 0.353 7 T N 1.659 116.257 114.554 0.074 0.000 2.681 7 T HA 0.222 4.572 4.350 0.000 0.000 0.333 7 T C 1.133 175.862 174.700 0.049 0.000 1.049 7 T CA -0.426 61.707 62.100 0.054 0.000 1.002 7 T CB 0.442 69.332 68.868 0.036 0.000 1.161 7 T HN 0.337 nan 8.240 nan 0.000 0.519 8 L N 0.384 121.626 121.223 0.032 0.000 2.598 8 L HA 0.232 4.572 4.340 0.000 0.000 0.202 8 L C 1.823 178.704 176.870 0.019 0.000 1.190 8 L CA 0.255 55.108 54.840 0.023 0.000 0.869 8 L CB -0.262 41.806 42.059 0.015 0.000 1.529 8 L HN 1.100 nan 8.230 nan 0.000 0.520 9 T N -3.057 111.504 114.554 0.012 0.000 4.881 9 T HA -0.270 4.080 4.350 0.000 0.000 0.318 9 T C 1.096 175.801 174.700 0.010 0.000 1.054 9 T CA 1.195 63.300 62.100 0.008 0.000 2.138 9 T CB -2.399 66.473 68.868 0.007 0.000 2.039 9 T HN 1.527 nan 8.240 nan 0.000 0.926 10 G N 1.083 109.892 108.800 0.015 0.000 2.530 10 G HA2 -0.432 3.528 3.960 0.000 0.000 0.247 10 G HA3 -0.432 3.528 3.960 0.000 0.000 0.247 10 G C 0.503 175.415 174.900 0.020 0.000 1.067 10 G CA 1.264 46.375 45.100 0.018 0.000 0.650 10 G HN 0.998 nan 8.290 nan 0.000 0.531 11 K N -0.084 120.324 120.400 0.012 0.000 2.410 11 K HA 0.468 4.788 4.320 0.000 0.000 0.259 11 K C 0.482 177.088 176.600 0.010 0.000 1.099 11 K CA 1.073 57.363 56.287 0.005 0.000 0.844 11 K CB -0.013 32.488 32.500 0.002 0.000 1.096 11 K HN 0.392 nan 8.250 nan 0.000 0.504 12 T N -0.342 114.211 114.554 -0.001 0.000 3.128 12 T HA 0.449 4.799 4.350 0.000 0.000 0.363 12 T C -1.930 172.774 174.700 0.007 0.000 1.610 12 T CA -0.876 61.227 62.100 0.005 0.000 1.126 12 T CB 0.477 69.332 68.868 -0.022 0.000 1.416 12 T HN 0.425 nan 8.240 nan 0.000 0.480 13 I N 1.472 122.070 120.570 0.046 0.000 2.740 13 I HA 0.850 5.020 4.170 0.000 0.000 0.303 13 I C 0.446 176.660 176.117 0.163 0.000 1.044 13 I CA -0.835 60.508 61.300 0.072 0.000 1.064 13 I CB 1.724 39.754 38.000 0.051 0.000 1.249 13 I HN 0.684 nan 8.210 nan 0.000 0.433 14 T N 3.094 117.773 114.554 0.207 0.000 2.902 14 T HA 0.859 5.209 4.350 0.000 0.000 0.280 14 T C -0.422 174.338 174.700 0.099 0.000 0.992 14 T CA -0.663 61.619 62.100 0.304 0.000 1.015 14 T CB 0.924 70.022 68.868 0.383 0.000 1.044 14 T HN 0.647 nan 8.240 nan 0.000 0.520 15 L N 0.649 121.873 121.223 0.002 0.000 2.466 15 L HA 0.550 4.890 4.340 0.000 0.000 0.258 15 L C -0.892 175.935 176.870 -0.071 0.000 0.973 15 L CA -1.129 53.691 54.840 -0.032 0.000 0.826 15 L CB 2.342 44.382 42.059 -0.033 0.000 1.372 15 L HN 0.701 nan 8.230 nan 0.000 0.409 16 E N 2.368 122.537 120.200 -0.051 0.000 2.167 16 E HA 0.438 4.788 4.350 0.000 0.000 0.247 16 E C -0.854 175.714 176.600 -0.055 0.000 0.961 16 E CA -0.546 55.821 56.400 -0.056 0.000 0.797 16 E CB 0.758 30.437 29.700 -0.036 0.000 1.182 16 E HN 0.408 nan 8.360 nan 0.000 0.437 17 V N 0.265 120.136 119.914 -0.072 0.000 3.267 17 V HA 0.652 4.772 4.120 0.000 0.000 0.317 17 V C -0.011 176.048 176.094 -0.058 0.000 1.131 17 V CA -0.800 61.461 62.300 -0.065 0.000 1.031 17 V CB 1.625 33.399 31.823 -0.082 0.000 1.159 17 V HN 0.488 nan 8.190 nan 0.000 0.454 18 E N 0.831 121.000 120.200 -0.050 0.000 2.212 18 E HA 0.396 4.746 4.350 0.000 0.000 0.268 18 E C -2.189 174.385 176.600 -0.042 0.000 0.902 18 E CA -1.912 54.463 56.400 -0.042 0.000 0.779 18 E CB 2.279 31.961 29.700 -0.030 0.000 1.172 18 E HN 0.490 nan 8.360 nan 0.000 0.409 19 P HA -0.220 nan 4.420 nan 0.000 0.218 19 P C 0.677 177.962 177.300 -0.023 0.000 1.154 19 P CA 1.488 64.568 63.100 -0.033 0.000 0.872 19 P CB 0.254 31.938 31.700 -0.026 0.000 0.790 20 S N -2.111 113.578 115.700 -0.018 0.000 2.556 20 S HA 0.040 4.510 4.470 0.000 0.000 0.216 20 S C 0.418 175.014 174.600 -0.007 0.000 0.970 20 S CA -0.128 58.066 58.200 -0.009 0.000 0.912 20 S CB -0.639 62.557 63.200 -0.007 0.000 0.790 20 S HN 0.167 nan 8.310 nan 0.000 0.504 21 D N 4.047 124.437 120.400 -0.017 0.000 2.531 21 D HA 0.018 4.658 4.640 0.000 0.000 0.239 21 D C 0.638 176.934 176.300 -0.008 0.000 1.144 21 D CA 0.657 54.647 54.000 -0.017 0.000 0.869 21 D CB 0.816 41.597 40.800 -0.031 0.000 1.160 21 D HN 0.324 nan 8.370 nan 0.000 0.484 22 T N 0.435 114.990 114.554 0.001 0.000 2.899 22 T HA 0.113 4.463 4.350 0.000 0.000 0.295 22 T C 2.022 176.724 174.700 0.002 0.000 1.033 22 T CA -1.000 61.110 62.100 0.016 0.000 1.084 22 T CB 0.863 69.743 68.868 0.019 0.000 0.979 22 T HN 0.157 nan 8.240 nan 0.000 0.532 23 I N 0.642 121.218 120.570 0.010 0.000 2.236 23 I HA -0.181 3.989 4.170 0.000 0.000 0.249 23 I C 2.459 178.565 176.117 -0.019 0.000 1.102 23 I CA 1.654 62.939 61.300 -0.024 0.000 1.365 23 I CB -1.668 36.313 38.000 -0.033 0.000 1.051 23 I HN 0.829 nan 8.210 nan 0.000 0.420 24 E N 1.678 121.876 120.200 -0.003 0.000 2.051 24 E HA -0.213 4.137 4.350 0.000 0.000 0.192 24 E C 1.869 178.464 176.600 -0.008 0.000 0.991 24 E CA 1.738 58.136 56.400 -0.003 0.000 0.799 24 E CB -0.230 29.473 29.700 0.004 0.000 0.748 24 E HN 0.445 nan 8.360 nan 0.000 0.449 25 N N -0.625 118.070 118.700 -0.009 0.000 2.149 25 N HA -0.130 4.610 4.740 0.000 0.000 0.188 25 N C 1.653 177.152 175.510 -0.019 0.000 1.019 25 N CA 1.391 54.433 53.050 -0.012 0.000 0.857 25 N CB -0.167 38.312 38.487 -0.013 0.000 0.997 25 N HN 0.058 nan 8.380 nan 0.000 0.426 26 V N 0.796 120.694 119.914 -0.026 0.000 2.379 26 V HA -0.166 3.954 4.120 0.000 0.000 0.245 26 V C 2.050 178.127 176.094 -0.027 0.000 1.044 26 V CA 1.423 63.701 62.300 -0.036 0.000 1.036 26 V CB -0.363 31.427 31.823 -0.056 0.000 0.664 26 V HN 0.282 nan 8.190 nan 0.000 0.453 27 K N 0.570 120.957 120.400 -0.023 0.000 2.026 27 K HA -0.115 4.205 4.320 0.000 0.000 0.208 27 K C 2.236 178.831 176.600 -0.009 0.000 1.048 27 K CA 1.522 57.800 56.287 -0.015 0.000 0.929 27 K CB -0.478 32.015 32.500 -0.011 0.000 0.713 27 K HN 0.444 nan 8.250 nan 0.000 0.439 28 A N 1.544 124.359 122.820 -0.009 0.000 2.186 28 A HA -0.174 4.146 4.320 0.000 0.000 0.219 28 A C 1.641 179.221 177.584 -0.007 0.000 1.159 28 A CA 1.386 53.419 52.037 -0.006 0.000 0.680 28 A CB -0.239 18.758 19.000 -0.006 0.000 0.787 28 A HN 0.221 nan 8.150 nan 0.000 0.467 29 K N -0.915 119.479 120.400 -0.010 0.000 2.314 29 K HA 0.235 4.555 4.320 0.000 0.000 0.198 29 K C 1.355 177.952 176.600 -0.004 0.000 1.045 29 K CA 0.578 56.860 56.287 -0.009 0.000 0.988 29 K CB 0.011 32.502 32.500 -0.016 0.000 0.783 29 K HN 0.524 nan 8.250 nan 0.000 0.484 30 I N 0.928 121.495 120.570 -0.004 0.000 2.703 30 I HA -0.164 4.006 4.170 0.000 0.000 0.259 30 I C 2.484 178.603 176.117 0.003 0.000 1.151 30 I CA 0.723 62.025 61.300 0.002 0.000 1.470 30 I CB 0.033 38.034 38.000 0.003 0.000 1.112 30 I HN 0.166 nan 8.210 nan 0.000 0.437 31 Q N 1.157 120.958 119.800 0.001 0.000 2.500 31 Q HA -0.126 4.214 4.340 0.000 0.000 0.213 31 Q C -0.577 175.425 176.000 0.002 0.000 0.974 31 Q CA 0.881 56.685 55.803 0.002 0.000 0.918 31 Q CB 0.131 28.870 28.738 0.001 0.000 0.980 31 Q HN 0.381 nan 8.270 nan 0.000 0.505 32 D N 0.682 121.084 120.400 0.002 0.000 2.381 32 D HA 0.125 4.765 4.640 0.000 0.000 0.235 32 D C -0.414 175.888 176.300 0.004 0.000 1.068 32 D CA -0.113 53.889 54.000 0.002 0.000 0.832 32 D CB 1.214 42.014 40.800 0.000 0.000 1.101 32 D HN 0.232 nan 8.370 nan 0.000 0.515 33 K N 1.369 121.772 120.400 0.005 0.000 3.533 33 K HA -0.200 4.120 4.320 0.000 0.000 0.289 33 K C -0.279 176.327 176.600 0.009 0.000 1.317 33 K CA 0.964 57.255 56.287 0.007 0.000 0.967 33 K CB -0.812 31.694 32.500 0.009 0.000 1.323 33 K HN 0.350 nan 8.250 nan 0.000 0.477 34 E N -1.142 119.063 120.200 0.008 0.000 2.583 34 E HA 0.177 4.527 4.350 0.000 0.000 0.204 34 E C 1.337 177.941 176.600 0.007 0.000 0.860 34 E CA 1.190 57.596 56.400 0.009 0.000 1.473 34 E CB 1.084 30.791 29.700 0.012 0.000 1.469 34 E HN 0.553 nan 8.360 nan 0.000 0.788 35 G N 1.449 110.253 108.800 0.006 0.000 2.493 35 G HA2 -0.235 3.725 3.960 0.000 0.000 0.206 35 G HA3 -0.235 3.725 3.960 0.000 0.000 0.206 35 G C 0.145 175.047 174.900 0.004 0.000 1.109 35 G CA -0.040 45.063 45.100 0.005 0.000 0.689 35 G HN 0.109 nan 8.290 nan 0.000 0.516 36 I N 4.583 125.156 120.570 0.005 0.000 2.845 36 I HA 0.267 4.437 4.170 0.000 0.000 0.290 36 I C -1.802 174.317 176.117 0.004 0.000 1.202 36 I CA -1.186 60.117 61.300 0.005 0.000 1.406 36 I CB 0.223 38.227 38.000 0.007 0.000 1.383 36 I HN 0.002 nan 8.210 nan 0.000 0.549 37 P HA 0.060 nan 4.420 nan 0.000 0.268 37 P C -1.891 175.411 177.300 0.002 0.000 1.205 37 P CA -0.936 62.166 63.100 0.002 0.000 0.771 37 P CB 0.211 31.913 31.700 0.002 0.000 0.858 38 P HA -0.248 nan 4.420 nan 0.000 0.218 38 P C 0.592 177.893 177.300 0.002 0.000 1.154 38 P CA 1.669 64.769 63.100 0.000 0.000 0.872 38 P CB -0.118 31.582 31.700 0.000 0.000 0.790 39 D N -1.620 118.782 120.400 0.003 0.000 2.378 39 D HA -0.077 4.563 4.640 0.000 0.000 0.227 39 D C 1.481 177.784 176.300 0.004 0.000 1.012 39 D CA 0.809 54.812 54.000 0.004 0.000 0.905 39 D CB -0.248 40.555 40.800 0.004 0.000 0.895 39 D HN 0.386 nan 8.370 nan 0.000 0.532 40 Q N -0.478 119.324 119.800 0.004 0.000 2.217 40 Q HA 0.156 4.496 4.340 0.000 0.000 0.217 40 Q C 0.021 176.024 176.000 0.004 0.000 0.844 40 Q CA -0.059 55.746 55.803 0.004 0.000 0.957 40 Q CB 0.957 29.697 28.738 0.004 0.000 1.127 40 Q HN 0.275 nan 8.270 nan 0.000 0.503 41 Q N 0.841 120.643 119.800 0.004 0.000 2.230 41 Q HA 0.480 4.820 4.340 0.000 0.000 0.253 41 Q C -0.672 175.330 176.000 0.003 0.000 0.919 41 Q CA -0.276 55.529 55.803 0.004 0.000 0.908 41 Q CB 1.724 30.464 28.738 0.002 0.000 1.245 41 Q HN -0.069 nan 8.270 nan 0.000 0.437 42 R N 2.441 122.944 120.500 0.005 0.000 2.473 42 R HA 0.391 4.731 4.340 0.000 0.000 0.303 42 R C -1.636 174.668 176.300 0.007 0.000 1.002 42 R CA -0.271 55.831 56.100 0.004 0.000 0.884 42 R CB 0.736 31.040 30.300 0.007 0.000 1.173 42 R HN 0.576 nan 8.270 nan 0.000 0.464 43 L N 5.751 126.969 121.223 -0.007 0.000 2.275 43 L HA 0.506 4.846 4.340 0.000 0.000 0.288 43 L C -0.440 176.431 176.870 0.002 0.000 1.046 43 L CA -0.762 54.075 54.840 -0.005 0.000 0.805 43 L CB 1.357 43.390 42.059 -0.044 0.000 1.193 43 L HN 0.489 nan 8.230 nan 0.000 0.426 44 I N 4.038 124.647 120.570 0.065 0.000 2.433 44 I HA 0.407 4.577 4.170 0.000 0.000 0.292 44 I C -0.813 175.427 176.117 0.205 0.000 1.001 44 I CA -0.481 60.879 61.300 0.099 0.000 1.119 44 I CB 1.674 39.731 38.000 0.094 0.000 1.289 44 I HN 0.376 nan 8.210 nan 0.000 0.438 45 F N 5.493 125.436 119.950 -0.011 0.000 2.653 45 F HA 0.653 5.180 4.527 0.000 0.000 0.327 45 F C 0.269 176.086 175.800 0.029 0.000 1.195 45 F CA -0.669 57.330 58.000 -0.002 0.000 0.993 45 F CB 1.491 40.459 39.000 -0.054 0.000 1.259 45 F HN 0.727 nan 8.300 nan 0.000 0.478 46 A N 4.123 126.629 122.820 -0.524 0.000 2.303 46 A HA 0.219 4.540 4.320 0.000 0.000 0.286 46 A C 1.541 179.024 177.584 -0.168 0.000 1.429 46 A CA 1.331 53.098 52.037 -0.450 0.000 0.738 46 A CB -2.055 16.506 19.000 -0.733 0.000 1.149 46 A HN 2.773 nan 8.150 nan 0.000 0.364 47 G N -0.061 108.695 108.800 -0.073 0.000 2.309 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 47 G C 0.159 175.063 174.900 0.007 0.000 1.002 47 G CA 1.892 46.978 45.100 -0.022 0.000 0.786 47 G HN 2.259 nan 8.290 nan 0.000 0.511 48 K N -1.054 119.362 120.400 0.025 0.000 2.435 48 K HA 0.658 4.978 4.320 0.000 0.000 0.251 48 K C -0.668 175.966 176.600 0.057 0.000 0.954 48 K CA -1.106 55.226 56.287 0.074 0.000 0.820 48 K CB 1.730 34.322 32.500 0.154 0.000 1.292 48 K HN 0.113 nan 8.250 nan 0.000 0.436 49 Q N 3.453 123.287 119.800 0.057 0.000 2.303 49 Q HA 0.290 4.630 4.340 0.000 0.000 0.257 49 Q C -1.025 174.941 176.000 -0.056 0.000 0.941 49 Q CA -0.709 55.099 55.803 0.008 0.000 0.931 49 Q CB 0.914 29.668 28.738 0.026 0.000 1.215 49 Q HN 0.615 nan 8.270 nan 0.000 0.437 50 L N 3.862 124.942 121.223 -0.239 0.000 2.380 50 L HA 0.250 4.590 4.340 0.000 0.000 0.273 50 L C 0.309 177.085 176.870 -0.157 0.000 1.138 50 L CA -0.203 54.310 54.840 -0.545 0.000 0.832 50 L CB 0.483 42.176 42.059 -0.610 0.000 1.124 50 L HN 0.674 nan 8.230 nan 0.000 0.454 51 E N 0.445 120.657 120.200 0.020 0.000 2.166 51 E HA 0.200 4.551 4.350 0.000 0.000 0.275 51 E C -0.458 176.186 176.600 0.072 0.000 0.941 51 E CA -0.740 55.710 56.400 0.082 0.000 0.784 51 E CB 1.489 31.276 29.700 0.145 0.000 1.115 51 E HN 0.585 nan 8.360 nan 0.000 0.399 52 D N 3.455 123.876 120.400 0.035 0.000 2.218 52 D HA -0.260 4.380 4.640 0.000 0.000 0.194 52 D C 1.774 178.102 176.300 0.046 0.000 1.007 52 D CA 2.091 56.107 54.000 0.027 0.000 0.879 52 D CB -0.305 40.506 40.800 0.018 0.000 0.918 52 D HN 0.732 nan 8.370 nan 0.000 0.449 53 G N 0.491 109.328 108.800 0.062 0.000 2.421 53 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 53 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 53 G C 0.984 175.931 174.900 0.079 0.000 1.171 53 G CA 0.234 45.370 45.100 0.060 0.000 0.775 53 G HN 0.064 nan 8.290 nan 0.000 0.543 54 R N 0.439 121.024 120.500 0.142 0.000 2.822 54 R HA 0.316 4.656 4.340 0.000 0.000 0.277 54 R C 0.650 177.045 176.300 0.158 0.000 1.102 54 R CA 0.315 56.514 56.100 0.164 0.000 1.207 54 R CB -0.551 29.933 30.300 0.307 0.000 1.139 54 R HN 0.360 nan 8.270 nan 0.000 0.557 55 T N -3.021 111.612 114.554 0.132 0.000 2.940 55 T HA 0.360 4.710 4.350 0.000 0.000 0.288 55 T C 1.660 176.440 174.700 0.133 0.000 1.033 55 T CA -0.929 61.227 62.100 0.093 0.000 1.033 55 T CB 0.939 69.830 68.868 0.040 0.000 1.079 55 T HN 0.398 nan 8.240 nan 0.000 0.496 56 L N 1.295 122.551 121.223 0.055 0.000 2.187 56 L HA -0.092 4.248 4.340 0.000 0.000 0.213 56 L C 2.710 179.604 176.870 0.040 0.000 1.100 56 L CA 1.579 56.429 54.840 0.015 0.000 0.765 56 L CB -0.658 41.361 42.059 -0.067 0.000 0.904 56 L HN 0.908 nan 8.230 nan 0.000 0.437 57 S N -2.488 113.231 115.700 0.031 0.000 2.603 57 S HA -0.023 4.447 4.470 0.000 0.000 0.220 57 S C 1.096 175.708 174.600 0.020 0.000 0.967 57 S CA 0.208 58.419 58.200 0.019 0.000 0.920 57 S CB 0.015 63.216 63.200 0.002 0.000 0.773 57 S HN 0.328 nan 8.310 nan 0.000 0.529 58 D N 0.850 121.270 120.400 0.034 0.000 2.259 58 D HA 0.131 4.771 4.640 0.000 0.000 0.216 58 D C 0.424 176.656 176.300 -0.114 0.000 0.961 58 D CA 0.740 54.701 54.000 -0.065 0.000 0.878 58 D CB -0.211 40.519 40.800 -0.116 0.000 1.009 58 D HN 0.506 nan 8.370 nan 0.000 0.490 59 Y N 0.977 121.298 120.300 0.034 0.000 2.537 59 Y HA 0.173 4.723 4.550 -0.000 0.000 0.303 59 Y C 0.653 176.629 175.900 0.126 0.000 1.176 59 Y CA -0.272 57.881 58.100 0.089 0.000 1.273 59 Y CB -0.412 38.114 38.460 0.111 0.000 1.110 59 Y HN -0.104 nan 8.280 nan 0.000 0.518 60 N N 1.227 120.027 118.700 0.166 0.000 2.710 60 N HA -0.245 4.495 4.740 0.000 0.000 0.249 60 N C -0.436 175.164 175.510 0.151 0.000 1.059 60 N CA 0.554 53.687 53.050 0.138 0.000 0.720 60 N CB -0.993 37.580 38.487 0.143 0.000 0.983 60 N HN 0.412 nan 8.380 nan 0.000 0.544 61 I N 0.434 121.020 120.570 0.027 0.000 2.713 61 I HA 0.182 4.352 4.170 0.000 0.000 0.300 61 I C 0.932 176.975 176.117 -0.125 0.000 1.009 61 I CA -0.088 61.087 61.300 -0.209 0.000 1.305 61 I CB 1.353 39.063 38.000 -0.484 0.000 1.430 61 I HN 0.233 nan 8.210 nan 0.000 0.546 62 Q N 2.458 122.169 119.800 -0.148 0.000 2.854 62 Q HA 0.337 4.677 4.340 0.000 0.000 0.328 62 Q C -1.505 174.418 176.000 -0.129 0.000 0.808 62 Q CA -1.297 54.444 55.803 -0.103 0.000 0.817 62 Q CB 0.714 29.428 28.738 -0.039 0.000 1.377 62 Q HN 0.344 nan 8.270 nan 0.000 0.497 63 K N 1.186 121.519 120.400 -0.112 0.000 2.502 63 K HA -0.196 4.124 4.320 0.000 0.000 0.268 63 K C -0.292 176.204 176.600 -0.174 0.000 1.025 63 K CA 1.524 57.726 56.287 -0.142 0.000 1.139 63 K CB -0.133 32.316 32.500 -0.085 0.000 0.810 63 K HN 0.723 nan 8.250 nan 0.000 0.483 64 E N -0.363 119.624 120.200 -0.355 0.000 3.562 64 E HA -0.265 4.085 4.350 0.000 0.000 0.298 64 E C -0.639 175.834 176.600 -0.211 0.000 0.830 64 E CA 0.886 56.983 56.400 -0.504 0.000 1.013 64 E CB -0.835 28.825 29.700 -0.067 0.000 1.510 64 E HN 0.619 nan 8.360 nan 0.000 0.463 65 S N 1.250 116.863 115.700 -0.145 0.000 2.596 65 S HA 0.051 4.521 4.470 0.000 0.000 0.298 65 S C 0.144 174.727 174.600 -0.027 0.000 1.255 65 S CA 0.431 58.619 58.200 -0.021 0.000 1.083 65 S CB 0.671 63.767 63.200 -0.173 0.000 0.837 65 S HN 0.139 nan 8.310 nan 0.000 0.499 66 T N 5.562 120.213 114.554 0.162 0.000 2.743 66 T HA 0.318 4.668 4.350 0.000 0.000 0.293 66 T C -0.022 174.720 174.700 0.069 0.000 0.945 66 T CA -0.527 61.655 62.100 0.136 0.000 1.030 66 T CB 0.383 69.319 68.868 0.113 0.000 0.912 66 T HN 0.328 nan 8.240 nan 0.000 0.483 67 L N 4.640 125.865 121.223 0.003 0.000 2.892 67 L HA 0.208 4.548 4.340 0.000 0.000 0.251 67 L C 0.346 177.246 176.870 0.050 0.000 1.339 67 L CA -0.448 54.405 54.840 0.022 0.000 0.900 67 L CB -0.504 41.528 42.059 -0.045 0.000 1.246 67 L HN 0.735 nan 8.230 nan 0.000 0.524 68 H N 1.090 120.222 119.070 0.103 0.000 3.190 68 H HA -0.056 4.500 4.556 0.000 0.000 0.308 68 H C -0.026 175.328 175.328 0.044 0.000 0.972 68 H CA 0.719 56.805 56.048 0.063 0.000 1.349 68 H CB 1.171 30.968 29.762 0.058 0.000 1.267 68 H HN 0.208 nan 8.280 nan 0.000 0.584 69 L N 3.586 124.906 121.223 0.162 0.000 2.333 69 L HA 0.561 4.901 4.340 0.000 0.000 0.269 69 L C -0.974 175.930 176.870 0.056 0.000 1.010 69 L CA -0.643 54.247 54.840 0.083 0.000 0.818 69 L CB 2.069 44.164 42.059 0.060 0.000 1.306 69 L HN 0.368 nan 8.230 nan 0.000 0.430 70 V N 3.883 123.817 119.914 0.032 0.000 2.891 70 V HA 0.329 4.449 4.120 0.000 0.000 0.304 70 V C -0.887 175.214 176.094 0.011 0.000 1.171 70 V CA -0.725 61.585 62.300 0.017 0.000 0.943 70 V CB 1.846 33.675 31.823 0.010 0.000 1.037 70 V HN 0.727 nan 8.190 nan 0.000 0.427 71 L N 4.707 125.934 121.223 0.007 0.000 2.418 71 L HA 0.415 4.755 4.340 0.000 0.000 0.274 71 L C 0.401 177.274 176.870 0.004 0.000 1.135 71 L CA 0.640 55.483 54.840 0.006 0.000 0.870 71 L CB 0.273 42.334 42.059 0.004 0.000 1.154 71 L HN 0.734 nan 8.230 nan 0.000 0.462 72 R N 4.275 124.778 120.500 0.005 0.000 2.368 72 R HA 0.551 4.891 4.340 0.000 0.000 0.302 72 R C -1.193 175.109 176.300 0.004 0.000 1.002 72 R CA -0.687 55.415 56.100 0.004 0.000 0.929 72 R CB 1.016 31.319 30.300 0.005 0.000 1.073 72 R HN 0.649 nan 8.270 nan 0.000 0.464 73 L N 0.000 121.225 121.223 0.003 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.842 54.840 0.003 0.000 0.813 73 L CB 0.000 42.060 42.059 0.002 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502