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 3pt2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 1.472 121.176 119.800 -0.160 0.000 2.375 2 Q HA 0.861 5.201 4.340 -0.000 0.000 0.271 2 Q C -1.350 174.430 176.000 -0.366 0.000 1.074 2 Q CA -0.918 54.731 55.803 -0.257 0.000 0.808 2 Q CB 3.398 31.959 28.738 -0.296 0.000 1.327 2 Q HN 0.685 nan 8.270 nan 0.000 0.441 3 I N -2.362 117.970 120.570 -0.397 0.000 3.108 3 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 3 I C -1.239 174.559 176.117 -0.532 0.000 1.095 3 I CA -1.134 59.911 61.300 -0.425 0.000 1.000 3 I CB 1.638 39.514 38.000 -0.208 0.000 1.229 3 I HN 0.329 nan 8.210 nan 0.000 0.454 4 F N 2.176 122.112 119.950 -0.025 0.000 2.480 4 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 4 F C -0.170 175.607 175.800 -0.039 0.000 1.091 4 F CA -0.923 57.060 58.000 -0.028 0.000 0.972 4 F CB 2.061 41.049 39.000 -0.020 0.000 1.150 4 F HN 0.092 nan 8.300 nan 0.000 0.467 5 V N 2.885 122.879 119.914 0.133 0.000 2.444 5 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 5 V C -0.331 175.761 176.094 -0.003 0.000 1.022 5 V CA -1.234 61.090 62.300 0.041 0.000 0.850 5 V CB 1.654 33.486 31.823 0.015 0.000 0.992 5 V HN 0.644 nan 8.190 nan 0.000 0.426 6 K N 3.815 124.152 120.400 -0.105 0.000 2.284 6 K HA 0.401 4.721 4.320 -0.000 0.000 0.287 6 K C 0.593 177.138 176.600 -0.092 0.000 1.081 6 K CA -0.289 55.907 56.287 -0.152 0.000 0.910 6 K CB 0.859 33.152 32.500 -0.345 0.000 1.088 6 K HN 0.906 nan 8.250 nan 0.000 0.478 7 T N 1.113 115.643 114.554 -0.040 0.000 2.726 7 T HA 0.012 4.362 4.350 -0.000 0.000 0.294 7 T C 1.228 175.927 174.700 -0.000 0.000 1.013 7 T CA -0.724 61.369 62.100 -0.012 0.000 0.996 7 T CB 0.587 69.453 68.868 -0.004 0.000 1.016 7 T HN 0.540 nan 8.240 nan 0.000 0.529 8 L N 1.078 122.308 121.223 0.013 0.000 2.131 8 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 8 L C 2.549 179.428 176.870 0.015 0.000 1.092 8 L CA 2.502 57.355 54.840 0.021 0.000 0.759 8 L CB -1.191 40.880 42.059 0.020 0.000 0.903 8 L HN 1.046 nan 8.230 nan 0.000 0.435 9 T N -3.815 110.743 114.554 0.008 0.000 3.194 9 T HA 0.330 4.680 4.350 -0.000 0.000 0.251 9 T C 1.414 176.114 174.700 0.001 0.000 1.132 9 T CA 0.348 62.451 62.100 0.005 0.000 1.028 9 T CB -0.308 68.562 68.868 0.003 0.000 0.976 9 T HN 0.639 nan 8.240 nan 0.000 0.535 10 G N 1.313 110.112 108.800 -0.003 0.000 2.175 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 10 G C -0.015 174.871 174.900 -0.023 0.000 0.982 10 G CA 0.145 45.239 45.100 -0.011 0.000 0.641 10 G HN 0.844 nan 8.290 nan 0.000 0.527 11 K N 1.480 121.869 120.400 -0.017 0.000 2.379 11 K HA 0.435 4.755 4.320 -0.000 0.000 0.284 11 K C -0.308 176.279 176.600 -0.022 0.000 1.044 11 K CA 0.207 56.484 56.287 -0.016 0.000 0.974 11 K CB 0.215 32.711 32.500 -0.006 0.000 0.962 11 K HN 0.053 nan 8.250 nan 0.000 0.474 12 T N 6.290 120.830 114.554 -0.024 0.000 2.744 12 T HA 0.310 4.660 4.350 -0.000 0.000 0.291 12 T C 0.143 174.868 174.700 0.042 0.000 0.957 12 T CA -0.603 61.489 62.100 -0.013 0.000 1.002 12 T CB 0.026 68.856 68.868 -0.065 0.000 0.919 12 T HN 0.603 nan 8.240 nan 0.000 0.468 13 I N 0.792 121.407 120.570 0.076 0.000 2.982 13 I HA 0.851 5.021 4.170 -0.000 0.000 0.312 13 I C 0.161 176.373 176.117 0.158 0.000 1.041 13 I CA -1.023 60.331 61.300 0.091 0.000 1.053 13 I CB 2.220 40.245 38.000 0.043 0.000 1.248 13 I HN 0.518 nan 8.210 nan 0.000 0.471 14 T N 1.740 116.354 114.554 0.100 0.000 2.888 14 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 14 T C -0.632 174.036 174.700 -0.053 0.000 1.017 14 T CA -0.754 61.351 62.100 0.009 0.000 1.022 14 T CB 1.654 70.522 68.868 -0.002 0.000 1.013 14 T HN 0.598 nan 8.240 nan 0.000 0.465 15 L N 1.122 122.271 121.223 -0.123 0.000 2.401 15 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 15 L C -0.472 176.329 176.870 -0.116 0.000 0.991 15 L CA -1.128 53.655 54.840 -0.095 0.000 0.818 15 L CB 2.401 44.413 42.059 -0.079 0.000 1.321 15 L HN 0.648 nan 8.230 nan 0.000 0.413 16 E N 2.298 122.449 120.200 -0.080 0.000 2.044 16 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 16 E C -0.982 175.579 176.600 -0.066 0.000 1.031 16 E CA -0.197 56.158 56.400 -0.075 0.000 0.824 16 E CB 0.947 30.615 29.700 -0.053 0.000 1.076 16 E HN 0.349 nan 8.360 nan 0.000 0.395 17 V N 0.805 120.674 119.914 -0.076 0.000 3.102 17 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 17 V C -0.608 175.452 176.094 -0.057 0.000 1.135 17 V CA -0.967 61.294 62.300 -0.064 0.000 1.022 17 V CB 2.300 34.079 31.823 -0.074 0.000 1.056 17 V HN 0.374 nan 8.190 nan 0.000 0.436 18 E N 2.000 122.173 120.200 -0.044 0.000 2.221 18 E HA 0.458 4.808 4.350 -0.000 0.000 0.268 18 E C -2.367 174.212 176.600 -0.036 0.000 0.933 18 E CA -2.160 54.218 56.400 -0.037 0.000 0.809 18 E CB 1.912 31.595 29.700 -0.028 0.000 1.190 18 E HN 0.493 nan 8.360 nan 0.000 0.406 19 P HA -0.115 nan 4.420 nan 0.000 0.225 19 P C 1.004 178.293 177.300 -0.018 0.000 1.148 19 P CA 1.176 64.259 63.100 -0.028 0.000 0.779 19 P CB 0.248 31.934 31.700 -0.023 0.000 0.780 20 S N -3.178 112.512 115.700 -0.016 0.000 2.556 20 S HA 0.088 4.558 4.470 -0.000 0.000 0.216 20 S C 0.556 175.151 174.600 -0.009 0.000 0.970 20 S CA -0.412 57.782 58.200 -0.011 0.000 0.912 20 S CB -0.617 62.576 63.200 -0.012 0.000 0.790 20 S HN -0.060 nan 8.310 nan 0.000 0.504 21 D N 3.870 124.263 120.400 -0.012 0.000 2.414 21 D HA 0.224 4.864 4.640 -0.000 0.000 0.242 21 D C 0.562 176.863 176.300 0.002 0.000 1.129 21 D CA 0.541 54.535 54.000 -0.010 0.000 0.885 21 D CB 1.414 42.202 40.800 -0.020 0.000 1.198 21 D HN 0.491 nan 8.370 nan 0.000 0.437 22 T N -0.644 113.914 114.554 0.007 0.000 2.904 22 T HA 0.162 4.512 4.350 -0.000 0.000 0.290 22 T C 1.821 176.535 174.700 0.023 0.000 1.018 22 T CA -0.911 61.203 62.100 0.023 0.000 1.075 22 T CB 0.856 69.736 68.868 0.021 0.000 0.986 22 T HN 0.096 nan 8.240 nan 0.000 0.523 23 I N 0.779 121.376 120.570 0.045 0.000 2.236 23 I HA -0.181 3.989 4.170 -0.000 0.000 0.249 23 I C 2.466 178.591 176.117 0.013 0.000 1.102 23 I CA 1.581 62.897 61.300 0.027 0.000 1.365 23 I CB -1.388 36.640 38.000 0.047 0.000 1.051 23 I HN 0.925 nan 8.210 nan 0.000 0.420 24 E N 0.779 120.991 120.200 0.019 0.000 2.051 24 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 24 E C 1.995 178.597 176.600 0.004 0.000 0.991 24 E CA 1.231 57.637 56.400 0.011 0.000 0.799 24 E CB 0.067 29.775 29.700 0.014 0.000 0.748 24 E HN 0.421 nan 8.360 nan 0.000 0.449 25 N N 0.213 118.914 118.700 0.002 0.000 2.061 25 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 25 N C 1.907 177.411 175.510 -0.010 0.000 1.030 25 N CA 1.451 54.498 53.050 -0.004 0.000 0.856 25 N CB -0.486 37.998 38.487 -0.006 0.000 1.023 25 N HN 0.080 nan 8.380 nan 0.000 0.424 26 V N 1.746 121.652 119.914 -0.013 0.000 2.295 26 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 26 V C 2.193 178.278 176.094 -0.016 0.000 1.049 26 V CA 1.547 63.834 62.300 -0.022 0.000 1.024 26 V CB -0.378 31.427 31.823 -0.031 0.000 0.648 26 V HN 0.348 nan 8.190 nan 0.000 0.447 27 K N 0.269 120.663 120.400 -0.010 0.000 2.103 27 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 27 K C 2.245 178.842 176.600 -0.005 0.000 1.048 27 K CA 1.492 57.776 56.287 -0.006 0.000 0.930 27 K CB -0.390 32.110 32.500 -0.001 0.000 0.716 27 K HN 0.499 nan 8.250 nan 0.000 0.444 28 A N 1.788 124.605 122.820 -0.005 0.000 1.968 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 28 A C 1.849 179.428 177.584 -0.008 0.000 1.169 28 A CA 1.172 53.206 52.037 -0.005 0.000 0.638 28 A CB -0.109 18.888 19.000 -0.004 0.000 0.812 28 A HN 0.078 nan 8.150 nan 0.000 0.446 29 K N -0.014 120.379 120.400 -0.012 0.000 2.057 29 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 29 K C 1.802 178.395 176.600 -0.012 0.000 1.049 29 K CA 1.358 57.636 56.287 -0.015 0.000 0.931 29 K CB -0.549 31.938 32.500 -0.022 0.000 0.714 29 K HN 0.593 nan 8.250 nan 0.000 0.440 30 I N 1.334 121.897 120.570 -0.011 0.000 2.394 30 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 30 I C 2.856 178.970 176.117 -0.004 0.000 1.136 30 I CA 1.056 62.351 61.300 -0.007 0.000 1.425 30 I CB -0.244 37.753 38.000 -0.006 0.000 1.079 30 I HN 0.270 nan 8.210 nan 0.000 0.425 31 Q N 0.805 120.603 119.800 -0.004 0.000 2.119 31 Q HA -0.233 4.107 4.340 -0.000 0.000 0.201 31 Q C 1.529 177.528 176.000 -0.003 0.000 0.972 31 Q CA 1.623 57.425 55.803 -0.002 0.000 0.847 31 Q CB 0.115 28.852 28.738 -0.001 0.000 0.903 31 Q HN 0.443 nan 8.270 nan 0.000 0.433 32 D N 0.077 120.474 120.400 -0.004 0.000 2.183 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 32 D C 1.558 177.856 176.300 -0.004 0.000 0.969 32 D CA 0.966 54.964 54.000 -0.004 0.000 0.842 32 D CB 0.082 40.878 40.800 -0.006 0.000 0.957 32 D HN 0.242 nan 8.370 nan 0.000 0.484 33 K N 0.222 120.619 120.400 -0.004 0.000 2.128 33 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 33 K C 1.179 177.778 176.600 -0.000 0.000 1.050 33 K CA 0.794 57.079 56.287 -0.003 0.000 0.966 33 K CB 0.511 33.008 32.500 -0.004 0.000 0.759 33 K HN -0.163 nan 8.250 nan 0.000 0.454 34 E N -1.050 119.150 120.200 -0.000 0.000 2.562 34 E HA 0.121 4.471 4.350 -0.000 0.000 0.214 34 E C 0.658 177.259 176.600 0.001 0.000 0.979 34 E CA 0.586 56.987 56.400 0.001 0.000 1.002 34 E CB 1.461 31.163 29.700 0.002 0.000 1.048 34 E HN 0.531 nan 8.360 nan 0.000 0.488 35 G N 2.122 110.923 108.800 0.001 0.000 2.189 35 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 35 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 35 G C 0.435 175.336 174.900 0.001 0.000 0.975 35 G CA 0.421 45.522 45.100 0.001 0.000 0.644 35 G HN 0.293 nan 8.290 nan 0.000 0.537 36 I N 2.318 122.889 120.570 0.002 0.000 2.452 36 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 36 I C -1.830 174.288 176.117 0.003 0.000 1.079 36 I CA -2.101 59.201 61.300 0.003 0.000 1.387 36 I CB 0.956 38.958 38.000 0.004 0.000 1.404 36 I HN -0.121 nan 8.210 nan 0.000 0.522 37 P HA 0.073 nan 4.420 nan 0.000 0.268 37 P C -1.934 175.368 177.300 0.004 0.000 1.204 37 P CA -1.246 61.855 63.100 0.003 0.000 0.768 37 P CB 0.090 31.792 31.700 0.003 0.000 0.842 38 P HA -0.222 nan 4.420 nan 0.000 0.218 38 P C 0.932 178.235 177.300 0.006 0.000 1.148 38 P CA 1.569 64.671 63.100 0.004 0.000 0.822 38 P CB -0.208 31.494 31.700 0.004 0.000 0.784 39 D N 0.062 120.466 120.400 0.006 0.000 2.265 39 D HA -0.208 4.431 4.640 -0.000 0.000 0.208 39 D C 1.598 177.902 176.300 0.007 0.000 0.977 39 D CA 0.945 54.949 54.000 0.007 0.000 0.871 39 D CB -0.558 40.245 40.800 0.006 0.000 0.925 39 D HN 0.323 nan 8.370 nan 0.000 0.485 40 Q N -0.085 119.719 119.800 0.007 0.000 2.408 40 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 40 Q C 0.366 176.372 176.000 0.009 0.000 0.919 40 Q CA 0.072 55.880 55.803 0.008 0.000 0.932 40 Q CB 0.474 29.216 28.738 0.007 0.000 1.058 40 Q HN 0.414 nan 8.270 nan 0.000 0.517 41 Q N 1.107 120.912 119.800 0.009 0.000 2.286 41 Q HA 0.289 4.629 4.340 -0.000 0.000 0.257 41 Q C -0.659 175.348 176.000 0.011 0.000 0.941 41 Q CA 0.171 55.980 55.803 0.010 0.000 0.912 41 Q CB 0.943 29.685 28.738 0.007 0.000 1.192 41 Q HN 0.015 nan 8.270 nan 0.000 0.410 42 R N 2.848 123.357 120.500 0.014 0.000 2.352 42 R HA 0.351 4.691 4.340 -0.000 0.000 0.304 42 R C -0.783 175.528 176.300 0.018 0.000 1.104 42 R CA -0.379 55.730 56.100 0.014 0.000 0.991 42 R CB 0.809 31.118 30.300 0.016 0.000 1.140 42 R HN 0.430 nan 8.270 nan 0.000 0.540 43 L N 4.480 125.707 121.223 0.007 0.000 2.380 43 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 43 L C -0.011 176.861 176.870 0.003 0.000 1.138 43 L CA -0.078 54.766 54.840 0.007 0.000 0.832 43 L CB 0.702 42.748 42.059 -0.021 0.000 1.124 43 L HN 0.481 nan 8.230 nan 0.000 0.454 44 I N 3.174 123.777 120.570 0.055 0.000 2.619 44 I HA 0.419 4.588 4.170 -0.000 0.000 0.292 44 I C -1.219 175.000 176.117 0.169 0.000 1.100 44 I CA -0.506 60.831 61.300 0.062 0.000 1.043 44 I CB 2.494 40.522 38.000 0.046 0.000 1.239 44 I HN 0.343 nan 8.210 nan 0.000 0.420 45 F N 5.132 125.034 119.950 -0.080 0.000 2.588 45 F HA 0.624 5.151 4.527 -0.000 0.000 0.318 45 F C 0.309 176.083 175.800 -0.042 0.000 1.155 45 F CA -0.539 57.433 58.000 -0.047 0.000 0.967 45 F CB 1.816 40.764 39.000 -0.086 0.000 1.236 45 F HN 0.646 nan 8.300 nan 0.000 0.455 46 A N 3.917 126.349 122.820 -0.646 0.000 2.466 46 A HA 0.190 4.510 4.320 -0.000 0.000 0.295 46 A C 1.593 179.057 177.584 -0.201 0.000 1.465 46 A CA 1.637 53.388 52.037 -0.477 0.000 0.744 46 A CB -2.101 16.570 19.000 -0.549 0.000 1.098 46 A HN 2.753 nan 8.150 nan 0.000 0.402 47 G N -1.551 107.152 108.800 -0.161 0.000 2.166 47 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 47 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 47 G C 0.052 174.926 174.900 -0.043 0.000 0.986 47 G CA 1.319 46.362 45.100 -0.095 0.000 0.683 47 G HN 1.262 nan 8.290 nan 0.000 0.527 48 K N -0.086 120.300 120.400 -0.024 0.000 2.345 48 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 48 K C 0.065 176.660 176.600 -0.010 0.000 0.934 48 K CA -0.668 55.627 56.287 0.014 0.000 0.801 48 K CB 1.770 34.317 32.500 0.078 0.000 1.137 48 K HN 0.224 nan 8.250 nan 0.000 0.424 49 Q N 4.402 124.204 119.800 0.002 0.000 2.296 49 Q HA 0.153 4.493 4.340 -0.000 0.000 0.263 49 Q C -0.724 175.260 176.000 -0.028 0.000 1.026 49 Q CA -0.340 55.458 55.803 -0.010 0.000 0.912 49 Q CB 0.427 29.171 28.738 0.009 0.000 1.198 49 Q HN 0.497 nan 8.270 nan 0.000 0.407 50 L N 2.926 124.078 121.223 -0.119 0.000 2.461 50 L HA 0.166 4.506 4.340 -0.000 0.000 0.272 50 L C 0.250 177.129 176.870 0.016 0.000 1.197 50 L CA -0.135 54.570 54.840 -0.226 0.000 0.836 50 L CB 0.353 42.167 42.059 -0.407 0.000 1.105 50 L HN 0.658 nan 8.230 nan 0.000 0.477 51 E N 0.972 121.288 120.200 0.193 0.000 2.197 51 E HA 0.103 4.453 4.350 -0.000 0.000 0.281 51 E C 0.071 176.756 176.600 0.141 0.000 0.995 51 E CA -0.406 56.093 56.400 0.165 0.000 0.808 51 E CB 1.286 31.097 29.700 0.186 0.000 1.093 51 E HN 0.449 nan 8.360 nan 0.000 0.394 52 D N 2.905 123.353 120.400 0.080 0.000 2.158 52 D HA -0.128 4.511 4.640 -0.000 0.000 0.197 52 D C 1.525 177.861 176.300 0.060 0.000 0.995 52 D CA 1.691 55.726 54.000 0.058 0.000 0.846 52 D CB -0.118 40.704 40.800 0.036 0.000 0.941 52 D HN 0.672 nan 8.370 nan 0.000 0.456 53 G N -0.316 108.518 108.800 0.057 0.000 2.572 53 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 53 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 53 G C 0.892 175.817 174.900 0.041 0.000 1.133 53 G CA -0.078 45.045 45.100 0.039 0.000 0.791 53 G HN 0.148 nan 8.290 nan 0.000 0.538 54 R N 0.197 120.741 120.500 0.073 0.000 2.577 54 R HA 0.447 4.787 4.340 -0.000 0.000 0.269 54 R C 0.516 176.871 176.300 0.090 0.000 1.084 54 R CA 0.105 56.239 56.100 0.056 0.000 1.163 54 R CB 0.577 30.895 30.300 0.030 0.000 1.100 54 R HN 0.242 nan 8.270 nan 0.000 0.547 55 T N -1.926 112.658 114.554 0.050 0.000 2.936 55 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 55 T C 1.552 176.319 174.700 0.112 0.000 1.003 55 T CA -0.913 61.221 62.100 0.056 0.000 1.005 55 T CB 0.745 69.620 68.868 0.012 0.000 1.097 55 T HN 0.415 nan 8.240 nan 0.000 0.532 56 L N 0.936 122.196 121.223 0.062 0.000 2.083 56 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 56 L C 3.159 180.053 176.870 0.040 0.000 1.083 56 L CA 1.719 56.582 54.840 0.039 0.000 0.752 56 L CB -0.828 41.207 42.059 -0.040 0.000 0.899 56 L HN 0.943 nan 8.230 nan 0.000 0.433 57 S N -0.999 114.709 115.700 0.013 0.000 2.368 57 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 57 S C 1.584 176.182 174.600 -0.004 0.000 1.030 57 S CA 1.238 59.439 58.200 0.002 0.000 0.999 57 S CB -0.516 62.679 63.200 -0.009 0.000 0.844 57 S HN 0.370 nan 8.310 nan 0.000 0.459 58 D N 0.662 121.039 120.400 -0.038 0.000 2.228 58 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 58 D C 0.845 177.018 176.300 -0.213 0.000 0.988 58 D CA 1.181 55.092 54.000 -0.149 0.000 0.864 58 D CB -0.291 40.368 40.800 -0.235 0.000 0.928 58 D HN 0.610 nan 8.370 nan 0.000 0.469 59 Y N -0.059 120.244 120.300 0.005 0.000 2.467 59 Y HA 0.142 4.692 4.550 -0.000 0.000 0.250 59 Y C 0.461 176.396 175.900 0.059 0.000 1.155 59 Y CA -0.450 57.676 58.100 0.043 0.000 1.249 59 Y CB 0.128 38.607 38.460 0.032 0.000 1.146 59 Y HN -0.197 nan 8.280 nan 0.000 0.524 60 N N 0.919 119.696 118.700 0.128 0.000 2.727 60 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 60 N C -0.750 174.799 175.510 0.066 0.000 1.048 60 N CA 0.720 53.829 53.050 0.098 0.000 0.714 60 N CB -1.449 37.114 38.487 0.126 0.000 0.959 60 N HN 0.360 nan 8.380 nan 0.000 0.544 61 I N 1.233 121.762 120.570 -0.069 0.000 2.363 61 I HA 0.005 4.175 4.170 -0.000 0.000 0.292 61 I C 0.960 176.999 176.117 -0.130 0.000 1.075 61 I CA -0.018 61.110 61.300 -0.287 0.000 1.333 61 I CB 0.585 38.307 38.000 -0.464 0.000 1.415 61 I HN -0.064 nan 8.210 nan 0.000 0.502 62 Q N 5.425 125.187 119.800 -0.063 0.000 2.169 62 Q HA 0.323 4.663 4.340 -0.000 0.000 0.234 62 Q C -0.163 175.816 176.000 -0.034 0.000 0.980 62 Q CA -1.032 54.760 55.803 -0.019 0.000 0.941 62 Q CB 0.832 29.589 28.738 0.033 0.000 1.199 62 Q HN 0.400 nan 8.270 nan 0.000 0.496 63 K N 0.833 121.217 120.400 -0.026 0.000 2.550 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.280 63 K C -0.308 176.283 176.600 -0.016 0.000 0.987 63 K CA 0.829 57.091 56.287 -0.042 0.000 1.048 63 K CB 0.140 32.625 32.500 -0.025 0.000 0.879 63 K HN 0.559 nan 8.250 nan 0.000 0.491 64 E N 0.483 120.631 120.200 -0.086 0.000 2.883 64 E HA -0.240 4.109 4.350 -0.000 0.000 0.271 64 E C -0.803 175.920 176.600 0.206 0.000 1.049 64 E CA 0.650 57.047 56.400 -0.004 0.000 0.817 64 E CB -1.110 28.709 29.700 0.198 0.000 1.407 64 E HN 0.591 nan 8.360 nan 0.000 0.434 65 S N 0.290 116.047 115.700 0.094 0.000 2.579 65 S HA 0.208 4.678 4.470 -0.000 0.000 0.275 65 S C 0.299 175.047 174.600 0.246 0.000 1.345 65 S CA 0.041 58.345 58.200 0.172 0.000 1.031 65 S CB 1.295 64.492 63.200 -0.006 0.000 0.892 65 S HN 0.137 nan 8.310 nan 0.000 0.529 66 T N 3.518 118.281 114.554 0.348 0.000 2.791 66 T HA 0.441 4.791 4.350 -0.000 0.000 0.288 66 T C -0.624 174.280 174.700 0.340 0.000 0.999 66 T CA -0.520 61.767 62.100 0.311 0.000 0.952 66 T CB 0.400 69.403 68.868 0.224 0.000 0.938 66 T HN 0.157 nan 8.240 nan 0.000 0.444 67 L N 3.276 124.624 121.223 0.208 0.000 2.379 67 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 67 L C 0.626 177.575 176.870 0.131 0.000 1.084 67 L CA -0.421 54.559 54.840 0.233 0.000 0.802 67 L CB 0.587 42.696 42.059 0.082 0.000 1.175 67 L HN 0.593 nan 8.230 nan 0.000 0.448 68 H N 2.317 121.447 119.070 0.099 0.000 2.457 68 H HA 0.397 4.953 4.556 -0.000 0.000 0.335 68 H C -1.057 174.291 175.328 0.034 0.000 1.115 68 H CA -0.858 55.224 56.048 0.056 0.000 1.219 68 H CB 2.368 32.154 29.762 0.039 0.000 1.471 68 H HN 0.240 nan 8.280 nan 0.000 0.491 69 L N 4.778 126.056 121.223 0.092 0.000 2.280 69 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 69 L C -0.992 175.914 176.870 0.060 0.000 1.023 69 L CA -0.481 54.394 54.840 0.058 0.000 0.819 69 L CB 0.856 42.930 42.059 0.025 0.000 1.212 69 L HN 0.287 nan 8.230 nan 0.000 0.420 70 V N 5.734 125.680 119.914 0.053 0.000 2.769 70 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 70 V C 0.049 176.158 176.094 0.026 0.000 1.058 70 V CA -0.775 61.549 62.300 0.040 0.000 0.952 70 V CB 1.992 33.837 31.823 0.038 0.000 1.019 70 V HN 0.586 nan 8.190 nan 0.000 0.445 71 L N 2.858 124.093 121.223 0.021 0.000 2.334 71 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 71 L C 0.137 177.014 176.870 0.013 0.000 1.013 71 L CA -0.734 54.115 54.840 0.015 0.000 0.816 71 L CB 1.772 43.838 42.059 0.013 0.000 1.278 71 L HN 0.615 nan 8.230 nan 0.000 0.431 72 R N 2.742 123.249 120.500 0.011 0.000 2.216 72 R HA 0.477 4.817 4.340 -0.000 0.000 0.332 72 R C -1.408 174.897 176.300 0.008 0.000 1.056 72 R CA -0.310 55.795 56.100 0.009 0.000 0.901 72 R CB 0.356 30.661 30.300 0.009 0.000 1.039 72 R HN 0.555 nan 8.270 nan 0.000 0.456 73 L N 6.144 127.371 121.223 0.007 0.000 2.294 73 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 73 L C 0.219 177.093 176.870 0.006 0.000 1.015 73 L CA -0.670 54.173 54.840 0.007 0.000 0.831 73 L CB 1.411 43.474 42.059 0.007 0.000 1.217 73 L HN 0.619 nan 8.230 nan 0.000 0.420 74 R N 1.782 122.285 120.500 0.005 0.000 2.674 74 R HA 0.901 5.241 4.340 -0.000 0.000 0.266 74 R C 0.016 176.319 176.300 0.004 0.000 1.016 74 R CA -0.743 55.360 56.100 0.005 0.000 1.062 74 R CB 2.073 32.376 30.300 0.005 0.000 1.142 74 R HN 0.755 nan 8.270 nan 0.000 0.517 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925