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 3h7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.074 0.000 0.000 2 Q N 4.671 124.376 119.800 -0.158 0.000 2.337 2 Q HA 0.867 5.207 4.340 0.000 0.000 0.266 2 Q C -1.502 174.282 176.000 -0.359 0.000 1.023 2 Q CA -0.842 54.818 55.803 -0.240 0.000 0.829 2 Q CB 2.186 30.770 28.738 -0.256 0.000 1.306 2 Q HN 0.725 nan 8.270 nan 0.000 0.449 3 I N -1.370 118.968 120.570 -0.387 0.000 2.934 3 I HA 0.617 4.787 4.170 0.000 0.000 0.306 3 I C -1.319 174.505 176.117 -0.488 0.000 1.110 3 I CA -1.139 59.897 61.300 -0.441 0.000 1.019 3 I CB 1.678 39.544 38.000 -0.223 0.000 1.227 3 I HN 0.367 nan 8.210 nan 0.000 0.434 4 F N 2.660 122.589 119.950 -0.036 0.000 2.450 4 F HA 0.694 5.221 4.527 0.000 0.000 0.332 4 F C -0.068 175.690 175.800 -0.070 0.000 1.093 4 F CA -0.979 56.993 58.000 -0.046 0.000 1.003 4 F CB 1.984 40.959 39.000 -0.043 0.000 1.151 4 F HN 0.108 nan 8.300 nan 0.000 0.474 5 V N 3.157 123.142 119.914 0.118 0.000 2.443 5 V HA 0.348 4.468 4.120 0.000 0.000 0.293 5 V C -0.300 175.781 176.094 -0.021 0.000 1.021 5 V CA -1.200 61.107 62.300 0.013 0.000 0.848 5 V CB 1.463 33.291 31.823 0.008 0.000 0.998 5 V HN 0.616 nan 8.190 nan 0.000 0.424 6 K N 2.877 123.197 120.400 -0.134 0.000 2.156 6 K HA 0.577 4.897 4.320 0.000 0.000 0.271 6 K C 0.375 176.967 176.600 -0.013 0.000 0.995 6 K CA -0.359 55.863 56.287 -0.108 0.000 0.890 6 K CB 2.045 34.420 32.500 -0.209 0.000 1.073 6 K HN 0.870 nan 8.250 nan 0.000 0.454 7 T N -0.683 113.886 114.554 0.026 0.000 2.912 7 T HA 0.110 4.460 4.350 0.000 0.000 0.280 7 T C 1.278 176.022 174.700 0.073 0.000 0.989 7 T CA -0.869 61.260 62.100 0.049 0.000 0.995 7 T CB 0.735 69.621 68.868 0.030 0.000 1.077 7 T HN 0.452 nan 8.240 nan 0.000 0.531 8 L N 1.239 122.499 121.223 0.062 0.000 2.089 8 L HA -0.055 4.285 4.340 0.000 0.000 0.213 8 L C 2.329 179.223 176.870 0.039 0.000 1.079 8 L CA 2.770 57.641 54.840 0.051 0.000 0.758 8 L CB -1.443 40.635 42.059 0.033 0.000 0.891 8 L HN 1.025 nan 8.230 nan 0.000 0.433 9 T N -3.573 110.999 114.554 0.030 0.000 3.194 9 T HA 0.367 4.717 4.350 0.000 0.000 0.251 9 T C 1.431 176.143 174.700 0.019 0.000 1.132 9 T CA 0.313 62.425 62.100 0.020 0.000 1.028 9 T CB -0.532 68.345 68.868 0.015 0.000 0.976 9 T HN 0.802 nan 8.240 nan 0.000 0.535 10 G N 1.450 110.267 108.800 0.028 0.000 2.179 10 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 10 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 10 G C 0.009 174.912 174.900 0.006 0.000 0.977 10 G CA 0.280 45.392 45.100 0.021 0.000 0.641 10 G HN 0.894 nan 8.290 nan 0.000 0.533 11 K N 0.957 121.362 120.400 0.008 0.000 2.382 11 K HA 0.441 4.761 4.320 0.000 0.000 0.275 11 K C -0.446 176.151 176.600 -0.004 0.000 1.009 11 K CA 0.493 56.781 56.287 0.002 0.000 0.970 11 K CB 0.287 32.792 32.500 0.008 0.000 0.934 11 K HN 0.036 nan 8.250 nan 0.000 0.479 12 T N 5.525 120.074 114.554 -0.009 0.000 2.772 12 T HA 0.386 4.736 4.350 0.000 0.000 0.288 12 T C -0.217 174.506 174.700 0.040 0.000 0.994 12 T CA -0.569 61.528 62.100 -0.004 0.000 0.951 12 T CB 0.234 69.066 68.868 -0.059 0.000 0.933 12 T HN 0.446 nan 8.240 nan 0.000 0.447 13 I N 2.474 123.081 120.570 0.063 0.000 2.437 13 I HA 0.364 4.534 4.170 0.000 0.000 0.298 13 I C 0.555 176.751 176.117 0.132 0.000 0.984 13 I CA -0.626 60.718 61.300 0.073 0.000 1.214 13 I CB 1.644 39.668 38.000 0.040 0.000 1.365 13 I HN 0.403 nan 8.210 nan 0.000 0.469 14 T N 6.952 121.573 114.554 0.112 0.000 2.771 14 T HA 0.623 4.973 4.350 0.000 0.000 0.281 14 T C -0.318 174.378 174.700 -0.006 0.000 0.982 14 T CA -0.425 61.725 62.100 0.083 0.000 0.978 14 T CB 0.760 69.695 68.868 0.112 0.000 0.930 14 T HN 0.266 nan 8.240 nan 0.000 0.447 15 L N 2.482 123.664 121.223 -0.068 0.000 2.342 15 L HA 0.607 4.947 4.340 0.000 0.000 0.271 15 L C -0.063 176.750 176.870 -0.095 0.000 1.008 15 L CA -1.150 53.650 54.840 -0.066 0.000 0.818 15 L CB 2.024 44.048 42.059 -0.058 0.000 1.296 15 L HN 0.456 nan 8.230 nan 0.000 0.427 16 E N 2.260 122.419 120.200 -0.068 0.000 2.167 16 E HA 0.504 4.854 4.350 0.000 0.000 0.284 16 E C -0.918 175.644 176.600 -0.063 0.000 1.016 16 E CA -0.404 55.955 56.400 -0.069 0.000 0.817 16 E CB 1.196 30.867 29.700 -0.048 0.000 1.080 16 E HN 0.380 nan 8.360 nan 0.000 0.397 17 V N 0.461 120.331 119.914 -0.073 0.000 3.105 17 V HA 0.708 4.828 4.120 0.000 0.000 0.311 17 V C -0.606 175.453 176.094 -0.058 0.000 1.287 17 V CA -0.902 61.360 62.300 -0.064 0.000 1.066 17 V CB 1.952 33.730 31.823 -0.075 0.000 1.105 17 V HN 0.651 nan 8.190 nan 0.000 0.462 18 E N -0.035 120.135 120.200 -0.051 0.000 2.393 18 E HA 0.444 4.794 4.350 0.000 0.000 0.273 18 E C -2.455 174.118 176.600 -0.045 0.000 0.918 18 E CA -1.799 54.575 56.400 -0.045 0.000 0.773 18 E CB 2.661 32.341 29.700 -0.034 0.000 1.275 18 E HN 0.464 nan 8.360 nan 0.000 0.451 19 P HA -0.205 nan 4.420 nan 0.000 0.217 19 P C 1.247 178.526 177.300 -0.035 0.000 1.148 19 P CA 1.423 64.498 63.100 -0.041 0.000 0.828 19 P CB 0.167 31.846 31.700 -0.035 0.000 0.783 20 S N -2.472 113.210 115.700 -0.030 0.000 2.603 20 S HA 0.001 4.471 4.470 0.000 0.000 0.220 20 S C 0.704 175.290 174.600 -0.023 0.000 0.967 20 S CA -0.149 58.035 58.200 -0.027 0.000 0.920 20 S CB -0.962 62.224 63.200 -0.024 0.000 0.773 20 S HN -0.030 nan 8.310 nan 0.000 0.529 21 D N 3.679 124.065 120.400 -0.024 0.000 2.488 21 D HA 0.140 4.780 4.640 0.000 0.000 0.238 21 D C 0.652 176.948 176.300 -0.006 0.000 1.138 21 D CA 0.700 54.689 54.000 -0.018 0.000 0.873 21 D CB 1.354 42.139 40.800 -0.025 0.000 1.183 21 D HN 0.562 nan 8.370 nan 0.000 0.458 22 T N -0.317 114.237 114.554 0.001 0.000 2.849 22 T HA 0.177 4.527 4.350 0.000 0.000 0.284 22 T C 1.830 176.547 174.700 0.028 0.000 1.004 22 T CA -0.926 61.185 62.100 0.017 0.000 1.021 22 T CB 0.873 69.749 68.868 0.013 0.000 1.013 22 T HN 0.121 nan 8.240 nan 0.000 0.527 23 I N 0.467 121.071 120.570 0.057 0.000 2.361 23 I HA -0.101 4.069 4.170 0.000 0.000 0.251 23 I C 2.523 178.656 176.117 0.027 0.000 1.133 23 I CA 1.334 62.664 61.300 0.050 0.000 1.413 23 I CB -1.449 36.601 38.000 0.083 0.000 1.073 23 I HN 0.909 nan 8.210 nan 0.000 0.424 24 E N 1.024 121.240 120.200 0.027 0.000 2.085 24 E HA -0.253 4.097 4.350 0.000 0.000 0.194 24 E C 1.874 178.478 176.600 0.008 0.000 0.994 24 E CA 1.356 57.766 56.400 0.017 0.000 0.801 24 E CB 0.122 29.832 29.700 0.015 0.000 0.743 24 E HN 0.430 nan 8.360 nan 0.000 0.453 25 N N -0.028 118.675 118.700 0.005 0.000 2.120 25 N HA -0.142 4.598 4.740 0.000 0.000 0.188 25 N C 1.844 177.351 175.510 -0.006 0.000 1.024 25 N CA 1.222 54.271 53.050 -0.002 0.000 0.852 25 N CB -0.387 38.096 38.487 -0.006 0.000 1.003 25 N HN 0.049 nan 8.380 nan 0.000 0.424 26 V N 1.453 121.363 119.914 -0.006 0.000 2.343 26 V HA -0.212 3.908 4.120 0.000 0.000 0.247 26 V C 2.114 178.205 176.094 -0.007 0.000 1.051 26 V CA 1.506 63.799 62.300 -0.012 0.000 1.036 26 V CB -0.414 31.398 31.823 -0.017 0.000 0.654 26 V HN 0.320 nan 8.190 nan 0.000 0.451 27 K N 0.352 120.752 120.400 0.000 0.000 2.097 27 K HA -0.127 4.193 4.320 0.000 0.000 0.206 27 K C 2.314 178.915 176.600 0.002 0.000 1.049 27 K CA 1.471 57.760 56.287 0.003 0.000 0.933 27 K CB -0.423 32.082 32.500 0.008 0.000 0.717 27 K HN 0.483 nan 8.250 nan 0.000 0.442 28 A N 1.741 124.561 122.820 0.001 0.000 1.933 28 A HA -0.183 4.137 4.320 0.000 0.000 0.218 28 A C 1.883 179.466 177.584 -0.003 0.000 1.175 28 A CA 1.457 53.494 52.037 -0.000 0.000 0.628 28 A CB -0.240 18.759 19.000 -0.001 0.000 0.814 28 A HN 0.183 nan 8.150 nan 0.000 0.444 29 K N -0.507 119.890 120.400 -0.006 0.000 2.097 29 K HA 0.012 4.332 4.320 0.000 0.000 0.205 29 K C 1.678 178.275 176.600 -0.005 0.000 1.050 29 K CA 1.384 57.666 56.287 -0.008 0.000 0.938 29 K CB -0.272 32.219 32.500 -0.014 0.000 0.718 29 K HN 0.540 nan 8.250 nan 0.000 0.442 30 I N 0.842 121.410 120.570 -0.003 0.000 2.439 30 I HA -0.251 3.919 4.170 0.000 0.000 0.251 30 I C 2.690 178.809 176.117 0.003 0.000 1.139 30 I CA 0.978 62.279 61.300 0.001 0.000 1.438 30 I CB -0.155 37.847 38.000 0.003 0.000 1.085 30 I HN 0.270 nan 8.210 nan 0.000 0.427 31 Q N 1.026 120.828 119.800 0.002 0.000 2.124 31 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 31 Q C 1.595 177.596 176.000 0.002 0.000 0.977 31 Q CA 1.768 57.573 55.803 0.003 0.000 0.850 31 Q CB 0.108 28.847 28.738 0.003 0.000 0.901 31 Q HN 0.418 nan 8.270 nan 0.000 0.429 32 D N 0.341 120.741 120.400 0.001 0.000 2.097 32 D HA -0.133 4.507 4.640 0.000 0.000 0.195 32 D C 1.661 177.961 176.300 0.001 0.000 0.989 32 D CA 1.235 55.235 54.000 0.000 0.000 0.827 32 D CB 0.039 40.837 40.800 -0.002 0.000 0.966 32 D HN 0.245 nan 8.370 nan 0.000 0.456 33 K N -0.045 120.356 120.400 0.002 0.000 2.098 33 K HA -0.004 4.316 4.320 0.000 0.000 0.203 33 K C 1.601 178.204 176.600 0.005 0.000 1.051 33 K CA 0.701 56.990 56.287 0.003 0.000 0.957 33 K CB 0.324 32.827 32.500 0.004 0.000 0.738 33 K HN 0.006 nan 8.250 nan 0.000 0.447 34 E N -0.930 119.273 120.200 0.006 0.000 2.447 34 E HA 0.063 4.413 4.350 0.000 0.000 0.204 34 E C 0.845 177.449 176.600 0.006 0.000 0.977 34 E CA 0.468 56.872 56.400 0.007 0.000 0.950 34 E CB 1.136 30.841 29.700 0.008 0.000 0.975 34 E HN 0.446 nan 8.360 nan 0.000 0.496 35 G N 2.081 110.884 108.800 0.005 0.000 2.143 35 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 35 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 35 G C 0.257 175.160 174.900 0.005 0.000 0.991 35 G CA 0.307 45.410 45.100 0.005 0.000 0.689 35 G HN 0.232 nan 8.290 nan 0.000 0.522 36 I N 1.407 121.980 120.570 0.006 0.000 2.331 36 I HA 0.308 4.478 4.170 0.000 0.000 0.292 36 I C -1.979 174.142 176.117 0.006 0.000 0.998 36 I CA -2.545 58.759 61.300 0.007 0.000 1.267 36 I CB 1.541 39.546 38.000 0.008 0.000 1.386 36 I HN -0.157 nan 8.210 nan 0.000 0.476 37 P HA 0.111 nan 4.420 nan 0.000 0.268 37 P C -2.113 175.191 177.300 0.007 0.000 1.204 37 P CA -1.197 61.907 63.100 0.006 0.000 0.768 37 P CB 0.160 31.863 31.700 0.006 0.000 0.842 38 P HA -0.201 nan 4.420 nan 0.000 0.217 38 P C 0.776 178.082 177.300 0.010 0.000 1.148 38 P CA 1.455 64.560 63.100 0.009 0.000 0.828 38 P CB -0.053 31.652 31.700 0.008 0.000 0.783 39 D N -0.577 119.828 120.400 0.009 0.000 2.190 39 D HA -0.175 4.465 4.640 0.000 0.000 0.200 39 D C 1.730 178.036 176.300 0.010 0.000 0.992 39 D CA 1.201 55.207 54.000 0.010 0.000 0.854 39 D CB -0.503 40.302 40.800 0.008 0.000 0.936 39 D HN 0.379 nan 8.370 nan 0.000 0.462 40 Q N -0.379 119.427 119.800 0.010 0.000 2.360 40 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 40 Q C 0.055 176.062 176.000 0.012 0.000 0.915 40 Q CA 0.070 55.879 55.803 0.010 0.000 0.943 40 Q CB 0.456 29.199 28.738 0.009 0.000 1.064 40 Q HN 0.369 nan 8.270 nan 0.000 0.511 41 Q N 1.104 120.912 119.800 0.012 0.000 2.241 41 Q HA 0.362 4.703 4.340 0.000 0.000 0.254 41 Q C -0.483 175.526 176.000 0.015 0.000 0.917 41 Q CA -0.392 55.419 55.803 0.014 0.000 0.919 41 Q CB 1.164 29.910 28.738 0.013 0.000 1.237 41 Q HN -0.100 nan 8.270 nan 0.000 0.434 42 R N 2.428 122.939 120.500 0.018 0.000 2.437 42 R HA 0.527 4.867 4.340 0.000 0.000 0.310 42 R C -0.972 175.342 176.300 0.022 0.000 0.955 42 R CA -0.604 55.506 56.100 0.017 0.000 0.851 42 R CB 1.091 31.401 30.300 0.017 0.000 1.161 42 R HN 0.585 nan 8.270 nan 0.000 0.446 43 L N 3.933 125.164 121.223 0.013 0.000 2.329 43 L HA 0.578 4.918 4.340 0.000 0.000 0.279 43 L C -0.441 176.435 176.870 0.010 0.000 1.014 43 L CA -0.913 53.937 54.840 0.017 0.000 0.814 43 L CB 1.575 43.632 42.059 -0.003 0.000 1.257 43 L HN 0.372 nan 8.230 nan 0.000 0.424 44 I N 3.014 123.620 120.570 0.060 0.000 2.545 44 I HA 0.479 4.649 4.170 0.000 0.000 0.292 44 I C -1.122 175.096 176.117 0.169 0.000 1.040 44 I CA -0.220 61.120 61.300 0.067 0.000 1.068 44 I CB 2.064 40.100 38.000 0.060 0.000 1.251 44 I HN 0.291 nan 8.210 nan 0.000 0.424 45 F N 6.171 126.081 119.950 -0.066 0.000 2.573 45 F HA 0.656 5.183 4.527 0.000 0.000 0.316 45 F C 0.458 176.244 175.800 -0.022 0.000 1.148 45 F CA -0.534 57.448 58.000 -0.030 0.000 0.940 45 F CB 1.703 40.650 39.000 -0.089 0.000 1.214 45 F HN 0.696 nan 8.300 nan 0.000 0.448 46 A N 3.869 126.311 122.820 -0.628 0.000 2.745 46 A HA 0.150 4.470 4.320 0.000 0.000 0.296 46 A C 1.720 179.175 177.584 -0.216 0.000 1.500 46 A CA 1.537 53.279 52.037 -0.491 0.000 0.766 46 A CB -2.188 16.432 19.000 -0.634 0.000 1.030 46 A HN 2.781 nan 8.150 nan 0.000 0.489 47 G N -1.685 107.030 108.800 -0.141 0.000 2.205 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 47 G C 0.132 175.000 174.900 -0.054 0.000 0.980 47 G CA 1.502 46.548 45.100 -0.089 0.000 0.632 47 G HN 1.685 nan 8.290 nan 0.000 0.533 48 K N 0.712 121.083 120.400 -0.048 0.000 2.159 48 K HA 0.522 4.842 4.320 0.000 0.000 0.266 48 K C 0.191 176.764 176.600 -0.045 0.000 0.975 48 K CA -0.675 55.596 56.287 -0.026 0.000 0.865 48 K CB 0.831 33.332 32.500 0.001 0.000 1.087 48 K HN 0.226 nan 8.250 nan 0.000 0.446 49 Q N 4.954 124.737 119.800 -0.030 0.000 2.288 49 Q HA 0.187 4.527 4.340 0.000 0.000 0.258 49 Q C -0.909 175.049 176.000 -0.071 0.000 0.957 49 Q CA -0.470 55.311 55.803 -0.035 0.000 0.919 49 Q CB 0.652 29.388 28.738 -0.004 0.000 1.185 49 Q HN 0.558 nan 8.270 nan 0.000 0.408 50 L N 3.535 124.677 121.223 -0.135 0.000 2.371 50 L HA 0.317 4.657 4.340 0.000 0.000 0.272 50 L C 0.033 176.928 176.870 0.042 0.000 1.124 50 L CA -0.302 54.417 54.840 -0.203 0.000 0.816 50 L CB 0.866 42.727 42.059 -0.330 0.000 1.129 50 L HN 0.609 nan 8.230 nan 0.000 0.448 51 E N 1.324 121.651 120.200 0.212 0.000 2.197 51 E HA 0.059 4.409 4.350 0.000 0.000 0.281 51 E C -0.210 176.475 176.600 0.140 0.000 0.995 51 E CA -0.662 55.835 56.400 0.160 0.000 0.808 51 E CB 1.495 31.293 29.700 0.162 0.000 1.093 51 E HN 0.500 nan 8.360 nan 0.000 0.394 52 D N 2.712 123.160 120.400 0.081 0.000 2.191 52 D HA -0.169 4.471 4.640 0.000 0.000 0.195 52 D C 1.783 178.116 176.300 0.055 0.000 1.003 52 D CA 1.550 55.586 54.000 0.059 0.000 0.867 52 D CB -0.119 40.704 40.800 0.038 0.000 0.926 52 D HN 0.700 nan 8.370 nan 0.000 0.450 53 G N -0.629 108.201 108.800 0.050 0.000 2.712 53 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 53 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 53 G C 0.816 175.727 174.900 0.017 0.000 1.142 53 G CA -0.131 44.985 45.100 0.027 0.000 0.789 53 G HN 0.117 nan 8.290 nan 0.000 0.535 54 R N 0.198 120.721 120.500 0.038 0.000 2.549 54 R HA 0.472 4.812 4.340 0.000 0.000 0.267 54 R C 0.231 176.537 176.300 0.011 0.000 1.045 54 R CA -0.162 55.921 56.100 -0.028 0.000 1.115 54 R CB 0.843 31.047 30.300 -0.159 0.000 1.121 54 R HN 0.216 nan 8.270 nan 0.000 0.543 55 T N -2.110 112.406 114.554 -0.063 0.000 2.944 55 T HA 0.278 4.628 4.350 0.000 0.000 0.284 55 T C 1.656 176.372 174.700 0.028 0.000 1.010 55 T CA -0.896 61.194 62.100 -0.016 0.000 1.025 55 T CB 0.794 69.636 68.868 -0.043 0.000 1.079 55 T HN 0.429 nan 8.240 nan 0.000 0.516 56 L N 1.086 122.325 121.223 0.028 0.000 2.042 56 L HA -0.123 4.217 4.340 0.000 0.000 0.210 56 L C 3.163 180.028 176.870 -0.008 0.000 1.076 56 L CA 1.839 56.687 54.840 0.014 0.000 0.749 56 L CB -0.864 41.163 42.059 -0.054 0.000 0.893 56 L HN 0.947 nan 8.230 nan 0.000 0.432 57 S N -1.276 114.404 115.700 -0.033 0.000 2.383 57 S HA -0.185 4.285 4.470 0.000 0.000 0.227 57 S C 1.575 176.143 174.600 -0.053 0.000 1.026 57 S CA 1.086 59.264 58.200 -0.036 0.000 0.981 57 S CB -0.427 62.751 63.200 -0.037 0.000 0.818 57 S HN 0.341 nan 8.310 nan 0.000 0.472 58 D N 0.967 121.297 120.400 -0.117 0.000 2.158 58 D HA -0.103 4.537 4.640 0.000 0.000 0.197 58 D C 0.897 177.055 176.300 -0.238 0.000 0.995 58 D CA 1.248 55.107 54.000 -0.234 0.000 0.846 58 D CB -0.330 40.221 40.800 -0.415 0.000 0.941 58 D HN 0.590 nan 8.370 nan 0.000 0.456 59 Y N -0.348 119.949 120.300 -0.004 0.000 2.468 59 Y HA 0.119 4.669 4.550 0.000 0.000 0.268 59 Y C 0.690 176.624 175.900 0.057 0.000 1.177 59 Y CA -0.366 57.757 58.100 0.038 0.000 1.265 59 Y CB -0.229 38.239 38.460 0.015 0.000 1.103 59 Y HN -0.154 nan 8.280 nan 0.000 0.522 60 N N 0.802 119.574 118.700 0.121 0.000 2.735 60 N HA -0.236 4.504 4.740 0.000 0.000 0.248 60 N C -0.860 174.668 175.510 0.030 0.000 1.083 60 N CA 0.333 53.441 53.050 0.097 0.000 0.703 60 N CB -1.424 37.159 38.487 0.159 0.000 1.005 60 N HN 0.374 nan 8.380 nan 0.000 0.550 61 I N 0.896 121.374 120.570 -0.153 0.000 2.396 61 I HA 0.091 4.261 4.170 0.000 0.000 0.289 61 I C 0.864 176.866 176.117 -0.192 0.000 1.056 61 I CA -0.193 60.850 61.300 -0.427 0.000 1.365 61 I CB 0.810 38.451 38.000 -0.598 0.000 1.407 61 I HN 0.145 nan 8.210 nan 0.000 0.509 62 Q N 5.396 125.122 119.800 -0.124 0.000 2.385 62 Q HA 0.430 4.770 4.340 0.000 0.000 0.262 62 Q C -0.175 175.781 176.000 -0.072 0.000 1.050 62 Q CA -1.154 54.616 55.803 -0.056 0.000 0.903 62 Q CB 1.170 29.913 28.738 0.009 0.000 1.325 62 Q HN 0.495 nan 8.270 nan 0.000 0.485 63 R N 0.865 121.331 120.500 -0.057 0.000 2.494 63 R HA -0.132 4.208 4.340 0.000 0.000 0.291 63 R C -0.356 175.902 176.300 -0.069 0.000 0.953 63 R CA 1.050 57.104 56.100 -0.078 0.000 1.098 63 R CB -0.010 30.260 30.300 -0.049 0.000 0.911 63 R HN 0.695 nan 8.270 nan 0.000 0.407 64 E N 0.518 120.617 120.200 -0.168 0.000 3.496 64 E HA -0.234 4.116 4.350 0.000 0.000 0.300 64 E C -0.595 176.042 176.600 0.062 0.000 0.877 64 E CA 0.912 57.223 56.400 -0.148 0.000 1.050 64 E CB -0.998 28.741 29.700 0.064 0.000 1.532 64 E HN 0.630 nan 8.360 nan 0.000 0.447 65 S N 0.368 116.079 115.700 0.019 0.000 2.584 65 S HA 0.247 4.717 4.470 0.000 0.000 0.270 65 S C 0.322 175.031 174.600 0.181 0.000 1.346 65 S CA 0.105 58.389 58.200 0.140 0.000 1.018 65 S CB 1.104 64.311 63.200 0.011 0.000 0.899 65 S HN 0.170 nan 8.310 nan 0.000 0.542 66 T N 2.890 117.623 114.554 0.298 0.000 2.792 66 T HA 0.527 4.877 4.350 0.000 0.000 0.280 66 T C -0.816 174.013 174.700 0.215 0.000 0.990 66 T CA -0.518 61.718 62.100 0.227 0.000 0.960 66 T CB 0.671 69.637 68.868 0.162 0.000 0.939 66 T HN 0.162 nan 8.240 nan 0.000 0.439 67 L N 3.104 124.371 121.223 0.074 0.000 2.334 67 L HA 0.465 4.805 4.340 0.000 0.000 0.272 67 L C 0.282 177.090 176.870 -0.103 0.000 1.020 67 L CA -0.623 54.267 54.840 0.082 0.000 0.812 67 L CB 1.022 43.101 42.059 0.034 0.000 1.264 67 L HN 0.602 nan 8.230 nan 0.000 0.439 68 H N 2.477 121.597 119.070 0.084 0.000 2.476 68 H HA 0.381 4.937 4.556 0.000 0.000 0.328 68 H C -0.993 174.354 175.328 0.032 0.000 1.073 68 H CA -0.787 55.291 56.048 0.049 0.000 1.229 68 H CB 2.336 32.118 29.762 0.032 0.000 1.432 68 H HN 0.292 nan 8.280 nan 0.000 0.477 69 L N 4.989 126.275 121.223 0.106 0.000 2.255 69 L HA 0.253 4.593 4.340 0.000 0.000 0.289 69 L C -0.937 175.974 176.870 0.069 0.000 1.046 69 L CA -0.412 54.468 54.840 0.067 0.000 0.816 69 L CB 0.569 42.650 42.059 0.038 0.000 1.197 69 L HN 0.266 nan 8.230 nan 0.000 0.427 70 V N 6.356 126.303 119.914 0.055 0.000 2.483 70 V HA 0.425 4.545 4.120 0.000 0.000 0.295 70 V C 0.171 176.281 176.094 0.027 0.000 1.035 70 V CA -0.701 61.622 62.300 0.039 0.000 0.896 70 V CB 1.674 33.515 31.823 0.030 0.000 0.986 70 V HN 0.582 nan 8.190 nan 0.000 0.447 71 L N 4.475 125.711 121.223 0.022 0.000 2.307 71 L HA 0.558 4.898 4.340 0.000 0.000 0.282 71 L C 0.574 177.452 176.870 0.013 0.000 1.051 71 L CA -0.519 54.331 54.840 0.017 0.000 0.804 71 L CB 1.260 43.328 42.059 0.015 0.000 1.197 71 L HN 0.625 nan 8.230 nan 0.000 0.431 72 R N 4.153 124.660 120.500 0.012 0.000 2.288 72 R HA 0.260 4.600 4.340 0.000 0.000 0.330 72 R C -0.446 175.859 176.300 0.008 0.000 1.069 72 R CA -0.598 55.508 56.100 0.010 0.000 0.941 72 R CB 0.171 30.477 30.300 0.009 0.000 0.998 72 R HN 0.576 nan 8.270 nan 0.000 0.452 73 L N 5.079 126.306 121.223 0.007 0.000 2.720 73 L HA -0.124 4.216 4.340 0.000 0.000 0.289 73 L C 0.966 177.840 176.870 0.006 0.000 1.232 73 L CA 0.739 55.583 54.840 0.006 0.000 0.915 73 L CB -0.067 41.995 42.059 0.005 0.000 1.184 73 L HN 0.532 nan 8.230 nan 0.000 0.491 74 R N 3.448 123.952 120.500 0.006 0.000 2.473 74 R HA 0.280 4.620 4.340 0.000 0.000 0.315 74 R C 0.632 176.934 176.300 0.005 0.000 0.972 74 R CA 0.811 56.914 56.100 0.005 0.000 1.047 74 R CB 0.107 30.410 30.300 0.005 0.000 0.932 74 R HN 0.930 nan 8.270 nan 0.000 0.411 75 G N 0.000 108.803 108.800 0.005 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 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925