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 3a33_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 176.254 176.300 -0.076 0.000 0.000 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.000 1 M CB 0.000 32.578 32.600 -0.036 0.000 0.000 2 Q N 2.887 122.629 119.800 -0.097 0.000 2.245 2 Q HA 0.856 5.197 4.340 0.002 0.000 0.256 2 Q C -1.436 174.443 176.000 -0.202 0.000 0.942 2 Q CA -0.827 54.870 55.803 -0.177 0.000 0.896 2 Q CB 1.882 30.488 28.738 -0.220 0.000 1.272 2 Q HN 0.763 nan 8.270 nan 0.000 0.442 3 I N -0.966 119.449 120.570 -0.259 0.000 2.934 3 I HA 0.616 4.787 4.170 0.002 0.000 0.306 3 I C -1.405 174.500 176.117 -0.354 0.000 1.110 3 I CA -1.321 59.860 61.300 -0.199 0.000 1.019 3 I CB 1.703 39.653 38.000 -0.084 0.000 1.227 3 I HN 0.507 nan 8.210 nan 0.000 0.434 4 F N 2.755 122.689 119.950 -0.027 0.000 2.432 4 F HA 0.715 5.243 4.527 0.001 0.000 0.329 4 F C -0.072 175.702 175.800 -0.044 0.000 1.076 4 F CA -0.879 57.102 58.000 -0.032 0.000 1.018 4 F CB 2.042 41.023 39.000 -0.032 0.000 1.201 4 F HN 0.118 nan 8.300 nan 0.000 0.489 5 V N 2.623 122.619 119.914 0.138 0.000 2.447 5 V HA 0.315 4.436 4.120 0.002 0.000 0.292 5 V C -0.443 175.679 176.094 0.046 0.000 1.021 5 V CA -1.229 61.105 62.300 0.056 0.000 0.850 5 V CB 1.466 33.303 31.823 0.024 0.000 1.005 5 V HN 0.636 nan 8.190 nan 0.000 0.426 6 K N 2.693 123.085 120.400 -0.013 0.000 2.143 6 K HA 0.653 4.974 4.320 0.002 0.000 0.272 6 K C 0.382 176.997 176.600 0.024 0.000 1.001 6 K CA -0.381 55.897 56.287 -0.015 0.000 0.915 6 K CB 1.892 34.342 32.500 -0.083 0.000 1.047 6 K HN 0.854 nan 8.250 nan 0.000 0.458 7 T N -1.370 113.206 114.554 0.038 0.000 2.922 7 T HA 0.340 4.691 4.350 0.002 0.000 0.281 7 T C 1.022 175.753 174.700 0.053 0.000 1.005 7 T CA -0.906 61.222 62.100 0.048 0.000 0.982 7 T CB 0.507 69.396 68.868 0.034 0.000 1.158 7 T HN 0.438 nan 8.240 nan 0.000 0.566 8 L N 0.680 121.930 121.223 0.046 0.000 2.591 8 L HA 0.154 4.495 4.340 0.002 0.000 0.228 8 L C 2.101 178.986 176.870 0.025 0.000 1.133 8 L CA 0.363 55.225 54.840 0.036 0.000 0.880 8 L CB -0.579 41.498 42.059 0.029 0.000 1.033 8 L HN 0.924 nan 8.230 nan 0.000 0.450 9 T N -3.485 111.084 114.554 0.024 0.000 3.324 9 T HA 0.206 4.557 4.350 0.002 0.000 0.250 9 T C 1.693 176.404 174.700 0.019 0.000 1.059 9 T CA 0.347 62.458 62.100 0.019 0.000 0.951 9 T CB 0.171 69.049 68.868 0.017 0.000 1.030 9 T HN 0.447 nan 8.240 nan 0.000 0.576 10 G N 2.018 110.831 108.800 0.022 0.000 2.448 10 G HA2 -0.436 3.525 3.960 0.002 0.000 0.257 10 G HA3 -0.436 3.525 3.960 0.002 0.000 0.257 10 G C 0.230 175.141 174.900 0.019 0.000 0.997 10 G CA 1.039 46.151 45.100 0.020 0.000 0.635 10 G HN 0.953 nan 8.290 nan 0.000 0.556 11 K N 0.992 121.404 120.400 0.021 0.000 2.380 11 K HA 0.404 4.725 4.320 0.002 0.000 0.267 11 K C -0.623 175.996 176.600 0.032 0.000 0.990 11 K CA 0.719 57.020 56.287 0.024 0.000 0.946 11 K CB 0.287 32.800 32.500 0.022 0.000 0.937 11 K HN 0.095 nan 8.250 nan 0.000 0.491 12 T N 4.781 119.363 114.554 0.046 0.000 2.840 12 T HA 0.384 4.735 4.350 0.002 0.000 0.287 12 T C -0.320 174.435 174.700 0.091 0.000 0.991 12 T CA -0.740 61.408 62.100 0.080 0.000 0.964 12 T CB 0.408 69.337 68.868 0.101 0.000 0.954 12 T HN 0.635 nan 8.240 nan 0.000 0.438 13 I N 0.552 121.169 120.570 0.078 0.000 2.750 13 I HA 0.882 5.053 4.170 0.002 0.000 0.308 13 I C 0.086 176.210 176.117 0.011 0.000 1.016 13 I CA -0.800 60.524 61.300 0.041 0.000 1.098 13 I CB 2.122 40.130 38.000 0.013 0.000 1.279 13 I HN 0.575 nan 8.210 nan 0.000 0.454 14 T N 2.626 117.138 114.554 -0.070 0.000 2.918 14 T HA 0.779 5.130 4.350 0.002 0.000 0.286 14 T C -0.708 173.899 174.700 -0.156 0.000 1.026 14 T CA -0.713 61.257 62.100 -0.216 0.000 1.031 14 T CB 1.742 70.425 68.868 -0.309 0.000 1.046 14 T HN 0.486 nan 8.240 nan 0.000 0.479 15 L N 1.264 122.377 121.223 -0.183 0.000 2.422 15 L HA 0.626 4.967 4.340 0.002 0.000 0.264 15 L C -0.514 176.278 176.870 -0.129 0.000 0.984 15 L CA -0.799 53.969 54.840 -0.121 0.000 0.819 15 L CB 2.065 44.070 42.059 -0.090 0.000 1.330 15 L HN 0.892 nan 8.230 nan 0.000 0.410 16 E N 1.945 122.088 120.200 -0.094 0.000 2.146 16 E HA 0.645 4.996 4.350 0.002 0.000 0.282 16 E C -1.080 175.482 176.600 -0.064 0.000 0.989 16 E CA -0.312 56.039 56.400 -0.081 0.000 0.799 16 E CB 1.036 30.697 29.700 -0.065 0.000 1.088 16 E HN 0.402 nan 8.360 nan 0.000 0.397 17 V N 0.795 120.672 119.914 -0.062 0.000 3.181 17 V HA 0.682 4.803 4.120 0.002 0.000 0.308 17 V C -0.829 175.240 176.094 -0.042 0.000 1.214 17 V CA -1.014 61.256 62.300 -0.050 0.000 1.053 17 V CB 2.159 33.949 31.823 -0.056 0.000 1.069 17 V HN 0.510 nan 8.190 nan 0.000 0.441 18 E N 1.386 121.566 120.200 -0.034 0.000 2.221 18 E HA 0.491 4.842 4.350 0.002 0.000 0.268 18 E C -2.240 174.343 176.600 -0.027 0.000 0.933 18 E CA -2.235 54.149 56.400 -0.028 0.000 0.809 18 E CB 2.072 31.759 29.700 -0.022 0.000 1.190 18 E HN 0.491 nan 8.360 nan 0.000 0.406 19 P HA -0.186 nan 4.420 nan 0.000 0.217 19 P C 1.166 178.456 177.300 -0.018 0.000 1.148 19 P CA 1.658 64.743 63.100 -0.023 0.000 0.828 19 P CB 0.254 31.943 31.700 -0.019 0.000 0.783 20 S N -2.708 112.983 115.700 -0.015 0.000 2.561 20 S HA -0.017 4.454 4.470 0.002 0.000 0.225 20 S C 0.742 175.337 174.600 -0.009 0.000 0.977 20 S CA 0.031 58.223 58.200 -0.012 0.000 0.926 20 S CB -0.907 62.286 63.200 -0.012 0.000 0.769 20 S HN 0.028 nan 8.310 nan 0.000 0.533 21 D N 3.689 124.083 120.400 -0.011 0.000 2.488 21 D HA 0.143 4.784 4.640 0.002 0.000 0.238 21 D C 0.776 177.078 176.300 0.004 0.000 1.138 21 D CA 0.692 54.687 54.000 -0.008 0.000 0.873 21 D CB 1.243 42.034 40.800 -0.015 0.000 1.183 21 D HN 0.541 nan 8.370 nan 0.000 0.458 22 T N -0.589 113.970 114.554 0.009 0.000 2.816 22 T HA 0.173 4.524 4.350 0.002 0.000 0.282 22 T C 1.805 176.521 174.700 0.027 0.000 0.993 22 T CA -0.886 61.228 62.100 0.024 0.000 0.994 22 T CB 0.798 69.678 68.868 0.021 0.000 1.025 22 T HN 0.130 nan 8.240 nan 0.000 0.529 23 I N 0.298 120.897 120.570 0.048 0.000 2.315 23 I HA -0.070 4.101 4.170 0.002 0.000 0.248 23 I C 2.659 178.787 176.117 0.019 0.000 1.117 23 I CA 1.198 62.519 61.300 0.035 0.000 1.404 23 I CB -1.383 36.651 38.000 0.057 0.000 1.071 23 I HN 0.758 nan 8.210 nan 0.000 0.419 24 E N 1.127 121.341 120.200 0.022 0.000 2.110 24 E HA -0.201 4.150 4.350 0.002 0.000 0.193 24 E C 1.852 178.455 176.600 0.006 0.000 0.988 24 E CA 0.843 57.251 56.400 0.013 0.000 0.804 24 E CB -0.149 29.559 29.700 0.014 0.000 0.745 24 E HN 0.464 nan 8.360 nan 0.000 0.458 25 N N 0.256 118.959 118.700 0.005 0.000 2.069 25 N HA -0.145 4.596 4.740 0.002 0.000 0.191 25 N C 2.017 177.523 175.510 -0.007 0.000 1.031 25 N CA 1.132 54.181 53.050 -0.002 0.000 0.852 25 N CB -0.543 37.942 38.487 -0.003 0.000 1.018 25 N HN 0.027 nan 8.380 nan 0.000 0.423 26 V N 1.522 121.432 119.914 -0.007 0.000 2.407 26 V HA -0.196 3.925 4.120 0.002 0.000 0.248 26 V C 2.119 178.207 176.094 -0.010 0.000 1.055 26 V CA 1.484 63.775 62.300 -0.014 0.000 1.049 26 V CB -0.380 31.432 31.823 -0.020 0.000 0.662 26 V HN 0.335 nan 8.190 nan 0.000 0.455 27 K N 0.337 120.735 120.400 -0.004 0.000 2.097 27 K HA -0.066 4.255 4.320 0.002 0.000 0.205 27 K C 2.356 178.954 176.600 -0.002 0.000 1.050 27 K CA 1.311 57.598 56.287 -0.001 0.000 0.938 27 K CB -0.407 32.095 32.500 0.003 0.000 0.718 27 K HN 0.466 nan 8.250 nan 0.000 0.442 28 A N 2.239 125.057 122.820 -0.003 0.000 1.883 28 A HA -0.236 4.085 4.320 0.002 0.000 0.217 28 A C 1.925 179.504 177.584 -0.007 0.000 1.186 28 A CA 1.731 53.766 52.037 -0.004 0.000 0.624 28 A CB -0.365 18.633 19.000 -0.004 0.000 0.822 28 A HN 0.211 nan 8.150 nan 0.000 0.444 29 K N -0.563 119.830 120.400 -0.011 0.000 2.097 29 K HA -0.046 4.275 4.320 0.002 0.000 0.206 29 K C 1.756 178.348 176.600 -0.014 0.000 1.049 29 K CA 1.519 57.797 56.287 -0.015 0.000 0.933 29 K CB -0.359 32.128 32.500 -0.022 0.000 0.717 29 K HN 0.548 nan 8.250 nan 0.000 0.442 30 I N 1.112 121.676 120.570 -0.011 0.000 2.315 30 I HA -0.282 3.889 4.170 0.002 0.000 0.248 30 I C 2.789 178.904 176.117 -0.004 0.000 1.117 30 I CA 1.117 62.413 61.300 -0.007 0.000 1.404 30 I CB -0.193 37.805 38.000 -0.003 0.000 1.071 30 I HN 0.255 nan 8.210 nan 0.000 0.419 31 Q N 0.948 120.746 119.800 -0.003 0.000 2.096 31 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 31 Q C 1.688 177.686 176.000 -0.003 0.000 0.982 31 Q CA 2.008 57.810 55.803 -0.002 0.000 0.850 31 Q CB 0.048 28.785 28.738 -0.001 0.000 0.901 31 Q HN 0.431 nan 8.270 nan 0.000 0.422 32 D N 0.630 121.026 120.400 -0.006 0.000 2.104 32 D HA -0.197 4.444 4.640 0.002 0.000 0.194 32 D C 1.593 177.888 176.300 -0.007 0.000 0.994 32 D CA 2.034 56.030 54.000 -0.007 0.000 0.830 32 D CB -0.095 40.700 40.800 -0.010 0.000 0.959 32 D HN 0.538 nan 8.370 nan 0.000 0.452 33 K N -0.315 120.080 120.400 -0.009 0.000 2.367 33 K HA 0.134 4.455 4.320 0.002 0.000 0.194 33 K C 1.044 177.641 176.600 -0.004 0.000 1.027 33 K CA 0.529 56.811 56.287 -0.008 0.000 1.075 33 K CB 0.545 33.038 32.500 -0.012 0.000 0.845 33 K HN -0.097 nan 8.250 nan 0.000 0.529 34 E N 0.270 120.468 120.200 -0.002 0.000 2.508 34 E HA 0.099 4.450 4.350 0.002 0.000 0.217 34 E C 0.794 177.395 176.600 0.002 0.000 0.896 34 E CA 0.600 57.001 56.400 0.001 0.000 1.118 34 E CB 1.220 30.922 29.700 0.003 0.000 1.133 34 E HN 0.441 nan 8.360 nan 0.000 0.526 35 G N 2.397 111.197 108.800 0.001 0.000 2.147 35 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 35 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 35 G C 0.226 175.128 174.900 0.002 0.000 1.005 35 G CA 0.397 45.498 45.100 0.001 0.000 0.713 35 G HN 0.231 nan 8.290 nan 0.000 0.515 36 I N 1.544 122.116 120.570 0.003 0.000 2.325 36 I HA 0.299 4.470 4.170 0.002 0.000 0.291 36 I C -1.902 174.218 176.117 0.004 0.000 1.019 36 I CA -2.507 58.795 61.300 0.004 0.000 1.302 36 I CB 1.350 39.354 38.000 0.006 0.000 1.401 36 I HN -0.163 nan 8.210 nan 0.000 0.485 37 P HA 0.059 nan 4.420 nan 0.000 0.264 37 P C -2.072 175.231 177.300 0.005 0.000 1.193 37 P CA -1.020 62.083 63.100 0.004 0.000 0.763 37 P CB 0.117 31.819 31.700 0.004 0.000 0.810 38 P HA -0.238 nan 4.420 nan 0.000 0.217 38 P C 0.968 178.272 177.300 0.007 0.000 1.151 38 P CA 1.656 64.759 63.100 0.005 0.000 0.849 38 P CB -0.204 31.499 31.700 0.005 0.000 0.787 39 D N -0.795 119.609 120.400 0.007 0.000 2.218 39 D HA -0.203 4.438 4.640 0.002 0.000 0.204 39 D C 1.857 178.161 176.300 0.007 0.000 0.976 39 D CA 1.068 55.073 54.000 0.007 0.000 0.853 39 D CB -1.303 39.501 40.800 0.007 0.000 0.939 39 D HN 0.235 nan 8.370 nan 0.000 0.481 40 Q N -0.449 119.356 119.800 0.007 0.000 2.435 40 Q HA -0.022 4.319 4.340 0.002 0.000 0.207 40 Q C 0.089 176.095 176.000 0.009 0.000 0.956 40 Q CA 0.209 56.017 55.803 0.008 0.000 0.917 40 Q CB 0.160 28.903 28.738 0.007 0.000 0.997 40 Q HN 0.431 nan 8.270 nan 0.000 0.497 41 Q N 0.918 120.724 119.800 0.009 0.000 2.274 41 Q HA 0.306 4.647 4.340 0.002 0.000 0.256 41 Q C -0.993 175.014 176.000 0.012 0.000 0.927 41 Q CA -0.040 55.770 55.803 0.011 0.000 0.939 41 Q CB 1.300 30.044 28.738 0.010 0.000 1.201 41 Q HN 0.049 nan 8.270 nan 0.000 0.426 42 R N 2.548 123.057 120.500 0.014 0.000 2.343 42 R HA 0.449 4.790 4.340 0.002 0.000 0.320 42 R C -0.792 175.520 176.300 0.020 0.000 0.956 42 R CA -0.447 55.661 56.100 0.013 0.000 0.836 42 R CB 1.074 31.381 30.300 0.011 0.000 1.151 42 R HN 0.425 nan 8.270 nan 0.000 0.450 43 L N 4.979 126.208 121.223 0.011 0.000 2.295 43 L HA 0.561 4.902 4.340 0.002 0.000 0.285 43 L C -0.278 176.600 176.870 0.012 0.000 1.035 43 L CA -0.618 54.232 54.840 0.017 0.000 0.806 43 L CB 1.276 43.331 42.059 -0.007 0.000 1.214 43 L HN 0.495 nan 8.230 nan 0.000 0.426 44 I N 3.102 123.716 120.570 0.074 0.000 2.498 44 I HA 0.424 4.595 4.170 0.002 0.000 0.290 44 I C -1.189 175.066 176.117 0.230 0.000 1.032 44 I CA -0.473 60.874 61.300 0.079 0.000 1.073 44 I CB 2.374 40.389 38.000 0.025 0.000 1.251 44 I HN 0.369 nan 8.210 nan 0.000 0.426 45 F N 5.455 125.385 119.950 -0.033 0.000 2.581 45 F HA 0.651 5.178 4.527 0.001 0.000 0.311 45 F C 0.534 176.340 175.800 0.010 0.000 1.113 45 F CA -0.512 57.500 58.000 0.019 0.000 0.935 45 F CB 1.916 40.880 39.000 -0.059 0.000 1.232 45 F HN 0.636 nan 8.300 nan 0.000 0.445 46 A N 3.673 126.046 122.820 -0.744 0.000 2.665 46 A HA 0.134 4.455 4.320 0.002 0.000 0.301 46 A C 1.610 179.065 177.584 -0.215 0.000 1.509 46 A CA 1.690 53.401 52.037 -0.544 0.000 0.789 46 A CB -2.210 16.396 19.000 -0.658 0.000 1.024 46 A HN 2.752 nan 8.150 nan 0.000 0.460 47 G N -2.068 106.633 108.800 -0.165 0.000 2.184 47 G HA2 -0.276 3.685 3.960 0.002 0.000 0.264 47 G HA3 -0.276 3.685 3.960 0.002 0.000 0.264 47 G C 0.031 174.896 174.900 -0.058 0.000 0.975 47 G CA 1.104 46.138 45.100 -0.109 0.000 0.642 47 G HN 1.230 nan 8.290 nan 0.000 0.536 48 K N 0.230 120.609 120.400 -0.036 0.000 2.292 48 K HA 0.472 4.793 4.320 0.002 0.000 0.257 48 K C 0.093 176.673 176.600 -0.033 0.000 0.940 48 K CA -0.661 55.624 56.287 -0.002 0.000 0.811 48 K CB 1.842 34.381 32.500 0.065 0.000 1.120 48 K HN 0.224 nan 8.250 nan 0.000 0.428 49 Q N 3.739 123.527 119.800 -0.020 0.000 2.286 49 Q HA 0.110 4.451 4.340 0.002 0.000 0.267 49 Q C -0.761 175.206 176.000 -0.056 0.000 1.028 49 Q CA -0.186 55.600 55.803 -0.029 0.000 0.901 49 Q CB 0.435 29.169 28.738 -0.005 0.000 1.183 49 Q HN 0.468 nan 8.270 nan 0.000 0.392 50 L N 3.975 125.119 121.223 -0.132 0.000 2.380 50 L HA 0.210 4.551 4.340 0.002 0.000 0.273 50 L C 0.243 177.112 176.870 -0.002 0.000 1.138 50 L CA -0.002 54.698 54.840 -0.233 0.000 0.832 50 L CB 0.623 42.461 42.059 -0.369 0.000 1.124 50 L HN 0.610 nan 8.230 nan 0.000 0.454 51 E N 1.730 122.024 120.200 0.157 0.000 2.249 51 E HA 0.027 4.378 4.350 0.002 0.000 0.280 51 E C -0.073 176.605 176.600 0.131 0.000 1.016 51 E CA -0.648 55.842 56.400 0.149 0.000 0.830 51 E CB 1.454 31.260 29.700 0.178 0.000 1.081 51 E HN 0.495 nan 8.360 nan 0.000 0.395 52 D N 2.724 123.170 120.400 0.077 0.000 2.158 52 D HA -0.128 4.513 4.640 0.002 0.000 0.197 52 D C 1.706 178.041 176.300 0.057 0.000 0.995 52 D CA 1.171 55.205 54.000 0.056 0.000 0.846 52 D CB -0.027 40.795 40.800 0.036 0.000 0.941 52 D HN 0.693 nan 8.370 nan 0.000 0.456 53 G N -0.051 108.784 108.800 0.058 0.000 2.777 53 G HA2 -0.080 3.881 3.960 0.002 0.000 0.211 53 G HA3 -0.080 3.881 3.960 0.002 0.000 0.211 53 G C 0.916 175.841 174.900 0.043 0.000 1.149 53 G CA -0.179 44.946 45.100 0.041 0.000 0.785 53 G HN 0.051 nan 8.290 nan 0.000 0.536 54 R N 0.846 121.392 120.500 0.077 0.000 2.615 54 R HA 0.332 4.673 4.340 0.002 0.000 0.270 54 R C 0.574 176.921 176.300 0.078 0.000 1.081 54 R CA 0.051 56.185 56.100 0.056 0.000 1.154 54 R CB 0.230 30.567 30.300 0.063 0.000 1.063 54 R HN 0.250 nan 8.270 nan 0.000 0.519 55 T N -2.336 112.233 114.554 0.025 0.000 2.912 55 T HA 0.299 4.650 4.350 0.002 0.000 0.280 55 T C 1.846 176.598 174.700 0.086 0.000 0.989 55 T CA -0.897 61.225 62.100 0.037 0.000 0.995 55 T CB 0.774 69.640 68.868 -0.002 0.000 1.077 55 T HN 0.428 nan 8.240 nan 0.000 0.531 56 L N 1.083 122.340 121.223 0.056 0.000 2.042 56 L HA -0.144 4.197 4.340 0.002 0.000 0.210 56 L C 3.150 180.035 176.870 0.025 0.000 1.076 56 L CA 1.920 56.782 54.840 0.037 0.000 0.749 56 L CB -0.892 41.146 42.059 -0.035 0.000 0.893 56 L HN 0.956 nan 8.230 nan 0.000 0.432 57 S N -1.328 114.370 115.700 -0.004 0.000 2.423 57 S HA -0.174 4.297 4.470 0.002 0.000 0.231 57 S C 1.492 176.070 174.600 -0.036 0.000 1.014 57 S CA 1.096 59.286 58.200 -0.016 0.000 0.965 57 S CB -0.408 62.780 63.200 -0.019 0.000 0.785 57 S HN 0.374 nan 8.310 nan 0.000 0.495 58 D N 0.963 121.309 120.400 -0.090 0.000 2.221 58 D HA -0.077 4.564 4.640 0.002 0.000 0.204 58 D C 0.858 176.976 176.300 -0.304 0.000 0.982 58 D CA 1.146 55.009 54.000 -0.228 0.000 0.857 58 D CB -0.321 40.255 40.800 -0.374 0.000 0.934 58 D HN 0.656 nan 8.370 nan 0.000 0.475 59 Y N -0.086 120.218 120.300 0.006 0.000 2.468 59 Y HA 0.153 4.704 4.550 0.001 0.000 0.268 59 Y C 0.785 176.727 175.900 0.070 0.000 1.177 59 Y CA -0.231 57.903 58.100 0.055 0.000 1.265 59 Y CB -0.170 38.316 38.460 0.043 0.000 1.103 59 Y HN -0.088 nan 8.280 nan 0.000 0.522 60 N N 0.861 119.631 118.700 0.117 0.000 2.741 60 N HA -0.233 4.508 4.740 0.002 0.000 0.250 60 N C -0.701 174.830 175.510 0.035 0.000 1.115 60 N CA -0.128 52.980 53.050 0.098 0.000 0.724 60 N CB -0.913 37.668 38.487 0.156 0.000 1.090 60 N HN 0.288 nan 8.380 nan 0.000 0.558 61 I N 1.932 122.411 120.570 -0.151 0.000 2.505 61 I HA 0.000 4.171 4.170 0.002 0.000 0.287 61 I C 0.908 176.944 176.117 -0.135 0.000 1.104 61 I CA 0.524 61.604 61.300 -0.367 0.000 1.387 61 I CB 0.753 38.432 38.000 -0.536 0.000 1.404 61 I HN 0.172 nan 8.210 nan 0.000 0.528 62 Q N 5.937 125.701 119.800 -0.061 0.000 2.852 62 Q HA 0.432 4.773 4.340 0.002 0.000 0.262 62 Q C -0.635 175.368 176.000 0.005 0.000 1.051 62 Q CA -1.269 54.529 55.803 -0.008 0.000 0.894 62 Q CB 1.302 30.059 28.738 0.031 0.000 1.381 62 Q HN 0.466 nan 8.270 nan 0.000 0.501 63 K N 0.546 120.956 120.400 0.017 0.000 2.401 63 K HA 0.097 4.418 4.320 0.002 0.000 0.278 63 K C -0.500 176.142 176.600 0.070 0.000 1.018 63 K CA -0.008 56.291 56.287 0.021 0.000 0.981 63 K CB 0.621 33.130 32.500 0.014 0.000 0.933 63 K HN 0.579 nan 8.250 nan 0.000 0.477 64 E N -0.333 119.927 120.200 0.101 0.000 3.916 64 E HA -0.176 4.175 4.350 0.002 0.000 0.331 64 E C -0.826 175.946 176.600 0.286 0.000 0.729 64 E CA 1.286 57.845 56.400 0.265 0.000 1.222 64 E CB -1.479 28.366 29.700 0.241 0.000 1.633 64 E HN 0.699 nan 8.360 nan 0.000 0.437 65 S N 0.080 115.889 115.700 0.182 0.000 2.576 65 S HA 0.322 4.793 4.470 0.002 0.000 0.272 65 S C 0.315 175.067 174.600 0.253 0.000 1.352 65 S CA 0.429 58.749 58.200 0.200 0.000 1.021 65 S CB 0.961 64.197 63.200 0.061 0.000 0.887 65 S HN 0.192 nan 8.310 nan 0.000 0.542 66 T N 3.106 117.823 114.554 0.272 0.000 2.812 66 T HA 0.526 4.877 4.350 0.002 0.000 0.282 66 T C -0.444 174.375 174.700 0.198 0.000 0.990 66 T CA -0.538 61.674 62.100 0.188 0.000 0.960 66 T CB 0.482 69.369 68.868 0.031 0.000 0.948 66 T HN 0.340 nan 8.240 nan 0.000 0.438 67 L N 2.601 123.881 121.223 0.095 0.000 2.334 67 L HA 0.631 4.972 4.340 0.002 0.000 0.270 67 L C -0.368 176.449 176.870 -0.087 0.000 1.018 67 L CA -1.226 53.682 54.840 0.112 0.000 0.811 67 L CB 1.069 43.174 42.059 0.076 0.000 1.271 67 L HN 0.650 nan 8.230 nan 0.000 0.443 68 H N 1.078 120.202 119.070 0.090 0.000 2.457 68 H HA 0.541 5.098 4.556 0.002 0.000 0.335 68 H C -0.868 174.479 175.328 0.033 0.000 1.115 68 H CA -0.518 55.559 56.048 0.049 0.000 1.219 68 H CB 1.901 31.680 29.762 0.027 0.000 1.471 68 H HN 0.276 nan 8.280 nan 0.000 0.491 69 L N 3.858 125.157 121.223 0.126 0.000 2.305 69 L HA 0.553 4.894 4.340 0.002 0.000 0.284 69 L C -1.422 175.490 176.870 0.069 0.000 1.013 69 L CA -0.539 54.346 54.840 0.076 0.000 0.819 69 L CB 1.037 43.123 42.059 0.046 0.000 1.227 69 L HN 0.466 nan 8.230 nan 0.000 0.417 70 V N 6.023 125.968 119.914 0.052 0.000 2.540 70 V HA 0.472 4.593 4.120 0.002 0.000 0.302 70 V C -0.377 175.731 176.094 0.023 0.000 1.035 70 V CA -0.612 61.709 62.300 0.036 0.000 0.873 70 V CB 1.726 33.565 31.823 0.026 0.000 0.992 70 V HN 0.562 nan 8.190 nan 0.000 0.428 71 L N 5.127 126.362 121.223 0.019 0.000 2.292 71 L HA 0.519 4.860 4.340 0.002 0.000 0.284 71 L C 0.769 177.646 176.870 0.011 0.000 1.065 71 L CA 0.082 54.930 54.840 0.014 0.000 0.806 71 L CB 0.877 42.944 42.059 0.013 0.000 1.175 71 L HN 0.539 nan 8.230 nan 0.000 0.431 72 R N 1.985 122.490 120.500 0.009 0.000 2.738 72 R HA 0.249 4.590 4.340 0.002 0.000 0.268 72 R C -0.743 175.561 176.300 0.006 0.000 1.062 72 R CA -0.934 55.170 56.100 0.007 0.000 1.158 72 R CB 0.240 30.544 30.300 0.007 0.000 1.046 72 R HN 0.226 nan 8.270 nan 0.000 0.493 73 L N 2.969 124.195 121.223 0.005 0.000 2.360 73 L HA 0.175 4.516 4.340 0.002 0.000 0.276 73 L C 0.587 177.459 176.870 0.004 0.000 1.121 73 L CA 0.623 55.466 54.840 0.004 0.000 0.845 73 L CB 0.186 42.247 42.059 0.003 0.000 1.143 73 L HN 0.570 nan 8.230 nan 0.000 0.452 74 R N 2.788 123.291 120.500 0.004 0.000 2.621 74 R HA 0.736 5.077 4.340 0.002 0.000 0.284 74 R C -0.266 176.036 176.300 0.004 0.000 0.998 74 R CA -0.644 55.458 56.100 0.004 0.000 0.895 74 R CB 1.356 31.659 30.300 0.004 0.000 1.195 74 R HN 0.642 nan 8.270 nan 0.000 0.450 75 G N 1.039 109.841 108.800 0.003 0.000 2.616 75 G HA2 0.398 4.359 3.960 0.002 0.000 0.268 75 G HA3 0.398 4.359 3.960 0.002 0.000 0.268 75 G C 0.127 175.029 174.900 0.003 0.000 1.213 75 G CA -0.350 44.751 45.100 0.003 0.000 0.926 75 G HN 0.748 nan 8.290 nan 0.000 0.523 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.102 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925