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 1f9j_1_A 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 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 3.432 123.136 119.800 -0.160 0.000 2.271 2 Q HA 0.748 5.094 4.340 0.011 0.000 0.268 2 Q C -1.925 173.827 176.000 -0.413 0.000 1.021 2 Q CA -0.705 54.935 55.803 -0.272 0.000 0.802 2 Q CB 1.966 30.541 28.738 -0.271 0.000 1.282 2 Q HN 0.691 nan 8.270 nan 0.000 0.431 3 I N -0.947 119.339 120.570 -0.474 0.000 3.067 3 I HA 0.712 4.889 4.170 0.011 0.000 0.312 3 I C -1.335 174.372 176.117 -0.683 0.000 1.073 3 I CA -1.163 59.843 61.300 -0.490 0.000 1.016 3 I CB 1.766 39.616 38.000 -0.249 0.000 1.227 3 I HN 0.398 nan 8.210 nan 0.000 0.456 4 F N 1.716 121.638 119.950 -0.047 0.000 2.532 4 F HA 0.686 5.220 4.527 0.011 0.000 0.321 4 F C -0.360 175.396 175.800 -0.074 0.000 1.089 4 F CA -0.952 57.019 58.000 -0.049 0.000 0.926 4 F CB 2.231 41.208 39.000 -0.040 0.000 1.168 4 F HN 0.091 nan 8.300 nan 0.000 0.459 5 V N 2.802 122.790 119.914 0.123 0.000 2.376 5 V HA 0.348 4.475 4.120 0.011 0.000 0.287 5 V C -0.327 175.772 176.094 0.007 0.000 1.015 5 V CA -1.114 61.197 62.300 0.019 0.000 0.834 5 V CB 1.462 33.289 31.823 0.007 0.000 1.001 5 V HN 0.660 nan 8.190 nan 0.000 0.428 6 K N 3.103 123.456 120.400 -0.079 0.000 2.172 6 K HA 0.622 4.948 4.320 0.011 0.000 0.276 6 K C 0.278 176.893 176.600 0.024 0.000 1.013 6 K CA -0.320 55.941 56.287 -0.044 0.000 0.913 6 K CB 1.362 33.807 32.500 -0.092 0.000 1.055 6 K HN 0.855 nan 8.250 nan 0.000 0.461 7 T N 0.865 115.445 114.554 0.045 0.000 2.944 7 T HA 0.135 4.492 4.350 0.011 0.000 0.284 7 T C 1.214 175.955 174.700 0.068 0.000 1.010 7 T CA -0.962 61.171 62.100 0.055 0.000 1.025 7 T CB 1.121 70.011 68.868 0.036 0.000 1.079 7 T HN 0.549 nan 8.240 nan 0.000 0.516 8 L N 1.447 122.705 121.223 0.058 0.000 1.978 8 L HA -0.107 4.240 4.340 0.011 0.000 0.218 8 L C 2.643 179.535 176.870 0.037 0.000 1.075 8 L CA 2.444 57.313 54.840 0.048 0.000 0.767 8 L CB -1.609 40.469 42.059 0.031 0.000 0.890 8 L HN 0.957 nan 8.230 nan 0.000 0.434 9 T N -0.635 113.936 114.554 0.028 0.000 2.760 9 T HA -0.073 4.284 4.350 0.011 0.000 0.269 9 T C 1.311 176.023 174.700 0.020 0.000 1.047 9 T CA 1.832 63.944 62.100 0.020 0.000 1.139 9 T CB -0.589 68.289 68.868 0.016 0.000 0.855 9 T HN 0.858 nan 8.240 nan 0.000 0.471 10 G N 0.656 109.472 108.800 0.027 0.000 2.229 10 G HA2 -0.183 3.784 3.960 0.011 0.000 0.189 10 G HA3 -0.183 3.784 3.960 0.011 0.000 0.189 10 G C 0.145 175.052 174.900 0.010 0.000 1.000 10 G CA 0.131 45.244 45.100 0.021 0.000 0.663 10 G HN 0.654 nan 8.290 nan 0.000 0.493 11 K N 1.325 121.733 120.400 0.013 0.000 2.448 11 K HA 0.456 4.783 4.320 0.011 0.000 0.278 11 K C -0.559 176.048 176.600 0.012 0.000 1.009 11 K CA 0.677 56.970 56.287 0.010 0.000 0.995 11 K CB 0.289 32.798 32.500 0.015 0.000 0.917 11 K HN 0.031 nan 8.250 nan 0.000 0.481 12 T N 5.377 119.937 114.554 0.009 0.000 2.786 12 T HA 0.399 4.755 4.350 0.011 0.000 0.283 12 T C -0.310 174.437 174.700 0.079 0.000 0.992 12 T CA -0.603 61.514 62.100 0.029 0.000 0.954 12 T CB 0.465 69.310 68.868 -0.038 0.000 0.934 12 T HN 0.458 nan 8.240 nan 0.000 0.440 13 I N 3.028 123.658 120.570 0.102 0.000 2.353 13 I HA 0.332 4.509 4.170 0.011 0.000 0.293 13 I C 0.515 176.726 176.117 0.155 0.000 0.992 13 I CA -0.414 60.944 61.300 0.095 0.000 1.268 13 I CB 1.454 39.484 38.000 0.050 0.000 1.387 13 I HN 0.502 nan 8.210 nan 0.000 0.478 14 T N 7.213 121.847 114.554 0.133 0.000 2.794 14 T HA 0.705 5.062 4.350 0.011 0.000 0.280 14 T C -0.313 174.358 174.700 -0.048 0.000 0.987 14 T CA -0.557 61.580 62.100 0.062 0.000 0.993 14 T CB 0.950 69.906 68.868 0.146 0.000 0.939 14 T HN 0.267 nan 8.240 nan 0.000 0.449 15 L N 2.131 123.268 121.223 -0.143 0.000 2.401 15 L HA 0.512 4.859 4.340 0.011 0.000 0.266 15 L C -0.107 176.680 176.870 -0.138 0.000 0.991 15 L CA -1.122 53.652 54.840 -0.110 0.000 0.818 15 L CB 2.114 44.118 42.059 -0.092 0.000 1.321 15 L HN 0.405 nan 8.230 nan 0.000 0.413 16 E N 3.070 123.214 120.200 -0.094 0.000 2.130 16 E HA 0.445 4.802 4.350 0.011 0.000 0.284 16 E C -0.609 175.944 176.600 -0.078 0.000 1.018 16 E CA -0.071 56.276 56.400 -0.088 0.000 0.817 16 E CB 1.879 31.542 29.700 -0.061 0.000 1.078 16 E HN 0.425 nan 8.360 nan 0.000 0.396 17 V N 0.240 120.101 119.914 -0.088 0.000 3.156 17 V HA 0.644 4.771 4.120 0.011 0.000 0.311 17 V C -0.356 175.698 176.094 -0.066 0.000 1.208 17 V CA -0.954 61.302 62.300 -0.074 0.000 1.063 17 V CB 2.586 34.357 31.823 -0.087 0.000 1.098 17 V HN 0.286 nan 8.190 nan 0.000 0.452 18 E N 0.534 120.700 120.200 -0.056 0.000 2.256 18 E HA 0.507 4.864 4.350 0.011 0.000 0.267 18 E C -2.343 174.226 176.600 -0.051 0.000 0.892 18 E CA -2.292 54.078 56.400 -0.049 0.000 0.775 18 E CB 2.126 31.803 29.700 -0.039 0.000 1.207 18 E HN 0.469 nan 8.360 nan 0.000 0.420 19 P HA -0.142 nan 4.420 nan 0.000 0.219 19 P C 0.940 178.212 177.300 -0.047 0.000 1.146 19 P CA 1.363 64.434 63.100 -0.049 0.000 0.808 19 P CB 0.314 31.990 31.700 -0.040 0.000 0.779 20 S N -3.029 112.646 115.700 -0.042 0.000 2.575 20 S HA 0.057 4.533 4.470 0.011 0.000 0.215 20 S C 0.641 175.219 174.600 -0.037 0.000 0.966 20 S CA -0.272 57.904 58.200 -0.040 0.000 0.911 20 S CB -0.668 62.512 63.200 -0.034 0.000 0.780 20 S HN 0.002 nan 8.310 nan 0.000 0.514 21 D N 3.844 124.222 120.400 -0.037 0.000 2.389 21 D HA 0.171 4.818 4.640 0.011 0.000 0.247 21 D C 0.744 177.029 176.300 -0.024 0.000 1.128 21 D CA 0.511 54.492 54.000 -0.031 0.000 0.884 21 D CB 1.583 42.361 40.800 -0.037 0.000 1.194 21 D HN 0.514 nan 8.370 nan 0.000 0.441 22 T N -0.324 114.221 114.554 -0.015 0.000 2.754 22 T HA 0.155 4.512 4.350 0.011 0.000 0.286 22 T C 1.780 176.488 174.700 0.014 0.000 0.997 22 T CA -0.815 61.285 62.100 -0.000 0.000 0.982 22 T CB 0.825 69.694 68.868 0.001 0.000 1.027 22 T HN 0.153 nan 8.240 nan 0.000 0.529 23 I N 0.243 120.839 120.570 0.044 0.000 2.546 23 I HA -0.024 4.153 4.170 0.011 0.000 0.255 23 I C 2.516 178.648 176.117 0.025 0.000 1.163 23 I CA 1.162 62.490 61.300 0.047 0.000 1.457 23 I CB -1.417 36.636 38.000 0.090 0.000 1.092 23 I HN 0.913 nan 8.210 nan 0.000 0.434 24 E N 1.366 121.580 120.200 0.023 0.000 2.077 24 E HA -0.241 4.116 4.350 0.011 0.000 0.193 24 E C 1.820 178.423 176.600 0.005 0.000 0.989 24 E CA 1.333 57.741 56.400 0.014 0.000 0.800 24 E CB 0.127 29.835 29.700 0.013 0.000 0.746 24 E HN 0.374 nan 8.360 nan 0.000 0.452 25 N N 0.142 118.842 118.700 -0.001 0.000 2.166 25 N HA -0.133 4.614 4.740 0.011 0.000 0.186 25 N C 1.827 177.330 175.510 -0.011 0.000 1.019 25 N CA 1.211 54.257 53.050 -0.008 0.000 0.856 25 N CB -0.234 38.245 38.487 -0.014 0.000 0.993 25 N HN 0.078 nan 8.380 nan 0.000 0.426 26 V N 1.175 121.082 119.914 -0.012 0.000 2.427 26 V HA -0.135 3.992 4.120 0.011 0.000 0.248 26 V C 2.096 178.184 176.094 -0.011 0.000 1.051 26 V CA 1.315 63.604 62.300 -0.019 0.000 1.048 26 V CB -0.337 31.471 31.823 -0.024 0.000 0.666 26 V HN 0.280 nan 8.190 nan 0.000 0.456 27 K N 0.224 120.622 120.400 -0.003 0.000 2.211 27 K HA -0.066 4.261 4.320 0.011 0.000 0.203 27 K C 2.242 178.842 176.600 -0.000 0.000 1.050 27 K CA 1.261 57.549 56.287 0.001 0.000 0.945 27 K CB -0.275 32.229 32.500 0.007 0.000 0.732 27 K HN 0.491 nan 8.250 nan 0.000 0.451 28 A N 1.569 124.388 122.820 -0.002 0.000 1.929 28 A HA -0.136 4.191 4.320 0.011 0.000 0.216 28 A C 1.796 179.377 177.584 -0.005 0.000 1.176 28 A CA 1.249 53.285 52.037 -0.003 0.000 0.628 28 A CB -0.118 18.880 19.000 -0.004 0.000 0.816 28 A HN 0.152 nan 8.150 nan 0.000 0.444 29 K N -0.523 119.871 120.400 -0.009 0.000 2.217 29 K HA 0.110 4.437 4.320 0.011 0.000 0.202 29 K C 1.589 178.184 176.600 -0.007 0.000 1.051 29 K CA 0.982 57.262 56.287 -0.011 0.000 0.952 29 K CB -0.189 32.299 32.500 -0.020 0.000 0.736 29 K HN 0.513 nan 8.250 nan 0.000 0.453 30 I N 0.894 121.461 120.570 -0.005 0.000 2.500 30 I HA -0.221 3.956 4.170 0.011 0.000 0.252 30 I C 2.658 178.776 176.117 0.003 0.000 1.142 30 I CA 0.919 62.219 61.300 -0.000 0.000 1.451 30 I CB -0.101 37.900 38.000 0.002 0.000 1.093 30 I HN 0.251 nan 8.210 nan 0.000 0.430 31 Q N 0.894 120.695 119.800 0.002 0.000 2.167 31 Q HA -0.227 4.120 4.340 0.011 0.000 0.202 31 Q C 1.436 177.438 176.000 0.002 0.000 0.970 31 Q CA 1.642 57.447 55.803 0.003 0.000 0.855 31 Q CB 0.144 28.884 28.738 0.002 0.000 0.911 31 Q HN 0.446 nan 8.270 nan 0.000 0.438 32 D N 0.263 120.663 120.400 0.000 0.000 2.123 32 D HA -0.090 4.557 4.640 0.011 0.000 0.200 32 D C 1.397 177.698 176.300 0.001 0.000 0.976 32 D CA 1.183 55.183 54.000 -0.000 0.000 0.831 32 D CB 0.080 40.879 40.800 -0.003 0.000 0.974 32 D HN 0.141 nan 8.370 nan 0.000 0.469 33 K N -0.229 120.172 120.400 0.002 0.000 2.361 33 K HA 0.067 4.394 4.320 0.011 0.000 0.196 33 K C 1.128 177.733 176.600 0.008 0.000 1.039 33 K CA 0.580 56.870 56.287 0.005 0.000 1.001 33 K CB 0.584 33.088 32.500 0.006 0.000 0.795 33 K HN -0.012 nan 8.250 nan 0.000 0.495 34 E N -1.179 119.026 120.200 0.007 0.000 2.571 34 E HA 0.080 4.436 4.350 0.011 0.000 0.222 34 E C 0.517 177.122 176.600 0.008 0.000 0.904 34 E CA 0.414 56.819 56.400 0.009 0.000 1.157 34 E CB 1.529 31.236 29.700 0.011 0.000 1.158 34 E HN 0.307 nan 8.360 nan 0.000 0.540 35 G N 2.429 111.232 108.800 0.006 0.000 2.198 35 G HA2 -0.278 3.689 3.960 0.011 0.000 0.260 35 G HA3 -0.278 3.689 3.960 0.011 0.000 0.260 35 G C 0.167 175.070 174.900 0.006 0.000 1.025 35 G CA 0.523 45.626 45.100 0.006 0.000 0.769 35 G HN 0.216 nan 8.290 nan 0.000 0.507 36 I N 0.472 121.046 120.570 0.007 0.000 2.406 36 I HA 0.323 4.500 4.170 0.011 0.000 0.290 36 I C -2.237 173.885 176.117 0.007 0.000 0.999 36 I CA -2.738 58.566 61.300 0.008 0.000 1.124 36 I CB 2.318 40.324 38.000 0.010 0.000 1.289 36 I HN -0.186 nan 8.210 nan 0.000 0.441 37 P HA 0.068 nan 4.420 nan 0.000 0.264 37 P C -2.076 175.229 177.300 0.008 0.000 1.193 37 P CA -0.842 62.262 63.100 0.007 0.000 0.763 37 P CB 0.264 31.968 31.700 0.007 0.000 0.810 38 P HA -0.237 nan 4.420 nan 0.000 0.217 38 P C 1.102 178.408 177.300 0.011 0.000 1.148 38 P CA 1.491 64.596 63.100 0.009 0.000 0.828 38 P CB -0.184 31.521 31.700 0.008 0.000 0.783 39 D N -0.686 119.720 120.400 0.010 0.000 2.224 39 D HA -0.184 4.463 4.640 0.011 0.000 0.205 39 D C 1.520 177.827 176.300 0.010 0.000 0.965 39 D CA 1.140 55.146 54.000 0.010 0.000 0.852 39 D CB -0.659 40.147 40.800 0.009 0.000 0.947 39 D HN 0.280 nan 8.370 nan 0.000 0.494 40 Q N -0.115 119.691 119.800 0.010 0.000 2.398 40 Q HA 0.062 4.409 4.340 0.011 0.000 0.204 40 Q C 0.455 176.463 176.000 0.013 0.000 0.932 40 Q CA 0.196 56.005 55.803 0.011 0.000 0.916 40 Q CB 0.374 29.117 28.738 0.010 0.000 1.024 40 Q HN 0.450 nan 8.270 nan 0.000 0.504 41 Q N 0.789 120.597 119.800 0.013 0.000 2.259 41 Q HA 0.311 4.658 4.340 0.011 0.000 0.249 41 Q C -0.464 175.547 176.000 0.017 0.000 0.914 41 Q CA -0.087 55.725 55.803 0.016 0.000 0.904 41 Q CB 0.957 29.704 28.738 0.014 0.000 1.213 41 Q HN -0.150 nan 8.270 nan 0.000 0.428 42 R N 1.941 122.453 120.500 0.021 0.000 2.502 42 R HA 0.439 4.786 4.340 0.011 0.000 0.300 42 R C -1.497 174.820 176.300 0.028 0.000 0.984 42 R CA -0.914 55.199 56.100 0.021 0.000 0.882 42 R CB 1.150 31.462 30.300 0.020 0.000 1.180 42 R HN 0.422 nan 8.270 nan 0.000 0.444 43 L N 4.731 125.967 121.223 0.022 0.000 2.307 43 L HA 0.536 4.883 4.340 0.011 0.000 0.284 43 L C -0.225 176.666 176.870 0.035 0.000 1.023 43 L CA -0.578 54.279 54.840 0.030 0.000 0.810 43 L CB 1.290 43.355 42.059 0.011 0.000 1.231 43 L HN 0.397 nan 8.230 nan 0.000 0.423 44 I N 3.598 124.222 120.570 0.090 0.000 2.474 44 I HA 0.471 4.648 4.170 0.011 0.000 0.294 44 I C -0.799 175.457 176.117 0.232 0.000 1.005 44 I CA -0.750 60.618 61.300 0.113 0.000 1.113 44 I CB 1.536 39.601 38.000 0.108 0.000 1.289 44 I HN 0.406 nan 8.210 nan 0.000 0.436 45 F N 4.689 124.628 119.950 -0.019 0.000 2.607 45 F HA 0.631 5.163 4.527 0.008 0.000 0.322 45 F C 0.472 176.266 175.800 -0.011 0.000 1.176 45 F CA -0.410 57.590 58.000 -0.000 0.000 0.977 45 F CB 1.626 40.587 39.000 -0.064 0.000 1.242 45 F HN 0.773 nan 8.300 nan 0.000 0.465 46 A N 3.670 126.144 122.820 -0.577 0.000 2.872 46 A HA 0.162 4.489 4.320 0.011 0.000 0.273 46 A C 1.691 179.143 177.584 -0.220 0.000 1.442 46 A CA 1.455 53.197 52.037 -0.491 0.000 0.801 46 A CB -2.207 16.395 19.000 -0.662 0.000 1.031 46 A HN 2.767 nan 8.150 nan 0.000 0.582 47 G N -2.308 106.409 108.800 -0.139 0.000 2.148 47 G HA2 -0.253 3.714 3.960 0.011 0.000 0.254 47 G HA3 -0.253 3.714 3.960 0.011 0.000 0.254 47 G C 0.034 174.895 174.900 -0.064 0.000 0.981 47 G CA 1.166 46.211 45.100 -0.091 0.000 0.670 47 G HN 1.277 nan 8.290 nan 0.000 0.528 48 K N 0.416 120.779 120.400 -0.062 0.000 2.270 48 K HA 0.442 4.768 4.320 0.011 0.000 0.255 48 K C -0.107 176.458 176.600 -0.057 0.000 0.936 48 K CA -0.633 55.622 56.287 -0.053 0.000 0.809 48 K CB 1.408 33.874 32.500 -0.057 0.000 1.131 48 K HN 0.324 nan 8.250 nan 0.000 0.427 49 Q N 4.873 124.645 119.800 -0.047 0.000 2.307 49 Q HA 0.231 4.578 4.340 0.011 0.000 0.259 49 Q C -0.381 175.566 176.000 -0.089 0.000 0.998 49 Q CA -0.393 55.384 55.803 -0.043 0.000 0.923 49 Q CB 0.558 29.287 28.738 -0.014 0.000 1.196 49 Q HN 0.490 nan 8.270 nan 0.000 0.416 50 L N 2.976 124.113 121.223 -0.143 0.000 2.452 50 L HA 0.237 4.584 4.340 0.011 0.000 0.267 50 L C 0.349 177.215 176.870 -0.006 0.000 1.188 50 L CA -0.084 54.615 54.840 -0.235 0.000 0.821 50 L CB 0.414 42.306 42.059 -0.279 0.000 1.102 50 L HN 0.560 nan 8.230 nan 0.000 0.470 51 E N 0.937 121.229 120.200 0.153 0.000 2.175 51 E HA 0.094 4.451 4.350 0.011 0.000 0.278 51 E C -0.212 176.484 176.600 0.160 0.000 0.969 51 E CA -0.440 56.056 56.400 0.160 0.000 0.796 51 E CB 1.681 31.491 29.700 0.183 0.000 1.104 51 E HN 0.569 nan 8.360 nan 0.000 0.395 52 D N 2.303 122.757 120.400 0.090 0.000 2.158 52 D HA -0.168 4.478 4.640 0.011 0.000 0.197 52 D C 1.710 178.046 176.300 0.059 0.000 0.995 52 D CA 1.410 55.450 54.000 0.067 0.000 0.846 52 D CB 0.025 40.849 40.800 0.041 0.000 0.941 52 D HN 0.647 nan 8.370 nan 0.000 0.456 53 G N -0.625 108.207 108.800 0.052 0.000 2.813 53 G HA2 -0.082 3.884 3.960 0.011 0.000 0.209 53 G HA3 -0.082 3.884 3.960 0.011 0.000 0.209 53 G C 0.713 175.618 174.900 0.008 0.000 1.150 53 G CA -0.165 44.951 45.100 0.026 0.000 0.785 53 G HN -0.013 nan 8.290 nan 0.000 0.535 54 R N 0.723 121.238 120.500 0.025 0.000 2.500 54 R HA 0.392 4.739 4.340 0.011 0.000 0.277 54 R C 0.517 176.781 176.300 -0.059 0.000 1.026 54 R CA -0.162 55.891 56.100 -0.079 0.000 1.058 54 R CB 0.842 31.007 30.300 -0.225 0.000 1.078 54 R HN 0.230 nan 8.270 nan 0.000 0.509 55 T N -1.827 112.647 114.554 -0.132 0.000 2.881 55 T HA 0.290 4.647 4.350 0.011 0.000 0.278 55 T C 1.877 176.534 174.700 -0.073 0.000 0.982 55 T CA -0.828 61.226 62.100 -0.077 0.000 0.989 55 T CB 0.701 69.523 68.868 -0.077 0.000 1.058 55 T HN 0.431 nan 8.240 nan 0.000 0.529 56 L N 1.117 122.325 121.223 -0.026 0.000 2.042 56 L HA -0.117 4.230 4.340 0.011 0.000 0.210 56 L C 3.165 180.012 176.870 -0.038 0.000 1.076 56 L CA 1.769 56.601 54.840 -0.014 0.000 0.749 56 L CB -0.980 41.040 42.059 -0.066 0.000 0.893 56 L HN 0.950 nan 8.230 nan 0.000 0.432 57 S N -1.133 114.530 115.700 -0.062 0.000 2.440 57 S HA -0.192 4.285 4.470 0.011 0.000 0.238 57 S C 1.436 175.990 174.600 -0.076 0.000 1.010 57 S CA 1.322 59.489 58.200 -0.055 0.000 0.972 57 S CB -0.420 62.749 63.200 -0.052 0.000 0.774 57 S HN 0.380 nan 8.310 nan 0.000 0.501 58 D N 0.320 120.618 120.400 -0.171 0.000 2.312 58 D HA 0.026 4.673 4.640 0.011 0.000 0.211 58 D C 0.389 176.509 176.300 -0.299 0.000 0.964 58 D CA 0.847 54.672 54.000 -0.292 0.000 0.877 58 D CB -0.178 40.324 40.800 -0.497 0.000 0.924 58 D HN 0.578 nan 8.370 nan 0.000 0.515 59 Y N 0.222 120.532 120.300 0.017 0.000 2.584 59 Y HA 0.194 4.747 4.550 0.004 0.000 0.254 59 Y C 0.436 176.406 175.900 0.117 0.000 1.177 59 Y CA -0.771 57.374 58.100 0.075 0.000 1.216 59 Y CB -0.277 38.221 38.460 0.063 0.000 1.172 59 Y HN -0.172 nan 8.280 nan 0.000 0.529 60 N N 0.511 119.312 118.700 0.167 0.000 2.725 60 N HA -0.221 4.526 4.740 0.011 0.000 0.249 60 N C -0.571 175.014 175.510 0.125 0.000 1.103 60 N CA 0.777 53.912 53.050 0.141 0.000 0.707 60 N CB -1.571 37.022 38.487 0.176 0.000 1.043 60 N HN 0.395 nan 8.380 nan 0.000 0.553 61 I N 1.367 121.916 120.570 -0.036 0.000 2.347 61 I HA 0.001 4.178 4.170 0.011 0.000 0.294 61 I C 1.381 177.433 176.117 -0.109 0.000 1.090 61 I CA 0.150 61.292 61.300 -0.264 0.000 1.314 61 I CB 0.380 38.052 38.000 -0.546 0.000 1.423 61 I HN -0.028 nan 8.210 nan 0.000 0.503 62 Q N 4.392 124.176 119.800 -0.026 0.000 2.177 62 Q HA 0.254 4.601 4.340 0.011 0.000 0.183 62 Q C 0.077 176.060 176.000 -0.029 0.000 1.040 62 Q CA -0.951 54.849 55.803 -0.005 0.000 1.089 62 Q CB 0.768 29.532 28.738 0.042 0.000 1.130 62 Q HN 0.347 nan 8.270 nan 0.000 0.575 63 K N 0.518 120.909 120.400 -0.015 0.000 2.382 63 K HA -0.083 4.243 4.320 0.011 0.000 0.275 63 K C -0.399 176.203 176.600 0.003 0.000 1.009 63 K CA 0.552 56.821 56.287 -0.030 0.000 0.970 63 K CB 0.327 32.818 32.500 -0.015 0.000 0.934 63 K HN 0.584 nan 8.250 nan 0.000 0.479 64 E N 0.453 120.633 120.200 -0.032 0.000 3.673 64 E HA -0.194 4.162 4.350 0.011 0.000 0.309 64 E C -0.836 175.883 176.600 0.198 0.000 0.819 64 E CA 1.335 57.795 56.400 0.100 0.000 1.111 64 E CB -1.493 28.331 29.700 0.206 0.000 1.561 64 E HN 0.627 nan 8.360 nan 0.000 0.450 65 S N 0.064 115.816 115.700 0.086 0.000 2.573 65 S HA 0.295 4.772 4.470 0.011 0.000 0.277 65 S C 0.226 174.935 174.600 0.183 0.000 1.346 65 S CA 0.469 58.759 58.200 0.150 0.000 1.034 65 S CB 0.976 64.183 63.200 0.011 0.000 0.879 65 S HN 0.204 nan 8.310 nan 0.000 0.528 66 T N 3.341 118.049 114.554 0.257 0.000 2.792 66 T HA 0.556 4.913 4.350 0.011 0.000 0.280 66 T C -0.812 173.966 174.700 0.130 0.000 0.990 66 T CA -0.491 61.705 62.100 0.160 0.000 0.960 66 T CB 0.646 69.566 68.868 0.086 0.000 0.939 66 T HN 0.192 nan 8.240 nan 0.000 0.439 67 L N 2.926 124.139 121.223 -0.018 0.000 2.330 67 L HA 0.533 4.880 4.340 0.011 0.000 0.271 67 L C -0.339 176.389 176.870 -0.237 0.000 1.013 67 L CA -0.684 54.154 54.840 -0.003 0.000 0.816 67 L CB 1.295 43.356 42.059 0.003 0.000 1.287 67 L HN 0.658 nan 8.230 nan 0.000 0.435 68 H N 1.600 120.728 119.070 0.095 0.000 2.481 68 H HA 0.515 5.077 4.556 0.010 0.000 0.333 68 H C -0.854 174.498 175.328 0.040 0.000 1.066 68 H CA -0.611 55.472 56.048 0.059 0.000 1.209 68 H CB 1.543 31.331 29.762 0.043 0.000 1.445 68 H HN 0.319 nan 8.280 nan 0.000 0.488 69 L N 4.954 126.242 121.223 0.108 0.000 2.278 69 L HA 0.361 4.707 4.340 0.011 0.000 0.287 69 L C -1.015 175.898 176.870 0.071 0.000 1.072 69 L CA -0.134 54.748 54.840 0.070 0.000 0.819 69 L CB 0.168 42.253 42.059 0.043 0.000 1.176 69 L HN 0.428 nan 8.230 nan 0.000 0.435 70 V N 5.945 125.893 119.914 0.056 0.000 2.815 70 V HA 0.477 4.603 4.120 0.011 0.000 0.314 70 V C 0.008 176.119 176.094 0.028 0.000 1.064 70 V CA -0.830 61.495 62.300 0.041 0.000 0.952 70 V CB 2.079 33.923 31.823 0.035 0.000 1.020 70 V HN 0.570 nan 8.190 nan 0.000 0.439 71 L N 3.990 125.226 121.223 0.022 0.000 2.309 71 L HA 0.647 4.994 4.340 0.011 0.000 0.282 71 L C -0.027 176.851 176.870 0.013 0.000 1.036 71 L CA -0.610 54.240 54.840 0.017 0.000 0.806 71 L CB 1.420 43.488 42.059 0.015 0.000 1.220 71 L HN 0.444 nan 8.230 nan 0.000 0.429 72 R N 4.303 124.810 120.500 0.012 0.000 2.407 72 R HA 0.385 4.732 4.340 0.011 0.000 0.298 72 R C -1.440 174.866 176.300 0.009 0.000 1.166 72 R CA -0.703 55.404 56.100 0.010 0.000 1.006 72 R CB 1.013 31.320 30.300 0.011 0.000 1.145 72 R HN 0.405 nan 8.270 nan 0.000 0.538 73 L N 5.363 126.591 121.223 0.008 0.000 2.264 73 L HA 0.380 4.727 4.340 0.011 0.000 0.289 73 L C 1.930 178.804 176.870 0.006 0.000 1.044 73 L CA -0.172 54.672 54.840 0.007 0.000 0.807 73 L CB 1.173 43.236 42.059 0.006 0.000 1.192 73 L HN 0.494 nan 8.230 nan 0.000 0.425 74 R N 3.300 123.803 120.500 0.006 0.000 2.261 74 R HA -0.275 4.072 4.340 0.011 0.000 0.241 74 R C 1.343 177.646 176.300 0.005 0.000 1.113 74 R CA 2.330 58.433 56.100 0.006 0.000 0.908 74 R CB -0.539 29.764 30.300 0.005 0.000 0.938 74 R HN 0.862 nan 8.270 nan 0.000 0.427 75 G N -1.315 107.488 108.800 0.004 0.000 2.944 75 G HA2 0.420 4.387 3.960 0.011 0.000 0.223 75 G HA3 0.420 4.387 3.960 0.011 0.000 0.223 75 G C 0.216 175.119 174.900 0.004 0.000 1.071 75 G CA 0.546 45.648 45.100 0.004 0.000 0.806 75 G HN 0.759 nan 8.290 nan 0.000 0.538 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 76 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925