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 3k9p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 -0.111 0.000 0.000 1 M CA 0.000 55.255 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 1.213 120.918 119.800 -0.159 0.000 2.377 2 Q HA 0.877 5.217 4.340 0.000 0.000 0.271 2 Q C -1.235 174.522 176.000 -0.404 0.000 1.077 2 Q CA -0.772 54.879 55.803 -0.254 0.000 0.820 2 Q CB 2.919 31.501 28.738 -0.260 0.000 1.347 2 Q HN 0.610 nan 8.270 nan 0.000 0.444 3 I N -2.864 117.416 120.570 -0.482 0.000 3.264 3 I HA 0.686 4.856 4.170 0.000 0.000 0.315 3 I C -1.269 174.428 176.117 -0.700 0.000 1.154 3 I CA -1.054 59.912 61.300 -0.557 0.000 0.962 3 I CB 1.338 39.187 38.000 -0.251 0.000 1.265 3 I HN 0.383 nan 8.210 nan 0.000 0.463 4 F N 1.369 121.299 119.950 -0.032 0.000 2.507 4 F HA 0.760 5.287 4.527 -0.000 0.000 0.325 4 F C -0.439 175.319 175.800 -0.071 0.000 1.116 4 F CA -1.161 56.813 58.000 -0.044 0.000 0.930 4 F CB 2.098 41.072 39.000 -0.042 0.000 1.146 4 F HN 0.154 nan 8.300 nan 0.000 0.447 5 V N 3.267 123.238 119.914 0.095 0.000 2.384 5 V HA 0.404 4.524 4.120 0.000 0.000 0.287 5 V C -0.324 175.756 176.094 -0.023 0.000 1.020 5 V CA -0.962 61.341 62.300 0.006 0.000 0.850 5 V CB 1.537 33.362 31.823 0.003 0.000 0.987 5 V HN 0.670 nan 8.190 nan 0.000 0.436 6 K N 2.948 123.271 120.400 -0.127 0.000 2.323 6 K HA 0.564 4.884 4.320 0.000 0.000 0.259 6 K C -0.032 176.546 176.600 -0.037 0.000 0.947 6 K CA -0.295 55.922 56.287 -0.118 0.000 0.819 6 K CB 2.006 34.367 32.500 -0.233 0.000 1.109 6 K HN 0.869 nan 8.250 nan 0.000 0.429 7 T N 0.963 115.525 114.554 0.013 0.000 2.849 7 T HA 0.299 4.650 4.350 0.000 0.000 0.276 7 T C 0.932 175.670 174.700 0.064 0.000 0.971 7 T CA -0.616 61.511 62.100 0.044 0.000 0.949 7 T CB 0.562 69.447 68.868 0.028 0.000 1.093 7 T HN 0.573 nan 8.240 nan 0.000 0.545 8 L N 1.379 122.637 121.223 0.058 0.000 2.653 8 L HA 0.213 4.553 4.340 0.000 0.000 0.232 8 L C 1.962 178.851 176.870 0.031 0.000 1.169 8 L CA 0.349 55.219 54.840 0.051 0.000 0.951 8 L CB -0.163 41.922 42.059 0.043 0.000 1.181 8 L HN 1.010 nan 8.230 nan 0.000 0.460 9 T N -5.504 109.066 114.554 0.026 0.000 3.044 9 T HA 0.314 4.664 4.350 0.000 0.000 0.260 9 T C 1.377 176.086 174.700 0.015 0.000 1.019 9 T CA 0.434 62.544 62.100 0.017 0.000 0.921 9 T CB 0.949 69.826 68.868 0.014 0.000 1.053 9 T HN 0.347 nan 8.240 nan 0.000 0.533 10 G N 1.704 110.515 108.800 0.019 0.000 2.317 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.227 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.227 10 G C 0.101 175.005 174.900 0.006 0.000 1.042 10 G CA 0.016 45.124 45.100 0.013 0.000 0.623 10 G HN 0.740 nan 8.290 nan 0.000 0.509 11 K N 1.476 121.881 120.400 0.007 0.000 2.561 11 K HA 0.331 4.651 4.320 0.000 0.000 0.280 11 K C -0.573 176.028 176.600 0.001 0.000 0.975 11 K CA 1.431 57.721 56.287 0.005 0.000 1.024 11 K CB 0.017 32.522 32.500 0.009 0.000 0.883 11 K HN 0.224 nan 8.250 nan 0.000 0.496 12 T N 4.726 119.280 114.554 0.001 0.000 3.066 12 T HA 0.345 4.695 4.350 0.000 0.000 0.318 12 T C -0.875 173.850 174.700 0.040 0.000 0.979 12 T CA -0.729 61.374 62.100 0.004 0.000 1.025 12 T CB 0.272 69.118 68.868 -0.036 0.000 1.002 12 T HN 0.389 nan 8.240 nan 0.000 0.453 13 I N 0.986 121.598 120.570 0.070 0.000 2.822 13 I HA 0.762 4.932 4.170 0.000 0.000 0.312 13 I C 0.557 176.780 176.117 0.177 0.000 1.011 13 I CA -0.956 60.400 61.300 0.094 0.000 1.105 13 I CB 1.522 39.552 38.000 0.050 0.000 1.291 13 I HN 0.453 nan 8.210 nan 0.000 0.474 14 T N 5.402 120.050 114.554 0.156 0.000 2.864 14 T HA 0.691 5.041 4.350 0.000 0.000 0.310 14 T C -0.921 173.763 174.700 -0.026 0.000 1.040 14 T CA -0.598 61.563 62.100 0.101 0.000 0.977 14 T CB 0.005 68.995 68.868 0.204 0.000 0.976 14 T HN 0.734 nan 8.240 nan 0.000 0.459 15 L N 2.051 123.222 121.223 -0.087 0.000 2.342 15 L HA 0.813 5.153 4.340 0.000 0.000 0.271 15 L C -0.082 176.727 176.870 -0.102 0.000 1.008 15 L CA -0.938 53.859 54.840 -0.073 0.000 0.818 15 L CB 1.634 43.666 42.059 -0.045 0.000 1.296 15 L HN 0.291 nan 8.230 nan 0.000 0.427 16 E N 2.462 122.618 120.200 -0.074 0.000 2.376 16 E HA 0.371 4.721 4.350 0.000 0.000 0.266 16 E C -0.660 175.899 176.600 -0.068 0.000 1.009 16 E CA 0.169 56.526 56.400 -0.072 0.000 0.902 16 E CB 1.588 31.259 29.700 -0.049 0.000 0.972 16 E HN 0.550 nan 8.360 nan 0.000 0.439 17 V N 2.199 122.068 119.914 -0.076 0.000 3.206 17 V HA 0.379 4.499 4.120 0.000 0.000 0.305 17 V C -0.396 175.664 176.094 -0.058 0.000 1.257 17 V CA -1.068 61.193 62.300 -0.065 0.000 1.057 17 V CB 2.474 34.251 31.823 -0.077 0.000 1.075 17 V HN 0.426 nan 8.190 nan 0.000 0.443 18 E N 2.220 122.391 120.200 -0.047 0.000 2.238 18 E HA 0.410 4.760 4.350 0.000 0.000 0.267 18 E C -2.021 174.556 176.600 -0.039 0.000 0.887 18 E CA -2.075 54.301 56.400 -0.040 0.000 0.769 18 E CB 2.520 32.202 29.700 -0.030 0.000 1.187 18 E HN 0.404 nan 8.360 nan 0.000 0.416 19 P HA -0.202 nan 4.420 nan 0.000 0.216 19 P C 1.156 178.441 177.300 -0.026 0.000 1.150 19 P CA 1.488 64.567 63.100 -0.035 0.000 0.837 19 P CB 0.311 31.993 31.700 -0.031 0.000 0.786 20 S N -1.644 114.041 115.700 -0.024 0.000 2.447 20 S HA -0.084 4.386 4.470 0.000 0.000 0.233 20 S C 0.874 175.463 174.600 -0.018 0.000 1.006 20 S CA 0.291 58.479 58.200 -0.020 0.000 0.957 20 S CB -1.245 61.944 63.200 -0.019 0.000 0.773 20 S HN 0.035 nan 8.310 nan 0.000 0.507 21 D N 3.326 123.714 120.400 -0.019 0.000 2.525 21 D HA 0.112 4.752 4.640 0.000 0.000 0.235 21 D C 0.948 177.244 176.300 -0.006 0.000 1.137 21 D CA 0.841 54.832 54.000 -0.016 0.000 0.868 21 D CB 1.122 41.909 40.800 -0.022 0.000 1.180 21 D HN 0.603 nan 8.370 nan 0.000 0.465 22 T N -0.373 114.180 114.554 -0.001 0.000 2.771 22 T HA 0.160 4.510 4.350 0.000 0.000 0.290 22 T C 1.765 176.478 174.700 0.022 0.000 1.005 22 T CA -0.789 61.318 62.100 0.011 0.000 0.944 22 T CB 0.666 69.538 68.868 0.008 0.000 1.147 22 T HN 0.159 nan 8.240 nan 0.000 0.534 23 I N 1.154 121.750 120.570 0.044 0.000 2.353 23 I HA -0.046 4.124 4.170 0.000 0.000 0.248 23 I C 2.519 178.651 176.117 0.025 0.000 1.119 23 I CA 1.251 62.578 61.300 0.045 0.000 1.417 23 I CB -1.441 36.608 38.000 0.081 0.000 1.078 23 I HN 0.806 nan 8.210 nan 0.000 0.421 24 E N 1.873 122.086 120.200 0.022 0.000 2.051 24 E HA -0.251 4.099 4.350 0.000 0.000 0.192 24 E C 1.577 178.181 176.600 0.006 0.000 0.991 24 E CA 1.646 58.055 56.400 0.014 0.000 0.799 24 E CB -0.599 29.109 29.700 0.013 0.000 0.748 24 E HN 0.597 nan 8.360 nan 0.000 0.449 25 N N 1.281 119.983 118.700 0.003 0.000 2.396 25 N HA -0.106 4.634 4.740 0.000 0.000 0.180 25 N C 1.652 177.158 175.510 -0.008 0.000 1.028 25 N CA 0.848 53.896 53.050 -0.003 0.000 0.893 25 N CB -0.492 37.991 38.487 -0.006 0.000 0.967 25 N HN 0.062 nan 8.380 nan 0.000 0.440 26 V N 0.826 120.735 119.914 -0.008 0.000 2.295 26 V HA -0.190 3.930 4.120 0.000 0.000 0.246 26 V C 2.324 178.411 176.094 -0.011 0.000 1.049 26 V CA 1.684 63.974 62.300 -0.016 0.000 1.024 26 V CB -0.550 31.260 31.823 -0.021 0.000 0.648 26 V HN 0.311 nan 8.190 nan 0.000 0.447 27 K N 0.154 120.552 120.400 -0.003 0.000 2.063 27 K HA -0.162 4.158 4.320 0.000 0.000 0.208 27 K C 2.337 178.937 176.600 -0.000 0.000 1.048 27 K CA 1.476 57.764 56.287 0.001 0.000 0.928 27 K CB -0.476 32.028 32.500 0.007 0.000 0.713 27 K HN 0.471 nan 8.250 nan 0.000 0.442 28 A N 2.057 124.876 122.820 -0.001 0.000 1.873 28 A HA -0.261 4.059 4.320 0.000 0.000 0.218 28 A C 1.935 179.516 177.584 -0.005 0.000 1.193 28 A CA 1.897 53.932 52.037 -0.002 0.000 0.629 28 A CB -0.431 18.567 19.000 -0.003 0.000 0.826 28 A HN 0.232 nan 8.150 nan 0.000 0.447 29 K N -0.671 119.723 120.400 -0.009 0.000 2.097 29 K HA -0.069 4.251 4.320 0.000 0.000 0.206 29 K C 1.788 178.382 176.600 -0.010 0.000 1.049 29 K CA 1.236 57.515 56.287 -0.012 0.000 0.933 29 K CB -0.285 32.203 32.500 -0.020 0.000 0.717 29 K HN 0.402 nan 8.250 nan 0.000 0.442 30 I N 1.809 122.374 120.570 -0.008 0.000 2.226 30 I HA -0.280 3.890 4.170 0.000 0.000 0.245 30 I C 2.630 178.747 176.117 -0.001 0.000 1.100 30 I CA 1.474 62.772 61.300 -0.004 0.000 1.374 30 I CB -1.136 36.864 38.000 -0.001 0.000 1.057 30 I HN 0.355 nan 8.210 nan 0.000 0.413 31 Q N 1.198 120.998 119.800 -0.000 0.000 1.975 31 Q HA -0.268 4.073 4.340 0.000 0.000 0.205 31 Q C 1.722 177.722 176.000 0.000 0.000 0.990 31 Q CA 2.357 58.160 55.803 0.001 0.000 0.845 31 Q CB -0.083 28.656 28.738 0.001 0.000 0.913 31 Q HN 0.356 nan 8.270 nan 0.000 0.420 32 D N -0.025 120.374 120.400 -0.002 0.000 2.239 32 D HA -0.174 4.466 4.640 0.000 0.000 0.202 32 D C 1.672 177.971 176.300 -0.002 0.000 0.993 32 D CA 1.466 55.465 54.000 -0.003 0.000 0.874 32 D CB -0.045 40.752 40.800 -0.005 0.000 0.922 32 D HN 0.192 nan 8.370 nan 0.000 0.464 33 K N 0.118 120.517 120.400 -0.002 0.000 2.168 33 K HA 0.025 4.345 4.320 0.000 0.000 0.201 33 K C 1.341 177.942 176.600 0.002 0.000 1.049 33 K CA 0.839 57.126 56.287 -0.001 0.000 0.974 33 K CB 0.487 32.986 32.500 -0.002 0.000 0.792 33 K HN -0.114 nan 8.250 nan 0.000 0.463 34 E N -1.409 118.793 120.200 0.003 0.000 2.539 34 E HA 0.203 4.553 4.350 0.000 0.000 0.215 34 E C 0.618 177.221 176.600 0.005 0.000 0.965 34 E CA 0.614 57.017 56.400 0.005 0.000 1.019 34 E CB 1.264 30.968 29.700 0.007 0.000 1.059 34 E HN 0.421 nan 8.360 nan 0.000 0.496 35 G N 2.150 110.952 108.800 0.004 0.000 2.176 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 35 G C 0.342 175.245 174.900 0.005 0.000 0.979 35 G CA 0.191 45.293 45.100 0.004 0.000 0.641 35 G HN 0.245 nan 8.290 nan 0.000 0.530 36 I N 1.861 122.434 120.570 0.005 0.000 2.441 36 I HA 0.300 4.470 4.170 0.000 0.000 0.287 36 I C -2.030 174.090 176.117 0.006 0.000 1.049 36 I CA -2.191 59.113 61.300 0.007 0.000 1.381 36 I CB 1.190 39.195 38.000 0.008 0.000 1.409 36 I HN -0.142 nan 8.210 nan 0.000 0.523 37 P HA 0.169 nan 4.420 nan 0.000 0.276 37 P C -2.097 175.208 177.300 0.007 0.000 1.243 37 P CA -1.343 61.761 63.100 0.006 0.000 0.768 37 P CB 0.495 32.199 31.700 0.006 0.000 0.856 38 P HA -0.255 nan 4.420 nan 0.000 0.217 38 P C 1.189 178.495 177.300 0.010 0.000 1.148 38 P CA 1.344 64.449 63.100 0.009 0.000 0.834 38 P CB -0.181 31.523 31.700 0.007 0.000 0.783 39 D N -0.521 119.885 120.400 0.009 0.000 2.362 39 D HA -0.207 4.433 4.640 0.000 0.000 0.215 39 D C 0.884 177.190 176.300 0.010 0.000 0.978 39 D CA 1.134 55.139 54.000 0.009 0.000 0.921 39 D CB 0.022 40.826 40.800 0.008 0.000 0.895 39 D HN 0.310 nan 8.370 nan 0.000 0.494 40 Q N -0.529 119.278 119.800 0.011 0.000 2.084 40 Q HA 0.181 4.521 4.340 0.000 0.000 0.230 40 Q C -0.521 175.488 176.000 0.014 0.000 0.806 40 Q CA -0.201 55.609 55.803 0.012 0.000 1.083 40 Q CB 1.206 29.950 28.738 0.011 0.000 1.208 40 Q HN 0.255 nan 8.270 nan 0.000 0.462 41 Q N 0.453 120.262 119.800 0.015 0.000 2.342 41 Q HA 0.552 4.892 4.340 0.000 0.000 0.267 41 Q C -0.702 175.311 176.000 0.021 0.000 1.038 41 Q CA -0.547 55.267 55.803 0.018 0.000 0.832 41 Q CB 2.339 31.086 28.738 0.016 0.000 1.323 41 Q HN -0.045 nan 8.270 nan 0.000 0.448 42 R N 1.983 122.498 120.500 0.025 0.000 2.451 42 R HA 0.426 4.766 4.340 0.000 0.000 0.307 42 R C -1.332 174.990 176.300 0.036 0.000 0.965 42 R CA -0.650 55.467 56.100 0.028 0.000 0.865 42 R CB 1.208 31.524 30.300 0.027 0.000 1.174 42 R HN 0.463 nan 8.270 nan 0.000 0.455 43 L N 4.999 126.241 121.223 0.032 0.000 2.264 43 L HA 0.498 4.838 4.340 0.000 0.000 0.289 43 L C -0.261 176.637 176.870 0.047 0.000 1.044 43 L CA -0.177 54.687 54.840 0.040 0.000 0.807 43 L CB 1.256 43.325 42.059 0.017 0.000 1.192 43 L HN 0.448 nan 8.230 nan 0.000 0.425 44 I N 3.425 124.054 120.570 0.098 0.000 2.441 44 I HA 0.379 4.549 4.170 0.000 0.000 0.295 44 I C -1.079 175.164 176.117 0.210 0.000 0.994 44 I CA -0.539 60.824 61.300 0.104 0.000 1.144 44 I CB 1.818 39.861 38.000 0.072 0.000 1.314 44 I HN 0.391 nan 8.210 nan 0.000 0.445 45 F N 5.693 125.615 119.950 -0.047 0.000 2.579 45 F HA 0.603 5.130 4.527 0.000 0.000 0.325 45 F C 0.394 176.162 175.800 -0.053 0.000 1.162 45 F CA -0.706 57.272 58.000 -0.036 0.000 0.946 45 F CB 1.522 40.455 39.000 -0.112 0.000 1.211 45 F HN 0.635 nan 8.300 nan 0.000 0.447 46 A N 4.020 126.518 122.820 -0.536 0.000 2.578 46 A HA 0.182 4.502 4.320 0.000 0.000 0.298 46 A C 1.454 178.923 177.584 -0.192 0.000 1.472 46 A CA 1.335 53.109 52.037 -0.439 0.000 0.734 46 A CB -2.116 16.564 19.000 -0.534 0.000 1.091 46 A HN 2.687 nan 8.150 nan 0.000 0.426 47 G N -1.252 107.458 108.800 -0.150 0.000 2.258 47 G HA2 -0.278 3.682 3.960 0.000 0.000 0.274 47 G HA3 -0.278 3.682 3.960 0.000 0.000 0.274 47 G C 0.023 174.897 174.900 -0.044 0.000 1.021 47 G CA 1.333 46.380 45.100 -0.089 0.000 0.798 47 G HN 1.325 nan 8.290 nan 0.000 0.507 48 K N -0.705 119.679 120.400 -0.026 0.000 2.469 48 K HA 0.405 4.725 4.320 0.000 0.000 0.254 48 K C -0.387 176.213 176.600 -0.000 0.000 0.939 48 K CA -0.819 55.468 56.287 0.000 0.000 0.812 48 K CB 2.031 34.542 32.500 0.019 0.000 1.301 48 K HN 0.174 nan 8.250 nan 0.000 0.433 49 Q N 4.194 124.001 119.800 0.011 0.000 2.406 49 Q HA 0.210 4.550 4.340 0.000 0.000 0.242 49 Q C -0.615 175.388 176.000 0.005 0.000 1.036 49 Q CA -0.477 55.333 55.803 0.012 0.000 0.904 49 Q CB 0.291 29.044 28.738 0.025 0.000 1.244 49 Q HN 0.510 nan 8.270 nan 0.000 0.478 50 L N 5.001 126.180 121.223 -0.073 0.000 2.628 50 L HA -0.063 4.277 4.340 0.000 0.000 0.274 50 L C 0.781 177.716 176.870 0.107 0.000 1.209 50 L CA 0.453 55.222 54.840 -0.119 0.000 0.930 50 L CB -0.414 41.481 42.059 -0.273 0.000 1.183 50 L HN 0.659 nan 8.230 nan 0.000 0.492 51 E N 2.377 122.731 120.200 0.256 0.000 2.316 51 E HA 0.008 4.358 4.350 0.000 0.000 0.275 51 E C -0.106 176.584 176.600 0.149 0.000 1.029 51 E CA -0.804 55.697 56.400 0.169 0.000 0.871 51 E CB 1.097 30.885 29.700 0.148 0.000 1.022 51 E HN 0.464 nan 8.360 nan 0.000 0.418 52 D N 3.685 124.138 120.400 0.088 0.000 2.276 52 D HA -0.190 4.450 4.640 0.000 0.000 0.200 52 D C 1.704 178.037 176.300 0.056 0.000 1.004 52 D CA 1.828 55.866 54.000 0.063 0.000 0.898 52 D CB -0.244 40.580 40.800 0.040 0.000 0.906 52 D HN 0.805 nan 8.370 nan 0.000 0.457 53 G N -0.107 108.723 108.800 0.049 0.000 2.408 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 53 G C 0.929 175.825 174.900 -0.007 0.000 1.156 53 G CA 0.006 45.116 45.100 0.016 0.000 0.793 53 G HN 0.214 nan 8.290 nan 0.000 0.535 54 R N 0.407 120.901 120.500 -0.011 0.000 2.528 54 R HA 0.467 4.807 4.340 0.000 0.000 0.271 54 R C 0.792 177.097 176.300 0.007 0.000 1.056 54 R CA 0.044 56.074 56.100 -0.117 0.000 1.117 54 R CB 0.832 30.817 30.300 -0.525 0.000 1.085 54 R HN 0.266 nan 8.270 nan 0.000 0.530 55 T N -1.774 112.761 114.554 -0.031 0.000 2.833 55 T HA 0.221 4.571 4.350 0.000 0.000 0.292 55 T C 1.442 176.197 174.700 0.092 0.000 1.031 55 T CA -0.721 61.395 62.100 0.025 0.000 0.937 55 T CB 0.435 69.295 68.868 -0.012 0.000 1.256 55 T HN 0.401 nan 8.240 nan 0.000 0.551 56 L N 0.539 121.785 121.223 0.040 0.000 2.068 56 L HA -0.005 4.335 4.340 0.000 0.000 0.204 56 L C 3.201 180.078 176.870 0.012 0.000 1.076 56 L CA 1.486 56.334 54.840 0.013 0.000 0.753 56 L CB -0.625 41.407 42.059 -0.045 0.000 0.910 56 L HN 0.911 nan 8.230 nan 0.000 0.439 57 S N -1.613 114.085 115.700 -0.004 0.000 2.436 57 S HA -0.199 4.271 4.470 0.000 0.000 0.228 57 S C 1.731 176.328 174.600 -0.005 0.000 1.014 57 S CA 0.836 59.033 58.200 -0.006 0.000 0.950 57 S CB -0.362 62.829 63.200 -0.015 0.000 0.784 57 S HN 0.439 nan 8.310 nan 0.000 0.504 58 D N 0.642 121.025 120.400 -0.028 0.000 2.149 58 D HA -0.199 4.441 4.640 0.000 0.000 0.198 58 D C 1.173 177.403 176.300 -0.116 0.000 0.990 58 D CA 1.170 55.112 54.000 -0.096 0.000 0.839 58 D CB -0.258 40.450 40.800 -0.154 0.000 0.948 58 D HN 0.631 nan 8.370 nan 0.000 0.460 59 Y N 0.136 120.413 120.300 -0.037 0.000 2.482 59 Y HA 0.059 4.608 4.550 -0.000 0.000 0.270 59 Y C 1.048 176.931 175.900 -0.030 0.000 1.152 59 Y CA 0.183 58.265 58.100 -0.031 0.000 1.292 59 Y CB 0.327 38.747 38.460 -0.066 0.000 1.070 59 Y HN -0.022 nan 8.280 nan 0.000 0.528 60 N N 0.984 119.742 118.700 0.098 0.000 2.815 60 N HA -0.220 4.520 4.740 0.000 0.000 0.248 60 N C -0.962 174.559 175.510 0.019 0.000 1.110 60 N CA 0.368 53.453 53.050 0.058 0.000 0.699 60 N CB -1.436 37.102 38.487 0.085 0.000 1.040 60 N HN 0.332 nan 8.380 nan 0.000 0.555 61 I N 2.710 123.238 120.570 -0.070 0.000 2.281 61 I HA 0.066 4.236 4.170 0.000 0.000 0.293 61 I C 1.162 177.216 176.117 -0.105 0.000 1.085 61 I CA -0.460 60.716 61.300 -0.206 0.000 1.257 61 I CB 0.730 38.475 38.000 -0.424 0.000 1.430 61 I HN 0.092 nan 8.210 nan 0.000 0.489 62 Q N 6.675 126.453 119.800 -0.037 0.000 2.417 62 Q HA 0.230 4.570 4.340 0.000 0.000 0.241 62 Q C -0.159 175.824 176.000 -0.028 0.000 1.008 62 Q CA -0.896 54.898 55.803 -0.016 0.000 0.901 62 Q CB 0.732 29.482 28.738 0.019 0.000 1.259 62 Q HN 0.534 nan 8.270 nan 0.000 0.489 63 K N 0.345 120.725 120.400 -0.033 0.000 2.494 63 K HA -0.120 4.200 4.320 0.000 0.000 0.273 63 K C -0.404 176.178 176.600 -0.029 0.000 0.970 63 K CA 0.362 56.616 56.287 -0.055 0.000 0.963 63 K CB 0.383 32.851 32.500 -0.053 0.000 0.913 63 K HN 0.841 nan 8.250 nan 0.000 0.502 64 E N -0.779 119.368 120.200 -0.088 0.000 4.028 64 E HA -0.172 4.178 4.350 0.000 0.000 0.343 64 E C -0.813 175.885 176.600 0.163 0.000 0.700 64 E CA 1.474 57.874 56.400 -0.000 0.000 1.288 64 E CB -1.316 28.462 29.700 0.131 0.000 1.677 64 E HN 0.672 nan 8.360 nan 0.000 0.424 65 S N 0.099 115.850 115.700 0.086 0.000 2.589 65 S HA 0.386 4.856 4.470 0.000 0.000 0.265 65 S C 0.228 174.969 174.600 0.234 0.000 1.342 65 S CA 0.304 58.611 58.200 0.179 0.000 1.005 65 S CB 1.056 64.315 63.200 0.100 0.000 0.909 65 S HN 0.198 nan 8.310 nan 0.000 0.555 66 T N 2.678 117.425 114.554 0.322 0.000 2.797 66 T HA 0.563 4.913 4.350 0.000 0.000 0.279 66 T C -0.435 174.425 174.700 0.266 0.000 0.991 66 T CA -0.505 61.750 62.100 0.258 0.000 0.979 66 T CB 0.416 69.388 68.868 0.174 0.000 0.943 66 T HN 0.320 nan 8.240 nan 0.000 0.444 67 L N 2.601 123.889 121.223 0.107 0.000 2.330 67 L HA 0.612 4.952 4.340 0.000 0.000 0.271 67 L C -0.438 176.400 176.870 -0.053 0.000 1.013 67 L CA -1.162 53.765 54.840 0.145 0.000 0.816 67 L CB 1.358 43.449 42.059 0.053 0.000 1.287 67 L HN 0.642 nan 8.230 nan 0.000 0.435 68 H N 1.279 120.410 119.070 0.100 0.000 2.469 68 H HA 0.512 5.068 4.556 0.000 0.000 0.342 68 H C -0.992 174.360 175.328 0.041 0.000 1.115 68 H CA -0.512 55.572 56.048 0.060 0.000 1.204 68 H CB 2.007 31.793 29.762 0.040 0.000 1.492 68 H HN 0.244 nan 8.280 nan 0.000 0.499 69 L N 4.220 125.506 121.223 0.106 0.000 2.272 69 L HA 0.433 4.773 4.340 0.000 0.000 0.289 69 L C -1.193 175.718 176.870 0.069 0.000 1.032 69 L CA -0.512 54.369 54.840 0.069 0.000 0.810 69 L CB 0.855 42.936 42.059 0.036 0.000 1.205 69 L HN 0.468 nan 8.230 nan 0.000 0.422 70 V N 6.773 126.722 119.914 0.057 0.000 2.304 70 V HA 0.312 4.432 4.120 0.000 0.000 0.278 70 V C 0.198 176.311 176.094 0.031 0.000 1.018 70 V CA -0.728 61.598 62.300 0.043 0.000 0.814 70 V CB 1.052 32.898 31.823 0.039 0.000 1.021 70 V HN 0.596 nan 8.190 nan 0.000 0.440 71 L N 4.208 125.447 121.223 0.026 0.000 2.540 71 L HA 0.303 4.643 4.340 0.000 0.000 0.276 71 L C 1.478 178.358 176.870 0.017 0.000 1.212 71 L CA 0.230 55.082 54.840 0.020 0.000 0.893 71 L CB -0.262 41.808 42.059 0.018 0.000 1.138 71 L HN 0.881 nan 8.230 nan 0.000 0.491 72 R N 0.000 120.509 120.500 0.016 0.000 2.786 72 R HA 0.000 4.340 4.340 0.000 0.000 0.208 72 R CA 0.000 56.108 56.100 0.013 0.000 0.921 72 R CB 0.000 30.308 30.300 0.013 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535