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 2zcb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIAADQ 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 0.000 176.232 176.300 -0.113 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 5.768 125.479 119.800 -0.148 0.000 2.337 2 Q HA 0.859 5.200 4.340 0.002 0.000 0.266 2 Q C -1.566 174.226 176.000 -0.347 0.000 1.023 2 Q CA -0.749 54.906 55.803 -0.246 0.000 0.829 2 Q CB 1.940 30.518 28.738 -0.267 0.000 1.306 2 Q HN 0.776 nan 8.270 nan 0.000 0.449 3 I N -1.010 119.310 120.570 -0.416 0.000 3.145 3 I HA 0.661 4.832 4.170 0.002 0.000 0.313 3 I C -1.415 174.355 176.117 -0.577 0.000 1.122 3 I CA -1.260 59.792 61.300 -0.413 0.000 0.987 3 I CB 1.882 39.757 38.000 -0.208 0.000 1.236 3 I HN 0.452 nan 8.210 nan 0.000 0.453 4 F N 1.995 121.910 119.950 -0.058 0.000 2.522 4 F HA 0.760 5.288 4.527 0.001 0.000 0.324 4 F C -0.304 175.442 175.800 -0.090 0.000 1.077 4 F CA -1.004 56.961 58.000 -0.060 0.000 0.944 4 F CB 2.181 41.151 39.000 -0.049 0.000 1.175 4 F HN 0.107 nan 8.300 nan 0.000 0.468 5 V N 2.417 122.390 119.914 0.098 0.000 2.577 5 V HA 0.388 4.510 4.120 0.002 0.000 0.303 5 V C -0.646 175.456 176.094 0.013 0.000 1.042 5 V CA -1.231 61.072 62.300 0.005 0.000 0.872 5 V CB 1.971 33.791 31.823 -0.005 0.000 0.998 5 V HN 0.641 nan 8.190 nan 0.000 0.423 6 K N 2.608 122.985 120.400 -0.037 0.000 2.206 6 K HA 0.592 4.913 4.320 0.002 0.000 0.264 6 K C 0.339 176.988 176.600 0.080 0.000 0.967 6 K CA -0.509 55.802 56.287 0.040 0.000 0.844 6 K CB 2.041 34.595 32.500 0.090 0.000 1.099 6 K HN 0.881 nan 8.250 nan 0.000 0.441 7 T N -0.766 113.829 114.554 0.067 0.000 2.732 7 T HA 0.157 4.508 4.350 0.002 0.000 0.287 7 T C 1.454 176.196 174.700 0.069 0.000 0.993 7 T CA -0.569 61.566 62.100 0.059 0.000 0.966 7 T CB 0.407 69.298 68.868 0.040 0.000 1.047 7 T HN 0.480 nan 8.240 nan 0.000 0.527 8 L N 0.779 122.032 121.223 0.050 0.000 2.353 8 L HA -0.011 4.330 4.340 0.002 0.000 0.220 8 L C 2.750 179.638 176.870 0.031 0.000 1.133 8 L CA 1.518 56.382 54.840 0.040 0.000 0.798 8 L CB -0.620 41.455 42.059 0.026 0.000 0.922 8 L HN 1.015 nan 8.230 nan 0.000 0.445 9 T N -4.886 109.686 114.554 0.031 0.000 3.086 9 T HA 0.299 4.650 4.350 0.002 0.000 0.250 9 T C 1.363 176.079 174.700 0.028 0.000 1.074 9 T CA 0.380 62.494 62.100 0.023 0.000 0.988 9 T CB 0.754 69.633 68.868 0.018 0.000 0.988 9 T HN 0.393 nan 8.240 nan 0.000 0.530 10 G N 1.486 110.312 108.800 0.043 0.000 2.175 10 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 10 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 10 G C -0.033 174.893 174.900 0.042 0.000 0.982 10 G CA 0.058 45.187 45.100 0.048 0.000 0.641 10 G HN 0.811 nan 8.290 nan 0.000 0.527 11 K N 1.331 121.754 120.400 0.038 0.000 2.401 11 K HA 0.434 4.755 4.320 0.002 0.000 0.278 11 K C -0.065 176.560 176.600 0.042 0.000 1.018 11 K CA 0.371 56.678 56.287 0.034 0.000 0.981 11 K CB 0.220 32.737 32.500 0.029 0.000 0.933 11 K HN 0.081 nan 8.250 nan 0.000 0.477 12 T N 5.157 119.737 114.554 0.043 0.000 2.799 12 T HA 0.402 4.753 4.350 0.002 0.000 0.286 12 T C -0.007 174.741 174.700 0.080 0.000 0.973 12 T CA -0.480 61.659 62.100 0.065 0.000 1.035 12 T CB 0.433 69.337 68.868 0.061 0.000 0.932 12 T HN 0.427 nan 8.240 nan 0.000 0.469 13 I N 2.287 122.912 120.570 0.092 0.000 2.474 13 I HA 0.378 4.549 4.170 0.002 0.000 0.294 13 I C 0.147 176.313 176.117 0.082 0.000 1.005 13 I CA -0.779 60.561 61.300 0.066 0.000 1.113 13 I CB 2.189 40.208 38.000 0.031 0.000 1.289 13 I HN 0.479 nan 8.210 nan 0.000 0.436 14 T N 6.738 121.311 114.554 0.032 0.000 2.797 14 T HA 0.676 5.027 4.350 0.002 0.000 0.279 14 T C -0.396 174.239 174.700 -0.109 0.000 0.991 14 T CA -0.470 61.586 62.100 -0.073 0.000 0.979 14 T CB 1.132 69.968 68.868 -0.053 0.000 0.943 14 T HN 0.269 nan 8.240 nan 0.000 0.444 15 L N 2.235 123.353 121.223 -0.175 0.000 2.381 15 L HA 0.627 4.968 4.340 0.002 0.000 0.268 15 L C -0.371 176.409 176.870 -0.150 0.000 0.997 15 L CA -1.171 53.592 54.840 -0.129 0.000 0.818 15 L CB 2.259 44.257 42.059 -0.102 0.000 1.310 15 L HN 0.446 nan 8.230 nan 0.000 0.416 16 E N 2.433 122.569 120.200 -0.106 0.000 2.134 16 E HA 0.564 4.915 4.350 0.002 0.000 0.278 16 E C -1.101 175.451 176.600 -0.080 0.000 0.959 16 E CA -0.475 55.867 56.400 -0.097 0.000 0.783 16 E CB 1.400 31.057 29.700 -0.072 0.000 1.095 16 E HN 0.376 nan 8.360 nan 0.000 0.399 17 V N 0.446 120.309 119.914 -0.084 0.000 3.167 17 V HA 0.675 4.796 4.120 0.002 0.000 0.310 17 V C -0.411 175.647 176.094 -0.060 0.000 1.207 17 V CA -0.997 61.262 62.300 -0.069 0.000 1.059 17 V CB 1.900 33.677 31.823 -0.076 0.000 1.079 17 V HN 0.632 nan 8.190 nan 0.000 0.446 18 E N 0.836 121.006 120.200 -0.049 0.000 2.221 18 E HA 0.444 4.795 4.350 0.002 0.000 0.268 18 E C -2.210 174.365 176.600 -0.042 0.000 0.933 18 E CA -1.927 54.448 56.400 -0.042 0.000 0.809 18 E CB 2.425 32.106 29.700 -0.032 0.000 1.190 18 E HN 0.521 nan 8.360 nan 0.000 0.406 19 P HA -0.152 nan 4.420 nan 0.000 0.216 19 P C 0.674 177.954 177.300 -0.032 0.000 1.150 19 P CA 1.330 64.407 63.100 -0.038 0.000 0.843 19 P CB 0.266 31.947 31.700 -0.032 0.000 0.787 20 S N -1.584 114.099 115.700 -0.028 0.000 2.593 20 S HA 0.029 4.500 4.470 0.002 0.000 0.217 20 S C 0.522 175.111 174.600 -0.018 0.000 0.966 20 S CA 0.026 58.212 58.200 -0.024 0.000 0.914 20 S CB -0.725 62.462 63.200 -0.022 0.000 0.776 20 S HN 0.182 nan 8.310 nan 0.000 0.523 21 D N 3.658 124.046 120.400 -0.020 0.000 2.455 21 D HA 0.068 4.710 4.640 0.002 0.000 0.241 21 D C 0.739 177.038 176.300 -0.002 0.000 1.138 21 D CA 0.580 54.571 54.000 -0.015 0.000 0.877 21 D CB 0.985 41.770 40.800 -0.024 0.000 1.187 21 D HN 0.310 nan 8.370 nan 0.000 0.451 22 T N -0.312 114.245 114.554 0.005 0.000 2.849 22 T HA 0.177 4.529 4.350 0.002 0.000 0.284 22 T C 1.853 176.571 174.700 0.030 0.000 1.004 22 T CA -0.911 61.203 62.100 0.023 0.000 1.021 22 T CB 0.891 69.771 68.868 0.020 0.000 1.013 22 T HN 0.150 nan 8.240 nan 0.000 0.527 23 I N 0.385 120.990 120.570 0.058 0.000 2.361 23 I HA -0.086 4.085 4.170 0.002 0.000 0.251 23 I C 2.518 178.649 176.117 0.023 0.000 1.133 23 I CA 1.359 62.687 61.300 0.045 0.000 1.413 23 I CB -1.327 36.716 38.000 0.071 0.000 1.073 23 I HN 0.913 nan 8.210 nan 0.000 0.424 24 E N 1.119 121.334 120.200 0.025 0.000 2.077 24 E HA -0.242 4.109 4.350 0.002 0.000 0.193 24 E C 1.859 178.462 176.600 0.006 0.000 0.989 24 E CA 1.282 57.691 56.400 0.015 0.000 0.800 24 E CB 0.134 29.843 29.700 0.016 0.000 0.746 24 E HN 0.407 nan 8.360 nan 0.000 0.452 25 N N 0.073 118.775 118.700 0.004 0.000 2.120 25 N HA -0.143 4.598 4.740 0.002 0.000 0.188 25 N C 1.833 177.338 175.510 -0.009 0.000 1.024 25 N CA 1.187 54.234 53.050 -0.004 0.000 0.852 25 N CB -0.354 38.129 38.487 -0.007 0.000 1.003 25 N HN 0.057 nan 8.380 nan 0.000 0.424 26 V N 1.407 121.315 119.914 -0.010 0.000 2.358 26 V HA -0.186 3.935 4.120 0.002 0.000 0.246 26 V C 2.090 178.176 176.094 -0.013 0.000 1.047 26 V CA 1.452 63.741 62.300 -0.018 0.000 1.035 26 V CB -0.374 31.435 31.823 -0.024 0.000 0.658 26 V HN 0.313 nan 8.190 nan 0.000 0.452 27 K N 0.350 120.746 120.400 -0.006 0.000 2.097 27 K HA -0.127 4.194 4.320 0.002 0.000 0.206 27 K C 2.286 178.885 176.600 -0.003 0.000 1.049 27 K CA 1.434 57.719 56.287 -0.003 0.000 0.933 27 K CB -0.394 32.107 32.500 0.002 0.000 0.717 27 K HN 0.485 nan 8.250 nan 0.000 0.442 28 A N 1.851 124.668 122.820 -0.004 0.000 1.930 28 A HA -0.181 4.140 4.320 0.002 0.000 0.217 28 A C 1.842 179.422 177.584 -0.007 0.000 1.175 28 A CA 1.432 53.467 52.037 -0.004 0.000 0.627 28 A CB -0.224 18.774 19.000 -0.004 0.000 0.815 28 A HN 0.191 nan 8.150 nan 0.000 0.443 29 K N -0.454 119.939 120.400 -0.011 0.000 2.097 29 K HA 0.024 4.345 4.320 0.002 0.000 0.205 29 K C 1.696 178.289 176.600 -0.012 0.000 1.050 29 K CA 1.313 57.591 56.287 -0.015 0.000 0.938 29 K CB -0.292 32.194 32.500 -0.024 0.000 0.718 29 K HN 0.524 nan 8.250 nan 0.000 0.442 30 I N 1.132 121.696 120.570 -0.010 0.000 2.315 30 I HA -0.272 3.899 4.170 0.002 0.000 0.248 30 I C 2.771 178.887 176.117 -0.001 0.000 1.117 30 I CA 1.121 62.418 61.300 -0.005 0.000 1.404 30 I CB -0.176 37.822 38.000 -0.002 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 Q N 0.901 120.701 119.800 -0.001 0.000 2.119 31 Q HA -0.236 4.105 4.340 0.002 0.000 0.201 31 Q C 1.614 177.614 176.000 0.000 0.000 0.972 31 Q CA 1.724 57.528 55.803 0.001 0.000 0.847 31 Q CB 0.111 28.849 28.738 0.001 0.000 0.903 31 Q HN 0.428 nan 8.270 nan 0.000 0.433 32 D N 0.203 120.602 120.400 -0.002 0.000 2.144 32 D HA -0.136 4.505 4.640 0.002 0.000 0.200 32 D C 1.779 178.078 176.300 -0.002 0.000 0.978 32 D CA 0.878 54.876 54.000 -0.003 0.000 0.833 32 D CB 0.040 40.837 40.800 -0.006 0.000 0.961 32 D HN 0.146 nan 8.370 nan 0.000 0.470 33 K N 0.463 120.861 120.400 -0.002 0.000 2.001 33 K HA -0.057 4.264 4.320 0.002 0.000 0.208 33 K C 1.575 178.178 176.600 0.004 0.000 1.048 33 K CA 0.966 57.253 56.287 0.000 0.000 0.932 33 K CB 0.100 32.600 32.500 0.000 0.000 0.715 33 K HN 0.168 nan 8.250 nan 0.000 0.437 34 E N -1.465 118.739 120.200 0.005 0.000 2.539 34 E HA 0.115 4.466 4.350 0.002 0.000 0.215 34 E C 0.808 177.412 176.600 0.007 0.000 0.965 34 E CA 0.473 56.878 56.400 0.008 0.000 1.019 34 E CB 1.177 30.884 29.700 0.011 0.000 1.059 34 E HN 0.456 nan 8.360 nan 0.000 0.496 35 G N 2.090 110.893 108.800 0.005 0.000 2.179 35 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 35 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 35 G C 0.388 175.291 174.900 0.006 0.000 0.977 35 G CA 0.170 45.273 45.100 0.005 0.000 0.641 35 G HN 0.266 nan 8.290 nan 0.000 0.533 36 I N 2.029 122.603 120.570 0.007 0.000 2.505 36 I HA 0.416 4.587 4.170 0.002 0.000 0.287 36 I C 1.347 177.468 176.117 0.006 0.000 1.104 36 I CA 0.046 61.350 61.300 0.008 0.000 1.387 36 I CB 0.923 38.929 38.000 0.010 0.000 1.404 36 I HN 0.354 nan 8.210 nan 0.000 0.528 37 A N 5.421 128.244 122.820 0.006 0.000 2.566 37 A HA 0.230 4.551 4.320 0.002 0.000 0.245 37 A C 1.500 179.088 177.584 0.006 0.000 1.056 37 A CA 0.483 52.523 52.037 0.005 0.000 0.757 37 A CB 0.256 19.260 19.000 0.005 0.000 0.979 37 A HN 0.979 nan 8.150 nan 0.000 0.508 38 A N 2.759 125.582 122.820 0.005 0.000 1.933 38 A HA -0.160 4.162 4.320 0.002 0.000 0.218 38 A C 1.523 179.111 177.584 0.007 0.000 1.175 38 A CA 1.938 53.979 52.037 0.005 0.000 0.628 38 A CB -0.628 18.375 19.000 0.004 0.000 0.814 38 A HN 0.961 nan 8.150 nan 0.000 0.444 39 D N -1.814 118.589 120.400 0.006 0.000 2.392 39 D HA -0.039 4.602 4.640 0.002 0.000 0.228 39 D C 1.423 177.728 176.300 0.008 0.000 1.003 39 D CA 1.035 55.040 54.000 0.007 0.000 0.917 39 D CB -0.082 40.722 40.800 0.006 0.000 0.890 39 D HN 0.378 nan 8.370 nan 0.000 0.532 40 Q N -0.679 119.126 119.800 0.008 0.000 2.164 40 Q HA 0.225 4.566 4.340 0.002 0.000 0.226 40 Q C -0.231 175.774 176.000 0.009 0.000 0.813 40 Q CA -0.058 55.750 55.803 0.008 0.000 0.978 40 Q CB 0.546 29.289 28.738 0.008 0.000 1.149 40 Q HN 0.338 nan 8.270 nan 0.000 0.489 41 Q N 0.551 120.356 119.800 0.009 0.000 2.352 41 Q HA 0.242 4.583 4.340 0.002 0.000 0.260 41 Q C -0.447 175.559 176.000 0.010 0.000 0.976 41 Q CA 0.208 56.017 55.803 0.011 0.000 0.881 41 Q CB 1.023 29.767 28.738 0.009 0.000 1.235 41 Q HN -0.035 nan 8.270 nan 0.000 0.419 42 R N 3.207 123.714 120.500 0.013 0.000 2.451 42 R HA 0.435 4.776 4.340 0.002 0.000 0.307 42 R C -1.619 174.690 176.300 0.014 0.000 0.965 42 R CA -0.381 55.725 56.100 0.010 0.000 0.865 42 R CB 0.695 31.001 30.300 0.011 0.000 1.174 42 R HN 0.575 nan 8.270 nan 0.000 0.455 43 L N 5.143 126.367 121.223 0.003 0.000 2.334 43 L HA 0.604 4.945 4.340 0.002 0.000 0.273 43 L C -0.448 176.421 176.870 -0.002 0.000 1.013 43 L CA -1.063 53.781 54.840 0.007 0.000 0.816 43 L CB 1.909 43.960 42.059 -0.013 0.000 1.278 43 L HN 0.488 nan 8.230 nan 0.000 0.431 44 I N 2.335 122.934 120.570 0.048 0.000 2.647 44 I HA 0.411 4.582 4.170 0.002 0.000 0.295 44 I C -1.180 175.029 176.117 0.153 0.000 1.078 44 I CA -0.432 60.902 61.300 0.056 0.000 1.048 44 I CB 2.122 40.159 38.000 0.061 0.000 1.239 44 I HN 0.371 nan 8.210 nan 0.000 0.421 45 F N 5.154 125.072 119.950 -0.053 0.000 2.562 45 F HA 0.661 5.189 4.527 0.001 0.000 0.319 45 F C 0.586 176.390 175.800 0.007 0.000 1.154 45 F CA -0.641 57.349 58.000 -0.016 0.000 0.931 45 F CB 1.635 40.600 39.000 -0.057 0.000 1.198 45 F HN 0.722 nan 8.300 nan 0.000 0.444 46 A N 4.005 126.412 122.820 -0.689 0.000 2.704 46 A HA 0.139 4.460 4.320 0.002 0.000 0.299 46 A C 1.746 179.172 177.584 -0.263 0.000 1.507 46 A CA 1.586 53.273 52.037 -0.583 0.000 0.776 46 A CB -2.157 16.297 19.000 -0.910 0.000 1.027 46 A HN 2.765 nan 8.150 nan 0.000 0.475 47 G N -1.924 106.789 108.800 -0.145 0.000 2.184 47 G HA2 -0.312 3.649 3.960 0.002 0.000 0.264 47 G HA3 -0.312 3.649 3.960 0.002 0.000 0.264 47 G C 0.106 174.976 174.900 -0.051 0.000 0.975 47 G CA 1.165 46.217 45.100 -0.079 0.000 0.642 47 G HN 1.229 nan 8.290 nan 0.000 0.536 48 K N 0.806 121.174 120.400 -0.054 0.000 2.183 48 K HA 0.438 4.759 4.320 0.002 0.000 0.274 48 K C 0.359 176.915 176.600 -0.074 0.000 1.009 48 K CA -0.511 55.760 56.287 -0.026 0.000 0.888 48 K CB 1.157 33.675 32.500 0.030 0.000 1.078 48 K HN 0.353 nan 8.250 nan 0.000 0.459 49 Q N 2.723 122.492 119.800 -0.052 0.000 2.297 49 Q HA 0.147 4.488 4.340 0.002 0.000 0.267 49 Q C -0.513 175.382 176.000 -0.174 0.000 1.006 49 Q CA 0.003 55.765 55.803 -0.069 0.000 0.896 49 Q CB 0.536 29.266 28.738 -0.013 0.000 1.186 49 Q HN 0.320 nan 8.270 nan 0.000 0.392 50 L N 3.300 124.379 121.223 -0.240 0.000 2.257 50 L HA 0.286 4.627 4.340 0.002 0.000 0.290 50 L C 0.145 176.976 176.870 -0.064 0.000 1.044 50 L CA -0.349 54.257 54.840 -0.390 0.000 0.810 50 L CB 0.576 42.404 42.059 -0.384 0.000 1.193 50 L HN 0.509 nan 8.230 nan 0.000 0.425 51 E N 1.907 122.178 120.200 0.119 0.000 2.283 51 E HA 0.053 4.404 4.350 0.002 0.000 0.278 51 E C -0.133 176.545 176.600 0.130 0.000 1.027 51 E CA -0.737 55.744 56.400 0.134 0.000 0.843 51 E CB 1.445 31.246 29.700 0.168 0.000 1.062 51 E HN 0.474 nan 8.360 nan 0.000 0.401 52 D N 2.738 123.182 120.400 0.075 0.000 2.133 52 D HA -0.166 4.475 4.640 0.002 0.000 0.192 52 D C 1.788 178.125 176.300 0.061 0.000 1.001 52 D CA 1.613 55.647 54.000 0.057 0.000 0.844 52 D CB -0.269 40.553 40.800 0.037 0.000 0.944 52 D HN 0.714 nan 8.370 nan 0.000 0.447 53 G N -0.312 108.524 108.800 0.060 0.000 2.920 53 G HA2 -0.085 3.876 3.960 0.002 0.000 0.208 53 G HA3 -0.085 3.876 3.960 0.002 0.000 0.208 53 G C 0.839 175.763 174.900 0.041 0.000 1.159 53 G CA -0.094 45.031 45.100 0.042 0.000 0.784 53 G HN 0.018 nan 8.290 nan 0.000 0.535 54 R N 0.301 120.849 120.500 0.079 0.000 2.596 54 R HA 0.460 4.801 4.340 0.002 0.000 0.267 54 R C 0.458 176.793 176.300 0.059 0.000 1.026 54 R CA -0.200 55.920 56.100 0.032 0.000 1.087 54 R CB 0.710 31.005 30.300 -0.008 0.000 1.132 54 R HN 0.211 nan 8.270 nan 0.000 0.531 55 T N -2.474 112.068 114.554 -0.020 0.000 2.912 55 T HA 0.327 4.678 4.350 0.002 0.000 0.280 55 T C 1.781 176.513 174.700 0.052 0.000 0.989 55 T CA -0.838 61.267 62.100 0.010 0.000 0.995 55 T CB 0.740 69.591 68.868 -0.028 0.000 1.077 55 T HN 0.409 nan 8.240 nan 0.000 0.531 56 L N 1.098 122.347 121.223 0.042 0.000 2.046 56 L HA -0.108 4.233 4.340 0.002 0.000 0.208 56 L C 3.186 180.060 176.870 0.007 0.000 1.077 56 L CA 1.803 56.664 54.840 0.034 0.000 0.747 56 L CB -0.839 41.195 42.059 -0.042 0.000 0.896 56 L HN 0.954 nan 8.230 nan 0.000 0.432 57 S N -1.187 114.498 115.700 -0.026 0.000 2.399 57 S HA -0.193 4.278 4.470 0.002 0.000 0.231 57 S C 1.535 176.101 174.600 -0.056 0.000 1.022 57 S CA 1.211 59.390 58.200 -0.035 0.000 0.983 57 S CB -0.433 62.745 63.200 -0.036 0.000 0.803 57 S HN 0.369 nan 8.310 nan 0.000 0.480 58 D N 0.883 121.206 120.400 -0.128 0.000 2.221 58 D HA -0.066 4.576 4.640 0.002 0.000 0.204 58 D C 0.834 176.939 176.300 -0.325 0.000 0.982 58 D CA 1.123 54.959 54.000 -0.273 0.000 0.857 58 D CB -0.305 40.224 40.800 -0.450 0.000 0.934 58 D HN 0.669 nan 8.370 nan 0.000 0.475 59 Y N -0.276 120.042 120.300 0.030 0.000 2.524 59 Y HA 0.168 4.719 4.550 0.002 0.000 0.266 59 Y C 0.584 176.567 175.900 0.139 0.000 1.180 59 Y CA -0.299 57.859 58.100 0.096 0.000 1.244 59 Y CB -0.189 38.341 38.460 0.117 0.000 1.125 59 Y HN -0.126 nan 8.280 nan 0.000 0.524 60 N N 0.774 119.566 118.700 0.154 0.000 2.747 60 N HA -0.218 4.524 4.740 0.002 0.000 0.249 60 N C -0.736 174.824 175.510 0.084 0.000 1.107 60 N CA -0.131 53.001 53.050 0.137 0.000 0.707 60 N CB -0.837 37.770 38.487 0.199 0.000 1.054 60 N HN 0.264 nan 8.380 nan 0.000 0.555 61 I N 1.583 122.079 120.570 -0.124 0.000 2.471 61 I HA 0.051 4.223 4.170 0.002 0.000 0.286 61 I C 0.889 176.885 176.117 -0.202 0.000 1.079 61 I CA 0.288 61.309 61.300 -0.466 0.000 1.398 61 I CB 0.883 38.540 38.000 -0.573 0.000 1.403 61 I HN 0.170 nan 8.210 nan 0.000 0.530 62 Q N 5.429 125.144 119.800 -0.142 0.000 2.962 62 Q HA 0.491 4.832 4.340 0.002 0.000 0.282 62 Q C -0.782 175.186 176.000 -0.053 0.000 1.058 62 Q CA -1.270 54.499 55.803 -0.057 0.000 0.854 62 Q CB 1.212 29.955 28.738 0.009 0.000 1.441 62 Q HN 0.402 nan 8.270 nan 0.000 0.497 63 K N 1.620 122.004 120.400 -0.026 0.000 2.484 63 K HA -0.056 4.265 4.320 0.002 0.000 0.280 63 K C -0.340 176.273 176.600 0.022 0.000 1.013 63 K CA 0.431 56.702 56.287 -0.027 0.000 1.029 63 K CB 0.261 32.753 32.500 -0.014 0.000 0.902 63 K HN 0.533 nan 8.250 nan 0.000 0.481 64 E N -0.768 119.441 120.200 0.015 0.000 3.801 64 E HA -0.166 4.185 4.350 0.002 0.000 0.319 64 E C -0.615 176.156 176.600 0.284 0.000 0.784 64 E CA 0.773 57.294 56.400 0.202 0.000 1.183 64 E CB -1.682 28.157 29.700 0.231 0.000 1.601 64 E HN 0.572 nan 8.360 nan 0.000 0.441 65 S N 0.507 116.286 115.700 0.133 0.000 2.579 65 S HA 0.345 4.817 4.470 0.002 0.000 0.275 65 S C 0.407 175.138 174.600 0.218 0.000 1.345 65 S CA 0.231 58.527 58.200 0.161 0.000 1.031 65 S CB 1.119 64.272 63.200 -0.078 0.000 0.892 65 S HN 0.161 nan 8.310 nan 0.000 0.529 66 T N 3.135 117.844 114.554 0.258 0.000 2.792 66 T HA 0.527 4.878 4.350 0.002 0.000 0.280 66 T C -0.831 173.915 174.700 0.076 0.000 0.990 66 T CA -0.498 61.692 62.100 0.150 0.000 0.960 66 T CB 0.659 69.557 68.868 0.051 0.000 0.939 66 T HN 0.164 nan 8.240 nan 0.000 0.439 67 L N 3.356 124.547 121.223 -0.054 0.000 2.334 67 L HA 0.525 4.867 4.340 0.002 0.000 0.272 67 L C 0.119 176.828 176.870 -0.267 0.000 1.020 67 L CA -0.619 54.195 54.840 -0.044 0.000 0.812 67 L CB 1.095 43.140 42.059 -0.023 0.000 1.264 67 L HN 0.597 nan 8.230 nan 0.000 0.439 68 H N 2.620 121.738 119.070 0.081 0.000 2.529 68 H HA 0.447 5.004 4.556 0.001 0.000 0.348 68 H C -0.862 174.482 175.328 0.027 0.000 1.079 68 H CA -0.622 55.455 56.048 0.048 0.000 1.198 68 H CB 2.000 31.783 29.762 0.035 0.000 1.521 68 H HN 0.360 nan 8.280 nan 0.000 0.514 69 L N 3.671 124.978 121.223 0.139 0.000 2.305 69 L HA 0.294 4.635 4.340 0.002 0.000 0.281 69 L C 0.526 177.444 176.870 0.080 0.000 1.085 69 L CA -0.499 54.389 54.840 0.081 0.000 0.813 69 L CB 0.866 42.958 42.059 0.055 0.000 1.157 69 L HN 0.356 nan 8.230 nan 0.000 0.436 70 V N 1.591 121.535 119.914 0.050 0.000 3.156 70 V HA 0.623 4.744 4.120 0.002 0.000 0.311 70 V C -0.392 175.713 176.094 0.017 0.000 1.208 70 V CA -0.983 61.335 62.300 0.030 0.000 1.063 70 V CB 2.003 33.839 31.823 0.022 0.000 1.098 70 V HN 0.597 nan 8.190 nan 0.000 0.452 71 L N 0.451 121.679 121.223 0.008 0.000 2.341 71 L HA 0.911 5.252 4.340 0.002 0.000 0.267 71 L C 0.030 176.901 176.870 0.002 0.000 1.022 71 L CA -0.943 53.900 54.840 0.005 0.000 0.844 71 L CB 1.813 43.873 42.059 0.002 0.000 1.436 71 L HN 1.065 nan 8.230 nan 0.000 0.483 72 R N 0.000 120.501 120.500 0.001 0.000 2.786 72 R HA 0.000 4.341 4.340 0.002 0.000 0.208 72 R CA 0.000 56.100 56.100 0.001 0.000 0.921 72 R CB 0.000 30.301 30.300 0.002 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535