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 3cmm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI 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 0.000 176.214 176.300 -0.143 0.000 0.000 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 2 Q N 1.973 121.658 119.800 -0.192 0.000 2.257 2 Q HA 0.796 5.136 4.340 -0.000 0.000 0.255 2 Q C -1.004 174.724 176.000 -0.454 0.000 0.920 2 Q CA -0.750 54.852 55.803 -0.335 0.000 0.927 2 Q CB 2.408 30.908 28.738 -0.397 0.000 1.229 2 Q HN 0.674 nan 8.270 nan 0.000 0.433 3 I N -1.914 118.357 120.570 -0.498 0.000 3.067 3 I HA 0.668 4.838 4.170 -0.000 0.000 0.312 3 I C -1.153 174.580 176.117 -0.641 0.000 1.073 3 I CA -1.148 59.851 61.300 -0.501 0.000 1.016 3 I CB 1.652 39.482 38.000 -0.283 0.000 1.227 3 I HN 0.326 nan 8.210 nan 0.000 0.456 4 F N 2.358 122.259 119.950 -0.082 0.000 2.507 4 F HA 0.663 5.190 4.527 0.000 0.000 0.325 4 F C -0.462 175.278 175.800 -0.100 0.000 1.116 4 F CA -1.043 56.913 58.000 -0.073 0.000 0.930 4 F CB 2.244 41.209 39.000 -0.058 0.000 1.146 4 F HN 0.112 nan 8.300 nan 0.000 0.447 5 V N 3.592 123.566 119.914 0.100 0.000 2.409 5 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 5 V C -0.398 175.719 176.094 0.037 0.000 1.020 5 V CA -1.102 61.209 62.300 0.020 0.000 0.848 5 V CB 1.546 33.371 31.823 0.002 0.000 0.990 5 V HN 0.623 nan 8.190 nan 0.000 0.430 6 K N 3.133 123.537 120.400 0.007 0.000 2.265 6 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 6 K C 0.238 176.916 176.600 0.130 0.000 0.994 6 K CA -0.411 55.923 56.287 0.078 0.000 0.860 6 K CB 2.078 34.653 32.500 0.124 0.000 1.099 6 K HN 0.849 nan 8.250 nan 0.000 0.448 7 T N -0.346 114.261 114.554 0.089 0.000 2.899 7 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 7 T C 1.456 176.199 174.700 0.071 0.000 1.004 7 T CA -0.769 61.376 62.100 0.074 0.000 1.043 7 T CB 0.659 69.554 68.868 0.045 0.000 1.013 7 T HN 0.494 nan 8.240 nan 0.000 0.518 8 L N 1.563 122.817 121.223 0.051 0.000 2.353 8 L HA -0.053 4.287 4.340 -0.000 0.000 0.220 8 L C 2.833 179.715 176.870 0.021 0.000 1.133 8 L CA 1.829 56.686 54.840 0.028 0.000 0.798 8 L CB -0.650 41.419 42.059 0.015 0.000 0.922 8 L HN 1.048 nan 8.230 nan 0.000 0.445 9 T N -4.058 110.511 114.554 0.024 0.000 3.100 9 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 9 T C 1.292 176.004 174.700 0.019 0.000 1.118 9 T CA 0.548 62.658 62.100 0.017 0.000 1.058 9 T CB 0.354 69.231 68.868 0.015 0.000 0.953 9 T HN 0.459 nan 8.240 nan 0.000 0.515 10 G N 1.217 110.035 108.800 0.029 0.000 2.142 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 10 G C -0.210 174.705 174.900 0.025 0.000 1.015 10 G CA 0.141 45.258 45.100 0.028 0.000 0.716 10 G HN 0.845 nan 8.290 nan 0.000 0.508 11 K N 0.649 121.066 120.400 0.029 0.000 2.156 11 K HA 0.602 4.922 4.320 -0.000 0.000 0.271 11 K C -0.335 176.286 176.600 0.035 0.000 0.995 11 K CA -0.301 56.002 56.287 0.026 0.000 0.890 11 K CB 0.745 33.260 32.500 0.024 0.000 1.073 11 K HN 0.034 nan 8.250 nan 0.000 0.454 12 T N 4.929 119.502 114.554 0.031 0.000 2.771 12 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 12 T C -0.202 174.542 174.700 0.074 0.000 0.982 12 T CA -0.533 61.596 62.100 0.047 0.000 0.978 12 T CB 0.396 69.271 68.868 0.011 0.000 0.930 12 T HN 0.437 nan 8.240 nan 0.000 0.447 13 I N 2.807 123.432 120.570 0.093 0.000 2.378 13 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 13 I C 0.589 176.778 176.117 0.121 0.000 0.992 13 I CA -0.635 60.713 61.300 0.081 0.000 1.154 13 I CB 1.676 39.700 38.000 0.041 0.000 1.315 13 I HN 0.486 nan 8.210 nan 0.000 0.448 14 T N 7.078 121.696 114.554 0.108 0.000 2.889 14 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 14 T C -0.151 174.515 174.700 -0.057 0.000 0.995 14 T CA -0.280 61.837 62.100 0.029 0.000 1.092 14 T CB 0.723 69.621 68.868 0.050 0.000 0.954 14 T HN 0.282 nan 8.240 nan 0.000 0.506 15 L N 2.191 123.327 121.223 -0.144 0.000 2.370 15 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 15 L C -0.271 176.511 176.870 -0.147 0.000 1.002 15 L CA -1.127 53.641 54.840 -0.120 0.000 0.818 15 L CB 2.225 44.219 42.059 -0.109 0.000 1.325 15 L HN 0.495 nan 8.230 nan 0.000 0.418 16 E N 2.694 122.832 120.200 -0.102 0.000 2.055 16 E HA 0.496 4.846 4.350 -0.000 0.000 0.274 16 E C -1.225 175.325 176.600 -0.084 0.000 0.949 16 E CA -0.533 55.810 56.400 -0.095 0.000 0.775 16 E CB 1.136 30.795 29.700 -0.067 0.000 1.097 16 E HN 0.351 nan 8.360 nan 0.000 0.404 17 V N 1.072 120.929 119.914 -0.096 0.000 3.102 17 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 17 V C -0.547 175.504 176.094 -0.072 0.000 1.135 17 V CA -0.987 61.263 62.300 -0.083 0.000 1.022 17 V CB 2.132 33.895 31.823 -0.101 0.000 1.056 17 V HN 0.498 nan 8.190 nan 0.000 0.436 18 E N 0.761 120.927 120.200 -0.057 0.000 2.221 18 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 18 E C 0.750 177.322 176.600 -0.046 0.000 0.933 18 E CA -0.485 55.886 56.400 -0.047 0.000 0.809 18 E CB 1.966 31.645 29.700 -0.034 0.000 1.190 18 E HN 0.745 nan 8.360 nan 0.000 0.406 19 S N 1.103 116.778 115.700 -0.041 0.000 2.399 19 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 19 S C 1.672 176.258 174.600 -0.023 0.000 1.022 19 S CA 1.939 60.118 58.200 -0.035 0.000 0.983 19 S CB -0.023 63.161 63.200 -0.027 0.000 0.803 19 S HN 0.543 nan 8.310 nan 0.000 0.480 20 S N 0.467 116.155 115.700 -0.020 0.000 2.461 20 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 20 S C 0.297 174.891 174.600 -0.010 0.000 1.005 20 S CA -0.025 58.167 58.200 -0.013 0.000 0.942 20 S CB -0.513 62.679 63.200 -0.013 0.000 0.776 20 S HN 0.385 nan 8.310 nan 0.000 0.514 21 D N 3.596 123.985 120.400 -0.018 0.000 2.548 21 D HA 0.128 4.768 4.640 -0.000 0.000 0.231 21 D C 0.802 177.100 176.300 -0.004 0.000 1.142 21 D CA 0.802 54.793 54.000 -0.016 0.000 0.866 21 D CB 0.709 41.492 40.800 -0.029 0.000 1.190 21 D HN 0.542 nan 8.370 nan 0.000 0.469 22 T N -0.802 113.753 114.554 0.001 0.000 2.766 22 T HA 0.165 4.515 4.350 -0.000 0.000 0.295 22 T C 1.763 176.472 174.700 0.015 0.000 1.024 22 T CA -0.870 61.239 62.100 0.016 0.000 1.018 22 T CB 0.745 69.621 68.868 0.014 0.000 1.002 22 T HN 0.163 nan 8.240 nan 0.000 0.532 23 I N 0.576 121.166 120.570 0.034 0.000 2.353 23 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 23 I C 2.014 178.134 176.117 0.004 0.000 1.119 23 I CA 1.070 62.380 61.300 0.018 0.000 1.417 23 I CB -1.561 36.461 38.000 0.036 0.000 1.078 23 I HN 0.644 nan 8.210 nan 0.000 0.421 24 D N 1.145 121.552 120.400 0.012 0.000 2.172 24 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 24 D C 2.056 178.355 176.300 -0.003 0.000 0.999 24 D CA 1.268 55.271 54.000 0.005 0.000 0.856 24 D CB -0.214 40.591 40.800 0.008 0.000 0.934 24 D HN 0.322 nan 8.370 nan 0.000 0.453 25 N N 0.039 118.736 118.700 -0.005 0.000 2.092 25 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 25 N C 1.890 177.389 175.510 -0.019 0.000 1.040 25 N CA 0.798 53.841 53.050 -0.012 0.000 0.845 25 N CB -0.100 38.379 38.487 -0.013 0.000 1.017 25 N HN 0.018 nan 8.380 nan 0.000 0.426 26 V N 2.265 122.164 119.914 -0.025 0.000 2.282 26 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 26 V C 2.368 178.443 176.094 -0.030 0.000 1.057 26 V CA 1.685 63.962 62.300 -0.037 0.000 1.032 26 V CB -0.443 31.349 31.823 -0.051 0.000 0.645 26 V HN 0.355 nan 8.190 nan 0.000 0.447 27 K N 0.507 120.893 120.400 -0.023 0.000 2.103 27 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 27 K C 2.280 178.873 176.600 -0.012 0.000 1.048 27 K CA 1.834 58.111 56.287 -0.016 0.000 0.930 27 K CB -0.336 32.157 32.500 -0.011 0.000 0.716 27 K HN 0.683 nan 8.250 nan 0.000 0.444 28 S N 1.066 116.759 115.700 -0.012 0.000 2.428 28 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 28 S C 1.646 176.239 174.600 -0.012 0.000 1.014 28 S CA 0.681 58.875 58.200 -0.010 0.000 0.957 28 S CB -0.047 63.148 63.200 -0.008 0.000 0.784 28 S HN 0.231 nan 8.310 nan 0.000 0.499 29 K N 0.985 121.375 120.400 -0.017 0.000 2.097 29 K HA 0.051 4.370 4.320 -0.000 0.000 0.206 29 K C 1.885 178.475 176.600 -0.017 0.000 1.049 29 K CA 1.196 57.471 56.287 -0.020 0.000 0.933 29 K CB -0.355 32.128 32.500 -0.029 0.000 0.717 29 K HN 0.307 nan 8.250 nan 0.000 0.442 30 I N 1.620 122.180 120.570 -0.016 0.000 2.179 30 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 30 I C 2.617 178.731 176.117 -0.005 0.000 1.088 30 I CA 1.585 62.879 61.300 -0.010 0.000 1.357 30 I CB -1.235 36.760 38.000 -0.009 0.000 1.051 30 I HN 0.342 nan 8.210 nan 0.000 0.409 31 Q N 0.704 120.501 119.800 -0.005 0.000 2.135 31 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 31 Q C 1.819 177.817 176.000 -0.003 0.000 0.981 31 Q CA 1.832 57.634 55.803 -0.003 0.000 0.856 31 Q CB 0.063 28.799 28.738 -0.003 0.000 0.902 31 Q HN 0.468 nan 8.270 nan 0.000 0.425 32 D N -0.048 120.349 120.400 -0.005 0.000 2.097 32 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 32 D C 1.777 178.076 176.300 -0.003 0.000 0.984 32 D CA 1.151 55.149 54.000 -0.005 0.000 0.826 32 D CB 0.082 40.877 40.800 -0.007 0.000 0.973 32 D HN 0.087 nan 8.370 nan 0.000 0.460 33 K N 0.214 120.612 120.400 -0.003 0.000 2.103 33 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 33 K C 1.592 178.194 176.600 0.003 0.000 1.052 33 K CA 1.024 57.311 56.287 -0.000 0.000 0.945 33 K CB 0.299 32.799 32.500 -0.001 0.000 0.722 33 K HN -0.138 nan 8.250 nan 0.000 0.443 34 E N -2.633 117.569 120.200 0.003 0.000 2.474 34 E HA 0.230 4.580 4.350 -0.000 0.000 0.215 34 E C 0.697 177.300 176.600 0.004 0.000 0.867 34 E CA 0.690 57.093 56.400 0.005 0.000 1.135 34 E CB 1.320 31.025 29.700 0.008 0.000 1.147 34 E HN 0.249 nan 8.360 nan 0.000 0.534 35 G N 0.725 109.527 108.800 0.003 0.000 2.241 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 35 G C 0.225 175.126 174.900 0.003 0.000 0.998 35 G CA 0.200 45.301 45.100 0.002 0.000 0.621 35 G HN 0.184 nan 8.290 nan 0.000 0.519 36 I N 3.699 124.271 120.570 0.003 0.000 2.587 36 I HA 0.301 4.470 4.170 -0.000 0.000 0.284 36 I C -1.648 174.471 176.117 0.002 0.000 1.134 36 I CA -1.627 59.676 61.300 0.004 0.000 1.410 36 I CB 0.610 38.614 38.000 0.005 0.000 1.392 36 I HN -0.076 nan 8.210 nan 0.000 0.545 37 P HA 0.044 nan 4.420 nan 0.000 0.267 37 P C -2.013 175.288 177.300 0.002 0.000 1.200 37 P CA -1.001 62.100 63.100 0.002 0.000 0.772 37 P CB 0.084 31.785 31.700 0.002 0.000 0.855 38 P HA -0.212 nan 4.420 nan 0.000 0.216 38 P C 0.951 178.252 177.300 0.002 0.000 1.150 38 P CA 1.470 64.571 63.100 0.001 0.000 0.843 38 P CB -0.118 31.582 31.700 0.000 0.000 0.787 39 D N -0.700 119.702 120.400 0.003 0.000 2.239 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 39 D C 1.610 177.913 176.300 0.005 0.000 0.993 39 D CA 1.244 55.247 54.000 0.005 0.000 0.874 39 D CB -0.211 40.592 40.800 0.004 0.000 0.922 39 D HN 0.396 nan 8.370 nan 0.000 0.464 40 Q N -0.686 119.116 119.800 0.005 0.000 2.247 40 Q HA 0.151 4.491 4.340 -0.000 0.000 0.211 40 Q C 0.056 176.060 176.000 0.006 0.000 0.861 40 Q CA -0.107 55.699 55.803 0.005 0.000 0.949 40 Q CB 0.733 29.474 28.738 0.005 0.000 1.115 40 Q HN 0.257 nan 8.270 nan 0.000 0.507 41 Q N 1.498 121.301 119.800 0.005 0.000 2.307 41 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 41 Q C -0.546 175.456 176.000 0.003 0.000 0.998 41 Q CA 0.104 55.910 55.803 0.004 0.000 0.923 41 Q CB 0.924 29.662 28.738 0.000 0.000 1.196 41 Q HN 0.013 nan 8.270 nan 0.000 0.416 42 R N 3.663 124.168 120.500 0.007 0.000 2.275 42 R HA 0.365 4.705 4.340 -0.000 0.000 0.326 42 R C -1.139 175.167 176.300 0.010 0.000 0.973 42 R CA -0.349 55.755 56.100 0.006 0.000 0.854 42 R CB 0.554 30.860 30.300 0.010 0.000 1.156 42 R HN 0.543 nan 8.270 nan 0.000 0.487 43 L N 6.411 127.630 121.223 -0.006 0.000 2.289 43 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 43 L C 0.042 176.908 176.870 -0.008 0.000 1.049 43 L CA -0.726 54.110 54.840 -0.006 0.000 0.804 43 L CB 1.451 43.484 42.059 -0.043 0.000 1.195 43 L HN 0.567 nan 8.230 nan 0.000 0.428 44 I N 0.370 120.972 120.570 0.053 0.000 2.545 44 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 44 I C -1.515 174.708 176.117 0.177 0.000 1.040 44 I CA -0.655 60.687 61.300 0.070 0.000 1.068 44 I CB 2.275 40.315 38.000 0.067 0.000 1.251 44 I HN 0.464 nan 8.210 nan 0.000 0.424 45 F N 5.719 125.648 119.950 -0.035 0.000 2.588 45 F HA 0.662 5.189 4.527 -0.000 0.000 0.314 45 F C 0.477 176.299 175.800 0.037 0.000 1.134 45 F CA 0.061 58.064 58.000 0.004 0.000 0.961 45 F CB 2.051 41.025 39.000 -0.044 0.000 1.239 45 F HN 0.995 nan 8.300 nan 0.000 0.448 46 A N 3.804 126.129 122.820 -0.824 0.000 2.640 46 A HA 0.174 4.494 4.320 -0.000 0.000 0.300 46 A C 1.660 179.103 177.584 -0.235 0.000 1.499 46 A CA 1.670 53.317 52.037 -0.650 0.000 0.759 46 A CB -2.169 16.269 19.000 -0.938 0.000 1.048 46 A HN 2.805 nan 8.150 nan 0.000 0.450 47 G N -2.086 106.638 108.800 -0.126 0.000 2.176 47 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 47 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 47 G C 0.038 174.941 174.900 0.005 0.000 0.979 47 G CA 0.930 46.002 45.100 -0.046 0.000 0.641 47 G HN 1.216 nan 8.290 nan 0.000 0.530 48 K N 0.131 120.549 120.400 0.030 0.000 2.259 48 K HA 0.489 4.809 4.320 -0.000 0.000 0.252 48 K C -0.253 176.359 176.600 0.020 0.000 0.936 48 K CA -0.767 55.571 56.287 0.084 0.000 0.810 48 K CB 2.165 34.810 32.500 0.241 0.000 1.143 48 K HN 0.237 nan 8.250 nan 0.000 0.427 49 Q N 3.010 122.822 119.800 0.020 0.000 2.279 49 Q HA 0.218 4.558 4.340 -0.000 0.000 0.256 49 Q C -0.871 175.053 176.000 -0.127 0.000 0.937 49 Q CA -0.469 55.313 55.803 -0.034 0.000 0.933 49 Q CB 0.563 29.305 28.738 0.007 0.000 1.189 49 Q HN 0.457 nan 8.270 nan 0.000 0.417 50 L N 4.076 125.129 121.223 -0.283 0.000 2.361 50 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 50 L C -0.088 176.720 176.870 -0.103 0.000 1.113 50 L CA -0.013 54.531 54.840 -0.493 0.000 0.849 50 L CB 0.496 42.254 42.059 -0.501 0.000 1.155 50 L HN 0.622 nan 8.230 nan 0.000 0.452 51 E N 1.698 121.957 120.200 0.097 0.000 2.231 51 E HA 0.101 4.451 4.350 -0.000 0.000 0.277 51 E C 0.044 176.710 176.600 0.110 0.000 0.999 51 E CA -0.682 55.788 56.400 0.116 0.000 0.827 51 E CB 1.524 31.317 29.700 0.155 0.000 1.101 51 E HN 0.459 nan 8.360 nan 0.000 0.393 52 D N 2.572 123.011 120.400 0.064 0.000 2.177 52 D HA -0.222 4.418 4.640 -0.000 0.000 0.189 52 D C 1.931 178.267 176.300 0.061 0.000 1.002 52 D CA 1.823 55.853 54.000 0.050 0.000 0.845 52 D CB -0.646 40.173 40.800 0.032 0.000 0.960 52 D HN 0.739 nan 8.370 nan 0.000 0.447 53 G N 1.366 110.200 108.800 0.057 0.000 2.550 53 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.222 53 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.222 53 G C 1.029 175.960 174.900 0.051 0.000 1.113 53 G CA 0.813 45.940 45.100 0.045 0.000 0.748 53 G HN 0.215 nan 8.290 nan 0.000 0.585 54 R N -0.421 120.132 120.500 0.087 0.000 2.531 54 R HA 0.504 4.844 4.340 -0.000 0.000 0.260 54 R C 0.469 176.830 176.300 0.103 0.000 1.144 54 R CA 0.195 56.344 56.100 0.081 0.000 1.171 54 R CB 0.276 30.617 30.300 0.068 0.000 1.199 54 R HN 0.264 nan 8.270 nan 0.000 0.594 55 T N -2.882 111.720 114.554 0.080 0.000 2.919 55 T HA 0.321 4.670 4.350 -0.000 0.000 0.282 55 T C 1.483 176.259 174.700 0.127 0.000 1.020 55 T CA -0.925 61.218 62.100 0.073 0.000 0.994 55 T CB 0.777 69.660 68.868 0.025 0.000 1.180 55 T HN 0.393 nan 8.240 nan 0.000 0.566 56 L N 0.878 122.145 121.223 0.073 0.000 1.994 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 56 L C 3.231 180.143 176.870 0.070 0.000 1.071 56 L CA 1.912 56.789 54.840 0.062 0.000 0.745 56 L CB -0.818 41.225 42.059 -0.026 0.000 0.892 56 L HN 0.954 nan 8.230 nan 0.000 0.431 57 S N -0.918 114.797 115.700 0.026 0.000 2.400 57 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 57 S C 1.477 176.086 174.600 0.015 0.000 1.025 57 S CA 1.432 59.642 58.200 0.016 0.000 0.993 57 S CB -0.583 62.616 63.200 -0.001 0.000 0.808 57 S HN 0.352 nan 8.310 nan 0.000 0.478 58 D N 1.351 121.740 120.400 -0.018 0.000 2.133 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 58 D C 1.145 177.341 176.300 -0.174 0.000 1.001 58 D CA 1.551 55.467 54.000 -0.140 0.000 0.844 58 D CB -0.515 40.123 40.800 -0.269 0.000 0.944 58 D HN 0.675 nan 8.370 nan 0.000 0.447 59 Y N -0.581 119.755 120.300 0.060 0.000 2.471 59 Y HA 0.099 4.648 4.550 -0.000 0.000 0.286 59 Y C 0.737 176.759 175.900 0.202 0.000 1.188 59 Y CA -0.045 58.136 58.100 0.135 0.000 1.286 59 Y CB -0.090 38.471 38.460 0.169 0.000 1.072 59 Y HN -0.121 nan 8.280 nan 0.000 0.517 60 N N 0.284 119.111 118.700 0.212 0.000 2.776 60 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 60 N C -0.771 174.846 175.510 0.178 0.000 1.112 60 N CA 0.267 53.428 53.050 0.185 0.000 0.733 60 N CB -1.578 37.036 38.487 0.212 0.000 1.097 60 N HN 0.344 nan 8.380 nan 0.000 0.558 61 I N 1.020 121.582 120.570 -0.014 0.000 2.556 61 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 61 I C 1.171 177.202 176.117 -0.143 0.000 1.114 61 I CA 0.529 61.635 61.300 -0.323 0.000 1.418 61 I CB 0.642 38.342 38.000 -0.499 0.000 1.394 61 I HN 0.206 nan 8.210 nan 0.000 0.552 62 Q N 4.656 124.386 119.800 -0.117 0.000 2.712 62 Q HA 0.411 4.751 4.340 -0.000 0.000 0.267 62 Q C -0.617 175.339 176.000 -0.074 0.000 1.062 62 Q CA -1.215 54.560 55.803 -0.047 0.000 0.888 62 Q CB 1.473 30.225 28.738 0.023 0.000 1.374 62 Q HN 0.494 nan 8.270 nan 0.000 0.498 63 K N 0.168 120.540 120.400 -0.048 0.000 2.326 63 K HA 0.106 4.426 4.320 -0.000 0.000 0.275 63 K C -0.382 176.203 176.600 -0.024 0.000 1.018 63 K CA 0.115 56.363 56.287 -0.065 0.000 0.962 63 K CB 0.884 33.353 32.500 -0.052 0.000 0.953 63 K HN 0.641 nan 8.250 nan 0.000 0.475 64 E N 0.281 120.448 120.200 -0.055 0.000 3.916 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.331 64 E C -0.788 175.919 176.600 0.178 0.000 0.729 64 E CA 1.315 57.780 56.400 0.109 0.000 1.222 64 E CB -1.311 28.504 29.700 0.191 0.000 1.633 64 E HN 0.670 nan 8.360 nan 0.000 0.437 65 S N 0.245 115.973 115.700 0.047 0.000 2.563 65 S HA 0.236 4.706 4.470 -0.000 0.000 0.284 65 S C 0.027 174.685 174.600 0.096 0.000 1.331 65 S CA 0.652 58.894 58.200 0.070 0.000 1.047 65 S CB 0.726 63.838 63.200 -0.148 0.000 0.859 65 S HN 0.227 nan 8.310 nan 0.000 0.514 66 T N 4.730 119.392 114.554 0.180 0.000 2.779 66 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 66 T C -0.190 174.527 174.700 0.027 0.000 0.987 66 T CA -0.557 61.599 62.100 0.093 0.000 0.966 66 T CB 0.502 69.394 68.868 0.041 0.000 0.933 66 T HN 0.359 nan 8.240 nan 0.000 0.442 67 L N 2.748 123.906 121.223 -0.107 0.000 2.331 67 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 67 L C 0.019 176.702 176.870 -0.312 0.000 1.015 67 L CA -1.238 53.545 54.840 -0.096 0.000 0.807 67 L CB 1.064 43.082 42.059 -0.067 0.000 1.293 67 L HN 0.555 nan 8.230 nan 0.000 0.451 68 H N 1.217 120.336 119.070 0.082 0.000 2.771 68 H HA 0.366 4.922 4.556 -0.000 0.000 0.361 68 H C -1.330 174.016 175.328 0.029 0.000 1.108 68 H CA -0.713 55.366 56.048 0.052 0.000 1.201 68 H CB 2.847 32.636 29.762 0.046 0.000 1.681 68 H HN 0.196 nan 8.280 nan 0.000 0.534 69 L N 4.537 125.846 121.223 0.143 0.000 2.257 69 L HA 0.316 4.656 4.340 -0.000 0.000 0.290 69 L C -0.074 176.837 176.870 0.069 0.000 1.044 69 L CA -0.390 54.497 54.840 0.078 0.000 0.810 69 L CB 0.506 42.595 42.059 0.051 0.000 1.193 69 L HN 0.473 nan 8.230 nan 0.000 0.425 70 V N 2.950 122.893 119.914 0.048 0.000 3.182 70 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 70 V C -0.725 175.379 176.094 0.018 0.000 1.221 70 V CA -1.007 61.310 62.300 0.030 0.000 1.060 70 V CB 2.140 33.976 31.823 0.022 0.000 1.164 70 V HN 0.580 nan 8.190 nan 0.000 0.466 71 L N 0.093 121.322 121.223 0.010 0.000 2.591 71 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 71 L C -0.563 176.309 176.870 0.003 0.000 0.935 71 L CA -0.694 54.151 54.840 0.007 0.000 0.873 71 L CB 2.594 44.657 42.059 0.007 0.000 1.397 71 L HN 0.685 nan 8.230 nan 0.000 0.414 72 R N 2.084 122.586 120.500 0.003 0.000 2.410 72 R HA 0.704 5.044 4.340 -0.000 0.000 0.288 72 R C -1.261 175.040 176.300 0.001 0.000 1.051 72 R CA -0.650 55.451 56.100 0.001 0.000 1.021 72 R CB 1.123 31.424 30.300 0.002 0.000 1.032 72 R HN 0.351 nan 8.270 nan 0.000 0.481 73 L N 3.492 124.715 121.223 -0.000 0.000 2.362 73 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 73 L C 0.276 177.146 176.870 -0.000 0.000 0.998 73 L CA -0.797 54.043 54.840 -0.000 0.000 0.820 73 L CB 1.635 43.693 42.059 -0.002 0.000 1.270 73 L HN 0.549 nan 8.230 nan 0.000 0.415 74 R N 1.922 122.422 120.500 0.000 0.000 2.500 74 R HA 0.864 5.204 4.340 -0.000 0.000 0.275 74 R C -0.194 176.106 176.300 -0.000 0.000 1.051 74 R CA -0.261 55.839 56.100 0.000 0.000 1.088 74 R CB 1.320 31.621 30.300 0.001 0.000 1.063 74 R HN 0.736 nan 8.270 nan 0.000 0.511 75 G N -0.342 108.458 108.800 -0.001 0.000 3.225 75 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 75 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 75 G C -0.418 174.481 174.900 -0.001 0.000 1.105 75 G CA -0.561 44.538 45.100 -0.001 0.000 0.831 75 G HN 1.054 nan 8.290 nan 0.000 0.578 76 G N 0.000 108.799 108.800 -0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925