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 2xew_1_E 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 0.000 176.228 176.300 -0.121 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 2.279 121.982 119.800 -0.161 0.000 2.316 2 Q HA 0.840 5.180 4.340 -0.000 0.000 0.264 2 Q C -1.600 174.153 176.000 -0.412 0.000 0.987 2 Q CA -0.784 54.854 55.803 -0.275 0.000 0.852 2 Q CB 1.878 30.448 28.738 -0.279 0.000 1.287 2 Q HN 0.727 nan 8.270 nan 0.000 0.448 3 I N -0.942 119.332 120.570 -0.493 0.000 3.239 3 I HA 0.679 4.849 4.170 -0.000 0.000 0.314 3 I C -1.337 174.342 176.117 -0.729 0.000 1.126 3 I CA -1.374 59.601 61.300 -0.541 0.000 0.973 3 I CB 1.874 39.721 38.000 -0.255 0.000 1.252 3 I HN 0.473 nan 8.210 nan 0.000 0.463 4 F N 1.317 121.241 119.950 -0.043 0.000 2.532 4 F HA 0.703 5.230 4.527 -0.000 0.000 0.321 4 F C -0.427 175.330 175.800 -0.072 0.000 1.089 4 F CA -1.083 56.888 58.000 -0.048 0.000 0.926 4 F CB 2.221 41.197 39.000 -0.041 0.000 1.168 4 F HN 0.064 nan 8.300 nan 0.000 0.459 5 V N 2.864 122.846 119.914 0.112 0.000 2.349 5 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 5 V C -0.424 175.681 176.094 0.018 0.000 1.014 5 V CA -1.062 61.251 62.300 0.023 0.000 0.826 5 V CB 1.300 33.130 31.823 0.011 0.000 1.009 5 V HN 0.659 nan 8.190 nan 0.000 0.431 6 K N 2.639 123.008 120.400 -0.051 0.000 2.159 6 K HA 0.581 4.901 4.320 -0.000 0.000 0.266 6 K C 0.550 177.204 176.600 0.091 0.000 0.975 6 K CA -0.468 55.821 56.287 0.003 0.000 0.865 6 K CB 1.938 34.421 32.500 -0.028 0.000 1.087 6 K HN 0.818 nan 8.250 nan 0.000 0.446 7 T N -0.803 113.802 114.554 0.086 0.000 2.788 7 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 7 T C 1.368 176.138 174.700 0.116 0.000 1.007 7 T CA -0.565 61.589 62.100 0.090 0.000 1.005 7 T CB 0.415 69.315 68.868 0.053 0.000 1.012 7 T HN 0.470 nan 8.240 nan 0.000 0.530 8 L N 0.159 121.429 121.223 0.079 0.000 2.465 8 L HA 0.009 4.349 4.340 -0.000 0.000 0.224 8 L C 2.829 179.719 176.870 0.033 0.000 1.145 8 L CA 0.682 55.551 54.840 0.048 0.000 0.834 8 L CB -0.681 41.385 42.059 0.011 0.000 0.944 8 L HN 0.849 nan 8.230 nan 0.000 0.451 9 T N -0.950 113.625 114.554 0.035 0.000 2.985 9 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 9 T C 1.463 176.178 174.700 0.025 0.000 1.076 9 T CA 1.275 63.388 62.100 0.023 0.000 1.135 9 T CB 0.175 69.055 68.868 0.020 0.000 0.890 9 T HN 0.639 nan 8.240 nan 0.000 0.480 10 G N 1.092 109.914 108.800 0.038 0.000 2.231 10 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 10 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 10 G C 0.061 174.974 174.900 0.021 0.000 0.996 10 G CA -0.411 44.707 45.100 0.031 0.000 0.645 10 G HN 0.465 nan 8.290 nan 0.000 0.498 11 K N 1.344 121.758 120.400 0.023 0.000 2.527 11 K HA 0.421 4.741 4.320 -0.000 0.000 0.278 11 K C -0.184 176.431 176.600 0.025 0.000 0.981 11 K CA 1.002 57.302 56.287 0.020 0.000 1.009 11 K CB 0.397 32.911 32.500 0.023 0.000 0.895 11 K HN 0.160 nan 8.250 nan 0.000 0.493 12 T N 2.874 117.443 114.554 0.025 0.000 2.861 12 T HA 0.488 4.838 4.350 -0.000 0.000 0.287 12 T C -0.124 174.617 174.700 0.068 0.000 1.003 12 T CA -0.723 61.402 62.100 0.043 0.000 0.977 12 T CB 0.837 69.716 68.868 0.019 0.000 0.996 12 T HN 0.331 nan 8.240 nan 0.000 0.448 13 I N 2.015 122.637 120.570 0.086 0.000 2.493 13 I HA 0.462 4.632 4.170 -0.000 0.000 0.298 13 I C 0.111 176.298 176.117 0.117 0.000 0.998 13 I CA -0.770 60.576 61.300 0.077 0.000 1.137 13 I CB 2.024 40.048 38.000 0.041 0.000 1.310 13 I HN 0.474 nan 8.210 nan 0.000 0.445 14 T N 6.381 120.987 114.554 0.086 0.000 2.797 14 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 14 T C -0.595 174.070 174.700 -0.058 0.000 0.991 14 T CA -0.452 61.666 62.100 0.030 0.000 0.979 14 T CB 1.311 70.232 68.868 0.088 0.000 0.943 14 T HN 0.081 nan 8.240 nan 0.000 0.444 15 L N 2.489 123.626 121.223 -0.143 0.000 2.370 15 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 15 L C 0.304 177.090 176.870 -0.140 0.000 1.002 15 L CA -0.854 53.918 54.840 -0.115 0.000 0.818 15 L CB 1.259 43.259 42.059 -0.097 0.000 1.325 15 L HN 0.842 nan 8.230 nan 0.000 0.418 16 E N 2.238 122.381 120.200 -0.095 0.000 2.146 16 E HA 0.659 5.009 4.350 -0.000 0.000 0.282 16 E C -0.585 175.969 176.600 -0.077 0.000 0.989 16 E CA -0.340 56.007 56.400 -0.088 0.000 0.799 16 E CB 1.263 30.926 29.700 -0.062 0.000 1.088 16 E HN 0.696 nan 8.360 nan 0.000 0.397 17 V N -0.974 118.889 119.914 -0.085 0.000 3.114 17 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 17 V C -0.602 175.453 176.094 -0.064 0.000 1.168 17 V CA -1.119 61.138 62.300 -0.072 0.000 1.015 17 V CB 1.943 33.715 31.823 -0.084 0.000 1.050 17 V HN 0.727 nan 8.190 nan 0.000 0.433 18 E N 2.135 122.305 120.200 -0.051 0.000 2.221 18 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 18 E C -2.255 174.319 176.600 -0.043 0.000 0.933 18 E CA -1.998 54.376 56.400 -0.044 0.000 0.809 18 E CB 2.399 32.078 29.700 -0.034 0.000 1.190 18 E HN 0.525 nan 8.360 nan 0.000 0.406 19 P HA -0.198 nan 4.420 nan 0.000 0.218 19 P C 1.078 178.359 177.300 -0.031 0.000 1.148 19 P CA 1.326 64.403 63.100 -0.038 0.000 0.822 19 P CB 0.151 31.832 31.700 -0.032 0.000 0.784 20 S N -2.704 112.979 115.700 -0.027 0.000 2.562 20 S HA 0.010 4.480 4.470 -0.000 0.000 0.221 20 S C 0.612 175.200 174.600 -0.019 0.000 0.975 20 S CA -0.092 58.094 58.200 -0.023 0.000 0.918 20 S CB -0.938 62.249 63.200 -0.021 0.000 0.772 20 S HN 0.015 nan 8.310 nan 0.000 0.531 21 D N 4.030 124.417 120.400 -0.021 0.000 2.450 21 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 21 D C 0.801 177.098 176.300 -0.004 0.000 1.162 21 D CA 0.593 54.584 54.000 -0.017 0.000 0.879 21 D CB 1.090 41.874 40.800 -0.026 0.000 1.163 21 D HN 0.510 nan 8.370 nan 0.000 0.472 22 T N -0.112 114.444 114.554 0.003 0.000 2.813 22 T HA 0.081 4.431 4.350 -0.000 0.000 0.297 22 T C 1.791 176.508 174.700 0.028 0.000 1.036 22 T CA -0.851 61.261 62.100 0.020 0.000 1.044 22 T CB 0.689 69.567 68.868 0.017 0.000 0.993 22 T HN 0.136 nan 8.240 nan 0.000 0.535 23 I N 0.492 121.096 120.570 0.057 0.000 2.286 23 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 23 I C 2.619 178.747 176.117 0.019 0.000 1.115 23 I CA 1.248 62.574 61.300 0.043 0.000 1.392 23 I CB -1.412 36.630 38.000 0.070 0.000 1.065 23 I HN 0.732 nan 8.210 nan 0.000 0.418 24 E N 1.284 121.498 120.200 0.022 0.000 2.085 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 24 E C 1.879 178.481 176.600 0.004 0.000 0.994 24 E CA 1.023 57.431 56.400 0.012 0.000 0.801 24 E CB -0.330 29.378 29.700 0.013 0.000 0.743 24 E HN 0.443 nan 8.360 nan 0.000 0.453 25 N N 0.068 118.769 118.700 0.001 0.000 2.061 25 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 25 N C 2.009 177.512 175.510 -0.012 0.000 1.030 25 N CA 1.446 54.492 53.050 -0.006 0.000 0.856 25 N CB -0.637 37.844 38.487 -0.010 0.000 1.023 25 N HN 0.048 nan 8.380 nan 0.000 0.424 26 V N 1.473 121.378 119.914 -0.015 0.000 2.343 26 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 26 V C 2.102 178.186 176.094 -0.016 0.000 1.051 26 V CA 1.541 63.827 62.300 -0.023 0.000 1.036 26 V CB -0.419 31.385 31.823 -0.032 0.000 0.654 26 V HN 0.341 nan 8.190 nan 0.000 0.451 27 K N 0.240 120.635 120.400 -0.008 0.000 2.211 27 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 27 K C 2.247 178.845 176.600 -0.003 0.000 1.050 27 K CA 1.265 57.550 56.287 -0.004 0.000 0.945 27 K CB -0.319 32.182 32.500 0.001 0.000 0.732 27 K HN 0.495 nan 8.250 nan 0.000 0.451 28 A N 1.778 124.595 122.820 -0.005 0.000 1.929 28 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 28 A C 1.833 179.413 177.584 -0.007 0.000 1.176 28 A CA 1.248 53.283 52.037 -0.004 0.000 0.628 28 A CB -0.140 18.857 19.000 -0.005 0.000 0.816 28 A HN 0.150 nan 8.150 nan 0.000 0.444 29 K N -0.379 120.014 120.400 -0.011 0.000 2.057 29 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 29 K C 1.742 178.336 176.600 -0.010 0.000 1.050 29 K CA 1.363 57.642 56.287 -0.014 0.000 0.935 29 K CB -0.325 32.161 32.500 -0.022 0.000 0.715 29 K HN 0.496 nan 8.250 nan 0.000 0.439 30 I N 1.329 121.894 120.570 -0.008 0.000 2.226 30 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 30 I C 2.815 178.932 176.117 0.001 0.000 1.100 30 I CA 1.290 62.588 61.300 -0.003 0.000 1.374 30 I CB -0.206 37.794 38.000 -0.000 0.000 1.057 30 I HN 0.291 nan 8.210 nan 0.000 0.413 31 Q N 0.840 120.640 119.800 -0.000 0.000 2.084 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 31 Q C 1.675 177.675 176.000 0.000 0.000 0.978 31 Q CA 1.847 57.651 55.803 0.001 0.000 0.844 31 Q CB 0.045 28.784 28.738 0.001 0.000 0.898 31 Q HN 0.415 nan 8.270 nan 0.000 0.426 32 D N 0.332 120.731 120.400 -0.002 0.000 2.149 32 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 32 D C 1.430 177.729 176.300 -0.001 0.000 0.990 32 D CA 1.291 55.290 54.000 -0.002 0.000 0.839 32 D CB 0.075 40.871 40.800 -0.005 0.000 0.948 32 D HN 0.302 nan 8.370 nan 0.000 0.460 33 K N -0.316 120.084 120.400 -0.000 0.000 2.334 33 K HA 0.062 4.382 4.320 -0.000 0.000 0.195 33 K C 0.955 177.559 176.600 0.005 0.000 1.045 33 K CA 0.497 56.785 56.287 0.002 0.000 1.004 33 K CB 0.753 33.254 32.500 0.003 0.000 0.837 33 K HN 0.015 nan 8.250 nan 0.000 0.510 34 E N -0.916 119.287 120.200 0.005 0.000 2.639 34 E HA 0.095 4.445 4.350 -0.000 0.000 0.225 34 E C 0.777 177.381 176.600 0.006 0.000 0.921 34 E CA 0.428 56.833 56.400 0.007 0.000 1.184 34 E CB 1.415 31.121 29.700 0.010 0.000 1.160 34 E HN 0.326 nan 8.360 nan 0.000 0.547 35 G N 2.338 111.141 108.800 0.005 0.000 2.168 35 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 35 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 35 G C 0.348 175.251 174.900 0.005 0.000 0.977 35 G CA 0.511 45.613 45.100 0.004 0.000 0.659 35 G HN 0.271 nan 8.290 nan 0.000 0.533 36 I N 1.987 122.561 120.570 0.006 0.000 2.352 36 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 36 I C -1.875 174.246 176.117 0.006 0.000 1.036 36 I CA -2.284 59.020 61.300 0.007 0.000 1.336 36 I CB 1.082 39.087 38.000 0.009 0.000 1.407 36 I HN -0.149 nan 8.210 nan 0.000 0.497 37 P HA 0.073 nan 4.420 nan 0.000 0.268 37 P C -2.029 175.275 177.300 0.006 0.000 1.204 37 P CA -1.073 62.030 63.100 0.005 0.000 0.768 37 P CB 0.140 31.843 31.700 0.005 0.000 0.842 38 P HA -0.253 nan 4.420 nan 0.000 0.216 38 P C 1.148 178.453 177.300 0.007 0.000 1.154 38 P CA 1.688 64.792 63.100 0.006 0.000 0.865 38 P CB -0.291 31.412 31.700 0.006 0.000 0.789 39 D N -0.472 119.932 120.400 0.007 0.000 2.309 39 D HA -0.201 4.439 4.640 -0.000 0.000 0.212 39 D C 1.399 177.704 176.300 0.008 0.000 0.968 39 D CA 1.091 55.096 54.000 0.008 0.000 0.882 39 D CB -0.675 40.130 40.800 0.007 0.000 0.918 39 D HN 0.311 nan 8.370 nan 0.000 0.503 40 Q N -0.312 119.493 119.800 0.008 0.000 2.360 40 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 40 Q C 0.272 176.278 176.000 0.010 0.000 0.915 40 Q CA 0.099 55.907 55.803 0.009 0.000 0.943 40 Q CB 0.477 29.220 28.738 0.008 0.000 1.064 40 Q HN 0.442 nan 8.270 nan 0.000 0.511 41 Q N 1.009 120.815 119.800 0.010 0.000 2.241 41 Q HA 0.408 4.748 4.340 -0.000 0.000 0.254 41 Q C -0.638 175.369 176.000 0.012 0.000 0.917 41 Q CA -0.326 55.484 55.803 0.012 0.000 0.919 41 Q CB 1.775 30.520 28.738 0.010 0.000 1.237 41 Q HN -0.003 nan 8.270 nan 0.000 0.434 42 R N 3.154 123.663 120.500 0.015 0.000 2.480 42 R HA 0.485 4.825 4.340 -0.000 0.000 0.306 42 R C -1.516 174.795 176.300 0.019 0.000 0.958 42 R CA -0.426 55.682 56.100 0.013 0.000 0.861 42 R CB 0.849 31.157 30.300 0.013 0.000 1.171 42 R HN 0.598 nan 8.270 nan 0.000 0.445 43 L N 5.879 127.106 121.223 0.007 0.000 2.325 43 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 43 L C -0.380 176.493 176.870 0.005 0.000 1.023 43 L CA -0.899 53.947 54.840 0.010 0.000 0.811 43 L CB 1.815 43.863 42.059 -0.018 0.000 1.249 43 L HN 0.578 nan 8.230 nan 0.000 0.431 44 I N 2.242 122.851 120.570 0.064 0.000 2.619 44 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 44 I C -1.385 174.853 176.117 0.201 0.000 1.100 44 I CA -0.496 60.853 61.300 0.082 0.000 1.043 44 I CB 2.642 40.687 38.000 0.074 0.000 1.239 44 I HN 0.343 nan 8.210 nan 0.000 0.420 45 F N 5.204 125.131 119.950 -0.037 0.000 2.585 45 F HA 0.638 5.165 4.527 -0.000 0.000 0.319 45 F C 0.585 176.393 175.800 0.013 0.000 1.165 45 F CA -0.453 57.546 58.000 -0.001 0.000 0.949 45 F CB 1.819 40.779 39.000 -0.065 0.000 1.218 45 F HN 0.675 nan 8.300 nan 0.000 0.453 46 A N 3.745 126.256 122.820 -0.515 0.000 2.799 46 A HA 0.114 4.434 4.320 -0.000 0.000 0.287 46 A C 1.695 179.184 177.584 -0.159 0.000 1.484 46 A CA 1.674 53.467 52.037 -0.406 0.000 0.813 46 A CB -2.140 16.531 19.000 -0.548 0.000 1.009 46 A HN 2.708 nan 8.150 nan 0.000 0.545 47 G N -4.081 104.665 108.800 -0.090 0.000 2.175 47 G HA2 0.348 4.308 3.960 -0.000 0.000 0.244 47 G HA3 0.348 4.308 3.960 -0.000 0.000 0.244 47 G C 0.431 175.320 174.900 -0.018 0.000 0.982 47 G CA 1.567 46.637 45.100 -0.050 0.000 0.641 47 G HN 2.440 nan 8.290 nan 0.000 0.527 48 K N 0.147 120.546 120.400 -0.002 0.000 2.138 48 K HA 0.847 5.167 4.320 -0.000 0.000 0.263 48 K C 0.155 176.741 176.600 -0.023 0.000 0.965 48 K CA -0.288 56.006 56.287 0.013 0.000 0.868 48 K CB 0.842 33.379 32.500 0.061 0.000 1.083 48 K HN 0.468 nan 8.250 nan 0.000 0.443 49 Q N 1.026 120.819 119.800 -0.011 0.000 2.313 49 Q HA 0.349 4.689 4.340 -0.000 0.000 0.266 49 Q C -0.547 175.405 176.000 -0.081 0.000 0.989 49 Q CA 0.027 55.814 55.803 -0.028 0.000 0.890 49 Q CB 0.452 29.193 28.738 0.005 0.000 1.200 49 Q HN 0.622 nan 8.270 nan 0.000 0.396 50 L N 2.689 123.820 121.223 -0.154 0.000 2.265 50 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 50 L C 0.518 177.384 176.870 -0.007 0.000 1.058 50 L CA -0.641 54.027 54.840 -0.286 0.000 0.809 50 L CB 0.799 42.624 42.059 -0.390 0.000 1.179 50 L HN 0.631 nan 8.230 nan 0.000 0.429 51 E N 1.501 121.812 120.200 0.185 0.000 2.229 51 E HA 0.084 4.434 4.350 -0.000 0.000 0.283 51 E C 0.418 177.103 176.600 0.141 0.000 1.030 51 E CA -0.626 55.869 56.400 0.158 0.000 0.836 51 E CB 0.696 30.498 29.700 0.170 0.000 1.068 51 E HN 0.693 nan 8.360 nan 0.000 0.401 52 D N 2.329 122.777 120.400 0.079 0.000 2.191 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 52 D C 2.004 178.340 176.300 0.060 0.000 1.003 52 D CA 2.108 56.143 54.000 0.058 0.000 0.867 52 D CB -0.295 40.526 40.800 0.036 0.000 0.926 52 D HN 0.659 nan 8.370 nan 0.000 0.450 53 G N -0.039 108.796 108.800 0.058 0.000 2.494 53 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 53 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 53 G C 0.896 175.815 174.900 0.032 0.000 1.140 53 G CA -0.124 44.998 45.100 0.036 0.000 0.801 53 G HN 0.060 nan 8.290 nan 0.000 0.536 54 R N 0.779 121.315 120.500 0.060 0.000 2.543 54 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 54 R C 0.732 177.058 176.300 0.045 0.000 1.074 54 R CA 0.339 56.441 56.100 0.004 0.000 1.076 54 R CB -0.314 29.933 30.300 -0.088 0.000 0.993 54 R HN 0.246 nan 8.270 nan 0.000 0.459 55 T N 0.938 115.479 114.554 -0.023 0.000 2.788 55 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 55 T C 1.801 176.527 174.700 0.044 0.000 0.984 55 T CA -0.444 61.658 62.100 0.004 0.000 0.972 55 T CB 0.425 nan 68.868 nan 0.000 1.039 55 T HN 0.446 nan 8.240 nan 0.000 0.530 56 L N 1.029 122.271 121.223 0.033 0.000 2.093 56 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 56 L C 3.148 180.021 176.870 0.004 0.000 1.085 56 L CA 1.531 56.389 54.840 0.031 0.000 0.755 56 L CB -0.478 41.556 42.059 -0.041 0.000 0.904 56 L HN 0.864 nan 8.230 nan 0.000 0.435 57 S N 0.264 115.949 115.700 -0.024 0.000 2.374 57 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 57 S C 1.618 176.187 174.600 -0.051 0.000 1.037 57 S CA 1.914 60.093 58.200 -0.033 0.000 1.024 57 S CB -0.336 62.842 63.200 -0.037 0.000 0.861 57 S HN 0.414 nan 8.310 nan 0.000 0.456 58 D N 0.047 120.380 120.400 -0.112 0.000 2.218 58 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 58 D C 0.855 176.988 176.300 -0.278 0.000 0.976 58 D CA 1.108 54.969 54.000 -0.231 0.000 0.853 58 D CB -0.360 40.219 40.800 -0.369 0.000 0.939 58 D HN 0.683 nan 8.370 nan 0.000 0.481 59 Y N 0.357 120.653 120.300 -0.007 0.000 2.571 59 Y HA 0.147 4.697 4.550 0.000 0.000 0.275 59 Y C 0.456 176.375 175.900 0.032 0.000 1.179 59 Y CA -0.597 57.519 58.100 0.026 0.000 1.242 59 Y CB -0.157 38.305 38.460 0.004 0.000 1.126 59 Y HN -0.181 nan 8.280 nan 0.000 0.524 60 N N 1.499 120.260 118.700 0.103 0.000 2.701 60 N HA -0.237 4.503 4.740 -0.000 0.000 0.252 60 N C -0.620 174.926 175.510 0.060 0.000 1.002 60 N CA 0.873 53.972 53.050 0.082 0.000 0.758 60 N CB -1.031 37.523 38.487 0.112 0.000 0.937 60 N HN 0.441 nan 8.380 nan 0.000 0.538 61 I N 0.861 121.374 120.570 -0.094 0.000 2.352 61 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 61 I C 1.118 177.142 176.117 -0.154 0.000 1.036 61 I CA 0.034 61.133 61.300 -0.335 0.000 1.336 61 I CB 1.060 38.687 38.000 -0.623 0.000 1.407 61 I HN 0.230 nan 8.210 nan 0.000 0.497 62 Q N 4.531 124.285 119.800 -0.076 0.000 2.576 62 Q HA 0.711 5.051 4.340 -0.000 0.000 0.249 62 Q C 0.218 176.196 176.000 -0.037 0.000 1.041 62 Q CA -0.562 55.222 55.803 -0.031 0.000 0.928 62 Q CB 0.298 nan 28.738 nan 0.000 1.302 62 Q HN 0.670 nan 8.270 nan 0.000 0.504 63 K N 0.357 120.742 120.400 -0.025 0.000 2.527 63 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 63 K C 0.633 177.233 176.600 -0.001 0.000 0.981 63 K CA 0.853 57.119 56.287 -0.035 0.000 1.009 63 K CB -0.354 nan 32.500 nan 0.000 0.895 63 K HN 1.200 nan 8.250 nan 0.000 0.493 64 E N -0.218 119.957 120.200 -0.042 0.000 3.799 64 E HA -0.143 4.207 4.350 -0.000 0.000 0.320 64 E C 0.180 176.907 176.600 0.211 0.000 0.760 64 E CA 1.327 57.779 56.400 0.087 0.000 1.153 64 E CB -2.064 27.749 29.700 0.188 0.000 1.589 64 E HN 0.774 nan 8.360 nan 0.000 0.448 65 S N -0.115 115.645 115.700 0.100 0.000 2.569 65 S HA 0.261 4.731 4.470 -0.000 0.000 0.274 65 S C 0.293 175.035 174.600 0.237 0.000 1.353 65 S CA 0.648 58.954 58.200 0.176 0.000 1.023 65 S CB 0.928 64.132 63.200 0.007 0.000 0.876 65 S HN 0.216 nan 8.310 nan 0.000 0.540 66 T N 3.015 117.752 114.554 0.304 0.000 2.809 66 T HA 0.502 4.852 4.350 -0.000 0.000 0.284 66 T C -0.321 174.475 174.700 0.160 0.000 0.992 66 T CA -0.512 61.707 62.100 0.198 0.000 0.957 66 T CB 0.396 69.317 68.868 0.088 0.000 0.942 66 T HN 0.327 nan 8.240 nan 0.000 0.439 67 L N 2.646 123.887 121.223 0.030 0.000 2.358 67 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 67 L C -0.242 176.527 176.870 -0.169 0.000 1.032 67 L CA -1.131 53.733 54.840 0.041 0.000 0.805 67 L CB 0.977 43.038 42.059 0.002 0.000 1.253 67 L HN 0.655 nan 8.230 nan 0.000 0.452 68 H N 0.866 119.995 119.070 0.098 0.000 2.466 68 H HA 0.446 5.002 4.556 -0.000 0.000 0.338 68 H C -0.890 174.458 175.328 0.033 0.000 1.091 68 H CA -0.578 55.504 56.048 0.056 0.000 1.207 68 H CB 2.055 31.840 29.762 0.039 0.000 1.466 68 H HN 0.240 nan 8.280 nan 0.000 0.493 69 L N 4.478 125.781 121.223 0.134 0.000 2.272 69 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 69 L C -1.228 175.686 176.870 0.075 0.000 1.032 69 L CA -0.381 54.505 54.840 0.078 0.000 0.810 69 L CB 0.844 42.933 42.059 0.050 0.000 1.205 69 L HN 0.480 nan 8.230 nan 0.000 0.422 70 V N 6.026 125.971 119.914 0.052 0.000 2.789 70 V HA 0.447 4.567 4.120 -0.000 0.000 0.311 70 V C -0.166 175.942 176.094 0.023 0.000 1.073 70 V CA -0.815 61.506 62.300 0.035 0.000 0.921 70 V CB 2.403 34.242 31.823 0.028 0.000 1.009 70 V HN 0.684 nan 8.190 nan 0.000 0.426 71 L N 4.854 126.088 121.223 0.018 0.000 2.416 71 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 71 L C 0.403 177.279 176.870 0.011 0.000 1.161 71 L CA 0.227 55.075 54.840 0.013 0.000 0.845 71 L CB 0.355 42.421 42.059 0.011 0.000 1.119 71 L HN 0.546 nan 8.230 nan 0.000 0.464 72 R N 3.720 124.225 120.500 0.010 0.000 2.393 72 R HA 0.602 4.942 4.340 -0.000 0.000 0.315 72 R C -1.058 175.247 176.300 0.007 0.000 0.952 72 R CA -0.562 55.543 56.100 0.008 0.000 0.842 72 R CB 0.927 31.233 30.300 0.009 0.000 1.163 72 R HN 0.559 nan 8.270 nan 0.000 0.450 73 L N 2.970 124.196 121.223 0.006 0.000 2.365 73 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 73 L C 0.503 177.377 176.870 0.005 0.000 1.033 73 L CA -1.374 53.469 54.840 0.005 0.000 0.802 73 L CB 0.961 43.023 42.059 0.004 0.000 1.267 73 L HN 0.465 nan 8.230 nan 0.000 0.457 74 R N 0.734 121.237 120.500 0.005 0.000 2.522 74 R HA 0.204 4.544 4.340 -0.000 0.000 0.284 74 R C 0.250 176.552 176.300 0.004 0.000 1.032 74 R CA 0.306 56.409 56.100 0.005 0.000 1.049 74 R CB 0.427 30.730 30.300 0.004 0.000 0.956 74 R HN 0.906 nan 8.270 nan 0.000 0.422 75 G N 1.567 110.370 108.800 0.005 0.000 3.267 75 G HA2 0.335 4.295 3.960 -0.000 0.000 0.200 75 G HA3 0.335 4.295 3.960 -0.000 0.000 0.200 75 G C 0.193 175.095 174.900 0.004 0.000 1.603 75 G CA 0.154 45.257 45.100 0.004 0.000 0.753 75 G HN 0.640 nan 8.290 nan 0.000 0.755 76 G N 0.000 108.803 108.800 0.005 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 45.103 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925