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 3afp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TSSGAAVVNF TVASTPRIXX XQSGEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVTG RLKQRSXETR EGEKRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 G N 0.905 109.703 108.800 -0.002 0.000 2.221 3 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.265 3 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.265 3 G C -0.382 174.517 174.900 -0.001 0.000 1.041 3 G CA 0.492 45.591 45.100 -0.002 0.000 0.807 3 G HN 0.612 nan 8.290 nan 0.000 0.502 4 D N 0.197 120.597 120.400 -0.000 0.000 2.344 4 D HA 0.387 5.023 4.640 -0.007 0.000 0.244 4 D C 0.601 176.902 176.300 0.003 0.000 1.134 4 D CA 0.516 54.517 54.000 0.001 0.000 0.930 4 D CB 0.801 41.602 40.800 0.002 0.000 1.175 4 D HN 0.070 nan 8.370 nan 0.000 0.437 5 T N 1.110 115.666 114.554 0.003 0.000 2.738 5 T HA 0.334 4.680 4.350 -0.007 0.000 0.298 5 T C 0.499 175.203 174.700 0.006 0.000 0.962 5 T CA -0.656 61.447 62.100 0.004 0.000 0.972 5 T CB 0.521 69.391 68.868 0.004 0.000 0.928 5 T HN 0.345 nan 8.240 nan 0.000 0.474 6 T N 1.688 116.246 114.554 0.007 0.000 2.927 6 T HA 0.821 5.166 4.350 -0.007 0.000 0.281 6 T C -0.184 174.521 174.700 0.009 0.000 0.998 6 T CA -0.924 61.181 62.100 0.009 0.000 1.019 6 T CB 1.327 70.200 68.868 0.009 0.000 1.061 6 T HN 0.613 nan 8.240 nan 0.000 0.518 7 I N -0.306 120.271 120.570 0.012 0.000 2.908 7 I HA 0.489 4.655 4.170 -0.007 0.000 0.300 7 I C -1.572 174.553 176.117 0.014 0.000 1.385 7 I CA -0.608 60.698 61.300 0.011 0.000 1.004 7 I CB 2.388 40.394 38.000 0.010 0.000 1.309 7 I HN 0.767 nan 8.210 nan 0.000 0.449 8 T N 7.340 121.901 114.554 0.011 0.000 2.792 8 T HA 0.568 4.913 4.350 -0.007 0.000 0.280 8 T C -0.784 173.923 174.700 0.011 0.000 0.990 8 T CA -0.288 61.820 62.100 0.013 0.000 0.960 8 T CB 1.211 70.083 68.868 0.007 0.000 0.939 8 T HN 0.453 nan 8.240 nan 0.000 0.439 9 I N 3.418 123.998 120.570 0.018 0.000 2.498 9 I HA 0.645 4.810 4.170 -0.007 0.000 0.290 9 I C -1.299 174.826 176.117 0.013 0.000 1.032 9 I CA -0.910 60.398 61.300 0.013 0.000 1.073 9 I CB 1.298 39.308 38.000 0.016 0.000 1.251 9 I HN 0.323 nan 8.210 nan 0.000 0.426 10 V N 7.082 126.995 119.914 -0.001 0.000 2.435 10 V HA 0.967 5.082 4.120 -0.007 0.000 0.290 10 V C 0.427 176.514 176.094 -0.012 0.000 1.030 10 V CA 0.044 62.341 62.300 -0.006 0.000 0.881 10 V CB 0.920 32.734 31.823 -0.015 0.000 0.983 10 V HN 1.014 nan 8.190 nan 0.000 0.445 11 G N 4.100 112.896 108.800 -0.005 0.000 2.341 11 G HA2 0.353 4.308 3.960 -0.007 0.000 0.299 11 G HA3 0.353 4.308 3.960 -0.007 0.000 0.299 11 G C -1.831 173.069 174.900 -0.001 0.000 1.274 11 G CA -0.885 44.205 45.100 -0.017 0.000 0.853 11 G HN 0.592 nan 8.290 nan 0.000 0.493 12 N N -0.313 118.382 118.700 -0.009 0.000 2.321 12 N HA 0.580 5.316 4.740 -0.007 0.000 0.299 12 N C -0.214 175.314 175.510 0.030 0.000 1.048 12 N CA -0.704 52.351 53.050 0.008 0.000 0.836 12 N CB 2.276 40.770 38.487 0.011 0.000 1.269 12 N HN 0.453 nan 8.380 nan 0.000 0.486 13 L N 1.314 122.553 121.223 0.026 0.000 2.513 13 L HA 0.059 4.394 4.340 -0.007 0.000 0.272 13 L C 1.677 178.593 176.870 0.078 0.000 1.187 13 L CA 0.027 54.903 54.840 0.060 0.000 0.895 13 L CB 0.144 42.194 42.059 -0.016 0.000 1.147 13 L HN 0.829 nan 8.230 nan 0.000 0.483 14 T N -0.587 114.044 114.554 0.129 0.000 3.072 14 T HA 0.276 4.622 4.350 -0.007 0.000 0.266 14 T C 0.537 175.292 174.700 0.091 0.000 1.127 14 T CA 0.482 62.664 62.100 0.136 0.000 1.107 14 T CB 0.167 69.157 68.868 0.203 0.000 0.910 14 T HN 0.710 nan 8.240 nan 0.000 0.513 15 A N 0.370 123.236 122.820 0.077 0.000 2.601 15 A HA 0.540 4.856 4.320 -0.007 0.000 0.291 15 A C -1.652 175.953 177.584 0.036 0.000 1.075 15 A CA -1.015 51.053 52.037 0.051 0.000 0.671 15 A CB 0.494 19.525 19.000 0.052 0.000 1.277 15 A HN 0.142 nan 8.150 nan 0.000 0.417 16 D N 1.837 122.247 120.400 0.016 0.000 2.525 16 D HA 0.314 4.949 4.640 -0.007 0.000 0.235 16 D C -2.239 174.067 176.300 0.009 0.000 1.137 16 D CA 0.263 54.262 54.000 -0.002 0.000 0.868 16 D CB 0.119 40.916 40.800 -0.004 0.000 1.180 16 D HN 0.185 nan 8.370 nan 0.000 0.465 17 P HA 0.006 nan 4.420 nan 0.000 0.264 17 P C -0.616 176.692 177.300 0.013 0.000 1.193 17 P CA 0.229 63.339 63.100 0.016 0.000 0.763 17 P CB 0.372 32.032 31.700 -0.067 0.000 0.810 18 E N 2.319 122.536 120.200 0.028 0.000 2.089 18 E HA 0.278 4.623 4.350 -0.007 0.000 0.284 18 E C -0.469 176.085 176.600 -0.078 0.000 1.023 18 E CA -0.771 55.616 56.400 -0.021 0.000 0.819 18 E CB 0.493 30.181 29.700 -0.020 0.000 1.076 18 E HN 0.272 nan 8.360 nan 0.000 0.396 19 L N 3.931 125.092 121.223 -0.103 0.000 2.289 19 L HA 0.434 4.770 4.340 -0.007 0.000 0.285 19 L C -0.761 175.958 176.870 -0.253 0.000 1.049 19 L CA 0.044 54.759 54.840 -0.208 0.000 0.804 19 L CB 0.499 42.452 42.059 -0.177 0.000 1.195 19 L HN 0.463 nan 8.230 nan 0.000 0.428 20 R N 4.038 124.284 120.500 -0.425 0.000 2.707 20 R HA 0.566 4.901 4.340 -0.007 0.000 0.272 20 R C -1.684 174.276 176.300 -0.568 0.000 1.011 20 R CA -0.628 55.269 56.100 -0.338 0.000 0.893 20 R CB 1.704 31.898 30.300 -0.177 0.000 1.233 20 R HN 0.429 nan 8.270 nan 0.000 0.464 21 F N 0.509 120.443 119.950 -0.027 0.000 2.482 21 F HA 0.335 4.858 4.527 -0.006 0.000 0.331 21 F C 1.126 176.940 175.800 0.023 0.000 1.115 21 F CA -0.633 57.369 58.000 0.003 0.000 0.955 21 F CB 2.099 41.109 39.000 0.015 0.000 1.136 21 F HN 0.517 nan 8.300 nan 0.000 0.452 22 T N -1.478 113.202 114.554 0.211 0.000 2.732 22 T HA 0.115 4.460 4.350 -0.007 0.000 0.287 22 T C 1.275 176.074 174.700 0.165 0.000 0.993 22 T CA -0.429 61.781 62.100 0.183 0.000 0.966 22 T CB 0.855 69.865 68.868 0.237 0.000 1.047 22 T HN 0.510 nan 8.240 nan 0.000 0.527 23 S N 0.711 116.485 115.700 0.124 0.000 2.400 23 S HA -0.127 4.339 4.470 -0.007 0.000 0.232 23 S C 2.291 176.943 174.600 0.087 0.000 1.025 23 S CA 1.461 59.715 58.200 0.090 0.000 0.993 23 S CB -0.748 62.493 63.200 0.069 0.000 0.808 23 S HN 0.937 nan 8.310 nan 0.000 0.478 24 S N 0.178 115.941 115.700 0.105 0.000 2.522 24 S HA 0.292 4.758 4.470 -0.007 0.000 0.227 24 S C 1.580 176.241 174.600 0.102 0.000 0.986 24 S CA 0.865 59.119 58.200 0.089 0.000 0.929 24 S CB -0.092 63.160 63.200 0.088 0.000 0.769 24 S HN 0.776 nan 8.310 nan 0.000 0.529 25 G N 0.668 109.553 108.800 0.141 0.000 2.195 25 G HA2 -0.078 3.877 3.960 -0.007 0.000 0.224 25 G HA3 -0.078 3.877 3.960 -0.007 0.000 0.224 25 G C 0.252 175.325 174.900 0.287 0.000 0.990 25 G CA -0.161 45.034 45.100 0.159 0.000 0.639 25 G HN 1.317 nan 8.290 nan 0.000 0.514 26 A N 0.583 123.568 122.820 0.274 0.000 2.524 26 A HA 0.715 5.030 4.320 -0.007 0.000 0.250 26 A C 1.034 178.798 177.584 0.300 0.000 1.078 26 A CA 1.177 53.401 52.037 0.311 0.000 0.761 26 A CB 0.242 19.448 19.000 0.345 0.000 1.012 26 A HN 2.109 nan 8.150 nan 0.000 0.500 27 A N 2.237 125.183 122.820 0.210 0.000 2.425 27 A HA 0.516 4.832 4.320 -0.007 0.000 0.249 27 A C 0.039 177.476 177.584 -0.246 0.000 1.084 27 A CA -0.039 51.885 52.037 -0.189 0.000 0.781 27 A CB 0.406 19.302 19.000 -0.173 0.000 1.019 27 A HN 1.929 nan 8.150 nan 0.000 0.490 28 V N 3.852 123.452 119.914 -0.523 0.000 2.686 28 V HA 0.618 4.733 4.120 -0.007 0.000 0.306 28 V C -1.037 174.730 176.094 -0.544 0.000 1.065 28 V CA -0.388 61.441 62.300 -0.784 0.000 0.894 28 V CB 1.931 33.057 31.823 -1.163 0.000 1.004 28 V HN 0.770 nan 8.190 nan 0.000 0.424 29 V N 6.292 125.943 119.914 -0.438 0.000 2.604 29 V HA 0.612 4.727 4.120 -0.007 0.000 0.305 29 V C -0.422 175.575 176.094 -0.161 0.000 1.043 29 V CA -0.676 61.496 62.300 -0.213 0.000 0.888 29 V CB 2.299 34.083 31.823 -0.065 0.000 0.995 29 V HN 1.021 nan 8.190 nan 0.000 0.429 30 N N 3.801 122.442 118.700 -0.098 0.000 2.272 30 N HA 0.883 5.618 4.740 -0.007 0.000 0.305 30 N C -1.151 174.372 175.510 0.022 0.000 1.103 30 N CA -0.520 52.435 53.050 -0.158 0.000 0.791 30 N CB 2.279 40.665 38.487 -0.168 0.000 1.356 30 N HN 0.628 nan 8.380 nan 0.000 0.486 31 F N -2.421 117.498 119.950 -0.052 0.000 2.741 31 F HA 0.668 5.193 4.527 -0.003 0.000 0.313 31 F C -1.193 174.610 175.800 0.005 0.000 1.153 31 F CA -0.927 57.058 58.000 -0.024 0.000 0.931 31 F CB 1.163 40.148 39.000 -0.025 0.000 1.335 31 F HN 0.124 nan 8.300 nan 0.000 0.460 32 T N 1.768 116.460 114.554 0.229 0.000 2.807 32 T HA 0.599 4.945 4.350 -0.007 0.000 0.279 32 T C -1.011 173.842 174.700 0.254 0.000 0.993 32 T CA -0.624 61.576 62.100 0.167 0.000 0.970 32 T CB 1.732 70.705 68.868 0.175 0.000 0.950 32 T HN 0.588 nan 8.240 nan 0.000 0.441 33 V N 3.022 123.051 119.914 0.193 0.000 2.383 33 V HA 0.605 4.721 4.120 -0.007 0.000 0.275 33 V C 0.430 176.513 176.094 -0.018 0.000 1.036 33 V CA -0.842 61.535 62.300 0.129 0.000 0.889 33 V CB 0.975 32.876 31.823 0.131 0.000 0.985 33 V HN 1.059 nan 8.190 nan 0.000 0.459 34 A N 4.065 126.813 122.820 -0.120 0.000 2.260 34 A HA 0.608 4.924 4.320 -0.007 0.000 0.312 34 A C 0.271 177.670 177.584 -0.310 0.000 1.321 34 A CA -0.173 51.576 52.037 -0.481 0.000 0.928 34 A CB 0.642 19.348 19.000 -0.490 0.000 1.158 34 A HN 0.729 nan 8.150 nan 0.000 0.542 35 S N 2.458 117.972 115.700 -0.310 0.000 2.438 35 S HA 0.565 5.031 4.470 -0.007 0.000 0.316 35 S C 0.136 174.635 174.600 -0.169 0.000 1.084 35 S CA -0.117 57.982 58.200 -0.169 0.000 1.107 35 S CB 0.235 63.373 63.200 -0.105 0.000 0.981 35 S HN 1.034 nan 8.310 nan 0.000 0.466 36 T N 3.974 118.462 114.554 -0.110 0.000 2.821 36 T HA 0.599 4.945 4.350 -0.007 0.000 0.307 36 T C -2.490 172.188 174.700 -0.037 0.000 1.034 36 T CA -1.664 60.389 62.100 -0.078 0.000 0.953 36 T CB 0.829 69.661 68.868 -0.060 0.000 0.968 36 T HN 0.459 nan 8.240 nan 0.000 0.462 37 P HA 0.352 nan 4.420 nan 0.000 0.274 37 P C -0.570 176.727 177.300 -0.005 0.000 1.237 37 P CA -0.744 62.347 63.100 -0.015 0.000 0.793 37 P CB 0.744 32.437 31.700 -0.013 0.000 0.977 38 R N 0.957 121.457 120.500 0.001 0.000 2.215 38 R HA 0.725 5.060 4.340 -0.007 0.000 0.336 38 R C 0.359 176.662 176.300 0.004 0.000 0.996 38 R CA -0.291 55.812 56.100 0.005 0.000 0.847 38 R CB 0.105 30.412 30.300 0.011 0.000 1.127 38 R HN 0.558 nan 8.270 nan 0.000 0.465 44 S N 1.197 116.899 115.700 0.004 0.000 2.511 44 S HA 0.707 5.173 4.470 -0.007 0.000 0.233 44 S C 0.177 174.780 174.600 0.004 0.000 1.104 44 S CA -0.359 57.844 58.200 0.004 0.000 1.129 44 S CB 1.259 64.462 63.200 0.005 0.000 1.159 44 S HN 0.765 nan 8.310 nan 0.000 0.451 45 G N 1.786 110.589 108.800 0.004 0.000 3.199 45 G HA2 0.242 4.198 3.960 -0.007 0.000 0.184 45 G HA3 0.242 4.198 3.960 -0.007 0.000 0.184 45 G C -0.279 174.624 174.900 0.005 0.000 1.974 45 G CA -0.525 44.578 45.100 0.004 0.000 0.885 45 G HN 0.644 nan 8.290 nan 0.000 0.575 46 E N -0.014 120.190 120.200 0.005 0.000 1.979 46 E HA 0.402 4.747 4.350 -0.007 0.000 0.285 46 E C -0.643 175.962 176.600 0.008 0.000 1.188 46 E CA -0.181 56.223 56.400 0.007 0.000 1.214 46 E CB -0.547 29.157 29.700 0.007 0.000 1.210 46 E HN 0.608 nan 8.360 nan 0.000 0.477 47 W N 0.772 122.076 121.300 0.008 0.000 0.580 47 W HA 0.470 5.125 4.660 -0.007 0.000 0.322 47 W C -0.421 176.102 176.519 0.006 0.000 0.876 47 W CA -0.417 56.933 57.345 0.007 0.000 1.041 47 W CB -0.614 28.850 29.460 0.007 0.000 1.040 47 W HN 0.395 nan 8.180 nan 0.000 0.515 48 K N 1.115 121.519 120.400 0.006 0.000 2.578 48 K HA 0.536 4.852 4.320 -0.007 0.000 0.263 48 K C -0.764 175.840 176.600 0.006 0.000 0.973 48 K CA -0.227 56.064 56.287 0.006 0.000 0.909 48 K CB 0.209 32.712 32.500 0.006 0.000 1.326 48 K HN 0.361 nan 8.250 nan 0.000 0.440 49 D N 1.879 122.283 120.400 0.006 0.000 2.520 49 D HA 0.250 4.885 4.640 -0.007 0.000 0.243 49 D C 1.069 177.373 176.300 0.007 0.000 1.160 49 D CA 1.542 55.545 54.000 0.005 0.000 0.877 49 D CB 0.962 41.765 40.800 0.005 0.000 1.150 49 D HN 0.778 nan 8.370 nan 0.000 0.494 50 G N 1.975 110.777 108.800 0.003 0.000 2.588 50 G HA2 0.161 4.116 3.960 -0.007 0.000 0.281 50 G HA3 0.161 4.116 3.960 -0.007 0.000 0.281 50 G C -0.039 174.867 174.900 0.010 0.000 1.236 50 G CA -0.634 44.470 45.100 0.006 0.000 0.969 50 G HN 0.398 nan 8.290 nan 0.000 0.504 51 E N -0.185 120.026 120.200 0.018 0.000 2.376 51 E HA 0.348 4.694 4.350 -0.007 0.000 0.266 51 E C 0.600 177.210 176.600 0.017 0.000 1.009 51 E CA -0.191 56.230 56.400 0.035 0.000 0.902 51 E CB 0.869 30.597 29.700 0.047 0.000 0.972 51 E HN 0.542 nan 8.360 nan 0.000 0.439 52 A N 3.523 126.353 122.820 0.018 0.000 2.407 52 A HA 0.239 4.554 4.320 -0.007 0.000 0.248 52 A C -0.536 176.982 177.584 -0.110 0.000 1.082 52 A CA -0.368 51.596 52.037 -0.122 0.000 0.785 52 A CB 0.357 19.177 19.000 -0.299 0.000 1.020 52 A HN 0.491 nan 8.150 nan 0.000 0.489 53 L N 1.737 122.835 121.223 -0.209 0.000 2.307 53 L HA 0.720 5.056 4.340 -0.007 0.000 0.284 53 L C -1.442 175.266 176.870 -0.271 0.000 1.023 53 L CA -0.119 54.659 54.840 -0.103 0.000 0.810 53 L CB 0.706 42.734 42.059 -0.052 0.000 1.231 53 L HN 0.496 nan 8.230 nan 0.000 0.423 54 F N 6.092 126.049 119.950 0.010 0.000 2.375 54 F HA 0.538 5.064 4.527 -0.002 0.000 0.361 54 F C -0.466 175.334 175.800 0.000 0.000 1.117 54 F CA -0.431 57.576 58.000 0.010 0.000 1.037 54 F CB 1.187 40.192 39.000 0.007 0.000 1.192 54 F HN 0.216 nan 8.300 nan 0.000 0.452 55 L N 3.812 125.105 121.223 0.116 0.000 2.333 55 L HA 0.545 4.881 4.340 -0.007 0.000 0.280 55 L C -0.042 176.838 176.870 0.016 0.000 1.004 55 L CA -1.055 53.818 54.840 0.056 0.000 0.820 55 L CB 2.042 44.112 42.059 0.018 0.000 1.247 55 L HN 0.503 nan 8.230 nan 0.000 0.416 56 R N 2.023 122.510 120.500 -0.022 0.000 2.438 56 R HA 0.403 4.738 4.340 -0.007 0.000 0.287 56 R C -1.220 174.945 176.300 -0.225 0.000 1.077 56 R CA 0.084 56.118 56.100 -0.109 0.000 1.034 56 R CB 0.595 30.847 30.300 -0.080 0.000 0.993 56 R HN 0.634 nan 8.270 nan 0.000 0.459 57 C N 4.002 123.006 119.300 -0.493 0.000 2.561 57 C HA 0.597 5.053 4.460 -0.007 0.000 0.319 57 C C -1.062 173.526 174.990 -0.670 0.000 1.198 57 C CA -0.990 57.642 59.018 -0.643 0.000 1.665 57 C CB 1.685 28.793 27.740 -1.053 0.000 2.258 57 C HN 0.866 nan 8.230 nan 0.000 0.493 58 N N 2.038 120.529 118.700 -0.348 0.000 2.284 58 N HA 0.724 5.460 4.740 -0.007 0.000 0.300 58 N C -1.217 174.238 175.510 -0.092 0.000 1.047 58 N CA -0.275 52.636 53.050 -0.232 0.000 0.821 58 N CB 2.354 40.802 38.487 -0.065 0.000 1.337 58 N HN 0.733 nan 8.380 nan 0.000 0.482 59 I N 0.516 121.001 120.570 -0.143 0.000 2.894 59 I HA 0.537 4.702 4.170 -0.007 0.000 0.302 59 I C -1.612 174.407 176.117 -0.164 0.000 1.188 59 I CA -0.748 60.571 61.300 0.031 0.000 1.014 59 I CB 1.966 40.056 38.000 0.150 0.000 1.242 59 I HN 0.438 nan 8.210 nan 0.000 0.430 60 W N 6.032 127.342 121.300 0.017 0.000 2.882 60 W HA 0.738 5.393 4.660 -0.010 0.000 0.345 60 W C 0.242 176.767 176.519 0.010 0.000 1.125 60 W CA 0.047 57.394 57.345 0.002 0.000 1.167 60 W CB 1.237 30.699 29.460 0.003 0.000 1.431 60 W HN 0.599 nan 8.180 nan 0.000 0.543 61 R N -0.061 120.602 120.500 0.271 0.000 3.964 61 R HA -0.270 4.066 4.340 -0.007 0.000 0.391 61 R C 1.274 177.648 176.300 0.123 0.000 0.241 61 R CA 1.334 57.549 56.100 0.191 0.000 1.259 61 R CB -1.051 29.362 30.300 0.187 0.000 1.039 61 R HN 0.496 nan 8.270 nan 0.000 0.544 62 E N 0.614 120.879 120.200 0.109 0.000 2.077 62 E HA -0.154 4.192 4.350 -0.007 0.000 0.193 62 E C 2.085 178.724 176.600 0.065 0.000 0.989 62 E CA 1.857 58.306 56.400 0.081 0.000 0.800 62 E CB -0.441 29.300 29.700 0.068 0.000 0.746 62 E HN 0.570 nan 8.360 nan 0.000 0.452 63 A N 1.694 124.558 122.820 0.074 0.000 1.908 63 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 63 A C 2.459 180.073 177.584 0.049 0.000 1.181 63 A CA 2.305 54.379 52.037 0.063 0.000 0.627 63 A CB -0.666 18.384 19.000 0.083 0.000 0.818 63 A HN 0.281 nan 8.150 nan 0.000 0.445 64 A N -0.059 122.791 122.820 0.049 0.000 1.877 64 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 64 A C 1.913 179.481 177.584 -0.027 0.000 1.186 64 A CA 1.724 53.758 52.037 -0.005 0.000 0.620 64 A CB -0.595 18.360 19.000 -0.076 0.000 0.822 64 A HN 0.655 nan 8.150 nan 0.000 0.443 65 E N 0.015 120.213 120.200 -0.004 0.000 2.077 65 E HA -0.195 4.151 4.350 -0.007 0.000 0.193 65 E C 1.863 178.467 176.600 0.008 0.000 0.989 65 E CA 1.293 57.699 56.400 0.010 0.000 0.800 65 E CB -0.364 29.375 29.700 0.064 0.000 0.746 65 E HN 0.752 nan 8.360 nan 0.000 0.452 66 N N 0.379 119.087 118.700 0.013 0.000 2.094 66 N HA -0.176 4.559 4.740 -0.007 0.000 0.191 66 N C 1.873 177.369 175.510 -0.023 0.000 1.023 66 N CA 1.130 54.181 53.050 0.002 0.000 0.857 66 N CB -0.007 38.485 38.487 0.008 0.000 1.013 66 N HN -0.048 nan 8.380 nan 0.000 0.426 67 V N 1.177 121.069 119.914 -0.037 0.000 2.358 67 V HA -0.170 3.945 4.120 -0.007 0.000 0.246 67 V C 2.327 178.368 176.094 -0.089 0.000 1.047 67 V CA 1.802 64.049 62.300 -0.087 0.000 1.035 67 V CB -0.742 31.014 31.823 -0.112 0.000 0.658 67 V HN 0.351 nan 8.190 nan 0.000 0.452 68 A N -0.718 122.065 122.820 -0.061 0.000 1.933 68 A HA -0.232 4.084 4.320 -0.007 0.000 0.218 68 A C 2.169 179.734 177.584 -0.032 0.000 1.175 68 A CA 1.765 53.771 52.037 -0.051 0.000 0.628 68 A CB -0.419 18.552 19.000 -0.049 0.000 0.814 68 A HN 0.611 nan 8.150 nan 0.000 0.444 69 E N -0.393 119.795 120.200 -0.020 0.000 2.208 69 E HA -0.069 4.277 4.350 -0.007 0.000 0.193 69 E C 1.821 178.408 176.600 -0.022 0.000 0.988 69 E CA 1.252 57.645 56.400 -0.011 0.000 0.828 69 E CB 0.024 29.724 29.700 0.001 0.000 0.763 69 E HN 0.633 nan 8.360 nan 0.000 0.478 70 S N -0.120 115.557 115.700 -0.038 0.000 2.527 70 S HA 0.172 4.638 4.470 -0.007 0.000 0.227 70 S C 0.753 175.318 174.600 -0.058 0.000 1.059 70 S CA -0.032 58.143 58.200 -0.043 0.000 0.919 70 S CB 0.597 63.771 63.200 -0.044 0.000 0.805 70 S HN 0.014 nan 8.310 nan 0.000 0.500 71 L N 2.120 123.291 121.223 -0.086 0.000 2.334 71 L HA 0.628 4.964 4.340 -0.007 0.000 0.272 71 L C 0.201 177.020 176.870 -0.087 0.000 1.020 71 L CA -0.564 54.214 54.840 -0.105 0.000 0.812 71 L CB 1.905 43.855 42.059 -0.182 0.000 1.264 71 L HN 0.168 nan 8.230 nan 0.000 0.439 72 T N -2.012 112.500 114.554 -0.070 0.000 2.804 72 T HA 0.393 4.739 4.350 -0.007 0.000 0.290 72 T C -0.338 174.339 174.700 -0.038 0.000 1.099 72 T CA -1.031 61.041 62.100 -0.046 0.000 1.011 72 T CB 1.540 70.392 68.868 -0.028 0.000 1.291 72 T HN 0.591 nan 8.240 nan 0.000 0.523 73 R N -0.132 120.358 120.500 -0.017 0.000 2.537 73 R HA 0.344 4.680 4.340 -0.007 0.000 0.281 73 R C 1.432 177.732 176.300 -0.000 0.000 0.988 73 R CA 1.748 57.848 56.100 -0.000 0.000 1.077 73 R CB -0.790 29.516 30.300 0.009 0.000 0.932 73 R HN 1.383 nan 8.270 nan 0.000 0.409 74 G N 1.992 110.797 108.800 0.008 0.000 2.199 74 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.254 74 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.254 74 G C 0.135 175.037 174.900 0.004 0.000 0.982 74 G CA 0.063 45.169 45.100 0.010 0.000 0.632 74 G HN 0.982 nan 8.290 nan 0.000 0.529 75 A N 0.418 123.230 122.820 -0.013 0.000 2.520 75 A HA 0.585 4.901 4.320 -0.007 0.000 0.245 75 A C 0.801 178.378 177.584 -0.011 0.000 1.072 75 A CA 0.636 52.662 52.037 -0.019 0.000 0.761 75 A CB 0.155 19.124 19.000 -0.051 0.000 1.004 75 A HN 0.686 nan 8.150 nan 0.000 0.499 76 R N 1.658 122.166 120.500 0.013 0.000 2.347 76 R HA 0.416 4.752 4.340 -0.007 0.000 0.304 76 R C -0.408 175.884 176.300 -0.013 0.000 1.072 76 R CA 0.059 56.171 56.100 0.020 0.000 0.980 76 R CB 0.251 30.588 30.300 0.062 0.000 0.986 76 R HN 0.755 nan 8.270 nan 0.000 0.448 77 V N 2.295 122.198 119.914 -0.019 0.000 3.040 77 V HA 0.624 4.740 4.120 -0.007 0.000 0.312 77 V C -0.418 175.669 176.094 -0.011 0.000 1.115 77 V CA -1.083 61.199 62.300 -0.030 0.000 0.998 77 V CB 2.180 33.966 31.823 -0.061 0.000 1.042 77 V HN 0.629 nan 8.190 nan 0.000 0.433 78 I N 2.322 122.886 120.570 -0.010 0.000 2.406 78 I HA 0.679 4.845 4.170 -0.007 0.000 0.290 78 I C -0.948 175.182 176.117 0.022 0.000 0.999 78 I CA -0.899 60.402 61.300 0.001 0.000 1.124 78 I CB 1.982 39.976 38.000 -0.009 0.000 1.289 78 I HN 0.441 nan 8.210 nan 0.000 0.441 79 V N 4.212 124.152 119.914 0.042 0.000 2.531 79 V HA 0.493 4.609 4.120 -0.007 0.000 0.301 79 V C 0.028 176.154 176.094 0.053 0.000 1.034 79 V CA -0.527 61.816 62.300 0.072 0.000 0.865 79 V CB 2.160 34.060 31.823 0.128 0.000 0.995 79 V HN 0.865 nan 8.190 nan 0.000 0.424 80 T N 1.120 115.705 114.554 0.051 0.000 2.888 80 T HA 0.962 5.308 4.350 -0.007 0.000 0.284 80 T C 0.032 174.759 174.700 0.047 0.000 1.017 80 T CA 0.001 62.125 62.100 0.039 0.000 1.022 80 T CB 2.079 70.965 68.868 0.028 0.000 1.013 80 T HN 1.304 nan 8.240 nan 0.000 0.465 81 G N 1.456 110.277 108.800 0.036 0.000 2.428 81 G HA2 0.554 4.510 3.960 -0.007 0.000 0.305 81 G HA3 0.554 4.510 3.960 -0.007 0.000 0.305 81 G C -1.804 173.111 174.900 0.025 0.000 1.260 81 G CA -1.155 43.966 45.100 0.036 0.000 0.853 81 G HN 0.803 nan 8.290 nan 0.000 0.480 82 R N -0.391 120.123 120.500 0.023 0.000 2.562 82 R HA 0.575 4.910 4.340 -0.007 0.000 0.298 82 R C -0.407 175.900 176.300 0.013 0.000 0.961 82 R CA -0.703 55.407 56.100 0.016 0.000 0.881 82 R CB 2.171 32.480 30.300 0.015 0.000 1.159 82 R HN 0.337 nan 8.270 nan 0.000 0.450 83 L N 3.664 124.892 121.223 0.009 0.000 2.360 83 L HA 0.271 4.606 4.340 -0.007 0.000 0.276 83 L C 0.010 176.884 176.870 0.006 0.000 1.121 83 L CA 0.124 54.967 54.840 0.006 0.000 0.845 83 L CB 0.341 42.403 42.059 0.005 0.000 1.143 83 L HN 0.327 nan 8.230 nan 0.000 0.452 84 K N 3.595 123.999 120.400 0.006 0.000 2.422 84 K HA 0.412 4.727 4.320 -0.007 0.000 0.251 84 K C -1.041 175.563 176.600 0.006 0.000 0.933 84 K CA -0.746 55.546 56.287 0.008 0.000 0.798 84 K CB 2.360 34.869 32.500 0.015 0.000 1.238 84 K HN 0.435 nan 8.250 nan 0.000 0.428 85 Q N 1.547 121.351 119.800 0.006 0.000 2.257 85 Q HA 0.338 4.674 4.340 -0.007 0.000 0.255 85 Q C -0.733 175.271 176.000 0.007 0.000 0.920 85 Q CA -0.517 55.289 55.803 0.005 0.000 0.927 85 Q CB 1.467 30.207 28.738 0.004 0.000 1.229 85 Q HN 0.436 nan 8.270 nan 0.000 0.433 86 R N 1.752 122.256 120.500 0.007 0.000 2.480 86 R HA 0.567 4.902 4.340 -0.007 0.000 0.306 86 R C -1.130 175.174 176.300 0.006 0.000 0.958 86 R CA -0.314 55.792 56.100 0.009 0.000 0.861 86 R CB 1.536 31.844 30.300 0.014 0.000 1.171 86 R HN 0.585 nan 8.270 nan 0.000 0.445 90 T N -1.271 113.283 114.554 0.000 0.000 3.889 90 T HA 0.348 4.694 4.350 -0.007 0.000 0.253 90 T C 0.273 174.973 174.700 0.001 0.000 0.707 90 T CA 0.798 62.899 62.100 0.001 0.000 1.140 90 T CB 0.224 69.092 68.868 0.000 0.000 0.834 90 T HN 0.759 nan 8.240 nan 0.000 0.380 91 R N 1.114 121.614 120.500 -0.000 0.000 2.627 91 R HA 0.556 4.892 4.340 -0.007 0.000 0.251 91 R C -0.441 175.858 176.300 -0.001 0.000 1.524 91 R CA -0.011 56.089 56.100 -0.001 0.000 1.606 91 R CB 0.802 31.102 30.300 -0.000 0.000 1.396 91 R HN 0.549 nan 8.270 nan 0.000 0.724 92 E N -1.033 119.166 120.200 -0.002 0.000 2.552 92 E HA 0.105 4.451 4.350 -0.007 0.000 0.189 92 E C 0.923 177.522 176.600 -0.002 0.000 0.970 92 E CA 0.467 56.866 56.400 -0.002 0.000 1.571 92 E CB 1.251 30.949 29.700 -0.003 0.000 2.223 92 E HN 0.410 nan 8.360 nan 0.000 1.018 93 G N 1.988 110.787 108.800 -0.001 0.000 2.579 93 G HA2 -0.331 3.625 3.960 -0.007 0.000 0.222 93 G HA3 -0.331 3.625 3.960 -0.007 0.000 0.222 93 G C 0.146 175.045 174.900 -0.001 0.000 1.201 93 G CA 0.290 45.390 45.100 -0.001 0.000 0.710 93 G HN 0.214 nan 8.290 nan 0.000 0.516 94 E N 2.039 122.238 120.200 -0.002 0.000 2.562 94 E HA 0.167 4.512 4.350 -0.007 0.000 0.241 94 E C 0.251 176.850 176.600 -0.002 0.000 1.136 94 E CA 0.082 56.481 56.400 -0.002 0.000 0.952 94 E CB 0.365 30.063 29.700 -0.003 0.000 0.975 94 E HN 0.093 nan 8.360 nan 0.000 0.494 95 K N 3.177 123.577 120.400 -0.001 0.000 2.250 95 K HA 0.181 4.496 4.320 -0.007 0.000 0.285 95 K C -0.246 176.354 176.600 -0.000 0.000 1.097 95 K CA -0.015 56.272 56.287 -0.000 0.000 0.913 95 K CB 0.241 32.742 32.500 0.000 0.000 1.179 95 K HN 0.442 nan 8.250 nan 0.000 0.462 96 R N 1.779 122.278 120.500 -0.001 0.000 2.532 96 R HA 0.403 4.739 4.340 -0.007 0.000 0.295 96 R C -0.117 176.182 176.300 -0.000 0.000 0.968 96 R CA -0.581 55.518 56.100 -0.001 0.000 0.916 96 R CB 1.001 31.299 30.300 -0.003 0.000 1.124 96 R HN 0.580 nan 8.270 nan 0.000 0.463 97 T N 0.586 115.140 114.554 0.000 0.000 2.909 97 T HA 0.604 4.950 4.350 -0.007 0.000 0.286 97 T C -0.947 173.753 174.700 0.001 0.000 1.002 97 T CA -0.241 61.859 62.100 0.001 0.000 1.074 97 T CB 1.053 69.923 68.868 0.002 0.000 0.984 97 T HN 0.713 nan 8.240 nan 0.000 0.495 98 V N 4.949 124.863 119.914 0.001 0.000 2.841 98 V HA 0.641 4.757 4.120 -0.007 0.000 0.310 98 V C -0.906 175.188 176.094 0.001 0.000 1.090 98 V CA -0.631 61.669 62.300 -0.000 0.000 0.930 98 V CB 2.330 34.150 31.823 -0.004 0.000 1.014 98 V HN 0.737 nan 8.190 nan 0.000 0.425 99 V N 6.340 126.256 119.914 0.002 0.000 2.465 99 V HA 0.572 4.688 4.120 -0.007 0.000 0.279 99 V C 0.071 176.163 176.094 -0.004 0.000 1.045 99 V CA -0.181 62.120 62.300 0.002 0.000 0.938 99 V CB 1.259 33.085 31.823 0.006 0.000 0.986 99 V HN 0.994 nan 8.190 nan 0.000 0.467 100 E N 2.741 122.936 120.200 -0.009 0.000 2.423 100 E HA 0.649 4.995 4.350 -0.007 0.000 0.269 100 E C -1.657 174.928 176.600 -0.025 0.000 0.948 100 E CA -0.946 55.439 56.400 -0.026 0.000 0.802 100 E CB 2.633 32.312 29.700 -0.036 0.000 1.339 100 E HN 0.363 nan 8.360 nan 0.000 0.445 101 V N 1.782 121.666 119.914 -0.050 0.000 2.398 101 V HA 0.193 4.309 4.120 -0.007 0.000 0.286 101 V C -0.322 175.754 176.094 -0.029 0.000 1.026 101 V CA -0.699 61.580 62.300 -0.034 0.000 0.868 101 V CB 1.357 33.157 31.823 -0.037 0.000 0.982 101 V HN 0.512 nan 8.190 nan 0.000 0.443 102 E N 3.482 123.690 120.200 0.015 0.000 2.089 102 E HA 0.293 4.639 4.350 -0.007 0.000 0.284 102 E C -0.568 176.068 176.600 0.059 0.000 1.023 102 E CA -0.311 56.123 56.400 0.057 0.000 0.819 102 E CB 1.886 31.628 29.700 0.069 0.000 1.076 102 E HN 0.435 nan 8.360 nan 0.000 0.396 103 V N 3.594 123.554 119.914 0.076 0.000 2.572 103 V HA -0.059 4.056 4.120 -0.007 0.000 0.291 103 V C 1.240 177.392 176.094 0.097 0.000 1.039 103 V CA 0.350 62.706 62.300 0.094 0.000 1.055 103 V CB 1.168 33.077 31.823 0.143 0.000 0.969 103 V HN 0.656 nan 8.190 nan 0.000 0.482 104 D N 2.591 123.037 120.400 0.075 0.000 2.414 104 D HA 0.073 4.708 4.640 -0.007 0.000 0.237 104 D C 0.416 176.753 176.300 0.063 0.000 0.975 104 D CA 0.651 54.689 54.000 0.063 0.000 0.917 104 D CB 0.582 41.407 40.800 0.043 0.000 1.061 104 D HN 0.659 nan 8.370 nan 0.000 0.480 105 E N -0.012 120.224 120.200 0.060 0.000 2.340 105 E HA 0.439 4.785 4.350 -0.007 0.000 0.273 105 E C -1.046 175.589 176.600 0.058 0.000 0.891 105 E CA -0.749 55.682 56.400 0.051 0.000 0.757 105 E CB 2.937 32.657 29.700 0.033 0.000 1.231 105 E HN 0.209 nan 8.360 nan 0.000 0.439 106 I N -0.157 120.441 120.570 0.046 0.000 2.752 106 I HA 0.702 4.868 4.170 -0.007 0.000 0.295 106 I C -1.264 174.849 176.117 -0.006 0.000 1.219 106 I CA -0.362 60.957 61.300 0.032 0.000 1.030 106 I CB 2.117 40.144 38.000 0.045 0.000 1.259 106 I HN 0.599 nan 8.210 nan 0.000 0.423 107 G N 5.904 114.692 108.800 -0.021 0.000 2.733 107 G HA2 0.584 4.540 3.960 -0.007 0.000 0.297 107 G HA3 0.584 4.540 3.960 -0.007 0.000 0.297 107 G C -3.281 171.593 174.900 -0.043 0.000 1.422 107 G CA -1.116 43.965 45.100 -0.032 0.000 0.942 107 G HN 0.357 nan 8.290 nan 0.000 0.510 108 P HA 0.204 nan 4.420 nan 0.000 0.271 108 P C 0.298 177.576 177.300 -0.036 0.000 1.220 108 P CA 0.087 63.160 63.100 -0.044 0.000 0.768 108 P CB 1.612 33.289 31.700 -0.039 0.000 0.848 109 S N 2.896 118.574 115.700 -0.037 0.000 2.564 109 S HA 0.144 4.609 4.470 -0.007 0.000 0.278 109 S C 1.081 175.647 174.600 -0.056 0.000 1.333 109 S CA -0.565 57.603 58.200 -0.052 0.000 1.048 109 S CB -0.311 62.849 63.200 -0.067 0.000 0.900 109 S HN 0.352 nan 8.310 nan 0.000 0.505 110 L N 5.004 126.185 121.223 -0.069 0.000 2.685 110 L HA 0.275 4.610 4.340 -0.007 0.000 0.233 110 L C 2.324 179.125 176.870 -0.114 0.000 1.173 110 L CA -0.125 54.676 54.840 -0.065 0.000 0.961 110 L CB -0.378 41.652 42.059 -0.048 0.000 1.217 110 L HN 0.742 nan 8.230 nan 0.000 0.478 111 R N 0.711 121.084 120.500 -0.211 0.000 2.066 111 R HA -0.152 4.184 4.340 -0.007 0.000 0.232 111 R C 0.948 176.983 176.300 -0.442 0.000 1.131 111 R CA 1.808 57.662 56.100 -0.410 0.000 0.955 111 R CB 0.010 29.927 30.300 -0.638 0.000 0.851 111 R HN 0.370 nan 8.270 nan 0.000 0.432 112 Y N -1.240 119.052 120.300 -0.012 0.000 2.612 112 Y HA 0.506 5.052 4.550 -0.008 0.000 0.250 112 Y C 0.056 175.949 175.900 -0.012 0.000 1.175 112 Y CA -0.516 57.577 58.100 -0.011 0.000 1.205 112 Y CB 1.331 39.784 38.460 -0.012 0.000 1.201 112 Y HN 0.132 nan 8.280 nan 0.000 0.532 113 A N 0.247 123.118 122.820 0.084 0.000 2.587 113 A HA 0.705 5.021 4.320 -0.007 0.000 0.293 113 A C -0.269 177.326 177.584 0.018 0.000 1.087 113 A CA -0.552 51.517 52.037 0.053 0.000 0.692 113 A CB 0.857 19.885 19.000 0.048 0.000 1.291 113 A HN 0.073 nan 8.150 nan 0.000 0.407 114 T N -1.259 113.304 114.554 0.014 0.000 2.948 114 T HA 0.903 5.248 4.350 -0.007 0.000 0.285 114 T C -0.094 174.605 174.700 -0.001 0.000 1.019 114 T CA -0.109 61.992 62.100 0.003 0.000 1.013 114 T CB 1.739 70.610 68.868 0.004 0.000 1.117 114 T HN 2.255 nan 8.240 nan 0.000 0.533 115 A N 0.815 123.632 122.820 -0.005 0.000 2.549 115 A HA 0.710 5.025 4.320 -0.007 0.000 0.297 115 A C -0.852 176.728 177.584 -0.006 0.000 1.061 115 A CA -1.011 51.022 52.037 -0.007 0.000 0.690 115 A CB 1.603 20.596 19.000 -0.012 0.000 1.287 115 A HN 0.948 nan 8.150 nan 0.000 0.402 116 K N 2.349 122.745 120.400 -0.006 0.000 2.367 116 K HA 0.572 4.888 4.320 -0.007 0.000 0.263 116 K C -1.270 175.327 176.600 -0.006 0.000 1.000 116 K CA -0.340 55.944 56.287 -0.005 0.000 0.891 116 K CB 1.069 33.567 32.500 -0.003 0.000 1.117 116 K HN 0.478 nan 8.250 nan 0.000 0.443 117 V N 4.420 124.331 119.914 -0.005 0.000 2.465 117 V HA 0.232 4.347 4.120 -0.007 0.000 0.279 117 V C -0.178 175.915 176.094 -0.002 0.000 1.045 117 V CA -0.713 61.584 62.300 -0.005 0.000 0.938 117 V CB 1.249 33.069 31.823 -0.005 0.000 0.986 117 V HN 0.768 nan 8.190 nan 0.000 0.467 118 N N 4.205 122.904 118.700 -0.001 0.000 2.483 118 N HA 0.326 5.062 4.740 -0.007 0.000 0.267 118 N C -0.634 174.878 175.510 0.003 0.000 0.998 118 N CA -0.623 52.428 53.050 0.001 0.000 0.918 118 N CB 2.094 40.582 38.487 0.002 0.000 1.215 118 N HN 0.574 nan 8.380 nan 0.000 0.500 119 K N 1.083 121.485 120.400 0.004 0.000 2.326 119 K HA 0.343 4.659 4.320 -0.007 0.000 0.275 119 K C 0.582 177.187 176.600 0.008 0.000 1.018 119 K CA -0.279 56.011 56.287 0.006 0.000 0.962 119 K CB 0.933 33.437 32.500 0.006 0.000 0.953 119 K HN 0.561 nan 8.250 nan 0.000 0.475 120 A N 0.000 122.827 122.820 0.011 0.000 2.254 120 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 120 A CA 0.000 52.045 52.037 0.014 0.000 0.836 120 A CB 0.000 19.011 19.000 0.018 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486