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 1qty_1_V DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.018 0.000 1.382 13 E CA 0.000 56.408 56.400 0.014 0.000 0.976 13 E CB 0.000 29.707 29.700 0.013 0.000 0.812 14 V N 3.517 123.444 119.914 0.022 0.000 2.539 14 V HA 0.474 4.598 4.120 0.006 0.000 0.292 14 V C -0.047 176.066 176.094 0.031 0.000 1.045 14 V CA -0.869 61.448 62.300 0.028 0.000 0.945 14 V CB 1.719 33.562 31.823 0.034 0.000 0.993 14 V HN 0.597 nan 8.190 nan 0.000 0.464 15 V N 4.974 124.907 119.914 0.032 0.000 2.432 15 V HA 0.205 4.329 4.120 0.006 0.000 0.271 15 V C 0.546 176.670 176.094 0.051 0.000 1.046 15 V CA -0.782 61.537 62.300 0.031 0.000 0.945 15 V CB 0.565 32.400 31.823 0.020 0.000 0.992 15 V HN 0.816 nan 8.190 nan 0.000 0.471 16 K N 3.807 124.241 120.400 0.056 0.000 2.436 16 K HA 0.044 4.368 4.320 0.006 0.000 0.275 16 K C 0.910 177.584 176.600 0.124 0.000 0.999 16 K CA -0.097 56.246 56.287 0.094 0.000 0.980 16 K CB 0.513 33.061 32.500 0.079 0.000 0.919 16 K HN 0.610 nan 8.250 nan 0.000 0.484 17 F N 3.080 123.053 119.950 0.039 0.000 2.085 17 F HA -0.361 4.170 4.527 0.006 0.000 0.299 17 F C 1.939 177.790 175.800 0.086 0.000 1.096 17 F CA 1.826 59.862 58.000 0.061 0.000 1.227 17 F CB -0.038 38.986 39.000 0.040 0.000 0.983 17 F HN 0.501 nan 8.300 nan 0.000 0.482 18 M N 0.608 120.323 119.600 0.192 0.000 2.073 18 M HA -0.257 4.227 4.480 0.006 0.000 0.258 18 M C 1.949 178.248 176.300 -0.001 0.000 1.070 18 M CA 1.913 57.260 55.300 0.079 0.000 1.103 18 M CB -1.501 31.159 32.600 0.100 0.000 1.321 18 M HN 0.213 nan 8.290 nan 0.000 0.405 19 D N -0.021 120.383 120.400 0.007 0.000 2.087 19 D HA -0.120 4.524 4.640 0.006 0.000 0.192 19 D C 2.228 178.506 176.300 -0.037 0.000 0.993 19 D CA 1.319 55.315 54.000 -0.006 0.000 0.828 19 D CB -0.689 40.113 40.800 0.004 0.000 0.968 19 D HN 0.196 nan 8.370 nan 0.000 0.448 20 V N 0.740 120.613 119.914 -0.068 0.000 2.317 20 V HA -0.306 3.818 4.120 0.006 0.000 0.251 20 V C 2.294 178.302 176.094 -0.143 0.000 1.065 20 V CA 1.703 63.943 62.300 -0.099 0.000 1.049 20 V CB -0.775 30.981 31.823 -0.111 0.000 0.651 20 V HN 0.171 nan 8.190 nan 0.000 0.450 21 Y N 1.183 121.256 120.300 -0.377 0.000 2.163 21 Y HA -0.235 4.317 4.550 0.003 0.000 0.288 21 Y C 2.757 178.587 175.900 -0.117 0.000 1.136 21 Y CA 2.028 59.923 58.100 -0.341 0.000 1.147 21 Y CB -0.276 37.832 38.460 -0.588 0.000 0.987 21 Y HN 0.350 nan 8.280 nan 0.000 0.509 22 Q N -0.296 119.587 119.800 0.138 0.000 2.079 22 Q HA -0.160 4.184 4.340 0.006 0.000 0.200 22 Q C 2.282 178.271 176.000 -0.019 0.000 0.974 22 Q CA 1.496 57.351 55.803 0.087 0.000 0.840 22 Q CB -0.359 28.410 28.738 0.052 0.000 0.898 22 Q HN 0.461 nan 8.270 nan 0.000 0.430 23 R N 0.918 121.395 120.500 -0.039 0.000 2.115 23 R HA -0.073 4.271 4.340 0.006 0.000 0.230 23 R C 2.580 178.890 176.300 0.017 0.000 1.111 23 R CA 1.564 57.636 56.100 -0.048 0.000 0.976 23 R CB -0.072 30.212 30.300 -0.028 0.000 0.870 23 R HN 0.308 nan 8.270 nan 0.000 0.445 24 S N -0.955 114.733 115.700 -0.021 0.000 2.478 24 S HA -0.055 4.419 4.470 0.006 0.000 0.222 24 S C 0.586 175.179 174.600 -0.011 0.000 1.008 24 S CA -0.322 57.866 58.200 -0.020 0.000 0.928 24 S CB -0.236 62.899 63.200 -0.108 0.000 0.781 24 S HN 0.251 nan 8.310 nan 0.000 0.518 25 Y N 2.759 122.962 120.300 -0.162 0.000 2.712 25 Y HA 0.150 4.702 4.550 0.004 0.000 0.333 25 Y C 0.941 176.906 175.900 0.108 0.000 1.225 25 Y CA -0.982 57.033 58.100 -0.141 0.000 1.499 25 Y CB 0.125 38.462 38.460 -0.206 0.000 1.288 25 Y HN 0.402 nan 8.280 nan 0.000 0.575 26 c N 9.970 128.155 118.600 -0.692 0.000 1.849 26 c HA 0.037 4.611 4.570 0.006 0.000 0.424 26 c C -0.252 173.831 174.090 -0.011 0.000 1.528 26 c CA 0.695 56.772 56.329 -0.421 0.000 1.490 26 c CB -2.600 39.539 42.510 -0.620 0.000 2.760 26 c HN 0.960 nan 8.230 nan 0.000 0.603 27 H N 3.436 122.460 119.070 -0.077 0.000 3.003 27 H HA 0.499 5.058 4.556 0.006 0.000 0.327 27 H C -3.414 171.916 175.328 0.003 0.000 1.353 27 H CA -1.973 54.076 56.048 0.002 0.000 1.142 27 H CB 0.686 30.473 29.762 0.041 0.000 1.864 27 H HN 0.288 nan 8.280 nan 0.000 0.529 28 P HA 0.299 nan 4.420 nan 0.000 0.276 28 P C -0.252 177.022 177.300 -0.043 0.000 1.253 28 P CA 0.008 63.105 63.100 -0.006 0.000 0.766 28 P CB 0.609 32.353 31.700 0.073 0.000 0.845 29 I N 1.552 122.029 120.570 -0.156 0.000 2.646 29 I HA 0.287 4.461 4.170 0.006 0.000 0.299 29 I C 0.192 176.263 176.117 -0.076 0.000 1.036 29 I CA -1.433 59.798 61.300 -0.115 0.000 1.074 29 I CB 2.150 40.009 38.000 -0.235 0.000 1.258 29 I HN 0.256 nan 8.210 nan 0.000 0.430 30 E N 4.674 124.850 120.200 -0.040 0.000 2.415 30 E HA 0.131 4.485 4.350 0.006 0.000 0.260 30 E C -1.247 175.311 176.600 -0.070 0.000 1.016 30 E CA 0.159 56.527 56.400 -0.052 0.000 0.924 30 E CB 0.630 30.309 29.700 -0.035 0.000 0.961 30 E HN 0.526 nan 8.360 nan 0.000 0.459 31 T N 4.964 119.463 114.554 -0.092 0.000 2.863 31 T HA 0.372 4.726 4.350 0.006 0.000 0.285 31 T C -0.302 174.335 174.700 -0.105 0.000 1.009 31 T CA -0.694 61.348 62.100 -0.097 0.000 0.989 31 T CB 0.815 69.613 68.868 -0.116 0.000 1.004 31 T HN 0.412 nan 8.240 nan 0.000 0.455 32 L N 2.992 124.160 121.223 -0.091 0.000 2.272 32 L HA 0.452 4.796 4.340 0.006 0.000 0.284 32 L C -0.432 176.377 176.870 -0.102 0.000 1.045 32 L CA -0.722 54.059 54.840 -0.098 0.000 0.842 32 L CB 0.775 42.791 42.059 -0.072 0.000 1.224 32 L HN 0.373 nan 8.230 nan 0.000 0.430 33 V N 1.544 121.373 119.914 -0.142 0.000 2.465 33 V HA 0.152 4.275 4.120 0.006 0.000 0.279 33 V C 0.070 176.091 176.094 -0.122 0.000 1.045 33 V CA -0.696 61.525 62.300 -0.132 0.000 0.938 33 V CB 1.732 33.454 31.823 -0.168 0.000 0.986 33 V HN 0.585 nan 8.190 nan 0.000 0.467 34 D N 3.415 123.787 120.400 -0.047 0.000 2.343 34 D HA 0.165 4.809 4.640 0.006 0.000 0.255 34 D C 1.203 177.530 176.300 0.044 0.000 1.187 34 D CA -0.079 53.928 54.000 0.011 0.000 0.875 34 D CB 0.832 41.676 40.800 0.072 0.000 1.136 34 D HN 0.424 nan 8.370 nan 0.000 0.469 35 I N 3.188 123.773 120.570 0.026 0.000 2.423 35 I HA -0.253 3.921 4.170 0.006 0.000 0.254 35 I C 1.744 177.996 176.117 0.225 0.000 1.151 35 I CA 0.574 61.917 61.300 0.071 0.000 1.421 35 I CB -0.408 37.512 38.000 -0.133 0.000 1.079 35 I HN 0.426 nan 8.210 nan 0.000 0.431 36 F N 2.051 122.084 119.950 0.138 0.000 2.146 36 F HA -0.177 4.354 4.527 0.006 0.000 0.298 36 F C 2.652 178.520 175.800 0.113 0.000 1.096 36 F CA 1.379 59.489 58.000 0.183 0.000 1.275 36 F CB -0.718 38.389 39.000 0.179 0.000 1.008 36 F HN 0.168 nan 8.300 nan 0.000 0.480 37 Q N -0.458 119.495 119.800 0.254 0.000 2.084 37 Q HA -0.202 4.142 4.340 0.006 0.000 0.202 37 Q C 1.982 178.021 176.000 0.066 0.000 0.978 37 Q CA 1.515 57.380 55.803 0.103 0.000 0.844 37 Q CB -0.255 28.515 28.738 0.052 0.000 0.898 37 Q HN 0.268 nan 8.270 nan 0.000 0.426 38 E N 0.025 120.260 120.200 0.058 0.000 2.072 38 E HA -0.100 4.254 4.350 0.006 0.000 0.191 38 E C 0.069 176.521 176.600 -0.247 0.000 0.985 38 E CA 1.144 57.482 56.400 -0.103 0.000 0.801 38 E CB 0.085 29.768 29.700 -0.029 0.000 0.750 38 E HN 0.364 nan 8.360 nan 0.000 0.452 39 Y N 0.123 120.495 120.300 0.120 0.000 2.747 39 Y HA 0.242 4.796 4.550 0.007 0.000 0.362 39 Y C -1.847 174.213 175.900 0.265 0.000 1.026 39 Y CA -2.501 55.662 58.100 0.105 0.000 1.135 39 Y CB 1.293 39.755 38.460 0.003 0.000 1.175 39 Y HN -0.025 nan 8.280 nan 0.000 0.643 40 P HA 0.084 nan 4.420 nan 0.000 0.258 40 P C 0.030 177.432 177.300 0.170 0.000 1.403 40 P CA 0.676 63.876 63.100 0.167 0.000 0.826 40 P CB 0.525 32.227 31.700 0.002 0.000 1.414 41 D N -0.133 120.428 120.400 0.268 0.000 2.431 41 D HA -0.010 4.634 4.640 0.006 0.000 0.227 41 D C 0.697 177.133 176.300 0.228 0.000 1.030 41 D CA 0.620 54.737 54.000 0.196 0.000 0.897 41 D CB 0.114 41.002 40.800 0.146 0.000 1.058 41 D HN 0.271 nan 8.370 nan 0.000 0.500 42 E N 1.661 122.041 120.200 0.300 0.000 2.232 42 E HA 0.094 4.448 4.350 0.006 0.000 0.296 42 E C 0.662 177.494 176.600 0.387 0.000 1.372 42 E CA -0.061 56.474 56.400 0.224 0.000 1.527 42 E CB 0.405 30.125 29.700 0.034 0.000 1.424 42 E HN 0.274 nan 8.360 nan 0.000 0.485 43 I N 0.963 121.814 120.570 0.469 0.000 3.444 43 I HA -0.143 4.031 4.170 0.006 0.000 0.287 43 I C 1.972 178.271 176.117 0.305 0.000 1.302 43 I CA 0.780 62.447 61.300 0.612 0.000 1.368 43 I CB -0.855 37.404 38.000 0.431 0.000 1.048 43 I HN 0.328 nan 8.210 nan 0.000 0.487 44 E N 0.660 121.009 120.200 0.248 0.000 2.479 44 E HA -0.047 4.307 4.350 0.006 0.000 0.193 44 E C -0.011 176.623 176.600 0.056 0.000 1.049 44 E CA 0.036 56.527 56.400 0.153 0.000 0.870 44 E CB 0.002 29.808 29.700 0.177 0.000 0.944 44 E HN 0.420 nan 8.360 nan 0.000 0.492 45 Y N 0.087 120.245 120.300 -0.236 0.000 2.528 45 Y HA 0.493 5.047 4.550 0.006 0.000 0.335 45 Y C 0.327 175.804 175.900 -0.704 0.000 1.093 45 Y CA -1.181 56.627 58.100 -0.487 0.000 1.134 45 Y CB 1.809 39.833 38.460 -0.727 0.000 1.253 45 Y HN -0.111 nan 8.280 nan 0.000 0.478 46 I N 3.043 123.299 120.570 -0.523 0.000 2.410 46 I HA 0.230 4.404 4.170 0.006 0.000 0.286 46 I C -1.221 174.623 176.117 -0.455 0.000 1.009 46 I CA -0.565 60.470 61.300 -0.442 0.000 1.111 46 I CB 0.982 38.855 38.000 -0.212 0.000 1.262 46 I HN 0.454 nan 8.210 nan 0.000 0.443 47 F N 5.797 125.713 119.950 -0.057 0.000 2.378 47 F HA 0.494 5.025 4.527 0.007 0.000 0.325 47 F C 0.455 176.253 175.800 -0.003 0.000 1.097 47 F CA -0.574 57.421 58.000 -0.008 0.000 1.079 47 F CB 0.900 39.892 39.000 -0.012 0.000 1.240 47 F HN 0.143 nan 8.300 nan 0.000 0.519 48 K N 2.670 123.211 120.400 0.234 0.000 2.652 48 K HA 0.292 4.616 4.320 0.006 0.000 0.249 48 K C -2.865 173.803 176.600 0.115 0.000 0.986 48 K CA -1.676 54.687 56.287 0.127 0.000 0.867 48 K CB 2.347 34.894 32.500 0.077 0.000 1.201 48 K HN 0.246 nan 8.250 nan 0.000 0.450 49 P HA 0.064 nan 4.420 nan 0.000 0.276 49 P C 0.501 177.853 177.300 0.087 0.000 1.261 49 P CA -0.305 62.831 63.100 0.060 0.000 0.800 49 P CB 0.903 32.613 31.700 0.017 0.000 1.066 50 S N -0.951 114.793 115.700 0.073 0.000 2.436 50 S HA 0.007 4.481 4.470 0.006 0.000 0.228 50 S C 1.150 175.771 174.600 0.034 0.000 1.014 50 S CA 0.246 58.502 58.200 0.094 0.000 0.950 50 S CB -1.139 62.111 63.200 0.084 0.000 0.784 50 S HN 0.758 nan 8.310 nan 0.000 0.504 51 C N 0.840 120.129 119.300 -0.018 0.000 2.779 51 C HA 0.961 5.425 4.460 0.006 0.000 0.314 51 C C -0.332 174.567 174.990 -0.153 0.000 1.231 51 C CA -0.642 58.326 59.018 -0.083 0.000 1.652 51 C CB 1.210 28.918 27.740 -0.053 0.000 2.198 51 C HN 0.597 nan 8.230 nan 0.000 0.483 52 V N -1.647 118.110 119.914 -0.261 0.000 3.040 52 V HA 0.923 5.047 4.120 0.006 0.000 0.312 52 V C -2.982 172.962 176.094 -0.251 0.000 1.115 52 V CA -2.067 60.050 62.300 -0.305 0.000 0.998 52 V CB 1.987 33.464 31.823 -0.577 0.000 1.042 52 V HN 0.889 nan 8.190 nan 0.000 0.433 53 P HA 0.554 nan 4.420 nan 0.000 0.291 53 P C -1.173 176.040 177.300 -0.145 0.000 1.340 53 P CA -0.118 62.899 63.100 -0.137 0.000 0.799 53 P CB 0.823 32.468 31.700 -0.091 0.000 0.917 54 L N 3.555 124.688 121.223 -0.149 0.000 2.370 54 L HA 0.534 4.878 4.340 0.006 0.000 0.266 54 L C 0.467 177.264 176.870 -0.121 0.000 1.002 54 L CA -1.207 53.550 54.840 -0.138 0.000 0.818 54 L CB 2.017 43.970 42.059 -0.177 0.000 1.325 54 L HN 0.144 nan 8.230 nan 0.000 0.418 55 M N 3.053 122.597 119.600 -0.094 0.000 2.184 55 M HA 0.318 4.801 4.480 0.006 0.000 0.351 55 M C -0.411 175.803 176.300 -0.143 0.000 1.395 55 M CA 0.198 55.453 55.300 -0.075 0.000 1.117 55 M CB 0.257 32.845 32.600 -0.021 0.000 1.708 55 M HN 0.398 nan 8.290 nan 0.000 0.468 56 R N 1.411 121.823 120.500 -0.146 0.000 2.771 56 R HA 0.449 4.792 4.340 0.006 0.000 0.274 56 R C -1.202 175.085 176.300 -0.022 0.000 0.987 56 R CA -0.710 55.260 56.100 -0.216 0.000 0.908 56 R CB 1.400 31.535 30.300 -0.275 0.000 1.213 56 R HN 0.683 nan 8.270 nan 0.000 0.468 57 c N 1.072 119.810 118.600 0.231 0.000 2.653 57 c HA 0.669 5.243 4.570 0.006 0.000 0.421 57 c C 1.161 175.222 174.090 -0.049 0.000 1.334 57 c CA 0.301 56.679 56.329 0.081 0.000 1.885 57 c CB -0.100 42.469 42.510 0.098 0.000 2.645 57 c HN 0.806 nan 8.230 nan 0.000 0.601 58 G N 0.868 109.565 108.800 -0.172 0.000 2.660 58 G HA2 0.779 4.743 3.960 0.006 0.000 0.290 58 G HA3 0.779 4.743 3.960 0.006 0.000 0.290 58 G C -0.613 174.131 174.900 -0.261 0.000 1.432 58 G CA 0.429 45.410 45.100 -0.198 0.000 0.807 58 G HN 1.667 nan 8.290 nan 0.000 0.485 59 G N -2.044 106.636 108.800 -0.200 0.000 2.525 59 G HA2 0.393 4.357 3.960 0.006 0.000 0.685 59 G HA3 0.393 4.357 3.960 0.006 0.000 0.685 59 G C 0.077 174.857 174.900 -0.201 0.000 1.290 59 G CA 0.016 45.003 45.100 -0.188 0.000 0.915 59 G HN 2.167 nan 8.290 nan 0.000 0.548 60 C N -1.727 117.437 119.300 -0.226 0.000 2.399 60 C HA 0.772 5.236 4.460 0.006 0.000 0.348 60 C C 1.585 176.370 174.990 -0.342 0.000 1.183 60 C CA -0.119 58.767 59.018 -0.221 0.000 2.023 60 C CB 0.889 28.540 27.740 -0.148 0.000 2.361 60 C HN 1.081 nan 8.230 nan 0.000 0.521 61 c N 0.973 119.440 118.600 -0.222 0.000 2.912 61 c HA 0.224 4.798 4.570 0.006 0.000 0.274 61 c C 1.018 175.103 174.090 -0.009 0.000 1.248 61 c CA 0.036 56.258 56.329 -0.178 0.000 1.694 61 c CB -1.727 40.717 42.510 -0.109 0.000 2.024 61 c HN 1.014 nan 8.230 nan 0.000 0.605 62 N N 1.530 120.221 118.700 -0.015 0.000 2.741 62 N HA -0.158 4.585 4.740 0.006 0.000 0.250 62 N C -0.659 174.894 175.510 0.073 0.000 1.115 62 N CA 1.646 54.728 53.050 0.054 0.000 0.724 62 N CB -1.132 37.434 38.487 0.131 0.000 1.090 62 N HN 0.705 nan 8.380 nan 0.000 0.558 63 D N 0.015 120.440 120.400 0.042 0.000 2.452 63 D HA 0.079 4.723 4.640 0.006 0.000 0.226 63 D C 0.666 176.978 176.300 0.020 0.000 1.366 63 D CA -0.318 53.707 54.000 0.042 0.000 0.986 63 D CB 0.793 41.627 40.800 0.057 0.000 1.420 63 D HN -0.216 nan 8.370 nan 0.000 0.583 64 E N 1.858 122.068 120.200 0.016 0.000 2.301 64 E HA -0.165 4.189 4.350 0.006 0.000 0.202 64 E C 1.670 178.272 176.600 0.004 0.000 1.017 64 E CA 1.229 57.633 56.400 0.007 0.000 0.831 64 E CB -0.032 29.673 29.700 0.009 0.000 0.742 64 E HN 0.683 nan 8.360 nan 0.000 0.491 65 G N -0.403 108.403 108.800 0.010 0.000 2.551 65 G HA2 0.075 4.039 3.960 0.006 0.000 0.216 65 G HA3 0.075 4.039 3.960 0.006 0.000 0.216 65 G C 0.777 175.679 174.900 0.004 0.000 1.137 65 G CA -0.140 44.965 45.100 0.008 0.000 0.798 65 G HN 0.096 nan 8.290 nan 0.000 0.536 66 L N 0.563 121.788 121.223 0.004 0.000 2.360 66 L HA 0.580 4.924 4.340 0.006 0.000 0.271 66 L C -0.199 176.656 176.870 -0.025 0.000 1.057 66 L CA -0.883 53.954 54.840 -0.005 0.000 0.803 66 L CB 1.749 43.812 42.059 0.007 0.000 1.207 66 L HN 0.310 nan 8.230 nan 0.000 0.445 67 E N 0.489 120.668 120.200 -0.035 0.000 2.314 67 E HA 0.299 4.653 4.350 0.006 0.000 0.272 67 E C -1.538 175.021 176.600 -0.069 0.000 0.884 67 E CA -0.908 55.462 56.400 -0.051 0.000 0.753 67 E CB 1.948 31.624 29.700 -0.039 0.000 1.213 67 E HN 0.497 nan 8.360 nan 0.000 0.432 68 c N 3.795 122.339 118.600 -0.094 0.000 2.442 68 c HA 0.545 5.119 4.570 0.006 0.000 0.362 68 c C 0.199 174.237 174.090 -0.086 0.000 1.242 68 c CA -0.027 56.235 56.329 -0.112 0.000 1.741 68 c CB -1.349 41.068 42.510 -0.156 0.000 2.378 68 c HN 0.511 nan 8.230 nan 0.000 0.549 69 V N 4.707 124.568 119.914 -0.087 0.000 3.074 69 V HA 0.829 4.953 4.120 0.006 0.000 0.314 69 V C -2.730 173.269 176.094 -0.158 0.000 1.117 69 V CA -2.276 59.956 62.300 -0.113 0.000 1.014 69 V CB 1.980 33.747 31.823 -0.094 0.000 1.057 69 V HN 0.676 nan 8.190 nan 0.000 0.438 70 P HA 0.283 nan 4.420 nan 0.000 0.281 70 P C 0.283 177.465 177.300 -0.197 0.000 1.252 70 P CA 0.168 63.052 63.100 -0.359 0.000 0.778 70 P CB 1.313 32.485 31.700 -0.879 0.000 0.895 71 T N -1.118 113.368 114.554 -0.115 0.000 3.044 71 T HA 0.253 4.607 4.350 0.006 0.000 0.260 71 T C 0.210 174.883 174.700 -0.045 0.000 1.019 71 T CA -0.077 61.984 62.100 -0.065 0.000 0.921 71 T CB 0.276 69.124 68.868 -0.033 0.000 1.053 71 T HN 0.461 nan 8.240 nan 0.000 0.533 72 E N 0.302 120.473 120.200 -0.048 0.000 2.347 72 E HA 0.358 4.712 4.350 0.006 0.000 0.285 72 E C -1.588 175.011 176.600 -0.002 0.000 0.925 72 E CA -0.325 56.065 56.400 -0.016 0.000 0.779 72 E CB 2.222 31.924 29.700 0.002 0.000 1.233 72 E HN 0.422 nan 8.360 nan 0.000 0.414 73 E N 0.613 120.823 120.200 0.015 0.000 2.404 73 E HA 0.696 5.050 4.350 0.006 0.000 0.264 73 E C -1.128 175.500 176.600 0.046 0.000 0.946 73 E CA -0.857 55.576 56.400 0.055 0.000 0.806 73 E CB 2.081 31.818 29.700 0.063 0.000 1.334 73 E HN 0.479 nan 8.360 nan 0.000 0.429 74 S N 0.051 115.785 115.700 0.056 0.000 2.627 74 S HA 0.399 4.872 4.470 0.006 0.000 0.268 74 S C -1.582 173.042 174.600 0.041 0.000 1.130 74 S CA -1.098 57.126 58.200 0.039 0.000 0.819 74 S CB 0.992 64.214 63.200 0.036 0.000 1.100 74 S HN 0.423 nan 8.310 nan 0.000 0.465 75 N N 0.122 118.841 118.700 0.031 0.000 2.362 75 N HA 0.717 5.461 4.740 0.006 0.000 0.299 75 N C -1.338 174.198 175.510 0.043 0.000 1.170 75 N CA -0.478 52.592 53.050 0.034 0.000 0.825 75 N CB 2.050 40.546 38.487 0.016 0.000 1.299 75 N HN 0.785 nan 8.380 nan 0.000 0.502 76 I N -0.243 120.367 120.570 0.067 0.000 2.619 76 I HA 0.297 4.471 4.170 0.006 0.000 0.292 76 I C -0.956 175.226 176.117 0.109 0.000 1.100 76 I CA -0.239 61.108 61.300 0.078 0.000 1.043 76 I CB 2.057 40.106 38.000 0.082 0.000 1.239 76 I HN 0.275 nan 8.210 nan 0.000 0.420 77 T N 8.255 122.858 114.554 0.082 0.000 2.779 77 T HA 0.648 5.002 4.350 0.006 0.000 0.280 77 T C -0.486 174.276 174.700 0.104 0.000 0.987 77 T CA -0.485 61.663 62.100 0.081 0.000 0.966 77 T CB 1.023 69.909 68.868 0.030 0.000 0.933 77 T HN 0.465 nan 8.240 nan 0.000 0.442 78 M N 1.987 121.683 119.600 0.159 0.000 2.644 78 M HA 0.497 4.981 4.480 0.006 0.000 0.304 78 M C -0.400 175.971 176.300 0.117 0.000 1.215 78 M CA -1.090 54.293 55.300 0.138 0.000 0.871 78 M CB 2.037 34.735 32.600 0.163 0.000 1.740 78 M HN 0.293 nan 8.290 nan 0.000 0.464 79 Q N 1.985 121.836 119.800 0.085 0.000 2.369 79 Q HA 0.380 4.724 4.340 0.006 0.000 0.247 79 Q C -1.219 174.838 176.000 0.096 0.000 1.083 79 Q CA -0.075 55.773 55.803 0.075 0.000 0.905 79 Q CB 0.480 29.253 28.738 0.057 0.000 1.305 79 Q HN 0.367 nan 8.270 nan 0.000 0.465 80 I N 3.093 123.733 120.570 0.116 0.000 2.493 80 I HA 0.321 4.495 4.170 0.006 0.000 0.298 80 I C -0.034 176.193 176.117 0.183 0.000 0.998 80 I CA -0.866 60.524 61.300 0.150 0.000 1.137 80 I CB 1.490 39.589 38.000 0.164 0.000 1.310 80 I HN 0.680 nan 8.210 nan 0.000 0.445 81 M N 6.408 126.126 119.600 0.197 0.000 2.113 81 M HA 0.459 4.942 4.480 0.006 0.000 0.352 81 M C -0.933 175.521 176.300 0.257 0.000 1.170 81 M CA -0.166 55.249 55.300 0.192 0.000 1.053 81 M CB 0.555 33.228 32.600 0.121 0.000 1.601 81 M HN 0.467 nan 8.290 nan 0.000 0.459 82 R N 5.658 126.326 120.500 0.281 0.000 2.387 82 R HA 0.641 4.984 4.340 0.006 0.000 0.314 82 R C -1.246 175.097 176.300 0.071 0.000 0.958 82 R CA -0.361 55.891 56.100 0.253 0.000 0.846 82 R CB 1.343 32.001 30.300 0.597 0.000 1.147 82 R HN 0.721 nan 8.270 nan 0.000 0.447 83 I N 2.322 122.825 120.570 -0.112 0.000 2.362 83 I HA 0.303 4.477 4.170 0.006 0.000 0.289 83 I C -0.150 175.764 176.117 -0.337 0.000 0.994 83 I CA -1.031 60.154 61.300 -0.192 0.000 1.158 83 I CB 1.640 39.560 38.000 -0.132 0.000 1.315 83 I HN 0.305 nan 8.210 nan 0.000 0.451 84 K N 8.653 128.811 120.400 -0.402 0.000 2.227 84 K HA 0.368 4.691 4.320 0.006 0.000 0.280 84 K C -2.360 174.090 176.600 -0.250 0.000 1.041 84 K CA -1.837 54.175 56.287 -0.459 0.000 0.905 84 K CB 0.767 32.988 32.500 -0.465 0.000 1.068 84 K HN 0.166 nan 8.250 nan 0.000 0.470 85 P HA -0.097 nan 4.420 nan 0.000 0.253 85 P C -0.802 176.478 177.300 -0.035 0.000 1.159 85 P CA 0.753 63.769 63.100 -0.140 0.000 0.779 85 P CB 0.305 31.887 31.700 -0.197 0.000 0.745 86 H N -0.070 118.935 119.070 -0.109 0.000 4.581 86 H HA -0.206 4.354 4.556 0.006 0.000 0.115 86 H C 0.679 175.946 175.328 -0.100 0.000 0.667 86 H CA 2.059 58.053 56.048 -0.090 0.000 1.233 86 H CB -1.388 28.332 29.762 -0.069 0.000 0.683 86 H HN 0.634 nan 8.280 nan 0.000 0.567 87 Q N 1.280 121.073 119.800 -0.012 0.000 2.706 87 Q HA 0.453 4.796 4.340 0.006 0.000 0.250 87 Q C 0.669 176.581 176.000 -0.147 0.000 1.120 87 Q CA 0.133 55.894 55.803 -0.069 0.000 0.972 87 Q CB 0.509 29.213 28.738 -0.057 0.000 1.173 87 Q HN 0.577 nan 8.270 nan 0.000 0.522 88 G N 2.364 111.078 108.800 -0.145 0.000 2.806 88 G HA2 -0.260 3.704 3.960 0.006 0.000 0.236 88 G HA3 -0.260 3.704 3.960 0.006 0.000 0.236 88 G C -1.153 173.568 174.900 -0.297 0.000 1.387 88 G CA -0.049 44.931 45.100 -0.200 0.000 0.884 88 G HN 0.730 nan 8.290 nan 0.000 0.560 89 Q N -0.541 119.058 119.800 -0.335 0.000 2.327 89 Q HA 0.641 4.985 4.340 0.006 0.000 0.265 89 Q C -0.677 175.169 176.000 -0.257 0.000 0.993 89 Q CA -0.838 54.769 55.803 -0.327 0.000 0.885 89 Q CB 1.740 30.391 28.738 -0.144 0.000 1.379 89 Q HN 1.067 nan 8.270 nan 0.000 0.408 90 H N 0.327 119.407 119.070 0.017 0.000 2.771 90 H HA 0.639 5.199 4.556 0.006 0.000 0.367 90 H C -0.633 174.736 175.328 0.068 0.000 1.172 90 H CA -1.501 54.572 56.048 0.040 0.000 1.186 90 H CB 0.856 30.644 29.762 0.045 0.000 1.790 90 H HN 0.506 nan 8.280 nan 0.000 0.556 91 I N 2.262 122.959 120.570 0.212 0.000 2.281 91 I HA 0.305 4.478 4.170 0.006 0.000 0.293 91 I C 0.863 177.040 176.117 0.100 0.000 1.085 91 I CA 0.283 61.665 61.300 0.138 0.000 1.257 91 I CB -0.185 37.870 38.000 0.092 0.000 1.430 91 I HN 0.859 nan 8.210 nan 0.000 0.489 92 G N 5.968 114.830 108.800 0.104 0.000 2.389 92 G HA2 0.429 4.393 3.960 0.006 0.000 0.317 92 G HA3 0.429 4.393 3.960 0.006 0.000 0.317 92 G C -0.397 174.513 174.900 0.018 0.000 1.137 92 G CA -0.491 44.627 45.100 0.030 0.000 0.870 92 G HN 0.551 nan 8.290 nan 0.000 0.496 93 E N 1.104 121.290 120.200 -0.023 0.000 2.115 93 E HA 0.285 4.639 4.350 0.006 0.000 0.282 93 E C -0.396 176.161 176.600 -0.072 0.000 0.987 93 E CA -0.003 56.386 56.400 -0.019 0.000 0.797 93 E CB 1.507 31.195 29.700 -0.018 0.000 1.086 93 E HN 0.303 nan 8.360 nan 0.000 0.397 94 M N 1.622 121.188 119.600 -0.057 0.000 2.436 94 M HA 0.216 4.700 4.480 0.006 0.000 0.331 94 M C -0.135 176.028 176.300 -0.229 0.000 1.135 94 M CA -0.383 54.791 55.300 -0.209 0.000 0.987 94 M CB 2.166 34.598 32.600 -0.280 0.000 1.687 94 M HN 0.226 nan 8.290 nan 0.000 0.445 95 S N 2.036 117.548 115.700 -0.313 0.000 2.462 95 S HA 0.774 5.247 4.470 0.006 0.000 0.294 95 S C -1.408 172.900 174.600 -0.488 0.000 1.144 95 S CA -0.484 57.583 58.200 -0.222 0.000 1.088 95 S CB 0.381 63.521 63.200 -0.100 0.000 1.009 95 S HN 0.438 nan 8.310 nan 0.000 0.484 96 F N 2.589 122.530 119.950 -0.016 0.000 2.577 96 F HA 0.553 5.084 4.527 0.006 0.000 0.318 96 F C -0.282 175.469 175.800 -0.082 0.000 1.065 96 F CA -1.042 56.906 58.000 -0.087 0.000 0.929 96 F CB 1.373 40.321 39.000 -0.086 0.000 1.237 96 F HN 0.394 nan 8.300 nan 0.000 0.468 97 L N 2.473 123.751 121.223 0.093 0.000 2.331 97 L HA 0.399 4.743 4.340 0.006 0.000 0.278 97 L C -0.674 176.187 176.870 -0.015 0.000 1.106 97 L CA 0.283 55.140 54.840 0.029 0.000 0.824 97 L CB 0.579 42.643 42.059 0.007 0.000 1.142 97 L HN 0.559 nan 8.230 nan 0.000 0.443 98 Q N 3.451 123.258 119.800 0.012 0.000 2.377 98 Q HA 0.379 4.723 4.340 0.006 0.000 0.271 98 Q C -1.372 174.691 176.000 0.105 0.000 1.077 98 Q CA -0.730 55.059 55.803 -0.024 0.000 0.820 98 Q CB 2.092 30.835 28.738 0.008 0.000 1.347 98 Q HN 0.675 nan 8.270 nan 0.000 0.444 99 H N 1.465 120.528 119.070 -0.012 0.000 2.597 99 H HA 0.183 4.743 4.556 0.006 0.000 0.303 99 H C -0.031 175.294 175.328 -0.005 0.000 1.057 99 H CA -0.554 55.486 56.048 -0.014 0.000 1.261 99 H CB 1.036 30.782 29.762 -0.027 0.000 1.397 99 H HN 0.579 nan 8.280 nan 0.000 0.461 100 N N 2.056 120.825 118.700 0.116 0.000 2.333 100 N HA -0.006 4.738 4.740 0.006 0.000 0.178 100 N C -0.291 175.254 175.510 0.058 0.000 1.018 100 N CA 0.837 53.929 53.050 0.069 0.000 0.882 100 N CB 0.537 39.053 38.487 0.048 0.000 0.984 100 N HN 0.414 nan 8.380 nan 0.000 0.434 101 K N -0.412 120.014 120.400 0.043 0.000 2.513 101 K HA 0.485 4.809 4.320 0.006 0.000 0.251 101 K C -1.595 175.007 176.600 0.004 0.000 0.939 101 K CA -0.509 55.798 56.287 0.032 0.000 0.793 101 K CB 2.082 34.595 32.500 0.022 0.000 1.241 101 K HN -0.052 nan 8.250 nan 0.000 0.431 102 c N 1.429 120.043 118.600 0.023 0.000 2.562 102 c HA 0.629 5.202 4.570 0.006 0.000 0.332 102 c C -0.579 173.518 174.090 0.011 0.000 1.201 102 c CA -0.672 55.652 56.329 -0.009 0.000 1.803 102 c CB 1.351 43.856 42.510 -0.008 0.000 2.328 102 c HN 0.839 nan 8.230 nan 0.000 0.500 103 E N -0.316 119.874 120.200 -0.017 0.000 2.352 103 E HA 0.360 4.713 4.350 0.006 0.000 0.280 103 E C -1.601 174.989 176.600 -0.016 0.000 0.930 103 E CA -0.431 55.976 56.400 0.012 0.000 0.765 103 E CB 1.586 31.294 29.700 0.013 0.000 1.219 103 E HN 0.748 nan 8.360 nan 0.000 0.434 104 c N 3.773 122.380 118.600 0.012 0.000 2.482 104 c HA 0.469 5.042 4.570 0.006 0.000 0.378 104 c C 0.043 174.139 174.090 0.010 0.000 1.284 104 c CA -0.307 56.014 56.329 -0.013 0.000 1.826 104 c CB -0.943 41.578 42.510 0.018 0.000 2.473 104 c HN 0.451 nan 8.230 nan 0.000 0.562 105 R N 3.273 123.767 120.500 -0.010 0.000 2.855 105 R HA 0.503 4.847 4.340 0.006 0.000 0.266 105 R C -3.066 173.231 176.300 -0.005 0.000 1.034 105 R CA -1.966 54.133 56.100 -0.003 0.000 0.944 105 R CB 0.846 31.139 30.300 -0.012 0.000 1.219 105 R HN 0.267 nan 8.270 nan 0.000 0.474 106 P HA 0.159 nan 4.420 nan 0.000 0.276 106 P C -0.497 176.799 177.300 -0.007 0.000 1.235 106 P CA -0.195 62.904 63.100 -0.001 0.000 0.772 106 P CB 0.482 32.184 31.700 0.003 0.000 0.871 107 K N 0.000 120.395 120.400 -0.008 0.000 2.780 107 K HA 0.000 4.324 4.320 0.006 0.000 0.191 107 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 107 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543