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 1b4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.312 175.328 -0.026 0.000 0.993 1 H CA 0.000 55.970 56.048 -0.131 0.000 1.023 1 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 2 L N 3.020 124.233 121.223 -0.017 0.000 2.191 2 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 2 L C 2.272 179.342 176.870 0.332 0.000 1.103 2 L CA 0.781 55.736 54.840 0.193 0.000 0.769 2 L CB -0.123 41.933 42.059 -0.004 0.000 0.908 2 L HN 0.489 nan 8.230 nan 0.000 0.438 3 L N -0.312 121.197 121.223 0.477 0.000 2.376 3 L HA -0.126 4.212 4.340 -0.003 0.000 0.219 3 L C 2.357 179.328 176.870 0.168 0.000 1.133 3 L CA 1.395 56.379 54.840 0.240 0.000 0.816 3 L CB -0.469 41.645 42.059 0.092 0.000 0.933 3 L HN 0.472 nan 8.230 nan 0.000 0.449 4 Q N -1.727 118.169 119.800 0.161 0.000 2.204 4 Q HA -0.118 4.220 4.340 -0.003 0.000 0.198 4 Q C 2.013 178.129 176.000 0.193 0.000 0.946 4 Q CA 0.604 56.472 55.803 0.110 0.000 0.859 4 Q CB -0.005 28.627 28.738 -0.176 0.000 0.946 4 Q HN 0.245 nan 8.270 nan 0.000 0.474 5 F N 2.243 122.236 119.950 0.071 0.000 2.126 5 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 5 F C 2.232 178.074 175.800 0.070 0.000 1.096 5 F CA 1.500 59.547 58.000 0.079 0.000 1.255 5 F CB -0.275 38.790 39.000 0.107 0.000 0.997 5 F HN -0.114 nan 8.300 nan 0.000 0.479 6 R N 0.456 120.982 120.500 0.042 0.000 2.105 6 R HA -0.190 4.148 4.340 -0.003 0.000 0.239 6 R C 2.298 178.609 176.300 0.019 0.000 1.135 6 R CA 1.787 57.842 56.100 -0.075 0.000 0.967 6 R CB -0.209 30.108 30.300 0.028 0.000 0.861 6 R HN 0.261 nan 8.270 nan 0.000 0.442 7 K N -0.390 120.097 120.400 0.145 0.000 2.155 7 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 7 K C 2.130 178.954 176.600 0.375 0.000 1.052 7 K CA 1.359 57.798 56.287 0.253 0.000 0.948 7 K CB 0.051 32.771 32.500 0.367 0.000 0.728 7 K HN 0.224 nan 8.250 nan 0.000 0.448 8 M N 0.180 119.971 119.600 0.318 0.000 2.099 8 M HA -0.134 4.344 4.480 -0.003 0.000 0.262 8 M C 2.071 178.519 176.300 0.247 0.000 1.067 8 M CA 1.600 57.119 55.300 0.364 0.000 1.124 8 M CB -0.347 32.337 32.600 0.140 0.000 1.353 8 M HN 0.096 nan 8.290 nan 0.000 0.410 9 I N 0.073 120.655 120.570 0.021 0.000 2.226 9 I HA -0.296 3.873 4.170 -0.003 0.000 0.245 9 I C 2.512 178.624 176.117 -0.008 0.000 1.100 9 I CA 1.299 62.549 61.300 -0.083 0.000 1.374 9 I CB -0.470 37.297 38.000 -0.387 0.000 1.057 9 I HN 0.262 nan 8.210 nan 0.000 0.413 10 K N 1.445 121.859 120.400 0.023 0.000 2.002 10 K HA -0.266 4.053 4.320 -0.003 0.000 0.209 10 K C 2.211 178.832 176.600 0.034 0.000 1.048 10 K CA 1.797 58.102 56.287 0.030 0.000 0.930 10 K CB -0.043 32.478 32.500 0.035 0.000 0.714 10 K HN -0.035 nan 8.250 nan 0.000 0.438 11 K N 0.271 120.710 120.400 0.064 0.000 2.097 11 K HA -0.051 4.268 4.320 -0.003 0.000 0.206 11 K C 1.813 178.441 176.600 0.047 0.000 1.049 11 K CA 1.607 57.880 56.287 -0.023 0.000 0.933 11 K CB 0.045 32.399 32.500 -0.244 0.000 0.717 11 K HN 0.163 nan 8.250 nan 0.000 0.442 12 M N -0.637 119.048 119.600 0.142 0.000 2.506 12 M HA 0.012 4.490 4.480 -0.003 0.000 0.260 12 M C 1.198 177.548 176.300 0.082 0.000 1.104 12 M CA 1.066 56.446 55.300 0.133 0.000 1.112 12 M CB 0.186 32.888 32.600 0.170 0.000 1.401 12 M HN 0.135 nan 8.290 nan 0.000 0.473 13 T N -0.465 114.125 114.554 0.061 0.000 3.026 13 T HA 0.373 4.722 4.350 -0.003 0.000 0.245 13 T C 0.709 175.419 174.700 0.017 0.000 1.004 13 T CA 0.962 63.093 62.100 0.050 0.000 1.069 13 T CB 0.654 69.561 68.868 0.065 0.000 1.005 13 T HN 0.595 nan 8.240 nan 0.000 0.472 17 E N 2.780 122.973 120.200 -0.011 0.000 2.166 17 E HA 0.146 4.494 4.350 -0.003 0.000 0.279 17 E C -2.130 174.492 176.600 0.037 0.000 1.095 17 E CA -2.144 54.264 56.400 0.014 0.000 0.888 17 E CB 0.903 30.611 29.700 0.015 0.000 1.041 17 E HN 0.144 nan 8.360 nan 0.000 0.414 18 P HA -0.192 nan 4.420 nan 0.000 0.215 18 P C 1.187 178.536 177.300 0.083 0.000 1.153 18 P CA 0.709 63.853 63.100 0.072 0.000 0.853 18 P CB 0.207 31.869 31.700 -0.064 0.000 0.788 19 V N -0.827 119.135 119.914 0.081 0.000 2.490 19 V HA -0.172 3.946 4.120 -0.003 0.000 0.250 19 V C 2.318 178.544 176.094 0.220 0.000 1.061 19 V CA 1.644 64.027 62.300 0.139 0.000 1.064 19 V CB -0.777 31.128 31.823 0.138 0.000 0.670 19 V HN -0.012 nan 8.190 nan 0.000 0.461 20 V N -0.843 119.157 119.914 0.144 0.000 2.492 20 V HA -0.059 4.059 4.120 -0.003 0.000 0.241 20 V C 2.246 178.416 176.094 0.126 0.000 1.041 20 V CA 1.827 64.208 62.300 0.135 0.000 1.057 20 V CB 0.077 31.936 31.823 0.060 0.000 0.711 20 V HN 0.571 nan 8.190 nan 0.000 0.468 21 S N -1.341 114.368 115.700 0.016 0.000 2.496 21 S HA 0.044 4.513 4.470 -0.003 0.000 0.224 21 S C 1.387 175.788 174.600 -0.333 0.000 0.996 21 S CA 0.789 58.904 58.200 -0.142 0.000 0.927 21 S CB -0.098 62.845 63.200 -0.427 0.000 0.774 21 S HN 0.663 nan 8.310 nan 0.000 0.524 22 Y N -0.173 120.150 120.300 0.039 0.000 2.435 22 Y HA 0.497 5.045 4.550 -0.003 0.000 0.270 22 Y C 2.150 178.040 175.900 -0.017 0.000 1.093 22 Y CA -0.301 57.754 58.100 -0.076 0.000 1.226 22 Y CB -0.411 37.764 38.460 -0.475 0.000 1.289 22 Y HN 0.193 nan 8.280 nan 0.000 0.529 23 A N -0.172 122.705 122.820 0.095 0.000 2.070 23 A HA -0.087 4.231 4.320 -0.003 0.000 0.220 23 A C 0.810 178.077 177.584 -0.527 0.000 1.159 23 A CA 1.645 53.552 52.037 -0.218 0.000 0.656 23 A CB -0.850 17.956 19.000 -0.322 0.000 0.800 23 A HN 0.410 nan 8.150 nan 0.000 0.453 24 F N -3.517 116.527 119.950 0.156 0.000 2.817 24 F HA 0.297 4.823 4.527 -0.002 0.000 0.319 24 F C 0.083 175.981 175.800 0.164 0.000 1.136 24 F CA -1.209 56.876 58.000 0.141 0.000 1.177 24 F CB -0.184 38.875 39.000 0.098 0.000 1.088 24 F HN 0.156 nan 8.300 nan 0.000 0.520 25 Y N 1.678 122.089 120.300 0.184 0.000 2.425 25 Y HA 0.449 4.997 4.550 -0.003 0.000 0.331 25 Y C 1.323 177.281 175.900 0.097 0.000 1.157 25 Y CA 0.893 59.064 58.100 0.117 0.000 1.372 25 Y CB 0.259 38.752 38.460 0.055 0.000 1.253 25 Y HN 0.385 nan 8.280 nan 0.000 0.536 26 G N 2.936 111.564 108.800 -0.286 0.000 2.614 26 G HA2 -0.359 3.600 3.960 -0.003 0.000 0.303 26 G HA3 -0.359 3.600 3.960 -0.003 0.000 0.303 26 G C 0.742 175.630 174.900 -0.018 0.000 1.270 26 G CA 0.291 45.210 45.100 -0.302 0.000 0.988 26 G HN 0.856 nan 8.290 nan 0.000 0.551 27 c N -1.455 117.145 118.600 -0.000 0.000 3.230 27 c HA 0.522 5.090 4.570 -0.003 0.000 0.300 27 c C 1.793 175.772 174.090 -0.186 0.000 1.292 27 c CA 0.875 57.184 56.329 -0.034 0.000 1.707 27 c CB -0.740 41.721 42.510 -0.083 0.000 2.181 27 c HN 0.504 nan 8.230 nan 0.000 0.655 28 Y N -1.990 118.383 120.300 0.122 0.000 2.452 28 Y HA 0.116 4.664 4.550 -0.004 0.000 0.262 28 Y C 2.326 178.325 175.900 0.166 0.000 1.089 28 Y CA 0.198 58.394 58.100 0.159 0.000 1.262 28 Y CB -0.349 38.241 38.460 0.217 0.000 1.236 28 Y HN 0.198 nan 8.280 nan 0.000 0.512 29 c N 0.350 119.144 118.600 0.324 0.000 2.432 29 c HA 0.063 4.631 4.570 -0.003 0.000 0.280 29 c C 2.127 176.302 174.090 0.142 0.000 1.353 29 c CA 0.809 57.304 56.329 0.276 0.000 1.766 29 c CB -1.509 41.206 42.510 0.342 0.000 1.924 29 c HN 0.586 nan 8.230 nan 0.000 0.509 30 G N 0.209 109.064 108.800 0.092 0.000 2.479 30 G HA2 0.305 4.263 3.960 -0.003 0.000 0.275 30 G HA3 0.305 4.263 3.960 -0.003 0.000 0.275 30 G C -0.013 174.889 174.900 0.003 0.000 1.421 30 G CA -0.148 44.935 45.100 -0.028 0.000 1.059 30 G HN 0.409 nan 8.290 nan 0.000 0.535 31 S N -0.594 115.100 115.700 -0.010 0.000 2.576 31 S HA 0.482 4.950 4.470 -0.003 0.000 0.276 31 S C 1.122 175.747 174.600 0.041 0.000 1.339 31 S CA 0.482 58.700 58.200 0.031 0.000 1.039 31 S CB 0.558 63.785 63.200 0.045 0.000 0.902 31 S HN 1.690 nan 8.310 nan 0.000 0.516 32 G N 1.655 110.489 108.800 0.057 0.000 2.582 32 G HA2 0.158 4.116 3.960 -0.003 0.000 0.288 32 G HA3 0.158 4.116 3.960 -0.003 0.000 0.288 32 G C 0.179 175.097 174.900 0.031 0.000 1.247 32 G CA -0.037 45.093 45.100 0.050 0.000 0.972 32 G HN 1.733 nan 8.290 nan 0.000 0.557 33 G N -1.127 107.631 108.800 -0.071 0.000 2.402 33 G HA2 0.725 4.684 3.960 -0.003 0.000 0.301 33 G HA3 0.725 4.684 3.960 -0.003 0.000 0.301 33 G C -0.979 173.638 174.900 -0.473 0.000 1.615 33 G CA 0.507 45.367 45.100 -0.399 0.000 0.889 33 G HN 1.822 nan 8.290 nan 0.000 0.647 34 R N 0.620 120.672 120.500 -0.745 0.000 2.710 34 R HA 0.844 5.182 4.340 -0.003 0.000 0.270 34 R C 0.652 176.812 176.300 -0.234 0.000 1.021 34 R CA 0.027 55.934 56.100 -0.321 0.000 0.889 34 R CB 1.177 31.390 30.300 -0.145 0.000 1.243 34 R HN 2.592 nan 8.270 nan 0.000 0.464 35 G N 1.713 110.511 108.800 -0.002 0.000 2.547 35 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.271 35 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.271 35 G C -1.106 173.884 174.900 0.150 0.000 1.209 35 G CA 0.020 45.154 45.100 0.056 0.000 0.959 35 G HN 0.668 nan 8.290 nan 0.000 0.563 36 K N 1.440 121.888 120.400 0.080 0.000 2.182 36 K HA 0.487 4.805 4.320 -0.003 0.000 0.262 36 K C -2.649 173.970 176.600 0.031 0.000 0.957 36 K CA -1.639 54.651 56.287 0.006 0.000 0.842 36 K CB 1.992 34.458 32.500 -0.057 0.000 1.099 36 K HN 0.196 nan 8.250 nan 0.000 0.438 37 P HA -0.028 nan 4.420 nan 0.000 0.262 37 P C 0.274 177.499 177.300 -0.125 0.000 1.182 37 P CA -0.018 63.048 63.100 -0.057 0.000 0.761 37 P CB 0.537 32.094 31.700 -0.239 0.000 0.795 38 K N 2.120 122.388 120.400 -0.220 0.000 2.057 38 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 38 K C 0.820 177.258 176.600 -0.271 0.000 1.050 38 K CA 1.671 57.687 56.287 -0.452 0.000 0.935 38 K CB -0.412 31.422 32.500 -1.109 0.000 0.715 38 K HN 0.697 nan 8.250 nan 0.000 0.439 39 D N -3.686 116.642 120.400 -0.121 0.000 3.103 39 D HA 0.277 4.915 4.640 -0.003 0.000 0.337 39 D C 0.753 177.094 176.300 0.068 0.000 1.356 39 D CA 0.037 54.056 54.000 0.032 0.000 0.951 39 D CB -0.052 40.851 40.800 0.171 0.000 1.438 39 D HN -0.134 nan 8.370 nan 0.000 0.562 40 A N -0.102 122.777 122.820 0.098 0.000 1.865 40 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 40 A C 2.039 179.694 177.584 0.119 0.000 1.191 40 A CA 2.908 54.998 52.037 0.088 0.000 0.623 40 A CB -1.541 17.513 19.000 0.091 0.000 0.826 40 A HN 0.608 nan 8.150 nan 0.000 0.444 41 T N -0.261 114.394 114.554 0.168 0.000 2.720 41 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 41 T C 1.698 176.558 174.700 0.267 0.000 1.037 41 T CA 1.774 64.002 62.100 0.214 0.000 1.144 41 T CB -0.437 68.434 68.868 0.005 0.000 0.864 41 T HN 0.551 nan 8.240 nan 0.000 0.444 42 D N 0.568 121.132 120.400 0.273 0.000 2.218 42 D HA -0.031 4.607 4.640 -0.003 0.000 0.204 42 D C 2.335 178.751 176.300 0.193 0.000 0.976 42 D CA 0.756 54.928 54.000 0.287 0.000 0.853 42 D CB -0.045 40.861 40.800 0.177 0.000 0.939 42 D HN 0.221 nan 8.370 nan 0.000 0.481 43 R N -0.538 120.027 120.500 0.108 0.000 2.115 43 R HA -0.033 4.305 4.340 -0.003 0.000 0.226 43 R C 2.416 178.765 176.300 0.082 0.000 1.100 43 R CA 0.697 56.839 56.100 0.070 0.000 0.980 43 R CB -0.477 29.838 30.300 0.025 0.000 0.875 43 R HN 0.315 nan 8.270 nan 0.000 0.445 44 c N -0.263 118.361 118.600 0.040 0.000 2.413 44 c HA -0.154 4.414 4.570 -0.003 0.000 0.276 44 c C 2.878 176.925 174.090 -0.072 0.000 1.248 44 c CA 0.361 56.617 56.329 -0.122 0.000 1.742 44 c CB -0.860 41.432 42.510 -0.363 0.000 2.017 44 c HN 0.587 nan 8.230 nan 0.000 0.481 45 c N -0.248 118.427 118.600 0.125 0.000 2.450 45 c HA -0.053 4.515 4.570 -0.003 0.000 0.279 45 c C 2.417 176.604 174.090 0.163 0.000 1.335 45 c CA 0.605 57.062 56.329 0.213 0.000 1.749 45 c CB -1.594 41.137 42.510 0.368 0.000 1.963 45 c HN 0.683 nan 8.230 nan 0.000 0.501 46 F N 1.401 121.301 119.950 -0.083 0.000 2.102 46 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 46 F C 2.211 177.886 175.800 -0.207 0.000 1.105 46 F CA 1.619 59.407 58.000 -0.353 0.000 1.239 46 F CB -0.643 37.956 39.000 -0.669 0.000 0.991 46 F HN 0.010 nan 8.300 nan 0.000 0.474 47 V N 0.415 120.179 119.914 -0.249 0.000 2.358 47 V HA -0.311 3.807 4.120 -0.003 0.000 0.246 47 V C 2.621 178.543 176.094 -0.286 0.000 1.047 47 V CA 2.305 64.413 62.300 -0.320 0.000 1.035 47 V CB -0.950 30.784 31.823 -0.148 0.000 0.658 47 V HN 0.534 nan 8.190 nan 0.000 0.452 48 H N -0.428 118.454 119.070 -0.315 0.000 2.421 48 H HA -0.180 4.374 4.556 -0.002 0.000 0.298 48 H C 2.017 177.079 175.328 -0.443 0.000 1.087 48 H CA 1.874 57.682 56.048 -0.399 0.000 1.330 48 H CB 0.121 29.644 29.762 -0.397 0.000 1.388 48 H HN 0.422 nan 8.280 nan 0.000 0.526 49 D N -0.225 120.001 120.400 -0.290 0.000 2.117 49 D HA -0.104 4.535 4.640 -0.003 0.000 0.198 49 D C 2.441 178.571 176.300 -0.283 0.000 0.982 49 D CA 0.983 54.835 54.000 -0.247 0.000 0.828 49 D CB -0.502 40.261 40.800 -0.061 0.000 0.967 49 D HN 0.353 nan 8.370 nan 0.000 0.464 50 c N -0.255 118.110 118.600 -0.393 0.000 2.435 50 c HA -0.069 4.499 4.570 -0.003 0.000 0.279 50 c C 2.967 176.910 174.090 -0.245 0.000 1.321 50 c CA -0.173 55.949 56.329 -0.346 0.000 1.752 50 c CB -0.932 41.292 42.510 -0.476 0.000 1.959 50 c HN 0.479 nan 8.230 nan 0.000 0.500 51 c N -0.264 118.168 118.600 -0.281 0.000 2.453 51 c HA -0.094 4.474 4.570 -0.003 0.000 0.277 51 c C 2.601 176.629 174.090 -0.103 0.000 1.262 51 c CA 0.911 57.109 56.329 -0.218 0.000 1.718 51 c CB -1.367 40.967 42.510 -0.292 0.000 2.031 51 c HN 0.649 nan 8.230 nan 0.000 0.480 52 Y N 1.170 121.238 120.300 -0.386 0.000 2.421 52 Y HA -0.034 4.515 4.550 -0.002 0.000 0.292 52 Y C 2.575 178.350 175.900 -0.208 0.000 1.136 52 Y CA 1.057 58.963 58.100 -0.323 0.000 1.255 52 Y CB -0.721 37.524 38.460 -0.360 0.000 0.991 52 Y HN 0.467 nan 8.280 nan 0.000 0.552 53 E N -0.114 120.070 120.200 -0.027 0.000 2.208 53 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 53 E C 1.968 178.532 176.600 -0.060 0.000 0.988 53 E CA 0.505 56.878 56.400 -0.045 0.000 0.828 53 E CB 0.014 29.680 29.700 -0.056 0.000 0.763 53 E HN 0.402 nan 8.360 nan 0.000 0.478 54 K N 0.819 121.174 120.400 -0.075 0.000 2.296 54 K HA 0.012 4.330 4.320 -0.003 0.000 0.200 54 K C 0.377 176.930 176.600 -0.078 0.000 1.048 54 K CA 0.101 56.343 56.287 -0.075 0.000 0.966 54 K CB 0.459 32.907 32.500 -0.085 0.000 0.754 54 K HN -0.152 nan 8.250 nan 0.000 0.466 55 V N 2.382 122.240 119.914 -0.093 0.000 2.479 55 V HA 0.016 4.134 4.120 -0.003 0.000 0.281 55 V C 0.253 176.291 176.094 -0.093 0.000 1.031 55 V CA 0.222 62.455 62.300 -0.112 0.000 1.038 55 V CB 1.083 32.799 31.823 -0.177 0.000 0.981 55 V HN 0.246 nan 8.190 nan 0.000 0.478 68 P HA -0.136 nan 4.420 nan 0.000 0.218 68 P C 1.205 178.076 177.300 -0.716 0.000 1.148 68 P CA 0.887 63.527 63.100 -0.766 0.000 0.822 68 P CB 0.790 31.589 31.700 -1.502 0.000 0.784 69 K N -1.187 118.813 120.400 -0.667 0.000 2.044 69 K HA -0.065 4.253 4.320 -0.003 0.000 0.204 69 K C 1.598 177.465 176.600 -1.221 0.000 1.049 69 K CA 1.375 57.100 56.287 -0.936 0.000 0.945 69 K CB -0.227 31.550 32.500 -1.204 0.000 0.724 69 K HN 0.190 nan 8.250 nan 0.000 0.440 70 W N 0.638 121.775 121.300 -0.272 0.000 3.127 70 W HA 0.222 4.879 4.660 -0.005 0.000 0.344 70 W C -0.383 176.078 176.519 -0.097 0.000 1.151 70 W CA -0.879 56.276 57.345 -0.318 0.000 1.765 70 W CB 0.544 29.918 29.460 -0.143 0.000 1.085 70 W HN -0.193 nan 8.180 nan 0.000 0.596 71 D N 1.352 121.769 120.400 0.028 0.000 2.225 71 D HA 0.074 4.713 4.640 -0.003 0.000 0.248 71 D C -0.195 176.153 176.300 0.080 0.000 1.096 71 D CA 0.173 54.222 54.000 0.081 0.000 0.863 71 D CB 0.993 41.812 40.800 0.033 0.000 1.156 71 D HN -0.081 nan 8.370 nan 0.000 0.450 72 D N 1.842 122.298 120.400 0.094 0.000 2.304 72 D HA 0.161 4.800 4.640 -0.003 0.000 0.250 72 D C -0.089 176.227 176.300 0.026 0.000 1.107 72 D CA 0.010 54.008 54.000 -0.004 0.000 0.885 72 D CB 0.983 41.794 40.800 0.018 0.000 1.192 72 D HN 0.349 nan 8.370 nan 0.000 0.436 73 Y N -1.775 118.577 120.300 0.088 0.000 2.630 73 Y HA 0.540 5.088 4.550 -0.004 0.000 0.337 73 Y C 0.138 176.111 175.900 0.123 0.000 1.051 73 Y CA -1.382 56.757 58.100 0.065 0.000 1.121 73 Y CB 0.652 39.121 38.460 0.016 0.000 1.299 73 Y HN 0.133 nan 8.280 nan 0.000 0.498 74 T N 0.910 115.690 114.554 0.378 0.000 2.824 74 T HA 0.694 5.042 4.350 -0.003 0.000 0.280 74 T C -1.266 173.657 174.700 0.372 0.000 0.995 74 T CA -0.282 61.993 62.100 0.290 0.000 1.009 74 T CB 0.499 69.448 68.868 0.135 0.000 0.955 74 T HN 0.998 nan 8.240 nan 0.000 0.452 75 Y N 0.453 120.810 120.300 0.095 0.000 2.670 75 Y HA 0.779 5.327 4.550 -0.003 0.000 0.334 75 Y C -1.174 174.685 175.900 -0.069 0.000 1.185 75 Y CA -1.262 56.835 58.100 -0.005 0.000 1.053 75 Y CB 0.850 39.301 38.460 -0.015 0.000 1.298 75 Y HN 0.823 nan 8.280 nan 0.000 0.459 76 S N -0.846 114.711 115.700 -0.239 0.000 2.607 76 S HA 0.366 4.834 4.470 -0.003 0.000 0.273 76 S C -1.719 172.745 174.600 -0.227 0.000 1.148 76 S CA -0.889 57.138 58.200 -0.289 0.000 0.833 76 S CB 1.221 64.373 63.200 -0.080 0.000 1.130 76 S HN 0.775 nan 8.310 nan 0.000 0.470 77 W N 1.255 122.549 121.300 -0.009 0.000 2.987 77 W HA 0.380 5.039 4.660 -0.002 0.000 0.441 77 W C 0.009 176.549 176.519 0.035 0.000 0.853 77 W CA -0.760 56.616 57.345 0.052 0.000 2.222 77 W CB 0.130 29.616 29.460 0.044 0.000 1.139 77 W HN 0.206 nan 8.180 nan 0.000 0.819 78 K N 1.752 122.250 120.400 0.164 0.000 2.366 78 K HA -0.166 4.152 4.320 -0.003 0.000 0.272 78 K C 0.276 176.946 176.600 0.117 0.000 1.151 78 K CA 0.671 57.025 56.287 0.113 0.000 1.173 78 K CB -0.931 31.606 32.500 0.062 0.000 0.853 78 K HN 0.482 nan 8.250 nan 0.000 0.473 79 N N 1.714 120.480 118.700 0.111 0.000 2.699 79 N HA -0.229 4.509 4.740 -0.003 0.000 0.257 79 N C 0.606 176.187 175.510 0.118 0.000 1.077 79 N CA 0.066 53.171 53.050 0.092 0.000 0.702 79 N CB -0.947 37.579 38.487 0.065 0.000 0.886 79 N HN 0.919 nan 8.380 nan 0.000 0.549 80 G N -0.893 108.000 108.800 0.154 0.000 2.216 80 G HA2 -0.392 3.567 3.960 -0.003 0.000 0.269 80 G HA3 -0.392 3.567 3.960 -0.003 0.000 0.269 80 G C 0.203 175.255 174.900 0.254 0.000 0.981 80 G CA 1.370 46.579 45.100 0.182 0.000 0.658 80 G HN 0.531 nan 8.290 nan 0.000 0.539 81 T N 0.521 115.212 114.554 0.227 0.000 2.856 81 T HA 0.614 4.962 4.350 -0.003 0.000 0.283 81 T C 0.478 175.261 174.700 0.138 0.000 1.008 81 T CA -0.615 61.592 62.100 0.179 0.000 0.997 81 T CB 1.966 70.890 68.868 0.093 0.000 0.992 81 T HN 0.290 nan 8.240 nan 0.000 0.454 82 I N 2.478 123.065 120.570 0.028 0.000 2.556 82 I HA 0.227 4.395 4.170 -0.003 0.000 0.284 82 I C -0.294 175.782 176.117 -0.069 0.000 1.114 82 I CA -0.180 61.023 61.300 -0.162 0.000 1.418 82 I CB 0.459 38.284 38.000 -0.292 0.000 1.394 82 I HN 0.218 nan 8.210 nan 0.000 0.552 83 V N 6.229 126.117 119.914 -0.042 0.000 2.444 83 V HA 0.254 4.372 4.120 -0.003 0.000 0.294 83 V C -0.311 175.789 176.094 0.011 0.000 1.022 83 V CA -0.651 61.639 62.300 -0.017 0.000 0.850 83 V CB 1.531 33.354 31.823 -0.001 0.000 0.992 83 V HN 0.822 nan 8.190 nan 0.000 0.426 84 c N 4.486 123.072 118.600 -0.023 0.000 2.369 84 c HA 0.834 5.402 4.570 -0.003 0.000 0.358 84 c C 1.193 175.280 174.090 -0.004 0.000 1.274 84 c CA 0.015 56.333 56.329 -0.018 0.000 1.935 84 c CB 0.014 42.445 42.510 -0.131 0.000 2.431 84 c HN 1.101 nan 8.230 nan 0.000 0.545 85 G N 1.083 109.904 108.800 0.034 0.000 3.257 85 G HA2 0.853 4.811 3.960 -0.003 0.000 0.205 85 G HA3 0.853 4.811 3.960 -0.003 0.000 0.205 85 G C -0.116 174.802 174.900 0.030 0.000 1.234 85 G CA 0.140 45.254 45.100 0.023 0.000 0.918 85 G HN 1.613 nan 8.290 nan 0.000 0.602 89 D N 2.462 122.866 120.400 0.007 0.000 2.352 89 D HA 0.159 4.797 4.640 -0.003 0.000 0.245 89 D C -1.536 174.757 176.300 -0.011 0.000 1.224 89 D CA -1.585 52.416 54.000 0.002 0.000 0.879 89 D CB 2.052 42.861 40.800 0.014 0.000 1.057 89 D HN -0.073 nan 8.370 nan 0.000 0.491 90 P HA -0.070 nan 4.420 nan 0.000 0.220 90 P C 1.538 178.808 177.300 -0.050 0.000 1.148 90 P CA 0.326 63.405 63.100 -0.036 0.000 0.803 90 P CB 0.277 31.957 31.700 -0.033 0.000 0.782 91 c N -0.123 118.451 118.600 -0.043 0.000 2.489 91 c HA -0.014 4.554 4.570 -0.003 0.000 0.279 91 c C 2.457 176.506 174.090 -0.068 0.000 1.266 91 c CA 1.134 57.428 56.329 -0.059 0.000 1.707 91 c CB -1.401 41.081 42.510 -0.048 0.000 2.059 91 c HN 0.069 nan 8.230 nan 0.000 0.481 92 K N 0.813 121.195 120.400 -0.030 0.000 2.097 92 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 92 K C 2.169 178.735 176.600 -0.057 0.000 1.049 92 K CA 1.562 57.855 56.287 0.010 0.000 0.933 92 K CB -0.207 32.344 32.500 0.085 0.000 0.717 92 K HN 0.595 nan 8.250 nan 0.000 0.442 93 K N 1.161 121.517 120.400 -0.073 0.000 2.097 93 K HA -0.215 4.104 4.320 -0.003 0.000 0.205 93 K C 2.041 178.526 176.600 -0.192 0.000 1.050 93 K CA 1.635 57.843 56.287 -0.131 0.000 0.938 93 K CB 0.065 32.519 32.500 -0.077 0.000 0.718 93 K HN 0.158 nan 8.250 nan 0.000 0.442 94 E N 0.689 120.799 120.200 -0.149 0.000 2.058 94 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 94 E C 1.856 178.335 176.600 -0.202 0.000 0.997 94 E CA 1.717 58.025 56.400 -0.154 0.000 0.801 94 E CB -0.206 29.421 29.700 -0.121 0.000 0.746 94 E HN 0.229 nan 8.360 nan 0.000 0.450 95 V N -0.123 119.652 119.914 -0.231 0.000 2.809 95 V HA -0.152 3.966 4.120 -0.003 0.000 0.256 95 V C 2.271 178.118 176.094 -0.411 0.000 1.080 95 V CA 1.641 63.782 62.300 -0.264 0.000 1.102 95 V CB -0.425 31.222 31.823 -0.294 0.000 0.705 95 V HN 0.654 nan 8.190 nan 0.000 0.475 96 c N 1.210 119.381 118.600 -0.715 0.000 2.435 96 c HA -0.041 4.528 4.570 -0.003 0.000 0.279 96 c C 2.709 176.451 174.090 -0.581 0.000 1.321 96 c CA 1.353 56.963 56.329 -1.198 0.000 1.752 96 c CB -1.114 40.691 42.510 -1.174 0.000 1.959 96 c HN 0.728 nan 8.230 nan 0.000 0.500 97 E N -0.172 119.809 120.200 -0.366 0.000 2.152 97 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 97 E C 2.287 178.768 176.600 -0.200 0.000 0.983 97 E CA 1.371 57.628 56.400 -0.239 0.000 0.818 97 E CB -0.655 28.938 29.700 -0.179 0.000 0.758 97 E HN 0.747 nan 8.360 nan 0.000 0.467 98 c N 1.764 120.249 118.600 -0.191 0.000 2.413 98 c HA -0.134 4.434 4.570 -0.003 0.000 0.276 98 c C 2.315 176.336 174.090 -0.114 0.000 1.236 98 c CA 0.942 57.179 56.329 -0.153 0.000 1.735 98 c CB -0.787 41.643 42.510 -0.133 0.000 2.031 98 c HN 0.403 nan 8.230 nan 0.000 0.474 99 D N 0.575 120.857 120.400 -0.197 0.000 2.084 99 D HA -0.128 4.510 4.640 -0.003 0.000 0.194 99 D C 2.198 178.438 176.300 -0.100 0.000 0.990 99 D CA 0.972 54.758 54.000 -0.356 0.000 0.826 99 D CB -0.544 40.096 40.800 -0.267 0.000 0.971 99 D HN 0.435 nan 8.370 nan 0.000 0.453 100 K N 0.802 121.112 120.400 -0.150 0.000 2.044 100 K HA -0.168 4.150 4.320 -0.003 0.000 0.210 100 K C 1.944 178.493 176.600 -0.086 0.000 1.049 100 K CA 1.477 57.694 56.287 -0.117 0.000 0.927 100 K CB -0.175 32.225 32.500 -0.167 0.000 0.713 100 K HN 0.083 nan 8.250 nan 0.000 0.443 101 A N 0.839 123.590 122.820 -0.114 0.000 1.933 101 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 101 A C 2.322 179.800 177.584 -0.176 0.000 1.175 101 A CA 1.878 53.841 52.037 -0.123 0.000 0.628 101 A CB -0.591 18.334 19.000 -0.125 0.000 0.814 101 A HN 0.488 nan 8.150 nan 0.000 0.444 102 A N -0.070 122.630 122.820 -0.200 0.000 1.873 102 A HA 0.195 4.514 4.320 -0.003 0.000 0.215 102 A C 2.521 179.775 177.584 -0.550 0.000 1.186 102 A CA 1.994 53.773 52.037 -0.431 0.000 0.616 102 A CB -1.078 17.684 19.000 -0.397 0.000 0.823 102 A HN 1.052 nan 8.150 nan 0.000 0.442 103 A N -0.038 122.735 122.820 -0.077 0.000 1.908 103 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 103 A C 2.098 179.676 177.584 -0.011 0.000 1.181 103 A CA 1.633 53.702 52.037 0.053 0.000 0.627 103 A CB -0.627 18.453 19.000 0.134 0.000 0.818 103 A HN 0.514 nan 8.150 nan 0.000 0.445 104 I N -1.172 119.365 120.570 -0.054 0.000 2.439 104 I HA -0.232 3.937 4.170 -0.003 0.000 0.251 104 I C 2.602 178.677 176.117 -0.071 0.000 1.139 104 I CA 0.864 62.146 61.300 -0.031 0.000 1.438 104 I CB -0.383 37.598 38.000 -0.032 0.000 1.085 104 I HN 0.547 nan 8.210 nan 0.000 0.427 105 c N 0.880 119.363 118.600 -0.194 0.000 2.440 105 c HA -0.181 4.387 4.570 -0.003 0.000 0.278 105 c C 2.756 176.762 174.090 -0.140 0.000 1.295 105 c CA 0.671 56.868 56.329 -0.220 0.000 1.738 105 c CB -0.987 41.299 42.510 -0.373 0.000 1.987 105 c HN 0.406 nan 8.230 nan 0.000 0.492 106 F N 1.070 120.971 119.950 -0.081 0.000 2.146 106 F HA 0.029 4.554 4.527 -0.003 0.000 0.298 106 F C 2.619 178.415 175.800 -0.007 0.000 1.096 106 F CA 1.564 59.507 58.000 -0.096 0.000 1.275 106 F CB -1.083 37.692 39.000 -0.375 0.000 1.008 106 F HN 0.212 nan 8.300 nan 0.000 0.480 107 R N 0.635 121.232 120.500 0.161 0.000 2.083 107 R HA -0.169 4.169 4.340 -0.003 0.000 0.237 107 R C 1.691 178.046 176.300 0.091 0.000 1.137 107 R CA 2.051 58.218 56.100 0.112 0.000 0.951 107 R CB -0.461 29.889 30.300 0.082 0.000 0.851 107 R HN 0.166 nan 8.270 nan 0.000 0.434 108 D N 0.128 120.567 120.400 0.066 0.000 2.218 108 D HA -0.105 4.533 4.640 -0.003 0.000 0.204 108 D C 0.783 177.126 176.300 0.072 0.000 0.976 108 D CA 0.996 55.028 54.000 0.053 0.000 0.853 108 D CB -0.200 40.615 40.800 0.026 0.000 0.939 108 D HN 0.329 nan 8.370 nan 0.000 0.481 109 N N 0.262 119.024 118.700 0.103 0.000 2.214 109 N HA 0.024 4.762 4.740 -0.003 0.000 0.214 109 N C 1.326 176.941 175.510 0.174 0.000 1.132 109 N CA -0.167 52.959 53.050 0.127 0.000 0.856 109 N CB 0.809 39.373 38.487 0.129 0.000 1.020 109 N HN 0.034 nan 8.380 nan 0.000 0.509 110 L N 2.096 123.419 121.223 0.168 0.000 2.081 110 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 110 L C 2.441 179.405 176.870 0.157 0.000 1.080 110 L CA 1.679 56.621 54.840 0.171 0.000 0.754 110 L CB -0.547 41.571 42.059 0.099 0.000 0.893 110 L HN 0.158 nan 8.230 nan 0.000 0.433 111 K N -1.168 119.303 120.400 0.118 0.000 2.211 111 K HA -0.176 4.142 4.320 -0.003 0.000 0.204 111 K C 1.612 178.284 176.600 0.120 0.000 1.047 111 K CA 1.702 58.048 56.287 0.099 0.000 0.935 111 K CB -0.080 32.464 32.500 0.073 0.000 0.728 111 K HN 0.470 nan 8.250 nan 0.000 0.452 112 T N -1.843 112.800 114.554 0.148 0.000 3.105 112 T HA 0.008 4.356 4.350 -0.003 0.000 0.253 112 T C 0.012 174.834 174.700 0.204 0.000 1.047 112 T CA -0.744 61.445 62.100 0.149 0.000 0.944 112 T CB -0.334 68.611 68.868 0.129 0.000 1.016 112 T HN 0.211 nan 8.240 nan 0.000 0.544 113 Y N 3.374 123.738 120.300 0.106 0.000 2.632 113 Y HA 0.319 4.867 4.550 -0.003 0.000 0.329 113 Y C 0.027 176.018 175.900 0.153 0.000 1.174 113 Y CA -0.252 57.925 58.100 0.128 0.000 1.469 113 Y CB 0.373 38.850 38.460 0.029 0.000 1.242 113 Y HN 0.088 nan 8.280 nan 0.000 0.540 114 K N 6.918 127.335 120.400 0.027 0.000 2.358 114 K HA 0.209 4.527 4.320 -0.003 0.000 0.260 114 K C 0.498 177.038 176.600 -0.099 0.000 0.956 114 K CA -0.832 55.426 56.287 -0.048 0.000 0.834 114 K CB 1.979 34.296 32.500 -0.304 0.000 1.102 114 K HN 0.704 nan 8.250 nan 0.000 0.431 115 K N 1.578 122.005 120.400 0.046 0.000 2.147 115 K HA -0.191 4.127 4.320 -0.003 0.000 0.205 115 K C 1.859 178.428 176.600 -0.051 0.000 1.049 115 K CA 1.390 57.729 56.287 0.087 0.000 0.936 115 K CB 0.012 32.569 32.500 0.095 0.000 0.722 115 K HN 0.515 nan 8.250 nan 0.000 0.446 116 R N -0.116 120.280 120.500 -0.173 0.000 2.293 116 R HA -0.143 4.195 4.340 -0.003 0.000 0.219 116 R C 0.905 177.127 176.300 -0.129 0.000 1.091 116 R CA 1.327 57.316 56.100 -0.186 0.000 1.004 116 R CB -0.195 29.928 30.300 -0.296 0.000 0.865 116 R HN 0.175 nan 8.270 nan 0.000 0.469 117 Y N 1.392 121.510 120.300 -0.303 0.000 2.497 117 Y HA 0.257 4.805 4.550 -0.003 0.000 0.265 117 Y C 1.060 176.549 175.900 -0.686 0.000 1.111 117 Y CA -0.966 56.762 58.100 -0.621 0.000 1.288 117 Y CB -0.043 37.744 38.460 -1.122 0.000 1.082 117 Y HN 0.097 nan 8.280 nan 0.000 0.536 118 M N -0.679 118.770 119.600 -0.252 0.000 2.240 118 M HA 0.499 4.977 4.480 -0.003 0.000 0.333 118 M C 1.198 177.545 176.300 0.078 0.000 1.110 118 M CA 0.253 55.559 55.300 0.010 0.000 1.173 118 M CB 0.604 33.326 32.600 0.203 0.000 1.458 118 M HN 0.146 nan 8.290 nan 0.000 0.458 119 A N 0.602 123.522 122.820 0.167 0.000 2.826 119 A HA -0.247 4.071 4.320 -0.003 0.000 0.274 119 A C -0.256 177.396 177.584 0.114 0.000 1.443 119 A CA 0.872 52.976 52.037 0.112 0.000 0.833 119 A CB -2.830 16.165 19.000 -0.009 0.000 1.023 119 A HN 0.939 nan 8.150 nan 0.000 0.600 120 Y N 0.540 120.841 120.300 0.001 0.000 2.442 120 Y HA 0.442 4.990 4.550 -0.003 0.000 0.330 120 Y C -1.958 173.944 175.900 0.002 0.000 1.129 120 Y CA -1.308 56.782 58.100 -0.018 0.000 1.365 120 Y CB 0.612 39.025 38.460 -0.077 0.000 1.233 120 Y HN 0.302 nan 8.280 nan 0.000 0.529 121 P HA 0.078 nan 4.420 nan 0.000 0.271 121 P C -0.965 176.166 177.300 -0.280 0.000 1.233 121 P CA -0.036 62.885 63.100 -0.298 0.000 0.764 121 P CB 0.541 32.052 31.700 -0.316 0.000 0.825 125 L N 1.482 122.638 121.223 -0.111 0.000 2.591 125 L HA 0.215 4.553 4.340 -0.003 0.000 0.228 125 L C 0.439 177.345 176.870 0.059 0.000 1.133 125 L CA 0.196 54.992 54.840 -0.073 0.000 0.880 125 L CB -0.148 41.771 42.059 -0.233 0.000 1.033 125 L HN 0.293 nan 8.230 nan 0.000 0.450 126 c N 0.068 118.708 118.600 0.066 0.000 2.601 126 c HA 0.251 4.819 4.570 -0.003 0.000 0.409 126 c C 1.499 175.612 174.090 0.038 0.000 1.293 126 c CA -0.782 55.599 56.329 0.087 0.000 2.101 126 c CB 0.776 43.309 42.510 0.038 0.000 2.639 126 c HN 0.438 nan 8.230 nan 0.000 0.592 127 S N 2.222 117.944 115.700 0.035 0.000 2.550 127 S HA -0.035 4.433 4.470 -0.003 0.000 0.285 127 S C 1.261 175.871 174.600 0.017 0.000 1.326 127 S CA 0.242 58.456 58.200 0.023 0.000 1.037 127 S CB 0.545 63.756 63.200 0.018 0.000 0.838 127 S HN 0.849 nan 8.310 nan 0.000 0.519 128 S N 2.989 118.697 115.700 0.015 0.000 2.436 128 S HA 0.091 4.559 4.470 -0.003 0.000 0.228 128 S C 0.653 175.265 174.600 0.020 0.000 1.014 128 S CA 0.603 58.812 58.200 0.014 0.000 0.950 128 S CB -0.100 63.107 63.200 0.011 0.000 0.784 128 S HN 0.688 nan 8.310 nan 0.000 0.504 129 K N 2.611 123.025 120.400 0.022 0.000 2.281 129 K HA 0.370 4.688 4.320 -0.003 0.000 0.272 129 K C -0.943 175.682 176.600 0.041 0.000 1.048 129 K CA -0.126 56.178 56.287 0.028 0.000 0.898 129 K CB 0.861 33.372 32.500 0.019 0.000 1.128 129 K HN 0.067 nan 8.250 nan 0.000 0.460 130 S N 2.451 118.191 115.700 0.067 0.000 2.565 130 S HA 0.081 4.550 4.470 -0.003 0.000 0.274 130 S C -0.149 174.515 174.600 0.107 0.000 1.309 130 S CA -0.635 57.638 58.200 0.121 0.000 1.043 130 S CB 1.185 64.489 63.200 0.174 0.000 0.939 130 S HN 0.548 nan 8.310 nan 0.000 0.504 131 E N 1.174 121.413 120.200 0.065 0.000 2.398 131 E HA 0.093 4.441 4.350 -0.003 0.000 0.263 131 E C -0.599 176.121 176.600 0.200 0.000 1.046 131 E CA -0.231 56.159 56.400 -0.018 0.000 0.908 131 E CB 0.464 29.925 29.700 -0.398 0.000 0.963 131 E HN 0.170 nan 8.360 nan 0.000 0.431 132 K N 1.637 122.151 120.400 0.189 0.000 2.110 132 K HA 0.240 4.558 4.320 -0.003 0.000 0.263 132 K C -0.552 176.212 176.600 0.274 0.000 0.975 132 K CA -0.513 55.902 56.287 0.212 0.000 0.895 132 K CB 1.043 33.606 32.500 0.105 0.000 1.060 132 K HN 0.484 nan 8.250 nan 0.000 0.448 133 c N 0.000 118.672 118.600 0.120 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 133 c CA 0.000 56.297 56.329 -0.053 0.000 1.963 133 c CB 0.000 42.405 42.510 -0.175 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568