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 2xzw_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTEXXXXXE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISAW 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 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 2.773 123.175 120.400 0.004 0.000 2.435 2 K HA 0.559 4.879 4.320 0.000 0.000 0.251 2 K C -1.454 175.154 176.600 0.013 0.000 0.954 2 K CA -0.821 55.472 56.287 0.010 0.000 0.820 2 K CB 2.674 35.182 32.500 0.013 0.000 1.292 2 K HN 0.647 nan 8.250 nan 0.000 0.436 3 K N 2.640 123.053 120.400 0.021 0.000 2.213 3 K HA 0.428 4.748 4.320 0.000 0.000 0.270 3 K C -0.758 175.865 176.600 0.039 0.000 1.002 3 K CA -0.442 55.861 56.287 0.027 0.000 0.868 3 K CB 0.600 33.119 32.500 0.031 0.000 1.093 3 K HN 0.516 nan 8.250 nan 0.000 0.454 4 I N 4.090 124.680 120.570 0.032 0.000 2.355 4 I HA 0.203 4.373 4.170 0.000 0.000 0.288 4 I C -0.367 175.773 176.117 0.038 0.000 0.999 4 I CA -0.514 60.806 61.300 0.032 0.000 1.163 4 I CB 1.680 39.686 38.000 0.010 0.000 1.316 4 I HN 0.531 nan 8.210 nan 0.000 0.454 5 E N 5.617 125.859 120.200 0.070 0.000 2.151 5 E HA 0.699 5.050 4.350 0.000 0.000 0.275 5 E C -0.824 175.785 176.600 0.014 0.000 0.936 5 E CA -0.739 55.712 56.400 0.086 0.000 0.777 5 E CB 2.265 32.083 29.700 0.197 0.000 1.108 5 E HN 0.658 nan 8.360 nan 0.000 0.401 6 A N 4.293 127.101 122.820 -0.020 0.000 2.343 6 A HA 0.523 4.843 4.320 0.000 0.000 0.316 6 A C -0.792 176.760 177.584 -0.054 0.000 1.104 6 A CA -0.716 51.266 52.037 -0.091 0.000 0.768 6 A CB 0.748 19.697 19.000 -0.084 0.000 1.213 6 A HN 0.475 nan 8.150 nan 0.000 0.456 7 I N 4.299 124.821 120.570 -0.080 0.000 2.330 7 I HA 0.432 4.603 4.170 0.000 0.000 0.289 7 I C -0.006 176.080 176.117 -0.051 0.000 1.001 7 I CA -0.159 61.130 61.300 -0.019 0.000 1.193 7 I CB 0.380 38.405 38.000 0.042 0.000 1.345 7 I HN 0.711 nan 8.210 nan 0.000 0.461 8 I N 3.305 123.846 120.570 -0.047 0.000 3.002 8 I HA 0.624 4.794 4.170 0.000 0.000 0.310 8 I C -0.068 176.002 176.117 -0.077 0.000 1.087 8 I CA -1.293 59.958 61.300 -0.082 0.000 1.017 8 I CB 1.856 39.789 38.000 -0.111 0.000 1.226 8 I HN 0.361 nan 8.210 nan 0.000 0.443 9 R N 2.868 123.293 120.500 -0.126 0.000 2.570 9 R HA 0.155 4.495 4.340 0.000 0.000 0.277 9 R C -1.854 174.354 176.300 -0.153 0.000 1.039 9 R CA -0.965 55.066 56.100 -0.116 0.000 1.065 9 R CB 0.039 30.236 30.300 -0.172 0.000 0.964 9 R HN 0.477 nan 8.270 nan 0.000 0.428 10 P HA -0.215 nan 4.420 nan 0.000 0.215 10 P C 0.900 178.208 177.300 0.013 0.000 1.157 10 P CA 1.365 64.476 63.100 0.020 0.000 0.874 10 P CB -0.023 31.729 31.700 0.086 0.000 0.790 11 F N -1.011 118.943 119.950 0.006 0.000 2.494 11 F HA 0.003 4.531 4.527 0.000 0.000 0.298 11 F C 1.363 177.164 175.800 0.002 0.000 1.106 11 F CA 0.982 58.984 58.000 0.004 0.000 1.452 11 F CB -1.012 37.989 39.000 0.002 0.000 1.085 11 F HN -0.260 nan 8.300 nan 0.000 0.569 12 K N 0.886 120.914 120.400 -0.619 0.000 2.459 12 K HA 0.075 4.395 4.320 0.000 0.000 0.193 12 K C 1.880 178.357 176.600 -0.205 0.000 1.030 12 K CA 0.252 56.240 56.287 -0.498 0.000 1.026 12 K CB -0.427 31.741 32.500 -0.553 0.000 0.809 12 K HN 0.383 nan 8.250 nan 0.000 0.504 13 L N 2.028 123.175 121.223 -0.125 0.000 1.990 13 L HA -0.237 4.103 4.340 0.000 0.000 0.213 13 L C 1.922 178.769 176.870 -0.037 0.000 1.072 13 L CA 2.084 56.887 54.840 -0.062 0.000 0.755 13 L CB -0.619 41.424 42.059 -0.026 0.000 0.889 13 L HN 0.124 nan 8.230 nan 0.000 0.432 14 D N -0.671 119.720 120.400 -0.016 0.000 2.084 14 D HA -0.269 4.371 4.640 0.000 0.000 0.194 14 D C 2.143 178.438 176.300 -0.009 0.000 0.990 14 D CA 1.559 55.559 54.000 -0.000 0.000 0.826 14 D CB -0.072 40.740 40.800 0.020 0.000 0.971 14 D HN 0.597 nan 8.370 nan 0.000 0.453 15 E N -0.411 119.779 120.200 -0.017 0.000 2.097 15 E HA -0.166 4.184 4.350 0.000 0.000 0.196 15 E C 2.134 178.715 176.600 -0.031 0.000 1.000 15 E CA 1.294 57.682 56.400 -0.020 0.000 0.804 15 E CB 0.052 29.736 29.700 -0.028 0.000 0.740 15 E HN 0.132 nan 8.360 nan 0.000 0.454 16 V N 1.219 121.104 119.914 -0.048 0.000 2.379 16 V HA -0.219 3.901 4.120 0.000 0.000 0.245 16 V C 2.503 178.580 176.094 -0.028 0.000 1.044 16 V CA 2.015 64.287 62.300 -0.046 0.000 1.036 16 V CB -0.546 31.239 31.823 -0.063 0.000 0.664 16 V HN 0.288 nan 8.190 nan 0.000 0.453 17 K N 0.189 120.575 120.400 -0.023 0.000 2.026 17 K HA -0.169 4.151 4.320 0.000 0.000 0.208 17 K C 2.134 178.730 176.600 -0.006 0.000 1.048 17 K CA 1.826 58.106 56.287 -0.012 0.000 0.929 17 K CB -0.224 32.272 32.500 -0.007 0.000 0.713 17 K HN 0.405 nan 8.250 nan 0.000 0.439 18 I N 0.972 121.539 120.570 -0.006 0.000 2.179 18 I HA -0.255 3.915 4.170 0.000 0.000 0.242 18 I C 2.566 178.681 176.117 -0.003 0.000 1.088 18 I CA 1.202 62.502 61.300 -0.001 0.000 1.357 18 I CB -0.501 37.499 38.000 0.001 0.000 1.051 18 I HN 0.268 nan 8.210 nan 0.000 0.409 19 A N 1.052 123.867 122.820 -0.008 0.000 1.908 19 A HA -0.174 4.147 4.320 0.000 0.000 0.218 19 A C 2.299 179.879 177.584 -0.006 0.000 1.181 19 A CA 1.504 53.536 52.037 -0.008 0.000 0.627 19 A CB -0.805 18.186 19.000 -0.015 0.000 0.818 19 A HN 0.371 nan 8.150 nan 0.000 0.445 20 L N -0.863 120.355 121.223 -0.008 0.000 2.027 20 L HA -0.131 4.209 4.340 0.000 0.000 0.206 20 L C 2.559 179.431 176.870 0.002 0.000 1.074 20 L CA 1.000 55.837 54.840 -0.005 0.000 0.745 20 L CB -0.548 41.507 42.059 -0.008 0.000 0.898 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 V N 0.289 120.205 119.914 0.004 0.000 2.287 21 V HA -0.290 3.830 4.120 0.000 0.000 0.248 21 V C 2.226 178.326 176.094 0.010 0.000 1.053 21 V CA 1.913 64.219 62.300 0.009 0.000 1.027 21 V CB -0.718 31.110 31.823 0.009 0.000 0.646 21 V HN 0.497 nan 8.190 nan 0.000 0.447 22 N N 0.770 119.474 118.700 0.007 0.000 2.205 22 N HA -0.131 4.609 4.740 0.000 0.000 0.186 22 N C 1.644 177.159 175.510 0.009 0.000 1.015 22 N CA 1.605 54.660 53.050 0.007 0.000 0.862 22 N CB -0.482 38.008 38.487 0.004 0.000 0.986 22 N HN 0.526 nan 8.380 nan 0.000 0.429 23 A N -0.292 122.533 122.820 0.007 0.000 2.235 23 A HA 0.373 4.694 4.320 0.000 0.000 0.208 23 A C 1.474 179.067 177.584 0.016 0.000 1.172 23 A CA 0.932 52.974 52.037 0.009 0.000 0.786 23 A CB -0.385 18.618 19.000 0.004 0.000 0.804 23 A HN 0.360 nan 8.150 nan 0.000 0.479 24 G N -0.538 108.274 108.800 0.021 0.000 2.144 24 G HA2 -0.194 3.767 3.960 0.000 0.000 0.218 24 G HA3 -0.194 3.767 3.960 0.000 0.000 0.218 24 G C 0.214 175.132 174.900 0.030 0.000 0.988 24 G CA 0.002 45.121 45.100 0.031 0.000 0.659 24 G HN 1.363 nan 8.290 nan 0.000 0.522 25 I N -0.596 119.987 120.570 0.020 0.000 2.474 25 I HA 0.647 4.817 4.170 0.000 0.000 0.287 25 I C 1.155 177.286 176.117 0.023 0.000 1.048 25 I CA -0.393 60.917 61.300 0.018 0.000 1.383 25 I CB 1.670 39.676 38.000 0.009 0.000 1.412 25 I HN 0.434 nan 8.210 nan 0.000 0.531 26 V N 2.822 122.751 119.914 0.024 0.000 3.085 26 V HA 0.754 4.874 4.120 0.000 0.000 0.345 26 V C 0.385 176.492 176.094 0.021 0.000 1.397 26 V CA 0.337 62.654 62.300 0.030 0.000 1.165 26 V CB -0.629 31.220 31.823 0.042 0.000 1.153 26 V HN 1.126 nan 8.190 nan 0.000 0.495 27 G N 0.397 109.206 108.800 0.015 0.000 2.716 27 G HA2 0.609 4.569 3.960 0.000 0.000 0.299 27 G HA3 0.609 4.569 3.960 0.000 0.000 0.299 27 G C -1.636 173.269 174.900 0.009 0.000 1.450 27 G CA -0.377 44.730 45.100 0.011 0.000 0.968 27 G HN 0.409 nan 8.290 nan 0.000 0.566 28 M N 1.218 120.823 119.600 0.009 0.000 2.562 28 M HA 0.638 5.119 4.480 0.000 0.000 0.281 28 M C -1.653 174.652 176.300 0.009 0.000 1.195 28 M CA -0.459 54.846 55.300 0.008 0.000 0.888 28 M CB 2.335 34.938 32.600 0.005 0.000 1.731 28 M HN 0.505 nan 8.290 nan 0.000 0.493 29 T N 2.622 117.182 114.554 0.010 0.000 2.848 29 T HA 0.700 5.051 4.350 0.000 0.000 0.285 29 T C -1.331 173.377 174.700 0.012 0.000 0.995 29 T CA -0.511 61.595 62.100 0.011 0.000 0.970 29 T CB 1.835 70.710 68.868 0.013 0.000 0.976 29 T HN 0.430 nan 8.240 nan 0.000 0.441 30 V N 3.210 123.131 119.914 0.012 0.000 2.604 30 V HA 0.832 4.952 4.120 0.000 0.000 0.305 30 V C -0.131 175.973 176.094 0.016 0.000 1.043 30 V CA -0.739 61.568 62.300 0.013 0.000 0.888 30 V CB 2.007 33.836 31.823 0.009 0.000 0.995 30 V HN 1.086 nan 8.190 nan 0.000 0.429 31 S N 2.538 118.250 115.700 0.021 0.000 2.661 31 S HA 0.678 5.148 4.470 0.000 0.000 0.285 31 S C -1.017 173.600 174.600 0.028 0.000 1.138 31 S CA -1.076 57.138 58.200 0.023 0.000 0.855 31 S CB 2.138 65.352 63.200 0.024 0.000 1.136 31 S HN 0.642 nan 8.310 nan 0.000 0.484 32 E N 0.611 120.829 120.200 0.029 0.000 2.227 32 E HA 0.570 4.920 4.350 0.000 0.000 0.282 32 E C -0.243 176.383 176.600 0.042 0.000 1.015 32 E CA -0.839 55.583 56.400 0.036 0.000 0.823 32 E CB 1.633 31.354 29.700 0.035 0.000 1.081 32 E HN 0.622 nan 8.360 nan 0.000 0.396 33 V N 0.033 119.981 119.914 0.056 0.000 3.167 33 V HA 0.639 4.759 4.120 0.000 0.000 0.310 33 V C -0.675 175.475 176.094 0.094 0.000 1.207 33 V CA -1.270 61.071 62.300 0.069 0.000 1.059 33 V CB 2.258 34.128 31.823 0.079 0.000 1.079 33 V HN 0.518 nan 8.190 nan 0.000 0.446 34 R N 0.367 120.940 120.500 0.122 0.000 2.637 34 R HA 0.788 5.128 4.340 0.000 0.000 0.291 34 R C -0.197 176.273 176.300 0.283 0.000 0.963 34 R CA -0.055 56.165 56.100 0.199 0.000 0.901 34 R CB 2.108 32.531 30.300 0.206 0.000 1.160 34 R HN 1.225 nan 8.270 nan 0.000 0.457 35 G N 1.313 110.287 108.800 0.290 0.000 2.524 35 G HA2 0.616 4.576 3.960 0.000 0.000 0.310 35 G HA3 0.616 4.576 3.960 0.000 0.000 0.310 35 G C -1.730 173.321 174.900 0.251 0.000 1.279 35 G CA -0.421 44.841 45.100 0.270 0.000 0.974 35 G HN 0.402 nan 8.290 nan 0.000 0.484 36 F N 1.086 121.042 119.950 0.010 0.000 2.563 36 F HA 0.834 5.361 4.527 0.000 0.000 0.316 36 F C 0.289 176.034 175.800 -0.091 0.000 1.076 36 F CA 0.274 58.147 58.000 -0.211 0.000 0.921 36 F CB 2.276 40.997 39.000 -0.464 0.000 1.209 36 F HN 0.977 nan 8.300 nan 0.000 0.462 37 G N 4.568 112.903 108.800 -0.776 0.000 2.364 37 G HA2 0.164 4.124 3.960 0.000 0.000 0.286 37 G HA3 0.164 4.124 3.960 0.000 0.000 0.286 37 G C -0.475 174.123 174.900 -0.503 0.000 1.241 37 G CA -0.810 44.025 45.100 -0.443 0.000 0.887 37 G HN 0.622 nan 8.290 nan 0.000 0.484 38 R N -0.110 120.234 120.500 -0.260 0.000 2.193 38 R HA 0.103 4.443 4.340 0.000 0.000 0.213 38 R C 1.393 177.576 176.300 -0.194 0.000 1.055 38 R CA 0.394 56.367 56.100 -0.212 0.000 0.995 38 R CB 0.067 30.296 30.300 -0.118 0.000 0.893 38 R HN 0.500 nan 8.270 nan 0.000 0.459 39 Q N 1.863 121.558 119.800 -0.175 0.000 2.271 39 Q HA -0.006 4.334 4.340 0.000 0.000 0.273 39 Q C -0.756 175.144 176.000 -0.167 0.000 1.051 39 Q CA 0.364 56.087 55.803 -0.133 0.000 0.901 39 Q CB 0.607 29.292 28.738 -0.088 0.000 1.174 39 Q HN -0.202 nan 8.270 nan 0.000 0.385 40 K N 2.314 122.637 120.400 -0.128 0.000 2.098 40 K HA 0.477 4.798 4.320 0.000 0.000 0.258 40 K C 0.067 176.621 176.600 -0.076 0.000 0.973 40 K CA -0.339 55.878 56.287 -0.118 0.000 0.898 40 K CB 1.686 34.124 32.500 -0.103 0.000 1.057 40 K HN 0.792 nan 8.250 nan 0.000 0.447 41 G N 0.275 109.036 108.800 -0.065 0.000 2.543 41 G HA2 0.159 4.120 3.960 0.000 0.000 0.267 41 G HA3 0.159 4.120 3.960 0.000 0.000 0.267 41 G C -0.601 174.259 174.900 -0.066 0.000 1.406 41 G CA -0.343 44.729 45.100 -0.047 0.000 1.048 41 G HN 0.505 nan 8.290 nan 0.000 0.548 42 Q N -0.828 118.930 119.800 -0.070 0.000 2.392 42 Q HA 0.267 4.607 4.340 0.000 0.000 0.262 42 Q C 0.062 175.972 176.000 -0.150 0.000 1.003 42 Q CA 0.033 55.783 55.803 -0.089 0.000 0.888 42 Q CB 0.580 29.274 28.738 -0.074 0.000 1.260 42 Q HN 0.415 nan 8.270 nan 0.000 0.435 43 T N 1.868 116.343 114.554 -0.133 0.000 2.851 43 T HA 0.438 4.789 4.350 0.000 0.000 0.298 43 T C -0.493 174.097 174.700 -0.183 0.000 0.977 43 T CA 0.321 62.322 62.100 -0.165 0.000 1.126 43 T CB 0.528 69.338 68.868 -0.096 0.000 0.916 43 T HN 0.674 nan 8.240 nan 0.000 0.529 51 Y N 0.228 120.542 120.300 0.024 0.000 2.504 51 Y HA 0.794 5.344 4.550 0.000 0.000 0.344 51 Y C -1.168 174.751 175.900 0.032 0.000 1.023 51 Y CA -0.858 57.261 58.100 0.031 0.000 1.020 51 Y CB 1.912 40.396 38.460 0.039 0.000 1.282 51 Y HN -0.133 nan 8.280 nan 0.000 0.454 52 T N 4.618 119.127 114.554 -0.076 0.000 2.729 52 T HA 0.318 4.669 4.350 0.000 0.000 0.296 52 T C -0.190 174.470 174.700 -0.067 0.000 0.928 52 T CA -0.472 61.542 62.100 -0.143 0.000 1.045 52 T CB 0.554 69.400 68.868 -0.037 0.000 0.902 52 T HN 0.623 nan 8.240 nan 0.000 0.500 53 V N 4.654 124.454 119.914 -0.189 0.000 2.557 53 V HA -0.002 4.118 4.120 0.000 0.000 0.301 53 V C 1.177 177.308 176.094 0.063 0.000 1.026 53 V CA 0.794 63.120 62.300 0.042 0.000 1.137 53 V CB 0.260 32.089 31.823 0.010 0.000 0.917 53 V HN 0.945 nan 8.190 nan 0.000 0.484 54 E N 2.842 123.123 120.200 0.135 0.000 2.485 54 E HA 0.232 4.583 4.350 0.000 0.000 0.213 54 E C -0.458 176.082 176.600 -0.101 0.000 0.923 54 E CA 0.032 56.433 56.400 0.002 0.000 1.054 54 E CB 0.583 30.328 29.700 0.076 0.000 1.077 54 E HN 0.632 nan 8.360 nan 0.000 0.509 55 F N 1.888 121.974 119.950 0.228 0.000 2.361 55 F HA 0.330 4.857 4.527 0.000 0.000 0.364 55 F C -0.097 175.780 175.800 0.128 0.000 1.117 55 F CA -0.605 57.511 58.000 0.194 0.000 1.071 55 F CB 0.745 39.839 39.000 0.157 0.000 1.188 55 F HN -0.206 nan 8.300 nan 0.000 0.464 56 L N 3.294 124.651 121.223 0.223 0.000 2.334 56 L HA 0.372 4.712 4.340 0.000 0.000 0.275 56 L C 0.241 177.199 176.870 0.146 0.000 1.036 56 L CA -1.085 53.840 54.840 0.142 0.000 0.807 56 L CB 1.201 43.307 42.059 0.077 0.000 1.231 56 L HN 0.452 nan 8.230 nan 0.000 0.438 57 Q N 2.935 122.806 119.800 0.117 0.000 2.311 57 Q HA 0.169 4.510 4.340 0.000 0.000 0.272 57 Q C -0.757 175.297 176.000 0.089 0.000 1.012 57 Q CA 0.442 56.306 55.803 0.102 0.000 0.891 57 Q CB 1.156 29.945 28.738 0.086 0.000 1.201 57 Q HN 0.387 nan 8.270 nan 0.000 0.391 58 K N 2.560 123.009 120.400 0.083 0.000 2.480 58 K HA 0.563 4.883 4.320 0.000 0.000 0.258 58 K C -0.541 176.088 176.600 0.048 0.000 0.990 58 K CA -0.834 55.489 56.287 0.061 0.000 0.857 58 K CB 1.512 34.053 32.500 0.067 0.000 1.384 58 K HN 0.467 nan 8.250 nan 0.000 0.446 59 L N 1.148 122.387 121.223 0.026 0.000 2.334 59 L HA 0.483 4.823 4.340 0.000 0.000 0.273 59 L C -0.116 176.766 176.870 0.020 0.000 1.013 59 L CA -0.898 53.955 54.840 0.021 0.000 0.816 59 L CB 1.788 43.848 42.059 0.001 0.000 1.278 59 L HN 0.466 nan 8.230 nan 0.000 0.431 60 K N 2.651 123.069 120.400 0.029 0.000 2.307 60 K HA 0.523 4.843 4.320 0.000 0.000 0.263 60 K C -1.517 175.096 176.600 0.022 0.000 0.973 60 K CA -0.645 55.663 56.287 0.035 0.000 0.846 60 K CB 1.202 33.737 32.500 0.057 0.000 1.100 60 K HN 0.281 nan 8.250 nan 0.000 0.438 61 L N 3.925 125.155 121.223 0.012 0.000 2.282 61 L HA 0.379 4.720 4.340 0.000 0.000 0.288 61 L C -0.492 176.387 176.870 0.016 0.000 1.033 61 L CA 0.048 54.892 54.840 0.006 0.000 0.807 61 L CB 1.417 43.470 42.059 -0.011 0.000 1.209 61 L HN 0.706 nan 8.230 nan 0.000 0.423 62 E N 4.538 124.749 120.200 0.018 0.000 2.176 62 E HA 0.636 4.987 4.350 0.000 0.000 0.267 62 E C -1.188 175.421 176.600 0.015 0.000 0.893 62 E CA -0.444 55.971 56.400 0.024 0.000 0.761 62 E CB 2.355 32.072 29.700 0.028 0.000 1.133 62 E HN 0.366 nan 8.360 nan 0.000 0.409 63 I N 2.480 123.058 120.570 0.014 0.000 2.500 63 I HA 0.228 4.399 4.170 0.000 0.000 0.286 63 I C -0.855 175.268 176.117 0.010 0.000 1.063 63 I CA -0.868 60.437 61.300 0.009 0.000 1.062 63 I CB 1.927 39.929 38.000 0.004 0.000 1.223 63 I HN 0.195 nan 8.210 nan 0.000 0.435 64 V N 6.952 126.870 119.914 0.008 0.000 2.407 64 V HA 0.631 4.751 4.120 0.000 0.000 0.278 64 V C 0.053 176.147 176.094 0.001 0.000 1.037 64 V CA -0.487 61.816 62.300 0.005 0.000 0.900 64 V CB 1.586 33.412 31.823 0.004 0.000 0.983 64 V HN 0.549 nan 8.190 nan 0.000 0.459 65 V N 1.829 121.743 119.914 0.000 0.000 3.160 65 V HA 0.718 4.838 4.120 0.000 0.000 0.310 65 V C -0.511 175.580 176.094 -0.006 0.000 1.181 65 V CA -1.285 61.012 62.300 -0.004 0.000 1.047 65 V CB 1.986 33.809 31.823 -0.001 0.000 1.068 65 V HN 0.684 nan 8.190 nan 0.000 0.441 66 E N 1.409 121.603 120.200 -0.011 0.000 2.413 66 E HA 0.125 4.475 4.350 0.000 0.000 0.263 66 E C 0.417 177.014 176.600 -0.006 0.000 1.015 66 E CA 0.290 56.683 56.400 -0.012 0.000 0.916 66 E CB 0.436 30.126 29.700 -0.016 0.000 0.947 66 E HN 0.763 nan 8.360 nan 0.000 0.440 67 D N 2.474 122.871 120.400 -0.005 0.000 2.157 67 D HA -0.301 4.339 4.640 0.000 0.000 0.191 67 D C 1.651 177.951 176.300 -0.001 0.000 1.004 67 D CA 1.997 55.996 54.000 -0.002 0.000 0.854 67 D CB -0.355 40.444 40.800 -0.002 0.000 0.936 67 D HN 0.570 nan 8.370 nan 0.000 0.446 68 A N 0.160 122.978 122.820 -0.003 0.000 2.076 68 A HA -0.226 4.094 4.320 0.000 0.000 0.220 68 A C 1.950 179.534 177.584 0.001 0.000 1.160 68 A CA 1.492 53.528 52.037 -0.001 0.000 0.653 68 A CB -0.418 18.581 19.000 -0.001 0.000 0.801 68 A HN 0.307 nan 8.150 nan 0.000 0.455 69 Q N -1.050 118.751 119.800 0.000 0.000 2.282 69 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 69 Q C 1.624 177.625 176.000 0.001 0.000 0.878 69 Q CA 0.108 55.912 55.803 0.002 0.000 0.944 69 Q CB 0.314 29.054 28.738 0.002 0.000 1.100 69 Q HN 0.470 nan 8.270 nan 0.000 0.509 70 V N 1.391 121.306 119.914 0.000 0.000 2.252 70 V HA -0.310 3.810 4.120 0.000 0.000 0.249 70 V C 1.548 177.640 176.094 -0.003 0.000 1.056 70 V CA 2.188 64.489 62.300 0.000 0.000 1.022 70 V CB -0.332 31.492 31.823 0.003 0.000 0.641 70 V HN 0.356 nan 8.190 nan 0.000 0.445 71 D N -0.104 120.294 120.400 -0.002 0.000 2.104 71 D HA -0.150 4.490 4.640 0.000 0.000 0.194 71 D C 2.300 178.596 176.300 -0.006 0.000 0.994 71 D CA 1.995 55.993 54.000 -0.004 0.000 0.830 71 D CB -0.519 40.279 40.800 -0.002 0.000 0.959 71 D HN 0.456 nan 8.370 nan 0.000 0.452 72 T N 0.473 115.024 114.554 -0.003 0.000 2.684 72 T HA -0.113 4.237 4.350 0.000 0.000 0.267 72 T C 2.276 176.972 174.700 -0.007 0.000 1.036 72 T CA 1.035 63.133 62.100 -0.004 0.000 1.148 72 T CB -0.488 68.381 68.868 0.000 0.000 0.863 72 T HN -0.015 nan 8.240 nan 0.000 0.436 73 V N 1.288 121.198 119.914 -0.007 0.000 2.343 73 V HA -0.151 3.969 4.120 0.000 0.000 0.247 73 V C 2.400 178.483 176.094 -0.019 0.000 1.051 73 V CA 1.461 63.754 62.300 -0.011 0.000 1.036 73 V CB -0.682 31.136 31.823 -0.008 0.000 0.654 73 V HN 0.462 nan 8.190 nan 0.000 0.451 74 I N 0.157 120.716 120.570 -0.019 0.000 2.113 74 I HA -0.247 3.923 4.170 0.000 0.000 0.238 74 I C 2.346 178.445 176.117 -0.030 0.000 1.070 74 I CA 1.830 63.113 61.300 -0.029 0.000 1.332 74 I CB -0.630 37.355 38.000 -0.026 0.000 1.044 74 I HN 0.288 nan 8.210 nan 0.000 0.402 75 D N 1.050 121.437 120.400 -0.022 0.000 2.157 75 D HA -0.208 4.432 4.640 0.000 0.000 0.191 75 D C 2.153 178.440 176.300 -0.022 0.000 1.004 75 D CA 1.301 55.289 54.000 -0.020 0.000 0.854 75 D CB -0.263 40.529 40.800 -0.013 0.000 0.936 75 D HN 0.225 nan 8.370 nan 0.000 0.446 76 K N 0.128 120.516 120.400 -0.021 0.000 2.103 76 K HA 0.027 4.347 4.320 0.000 0.000 0.204 76 K C 2.422 179.003 176.600 -0.031 0.000 1.052 76 K CA 0.280 56.554 56.287 -0.022 0.000 0.945 76 K CB -0.328 32.162 32.500 -0.016 0.000 0.722 76 K HN 0.297 nan 8.250 nan 0.000 0.443 77 I N 0.811 121.359 120.570 -0.037 0.000 2.179 77 I HA -0.262 3.909 4.170 0.000 0.000 0.242 77 I C 2.334 178.416 176.117 -0.058 0.000 1.088 77 I CA 0.913 62.182 61.300 -0.051 0.000 1.357 77 I CB -0.450 37.516 38.000 -0.058 0.000 1.051 77 I HN -0.177 nan 8.210 nan 0.000 0.409 78 V N 1.172 121.055 119.914 -0.052 0.000 2.287 78 V HA -0.335 3.785 4.120 0.000 0.000 0.248 78 V C 2.735 178.802 176.094 -0.045 0.000 1.053 78 V CA 2.189 64.458 62.300 -0.052 0.000 1.027 78 V CB -1.060 30.736 31.823 -0.045 0.000 0.646 78 V HN 0.525 nan 8.190 nan 0.000 0.447 79 A N -0.471 122.327 122.820 -0.035 0.000 1.972 79 A HA -0.043 4.277 4.320 0.000 0.000 0.219 79 A C 2.319 179.883 177.584 -0.033 0.000 1.169 79 A CA 2.067 54.087 52.037 -0.029 0.000 0.635 79 A CB -0.556 18.432 19.000 -0.020 0.000 0.810 79 A HN 0.585 nan 8.150 nan 0.000 0.446 80 A N -0.765 122.029 122.820 -0.044 0.000 1.935 80 A HA 0.435 4.755 4.320 0.000 0.000 0.214 80 A C 2.322 179.857 177.584 -0.082 0.000 1.178 80 A CA 1.388 53.394 52.037 -0.052 0.000 0.640 80 A CB -0.622 18.347 19.000 -0.052 0.000 0.825 80 A HN 0.929 nan 8.150 nan 0.000 0.447 81 A N 0.321 123.085 122.820 -0.094 0.000 2.081 81 A HA 0.138 4.458 4.320 0.000 0.000 0.214 81 A C 1.402 178.919 177.584 -0.112 0.000 1.158 81 A CA 0.368 52.325 52.037 -0.133 0.000 0.724 81 A CB -0.307 18.618 19.000 -0.125 0.000 0.826 81 A HN 0.656 nan 8.150 nan 0.000 0.463 82 R N 0.127 120.584 120.500 -0.071 0.000 2.490 82 R HA 0.354 4.694 4.340 0.000 0.000 0.280 82 R C 0.411 176.699 176.300 -0.020 0.000 1.077 82 R CA 0.733 56.805 56.100 -0.046 0.000 1.065 82 R CB 0.213 30.492 30.300 -0.035 0.000 1.003 82 R HN 0.132 nan 8.270 nan 0.000 0.470 83 T N -1.769 112.787 114.554 0.003 0.000 2.958 83 T HA 0.277 4.627 4.350 0.000 0.000 0.256 83 T C 1.290 176.007 174.700 0.028 0.000 0.983 83 T CA 0.196 62.323 62.100 0.045 0.000 0.924 83 T CB 0.520 69.449 68.868 0.102 0.000 1.136 83 T HN 0.912 nan 8.240 nan 0.000 0.506 84 G N 1.380 110.186 108.800 0.010 0.000 2.194 84 G HA2 -0.174 3.787 3.960 0.000 0.000 0.236 84 G HA3 -0.174 3.787 3.960 0.000 0.000 0.236 84 G C -0.144 174.758 174.900 0.003 0.000 0.987 84 G CA 0.025 45.128 45.100 0.004 0.000 0.635 84 G HN 0.615 nan 8.290 nan 0.000 0.520 85 E N 0.059 120.265 120.200 0.009 0.000 2.250 85 E HA 0.602 4.952 4.350 0.000 0.000 0.265 85 E C 0.669 177.266 176.600 -0.006 0.000 1.033 85 E CA -0.969 55.433 56.400 0.004 0.000 0.888 85 E CB 1.330 31.038 29.700 0.013 0.000 1.151 85 E HN 0.335 nan 8.360 nan 0.000 0.412 86 I N 0.574 121.135 120.570 -0.015 0.000 2.752 86 I HA 0.079 4.249 4.170 0.000 0.000 0.287 86 I C 1.372 177.475 176.117 -0.024 0.000 1.188 86 I CA 1.536 62.821 61.300 -0.025 0.000 1.427 86 I CB 0.217 38.196 38.000 -0.035 0.000 1.365 86 I HN 0.838 nan 8.210 nan 0.000 0.585 87 G N 3.606 112.388 108.800 -0.029 0.000 2.184 87 G HA2 -0.216 3.745 3.960 0.000 0.000 0.206 87 G HA3 -0.216 3.745 3.960 0.000 0.000 0.206 87 G C 0.618 175.507 174.900 -0.019 0.000 0.995 87 G CA 0.035 45.121 45.100 -0.024 0.000 0.651 87 G HN 0.612 nan 8.290 nan 0.000 0.511 88 D N 0.767 121.151 120.400 -0.027 0.000 2.219 88 D HA 0.365 5.005 4.640 0.000 0.000 0.205 88 D C 1.795 178.056 176.300 -0.064 0.000 0.970 88 D CA 2.593 56.568 54.000 -0.042 0.000 0.851 88 D CB -0.004 40.770 40.800 -0.044 0.000 0.943 88 D HN 1.676 nan 8.370 nan 0.000 0.488 89 G N -0.658 108.104 108.800 -0.063 0.000 2.409 89 G HA2 -0.054 3.906 3.960 0.000 0.000 0.421 89 G HA3 -0.054 3.906 3.960 0.000 0.000 0.421 89 G C -1.185 173.631 174.900 -0.139 0.000 1.259 89 G CA -0.779 44.271 45.100 -0.084 0.000 1.011 89 G HN 0.045 nan 8.290 nan 0.000 0.497 90 K N -0.787 119.469 120.400 -0.241 0.000 2.532 90 K HA 0.646 4.966 4.320 0.000 0.000 0.265 90 K C -1.022 175.221 176.600 -0.596 0.000 0.948 90 K CA -0.807 55.218 56.287 -0.437 0.000 0.842 90 K CB 2.698 34.810 32.500 -0.645 0.000 1.392 90 K HN 0.525 nan 8.250 nan 0.000 0.436 91 I N 1.989 122.214 120.570 -0.576 0.000 2.404 91 I HA 0.414 4.584 4.170 0.000 0.000 0.293 91 I C -0.981 174.807 176.117 -0.550 0.000 0.992 91 I CA -0.829 60.184 61.300 -0.480 0.000 1.149 91 I CB 0.795 38.665 38.000 -0.218 0.000 1.315 91 I HN 0.333 nan 8.210 nan 0.000 0.446 92 F N 5.098 125.050 119.950 0.003 0.000 2.520 92 F HA 0.598 5.125 4.527 0.000 0.000 0.322 92 F C -0.149 175.652 175.800 0.002 0.000 1.103 92 F CA -1.045 56.958 58.000 0.004 0.000 0.926 92 F CB 1.687 40.691 39.000 0.008 0.000 1.154 92 F HN -0.040 nan 8.300 nan 0.000 0.453 93 V N 2.396 122.414 119.914 0.174 0.000 2.459 93 V HA 0.742 4.862 4.120 0.000 0.000 0.295 93 V C -0.471 175.676 176.094 0.088 0.000 1.029 93 V CA -0.622 61.737 62.300 0.097 0.000 0.874 93 V CB 1.669 33.526 31.823 0.056 0.000 0.985 93 V HN 0.878 nan 8.190 nan 0.000 0.438 94 S N 5.300 121.038 115.700 0.064 0.000 2.595 94 S HA 0.800 5.270 4.470 0.000 0.000 0.281 94 S C -3.217 171.399 174.600 0.027 0.000 1.117 94 S CA -1.672 56.554 58.200 0.043 0.000 0.873 94 S CB 2.663 65.886 63.200 0.039 0.000 1.108 94 S HN 0.464 nan 8.310 nan 0.000 0.477 95 P HA 0.509 nan 4.420 nan 0.000 0.281 95 P C -1.158 176.147 177.300 0.009 0.000 1.249 95 P CA -0.586 62.521 63.100 0.011 0.000 0.810 95 P CB 0.957 32.661 31.700 0.007 0.000 1.008 96 V N 2.661 122.578 119.914 0.006 0.000 2.483 96 V HA 0.153 4.273 4.120 0.000 0.000 0.297 96 V C 0.624 176.718 176.094 -0.001 0.000 1.027 96 V CA -0.145 62.157 62.300 0.003 0.000 0.855 96 V CB 1.740 33.564 31.823 0.003 0.000 0.995 96 V HN 0.468 nan 8.190 nan 0.000 0.424 97 D N 2.173 122.572 120.400 -0.002 0.000 2.240 97 D HA 0.091 4.731 4.640 0.000 0.000 0.206 97 D C 0.621 176.917 176.300 -0.006 0.000 0.963 97 D CA 0.931 54.929 54.000 -0.004 0.000 0.863 97 D CB 0.667 41.465 40.800 -0.004 0.000 0.973 97 D HN 0.532 nan 8.370 nan 0.000 0.501 98 Q N -0.832 118.965 119.800 -0.006 0.000 2.435 98 Q HA 0.409 4.750 4.340 0.000 0.000 0.282 98 Q C -1.730 174.265 176.000 -0.008 0.000 1.020 98 Q CA -0.447 55.352 55.803 -0.008 0.000 0.820 98 Q CB 2.140 30.873 28.738 -0.007 0.000 1.436 98 Q HN -0.185 nan 8.270 nan 0.000 0.395 99 T N 2.670 117.218 114.554 -0.010 0.000 2.916 99 T HA 0.778 5.129 4.350 0.000 0.000 0.298 99 T C -1.078 173.615 174.700 -0.012 0.000 1.031 99 T CA -0.340 61.754 62.100 -0.010 0.000 0.993 99 T CB 0.692 69.552 68.868 -0.012 0.000 1.045 99 T HN 0.445 nan 8.240 nan 0.000 0.454 100 I N 1.957 122.521 120.570 -0.010 0.000 2.499 100 I HA 0.472 4.643 4.170 0.000 0.000 0.288 100 I C 0.011 176.122 176.117 -0.009 0.000 1.048 100 I CA -0.758 60.536 61.300 -0.010 0.000 1.062 100 I CB 2.012 40.007 38.000 -0.008 0.000 1.238 100 I HN 0.405 nan 8.210 nan 0.000 0.426 101 R N 5.631 126.125 120.500 -0.011 0.000 2.234 101 R HA 0.468 4.809 4.340 0.000 0.000 0.324 101 R C 0.516 176.813 176.300 -0.005 0.000 1.054 101 R CA -0.205 55.890 56.100 -0.008 0.000 0.912 101 R CB 0.610 30.903 30.300 -0.011 0.000 1.030 101 R HN 0.761 nan 8.270 nan 0.000 0.455 102 I N 3.787 124.355 120.570 -0.002 0.000 2.315 102 I HA -0.230 3.940 4.170 0.000 0.000 0.248 102 I C 2.475 178.592 176.117 -0.000 0.000 1.117 102 I CA 1.018 62.317 61.300 -0.001 0.000 1.404 102 I CB -0.223 37.777 38.000 0.000 0.000 1.071 102 I HN 0.711 nan 8.210 nan 0.000 0.419 103 R N 0.896 121.396 120.500 0.001 0.000 2.096 103 R HA -0.178 4.162 4.340 0.000 0.000 0.235 103 R C 2.018 178.319 176.300 0.002 0.000 1.127 103 R CA 2.199 58.301 56.100 0.003 0.000 0.968 103 R CB -0.106 30.197 30.300 0.006 0.000 0.861 103 R HN 0.464 nan 8.270 nan 0.000 0.440 104 T N -5.013 109.541 114.554 -0.000 0.000 2.985 104 T HA 0.267 4.617 4.350 0.000 0.000 0.254 104 T C 1.244 175.942 174.700 -0.004 0.000 1.021 104 T CA 0.335 62.434 62.100 -0.001 0.000 0.957 104 T CB 0.953 69.820 68.868 -0.002 0.000 1.047 104 T HN 0.373 nan 8.240 nan 0.000 0.511 105 G N 1.738 110.535 108.800 -0.005 0.000 2.168 105 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 105 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 105 G C -0.147 174.746 174.900 -0.011 0.000 0.977 105 G CA 0.300 45.396 45.100 -0.007 0.000 0.659 105 G HN 0.687 nan 8.290 nan 0.000 0.533 106 E N 0.280 120.472 120.200 -0.013 0.000 2.436 106 E HA 0.426 4.777 4.350 0.000 0.000 0.262 106 E C 0.609 177.196 176.600 -0.022 0.000 1.063 106 E CA 0.553 56.941 56.400 -0.020 0.000 0.944 106 E CB 0.439 30.123 29.700 -0.027 0.000 0.950 106 E HN 0.456 nan 8.360 nan 0.000 0.444 107 K N 1.564 121.949 120.400 -0.025 0.000 2.433 107 K HA 0.338 4.658 4.320 0.000 0.000 0.252 107 K C -0.160 176.422 176.600 -0.029 0.000 1.015 107 K CA -0.795 55.478 56.287 -0.023 0.000 0.860 107 K CB 1.639 34.128 32.500 -0.019 0.000 1.359 107 K HN 0.608 nan 8.250 nan 0.000 0.452 108 N N -0.249 118.436 118.700 -0.025 0.000 1.191 108 N HA -0.383 4.357 4.740 0.000 0.000 0.120 108 N C 0.895 176.382 175.510 -0.038 0.000 0.826 108 N CA 1.244 54.277 53.050 -0.028 0.000 0.876 108 N CB -1.007 37.463 38.487 -0.028 0.000 1.050 108 N HN 0.670 nan 8.380 nan 0.000 0.603 109 A N -0.121 122.672 122.820 -0.046 0.000 1.972 109 A HA -0.159 4.161 4.320 0.000 0.000 0.219 109 A C 1.467 179.001 177.584 -0.083 0.000 1.169 109 A CA 2.194 54.195 52.037 -0.061 0.000 0.635 109 A CB -0.493 18.468 19.000 -0.065 0.000 0.810 109 A HN 0.595 nan 8.150 nan 0.000 0.446 110 D N 0.280 120.632 120.400 -0.081 0.000 2.178 110 D HA -0.073 4.567 4.640 0.000 0.000 0.201 110 D C 2.070 178.324 176.300 -0.077 0.000 0.980 110 D CA 1.426 55.369 54.000 -0.095 0.000 0.842 110 D CB -0.326 40.428 40.800 -0.076 0.000 0.948 110 D HN 0.463 nan 8.370 nan 0.000 0.472 111 A N 0.861 123.648 122.820 -0.054 0.000 2.119 111 A HA -0.036 4.284 4.320 0.000 0.000 0.217 111 A C 1.991 179.551 177.584 -0.039 0.000 1.153 111 A CA 0.510 52.524 52.037 -0.039 0.000 0.692 111 A CB -0.541 18.443 19.000 -0.027 0.000 0.799 111 A HN 0.423 nan 8.150 nan 0.000 0.458 112 I N -1.977 118.563 120.570 -0.050 0.000 3.877 112 I HA 0.235 4.405 4.170 0.000 0.000 0.332 112 I C 0.474 176.553 176.117 -0.063 0.000 1.525 112 I CA -0.180 61.094 61.300 -0.043 0.000 1.146 112 I CB -0.013 37.968 38.000 -0.032 0.000 1.137 112 I HN 0.135 nan 8.210 nan 0.000 0.424 113 S N 1.084 116.724 115.700 -0.100 0.000 2.579 113 S HA 0.474 4.945 4.470 0.000 0.000 0.275 113 S C 1.292 175.830 174.600 -0.104 0.000 1.345 113 S CA -0.016 58.083 58.200 -0.168 0.000 1.031 113 S CB 1.875 64.916 63.200 -0.264 0.000 0.892 113 S HN 0.415 nan 8.310 nan 0.000 0.529 114 A N 1.976 124.735 122.820 -0.102 0.000 2.123 114 A HA 0.327 4.647 4.320 0.000 0.000 0.214 114 A C 0.747 178.461 177.584 0.218 0.000 1.152 114 A CA 0.306 52.397 52.037 0.089 0.000 0.728 114 A CB -0.581 18.554 19.000 0.224 0.000 0.814 114 A HN 1.087 nan 8.150 nan 0.000 0.464 115 W N 0.000 121.301 121.300 0.001 0.000 2.388 115 W HA 0.000 4.660 4.660 0.000 0.000 0.303 115 W CA 0.000 57.346 57.345 0.001 0.000 1.226 115 W CB 0.000 29.460 29.460 0.001 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535