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 3lno_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXSQEAFENK LYANLEAVID PELGVDIVNL GLVYDVTADE NNNAVITXTX DATA SEQUENCE TSIGCPXAGQ IVSDVKKVLS TNVPEVNEIE VNVVWNPPWS KERXSRXAKI DATA SEQUENCE ALGIRD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.597 177.584 0.021 0.000 1.274 0 A CA 0.000 52.048 52.037 0.018 0.000 0.836 0 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 Q N 1.123 120.965 119.800 0.071 0.000 2.170 3 Q HA 0.014 4.356 4.340 0.003 0.000 0.203 3 Q C 1.922 178.007 176.000 0.142 0.000 0.976 3 Q CA 1.629 57.505 55.803 0.121 0.000 0.858 3 Q CB -0.139 28.646 28.738 0.079 0.000 0.907 3 Q HN 0.636 nan 8.270 nan 0.000 0.433 4 E N 0.122 120.373 120.200 0.085 0.000 2.158 4 E HA -0.100 4.252 4.350 0.003 0.000 0.191 4 E C 1.820 178.459 176.600 0.065 0.000 0.982 4 E CA 0.764 57.199 56.400 0.057 0.000 0.823 4 E CB 0.100 29.816 29.700 0.027 0.000 0.766 4 E HN 0.310 nan 8.360 nan 0.000 0.468 5 A N 0.545 123.417 122.820 0.086 0.000 1.930 5 A HA -0.162 4.160 4.320 0.003 0.000 0.217 5 A C 1.899 179.570 177.584 0.145 0.000 1.175 5 A CA 0.926 53.018 52.037 0.091 0.000 0.627 5 A CB -0.667 18.384 19.000 0.084 0.000 0.815 5 A HN 0.367 nan 8.150 nan 0.000 0.443 6 F N 0.829 120.788 119.950 0.014 0.000 2.206 6 F HA -0.009 4.519 4.527 0.002 0.000 0.298 6 F C 2.037 177.855 175.800 0.030 0.000 1.090 6 F CA 1.634 59.645 58.000 0.020 0.000 1.323 6 F CB -0.278 38.731 39.000 0.015 0.000 1.028 6 F HN 0.347 nan 8.300 nan 0.000 0.492 7 E N -0.189 120.008 120.200 -0.004 0.000 2.077 7 E HA -0.261 4.091 4.350 0.003 0.000 0.193 7 E C 1.884 178.449 176.600 -0.057 0.000 0.989 7 E CA 1.378 57.730 56.400 -0.079 0.000 0.800 7 E CB -0.328 29.373 29.700 0.001 0.000 0.746 7 E HN 0.428 nan 8.360 nan 0.000 0.452 8 N N 0.985 119.674 118.700 -0.019 0.000 2.188 8 N HA -0.195 4.547 4.740 0.003 0.000 0.184 8 N C 1.653 177.182 175.510 0.032 0.000 1.018 8 N CA 1.319 54.372 53.050 0.005 0.000 0.858 8 N CB 0.082 38.571 38.487 0.003 0.000 0.989 8 N HN -0.044 nan 8.380 nan 0.000 0.426 9 K N 0.160 120.549 120.400 -0.018 0.000 2.025 9 K HA -0.038 4.284 4.320 0.003 0.000 0.207 9 K C 1.887 178.427 176.600 -0.101 0.000 1.049 9 K CA 1.102 57.367 56.287 -0.037 0.000 0.933 9 K CB -0.158 32.336 32.500 -0.009 0.000 0.714 9 K HN 0.185 nan 8.250 nan 0.000 0.438 10 L N -0.105 120.972 121.223 -0.243 0.000 2.042 10 L HA -0.217 4.125 4.340 0.003 0.000 0.210 10 L C 2.471 179.293 176.870 -0.080 0.000 1.076 10 L CA 1.552 56.254 54.840 -0.231 0.000 0.749 10 L CB -0.679 41.176 42.059 -0.341 0.000 0.893 10 L HN 0.277 nan 8.230 nan 0.000 0.432 11 Y N 0.762 120.984 120.300 -0.130 0.000 2.128 11 Y HA -0.315 4.237 4.550 0.003 0.000 0.284 11 Y C 2.554 178.420 175.900 -0.057 0.000 1.154 11 Y CA 1.477 59.531 58.100 -0.076 0.000 1.149 11 Y CB -0.271 38.157 38.460 -0.053 0.000 0.976 11 Y HN 0.114 nan 8.280 nan 0.000 0.505 12 A N 0.523 123.411 122.820 0.113 0.000 1.917 12 A HA -0.264 4.058 4.320 0.003 0.000 0.219 12 A C 2.064 179.613 177.584 -0.057 0.000 1.182 12 A CA 2.043 54.101 52.037 0.035 0.000 0.633 12 A CB -0.903 18.130 19.000 0.055 0.000 0.819 12 A HN 0.675 nan 8.150 nan 0.000 0.448 13 N N -0.183 118.476 118.700 -0.068 0.000 2.453 13 N HA -0.018 4.723 4.740 0.003 0.000 0.183 13 N C 1.375 176.819 175.510 -0.110 0.000 1.041 13 N CA 0.744 53.748 53.050 -0.077 0.000 0.900 13 N CB -0.175 38.272 38.487 -0.066 0.000 0.961 13 N HN 0.500 nan 8.380 nan 0.000 0.443 14 L N 1.031 122.151 121.223 -0.170 0.000 2.465 14 L HA -0.051 4.291 4.340 0.003 0.000 0.224 14 L C 1.756 178.515 176.870 -0.184 0.000 1.145 14 L CA 0.653 55.374 54.840 -0.198 0.000 0.834 14 L CB -0.208 41.675 42.059 -0.293 0.000 0.944 14 L HN 0.100 nan 8.230 nan 0.000 0.451 15 E N 0.429 120.530 120.200 -0.165 0.000 2.409 15 E HA -0.138 4.214 4.350 0.003 0.000 0.198 15 E C 1.926 178.477 176.600 -0.082 0.000 1.024 15 E CA 0.736 57.066 56.400 -0.116 0.000 0.861 15 E CB 0.067 29.718 29.700 -0.082 0.000 0.788 15 E HN 0.481 nan 8.360 nan 0.000 0.521 16 A N 0.725 123.499 122.820 -0.078 0.000 2.251 16 A HA 0.085 4.406 4.320 0.003 0.000 0.209 16 A C 0.766 178.311 177.584 -0.065 0.000 1.187 16 A CA 0.030 52.031 52.037 -0.060 0.000 0.823 16 A CB 0.448 19.419 19.000 -0.049 0.000 0.846 16 A HN -0.019 nan 8.150 nan 0.000 0.486 17 V N 2.780 122.644 119.914 -0.083 0.000 2.383 17 V HA 0.296 4.417 4.120 0.003 0.000 0.275 17 V C -0.462 175.583 176.094 -0.082 0.000 1.036 17 V CA -0.481 61.770 62.300 -0.082 0.000 0.889 17 V CB 1.128 32.892 31.823 -0.098 0.000 0.985 17 V HN 0.290 nan 8.190 nan 0.000 0.459 18 I N 3.519 124.048 120.570 -0.069 0.000 2.412 18 I HA 0.384 4.555 4.170 0.003 0.000 0.296 18 I C -0.007 176.066 176.117 -0.072 0.000 0.987 18 I CA -0.643 60.619 61.300 -0.064 0.000 1.180 18 I CB 1.691 39.662 38.000 -0.048 0.000 1.340 18 I HN 0.542 nan 8.210 nan 0.000 0.455 19 D N 8.111 128.462 120.400 -0.082 0.000 2.365 19 D HA 0.238 4.879 4.640 0.003 0.000 0.237 19 D C -1.882 174.377 176.300 -0.068 0.000 1.190 19 D CA -1.914 52.031 54.000 -0.092 0.000 0.867 19 D CB 1.910 42.632 40.800 -0.131 0.000 1.050 19 D HN 0.171 nan 8.370 nan 0.000 0.491 20 P HA -0.062 nan 4.420 nan 0.000 0.219 20 P C 0.865 178.143 177.300 -0.037 0.000 1.150 20 P CA 0.806 63.881 63.100 -0.041 0.000 0.814 20 P CB 0.343 32.022 31.700 -0.036 0.000 0.787 21 E N -0.625 119.548 120.200 -0.044 0.000 2.204 21 E HA -0.097 4.255 4.350 0.003 0.000 0.195 21 E C 1.567 178.149 176.600 -0.029 0.000 0.990 21 E CA 0.872 57.251 56.400 -0.035 0.000 0.821 21 E CB -0.292 29.382 29.700 -0.042 0.000 0.750 21 E HN 0.325 nan 8.360 nan 0.000 0.477 22 L N -1.394 119.806 121.223 -0.038 0.000 2.781 22 L HA 0.234 4.575 4.340 0.003 0.000 0.245 22 L C 1.269 178.131 176.870 -0.014 0.000 1.118 22 L CA 0.240 55.067 54.840 -0.023 0.000 0.918 22 L CB 0.660 42.698 42.059 -0.035 0.000 1.246 22 L HN 0.217 nan 8.230 nan 0.000 0.526 23 G N 1.275 110.061 108.800 -0.023 0.000 2.153 23 G HA2 -0.238 3.723 3.960 0.003 0.000 0.252 23 G HA3 -0.238 3.723 3.960 0.003 0.000 0.252 23 G C -0.027 174.864 174.900 -0.015 0.000 0.994 23 G CA 0.390 45.480 45.100 -0.017 0.000 0.698 23 G HN 0.151 nan 8.290 nan 0.000 0.521 24 V N 0.505 120.407 119.914 -0.021 0.000 2.823 24 V HA 0.576 4.698 4.120 0.003 0.000 0.312 24 V C 0.206 176.278 176.094 -0.036 0.000 1.072 24 V CA -0.419 61.872 62.300 -0.015 0.000 0.937 24 V CB 2.087 33.914 31.823 0.007 0.000 1.013 24 V HN 0.539 nan 8.190 nan 0.000 0.430 25 D N 1.930 122.309 120.400 -0.036 0.000 2.339 25 D HA 0.216 4.857 4.640 0.003 0.000 0.245 25 D C 1.287 177.544 176.300 -0.073 0.000 1.115 25 D CA -0.375 53.589 54.000 -0.060 0.000 0.917 25 D CB 0.877 41.640 40.800 -0.061 0.000 1.192 25 D HN 0.578 nan 8.370 nan 0.000 0.428 26 I N -0.800 119.707 120.570 -0.105 0.000 2.454 26 I HA -0.209 3.962 4.170 0.003 0.000 0.254 26 I C 1.356 177.413 176.117 -0.101 0.000 1.156 26 I CA 0.558 61.784 61.300 -0.123 0.000 1.433 26 I CB -0.343 37.565 38.000 -0.153 0.000 1.082 26 I HN 0.279 nan 8.210 nan 0.000 0.432 27 V N 2.440 122.272 119.914 -0.136 0.000 2.244 27 V HA -0.266 3.856 4.120 0.003 0.000 0.244 27 V C 2.199 178.298 176.094 0.008 0.000 1.042 27 V CA 2.684 64.895 62.300 -0.148 0.000 1.006 27 V CB -1.139 30.513 31.823 -0.286 0.000 0.641 27 V HN 0.470 nan 8.190 nan 0.000 0.446 28 N N -0.186 118.522 118.700 0.013 0.000 2.381 28 N HA -0.034 4.708 4.740 0.003 0.000 0.182 28 N C 1.634 177.213 175.510 0.116 0.000 1.025 28 N CA 0.706 53.796 53.050 0.066 0.000 0.888 28 N CB -0.154 38.359 38.487 0.044 0.000 0.965 28 N HN 0.366 nan 8.380 nan 0.000 0.438 29 L N -0.643 120.644 121.223 0.108 0.000 2.376 29 L HA 0.041 4.382 4.340 0.003 0.000 0.219 29 L C 1.020 178.137 176.870 0.411 0.000 1.133 29 L CA 0.472 55.441 54.840 0.214 0.000 0.816 29 L CB -0.380 41.700 42.059 0.035 0.000 0.933 29 L HN 0.344 nan 8.230 nan 0.000 0.449 30 G N -0.201 108.770 108.800 0.285 0.000 2.149 30 G HA2 -0.272 3.690 3.960 0.003 0.000 0.235 30 G HA3 -0.272 3.690 3.960 0.003 0.000 0.235 30 G C 0.640 175.785 174.900 0.408 0.000 1.018 30 G CA 0.179 45.499 45.100 0.367 0.000 0.728 30 G HN 0.324 nan 8.290 nan 0.000 0.508 31 L N -0.625 120.684 121.223 0.143 0.000 2.509 31 L HA 0.178 4.520 4.340 0.003 0.000 0.222 31 L C 1.034 177.806 176.870 -0.162 0.000 1.123 31 L CA 0.307 55.100 54.840 -0.078 0.000 0.856 31 L CB 0.260 42.171 42.059 -0.247 0.000 0.985 31 L HN 0.178 nan 8.230 nan 0.000 0.456 32 V N -0.075 119.855 119.914 0.027 0.000 2.348 32 V HA 0.081 4.203 4.120 0.003 0.000 0.270 32 V C 0.561 176.848 176.094 0.321 0.000 1.037 32 V CA -0.359 61.978 62.300 0.063 0.000 0.872 32 V CB 0.771 32.631 31.823 0.061 0.000 1.002 32 V HN 0.129 nan 8.190 nan 0.000 0.464 33 Y N 1.174 121.514 120.300 0.067 0.000 2.436 33 Y HA 0.291 4.842 4.550 0.002 0.000 0.288 33 Y C 0.985 176.916 175.900 0.052 0.000 1.112 33 Y CA 0.045 58.182 58.100 0.061 0.000 1.220 33 Y CB 0.347 38.823 38.460 0.027 0.000 1.073 33 Y HN 0.582 nan 8.280 nan 0.000 0.552 34 D N -1.406 119.121 120.400 0.211 0.000 2.736 34 D HA 0.457 5.098 4.640 0.003 0.000 0.223 34 D C -1.603 174.757 176.300 0.100 0.000 1.231 34 D CA -0.221 53.851 54.000 0.121 0.000 0.818 34 D CB 2.589 43.442 40.800 0.088 0.000 1.587 34 D HN -0.294 nan 8.370 nan 0.000 0.463 35 V N 2.074 122.035 119.914 0.079 0.000 2.577 35 V HA 0.675 4.796 4.120 0.003 0.000 0.303 35 V C -0.287 175.826 176.094 0.032 0.000 1.042 35 V CA -0.621 61.714 62.300 0.058 0.000 0.872 35 V CB 1.805 33.681 31.823 0.089 0.000 0.998 35 V HN 0.744 nan 8.190 nan 0.000 0.423 36 T N 1.611 116.183 114.554 0.030 0.000 2.881 36 T HA 0.895 5.246 4.350 0.003 0.000 0.290 36 T C -0.544 174.194 174.700 0.063 0.000 1.000 36 T CA -0.491 61.634 62.100 0.041 0.000 0.978 36 T CB 1.991 70.881 68.868 0.036 0.000 0.997 36 T HN 1.064 nan 8.240 nan 0.000 0.443 37 A N 2.842 125.724 122.820 0.104 0.000 2.355 37 A HA 0.822 5.144 4.320 0.003 0.000 0.324 37 A C -0.382 177.277 177.584 0.125 0.000 1.117 37 A CA -0.895 51.246 52.037 0.173 0.000 0.785 37 A CB 1.016 20.253 19.000 0.396 0.000 1.254 37 A HN 0.995 nan 8.150 nan 0.000 0.453 38 D N 0.014 120.474 120.400 0.099 0.000 2.437 38 D HA 0.212 4.854 4.640 0.003 0.000 0.259 38 D C 1.022 177.338 176.300 0.026 0.000 1.118 38 D CA -0.144 53.888 54.000 0.053 0.000 1.017 38 D CB 0.356 41.177 40.800 0.036 0.000 1.120 38 D HN 0.596 nan 8.370 nan 0.000 0.541 39 E N 0.090 120.292 120.200 0.002 0.000 2.331 39 E HA -0.243 4.108 4.350 0.003 0.000 0.199 39 E C 0.082 176.650 176.600 -0.054 0.000 1.008 39 E CA 0.789 57.172 56.400 -0.029 0.000 0.843 39 E CB -0.390 29.297 29.700 -0.022 0.000 0.761 39 E HN 0.357 nan 8.360 nan 0.000 0.507 40 N N 1.328 120.008 118.700 -0.032 0.000 2.383 40 N HA -0.020 4.722 4.740 0.003 0.000 0.192 40 N C -0.314 175.167 175.510 -0.049 0.000 1.141 40 N CA 0.243 53.270 53.050 -0.038 0.000 0.851 40 N CB -0.057 38.423 38.487 -0.013 0.000 0.976 40 N HN 0.133 nan 8.380 nan 0.000 0.465 41 N N 0.832 119.489 118.700 -0.071 0.000 2.714 41 N HA -0.166 4.575 4.740 0.003 0.000 0.250 41 N C -1.017 174.576 175.510 0.139 0.000 1.117 41 N CA 0.589 53.608 53.050 -0.052 0.000 0.719 41 N CB -1.547 36.768 38.487 -0.287 0.000 1.081 41 N HN 0.355 nan 8.380 nan 0.000 0.557 42 N N 0.428 119.191 118.700 0.104 0.000 2.529 42 N HA 0.528 5.270 4.740 0.003 0.000 0.278 42 N C 0.140 175.731 175.510 0.134 0.000 1.146 42 N CA 0.219 53.330 53.050 0.102 0.000 0.980 42 N CB 1.252 39.773 38.487 0.057 0.000 1.124 42 N HN 0.305 nan 8.380 nan 0.000 0.458 43 A N 1.219 124.101 122.820 0.103 0.000 2.365 43 A HA 0.630 4.951 4.320 0.003 0.000 0.318 43 A C -0.689 176.916 177.584 0.033 0.000 1.091 43 A CA -0.644 51.436 52.037 0.073 0.000 0.763 43 A CB 1.111 20.133 19.000 0.036 0.000 1.248 43 A HN 0.362 nan 8.150 nan 0.000 0.442 44 V N 3.741 123.670 119.914 0.025 0.000 2.409 44 V HA 0.366 4.487 4.120 0.003 0.000 0.291 44 V C -0.711 175.384 176.094 0.002 0.000 1.020 44 V CA -0.465 61.840 62.300 0.010 0.000 0.848 44 V CB 1.282 33.113 31.823 0.014 0.000 0.990 44 V HN 0.682 nan 8.190 nan 0.000 0.430 45 I N 4.199 124.759 120.570 -0.015 0.000 2.330 45 I HA 0.442 4.614 4.170 0.003 0.000 0.289 45 I C 0.636 176.730 176.117 -0.039 0.000 1.001 45 I CA 0.174 61.461 61.300 -0.022 0.000 1.193 45 I CB 1.102 39.074 38.000 -0.048 0.000 1.345 45 I HN 0.535 nan 8.210 nan 0.000 0.461 51 S N 0.509 116.274 115.700 0.109 0.000 2.588 51 S HA 0.733 5.205 4.470 0.003 0.000 0.269 51 S C -1.080 173.547 174.600 0.045 0.000 1.157 51 S CA -1.043 57.233 58.200 0.126 0.000 0.824 51 S CB 1.581 64.818 63.200 0.062 0.000 1.126 51 S HN 0.743 nan 8.310 nan 0.000 0.464 52 I N 1.753 122.169 120.570 -0.257 0.000 2.648 52 I HA 0.497 4.669 4.170 0.003 0.000 0.284 52 I C 1.280 177.250 176.117 -0.244 0.000 1.153 52 I CA 1.801 62.739 61.300 -0.603 0.000 1.426 52 I CB 0.256 37.699 38.000 -0.927 0.000 1.381 52 I HN 1.469 nan 8.210 nan 0.000 0.571 53 G N 4.504 113.214 108.800 -0.150 0.000 2.157 53 G HA2 -0.293 3.668 3.960 0.003 0.000 0.248 53 G HA3 -0.293 3.668 3.960 0.003 0.000 0.248 53 G C 0.492 175.382 174.900 -0.018 0.000 0.979 53 G CA -0.008 45.052 45.100 -0.066 0.000 0.650 53 G HN 1.006 nan 8.290 nan 0.000 0.529 54 C N 2.824 122.132 119.300 0.013 0.000 2.592 54 C HA 0.525 4.987 4.460 0.003 0.000 0.408 54 C C -0.076 174.919 174.990 0.008 0.000 1.436 54 C CA -0.939 58.084 59.018 0.010 0.000 1.595 54 C CB -0.393 27.356 27.740 0.014 0.000 2.487 54 C HN 0.481 nan 8.230 nan 0.000 0.610 58 G N 0.420 109.215 108.800 -0.007 0.000 2.408 58 G HA2 -0.134 3.828 3.960 0.003 0.000 0.217 58 G HA3 -0.134 3.828 3.960 0.003 0.000 0.217 58 G C 1.464 176.350 174.900 -0.023 0.000 1.150 58 G CA 1.615 46.709 45.100 -0.012 0.000 0.776 58 G HN 0.719 nan 8.290 nan 0.000 0.542 59 Q N -0.027 119.758 119.800 -0.025 0.000 2.119 59 Q HA -0.026 4.315 4.340 0.003 0.000 0.201 59 Q C 2.417 178.392 176.000 -0.043 0.000 0.972 59 Q CA 1.109 56.894 55.803 -0.031 0.000 0.847 59 Q CB -0.281 28.439 28.738 -0.029 0.000 0.903 59 Q HN 0.509 nan 8.270 nan 0.000 0.433 60 I N 0.318 120.857 120.570 -0.053 0.000 2.226 60 I HA -0.260 3.912 4.170 0.003 0.000 0.245 60 I C 2.265 178.338 176.117 -0.073 0.000 1.100 60 I CA 0.803 62.061 61.300 -0.071 0.000 1.374 60 I CB -0.200 37.745 38.000 -0.091 0.000 1.057 60 I HN 0.112 nan 8.210 nan 0.000 0.413 61 V N 0.208 120.081 119.914 -0.067 0.000 2.255 61 V HA -0.307 3.815 4.120 0.003 0.000 0.247 61 V C 2.545 178.608 176.094 -0.051 0.000 1.051 61 V CA 2.286 64.547 62.300 -0.065 0.000 1.018 61 V CB -0.726 31.063 31.823 -0.057 0.000 0.641 61 V HN 0.392 nan 8.190 nan 0.000 0.445 62 S N 0.039 115.715 115.700 -0.040 0.000 2.359 62 S HA -0.281 4.191 4.470 0.003 0.000 0.223 62 S C 1.755 176.333 174.600 -0.037 0.000 1.039 62 S CA 1.931 60.111 58.200 -0.033 0.000 1.042 62 S CB -0.563 62.620 63.200 -0.027 0.000 0.915 62 S HN 0.629 nan 8.310 nan 0.000 0.439 63 D N 0.825 121.199 120.400 -0.043 0.000 2.149 63 D HA -0.062 4.580 4.640 0.003 0.000 0.198 63 D C 1.999 178.267 176.300 -0.053 0.000 0.990 63 D CA 0.635 54.608 54.000 -0.046 0.000 0.839 63 D CB -0.587 40.182 40.800 -0.052 0.000 0.948 63 D HN 0.189 nan 8.370 nan 0.000 0.460 64 V N 0.917 120.794 119.914 -0.063 0.000 2.332 64 V HA -0.259 3.863 4.120 0.003 0.000 0.248 64 V C 2.265 178.326 176.094 -0.054 0.000 1.055 64 V CA 1.688 63.946 62.300 -0.069 0.000 1.038 64 V CB -0.278 31.497 31.823 -0.080 0.000 0.651 64 V HN 0.225 nan 8.190 nan 0.000 0.450 65 K N -0.302 120.071 120.400 -0.044 0.000 2.103 65 K HA -0.154 4.168 4.320 0.003 0.000 0.204 65 K C 2.292 178.877 176.600 -0.025 0.000 1.052 65 K CA 1.092 57.361 56.287 -0.031 0.000 0.945 65 K CB -0.171 32.314 32.500 -0.025 0.000 0.722 65 K HN 0.326 nan 8.250 nan 0.000 0.443 66 K N 1.166 121.550 120.400 -0.027 0.000 2.001 66 K HA -0.113 4.209 4.320 0.003 0.000 0.208 66 K C 2.066 178.652 176.600 -0.023 0.000 1.048 66 K CA 1.139 57.413 56.287 -0.022 0.000 0.932 66 K CB -0.018 32.468 32.500 -0.023 0.000 0.715 66 K HN -0.084 nan 8.250 nan 0.000 0.437 67 V N 2.004 121.898 119.914 -0.032 0.000 2.295 67 V HA -0.267 3.855 4.120 0.003 0.000 0.246 67 V C 2.375 178.449 176.094 -0.033 0.000 1.049 67 V CA 1.635 63.914 62.300 -0.035 0.000 1.024 67 V CB -0.320 31.474 31.823 -0.049 0.000 0.648 67 V HN 0.327 nan 8.190 nan 0.000 0.447 68 L N 0.562 121.763 121.223 -0.038 0.000 2.056 68 L HA -0.141 4.201 4.340 0.003 0.000 0.207 68 L C 2.684 179.549 176.870 -0.008 0.000 1.078 68 L CA 1.904 56.724 54.840 -0.035 0.000 0.749 68 L CB -0.827 41.204 42.059 -0.047 0.000 0.901 68 L HN 0.548 nan 8.230 nan 0.000 0.433 69 S N -1.720 113.978 115.700 -0.003 0.000 2.423 69 S HA -0.121 4.351 4.470 0.003 0.000 0.231 69 S C 1.854 176.461 174.600 0.011 0.000 1.014 69 S CA 1.374 59.581 58.200 0.011 0.000 0.965 69 S CB -0.556 62.649 63.200 0.007 0.000 0.785 69 S HN 0.355 nan 8.310 nan 0.000 0.495 70 T N 2.688 117.243 114.554 0.001 0.000 2.770 70 T HA 0.095 4.446 4.350 0.003 0.000 0.258 70 T C 1.554 176.258 174.700 0.006 0.000 1.039 70 T CA 1.176 63.278 62.100 0.002 0.000 1.143 70 T CB -0.396 68.469 68.868 -0.005 0.000 0.866 70 T HN 0.382 nan 8.240 nan 0.000 0.428 71 N N 0.828 119.529 118.700 0.000 0.000 2.424 71 N HA 0.067 4.809 4.740 0.003 0.000 0.178 71 N C -0.072 175.447 175.510 0.015 0.000 1.060 71 N CA 0.255 53.306 53.050 0.002 0.000 0.901 71 N CB 0.350 38.830 38.487 -0.011 0.000 0.979 71 N HN 0.193 nan 8.380 nan 0.000 0.451 72 V N 2.365 122.293 119.914 0.024 0.000 2.266 72 V HA 0.221 4.342 4.120 0.003 0.000 0.266 72 V C -1.730 174.415 176.094 0.085 0.000 1.036 72 V CA -1.199 61.137 62.300 0.061 0.000 0.828 72 V CB 1.746 33.599 31.823 0.049 0.000 1.081 72 V HN -0.111 nan 8.190 nan 0.000 0.449 73 P HA -0.172 nan 4.420 nan 0.000 0.217 73 P C 1.134 178.477 177.300 0.070 0.000 1.148 73 P CA 1.279 64.412 63.100 0.055 0.000 0.834 73 P CB 0.363 32.087 31.700 0.039 0.000 0.783 74 E N -0.897 119.367 120.200 0.107 0.000 2.371 74 E HA -0.008 4.343 4.350 0.003 0.000 0.194 74 E C 0.708 177.381 176.600 0.122 0.000 1.012 74 E CA 0.055 56.504 56.400 0.080 0.000 0.860 74 E CB -0.802 28.921 29.700 0.038 0.000 0.811 74 E HN 0.165 nan 8.360 nan 0.000 0.502 75 V N 0.144 120.214 119.914 0.261 0.000 2.872 75 V HA 0.046 4.167 4.120 0.003 0.000 0.307 75 V C 0.623 176.794 176.094 0.129 0.000 1.072 75 V CA -0.530 61.945 62.300 0.291 0.000 1.148 75 V CB 0.826 32.784 31.823 0.226 0.000 0.954 75 V HN -0.017 nan 8.190 nan 0.000 0.490 76 N N 1.534 120.296 118.700 0.103 0.000 2.063 76 N HA 0.142 4.884 4.740 0.003 0.000 0.238 76 N C 0.453 175.995 175.510 0.052 0.000 1.094 76 N CA -0.050 53.034 53.050 0.056 0.000 1.128 76 N CB -0.227 38.280 38.487 0.034 0.000 1.498 76 N HN 0.909 nan 8.380 nan 0.000 0.563 77 E N 0.880 121.108 120.200 0.046 0.000 2.366 77 E HA 0.287 4.639 4.350 0.003 0.000 0.266 77 E C -0.758 175.865 176.600 0.039 0.000 1.051 77 E CA -0.007 56.413 56.400 0.034 0.000 0.884 77 E CB 0.569 30.284 29.700 0.025 0.000 1.006 77 E HN 0.247 nan 8.360 nan 0.000 0.417 78 I N 3.834 124.418 120.570 0.022 0.000 2.468 78 I HA 0.153 4.325 4.170 0.003 0.000 0.284 78 I C -0.455 175.662 176.117 0.000 0.000 1.038 78 I CA -0.486 60.822 61.300 0.012 0.000 1.083 78 I CB 1.630 39.631 38.000 0.002 0.000 1.223 78 I HN 0.470 nan 8.210 nan 0.000 0.443 79 E N 6.316 126.515 120.200 -0.002 0.000 2.195 79 E HA 0.672 5.024 4.350 0.003 0.000 0.271 79 E C -1.484 175.101 176.600 -0.025 0.000 0.923 79 E CA -0.848 55.545 56.400 -0.012 0.000 0.790 79 E CB 2.724 32.420 29.700 -0.006 0.000 1.155 79 E HN 0.226 nan 8.360 nan 0.000 0.402 80 V N 3.227 123.119 119.914 -0.038 0.000 2.350 80 V HA 0.227 4.349 4.120 0.003 0.000 0.285 80 V C -0.821 175.230 176.094 -0.071 0.000 1.014 80 V CA -1.060 61.204 62.300 -0.060 0.000 0.831 80 V CB 0.951 32.732 31.823 -0.070 0.000 1.000 80 V HN 0.639 nan 8.190 nan 0.000 0.433 81 N N 3.970 122.623 118.700 -0.078 0.000 2.414 81 N HA 0.385 5.127 4.740 0.003 0.000 0.256 81 N C -0.476 174.936 175.510 -0.164 0.000 1.029 81 N CA -0.187 52.808 53.050 -0.092 0.000 0.948 81 N CB 2.007 40.457 38.487 -0.061 0.000 1.102 81 N HN 0.376 nan 8.380 nan 0.000 0.496 82 V N 2.715 122.499 119.914 -0.216 0.000 2.407 82 V HA 0.450 4.572 4.120 0.003 0.000 0.278 82 V C 0.562 176.340 176.094 -0.527 0.000 1.037 82 V CA -0.685 61.376 62.300 -0.398 0.000 0.900 82 V CB 1.271 32.850 31.823 -0.406 0.000 0.983 82 V HN 0.445 nan 8.190 nan 0.000 0.459 83 V N 1.497 121.013 119.914 -0.663 0.000 3.141 83 V HA 0.646 4.768 4.120 0.003 0.000 0.312 83 V C -0.710 174.937 176.094 -0.745 0.000 1.157 83 V CA -0.803 61.164 62.300 -0.554 0.000 1.041 83 V CB 2.292 34.017 31.823 -0.164 0.000 1.071 83 V HN 0.839 nan 8.190 nan 0.000 0.441 84 W N -0.562 120.780 121.300 0.070 0.000 2.714 84 W HA 0.480 5.141 4.660 0.003 0.000 0.353 84 W C 0.572 177.171 176.519 0.134 0.000 0.999 84 W CA -0.211 57.185 57.345 0.085 0.000 1.629 84 W CB 0.661 30.154 29.460 0.056 0.000 1.106 84 W HN 0.536 nan 8.180 nan 0.000 0.545 85 N N 1.878 120.751 118.700 0.288 0.000 2.295 85 N HA 0.252 4.994 4.740 0.003 0.000 0.293 85 N C -2.548 173.095 175.510 0.220 0.000 1.040 85 N CA -1.060 52.132 53.050 0.236 0.000 0.840 85 N CB 2.438 41.026 38.487 0.168 0.000 1.468 85 N HN -0.327 nan 8.380 nan 0.000 0.478 86 P HA 0.243 nan 4.420 nan 0.000 0.272 86 P C -2.769 174.703 177.300 0.286 0.000 1.230 86 P CA -0.831 62.354 63.100 0.142 0.000 0.788 86 P CB -0.062 31.646 31.700 0.013 0.000 0.949 87 P HA 0.032 nan 4.420 nan 0.000 0.275 87 P C -0.422 177.083 177.300 0.342 0.000 1.227 87 P CA -0.318 62.971 63.100 0.315 0.000 0.781 87 P CB 0.542 32.373 31.700 0.219 0.000 0.906 88 W N 3.999 125.440 121.300 0.235 0.000 2.170 88 W HA 0.266 4.928 4.660 0.002 0.000 0.342 88 W C -0.088 176.510 176.519 0.132 0.000 1.294 88 W CA 1.175 58.639 57.345 0.199 0.000 1.246 88 W CB 0.522 30.070 29.460 0.147 0.000 1.156 88 W HN 0.523 nan 8.180 nan 0.000 0.572 89 S N 3.432 118.638 115.700 -0.825 0.000 2.651 89 S HA 0.313 4.785 4.470 0.003 0.000 0.279 89 S C 0.353 173.957 174.600 -1.660 0.000 1.148 89 S CA -0.579 57.022 58.200 -0.998 0.000 0.837 89 S CB 1.815 64.765 63.200 -0.417 0.000 1.138 89 S HN 0.677 nan 8.310 nan 0.000 0.478 90 K N 0.324 120.055 120.400 -1.115 0.000 2.360 90 K HA -0.048 4.273 4.320 0.003 0.000 0.201 90 K C 0.946 177.325 176.600 -0.368 0.000 1.046 90 K CA 1.448 57.333 56.287 -0.670 0.000 0.945 90 K CB -0.373 31.991 32.500 -0.227 0.000 0.750 90 K HN 0.723 nan 8.250 nan 0.000 0.464 91 E N 0.966 120.953 120.200 -0.356 0.000 2.268 91 E HA -0.059 4.292 4.350 0.003 0.000 0.195 91 E C 0.570 177.075 176.600 -0.159 0.000 0.995 91 E CA 0.441 56.723 56.400 -0.197 0.000 0.836 91 E CB 0.090 29.693 29.700 -0.162 0.000 0.763 91 E HN 0.332 nan 8.360 nan 0.000 0.491 98 K N 0.590 121.020 120.400 0.051 0.000 2.057 98 K HA 0.058 4.380 4.320 0.003 0.000 0.207 98 K C 1.649 178.268 176.600 0.031 0.000 1.049 98 K CA 1.758 58.069 56.287 0.040 0.000 0.931 98 K CB -0.250 32.266 32.500 0.027 0.000 0.714 98 K HN 0.599 nan 8.250 nan 0.000 0.440 99 I N 0.968 121.555 120.570 0.028 0.000 2.179 99 I HA -0.278 3.894 4.170 0.003 0.000 0.242 99 I C 2.530 178.661 176.117 0.023 0.000 1.088 99 I CA 1.121 62.434 61.300 0.022 0.000 1.357 99 I CB -0.371 37.641 38.000 0.019 0.000 1.051 99 I HN 0.157 nan 8.210 nan 0.000 0.409 100 A N 0.764 123.600 122.820 0.027 0.000 1.902 100 A HA -0.140 4.181 4.320 0.003 0.000 0.217 100 A C 2.212 179.812 177.584 0.028 0.000 1.181 100 A CA 1.234 53.286 52.037 0.025 0.000 0.623 100 A CB -0.639 18.377 19.000 0.026 0.000 0.818 100 A HN 0.323 nan 8.150 nan 0.000 0.443 101 L N -0.459 120.786 121.223 0.037 0.000 2.291 101 L HA -0.084 4.258 4.340 0.003 0.000 0.214 101 L C 2.599 179.489 176.870 0.033 0.000 1.120 101 L CA 1.583 56.448 54.840 0.041 0.000 0.799 101 L CB -1.715 40.380 42.059 0.061 0.000 0.925 101 L HN 0.506 nan 8.230 nan 0.000 0.446 102 G N -0.313 108.503 108.800 0.028 0.000 2.443 102 G HA2 -0.178 3.783 3.960 0.003 0.000 0.219 102 G HA3 -0.178 3.783 3.960 0.003 0.000 0.219 102 G C 1.503 176.414 174.900 0.018 0.000 1.131 102 G CA 0.285 45.398 45.100 0.021 0.000 0.775 102 G HN 0.232 nan 8.290 nan 0.000 0.547 103 I N -0.353 120.227 120.570 0.018 0.000 3.790 103 I HA 0.183 4.354 4.170 0.003 0.000 0.305 103 I C 0.816 176.941 176.117 0.015 0.000 1.253 103 I CA 0.292 61.601 61.300 0.015 0.000 1.355 103 I CB -0.091 37.917 38.000 0.013 0.000 1.137 103 I HN 0.049 nan 8.210 nan 0.000 0.435 104 R N 2.827 123.337 120.500 0.017 0.000 3.171 104 R HA 0.250 4.592 4.340 0.003 0.000 0.241 104 R C -0.470 175.841 176.300 0.018 0.000 1.421 104 R CA -0.230 55.879 56.100 0.016 0.000 1.444 104 R CB 0.071 30.381 30.300 0.016 0.000 1.247 104 R HN 0.283 nan 8.270 nan 0.000 0.636 105 D N 0.000 120.410 120.400 0.017 0.000 6.856 105 D HA 0.000 4.642 4.640 0.003 0.000 0.175 105 D CA 0.000 54.011 54.000 0.018 0.000 0.868 105 D CB 0.000 40.810 40.800 0.017 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683