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 1cdc_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKMKPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.879 174.900 -0.035 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 T N 0.604 115.129 114.554 -0.049 0.000 2.799 5 T HA 0.598 4.948 4.350 0.000 0.000 0.286 5 T C -0.407 174.195 174.700 -0.163 0.000 0.973 5 T CA -0.220 61.780 62.100 -0.167 0.000 1.035 5 T CB 1.705 70.440 68.868 -0.223 0.000 0.932 5 T HN 0.548 nan 8.240 nan 0.000 0.469 6 V N 3.257 123.009 119.914 -0.270 0.000 2.540 6 V HA 0.492 4.612 4.120 0.000 0.000 0.302 6 V C -1.179 174.740 176.094 -0.290 0.000 1.035 6 V CA -1.066 61.151 62.300 -0.139 0.000 0.873 6 V CB 1.571 33.363 31.823 -0.053 0.000 0.992 6 V HN 0.893 nan 8.190 nan 0.000 0.428 7 W N 2.612 123.918 121.300 0.010 0.000 2.475 7 W HA 0.770 5.430 4.660 0.000 0.000 0.317 7 W C 0.480 177.002 176.519 0.005 0.000 1.046 7 W CA -0.375 56.975 57.345 0.007 0.000 1.215 7 W CB 1.917 31.380 29.460 0.005 0.000 1.335 7 W HN 0.775 nan 8.180 nan 0.000 0.471 8 G N 0.617 109.539 108.800 0.203 0.000 2.685 8 G HA2 0.820 4.780 3.960 0.000 0.000 0.298 8 G HA3 0.820 4.780 3.960 0.000 0.000 0.298 8 G C -1.616 173.371 174.900 0.144 0.000 1.277 8 G CA -1.110 44.070 45.100 0.133 0.000 0.986 8 G HN 0.630 nan 8.290 nan 0.000 0.487 9 A N -0.051 122.847 122.820 0.130 0.000 2.331 9 A HA 0.627 4.947 4.320 0.000 0.000 0.320 9 A C -0.382 177.310 177.584 0.180 0.000 1.138 9 A CA -0.597 51.533 52.037 0.155 0.000 0.790 9 A CB 1.349 20.427 19.000 0.130 0.000 1.206 9 A HN 1.011 nan 8.150 nan 0.000 0.470 10 L N 2.780 124.084 121.223 0.136 0.000 2.578 10 L HA 0.385 4.725 4.340 0.000 0.000 0.279 10 L C 1.365 178.258 176.870 0.037 0.000 1.227 10 L CA 2.382 57.268 54.840 0.076 0.000 0.900 10 L CB 0.197 42.291 42.059 0.058 0.000 1.144 10 L HN 1.672 nan 8.230 nan 0.000 0.496 11 G N 2.441 111.204 108.800 -0.062 0.000 2.179 11 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 11 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 11 G C 0.379 175.018 174.900 -0.436 0.000 0.977 11 G CA 0.345 45.313 45.100 -0.221 0.000 0.641 11 G HN 0.828 nan 8.290 nan 0.000 0.533 12 H N -0.097 118.974 119.070 0.002 0.000 2.797 12 H HA 0.628 5.184 4.556 0.000 0.000 0.362 12 H C 0.804 176.129 175.328 -0.006 0.000 1.183 12 H CA -0.075 55.973 56.048 0.000 0.000 1.197 12 H CB 1.391 31.156 29.762 0.006 0.000 1.835 12 H HN 0.365 nan 8.280 nan 0.000 0.567 13 G N 0.128 108.994 108.800 0.109 0.000 2.504 13 G HA2 0.496 4.457 3.960 0.000 0.000 0.288 13 G HA3 0.496 4.457 3.960 0.000 0.000 0.288 13 G C -0.672 174.251 174.900 0.038 0.000 1.182 13 G CA -0.365 44.761 45.100 0.043 0.000 0.894 13 G HN 0.494 nan 8.290 nan 0.000 0.521 14 I N 0.191 120.760 120.570 -0.002 0.000 2.752 14 I HA 0.308 4.478 4.170 0.000 0.000 0.295 14 I C -1.543 174.542 176.117 -0.053 0.000 1.219 14 I CA -1.135 60.157 61.300 -0.012 0.000 1.030 14 I CB 2.384 40.381 38.000 -0.004 0.000 1.259 14 I HN 0.316 nan 8.210 nan 0.000 0.423 15 N N 7.676 126.347 118.700 -0.048 0.000 2.424 15 N HA 0.466 5.206 4.740 0.000 0.000 0.271 15 N C -1.161 174.299 175.510 -0.084 0.000 0.985 15 N CA -0.325 52.678 53.050 -0.079 0.000 0.921 15 N CB 2.152 40.614 38.487 -0.041 0.000 1.149 15 N HN 0.459 nan 8.380 nan 0.000 0.492 16 L N 2.552 123.664 121.223 -0.185 0.000 2.260 16 L HA 0.319 4.659 4.340 0.000 0.000 0.289 16 L C 0.225 177.093 176.870 -0.003 0.000 1.057 16 L CA -0.661 54.095 54.840 -0.140 0.000 0.811 16 L CB 0.408 42.272 42.059 -0.325 0.000 1.184 16 L HN 0.249 nan 8.230 nan 0.000 0.429 17 N N 4.288 123.054 118.700 0.109 0.000 2.514 17 N HA 0.339 5.080 4.740 0.000 0.000 0.277 17 N C -0.139 175.534 175.510 0.272 0.000 1.126 17 N CA -0.350 52.806 53.050 0.177 0.000 0.978 17 N CB 1.874 40.432 38.487 0.119 0.000 1.106 17 N HN 0.442 nan 8.380 nan 0.000 0.461 18 I N 3.147 123.891 120.570 0.291 0.000 2.587 18 I HA 0.057 4.227 4.170 0.000 0.000 0.284 18 I C -1.771 174.440 176.117 0.155 0.000 1.134 18 I CA -1.353 60.042 61.300 0.159 0.000 1.410 18 I CB -0.051 37.962 38.000 0.021 0.000 1.392 18 I HN 0.181 nan 8.210 nan 0.000 0.545 19 P HA 0.047 nan 4.420 nan 0.000 0.271 19 P C -0.402 176.963 177.300 0.108 0.000 1.216 19 P CA -0.110 63.040 63.100 0.084 0.000 0.771 19 P CB 0.225 31.949 31.700 0.040 0.000 0.864 20 N N 0.468 119.231 118.700 0.104 0.000 2.688 20 N HA -0.240 4.500 4.740 0.000 0.000 0.258 20 N C -0.821 174.790 175.510 0.168 0.000 1.016 20 N CA 0.294 53.401 53.050 0.096 0.000 0.747 20 N CB -1.104 37.421 38.487 0.063 0.000 0.895 20 N HN 0.381 nan 8.380 nan 0.000 0.543 21 F N 0.254 120.193 119.950 -0.018 0.000 2.654 21 F HA 0.440 4.968 4.527 0.000 0.000 0.308 21 F C -1.649 174.135 175.800 -0.026 0.000 1.108 21 F CA -0.624 57.358 58.000 -0.029 0.000 0.957 21 F CB 1.603 40.578 39.000 -0.042 0.000 1.309 21 F HN -0.134 nan 8.300 nan 0.000 0.446 22 Q N 4.615 123.781 119.800 -1.057 0.000 2.285 22 Q HA 0.325 4.665 4.340 0.000 0.000 0.269 22 Q C -1.143 174.105 176.000 -1.254 0.000 1.030 22 Q CA -0.976 54.327 55.803 -0.834 0.000 0.788 22 Q CB 2.519 31.020 28.738 -0.395 0.000 1.266 22 Q HN 0.881 nan 8.270 nan 0.000 0.438 23 M N 2.711 121.825 119.600 -0.811 0.000 2.246 23 M HA 0.184 4.665 4.480 0.000 0.000 0.350 23 M C -0.350 175.802 176.300 -0.247 0.000 1.406 23 M CA 0.531 55.584 55.300 -0.411 0.000 1.089 23 M CB 0.265 32.766 32.600 -0.165 0.000 1.782 23 M HN 0.667 nan 8.290 nan 0.000 0.457 24 T N 0.278 114.750 114.554 -0.137 0.000 2.858 24 T HA 0.489 4.839 4.350 0.000 0.000 0.285 24 T C 0.401 175.110 174.700 0.016 0.000 1.052 24 T CA -0.867 61.195 62.100 -0.064 0.000 1.009 24 T CB 0.902 69.731 68.868 -0.066 0.000 1.241 24 T HN 0.569 nan 8.240 nan 0.000 0.542 25 D N 0.351 120.767 120.400 0.027 0.000 2.264 25 D HA -0.048 4.592 4.640 0.000 0.000 0.208 25 D C 1.120 177.462 176.300 0.069 0.000 0.966 25 D CA 0.907 54.940 54.000 0.055 0.000 0.864 25 D CB -0.091 40.733 40.800 0.040 0.000 0.933 25 D HN 0.530 nan 8.370 nan 0.000 0.499 26 D N 0.059 120.495 120.400 0.060 0.000 2.347 26 D HA -0.033 4.607 4.640 0.000 0.000 0.215 26 D C 0.705 177.058 176.300 0.087 0.000 0.976 26 D CA 0.190 54.229 54.000 0.066 0.000 0.884 26 D CB 0.576 41.406 40.800 0.050 0.000 0.915 26 D HN 0.182 nan 8.370 nan 0.000 0.526 27 I N 1.587 122.227 120.570 0.116 0.000 2.352 27 I HA 0.040 4.210 4.170 0.000 0.000 0.290 27 I C 0.884 177.116 176.117 0.191 0.000 1.036 27 I CA -0.013 61.376 61.300 0.148 0.000 1.336 27 I CB 1.333 39.457 38.000 0.207 0.000 1.407 27 I HN -0.272 nan 8.210 nan 0.000 0.497 28 D N 3.663 124.146 120.400 0.139 0.000 2.423 28 D HA 0.109 4.749 4.640 0.000 0.000 0.212 28 D C 0.505 176.899 176.300 0.157 0.000 1.060 28 D CA 0.684 54.770 54.000 0.143 0.000 0.872 28 D CB 0.964 41.810 40.800 0.077 0.000 1.012 28 D HN 0.599 nan 8.370 nan 0.000 0.503 29 E N 0.020 120.302 120.200 0.136 0.000 2.343 29 E HA 0.434 4.784 4.350 0.000 0.000 0.278 29 E C -1.724 174.926 176.600 0.084 0.000 0.910 29 E CA -0.563 55.914 56.400 0.129 0.000 0.757 29 E CB 2.433 32.120 29.700 -0.021 0.000 1.218 29 E HN -0.309 nan 8.360 nan 0.000 0.435 30 V N 3.868 123.861 119.914 0.132 0.000 2.588 30 V HA 0.562 4.682 4.120 0.000 0.000 0.304 30 V C -0.565 175.497 176.094 -0.054 0.000 1.042 30 V CA -0.711 61.555 62.300 -0.057 0.000 0.877 30 V CB 1.811 33.601 31.823 -0.055 0.000 0.996 30 V HN 0.611 nan 8.190 nan 0.000 0.425 31 R N 3.132 123.510 120.500 -0.204 0.000 2.480 31 R HA 0.468 4.808 4.340 0.000 0.000 0.306 31 R C -1.812 174.315 176.300 -0.288 0.000 0.958 31 R CA -0.468 55.542 56.100 -0.151 0.000 0.861 31 R CB 2.205 32.416 30.300 -0.148 0.000 1.171 31 R HN 0.634 nan 8.270 nan 0.000 0.445 32 W N 2.482 123.749 121.300 -0.055 0.000 2.417 32 W HA 0.333 4.994 4.660 0.000 0.000 0.315 32 W C 0.050 176.548 176.519 -0.036 0.000 1.045 32 W CA -0.302 57.016 57.345 -0.046 0.000 1.221 32 W CB 1.509 30.948 29.460 -0.034 0.000 1.309 32 W HN 0.350 nan 8.180 nan 0.000 0.453 33 E N 2.904 123.200 120.200 0.160 0.000 2.336 33 E HA 0.626 4.976 4.350 0.000 0.000 0.267 33 E C -0.740 175.935 176.600 0.125 0.000 0.906 33 E CA -1.548 54.926 56.400 0.124 0.000 0.781 33 E CB 2.712 32.464 29.700 0.088 0.000 1.261 33 E HN 0.481 nan 8.360 nan 0.000 0.436 34 R N 0.298 120.858 120.500 0.100 0.000 2.515 34 R HA 0.601 4.941 4.340 0.000 0.000 0.291 34 R C 0.430 176.764 176.300 0.056 0.000 1.046 34 R CA -0.132 56.013 56.100 0.074 0.000 0.914 34 R CB 1.324 31.664 30.300 0.066 0.000 1.191 34 R HN 0.720 nan 8.270 nan 0.000 0.435 35 G N 1.939 110.764 108.800 0.041 0.000 2.596 35 G HA2 -0.377 3.583 3.960 0.000 0.000 0.304 35 G HA3 -0.377 3.583 3.960 0.000 0.000 0.304 35 G C 0.291 175.213 174.900 0.037 0.000 1.189 35 G CA 0.425 45.543 45.100 0.030 0.000 0.986 35 G HN 0.577 nan 8.290 nan 0.000 0.548 36 S N 1.275 116.996 115.700 0.036 0.000 2.574 36 S HA 0.519 4.989 4.470 0.000 0.000 0.242 36 S C 0.060 174.703 174.600 0.073 0.000 0.982 36 S CA 0.816 59.038 58.200 0.036 0.000 0.977 36 S CB 0.280 63.484 63.200 0.007 0.000 0.814 36 S HN 0.796 nan 8.310 nan 0.000 0.464 37 T N 1.826 116.438 114.554 0.097 0.000 2.824 37 T HA 0.400 4.750 4.350 0.000 0.000 0.282 37 T C -0.601 174.183 174.700 0.140 0.000 0.993 37 T CA -0.444 61.727 62.100 0.119 0.000 0.967 37 T CB 1.650 70.562 68.868 0.075 0.000 0.960 37 T HN 0.173 nan 8.240 nan 0.000 0.441 38 L N 4.218 125.532 121.223 0.152 0.000 2.367 38 L HA 0.308 4.649 4.340 0.000 0.000 0.275 38 L C 0.570 177.471 176.870 0.051 0.000 1.129 38 L CA -0.038 54.834 54.840 0.054 0.000 0.839 38 L CB 0.838 42.825 42.059 -0.120 0.000 1.133 38 L HN 0.554 nan 8.230 nan 0.000 0.453 39 V N 4.604 124.561 119.914 0.072 0.000 2.690 39 V HA 0.378 4.498 4.120 0.000 0.000 0.240 39 V C 0.482 176.609 176.094 0.055 0.000 1.078 39 V CA 0.887 63.225 62.300 0.064 0.000 1.102 39 V CB 0.643 32.513 31.823 0.078 0.000 0.800 39 V HN 0.854 nan 8.190 nan 0.000 0.479 40 A N -0.601 122.280 122.820 0.102 0.000 2.608 40 A HA 0.720 5.040 4.320 0.000 0.000 0.292 40 A C -1.294 176.381 177.584 0.152 0.000 1.066 40 A CA -0.523 51.574 52.037 0.100 0.000 0.676 40 A CB 1.538 20.588 19.000 0.085 0.000 1.277 40 A HN 0.193 nan 8.150 nan 0.000 0.413 41 E N -0.127 120.140 120.200 0.112 0.000 2.317 41 E HA 0.562 4.912 4.350 0.000 0.000 0.270 41 E C -1.821 174.886 176.600 0.178 0.000 0.885 41 E CA -0.528 55.942 56.400 0.117 0.000 0.760 41 E CB 2.611 32.322 29.700 0.018 0.000 1.227 41 E HN 0.557 nan 8.360 nan 0.000 0.434 42 F N 2.468 122.451 119.950 0.056 0.000 2.443 42 F HA 0.487 5.014 4.527 0.000 0.000 0.335 42 F C -0.778 175.035 175.800 0.022 0.000 1.104 42 F CA -0.425 57.606 58.000 0.051 0.000 1.013 42 F CB 0.823 39.870 39.000 0.077 0.000 1.136 42 F HN 0.077 nan 8.300 nan 0.000 0.470 43 K N 5.474 125.498 120.400 -0.627 0.000 2.375 43 K HA 0.306 4.627 4.320 0.000 0.000 0.249 43 K C 0.002 176.155 176.600 -0.746 0.000 0.942 43 K CA -0.835 55.172 56.287 -0.466 0.000 0.806 43 K CB 2.770 35.134 32.500 -0.227 0.000 1.227 43 K HN 0.830 nan 8.250 nan 0.000 0.430 44 R N 0.789 121.070 120.500 -0.365 0.000 2.195 44 R HA 0.085 4.425 4.340 0.000 0.000 0.197 44 R C -0.110 176.127 176.300 -0.106 0.000 0.990 44 R CA 0.617 56.588 56.100 -0.214 0.000 1.048 44 R CB 0.500 30.806 30.300 0.009 0.000 0.997 44 R HN 0.238 nan 8.270 nan 0.000 0.502 45 K N 0.565 120.928 120.400 -0.061 0.000 2.156 45 K HA 0.207 4.527 4.320 0.000 0.000 0.254 45 K C 0.627 177.212 176.600 -0.026 0.000 0.950 45 K CA -0.461 55.814 56.287 -0.020 0.000 0.849 45 K CB 1.520 34.038 32.500 0.029 0.000 1.100 45 K HN 0.038 nan 8.250 nan 0.000 0.434 46 M N 0.505 120.096 119.600 -0.015 0.000 2.156 46 M HA -0.020 4.460 4.480 0.000 0.000 0.264 46 M C 0.676 176.975 176.300 -0.001 0.000 1.067 46 M CA 1.470 56.762 55.300 -0.014 0.000 1.131 46 M CB -0.031 32.563 32.600 -0.010 0.000 1.368 46 M HN 0.291 nan 8.290 nan 0.000 0.416 47 K N 1.592 121.998 120.400 0.010 0.000 2.270 47 K HA 0.211 4.531 4.320 0.000 0.000 0.276 47 K C -2.220 174.403 176.600 0.038 0.000 1.023 47 K CA -1.551 54.745 56.287 0.016 0.000 0.955 47 K CB 0.245 32.752 32.500 0.011 0.000 0.975 47 K HN -0.064 nan 8.250 nan 0.000 0.471 48 P HA -0.029 nan 4.420 nan 0.000 0.268 48 P C -0.510 176.849 177.300 0.098 0.000 1.205 48 P CA -0.212 62.929 63.100 0.068 0.000 0.771 48 P CB 0.282 32.012 31.700 0.049 0.000 0.858 49 F N 3.232 123.181 119.950 -0.003 0.000 2.518 49 F HA 0.320 4.847 4.527 0.000 0.000 0.359 49 F C -0.180 175.623 175.800 0.005 0.000 1.118 49 F CA 0.003 58.003 58.000 0.000 0.000 1.287 49 F CB 0.359 39.354 39.000 -0.008 0.000 1.132 49 F HN 0.156 nan 8.300 nan 0.000 0.587 50 L N 6.756 127.435 121.223 -0.908 0.000 2.482 50 L HA 0.280 4.620 4.340 0.000 0.000 0.269 50 L C 0.498 176.842 176.870 -0.876 0.000 0.967 50 L CA -0.447 54.053 54.840 -0.566 0.000 0.851 50 L CB 1.351 43.273 42.059 -0.228 0.000 1.242 50 L HN 0.790 nan 8.230 nan 0.000 0.404 51 K N 1.924 122.010 120.400 -0.523 0.000 2.044 51 K HA -0.064 4.256 4.320 0.000 0.000 0.210 51 K C 0.363 176.940 176.600 -0.039 0.000 1.049 51 K CA 1.718 57.889 56.287 -0.193 0.000 0.927 51 K CB 0.133 32.671 32.500 0.065 0.000 0.713 51 K HN 0.837 nan 8.250 nan 0.000 0.443 52 S N -4.307 111.462 115.700 0.115 0.000 2.683 52 S HA 0.299 4.769 4.470 0.000 0.000 0.269 52 S C 0.777 175.434 174.600 0.096 0.000 1.165 52 S CA -0.445 57.812 58.200 0.095 0.000 0.840 52 S CB 0.718 63.996 63.200 0.130 0.000 1.169 52 S HN 0.120 nan 8.310 nan 0.000 0.490 53 G N 0.180 108.991 108.800 0.018 0.000 2.559 53 G HA2 0.283 4.243 3.960 0.000 0.000 0.216 53 G HA3 0.283 4.243 3.960 0.000 0.000 0.216 53 G C 1.208 176.057 174.900 -0.085 0.000 1.126 53 G CA 0.743 45.830 45.100 -0.022 0.000 0.778 53 G HN 1.322 nan 8.290 nan 0.000 0.543 54 A N -0.426 122.281 122.820 -0.188 0.000 2.167 54 A HA 0.519 4.839 4.320 0.000 0.000 0.214 54 A C 0.254 177.448 177.584 -0.651 0.000 1.151 54 A CA 0.141 51.918 52.037 -0.433 0.000 0.735 54 A CB -0.088 18.516 19.000 -0.660 0.000 0.802 54 A HN 0.196 nan 8.150 nan 0.000 0.467 55 F N -1.315 118.632 119.950 -0.005 0.000 2.561 55 F HA 0.672 5.200 4.527 0.000 0.000 0.321 55 F C 0.129 175.919 175.800 -0.017 0.000 1.065 55 F CA -1.050 56.948 58.000 -0.004 0.000 0.934 55 F CB 1.557 40.567 39.000 0.016 0.000 1.215 55 F HN 0.096 nan 8.300 nan 0.000 0.471 56 E N 1.692 122.007 120.200 0.190 0.000 2.321 56 E HA 0.505 4.856 4.350 0.000 0.000 0.278 56 E C -1.877 174.773 176.600 0.083 0.000 0.902 56 E CA -0.797 55.660 56.400 0.095 0.000 0.758 56 E CB 2.755 32.481 29.700 0.044 0.000 1.213 56 E HN 0.692 nan 8.360 nan 0.000 0.426 57 I N 4.599 125.203 120.570 0.057 0.000 2.359 57 I HA 0.265 4.436 4.170 0.000 0.000 0.294 57 I C -1.102 175.033 176.117 0.030 0.000 0.987 57 I CA -0.652 60.675 61.300 0.045 0.000 1.225 57 I CB 0.476 38.501 38.000 0.041 0.000 1.366 57 I HN 0.493 nan 8.210 nan 0.000 0.466 58 L N 6.615 127.853 121.223 0.025 0.000 2.488 58 L HA 0.451 4.792 4.340 0.000 0.000 0.249 58 L C 1.485 178.365 176.870 0.016 0.000 1.151 58 L CA 0.404 55.254 54.840 0.017 0.000 0.806 58 L CB 0.570 42.636 42.059 0.012 0.000 1.261 58 L HN 0.765 nan 8.230 nan 0.000 0.484 59 A N 0.700 123.527 122.820 0.012 0.000 2.066 59 A HA -0.107 4.213 4.320 0.000 0.000 0.218 59 A C 1.311 178.903 177.584 0.012 0.000 1.157 59 A CA 1.252 53.296 52.037 0.011 0.000 0.670 59 A CB -0.765 18.240 19.000 0.008 0.000 0.804 59 A HN 0.852 nan 8.150 nan 0.000 0.453 60 N N -1.593 117.114 118.700 0.011 0.000 2.280 60 N HA 0.242 4.983 4.740 0.000 0.000 0.192 60 N C 0.993 176.510 175.510 0.013 0.000 1.109 60 N CA 1.086 54.142 53.050 0.010 0.000 0.855 60 N CB -0.029 38.462 38.487 0.007 0.000 0.974 60 N HN 0.668 nan 8.380 nan 0.000 0.482 61 G N -0.316 108.495 108.800 0.017 0.000 2.176 61 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 61 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 61 G C -0.685 174.226 174.900 0.019 0.000 0.986 61 G CA 0.044 45.157 45.100 0.022 0.000 0.643 61 G HN 0.429 nan 8.290 nan 0.000 0.522 62 D N 0.030 120.438 120.400 0.013 0.000 2.362 62 D HA 0.476 5.116 4.640 0.000 0.000 0.242 62 D C 0.401 176.710 176.300 0.015 0.000 1.132 62 D CA -0.161 53.844 54.000 0.008 0.000 0.907 62 D CB 1.437 42.238 40.800 0.001 0.000 1.195 62 D HN 0.259 nan 8.370 nan 0.000 0.429 63 L N 1.738 122.966 121.223 0.009 0.000 2.275 63 L HA 0.305 4.646 4.340 0.000 0.000 0.288 63 L C -0.240 176.643 176.870 0.020 0.000 1.046 63 L CA -0.338 54.517 54.840 0.025 0.000 0.805 63 L CB 0.787 42.852 42.059 0.011 0.000 1.193 63 L HN 0.219 nan 8.230 nan 0.000 0.426 64 K N 5.472 125.905 120.400 0.054 0.000 2.206 64 K HA 0.575 4.895 4.320 0.000 0.000 0.264 64 K C -1.224 175.417 176.600 0.067 0.000 0.967 64 K CA -0.428 55.879 56.287 0.034 0.000 0.844 64 K CB 0.898 33.409 32.500 0.018 0.000 1.099 64 K HN 0.681 nan 8.250 nan 0.000 0.441 65 I N 5.456 126.031 120.570 0.009 0.000 2.330 65 I HA 0.153 4.323 4.170 0.000 0.000 0.289 65 I C 0.688 176.750 176.117 -0.092 0.000 1.001 65 I CA -0.560 60.706 61.300 -0.056 0.000 1.193 65 I CB 1.652 39.630 38.000 -0.038 0.000 1.345 65 I HN 0.727 nan 8.210 nan 0.000 0.461 66 K N 3.201 123.516 120.400 -0.141 0.000 2.103 66 K HA -0.033 4.287 4.320 0.000 0.000 0.204 66 K C 0.831 177.378 176.600 -0.087 0.000 1.052 66 K CA 0.996 57.221 56.287 -0.103 0.000 0.945 66 K CB 0.107 32.538 32.500 -0.114 0.000 0.722 66 K HN 0.527 nan 8.250 nan 0.000 0.443 67 N N 0.694 119.333 118.700 -0.102 0.000 2.685 67 N HA 0.042 4.782 4.740 0.000 0.000 0.252 67 N C -1.140 174.331 175.510 -0.065 0.000 1.261 67 N CA -0.148 52.860 53.050 -0.070 0.000 0.768 67 N CB 0.639 39.087 38.487 -0.064 0.000 1.304 67 N HN -0.005 nan 8.380 nan 0.000 0.536 68 L N 1.948 123.141 121.223 -0.049 0.000 2.628 68 L HA -0.051 4.290 4.340 0.000 0.000 0.292 68 L C 0.155 177.014 176.870 -0.018 0.000 1.250 68 L CA 1.231 56.053 54.840 -0.030 0.000 0.892 68 L CB 0.419 42.467 42.059 -0.017 0.000 1.138 68 L HN 0.480 nan 8.230 nan 0.000 0.502 69 T N 4.366 118.919 114.554 -0.003 0.000 2.916 69 T HA 0.282 4.633 4.350 0.000 0.000 0.292 69 T C 0.912 175.628 174.700 0.026 0.000 1.055 69 T CA -0.611 61.493 62.100 0.007 0.000 1.009 69 T CB 2.161 71.031 68.868 0.002 0.000 1.118 69 T HN 0.606 nan 8.240 nan 0.000 0.497 70 R N 0.488 121.002 120.500 0.024 0.000 2.115 70 R HA -0.078 4.262 4.340 0.000 0.000 0.230 70 R C 1.447 177.773 176.300 0.043 0.000 1.111 70 R CA 1.500 57.619 56.100 0.031 0.000 0.976 70 R CB -0.038 30.275 30.300 0.022 0.000 0.870 70 R HN 0.582 nan 8.270 nan 0.000 0.445 71 D N 0.062 120.489 120.400 0.045 0.000 2.312 71 D HA -0.113 4.528 4.640 0.000 0.000 0.211 71 D C 0.801 177.155 176.300 0.089 0.000 0.964 71 D CA 0.840 54.874 54.000 0.055 0.000 0.877 71 D CB 0.081 40.908 40.800 0.046 0.000 0.924 71 D HN 0.125 nan 8.370 nan 0.000 0.515 72 D N -0.241 120.227 120.400 0.112 0.000 2.347 72 D HA -0.051 4.589 4.640 0.000 0.000 0.215 72 D C 0.752 177.200 176.300 0.247 0.000 0.976 72 D CA 0.246 54.364 54.000 0.198 0.000 0.884 72 D CB -0.095 40.809 40.800 0.173 0.000 0.915 72 D HN 0.241 nan 8.370 nan 0.000 0.526 73 S N -0.352 115.445 115.700 0.162 0.000 2.603 73 S HA 0.540 5.010 4.470 0.000 0.000 0.268 73 S C 0.602 175.291 174.600 0.149 0.000 1.317 73 S CA 0.300 58.602 58.200 0.169 0.000 1.012 73 S CB 2.079 65.338 63.200 0.097 0.000 0.926 73 S HN 0.331 nan 8.310 nan 0.000 0.539 74 G N 0.588 109.484 108.800 0.161 0.000 2.315 74 G HA2 0.206 4.166 3.960 0.000 0.000 0.296 74 G HA3 0.206 4.166 3.960 0.000 0.000 0.296 74 G C -0.844 174.125 174.900 0.114 0.000 1.289 74 G CA -0.498 44.646 45.100 0.073 0.000 0.996 74 G HN 0.952 nan 8.290 nan 0.000 0.487 75 T N 1.072 115.621 114.554 -0.008 0.000 2.780 75 T HA 0.585 4.935 4.350 0.000 0.000 0.294 75 T C -0.978 173.639 174.700 -0.137 0.000 0.949 75 T CA 0.384 62.492 62.100 0.012 0.000 1.074 75 T CB 0.565 69.425 68.868 -0.013 0.000 0.910 75 T HN 0.396 nan 8.240 nan 0.000 0.501 76 Y N 2.625 122.928 120.300 0.005 0.000 2.352 76 Y HA 0.391 4.942 4.550 0.000 0.000 0.339 76 Y C 0.786 176.681 175.900 -0.008 0.000 0.992 76 Y CA -1.126 56.973 58.100 -0.002 0.000 1.100 76 Y CB 1.206 39.669 38.460 0.006 0.000 1.192 76 Y HN 0.507 nan 8.280 nan 0.000 0.458 77 N N 2.060 120.808 118.700 0.080 0.000 2.400 77 N HA 0.418 5.159 4.740 0.000 0.000 0.288 77 N C -1.449 174.094 175.510 0.054 0.000 1.024 77 N CA -0.492 52.586 53.050 0.047 0.000 0.894 77 N CB 2.857 41.347 38.487 0.005 0.000 1.173 77 N HN 0.412 nan 8.380 nan 0.000 0.487 78 V N 1.907 121.845 119.914 0.040 0.000 2.495 78 V HA 0.566 4.686 4.120 0.000 0.000 0.298 78 V C -0.644 175.450 176.094 -0.001 0.000 1.031 78 V CA -0.016 62.303 62.300 0.030 0.000 0.871 78 V CB 1.661 33.501 31.823 0.030 0.000 0.988 78 V HN 0.678 nan 8.190 nan 0.000 0.432 79 T N 5.740 120.293 114.554 -0.000 0.000 2.848 79 T HA 0.634 4.984 4.350 0.000 0.000 0.285 79 T C -0.956 173.697 174.700 -0.079 0.000 0.995 79 T CA -0.376 61.682 62.100 -0.070 0.000 0.970 79 T CB 1.639 70.486 68.868 -0.036 0.000 0.976 79 T HN 0.561 nan 8.240 nan 0.000 0.441 80 V N 3.713 123.501 119.914 -0.210 0.000 2.487 80 V HA 0.529 4.650 4.120 0.000 0.000 0.298 80 V C -1.397 174.500 176.094 -0.328 0.000 1.028 80 V CA -0.924 61.294 62.300 -0.137 0.000 0.860 80 V CB 1.197 32.978 31.823 -0.070 0.000 0.991 80 V HN 0.826 nan 8.190 nan 0.000 0.427 81 Y N 1.869 122.172 120.300 0.006 0.000 2.393 81 Y HA 0.570 5.121 4.550 0.001 0.000 0.341 81 Y C 0.888 176.792 175.900 0.007 0.000 0.988 81 Y CA -0.623 57.481 58.100 0.007 0.000 1.078 81 Y CB 2.126 40.591 38.460 0.008 0.000 1.203 81 Y HN 0.745 nan 8.280 nan 0.000 0.453 82 S N -0.838 114.944 115.700 0.138 0.000 2.641 82 S HA 0.075 4.545 4.470 0.000 0.000 0.261 82 S C 1.225 175.883 174.600 0.096 0.000 1.257 82 S CA -0.036 58.217 58.200 0.088 0.000 0.983 82 S CB 0.707 63.938 63.200 0.053 0.000 0.990 82 S HN 0.789 nan 8.310 nan 0.000 0.572 83 T N -1.706 112.884 114.554 0.060 0.000 3.007 83 T HA -0.126 4.224 4.350 0.000 0.000 0.270 83 T C 1.052 175.778 174.700 0.043 0.000 1.107 83 T CA 1.262 63.390 62.100 0.046 0.000 1.118 83 T CB -1.194 67.693 68.868 0.031 0.000 0.889 83 T HN 0.884 nan 8.240 nan 0.000 0.506 84 N N 0.217 118.946 118.700 0.049 0.000 2.268 84 N HA 0.365 5.105 4.740 0.000 0.000 0.204 84 N C 1.381 176.927 175.510 0.061 0.000 1.124 84 N CA 0.003 53.079 53.050 0.044 0.000 0.838 84 N CB 0.101 38.609 38.487 0.035 0.000 0.994 84 N HN 0.402 nan 8.380 nan 0.000 0.489 85 G N -0.172 108.683 108.800 0.092 0.000 2.176 85 G HA2 -0.273 3.687 3.960 0.000 0.000 0.253 85 G HA3 -0.273 3.687 3.960 0.000 0.000 0.253 85 G C -0.001 175.031 174.900 0.221 0.000 0.979 85 G CA 0.360 45.541 45.100 0.135 0.000 0.641 85 G HN 0.404 nan 8.290 nan 0.000 0.530 86 T N 0.630 115.276 114.554 0.154 0.000 2.884 86 T HA 0.421 4.772 4.350 0.000 0.000 0.298 86 T C 0.682 175.415 174.700 0.056 0.000 0.998 86 T CA -0.198 61.965 62.100 0.106 0.000 1.124 86 T CB 1.413 70.307 68.868 0.044 0.000 0.931 86 T HN 0.430 nan 8.240 nan 0.000 0.531 87 R N 3.462 123.934 120.500 -0.047 0.000 2.309 87 R HA 0.192 4.532 4.340 0.000 0.000 0.331 87 R C 1.403 177.579 176.300 -0.207 0.000 1.116 87 R CA -0.192 55.695 56.100 -0.354 0.000 0.970 87 R CB -0.334 29.771 30.300 -0.325 0.000 1.024 87 R HN 0.768 nan 8.270 nan 0.000 0.472 88 I N 1.641 122.099 120.570 -0.187 0.000 3.228 88 I HA 0.194 4.364 4.170 0.000 0.000 0.279 88 I C 0.100 176.155 176.117 -0.102 0.000 1.221 88 I CA 0.255 61.493 61.300 -0.104 0.000 1.458 88 I CB 0.254 38.216 38.000 -0.063 0.000 1.105 88 I HN 0.361 nan 8.210 nan 0.000 0.445 89 L N 1.257 122.396 121.223 -0.141 0.000 2.493 89 L HA 0.587 4.928 4.340 0.000 0.000 0.265 89 L C -2.339 174.457 176.870 -0.124 0.000 0.954 89 L CA -0.486 54.292 54.840 -0.103 0.000 0.844 89 L CB 2.286 44.301 42.059 -0.072 0.000 1.302 89 L HN -0.008 nan 8.230 nan 0.000 0.405 90 D N 3.432 123.780 120.400 -0.087 0.000 2.936 90 D HA 0.570 5.210 4.640 0.000 0.000 0.238 90 D C -1.648 174.628 176.300 -0.040 0.000 1.248 90 D CA -0.294 53.663 54.000 -0.072 0.000 0.903 90 D CB 2.021 42.773 40.800 -0.079 0.000 1.544 90 D HN 0.388 nan 8.370 nan 0.000 0.543 91 K N 1.883 122.269 120.400 -0.023 0.000 2.550 91 K HA 0.802 5.122 4.320 0.000 0.000 0.252 91 K C -1.787 174.819 176.600 0.010 0.000 0.943 91 K CA -0.601 55.682 56.287 -0.007 0.000 0.806 91 K CB 1.914 34.412 32.500 -0.004 0.000 1.289 91 K HN 0.333 nan 8.250 nan 0.000 0.435 92 A N 4.923 127.751 122.820 0.013 0.000 2.290 92 A HA 0.719 5.040 4.320 0.000 0.000 0.310 92 A C -0.995 176.615 177.584 0.043 0.000 1.202 92 A CA -0.618 51.437 52.037 0.029 0.000 0.837 92 A CB 0.179 19.189 19.000 0.015 0.000 1.139 92 A HN 0.618 nan 8.150 nan 0.000 0.509 93 L N 2.006 123.276 121.223 0.078 0.000 2.341 93 L HA 0.369 4.710 4.340 0.000 0.000 0.278 93 L C -0.832 176.110 176.870 0.120 0.000 1.005 93 L CA -0.806 54.083 54.840 0.082 0.000 0.818 93 L CB 2.041 44.142 42.059 0.071 0.000 1.259 93 L HN 0.739 nan 8.230 nan 0.000 0.418 94 D N 3.483 123.934 120.400 0.085 0.000 2.359 94 D HA 0.297 4.937 4.640 0.000 0.000 0.230 94 D C -0.858 175.500 176.300 0.096 0.000 1.118 94 D CA -0.379 53.677 54.000 0.094 0.000 0.844 94 D CB 1.217 42.050 40.800 0.056 0.000 1.059 94 D HN 0.158 nan 8.370 nan 0.000 0.493 95 L N 5.231 126.547 121.223 0.155 0.000 2.283 95 L HA 0.429 4.770 4.340 0.000 0.000 0.287 95 L C -0.478 176.449 176.870 0.095 0.000 1.073 95 L CA -0.037 54.869 54.840 0.110 0.000 0.822 95 L CB 0.179 42.310 42.059 0.120 0.000 1.186 95 L HN 0.370 nan 8.230 nan 0.000 0.436 96 R N 5.368 125.901 120.500 0.055 0.000 2.778 96 R HA 0.642 4.982 4.340 0.000 0.000 0.277 96 R C -0.961 175.358 176.300 0.031 0.000 0.977 96 R CA -1.178 54.949 56.100 0.044 0.000 0.950 96 R CB 1.543 31.863 30.300 0.033 0.000 1.165 96 R HN 0.367 nan 8.270 nan 0.000 0.474 97 I N 2.477 123.064 120.570 0.029 0.000 2.472 97 I HA 0.115 4.285 4.170 0.000 0.000 0.290 97 I C 0.842 176.967 176.117 0.014 0.000 1.016 97 I CA -0.815 60.497 61.300 0.020 0.000 1.348 97 I CB 0.870 38.882 38.000 0.020 0.000 1.417 97 I HN 0.564 nan 8.210 nan 0.000 0.521 98 L N 5.354 126.583 121.223 0.009 0.000 2.650 98 L HA 0.033 4.374 4.340 0.000 0.000 0.239 98 L C 0.497 177.371 176.870 0.006 0.000 1.412 98 L CA 0.077 54.921 54.840 0.007 0.000 1.219 98 L CB -0.690 41.371 42.059 0.004 0.000 1.534 98 L HN 0.691 nan 8.230 nan 0.000 0.430 99 E N 0.000 120.205 120.200 0.008 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.404 56.400 0.007 0.000 0.976 99 E CB 0.000 29.704 29.700 0.007 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440