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 3oi1_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.208 63.200 0.013 0.000 0.593 9 G N 2.045 110.840 108.800 -0.009 0.000 2.825 9 G HA2 0.447 4.407 3.960 0.000 0.000 0.100 9 G HA3 0.447 4.407 3.960 0.000 0.000 0.100 9 G C -0.402 174.491 174.900 -0.012 0.000 1.195 9 G CA 0.710 45.809 45.100 -0.003 0.000 1.317 9 G HN 0.488 nan 8.290 nan 0.000 0.632 10 K N -3.072 117.323 120.400 -0.010 0.000 1.590 10 K HA -0.102 4.218 4.320 0.000 0.000 0.192 10 K C 1.297 177.895 176.600 -0.004 0.000 2.413 10 K CA 0.577 56.847 56.287 -0.027 0.000 1.241 10 K CB -0.565 31.915 32.500 -0.032 0.000 2.675 10 K HN 0.793 nan 8.250 nan 0.000 0.314 11 R N 0.014 120.534 120.500 0.034 0.000 4.010 11 R HA -0.185 4.155 4.340 0.000 0.000 0.264 11 R C -1.526 174.826 176.300 0.087 0.000 0.283 11 R CA 2.108 58.261 56.100 0.089 0.000 0.943 11 R CB -2.932 27.462 30.300 0.157 0.000 0.975 11 R HN 0.386 nan 8.270 nan 0.000 0.569 12 P HA 0.040 nan 4.420 nan 0.000 0.217 12 P C 1.691 179.047 177.300 0.094 0.000 1.150 12 P CA 1.546 64.705 63.100 0.098 0.000 0.832 12 P CB -0.072 31.706 31.700 0.131 0.000 0.787 13 I N -2.401 118.178 120.570 0.014 0.000 2.803 13 I HA 0.111 4.281 4.170 0.000 0.000 0.227 13 I C 0.288 176.385 176.117 -0.035 0.000 1.053 13 I CA 0.688 61.948 61.300 -0.066 0.000 1.413 13 I CB 0.244 38.026 38.000 -0.364 0.000 1.247 13 I HN -0.224 nan 8.210 nan 0.000 0.423 14 V N -0.451 119.427 119.914 -0.060 0.000 2.475 14 V HA 0.272 4.392 4.120 0.000 0.000 0.290 14 V C -0.300 175.756 176.094 -0.062 0.000 1.795 14 V CA -0.525 61.748 62.300 -0.045 0.000 0.802 14 V CB 0.455 32.260 31.823 -0.030 0.000 1.314 14 V HN 0.834 nan 8.190 nan 0.000 0.350 15 A N 3.657 126.448 122.820 -0.049 0.000 2.251 15 A HA 0.709 5.029 4.320 0.000 0.000 0.277 15 A C 0.189 177.722 177.584 -0.085 0.000 1.313 15 A CA 0.612 52.613 52.037 -0.059 0.000 0.813 15 A CB 0.053 19.027 19.000 -0.043 0.000 1.210 15 A HN 1.538 nan 8.150 nan 0.000 0.509 16 N N -1.363 117.266 118.700 -0.117 0.000 2.265 16 N HA 0.494 5.234 4.740 0.000 0.000 0.300 16 N C -0.767 174.602 175.510 -0.236 0.000 1.148 16 N CA 0.144 53.086 53.050 -0.179 0.000 0.772 16 N CB 1.911 40.256 38.487 -0.236 0.000 1.434 16 N HN 0.711 nan 8.380 nan 0.000 0.481 17 S N 0.177 115.741 115.700 -0.227 0.000 2.767 17 S HA 0.669 5.139 4.470 0.000 0.000 0.300 17 S C -0.233 174.273 174.600 -0.156 0.000 1.123 17 S CA -0.707 57.400 58.200 -0.155 0.000 0.992 17 S CB 0.611 63.758 63.200 -0.088 0.000 1.138 17 S HN 0.456 nan 8.310 nan 0.000 0.550 18 I N 1.195 121.738 120.570 -0.045 0.000 2.354 18 I HA 0.431 4.601 4.170 0.000 0.000 0.292 18 I C -0.023 176.105 176.117 0.018 0.000 0.989 18 I CA -0.030 61.286 61.300 0.026 0.000 1.188 18 I CB 1.392 39.432 38.000 0.067 0.000 1.342 18 I HN 0.652 nan 8.210 nan 0.000 0.457 19 Q N 5.190 125.010 119.800 0.032 0.000 2.377 19 Q HA 0.594 4.934 4.340 0.000 0.000 0.271 19 Q C -0.594 175.425 176.000 0.032 0.000 1.077 19 Q CA -1.183 54.632 55.803 0.022 0.000 0.820 19 Q CB 2.377 31.122 28.738 0.011 0.000 1.347 19 Q HN 0.336 nan 8.270 nan 0.000 0.444 20 R N 0.935 121.449 120.500 0.022 0.000 2.577 20 R HA 0.324 4.664 4.340 0.000 0.000 0.269 20 R C 0.831 177.143 176.300 0.019 0.000 1.084 20 R CA -0.348 55.765 56.100 0.021 0.000 1.163 20 R CB 0.521 30.830 30.300 0.015 0.000 1.100 20 R HN 0.562 nan 8.270 nan 0.000 0.547 21 R N 0.258 120.769 120.500 0.018 0.000 2.072 21 R HA 0.124 4.464 4.340 0.000 0.000 0.214 21 R C -0.005 176.301 176.300 0.011 0.000 1.168 21 R CA 1.079 57.188 56.100 0.015 0.000 1.020 21 R CB -0.577 29.732 30.300 0.015 0.000 0.914 21 R HN 0.964 nan 8.270 nan 0.000 0.449 22 G N 4.090 112.896 108.800 0.010 0.000 2.487 22 G HA2 -0.205 3.755 3.960 0.000 0.000 0.243 22 G HA3 -0.205 3.755 3.960 0.000 0.000 0.243 22 G C -0.671 174.233 174.900 0.007 0.000 0.918 22 G CA 0.012 45.117 45.100 0.008 0.000 1.260 22 G HN 0.058 nan 8.290 nan 0.000 0.408 23 K N 1.206 121.609 120.400 0.006 0.000 2.206 23 K HA 0.571 4.891 4.320 0.000 0.000 0.268 23 K C 0.783 177.386 176.600 0.005 0.000 1.111 23 K CA 0.323 56.613 56.287 0.005 0.000 0.955 23 K CB 1.006 33.509 32.500 0.005 0.000 1.406 23 K HN 0.914 nan 8.250 nan 0.000 0.427 24 A N 3.287 126.110 122.820 0.004 0.000 2.340 24 A HA 0.410 4.730 4.320 0.000 0.000 0.268 24 A C 0.107 177.693 177.584 0.003 0.000 1.100 24 A CA -0.350 51.689 52.037 0.004 0.000 0.803 24 A CB 0.534 19.536 19.000 0.004 0.000 1.043 24 A HN 0.628 nan 8.150 nan 0.000 0.488 25 K N 1.458 121.860 120.400 0.003 0.000 2.501 25 K HA 0.703 5.023 4.320 0.000 0.000 0.252 25 K C -1.196 175.405 176.600 0.002 0.000 0.934 25 K CA -0.687 55.602 56.287 0.003 0.000 0.797 25 K CB 1.757 34.259 32.500 0.003 0.000 1.270 25 K HN 1.097 nan 8.250 nan 0.000 0.431 26 R N 1.286 121.787 120.500 0.002 0.000 3.559 26 R HA 0.075 4.415 4.340 0.000 0.000 0.272 26 R C -0.779 175.522 176.300 0.002 0.000 0.931 26 R CA -0.615 55.486 56.100 0.002 0.000 0.813 26 R CB -0.792 29.509 30.300 0.002 0.000 1.389 26 R HN 0.566 nan 8.270 nan 0.000 0.528 27 E N -0.316 119.885 120.200 0.002 0.000 2.025 27 E HA 0.432 4.782 4.350 0.000 0.000 0.198 27 E C 0.987 177.588 176.600 0.002 0.000 0.955 27 E CA 1.339 57.740 56.400 0.002 0.000 0.862 27 E CB -0.093 29.608 29.700 0.001 0.000 0.837 27 E HN 0.839 nan 8.360 nan 0.000 0.488 28 G N -2.651 106.150 108.800 0.002 0.000 4.616 28 G HA2 0.272 4.232 3.960 0.000 0.000 0.214 28 G HA3 0.272 4.232 3.960 0.000 0.000 0.214 28 G C 0.839 175.740 174.900 0.001 0.000 0.653 28 G CA 0.311 45.412 45.100 0.002 0.000 0.816 28 G HN 0.671 nan 8.290 nan 0.000 0.601 29 G N -0.738 108.063 108.800 0.001 0.000 2.184 29 G HA2 -0.146 3.814 3.960 0.000 0.000 0.264 29 G HA3 -0.146 3.814 3.960 0.000 0.000 0.264 29 G C 0.314 175.214 174.900 0.001 0.000 0.975 29 G CA 0.722 45.823 45.100 0.001 0.000 0.642 29 G HN 1.381 nan 8.290 nan 0.000 0.536 30 V N 0.750 120.665 119.914 0.001 0.000 2.313 30 V HA 0.692 4.812 4.120 0.000 0.000 0.262 30 V C 0.912 177.007 176.094 0.001 0.000 1.011 30 V CA 0.638 62.938 62.300 0.001 0.000 0.858 30 V CB 0.180 32.003 31.823 0.001 0.000 1.104 30 V HN 1.942 nan 8.190 nan 0.000 0.456 31 G N 4.452 113.252 108.800 0.001 0.000 2.390 31 G HA2 -0.084 3.876 3.960 0.000 0.000 0.202 31 G HA3 -0.084 3.876 3.960 0.000 0.000 0.202 31 G C -0.322 174.578 174.900 0.001 0.000 1.210 31 G CA -0.275 44.825 45.100 0.001 0.000 1.271 31 G HN 0.444 nan 8.290 nan 0.000 0.543 32 K N 0.685 121.085 120.400 0.001 0.000 2.359 32 K HA 0.534 4.854 4.320 0.000 0.000 0.261 32 K C 1.132 177.733 176.600 0.001 0.000 1.050 32 K CA -0.236 56.052 56.287 0.001 0.000 1.053 32 K CB 0.802 33.303 32.500 0.001 0.000 1.492 32 K HN 0.767 nan 8.250 nan 0.000 0.640 33 K N 0.037 120.438 120.400 0.001 0.000 2.863 33 K HA 0.137 4.457 4.320 0.000 0.000 0.315 33 K C -0.214 176.387 176.600 0.002 0.000 1.051 33 K CA -0.210 56.078 56.287 0.001 0.000 1.028 33 K CB 0.068 32.569 32.500 0.001 0.000 1.129 33 K HN 0.459 nan 8.250 nan 0.000 0.459 34 T N -0.399 114.156 114.554 0.002 0.000 3.709 34 T HA 0.216 4.566 4.350 0.000 0.000 0.378 34 T C -1.834 172.867 174.700 0.002 0.000 1.352 34 T CA -0.489 61.612 62.100 0.002 0.000 1.144 34 T CB 0.891 69.760 68.868 0.002 0.000 1.289 34 T HN 0.921 nan 8.240 nan 0.000 0.476 35 T N 1.453 116.008 114.554 0.002 0.000 2.881 35 T HA 0.718 5.068 4.350 0.000 0.000 0.290 35 T C 0.550 175.252 174.700 0.003 0.000 1.000 35 T CA -0.258 61.844 62.100 0.002 0.000 0.978 35 T CB 1.537 70.406 68.868 0.002 0.000 0.997 35 T HN 1.082 nan 8.240 nan 0.000 0.443 36 G N 3.536 112.338 108.800 0.003 0.000 2.396 36 G HA2 0.388 4.348 3.960 0.000 0.000 0.292 36 G HA3 0.388 4.348 3.960 0.000 0.000 0.292 36 G C 0.846 175.748 174.900 0.003 0.000 1.106 36 G CA -0.599 44.503 45.100 0.003 0.000 1.055 36 G HN 0.745 nan 8.290 nan 0.000 0.424 37 I N 1.389 121.961 120.570 0.003 0.000 2.546 37 I HA 0.022 4.192 4.170 0.000 0.000 0.255 37 I C 1.156 177.275 176.117 0.004 0.000 1.163 37 I CA 1.085 62.387 61.300 0.003 0.000 1.457 37 I CB 0.051 38.053 38.000 0.003 0.000 1.092 37 I HN 0.426 nan 8.210 nan 0.000 0.434 38 S N 0.606 116.309 115.700 0.004 0.000 2.388 38 S HA 0.169 4.639 4.470 0.000 0.000 0.279 38 S C -0.724 173.880 174.600 0.006 0.000 0.987 38 S CA -0.819 57.384 58.200 0.005 0.000 0.993 38 S CB 0.332 63.534 63.200 0.004 0.000 1.207 38 S HN 0.130 nan 8.310 nan 0.000 0.425 39 K N 3.395 123.799 120.400 0.006 0.000 2.368 39 K HA 0.364 4.684 4.320 0.000 0.000 0.282 39 K C 0.091 176.697 176.600 0.009 0.000 1.035 39 K CA -0.489 55.803 56.287 0.008 0.000 0.973 39 K CB 0.540 33.044 32.500 0.008 0.000 0.957 39 K HN 0.442 nan 8.250 nan 0.000 0.474 40 R N 2.729 123.236 120.500 0.012 0.000 2.584 40 R HA 0.190 4.530 4.340 0.000 0.000 0.276 40 R C -1.132 175.179 176.300 0.019 0.000 1.046 40 R CA -0.774 55.334 56.100 0.012 0.000 0.906 40 R CB 1.247 31.554 30.300 0.010 0.000 1.215 40 R HN 0.553 nan 8.270 nan 0.000 0.449 41 R N 2.641 123.153 120.500 0.021 0.000 2.442 41 R HA 0.129 4.469 4.340 0.000 0.000 0.291 41 R C 0.055 176.384 176.300 0.048 0.000 1.069 41 R CA 0.050 56.171 56.100 0.034 0.000 1.022 41 R CB 0.515 30.834 30.300 0.032 0.000 0.976 41 R HN 0.631 nan 8.270 nan 0.000 0.443 42 Q N 2.284 122.129 119.800 0.074 0.000 2.433 42 Q HA 0.303 4.643 4.340 0.000 0.000 0.279 42 Q C -1.548 174.565 176.000 0.188 0.000 1.105 42 Q CA -0.795 55.068 55.803 0.099 0.000 0.815 42 Q CB 1.869 30.647 28.738 0.066 0.000 1.403 42 Q HN 0.473 nan 8.270 nan 0.000 0.435 43 Y N 3.164 123.464 120.300 -0.001 0.000 2.328 43 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 43 Y C -2.206 173.693 175.900 -0.002 0.000 0.966 43 Y CA -2.249 55.850 58.100 -0.002 0.000 1.136 43 Y CB 1.722 40.181 38.460 -0.002 0.000 1.170 43 Y HN 0.367 nan 8.280 nan 0.000 0.470 44 P HA 0.221 nan 4.420 nan 0.000 0.266 44 P C -0.980 176.221 177.300 -0.165 0.000 1.567 44 P CA -0.384 62.667 63.100 -0.081 0.000 1.077 44 P CB 0.602 32.263 31.700 -0.065 0.000 1.396 45 N N 3.071 121.698 118.700 -0.122 0.000 2.513 45 N HA 0.118 4.858 4.740 0.000 0.000 0.268 45 N C 0.530 175.988 175.510 -0.088 0.000 1.180 45 N CA -0.176 52.798 53.050 -0.127 0.000 0.948 45 N CB 0.809 39.272 38.487 -0.041 0.000 1.083 45 N HN 0.224 nan 8.380 nan 0.000 0.455 46 L N 0.576 121.742 121.223 -0.095 0.000 2.482 46 L HA 0.102 4.442 4.340 0.000 0.000 0.273 46 L C 1.183 178.023 176.870 -0.050 0.000 1.228 46 L CA 0.141 54.936 54.840 -0.075 0.000 0.827 46 L CB -0.023 41.984 42.059 -0.086 0.000 1.099 46 L HN 0.334 nan 8.230 nan 0.000 0.494 47 Q N 1.362 121.137 119.800 -0.041 0.000 3.026 47 Q HA 0.028 4.368 4.340 0.000 0.000 0.258 47 Q C 0.359 176.350 176.000 -0.014 0.000 1.388 47 Q CA -0.073 55.718 55.803 -0.021 0.000 1.000 47 Q CB 0.272 29.002 28.738 -0.013 0.000 1.634 47 Q HN 0.603 nan 8.270 nan 0.000 0.571 48 K N 0.730 121.123 120.400 -0.011 0.000 2.186 48 K HA -0.026 4.294 4.320 0.000 0.000 0.214 48 K C -0.010 176.597 176.600 0.013 0.000 0.868 48 K CA 0.737 57.023 56.287 -0.002 0.000 0.986 48 K CB -0.344 32.157 32.500 0.003 0.000 0.837 48 K HN 0.281 nan 8.250 nan 0.000 0.719 49 V N -1.439 118.487 119.914 0.021 0.000 3.441 49 V HA -0.192 3.928 4.120 0.000 0.000 0.493 49 V C -0.252 175.868 176.094 0.043 0.000 0.682 49 V CA 0.556 62.874 62.300 0.031 0.000 2.041 49 V CB -0.587 31.256 31.823 0.032 0.000 2.480 49 V HN 0.686 nan 8.190 nan 0.000 0.505 50 R N 1.653 122.182 120.500 0.048 0.000 2.474 50 R HA 0.804 5.144 4.340 0.000 0.000 0.295 50 R C -1.065 175.279 176.300 0.072 0.000 0.980 50 R CA -0.615 55.520 56.100 0.057 0.000 0.934 50 R CB 1.858 32.183 30.300 0.042 0.000 1.101 50 R HN 0.684 nan 8.270 nan 0.000 0.469 51 V N 4.569 124.537 119.914 0.090 0.000 2.419 51 V HA 0.412 4.532 4.120 0.000 0.000 0.287 51 V C -0.446 175.700 176.094 0.088 0.000 1.017 51 V CA -0.875 61.475 62.300 0.084 0.000 0.844 51 V CB 1.383 33.235 31.823 0.048 0.000 1.011 51 V HN 0.749 nan 8.190 nan 0.000 0.429 52 R N 2.945 123.480 120.500 0.059 0.000 2.204 52 R HA 0.669 5.009 4.340 0.000 0.000 0.341 52 R C -0.529 175.788 176.300 0.029 0.000 1.035 52 R CA -0.198 55.929 56.100 0.045 0.000 0.887 52 R CB 1.776 32.097 30.300 0.034 0.000 1.114 52 R HN 0.554 nan 8.270 nan 0.000 0.473 53 V N 1.420 121.349 119.914 0.026 0.000 3.166 53 V HA 0.814 4.934 4.120 0.000 0.000 0.317 53 V C -0.895 175.212 176.094 0.022 0.000 1.136 53 V CA -0.777 61.515 62.300 -0.013 0.000 1.035 53 V CB 2.132 33.879 31.823 -0.127 0.000 1.110 53 V HN 0.759 nan 8.190 nan 0.000 0.450 54 A N 1.979 124.813 122.820 0.023 0.000 2.586 54 A HA 0.654 4.974 4.320 0.000 0.000 0.320 54 A C 0.668 178.270 177.584 0.029 0.000 1.281 54 A CA 0.225 52.279 52.037 0.027 0.000 0.775 54 A CB 0.692 19.708 19.000 0.027 0.000 1.122 54 A HN 1.226 nan 8.150 nan 0.000 0.470 55 G N 0.013 108.832 108.800 0.033 0.000 2.426 55 G HA2 0.202 4.162 3.960 0.000 0.000 0.214 55 G HA3 0.202 4.162 3.960 0.000 0.000 0.214 55 G C 1.044 175.956 174.900 0.019 0.000 1.156 55 G CA 1.136 46.254 45.100 0.030 0.000 0.802 55 G HN 0.566 nan 8.290 nan 0.000 0.534 56 Q N -0.842 118.967 119.800 0.014 0.000 1.906 56 Q HA 0.252 4.592 4.340 0.000 0.000 0.173 56 Q C -0.701 175.302 176.000 0.004 0.000 0.547 56 Q CA -0.040 55.767 55.803 0.006 0.000 0.613 56 Q CB 0.656 29.393 28.738 -0.002 0.000 1.757 56 Q HN 0.143 nan 8.270 nan 0.000 0.235 57 E N 1.188 121.384 120.200 -0.006 0.000 3.037 57 E HA 0.394 4.744 4.350 0.000 0.000 0.220 57 E C -0.597 175.986 176.600 -0.028 0.000 1.142 57 E CA -0.036 56.358 56.400 -0.009 0.000 0.888 57 E CB 0.857 30.551 29.700 -0.010 0.000 1.329 57 E HN 0.386 nan 8.360 nan 0.000 0.409 58 I N 1.051 121.606 120.570 -0.025 0.000 2.433 58 I HA 0.289 4.459 4.170 0.000 0.000 0.292 58 I C -0.028 176.051 176.117 -0.064 0.000 1.001 58 I CA -0.604 60.650 61.300 -0.076 0.000 1.119 58 I CB 2.122 40.073 38.000 -0.082 0.000 1.289 58 I HN -0.033 nan 8.210 nan 0.000 0.438 59 T N 6.262 120.735 114.554 -0.136 0.000 2.756 59 T HA 0.494 4.844 4.350 0.000 0.000 0.290 59 T C -0.481 174.102 174.700 -0.195 0.000 0.985 59 T CA -0.246 61.805 62.100 -0.082 0.000 0.955 59 T CB 0.308 69.144 68.868 -0.053 0.000 0.930 59 T HN 0.106 nan 8.240 nan 0.000 0.451 60 F N 2.325 122.247 119.950 -0.047 0.000 2.399 60 F HA 0.458 4.985 4.527 0.000 0.000 0.334 60 F C 1.191 176.977 175.800 -0.024 0.000 1.097 60 F CA -1.041 56.936 58.000 -0.038 0.000 1.076 60 F CB 1.046 40.016 39.000 -0.050 0.000 1.162 60 F HN 0.281 nan 8.300 nan 0.000 0.495 61 R N 3.842 124.425 120.500 0.139 0.000 2.937 61 R HA 0.487 4.827 4.340 0.000 0.000 0.264 61 R C -1.560 174.793 176.300 0.089 0.000 1.334 61 R CA -0.065 56.084 56.100 0.082 0.000 1.516 61 R CB 0.436 30.757 30.300 0.036 0.000 1.187 61 R HN 0.630 nan 8.270 nan 0.000 0.609 62 V N 1.826 121.800 119.914 0.100 0.000 3.096 62 V HA 0.569 4.689 4.120 0.000 0.000 0.319 62 V C 0.039 176.149 176.094 0.027 0.000 1.082 62 V CA -0.507 61.833 62.300 0.067 0.000 1.022 62 V CB 1.791 33.656 31.823 0.070 0.000 1.103 62 V HN 0.694 nan 8.190 nan 0.000 0.455 63 A N 4.487 127.296 122.820 -0.018 0.000 3.091 63 A HA 0.626 4.946 4.320 0.000 0.000 0.264 63 A C 0.904 178.481 177.584 -0.012 0.000 1.673 63 A CA 0.217 52.226 52.037 -0.048 0.000 1.362 63 A CB -1.245 17.672 19.000 -0.137 0.000 1.137 63 A HN 2.041 nan 8.150 nan 0.000 0.617 64 A N 1.096 123.933 122.820 0.028 0.000 1.700 64 A HA 0.107 4.427 4.320 0.000 0.000 0.334 64 A C 1.307 178.923 177.584 0.054 0.000 0.978 64 A CA 1.484 53.549 52.037 0.047 0.000 1.490 64 A CB -1.063 17.959 19.000 0.036 0.000 0.700 64 A HN 2.332 nan 8.150 nan 0.000 0.210 65 S N 0.413 116.172 115.700 0.098 0.000 4.424 65 S HA -0.075 4.395 4.470 0.000 0.000 0.062 65 S C 0.450 175.237 174.600 0.312 0.000 0.840 65 S CA 0.652 58.941 58.200 0.148 0.000 1.089 65 S CB -1.110 62.159 63.200 0.115 0.000 0.540 65 S HN 1.008 nan 8.310 nan 0.000 0.778 66 H N 0.779 119.852 119.070 0.005 0.000 2.785 66 H HA 0.377 4.933 4.556 0.000 0.000 0.268 66 H C 1.256 176.584 175.328 0.001 0.000 1.153 66 H CA 0.280 56.326 56.048 -0.003 0.000 1.111 66 H CB 0.334 30.088 29.762 -0.013 0.000 1.633 66 H HN 0.354 nan 8.280 nan 0.000 0.576 67 I N 2.163 122.816 120.570 0.139 0.000 2.118 67 I HA -0.223 3.947 4.170 0.000 0.000 0.241 67 I C -0.495 175.734 176.117 0.186 0.000 1.070 67 I CA 1.200 62.583 61.300 0.138 0.000 1.327 67 I CB -1.821 36.274 38.000 0.158 0.000 1.034 67 I HN 0.205 nan 8.210 nan 0.000 0.405 68 P HA -0.282 nan 4.420 nan 0.000 0.219 68 P C 1.648 178.994 177.300 0.077 0.000 1.161 68 P CA 1.942 65.100 63.100 0.097 0.000 0.909 68 P CB -0.051 31.649 31.700 0.001 0.000 0.793 69 K N 0.025 120.423 120.400 -0.005 0.000 2.074 69 K HA -0.128 4.192 4.320 0.000 0.000 0.209 69 K C 2.098 178.629 176.600 -0.115 0.000 1.048 69 K CA 1.301 57.553 56.287 -0.060 0.000 0.926 69 K CB -1.293 31.160 32.500 -0.078 0.000 0.713 69 K HN -0.104 nan 8.250 nan 0.000 0.444 70 V N 0.195 120.003 119.914 -0.177 0.000 2.250 70 V HA -0.332 3.788 4.120 0.000 0.000 0.250 70 V C 1.989 177.851 176.094 -0.387 0.000 1.060 70 V CA 2.252 64.262 62.300 -0.483 0.000 1.030 70 V CB -0.691 30.808 31.823 -0.540 0.000 0.643 70 V HN 0.304 nan 8.190 nan 0.000 0.445 71 Y N 0.028 120.227 120.300 -0.168 0.000 2.145 71 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 71 Y C 2.699 178.546 175.900 -0.088 0.000 1.145 71 Y CA 1.828 59.866 58.100 -0.103 0.000 1.148 71 Y CB -0.416 38.005 38.460 -0.065 0.000 0.981 71 Y HN 0.251 nan 8.280 nan 0.000 0.507 72 E N 0.560 120.796 120.200 0.060 0.000 2.171 72 E HA -0.233 4.117 4.350 0.000 0.000 0.197 72 E C 2.101 178.689 176.600 -0.019 0.000 0.997 72 E CA 1.032 57.439 56.400 0.012 0.000 0.810 72 E CB -0.299 29.394 29.700 -0.012 0.000 0.738 72 E HN 0.499 nan 8.360 nan 0.000 0.467 73 L N 0.062 121.245 121.223 -0.067 0.000 2.017 73 L HA -0.186 4.154 4.340 0.000 0.000 0.208 73 L C 2.613 179.461 176.870 -0.038 0.000 1.073 73 L CA 0.792 55.590 54.840 -0.071 0.000 0.745 73 L CB -0.328 41.642 42.059 -0.148 0.000 0.894 73 L HN 0.088 nan 8.230 nan 0.000 0.432 74 V N -0.083 119.798 119.914 -0.054 0.000 2.392 74 V HA -0.283 3.837 4.120 0.000 0.000 0.249 74 V C 1.257 177.360 176.094 0.016 0.000 1.059 74 V CA 1.529 63.822 62.300 -0.012 0.000 1.051 74 V CB -0.409 31.400 31.823 -0.023 0.000 0.658 74 V HN 0.414 nan 8.190 nan 0.000 0.455 75 E N 0.714 120.926 120.200 0.020 0.000 2.594 75 E HA 0.090 4.440 4.350 0.000 0.000 0.300 75 E C -0.274 176.333 176.600 0.012 0.000 1.568 75 E CA -0.103 56.310 56.400 0.021 0.000 1.811 75 E CB -0.005 29.710 29.700 0.025 0.000 1.458 75 E HN 0.324 nan 8.360 nan 0.000 0.470 76 R N 0.571 121.078 120.500 0.012 0.000 2.468 76 R HA 0.349 4.689 4.340 0.000 0.000 0.302 76 R C -0.817 175.492 176.300 0.015 0.000 1.041 76 R CA -0.646 55.461 56.100 0.012 0.000 0.899 76 R CB 1.435 31.741 30.300 0.011 0.000 1.167 76 R HN 0.030 nan 8.270 nan 0.000 0.483 77 A N 3.326 126.155 122.820 0.014 0.000 3.094 77 A HA 0.224 4.544 4.320 0.000 0.000 0.288 77 A C 0.482 178.073 177.584 0.012 0.000 1.519 77 A CA -0.453 51.592 52.037 0.014 0.000 1.227 77 A CB -0.050 18.958 19.000 0.013 0.000 1.175 77 A HN 0.524 nan 8.150 nan 0.000 0.568 78 K N 1.206 121.615 120.400 0.014 0.000 2.522 78 K HA 0.198 4.518 4.320 0.000 0.000 0.194 78 K C 0.953 177.559 176.600 0.011 0.000 1.026 78 K CA 0.419 56.713 56.287 0.012 0.000 1.119 78 K CB 0.147 32.655 32.500 0.014 0.000 0.856 78 K HN 0.852 nan 8.250 nan 0.000 0.513 79 G N 2.053 110.860 108.800 0.012 0.000 2.528 79 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 79 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 79 G C -0.519 174.387 174.900 0.009 0.000 0.143 79 G CA 0.164 45.270 45.100 0.010 0.000 1.122 79 G HN 0.277 nan 8.290 nan 0.000 0.525 80 L N 2.470 123.698 121.223 0.009 0.000 2.580 80 L HA 0.290 4.630 4.340 0.000 0.000 0.266 80 L C 0.817 177.690 176.870 0.005 0.000 0.955 80 L CA -1.118 53.726 54.840 0.007 0.000 0.886 80 L CB 1.585 43.648 42.059 0.007 0.000 1.263 80 L HN 0.548 nan 8.230 nan 0.000 0.406 81 K N 1.088 121.491 120.400 0.004 0.000 2.191 81 K HA 0.096 4.416 4.320 0.000 0.000 0.244 81 K C 0.083 176.683 176.600 0.000 0.000 1.083 81 K CA -0.567 55.721 56.287 0.002 0.000 0.800 81 K CB 0.369 32.870 32.500 0.002 0.000 1.088 81 K HN 0.239 nan 8.250 nan 0.000 0.525 82 L N 0.754 121.976 121.223 -0.001 0.000 2.517 82 L HA -0.173 4.167 4.340 0.000 0.000 0.294 82 L C 0.779 177.645 176.870 -0.007 0.000 1.264 82 L CA 1.405 56.242 54.840 -0.004 0.000 0.839 82 L CB 0.195 42.251 42.059 -0.005 0.000 1.098 82 L HN 0.848 nan 8.230 nan 0.000 0.525 83 E N 0.338 120.531 120.200 -0.011 0.000 2.267 83 E HA 0.189 4.539 4.350 0.000 0.000 0.186 83 E C 0.772 177.360 176.600 -0.021 0.000 0.954 83 E CA 0.947 57.338 56.400 -0.014 0.000 1.414 83 E CB -0.315 29.376 29.700 -0.014 0.000 2.698 83 E HN 0.872 nan 8.360 nan 0.000 0.927 84 G N 1.717 110.503 108.800 -0.023 0.000 2.779 84 G HA2 -0.402 3.558 3.960 0.000 0.000 0.230 84 G HA3 -0.402 3.558 3.960 0.000 0.000 0.230 84 G C 0.991 175.864 174.900 -0.044 0.000 1.243 84 G CA 0.771 45.853 45.100 -0.030 0.000 0.769 84 G HN 0.222 nan 8.290 nan 0.000 0.516 85 L N 1.304 122.500 121.223 -0.045 0.000 1.932 85 L HA 0.078 4.418 4.340 0.000 0.000 0.213 85 L C 2.738 179.573 176.870 -0.058 0.000 1.108 85 L CA 2.850 57.653 54.840 -0.063 0.000 0.778 85 L CB -1.524 40.504 42.059 -0.052 0.000 0.891 85 L HN 1.578 nan 8.230 nan 0.000 0.436 86 S N -1.273 114.405 115.700 -0.036 0.000 3.350 86 S HA -0.119 4.351 4.470 0.000 0.000 0.341 86 S C -1.514 173.075 174.600 -0.018 0.000 1.176 86 S CA 0.911 59.099 58.200 -0.019 0.000 0.972 86 S CB -2.061 61.134 63.200 -0.009 0.000 0.953 86 S HN 0.424 nan 8.310 nan 0.000 0.565 87 P HA 0.213 nan 4.420 nan 0.000 0.225 87 P C 1.573 178.871 177.300 -0.004 0.000 1.142 87 P CA 0.485 63.545 63.100 -0.067 0.000 0.894 87 P CB 0.072 31.639 31.700 -0.221 0.000 0.895 88 K N 0.805 121.193 120.400 -0.020 0.000 2.049 88 K HA -0.219 4.101 4.320 0.000 0.000 0.219 88 K C 1.863 178.478 176.600 0.024 0.000 1.056 88 K CA 1.988 58.276 56.287 0.001 0.000 0.946 88 K CB -0.818 31.677 32.500 -0.007 0.000 0.723 88 K HN 0.316 nan 8.250 nan 0.000 0.453 89 E N 1.578 121.791 120.200 0.022 0.000 2.019 89 E HA -0.221 4.129 4.350 0.000 0.000 0.208 89 E C 2.208 178.839 176.600 0.052 0.000 1.030 89 E CA 1.227 57.645 56.400 0.030 0.000 0.856 89 E CB -0.932 28.783 29.700 0.024 0.000 0.781 89 E HN 0.208 nan 8.360 nan 0.000 0.471 90 I N 1.589 122.205 120.570 0.077 0.000 2.094 90 I HA -0.322 3.848 4.170 0.000 0.000 0.236 90 I C 2.382 178.576 176.117 0.129 0.000 1.016 90 I CA 1.972 63.346 61.300 0.124 0.000 1.294 90 I CB -1.103 37.048 38.000 0.251 0.000 1.006 90 I HN 0.181 nan 8.210 nan 0.000 0.397 91 K N -0.160 120.339 120.400 0.166 0.000 2.520 91 K HA -0.196 4.124 4.320 0.000 0.000 0.197 91 K C 1.766 178.418 176.600 0.086 0.000 1.043 91 K CA 1.060 57.443 56.287 0.160 0.000 0.944 91 K CB 0.032 32.619 32.500 0.146 0.000 0.770 91 K HN 0.190 nan 8.250 nan 0.000 0.480 92 K N -0.654 119.782 120.400 0.061 0.000 2.567 92 K HA 0.075 4.395 4.320 0.000 0.000 0.199 92 K C 0.307 176.926 176.600 0.031 0.000 1.412 92 K CA 0.260 56.571 56.287 0.040 0.000 1.020 92 K CB 0.791 33.309 32.500 0.030 0.000 1.487 92 K HN -0.130 nan 8.250 nan 0.000 0.531 93 E N 1.805 122.024 120.200 0.031 0.000 2.405 93 E HA -0.051 4.299 4.350 0.000 0.000 0.194 93 E C 1.048 177.662 176.600 0.024 0.000 1.149 93 E CA 0.118 56.533 56.400 0.024 0.000 0.933 93 E CB -0.379 29.335 29.700 0.023 0.000 1.028 93 E HN 0.337 nan 8.360 nan 0.000 0.487 94 L N -0.420 120.821 121.223 0.029 0.000 2.044 94 L HA 0.170 4.510 4.340 0.000 0.000 0.218 94 L C 0.426 177.304 176.870 0.013 0.000 1.133 94 L CA 0.490 55.343 54.840 0.021 0.000 1.742 94 L CB 0.270 42.348 42.059 0.032 0.000 1.442 94 L HN 0.096 nan 8.230 nan 0.000 0.839 95 L N -2.242 118.990 121.223 0.015 0.000 3.133 95 L HA 0.500 4.840 4.340 0.000 0.000 0.280 95 L C -1.154 175.725 176.870 0.015 0.000 1.009 95 L CA -0.360 54.487 54.840 0.011 0.000 0.982 95 L CB 1.622 43.683 42.059 0.004 0.000 1.530 95 L HN 0.360 nan 8.230 nan 0.000 0.394 96 K N 0.000 120.408 120.400 0.013 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543