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 1m1q_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQKLSDFHAE SGGCESCHKD GTPSADGAFE FAQCQSCHGK LSEMDAVHKP DATA SEQUENCE HDGNLVCADC HAVHDMNVGQ KPTCESCHDD GRTSASVLKK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.311 176.300 0.019 0.000 2.045 2 D CA 0.000 54.005 54.000 0.009 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 Q N 0.761 120.573 119.800 0.019 0.000 2.305 3 Q HA 0.528 4.869 4.340 0.002 0.000 0.271 3 Q C -0.915 175.116 176.000 0.051 0.000 1.046 3 Q CA -0.740 55.089 55.803 0.043 0.000 0.798 3 Q CB 1.805 30.575 28.738 0.054 0.000 1.286 3 Q HN 0.443 nan 8.270 nan 0.000 0.435 4 K N 3.319 123.761 120.400 0.070 0.000 2.258 4 K HA 0.117 4.439 4.320 0.002 0.000 0.264 4 K C 0.683 177.346 176.600 0.105 0.000 1.007 4 K CA -0.336 55.994 56.287 0.071 0.000 0.941 4 K CB 0.506 33.048 32.500 0.069 0.000 0.966 4 K HN 0.732 nan 8.250 nan 0.000 0.480 5 L N 1.594 122.881 121.223 0.106 0.000 2.083 5 L HA -0.166 4.175 4.340 0.002 0.000 0.209 5 L C 2.049 179.083 176.870 0.273 0.000 1.083 5 L CA 1.591 56.557 54.840 0.210 0.000 0.752 5 L CB -1.096 41.078 42.059 0.193 0.000 0.899 5 L HN 0.574 nan 8.230 nan 0.000 0.433 6 S N -0.279 115.434 115.700 0.021 0.000 2.368 6 S HA -0.171 4.300 4.470 0.002 0.000 0.225 6 S C 1.529 176.147 174.600 0.029 0.000 1.030 6 S CA 1.269 59.386 58.200 -0.139 0.000 0.999 6 S CB -0.147 62.618 63.200 -0.725 0.000 0.844 6 S HN 0.470 nan 8.310 nan 0.000 0.459 7 D N 0.604 121.046 120.400 0.070 0.000 2.144 7 D HA -0.047 4.595 4.640 0.002 0.000 0.200 7 D C 1.623 178.004 176.300 0.135 0.000 0.978 7 D CA 0.661 54.720 54.000 0.099 0.000 0.833 7 D CB -0.349 40.510 40.800 0.098 0.000 0.961 7 D HN 0.369 nan 8.370 nan 0.000 0.470 8 F N 1.738 121.707 119.950 0.031 0.000 2.095 8 F HA -0.230 4.298 4.527 0.001 0.000 0.298 8 F C 2.223 178.002 175.800 -0.036 0.000 1.104 8 F CA 1.769 59.759 58.000 -0.017 0.000 1.232 8 F CB -0.604 38.364 39.000 -0.053 0.000 0.987 8 F HN 0.006 nan 8.300 nan 0.000 0.475 9 H N -0.406 118.536 119.070 -0.212 0.000 2.357 9 H HA 0.057 4.616 4.556 0.005 0.000 0.301 9 H C 2.296 177.490 175.328 -0.224 0.000 1.082 9 H CA 1.621 57.480 56.048 -0.314 0.000 1.342 9 H CB -0.600 29.091 29.762 -0.119 0.000 1.389 9 H HN 0.349 nan 8.280 nan 0.000 0.511 10 A N 0.248 123.075 122.820 0.012 0.000 2.016 10 A HA -0.133 4.188 4.320 0.002 0.000 0.217 10 A C 2.198 179.771 177.584 -0.017 0.000 1.162 10 A CA 1.248 53.292 52.037 0.011 0.000 0.662 10 A CB -0.394 18.637 19.000 0.052 0.000 0.812 10 A HN 0.362 nan 8.150 nan 0.000 0.450 11 E N 0.120 120.297 120.200 -0.038 0.000 2.171 11 E HA -0.156 4.195 4.350 0.002 0.000 0.197 11 E C 2.141 178.698 176.600 -0.072 0.000 0.997 11 E CA 2.008 58.384 56.400 -0.040 0.000 0.810 11 E CB -0.425 29.258 29.700 -0.029 0.000 0.738 11 E HN 0.749 nan 8.360 nan 0.000 0.467 12 S N -1.859 113.759 115.700 -0.137 0.000 2.441 12 S HA 0.258 4.729 4.470 0.002 0.000 0.224 12 S C 1.737 176.286 174.600 -0.086 0.000 1.043 12 S CA 0.552 58.671 58.200 -0.134 0.000 0.948 12 S CB 0.693 63.756 63.200 -0.228 0.000 0.810 12 S HN 0.578 nan 8.310 nan 0.000 0.504 13 G N 0.175 108.935 108.800 -0.067 0.000 3.651 13 G HA2 0.525 4.487 3.960 0.002 0.000 0.267 13 G HA3 0.525 4.487 3.960 0.002 0.000 0.267 13 G C 0.473 175.371 174.900 -0.004 0.000 1.009 13 G CA 0.171 45.250 45.100 -0.036 0.000 0.866 13 G HN 0.761 nan 8.290 nan 0.000 0.488 14 G N -0.893 107.908 108.800 0.000 0.000 2.828 14 G HA2 -0.223 3.738 3.960 0.002 0.000 0.463 14 G HA3 -0.223 3.738 3.960 0.002 0.000 0.463 14 G C 1.020 175.951 174.900 0.052 0.000 1.394 14 G CA -0.319 44.797 45.100 0.027 0.000 0.862 14 G HN 0.619 nan 8.290 nan 0.000 0.540 15 C N 0.531 119.882 119.300 0.085 0.000 2.410 15 C HA -0.023 4.439 4.460 0.002 0.000 0.281 15 C C 2.598 177.678 174.990 0.150 0.000 1.318 15 C CA 1.654 60.760 59.018 0.147 0.000 1.776 15 C CB -1.038 26.809 27.740 0.177 0.000 1.942 15 C HN 0.847 nan 8.230 nan 0.000 0.508 16 E N 2.253 122.519 120.200 0.110 0.000 2.472 16 E HA -0.127 4.224 4.350 0.002 0.000 0.200 16 E C 1.709 178.367 176.600 0.097 0.000 1.046 16 E CA 1.369 57.839 56.400 0.117 0.000 0.871 16 E CB -0.591 29.162 29.700 0.088 0.000 0.806 16 E HN 0.764 nan 8.360 nan 0.000 0.533 17 S N 0.009 115.740 115.700 0.053 0.000 2.399 17 S HA -0.141 4.330 4.470 0.002 0.000 0.231 17 S C 1.970 176.572 174.600 0.004 0.000 1.022 17 S CA 1.186 59.399 58.200 0.021 0.000 0.983 17 S CB -0.539 62.664 63.200 0.005 0.000 0.803 17 S HN 0.433 nan 8.310 nan 0.000 0.480 18 C N -0.001 119.279 119.300 -0.032 0.000 3.123 18 C HA 0.448 4.909 4.460 0.002 0.000 0.399 18 C C 0.443 175.445 174.990 0.020 0.000 1.320 18 C CA -0.581 58.369 59.018 -0.112 0.000 1.949 18 C CB -0.607 26.920 27.740 -0.355 0.000 2.692 18 C HN 0.573 nan 8.230 nan 0.000 0.623 19 H N 1.377 120.580 119.070 0.222 0.000 2.489 19 H HA 0.272 4.828 4.556 0.001 0.000 0.343 19 H C -0.348 174.996 175.328 0.027 0.000 1.086 19 H CA -0.260 55.877 56.048 0.148 0.000 1.198 19 H CB 0.970 30.771 29.762 0.064 0.000 1.490 19 H HN 0.229 nan 8.280 nan 0.000 0.504 20 K N 2.726 122.972 120.400 -0.257 0.000 2.472 20 K HA -0.105 4.216 4.320 0.002 0.000 0.280 20 K C -0.356 176.165 176.600 -0.132 0.000 1.028 20 K CA 0.305 56.368 56.287 -0.372 0.000 1.045 20 K CB 0.153 32.135 32.500 -0.864 0.000 0.902 20 K HN 0.635 nan 8.250 nan 0.000 0.478 21 D N 3.113 123.491 120.400 -0.038 0.000 2.983 21 D HA -0.202 4.440 4.640 0.002 0.000 0.225 21 D C 0.657 176.959 176.300 0.003 0.000 1.174 21 D CA 1.446 55.434 54.000 -0.018 0.000 0.831 21 D CB -1.477 39.295 40.800 -0.047 0.000 1.104 21 D HN 1.037 nan 8.370 nan 0.000 0.421 22 G N -1.040 107.794 108.800 0.056 0.000 2.166 22 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 22 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 22 G C 0.342 175.243 174.900 0.002 0.000 0.986 22 G CA 0.921 46.074 45.100 0.089 0.000 0.683 22 G HN 0.537 nan 8.290 nan 0.000 0.527 23 T N 2.638 117.148 114.554 -0.074 0.000 2.807 23 T HA 0.604 4.956 4.350 0.002 0.000 0.279 23 T C -2.301 172.221 174.700 -0.297 0.000 0.993 23 T CA -0.874 61.112 62.100 -0.189 0.000 0.970 23 T CB 3.042 71.835 68.868 -0.124 0.000 0.950 23 T HN 0.136 nan 8.240 nan 0.000 0.441 24 P HA 0.171 nan 4.420 nan 0.000 0.271 24 P C -0.094 177.137 177.300 -0.115 0.000 1.218 24 P CA -0.386 62.512 63.100 -0.337 0.000 0.780 24 P CB 0.623 32.128 31.700 -0.326 0.000 0.901 25 S N 1.272 116.974 115.700 0.003 0.000 2.614 25 S HA 0.385 4.856 4.470 0.002 0.000 0.265 25 S C 1.460 176.071 174.600 0.019 0.000 1.303 25 S CA -0.035 58.169 58.200 0.006 0.000 1.000 25 S CB 0.703 63.946 63.200 0.072 0.000 0.935 25 S HN 0.531 nan 8.310 nan 0.000 0.551 26 A N 1.062 123.889 122.820 0.012 0.000 1.897 26 A HA 0.013 4.334 4.320 0.002 0.000 0.215 26 A C 1.467 179.070 177.584 0.032 0.000 1.181 26 A CA 1.362 53.407 52.037 0.013 0.000 0.620 26 A CB -0.732 18.271 19.000 0.005 0.000 0.821 26 A HN 0.955 nan 8.150 nan 0.000 0.443 27 D N -3.202 117.229 120.400 0.052 0.000 2.501 27 D HA 0.330 4.971 4.640 0.002 0.000 0.224 27 D C 0.979 177.325 176.300 0.078 0.000 1.202 27 D CA 0.605 54.638 54.000 0.054 0.000 0.829 27 D CB -0.406 40.425 40.800 0.052 0.000 1.023 27 D HN 0.728 nan 8.370 nan 0.000 0.499 28 G N -0.000 108.869 108.800 0.116 0.000 2.179 28 G HA2 -0.354 3.607 3.960 0.002 0.000 0.260 28 G HA3 -0.354 3.607 3.960 0.002 0.000 0.260 28 G C 1.242 176.259 174.900 0.195 0.000 0.977 28 G CA 0.503 45.692 45.100 0.148 0.000 0.641 28 G HN 0.766 nan 8.290 nan 0.000 0.533 29 A N -0.262 122.677 122.820 0.199 0.000 1.898 29 A HA 0.342 4.663 4.320 0.002 0.000 0.216 29 A C 1.947 179.685 177.584 0.256 0.000 1.181 29 A CA 1.985 54.164 52.037 0.236 0.000 0.620 29 A CB -0.429 18.683 19.000 0.185 0.000 0.819 29 A HN 1.116 nan 8.150 nan 0.000 0.442 30 F N 1.020 121.036 119.950 0.111 0.000 2.069 30 F HA -0.223 4.307 4.527 0.005 0.000 0.298 30 F C 2.195 178.045 175.800 0.083 0.000 1.113 30 F CA 2.420 60.471 58.000 0.085 0.000 1.214 30 F CB -0.151 38.897 39.000 0.080 0.000 0.978 30 F HN 0.270 nan 8.300 nan 0.000 0.474 31 E N -0.093 120.315 120.200 0.346 0.000 2.077 31 E HA -0.216 4.135 4.350 0.002 0.000 0.193 31 E C 1.921 178.608 176.600 0.146 0.000 0.989 31 E CA 1.504 58.025 56.400 0.201 0.000 0.800 31 E CB -0.758 29.061 29.700 0.199 0.000 0.746 31 E HN 0.481 nan 8.360 nan 0.000 0.452 32 F N 1.251 121.215 119.950 0.024 0.000 2.126 32 F HA -0.177 4.349 4.527 -0.003 0.000 0.299 32 F C 2.071 177.850 175.800 -0.035 0.000 1.096 32 F CA 1.373 59.375 58.000 0.004 0.000 1.255 32 F CB -0.757 38.259 39.000 0.025 0.000 0.997 32 F HN 0.020 nan 8.300 nan 0.000 0.479 33 A N 0.153 122.881 122.820 -0.154 0.000 1.902 33 A HA -0.204 4.118 4.320 0.002 0.000 0.217 33 A C 2.174 179.587 177.584 -0.285 0.000 1.181 33 A CA 1.621 53.468 52.037 -0.317 0.000 0.623 33 A CB -0.722 18.108 19.000 -0.282 0.000 0.818 33 A HN 0.501 nan 8.150 nan 0.000 0.443 34 Q N -0.359 119.289 119.800 -0.253 0.000 2.050 34 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 34 Q C 2.477 178.413 176.000 -0.107 0.000 0.980 34 Q CA 1.780 57.465 55.803 -0.196 0.000 0.840 34 Q CB -0.953 27.692 28.738 -0.156 0.000 0.898 34 Q HN 0.776 nan 8.270 nan 0.000 0.424 35 C N 0.991 120.260 119.300 -0.051 0.000 2.413 35 C HA -0.163 4.298 4.460 0.002 0.000 0.276 35 C C 2.664 177.676 174.990 0.037 0.000 1.236 35 C CA 0.844 59.889 59.018 0.044 0.000 1.735 35 C CB -1.090 26.706 27.740 0.095 0.000 2.031 35 C HN 0.553 nan 8.230 nan 0.000 0.474 36 Q N 0.436 120.165 119.800 -0.119 0.000 2.224 36 Q HA -0.152 4.190 4.340 0.002 0.000 0.203 36 Q C 2.438 178.370 176.000 -0.112 0.000 0.970 36 Q CA 1.480 57.196 55.803 -0.145 0.000 0.865 36 Q CB -0.320 28.214 28.738 -0.340 0.000 0.922 36 Q HN 0.718 nan 8.270 nan 0.000 0.445 37 S N -0.389 115.230 115.700 -0.135 0.000 2.400 37 S HA -0.166 4.305 4.470 0.002 0.000 0.232 37 S C 1.815 176.351 174.600 -0.105 0.000 1.025 37 S CA 1.202 59.328 58.200 -0.122 0.000 0.993 37 S CB -0.124 62.993 63.200 -0.138 0.000 0.808 37 S HN 0.510 nan 8.310 nan 0.000 0.478 38 C N -0.233 118.999 119.300 -0.113 0.000 2.513 38 C HA 0.325 4.786 4.460 0.002 0.000 0.292 38 C C 2.268 177.129 174.990 -0.216 0.000 1.359 38 C CA -0.073 58.831 59.018 -0.189 0.000 1.778 38 C CB -1.048 26.527 27.740 -0.275 0.000 2.180 38 C HN 0.637 nan 8.230 nan 0.000 0.509 39 H N 0.301 119.346 119.070 -0.042 0.000 2.592 39 H HA 0.282 4.838 4.556 0.001 0.000 0.265 39 H C 1.501 176.800 175.328 -0.048 0.000 0.955 39 H CA 1.169 57.195 56.048 -0.036 0.000 1.175 39 H CB 0.113 29.859 29.762 -0.027 0.000 1.433 39 H HN 0.587 nan 8.280 nan 0.000 0.537 40 G N 1.010 109.834 108.800 0.040 0.000 2.681 40 G HA2 -0.276 3.686 3.960 0.002 0.000 0.220 40 G HA3 -0.276 3.686 3.960 0.002 0.000 0.220 40 G C -0.632 174.269 174.900 0.001 0.000 1.353 40 G CA -0.285 44.816 45.100 0.002 0.000 0.872 40 G HN 0.231 nan 8.290 nan 0.000 0.557 41 K N -0.665 119.736 120.400 0.001 0.000 2.098 41 K HA 0.641 4.962 4.320 0.002 0.000 0.258 41 K C 1.798 178.439 176.600 0.069 0.000 0.973 41 K CA -0.062 56.239 56.287 0.022 0.000 0.898 41 K CB 1.337 33.846 32.500 0.014 0.000 1.057 41 K HN 0.615 nan 8.250 nan 0.000 0.447 42 L N 1.177 122.480 121.223 0.134 0.000 2.079 42 L HA -0.232 4.109 4.340 0.002 0.000 0.210 42 L C 2.557 179.509 176.870 0.137 0.000 1.081 42 L CA 2.057 57.007 54.840 0.184 0.000 0.752 42 L CB -0.543 41.664 42.059 0.248 0.000 0.896 42 L HN 0.888 nan 8.230 nan 0.000 0.433 43 S N -1.446 114.314 115.700 0.101 0.000 2.469 43 S HA -0.131 4.340 4.470 0.002 0.000 0.238 43 S C 1.456 176.089 174.600 0.054 0.000 0.998 43 S CA 1.138 59.382 58.200 0.073 0.000 0.957 43 S CB -0.164 63.069 63.200 0.056 0.000 0.764 43 S HN 0.405 nan 8.310 nan 0.000 0.514 44 E N 0.262 120.489 120.200 0.045 0.000 2.465 44 E HA 0.431 4.782 4.350 0.002 0.000 0.195 44 E C 0.344 176.954 176.600 0.018 0.000 1.028 44 E CA -0.066 56.350 56.400 0.026 0.000 0.899 44 E CB -0.175 29.534 29.700 0.015 0.000 1.032 44 E HN 0.716 nan 8.360 nan 0.000 0.468 45 M N 0.896 120.514 119.600 0.029 0.000 2.634 45 M HA 0.354 4.835 4.480 0.002 0.000 0.251 45 M C 0.374 176.706 176.300 0.054 0.000 1.092 45 M CA -0.940 54.354 55.300 -0.010 0.000 1.015 45 M CB 0.618 33.144 32.600 -0.123 0.000 1.427 45 M HN 0.100 nan 8.290 nan 0.000 0.580 46 D N 0.217 120.667 120.400 0.084 0.000 2.398 46 D HA 0.233 4.874 4.640 0.002 0.000 0.264 46 D C 0.682 177.083 176.300 0.169 0.000 1.263 46 D CA -0.221 53.857 54.000 0.130 0.000 1.037 46 D CB 0.204 41.086 40.800 0.136 0.000 1.101 46 D HN 0.591 nan 8.370 nan 0.000 0.551 47 A N -0.547 122.344 122.820 0.118 0.000 2.067 47 A HA -0.018 4.303 4.320 0.002 0.000 0.219 47 A C 2.261 179.899 177.584 0.090 0.000 1.158 47 A CA 0.991 53.077 52.037 0.082 0.000 0.661 47 A CB -0.788 18.239 19.000 0.045 0.000 0.801 47 A HN 0.352 nan 8.150 nan 0.000 0.452 48 V N -0.601 119.385 119.914 0.119 0.000 2.427 48 V HA -0.242 3.879 4.120 0.002 0.000 0.248 48 V C 2.312 178.458 176.094 0.086 0.000 1.051 48 V CA 2.419 64.754 62.300 0.058 0.000 1.048 48 V CB -0.809 30.984 31.823 -0.049 0.000 0.666 48 V HN 0.747 nan 8.190 nan 0.000 0.456 49 H N -0.443 118.728 119.070 0.169 0.000 2.355 49 H HA -0.002 4.555 4.556 0.001 0.000 0.303 49 H C 2.232 177.679 175.328 0.198 0.000 1.061 49 H CA 1.416 57.588 56.048 0.208 0.000 1.368 49 H CB -0.139 29.704 29.762 0.134 0.000 1.412 49 H HN 0.235 nan 8.280 nan 0.000 0.523 50 K N 0.556 121.092 120.400 0.226 0.000 2.052 50 K HA -0.139 4.182 4.320 0.002 0.000 0.215 50 K C -0.796 175.829 176.600 0.041 0.000 1.053 50 K CA 1.952 58.311 56.287 0.120 0.000 0.934 50 K CB -0.711 31.835 32.500 0.077 0.000 0.717 50 K HN 0.320 nan 8.250 nan 0.000 0.450 51 P HA -0.082 nan 4.420 nan 0.000 0.237 51 P C -0.099 177.015 177.300 -0.310 0.000 1.178 51 P CA 1.260 64.235 63.100 -0.208 0.000 0.766 51 P CB -0.067 31.455 31.700 -0.296 0.000 0.876 52 H N -1.360 117.741 119.070 0.052 0.000 2.539 52 H HA 0.107 4.664 4.556 0.002 0.000 0.269 52 H C 0.493 175.859 175.328 0.064 0.000 0.980 52 H CA -0.248 55.828 56.048 0.047 0.000 1.152 52 H CB -0.347 29.431 29.762 0.027 0.000 1.407 52 H HN 0.089 nan 8.280 nan 0.000 0.564 53 D N 0.228 120.713 120.400 0.140 0.000 2.450 53 D HA 0.108 4.749 4.640 0.002 0.000 0.247 53 D C 1.434 177.798 176.300 0.106 0.000 1.162 53 D CA 1.392 55.476 54.000 0.139 0.000 0.879 53 D CB 0.255 41.120 40.800 0.108 0.000 1.163 53 D HN 0.505 nan 8.370 nan 0.000 0.472 54 G N 4.100 112.975 108.800 0.124 0.000 2.199 54 G HA2 -0.307 3.654 3.960 0.002 0.000 0.254 54 G HA3 -0.307 3.654 3.960 0.002 0.000 0.254 54 G C 1.072 176.009 174.900 0.061 0.000 0.982 54 G CA 0.386 45.541 45.100 0.092 0.000 0.632 54 G HN 0.592 nan 8.290 nan 0.000 0.529 55 N N -0.741 117.994 118.700 0.058 0.000 2.445 55 N HA 0.270 5.012 4.740 0.002 0.000 0.204 55 N C 0.743 176.255 175.510 0.004 0.000 1.098 55 N CA 0.399 53.471 53.050 0.037 0.000 0.859 55 N CB 0.769 39.290 38.487 0.056 0.000 1.249 55 N HN 0.391 nan 8.380 nan 0.000 0.462 56 L N 1.426 122.651 121.223 0.003 0.000 2.323 56 L HA 0.533 4.874 4.340 0.002 0.000 0.265 56 L C -0.011 176.692 176.870 -0.277 0.000 1.012 56 L CA -1.136 53.647 54.840 -0.094 0.000 0.820 56 L CB 2.454 44.477 42.059 -0.060 0.000 1.334 56 L HN -0.208 nan 8.230 nan 0.000 0.427 57 V N -2.605 117.030 119.914 -0.465 0.000 2.966 57 V HA 0.266 4.387 4.120 0.002 0.000 0.317 57 V C 0.969 176.885 176.094 -0.298 0.000 1.070 57 V CA -0.582 61.191 62.300 -0.879 0.000 1.008 57 V CB 1.428 32.648 31.823 -1.005 0.000 1.070 57 V HN 1.030 nan 8.190 nan 0.000 0.457 58 C N 1.651 120.924 119.300 -0.044 0.000 2.413 58 C HA -0.039 4.422 4.460 0.002 0.000 0.276 58 C C 2.996 178.049 174.990 0.105 0.000 1.248 58 C CA 1.389 60.506 59.018 0.164 0.000 1.742 58 C CB -1.876 26.021 27.740 0.263 0.000 2.017 58 C HN 1.091 nan 8.230 nan 0.000 0.481 59 A N 0.551 123.400 122.820 0.049 0.000 2.172 59 A HA -0.134 4.187 4.320 0.002 0.000 0.216 59 A C 1.656 179.234 177.584 -0.009 0.000 1.154 59 A CA 1.511 53.577 52.037 0.049 0.000 0.701 59 A CB -0.463 18.569 19.000 0.052 0.000 0.789 59 A HN 0.578 nan 8.150 nan 0.000 0.465 60 D N -0.916 119.442 120.400 -0.069 0.000 2.264 60 D HA -0.068 4.573 4.640 0.002 0.000 0.208 60 D C 1.552 177.779 176.300 -0.123 0.000 0.966 60 D CA 1.171 55.112 54.000 -0.098 0.000 0.864 60 D CB -0.017 40.705 40.800 -0.130 0.000 0.933 60 D HN 0.517 nan 8.370 nan 0.000 0.499 61 C N -0.838 118.372 119.300 -0.150 0.000 2.378 61 C HA 0.103 4.565 4.460 0.002 0.000 0.389 61 C C 0.913 175.762 174.990 -0.235 0.000 1.394 61 C CA -0.343 58.526 59.018 -0.247 0.000 2.275 61 C CB -0.184 27.307 27.740 -0.416 0.000 2.567 61 C HN 0.284 nan 8.230 nan 0.000 0.556 62 H N 1.839 120.890 119.070 -0.032 0.000 2.969 62 H HA 0.409 4.965 4.556 0.000 0.000 0.269 62 H C 0.104 175.436 175.328 0.007 0.000 1.223 62 H CA 0.229 56.273 56.048 -0.005 0.000 1.400 62 H CB 0.298 30.062 29.762 0.004 0.000 1.500 62 H HN 0.375 nan 8.280 nan 0.000 0.486 63 A N 4.476 127.356 122.820 0.100 0.000 2.807 63 A HA 0.195 4.516 4.320 0.002 0.000 0.307 63 A C 1.629 179.282 177.584 0.115 0.000 1.532 63 A CA -0.526 51.569 52.037 0.097 0.000 1.215 63 A CB -0.552 18.486 19.000 0.064 0.000 1.127 63 A HN 0.619 nan 8.150 nan 0.000 0.543 64 V N -0.499 119.479 119.914 0.106 0.000 2.759 64 V HA -0.140 3.981 4.120 0.002 0.000 0.256 64 V C 1.360 177.442 176.094 -0.020 0.000 1.080 64 V CA 1.731 64.050 62.300 0.032 0.000 1.101 64 V CB -1.126 30.659 31.823 -0.064 0.000 0.698 64 V HN 0.829 nan 8.190 nan 0.000 0.477 65 H N 1.209 120.329 119.070 0.083 0.000 2.566 65 H HA 0.118 4.676 4.556 0.003 0.000 0.280 65 H C 0.810 176.178 175.328 0.066 0.000 1.042 65 H CA 1.043 57.139 56.048 0.081 0.000 1.168 65 H CB 0.037 29.845 29.762 0.077 0.000 1.340 65 H HN 0.921 nan 8.280 nan 0.000 0.597 66 D N -1.678 118.801 120.400 0.132 0.000 2.490 66 D HA 0.155 4.797 4.640 0.002 0.000 0.246 66 D C 0.511 176.852 176.300 0.069 0.000 1.196 66 D CA -0.194 53.862 54.000 0.094 0.000 0.812 66 D CB 0.588 41.437 40.800 0.082 0.000 1.191 66 D HN 0.105 nan 8.370 nan 0.000 0.531 67 M N 1.018 120.660 119.600 0.071 0.000 2.383 67 M HA 0.411 4.892 4.480 0.002 0.000 0.325 67 M C -0.431 175.903 176.300 0.056 0.000 1.092 67 M CA -0.559 54.778 55.300 0.062 0.000 0.961 67 M CB 1.932 34.575 32.600 0.073 0.000 1.672 67 M HN -0.048 nan 8.290 nan 0.000 0.438 68 N N 0.259 118.979 118.700 0.033 0.000 2.326 68 N HA 0.110 4.852 4.740 0.002 0.000 0.239 68 N C 0.978 176.475 175.510 -0.022 0.000 1.301 68 N CA -0.635 52.419 53.050 0.005 0.000 0.909 68 N CB 0.971 39.455 38.487 -0.005 0.000 1.156 68 N HN 0.409 nan 8.380 nan 0.000 0.462 69 V N 0.412 120.272 119.914 -0.091 0.000 2.392 69 V HA -0.158 3.963 4.120 0.002 0.000 0.249 69 V C 2.048 178.107 176.094 -0.058 0.000 1.059 69 V CA 2.084 64.309 62.300 -0.125 0.000 1.051 69 V CB -0.960 30.699 31.823 -0.273 0.000 0.658 69 V HN 0.965 nan 8.190 nan 0.000 0.455 70 G N -0.593 108.178 108.800 -0.048 0.000 3.061 70 G HA2 -0.049 3.912 3.960 0.002 0.000 0.208 70 G HA3 -0.049 3.912 3.960 0.002 0.000 0.208 70 G C 0.560 175.461 174.900 0.002 0.000 1.175 70 G CA -0.110 44.977 45.100 -0.021 0.000 0.812 70 G HN 0.536 nan 8.290 nan 0.000 0.523 71 Q N 0.654 120.464 119.800 0.016 0.000 2.307 71 Q HA 0.362 4.703 4.340 0.002 0.000 0.262 71 Q C -0.575 175.450 176.000 0.042 0.000 0.961 71 Q CA -0.624 55.194 55.803 0.025 0.000 0.882 71 Q CB 0.881 29.635 28.738 0.027 0.000 1.264 71 Q HN 0.091 nan 8.270 nan 0.000 0.446 72 K N 4.922 125.337 120.400 0.024 0.000 2.201 72 K HA 0.372 4.694 4.320 0.002 0.000 0.278 72 K C -2.389 174.194 176.600 -0.028 0.000 1.027 72 K CA -1.768 54.528 56.287 0.016 0.000 0.909 72 K CB 0.956 33.462 32.500 0.010 0.000 1.062 72 K HN 0.466 nan 8.250 nan 0.000 0.465 73 P HA -0.067 nan 4.420 nan 0.000 0.267 73 P C -0.219 177.021 177.300 -0.100 0.000 1.200 73 P CA -0.012 63.006 63.100 -0.136 0.000 0.772 73 P CB 0.570 32.095 31.700 -0.291 0.000 0.855 74 T N -1.054 113.455 114.554 -0.075 0.000 2.893 74 T HA 0.361 4.712 4.350 0.002 0.000 0.279 74 T C 0.527 175.199 174.700 -0.047 0.000 0.991 74 T CA -0.368 61.703 62.100 -0.049 0.000 0.950 74 T CB 0.523 69.374 68.868 -0.028 0.000 1.223 74 T HN 0.420 nan 8.240 nan 0.000 0.585 75 C N 0.398 119.693 119.300 -0.009 0.000 3.580 75 C HA 0.291 4.752 4.460 0.002 0.000 0.337 75 C C 2.360 177.383 174.990 0.055 0.000 1.412 75 C CA -0.028 59.015 59.018 0.042 0.000 1.797 75 C CB -0.523 27.270 27.740 0.089 0.000 2.470 75 C HN 1.007 nan 8.230 nan 0.000 0.691 76 E N 2.613 122.825 120.200 0.019 0.000 2.347 76 E HA -0.128 4.223 4.350 0.002 0.000 0.196 76 E C 1.593 178.187 176.600 -0.011 0.000 1.008 76 E CA 1.694 58.105 56.400 0.017 0.000 0.852 76 E CB -0.549 29.155 29.700 0.007 0.000 0.783 76 E HN 0.673 nan 8.360 nan 0.000 0.505 77 S N -0.437 115.242 115.700 -0.035 0.000 2.447 77 S HA -0.068 4.403 4.470 0.002 0.000 0.233 77 S C 1.852 176.399 174.600 -0.089 0.000 1.006 77 S CA 0.897 59.065 58.200 -0.055 0.000 0.957 77 S CB -0.421 62.743 63.200 -0.060 0.000 0.773 77 S HN 0.389 nan 8.310 nan 0.000 0.507 78 C N 0.075 119.292 119.300 -0.139 0.000 3.730 78 C HA 0.473 4.934 4.460 0.002 0.000 0.397 78 C C 0.204 174.955 174.990 -0.397 0.000 1.468 78 C CA -0.571 58.277 59.018 -0.283 0.000 1.931 78 C CB -0.505 26.988 27.740 -0.411 0.000 2.773 78 C HN 0.568 nan 8.230 nan 0.000 0.692 79 H N 0.618 119.686 119.070 -0.004 0.000 2.637 79 H HA 0.289 4.847 4.556 0.003 0.000 0.363 79 H C -0.770 174.555 175.328 -0.005 0.000 1.131 79 H CA -0.199 55.849 56.048 0.001 0.000 1.183 79 H CB 1.566 31.332 29.762 0.007 0.000 1.637 79 H HN 0.031 nan 8.280 nan 0.000 0.531 80 D N 0.306 120.778 120.400 0.120 0.000 2.398 80 D HA -0.034 4.608 4.640 0.002 0.000 0.210 80 D C 0.784 177.112 176.300 0.046 0.000 1.094 80 D CA 0.163 54.199 54.000 0.060 0.000 0.839 80 D CB 0.329 41.153 40.800 0.040 0.000 0.963 80 D HN 0.565 nan 8.370 nan 0.000 0.506 81 D N -0.712 119.718 120.400 0.049 0.000 2.339 81 D HA 0.129 4.770 4.640 0.002 0.000 0.217 81 D C 1.565 177.871 176.300 0.011 0.000 1.050 81 D CA 0.346 54.358 54.000 0.020 0.000 0.856 81 D CB -0.132 40.670 40.800 0.004 0.000 0.922 81 D HN 0.090 nan 8.370 nan 0.000 0.518 82 G N 1.434 110.245 108.800 0.019 0.000 2.143 82 G HA2 -0.357 3.604 3.960 0.002 0.000 0.249 82 G HA3 -0.357 3.604 3.960 0.002 0.000 0.249 82 G C 0.340 175.241 174.900 0.002 0.000 0.981 82 G CA 0.112 45.218 45.100 0.010 0.000 0.665 82 G HN 0.760 nan 8.290 nan 0.000 0.528 83 R N 0.002 120.498 120.500 -0.006 0.000 2.784 83 R HA 0.512 4.853 4.340 0.002 0.000 0.266 83 R C 0.396 176.689 176.300 -0.013 0.000 1.044 83 R CA 0.661 56.745 56.100 -0.026 0.000 1.151 83 R CB 0.204 30.458 30.300 -0.076 0.000 1.037 83 R HN 0.581 nan 8.270 nan 0.000 0.478 84 T N -2.211 112.333 114.554 -0.017 0.000 2.907 84 T HA 0.174 4.525 4.350 0.002 0.000 0.290 84 T C 0.888 175.579 174.700 -0.016 0.000 1.066 84 T CA -0.402 61.691 62.100 -0.013 0.000 1.012 84 T CB 1.669 70.532 68.868 -0.009 0.000 1.184 84 T HN 0.592 nan 8.240 nan 0.000 0.522 85 S N 0.253 115.944 115.700 -0.015 0.000 2.359 85 S HA -0.128 4.344 4.470 0.002 0.000 0.224 85 S C 2.354 176.954 174.600 0.000 0.000 1.035 85 S CA 1.826 60.020 58.200 -0.010 0.000 1.018 85 S CB -1.234 61.960 63.200 -0.010 0.000 0.876 85 S HN 0.972 nan 8.310 nan 0.000 0.448 86 A N 1.117 123.937 122.820 0.000 0.000 1.902 86 A HA -0.068 4.253 4.320 0.002 0.000 0.217 86 A C 2.473 180.056 177.584 -0.001 0.000 1.181 86 A CA 2.300 54.338 52.037 0.003 0.000 0.623 86 A CB -1.213 17.788 19.000 0.002 0.000 0.818 86 A HN 0.851 nan 8.150 nan 0.000 0.443 87 S N -0.850 114.845 115.700 -0.008 0.000 2.406 87 S HA -0.057 4.415 4.470 0.002 0.000 0.228 87 S C 1.681 176.272 174.600 -0.015 0.000 1.020 87 S CA 1.357 59.550 58.200 -0.012 0.000 0.965 87 S CB -0.488 62.701 63.200 -0.017 0.000 0.798 87 S HN 0.220 nan 8.310 nan 0.000 0.488 88 V N 1.648 121.552 119.914 -0.016 0.000 2.500 88 V HA 0.110 4.232 4.120 0.002 0.000 0.243 88 V C 2.477 178.572 176.094 0.001 0.000 1.039 88 V CA 1.119 63.410 62.300 -0.015 0.000 1.053 88 V CB -0.687 31.123 31.823 -0.021 0.000 0.695 88 V HN 0.425 nan 8.190 nan 0.000 0.463 89 L N -0.362 120.868 121.223 0.013 0.000 2.079 89 L HA -0.122 4.219 4.340 0.002 0.000 0.210 89 L C 1.592 178.471 176.870 0.016 0.000 1.081 89 L CA 1.322 56.176 54.840 0.023 0.000 0.752 89 L CB -0.308 41.770 42.059 0.032 0.000 0.896 89 L HN 0.209 nan 8.230 nan 0.000 0.433 90 K N 0.384 120.789 120.400 0.008 0.000 2.861 90 K HA 0.167 4.489 4.320 0.002 0.000 0.210 90 K C 0.079 176.679 176.600 0.001 0.000 1.112 90 K CA -0.124 56.166 56.287 0.006 0.000 1.076 90 K CB 0.491 32.994 32.500 0.006 0.000 0.853 90 K HN 0.176 nan 8.250 nan 0.000 0.463 91 K N 0.000 120.399 120.400 -0.001 0.000 2.780 91 K HA 0.000 4.321 4.320 0.002 0.000 0.191 91 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 91 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543