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 1iib_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKHIYLFSSA GMSTSLLVSK MRAQAEKYEV PVIIEAFPET LAGEKGQNAD DATA SEQUENCE VVLLGPQIAY MLPEIQRLLP NKPVEVIDSL LYGKVDGLGV LKAAVAAIKK DATA SEQUENCE AAA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.683 176.600 0.139 0.000 0.988 3 K CA 0.000 56.331 56.287 0.074 0.000 0.838 3 K CB 0.000 32.535 32.500 0.058 0.000 1.064 4 K N 2.187 122.646 120.400 0.097 0.000 2.185 4 K HA 0.271 4.591 4.320 0.001 0.000 0.271 4 K C -0.183 176.492 176.600 0.125 0.000 1.013 4 K CA -0.284 56.078 56.287 0.124 0.000 0.943 4 K CB 0.554 33.084 32.500 0.051 0.000 0.998 4 K HN 0.540 nan 8.250 nan 0.000 0.468 5 H N 2.616 121.623 119.070 -0.105 0.000 2.594 5 H HA 0.321 4.877 4.556 0.001 0.000 0.304 5 H C -0.144 175.035 175.328 -0.248 0.000 1.068 5 H CA -0.489 55.440 56.048 -0.198 0.000 1.308 5 H CB 0.813 30.327 29.762 -0.412 0.000 1.409 5 H HN 0.265 nan 8.280 nan 0.000 0.460 6 I N 4.853 125.409 120.570 -0.023 0.000 2.328 6 I HA 0.100 4.271 4.170 0.001 0.000 0.287 6 I C -0.860 175.418 176.117 0.268 0.000 1.012 6 I CA -0.634 60.699 61.300 0.055 0.000 1.195 6 I CB 0.516 38.551 38.000 0.058 0.000 1.350 6 I HN 0.410 nan 8.210 nan 0.000 0.464 7 Y N 6.469 126.831 120.300 0.103 0.000 2.335 7 Y HA 0.516 5.066 4.550 0.001 0.000 0.338 7 Y C -0.284 175.559 175.900 -0.094 0.000 0.977 7 Y CA -1.505 56.607 58.100 0.019 0.000 1.114 7 Y CB 1.541 40.081 38.460 0.134 0.000 1.182 7 Y HN 0.326 nan 8.280 nan 0.000 0.463 8 L N 4.452 125.614 121.223 -0.102 0.000 2.309 8 L HA 0.526 4.867 4.340 0.001 0.000 0.282 8 L C -0.969 175.706 176.870 -0.325 0.000 1.036 8 L CA -0.278 54.516 54.840 -0.077 0.000 0.806 8 L CB 0.701 42.753 42.059 -0.012 0.000 1.220 8 L HN 0.312 nan 8.230 nan 0.000 0.429 9 F N 1.437 121.477 119.950 0.150 0.000 2.493 9 F HA 0.730 5.257 4.527 0.000 0.000 0.329 9 F C 0.282 176.125 175.800 0.071 0.000 1.126 9 F CA -0.401 57.675 58.000 0.126 0.000 0.937 9 F CB 2.222 41.284 39.000 0.103 0.000 1.146 9 F HN 0.409 nan 8.300 nan 0.000 0.442 10 S N 0.222 116.045 115.700 0.206 0.000 2.588 10 S HA 0.397 4.867 4.470 0.001 0.000 0.269 10 S C 0.275 174.939 174.600 0.107 0.000 1.157 10 S CA -0.112 58.162 58.200 0.123 0.000 0.824 10 S CB 1.294 64.559 63.200 0.108 0.000 1.126 10 S HN 0.632 nan 8.310 nan 0.000 0.464 11 S N 1.292 117.039 115.700 0.077 0.000 2.528 11 S HA 0.325 4.795 4.470 0.001 0.000 0.219 11 S C 0.762 175.404 174.600 0.070 0.000 0.985 11 S CA 0.356 58.601 58.200 0.075 0.000 0.914 11 S CB -0.024 63.220 63.200 0.073 0.000 0.776 11 S HN 1.121 nan 8.310 nan 0.000 0.526 12 A N 1.685 124.552 122.820 0.078 0.000 2.910 12 A HA 0.706 5.027 4.320 0.001 0.000 0.316 12 A C 1.447 179.087 177.584 0.094 0.000 1.493 12 A CA -0.195 51.896 52.037 0.091 0.000 1.150 12 A CB -0.674 18.400 19.000 0.123 0.000 1.159 12 A HN 0.383 nan 8.150 nan 0.000 0.526 13 G N 1.581 110.417 108.800 0.059 0.000 2.529 13 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 13 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 13 G C 1.464 176.374 174.900 0.017 0.000 1.177 13 G CA 1.419 46.538 45.100 0.032 0.000 0.773 13 G HN 0.531 nan 8.290 nan 0.000 0.573 14 M N 1.651 121.262 119.600 0.020 0.000 2.067 14 M HA -0.094 4.387 4.480 0.001 0.000 0.260 14 M C 3.057 179.352 176.300 -0.008 0.000 1.069 14 M CA 1.929 57.230 55.300 0.001 0.000 1.117 14 M CB -1.387 31.215 32.600 0.004 0.000 1.334 14 M HN 0.427 nan 8.290 nan 0.000 0.407 15 S N -0.854 114.860 115.700 0.023 0.000 2.399 15 S HA -0.107 4.363 4.470 0.001 0.000 0.231 15 S C 1.894 176.432 174.600 -0.102 0.000 1.022 15 S CA 1.781 59.965 58.200 -0.026 0.000 0.983 15 S CB -1.067 62.168 63.200 0.059 0.000 0.803 15 S HN 0.450 nan 8.310 nan 0.000 0.480 16 T N 2.438 117.012 114.554 0.034 0.000 2.737 16 T HA -0.011 4.339 4.350 0.001 0.000 0.265 16 T C 2.152 176.813 174.700 -0.066 0.000 1.038 16 T CA 1.552 63.669 62.100 0.028 0.000 1.144 16 T CB -0.574 68.361 68.868 0.111 0.000 0.866 16 T HN 0.476 nan 8.240 nan 0.000 0.434 17 S N 1.264 116.923 115.700 -0.068 0.000 2.382 17 S HA -0.020 4.450 4.470 0.001 0.000 0.228 17 S C 1.905 176.448 174.600 -0.094 0.000 1.027 17 S CA 0.578 58.721 58.200 -0.094 0.000 0.991 17 S CB -0.412 62.738 63.200 -0.085 0.000 0.823 17 S HN 0.222 nan 8.310 nan 0.000 0.469 18 L N 1.320 122.486 121.223 -0.094 0.000 2.056 18 L HA 0.065 4.405 4.340 0.001 0.000 0.207 18 L C 1.994 178.793 176.870 -0.119 0.000 1.078 18 L CA 1.287 56.069 54.840 -0.097 0.000 0.749 18 L CB -0.625 41.377 42.059 -0.095 0.000 0.901 18 L HN 0.267 nan 8.230 nan 0.000 0.433 19 L N -1.389 119.735 121.223 -0.166 0.000 2.046 19 L HA -0.124 4.217 4.340 0.001 0.000 0.208 19 L C 2.375 179.180 176.870 -0.107 0.000 1.077 19 L CA 1.679 56.414 54.840 -0.175 0.000 0.747 19 L CB -0.706 41.187 42.059 -0.277 0.000 0.896 19 L HN 0.080 nan 8.230 nan 0.000 0.432 20 V N -0.076 119.779 119.914 -0.099 0.000 2.332 20 V HA -0.298 3.822 4.120 0.001 0.000 0.248 20 V C 2.813 178.863 176.094 -0.073 0.000 1.055 20 V CA 1.867 64.117 62.300 -0.084 0.000 1.038 20 V CB -0.943 30.812 31.823 -0.113 0.000 0.651 20 V HN 0.779 nan 8.190 nan 0.000 0.450 21 S N -0.363 115.292 115.700 -0.076 0.000 2.382 21 S HA -0.209 4.261 4.470 0.001 0.000 0.228 21 S C 1.956 176.528 174.600 -0.048 0.000 1.027 21 S CA 1.031 59.194 58.200 -0.061 0.000 0.991 21 S CB -0.341 62.823 63.200 -0.060 0.000 0.823 21 S HN 0.474 nan 8.310 nan 0.000 0.469 22 K N 1.154 121.523 120.400 -0.051 0.000 2.155 22 K HA 0.196 4.516 4.320 0.001 0.000 0.203 22 K C 2.155 178.742 176.600 -0.021 0.000 1.052 22 K CA 1.071 57.336 56.287 -0.037 0.000 0.948 22 K CB -0.568 31.905 32.500 -0.045 0.000 0.728 22 K HN 0.504 nan 8.250 nan 0.000 0.448 23 M N 0.158 119.741 119.600 -0.027 0.000 2.132 23 M HA -0.110 4.370 4.480 0.001 0.000 0.263 23 M C 2.167 178.466 176.300 -0.001 0.000 1.065 23 M CA 1.500 56.794 55.300 -0.010 0.000 1.122 23 M CB -0.241 32.350 32.600 -0.015 0.000 1.365 23 M HN 0.041 nan 8.290 nan 0.000 0.411 24 R N 0.197 120.687 120.500 -0.016 0.000 2.096 24 R HA -0.094 4.246 4.340 0.001 0.000 0.235 24 R C 2.353 178.649 176.300 -0.006 0.000 1.127 24 R CA 1.447 57.538 56.100 -0.015 0.000 0.968 24 R CB -0.565 29.716 30.300 -0.031 0.000 0.861 24 R HN 0.383 nan 8.270 nan 0.000 0.440 25 A N 0.985 123.801 122.820 -0.007 0.000 1.877 25 A HA -0.181 4.140 4.320 0.001 0.000 0.216 25 A C 2.060 179.654 177.584 0.016 0.000 1.186 25 A CA 1.104 53.137 52.037 -0.006 0.000 0.620 25 A CB -0.251 18.743 19.000 -0.010 0.000 0.822 25 A HN 0.176 nan 8.150 nan 0.000 0.443 26 Q N -0.493 119.337 119.800 0.051 0.000 2.079 26 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 26 Q C 2.419 178.523 176.000 0.173 0.000 0.974 26 Q CA 1.621 57.505 55.803 0.136 0.000 0.840 26 Q CB -0.812 28.005 28.738 0.131 0.000 0.898 26 Q HN 0.650 nan 8.270 nan 0.000 0.430 27 A N 0.768 123.645 122.820 0.095 0.000 1.972 27 A HA -0.211 4.110 4.320 0.001 0.000 0.219 27 A C 2.061 179.683 177.584 0.063 0.000 1.169 27 A CA 1.804 53.891 52.037 0.084 0.000 0.635 27 A CB -0.314 18.709 19.000 0.038 0.000 0.810 27 A HN 0.286 nan 8.150 nan 0.000 0.446 28 E N 0.109 120.324 120.200 0.025 0.000 2.072 28 E HA -0.124 4.226 4.350 0.001 0.000 0.190 28 E C 1.989 178.560 176.600 -0.048 0.000 0.982 28 E CA 1.529 57.923 56.400 -0.009 0.000 0.803 28 E CB -0.225 29.462 29.700 -0.022 0.000 0.755 28 E HN 0.585 nan 8.360 nan 0.000 0.453 29 K N -0.939 119.406 120.400 -0.090 0.000 2.063 29 K HA -0.170 4.150 4.320 0.001 0.000 0.208 29 K C 0.803 177.145 176.600 -0.430 0.000 1.048 29 K CA 1.446 57.568 56.287 -0.276 0.000 0.928 29 K CB -0.151 32.131 32.500 -0.364 0.000 0.713 29 K HN 0.236 nan 8.250 nan 0.000 0.442 30 Y N 0.783 121.079 120.300 -0.008 0.000 2.524 30 Y HA 0.205 4.756 4.550 0.001 0.000 0.266 30 Y C -0.440 175.457 175.900 -0.005 0.000 1.180 30 Y CA -0.198 57.899 58.100 -0.006 0.000 1.244 30 Y CB 0.417 38.874 38.460 -0.005 0.000 1.125 30 Y HN 0.125 nan 8.280 nan 0.000 0.524 31 E N -0.507 119.734 120.200 0.069 0.000 2.440 31 E HA -0.180 4.170 4.350 0.001 0.000 0.246 31 E C -0.787 175.848 176.600 0.059 0.000 1.165 31 E CA 0.171 56.599 56.400 0.047 0.000 0.726 31 E CB -1.542 28.176 29.700 0.030 0.000 1.271 31 E HN 0.090 nan 8.360 nan 0.000 0.397 32 V N 1.615 121.572 119.914 0.072 0.000 2.455 32 V HA 0.159 4.279 4.120 0.001 0.000 0.273 32 V C -1.117 174.996 176.094 0.032 0.000 1.045 32 V CA -0.930 61.402 62.300 0.053 0.000 0.976 32 V CB 0.674 32.530 31.823 0.056 0.000 0.993 32 V HN 0.092 nan 8.190 nan 0.000 0.475 33 P HA 0.215 nan 4.420 nan 0.000 0.237 33 P C -0.650 176.659 177.300 0.015 0.000 1.788 33 P CA 0.179 63.291 63.100 0.019 0.000 1.061 33 P CB 0.297 32.010 31.700 0.023 0.000 1.967 34 V N 0.244 120.159 119.914 0.002 0.000 2.962 34 V HA 0.620 4.740 4.120 0.001 0.000 0.313 34 V C -0.494 175.568 176.094 -0.053 0.000 1.099 34 V CA -1.306 60.985 62.300 -0.016 0.000 0.971 34 V CB 2.755 34.576 31.823 -0.003 0.000 1.028 34 V HN 0.027 nan 8.190 nan 0.000 0.430 35 I N 3.275 123.772 120.570 -0.122 0.000 2.406 35 I HA 0.549 4.719 4.170 0.001 0.000 0.290 35 I C -0.857 175.211 176.117 -0.080 0.000 0.999 35 I CA -0.494 60.704 61.300 -0.169 0.000 1.124 35 I CB 1.819 39.567 38.000 -0.420 0.000 1.289 35 I HN 0.549 nan 8.210 nan 0.000 0.441 36 I N 6.275 126.827 120.570 -0.029 0.000 2.406 36 I HA 0.441 4.612 4.170 0.001 0.000 0.290 36 I C -0.504 175.593 176.117 -0.033 0.000 0.999 36 I CA -0.561 60.748 61.300 0.014 0.000 1.124 36 I CB 1.542 39.533 38.000 -0.014 0.000 1.289 36 I HN 0.429 nan 8.210 nan 0.000 0.441 37 E N 4.482 124.660 120.200 -0.037 0.000 2.340 37 E HA 0.705 5.056 4.350 0.001 0.000 0.273 37 E C -1.201 175.073 176.600 -0.543 0.000 0.891 37 E CA -0.902 55.281 56.400 -0.362 0.000 0.757 37 E CB 2.823 32.198 29.700 -0.541 0.000 1.231 37 E HN 0.638 nan 8.360 nan 0.000 0.439 38 A N 2.309 124.701 122.820 -0.714 0.000 2.324 38 A HA 0.838 5.158 4.320 0.001 0.000 0.330 38 A C -1.148 175.875 177.584 -0.934 0.000 1.165 38 A CA -0.377 51.304 52.037 -0.594 0.000 0.813 38 A CB 0.417 19.228 19.000 -0.315 0.000 1.197 38 A HN 0.429 nan 8.150 nan 0.000 0.484 39 F N 1.142 120.882 119.950 -0.351 0.000 2.643 39 F HA 0.604 5.132 4.527 0.001 0.000 0.314 39 F C -2.286 173.495 175.800 -0.031 0.000 1.096 39 F CA -1.958 55.913 58.000 -0.217 0.000 0.953 39 F CB 2.269 41.104 39.000 -0.275 0.000 1.345 39 F HN 0.348 nan 8.300 nan 0.000 0.468 40 P HA 0.099 nan 4.420 nan 0.000 0.276 40 P C 0.176 177.667 177.300 0.319 0.000 1.244 40 P CA -0.166 63.065 63.100 0.219 0.000 0.801 40 P CB 0.961 32.754 31.700 0.154 0.000 1.006 41 E N 1.203 121.542 120.200 0.231 0.000 2.267 41 E HA -0.177 4.174 4.350 0.001 0.000 0.197 41 E C 1.052 177.700 176.600 0.081 0.000 0.998 41 E CA 2.079 58.582 56.400 0.173 0.000 0.830 41 E CB -1.420 28.324 29.700 0.074 0.000 0.751 41 E HN 0.529 nan 8.360 nan 0.000 0.491 42 T N -0.493 114.115 114.554 0.090 0.000 2.962 42 T HA -0.024 4.326 4.350 0.001 0.000 0.270 42 T C 1.951 176.664 174.700 0.022 0.000 1.088 42 T CA 0.757 62.882 62.100 0.042 0.000 1.127 42 T CB -0.265 68.632 68.868 0.049 0.000 0.883 42 T HN 0.182 nan 8.240 nan 0.000 0.493 43 L N 0.167 121.436 121.223 0.075 0.000 2.607 43 L HA 0.455 4.796 4.340 0.001 0.000 0.228 43 L C 2.833 179.649 176.870 -0.089 0.000 1.123 43 L CA 0.166 55.023 54.840 0.028 0.000 0.890 43 L CB -0.450 41.641 42.059 0.054 0.000 1.103 43 L HN 0.297 nan 8.230 nan 0.000 0.468 44 A N 0.844 123.459 122.820 -0.342 0.000 1.948 44 A HA -0.171 4.149 4.320 0.001 0.000 0.220 44 A C 2.301 179.569 177.584 -0.527 0.000 1.177 44 A CA 2.081 53.526 52.037 -0.987 0.000 0.636 44 A CB -0.774 17.733 19.000 -0.822 0.000 0.815 44 A HN 0.443 nan 8.150 nan 0.000 0.449 45 G N -1.178 107.458 108.800 -0.274 0.000 2.426 45 G HA2 -0.076 3.884 3.960 0.001 0.000 0.214 45 G HA3 -0.076 3.884 3.960 0.001 0.000 0.214 45 G C 1.470 176.302 174.900 -0.113 0.000 1.156 45 G CA 0.914 45.913 45.100 -0.168 0.000 0.802 45 G HN 0.646 nan 8.290 nan 0.000 0.534 46 E N 0.047 120.186 120.200 -0.101 0.000 2.051 46 E HA -0.035 4.316 4.350 0.001 0.000 0.189 46 E C 2.238 178.802 176.600 -0.060 0.000 0.979 46 E CA 0.583 56.942 56.400 -0.070 0.000 0.803 46 E CB 0.086 29.747 29.700 -0.064 0.000 0.761 46 E HN 0.047 nan 8.360 nan 0.000 0.451 47 K N -0.017 120.333 120.400 -0.084 0.000 2.167 47 K HA 0.019 4.339 4.320 0.001 0.000 0.203 47 K C 2.088 178.830 176.600 0.236 0.000 1.052 47 K CA 0.897 57.152 56.287 -0.054 0.000 0.956 47 K CB -0.430 31.771 32.500 -0.498 0.000 0.735 47 K HN 0.242 nan 8.250 nan 0.000 0.451 48 G N 1.678 110.582 108.800 0.173 0.000 2.475 48 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 48 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 48 G C 1.376 176.332 174.900 0.094 0.000 1.125 48 G CA 0.515 45.718 45.100 0.172 0.000 0.755 48 G HN 0.411 nan 8.290 nan 0.000 0.565 49 Q N 0.038 119.861 119.800 0.038 0.000 2.297 49 Q HA -0.058 4.283 4.340 0.001 0.000 0.208 49 Q C 1.520 177.523 176.000 0.004 0.000 0.981 49 Q CA 0.918 56.725 55.803 0.007 0.000 0.876 49 Q CB -0.022 28.713 28.738 -0.006 0.000 0.921 49 Q HN 0.447 nan 8.270 nan 0.000 0.446 50 N N -0.561 118.167 118.700 0.047 0.000 2.236 50 N HA 0.164 4.905 4.740 0.001 0.000 0.196 50 N C -0.373 175.031 175.510 -0.176 0.000 1.114 50 N CA 0.125 53.163 53.050 -0.020 0.000 0.859 50 N CB 0.766 39.301 38.487 0.080 0.000 0.982 50 N HN 0.062 nan 8.380 nan 0.000 0.493 51 A N 0.351 123.062 122.820 -0.181 0.000 2.286 51 A HA 0.301 4.622 4.320 0.001 0.000 0.286 51 A C 0.636 178.112 177.584 -0.179 0.000 1.097 51 A CA -0.319 51.479 52.037 -0.398 0.000 0.821 51 A CB 0.949 19.785 19.000 -0.274 0.000 1.076 51 A HN -0.018 nan 8.150 nan 0.000 0.490 52 D N -0.653 119.660 120.400 -0.145 0.000 2.301 52 D HA 0.139 4.780 4.640 0.001 0.000 0.206 52 D C -0.210 176.073 176.300 -0.028 0.000 0.979 52 D CA 1.133 55.094 54.000 -0.064 0.000 0.874 52 D CB 0.940 41.722 40.800 -0.030 0.000 0.968 52 D HN 0.229 nan 8.370 nan 0.000 0.510 53 V N 0.988 120.892 119.914 -0.017 0.000 2.777 53 V HA 0.274 4.394 4.120 0.001 0.000 0.306 53 V C -1.471 174.678 176.094 0.093 0.000 1.112 53 V CA -0.656 61.663 62.300 0.032 0.000 0.917 53 V CB 2.387 34.230 31.823 0.034 0.000 1.018 53 V HN -0.271 nan 8.190 nan 0.000 0.426 54 V N 7.767 127.760 119.914 0.131 0.000 2.370 54 V HA 0.538 4.658 4.120 0.001 0.000 0.283 54 V C -0.170 176.051 176.094 0.212 0.000 1.023 54 V CA -0.437 62.013 62.300 0.250 0.000 0.857 54 V CB 1.420 33.365 31.823 0.203 0.000 0.985 54 V HN 0.700 nan 8.190 nan 0.000 0.443 55 L N 6.108 127.491 121.223 0.266 0.000 2.322 55 L HA 0.609 4.950 4.340 0.001 0.000 0.281 55 L C -0.626 176.383 176.870 0.232 0.000 1.014 55 L CA -0.499 54.456 54.840 0.191 0.000 0.815 55 L CB 1.801 43.950 42.059 0.150 0.000 1.247 55 L HN 0.402 nan 8.230 nan 0.000 0.421 56 L N 2.225 123.535 121.223 0.146 0.000 2.317 56 L HA 0.562 4.902 4.340 0.001 0.000 0.281 56 L C 0.793 177.689 176.870 0.043 0.000 1.024 56 L CA -0.639 54.268 54.840 0.113 0.000 0.810 56 L CB 1.611 43.690 42.059 0.032 0.000 1.240 56 L HN 0.644 nan 8.230 nan 0.000 0.427 57 G N 1.909 110.717 108.800 0.014 0.000 2.544 57 G HA2 0.215 4.175 3.960 0.001 0.000 0.242 57 G HA3 0.215 4.175 3.960 0.001 0.000 0.242 57 G C -1.517 173.251 174.900 -0.220 0.000 1.247 57 G CA -0.846 44.160 45.100 -0.157 0.000 0.840 57 G HN 0.508 nan 8.290 nan 0.000 0.578 58 P HA -0.126 nan 4.420 nan 0.000 0.221 58 P C 1.174 178.399 177.300 -0.124 0.000 1.145 58 P CA 1.001 63.976 63.100 -0.208 0.000 0.795 58 P CB 0.312 31.878 31.700 -0.223 0.000 0.775 59 Q N 0.228 119.940 119.800 -0.147 0.000 2.291 59 Q HA -0.057 4.284 4.340 0.001 0.000 0.206 59 Q C 1.926 177.960 176.000 0.057 0.000 0.976 59 Q CA 1.054 56.844 55.803 -0.021 0.000 0.875 59 Q CB -0.813 27.914 28.738 -0.017 0.000 0.927 59 Q HN 0.483 nan 8.270 nan 0.000 0.450 60 I N -4.764 115.773 120.570 -0.054 0.000 3.856 60 I HA 0.513 4.684 4.170 0.001 0.000 0.330 60 I C 1.191 177.122 176.117 -0.310 0.000 1.546 60 I CA -0.206 60.956 61.300 -0.230 0.000 1.132 60 I CB 0.237 38.108 38.000 -0.216 0.000 1.157 60 I HN -0.070 nan 8.210 nan 0.000 0.440 61 A N 2.134 124.886 122.820 -0.114 0.000 1.940 61 A HA -0.251 4.070 4.320 0.001 0.000 0.219 61 A C 2.158 179.695 177.584 -0.078 0.000 1.176 61 A CA 2.157 54.151 52.037 -0.071 0.000 0.631 61 A CB -1.100 17.899 19.000 -0.001 0.000 0.814 61 A HN 0.824 nan 8.150 nan 0.000 0.446 62 Y N -2.137 118.155 120.300 -0.013 0.000 2.465 62 Y HA -0.020 4.530 4.550 0.000 0.000 0.289 62 Y C 1.827 177.721 175.900 -0.010 0.000 1.150 62 Y CA 1.266 59.359 58.100 -0.011 0.000 1.293 62 Y CB -0.634 37.820 38.460 -0.010 0.000 0.977 62 Y HN 0.217 nan 8.280 nan 0.000 0.556 63 M N -0.169 119.079 119.600 -0.586 0.000 2.561 63 M HA 0.036 4.517 4.480 0.001 0.000 0.238 63 M C 1.720 177.910 176.300 -0.183 0.000 1.131 63 M CA 0.187 55.250 55.300 -0.395 0.000 1.046 63 M CB -0.009 32.286 32.600 -0.509 0.000 1.532 63 M HN 0.468 nan 8.290 nan 0.000 0.497 64 L N 1.970 123.115 121.223 -0.131 0.000 1.997 64 L HA -0.147 4.193 4.340 0.001 0.000 0.216 64 L C -0.903 175.935 176.870 -0.053 0.000 1.074 64 L CA 2.582 57.378 54.840 -0.074 0.000 0.763 64 L CB -1.609 40.425 42.059 -0.042 0.000 0.890 64 L HN 0.077 nan 8.230 nan 0.000 0.434 65 P HA -0.163 nan 4.420 nan 0.000 0.216 65 P C 1.333 178.613 177.300 -0.033 0.000 1.150 65 P CA 1.639 64.725 63.100 -0.023 0.000 0.837 65 P CB -0.041 31.655 31.700 -0.006 0.000 0.786 66 E N -0.718 119.456 120.200 -0.042 0.000 2.072 66 E HA -0.118 4.232 4.350 0.001 0.000 0.191 66 E C 1.996 178.556 176.600 -0.068 0.000 0.985 66 E CA 0.897 57.268 56.400 -0.048 0.000 0.801 66 E CB -0.510 29.159 29.700 -0.051 0.000 0.750 66 E HN 0.260 nan 8.360 nan 0.000 0.452 67 I N 1.146 121.662 120.570 -0.090 0.000 2.315 67 I HA -0.271 3.900 4.170 0.001 0.000 0.248 67 I C 2.404 178.473 176.117 -0.081 0.000 1.117 67 I CA 1.052 62.286 61.300 -0.109 0.000 1.404 67 I CB -0.186 37.728 38.000 -0.142 0.000 1.071 67 I HN 0.101 nan 8.210 nan 0.000 0.419 68 Q N 0.381 120.147 119.800 -0.058 0.000 2.084 68 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 68 Q C 2.362 178.339 176.000 -0.038 0.000 0.978 68 Q CA 1.387 57.166 55.803 -0.040 0.000 0.844 68 Q CB -0.119 28.602 28.738 -0.028 0.000 0.898 68 Q HN 0.432 nan 8.270 nan 0.000 0.426 69 R N -0.083 120.394 120.500 -0.038 0.000 2.115 69 R HA -0.101 4.239 4.340 0.001 0.000 0.230 69 R C 2.101 178.378 176.300 -0.039 0.000 1.111 69 R CA 0.636 56.716 56.100 -0.032 0.000 0.976 69 R CB -0.119 30.165 30.300 -0.027 0.000 0.870 69 R HN 0.159 nan 8.270 nan 0.000 0.445 70 L N 0.392 121.583 121.223 -0.052 0.000 2.109 70 L HA -0.015 4.325 4.340 0.001 0.000 0.207 70 L C 0.614 177.449 176.870 -0.059 0.000 1.086 70 L CA 1.687 56.491 54.840 -0.061 0.000 0.760 70 L CB 0.151 42.159 42.059 -0.086 0.000 0.910 70 L HN 0.039 nan 8.230 nan 0.000 0.437 71 L N 1.232 122.420 121.223 -0.059 0.000 2.581 71 L HA 0.297 4.638 4.340 0.001 0.000 0.241 71 L C -1.550 175.299 176.870 -0.035 0.000 1.265 71 L CA -0.920 53.891 54.840 -0.048 0.000 0.954 71 L CB 0.677 42.702 42.059 -0.057 0.000 1.269 71 L HN -0.016 nan 8.230 nan 0.000 0.475 72 P HA -0.116 nan 4.420 nan 0.000 0.226 72 P C 0.431 177.720 177.300 -0.019 0.000 1.153 72 P CA 1.024 64.110 63.100 -0.022 0.000 0.777 72 P CB 0.146 31.833 31.700 -0.021 0.000 0.794 73 N N -0.502 118.186 118.700 -0.020 0.000 2.273 73 N HA 0.072 4.813 4.740 0.001 0.000 0.231 73 N C -0.069 175.430 175.510 -0.017 0.000 1.134 73 N CA -0.101 52.938 53.050 -0.018 0.000 0.856 73 N CB 0.162 38.638 38.487 -0.019 0.000 1.068 73 N HN -0.021 nan 8.380 nan 0.000 0.510 74 K N 1.229 121.619 120.400 -0.015 0.000 2.464 74 K HA 0.464 4.785 4.320 0.001 0.000 0.253 74 K C -2.936 173.662 176.600 -0.003 0.000 0.933 74 K CA -1.421 54.860 56.287 -0.010 0.000 0.801 74 K CB 2.520 35.016 32.500 -0.008 0.000 1.271 74 K HN 0.015 nan 8.250 nan 0.000 0.430 75 P HA 0.234 nan 4.420 nan 0.000 0.282 75 P C -0.598 176.714 177.300 0.021 0.000 1.262 75 P CA -0.432 62.674 63.100 0.009 0.000 0.773 75 P CB 0.781 32.488 31.700 0.010 0.000 0.879 76 V N 4.220 124.144 119.914 0.017 0.000 2.531 76 V HA 0.481 4.602 4.120 0.001 0.000 0.301 76 V C 0.223 176.332 176.094 0.025 0.000 1.034 76 V CA -0.453 61.863 62.300 0.026 0.000 0.865 76 V CB 1.647 33.471 31.823 0.002 0.000 0.995 76 V HN 0.751 nan 8.190 nan 0.000 0.424 77 E N 3.329 123.554 120.200 0.041 0.000 2.430 77 E HA 0.714 5.064 4.350 0.001 0.000 0.279 77 E C -1.876 174.749 176.600 0.041 0.000 1.003 77 E CA -0.934 55.486 56.400 0.033 0.000 0.801 77 E CB 2.296 32.013 29.700 0.029 0.000 1.313 77 E HN 0.236 nan 8.360 nan 0.000 0.459 78 V N 2.215 122.144 119.914 0.025 0.000 2.546 78 V HA 0.253 4.374 4.120 0.001 0.000 0.284 78 V C 0.429 176.543 176.094 0.033 0.000 1.050 78 V CA -0.535 61.777 62.300 0.020 0.000 0.981 78 V CB 0.896 32.718 31.823 -0.001 0.000 0.990 78 V HN 0.569 nan 8.190 nan 0.000 0.474 79 I N 2.910 123.506 120.570 0.043 0.000 2.529 79 I HA 0.084 4.255 4.170 0.001 0.000 0.284 79 I C 0.614 176.768 176.117 0.061 0.000 1.082 79 I CA -0.032 61.315 61.300 0.078 0.000 1.406 79 I CB 0.511 38.606 38.000 0.158 0.000 1.405 79 I HN 0.688 nan 8.210 nan 0.000 0.548 80 D N 3.926 124.368 120.400 0.070 0.000 2.487 80 D HA -0.065 4.575 4.640 0.001 0.000 0.243 80 D C 1.370 177.721 176.300 0.086 0.000 1.154 80 D CA 0.339 54.375 54.000 0.060 0.000 0.876 80 D CB 0.941 41.773 40.800 0.053 0.000 1.161 80 D HN 0.593 nan 8.370 nan 0.000 0.478 81 S N 3.605 119.339 115.700 0.055 0.000 2.400 81 S HA -0.222 4.248 4.470 0.001 0.000 0.232 81 S C 1.962 176.630 174.600 0.113 0.000 1.025 81 S CA 0.496 58.736 58.200 0.067 0.000 0.993 81 S CB -0.318 62.896 63.200 0.022 0.000 0.808 81 S HN 0.636 nan 8.310 nan 0.000 0.478 82 L N 0.392 121.664 121.223 0.082 0.000 2.072 82 L HA 0.117 4.457 4.340 0.001 0.000 0.205 82 L C 2.526 179.443 176.870 0.078 0.000 1.079 82 L CA 0.967 55.850 54.840 0.071 0.000 0.752 82 L CB -0.285 41.801 42.059 0.046 0.000 0.906 82 L HN 0.347 nan 8.230 nan 0.000 0.436 83 L N -1.673 119.599 121.223 0.082 0.000 2.083 83 L HA -0.276 4.064 4.340 0.001 0.000 0.209 83 L C 2.485 179.404 176.870 0.082 0.000 1.083 83 L CA 1.341 56.221 54.840 0.067 0.000 0.752 83 L CB -0.623 41.474 42.059 0.063 0.000 0.899 83 L HN 0.295 nan 8.230 nan 0.000 0.433 84 Y N 0.800 121.106 120.300 0.010 0.000 2.133 84 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 84 Y C 2.406 178.311 175.900 0.009 0.000 1.134 84 Y CA 1.566 59.672 58.100 0.010 0.000 1.133 84 Y CB -0.590 37.879 38.460 0.016 0.000 0.987 84 Y HN 0.049 nan 8.280 nan 0.000 0.502 85 G N -0.109 108.839 108.800 0.246 0.000 2.442 85 G HA2 -0.323 3.637 3.960 0.001 0.000 0.219 85 G HA3 -0.323 3.637 3.960 0.001 0.000 0.219 85 G C 1.680 176.597 174.900 0.028 0.000 1.141 85 G CA 0.986 46.173 45.100 0.145 0.000 0.763 85 G HN 0.381 nan 8.290 nan 0.000 0.554 86 K N -0.006 120.404 120.400 0.016 0.000 2.486 86 K HA 0.171 4.491 4.320 0.001 0.000 0.194 86 K C 0.702 177.275 176.600 -0.044 0.000 1.033 86 K CA 0.354 56.636 56.287 -0.008 0.000 1.004 86 K CB 0.056 32.560 32.500 0.005 0.000 0.798 86 K HN 0.098 nan 8.250 nan 0.000 0.495 87 V N 1.468 121.325 119.914 -0.095 0.000 5.767 87 V HA -0.216 3.904 4.120 0.001 0.000 0.311 87 V C -0.455 175.590 176.094 -0.082 0.000 0.532 87 V CA 1.162 63.379 62.300 -0.139 0.000 0.659 87 V CB -2.004 29.741 31.823 -0.130 0.000 0.353 87 V HN 0.460 nan 8.190 nan 0.000 1.082 88 D N 1.427 121.794 120.400 -0.055 0.000 2.470 88 D HA 0.456 5.096 4.640 0.001 0.000 0.226 88 D C 1.435 177.719 176.300 -0.027 0.000 1.196 88 D CA 0.788 54.772 54.000 -0.028 0.000 0.979 88 D CB 0.944 41.739 40.800 -0.009 0.000 1.059 88 D HN 0.402 nan 8.370 nan 0.000 0.515 89 G N 2.935 111.719 108.800 -0.028 0.000 2.440 89 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 89 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 89 G C 1.318 176.217 174.900 -0.003 0.000 1.154 89 G CA 0.435 45.523 45.100 -0.019 0.000 0.767 89 G HN 0.504 nan 8.290 nan 0.000 0.552 90 L N 1.517 122.742 121.223 0.004 0.000 2.056 90 L HA 0.196 4.536 4.340 0.001 0.000 0.207 90 L C 2.822 179.676 176.870 -0.026 0.000 1.078 90 L CA 2.299 57.135 54.840 -0.007 0.000 0.749 90 L CB -1.057 40.999 42.059 -0.004 0.000 0.901 90 L HN 0.164 nan 8.230 nan 0.000 0.433 91 G N -1.113 107.677 108.800 -0.017 0.000 2.418 91 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 91 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 91 G C 1.488 176.386 174.900 -0.002 0.000 1.158 91 G CA 1.136 46.228 45.100 -0.012 0.000 0.771 91 G HN 0.338 nan 8.290 nan 0.000 0.545 92 V N 0.598 120.515 119.914 0.006 0.000 2.453 92 V HA -0.066 4.055 4.120 0.001 0.000 0.247 92 V C 2.628 178.731 176.094 0.014 0.000 1.048 92 V CA 1.363 63.675 62.300 0.020 0.000 1.049 92 V CB -0.343 31.498 31.823 0.030 0.000 0.672 92 V HN 0.335 nan 8.190 nan 0.000 0.457 93 L N 0.394 121.619 121.223 0.003 0.000 2.042 93 L HA -0.177 4.163 4.340 0.001 0.000 0.210 93 L C 2.403 179.268 176.870 -0.009 0.000 1.076 93 L CA 2.003 56.844 54.840 0.001 0.000 0.749 93 L CB -0.680 41.378 42.059 -0.001 0.000 0.893 93 L HN 0.206 nan 8.230 nan 0.000 0.432 94 K N -0.625 119.761 120.400 -0.024 0.000 2.063 94 K HA -0.133 4.187 4.320 0.001 0.000 0.208 94 K C 2.072 178.664 176.600 -0.013 0.000 1.048 94 K CA 1.396 57.664 56.287 -0.032 0.000 0.928 94 K CB -0.427 32.045 32.500 -0.046 0.000 0.713 94 K HN 0.494 nan 8.250 nan 0.000 0.442 95 A N 1.357 124.177 122.820 -0.000 0.000 1.972 95 A HA -0.094 4.226 4.320 0.001 0.000 0.219 95 A C 2.316 179.910 177.584 0.016 0.000 1.169 95 A CA 1.770 53.813 52.037 0.010 0.000 0.635 95 A CB -0.535 18.478 19.000 0.021 0.000 0.810 95 A HN 0.344 nan 8.150 nan 0.000 0.446 96 A N -0.665 122.166 122.820 0.019 0.000 1.897 96 A HA 0.062 4.383 4.320 0.001 0.000 0.215 96 A C 2.201 179.794 177.584 0.016 0.000 1.181 96 A CA 1.576 53.628 52.037 0.025 0.000 0.620 96 A CB -0.852 18.166 19.000 0.031 0.000 0.821 96 A HN 0.342 nan 8.150 nan 0.000 0.443 97 V N 0.006 119.925 119.914 0.007 0.000 2.343 97 V HA -0.247 3.873 4.120 0.001 0.000 0.247 97 V C 3.057 179.152 176.094 0.002 0.000 1.051 97 V CA 1.892 64.194 62.300 0.003 0.000 1.036 97 V CB -1.167 30.653 31.823 -0.006 0.000 0.654 97 V HN 0.612 nan 8.190 nan 0.000 0.451 98 A N 0.098 122.918 122.820 -0.000 0.000 1.883 98 A HA -0.164 4.156 4.320 0.001 0.000 0.217 98 A C 2.442 180.029 177.584 0.004 0.000 1.186 98 A CA 2.196 54.233 52.037 -0.000 0.000 0.624 98 A CB -0.896 18.103 19.000 -0.001 0.000 0.822 98 A HN 0.586 nan 8.150 nan 0.000 0.444 99 A N -0.289 122.537 122.820 0.009 0.000 1.978 99 A HA -0.096 4.224 4.320 0.001 0.000 0.220 99 A C 2.108 179.697 177.584 0.009 0.000 1.170 99 A CA 1.577 53.621 52.037 0.012 0.000 0.636 99 A CB -0.610 18.401 19.000 0.020 0.000 0.810 99 A HN 0.530 nan 8.150 nan 0.000 0.448 100 I N -0.924 119.651 120.570 0.009 0.000 2.252 100 I HA -0.241 3.929 4.170 0.001 0.000 0.245 100 I C 2.513 178.631 176.117 0.003 0.000 1.102 100 I CA 1.505 62.809 61.300 0.006 0.000 1.385 100 I CB -0.251 37.753 38.000 0.007 0.000 1.064 100 I HN 0.272 nan 8.210 nan 0.000 0.414 101 K N 0.905 121.306 120.400 0.002 0.000 2.001 101 K HA -0.210 4.110 4.320 0.001 0.000 0.208 101 K C 2.154 178.755 176.600 0.001 0.000 1.048 101 K CA 1.316 57.604 56.287 0.001 0.000 0.932 101 K CB -0.168 32.332 32.500 -0.000 0.000 0.715 101 K HN 0.098 nan 8.250 nan 0.000 0.437 102 K N 0.522 120.922 120.400 0.001 0.000 2.360 102 K HA -0.123 4.198 4.320 0.001 0.000 0.201 102 K C 1.723 178.323 176.600 0.001 0.000 1.046 102 K CA 1.097 57.385 56.287 0.001 0.000 0.940 102 K CB 0.044 32.545 32.500 0.002 0.000 0.748 102 K HN 0.163 nan 8.250 nan 0.000 0.465 103 A N 0.363 123.184 122.820 0.001 0.000 1.984 103 A HA 0.165 4.485 4.320 0.001 0.000 0.214 103 A C 2.012 179.595 177.584 -0.002 0.000 1.173 103 A CA 0.912 52.949 52.037 -0.000 0.000 0.673 103 A CB -0.165 18.835 19.000 0.000 0.000 0.830 103 A HN 0.345 nan 8.150 nan 0.000 0.453 104 A N -1.262 121.557 122.820 -0.002 0.000 2.238 104 A HA 0.637 4.957 4.320 0.001 0.000 0.208 104 A C 0.822 178.405 177.584 -0.002 0.000 1.177 104 A CA 1.140 53.176 52.037 -0.002 0.000 0.804 104 A CB -0.701 18.298 19.000 -0.002 0.000 0.823 104 A HN 1.573 nan 8.150 nan 0.000 0.482 105 A N 0.000 122.819 122.820 -0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 0.001 0.000 0.244 105 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 105 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486