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 2x5h_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMASLKEIID ELGKQAKEQN KIASRIMKIK GIKRIVVQLN AVPQDGKIRY DATA SEQUENCE SMTIHSQNNF RKQIGITPQD AEDLKLIAEF LEKYSDFLNE YV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 1 M N 0.251 119.845 119.600 -0.009 0.000 2.108 1 M HA 0.008 4.488 4.480 -0.001 0.000 0.261 1 M C 2.523 178.814 176.300 -0.016 0.000 1.066 1 M CA 2.912 58.203 55.300 -0.014 0.000 1.107 1 M CB -0.257 32.335 32.600 -0.014 0.000 1.356 1 M HN 0.765 nan 8.290 nan 0.000 0.406 2 A N -0.888 121.925 122.820 -0.011 0.000 1.902 2 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 2 A C 2.189 179.767 177.584 -0.010 0.000 1.181 2 A CA 2.182 54.213 52.037 -0.010 0.000 0.623 2 A CB -1.089 17.907 19.000 -0.007 0.000 0.818 2 A HN 0.615 nan 8.150 nan 0.000 0.443 3 S N -0.869 114.826 115.700 -0.008 0.000 2.355 3 S HA -0.118 4.351 4.470 -0.001 0.000 0.222 3 S C 1.932 176.526 174.600 -0.010 0.000 1.031 3 S CA 1.414 59.610 58.200 -0.006 0.000 0.993 3 S CB -0.430 62.769 63.200 -0.003 0.000 0.859 3 S HN 0.437 nan 8.310 nan 0.000 0.453 4 L N 2.266 123.480 121.223 -0.015 0.000 2.042 4 L HA -0.006 4.333 4.340 -0.001 0.000 0.210 4 L C 2.303 179.148 176.870 -0.040 0.000 1.076 4 L CA 2.223 57.048 54.840 -0.025 0.000 0.749 4 L CB -0.921 41.121 42.059 -0.028 0.000 0.893 4 L HN 0.352 nan 8.230 nan 0.000 0.432 5 K N -0.784 119.592 120.400 -0.039 0.000 2.032 5 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 5 K C 1.952 178.533 176.600 -0.033 0.000 1.048 5 K CA 1.754 58.013 56.287 -0.046 0.000 0.927 5 K CB -0.105 32.375 32.500 -0.034 0.000 0.712 5 K HN 0.353 nan 8.250 nan 0.000 0.441 6 E N 0.580 120.769 120.200 -0.017 0.000 2.072 6 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 6 E C 2.153 178.754 176.600 0.002 0.000 0.985 6 E CA 1.189 57.586 56.400 -0.005 0.000 0.801 6 E CB -0.168 29.531 29.700 -0.001 0.000 0.750 6 E HN 0.452 nan 8.360 nan 0.000 0.452 7 I N 1.005 121.574 120.570 -0.001 0.000 2.226 7 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 7 I C 2.471 178.603 176.117 0.025 0.000 1.100 7 I CA 0.968 62.275 61.300 0.012 0.000 1.374 7 I CB -0.262 37.743 38.000 0.008 0.000 1.057 7 I HN 0.037 nan 8.210 nan 0.000 0.413 8 I N 0.612 121.172 120.570 -0.016 0.000 2.163 8 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 8 I C 2.098 178.255 176.117 0.067 0.000 1.085 8 I CA 1.477 62.749 61.300 -0.047 0.000 1.347 8 I CB -0.512 37.334 38.000 -0.257 0.000 1.044 8 I HN 0.243 nan 8.210 nan 0.000 0.408 9 D N 0.704 121.124 120.400 0.034 0.000 2.117 9 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 9 D C 2.118 178.464 176.300 0.077 0.000 0.987 9 D CA 1.268 55.308 54.000 0.066 0.000 0.829 9 D CB -0.252 40.568 40.800 0.032 0.000 0.961 9 D HN 0.427 nan 8.370 nan 0.000 0.460 10 E N -0.157 120.077 120.200 0.056 0.000 2.106 10 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 10 E C 2.017 178.651 176.600 0.057 0.000 0.984 10 E CA 0.122 56.549 56.400 0.045 0.000 0.806 10 E CB 0.009 29.727 29.700 0.029 0.000 0.750 10 E HN 0.084 nan 8.360 nan 0.000 0.458 11 L N 0.577 121.853 121.223 0.089 0.000 2.056 11 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 11 L C 2.225 179.146 176.870 0.085 0.000 1.078 11 L CA 1.946 56.845 54.840 0.099 0.000 0.749 11 L CB -0.799 41.356 42.059 0.159 0.000 0.901 11 L HN 0.121 nan 8.230 nan 0.000 0.433 12 G N -1.098 107.787 108.800 0.142 0.000 2.446 12 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.217 12 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.217 12 G C 1.729 176.645 174.900 0.027 0.000 1.168 12 G CA 0.928 46.068 45.100 0.067 0.000 0.771 12 G HN 0.371 nan 8.290 nan 0.000 0.551 13 K N -0.072 120.353 120.400 0.042 0.000 2.044 13 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 13 K C 2.553 179.158 176.600 0.008 0.000 1.049 13 K CA 1.799 58.099 56.287 0.022 0.000 0.927 13 K CB -0.236 32.279 32.500 0.025 0.000 0.713 13 K HN 0.445 nan 8.250 nan 0.000 0.443 14 Q N -0.298 119.508 119.800 0.010 0.000 2.096 14 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 14 Q C 1.893 177.886 176.000 -0.012 0.000 0.982 14 Q CA 1.669 57.472 55.803 -0.001 0.000 0.850 14 Q CB -0.167 28.572 28.738 0.002 0.000 0.901 14 Q HN 0.441 nan 8.270 nan 0.000 0.422 15 A N 0.997 123.804 122.820 -0.021 0.000 1.933 15 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 15 A C 2.008 179.572 177.584 -0.035 0.000 1.175 15 A CA 1.626 53.639 52.037 -0.040 0.000 0.628 15 A CB -0.471 18.483 19.000 -0.076 0.000 0.814 15 A HN 0.358 nan 8.150 nan 0.000 0.444 16 K N -0.278 120.106 120.400 -0.027 0.000 2.057 16 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 16 K C 1.882 178.473 176.600 -0.014 0.000 1.050 16 K CA 1.535 57.810 56.287 -0.020 0.000 0.935 16 K CB -0.147 32.346 32.500 -0.012 0.000 0.715 16 K HN 0.606 nan 8.250 nan 0.000 0.439 17 E N 0.071 120.265 120.200 -0.011 0.000 2.107 17 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 17 E C 1.642 178.236 176.600 -0.011 0.000 0.982 17 E CA 0.927 57.322 56.400 -0.008 0.000 0.809 17 E CB 0.213 29.910 29.700 -0.005 0.000 0.756 17 E HN 0.391 nan 8.360 nan 0.000 0.459 18 Q N 0.091 119.883 119.800 -0.013 0.000 2.282 18 Q HA 0.099 4.438 4.340 -0.001 0.000 0.206 18 Q C -0.411 175.579 176.000 -0.017 0.000 0.878 18 Q CA -0.229 55.565 55.803 -0.015 0.000 0.944 18 Q CB 0.591 29.320 28.738 -0.016 0.000 1.100 18 Q HN 0.165 nan 8.270 nan 0.000 0.509 19 N N 2.013 120.701 118.700 -0.019 0.000 2.740 19 N HA -0.178 4.562 4.740 -0.001 0.000 0.248 19 N C -0.801 174.695 175.510 -0.023 0.000 1.062 19 N CA 1.649 54.687 53.050 -0.020 0.000 0.704 19 N CB -1.136 37.342 38.487 -0.015 0.000 0.968 19 N HN 0.517 nan 8.380 nan 0.000 0.547 20 K N -1.459 118.925 120.400 -0.027 0.000 2.533 20 K HA 0.546 4.865 4.320 -0.001 0.000 0.284 20 K C -0.600 175.978 176.600 -0.037 0.000 1.025 20 K CA -0.897 55.373 56.287 -0.028 0.000 0.900 20 K CB 1.125 33.611 32.500 -0.024 0.000 1.519 20 K HN -0.045 nan 8.250 nan 0.000 0.432 21 I N 1.642 122.192 120.570 -0.035 0.000 2.533 21 I HA 0.201 4.370 4.170 -0.001 0.000 0.284 21 I C -0.030 176.067 176.117 -0.033 0.000 1.109 21 I CA -0.133 61.143 61.300 -0.039 0.000 1.412 21 I CB 1.124 39.109 38.000 -0.025 0.000 1.396 21 I HN 0.710 nan 8.210 nan 0.000 0.543 22 A N 5.292 128.091 122.820 -0.035 0.000 2.337 22 A HA 0.811 5.130 4.320 -0.001 0.000 0.329 22 A C -0.477 177.104 177.584 -0.005 0.000 1.146 22 A CA -0.387 51.637 52.037 -0.022 0.000 0.800 22 A CB 1.241 20.232 19.000 -0.016 0.000 1.220 22 A HN 0.629 nan 8.150 nan 0.000 0.472 23 S N 0.015 115.710 115.700 -0.008 0.000 2.548 23 S HA 0.797 5.266 4.470 -0.001 0.000 0.286 23 S C -0.569 174.028 174.600 -0.005 0.000 1.098 23 S CA -0.639 57.563 58.200 0.004 0.000 0.930 23 S CB 1.820 65.008 63.200 -0.019 0.000 1.070 23 S HN 0.830 nan 8.310 nan 0.000 0.480 24 R N 1.591 122.102 120.500 0.019 0.000 2.574 24 R HA 0.569 4.909 4.340 -0.001 0.000 0.288 24 R C -1.745 174.571 176.300 0.026 0.000 1.004 24 R CA -0.451 55.656 56.100 0.012 0.000 0.895 24 R CB 0.402 30.718 30.300 0.027 0.000 1.191 24 R HN 0.674 nan 8.270 nan 0.000 0.444 25 I N 5.172 125.753 120.570 0.017 0.000 2.471 25 I HA 0.167 4.337 4.170 -0.001 0.000 0.286 25 I C 0.474 176.620 176.117 0.048 0.000 1.079 25 I CA -0.058 61.273 61.300 0.051 0.000 1.398 25 I CB 0.818 38.860 38.000 0.071 0.000 1.403 25 I HN 0.411 nan 8.210 nan 0.000 0.530 26 M N 6.340 125.974 119.600 0.057 0.000 2.238 26 M HA 0.151 4.630 4.480 -0.001 0.000 0.347 26 M C 0.076 176.400 176.300 0.039 0.000 1.173 26 M CA -0.259 55.068 55.300 0.044 0.000 1.147 26 M CB 0.443 33.071 32.600 0.045 0.000 1.547 26 M HN 0.315 nan 8.290 nan 0.000 0.455 27 K N 4.490 124.908 120.400 0.029 0.000 2.183 27 K HA 0.444 4.763 4.320 -0.001 0.000 0.272 27 K C -0.542 176.072 176.600 0.023 0.000 1.113 27 K CA 0.038 56.340 56.287 0.025 0.000 0.949 27 K CB -0.262 32.249 32.500 0.019 0.000 1.365 27 K HN 0.602 nan 8.250 nan 0.000 0.420 28 I N 3.285 123.871 120.570 0.026 0.000 2.355 28 I HA 0.135 4.304 4.170 -0.001 0.000 0.288 28 I C 0.038 176.167 176.117 0.020 0.000 0.999 28 I CA -1.123 60.190 61.300 0.022 0.000 1.163 28 I CB 1.209 39.225 38.000 0.025 0.000 1.316 28 I HN 0.014 nan 8.210 nan 0.000 0.454 29 K N 4.039 124.449 120.400 0.016 0.000 2.412 29 K HA 0.380 4.699 4.320 -0.001 0.000 0.281 29 K C 0.920 177.528 176.600 0.013 0.000 1.027 29 K CA 0.697 56.992 56.287 0.014 0.000 0.989 29 K CB 0.340 32.847 32.500 0.011 0.000 0.935 29 K HN 0.875 nan 8.250 nan 0.000 0.475 30 G N 2.266 111.073 108.800 0.013 0.000 2.194 30 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.236 30 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.236 30 G C 0.156 175.063 174.900 0.012 0.000 0.987 30 G CA -0.443 44.664 45.100 0.012 0.000 0.635 30 G HN 0.451 nan 8.290 nan 0.000 0.520 31 I N 1.056 121.634 120.570 0.014 0.000 2.648 31 I HA 0.158 4.327 4.170 -0.001 0.000 0.284 31 I C 1.311 177.434 176.117 0.011 0.000 1.153 31 I CA 0.491 61.799 61.300 0.014 0.000 1.426 31 I CB 1.162 39.173 38.000 0.018 0.000 1.381 31 I HN 0.029 nan 8.210 nan 0.000 0.571 32 K N 4.938 125.342 120.400 0.006 0.000 2.313 32 K HA 0.126 4.445 4.320 -0.001 0.000 0.197 32 K C 1.493 178.091 176.600 -0.004 0.000 1.061 32 K CA 0.557 56.846 56.287 0.003 0.000 0.980 32 K CB 0.875 33.377 32.500 0.003 0.000 0.888 32 K HN 0.560 nan 8.250 nan 0.000 0.502 33 R N -0.544 119.949 120.500 -0.012 0.000 3.001 33 R HA 0.301 4.640 4.340 -0.001 0.000 0.160 33 R C -0.276 175.991 176.300 -0.054 0.000 0.830 33 R CA 0.046 56.127 56.100 -0.032 0.000 1.363 33 R CB 0.939 31.222 30.300 -0.028 0.000 1.669 33 R HN -0.102 nan 8.270 nan 0.000 0.553 34 I N 4.126 124.676 120.570 -0.034 0.000 2.307 34 I HA 0.244 4.414 4.170 -0.001 0.000 0.289 34 I C -0.012 176.101 176.117 -0.006 0.000 1.021 34 I CA -0.905 60.374 61.300 -0.034 0.000 1.224 34 I CB 1.608 39.596 38.000 -0.020 0.000 1.376 34 I HN -0.057 nan 8.210 nan 0.000 0.470 35 V N 4.956 124.871 119.914 0.002 0.000 2.850 35 V HA 0.610 4.730 4.120 -0.001 0.000 0.315 35 V C -0.124 176.041 176.094 0.119 0.000 1.064 35 V CA -0.670 61.663 62.300 0.055 0.000 0.979 35 V CB 1.963 33.828 31.823 0.069 0.000 1.039 35 V HN 0.344 nan 8.190 nan 0.000 0.452 36 V N 3.172 123.155 119.914 0.115 0.000 2.427 36 V HA 0.487 4.606 4.120 -0.001 0.000 0.286 36 V C -0.047 176.140 176.094 0.156 0.000 1.034 36 V CA -0.206 62.174 62.300 0.134 0.000 0.893 36 V CB 1.149 33.022 31.823 0.084 0.000 0.982 36 V HN 1.076 nan 8.190 nan 0.000 0.452 37 Q N 3.221 123.146 119.800 0.209 0.000 2.337 37 Q HA 0.633 4.972 4.340 -0.001 0.000 0.266 37 Q C -1.545 174.544 176.000 0.149 0.000 1.023 37 Q CA -0.818 55.083 55.803 0.164 0.000 0.829 37 Q CB 2.132 30.973 28.738 0.172 0.000 1.306 37 Q HN 0.679 nan 8.270 nan 0.000 0.449 38 L N 4.042 125.334 121.223 0.114 0.000 2.307 38 L HA 0.517 4.857 4.340 -0.001 0.000 0.282 38 L C -1.430 175.523 176.870 0.137 0.000 1.051 38 L CA -0.043 54.875 54.840 0.130 0.000 0.804 38 L CB 1.284 43.412 42.059 0.114 0.000 1.197 38 L HN 0.641 nan 8.230 nan 0.000 0.431 39 N N 4.444 123.237 118.700 0.155 0.000 2.354 39 N HA 0.561 5.301 4.740 -0.001 0.000 0.287 39 N C -1.133 174.406 175.510 0.048 0.000 1.016 39 N CA -0.496 52.610 53.050 0.094 0.000 0.871 39 N CB 2.063 40.593 38.487 0.071 0.000 1.299 39 N HN 0.704 nan 8.380 nan 0.000 0.482 40 A N 1.903 124.686 122.820 -0.061 0.000 2.269 40 A HA 0.484 4.803 4.320 -0.001 0.000 0.302 40 A C -0.161 177.275 177.584 -0.247 0.000 1.266 40 A CA -0.508 51.313 52.037 -0.360 0.000 0.894 40 A CB 0.158 18.999 19.000 -0.265 0.000 1.147 40 A HN 0.415 nan 8.150 nan 0.000 0.537 41 V N 6.173 125.917 119.914 -0.283 0.000 2.326 41 V HA 0.322 4.441 4.120 -0.001 0.000 0.281 41 V C -2.293 173.712 176.094 -0.148 0.000 1.015 41 V CA -1.670 60.537 62.300 -0.154 0.000 0.823 41 V CB 1.334 33.097 31.823 -0.100 0.000 1.009 41 V HN 0.807 nan 8.190 nan 0.000 0.436 42 P HA 0.236 nan 4.420 nan 0.000 0.271 42 P C -0.777 176.488 177.300 -0.057 0.000 1.226 42 P CA -0.082 62.969 63.100 -0.082 0.000 0.765 42 P CB 0.657 32.321 31.700 -0.061 0.000 0.835 43 Q N 1.792 121.562 119.800 -0.049 0.000 2.397 43 Q HA 0.168 4.507 4.340 -0.001 0.000 0.260 43 Q C -0.802 175.184 176.000 -0.023 0.000 1.002 43 Q CA -0.486 55.298 55.803 -0.032 0.000 0.716 43 Q CB 0.807 29.528 28.738 -0.028 0.000 1.258 43 Q HN 0.397 nan 8.270 nan 0.000 0.477 44 D N 2.260 122.649 120.400 -0.019 0.000 2.802 44 D HA -0.212 4.427 4.640 -0.001 0.000 0.229 44 D C 0.784 177.076 176.300 -0.012 0.000 1.203 44 D CA 1.990 55.982 54.000 -0.013 0.000 0.712 44 D CB -0.893 39.901 40.800 -0.009 0.000 0.973 44 D HN 1.021 nan 8.370 nan 0.000 0.407 45 G N 0.463 109.254 108.800 -0.016 0.000 2.162 45 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 45 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 45 G C 0.376 175.269 174.900 -0.012 0.000 0.976 45 G CA 0.793 45.885 45.100 -0.013 0.000 0.655 45 G HN 0.643 nan 8.290 nan 0.000 0.533 46 K N -0.234 120.156 120.400 -0.017 0.000 2.318 46 K HA 0.661 4.980 4.320 -0.001 0.000 0.249 46 K C -0.239 176.335 176.600 -0.044 0.000 0.942 46 K CA -1.129 55.149 56.287 -0.016 0.000 0.808 46 K CB 1.608 34.105 32.500 -0.005 0.000 1.189 46 K HN 0.007 nan 8.250 nan 0.000 0.428 47 I N 3.290 123.827 120.570 -0.055 0.000 2.321 47 I HA 0.331 4.501 4.170 -0.001 0.000 0.291 47 I C 0.184 176.205 176.117 -0.159 0.000 0.998 47 I CA -0.412 60.794 61.300 -0.156 0.000 1.227 47 I CB 1.072 38.952 38.000 -0.199 0.000 1.368 47 I HN 0.505 nan 8.210 nan 0.000 0.466 48 R N 4.752 125.129 120.500 -0.204 0.000 2.828 48 R HA 0.644 4.984 4.340 -0.001 0.000 0.264 48 R C -1.328 174.800 176.300 -0.286 0.000 1.022 48 R CA -0.597 55.444 56.100 -0.100 0.000 1.021 48 R CB 1.801 32.090 30.300 -0.018 0.000 1.163 48 R HN 0.334 nan 8.270 nan 0.000 0.494 49 Y N -0.550 119.757 120.300 0.012 0.000 2.524 49 Y HA 0.483 5.033 4.550 -0.001 0.000 0.344 49 Y C 0.171 176.083 175.900 0.019 0.000 1.012 49 Y CA -0.543 57.566 58.100 0.016 0.000 1.068 49 Y CB 2.400 40.870 38.460 0.016 0.000 1.249 49 Y HN 0.644 nan 8.280 nan 0.000 0.468 50 S N 2.103 117.905 115.700 0.171 0.000 2.627 50 S HA 0.820 5.289 4.470 -0.001 0.000 0.283 50 S C -1.181 173.494 174.600 0.124 0.000 1.127 50 S CA -0.959 57.310 58.200 0.115 0.000 0.863 50 S CB 1.872 65.114 63.200 0.070 0.000 1.121 50 S HN 0.646 nan 8.310 nan 0.000 0.479 51 M N 1.941 121.598 119.600 0.095 0.000 2.464 51 M HA 0.532 5.012 4.480 -0.001 0.000 0.308 51 M C -1.099 175.250 176.300 0.082 0.000 1.127 51 M CA -0.399 54.959 55.300 0.097 0.000 0.913 51 M CB 2.702 35.347 32.600 0.075 0.000 1.689 51 M HN 1.022 nan 8.290 nan 0.000 0.445 52 T N 0.794 115.419 114.554 0.119 0.000 2.900 52 T HA 0.794 5.144 4.350 -0.001 0.000 0.295 52 T C -0.547 174.197 174.700 0.073 0.000 1.044 52 T CA -0.923 61.207 62.100 0.050 0.000 0.995 52 T CB 1.494 70.391 68.868 0.049 0.000 1.072 52 T HN 0.665 nan 8.240 nan 0.000 0.473 53 I N -0.183 120.342 120.570 -0.075 0.000 2.460 53 I HA 0.690 4.859 4.170 -0.001 0.000 0.298 53 I C -0.608 175.377 176.117 -0.220 0.000 0.989 53 I CA -0.991 60.301 61.300 -0.014 0.000 1.173 53 I CB 1.430 39.423 38.000 -0.012 0.000 1.338 53 I HN 0.677 nan 8.210 nan 0.000 0.456 54 H N 2.630 121.662 119.070 -0.063 0.000 2.851 54 H HA 0.265 4.820 4.556 -0.002 0.000 0.372 54 H C -0.865 174.292 175.328 -0.285 0.000 1.158 54 H CA -0.898 55.048 56.048 -0.169 0.000 1.159 54 H CB 2.328 31.936 29.762 -0.256 0.000 1.757 54 H HN 0.740 nan 8.280 nan 0.000 0.546 55 S N 1.130 116.728 115.700 -0.171 0.000 2.516 55 S HA -0.034 4.436 4.470 -0.001 0.000 0.282 55 S C 1.170 175.471 174.600 -0.498 0.000 1.286 55 S CA -0.264 57.799 58.200 -0.228 0.000 1.066 55 S CB 0.686 63.804 63.200 -0.135 0.000 0.884 55 S HN 0.616 nan 8.310 nan 0.000 0.491 56 Q N 3.606 123.158 119.800 -0.412 0.000 2.226 56 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 56 Q C 1.140 177.023 176.000 -0.194 0.000 0.975 56 Q CA 1.599 57.146 55.803 -0.427 0.000 0.866 56 Q CB -0.158 28.502 28.738 -0.130 0.000 0.915 56 Q HN 0.801 nan 8.270 nan 0.000 0.440 57 N N 0.315 118.940 118.700 -0.126 0.000 2.412 57 N HA -0.035 4.705 4.740 -0.001 0.000 0.184 57 N C -0.434 175.080 175.510 0.006 0.000 1.101 57 N CA 0.140 53.175 53.050 -0.024 0.000 0.881 57 N CB 0.434 38.909 38.487 -0.019 0.000 0.969 57 N HN -0.002 nan 8.380 nan 0.000 0.459 58 N N -0.444 118.230 118.700 -0.043 0.000 3.112 58 N HA 0.052 4.791 4.740 -0.001 0.000 0.231 58 N C -0.814 174.719 175.510 0.038 0.000 1.385 58 N CA -0.415 52.660 53.050 0.043 0.000 0.790 58 N CB -0.416 38.087 38.487 0.027 0.000 1.563 58 N HN -0.165 nan 8.380 nan 0.000 0.613 59 F N 1.502 121.498 119.950 0.076 0.000 2.408 59 F HA 0.090 4.616 4.527 -0.001 0.000 0.300 59 F C 2.122 178.054 175.800 0.219 0.000 1.090 59 F CA 0.751 58.844 58.000 0.156 0.000 1.427 59 F CB 0.279 39.304 39.000 0.041 0.000 1.070 59 F HN 0.344 nan 8.300 nan 0.000 0.549 60 R N 0.095 120.741 120.500 0.244 0.000 2.148 60 R HA -0.063 4.276 4.340 -0.001 0.000 0.227 60 R C 0.428 176.776 176.300 0.079 0.000 1.103 60 R CA 0.664 56.854 56.100 0.150 0.000 0.983 60 R CB -0.239 30.120 30.300 0.098 0.000 0.874 60 R HN -0.008 nan 8.270 nan 0.000 0.451 61 K N 2.983 123.412 120.400 0.049 0.000 2.278 61 K HA 0.017 4.337 4.320 -0.001 0.000 0.289 61 K C 0.099 176.663 176.600 -0.060 0.000 1.080 61 K CA 0.382 56.663 56.287 -0.010 0.000 0.934 61 K CB 0.453 32.939 32.500 -0.023 0.000 1.093 61 K HN 0.361 nan 8.250 nan 0.000 0.459 62 Q N 2.236 121.971 119.800 -0.107 0.000 2.575 62 Q HA 0.665 5.005 4.340 -0.001 0.000 0.290 62 Q C -0.902 174.991 176.000 -0.177 0.000 0.963 62 Q CA -1.056 54.593 55.803 -0.256 0.000 0.783 62 Q CB 1.596 30.041 28.738 -0.487 0.000 1.467 62 Q HN 0.470 nan 8.270 nan 0.000 0.402 63 I N -2.425 118.030 120.570 -0.192 0.000 2.894 63 I HA 0.829 4.998 4.170 -0.001 0.000 0.302 63 I C -0.361 175.694 176.117 -0.103 0.000 1.188 63 I CA -1.105 60.127 61.300 -0.113 0.000 1.014 63 I CB 2.327 40.284 38.000 -0.072 0.000 1.242 63 I HN 0.744 nan 8.210 nan 0.000 0.430 64 G N 4.331 113.097 108.800 -0.058 0.000 2.415 64 G HA2 0.607 4.567 3.960 -0.001 0.000 0.269 64 G HA3 0.607 4.567 3.960 -0.001 0.000 0.269 64 G C -0.555 174.336 174.900 -0.015 0.000 1.209 64 G CA -0.604 44.480 45.100 -0.027 0.000 0.835 64 G HN 0.909 nan 8.290 nan 0.000 0.534 65 I N -0.884 119.687 120.570 0.002 0.000 3.074 65 I HA 0.896 5.065 4.170 -0.001 0.000 0.310 65 I C -0.090 176.039 176.117 0.019 0.000 1.153 65 I CA -1.065 60.239 61.300 0.007 0.000 0.993 65 I CB 2.637 40.641 38.000 0.007 0.000 1.237 65 I HN 0.604 nan 8.210 nan 0.000 0.443 66 T N -1.008 113.556 114.554 0.016 0.000 2.864 66 T HA 0.597 4.946 4.350 -0.001 0.000 0.289 66 T C -2.405 172.305 174.700 0.016 0.000 1.082 66 T CA -1.861 60.251 62.100 0.020 0.000 1.009 66 T CB 1.635 70.514 68.868 0.018 0.000 1.234 66 T HN 0.456 nan 8.240 nan 0.000 0.526 67 P HA -0.053 nan 4.420 nan 0.000 0.219 67 P C 1.208 178.513 177.300 0.009 0.000 1.146 67 P CA 0.949 64.055 63.100 0.011 0.000 0.808 67 P CB 0.000 31.705 31.700 0.008 0.000 0.779 68 Q N -0.792 119.014 119.800 0.009 0.000 2.436 68 Q HA -0.077 4.263 4.340 -0.001 0.000 0.209 68 Q C 1.171 177.175 176.000 0.006 0.000 0.965 68 Q CA 0.994 56.801 55.803 0.007 0.000 0.910 68 Q CB -0.804 27.938 28.738 0.006 0.000 0.980 68 Q HN 0.306 nan 8.270 nan 0.000 0.491 69 D N -0.625 119.779 120.400 0.006 0.000 2.340 69 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 69 D C 1.257 177.561 176.300 0.007 0.000 1.039 69 D CA 0.520 54.523 54.000 0.005 0.000 0.866 69 D CB 0.202 41.004 40.800 0.003 0.000 0.913 69 D HN 0.225 nan 8.370 nan 0.000 0.523 70 A N 1.168 123.993 122.820 0.009 0.000 1.892 70 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 70 A C 2.171 179.763 177.584 0.012 0.000 1.188 70 A CA 1.818 53.861 52.037 0.011 0.000 0.631 70 A CB -0.376 18.630 19.000 0.010 0.000 0.822 70 A HN 0.158 nan 8.150 nan 0.000 0.447 71 E N 0.344 120.550 120.200 0.011 0.000 2.051 71 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 71 E C 1.461 178.069 176.600 0.013 0.000 0.991 71 E CA 1.745 58.152 56.400 0.012 0.000 0.799 71 E CB -0.334 29.372 29.700 0.010 0.000 0.748 71 E HN 0.535 nan 8.360 nan 0.000 0.449 72 D N -0.043 120.362 120.400 0.008 0.000 2.133 72 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 72 D C 2.014 178.319 176.300 0.009 0.000 0.997 72 D CA 1.158 55.160 54.000 0.003 0.000 0.840 72 D CB -0.262 40.535 40.800 -0.005 0.000 0.947 72 D HN 0.262 nan 8.370 nan 0.000 0.452 73 L N 0.392 121.622 121.223 0.012 0.000 2.046 73 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 73 L C 2.336 179.224 176.870 0.029 0.000 1.077 73 L CA 1.146 55.996 54.840 0.018 0.000 0.747 73 L CB -0.310 41.758 42.059 0.015 0.000 0.896 73 L HN -0.005 nan 8.230 nan 0.000 0.432 74 K N 0.223 120.640 120.400 0.028 0.000 2.057 74 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 74 K C 2.102 178.732 176.600 0.051 0.000 1.049 74 K CA 1.192 57.501 56.287 0.036 0.000 0.931 74 K CB -0.236 32.280 32.500 0.028 0.000 0.714 74 K HN 0.243 nan 8.250 nan 0.000 0.440 75 L N 0.736 121.988 121.223 0.050 0.000 2.093 75 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 75 L C 2.321 179.254 176.870 0.106 0.000 1.085 75 L CA 1.010 55.892 54.840 0.071 0.000 0.755 75 L CB -0.375 41.713 42.059 0.047 0.000 0.904 75 L HN 0.159 nan 8.230 nan 0.000 0.435 76 I N -0.111 120.503 120.570 0.073 0.000 2.179 76 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 76 I C 2.840 179.051 176.117 0.158 0.000 1.088 76 I CA 1.176 62.532 61.300 0.092 0.000 1.357 76 I CB -0.513 37.509 38.000 0.037 0.000 1.051 76 I HN 0.192 nan 8.210 nan 0.000 0.409 77 A N 0.550 123.434 122.820 0.107 0.000 1.917 77 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 77 A C 2.202 179.854 177.584 0.114 0.000 1.182 77 A CA 2.056 54.152 52.037 0.098 0.000 0.633 77 A CB -0.665 18.372 19.000 0.061 0.000 0.819 77 A HN 0.467 nan 8.150 nan 0.000 0.448 78 E N -1.635 118.636 120.200 0.118 0.000 2.106 78 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 78 E C 1.717 178.405 176.600 0.147 0.000 0.984 78 E CA 1.109 57.570 56.400 0.101 0.000 0.806 78 E CB -0.250 29.501 29.700 0.085 0.000 0.750 78 E HN 0.703 nan 8.360 nan 0.000 0.458 79 F N 1.341 121.345 119.950 0.091 0.000 2.095 79 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 79 F C 1.846 177.771 175.800 0.210 0.000 1.104 79 F CA 1.357 59.465 58.000 0.180 0.000 1.232 79 F CB -0.092 38.996 39.000 0.146 0.000 0.987 79 F HN -0.073 nan 8.300 nan 0.000 0.475 80 L N 0.073 121.486 121.223 0.317 0.000 2.042 80 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 80 L C 2.380 179.285 176.870 0.058 0.000 1.076 80 L CA 1.834 56.786 54.840 0.187 0.000 0.749 80 L CB -0.829 41.337 42.059 0.179 0.000 0.893 80 L HN 0.217 nan 8.230 nan 0.000 0.432 81 E N 0.097 120.317 120.200 0.033 0.000 2.051 81 E HA -0.275 4.074 4.350 -0.001 0.000 0.192 81 E C 2.168 178.707 176.600 -0.102 0.000 0.991 81 E CA 1.300 57.689 56.400 -0.019 0.000 0.799 81 E CB -0.059 29.635 29.700 -0.011 0.000 0.748 81 E HN 0.336 nan 8.360 nan 0.000 0.449 82 K N 0.194 120.479 120.400 -0.190 0.000 2.097 82 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 82 K C 0.751 176.979 176.600 -0.619 0.000 1.049 82 K CA 1.267 57.294 56.287 -0.432 0.000 0.933 82 K CB 0.051 32.209 32.500 -0.570 0.000 0.717 82 K HN 0.145 nan 8.250 nan 0.000 0.442 83 Y N 0.019 120.170 120.300 -0.248 0.000 2.636 83 Y HA 0.219 4.769 4.550 -0.001 0.000 0.260 83 Y C 1.857 177.735 175.900 -0.037 0.000 1.177 83 Y CA -0.255 57.730 58.100 -0.192 0.000 1.209 83 Y CB 0.443 38.660 38.460 -0.404 0.000 1.166 83 Y HN 0.057 nan 8.280 nan 0.000 0.531 84 S N 0.667 116.397 115.700 0.049 0.000 2.365 84 S HA -0.295 4.174 4.470 -0.001 0.000 0.225 84 S C 1.954 176.607 174.600 0.088 0.000 1.039 84 S CA 2.490 60.727 58.200 0.063 0.000 1.033 84 S CB -0.224 62.987 63.200 0.020 0.000 0.887 84 S HN 0.675 nan 8.310 nan 0.000 0.447 85 D N -0.772 119.683 120.400 0.093 0.000 2.097 85 D HA -0.109 4.531 4.640 -0.001 0.000 0.195 85 D C 1.724 178.117 176.300 0.155 0.000 0.989 85 D CA 1.307 55.363 54.000 0.094 0.000 0.827 85 D CB -0.363 40.491 40.800 0.089 0.000 0.966 85 D HN 0.478 nan 8.370 nan 0.000 0.456 86 F N 0.467 120.492 119.950 0.125 0.000 2.113 86 F HA -0.014 4.512 4.527 -0.002 0.000 0.297 86 F C 1.952 177.894 175.800 0.236 0.000 1.103 86 F CA 1.100 59.242 58.000 0.236 0.000 1.248 86 F CB -0.173 38.950 39.000 0.205 0.000 0.999 86 F HN -0.012 nan 8.300 nan 0.000 0.475 87 L N 0.110 121.511 121.223 0.296 0.000 2.017 87 L HA -0.277 4.062 4.340 -0.001 0.000 0.208 87 L C 2.194 179.090 176.870 0.043 0.000 1.073 87 L CA 1.376 56.324 54.840 0.181 0.000 0.745 87 L CB -0.870 41.306 42.059 0.196 0.000 0.894 87 L HN 0.137 nan 8.230 nan 0.000 0.432 88 N N -0.245 118.466 118.700 0.019 0.000 2.289 88 N HA -0.220 4.520 4.740 -0.001 0.000 0.184 88 N C 1.748 177.177 175.510 -0.135 0.000 1.016 88 N CA 1.194 54.220 53.050 -0.039 0.000 0.872 88 N CB 0.005 38.476 38.487 -0.026 0.000 0.973 88 N HN 0.455 nan 8.380 nan 0.000 0.433 89 E N -0.984 119.070 120.200 -0.244 0.000 2.140 89 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 89 E C 0.714 176.896 176.600 -0.698 0.000 0.973 89 E CA 0.588 56.675 56.400 -0.521 0.000 0.829 89 E CB 0.113 29.363 29.700 -0.751 0.000 0.781 89 E HN 0.386 nan 8.360 nan 0.000 0.466 90 Y N -0.848 119.259 120.300 -0.321 0.000 2.445 90 Y HA 0.255 4.804 4.550 -0.000 0.000 0.247 90 Y C 0.842 176.646 175.900 -0.159 0.000 1.129 90 Y CA -0.510 57.399 58.100 -0.319 0.000 1.251 90 Y CB 0.806 38.884 38.460 -0.638 0.000 1.176 90 Y HN -0.101 nan 8.280 nan 0.000 0.522 91 V N 0.000 119.911 119.914 -0.005 0.000 2.409 91 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 91 V CA 0.000 62.313 62.300 0.022 0.000 1.235 91 V CB 0.000 31.841 31.823 0.030 0.000 1.184 91 V HN 0.000 nan 8.190 nan 0.000 0.556