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 1gkh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFHV GQFGSLMIDR LRLVPA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 2.042 122.652 120.570 0.067 0.000 2.337 2 I HA 0.010 nan 4.170 nan 0.000 0.291 2 I C -1.594 174.563 176.117 0.066 0.000 1.046 2 I CA -0.129 61.214 61.300 0.071 0.000 1.324 2 I CB 0.145 38.202 38.000 0.095 0.000 1.409 2 I HN -0.183 8.074 8.210 0.079 0.000 0.494 3 K N 8.030 128.465 120.400 0.059 0.000 2.285 3 K HA 0.305 nan 4.320 nan 0.000 0.286 3 K C -1.793 174.853 176.600 0.077 0.000 1.072 3 K CA -0.256 56.068 56.287 0.061 0.000 0.913 3 K CB 0.741 33.270 32.500 0.047 0.000 1.067 3 K HN 0.206 8.489 8.250 0.055 0.000 0.479 4 V N 7.311 127.280 119.914 0.091 0.000 2.459 4 V HA 0.554 nan 4.120 nan 0.000 0.295 4 V C -1.852 174.339 176.094 0.162 0.000 1.029 4 V CA -1.192 61.169 62.300 0.101 0.000 0.874 4 V CB 2.127 33.974 31.823 0.041 0.000 0.985 4 V HN 0.521 8.769 8.190 0.096 0.000 0.438 5 E N 6.463 126.768 120.200 0.175 0.000 2.165 5 E HA 0.710 nan 4.350 nan 0.000 0.266 5 E C -1.400 175.340 176.600 0.233 0.000 0.889 5 E CA -1.843 54.678 56.400 0.202 0.000 0.756 5 E CB 3.180 32.973 29.700 0.156 0.000 1.131 5 E HN 0.704 9.172 8.360 0.179 0.000 0.411 6 I N 7.710 128.429 120.570 0.249 0.000 2.307 6 I HA 0.164 nan 4.170 nan 0.000 0.287 6 I C -1.110 175.126 176.117 0.199 0.000 1.054 6 I CA -0.938 60.485 61.300 0.205 0.000 1.218 6 I CB 0.103 38.209 38.000 0.176 0.000 1.398 6 I HN 0.646 9.057 8.210 0.335 0.000 0.475 7 K N 8.399 128.925 120.400 0.209 0.000 2.336 7 K HA -0.037 nan 4.320 nan 0.000 0.262 7 K C -0.772 175.907 176.600 0.131 0.000 0.992 7 K CA 0.046 56.430 56.287 0.161 0.000 0.927 7 K CB -0.891 31.729 32.500 0.200 0.000 0.956 7 K HN 0.197 8.611 8.250 0.274 0.000 0.495 8 P HA -0.239 nan 4.420 nan 0.000 0.216 8 P C 1.157 178.508 177.300 0.085 0.000 1.153 8 P CA 2.914 66.065 63.100 0.084 0.000 0.858 8 P CB -0.175 31.562 31.700 0.062 0.000 0.789 9 S N -4.606 111.146 115.700 0.086 0.000 2.469 9 S HA -0.218 nan 4.470 nan 0.000 0.238 9 S C 0.939 175.591 174.600 0.086 0.000 0.998 9 S CA 2.698 60.946 58.200 0.079 0.000 0.957 9 S CB -1.297 61.951 63.200 0.080 0.000 0.764 9 S HN 0.324 8.687 8.310 0.089 0.000 0.514 10 Q N -0.513 119.351 119.800 0.107 0.000 2.247 10 Q HA 0.179 nan 4.340 nan 0.000 0.204 10 Q C 0.051 176.127 176.000 0.127 0.000 0.872 10 Q CA -0.103 55.764 55.803 0.106 0.000 0.951 10 Q CB 0.243 29.044 28.738 0.105 0.000 1.099 10 Q HN -0.411 7.730 8.270 0.119 0.201 0.501 11 A N -0.834 122.064 122.820 0.130 0.000 1.972 11 A HA -0.189 nan 4.320 nan 0.000 0.219 11 A C 0.287 177.996 177.584 0.210 0.000 1.169 11 A CA 1.922 54.053 52.037 0.156 0.000 0.635 11 A CB 0.068 19.146 19.000 0.129 0.000 0.810 11 A HN -0.629 7.590 8.150 0.115 0.000 0.446 12 Q N -0.080 119.804 119.800 0.139 0.000 2.430 12 Q HA -0.234 nan 4.340 nan 0.000 0.263 12 Q C -0.683 175.394 176.000 0.128 0.000 1.319 12 Q CA -0.049 55.803 55.803 0.082 0.000 0.926 12 Q CB -1.823 26.936 28.738 0.036 0.000 1.522 12 Q HN -0.026 8.298 8.270 0.106 0.010 0.506 13 F N 1.617 121.568 119.950 0.003 0.000 2.410 13 F HA 0.790 nan 4.527 nan 0.000 0.324 13 F C -1.042 174.753 175.800 -0.007 0.000 1.093 13 F CA -2.153 55.844 58.000 -0.004 0.000 1.028 13 F CB 1.683 40.676 39.000 -0.011 0.000 1.309 13 F HN -0.784 7.678 8.300 0.270 0.000 0.499 14 T N -4.794 109.873 114.554 0.188 0.000 2.887 14 T HA 0.321 nan 4.350 nan 0.000 0.292 14 T C -2.074 172.743 174.700 0.196 0.000 1.087 14 T CA -1.138 60.987 62.100 0.042 0.000 1.009 14 T CB 2.487 71.370 68.868 0.025 0.000 1.203 14 T HN 0.416 8.893 8.240 0.395 0.000 0.518 15 T N 2.113 116.724 114.554 0.095 0.000 2.879 15 T HA 0.580 nan 4.350 nan 0.000 0.290 15 T C -1.354 173.387 174.700 0.068 0.000 0.993 15 T CA -0.210 61.964 62.100 0.123 0.000 0.975 15 T CB 1.218 70.156 68.868 0.115 0.000 0.981 15 T HN 0.007 8.259 8.240 0.020 0.000 0.439 16 R N 6.097 126.650 120.500 0.088 0.000 2.474 16 R HA 0.450 nan 4.340 nan 0.000 0.295 16 R C -1.258 175.081 176.300 0.064 0.000 0.980 16 R CA -1.445 54.702 56.100 0.079 0.000 0.934 16 R CB 2.135 32.508 30.300 0.122 0.000 1.101 16 R HN 0.756 9.093 8.270 0.112 0.000 0.469 17 S N 1.622 117.275 115.700 -0.078 0.000 2.599 17 S HA 0.693 nan 4.470 nan 0.000 0.287 17 S C -1.036 173.185 174.600 -0.631 0.000 1.105 17 S CA -0.796 57.188 58.200 -0.360 0.000 0.899 17 S CB 3.307 66.373 63.200 -0.223 0.000 1.100 17 S HN 0.143 8.423 8.310 -0.050 0.000 0.482 18 G N -0.692 107.445 108.800 -1.106 0.000 2.340 18 G HA2 0.055 nan 3.960 nan 0.000 0.299 18 G HA3 0.055 nan 3.960 nan 0.000 0.299 18 G C -3.631 170.904 174.900 -0.607 0.000 1.291 18 G CA 0.742 45.370 45.100 -0.787 0.000 0.841 18 G HN -0.256 7.332 8.290 -1.170 0.000 0.500 19 V N -0.551 119.262 119.914 -0.168 0.000 2.769 19 V HA 0.532 nan 4.120 nan 0.000 0.312 19 V C -0.681 175.511 176.094 0.162 0.000 1.061 19 V CA -1.882 60.421 62.300 0.004 0.000 0.931 19 V CB 3.453 35.271 31.823 -0.010 0.000 1.010 19 V HN 0.061 8.199 8.190 -0.087 0.000 0.433 20 S N 3.779 119.588 115.700 0.182 0.000 2.632 20 S HA 0.267 nan 4.470 nan 0.000 0.267 20 S C 1.020 175.665 174.600 0.075 0.000 1.276 20 S CA -0.907 57.378 58.200 0.141 0.000 0.998 20 S CB 2.484 65.745 63.200 0.102 0.000 0.953 20 S HN 0.335 8.590 8.310 0.162 0.152 0.547 21 R N 2.040 122.573 120.500 0.055 0.000 2.133 21 R HA -0.443 nan 4.340 nan 0.000 0.245 21 R C 1.634 177.950 176.300 0.027 0.000 1.137 21 R CA 3.058 59.178 56.100 0.034 0.000 0.947 21 R CB -0.583 29.730 30.300 0.023 0.000 0.865 21 R HN 0.498 8.802 8.270 0.056 0.000 0.437 22 Q N -1.355 118.460 119.800 0.025 0.000 2.336 22 Q HA -0.115 nan 4.340 nan 0.000 0.231 22 Q C 0.042 176.056 176.000 0.023 0.000 0.900 22 Q CA -0.358 55.457 55.803 0.020 0.000 0.966 22 Q CB -1.489 27.259 28.738 0.016 0.000 1.219 22 Q HN 0.169 8.455 8.270 0.026 0.000 0.412 23 G N -1.902 106.913 108.800 0.025 0.000 2.186 23 G HA2 -0.344 nan 3.960 nan 0.000 0.266 23 G HA3 -0.344 nan 3.960 nan 0.000 0.266 23 G C -0.929 173.987 174.900 0.026 0.000 0.982 23 G CA 0.651 45.764 45.100 0.022 0.000 0.670 23 G HN -0.149 8.055 8.290 0.026 0.101 0.533 24 K N -0.149 120.276 120.400 0.042 0.000 2.413 24 K HA 0.558 nan 4.320 nan 0.000 0.257 24 K C -2.397 174.251 176.600 0.080 0.000 0.946 24 K CA -3.498 52.817 56.287 0.048 0.000 0.823 24 K CB 0.841 33.367 32.500 0.043 0.000 1.109 24 K HN -0.413 7.822 8.250 0.050 0.044 0.427 25 P HA 0.183 nan 4.420 nan 0.000 0.273 25 P C -1.554 175.809 177.300 0.105 0.000 1.250 25 P CA 0.001 63.111 63.100 0.016 0.000 0.793 25 P CB 0.480 32.152 31.700 -0.047 0.000 1.011 26 Y N -3.787 116.511 120.300 -0.002 0.000 2.625 26 Y HA 0.238 nan 4.550 nan 0.000 0.338 26 Y C -2.550 173.350 175.900 0.001 0.000 1.123 26 Y CA -1.577 56.521 58.100 -0.003 0.000 1.046 26 Y CB 2.335 40.793 38.460 -0.004 0.000 1.299 26 Y HN 0.671 8.624 8.280 -0.382 0.098 0.464 27 S N 0.108 115.947 115.700 0.232 0.000 2.614 27 S HA 0.587 nan 4.470 nan 0.000 0.275 27 S C -1.779 172.928 174.600 0.179 0.000 1.161 27 S CA -0.029 58.262 58.200 0.152 0.000 0.969 27 S CB 2.538 65.775 63.200 0.060 0.000 1.059 27 S HN 0.179 8.640 8.310 0.253 0.000 0.482 28 L N 4.503 125.835 121.223 0.183 0.000 2.341 28 L HA 0.266 nan 4.340 nan 0.000 0.278 28 L C -1.404 175.519 176.870 0.088 0.000 1.005 28 L CA -1.868 53.035 54.840 0.104 0.000 0.818 28 L CB 1.804 43.913 42.059 0.085 0.000 1.259 28 L HN 0.948 9.194 8.230 0.211 0.110 0.418 29 N N 3.793 122.519 118.700 0.043 0.000 2.529 29 N HA 0.208 nan 4.740 nan 0.000 0.278 29 N C -1.357 174.174 175.510 0.034 0.000 1.146 29 N CA -0.109 52.974 53.050 0.054 0.000 0.980 29 N CB 0.896 39.302 38.487 -0.135 0.000 1.124 29 N HN 0.564 8.945 8.380 0.002 0.000 0.458 30 E N 0.870 121.134 120.200 0.108 0.000 2.272 30 E HA 0.642 nan 4.350 nan 0.000 0.269 30 E C -2.331 174.338 176.600 0.114 0.000 0.877 30 E CA -1.085 55.362 56.400 0.079 0.000 0.755 30 E CB 3.878 33.625 29.700 0.077 0.000 1.192 30 E HN 0.407 8.899 8.360 0.221 0.000 0.422 31 Q N 3.489 123.328 119.800 0.065 0.000 2.416 31 Q HA 0.493 nan 4.340 nan 0.000 0.281 31 Q C -2.268 173.748 176.000 0.027 0.000 1.067 31 Q CA -1.234 54.615 55.803 0.076 0.000 0.809 31 Q CB 4.232 33.014 28.738 0.074 0.000 1.418 31 Q HN 0.606 8.898 8.270 0.037 0.000 0.411 32 L N 1.980 123.209 121.223 0.010 0.000 2.387 32 L HA 0.717 nan 4.340 nan 0.000 0.266 32 L C -0.524 176.302 176.870 -0.074 0.000 1.059 32 L CA -0.873 53.934 54.840 -0.056 0.000 0.801 32 L CB 2.411 44.417 42.059 -0.087 0.000 1.223 32 L HN 0.269 8.521 8.230 0.037 0.000 0.456 33 C N -2.971 116.237 119.300 -0.154 0.000 3.295 33 C HA 0.577 nan 4.460 nan 0.000 0.341 33 C C -2.260 172.591 174.990 -0.232 0.000 1.418 33 C CA -2.227 56.722 59.018 -0.114 0.000 1.240 33 C CB 3.307 31.010 27.740 -0.062 0.000 1.562 33 C HN 0.569 8.678 8.230 -0.201 0.000 0.457 34 Y N -1.479 118.833 120.300 0.020 0.000 2.335 34 Y HA 0.573 nan 4.550 nan 0.000 0.338 34 Y C -1.249 174.669 175.900 0.029 0.000 0.977 34 Y CA -1.034 57.085 58.100 0.031 0.000 1.114 34 Y CB 2.345 40.832 38.460 0.045 0.000 1.182 34 Y HN 0.078 8.492 8.280 0.223 0.000 0.463 35 V N 4.634 124.655 119.914 0.179 0.000 2.448 35 V HA 0.360 nan 4.120 nan 0.000 0.295 35 V C -1.700 174.467 176.094 0.122 0.000 1.025 35 V CA -1.649 60.721 62.300 0.116 0.000 0.859 35 V CB 2.176 34.037 31.823 0.064 0.000 0.988 35 V HN 0.802 9.092 8.190 0.167 0.000 0.431 36 D N 7.434 127.893 120.400 0.098 0.000 2.313 36 D HA 0.268 nan 4.640 nan 0.000 0.239 36 D C -0.869 175.467 176.300 0.059 0.000 1.142 36 D CA -0.753 53.294 54.000 0.077 0.000 0.847 36 D CB 1.486 42.321 40.800 0.057 0.000 1.082 36 D HN 0.370 8.795 8.370 0.092 0.000 0.480 37 L N 6.264 127.520 121.223 0.056 0.000 3.017 37 L HA 0.164 nan 4.340 nan 0.000 0.255 37 L C 0.492 177.378 176.870 0.027 0.000 1.247 37 L CA -1.729 53.137 54.840 0.044 0.000 1.038 37 L CB -0.205 41.883 42.059 0.049 0.000 1.380 37 L HN 0.011 8.280 8.230 0.065 0.000 0.548 38 G N -0.801 108.009 108.800 0.016 0.000 2.228 38 G HA2 -0.525 nan 3.960 nan 0.000 0.270 38 G HA3 -0.525 nan 3.960 nan 0.000 0.270 38 G C -0.196 174.695 174.900 -0.016 0.000 0.976 38 G CA 0.784 45.883 45.100 -0.002 0.000 0.636 38 G HN 0.052 8.576 8.290 0.021 -0.222 0.542 39 N N -0.054 118.644 118.700 -0.004 0.000 2.229 39 N HA -0.089 nan 4.740 nan 0.000 0.242 39 N C -0.137 175.335 175.510 -0.064 0.000 1.327 39 N CA -0.292 52.750 53.050 -0.013 0.000 0.896 39 N CB 0.967 39.467 38.487 0.021 0.000 1.129 39 N HN -0.029 8.250 8.380 0.013 0.109 0.490 40 E N -0.675 119.468 120.200 -0.095 0.000 2.049 40 E HA -0.198 nan 4.350 nan 0.000 0.198 40 E C -0.554 175.718 176.600 -0.546 0.000 1.007 40 E CA 2.398 58.632 56.400 -0.277 0.000 0.809 40 E CB -0.077 29.504 29.700 -0.198 0.000 0.749 40 E HN 0.494 8.826 8.360 -0.046 0.000 0.450 41 Y N -2.951 117.361 120.300 0.020 0.000 2.621 41 Y HA 0.250 nan 4.550 nan 0.000 0.334 41 Y C -2.099 173.827 175.900 0.043 0.000 1.074 41 Y CA -3.165 54.945 58.100 0.018 0.000 1.149 41 Y CB 0.211 38.682 38.460 0.017 0.000 1.302 41 Y HN -0.669 7.659 8.280 0.079 0.000 0.501 42 P HA 0.025 nan 4.420 nan 0.000 0.269 42 P C -1.374 176.106 177.300 0.300 0.000 1.215 42 P CA -0.182 63.048 63.100 0.216 0.000 0.780 42 P CB 0.478 32.302 31.700 0.208 0.000 0.898 43 V N -3.667 116.383 119.914 0.226 0.000 2.644 43 V HA 0.384 nan 4.120 nan 0.000 0.295 43 V C -0.735 175.420 176.094 0.103 0.000 1.053 43 V CA -2.250 60.148 62.300 0.163 0.000 0.987 43 V CB 1.481 33.355 31.823 0.086 0.000 1.006 43 V HN 0.533 8.831 8.190 0.180 0.000 0.472 44 L N 3.419 124.630 121.223 -0.020 0.000 2.418 44 L HA 0.340 nan 4.340 nan 0.000 0.274 44 L C -0.375 176.408 176.870 -0.145 0.000 1.135 44 L CA 0.516 55.205 54.840 -0.252 0.000 0.870 44 L CB 0.055 41.974 42.059 -0.234 0.000 1.154 44 L HN 0.148 8.402 8.230 0.040 0.000 0.462 45 V N 6.280 126.097 119.914 -0.162 0.000 2.823 45 V HA 0.331 nan 4.120 nan 0.000 0.312 45 V C -1.853 174.186 176.094 -0.091 0.000 1.072 45 V CA -1.816 60.431 62.300 -0.089 0.000 0.937 45 V CB 3.966 35.758 31.823 -0.053 0.000 1.013 45 V HN 0.806 8.744 8.190 -0.243 0.106 0.430 46 K N 3.818 124.184 120.400 -0.057 0.000 2.183 46 K HA 0.591 nan 4.320 nan 0.000 0.274 46 K C -0.774 175.808 176.600 -0.030 0.000 1.009 46 K CA -0.429 55.834 56.287 -0.040 0.000 0.888 46 K CB 1.369 33.854 32.500 -0.025 0.000 1.078 46 K HN 0.170 8.393 8.250 -0.045 0.000 0.459 47 I N 6.741 127.299 120.570 -0.020 0.000 2.441 47 I HA 0.193 nan 4.170 nan 0.000 0.295 47 I C -1.423 174.694 176.117 0.001 0.000 0.994 47 I CA -0.903 60.390 61.300 -0.011 0.000 1.144 47 I CB 3.002 41.004 38.000 0.002 0.000 1.314 47 I HN 0.968 9.169 8.210 -0.015 0.000 0.445 48 T N 7.907 122.456 114.554 -0.008 0.000 2.809 48 T HA 0.450 nan 4.350 nan 0.000 0.296 48 T C -0.863 173.821 174.700 -0.026 0.000 1.015 48 T CA -0.585 61.508 62.100 -0.011 0.000 0.954 48 T CB 0.371 69.231 68.868 -0.013 0.000 0.950 48 T HN 0.344 8.574 8.240 -0.016 0.000 0.450 49 L N 5.318 126.514 121.223 -0.046 0.000 2.464 49 L HA -0.041 nan 4.340 nan 0.000 0.264 49 L C -0.291 176.533 176.870 -0.076 0.000 1.199 49 L CA 0.370 55.162 54.840 -0.081 0.000 0.818 49 L CB 0.647 42.599 42.059 -0.177 0.000 1.102 49 L HN 0.420 8.621 8.230 -0.048 0.000 0.473 50 D N 0.080 120.431 120.400 -0.081 0.000 2.371 50 D HA -0.057 nan 4.640 nan 0.000 0.242 50 D C -0.034 176.226 176.300 -0.067 0.000 1.218 50 D CA 0.507 54.467 54.000 -0.067 0.000 0.945 50 D CB 1.014 41.778 40.800 -0.061 0.000 1.137 50 D HN -0.037 8.280 8.370 -0.087 0.000 0.464 51 E N 0.156 120.328 120.200 -0.047 0.000 2.558 51 E HA -0.400 nan 4.350 nan 0.000 0.255 51 E C 0.833 177.405 176.600 -0.047 0.000 0.968 51 E CA 1.672 58.052 56.400 -0.033 0.000 0.939 51 E CB 0.012 29.701 29.700 -0.019 0.000 0.921 51 E HN 0.178 8.512 8.360 -0.043 0.000 0.477 52 G N 5.724 114.495 108.800 -0.048 0.000 2.166 52 G HA2 -0.522 nan 3.960 nan 0.000 0.260 52 G HA3 -0.522 nan 3.960 nan 0.000 0.260 52 G C -0.284 174.558 174.900 -0.097 0.000 0.986 52 G CA 0.171 45.236 45.100 -0.060 0.000 0.683 52 G HN 0.633 8.901 8.290 -0.037 0.000 0.527 53 Q N 2.035 121.756 119.800 -0.131 0.000 2.288 53 Q HA 0.298 nan 4.340 nan 0.000 0.258 53 Q C -1.733 174.099 176.000 -0.280 0.000 0.957 53 Q CA -2.818 52.868 55.803 -0.196 0.000 0.919 53 Q CB 0.617 29.234 28.738 -0.203 0.000 1.185 53 Q HN -0.407 7.631 8.270 -0.117 0.162 0.408 54 P HA -0.070 nan 4.420 nan 0.000 0.269 54 P C -1.134 175.837 177.300 -0.548 0.000 1.215 54 P CA -0.426 62.460 63.100 -0.357 0.000 0.780 54 P CB 0.446 32.002 31.700 -0.240 0.000 0.898 55 A N 0.574 122.994 122.820 -0.667 0.000 2.406 55 A HA 0.009 nan 4.320 nan 0.000 0.243 55 A C -0.310 177.002 177.584 -0.454 0.000 1.082 55 A CA 0.254 51.889 52.037 -0.669 0.000 0.786 55 A CB 0.662 19.199 19.000 -0.771 0.000 1.029 55 A HN -0.028 7.679 8.150 -0.738 0.000 0.495 56 Y N -0.963 119.223 120.300 -0.190 0.000 2.309 56 Y HA -0.102 nan 4.550 nan 0.000 0.327 56 Y C 0.021 175.922 175.900 0.003 0.000 1.172 56 Y CA 0.417 58.443 58.100 -0.125 0.000 1.280 56 Y CB 0.943 39.189 38.460 -0.357 0.000 1.234 56 Y HN -0.129 8.342 8.280 -0.240 -0.335 0.512 57 A N 4.500 127.474 122.820 0.257 0.000 2.366 57 A HA 0.173 nan 4.320 nan 0.000 0.249 57 A C -2.495 175.262 177.584 0.288 0.000 1.084 57 A CA -1.588 50.583 52.037 0.222 0.000 0.794 57 A CB -1.186 17.924 19.000 0.184 0.000 1.034 57 A HN 0.276 8.606 8.150 0.299 0.000 0.491 58 P HA -0.215 nan 4.420 nan 0.000 0.266 58 P C -1.360 176.048 177.300 0.180 0.000 1.186 58 P CA 0.682 63.900 63.100 0.196 0.000 0.767 58 P CB 0.104 31.880 31.700 0.126 0.000 0.820 59 G N -0.003 108.899 108.800 0.171 0.000 2.369 59 G HA2 -0.154 nan 3.960 nan 0.000 0.307 59 G HA3 -0.154 nan 3.960 nan 0.000 0.307 59 G C -3.098 171.801 174.900 -0.002 0.000 1.327 59 G CA -0.549 44.558 45.100 0.012 0.000 0.963 59 G HN -0.032 8.380 8.290 0.202 0.000 0.590 60 L N 0.096 121.214 121.223 -0.175 0.000 2.292 60 L HA 0.684 nan 4.340 nan 0.000 0.284 60 L C -0.756 175.878 176.870 -0.393 0.000 1.065 60 L CA 0.010 54.770 54.840 -0.133 0.000 0.806 60 L CB 0.808 42.819 42.059 -0.080 0.000 1.175 60 L HN 0.072 8.186 8.230 -0.194 0.000 0.431 61 Y N 2.277 122.558 120.300 -0.031 0.000 2.605 61 Y HA 0.669 nan 4.550 nan 0.000 0.343 61 Y C -1.647 174.231 175.900 -0.037 0.000 1.036 61 Y CA -1.476 56.589 58.100 -0.058 0.000 1.065 61 Y CB 4.405 42.776 38.460 -0.149 0.000 1.288 61 Y HN 0.899 9.262 8.280 0.138 0.000 0.481 62 T N -0.026 114.614 114.554 0.143 0.000 2.901 62 T HA 0.631 nan 4.350 nan 0.000 0.293 62 T C -1.743 173.017 174.700 0.099 0.000 1.084 62 T CA -1.914 60.246 62.100 0.101 0.000 1.008 62 T CB 3.186 72.098 68.868 0.074 0.000 1.170 62 T HN 0.797 9.028 8.240 0.162 0.106 0.509 63 V N 4.184 124.151 119.914 0.088 0.000 2.470 63 V HA 0.154 nan 4.120 nan 0.000 0.276 63 V C -0.444 175.731 176.094 0.135 0.000 1.040 63 V CA 0.310 62.656 62.300 0.077 0.000 1.008 63 V CB -0.526 31.338 31.823 0.070 0.000 0.990 63 V HN 0.319 8.563 8.190 0.091 0.000 0.477 64 H N 7.458 126.544 119.070 0.026 0.000 2.652 64 H HA 0.095 nan 4.556 nan 0.000 0.349 64 H C 1.256 176.636 175.328 0.087 0.000 1.099 64 H CA -0.008 56.073 56.048 0.056 0.000 1.417 64 H CB 3.171 32.956 29.762 0.037 0.000 1.457 64 H HN 0.440 8.821 8.280 0.169 0.000 0.568 65 L N 4.971 125.978 121.223 -0.361 0.000 2.129 65 L HA -0.348 nan 4.340 nan 0.000 0.212 65 L C 1.643 178.481 176.870 -0.054 0.000 1.087 65 L CA 2.936 57.731 54.840 -0.075 0.000 0.757 65 L CB -0.243 41.744 42.059 -0.120 0.000 0.896 65 L HN 0.592 8.516 8.230 -0.509 0.000 0.434 66 S N -1.848 113.667 115.700 -0.308 0.000 2.528 66 S HA -0.304 nan 4.470 nan 0.000 0.244 66 S C 1.776 176.360 174.600 -0.026 0.000 0.982 66 S CA 2.325 60.508 58.200 -0.028 0.000 0.953 66 S CB -0.912 62.388 63.200 0.166 0.000 0.754 66 S HN -0.432 7.289 8.310 -0.960 0.014 0.529 67 S N 3.228 118.832 115.700 -0.160 0.000 2.474 67 S HA -0.239 nan 4.470 nan 0.000 0.235 67 S C -0.136 174.198 174.600 -0.444 0.000 0.997 67 S CA 2.808 60.779 58.200 -0.381 0.000 0.949 67 S CB 0.197 62.986 63.200 -0.686 0.000 0.766 67 S HN -0.052 8.007 8.310 -0.153 0.159 0.517 68 F N -0.657 119.322 119.950 0.049 0.000 2.523 68 F HA 0.563 nan 4.527 nan 0.000 0.329 68 F C -0.457 175.464 175.800 0.202 0.000 1.061 68 F CA -0.777 57.294 58.000 0.119 0.000 0.967 68 F CB 2.222 41.260 39.000 0.063 0.000 1.218 68 F HN -0.486 7.791 8.300 0.063 0.060 0.480 69 H N -3.591 115.613 119.070 0.223 0.000 2.967 69 H HA 0.226 nan 4.556 nan 0.000 0.318 69 H C -2.374 173.014 175.328 0.099 0.000 1.375 69 H CA -1.458 54.662 56.048 0.120 0.000 1.132 69 H CB 0.889 30.693 29.762 0.069 0.000 1.848 69 H HN 0.800 9.440 8.280 0.600 0.000 0.524 70 V N 1.296 121.148 119.914 -0.103 0.000 2.427 70 V HA 0.165 nan 4.120 nan 0.000 0.268 70 V C 0.244 176.144 176.094 -0.323 0.000 1.046 70 V CA 0.281 62.479 62.300 -0.170 0.000 0.970 70 V CB -1.099 30.690 31.823 -0.057 0.000 1.001 70 V HN 0.325 8.536 8.190 0.035 0.000 0.476 71 G N 5.835 114.446 108.800 -0.315 0.000 2.653 71 G HA2 0.254 nan 3.960 nan 0.000 0.265 71 G HA3 0.254 nan 3.960 nan 0.000 0.265 71 G C -0.249 174.591 174.900 -0.101 0.000 1.237 71 G CA -0.772 44.196 45.100 -0.220 0.000 0.946 71 G HN 0.485 8.635 8.290 -0.233 0.000 0.522 72 Q N 0.602 120.328 119.800 -0.123 0.000 2.197 72 Q HA -0.301 nan 4.340 nan 0.000 0.207 72 Q C 1.214 176.995 176.000 -0.364 0.000 0.984 72 Q CA 2.598 58.223 55.803 -0.297 0.000 0.869 72 Q CB 0.128 28.576 28.738 -0.483 0.000 0.906 72 Q HN 0.677 8.894 8.270 -0.088 0.000 0.426 73 F N -3.004 116.928 119.950 -0.030 0.000 2.645 73 F HA 0.176 nan 4.527 nan 0.000 0.300 73 F C 0.246 176.029 175.800 -0.029 0.000 1.115 73 F CA -0.398 57.588 58.000 -0.024 0.000 1.355 73 F CB -0.166 38.822 39.000 -0.019 0.000 1.026 73 F HN -0.321 8.057 8.300 0.173 0.026 0.536 74 G N -0.571 108.280 108.800 0.085 0.000 2.205 74 G HA2 -0.398 nan 3.960 nan 0.000 0.261 74 G HA3 -0.398 nan 3.960 nan 0.000 0.261 74 G C -0.892 174.024 174.900 0.027 0.000 0.980 74 G CA 0.205 45.329 45.100 0.039 0.000 0.632 74 G HN -0.215 8.025 8.290 0.033 0.070 0.533 75 S N -1.398 114.329 115.700 0.045 0.000 2.632 75 S HA 0.048 nan 4.470 nan 0.000 0.271 75 S C -0.699 173.893 174.600 -0.013 0.000 1.260 75 S CA -1.073 57.137 58.200 0.017 0.000 1.010 75 S CB 1.374 64.591 63.200 0.029 0.000 0.965 75 S HN -0.612 7.684 8.310 0.097 0.073 0.534 76 L N 1.380 122.593 121.223 -0.018 0.000 2.367 76 L HA 0.320 nan 4.340 nan 0.000 0.275 76 L C -0.593 176.297 176.870 0.033 0.000 1.129 76 L CA 0.505 55.336 54.840 -0.014 0.000 0.839 76 L CB 0.647 42.683 42.059 -0.038 0.000 1.133 76 L HN 0.051 8.270 8.230 -0.018 0.000 0.453 77 M N 6.132 125.751 119.600 0.032 0.000 2.602 77 M HA 0.293 nan 4.480 nan 0.000 0.312 77 M C -1.098 175.414 176.300 0.353 0.000 1.181 77 M CA -1.308 54.070 55.300 0.130 0.000 0.910 77 M CB 3.983 36.601 32.600 0.030 0.000 1.723 77 M HN 0.954 9.099 8.290 -0.064 0.107 0.459 78 I N 1.403 122.145 120.570 0.286 0.000 2.416 78 I HA -0.154 nan 4.170 nan 0.000 0.288 78 I C -0.267 175.922 176.117 0.119 0.000 1.051 78 I CA 0.659 62.040 61.300 0.134 0.000 1.375 78 I CB 0.592 38.592 38.000 -0.000 0.000 1.407 78 I HN 0.109 8.451 8.210 0.221 0.000 0.516 79 D N 8.697 129.074 120.400 -0.039 0.000 2.096 79 D HA -0.148 nan 4.640 nan 0.000 0.207 79 D C -1.477 174.739 176.300 -0.139 0.000 0.976 79 D CA 1.521 55.366 54.000 -0.258 0.000 0.875 79 D CB 0.846 41.359 40.800 -0.478 0.000 1.009 79 D HN 0.518 8.752 8.370 -0.055 0.102 0.449 80 R N -4.482 115.928 120.500 -0.150 0.000 2.668 80 R HA 0.112 nan 4.340 nan 0.000 0.272 80 R C -1.728 174.489 176.300 -0.139 0.000 1.019 80 R CA -2.135 53.898 56.100 -0.113 0.000 0.894 80 R CB 1.945 32.196 30.300 -0.082 0.000 1.228 80 R HN -0.652 7.511 8.270 -0.177 0.000 0.460 81 L N 1.502 122.649 121.223 -0.126 0.000 2.638 81 L HA -0.148 nan 4.340 nan 0.000 0.273 81 L C -0.496 176.322 176.870 -0.087 0.000 1.147 81 L CA 0.239 54.993 54.840 -0.144 0.000 0.941 81 L CB -0.313 41.673 42.059 -0.121 0.000 1.251 81 L HN 0.290 8.461 8.230 -0.099 0.000 0.479 82 R N 6.524 126.984 120.500 -0.068 0.000 2.229 82 R HA 0.285 nan 4.340 nan 0.000 0.332 82 R C -1.315 174.998 176.300 0.021 0.000 0.989 82 R CA -1.322 54.795 56.100 0.029 0.000 0.842 82 R CB 0.677 31.029 30.300 0.087 0.000 1.119 82 R HN 0.505 8.703 8.270 -0.120 0.000 0.456 83 L N 3.171 124.352 121.223 -0.070 0.000 2.344 83 L HA 0.882 nan 4.340 nan 0.000 0.272 83 L C -0.884 176.028 176.870 0.069 0.000 1.035 83 L CA -1.158 53.601 54.840 -0.135 0.000 0.807 83 L CB 1.510 43.189 42.059 -0.634 0.000 1.237 83 L HN -0.204 8.014 8.230 -0.020 0.000 0.442 84 V N -4.243 115.777 119.914 0.176 0.000 2.789 84 V HA 0.607 nan 4.120 nan 0.000 0.311 84 V C -2.329 173.877 176.094 0.188 0.000 1.073 84 V CA -4.237 58.176 62.300 0.188 0.000 0.921 84 V CB 1.874 33.759 31.823 0.103 0.000 1.009 84 V HN 0.581 8.868 8.190 0.163 0.000 0.426 85 P HA 0.003 nan 4.420 nan 0.000 0.265 85 P C -1.162 176.073 177.300 -0.109 0.000 1.193 85 P CA -0.031 62.935 63.100 -0.223 0.000 0.765 85 P CB -0.195 31.376 31.700 -0.215 0.000 0.823 86 A N 0.000 122.731 122.820 -0.149 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 86 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 86 A HN 0.000 7.994 8.150 -0.260 0.000 0.486