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 3dgy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADPALADVcR TKLPSQAQDT LALIAKNGPY PYNRDGVVFE NRESRLPKKG DATA SEQUENCE NGYYHEFTVV TPXXXDRGTR RVVTGGYGEQ YWSPDHYATF QEIDPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 D N 1.635 122.042 120.400 0.012 0.000 2.104 2 D HA -0.021 4.619 4.640 -0.000 0.000 0.194 2 D C -1.315 174.999 176.300 0.023 0.000 0.994 2 D CA 1.567 55.577 54.000 0.017 0.000 0.830 2 D CB -0.931 39.876 40.800 0.012 0.000 0.959 2 D HN 0.498 nan 8.370 nan 0.000 0.452 3 P HA 0.176 nan 4.420 nan 0.000 0.266 3 P C -0.861 176.464 177.300 0.041 0.000 1.215 3 P CA 0.017 63.134 63.100 0.028 0.000 0.763 3 P CB 0.761 32.475 31.700 0.024 0.000 0.806 4 A N 4.671 127.519 122.820 0.046 0.000 2.462 4 A HA 0.361 4.680 4.320 -0.000 0.000 0.243 4 A C 0.215 177.845 177.584 0.076 0.000 1.076 4 A CA -0.262 51.811 52.037 0.060 0.000 0.773 4 A CB -0.183 18.849 19.000 0.053 0.000 1.010 4 A HN 0.586 nan 8.150 nan 0.000 0.493 5 L N 1.433 122.718 121.223 0.103 0.000 2.331 5 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 5 L C 0.822 177.768 176.870 0.126 0.000 1.022 5 L CA -0.758 54.161 54.840 0.132 0.000 0.812 5 L CB 1.684 43.859 42.059 0.195 0.000 1.257 5 L HN 0.816 nan 8.230 nan 0.000 0.435 6 A N 1.274 124.170 122.820 0.125 0.000 2.462 6 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 6 A C -0.437 177.226 177.584 0.132 0.000 1.076 6 A CA -0.320 51.785 52.037 0.113 0.000 0.773 6 A CB -0.043 19.021 19.000 0.107 0.000 1.010 6 A HN 0.684 nan 8.150 nan 0.000 0.493 7 D N 0.097 120.558 120.400 0.102 0.000 2.283 7 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 7 D C -0.677 175.680 176.300 0.095 0.000 1.072 7 D CA 0.087 54.143 54.000 0.093 0.000 0.929 7 D CB 1.858 42.694 40.800 0.060 0.000 1.182 7 D HN 0.281 nan 8.370 nan 0.000 0.433 8 V N 1.638 121.607 119.914 0.091 0.000 2.686 8 V HA 0.211 4.331 4.120 -0.000 0.000 0.306 8 V C -0.545 175.563 176.094 0.023 0.000 1.065 8 V CA -0.708 61.634 62.300 0.069 0.000 0.894 8 V CB 1.460 33.350 31.823 0.111 0.000 1.004 8 V HN 0.717 nan 8.190 nan 0.000 0.424 9 c N 6.498 125.100 118.600 0.003 0.000 2.642 9 c HA 0.198 4.768 4.570 -0.000 0.000 0.420 9 c C 2.106 176.168 174.090 -0.046 0.000 1.349 9 c CA -0.107 56.212 56.329 -0.017 0.000 1.821 9 c CB 0.241 42.742 42.510 -0.016 0.000 2.637 9 c HN 1.053 nan 8.230 nan 0.000 0.605 10 R N 1.819 122.288 120.500 -0.051 0.000 2.103 10 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 10 R C 2.202 178.447 176.300 -0.092 0.000 1.142 10 R CA 2.617 58.671 56.100 -0.077 0.000 0.960 10 R CB -0.977 29.287 30.300 -0.060 0.000 0.858 10 R HN 0.964 nan 8.270 nan 0.000 0.439 11 T N -1.180 113.335 114.554 -0.066 0.000 2.977 11 T HA -0.010 4.340 4.350 -0.000 0.000 0.271 11 T C 1.481 176.139 174.700 -0.070 0.000 1.105 11 T CA 0.817 62.880 62.100 -0.062 0.000 1.116 11 T CB 0.013 68.856 68.868 -0.042 0.000 0.878 11 T HN 0.131 nan 8.240 nan 0.000 0.509 12 K N 0.444 120.799 120.400 -0.076 0.000 2.367 12 K HA 0.349 4.669 4.320 -0.000 0.000 0.194 12 K C 0.754 177.279 176.600 -0.124 0.000 1.027 12 K CA -0.120 56.124 56.287 -0.072 0.000 1.075 12 K CB 0.033 32.508 32.500 -0.041 0.000 0.845 12 K HN 0.445 nan 8.250 nan 0.000 0.529 13 L N 2.377 123.478 121.223 -0.203 0.000 2.473 13 L HA 0.085 4.425 4.340 -0.000 0.000 0.268 13 L C -1.964 174.731 176.870 -0.291 0.000 1.215 13 L CA -1.761 52.854 54.840 -0.375 0.000 0.823 13 L CB -0.285 41.475 42.059 -0.498 0.000 1.099 13 L HN -0.127 nan 8.230 nan 0.000 0.483 14 P HA -0.016 nan 4.420 nan 0.000 0.268 14 P C 0.373 177.571 177.300 -0.170 0.000 1.208 14 P CA -0.154 62.829 63.100 -0.196 0.000 0.777 14 P CB 0.566 32.171 31.700 -0.158 0.000 0.875 15 S N 0.934 116.579 115.700 -0.092 0.000 2.399 15 S HA -0.255 4.215 4.470 -0.000 0.000 0.231 15 S C 1.565 176.129 174.600 -0.060 0.000 1.022 15 S CA 1.257 59.415 58.200 -0.070 0.000 0.983 15 S CB -0.832 62.345 63.200 -0.039 0.000 0.803 15 S HN 0.357 nan 8.310 nan 0.000 0.480 16 Q N 1.816 121.590 119.800 -0.043 0.000 2.119 16 Q HA 0.279 4.619 4.340 -0.000 0.000 0.201 16 Q C 2.533 178.522 176.000 -0.018 0.000 0.972 16 Q CA 1.548 57.350 55.803 -0.002 0.000 0.847 16 Q CB -0.891 27.874 28.738 0.044 0.000 0.903 16 Q HN 0.730 nan 8.270 nan 0.000 0.433 17 A N 0.679 123.426 122.820 -0.121 0.000 1.902 17 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 17 A C 2.007 179.513 177.584 -0.130 0.000 1.181 17 A CA 1.531 53.456 52.037 -0.187 0.000 0.623 17 A CB -0.492 18.102 19.000 -0.677 0.000 0.818 17 A HN 0.393 nan 8.150 nan 0.000 0.443 18 Q N -0.441 119.273 119.800 -0.144 0.000 2.124 18 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 18 Q C 1.502 177.472 176.000 -0.050 0.000 0.977 18 Q CA 1.427 57.172 55.803 -0.096 0.000 0.850 18 Q CB -0.302 28.380 28.738 -0.095 0.000 0.901 18 Q HN 0.590 nan 8.270 nan 0.000 0.429 19 D N 0.066 120.447 120.400 -0.031 0.000 2.104 19 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 19 D C 1.884 178.193 176.300 0.015 0.000 0.994 19 D CA 1.566 55.563 54.000 -0.005 0.000 0.830 19 D CB -0.363 40.444 40.800 0.012 0.000 0.959 19 D HN 0.183 nan 8.370 nan 0.000 0.452 20 T N 1.169 115.747 114.554 0.040 0.000 2.746 20 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 20 T C 2.207 176.913 174.700 0.009 0.000 1.039 20 T CA 0.521 62.667 62.100 0.076 0.000 1.142 20 T CB -0.267 68.682 68.868 0.136 0.000 0.866 20 T HN 0.136 nan 8.240 nan 0.000 0.444 21 L N 0.782 121.995 121.223 -0.016 0.000 2.042 21 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 21 L C 3.070 179.909 176.870 -0.052 0.000 1.076 21 L CA 1.389 56.200 54.840 -0.047 0.000 0.749 21 L CB -0.761 41.271 42.059 -0.044 0.000 0.893 21 L HN 0.254 nan 8.230 nan 0.000 0.432 22 A N 0.035 122.832 122.820 -0.039 0.000 1.898 22 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 22 A C 2.280 179.835 177.584 -0.048 0.000 1.181 22 A CA 1.243 53.255 52.037 -0.041 0.000 0.620 22 A CB -0.617 18.362 19.000 -0.035 0.000 0.819 22 A HN 0.336 nan 8.150 nan 0.000 0.442 23 L N -0.588 120.615 121.223 -0.032 0.000 2.046 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 23 L C 2.496 179.336 176.870 -0.051 0.000 1.077 23 L CA 1.368 56.176 54.840 -0.053 0.000 0.747 23 L CB -0.507 41.572 42.059 0.034 0.000 0.896 23 L HN 0.391 nan 8.230 nan 0.000 0.432 24 I N -0.163 120.387 120.570 -0.033 0.000 2.208 24 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 24 I C 2.721 178.793 176.117 -0.075 0.000 1.097 24 I CA 1.341 62.566 61.300 -0.124 0.000 1.363 24 I CB -0.421 37.359 38.000 -0.366 0.000 1.051 24 I HN 0.217 nan 8.210 nan 0.000 0.413 25 A N 0.069 122.846 122.820 -0.071 0.000 2.015 25 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 25 A C 2.042 179.595 177.584 -0.051 0.000 1.163 25 A CA 1.264 53.269 52.037 -0.054 0.000 0.646 25 A CB -0.191 18.780 19.000 -0.047 0.000 0.806 25 A HN 0.169 nan 8.150 nan 0.000 0.448 26 K N -0.412 119.946 120.400 -0.070 0.000 2.487 26 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 26 K C 0.336 176.875 176.600 -0.101 0.000 1.027 26 K CA 0.345 56.582 56.287 -0.083 0.000 1.054 26 K CB -0.489 31.950 32.500 -0.102 0.000 0.824 26 K HN 0.497 nan 8.250 nan 0.000 0.510 27 N N 0.693 119.342 118.700 -0.084 0.000 2.738 27 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 27 N C 0.293 175.638 175.510 -0.274 0.000 1.047 27 N CA 1.320 54.339 53.050 -0.052 0.000 0.707 27 N CB -1.274 37.210 38.487 -0.005 0.000 0.937 27 N HN 0.524 nan 8.380 nan 0.000 0.545 28 G N -1.061 107.306 108.800 -0.721 0.000 2.553 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 28 G C -2.434 172.187 174.900 -0.465 0.000 1.277 28 G CA -0.259 44.160 45.100 -1.136 0.000 0.910 28 G HN 0.492 nan 8.290 nan 0.000 0.576 29 P HA 0.411 nan 4.420 nan 0.000 0.267 29 P C -0.633 176.462 177.300 -0.342 0.000 1.200 29 P CA 0.311 63.237 63.100 -0.289 0.000 0.772 29 P CB 0.090 31.721 31.700 -0.115 0.000 0.855 30 Y N 2.019 122.357 120.300 0.064 0.000 2.387 30 Y HA 0.269 4.819 4.550 0.000 0.000 0.330 30 Y C -0.641 175.276 175.900 0.028 0.000 1.133 30 Y CA -1.734 56.421 58.100 0.091 0.000 1.152 30 Y CB 0.582 39.156 38.460 0.191 0.000 1.215 30 Y HN 0.401 nan 8.280 nan 0.000 0.466 31 P HA -0.119 nan 4.420 nan 0.000 0.221 31 P C -0.760 176.352 177.300 -0.313 0.000 1.150 31 P CA 1.404 64.403 63.100 -0.167 0.000 0.800 31 P CB 0.309 31.814 31.700 -0.325 0.000 0.787 32 Y N -0.834 119.563 120.300 0.163 0.000 2.446 32 Y HA 0.309 4.859 4.550 0.000 0.000 0.338 32 Y C 1.774 177.741 175.900 0.111 0.000 1.055 32 Y CA -0.884 57.284 58.100 0.115 0.000 1.101 32 Y CB 0.506 39.023 38.460 0.094 0.000 1.221 32 Y HN -0.287 nan 8.280 nan 0.000 0.460 33 N N 1.004 119.845 118.700 0.235 0.000 2.223 33 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 33 N C 1.154 176.734 175.510 0.116 0.000 1.016 33 N CA 1.181 54.322 53.050 0.153 0.000 0.863 33 N CB 0.104 38.660 38.487 0.115 0.000 0.983 33 N HN 0.649 nan 8.380 nan 0.000 0.429 34 R N 0.566 121.137 120.500 0.118 0.000 2.310 34 R HA 0.060 4.400 4.340 -0.000 0.000 0.202 34 R C -0.507 175.773 176.300 -0.034 0.000 0.933 34 R CA -0.070 56.056 56.100 0.043 0.000 1.054 34 R CB 0.174 30.498 30.300 0.040 0.000 0.985 34 R HN 0.111 nan 8.270 nan 0.000 0.489 35 D N 0.633 121.028 120.400 -0.009 0.000 2.450 35 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 35 D C 1.256 177.265 176.300 -0.486 0.000 1.162 35 D CA 1.078 54.946 54.000 -0.221 0.000 0.879 35 D CB 1.139 41.913 40.800 -0.044 0.000 1.163 35 D HN 0.368 nan 8.370 nan 0.000 0.472 36 G N 1.058 109.229 108.800 -1.048 0.000 2.176 36 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 36 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 36 G C 0.510 175.245 174.900 -0.275 0.000 0.986 36 G CA 0.160 44.770 45.100 -0.815 0.000 0.643 36 G HN 0.727 nan 8.290 nan 0.000 0.522 37 V N -0.396 119.405 119.914 -0.189 0.000 3.096 37 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 37 V C 1.288 177.415 176.094 0.053 0.000 1.088 37 V CA -0.452 61.842 62.300 -0.009 0.000 1.129 37 V CB 1.404 33.218 31.823 -0.014 0.000 1.014 37 V HN 0.721 nan 8.190 nan 0.000 0.486 38 V N 3.986 123.921 119.914 0.036 0.000 2.655 38 V HA 0.137 4.257 4.120 -0.000 0.000 0.300 38 V C 0.096 176.146 176.094 -0.073 0.000 1.044 38 V CA 0.181 62.392 62.300 -0.149 0.000 1.095 38 V CB 0.371 32.099 31.823 -0.158 0.000 0.952 38 V HN 0.812 nan 8.190 nan 0.000 0.485 39 F N 3.813 123.630 119.950 -0.220 0.000 2.371 39 F HA 0.311 4.838 4.527 -0.000 0.000 0.363 39 F C 1.286 176.991 175.800 -0.158 0.000 1.122 39 F CA -0.174 57.696 58.000 -0.217 0.000 1.129 39 F CB 0.806 39.665 39.000 -0.234 0.000 1.173 39 F HN 0.678 nan 8.300 nan 0.000 0.489 40 E N 2.621 122.411 120.200 -0.683 0.000 2.274 40 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 40 E C 0.505 176.779 176.600 -0.543 0.000 0.996 40 E CA 0.574 56.689 56.400 -0.476 0.000 0.840 40 E CB -0.084 29.389 29.700 -0.378 0.000 0.772 40 E HN 0.736 nan 8.360 nan 0.000 0.491 41 N N 0.667 118.697 118.700 -1.116 0.000 2.738 41 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 41 N C 0.228 175.506 175.510 -0.386 0.000 1.047 41 N CA 0.465 53.103 53.050 -0.688 0.000 0.707 41 N CB -0.820 37.502 38.487 -0.276 0.000 0.937 41 N HN 0.181 nan 8.380 nan 0.000 0.545 42 R N -0.182 120.064 120.500 -0.423 0.000 2.120 42 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 42 R C 0.737 176.951 176.300 -0.143 0.000 1.123 42 R CA 1.649 57.606 56.100 -0.237 0.000 0.975 42 R CB -0.017 30.151 30.300 -0.220 0.000 0.866 42 R HN 0.432 nan 8.270 nan 0.000 0.446 43 E N -0.176 119.951 120.200 -0.121 0.000 2.489 43 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 43 E C 0.098 176.677 176.600 -0.035 0.000 1.057 43 E CA 0.013 56.386 56.400 -0.044 0.000 0.866 43 E CB 0.549 30.258 29.700 0.015 0.000 0.916 43 E HN 0.009 nan 8.360 nan 0.000 0.500 44 S N -0.038 115.620 115.700 -0.071 0.000 3.533 44 S HA -0.295 4.175 4.470 -0.000 0.000 0.347 44 S C 1.116 175.684 174.600 -0.053 0.000 1.101 44 S CA 0.872 59.033 58.200 -0.066 0.000 1.009 44 S CB -1.074 62.098 63.200 -0.046 0.000 0.916 44 S HN 0.402 nan 8.310 nan 0.000 0.496 45 R N -0.425 120.051 120.500 -0.040 0.000 2.153 45 R HA 0.212 4.552 4.340 -0.000 0.000 0.218 45 R C 0.808 177.000 176.300 -0.180 0.000 1.072 45 R CA 0.740 56.839 56.100 -0.001 0.000 0.990 45 R CB 0.069 30.505 30.300 0.227 0.000 0.889 45 R HN 0.444 nan 8.270 nan 0.000 0.452 46 L N 1.071 122.065 121.223 -0.383 0.000 2.352 46 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 46 L C -2.208 174.543 176.870 -0.199 0.000 1.034 46 L CA -2.715 51.811 54.840 -0.524 0.000 0.806 46 L CB 0.916 42.326 42.059 -1.080 0.000 1.244 46 L HN -0.250 nan 8.230 nan 0.000 0.447 47 P HA -0.061 nan 4.420 nan 0.000 0.264 47 P C -0.866 176.465 177.300 0.052 0.000 1.183 47 P CA 0.002 63.117 63.100 0.024 0.000 0.763 47 P CB 0.332 32.080 31.700 0.080 0.000 0.807 48 K N 3.879 124.276 120.400 -0.005 0.000 2.412 48 K HA 0.067 4.387 4.320 -0.000 0.000 0.284 48 K C 0.058 176.604 176.600 -0.089 0.000 1.046 48 K CA 0.266 56.540 56.287 -0.022 0.000 0.999 48 K CB 0.132 32.610 32.500 -0.038 0.000 0.941 48 K HN 0.267 nan 8.250 nan 0.000 0.474 49 K N 1.969 122.292 120.400 -0.128 0.000 2.399 49 K HA 0.364 4.684 4.320 -0.000 0.000 0.260 49 K C -0.081 176.396 176.600 -0.205 0.000 1.049 49 K CA -0.869 55.211 56.287 -0.345 0.000 0.890 49 K CB 1.387 33.330 32.500 -0.929 0.000 1.430 49 K HN 0.784 nan 8.250 nan 0.000 0.459 50 G N 0.854 109.534 108.800 -0.200 0.000 2.636 50 G HA2 0.020 3.980 3.960 -0.000 0.000 0.246 50 G HA3 0.020 3.980 3.960 -0.000 0.000 0.246 50 G C -0.110 174.771 174.900 -0.032 0.000 1.216 50 G CA -0.338 44.717 45.100 -0.075 0.000 0.854 50 G HN 0.403 nan 8.290 nan 0.000 0.572 51 N N -0.055 118.633 118.700 -0.020 0.000 2.412 51 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 51 N C 1.333 176.842 175.510 -0.002 0.000 1.236 51 N CA 1.239 54.279 53.050 -0.017 0.000 0.882 51 N CB 0.956 39.432 38.487 -0.019 0.000 1.066 51 N HN 1.111 nan 8.380 nan 0.000 0.465 52 G N 1.083 109.867 108.800 -0.026 0.000 2.184 52 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 52 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 52 G C 0.767 175.634 174.900 -0.056 0.000 0.975 52 G CA 0.512 45.581 45.100 -0.053 0.000 0.642 52 G HN 0.649 nan 8.290 nan 0.000 0.536 53 Y N 0.145 120.330 120.300 -0.193 0.000 2.274 53 Y HA 0.238 4.788 4.550 -0.000 0.000 0.290 53 Y C 1.197 176.922 175.900 -0.291 0.000 1.145 53 Y CA 1.562 59.489 58.100 -0.288 0.000 1.203 53 Y CB 0.027 38.191 38.460 -0.492 0.000 0.984 53 Y HN 0.400 nan 8.280 nan 0.000 0.533 54 Y N 0.055 120.364 120.300 0.015 0.000 2.409 54 Y HA 0.430 4.980 4.550 -0.000 0.000 0.339 54 Y C -0.211 175.519 175.900 -0.283 0.000 1.033 54 Y CA -1.057 57.056 58.100 0.023 0.000 1.094 54 Y CB 1.069 39.651 38.460 0.204 0.000 1.210 54 Y HN -0.111 nan 8.280 nan 0.000 0.456 55 H N 0.982 120.218 119.070 0.277 0.000 2.821 55 H HA 0.326 4.882 4.556 -0.000 0.000 0.373 55 H C -1.210 174.137 175.328 0.033 0.000 1.165 55 H CA -1.091 55.016 56.048 0.099 0.000 1.154 55 H CB 2.545 32.318 29.762 0.018 0.000 1.765 55 H HN 0.728 nan 8.280 nan 0.000 0.549 56 E N 1.238 121.376 120.200 -0.105 0.000 2.227 56 E HA 0.642 4.992 4.350 -0.000 0.000 0.268 56 E C -1.484 174.801 176.600 -0.525 0.000 0.907 56 E CA -0.705 55.630 56.400 -0.107 0.000 0.786 56 E CB 1.934 31.678 29.700 0.072 0.000 1.191 56 E HN 0.236 nan 8.360 nan 0.000 0.411 57 F N 0.204 120.215 119.950 0.103 0.000 2.591 57 F HA 0.347 4.874 4.527 -0.000 0.000 0.309 57 F C -0.309 175.555 175.800 0.106 0.000 1.098 57 F CA -0.942 57.091 58.000 0.055 0.000 0.937 57 F CB 2.636 41.652 39.000 0.026 0.000 1.250 57 F HN 0.345 nan 8.300 nan 0.000 0.447 58 T N 2.439 117.159 114.554 0.276 0.000 2.907 58 T HA 0.476 4.826 4.350 -0.000 0.000 0.298 58 T C -0.322 174.541 174.700 0.273 0.000 1.017 58 T CA -0.411 61.811 62.100 0.203 0.000 1.118 58 T CB 1.088 70.027 68.868 0.118 0.000 0.948 58 T HN 0.284 nan 8.240 nan 0.000 0.531 59 V N 3.731 123.784 119.914 0.231 0.000 2.417 59 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 59 V C 0.300 176.518 176.094 0.207 0.000 1.024 59 V CA -0.908 61.542 62.300 0.251 0.000 0.861 59 V CB 1.820 33.857 31.823 0.358 0.000 0.985 59 V HN 0.742 nan 8.190 nan 0.000 0.436 60 V N 4.242 124.275 119.914 0.199 0.000 2.655 60 V HA 0.125 4.245 4.120 -0.000 0.000 0.300 60 V C 0.710 176.884 176.094 0.133 0.000 1.044 60 V CA 0.325 62.729 62.300 0.174 0.000 1.095 60 V CB 1.187 33.102 31.823 0.154 0.000 0.952 60 V HN 0.981 nan 8.190 nan 0.000 0.485 61 T N 6.979 121.597 114.554 0.107 0.000 2.749 61 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 61 T C -1.773 172.967 174.700 0.067 0.000 0.970 61 T CA -0.682 61.468 62.100 0.083 0.000 0.980 61 T CB 1.329 70.231 68.868 0.056 0.000 0.924 61 T HN 0.687 nan 8.240 nan 0.000 0.456 67 R N 1.172 121.646 120.500 -0.044 0.000 2.092 67 R HA 0.161 4.500 4.340 -0.000 0.000 0.231 67 R C 1.249 177.462 176.300 -0.145 0.000 1.119 67 R CA 2.074 58.057 56.100 -0.196 0.000 0.970 67 R CB -0.155 29.890 30.300 -0.426 0.000 0.864 67 R HN 0.250 nan 8.270 nan 0.000 0.440 68 G N -1.734 106.995 108.800 -0.119 0.000 2.660 68 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.247 68 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.247 68 G C 0.374 175.194 174.900 -0.133 0.000 1.328 68 G CA 0.044 45.087 45.100 -0.096 0.000 0.884 68 G HN 0.304 nan 8.290 nan 0.000 0.531 69 T N -2.223 112.260 114.554 -0.118 0.000 3.022 69 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 69 T C 1.068 175.666 174.700 -0.170 0.000 1.060 69 T CA 0.722 62.735 62.100 -0.146 0.000 1.013 69 T CB 0.211 68.986 68.868 -0.154 0.000 0.982 69 T HN 0.655 nan 8.240 nan 0.000 0.508 70 R N 1.578 122.011 120.500 -0.112 0.000 2.390 70 R HA 0.599 4.939 4.340 -0.000 0.000 0.291 70 R C -0.063 176.210 176.300 -0.046 0.000 1.070 70 R CA -0.295 55.735 56.100 -0.117 0.000 1.014 70 R CB 0.531 30.908 30.300 0.128 0.000 1.007 70 R HN 0.167 nan 8.270 nan 0.000 0.466 71 R N 1.424 121.862 120.500 -0.103 0.000 2.739 71 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 71 R C -1.348 175.098 176.300 0.244 0.000 1.010 71 R CA -0.979 55.156 56.100 0.058 0.000 0.897 71 R CB 2.003 32.252 30.300 -0.085 0.000 1.236 71 R HN 0.278 nan 8.270 nan 0.000 0.466 72 V N 1.633 121.755 119.914 0.346 0.000 2.555 72 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 72 V C -0.353 175.974 176.094 0.388 0.000 1.038 72 V CA -0.790 61.749 62.300 0.397 0.000 0.887 72 V CB 2.273 34.308 31.823 0.353 0.000 0.991 72 V HN 0.411 nan 8.190 nan 0.000 0.434 73 V N 3.573 123.699 119.914 0.354 0.000 2.495 73 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 73 V C 0.248 176.584 176.094 0.404 0.000 1.031 73 V CA -0.475 61.986 62.300 0.269 0.000 0.871 73 V CB 2.269 34.017 31.823 -0.126 0.000 0.988 73 V HN 1.029 nan 8.190 nan 0.000 0.432 74 T N 1.593 116.412 114.554 0.442 0.000 2.929 74 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 74 T C 0.180 175.127 174.700 0.411 0.000 1.014 74 T CA -0.305 62.023 62.100 0.380 0.000 1.051 74 T CB 1.854 70.917 68.868 0.325 0.000 1.028 74 T HN 0.912 nan 8.240 nan 0.000 0.485 75 G N -0.305 108.651 108.800 0.261 0.000 2.537 75 G HA2 0.547 4.507 3.960 -0.000 0.000 0.323 75 G HA3 0.547 4.507 3.960 -0.000 0.000 0.323 75 G C 0.910 175.514 174.900 -0.493 0.000 1.207 75 G CA -0.611 44.438 45.100 -0.085 0.000 0.976 75 G HN 1.014 nan 8.290 nan 0.000 0.487 76 G N -1.430 106.499 108.800 -1.451 0.000 2.559 76 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 76 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 76 G C 0.631 175.106 174.900 -0.708 0.000 1.126 76 G CA 0.689 45.136 45.100 -1.089 0.000 0.778 76 G HN 0.454 nan 8.290 nan 0.000 0.543 77 Y N -0.598 119.559 120.300 -0.238 0.000 2.584 77 Y HA 0.401 4.951 4.550 -0.000 0.000 0.254 77 Y C 1.738 177.617 175.900 -0.035 0.000 1.177 77 Y CA -0.330 57.737 58.100 -0.055 0.000 1.216 77 Y CB 0.814 39.297 38.460 0.039 0.000 1.172 77 Y HN 0.207 nan 8.280 nan 0.000 0.529 78 G N 0.089 108.914 108.800 0.041 0.000 2.159 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 78 G C -0.130 174.789 174.900 0.032 0.000 0.986 78 G CA -0.384 44.736 45.100 0.033 0.000 0.651 78 G HN 0.314 nan 8.290 nan 0.000 0.523 79 E N 0.641 120.875 120.200 0.057 0.000 2.415 79 E HA 0.479 4.829 4.350 -0.000 0.000 0.262 79 E C 0.578 177.148 176.600 -0.049 0.000 1.038 79 E CA 0.688 57.078 56.400 -0.017 0.000 0.921 79 E CB 0.400 30.144 29.700 0.074 0.000 0.950 79 E HN 0.579 nan 8.360 nan 0.000 0.438 80 Q N 1.620 121.294 119.800 -0.209 0.000 2.305 80 Q HA 0.431 4.771 4.340 -0.000 0.000 0.271 80 Q C -1.339 174.523 176.000 -0.231 0.000 1.046 80 Q CA -0.659 55.091 55.803 -0.089 0.000 0.798 80 Q CB 1.647 30.380 28.738 -0.009 0.000 1.286 80 Q HN 0.495 nan 8.270 nan 0.000 0.435 81 Y N 0.640 121.059 120.300 0.198 0.000 2.485 81 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 81 Y C -0.794 175.328 175.900 0.369 0.000 0.998 81 Y CA -0.781 57.472 58.100 0.255 0.000 1.059 81 Y CB 1.849 40.420 38.460 0.185 0.000 1.234 81 Y HN 0.613 nan 8.280 nan 0.000 0.461 82 W N 3.029 124.516 121.300 0.312 0.000 2.478 82 W HA 0.616 5.276 4.660 -0.000 0.000 0.318 82 W C -1.245 175.353 176.519 0.132 0.000 1.062 82 W CA -0.781 56.672 57.345 0.180 0.000 1.210 82 W CB 1.925 31.448 29.460 0.104 0.000 1.325 82 W HN 0.454 nan 8.180 nan 0.000 0.496 83 S N 7.575 122.956 115.700 -0.531 0.000 2.789 83 S HA 0.328 4.798 4.470 -0.000 0.000 0.286 83 S C -1.558 172.275 174.600 -1.278 0.000 1.153 83 S CA -1.449 56.196 58.200 -0.925 0.000 1.084 83 S CB 1.768 64.460 63.200 -0.847 0.000 1.036 83 S HN 0.469 nan 8.310 nan 0.000 0.484 84 P HA 0.148 nan 4.420 nan 0.000 0.241 84 P C -0.204 176.800 177.300 -0.494 0.000 1.191 84 P CA 0.537 63.056 63.100 -0.968 0.000 0.771 84 P CB -0.132 31.210 31.700 -0.596 0.000 0.929 85 D N -2.505 117.605 120.400 -0.484 0.000 2.804 85 D HA 0.021 4.661 4.640 -0.000 0.000 0.308 85 D C 0.208 176.334 176.300 -0.290 0.000 1.371 85 D CA -0.935 52.878 54.000 -0.311 0.000 0.823 85 D CB -1.650 38.995 40.800 -0.258 0.000 1.126 85 D HN 0.121 nan 8.370 nan 0.000 0.467 86 H N 1.220 119.960 119.070 -0.550 0.000 2.604 86 H HA -0.299 4.257 4.556 -0.000 0.000 0.321 86 H C -0.553 174.388 175.328 -0.644 0.000 1.132 86 H CA 1.192 56.797 56.048 -0.738 0.000 1.129 86 H CB -1.138 28.358 29.762 -0.444 0.000 1.526 86 H HN 0.424 nan 8.280 nan 0.000 0.415 87 Y N -4.357 115.641 120.300 -0.502 0.000 4.879 87 Y HA -0.345 4.205 4.550 -0.000 0.000 0.247 87 Y C 1.685 177.329 175.900 -0.426 0.000 0.985 87 Y CA 1.079 58.809 58.100 -0.616 0.000 2.000 87 Y CB -2.155 36.209 38.460 -0.160 0.000 1.519 87 Y HN 0.448 nan 8.280 nan 0.000 0.613 88 A N -0.087 122.580 122.820 -0.255 0.000 1.898 88 A HA 0.163 4.483 4.320 -0.000 0.000 0.216 88 A C 1.478 178.950 177.584 -0.187 0.000 1.181 88 A CA 2.064 54.010 52.037 -0.153 0.000 0.620 88 A CB -0.265 18.653 19.000 -0.135 0.000 0.819 88 A HN 0.818 nan 8.150 nan 0.000 0.442 89 T N -4.658 109.679 114.554 -0.361 0.000 2.896 89 T HA 0.685 5.035 4.350 -0.000 0.000 0.297 89 T C -0.931 173.427 174.700 -0.569 0.000 1.108 89 T CA -0.739 61.191 62.100 -0.283 0.000 1.004 89 T CB 1.486 70.254 68.868 -0.167 0.000 1.159 89 T HN 0.096 nan 8.240 nan 0.000 0.499 90 F N 0.181 120.094 119.950 -0.061 0.000 2.565 90 F HA 0.591 5.117 4.527 -0.000 0.000 0.313 90 F C 0.042 175.886 175.800 0.074 0.000 1.091 90 F CA -0.842 57.143 58.000 -0.026 0.000 0.915 90 F CB 2.739 41.697 39.000 -0.070 0.000 1.208 90 F HN 0.561 nan 8.300 nan 0.000 0.453 91 Q N 1.272 121.285 119.800 0.355 0.000 2.353 91 Q HA 0.331 4.671 4.340 -0.000 0.000 0.268 91 Q C -1.175 175.070 176.000 0.408 0.000 1.045 91 Q CA -1.000 55.007 55.803 0.341 0.000 0.811 91 Q CB 2.987 31.922 28.738 0.330 0.000 1.305 91 Q HN 0.571 nan 8.270 nan 0.000 0.447 92 E N 2.753 123.136 120.200 0.304 0.000 2.229 92 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 92 E C -0.908 175.725 176.600 0.056 0.000 1.030 92 E CA -0.340 56.135 56.400 0.125 0.000 0.836 92 E CB 0.651 30.393 29.700 0.070 0.000 1.068 92 E HN 0.470 nan 8.360 nan 0.000 0.401 93 I N 4.177 124.744 120.570 -0.005 0.000 2.396 93 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 93 I C 0.171 176.271 176.117 -0.029 0.000 1.056 93 I CA -0.115 61.190 61.300 0.008 0.000 1.365 93 I CB 0.620 38.626 38.000 0.010 0.000 1.407 93 I HN 0.501 nan 8.210 nan 0.000 0.509 94 D N 9.914 130.308 120.400 -0.011 0.000 2.347 94 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 94 D C -1.621 174.666 176.300 -0.020 0.000 1.149 94 D CA -2.327 51.665 54.000 -0.014 0.000 0.850 94 D CB 1.483 42.283 40.800 -0.000 0.000 1.061 94 D HN 0.242 nan 8.370 nan 0.000 0.487 95 P HA 0.031 nan 4.420 nan 0.000 0.245 95 P C 0.678 177.966 177.300 -0.020 0.000 1.212 95 P CA 0.279 63.365 63.100 -0.025 0.000 0.774 95 P CB 0.347 32.032 31.700 -0.024 0.000 0.999 96 R N -0.593 119.898 120.500 -0.015 0.000 2.297 96 R HA 0.131 4.471 4.340 -0.000 0.000 0.197 96 R C 1.018 177.311 176.300 -0.012 0.000 0.943 96 R CA 0.290 56.383 56.100 -0.012 0.000 1.038 96 R CB -0.395 29.901 30.300 -0.008 0.000 0.957 96 R HN 0.360 nan 8.270 nan 0.000 0.484 97 c N 0.000 118.591 118.600 -0.015 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 97 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568