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 1oqs_1_G DATA FIRST_RESID 1 DATA SEQUENCE NLFQFGEMIL QKTGXKEVVH SYAIYGcYcG WGGQGRAQDA TDRccFVHDc DATA SEQUENCE cYGTVNXDcX NXXXXXXPKT ATYSYSFENG DIVcGDXNDL cLRTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYEYY SIXSHcTEES EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.557 175.510 0.078 0.000 1.280 1 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 1 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 2 L N -0.567 120.693 121.223 0.060 0.000 2.201 2 L HA 0.061 4.403 4.340 0.003 0.000 0.212 2 L C 1.253 178.181 176.870 0.098 0.000 1.105 2 L CA 1.129 56.047 54.840 0.131 0.000 0.775 2 L CB -0.535 41.548 42.059 0.040 0.000 0.913 2 L HN 0.447 nan 8.230 nan 0.000 0.440 3 F N 0.511 120.516 119.950 0.092 0.000 2.171 3 F HA -0.228 4.301 4.527 0.003 0.000 0.300 3 F C 2.680 178.530 175.800 0.083 0.000 1.090 3 F CA 1.211 59.254 58.000 0.071 0.000 1.293 3 F CB -0.640 38.386 39.000 0.043 0.000 1.013 3 F HN 0.132 nan 8.300 nan 0.000 0.486 4 Q N -1.271 118.688 119.800 0.266 0.000 2.079 4 Q HA -0.200 4.142 4.340 0.003 0.000 0.200 4 Q C 2.179 178.305 176.000 0.210 0.000 0.974 4 Q CA 1.333 57.233 55.803 0.161 0.000 0.840 4 Q CB -0.526 28.126 28.738 -0.143 0.000 0.898 4 Q HN 0.351 nan 8.270 nan 0.000 0.430 5 F N 1.156 121.162 119.950 0.093 0.000 2.171 5 F HA -0.038 4.492 4.527 0.004 0.000 0.300 5 F C 1.976 177.796 175.800 0.034 0.000 1.090 5 F CA 1.475 59.511 58.000 0.060 0.000 1.293 5 F CB -0.798 38.252 39.000 0.084 0.000 1.013 5 F HN -0.004 nan 8.300 nan 0.000 0.486 6 G N -0.275 108.586 108.800 0.102 0.000 2.402 6 G HA2 -0.222 3.740 3.960 0.003 0.000 0.216 6 G HA3 -0.222 3.740 3.960 0.003 0.000 0.216 6 G C 1.579 176.521 174.900 0.070 0.000 1.162 6 G CA 0.668 45.760 45.100 -0.013 0.000 0.777 6 G HN 0.432 nan 8.290 nan 0.000 0.539 7 E N 0.068 120.378 120.200 0.183 0.000 2.085 7 E HA -0.113 4.239 4.350 0.003 0.000 0.194 7 E C 2.610 179.409 176.600 0.331 0.000 0.994 7 E CA 1.097 57.657 56.400 0.266 0.000 0.801 7 E CB -0.214 29.712 29.700 0.376 0.000 0.743 7 E HN 0.440 nan 8.360 nan 0.000 0.453 8 M N 0.199 119.960 119.600 0.268 0.000 2.117 8 M HA -0.153 4.329 4.480 0.003 0.000 0.262 8 M C 2.321 178.713 176.300 0.152 0.000 1.065 8 M CA 1.386 56.881 55.300 0.324 0.000 1.114 8 M CB -0.385 32.328 32.600 0.189 0.000 1.361 8 M HN 0.109 nan 8.290 nan 0.000 0.408 9 I N 0.133 120.688 120.570 -0.025 0.000 2.286 9 I HA -0.272 3.900 4.170 0.003 0.000 0.248 9 I C 2.410 178.494 176.117 -0.055 0.000 1.115 9 I CA 0.718 61.926 61.300 -0.154 0.000 1.392 9 I CB -0.420 37.344 38.000 -0.393 0.000 1.065 9 I HN 0.246 nan 8.210 nan 0.000 0.418 10 L N 0.360 121.584 121.223 0.001 0.000 2.046 10 L HA -0.230 4.112 4.340 0.003 0.000 0.208 10 L C 2.461 179.315 176.870 -0.026 0.000 1.077 10 L CA 1.919 56.766 54.840 0.012 0.000 0.747 10 L CB -0.843 41.246 42.059 0.050 0.000 0.896 10 L HN 0.241 nan 8.230 nan 0.000 0.432 11 Q N -0.589 119.185 119.800 -0.043 0.000 2.083 11 Q HA -0.144 4.198 4.340 0.003 0.000 0.198 11 Q C 2.061 177.974 176.000 -0.146 0.000 0.969 11 Q CA 1.137 56.823 55.803 -0.196 0.000 0.838 11 Q CB 0.070 28.474 28.738 -0.555 0.000 0.900 11 Q HN 0.520 nan 8.270 nan 0.000 0.436 12 K N -0.322 120.038 120.400 -0.067 0.000 2.305 12 K HA -0.019 4.303 4.320 0.003 0.000 0.199 12 K C 1.874 178.450 176.600 -0.041 0.000 1.047 12 K CA 1.437 57.696 56.287 -0.048 0.000 0.976 12 K CB 0.302 32.791 32.500 -0.018 0.000 0.765 12 K HN 0.311 nan 8.250 nan 0.000 0.474 13 T N -3.360 111.173 114.554 -0.035 0.000 2.958 13 T HA 0.270 4.622 4.350 0.003 0.000 0.256 13 T C 0.886 175.571 174.700 -0.024 0.000 0.983 13 T CA 0.486 62.581 62.100 -0.008 0.000 0.924 13 T CB 0.590 69.494 68.868 0.061 0.000 1.136 13 T HN 0.277 nan 8.240 nan 0.000 0.506 17 E N 2.098 122.325 120.200 0.045 0.000 2.105 17 E HA 0.030 4.382 4.350 0.003 0.000 0.285 17 E C 1.302 177.943 176.600 0.068 0.000 1.055 17 E CA -0.251 56.200 56.400 0.085 0.000 0.843 17 E CB 1.039 30.847 29.700 0.180 0.000 1.067 17 E HN 0.505 nan 8.360 nan 0.000 0.398 18 V N 1.933 121.879 119.914 0.052 0.000 2.392 18 V HA -0.243 3.879 4.120 0.003 0.000 0.249 18 V C 1.868 177.968 176.094 0.011 0.000 1.059 18 V CA 1.993 64.333 62.300 0.066 0.000 1.051 18 V CB -1.020 30.790 31.823 -0.023 0.000 0.658 18 V HN 0.565 nan 8.190 nan 0.000 0.455 19 V N -2.307 117.554 119.914 -0.087 0.000 3.078 19 V HA -0.049 4.073 4.120 0.003 0.000 0.265 19 V C 1.937 177.837 176.094 -0.323 0.000 1.122 19 V CA 1.962 64.139 62.300 -0.204 0.000 1.141 19 V CB -1.599 30.023 31.823 -0.335 0.000 0.735 19 V HN 0.763 nan 8.190 nan 0.000 0.498 20 H N 0.048 119.136 119.070 0.030 0.000 2.512 20 H HA 0.483 5.040 4.556 0.003 0.000 0.276 20 H C 1.155 176.473 175.328 -0.016 0.000 1.126 20 H CA 0.720 56.774 56.048 0.010 0.000 1.060 20 H CB 0.786 30.555 29.762 0.012 0.000 1.646 20 H HN 0.758 nan 8.280 nan 0.000 0.571 21 S N -1.444 114.295 115.700 0.065 0.000 5.292 21 S HA -0.031 4.441 4.470 0.003 0.000 0.140 21 S C 1.195 175.833 174.600 0.064 0.000 1.134 21 S CA -0.383 57.828 58.200 0.018 0.000 1.221 21 S CB -0.079 62.973 63.200 -0.246 0.000 2.080 21 S HN 0.061 nan 8.310 nan 0.000 0.736 22 Y N 2.763 123.127 120.300 0.107 0.000 2.403 22 Y HA 0.295 4.847 4.550 0.003 0.000 0.291 22 Y C 2.899 178.860 175.900 0.102 0.000 1.143 22 Y CA 0.825 58.974 58.100 0.082 0.000 1.257 22 Y CB -0.598 37.821 38.460 -0.069 0.000 0.984 22 Y HN 0.595 nan 8.280 nan 0.000 0.550 23 A N 0.610 123.546 122.820 0.193 0.000 2.067 23 A HA -0.080 4.242 4.320 0.003 0.000 0.219 23 A C 1.755 179.462 177.584 0.205 0.000 1.158 23 A CA 1.540 53.685 52.037 0.181 0.000 0.661 23 A CB -1.004 18.069 19.000 0.122 0.000 0.801 23 A HN 0.620 nan 8.150 nan 0.000 0.452 24 I N -5.213 115.427 120.570 0.116 0.000 3.856 24 I HA 0.416 4.588 4.170 0.003 0.000 0.330 24 I C -0.186 175.983 176.117 0.088 0.000 1.546 24 I CA -0.687 60.627 61.300 0.024 0.000 1.132 24 I CB -0.008 37.809 38.000 -0.305 0.000 1.157 24 I HN 0.101 nan 8.210 nan 0.000 0.440 25 Y N 2.690 123.020 120.300 0.050 0.000 2.330 25 Y HA 0.651 5.202 4.550 0.003 0.000 0.336 25 Y C 1.186 177.120 175.900 0.056 0.000 1.036 25 Y CA 0.986 59.105 58.100 0.031 0.000 1.125 25 Y CB 1.064 39.523 38.460 -0.002 0.000 1.194 25 Y HN 0.500 nan 8.280 nan 0.000 0.469 26 G N 2.851 111.552 108.800 -0.164 0.000 2.574 26 G HA2 -0.333 3.629 3.960 0.003 0.000 0.282 26 G HA3 -0.333 3.629 3.960 0.003 0.000 0.282 26 G C 0.657 175.645 174.900 0.146 0.000 1.257 26 G CA 0.131 45.123 45.100 -0.180 0.000 0.956 26 G HN 0.870 nan 8.290 nan 0.000 0.560 27 c N -1.269 117.378 118.600 0.079 0.000 2.865 27 c HA 0.473 5.045 4.570 0.003 0.000 0.280 27 c C 1.959 175.749 174.090 -0.501 0.000 1.255 27 c CA 1.171 57.429 56.329 -0.117 0.000 1.705 27 c CB -1.012 41.411 42.510 -0.144 0.000 2.080 27 c HN 0.507 nan 8.230 nan 0.000 0.591 28 Y N -1.699 118.690 120.300 0.148 0.000 2.638 28 Y HA 0.109 4.661 4.550 0.004 0.000 0.275 28 Y C 2.453 178.464 175.900 0.186 0.000 1.122 28 Y CA 0.343 58.547 58.100 0.175 0.000 1.266 28 Y CB -0.577 38.009 38.460 0.210 0.000 1.317 28 Y HN 0.174 nan 8.280 nan 0.000 0.501 29 c N 0.164 118.954 118.600 0.318 0.000 2.457 29 c HA 0.175 4.747 4.570 0.003 0.000 0.278 29 c C 1.985 176.228 174.090 0.256 0.000 1.309 29 c CA 0.965 57.462 56.329 0.280 0.000 1.735 29 c CB -1.324 41.384 42.510 0.329 0.000 1.992 29 c HN 0.581 nan 8.230 nan 0.000 0.493 30 G N -1.890 107.069 108.800 0.266 0.000 2.695 30 G HA2 0.324 4.286 3.960 0.003 0.000 0.213 30 G HA3 0.324 4.286 3.960 0.003 0.000 0.213 30 G C -1.025 174.069 174.900 0.324 0.000 1.406 30 G CA -0.441 44.848 45.100 0.315 0.000 1.049 30 G HN 0.435 nan 8.290 nan 0.000 0.573 31 W N 1.465 122.797 121.300 0.052 0.000 1.395 31 W HA 0.498 5.160 4.660 0.004 0.000 0.451 31 W C 0.929 177.444 176.519 -0.007 0.000 0.619 31 W CA -0.237 57.127 57.345 0.032 0.000 2.212 31 W CB 0.072 29.557 29.460 0.041 0.000 1.537 31 W HN 0.603 nan 8.180 nan 0.000 0.275 32 G N -0.408 108.432 108.800 0.067 0.000 2.694 32 G HA2 0.472 4.434 3.960 0.003 0.000 0.212 32 G HA3 0.472 4.434 3.960 0.003 0.000 0.212 32 G C 0.977 175.783 174.900 -0.157 0.000 2.030 32 G CA 0.209 45.259 45.100 -0.083 0.000 0.731 32 G HN 0.554 nan 8.290 nan 0.000 0.795 33 G N -0.785 107.778 108.800 -0.394 0.000 2.130 33 G HA2 0.036 3.998 3.960 0.003 0.000 0.216 33 G HA3 0.036 3.998 3.960 0.003 0.000 0.216 33 G C 0.053 174.930 174.900 -0.038 0.000 0.999 33 G CA 1.129 46.145 45.100 -0.140 0.000 0.686 33 G HN 1.342 nan 8.290 nan 0.000 0.515 34 Q N -2.067 117.569 119.800 -0.272 0.000 2.687 34 Q HA 0.648 4.990 4.340 0.003 0.000 0.295 34 Q C 0.484 176.444 176.000 -0.067 0.000 0.920 34 Q CA -0.112 55.679 55.803 -0.020 0.000 0.766 34 Q CB 1.209 29.947 28.738 -0.001 0.000 1.467 34 Q HN 2.001 nan 8.270 nan 0.000 0.415 35 G N 0.669 109.513 108.800 0.073 0.000 2.693 35 G HA2 -0.239 3.723 3.960 0.003 0.000 0.226 35 G HA3 -0.239 3.723 3.960 0.003 0.000 0.226 35 G C -1.101 173.910 174.900 0.185 0.000 1.354 35 G CA -0.165 44.988 45.100 0.089 0.000 0.873 35 G HN 0.730 nan 8.290 nan 0.000 0.562 36 R N 0.253 120.841 120.500 0.148 0.000 2.404 36 R HA 0.597 4.939 4.340 0.003 0.000 0.291 36 R C 0.715 177.126 176.300 0.185 0.000 1.025 36 R CA 0.025 56.189 56.100 0.108 0.000 0.991 36 R CB 0.860 31.192 30.300 0.053 0.000 1.053 36 R HN 1.332 nan 8.270 nan 0.000 0.479 37 A N 3.800 126.676 122.820 0.092 0.000 2.444 37 A HA 0.046 4.368 4.320 0.003 0.000 0.273 37 A C 0.797 178.363 177.584 -0.031 0.000 1.136 37 A CA -0.266 51.828 52.037 0.094 0.000 0.799 37 A CB 0.597 19.515 19.000 -0.135 0.000 1.081 37 A HN 0.802 nan 8.150 nan 0.000 0.509 38 Q N 1.175 120.888 119.800 -0.145 0.000 2.224 38 Q HA -0.047 4.295 4.340 0.003 0.000 0.203 38 Q C -0.021 175.825 176.000 -0.256 0.000 0.970 38 Q CA 1.634 57.239 55.803 -0.330 0.000 0.865 38 Q CB -0.034 28.121 28.738 -0.972 0.000 0.922 38 Q HN 1.023 nan 8.270 nan 0.000 0.445 39 D N -3.488 116.801 120.400 -0.186 0.000 2.851 39 D HA 0.304 4.946 4.640 0.003 0.000 0.339 39 D C 0.202 176.502 176.300 -0.000 0.000 1.347 39 D CA 0.021 53.988 54.000 -0.056 0.000 0.888 39 D CB -0.165 40.637 40.800 0.004 0.000 1.431 39 D HN -0.165 nan 8.370 nan 0.000 0.509 40 A N -0.300 122.539 122.820 0.033 0.000 1.898 40 A HA -0.050 4.272 4.320 0.003 0.000 0.216 40 A C 1.956 179.570 177.584 0.051 0.000 1.181 40 A CA 2.434 54.495 52.037 0.039 0.000 0.620 40 A CB -1.345 17.680 19.000 0.042 0.000 0.819 40 A HN 0.606 nan 8.150 nan 0.000 0.442 41 T N -0.003 114.590 114.554 0.066 0.000 2.665 41 T HA -0.192 4.160 4.350 0.003 0.000 0.268 41 T C 1.710 176.460 174.700 0.083 0.000 1.035 41 T CA 1.891 64.025 62.100 0.055 0.000 1.151 41 T CB -0.448 68.400 68.868 -0.032 0.000 0.862 41 T HN 0.528 nan 8.240 nan 0.000 0.438 42 D N 0.423 120.898 120.400 0.127 0.000 2.117 42 D HA -0.034 4.608 4.640 0.003 0.000 0.197 42 D C 2.415 178.808 176.300 0.156 0.000 0.987 42 D CA 0.926 55.033 54.000 0.178 0.000 0.829 42 D CB -0.097 40.761 40.800 0.098 0.000 0.961 42 D HN 0.271 nan 8.370 nan 0.000 0.460 43 R N -0.543 120.006 120.500 0.081 0.000 2.096 43 R HA -0.085 4.257 4.340 0.003 0.000 0.235 43 R C 2.540 178.899 176.300 0.098 0.000 1.127 43 R CA 1.134 57.280 56.100 0.076 0.000 0.968 43 R CB -0.461 29.863 30.300 0.039 0.000 0.861 43 R HN 0.295 nan 8.270 nan 0.000 0.440 44 c N -0.467 118.176 118.600 0.070 0.000 2.429 44 c HA -0.118 4.454 4.570 0.003 0.000 0.277 44 c C 2.843 176.974 174.090 0.069 0.000 1.262 44 c CA 0.209 56.565 56.329 0.045 0.000 1.733 44 c CB -0.758 41.755 42.510 0.006 0.000 2.010 44 c HN 0.622 nan 8.230 nan 0.000 0.483 45 c N -0.017 118.652 118.600 0.115 0.000 2.435 45 c HA -0.076 4.496 4.570 0.003 0.000 0.279 45 c C 2.412 176.622 174.090 0.200 0.000 1.321 45 c CA 0.586 57.015 56.329 0.166 0.000 1.752 45 c CB -1.637 41.006 42.510 0.222 0.000 1.959 45 c HN 0.672 nan 8.230 nan 0.000 0.500 46 F N 1.982 121.941 119.950 0.014 0.000 2.102 46 F HA -0.139 4.390 4.527 0.003 0.000 0.298 46 F C 2.204 177.948 175.800 -0.093 0.000 1.105 46 F CA 1.672 59.577 58.000 -0.159 0.000 1.239 46 F CB -0.792 37.905 39.000 -0.505 0.000 0.991 46 F HN 0.048 nan 8.300 nan 0.000 0.474 47 V N 0.124 119.933 119.914 -0.175 0.000 2.392 47 V HA -0.344 3.778 4.120 0.003 0.000 0.249 47 V C 2.384 178.335 176.094 -0.239 0.000 1.059 47 V CA 2.388 64.526 62.300 -0.269 0.000 1.051 47 V CB -1.107 30.653 31.823 -0.106 0.000 0.658 47 V HN 0.505 nan 8.190 nan 0.000 0.455 48 H N 0.488 119.411 119.070 -0.246 0.000 2.326 48 H HA -0.139 4.419 4.556 0.003 0.000 0.301 48 H C 2.107 177.195 175.328 -0.400 0.000 1.081 48 H CA 1.990 57.836 56.048 -0.337 0.000 1.334 48 H CB -0.213 29.366 29.762 -0.305 0.000 1.385 48 H HN 0.378 nan 8.280 nan 0.000 0.504 49 D N -0.459 119.788 120.400 -0.255 0.000 2.133 49 D HA -0.192 4.450 4.640 0.003 0.000 0.195 49 D C 2.482 178.622 176.300 -0.266 0.000 0.997 49 D CA 1.461 55.325 54.000 -0.228 0.000 0.840 49 D CB -0.769 40.015 40.800 -0.027 0.000 0.947 49 D HN 0.422 nan 8.370 nan 0.000 0.452 50 c N 0.270 118.626 118.600 -0.406 0.000 2.413 50 c HA -0.162 4.410 4.570 0.003 0.000 0.276 50 c C 3.052 176.998 174.090 -0.241 0.000 1.236 50 c CA 0.207 56.319 56.329 -0.362 0.000 1.735 50 c CB -1.112 41.092 42.510 -0.511 0.000 2.031 50 c HN 0.488 nan 8.230 nan 0.000 0.474 51 c N -0.180 118.256 118.600 -0.273 0.000 2.401 51 c HA -0.173 4.399 4.570 0.003 0.000 0.276 51 c C 2.620 176.645 174.090 -0.108 0.000 1.233 51 c CA 1.074 57.276 56.329 -0.211 0.000 1.753 51 c CB -1.551 40.797 42.510 -0.269 0.000 2.029 51 c HN 0.665 nan 8.230 nan 0.000 0.478 52 Y N 0.974 121.050 120.300 -0.373 0.000 2.421 52 Y HA 0.064 4.616 4.550 0.003 0.000 0.292 52 Y C 2.594 178.378 175.900 -0.193 0.000 1.136 52 Y CA 1.168 59.086 58.100 -0.304 0.000 1.255 52 Y CB -1.325 36.945 38.460 -0.316 0.000 0.991 52 Y HN 0.435 nan 8.280 nan 0.000 0.552 53 G N -1.170 107.619 108.800 -0.019 0.000 2.509 53 G HA2 -0.209 3.753 3.960 0.003 0.000 0.218 53 G HA3 -0.209 3.753 3.960 0.003 0.000 0.218 53 G C 1.610 176.477 174.900 -0.055 0.000 1.124 53 G CA 1.441 46.515 45.100 -0.042 0.000 0.776 53 G HN 0.465 nan 8.290 nan 0.000 0.547 54 T N -1.725 112.790 114.554 -0.066 0.000 3.100 54 T HA 0.274 4.626 4.350 0.003 0.000 0.253 54 T C 0.647 175.306 174.700 -0.069 0.000 1.118 54 T CA -0.133 61.927 62.100 -0.067 0.000 1.058 54 T CB 0.241 69.064 68.868 -0.074 0.000 0.953 54 T HN -0.077 nan 8.240 nan 0.000 0.515 55 V N 3.018 122.884 119.914 -0.081 0.000 2.432 55 V HA 0.491 4.613 4.120 0.003 0.000 0.275 55 V C -0.278 175.762 176.094 -0.089 0.000 1.043 55 V CA -0.988 61.252 62.300 -0.100 0.000 0.925 55 V CB 1.036 32.764 31.823 -0.159 0.000 0.985 55 V HN 0.388 nan 8.190 nan 0.000 0.466 69 K N 1.540 121.808 120.400 -0.221 0.000 2.155 69 K HA -0.023 4.299 4.320 0.003 0.000 0.203 69 K C 1.423 177.992 176.600 -0.052 0.000 1.052 69 K CA 2.047 58.299 56.287 -0.059 0.000 0.948 69 K CB 0.082 32.567 32.500 -0.026 0.000 0.728 69 K HN 0.351 nan 8.250 nan 0.000 0.448 70 T N -2.396 112.119 114.554 -0.064 0.000 2.990 70 T HA 0.364 4.716 4.350 0.003 0.000 0.249 70 T C 0.675 175.354 174.700 -0.034 0.000 1.039 70 T CA -0.045 62.031 62.100 -0.040 0.000 1.036 70 T CB 0.202 69.051 68.868 -0.031 0.000 0.994 70 T HN 0.187 nan 8.240 nan 0.000 0.489 71 A N 2.284 125.079 122.820 -0.042 0.000 2.545 71 A HA 0.440 4.762 4.320 0.003 0.000 0.253 71 A C 0.415 177.982 177.584 -0.028 0.000 1.074 71 A CA 0.019 52.046 52.037 -0.016 0.000 0.760 71 A CB -0.433 18.565 19.000 -0.003 0.000 1.005 71 A HN 0.356 nan 8.150 nan 0.000 0.506 72 T N 3.992 118.520 114.554 -0.044 0.000 2.728 72 T HA 0.506 4.858 4.350 0.003 0.000 0.296 72 T C -0.227 174.440 174.700 -0.056 0.000 0.940 72 T CA 0.252 62.275 62.100 -0.129 0.000 1.013 72 T CB -0.135 68.695 68.868 -0.063 0.000 0.912 72 T HN 0.559 nan 8.240 nan 0.000 0.484 73 Y N 0.355 120.691 120.300 0.060 0.000 2.699 73 Y HA 0.831 5.384 4.550 0.004 0.000 0.326 73 Y C 0.105 176.062 175.900 0.095 0.000 1.141 73 Y CA -1.787 56.344 58.100 0.052 0.000 1.246 73 Y CB 0.635 39.113 38.460 0.029 0.000 1.426 73 Y HN 0.336 nan 8.280 nan 0.000 0.559 74 S N 0.771 116.704 115.700 0.388 0.000 2.449 74 S HA 0.588 5.060 4.470 0.003 0.000 0.310 74 S C -1.600 173.206 174.600 0.343 0.000 1.096 74 S CA -0.679 57.684 58.200 0.271 0.000 1.095 74 S CB 0.325 63.593 63.200 0.113 0.000 1.007 74 S HN 0.703 nan 8.310 nan 0.000 0.474 75 Y N 0.076 120.432 120.300 0.094 0.000 2.638 75 Y HA 0.830 5.382 4.550 0.003 0.000 0.335 75 Y C -0.699 175.130 175.900 -0.117 0.000 1.155 75 Y CA -1.141 56.956 58.100 -0.005 0.000 1.046 75 Y CB 0.739 39.215 38.460 0.026 0.000 1.303 75 Y HN 0.612 nan 8.280 nan 0.000 0.460 76 S N 0.609 116.162 115.700 -0.245 0.000 2.638 76 S HA 0.764 5.236 4.470 0.003 0.000 0.274 76 S C -1.881 172.561 174.600 -0.263 0.000 1.157 76 S CA -0.873 57.065 58.200 -0.436 0.000 0.826 76 S CB 1.589 64.672 63.200 -0.195 0.000 1.139 76 S HN 0.518 nan 8.310 nan 0.000 0.474 77 F N 1.211 121.184 119.950 0.039 0.000 2.404 77 F HA 0.571 5.100 4.527 0.003 0.000 0.354 77 F C 0.493 176.318 175.800 0.041 0.000 1.122 77 F CA -0.414 57.638 58.000 0.086 0.000 1.080 77 F CB 1.429 40.480 39.000 0.086 0.000 1.131 77 F HN 0.624 nan 8.300 nan 0.000 0.471 78 E N 2.693 123.023 120.200 0.216 0.000 2.290 78 E HA 0.276 4.628 4.350 0.003 0.000 0.274 78 E C -0.649 176.014 176.600 0.104 0.000 0.889 78 E CA -0.968 55.507 56.400 0.125 0.000 0.760 78 E CB 1.609 31.356 29.700 0.078 0.000 1.206 78 E HN 0.533 nan 8.360 nan 0.000 0.419 79 N N 1.448 120.194 118.700 0.076 0.000 2.725 79 N HA -0.223 4.519 4.740 0.003 0.000 0.249 79 N C 0.665 176.211 175.510 0.059 0.000 1.103 79 N CA 1.309 54.393 53.050 0.056 0.000 0.707 79 N CB -1.023 37.491 38.487 0.045 0.000 1.043 79 N HN 1.109 nan 8.380 nan 0.000 0.553 80 G N -0.323 108.521 108.800 0.073 0.000 2.225 80 G HA2 -0.320 3.642 3.960 0.003 0.000 0.267 80 G HA3 -0.320 3.642 3.960 0.003 0.000 0.267 80 G C -0.226 174.730 174.900 0.093 0.000 1.024 80 G CA 0.863 46.001 45.100 0.064 0.000 0.784 80 G HN 0.673 nan 8.290 nan 0.000 0.507 81 D N -0.848 119.628 120.400 0.126 0.000 2.392 81 D HA 0.686 5.328 4.640 0.003 0.000 0.246 81 D C 0.350 176.783 176.300 0.222 0.000 1.013 81 D CA -0.825 53.256 54.000 0.135 0.000 0.993 81 D CB 1.020 41.875 40.800 0.092 0.000 1.219 81 D HN 0.118 nan 8.370 nan 0.000 0.538 82 I N 1.353 122.041 120.570 0.196 0.000 2.354 82 I HA 0.310 4.482 4.170 0.003 0.000 0.292 82 I C -0.664 175.517 176.117 0.107 0.000 0.989 82 I CA -0.877 60.545 61.300 0.203 0.000 1.188 82 I CB 1.813 39.930 38.000 0.196 0.000 1.342 82 I HN 0.020 nan 8.210 nan 0.000 0.457 83 V N 5.718 125.689 119.914 0.096 0.000 2.407 83 V HA 0.284 4.406 4.120 0.003 0.000 0.291 83 V C -0.318 175.815 176.094 0.065 0.000 1.018 83 V CA -0.608 61.727 62.300 0.058 0.000 0.842 83 V CB 1.507 33.357 31.823 0.044 0.000 0.996 83 V HN 0.792 nan 8.190 nan 0.000 0.426 84 c N 3.812 122.429 118.600 0.029 0.000 2.347 84 c HA 0.629 5.201 4.570 0.003 0.000 0.353 84 c C 1.451 175.551 174.090 0.017 0.000 1.273 84 c CA -0.024 56.316 56.329 0.019 0.000 1.861 84 c CB 0.410 42.874 42.510 -0.077 0.000 2.420 84 c HN 1.093 nan 8.230 nan 0.000 0.542 85 G N 1.900 110.723 108.800 0.039 0.000 3.519 85 G HA2 0.104 4.066 3.960 0.003 0.000 0.269 85 G HA3 0.104 4.066 3.960 0.003 0.000 0.269 85 G C 0.125 175.038 174.900 0.021 0.000 1.028 85 G CA -0.004 45.109 45.100 0.022 0.000 0.809 85 G HN 0.683 nan 8.290 nan 0.000 0.521 89 D N 4.168 124.568 120.400 0.000 0.000 2.819 89 D HA -0.066 4.576 4.640 0.003 0.000 0.236 89 D C 1.918 178.210 176.300 -0.014 0.000 1.181 89 D CA 0.192 54.189 54.000 -0.004 0.000 0.855 89 D CB 0.572 41.374 40.800 0.004 0.000 1.146 89 D HN 0.303 nan 8.370 nan 0.000 0.540 90 L N 3.074 124.285 121.223 -0.020 0.000 2.021 90 L HA -0.254 4.088 4.340 0.003 0.000 0.215 90 L C 2.790 179.636 176.870 -0.040 0.000 1.074 90 L CA 0.985 55.807 54.840 -0.030 0.000 0.760 90 L CB -1.347 40.695 42.059 -0.029 0.000 0.889 90 L HN 0.444 nan 8.230 nan 0.000 0.433 91 c N 0.560 119.138 118.600 -0.036 0.000 2.446 91 c HA -0.044 4.528 4.570 0.003 0.000 0.277 91 c C 2.892 176.956 174.090 -0.045 0.000 1.275 91 c CA 0.577 56.878 56.329 -0.048 0.000 1.727 91 c CB -0.818 41.665 42.510 -0.045 0.000 2.010 91 c HN 0.470 nan 8.230 nan 0.000 0.486 92 L N 0.316 121.531 121.223 -0.013 0.000 2.109 92 L HA -0.059 4.283 4.340 0.003 0.000 0.207 92 L C 2.797 179.650 176.870 -0.027 0.000 1.086 92 L CA 1.322 56.179 54.840 0.029 0.000 0.760 92 L CB -0.709 41.397 42.059 0.079 0.000 0.910 92 L HN 0.242 nan 8.230 nan 0.000 0.437 93 R N 0.283 120.755 120.500 -0.047 0.000 2.073 93 R HA -0.139 4.203 4.340 0.003 0.000 0.234 93 R C 2.204 178.421 176.300 -0.138 0.000 1.134 93 R CA 2.236 58.282 56.100 -0.090 0.000 0.952 93 R CB -1.006 29.261 30.300 -0.056 0.000 0.850 93 R HN 0.182 nan 8.270 nan 0.000 0.433 94 T N 0.010 114.499 114.554 -0.110 0.000 2.699 94 T HA -0.142 4.210 4.350 0.003 0.000 0.268 94 T C 1.777 176.382 174.700 -0.159 0.000 1.036 94 T CA 1.693 63.721 62.100 -0.119 0.000 1.147 94 T CB -0.315 68.495 68.868 -0.096 0.000 0.862 94 T HN 0.043 nan 8.240 nan 0.000 0.446 95 V N 0.592 120.401 119.914 -0.175 0.000 2.270 95 V HA -0.178 3.944 4.120 0.003 0.000 0.245 95 V C 2.816 178.692 176.094 -0.363 0.000 1.043 95 V CA 1.461 63.645 62.300 -0.192 0.000 1.014 95 V CB -0.903 30.855 31.823 -0.109 0.000 0.645 95 V HN 0.685 nan 8.190 nan 0.000 0.447 96 c N 0.723 118.904 118.600 -0.699 0.000 2.385 96 c HA -0.211 4.361 4.570 0.003 0.000 0.275 96 c C 2.836 176.624 174.090 -0.503 0.000 1.207 96 c CA 1.731 57.396 56.329 -1.106 0.000 1.760 96 c CB -1.086 40.818 42.510 -1.010 0.000 2.051 96 c HN 0.630 nan 8.230 nan 0.000 0.467 97 E N -0.346 119.675 120.200 -0.299 0.000 2.106 97 E HA -0.172 4.180 4.350 0.003 0.000 0.192 97 E C 2.274 178.778 176.600 -0.161 0.000 0.984 97 E CA 1.587 57.874 56.400 -0.189 0.000 0.806 97 E CB -0.645 28.976 29.700 -0.130 0.000 0.750 97 E HN 0.786 nan 8.360 nan 0.000 0.458 98 c N 1.525 120.027 118.600 -0.163 0.000 2.413 98 c HA -0.131 4.441 4.570 0.003 0.000 0.276 98 c C 2.259 176.275 174.090 -0.124 0.000 1.248 98 c CA 0.703 56.946 56.329 -0.144 0.000 1.742 98 c CB -0.814 41.589 42.510 -0.179 0.000 2.017 98 c HN 0.384 nan 8.230 nan 0.000 0.481 99 D N 0.007 120.278 120.400 -0.216 0.000 2.144 99 D HA -0.106 4.536 4.640 0.003 0.000 0.200 99 D C 2.310 178.533 176.300 -0.129 0.000 0.978 99 D CA 0.874 54.633 54.000 -0.401 0.000 0.833 99 D CB -0.486 40.121 40.800 -0.321 0.000 0.961 99 D HN 0.538 nan 8.370 nan 0.000 0.470 100 R N 0.796 121.221 120.500 -0.124 0.000 2.062 100 R HA -0.044 4.298 4.340 0.003 0.000 0.231 100 R C 2.104 178.400 176.300 -0.008 0.000 1.136 100 R CA 1.457 57.529 56.100 -0.047 0.000 0.948 100 R CB -0.245 30.011 30.300 -0.074 0.000 0.845 100 R HN 0.068 nan 8.270 nan 0.000 0.430 101 A N 0.929 123.729 122.820 -0.033 0.000 1.940 101 A HA -0.150 4.172 4.320 0.003 0.000 0.219 101 A C 2.380 179.966 177.584 0.004 0.000 1.176 101 A CA 1.911 53.938 52.037 -0.017 0.000 0.631 101 A CB -0.803 18.176 19.000 -0.034 0.000 0.814 101 A HN 0.602 nan 8.150 nan 0.000 0.446 102 A N -0.450 122.381 122.820 0.019 0.000 1.897 102 A HA 0.259 4.581 4.320 0.003 0.000 0.215 102 A C 2.491 180.101 177.584 0.044 0.000 1.181 102 A CA 1.835 53.895 52.037 0.038 0.000 0.620 102 A CB -0.921 18.078 19.000 -0.002 0.000 0.821 102 A HN 1.016 nan 8.150 nan 0.000 0.443 103 A N 0.060 122.953 122.820 0.121 0.000 1.898 103 A HA -0.045 4.277 4.320 0.003 0.000 0.216 103 A C 2.106 179.684 177.584 -0.009 0.000 1.181 103 A CA 1.451 53.508 52.037 0.034 0.000 0.620 103 A CB -0.586 18.478 19.000 0.107 0.000 0.819 103 A HN 0.480 nan 8.150 nan 0.000 0.442 104 I N -0.881 119.702 120.570 0.021 0.000 2.226 104 I HA -0.296 3.876 4.170 0.003 0.000 0.245 104 I C 2.691 178.805 176.117 -0.005 0.000 1.100 104 I CA 1.207 62.515 61.300 0.014 0.000 1.374 104 I CB -0.487 37.526 38.000 0.022 0.000 1.057 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 1.308 119.902 118.600 -0.010 0.000 2.413 105 c HA -0.161 4.411 4.570 0.003 0.000 0.276 105 c C 2.724 176.796 174.090 -0.031 0.000 1.248 105 c CA 0.981 57.301 56.329 -0.014 0.000 1.742 105 c CB -1.024 41.480 42.510 -0.009 0.000 2.017 105 c HN 0.415 nan 8.230 nan 0.000 0.481 106 L N 0.620 121.789 121.223 -0.089 0.000 2.217 106 L HA 0.091 4.433 4.340 0.003 0.000 0.211 106 L C 2.805 179.648 176.870 -0.044 0.000 1.107 106 L CA 1.347 56.109 54.840 -0.130 0.000 0.783 106 L CB -0.861 40.926 42.059 -0.453 0.000 0.919 106 L HN 0.550 nan 8.230 nan 0.000 0.442 107 G N -0.546 108.228 108.800 -0.044 0.000 2.421 107 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 107 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 107 G C 1.443 176.348 174.900 0.010 0.000 1.171 107 G CA 0.250 45.342 45.100 -0.013 0.000 0.775 107 G HN 0.393 nan 8.290 nan 0.000 0.543 108 Q N 0.080 119.887 119.800 0.010 0.000 2.515 108 Q HA 0.095 4.437 4.340 0.003 0.000 0.212 108 Q C 0.877 176.896 176.000 0.032 0.000 0.970 108 Q CA 0.333 56.147 55.803 0.019 0.000 0.941 108 Q CB 0.217 28.964 28.738 0.015 0.000 0.998 108 Q HN 0.372 nan 8.270 nan 0.000 0.518 109 N N -0.381 118.347 118.700 0.046 0.000 2.241 109 N HA 0.028 4.770 4.740 0.003 0.000 0.238 109 N C 1.079 176.652 175.510 0.105 0.000 1.244 109 N CA 0.254 53.345 53.050 0.067 0.000 0.880 109 N CB 1.468 39.993 38.487 0.065 0.000 1.179 109 N HN 0.104 nan 8.380 nan 0.000 0.513 110 V N -0.448 119.527 119.914 0.102 0.000 2.759 110 V HA -0.137 3.985 4.120 0.003 0.000 0.256 110 V C 2.012 178.180 176.094 0.122 0.000 1.080 110 V CA 1.459 63.838 62.300 0.131 0.000 1.101 110 V CB -0.673 31.190 31.823 0.067 0.000 0.698 110 V HN 0.278 nan 8.190 nan 0.000 0.477 111 N N 2.242 120.994 118.700 0.087 0.000 2.573 111 N HA -0.143 4.599 4.740 0.003 0.000 0.187 111 N C 1.348 176.917 175.510 0.098 0.000 1.107 111 N CA 1.747 54.843 53.050 0.077 0.000 0.918 111 N CB -0.446 38.072 38.487 0.051 0.000 0.966 111 N HN 0.753 nan 8.380 nan 0.000 0.448 112 T N -4.830 109.798 114.554 0.123 0.000 3.044 112 T HA 0.078 4.430 4.350 0.003 0.000 0.260 112 T C 0.277 175.087 174.700 0.184 0.000 1.019 112 T CA -0.727 61.451 62.100 0.129 0.000 0.921 112 T CB -0.803 68.127 68.868 0.103 0.000 1.053 112 T HN 0.138 nan 8.240 nan 0.000 0.533 113 Y N 3.507 123.856 120.300 0.081 0.000 2.865 113 Y HA 0.199 4.751 4.550 0.003 0.000 0.338 113 Y C -0.063 175.948 175.900 0.185 0.000 1.269 113 Y CA -0.029 58.126 58.100 0.092 0.000 1.585 113 Y CB 0.126 38.552 38.460 -0.056 0.000 1.224 113 Y HN 0.160 nan 8.280 nan 0.000 0.554 114 D N 5.866 126.297 120.400 0.051 0.000 2.481 114 D HA 0.181 4.823 4.640 0.003 0.000 0.246 114 D C 0.048 176.302 176.300 -0.078 0.000 1.109 114 D CA -0.548 53.470 54.000 0.031 0.000 0.845 114 D CB 1.350 42.127 40.800 -0.039 0.000 1.160 114 D HN 0.682 nan 8.370 nan 0.000 0.534 115 K N 2.152 122.581 120.400 0.049 0.000 2.442 115 K HA -0.042 4.281 4.320 0.003 0.000 0.198 115 K C 1.010 177.565 176.600 -0.075 0.000 1.042 115 K CA 0.570 56.903 56.287 0.077 0.000 0.958 115 K CB 0.137 32.732 32.500 0.158 0.000 0.766 115 K HN 0.388 nan 8.250 nan 0.000 0.474 116 N N -0.212 118.359 118.700 -0.215 0.000 2.512 116 N HA -0.106 4.636 4.740 0.003 0.000 0.183 116 N C 0.482 175.724 175.510 -0.448 0.000 1.073 116 N CA 0.581 53.455 53.050 -0.293 0.000 0.911 116 N CB 0.073 38.338 38.487 -0.370 0.000 0.964 116 N HN 0.176 nan 8.380 nan 0.000 0.447 117 Y N 1.256 121.233 120.300 -0.537 0.000 2.529 117 Y HA 0.137 4.689 4.550 0.003 0.000 0.290 117 Y C 0.142 175.708 175.900 -0.557 0.000 1.177 117 Y CA -0.092 57.497 58.100 -0.853 0.000 1.305 117 Y CB -0.314 37.177 38.460 -1.615 0.000 1.047 117 Y HN 0.030 nan 8.280 nan 0.000 0.522 118 E N -0.021 120.093 120.200 -0.143 0.000 2.290 118 E HA 0.040 4.392 4.350 0.003 0.000 0.277 118 E C -0.689 175.989 176.600 0.131 0.000 1.035 118 E CA -0.203 56.160 56.400 -0.063 0.000 0.873 118 E CB 0.173 29.859 29.700 -0.025 0.000 1.029 118 E HN 0.332 nan 8.360 nan 0.000 0.419 119 Y N 0.203 120.569 120.300 0.110 0.000 4.490 119 Y HA -0.320 4.232 4.550 0.003 0.000 0.233 119 Y C 0.638 176.631 175.900 0.155 0.000 1.101 119 Y CA 0.509 58.670 58.100 0.101 0.000 2.010 119 Y CB -2.636 35.861 38.460 0.061 0.000 1.622 119 Y HN 0.704 nan 8.280 nan 0.000 0.675 120 Y N 1.053 121.439 120.300 0.143 0.000 2.314 120 Y HA -0.178 4.374 4.550 0.003 0.000 0.293 120 Y C 2.352 178.401 175.900 0.249 0.000 1.129 120 Y CA 1.445 59.645 58.100 0.166 0.000 1.201 120 Y CB -0.198 38.286 38.460 0.041 0.000 0.999 120 Y HN 0.331 nan 8.280 nan 0.000 0.541 121 S N 0.410 116.241 115.700 0.218 0.000 2.370 121 S HA -0.226 4.246 4.470 0.003 0.000 0.226 121 S C 1.334 175.952 174.600 0.030 0.000 1.033 121 S CA 0.774 59.044 58.200 0.117 0.000 1.011 121 S CB -1.275 62.024 63.200 0.164 0.000 0.852 121 S HN 0.456 nan 8.310 nan 0.000 0.457 125 H N -0.438 118.427 119.070 -0.341 0.000 4.010 125 H HA 0.661 5.219 4.556 0.003 0.000 0.378 125 H C 0.425 175.629 175.328 -0.206 0.000 1.639 125 H CA -0.281 55.545 56.048 -0.369 0.000 1.137 125 H CB -0.101 29.120 29.762 -0.902 0.000 1.373 125 H HN 0.331 nan 8.280 nan 0.000 0.737 126 c N 0.324 118.950 118.600 0.044 0.000 4.356 126 c HA -0.163 4.409 4.570 0.003 0.000 0.296 126 c C 1.584 175.682 174.090 0.013 0.000 1.424 126 c CA 1.034 57.387 56.329 0.040 0.000 2.000 126 c CB -3.055 39.450 42.510 -0.008 0.000 1.262 126 c HN 0.882 nan 8.230 nan 0.000 0.789 127 T N -0.455 114.110 114.554 0.017 0.000 3.107 127 T HA 0.064 4.416 4.350 0.003 0.000 0.249 127 T C 0.783 175.497 174.700 0.024 0.000 1.096 127 T CA 0.658 62.763 62.100 0.008 0.000 1.012 127 T CB 0.161 69.022 68.868 -0.013 0.000 0.977 127 T HN 0.755 nan 8.240 nan 0.000 0.527 128 E N 1.831 122.056 120.200 0.042 0.000 2.391 128 E HA 0.213 4.565 4.350 0.003 0.000 0.255 128 E C 0.266 176.886 176.600 0.034 0.000 1.187 128 E CA -0.341 56.083 56.400 0.040 0.000 0.941 128 E CB 0.412 30.142 29.700 0.050 0.000 1.010 128 E HN 0.326 nan 8.360 nan 0.000 0.458 129 E N 0.376 120.591 120.200 0.026 0.000 2.502 129 E HA -0.023 4.329 4.350 0.003 0.000 0.261 129 E C -0.769 175.845 176.600 0.023 0.000 0.974 129 E CA 0.028 56.440 56.400 0.021 0.000 0.936 129 E CB 0.447 30.154 29.700 0.012 0.000 0.926 129 E HN 0.336 nan 8.360 nan 0.000 0.459 130 S N 3.544 119.263 115.700 0.033 0.000 2.610 130 S HA 0.123 4.595 4.470 0.003 0.000 0.273 130 S C -0.429 174.150 174.600 -0.036 0.000 1.274 130 S CA -0.974 57.257 58.200 0.051 0.000 1.023 130 S CB 1.087 64.350 63.200 0.104 0.000 0.962 130 S HN 0.487 nan 8.310 nan 0.000 0.523 131 E N 2.073 122.159 120.200 -0.190 0.000 2.418 131 E HA 0.096 4.448 4.350 0.003 0.000 0.261 131 E C -0.276 176.194 176.600 -0.217 0.000 1.070 131 E CA 0.148 56.233 56.400 -0.525 0.000 0.931 131 E CB 0.299 28.987 29.700 -1.686 0.000 0.954 131 E HN 0.422 nan 8.360 nan 0.000 0.439 132 Q N 0.809 120.602 119.800 -0.012 0.000 2.323 132 Q HA 0.293 4.635 4.340 0.003 0.000 0.271 132 Q C -0.266 175.947 176.000 0.355 0.000 1.048 132 Q CA -0.562 55.354 55.803 0.189 0.000 0.792 132 Q CB 1.717 30.504 28.738 0.082 0.000 1.280 132 Q HN 0.523 nan 8.270 nan 0.000 0.441 133 c N 0.000 118.791 118.600 0.319 0.000 2.653 133 c HA 0.000 4.572 4.570 0.003 0.000 0.325 133 c CA 0.000 56.377 56.329 0.080 0.000 1.963 133 c CB 0.000 42.471 42.510 -0.065 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568