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 3a0h_1_U DATA FIRST_RESID 7 DATA SEQUENCE EELVNVVDEK LGTAYGEKID LNNTNIAAFI QYRGLYPTLA KLIVKNAPYE DATA SEQUENCE SVEDVLNIPG LTERQKQILR ENLEHFTVTE VETALVEGGD RYNNGLYK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.602 176.600 0.003 0.000 1.382 7 E CA 0.000 56.402 56.400 0.003 0.000 0.976 7 E CB 0.000 29.702 29.700 0.003 0.000 0.812 8 E N 1.917 122.119 120.200 0.004 0.000 3.037 8 E HA 0.200 4.550 4.350 -0.000 0.000 0.220 8 E C -0.728 175.875 176.600 0.005 0.000 1.142 8 E CA -0.690 55.712 56.400 0.005 0.000 0.888 8 E CB 0.193 29.896 29.700 0.005 0.000 1.329 8 E HN 0.203 nan 8.360 nan 0.000 0.409 9 L N 0.831 122.057 121.223 0.005 0.000 2.543 9 L HA 0.313 4.653 4.340 -0.000 0.000 0.285 9 L C -0.132 176.741 176.870 0.006 0.000 1.236 9 L CA -0.086 54.758 54.840 0.005 0.000 0.871 9 L CB -0.058 42.004 42.059 0.004 0.000 1.121 9 L HN 0.081 nan 8.230 nan 0.000 0.501 10 V N 1.046 120.964 119.914 0.008 0.000 3.012 10 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 10 V C -0.147 175.953 176.094 0.011 0.000 1.166 10 V CA -0.966 61.340 62.300 0.010 0.000 0.974 10 V CB 1.973 33.803 31.823 0.011 0.000 1.040 10 V HN 0.981 nan 8.190 nan 0.000 0.428 11 N N 1.917 120.625 118.700 0.013 0.000 2.292 11 N HA -0.008 4.732 4.740 -0.000 0.000 0.258 11 N C 0.865 176.388 175.510 0.021 0.000 1.261 11 N CA 0.520 53.579 53.050 0.015 0.000 0.845 11 N CB 1.680 40.177 38.487 0.016 0.000 1.064 11 N HN 0.454 nan 8.380 nan 0.000 0.471 12 V N 4.154 124.081 119.914 0.021 0.000 2.446 12 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 12 V C 2.274 178.394 176.094 0.044 0.000 1.039 12 V CA 0.950 63.265 62.300 0.026 0.000 1.045 12 V CB -0.361 31.472 31.823 0.016 0.000 0.681 12 V HN 0.572 nan 8.190 nan 0.000 0.459 13 V N 0.272 120.217 119.914 0.051 0.000 2.307 13 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 13 V C 2.353 178.502 176.094 0.093 0.000 1.045 13 V CA 2.165 64.519 62.300 0.090 0.000 1.024 13 V CB -0.746 31.126 31.823 0.082 0.000 0.651 13 V HN 0.464 nan 8.190 nan 0.000 0.449 14 D N -0.136 120.297 120.400 0.055 0.000 2.133 14 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 14 D C 2.241 178.569 176.300 0.047 0.000 0.997 14 D CA 1.719 55.743 54.000 0.040 0.000 0.840 14 D CB -0.095 40.720 40.800 0.024 0.000 0.947 14 D HN 0.615 nan 8.370 nan 0.000 0.452 15 E N 0.377 120.606 120.200 0.049 0.000 2.047 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 15 E C 1.832 178.477 176.600 0.075 0.000 0.987 15 E CA 0.889 57.319 56.400 0.049 0.000 0.799 15 E CB 0.027 29.750 29.700 0.038 0.000 0.752 15 E HN 0.057 nan 8.360 nan 0.000 0.449 16 K N 0.545 121.008 120.400 0.105 0.000 2.515 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 16 K C 1.946 178.710 176.600 0.273 0.000 1.038 16 K CA 0.327 56.714 56.287 0.167 0.000 0.967 16 K CB -0.052 32.533 32.500 0.142 0.000 0.780 16 K HN 0.228 nan 8.250 nan 0.000 0.483 17 L N -0.513 120.809 121.223 0.166 0.000 2.492 17 L HA 0.083 4.423 4.340 -0.000 0.000 0.223 17 L C 1.675 178.563 176.870 0.030 0.000 1.132 17 L CA 0.736 55.605 54.840 0.049 0.000 0.850 17 L CB -0.039 42.017 42.059 -0.005 0.000 0.966 17 L HN 0.355 nan 8.230 nan 0.000 0.454 18 G N -1.039 107.796 108.800 0.060 0.000 2.939 18 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.210 18 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.210 18 G C 0.876 175.809 174.900 0.056 0.000 1.160 18 G CA 0.607 45.733 45.100 0.043 0.000 0.770 18 G HN 0.426 nan 8.290 nan 0.000 0.543 19 T N -2.445 112.162 114.554 0.090 0.000 2.865 19 T HA 0.532 4.882 4.350 -0.000 0.000 0.302 19 T C 1.889 176.650 174.700 0.101 0.000 1.078 19 T CA 0.438 62.594 62.100 0.094 0.000 0.942 19 T CB 1.068 70.005 68.868 0.114 0.000 1.387 19 T HN 0.167 nan 8.240 nan 0.000 0.557 20 A N -0.941 121.944 122.820 0.109 0.000 2.239 20 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 20 A C 1.877 179.554 177.584 0.156 0.000 1.171 20 A CA 0.683 52.785 52.037 0.108 0.000 0.768 20 A CB -1.535 17.525 19.000 0.100 0.000 0.790 20 A HN 0.902 nan 8.150 nan 0.000 0.478 21 Y N 0.240 120.564 120.300 0.040 0.000 2.207 21 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 21 Y C 2.194 178.114 175.900 0.034 0.000 1.156 21 Y CA 1.108 59.232 58.100 0.040 0.000 1.182 21 Y CB -0.206 38.273 38.460 0.031 0.000 0.979 21 Y HN 0.329 nan 8.280 nan 0.000 0.521 22 G N -0.564 108.162 108.800 -0.123 0.000 2.511 22 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 22 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 22 G C 1.238 176.073 174.900 -0.109 0.000 1.133 22 G CA 0.739 45.704 45.100 -0.224 0.000 0.792 22 G HN 0.496 nan 8.290 nan 0.000 0.539 23 E N -0.261 119.924 120.200 -0.025 0.000 2.075 23 E HA 0.116 4.466 4.350 -0.000 0.000 0.190 23 E C 1.298 177.921 176.600 0.038 0.000 0.969 23 E CA 0.561 56.966 56.400 0.009 0.000 0.815 23 E CB 0.267 29.987 29.700 0.034 0.000 0.776 23 E HN 0.285 nan 8.360 nan 0.000 0.457 24 K N 0.121 120.564 120.400 0.072 0.000 2.092 24 K HA 0.483 4.803 4.320 -0.000 0.000 0.256 24 K C -0.194 176.480 176.600 0.124 0.000 1.041 24 K CA -0.782 55.572 56.287 0.111 0.000 1.070 24 K CB 0.890 33.471 32.500 0.135 0.000 1.707 24 K HN -0.134 nan 8.250 nan 0.000 0.750 25 I N 1.805 122.457 120.570 0.137 0.000 2.354 25 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 25 I C -0.783 175.471 176.117 0.228 0.000 0.989 25 I CA -0.586 60.817 61.300 0.171 0.000 1.188 25 I CB 1.479 39.547 38.000 0.115 0.000 1.342 25 I HN 0.446 nan 8.210 nan 0.000 0.457 26 D N 6.946 127.512 120.400 0.276 0.000 2.347 26 D HA 0.188 4.828 4.640 -0.000 0.000 0.235 26 D C 0.971 177.399 176.300 0.213 0.000 1.149 26 D CA -0.135 53.997 54.000 0.220 0.000 0.850 26 D CB 1.323 42.188 40.800 0.108 0.000 1.061 26 D HN 0.435 nan 8.370 nan 0.000 0.487 27 L N 3.687 125.086 121.223 0.293 0.000 2.042 27 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 27 L C 1.501 178.546 176.870 0.293 0.000 1.076 27 L CA 1.226 56.289 54.840 0.372 0.000 0.749 27 L CB -0.254 42.033 42.059 0.381 0.000 0.893 27 L HN 0.369 nan 8.230 nan 0.000 0.432 28 N N -0.954 117.861 118.700 0.192 0.000 2.463 28 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 28 N C 0.931 176.422 175.510 -0.032 0.000 1.078 28 N CA 0.701 53.795 53.050 0.074 0.000 0.902 28 N CB 0.112 38.621 38.487 0.036 0.000 0.970 28 N HN 0.471 nan 8.380 nan 0.000 0.451 29 N N -1.498 117.153 118.700 -0.081 0.000 2.979 29 N HA 0.071 4.811 4.740 -0.000 0.000 0.247 29 N C -0.493 174.920 175.510 -0.162 0.000 1.012 29 N CA -0.045 52.897 53.050 -0.181 0.000 1.061 29 N CB 0.132 38.397 38.487 -0.370 0.000 1.677 29 N HN -0.221 nan 8.380 nan 0.000 0.558 30 T N 2.162 116.643 114.554 -0.121 0.000 2.704 30 T HA -0.192 4.158 4.350 -0.000 0.000 0.251 30 T C 0.097 174.740 174.700 -0.094 0.000 1.019 30 T CA 0.655 62.787 62.100 0.054 0.000 1.146 30 T CB -0.332 68.639 68.868 0.172 0.000 1.043 30 T HN 0.236 nan 8.240 nan 0.000 0.466 31 N N 2.181 120.854 118.700 -0.046 0.000 2.407 31 N HA -0.013 4.727 4.740 -0.000 0.000 0.250 31 N C 1.459 176.808 175.510 -0.267 0.000 1.236 31 N CA -0.469 52.512 53.050 -0.115 0.000 0.879 31 N CB 0.210 38.683 38.487 -0.023 0.000 1.088 31 N HN 0.692 nan 8.380 nan 0.000 0.450 32 I N 3.091 123.467 120.570 -0.324 0.000 2.850 32 I HA -0.182 3.988 4.170 -0.000 0.000 0.266 32 I C 1.813 177.832 176.117 -0.163 0.000 1.257 32 I CA 0.774 61.800 61.300 -0.457 0.000 1.465 32 I CB -0.164 37.644 38.000 -0.321 0.000 1.091 32 I HN 0.721 nan 8.210 nan 0.000 0.467 33 A N 0.540 123.343 122.820 -0.028 0.000 1.968 33 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 33 A C 2.271 179.910 177.584 0.093 0.000 1.169 33 A CA 1.119 53.214 52.037 0.097 0.000 0.638 33 A CB -0.573 18.465 19.000 0.063 0.000 0.812 33 A HN 0.490 nan 8.150 nan 0.000 0.446 34 A N -1.650 121.191 122.820 0.035 0.000 2.255 34 A HA 0.261 4.581 4.320 -0.000 0.000 0.206 34 A C 1.501 179.259 177.584 0.290 0.000 1.193 34 A CA 0.188 52.279 52.037 0.090 0.000 0.794 34 A CB -0.872 18.166 19.000 0.064 0.000 0.794 34 A HN 0.592 nan 8.150 nan 0.000 0.481 35 F N -0.266 119.754 119.950 0.116 0.000 2.664 35 F HA -0.005 4.522 4.527 0.000 0.000 0.296 35 F C 2.117 178.032 175.800 0.191 0.000 1.125 35 F CA 0.492 58.587 58.000 0.159 0.000 1.444 35 F CB 0.059 39.163 39.000 0.172 0.000 1.114 35 F HN 0.405 nan 8.300 nan 0.000 0.576 36 I N -0.446 120.323 120.570 0.333 0.000 2.394 36 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 36 I C 1.899 178.020 176.117 0.007 0.000 1.136 36 I CA 0.980 62.370 61.300 0.150 0.000 1.425 36 I CB -1.010 36.953 38.000 -0.062 0.000 1.079 36 I HN 0.158 nan 8.210 nan 0.000 0.425 37 Q N 1.033 120.758 119.800 -0.125 0.000 2.430 37 Q HA -0.008 4.332 4.340 -0.000 0.000 0.194 37 Q C -1.074 174.461 176.000 -0.775 0.000 0.895 37 Q CA 0.599 56.148 55.803 -0.424 0.000 1.034 37 Q CB -0.934 27.474 28.738 -0.549 0.000 1.061 37 Q HN 0.715 nan 8.270 nan 0.000 0.518 38 Y N -1.342 118.937 120.300 -0.036 0.000 2.521 38 Y HA 0.247 4.797 4.550 -0.000 0.000 0.328 38 Y C -0.596 175.305 175.900 0.002 0.000 1.151 38 Y CA -1.605 56.469 58.100 -0.044 0.000 1.054 38 Y CB 1.234 39.651 38.460 -0.071 0.000 1.338 38 Y HN 0.045 nan 8.280 nan 0.000 0.453 39 R N 1.796 122.409 120.500 0.189 0.000 2.955 39 R HA 0.132 4.472 4.340 -0.000 0.000 0.334 39 R C 0.978 177.340 176.300 0.103 0.000 0.778 39 R CA 1.674 57.842 56.100 0.114 0.000 1.110 39 R CB -0.676 29.680 30.300 0.094 0.000 0.889 39 R HN 1.041 nan 8.270 nan 0.000 0.396 40 G N 3.982 112.838 108.800 0.092 0.000 2.356 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.296 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.296 40 G C 0.088 175.043 174.900 0.091 0.000 1.022 40 G CA 0.249 45.403 45.100 0.088 0.000 0.961 40 G HN 0.517 nan 8.290 nan 0.000 0.510 41 L N -1.689 119.606 121.223 0.120 0.000 2.433 41 L HA 0.296 4.636 4.340 -0.000 0.000 0.200 41 L C 2.281 179.222 176.870 0.117 0.000 1.059 41 L CA 1.220 56.106 54.840 0.076 0.000 0.835 41 L CB -1.278 40.794 42.059 0.022 0.000 1.076 41 L HN 0.392 nan 8.230 nan 0.000 0.481 42 Y N 2.544 122.908 120.300 0.107 0.000 1.921 42 Y HA -0.313 4.237 4.550 -0.000 0.000 0.213 42 Y C -0.623 175.362 175.900 0.141 0.000 1.016 42 Y CA 2.593 60.794 58.100 0.168 0.000 0.984 42 Y CB -1.728 36.812 38.460 0.133 0.000 0.901 42 Y HN 0.118 nan 8.280 nan 0.000 0.535 43 P HA -0.353 nan 4.420 nan 0.000 0.230 43 P C 1.186 178.420 177.300 -0.111 0.000 0.781 43 P CA 3.480 66.609 63.100 0.049 0.000 1.067 43 P CB -0.721 31.084 31.700 0.175 0.000 0.733 44 T N -1.162 113.380 114.554 -0.021 0.000 2.990 44 T HA 0.068 4.418 4.350 -0.000 0.000 0.237 44 T C 1.902 176.602 174.700 0.000 0.000 1.009 44 T CA 0.352 62.445 62.100 -0.011 0.000 1.195 44 T CB -0.950 67.927 68.868 0.014 0.000 0.885 44 T HN -0.068 nan 8.240 nan 0.000 0.424 45 L N 1.974 123.202 121.223 0.008 0.000 2.085 45 L HA -0.244 4.096 4.340 -0.000 0.000 0.218 45 L C 2.603 179.504 176.870 0.051 0.000 1.080 45 L CA 2.235 57.081 54.840 0.010 0.000 0.776 45 L CB -1.030 41.019 42.059 -0.017 0.000 0.891 45 L HN 0.319 nan 8.230 nan 0.000 0.437 46 A N -1.239 121.632 122.820 0.084 0.000 1.883 46 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 46 A C 2.426 180.106 177.584 0.160 0.000 1.186 46 A CA 2.049 54.261 52.037 0.291 0.000 0.624 46 A CB -0.626 18.571 19.000 0.328 0.000 0.822 46 A HN 0.476 nan 8.150 nan 0.000 0.444 47 K N -0.534 119.893 120.400 0.045 0.000 2.218 47 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 47 K C 1.642 178.304 176.600 0.103 0.000 1.046 47 K CA 1.445 57.770 56.287 0.064 0.000 0.933 47 K CB -0.249 32.276 32.500 0.042 0.000 0.728 47 K HN 0.541 nan 8.250 nan 0.000 0.454 48 L N -0.116 121.167 121.223 0.100 0.000 2.253 48 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 48 L C 2.118 179.085 176.870 0.161 0.000 1.078 48 L CA 0.230 55.135 54.840 0.108 0.000 0.805 48 L CB -0.188 41.913 42.059 0.070 0.000 0.963 48 L HN 0.109 nan 8.230 nan 0.000 0.459 49 I N -0.394 120.290 120.570 0.189 0.000 2.113 49 I HA -0.242 3.928 4.170 -0.000 0.000 0.238 49 I C 2.470 178.788 176.117 0.335 0.000 1.070 49 I CA 1.214 62.675 61.300 0.269 0.000 1.332 49 I CB -0.451 37.796 38.000 0.411 0.000 1.044 49 I HN -0.029 nan 8.210 nan 0.000 0.402 50 V N 0.565 120.628 119.914 0.248 0.000 2.287 50 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 50 V C 1.740 177.890 176.094 0.092 0.000 1.053 50 V CA 1.586 63.928 62.300 0.071 0.000 1.027 50 V CB -0.785 30.931 31.823 -0.178 0.000 0.646 50 V HN 0.318 nan 8.190 nan 0.000 0.447 51 K N 0.382 120.865 120.400 0.138 0.000 2.614 51 K HA 0.079 4.399 4.320 -0.000 0.000 0.275 51 K C 0.171 176.857 176.600 0.142 0.000 1.055 51 K CA 0.077 56.454 56.287 0.150 0.000 0.961 51 K CB -0.348 32.239 32.500 0.144 0.000 1.220 51 K HN 0.529 nan 8.250 nan 0.000 0.491 52 N N -1.058 117.706 118.700 0.107 0.000 4.066 52 N HA -0.205 4.535 4.740 -0.000 0.000 0.315 52 N C -1.016 174.468 175.510 -0.044 0.000 2.196 52 N CA 0.046 53.155 53.050 0.099 0.000 2.981 52 N CB -0.344 38.288 38.487 0.241 0.000 0.306 52 N HN 0.781 nan 8.380 nan 0.000 0.757 53 A N 3.376 126.117 122.820 -0.131 0.000 2.630 53 A HA 0.073 4.393 4.320 -0.000 0.000 0.248 53 A C -1.819 175.366 177.584 -0.665 0.000 1.149 53 A CA 0.273 52.148 52.037 -0.270 0.000 0.859 53 A CB -0.200 18.683 19.000 -0.195 0.000 1.073 53 A HN 0.517 nan 8.150 nan 0.000 0.525 54 P HA 0.373 nan 4.420 nan 0.000 0.292 54 P C -1.503 175.429 177.300 -0.614 0.000 1.287 54 P CA -0.008 62.752 63.100 -0.565 0.000 0.800 54 P CB 0.479 32.043 31.700 -0.226 0.000 0.945 55 Y N 0.412 120.725 120.300 0.021 0.000 2.313 55 Y HA 0.198 4.748 4.550 -0.000 0.000 0.332 55 Y C 1.978 177.886 175.900 0.013 0.000 1.071 55 Y CA -0.258 57.851 58.100 0.015 0.000 1.169 55 Y CB 0.910 39.381 38.460 0.017 0.000 1.192 55 Y HN 0.452 nan 8.280 nan 0.000 0.487 56 E N 1.731 121.997 120.200 0.109 0.000 2.158 56 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 56 E C -0.176 176.472 176.600 0.080 0.000 0.982 56 E CA 0.706 57.147 56.400 0.069 0.000 0.823 56 E CB 0.313 30.036 29.700 0.038 0.000 0.766 56 E HN 0.665 nan 8.360 nan 0.000 0.468 57 S N -0.873 114.886 115.700 0.098 0.000 2.532 57 S HA 0.284 4.754 4.470 -0.000 0.000 0.301 57 S C 0.896 175.535 174.600 0.065 0.000 1.083 57 S CA -0.818 57.421 58.200 0.064 0.000 1.025 57 S CB 1.944 65.166 63.200 0.036 0.000 1.056 57 S HN -0.051 nan 8.310 nan 0.000 0.494 58 V N 1.660 121.592 119.914 0.030 0.000 2.720 58 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 58 V C 1.945 177.973 176.094 -0.110 0.000 1.082 58 V CA 1.933 64.228 62.300 -0.009 0.000 1.101 58 V CB -1.260 30.567 31.823 0.006 0.000 0.693 58 V HN 0.850 nan 8.190 nan 0.000 0.479 59 E N -0.650 119.498 120.200 -0.087 0.000 2.190 59 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 59 E C 1.830 178.354 176.600 -0.126 0.000 0.978 59 E CA 0.366 56.690 56.400 -0.127 0.000 0.839 59 E CB -0.335 29.314 29.700 -0.085 0.000 0.787 59 E HN 0.476 nan 8.360 nan 0.000 0.473 60 D N 0.596 120.965 120.400 -0.052 0.000 2.421 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.223 60 D C 1.259 177.512 176.300 -0.077 0.000 0.979 60 D CA 0.483 54.486 54.000 0.004 0.000 0.959 60 D CB 0.315 41.197 40.800 0.137 0.000 0.874 60 D HN 0.069 nan 8.370 nan 0.000 0.513 61 V N 0.580 120.320 119.914 -0.290 0.000 2.358 61 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 61 V C 2.562 178.504 176.094 -0.253 0.000 1.047 61 V CA 0.974 62.997 62.300 -0.462 0.000 1.035 61 V CB -0.408 31.078 31.823 -0.562 0.000 0.658 61 V HN 0.231 nan 8.190 nan 0.000 0.452 62 L N 0.017 121.114 121.223 -0.209 0.000 2.265 62 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 62 L C 1.449 178.267 176.870 -0.087 0.000 1.117 62 L CA 1.213 55.964 54.840 -0.148 0.000 0.782 62 L CB -0.503 41.474 42.059 -0.138 0.000 0.914 62 L HN 0.357 nan 8.230 nan 0.000 0.441 63 N N 0.729 119.393 118.700 -0.060 0.000 3.271 63 N HA 0.306 5.046 4.740 -0.000 0.000 0.303 63 N C -0.729 174.785 175.510 0.007 0.000 1.415 63 N CA -0.036 53.001 53.050 -0.022 0.000 1.159 63 N CB 0.515 38.997 38.487 -0.008 0.000 1.432 63 N HN 0.178 nan 8.380 nan 0.000 0.521 64 I N 1.821 122.390 120.570 -0.001 0.000 2.339 64 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 64 I C -2.086 174.045 176.117 0.024 0.000 0.994 64 I CA -2.241 59.079 61.300 0.034 0.000 1.191 64 I CB 1.909 39.931 38.000 0.036 0.000 1.343 64 I HN -0.048 nan 8.210 nan 0.000 0.458 65 P HA -0.067 nan 4.420 nan 0.000 0.252 65 P C 0.704 178.015 177.300 0.018 0.000 1.147 65 P CA 1.034 64.148 63.100 0.023 0.000 0.779 65 P CB 0.106 31.823 31.700 0.028 0.000 0.733 66 G N 2.355 111.161 108.800 0.010 0.000 2.176 66 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 66 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 66 G C 0.198 175.100 174.900 0.003 0.000 0.979 66 G CA -0.452 44.653 45.100 0.008 0.000 0.641 66 G HN 0.475 nan 8.290 nan 0.000 0.530 67 L N 1.183 122.405 121.223 -0.002 0.000 2.543 67 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 67 L C 1.368 178.230 176.870 -0.013 0.000 1.236 67 L CA 0.717 55.550 54.840 -0.011 0.000 0.871 67 L CB 0.466 42.509 42.059 -0.027 0.000 1.121 67 L HN 0.232 nan 8.230 nan 0.000 0.501 68 T N 1.756 116.302 114.554 -0.013 0.000 2.909 68 T HA 0.060 4.410 4.350 -0.000 0.000 0.289 68 T C 1.220 175.909 174.700 -0.017 0.000 1.005 68 T CA -0.778 61.316 62.100 -0.011 0.000 1.084 68 T CB 0.822 69.687 68.868 -0.006 0.000 0.975 68 T HN 0.716 nan 8.240 nan 0.000 0.509 69 E N 3.394 123.585 120.200 -0.014 0.000 2.284 69 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 69 E C 1.813 178.402 176.600 -0.019 0.000 1.008 69 E CA 1.128 57.518 56.400 -0.017 0.000 0.829 69 E CB -0.067 29.625 29.700 -0.012 0.000 0.744 69 E HN 0.444 nan 8.360 nan 0.000 0.491 70 R N 1.160 121.651 120.500 -0.015 0.000 2.062 70 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 70 R C 2.301 178.588 176.300 -0.022 0.000 1.161 70 R CA 1.516 57.608 56.100 -0.015 0.000 0.994 70 R CB -0.670 29.626 30.300 -0.007 0.000 0.888 70 R HN 0.108 nan 8.270 nan 0.000 0.442 71 Q N 0.733 120.520 119.800 -0.021 0.000 2.029 71 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 71 Q C 2.035 178.004 176.000 -0.051 0.000 0.999 71 Q CA 2.615 58.400 55.803 -0.030 0.000 0.857 71 Q CB -0.205 28.518 28.738 -0.025 0.000 0.926 71 Q HN 0.273 nan 8.270 nan 0.000 0.415 72 K N 0.035 120.404 120.400 -0.051 0.000 2.052 72 K HA -0.339 3.981 4.320 -0.000 0.000 0.215 72 K C 2.181 178.736 176.600 -0.076 0.000 1.053 72 K CA 1.937 58.184 56.287 -0.067 0.000 0.934 72 K CB -0.207 32.262 32.500 -0.052 0.000 0.717 72 K HN 0.107 nan 8.250 nan 0.000 0.450 73 Q N 1.246 121.012 119.800 -0.055 0.000 1.985 73 Q HA -0.203 4.137 4.340 -0.000 0.000 0.207 73 Q C 1.868 177.831 176.000 -0.062 0.000 0.996 73 Q CA 1.947 57.718 55.803 -0.052 0.000 0.851 73 Q CB -0.425 28.293 28.738 -0.034 0.000 0.921 73 Q HN 0.224 nan 8.270 nan 0.000 0.418 74 I N 0.279 120.819 120.570 -0.049 0.000 2.093 74 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 74 I C 2.340 178.409 176.117 -0.082 0.000 1.026 74 I CA 1.411 62.685 61.300 -0.043 0.000 1.295 74 I CB -1.837 36.148 38.000 -0.025 0.000 1.007 74 I HN 0.263 nan 8.210 nan 0.000 0.401 75 L N 0.162 121.305 121.223 -0.133 0.000 1.991 75 L HA -0.252 4.088 4.340 -0.000 0.000 0.221 75 L C 2.782 179.488 176.870 -0.275 0.000 1.079 75 L CA 2.014 56.696 54.840 -0.262 0.000 0.778 75 L CB -1.052 40.828 42.059 -0.300 0.000 0.893 75 L HN 0.217 nan 8.230 nan 0.000 0.437 76 R N -0.415 119.968 120.500 -0.195 0.000 2.115 76 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 76 R C 2.303 178.519 176.300 -0.140 0.000 1.133 76 R CA 2.154 58.155 56.100 -0.165 0.000 0.935 76 R CB -0.352 29.881 30.300 -0.112 0.000 0.853 76 R HN 0.475 nan 8.270 nan 0.000 0.433 77 E N -0.240 119.903 120.200 -0.095 0.000 2.065 77 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 77 E C 1.751 178.314 176.600 -0.062 0.000 1.016 77 E CA 1.427 57.790 56.400 -0.061 0.000 0.818 77 E CB -0.177 29.506 29.700 -0.028 0.000 0.749 77 E HN 0.391 nan 8.360 nan 0.000 0.453 78 N N 0.568 119.250 118.700 -0.031 0.000 2.494 78 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 78 N C 1.687 177.300 175.510 0.172 0.000 1.076 78 N CA 0.088 53.196 53.050 0.095 0.000 0.908 78 N CB 0.005 38.648 38.487 0.260 0.000 0.967 78 N HN 0.129 nan 8.380 nan 0.000 0.449 79 L N 2.222 123.353 121.223 -0.152 0.000 2.198 79 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 79 L C 1.825 178.678 176.870 -0.030 0.000 1.084 79 L CA 1.680 56.368 54.840 -0.254 0.000 0.779 79 L CB -0.860 41.046 42.059 -0.254 0.000 0.890 79 L HN 0.290 nan 8.230 nan 0.000 0.439 80 E N -0.952 119.121 120.200 -0.213 0.000 2.086 80 E HA -0.257 4.093 4.350 -0.000 0.000 0.205 80 E C 1.624 178.018 176.600 -0.344 0.000 1.027 80 E CA 1.714 57.879 56.400 -0.392 0.000 0.830 80 E CB -0.245 29.015 29.700 -0.733 0.000 0.751 80 E HN 0.703 nan 8.360 nan 0.000 0.456 81 H N -1.113 117.985 119.070 0.047 0.000 2.539 81 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 81 H C 0.132 175.434 175.328 -0.043 0.000 0.982 81 H CA 0.212 56.221 56.048 -0.063 0.000 1.146 81 H CB -0.323 29.249 29.762 -0.317 0.000 1.382 81 H HN 0.064 nan 8.280 nan 0.000 0.577 82 F N 1.181 121.134 119.950 0.005 0.000 2.397 82 F HA 0.405 4.932 4.527 0.000 0.000 0.331 82 F C 0.696 176.527 175.800 0.052 0.000 1.090 82 F CA -0.624 57.407 58.000 0.051 0.000 1.065 82 F CB 1.624 40.618 39.000 -0.010 0.000 1.184 82 F HN -0.194 nan 8.300 nan 0.000 0.499 83 T N 0.962 115.674 114.554 0.262 0.000 2.778 83 T HA 0.740 5.090 4.350 -0.000 0.000 0.293 83 T C -1.165 173.641 174.700 0.177 0.000 1.144 83 T CA -0.771 61.439 62.100 0.182 0.000 1.010 83 T CB 2.276 71.237 68.868 0.155 0.000 1.325 83 T HN 0.321 nan 8.240 nan 0.000 0.515 84 V N 1.096 121.089 119.914 0.133 0.000 3.087 84 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 84 V C -0.793 175.346 176.094 0.075 0.000 1.187 84 V CA -0.884 61.483 62.300 0.111 0.000 0.999 84 V CB 2.395 34.290 31.823 0.120 0.000 1.049 84 V HN 1.276 nan 8.190 nan 0.000 0.431 85 T N -1.385 113.194 114.554 0.043 0.000 2.840 85 T HA 0.515 4.865 4.350 -0.000 0.000 0.317 85 T C -0.924 173.773 174.700 -0.004 0.000 1.401 85 T CA -0.892 61.221 62.100 0.021 0.000 1.028 85 T CB 1.827 70.702 68.868 0.011 0.000 1.317 85 T HN 0.495 nan 8.240 nan 0.000 0.495 86 E N 1.209 121.406 120.200 -0.006 0.000 2.565 86 E HA 0.094 4.444 4.350 -0.000 0.000 0.268 86 E C 0.473 177.050 176.600 -0.039 0.000 1.000 86 E CA 0.201 56.590 56.400 -0.017 0.000 0.964 86 E CB 0.306 29.998 29.700 -0.013 0.000 0.955 86 E HN 0.591 nan 8.360 nan 0.000 0.459 87 V N 1.857 121.747 119.914 -0.041 0.000 2.763 87 V HA -0.050 4.070 4.120 -0.000 0.000 0.306 87 V C 0.700 176.758 176.094 -0.060 0.000 1.059 87 V CA 0.006 62.272 62.300 -0.057 0.000 1.138 87 V CB 0.565 32.358 31.823 -0.050 0.000 0.940 87 V HN 0.504 nan 8.190 nan 0.000 0.489 88 E N 3.087 123.238 120.200 -0.082 0.000 2.063 88 E HA 0.295 4.645 4.350 -0.000 0.000 0.265 88 E C 1.011 177.581 176.600 -0.049 0.000 0.919 88 E CA -0.109 56.249 56.400 -0.069 0.000 0.756 88 E CB 0.825 30.465 29.700 -0.100 0.000 1.120 88 E HN 0.788 nan 8.360 nan 0.000 0.414 89 T N 2.865 117.400 114.554 -0.032 0.000 2.635 89 T HA -0.342 4.008 4.350 -0.000 0.000 0.265 89 T C 1.640 176.331 174.700 -0.016 0.000 1.058 89 T CA 2.132 64.220 62.100 -0.020 0.000 1.162 89 T CB -0.390 68.470 68.868 -0.014 0.000 0.859 89 T HN 0.535 nan 8.240 nan 0.000 0.449 90 A N 0.457 123.269 122.820 -0.015 0.000 2.015 90 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 90 A C 2.317 179.896 177.584 -0.009 0.000 1.163 90 A CA 0.918 52.951 52.037 -0.007 0.000 0.646 90 A CB -0.601 18.398 19.000 -0.001 0.000 0.806 90 A HN 0.523 nan 8.150 nan 0.000 0.448 91 L N -0.992 120.215 121.223 -0.027 0.000 2.307 91 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 91 L C 1.966 178.817 176.870 -0.032 0.000 1.099 91 L CA 0.518 55.337 54.840 -0.035 0.000 0.816 91 L CB 0.165 42.167 42.059 -0.094 0.000 0.952 91 L HN 0.261 nan 8.230 nan 0.000 0.455 92 V N -2.329 117.567 119.914 -0.031 0.000 3.125 92 V HA 0.051 4.171 4.120 -0.000 0.000 0.249 92 V C 1.231 177.335 176.094 0.016 0.000 1.113 92 V CA 0.189 62.480 62.300 -0.014 0.000 1.106 92 V CB -0.109 31.700 31.823 -0.023 0.000 0.768 92 V HN 0.181 nan 8.190 nan 0.000 0.468 93 E N 0.844 121.050 120.200 0.010 0.000 2.468 93 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 93 E C 1.483 178.102 176.600 0.031 0.000 1.192 93 E CA 1.105 57.515 56.400 0.018 0.000 1.016 93 E CB -0.144 29.561 29.700 0.008 0.000 0.980 93 E HN 0.460 nan 8.360 nan 0.000 0.467 94 G N 0.484 109.302 108.800 0.030 0.000 2.187 94 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 94 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 94 G C 0.908 175.846 174.900 0.063 0.000 1.000 94 G CA 0.855 45.976 45.100 0.035 0.000 0.718 94 G HN 1.139 nan 8.290 nan 0.000 0.519 95 G N -0.571 108.285 108.800 0.093 0.000 2.416 95 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.301 95 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.301 95 G C 0.878 175.910 174.900 0.220 0.000 0.985 95 G CA 1.125 46.340 45.100 0.191 0.000 0.934 95 G HN 0.600 nan 8.290 nan 0.000 0.513 96 D N -0.205 120.271 120.400 0.127 0.000 2.144 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 96 D C 2.526 178.876 176.300 0.084 0.000 0.978 96 D CA 0.737 54.793 54.000 0.093 0.000 0.833 96 D CB -0.142 40.685 40.800 0.045 0.000 0.961 96 D HN 0.575 nan 8.370 nan 0.000 0.470 97 R N -0.249 120.271 120.500 0.032 0.000 2.226 97 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 97 R C 1.880 178.047 176.300 -0.222 0.000 1.161 97 R CA 1.005 57.025 56.100 -0.134 0.000 0.997 97 R CB -0.264 29.883 30.300 -0.255 0.000 0.870 97 R HN 0.385 nan 8.270 nan 0.000 0.465 98 Y N -1.015 119.289 120.300 0.007 0.000 2.347 98 Y HA 0.087 4.637 4.550 -0.000 0.000 0.294 98 Y C 1.121 177.056 175.900 0.059 0.000 1.117 98 Y CA 0.329 58.442 58.100 0.022 0.000 1.184 98 Y CB 0.325 38.798 38.460 0.022 0.000 1.047 98 Y HN -0.044 nan 8.280 nan 0.000 0.546 99 N N 0.419 119.253 118.700 0.224 0.000 2.685 99 N HA -0.030 4.710 4.740 -0.000 0.000 0.252 99 N C -0.236 175.360 175.510 0.145 0.000 1.261 99 N CA 0.030 53.205 53.050 0.207 0.000 0.768 99 N CB 0.215 38.841 38.487 0.231 0.000 1.304 99 N HN 0.168 nan 8.380 nan 0.000 0.536 100 N N 2.053 120.815 118.700 0.104 0.000 2.519 100 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 100 N C 1.026 176.527 175.510 -0.014 0.000 1.062 100 N CA 1.875 54.952 53.050 0.045 0.000 0.910 100 N CB 0.058 38.567 38.487 0.037 0.000 0.958 100 N HN 0.811 nan 8.380 nan 0.000 0.445 101 G N 0.045 108.805 108.800 -0.067 0.000 2.176 101 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 101 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 101 G C -0.140 174.526 174.900 -0.389 0.000 0.986 101 G CA 0.057 44.993 45.100 -0.275 0.000 0.643 101 G HN 0.296 nan 8.290 nan 0.000 0.522 102 L N 1.597 122.715 121.223 -0.175 0.000 2.255 102 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 102 L C -0.200 176.753 176.870 0.139 0.000 1.046 102 L CA -1.063 53.732 54.840 -0.075 0.000 0.816 102 L CB 0.471 42.533 42.059 0.004 0.000 1.197 102 L HN 0.092 nan 8.230 nan 0.000 0.427 103 Y N 2.293 122.593 120.300 -0.000 0.000 2.598 103 Y HA 0.459 5.009 4.550 0.000 0.000 0.340 103 Y C 0.555 176.448 175.900 -0.011 0.000 1.038 103 Y CA -1.821 56.277 58.100 -0.004 0.000 1.100 103 Y CB 0.765 39.225 38.460 0.000 0.000 1.281 103 Y HN 0.336 nan 8.280 nan 0.000 0.488 104 K N 0.000 120.495 120.400 0.158 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.329 56.287 0.070 0.000 0.838 104 K CB 0.000 32.518 32.500 0.031 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543