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 1b7v_1_A DATA FIRST_RESID 22 DATA SEQUENCE VDAEAVVQQK CISCHGGDLT GASAPAIDKA GANYSEEEIL DIILNGQGGM DATA SEQUENCE PGGIAKGAEA EAVAAWLAEK K 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 22 V HA 0.000 nan 4.120 nan 0.000 0.000 22 V C 0.000 176.050 176.094 -0.074 0.000 0.000 22 V CA 0.000 62.271 62.300 -0.048 0.000 0.000 22 V CB 0.000 31.796 31.823 -0.045 0.000 0.000 23 D N 2.676 123.018 120.400 -0.098 0.000 2.468 23 D HA 0.583 5.222 4.640 -0.003 0.000 0.218 23 D C 0.924 177.081 176.300 -0.239 0.000 1.155 23 D CA 0.412 54.325 54.000 -0.144 0.000 0.924 23 D CB 1.591 42.321 40.800 -0.117 0.000 1.029 23 D HN 0.703 nan 8.370 nan 0.000 0.515 24 A N 3.685 126.305 122.820 -0.334 0.000 1.902 24 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 24 A C 1.945 179.051 177.584 -0.797 0.000 1.181 24 A CA 1.464 53.210 52.037 -0.486 0.000 0.623 24 A CB -0.408 18.302 19.000 -0.483 0.000 0.818 24 A HN 0.644 nan 8.150 nan 0.000 0.443 25 E N -0.169 119.414 120.200 -1.027 0.000 2.077 25 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 25 E C 2.089 178.419 176.600 -0.450 0.000 0.989 25 E CA 1.096 56.918 56.400 -0.964 0.000 0.800 25 E CB -0.257 29.086 29.700 -0.595 0.000 0.746 25 E HN 0.547 nan 8.360 nan 0.000 0.452 26 A N 0.317 122.956 122.820 -0.303 0.000 1.930 26 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 26 A C 2.377 179.869 177.584 -0.154 0.000 1.175 26 A CA 1.255 53.186 52.037 -0.176 0.000 0.627 26 A CB -0.528 18.395 19.000 -0.129 0.000 0.815 26 A HN 0.226 nan 8.150 nan 0.000 0.443 27 V N -0.358 119.449 119.914 -0.179 0.000 2.407 27 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 27 V C 2.559 178.590 176.094 -0.105 0.000 1.055 27 V CA 1.957 64.183 62.300 -0.124 0.000 1.049 27 V CB -0.661 31.090 31.823 -0.120 0.000 0.662 27 V HN 0.377 nan 8.190 nan 0.000 0.455 28 V N -0.553 119.266 119.914 -0.158 0.000 2.358 28 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 28 V C 2.574 178.649 176.094 -0.032 0.000 1.047 28 V CA 1.683 63.936 62.300 -0.078 0.000 1.035 28 V CB -0.615 31.154 31.823 -0.090 0.000 0.658 28 V HN 0.520 nan 8.190 nan 0.000 0.452 29 Q N -0.314 119.448 119.800 -0.064 0.000 2.119 29 Q HA -0.198 4.140 4.340 -0.003 0.000 0.201 29 Q C 2.264 178.253 176.000 -0.019 0.000 0.972 29 Q CA 1.510 57.298 55.803 -0.025 0.000 0.847 29 Q CB -0.268 28.449 28.738 -0.035 0.000 0.903 29 Q HN 0.710 nan 8.270 nan 0.000 0.433 30 Q N 0.050 119.831 119.800 -0.033 0.000 2.123 30 Q HA -0.047 4.291 4.340 -0.003 0.000 0.199 30 Q C 1.309 177.302 176.000 -0.011 0.000 0.966 30 Q CA 0.918 56.707 55.803 -0.023 0.000 0.845 30 Q CB 0.206 28.925 28.738 -0.032 0.000 0.907 30 Q HN 0.248 nan 8.270 nan 0.000 0.439 31 K N -1.416 118.981 120.400 -0.006 0.000 2.402 31 K HA 0.181 4.500 4.320 -0.003 0.000 0.203 31 K C 1.095 177.714 176.600 0.032 0.000 1.077 31 K CA -0.003 56.288 56.287 0.006 0.000 1.051 31 K CB 1.088 33.588 32.500 -0.000 0.000 0.907 31 K HN 0.126 nan 8.250 nan 0.000 0.554 32 C N 0.252 119.584 119.300 0.053 0.000 3.545 32 C HA 0.200 4.658 4.460 -0.003 0.000 0.368 32 C C 2.115 177.185 174.990 0.132 0.000 1.400 32 C CA -0.638 58.451 59.018 0.118 0.000 1.848 32 C CB -0.379 27.445 27.740 0.139 0.000 2.576 32 C HN 0.469 nan 8.230 nan 0.000 0.683 33 I N 2.062 122.681 120.570 0.082 0.000 2.928 33 I HA -0.019 4.149 4.170 -0.003 0.000 0.266 33 I C 2.271 178.410 176.117 0.037 0.000 1.234 33 I CA 1.555 62.901 61.300 0.078 0.000 1.483 33 I CB -0.566 37.469 38.000 0.057 0.000 1.097 33 I HN 0.247 nan 8.210 nan 0.000 0.455 34 S N 0.848 116.556 115.700 0.013 0.000 2.383 34 S HA -0.174 4.294 4.470 -0.003 0.000 0.229 34 S C 1.802 176.376 174.600 -0.044 0.000 1.030 34 S CA 1.409 59.602 58.200 -0.012 0.000 1.002 34 S CB -1.117 62.074 63.200 -0.015 0.000 0.829 34 S HN 0.673 nan 8.310 nan 0.000 0.467 35 C N 0.040 119.285 119.300 -0.091 0.000 2.689 35 C HA 0.378 4.836 4.460 -0.003 0.000 0.336 35 C C 2.121 176.952 174.990 -0.266 0.000 1.304 35 C CA -0.274 58.618 59.018 -0.210 0.000 1.860 35 C CB -0.940 26.593 27.740 -0.345 0.000 2.405 35 C HN 0.635 nan 8.230 nan 0.000 0.557 36 H N 0.853 119.931 119.070 0.013 0.000 2.551 36 H HA 0.312 4.867 4.556 -0.002 0.000 0.271 36 H C 1.289 176.631 175.328 0.023 0.000 0.984 36 H CA 1.235 57.294 56.048 0.018 0.000 1.164 36 H CB 0.081 29.857 29.762 0.023 0.000 1.437 36 H HN 0.556 nan 8.280 nan 0.000 0.550 37 G N -0.486 108.373 108.800 0.098 0.000 2.719 37 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.686 37 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.686 37 G C 1.074 176.020 174.900 0.076 0.000 1.201 37 G CA -0.240 44.903 45.100 0.071 0.000 0.768 37 G HN 0.369 nan 8.290 nan 0.000 0.629 38 G N 0.043 108.875 108.800 0.054 0.000 2.432 38 G HA2 0.045 4.003 3.960 -0.003 0.000 0.219 38 G HA3 0.045 4.003 3.960 -0.003 0.000 0.219 38 G C 1.164 176.103 174.900 0.065 0.000 1.135 38 G CA 1.835 46.967 45.100 0.053 0.000 0.767 38 G HN 1.380 nan 8.290 nan 0.000 0.550 39 D N -0.176 120.262 120.400 0.063 0.000 2.388 39 D HA 0.129 4.767 4.640 -0.003 0.000 0.221 39 D C 1.406 177.749 176.300 0.071 0.000 1.133 39 D CA -0.559 53.481 54.000 0.066 0.000 0.831 39 D CB -0.435 40.394 40.800 0.048 0.000 0.962 39 D HN 0.323 nan 8.370 nan 0.000 0.502 40 L N -0.748 120.527 121.223 0.087 0.000 4.625 40 L HA -0.215 4.123 4.340 -0.003 0.000 0.428 40 L C 1.018 177.929 176.870 0.068 0.000 1.129 40 L CA 0.997 55.890 54.840 0.088 0.000 0.978 40 L CB -2.539 39.564 42.059 0.074 0.000 2.043 40 L HN 0.142 nan 8.230 nan 0.000 0.847 41 T N 0.141 114.732 114.554 0.063 0.000 3.188 41 T HA 0.451 4.799 4.350 -0.003 0.000 0.250 41 T C 0.825 175.563 174.700 0.063 0.000 1.077 41 T CA 1.034 63.164 62.100 0.050 0.000 0.967 41 T CB 0.025 68.915 68.868 0.037 0.000 1.006 41 T HN 0.837 nan 8.240 nan 0.000 0.552 42 G N -0.276 108.580 108.800 0.093 0.000 2.697 42 G HA2 0.358 4.317 3.960 -0.003 0.000 0.686 42 G HA3 0.358 4.317 3.960 -0.003 0.000 0.686 42 G C -0.278 174.658 174.900 0.059 0.000 1.179 42 G CA -0.629 44.530 45.100 0.097 0.000 0.765 42 G HN 0.495 nan 8.290 nan 0.000 0.649 43 A N 0.474 123.315 122.820 0.034 0.000 2.254 43 A HA 0.880 5.199 4.320 -0.003 0.000 0.186 43 A C 2.323 179.899 177.584 -0.014 0.000 1.413 43 A CA 1.128 53.169 52.037 0.006 0.000 1.742 43 A CB -0.741 18.259 19.000 0.000 0.000 2.016 43 A HN 2.314 nan 8.150 nan 0.000 0.796 44 S N 0.469 116.143 115.700 -0.042 0.000 2.406 44 S HA 0.417 4.885 4.470 -0.003 0.000 0.228 44 S C 1.048 175.612 174.600 -0.059 0.000 1.020 44 S CA 0.953 59.125 58.200 -0.047 0.000 0.965 44 S CB -0.558 62.608 63.200 -0.057 0.000 0.798 44 S HN 1.451 nan 8.310 nan 0.000 0.488 45 A N 2.173 124.926 122.820 -0.112 0.000 2.261 45 A HA 0.807 5.125 4.320 -0.003 0.000 0.323 45 A C -2.819 174.778 177.584 0.022 0.000 1.107 45 A CA -2.277 49.693 52.037 -0.113 0.000 0.883 45 A CB 0.101 18.869 19.000 -0.387 0.000 1.251 45 A HN 0.227 nan 8.150 nan 0.000 0.502 46 P HA 0.353 nan 4.420 nan 0.000 0.272 46 P C -0.232 177.207 177.300 0.231 0.000 1.240 46 P CA 0.054 63.245 63.100 0.153 0.000 0.791 46 P CB 0.434 32.211 31.700 0.130 0.000 0.978 47 A N 1.740 124.637 122.820 0.129 0.000 2.466 47 A HA 0.272 4.590 4.320 -0.003 0.000 0.238 47 A C 0.915 178.513 177.584 0.023 0.000 1.074 47 A CA 0.183 52.275 52.037 0.092 0.000 0.774 47 A CB -0.896 18.136 19.000 0.054 0.000 1.015 47 A HN 0.718 nan 8.150 nan 0.000 0.498 48 I N -1.776 118.765 120.570 -0.049 0.000 4.219 48 I HA 0.208 4.376 4.170 -0.003 0.000 0.329 48 I C 0.615 176.686 176.117 -0.077 0.000 1.427 48 I CA 0.176 61.396 61.300 -0.133 0.000 1.151 48 I CB 0.426 38.217 38.000 -0.348 0.000 1.369 48 I HN 0.556 nan 8.210 nan 0.000 0.521 49 D N 2.245 122.622 120.400 -0.038 0.000 2.264 49 D HA -0.177 4.461 4.640 -0.003 0.000 0.208 49 D C 0.904 177.157 176.300 -0.079 0.000 0.966 49 D CA 0.911 54.880 54.000 -0.051 0.000 0.864 49 D CB 0.008 40.795 40.800 -0.020 0.000 0.933 49 D HN 0.497 nan 8.370 nan 0.000 0.499 50 K N -0.072 120.299 120.400 -0.050 0.000 2.758 50 K HA 0.456 4.774 4.320 -0.003 0.000 0.208 50 K C 1.178 177.770 176.600 -0.014 0.000 1.091 50 K CA 0.033 56.291 56.287 -0.048 0.000 1.059 50 K CB 1.295 33.778 32.500 -0.028 0.000 0.801 50 K HN 0.023 nan 8.250 nan 0.000 0.470 51 A N 1.016 123.830 122.820 -0.010 0.000 1.986 51 A HA -0.136 4.182 4.320 -0.003 0.000 0.220 51 A C 2.150 179.807 177.584 0.122 0.000 1.171 51 A CA 2.061 54.146 52.037 0.079 0.000 0.640 51 A CB -0.791 18.202 19.000 -0.012 0.000 0.811 51 A HN 0.473 nan 8.150 nan 0.000 0.451 52 G N -1.072 107.741 108.800 0.021 0.000 2.509 52 G HA2 0.103 4.061 3.960 -0.003 0.000 0.218 52 G HA3 0.103 4.061 3.960 -0.003 0.000 0.218 52 G C 1.453 176.356 174.900 0.005 0.000 1.124 52 G CA 1.086 46.195 45.100 0.014 0.000 0.776 52 G HN 0.789 nan 8.290 nan 0.000 0.547 53 A N 0.648 123.465 122.820 -0.005 0.000 2.067 53 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 53 A C 1.955 179.508 177.584 -0.051 0.000 1.156 53 A CA 1.403 53.424 52.037 -0.027 0.000 0.683 53 A CB -0.133 18.850 19.000 -0.029 0.000 0.808 53 A HN 0.462 nan 8.150 nan 0.000 0.455 54 N N -2.903 115.769 118.700 -0.046 0.000 2.273 54 N HA 0.232 4.971 4.740 -0.003 0.000 0.192 54 N C -0.859 174.348 175.510 -0.505 0.000 1.132 54 N CA 0.106 53.010 53.050 -0.243 0.000 0.887 54 N CB 0.494 38.838 38.487 -0.238 0.000 1.048 54 N HN 0.460 nan 8.380 nan 0.000 0.490 55 Y N 0.333 120.619 120.300 -0.025 0.000 2.512 55 Y HA 0.396 4.945 4.550 -0.002 0.000 0.348 55 Y C 0.101 175.990 175.900 -0.019 0.000 0.990 55 Y CA -1.631 56.458 58.100 -0.019 0.000 1.033 55 Y CB 1.482 39.931 38.460 -0.018 0.000 1.259 55 Y HN -0.154 nan 8.280 nan 0.000 0.461 56 S N 0.043 115.823 115.700 0.133 0.000 2.614 56 S HA 0.123 4.591 4.470 -0.003 0.000 0.265 56 S C 1.096 175.746 174.600 0.083 0.000 1.303 56 S CA -0.320 57.926 58.200 0.077 0.000 1.000 56 S CB 1.376 64.606 63.200 0.050 0.000 0.935 56 S HN 0.924 nan 8.310 nan 0.000 0.551 57 E N 0.456 120.686 120.200 0.051 0.000 2.070 57 E HA -0.279 4.070 4.350 -0.003 0.000 0.197 57 E C 1.785 178.409 176.600 0.041 0.000 1.004 57 E CA 1.753 58.179 56.400 0.043 0.000 0.805 57 E CB -0.228 29.492 29.700 0.034 0.000 0.744 57 E HN 0.825 nan 8.360 nan 0.000 0.451 58 E N 0.824 121.048 120.200 0.040 0.000 2.110 58 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 58 E C 1.738 178.363 176.600 0.042 0.000 0.988 58 E CA 1.708 58.129 56.400 0.035 0.000 0.804 58 E CB -0.061 29.658 29.700 0.031 0.000 0.745 58 E HN 0.366 nan 8.360 nan 0.000 0.458 59 E N -0.120 120.121 120.200 0.068 0.000 2.077 59 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 59 E C 2.201 178.820 176.600 0.031 0.000 0.989 59 E CA 1.359 57.815 56.400 0.092 0.000 0.800 59 E CB -0.194 29.633 29.700 0.212 0.000 0.746 59 E HN 0.386 nan 8.360 nan 0.000 0.452 60 I N 0.715 121.294 120.570 0.015 0.000 2.286 60 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 60 I C 2.446 178.543 176.117 -0.034 0.000 1.115 60 I CA 0.486 61.751 61.300 -0.059 0.000 1.392 60 I CB -0.136 37.845 38.000 -0.032 0.000 1.065 60 I HN 0.137 nan 8.210 nan 0.000 0.418 61 L N 1.024 122.246 121.223 -0.001 0.000 2.046 61 L HA -0.243 4.095 4.340 -0.003 0.000 0.208 61 L C 2.031 178.901 176.870 -0.001 0.000 1.077 61 L CA 2.041 56.883 54.840 0.004 0.000 0.747 61 L CB -0.728 41.340 42.059 0.015 0.000 0.896 61 L HN 0.167 nan 8.230 nan 0.000 0.432 62 D N -0.490 119.911 120.400 0.003 0.000 2.123 62 D HA -0.221 4.417 4.640 -0.003 0.000 0.196 62 D C 2.181 178.477 176.300 -0.007 0.000 0.992 62 D CA 1.767 55.770 54.000 0.004 0.000 0.833 62 D CB -0.135 40.675 40.800 0.015 0.000 0.954 62 D HN 0.490 nan 8.370 nan 0.000 0.455 63 I N 0.051 120.605 120.570 -0.028 0.000 2.226 63 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 63 I C 2.370 178.470 176.117 -0.028 0.000 1.100 63 I CA 0.672 61.946 61.300 -0.044 0.000 1.374 63 I CB -0.144 37.787 38.000 -0.115 0.000 1.057 63 I HN 0.076 nan 8.210 nan 0.000 0.413 64 I N 0.313 120.867 120.570 -0.026 0.000 2.179 64 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 64 I C 2.405 178.521 176.117 -0.001 0.000 1.088 64 I CA 1.542 62.836 61.300 -0.009 0.000 1.357 64 I CB -0.312 37.685 38.000 -0.005 0.000 1.051 64 I HN 0.181 nan 8.210 nan 0.000 0.409 65 L N 0.113 121.335 121.223 -0.001 0.000 2.056 65 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 65 L C 1.587 178.458 176.870 0.002 0.000 1.078 65 L CA 1.849 56.690 54.840 0.002 0.000 0.749 65 L CB -0.498 41.563 42.059 0.003 0.000 0.901 65 L HN 0.321 nan 8.230 nan 0.000 0.433 66 N N -1.331 117.370 118.700 0.002 0.000 2.227 66 N HA 0.237 4.975 4.740 -0.003 0.000 0.196 66 N C 0.483 175.995 175.510 0.004 0.000 1.142 66 N CA 0.379 53.431 53.050 0.003 0.000 0.887 66 N CB 1.036 39.526 38.487 0.005 0.000 1.022 66 N HN 0.313 nan 8.380 nan 0.000 0.500 67 G N 1.242 110.043 108.800 0.002 0.000 2.795 67 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.664 67 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.664 67 G C -0.825 174.077 174.900 0.004 0.000 1.381 67 G CA -0.663 44.439 45.100 0.004 0.000 0.853 67 G HN 0.284 nan 8.290 nan 0.000 0.545 68 Q N -0.541 119.264 119.800 0.008 0.000 2.507 68 Q HA 0.526 4.864 4.340 -0.003 0.000 0.242 68 Q C 0.737 176.748 176.000 0.020 0.000 0.911 68 Q CA 0.786 56.597 55.803 0.014 0.000 1.019 68 Q CB 0.787 29.530 28.738 0.008 0.000 1.523 68 Q HN 2.830 nan 8.270 nan 0.000 0.459 69 G N 2.300 111.113 108.800 0.022 0.000 2.629 69 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.313 69 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.313 69 G C 0.715 175.624 174.900 0.015 0.000 1.217 69 G CA 0.377 45.490 45.100 0.022 0.000 0.994 69 G HN 1.257 nan 8.290 nan 0.000 0.549 70 G N 0.251 109.060 108.800 0.014 0.000 2.679 70 G HA2 0.280 4.238 3.960 -0.003 0.000 0.212 70 G HA3 0.280 4.238 3.960 -0.003 0.000 0.212 70 G C 0.921 175.821 174.900 0.000 0.000 1.137 70 G CA 1.225 46.328 45.100 0.005 0.000 0.787 70 G HN 0.807 nan 8.290 nan 0.000 0.534 71 M N 2.041 121.647 119.600 0.010 0.000 2.146 71 M HA 0.366 4.844 4.480 -0.003 0.000 0.357 71 M C -2.276 174.029 176.300 0.008 0.000 1.261 71 M CA -2.272 53.034 55.300 0.010 0.000 1.106 71 M CB 1.869 34.488 32.600 0.033 0.000 1.612 71 M HN -0.188 nan 8.290 nan 0.000 0.470 72 P HA 0.233 nan 4.420 nan 0.000 0.272 72 P C -0.381 176.923 177.300 0.006 0.000 1.230 72 P CA -0.247 62.855 63.100 0.003 0.000 0.788 72 P CB 0.415 32.115 31.700 -0.001 0.000 0.949 73 G N -0.662 108.141 108.800 0.004 0.000 2.528 73 G HA2 0.451 4.409 3.960 -0.003 0.000 0.289 73 G HA3 0.451 4.409 3.960 -0.003 0.000 0.289 73 G C 0.675 175.577 174.900 0.003 0.000 1.192 73 G CA -0.362 44.741 45.100 0.004 0.000 0.921 73 G HN 0.815 nan 8.290 nan 0.000 0.512 74 G N -0.859 107.943 108.800 0.003 0.000 2.159 74 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.256 74 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.256 74 G C 1.225 176.126 174.900 0.002 0.000 0.977 74 G CA 0.597 45.698 45.100 0.002 0.000 0.652 74 G HN 0.596 nan 8.290 nan 0.000 0.531 75 I N 0.635 121.207 120.570 0.004 0.000 2.315 75 I HA 0.226 4.394 4.170 -0.003 0.000 0.248 75 I C 1.686 177.804 176.117 0.002 0.000 1.117 75 I CA 1.562 62.865 61.300 0.005 0.000 1.404 75 I CB -0.125 37.883 38.000 0.013 0.000 1.071 75 I HN 0.546 nan 8.210 nan 0.000 0.419 76 A N 0.321 123.142 122.820 0.002 0.000 2.498 76 A HA 0.780 5.098 4.320 -0.003 0.000 0.298 76 A C -0.749 176.834 177.584 -0.001 0.000 1.075 76 A CA -0.594 51.441 52.037 -0.002 0.000 0.714 76 A CB 1.524 20.522 19.000 -0.003 0.000 1.299 76 A HN 0.026 nan 8.150 nan 0.000 0.407 77 K N 0.090 120.488 120.400 -0.003 0.000 2.480 77 K HA 0.705 5.024 4.320 -0.003 0.000 0.258 77 K C 0.617 177.216 176.600 -0.002 0.000 0.990 77 K CA -0.261 56.025 56.287 -0.002 0.000 0.857 77 K CB 2.005 34.503 32.500 -0.002 0.000 1.384 77 K HN 1.788 nan 8.250 nan 0.000 0.446 78 G N 0.906 109.706 108.800 -0.000 0.000 2.627 78 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.312 78 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.312 78 G C 0.954 175.855 174.900 0.000 0.000 1.299 78 G CA 0.746 45.846 45.100 0.000 0.000 0.989 78 G HN 0.749 nan 8.290 nan 0.000 0.547 79 A N -0.882 121.937 122.820 -0.001 0.000 1.978 79 A HA -0.025 4.293 4.320 -0.003 0.000 0.220 79 A C 2.242 179.823 177.584 -0.005 0.000 1.170 79 A CA 2.572 54.608 52.037 -0.001 0.000 0.636 79 A CB -0.546 18.452 19.000 -0.004 0.000 0.810 79 A HN 0.869 nan 8.150 nan 0.000 0.448 80 E N -0.368 119.825 120.200 -0.010 0.000 2.051 80 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 80 E C 2.220 178.813 176.600 -0.011 0.000 0.991 80 E CA 0.979 57.368 56.400 -0.019 0.000 0.799 80 E CB -0.242 29.444 29.700 -0.022 0.000 0.748 80 E HN 0.568 nan 8.360 nan 0.000 0.449 81 A N 0.999 123.817 122.820 -0.003 0.000 1.933 81 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 81 A C 1.895 179.488 177.584 0.015 0.000 1.175 81 A CA 1.622 53.661 52.037 0.005 0.000 0.628 81 A CB -0.483 18.520 19.000 0.005 0.000 0.814 81 A HN 0.292 nan 8.150 nan 0.000 0.444 82 E N -0.301 119.908 120.200 0.014 0.000 2.106 82 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 82 E C 2.298 178.920 176.600 0.036 0.000 0.984 82 E CA 0.888 57.302 56.400 0.023 0.000 0.806 82 E CB -0.261 29.450 29.700 0.018 0.000 0.750 82 E HN 0.629 nan 8.360 nan 0.000 0.458 83 A N 0.935 123.771 122.820 0.027 0.000 1.898 83 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 83 A C 2.488 180.118 177.584 0.076 0.000 1.181 83 A CA 0.961 53.020 52.037 0.037 0.000 0.620 83 A CB -0.525 18.474 19.000 -0.003 0.000 0.819 83 A HN 0.100 nan 8.150 nan 0.000 0.442 84 V N -0.038 119.907 119.914 0.052 0.000 2.343 84 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 84 V C 3.059 179.251 176.094 0.163 0.000 1.051 84 V CA 1.884 64.246 62.300 0.104 0.000 1.036 84 V CB -1.274 30.577 31.823 0.046 0.000 0.654 84 V HN 0.604 nan 8.190 nan 0.000 0.451 85 A N 0.115 122.991 122.820 0.093 0.000 1.908 85 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 85 A C 2.420 180.060 177.584 0.093 0.000 1.181 85 A CA 2.251 54.333 52.037 0.074 0.000 0.627 85 A CB -0.811 18.214 19.000 0.042 0.000 0.818 85 A HN 0.582 nan 8.150 nan 0.000 0.445 86 A N -1.869 121.015 122.820 0.106 0.000 1.930 86 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 86 A C 1.976 179.646 177.584 0.144 0.000 1.175 86 A CA 1.511 53.609 52.037 0.102 0.000 0.627 86 A CB -0.800 18.256 19.000 0.094 0.000 0.815 86 A HN 0.851 nan 8.150 nan 0.000 0.443 87 W N 0.500 121.796 121.300 -0.007 0.000 2.379 87 W HA -0.080 4.579 4.660 -0.002 0.000 0.307 87 W C 1.730 178.243 176.519 -0.009 0.000 1.200 87 W CA 1.727 59.067 57.345 -0.007 0.000 1.297 87 W CB -0.290 29.164 29.460 -0.009 0.000 1.140 87 W HN 0.220 nan 8.180 nan 0.000 0.507 88 L N 0.597 121.888 121.223 0.113 0.000 2.141 88 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 88 L C 2.636 179.439 176.870 -0.112 0.000 1.094 88 L CA 1.125 55.905 54.840 -0.099 0.000 0.763 88 L CB -1.222 40.858 42.059 0.035 0.000 0.908 88 L HN 0.095 nan 8.230 nan 0.000 0.437 89 A N -0.494 122.305 122.820 -0.036 0.000 2.024 89 A HA -0.170 4.148 4.320 -0.003 0.000 0.220 89 A C 1.985 179.532 177.584 -0.062 0.000 1.164 89 A CA 1.379 53.403 52.037 -0.022 0.000 0.643 89 A CB -0.216 18.790 19.000 0.010 0.000 0.806 89 A HN 0.325 nan 8.150 nan 0.000 0.451 90 E N 0.018 120.148 120.200 -0.117 0.000 2.479 90 E HA 0.063 4.411 4.350 -0.003 0.000 0.193 90 E C -0.217 176.271 176.600 -0.187 0.000 1.049 90 E CA 0.272 56.592 56.400 -0.133 0.000 0.870 90 E CB 0.144 29.767 29.700 -0.127 0.000 0.944 90 E HN 0.558 nan 8.360 nan 0.000 0.492 91 K N 1.483 121.740 120.400 -0.238 0.000 2.264 91 K HA 0.310 4.628 4.320 -0.003 0.000 0.277 91 K C 0.151 176.666 176.600 -0.140 0.000 1.067 91 K CA 0.040 56.178 56.287 -0.247 0.000 0.900 91 K CB 1.272 33.549 32.500 -0.372 0.000 1.124 91 K HN -0.167 nan 8.250 nan 0.000 0.469 92 K N 0.000 120.335 120.400 -0.108 0.000 0.000 92 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 92 K CA 0.000 56.246 56.287 -0.068 0.000 0.000 92 K CB 0.000 32.466 32.500 -0.057 0.000 0.000 92 K HN 0.000 nan 8.250 nan 0.000 0.000