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 2zxx_1_E DATA FIRST_RESID 79 DATA SEQUENCE TQEAFDLISK ENPSSQYWKE VAEQRRKALY EALKENEKLH KEIEQKDSEI DATA SEQUENCE ARLRKENKDL AEVAEHVQYX AEVIERLS 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.714 174.700 0.024 0.000 0.000 79 T CA 0.000 62.110 62.100 0.017 0.000 0.000 79 T CB 0.000 68.875 68.868 0.012 0.000 0.000 80 Q N 3.010 122.826 119.800 0.026 0.000 2.279 80 Q HA 0.332 4.672 4.340 0.000 0.000 0.256 80 Q C -0.549 175.478 176.000 0.045 0.000 0.937 80 Q CA -0.027 55.798 55.803 0.037 0.000 0.933 80 Q CB 0.768 29.530 28.738 0.040 0.000 1.189 80 Q HN 0.198 nan 8.270 nan 0.000 0.417 81 E N 3.608 123.842 120.200 0.058 0.000 3.506 81 E HA -0.222 4.128 4.350 0.000 0.000 0.233 81 E C 0.555 177.200 176.600 0.076 0.000 0.936 81 E CA 0.774 57.222 56.400 0.081 0.000 0.931 81 E CB -0.481 29.285 29.700 0.110 0.000 0.864 81 E HN 0.741 nan 8.360 nan 0.000 0.551 82 A N 4.377 127.240 122.820 0.072 0.000 1.971 82 A HA -0.285 4.036 4.320 0.000 0.000 0.222 82 A C 1.850 179.489 177.584 0.092 0.000 1.182 82 A CA 1.658 53.732 52.037 0.062 0.000 0.649 82 A CB -0.572 18.462 19.000 0.057 0.000 0.818 82 A HN 0.622 nan 8.150 nan 0.000 0.458 83 F N 1.478 121.407 119.950 -0.035 0.000 2.063 83 F HA -0.268 4.260 4.527 0.000 0.000 0.298 83 F C 1.780 177.531 175.800 -0.083 0.000 1.109 83 F CA 2.291 60.262 58.000 -0.048 0.000 1.212 83 F CB -0.667 38.311 39.000 -0.037 0.000 0.973 83 F HN 0.301 nan 8.300 nan 0.000 0.480 84 D N 0.079 120.353 120.400 -0.210 0.000 2.239 84 D HA -0.172 4.468 4.640 0.000 0.000 0.202 84 D C 2.098 178.133 176.300 -0.442 0.000 0.993 84 D CA 1.123 54.878 54.000 -0.410 0.000 0.874 84 D CB -0.237 40.412 40.800 -0.252 0.000 0.922 84 D HN 0.255 nan 8.370 nan 0.000 0.464 85 L N 0.102 121.174 121.223 -0.252 0.000 2.446 85 L HA 0.092 4.432 4.340 0.000 0.000 0.219 85 L C 1.981 178.741 176.870 -0.183 0.000 1.116 85 L CA 0.598 55.322 54.840 -0.194 0.000 0.844 85 L CB -0.134 41.877 42.059 -0.079 0.000 0.970 85 L HN 0.167 nan 8.230 nan 0.000 0.457 86 I N -5.494 114.959 120.570 -0.194 0.000 4.154 86 I HA 0.265 4.435 4.170 0.000 0.000 0.334 86 I C 0.421 176.412 176.117 -0.211 0.000 1.371 86 I CA -0.170 61.047 61.300 -0.138 0.000 1.110 86 I CB 0.062 38.045 38.000 -0.028 0.000 1.085 86 I HN -0.122 nan 8.210 nan 0.000 0.398 87 S N 2.417 117.851 115.700 -0.444 0.000 2.563 87 S HA 0.028 4.498 4.470 0.000 0.000 0.284 87 S C 1.031 175.461 174.600 -0.283 0.000 1.331 87 S CA -0.105 57.752 58.200 -0.571 0.000 1.047 87 S CB 1.708 64.382 63.200 -0.877 0.000 0.859 87 S HN 0.366 nan 8.310 nan 0.000 0.514 88 K N 1.079 121.374 120.400 -0.175 0.000 1.965 88 K HA -0.105 4.215 4.320 0.000 0.000 0.218 88 K C 0.787 177.324 176.600 -0.105 0.000 1.048 88 K CA 1.256 57.492 56.287 -0.086 0.000 0.960 88 K CB 0.019 32.510 32.500 -0.015 0.000 0.732 88 K HN 0.549 nan 8.250 nan 0.000 0.444 89 E N 0.287 120.425 120.200 -0.103 0.000 2.803 89 E HA 0.067 4.417 4.350 0.000 0.000 0.250 89 E C -0.548 175.991 176.600 -0.102 0.000 1.102 89 E CA -0.677 55.684 56.400 -0.064 0.000 1.017 89 E CB -0.073 29.621 29.700 -0.012 0.000 1.346 89 E HN 0.243 nan 8.360 nan 0.000 0.532 90 N N 2.484 121.175 118.700 -0.015 0.000 2.301 90 N HA -0.024 4.716 4.740 0.000 0.000 0.267 90 N C -1.937 173.551 175.510 -0.037 0.000 1.304 90 N CA -0.797 52.288 53.050 0.057 0.000 0.851 90 N CB 0.283 38.871 38.487 0.168 0.000 1.070 90 N HN 0.097 nan 8.380 nan 0.000 0.483 91 P HA -0.011 nan 4.420 nan 0.000 0.272 91 P C -0.318 176.957 177.300 -0.041 0.000 1.254 91 P CA -0.363 62.525 63.100 -0.354 0.000 0.795 91 P CB 0.408 31.541 31.700 -0.946 0.000 1.022 92 S N -1.214 114.478 115.700 -0.015 0.000 2.645 92 S HA 0.120 4.590 4.470 0.000 0.000 0.266 92 S C 1.665 176.402 174.600 0.227 0.000 1.258 92 S CA 0.192 58.470 58.200 0.129 0.000 0.990 92 S CB 0.317 63.583 63.200 0.111 0.000 0.967 92 S HN 0.620 nan 8.310 nan 0.000 0.556 93 S N 1.003 116.844 115.700 0.235 0.000 2.406 93 S HA -0.336 4.135 4.470 0.000 0.000 0.242 93 S C 1.838 176.559 174.600 0.201 0.000 1.079 93 S CA 1.940 60.279 58.200 0.233 0.000 1.133 93 S CB -1.152 62.136 63.200 0.147 0.000 1.005 93 S HN 0.747 nan 8.310 nan 0.000 0.443 94 Q N -0.026 119.858 119.800 0.140 0.000 2.096 94 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 94 Q C 1.933 177.985 176.000 0.087 0.000 0.982 94 Q CA 2.142 58.005 55.803 0.100 0.000 0.850 94 Q CB -0.818 27.968 28.738 0.079 0.000 0.901 94 Q HN 0.914 nan 8.270 nan 0.000 0.422 95 Y N -0.640 119.621 120.300 -0.065 0.000 2.089 95 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 95 Y C 2.047 177.871 175.900 -0.127 0.000 1.139 95 Y CA 1.911 59.900 58.100 -0.186 0.000 1.123 95 Y CB -0.805 37.418 38.460 -0.394 0.000 0.980 95 Y HN 0.090 nan 8.280 nan 0.000 0.493 96 W N 0.992 122.343 121.300 0.084 0.000 2.318 96 W HA -0.253 4.407 4.660 0.000 0.000 0.313 96 W C 2.706 179.167 176.519 -0.096 0.000 1.221 96 W CA 1.700 59.027 57.345 -0.030 0.000 1.266 96 W CB -0.444 29.074 29.460 0.097 0.000 1.150 96 W HN 0.018 nan 8.180 nan 0.000 0.496 97 K N 0.755 121.264 120.400 0.182 0.000 2.089 97 K HA -0.304 4.016 4.320 0.000 0.000 0.210 97 K C 1.877 178.485 176.600 0.015 0.000 1.048 97 K CA 2.199 58.538 56.287 0.086 0.000 0.926 97 K CB -0.314 32.229 32.500 0.072 0.000 0.714 97 K HN 0.144 nan 8.250 nan 0.000 0.448 98 E N -0.620 119.549 120.200 -0.052 0.000 2.158 98 E HA -0.100 4.250 4.350 0.000 0.000 0.191 98 E C 1.729 178.255 176.600 -0.124 0.000 0.982 98 E CA 0.703 57.049 56.400 -0.089 0.000 0.823 98 E CB 0.298 29.931 29.700 -0.112 0.000 0.766 98 E HN 0.144 nan 8.360 nan 0.000 0.468 99 V N 1.087 120.880 119.914 -0.203 0.000 2.270 99 V HA -0.250 3.870 4.120 0.000 0.000 0.245 99 V C 2.425 178.512 176.094 -0.012 0.000 1.043 99 V CA 1.723 63.930 62.300 -0.155 0.000 1.014 99 V CB -0.830 30.864 31.823 -0.215 0.000 0.645 99 V HN 0.411 nan 8.190 nan 0.000 0.447 100 A N -0.081 122.767 122.820 0.046 0.000 1.958 100 A HA -0.355 3.965 4.320 0.000 0.000 0.221 100 A C 2.299 179.897 177.584 0.023 0.000 1.178 100 A CA 2.532 54.599 52.037 0.049 0.000 0.642 100 A CB -0.548 18.488 19.000 0.060 0.000 0.816 100 A HN 0.727 nan 8.150 nan 0.000 0.453 101 E N -1.233 118.972 120.200 0.008 0.000 2.051 101 E HA -0.205 4.145 4.350 0.000 0.000 0.189 101 E C 2.051 178.656 176.600 0.008 0.000 0.979 101 E CA 0.899 57.303 56.400 0.006 0.000 0.803 101 E CB -0.246 29.454 29.700 -0.001 0.000 0.761 101 E HN 0.538 nan 8.360 nan 0.000 0.451 102 Q N 0.861 120.657 119.800 -0.006 0.000 2.112 102 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 102 Q C 2.260 178.269 176.000 0.015 0.000 0.987 102 Q CA 1.635 57.436 55.803 -0.003 0.000 0.858 102 Q CB -0.441 28.280 28.738 -0.028 0.000 0.905 102 Q HN 0.365 nan 8.270 nan 0.000 0.420 103 R N 0.252 120.762 120.500 0.018 0.000 2.082 103 R HA -0.154 4.186 4.340 0.000 0.000 0.234 103 R C 2.456 178.780 176.300 0.040 0.000 1.136 103 R CA 1.565 57.682 56.100 0.029 0.000 0.935 103 R CB -0.559 29.761 30.300 0.033 0.000 0.842 103 R HN 0.253 nan 8.270 nan 0.000 0.430 104 R N 1.649 122.172 120.500 0.039 0.000 2.143 104 R HA -0.276 4.064 4.340 0.000 0.000 0.239 104 R C 2.111 178.461 176.300 0.084 0.000 1.126 104 R CA 2.421 58.551 56.100 0.050 0.000 0.927 104 R CB -0.269 30.050 30.300 0.032 0.000 0.860 104 R HN -0.010 nan 8.270 nan 0.000 0.433 105 K N -0.219 120.228 120.400 0.079 0.000 2.034 105 K HA -0.174 4.146 4.320 0.000 0.000 0.214 105 K C 2.058 178.747 176.600 0.149 0.000 1.051 105 K CA 2.198 58.561 56.287 0.127 0.000 0.931 105 K CB -0.450 32.099 32.500 0.081 0.000 0.715 105 K HN 0.453 nan 8.250 nan 0.000 0.446 106 A N 0.350 123.215 122.820 0.074 0.000 1.933 106 A HA -0.131 4.189 4.320 0.000 0.000 0.218 106 A C 2.060 179.660 177.584 0.026 0.000 1.175 106 A CA 1.486 53.544 52.037 0.035 0.000 0.628 106 A CB -0.634 18.377 19.000 0.018 0.000 0.814 106 A HN 0.344 nan 8.150 nan 0.000 0.444 107 L N -0.994 120.262 121.223 0.055 0.000 2.012 107 L HA -0.196 4.144 4.340 0.000 0.000 0.210 107 L C 2.367 179.276 176.870 0.066 0.000 1.073 107 L CA 2.749 57.620 54.840 0.051 0.000 0.748 107 L CB -1.001 41.095 42.059 0.062 0.000 0.891 107 L HN 0.569 nan 8.230 nan 0.000 0.431 108 Y N 0.455 120.758 120.300 0.004 0.000 2.145 108 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 108 Y C 2.451 178.355 175.900 0.006 0.000 1.145 108 Y CA 2.059 60.163 58.100 0.006 0.000 1.148 108 Y CB -0.627 37.835 38.460 0.004 0.000 0.981 108 Y HN 0.384 nan 8.280 nan 0.000 0.507 109 E N 0.577 120.507 120.200 -0.450 0.000 2.265 109 E HA -0.122 4.228 4.350 0.000 0.000 0.196 109 E C 2.140 178.557 176.600 -0.304 0.000 0.996 109 E CA 1.168 57.252 56.400 -0.527 0.000 0.832 109 E CB -0.404 29.165 29.700 -0.219 0.000 0.756 109 E HN 0.611 nan 8.360 nan 0.000 0.491 110 A N 0.145 122.858 122.820 -0.177 0.000 1.840 110 A HA -0.099 4.221 4.320 0.000 0.000 0.214 110 A C 2.155 179.677 177.584 -0.103 0.000 1.198 110 A CA 1.134 53.106 52.037 -0.109 0.000 0.608 110 A CB -0.734 18.233 19.000 -0.055 0.000 0.839 110 A HN 0.287 nan 8.150 nan 0.000 0.443 111 L N -0.195 120.978 121.223 -0.082 0.000 2.043 111 L HA -0.269 4.071 4.340 0.000 0.000 0.212 111 L C 2.690 179.524 176.870 -0.059 0.000 1.075 111 L CA 2.080 56.899 54.840 -0.035 0.000 0.752 111 L CB -0.576 41.495 42.059 0.020 0.000 0.891 111 L HN 0.501 nan 8.230 nan 0.000 0.432 112 K N 0.575 120.872 120.400 -0.171 0.000 2.009 112 K HA -0.273 4.047 4.320 0.000 0.000 0.210 112 K C 2.020 178.559 176.600 -0.100 0.000 1.049 112 K CA 2.005 58.197 56.287 -0.158 0.000 0.929 112 K CB -0.098 32.197 32.500 -0.341 0.000 0.714 112 K HN 0.306 nan 8.250 nan 0.000 0.440 113 E N 0.278 120.404 120.200 -0.124 0.000 2.033 113 E HA -0.231 4.119 4.350 0.000 0.000 0.199 113 E C 1.803 178.364 176.600 -0.066 0.000 1.011 113 E CA 1.721 58.070 56.400 -0.086 0.000 0.815 113 E CB -0.037 29.610 29.700 -0.089 0.000 0.755 113 E HN 0.338 nan 8.360 nan 0.000 0.451 114 N N 0.894 119.555 118.700 -0.064 0.000 2.096 114 N HA -0.209 4.531 4.740 0.000 0.000 0.195 114 N C 1.570 177.075 175.510 -0.008 0.000 1.017 114 N CA 1.267 54.272 53.050 -0.075 0.000 0.870 114 N CB -0.356 38.115 38.487 -0.027 0.000 1.024 114 N HN 0.245 nan 8.380 nan 0.000 0.434 115 E N 0.854 121.094 120.200 0.066 0.000 2.077 115 E HA -0.168 4.182 4.350 0.000 0.000 0.193 115 E C 1.885 178.535 176.600 0.082 0.000 0.989 115 E CA 0.767 57.243 56.400 0.126 0.000 0.800 115 E CB -0.238 29.506 29.700 0.074 0.000 0.746 115 E HN 0.496 nan 8.360 nan 0.000 0.452 116 K N 0.870 121.283 120.400 0.021 0.000 2.032 116 K HA -0.118 4.202 4.320 0.000 0.000 0.209 116 K C 2.337 178.932 176.600 -0.008 0.000 1.048 116 K CA 1.027 57.317 56.287 0.005 0.000 0.927 116 K CB -0.190 32.300 32.500 -0.017 0.000 0.712 116 K HN 0.054 nan 8.250 nan 0.000 0.441 117 L N -0.091 121.098 121.223 -0.057 0.000 2.131 117 L HA -0.201 4.140 4.340 0.000 0.000 0.210 117 L C 2.245 179.051 176.870 -0.106 0.000 1.092 117 L CA 1.407 56.183 54.840 -0.106 0.000 0.759 117 L CB -0.527 41.427 42.059 -0.175 0.000 0.903 117 L HN 0.373 nan 8.230 nan 0.000 0.435 118 H N -0.459 118.605 119.070 -0.009 0.000 2.357 118 H HA -0.146 4.411 4.556 0.000 0.000 0.301 118 H C 2.302 177.627 175.328 -0.005 0.000 1.082 118 H CA 1.229 57.274 56.048 -0.006 0.000 1.342 118 H CB 0.217 29.976 29.762 -0.005 0.000 1.389 118 H HN 0.062 nan 8.280 nan 0.000 0.511 119 K N 0.744 121.216 120.400 0.120 0.000 2.009 119 K HA -0.167 4.153 4.320 0.000 0.000 0.210 119 K C 2.046 178.668 176.600 0.037 0.000 1.049 119 K CA 1.732 58.056 56.287 0.062 0.000 0.929 119 K CB -0.000 32.525 32.500 0.042 0.000 0.714 119 K HN 0.383 nan 8.250 nan 0.000 0.440 120 E N 0.101 120.313 120.200 0.020 0.000 2.038 120 E HA -0.201 4.149 4.350 0.000 0.000 0.195 120 E C 2.070 178.677 176.600 0.010 0.000 1.000 120 E CA 1.492 57.896 56.400 0.006 0.000 0.803 120 E CB -0.238 29.457 29.700 -0.009 0.000 0.750 120 E HN 0.243 nan 8.360 nan 0.000 0.448 121 I N 1.267 121.843 120.570 0.010 0.000 2.248 121 I HA -0.317 3.854 4.170 0.000 0.000 0.248 121 I C 2.643 178.778 176.117 0.030 0.000 1.107 121 I CA 1.182 62.492 61.300 0.016 0.000 1.373 121 I CB -0.278 37.733 38.000 0.018 0.000 1.055 121 I HN 0.219 nan 8.210 nan 0.000 0.418 122 E N 0.749 120.975 120.200 0.044 0.000 2.005 122 E HA -0.320 4.030 4.350 0.000 0.000 0.198 122 E C 2.236 178.849 176.600 0.021 0.000 1.010 122 E CA 1.618 58.040 56.400 0.035 0.000 0.825 122 E CB -0.235 29.488 29.700 0.038 0.000 0.769 122 E HN 0.350 nan 8.360 nan 0.000 0.456 123 Q N 1.055 120.866 119.800 0.018 0.000 2.047 123 Q HA -0.277 4.064 4.340 0.000 0.000 0.211 123 Q C 2.001 178.006 176.000 0.009 0.000 1.005 123 Q CA 2.443 58.253 55.803 0.012 0.000 0.866 123 Q CB -0.287 28.456 28.738 0.010 0.000 0.938 123 Q HN 0.258 nan 8.270 nan 0.000 0.414 124 K N 0.151 120.556 120.400 0.008 0.000 2.152 124 K HA -0.162 4.158 4.320 0.000 0.000 0.206 124 K C 1.883 178.487 176.600 0.006 0.000 1.048 124 K CA 1.359 57.649 56.287 0.005 0.000 0.933 124 K CB -0.121 32.380 32.500 0.002 0.000 0.721 124 K HN 0.274 nan 8.250 nan 0.000 0.447 125 D N 0.376 120.782 120.400 0.009 0.000 2.117 125 D HA -0.143 4.497 4.640 0.000 0.000 0.197 125 D C 2.134 178.438 176.300 0.007 0.000 0.987 125 D CA 1.542 55.548 54.000 0.009 0.000 0.829 125 D CB -0.171 40.637 40.800 0.014 0.000 0.961 125 D HN 0.172 nan 8.370 nan 0.000 0.460 126 S N 0.430 116.134 115.700 0.008 0.000 2.338 126 S HA -0.213 4.257 4.470 0.000 0.000 0.218 126 S C 1.979 176.582 174.600 0.004 0.000 1.032 126 S CA 1.726 59.930 58.200 0.006 0.000 0.999 126 S CB -0.330 62.873 63.200 0.006 0.000 0.905 126 S HN 0.311 nan 8.310 nan 0.000 0.439 127 E N 0.961 121.164 120.200 0.004 0.000 2.086 127 E HA -0.208 4.142 4.350 0.000 0.000 0.200 127 E C 2.045 178.646 176.600 0.003 0.000 1.012 127 E CA 1.862 58.263 56.400 0.003 0.000 0.812 127 E CB -0.559 29.142 29.700 0.003 0.000 0.743 127 E HN 0.725 nan 8.360 nan 0.000 0.453 128 I N 0.800 121.372 120.570 0.003 0.000 2.300 128 I HA -0.345 3.825 4.170 0.000 0.000 0.252 128 I C 2.483 178.601 176.117 0.003 0.000 1.119 128 I CA 1.192 62.493 61.300 0.003 0.000 1.384 128 I CB -0.353 37.649 38.000 0.003 0.000 1.062 128 I HN 0.313 nan 8.210 nan 0.000 0.426 129 A N 0.758 123.580 122.820 0.003 0.000 1.855 129 A HA -0.199 4.121 4.320 0.000 0.000 0.213 129 A C 2.409 179.994 177.584 0.002 0.000 1.195 129 A CA 1.414 53.453 52.037 0.002 0.000 0.610 129 A CB -0.642 18.359 19.000 0.003 0.000 0.837 129 A HN 0.378 nan 8.150 nan 0.000 0.444 130 R N -0.005 120.496 120.500 0.002 0.000 2.134 130 R HA -0.198 4.142 4.340 0.000 0.000 0.248 130 R C 1.869 178.170 176.300 0.001 0.000 1.143 130 R CA 2.220 58.321 56.100 0.002 0.000 0.957 130 R CB -0.600 29.701 30.300 0.002 0.000 0.867 130 R HN 0.491 nan 8.270 nan 0.000 0.441 131 L N -0.065 121.159 121.223 0.002 0.000 2.044 131 L HA -0.068 4.272 4.340 0.000 0.000 0.205 131 L C 2.910 179.781 176.870 0.002 0.000 1.075 131 L CA 1.366 56.207 54.840 0.002 0.000 0.747 131 L CB -0.447 41.614 42.059 0.002 0.000 0.903 131 L HN 0.216 nan 8.230 nan 0.000 0.435 132 R N 0.073 120.574 120.500 0.002 0.000 2.120 132 R HA -0.188 4.152 4.340 0.000 0.000 0.234 132 R C 2.208 178.509 176.300 0.001 0.000 1.123 132 R CA 1.277 57.378 56.100 0.001 0.000 0.975 132 R CB -0.130 30.171 30.300 0.001 0.000 0.866 132 R HN 0.263 nan 8.270 nan 0.000 0.446 133 K N 1.269 121.669 120.400 0.000 0.000 1.968 133 K HA -0.153 4.167 4.320 0.000 0.000 0.215 133 K C 1.648 178.248 176.600 -0.000 0.000 1.040 133 K CA 1.576 57.863 56.287 -0.000 0.000 0.959 133 K CB -0.032 32.468 32.500 -0.001 0.000 0.740 133 K HN 0.022 nan 8.250 nan 0.000 0.443 134 E N 0.042 120.242 120.200 0.000 0.000 2.355 134 E HA -0.278 4.072 4.350 0.000 0.000 0.209 134 E C 1.437 178.038 176.600 0.002 0.000 1.050 134 E CA 1.662 58.063 56.400 0.001 0.000 0.843 134 E CB -0.243 29.459 29.700 0.002 0.000 0.742 134 E HN 0.436 nan 8.360 nan 0.000 0.489 135 N N -0.418 118.284 118.700 0.002 0.000 2.368 135 N HA -0.028 4.712 4.740 0.000 0.000 0.178 135 N C 1.683 177.196 175.510 0.004 0.000 1.076 135 N CA -0.078 52.974 53.050 0.004 0.000 0.889 135 N CB 0.206 38.696 38.487 0.004 0.000 1.040 135 N HN -0.002 nan 8.380 nan 0.000 0.463 136 K N 1.697 122.098 120.400 0.002 0.000 2.063 136 K HA -0.163 4.157 4.320 0.000 0.000 0.208 136 K C 0.750 177.351 176.600 0.002 0.000 1.048 136 K CA 1.495 57.783 56.287 0.001 0.000 0.928 136 K CB 0.117 32.617 32.500 -0.001 0.000 0.713 136 K HN 0.157 nan 8.250 nan 0.000 0.442 137 D N 1.120 121.520 120.400 0.000 0.000 2.137 137 D HA -0.123 4.517 4.640 0.000 0.000 0.202 137 D C 2.178 178.482 176.300 0.007 0.000 0.970 137 D CA 0.729 54.728 54.000 -0.001 0.000 0.837 137 D CB -0.198 40.598 40.800 -0.006 0.000 0.981 137 D HN 0.213 nan 8.370 nan 0.000 0.475 138 L N 1.208 122.436 121.223 0.009 0.000 2.030 138 L HA -0.291 4.049 4.340 0.000 0.000 0.222 138 L C 2.657 179.540 176.870 0.021 0.000 1.082 138 L CA 1.832 56.680 54.840 0.014 0.000 0.785 138 L CB -0.796 41.270 42.059 0.012 0.000 0.895 138 L HN 0.026 nan 8.230 nan 0.000 0.439 139 A N -0.895 121.936 122.820 0.019 0.000 1.969 139 A HA -0.209 4.111 4.320 0.000 0.000 0.218 139 A C 2.254 179.859 177.584 0.035 0.000 1.169 139 A CA 1.641 53.693 52.037 0.024 0.000 0.635 139 A CB -0.389 18.621 19.000 0.018 0.000 0.810 139 A HN 0.489 nan 8.150 nan 0.000 0.445 140 E N -0.423 119.797 120.200 0.032 0.000 2.112 140 E HA -0.065 4.285 4.350 0.000 0.000 0.190 140 E C 1.910 178.556 176.600 0.077 0.000 0.979 140 E CA 0.892 57.318 56.400 0.044 0.000 0.814 140 E CB -0.036 29.676 29.700 0.020 0.000 0.762 140 E HN 0.312 nan 8.360 nan 0.000 0.460 141 V N 1.392 121.340 119.914 0.056 0.000 2.231 141 V HA -0.347 3.773 4.120 0.000 0.000 0.248 141 V C 2.414 178.578 176.094 0.117 0.000 1.054 141 V CA 2.116 64.463 62.300 0.078 0.000 1.015 141 V CB -0.858 30.990 31.823 0.043 0.000 0.638 141 V HN 0.427 nan 8.190 nan 0.000 0.444 142 A N -0.397 122.470 122.820 0.077 0.000 1.865 142 A HA -0.337 3.983 4.320 0.000 0.000 0.217 142 A C 2.263 179.896 177.584 0.083 0.000 1.191 142 A CA 2.327 54.405 52.037 0.068 0.000 0.623 142 A CB -0.761 18.266 19.000 0.045 0.000 0.826 142 A HN 0.695 nan 8.150 nan 0.000 0.444 143 E N -1.209 119.040 120.200 0.083 0.000 2.114 143 E HA -0.330 4.020 4.350 0.000 0.000 0.199 143 E C 2.010 178.684 176.600 0.124 0.000 1.008 143 E CA 1.700 58.150 56.400 0.085 0.000 0.810 143 E CB -0.377 29.368 29.700 0.074 0.000 0.739 143 E HN 0.797 nan 8.360 nan 0.000 0.456 144 H N -0.258 118.856 119.070 0.072 0.000 2.357 144 H HA -0.072 4.485 4.556 0.001 0.000 0.301 144 H C 2.222 177.636 175.328 0.143 0.000 1.082 144 H CA 1.560 57.683 56.048 0.125 0.000 1.342 144 H CB 0.097 29.916 29.762 0.094 0.000 1.389 144 H HN 0.143 nan 8.280 nan 0.000 0.511 145 V N 1.587 121.589 119.914 0.146 0.000 2.380 145 V HA -0.298 3.823 4.120 0.000 0.000 0.251 145 V C 2.505 178.598 176.094 -0.001 0.000 1.063 145 V CA 1.951 64.288 62.300 0.061 0.000 1.055 145 V CB -0.423 31.436 31.823 0.059 0.000 0.657 145 V HN 0.526 nan 8.190 nan 0.000 0.455 146 Q N -1.193 118.622 119.800 0.025 0.000 2.079 146 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 146 Q C 1.356 177.356 176.000 -0.001 0.000 0.974 146 Q CA 1.337 57.148 55.803 0.014 0.000 0.840 146 Q CB -0.260 28.498 28.738 0.035 0.000 0.898 146 Q HN 0.762 nan 8.270 nan 0.000 0.430 150 E N 0.347 120.446 120.200 -0.169 0.000 2.046 150 E HA -0.068 4.283 4.350 0.000 0.000 0.190 150 E C 1.851 178.351 176.600 -0.166 0.000 0.982 150 E CA 1.389 57.712 56.400 -0.130 0.000 0.800 150 E CB -0.157 29.494 29.700 -0.083 0.000 0.756 150 E HN 0.315 nan 8.360 nan 0.000 0.449 151 V N 2.151 121.884 119.914 -0.301 0.000 2.231 151 V HA -0.336 3.784 4.120 0.000 0.000 0.250 151 V C 2.354 178.353 176.094 -0.160 0.000 1.058 151 V CA 1.985 64.126 62.300 -0.263 0.000 1.022 151 V CB -0.512 31.056 31.823 -0.425 0.000 0.640 151 V HN 0.276 nan 8.190 nan 0.000 0.445 152 I N -0.376 120.098 120.570 -0.160 0.000 2.113 152 I HA -0.338 3.832 4.170 0.000 0.000 0.242 152 I C 2.571 178.645 176.117 -0.072 0.000 1.064 152 I CA 2.115 63.355 61.300 -0.100 0.000 1.320 152 I CB -0.584 37.362 38.000 -0.090 0.000 1.028 152 I HN 0.382 nan 8.210 nan 0.000 0.406 153 E N 1.345 121.501 120.200 -0.072 0.000 2.136 153 E HA -0.298 4.052 4.350 0.000 0.000 0.208 153 E C 2.200 178.775 176.600 -0.042 0.000 1.035 153 E CA 1.867 58.237 56.400 -0.050 0.000 0.838 153 E CB -0.201 29.470 29.700 -0.048 0.000 0.748 153 E HN 0.268 nan 8.360 nan 0.000 0.459 154 R N -0.666 119.805 120.500 -0.048 0.000 2.148 154 R HA 0.009 4.349 4.340 0.000 0.000 0.227 154 R C 2.157 178.440 176.300 -0.029 0.000 1.103 154 R CA 1.096 57.176 56.100 -0.034 0.000 0.983 154 R CB -0.194 30.086 30.300 -0.034 0.000 0.874 154 R HN 0.284 nan 8.270 nan 0.000 0.451 155 L N 0.597 121.799 121.223 -0.035 0.000 2.622 155 L HA 0.044 4.385 4.340 0.000 0.000 0.233 155 L C 0.275 177.132 176.870 -0.022 0.000 1.156 155 L CA -0.139 54.685 54.840 -0.027 0.000 0.866 155 L CB -0.578 41.464 42.059 -0.029 0.000 0.980 155 L HN 0.088 nan 8.230 nan 0.000 0.448 156 S N 0.000 115.686 115.700 -0.024 0.000 2.498 156 S HA 0.000 4.470 4.470 0.000 0.000 0.327 156 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 156 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517