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 3eab_1_B DATA FIRST_RESID 109 DATA SEQUENCE GSMEAERVRV FHKQAFEYIS IALRIDEDEK AGQKEQAVEW YKKGIEELEK DATA SEQUENCE GIAVIVTGQG EQCERARRLQ AKMMTNLVMA KDRLQLLE 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 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G C 0.000 174.903 174.900 0.006 0.000 0.946 109 G CA 0.000 45.105 45.100 0.008 0.000 0.502 110 S N -0.345 115.356 115.700 0.002 0.000 2.527 110 S HA 0.113 4.583 4.470 -0.000 0.000 0.222 110 S C 2.281 176.880 174.600 -0.002 0.000 0.985 110 S CA 1.476 59.676 58.200 -0.001 0.000 0.921 110 S CB -0.330 62.867 63.200 -0.005 0.000 0.772 110 S HN 0.364 nan 8.310 nan 0.000 0.529 111 M N 0.950 120.550 119.600 0.001 0.000 2.200 111 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 111 M C 1.729 178.032 176.300 0.006 0.000 1.066 111 M CA 1.424 56.724 55.300 -0.001 0.000 1.127 111 M CB -0.032 32.570 32.600 0.003 0.000 1.379 111 M HN 0.263 nan 8.290 nan 0.000 0.420 112 E N -0.373 119.836 120.200 0.016 0.000 2.107 112 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 112 E C 1.944 178.565 176.600 0.036 0.000 0.982 112 E CA 1.090 57.510 56.400 0.033 0.000 0.809 112 E CB -0.189 29.533 29.700 0.036 0.000 0.756 112 E HN 0.572 nan 8.360 nan 0.000 0.459 113 A N 1.379 124.211 122.820 0.020 0.000 1.929 113 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 113 A C 2.070 179.658 177.584 0.007 0.000 1.176 113 A CA 1.393 53.440 52.037 0.017 0.000 0.628 113 A CB -0.312 18.690 19.000 0.003 0.000 0.816 113 A HN 0.098 nan 8.150 nan 0.000 0.444 114 E N 0.476 120.671 120.200 -0.008 0.000 2.086 114 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 114 E C 2.179 178.748 176.600 -0.050 0.000 1.012 114 E CA 1.713 58.096 56.400 -0.028 0.000 0.812 114 E CB -0.264 29.415 29.700 -0.034 0.000 0.743 114 E HN 0.558 nan 8.360 nan 0.000 0.453 115 R N -0.452 120.024 120.500 -0.039 0.000 2.075 115 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 115 R C 2.443 178.715 176.300 -0.047 0.000 1.126 115 R CA 1.318 57.352 56.100 -0.111 0.000 0.963 115 R CB -0.513 29.793 30.300 0.010 0.000 0.858 115 R HN 0.157 nan 8.270 nan 0.000 0.435 116 V N 1.200 121.188 119.914 0.123 0.000 2.324 116 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 116 V C 2.380 178.575 176.094 0.168 0.000 1.060 116 V CA 1.878 64.308 62.300 0.217 0.000 1.042 116 V CB -0.513 31.393 31.823 0.137 0.000 0.650 116 V HN 0.343 nan 8.190 nan 0.000 0.450 117 R N -0.053 120.485 120.500 0.064 0.000 2.090 117 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 117 R C 2.381 178.720 176.300 0.065 0.000 1.110 117 R CA 1.451 57.593 56.100 0.071 0.000 0.973 117 R CB -0.639 29.663 30.300 0.004 0.000 0.869 117 R HN 0.617 nan 8.270 nan 0.000 0.440 118 V N -0.882 118.990 119.914 -0.070 0.000 2.324 118 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 118 V C 1.862 177.885 176.094 -0.118 0.000 1.060 118 V CA 1.762 63.967 62.300 -0.159 0.000 1.042 118 V CB -0.799 30.830 31.823 -0.324 0.000 0.650 118 V HN 0.040 nan 8.190 nan 0.000 0.450 119 F N 1.409 121.396 119.950 0.061 0.000 2.234 119 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 119 F C 2.467 178.296 175.800 0.049 0.000 1.087 119 F CA 1.664 59.699 58.000 0.057 0.000 1.340 119 F CB -1.176 37.865 39.000 0.070 0.000 1.031 119 F HN 0.462 nan 8.300 nan 0.000 0.500 120 H N 0.597 119.778 119.070 0.184 0.000 2.389 120 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 120 H C 2.276 177.668 175.328 0.107 0.000 1.081 120 H CA 2.119 58.244 56.048 0.130 0.000 1.345 120 H CB -0.154 29.647 29.762 0.066 0.000 1.393 120 H HN 0.216 nan 8.280 nan 0.000 0.520 121 K N -0.285 120.054 120.400 -0.102 0.000 2.097 121 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 121 K C 1.976 178.481 176.600 -0.157 0.000 1.050 121 K CA 1.325 57.544 56.287 -0.113 0.000 0.938 121 K CB 0.115 32.618 32.500 0.005 0.000 0.718 121 K HN 0.244 nan 8.250 nan 0.000 0.442 122 Q N 0.645 120.358 119.800 -0.146 0.000 2.050 122 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 122 Q C 2.219 178.006 176.000 -0.354 0.000 0.980 122 Q CA 1.834 57.456 55.803 -0.302 0.000 0.840 122 Q CB -0.721 27.965 28.738 -0.087 0.000 0.898 122 Q HN 0.467 nan 8.270 nan 0.000 0.424 123 A N 0.388 123.160 122.820 -0.080 0.000 1.865 123 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 123 A C 2.045 179.622 177.584 -0.012 0.000 1.191 123 A CA 1.636 53.694 52.037 0.035 0.000 0.623 123 A CB -1.034 18.017 19.000 0.084 0.000 0.826 123 A HN 0.358 nan 8.150 nan 0.000 0.444 124 F N 0.754 120.524 119.950 -0.299 0.000 2.095 124 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 124 F C 2.259 177.958 175.800 -0.168 0.000 1.104 124 F CA 2.282 60.134 58.000 -0.247 0.000 1.232 124 F CB -0.368 38.396 39.000 -0.394 0.000 0.987 124 F HN 0.301 nan 8.300 nan 0.000 0.475 125 E N 0.134 120.208 120.200 -0.211 0.000 2.035 125 E HA -0.277 4.073 4.350 -0.000 0.000 0.204 125 E C 2.226 178.696 176.600 -0.217 0.000 1.025 125 E CA 2.274 58.500 56.400 -0.291 0.000 0.835 125 E CB -1.037 28.449 29.700 -0.356 0.000 0.764 125 E HN 0.504 nan 8.360 nan 0.000 0.457 126 Y N -0.077 120.196 120.300 -0.044 0.000 2.163 126 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 126 Y C 2.354 178.228 175.900 -0.044 0.000 1.136 126 Y CA 0.642 58.782 58.100 0.068 0.000 1.147 126 Y CB -0.532 38.053 38.460 0.208 0.000 0.987 126 Y HN 0.122 nan 8.280 nan 0.000 0.509 127 I N -1.200 119.418 120.570 0.080 0.000 2.830 127 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 127 I C 2.120 178.124 176.117 -0.188 0.000 1.230 127 I CA 0.979 62.270 61.300 -0.015 0.000 1.480 127 I CB -1.192 36.850 38.000 0.071 0.000 1.095 127 I HN 0.115 nan 8.210 nan 0.000 0.455 128 S N 0.665 116.169 115.700 -0.326 0.000 2.377 128 S HA 0.031 4.501 4.470 -0.000 0.000 0.223 128 S C 2.019 176.412 174.600 -0.344 0.000 1.030 128 S CA 0.495 58.436 58.200 -0.432 0.000 0.970 128 S CB 0.188 62.955 63.200 -0.722 0.000 0.830 128 S HN 0.208 nan 8.310 nan 0.000 0.473 129 I N 2.280 122.626 120.570 -0.373 0.000 2.163 129 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 129 I C 2.721 178.587 176.117 -0.419 0.000 1.085 129 I CA 1.350 62.368 61.300 -0.470 0.000 1.347 129 I CB -1.784 35.729 38.000 -0.811 0.000 1.044 129 I HN 0.211 nan 8.210 nan 0.000 0.408 130 A N 1.081 123.675 122.820 -0.377 0.000 1.883 130 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 130 A C 2.428 179.746 177.584 -0.443 0.000 1.186 130 A CA 1.572 53.318 52.037 -0.485 0.000 0.624 130 A CB -0.998 17.415 19.000 -0.979 0.000 0.822 130 A HN 0.414 nan 8.150 nan 0.000 0.444 131 L N -1.467 119.556 121.223 -0.332 0.000 2.131 131 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 131 L C 2.775 179.585 176.870 -0.100 0.000 1.092 131 L CA 1.674 56.441 54.840 -0.121 0.000 0.759 131 L CB -0.362 41.659 42.059 -0.063 0.000 0.903 131 L HN 0.441 nan 8.230 nan 0.000 0.435 132 R N 0.770 121.176 120.500 -0.156 0.000 2.062 132 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 132 R C 2.179 178.419 176.300 -0.101 0.000 1.136 132 R CA 1.571 57.593 56.100 -0.129 0.000 0.948 132 R CB -0.373 29.824 30.300 -0.172 0.000 0.845 132 R HN 0.191 nan 8.270 nan 0.000 0.430 133 I N 0.854 121.348 120.570 -0.126 0.000 2.127 133 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 133 I C 2.186 178.293 176.117 -0.016 0.000 1.075 133 I CA 1.695 62.955 61.300 -0.066 0.000 1.334 133 I CB -0.650 37.323 38.000 -0.045 0.000 1.040 133 I HN 0.348 nan 8.210 nan 0.000 0.405 134 D N 1.166 121.562 120.400 -0.006 0.000 2.154 134 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 134 D C 2.020 178.346 176.300 0.043 0.000 1.003 134 D CA 1.836 55.876 54.000 0.066 0.000 0.849 134 D CB -0.090 40.800 40.800 0.149 0.000 0.942 134 D HN 0.385 nan 8.370 nan 0.000 0.446 135 E N -0.613 119.597 120.200 0.017 0.000 2.347 135 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 135 E C 1.403 178.007 176.600 0.007 0.000 1.008 135 E CA 0.618 57.027 56.400 0.015 0.000 0.852 135 E CB 0.230 29.930 29.700 0.001 0.000 0.783 135 E HN 0.330 nan 8.360 nan 0.000 0.505 136 D N 0.126 120.525 120.400 -0.001 0.000 2.259 136 D HA -0.019 4.621 4.640 -0.000 0.000 0.216 136 D C 0.538 176.842 176.300 0.007 0.000 0.961 136 D CA 0.489 54.487 54.000 -0.003 0.000 0.878 136 D CB 0.184 40.975 40.800 -0.015 0.000 1.009 136 D HN 0.016 nan 8.370 nan 0.000 0.490 137 E N 1.567 121.776 120.200 0.015 0.000 2.408 137 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 137 E C 1.109 177.722 176.600 0.021 0.000 1.110 137 E CA -0.089 56.323 56.400 0.021 0.000 0.929 137 E CB 1.053 30.772 29.700 0.032 0.000 0.971 137 E HN -0.137 nan 8.360 nan 0.000 0.438 138 K N 0.839 121.250 120.400 0.019 0.000 1.986 138 K HA 0.081 4.401 4.320 -0.000 0.000 0.216 138 K C -0.051 176.561 176.600 0.019 0.000 1.012 138 K CA 0.707 57.004 56.287 0.016 0.000 1.025 138 K CB -0.418 32.090 32.500 0.014 0.000 0.975 138 K HN 0.528 nan 8.250 nan 0.000 0.453 139 A N -1.619 121.212 122.820 0.018 0.000 2.385 139 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 139 A C 0.287 177.883 177.584 0.019 0.000 1.094 139 A CA 0.253 52.303 52.037 0.021 0.000 0.729 139 A CB 1.298 20.309 19.000 0.018 0.000 1.194 139 A HN 0.548 nan 8.150 nan 0.000 0.442 140 G N 1.587 110.401 108.800 0.023 0.000 2.797 140 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.195 140 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.195 140 G C 0.582 175.495 174.900 0.023 0.000 1.026 140 G CA 0.344 45.456 45.100 0.020 0.000 0.759 140 G HN 1.081 nan 8.290 nan 0.000 0.475 141 Q N 1.488 121.303 119.800 0.025 0.000 2.222 141 Q HA 0.384 4.724 4.340 -0.000 0.000 0.206 141 Q C 1.227 177.250 176.000 0.039 0.000 0.877 141 Q CA 0.026 55.845 55.803 0.028 0.000 0.958 141 Q CB -0.031 28.720 28.738 0.023 0.000 1.075 141 Q HN 0.525 nan 8.270 nan 0.000 0.483 142 K N 1.593 122.021 120.400 0.046 0.000 2.574 142 K HA -0.119 4.201 4.320 -0.000 0.000 0.193 142 K C 1.531 178.181 176.600 0.083 0.000 1.035 142 K CA 0.897 57.224 56.287 0.067 0.000 0.982 142 K CB 0.244 32.790 32.500 0.076 0.000 0.795 142 K HN 0.362 nan 8.250 nan 0.000 0.491 143 E N 1.274 121.511 120.200 0.062 0.000 2.338 143 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 143 E C 1.131 177.772 176.600 0.067 0.000 1.007 143 E CA 1.156 57.592 56.400 0.059 0.000 0.849 143 E CB -0.141 29.579 29.700 0.034 0.000 0.774 143 E HN 0.455 nan 8.360 nan 0.000 0.506 144 Q N 0.453 120.299 119.800 0.076 0.000 2.291 144 Q HA 0.050 4.390 4.340 -0.000 0.000 0.205 144 Q C 2.127 178.232 176.000 0.176 0.000 0.970 144 Q CA 1.253 57.117 55.803 0.102 0.000 0.876 144 Q CB -0.134 28.665 28.738 0.102 0.000 0.935 144 Q HN 0.436 nan 8.270 nan 0.000 0.455 145 A N 0.737 123.652 122.820 0.158 0.000 1.929 145 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 145 A C 2.338 180.033 177.584 0.186 0.000 1.176 145 A CA 0.725 52.858 52.037 0.160 0.000 0.628 145 A CB -0.577 18.480 19.000 0.093 0.000 0.816 145 A HN 0.172 nan 8.150 nan 0.000 0.444 146 V N 0.863 120.894 119.914 0.195 0.000 2.226 146 V HA -0.432 3.688 4.120 -0.000 0.000 0.254 146 V C 2.632 178.765 176.094 0.066 0.000 1.065 146 V CA 2.760 65.167 62.300 0.178 0.000 1.039 146 V CB -0.968 30.899 31.823 0.074 0.000 0.653 146 V HN 0.901 nan 8.190 nan 0.000 0.450 147 E N -1.287 118.848 120.200 -0.108 0.000 2.219 147 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 147 E C 1.953 178.303 176.600 -0.415 0.000 0.998 147 E CA 2.150 58.357 56.400 -0.323 0.000 0.818 147 E CB -0.323 29.065 29.700 -0.521 0.000 0.741 147 E HN 0.777 nan 8.360 nan 0.000 0.477 148 W N -0.853 120.390 121.300 -0.095 0.000 2.494 148 W HA 0.041 4.700 4.660 -0.000 0.000 0.286 148 W C 1.888 178.352 176.519 -0.092 0.000 1.218 148 W CA 0.071 57.324 57.345 -0.154 0.000 1.313 148 W CB -0.308 29.035 29.460 -0.195 0.000 1.105 148 W HN 0.075 nan 8.180 nan 0.000 0.561 149 Y N 1.118 121.520 120.300 0.171 0.000 2.165 149 Y HA -0.262 4.287 4.550 -0.000 0.000 0.286 149 Y C 2.344 178.271 175.900 0.044 0.000 1.155 149 Y CA 1.542 59.701 58.100 0.099 0.000 1.164 149 Y CB -0.975 37.524 38.460 0.065 0.000 0.978 149 Y HN -0.116 nan 8.280 nan 0.000 0.513 150 K N 0.266 120.752 120.400 0.144 0.000 2.009 150 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 150 K C 2.032 178.631 176.600 -0.002 0.000 1.049 150 K CA 1.906 58.212 56.287 0.032 0.000 0.929 150 K CB -0.172 32.298 32.500 -0.050 0.000 0.714 150 K HN 0.233 nan 8.250 nan 0.000 0.440 151 K N -0.526 119.814 120.400 -0.099 0.000 2.147 151 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 151 K C 2.119 178.785 176.600 0.110 0.000 1.049 151 K CA 1.247 57.432 56.287 -0.169 0.000 0.936 151 K CB -0.167 31.944 32.500 -0.649 0.000 0.722 151 K HN 0.283 nan 8.250 nan 0.000 0.446 152 G N 1.470 110.401 108.800 0.217 0.000 2.402 152 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 152 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 152 G C 1.410 176.434 174.900 0.207 0.000 1.162 152 G CA 0.378 45.665 45.100 0.312 0.000 0.777 152 G HN 0.058 nan 8.290 nan 0.000 0.539 153 I N 0.967 121.630 120.570 0.154 0.000 2.394 153 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 153 I C 2.458 178.613 176.117 0.064 0.000 1.136 153 I CA 0.976 62.337 61.300 0.101 0.000 1.425 153 I CB -0.871 37.175 38.000 0.076 0.000 1.079 153 I HN 0.342 nan 8.210 nan 0.000 0.425 154 E N 0.637 120.873 120.200 0.060 0.000 2.058 154 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 154 E C 1.992 178.604 176.600 0.021 0.000 0.997 154 E CA 1.204 57.620 56.400 0.027 0.000 0.801 154 E CB 0.237 29.951 29.700 0.022 0.000 0.746 154 E HN 0.349 nan 8.360 nan 0.000 0.450 155 E N 0.426 120.686 120.200 0.101 0.000 2.072 155 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 155 E C 2.346 178.973 176.600 0.045 0.000 0.985 155 E CA 0.572 57.040 56.400 0.114 0.000 0.801 155 E CB -0.238 29.614 29.700 0.255 0.000 0.750 155 E HN 0.363 nan 8.360 nan 0.000 0.452 156 L N 0.820 122.090 121.223 0.077 0.000 2.013 156 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 156 L C 2.440 179.302 176.870 -0.015 0.000 1.073 156 L CA 1.492 56.370 54.840 0.063 0.000 0.753 156 L CB -0.476 41.634 42.059 0.085 0.000 0.890 156 L HN 0.111 nan 8.230 nan 0.000 0.432 157 E N 0.061 120.236 120.200 -0.043 0.000 2.077 157 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 157 E C 2.228 178.725 176.600 -0.171 0.000 0.989 157 E CA 1.150 57.505 56.400 -0.075 0.000 0.800 157 E CB 0.058 29.723 29.700 -0.058 0.000 0.746 157 E HN 0.401 nan 8.360 nan 0.000 0.452 158 K N -0.306 119.899 120.400 -0.324 0.000 2.097 158 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 158 K C 2.196 178.364 176.600 -0.720 0.000 1.050 158 K CA 1.046 56.943 56.287 -0.650 0.000 0.938 158 K CB -0.123 31.716 32.500 -1.102 0.000 0.718 158 K HN 0.147 nan 8.250 nan 0.000 0.442 159 G N 1.577 110.105 108.800 -0.453 0.000 2.403 159 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 159 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 159 G C 1.483 176.397 174.900 0.024 0.000 1.154 159 G CA 0.343 45.438 45.100 -0.008 0.000 0.784 159 G HN 0.127 nan 8.290 nan 0.000 0.538 160 I N 1.275 121.835 120.570 -0.016 0.000 2.567 160 I HA -0.123 4.047 4.170 -0.000 0.000 0.257 160 I C 2.962 179.072 176.117 -0.011 0.000 1.184 160 I CA 0.888 62.188 61.300 0.000 0.000 1.451 160 I CB 0.033 38.032 38.000 -0.002 0.000 1.089 160 I HN 0.254 nan 8.210 nan 0.000 0.441 161 A N 0.107 122.900 122.820 -0.045 0.000 2.095 161 A HA 0.159 4.478 4.320 -0.000 0.000 0.212 161 A C 1.179 178.763 177.584 -0.001 0.000 1.162 161 A CA -0.059 51.958 52.037 -0.033 0.000 0.753 161 A CB -0.235 18.726 19.000 -0.065 0.000 0.840 161 A HN 0.090 nan 8.150 nan 0.000 0.468 162 V N 1.407 121.334 119.914 0.022 0.000 2.681 162 V HA -0.077 4.043 4.120 -0.000 0.000 0.306 162 V C 0.133 176.260 176.094 0.054 0.000 1.077 162 V CA 0.929 63.275 62.300 0.077 0.000 1.224 162 V CB -0.010 31.905 31.823 0.154 0.000 0.879 162 V HN 0.388 nan 8.190 nan 0.000 0.494 163 I N 5.476 126.075 120.570 0.048 0.000 2.307 163 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 163 I C -0.243 175.895 176.117 0.035 0.000 1.021 163 I CA -0.319 61.001 61.300 0.034 0.000 1.224 163 I CB 1.475 39.491 38.000 0.027 0.000 1.376 163 I HN 0.320 nan 8.210 nan 0.000 0.470 164 V N 5.524 125.456 119.914 0.031 0.000 2.348 164 V HA 0.256 4.376 4.120 -0.000 0.000 0.270 164 V C 0.332 176.437 176.094 0.019 0.000 1.037 164 V CA -0.331 61.985 62.300 0.027 0.000 0.872 164 V CB 0.971 32.810 31.823 0.026 0.000 1.002 164 V HN 0.656 nan 8.190 nan 0.000 0.464 165 T N 4.461 119.025 114.554 0.017 0.000 2.756 165 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 165 T C 0.382 175.088 174.700 0.009 0.000 0.985 165 T CA 0.228 62.336 62.100 0.012 0.000 0.955 165 T CB 1.153 70.029 68.868 0.013 0.000 0.930 165 T HN 1.199 nan 8.240 nan 0.000 0.451 166 G N 2.241 111.046 108.800 0.007 0.000 2.320 166 G HA2 0.309 4.269 3.960 -0.000 0.000 0.297 166 G HA3 0.309 4.269 3.960 -0.000 0.000 0.297 166 G C -0.380 174.522 174.900 0.003 0.000 1.344 166 G CA -0.455 44.648 45.100 0.005 0.000 0.851 166 G HN 0.450 nan 8.290 nan 0.000 0.567 167 Q N -0.619 119.182 119.800 0.002 0.000 2.391 167 Q HA 0.356 4.696 4.340 -0.000 0.000 0.243 167 Q C 1.505 177.505 176.000 -0.000 0.000 0.874 167 Q CA 1.349 57.153 55.803 0.001 0.000 0.950 167 Q CB 0.115 28.853 28.738 0.001 0.000 1.103 167 Q HN 1.173 nan 8.270 nan 0.000 0.544 168 G N 0.435 109.234 108.800 -0.001 0.000 2.732 168 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.244 168 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.244 168 G C 0.369 175.266 174.900 -0.004 0.000 1.226 168 G CA 0.213 45.312 45.100 -0.003 0.000 0.860 168 G HN 0.354 nan 8.290 nan 0.000 0.583 169 E N -0.406 119.791 120.200 -0.005 0.000 2.058 169 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 169 E C 2.514 179.109 176.600 -0.009 0.000 0.997 169 E CA 1.598 57.994 56.400 -0.007 0.000 0.801 169 E CB -0.121 29.574 29.700 -0.008 0.000 0.746 169 E HN 0.433 nan 8.360 nan 0.000 0.450 170 Q N -0.042 119.752 119.800 -0.010 0.000 2.112 170 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 170 Q C 2.529 178.524 176.000 -0.009 0.000 0.987 170 Q CA 1.581 57.377 55.803 -0.012 0.000 0.858 170 Q CB -1.148 27.583 28.738 -0.012 0.000 0.905 170 Q HN 0.420 nan 8.270 nan 0.000 0.420 171 C N 0.671 119.968 119.300 -0.005 0.000 2.413 171 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 171 C C 2.569 177.558 174.990 -0.001 0.000 1.236 171 C CA 0.752 59.769 59.018 -0.001 0.000 1.735 171 C CB -0.825 26.915 27.740 0.001 0.000 2.031 171 C HN 0.585 nan 8.230 nan 0.000 0.474 172 E N 0.008 120.206 120.200 -0.003 0.000 2.118 172 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 172 E C 2.432 179.028 176.600 -0.006 0.000 0.992 172 E CA 1.116 57.514 56.400 -0.003 0.000 0.804 172 E CB -0.075 29.622 29.700 -0.004 0.000 0.741 172 E HN 0.579 nan 8.360 nan 0.000 0.458 173 R N 0.057 120.551 120.500 -0.010 0.000 2.062 173 R HA -0.015 4.324 4.340 -0.000 0.000 0.229 173 R C 2.422 178.711 176.300 -0.018 0.000 1.128 173 R CA 0.908 56.998 56.100 -0.017 0.000 0.960 173 R CB -0.285 30.001 30.300 -0.023 0.000 0.855 173 R HN 0.091 nan 8.270 nan 0.000 0.432 174 A N 1.674 124.486 122.820 -0.014 0.000 1.917 174 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 174 A C 2.107 179.693 177.584 0.003 0.000 1.182 174 A CA 1.551 53.583 52.037 -0.008 0.000 0.633 174 A CB -0.466 18.534 19.000 -0.000 0.000 0.819 174 A HN 0.255 nan 8.150 nan 0.000 0.448 175 R N -1.391 119.112 120.500 0.005 0.000 2.092 175 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 175 R C 2.458 178.762 176.300 0.007 0.000 1.119 175 R CA 1.420 57.526 56.100 0.010 0.000 0.970 175 R CB -0.270 30.035 30.300 0.009 0.000 0.864 175 R HN 0.510 nan 8.270 nan 0.000 0.440 176 R N 0.763 121.263 120.500 -0.000 0.000 2.120 176 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 176 R C 2.156 178.454 176.300 -0.003 0.000 1.123 176 R CA 0.884 56.983 56.100 -0.002 0.000 0.975 176 R CB -0.190 30.105 30.300 -0.008 0.000 0.866 176 R HN 0.110 nan 8.270 nan 0.000 0.446 177 L N 0.773 121.990 121.223 -0.009 0.000 2.027 177 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 177 L C 1.852 178.732 176.870 0.016 0.000 1.074 177 L CA 1.747 56.578 54.840 -0.015 0.000 0.745 177 L CB -0.442 41.593 42.059 -0.040 0.000 0.898 177 L HN 0.191 nan 8.230 nan 0.000 0.433 178 Q N -0.332 119.484 119.800 0.026 0.000 2.096 178 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 178 Q C 2.244 178.265 176.000 0.035 0.000 0.982 178 Q CA 1.770 57.597 55.803 0.040 0.000 0.850 178 Q CB -0.466 28.294 28.738 0.036 0.000 0.901 178 Q HN 0.713 nan 8.270 nan 0.000 0.422 179 A N 1.370 124.204 122.820 0.025 0.000 1.940 179 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 179 A C 1.914 179.516 177.584 0.029 0.000 1.176 179 A CA 1.524 53.574 52.037 0.023 0.000 0.631 179 A CB -0.263 18.747 19.000 0.015 0.000 0.814 179 A HN 0.195 nan 8.150 nan 0.000 0.446 180 K N -0.872 119.547 120.400 0.031 0.000 2.031 180 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 180 K C 2.080 178.718 176.600 0.064 0.000 1.049 180 K CA 1.479 57.791 56.287 0.041 0.000 0.939 180 K CB -0.304 32.215 32.500 0.032 0.000 0.717 180 K HN 0.502 nan 8.250 nan 0.000 0.438 181 M N 0.496 120.142 119.600 0.077 0.000 2.144 181 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 181 M C 2.443 178.788 176.300 0.074 0.000 1.067 181 M CA 1.630 56.990 55.300 0.100 0.000 1.095 181 M CB -0.406 32.261 32.600 0.112 0.000 1.365 181 M HN 0.265 nan 8.290 nan 0.000 0.406 182 M N -0.100 119.532 119.600 0.053 0.000 2.200 182 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 182 M C 1.866 178.189 176.300 0.038 0.000 1.066 182 M CA 1.560 56.884 55.300 0.039 0.000 1.127 182 M CB -0.125 32.491 32.600 0.028 0.000 1.379 182 M HN 0.109 nan 8.290 nan 0.000 0.420 183 T N 1.280 115.858 114.554 0.041 0.000 2.720 183 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 183 T C 1.306 176.035 174.700 0.049 0.000 1.037 183 T CA 2.193 64.316 62.100 0.039 0.000 1.144 183 T CB -0.653 68.239 68.868 0.039 0.000 0.864 183 T HN 0.597 nan 8.240 nan 0.000 0.444 184 N N 0.546 119.287 118.700 0.068 0.000 2.300 184 N HA 0.069 4.809 4.740 -0.000 0.000 0.179 184 N C 1.656 177.211 175.510 0.076 0.000 1.016 184 N CA 0.168 53.268 53.050 0.083 0.000 0.876 184 N CB -0.219 38.340 38.487 0.119 0.000 0.979 184 N HN 0.095 nan 8.380 nan 0.000 0.432 185 L N 1.132 122.396 121.223 0.069 0.000 1.997 185 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 185 L C 1.829 178.718 176.870 0.031 0.000 1.074 185 L CA 1.652 56.524 54.840 0.053 0.000 0.763 185 L CB -0.679 41.404 42.059 0.041 0.000 0.890 185 L HN 0.006 nan 8.230 nan 0.000 0.434 186 V N -0.703 119.225 119.914 0.024 0.000 2.358 186 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 186 V C 2.583 178.677 176.094 -0.001 0.000 1.047 186 V CA 2.201 64.507 62.300 0.009 0.000 1.035 186 V CB -0.440 31.389 31.823 0.009 0.000 0.658 186 V HN 0.469 nan 8.190 nan 0.000 0.452 187 M N -0.524 119.082 119.600 0.010 0.000 2.229 187 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 187 M C 2.237 178.518 176.300 -0.031 0.000 1.063 187 M CA 1.851 57.151 55.300 0.000 0.000 1.114 187 M CB -0.393 32.221 32.600 0.024 0.000 1.387 187 M HN 0.416 nan 8.290 nan 0.000 0.420 188 A N 0.400 123.211 122.820 -0.016 0.000 1.872 188 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 188 A C 2.049 179.539 177.584 -0.156 0.000 1.187 188 A CA 1.468 53.462 52.037 -0.072 0.000 0.614 188 A CB -0.412 18.626 19.000 0.064 0.000 0.826 188 A HN 0.376 nan 8.150 nan 0.000 0.442 189 K N -0.206 120.149 120.400 -0.074 0.000 2.063 189 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 189 K C 1.643 178.186 176.600 -0.095 0.000 1.048 189 K CA 1.618 57.861 56.287 -0.075 0.000 0.928 189 K CB -0.324 32.155 32.500 -0.035 0.000 0.713 189 K HN 0.378 nan 8.250 nan 0.000 0.442 190 D N 0.263 120.615 120.400 -0.080 0.000 2.127 190 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 190 D C 1.934 178.162 176.300 -0.120 0.000 1.000 190 D CA 1.344 55.298 54.000 -0.077 0.000 0.839 190 D CB -0.131 40.636 40.800 -0.056 0.000 0.955 190 D HN 0.000 nan 8.370 nan 0.000 0.446 191 R N 0.530 120.917 120.500 -0.188 0.000 2.081 191 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 191 R C 2.360 178.469 176.300 -0.318 0.000 1.131 191 R CA 0.866 56.803 56.100 -0.270 0.000 0.960 191 R CB -0.938 29.101 30.300 -0.434 0.000 0.856 191 R HN 0.252 nan 8.270 nan 0.000 0.436 192 L N 0.217 121.217 121.223 -0.372 0.000 1.970 192 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 192 L C 2.302 179.104 176.870 -0.114 0.000 1.071 192 L CA 1.927 56.625 54.840 -0.238 0.000 0.751 192 L CB -0.410 41.550 42.059 -0.165 0.000 0.889 192 L HN 0.404 nan 8.230 nan 0.000 0.432 193 Q N -0.526 119.218 119.800 -0.094 0.000 2.522 193 Q HA -0.218 4.121 4.340 -0.000 0.000 0.216 193 Q C 1.952 177.923 176.000 -0.048 0.000 0.986 193 Q CA 0.944 56.712 55.803 -0.057 0.000 0.901 193 Q CB 0.056 28.765 28.738 -0.048 0.000 0.954 193 Q HN 0.540 nan 8.270 nan 0.000 0.502 194 L N -0.783 120.403 121.223 -0.062 0.000 2.590 194 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 194 L C 1.158 178.014 176.870 -0.024 0.000 1.099 194 L CA 0.032 54.847 54.840 -0.041 0.000 0.872 194 L CB 0.385 42.416 42.059 -0.047 0.000 1.088 194 L HN 0.215 nan 8.230 nan 0.000 0.479 195 L N -1.843 119.367 121.223 -0.023 0.000 2.783 195 L HA 0.185 4.525 4.340 -0.000 0.000 0.174 195 L C 1.168 178.044 176.870 0.010 0.000 1.235 195 L CA -0.198 54.647 54.840 0.009 0.000 0.862 195 L CB -0.625 41.461 42.059 0.045 0.000 1.249 195 L HN 0.001 nan 8.230 nan 0.000 0.518 196 E N 0.000 120.206 120.200 0.010 0.000 2.725 196 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 196 E CA 0.000 56.401 56.400 0.001 0.000 0.976 196 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440