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 2o2t_1_A DATA FIRST_RESID 119 DATA SEQUENCE CDEFDQLIKN MAQGRHVEVF ELLKPPSGGL GFSVVGLRSE NXXELGIFVQ DATA SEQUENCE EIQEGSVAHR DGRLKETDQI LAINGQALDQ TITHQQAISI LQKAKDTVQL DATA SEQUENCE VIARGSLPQY YKV 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 119 C HA 0.000 nan 4.460 nan 0.000 0.325 119 C C 0.000 175.045 174.990 0.092 0.000 1.270 119 C CA 0.000 59.046 59.018 0.046 0.000 1.963 119 C CB 0.000 27.740 27.740 0.001 0.000 2.134 120 D N 0.911 121.350 120.400 0.065 0.000 2.218 120 D HA 0.218 4.859 4.640 0.002 0.000 0.204 120 D C 1.834 178.180 176.300 0.076 0.000 0.976 120 D CA 3.115 57.155 54.000 0.066 0.000 0.853 120 D CB -0.721 40.101 40.800 0.037 0.000 0.939 120 D HN 1.257 nan 8.370 nan 0.000 0.481 121 E N -0.504 119.742 120.200 0.076 0.000 2.110 121 E HA -0.007 4.344 4.350 0.002 0.000 0.193 121 E C 1.797 178.448 176.600 0.086 0.000 0.988 121 E CA 1.089 57.527 56.400 0.064 0.000 0.804 121 E CB -1.043 28.690 29.700 0.056 0.000 0.745 121 E HN 0.797 nan 8.360 nan 0.000 0.458 122 F N 1.864 121.806 119.950 -0.014 0.000 2.095 122 F HA -0.158 4.369 4.527 0.001 0.000 0.298 122 F C 2.121 177.907 175.800 -0.023 0.000 1.104 122 F CA 2.312 60.301 58.000 -0.018 0.000 1.232 122 F CB -0.188 38.801 39.000 -0.019 0.000 0.987 122 F HN 0.238 nan 8.300 nan 0.000 0.475 123 D N 0.043 120.513 120.400 0.117 0.000 2.133 123 D HA -0.272 4.370 4.640 0.002 0.000 0.195 123 D C 2.123 178.351 176.300 -0.119 0.000 0.997 123 D CA 1.632 55.622 54.000 -0.016 0.000 0.840 123 D CB -0.371 40.471 40.800 0.070 0.000 0.947 123 D HN 0.454 nan 8.370 nan 0.000 0.452 124 Q N -0.082 119.674 119.800 -0.073 0.000 2.079 124 Q HA -0.071 4.270 4.340 0.002 0.000 0.200 124 Q C 2.321 178.250 176.000 -0.117 0.000 0.974 124 Q CA 1.350 57.109 55.803 -0.074 0.000 0.840 124 Q CB -0.889 27.828 28.738 -0.035 0.000 0.898 124 Q HN 0.282 nan 8.270 nan 0.000 0.430 125 L N -0.127 121.004 121.223 -0.153 0.000 2.043 125 L HA -0.152 4.190 4.340 0.002 0.000 0.212 125 L C 2.256 178.988 176.870 -0.231 0.000 1.075 125 L CA 1.717 56.452 54.840 -0.176 0.000 0.752 125 L CB -1.058 40.882 42.059 -0.199 0.000 0.891 125 L HN 0.555 nan 8.230 nan 0.000 0.432 126 I N 0.210 120.563 120.570 -0.362 0.000 2.202 126 I HA -0.208 3.964 4.170 0.002 0.000 0.242 126 I C 3.113 179.117 176.117 -0.189 0.000 1.091 126 I CA 2.081 63.182 61.300 -0.333 0.000 1.368 126 I CB -1.823 35.910 38.000 -0.446 0.000 1.058 126 I HN 0.506 nan 8.210 nan 0.000 0.410 127 K N 1.221 121.529 120.400 -0.153 0.000 2.103 127 K HA -0.210 4.111 4.320 0.002 0.000 0.207 127 K C 1.764 178.323 176.600 -0.068 0.000 1.048 127 K CA 1.926 58.156 56.287 -0.095 0.000 0.930 127 K CB -1.204 31.251 32.500 -0.074 0.000 0.716 127 K HN 0.395 nan 8.250 nan 0.000 0.444 128 N N -0.015 118.642 118.700 -0.071 0.000 2.142 128 N HA -0.042 4.699 4.740 0.002 0.000 0.186 128 N C 1.936 177.429 175.510 -0.028 0.000 1.023 128 N CA 1.763 54.787 53.050 -0.043 0.000 0.852 128 N CB -0.193 38.267 38.487 -0.044 0.000 0.998 128 N HN 0.548 nan 8.380 nan 0.000 0.424 129 M N 0.208 119.780 119.600 -0.047 0.000 2.132 129 M HA -0.016 4.466 4.480 0.002 0.000 0.263 129 M C 2.165 178.469 176.300 0.007 0.000 1.065 129 M CA 1.359 56.650 55.300 -0.016 0.000 1.122 129 M CB -0.242 32.325 32.600 -0.056 0.000 1.365 129 M HN 0.127 nan 8.290 nan 0.000 0.411 130 A N -0.355 122.446 122.820 -0.031 0.000 1.969 130 A HA -0.159 4.162 4.320 0.002 0.000 0.218 130 A C 1.092 178.689 177.584 0.021 0.000 1.169 130 A CA 0.892 52.920 52.037 -0.015 0.000 0.635 130 A CB -0.572 18.396 19.000 -0.053 0.000 0.810 130 A HN 0.642 nan 8.150 nan 0.000 0.445 131 Q N -2.355 117.452 119.800 0.011 0.000 2.443 131 Q HA -0.233 4.108 4.340 0.002 0.000 0.337 131 Q C 0.823 176.836 176.000 0.022 0.000 1.401 131 Q CA 0.431 56.246 55.803 0.020 0.000 0.943 131 Q CB -2.314 26.448 28.738 0.041 0.000 1.177 131 Q HN 1.697 nan 8.270 nan 0.000 0.394 132 G N -0.450 108.356 108.800 0.010 0.000 2.176 132 G HA2 -0.357 3.605 3.960 0.002 0.000 0.253 132 G HA3 -0.357 3.605 3.960 0.002 0.000 0.253 132 G C 0.234 175.152 174.900 0.031 0.000 0.979 132 G CA 0.319 45.428 45.100 0.015 0.000 0.641 132 G HN 0.393 nan 8.290 nan 0.000 0.530 133 R N 0.460 120.981 120.500 0.035 0.000 2.694 133 R HA 0.272 4.614 4.340 0.002 0.000 0.268 133 R C 0.590 176.925 176.300 0.059 0.000 1.061 133 R CA -0.513 55.620 56.100 0.056 0.000 1.133 133 R CB 0.262 30.595 30.300 0.056 0.000 1.020 133 R HN 0.415 nan 8.270 nan 0.000 0.475 134 H N 2.060 121.129 119.070 -0.003 0.000 2.929 134 H HA 0.063 4.620 4.556 0.002 0.000 0.317 134 H C -0.725 174.588 175.328 -0.024 0.000 1.031 134 H CA 0.140 56.183 56.048 -0.008 0.000 1.466 134 H CB 0.579 30.343 29.762 0.003 0.000 1.482 134 H HN 0.108 nan 8.280 nan 0.000 0.561 135 V N 5.724 125.432 119.914 -0.343 0.000 2.612 135 V HA 0.270 4.392 4.120 0.002 0.000 0.301 135 V C -0.224 175.668 176.094 -0.337 0.000 1.046 135 V CA -0.476 61.667 62.300 -0.262 0.000 0.946 135 V CB 1.932 33.624 31.823 -0.218 0.000 1.003 135 V HN 0.828 nan 8.190 nan 0.000 0.459 136 E N 1.529 121.583 120.200 -0.244 0.000 2.321 136 E HA 0.463 4.815 4.350 0.002 0.000 0.278 136 E C -1.659 174.680 176.600 -0.435 0.000 0.902 136 E CA -0.636 55.619 56.400 -0.241 0.000 0.758 136 E CB 2.920 32.587 29.700 -0.055 0.000 1.213 136 E HN 0.425 nan 8.360 nan 0.000 0.426 137 V N 4.033 123.769 119.914 -0.297 0.000 2.427 137 V HA 0.735 4.856 4.120 0.002 0.000 0.286 137 V C -1.524 174.426 176.094 -0.240 0.000 1.034 137 V CA -0.144 61.976 62.300 -0.299 0.000 0.893 137 V CB 0.164 31.931 31.823 -0.092 0.000 0.982 137 V HN 0.597 nan 8.190 nan 0.000 0.452 138 F N 2.480 122.438 119.950 0.013 0.000 2.654 138 F HA 0.750 5.278 4.527 0.001 0.000 0.308 138 F C -0.725 175.086 175.800 0.017 0.000 1.108 138 F CA -1.504 56.503 58.000 0.012 0.000 0.957 138 F CB 1.217 40.221 39.000 0.006 0.000 1.309 138 F HN 0.376 nan 8.300 nan 0.000 0.446 139 E N 1.754 122.119 120.200 0.275 0.000 2.191 139 E HA 0.717 5.069 4.350 0.002 0.000 0.278 139 E C -1.327 175.357 176.600 0.140 0.000 0.972 139 E CA -0.501 55.998 56.400 0.164 0.000 0.804 139 E CB 1.880 31.639 29.700 0.099 0.000 1.110 139 E HN 0.601 nan 8.360 nan 0.000 0.394 140 L N 3.161 124.459 121.223 0.125 0.000 2.386 140 L HA 0.402 4.743 4.340 0.002 0.000 0.271 140 L C -1.063 175.851 176.870 0.073 0.000 0.993 140 L CA -1.169 53.726 54.840 0.092 0.000 0.819 140 L CB 1.373 43.507 42.059 0.125 0.000 1.294 140 L HN 0.352 nan 8.230 nan 0.000 0.414 141 L N 3.824 125.078 121.223 0.051 0.000 2.325 141 L HA 0.262 4.604 4.340 0.002 0.000 0.284 141 L C 0.180 177.076 176.870 0.043 0.000 1.089 141 L CA 0.110 54.974 54.840 0.041 0.000 0.836 141 L CB 0.464 42.540 42.059 0.028 0.000 1.184 141 L HN 0.456 nan 8.230 nan 0.000 0.444 142 K N 7.798 128.223 120.400 0.042 0.000 2.349 142 K HA 0.355 4.677 4.320 0.002 0.000 0.288 142 K C -2.247 174.367 176.600 0.023 0.000 1.058 142 K CA -1.484 54.824 56.287 0.035 0.000 0.953 142 K CB 0.608 33.125 32.500 0.029 0.000 0.997 142 K HN 0.431 nan 8.250 nan 0.000 0.477 143 P HA 0.045 nan 4.420 nan 0.000 0.272 143 P C -2.162 175.143 177.300 0.008 0.000 1.240 143 P CA -1.153 61.955 63.100 0.014 0.000 0.791 143 P CB 0.238 31.947 31.700 0.014 0.000 0.978 144 P HA -0.045 nan 4.420 nan 0.000 0.225 144 P C 0.300 177.599 177.300 -0.001 0.000 1.148 144 P CA 1.228 64.329 63.100 0.002 0.000 0.779 144 P CB 0.278 31.979 31.700 0.002 0.000 0.780 145 S N -1.815 113.885 115.700 -0.000 0.000 2.626 145 S HA 0.566 5.037 4.470 0.002 0.000 0.275 145 S C 0.223 174.821 174.600 -0.003 0.000 1.175 145 S CA 0.245 58.442 58.200 -0.004 0.000 0.982 145 S CB 0.990 64.188 63.200 -0.003 0.000 1.093 145 S HN 0.245 nan 8.310 nan 0.000 0.472 146 G N 2.376 111.171 108.800 -0.008 0.000 2.813 146 G HA2 0.395 4.356 3.960 0.002 0.000 0.194 146 G HA3 0.395 4.356 3.960 0.002 0.000 0.194 146 G C 1.345 176.236 174.900 -0.015 0.000 1.010 146 G CA 0.691 45.786 45.100 -0.008 0.000 0.771 146 G HN 2.380 nan 8.290 nan 0.000 0.485 147 G N -0.492 108.297 108.800 -0.018 0.000 2.828 147 G HA2 -0.039 3.922 3.960 0.002 0.000 0.463 147 G HA3 -0.039 3.922 3.960 0.002 0.000 0.463 147 G C 0.825 175.719 174.900 -0.010 0.000 1.394 147 G CA -0.026 45.053 45.100 -0.035 0.000 0.862 147 G HN 1.077 nan 8.290 nan 0.000 0.540 148 L N 1.081 122.292 121.223 -0.021 0.000 2.201 148 L HA 0.295 4.636 4.340 0.002 0.000 0.212 148 L C 2.340 179.285 176.870 0.125 0.000 1.105 148 L CA 1.562 56.446 54.840 0.074 0.000 0.775 148 L CB -0.432 41.717 42.059 0.149 0.000 0.913 148 L HN 2.271 nan 8.230 nan 0.000 0.440 149 G N 0.066 108.885 108.800 0.032 0.000 2.215 149 G HA2 -0.244 3.718 3.960 0.002 0.000 0.198 149 G HA3 -0.244 3.718 3.960 0.002 0.000 0.198 149 G C -0.208 174.817 174.900 0.209 0.000 1.047 149 G CA -0.020 45.131 45.100 0.085 0.000 0.747 149 G HN 0.305 nan 8.290 nan 0.000 0.495 150 F N -0.847 119.125 119.950 0.037 0.000 2.662 150 F HA 0.891 5.420 4.527 0.003 0.000 0.312 150 F C -0.085 175.737 175.800 0.037 0.000 1.113 150 F CA -0.967 57.057 58.000 0.041 0.000 0.951 150 F CB 1.052 40.085 39.000 0.055 0.000 1.344 150 F HN 0.597 nan 8.300 nan 0.000 0.462 151 S N 1.020 116.844 115.700 0.207 0.000 2.648 151 S HA 0.926 5.397 4.470 0.002 0.000 0.305 151 S C -0.791 173.955 174.600 0.243 0.000 1.094 151 S CA -0.106 58.150 58.200 0.093 0.000 0.983 151 S CB 1.656 64.897 63.200 0.069 0.000 1.101 151 S HN 1.814 nan 8.310 nan 0.000 0.514 152 V N -1.265 118.744 119.914 0.159 0.000 3.040 152 V HA 0.980 5.101 4.120 0.002 0.000 0.312 152 V C -0.573 175.615 176.094 0.156 0.000 1.115 152 V CA -0.722 61.700 62.300 0.203 0.000 0.998 152 V CB 1.176 33.128 31.823 0.214 0.000 1.042 152 V HN 1.471 nan 8.190 nan 0.000 0.433 153 V N -0.666 119.352 119.914 0.174 0.000 2.876 153 V HA 0.992 5.113 4.120 0.002 0.000 0.312 153 V C 0.401 176.600 176.094 0.175 0.000 1.085 153 V CA -0.111 62.273 62.300 0.141 0.000 0.945 153 V CB 1.297 33.164 31.823 0.073 0.000 1.017 153 V HN 1.508 nan 8.190 nan 0.000 0.428 154 G N 2.696 111.562 108.800 0.109 0.000 2.353 154 G HA2 0.632 4.594 3.960 0.002 0.000 0.284 154 G HA3 0.632 4.594 3.960 0.002 0.000 0.284 154 G C -0.873 174.048 174.900 0.035 0.000 1.172 154 G CA -0.623 44.524 45.100 0.078 0.000 0.854 154 G HN 0.777 nan 8.290 nan 0.000 0.485 155 L N 1.704 123.006 121.223 0.131 0.000 2.362 155 L HA 0.520 4.861 4.340 0.002 0.000 0.275 155 L C 0.338 177.372 176.870 0.273 0.000 0.998 155 L CA -1.028 53.860 54.840 0.080 0.000 0.820 155 L CB 2.433 44.404 42.059 -0.147 0.000 1.270 155 L HN 0.542 nan 8.230 nan 0.000 0.415 156 R N 1.519 122.108 120.500 0.148 0.000 2.357 156 R HA 0.398 4.740 4.340 0.002 0.000 0.296 156 R C 0.061 176.391 176.300 0.050 0.000 1.052 156 R CA 0.004 56.176 56.100 0.119 0.000 0.988 156 R CB 1.620 31.937 30.300 0.027 0.000 1.025 156 R HN 0.734 nan 8.270 nan 0.000 0.469 157 S N 1.966 117.605 115.700 -0.103 0.000 2.590 157 S HA 0.213 4.684 4.470 0.002 0.000 0.282 157 S C 0.214 174.714 174.600 -0.167 0.000 1.136 157 S CA -0.197 57.779 58.200 -0.373 0.000 1.030 157 S CB 0.840 63.618 63.200 -0.704 0.000 1.195 157 S HN 0.765 nan 8.310 nan 0.000 0.506 158 E N -0.086 120.017 120.200 -0.162 0.000 2.444 158 E HA 0.241 4.592 4.350 0.002 0.000 0.203 158 E C 1.165 177.722 176.600 -0.072 0.000 0.847 158 E CA 0.492 56.840 56.400 -0.087 0.000 1.142 158 E CB -1.241 28.417 29.700 -0.069 0.000 1.125 158 E HN 0.694 nan 8.360 nan 0.000 0.521 163 L N 0.523 121.836 121.223 0.150 0.000 2.354 163 L HA 0.868 5.210 4.340 0.002 0.000 0.269 163 L C 0.116 177.141 176.870 0.259 0.000 1.005 163 L CA -0.258 54.714 54.840 0.220 0.000 0.819 163 L CB 2.211 44.354 42.059 0.139 0.000 1.311 163 L HN 0.957 nan 8.230 nan 0.000 0.423 164 G N 4.193 113.197 108.800 0.340 0.000 2.524 164 G HA2 0.599 4.561 3.960 0.002 0.000 0.310 164 G HA3 0.599 4.561 3.960 0.002 0.000 0.310 164 G C -1.357 173.596 174.900 0.088 0.000 1.279 164 G CA -0.529 44.650 45.100 0.131 0.000 0.974 164 G HN 0.345 nan 8.290 nan 0.000 0.484 165 I N 1.327 121.779 120.570 -0.196 0.000 2.339 165 I HA 0.465 4.637 4.170 0.002 0.000 0.290 165 I C -0.975 174.944 176.117 -0.330 0.000 0.994 165 I CA -1.071 60.188 61.300 -0.068 0.000 1.191 165 I CB 0.741 38.735 38.000 -0.010 0.000 1.343 165 I HN 0.198 nan 8.210 nan 0.000 0.458 166 F N 4.803 124.746 119.950 -0.011 0.000 2.520 166 F HA 0.452 4.981 4.527 0.003 0.000 0.322 166 F C 0.337 176.163 175.800 0.045 0.000 1.103 166 F CA -0.989 56.998 58.000 -0.022 0.000 0.926 166 F CB 1.796 40.752 39.000 -0.073 0.000 1.154 166 F HN 0.014 nan 8.300 nan 0.000 0.453 167 V N 3.980 123.995 119.914 0.167 0.000 2.572 167 V HA 0.071 4.192 4.120 0.002 0.000 0.291 167 V C 0.366 176.558 176.094 0.164 0.000 1.039 167 V CA 0.081 62.467 62.300 0.143 0.000 1.055 167 V CB 1.097 32.863 31.823 -0.095 0.000 0.969 167 V HN 0.761 nan 8.190 nan 0.000 0.482 168 Q N 2.519 122.436 119.800 0.194 0.000 2.525 168 Q HA 0.304 4.646 4.340 0.002 0.000 0.203 168 Q C 0.306 176.378 176.000 0.120 0.000 0.947 168 Q CA 0.750 56.636 55.803 0.138 0.000 0.881 168 Q CB 0.485 29.295 28.738 0.120 0.000 1.049 168 Q HN 0.792 nan 8.270 nan 0.000 0.600 169 E N 0.605 120.893 120.200 0.147 0.000 2.373 169 E HA 0.351 4.703 4.350 0.002 0.000 0.251 169 E C -0.940 175.747 176.600 0.145 0.000 0.923 169 E CA -0.142 56.327 56.400 0.113 0.000 0.798 169 E CB 1.417 31.164 29.700 0.078 0.000 1.303 169 E HN 0.141 nan 8.360 nan 0.000 0.412 170 I N 2.863 123.516 120.570 0.138 0.000 2.471 170 I HA 0.012 4.183 4.170 0.002 0.000 0.286 170 I C 0.612 176.784 176.117 0.092 0.000 1.079 170 I CA 0.133 61.532 61.300 0.165 0.000 1.398 170 I CB 0.694 38.786 38.000 0.155 0.000 1.403 170 I HN 0.399 nan 8.210 nan 0.000 0.530 171 Q N 6.147 125.998 119.800 0.085 0.000 2.286 171 Q HA 0.124 4.466 4.340 0.002 0.000 0.257 171 Q C -0.177 175.752 176.000 -0.118 0.000 0.941 171 Q CA -0.476 55.326 55.803 -0.001 0.000 0.912 171 Q CB 0.921 29.670 28.738 0.020 0.000 1.192 171 Q HN 0.534 nan 8.270 nan 0.000 0.410 172 E N 2.324 122.380 120.200 -0.239 0.000 2.376 172 E HA 0.192 4.544 4.350 0.002 0.000 0.266 172 E C 0.455 176.894 176.600 -0.269 0.000 1.009 172 E CA 1.184 57.282 56.400 -0.502 0.000 0.902 172 E CB 0.163 29.661 29.700 -0.337 0.000 0.972 172 E HN 0.896 nan 8.360 nan 0.000 0.439 173 G N 3.038 111.707 108.800 -0.218 0.000 2.176 173 G HA2 -0.314 3.647 3.960 0.002 0.000 0.253 173 G HA3 -0.314 3.647 3.960 0.002 0.000 0.253 173 G C 0.220 175.167 174.900 0.079 0.000 0.979 173 G CA 0.345 45.459 45.100 0.023 0.000 0.641 173 G HN 0.786 nan 8.290 nan 0.000 0.530 174 S N -0.523 115.233 115.700 0.093 0.000 2.632 174 S HA 0.633 5.105 4.470 0.002 0.000 0.267 174 S C 1.610 176.287 174.600 0.129 0.000 1.276 174 S CA -0.019 58.243 58.200 0.104 0.000 0.998 174 S CB 2.000 65.267 63.200 0.113 0.000 0.953 174 S HN 0.745 nan 8.310 nan 0.000 0.547 175 V N 1.672 121.645 119.914 0.097 0.000 2.252 175 V HA -0.243 3.879 4.120 0.002 0.000 0.249 175 V C 3.004 179.147 176.094 0.082 0.000 1.056 175 V CA 2.527 64.874 62.300 0.078 0.000 1.022 175 V CB -1.842 30.025 31.823 0.073 0.000 0.641 175 V HN 1.034 nan 8.190 nan 0.000 0.445 176 A N -0.944 121.959 122.820 0.137 0.000 1.908 176 A HA -0.318 4.003 4.320 0.002 0.000 0.218 176 A C 2.283 179.910 177.584 0.072 0.000 1.181 176 A CA 2.232 54.344 52.037 0.126 0.000 0.627 176 A CB -0.888 18.280 19.000 0.280 0.000 0.818 176 A HN 0.758 nan 8.150 nan 0.000 0.445 177 H N -0.733 118.352 119.070 0.025 0.000 2.363 177 H HA 0.064 4.622 4.556 0.003 0.000 0.301 177 H C 2.221 177.539 175.328 -0.017 0.000 1.074 177 H CA 1.355 57.405 56.048 0.003 0.000 1.354 177 H CB -0.016 29.759 29.762 0.021 0.000 1.397 177 H HN 0.434 nan 8.280 nan 0.000 0.516 178 R N 0.270 120.754 120.500 -0.027 0.000 2.119 178 R HA -0.079 4.262 4.340 0.002 0.000 0.222 178 R C 2.137 178.365 176.300 -0.119 0.000 1.088 178 R CA 0.897 56.942 56.100 -0.091 0.000 0.984 178 R CB -0.073 30.239 30.300 0.020 0.000 0.884 178 R HN 0.449 nan 8.270 nan 0.000 0.447 179 D N -0.348 119.991 120.400 -0.101 0.000 2.178 179 D HA -0.140 4.502 4.640 0.002 0.000 0.201 179 D C 1.227 177.409 176.300 -0.197 0.000 0.980 179 D CA 1.643 55.560 54.000 -0.140 0.000 0.842 179 D CB 0.170 40.883 40.800 -0.144 0.000 0.948 179 D HN 0.390 nan 8.370 nan 0.000 0.472 180 G N 0.866 109.539 108.800 -0.212 0.000 2.284 180 G HA2 -0.378 3.583 3.960 0.002 0.000 0.261 180 G HA3 -0.378 3.583 3.960 0.002 0.000 0.261 180 G C 1.417 176.191 174.900 -0.209 0.000 0.997 180 G CA 0.649 45.619 45.100 -0.217 0.000 0.621 180 G HN 0.399 nan 8.290 nan 0.000 0.534 181 R N -0.783 119.532 120.500 -0.308 0.000 2.066 181 R HA 0.300 4.641 4.340 0.002 0.000 0.224 181 R C 1.375 177.528 176.300 -0.245 0.000 1.122 181 R CA 0.615 56.493 56.100 -0.369 0.000 0.974 181 R CB -0.149 29.671 30.300 -0.800 0.000 0.871 181 R HN 0.389 nan 8.270 nan 0.000 0.435 182 L N 1.825 122.890 121.223 -0.263 0.000 2.456 182 L HA 0.065 4.407 4.340 0.002 0.000 0.272 182 L C -0.435 176.396 176.870 -0.065 0.000 1.189 182 L CA 0.867 55.663 54.840 -0.073 0.000 0.846 182 L CB 0.515 42.489 42.059 -0.141 0.000 1.111 182 L HN -0.086 nan 8.230 nan 0.000 0.475 183 K N 2.934 123.317 120.400 -0.028 0.000 2.435 183 K HA 0.357 4.678 4.320 0.002 0.000 0.251 183 K C -0.842 175.757 176.600 -0.002 0.000 0.954 183 K CA -0.965 55.316 56.287 -0.009 0.000 0.820 183 K CB 1.530 34.039 32.500 0.016 0.000 1.292 183 K HN 0.474 nan 8.250 nan 0.000 0.436 184 E N 0.452 120.667 120.200 0.026 0.000 2.452 184 E HA 0.033 4.384 4.350 0.002 0.000 0.261 184 E C -0.119 176.528 176.600 0.078 0.000 0.987 184 E CA 1.326 57.759 56.400 0.054 0.000 0.926 184 E CB 0.135 29.872 29.700 0.062 0.000 0.934 184 E HN 0.660 nan 8.360 nan 0.000 0.452 185 T N 0.342 114.969 114.554 0.121 0.000 5.695 185 T HA -0.145 4.206 4.350 0.002 0.000 0.271 185 T C -0.187 174.657 174.700 0.239 0.000 2.205 185 T CA 0.849 63.060 62.100 0.185 0.000 3.761 185 T CB -0.998 67.951 68.868 0.134 0.000 0.610 185 T HN 0.527 nan 8.240 nan 0.000 0.922 186 D N 1.706 122.176 120.400 0.117 0.000 2.357 186 D HA 0.366 5.008 4.640 0.002 0.000 0.242 186 D C 0.403 176.651 176.300 -0.086 0.000 1.153 186 D CA 0.087 54.110 54.000 0.038 0.000 0.918 186 D CB 0.552 41.348 40.800 -0.007 0.000 1.181 186 D HN 0.445 nan 8.370 nan 0.000 0.435 187 Q N 1.105 120.741 119.800 -0.273 0.000 2.322 187 Q HA 0.370 4.711 4.340 0.002 0.000 0.265 187 Q C -0.954 174.821 176.000 -0.374 0.000 0.985 187 Q CA -0.849 54.568 55.803 -0.643 0.000 0.849 187 Q CB 0.956 29.140 28.738 -0.924 0.000 1.274 187 Q HN 0.297 nan 8.270 nan 0.000 0.449 188 I N 5.392 125.779 120.570 -0.305 0.000 2.421 188 I HA -0.051 4.120 4.170 0.002 0.000 0.291 188 I C 0.747 176.764 176.117 -0.168 0.000 1.089 188 I CA 0.478 61.678 61.300 -0.167 0.000 1.354 188 I CB 0.586 38.558 38.000 -0.047 0.000 1.413 188 I HN 0.732 nan 8.210 nan 0.000 0.513 189 L N 5.495 126.628 121.223 -0.150 0.000 2.202 189 L HA 0.372 4.714 4.340 0.002 0.000 0.205 189 L C 1.023 177.853 176.870 -0.067 0.000 1.083 189 L CA 0.300 55.062 54.840 -0.130 0.000 0.790 189 L CB -0.258 41.705 42.059 -0.159 0.000 0.942 189 L HN 0.693 nan 8.230 nan 0.000 0.452 190 A N 0.099 122.905 122.820 -0.023 0.000 2.498 190 A HA 0.788 5.109 4.320 0.002 0.000 0.298 190 A C -1.148 176.471 177.584 0.059 0.000 1.075 190 A CA -0.376 51.705 52.037 0.073 0.000 0.714 190 A CB 1.663 20.800 19.000 0.228 0.000 1.299 190 A HN 0.064 nan 8.150 nan 0.000 0.407 191 I N 1.657 122.271 120.570 0.072 0.000 2.468 191 I HA 0.292 4.463 4.170 0.002 0.000 0.285 191 I C -0.391 175.751 176.117 0.042 0.000 1.039 191 I CA -0.678 60.655 61.300 0.055 0.000 1.074 191 I CB 1.721 39.752 38.000 0.052 0.000 1.228 191 I HN 0.666 nan 8.210 nan 0.000 0.436 192 N N 5.018 123.734 118.700 0.027 0.000 2.716 192 N HA -0.218 4.524 4.740 0.002 0.000 0.250 192 N C 0.983 176.471 175.510 -0.036 0.000 1.033 192 N CA 1.459 54.507 53.050 -0.003 0.000 0.727 192 N CB -0.807 37.681 38.487 0.003 0.000 0.950 192 N HN 1.210 nan 8.380 nan 0.000 0.541 193 G N -1.319 107.449 108.800 -0.053 0.000 2.199 193 G HA2 -0.372 3.589 3.960 0.002 0.000 0.254 193 G HA3 -0.372 3.589 3.960 0.002 0.000 0.254 193 G C -0.055 174.828 174.900 -0.029 0.000 0.982 193 G CA 0.635 45.626 45.100 -0.182 0.000 0.632 193 G HN 0.648 nan 8.290 nan 0.000 0.529 194 Q N 1.301 121.137 119.800 0.061 0.000 2.337 194 Q HA 0.716 5.058 4.340 0.002 0.000 0.255 194 Q C 0.423 176.523 176.000 0.166 0.000 0.997 194 Q CA 0.546 56.409 55.803 0.099 0.000 0.925 194 Q CB 0.727 29.496 28.738 0.052 0.000 1.212 194 Q HN 1.078 nan 8.270 nan 0.000 0.436 195 A N 5.101 128.055 122.820 0.225 0.000 2.450 195 A HA 0.269 4.590 4.320 0.002 0.000 0.255 195 A C -0.179 177.441 177.584 0.060 0.000 1.096 195 A CA -0.365 51.750 52.037 0.131 0.000 0.778 195 A CB 0.128 19.168 19.000 0.066 0.000 1.031 195 A HN 0.905 nan 8.150 nan 0.000 0.494 196 L N 3.540 124.778 121.223 0.025 0.000 2.533 196 L HA 0.103 4.445 4.340 0.002 0.000 0.239 196 L C 0.109 176.990 176.870 0.019 0.000 1.376 196 L CA -0.555 54.298 54.840 0.021 0.000 1.240 196 L CB -1.423 40.640 42.059 0.007 0.000 1.487 196 L HN 0.851 nan 8.230 nan 0.000 0.419 197 D N -1.527 118.887 120.400 0.024 0.000 2.425 197 D HA -0.041 4.601 4.640 0.002 0.000 0.274 197 D C 0.996 177.318 176.300 0.036 0.000 1.242 197 D CA -0.528 53.486 54.000 0.023 0.000 1.060 197 D CB 0.514 41.325 40.800 0.017 0.000 1.112 197 D HN -0.089 nan 8.370 nan 0.000 0.561 198 Q N -1.608 118.212 119.800 0.034 0.000 2.364 198 Q HA -0.071 4.270 4.340 0.002 0.000 0.209 198 Q C 2.168 178.191 176.000 0.037 0.000 0.977 198 Q CA 1.634 57.460 55.803 0.039 0.000 0.885 198 Q CB -1.269 27.488 28.738 0.032 0.000 0.941 198 Q HN 0.672 nan 8.270 nan 0.000 0.464 199 T N 1.252 115.825 114.554 0.032 0.000 2.802 199 T HA -0.096 4.255 4.350 0.002 0.000 0.269 199 T C 1.074 175.792 174.700 0.031 0.000 1.062 199 T CA 1.454 63.571 62.100 0.030 0.000 1.133 199 T CB -0.532 68.354 68.868 0.029 0.000 0.852 199 T HN 0.719 nan 8.240 nan 0.000 0.485 200 I N -0.859 119.733 120.570 0.037 0.000 2.722 200 I HA 0.539 4.710 4.170 0.002 0.000 0.295 200 I C 0.067 176.215 176.117 0.052 0.000 1.161 200 I CA -1.401 59.921 61.300 0.036 0.000 1.032 200 I CB 2.143 40.160 38.000 0.028 0.000 1.244 200 I HN -0.067 nan 8.210 nan 0.000 0.421 201 T N 0.131 114.715 114.554 0.049 0.000 2.701 201 T HA 0.096 4.448 4.350 0.002 0.000 0.303 201 T C 1.420 176.175 174.700 0.092 0.000 1.030 201 T CA 0.534 62.684 62.100 0.084 0.000 1.010 201 T CB 0.409 69.311 68.868 0.056 0.000 1.007 201 T HN 0.880 nan 8.240 nan 0.000 0.532 202 H N 0.329 119.420 119.070 0.035 0.000 2.389 202 H HA -0.053 4.505 4.556 0.002 0.000 0.299 202 H C 1.749 177.094 175.328 0.029 0.000 1.081 202 H CA 1.664 57.735 56.048 0.039 0.000 1.345 202 H CB -0.512 29.281 29.762 0.052 0.000 1.393 202 H HN 0.761 nan 8.280 nan 0.000 0.520 203 Q N 0.669 120.102 119.800 -0.612 0.000 2.170 203 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 203 Q C 2.412 178.317 176.000 -0.158 0.000 0.976 203 Q CA 1.421 56.987 55.803 -0.396 0.000 0.858 203 Q CB 0.007 28.512 28.738 -0.387 0.000 0.907 203 Q HN 0.647 nan 8.270 nan 0.000 0.433 204 Q N 0.147 119.888 119.800 -0.098 0.000 2.124 204 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 204 Q C 2.116 178.104 176.000 -0.021 0.000 0.977 204 Q CA 1.262 57.040 55.803 -0.041 0.000 0.850 204 Q CB -0.188 28.541 28.738 -0.016 0.000 0.901 204 Q HN 0.377 nan 8.270 nan 0.000 0.429 205 A N 0.978 123.795 122.820 -0.004 0.000 1.865 205 A HA -0.216 4.106 4.320 0.002 0.000 0.217 205 A C 2.048 179.634 177.584 0.003 0.000 1.191 205 A CA 1.444 53.491 52.037 0.016 0.000 0.623 205 A CB -0.734 18.294 19.000 0.048 0.000 0.826 205 A HN 0.330 nan 8.150 nan 0.000 0.444 206 I N -0.798 119.762 120.570 -0.017 0.000 2.226 206 I HA -0.223 3.949 4.170 0.002 0.000 0.245 206 I C 2.819 178.912 176.117 -0.040 0.000 1.100 206 I CA 1.478 62.760 61.300 -0.030 0.000 1.374 206 I CB -0.335 37.638 38.000 -0.046 0.000 1.057 206 I HN 0.403 nan 8.210 nan 0.000 0.413 207 S N 1.042 116.716 115.700 -0.043 0.000 2.370 207 S HA -0.190 4.281 4.470 0.002 0.000 0.226 207 S C 2.062 176.647 174.600 -0.025 0.000 1.033 207 S CA 1.512 59.690 58.200 -0.037 0.000 1.011 207 S CB -0.354 62.824 63.200 -0.036 0.000 0.852 207 S HN 0.313 nan 8.310 nan 0.000 0.457 208 I N 1.055 121.617 120.570 -0.014 0.000 2.179 208 I HA -0.187 3.984 4.170 0.002 0.000 0.242 208 I C 2.327 178.442 176.117 -0.003 0.000 1.088 208 I CA 1.128 62.425 61.300 -0.004 0.000 1.357 208 I CB -0.369 37.636 38.000 0.008 0.000 1.051 208 I HN 0.301 nan 8.210 nan 0.000 0.409 209 L N 0.009 121.230 121.223 -0.004 0.000 2.013 209 L HA -0.318 4.024 4.340 0.002 0.000 0.212 209 L C 2.712 179.559 176.870 -0.037 0.000 1.073 209 L CA 1.723 56.556 54.840 -0.012 0.000 0.753 209 L CB -0.575 41.466 42.059 -0.030 0.000 0.890 209 L HN 0.351 nan 8.230 nan 0.000 0.432 210 Q N -0.327 119.444 119.800 -0.049 0.000 2.079 210 Q HA -0.210 4.132 4.340 0.002 0.000 0.200 210 Q C 2.528 178.508 176.000 -0.033 0.000 0.974 210 Q CA 1.986 57.757 55.803 -0.053 0.000 0.840 210 Q CB -0.186 28.519 28.738 -0.055 0.000 0.898 210 Q HN 0.546 nan 8.270 nan 0.000 0.430 211 K N 0.695 121.081 120.400 -0.023 0.000 2.366 211 K HA 0.287 4.608 4.320 0.002 0.000 0.198 211 K C 0.896 177.491 176.600 -0.009 0.000 1.044 211 K CA 0.764 57.042 56.287 -0.016 0.000 0.973 211 K CB -0.425 32.067 32.500 -0.013 0.000 0.767 211 K HN 0.329 nan 8.250 nan 0.000 0.475 212 A N 1.698 124.515 122.820 -0.005 0.000 2.546 212 A HA 0.400 4.721 4.320 0.002 0.000 0.243 212 A C -0.013 177.574 177.584 0.004 0.000 1.063 212 A CA 0.127 52.167 52.037 0.004 0.000 0.757 212 A CB -0.082 18.926 19.000 0.014 0.000 0.991 212 A HN 0.564 nan 8.150 nan 0.000 0.503 213 K N 2.114 122.518 120.400 0.006 0.000 2.208 213 K HA 0.480 4.802 4.320 0.002 0.000 0.247 213 K C -0.287 176.320 176.600 0.012 0.000 0.953 213 K CA -0.749 55.542 56.287 0.006 0.000 0.837 213 K CB 1.027 33.529 32.500 0.003 0.000 1.131 213 K HN 0.794 nan 8.250 nan 0.000 0.431 214 D N -0.154 120.254 120.400 0.013 0.000 3.685 214 D HA -0.203 4.438 4.640 0.002 0.000 0.152 214 D C -0.377 175.938 176.300 0.026 0.000 0.966 214 D CA 1.387 55.398 54.000 0.017 0.000 1.085 214 D CB -1.045 39.762 40.800 0.012 0.000 0.521 214 D HN 0.571 nan 8.370 nan 0.000 0.543 215 T N 1.373 115.942 114.554 0.025 0.000 2.738 215 T HA 0.444 4.795 4.350 0.002 0.000 0.293 215 T C 0.082 174.806 174.700 0.040 0.000 0.913 215 T CA -0.406 61.715 62.100 0.034 0.000 1.103 215 T CB 0.333 69.218 68.868 0.028 0.000 0.880 215 T HN 0.206 nan 8.240 nan 0.000 0.526 216 V N 5.055 125.004 119.914 0.058 0.000 2.394 216 V HA 0.326 4.447 4.120 0.002 0.000 0.282 216 V C 0.306 176.449 176.094 0.083 0.000 1.031 216 V CA -0.830 61.510 62.300 0.067 0.000 0.881 216 V CB 1.446 33.320 31.823 0.085 0.000 0.982 216 V HN 0.793 nan 8.190 nan 0.000 0.451 217 Q N 5.003 124.840 119.800 0.062 0.000 2.331 217 Q HA 0.602 4.944 4.340 0.002 0.000 0.257 217 Q C -1.498 174.533 176.000 0.052 0.000 0.957 217 Q CA -0.477 55.362 55.803 0.060 0.000 0.923 217 Q CB 1.152 29.906 28.738 0.027 0.000 1.212 217 Q HN 0.723 nan 8.270 nan 0.000 0.443 218 L N 3.952 125.203 121.223 0.047 0.000 2.317 218 L HA 0.568 4.909 4.340 0.002 0.000 0.281 218 L C -0.752 176.019 176.870 -0.165 0.000 1.024 218 L CA -1.110 53.719 54.840 -0.018 0.000 0.810 218 L CB 2.001 44.074 42.059 0.023 0.000 1.240 218 L HN 0.428 nan 8.230 nan 0.000 0.427 219 V N 3.956 123.791 119.914 -0.132 0.000 2.435 219 V HA 0.471 4.592 4.120 0.002 0.000 0.290 219 V C -0.273 175.677 176.094 -0.240 0.000 1.030 219 V CA -0.457 61.726 62.300 -0.195 0.000 0.881 219 V CB 1.883 33.673 31.823 -0.055 0.000 0.983 219 V HN 0.406 nan 8.190 nan 0.000 0.445 220 I N 3.286 123.660 120.570 -0.327 0.000 2.689 220 I HA 0.814 4.986 4.170 0.002 0.000 0.299 220 I C 0.148 176.153 176.117 -0.187 0.000 1.059 220 I CA -0.490 60.649 61.300 -0.269 0.000 1.055 220 I CB 2.077 39.871 38.000 -0.343 0.000 1.243 220 I HN 0.737 nan 8.210 nan 0.000 0.425 221 A N 5.395 128.133 122.820 -0.137 0.000 2.342 221 A HA 0.797 5.119 4.320 0.002 0.000 0.323 221 A C -0.574 177.004 177.584 -0.009 0.000 1.125 221 A CA -0.783 51.212 52.037 -0.070 0.000 0.785 221 A CB 0.949 19.907 19.000 -0.071 0.000 1.221 221 A HN 0.503 nan 8.150 nan 0.000 0.463 222 R N 1.411 121.945 120.500 0.055 0.000 2.296 222 R HA 0.485 4.827 4.340 0.002 0.000 0.323 222 R C 0.970 177.320 176.300 0.082 0.000 1.067 222 R CA 1.059 57.207 56.100 0.080 0.000 0.946 222 R CB -0.211 30.153 30.300 0.106 0.000 0.991 222 R HN 1.770 nan 8.270 nan 0.000 0.448 223 G N 2.260 111.118 108.800 0.095 0.000 2.750 223 G HA2 -0.260 3.701 3.960 0.002 0.000 0.228 223 G HA3 -0.260 3.701 3.960 0.002 0.000 0.228 223 G C -0.451 174.577 174.900 0.214 0.000 1.367 223 G CA -0.233 44.944 45.100 0.130 0.000 0.871 223 G HN 0.549 nan 8.290 nan 0.000 0.560 224 S N -1.466 114.368 115.700 0.222 0.000 2.748 224 S HA 0.869 5.340 4.470 0.002 0.000 0.299 224 S C 0.043 174.771 174.600 0.212 0.000 1.119 224 S CA -0.485 57.895 58.200 0.301 0.000 0.997 224 S CB 1.415 64.758 63.200 0.238 0.000 1.223 224 S HN 0.745 nan 8.310 nan 0.000 0.541 225 L N 0.812 122.224 121.223 0.314 0.000 2.333 225 L HA 0.421 4.763 4.340 0.002 0.000 0.263 225 L C -2.011 174.936 176.870 0.129 0.000 1.014 225 L CA -2.108 52.855 54.840 0.206 0.000 0.820 225 L CB 2.009 44.237 42.059 0.282 0.000 1.352 225 L HN 0.364 nan 8.230 nan 0.000 0.421 226 P HA -0.178 nan 4.420 nan 0.000 0.218 226 P C 0.864 178.205 177.300 0.069 0.000 1.146 226 P CA 1.188 64.259 63.100 -0.049 0.000 0.813 226 P CB 0.194 31.860 31.700 -0.057 0.000 0.778 227 Q N -1.900 117.922 119.800 0.037 0.000 2.170 227 Q HA -0.178 4.164 4.340 0.002 0.000 0.203 227 Q C 1.465 177.390 176.000 -0.126 0.000 0.976 227 Q CA 1.354 57.102 55.803 -0.092 0.000 0.858 227 Q CB -0.649 27.934 28.738 -0.257 0.000 0.907 227 Q HN 0.425 nan 8.270 nan 0.000 0.433 228 Y N -1.964 118.424 120.300 0.145 0.000 2.546 228 Y HA -0.065 4.486 4.550 0.002 0.000 0.287 228 Y C 0.787 176.693 175.900 0.011 0.000 1.158 228 Y CA 0.334 58.470 58.100 0.060 0.000 1.307 228 Y CB 0.392 38.822 38.460 -0.049 0.000 1.036 228 Y HN 0.132 nan 8.280 nan 0.000 0.532 229 Y N -0.361 119.949 120.300 0.016 0.000 2.457 229 Y HA 0.181 4.732 4.550 0.002 0.000 0.263 229 Y C 0.747 176.633 175.900 -0.022 0.000 1.164 229 Y CA -0.706 57.386 58.100 -0.013 0.000 1.274 229 Y CB -0.034 38.419 38.460 -0.012 0.000 1.097 229 Y HN -0.253 nan 8.280 nan 0.000 0.523 230 K N 0.156 120.607 120.400 0.085 0.000 2.270 230 K HA 0.417 4.738 4.320 0.002 0.000 0.276 230 K C -0.373 176.224 176.600 -0.006 0.000 1.023 230 K CA 0.074 56.377 56.287 0.027 0.000 0.955 230 K CB 0.968 33.468 32.500 0.000 0.000 0.975 230 K HN -0.159 nan 8.250 nan 0.000 0.471 231 V N 0.000 119.909 119.914 -0.008 0.000 2.409 231 V HA 0.000 4.121 4.120 0.002 0.000 0.244 231 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 231 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556