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_B DATA FIRST_RESID 121 DATA SEQUENCE EFDQLIKNMA QGRHVEVFEL LKPPSGGLGF SVVGLRSEXX XELGIFVQEI DATA SEQUENCE QEGSVAHRDG RLKETDQILA INGQALDQTI THQQAISILQ KAKDTVQLVI DATA SEQUENCE ARGSLPQYYK V 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 121 E HA 0.000 nan 4.350 nan 0.000 0.291 121 E C 0.000 176.593 176.600 -0.011 0.000 1.382 121 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 121 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 122 F N 1.860 121.802 119.950 -0.014 0.000 2.095 122 F HA 0.148 4.675 4.527 0.000 0.000 0.298 122 F C 2.646 178.433 175.800 -0.022 0.000 1.104 122 F CA 3.294 61.283 58.000 -0.018 0.000 1.232 122 F CB -1.557 37.431 39.000 -0.020 0.000 0.987 122 F HN 0.627 nan 8.300 nan 0.000 0.475 123 D N -1.275 119.112 120.400 -0.021 0.000 2.149 123 D HA -0.105 4.535 4.640 0.000 0.000 0.198 123 D C 2.016 178.303 176.300 -0.022 0.000 0.990 123 D CA 1.994 55.980 54.000 -0.025 0.000 0.839 123 D CB -1.204 39.583 40.800 -0.022 0.000 0.948 123 D HN 0.521 nan 8.370 nan 0.000 0.460 124 Q N -1.082 118.708 119.800 -0.016 0.000 2.046 124 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 124 Q C 2.460 178.453 176.000 -0.012 0.000 0.975 124 Q CA 1.324 57.119 55.803 -0.013 0.000 0.836 124 Q CB -0.657 28.076 28.738 -0.009 0.000 0.896 124 Q HN 0.715 nan 8.270 nan 0.000 0.428 125 L N 0.317 121.533 121.223 -0.013 0.000 2.021 125 L HA -0.182 4.158 4.340 0.000 0.000 0.215 125 L C 2.322 179.183 176.870 -0.015 0.000 1.074 125 L CA 2.067 56.900 54.840 -0.012 0.000 0.760 125 L CB -0.501 41.550 42.059 -0.013 0.000 0.889 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 I N -0.878 119.677 120.570 -0.024 0.000 2.252 126 I HA -0.282 3.888 4.170 0.000 0.000 0.245 126 I C 2.579 178.680 176.117 -0.027 0.000 1.102 126 I CA 1.106 62.386 61.300 -0.033 0.000 1.385 126 I CB -1.268 36.704 38.000 -0.048 0.000 1.064 126 I HN 0.177 nan 8.210 nan 0.000 0.414 127 K N 0.622 121.008 120.400 -0.023 0.000 2.097 127 K HA -0.104 4.216 4.320 0.000 0.000 0.206 127 K C 1.762 178.360 176.600 -0.003 0.000 1.049 127 K CA 1.014 57.291 56.287 -0.016 0.000 0.933 127 K CB -0.757 31.733 32.500 -0.015 0.000 0.717 127 K HN 0.471 nan 8.250 nan 0.000 0.442 128 N N 0.327 119.027 118.700 -0.001 0.000 2.188 128 N HA 0.029 4.769 4.740 0.000 0.000 0.184 128 N C 1.742 177.263 175.510 0.018 0.000 1.018 128 N CA 1.477 54.531 53.050 0.007 0.000 0.858 128 N CB -0.214 38.276 38.487 0.005 0.000 0.989 128 N HN 0.353 nan 8.380 nan 0.000 0.426 129 M N 0.307 119.915 119.600 0.014 0.000 2.156 129 M HA 0.014 4.494 4.480 0.000 0.000 0.264 129 M C 2.225 178.551 176.300 0.043 0.000 1.067 129 M CA 1.262 56.580 55.300 0.029 0.000 1.131 129 M CB -0.218 32.386 32.600 0.006 0.000 1.368 129 M HN 0.091 nan 8.290 nan 0.000 0.416 130 A N -0.295 122.536 122.820 0.019 0.000 1.972 130 A HA -0.161 4.159 4.320 0.000 0.000 0.219 130 A C 1.099 178.713 177.584 0.049 0.000 1.169 130 A CA 0.930 52.983 52.037 0.026 0.000 0.635 130 A CB -0.590 18.407 19.000 -0.003 0.000 0.810 130 A HN 0.638 nan 8.150 nan 0.000 0.446 131 Q N -2.416 117.407 119.800 0.039 0.000 2.443 131 Q HA -0.227 4.113 4.340 0.000 0.000 0.337 131 Q C 0.813 176.838 176.000 0.042 0.000 1.401 131 Q CA 0.437 56.264 55.803 0.040 0.000 0.943 131 Q CB -2.301 26.468 28.738 0.051 0.000 1.177 131 Q HN 1.709 nan 8.270 nan 0.000 0.394 132 G N -0.458 108.362 108.800 0.034 0.000 2.179 132 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 132 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 132 G C 0.215 175.148 174.900 0.054 0.000 0.977 132 G CA 0.329 45.452 45.100 0.038 0.000 0.641 132 G HN 0.397 nan 8.290 nan 0.000 0.533 133 R N 0.452 120.988 120.500 0.060 0.000 2.641 133 R HA 0.300 4.640 4.340 0.000 0.000 0.269 133 R C 0.538 176.890 176.300 0.085 0.000 1.074 133 R CA -0.568 55.581 56.100 0.082 0.000 1.133 133 R CB 0.337 30.687 30.300 0.084 0.000 1.029 133 R HN 0.413 nan 8.270 nan 0.000 0.488 134 H N 2.051 121.137 119.070 0.027 0.000 2.929 134 H HA 0.068 4.624 4.556 -0.000 0.000 0.317 134 H C -0.697 174.644 175.328 0.023 0.000 1.031 134 H CA 0.120 56.183 56.048 0.025 0.000 1.466 134 H CB 0.588 30.366 29.762 0.027 0.000 1.482 134 H HN 0.118 nan 8.280 nan 0.000 0.561 135 V N 4.528 124.224 119.914 -0.362 0.000 2.713 135 V HA 0.219 4.339 4.120 0.000 0.000 0.307 135 V C 0.037 175.954 176.094 -0.295 0.000 1.052 135 V CA -0.553 61.607 62.300 -0.232 0.000 0.967 135 V CB 1.968 33.690 31.823 -0.168 0.000 1.019 135 V HN 0.788 nan 8.190 nan 0.000 0.459 136 E N 0.978 121.119 120.200 -0.099 0.000 2.343 136 E HA 0.530 4.880 4.350 0.000 0.000 0.278 136 E C -1.351 175.205 176.600 -0.073 0.000 0.910 136 E CA -0.555 55.852 56.400 0.013 0.000 0.757 136 E CB 2.478 32.335 29.700 0.261 0.000 1.218 136 E HN 0.515 nan 8.360 nan 0.000 0.435 137 V N 3.911 123.807 119.914 -0.030 0.000 2.427 137 V HA 0.822 4.942 4.120 0.000 0.000 0.286 137 V C -0.386 175.717 176.094 0.015 0.000 1.034 137 V CA -0.389 61.835 62.300 -0.126 0.000 0.893 137 V CB 0.183 31.973 31.823 -0.055 0.000 0.982 137 V HN 0.749 nan 8.190 nan 0.000 0.452 138 F N 1.258 121.202 119.950 -0.010 0.000 2.693 138 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 138 F C -0.670 175.133 175.800 0.005 0.000 1.129 138 F CA -1.198 56.800 58.000 -0.002 0.000 0.948 138 F CB 1.368 40.367 39.000 -0.002 0.000 1.315 138 F HN 0.354 nan 8.300 nan 0.000 0.447 139 E N 2.305 122.674 120.200 0.283 0.000 2.191 139 E HA 0.667 5.017 4.350 0.000 0.000 0.278 139 E C -1.297 175.427 176.600 0.208 0.000 0.972 139 E CA -0.846 55.657 56.400 0.173 0.000 0.804 139 E CB 2.406 32.167 29.700 0.102 0.000 1.110 139 E HN 0.537 nan 8.360 nan 0.000 0.394 140 L N 3.185 124.510 121.223 0.170 0.000 2.385 140 L HA 0.368 4.708 4.340 0.000 0.000 0.273 140 L C -0.877 176.051 176.870 0.097 0.000 0.990 140 L CA -1.120 53.809 54.840 0.148 0.000 0.821 140 L CB 1.411 43.588 42.059 0.197 0.000 1.279 140 L HN 0.339 nan 8.230 nan 0.000 0.412 141 L N 4.167 125.433 121.223 0.073 0.000 2.315 141 L HA 0.231 4.571 4.340 0.000 0.000 0.283 141 L C 0.257 177.158 176.870 0.052 0.000 1.089 141 L CA 0.286 55.157 54.840 0.052 0.000 0.833 141 L CB 0.483 42.565 42.059 0.038 0.000 1.170 141 L HN 0.467 nan 8.230 nan 0.000 0.442 142 K N 7.609 128.035 120.400 0.043 0.000 2.297 142 K HA 0.366 4.686 4.320 0.000 0.000 0.286 142 K C -2.272 174.340 176.600 0.021 0.000 1.053 142 K CA -1.617 54.689 56.287 0.032 0.000 0.940 142 K CB 0.718 33.230 32.500 0.020 0.000 1.019 142 K HN 0.416 nan 8.250 nan 0.000 0.475 143 P HA 0.099 nan 4.420 nan 0.000 0.272 143 P C -2.297 175.007 177.300 0.006 0.000 1.240 143 P CA -1.244 61.864 63.100 0.014 0.000 0.791 143 P CB 0.187 31.895 31.700 0.014 0.000 0.978 144 P HA -0.049 nan 4.420 nan 0.000 0.225 144 P C 0.285 177.583 177.300 -0.002 0.000 1.148 144 P CA 1.314 64.415 63.100 0.001 0.000 0.779 144 P CB 0.168 31.869 31.700 0.002 0.000 0.780 145 S N -2.173 113.526 115.700 -0.001 0.000 2.592 145 S HA 0.587 5.057 4.470 0.000 0.000 0.275 145 S C 0.269 174.866 174.600 -0.004 0.000 1.169 145 S CA 0.107 58.304 58.200 -0.005 0.000 0.958 145 S CB 1.197 64.395 63.200 -0.004 0.000 1.095 145 S HN 0.216 nan 8.310 nan 0.000 0.471 146 G N 2.052 110.846 108.800 -0.010 0.000 2.901 146 G HA2 0.411 4.371 3.960 0.000 0.000 0.194 146 G HA3 0.411 4.371 3.960 0.000 0.000 0.194 146 G C 1.342 176.229 174.900 -0.021 0.000 1.020 146 G CA 0.674 45.768 45.100 -0.010 0.000 0.787 146 G HN 2.483 nan 8.290 nan 0.000 0.477 147 G N -0.494 108.288 108.800 -0.029 0.000 2.829 147 G HA2 -0.030 3.930 3.960 0.000 0.000 0.628 147 G HA3 -0.030 3.930 3.960 0.000 0.000 0.628 147 G C 0.790 175.667 174.900 -0.039 0.000 1.412 147 G CA -0.044 45.022 45.100 -0.057 0.000 0.864 147 G HN 1.092 nan 8.290 nan 0.000 0.544 148 L N 1.170 122.349 121.223 -0.074 0.000 2.291 148 L HA 0.313 4.653 4.340 0.000 0.000 0.214 148 L C 2.267 179.184 176.870 0.079 0.000 1.120 148 L CA 1.336 56.189 54.840 0.022 0.000 0.799 148 L CB -0.424 41.678 42.059 0.071 0.000 0.925 148 L HN 2.245 nan 8.230 nan 0.000 0.446 149 G N 0.378 109.157 108.800 -0.035 0.000 2.270 149 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 149 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 149 G C -0.220 174.789 174.900 0.182 0.000 1.079 149 G CA 0.011 45.144 45.100 0.055 0.000 0.807 149 G HN 0.314 nan 8.290 nan 0.000 0.492 150 F N -1.226 118.747 119.950 0.038 0.000 2.711 150 F HA 0.886 5.414 4.527 0.001 0.000 0.313 150 F C -0.097 175.723 175.800 0.032 0.000 1.141 150 F CA -1.054 56.969 58.000 0.038 0.000 0.941 150 F CB 0.901 39.932 39.000 0.052 0.000 1.349 150 F HN 0.594 nan 8.300 nan 0.000 0.464 151 S N 0.822 116.684 115.700 0.269 0.000 2.648 151 S HA 0.929 5.399 4.470 0.000 0.000 0.305 151 S C -0.802 173.961 174.600 0.272 0.000 1.094 151 S CA -0.152 58.139 58.200 0.152 0.000 0.983 151 S CB 1.679 64.935 63.200 0.093 0.000 1.101 151 S HN 1.822 nan 8.310 nan 0.000 0.514 152 V N -1.314 118.711 119.914 0.184 0.000 3.130 152 V HA 0.980 5.100 4.120 0.000 0.000 0.310 152 V C -0.564 175.610 176.094 0.134 0.000 1.158 152 V CA -0.764 61.651 62.300 0.191 0.000 1.029 152 V CB 1.194 33.142 31.823 0.209 0.000 1.057 152 V HN 1.426 nan 8.190 nan 0.000 0.436 153 V N -0.736 119.257 119.914 0.132 0.000 2.962 153 V HA 1.009 5.129 4.120 0.000 0.000 0.313 153 V C 0.433 176.579 176.094 0.087 0.000 1.099 153 V CA -0.120 62.228 62.300 0.080 0.000 0.971 153 V CB 1.326 33.176 31.823 0.045 0.000 1.028 153 V HN 1.513 nan 8.190 nan 0.000 0.430 154 G N 2.083 110.850 108.800 -0.056 0.000 2.356 154 G HA2 0.654 4.614 3.960 0.000 0.000 0.298 154 G HA3 0.654 4.614 3.960 0.000 0.000 0.298 154 G C -0.938 173.970 174.900 0.014 0.000 1.145 154 G CA -0.668 44.400 45.100 -0.054 0.000 0.850 154 G HN 0.782 nan 8.290 nan 0.000 0.487 155 L N 1.404 122.723 121.223 0.160 0.000 2.386 155 L HA 0.510 4.850 4.340 0.000 0.000 0.271 155 L C 0.424 177.498 176.870 0.339 0.000 0.993 155 L CA -1.236 53.698 54.840 0.157 0.000 0.819 155 L CB 2.261 44.312 42.059 -0.014 0.000 1.294 155 L HN 0.450 nan 8.230 nan 0.000 0.414 156 R N 1.123 121.774 120.500 0.251 0.000 2.308 156 R HA 0.464 4.804 4.340 0.000 0.000 0.305 156 R C 0.244 176.651 176.300 0.179 0.000 1.053 156 R CA -0.037 56.197 56.100 0.224 0.000 0.957 156 R CB 1.544 31.904 30.300 0.099 0.000 1.022 156 R HN 0.871 nan 8.270 nan 0.000 0.461 157 S N 1.462 117.167 115.700 0.009 0.000 2.521 157 S HA 0.501 4.971 4.470 0.000 0.000 0.278 157 S C -0.246 174.267 174.600 -0.145 0.000 1.140 157 S CA -0.395 57.593 58.200 -0.353 0.000 1.028 157 S CB 0.562 63.324 63.200 -0.731 0.000 1.203 157 S HN 0.825 nan 8.310 nan 0.000 0.491 163 L N 0.476 121.800 121.223 0.168 0.000 2.342 163 L HA 0.961 5.301 4.340 0.000 0.000 0.271 163 L C 0.156 177.137 176.870 0.186 0.000 1.008 163 L CA -0.221 54.745 54.840 0.210 0.000 0.818 163 L CB 1.821 43.966 42.059 0.143 0.000 1.296 163 L HN 0.809 nan 8.230 nan 0.000 0.427 164 G N 3.239 112.136 108.800 0.161 0.000 2.571 164 G HA2 0.625 4.585 3.960 0.000 0.000 0.304 164 G HA3 0.625 4.585 3.960 0.000 0.000 0.304 164 G C -1.590 173.177 174.900 -0.221 0.000 1.314 164 G CA -0.466 44.542 45.100 -0.153 0.000 0.975 164 G HN 0.433 nan 8.290 nan 0.000 0.485 165 I N 1.159 121.488 120.570 -0.403 0.000 2.339 165 I HA 0.562 4.732 4.170 0.000 0.000 0.290 165 I C -0.883 174.959 176.117 -0.458 0.000 0.994 165 I CA -0.919 60.244 61.300 -0.228 0.000 1.191 165 I CB 0.092 38.042 38.000 -0.083 0.000 1.343 165 I HN 0.434 nan 8.210 nan 0.000 0.458 166 F N 3.434 123.342 119.950 -0.070 0.000 2.495 166 F HA 0.615 5.142 4.527 -0.001 0.000 0.327 166 F C 0.308 176.099 175.800 -0.016 0.000 1.103 166 F CA -0.950 57.003 58.000 -0.078 0.000 0.949 166 F CB 1.788 40.717 39.000 -0.118 0.000 1.142 166 F HN 0.205 nan 8.300 nan 0.000 0.457 167 V N 2.668 122.650 119.914 0.112 0.000 2.637 167 V HA 0.096 4.216 4.120 0.000 0.000 0.296 167 V C 0.325 176.487 176.094 0.113 0.000 1.046 167 V CA 0.234 62.577 62.300 0.073 0.000 1.066 167 V CB 1.076 32.828 31.823 -0.119 0.000 0.968 167 V HN 0.899 nan 8.190 nan 0.000 0.483 168 Q N 2.186 122.070 119.800 0.139 0.000 2.606 168 Q HA 0.239 4.579 4.340 0.000 0.000 0.215 168 Q C 0.299 176.351 176.000 0.088 0.000 0.908 168 Q CA 0.339 56.203 55.803 0.100 0.000 0.908 168 Q CB 0.626 29.419 28.738 0.091 0.000 1.120 168 Q HN 0.896 nan 8.270 nan 0.000 0.628 169 E N 0.110 120.381 120.200 0.117 0.000 2.373 169 E HA 0.397 4.747 4.350 0.000 0.000 0.251 169 E C -1.225 175.449 176.600 0.123 0.000 0.923 169 E CA -0.138 56.316 56.400 0.090 0.000 0.798 169 E CB 1.491 31.230 29.700 0.064 0.000 1.303 169 E HN 0.358 nan 8.360 nan 0.000 0.412 170 I N 2.844 123.477 120.570 0.106 0.000 2.416 170 I HA 0.042 4.213 4.170 0.000 0.000 0.288 170 I C 0.551 176.697 176.117 0.049 0.000 1.051 170 I CA -0.067 61.313 61.300 0.132 0.000 1.375 170 I CB 0.815 38.890 38.000 0.126 0.000 1.407 170 I HN 0.414 nan 8.210 nan 0.000 0.516 171 Q N 6.118 125.957 119.800 0.066 0.000 2.304 171 Q HA 0.090 4.430 4.340 0.000 0.000 0.260 171 Q C -0.086 175.848 176.000 -0.110 0.000 0.965 171 Q CA -0.340 55.458 55.803 -0.008 0.000 0.898 171 Q CB 0.894 29.648 28.738 0.028 0.000 1.196 171 Q HN 0.534 nan 8.270 nan 0.000 0.402 172 E N 2.314 122.380 120.200 -0.224 0.000 2.376 172 E HA 0.173 4.523 4.350 0.000 0.000 0.266 172 E C 0.461 176.994 176.600 -0.112 0.000 1.009 172 E CA 1.045 57.198 56.400 -0.410 0.000 0.902 172 E CB 0.176 29.693 29.700 -0.304 0.000 0.972 172 E HN 0.894 nan 8.360 nan 0.000 0.439 173 G N 3.053 111.900 108.800 0.079 0.000 2.195 173 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 173 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 173 G C 0.265 175.257 174.900 0.154 0.000 0.984 173 G CA 0.319 45.512 45.100 0.154 0.000 0.633 173 G HN 0.857 nan 8.290 nan 0.000 0.525 174 S N -0.370 115.433 115.700 0.171 0.000 2.614 174 S HA 0.587 5.057 4.470 0.000 0.000 0.265 174 S C 1.648 176.335 174.600 0.144 0.000 1.303 174 S CA 0.152 58.436 58.200 0.140 0.000 1.000 174 S CB 1.893 65.180 63.200 0.146 0.000 0.935 174 S HN 0.822 nan 8.310 nan 0.000 0.551 175 V N 1.899 121.880 119.914 0.112 0.000 2.287 175 V HA -0.199 3.921 4.120 0.000 0.000 0.248 175 V C 3.014 179.177 176.094 0.115 0.000 1.053 175 V CA 2.435 64.792 62.300 0.096 0.000 1.027 175 V CB -1.863 30.013 31.823 0.088 0.000 0.646 175 V HN 1.020 nan 8.190 nan 0.000 0.447 176 A N -0.963 121.967 122.820 0.183 0.000 1.908 176 A HA -0.301 4.019 4.320 0.000 0.000 0.218 176 A C 2.269 179.936 177.584 0.138 0.000 1.181 176 A CA 2.119 54.277 52.037 0.201 0.000 0.627 176 A CB -0.903 18.312 19.000 0.358 0.000 0.818 176 A HN 0.749 nan 8.150 nan 0.000 0.445 177 H N -0.965 118.144 119.070 0.065 0.000 2.357 177 H HA -0.037 4.520 4.556 0.002 0.000 0.301 177 H C 2.049 177.381 175.328 0.005 0.000 1.082 177 H CA 1.265 57.332 56.048 0.031 0.000 1.342 177 H CB 0.050 29.835 29.762 0.039 0.000 1.389 177 H HN 0.246 nan 8.280 nan 0.000 0.511 178 R N 0.720 121.149 120.500 -0.117 0.000 2.115 178 R HA -0.090 4.250 4.340 0.000 0.000 0.226 178 R C 1.960 178.172 176.300 -0.146 0.000 1.100 178 R CA 1.211 57.201 56.100 -0.185 0.000 0.980 178 R CB -0.837 29.431 30.300 -0.054 0.000 0.875 178 R HN 0.562 nan 8.270 nan 0.000 0.445 179 D N -0.625 119.718 120.400 -0.094 0.000 2.178 179 D HA -0.128 4.512 4.640 0.000 0.000 0.201 179 D C 1.247 177.440 176.300 -0.178 0.000 0.980 179 D CA 2.044 55.973 54.000 -0.119 0.000 0.842 179 D CB 0.034 40.775 40.800 -0.099 0.000 0.948 179 D HN 0.332 nan 8.370 nan 0.000 0.472 180 G N -0.167 108.526 108.800 -0.179 0.000 2.284 180 G HA2 -0.433 3.527 3.960 0.000 0.000 0.261 180 G HA3 -0.433 3.527 3.960 0.000 0.000 0.261 180 G C 1.403 176.196 174.900 -0.179 0.000 0.997 180 G CA 0.592 45.585 45.100 -0.178 0.000 0.621 180 G HN 0.422 nan 8.290 nan 0.000 0.534 181 R N -0.757 119.573 120.500 -0.283 0.000 2.066 181 R HA 0.303 4.643 4.340 0.000 0.000 0.224 181 R C 1.358 177.534 176.300 -0.207 0.000 1.122 181 R CA 0.618 56.501 56.100 -0.361 0.000 0.974 181 R CB -0.133 29.673 30.300 -0.824 0.000 0.871 181 R HN 0.392 nan 8.270 nan 0.000 0.435 182 L N 2.024 123.157 121.223 -0.150 0.000 2.453 182 L HA 0.080 4.420 4.340 0.000 0.000 0.272 182 L C -0.502 176.354 176.870 -0.022 0.000 1.182 182 L CA 0.980 55.835 54.840 0.026 0.000 0.858 182 L CB 0.476 42.543 42.059 0.014 0.000 1.120 182 L HN -0.035 nan 8.230 nan 0.000 0.474 183 K N 3.265 123.657 120.400 -0.012 0.000 2.435 183 K HA 0.299 4.619 4.320 0.000 0.000 0.251 183 K C -1.129 175.467 176.600 -0.007 0.000 0.954 183 K CA -0.941 55.345 56.287 -0.003 0.000 0.820 183 K CB 1.878 34.386 32.500 0.013 0.000 1.292 183 K HN 0.641 nan 8.250 nan 0.000 0.436 184 E N 0.673 120.880 120.200 0.012 0.000 2.452 184 E HA -0.088 4.262 4.350 0.000 0.000 0.261 184 E C -0.658 175.967 176.600 0.042 0.000 0.987 184 E CA 1.197 57.613 56.400 0.027 0.000 0.926 184 E CB 0.209 29.927 29.700 0.031 0.000 0.934 184 E HN 0.669 nan 8.360 nan 0.000 0.452 185 T N 1.472 116.071 114.554 0.075 0.000 5.994 185 T HA -0.152 4.198 4.350 0.000 0.000 0.274 185 T C -0.460 174.364 174.700 0.207 0.000 2.193 185 T CA 0.970 63.142 62.100 0.121 0.000 3.720 185 T CB -1.166 67.738 68.868 0.061 0.000 0.819 185 T HN 0.655 nan 8.240 nan 0.000 0.963 186 D N 1.726 122.189 120.400 0.104 0.000 2.362 186 D HA 0.397 5.037 4.640 0.000 0.000 0.242 186 D C 0.392 176.667 176.300 -0.042 0.000 1.132 186 D CA 0.011 54.042 54.000 0.050 0.000 0.907 186 D CB 0.547 41.347 40.800 0.000 0.000 1.195 186 D HN 0.460 nan 8.370 nan 0.000 0.429 187 Q N 0.964 120.652 119.800 -0.188 0.000 2.293 187 Q HA 0.405 4.745 4.340 0.000 0.000 0.261 187 Q C -0.771 175.030 176.000 -0.332 0.000 0.960 187 Q CA -0.747 54.745 55.803 -0.518 0.000 0.882 187 Q CB 1.034 29.330 28.738 -0.736 0.000 1.275 187 Q HN 0.393 nan 8.270 nan 0.000 0.445 188 I N 5.815 126.198 120.570 -0.313 0.000 2.347 188 I HA -0.035 4.135 4.170 0.000 0.000 0.294 188 I C 0.839 176.840 176.117 -0.193 0.000 1.090 188 I CA 0.118 61.295 61.300 -0.206 0.000 1.314 188 I CB 0.519 38.449 38.000 -0.118 0.000 1.423 188 I HN 0.685 nan 8.210 nan 0.000 0.503 189 L N 5.808 126.931 121.223 -0.167 0.000 2.202 189 L HA 0.330 4.670 4.340 0.000 0.000 0.205 189 L C 1.032 177.845 176.870 -0.096 0.000 1.083 189 L CA 0.340 55.104 54.840 -0.127 0.000 0.790 189 L CB -0.246 41.748 42.059 -0.109 0.000 0.942 189 L HN 0.671 nan 8.230 nan 0.000 0.452 190 A N 0.188 122.947 122.820 -0.103 0.000 2.539 190 A HA 0.778 5.098 4.320 0.000 0.000 0.296 190 A C -1.119 176.418 177.584 -0.078 0.000 1.073 190 A CA -0.375 51.614 52.037 -0.079 0.000 0.700 190 A CB 1.742 20.697 19.000 -0.076 0.000 1.296 190 A HN 0.067 nan 8.150 nan 0.000 0.405 191 I N 1.722 122.260 120.570 -0.053 0.000 2.468 191 I HA 0.284 4.454 4.170 0.000 0.000 0.285 191 I C -0.328 175.771 176.117 -0.031 0.000 1.039 191 I CA -0.741 60.536 61.300 -0.039 0.000 1.074 191 I CB 1.746 39.734 38.000 -0.019 0.000 1.228 191 I HN 0.682 nan 8.210 nan 0.000 0.436 192 N N 5.045 123.726 118.700 -0.031 0.000 2.708 192 N HA -0.228 4.512 4.740 0.000 0.000 0.251 192 N C 1.007 176.503 175.510 -0.023 0.000 1.017 192 N CA 1.456 54.493 53.050 -0.022 0.000 0.742 192 N CB -0.700 37.780 38.487 -0.012 0.000 0.943 192 N HN 1.219 nan 8.380 nan 0.000 0.539 193 G N -1.165 107.616 108.800 -0.031 0.000 2.225 193 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 193 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 193 G C -0.047 174.837 174.900 -0.026 0.000 0.988 193 G CA 0.415 45.498 45.100 -0.028 0.000 0.625 193 G HN 0.521 nan 8.290 nan 0.000 0.527 194 Q N 1.097 120.881 119.800 -0.026 0.000 2.323 194 Q HA 0.634 4.974 4.340 0.000 0.000 0.257 194 Q C 0.557 176.540 176.000 -0.029 0.000 1.022 194 Q CA 0.296 56.085 55.803 -0.023 0.000 0.919 194 Q CB 1.309 30.036 28.738 -0.019 0.000 1.220 194 Q HN 0.729 nan 8.270 nan 0.000 0.427 195 A N 3.840 126.644 122.820 -0.026 0.000 2.450 195 A HA 0.179 4.499 4.320 0.000 0.000 0.255 195 A C 0.030 177.599 177.584 -0.024 0.000 1.096 195 A CA -0.340 51.680 52.037 -0.029 0.000 0.778 195 A CB 0.142 19.127 19.000 -0.024 0.000 1.031 195 A HN 0.857 nan 8.150 nan 0.000 0.494 196 L N 3.583 124.787 121.223 -0.031 0.000 2.533 196 L HA 0.075 4.415 4.340 0.000 0.000 0.239 196 L C 0.652 177.517 176.870 -0.009 0.000 1.376 196 L CA -0.236 54.591 54.840 -0.022 0.000 1.240 196 L CB -1.438 40.600 42.059 -0.035 0.000 1.487 196 L HN 0.836 nan 8.230 nan 0.000 0.419 197 D N -0.202 120.197 120.400 -0.002 0.000 2.440 197 D HA 0.210 4.850 4.640 0.000 0.000 0.269 197 D C 1.405 177.716 176.300 0.018 0.000 1.249 197 D CA 0.679 54.684 54.000 0.009 0.000 1.055 197 D CB 1.323 42.126 40.800 0.004 0.000 1.104 197 D HN 0.536 nan 8.370 nan 0.000 0.561 198 Q N -1.457 118.356 119.800 0.023 0.000 2.364 198 Q HA -0.124 4.216 4.340 0.000 0.000 0.209 198 Q C 2.164 178.177 176.000 0.021 0.000 0.977 198 Q CA 2.133 57.953 55.803 0.028 0.000 0.885 198 Q CB -1.693 27.062 28.738 0.027 0.000 0.941 198 Q HN 0.773 nan 8.270 nan 0.000 0.464 199 T N -0.243 114.319 114.554 0.014 0.000 2.822 199 T HA -0.012 4.338 4.350 0.000 0.000 0.270 199 T C 1.025 175.730 174.700 0.008 0.000 1.064 199 T CA 1.113 63.219 62.100 0.009 0.000 1.131 199 T CB -0.850 68.020 68.868 0.003 0.000 0.858 199 T HN 0.935 nan 8.240 nan 0.000 0.483 200 I N -1.156 119.421 120.570 0.012 0.000 2.656 200 I HA 0.537 4.707 4.170 0.000 0.000 0.292 200 I C -0.118 176.010 176.117 0.019 0.000 1.144 200 I CA -1.249 60.056 61.300 0.008 0.000 1.038 200 I CB 2.050 40.050 38.000 0.000 0.000 1.244 200 I HN -0.087 nan 8.210 nan 0.000 0.420 201 T N 2.075 116.634 114.554 0.009 0.000 2.791 201 T HA -0.006 4.344 4.350 0.000 0.000 0.323 201 T C 1.365 176.077 174.700 0.021 0.000 1.082 201 T CA 1.231 63.338 62.100 0.012 0.000 1.084 201 T CB 0.334 69.174 68.868 -0.045 0.000 0.992 201 T HN 0.942 nan 8.240 nan 0.000 0.547 202 H N 1.039 120.121 119.070 0.020 0.000 2.423 202 H HA 0.048 4.604 4.556 -0.001 0.000 0.297 202 H C 2.098 177.435 175.328 0.015 0.000 1.075 202 H CA 1.641 57.702 56.048 0.021 0.000 1.342 202 H CB -0.221 29.562 29.762 0.035 0.000 1.395 202 H HN 0.691 nan 8.280 nan 0.000 0.530 203 Q N -0.074 119.394 119.800 -0.554 0.000 2.167 203 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 203 Q C 2.808 178.728 176.000 -0.134 0.000 0.970 203 Q CA 1.613 57.220 55.803 -0.326 0.000 0.855 203 Q CB -0.139 28.392 28.738 -0.345 0.000 0.911 203 Q HN 0.894 nan 8.270 nan 0.000 0.438 204 Q N 0.636 120.375 119.800 -0.101 0.000 2.119 204 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 204 Q C 2.127 178.110 176.000 -0.028 0.000 0.972 204 Q CA 1.483 57.255 55.803 -0.051 0.000 0.847 204 Q CB -0.835 27.882 28.738 -0.035 0.000 0.903 204 Q HN 0.518 nan 8.270 nan 0.000 0.433 205 A N 0.665 123.479 122.820 -0.011 0.000 1.883 205 A HA -0.085 4.235 4.320 0.000 0.000 0.217 205 A C 2.378 179.965 177.584 0.005 0.000 1.186 205 A CA 1.646 53.687 52.037 0.007 0.000 0.624 205 A CB -0.479 18.541 19.000 0.034 0.000 0.822 205 A HN 0.645 nan 8.150 nan 0.000 0.444 206 I N -0.759 119.814 120.570 0.005 0.000 2.179 206 I HA -0.231 3.939 4.170 0.000 0.000 0.242 206 I C 2.816 178.918 176.117 -0.025 0.000 1.088 206 I CA 1.557 62.856 61.300 -0.002 0.000 1.357 206 I CB -0.301 37.701 38.000 0.002 0.000 1.051 206 I HN 0.380 nan 8.210 nan 0.000 0.409 207 S N 0.799 116.480 115.700 -0.032 0.000 2.370 207 S HA -0.173 4.297 4.470 0.000 0.000 0.226 207 S C 2.073 176.656 174.600 -0.027 0.000 1.033 207 S CA 1.413 59.593 58.200 -0.033 0.000 1.011 207 S CB -0.360 62.819 63.200 -0.035 0.000 0.852 207 S HN 0.313 nan 8.310 nan 0.000 0.457 208 I N 1.048 121.605 120.570 -0.022 0.000 2.142 208 I HA -0.206 3.964 4.170 0.000 0.000 0.240 208 I C 2.299 178.405 176.117 -0.017 0.000 1.078 208 I CA 1.219 62.508 61.300 -0.017 0.000 1.343 208 I CB -0.401 37.592 38.000 -0.012 0.000 1.046 208 I HN 0.302 nan 8.210 nan 0.000 0.405 209 L N 0.006 121.219 121.223 -0.017 0.000 1.990 209 L HA -0.315 4.025 4.340 0.000 0.000 0.213 209 L C 2.722 179.563 176.870 -0.049 0.000 1.072 209 L CA 1.713 56.538 54.840 -0.025 0.000 0.755 209 L CB -0.675 41.365 42.059 -0.032 0.000 0.889 209 L HN 0.333 nan 8.230 nan 0.000 0.432 210 Q N -0.616 119.151 119.800 -0.055 0.000 2.084 210 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 210 Q C 2.396 178.372 176.000 -0.041 0.000 0.978 210 Q CA 1.682 57.450 55.803 -0.059 0.000 0.844 210 Q CB -0.038 28.668 28.738 -0.053 0.000 0.898 210 Q HN 0.271 nan 8.270 nan 0.000 0.426 211 K N 0.005 120.387 120.400 -0.030 0.000 2.366 211 K HA 0.194 4.514 4.320 0.000 0.000 0.198 211 K C 0.628 177.218 176.600 -0.017 0.000 1.044 211 K CA 0.454 56.728 56.287 -0.022 0.000 0.973 211 K CB -0.133 32.355 32.500 -0.019 0.000 0.767 211 K HN 0.371 nan 8.250 nan 0.000 0.475 212 A N 1.641 124.451 122.820 -0.016 0.000 2.520 212 A HA 0.351 4.671 4.320 0.000 0.000 0.245 212 A C 0.136 177.716 177.584 -0.007 0.000 1.072 212 A CA 0.250 52.282 52.037 -0.008 0.000 0.761 212 A CB 0.006 19.004 19.000 -0.003 0.000 1.004 212 A HN 0.225 nan 8.150 nan 0.000 0.499 213 K N 1.707 122.106 120.400 -0.002 0.000 2.208 213 K HA 0.489 4.809 4.320 0.000 0.000 0.247 213 K C 0.309 176.913 176.600 0.007 0.000 0.953 213 K CA -0.116 56.171 56.287 0.000 0.000 0.837 213 K CB 0.910 33.409 32.500 -0.001 0.000 1.131 213 K HN 0.795 nan 8.250 nan 0.000 0.431 214 D N -0.487 119.919 120.400 0.010 0.000 3.685 214 D HA -0.211 4.429 4.640 0.000 0.000 0.152 214 D C -0.538 175.776 176.300 0.024 0.000 0.966 214 D CA 1.385 55.394 54.000 0.015 0.000 1.085 214 D CB -1.026 39.781 40.800 0.012 0.000 0.521 214 D HN 0.592 nan 8.370 nan 0.000 0.543 215 T N 1.108 115.676 114.554 0.024 0.000 2.743 215 T HA 0.406 4.756 4.350 0.000 0.000 0.290 215 T C 0.119 174.838 174.700 0.031 0.000 0.908 215 T CA -0.336 61.784 62.100 0.032 0.000 1.092 215 T CB 0.725 69.610 68.868 0.029 0.000 0.882 215 T HN 0.307 nan 8.240 nan 0.000 0.531 216 V N 4.762 124.702 119.914 0.043 0.000 2.394 216 V HA 0.346 4.466 4.120 0.000 0.000 0.282 216 V C -0.031 176.083 176.094 0.034 0.000 1.031 216 V CA -0.735 61.587 62.300 0.037 0.000 0.881 216 V CB 1.538 33.391 31.823 0.050 0.000 0.982 216 V HN 0.888 nan 8.190 nan 0.000 0.451 217 Q N 6.165 125.967 119.800 0.004 0.000 2.331 217 Q HA 0.535 4.875 4.340 0.000 0.000 0.257 217 Q C -1.502 174.450 176.000 -0.081 0.000 0.957 217 Q CA -0.458 55.327 55.803 -0.030 0.000 0.923 217 Q CB 1.198 29.918 28.738 -0.030 0.000 1.212 217 Q HN 0.759 nan 8.270 nan 0.000 0.443 218 L N 4.009 125.127 121.223 -0.174 0.000 2.317 218 L HA 0.575 4.915 4.340 0.000 0.000 0.281 218 L C -0.680 175.961 176.870 -0.382 0.000 1.024 218 L CA -1.144 53.539 54.840 -0.262 0.000 0.810 218 L CB 1.897 43.769 42.059 -0.311 0.000 1.240 218 L HN 0.406 nan 8.230 nan 0.000 0.427 219 V N 4.089 123.839 119.914 -0.274 0.000 2.435 219 V HA 0.493 4.613 4.120 0.000 0.000 0.290 219 V C -0.100 175.839 176.094 -0.258 0.000 1.030 219 V CA -0.516 61.629 62.300 -0.259 0.000 0.881 219 V CB 2.046 33.773 31.823 -0.159 0.000 0.983 219 V HN 0.394 nan 8.190 nan 0.000 0.445 220 I N 3.045 123.463 120.570 -0.254 0.000 2.689 220 I HA 0.804 4.974 4.170 0.000 0.000 0.299 220 I C 0.146 176.203 176.117 -0.101 0.000 1.059 220 I CA -0.945 60.243 61.300 -0.186 0.000 1.055 220 I CB 1.989 39.886 38.000 -0.172 0.000 1.243 220 I HN 0.727 nan 8.210 nan 0.000 0.425 221 A N 3.886 126.661 122.820 -0.076 0.000 2.342 221 A HA 0.667 4.987 4.320 0.000 0.000 0.323 221 A C -0.276 177.327 177.584 0.032 0.000 1.125 221 A CA -0.719 51.307 52.037 -0.018 0.000 0.785 221 A CB 1.239 20.225 19.000 -0.023 0.000 1.221 221 A HN 0.514 nan 8.150 nan 0.000 0.463 222 R N 1.625 122.176 120.500 0.085 0.000 2.296 222 R HA 0.504 4.844 4.340 0.000 0.000 0.323 222 R C 0.965 177.324 176.300 0.099 0.000 1.067 222 R CA 0.992 57.153 56.100 0.102 0.000 0.946 222 R CB -0.718 29.663 30.300 0.134 0.000 0.991 222 R HN 2.832 nan 8.270 nan 0.000 0.448 223 G N 1.647 110.507 108.800 0.100 0.000 2.741 223 G HA2 0.011 3.971 3.960 0.000 0.000 0.222 223 G HA3 0.011 3.971 3.960 0.000 0.000 0.222 223 G C 0.215 175.230 174.900 0.191 0.000 1.364 223 G CA -0.091 45.078 45.100 0.116 0.000 0.866 223 G HN 1.323 nan 8.290 nan 0.000 0.555 224 S N -1.544 114.257 115.700 0.168 0.000 2.753 224 S HA 0.951 5.421 4.470 0.000 0.000 0.302 224 S C -0.025 174.701 174.600 0.210 0.000 1.104 224 S CA -0.332 58.006 58.200 0.230 0.000 0.968 224 S CB 1.006 64.148 63.200 -0.097 0.000 1.278 224 S HN 1.321 nan 8.310 nan 0.000 0.549 225 L N 0.247 121.649 121.223 0.298 0.000 2.333 225 L HA 0.438 4.778 4.340 0.000 0.000 0.263 225 L C -1.943 175.010 176.870 0.139 0.000 1.014 225 L CA -1.820 53.149 54.840 0.215 0.000 0.820 225 L CB 2.275 44.480 42.059 0.244 0.000 1.352 225 L HN 0.399 nan 8.230 nan 0.000 0.421 226 P HA -0.190 nan 4.420 nan 0.000 0.218 226 P C 0.977 178.265 177.300 -0.020 0.000 1.146 226 P CA 1.259 64.369 63.100 0.016 0.000 0.813 226 P CB 0.197 31.900 31.700 0.004 0.000 0.778 227 Q N -1.904 117.854 119.800 -0.070 0.000 2.135 227 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 227 Q C 1.439 177.285 176.000 -0.256 0.000 0.981 227 Q CA 1.389 57.069 55.803 -0.205 0.000 0.856 227 Q CB -0.680 27.833 28.738 -0.376 0.000 0.902 227 Q HN 0.406 nan 8.270 nan 0.000 0.425 228 Y N -2.359 117.929 120.300 -0.021 0.000 2.529 228 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 228 Y C 1.400 177.239 175.900 -0.102 0.000 1.177 228 Y CA 0.290 58.352 58.100 -0.063 0.000 1.305 228 Y CB 0.143 38.519 38.460 -0.140 0.000 1.047 228 Y HN 0.019 nan 8.280 nan 0.000 0.522 229 Y N -2.030 118.285 120.300 0.025 0.000 2.458 229 Y HA 0.132 4.682 4.550 0.000 0.000 0.256 229 Y C 0.991 176.882 175.900 -0.015 0.000 1.159 229 Y CA -1.405 56.690 58.100 -0.008 0.000 1.261 229 Y CB -0.645 37.806 38.460 -0.015 0.000 1.119 229 Y HN -0.208 nan 8.280 nan 0.000 0.524 230 K N 0.473 120.861 120.400 -0.021 0.000 2.185 230 K HA 0.559 4.879 4.320 0.000 0.000 0.271 230 K C -0.141 176.451 176.600 -0.014 0.000 1.013 230 K CA -0.147 56.126 56.287 -0.023 0.000 0.943 230 K CB 1.711 34.189 32.500 -0.036 0.000 0.998 230 K HN 0.172 nan 8.250 nan 0.000 0.468 231 V N 0.000 119.907 119.914 -0.012 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 231 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556