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 2x1w_1_C DATA FIRST_RESID 119 DATA SEQUENCE LKSIDNEWRK TQcMPREVAI DVGKEFGVAT NTFFKPPCVS VYRcGGCcNS DATA SEQUENCE EGLQcMNTST SYLSKTLFEI TVPLSQGPKP VTISFANHTS cRcMSKL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L C 0.000 176.911 176.870 0.069 0.000 1.165 119 L CA 0.000 54.877 54.840 0.062 0.000 0.813 119 L CB 0.000 42.089 42.059 0.050 0.000 0.961 120 K N 2.156 122.586 120.400 0.050 0.000 2.148 120 K HA 0.102 4.422 4.320 0.001 0.000 0.204 120 K C 2.091 178.723 176.600 0.054 0.000 1.050 120 K CA 1.794 58.110 56.287 0.048 0.000 0.942 120 K CB -0.095 32.424 32.500 0.033 0.000 0.724 120 K HN 0.716 nan 8.250 nan 0.000 0.446 121 S N 0.240 115.966 115.700 0.044 0.000 2.501 121 S HA 0.064 4.535 4.470 0.001 0.000 0.220 121 S C 2.042 176.663 174.600 0.036 0.000 0.997 121 S CA 0.100 58.319 58.200 0.033 0.000 0.919 121 S CB -0.308 62.901 63.200 0.015 0.000 0.778 121 S HN 0.170 nan 8.310 nan 0.000 0.523 122 I N 2.288 122.895 120.570 0.062 0.000 2.333 122 I HA -0.088 4.083 4.170 0.001 0.000 0.246 122 I C 2.673 178.919 176.117 0.215 0.000 1.106 122 I CA 1.377 62.721 61.300 0.074 0.000 1.411 122 I CB -0.472 37.598 38.000 0.116 0.000 1.082 122 I HN 0.346 nan 8.210 nan 0.000 0.420 123 D N 1.662 122.209 120.400 0.245 0.000 2.123 123 D HA -0.264 4.376 4.640 0.001 0.000 0.196 123 D C 1.795 178.224 176.300 0.215 0.000 0.992 123 D CA 1.690 55.856 54.000 0.276 0.000 0.833 123 D CB -0.132 40.756 40.800 0.146 0.000 0.954 123 D HN 0.222 nan 8.370 nan 0.000 0.455 124 N N 0.363 119.137 118.700 0.124 0.000 2.149 124 N HA -0.183 4.557 4.740 0.001 0.000 0.188 124 N C 1.634 177.188 175.510 0.072 0.000 1.019 124 N CA 1.231 54.331 53.050 0.083 0.000 0.857 124 N CB -0.093 38.422 38.487 0.047 0.000 0.997 124 N HN 0.132 nan 8.380 nan 0.000 0.426 125 E N -0.666 119.558 120.200 0.039 0.000 2.106 125 E HA -0.100 4.251 4.350 0.001 0.000 0.192 125 E C 1.535 178.113 176.600 -0.037 0.000 0.984 125 E CA 0.923 57.291 56.400 -0.052 0.000 0.806 125 E CB -0.218 29.378 29.700 -0.173 0.000 0.750 125 E HN 0.430 nan 8.360 nan 0.000 0.458 126 W N 0.784 122.086 121.300 0.003 0.000 2.379 126 W HA -0.069 4.591 4.660 0.001 0.000 0.307 126 W C 2.378 178.900 176.519 0.005 0.000 1.200 126 W CA 1.234 58.581 57.345 0.003 0.000 1.297 126 W CB -0.695 28.767 29.460 0.003 0.000 1.140 126 W HN 0.160 nan 8.180 nan 0.000 0.507 127 R N 0.950 121.595 120.500 0.242 0.000 2.105 127 R HA -0.165 4.175 4.340 0.001 0.000 0.239 127 R C 2.003 178.361 176.300 0.096 0.000 1.135 127 R CA 1.518 57.702 56.100 0.140 0.000 0.967 127 R CB -0.218 30.144 30.300 0.103 0.000 0.861 127 R HN 0.046 nan 8.270 nan 0.000 0.442 128 K N -0.874 119.571 120.400 0.075 0.000 2.361 128 K HA -0.004 4.316 4.320 0.001 0.000 0.196 128 K C 1.263 177.886 176.600 0.037 0.000 1.039 128 K CA 1.353 57.667 56.287 0.045 0.000 1.001 128 K CB 0.565 33.079 32.500 0.024 0.000 0.795 128 K HN 0.311 nan 8.250 nan 0.000 0.495 129 T N -1.550 113.031 114.554 0.044 0.000 3.085 129 T HA 0.019 4.370 4.350 0.001 0.000 0.264 129 T C 0.570 175.307 174.700 0.062 0.000 1.019 129 T CA -0.636 61.482 62.100 0.030 0.000 0.910 129 T CB -0.000 68.860 68.868 -0.013 0.000 1.059 129 T HN 0.149 nan 8.240 nan 0.000 0.542 130 Q N 0.583 120.437 119.800 0.089 0.000 2.454 130 Q HA 0.230 4.570 4.340 0.001 0.000 0.247 130 Q C 0.120 176.161 176.000 0.068 0.000 1.028 130 Q CA -0.742 55.119 55.803 0.096 0.000 0.910 130 Q CB 0.377 29.172 28.738 0.096 0.000 1.276 130 Q HN 0.304 nan 8.270 nan 0.000 0.489 131 c N 5.910 124.546 118.600 0.062 0.000 2.648 131 c HA 0.423 4.994 4.570 0.001 0.000 0.406 131 c C -0.039 174.081 174.090 0.049 0.000 1.406 131 c CA -0.093 56.265 56.329 0.050 0.000 1.610 131 c CB -2.029 40.505 42.510 0.040 0.000 2.451 131 c HN 0.869 nan 8.230 nan 0.000 0.608 132 M N 5.440 125.075 119.600 0.058 0.000 2.790 132 M HA 0.534 5.014 4.480 0.001 0.000 0.272 132 M C -3.164 173.195 176.300 0.099 0.000 1.168 132 M CA -1.624 53.716 55.300 0.067 0.000 0.829 132 M CB 1.318 33.957 32.600 0.065 0.000 1.675 132 M HN 0.098 nan 8.290 nan 0.000 0.505 133 P HA 0.326 nan 4.420 nan 0.000 0.267 133 P C -1.434 176.039 177.300 0.287 0.000 1.205 133 P CA 0.191 63.416 63.100 0.208 0.000 0.765 133 P CB 0.382 32.183 31.700 0.169 0.000 0.828 134 R N 1.668 122.293 120.500 0.208 0.000 2.621 134 R HA 0.287 4.627 4.340 0.001 0.000 0.292 134 R C -0.225 175.924 176.300 -0.252 0.000 0.969 134 R CA -0.858 55.267 56.100 0.041 0.000 0.887 134 R CB 1.888 32.189 30.300 0.001 0.000 1.180 134 R HN 0.435 nan 8.270 nan 0.000 0.450 135 E N 2.877 122.706 120.200 -0.619 0.000 2.299 135 E HA 0.206 4.557 4.350 0.001 0.000 0.272 135 E C -0.598 175.780 176.600 -0.369 0.000 1.043 135 E CA -0.380 55.533 56.400 -0.812 0.000 0.895 135 E CB 0.649 29.843 29.700 -0.843 0.000 1.011 135 E HN 0.389 nan 8.360 nan 0.000 0.432 136 V N 0.699 120.437 119.914 -0.295 0.000 3.141 136 V HA 0.860 4.980 4.120 0.001 0.000 0.312 136 V C -0.691 175.301 176.094 -0.170 0.000 1.157 136 V CA -0.876 61.313 62.300 -0.186 0.000 1.041 136 V CB 1.649 33.389 31.823 -0.140 0.000 1.071 136 V HN 0.665 nan 8.190 nan 0.000 0.441 137 A N 2.693 125.436 122.820 -0.129 0.000 2.273 137 A HA 0.763 5.084 4.320 0.001 0.000 0.320 137 A C -0.437 177.081 177.584 -0.110 0.000 1.358 137 A CA -0.493 51.472 52.037 -0.120 0.000 0.910 137 A CB -0.072 18.875 19.000 -0.088 0.000 1.159 137 A HN 0.684 nan 8.150 nan 0.000 0.526 138 I N 2.734 123.220 120.570 -0.141 0.000 2.325 138 I HA 0.119 4.289 4.170 0.001 0.000 0.291 138 I C 0.381 176.441 176.117 -0.094 0.000 1.019 138 I CA -0.263 60.965 61.300 -0.120 0.000 1.302 138 I CB 1.155 39.071 38.000 -0.140 0.000 1.401 138 I HN 0.651 nan 8.210 nan 0.000 0.485 139 D N 5.885 126.257 120.400 -0.047 0.000 2.401 139 D HA -0.038 4.602 4.640 0.001 0.000 0.254 139 D C 1.020 177.327 176.300 0.011 0.000 1.192 139 D CA 0.170 54.169 54.000 -0.003 0.000 0.885 139 D CB 1.848 42.659 40.800 0.019 0.000 1.147 139 D HN 0.416 nan 8.370 nan 0.000 0.478 140 V N 4.929 124.862 119.914 0.031 0.000 2.307 140 V HA -0.088 4.033 4.120 0.001 0.000 0.245 140 V C 2.052 178.182 176.094 0.060 0.000 1.045 140 V CA 2.441 64.774 62.300 0.055 0.000 1.024 140 V CB -0.474 31.261 31.823 -0.147 0.000 0.651 140 V HN 0.743 nan 8.190 nan 0.000 0.449 141 G N -0.447 108.453 108.800 0.167 0.000 2.440 141 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 141 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 141 G C 1.662 176.649 174.900 0.145 0.000 1.154 141 G CA 1.066 46.344 45.100 0.296 0.000 0.767 141 G HN 0.554 nan 8.290 nan 0.000 0.552 142 K N 0.042 120.484 120.400 0.070 0.000 2.103 142 K HA -0.024 4.296 4.320 0.001 0.000 0.204 142 K C 2.358 178.931 176.600 -0.046 0.000 1.052 142 K CA 1.175 57.471 56.287 0.016 0.000 0.945 142 K CB -0.066 32.436 32.500 0.003 0.000 0.722 142 K HN 0.374 nan 8.250 nan 0.000 0.443 143 E N 0.199 120.325 120.200 -0.123 0.000 2.110 143 E HA -0.151 4.199 4.350 0.001 0.000 0.193 143 E C 0.568 176.847 176.600 -0.536 0.000 0.988 143 E CA 1.237 57.420 56.400 -0.362 0.000 0.804 143 E CB 0.099 29.504 29.700 -0.491 0.000 0.745 143 E HN 0.195 nan 8.360 nan 0.000 0.458 144 F N -0.317 119.636 119.950 0.006 0.000 2.668 144 F HA 0.390 4.917 4.527 0.000 0.000 0.301 144 F C 0.838 176.649 175.800 0.018 0.000 1.106 144 F CA 0.029 58.021 58.000 -0.013 0.000 1.289 144 F CB 0.853 39.815 39.000 -0.063 0.000 1.006 144 F HN 0.049 nan 8.300 nan 0.000 0.535 145 G N 2.166 111.043 108.800 0.127 0.000 2.247 145 G HA2 -0.207 3.753 3.960 0.001 0.000 0.265 145 G HA3 -0.207 3.753 3.960 0.001 0.000 0.265 145 G C 0.065 175.033 174.900 0.115 0.000 0.861 145 G CA 0.343 45.499 45.100 0.095 0.000 1.289 145 G HN 0.292 nan 8.290 nan 0.000 0.403 146 V N 1.690 121.689 119.914 0.142 0.000 3.214 146 V HA 0.744 4.864 4.120 0.001 0.000 0.306 146 V C 1.352 177.464 176.094 0.030 0.000 1.078 146 V CA 0.139 62.519 62.300 0.132 0.000 1.077 146 V CB 1.282 33.252 31.823 0.245 0.000 1.121 146 V HN 1.627 nan 8.190 nan 0.000 0.468 147 A N 2.120 124.936 122.820 -0.006 0.000 2.406 147 A HA 0.302 4.622 4.320 0.001 0.000 0.243 147 A C 1.429 178.951 177.584 -0.103 0.000 1.082 147 A CA 0.476 52.489 52.037 -0.041 0.000 0.786 147 A CB 0.084 19.061 19.000 -0.037 0.000 1.029 147 A HN 1.346 nan 8.150 nan 0.000 0.495 148 T N -1.195 113.303 114.554 -0.093 0.000 3.051 148 T HA -0.134 4.216 4.350 0.001 0.000 0.269 148 T C 0.820 175.391 174.700 -0.215 0.000 1.127 148 T CA 1.425 63.443 62.100 -0.136 0.000 1.107 148 T CB -0.482 68.349 68.868 -0.062 0.000 0.898 148 T HN 0.822 nan 8.240 nan 0.000 0.517 149 N N -0.222 118.377 118.700 -0.168 0.000 2.197 149 N HA 0.070 4.810 4.740 0.001 0.000 0.201 149 N C -0.252 175.192 175.510 -0.110 0.000 1.148 149 N CA -0.199 52.802 53.050 -0.082 0.000 0.883 149 N CB -0.192 38.306 38.487 0.018 0.000 1.012 149 N HN 0.190 nan 8.380 nan 0.000 0.507 150 T N 1.475 115.874 114.554 -0.258 0.000 2.780 150 T HA 0.396 4.746 4.350 0.001 0.000 0.294 150 T C -0.810 173.568 174.700 -0.537 0.000 0.949 150 T CA 0.005 61.933 62.100 -0.287 0.000 1.074 150 T CB 0.233 68.931 68.868 -0.283 0.000 0.910 150 T HN 0.024 nan 8.240 nan 0.000 0.501 151 F N 1.674 121.453 119.950 -0.285 0.000 2.579 151 F HA 0.688 5.215 4.527 0.000 0.000 0.324 151 F C -0.390 175.187 175.800 -0.373 0.000 1.058 151 F CA -1.307 56.569 58.000 -0.207 0.000 0.944 151 F CB 1.526 40.490 39.000 -0.061 0.000 1.245 151 F HN 0.420 nan 8.300 nan 0.000 0.477 152 F N 1.382 121.494 119.950 0.270 0.000 2.508 152 F HA 0.544 5.072 4.527 0.000 0.000 0.325 152 F C -0.391 175.526 175.800 0.195 0.000 1.090 152 F CA -1.043 57.082 58.000 0.208 0.000 0.945 152 F CB 1.725 40.830 39.000 0.174 0.000 1.156 152 F HN 0.064 nan 8.300 nan 0.000 0.463 153 K N 3.644 124.272 120.400 0.380 0.000 2.535 153 K HA 0.417 4.737 4.320 0.001 0.000 0.253 153 K C -2.914 173.884 176.600 0.330 0.000 0.953 153 K CA -2.004 54.452 56.287 0.281 0.000 0.863 153 K CB 1.852 34.469 32.500 0.196 0.000 1.111 153 K HN 0.202 nan 8.250 nan 0.000 0.431 154 P HA 0.192 nan 4.420 nan 0.000 0.274 154 P C -2.029 175.387 177.300 0.193 0.000 1.237 154 P CA -1.353 61.844 63.100 0.163 0.000 0.793 154 P CB 0.302 32.058 31.700 0.093 0.000 0.977 155 P HA 0.033 nan 4.420 nan 0.000 0.225 155 P C -0.345 177.015 177.300 0.100 0.000 1.156 155 P CA 0.927 64.146 63.100 0.199 0.000 0.787 155 P CB 0.233 32.032 31.700 0.165 0.000 0.802 156 C N -1.013 118.303 119.300 0.026 0.000 2.889 156 C HA 0.658 5.119 4.460 0.001 0.000 0.307 156 C C -0.065 174.838 174.990 -0.146 0.000 1.251 156 C CA -0.716 58.264 59.018 -0.064 0.000 1.593 156 C CB 2.053 29.760 27.740 -0.054 0.000 2.104 156 C HN 0.042 nan 8.230 nan 0.000 0.476 157 V N -0.346 119.398 119.914 -0.283 0.000 2.960 157 V HA 0.853 4.974 4.120 0.001 0.000 0.315 157 V C -0.231 175.690 176.094 -0.288 0.000 1.087 157 V CA -0.342 61.744 62.300 -0.358 0.000 0.982 157 V CB 1.739 33.125 31.823 -0.729 0.000 1.039 157 V HN 0.848 nan 8.190 nan 0.000 0.437 158 S N 1.633 117.200 115.700 -0.221 0.000 2.457 158 S HA 0.824 5.294 4.470 0.001 0.000 0.289 158 S C -0.491 174.012 174.600 -0.162 0.000 1.163 158 S CA 0.079 58.171 58.200 -0.180 0.000 1.078 158 S CB 0.493 63.614 63.200 -0.131 0.000 0.987 158 S HN 2.059 nan 8.310 nan 0.000 0.482 159 V N 2.852 122.665 119.914 -0.169 0.000 3.232 159 V HA 0.636 4.756 4.120 0.001 0.000 0.303 159 V C -1.940 174.079 176.094 -0.125 0.000 1.311 159 V CA -1.203 61.049 62.300 -0.080 0.000 1.061 159 V CB 0.826 32.594 31.823 -0.093 0.000 1.085 159 V HN 0.733 nan 8.190 nan 0.000 0.447 160 Y N 1.565 121.798 120.300 -0.113 0.000 2.308 160 Y HA 0.843 5.394 4.550 0.001 0.000 0.329 160 Y C 0.675 176.471 175.900 -0.173 0.000 1.111 160 Y CA -0.355 57.688 58.100 -0.096 0.000 1.179 160 Y CB 1.295 39.728 38.460 -0.044 0.000 1.201 160 Y HN 0.496 nan 8.280 nan 0.000 0.483 161 R N 1.326 121.812 120.500 -0.024 0.000 2.725 161 R HA 0.403 4.743 4.340 0.001 0.000 0.277 161 R C -1.335 175.066 176.300 0.168 0.000 0.987 161 R CA -0.930 55.123 56.100 -0.078 0.000 0.901 161 R CB 1.542 31.738 30.300 -0.174 0.000 1.207 161 R HN 0.681 nan 8.270 nan 0.000 0.463 162 c N 1.641 120.489 118.600 0.414 0.000 2.633 162 c HA 0.524 5.094 4.570 0.001 0.000 0.415 162 c C 1.196 175.358 174.090 0.120 0.000 1.393 162 c CA 0.305 56.761 56.329 0.212 0.000 1.700 162 c CB -0.541 42.049 42.510 0.133 0.000 2.541 162 c HN 0.841 nan 8.230 nan 0.000 0.603 163 G N 1.284 110.131 108.800 0.078 0.000 2.649 163 G HA2 0.831 4.792 3.960 0.001 0.000 0.290 163 G HA3 0.831 4.792 3.960 0.001 0.000 0.290 163 G C -0.615 174.311 174.900 0.042 0.000 1.426 163 G CA 0.334 45.462 45.100 0.048 0.000 0.794 163 G HN 1.536 nan 8.290 nan 0.000 0.483 164 G N -2.144 106.674 108.800 0.030 0.000 2.331 164 G HA2 0.403 4.363 3.960 0.001 0.000 0.402 164 G HA3 0.403 4.363 3.960 0.001 0.000 0.402 164 G C -0.842 174.076 174.900 0.030 0.000 1.275 164 G CA -0.085 45.034 45.100 0.032 0.000 1.003 164 G HN 1.548 nan 8.290 nan 0.000 0.500 165 C N -0.257 119.065 119.300 0.038 0.000 2.417 165 C HA 0.723 5.183 4.460 0.001 0.000 0.324 165 C C 0.988 176.014 174.990 0.060 0.000 1.240 165 C CA -0.563 58.478 59.018 0.038 0.000 1.632 165 C CB 0.223 27.977 27.740 0.023 0.000 2.241 165 C HN 0.907 nan 8.230 nan 0.000 0.499 166 c N 2.534 121.164 118.600 0.051 0.000 2.443 166 c HA 0.246 4.817 4.570 0.001 0.000 0.369 166 c C 1.551 175.686 174.090 0.075 0.000 1.241 166 c CA -0.361 56.003 56.329 0.058 0.000 2.413 166 c CB 0.303 42.836 42.510 0.039 0.000 2.451 166 c HN 0.867 nan 8.230 nan 0.000 0.595 167 N N 0.449 119.200 118.700 0.085 0.000 2.336 167 N HA 0.063 4.804 4.740 0.001 0.000 0.189 167 N C -0.283 175.272 175.510 0.074 0.000 1.113 167 N CA 0.271 53.386 53.050 0.109 0.000 0.858 167 N CB 0.315 38.880 38.487 0.131 0.000 0.970 167 N HN 0.611 nan 8.380 nan 0.000 0.471 168 S N -0.236 115.494 115.700 0.050 0.000 2.618 168 S HA 0.313 4.783 4.470 0.001 0.000 0.277 168 S C -0.376 174.241 174.600 0.028 0.000 1.138 168 S CA -0.866 57.356 58.200 0.036 0.000 0.844 168 S CB 2.408 65.624 63.200 0.027 0.000 1.127 168 S HN 0.020 nan 8.310 nan 0.000 0.474 169 E N 0.070 120.284 120.200 0.023 0.000 2.392 169 E HA 0.428 4.779 4.350 0.001 0.000 0.259 169 E C 1.134 177.742 176.600 0.014 0.000 1.108 169 E CA 0.545 56.955 56.400 0.017 0.000 0.916 169 E CB 0.305 30.013 29.700 0.014 0.000 0.989 169 E HN 0.991 nan 8.360 nan 0.000 0.432 170 G N 1.298 110.105 108.800 0.012 0.000 2.304 170 G HA2 -0.306 3.654 3.960 0.001 0.000 0.252 170 G HA3 -0.306 3.654 3.960 0.001 0.000 0.252 170 G C 0.228 175.133 174.900 0.010 0.000 1.014 170 G CA 0.097 45.202 45.100 0.010 0.000 0.619 170 G HN 0.370 nan 8.290 nan 0.000 0.525 171 L N 1.003 122.234 121.223 0.012 0.000 2.305 171 L HA 0.588 4.928 4.340 0.001 0.000 0.281 171 L C 0.486 177.364 176.870 0.014 0.000 1.085 171 L CA -0.255 54.593 54.840 0.012 0.000 0.813 171 L CB 1.534 43.602 42.059 0.016 0.000 1.157 171 L HN 0.384 nan 8.230 nan 0.000 0.436 172 Q N 1.963 121.769 119.800 0.010 0.000 2.377 172 Q HA 0.272 4.612 4.340 0.001 0.000 0.271 172 Q C -1.169 174.837 176.000 0.010 0.000 1.077 172 Q CA -0.739 55.071 55.803 0.011 0.000 0.820 172 Q CB 2.561 31.304 28.738 0.009 0.000 1.347 172 Q HN 0.748 nan 8.270 nan 0.000 0.444 173 c N 5.740 124.349 118.600 0.015 0.000 2.610 173 c HA 0.423 4.993 4.570 0.001 0.000 0.382 173 c C -0.353 173.739 174.090 0.005 0.000 1.287 173 c CA -0.050 56.288 56.329 0.015 0.000 1.640 173 c CB -1.599 40.928 42.510 0.028 0.000 2.335 173 c HN 0.757 nan 8.230 nan 0.000 0.577 174 M N 6.481 126.070 119.600 -0.018 0.000 2.644 174 M HA 0.398 4.878 4.480 0.001 0.000 0.304 174 M C -0.285 175.947 176.300 -0.114 0.000 1.215 174 M CA -0.439 54.827 55.300 -0.057 0.000 0.871 174 M CB 1.612 34.184 32.600 -0.047 0.000 1.740 174 M HN 0.705 nan 8.290 nan 0.000 0.464 175 N N 0.564 119.114 118.700 -0.249 0.000 2.497 175 N HA 0.093 4.833 4.740 0.001 0.000 0.271 175 N C 0.132 175.530 175.510 -0.187 0.000 1.142 175 N CA -0.067 52.781 53.050 -0.337 0.000 0.965 175 N CB 1.025 38.983 38.487 -0.881 0.000 1.077 175 N HN 0.767 nan 8.380 nan 0.000 0.462 176 T N -2.144 112.340 114.554 -0.116 0.000 3.069 176 T HA 0.140 4.490 4.350 0.001 0.000 0.252 176 T C 0.433 175.102 174.700 -0.051 0.000 1.053 176 T CA -0.128 61.932 62.100 -0.067 0.000 0.964 176 T CB -0.338 68.505 68.868 -0.041 0.000 1.005 176 T HN 0.739 nan 8.240 nan 0.000 0.532 177 S N -0.661 115.002 115.700 -0.062 0.000 2.586 177 S HA 0.610 5.080 4.470 0.001 0.000 0.277 177 S C -1.027 173.561 174.600 -0.020 0.000 1.131 177 S CA -0.632 57.552 58.200 -0.028 0.000 0.848 177 S CB 1.847 65.040 63.200 -0.011 0.000 1.091 177 S HN 0.253 nan 8.310 nan 0.000 0.453 178 T N 0.258 114.820 114.554 0.014 0.000 2.787 178 T HA 0.828 5.178 4.350 0.001 0.000 0.297 178 T C -1.190 173.520 174.700 0.017 0.000 1.221 178 T CA -0.062 62.055 62.100 0.028 0.000 1.006 178 T CB 1.730 70.630 68.868 0.053 0.000 1.328 178 T HN 1.268 nan 8.240 nan 0.000 0.509 179 S N -0.069 115.604 115.700 -0.045 0.000 2.667 179 S HA 0.802 5.273 4.470 0.001 0.000 0.292 179 S C -2.057 172.451 174.600 -0.155 0.000 1.126 179 S CA -0.490 57.711 58.200 0.001 0.000 0.881 179 S CB 1.062 64.273 63.200 0.019 0.000 1.132 179 S HN 0.580 nan 8.310 nan 0.000 0.492 180 Y N 1.186 121.527 120.300 0.068 0.000 2.364 180 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 180 Y C -0.392 175.557 175.900 0.081 0.000 0.975 180 Y CA -0.659 57.489 58.100 0.081 0.000 1.089 180 Y CB 1.581 40.077 38.460 0.060 0.000 1.192 180 Y HN 0.454 nan 8.280 nan 0.000 0.454 181 L N 2.815 124.174 121.223 0.227 0.000 2.313 181 L HA 0.478 4.819 4.340 0.001 0.000 0.283 181 L C -0.202 176.803 176.870 0.225 0.000 1.013 181 L CA -0.656 54.292 54.840 0.181 0.000 0.816 181 L CB 1.740 43.880 42.059 0.136 0.000 1.236 181 L HN 0.563 nan 8.230 nan 0.000 0.419 182 S N 2.955 118.747 115.700 0.154 0.000 2.548 182 S HA 0.430 4.900 4.470 0.001 0.000 0.277 182 S C -0.373 174.309 174.600 0.138 0.000 1.315 182 S CA -0.488 57.793 58.200 0.135 0.000 1.050 182 S CB 0.643 63.885 63.200 0.070 0.000 0.918 182 S HN 0.422 nan 8.310 nan 0.000 0.497 183 K N 1.623 122.129 120.400 0.177 0.000 2.469 183 K HA 0.415 4.735 4.320 0.001 0.000 0.254 183 K C -1.177 175.472 176.600 0.082 0.000 0.939 183 K CA -0.749 55.613 56.287 0.126 0.000 0.812 183 K CB 2.100 34.673 32.500 0.121 0.000 1.301 183 K HN 0.380 nan 8.250 nan 0.000 0.433 184 T N 3.255 117.812 114.554 0.004 0.000 2.756 184 T HA 0.362 4.712 4.350 0.001 0.000 0.290 184 T C -0.328 174.292 174.700 -0.134 0.000 0.985 184 T CA -0.708 61.341 62.100 -0.084 0.000 0.955 184 T CB 0.278 69.068 68.868 -0.131 0.000 0.930 184 T HN 0.114 nan 8.240 nan 0.000 0.451 185 L N 2.436 123.585 121.223 -0.124 0.000 2.304 185 L HA 0.671 5.011 4.340 0.001 0.000 0.268 185 L C -0.466 176.267 176.870 -0.228 0.000 1.010 185 L CA -0.986 53.827 54.840 -0.045 0.000 0.813 185 L CB 0.893 43.033 42.059 0.135 0.000 1.315 185 L HN 0.571 nan 8.230 nan 0.000 0.445 186 F N 0.077 120.149 119.950 0.204 0.000 2.444 186 F HA 0.394 4.921 4.527 0.000 0.000 0.342 186 F C 0.549 176.469 175.800 0.199 0.000 1.121 186 F CA -0.568 57.533 58.000 0.167 0.000 0.997 186 F CB 1.557 40.620 39.000 0.105 0.000 1.130 186 F HN 0.418 nan 8.300 nan 0.000 0.454 187 E N 3.916 124.284 120.200 0.281 0.000 2.214 187 E HA 0.702 5.053 4.350 0.001 0.000 0.274 187 E C -1.281 175.341 176.600 0.038 0.000 0.977 187 E CA -0.445 55.985 56.400 0.050 0.000 0.827 187 E CB 1.324 31.015 29.700 -0.016 0.000 1.130 187 E HN 0.621 nan 8.360 nan 0.000 0.394 188 I N 2.330 122.877 120.570 -0.039 0.000 2.656 188 I HA 0.251 4.421 4.170 0.001 0.000 0.292 188 I C -0.888 175.247 176.117 0.030 0.000 1.144 188 I CA -0.613 60.700 61.300 0.022 0.000 1.038 188 I CB 2.638 40.668 38.000 0.050 0.000 1.244 188 I HN 0.490 nan 8.210 nan 0.000 0.420 189 T N 4.804 119.380 114.554 0.038 0.000 2.856 189 T HA 0.580 4.930 4.350 0.001 0.000 0.283 189 T C -0.477 174.273 174.700 0.083 0.000 1.008 189 T CA -0.623 61.513 62.100 0.060 0.000 0.997 189 T CB 2.075 70.951 68.868 0.014 0.000 0.992 189 T HN 0.394 nan 8.240 nan 0.000 0.454 190 V N 0.677 120.672 119.914 0.134 0.000 2.667 190 V HA 0.788 4.908 4.120 0.001 0.000 0.308 190 V C -2.747 173.390 176.094 0.071 0.000 1.048 190 V CA -2.690 59.669 62.300 0.099 0.000 0.928 190 V CB 0.687 32.589 31.823 0.132 0.000 1.004 190 V HN 0.615 nan 8.190 nan 0.000 0.444 191 P HA 0.357 nan 4.420 nan 0.000 0.272 191 P C -0.400 176.910 177.300 0.017 0.000 1.223 191 P CA -0.418 62.695 63.100 0.023 0.000 0.784 191 P CB 0.360 32.068 31.700 0.013 0.000 0.923 192 L N 1.607 122.832 121.223 0.003 0.000 2.534 192 L HA 0.041 4.382 4.340 0.001 0.000 0.271 192 L C 1.236 178.107 176.870 0.001 0.000 1.178 192 L CA 0.565 55.406 54.840 0.000 0.000 0.907 192 L CB -0.034 42.017 42.059 -0.014 0.000 1.164 192 L HN 0.550 nan 8.230 nan 0.000 0.482 193 S N 1.376 117.079 115.700 0.005 0.000 2.733 193 S HA 0.184 4.654 4.470 0.001 0.000 0.247 193 S C -0.021 174.582 174.600 0.005 0.000 1.043 193 S CA -0.508 57.695 58.200 0.004 0.000 1.066 193 S CB 0.458 63.662 63.200 0.006 0.000 1.045 193 S HN 0.744 nan 8.310 nan 0.000 0.586 194 Q N -0.557 119.247 119.800 0.007 0.000 2.630 194 Q HA 0.704 5.044 4.340 0.001 0.000 0.295 194 Q C -0.018 175.987 176.000 0.009 0.000 0.944 194 Q CA -1.044 54.765 55.803 0.009 0.000 0.766 194 Q CB 0.420 29.167 28.738 0.015 0.000 1.471 194 Q HN 0.116 nan 8.270 nan 0.000 0.416 195 G N 0.487 109.293 108.800 0.010 0.000 2.588 195 G HA2 0.501 4.461 3.960 0.001 0.000 0.278 195 G HA3 0.501 4.461 3.960 0.001 0.000 0.278 195 G C -2.386 172.532 174.900 0.030 0.000 1.307 195 G CA -1.254 43.849 45.100 0.006 0.000 1.016 195 G HN 0.496 nan 8.290 nan 0.000 0.503 196 P HA 0.212 nan 4.420 nan 0.000 0.271 196 P C -0.523 176.896 177.300 0.198 0.000 1.226 196 P CA 0.089 63.249 63.100 0.100 0.000 0.765 196 P CB 0.563 32.278 31.700 0.025 0.000 0.835 197 K N 3.956 124.483 120.400 0.213 0.000 2.138 197 K HA 0.632 4.952 4.320 0.001 0.000 0.263 197 K C -2.900 173.834 176.600 0.223 0.000 0.965 197 K CA -2.517 53.890 56.287 0.201 0.000 0.868 197 K CB 1.006 33.569 32.500 0.105 0.000 1.083 197 K HN 0.124 nan 8.250 nan 0.000 0.443 198 P HA 0.066 nan 4.420 nan 0.000 0.281 198 P C -0.963 176.293 177.300 -0.074 0.000 1.252 198 P CA -0.624 62.399 63.100 -0.129 0.000 0.778 198 P CB 1.235 32.874 31.700 -0.101 0.000 0.895 199 V N 0.155 120.008 119.914 -0.101 0.000 2.925 199 V HA 0.715 4.835 4.120 0.001 0.000 0.311 199 V C -0.719 175.344 176.094 -0.052 0.000 1.104 199 V CA -0.549 61.733 62.300 -0.030 0.000 0.954 199 V CB 2.085 33.944 31.823 0.061 0.000 1.022 199 V HN 0.347 nan 8.190 nan 0.000 0.427 200 T N 5.582 120.106 114.554 -0.050 0.000 2.797 200 T HA 0.779 5.130 4.350 0.001 0.000 0.279 200 T C -0.390 174.266 174.700 -0.073 0.000 0.991 200 T CA -0.126 61.949 62.100 -0.042 0.000 0.979 200 T CB 0.921 69.766 68.868 -0.037 0.000 0.943 200 T HN 0.683 nan 8.240 nan 0.000 0.444 201 I N 1.725 122.268 120.570 -0.046 0.000 2.582 201 I HA 0.345 4.515 4.170 0.001 0.000 0.292 201 I C 0.012 176.035 176.117 -0.156 0.000 1.066 201 I CA -0.865 60.297 61.300 -0.229 0.000 1.053 201 I CB 2.382 40.131 38.000 -0.418 0.000 1.241 201 I HN 0.478 nan 8.210 nan 0.000 0.421 202 S N 4.780 120.339 115.700 -0.235 0.000 2.537 202 S HA 0.624 5.094 4.470 0.001 0.000 0.275 202 S C -0.740 173.839 174.600 -0.035 0.000 1.272 202 S CA -0.266 57.938 58.200 0.006 0.000 1.050 202 S CB 0.433 63.667 63.200 0.057 0.000 0.961 202 S HN 0.254 nan 8.310 nan 0.000 0.496 203 F N 1.000 121.126 119.950 0.293 0.000 2.561 203 F HA 0.629 5.156 4.527 0.000 0.000 0.321 203 F C 0.486 176.300 175.800 0.024 0.000 1.065 203 F CA -1.111 57.028 58.000 0.232 0.000 0.934 203 F CB 1.222 40.276 39.000 0.091 0.000 1.215 203 F HN 0.568 nan 8.300 nan 0.000 0.471 204 A N 1.969 124.777 122.820 -0.021 0.000 2.401 204 A HA 0.405 4.725 4.320 0.001 0.000 0.259 204 A C -0.620 176.798 177.584 -0.277 0.000 1.103 204 A CA -0.244 51.492 52.037 -0.503 0.000 0.789 204 A CB 0.058 18.822 19.000 -0.393 0.000 1.035 204 A HN 0.752 nan 8.150 nan 0.000 0.491 205 N N 0.955 119.502 118.700 -0.255 0.000 2.483 205 N HA 0.281 5.021 4.740 0.001 0.000 0.267 205 N C -1.024 174.478 175.510 -0.013 0.000 0.998 205 N CA -0.326 52.660 53.050 -0.107 0.000 0.918 205 N CB 0.519 38.990 38.487 -0.027 0.000 1.215 205 N HN 0.739 nan 8.380 nan 0.000 0.500 206 H N 1.151 120.207 119.070 -0.023 0.000 2.767 206 H HA 0.125 4.681 4.556 0.000 0.000 0.316 206 H C 0.787 176.100 175.328 -0.026 0.000 1.059 206 H CA -0.075 55.958 56.048 -0.025 0.000 1.461 206 H CB 1.125 30.888 29.762 0.003 0.000 1.475 206 H HN 0.675 nan 8.280 nan 0.000 0.531 207 T N -0.772 113.828 114.554 0.078 0.000 3.001 207 T HA 0.095 4.445 4.350 0.001 0.000 0.251 207 T C 0.469 175.166 174.700 -0.004 0.000 1.040 207 T CA 0.029 62.130 62.100 0.002 0.000 0.985 207 T CB 0.374 69.232 68.868 -0.017 0.000 1.011 207 T HN 0.492 nan 8.240 nan 0.000 0.509 208 S N -0.500 115.201 115.700 0.002 0.000 2.537 208 S HA 0.693 5.164 4.470 0.001 0.000 0.271 208 S C -1.022 173.565 174.600 -0.023 0.000 1.148 208 S CA -0.985 57.209 58.200 -0.009 0.000 0.868 208 S CB 1.221 64.412 63.200 -0.016 0.000 1.115 208 S HN 0.386 nan 8.310 nan 0.000 0.461 209 c N 1.117 119.710 118.600 -0.011 0.000 2.889 209 c HA 0.972 5.543 4.570 0.001 0.000 0.307 209 c C -0.243 173.840 174.090 -0.011 0.000 1.251 209 c CA -0.718 55.600 56.329 -0.017 0.000 1.593 209 c CB 1.898 44.415 42.510 0.013 0.000 2.104 209 c HN 1.145 nan 8.230 nan 0.000 0.476 210 R N 0.180 120.671 120.500 -0.015 0.000 2.594 210 R HA 0.499 4.840 4.340 0.001 0.000 0.265 210 R C -1.680 174.618 176.300 -0.004 0.000 1.070 210 R CA -0.316 55.780 56.100 -0.007 0.000 0.909 210 R CB 0.931 31.224 30.300 -0.012 0.000 1.243 210 R HN 0.892 nan 8.270 nan 0.000 0.455 211 c N 5.139 123.742 118.600 0.005 0.000 2.624 211 c HA 0.377 4.948 4.570 0.001 0.000 0.397 211 c C 0.154 174.246 174.090 0.003 0.000 1.331 211 c CA 0.036 56.370 56.329 0.009 0.000 1.716 211 c CB -1.040 41.481 42.510 0.018 0.000 2.452 211 c HN 0.607 nan 8.230 nan 0.000 0.586 212 M N 2.789 122.390 119.600 0.000 0.000 2.658 212 M HA 0.369 4.849 4.480 0.001 0.000 0.295 212 M C 0.226 176.527 176.300 0.001 0.000 1.248 212 M CA -0.244 55.055 55.300 -0.002 0.000 0.843 212 M CB 1.951 34.546 32.600 -0.008 0.000 1.749 212 M HN 0.613 nan 8.290 nan 0.000 0.464 213 S N 0.657 116.357 115.700 0.000 0.000 2.579 213 S HA 0.225 4.695 4.470 0.001 0.000 0.275 213 S C 0.749 175.349 174.600 0.001 0.000 1.345 213 S CA -0.627 57.574 58.200 0.002 0.000 1.031 213 S CB 0.858 64.059 63.200 0.001 0.000 0.892 213 S HN 0.629 nan 8.310 nan 0.000 0.529 214 K N 0.451 120.853 120.400 0.002 0.000 2.057 214 K HA 0.058 4.379 4.320 0.001 0.000 0.207 214 K C 0.451 177.052 176.600 0.002 0.000 1.049 214 K CA 1.014 57.302 56.287 0.002 0.000 0.931 214 K CB -0.888 31.614 32.500 0.004 0.000 0.714 214 K HN 0.462 nan 8.250 nan 0.000 0.440 215 L N 0.000 121.224 121.223 0.002 0.000 2.949 215 L HA 0.000 4.340 4.340 0.001 0.000 0.249 215 L CA 0.000 54.841 54.840 0.001 0.000 0.813 215 L CB 0.000 42.060 42.059 0.002 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502