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 3bbo_1_V DATA FIRST_RESID 110 DATA SEQUENCE DVYQILQSPI ITEAAIKNIA DENSLLFTVD VRADKKMIRE AISNFFGVKV DATA SEQUENCE RKVNTLIRPD GTKKAYIMLN KEYNASELAK KIGIF 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 110 D HA 0.000 nan 4.640 nan 0.000 0.175 110 D C 0.000 176.370 176.300 0.116 0.000 2.045 110 D CA 0.000 54.021 54.000 0.034 0.000 0.868 110 D CB 0.000 40.818 40.800 0.030 0.000 0.688 111 V N 2.258 122.243 119.914 0.119 0.000 2.740 111 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 111 V C -0.408 175.828 176.094 0.238 0.000 1.054 111 V CA 0.496 62.892 62.300 0.160 0.000 1.106 111 V CB -0.066 31.792 31.823 0.058 0.000 0.957 111 V HN 0.237 nan 8.190 nan 0.000 0.486 112 Y N 2.472 122.742 120.300 -0.051 0.000 3.036 112 Y HA 0.545 5.095 4.550 0.000 0.000 0.302 112 Y C 0.251 176.102 175.900 -0.083 0.000 1.671 112 Y CA -0.590 57.464 58.100 -0.077 0.000 1.082 112 Y CB 0.017 38.424 38.460 -0.089 0.000 1.632 112 Y HN 0.528 nan 8.280 nan 0.000 0.454 113 Q N -0.376 119.288 119.800 -0.226 0.000 2.348 113 Q HA -0.179 4.161 4.340 -0.000 0.000 0.221 113 Q C 0.615 176.494 176.000 -0.201 0.000 0.735 113 Q CA 1.406 57.026 55.803 -0.306 0.000 1.351 113 Q CB -1.398 26.998 28.738 -0.570 0.000 1.640 113 Q HN 0.720 nan 8.270 nan 0.000 0.667 114 I N -0.680 119.804 120.570 -0.143 0.000 2.248 114 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 114 I C 0.937 177.008 176.117 -0.077 0.000 1.107 114 I CA 1.135 62.381 61.300 -0.091 0.000 1.373 114 I CB -0.801 37.168 38.000 -0.052 0.000 1.055 114 I HN 0.181 nan 8.210 nan 0.000 0.418 115 L N -0.419 120.734 121.223 -0.115 0.000 2.325 115 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 115 L C 1.115 177.918 176.870 -0.111 0.000 1.023 115 L CA 0.249 55.027 54.840 -0.104 0.000 0.811 115 L CB 1.501 43.440 42.059 -0.200 0.000 1.249 115 L HN 0.016 nan 8.230 nan 0.000 0.431 116 Q N 0.730 120.500 119.800 -0.049 0.000 2.240 116 Q HA 0.324 4.664 4.340 -0.000 0.000 0.194 116 Q C -0.526 175.461 176.000 -0.021 0.000 0.982 116 Q CA 0.429 56.207 55.803 -0.041 0.000 0.842 116 Q CB 0.736 29.466 28.738 -0.013 0.000 0.941 116 Q HN 0.717 nan 8.270 nan 0.000 0.516 117 S N 1.102 116.825 115.700 0.038 0.000 2.562 117 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 117 S C -2.759 171.946 174.600 0.175 0.000 1.160 117 S CA -0.962 57.286 58.200 0.080 0.000 0.933 117 S CB 1.953 65.187 63.200 0.057 0.000 1.100 117 S HN 0.155 nan 8.310 nan 0.000 0.468 118 P HA 0.211 nan 4.420 nan 0.000 0.270 118 P C -0.858 176.537 177.300 0.159 0.000 1.221 118 P CA -0.026 63.323 63.100 0.416 0.000 0.788 118 P CB 0.372 32.344 31.700 0.454 0.000 0.904 119 I N 1.552 122.147 120.570 0.042 0.000 2.474 119 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 119 I C 0.040 176.127 176.117 -0.049 0.000 1.005 119 I CA -0.466 60.821 61.300 -0.022 0.000 1.113 119 I CB 1.429 39.381 38.000 -0.080 0.000 1.289 119 I HN 0.105 nan 8.210 nan 0.000 0.436 120 I N 5.705 126.261 120.570 -0.023 0.000 2.595 120 I HA 0.222 4.392 4.170 -0.000 0.000 0.275 120 I C 0.016 176.120 176.117 -0.021 0.000 1.092 120 I CA -0.158 61.127 61.300 -0.024 0.000 1.145 120 I CB 1.069 39.067 38.000 -0.002 0.000 1.276 120 I HN 0.618 nan 8.210 nan 0.000 0.497 121 T N -0.872 113.662 114.554 -0.032 0.000 2.910 121 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 121 T C 0.873 175.563 174.700 -0.016 0.000 1.050 121 T CA -0.622 61.466 62.100 -0.019 0.000 1.011 121 T CB 2.163 71.021 68.868 -0.017 0.000 1.195 121 T HN 0.234 nan 8.240 nan 0.000 0.540 122 E N 0.739 120.935 120.200 -0.007 0.000 2.058 122 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 122 E C 2.309 178.908 176.600 -0.003 0.000 0.997 122 E CA 1.890 58.288 56.400 -0.004 0.000 0.801 122 E CB -0.892 28.809 29.700 0.001 0.000 0.746 122 E HN 0.764 nan 8.360 nan 0.000 0.450 123 A N 0.780 123.602 122.820 0.004 0.000 1.929 123 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 123 A C 2.344 179.933 177.584 0.007 0.000 1.176 123 A CA 1.602 53.649 52.037 0.017 0.000 0.628 123 A CB -0.766 18.258 19.000 0.039 0.000 0.816 123 A HN 0.268 nan 8.150 nan 0.000 0.444 124 A N 0.433 123.239 122.820 -0.023 0.000 1.883 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 124 A C 2.086 179.633 177.584 -0.062 0.000 1.186 124 A CA 1.642 53.636 52.037 -0.071 0.000 0.624 124 A CB -0.720 18.214 19.000 -0.109 0.000 0.822 124 A HN 0.504 nan 8.150 nan 0.000 0.444 125 I N -0.438 120.105 120.570 -0.044 0.000 2.264 125 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 125 I C 2.304 178.405 176.117 -0.027 0.000 1.111 125 I CA 1.734 63.012 61.300 -0.037 0.000 1.382 125 I CB -0.355 37.630 38.000 -0.024 0.000 1.060 125 I HN 0.325 nan 8.210 nan 0.000 0.418 126 K N 0.601 120.992 120.400 -0.015 0.000 2.209 126 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 126 K C 1.525 178.123 176.600 -0.003 0.000 1.048 126 K CA 1.003 57.286 56.287 -0.005 0.000 0.940 126 K CB -0.177 32.325 32.500 0.004 0.000 0.729 126 K HN 0.400 nan 8.250 nan 0.000 0.451 127 N N 0.526 119.223 118.700 -0.005 0.000 2.392 127 N HA 0.007 4.747 4.740 -0.000 0.000 0.177 127 N C 1.489 176.982 175.510 -0.028 0.000 1.066 127 N CA 0.560 53.611 53.050 0.002 0.000 0.895 127 N CB 0.283 38.788 38.487 0.030 0.000 0.988 127 N HN 0.095 nan 8.380 nan 0.000 0.457 128 I N 1.048 121.590 120.570 -0.047 0.000 2.286 128 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 128 I C 2.189 178.284 176.117 -0.037 0.000 1.104 128 I CA 0.647 61.912 61.300 -0.059 0.000 1.397 128 I CB -1.126 36.834 38.000 -0.066 0.000 1.072 128 I HN -0.024 nan 8.210 nan 0.000 0.417 129 A N 0.598 123.403 122.820 -0.027 0.000 1.896 129 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 129 A C 1.992 179.569 177.584 -0.012 0.000 1.306 129 A CA 0.824 52.850 52.037 -0.020 0.000 0.626 129 A CB -0.565 18.425 19.000 -0.017 0.000 0.994 129 A HN 0.260 nan 8.150 nan 0.000 0.475 130 D N 0.153 120.548 120.400 -0.008 0.000 2.106 130 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 130 D C 1.723 178.023 176.300 0.000 0.000 0.988 130 D CA 1.738 55.736 54.000 -0.003 0.000 0.845 130 D CB -0.543 40.257 40.800 -0.001 0.000 0.990 130 D HN 0.342 nan 8.370 nan 0.000 0.448 131 E N 0.402 120.605 120.200 0.004 0.000 2.333 131 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 131 E C 0.640 177.244 176.600 0.008 0.000 1.007 131 E CA 0.388 56.795 56.400 0.011 0.000 0.845 131 E CB -0.460 29.256 29.700 0.027 0.000 0.766 131 E HN 0.271 nan 8.360 nan 0.000 0.507 132 N N -0.833 117.865 118.700 -0.003 0.000 2.714 132 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 132 N C -1.063 174.442 175.510 -0.009 0.000 1.117 132 N CA 0.884 53.930 53.050 -0.007 0.000 0.719 132 N CB -1.020 37.470 38.487 0.004 0.000 1.081 132 N HN 0.059 nan 8.380 nan 0.000 0.557 133 S N -0.900 114.789 115.700 -0.019 0.000 2.768 133 S HA 0.840 5.310 4.470 -0.000 0.000 0.300 133 S C -0.081 174.446 174.600 -0.121 0.000 1.122 133 S CA -0.709 57.471 58.200 -0.033 0.000 0.995 133 S CB 1.391 64.599 63.200 0.014 0.000 1.195 133 S HN 0.244 nan 8.310 nan 0.000 0.547 134 L N 1.122 122.221 121.223 -0.207 0.000 2.409 134 L HA 0.619 4.959 4.340 -0.000 0.000 0.262 134 L C -1.648 174.800 176.870 -0.704 0.000 0.992 134 L CA -0.812 53.742 54.840 -0.477 0.000 0.817 134 L CB 1.808 43.545 42.059 -0.537 0.000 1.350 134 L HN 0.364 nan 8.230 nan 0.000 0.411 135 L N 2.004 122.681 121.223 -0.909 0.000 2.356 135 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 135 L C -1.408 174.967 176.870 -0.824 0.000 0.996 135 L CA 0.134 54.481 54.840 -0.822 0.000 0.822 135 L CB 1.276 42.923 42.059 -0.686 0.000 1.256 135 L HN 0.261 nan 8.230 nan 0.000 0.413 136 F N 0.648 120.535 119.950 -0.105 0.000 2.640 136 F HA 0.668 5.195 4.527 -0.000 0.000 0.324 136 F C 0.285 176.067 175.800 -0.031 0.000 1.077 136 F CA -0.790 57.194 58.000 -0.028 0.000 0.965 136 F CB 2.023 41.049 39.000 0.043 0.000 1.351 136 F HN 0.431 nan 8.300 nan 0.000 0.487 137 T N 0.191 114.873 114.554 0.213 0.000 3.029 137 T HA 0.606 4.956 4.350 -0.000 0.000 0.346 137 T C -0.409 174.338 174.700 0.078 0.000 1.211 137 T CA -0.613 61.548 62.100 0.102 0.000 1.009 137 T CB -0.392 68.516 68.868 0.067 0.000 1.084 137 T HN 0.624 nan 8.240 nan 0.000 0.536 138 V N 0.103 120.062 119.914 0.076 0.000 3.262 138 V HA 0.591 4.711 4.120 -0.000 0.000 0.313 138 V C -0.046 176.058 176.094 0.018 0.000 1.070 138 V CA -1.059 61.266 62.300 0.042 0.000 1.049 138 V CB 0.781 32.639 31.823 0.058 0.000 1.157 138 V HN 0.660 nan 8.190 nan 0.000 0.454 139 D N 0.188 120.585 120.400 -0.005 0.000 2.313 139 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 139 D C 1.364 177.663 176.300 -0.001 0.000 1.094 139 D CA -0.260 53.731 54.000 -0.014 0.000 0.925 139 D CB 2.046 42.822 40.800 -0.039 0.000 1.188 139 D HN 0.380 nan 8.370 nan 0.000 0.430 140 V N 2.099 122.012 119.914 -0.001 0.000 2.370 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.252 140 V C 1.475 177.571 176.094 0.003 0.000 1.068 140 V CA 1.765 64.067 62.300 0.005 0.000 1.061 140 V CB -0.496 31.328 31.823 0.001 0.000 0.656 140 V HN 0.411 nan 8.190 nan 0.000 0.455 141 R N -0.577 119.919 120.500 -0.006 0.000 3.760 141 R HA 0.503 4.843 4.340 -0.000 0.000 0.310 141 R C 1.109 177.404 176.300 -0.008 0.000 1.414 141 R CA 0.447 56.543 56.100 -0.007 0.000 1.410 141 R CB 0.420 30.712 30.300 -0.013 0.000 1.459 141 R HN 0.436 nan 8.270 nan 0.000 0.663 142 A N 0.606 123.427 122.820 0.002 0.000 1.924 142 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 142 A C -0.014 177.579 177.584 0.015 0.000 1.198 142 A CA 0.303 52.343 52.037 0.005 0.000 0.657 142 A CB 0.288 19.299 19.000 0.017 0.000 0.852 142 A HN 0.489 nan 8.150 nan 0.000 0.454 143 D N -1.436 118.977 120.400 0.022 0.000 10.781 143 D HA -0.122 4.518 4.640 -0.000 0.000 0.338 143 D C 0.185 176.506 176.300 0.035 0.000 3.118 143 D CA 1.032 55.047 54.000 0.025 0.000 2.702 143 D CB -0.175 40.636 40.800 0.018 0.000 1.194 143 D HN 0.433 nan 8.370 nan 0.000 0.935 144 K N 1.062 121.485 120.400 0.038 0.000 2.032 144 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 144 K C 1.985 178.612 176.600 0.045 0.000 1.048 144 K CA 0.950 57.265 56.287 0.047 0.000 0.927 144 K CB -0.032 32.493 32.500 0.043 0.000 0.712 144 K HN 0.281 nan 8.250 nan 0.000 0.441 145 K N 1.175 121.596 120.400 0.034 0.000 2.001 145 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 145 K C 2.081 178.701 176.600 0.033 0.000 1.050 145 K CA 1.701 58.007 56.287 0.031 0.000 0.934 145 K CB -0.167 32.347 32.500 0.024 0.000 0.718 145 K HN 0.068 nan 8.250 nan 0.000 0.443 146 M N 0.721 120.338 119.600 0.029 0.000 2.065 146 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 146 M C 2.477 178.798 176.300 0.034 0.000 1.069 146 M CA 1.457 56.772 55.300 0.026 0.000 1.110 146 M CB -1.069 31.541 32.600 0.016 0.000 1.328 146 M HN 0.132 nan 8.290 nan 0.000 0.405 147 I N -0.596 120.001 120.570 0.045 0.000 2.264 147 I HA -0.300 3.869 4.170 -0.000 0.000 0.248 147 I C 2.715 178.881 176.117 0.082 0.000 1.111 147 I CA 1.163 62.502 61.300 0.066 0.000 1.382 147 I CB -0.564 37.489 38.000 0.088 0.000 1.060 147 I HN 0.353 nan 8.210 nan 0.000 0.418 148 R N 0.952 121.495 120.500 0.072 0.000 2.152 148 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 148 R C 1.945 178.284 176.300 0.066 0.000 1.117 148 R CA 1.639 57.783 56.100 0.074 0.000 0.981 148 R CB 0.037 30.371 30.300 0.057 0.000 0.870 148 R HN 0.219 nan 8.270 nan 0.000 0.451 149 E N -0.852 119.379 120.200 0.052 0.000 2.476 149 E HA 0.141 4.491 4.350 -0.000 0.000 0.199 149 E C 0.520 177.144 176.600 0.040 0.000 1.021 149 E CA 0.517 56.942 56.400 0.042 0.000 0.907 149 E CB 0.693 30.411 29.700 0.031 0.000 0.974 149 E HN 0.364 nan 8.360 nan 0.000 0.489 150 A N 0.113 122.958 122.820 0.042 0.000 2.379 150 A HA 0.320 4.640 4.320 -0.000 0.000 0.236 150 A C 1.265 178.862 177.584 0.021 0.000 1.272 150 A CA 0.037 52.084 52.037 0.016 0.000 0.886 150 A CB -0.160 18.839 19.000 -0.002 0.000 0.962 150 A HN 0.318 nan 8.150 nan 0.000 0.504 151 I N -1.586 119.038 120.570 0.091 0.000 4.706 151 I HA -0.033 4.137 4.170 -0.000 0.000 0.321 151 I C 1.965 178.209 176.117 0.212 0.000 1.249 151 I CA 0.967 62.388 61.300 0.201 0.000 1.321 151 I CB 0.378 38.556 38.000 0.297 0.000 1.342 151 I HN 0.282 nan 8.210 nan 0.000 0.463 152 S N 1.353 117.125 115.700 0.121 0.000 2.603 152 S HA 0.000 4.470 4.470 -0.000 0.000 0.220 152 S C 1.363 175.983 174.600 0.034 0.000 0.967 152 S CA 0.489 58.731 58.200 0.070 0.000 0.920 152 S CB -0.476 62.750 63.200 0.043 0.000 0.773 152 S HN 0.531 nan 8.310 nan 0.000 0.529 153 N N 0.735 119.461 118.700 0.043 0.000 2.499 153 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 153 N C 1.397 176.921 175.510 0.024 0.000 1.034 153 N CA 0.223 53.287 53.050 0.024 0.000 0.882 153 N CB -0.782 37.721 38.487 0.027 0.000 1.125 153 N HN 0.387 nan 8.380 nan 0.000 0.436 154 F N 1.658 121.499 119.950 -0.181 0.000 2.037 154 F HA 0.182 4.709 4.527 0.000 0.000 0.291 154 F C 1.664 177.300 175.800 -0.274 0.000 1.137 154 F CA 0.974 58.782 58.000 -0.319 0.000 1.178 154 F CB -0.608 38.032 39.000 -0.600 0.000 0.995 154 F HN -0.174 nan 8.300 nan 0.000 0.472 155 F N 1.179 121.055 119.950 -0.123 0.000 2.502 155 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 155 F C 1.931 177.621 175.800 -0.185 0.000 1.111 155 F CA 0.731 58.611 58.000 -0.200 0.000 1.445 155 F CB -1.304 37.692 39.000 -0.007 0.000 1.081 155 F HN 0.199 nan 8.300 nan 0.000 0.558 156 G N 1.318 110.107 108.800 -0.018 0.000 2.350 156 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.298 156 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.298 156 G C -0.063 174.686 174.900 -0.252 0.000 1.037 156 G CA 0.247 45.284 45.100 -0.105 0.000 1.074 156 G HN 0.580 nan 8.290 nan 0.000 0.511 157 V N -3.978 115.833 119.914 -0.172 0.000 3.181 157 V HA 0.945 5.065 4.120 -0.000 0.000 0.314 157 V C -0.078 175.947 176.094 -0.115 0.000 1.173 157 V CA -1.688 60.445 62.300 -0.278 0.000 1.052 157 V CB 2.119 33.842 31.823 -0.167 0.000 1.123 157 V HN 0.069 nan 8.190 nan 0.000 0.454 158 K N 2.573 122.921 120.400 -0.087 0.000 2.423 158 K HA 0.447 4.767 4.320 -0.000 0.000 0.234 158 K C -0.174 176.435 176.600 0.015 0.000 1.051 158 K CA -0.245 56.028 56.287 -0.024 0.000 1.021 158 K CB 0.896 33.383 32.500 -0.021 0.000 1.474 158 K HN 0.930 nan 8.250 nan 0.000 0.474 159 V N -0.066 119.870 119.914 0.037 0.000 3.484 159 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 159 V C 1.246 177.368 176.094 0.046 0.000 1.116 159 V CA 0.077 62.412 62.300 0.058 0.000 1.187 159 V CB 0.887 32.758 31.823 0.079 0.000 1.062 159 V HN 0.883 nan 8.190 nan 0.000 0.489 160 R N -0.128 120.402 120.500 0.051 0.000 3.578 160 R HA 0.288 4.628 4.340 -0.000 0.000 0.131 160 R C 0.284 176.610 176.300 0.043 0.000 0.722 160 R CA -0.340 55.784 56.100 0.041 0.000 1.328 160 R CB 0.364 30.686 30.300 0.036 0.000 1.650 160 R HN 0.697 nan 8.270 nan 0.000 0.485 161 K N 1.995 122.425 120.400 0.051 0.000 2.413 161 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 161 K C -1.359 175.283 176.600 0.071 0.000 0.946 161 K CA -0.396 55.922 56.287 0.052 0.000 0.823 161 K CB 1.951 34.477 32.500 0.044 0.000 1.109 161 K HN 0.025 nan 8.250 nan 0.000 0.427 162 V N 3.149 123.105 119.914 0.069 0.000 2.881 162 V HA 0.493 4.613 4.120 -0.000 0.000 0.316 162 V C -0.050 176.094 176.094 0.083 0.000 1.070 162 V CA -0.949 61.403 62.300 0.087 0.000 0.976 162 V CB 1.926 33.797 31.823 0.080 0.000 1.038 162 V HN 0.870 nan 8.190 nan 0.000 0.446 163 N N 0.290 119.054 118.700 0.107 0.000 2.571 163 N HA 0.653 5.393 4.740 -0.000 0.000 0.273 163 N C -1.376 174.194 175.510 0.100 0.000 1.340 163 N CA -0.350 52.760 53.050 0.099 0.000 0.789 163 N CB 2.652 41.220 38.487 0.135 0.000 1.514 163 N HN 0.645 nan 8.380 nan 0.000 0.499 164 T N 1.633 116.234 114.554 0.078 0.000 3.186 164 T HA 0.536 4.886 4.350 -0.000 0.000 0.320 164 T C -1.304 173.432 174.700 0.059 0.000 0.955 164 T CA -0.410 61.731 62.100 0.069 0.000 1.030 164 T CB 0.040 68.937 68.868 0.048 0.000 1.013 164 T HN 0.519 nan 8.240 nan 0.000 0.454 165 L N 1.423 122.692 121.223 0.077 0.000 2.251 165 L HA 1.040 5.380 4.340 -0.000 0.000 0.244 165 L C -1.081 175.825 176.870 0.061 0.000 1.095 165 L CA -1.367 53.510 54.840 0.062 0.000 0.910 165 L CB 0.559 42.661 42.059 0.072 0.000 1.516 165 L HN 0.466 nan 8.230 nan 0.000 0.429 166 I N -2.504 118.096 120.570 0.050 0.000 3.352 166 I HA 0.962 5.132 4.170 -0.000 0.000 0.316 166 I C -1.129 175.012 176.117 0.040 0.000 1.214 166 I CA -0.996 60.329 61.300 0.042 0.000 0.934 166 I CB 2.242 40.259 38.000 0.028 0.000 1.310 166 I HN 0.892 nan 8.210 nan 0.000 0.475 167 R N -0.345 120.175 120.500 0.033 0.000 2.579 167 R HA 0.585 4.925 4.340 -0.000 0.000 0.260 167 R C -3.166 173.147 176.300 0.021 0.000 1.103 167 R CA -1.553 54.564 56.100 0.029 0.000 0.942 167 R CB 0.752 31.073 30.300 0.036 0.000 1.251 167 R HN 0.363 nan 8.270 nan 0.000 0.450 168 P HA 0.025 nan 4.420 nan 0.000 0.252 168 P C -0.776 176.532 177.300 0.012 0.000 1.183 168 P CA 0.756 63.864 63.100 0.013 0.000 0.973 168 P CB 0.271 31.977 31.700 0.011 0.000 0.990 169 D N 1.666 122.073 120.400 0.012 0.000 1.520 169 D HA -0.019 4.621 4.640 -0.000 0.000 0.776 169 D C 0.982 177.287 176.300 0.009 0.000 0.570 169 D CA 0.965 54.971 54.000 0.011 0.000 1.290 169 D CB -0.049 40.759 40.800 0.013 0.000 1.181 169 D HN 0.378 nan 8.370 nan 0.000 0.425 170 G N 1.190 109.995 108.800 0.009 0.000 2.154 170 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.186 170 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.186 170 G C 0.202 175.107 174.900 0.007 0.000 1.000 170 G CA 0.744 45.847 45.100 0.006 0.000 0.664 170 G HN 0.580 nan 8.290 nan 0.000 0.513 171 T N -0.839 113.722 114.554 0.012 0.000 2.807 171 T HA 0.751 5.101 4.350 -0.000 0.000 0.277 171 T C -0.766 173.948 174.700 0.023 0.000 1.006 171 T CA 0.186 62.295 62.100 0.015 0.000 1.006 171 T CB 1.938 70.817 68.868 0.018 0.000 1.274 171 T HN 0.545 nan 8.240 nan 0.000 0.569 172 K N 0.966 121.383 120.400 0.029 0.000 2.527 172 K HA 0.564 4.884 4.320 -0.000 0.000 0.260 172 K C -1.338 175.293 176.600 0.053 0.000 0.937 172 K CA -0.750 55.561 56.287 0.041 0.000 0.826 172 K CB 1.704 34.225 32.500 0.036 0.000 1.359 172 K HN 0.595 nan 8.250 nan 0.000 0.434 173 K N 0.600 121.041 120.400 0.070 0.000 2.279 173 K HA 0.827 5.147 4.320 -0.000 0.000 0.238 173 K C -1.371 175.293 176.600 0.107 0.000 1.084 173 K CA -1.276 55.051 56.287 0.067 0.000 0.885 173 K CB 2.030 34.554 32.500 0.040 0.000 1.319 173 K HN 0.572 nan 8.250 nan 0.000 0.494 174 A N 1.422 124.298 122.820 0.093 0.000 2.562 174 A HA 0.265 4.585 4.320 -0.000 0.000 0.297 174 A C -1.839 175.816 177.584 0.120 0.000 1.100 174 A CA -0.719 51.412 52.037 0.157 0.000 0.914 174 A CB -0.147 18.942 19.000 0.148 0.000 1.490 174 A HN 0.565 nan 8.150 nan 0.000 0.391 175 Y N 1.687 121.988 120.300 0.002 0.000 2.730 175 Y HA 0.290 4.840 4.550 -0.000 0.000 0.354 175 Y C 0.552 176.450 175.900 -0.004 0.000 1.139 175 Y CA 0.222 58.303 58.100 -0.031 0.000 1.516 175 Y CB 0.059 38.501 38.460 -0.030 0.000 1.204 175 Y HN 0.603 nan 8.280 nan 0.000 0.520 176 I N 4.791 125.407 120.570 0.077 0.000 2.359 176 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 176 I C -0.617 175.539 176.117 0.064 0.000 0.987 176 I CA -1.169 60.192 61.300 0.101 0.000 1.225 176 I CB 0.630 38.731 38.000 0.168 0.000 1.366 176 I HN 0.457 nan 8.210 nan 0.000 0.466 177 M N 7.603 127.246 119.600 0.072 0.000 2.363 177 M HA 0.499 4.979 4.480 -0.000 0.000 0.343 177 M C -0.986 175.347 176.300 0.055 0.000 1.165 177 M CA -0.534 54.798 55.300 0.053 0.000 1.046 177 M CB 1.540 34.169 32.600 0.049 0.000 1.648 177 M HN 0.404 nan 8.290 nan 0.000 0.452 178 L N 1.313 122.564 121.223 0.047 0.000 2.303 178 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 178 L C -0.221 176.680 176.870 0.052 0.000 1.011 178 L CA -0.974 53.899 54.840 0.056 0.000 0.818 178 L CB 1.848 43.950 42.059 0.071 0.000 1.326 178 L HN 0.703 nan 8.230 nan 0.000 0.435 179 N N 0.455 119.189 118.700 0.056 0.000 2.514 179 N HA 0.124 4.864 4.740 -0.000 0.000 0.277 179 N C -0.885 174.663 175.510 0.064 0.000 1.126 179 N CA -0.699 52.382 53.050 0.051 0.000 0.978 179 N CB 0.828 39.343 38.487 0.046 0.000 1.106 179 N HN 0.297 nan 8.380 nan 0.000 0.461 180 K N 2.250 122.677 120.400 0.046 0.000 2.054 180 K HA 0.002 4.322 4.320 -0.000 0.000 0.242 180 K C 0.359 176.986 176.600 0.045 0.000 1.157 180 K CA 0.374 56.685 56.287 0.040 0.000 1.079 180 K CB -0.066 32.449 32.500 0.024 0.000 1.331 180 K HN 0.643 nan 8.250 nan 0.000 0.317 181 E N 0.061 120.303 120.200 0.069 0.000 2.145 181 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 181 E C 0.368 177.035 176.600 0.111 0.000 1.006 181 E CA 0.116 56.559 56.400 0.072 0.000 1.418 181 E CB -0.279 29.464 29.700 0.072 0.000 3.464 181 E HN 0.417 nan 8.360 nan 0.000 1.000 182 Y N 2.362 122.663 120.300 0.001 0.000 2.262 182 Y HA 0.272 4.822 4.550 -0.000 0.000 0.295 182 Y C 0.498 176.394 175.900 -0.007 0.000 1.121 182 Y CA 1.997 60.097 58.100 -0.000 0.000 1.144 182 Y CB 0.431 38.895 38.460 0.006 0.000 1.043 182 Y HN 0.100 nan 8.280 nan 0.000 0.528 183 N N -0.031 118.635 118.700 -0.058 0.000 2.385 183 N HA -0.193 4.547 4.740 -0.000 0.000 0.290 183 N C 0.055 175.385 175.510 -0.301 0.000 1.440 183 N CA 0.673 53.634 53.050 -0.147 0.000 0.633 183 N CB -0.849 37.550 38.487 -0.147 0.000 0.927 183 N HN 0.614 nan 8.380 nan 0.000 0.496 184 A N 2.723 125.470 122.820 -0.122 0.000 2.252 184 A HA 0.033 4.353 4.320 -0.000 0.000 0.207 184 A C 1.848 179.369 177.584 -0.105 0.000 1.194 184 A CA 1.065 53.043 52.037 -0.098 0.000 0.809 184 A CB -0.079 18.930 19.000 0.015 0.000 0.814 184 A HN 0.717 nan 8.150 nan 0.000 0.482 185 S N -0.029 115.603 115.700 -0.113 0.000 2.660 185 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 185 S C 1.381 175.927 174.600 -0.090 0.000 0.963 185 S CA 0.938 59.089 58.200 -0.082 0.000 0.932 185 S CB -0.268 62.891 63.200 -0.068 0.000 0.775 185 S HN 0.832 nan 8.310 nan 0.000 0.531 186 E N -0.735 119.386 120.200 -0.132 0.000 2.536 186 E HA 0.149 4.499 4.350 -0.000 0.000 0.220 186 E C 1.743 178.281 176.600 -0.103 0.000 0.876 186 E CA -0.336 55.991 56.400 -0.121 0.000 1.190 186 E CB -0.547 29.059 29.700 -0.157 0.000 1.191 186 E HN 0.348 nan 8.360 nan 0.000 0.557 187 L N 1.771 122.927 121.223 -0.112 0.000 2.072 187 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 187 L C 2.328 179.209 176.870 0.019 0.000 1.079 187 L CA 2.119 56.945 54.840 -0.023 0.000 0.752 187 L CB -0.897 41.207 42.059 0.075 0.000 0.906 187 L HN 0.261 nan 8.230 nan 0.000 0.436 188 A N -0.139 122.692 122.820 0.019 0.000 2.125 188 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 188 A C 2.171 179.771 177.584 0.028 0.000 1.156 188 A CA 1.704 53.768 52.037 0.045 0.000 0.671 188 A CB -0.357 18.666 19.000 0.038 0.000 0.794 188 A HN 0.427 nan 8.150 nan 0.000 0.459 189 K N -0.069 120.331 120.400 0.001 0.000 2.323 189 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 189 K C 1.772 178.366 176.600 -0.010 0.000 1.043 189 K CA 1.127 57.410 56.287 -0.005 0.000 0.997 189 K CB -0.024 32.464 32.500 -0.021 0.000 0.807 189 K HN 0.222 nan 8.250 nan 0.000 0.497 190 K N 0.539 120.932 120.400 -0.013 0.000 2.001 190 K HA 0.040 4.359 4.320 -0.000 0.000 0.208 190 K C -0.118 176.472 176.600 -0.016 0.000 1.048 190 K CA 0.943 57.217 56.287 -0.023 0.000 0.932 190 K CB -0.340 32.148 32.500 -0.021 0.000 0.715 190 K HN 0.066 nan 8.250 nan 0.000 0.437 191 I N 0.769 121.342 120.570 0.005 0.000 2.683 191 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 191 I C 0.795 176.932 176.117 0.033 0.000 1.175 191 I CA 0.964 62.276 61.300 0.020 0.000 1.429 191 I CB 0.654 38.680 38.000 0.042 0.000 1.371 191 I HN 0.397 nan 8.210 nan 0.000 0.569 192 G N 5.520 114.345 108.800 0.043 0.000 2.550 192 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 192 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 192 G C -0.814 174.144 174.900 0.096 0.000 1.402 192 G CA -1.025 44.109 45.100 0.057 0.000 0.784 192 G HN 0.785 nan 8.290 nan 0.000 0.482 193 I N -1.672 118.959 120.570 0.101 0.000 2.683 193 I HA 0.713 4.883 4.170 -0.000 0.000 0.286 193 I C -0.488 175.772 176.117 0.239 0.000 1.175 193 I CA -0.006 61.371 61.300 0.129 0.000 1.429 193 I CB 0.540 38.595 38.000 0.091 0.000 1.371 193 I HN 0.447 nan 8.210 nan 0.000 0.569 194 F N 0.000 119.957 119.950 0.012 0.000 2.286 194 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 194 F CA 0.000 58.005 58.000 0.009 0.000 1.383 194 F CB 0.000 39.005 39.000 0.008 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574