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 3gge_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKGIEKEV NVYKSEDSLG LTITDNGVGY AFIKRIKDGG DATA SEQUENCE VIDSVKTICV GDHIESINGE NIVGWRHYDV AKKLKELKKE ELFTMKLIEP DATA SEQUENCE KKSSEA 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -1 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 -1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 113 G N 1.938 110.689 108.800 -0.082 0.000 2.369 113 G HA2 0.111 4.072 3.960 0.000 0.000 0.307 113 G HA3 0.111 4.072 3.960 0.000 0.000 0.307 113 G C -1.543 173.329 174.900 -0.046 0.000 1.327 113 G CA -1.023 44.035 45.100 -0.071 0.000 0.963 113 G HN 0.367 nan 8.290 nan 0.000 0.590 114 I N 1.609 122.158 120.570 -0.035 0.000 2.691 114 I HA 0.082 4.253 4.170 0.000 0.000 0.288 114 I C 1.070 177.181 176.117 -0.011 0.000 1.143 114 I CA 0.504 61.792 61.300 -0.020 0.000 1.364 114 I CB 0.127 38.118 38.000 -0.015 0.000 1.435 114 I HN 0.620 nan 8.210 nan 0.000 0.551 115 E N 7.589 127.785 120.200 -0.006 0.000 2.338 115 E HA 0.227 4.577 4.350 0.000 0.000 0.272 115 E C -0.716 175.888 176.600 0.007 0.000 1.029 115 E CA -0.387 56.016 56.400 0.005 0.000 0.872 115 E CB 0.848 30.553 29.700 0.007 0.000 1.015 115 E HN 0.443 nan 8.360 nan 0.000 0.417 116 K N 3.213 123.621 120.400 0.014 0.000 2.422 116 K HA 0.279 4.599 4.320 0.000 0.000 0.251 116 K C -0.982 175.624 176.600 0.009 0.000 0.933 116 K CA -0.763 55.529 56.287 0.009 0.000 0.798 116 K CB 2.152 34.659 32.500 0.011 0.000 1.238 116 K HN 0.464 nan 8.250 nan 0.000 0.428 117 E N 2.147 122.348 120.200 0.000 0.000 2.183 117 E HA 0.419 4.769 4.350 0.000 0.000 0.271 117 E C -1.299 175.289 176.600 -0.019 0.000 0.919 117 E CA -0.932 55.465 56.400 -0.005 0.000 0.781 117 E CB 1.720 31.416 29.700 -0.006 0.000 1.140 117 E HN 0.418 nan 8.360 nan 0.000 0.402 118 V N 1.517 121.411 119.914 -0.034 0.000 2.841 118 V HA 0.594 4.714 4.120 0.000 0.000 0.310 118 V C -0.951 175.074 176.094 -0.115 0.000 1.090 118 V CA -1.086 61.176 62.300 -0.063 0.000 0.930 118 V CB 1.917 33.704 31.823 -0.060 0.000 1.014 118 V HN 0.580 nan 8.190 nan 0.000 0.425 119 N N 2.182 120.806 118.700 -0.127 0.000 2.430 119 N HA 0.759 5.499 4.740 0.000 0.000 0.292 119 N C -1.037 174.320 175.510 -0.255 0.000 1.051 119 N CA -0.291 52.648 53.050 -0.184 0.000 0.917 119 N CB 2.235 40.663 38.487 -0.100 0.000 1.164 119 N HN 0.688 nan 8.380 nan 0.000 0.484 120 V N 2.240 121.870 119.914 -0.474 0.000 2.709 120 V HA 0.240 4.360 4.120 0.000 0.000 0.308 120 V C -1.122 174.813 176.094 -0.265 0.000 1.062 120 V CA -0.871 61.163 62.300 -0.443 0.000 0.901 120 V CB 1.870 33.250 31.823 -0.739 0.000 1.003 120 V HN 0.563 nan 8.190 nan 0.000 0.425 121 Y N 3.872 124.092 120.300 -0.133 0.000 2.367 121 Y HA 0.396 4.947 4.550 0.000 0.000 0.342 121 Y C 0.640 176.594 175.900 0.090 0.000 0.979 121 Y CA -0.578 57.520 58.100 -0.003 0.000 1.161 121 Y CB 1.095 39.553 38.460 -0.003 0.000 1.155 121 Y HN 0.643 nan 8.280 nan 0.000 0.503 122 K N 4.414 124.716 120.400 -0.164 0.000 2.111 122 K HA 0.085 4.405 4.320 0.000 0.000 0.249 122 K C 0.632 177.041 176.600 -0.318 0.000 1.157 122 K CA 0.386 56.620 56.287 -0.089 0.000 1.048 122 K CB 0.072 32.582 32.500 0.017 0.000 1.498 122 K HN 0.884 nan 8.250 nan 0.000 0.344 123 S N 2.000 117.608 115.700 -0.153 0.000 2.414 123 S HA 0.014 4.484 4.470 0.000 0.000 0.227 123 S C 0.407 174.997 174.600 -0.018 0.000 1.022 123 S CA 0.278 58.445 58.200 -0.055 0.000 0.958 123 S CB 0.110 63.420 63.200 0.185 0.000 0.797 123 S HN 0.472 nan 8.310 nan 0.000 0.493 124 E N 1.010 121.208 120.200 -0.004 0.000 2.264 124 E HA 0.329 4.679 4.350 0.000 0.000 0.260 124 E C 0.002 176.596 176.600 -0.010 0.000 0.961 124 E CA -0.743 55.660 56.400 0.004 0.000 0.834 124 E CB 0.706 30.419 29.700 0.022 0.000 1.230 124 E HN 0.008 nan 8.360 nan 0.000 0.412 125 D N 0.352 120.748 120.400 -0.007 0.000 2.149 125 D HA -0.105 4.536 4.640 0.000 0.000 0.198 125 D C 0.610 176.905 176.300 -0.009 0.000 0.990 125 D CA 1.338 55.331 54.000 -0.012 0.000 0.839 125 D CB 0.275 41.071 40.800 -0.007 0.000 0.948 125 D HN 0.136 nan 8.370 nan 0.000 0.460 126 S N -0.638 115.064 115.700 0.003 0.000 2.472 126 S HA 0.369 4.839 4.470 0.000 0.000 0.303 126 S C 0.783 175.398 174.600 0.025 0.000 1.099 126 S CA -0.730 57.477 58.200 0.010 0.000 1.077 126 S CB 1.246 64.454 63.200 0.012 0.000 1.031 126 S HN -0.010 nan 8.310 nan 0.000 0.487 127 L N 3.832 125.075 121.223 0.034 0.000 2.477 127 L HA 0.328 4.668 4.340 0.000 0.000 0.220 127 L C 1.548 178.453 176.870 0.057 0.000 1.106 127 L CA 0.430 55.308 54.840 0.064 0.000 0.851 127 L CB -0.308 41.806 42.059 0.093 0.000 0.994 127 L HN 1.044 nan 8.230 nan 0.000 0.462 128 G N 1.632 110.456 108.800 0.040 0.000 2.291 128 G HA2 -0.222 3.738 3.960 0.000 0.000 0.271 128 G HA3 -0.222 3.738 3.960 0.000 0.000 0.271 128 G C -0.255 174.666 174.900 0.036 0.000 1.099 128 G CA 0.446 45.567 45.100 0.035 0.000 0.919 128 G HN 0.348 nan 8.290 nan 0.000 0.496 129 L N -3.303 117.940 121.223 0.033 0.000 2.469 129 L HA 0.995 5.335 4.340 0.000 0.000 0.256 129 L C -0.466 176.412 176.870 0.014 0.000 1.006 129 L CA -1.116 53.740 54.840 0.028 0.000 0.832 129 L CB 1.941 44.024 42.059 0.041 0.000 1.421 129 L HN 0.028 nan 8.230 nan 0.000 0.410 130 T N 2.467 117.021 114.554 -0.000 0.000 2.829 130 T HA 0.701 5.051 4.350 0.000 0.000 0.280 130 T C -0.343 174.320 174.700 -0.061 0.000 0.999 130 T CA -0.268 61.817 62.100 -0.026 0.000 0.983 130 T CB 1.648 70.496 68.868 -0.033 0.000 0.968 130 T HN 0.459 nan 8.240 nan 0.000 0.446 131 I N 1.675 122.194 120.570 -0.085 0.000 2.569 131 I HA 0.652 4.822 4.170 0.000 0.000 0.296 131 I C 0.243 176.195 176.117 -0.275 0.000 1.028 131 I CA -0.603 60.610 61.300 -0.144 0.000 1.082 131 I CB 2.453 40.425 38.000 -0.047 0.000 1.264 131 I HN 0.549 nan 8.210 nan 0.000 0.429 132 T N 2.590 116.848 114.554 -0.492 0.000 2.681 132 T HA 0.577 4.927 4.350 0.000 0.000 0.296 132 T C -2.038 172.271 174.700 -0.651 0.000 1.157 132 T CA -0.353 61.366 62.100 -0.635 0.000 1.025 132 T CB 1.802 70.254 68.868 -0.692 0.000 1.441 132 T HN 0.845 nan 8.240 nan 0.000 0.504 133 D N -0.338 119.810 120.400 -0.420 0.000 2.768 133 D HA 0.277 4.917 4.640 0.000 0.000 0.327 133 D C -0.036 176.318 176.300 0.089 0.000 1.302 133 D CA -0.526 53.408 54.000 -0.110 0.000 0.897 133 D CB -0.003 40.820 40.800 0.038 0.000 1.420 133 D HN 0.497 nan 8.370 nan 0.000 0.494 134 N N -1.105 117.717 118.700 0.204 0.000 2.280 134 N HA 0.268 5.008 4.740 0.000 0.000 0.192 134 N C 1.336 176.932 175.510 0.143 0.000 1.109 134 N CA 0.858 54.034 53.050 0.209 0.000 0.855 134 N CB 0.701 39.337 38.487 0.248 0.000 0.974 134 N HN 0.952 nan 8.380 nan 0.000 0.482 135 G N -1.602 107.271 108.800 0.121 0.000 2.218 135 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 135 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 135 G C 0.466 175.416 174.900 0.083 0.000 0.994 135 G CA 0.244 45.404 45.100 0.099 0.000 0.637 135 G HN 0.270 nan 8.290 nan 0.000 0.505 136 V N -0.809 119.160 119.914 0.092 0.000 3.261 136 V HA 0.730 4.850 4.120 0.000 0.000 0.212 136 V C 1.229 177.368 176.094 0.076 0.000 1.381 136 V CA 1.435 63.780 62.300 0.074 0.000 1.322 136 V CB 0.683 32.557 31.823 0.085 0.000 1.188 136 V HN 1.798 nan 8.190 nan 0.000 0.520 137 G N -1.946 106.932 108.800 0.130 0.000 2.315 137 G HA2 0.401 4.361 3.960 0.000 0.000 0.294 137 G HA3 0.401 4.361 3.960 0.000 0.000 0.294 137 G C -1.452 173.620 174.900 0.287 0.000 1.300 137 G CA -0.219 44.959 45.100 0.130 0.000 0.843 137 G HN 0.219 nan 8.290 nan 0.000 0.527 138 Y N -1.611 118.776 120.300 0.144 0.000 2.973 138 Y HA 0.013 4.564 4.550 0.001 0.000 0.153 138 Y C 1.298 177.345 175.900 0.246 0.000 1.748 138 Y CA 0.609 58.838 58.100 0.214 0.000 0.920 138 Y CB -1.755 36.885 38.460 0.300 0.000 1.478 138 Y HN 1.630 nan 8.280 nan 0.000 0.366 139 A N 1.975 124.928 122.820 0.222 0.000 2.448 139 A HA 0.586 4.906 4.320 0.000 0.000 0.239 139 A C 0.067 177.701 177.584 0.083 0.000 1.080 139 A CA 0.649 52.733 52.037 0.079 0.000 0.779 139 A CB 0.237 19.244 19.000 0.012 0.000 1.026 139 A HN 0.889 nan 8.150 nan 0.000 0.499 140 F N -1.477 118.374 119.950 -0.165 0.000 2.692 140 F HA 0.749 5.276 4.527 0.000 0.000 0.320 140 F C -0.784 174.937 175.800 -0.133 0.000 1.123 140 F CA -1.529 56.312 58.000 -0.265 0.000 0.961 140 F CB 1.083 39.671 39.000 -0.686 0.000 1.383 140 F HN 0.359 nan 8.300 nan 0.000 0.483 141 I N 2.267 122.934 120.570 0.162 0.000 2.352 141 I HA 0.260 4.430 4.170 0.000 0.000 0.290 141 I C 0.837 177.031 176.117 0.129 0.000 1.036 141 I CA -0.290 61.055 61.300 0.075 0.000 1.336 141 I CB 1.629 39.682 38.000 0.088 0.000 1.407 141 I HN 0.814 nan 8.210 nan 0.000 0.497 142 K N 5.896 126.296 120.400 0.000 0.000 2.202 142 K HA 0.230 4.550 4.320 0.000 0.000 0.201 142 K C 0.549 177.172 176.600 0.039 0.000 1.051 142 K CA 0.579 56.885 56.287 0.032 0.000 0.977 142 K CB 0.572 33.020 32.500 -0.085 0.000 0.792 142 K HN 0.533 nan 8.250 nan 0.000 0.469 143 R N 0.101 120.611 120.500 0.016 0.000 2.698 143 R HA 0.471 4.811 4.340 0.000 0.000 0.275 143 R C -1.312 175.002 176.300 0.024 0.000 1.001 143 R CA -0.616 55.496 56.100 0.020 0.000 0.896 143 R CB 2.076 32.381 30.300 0.008 0.000 1.218 143 R HN -0.014 nan 8.270 nan 0.000 0.462 144 I N 1.965 122.551 120.570 0.027 0.000 2.447 144 I HA 0.281 4.451 4.170 0.000 0.000 0.287 144 I C -0.422 175.709 176.117 0.024 0.000 1.023 144 I CA -0.753 60.564 61.300 0.028 0.000 1.083 144 I CB 2.055 40.075 38.000 0.032 0.000 1.245 144 I HN 0.339 nan 8.210 nan 0.000 0.434 145 K N 5.364 125.778 120.400 0.024 0.000 2.339 145 K HA 0.132 4.452 4.320 0.000 0.000 0.286 145 K C -0.533 176.080 176.600 0.021 0.000 1.050 145 K CA -0.485 55.814 56.287 0.021 0.000 0.956 145 K CB 0.538 33.050 32.500 0.020 0.000 0.990 145 K HN 0.381 nan 8.250 nan 0.000 0.475 146 D N 3.501 123.912 120.400 0.018 0.000 2.531 146 D HA 0.054 4.694 4.640 0.000 0.000 0.239 146 D C 1.082 177.393 176.300 0.018 0.000 1.144 146 D CA 1.712 55.723 54.000 0.017 0.000 0.869 146 D CB 0.709 41.517 40.800 0.015 0.000 1.160 146 D HN 0.851 nan 8.370 nan 0.000 0.484 147 G N 1.696 110.508 108.800 0.020 0.000 2.159 147 G HA2 -0.166 3.794 3.960 0.000 0.000 0.256 147 G HA3 -0.166 3.794 3.960 0.000 0.000 0.256 147 G C 0.722 175.637 174.900 0.026 0.000 0.977 147 G CA 0.144 45.257 45.100 0.021 0.000 0.652 147 G HN 0.814 nan 8.290 nan 0.000 0.531 148 G N -1.422 107.395 108.800 0.028 0.000 2.535 148 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 148 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 148 G C 1.191 176.116 174.900 0.042 0.000 1.237 148 G CA 0.296 45.417 45.100 0.035 0.000 0.986 148 G HN 0.643 nan 8.290 nan 0.000 0.494 149 V N 0.503 120.449 119.914 0.053 0.000 2.295 149 V HA -0.145 3.975 4.120 0.000 0.000 0.246 149 V C 2.758 178.885 176.094 0.055 0.000 1.049 149 V CA 1.161 63.499 62.300 0.063 0.000 1.024 149 V CB -0.492 31.382 31.823 0.085 0.000 0.648 149 V HN 0.544 nan 8.190 nan 0.000 0.447 150 I N 0.327 120.932 120.570 0.058 0.000 2.315 150 I HA -0.193 3.977 4.170 0.000 0.000 0.248 150 I C 2.388 178.526 176.117 0.036 0.000 1.117 150 I CA 1.761 63.092 61.300 0.051 0.000 1.404 150 I CB -1.259 36.778 38.000 0.062 0.000 1.071 150 I HN 0.399 nan 8.210 nan 0.000 0.419 151 D N 1.180 121.600 120.400 0.034 0.000 2.158 151 D HA -0.181 4.459 4.640 0.000 0.000 0.197 151 D C 2.283 178.596 176.300 0.022 0.000 0.995 151 D CA 1.747 55.763 54.000 0.027 0.000 0.846 151 D CB 0.140 40.955 40.800 0.025 0.000 0.941 151 D HN 0.364 nan 8.370 nan 0.000 0.456 152 S N -0.984 114.730 115.700 0.024 0.000 2.453 152 S HA -0.042 4.428 4.470 0.000 0.000 0.231 152 S C 0.950 175.557 174.600 0.011 0.000 1.005 152 S CA 0.118 58.329 58.200 0.018 0.000 0.949 152 S CB -0.124 63.090 63.200 0.023 0.000 0.774 152 S HN 0.007 nan 8.310 nan 0.000 0.510 153 V N 3.388 123.308 119.914 0.011 0.000 2.299 153 V HA 0.289 4.409 4.120 0.000 0.000 0.255 153 V C 0.698 176.795 176.094 0.003 0.000 1.100 153 V CA -0.488 61.812 62.300 0.000 0.000 0.938 153 V CB 0.747 32.564 31.823 -0.011 0.000 1.139 153 V HN 0.289 nan 8.190 nan 0.000 0.490 154 K N 1.956 122.357 120.400 0.003 0.000 2.525 154 K HA -0.023 4.297 4.320 0.000 0.000 0.192 154 K C 1.922 178.525 176.600 0.005 0.000 1.029 154 K CA 0.891 57.182 56.287 0.006 0.000 1.029 154 K CB -0.165 32.338 32.500 0.004 0.000 0.814 154 K HN 0.822 nan 8.250 nan 0.000 0.503 155 T N -1.596 112.959 114.554 0.002 0.000 3.085 155 T HA 0.129 4.479 4.350 0.000 0.000 0.263 155 T C 1.076 175.783 174.700 0.011 0.000 1.127 155 T CA 0.069 62.171 62.100 0.003 0.000 1.103 155 T CB -0.136 68.730 68.868 -0.003 0.000 0.921 155 T HN -0.022 nan 8.240 nan 0.000 0.510 156 I N 1.834 122.412 120.570 0.014 0.000 2.365 156 I HA 0.367 4.538 4.170 0.000 0.000 0.291 156 I C -0.249 175.886 176.117 0.031 0.000 1.004 156 I CA -0.987 60.329 61.300 0.026 0.000 1.311 156 I CB 0.902 38.919 38.000 0.029 0.000 1.401 156 I HN 0.253 nan 8.210 nan 0.000 0.491 157 C N 4.979 124.303 119.300 0.040 0.000 2.802 157 C HA 0.406 4.866 4.460 0.000 0.000 0.307 157 C C 0.218 175.241 174.990 0.054 0.000 1.222 157 C CA -0.890 58.152 59.018 0.040 0.000 1.580 157 C CB 1.646 29.405 27.740 0.032 0.000 2.119 157 C HN 0.449 nan 8.230 nan 0.000 0.479 158 V N 2.647 122.592 119.914 0.052 0.000 2.584 158 V HA 0.372 4.492 4.120 0.000 0.000 0.303 158 V C 1.397 177.532 176.094 0.068 0.000 1.035 158 V CA 2.622 64.964 62.300 0.069 0.000 1.172 158 V CB 0.106 31.963 31.823 0.057 0.000 0.896 158 V HN 1.433 nan 8.190 nan 0.000 0.486 159 G N 3.929 112.791 108.800 0.104 0.000 2.232 159 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 159 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 159 G C -0.059 174.873 174.900 0.054 0.000 0.996 159 G CA -0.037 45.079 45.100 0.027 0.000 0.626 159 G HN 0.667 nan 8.290 nan 0.000 0.509 160 D N 1.606 122.068 120.400 0.103 0.000 2.424 160 D HA 0.352 4.992 4.640 0.000 0.000 0.244 160 D C 0.523 176.929 176.300 0.176 0.000 1.134 160 D CA 0.304 54.389 54.000 0.141 0.000 0.881 160 D CB 0.198 41.060 40.800 0.104 0.000 1.191 160 D HN 0.468 nan 8.370 nan 0.000 0.445 161 H N 1.816 120.956 119.070 0.116 0.000 2.502 161 H HA 0.307 4.863 4.556 0.000 0.000 0.327 161 H C 0.067 175.493 175.328 0.163 0.000 1.099 161 H CA -0.520 55.641 56.048 0.188 0.000 1.323 161 H CB 1.214 31.061 29.762 0.141 0.000 1.450 161 H HN 0.190 nan 8.280 nan 0.000 0.502 162 I N 2.331 123.047 120.570 0.243 0.000 2.297 162 I HA -0.027 4.143 4.170 0.000 0.000 0.291 162 I C 1.550 177.745 176.117 0.131 0.000 1.033 162 I CA 0.270 61.656 61.300 0.144 0.000 1.253 162 I CB 1.122 39.164 38.000 0.071 0.000 1.396 162 I HN 0.709 nan 8.210 nan 0.000 0.476 163 E N 4.604 124.874 120.200 0.117 0.000 2.190 163 E HA 0.005 4.355 4.350 0.000 0.000 0.191 163 E C 0.224 176.790 176.600 -0.058 0.000 0.978 163 E CA 0.449 56.899 56.400 0.083 0.000 0.839 163 E CB 0.502 30.279 29.700 0.129 0.000 0.787 163 E HN 0.695 nan 8.360 nan 0.000 0.473 164 S N -0.837 114.829 115.700 -0.056 0.000 2.565 164 S HA 0.520 4.990 4.470 0.000 0.000 0.269 164 S C -0.940 173.615 174.600 -0.074 0.000 1.153 164 S CA -1.036 57.095 58.200 -0.114 0.000 0.835 164 S CB 1.226 64.377 63.200 -0.081 0.000 1.122 164 S HN 0.132 nan 8.310 nan 0.000 0.462 165 I N 1.932 122.436 120.570 -0.110 0.000 2.447 165 I HA 0.437 4.607 4.170 0.000 0.000 0.287 165 I C -0.506 175.605 176.117 -0.009 0.000 1.023 165 I CA -0.691 60.594 61.300 -0.026 0.000 1.083 165 I CB 1.668 39.618 38.000 -0.083 0.000 1.245 165 I HN 0.796 nan 8.210 nan 0.000 0.434 166 N N 5.071 123.812 118.700 0.068 0.000 2.707 166 N HA -0.216 4.524 4.740 0.000 0.000 0.253 166 N C 0.999 176.516 175.510 0.011 0.000 0.998 166 N CA 1.424 54.507 53.050 0.055 0.000 0.751 166 N CB -0.766 37.757 38.487 0.061 0.000 0.920 166 N HN 1.184 nan 8.380 nan 0.000 0.539 167 G N -0.753 108.045 108.800 -0.004 0.000 2.184 167 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 167 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 167 G C -0.124 174.751 174.900 -0.042 0.000 0.975 167 G CA 0.687 45.777 45.100 -0.017 0.000 0.642 167 G HN 0.677 nan 8.290 nan 0.000 0.536 168 E N 0.825 120.981 120.200 -0.073 0.000 2.194 168 E HA 0.334 4.684 4.350 0.000 0.000 0.284 168 E C 0.211 176.685 176.600 -0.209 0.000 1.035 168 E CA -0.835 55.496 56.400 -0.115 0.000 0.836 168 E CB 0.240 29.867 29.700 -0.122 0.000 1.070 168 E HN 0.193 nan 8.360 nan 0.000 0.401 169 N N 4.667 123.261 118.700 -0.177 0.000 2.468 169 N HA -0.011 4.730 4.740 0.000 0.000 0.265 169 N C 0.368 175.612 175.510 -0.444 0.000 1.199 169 N CA 0.247 53.161 53.050 -0.227 0.000 0.928 169 N CB 0.533 38.942 38.487 -0.130 0.000 1.059 169 N HN 0.660 nan 8.380 nan 0.000 0.467 170 I N 0.598 120.832 120.570 -0.560 0.000 4.050 170 I HA 0.255 4.425 4.170 0.000 0.000 0.327 170 I C -0.331 175.476 176.117 -0.516 0.000 1.473 170 I CA -0.517 60.236 61.300 -0.912 0.000 1.124 170 I CB 0.333 37.704 38.000 -1.050 0.000 1.129 170 I HN -0.042 nan 8.210 nan 0.000 0.428 171 V N 3.918 123.545 119.914 -0.479 0.000 2.583 171 V HA 0.145 4.265 4.120 0.000 0.000 0.302 171 V C 1.581 177.501 176.094 -0.289 0.000 1.033 171 V CA 1.691 63.583 62.300 -0.679 0.000 1.194 171 V CB -0.428 30.958 31.823 -0.729 0.000 0.879 171 V HN 0.871 nan 8.190 nan 0.000 0.482 172 G N 4.083 112.773 108.800 -0.183 0.000 2.157 172 G HA2 -0.217 3.743 3.960 0.000 0.000 0.248 172 G HA3 -0.217 3.743 3.960 0.000 0.000 0.248 172 G C -0.287 174.733 174.900 0.200 0.000 0.979 172 G CA -0.268 44.852 45.100 0.032 0.000 0.650 172 G HN 0.591 nan 8.290 nan 0.000 0.529 173 W N 1.570 122.787 121.300 -0.139 0.000 2.313 173 W HA 0.770 5.429 4.660 -0.001 0.000 0.328 173 W C 0.899 177.297 176.519 -0.202 0.000 1.197 173 W CA -1.236 56.017 57.345 -0.152 0.000 1.235 173 W CB 0.491 29.869 29.460 -0.137 0.000 1.158 173 W HN -0.014 nan 8.180 nan 0.000 0.578 174 R N 1.262 121.661 120.500 -0.168 0.000 2.637 174 R HA 0.064 4.404 4.340 0.000 0.000 0.269 174 R C 1.514 177.523 176.300 -0.485 0.000 1.089 174 R CA -0.229 55.600 56.100 -0.452 0.000 1.177 174 R CB -0.291 29.403 30.300 -1.011 0.000 1.091 174 R HN 0.768 nan 8.270 nan 0.000 0.540 175 H N -0.112 118.719 119.070 -0.398 0.000 2.352 175 H HA -0.193 4.363 4.556 0.001 0.000 0.299 175 H C 1.674 176.911 175.328 -0.151 0.000 1.097 175 H CA 2.268 58.186 56.048 -0.218 0.000 1.311 175 H CB -0.819 28.845 29.762 -0.163 0.000 1.377 175 H HN 0.744 nan 8.280 nan 0.000 0.504 176 Y N 0.077 120.084 120.300 -0.487 0.000 2.274 176 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 176 Y C 1.543 177.387 175.900 -0.094 0.000 1.145 176 Y CA 0.823 58.790 58.100 -0.221 0.000 1.203 176 Y CB -0.493 37.792 38.460 -0.292 0.000 0.984 176 Y HN 0.136 nan 8.280 nan 0.000 0.533 177 D N 0.725 121.061 120.400 -0.107 0.000 2.144 177 D HA -0.116 4.525 4.640 0.000 0.000 0.200 177 D C 2.362 178.779 176.300 0.195 0.000 0.978 177 D CA 1.343 55.346 54.000 0.006 0.000 0.833 177 D CB -0.188 40.484 40.800 -0.215 0.000 0.961 177 D HN 0.356 nan 8.370 nan 0.000 0.470 178 V N 1.488 121.528 119.914 0.209 0.000 2.307 178 V HA -0.207 3.913 4.120 0.000 0.000 0.245 178 V C 2.532 178.693 176.094 0.110 0.000 1.045 178 V CA 1.796 64.223 62.300 0.213 0.000 1.024 178 V CB -0.675 31.213 31.823 0.108 0.000 0.651 178 V HN 0.164 nan 8.190 nan 0.000 0.449 179 A N -0.306 122.565 122.820 0.085 0.000 1.930 179 A HA -0.246 4.074 4.320 0.000 0.000 0.217 179 A C 2.290 179.903 177.584 0.048 0.000 1.175 179 A CA 2.085 54.159 52.037 0.061 0.000 0.627 179 A CB -0.462 18.588 19.000 0.083 0.000 0.815 179 A HN 0.525 nan 8.150 nan 0.000 0.443 180 K N -0.204 120.237 120.400 0.069 0.000 2.063 180 K HA -0.227 4.094 4.320 0.000 0.000 0.208 180 K C 2.105 178.727 176.600 0.037 0.000 1.048 180 K CA 1.911 58.225 56.287 0.047 0.000 0.928 180 K CB -0.114 32.415 32.500 0.047 0.000 0.713 180 K HN 0.267 nan 8.250 nan 0.000 0.442 181 K N 0.888 121.339 120.400 0.085 0.000 2.026 181 K HA -0.072 4.248 4.320 0.000 0.000 0.208 181 K C 1.870 178.440 176.600 -0.051 0.000 1.048 181 K CA 1.443 57.773 56.287 0.073 0.000 0.929 181 K CB -0.303 32.310 32.500 0.189 0.000 0.713 181 K HN 0.178 nan 8.250 nan 0.000 0.439 182 L N 0.351 121.526 121.223 -0.080 0.000 2.046 182 L HA -0.184 4.156 4.340 0.000 0.000 0.208 182 L C 2.310 179.082 176.870 -0.163 0.000 1.077 182 L CA 1.505 56.231 54.840 -0.191 0.000 0.747 182 L CB -0.343 41.636 42.059 -0.134 0.000 0.896 182 L HN 0.170 nan 8.230 nan 0.000 0.432 183 K N -0.060 120.292 120.400 -0.080 0.000 2.147 183 K HA -0.170 4.150 4.320 0.000 0.000 0.205 183 K C 1.883 178.442 176.600 -0.068 0.000 1.049 183 K CA 1.200 57.451 56.287 -0.061 0.000 0.936 183 K CB -0.000 32.484 32.500 -0.027 0.000 0.722 183 K HN 0.357 nan 8.250 nan 0.000 0.446 184 E N 0.468 120.629 120.200 -0.065 0.000 2.371 184 E HA 0.003 4.354 4.350 0.000 0.000 0.194 184 E C -0.048 176.505 176.600 -0.078 0.000 1.012 184 E CA -0.097 56.270 56.400 -0.054 0.000 0.860 184 E CB 0.130 29.813 29.700 -0.028 0.000 0.811 184 E HN 0.195 nan 8.360 nan 0.000 0.502 185 L N 2.271 123.414 121.223 -0.134 0.000 2.514 185 L HA -0.029 4.311 4.340 0.000 0.000 0.280 185 L C 0.540 177.343 176.870 -0.111 0.000 1.223 185 L CA 0.349 55.093 54.840 -0.160 0.000 0.864 185 L CB 0.211 42.071 42.059 -0.332 0.000 1.118 185 L HN -0.074 nan 8.230 nan 0.000 0.494 186 K N 3.161 123.517 120.400 -0.074 0.000 2.401 186 K HA 0.068 4.389 4.320 0.000 0.000 0.278 186 K C -0.018 176.535 176.600 -0.077 0.000 1.018 186 K CA -0.189 56.064 56.287 -0.056 0.000 0.981 186 K CB 0.585 33.066 32.500 -0.031 0.000 0.933 186 K HN 0.374 nan 8.250 nan 0.000 0.477 187 K N 2.101 122.456 120.400 -0.075 0.000 2.380 187 K HA -0.097 4.223 4.320 0.000 0.000 0.267 187 K C -0.254 176.263 176.600 -0.138 0.000 0.990 187 K CA 0.438 56.663 56.287 -0.103 0.000 0.946 187 K CB 0.391 32.853 32.500 -0.064 0.000 0.937 187 K HN 0.542 nan 8.250 nan 0.000 0.491 188 E N 1.001 121.036 120.200 -0.274 0.000 2.389 188 E HA -0.247 4.103 4.350 0.000 0.000 0.243 188 E C -1.105 175.336 176.600 -0.265 0.000 1.154 188 E CA 1.062 57.258 56.400 -0.339 0.000 0.723 188 E CB -1.260 28.433 29.700 -0.011 0.000 1.261 188 E HN 0.605 nan 8.360 nan 0.000 0.390 189 E N -0.180 119.803 120.200 -0.363 0.000 2.331 189 E HA 0.427 4.777 4.350 0.000 0.000 0.275 189 E C -0.015 176.597 176.600 0.021 0.000 0.895 189 E CA -0.882 55.486 56.400 -0.053 0.000 0.753 189 E CB 1.961 31.672 29.700 0.018 0.000 1.216 189 E HN 0.010 nan 8.360 nan 0.000 0.434 190 L N 3.614 124.966 121.223 0.216 0.000 2.485 190 L HA 0.222 4.562 4.340 0.000 0.000 0.275 190 L C -0.400 176.598 176.870 0.215 0.000 1.207 190 L CA 0.404 55.362 54.840 0.197 0.000 0.855 190 L CB -0.064 42.085 42.059 0.151 0.000 1.114 190 L HN 0.493 nan 8.230 nan 0.000 0.485 191 F N 0.696 120.664 119.950 0.030 0.000 2.620 191 F HA 0.766 5.293 4.527 0.000 0.000 0.320 191 F C -0.226 175.584 175.800 0.016 0.000 1.069 191 F CA -0.839 57.168 58.000 0.012 0.000 0.953 191 F CB 1.670 40.666 39.000 -0.006 0.000 1.322 191 F HN 0.399 nan 8.300 nan 0.000 0.479 192 T N -0.230 114.393 114.554 0.115 0.000 2.924 192 T HA 0.787 5.137 4.350 0.000 0.000 0.291 192 T C -0.911 173.846 174.700 0.095 0.000 1.045 192 T CA -0.817 61.276 62.100 -0.011 0.000 1.015 192 T CB 1.861 70.735 68.868 0.011 0.000 1.103 192 T HN 0.850 nan 8.240 nan 0.000 0.496 193 M N 1.173 120.789 119.600 0.027 0.000 2.470 193 M HA 0.437 4.917 4.480 0.000 0.000 0.285 193 M C -1.108 175.208 176.300 0.027 0.000 1.213 193 M CA -0.913 54.425 55.300 0.062 0.000 0.901 193 M CB 3.093 35.750 32.600 0.096 0.000 1.718 193 M HN 0.506 nan 8.290 nan 0.000 0.469 194 K N 2.891 123.308 120.400 0.027 0.000 2.213 194 K HA 0.826 5.146 4.320 0.000 0.000 0.270 194 K C -0.924 175.707 176.600 0.051 0.000 1.002 194 K CA -0.483 55.821 56.287 0.029 0.000 0.868 194 K CB 1.251 33.764 32.500 0.022 0.000 1.093 194 K HN 0.569 nan 8.250 nan 0.000 0.454 195 L N 1.907 123.163 121.223 0.056 0.000 2.279 195 L HA 0.716 5.056 4.340 0.000 0.000 0.262 195 L C -0.369 176.545 176.870 0.075 0.000 1.019 195 L CA -1.287 53.602 54.840 0.082 0.000 0.823 195 L CB 1.792 43.895 42.059 0.073 0.000 1.358 195 L HN 0.510 nan 8.230 nan 0.000 0.432 196 I N 0.412 121.039 120.570 0.094 0.000 2.607 196 I HA 0.272 4.442 4.170 0.000 0.000 0.290 196 I C -0.928 175.216 176.117 0.046 0.000 1.129 196 I CA -0.340 60.987 61.300 0.045 0.000 1.042 196 I CB 2.519 40.522 38.000 0.005 0.000 1.242 196 I HN 0.550 nan 8.210 nan 0.000 0.421 197 E N 7.407 127.614 120.200 0.011 0.000 2.092 197 E HA 0.455 4.805 4.350 0.000 0.000 0.271 197 E C -2.463 174.114 176.600 -0.038 0.000 0.919 197 E CA -1.801 54.604 56.400 0.009 0.000 0.760 197 E CB 1.323 31.027 29.700 0.008 0.000 1.106 197 E HN 0.225 nan 8.360 nan 0.000 0.408 198 P HA 0.086 nan 4.420 nan 0.000 0.274 198 P C -0.722 176.526 177.300 -0.087 0.000 1.246 198 P CA -0.321 62.704 63.100 -0.124 0.000 0.795 198 P CB 0.681 32.271 31.700 -0.183 0.000 1.006 199 K N 0.305 120.648 120.400 -0.094 0.000 2.098 199 K HA 0.151 4.471 4.320 0.000 0.000 0.244 199 K C 1.288 177.849 176.600 -0.065 0.000 1.014 199 K CA -0.443 55.802 56.287 -0.069 0.000 0.917 199 K CB 0.565 33.025 32.500 -0.067 0.000 1.072 199 K HN 0.064 nan 8.250 nan 0.000 0.477 200 K N 0.252 120.623 120.400 -0.049 0.000 2.296 200 K HA 0.053 4.373 4.320 0.000 0.000 0.200 200 K C 0.638 177.211 176.600 -0.044 0.000 1.048 200 K CA 0.532 56.792 56.287 -0.044 0.000 0.966 200 K CB 0.258 32.738 32.500 -0.033 0.000 0.754 200 K HN 0.526 nan 8.250 nan 0.000 0.466 201 S N -0.572 115.101 115.700 -0.045 0.000 2.627 201 S HA 0.655 5.125 4.470 0.000 0.000 0.283 201 S C -0.961 173.610 174.600 -0.049 0.000 1.127 201 S CA -0.812 57.363 58.200 -0.042 0.000 0.863 201 S CB 2.290 65.470 63.200 -0.033 0.000 1.121 201 S HN 0.219 nan 8.310 nan 0.000 0.479 202 S N 1.091 116.764 115.700 -0.045 0.000 2.571 202 S HA 0.413 4.883 4.470 0.000 0.000 0.284 202 S C -1.167 173.411 174.600 -0.036 0.000 1.128 202 S CA -0.855 57.317 58.200 -0.048 0.000 0.970 202 S CB 1.667 64.833 63.200 -0.057 0.000 1.039 202 S HN 0.659 nan 8.310 nan 0.000 0.485 203 E N 1.202 121.382 120.200 -0.034 0.000 2.266 203 E HA 0.687 5.037 4.350 0.000 0.000 0.277 203 E C -0.151 176.434 176.600 -0.024 0.000 1.018 203 E CA -0.372 56.013 56.400 -0.026 0.000 0.840 203 E CB 1.238 30.924 29.700 -0.023 0.000 1.082 203 E HN 0.701 nan 8.360 nan 0.000 0.395 204 A N 0.000 122.809 122.820 -0.019 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 204 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486