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 2guz_1_O DATA FIRST_RESID 98 DATA SEQUENCE GFLKGGFDPK MNSKEALQIL NLTENTLTKK KLKEVHRKIM LANHPDKGGS DATA SEQUENCE PFLATKINEA KDFLEKRGIS K 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.000 98 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 98 G C 0.000 174.740 174.900 -0.267 0.000 0.000 98 G CA 0.000 44.978 45.100 -0.203 0.000 0.000 99 F N 0.610 120.549 119.950 -0.019 0.000 2.410 99 F HA 0.485 5.012 4.527 0.000 0.000 0.334 99 F C 1.374 177.155 175.800 -0.031 0.000 1.134 99 F CA -0.432 57.553 58.000 -0.025 0.000 1.227 99 F CB 0.804 39.789 39.000 -0.025 0.000 1.194 99 F HN 0.139 nan 8.300 nan 0.000 0.571 100 L N 2.902 124.221 121.223 0.160 0.000 2.473 100 L HA 0.150 4.491 4.340 0.000 0.000 0.268 100 L C 0.195 177.094 176.870 0.049 0.000 1.215 100 L CA -0.329 54.547 54.840 0.059 0.000 0.823 100 L CB 0.161 42.230 42.059 0.016 0.000 1.099 100 L HN 0.525 nan 8.230 nan 0.000 0.483 101 K N 1.160 121.567 120.400 0.012 0.000 2.118 101 K HA 0.673 4.993 4.320 0.000 0.000 0.254 101 K C 0.121 176.702 176.600 -0.032 0.000 0.961 101 K CA -0.171 56.115 56.287 -0.001 0.000 0.876 101 K CB 1.726 34.227 32.500 0.002 0.000 1.077 101 K HN 0.830 nan 8.250 nan 0.000 0.440 102 G N 0.293 109.070 108.800 -0.037 0.000 2.712 102 G HA2 -0.102 3.858 3.960 0.000 0.000 0.683 102 G HA3 -0.102 3.858 3.960 0.000 0.000 0.683 102 G C -0.025 174.820 174.900 -0.092 0.000 1.320 102 G CA -0.595 44.476 45.100 -0.048 0.000 0.847 102 G HN 0.810 nan 8.290 nan 0.000 0.553 103 G N -1.258 107.501 108.800 -0.069 0.000 2.641 103 G HA2 0.736 4.696 3.960 0.000 0.000 0.239 103 G HA3 0.736 4.696 3.960 0.000 0.000 0.239 103 G C -0.202 174.615 174.900 -0.139 0.000 1.402 103 G CA -0.831 44.217 45.100 -0.087 0.000 1.046 103 G HN 0.716 nan 8.290 nan 0.000 0.565 104 F N 0.332 120.330 119.950 0.081 0.000 2.382 104 F HA 0.249 4.776 4.527 0.000 0.000 0.331 104 F C 0.755 176.575 175.800 0.034 0.000 1.121 104 F CA -0.461 57.571 58.000 0.052 0.000 1.183 104 F CB 0.758 39.800 39.000 0.070 0.000 1.207 104 F HN 0.158 nan 8.300 nan 0.000 0.555 105 D N 3.291 123.808 120.400 0.195 0.000 2.400 105 D HA 0.027 4.668 4.640 0.000 0.000 0.238 105 D C -1.145 175.215 176.300 0.100 0.000 1.157 105 D CA -0.967 53.091 54.000 0.097 0.000 0.889 105 D CB 0.395 41.217 40.800 0.036 0.000 1.199 105 D HN 0.233 nan 8.370 nan 0.000 0.436 106 P HA -0.147 nan 4.420 nan 0.000 0.216 106 P C 0.065 177.386 177.300 0.035 0.000 1.150 106 P CA 1.637 64.770 63.100 0.054 0.000 0.843 106 P CB 0.229 31.951 31.700 0.036 0.000 0.787 107 K N -1.673 118.733 120.400 0.009 0.000 2.443 107 K HA 0.584 4.905 4.320 0.000 0.000 0.251 107 K C -0.584 175.963 176.600 -0.088 0.000 0.972 107 K CA -1.457 54.817 56.287 -0.020 0.000 0.833 107 K CB 1.324 33.822 32.500 -0.004 0.000 1.317 107 K HN -0.282 nan 8.250 nan 0.000 0.441 108 M N 2.862 122.372 119.600 -0.149 0.000 2.219 108 M HA 0.135 4.615 4.480 0.000 0.000 0.353 108 M C -1.122 174.758 176.300 -0.701 0.000 1.304 108 M CA 0.587 55.680 55.300 -0.344 0.000 1.115 108 M CB -0.200 32.216 32.600 -0.306 0.000 1.664 108 M HN 0.797 nan 8.290 nan 0.000 0.459 109 N N 1.446 119.677 118.700 -0.782 0.000 2.571 109 N HA 0.519 5.259 4.740 0.000 0.000 0.273 109 N C -0.240 174.882 175.510 -0.646 0.000 1.340 109 N CA -0.868 51.707 53.050 -0.792 0.000 0.789 109 N CB 1.020 39.355 38.487 -0.254 0.000 1.514 109 N HN 0.483 nan 8.380 nan 0.000 0.499 110 S N -0.174 115.441 115.700 -0.142 0.000 2.359 110 S HA -0.208 4.262 4.470 0.000 0.000 0.224 110 S C 1.479 176.096 174.600 0.027 0.000 1.035 110 S CA 1.254 59.541 58.200 0.145 0.000 1.018 110 S CB -0.423 62.924 63.200 0.246 0.000 0.876 110 S HN 0.643 nan 8.310 nan 0.000 0.448 111 K N 1.042 121.440 120.400 -0.004 0.000 2.032 111 K HA -0.172 4.148 4.320 0.000 0.000 0.209 111 K C 2.314 178.904 176.600 -0.016 0.000 1.048 111 K CA 1.671 57.958 56.287 -0.001 0.000 0.927 111 K CB -0.171 32.327 32.500 -0.003 0.000 0.712 111 K HN 0.431 nan 8.250 nan 0.000 0.441 112 E N -0.197 119.973 120.200 -0.050 0.000 2.072 112 E HA -0.176 4.174 4.350 0.000 0.000 0.191 112 E C 1.811 178.403 176.600 -0.014 0.000 0.985 112 E CA 0.966 57.349 56.400 -0.027 0.000 0.801 112 E CB -0.143 29.538 29.700 -0.031 0.000 0.750 112 E HN 0.402 nan 8.360 nan 0.000 0.452 113 A N 1.150 123.932 122.820 -0.063 0.000 1.892 113 A HA -0.218 4.102 4.320 0.000 0.000 0.218 113 A C 2.204 179.813 177.584 0.042 0.000 1.188 113 A CA 1.615 53.646 52.037 -0.011 0.000 0.631 113 A CB -0.814 18.198 19.000 0.021 0.000 0.822 113 A HN 0.344 nan 8.150 nan 0.000 0.447 114 L N -1.245 120.004 121.223 0.043 0.000 2.093 114 L HA -0.200 4.140 4.340 0.000 0.000 0.208 114 L C 2.907 179.800 176.870 0.038 0.000 1.085 114 L CA 1.367 56.236 54.840 0.048 0.000 0.755 114 L CB -0.490 41.597 42.059 0.046 0.000 0.904 114 L HN 0.474 nan 8.230 nan 0.000 0.435 115 Q N -0.086 119.731 119.800 0.029 0.000 2.119 115 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 115 Q C 2.387 178.410 176.000 0.038 0.000 0.972 115 Q CA 1.353 57.172 55.803 0.026 0.000 0.847 115 Q CB -0.054 28.692 28.738 0.012 0.000 0.903 115 Q HN 0.534 nan 8.270 nan 0.000 0.433 116 I N 0.623 121.226 120.570 0.055 0.000 2.163 116 I HA -0.302 3.868 4.170 0.000 0.000 0.243 116 I C 1.804 177.958 176.117 0.061 0.000 1.085 116 I CA 1.270 62.616 61.300 0.078 0.000 1.347 116 I CB -0.082 37.975 38.000 0.096 0.000 1.044 116 I HN 0.197 nan 8.210 nan 0.000 0.408 117 L N -0.191 121.067 121.223 0.058 0.000 2.591 117 L HA 0.076 4.416 4.340 0.000 0.000 0.228 117 L C 0.670 177.568 176.870 0.047 0.000 1.133 117 L CA 0.126 55.002 54.840 0.059 0.000 0.880 117 L CB -0.643 41.461 42.059 0.075 0.000 1.033 117 L HN 0.398 nan 8.230 nan 0.000 0.450 118 N N 1.181 119.905 118.700 0.040 0.000 2.714 118 N HA -0.187 4.553 4.740 0.000 0.000 0.253 118 N C -0.601 174.928 175.510 0.031 0.000 1.024 118 N CA -0.077 52.992 53.050 0.032 0.000 0.726 118 N CB -0.486 38.018 38.487 0.028 0.000 0.908 118 N HN 0.287 nan 8.380 nan 0.000 0.542 119 L N -0.232 121.012 121.223 0.034 0.000 2.279 119 L HA 0.651 4.991 4.340 0.000 0.000 0.262 119 L C 0.766 177.654 176.870 0.030 0.000 1.019 119 L CA -0.663 54.197 54.840 0.033 0.000 0.823 119 L CB 2.064 44.147 42.059 0.041 0.000 1.358 119 L HN 0.202 nan 8.230 nan 0.000 0.432 120 T N -4.521 110.049 114.554 0.027 0.000 2.907 120 T HA 0.317 4.667 4.350 0.000 0.000 0.290 120 T C 0.550 175.267 174.700 0.028 0.000 1.066 120 T CA -0.791 61.324 62.100 0.025 0.000 1.012 120 T CB 1.875 70.754 68.868 0.019 0.000 1.184 120 T HN 0.464 nan 8.240 nan 0.000 0.522 121 E N 1.028 121.245 120.200 0.029 0.000 2.070 121 E HA -0.194 4.156 4.350 0.000 0.000 0.197 121 E C 1.831 178.444 176.600 0.022 0.000 1.004 121 E CA 1.617 58.034 56.400 0.029 0.000 0.805 121 E CB -0.531 29.185 29.700 0.028 0.000 0.744 121 E HN 0.697 nan 8.360 nan 0.000 0.451 122 N N -0.028 118.683 118.700 0.018 0.000 2.061 122 N HA -0.152 4.588 4.740 0.000 0.000 0.193 122 N C 1.828 177.347 175.510 0.015 0.000 1.030 122 N CA 2.030 55.088 53.050 0.014 0.000 0.856 122 N CB -0.161 38.333 38.487 0.012 0.000 1.023 122 N HN 0.246 nan 8.380 nan 0.000 0.424 123 T N -0.930 113.634 114.554 0.017 0.000 3.100 123 T HA 0.138 4.488 4.350 0.000 0.000 0.253 123 T C 0.788 175.499 174.700 0.020 0.000 1.118 123 T CA -0.156 61.954 62.100 0.017 0.000 1.058 123 T CB -0.018 68.861 68.868 0.018 0.000 0.953 123 T HN 0.080 nan 8.240 nan 0.000 0.515 124 L N 2.243 123.479 121.223 0.022 0.000 2.477 124 L HA 0.348 4.688 4.340 0.000 0.000 0.272 124 L C -0.508 176.372 176.870 0.017 0.000 1.157 124 L CA 0.747 55.602 54.840 0.024 0.000 0.889 124 L CB 0.545 42.621 42.059 0.028 0.000 1.158 124 L HN 0.261 nan 8.230 nan 0.000 0.473 125 T N 3.747 118.311 114.554 0.016 0.000 2.889 125 T HA 0.220 4.570 4.350 0.000 0.000 0.315 125 T C 0.712 175.418 174.700 0.010 0.000 1.291 125 T CA -0.672 61.435 62.100 0.011 0.000 1.028 125 T CB 1.953 70.828 68.868 0.011 0.000 1.235 125 T HN 0.621 nan 8.240 nan 0.000 0.491 126 K N 1.097 121.500 120.400 0.004 0.000 2.063 126 K HA -0.146 4.174 4.320 0.000 0.000 0.208 126 K C 2.087 178.692 176.600 0.009 0.000 1.048 126 K CA 1.412 57.700 56.287 0.002 0.000 0.928 126 K CB -0.029 32.468 32.500 -0.003 0.000 0.713 126 K HN 0.432 nan 8.250 nan 0.000 0.442 127 K N 1.535 121.941 120.400 0.010 0.000 2.032 127 K HA -0.237 4.083 4.320 0.000 0.000 0.209 127 K C 2.176 178.789 176.600 0.022 0.000 1.048 127 K CA 1.723 58.019 56.287 0.015 0.000 0.927 127 K CB 0.010 32.517 32.500 0.012 0.000 0.712 127 K HN -0.153 nan 8.250 nan 0.000 0.441 128 K N 0.772 121.185 120.400 0.022 0.000 2.062 128 K HA -0.079 4.241 4.320 0.000 0.000 0.205 128 K C 1.997 178.621 176.600 0.039 0.000 1.051 128 K CA 0.806 57.110 56.287 0.028 0.000 0.941 128 K CB -0.401 32.114 32.500 0.025 0.000 0.719 128 K HN 0.168 nan 8.250 nan 0.000 0.440 129 L N 1.517 122.762 121.223 0.037 0.000 2.042 129 L HA -0.173 4.167 4.340 0.000 0.000 0.210 129 L C 2.122 179.033 176.870 0.069 0.000 1.076 129 L CA 2.006 56.874 54.840 0.047 0.000 0.749 129 L CB -0.642 41.432 42.059 0.025 0.000 0.893 129 L HN 0.234 nan 8.230 nan 0.000 0.432 130 K N -0.650 119.781 120.400 0.052 0.000 2.026 130 K HA -0.250 4.070 4.320 0.000 0.000 0.208 130 K C 2.164 178.822 176.600 0.096 0.000 1.048 130 K CA 1.740 58.071 56.287 0.073 0.000 0.929 130 K CB -0.303 32.224 32.500 0.045 0.000 0.713 130 K HN 0.545 nan 8.250 nan 0.000 0.439 131 E N 0.494 120.732 120.200 0.064 0.000 2.023 131 E HA -0.195 4.155 4.350 0.000 0.000 0.196 131 E C 1.979 178.613 176.600 0.056 0.000 1.003 131 E CA 2.104 58.535 56.400 0.052 0.000 0.809 131 E CB -0.084 29.637 29.700 0.036 0.000 0.755 131 E HN 0.304 nan 8.360 nan 0.000 0.449 132 V N -0.721 119.232 119.914 0.064 0.000 2.515 132 V HA -0.196 3.924 4.120 0.000 0.000 0.250 132 V C 2.589 178.720 176.094 0.062 0.000 1.058 132 V CA 2.218 64.551 62.300 0.055 0.000 1.064 132 V CB -0.913 30.944 31.823 0.055 0.000 0.675 132 V HN 0.395 nan 8.190 nan 0.000 0.461 133 H N 1.281 120.362 119.070 0.018 0.000 2.353 133 H HA -0.173 4.383 4.556 0.000 0.000 0.300 133 H C 2.504 177.844 175.328 0.020 0.000 1.090 133 H CA 2.311 58.369 56.048 0.017 0.000 1.327 133 H CB 0.032 29.803 29.762 0.015 0.000 1.383 133 H HN 0.462 nan 8.280 nan 0.000 0.508 134 R N 0.884 121.360 120.500 -0.040 0.000 2.080 134 R HA -0.128 4.212 4.340 0.000 0.000 0.236 134 R C 2.529 178.779 176.300 -0.083 0.000 1.137 134 R CA 1.900 57.959 56.100 -0.068 0.000 0.943 134 R CB 0.025 30.337 30.300 0.020 0.000 0.846 134 R HN 0.294 nan 8.270 nan 0.000 0.431 135 K N 0.016 120.392 120.400 -0.040 0.000 2.032 135 K HA -0.149 4.171 4.320 0.000 0.000 0.209 135 K C 2.145 178.720 176.600 -0.041 0.000 1.048 135 K CA 1.857 58.128 56.287 -0.027 0.000 0.927 135 K CB -0.179 32.318 32.500 -0.005 0.000 0.712 135 K HN 0.282 nan 8.250 nan 0.000 0.441 136 I N 0.242 120.775 120.570 -0.062 0.000 2.406 136 I HA -0.210 3.961 4.170 0.000 0.000 0.249 136 I C 2.466 178.528 176.117 -0.091 0.000 1.122 136 I CA 0.600 61.866 61.300 -0.056 0.000 1.431 136 I CB -0.041 37.940 38.000 -0.033 0.000 1.087 136 I HN 0.167 nan 8.210 nan 0.000 0.424 137 M N 0.919 120.403 119.600 -0.193 0.000 2.132 137 M HA -0.143 4.337 4.480 0.000 0.000 0.263 137 M C 2.081 178.358 176.300 -0.037 0.000 1.065 137 M CA 1.868 57.057 55.300 -0.184 0.000 1.122 137 M CB -0.483 31.892 32.600 -0.375 0.000 1.365 137 M HN 0.090 nan 8.290 nan 0.000 0.411 138 L N -0.434 120.772 121.223 -0.029 0.000 2.042 138 L HA -0.199 4.141 4.340 0.000 0.000 0.210 138 L C 2.467 179.358 176.870 0.035 0.000 1.076 138 L CA 1.336 56.192 54.840 0.026 0.000 0.749 138 L CB -1.071 40.985 42.059 -0.004 0.000 0.893 138 L HN 0.436 nan 8.230 nan 0.000 0.432 139 A N -0.142 122.684 122.820 0.010 0.000 1.972 139 A HA -0.200 4.120 4.320 0.000 0.000 0.219 139 A C 1.766 179.366 177.584 0.026 0.000 1.169 139 A CA 2.029 54.075 52.037 0.015 0.000 0.635 139 A CB -0.553 18.451 19.000 0.007 0.000 0.810 139 A HN 0.509 nan 8.150 nan 0.000 0.446 140 N N -1.239 117.472 118.700 0.017 0.000 2.230 140 N HA 0.045 4.785 4.740 0.000 0.000 0.202 140 N C 0.144 175.662 175.510 0.015 0.000 1.119 140 N CA -0.157 52.897 53.050 0.008 0.000 0.851 140 N CB 0.090 38.563 38.487 -0.022 0.000 0.990 140 N HN 0.465 nan 8.380 nan 0.000 0.497 141 H N 1.370 120.424 119.070 -0.026 0.000 3.004 141 H HA 0.022 4.578 4.556 0.000 0.000 0.316 141 H C -1.616 173.708 175.328 -0.007 0.000 1.014 141 H CA -1.022 55.013 56.048 -0.021 0.000 1.454 141 H CB 1.264 31.012 29.762 -0.023 0.000 1.472 141 H HN 0.083 nan 8.280 nan 0.000 0.571 142 P HA -0.114 nan 4.420 nan 0.000 0.219 142 P C 0.770 178.181 177.300 0.185 0.000 1.146 142 P CA 1.026 64.173 63.100 0.079 0.000 0.808 142 P CB 0.400 32.090 31.700 -0.017 0.000 0.779 143 D N -0.689 119.952 120.400 0.401 0.000 2.312 143 D HA -0.070 4.570 4.640 0.000 0.000 0.211 143 D C 0.997 177.345 176.300 0.079 0.000 0.964 143 D CA 1.012 55.113 54.000 0.169 0.000 0.877 143 D CB -0.230 40.580 40.800 0.018 0.000 0.924 143 D HN 0.274 nan 8.370 nan 0.000 0.515 144 K N -0.684 119.778 120.400 0.103 0.000 2.514 144 K HA 0.343 4.663 4.320 0.000 0.000 0.207 144 K C 0.746 177.376 176.600 0.049 0.000 1.035 144 K CA 0.103 56.420 56.287 0.050 0.000 1.113 144 K CB 1.280 33.806 32.500 0.044 0.000 0.846 144 K HN 0.037 nan 8.250 nan 0.000 0.491 145 G N 0.835 109.667 108.800 0.054 0.000 2.175 145 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 145 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 145 G C 0.466 175.391 174.900 0.041 0.000 0.982 145 G CA -0.309 44.815 45.100 0.040 0.000 0.641 145 G HN 0.494 nan 8.290 nan 0.000 0.527 146 G N 0.040 108.870 108.800 0.051 0.000 2.614 146 G HA2 0.493 4.453 3.960 0.000 0.000 0.239 146 G HA3 0.493 4.453 3.960 0.000 0.000 0.239 146 G C 0.493 175.411 174.900 0.029 0.000 1.240 146 G CA 1.009 46.130 45.100 0.035 0.000 0.842 146 G HN 1.452 nan 8.290 nan 0.000 0.584 147 S N 1.594 117.313 115.700 0.032 0.000 2.465 147 S HA 0.352 4.822 4.470 0.000 0.000 0.279 147 S C -0.974 173.650 174.600 0.040 0.000 1.201 147 S CA -1.273 56.959 58.200 0.053 0.000 1.053 147 S CB 1.474 64.730 63.200 0.093 0.000 0.953 147 S HN 0.260 nan 8.310 nan 0.000 0.488 148 P HA -0.129 nan 4.420 nan 0.000 0.217 148 P C 1.043 178.372 177.300 0.048 0.000 1.151 148 P CA 1.124 64.237 63.100 0.022 0.000 0.849 148 P CB -0.044 31.678 31.700 0.037 0.000 0.787 149 F N -0.266 119.646 119.950 -0.064 0.000 2.134 149 F HA -0.156 4.371 4.527 0.000 0.000 0.299 149 F C 1.958 177.672 175.800 -0.143 0.000 1.097 149 F CA 1.182 59.124 58.000 -0.096 0.000 1.264 149 F CB -0.461 38.498 39.000 -0.069 0.000 1.001 149 F HN -0.242 nan 8.300 nan 0.000 0.479 150 L N -0.005 121.130 121.223 -0.146 0.000 2.046 150 L HA -0.199 4.141 4.340 0.000 0.000 0.208 150 L C 2.880 179.606 176.870 -0.241 0.000 1.077 150 L CA 1.068 55.770 54.840 -0.230 0.000 0.747 150 L CB -1.224 40.830 42.059 -0.009 0.000 0.896 150 L HN 0.247 nan 8.230 nan 0.000 0.432 151 A N -0.214 122.507 122.820 -0.165 0.000 1.883 151 A HA -0.241 4.079 4.320 0.000 0.000 0.217 151 A C 2.361 179.838 177.584 -0.178 0.000 1.186 151 A CA 2.533 54.471 52.037 -0.166 0.000 0.624 151 A CB -1.024 17.868 19.000 -0.181 0.000 0.822 151 A HN 0.392 nan 8.150 nan 0.000 0.444 152 T N 0.071 114.499 114.554 -0.210 0.000 2.684 152 T HA -0.142 4.208 4.350 0.000 0.000 0.267 152 T C 1.990 176.515 174.700 -0.292 0.000 1.036 152 T CA 1.672 63.646 62.100 -0.210 0.000 1.148 152 T CB -0.184 68.571 68.868 -0.188 0.000 0.863 152 T HN 0.341 nan 8.240 nan 0.000 0.436 153 K N 1.027 121.121 120.400 -0.510 0.000 2.057 153 K HA 0.084 4.404 4.320 0.000 0.000 0.207 153 K C 2.190 178.638 176.600 -0.252 0.000 1.049 153 K CA 1.012 56.970 56.287 -0.549 0.000 0.931 153 K CB -0.858 31.022 32.500 -1.034 0.000 0.714 153 K HN 0.412 nan 8.250 nan 0.000 0.440 154 I N 1.573 122.041 120.570 -0.169 0.000 2.179 154 I HA -0.302 3.868 4.170 0.000 0.000 0.242 154 I C 1.885 178.041 176.117 0.064 0.000 1.088 154 I CA 1.124 62.407 61.300 -0.029 0.000 1.357 154 I CB -0.332 37.646 38.000 -0.037 0.000 1.051 154 I HN 0.155 nan 8.210 nan 0.000 0.409 155 N N 0.667 119.389 118.700 0.038 0.000 2.120 155 N HA -0.176 4.565 4.740 0.000 0.000 0.188 155 N C 1.756 177.265 175.510 -0.001 0.000 1.024 155 N CA 1.220 54.310 53.050 0.068 0.000 0.852 155 N CB -0.249 38.258 38.487 0.034 0.000 1.003 155 N HN 0.418 nan 8.380 nan 0.000 0.424 156 E N 0.761 120.936 120.200 -0.041 0.000 2.070 156 E HA -0.166 4.184 4.350 0.000 0.000 0.197 156 E C 1.934 178.549 176.600 0.025 0.000 1.004 156 E CA 1.277 57.660 56.400 -0.029 0.000 0.805 156 E CB -0.105 29.536 29.700 -0.100 0.000 0.744 156 E HN 0.353 nan 8.360 nan 0.000 0.451 157 A N 1.894 124.716 122.820 0.004 0.000 1.883 157 A HA -0.260 4.060 4.320 0.000 0.000 0.217 157 A C 2.105 179.748 177.584 0.098 0.000 1.186 157 A CA 1.862 53.928 52.037 0.049 0.000 0.624 157 A CB -0.485 18.539 19.000 0.039 0.000 0.822 157 A HN 0.077 nan 8.150 nan 0.000 0.444 158 K N -0.455 119.975 120.400 0.051 0.000 2.062 158 K HA -0.176 4.144 4.320 0.000 0.000 0.205 158 K C 1.108 177.693 176.600 -0.025 0.000 1.051 158 K CA 1.786 58.060 56.287 -0.020 0.000 0.941 158 K CB -0.445 31.924 32.500 -0.217 0.000 0.719 158 K HN 0.351 nan 8.250 nan 0.000 0.440 159 D N 0.328 120.717 120.400 -0.017 0.000 2.178 159 D HA -0.133 4.507 4.640 0.000 0.000 0.202 159 D C 1.696 178.019 176.300 0.037 0.000 0.974 159 D CA 0.726 54.719 54.000 -0.011 0.000 0.841 159 D CB -0.333 40.462 40.800 -0.008 0.000 0.953 159 D HN 0.216 nan 8.370 nan 0.000 0.478 160 F N 1.174 121.099 119.950 -0.043 0.000 2.102 160 F HA -0.107 4.420 4.527 0.000 0.000 0.298 160 F C 2.074 177.860 175.800 -0.024 0.000 1.105 160 F CA 1.173 59.156 58.000 -0.028 0.000 1.239 160 F CB -0.130 38.858 39.000 -0.020 0.000 0.991 160 F HN -0.127 nan 8.300 nan 0.000 0.474 161 L N -0.297 120.984 121.223 0.097 0.000 2.240 161 L HA -0.097 4.243 4.340 0.000 0.000 0.211 161 L C 2.286 179.113 176.870 -0.071 0.000 1.106 161 L CA 0.910 55.758 54.840 0.014 0.000 0.793 161 L CB -0.636 41.485 42.059 0.103 0.000 0.927 161 L HN 0.165 nan 8.230 nan 0.000 0.446 162 E N 0.413 120.572 120.200 -0.068 0.000 2.047 162 E HA -0.253 4.097 4.350 0.000 0.000 0.191 162 E C 2.051 178.586 176.600 -0.109 0.000 0.987 162 E CA 1.106 57.459 56.400 -0.078 0.000 0.799 162 E CB 0.079 29.736 29.700 -0.072 0.000 0.752 162 E HN 0.327 nan 8.360 nan 0.000 0.449 163 K N 1.299 121.610 120.400 -0.149 0.000 1.985 163 K HA -0.180 4.140 4.320 0.000 0.000 0.210 163 K C 2.288 178.767 176.600 -0.202 0.000 1.047 163 K CA 1.162 57.349 56.287 -0.167 0.000 0.932 163 K CB -0.051 32.338 32.500 -0.185 0.000 0.716 163 K HN -0.112 nan 8.250 nan 0.000 0.439 164 R N 0.009 120.315 120.500 -0.324 0.000 2.159 164 R HA -0.165 4.175 4.340 0.000 0.000 0.249 164 R C 0.239 176.446 176.300 -0.155 0.000 1.136 164 R CA 1.756 57.682 56.100 -0.291 0.000 0.951 164 R CB -0.542 29.528 30.300 -0.384 0.000 0.876 164 R HN 0.547 nan 8.270 nan 0.000 0.440 165 G N -1.938 106.789 108.800 -0.122 0.000 2.675 165 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 165 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 165 G C 0.130 175.001 174.900 -0.049 0.000 1.215 165 G CA -0.393 44.664 45.100 -0.072 0.000 0.777 165 G HN 0.080 nan 8.290 nan 0.000 0.638 166 I N 0.520 121.072 120.570 -0.030 0.000 2.286 166 I HA -0.043 4.127 4.170 0.000 0.000 0.248 166 I C 1.901 178.013 176.117 -0.008 0.000 1.115 166 I CA 1.469 62.761 61.300 -0.013 0.000 1.392 166 I CB -1.317 36.679 38.000 -0.008 0.000 1.065 166 I HN 0.440 nan 8.210 nan 0.000 0.418 167 S N 2.096 117.788 115.700 -0.013 0.000 2.439 167 S HA 0.517 4.987 4.470 0.000 0.000 0.282 167 S C 0.017 174.611 174.600 -0.010 0.000 1.170 167 S CA -0.266 57.929 58.200 -0.008 0.000 1.054 167 S CB 1.127 64.322 63.200 -0.009 0.000 0.956 167 S HN 0.264 nan 8.310 nan 0.000 0.490 168 K N 0.000 120.401 120.400 0.001 0.000 0.000 168 K HA 0.000 4.320 4.320 0.000 0.000 0.000 168 K CA 0.000 56.291 56.287 0.007 0.000 0.000 168 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000