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 2r5y_1_A DATA FIRST_RESID 74 DATA SEQUENCE GKKNPPQIYP WMKRVXXXXX XXXXXXXXXX QRTSYTRYQT LELEKEFHFN DATA SEQUENCE RYLTRRRRIE IAHALSLTER QIKIWFQNRR MKWKKEHK 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 74 G HA2 0.000 nan 3.960 nan 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 74 G C 0.000 174.906 174.900 0.010 0.000 0.946 74 G CA 0.000 45.105 45.100 0.009 0.000 0.502 75 K N 2.103 122.509 120.400 0.009 0.000 2.249 75 K HA 0.583 4.903 4.320 0.001 0.000 0.280 75 K C -0.104 176.504 176.600 0.012 0.000 1.033 75 K CA -0.348 55.944 56.287 0.008 0.000 0.946 75 K CB 0.732 33.234 32.500 0.004 0.000 1.005 75 K HN -0.175 nan 8.250 nan 0.000 0.469 76 K N 3.526 123.934 120.400 0.015 0.000 2.205 76 K HA 0.216 4.537 4.320 0.001 0.000 0.279 76 K C -0.573 176.037 176.600 0.018 0.000 1.027 76 K CA -0.446 55.855 56.287 0.023 0.000 0.932 76 K CB 0.974 33.494 32.500 0.033 0.000 1.032 76 K HN 0.638 nan 8.250 nan 0.000 0.466 77 N N 3.602 122.317 118.700 0.025 0.000 2.818 77 N HA 0.153 4.894 4.740 0.001 0.000 0.301 77 N C -2.295 173.237 175.510 0.036 0.000 1.821 77 N CA -1.014 52.049 53.050 0.021 0.000 0.930 77 N CB 0.774 39.271 38.487 0.017 0.000 1.263 77 N HN 0.386 nan 8.380 nan 0.000 0.487 78 P HA 0.059 nan 4.420 nan 0.000 0.264 78 P C -1.580 175.765 177.300 0.075 0.000 1.183 78 P CA -0.517 62.637 63.100 0.089 0.000 0.763 78 P CB 0.815 32.581 31.700 0.109 0.000 0.807 79 P HA -0.115 nan 4.420 nan 0.000 0.228 79 P C 0.363 177.687 177.300 0.041 0.000 1.151 79 P CA 1.219 64.362 63.100 0.073 0.000 0.770 79 P CB 0.646 32.403 31.700 0.096 0.000 0.786 80 Q N -0.823 119.004 119.800 0.046 0.000 2.479 80 Q HA 0.330 4.671 4.340 0.001 0.000 0.276 80 Q C -1.532 174.347 176.000 -0.203 0.000 0.989 80 Q CA -0.744 54.971 55.803 -0.146 0.000 0.864 80 Q CB 1.760 30.305 28.738 -0.322 0.000 1.444 80 Q HN -0.198 nan 8.270 nan 0.000 0.388 81 I N 4.211 124.618 120.570 -0.272 0.000 2.308 81 I HA 0.213 4.384 4.170 0.001 0.000 0.293 81 I C -0.533 175.390 176.117 -0.325 0.000 1.078 81 I CA 0.077 61.247 61.300 -0.217 0.000 1.292 81 I CB -0.672 37.227 38.000 -0.169 0.000 1.423 81 I HN 0.560 nan 8.210 nan 0.000 0.493 82 Y N 7.787 127.998 120.300 -0.149 0.000 2.354 82 Y HA 0.273 4.824 4.550 0.001 0.000 0.322 82 Y C -1.135 174.652 175.900 -0.189 0.000 1.253 82 Y CA -1.745 56.301 58.100 -0.089 0.000 1.272 82 Y CB -0.011 38.511 38.460 0.102 0.000 1.255 82 Y HN 0.388 nan 8.280 nan 0.000 0.500 83 P HA -0.264 nan 4.420 nan 0.000 0.214 83 P C 1.603 178.916 177.300 0.021 0.000 1.169 83 P CA 2.495 65.628 63.100 0.056 0.000 0.908 83 P CB -0.185 31.593 31.700 0.129 0.000 0.791 84 W N -0.798 120.551 121.300 0.082 0.000 2.359 84 W HA -0.146 4.515 4.660 0.001 0.000 0.275 84 W C 1.315 177.863 176.519 0.049 0.000 1.217 84 W CA 0.924 58.299 57.345 0.050 0.000 1.196 84 W CB -1.770 27.710 29.460 0.032 0.000 1.129 84 W HN 0.016 nan 8.180 nan 0.000 0.566 85 M N 1.741 120.759 119.600 -0.970 0.000 2.557 85 M HA 0.025 4.506 4.480 0.001 0.000 0.259 85 M C 1.620 177.678 176.300 -0.403 0.000 1.086 85 M CA 1.490 56.198 55.300 -0.987 0.000 1.096 85 M CB -0.385 31.653 32.600 -0.936 0.000 1.424 85 M HN -0.046 nan 8.290 nan 0.000 0.488 86 K N 1.132 121.395 120.400 -0.228 0.000 2.107 86 K HA 0.384 4.705 4.320 0.001 0.000 0.251 86 K C 0.276 176.836 176.600 -0.066 0.000 1.012 86 K CA -0.530 55.685 56.287 -0.120 0.000 0.920 86 K CB 0.277 32.732 32.500 -0.075 0.000 1.033 86 K HN 0.078 nan 8.250 nan 0.000 0.478 87 R N -0.496 119.979 120.500 -0.042 0.000 2.822 87 R HA 0.594 4.935 4.340 0.001 0.000 0.277 87 R C 0.171 176.473 176.300 0.004 0.000 1.102 87 R CA -0.047 56.044 56.100 -0.015 0.000 1.207 87 R CB 0.617 30.909 30.300 -0.014 0.000 1.139 87 R HN 0.705 nan 8.270 nan 0.000 0.557 105 R N 2.811 123.317 120.500 0.009 0.000 2.407 105 R HA 0.284 4.625 4.340 0.001 0.000 0.298 105 R C -0.470 175.834 176.300 0.007 0.000 1.166 105 R CA 0.173 56.275 56.100 0.003 0.000 1.006 105 R CB 1.242 31.533 30.300 -0.014 0.000 1.145 105 R HN 0.861 nan 8.270 nan 0.000 0.538 106 T N 0.616 115.189 114.554 0.032 0.000 2.923 106 T HA -0.040 4.311 4.350 0.001 0.000 0.304 106 T C 0.361 175.088 174.700 0.045 0.000 1.044 106 T CA -0.037 62.102 62.100 0.064 0.000 1.141 106 T CB 1.148 70.087 68.868 0.119 0.000 1.023 106 T HN 0.396 nan 8.240 nan 0.000 0.533 107 S N 2.797 118.542 115.700 0.074 0.000 2.565 107 S HA 0.515 4.985 4.470 0.001 0.000 0.290 107 S C -0.834 173.915 174.600 0.248 0.000 1.150 107 S CA -0.892 57.346 58.200 0.062 0.000 1.058 107 S CB 0.203 63.433 63.200 0.050 0.000 1.032 107 S HN 0.579 nan 8.310 nan 0.000 0.510 108 Y N 2.144 122.470 120.300 0.044 0.000 2.307 108 Y HA 0.307 4.858 4.550 0.001 0.000 0.324 108 Y C 1.462 177.379 175.900 0.028 0.000 1.238 108 Y CA -1.288 56.830 58.100 0.030 0.000 1.280 108 Y CB 0.542 39.016 38.460 0.022 0.000 1.248 108 Y HN 0.776 nan 8.280 nan 0.000 0.508 109 T N -0.540 114.119 114.554 0.174 0.000 2.828 109 T HA 0.287 4.638 4.350 0.001 0.000 0.290 109 T C 1.262 176.026 174.700 0.107 0.000 1.019 109 T CA -0.719 61.452 62.100 0.119 0.000 1.031 109 T CB 0.885 69.816 68.868 0.104 0.000 1.001 109 T HN 0.643 nan 8.240 nan 0.000 0.531 110 R N -0.108 120.451 120.500 0.099 0.000 2.103 110 R HA -0.159 4.181 4.340 0.001 0.000 0.242 110 R C 2.029 178.379 176.300 0.084 0.000 1.142 110 R CA 1.799 57.950 56.100 0.086 0.000 0.960 110 R CB -0.846 29.503 30.300 0.082 0.000 0.858 110 R HN 0.771 nan 8.270 nan 0.000 0.439 111 Y N 2.180 122.473 120.300 -0.012 0.000 2.089 111 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 111 Y C 2.422 178.281 175.900 -0.069 0.000 1.139 111 Y CA 1.705 59.785 58.100 -0.035 0.000 1.123 111 Y CB -0.400 38.038 38.460 -0.037 0.000 0.980 111 Y HN 0.065 nan 8.280 nan 0.000 0.493 112 Q N -0.787 118.948 119.800 -0.108 0.000 2.014 112 Q HA -0.230 4.110 4.340 0.001 0.000 0.207 112 Q C 2.150 177.950 176.000 -0.332 0.000 0.993 112 Q CA 2.692 58.323 55.803 -0.285 0.000 0.850 112 Q CB -0.625 27.963 28.738 -0.251 0.000 0.916 112 Q HN 0.446 nan 8.270 nan 0.000 0.417 113 T N 1.658 116.124 114.554 -0.147 0.000 2.652 113 T HA -0.187 4.164 4.350 0.001 0.000 0.267 113 T C 1.847 176.455 174.700 -0.153 0.000 1.039 113 T CA 1.339 63.380 62.100 -0.098 0.000 1.153 113 T CB -0.458 68.456 68.868 0.077 0.000 0.863 113 T HN 0.125 nan 8.240 nan 0.000 0.428 114 L N 1.249 122.400 121.223 -0.121 0.000 2.013 114 L HA -0.151 4.189 4.340 0.001 0.000 0.212 114 L C 2.575 179.334 176.870 -0.186 0.000 1.073 114 L CA 1.807 56.583 54.840 -0.107 0.000 0.753 114 L CB -0.464 41.552 42.059 -0.072 0.000 0.890 114 L HN 0.130 nan 8.230 nan 0.000 0.432 115 E N -0.346 119.640 120.200 -0.357 0.000 2.031 115 E HA -0.234 4.117 4.350 0.001 0.000 0.193 115 E C 2.340 178.774 176.600 -0.277 0.000 0.994 115 E CA 1.624 57.803 56.400 -0.368 0.000 0.800 115 E CB -0.622 28.717 29.700 -0.603 0.000 0.752 115 E HN 0.513 nan 8.360 nan 0.000 0.447 116 L N 0.752 121.709 121.223 -0.444 0.000 2.013 116 L HA -0.243 4.097 4.340 0.001 0.000 0.212 116 L C 2.612 179.271 176.870 -0.351 0.000 1.073 116 L CA 1.466 55.912 54.840 -0.657 0.000 0.753 116 L CB -0.387 40.672 42.059 -1.665 0.000 0.890 116 L HN 0.106 nan 8.230 nan 0.000 0.432 117 E N 0.349 120.454 120.200 -0.158 0.000 2.118 117 E HA -0.258 4.093 4.350 0.001 0.000 0.195 117 E C 2.119 178.842 176.600 0.206 0.000 0.992 117 E CA 1.405 57.914 56.400 0.182 0.000 0.804 117 E CB -0.013 29.774 29.700 0.144 0.000 0.741 117 E HN 0.209 nan 8.360 nan 0.000 0.458 118 K N -0.009 120.443 120.400 0.088 0.000 2.057 118 K HA -0.160 4.160 4.320 0.001 0.000 0.206 118 K C 2.066 178.785 176.600 0.199 0.000 1.050 118 K CA 1.301 57.656 56.287 0.113 0.000 0.935 118 K CB 0.013 32.521 32.500 0.013 0.000 0.715 118 K HN 0.016 nan 8.250 nan 0.000 0.439 119 E N 0.172 120.490 120.200 0.197 0.000 2.047 119 E HA -0.178 4.173 4.350 0.001 0.000 0.191 119 E C 1.769 178.675 176.600 0.509 0.000 0.987 119 E CA 0.892 57.486 56.400 0.322 0.000 0.799 119 E CB -0.275 29.639 29.700 0.356 0.000 0.752 119 E HN 0.274 nan 8.360 nan 0.000 0.449 120 F N 1.113 121.280 119.950 0.362 0.000 2.192 120 F HA -0.234 4.294 4.527 0.001 0.000 0.301 120 F C 2.241 178.181 175.800 0.233 0.000 1.079 120 F CA 1.879 60.062 58.000 0.305 0.000 1.303 120 F CB -0.352 38.698 39.000 0.083 0.000 1.024 120 F HN 0.157 nan 8.300 nan 0.000 0.494 121 H N -1.502 117.629 119.070 0.101 0.000 2.555 121 H HA -0.052 4.505 4.556 0.001 0.000 0.269 121 H C 1.618 176.970 175.328 0.040 0.000 0.988 121 H CA 1.144 57.181 56.048 -0.018 0.000 1.178 121 H CB -0.394 29.423 29.762 0.092 0.000 1.373 121 H HN 0.330 nan 8.280 nan 0.000 0.588 122 F N 1.207 121.110 119.950 -0.078 0.000 2.446 122 F HA 0.170 4.697 4.527 0.001 0.000 0.292 122 F C -0.451 175.274 175.800 -0.126 0.000 1.096 122 F CA 0.766 58.704 58.000 -0.102 0.000 1.438 122 F CB 0.304 39.306 39.000 0.003 0.000 1.107 122 F HN 0.316 nan 8.300 nan 0.000 0.546 123 N N -1.244 117.371 118.700 -0.142 0.000 3.392 123 N HA 0.140 4.881 4.740 0.001 0.000 0.223 123 N C -0.365 175.111 175.510 -0.057 0.000 1.137 123 N CA -0.721 52.194 53.050 -0.224 0.000 0.991 123 N CB 0.534 38.853 38.487 -0.279 0.000 1.602 123 N HN -0.039 nan 8.380 nan 0.000 0.702 124 R N 0.510 120.850 120.500 -0.266 0.000 2.355 124 R HA -0.046 4.295 4.340 0.001 0.000 0.219 124 R C -0.490 175.758 176.300 -0.086 0.000 1.107 124 R CA 1.123 57.049 56.100 -0.289 0.000 1.021 124 R CB -0.336 29.576 30.300 -0.646 0.000 0.852 124 R HN 0.509 nan 8.270 nan 0.000 0.475 125 Y N -0.774 119.568 120.300 0.071 0.000 2.499 125 Y HA 0.378 4.929 4.550 0.001 0.000 0.347 125 Y C -0.283 175.562 175.900 -0.092 0.000 0.987 125 Y CA -1.321 56.796 58.100 0.028 0.000 1.044 125 Y CB 1.421 39.871 38.460 -0.017 0.000 1.245 125 Y HN -0.260 nan 8.280 nan 0.000 0.461 126 L N 1.585 122.778 121.223 -0.050 0.000 2.342 126 L HA 0.612 4.952 4.340 0.001 0.000 0.271 126 L C 0.173 177.014 176.870 -0.050 0.000 1.008 126 L CA -0.748 54.002 54.840 -0.151 0.000 0.818 126 L CB 2.050 43.868 42.059 -0.401 0.000 1.296 126 L HN 0.783 nan 8.230 nan 0.000 0.427 127 T N -1.267 113.264 114.554 -0.038 0.000 2.909 127 T HA 0.332 4.683 4.350 0.001 0.000 0.286 127 T C 1.152 175.836 174.700 -0.026 0.000 1.002 127 T CA -0.564 61.527 62.100 -0.016 0.000 1.074 127 T CB 1.217 70.084 68.868 -0.001 0.000 0.984 127 T HN 0.526 nan 8.240 nan 0.000 0.495 128 R N 1.237 121.729 120.500 -0.014 0.000 2.133 128 R HA -0.155 4.185 4.340 0.001 0.000 0.247 128 R C 2.416 178.707 176.300 -0.015 0.000 1.151 128 R CA 2.057 58.149 56.100 -0.014 0.000 0.971 128 R CB -0.613 29.685 30.300 -0.004 0.000 0.866 128 R HN 0.842 nan 8.270 nan 0.000 0.447 129 R N -0.605 119.891 120.500 -0.007 0.000 2.056 129 R HA -0.100 4.241 4.340 0.001 0.000 0.227 129 R C 2.235 178.530 176.300 -0.007 0.000 1.149 129 R CA 1.577 57.677 56.100 -0.000 0.000 0.937 129 R CB -0.355 29.950 30.300 0.008 0.000 0.835 129 R HN 0.082 nan 8.270 nan 0.000 0.430 130 R N 0.896 121.389 120.500 -0.011 0.000 2.133 130 R HA -0.118 4.223 4.340 0.001 0.000 0.247 130 R C 2.259 178.528 176.300 -0.051 0.000 1.151 130 R CA 1.657 57.745 56.100 -0.019 0.000 0.971 130 R CB -0.510 29.785 30.300 -0.008 0.000 0.866 130 R HN 0.169 nan 8.270 nan 0.000 0.447 131 R N -0.028 120.429 120.500 -0.072 0.000 2.081 131 R HA -0.086 4.255 4.340 0.001 0.000 0.235 131 R C 1.954 178.209 176.300 -0.075 0.000 1.131 131 R CA 1.543 57.587 56.100 -0.092 0.000 0.960 131 R CB -0.262 29.988 30.300 -0.083 0.000 0.856 131 R HN 0.273 nan 8.270 nan 0.000 0.436 132 I N 1.471 122.006 120.570 -0.057 0.000 2.233 132 I HA -0.239 3.932 4.170 0.001 0.000 0.243 132 I C 2.293 178.392 176.117 -0.031 0.000 1.093 132 I CA 1.377 62.633 61.300 -0.073 0.000 1.380 132 I CB -1.209 36.781 38.000 -0.017 0.000 1.067 132 I HN 0.304 nan 8.210 nan 0.000 0.413 133 E N 1.057 121.271 120.200 0.023 0.000 2.153 133 E HA -0.227 4.123 4.350 0.001 0.000 0.194 133 E C 2.321 178.941 176.600 0.033 0.000 0.988 133 E CA 1.210 57.647 56.400 0.061 0.000 0.811 133 E CB -0.596 29.126 29.700 0.037 0.000 0.746 133 E HN 0.513 nan 8.360 nan 0.000 0.466 134 I N 0.892 121.453 120.570 -0.015 0.000 2.406 134 I HA -0.134 4.036 4.170 0.001 0.000 0.249 134 I C 2.401 178.488 176.117 -0.050 0.000 1.122 134 I CA 0.995 62.276 61.300 -0.032 0.000 1.431 134 I CB -0.067 37.907 38.000 -0.042 0.000 1.087 134 I HN 0.188 nan 8.210 nan 0.000 0.424 135 A N 0.331 123.101 122.820 -0.084 0.000 1.877 135 A HA -0.261 4.060 4.320 0.001 0.000 0.216 135 A C 2.159 179.682 177.584 -0.101 0.000 1.186 135 A CA 1.685 53.644 52.037 -0.130 0.000 0.620 135 A CB -1.007 17.872 19.000 -0.201 0.000 0.822 135 A HN 0.544 nan 8.150 nan 0.000 0.443 136 H N -0.449 118.608 119.070 -0.022 0.000 2.389 136 H HA 0.020 4.577 4.556 0.001 0.000 0.299 136 H C 2.474 177.796 175.328 -0.011 0.000 1.081 136 H CA 1.305 57.344 56.048 -0.015 0.000 1.345 136 H CB -0.513 29.242 29.762 -0.011 0.000 1.393 136 H HN 0.510 nan 8.280 nan 0.000 0.520 137 A N 0.567 123.456 122.820 0.116 0.000 2.067 137 A HA -0.026 4.295 4.320 0.001 0.000 0.219 137 A C 2.079 179.714 177.584 0.084 0.000 1.158 137 A CA 0.848 52.934 52.037 0.083 0.000 0.661 137 A CB -0.337 18.698 19.000 0.059 0.000 0.801 137 A HN 0.319 nan 8.150 nan 0.000 0.452 138 L N -1.377 119.862 121.223 0.027 0.000 3.014 138 L HA 0.162 4.503 4.340 0.001 0.000 0.263 138 L C 0.598 177.449 176.870 -0.031 0.000 1.207 138 L CA 0.197 55.037 54.840 -0.001 0.000 1.017 138 L CB 0.191 42.176 42.059 -0.123 0.000 1.360 138 L HN 0.250 nan 8.230 nan 0.000 0.560 139 S N 0.287 115.987 115.700 -0.000 0.000 3.380 139 S HA -0.178 4.293 4.470 0.001 0.000 0.300 139 S C 0.281 174.854 174.600 -0.046 0.000 1.255 139 S CA 0.884 59.081 58.200 -0.005 0.000 0.963 139 S CB -1.635 61.564 63.200 -0.002 0.000 1.106 139 S HN 0.337 nan 8.310 nan 0.000 0.629 140 L N 1.023 122.193 121.223 -0.089 0.000 2.334 140 L HA 0.589 4.930 4.340 0.001 0.000 0.270 140 L C 1.178 177.997 176.870 -0.086 0.000 1.018 140 L CA -0.632 54.140 54.840 -0.114 0.000 0.811 140 L CB 1.295 43.225 42.059 -0.214 0.000 1.271 140 L HN 0.314 nan 8.230 nan 0.000 0.443 141 T N -3.527 110.995 114.554 -0.053 0.000 2.770 141 T HA 0.127 4.478 4.350 0.001 0.000 0.281 141 T C 0.792 175.459 174.700 -0.055 0.000 0.981 141 T CA -0.432 61.634 62.100 -0.055 0.000 0.955 141 T CB 1.210 70.070 68.868 -0.013 0.000 1.060 141 T HN 0.695 nan 8.240 nan 0.000 0.531 142 E N -0.248 119.915 120.200 -0.061 0.000 2.047 142 E HA -0.127 4.223 4.350 0.001 0.000 0.191 142 E C 2.413 179.021 176.600 0.013 0.000 0.987 142 E CA 0.641 57.015 56.400 -0.043 0.000 0.799 142 E CB -0.052 29.619 29.700 -0.049 0.000 0.752 142 E HN 0.655 nan 8.360 nan 0.000 0.449 143 R N 0.663 121.178 120.500 0.025 0.000 2.097 143 R HA -0.242 4.099 4.340 0.001 0.000 0.236 143 R C 2.356 178.715 176.300 0.099 0.000 1.135 143 R CA 2.314 58.448 56.100 0.056 0.000 0.934 143 R CB -0.177 30.154 30.300 0.050 0.000 0.846 143 R HN 0.203 nan 8.270 nan 0.000 0.431 144 Q N -0.326 119.537 119.800 0.105 0.000 2.197 144 Q HA -0.185 4.156 4.340 0.001 0.000 0.207 144 Q C 2.016 178.157 176.000 0.234 0.000 0.984 144 Q CA 1.333 57.243 55.803 0.178 0.000 0.869 144 Q CB -0.040 28.789 28.738 0.153 0.000 0.906 144 Q HN 0.438 nan 8.270 nan 0.000 0.426 145 I N 0.638 121.305 120.570 0.162 0.000 2.406 145 I HA -0.182 3.989 4.170 0.001 0.000 0.249 145 I C 2.259 178.582 176.117 0.343 0.000 1.122 145 I CA 1.106 62.548 61.300 0.238 0.000 1.431 145 I CB -0.935 37.122 38.000 0.096 0.000 1.087 145 I HN 0.216 nan 8.210 nan 0.000 0.424 146 K N 1.635 122.154 120.400 0.198 0.000 2.002 146 K HA -0.164 4.157 4.320 0.001 0.000 0.209 146 K C 2.162 178.900 176.600 0.230 0.000 1.048 146 K CA 1.527 57.918 56.287 0.174 0.000 0.930 146 K CB -0.146 32.413 32.500 0.098 0.000 0.714 146 K HN 0.198 nan 8.250 nan 0.000 0.438 147 I N -0.357 120.331 120.570 0.198 0.000 2.226 147 I HA -0.275 3.896 4.170 0.001 0.000 0.245 147 I C 2.310 178.532 176.117 0.174 0.000 1.100 147 I CA 1.307 62.701 61.300 0.156 0.000 1.374 147 I CB -0.384 37.696 38.000 0.132 0.000 1.057 147 I HN 0.416 nan 8.210 nan 0.000 0.413 148 W N 1.190 122.564 121.300 0.123 0.000 2.363 148 W HA -0.245 4.416 4.660 0.001 0.000 0.296 148 W C 2.094 178.574 176.519 -0.064 0.000 1.212 148 W CA 1.434 58.816 57.345 0.061 0.000 1.260 148 W CB -0.247 29.296 29.460 0.139 0.000 1.131 148 W HN -0.026 nan 8.180 nan 0.000 0.530 149 F N 0.191 120.267 119.950 0.210 0.000 2.234 149 F HA -0.149 4.379 4.527 0.001 0.000 0.296 149 F C 2.603 178.293 175.800 -0.183 0.000 1.089 149 F CA 1.824 59.839 58.000 0.026 0.000 1.343 149 F CB -1.123 37.965 39.000 0.146 0.000 1.040 149 F HN -0.132 nan 8.300 nan 0.000 0.498 150 Q N 0.939 120.772 119.800 0.056 0.000 2.002 150 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 150 Q C 1.940 177.851 176.000 -0.148 0.000 0.988 150 Q CA 2.015 57.806 55.803 -0.020 0.000 0.843 150 Q CB -0.620 28.131 28.738 0.022 0.000 0.908 150 Q HN 0.197 nan 8.270 nan 0.000 0.420 151 N N -0.054 118.506 118.700 -0.232 0.000 2.149 151 N HA -0.174 4.566 4.740 0.001 0.000 0.188 151 N C 1.657 176.873 175.510 -0.491 0.000 1.019 151 N CA 1.305 54.161 53.050 -0.324 0.000 0.857 151 N CB -0.353 37.909 38.487 -0.375 0.000 0.997 151 N HN 0.130 nan 8.380 nan 0.000 0.426 152 R N 1.584 121.602 120.500 -0.802 0.000 2.120 152 R HA 0.081 4.421 4.340 0.001 0.000 0.234 152 R C 1.989 177.902 176.300 -0.645 0.000 1.123 152 R CA 1.163 56.612 56.100 -1.084 0.000 0.975 152 R CB -0.062 29.085 30.300 -1.923 0.000 0.866 152 R HN 0.234 nan 8.270 nan 0.000 0.446 153 R N -0.920 119.378 120.500 -0.337 0.000 2.073 153 R HA 0.012 4.353 4.340 0.001 0.000 0.229 153 R C 2.122 178.486 176.300 0.106 0.000 1.120 153 R CA 1.364 57.482 56.100 0.029 0.000 0.967 153 R CB -0.273 30.042 30.300 0.025 0.000 0.862 153 R HN 0.184 nan 8.270 nan 0.000 0.436 154 M N 1.213 120.803 119.600 -0.016 0.000 2.106 154 M HA -0.216 4.265 4.480 0.001 0.000 0.259 154 M C 2.162 178.460 176.300 -0.003 0.000 1.068 154 M CA 1.666 56.965 55.300 -0.001 0.000 1.100 154 M CB -0.788 31.780 32.600 -0.052 0.000 1.351 154 M HN 0.089 nan 8.290 nan 0.000 0.404 155 K N -1.228 119.133 120.400 -0.065 0.000 2.155 155 K HA -0.210 4.110 4.320 0.001 0.000 0.203 155 K C 2.072 178.696 176.600 0.040 0.000 1.052 155 K CA 1.111 57.360 56.287 -0.062 0.000 0.948 155 K CB -0.211 32.195 32.500 -0.157 0.000 0.728 155 K HN 0.370 nan 8.250 nan 0.000 0.448 156 W N 2.249 123.520 121.300 -0.048 0.000 2.418 156 W HA -0.065 4.596 4.660 0.001 0.000 0.292 156 W C 2.053 178.623 176.519 0.085 0.000 1.213 156 W CA 1.483 58.875 57.345 0.079 0.000 1.283 156 W CB 0.095 29.704 29.460 0.249 0.000 1.119 156 W HN -0.030 nan 8.180 nan 0.000 0.542 157 K N 1.045 121.573 120.400 0.213 0.000 2.002 157 K HA -0.210 4.111 4.320 0.001 0.000 0.209 157 K C 1.260 177.852 176.600 -0.014 0.000 1.048 157 K CA 1.290 57.626 56.287 0.083 0.000 0.930 157 K CB -0.487 32.100 32.500 0.144 0.000 0.714 157 K HN -0.224 nan 8.250 nan 0.000 0.438 158 K N 0.815 121.218 120.400 0.003 0.000 2.187 158 K HA -0.009 4.312 4.320 0.001 0.000 0.247 158 K C 0.028 176.570 176.600 -0.096 0.000 1.019 158 K CA 1.563 57.838 56.287 -0.020 0.000 0.893 158 K CB 0.211 32.687 32.500 -0.041 0.000 1.025 158 K HN 0.364 nan 8.250 nan 0.000 0.500 159 E N 0.930 121.031 120.200 -0.166 0.000 2.883 159 E HA -0.309 4.042 4.350 0.001 0.000 0.271 159 E C 0.675 177.157 176.600 -0.196 0.000 1.049 159 E CA 2.121 58.396 56.400 -0.209 0.000 0.817 159 E CB -3.198 26.416 29.700 -0.143 0.000 1.407 159 E HN 0.899 nan 8.360 nan 0.000 0.434 160 H N -2.689 116.243 119.070 -0.230 0.000 3.893 160 H HA -0.315 4.242 4.556 0.001 0.000 0.267 160 H C 1.626 176.689 175.328 -0.442 0.000 0.916 160 H CA 2.202 58.079 56.048 -0.284 0.000 1.217 160 H CB -1.123 28.535 29.762 -0.173 0.000 1.286 160 H HN 1.439 nan 8.280 nan 0.000 0.318 161 K N 0.000 120.177 120.400 -0.371 0.000 2.780 161 K HA 0.000 4.321 4.320 0.001 0.000 0.191 161 K CA 0.000 56.016 56.287 -0.451 0.000 0.838 161 K CB 0.000 32.383 32.500 -0.196 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543