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 3hou_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.914 176.870 0.073 0.000 1.165 69 L CA 0.000 54.882 54.840 0.070 0.000 0.813 69 L CB 0.000 42.093 42.059 0.057 0.000 0.961 70 K N 0.728 121.199 120.400 0.118 0.000 3.349 70 K HA -0.232 4.088 4.320 0.000 0.000 0.310 70 K C 0.502 177.107 176.600 0.009 0.000 1.267 70 K CA 1.674 58.023 56.287 0.104 0.000 0.920 70 K CB -1.877 30.683 32.500 0.101 0.000 1.240 70 K HN 0.640 nan 8.250 nan 0.000 0.453 71 E N 0.491 120.693 120.200 0.003 0.000 2.481 71 E HA 0.023 4.373 4.350 0.000 0.000 0.198 71 E C 1.201 177.763 176.600 -0.062 0.000 1.027 71 E CA 0.082 56.466 56.400 -0.026 0.000 0.900 71 E CB 0.181 29.879 29.700 -0.003 0.000 0.993 71 E HN 0.447 nan 8.360 nan 0.000 0.482 72 K N 0.252 120.604 120.400 -0.080 0.000 2.358 72 K HA 0.351 4.671 4.320 0.000 0.000 0.200 72 K C 0.519 176.756 176.600 -0.605 0.000 1.030 72 K CA -0.173 56.017 56.287 -0.161 0.000 1.097 72 K CB 0.821 33.355 32.500 0.056 0.000 0.862 72 K HN -0.077 nan 8.250 nan 0.000 0.534 73 A N 2.594 125.062 122.820 -0.587 0.000 2.376 73 A HA 0.358 4.678 4.320 0.000 0.000 0.298 73 A C -0.036 177.270 177.584 -0.464 0.000 1.271 73 A CA -0.573 50.962 52.037 -0.836 0.000 0.926 73 A CB -0.383 18.416 19.000 -0.335 0.000 1.141 73 A HN 0.309 nan 8.150 nan 0.000 0.539 74 I N 5.699 125.993 120.570 -0.460 0.000 2.379 74 I HA 0.159 4.329 4.170 0.000 0.000 0.290 74 I C -1.534 174.469 176.117 -0.189 0.000 1.063 74 I CA -1.606 59.551 61.300 -0.238 0.000 1.351 74 I CB 0.820 38.721 38.000 -0.166 0.000 1.410 74 I HN 0.526 nan 8.210 nan 0.000 0.505 75 P HA -0.124 nan 4.420 nan 0.000 0.266 75 P C 0.268 177.476 177.300 -0.154 0.000 1.180 75 P CA -0.013 63.010 63.100 -0.128 0.000 0.765 75 P CB 0.890 32.532 31.700 -0.097 0.000 0.806 76 K N 1.062 121.360 120.400 -0.170 0.000 2.160 76 K HA -0.158 4.162 4.320 0.000 0.000 0.206 76 K C 0.907 177.378 176.600 -0.214 0.000 1.047 76 K CA 1.383 57.527 56.287 -0.238 0.000 0.930 76 K CB -0.361 32.016 32.500 -0.205 0.000 0.720 76 K HN 0.537 nan 8.250 nan 0.000 0.450 77 D N -0.527 119.789 120.400 -0.141 0.000 2.253 77 D HA 0.088 4.728 4.640 0.000 0.000 0.249 77 D C -0.202 176.046 176.300 -0.087 0.000 1.049 77 D CA 0.245 54.183 54.000 -0.103 0.000 0.929 77 D CB 1.019 41.774 40.800 -0.075 0.000 1.176 77 D HN 0.219 nan 8.370 nan 0.000 0.437 78 Q N -0.564 119.202 119.800 -0.056 0.000 2.360 78 Q HA -0.212 4.128 4.340 0.000 0.000 0.192 78 Q C -0.139 175.852 176.000 -0.015 0.000 0.615 78 Q CA 0.621 56.405 55.803 -0.032 0.000 1.355 78 Q CB -0.975 27.738 28.738 -0.042 0.000 1.324 78 Q HN 0.422 nan 8.270 nan 0.000 0.885 79 R N 0.135 120.616 120.500 -0.032 0.000 2.570 79 R HA 0.277 4.617 4.340 0.000 0.000 0.277 79 R C 0.931 177.320 176.300 0.149 0.000 1.039 79 R CA 1.148 57.270 56.100 0.037 0.000 1.065 79 R CB 0.464 30.695 30.300 -0.116 0.000 0.964 79 R HN 0.334 nan 8.270 nan 0.000 0.428 80 A N 1.925 124.867 122.820 0.202 0.000 2.390 80 A HA 0.121 4.441 4.320 0.000 0.000 0.225 80 A C 0.395 178.087 177.584 0.180 0.000 1.232 80 A CA 0.053 52.190 52.037 0.166 0.000 0.964 80 A CB -0.008 19.051 19.000 0.098 0.000 1.064 80 A HN 0.770 nan 8.150 nan 0.000 0.525 81 T N -0.527 114.170 114.554 0.239 0.000 2.680 81 T HA 0.313 4.663 4.350 0.000 0.000 0.314 81 T C 0.504 175.180 174.700 -0.040 0.000 1.045 81 T CA 0.279 62.428 62.100 0.082 0.000 1.025 81 T CB -0.212 68.678 68.868 0.037 0.000 1.000 81 T HN 0.177 nan 8.240 nan 0.000 0.535 82 T N 3.045 117.497 114.554 -0.170 0.000 2.940 82 T HA 0.202 4.552 4.350 0.000 0.000 0.309 82 T C -1.505 172.980 174.700 -0.358 0.000 1.056 82 T CA -0.808 61.204 62.100 -0.146 0.000 1.137 82 T CB 0.547 69.350 68.868 -0.109 0.000 0.976 82 T HN 0.483 nan 8.240 nan 0.000 0.547 83 P HA 0.072 nan 4.420 nan 0.000 0.231 83 P C -0.337 176.870 177.300 -0.155 0.000 1.168 83 P CA 0.595 63.637 63.100 -0.095 0.000 0.779 83 P CB 0.131 31.889 31.700 0.098 0.000 0.844 84 Y N -0.835 119.350 120.300 -0.193 0.000 2.354 84 Y HA 0.377 4.927 4.550 0.000 0.000 0.322 84 Y C 1.056 176.847 175.900 -0.181 0.000 1.253 84 Y CA -1.290 56.728 58.100 -0.136 0.000 1.272 84 Y CB 0.196 38.603 38.460 -0.087 0.000 1.255 84 Y HN -0.219 nan 8.280 nan 0.000 0.500 85 M N 2.778 122.402 119.600 0.041 0.000 2.180 85 M HA 0.261 4.741 4.480 0.000 0.000 0.358 85 M C -0.151 176.151 176.300 0.004 0.000 1.233 85 M CA -0.475 54.816 55.300 -0.016 0.000 1.114 85 M CB 0.528 33.123 32.600 -0.008 0.000 1.594 85 M HN 0.884 nan 8.290 nan 0.000 0.467 86 T N 1.884 116.433 114.554 -0.008 0.000 2.898 86 T HA 0.227 4.577 4.350 0.000 0.000 0.301 86 T C 1.024 175.703 174.700 -0.035 0.000 1.049 86 T CA -0.430 61.677 62.100 0.012 0.000 1.095 86 T CB 0.828 69.756 68.868 0.101 0.000 0.976 86 T HN 0.874 nan 8.240 nan 0.000 0.539 87 K N 0.934 121.248 120.400 -0.143 0.000 2.063 87 K HA -0.226 4.094 4.320 0.000 0.000 0.208 87 K C 1.623 178.046 176.600 -0.295 0.000 1.048 87 K CA 1.670 57.793 56.287 -0.273 0.000 0.928 87 K CB -0.883 31.352 32.500 -0.442 0.000 0.713 87 K HN 0.722 nan 8.250 nan 0.000 0.442 88 Y N 1.974 122.270 120.300 -0.007 0.000 2.097 88 Y HA -0.181 4.369 4.550 0.000 0.000 0.282 88 Y C 2.564 178.464 175.900 -0.001 0.000 1.152 88 Y CA 1.628 59.727 58.100 -0.002 0.000 1.136 88 Y CB -0.492 37.967 38.460 -0.002 0.000 0.975 88 Y HN 0.166 nan 8.280 nan 0.000 0.498 89 E N 0.228 120.509 120.200 0.135 0.000 2.026 89 E HA -0.331 4.019 4.350 0.000 0.000 0.206 89 E C 2.304 178.927 176.600 0.039 0.000 1.028 89 E CA 2.032 58.475 56.400 0.072 0.000 0.845 89 E CB -0.273 29.448 29.700 0.035 0.000 0.772 89 E HN 0.411 nan 8.360 nan 0.000 0.462 90 R N 0.919 121.426 120.500 0.010 0.000 2.103 90 R HA -0.204 4.136 4.340 0.000 0.000 0.242 90 R C 2.198 178.497 176.300 -0.001 0.000 1.142 90 R CA 1.866 57.966 56.100 0.000 0.000 0.960 90 R CB -0.528 29.763 30.300 -0.015 0.000 0.858 90 R HN 0.176 nan 8.270 nan 0.000 0.439 91 A N 1.150 123.960 122.820 -0.017 0.000 1.883 91 A HA -0.209 4.111 4.320 0.000 0.000 0.217 91 A C 2.345 179.940 177.584 0.018 0.000 1.186 91 A CA 1.740 53.770 52.037 -0.012 0.000 0.624 91 A CB -0.687 18.295 19.000 -0.030 0.000 0.822 91 A HN 0.525 nan 8.150 nan 0.000 0.444 92 R N -0.926 119.597 120.500 0.039 0.000 2.148 92 R HA -0.017 4.323 4.340 0.000 0.000 0.223 92 R C 1.698 178.021 176.300 0.037 0.000 1.088 92 R CA 1.160 57.288 56.100 0.046 0.000 0.985 92 R CB -0.334 30.004 30.300 0.064 0.000 0.880 92 R HN 0.483 nan 8.270 nan 0.000 0.451 93 I N 0.539 121.128 120.570 0.032 0.000 2.162 93 I HA -0.252 3.918 4.170 0.000 0.000 0.238 93 I C 2.051 178.186 176.117 0.029 0.000 1.076 93 I CA 1.165 62.483 61.300 0.031 0.000 1.353 93 I CB -0.243 37.773 38.000 0.027 0.000 1.063 93 I HN 0.137 nan 8.210 nan 0.000 0.408 94 L N 0.139 121.376 121.223 0.023 0.000 2.051 94 L HA -0.250 4.090 4.340 0.000 0.000 0.214 94 L C 2.533 179.417 176.870 0.024 0.000 1.076 94 L CA 1.753 56.606 54.840 0.022 0.000 0.758 94 L CB -1.317 40.750 42.059 0.013 0.000 0.890 94 L HN 0.440 nan 8.230 nan 0.000 0.433 95 G N -1.274 107.539 108.800 0.023 0.000 2.404 95 G HA2 -0.216 3.744 3.960 0.000 0.000 0.215 95 G HA3 -0.216 3.744 3.960 0.000 0.000 0.215 95 G C 1.555 176.471 174.900 0.027 0.000 1.174 95 G CA 1.135 46.249 45.100 0.024 0.000 0.780 95 G HN 0.278 nan 8.290 nan 0.000 0.537 96 T N 0.503 115.075 114.554 0.031 0.000 2.684 96 T HA -0.116 4.234 4.350 0.000 0.000 0.267 96 T C 2.473 177.195 174.700 0.037 0.000 1.036 96 T CA 1.528 63.648 62.100 0.033 0.000 1.148 96 T CB -0.119 68.770 68.868 0.035 0.000 0.863 96 T HN 0.175 nan 8.240 nan 0.000 0.436 97 R N 1.364 121.890 120.500 0.042 0.000 2.073 97 R HA 0.055 4.395 4.340 0.000 0.000 0.234 97 R C 2.519 178.845 176.300 0.043 0.000 1.134 97 R CA 1.664 57.797 56.100 0.054 0.000 0.952 97 R CB -1.070 29.267 30.300 0.061 0.000 0.850 97 R HN 0.371 nan 8.270 nan 0.000 0.433 98 A N 0.573 123.413 122.820 0.033 0.000 1.892 98 A HA -0.218 4.102 4.320 0.000 0.000 0.218 98 A C 2.082 179.679 177.584 0.021 0.000 1.188 98 A CA 1.793 53.845 52.037 0.024 0.000 0.631 98 A CB -0.920 18.091 19.000 0.019 0.000 0.822 98 A HN 0.361 nan 8.150 nan 0.000 0.447 99 L N -0.089 121.147 121.223 0.022 0.000 1.971 99 L HA -0.282 4.058 4.340 0.000 0.000 0.215 99 L C 2.671 179.552 176.870 0.019 0.000 1.072 99 L CA 2.736 57.588 54.840 0.019 0.000 0.758 99 L CB -0.754 41.317 42.059 0.021 0.000 0.889 99 L HN 0.572 nan 8.230 nan 0.000 0.433 100 Q N -0.786 119.030 119.800 0.026 0.000 2.170 100 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 100 Q C 2.271 178.281 176.000 0.017 0.000 0.976 100 Q CA 1.743 57.562 55.803 0.026 0.000 0.858 100 Q CB -0.243 28.521 28.738 0.043 0.000 0.907 100 Q HN 0.595 nan 8.270 nan 0.000 0.433 101 I N 1.011 121.591 120.570 0.017 0.000 2.394 101 I HA -0.223 3.947 4.170 0.000 0.000 0.251 101 I C 2.434 178.548 176.117 -0.005 0.000 1.136 101 I CA 1.241 62.542 61.300 0.001 0.000 1.425 101 I CB -0.316 37.688 38.000 0.007 0.000 1.079 101 I HN 0.250 nan 8.210 nan 0.000 0.425 102 S N 0.596 116.297 115.700 0.002 0.000 2.461 102 S HA -0.008 4.462 4.470 0.000 0.000 0.228 102 S C 1.798 176.397 174.600 -0.002 0.000 1.005 102 S CA 0.360 58.560 58.200 -0.000 0.000 0.942 102 S CB -0.112 63.090 63.200 0.004 0.000 0.776 102 S HN 0.310 nan 8.310 nan 0.000 0.514 103 M N 1.697 121.298 119.600 0.001 0.000 2.628 103 M HA 0.217 4.697 4.480 0.000 0.000 0.232 103 M C 0.028 176.325 176.300 -0.005 0.000 1.128 103 M CA 0.293 55.593 55.300 0.001 0.000 1.040 103 M CB -1.184 31.420 32.600 0.006 0.000 1.608 103 M HN 0.356 nan 8.290 nan 0.000 0.507 104 N N 0.545 119.238 118.700 -0.012 0.000 2.815 104 N HA -0.107 4.633 4.740 0.000 0.000 0.248 104 N C -0.188 175.304 175.510 -0.031 0.000 1.110 104 N CA 0.675 53.712 53.050 -0.022 0.000 0.699 104 N CB -0.897 37.579 38.487 -0.018 0.000 1.040 104 N HN 0.494 nan 8.380 nan 0.000 0.555 105 A N 0.476 123.279 122.820 -0.030 0.000 2.259 105 A HA 0.673 4.993 4.320 0.000 0.000 0.278 105 A C -1.928 175.595 177.584 -0.102 0.000 1.107 105 A CA -0.800 51.215 52.037 -0.038 0.000 0.828 105 A CB 0.132 19.131 19.000 -0.002 0.000 1.111 105 A HN 0.008 nan 8.150 nan 0.000 0.498 106 P HA 0.355 nan 4.420 nan 0.000 0.271 106 P C -1.040 175.924 177.300 -0.560 0.000 1.216 106 P CA -0.112 62.773 63.100 -0.358 0.000 0.776 106 P CB 0.721 32.161 31.700 -0.433 0.000 0.881 107 V N 3.830 123.446 119.914 -0.498 0.000 2.435 107 V HA 0.245 4.365 4.120 0.000 0.000 0.290 107 V C 0.341 176.133 176.094 -0.503 0.000 1.030 107 V CA -0.139 61.925 62.300 -0.393 0.000 0.881 107 V CB 0.905 32.633 31.823 -0.158 0.000 0.983 107 V HN 0.441 nan 8.190 nan 0.000 0.445 108 F N 3.321 123.274 119.950 0.004 0.000 2.660 108 F HA 0.401 4.928 4.527 0.000 0.000 0.297 108 F C 0.385 176.187 175.800 0.003 0.000 1.132 108 F CA -0.026 57.976 58.000 0.004 0.000 1.372 108 F CB 0.273 39.276 39.000 0.004 0.000 1.003 108 F HN 0.228 nan 8.300 nan 0.000 0.524 109 V N -1.612 118.359 119.914 0.096 0.000 3.156 109 V HA 0.315 4.435 4.120 0.000 0.000 0.310 109 V C -0.770 175.339 176.094 0.025 0.000 1.234 109 V CA -1.241 61.100 62.300 0.068 0.000 1.065 109 V CB 2.346 34.206 31.823 0.062 0.000 1.088 109 V HN -0.221 nan 8.190 nan 0.000 0.451 110 D N 1.702 122.115 120.400 0.021 0.000 2.249 110 D HA 0.433 5.073 4.640 0.000 0.000 0.246 110 D C -0.695 175.608 176.300 0.005 0.000 1.114 110 D CA -0.267 53.737 54.000 0.007 0.000 0.854 110 D CB 1.721 42.526 40.800 0.008 0.000 1.132 110 D HN 0.172 nan 8.370 nan 0.000 0.461 111 L N 2.629 123.850 121.223 -0.003 0.000 2.454 111 L HA 0.074 4.414 4.340 0.000 0.000 0.284 111 L C 1.225 178.094 176.870 -0.001 0.000 1.139 111 L CA 0.067 54.905 54.840 -0.003 0.000 0.911 111 L CB -0.393 41.660 42.059 -0.009 0.000 1.262 111 L HN 0.236 nan 8.230 nan 0.000 0.453 112 E N 2.671 122.872 120.200 0.003 0.000 2.902 112 E HA 0.195 4.545 4.350 0.000 0.000 0.231 112 E C 1.430 178.031 176.600 0.001 0.000 1.422 112 E CA 0.907 57.309 56.400 0.002 0.000 1.418 112 E CB -0.710 28.992 29.700 0.005 0.000 1.323 112 E HN 0.796 nan 8.360 nan 0.000 0.428 113 G N -0.244 108.555 108.800 -0.001 0.000 2.194 113 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 113 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 113 G C 0.104 175.003 174.900 -0.002 0.000 0.987 113 G CA -0.211 44.887 45.100 -0.002 0.000 0.635 113 G HN 0.291 nan 8.290 nan 0.000 0.520 114 E N 0.787 120.986 120.200 -0.001 0.000 2.413 114 E HA 0.404 4.754 4.350 0.000 0.000 0.263 114 E C 1.359 177.957 176.600 -0.003 0.000 1.015 114 E CA 1.115 57.514 56.400 -0.001 0.000 0.916 114 E CB 1.116 30.817 29.700 0.002 0.000 0.947 114 E HN 0.670 nan 8.360 nan 0.000 0.440 115 T N -1.487 113.066 114.554 -0.003 0.000 3.253 115 T HA 0.036 4.386 4.350 0.000 0.000 0.299 115 T C -0.182 174.516 174.700 -0.003 0.000 0.927 115 T CA -0.562 61.535 62.100 -0.005 0.000 0.926 115 T CB 0.292 69.157 68.868 -0.005 0.000 1.183 115 T HN 0.202 nan 8.240 nan 0.000 0.557 116 D N 2.658 123.058 120.400 -0.001 0.000 2.233 116 D HA 0.325 4.965 4.640 0.000 0.000 0.240 116 D C -1.387 174.915 176.300 0.003 0.000 1.074 116 D CA -2.330 51.671 54.000 0.001 0.000 0.838 116 D CB 2.689 43.491 40.800 0.002 0.000 1.124 116 D HN -0.033 nan 8.370 nan 0.000 0.475 117 P HA -0.190 nan 4.420 nan 0.000 0.215 117 P C 1.725 179.031 177.300 0.011 0.000 1.157 117 P CA 0.579 63.682 63.100 0.006 0.000 0.868 117 P CB 0.444 32.148 31.700 0.006 0.000 0.788 118 L N -0.433 120.796 121.223 0.010 0.000 2.083 118 L HA -0.070 4.270 4.340 0.000 0.000 0.209 118 L C 2.715 179.592 176.870 0.012 0.000 1.083 118 L CA 1.818 56.665 54.840 0.012 0.000 0.752 118 L CB -1.126 40.938 42.059 0.009 0.000 0.899 118 L HN -0.271 nan 8.230 nan 0.000 0.433 119 R N -0.062 120.444 120.500 0.009 0.000 2.083 119 R HA -0.082 4.258 4.340 0.000 0.000 0.237 119 R C 2.205 178.513 176.300 0.013 0.000 1.137 119 R CA 2.068 58.173 56.100 0.009 0.000 0.951 119 R CB -0.724 29.580 30.300 0.006 0.000 0.851 119 R HN 0.473 nan 8.270 nan 0.000 0.434 120 I N -0.196 120.382 120.570 0.013 0.000 2.361 120 I HA -0.261 3.909 4.170 0.000 0.000 0.251 120 I C 2.179 178.314 176.117 0.030 0.000 1.133 120 I CA 1.288 62.599 61.300 0.017 0.000 1.413 120 I CB -0.346 37.659 38.000 0.009 0.000 1.073 120 I HN 0.211 nan 8.210 nan 0.000 0.424 121 A N 0.884 123.721 122.820 0.029 0.000 1.872 121 A HA -0.150 4.170 4.320 0.000 0.000 0.214 121 A C 2.376 179.980 177.584 0.033 0.000 1.187 121 A CA 1.199 53.259 52.037 0.038 0.000 0.614 121 A CB -0.460 18.560 19.000 0.033 0.000 0.826 121 A HN 0.289 nan 8.150 nan 0.000 0.442 122 M N -0.655 118.959 119.600 0.023 0.000 2.213 122 M HA -0.162 4.318 4.480 0.000 0.000 0.263 122 M C 2.215 178.527 176.300 0.021 0.000 1.062 122 M CA 2.025 57.335 55.300 0.018 0.000 1.105 122 M CB -0.489 32.118 32.600 0.012 0.000 1.385 122 M HN 0.501 nan 8.290 nan 0.000 0.417 123 K N 0.933 121.347 120.400 0.024 0.000 2.062 123 K HA -0.126 4.194 4.320 0.000 0.000 0.205 123 K C 1.700 178.322 176.600 0.036 0.000 1.051 123 K CA 1.248 57.550 56.287 0.026 0.000 0.941 123 K CB 0.089 32.603 32.500 0.024 0.000 0.719 123 K HN 0.313 nan 8.250 nan 0.000 0.440 124 E N 0.428 120.659 120.200 0.051 0.000 2.110 124 E HA -0.206 4.144 4.350 0.000 0.000 0.193 124 E C 1.967 178.595 176.600 0.047 0.000 0.988 124 E CA 1.099 57.541 56.400 0.071 0.000 0.804 124 E CB -0.065 29.700 29.700 0.107 0.000 0.745 124 E HN 0.230 nan 8.360 nan 0.000 0.458 125 L N 0.499 121.743 121.223 0.036 0.000 2.156 125 L HA -0.035 4.305 4.340 0.000 0.000 0.208 125 L C 2.101 178.981 176.870 0.016 0.000 1.095 125 L CA 1.501 56.355 54.840 0.023 0.000 0.770 125 L CB -0.182 41.889 42.059 0.020 0.000 0.914 125 L HN -0.009 nan 8.230 nan 0.000 0.439 126 A N -1.118 121.713 122.820 0.018 0.000 2.014 126 A HA -0.072 4.248 4.320 0.000 0.000 0.218 126 A C 1.845 179.437 177.584 0.013 0.000 1.163 126 A CA 1.186 53.230 52.037 0.013 0.000 0.652 126 A CB -0.356 18.652 19.000 0.013 0.000 0.808 126 A HN 0.585 nan 8.150 nan 0.000 0.449 127 E N -0.134 120.077 120.200 0.018 0.000 2.437 127 E HA 0.092 4.442 4.350 0.000 0.000 0.195 127 E C -0.357 176.250 176.600 0.012 0.000 1.029 127 E CA -0.494 55.917 56.400 0.018 0.000 0.948 127 E CB 0.252 29.970 29.700 0.028 0.000 1.082 127 E HN 0.133 nan 8.360 nan 0.000 0.456 128 K N 0.954 121.358 120.400 0.007 0.000 3.010 128 K HA -0.228 4.092 4.320 0.000 0.000 0.255 128 K C -0.249 176.341 176.600 -0.018 0.000 0.929 128 K CA 0.962 57.247 56.287 -0.004 0.000 0.687 128 K CB -1.181 31.314 32.500 -0.008 0.000 1.304 128 K HN 0.275 nan 8.250 nan 0.000 0.479 129 K N 0.355 120.751 120.400 -0.008 0.000 3.095 129 K HA 0.303 4.623 4.320 0.000 0.000 0.220 129 K C 0.150 176.703 176.600 -0.079 0.000 1.216 129 K CA -0.143 56.121 56.287 -0.039 0.000 1.167 129 K CB 0.366 32.887 32.500 0.035 0.000 1.199 129 K HN 0.125 nan 8.250 nan 0.000 0.458 130 I N 2.868 123.393 120.570 -0.076 0.000 2.354 130 I HA 0.162 4.332 4.170 0.000 0.000 0.286 130 I C -1.613 174.423 176.117 -0.135 0.000 1.007 130 I CA -2.236 59.021 61.300 -0.071 0.000 1.167 130 I CB 1.581 39.581 38.000 -0.000 0.000 1.320 130 I HN -0.004 nan 8.210 nan 0.000 0.458 131 P HA 0.063 nan 4.420 nan 0.000 0.285 131 P C -0.392 176.855 177.300 -0.087 0.000 1.521 131 P CA 0.510 63.483 63.100 -0.212 0.000 0.792 131 P CB -0.128 31.369 31.700 -0.338 0.000 1.613 132 L N -0.677 120.519 121.223 -0.044 0.000 2.330 132 L HA 0.559 4.899 4.340 0.000 0.000 0.271 132 L C 0.117 176.991 176.870 0.007 0.000 1.013 132 L CA -1.294 53.541 54.840 -0.008 0.000 0.816 132 L CB 2.258 44.324 42.059 0.012 0.000 1.287 132 L HN -0.321 nan 8.230 nan 0.000 0.435 133 V N 2.588 122.512 119.914 0.017 0.000 2.540 133 V HA 0.419 4.539 4.120 0.000 0.000 0.302 133 V C -0.134 175.987 176.094 0.046 0.000 1.035 133 V CA -0.425 61.898 62.300 0.038 0.000 0.873 133 V CB 2.192 34.030 31.823 0.025 0.000 0.992 133 V HN 0.479 nan 8.190 nan 0.000 0.428 134 I N 4.737 125.357 120.570 0.083 0.000 2.325 134 I HA 0.426 4.596 4.170 0.000 0.000 0.291 134 I C 0.517 176.676 176.117 0.070 0.000 1.019 134 I CA -0.162 61.180 61.300 0.069 0.000 1.302 134 I CB 0.892 38.936 38.000 0.073 0.000 1.401 134 I HN 0.546 nan 8.210 nan 0.000 0.485 135 R N 7.270 127.753 120.500 -0.028 0.000 2.233 135 R HA 0.364 4.704 4.340 0.000 0.000 0.334 135 R C -0.540 175.603 176.300 -0.263 0.000 1.037 135 R CA -0.598 55.409 56.100 -0.154 0.000 0.920 135 R CB 0.432 30.511 30.300 -0.369 0.000 1.137 135 R HN 0.550 nan 8.270 nan 0.000 0.492 136 R N 3.466 123.922 120.500 -0.072 0.000 2.347 136 R HA 0.114 4.454 4.340 0.000 0.000 0.304 136 R C -0.873 175.364 176.300 -0.105 0.000 1.072 136 R CA 0.012 56.085 56.100 -0.044 0.000 0.980 136 R CB 0.707 31.047 30.300 0.066 0.000 0.986 136 R HN 0.501 nan 8.270 nan 0.000 0.448 137 Y N 2.687 123.064 120.300 0.129 0.000 2.342 137 Y HA 0.288 4.838 4.550 0.000 0.000 0.334 137 Y C 0.391 176.355 175.900 0.106 0.000 1.067 137 Y CA -0.684 57.501 58.100 0.141 0.000 1.128 137 Y CB 1.162 39.674 38.460 0.086 0.000 1.200 137 Y HN 0.283 nan 8.280 nan 0.000 0.464 138 L N 5.340 126.735 121.223 0.287 0.000 2.360 138 L HA 0.341 4.681 4.340 0.000 0.000 0.271 138 L C -1.205 175.757 176.870 0.153 0.000 1.057 138 L CA -1.879 53.064 54.840 0.171 0.000 0.803 138 L CB 1.200 43.337 42.059 0.130 0.000 1.207 138 L HN 0.497 nan 8.230 nan 0.000 0.445 139 P HA -0.218 nan 4.420 nan 0.000 0.220 139 P C 0.452 177.788 177.300 0.060 0.000 1.144 139 P CA 1.439 64.577 63.100 0.064 0.000 0.800 139 P CB 0.068 31.794 31.700 0.042 0.000 0.772 140 D N -1.462 118.982 120.400 0.075 0.000 2.327 140 D HA 0.021 4.661 4.640 0.000 0.000 0.205 140 D C 1.503 177.854 176.300 0.086 0.000 0.989 140 D CA 1.226 55.264 54.000 0.064 0.000 0.873 140 D CB -0.146 40.686 40.800 0.053 0.000 0.955 140 D HN 0.277 nan 8.370 nan 0.000 0.515 141 G N 0.012 108.898 108.800 0.143 0.000 2.260 141 G HA2 -0.190 3.770 3.960 0.000 0.000 0.179 141 G HA3 -0.190 3.770 3.960 0.000 0.000 0.179 141 G C 0.323 175.428 174.900 0.341 0.000 1.002 141 G CA 0.136 45.359 45.100 0.205 0.000 0.677 141 G HN 0.373 nan 8.290 nan 0.000 0.486 142 S N 0.114 115.952 115.700 0.230 0.000 2.596 142 S HA 0.746 5.216 4.470 0.000 0.000 0.260 142 S C -0.277 174.490 174.600 0.278 0.000 1.336 142 S CA 0.873 59.157 58.200 0.139 0.000 0.993 142 S CB 0.528 63.748 63.200 0.033 0.000 0.923 142 S HN 1.442 nan 8.310 nan 0.000 0.567 143 F N -1.539 118.437 119.950 0.043 0.000 2.672 143 F HA 0.560 5.087 4.527 0.000 0.000 0.311 143 F C -1.336 174.440 175.800 -0.040 0.000 1.113 143 F CA -0.975 56.986 58.000 -0.065 0.000 0.996 143 F CB 0.925 39.741 39.000 -0.307 0.000 1.286 143 F HN 0.453 nan 8.300 nan 0.000 0.441 144 E N 2.500 122.821 120.200 0.201 0.000 2.171 144 E HA 0.348 4.698 4.350 0.000 0.000 0.271 144 E C -1.527 175.250 176.600 0.296 0.000 0.916 144 E CA -1.075 55.433 56.400 0.180 0.000 0.774 144 E CB 2.170 32.064 29.700 0.324 0.000 1.128 144 E HN 0.452 nan 8.360 nan 0.000 0.403 145 D N 2.109 122.589 120.400 0.133 0.000 2.177 145 D HA 0.319 4.959 4.640 0.000 0.000 0.247 145 D C -1.008 175.286 176.300 -0.010 0.000 1.063 145 D CA -0.088 53.994 54.000 0.137 0.000 0.867 145 D CB 0.682 41.532 40.800 0.084 0.000 1.168 145 D HN 0.278 nan 8.370 nan 0.000 0.445 146 W N 0.857 122.157 121.300 0.000 0.000 2.883 146 W HA 0.308 4.968 4.660 0.000 0.000 0.335 146 W C 0.100 176.611 176.519 -0.013 0.000 1.083 146 W CA -0.833 56.509 57.345 -0.006 0.000 1.233 146 W CB 1.124 30.584 29.460 -0.001 0.000 1.412 146 W HN 0.178 nan 8.180 nan 0.000 0.490 147 S N 0.323 116.134 115.700 0.184 0.000 2.610 147 S HA 0.305 4.775 4.470 0.000 0.000 0.273 147 S C 0.870 175.532 174.600 0.103 0.000 1.274 147 S CA -0.319 57.938 58.200 0.095 0.000 1.023 147 S CB 1.312 64.531 63.200 0.032 0.000 0.962 147 S HN 0.803 nan 8.310 nan 0.000 0.523 148 V N -0.566 119.381 119.914 0.055 0.000 2.490 148 V HA -0.131 3.989 4.120 0.000 0.000 0.250 148 V C 2.115 178.228 176.094 0.032 0.000 1.061 148 V CA 1.910 64.235 62.300 0.042 0.000 1.064 148 V CB -1.430 30.404 31.823 0.019 0.000 0.670 148 V HN 0.970 nan 8.190 nan 0.000 0.461 149 E N 0.814 121.024 120.200 0.018 0.000 2.026 149 E HA -0.292 4.058 4.350 0.000 0.000 0.206 149 E C 2.261 178.877 176.600 0.025 0.000 1.028 149 E CA 2.480 58.884 56.400 0.006 0.000 0.845 149 E CB -0.272 29.422 29.700 -0.009 0.000 0.772 149 E HN 0.811 nan 8.360 nan 0.000 0.462 150 E N 0.425 120.658 120.200 0.055 0.000 2.048 150 E HA -0.194 4.156 4.350 0.000 0.000 0.202 150 E C 0.612 177.276 176.600 0.108 0.000 1.021 150 E CA 0.596 57.053 56.400 0.095 0.000 0.825 150 E CB -0.398 29.407 29.700 0.175 0.000 0.756 150 E HN 0.238 nan 8.360 nan 0.000 0.454 151 L N 2.399 123.707 121.223 0.141 0.000 2.640 151 L HA -0.073 4.267 4.340 0.000 0.000 0.280 151 L C 0.605 177.455 176.870 -0.034 0.000 1.229 151 L CA 0.018 54.890 54.840 0.053 0.000 0.919 151 L CB -0.160 41.920 42.059 0.035 0.000 1.168 151 L HN 0.116 nan 8.230 nan 0.000 0.496 152 I N 3.539 124.026 120.570 -0.139 0.000 3.060 152 I HA 0.062 4.232 4.170 0.000 0.000 0.285 152 I C 0.486 176.551 176.117 -0.087 0.000 1.190 152 I CA -0.123 61.048 61.300 -0.215 0.000 1.363 152 I CB 0.866 38.490 38.000 -0.626 0.000 1.396 152 I HN 0.413 nan 8.210 nan 0.000 0.607 153 V N -0.397 119.493 119.914 -0.040 0.000 2.570 153 V HA 0.224 4.344 4.120 0.000 0.000 0.271 153 V C 0.128 176.252 176.094 0.050 0.000 1.005 153 V CA -0.609 61.703 62.300 0.018 0.000 1.111 153 V CB 0.477 32.303 31.823 0.004 0.000 1.259 153 V HN 0.742 nan 8.190 nan 0.000 0.571 154 D N 1.802 122.279 120.400 0.128 0.000 2.077 154 D HA -0.018 4.622 4.640 0.000 0.000 0.197 154 D C 1.243 177.582 176.300 0.066 0.000 0.983 154 D CA 1.419 55.498 54.000 0.132 0.000 0.841 154 D CB 0.024 40.969 40.800 0.242 0.000 0.992 154 D HN 0.549 nan 8.370 nan 0.000 0.450 155 L N 0.000 121.255 121.223 0.054 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.844 54.840 0.006 0.000 0.813 155 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502