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 1yl3_1_O DATA FIRST_RESID 51 DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXXX XDVRDVXXXA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDL 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 51 F HA 0.000 nan 4.527 nan 0.000 0.279 51 F C 0.000 175.800 175.800 -0.000 0.000 0.967 51 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 51 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 52 K N 1.403 121.915 120.400 0.186 0.000 2.149 52 K HA 0.410 4.730 4.320 0.000 0.000 0.245 52 K C 0.502 177.141 176.600 0.066 0.000 1.024 52 K CA -0.572 55.775 56.287 0.100 0.000 0.899 52 K CB 0.678 33.220 32.500 0.070 0.000 1.038 52 K HN -0.089 nan 8.250 nan 0.000 0.496 53 R N 0.785 121.312 120.500 0.046 0.000 2.893 53 R HA 0.021 4.361 4.340 0.000 0.000 0.279 53 R C -1.637 174.675 176.300 0.020 0.000 1.076 53 R CA -0.639 55.479 56.100 0.029 0.000 1.203 53 R CB -0.918 29.396 30.300 0.024 0.000 1.137 53 R HN 0.440 nan 8.270 nan 0.000 0.541 54 P HA 0.131 nan 4.420 nan 0.000 0.255 54 P C -0.616 176.689 177.300 0.008 0.000 1.248 54 P CA 0.329 63.434 63.100 0.008 0.000 0.807 54 P CB 0.579 32.282 31.700 0.005 0.000 1.150 55 Q N -1.437 118.368 119.800 0.010 0.000 2.598 55 Q HA 0.031 4.371 4.340 0.000 0.000 0.326 55 Q C -0.511 175.494 176.000 0.009 0.000 0.654 55 Q CA -0.250 55.558 55.803 0.008 0.000 1.088 55 Q CB -0.037 28.704 28.738 0.005 0.000 1.169 55 Q HN -0.111 nan 8.270 nan 0.000 0.472 56 K N 0.397 120.801 120.400 0.006 0.000 3.073 56 K HA 0.598 4.918 4.320 0.000 0.000 0.232 56 K C 0.564 177.166 176.600 0.003 0.000 1.135 56 K CA 0.405 56.695 56.287 0.005 0.000 1.428 56 K CB -0.554 31.948 32.500 0.003 0.000 1.921 56 K HN 0.696 nan 8.250 nan 0.000 0.546 57 V N -1.517 118.397 119.914 -0.001 0.000 0.659 57 V HA -0.315 3.805 4.120 0.000 0.000 0.092 57 V C -0.448 175.642 176.094 -0.007 0.000 1.220 57 V CA 1.406 63.704 62.300 -0.004 0.000 3.199 57 V CB -2.113 29.709 31.823 -0.002 0.000 0.420 57 V HN 1.080 nan 8.190 nan 0.000 0.409 58 Q N 0.388 120.185 119.800 -0.004 0.000 3.217 58 Q HA -0.142 4.198 4.340 0.000 0.000 0.027 58 Q C -0.611 175.380 176.000 -0.015 0.000 1.700 58 Q CA 1.537 57.337 55.803 -0.005 0.000 0.247 58 Q CB -0.114 28.623 28.738 -0.000 0.000 0.584 58 Q HN 0.711 nan 8.270 nan 0.000 0.322 59 E N 1.751 121.942 120.200 -0.015 0.000 2.819 59 E HA 0.729 5.079 4.350 0.000 0.000 0.241 59 E C -0.494 176.087 176.600 -0.032 0.000 0.987 59 E CA -0.036 56.346 56.400 -0.029 0.000 1.024 59 E CB 0.891 30.577 29.700 -0.024 0.000 1.448 59 E HN 0.656 nan 8.360 nan 0.000 0.484 60 E N -1.499 118.675 120.200 -0.043 0.000 2.408 60 E HA 0.820 5.170 4.350 0.000 0.000 0.266 60 E C -1.273 175.324 176.600 -0.005 0.000 1.025 60 E CA -0.649 55.731 56.400 -0.032 0.000 0.881 60 E CB 1.371 30.988 29.700 -0.137 0.000 1.660 60 E HN 0.587 nan 8.360 nan 0.000 0.458 61 A N -0.654 122.206 122.820 0.067 0.000 2.302 61 A HA 0.685 5.005 4.320 0.000 0.000 0.288 61 A C -1.673 176.017 177.584 0.176 0.000 0.975 61 A CA -0.233 51.861 52.037 0.095 0.000 0.532 61 A CB -0.654 18.360 19.000 0.023 0.000 1.559 61 A HN 1.545 nan 8.150 nan 0.000 0.645 62 A N -1.073 121.812 122.820 0.107 0.000 2.569 62 A HA 0.815 5.135 4.320 0.000 0.000 0.292 62 A C -0.202 177.394 177.584 0.020 0.000 1.032 62 A CA 0.519 52.596 52.037 0.067 0.000 0.669 62 A CB -0.040 18.989 19.000 0.048 0.000 1.290 62 A HN 2.514 nan 8.150 nan 0.000 0.422 63 T N 0.506 115.061 114.554 0.001 0.000 2.840 63 T HA 0.559 4.909 4.350 0.000 0.000 0.276 63 T C 0.025 174.727 174.700 0.003 0.000 0.912 63 T CA 0.367 62.467 62.100 0.001 0.000 1.116 63 T CB -1.057 67.808 68.868 -0.005 0.000 0.895 63 T HN 0.505 nan 8.240 nan 0.000 0.570 64 I N 3.124 123.713 120.570 0.031 0.000 2.934 64 I HA 0.555 4.725 4.170 0.000 0.000 0.306 64 I C -0.824 175.342 176.117 0.081 0.000 1.110 64 I CA -0.961 60.369 61.300 0.049 0.000 1.019 64 I CB 2.347 40.390 38.000 0.072 0.000 1.227 64 I HN 0.777 nan 8.210 nan 0.000 0.434 65 D N 2.895 123.335 120.400 0.066 0.000 0.000 65 D HA 0.210 4.850 4.640 0.000 0.000 0.000 65 D C 0.263 176.586 176.300 0.038 0.000 0.000 65 D CA -0.543 53.501 54.000 0.072 0.000 0.000 65 D CB 1.332 42.162 40.800 0.051 0.000 0.000 65 D HN 0.141 nan 8.370 nan 0.000 0.000 66 V N 1.176 121.111 119.914 0.035 0.000 2.301 66 V HA -0.326 3.794 4.120 0.000 0.000 0.220 66 V C 2.654 178.743 176.094 -0.007 0.000 0.954 66 V CA 2.836 65.140 62.300 0.007 0.000 1.009 66 V CB -0.973 30.859 31.823 0.015 0.000 0.663 66 V HN 0.725 nan 8.190 nan 0.000 0.496 67 R N 0.999 121.496 120.500 -0.004 0.000 2.154 67 R HA -0.267 4.073 4.340 0.000 0.000 0.248 67 R C 1.971 178.259 176.300 -0.019 0.000 1.155 67 R CA 2.277 58.370 56.100 -0.012 0.000 0.979 67 R CB -1.382 28.914 30.300 -0.007 0.000 0.869 67 R HN 0.830 nan 8.270 nan 0.000 0.452 68 E N 1.704 121.897 120.200 -0.012 0.000 2.021 68 E HA -0.234 4.116 4.350 0.000 0.000 0.200 68 E C 2.278 178.861 176.600 -0.029 0.000 1.015 68 E CA 2.366 58.757 56.400 -0.016 0.000 0.824 68 E CB -0.206 29.491 29.700 -0.004 0.000 0.762 68 E HN 0.585 nan 8.360 nan 0.000 0.454 69 I N -1.243 119.309 120.570 -0.029 0.000 2.202 69 I HA -0.159 4.011 4.170 0.000 0.000 0.242 69 I C 2.020 178.089 176.117 -0.080 0.000 1.091 69 I CA 1.920 63.191 61.300 -0.048 0.000 1.368 69 I CB -0.575 37.400 38.000 -0.043 0.000 1.058 69 I HN 0.034 nan 8.210 nan 0.000 0.410 70 D N 1.345 121.703 120.400 -0.070 0.000 2.116 70 D HA -0.269 4.371 4.640 0.000 0.000 0.193 70 D C 2.196 178.420 176.300 -0.127 0.000 0.998 70 D CA 2.358 56.299 54.000 -0.098 0.000 0.836 70 D CB 0.005 40.779 40.800 -0.044 0.000 0.951 70 D HN 0.761 nan 8.370 nan 0.000 0.449 71 E N -0.073 120.078 120.200 -0.081 0.000 2.004 71 E HA -0.178 4.172 4.350 0.000 0.000 0.193 71 E C 1.811 178.363 176.600 -0.079 0.000 0.985 71 E CA 0.925 57.280 56.400 -0.074 0.000 0.832 71 E CB -0.557 29.116 29.700 -0.045 0.000 0.787 71 E HN 0.069 nan 8.360 nan 0.000 0.466 72 N N 0.099 118.763 118.700 -0.060 0.000 2.348 72 N HA -0.120 4.620 4.740 0.000 0.000 0.185 72 N C 1.704 177.172 175.510 -0.070 0.000 1.019 72 N CA 0.936 53.954 53.050 -0.053 0.000 0.880 72 N CB 0.073 38.537 38.487 -0.038 0.000 0.965 72 N HN 0.077 nan 8.380 nan 0.000 0.437 73 V N 0.147 120.004 119.914 -0.095 0.000 2.453 73 V HA -0.219 3.901 4.120 0.000 0.000 0.247 73 V C 2.415 178.399 176.094 -0.184 0.000 1.048 73 V CA 1.942 64.168 62.300 -0.123 0.000 1.049 73 V CB -1.061 30.678 31.823 -0.140 0.000 0.672 73 V HN 0.595 nan 8.190 nan 0.000 0.457 74 T N -0.857 113.564 114.554 -0.222 0.000 2.620 74 T HA -0.359 3.990 4.350 0.000 0.000 0.267 74 T C 1.919 176.546 174.700 -0.121 0.000 1.044 74 T CA 2.261 64.229 62.100 -0.221 0.000 1.161 74 T CB -0.749 68.041 68.868 -0.130 0.000 0.862 74 T HN 0.365 nan 8.240 nan 0.000 0.438 75 L N 0.147 121.320 121.223 -0.084 0.000 1.971 75 L HA -0.060 4.280 4.340 0.000 0.000 0.215 75 L C 2.725 179.568 176.870 -0.045 0.000 1.072 75 L CA 1.651 56.461 54.840 -0.050 0.000 0.758 75 L CB -0.639 41.396 42.059 -0.040 0.000 0.889 75 L HN 0.276 nan 8.230 nan 0.000 0.433 76 L N 0.274 121.465 121.223 -0.054 0.000 2.386 76 L HA -0.295 4.045 4.340 0.000 0.000 0.220 76 L C 2.493 179.351 176.870 -0.019 0.000 1.115 76 L CA 1.752 56.570 54.840 -0.037 0.000 0.780 76 L CB -0.850 41.180 42.059 -0.047 0.000 0.902 76 L HN 0.345 nan 8.230 nan 0.000 0.442 77 A N -0.765 122.041 122.820 -0.024 0.000 2.042 77 A HA -0.265 4.055 4.320 0.000 0.000 0.222 77 A C 2.472 180.070 177.584 0.023 0.000 1.167 77 A CA 1.757 53.807 52.037 0.022 0.000 0.649 77 A CB -0.988 18.027 19.000 0.025 0.000 0.809 77 A HN 0.583 nan 8.150 nan 0.000 0.457 78 A N -1.043 121.781 122.820 0.007 0.000 2.093 78 A HA -0.087 4.233 4.320 0.000 0.000 0.222 78 A C 1.495 179.086 177.584 0.011 0.000 1.162 78 A CA 2.375 54.416 52.037 0.007 0.000 0.655 78 A CB -0.387 18.613 19.000 0.001 0.000 0.805 78 A HN 0.727 nan 8.150 nan 0.000 0.461 79 D N -2.558 117.851 120.400 0.015 0.000 3.438 79 D HA 0.055 4.695 4.640 0.000 0.000 0.170 79 D C 0.252 176.567 176.300 0.025 0.000 1.164 79 D CA -0.183 53.827 54.000 0.017 0.000 1.482 79 D CB -0.364 40.443 40.800 0.012 0.000 1.147 79 D HN -0.044 nan 8.370 nan 0.000 0.187 80 D N 0.047 120.462 120.400 0.024 0.000 2.368 80 D HA 0.011 4.651 4.640 0.000 0.000 0.250 80 D C -0.025 176.305 176.300 0.050 0.000 1.142 80 D CA 0.298 54.316 54.000 0.029 0.000 0.925 80 D CB 0.302 41.116 40.800 0.023 0.000 0.896 80 D HN -0.059 nan 8.370 nan 0.000 0.525 81 V N 1.336 121.294 119.914 0.073 0.000 2.169 81 V HA 0.333 4.453 4.120 0.000 0.000 0.271 81 V C 0.626 176.827 176.094 0.180 0.000 1.372 81 V CA -0.182 62.218 62.300 0.166 0.000 1.348 81 V CB 0.389 32.298 31.823 0.144 0.000 1.379 81 V HN 0.118 nan 8.190 nan 0.000 0.491 82 A N 1.854 124.711 122.820 0.062 0.000 3.891 82 A HA 0.643 4.963 4.320 0.000 0.000 0.173 82 A C 0.407 177.942 177.584 -0.081 0.000 0.735 82 A CA -0.516 51.507 52.037 -0.024 0.000 0.892 82 A CB 0.274 19.267 19.000 -0.011 0.000 1.601 82 A HN 0.405 nan 8.150 nan 0.000 0.796 93 V N 3.755 123.680 119.914 0.018 0.000 2.275 93 V HA 0.465 4.585 4.120 0.000 0.000 0.272 93 V C 0.052 176.155 176.094 0.016 0.000 1.028 93 V CA -0.631 61.677 62.300 0.012 0.000 0.810 93 V CB 0.680 32.510 31.823 0.013 0.000 1.043 93 V HN 0.309 nan 8.190 nan 0.000 0.453 94 R N 2.594 123.100 120.500 0.010 0.000 2.536 94 R HA 0.777 5.117 4.340 0.000 0.000 0.279 94 R C -0.062 176.256 176.300 0.030 0.000 1.001 94 R CA -0.617 55.491 56.100 0.014 0.000 1.027 94 R CB 0.810 31.108 30.300 -0.004 0.000 1.096 94 R HN 0.691 nan 8.270 nan 0.000 0.502 95 D N 0.887 121.306 120.400 0.032 0.000 3.441 95 D HA -0.054 4.586 4.640 0.000 0.000 0.131 95 D C -0.360 175.958 176.300 0.030 0.000 0.934 95 D CA -0.081 53.945 54.000 0.044 0.000 1.949 95 D CB -0.024 40.805 40.800 0.049 0.000 0.635 95 D HN 0.348 nan 8.370 nan 0.000 0.885 101 D N 1.654 122.045 120.400 -0.015 0.000 3.100 101 D HA 0.392 5.032 4.640 0.000 0.000 0.350 101 D C -0.886 175.399 176.300 -0.025 0.000 1.310 101 D CA 0.899 54.887 54.000 -0.019 0.000 0.741 101 D CB 0.259 41.050 40.800 -0.015 0.000 1.248 101 D HN 0.348 nan 8.370 nan 0.000 0.527 102 D N -0.216 120.163 120.400 -0.035 0.000 3.119 102 D HA 0.237 4.877 4.640 0.000 0.000 0.108 102 D C -0.544 175.723 176.300 -0.055 0.000 0.816 102 D CA 0.290 54.265 54.000 -0.041 0.000 1.612 102 D CB -1.355 39.426 40.800 -0.031 0.000 0.504 102 D HN 0.415 nan 8.370 nan 0.000 0.722 103 A N 0.642 123.410 122.820 -0.086 0.000 4.628 103 A HA 0.693 5.013 4.320 0.000 0.000 0.224 103 A C -1.673 175.767 177.584 -0.239 0.000 0.942 103 A CA -0.037 51.924 52.037 -0.127 0.000 0.596 103 A CB 0.470 19.415 19.000 -0.091 0.000 1.882 103 A HN 0.437 nan 8.150 nan 0.000 0.941 104 D N -1.332 118.844 120.400 -0.373 0.000 3.102 104 D HA 0.294 4.934 4.640 0.000 0.000 0.130 104 D C -1.898 173.635 176.300 -1.278 0.000 0.974 104 D CA 0.505 53.959 54.000 -0.911 0.000 1.775 104 D CB -0.403 39.774 40.800 -1.038 0.000 1.204 104 D HN 1.122 nan 8.370 nan 0.000 0.835 105 Y N -1.571 118.734 120.300 0.009 0.000 2.998 105 Y HA -0.224 4.326 4.550 0.000 0.000 0.102 105 Y C 0.870 176.773 175.900 0.005 0.000 2.351 105 Y CA -0.553 57.550 58.100 0.004 0.000 1.159 105 Y CB -1.763 36.695 38.460 -0.004 0.000 1.802 105 Y HN 0.157 nan 8.280 nan 0.000 0.307 106 V N 0.151 120.135 119.914 0.118 0.000 2.668 106 V HA -0.072 4.048 4.120 0.000 0.000 0.223 106 V C 0.466 176.616 176.094 0.092 0.000 1.194 106 V CA 0.406 62.769 62.300 0.105 0.000 1.338 106 V CB -0.553 31.353 31.823 0.138 0.000 1.270 106 V HN 0.408 nan 8.190 nan 0.000 0.494 107 K N 3.108 123.532 120.400 0.040 0.000 2.123 107 K HA 0.843 5.163 4.320 0.000 0.000 0.248 107 K C -0.828 175.848 176.600 0.125 0.000 0.969 107 K CA -0.951 55.294 56.287 -0.069 0.000 0.882 107 K CB 2.521 34.974 32.500 -0.080 0.000 1.080 107 K HN 0.331 nan 8.250 nan 0.000 0.441 108 V N 3.002 123.081 119.914 0.274 0.000 2.482 108 V HA 0.121 4.241 4.120 0.000 0.000 0.295 108 V C -0.572 175.678 176.094 0.260 0.000 1.026 108 V CA -1.012 61.536 62.300 0.413 0.000 0.856 108 V CB 1.527 33.721 31.823 0.620 0.000 1.001 108 V HN 0.595 nan 8.190 nan 0.000 0.424 109 L N 4.447 125.750 121.223 0.134 0.000 2.483 109 L HA 0.417 4.757 4.340 0.000 0.000 0.276 109 L C 1.198 178.119 176.870 0.086 0.000 1.213 109 L CA 1.214 56.105 54.840 0.084 0.000 0.843 109 L CB 1.042 43.131 42.059 0.050 0.000 1.107 109 L HN 0.738 nan 8.230 nan 0.000 0.487 110 G N 3.754 112.595 108.800 0.068 0.000 2.937 110 G HA2 0.320 4.280 3.960 0.000 0.000 0.160 110 G HA3 0.320 4.280 3.960 0.000 0.000 0.160 110 G C 0.270 175.191 174.900 0.035 0.000 1.863 110 G CA 0.488 45.621 45.100 0.055 0.000 0.941 110 G HN 1.433 nan 8.290 nan 0.000 0.419 111 A N -2.700 120.135 122.820 0.025 0.000 2.611 111 A HA 0.420 4.740 4.320 0.000 0.000 0.392 111 A C 1.453 179.044 177.584 0.012 0.000 1.971 111 A CA 1.796 53.842 52.037 0.016 0.000 2.158 111 A CB -1.092 17.916 19.000 0.014 0.000 1.407 111 A HN 2.940 nan 8.150 nan 0.000 0.541 112 G N 0.612 109.417 108.800 0.008 0.000 2.516 112 G HA2 0.379 4.339 3.960 0.000 0.000 0.220 112 G HA3 0.379 4.339 3.960 0.000 0.000 0.220 112 G C -0.510 174.392 174.900 0.005 0.000 1.165 112 G CA 0.798 45.900 45.100 0.004 0.000 1.013 112 G HN 2.183 nan 8.290 nan 0.000 0.590 113 Q N -0.492 119.310 119.800 0.003 0.000 3.737 113 Q HA 0.540 4.880 4.340 0.000 0.000 0.182 113 Q C -0.027 175.975 176.000 0.003 0.000 0.855 113 Q CA -0.301 55.504 55.803 0.003 0.000 0.781 113 Q CB 1.423 30.163 28.738 0.004 0.000 1.464 113 Q HN 1.176 nan 8.270 nan 0.000 0.462 114 V N 1.901 121.815 119.914 -0.001 0.000 3.015 114 V HA -0.237 3.883 4.120 0.000 0.000 0.268 114 V C 0.568 176.666 176.094 0.006 0.000 1.603 114 V CA 1.311 63.608 62.300 -0.005 0.000 1.542 114 V CB -0.105 31.709 31.823 -0.015 0.000 0.867 114 V HN 0.636 nan 8.190 nan 0.000 0.507 115 R N 1.682 122.194 120.500 0.019 0.000 2.907 115 R HA 0.492 4.832 4.340 0.000 0.000 0.266 115 R C 0.394 176.761 176.300 0.111 0.000 1.031 115 R CA -0.592 55.536 56.100 0.046 0.000 0.904 115 R CB 0.366 30.695 30.300 0.049 0.000 1.358 115 R HN 0.723 nan 8.270 nan 0.000 0.438 116 H N 0.482 119.537 119.070 -0.025 0.000 3.631 116 H HA -0.168 4.388 4.556 0.000 0.000 0.202 116 H C -1.037 174.274 175.328 -0.029 0.000 1.029 116 H CA 1.324 57.356 56.048 -0.026 0.000 1.208 116 H CB -0.852 28.893 29.762 -0.028 0.000 1.124 116 H HN 0.568 nan 8.280 nan 0.000 0.329 117 E N -0.437 119.748 120.200 -0.025 0.000 2.497 117 E HA -0.146 4.204 4.350 0.000 0.000 0.223 117 E C -0.998 175.569 176.600 -0.055 0.000 1.892 117 E CA 1.475 57.841 56.400 -0.056 0.000 0.805 117 E CB -0.858 28.792 29.700 -0.083 0.000 0.957 117 E HN 0.526 nan 8.360 nan 0.000 0.326 118 L N 1.318 122.526 121.223 -0.025 0.000 2.479 118 L HA 0.702 5.042 4.340 0.000 0.000 0.255 118 L C -0.004 176.840 176.870 -0.042 0.000 1.026 118 L CA -0.920 53.910 54.840 -0.017 0.000 0.842 118 L CB 2.426 44.507 42.059 0.037 0.000 1.444 118 L HN 0.312 nan 8.230 nan 0.000 0.409 119 T N -0.243 114.288 114.554 -0.038 0.000 2.856 119 T HA 0.696 5.046 4.350 0.000 0.000 0.283 119 T C -0.952 173.718 174.700 -0.050 0.000 1.008 119 T CA -0.666 61.406 62.100 -0.047 0.000 0.997 119 T CB 2.283 71.138 68.868 -0.023 0.000 0.992 119 T HN 0.245 nan 8.240 nan 0.000 0.454 120 L N 2.666 123.841 121.223 -0.079 0.000 2.329 120 L HA 0.590 4.930 4.340 0.000 0.000 0.279 120 L C -0.688 176.206 176.870 0.040 0.000 1.014 120 L CA -1.730 53.077 54.840 -0.054 0.000 0.814 120 L CB 1.236 43.180 42.059 -0.191 0.000 1.257 120 L HN 0.812 nan 8.230 nan 0.000 0.424 121 I N 5.146 125.753 120.570 0.062 0.000 2.313 121 I HA 0.467 4.637 4.170 0.000 0.000 0.286 121 I C 0.187 176.381 176.117 0.128 0.000 1.091 121 I CA -0.005 61.346 61.300 0.085 0.000 1.216 121 I CB 0.632 38.666 38.000 0.057 0.000 1.434 121 I HN 0.806 nan 8.210 nan 0.000 0.487 122 A N 4.260 127.210 122.820 0.216 0.000 3.005 122 A HA 0.521 4.841 4.320 0.000 0.000 0.282 122 A C -0.201 177.490 177.584 0.178 0.000 1.218 122 A CA -0.336 51.863 52.037 0.270 0.000 0.703 122 A CB 0.746 20.058 19.000 0.521 0.000 1.387 122 A HN 0.459 nan 8.150 nan 0.000 0.592 123 D N -0.416 120.011 120.400 0.046 0.000 2.414 123 D HA 0.285 4.925 4.640 0.000 0.000 0.237 123 D C -0.372 175.721 176.300 -0.346 0.000 0.975 123 D CA 1.168 55.102 54.000 -0.110 0.000 0.917 123 D CB 0.342 41.084 40.800 -0.097 0.000 1.061 123 D HN 0.459 nan 8.370 nan 0.000 0.480 124 D N -2.250 117.542 120.400 -1.013 0.000 2.890 124 D HA 0.204 4.844 4.640 0.000 0.000 0.306 124 D C -1.537 173.292 176.300 -2.452 0.000 1.280 124 D CA -0.499 52.650 54.000 -1.417 0.000 0.742 124 D CB 0.905 41.393 40.800 -0.519 0.000 1.266 124 D HN -0.101 nan 8.370 nan 0.000 0.433 125 F N 0.243 120.200 119.950 0.012 0.000 2.654 125 F HA 0.336 4.863 4.527 0.000 0.000 0.308 125 F C 0.810 176.615 175.800 0.009 0.000 1.108 125 F CA -1.004 57.003 58.000 0.011 0.000 0.957 125 F CB 1.171 40.177 39.000 0.011 0.000 1.309 125 F HN 0.198 nan 8.300 nan 0.000 0.446 126 S N 0.572 116.345 115.700 0.121 0.000 2.587 126 S HA -0.014 4.456 4.470 0.000 0.000 0.257 126 S C 0.940 175.587 174.600 0.077 0.000 1.397 126 S CA -0.116 58.126 58.200 0.070 0.000 0.983 126 S CB 0.572 63.810 63.200 0.064 0.000 0.885 126 S HN 0.692 nan 8.310 nan 0.000 0.556 127 E N 1.799 122.028 120.200 0.047 0.000 1.995 127 E HA -0.144 4.206 4.350 0.000 0.000 0.207 127 E C 2.315 178.945 176.600 0.050 0.000 1.016 127 E CA 1.587 58.012 56.400 0.042 0.000 0.865 127 E CB -1.444 28.273 29.700 0.028 0.000 0.797 127 E HN 0.880 nan 8.360 nan 0.000 0.491 128 G N 1.671 110.495 108.800 0.040 0.000 2.649 128 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 128 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 128 G C 1.621 176.550 174.900 0.048 0.000 1.189 128 G CA 2.824 47.946 45.100 0.036 0.000 0.777 128 G HN 0.476 nan 8.290 nan 0.000 0.602 129 A N 1.055 123.916 122.820 0.069 0.000 2.067 129 A HA -0.299 4.021 4.320 0.000 0.000 0.218 129 A C 2.376 180.011 177.584 0.085 0.000 1.395 129 A CA 2.855 54.951 52.037 0.098 0.000 0.821 129 A CB -0.983 18.130 19.000 0.187 0.000 0.822 129 A HN 0.465 nan 8.150 nan 0.000 0.502 130 R N -0.575 120.009 120.500 0.139 0.000 2.119 130 R HA -0.212 4.128 4.340 0.000 0.000 0.246 130 R C 2.228 178.560 176.300 0.053 0.000 1.146 130 R CA 1.799 57.969 56.100 0.115 0.000 0.962 130 R CB -0.555 29.841 30.300 0.160 0.000 0.863 130 R HN 0.783 nan 8.270 nan 0.000 0.442 131 E N 0.748 120.976 120.200 0.047 0.000 2.023 131 E HA -0.204 4.146 4.350 0.000 0.000 0.196 131 E C 1.944 178.553 176.600 0.015 0.000 1.003 131 E CA 1.365 57.782 56.400 0.028 0.000 0.809 131 E CB 0.017 29.732 29.700 0.025 0.000 0.755 131 E HN 0.116 nan 8.360 nan 0.000 0.449 132 K N 0.455 120.863 120.400 0.014 0.000 2.152 132 K HA -0.119 4.201 4.320 0.000 0.000 0.206 132 K C 2.001 178.597 176.600 -0.007 0.000 1.048 132 K CA 0.562 56.852 56.287 0.004 0.000 0.933 132 K CB -0.640 31.863 32.500 0.006 0.000 0.721 132 K HN -0.008 nan 8.250 nan 0.000 0.447 133 V N 1.491 121.397 119.914 -0.014 0.000 2.231 133 V HA -0.359 3.761 4.120 0.000 0.000 0.250 133 V C 1.937 178.016 176.094 -0.025 0.000 1.058 133 V CA 2.159 64.435 62.300 -0.041 0.000 1.022 133 V CB -0.549 31.233 31.823 -0.068 0.000 0.640 133 V HN 0.408 nan 8.190 nan 0.000 0.445 134 E N 0.290 120.484 120.200 -0.010 0.000 2.108 134 E HA -0.288 4.062 4.350 0.000 0.000 0.203 134 E C 2.302 178.898 176.600 -0.007 0.000 1.022 134 E CA 1.537 57.934 56.400 -0.005 0.000 0.823 134 E CB -0.760 28.943 29.700 0.005 0.000 0.744 134 E HN 0.676 nan 8.360 nan 0.000 0.456 135 G N 0.847 109.644 108.800 -0.005 0.000 2.574 135 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 135 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 135 G C 1.193 176.088 174.900 -0.009 0.000 1.173 135 G CA 1.236 46.333 45.100 -0.005 0.000 0.772 135 G HN 0.426 nan 8.290 nan 0.000 0.585 136 A N -1.109 121.703 122.820 -0.013 0.000 2.594 136 A HA 0.704 5.024 4.320 0.000 0.000 0.292 136 A C 0.674 178.244 177.584 -0.023 0.000 1.026 136 A CA 0.889 52.916 52.037 -0.015 0.000 0.983 136 A CB 0.228 19.223 19.000 -0.008 0.000 1.233 136 A HN 1.264 nan 8.150 nan 0.000 0.519 137 G N -1.186 107.597 108.800 -0.027 0.000 2.562 137 G HA2 0.592 4.552 3.960 0.000 0.000 0.190 137 G HA3 0.592 4.552 3.960 0.000 0.000 0.190 137 G C -0.332 174.547 174.900 -0.034 0.000 1.196 137 G CA 0.272 45.351 45.100 -0.035 0.000 0.986 137 G HN 1.158 nan 8.290 nan 0.000 0.512 138 G N -0.439 108.334 108.800 -0.044 0.000 2.733 138 G HA2 0.651 4.611 3.960 0.000 0.000 0.297 138 G HA3 0.651 4.611 3.960 0.000 0.000 0.297 138 G C -0.587 174.283 174.900 -0.050 0.000 1.422 138 G CA 0.580 45.659 45.100 -0.036 0.000 0.942 138 G HN 1.468 nan 8.290 nan 0.000 0.510 139 S N -0.437 115.250 115.700 -0.022 0.000 2.457 139 S HA 0.696 5.166 4.470 0.000 0.000 0.289 139 S C -0.523 174.103 174.600 0.043 0.000 1.163 139 S CA -0.763 57.441 58.200 0.006 0.000 1.078 139 S CB 1.822 65.056 63.200 0.056 0.000 0.987 139 S HN 0.815 nan 8.310 nan 0.000 0.482 140 V N 3.244 123.199 119.914 0.069 0.000 2.445 140 V HA 0.339 4.459 4.120 0.000 0.000 0.283 140 V C -1.069 175.100 176.094 0.126 0.000 1.014 140 V CA -0.754 61.593 62.300 0.078 0.000 0.852 140 V CB 1.126 32.978 31.823 0.048 0.000 1.021 140 V HN 1.005 nan 8.190 nan 0.000 0.435 141 E N 4.948 125.218 120.200 0.117 0.000 2.200 141 E HA 0.594 4.944 4.350 0.000 0.000 0.283 141 E C 0.086 176.724 176.600 0.063 0.000 1.015 141 E CA -0.688 55.776 56.400 0.106 0.000 0.819 141 E CB 0.834 30.582 29.700 0.079 0.000 1.081 141 E HN 0.471 nan 8.360 nan 0.000 0.397 142 L N 2.040 123.298 121.223 0.059 0.000 2.503 142 L HA -0.320 4.020 4.340 0.000 0.000 0.318 142 L C 1.859 178.743 176.870 0.024 0.000 1.342 142 L CA 1.368 56.231 54.840 0.039 0.000 0.829 142 L CB -0.519 41.559 42.059 0.032 0.000 1.027 142 L HN 1.091 nan 8.230 nan 0.000 0.608 143 T N -1.779 112.786 114.554 0.018 0.000 2.590 143 T HA -0.373 3.977 4.350 0.000 0.000 0.209 143 T C 0.304 175.010 174.700 0.010 0.000 1.419 143 T CA 2.188 64.295 62.100 0.011 0.000 1.020 143 T CB -0.592 68.278 68.868 0.003 0.000 0.781 143 T HN 0.754 nan 8.240 nan 0.000 0.493 144 D N 1.109 121.513 120.400 0.007 0.000 2.764 144 D HA 0.647 5.287 4.640 0.000 0.000 0.227 144 D C -0.991 175.312 176.300 0.005 0.000 1.347 144 D CA -0.547 53.457 54.000 0.006 0.000 0.953 144 D CB 1.882 42.683 40.800 0.002 0.000 1.476 144 D HN 0.322 nan 8.370 nan 0.000 0.585 145 L N 0.000 121.229 121.223 0.009 0.000 2.949 145 L HA 0.000 4.340 4.340 0.000 0.000 0.249 145 L CA 0.000 54.844 54.840 0.007 0.000 0.813 145 L CB 0.000 42.065 42.059 0.010 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502