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 2okb_1_C DATA FIRST_RESID 11 DATA SEQUENCE MFVKETNRAK SPTRQSPGAA GYDLYSAYDY TIPPGERQLI KTDISMSMPK DATA SEQUENCE FCYGRIAPRS GLSLKGIDIG GGVIDEDYRG NIGVILINNG KCTFNVNTGD DATA SEQUENCE RIAQLIYQRI YYP 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 175.911 176.300 -0.648 0.000 1.140 11 M CA 0.000 54.966 55.300 -0.557 0.000 0.988 11 M CB 0.000 32.131 32.600 -0.782 0.000 1.302 12 F N 1.457 121.383 119.950 -0.040 0.000 2.540 12 F HA 0.688 5.215 4.527 0.000 0.000 0.317 12 F C -0.446 175.354 175.800 0.000 0.000 1.104 12 F CA -1.082 56.910 58.000 -0.012 0.000 0.913 12 F CB 1.792 40.784 39.000 -0.013 0.000 1.170 12 F HN -0.235 nan 8.300 nan 0.000 0.450 13 V N 2.665 122.700 119.914 0.203 0.000 2.638 13 V HA 0.374 4.494 4.120 0.000 0.000 0.306 13 V C -0.450 175.705 176.094 0.102 0.000 1.052 13 V CA -1.443 60.925 62.300 0.113 0.000 0.885 13 V CB 2.125 33.987 31.823 0.064 0.000 0.999 13 V HN 0.583 nan 8.190 nan 0.000 0.424 14 K N 2.772 123.216 120.400 0.073 0.000 2.339 14 K HA 0.272 4.592 4.320 0.000 0.000 0.286 14 K C 0.269 176.897 176.600 0.047 0.000 1.050 14 K CA -0.251 56.068 56.287 0.053 0.000 0.956 14 K CB 1.389 33.908 32.500 0.031 0.000 0.990 14 K HN 0.553 nan 8.250 nan 0.000 0.475 15 E N 0.672 120.904 120.200 0.053 0.000 2.250 15 E HA -0.036 4.315 4.350 0.000 0.000 0.192 15 E C 0.417 177.044 176.600 0.045 0.000 0.986 15 E CA 0.723 57.154 56.400 0.053 0.000 0.849 15 E CB 0.526 30.269 29.700 0.071 0.000 0.797 15 E HN 0.776 nan 8.360 nan 0.000 0.482 16 T N -2.933 111.642 114.554 0.035 0.000 2.864 16 T HA 0.308 4.658 4.350 0.000 0.000 0.289 16 T C 0.372 175.067 174.700 -0.009 0.000 1.082 16 T CA -0.826 61.285 62.100 0.018 0.000 1.009 16 T CB 0.925 69.808 68.868 0.025 0.000 1.234 16 T HN -0.250 nan 8.240 nan 0.000 0.526 17 N N -0.352 118.337 118.700 -0.019 0.000 2.512 17 N HA 0.068 4.808 4.740 0.000 0.000 0.183 17 N C 1.606 177.079 175.510 -0.063 0.000 1.073 17 N CA 0.374 53.404 53.050 -0.032 0.000 0.911 17 N CB -0.232 38.240 38.487 -0.025 0.000 0.964 17 N HN 0.498 nan 8.380 nan 0.000 0.447 18 R N 0.217 120.658 120.500 -0.097 0.000 2.240 18 R HA 0.264 4.604 4.340 0.000 0.000 0.203 18 R C 0.463 176.671 176.300 -0.152 0.000 1.011 18 R CA 0.156 56.155 56.100 -0.168 0.000 1.007 18 R CB 0.112 30.218 30.300 -0.324 0.000 0.911 18 R HN 0.097 nan 8.270 nan 0.000 0.468 19 A N 2.070 124.832 122.820 -0.097 0.000 2.407 19 A HA 0.151 4.471 4.320 0.000 0.000 0.248 19 A C -0.213 177.339 177.584 -0.054 0.000 1.082 19 A CA 0.023 52.028 52.037 -0.054 0.000 0.785 19 A CB 0.361 19.356 19.000 -0.008 0.000 1.020 19 A HN 0.076 nan 8.150 nan 0.000 0.489 20 K N 1.681 122.055 120.400 -0.043 0.000 2.292 20 K HA 0.395 4.715 4.320 0.000 0.000 0.257 20 K C -0.548 176.034 176.600 -0.030 0.000 0.940 20 K CA -0.348 55.880 56.287 -0.098 0.000 0.811 20 K CB 1.241 33.584 32.500 -0.261 0.000 1.120 20 K HN 0.651 nan 8.250 nan 0.000 0.428 21 S N 4.848 120.525 115.700 -0.039 0.000 2.525 21 S HA 0.112 4.582 4.470 0.000 0.000 0.285 21 S C -2.378 172.245 174.600 0.039 0.000 1.283 21 S CA -0.883 57.319 58.200 0.003 0.000 1.072 21 S CB 0.361 63.584 63.200 0.039 0.000 0.867 21 S HN 0.450 nan 8.310 nan 0.000 0.492 22 P HA 0.077 nan 4.420 nan 0.000 0.264 22 P C -0.351 177.046 177.300 0.162 0.000 1.183 22 P CA -0.042 63.010 63.100 -0.079 0.000 0.763 22 P CB 0.266 31.507 31.700 -0.765 0.000 0.807 23 T N 0.812 115.524 114.554 0.263 0.000 2.856 23 T HA 0.473 4.823 4.350 0.000 0.000 0.283 23 T C -0.104 174.704 174.700 0.180 0.000 1.008 23 T CA -1.144 61.107 62.100 0.251 0.000 0.997 23 T CB 1.297 70.296 68.868 0.218 0.000 0.992 23 T HN 0.152 nan 8.240 nan 0.000 0.454 24 R N 2.375 122.943 120.500 0.113 0.000 2.210 24 R HA 0.183 4.523 4.340 0.000 0.000 0.338 24 R C 1.205 177.494 176.300 -0.018 0.000 1.062 24 R CA -0.295 55.750 56.100 -0.091 0.000 0.902 24 R CB 0.850 31.037 30.300 -0.188 0.000 1.050 24 R HN 0.814 nan 8.270 nan 0.000 0.461 25 Q N 1.543 121.327 119.800 -0.027 0.000 1.813 25 Q HA -0.088 4.252 4.340 0.000 0.000 0.261 25 Q C 0.611 176.607 176.000 -0.006 0.000 0.975 25 Q CA 1.472 57.275 55.803 0.001 0.000 0.881 25 Q CB 0.028 28.763 28.738 -0.005 0.000 0.924 25 Q HN 0.557 nan 8.270 nan 0.000 0.425 26 S N -0.310 115.379 115.700 -0.019 0.000 2.652 26 S HA 0.190 4.661 4.470 0.000 0.000 0.270 26 S C -1.777 172.808 174.600 -0.025 0.000 1.243 26 S CA -1.227 56.964 58.200 -0.016 0.000 0.999 26 S CB 0.785 63.976 63.200 -0.016 0.000 0.973 26 S HN 0.240 nan 8.310 nan 0.000 0.544 27 P HA 0.054 nan 4.420 nan 0.000 0.221 27 P C 0.895 178.180 177.300 -0.025 0.000 1.145 27 P CA 1.193 64.282 63.100 -0.017 0.000 0.795 27 P CB -0.426 31.270 31.700 -0.007 0.000 0.775 28 G N -0.769 108.016 108.800 -0.026 0.000 3.502 28 G HA2 0.399 4.359 3.960 0.000 0.000 0.267 28 G HA3 0.399 4.359 3.960 0.000 0.000 0.267 28 G C 0.427 175.304 174.900 -0.040 0.000 1.090 28 G CA 0.044 45.127 45.100 -0.028 0.000 0.795 28 G HN 0.413 nan 8.290 nan 0.000 0.535 29 A N 0.296 123.081 122.820 -0.058 0.000 2.488 29 A HA 0.600 4.920 4.320 0.000 0.000 0.249 29 A C 1.742 179.272 177.584 -0.091 0.000 1.083 29 A CA 0.465 52.455 52.037 -0.079 0.000 0.768 29 A CB 0.670 19.606 19.000 -0.106 0.000 1.017 29 A HN 0.760 nan 8.150 nan 0.000 0.496 30 A N 2.432 125.208 122.820 -0.073 0.000 1.972 30 A HA 0.365 4.685 4.320 0.000 0.000 0.219 30 A C 1.368 178.910 177.584 -0.069 0.000 1.169 30 A CA 2.199 54.202 52.037 -0.057 0.000 0.635 30 A CB -0.440 18.533 19.000 -0.044 0.000 0.810 30 A HN 1.876 nan 8.150 nan 0.000 0.446 31 G N -3.039 105.687 108.800 -0.123 0.000 2.726 31 G HA2 0.479 4.439 3.960 0.000 0.000 0.198 31 G HA3 0.479 4.439 3.960 0.000 0.000 0.198 31 G C -1.512 173.196 174.900 -0.319 0.000 1.195 31 G CA -0.480 44.527 45.100 -0.154 0.000 0.951 31 G HN 0.067 nan 8.290 nan 0.000 0.532 32 Y N 1.497 121.818 120.300 0.036 0.000 2.341 32 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 32 Y C -0.431 175.409 175.900 -0.099 0.000 0.965 32 Y CA -1.001 57.111 58.100 0.019 0.000 1.108 32 Y CB 1.632 40.154 38.460 0.102 0.000 1.180 32 Y HN 0.215 nan 8.280 nan 0.000 0.458 33 D N 4.002 124.398 120.400 -0.007 0.000 2.425 33 D HA 0.191 4.831 4.640 0.000 0.000 0.247 33 D C -0.395 175.704 176.300 -0.335 0.000 1.147 33 D CA 0.415 54.290 54.000 -0.208 0.000 0.879 33 D CB 1.066 41.708 40.800 -0.263 0.000 1.179 33 D HN 0.431 nan 8.370 nan 0.000 0.456 34 L N 2.204 123.174 121.223 -0.422 0.000 2.334 34 L HA 0.422 4.763 4.340 0.000 0.000 0.276 34 L C -0.689 175.883 176.870 -0.497 0.000 1.014 34 L CA -0.951 53.684 54.840 -0.341 0.000 0.815 34 L CB 0.917 42.871 42.059 -0.175 0.000 1.268 34 L HN 0.284 nan 8.230 nan 0.000 0.428 35 Y N 0.117 120.399 120.300 -0.031 0.000 2.446 35 Y HA 0.327 4.877 4.550 0.000 0.000 0.345 35 Y C 0.420 176.330 175.900 0.017 0.000 0.984 35 Y CA -0.653 57.444 58.100 -0.005 0.000 1.058 35 Y CB 2.194 40.644 38.460 -0.017 0.000 1.220 35 Y HN 0.475 nan 8.280 nan 0.000 0.455 36 S N 1.089 116.906 115.700 0.195 0.000 2.549 36 S HA 0.415 4.885 4.470 0.000 0.000 0.279 36 S C 0.840 175.525 174.600 0.141 0.000 1.321 36 S CA 0.108 58.427 58.200 0.199 0.000 1.054 36 S CB 0.604 63.956 63.200 0.254 0.000 0.899 36 S HN 0.859 nan 8.310 nan 0.000 0.497 37 A N 4.304 127.187 122.820 0.106 0.000 2.238 37 A HA 0.397 4.718 4.320 0.000 0.000 0.210 37 A C -0.310 176.949 177.584 -0.542 0.000 1.179 37 A CA 0.238 52.145 52.037 -0.216 0.000 0.827 37 A CB -0.036 18.785 19.000 -0.298 0.000 0.856 37 A HN 0.806 nan 8.150 nan 0.000 0.488 38 Y N -1.219 119.145 120.300 0.108 0.000 2.644 38 Y HA 0.459 5.010 4.550 0.000 0.000 0.338 38 Y C -1.017 174.782 175.900 -0.168 0.000 1.119 38 Y CA -1.683 56.362 58.100 -0.092 0.000 1.060 38 Y CB 0.958 39.252 38.460 -0.276 0.000 1.294 38 Y HN -0.038 nan 8.280 nan 0.000 0.472 39 D N 0.906 121.233 120.400 -0.121 0.000 2.264 39 D HA 0.306 4.946 4.640 0.000 0.000 0.250 39 D C -1.285 174.797 176.300 -0.364 0.000 1.113 39 D CA 0.317 54.238 54.000 -0.132 0.000 0.871 39 D CB 0.544 41.297 40.800 -0.078 0.000 1.167 39 D HN 0.326 nan 8.370 nan 0.000 0.447 40 Y N -0.117 120.211 120.300 0.047 0.000 2.524 40 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 40 Y C 0.296 176.204 175.900 0.013 0.000 1.005 40 Y CA -0.844 57.281 58.100 0.041 0.000 1.025 40 Y CB 2.317 40.818 38.460 0.067 0.000 1.275 40 Y HN 0.030 nan 8.280 nan 0.000 0.460 41 T N 4.307 118.971 114.554 0.183 0.000 2.809 41 T HA 0.593 4.943 4.350 0.000 0.000 0.284 41 T C -0.721 174.062 174.700 0.138 0.000 0.992 41 T CA -0.484 61.684 62.100 0.112 0.000 0.957 41 T CB 0.167 69.070 68.868 0.058 0.000 0.942 41 T HN 0.360 nan 8.240 nan 0.000 0.439 42 I N 5.911 126.573 120.570 0.153 0.000 2.359 42 I HA 0.337 4.508 4.170 0.000 0.000 0.284 42 I C -2.396 173.795 176.117 0.123 0.000 1.018 42 I CA -2.593 58.794 61.300 0.145 0.000 1.173 42 I CB 1.641 39.747 38.000 0.177 0.000 1.326 42 I HN 0.291 nan 8.210 nan 0.000 0.462 43 P HA 0.191 nan 4.420 nan 0.000 0.272 43 P C -2.511 174.822 177.300 0.056 0.000 1.230 43 P CA -1.311 61.828 63.100 0.064 0.000 0.788 43 P CB -0.182 31.546 31.700 0.045 0.000 0.949 44 P HA 0.061 nan 4.420 nan 0.000 0.268 44 P C 0.897 178.207 177.300 0.018 0.000 1.205 44 P CA 1.114 64.233 63.100 0.031 0.000 0.771 44 P CB 0.013 31.729 31.700 0.027 0.000 0.858 45 G N 0.633 109.437 108.800 0.006 0.000 2.148 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 45 G C 0.021 174.921 174.900 0.001 0.000 0.981 45 G CA -0.101 44.998 45.100 -0.000 0.000 0.670 45 G HN 0.543 nan 8.290 nan 0.000 0.528 46 E N -0.309 119.895 120.200 0.006 0.000 2.281 46 E HA 0.664 5.014 4.350 0.000 0.000 0.262 46 E C 0.508 177.108 176.600 0.000 0.000 0.933 46 E CA -0.783 55.622 56.400 0.008 0.000 0.809 46 E CB 1.640 31.354 29.700 0.022 0.000 1.242 46 E HN 0.694 nan 8.360 nan 0.000 0.418 47 R N 0.096 120.593 120.500 -0.004 0.000 2.854 47 R HA 0.658 4.998 4.340 0.000 0.000 0.271 47 R C -0.884 175.406 176.300 -0.017 0.000 0.994 47 R CA -0.977 55.112 56.100 -0.019 0.000 0.945 47 R CB 1.652 31.934 30.300 -0.031 0.000 1.194 47 R HN 0.289 nan 8.270 nan 0.000 0.476 48 Q N 1.687 121.461 119.800 -0.043 0.000 2.289 48 Q HA 0.307 4.647 4.340 0.000 0.000 0.270 48 Q C -1.957 173.962 176.000 -0.135 0.000 1.038 48 Q CA -0.828 54.932 55.803 -0.071 0.000 0.812 48 Q CB 2.024 30.719 28.738 -0.071 0.000 1.300 48 Q HN 0.683 nan 8.270 nan 0.000 0.427 49 L N 5.006 126.160 121.223 -0.115 0.000 2.433 49 L HA 0.386 4.726 4.340 0.000 0.000 0.275 49 L C -1.052 175.671 176.870 -0.245 0.000 1.128 49 L CA 0.275 55.041 54.840 -0.123 0.000 0.875 49 L CB 0.207 42.236 42.059 -0.051 0.000 1.171 49 L HN 0.619 nan 8.230 nan 0.000 0.463 50 I N 5.550 125.950 120.570 -0.284 0.000 2.315 50 I HA 0.247 4.417 4.170 0.000 0.000 0.291 50 I C 0.372 176.461 176.117 -0.046 0.000 1.006 50 I CA -0.495 60.562 61.300 -0.405 0.000 1.265 50 I CB 0.885 38.679 38.000 -0.343 0.000 1.387 50 I HN 0.581 nan 8.210 nan 0.000 0.475 51 K N 3.905 124.410 120.400 0.176 0.000 2.276 51 K HA 0.206 4.526 4.320 0.000 0.000 0.283 51 K C 1.126 177.895 176.600 0.282 0.000 1.044 51 K CA -0.131 56.319 56.287 0.272 0.000 0.944 51 K CB 1.228 33.961 32.500 0.389 0.000 1.012 51 K HN 0.694 nan 8.250 nan 0.000 0.472 52 T N -1.845 112.817 114.554 0.180 0.000 3.037 52 T HA -0.007 4.343 4.350 0.000 0.000 0.251 52 T C 0.253 175.022 174.700 0.116 0.000 1.079 52 T CA -0.041 62.138 62.100 0.131 0.000 1.067 52 T CB -0.016 68.899 68.868 0.077 0.000 0.948 52 T HN 0.640 nan 8.240 nan 0.000 0.496 53 D N 0.771 121.267 120.400 0.159 0.000 2.911 53 D HA -0.107 4.534 4.640 0.000 0.000 0.227 53 D C -0.717 175.641 176.300 0.097 0.000 1.164 53 D CA 0.524 54.605 54.000 0.136 0.000 0.782 53 D CB -1.248 39.612 40.800 0.101 0.000 1.094 53 D HN 0.442 nan 8.370 nan 0.000 0.425 54 I N 0.544 121.176 120.570 0.102 0.000 2.362 54 I HA 0.215 4.385 4.170 0.000 0.000 0.289 54 I C 0.704 176.911 176.117 0.150 0.000 0.994 54 I CA -0.379 60.985 61.300 0.105 0.000 1.158 54 I CB 1.677 39.709 38.000 0.054 0.000 1.315 54 I HN -0.162 nan 8.210 nan 0.000 0.451 55 S N 7.845 123.634 115.700 0.148 0.000 2.554 55 S HA 0.755 5.225 4.470 0.000 0.000 0.278 55 S C -0.204 174.512 174.600 0.193 0.000 1.242 55 S CA -0.623 57.662 58.200 0.141 0.000 1.051 55 S CB 0.734 63.977 63.200 0.073 0.000 0.986 55 S HN 0.582 nan 8.310 nan 0.000 0.502 56 M N 2.574 122.281 119.600 0.180 0.000 2.591 56 M HA 0.724 5.204 4.480 0.000 0.000 0.306 56 M C -0.837 175.489 176.300 0.044 0.000 1.190 56 M CA -0.794 54.610 55.300 0.174 0.000 0.889 56 M CB 2.186 34.983 32.600 0.328 0.000 1.728 56 M HN 0.466 nan 8.290 nan 0.000 0.458 57 S N 2.411 118.094 115.700 -0.029 0.000 2.552 57 S HA 0.603 5.074 4.470 0.000 0.000 0.314 57 S C -0.564 174.006 174.600 -0.050 0.000 1.099 57 S CA -0.786 57.382 58.200 -0.053 0.000 1.070 57 S CB 1.449 64.595 63.200 -0.091 0.000 0.998 57 S HN 0.861 nan 8.310 nan 0.000 0.474 58 M N 4.227 123.838 119.600 0.019 0.000 2.246 58 M HA 0.354 4.835 4.480 0.000 0.000 0.350 58 M C -2.476 173.783 176.300 -0.069 0.000 1.406 58 M CA -1.442 53.887 55.300 0.048 0.000 1.089 58 M CB -0.298 32.379 32.600 0.128 0.000 1.782 58 M HN 0.464 nan 8.290 nan 0.000 0.457 59 P HA 0.052 nan 4.420 nan 0.000 0.267 59 P C -1.078 176.163 177.300 -0.098 0.000 1.200 59 P CA 0.002 62.993 63.100 -0.182 0.000 0.772 59 P CB 0.261 31.778 31.700 -0.306 0.000 0.855 60 K N 2.121 122.452 120.400 -0.114 0.000 2.484 60 K HA 0.029 4.349 4.320 0.000 0.000 0.280 60 K C -0.087 176.489 176.600 -0.040 0.000 1.013 60 K CA 0.302 56.451 56.287 -0.231 0.000 1.029 60 K CB -0.426 31.896 32.500 -0.295 0.000 0.902 60 K HN 0.409 nan 8.250 nan 0.000 0.481 61 F N -1.085 118.931 119.950 0.111 0.000 3.057 61 F HA -0.296 4.231 4.527 0.000 0.000 0.287 61 F C 0.132 176.040 175.800 0.180 0.000 0.834 61 F CA 0.001 58.118 58.000 0.196 0.000 1.147 61 F CB -2.297 36.823 39.000 0.201 0.000 1.245 61 F HN 0.420 nan 8.300 nan 0.000 0.509 62 C N -0.626 118.823 119.300 0.248 0.000 2.719 62 C HA 0.889 5.349 4.460 0.000 0.000 0.327 62 C C 0.105 175.279 174.990 0.307 0.000 1.238 62 C CA -0.983 58.173 59.018 0.231 0.000 1.727 62 C CB 1.732 29.554 27.740 0.136 0.000 2.256 62 C HN 0.394 nan 8.230 nan 0.000 0.489 63 Y N -0.629 119.780 120.300 0.181 0.000 2.609 63 Y HA 0.835 5.385 4.550 0.000 0.000 0.342 63 Y C -0.168 175.841 175.900 0.182 0.000 1.058 63 Y CA -0.897 57.299 58.100 0.160 0.000 1.055 63 Y CB 0.912 39.423 38.460 0.085 0.000 1.292 63 Y HN 0.811 nan 8.280 nan 0.000 0.476 64 G N 1.732 110.610 108.800 0.130 0.000 2.432 64 G HA2 0.665 4.625 3.960 0.000 0.000 0.331 64 G HA3 0.665 4.625 3.960 0.000 0.000 0.331 64 G C -1.397 173.489 174.900 -0.023 0.000 1.170 64 G CA -1.282 43.745 45.100 -0.121 0.000 0.943 64 G HN 0.548 nan 8.290 nan 0.000 0.483 65 R N 1.443 121.870 120.500 -0.122 0.000 2.502 65 R HA 0.245 4.585 4.340 0.000 0.000 0.300 65 R C -0.532 175.719 176.300 -0.082 0.000 0.984 65 R CA -0.855 55.224 56.100 -0.035 0.000 0.882 65 R CB 1.840 32.147 30.300 0.013 0.000 1.180 65 R HN 0.369 nan 8.270 nan 0.000 0.444 66 I N 2.820 123.351 120.570 -0.065 0.000 2.587 66 I HA 0.121 4.291 4.170 0.000 0.000 0.284 66 I C 0.764 176.844 176.117 -0.061 0.000 1.134 66 I CA 0.143 61.400 61.300 -0.072 0.000 1.410 66 I CB 0.219 38.178 38.000 -0.069 0.000 1.392 66 I HN 0.490 nan 8.210 nan 0.000 0.545 67 A N 9.883 132.663 122.820 -0.067 0.000 2.355 67 A HA 0.852 5.172 4.320 0.000 0.000 0.324 67 A C -2.504 175.041 177.584 -0.065 0.000 1.117 67 A CA -1.482 50.519 52.037 -0.059 0.000 0.785 67 A CB 1.451 20.417 19.000 -0.056 0.000 1.254 67 A HN 0.499 nan 8.150 nan 0.000 0.453 68 P HA 0.207 nan 4.420 nan 0.000 0.275 68 P C -0.731 176.530 177.300 -0.064 0.000 1.227 68 P CA -0.200 62.860 63.100 -0.067 0.000 0.781 68 P CB 0.596 32.258 31.700 -0.064 0.000 0.906 69 R N 1.626 122.085 120.500 -0.068 0.000 2.401 69 R HA 0.122 4.462 4.340 0.000 0.000 0.299 69 R C 1.564 177.833 176.300 -0.051 0.000 1.064 69 R CA -0.021 56.044 56.100 -0.058 0.000 1.000 69 R CB 0.071 30.339 30.300 -0.054 0.000 0.973 69 R HN 0.503 nan 8.270 nan 0.000 0.438 70 S N 2.332 118.007 115.700 -0.041 0.000 2.370 70 S HA -0.160 4.310 4.470 0.000 0.000 0.226 70 S C 1.977 176.558 174.600 -0.031 0.000 1.033 70 S CA 1.620 59.799 58.200 -0.036 0.000 1.011 70 S CB -0.140 63.044 63.200 -0.028 0.000 0.852 70 S HN 0.933 nan 8.310 nan 0.000 0.457 71 G N 1.532 110.319 108.800 -0.022 0.000 2.440 71 G HA2 -0.164 3.797 3.960 0.000 0.000 0.218 71 G HA3 -0.164 3.797 3.960 0.000 0.000 0.218 71 G C 1.300 176.190 174.900 -0.015 0.000 1.154 71 G CA 0.720 45.815 45.100 -0.008 0.000 0.767 71 G HN 0.456 nan 8.290 nan 0.000 0.552 72 L N 0.503 121.703 121.223 -0.037 0.000 2.131 72 L HA -0.007 4.333 4.340 0.000 0.000 0.206 72 L C 3.144 179.936 176.870 -0.130 0.000 1.087 72 L CA 0.896 55.679 54.840 -0.095 0.000 0.767 72 L CB -0.369 41.614 42.059 -0.127 0.000 0.917 72 L HN 0.167 nan 8.230 nan 0.000 0.441 73 S N 0.415 116.058 115.700 -0.095 0.000 2.382 73 S HA -0.123 4.347 4.470 0.000 0.000 0.228 73 S C 1.952 176.509 174.600 -0.071 0.000 1.027 73 S CA 1.203 59.350 58.200 -0.088 0.000 0.991 73 S CB -0.257 62.903 63.200 -0.067 0.000 0.823 73 S HN 0.296 nan 8.310 nan 0.000 0.469 74 L N 0.604 121.796 121.223 -0.052 0.000 2.275 74 L HA -0.006 4.334 4.340 0.000 0.000 0.215 74 L C 1.893 178.743 176.870 -0.035 0.000 1.119 74 L CA 1.031 55.849 54.840 -0.036 0.000 0.790 74 L CB -0.255 41.791 42.059 -0.021 0.000 0.919 74 L HN 0.177 nan 8.230 nan 0.000 0.443 75 K N -0.384 119.987 120.400 -0.049 0.000 2.404 75 K HA 0.216 4.536 4.320 0.000 0.000 0.194 75 K C 1.086 177.638 176.600 -0.080 0.000 1.023 75 K CA 0.550 56.812 56.287 -0.042 0.000 1.094 75 K CB 0.581 33.071 32.500 -0.016 0.000 0.841 75 K HN 0.288 nan 8.250 nan 0.000 0.523 76 G N 1.321 110.060 108.800 -0.102 0.000 2.144 76 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 76 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 76 G C -0.137 174.663 174.900 -0.167 0.000 0.988 76 G CA -0.557 44.478 45.100 -0.107 0.000 0.659 76 G HN 0.101 nan 8.290 nan 0.000 0.522 77 I N 1.955 122.380 120.570 -0.242 0.000 2.315 77 I HA 0.462 4.632 4.170 0.000 0.000 0.291 77 I C -0.349 175.645 176.117 -0.205 0.000 1.006 77 I CA -0.764 60.345 61.300 -0.320 0.000 1.265 77 I CB 1.005 38.648 38.000 -0.595 0.000 1.387 77 I HN -0.006 nan 8.210 nan 0.000 0.475 78 D N 5.746 126.050 120.400 -0.160 0.000 2.414 78 D HA 0.511 5.151 4.640 0.000 0.000 0.241 78 D C -0.159 176.079 176.300 -0.103 0.000 1.008 78 D CA -0.393 53.540 54.000 -0.113 0.000 1.001 78 D CB 2.719 43.467 40.800 -0.086 0.000 1.277 78 D HN 0.107 nan 8.370 nan 0.000 0.538 79 I N 0.899 121.420 120.570 -0.082 0.000 2.377 79 I HA 0.353 4.523 4.170 0.000 0.000 0.293 79 I C 0.818 176.898 176.117 -0.061 0.000 0.987 79 I CA -0.402 60.854 61.300 -0.073 0.000 1.185 79 I CB 0.967 38.927 38.000 -0.067 0.000 1.341 79 I HN 0.247 nan 8.210 nan 0.000 0.455 80 G N 3.099 111.864 108.800 -0.060 0.000 2.389 80 G HA2 0.560 4.520 3.960 0.000 0.000 0.328 80 G HA3 0.560 4.520 3.960 0.000 0.000 0.328 80 G C 0.429 175.300 174.900 -0.049 0.000 1.133 80 G CA 0.165 45.235 45.100 -0.050 0.000 0.891 80 G HN 0.965 nan 8.290 nan 0.000 0.485 81 G N 0.774 109.548 108.800 -0.042 0.000 2.611 81 G HA2 0.232 4.192 3.960 0.000 0.000 0.301 81 G HA3 0.232 4.192 3.960 0.000 0.000 0.301 81 G C 1.376 176.250 174.900 -0.043 0.000 1.233 81 G CA 1.702 46.776 45.100 -0.043 0.000 0.993 81 G HN 2.650 nan 8.290 nan 0.000 0.553 82 G N -3.138 105.630 108.800 -0.054 0.000 2.175 82 G HA2 0.069 4.029 3.960 0.000 0.000 0.244 82 G HA3 0.069 4.029 3.960 0.000 0.000 0.244 82 G C 0.408 175.286 174.900 -0.036 0.000 0.982 82 G CA 0.816 45.883 45.100 -0.055 0.000 0.641 82 G HN 1.871 nan 8.290 nan 0.000 0.527 83 V N 2.005 121.903 119.914 -0.026 0.000 2.405 83 V HA 0.431 4.551 4.120 0.000 0.000 0.264 83 V C 0.770 176.852 176.094 -0.019 0.000 1.048 83 V CA 0.137 62.446 62.300 0.014 0.000 0.966 83 V CB 0.955 32.773 31.823 -0.008 0.000 1.015 83 V HN 0.319 nan 8.190 nan 0.000 0.477 84 I N 6.535 127.123 120.570 0.030 0.000 2.337 84 I HA 0.423 4.593 4.170 0.000 0.000 0.285 84 I C -0.105 176.089 176.117 0.129 0.000 1.041 84 I CA -0.231 61.053 61.300 -0.026 0.000 1.199 84 I CB 0.882 38.843 38.000 -0.064 0.000 1.370 84 I HN 0.734 nan 8.210 nan 0.000 0.470 85 D N 4.036 124.494 120.400 0.096 0.000 2.989 85 D HA 0.234 4.874 4.640 0.000 0.000 0.284 85 D C -0.109 176.282 176.300 0.151 0.000 1.212 85 D CA -0.667 53.422 54.000 0.148 0.000 1.055 85 D CB 0.464 41.297 40.800 0.054 0.000 1.351 85 D HN 0.389 nan 8.370 nan 0.000 0.611 86 E N -0.301 119.973 120.200 0.122 0.000 2.360 86 E HA -0.191 4.159 4.350 0.000 0.000 0.238 86 E C -0.922 175.756 176.600 0.131 0.000 1.186 86 E CA 0.772 57.240 56.400 0.114 0.000 0.719 86 E CB -1.467 28.291 29.700 0.097 0.000 1.236 86 E HN 0.484 nan 8.360 nan 0.000 0.386 87 D N -2.076 118.403 120.400 0.131 0.000 2.772 87 D HA -0.258 4.383 4.640 0.000 0.000 0.233 87 D C -0.248 176.120 176.300 0.113 0.000 1.143 87 D CA 1.120 55.176 54.000 0.094 0.000 0.700 87 D CB -1.683 39.138 40.800 0.035 0.000 1.076 87 D HN 0.532 nan 8.370 nan 0.000 0.430 88 Y N 1.290 121.623 120.300 0.055 0.000 2.721 88 Y HA 0.054 4.604 4.550 0.000 0.000 0.329 88 Y C 0.611 176.540 175.900 0.047 0.000 1.211 88 Y CA 0.447 58.579 58.100 0.054 0.000 1.512 88 Y CB 0.444 38.947 38.460 0.071 0.000 1.249 88 Y HN -0.100 nan 8.280 nan 0.000 0.549 89 R N 4.702 124.832 120.500 -0.617 0.000 2.480 89 R HA 0.698 5.038 4.340 0.000 0.000 0.306 89 R C -0.242 175.541 176.300 -0.861 0.000 0.958 89 R CA -0.232 55.547 56.100 -0.535 0.000 0.861 89 R CB 1.307 31.455 30.300 -0.255 0.000 1.171 89 R HN 1.000 nan 8.270 nan 0.000 0.445 90 G N 1.935 110.372 108.800 -0.605 0.000 2.369 90 G HA2 -0.090 3.870 3.960 0.000 0.000 0.293 90 G HA3 -0.090 3.870 3.960 0.000 0.000 0.293 90 G C -1.493 173.439 174.900 0.054 0.000 1.301 90 G CA -1.052 43.857 45.100 -0.318 0.000 0.913 90 G HN 0.395 nan 8.290 nan 0.000 0.540 91 N N -0.023 118.778 118.700 0.169 0.000 2.513 91 N HA 0.351 5.091 4.740 0.000 0.000 0.268 91 N C 0.208 175.884 175.510 0.278 0.000 1.180 91 N CA -0.011 53.164 53.050 0.207 0.000 0.948 91 N CB 1.149 39.731 38.487 0.158 0.000 1.083 91 N HN 0.474 nan 8.380 nan 0.000 0.455 92 I N 0.880 121.578 120.570 0.214 0.000 2.396 92 I HA 0.244 4.414 4.170 0.000 0.000 0.289 92 I C 1.202 177.372 176.117 0.090 0.000 1.056 92 I CA -0.167 61.222 61.300 0.148 0.000 1.365 92 I CB 0.775 38.843 38.000 0.113 0.000 1.407 92 I HN 0.377 nan 8.210 nan 0.000 0.509 93 G N 5.293 114.118 108.800 0.042 0.000 2.448 93 G HA2 0.646 4.606 3.960 0.000 0.000 0.324 93 G HA3 0.646 4.606 3.960 0.000 0.000 0.324 93 G C -1.196 173.686 174.900 -0.030 0.000 1.203 93 G CA -0.402 44.707 45.100 0.015 0.000 0.954 93 G HN 0.336 nan 8.290 nan 0.000 0.480 94 V N 2.729 122.615 119.914 -0.047 0.000 2.444 94 V HA 0.322 4.442 4.120 0.000 0.000 0.294 94 V C -0.032 176.010 176.094 -0.088 0.000 1.022 94 V CA -0.582 61.678 62.300 -0.068 0.000 0.850 94 V CB 1.502 33.284 31.823 -0.068 0.000 0.992 94 V HN 0.655 nan 8.190 nan 0.000 0.426 95 I N 6.108 126.631 120.570 -0.079 0.000 2.347 95 I HA 0.229 4.400 4.170 0.000 0.000 0.294 95 I C -0.162 175.905 176.117 -0.084 0.000 1.090 95 I CA 0.191 61.443 61.300 -0.080 0.000 1.314 95 I CB 0.330 38.292 38.000 -0.064 0.000 1.423 95 I HN 0.353 nan 8.210 nan 0.000 0.503 96 L N 7.799 128.966 121.223 -0.094 0.000 2.275 96 L HA 0.498 4.838 4.340 0.000 0.000 0.288 96 L C -0.221 176.598 176.870 -0.085 0.000 1.046 96 L CA -0.495 54.289 54.840 -0.094 0.000 0.805 96 L CB 1.189 43.202 42.059 -0.077 0.000 1.193 96 L HN 0.497 nan 8.230 nan 0.000 0.426 97 I N 3.206 123.717 120.570 -0.099 0.000 2.330 97 I HA 0.198 4.368 4.170 0.000 0.000 0.289 97 I C 0.012 176.062 176.117 -0.110 0.000 1.001 97 I CA -0.478 60.772 61.300 -0.082 0.000 1.193 97 I CB 1.406 39.364 38.000 -0.070 0.000 1.345 97 I HN 0.479 nan 8.210 nan 0.000 0.461 98 N N 5.927 124.580 118.700 -0.077 0.000 2.482 98 N HA 0.129 4.869 4.740 0.000 0.000 0.242 98 N C -0.071 175.405 175.510 -0.057 0.000 1.100 98 N CA 0.046 53.046 53.050 -0.082 0.000 0.946 98 N CB 0.203 38.690 38.487 0.001 0.000 1.227 98 N HN 0.418 nan 8.380 nan 0.000 0.508 99 N N 1.376 120.030 118.700 -0.078 0.000 2.279 99 N HA 0.141 4.882 4.740 0.000 0.000 0.226 99 N C 0.506 175.989 175.510 -0.045 0.000 1.126 99 N CA -0.112 52.906 53.050 -0.052 0.000 0.846 99 N CB 0.686 39.140 38.487 -0.054 0.000 1.050 99 N HN 0.503 nan 8.380 nan 0.000 0.502 100 G N 0.040 108.814 108.800 -0.044 0.000 2.537 100 G HA2 0.220 4.181 3.960 0.000 0.000 0.297 100 G HA3 0.220 4.181 3.960 0.000 0.000 0.297 100 G C 0.668 175.571 174.900 0.005 0.000 1.310 100 G CA -0.311 44.778 45.100 -0.019 0.000 1.027 100 G HN 0.034 nan 8.290 nan 0.000 0.505 101 K N -1.492 118.918 120.400 0.017 0.000 2.354 101 K HA 0.195 4.515 4.320 0.000 0.000 0.194 101 K C -0.073 176.546 176.600 0.032 0.000 1.038 101 K CA -0.002 56.297 56.287 0.020 0.000 1.052 101 K CB 0.375 32.884 32.500 0.014 0.000 0.861 101 K HN 0.336 nan 8.250 nan 0.000 0.535 102 C N 0.563 119.892 119.300 0.050 0.000 2.595 102 C HA 0.328 4.788 4.460 0.000 0.000 0.338 102 C C 0.561 175.606 174.990 0.091 0.000 1.219 102 C CA -1.014 58.041 59.018 0.061 0.000 1.811 102 C CB 1.611 29.389 27.740 0.063 0.000 2.313 102 C HN 0.225 nan 8.230 nan 0.000 0.499 103 T N 2.070 116.672 114.554 0.081 0.000 2.905 103 T HA 0.097 4.447 4.350 0.000 0.000 0.299 103 T C -0.627 174.166 174.700 0.155 0.000 1.024 103 T CA 0.832 62.991 62.100 0.099 0.000 1.151 103 T CB -0.253 68.650 68.868 0.058 0.000 0.987 103 T HN 0.447 nan 8.240 nan 0.000 0.535 104 F N 4.591 124.554 119.950 0.022 0.000 2.415 104 F HA 0.397 4.924 4.527 0.000 0.000 0.348 104 F C 0.149 175.974 175.800 0.042 0.000 1.119 104 F CA -1.204 56.811 58.000 0.025 0.000 1.069 104 F CB 0.797 39.806 39.000 0.016 0.000 1.124 104 F HN 0.386 nan 8.300 nan 0.000 0.472 105 N N 4.983 123.304 118.700 -0.631 0.000 2.438 105 N HA 0.386 5.126 4.740 0.000 0.000 0.282 105 N C -1.300 173.861 175.510 -0.582 0.000 1.037 105 N CA -0.316 52.479 53.050 -0.424 0.000 0.942 105 N CB 2.262 40.590 38.487 -0.264 0.000 1.136 105 N HN 0.304 nan 8.380 nan 0.000 0.481 106 V N 3.067 122.878 119.914 -0.172 0.000 2.378 106 V HA 0.324 4.444 4.120 0.000 0.000 0.288 106 V C -0.060 176.070 176.094 0.059 0.000 1.016 106 V CA -0.926 61.370 62.300 -0.007 0.000 0.840 106 V CB 1.194 33.151 31.823 0.223 0.000 0.994 106 V HN 0.531 nan 8.190 nan 0.000 0.431 107 N N 1.955 120.667 118.700 0.021 0.000 2.466 107 N HA 0.380 5.120 4.740 0.000 0.000 0.294 107 N C 0.054 175.602 175.510 0.062 0.000 1.129 107 N CA -0.442 52.623 53.050 0.026 0.000 0.931 107 N CB 1.641 40.122 38.487 -0.010 0.000 1.193 107 N HN 0.560 nan 8.380 nan 0.000 0.500 108 T N 0.520 115.094 114.554 0.033 0.000 2.871 108 T HA 0.283 4.633 4.350 0.000 0.000 0.296 108 T C 1.328 176.038 174.700 0.017 0.000 0.998 108 T CA 1.061 63.169 62.100 0.013 0.000 1.162 108 T CB 0.167 69.005 68.868 -0.051 0.000 0.947 108 T HN 0.756 nan 8.240 nan 0.000 0.536 109 G N 3.247 112.074 108.800 0.044 0.000 2.213 109 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 109 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 109 G C -0.161 174.843 174.900 0.173 0.000 0.991 109 G CA -0.361 44.765 45.100 0.044 0.000 0.629 109 G HN 0.680 nan 8.290 nan 0.000 0.517 110 D N 0.622 121.124 120.400 0.169 0.000 2.425 110 D HA 0.377 5.018 4.640 0.000 0.000 0.247 110 D C 0.909 177.342 176.300 0.221 0.000 1.147 110 D CA -0.117 53.991 54.000 0.181 0.000 0.879 110 D CB 0.687 41.556 40.800 0.116 0.000 1.179 110 D HN 0.448 nan 8.370 nan 0.000 0.456 111 R N 2.569 123.167 120.500 0.163 0.000 2.401 111 R HA 0.168 4.508 4.340 0.000 0.000 0.299 111 R C 1.037 177.294 176.300 -0.072 0.000 1.064 111 R CA 0.030 56.049 56.100 -0.135 0.000 1.000 111 R CB 0.173 30.374 30.300 -0.165 0.000 0.973 111 R HN 0.605 nan 8.270 nan 0.000 0.438 112 I N 0.545 121.039 120.570 -0.126 0.000 4.456 112 I HA 0.508 4.678 4.170 0.000 0.000 0.329 112 I C 0.168 176.236 176.117 -0.082 0.000 1.313 112 I CA -0.230 61.044 61.300 -0.044 0.000 1.205 112 I CB 0.781 38.777 38.000 -0.007 0.000 1.179 112 I HN 0.548 nan 8.210 nan 0.000 0.419 113 A N 0.745 123.485 122.820 -0.134 0.000 2.456 113 A HA 0.587 4.907 4.320 0.000 0.000 0.294 113 A C -1.782 175.715 177.584 -0.144 0.000 1.057 113 A CA -0.501 51.465 52.037 -0.119 0.000 0.623 113 A CB 0.964 19.906 19.000 -0.098 0.000 1.338 113 A HN 0.251 nan 8.150 nan 0.000 0.464 114 Q N -0.295 119.440 119.800 -0.109 0.000 2.375 114 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 114 Q C -1.985 173.968 176.000 -0.079 0.000 1.074 114 Q CA -0.832 54.915 55.803 -0.093 0.000 0.808 114 Q CB 1.993 30.683 28.738 -0.080 0.000 1.327 114 Q HN 0.952 nan 8.270 nan 0.000 0.441 115 L N 5.178 126.370 121.223 -0.053 0.000 2.265 115 L HA 0.522 4.862 4.340 0.000 0.000 0.289 115 L C -1.464 175.339 176.870 -0.112 0.000 1.033 115 L CA 0.039 54.818 54.840 -0.102 0.000 0.814 115 L CB 0.884 42.877 42.059 -0.110 0.000 1.203 115 L HN 0.596 nan 8.230 nan 0.000 0.423 116 I N 5.874 126.338 120.570 -0.177 0.000 2.339 116 I HA 0.262 4.432 4.170 0.000 0.000 0.290 116 I C -0.854 175.122 176.117 -0.235 0.000 0.994 116 I CA -0.658 60.563 61.300 -0.131 0.000 1.191 116 I CB 0.866 38.816 38.000 -0.083 0.000 1.343 116 I HN 0.483 nan 8.210 nan 0.000 0.458 117 Y N 4.949 125.260 120.300 0.017 0.000 2.299 117 Y HA 0.437 4.987 4.550 0.000 0.000 0.326 117 Y C 0.077 175.881 175.900 -0.160 0.000 1.164 117 Y CA -0.280 57.778 58.100 -0.070 0.000 1.234 117 Y CB 1.073 39.554 38.460 0.036 0.000 1.219 117 Y HN 0.485 nan 8.280 nan 0.000 0.497 118 Q N 1.586 121.285 119.800 -0.167 0.000 2.389 118 Q HA 0.447 4.787 4.340 0.000 0.000 0.277 118 Q C -1.095 174.853 176.000 -0.087 0.000 1.082 118 Q CA -1.200 54.492 55.803 -0.185 0.000 0.810 118 Q CB 2.271 30.801 28.738 -0.348 0.000 1.374 118 Q HN 0.623 nan 8.270 nan 0.000 0.422 119 R N 1.156 121.692 120.500 0.060 0.000 2.438 119 R HA 0.438 4.779 4.340 0.000 0.000 0.287 119 R C -0.566 175.860 176.300 0.210 0.000 1.077 119 R CA -0.477 55.715 56.100 0.153 0.000 1.034 119 R CB 0.241 30.631 30.300 0.151 0.000 0.993 119 R HN 0.500 nan 8.270 nan 0.000 0.459 120 I N 3.084 123.787 120.570 0.222 0.000 2.598 120 I HA -0.043 4.127 4.170 0.000 0.000 0.284 120 I C -0.073 175.944 176.117 -0.167 0.000 1.140 120 I CA -0.154 61.161 61.300 0.025 0.000 1.420 120 I CB 0.069 37.940 38.000 -0.215 0.000 1.387 120 I HN 0.557 nan 8.210 nan 0.000 0.553 121 Y N 7.697 127.865 120.300 -0.220 0.000 2.365 121 Y HA 0.272 4.822 4.550 0.000 0.000 0.340 121 Y C -0.946 174.778 175.900 -0.294 0.000 1.016 121 Y CA -0.394 57.605 58.100 -0.169 0.000 1.196 121 Y CB 0.377 38.807 38.460 -0.051 0.000 1.167 121 Y HN 0.333 nan 8.280 nan 0.000 0.509 122 Y N 7.524 127.543 120.300 -0.469 0.000 2.491 122 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 122 Y C -1.729 173.871 175.900 -0.500 0.000 0.969 122 Y CA -2.241 55.664 58.100 -0.325 0.000 1.241 122 Y CB 0.007 38.352 38.460 -0.191 0.000 1.105 122 Y HN 0.641 nan 8.280 nan 0.000 0.503 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 123 P CB 0.000 31.826 31.700 0.211 0.000 0.726