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 1oms_1_B DATA FIRST_RESID 2 DATA SEQUENCE QVSVETTQGL GRRVTITIAA DSIETAVKSE LVNVAKKVRI DGFRKGKVPX DATA SEQUENCE NIVAQRYGAS VRQDVLGDLX SRNFIDAIIK EKINPAGAPT YVPGEYKLGE DATA SEQUENCE DFTYSVEFEV YPEVE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.993 176.000 -0.011 0.000 1.003 2 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 3 V N 1.150 121.057 119.914 -0.011 0.000 2.540 3 V HA 0.900 5.020 4.120 -0.000 0.000 0.302 3 V C -0.742 175.339 176.094 -0.021 0.000 1.035 3 V CA -0.661 61.627 62.300 -0.020 0.000 0.873 3 V CB 2.027 33.846 31.823 -0.006 0.000 0.992 3 V HN 0.651 nan 8.190 nan 0.000 0.428 4 S N 3.929 119.610 115.700 -0.032 0.000 2.605 4 S HA 0.764 5.234 4.470 -0.000 0.000 0.308 4 S C -1.038 173.550 174.600 -0.021 0.000 1.113 4 S CA -0.417 57.766 58.200 -0.028 0.000 1.049 4 S CB 1.514 64.690 63.200 -0.040 0.000 1.001 4 S HN 0.484 nan 8.310 nan 0.000 0.480 5 V N 5.466 125.374 119.914 -0.010 0.000 2.513 5 V HA 0.722 4.842 4.120 -0.000 0.000 0.299 5 V C -0.186 175.895 176.094 -0.023 0.000 1.035 5 V CA -0.502 61.797 62.300 -0.001 0.000 0.889 5 V CB 1.465 33.303 31.823 0.026 0.000 0.988 5 V HN 0.951 nan 8.190 nan 0.000 0.440 6 E N 2.140 122.312 120.200 -0.047 0.000 2.412 6 E HA 0.467 4.817 4.350 -0.000 0.000 0.279 6 E C -1.399 175.149 176.600 -0.087 0.000 0.984 6 E CA -0.782 55.584 56.400 -0.057 0.000 0.788 6 E CB 2.107 31.774 29.700 -0.055 0.000 1.277 6 E HN 0.417 nan 8.360 nan 0.000 0.455 7 T N 1.787 116.297 114.554 -0.073 0.000 2.897 7 T HA 0.226 4.575 4.350 -0.000 0.000 0.294 7 T C 0.853 175.500 174.700 -0.089 0.000 1.004 7 T CA 0.380 62.428 62.100 -0.086 0.000 1.106 7 T CB 1.320 70.153 68.868 -0.057 0.000 0.949 7 T HN 0.649 nan 8.240 nan 0.000 0.520 8 T N 0.856 115.347 114.554 -0.106 0.000 3.246 8 T HA 0.209 4.559 4.350 -0.000 0.000 0.231 8 T C 0.345 175.004 174.700 -0.068 0.000 0.986 8 T CA -0.138 61.907 62.100 -0.091 0.000 1.340 8 T CB -0.059 68.742 68.868 -0.111 0.000 1.063 8 T HN 0.728 nan 8.240 nan 0.000 0.427 9 Q N 0.095 119.854 119.800 -0.068 0.000 2.353 9 Q HA 0.525 4.865 4.340 -0.000 0.000 0.275 9 Q C 0.354 176.326 176.000 -0.046 0.000 1.029 9 Q CA -0.702 55.072 55.803 -0.049 0.000 0.848 9 Q CB 1.422 30.137 28.738 -0.039 0.000 1.390 9 Q HN 0.756 nan 8.270 nan 0.000 0.401 10 G N 1.585 110.366 108.800 -0.032 0.000 2.611 10 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.301 10 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.301 10 G C 0.316 175.200 174.900 -0.028 0.000 1.233 10 G CA 0.368 45.454 45.100 -0.023 0.000 0.993 10 G HN 0.734 nan 8.290 nan 0.000 0.553 11 L N 2.721 123.930 121.223 -0.024 0.000 2.612 11 L HA 0.378 4.718 4.340 -0.000 0.000 0.230 11 L C 1.885 178.716 176.870 -0.066 0.000 1.140 11 L CA 0.271 55.097 54.840 -0.023 0.000 0.896 11 L CB -0.587 41.474 42.059 0.003 0.000 1.065 11 L HN 0.657 nan 8.230 nan 0.000 0.447 12 G N 0.567 109.311 108.800 -0.093 0.000 2.390 12 G HA2 0.468 4.428 3.960 -0.000 0.000 0.270 12 G HA3 0.468 4.428 3.960 -0.000 0.000 0.270 12 G C -0.188 174.572 174.900 -0.234 0.000 1.211 12 G CA -0.362 44.641 45.100 -0.162 0.000 0.842 12 G HN 0.023 nan 8.290 nan 0.000 0.519 13 R N 0.742 120.981 120.500 -0.436 0.000 2.837 13 R HA 0.576 4.916 4.340 -0.000 0.000 0.271 13 R C -0.712 175.232 176.300 -0.593 0.000 0.993 13 R CA -1.020 54.775 56.100 -0.509 0.000 0.931 13 R CB 2.617 32.535 30.300 -0.636 0.000 1.206 13 R HN 0.692 nan 8.270 nan 0.000 0.474 14 R N 0.940 121.225 120.500 -0.359 0.000 2.538 14 R HA 0.450 4.790 4.340 -0.000 0.000 0.292 14 R C -1.502 174.729 176.300 -0.115 0.000 1.008 14 R CA -0.514 55.437 56.100 -0.248 0.000 0.896 14 R CB 1.773 31.973 30.300 -0.166 0.000 1.187 14 R HN 0.345 nan 8.270 nan 0.000 0.440 15 V N 3.628 123.535 119.914 -0.012 0.000 2.384 15 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 15 V C -0.250 175.814 176.094 -0.050 0.000 1.020 15 V CA -0.486 61.854 62.300 0.065 0.000 0.850 15 V CB 1.854 33.861 31.823 0.306 0.000 0.987 15 V HN 0.790 nan 8.190 nan 0.000 0.436 16 T N 6.836 121.332 114.554 -0.097 0.000 2.771 16 T HA 0.708 5.058 4.350 -0.000 0.000 0.281 16 T C -0.343 174.223 174.700 -0.224 0.000 0.982 16 T CA -0.091 61.896 62.100 -0.188 0.000 0.978 16 T CB 0.785 69.570 68.868 -0.137 0.000 0.930 16 T HN 0.390 nan 8.240 nan 0.000 0.447 17 I N 2.166 122.476 120.570 -0.434 0.000 2.545 17 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 17 I C 0.011 175.967 176.117 -0.268 0.000 1.040 17 I CA -0.738 60.347 61.300 -0.358 0.000 1.068 17 I CB 2.449 40.197 38.000 -0.421 0.000 1.251 17 I HN 0.443 nan 8.210 nan 0.000 0.424 18 T N 6.368 120.890 114.554 -0.054 0.000 2.786 18 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 18 T C -0.259 174.528 174.700 0.146 0.000 0.992 18 T CA -0.310 61.814 62.100 0.040 0.000 0.954 18 T CB 0.844 69.722 68.868 0.016 0.000 0.934 18 T HN 0.243 nan 8.240 nan 0.000 0.440 19 I N 2.846 123.570 120.570 0.257 0.000 2.336 19 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 19 I C 0.881 177.126 176.117 0.214 0.000 0.991 19 I CA -1.022 60.438 61.300 0.265 0.000 1.227 19 I CB 1.272 39.487 38.000 0.359 0.000 1.366 19 I HN 0.637 nan 8.210 nan 0.000 0.466 20 A N 4.674 127.584 122.820 0.151 0.000 2.540 20 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 20 A C 1.425 179.087 177.584 0.131 0.000 1.061 20 A CA 0.467 52.576 52.037 0.119 0.000 0.758 20 A CB 0.375 19.427 19.000 0.086 0.000 0.991 20 A HN 0.990 nan 8.150 nan 0.000 0.502 21 A N 2.099 124.990 122.820 0.118 0.000 1.892 21 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 21 A C 1.573 179.213 177.584 0.094 0.000 1.188 21 A CA 2.208 54.315 52.037 0.117 0.000 0.631 21 A CB -0.682 18.367 19.000 0.082 0.000 0.822 21 A HN 0.944 nan 8.150 nan 0.000 0.447 22 D N -0.932 119.510 120.400 0.070 0.000 2.317 22 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 22 D C 1.654 177.986 176.300 0.053 0.000 0.966 22 D CA 1.169 55.202 54.000 0.055 0.000 0.876 22 D CB -0.643 40.182 40.800 0.041 0.000 0.927 22 D HN 0.284 nan 8.370 nan 0.000 0.519 23 S N -0.140 115.599 115.700 0.064 0.000 2.402 23 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 23 S C 1.938 176.569 174.600 0.051 0.000 1.021 23 S CA 0.353 58.588 58.200 0.058 0.000 0.974 23 S CB -0.155 63.089 63.200 0.073 0.000 0.800 23 S HN 0.310 nan 8.310 nan 0.000 0.484 24 I N 1.215 121.825 120.570 0.067 0.000 2.233 24 I HA -0.091 4.079 4.170 -0.000 0.000 0.243 24 I C 2.451 178.589 176.117 0.036 0.000 1.093 24 I CA 0.909 62.238 61.300 0.048 0.000 1.380 24 I CB -0.269 37.785 38.000 0.090 0.000 1.067 24 I HN 0.152 nan 8.210 nan 0.000 0.413 25 E N 0.604 120.835 120.200 0.052 0.000 2.077 25 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 25 E C 2.240 178.854 176.600 0.023 0.000 0.989 25 E CA 1.536 57.960 56.400 0.039 0.000 0.800 25 E CB -0.538 29.187 29.700 0.042 0.000 0.746 25 E HN 0.418 nan 8.360 nan 0.000 0.452 26 T N 1.246 115.813 114.554 0.022 0.000 2.746 26 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 26 T C 1.932 176.635 174.700 0.006 0.000 1.039 26 T CA 1.559 63.668 62.100 0.014 0.000 1.142 26 T CB -0.198 68.680 68.868 0.017 0.000 0.866 26 T HN 0.279 nan 8.240 nan 0.000 0.444 27 A N 0.773 123.595 122.820 0.004 0.000 1.930 27 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 27 A C 2.570 180.143 177.584 -0.018 0.000 1.175 27 A CA 1.102 53.134 52.037 -0.009 0.000 0.627 27 A CB -0.905 18.087 19.000 -0.014 0.000 0.815 27 A HN 0.349 nan 8.150 nan 0.000 0.443 28 V N 0.160 120.064 119.914 -0.016 0.000 2.358 28 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 28 V C 2.545 178.633 176.094 -0.010 0.000 1.047 28 V CA 2.359 64.648 62.300 -0.019 0.000 1.035 28 V CB -0.559 31.258 31.823 -0.010 0.000 0.658 28 V HN 0.690 nan 8.190 nan 0.000 0.452 29 K N -0.074 120.325 120.400 -0.003 0.000 2.057 29 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 29 K C 2.328 178.923 176.600 -0.007 0.000 1.049 29 K CA 1.778 58.064 56.287 -0.002 0.000 0.931 29 K CB -0.166 32.335 32.500 0.002 0.000 0.714 29 K HN 0.449 nan 8.250 nan 0.000 0.440 30 S N 0.845 116.539 115.700 -0.009 0.000 2.356 30 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 30 S C 1.800 176.389 174.600 -0.019 0.000 1.032 30 S CA 1.529 59.722 58.200 -0.012 0.000 1.005 30 S CB -0.224 62.970 63.200 -0.011 0.000 0.867 30 S HN 0.451 nan 8.310 nan 0.000 0.449 31 E N 0.415 120.601 120.200 -0.023 0.000 2.150 31 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 31 E C 1.853 178.435 176.600 -0.030 0.000 0.985 31 E CA 0.569 56.950 56.400 -0.031 0.000 0.814 31 E CB -0.053 29.625 29.700 -0.038 0.000 0.752 31 E HN 0.194 nan 8.360 nan 0.000 0.466 32 L N 0.269 121.481 121.223 -0.019 0.000 2.093 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 32 L C 2.253 179.113 176.870 -0.016 0.000 1.085 32 L CA 1.075 55.910 54.840 -0.009 0.000 0.755 32 L CB -0.515 41.545 42.059 0.002 0.000 0.904 32 L HN 0.098 nan 8.230 nan 0.000 0.435 33 V N -0.125 119.778 119.914 -0.018 0.000 2.515 33 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 33 V C 2.150 178.227 176.094 -0.027 0.000 1.058 33 V CA 1.461 63.748 62.300 -0.020 0.000 1.064 33 V CB -0.597 31.215 31.823 -0.017 0.000 0.675 33 V HN 0.505 nan 8.190 nan 0.000 0.461 34 N N -0.162 118.519 118.700 -0.032 0.000 2.354 34 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 34 N C 1.718 177.196 175.510 -0.054 0.000 1.021 34 N CA 0.900 53.927 53.050 -0.039 0.000 0.887 34 N CB 0.031 38.495 38.487 -0.038 0.000 0.974 34 N HN 0.346 nan 8.380 nan 0.000 0.437 35 V N 1.556 121.431 119.914 -0.065 0.000 2.453 35 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 35 V C 2.393 178.434 176.094 -0.089 0.000 1.048 35 V CA 1.556 63.793 62.300 -0.106 0.000 1.049 35 V CB -0.775 30.973 31.823 -0.125 0.000 0.672 35 V HN 0.238 nan 8.190 nan 0.000 0.457 36 A N -0.225 122.567 122.820 -0.048 0.000 1.972 36 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 36 A C 2.260 179.824 177.584 -0.034 0.000 1.169 36 A CA 1.688 53.705 52.037 -0.033 0.000 0.635 36 A CB -0.383 18.600 19.000 -0.028 0.000 0.810 36 A HN 0.537 nan 8.150 nan 0.000 0.446 37 K N -0.205 120.174 120.400 -0.036 0.000 2.147 37 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 37 K C 1.766 178.348 176.600 -0.030 0.000 1.049 37 K CA 1.477 57.747 56.287 -0.028 0.000 0.936 37 K CB -0.094 32.390 32.500 -0.027 0.000 0.722 37 K HN 0.449 nan 8.250 nan 0.000 0.446 38 K N 0.469 120.840 120.400 -0.049 0.000 2.262 38 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 38 K C 0.333 176.904 176.600 -0.048 0.000 1.049 38 K CA 0.220 56.474 56.287 -0.054 0.000 0.979 38 K CB 0.450 32.900 32.500 -0.083 0.000 0.773 38 K HN -0.108 nan 8.250 nan 0.000 0.474 39 V N 2.483 122.369 119.914 -0.047 0.000 2.555 39 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 39 V C 0.099 176.215 176.094 0.036 0.000 1.044 39 V CA -0.401 61.892 62.300 -0.012 0.000 1.026 39 V CB 0.945 32.775 31.823 0.011 0.000 0.981 39 V HN 0.192 nan 8.190 nan 0.000 0.480 40 R N 5.356 125.890 120.500 0.057 0.000 2.472 40 R HA 0.736 5.076 4.340 -0.000 0.000 0.294 40 R C -1.407 174.957 176.300 0.106 0.000 1.243 40 R CA -0.315 55.835 56.100 0.082 0.000 1.023 40 R CB 0.967 31.301 30.300 0.055 0.000 1.157 40 R HN 0.840 nan 8.270 nan 0.000 0.530 41 I N 1.809 122.475 120.570 0.160 0.000 3.181 41 I HA 0.229 4.399 4.170 -0.000 0.000 0.311 41 I C -0.893 175.365 176.117 0.235 0.000 1.287 41 I CA -0.486 60.911 61.300 0.162 0.000 0.958 41 I CB 2.280 40.378 38.000 0.162 0.000 1.294 41 I HN 0.729 nan 8.210 nan 0.000 0.467 42 D N 4.251 124.747 120.400 0.160 0.000 2.708 42 D HA -0.184 4.456 4.640 -0.000 0.000 0.236 42 D C 0.803 177.101 176.300 -0.004 0.000 1.146 42 D CA 1.594 55.680 54.000 0.145 0.000 0.662 42 D CB -1.321 39.634 40.800 0.260 0.000 1.059 42 D HN 1.225 nan 8.370 nan 0.000 0.428 43 G N -1.476 107.280 108.800 -0.073 0.000 2.199 43 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.254 43 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.254 43 G C 0.258 174.959 174.900 -0.332 0.000 0.982 43 G CA 0.287 45.239 45.100 -0.248 0.000 0.632 43 G HN 0.404 nan 8.290 nan 0.000 0.529 44 F N 1.355 121.312 119.950 0.012 0.000 2.371 44 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 44 F C 1.429 177.235 175.800 0.011 0.000 1.107 44 F CA -0.787 57.220 58.000 0.012 0.000 1.137 44 F CB 0.674 39.683 39.000 0.015 0.000 1.214 44 F HN -0.027 nan 8.300 nan 0.000 0.536 45 R N 0.817 121.432 120.500 0.192 0.000 2.774 45 R HA 0.127 4.467 4.340 -0.000 0.000 0.269 45 R C -0.016 176.350 176.300 0.109 0.000 1.068 45 R CA -0.712 55.453 56.100 0.108 0.000 1.180 45 R CB 0.370 30.719 30.300 0.081 0.000 1.077 45 R HN 0.527 nan 8.270 nan 0.000 0.513 46 K N 0.603 121.043 120.400 0.066 0.000 2.484 46 K HA -0.040 4.280 4.320 -0.000 0.000 0.280 46 K C 0.629 177.250 176.600 0.036 0.000 1.013 46 K CA 1.168 57.484 56.287 0.047 0.000 1.029 46 K CB 0.240 32.756 32.500 0.026 0.000 0.902 46 K HN 0.760 nan 8.250 nan 0.000 0.481 47 G N 3.637 112.451 108.800 0.023 0.000 2.179 47 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 47 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 47 G C 0.417 175.316 174.900 -0.002 0.000 0.977 47 G CA 0.313 45.415 45.100 0.004 0.000 0.641 47 G HN 0.628 nan 8.290 nan 0.000 0.533 48 K N 0.308 120.720 120.400 0.020 0.000 2.399 48 K HA 0.406 4.726 4.320 -0.000 0.000 0.204 48 K C 0.821 177.332 176.600 -0.149 0.000 1.023 48 K CA -0.059 56.228 56.287 0.001 0.000 1.127 48 K CB 1.057 33.615 32.500 0.097 0.000 0.856 48 K HN 0.343 nan 8.250 nan 0.000 0.514 49 V N 3.825 123.627 119.914 -0.187 0.000 2.572 49 V HA 0.063 4.183 4.120 -0.000 0.000 0.291 49 V C -1.776 174.046 176.094 -0.453 0.000 1.039 49 V CA -1.160 60.857 62.300 -0.471 0.000 1.055 49 V CB 0.209 31.936 31.823 -0.159 0.000 0.969 49 V HN 0.099 nan 8.190 nan 0.000 0.482 53 I N 1.836 122.367 120.570 -0.065 0.000 2.333 53 I HA -0.055 4.115 4.170 -0.000 0.000 0.246 53 I C 2.299 178.391 176.117 -0.042 0.000 1.106 53 I CA 0.900 62.166 61.300 -0.056 0.000 1.411 53 I CB 0.025 37.987 38.000 -0.062 0.000 1.082 53 I HN -0.083 nan 8.210 nan 0.000 0.420 54 V N 1.212 121.120 119.914 -0.009 0.000 2.343 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 54 V C 2.698 178.839 176.094 0.078 0.000 1.051 54 V CA 2.068 64.424 62.300 0.093 0.000 1.036 54 V CB -0.958 30.911 31.823 0.077 0.000 0.654 54 V HN 0.482 nan 8.190 nan 0.000 0.451 55 A N -1.067 121.764 122.820 0.018 0.000 1.898 55 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 55 A C 2.242 179.811 177.584 -0.025 0.000 1.181 55 A CA 1.841 53.883 52.037 0.009 0.000 0.620 55 A CB -0.517 18.482 19.000 -0.002 0.000 0.819 55 A HN 0.557 nan 8.150 nan 0.000 0.442 56 Q N -0.776 118.994 119.800 -0.050 0.000 2.170 56 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 56 Q C 2.260 178.179 176.000 -0.135 0.000 0.976 56 Q CA 1.385 57.145 55.803 -0.072 0.000 0.858 56 Q CB -0.002 28.699 28.738 -0.061 0.000 0.907 56 Q HN 0.660 nan 8.270 nan 0.000 0.433 57 R N -1.497 118.862 120.500 -0.235 0.000 2.090 57 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 57 R C 0.901 176.832 176.300 -0.616 0.000 1.100 57 R CA 1.018 56.811 56.100 -0.511 0.000 0.991 57 R CB 0.308 30.094 30.300 -0.856 0.000 0.893 57 R HN 0.304 nan 8.270 nan 0.000 0.443 58 Y N -1.332 118.956 120.300 -0.020 0.000 2.500 58 Y HA 0.296 4.846 4.550 -0.000 0.000 0.246 58 Y C 1.917 177.799 175.900 -0.029 0.000 1.146 58 Y CA -0.291 57.795 58.100 -0.025 0.000 1.230 58 Y CB 0.617 39.062 38.460 -0.026 0.000 1.214 58 Y HN 0.100 nan 8.280 nan 0.000 0.526 59 G N 0.921 109.758 108.800 0.063 0.000 2.446 59 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 59 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 59 G C 1.885 176.796 174.900 0.019 0.000 1.168 59 G CA 1.252 46.373 45.100 0.036 0.000 0.771 59 G HN 0.437 nan 8.290 nan 0.000 0.551 60 A N 0.721 123.546 122.820 0.008 0.000 1.883 60 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 60 A C 2.728 180.302 177.584 -0.015 0.000 1.186 60 A CA 2.435 54.469 52.037 -0.005 0.000 0.624 60 A CB -0.732 18.264 19.000 -0.008 0.000 0.822 60 A HN 0.338 nan 8.150 nan 0.000 0.444 61 S N -0.496 115.213 115.700 0.015 0.000 2.382 61 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 61 S C 1.841 176.431 174.600 -0.017 0.000 1.027 61 S CA 1.366 59.572 58.200 0.011 0.000 0.991 61 S CB -0.431 62.813 63.200 0.073 0.000 0.823 61 S HN 0.335 nan 8.310 nan 0.000 0.469 62 V N 2.130 122.045 119.914 0.001 0.000 2.427 62 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 62 V C 2.517 178.566 176.094 -0.074 0.000 1.051 62 V CA 1.445 63.728 62.300 -0.029 0.000 1.048 62 V CB -0.574 31.246 31.823 -0.005 0.000 0.666 62 V HN 0.387 nan 8.190 nan 0.000 0.456 63 R N -0.468 119.982 120.500 -0.083 0.000 2.073 63 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 63 R C 2.394 178.546 176.300 -0.247 0.000 1.134 63 R CA 1.417 57.424 56.100 -0.156 0.000 0.952 63 R CB -0.414 29.810 30.300 -0.128 0.000 0.850 63 R HN 0.558 nan 8.270 nan 0.000 0.433 64 Q N 0.648 120.329 119.800 -0.198 0.000 2.030 64 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 64 Q C 1.774 177.651 176.000 -0.205 0.000 0.986 64 Q CA 1.997 57.669 55.803 -0.218 0.000 0.843 64 Q CB -0.272 28.382 28.738 -0.140 0.000 0.904 64 Q HN 0.294 nan 8.270 nan 0.000 0.420 65 D N -0.441 119.871 120.400 -0.147 0.000 2.116 65 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 65 D C 1.857 178.069 176.300 -0.147 0.000 0.998 65 D CA 1.396 55.319 54.000 -0.129 0.000 0.836 65 D CB 0.039 40.784 40.800 -0.092 0.000 0.951 65 D HN 0.020 nan 8.370 nan 0.000 0.449 66 V N 0.310 120.134 119.914 -0.150 0.000 2.343 66 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 66 V C 2.627 178.604 176.094 -0.195 0.000 1.051 66 V CA 1.217 63.430 62.300 -0.145 0.000 1.036 66 V CB -0.474 31.276 31.823 -0.122 0.000 0.654 66 V HN 0.338 nan 8.190 nan 0.000 0.451 67 L N 0.141 121.185 121.223 -0.298 0.000 2.017 67 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 67 L C 2.645 179.320 176.870 -0.325 0.000 1.073 67 L CA 1.895 56.495 54.840 -0.399 0.000 0.745 67 L CB -1.129 40.539 42.059 -0.652 0.000 0.894 67 L HN 0.472 nan 8.230 nan 0.000 0.432 68 G N -0.427 108.198 108.800 -0.292 0.000 2.446 68 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.217 68 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.217 68 G C 1.173 175.933 174.900 -0.233 0.000 1.168 68 G CA 1.203 46.135 45.100 -0.280 0.000 0.771 68 G HN 0.416 nan 8.290 nan 0.000 0.551 69 D N -0.176 120.124 120.400 -0.167 0.000 2.104 69 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 69 D C 1.674 177.933 176.300 -0.068 0.000 0.994 69 D CA 0.336 54.273 54.000 -0.105 0.000 0.830 69 D CB -0.203 40.548 40.800 -0.081 0.000 0.959 69 D HN 0.268 nan 8.370 nan 0.000 0.452 73 R N 2.178 122.768 120.500 0.150 0.000 2.105 73 R HA 0.109 4.449 4.340 -0.000 0.000 0.239 73 R C 1.643 178.036 176.300 0.155 0.000 1.135 73 R CA 1.521 57.695 56.100 0.123 0.000 0.967 73 R CB -0.267 30.076 30.300 0.072 0.000 0.861 73 R HN 0.353 nan 8.270 nan 0.000 0.442 74 N N -0.029 118.806 118.700 0.226 0.000 2.270 74 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 74 N C 1.507 177.183 175.510 0.277 0.000 1.016 74 N CA 0.911 54.111 53.050 0.250 0.000 0.870 74 N CB -0.088 38.604 38.487 0.341 0.000 0.979 74 N HN 0.111 nan 8.380 nan 0.000 0.431 75 F N 2.106 122.207 119.950 0.252 0.000 2.113 75 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 75 F C 2.148 177.998 175.800 0.082 0.000 1.103 75 F CA 0.870 58.984 58.000 0.190 0.000 1.248 75 F CB -0.496 38.669 39.000 0.275 0.000 0.999 75 F HN -0.134 nan 8.300 nan 0.000 0.475 76 I N 0.393 120.905 120.570 -0.096 0.000 2.179 76 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 76 I C 2.086 178.088 176.117 -0.191 0.000 1.088 76 I CA 1.623 62.789 61.300 -0.223 0.000 1.357 76 I CB -0.626 37.362 38.000 -0.021 0.000 1.051 76 I HN 0.103 nan 8.210 nan 0.000 0.409 77 D N 0.985 121.342 120.400 -0.072 0.000 2.144 77 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 77 D C 2.242 178.490 176.300 -0.087 0.000 0.984 77 D CA 1.594 55.562 54.000 -0.053 0.000 0.834 77 D CB -0.130 40.672 40.800 0.003 0.000 0.955 77 D HN 0.378 nan 8.370 nan 0.000 0.465 78 A N 1.456 124.211 122.820 -0.108 0.000 1.873 78 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 78 A C 2.357 179.833 177.584 -0.179 0.000 1.186 78 A CA 1.418 53.390 52.037 -0.109 0.000 0.616 78 A CB -0.852 18.113 19.000 -0.058 0.000 0.823 78 A HN 0.410 nan 8.150 nan 0.000 0.442 79 I N -2.633 117.718 120.570 -0.365 0.000 2.493 79 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 79 I C 2.077 178.072 176.117 -0.203 0.000 1.160 79 I CA 1.329 62.425 61.300 -0.339 0.000 1.445 79 I CB -0.403 37.235 38.000 -0.603 0.000 1.086 79 I HN 0.243 nan 8.210 nan 0.000 0.433 80 I N 1.504 121.965 120.570 -0.181 0.000 2.202 80 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 80 I C 2.662 178.736 176.117 -0.072 0.000 1.091 80 I CA 1.474 62.709 61.300 -0.109 0.000 1.368 80 I CB -0.344 37.604 38.000 -0.088 0.000 1.058 80 I HN 0.189 nan 8.210 nan 0.000 0.410 81 K N 0.491 120.851 120.400 -0.066 0.000 2.057 81 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 81 K C 1.787 178.367 176.600 -0.033 0.000 1.050 81 K CA 1.029 57.292 56.287 -0.040 0.000 0.935 81 K CB -0.064 32.418 32.500 -0.031 0.000 0.715 81 K HN 0.206 nan 8.250 nan 0.000 0.439 82 E N 0.970 121.145 120.200 -0.040 0.000 2.482 82 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 82 E C -0.309 176.281 176.600 -0.017 0.000 1.047 82 E CA 0.283 56.671 56.400 -0.021 0.000 0.869 82 E CB 0.047 29.741 29.700 -0.011 0.000 0.836 82 E HN 0.198 nan 8.360 nan 0.000 0.520 83 K N 0.404 120.785 120.400 -0.033 0.000 3.257 83 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 83 K C -0.128 176.467 176.600 -0.008 0.000 0.984 83 K CA 0.320 56.593 56.287 -0.024 0.000 0.739 83 K CB -1.795 30.699 32.500 -0.010 0.000 1.351 83 K HN 0.219 nan 8.250 nan 0.000 0.463 84 I N 0.949 121.506 120.570 -0.022 0.000 2.509 84 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 84 I C -0.932 175.157 176.117 -0.047 0.000 1.020 84 I CA -0.820 60.491 61.300 0.018 0.000 1.088 84 I CB 1.175 39.233 38.000 0.098 0.000 1.267 84 I HN 0.100 nan 8.210 nan 0.000 0.430 85 N N 8.008 126.700 118.700 -0.012 0.000 2.479 85 N HA 0.400 5.140 4.740 -0.000 0.000 0.261 85 N C -2.679 172.752 175.510 -0.132 0.000 0.979 85 N CA -1.393 51.616 53.050 -0.068 0.000 0.930 85 N CB 1.416 39.921 38.487 0.030 0.000 1.172 85 N HN 0.317 nan 8.380 nan 0.000 0.499 86 P HA 0.071 nan 4.420 nan 0.000 0.267 86 P C 0.445 177.541 177.300 -0.340 0.000 1.205 86 P CA -0.071 62.836 63.100 -0.322 0.000 0.765 86 P CB 0.830 32.232 31.700 -0.497 0.000 0.828 87 A N 3.402 125.955 122.820 -0.446 0.000 1.969 87 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 87 A C 1.307 178.701 177.584 -0.317 0.000 1.169 87 A CA 2.021 53.524 52.037 -0.890 0.000 0.635 87 A CB -0.846 17.743 19.000 -0.685 0.000 0.810 87 A HN 0.613 nan 8.150 nan 0.000 0.445 88 G N -2.063 106.660 108.800 -0.129 0.000 3.291 88 G HA2 0.534 4.494 3.960 -0.000 0.000 0.173 88 G HA3 0.534 4.494 3.960 -0.000 0.000 0.173 88 G C -0.409 174.488 174.900 -0.005 0.000 1.099 88 G CA 0.104 45.189 45.100 -0.025 0.000 0.794 88 G HN 0.782 nan 8.290 nan 0.000 0.651 89 A N 1.437 124.270 122.820 0.021 0.000 2.301 89 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 89 A C -1.922 175.675 177.584 0.022 0.000 1.185 89 A CA -1.074 50.981 52.037 0.031 0.000 0.830 89 A CB 0.222 19.249 19.000 0.044 0.000 1.112 89 A HN 0.442 nan 8.150 nan 0.000 0.508 90 P HA 0.289 nan 4.420 nan 0.000 0.274 90 P C -0.591 176.609 177.300 -0.166 0.000 1.231 90 P CA 0.024 63.041 63.100 -0.139 0.000 0.790 90 P CB 0.909 32.319 31.700 -0.484 0.000 0.951 91 T N 2.363 116.809 114.554 -0.180 0.000 2.770 91 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 91 T C -0.468 174.111 174.700 -0.202 0.000 0.988 91 T CA -0.050 61.991 62.100 -0.098 0.000 0.957 91 T CB -0.021 68.829 68.868 -0.031 0.000 0.930 91 T HN 0.165 nan 8.240 nan 0.000 0.443 92 Y N 1.786 122.059 120.300 -0.044 0.000 2.316 92 Y HA 0.449 4.999 4.550 -0.000 0.000 0.331 92 Y C 0.336 176.259 175.900 0.039 0.000 1.083 92 Y CA -0.719 57.381 58.100 0.000 0.000 1.206 92 Y CB 0.949 39.407 38.460 -0.004 0.000 1.195 92 Y HN 0.275 nan 8.280 nan 0.000 0.497 93 V N 6.051 126.084 119.914 0.198 0.000 2.327 93 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 93 V C -2.245 173.970 176.094 0.201 0.000 1.019 93 V CA -1.911 60.477 62.300 0.146 0.000 0.814 93 V CB 0.690 32.550 31.823 0.063 0.000 1.040 93 V HN 0.615 nan 8.190 nan 0.000 0.440 94 P HA 0.256 nan 4.420 nan 0.000 0.272 94 P C 0.380 177.799 177.300 0.199 0.000 1.223 94 P CA 0.378 63.664 63.100 0.310 0.000 0.784 94 P CB 1.700 33.634 31.700 0.391 0.000 0.923 95 G N 1.583 110.434 108.800 0.085 0.000 2.543 95 G HA2 0.341 4.301 3.960 -0.000 0.000 0.267 95 G HA3 0.341 4.301 3.960 -0.000 0.000 0.267 95 G C -0.476 174.581 174.900 0.261 0.000 1.406 95 G CA -0.617 44.516 45.100 0.054 0.000 1.048 95 G HN 0.668 nan 8.290 nan 0.000 0.548 96 E N -1.399 118.934 120.200 0.221 0.000 2.283 96 E HA 0.355 4.705 4.350 -0.000 0.000 0.278 96 E C -1.573 175.280 176.600 0.422 0.000 1.027 96 E CA -0.745 55.816 56.400 0.268 0.000 0.843 96 E CB 1.446 31.230 29.700 0.140 0.000 1.062 96 E HN 0.349 nan 8.360 nan 0.000 0.401 97 Y N 3.075 123.529 120.300 0.257 0.000 2.341 97 Y HA 0.302 4.852 4.550 -0.000 0.000 0.340 97 Y C -0.846 175.111 175.900 0.094 0.000 0.997 97 Y CA -0.994 57.216 58.100 0.184 0.000 1.149 97 Y CB 1.064 39.476 38.460 -0.080 0.000 1.171 97 Y HN 0.377 nan 8.280 nan 0.000 0.494 98 K N 7.268 127.327 120.400 -0.569 0.000 2.367 98 K HA 0.220 4.540 4.320 -0.000 0.000 0.263 98 K C -1.140 174.963 176.600 -0.828 0.000 1.000 98 K CA -0.976 55.013 56.287 -0.495 0.000 0.891 98 K CB 1.094 33.470 32.500 -0.208 0.000 1.117 98 K HN 0.813 nan 8.250 nan 0.000 0.443 99 L N 2.354 123.166 121.223 -0.685 0.000 2.653 99 L HA -0.034 4.306 4.340 -0.000 0.000 0.288 99 L C 1.294 178.032 176.870 -0.220 0.000 1.243 99 L CA 2.105 56.699 54.840 -0.410 0.000 0.906 99 L CB -0.079 41.913 42.059 -0.111 0.000 1.154 99 L HN 0.976 nan 8.230 nan 0.000 0.498 100 G N 2.260 111.006 108.800 -0.090 0.000 2.189 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 100 G C 0.346 175.230 174.900 -0.027 0.000 0.975 100 G CA 0.482 45.569 45.100 -0.023 0.000 0.644 100 G HN 0.626 nan 8.290 nan 0.000 0.537 101 E N 0.407 120.561 120.200 -0.077 0.000 2.264 101 E HA 0.466 4.816 4.350 -0.000 0.000 0.260 101 E C -0.240 176.405 176.600 0.076 0.000 0.961 101 E CA -0.868 55.520 56.400 -0.021 0.000 0.834 101 E CB 0.693 30.355 29.700 -0.062 0.000 1.230 101 E HN 0.165 nan 8.360 nan 0.000 0.412 102 D N 0.253 120.714 120.400 0.102 0.000 2.368 102 D HA 0.153 4.793 4.640 -0.000 0.000 0.240 102 D C -0.684 175.788 176.300 0.287 0.000 1.169 102 D CA 0.292 54.395 54.000 0.171 0.000 0.906 102 D CB 0.284 41.152 40.800 0.113 0.000 1.187 102 D HN 0.131 nan 8.370 nan 0.000 0.435 103 F N 0.616 120.669 119.950 0.171 0.000 2.499 103 F HA 0.295 4.822 4.527 -0.000 0.000 0.333 103 F C -0.576 175.378 175.800 0.257 0.000 1.138 103 F CA -0.429 57.709 58.000 0.230 0.000 0.945 103 F CB 1.410 40.584 39.000 0.289 0.000 1.181 103 F HN -0.021 nan 8.300 nan 0.000 0.435 104 T N 6.784 121.075 114.554 -0.438 0.000 2.823 104 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 104 T C -1.274 173.120 174.700 -0.511 0.000 0.998 104 T CA -0.299 61.599 62.100 -0.337 0.000 0.994 104 T CB 1.098 69.857 68.868 -0.180 0.000 0.960 104 T HN 0.554 nan 8.240 nan 0.000 0.448 105 Y N -0.825 119.224 120.300 -0.418 0.000 2.689 105 Y HA 0.837 5.387 4.550 -0.000 0.000 0.333 105 Y C -0.716 175.130 175.900 -0.090 0.000 1.190 105 Y CA -1.232 56.710 58.100 -0.264 0.000 1.063 105 Y CB 1.068 39.437 38.460 -0.153 0.000 1.294 105 Y HN 0.470 nan 8.280 nan 0.000 0.466 106 S N 0.477 116.156 115.700 -0.034 0.000 2.568 106 S HA 0.802 5.272 4.470 -0.000 0.000 0.293 106 S C -1.510 173.057 174.600 -0.054 0.000 1.089 106 S CA -0.776 57.354 58.200 -0.117 0.000 0.945 106 S CB 2.069 65.220 63.200 -0.082 0.000 1.077 106 S HN 0.568 nan 8.310 nan 0.000 0.485 107 V N 2.217 122.047 119.914 -0.140 0.000 2.577 107 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 107 V C -0.637 175.367 176.094 -0.150 0.000 1.042 107 V CA -0.687 61.437 62.300 -0.295 0.000 0.872 107 V CB 1.795 33.214 31.823 -0.673 0.000 0.998 107 V HN 0.858 nan 8.190 nan 0.000 0.423 108 E N 4.325 124.428 120.200 -0.161 0.000 2.227 108 E HA 0.854 5.204 4.350 -0.000 0.000 0.268 108 E C -1.271 175.298 176.600 -0.051 0.000 0.907 108 E CA -0.486 55.800 56.400 -0.190 0.000 0.786 108 E CB 2.793 32.397 29.700 -0.159 0.000 1.191 108 E HN 0.599 nan 8.360 nan 0.000 0.411 109 F N -1.496 118.396 119.950 -0.098 0.000 2.978 109 F HA 0.472 4.999 4.527 -0.000 0.000 0.324 109 F C -1.310 174.452 175.800 -0.064 0.000 1.157 109 F CA -1.192 56.760 58.000 -0.080 0.000 0.879 109 F CB 0.920 39.883 39.000 -0.060 0.000 1.364 109 F HN 0.121 nan 8.300 nan 0.000 0.465 110 E N 1.153 121.448 120.200 0.157 0.000 2.263 110 E HA 0.643 4.993 4.350 -0.000 0.000 0.264 110 E C -0.896 175.787 176.600 0.138 0.000 0.923 110 E CA -0.989 55.435 56.400 0.041 0.000 0.802 110 E CB 2.908 32.606 29.700 -0.002 0.000 1.228 110 E HN 0.693 nan 8.360 nan 0.000 0.417 111 V N -1.380 118.568 119.914 0.055 0.000 3.093 111 V HA 0.487 4.607 4.120 -0.000 0.000 0.320 111 V C -0.337 175.732 176.094 -0.041 0.000 1.093 111 V CA -0.953 61.358 62.300 0.018 0.000 1.016 111 V CB 0.495 32.377 31.823 0.099 0.000 1.096 111 V HN 0.575 nan 8.190 nan 0.000 0.452 112 Y N 1.806 122.151 120.300 0.075 0.000 2.379 112 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 112 Y C -1.536 174.387 175.900 0.038 0.000 1.238 112 Y CA -1.462 56.667 58.100 0.049 0.000 1.405 112 Y CB 0.656 39.138 38.460 0.037 0.000 1.310 112 Y HN 0.545 nan 8.280 nan 0.000 0.569 113 P HA 0.040 nan 4.420 nan 0.000 0.274 113 P C -0.987 176.372 177.300 0.097 0.000 1.237 113 P CA -0.438 62.732 63.100 0.116 0.000 0.793 113 P CB 0.943 32.697 31.700 0.089 0.000 0.977 114 E N 0.079 120.318 120.200 0.064 0.000 2.384 114 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 114 E C 0.977 177.596 176.600 0.031 0.000 1.012 114 E CA 0.011 56.439 56.400 0.046 0.000 0.901 114 E CB 0.351 30.072 29.700 0.034 0.000 0.967 114 E HN 0.091 nan 8.360 nan 0.000 0.435 115 V N 3.686 123.611 119.914 0.019 0.000 2.343 115 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 115 V C 0.665 176.762 176.094 0.006 0.000 1.051 115 V CA 1.515 63.818 62.300 0.005 0.000 1.036 115 V CB -0.855 30.965 31.823 -0.005 0.000 0.654 115 V HN 0.795 nan 8.190 nan 0.000 0.451 116 E N 0.000 120.205 120.200 0.008 0.000 2.725 116 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 116 E CA 0.000 56.404 56.400 0.007 0.000 0.976 116 E CB 0.000 29.706 29.700 0.010 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440