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 1vub_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKX XXXYRLFVDV QSDIIDTPGR RMVIPLASAR LLSDKVSREL DATA SEQUENCE YPVVHIGDES WRMMTTDMAS VPVSVIGEEV ADLSHRENDI KNAINLMFWG DATA SEQUENCE I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 Q N 1.245 120.991 119.800 -0.090 0.000 2.286 2 Q HA 0.140 4.480 4.340 0.000 0.000 0.290 2 Q C -0.591 175.246 176.000 -0.272 0.000 1.049 2 Q CA 1.059 56.656 55.803 -0.343 0.000 0.923 2 Q CB 0.230 28.613 28.738 -0.591 0.000 1.183 2 Q HN 0.583 nan 8.270 nan 0.000 0.383 3 F N 0.481 120.445 119.950 0.025 0.000 2.748 3 F HA -0.284 4.243 4.527 0.000 0.000 0.370 3 F C -0.171 175.583 175.800 -0.077 0.000 0.620 3 F CA 0.934 58.919 58.000 -0.025 0.000 1.233 3 F CB -1.542 37.438 39.000 -0.033 0.000 1.708 3 F HN 0.511 nan 8.300 nan 0.000 0.298 4 K N 0.834 121.247 120.400 0.022 0.000 2.130 4 K HA 0.665 4.985 4.320 0.000 0.000 0.268 4 K C 0.008 176.362 176.600 -0.409 0.000 0.983 4 K CA -0.585 55.567 56.287 -0.225 0.000 0.893 4 K CB 2.719 35.017 32.500 -0.337 0.000 1.066 4 K HN 0.038 nan 8.250 nan 0.000 0.450 5 V N 2.679 122.291 119.914 -0.504 0.000 2.472 5 V HA 0.484 4.604 4.120 0.000 0.000 0.290 5 V C -1.369 174.253 176.094 -0.786 0.000 1.037 5 V CA -0.218 61.781 62.300 -0.503 0.000 0.908 5 V CB 0.276 31.875 31.823 -0.374 0.000 0.985 5 V HN 0.623 nan 8.190 nan 0.000 0.454 6 Y N 2.306 122.242 120.300 -0.607 0.000 2.659 6 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 6 Y C 0.825 176.118 175.900 -1.011 0.000 1.064 6 Y CA -0.699 56.971 58.100 -0.716 0.000 1.141 6 Y CB 2.236 40.299 38.460 -0.663 0.000 1.316 6 Y HN 0.746 nan 8.280 nan 0.000 0.509 7 T N -1.282 112.993 114.554 -0.464 0.000 2.919 7 T HA 0.457 4.808 4.350 0.000 0.000 0.282 7 T C -1.062 173.521 174.700 -0.195 0.000 1.020 7 T CA -0.737 61.163 62.100 -0.333 0.000 0.994 7 T CB 0.986 69.806 68.868 -0.080 0.000 1.180 7 T HN 0.341 nan 8.240 nan 0.000 0.566 8 Y N 0.637 120.939 120.300 0.004 0.000 2.564 8 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 8 Y C 1.406 177.350 175.900 0.074 0.000 1.284 8 Y CA -1.026 57.148 58.100 0.123 0.000 1.449 8 Y CB 0.506 39.059 38.460 0.155 0.000 1.606 8 Y HN 0.549 nan 8.280 nan 0.000 0.594 15 R N 1.287 121.832 120.500 0.075 0.000 2.316 15 R HA 0.524 4.865 4.340 0.000 0.000 0.314 15 R C -1.168 175.120 176.300 -0.020 0.000 1.069 15 R CA -0.431 55.712 56.100 0.072 0.000 0.959 15 R CB 0.967 31.347 30.300 0.133 0.000 0.987 15 R HN 0.102 nan 8.270 nan 0.000 0.446 16 L N 4.251 125.333 121.223 -0.235 0.000 2.334 16 L HA 0.611 4.951 4.340 0.000 0.000 0.272 16 L C -0.417 176.356 176.870 -0.161 0.000 1.020 16 L CA -0.866 53.698 54.840 -0.460 0.000 0.812 16 L CB 1.200 42.749 42.059 -0.850 0.000 1.264 16 L HN 0.721 nan 8.230 nan 0.000 0.439 17 F N -0.268 119.585 119.950 -0.162 0.000 2.641 17 F HA 0.734 5.261 4.527 0.000 0.000 0.308 17 F C -1.170 174.589 175.800 -0.068 0.000 1.105 17 F CA -1.393 56.557 58.000 -0.084 0.000 0.964 17 F CB 0.790 39.760 39.000 -0.049 0.000 1.294 17 F HN 0.025 nan 8.300 nan 0.000 0.442 18 V N 2.054 122.117 119.914 0.248 0.000 2.370 18 V HA 0.262 4.382 4.120 0.000 0.000 0.279 18 V C -0.539 175.698 176.094 0.238 0.000 1.029 18 V CA -0.464 61.939 62.300 0.171 0.000 0.870 18 V CB 1.158 33.041 31.823 0.101 0.000 0.984 18 V HN 0.814 nan 8.190 nan 0.000 0.451 19 D N 4.132 124.689 120.400 0.263 0.000 2.339 19 D HA 0.123 4.763 4.640 0.000 0.000 0.256 19 D C 0.694 177.002 176.300 0.013 0.000 1.214 19 D CA -0.009 54.098 54.000 0.177 0.000 0.877 19 D CB 1.769 42.736 40.800 0.279 0.000 1.111 19 D HN 0.448 nan 8.370 nan 0.000 0.478 20 V N 1.562 121.461 119.914 -0.025 0.000 3.427 20 V HA 0.241 4.361 4.120 0.000 0.000 0.305 20 V C 0.657 176.666 176.094 -0.143 0.000 1.412 20 V CA -0.492 61.747 62.300 -0.102 0.000 1.086 20 V CB -0.551 31.287 31.823 0.026 0.000 0.964 20 V HN 0.494 nan 8.190 nan 0.000 0.439 21 Q N 1.478 121.209 119.800 -0.116 0.000 2.299 21 Q HA 0.399 4.740 4.340 0.000 0.000 0.246 21 Q C 0.460 176.376 176.000 -0.139 0.000 0.935 21 Q CA 0.016 55.760 55.803 -0.099 0.000 0.887 21 Q CB 1.349 30.046 28.738 -0.070 0.000 1.223 21 Q HN 0.602 nan 8.270 nan 0.000 0.439 22 S N 2.091 117.728 115.700 -0.104 0.000 2.563 22 S HA -0.044 4.426 4.470 0.000 0.000 0.284 22 S C 0.264 174.817 174.600 -0.080 0.000 1.331 22 S CA -0.245 57.898 58.200 -0.096 0.000 1.047 22 S CB 0.394 63.562 63.200 -0.052 0.000 0.859 22 S HN 0.725 nan 8.310 nan 0.000 0.514 23 D N 3.196 123.553 120.400 -0.072 0.000 2.347 23 D HA 0.028 4.668 4.640 0.000 0.000 0.215 23 D C 1.397 177.680 176.300 -0.029 0.000 0.976 23 D CA 0.520 54.492 54.000 -0.045 0.000 0.884 23 D CB -0.018 40.763 40.800 -0.032 0.000 0.915 23 D HN 0.596 nan 8.370 nan 0.000 0.526 24 I N 0.432 120.986 120.570 -0.027 0.000 3.419 24 I HA -0.045 4.125 4.170 0.000 0.000 0.286 24 I C -0.154 175.950 176.117 -0.021 0.000 1.268 24 I CA 0.325 61.614 61.300 -0.018 0.000 1.414 24 I CB 0.555 38.548 38.000 -0.012 0.000 1.074 24 I HN -0.247 nan 8.210 nan 0.000 0.457 25 I N 1.940 122.493 120.570 -0.029 0.000 2.330 25 I HA 0.230 4.400 4.170 0.000 0.000 0.286 25 I C -0.694 175.403 176.117 -0.033 0.000 1.025 25 I CA -0.283 60.999 61.300 -0.029 0.000 1.197 25 I CB 0.728 38.709 38.000 -0.032 0.000 1.358 25 I HN -0.041 nan 8.210 nan 0.000 0.467 26 D N 5.485 125.867 120.400 -0.029 0.000 2.317 26 D HA 0.203 4.843 4.640 0.000 0.000 0.234 26 D C 1.140 177.421 176.300 -0.031 0.000 1.112 26 D CA -0.130 53.851 54.000 -0.031 0.000 0.840 26 D CB 2.062 42.846 40.800 -0.026 0.000 1.078 26 D HN 0.422 nan 8.370 nan 0.000 0.486 27 T N 2.346 116.879 114.554 -0.036 0.000 2.746 27 T HA -0.056 4.294 4.350 0.000 0.000 0.267 27 T C -0.109 174.573 174.700 -0.030 0.000 1.039 27 T CA 0.983 63.062 62.100 -0.035 0.000 1.142 27 T CB -0.271 68.573 68.868 -0.041 0.000 0.866 27 T HN 0.503 nan 8.240 nan 0.000 0.444 28 P HA 0.288 nan 4.420 nan 0.000 0.251 28 P C 1.697 178.972 177.300 -0.041 0.000 1.198 28 P CA 0.444 63.523 63.100 -0.035 0.000 0.847 28 P CB -0.260 31.423 31.700 -0.029 0.000 1.082 29 G N 0.559 109.336 108.800 -0.038 0.000 2.535 29 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 29 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 29 G C 1.007 175.875 174.900 -0.053 0.000 1.122 29 G CA 0.206 45.281 45.100 -0.041 0.000 0.769 29 G HN 0.272 nan 8.290 nan 0.000 0.549 30 R N -1.865 118.599 120.500 -0.059 0.000 2.950 30 R HA 0.796 5.136 4.340 0.000 0.000 0.253 30 R C -1.201 175.047 176.300 -0.087 0.000 1.168 30 R CA -1.014 55.041 56.100 -0.075 0.000 1.014 30 R CB 1.428 31.689 30.300 -0.064 0.000 1.228 30 R HN 0.014 nan 8.270 nan 0.000 0.487 31 R N 0.706 121.140 120.500 -0.109 0.000 2.535 31 R HA 0.288 4.628 4.340 0.000 0.000 0.274 31 R C -1.191 175.038 176.300 -0.118 0.000 1.090 31 R CA -0.491 55.542 56.100 -0.111 0.000 0.930 31 R CB 1.349 31.567 30.300 -0.136 0.000 1.223 31 R HN 0.421 nan 8.270 nan 0.000 0.441 32 M N 3.270 122.821 119.600 -0.082 0.000 2.219 32 M HA 0.324 4.804 4.480 0.000 0.000 0.353 32 M C -0.642 175.617 176.300 -0.069 0.000 1.304 32 M CA -0.034 55.227 55.300 -0.065 0.000 1.115 32 M CB 0.939 33.522 32.600 -0.029 0.000 1.664 32 M HN 0.365 nan 8.290 nan 0.000 0.459 33 V N 5.104 124.966 119.914 -0.086 0.000 3.049 33 V HA 0.563 4.684 4.120 0.000 0.000 0.309 33 V C -0.696 175.389 176.094 -0.014 0.000 1.148 33 V CA -0.756 61.497 62.300 -0.078 0.000 0.990 33 V CB 3.150 34.762 31.823 -0.353 0.000 1.039 33 V HN 0.709 nan 8.190 nan 0.000 0.430 34 I N 5.922 126.533 120.570 0.068 0.000 2.410 34 I HA 0.391 4.561 4.170 0.000 0.000 0.286 34 I C -2.400 173.802 176.117 0.141 0.000 1.009 34 I CA -1.903 59.446 61.300 0.083 0.000 1.111 34 I CB 2.599 40.647 38.000 0.080 0.000 1.262 34 I HN 0.431 nan 8.210 nan 0.000 0.443 35 P HA 0.203 nan 4.420 nan 0.000 0.272 35 P C -1.005 176.387 177.300 0.154 0.000 1.223 35 P CA -0.133 63.082 63.100 0.192 0.000 0.784 35 P CB 1.180 32.985 31.700 0.175 0.000 0.923 36 L N 1.323 122.627 121.223 0.134 0.000 2.325 36 L HA 0.741 5.081 4.340 0.000 0.000 0.278 36 L C 0.417 177.451 176.870 0.273 0.000 1.023 36 L CA -0.849 54.084 54.840 0.154 0.000 0.811 36 L CB 1.772 43.827 42.059 -0.006 0.000 1.249 36 L HN 0.417 nan 8.230 nan 0.000 0.431 37 A N 1.319 124.338 122.820 0.331 0.000 2.454 37 A HA 0.582 4.902 4.320 0.000 0.000 0.302 37 A C -0.434 177.298 177.584 0.245 0.000 1.079 37 A CA -0.520 51.690 52.037 0.287 0.000 0.731 37 A CB 1.843 20.917 19.000 0.123 0.000 1.299 37 A HN 0.571 nan 8.150 nan 0.000 0.413 38 S N 0.855 116.566 115.700 0.018 0.000 2.544 38 S HA 0.289 4.759 4.470 0.000 0.000 0.290 38 S C 1.474 175.954 174.600 -0.199 0.000 1.276 38 S CA 0.159 58.153 58.200 -0.344 0.000 1.075 38 S CB 0.360 63.351 63.200 -0.348 0.000 0.849 38 S HN 1.739 nan 8.310 nan 0.000 0.494 39 A N 5.958 128.635 122.820 -0.238 0.000 2.076 39 A HA -0.112 4.208 4.320 0.000 0.000 0.220 39 A C 2.232 179.745 177.584 -0.118 0.000 1.160 39 A CA 1.406 53.360 52.037 -0.138 0.000 0.653 39 A CB -0.371 18.547 19.000 -0.136 0.000 0.801 39 A HN 0.943 nan 8.150 nan 0.000 0.455 40 R N -1.103 119.313 120.500 -0.141 0.000 2.115 40 R HA -0.046 4.294 4.340 0.000 0.000 0.230 40 R C 1.423 177.675 176.300 -0.080 0.000 1.111 40 R CA 0.896 56.935 56.100 -0.102 0.000 0.976 40 R CB -0.280 29.956 30.300 -0.107 0.000 0.870 40 R HN 0.375 nan 8.270 nan 0.000 0.445 41 L N 0.262 121.435 121.223 -0.083 0.000 2.275 41 L HA -0.036 4.304 4.340 0.000 0.000 0.215 41 L C 0.231 177.059 176.870 -0.069 0.000 1.119 41 L CA 1.292 56.093 54.840 -0.065 0.000 0.790 41 L CB -0.593 41.434 42.059 -0.055 0.000 0.919 41 L HN 0.028 nan 8.230 nan 0.000 0.443 42 L N -1.545 119.632 121.223 -0.078 0.000 2.346 42 L HA 0.370 4.710 4.340 0.000 0.000 0.276 42 L C 0.657 177.488 176.870 -0.065 0.000 1.006 42 L CA -0.186 54.602 54.840 -0.087 0.000 0.817 42 L CB 1.647 43.633 42.059 -0.121 0.000 1.272 42 L HN -0.002 nan 8.230 nan 0.000 0.421 43 S N -0.454 115.212 115.700 -0.056 0.000 2.608 43 S HA 0.159 4.629 4.470 0.000 0.000 0.261 43 S C 0.484 175.066 174.600 -0.030 0.000 1.314 43 S CA -0.123 58.054 58.200 -0.038 0.000 0.992 43 S CB 0.566 63.748 63.200 -0.031 0.000 0.935 43 S HN 0.690 nan 8.310 nan 0.000 0.564 44 D N -0.623 119.767 120.400 -0.017 0.000 2.336 44 D HA 0.077 4.717 4.640 0.000 0.000 0.229 44 D C 0.992 177.294 176.300 0.003 0.000 1.061 44 D CA 0.187 54.184 54.000 -0.005 0.000 0.875 44 D CB -0.125 40.676 40.800 0.001 0.000 0.904 44 D HN 0.588 nan 8.370 nan 0.000 0.525 45 K N 0.139 120.537 120.400 -0.002 0.000 2.365 45 K HA 0.082 4.402 4.320 0.000 0.000 0.197 45 K C 0.102 176.711 176.600 0.014 0.000 1.042 45 K CA 0.087 56.377 56.287 0.005 0.000 0.987 45 K CB 0.552 33.052 32.500 -0.001 0.000 0.779 45 K HN 0.108 nan 8.250 nan 0.000 0.484 46 V N 2.390 122.308 119.914 0.007 0.000 2.521 46 V HA -0.039 4.081 4.120 0.000 0.000 0.286 46 V C 0.603 176.751 176.094 0.090 0.000 1.034 46 V CA -0.264 62.052 62.300 0.027 0.000 1.045 46 V CB 1.235 33.024 31.823 -0.057 0.000 0.974 46 V HN 0.190 nan 8.190 nan 0.000 0.480 47 S N 4.734 120.520 115.700 0.143 0.000 2.784 47 S HA -0.024 4.446 4.470 0.000 0.000 0.322 47 S C 1.295 175.987 174.600 0.152 0.000 1.234 47 S CA 0.101 58.379 58.200 0.130 0.000 1.064 47 S CB -0.052 63.212 63.200 0.107 0.000 0.787 47 S HN 0.705 nan 8.310 nan 0.000 0.506 48 R N 3.200 123.753 120.500 0.087 0.000 2.297 48 R HA 0.083 4.423 4.340 0.000 0.000 0.197 48 R C 1.728 178.054 176.300 0.043 0.000 0.943 48 R CA 0.647 56.794 56.100 0.077 0.000 1.038 48 R CB 0.139 30.472 30.300 0.055 0.000 0.957 48 R HN 0.699 nan 8.270 nan 0.000 0.484 49 E N 0.319 120.530 120.200 0.019 0.000 2.140 49 E HA -0.093 4.257 4.350 0.000 0.000 0.191 49 E C 1.447 178.001 176.600 -0.076 0.000 0.973 49 E CA 0.567 56.956 56.400 -0.017 0.000 0.829 49 E CB 0.194 29.885 29.700 -0.015 0.000 0.781 49 E HN 0.067 nan 8.360 nan 0.000 0.466 50 L N -0.528 120.615 121.223 -0.133 0.000 2.298 50 L HA 0.051 4.391 4.340 0.000 0.000 0.209 50 L C -0.047 176.508 176.870 -0.524 0.000 1.084 50 L CA 1.144 55.762 54.840 -0.371 0.000 0.816 50 L CB 0.422 42.180 42.059 -0.502 0.000 0.967 50 L HN -0.009 nan 8.230 nan 0.000 0.460 51 Y N 1.547 121.837 120.300 -0.018 0.000 2.658 51 Y HA 0.437 4.987 4.550 0.000 0.000 0.362 51 Y C -2.222 173.677 175.900 -0.002 0.000 1.017 51 Y CA -3.286 54.809 58.100 -0.009 0.000 1.134 51 Y CB -0.271 38.184 38.460 -0.007 0.000 1.144 51 Y HN 0.067 nan 8.280 nan 0.000 0.655 52 P HA -0.002 nan 4.420 nan 0.000 0.268 52 P C -0.155 177.182 177.300 0.062 0.000 1.208 52 P CA 0.182 63.319 63.100 0.062 0.000 0.777 52 P CB 1.817 33.533 31.700 0.026 0.000 0.875 53 V N 3.477 123.408 119.914 0.028 0.000 2.383 53 V HA 0.257 4.377 4.120 0.000 0.000 0.275 53 V C 0.762 176.799 176.094 -0.095 0.000 1.036 53 V CA -0.424 61.858 62.300 -0.029 0.000 0.889 53 V CB 1.255 33.046 31.823 -0.054 0.000 0.985 53 V HN 0.446 nan 8.190 nan 0.000 0.459 54 V N 2.212 122.064 119.914 -0.103 0.000 2.919 54 V HA 0.706 4.826 4.120 0.000 0.000 0.316 54 V C -0.849 175.138 176.094 -0.178 0.000 1.077 54 V CA -0.850 61.400 62.300 -0.083 0.000 0.977 54 V CB 1.936 33.767 31.823 0.014 0.000 1.039 54 V HN 0.869 nan 8.190 nan 0.000 0.441 55 H N 2.715 121.900 119.070 0.191 0.000 2.505 55 H HA 0.790 5.346 4.556 0.000 0.000 0.338 55 H C -0.739 174.720 175.328 0.219 0.000 1.057 55 H CA -0.395 55.786 56.048 0.222 0.000 1.202 55 H CB 1.643 31.495 29.762 0.149 0.000 1.466 55 H HN 0.709 nan 8.280 nan 0.000 0.499 56 I N 3.079 123.885 120.570 0.395 0.000 2.500 56 I HA 0.447 4.617 4.170 0.000 0.000 0.286 56 I C 0.768 177.077 176.117 0.320 0.000 1.063 56 I CA -0.333 61.123 61.300 0.260 0.000 1.062 56 I CB 1.575 39.616 38.000 0.069 0.000 1.223 56 I HN 0.930 nan 8.210 nan 0.000 0.435 57 G N 5.335 114.262 108.800 0.212 0.000 2.528 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.262 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.262 57 G C 0.039 175.043 174.900 0.174 0.000 1.200 57 G CA 0.419 45.628 45.100 0.181 0.000 0.951 57 G HN 0.675 nan 8.290 nan 0.000 0.566 58 D N 1.960 122.451 120.400 0.151 0.000 2.587 58 D HA 0.415 5.055 4.640 0.000 0.000 0.233 58 D C 0.407 176.775 176.300 0.114 0.000 1.213 58 D CA 0.276 54.343 54.000 0.113 0.000 0.827 58 D CB -0.046 40.793 40.800 0.065 0.000 1.006 58 D HN 0.466 nan 8.370 nan 0.000 0.490 59 E N -0.828 119.474 120.200 0.171 0.000 2.312 59 E HA 0.491 4.841 4.350 0.000 0.000 0.267 59 E C -0.801 175.816 176.600 0.029 0.000 0.894 59 E CA -0.886 55.536 56.400 0.037 0.000 0.773 59 E CB 1.941 31.599 29.700 -0.069 0.000 1.241 59 E HN -0.154 nan 8.360 nan 0.000 0.432 60 S N 1.033 116.620 115.700 -0.189 0.000 2.525 60 S HA 0.512 4.982 4.470 0.000 0.000 0.290 60 S C -1.358 172.979 174.600 -0.438 0.000 1.152 60 S CA -0.659 57.412 58.200 -0.216 0.000 1.072 60 S CB 0.435 63.542 63.200 -0.154 0.000 1.027 60 S HN 0.297 nan 8.310 nan 0.000 0.500 61 W N 1.489 122.717 121.300 -0.121 0.000 2.936 61 W HA 0.548 5.208 4.660 0.000 0.000 0.338 61 W C -0.091 176.386 176.519 -0.069 0.000 1.121 61 W CA -0.889 56.416 57.345 -0.067 0.000 1.209 61 W CB 0.901 30.333 29.460 -0.047 0.000 1.420 61 W HN 0.212 nan 8.180 nan 0.000 0.516 62 R N 2.342 122.958 120.500 0.193 0.000 2.346 62 R HA 0.487 4.827 4.340 0.000 0.000 0.311 62 R C -0.445 175.959 176.300 0.172 0.000 0.983 62 R CA -0.935 55.243 56.100 0.130 0.000 0.880 62 R CB 1.531 31.867 30.300 0.061 0.000 1.100 62 R HN 0.554 nan 8.270 nan 0.000 0.453 63 M N 3.886 123.585 119.600 0.165 0.000 2.143 63 M HA 0.216 4.696 4.480 0.000 0.000 0.348 63 M C 0.159 176.603 176.300 0.239 0.000 1.375 63 M CA -0.125 55.270 55.300 0.159 0.000 1.124 63 M CB 0.771 33.436 32.600 0.109 0.000 1.669 63 M HN 0.107 nan 8.290 nan 0.000 0.469 64 M N 3.383 123.110 119.600 0.212 0.000 3.422 64 M HA 0.111 4.591 4.480 0.000 0.000 0.248 64 M C 1.158 177.583 176.300 0.210 0.000 1.433 64 M CA 0.221 55.681 55.300 0.268 0.000 1.592 64 M CB -1.289 31.403 32.600 0.154 0.000 1.078 64 M HN 0.629 nan 8.290 nan 0.000 0.578 65 T N 0.412 115.058 114.554 0.153 0.000 2.653 65 T HA -0.164 4.186 4.350 0.000 0.000 0.268 65 T C 1.720 176.378 174.700 -0.071 0.000 1.035 65 T CA 2.483 64.555 62.100 -0.047 0.000 1.154 65 T CB -0.325 68.396 68.868 -0.246 0.000 0.862 65 T HN 0.705 nan 8.240 nan 0.000 0.441 66 T N -0.289 114.253 114.554 -0.021 0.000 3.155 66 T HA -0.021 4.329 4.350 0.000 0.000 0.264 66 T C 0.853 175.560 174.700 0.012 0.000 1.160 66 T CA 0.661 62.742 62.100 -0.031 0.000 1.075 66 T CB -0.097 68.796 68.868 0.042 0.000 0.921 66 T HN 0.256 nan 8.240 nan 0.000 0.533 67 D N 0.513 120.939 120.400 0.044 0.000 2.501 67 D HA 0.247 4.887 4.640 0.000 0.000 0.226 67 D C 0.321 176.636 176.300 0.025 0.000 1.198 67 D CA -0.234 53.789 54.000 0.039 0.000 0.830 67 D CB 0.186 41.022 40.800 0.060 0.000 1.014 67 D HN 0.464 nan 8.370 nan 0.000 0.496 68 M N 1.418 121.023 119.600 0.007 0.000 2.246 68 M HA 0.146 4.626 4.480 0.000 0.000 0.327 68 M C -0.483 175.817 176.300 -0.000 0.000 1.090 68 M CA 0.704 56.007 55.300 0.006 0.000 1.087 68 M CB 0.427 33.032 32.600 0.008 0.000 1.587 68 M HN 0.065 nan 8.290 nan 0.000 0.444 69 A N 3.201 126.007 122.820 -0.023 0.000 2.612 69 A HA 0.530 4.850 4.320 0.000 0.000 0.293 69 A C -1.207 176.331 177.584 -0.077 0.000 1.075 69 A CA -0.667 51.346 52.037 -0.039 0.000 0.680 69 A CB 1.648 20.625 19.000 -0.038 0.000 1.279 69 A HN 0.672 nan 8.150 nan 0.000 0.411 70 S N 0.256 115.916 115.700 -0.067 0.000 2.452 70 S HA 0.566 5.036 4.470 0.000 0.000 0.284 70 S C -0.667 173.866 174.600 -0.110 0.000 1.171 70 S CA -0.276 57.873 58.200 -0.085 0.000 1.064 70 S CB 0.061 63.228 63.200 -0.055 0.000 0.967 70 S HN 0.902 nan 8.310 nan 0.000 0.484 71 V N 8.381 128.191 119.914 -0.173 0.000 2.555 71 V HA 0.540 4.660 4.120 0.000 0.000 0.302 71 V C -2.077 173.925 176.094 -0.153 0.000 1.038 71 V CA -2.044 60.140 62.300 -0.193 0.000 0.887 71 V CB 2.076 33.649 31.823 -0.417 0.000 0.991 71 V HN 0.732 nan 8.190 nan 0.000 0.434 72 P HA 0.074 nan 4.420 nan 0.000 0.271 72 P C 1.056 178.303 177.300 -0.088 0.000 1.216 72 P CA 0.088 63.145 63.100 -0.072 0.000 0.771 72 P CB 1.301 32.980 31.700 -0.035 0.000 0.864 73 V N 1.416 121.276 119.914 -0.090 0.000 2.568 73 V HA -0.235 3.885 4.120 0.000 0.000 0.253 73 V C 2.027 178.075 176.094 -0.078 0.000 1.072 73 V CA 2.295 64.533 62.300 -0.103 0.000 1.084 73 V CB -2.235 29.531 31.823 -0.096 0.000 0.676 73 V HN 0.612 nan 8.190 nan 0.000 0.469 74 S N -0.253 115.420 115.700 -0.045 0.000 2.547 74 S HA 0.036 4.506 4.470 0.000 0.000 0.235 74 S C 1.523 176.124 174.600 0.002 0.000 0.980 74 S CA 1.107 59.295 58.200 -0.021 0.000 0.941 74 S CB -0.062 63.133 63.200 -0.008 0.000 0.763 74 S HN 0.517 nan 8.310 nan 0.000 0.532 75 V N 0.885 120.802 119.914 0.005 0.000 3.660 75 V HA 0.349 4.469 4.120 0.000 0.000 0.276 75 V C 0.686 176.803 176.094 0.038 0.000 1.317 75 V CA -0.017 62.325 62.300 0.070 0.000 1.097 75 V CB -0.387 31.521 31.823 0.142 0.000 0.863 75 V HN 0.486 nan 8.190 nan 0.000 0.438 76 I N 1.780 122.328 120.570 -0.037 0.000 2.421 76 I HA 0.262 4.432 4.170 0.000 0.000 0.291 76 I C 1.380 177.447 176.117 -0.084 0.000 1.089 76 I CA 0.306 61.569 61.300 -0.060 0.000 1.354 76 I CB 0.552 38.405 38.000 -0.244 0.000 1.413 76 I HN 0.247 nan 8.210 nan 0.000 0.513 77 G N 6.467 115.242 108.800 -0.043 0.000 2.873 77 G HA2 0.159 4.119 3.960 0.000 0.000 0.170 77 G HA3 0.159 4.119 3.960 0.000 0.000 0.170 77 G C 0.062 175.000 174.900 0.064 0.000 1.608 77 G CA -0.419 44.687 45.100 0.011 0.000 1.084 77 G HN 0.537 nan 8.290 nan 0.000 0.563 78 E N 0.956 121.198 120.200 0.069 0.000 2.373 78 E HA 0.079 4.429 4.350 0.000 0.000 0.267 78 E C -0.059 176.601 176.600 0.099 0.000 1.032 78 E CA -0.045 56.407 56.400 0.086 0.000 0.889 78 E CB 1.388 31.119 29.700 0.050 0.000 0.984 78 E HN 0.515 nan 8.360 nan 0.000 0.425 79 E N 1.732 121.977 120.200 0.075 0.000 2.344 79 E HA 0.080 4.430 4.350 0.000 0.000 0.270 79 E C 0.017 176.520 176.600 -0.161 0.000 1.021 79 E CA -0.215 56.087 56.400 -0.164 0.000 0.887 79 E CB 0.806 30.430 29.700 -0.126 0.000 0.997 79 E HN 0.202 nan 8.360 nan 0.000 0.429 80 V N 3.434 123.194 119.914 -0.257 0.000 3.212 80 V HA 0.357 4.477 4.120 0.000 0.000 0.244 80 V C 0.244 176.254 176.094 -0.141 0.000 1.151 80 V CA 0.921 63.125 62.300 -0.160 0.000 1.119 80 V CB 0.516 32.220 31.823 -0.198 0.000 0.838 80 V HN 0.756 nan 8.190 nan 0.000 0.470 81 A N -0.719 121.977 122.820 -0.206 0.000 2.566 81 A HA 0.632 4.952 4.320 0.000 0.000 0.290 81 A C -2.211 175.286 177.584 -0.145 0.000 1.071 81 A CA -0.356 51.604 52.037 -0.128 0.000 0.658 81 A CB 1.576 20.518 19.000 -0.097 0.000 1.285 81 A HN 0.036 nan 8.150 nan 0.000 0.427 82 D N 0.995 121.363 120.400 -0.053 0.000 2.505 82 D HA 0.490 5.130 4.640 0.000 0.000 0.250 82 D C -0.595 175.713 176.300 0.015 0.000 1.164 82 D CA -0.192 53.796 54.000 -0.021 0.000 0.870 82 D CB 1.215 42.025 40.800 0.016 0.000 1.160 82 D HN 0.383 nan 8.370 nan 0.000 0.549 83 L N 2.982 124.180 121.223 -0.043 0.000 2.912 83 L HA 0.148 4.488 4.340 0.000 0.000 0.240 83 L C 1.817 178.494 176.870 -0.321 0.000 1.262 83 L CA -0.220 54.484 54.840 -0.225 0.000 1.058 83 L CB 0.132 42.080 42.059 -0.185 0.000 1.383 83 L HN 0.223 nan 8.230 nan 0.000 0.512 84 S N -0.091 115.534 115.700 -0.126 0.000 2.387 84 S HA -0.197 4.273 4.470 0.000 0.000 0.230 84 S C 1.963 176.397 174.600 -0.276 0.000 1.035 84 S CA 1.592 59.687 58.200 -0.174 0.000 1.014 84 S CB -0.320 62.908 63.200 0.048 0.000 0.836 84 S HN 0.669 nan 8.310 nan 0.000 0.466 85 H N -0.065 118.931 119.070 -0.124 0.000 2.545 85 H HA 0.147 4.703 4.556 0.000 0.000 0.282 85 H C 1.053 176.306 175.328 -0.126 0.000 1.020 85 H CA 0.648 56.634 56.048 -0.103 0.000 1.243 85 H CB -0.129 29.604 29.762 -0.049 0.000 1.377 85 H HN 0.161 nan 8.280 nan 0.000 0.581 86 R N 1.198 121.385 120.500 -0.522 0.000 2.427 86 R HA 0.056 4.397 4.340 0.000 0.000 0.262 86 R C 1.768 177.847 176.300 -0.368 0.000 0.943 86 R CA 0.217 56.105 56.100 -0.354 0.000 1.081 86 R CB -0.033 30.055 30.300 -0.353 0.000 1.166 86 R HN 0.592 nan 8.270 nan 0.000 0.534 87 E N 1.415 121.290 120.200 -0.542 0.000 2.108 87 E HA -0.264 4.086 4.350 0.000 0.000 0.203 87 E C 1.401 177.825 176.600 -0.293 0.000 1.022 87 E CA 1.503 57.477 56.400 -0.711 0.000 0.823 87 E CB 0.028 29.341 29.700 -0.644 0.000 0.744 87 E HN 0.300 nan 8.360 nan 0.000 0.456 88 N N 0.008 118.608 118.700 -0.167 0.000 2.120 88 N HA -0.153 4.587 4.740 0.000 0.000 0.188 88 N C 1.402 176.885 175.510 -0.044 0.000 1.024 88 N CA 1.514 54.524 53.050 -0.067 0.000 0.852 88 N CB -0.106 38.357 38.487 -0.040 0.000 1.003 88 N HN 0.267 nan 8.380 nan 0.000 0.424 89 D N 0.915 121.279 120.400 -0.060 0.000 2.144 89 D HA -0.049 4.591 4.640 0.000 0.000 0.200 89 D C 2.057 178.343 176.300 -0.023 0.000 0.978 89 D CA 0.519 54.499 54.000 -0.033 0.000 0.833 89 D CB -0.090 40.693 40.800 -0.029 0.000 0.961 89 D HN 0.361 nan 8.370 nan 0.000 0.470 90 I N 0.796 121.344 120.570 -0.037 0.000 2.252 90 I HA -0.215 3.955 4.170 0.000 0.000 0.245 90 I C 2.481 178.645 176.117 0.079 0.000 1.102 90 I CA 0.859 62.177 61.300 0.030 0.000 1.385 90 I CB -0.123 37.922 38.000 0.075 0.000 1.064 90 I HN -0.086 nan 8.210 nan 0.000 0.414 91 K N 1.228 121.677 120.400 0.081 0.000 2.057 91 K HA -0.176 4.144 4.320 0.000 0.000 0.207 91 K C 1.939 178.590 176.600 0.086 0.000 1.049 91 K CA 1.473 57.831 56.287 0.119 0.000 0.931 91 K CB -0.063 32.504 32.500 0.112 0.000 0.714 91 K HN 0.307 nan 8.250 nan 0.000 0.440 92 N N 0.105 118.833 118.700 0.047 0.000 2.166 92 N HA -0.147 4.593 4.740 0.000 0.000 0.186 92 N C 1.727 177.238 175.510 0.002 0.000 1.019 92 N CA 1.123 54.194 53.050 0.034 0.000 0.856 92 N CB -0.058 38.439 38.487 0.017 0.000 0.993 92 N HN 0.286 nan 8.380 nan 0.000 0.426 93 A N 1.461 124.267 122.820 -0.023 0.000 1.898 93 A HA -0.066 4.254 4.320 0.000 0.000 0.216 93 A C 2.210 179.719 177.584 -0.124 0.000 1.181 93 A CA 0.856 52.840 52.037 -0.089 0.000 0.620 93 A CB -0.517 18.429 19.000 -0.090 0.000 0.819 93 A HN 0.155 nan 8.150 nan 0.000 0.442 94 I N -0.036 120.504 120.570 -0.051 0.000 2.202 94 I HA -0.231 3.939 4.170 0.000 0.000 0.242 94 I C 2.014 178.118 176.117 -0.021 0.000 1.091 94 I CA 1.133 62.406 61.300 -0.045 0.000 1.368 94 I CB -0.417 37.651 38.000 0.113 0.000 1.058 94 I HN 0.266 nan 8.210 nan 0.000 0.410 95 N N 0.708 119.458 118.700 0.083 0.000 2.223 95 N HA -0.154 4.586 4.740 0.000 0.000 0.185 95 N C 1.745 177.275 175.510 0.033 0.000 1.016 95 N CA 1.044 54.191 53.050 0.162 0.000 0.863 95 N CB -0.310 38.324 38.487 0.244 0.000 0.983 95 N HN 0.231 nan 8.380 nan 0.000 0.429 96 L N 0.566 121.762 121.223 -0.045 0.000 2.072 96 L HA 0.080 4.420 4.340 0.000 0.000 0.205 96 L C 2.178 178.929 176.870 -0.198 0.000 1.079 96 L CA 1.295 56.087 54.840 -0.082 0.000 0.752 96 L CB -0.508 41.496 42.059 -0.092 0.000 0.906 96 L HN 0.102 nan 8.230 nan 0.000 0.436 97 M N -1.873 117.519 119.600 -0.347 0.000 2.159 97 M HA -0.216 4.264 4.480 0.000 0.000 0.263 97 M C 1.717 177.627 176.300 -0.651 0.000 1.063 97 M CA 1.924 56.908 55.300 -0.528 0.000 1.110 97 M CB -0.084 32.086 32.600 -0.717 0.000 1.374 97 M HN 0.264 nan 8.290 nan 0.000 0.411 98 F N -1.557 118.072 119.950 -0.534 0.000 2.188 98 F HA 0.029 4.556 4.527 0.000 0.000 0.289 98 F C 1.242 176.489 175.800 -0.922 0.000 1.082 98 F CA 1.138 58.547 58.000 -0.984 0.000 1.282 98 F CB -0.740 37.242 39.000 -1.696 0.000 1.060 98 F HN 0.192 nan 8.300 nan 0.000 0.493 99 W N -0.238 121.170 121.300 0.180 0.000 3.239 99 W HA 0.437 5.097 4.660 0.000 0.000 0.348 99 W C 1.547 178.095 176.519 0.049 0.000 1.183 99 W CA 0.098 57.503 57.345 0.100 0.000 1.819 99 W CB -0.464 29.048 29.460 0.087 0.000 1.091 99 W HN 0.143 nan 8.180 nan 0.000 0.629 100 G N 3.084 111.938 108.800 0.091 0.000 2.402 100 G HA2 -0.399 3.561 3.960 0.000 0.000 0.300 100 G HA3 -0.399 3.561 3.960 0.000 0.000 0.300 100 G C 0.667 175.618 174.900 0.084 0.000 0.987 100 G CA 0.559 45.691 45.100 0.054 0.000 0.881 100 G HN 0.582 nan 8.290 nan 0.000 0.512 101 I N 0.000 120.644 120.570 0.124 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.367 61.300 0.111 0.000 1.566 101 I CB 0.000 38.063 38.000 0.105 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494