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_C DATA FIRST_RESID 1 DATA SEQUENCE MQFKVYTYKR ESRYRLFVDV 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 0.068 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 Q N 1.191 120.939 119.800 -0.087 0.000 2.286 2 Q HA 0.150 4.490 4.340 -0.000 0.000 0.290 2 Q C -0.583 175.261 176.000 -0.260 0.000 1.049 2 Q CA 1.022 56.624 55.803 -0.336 0.000 0.923 2 Q CB 0.244 28.633 28.738 -0.583 0.000 1.183 2 Q HN 0.582 nan 8.270 nan 0.000 0.383 3 F N 0.427 120.388 119.950 0.018 0.000 2.794 3 F HA -0.285 4.242 4.527 -0.000 0.000 0.335 3 F C -0.169 175.580 175.800 -0.085 0.000 0.653 3 F CA 0.941 58.922 58.000 -0.032 0.000 1.266 3 F CB -1.540 37.437 39.000 -0.038 0.000 1.666 3 F HN 0.511 nan 8.300 nan 0.000 0.314 4 K N 0.828 121.237 120.400 0.014 0.000 2.130 4 K HA 0.663 4.983 4.320 -0.000 0.000 0.268 4 K C 0.008 176.357 176.600 -0.418 0.000 0.983 4 K CA -0.585 55.562 56.287 -0.233 0.000 0.893 4 K CB 2.714 35.009 32.500 -0.342 0.000 1.066 4 K HN 0.038 nan 8.250 nan 0.000 0.450 5 V N 2.708 122.318 119.914 -0.508 0.000 2.472 5 V HA 0.487 4.606 4.120 -0.000 0.000 0.290 5 V C -1.374 174.258 176.094 -0.771 0.000 1.037 5 V CA -0.213 61.788 62.300 -0.498 0.000 0.908 5 V CB 0.272 31.882 31.823 -0.356 0.000 0.985 5 V HN 0.624 nan 8.190 nan 0.000 0.454 6 Y N 1.952 121.896 120.300 -0.592 0.000 2.662 6 Y HA 0.753 5.303 4.550 -0.000 0.000 0.335 6 Y C 0.706 176.035 175.900 -0.953 0.000 1.066 6 Y CA -0.840 56.846 58.100 -0.689 0.000 1.116 6 Y CB 2.169 40.240 38.460 -0.648 0.000 1.308 6 Y HN 0.682 nan 8.280 nan 0.000 0.502 7 T N -0.084 114.225 114.554 -0.408 0.000 2.895 7 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 7 T C -1.230 173.381 174.700 -0.149 0.000 1.014 7 T CA -0.780 61.160 62.100 -0.267 0.000 1.037 7 T CB 0.454 69.281 68.868 -0.069 0.000 1.006 7 T HN 0.252 nan 8.240 nan 0.000 0.468 8 Y N 1.363 121.697 120.300 0.058 0.000 2.335 8 Y HA 0.244 4.794 4.550 -0.000 0.000 0.331 8 Y C 1.491 177.471 175.900 0.134 0.000 1.094 8 Y CA -0.203 58.053 58.100 0.259 0.000 1.253 8 Y CB 0.712 39.342 38.460 0.282 0.000 1.203 8 Y HN 0.527 nan 8.280 nan 0.000 0.508 9 K N 3.718 124.285 120.400 0.279 0.000 2.684 9 K HA 0.173 4.493 4.320 -0.000 0.000 0.215 9 K C -0.089 176.601 176.600 0.150 0.000 1.073 9 K CA -0.115 56.270 56.287 0.163 0.000 1.197 9 K CB 0.303 32.867 32.500 0.106 0.000 0.955 9 K HN 0.531 nan 8.250 nan 0.000 0.473 10 R N 1.422 122.037 120.500 0.192 0.000 2.566 10 R HA 0.071 4.411 4.340 -0.000 0.000 0.271 10 R C -1.352 174.995 176.300 0.078 0.000 1.071 10 R CA -0.664 55.510 56.100 0.122 0.000 0.915 10 R CB 1.296 31.677 30.300 0.134 0.000 1.228 10 R HN 0.180 nan 8.270 nan 0.000 0.449 11 E N 2.805 123.020 120.200 0.024 0.000 2.414 11 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 11 E C -0.808 175.737 176.600 -0.090 0.000 1.000 11 E CA -0.220 56.167 56.400 -0.022 0.000 0.914 11 E CB 0.933 30.623 29.700 -0.017 0.000 0.948 11 E HN 0.689 nan 8.360 nan 0.000 0.444 12 S N 2.143 117.744 115.700 -0.166 0.000 2.727 12 S HA 0.294 4.764 4.470 -0.000 0.000 0.278 12 S C 0.515 174.956 174.600 -0.264 0.000 1.186 12 S CA -0.963 57.081 58.200 -0.260 0.000 0.836 12 S CB 1.342 64.238 63.200 -0.507 0.000 1.186 12 S HN 0.668 nan 8.310 nan 0.000 0.499 13 R N -0.905 119.385 120.500 -0.351 0.000 2.115 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 13 R C -0.502 175.482 176.300 -0.526 0.000 1.100 13 R CA 1.107 56.921 56.100 -0.477 0.000 0.980 13 R CB -0.192 29.707 30.300 -0.669 0.000 0.875 13 R HN 0.641 nan 8.270 nan 0.000 0.445 14 Y N -2.605 117.615 120.300 -0.134 0.000 2.528 14 Y HA 0.429 4.979 4.550 -0.000 0.000 0.335 14 Y C 1.241 177.142 175.900 0.001 0.000 1.093 14 Y CA -0.452 57.649 58.100 0.002 0.000 1.134 14 Y CB 1.235 39.786 38.460 0.152 0.000 1.253 14 Y HN -0.173 nan 8.280 nan 0.000 0.478 15 R N 0.324 121.043 120.500 0.366 0.000 2.225 15 R HA 0.453 4.793 4.340 -0.000 0.000 0.194 15 R C -0.508 175.979 176.300 0.311 0.000 0.957 15 R CA 0.885 57.164 56.100 0.299 0.000 1.042 15 R CB -0.051 30.382 30.300 0.222 0.000 1.004 15 R HN 0.456 nan 8.270 nan 0.000 0.509 16 L N 0.236 121.593 121.223 0.224 0.000 2.350 16 L HA 0.856 5.196 4.340 -0.000 0.000 0.260 16 L C -1.149 175.730 176.870 0.015 0.000 1.015 16 L CA -2.147 52.616 54.840 -0.128 0.000 0.821 16 L CB 2.139 43.905 42.059 -0.489 0.000 1.370 16 L HN 0.454 nan 8.230 nan 0.000 0.416 17 F N -0.430 119.431 119.950 -0.148 0.000 2.654 17 F HA 0.796 5.323 4.527 -0.000 0.000 0.308 17 F C -1.250 174.486 175.800 -0.107 0.000 1.108 17 F CA -1.316 56.601 58.000 -0.139 0.000 0.957 17 F CB 0.936 39.802 39.000 -0.222 0.000 1.309 17 F HN 0.038 nan 8.300 nan 0.000 0.446 18 V N 1.964 122.003 119.914 0.208 0.000 2.394 18 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 18 V C -0.597 175.628 176.094 0.217 0.000 1.031 18 V CA -0.477 61.910 62.300 0.144 0.000 0.881 18 V CB 1.211 33.079 31.823 0.075 0.000 0.982 18 V HN 0.815 nan 8.190 nan 0.000 0.451 19 D N 4.033 124.581 120.400 0.247 0.000 2.339 19 D HA 0.138 4.778 4.640 -0.000 0.000 0.256 19 D C 0.665 176.969 176.300 0.006 0.000 1.214 19 D CA -0.022 54.080 54.000 0.170 0.000 0.877 19 D CB 1.785 42.752 40.800 0.277 0.000 1.111 19 D HN 0.446 nan 8.370 nan 0.000 0.478 20 V N 1.557 121.450 119.914 -0.034 0.000 3.427 20 V HA 0.248 4.368 4.120 -0.000 0.000 0.305 20 V C 0.625 176.630 176.094 -0.148 0.000 1.412 20 V CA -0.510 61.723 62.300 -0.112 0.000 1.086 20 V CB -0.534 31.296 31.823 0.012 0.000 0.964 20 V HN 0.495 nan 8.190 nan 0.000 0.439 21 Q N 1.442 121.171 119.800 -0.119 0.000 2.299 21 Q HA 0.413 4.753 4.340 -0.000 0.000 0.246 21 Q C 0.458 176.375 176.000 -0.139 0.000 0.935 21 Q CA 0.004 55.747 55.803 -0.100 0.000 0.887 21 Q CB 1.386 30.083 28.738 -0.068 0.000 1.223 21 Q HN 0.602 nan 8.270 nan 0.000 0.439 22 S N 2.007 117.645 115.700 -0.104 0.000 2.563 22 S HA -0.041 4.429 4.470 -0.000 0.000 0.284 22 S C 0.250 174.803 174.600 -0.079 0.000 1.331 22 S CA -0.244 57.898 58.200 -0.096 0.000 1.047 22 S CB 0.399 63.568 63.200 -0.052 0.000 0.859 22 S HN 0.725 nan 8.310 nan 0.000 0.514 23 D N 3.085 123.443 120.400 -0.071 0.000 2.347 23 D HA 0.040 4.680 4.640 -0.000 0.000 0.213 23 D C 1.383 177.666 176.300 -0.028 0.000 0.985 23 D CA 0.487 54.461 54.000 -0.044 0.000 0.879 23 D CB -0.015 40.767 40.800 -0.031 0.000 0.919 23 D HN 0.589 nan 8.370 nan 0.000 0.526 24 I N 0.421 120.975 120.570 -0.026 0.000 3.419 24 I HA -0.041 4.129 4.170 -0.000 0.000 0.286 24 I C -0.148 175.957 176.117 -0.020 0.000 1.268 24 I CA 0.326 61.615 61.300 -0.018 0.000 1.414 24 I CB 0.571 38.564 38.000 -0.012 0.000 1.074 24 I HN -0.248 nan 8.210 nan 0.000 0.457 25 I N 1.980 122.534 120.570 -0.027 0.000 2.330 25 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 25 I C -0.701 175.398 176.117 -0.030 0.000 1.025 25 I CA -0.261 61.023 61.300 -0.028 0.000 1.197 25 I CB 0.697 38.679 38.000 -0.030 0.000 1.358 25 I HN -0.038 nan 8.210 nan 0.000 0.467 26 D N 5.493 125.877 120.400 -0.026 0.000 2.317 26 D HA 0.201 4.841 4.640 -0.000 0.000 0.234 26 D C 1.147 177.430 176.300 -0.028 0.000 1.112 26 D CA -0.130 53.853 54.000 -0.028 0.000 0.840 26 D CB 2.060 42.846 40.800 -0.023 0.000 1.078 26 D HN 0.421 nan 8.370 nan 0.000 0.486 27 T N 2.356 116.891 114.554 -0.032 0.000 2.746 27 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 27 T C -0.107 174.577 174.700 -0.026 0.000 1.039 27 T CA 0.987 63.068 62.100 -0.030 0.000 1.142 27 T CB -0.276 68.570 68.868 -0.036 0.000 0.866 27 T HN 0.503 nan 8.240 nan 0.000 0.444 28 P HA 0.284 nan 4.420 nan 0.000 0.244 28 P C 1.678 178.956 177.300 -0.036 0.000 1.191 28 P CA 0.449 63.531 63.100 -0.030 0.000 0.829 28 P CB -0.252 31.433 31.700 -0.026 0.000 1.008 29 G N 0.525 109.306 108.800 -0.033 0.000 2.535 29 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 29 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 29 G C 0.989 175.862 174.900 -0.045 0.000 1.122 29 G CA 0.175 45.254 45.100 -0.036 0.000 0.769 29 G HN 0.272 nan 8.290 nan 0.000 0.549 30 R N -1.873 118.597 120.500 -0.051 0.000 2.950 30 R HA 0.793 5.133 4.340 -0.000 0.000 0.253 30 R C -1.231 175.024 176.300 -0.076 0.000 1.168 30 R CA -1.019 55.042 56.100 -0.065 0.000 1.014 30 R CB 1.449 31.716 30.300 -0.055 0.000 1.228 30 R HN 0.014 nan 8.270 nan 0.000 0.487 31 R N 0.723 121.165 120.500 -0.096 0.000 2.535 31 R HA 0.294 4.634 4.340 -0.000 0.000 0.274 31 R C -1.194 175.042 176.300 -0.108 0.000 1.090 31 R CA -0.493 55.548 56.100 -0.099 0.000 0.930 31 R CB 1.367 31.596 30.300 -0.120 0.000 1.223 31 R HN 0.423 nan 8.270 nan 0.000 0.441 32 M N 3.308 122.863 119.600 -0.075 0.000 2.219 32 M HA 0.329 4.809 4.480 -0.000 0.000 0.353 32 M C -0.647 175.614 176.300 -0.067 0.000 1.304 32 M CA -0.059 55.205 55.300 -0.060 0.000 1.115 32 M CB 0.951 33.534 32.600 -0.028 0.000 1.664 32 M HN 0.363 nan 8.290 nan 0.000 0.459 33 V N 5.092 124.955 119.914 -0.086 0.000 3.049 33 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 33 V C -0.685 175.390 176.094 -0.032 0.000 1.148 33 V CA -0.757 61.492 62.300 -0.085 0.000 0.990 33 V CB 3.174 34.784 31.823 -0.355 0.000 1.039 33 V HN 0.707 nan 8.190 nan 0.000 0.430 34 I N 5.851 126.439 120.570 0.030 0.000 2.410 34 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 34 I C -2.414 173.724 176.117 0.035 0.000 1.009 34 I CA -1.898 59.414 61.300 0.021 0.000 1.111 34 I CB 2.606 40.619 38.000 0.023 0.000 1.262 34 I HN 0.430 nan 8.210 nan 0.000 0.443 35 P HA 0.206 nan 4.420 nan 0.000 0.272 35 P C -1.020 176.130 177.300 -0.251 0.000 1.223 35 P CA -0.143 62.871 63.100 -0.143 0.000 0.784 35 P CB 1.204 32.575 31.700 -0.549 0.000 0.923 36 L N 1.341 122.481 121.223 -0.138 0.000 2.325 36 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 36 L C 0.424 177.402 176.870 0.179 0.000 1.023 36 L CA -0.846 53.997 54.840 0.004 0.000 0.811 36 L CB 1.766 43.808 42.059 -0.028 0.000 1.249 36 L HN 0.416 nan 8.230 nan 0.000 0.431 37 A N 1.342 124.346 122.820 0.306 0.000 2.413 37 A HA 0.583 4.903 4.320 -0.000 0.000 0.307 37 A C -0.423 177.352 177.584 0.318 0.000 1.087 37 A CA -0.522 51.753 52.037 0.398 0.000 0.750 37 A CB 1.841 21.017 19.000 0.294 0.000 1.296 37 A HN 0.570 nan 8.150 nan 0.000 0.423 38 S N 0.884 116.644 115.700 0.100 0.000 2.544 38 S HA 0.288 4.758 4.470 -0.000 0.000 0.290 38 S C 1.477 175.975 174.600 -0.169 0.000 1.276 38 S CA 0.154 58.173 58.200 -0.302 0.000 1.075 38 S CB 0.335 63.340 63.200 -0.325 0.000 0.849 38 S HN 1.735 nan 8.310 nan 0.000 0.494 39 A N 5.991 128.679 122.820 -0.221 0.000 2.076 39 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 39 A C 2.231 179.751 177.584 -0.107 0.000 1.160 39 A CA 1.431 53.392 52.037 -0.127 0.000 0.653 39 A CB -0.372 18.550 19.000 -0.131 0.000 0.801 39 A HN 0.943 nan 8.150 nan 0.000 0.455 40 R N -1.125 119.296 120.500 -0.132 0.000 2.115 40 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 40 R C 1.458 177.716 176.300 -0.070 0.000 1.111 40 R CA 0.921 56.964 56.100 -0.095 0.000 0.976 40 R CB -0.289 29.949 30.300 -0.103 0.000 0.870 40 R HN 0.377 nan 8.270 nan 0.000 0.445 41 L N 0.271 121.454 121.223 -0.066 0.000 2.265 41 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 41 L C 0.266 177.107 176.870 -0.048 0.000 1.117 41 L CA 1.315 56.129 54.840 -0.044 0.000 0.782 41 L CB -0.597 41.450 42.059 -0.020 0.000 0.914 41 L HN 0.028 nan 8.230 nan 0.000 0.441 42 L N -1.597 119.591 121.223 -0.059 0.000 2.346 42 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 42 L C 0.655 177.492 176.870 -0.056 0.000 1.007 42 L CA -0.194 54.603 54.840 -0.071 0.000 0.818 42 L CB 1.638 43.635 42.059 -0.104 0.000 1.284 42 L HN -0.002 nan 8.230 nan 0.000 0.424 43 S N -0.569 115.102 115.700 -0.049 0.000 2.624 43 S HA 0.175 4.645 4.470 -0.000 0.000 0.263 43 S C 0.468 175.052 174.600 -0.026 0.000 1.287 43 S CA -0.158 58.022 58.200 -0.033 0.000 0.990 43 S CB 0.596 63.780 63.200 -0.026 0.000 0.950 43 S HN 0.687 nan 8.310 nan 0.000 0.561 44 D N -0.585 119.806 120.400 -0.014 0.000 2.352 44 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 44 D C 1.005 177.308 176.300 0.005 0.000 1.055 44 D CA 0.219 54.218 54.000 -0.003 0.000 0.891 44 D CB -0.135 40.666 40.800 0.002 0.000 0.897 44 D HN 0.589 nan 8.370 nan 0.000 0.529 45 K N 0.157 120.557 120.400 -0.000 0.000 2.365 45 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 45 K C 0.114 176.723 176.600 0.016 0.000 1.042 45 K CA 0.095 56.386 56.287 0.007 0.000 0.987 45 K CB 0.523 33.023 32.500 0.001 0.000 0.779 45 K HN 0.108 nan 8.250 nan 0.000 0.484 46 V N 2.364 122.283 119.914 0.008 0.000 2.521 46 V HA -0.041 4.079 4.120 -0.000 0.000 0.286 46 V C 0.606 176.754 176.094 0.090 0.000 1.034 46 V CA -0.257 62.059 62.300 0.027 0.000 1.045 46 V CB 1.253 33.041 31.823 -0.059 0.000 0.974 46 V HN 0.188 nan 8.190 nan 0.000 0.480 47 S N 4.682 120.469 115.700 0.145 0.000 2.673 47 S HA -0.013 4.457 4.470 -0.000 0.000 0.308 47 S C 1.286 175.979 174.600 0.156 0.000 1.246 47 S CA 0.083 58.363 58.200 0.134 0.000 1.077 47 S CB -0.039 63.228 63.200 0.112 0.000 0.814 47 S HN 0.703 nan 8.310 nan 0.000 0.503 48 R N 3.173 123.725 120.500 0.088 0.000 2.297 48 R HA 0.085 4.425 4.340 -0.000 0.000 0.197 48 R C 1.726 178.051 176.300 0.042 0.000 0.943 48 R CA 0.628 56.774 56.100 0.076 0.000 1.038 48 R CB 0.142 30.474 30.300 0.053 0.000 0.957 48 R HN 0.699 nan 8.270 nan 0.000 0.484 49 E N 0.352 120.563 120.200 0.019 0.000 2.122 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 49 E C 1.459 178.012 176.600 -0.077 0.000 0.977 49 E CA 0.590 56.979 56.400 -0.018 0.000 0.820 49 E CB 0.185 29.876 29.700 -0.015 0.000 0.770 49 E HN 0.067 nan 8.360 nan 0.000 0.462 50 L N -0.530 120.614 121.223 -0.132 0.000 2.298 50 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 50 L C -0.023 176.529 176.870 -0.529 0.000 1.084 50 L CA 1.156 55.774 54.840 -0.370 0.000 0.816 50 L CB 0.416 42.181 42.059 -0.490 0.000 0.967 50 L HN -0.005 nan 8.230 nan 0.000 0.460 51 Y N 1.519 121.805 120.300 -0.025 0.000 2.658 51 Y HA 0.433 4.983 4.550 -0.000 0.000 0.362 51 Y C -2.214 173.678 175.900 -0.012 0.000 1.017 51 Y CA -3.273 54.816 58.100 -0.019 0.000 1.134 51 Y CB -0.284 38.167 38.460 -0.014 0.000 1.144 51 Y HN 0.069 nan 8.280 nan 0.000 0.655 52 P HA -0.005 nan 4.420 nan 0.000 0.267 52 P C -0.147 177.183 177.300 0.050 0.000 1.200 52 P CA 0.203 63.334 63.100 0.051 0.000 0.772 52 P CB 1.817 33.526 31.700 0.015 0.000 0.855 53 V N 3.569 123.496 119.914 0.021 0.000 2.407 53 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 53 V C 0.772 176.806 176.094 -0.100 0.000 1.037 53 V CA -0.423 61.856 62.300 -0.036 0.000 0.900 53 V CB 1.287 33.076 31.823 -0.057 0.000 0.983 53 V HN 0.450 nan 8.190 nan 0.000 0.459 54 V N 2.212 122.057 119.914 -0.115 0.000 2.919 54 V HA 0.710 4.829 4.120 -0.000 0.000 0.316 54 V C -0.870 175.103 176.094 -0.202 0.000 1.077 54 V CA -0.855 61.389 62.300 -0.094 0.000 0.977 54 V CB 1.962 33.785 31.823 -0.000 0.000 1.039 54 V HN 0.871 nan 8.190 nan 0.000 0.441 55 H N 2.570 121.747 119.070 0.177 0.000 2.505 55 H HA 0.798 5.354 4.556 -0.000 0.000 0.338 55 H C -0.759 174.689 175.328 0.199 0.000 1.057 55 H CA -0.388 55.784 56.048 0.207 0.000 1.202 55 H CB 1.657 31.500 29.762 0.136 0.000 1.466 55 H HN 0.712 nan 8.280 nan 0.000 0.499 56 I N 2.979 123.770 120.570 0.368 0.000 2.500 56 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 56 I C 0.764 177.042 176.117 0.269 0.000 1.063 56 I CA -0.344 61.089 61.300 0.221 0.000 1.062 56 I CB 1.638 39.654 38.000 0.027 0.000 1.223 56 I HN 0.926 nan 8.210 nan 0.000 0.435 57 G N 5.282 114.183 108.800 0.167 0.000 2.528 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.262 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.262 57 G C 0.042 175.030 174.900 0.147 0.000 1.200 57 G CA 0.449 45.635 45.100 0.143 0.000 0.951 57 G HN 0.684 nan 8.290 nan 0.000 0.566 58 D N 1.940 122.416 120.400 0.127 0.000 2.587 58 D HA 0.413 5.052 4.640 -0.000 0.000 0.233 58 D C 0.403 176.758 176.300 0.092 0.000 1.213 58 D CA 0.265 54.322 54.000 0.096 0.000 0.827 58 D CB -0.049 40.784 40.800 0.056 0.000 1.006 58 D HN 0.466 nan 8.370 nan 0.000 0.490 59 E N -0.810 119.473 120.200 0.138 0.000 2.312 59 E HA 0.489 4.839 4.350 -0.000 0.000 0.267 59 E C -0.786 175.811 176.600 -0.006 0.000 0.894 59 E CA -0.884 55.516 56.400 0.001 0.000 0.773 59 E CB 1.931 31.552 29.700 -0.131 0.000 1.241 59 E HN -0.151 nan 8.360 nan 0.000 0.432 60 S N 1.081 116.654 115.700 -0.213 0.000 2.541 60 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 60 S C -1.343 172.991 174.600 -0.444 0.000 1.196 60 S CA -0.652 57.407 58.200 -0.234 0.000 1.062 60 S CB 0.417 63.519 63.200 -0.164 0.000 1.009 60 S HN 0.297 nan 8.310 nan 0.000 0.502 61 W N 1.494 122.714 121.300 -0.134 0.000 2.936 61 W HA 0.547 5.207 4.660 -0.000 0.000 0.338 61 W C -0.090 176.383 176.519 -0.078 0.000 1.121 61 W CA -0.892 56.410 57.345 -0.072 0.000 1.209 61 W CB 0.902 30.334 29.460 -0.047 0.000 1.420 61 W HN 0.211 nan 8.180 nan 0.000 0.516 62 R N 2.344 122.958 120.500 0.190 0.000 2.346 62 R HA 0.483 4.823 4.340 -0.000 0.000 0.311 62 R C -0.455 175.925 176.300 0.134 0.000 0.983 62 R CA -0.939 55.231 56.100 0.117 0.000 0.880 62 R CB 1.529 31.865 30.300 0.059 0.000 1.100 62 R HN 0.558 nan 8.270 nan 0.000 0.453 63 M N 3.927 123.601 119.600 0.123 0.000 2.156 63 M HA 0.211 4.691 4.480 -0.000 0.000 0.345 63 M C 0.178 176.576 176.300 0.164 0.000 1.398 63 M CA -0.098 55.258 55.300 0.094 0.000 1.148 63 M CB 0.742 33.380 32.600 0.063 0.000 1.663 63 M HN 0.106 nan 8.290 nan 0.000 0.464 64 M N 3.378 123.028 119.600 0.083 0.000 3.436 64 M HA 0.102 4.582 4.480 -0.000 0.000 0.240 64 M C 1.167 177.543 176.300 0.126 0.000 1.469 64 M CA 0.249 55.645 55.300 0.161 0.000 1.622 64 M CB -1.313 31.268 32.600 -0.031 0.000 1.098 64 M HN 0.632 nan 8.290 nan 0.000 0.568 65 T N 0.528 115.138 114.554 0.093 0.000 2.653 65 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 65 T C 1.732 176.376 174.700 -0.094 0.000 1.035 65 T CA 2.506 64.553 62.100 -0.088 0.000 1.154 65 T CB -0.315 68.386 68.868 -0.279 0.000 0.862 65 T HN 0.711 nan 8.240 nan 0.000 0.441 66 T N -0.271 114.260 114.554 -0.038 0.000 3.155 66 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 66 T C 0.874 175.589 174.700 0.026 0.000 1.160 66 T CA 0.702 62.785 62.100 -0.029 0.000 1.075 66 T CB -0.104 68.793 68.868 0.050 0.000 0.921 66 T HN 0.257 nan 8.240 nan 0.000 0.533 67 D N 0.524 120.956 120.400 0.054 0.000 2.501 67 D HA 0.248 4.888 4.640 -0.000 0.000 0.226 67 D C 0.319 176.646 176.300 0.046 0.000 1.198 67 D CA -0.230 53.815 54.000 0.074 0.000 0.830 67 D CB 0.176 41.061 40.800 0.141 0.000 1.014 67 D HN 0.468 nan 8.370 nan 0.000 0.496 68 M N 1.399 121.004 119.600 0.010 0.000 2.246 68 M HA 0.158 4.638 4.480 -0.000 0.000 0.327 68 M C -0.482 175.828 176.300 0.017 0.000 1.090 68 M CA 0.684 55.988 55.300 0.006 0.000 1.087 68 M CB 0.442 33.044 32.600 0.004 0.000 1.587 68 M HN 0.063 nan 8.290 nan 0.000 0.444 69 A N 3.149 125.967 122.820 -0.003 0.000 2.612 69 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 69 A C -1.230 176.321 177.584 -0.055 0.000 1.075 69 A CA -0.666 51.364 52.037 -0.012 0.000 0.680 69 A CB 1.649 20.654 19.000 0.009 0.000 1.279 69 A HN 0.670 nan 8.150 nan 0.000 0.411 70 S N 0.244 115.916 115.700 -0.047 0.000 2.430 70 S HA 0.567 5.037 4.470 -0.000 0.000 0.289 70 S C -0.689 173.857 174.600 -0.091 0.000 1.143 70 S CA -0.285 57.874 58.200 -0.068 0.000 1.067 70 S CB 0.067 63.242 63.200 -0.041 0.000 0.964 70 S HN 0.892 nan 8.310 nan 0.000 0.485 71 V N 8.385 128.207 119.914 -0.153 0.000 2.555 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 71 V C -2.072 173.942 176.094 -0.133 0.000 1.038 71 V CA -2.050 60.147 62.300 -0.172 0.000 0.887 71 V CB 2.054 33.650 31.823 -0.378 0.000 0.991 71 V HN 0.728 nan 8.190 nan 0.000 0.434 72 P HA 0.072 nan 4.420 nan 0.000 0.271 72 P C 1.059 178.316 177.300 -0.070 0.000 1.216 72 P CA 0.087 63.150 63.100 -0.061 0.000 0.771 72 P CB 1.276 32.957 31.700 -0.032 0.000 0.864 73 V N 1.383 121.253 119.914 -0.073 0.000 2.568 73 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 73 V C 2.008 178.065 176.094 -0.060 0.000 1.072 73 V CA 2.293 64.542 62.300 -0.084 0.000 1.084 73 V CB -2.224 29.549 31.823 -0.082 0.000 0.676 73 V HN 0.612 nan 8.190 nan 0.000 0.469 74 S N -0.296 115.383 115.700 -0.035 0.000 2.555 74 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 74 S C 1.508 176.111 174.600 0.005 0.000 0.978 74 S CA 1.086 59.277 58.200 -0.015 0.000 0.934 74 S CB -0.024 63.171 63.200 -0.007 0.000 0.766 74 S HN 0.519 nan 8.310 nan 0.000 0.533 75 V N 0.857 120.780 119.914 0.014 0.000 3.660 75 V HA 0.356 4.476 4.120 -0.000 0.000 0.276 75 V C 0.652 176.806 176.094 0.100 0.000 1.317 75 V CA -0.039 62.302 62.300 0.067 0.000 1.097 75 V CB -0.365 31.512 31.823 0.091 0.000 0.863 75 V HN 0.481 nan 8.190 nan 0.000 0.438 76 I N 1.761 122.354 120.570 0.039 0.000 2.421 76 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 76 I C 1.364 177.460 176.117 -0.034 0.000 1.089 76 I CA 0.308 61.629 61.300 0.035 0.000 1.354 76 I CB 0.594 38.486 38.000 -0.180 0.000 1.413 76 I HN 0.247 nan 8.210 nan 0.000 0.513 77 G N 6.373 115.178 108.800 0.007 0.000 2.783 77 G HA2 0.169 4.129 3.960 -0.000 0.000 0.182 77 G HA3 0.169 4.129 3.960 -0.000 0.000 0.182 77 G C 0.030 174.971 174.900 0.069 0.000 1.516 77 G CA -0.435 44.680 45.100 0.025 0.000 1.079 77 G HN 0.537 nan 8.290 nan 0.000 0.573 78 E N 0.970 121.205 120.200 0.058 0.000 2.392 78 E HA 0.065 4.415 4.350 -0.000 0.000 0.264 78 E C -0.023 176.625 176.600 0.080 0.000 1.024 78 E CA -0.009 56.431 56.400 0.067 0.000 0.903 78 E CB 1.346 31.056 29.700 0.016 0.000 0.963 78 E HN 0.515 nan 8.360 nan 0.000 0.432 79 E N 1.850 122.085 120.200 0.060 0.000 2.324 79 E HA 0.075 4.424 4.350 -0.000 0.000 0.271 79 E C 0.031 176.521 176.600 -0.182 0.000 1.028 79 E CA -0.215 56.080 56.400 -0.175 0.000 0.890 79 E CB 0.792 30.412 29.700 -0.134 0.000 1.004 79 E HN 0.204 nan 8.360 nan 0.000 0.431 80 V N 3.475 123.224 119.914 -0.275 0.000 3.212 80 V HA 0.353 4.473 4.120 -0.000 0.000 0.244 80 V C 0.262 176.252 176.094 -0.173 0.000 1.151 80 V CA 0.935 63.116 62.300 -0.198 0.000 1.119 80 V CB 0.493 32.178 31.823 -0.231 0.000 0.838 80 V HN 0.758 nan 8.190 nan 0.000 0.470 81 A N -0.728 121.959 122.820 -0.222 0.000 2.566 81 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 81 A C -2.209 175.281 177.584 -0.156 0.000 1.071 81 A CA -0.352 51.598 52.037 -0.144 0.000 0.658 81 A CB 1.561 20.492 19.000 -0.114 0.000 1.285 81 A HN 0.036 nan 8.150 nan 0.000 0.427 82 D N 0.951 121.312 120.400 -0.064 0.000 2.505 82 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 82 D C -0.569 175.735 176.300 0.007 0.000 1.164 82 D CA -0.200 53.783 54.000 -0.029 0.000 0.870 82 D CB 1.210 42.016 40.800 0.009 0.000 1.160 82 D HN 0.383 nan 8.370 nan 0.000 0.549 83 L N 2.940 124.133 121.223 -0.050 0.000 2.848 83 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 83 L C 1.832 178.505 176.870 -0.329 0.000 1.232 83 L CA -0.212 54.489 54.840 -0.233 0.000 1.031 83 L CB 0.104 42.047 42.059 -0.194 0.000 1.338 83 L HN 0.225 nan 8.230 nan 0.000 0.509 84 S N -0.081 115.542 115.700 -0.127 0.000 2.387 84 S HA -0.202 4.268 4.470 -0.000 0.000 0.230 84 S C 1.953 176.389 174.600 -0.275 0.000 1.035 84 S CA 1.631 59.722 58.200 -0.182 0.000 1.014 84 S CB -0.335 62.889 63.200 0.041 0.000 0.836 84 S HN 0.666 nan 8.310 nan 0.000 0.466 85 H N -0.110 118.880 119.070 -0.134 0.000 2.545 85 H HA 0.152 4.708 4.556 -0.000 0.000 0.282 85 H C 1.061 176.309 175.328 -0.133 0.000 1.020 85 H CA 0.635 56.617 56.048 -0.111 0.000 1.243 85 H CB -0.128 29.600 29.762 -0.057 0.000 1.377 85 H HN 0.158 nan 8.280 nan 0.000 0.581 86 R N 1.215 121.404 120.500 -0.519 0.000 2.427 86 R HA 0.057 4.397 4.340 -0.000 0.000 0.262 86 R C 1.770 177.846 176.300 -0.372 0.000 0.943 86 R CA 0.207 56.091 56.100 -0.360 0.000 1.081 86 R CB -0.041 30.039 30.300 -0.368 0.000 1.166 86 R HN 0.595 nan 8.270 nan 0.000 0.534 87 E N 1.397 121.269 120.200 -0.546 0.000 2.108 87 E HA -0.262 4.087 4.350 -0.000 0.000 0.203 87 E C 1.395 177.821 176.600 -0.291 0.000 1.022 87 E CA 1.502 57.475 56.400 -0.713 0.000 0.823 87 E CB 0.026 29.339 29.700 -0.644 0.000 0.744 87 E HN 0.299 nan 8.360 nan 0.000 0.456 88 N N 0.017 118.616 118.700 -0.168 0.000 2.120 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 88 N C 1.399 176.881 175.510 -0.046 0.000 1.024 88 N CA 1.517 54.525 53.050 -0.069 0.000 0.852 88 N CB -0.107 38.355 38.487 -0.042 0.000 1.003 88 N HN 0.269 nan 8.380 nan 0.000 0.424 89 D N 0.902 121.263 120.400 -0.064 0.000 2.144 89 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 89 D C 2.067 178.350 176.300 -0.028 0.000 0.978 89 D CA 0.504 54.482 54.000 -0.037 0.000 0.833 89 D CB -0.090 40.690 40.800 -0.034 0.000 0.961 89 D HN 0.356 nan 8.370 nan 0.000 0.470 90 I N 0.818 121.363 120.570 -0.043 0.000 2.252 90 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 90 I C 2.482 178.643 176.117 0.072 0.000 1.102 90 I CA 0.879 62.193 61.300 0.023 0.000 1.385 90 I CB -0.134 37.908 38.000 0.070 0.000 1.064 90 I HN -0.084 nan 8.210 nan 0.000 0.414 91 K N 1.227 121.674 120.400 0.079 0.000 2.057 91 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 91 K C 1.941 178.591 176.600 0.082 0.000 1.049 91 K CA 1.503 57.859 56.287 0.115 0.000 0.931 91 K CB -0.069 32.497 32.500 0.109 0.000 0.714 91 K HN 0.309 nan 8.250 nan 0.000 0.440 92 N N 0.077 118.803 118.700 0.044 0.000 2.166 92 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 92 N C 1.732 177.241 175.510 -0.002 0.000 1.019 92 N CA 1.132 54.200 53.050 0.030 0.000 0.856 92 N CB -0.064 38.431 38.487 0.014 0.000 0.993 92 N HN 0.288 nan 8.380 nan 0.000 0.426 93 A N 1.472 124.276 122.820 -0.028 0.000 1.898 93 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 93 A C 2.213 179.719 177.584 -0.130 0.000 1.181 93 A CA 0.869 52.850 52.037 -0.095 0.000 0.620 93 A CB -0.529 18.411 19.000 -0.100 0.000 0.819 93 A HN 0.159 nan 8.150 nan 0.000 0.442 94 I N -0.041 120.494 120.570 -0.058 0.000 2.202 94 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 94 I C 2.016 178.116 176.117 -0.027 0.000 1.091 94 I CA 1.130 62.399 61.300 -0.053 0.000 1.368 94 I CB -0.409 37.654 38.000 0.104 0.000 1.058 94 I HN 0.270 nan 8.210 nan 0.000 0.410 95 N N 0.689 119.435 118.700 0.076 0.000 2.244 95 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 95 N C 1.745 177.272 175.510 0.028 0.000 1.016 95 N CA 1.036 54.180 53.050 0.156 0.000 0.866 95 N CB -0.306 38.328 38.487 0.245 0.000 0.980 95 N HN 0.228 nan 8.380 nan 0.000 0.430 96 L N 0.619 121.814 121.223 -0.048 0.000 2.072 96 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 96 L C 2.185 178.937 176.870 -0.198 0.000 1.079 96 L CA 1.313 56.104 54.840 -0.082 0.000 0.752 96 L CB -0.527 41.476 42.059 -0.093 0.000 0.906 96 L HN 0.102 nan 8.230 nan 0.000 0.436 97 M N -1.909 117.484 119.600 -0.345 0.000 2.159 97 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 97 M C 1.688 177.595 176.300 -0.655 0.000 1.063 97 M CA 1.915 56.900 55.300 -0.525 0.000 1.110 97 M CB -0.079 32.097 32.600 -0.708 0.000 1.374 97 M HN 0.264 nan 8.290 nan 0.000 0.411 98 F N -1.604 118.020 119.950 -0.543 0.000 2.243 98 F HA 0.042 4.569 4.527 -0.000 0.000 0.287 98 F C 1.232 176.473 175.800 -0.932 0.000 1.067 98 F CA 1.101 58.504 58.000 -0.994 0.000 1.304 98 F CB -0.722 37.249 39.000 -1.715 0.000 1.087 98 F HN 0.187 nan 8.300 nan 0.000 0.513 99 W N -0.229 121.179 121.300 0.179 0.000 3.239 99 W HA 0.434 5.094 4.660 -0.000 0.000 0.348 99 W C 1.552 178.100 176.519 0.049 0.000 1.183 99 W CA 0.105 57.509 57.345 0.098 0.000 1.819 99 W CB -0.452 29.060 29.460 0.086 0.000 1.091 99 W HN 0.143 nan 8.180 nan 0.000 0.629 100 G N 3.082 111.938 108.800 0.094 0.000 2.402 100 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.300 100 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.300 100 G C 0.663 175.615 174.900 0.086 0.000 0.987 100 G CA 0.554 45.687 45.100 0.056 0.000 0.881 100 G HN 0.580 nan 8.290 nan 0.000 0.512 101 I N 0.000 120.645 120.570 0.126 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 0.112 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