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 3k9r_1_C DATA FIRST_RESID 16 DATA SEQUENCE IEPQSDAHVL KSRLEWGEPA FTILDVRDRS TYNDGHIXGA XAXPIEDLVD DATA SEQUENCE RASSSLEKSR DIYVYGAGDE QTSQAVNLLR SAGFEHVSEL KGGLAAWKAI DATA SEQUENCE GGPTEL 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.119 176.117 0.003 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 17 E N 2.240 122.442 120.200 0.003 0.000 2.249 17 E HA 0.649 5.001 4.350 0.003 0.000 0.280 17 E C -0.847 175.756 176.600 0.006 0.000 1.016 17 E CA -0.758 55.644 56.400 0.004 0.000 0.830 17 E CB 0.224 29.926 29.700 0.003 0.000 1.081 17 E HN 0.525 nan 8.360 nan 0.000 0.395 18 P HA -0.192 nan 4.420 nan 0.000 0.217 18 P C -0.234 177.071 177.300 0.008 0.000 1.148 18 P CA 1.126 64.230 63.100 0.006 0.000 0.828 18 P CB 0.478 32.181 31.700 0.004 0.000 0.783 19 Q N 0.263 120.068 119.800 0.008 0.000 2.337 19 Q HA 0.350 4.692 4.340 0.003 0.000 0.264 19 Q C -0.550 175.458 176.000 0.013 0.000 1.007 19 Q CA -0.441 55.368 55.803 0.010 0.000 0.727 19 Q CB 1.990 30.733 28.738 0.008 0.000 1.256 19 Q HN 0.073 nan 8.270 nan 0.000 0.467 20 S N 0.781 116.491 115.700 0.017 0.000 2.541 20 S HA 0.341 4.812 4.470 0.003 0.000 0.283 20 S C -0.415 174.205 174.600 0.035 0.000 1.196 20 S CA -0.849 57.365 58.200 0.022 0.000 1.062 20 S CB 1.700 64.913 63.200 0.021 0.000 1.009 20 S HN 0.547 nan 8.310 nan 0.000 0.502 21 D N 1.202 121.628 120.400 0.045 0.000 2.350 21 D HA 0.512 5.154 4.640 0.003 0.000 0.249 21 D C 1.231 177.598 176.300 0.112 0.000 1.119 21 D CA 0.109 54.158 54.000 0.082 0.000 0.886 21 D CB 1.065 41.907 40.800 0.070 0.000 1.195 21 D HN 0.619 nan 8.370 nan 0.000 0.437 22 A N 3.246 126.143 122.820 0.130 0.000 1.948 22 A HA -0.267 4.054 4.320 0.003 0.000 0.220 22 A C 1.655 179.260 177.584 0.035 0.000 1.177 22 A CA 1.737 53.806 52.037 0.054 0.000 0.636 22 A CB -0.931 18.063 19.000 -0.010 0.000 0.815 22 A HN 0.820 nan 8.150 nan 0.000 0.449 23 H N -0.619 118.452 119.070 0.001 0.000 2.353 23 H HA -0.060 4.498 4.556 0.003 0.000 0.300 23 H C 2.068 177.393 175.328 -0.006 0.000 1.090 23 H CA 1.512 57.560 56.048 -0.001 0.000 1.327 23 H CB -0.605 29.156 29.762 -0.003 0.000 1.383 23 H HN 0.272 nan 8.280 nan 0.000 0.508 24 V N 0.616 120.609 119.914 0.131 0.000 2.295 24 V HA -0.223 3.899 4.120 0.003 0.000 0.246 24 V C 2.429 178.537 176.094 0.023 0.000 1.049 24 V CA 1.686 64.020 62.300 0.058 0.000 1.024 24 V CB -0.755 31.091 31.823 0.038 0.000 0.648 24 V HN 0.272 nan 8.190 nan 0.000 0.447 25 L N 0.470 121.705 121.223 0.020 0.000 2.083 25 L HA -0.139 4.203 4.340 0.003 0.000 0.209 25 L C 2.406 179.260 176.870 -0.026 0.000 1.083 25 L CA 2.146 56.983 54.840 -0.004 0.000 0.752 25 L CB -0.844 41.222 42.059 0.011 0.000 0.899 25 L HN 0.287 nan 8.230 nan 0.000 0.433 26 K N -1.102 119.290 120.400 -0.013 0.000 2.147 26 K HA -0.135 4.187 4.320 0.003 0.000 0.205 26 K C 1.964 178.541 176.600 -0.040 0.000 1.049 26 K CA 1.531 57.803 56.287 -0.026 0.000 0.936 26 K CB -0.061 32.422 32.500 -0.028 0.000 0.722 26 K HN 0.395 nan 8.250 nan 0.000 0.446 27 S N 0.337 116.023 115.700 -0.022 0.000 2.428 27 S HA -0.005 4.467 4.470 0.003 0.000 0.230 27 S C 1.658 176.220 174.600 -0.064 0.000 1.014 27 S CA 0.726 58.910 58.200 -0.028 0.000 0.957 27 S CB -0.059 63.139 63.200 -0.002 0.000 0.784 27 S HN 0.337 nan 8.310 nan 0.000 0.499 28 R N 0.368 120.818 120.500 -0.083 0.000 2.153 28 R HA 0.181 4.523 4.340 0.003 0.000 0.218 28 R C 0.286 176.453 176.300 -0.222 0.000 1.072 28 R CA 0.194 56.221 56.100 -0.122 0.000 0.990 28 R CB -0.210 30.029 30.300 -0.103 0.000 0.889 28 R HN 0.324 nan 8.270 nan 0.000 0.452 29 L N 0.880 121.943 121.223 -0.266 0.000 2.514 29 L HA -0.052 4.290 4.340 0.003 0.000 0.280 29 L C 1.780 178.389 176.870 -0.435 0.000 1.223 29 L CA 0.470 55.007 54.840 -0.504 0.000 0.864 29 L CB 0.611 42.421 42.059 -0.414 0.000 1.118 29 L HN 0.331 nan 8.230 nan 0.000 0.494 30 E N 3.202 123.031 120.200 -0.619 0.000 2.290 30 E HA 0.005 4.357 4.350 0.003 0.000 0.197 30 E C 0.121 176.653 176.600 -0.113 0.000 0.948 30 E CA 0.005 56.232 56.400 -0.288 0.000 0.895 30 E CB -0.028 29.538 29.700 -0.224 0.000 0.865 30 E HN 0.670 nan 8.360 nan 0.000 0.486 31 W N -0.811 120.499 121.300 0.017 0.000 2.213 31 W HA 0.697 5.359 4.660 0.003 0.000 0.356 31 W C 0.562 177.095 176.519 0.023 0.000 1.273 31 W CA -0.592 56.764 57.345 0.018 0.000 1.391 31 W CB 0.575 30.044 29.460 0.015 0.000 1.187 31 W HN 0.353 nan 8.180 nan 0.000 0.649 32 G N -0.538 108.475 108.800 0.355 0.000 2.489 32 G HA2 0.386 4.348 3.960 0.003 0.000 0.305 32 G HA3 0.386 4.348 3.960 0.003 0.000 0.305 32 G C -1.561 173.438 174.900 0.165 0.000 1.311 32 G CA -1.111 44.132 45.100 0.238 0.000 0.813 32 G HN 0.601 nan 8.290 nan 0.000 0.480 33 E N 0.014 120.296 120.200 0.137 0.000 2.280 33 E HA 0.452 4.804 4.350 0.003 0.000 0.261 33 E C -2.020 174.651 176.600 0.117 0.000 1.088 33 E CA -1.224 55.240 56.400 0.107 0.000 0.915 33 E CB 0.456 30.216 29.700 0.100 0.000 1.141 33 E HN 0.213 nan 8.360 nan 0.000 0.433 34 P HA 0.036 nan 4.420 nan 0.000 0.269 34 P C -1.024 176.368 177.300 0.153 0.000 1.217 34 P CA -0.019 63.135 63.100 0.090 0.000 0.783 34 P CB 0.389 32.112 31.700 0.039 0.000 0.898 35 A N 1.773 124.656 122.820 0.106 0.000 2.406 35 A HA 0.506 4.828 4.320 0.003 0.000 0.243 35 A C -0.157 177.524 177.584 0.161 0.000 1.082 35 A CA 0.023 52.100 52.037 0.067 0.000 0.786 35 A CB -0.498 18.488 19.000 -0.023 0.000 1.029 35 A HN 0.543 nan 8.150 nan 0.000 0.495 36 F N -1.646 118.369 119.950 0.109 0.000 2.613 36 F HA 0.833 5.361 4.527 0.003 0.000 0.314 36 F C -0.371 175.516 175.800 0.145 0.000 1.075 36 F CA -0.741 57.354 58.000 0.159 0.000 0.945 36 F CB 1.576 40.761 39.000 0.308 0.000 1.310 36 F HN 0.391 nan 8.300 nan 0.000 0.467 37 T N 2.847 117.582 114.554 0.301 0.000 2.916 37 T HA 0.578 4.930 4.350 0.003 0.000 0.298 37 T C -0.777 174.098 174.700 0.292 0.000 1.031 37 T CA -0.479 61.720 62.100 0.165 0.000 0.993 37 T CB 1.645 70.543 68.868 0.050 0.000 1.045 37 T HN 0.595 nan 8.240 nan 0.000 0.454 38 I N 3.336 124.053 120.570 0.245 0.000 2.339 38 I HA 0.380 4.552 4.170 0.003 0.000 0.290 38 I C -1.043 175.135 176.117 0.101 0.000 0.994 38 I CA -0.888 60.551 61.300 0.232 0.000 1.191 38 I CB 1.220 39.351 38.000 0.218 0.000 1.343 38 I HN 0.219 nan 8.210 nan 0.000 0.458 39 L N 6.218 127.459 121.223 0.030 0.000 2.313 39 L HA 0.384 4.726 4.340 0.003 0.000 0.283 39 L C -0.206 176.473 176.870 -0.318 0.000 1.013 39 L CA -0.190 54.580 54.840 -0.118 0.000 0.816 39 L CB 1.261 43.236 42.059 -0.140 0.000 1.236 39 L HN 0.440 nan 8.230 nan 0.000 0.419 40 D N 2.480 122.628 120.400 -0.420 0.000 2.412 40 D HA 0.166 4.808 4.640 0.003 0.000 0.224 40 D C 0.733 176.781 176.300 -0.420 0.000 1.093 40 D CA -0.244 53.303 54.000 -0.755 0.000 0.850 40 D CB 1.618 42.180 40.800 -0.397 0.000 1.046 40 D HN 0.334 nan 8.370 nan 0.000 0.507 41 V N 2.040 121.731 119.914 -0.373 0.000 3.646 41 V HA 0.294 4.416 4.120 0.003 0.000 0.277 41 V C 0.856 176.862 176.094 -0.147 0.000 1.274 41 V CA -0.136 62.034 62.300 -0.216 0.000 1.164 41 V CB -0.776 30.950 31.823 -0.162 0.000 0.926 41 V HN 0.195 nan 8.190 nan 0.000 0.442 42 R N 2.245 122.664 120.500 -0.134 0.000 2.652 42 R HA 0.283 4.625 4.340 0.003 0.000 0.271 42 R C 0.311 176.585 176.300 -0.042 0.000 1.129 42 R CA 0.036 56.108 56.100 -0.046 0.000 1.200 42 R CB 0.139 30.449 30.300 0.016 0.000 1.146 42 R HN 0.606 nan 8.270 nan 0.000 0.581 43 D N 0.368 120.762 120.400 -0.011 0.000 2.368 43 D HA -0.053 4.589 4.640 0.003 0.000 0.240 43 D C 0.635 176.941 176.300 0.010 0.000 1.169 43 D CA -0.308 53.683 54.000 -0.015 0.000 0.906 43 D CB 0.720 41.520 40.800 0.000 0.000 1.187 43 D HN 0.347 nan 8.370 nan 0.000 0.435 44 R N 1.080 121.570 120.500 -0.018 0.000 2.091 44 R HA -0.188 4.154 4.340 0.003 0.000 0.238 44 R C 2.205 178.568 176.300 0.105 0.000 1.136 44 R CA 2.021 58.125 56.100 0.007 0.000 0.959 44 R CB -0.922 29.351 30.300 -0.044 0.000 0.856 44 R HN 0.513 nan 8.270 nan 0.000 0.437 45 S N -1.224 114.517 115.700 0.068 0.000 2.370 45 S HA -0.145 4.327 4.470 0.003 0.000 0.226 45 S C 1.705 176.364 174.600 0.098 0.000 1.033 45 S CA 1.909 60.154 58.200 0.075 0.000 1.011 45 S CB -0.459 62.769 63.200 0.047 0.000 0.852 45 S HN 0.587 nan 8.310 nan 0.000 0.457 46 T N 0.349 114.961 114.554 0.098 0.000 2.777 46 T HA -0.088 4.263 4.350 0.003 0.000 0.266 46 T C 1.431 176.230 174.700 0.165 0.000 1.040 46 T CA 1.537 63.703 62.100 0.108 0.000 1.141 46 T CB -0.580 68.343 68.868 0.093 0.000 0.868 46 T HN 0.642 nan 8.240 nan 0.000 0.444 47 Y N 2.817 123.144 120.300 0.044 0.000 2.165 47 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 47 Y C 2.175 178.184 175.900 0.180 0.000 1.155 47 Y CA 1.408 59.548 58.100 0.066 0.000 1.164 47 Y CB -0.450 37.960 38.460 -0.084 0.000 0.978 47 Y HN 0.122 nan 8.280 nan 0.000 0.513 48 N N 0.506 119.345 118.700 0.231 0.000 2.223 48 N HA -0.171 4.571 4.740 0.003 0.000 0.185 48 N C 1.137 176.691 175.510 0.072 0.000 1.016 48 N CA 1.565 54.701 53.050 0.143 0.000 0.863 48 N CB -0.451 38.120 38.487 0.140 0.000 0.983 48 N HN 0.501 nan 8.380 nan 0.000 0.429 49 D N -0.255 120.186 120.400 0.068 0.000 2.312 49 D HA 0.115 4.756 4.640 0.003 0.000 0.211 49 D C 0.704 177.005 176.300 0.003 0.000 0.964 49 D CA 0.682 54.703 54.000 0.035 0.000 0.877 49 D CB 0.266 41.092 40.800 0.043 0.000 0.924 49 D HN 0.273 nan 8.370 nan 0.000 0.515 50 G N 0.666 109.463 108.800 -0.005 0.000 2.146 50 G HA2 0.265 4.227 3.960 0.003 0.000 0.261 50 G HA3 0.265 4.227 3.960 0.003 0.000 0.261 50 G C -1.076 173.799 174.900 -0.041 0.000 1.745 50 G CA -0.926 44.121 45.100 -0.089 0.000 0.905 50 G HN 0.202 nan 8.290 nan 0.000 0.746 51 H N 1.152 120.140 119.070 -0.136 0.000 2.990 51 H HA 0.648 5.205 4.556 0.002 0.000 0.343 51 H C -0.142 175.150 175.328 -0.061 0.000 1.270 51 H CA -0.957 55.054 56.048 -0.062 0.000 1.118 51 H CB 1.231 30.858 29.762 -0.225 0.000 1.861 51 H HN 0.462 nan 8.280 nan 0.000 0.544 60 I N 1.079 121.597 120.570 -0.087 0.000 2.181 60 I HA -0.299 3.873 4.170 0.003 0.000 0.247 60 I C 2.086 178.170 176.117 -0.056 0.000 1.081 60 I CA 2.066 63.324 61.300 -0.070 0.000 1.340 60 I CB 0.136 38.105 38.000 -0.052 0.000 1.036 60 I HN 0.673 nan 8.210 nan 0.000 0.417 61 E N 0.282 120.452 120.200 -0.050 0.000 2.147 61 E HA -0.289 4.063 4.350 0.003 0.000 0.199 61 E C 0.537 177.114 176.600 -0.039 0.000 1.005 61 E CA 1.919 58.295 56.400 -0.039 0.000 0.810 61 E CB -0.083 29.595 29.700 -0.037 0.000 0.736 61 E HN 0.782 nan 8.360 nan 0.000 0.460 62 D N -0.999 119.370 120.400 -0.051 0.000 2.599 62 D HA 0.028 4.670 4.640 0.003 0.000 0.249 62 D C 1.157 177.424 176.300 -0.057 0.000 1.313 62 D CA -0.294 53.678 54.000 -0.046 0.000 0.815 62 D CB 0.135 40.907 40.800 -0.047 0.000 1.077 62 D HN 0.100 nan 8.370 nan 0.000 0.492 63 L N 0.681 121.862 121.223 -0.070 0.000 1.971 63 L HA -0.203 4.139 4.340 0.003 0.000 0.215 63 L C 1.850 178.675 176.870 -0.075 0.000 1.072 63 L CA 1.873 56.657 54.840 -0.093 0.000 0.758 63 L CB -0.612 41.384 42.059 -0.106 0.000 0.889 63 L HN 0.079 nan 8.230 nan 0.000 0.433 64 V N 0.244 120.136 119.914 -0.037 0.000 2.252 64 V HA -0.353 3.769 4.120 0.003 0.000 0.249 64 V C 2.409 178.535 176.094 0.052 0.000 1.056 64 V CA 2.144 64.458 62.300 0.024 0.000 1.022 64 V CB -0.990 30.862 31.823 0.048 0.000 0.641 64 V HN 0.514 nan 8.190 nan 0.000 0.445 65 D N -0.266 120.146 120.400 0.020 0.000 2.084 65 D HA -0.138 4.504 4.640 0.003 0.000 0.194 65 D C 2.441 178.751 176.300 0.017 0.000 0.990 65 D CA 1.117 55.129 54.000 0.021 0.000 0.826 65 D CB -0.316 40.484 40.800 0.001 0.000 0.971 65 D HN 0.269 nan 8.370 nan 0.000 0.453 66 R N 0.767 121.259 120.500 -0.015 0.000 2.096 66 R HA 0.003 4.345 4.340 0.003 0.000 0.235 66 R C 2.147 178.437 176.300 -0.016 0.000 1.127 66 R CA 0.964 57.047 56.100 -0.029 0.000 0.968 66 R CB -0.855 29.405 30.300 -0.066 0.000 0.861 66 R HN 0.153 nan 8.270 nan 0.000 0.440 67 A N 0.594 123.398 122.820 -0.026 0.000 1.897 67 A HA -0.078 4.244 4.320 0.003 0.000 0.215 67 A C 2.364 180.077 177.584 0.214 0.000 1.181 67 A CA 1.586 53.603 52.037 -0.033 0.000 0.620 67 A CB -0.413 18.407 19.000 -0.300 0.000 0.821 67 A HN 0.257 nan 8.150 nan 0.000 0.443 68 S N 0.490 116.362 115.700 0.287 0.000 2.399 68 S HA -0.141 4.331 4.470 0.003 0.000 0.231 68 S C 2.276 176.950 174.600 0.124 0.000 1.022 68 S CA 1.657 60.022 58.200 0.275 0.000 0.983 68 S CB -0.339 62.959 63.200 0.163 0.000 0.803 68 S HN 0.879 nan 8.310 nan 0.000 0.480 69 S N 1.447 117.194 115.700 0.078 0.000 2.446 69 S HA 0.002 4.474 4.470 0.003 0.000 0.225 69 S C 1.788 176.410 174.600 0.036 0.000 1.016 69 S CA 0.940 59.163 58.200 0.039 0.000 0.943 69 S CB -0.266 62.945 63.200 0.018 0.000 0.786 69 S HN 0.559 nan 8.310 nan 0.000 0.508 70 S N -0.216 115.512 115.700 0.046 0.000 2.502 70 S HA 0.429 4.901 4.470 0.003 0.000 0.215 70 S C 0.202 174.833 174.600 0.052 0.000 1.009 70 S CA -0.449 57.770 58.200 0.032 0.000 0.908 70 S CB -0.211 62.992 63.200 0.006 0.000 0.801 70 S HN 0.264 nan 8.310 nan 0.000 0.505 71 L N 1.612 122.898 121.223 0.105 0.000 2.279 71 L HA 0.663 5.005 4.340 0.003 0.000 0.262 71 L C -0.566 176.396 176.870 0.154 0.000 1.019 71 L CA -0.851 54.072 54.840 0.138 0.000 0.823 71 L CB 1.528 43.698 42.059 0.186 0.000 1.358 71 L HN 0.109 nan 8.230 nan 0.000 0.432 72 E N 0.360 120.638 120.200 0.130 0.000 2.313 72 E HA 0.277 4.629 4.350 0.003 0.000 0.272 72 E C 0.226 176.872 176.600 0.078 0.000 1.038 72 E CA -0.517 55.925 56.400 0.069 0.000 0.863 72 E CB 0.704 30.438 29.700 0.056 0.000 1.060 72 E HN 0.175 nan 8.360 nan 0.000 0.402 73 K N 0.778 121.108 120.400 -0.117 0.000 2.442 73 K HA -0.075 4.247 4.320 0.003 0.000 0.198 73 K C 1.294 177.882 176.600 -0.021 0.000 1.044 73 K CA 0.892 56.987 56.287 -0.320 0.000 0.948 73 K CB -0.179 32.064 32.500 -0.428 0.000 0.762 73 K HN 0.552 nan 8.250 nan 0.000 0.472 74 S N -0.162 115.582 115.700 0.073 0.000 2.535 74 S HA 0.077 4.549 4.470 0.003 0.000 0.214 74 S C 0.863 175.623 174.600 0.267 0.000 0.980 74 S CA -0.472 57.842 58.200 0.190 0.000 0.907 74 S CB 0.064 63.354 63.200 0.151 0.000 0.790 74 S HN 0.027 nan 8.310 nan 0.000 0.510 75 R N 3.241 123.868 120.500 0.211 0.000 2.537 75 R HA 0.074 4.416 4.340 0.003 0.000 0.281 75 R C -0.739 175.657 176.300 0.161 0.000 0.988 75 R CA 0.055 56.256 56.100 0.168 0.000 1.077 75 R CB -0.451 29.943 30.300 0.157 0.000 0.932 75 R HN 0.197 nan 8.270 nan 0.000 0.409 76 D N 4.520 124.980 120.400 0.100 0.000 2.367 76 D HA 0.097 4.739 4.640 0.003 0.000 0.255 76 D C -0.385 175.894 176.300 -0.035 0.000 1.300 76 D CA 0.122 54.134 54.000 0.020 0.000 0.959 76 D CB -0.080 40.747 40.800 0.045 0.000 1.064 76 D HN 0.452 nan 8.370 nan 0.000 0.509 77 I N 3.690 124.182 120.570 -0.130 0.000 2.392 77 I HA 0.243 4.415 4.170 0.003 0.000 0.295 77 I C -0.606 175.300 176.117 -0.352 0.000 0.985 77 I CA -0.920 60.293 61.300 -0.145 0.000 1.221 77 I CB 1.051 38.980 38.000 -0.119 0.000 1.366 77 I HN 0.271 nan 8.210 nan 0.000 0.467 78 Y N 4.714 125.060 120.300 0.076 0.000 2.350 78 Y HA 0.577 5.129 4.550 0.003 0.000 0.338 78 Y C -0.232 175.698 175.900 0.051 0.000 0.961 78 Y CA -0.760 57.380 58.100 0.067 0.000 1.100 78 Y CB 1.896 40.400 38.460 0.074 0.000 1.179 78 Y HN 0.140 nan 8.280 nan 0.000 0.454 79 V N 4.302 124.317 119.914 0.167 0.000 2.769 79 V HA 0.570 4.692 4.120 0.003 0.000 0.312 79 V C -1.284 174.915 176.094 0.174 0.000 1.061 79 V CA -1.191 61.161 62.300 0.086 0.000 0.931 79 V CB 1.995 33.806 31.823 -0.020 0.000 1.010 79 V HN 0.638 nan 8.190 nan 0.000 0.433 80 Y N 1.035 121.334 120.300 -0.002 0.000 2.482 80 Y HA 0.915 5.466 4.550 0.003 0.000 0.334 80 Y C -0.228 175.673 175.900 0.001 0.000 1.091 80 Y CA -0.483 57.616 58.100 -0.002 0.000 1.027 80 Y CB 1.574 40.019 38.460 -0.025 0.000 1.306 80 Y HN 0.798 nan 8.280 nan 0.000 0.446 81 G N 0.634 109.502 108.800 0.115 0.000 3.211 81 G HA2 0.623 4.585 3.960 0.003 0.000 0.262 81 G HA3 0.623 4.585 3.960 0.003 0.000 0.262 81 G C -1.334 173.635 174.900 0.116 0.000 1.352 81 G CA -0.917 44.204 45.100 0.034 0.000 1.004 81 G HN 1.177 nan 8.290 nan 0.000 0.559 82 A N -0.262 122.600 122.820 0.069 0.000 2.922 82 A HA 0.692 5.014 4.320 0.003 0.000 0.298 82 A C 0.801 178.421 177.584 0.060 0.000 1.588 82 A CA 0.570 52.653 52.037 0.076 0.000 1.288 82 A CB -1.077 17.957 19.000 0.055 0.000 1.130 82 A HN 2.450 nan 8.150 nan 0.000 0.557 83 G N 1.113 109.955 108.800 0.070 0.000 2.576 83 G HA2 -0.044 3.918 3.960 0.003 0.000 0.686 83 G HA3 -0.044 3.918 3.960 0.003 0.000 0.686 83 G C -0.101 174.831 174.900 0.054 0.000 1.242 83 G CA -0.208 44.925 45.100 0.054 0.000 0.819 83 G HN 0.299 nan 8.290 nan 0.000 0.655 84 D N 0.015 120.444 120.400 0.048 0.000 2.218 84 D HA -0.073 4.569 4.640 0.003 0.000 0.204 84 D C 2.148 178.470 176.300 0.036 0.000 0.976 84 D CA 1.268 55.295 54.000 0.046 0.000 0.853 84 D CB 0.246 41.071 40.800 0.040 0.000 0.939 84 D HN 0.490 nan 8.370 nan 0.000 0.481 85 E N 0.641 120.859 120.200 0.029 0.000 2.047 85 E HA -0.153 4.199 4.350 0.003 0.000 0.191 85 E C 2.001 178.612 176.600 0.018 0.000 0.987 85 E CA 0.523 56.936 56.400 0.021 0.000 0.799 85 E CB -0.200 29.511 29.700 0.018 0.000 0.752 85 E HN 0.420 nan 8.360 nan 0.000 0.449 86 Q N 0.080 119.892 119.800 0.020 0.000 2.167 86 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 86 Q C 1.837 177.842 176.000 0.009 0.000 0.970 86 Q CA 1.540 57.349 55.803 0.010 0.000 0.855 86 Q CB 0.095 28.840 28.738 0.010 0.000 0.911 86 Q HN 0.131 nan 8.270 nan 0.000 0.438 87 T N -0.435 114.136 114.554 0.028 0.000 2.777 87 T HA -0.122 4.230 4.350 0.003 0.000 0.266 87 T C 1.822 176.536 174.700 0.023 0.000 1.040 87 T CA 1.325 63.446 62.100 0.035 0.000 1.141 87 T CB -0.260 68.650 68.868 0.071 0.000 0.868 87 T HN 0.243 nan 8.240 nan 0.000 0.444 88 S N 0.553 116.268 115.700 0.024 0.000 2.383 88 S HA -0.141 4.331 4.470 0.003 0.000 0.227 88 S C 2.180 176.785 174.600 0.008 0.000 1.026 88 S CA 1.492 59.703 58.200 0.019 0.000 0.981 88 S CB -0.322 62.891 63.200 0.021 0.000 0.818 88 S HN 0.582 nan 8.310 nan 0.000 0.472 89 Q N 0.318 120.120 119.800 0.003 0.000 2.084 89 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 89 Q C 2.169 178.161 176.000 -0.015 0.000 0.978 89 Q CA 1.548 57.349 55.803 -0.004 0.000 0.844 89 Q CB -0.510 28.224 28.738 -0.007 0.000 0.898 89 Q HN 0.649 nan 8.270 nan 0.000 0.426 90 A N 0.079 122.884 122.820 -0.025 0.000 1.902 90 A HA -0.135 4.187 4.320 0.003 0.000 0.217 90 A C 2.221 179.777 177.584 -0.046 0.000 1.181 90 A CA 1.552 53.560 52.037 -0.048 0.000 0.623 90 A CB -0.751 18.210 19.000 -0.065 0.000 0.818 90 A HN 0.317 nan 8.150 nan 0.000 0.443 91 V N 1.047 120.947 119.914 -0.024 0.000 2.343 91 V HA -0.267 3.855 4.120 0.003 0.000 0.247 91 V C 2.303 178.394 176.094 -0.004 0.000 1.051 91 V CA 2.153 64.444 62.300 -0.015 0.000 1.036 91 V CB -0.945 30.881 31.823 0.005 0.000 0.654 91 V HN 0.567 nan 8.190 nan 0.000 0.451 92 N N 0.211 118.912 118.700 0.000 0.000 2.106 92 N HA -0.081 4.661 4.740 0.003 0.000 0.188 92 N C 1.841 177.358 175.510 0.013 0.000 1.029 92 N CA 1.290 54.345 53.050 0.008 0.000 0.848 92 N CB -0.462 38.029 38.487 0.006 0.000 1.007 92 N HN 0.372 nan 8.380 nan 0.000 0.423 93 L N 0.806 122.031 121.223 0.003 0.000 2.012 93 L HA -0.149 4.193 4.340 0.003 0.000 0.210 93 L C 2.278 179.173 176.870 0.043 0.000 1.073 93 L CA 1.030 55.877 54.840 0.011 0.000 0.748 93 L CB -0.492 41.560 42.059 -0.012 0.000 0.891 93 L HN 0.124 nan 8.230 nan 0.000 0.431 94 L N -0.951 120.283 121.223 0.018 0.000 2.027 94 L HA -0.179 4.163 4.340 0.003 0.000 0.206 94 L C 2.784 179.792 176.870 0.230 0.000 1.074 94 L CA 1.207 56.097 54.840 0.084 0.000 0.745 94 L CB -0.527 41.432 42.059 -0.167 0.000 0.898 94 L HN 0.179 nan 8.230 nan 0.000 0.433 95 R N 0.086 120.652 120.500 0.110 0.000 2.120 95 R HA -0.125 4.217 4.340 0.003 0.000 0.234 95 R C 2.531 178.871 176.300 0.067 0.000 1.123 95 R CA 1.609 57.762 56.100 0.089 0.000 0.975 95 R CB -0.347 29.976 30.300 0.039 0.000 0.866 95 R HN 0.468 nan 8.270 nan 0.000 0.446 96 S N -0.064 115.671 115.700 0.059 0.000 2.481 96 S HA 0.039 4.511 4.470 0.003 0.000 0.231 96 S C 1.833 176.458 174.600 0.042 0.000 0.996 96 S CA 0.691 58.913 58.200 0.036 0.000 0.942 96 S CB 0.347 63.563 63.200 0.026 0.000 0.768 96 S HN 0.309 nan 8.310 nan 0.000 0.520 97 A N 0.568 123.445 122.820 0.095 0.000 2.251 97 A HA 0.613 4.935 4.320 0.003 0.000 0.209 97 A C 1.690 179.251 177.584 -0.039 0.000 1.187 97 A CA 0.440 52.526 52.037 0.083 0.000 0.823 97 A CB -0.800 18.336 19.000 0.228 0.000 0.846 97 A HN 1.434 nan 8.150 nan 0.000 0.486 98 G N -1.863 106.916 108.800 -0.035 0.000 2.179 98 G HA2 -0.206 3.756 3.960 0.003 0.000 0.220 98 G HA3 -0.206 3.756 3.960 0.003 0.000 0.220 98 G C -0.030 174.740 174.900 -0.215 0.000 0.990 98 G CA -0.199 44.813 45.100 -0.147 0.000 0.646 98 G HN 0.287 nan 8.290 nan 0.000 0.517 99 F N 2.222 122.141 119.950 -0.051 0.000 2.533 99 F HA 0.383 4.912 4.527 0.004 0.000 0.378 99 F C 1.674 177.413 175.800 -0.101 0.000 1.070 99 F CA 0.556 58.521 58.000 -0.058 0.000 1.172 99 F CB 0.708 39.684 39.000 -0.040 0.000 1.085 99 F HN 0.216 nan 8.300 nan 0.000 0.552 100 E N 1.320 121.488 120.200 -0.053 0.000 2.107 100 E HA -0.130 4.222 4.350 0.003 0.000 0.191 100 E C -0.145 176.200 176.600 -0.425 0.000 0.982 100 E CA 1.079 57.306 56.400 -0.290 0.000 0.809 100 E CB -0.024 29.394 29.700 -0.471 0.000 0.756 100 E HN 0.620 nan 8.360 nan 0.000 0.459 101 H N -0.163 118.939 119.070 0.053 0.000 2.530 101 H HA 0.309 4.867 4.556 0.003 0.000 0.246 101 H C -1.336 173.960 175.328 -0.053 0.000 1.346 101 H CA -0.557 55.489 56.048 -0.004 0.000 1.424 101 H CB 0.751 30.502 29.762 -0.017 0.000 1.445 101 H HN -0.146 nan 8.280 nan 0.000 0.511 102 V N 2.013 121.941 119.914 0.024 0.000 2.417 102 V HA 0.459 4.581 4.120 0.003 0.000 0.291 102 V C 0.049 176.110 176.094 -0.056 0.000 1.024 102 V CA -0.485 61.790 62.300 -0.042 0.000 0.861 102 V CB 1.679 33.491 31.823 -0.020 0.000 0.985 102 V HN 0.587 nan 8.190 nan 0.000 0.436 103 S N 3.303 118.933 115.700 -0.116 0.000 2.542 103 S HA 0.580 5.052 4.470 0.003 0.000 0.293 103 S C -0.581 174.067 174.600 0.080 0.000 1.089 103 S CA -0.897 57.290 58.200 -0.020 0.000 0.961 103 S CB 1.897 65.072 63.200 -0.041 0.000 1.062 103 S HN 0.915 nan 8.310 nan 0.000 0.483 104 E N 1.562 121.832 120.200 0.116 0.000 2.232 104 E HA 0.580 4.932 4.350 0.003 0.000 0.265 104 E C -1.161 175.545 176.600 0.177 0.000 1.001 104 E CA -0.944 55.537 56.400 0.134 0.000 0.870 104 E CB 0.848 30.602 29.700 0.091 0.000 1.175 104 E HN 0.408 nan 8.360 nan 0.000 0.407 105 L N 2.218 123.543 121.223 0.170 0.000 2.287 105 L HA 0.294 4.636 4.340 0.003 0.000 0.280 105 L C -0.035 176.900 176.870 0.109 0.000 1.055 105 L CA -1.026 53.895 54.840 0.135 0.000 0.863 105 L CB 0.530 42.639 42.059 0.083 0.000 1.245 105 L HN 0.511 nan 8.230 nan 0.000 0.432 106 K N 2.218 122.675 120.400 0.096 0.000 2.484 106 K HA 0.270 4.592 4.320 0.003 0.000 0.280 106 K C 1.089 177.731 176.600 0.070 0.000 1.013 106 K CA 1.268 57.600 56.287 0.076 0.000 1.029 106 K CB 0.441 32.979 32.500 0.064 0.000 0.902 106 K HN 0.683 nan 8.250 nan 0.000 0.481 107 G N 2.372 111.210 108.800 0.063 0.000 2.241 107 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 107 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 107 G C 0.936 175.872 174.900 0.060 0.000 0.998 107 G CA 0.173 45.307 45.100 0.056 0.000 0.621 107 G HN 1.471 nan 8.290 nan 0.000 0.519 108 G N -0.155 108.685 108.800 0.066 0.000 2.564 108 G HA2 -0.233 3.729 3.960 0.003 0.000 0.273 108 G HA3 -0.233 3.729 3.960 0.003 0.000 0.273 108 G C 1.097 175.982 174.900 -0.024 0.000 1.242 108 G CA 0.597 45.724 45.100 0.046 0.000 0.951 108 G HN 1.276 nan 8.290 nan 0.000 0.564 109 L N 0.381 121.572 121.223 -0.053 0.000 2.042 109 L HA -0.072 4.270 4.340 0.003 0.000 0.210 109 L C 3.471 180.378 176.870 0.061 0.000 1.076 109 L CA 2.670 57.481 54.840 -0.048 0.000 0.749 109 L CB -0.876 41.180 42.059 -0.004 0.000 0.893 109 L HN 0.903 nan 8.230 nan 0.000 0.432 110 A N -0.357 122.494 122.820 0.051 0.000 1.883 110 A HA -0.239 4.083 4.320 0.003 0.000 0.217 110 A C 2.426 180.039 177.584 0.047 0.000 1.186 110 A CA 1.869 53.933 52.037 0.045 0.000 0.624 110 A CB -0.813 18.208 19.000 0.035 0.000 0.822 110 A HN 0.509 nan 8.150 nan 0.000 0.444 111 A N -1.732 121.124 122.820 0.060 0.000 1.972 111 A HA -0.163 4.158 4.320 0.003 0.000 0.219 111 A C 2.090 179.719 177.584 0.075 0.000 1.169 111 A CA 1.295 53.365 52.037 0.055 0.000 0.635 111 A CB -0.764 18.275 19.000 0.065 0.000 0.810 111 A HN 0.863 nan 8.150 nan 0.000 0.446 112 W N 0.862 122.100 121.300 -0.104 0.000 2.407 112 W HA -0.102 4.560 4.660 0.003 0.000 0.305 112 W C 1.745 178.205 176.519 -0.099 0.000 1.196 112 W CA 1.697 58.967 57.345 -0.125 0.000 1.311 112 W CB -0.160 29.182 29.460 -0.197 0.000 1.135 112 W HN 0.309 nan 8.180 nan 0.000 0.514 113 K N 0.292 120.722 120.400 0.050 0.000 2.097 113 K HA -0.111 4.211 4.320 0.003 0.000 0.205 113 K C 2.289 178.829 176.600 -0.100 0.000 1.050 113 K CA 1.382 57.642 56.287 -0.044 0.000 0.938 113 K CB -0.492 32.018 32.500 0.017 0.000 0.718 113 K HN 0.052 nan 8.250 nan 0.000 0.442 114 A N 2.094 124.874 122.820 -0.066 0.000 1.908 114 A HA -0.159 4.163 4.320 0.003 0.000 0.218 114 A C 2.060 179.574 177.584 -0.117 0.000 1.181 114 A CA 1.610 53.604 52.037 -0.070 0.000 0.627 114 A CB -0.776 18.200 19.000 -0.040 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.445 115 I N -3.990 116.473 120.570 -0.179 0.000 3.749 115 I HA 0.447 4.619 4.170 0.003 0.000 0.314 115 I C 1.051 176.984 176.117 -0.307 0.000 1.267 115 I CA 0.532 61.695 61.300 -0.228 0.000 1.169 115 I CB -0.566 37.279 38.000 -0.257 0.000 1.009 115 I HN 0.380 nan 8.210 nan 0.000 0.444 116 G N 1.456 110.078 108.800 -0.297 0.000 2.198 116 G HA2 -0.216 3.746 3.960 0.003 0.000 0.257 116 G HA3 -0.216 3.746 3.960 0.003 0.000 0.257 116 G C 0.523 175.154 174.900 -0.449 0.000 1.042 116 G CA -0.078 44.849 45.100 -0.289 0.000 0.791 116 G HN 0.897 nan 8.290 nan 0.000 0.502 117 G N 0.420 108.722 108.800 -0.831 0.000 2.441 117 G HA2 0.569 4.531 3.960 0.003 0.000 0.243 117 G HA3 0.569 4.531 3.960 0.003 0.000 0.243 117 G C -1.276 173.398 174.900 -0.376 0.000 1.281 117 G CA -0.325 43.959 45.100 -1.361 0.000 0.854 117 G HN 0.337 nan 8.290 nan 0.000 0.560 118 P HA 0.214 nan 4.420 nan 0.000 0.276 118 P C -0.049 177.448 177.300 0.327 0.000 1.230 118 P CA 0.021 63.218 63.100 0.162 0.000 0.776 118 P CB 1.270 33.052 31.700 0.137 0.000 0.888 119 T N -0.744 113.891 114.554 0.134 0.000 2.901 119 T HA 0.622 4.974 4.350 0.003 0.000 0.293 119 T C -0.922 173.708 174.700 -0.117 0.000 1.084 119 T CA -0.780 61.333 62.100 0.020 0.000 1.008 119 T CB 2.425 71.300 68.868 0.012 0.000 1.170 119 T HN 0.485 nan 8.240 nan 0.000 0.509 120 E N 0.230 120.223 120.200 -0.345 0.000 2.369 120 E HA 0.673 5.025 4.350 0.003 0.000 0.270 120 E C -0.137 176.160 176.600 -0.506 0.000 0.909 120 E CA -0.372 55.806 56.400 -0.370 0.000 0.775 120 E CB 1.647 31.167 29.700 -0.300 0.000 1.270 120 E HN 1.799 nan 8.360 nan 0.000 0.445 121 L N 0.000 121.077 121.223 -0.243 0.000 2.949 121 L HA 0.000 4.342 4.340 0.003 0.000 0.249 121 L CA 0.000 54.756 54.840 -0.141 0.000 0.813 121 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502