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 1m07_1_A DATA FIRST_RESID 2 DATA SEQUENCE NWATFQQKHI INTPIINcNT IMDNNIYIVG GQcKRVNTFI ISSATTVKAI DATA SEQUENCE cTGVINMNVL STTRFQLNTc TRTSITPRPc PYSSRTETNY IcVKcENQYP DATA SEQUENCE VHFAGIGRcP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.682 175.510 0.286 0.000 1.280 2 N CA 0.000 53.154 53.050 0.173 0.000 0.885 2 N CB 0.000 38.542 38.487 0.092 0.000 1.341 3 W N 0.317 121.613 121.300 -0.006 0.000 2.358 3 W HA -0.107 4.558 4.660 0.008 0.000 0.303 3 W C 1.545 178.120 176.519 0.094 0.000 1.208 3 W CA 1.928 59.290 57.345 0.027 0.000 1.274 3 W CB -0.299 29.039 29.460 -0.204 0.000 1.138 3 W HN 0.723 nan 8.180 nan 0.000 0.515 4 A N 0.569 123.366 122.820 -0.039 0.000 1.902 4 A HA -0.208 4.118 4.320 0.009 0.000 0.217 4 A C 1.847 179.360 177.584 -0.118 0.000 1.181 4 A CA 2.494 54.415 52.037 -0.194 0.000 0.623 4 A CB -1.321 17.614 19.000 -0.108 0.000 0.818 4 A HN 0.326 nan 8.150 nan 0.000 0.443 5 T N -1.023 113.531 114.554 0.000 0.000 2.821 5 T HA -0.078 4.278 4.350 0.009 0.000 0.267 5 T C 1.603 176.333 174.700 0.050 0.000 1.046 5 T CA 1.334 63.438 62.100 0.006 0.000 1.139 5 T CB -0.376 68.518 68.868 0.044 0.000 0.871 5 T HN 0.460 nan 8.240 nan 0.000 0.454 6 F N 2.010 121.995 119.950 0.057 0.000 2.095 6 F HA -0.159 4.374 4.527 0.011 0.000 0.298 6 F C 2.516 178.341 175.800 0.043 0.000 1.104 6 F CA 1.428 59.535 58.000 0.178 0.000 1.232 6 F CB -0.300 38.887 39.000 0.312 0.000 0.987 6 F HN 0.123 nan 8.300 nan 0.000 0.475 7 Q N -0.201 119.579 119.800 -0.033 0.000 2.050 7 Q HA -0.263 4.082 4.340 0.009 0.000 0.202 7 Q C 2.217 178.098 176.000 -0.199 0.000 0.980 7 Q CA 2.015 57.680 55.803 -0.230 0.000 0.840 7 Q CB -0.398 28.031 28.738 -0.514 0.000 0.898 7 Q HN 0.575 nan 8.270 nan 0.000 0.424 8 Q N 0.503 120.187 119.800 -0.195 0.000 2.124 8 Q HA -0.152 4.193 4.340 0.009 0.000 0.202 8 Q C 1.803 177.678 176.000 -0.208 0.000 0.977 8 Q CA 1.216 56.913 55.803 -0.176 0.000 0.850 8 Q CB 0.068 28.701 28.738 -0.175 0.000 0.901 8 Q HN 0.232 nan 8.270 nan 0.000 0.429 9 K N -0.976 119.235 120.400 -0.315 0.000 2.166 9 K HA 0.005 4.331 4.320 0.009 0.000 0.201 9 K C 1.444 177.623 176.600 -0.702 0.000 1.052 9 K CA 0.746 56.744 56.287 -0.483 0.000 0.969 9 K CB 0.347 32.441 32.500 -0.678 0.000 0.761 9 K HN 0.278 nan 8.250 nan 0.000 0.459 10 H N -1.013 117.774 119.070 -0.471 0.000 3.046 10 H HA 0.279 4.839 4.556 0.008 0.000 0.262 10 H C 0.114 175.268 175.328 -0.291 0.000 1.044 10 H CA 0.079 55.766 56.048 -0.602 0.000 1.209 10 H CB 1.083 30.243 29.762 -1.003 0.000 1.507 10 H HN -0.005 nan 8.280 nan 0.000 0.507 11 I N 1.806 122.347 120.570 -0.049 0.000 2.378 11 I HA 0.332 4.507 4.170 0.009 0.000 0.291 11 I C -0.609 175.568 176.117 0.101 0.000 0.992 11 I CA -0.495 60.848 61.300 0.071 0.000 1.154 11 I CB 2.634 40.687 38.000 0.089 0.000 1.315 11 I HN -0.064 nan 8.210 nan 0.000 0.448 12 I N 5.267 125.916 120.570 0.132 0.000 2.802 12 I HA 0.284 4.460 4.170 0.009 0.000 0.298 12 I C 0.247 176.406 176.117 0.071 0.000 1.176 12 I CA -0.586 60.764 61.300 0.084 0.000 1.025 12 I CB 2.297 40.331 38.000 0.057 0.000 1.243 12 I HN 0.655 nan 8.210 nan 0.000 0.424 13 N N 2.457 121.183 118.700 0.043 0.000 2.409 13 N HA -0.027 4.718 4.740 0.009 0.000 0.179 13 N C 0.126 175.653 175.510 0.029 0.000 1.032 13 N CA 0.714 53.791 53.050 0.045 0.000 0.898 13 N CB -0.122 38.385 38.487 0.033 0.000 0.971 13 N HN 0.623 nan 8.380 nan 0.000 0.441 14 T N -3.645 110.912 114.554 0.004 0.000 2.924 14 T HA 0.580 4.935 4.350 0.009 0.000 0.291 14 T C -3.103 171.578 174.700 -0.032 0.000 1.045 14 T CA -2.304 59.789 62.100 -0.012 0.000 1.015 14 T CB 2.085 70.936 68.868 -0.027 0.000 1.103 14 T HN -0.239 nan 8.240 nan 0.000 0.496 15 P HA 0.223 nan 4.420 nan 0.000 0.268 15 P C -0.181 177.061 177.300 -0.096 0.000 1.205 15 P CA -0.618 62.456 63.100 -0.043 0.000 0.771 15 P CB 0.254 31.939 31.700 -0.025 0.000 0.858 16 I N 4.293 124.780 120.570 -0.139 0.000 2.598 16 I HA -0.027 4.148 4.170 0.009 0.000 0.284 16 I C 1.746 177.782 176.117 -0.135 0.000 1.140 16 I CA 0.428 61.597 61.300 -0.218 0.000 1.420 16 I CB -0.074 37.750 38.000 -0.293 0.000 1.387 16 I HN 0.463 nan 8.210 nan 0.000 0.553 17 I N 2.439 122.932 120.570 -0.128 0.000 3.708 17 I HA 0.266 4.442 4.170 0.009 0.000 0.302 17 I C 0.536 176.606 176.117 -0.079 0.000 1.255 17 I CA 0.396 61.646 61.300 -0.084 0.000 1.362 17 I CB 0.296 38.255 38.000 -0.067 0.000 1.100 17 I HN 0.490 nan 8.210 nan 0.000 0.434 18 N N 0.390 119.026 118.700 -0.107 0.000 2.571 18 N HA 0.216 4.962 4.740 0.009 0.000 0.286 18 N C 0.070 175.507 175.510 -0.122 0.000 1.138 18 N CA -0.432 52.566 53.050 -0.087 0.000 0.859 18 N CB 1.697 40.146 38.487 -0.064 0.000 1.414 18 N HN 0.111 nan 8.380 nan 0.000 0.529 19 c N 2.693 121.235 118.600 -0.096 0.000 2.422 19 c HA -0.066 4.509 4.570 0.009 0.000 0.279 19 c C 2.142 176.157 174.090 -0.124 0.000 1.305 19 c CA 0.752 57.005 56.329 -0.127 0.000 1.757 19 c CB -1.161 41.330 42.510 -0.032 0.000 1.962 19 c HN 0.744 nan 8.230 nan 0.000 0.499 20 N N 0.759 119.452 118.700 -0.011 0.000 2.120 20 N HA -0.149 4.597 4.740 0.009 0.000 0.188 20 N C 1.825 177.328 175.510 -0.012 0.000 1.024 20 N CA 2.254 55.336 53.050 0.054 0.000 0.852 20 N CB -0.433 38.094 38.487 0.068 0.000 1.003 20 N HN 0.702 nan 8.380 nan 0.000 0.424 21 T N -0.784 113.742 114.554 -0.047 0.000 2.812 21 T HA -0.039 4.317 4.350 0.009 0.000 0.264 21 T C 1.886 176.538 174.700 -0.080 0.000 1.042 21 T CA 0.517 62.586 62.100 -0.052 0.000 1.140 21 T CB -0.437 68.398 68.868 -0.055 0.000 0.870 21 T HN 0.098 nan 8.240 nan 0.000 0.445 22 I N 0.652 121.130 120.570 -0.153 0.000 2.394 22 I HA 0.042 4.218 4.170 0.009 0.000 0.251 22 I C 1.926 177.990 176.117 -0.088 0.000 1.136 22 I CA 1.116 62.310 61.300 -0.176 0.000 1.425 22 I CB -0.370 37.374 38.000 -0.427 0.000 1.079 22 I HN 0.162 nan 8.210 nan 0.000 0.425 23 M N -0.552 118.911 119.600 -0.228 0.000 2.619 23 M HA 0.016 4.501 4.480 0.009 0.000 0.251 23 M C 0.495 176.798 176.300 0.006 0.000 1.106 23 M CA 0.465 55.570 55.300 -0.325 0.000 1.086 23 M CB -1.272 30.706 32.600 -1.036 0.000 1.465 23 M HN 0.140 nan 8.290 nan 0.000 0.506 24 D N 2.414 122.834 120.400 0.034 0.000 2.551 24 D HA 0.147 4.793 4.640 0.009 0.000 0.223 24 D C -0.805 175.545 176.300 0.084 0.000 1.144 24 D CA 0.245 54.290 54.000 0.075 0.000 1.025 24 D CB -0.470 40.357 40.800 0.044 0.000 1.085 24 D HN 0.301 nan 8.370 nan 0.000 0.506 25 N N 2.062 120.839 118.700 0.128 0.000 2.452 25 N HA 0.063 4.809 4.740 0.009 0.000 0.277 25 N C 0.362 175.875 175.510 0.004 0.000 1.078 25 N CA -0.610 52.472 53.050 0.053 0.000 0.947 25 N CB 0.833 39.354 38.487 0.058 0.000 1.655 25 N HN -0.096 nan 8.380 nan 0.000 0.490 26 N N 2.679 121.356 118.700 -0.038 0.000 2.430 26 N HA -0.103 4.642 4.740 0.009 0.000 0.186 26 N C 1.337 176.777 175.510 -0.117 0.000 1.032 26 N CA 0.868 53.889 53.050 -0.048 0.000 0.893 26 N CB -0.022 38.438 38.487 -0.044 0.000 0.957 26 N HN 0.691 nan 8.380 nan 0.000 0.442 27 I N -0.680 119.736 120.570 -0.257 0.000 2.614 27 I HA -0.232 3.943 4.170 0.009 0.000 0.258 27 I C 0.260 176.098 176.117 -0.465 0.000 1.189 27 I CA 1.036 62.087 61.300 -0.415 0.000 1.462 27 I CB -0.031 37.593 38.000 -0.626 0.000 1.092 27 I HN 0.154 nan 8.210 nan 0.000 0.442 28 Y N 0.654 120.923 120.300 -0.051 0.000 2.571 28 Y HA 0.319 4.875 4.550 0.009 0.000 0.275 28 Y C 0.185 176.086 175.900 0.002 0.000 1.179 28 Y CA -0.683 57.390 58.100 -0.045 0.000 1.242 28 Y CB -0.105 38.318 38.460 -0.062 0.000 1.126 28 Y HN -0.089 nan 8.280 nan 0.000 0.524 29 I N 1.100 121.720 120.570 0.084 0.000 2.321 29 I HA 0.281 4.457 4.170 0.009 0.000 0.291 29 I C -0.318 175.829 176.117 0.050 0.000 0.998 29 I CA -0.910 60.434 61.300 0.073 0.000 1.227 29 I CB 1.369 39.395 38.000 0.044 0.000 1.368 29 I HN -0.228 nan 8.210 nan 0.000 0.466 30 V N 6.034 125.984 119.914 0.059 0.000 2.531 30 V HA 0.708 4.833 4.120 0.009 0.000 0.301 30 V C 0.703 176.820 176.094 0.038 0.000 1.034 30 V CA 0.236 62.563 62.300 0.046 0.000 0.865 30 V CB 1.421 33.279 31.823 0.058 0.000 0.995 30 V HN 1.031 nan 8.190 nan 0.000 0.424 31 G N 4.443 113.259 108.800 0.028 0.000 2.198 31 G HA2 0.007 3.973 3.960 0.009 0.000 0.260 31 G HA3 0.007 3.973 3.960 0.009 0.000 0.260 31 G C 1.430 176.343 174.900 0.022 0.000 1.025 31 G CA 0.868 45.981 45.100 0.023 0.000 0.769 31 G HN 2.618 nan 8.290 nan 0.000 0.507 32 G N -2.422 106.391 108.800 0.023 0.000 2.159 32 G HA2 -0.145 3.821 3.960 0.009 0.000 0.256 32 G HA3 -0.145 3.821 3.960 0.009 0.000 0.256 32 G C 0.126 175.043 174.900 0.028 0.000 0.977 32 G CA 1.251 46.364 45.100 0.022 0.000 0.652 32 G HN 1.277 nan 8.290 nan 0.000 0.531 33 Q N -0.620 119.202 119.800 0.036 0.000 2.451 33 Q HA 0.533 4.878 4.340 0.009 0.000 0.281 33 Q C 0.810 176.851 176.000 0.068 0.000 1.099 33 Q CA -0.154 55.674 55.803 0.042 0.000 0.806 33 Q CB 1.566 30.322 28.738 0.029 0.000 1.419 33 Q HN 0.862 nan 8.270 nan 0.000 0.427 34 c N -0.237 118.412 118.600 0.082 0.000 2.634 34 c HA 0.322 4.897 4.570 0.009 0.000 0.418 34 c C 0.829 175.009 174.090 0.151 0.000 1.373 34 c CA -0.868 55.551 56.329 0.150 0.000 1.756 34 c CB -0.913 41.704 42.510 0.177 0.000 2.589 34 c HN 0.655 nan 8.230 nan 0.000 0.602 35 K N 1.852 122.372 120.400 0.200 0.000 2.440 35 K HA -0.006 4.319 4.320 0.009 0.000 0.270 35 K C 1.547 178.249 176.600 0.171 0.000 0.980 35 K CA -0.012 56.373 56.287 0.165 0.000 0.953 35 K CB 0.397 32.998 32.500 0.168 0.000 0.925 35 K HN 0.881 nan 8.250 nan 0.000 0.497 36 R N 1.508 122.071 120.500 0.104 0.000 2.066 36 R HA -0.033 4.312 4.340 0.009 0.000 0.232 36 R C 0.125 176.493 176.300 0.114 0.000 1.131 36 R CA 1.237 57.381 56.100 0.073 0.000 0.955 36 R CB 0.286 30.616 30.300 0.048 0.000 0.851 36 R HN 0.416 nan 8.270 nan 0.000 0.432 37 V N 0.059 120.030 119.914 0.096 0.000 3.048 37 V HA 0.410 4.536 4.120 0.009 0.000 0.303 37 V C -2.124 173.935 176.094 -0.059 0.000 1.214 37 V CA -0.901 61.432 62.300 0.054 0.000 0.984 37 V CB 2.141 33.989 31.823 0.042 0.000 1.054 37 V HN 0.407 nan 8.190 nan 0.000 0.430 38 N N 2.142 120.726 118.700 -0.193 0.000 2.425 38 N HA 0.597 5.342 4.740 0.009 0.000 0.289 38 N C -1.210 173.985 175.510 -0.525 0.000 1.074 38 N CA -0.232 52.569 53.050 -0.415 0.000 0.905 38 N CB 2.459 40.493 38.487 -0.754 0.000 1.586 38 N HN 0.694 nan 8.380 nan 0.000 0.490 39 T N 3.135 117.329 114.554 -0.600 0.000 2.799 39 T HA 0.430 4.785 4.350 0.009 0.000 0.286 39 T C -0.712 173.576 174.700 -0.688 0.000 0.973 39 T CA 0.019 61.741 62.100 -0.630 0.000 1.035 39 T CB 0.032 68.312 68.868 -0.981 0.000 0.932 39 T HN 0.240 nan 8.240 nan 0.000 0.469 40 F N 2.620 122.433 119.950 -0.228 0.000 2.420 40 F HA 0.515 5.048 4.527 0.009 0.000 0.342 40 F C 0.450 176.202 175.800 -0.081 0.000 1.113 40 F CA -1.102 56.810 58.000 -0.147 0.000 1.059 40 F CB 0.828 39.752 39.000 -0.127 0.000 1.128 40 F HN 0.355 nan 8.300 nan 0.000 0.475 41 I N 5.274 125.913 120.570 0.116 0.000 2.307 41 I HA 0.224 4.399 4.170 0.009 0.000 0.289 41 I C -0.517 175.722 176.117 0.205 0.000 1.021 41 I CA -0.580 60.818 61.300 0.162 0.000 1.224 41 I CB 0.839 38.922 38.000 0.139 0.000 1.376 41 I HN 0.304 nan 8.210 nan 0.000 0.470 42 I N 5.582 126.274 120.570 0.204 0.000 2.293 42 I HA 0.265 4.440 4.170 0.009 0.000 0.299 42 I C 0.459 176.696 176.117 0.199 0.000 1.153 42 I CA 0.605 62.002 61.300 0.161 0.000 1.302 42 I CB -0.707 37.357 38.000 0.108 0.000 1.460 42 I HN 0.556 nan 8.210 nan 0.000 0.552 43 S N 3.808 119.636 115.700 0.212 0.000 2.655 43 S HA 0.552 5.028 4.470 0.009 0.000 0.266 43 S C -0.474 174.250 174.600 0.207 0.000 1.149 43 S CA -0.454 57.892 58.200 0.242 0.000 0.818 43 S CB 1.440 64.900 63.200 0.434 0.000 1.130 43 S HN 0.594 nan 8.310 nan 0.000 0.476 44 S N 1.158 116.984 115.700 0.209 0.000 2.632 44 S HA 0.710 5.185 4.470 0.009 0.000 0.271 44 S C 1.347 176.100 174.600 0.254 0.000 1.260 44 S CA -0.065 58.247 58.200 0.187 0.000 1.010 44 S CB 1.106 64.399 63.200 0.155 0.000 0.965 44 S HN 1.332 nan 8.310 nan 0.000 0.534 45 A N 1.904 124.872 122.820 0.248 0.000 1.933 45 A HA -0.008 4.317 4.320 0.009 0.000 0.218 45 A C 2.182 180.046 177.584 0.468 0.000 1.175 45 A CA 2.048 54.315 52.037 0.383 0.000 0.628 45 A CB -1.830 17.346 19.000 0.293 0.000 0.814 45 A HN 0.884 nan 8.150 nan 0.000 0.444 46 T N -0.247 114.497 114.554 0.317 0.000 2.788 46 T HA -0.114 4.242 4.350 0.009 0.000 0.268 46 T C 1.959 176.783 174.700 0.207 0.000 1.044 46 T CA 1.942 64.186 62.100 0.240 0.000 1.139 46 T CB -0.465 68.503 68.868 0.167 0.000 0.867 46 T HN 0.560 nan 8.240 nan 0.000 0.454 47 T N 1.587 116.284 114.554 0.238 0.000 2.821 47 T HA -0.028 4.328 4.350 0.009 0.000 0.267 47 T C 2.154 177.073 174.700 0.365 0.000 1.046 47 T CA 0.698 62.957 62.100 0.264 0.000 1.139 47 T CB -0.322 68.703 68.868 0.262 0.000 0.871 47 T HN 0.172 nan 8.240 nan 0.000 0.454 48 V N 1.434 121.573 119.914 0.375 0.000 2.379 48 V HA -0.073 4.053 4.120 0.009 0.000 0.245 48 V C 2.438 178.603 176.094 0.118 0.000 1.044 48 V CA 1.384 63.841 62.300 0.261 0.000 1.036 48 V CB -0.457 31.568 31.823 0.336 0.000 0.664 48 V HN 0.411 nan 8.190 nan 0.000 0.453 49 K N 0.737 121.196 120.400 0.099 0.000 2.209 49 K HA -0.134 4.191 4.320 0.009 0.000 0.204 49 K C 2.059 178.554 176.600 -0.176 0.000 1.048 49 K CA 1.339 57.486 56.287 -0.234 0.000 0.940 49 K CB -0.282 32.001 32.500 -0.361 0.000 0.729 49 K HN 0.430 nan 8.250 nan 0.000 0.451 50 A N 1.153 123.956 122.820 -0.029 0.000 2.070 50 A HA -0.108 4.218 4.320 0.009 0.000 0.220 50 A C 1.897 179.468 177.584 -0.021 0.000 1.159 50 A CA 1.094 53.118 52.037 -0.021 0.000 0.656 50 A CB -0.539 18.490 19.000 0.048 0.000 0.800 50 A HN 0.365 nan 8.150 nan 0.000 0.453 51 I N -0.883 119.686 120.570 -0.001 0.000 2.264 51 I HA -0.308 3.867 4.170 0.009 0.000 0.248 51 I C 1.757 177.824 176.117 -0.083 0.000 1.111 51 I CA 1.044 62.339 61.300 -0.008 0.000 1.382 51 I CB -0.302 37.679 38.000 -0.031 0.000 1.060 51 I HN 0.351 nan 8.210 nan 0.000 0.418 52 c N 0.359 118.864 118.600 -0.157 0.000 2.697 52 c HA 0.095 4.670 4.570 0.009 0.000 0.267 52 c C 1.286 175.257 174.090 -0.199 0.000 1.278 52 c CA -0.266 55.946 56.329 -0.196 0.000 1.708 52 c CB -1.371 40.973 42.510 -0.278 0.000 1.860 52 c HN 0.331 nan 8.230 nan 0.000 0.589 53 T N 1.075 115.526 114.554 -0.171 0.000 2.831 53 T HA 0.359 4.715 4.350 0.009 0.000 0.291 53 T C 1.338 175.965 174.700 -0.123 0.000 0.981 53 T CA 1.642 63.647 62.100 -0.158 0.000 1.174 53 T CB 0.210 69.010 68.868 -0.113 0.000 0.929 53 T HN 0.789 nan 8.240 nan 0.000 0.532 54 G N 2.341 111.063 108.800 -0.129 0.000 2.176 54 G HA2 -0.223 3.742 3.960 0.009 0.000 0.253 54 G HA3 -0.223 3.742 3.960 0.009 0.000 0.253 54 G C 0.096 174.941 174.900 -0.092 0.000 0.979 54 G CA -0.076 44.966 45.100 -0.096 0.000 0.641 54 G HN 0.812 nan 8.290 nan 0.000 0.530 55 V N 2.183 122.029 119.914 -0.114 0.000 2.357 55 V HA 0.475 4.600 4.120 0.009 0.000 0.284 55 V C 1.382 177.415 176.094 -0.101 0.000 1.018 55 V CA -0.912 61.329 62.300 -0.098 0.000 0.841 55 V CB 1.412 33.175 31.823 -0.100 0.000 0.991 55 V HN 0.098 nan 8.190 nan 0.000 0.437 56 I N 2.501 123.028 120.570 -0.072 0.000 2.494 56 I HA 0.108 4.283 4.170 0.009 0.000 0.250 56 I C 1.030 177.122 176.117 -0.041 0.000 1.112 56 I CA 1.228 62.495 61.300 -0.056 0.000 1.438 56 I CB -0.272 37.703 38.000 -0.041 0.000 1.111 56 I HN 0.817 nan 8.210 nan 0.000 0.431 57 N N 1.252 119.929 118.700 -0.039 0.000 2.976 57 N HA 0.326 5.072 4.740 0.009 0.000 0.220 57 N C -1.019 174.473 175.510 -0.029 0.000 1.428 57 N CA -0.029 53.005 53.050 -0.028 0.000 0.748 57 N CB 0.713 39.189 38.487 -0.017 0.000 1.484 57 N HN 0.121 nan 8.380 nan 0.000 0.578 58 M N -0.008 119.571 119.600 -0.035 0.000 2.694 58 M HA 0.393 4.879 4.480 0.009 0.000 0.276 58 M C -2.105 174.171 176.300 -0.041 0.000 1.167 58 M CA -0.751 54.528 55.300 -0.034 0.000 0.849 58 M CB 1.208 33.786 32.600 -0.037 0.000 1.705 58 M HN -0.012 nan 8.290 nan 0.000 0.504 59 N N 0.684 119.363 118.700 -0.034 0.000 2.520 59 N HA 0.568 5.314 4.740 0.009 0.000 0.273 59 N C -1.463 174.010 175.510 -0.060 0.000 1.155 59 N CA -0.484 52.539 53.050 -0.045 0.000 0.967 59 N CB 1.569 40.037 38.487 -0.032 0.000 1.092 59 N HN 0.393 nan 8.380 nan 0.000 0.457 60 V N 3.104 122.970 119.914 -0.080 0.000 2.588 60 V HA 0.293 4.419 4.120 0.009 0.000 0.304 60 V C -0.512 175.536 176.094 -0.077 0.000 1.042 60 V CA -0.811 61.444 62.300 -0.075 0.000 0.877 60 V CB 1.746 33.522 31.823 -0.078 0.000 0.996 60 V HN 0.440 nan 8.190 nan 0.000 0.425 61 L N 5.353 126.541 121.223 -0.059 0.000 2.265 61 L HA 0.555 4.901 4.340 0.009 0.000 0.288 61 L C 0.774 177.647 176.870 0.006 0.000 1.058 61 L CA 0.389 55.204 54.840 -0.041 0.000 0.809 61 L CB 1.506 43.529 42.059 -0.061 0.000 1.179 61 L HN 0.866 nan 8.230 nan 0.000 0.429 62 S N 1.789 117.540 115.700 0.085 0.000 2.563 62 S HA 0.043 4.518 4.470 0.009 0.000 0.284 62 S C 1.210 175.951 174.600 0.235 0.000 1.331 62 S CA 0.145 58.465 58.200 0.200 0.000 1.047 62 S CB 0.462 63.889 63.200 0.378 0.000 0.859 62 S HN 0.851 nan 8.310 nan 0.000 0.514 63 T N -1.294 113.379 114.554 0.197 0.000 3.081 63 T HA 0.167 4.523 4.350 0.009 0.000 0.255 63 T C 0.817 175.707 174.700 0.317 0.000 1.113 63 T CA 0.520 62.713 62.100 0.155 0.000 1.082 63 T CB -0.776 68.138 68.868 0.076 0.000 0.939 63 T HN 0.925 nan 8.240 nan 0.000 0.506 64 T N -0.336 114.414 114.554 0.327 0.000 2.932 64 T HA 0.669 5.024 4.350 0.009 0.000 0.289 64 T C -0.384 174.348 174.700 0.054 0.000 1.039 64 T CA -1.214 60.975 62.100 0.149 0.000 1.024 64 T CB 2.181 71.002 68.868 -0.078 0.000 1.090 64 T HN 0.175 nan 8.240 nan 0.000 0.496 65 R N 0.164 120.490 120.500 -0.290 0.000 2.528 65 R HA 0.650 4.995 4.340 0.009 0.000 0.271 65 R C -1.044 175.063 176.300 -0.322 0.000 1.056 65 R CA -0.505 55.376 56.100 -0.366 0.000 1.117 65 R CB 0.582 30.584 30.300 -0.495 0.000 1.085 65 R HN 0.524 nan 8.270 nan 0.000 0.530 66 F N -0.248 119.663 119.950 -0.065 0.000 2.588 66 F HA 0.219 4.751 4.527 0.009 0.000 0.314 66 F C 0.135 175.944 175.800 0.016 0.000 1.069 66 F CA -0.816 57.193 58.000 0.015 0.000 0.931 66 F CB 1.938 40.988 39.000 0.085 0.000 1.260 66 F HN 0.323 nan 8.300 nan 0.000 0.465 67 Q N 3.376 123.288 119.800 0.186 0.000 2.295 67 Q HA 0.573 4.919 4.340 0.009 0.000 0.259 67 Q C -1.723 174.377 176.000 0.165 0.000 0.976 67 Q CA -0.158 55.719 55.803 0.123 0.000 0.923 67 Q CB 0.636 29.420 28.738 0.078 0.000 1.185 67 Q HN 0.674 nan 8.270 nan 0.000 0.410 68 L N 3.697 124.998 121.223 0.130 0.000 2.354 68 L HA 0.554 4.899 4.340 0.009 0.000 0.269 68 L C -0.607 176.317 176.870 0.088 0.000 1.005 68 L CA -0.821 54.092 54.840 0.122 0.000 0.819 68 L CB 2.163 44.300 42.059 0.130 0.000 1.311 68 L HN 0.703 nan 8.230 nan 0.000 0.423 69 N N 0.623 119.382 118.700 0.098 0.000 2.504 69 N HA 0.372 5.117 4.740 0.009 0.000 0.280 69 N C -1.333 174.243 175.510 0.109 0.000 1.052 69 N CA -0.466 52.638 53.050 0.090 0.000 0.887 69 N CB 2.189 40.718 38.487 0.070 0.000 1.323 69 N HN 0.519 nan 8.380 nan 0.000 0.509 70 T N 1.725 116.313 114.554 0.056 0.000 2.767 70 T HA 0.294 4.649 4.350 0.009 0.000 0.284 70 T C -0.201 174.525 174.700 0.045 0.000 0.973 70 T CA -0.164 61.946 62.100 0.017 0.000 0.996 70 T CB 0.499 69.367 68.868 -0.001 0.000 0.927 70 T HN 0.436 nan 8.240 nan 0.000 0.456 71 c N 3.900 122.521 118.600 0.034 0.000 2.273 71 c HA 0.640 5.215 4.570 0.009 0.000 0.328 71 c C 0.770 174.962 174.090 0.171 0.000 1.275 71 c CA -0.751 55.620 56.329 0.069 0.000 1.704 71 c CB -0.086 42.382 42.510 -0.071 0.000 2.326 71 c HN 0.843 nan 8.230 nan 0.000 0.517 72 T N 3.366 118.064 114.554 0.240 0.000 2.792 72 T HA 0.337 4.693 4.350 0.009 0.000 0.280 72 T C 0.033 174.780 174.700 0.079 0.000 0.990 72 T CA -0.450 61.758 62.100 0.181 0.000 0.960 72 T CB 0.793 69.705 68.868 0.072 0.000 0.939 72 T HN 0.694 nan 8.240 nan 0.000 0.439 73 R N 2.094 122.503 120.500 -0.152 0.000 2.522 73 R HA 0.092 4.437 4.340 0.009 0.000 0.284 73 R C 1.315 177.430 176.300 -0.309 0.000 1.032 73 R CA 0.545 56.256 56.100 -0.647 0.000 1.049 73 R CB 0.334 30.332 30.300 -0.505 0.000 0.956 73 R HN 0.854 nan 8.270 nan 0.000 0.422 74 T N -0.558 113.817 114.554 -0.299 0.000 3.040 74 T HA 0.096 4.451 4.350 0.009 0.000 0.252 74 T C 0.569 175.191 174.700 -0.130 0.000 1.064 74 T CA 0.180 62.189 62.100 -0.151 0.000 1.110 74 T CB 0.316 69.124 68.868 -0.101 0.000 0.921 74 T HN 0.368 nan 8.240 nan 0.000 0.480 75 S N -0.379 115.221 115.700 -0.167 0.000 2.537 75 S HA 0.584 5.060 4.470 0.009 0.000 0.271 75 S C -1.659 172.866 174.600 -0.125 0.000 1.148 75 S CA -0.982 57.150 58.200 -0.113 0.000 0.868 75 S CB 1.127 64.279 63.200 -0.080 0.000 1.115 75 S HN 0.366 nan 8.310 nan 0.000 0.461 76 I N 4.483 125.004 120.570 -0.081 0.000 2.291 76 I HA 0.326 4.501 4.170 0.009 0.000 0.292 76 I C 0.685 176.779 176.117 -0.039 0.000 1.064 76 I CA -0.099 61.165 61.300 -0.060 0.000 1.269 76 I CB 0.871 38.849 38.000 -0.036 0.000 1.418 76 I HN 0.771 nan 8.210 nan 0.000 0.485 77 T N 3.516 118.050 114.554 -0.033 0.000 2.858 77 T HA 0.628 4.983 4.350 0.009 0.000 0.285 77 T C -2.737 171.963 174.700 -0.000 0.000 1.052 77 T CA -2.120 59.971 62.100 -0.017 0.000 1.009 77 T CB 1.604 70.461 68.868 -0.018 0.000 1.241 77 T HN 0.085 nan 8.240 nan 0.000 0.542 78 P HA 0.366 nan 4.420 nan 0.000 0.272 78 P C -0.372 176.942 177.300 0.022 0.000 1.223 78 P CA -0.568 62.540 63.100 0.012 0.000 0.784 78 P CB 0.328 32.034 31.700 0.009 0.000 0.923 79 R N 2.840 123.359 120.500 0.032 0.000 2.585 79 R HA 0.142 4.488 4.340 0.009 0.000 0.275 79 R C -1.621 174.702 176.300 0.040 0.000 1.018 79 R CA -0.719 55.410 56.100 0.048 0.000 1.072 79 R CB -0.621 29.709 30.300 0.049 0.000 0.953 79 R HN 0.473 nan 8.270 nan 0.000 0.419 80 P HA 0.207 nan 4.420 nan 0.000 0.288 80 P C -0.589 176.762 177.300 0.084 0.000 1.267 80 P CA -0.572 62.577 63.100 0.082 0.000 0.815 80 P CB 1.025 32.771 31.700 0.076 0.000 0.989 81 c N 4.076 122.750 118.600 0.124 0.000 2.520 81 c HA 0.422 4.998 4.570 0.009 0.000 0.376 81 c C -1.749 172.370 174.090 0.050 0.000 1.268 81 c CA -0.958 55.394 56.329 0.038 0.000 2.414 81 c CB 0.343 42.818 42.510 -0.058 0.000 2.521 81 c HN 0.541 nan 8.230 nan 0.000 0.618 82 P HA 0.351 nan 4.420 nan 0.000 0.285 82 P C -1.645 175.521 177.300 -0.224 0.000 1.259 82 P CA 0.033 63.104 63.100 -0.048 0.000 0.794 82 P CB 0.572 32.237 31.700 -0.057 0.000 0.940 83 Y N -0.091 120.198 120.300 -0.018 0.000 2.512 83 Y HA 0.386 4.941 4.550 0.009 0.000 0.348 83 Y C 0.882 176.770 175.900 -0.019 0.000 0.990 83 Y CA -0.341 57.745 58.100 -0.022 0.000 1.033 83 Y CB 2.265 40.706 38.460 -0.032 0.000 1.259 83 Y HN 0.357 nan 8.280 nan 0.000 0.461 84 S N 0.416 116.192 115.700 0.128 0.000 2.638 84 S HA 0.865 5.340 4.470 0.009 0.000 0.298 84 S C -0.672 173.980 174.600 0.088 0.000 1.111 84 S CA -0.742 57.503 58.200 0.075 0.000 1.027 84 S CB 1.517 64.739 63.200 0.035 0.000 1.064 84 S HN 0.626 nan 8.310 nan 0.000 0.525 85 S N 0.890 116.622 115.700 0.054 0.000 2.536 85 S HA 0.744 5.219 4.470 0.009 0.000 0.298 85 S C -0.718 173.902 174.600 0.034 0.000 1.083 85 S CA -1.005 57.221 58.200 0.043 0.000 0.995 85 S CB 1.482 64.695 63.200 0.022 0.000 1.058 85 S HN 0.946 nan 8.310 nan 0.000 0.488 86 R N 1.003 121.524 120.500 0.036 0.000 2.574 86 R HA 0.591 4.936 4.340 0.009 0.000 0.288 86 R C -1.269 175.052 176.300 0.036 0.000 1.004 86 R CA -0.338 55.783 56.100 0.034 0.000 0.895 86 R CB 1.816 32.139 30.300 0.038 0.000 1.191 86 R HN 0.958 nan 8.270 nan 0.000 0.444 87 T N 0.801 115.374 114.554 0.031 0.000 2.856 87 T HA 0.622 4.977 4.350 0.009 0.000 0.283 87 T C -0.680 174.042 174.700 0.035 0.000 1.008 87 T CA -0.752 61.369 62.100 0.034 0.000 0.997 87 T CB 1.781 70.663 68.868 0.023 0.000 0.992 87 T HN 0.739 nan 8.240 nan 0.000 0.454 88 E N 0.504 120.731 120.200 0.044 0.000 2.409 88 E HA 0.494 4.850 4.350 0.009 0.000 0.280 88 E C -1.699 174.927 176.600 0.045 0.000 1.079 88 E CA -1.169 55.255 56.400 0.040 0.000 0.840 88 E CB 1.181 30.909 29.700 0.047 0.000 1.309 88 E HN 0.454 nan 8.360 nan 0.000 0.447 89 T N 1.542 116.109 114.554 0.021 0.000 2.786 89 T HA 0.558 4.914 4.350 0.009 0.000 0.283 89 T C -0.938 173.740 174.700 -0.037 0.000 0.992 89 T CA -0.559 61.541 62.100 0.000 0.000 0.954 89 T CB 0.405 69.253 68.868 -0.034 0.000 0.934 89 T HN 0.527 nan 8.240 nan 0.000 0.440 90 N N 0.752 119.436 118.700 -0.026 0.000 3.046 90 N HA 0.367 5.112 4.740 0.009 0.000 0.243 90 N C -1.465 174.019 175.510 -0.042 0.000 1.452 90 N CA -0.783 52.219 53.050 -0.079 0.000 0.882 90 N CB 1.348 39.870 38.487 0.059 0.000 1.425 90 N HN 0.376 nan 8.380 nan 0.000 0.517 91 Y N 1.210 121.594 120.300 0.140 0.000 2.379 91 Y HA 0.339 4.894 4.550 0.009 0.000 0.337 91 Y C 0.577 176.544 175.900 0.111 0.000 1.238 91 Y CA -0.076 58.120 58.100 0.159 0.000 1.405 91 Y CB 0.355 38.867 38.460 0.088 0.000 1.310 91 Y HN 0.254 nan 8.280 nan 0.000 0.569 92 I N -0.528 120.169 120.570 0.212 0.000 2.689 92 I HA 0.623 4.798 4.170 0.009 0.000 0.299 92 I C -1.246 174.787 176.117 -0.141 0.000 1.059 92 I CA -0.954 60.330 61.300 -0.028 0.000 1.055 92 I CB 1.914 39.860 38.000 -0.090 0.000 1.243 92 I HN 0.582 nan 8.210 nan 0.000 0.425 93 c N 6.412 124.825 118.600 -0.312 0.000 2.329 93 c HA 0.873 5.448 4.570 0.009 0.000 0.329 93 c C 0.090 173.935 174.090 -0.408 0.000 1.275 93 c CA -0.109 56.055 56.329 -0.275 0.000 1.726 93 c CB 0.298 42.679 42.510 -0.215 0.000 2.291 93 c HN 0.754 nan 8.230 nan 0.000 0.514 94 V N 3.491 123.240 119.914 -0.275 0.000 2.962 94 V HA 0.675 4.800 4.120 0.009 0.000 0.313 94 V C -0.792 175.208 176.094 -0.157 0.000 1.099 94 V CA -0.878 61.265 62.300 -0.262 0.000 0.971 94 V CB 1.751 33.384 31.823 -0.316 0.000 1.028 94 V HN 0.852 nan 8.190 nan 0.000 0.430 95 K N 2.176 122.531 120.400 -0.076 0.000 2.297 95 K HA 0.538 4.863 4.320 0.009 0.000 0.286 95 K C -0.871 175.683 176.600 -0.077 0.000 1.053 95 K CA 0.076 56.354 56.287 -0.016 0.000 0.940 95 K CB 0.227 32.787 32.500 0.100 0.000 1.019 95 K HN 0.961 nan 8.250 nan 0.000 0.475 96 c N 4.815 123.365 118.600 -0.083 0.000 2.273 96 c HA 0.416 4.992 4.570 0.009 0.000 0.328 96 c C -0.513 173.541 174.090 -0.061 0.000 1.275 96 c CA -0.643 55.622 56.329 -0.108 0.000 1.704 96 c CB -0.342 42.091 42.510 -0.129 0.000 2.326 96 c HN 0.784 nan 8.230 nan 0.000 0.517 97 E N 2.708 122.890 120.200 -0.030 0.000 2.216 97 E HA 0.256 4.611 4.350 0.009 0.000 0.260 97 E C -0.529 176.093 176.600 0.036 0.000 0.880 97 E CA -0.347 56.058 56.400 0.009 0.000 0.765 97 E CB 0.800 30.526 29.700 0.043 0.000 1.174 97 E HN 0.676 nan 8.360 nan 0.000 0.417 98 N N 3.720 122.415 118.700 -0.009 0.000 2.740 98 N HA -0.240 4.505 4.740 0.009 0.000 0.248 98 N C -0.459 174.933 175.510 -0.197 0.000 1.062 98 N CA 1.353 54.391 53.050 -0.021 0.000 0.704 98 N CB -0.960 37.590 38.487 0.105 0.000 0.968 98 N HN 0.825 nan 8.380 nan 0.000 0.547 99 Q N -4.377 115.264 119.800 -0.265 0.000 2.374 99 Q HA -0.267 4.078 4.340 0.009 0.000 0.218 99 Q C -0.976 174.613 176.000 -0.685 0.000 0.691 99 Q CA 1.360 56.892 55.803 -0.451 0.000 1.340 99 Q CB -1.430 26.999 28.738 -0.515 0.000 1.498 99 Q HN 0.619 nan 8.270 nan 0.000 0.739 100 Y N -0.394 119.718 120.300 -0.313 0.000 2.429 100 Y HA 0.469 5.019 4.550 0.000 0.000 0.342 100 Y C -2.192 173.481 175.900 -0.380 0.000 1.004 100 Y CA -2.717 55.090 58.100 -0.489 0.000 1.075 100 Y CB 1.319 39.553 38.460 -0.377 0.000 1.214 100 Y HN -0.202 nan 8.280 nan 0.000 0.455 101 P HA 0.086 nan 4.420 nan 0.000 0.276 101 P C 0.206 177.341 177.300 -0.275 0.000 1.243 101 P CA 0.063 62.869 63.100 -0.489 0.000 0.768 101 P CB 0.909 32.063 31.700 -0.909 0.000 0.856 102 V N 0.282 120.128 119.914 -0.113 0.000 3.398 102 V HA 0.436 4.562 4.120 0.009 0.000 0.298 102 V C -0.230 176.091 176.094 0.379 0.000 1.496 102 V CA 0.136 62.543 62.300 0.179 0.000 1.044 102 V CB -0.721 31.196 31.823 0.157 0.000 0.880 102 V HN 0.558 nan 8.190 nan 0.000 0.443 103 H N -0.142 119.062 119.070 0.222 0.000 3.140 103 H HA 0.479 5.040 4.556 0.009 0.000 0.336 103 H C -1.977 173.561 175.328 0.349 0.000 1.142 103 H CA -0.924 55.328 56.048 0.339 0.000 1.308 103 H CB 1.581 31.442 29.762 0.165 0.000 1.970 103 H HN 0.154 nan 8.280 nan 0.000 0.521 104 F N 4.680 124.435 119.950 -0.326 0.000 2.413 104 F HA 0.525 5.057 4.527 0.008 0.000 0.359 104 F C 0.474 175.860 175.800 -0.689 0.000 1.122 104 F CA 0.426 58.190 58.000 -0.393 0.000 1.160 104 F CB 0.682 39.206 39.000 -0.793 0.000 1.146 104 F HN 0.726 nan 8.300 nan 0.000 0.514 105 A N 4.118 126.497 122.820 -0.735 0.000 2.115 105 A HA 0.633 4.959 4.320 0.009 0.000 0.211 105 A C 0.897 178.290 177.584 -0.319 0.000 1.169 105 A CA 0.681 52.478 52.037 -0.401 0.000 0.787 105 A CB -0.459 18.448 19.000 -0.154 0.000 0.858 105 A HN 1.032 nan 8.150 nan 0.000 0.474 106 G N -1.402 107.041 108.800 -0.594 0.000 2.338 106 G HA2 0.446 4.412 3.960 0.009 0.000 0.295 106 G HA3 0.446 4.412 3.960 0.009 0.000 0.295 106 G C -1.529 173.202 174.900 -0.282 0.000 1.461 106 G CA -0.739 44.191 45.100 -0.284 0.000 0.817 106 G HN 0.148 nan 8.290 nan 0.000 0.556 107 I N 1.314 121.881 120.570 -0.005 0.000 2.378 107 I HA 0.529 4.704 4.170 0.009 0.000 0.291 107 I C 1.324 177.489 176.117 0.079 0.000 0.992 107 I CA 0.621 61.975 61.300 0.090 0.000 1.154 107 I CB 1.626 39.736 38.000 0.182 0.000 1.315 107 I HN 1.456 nan 8.210 nan 0.000 0.448 108 G N 5.701 114.571 108.800 0.117 0.000 2.396 108 G HA2 -0.278 3.688 3.960 0.009 0.000 0.242 108 G HA3 -0.278 3.688 3.960 0.009 0.000 0.242 108 G C 0.284 175.239 174.900 0.092 0.000 1.069 108 G CA 0.624 45.813 45.100 0.149 0.000 0.633 108 G HN 0.778 nan 8.290 nan 0.000 0.517 109 R N -1.497 119.023 120.500 0.033 0.000 2.716 109 R HA 0.659 5.004 4.340 0.009 0.000 0.271 109 R C -0.766 175.512 176.300 -0.035 0.000 1.028 109 R CA -0.460 55.637 56.100 -0.004 0.000 0.883 109 R CB 0.316 30.617 30.300 0.001 0.000 1.250 109 R HN 0.260 nan 8.270 nan 0.000 0.465 110 c N 2.102 120.676 118.600 -0.044 0.000 2.443 110 c HA 0.566 5.141 4.570 0.009 0.000 0.369 110 c C -1.296 172.777 174.090 -0.028 0.000 1.241 110 c CA -0.657 55.640 56.329 -0.052 0.000 2.413 110 c CB 0.411 42.890 42.510 -0.052 0.000 2.451 110 c HN 0.707 nan 8.230 nan 0.000 0.595 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.101 63.100 0.001 0.000 0.800 111 P CB 0.000 31.711 31.700 0.018 0.000 0.726