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 2w9q_1_A DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 4 G C 0.000 174.907 174.900 0.011 0.000 0.946 4 G CA 0.000 45.104 45.100 0.007 0.000 0.502 5 I N 1.614 122.165 120.570 -0.032 0.000 2.353 5 I HA 0.652 4.820 4.170 -0.004 0.000 0.293 5 I C 0.433 176.538 176.117 -0.019 0.000 0.992 5 I CA -1.229 60.044 61.300 -0.045 0.000 1.268 5 I CB 1.675 39.541 38.000 -0.224 0.000 1.387 5 I HN 0.395 nan 8.210 nan 0.000 0.478 6 V N 1.912 121.843 119.914 0.028 0.000 2.962 6 V HA 0.473 4.591 4.120 -0.004 0.000 0.313 6 V C -0.332 175.796 176.094 0.058 0.000 1.099 6 V CA -0.935 61.387 62.300 0.037 0.000 0.971 6 V CB 1.759 33.615 31.823 0.054 0.000 1.028 6 V HN 0.828 nan 8.190 nan 0.000 0.430 7 N N 1.040 119.763 118.700 0.039 0.000 2.513 7 N HA 0.258 4.996 4.740 -0.004 0.000 0.268 7 N C -0.864 174.687 175.510 0.067 0.000 1.180 7 N CA -0.137 52.935 53.050 0.036 0.000 0.948 7 N CB 1.582 40.079 38.487 0.018 0.000 1.083 7 N HN 0.620 nan 8.380 nan 0.000 0.455 8 V N 6.133 126.083 119.914 0.060 0.000 2.383 8 V HA 0.193 4.311 4.120 -0.004 0.000 0.275 8 V C -1.068 175.063 176.094 0.062 0.000 1.036 8 V CA -1.317 61.041 62.300 0.097 0.000 0.889 8 V CB 1.501 33.366 31.823 0.070 0.000 0.985 8 V HN 0.718 nan 8.190 nan 0.000 0.459 9 P HA -0.043 nan 4.420 nan 0.000 0.221 9 P C 0.200 177.538 177.300 0.064 0.000 1.150 9 P CA 0.784 63.920 63.100 0.059 0.000 0.800 9 P CB 0.295 32.030 31.700 0.058 0.000 0.787 10 N N 0.642 119.404 118.700 0.102 0.000 2.813 10 N HA 0.147 4.885 4.740 -0.004 0.000 0.282 10 N C -1.999 173.603 175.510 0.154 0.000 1.748 10 N CA -1.339 51.775 53.050 0.106 0.000 0.860 10 N CB 1.026 39.575 38.487 0.104 0.000 1.204 10 N HN 0.157 nan 8.380 nan 0.000 0.490 11 P HA -0.058 nan 4.420 nan 0.000 0.227 11 P C 0.109 177.428 177.300 0.032 0.000 1.161 11 P CA 1.040 64.086 63.100 -0.091 0.000 0.788 11 P CB 0.378 31.969 31.700 -0.182 0.000 0.822 12 N N 0.691 119.450 118.700 0.098 0.000 2.451 12 N HA 0.021 4.759 4.740 -0.004 0.000 0.264 12 N C 0.108 175.716 175.510 0.162 0.000 1.167 12 N CA -0.527 52.613 53.050 0.151 0.000 0.898 12 N CB -0.659 37.895 38.487 0.112 0.000 1.176 12 N HN 0.110 nan 8.380 nan 0.000 0.507 13 N N -1.833 116.985 118.700 0.197 0.000 2.366 13 N HA 0.054 4.792 4.740 -0.004 0.000 0.277 13 N C 1.508 177.080 175.510 0.103 0.000 1.275 13 N CA 0.106 53.236 53.050 0.133 0.000 0.964 13 N CB -0.372 38.185 38.487 0.117 0.000 1.167 13 N HN 0.075 nan 8.380 nan 0.000 0.568 14 T N -2.294 112.283 114.554 0.039 0.000 2.592 14 T HA -0.361 3.987 4.350 -0.004 0.000 0.267 14 T C 1.474 176.143 174.700 -0.052 0.000 1.060 14 T CA 1.911 64.009 62.100 -0.004 0.000 1.167 14 T CB -0.557 68.298 68.868 -0.022 0.000 0.863 14 T HN 0.655 nan 8.240 nan 0.000 0.431 15 K N 0.161 120.481 120.400 -0.133 0.000 2.097 15 K HA -0.017 4.301 4.320 -0.004 0.000 0.205 15 K C 2.205 178.653 176.600 -0.253 0.000 1.050 15 K CA 1.244 57.376 56.287 -0.260 0.000 0.938 15 K CB -0.330 31.902 32.500 -0.447 0.000 0.718 15 K HN 0.539 nan 8.250 nan 0.000 0.442 16 F N 1.267 121.141 119.950 -0.126 0.000 2.234 16 F HA -0.075 4.449 4.527 -0.005 0.000 0.296 16 F C 2.602 178.317 175.800 -0.142 0.000 1.089 16 F CA 0.548 58.461 58.000 -0.145 0.000 1.343 16 F CB 0.146 39.079 39.000 -0.112 0.000 1.040 16 F HN 0.109 nan 8.300 nan 0.000 0.498 17 Q N 0.250 120.090 119.800 0.066 0.000 2.119 17 Q HA -0.210 4.128 4.340 -0.004 0.000 0.201 17 Q C 1.849 177.635 176.000 -0.356 0.000 0.972 17 Q CA 1.487 57.179 55.803 -0.184 0.000 0.847 17 Q CB -0.198 28.548 28.738 0.013 0.000 0.903 17 Q HN 0.526 nan 8.270 nan 0.000 0.433 18 E N 0.192 120.293 120.200 -0.165 0.000 2.152 18 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 18 E C 1.805 178.361 176.600 -0.075 0.000 0.983 18 E CA 0.464 56.785 56.400 -0.132 0.000 0.818 18 E CB 0.117 29.756 29.700 -0.102 0.000 0.758 18 E HN 0.122 nan 8.360 nan 0.000 0.467 19 L N 0.580 121.779 121.223 -0.039 0.000 2.056 19 L HA -0.121 4.217 4.340 -0.004 0.000 0.207 19 L C 2.218 179.162 176.870 0.123 0.000 1.078 19 L CA 1.699 56.582 54.840 0.072 0.000 0.749 19 L CB -0.621 41.498 42.059 0.101 0.000 0.901 19 L HN 0.067 nan 8.230 nan 0.000 0.433 20 A N -0.932 121.868 122.820 -0.032 0.000 1.897 20 A HA -0.178 4.140 4.320 -0.004 0.000 0.215 20 A C 2.423 179.908 177.584 -0.165 0.000 1.181 20 A CA 1.312 53.297 52.037 -0.088 0.000 0.620 20 A CB -0.429 18.469 19.000 -0.170 0.000 0.821 20 A HN 0.329 nan 8.150 nan 0.000 0.443 21 R N -1.644 118.638 120.500 -0.364 0.000 2.091 21 R HA -0.165 4.172 4.340 -0.004 0.000 0.238 21 R C 1.983 178.263 176.300 -0.033 0.000 1.136 21 R CA 1.704 57.676 56.100 -0.213 0.000 0.959 21 R CB -0.559 29.606 30.300 -0.225 0.000 0.856 21 R HN 0.644 nan 8.270 nan 0.000 0.437 22 F N 1.320 121.207 119.950 -0.105 0.000 2.095 22 F HA -0.196 4.319 4.527 -0.019 0.000 0.298 22 F C 2.195 177.983 175.800 -0.021 0.000 1.104 22 F CA 1.478 59.438 58.000 -0.066 0.000 1.232 22 F CB -0.551 38.404 39.000 -0.075 0.000 0.987 22 F HN -0.028 nan 8.300 nan 0.000 0.475 23 A N 1.164 123.787 122.820 -0.328 0.000 1.933 23 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 23 A C 2.285 179.797 177.584 -0.120 0.000 1.175 23 A CA 1.828 53.695 52.037 -0.283 0.000 0.628 23 A CB -1.040 18.034 19.000 0.123 0.000 0.814 23 A HN 0.483 nan 8.150 nan 0.000 0.444 24 I N -0.329 120.253 120.570 0.020 0.000 2.202 24 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 24 I C 2.689 178.742 176.117 -0.107 0.000 1.091 24 I CA 2.016 63.325 61.300 0.015 0.000 1.368 24 I CB -1.339 36.714 38.000 0.088 0.000 1.058 24 I HN 0.536 nan 8.210 nan 0.000 0.410 25 Q N 1.457 121.180 119.800 -0.128 0.000 2.181 25 Q HA -0.266 4.072 4.340 -0.004 0.000 0.205 25 Q C 1.713 177.573 176.000 -0.234 0.000 0.980 25 Q CA 2.258 57.970 55.803 -0.151 0.000 0.862 25 Q CB -0.331 28.347 28.738 -0.099 0.000 0.905 25 Q HN 0.509 nan 8.270 nan 0.000 0.429 26 D N -1.499 118.679 120.400 -0.371 0.000 2.097 26 D HA -0.217 4.420 4.640 -0.004 0.000 0.195 26 D C 1.562 177.677 176.300 -0.308 0.000 0.989 26 D CA 1.313 55.084 54.000 -0.381 0.000 0.827 26 D CB -0.263 40.222 40.800 -0.525 0.000 0.966 26 D HN 0.447 nan 8.370 nan 0.000 0.456 27 Y N 0.981 120.973 120.300 -0.513 0.000 2.145 27 Y HA -0.208 4.340 4.550 -0.003 0.000 0.286 27 Y C 1.962 177.613 175.900 -0.416 0.000 1.145 27 Y CA 1.758 59.491 58.100 -0.611 0.000 1.148 27 Y CB -0.364 37.366 38.460 -1.217 0.000 0.981 27 Y HN -0.006 nan 8.280 nan 0.000 0.507 28 N N 0.453 118.978 118.700 -0.293 0.000 2.120 28 N HA -0.179 4.558 4.740 -0.004 0.000 0.188 28 N C 1.842 177.165 175.510 -0.311 0.000 1.024 28 N CA 1.481 54.353 53.050 -0.296 0.000 0.852 28 N CB -0.443 37.916 38.487 -0.214 0.000 1.003 28 N HN 0.375 nan 8.380 nan 0.000 0.424 29 K N 0.751 120.996 120.400 -0.258 0.000 2.026 29 K HA -0.089 4.228 4.320 -0.004 0.000 0.208 29 K C 1.312 177.780 176.600 -0.219 0.000 1.048 29 K CA 1.300 57.462 56.287 -0.209 0.000 0.929 29 K CB 0.129 32.529 32.500 -0.167 0.000 0.713 29 K HN -0.084 nan 8.250 nan 0.000 0.439 30 K N 0.118 120.356 120.400 -0.269 0.000 2.296 30 K HA -0.010 4.308 4.320 -0.004 0.000 0.200 30 K C 1.798 178.221 176.600 -0.295 0.000 1.048 30 K CA 0.895 57.031 56.287 -0.251 0.000 0.966 30 K CB 0.257 32.612 32.500 -0.242 0.000 0.754 30 K HN 0.114 nan 8.250 nan 0.000 0.466 31 Q N -0.276 119.265 119.800 -0.430 0.000 2.352 31 Q HA 0.097 4.435 4.340 -0.004 0.000 0.212 31 Q C -0.316 175.524 176.000 -0.267 0.000 0.888 31 Q CA 0.079 55.628 55.803 -0.423 0.000 0.934 31 Q CB 0.186 28.461 28.738 -0.772 0.000 1.093 31 Q HN 0.285 nan 8.270 nan 0.000 0.523 32 N N 0.162 118.722 118.700 -0.234 0.000 2.738 32 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 32 N C -1.201 174.257 175.510 -0.086 0.000 1.047 32 N CA 0.786 53.751 53.050 -0.141 0.000 0.707 32 N CB -0.869 37.578 38.487 -0.066 0.000 0.937 32 N HN 0.299 nan 8.380 nan 0.000 0.545 33 A N 0.055 122.763 122.820 -0.186 0.000 2.313 33 A HA 0.754 5.072 4.320 -0.004 0.000 0.323 33 A C -0.174 177.305 177.584 -0.176 0.000 1.133 33 A CA -0.501 51.520 52.037 -0.028 0.000 0.847 33 A CB 0.842 19.817 19.000 -0.042 0.000 1.308 33 A HN 0.526 nan 8.150 nan 0.000 0.475 34 H N -0.233 118.850 119.070 0.022 0.000 2.562 34 H HA 0.385 4.941 4.556 -0.001 0.000 0.249 34 H C -0.917 174.440 175.328 0.047 0.000 1.195 34 H CA -0.370 55.694 56.048 0.026 0.000 0.938 34 H CB -0.152 29.622 29.762 0.020 0.000 1.891 34 H HN 0.346 nan 8.280 nan 0.000 0.595 35 L N 1.675 122.965 121.223 0.112 0.000 2.456 35 L HA 0.094 4.431 4.340 -0.004 0.000 0.272 35 L C 0.508 177.417 176.870 0.064 0.000 1.189 35 L CA 0.582 55.466 54.840 0.073 0.000 0.846 35 L CB 0.474 42.518 42.059 -0.025 0.000 1.111 35 L HN 0.332 nan 8.230 nan 0.000 0.475 36 E N 2.923 123.168 120.200 0.076 0.000 2.185 36 E HA 0.198 4.546 4.350 -0.004 0.000 0.261 36 E C -1.046 175.627 176.600 0.122 0.000 0.879 36 E CA -0.703 55.755 56.400 0.097 0.000 0.756 36 E CB 1.532 31.282 29.700 0.083 0.000 1.152 36 E HN 0.323 nan 8.360 nan 0.000 0.416 37 F N 3.451 123.409 119.950 0.015 0.000 2.572 37 F HA -0.012 4.514 4.527 -0.001 0.000 0.370 37 F C 0.368 176.185 175.800 0.029 0.000 1.103 37 F CA 0.324 58.337 58.000 0.021 0.000 1.286 37 F CB 0.634 39.649 39.000 0.025 0.000 1.105 37 F HN 0.222 nan 8.300 nan 0.000 0.583 38 V N 3.206 122.733 119.914 -0.646 0.000 2.939 38 V HA 0.182 4.300 4.120 -0.004 0.000 0.228 38 V C -0.462 174.976 176.094 -1.094 0.000 1.162 38 V CA 0.774 62.731 62.300 -0.573 0.000 1.222 38 V CB 0.013 31.658 31.823 -0.298 0.000 1.053 38 V HN 0.820 nan 8.190 nan 0.000 0.504 39 E N -0.120 119.325 120.200 -1.260 0.000 2.380 39 E HA 0.349 4.697 4.350 -0.004 0.000 0.281 39 E C -1.620 174.758 176.600 -0.371 0.000 0.999 39 E CA -0.700 55.243 56.400 -0.763 0.000 0.800 39 E CB 1.065 30.593 29.700 -0.287 0.000 1.228 39 E HN 0.378 nan 8.360 nan 0.000 0.436 40 N N 1.271 120.015 118.700 0.073 0.000 2.513 40 N HA 0.210 4.948 4.740 -0.004 0.000 0.274 40 N C -0.193 175.324 175.510 0.011 0.000 1.189 40 N CA -0.409 52.717 53.050 0.127 0.000 0.975 40 N CB 0.945 39.523 38.487 0.152 0.000 1.157 40 N HN 0.359 nan 8.380 nan 0.000 0.465 41 L N 0.921 122.137 121.223 -0.012 0.000 2.609 41 L HA 0.321 4.659 4.340 -0.004 0.000 0.230 41 L C -0.296 176.552 176.870 -0.036 0.000 1.064 41 L CA 0.489 55.311 54.840 -0.030 0.000 0.873 41 L CB -0.247 41.790 42.059 -0.036 0.000 1.139 41 L HN 0.671 nan 8.230 nan 0.000 0.490 42 N N -1.566 117.103 118.700 -0.051 0.000 2.647 42 N HA 0.461 5.199 4.740 -0.004 0.000 0.259 42 N C -1.913 173.525 175.510 -0.119 0.000 1.098 42 N CA -0.322 52.687 53.050 -0.069 0.000 0.984 42 N CB 1.585 40.045 38.487 -0.045 0.000 1.683 42 N HN -0.275 nan 8.380 nan 0.000 0.501 43 V N 2.483 122.290 119.914 -0.179 0.000 2.709 43 V HA 0.609 4.727 4.120 -0.004 0.000 0.308 43 V C -0.496 175.551 176.094 -0.077 0.000 1.062 43 V CA -0.594 61.552 62.300 -0.256 0.000 0.901 43 V CB 1.892 33.211 31.823 -0.841 0.000 1.003 43 V HN 0.638 nan 8.190 nan 0.000 0.425 44 K N 2.984 123.428 120.400 0.074 0.000 2.443 44 K HA 0.778 5.096 4.320 -0.004 0.000 0.251 44 K C -1.147 175.661 176.600 0.348 0.000 0.972 44 K CA -0.849 55.527 56.287 0.149 0.000 0.833 44 K CB 3.048 35.577 32.500 0.048 0.000 1.317 44 K HN 0.933 nan 8.250 nan 0.000 0.441 45 E N 1.281 121.655 120.200 0.290 0.000 2.366 45 E HA 0.296 4.643 4.350 -0.004 0.000 0.278 45 E C -1.427 175.282 176.600 0.182 0.000 0.923 45 E CA -0.933 55.644 56.400 0.295 0.000 0.761 45 E CB 2.059 31.978 29.700 0.365 0.000 1.231 45 E HN 0.398 nan 8.360 nan 0.000 0.443 46 Q N 1.158 121.048 119.800 0.149 0.000 2.397 46 Q HA 0.466 4.804 4.340 -0.004 0.000 0.275 46 Q C -0.999 175.036 176.000 0.059 0.000 1.090 46 Q CA -1.238 54.635 55.803 0.116 0.000 0.809 46 Q CB 3.129 31.965 28.738 0.164 0.000 1.362 46 Q HN 0.437 nan 8.270 nan 0.000 0.431 47 V N 2.483 122.434 119.914 0.062 0.000 2.432 47 V HA 0.285 4.403 4.120 -0.004 0.000 0.275 47 V C 0.048 176.180 176.094 0.062 0.000 1.043 47 V CA -0.022 62.318 62.300 0.067 0.000 0.925 47 V CB 1.101 32.965 31.823 0.069 0.000 0.985 47 V HN 0.649 nan 8.190 nan 0.000 0.466 48 V N 3.662 123.626 119.914 0.084 0.000 6.568 48 V HA 0.640 4.758 4.120 -0.004 0.000 0.285 48 V C 0.499 176.683 176.094 0.151 0.000 1.659 48 V CA 0.050 62.384 62.300 0.058 0.000 0.618 48 V CB 1.714 33.519 31.823 -0.030 0.000 1.519 48 V HN 0.772 nan 8.190 nan 0.000 0.382 49 A N 0.085 123.050 122.820 0.242 0.000 3.078 49 A HA 0.706 5.024 4.320 -0.004 0.000 0.279 49 A C 0.441 178.375 177.584 0.584 0.000 1.594 49 A CA 0.699 52.966 52.037 0.384 0.000 1.301 49 A CB -1.097 18.161 19.000 0.430 0.000 1.162 49 A HN 1.910 nan 8.150 nan 0.000 0.585 50 G N 0.386 109.465 108.800 0.465 0.000 2.384 50 G HA2 0.009 3.966 3.960 -0.004 0.000 0.204 50 G HA3 0.009 3.966 3.960 -0.004 0.000 0.204 50 G C -0.820 174.240 174.900 0.268 0.000 1.237 50 G CA -0.515 44.823 45.100 0.397 0.000 1.060 50 G HN 0.547 nan 8.290 nan 0.000 0.514 51 I N 0.607 121.260 120.570 0.139 0.000 2.530 51 I HA 0.537 4.704 4.170 -0.004 0.000 0.297 51 I C -0.028 176.017 176.117 -0.119 0.000 1.011 51 I CA -0.711 60.534 61.300 -0.092 0.000 1.107 51 I CB 1.723 39.538 38.000 -0.309 0.000 1.285 51 I HN 0.483 nan 8.210 nan 0.000 0.436 52 M N 6.050 125.545 119.600 -0.175 0.000 2.066 52 M HA 0.316 4.794 4.480 -0.004 0.000 0.340 52 M C -1.448 174.733 176.300 -0.198 0.000 1.053 52 M CA -0.637 54.578 55.300 -0.142 0.000 0.983 52 M CB 0.639 33.184 32.600 -0.092 0.000 1.520 52 M HN 0.233 nan 8.290 nan 0.000 0.428 53 Y N 3.790 124.140 120.300 0.084 0.000 2.353 53 Y HA 0.309 4.856 4.550 -0.006 0.000 0.340 53 Y C -0.680 175.200 175.900 -0.032 0.000 0.972 53 Y CA -0.560 57.611 58.100 0.118 0.000 1.157 53 Y CB 0.529 39.118 38.460 0.215 0.000 1.157 53 Y HN 0.391 nan 8.280 nan 0.000 0.495 54 Y N 4.244 124.669 120.300 0.208 0.000 2.700 54 Y HA 0.436 4.986 4.550 -0.000 0.000 0.333 54 Y C -0.117 175.799 175.900 0.027 0.000 1.036 54 Y CA -0.610 57.546 58.100 0.093 0.000 1.287 54 Y CB 0.076 38.569 38.460 0.056 0.000 1.132 54 Y HN 0.408 nan 8.280 nan 0.000 0.510 55 I N 2.818 123.464 120.570 0.125 0.000 2.359 55 I HA 0.335 4.503 4.170 -0.004 0.000 0.294 55 I C -0.095 176.028 176.117 0.011 0.000 0.987 55 I CA -0.430 60.880 61.300 0.016 0.000 1.225 55 I CB 1.544 39.540 38.000 -0.006 0.000 1.366 55 I HN 0.386 nan 8.210 nan 0.000 0.466 56 T N 7.556 122.106 114.554 -0.007 0.000 2.779 56 T HA 0.645 4.993 4.350 -0.004 0.000 0.280 56 T C -0.429 174.269 174.700 -0.003 0.000 0.987 56 T CA -0.544 61.548 62.100 -0.014 0.000 0.966 56 T CB 1.122 69.978 68.868 -0.021 0.000 0.933 56 T HN 0.357 nan 8.240 nan 0.000 0.442 57 L N 0.192 121.423 121.223 0.013 0.000 2.403 57 L HA 1.027 5.365 4.340 -0.004 0.000 0.253 57 L C -1.120 175.767 176.870 0.027 0.000 1.045 57 L CA -1.550 53.311 54.840 0.035 0.000 0.845 57 L CB 1.031 43.190 42.059 0.166 0.000 1.447 57 L HN 0.641 nan 8.230 nan 0.000 0.411 58 A N 0.691 123.477 122.820 -0.056 0.000 2.292 58 A HA 0.933 5.251 4.320 -0.004 0.000 0.319 58 A C -0.169 177.403 177.584 -0.020 0.000 1.206 58 A CA 0.094 52.113 52.037 -0.029 0.000 0.835 58 A CB 0.932 19.873 19.000 -0.098 0.000 1.164 58 A HN 1.530 nan 8.150 nan 0.000 0.505 59 A N 1.627 124.547 122.820 0.167 0.000 2.454 59 A HA 0.865 5.183 4.320 -0.004 0.000 0.302 59 A C 0.057 177.740 177.584 0.165 0.000 1.079 59 A CA -0.047 52.062 52.037 0.121 0.000 0.731 59 A CB 1.160 20.165 19.000 0.008 0.000 1.299 59 A HN 1.562 nan 8.150 nan 0.000 0.413 60 T N -0.890 113.723 114.554 0.098 0.000 2.867 60 T HA 0.594 4.942 4.350 -0.004 0.000 0.282 60 T C -0.979 173.793 174.700 0.121 0.000 1.000 60 T CA -0.534 61.627 62.100 0.102 0.000 1.042 60 T CB 1.440 70.344 68.868 0.060 0.000 0.973 60 T HN 0.447 nan 8.240 nan 0.000 0.465 61 D N 2.021 122.502 120.400 0.134 0.000 2.414 61 D HA 0.214 4.852 4.640 -0.004 0.000 0.232 61 D C -0.685 175.672 176.300 0.095 0.000 1.070 61 D CA -0.448 53.636 54.000 0.139 0.000 0.839 61 D CB 1.175 42.084 40.800 0.182 0.000 1.079 61 D HN 0.564 nan 8.370 nan 0.000 0.521 62 D N 2.706 123.160 120.400 0.091 0.000 2.686 62 D HA 0.137 4.775 4.640 -0.004 0.000 0.278 62 D C 0.549 176.864 176.300 0.026 0.000 1.453 62 D CA 0.609 54.644 54.000 0.057 0.000 1.348 62 D CB 0.080 40.918 40.800 0.063 0.000 1.158 62 D HN 0.416 nan 8.370 nan 0.000 0.559 63 A N 0.962 123.803 122.820 0.035 0.000 2.487 63 A HA 0.471 4.788 4.320 -0.004 0.000 0.192 63 A C 1.488 179.090 177.584 0.030 0.000 1.709 63 A CA 0.198 52.251 52.037 0.025 0.000 1.105 63 A CB -0.430 18.585 19.000 0.026 0.000 1.081 63 A HN 0.626 nan 8.150 nan 0.000 0.445 64 G N 0.709 109.533 108.800 0.041 0.000 2.225 64 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.267 64 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.267 64 G C -0.134 174.788 174.900 0.036 0.000 1.024 64 G CA 0.722 45.845 45.100 0.038 0.000 0.784 64 G HN 0.456 nan 8.290 nan 0.000 0.507 65 K N 0.575 121.003 120.400 0.046 0.000 2.297 65 K HA 0.323 4.640 4.320 -0.004 0.000 0.286 65 K C 0.726 177.357 176.600 0.052 0.000 1.053 65 K CA -0.153 56.158 56.287 0.040 0.000 0.940 65 K CB 1.138 33.662 32.500 0.040 0.000 1.019 65 K HN 0.413 nan 8.250 nan 0.000 0.475 66 K N 2.726 123.144 120.400 0.030 0.000 2.249 66 K HA 0.242 4.560 4.320 -0.004 0.000 0.280 66 K C -0.024 176.585 176.600 0.014 0.000 1.033 66 K CA -0.169 56.137 56.287 0.032 0.000 0.946 66 K CB 0.874 33.375 32.500 0.002 0.000 1.005 66 K HN 0.311 nan 8.250 nan 0.000 0.469 67 K N 2.318 122.738 120.400 0.035 0.000 2.469 67 K HA 0.428 4.746 4.320 -0.004 0.000 0.254 67 K C -0.833 175.645 176.600 -0.203 0.000 0.939 67 K CA -0.948 55.258 56.287 -0.136 0.000 0.812 67 K CB 1.742 34.096 32.500 -0.242 0.000 1.301 67 K HN 0.305 nan 8.250 nan 0.000 0.433 68 I N 2.843 123.219 120.570 -0.324 0.000 2.331 68 I HA 0.298 4.466 4.170 -0.004 0.000 0.292 68 I C -0.447 175.403 176.117 -0.445 0.000 0.998 68 I CA -0.335 60.823 61.300 -0.236 0.000 1.267 68 I CB -0.124 37.782 38.000 -0.158 0.000 1.386 68 I HN 0.525 nan 8.210 nan 0.000 0.476 69 Y N 4.391 124.596 120.300 -0.157 0.000 2.602 69 Y HA 0.556 5.105 4.550 -0.001 0.000 0.342 69 Y C 0.170 175.899 175.900 -0.284 0.000 1.029 69 Y CA -0.963 56.972 58.100 -0.275 0.000 1.080 69 Y CB 2.109 40.288 38.460 -0.469 0.000 1.284 69 Y HN 0.405 nan 8.280 nan 0.000 0.485 70 K N 1.255 121.547 120.400 -0.179 0.000 2.541 70 K HA 0.852 5.169 4.320 -0.004 0.000 0.250 70 K C -1.895 174.557 176.600 -0.245 0.000 0.950 70 K CA -0.580 55.618 56.287 -0.149 0.000 0.805 70 K CB 1.382 33.855 32.500 -0.046 0.000 1.166 70 K HN 0.775 nan 8.250 nan 0.000 0.430 71 A N 4.121 126.823 122.820 -0.198 0.000 2.337 71 A HA 0.553 4.871 4.320 -0.004 0.000 0.329 71 A C -1.165 176.419 177.584 -0.001 0.000 1.146 71 A CA -0.836 51.136 52.037 -0.109 0.000 0.800 71 A CB 0.891 19.845 19.000 -0.078 0.000 1.220 71 A HN 0.742 nan 8.150 nan 0.000 0.472 72 K N 2.082 122.483 120.400 0.002 0.000 2.425 72 K HA 0.519 4.836 4.320 -0.004 0.000 0.259 72 K C -1.136 175.481 176.600 0.028 0.000 0.978 72 K CA -0.071 56.151 56.287 -0.109 0.000 0.883 72 K CB 1.829 34.190 32.500 -0.232 0.000 1.110 72 K HN 0.705 nan 8.250 nan 0.000 0.436 73 I N 0.438 121.074 120.570 0.110 0.000 2.465 73 I HA 0.470 4.638 4.170 -0.004 0.000 0.291 73 I C -1.354 174.945 176.117 0.304 0.000 1.014 73 I CA -0.790 60.655 61.300 0.242 0.000 1.093 73 I CB 1.108 39.300 38.000 0.319 0.000 1.267 73 I HN 0.635 nan 8.210 nan 0.000 0.431 74 W N 8.568 129.926 121.300 0.098 0.000 2.331 74 W HA 0.643 5.301 4.660 -0.003 0.000 0.306 74 W C -1.514 175.120 176.519 0.192 0.000 1.162 74 W CA -0.885 56.533 57.345 0.122 0.000 1.232 74 W CB 1.281 30.859 29.460 0.196 0.000 1.235 74 W HN 0.418 nan 8.180 nan 0.000 0.479 75 V N 7.368 127.326 119.914 0.073 0.000 2.733 75 V HA 0.568 4.686 4.120 -0.004 0.000 0.306 75 V C -1.251 174.673 176.094 -0.284 0.000 1.084 75 V CA -1.051 61.186 62.300 -0.105 0.000 0.905 75 V CB 1.946 33.791 31.823 0.037 0.000 1.010 75 V HN 0.458 nan 8.190 nan 0.000 0.424 76 K N 4.804 124.910 120.400 -0.489 0.000 2.575 76 K HA 0.388 4.705 4.320 -0.004 0.000 0.236 76 K C 0.171 176.185 176.600 -0.976 0.000 0.976 76 K CA -0.533 55.113 56.287 -1.068 0.000 0.985 76 K CB 1.894 33.462 32.500 -1.553 0.000 1.198 76 K HN 0.768 nan 8.250 nan 0.000 0.464 77 E N 1.889 121.654 120.200 -0.725 0.000 2.065 77 E HA -0.241 4.107 4.350 -0.004 0.000 0.201 77 E C 1.556 178.029 176.600 -0.212 0.000 1.016 77 E CA 2.071 58.281 56.400 -0.317 0.000 0.818 77 E CB -0.177 29.498 29.700 -0.041 0.000 0.749 77 E HN 0.700 nan 8.360 nan 0.000 0.453 78 W N 1.599 122.877 121.300 -0.037 0.000 2.374 78 W HA -0.116 4.546 4.660 0.002 0.000 0.288 78 W C 0.981 177.474 176.519 -0.043 0.000 1.218 78 W CA 1.317 58.639 57.345 -0.038 0.000 1.245 78 W CB -0.737 28.700 29.460 -0.038 0.000 1.126 78 W HN 0.286 nan 8.180 nan 0.000 0.545 79 E N 1.816 121.950 120.200 -0.111 0.000 2.569 79 E HA -0.011 4.337 4.350 -0.004 0.000 0.205 79 E C 0.181 176.708 176.600 -0.121 0.000 1.006 79 E CA 0.188 56.546 56.400 -0.069 0.000 0.985 79 E CB -0.885 28.756 29.700 -0.099 0.000 1.060 79 E HN 0.089 nan 8.360 nan 0.000 0.460 80 D N 1.156 121.462 120.400 -0.157 0.000 2.916 80 D HA -0.290 4.348 4.640 -0.004 0.000 0.211 80 D C -1.047 175.149 176.300 -0.173 0.000 1.260 80 D CA 0.673 54.572 54.000 -0.168 0.000 0.711 80 D CB -1.800 38.927 40.800 -0.121 0.000 0.915 80 D HN 0.376 nan 8.370 nan 0.000 0.391 81 F N 0.598 120.292 119.950 -0.426 0.000 2.402 81 F HA 0.492 5.017 4.527 -0.003 0.000 0.355 81 F C -0.150 175.377 175.800 -0.455 0.000 1.123 81 F CA -0.860 56.871 58.000 -0.449 0.000 1.021 81 F CB 1.262 39.903 39.000 -0.598 0.000 1.160 81 F HN -0.094 nan 8.300 nan 0.000 0.451 82 K N 6.274 126.125 120.400 -0.914 0.000 2.376 82 K HA 0.377 4.695 4.320 -0.004 0.000 0.257 82 K C -1.303 174.893 176.600 -0.673 0.000 0.939 82 K CA -1.028 54.781 56.287 -0.797 0.000 0.809 82 K CB 2.198 34.041 32.500 -1.094 0.000 1.121 82 K HN 0.588 nan 8.250 nan 0.000 0.425 83 K N 2.904 123.116 120.400 -0.313 0.000 2.565 83 K HA 0.211 4.529 4.320 -0.004 0.000 0.249 83 K C -1.027 175.708 176.600 0.226 0.000 0.958 83 K CA -0.621 55.645 56.287 -0.035 0.000 0.806 83 K CB 1.748 34.204 32.500 -0.074 0.000 1.194 83 K HN 0.289 nan 8.250 nan 0.000 0.434 84 V N 5.510 125.548 119.914 0.206 0.000 2.421 84 V HA -0.014 4.104 4.120 -0.004 0.000 0.271 84 V C 1.461 177.644 176.094 0.149 0.000 1.031 84 V CA -0.066 62.331 62.300 0.162 0.000 1.032 84 V CB 0.584 32.437 31.823 0.051 0.000 1.009 84 V HN 0.719 nan 8.190 nan 0.000 0.477 85 V N 1.796 121.799 119.914 0.149 0.000 2.599 85 V HA 0.315 4.433 4.120 -0.004 0.000 0.245 85 V C 0.631 176.782 176.094 0.096 0.000 1.046 85 V CA 0.891 63.258 62.300 0.111 0.000 1.065 85 V CB 0.091 31.950 31.823 0.060 0.000 0.703 85 V HN 0.795 nan 8.190 nan 0.000 0.464 86 E N -1.359 118.904 120.200 0.105 0.000 2.433 86 E HA 0.639 4.987 4.350 -0.004 0.000 0.278 86 E C -2.134 174.592 176.600 0.209 0.000 0.976 86 E CA -0.780 55.703 56.400 0.139 0.000 0.793 86 E CB 2.855 32.611 29.700 0.093 0.000 1.311 86 E HN 0.214 nan 8.360 nan 0.000 0.460 87 F N 2.608 122.590 119.950 0.053 0.000 2.722 87 F HA 0.417 4.944 4.527 -0.000 0.000 0.336 87 F C -1.599 174.228 175.800 0.046 0.000 1.216 87 F CA -0.251 57.761 58.000 0.020 0.000 1.065 87 F CB 0.839 39.831 39.000 -0.013 0.000 1.325 87 F HN 0.462 nan 8.300 nan 0.000 0.524 88 K N 4.476 124.916 120.400 0.066 0.000 2.571 88 K HA 0.641 4.958 4.320 -0.004 0.000 0.289 88 K C -2.050 174.570 176.600 0.034 0.000 1.028 88 K CA -1.158 55.212 56.287 0.137 0.000 0.895 88 K CB 1.905 34.466 32.500 0.102 0.000 1.534 88 K HN 0.565 nan 8.250 nan 0.000 0.421 89 L N 1.491 122.713 121.223 -0.002 0.000 2.418 89 L HA 0.300 4.638 4.340 -0.004 0.000 0.265 89 L C 0.107 176.907 176.870 -0.118 0.000 1.143 89 L CA -0.691 54.037 54.840 -0.187 0.000 0.809 89 L CB 1.453 43.401 42.059 -0.185 0.000 1.124 89 L HN 0.404 nan 8.230 nan 0.000 0.456 90 V N 0.000 119.824 119.914 -0.150 0.000 2.409 90 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 90 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 90 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556