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 1aud_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLH AIFSRFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKMKGTF DATA SEQUENCE V 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 V N 2.693 122.620 119.914 0.020 0.000 2.383 2 V HA 0.426 4.544 4.120 -0.003 0.000 0.264 2 V C -2.311 173.798 176.094 0.026 0.000 1.001 2 V CA -0.786 61.527 62.300 0.021 0.000 0.828 2 V CB 0.540 32.374 31.823 0.018 0.000 1.069 2 V HN 0.755 nan 8.190 nan 0.000 0.451 3 P HA 0.281 nan 4.420 nan 0.000 0.282 3 P C 0.987 178.311 177.300 0.039 0.000 1.262 3 P CA -0.355 62.769 63.100 0.039 0.000 0.773 3 P CB 1.218 32.945 31.700 0.045 0.000 0.879 4 E N 1.972 122.195 120.200 0.039 0.000 2.130 4 E HA -0.152 4.197 4.350 -0.003 0.000 0.196 4 E C -0.368 176.259 176.600 0.043 0.000 0.998 4 E CA 0.725 57.145 56.400 0.034 0.000 0.806 4 E CB -0.973 28.745 29.700 0.029 0.000 0.738 4 E HN 0.530 nan 8.360 nan 0.000 0.459 5 T N 1.067 115.660 114.554 0.064 0.000 1.309 5 T HA -0.204 4.144 4.350 -0.003 0.000 0.685 5 T C -0.454 174.290 174.700 0.073 0.000 0.967 5 T CA 0.958 63.113 62.100 0.093 0.000 3.630 5 T CB -1.199 67.717 68.868 0.080 0.000 2.070 5 T HN 0.705 nan 8.240 nan 0.000 0.393 6 R N 1.343 121.887 120.500 0.074 0.000 2.771 6 R HA 0.814 5.152 4.340 -0.003 0.000 0.274 6 R C -3.326 172.815 176.300 -0.264 0.000 0.987 6 R CA -2.556 53.518 56.100 -0.044 0.000 0.908 6 R CB 1.815 32.088 30.300 -0.044 0.000 1.213 6 R HN 0.260 nan 8.270 nan 0.000 0.468 7 P HA 0.332 nan 4.420 nan 0.000 0.278 7 P C -1.227 175.614 177.300 -0.766 0.000 1.238 7 P CA -0.371 62.183 63.100 -0.910 0.000 0.794 7 P CB 0.935 32.379 31.700 -0.427 0.000 0.955 8 N N -0.392 117.733 118.700 -0.958 0.000 3.243 8 N HA 0.215 4.953 4.740 -0.003 0.000 0.280 8 N C 0.412 175.874 175.510 -0.079 0.000 1.545 8 N CA -0.480 52.392 53.050 -0.297 0.000 0.854 8 N CB 0.513 38.942 38.487 -0.096 0.000 1.612 8 N HN 0.405 nan 8.380 nan 0.000 0.577 9 H N -1.225 117.861 119.070 0.027 0.000 2.399 9 H HA 0.334 4.888 4.556 -0.003 0.000 0.300 9 H C -0.138 175.285 175.328 0.159 0.000 1.048 9 H CA 1.043 57.148 56.048 0.096 0.000 1.370 9 H CB 0.519 30.320 29.762 0.065 0.000 1.428 9 H HN 0.275 nan 8.280 nan 0.000 0.534 10 T N 1.699 116.431 114.554 0.297 0.000 2.859 10 T HA 0.396 4.745 4.350 -0.003 0.000 0.281 10 T C -0.305 174.536 174.700 0.236 0.000 1.005 10 T CA -0.635 61.592 62.100 0.211 0.000 1.025 10 T CB 1.428 70.405 68.868 0.182 0.000 0.977 10 T HN 0.264 nan 8.240 nan 0.000 0.458 11 I N 0.468 121.091 120.570 0.089 0.000 2.525 11 I HA 0.704 4.872 4.170 -0.003 0.000 0.301 11 I C -1.001 175.107 176.117 -0.015 0.000 0.992 11 I CA -1.258 60.068 61.300 0.045 0.000 1.162 11 I CB 1.131 39.023 38.000 -0.181 0.000 1.332 11 I HN 0.547 nan 8.210 nan 0.000 0.458 12 Y N 6.308 126.523 120.300 -0.142 0.000 2.328 12 Y HA 0.752 5.300 4.550 -0.002 0.000 0.337 12 Y C -1.183 174.523 175.900 -0.323 0.000 0.966 12 Y CA -1.166 56.703 58.100 -0.384 0.000 1.136 12 Y CB 1.105 39.413 38.460 -0.253 0.000 1.170 12 Y HN 0.580 nan 8.280 nan 0.000 0.470 13 I N 7.854 127.833 120.570 -0.984 0.000 2.412 13 I HA 0.375 4.544 4.170 -0.003 0.000 0.296 13 I C -0.347 175.172 176.117 -0.997 0.000 0.987 13 I CA -0.509 60.330 61.300 -0.769 0.000 1.180 13 I CB 1.270 39.005 38.000 -0.442 0.000 1.340 13 I HN 0.742 nan 8.210 nan 0.000 0.455 14 N N 3.835 122.122 118.700 -0.688 0.000 3.038 14 N HA 0.358 5.097 4.740 -0.003 0.000 0.307 14 N C -0.281 175.118 175.510 -0.185 0.000 1.441 14 N CA -0.913 51.875 53.050 -0.436 0.000 0.772 14 N CB 0.988 39.301 38.487 -0.289 0.000 1.651 14 N HN 0.605 nan 8.380 nan 0.000 0.593 15 N N -1.395 117.255 118.700 -0.083 0.000 2.758 15 N HA -0.134 4.604 4.740 -0.003 0.000 0.248 15 N C -1.175 174.325 175.510 -0.017 0.000 1.076 15 N CA 0.496 53.527 53.050 -0.033 0.000 0.696 15 N CB -1.194 37.277 38.487 -0.028 0.000 0.979 15 N HN 0.476 nan 8.380 nan 0.000 0.550 16 L N -0.998 120.212 121.223 -0.021 0.000 2.492 16 L HA 0.487 4.825 4.340 -0.003 0.000 0.263 16 L C 1.094 177.972 176.870 0.013 0.000 1.062 16 L CA -1.083 53.767 54.840 0.018 0.000 0.817 16 L CB 0.284 42.344 42.059 0.001 0.000 1.441 16 L HN 0.110 nan 8.230 nan 0.000 0.493 17 N N 0.273 118.977 118.700 0.008 0.000 2.503 17 N HA 0.065 4.804 4.740 -0.003 0.000 0.267 17 N C -0.334 175.157 175.510 -0.031 0.000 1.214 17 N CA 0.108 53.158 53.050 -0.001 0.000 0.959 17 N CB 0.865 39.362 38.487 0.017 0.000 1.142 17 N HN 0.470 nan 8.380 nan 0.000 0.455 18 E N 0.518 120.711 120.200 -0.012 0.000 2.405 18 E HA 0.052 4.400 4.350 -0.003 0.000 0.214 18 E C -0.242 176.349 176.600 -0.015 0.000 1.101 18 E CA 0.066 56.459 56.400 -0.013 0.000 1.254 18 E CB 0.030 29.732 29.700 0.002 0.000 1.240 18 E HN 0.471 nan 8.360 nan 0.000 0.439 19 K N -0.255 120.128 120.400 -0.029 0.000 2.932 19 K HA 0.225 4.544 4.320 -0.003 0.000 0.194 19 K C -0.344 176.236 176.600 -0.035 0.000 1.132 19 K CA -0.390 55.887 56.287 -0.016 0.000 1.071 19 K CB 0.476 32.980 32.500 0.006 0.000 0.727 19 K HN -0.097 nan 8.250 nan 0.000 0.441 20 I N 1.617 122.130 120.570 -0.096 0.000 2.566 20 I HA 0.354 4.523 4.170 -0.003 0.000 0.303 20 I C 0.436 176.512 176.117 -0.067 0.000 0.983 20 I CA -0.783 60.427 61.300 -0.149 0.000 1.235 20 I CB 1.195 38.936 38.000 -0.433 0.000 1.386 20 I HN 0.181 nan 8.210 nan 0.000 0.494 21 K N 3.038 123.426 120.400 -0.020 0.000 2.318 21 K HA 0.294 4.613 4.320 -0.003 0.000 0.243 21 K C 0.912 177.516 176.600 0.008 0.000 1.047 21 K CA -0.508 55.782 56.287 0.006 0.000 0.937 21 K CB 0.922 33.439 32.500 0.028 0.000 1.225 21 K HN 0.361 nan 8.250 nan 0.000 0.506 22 K N 0.536 120.948 120.400 0.021 0.000 2.166 22 K HA -0.049 4.270 4.320 -0.003 0.000 0.201 22 K C 0.985 177.612 176.600 0.046 0.000 1.052 22 K CA 1.306 57.612 56.287 0.031 0.000 0.969 22 K CB 0.079 32.596 32.500 0.028 0.000 0.761 22 K HN 0.414 nan 8.250 nan 0.000 0.459 23 D N 1.005 121.431 120.400 0.043 0.000 2.277 23 D HA -0.071 4.567 4.640 -0.003 0.000 0.208 23 D C 1.479 177.825 176.300 0.076 0.000 0.962 23 D CA 0.813 54.843 54.000 0.051 0.000 0.865 23 D CB 0.208 41.030 40.800 0.037 0.000 0.939 23 D HN 0.217 nan 8.370 nan 0.000 0.510 24 E N -0.161 120.091 120.200 0.087 0.000 2.086 24 E HA -0.051 4.298 4.350 -0.003 0.000 0.190 24 E C 1.771 178.503 176.600 0.220 0.000 0.975 24 E CA 0.261 56.750 56.400 0.148 0.000 0.813 24 E CB 0.056 29.860 29.700 0.174 0.000 0.768 24 E HN 0.158 nan 8.360 nan 0.000 0.457 25 L N 1.473 122.772 121.223 0.126 0.000 2.109 25 L HA -0.122 4.216 4.340 -0.003 0.000 0.207 25 L C 2.024 179.043 176.870 0.248 0.000 1.086 25 L CA 1.629 56.554 54.840 0.143 0.000 0.760 25 L CB -0.008 42.059 42.059 0.013 0.000 0.910 25 L HN -0.099 nan 8.230 nan 0.000 0.437 26 K N -1.096 119.409 120.400 0.175 0.000 2.155 26 K HA -0.083 4.235 4.320 -0.003 0.000 0.203 26 K C 1.985 178.708 176.600 0.205 0.000 1.052 26 K CA 0.697 57.089 56.287 0.175 0.000 0.948 26 K CB 0.088 32.651 32.500 0.104 0.000 0.728 26 K HN 0.124 nan 8.250 nan 0.000 0.448 27 K N 0.158 120.666 120.400 0.179 0.000 2.155 27 K HA 0.000 4.319 4.320 -0.003 0.000 0.203 27 K C 2.067 178.797 176.600 0.216 0.000 1.052 27 K CA 0.985 57.373 56.287 0.168 0.000 0.948 27 K CB 0.092 32.657 32.500 0.108 0.000 0.728 27 K HN -0.008 nan 8.250 nan 0.000 0.448 28 S N 1.535 117.389 115.700 0.256 0.000 2.395 28 S HA 0.016 4.485 4.470 -0.003 0.000 0.225 28 S C 2.060 176.981 174.600 0.535 0.000 1.027 28 S CA 0.658 59.024 58.200 0.278 0.000 0.965 28 S CB -0.107 63.084 63.200 -0.016 0.000 0.812 28 S HN 0.158 nan 8.310 nan 0.000 0.482 29 L N 0.610 122.202 121.223 0.615 0.000 2.141 29 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 29 L C 2.475 179.608 176.870 0.437 0.000 1.094 29 L CA 1.225 56.376 54.840 0.519 0.000 0.763 29 L CB -0.551 41.760 42.059 0.421 0.000 0.908 29 L HN 0.436 nan 8.230 nan 0.000 0.437 30 H N -0.182 119.036 119.070 0.246 0.000 2.529 30 H HA 0.011 4.564 4.556 -0.005 0.000 0.277 30 H C 2.000 177.426 175.328 0.164 0.000 0.999 30 H CA 0.954 57.107 56.048 0.176 0.000 1.256 30 H CB 0.599 30.433 29.762 0.121 0.000 1.402 30 H HN 0.343 nan 8.280 nan 0.000 0.566 31 A N 0.859 123.785 122.820 0.178 0.000 1.935 31 A HA 0.010 4.328 4.320 -0.003 0.000 0.214 31 A C 2.402 180.018 177.584 0.054 0.000 1.178 31 A CA 0.742 52.835 52.037 0.094 0.000 0.640 31 A CB -0.302 18.758 19.000 0.100 0.000 0.825 31 A HN 0.427 nan 8.150 nan 0.000 0.447 32 I N -4.112 116.489 120.570 0.053 0.000 2.296 32 I HA 0.028 4.197 4.170 -0.003 0.000 0.242 32 I C 2.163 178.288 176.117 0.014 0.000 1.087 32 I CA 0.980 62.258 61.300 -0.037 0.000 1.393 32 I CB -0.798 37.097 38.000 -0.174 0.000 1.093 32 I HN 0.076 nan 8.210 nan 0.000 0.421 33 F N 2.661 122.697 119.950 0.142 0.000 2.161 33 F HA -0.205 4.321 4.527 -0.002 0.000 0.300 33 F C 3.052 179.043 175.800 0.318 0.000 1.089 33 F CA 1.743 59.885 58.000 0.236 0.000 1.282 33 F CB -0.923 37.943 39.000 -0.224 0.000 1.010 33 F HN 0.231 nan 8.300 nan 0.000 0.485 34 S N 0.149 115.965 115.700 0.193 0.000 2.382 34 S HA -0.232 4.237 4.470 -0.003 0.000 0.228 34 S C 2.074 176.768 174.600 0.156 0.000 1.027 34 S CA 1.003 59.242 58.200 0.064 0.000 0.991 34 S CB -0.669 62.370 63.200 -0.268 0.000 0.823 34 S HN 0.322 nan 8.310 nan 0.000 0.469 35 R N 0.151 120.724 120.500 0.121 0.000 2.133 35 R HA -0.044 4.294 4.340 -0.003 0.000 0.247 35 R C 1.889 178.162 176.300 -0.044 0.000 1.151 35 R CA 2.093 58.189 56.100 -0.006 0.000 0.971 35 R CB -0.565 29.671 30.300 -0.106 0.000 0.866 35 R HN 0.501 nan 8.270 nan 0.000 0.447 36 F N -0.990 119.009 119.950 0.082 0.000 2.098 36 F HA 0.077 4.602 4.527 -0.002 0.000 0.294 36 F C 1.689 177.501 175.800 0.021 0.000 1.107 36 F CA 1.387 59.396 58.000 0.015 0.000 1.234 36 F CB -0.330 38.636 39.000 -0.057 0.000 1.002 36 F HN 0.121 nan 8.300 nan 0.000 0.472 37 G N -1.697 107.308 108.800 0.343 0.000 2.911 37 G HA2 0.367 4.325 3.960 -0.003 0.000 0.299 37 G HA3 0.367 4.325 3.960 -0.003 0.000 0.299 37 G C -1.656 173.413 174.900 0.283 0.000 1.283 37 G CA -0.664 44.578 45.100 0.237 0.000 0.805 37 G HN -0.059 nan 8.290 nan 0.000 0.548 38 Q N -0.243 119.702 119.800 0.240 0.000 2.243 38 Q HA 0.570 4.908 4.340 -0.003 0.000 0.252 38 Q C -0.552 175.591 176.000 0.239 0.000 0.909 38 Q CA -0.370 55.551 55.803 0.198 0.000 0.922 38 Q CB 1.021 29.853 28.738 0.156 0.000 1.215 38 Q HN 0.378 nan 8.270 nan 0.000 0.427 39 I N 4.243 124.915 120.570 0.170 0.000 2.488 39 I HA 0.083 4.252 4.170 -0.003 0.000 0.299 39 I C 0.723 176.946 176.117 0.177 0.000 0.984 39 I CA -0.390 60.984 61.300 0.123 0.000 1.250 39 I CB 1.270 39.297 38.000 0.046 0.000 1.389 39 I HN 0.705 nan 8.210 nan 0.000 0.488 40 L N 2.407 123.696 121.223 0.110 0.000 2.130 40 L HA 0.256 4.594 4.340 -0.003 0.000 0.200 40 L C 0.324 177.230 176.870 0.060 0.000 1.075 40 L CA 1.009 55.900 54.840 0.085 0.000 0.768 40 L CB -0.047 42.044 42.059 0.053 0.000 0.933 40 L HN 0.636 nan 8.230 nan 0.000 0.451 41 D N -1.496 118.928 120.400 0.040 0.000 2.671 41 D HA 0.512 5.150 4.640 -0.003 0.000 0.273 41 D C -1.300 175.015 176.300 0.024 0.000 1.264 41 D CA -0.415 53.597 54.000 0.021 0.000 0.788 41 D CB 3.218 44.021 40.800 0.004 0.000 1.324 41 D HN -0.151 nan 8.370 nan 0.000 0.424 42 I N 1.463 122.052 120.570 0.031 0.000 2.569 42 I HA 0.348 4.516 4.170 -0.003 0.000 0.290 42 I C -1.097 175.061 176.117 0.068 0.000 1.088 42 I CA -0.663 60.670 61.300 0.055 0.000 1.047 42 I CB 1.972 40.024 38.000 0.087 0.000 1.237 42 I HN 0.068 nan 8.210 nan 0.000 0.421 43 L N 6.766 128.051 121.223 0.103 0.000 2.346 43 L HA 0.770 5.108 4.340 -0.003 0.000 0.274 43 L C -0.452 176.525 176.870 0.178 0.000 1.007 43 L CA -0.872 54.027 54.840 0.099 0.000 0.818 43 L CB 1.990 44.073 42.059 0.040 0.000 1.284 43 L HN 0.391 nan 8.230 nan 0.000 0.424 44 V N -1.203 118.792 119.914 0.135 0.000 2.638 44 V HA 0.860 4.979 4.120 -0.003 0.000 0.306 44 V C -0.430 175.736 176.094 0.120 0.000 1.052 44 V CA -0.449 61.946 62.300 0.158 0.000 0.885 44 V CB 1.579 33.467 31.823 0.109 0.000 0.999 44 V HN 0.699 nan 8.190 nan 0.000 0.424 45 S N 3.666 119.455 115.700 0.149 0.000 2.532 45 S HA 0.667 5.135 4.470 -0.003 0.000 0.301 45 S C 0.041 174.691 174.600 0.083 0.000 1.083 45 S CA -0.835 57.423 58.200 0.097 0.000 1.025 45 S CB 2.193 65.452 63.200 0.098 0.000 1.056 45 S HN 0.879 nan 8.310 nan 0.000 0.494 46 R N 1.704 122.236 120.500 0.053 0.000 2.767 46 R HA 0.215 4.554 4.340 -0.003 0.000 0.377 46 R C 0.127 176.449 176.300 0.037 0.000 1.151 46 R CA -0.119 56.005 56.100 0.041 0.000 1.046 46 R CB -0.166 30.149 30.300 0.026 0.000 1.404 46 R HN 0.814 nan 8.270 nan 0.000 0.580 47 S N -0.995 114.732 115.700 0.045 0.000 2.686 47 S HA 0.124 4.592 4.470 -0.003 0.000 0.270 47 S C 1.306 175.929 174.600 0.038 0.000 1.194 47 S CA -0.823 57.397 58.200 0.035 0.000 0.990 47 S CB 1.080 64.299 63.200 0.031 0.000 1.029 47 S HN 0.316 nan 8.310 nan 0.000 0.560 48 L N 0.931 122.172 121.223 0.031 0.000 1.970 48 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 48 L C 2.654 179.550 176.870 0.043 0.000 1.071 48 L CA 1.741 56.600 54.840 0.031 0.000 0.751 48 L CB -0.499 41.574 42.059 0.024 0.000 0.889 48 L HN 0.780 nan 8.230 nan 0.000 0.432 49 K N -0.742 119.686 120.400 0.046 0.000 2.063 49 K HA -0.164 4.155 4.320 -0.003 0.000 0.208 49 K C 1.094 177.752 176.600 0.097 0.000 1.048 49 K CA 1.439 57.763 56.287 0.062 0.000 0.928 49 K CB -0.139 32.391 32.500 0.050 0.000 0.713 49 K HN 0.255 nan 8.250 nan 0.000 0.442 50 M N 0.892 120.555 119.600 0.103 0.000 3.652 50 M HA 0.071 4.550 4.480 -0.003 0.000 0.208 50 M C 0.014 176.371 176.300 0.096 0.000 1.307 50 M CA 0.263 55.650 55.300 0.144 0.000 1.524 50 M CB 0.441 33.143 32.600 0.170 0.000 1.067 50 M HN -0.194 nan 8.290 nan 0.000 0.590 51 R N 0.362 120.906 120.500 0.074 0.000 3.534 51 R HA 0.464 4.803 4.340 -0.003 0.000 0.312 51 R C -0.025 176.293 176.300 0.031 0.000 1.419 51 R CA -0.103 56.023 56.100 0.044 0.000 1.262 51 R CB 0.126 30.448 30.300 0.036 0.000 1.437 51 R HN 0.585 nan 8.270 nan 0.000 0.627 52 G N 0.947 109.765 108.800 0.030 0.000 2.618 52 G HA2 -0.068 3.891 3.960 -0.003 0.000 0.234 52 G HA3 -0.068 3.891 3.960 -0.003 0.000 0.234 52 G C -1.074 173.809 174.900 -0.028 0.000 2.826 52 G CA -0.584 44.514 45.100 -0.004 0.000 0.836 52 G HN 0.337 nan 8.290 nan 0.000 0.498 53 Q N -1.245 118.538 119.800 -0.028 0.000 2.829 53 Q HA 0.803 5.142 4.340 -0.003 0.000 0.296 53 Q C -0.938 174.999 176.000 -0.105 0.000 0.893 53 Q CA -0.648 55.068 55.803 -0.146 0.000 0.772 53 Q CB 1.091 29.774 28.738 -0.092 0.000 1.489 53 Q HN 1.736 nan 8.270 nan 0.000 0.420 54 A N 0.211 122.842 122.820 -0.316 0.000 2.557 54 A HA 0.889 5.207 4.320 -0.003 0.000 0.292 54 A C -2.044 175.246 177.584 -0.491 0.000 1.139 54 A CA -0.732 51.223 52.037 -0.137 0.000 0.665 54 A CB 1.358 20.354 19.000 -0.008 0.000 1.285 54 A HN 0.499 nan 8.150 nan 0.000 0.433 55 F N -0.702 119.268 119.950 0.034 0.000 2.561 55 F HA 0.632 5.157 4.527 -0.003 0.000 0.313 55 F C -0.156 175.582 175.800 -0.103 0.000 1.126 55 F CA -0.725 57.277 58.000 0.003 0.000 0.918 55 F CB 2.261 41.290 39.000 0.049 0.000 1.199 55 F HN 0.476 nan 8.300 nan 0.000 0.444 56 V N 4.803 124.653 119.914 -0.106 0.000 2.604 56 V HA 0.670 4.789 4.120 -0.003 0.000 0.305 56 V C -0.990 174.952 176.094 -0.253 0.000 1.043 56 V CA -0.750 61.376 62.300 -0.290 0.000 0.888 56 V CB 1.909 33.275 31.823 -0.762 0.000 0.995 56 V HN 0.583 nan 8.190 nan 0.000 0.429 57 I N 6.959 127.425 120.570 -0.173 0.000 2.336 57 I HA 0.432 4.600 4.170 -0.003 0.000 0.292 57 I C -0.445 175.634 176.117 -0.062 0.000 0.991 57 I CA 0.134 61.411 61.300 -0.039 0.000 1.227 57 I CB 1.208 39.214 38.000 0.009 0.000 1.366 57 I HN 0.427 nan 8.210 nan 0.000 0.466 58 F N 4.836 124.872 119.950 0.143 0.000 2.399 58 F HA 0.355 4.880 4.527 -0.003 0.000 0.328 58 F C 1.604 177.535 175.800 0.218 0.000 1.084 58 F CA -0.688 57.386 58.000 0.122 0.000 1.053 58 F CB 1.388 40.415 39.000 0.045 0.000 1.209 58 F HN 0.467 nan 8.300 nan 0.000 0.502 59 K N 0.612 121.296 120.400 0.473 0.000 2.113 59 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 59 K C 0.140 176.958 176.600 0.364 0.000 1.047 59 K CA 1.674 58.158 56.287 0.329 0.000 0.928 59 K CB 0.099 32.740 32.500 0.234 0.000 0.716 59 K HN 0.717 nan 8.250 nan 0.000 0.446 60 E N -2.153 118.164 120.200 0.194 0.000 2.416 60 E HA 0.129 4.478 4.350 -0.003 0.000 0.273 60 E C 0.519 176.897 176.600 -0.370 0.000 0.935 60 E CA -0.543 55.826 56.400 -0.052 0.000 0.784 60 E CB 1.966 31.655 29.700 -0.018 0.000 1.301 60 E HN -0.161 nan 8.360 nan 0.000 0.454 61 V N 1.322 120.903 119.914 -0.554 0.000 2.392 61 V HA -0.258 3.860 4.120 -0.003 0.000 0.249 61 V C 2.203 178.174 176.094 -0.206 0.000 1.059 61 V CA 2.342 64.392 62.300 -0.416 0.000 1.051 61 V CB -0.742 30.895 31.823 -0.310 0.000 0.658 61 V HN 0.791 nan 8.190 nan 0.000 0.455 62 S N -0.710 114.889 115.700 -0.168 0.000 2.382 62 S HA -0.235 4.234 4.470 -0.003 0.000 0.228 62 S C 2.143 176.622 174.600 -0.202 0.000 1.027 62 S CA 1.870 59.993 58.200 -0.128 0.000 0.991 62 S CB -0.591 62.555 63.200 -0.090 0.000 0.823 62 S HN 0.451 nan 8.310 nan 0.000 0.469 63 S N 1.309 116.834 115.700 -0.292 0.000 2.400 63 S HA 0.039 4.507 4.470 -0.003 0.000 0.232 63 S C 2.057 176.008 174.600 -1.081 0.000 1.025 63 S CA 1.153 58.971 58.200 -0.637 0.000 0.993 63 S CB -0.759 62.039 63.200 -0.671 0.000 0.808 63 S HN 0.819 nan 8.310 nan 0.000 0.478 64 A N 0.121 122.605 122.820 -0.560 0.000 1.970 64 A HA 0.017 4.336 4.320 -0.003 0.000 0.216 64 A C 2.228 179.753 177.584 -0.099 0.000 1.170 64 A CA 1.672 53.621 52.037 -0.146 0.000 0.645 64 A CB -1.030 18.210 19.000 0.401 0.000 0.816 64 A HN 0.520 nan 8.150 nan 0.000 0.447 65 T N 1.242 115.805 114.554 0.014 0.000 2.746 65 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 65 T C 1.740 176.358 174.700 -0.136 0.000 1.039 65 T CA 1.540 63.676 62.100 0.059 0.000 1.142 65 T CB -0.374 68.525 68.868 0.051 0.000 0.866 65 T HN 0.541 nan 8.240 nan 0.000 0.444 66 N N 1.651 120.207 118.700 -0.241 0.000 2.171 66 N HA 0.042 4.780 4.740 -0.003 0.000 0.184 66 N C 2.215 177.281 175.510 -0.740 0.000 1.021 66 N CA 1.139 54.028 53.050 -0.268 0.000 0.854 66 N CB -0.485 37.984 38.487 -0.029 0.000 0.994 66 N HN 0.409 nan 8.380 nan 0.000 0.426 67 A N 0.888 123.046 122.820 -1.104 0.000 2.076 67 A HA -0.070 4.249 4.320 -0.003 0.000 0.220 67 A C 2.219 179.513 177.584 -0.483 0.000 1.160 67 A CA 0.903 52.249 52.037 -1.151 0.000 0.653 67 A CB -0.409 18.487 19.000 -0.173 0.000 0.801 67 A HN 0.184 nan 8.150 nan 0.000 0.455 68 L N -1.290 119.720 121.223 -0.355 0.000 2.202 68 L HA 0.072 4.410 4.340 -0.003 0.000 0.205 68 L C 2.399 179.154 176.870 -0.191 0.000 1.083 68 L CA 0.750 55.430 54.840 -0.266 0.000 0.790 68 L CB -0.190 41.645 42.059 -0.372 0.000 0.942 68 L HN 0.148 nan 8.230 nan 0.000 0.452 69 R N -1.212 119.190 120.500 -0.164 0.000 2.096 69 R HA -0.051 4.288 4.340 -0.003 0.000 0.235 69 R C 2.346 178.601 176.300 -0.074 0.000 1.127 69 R CA 1.365 57.419 56.100 -0.076 0.000 0.968 69 R CB -1.066 29.212 30.300 -0.036 0.000 0.861 69 R HN 0.280 nan 8.270 nan 0.000 0.440 70 S N -0.055 115.569 115.700 -0.126 0.000 2.439 70 S HA 0.174 4.643 4.470 -0.003 0.000 0.224 70 S C 1.367 175.634 174.600 -0.554 0.000 1.029 70 S CA 0.265 58.352 58.200 -0.189 0.000 0.946 70 S CB 0.257 63.473 63.200 0.027 0.000 0.797 70 S HN 0.155 nan 8.310 nan 0.000 0.504 71 M N 1.629 120.967 119.600 -0.438 0.000 2.738 71 M HA 0.263 4.741 4.480 -0.003 0.000 0.295 71 M C -0.164 176.076 176.300 -0.100 0.000 1.266 71 M CA -0.026 54.989 55.300 -0.475 0.000 0.985 71 M CB 0.166 32.540 32.600 -0.376 0.000 1.365 71 M HN 0.094 nan 8.290 nan 0.000 0.492 72 Q N 1.570 121.382 119.800 0.020 0.000 2.452 72 Q HA 0.357 4.695 4.340 -0.003 0.000 0.230 72 Q C 0.539 176.677 176.000 0.230 0.000 1.180 72 Q CA 0.500 56.358 55.803 0.091 0.000 0.914 72 Q CB -0.014 28.759 28.738 0.057 0.000 1.408 72 Q HN 0.645 nan 8.270 nan 0.000 0.520 73 G N 3.289 112.199 108.800 0.184 0.000 2.545 73 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.279 73 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.279 73 G C -0.893 174.113 174.900 0.176 0.000 1.131 73 G CA -0.409 44.769 45.100 0.131 0.000 1.100 73 G HN 0.428 nan 8.290 nan 0.000 0.525 74 F N 0.514 120.452 119.950 -0.020 0.000 2.618 74 F HA 0.760 5.285 4.527 -0.004 0.000 0.332 74 F C -1.912 173.911 175.800 0.038 0.000 1.061 74 F CA -2.398 55.604 58.000 0.002 0.000 0.974 74 F CB 2.312 41.307 39.000 -0.008 0.000 1.310 74 F HN 0.026 nan 8.300 nan 0.000 0.491 75 P HA 0.154 nan 4.420 nan 0.000 0.280 75 P C -0.391 177.085 177.300 0.294 0.000 1.244 75 P CA 0.303 63.500 63.100 0.163 0.000 0.784 75 P CB 1.230 32.974 31.700 0.073 0.000 0.913 76 F N 2.248 122.249 119.950 0.086 0.000 2.347 76 F HA 0.305 4.832 4.527 0.000 0.000 0.266 76 F C 0.144 176.004 175.800 0.101 0.000 0.884 76 F CA 0.372 58.440 58.000 0.115 0.000 1.123 76 F CB 0.091 39.200 39.000 0.182 0.000 1.098 76 F HN 0.070 nan 8.300 nan 0.000 0.803 77 Y N 2.636 122.923 120.300 -0.022 0.000 2.726 77 Y HA 0.298 4.849 4.550 0.001 0.000 0.367 77 Y C -0.122 175.753 175.900 -0.042 0.000 1.038 77 Y CA -1.204 56.818 58.100 -0.129 0.000 1.174 77 Y CB -0.349 38.049 38.460 -0.103 0.000 1.265 77 Y HN 0.169 nan 8.280 nan 0.000 0.622 78 D N 1.479 121.882 120.400 0.004 0.000 2.746 78 D HA -0.237 4.402 4.640 -0.003 0.000 0.236 78 D C -0.229 176.102 176.300 0.050 0.000 1.129 78 D CA 1.147 55.156 54.000 0.015 0.000 0.691 78 D CB -0.336 40.471 40.800 0.011 0.000 1.077 78 D HN 0.510 nan 8.370 nan 0.000 0.432 79 K N -0.641 119.803 120.400 0.073 0.000 2.639 79 K HA 0.252 4.571 4.320 -0.003 0.000 0.279 79 K C -2.785 173.860 176.600 0.076 0.000 0.976 79 K CA -1.049 55.277 56.287 0.066 0.000 0.861 79 K CB 2.350 34.897 32.500 0.078 0.000 1.436 79 K HN -0.240 nan 8.250 nan 0.000 0.400 80 P HA 0.303 nan 4.420 nan 0.000 0.278 80 P C -1.271 176.055 177.300 0.044 0.000 1.238 80 P CA -0.402 62.714 63.100 0.028 0.000 0.794 80 P CB 0.545 32.239 31.700 -0.009 0.000 0.955 81 M N 0.166 119.796 119.600 0.049 0.000 2.365 81 M HA 0.543 5.021 4.480 -0.003 0.000 0.288 81 M C -0.885 175.421 176.300 0.009 0.000 1.152 81 M CA -0.749 54.566 55.300 0.025 0.000 0.948 81 M CB 2.748 35.370 32.600 0.037 0.000 1.729 81 M HN -0.018 nan 8.290 nan 0.000 0.487 82 R N 2.523 123.011 120.500 -0.019 0.000 2.486 82 R HA 0.780 5.119 4.340 -0.003 0.000 0.286 82 R C -1.022 175.233 176.300 -0.075 0.000 0.999 82 R CA -0.698 55.389 56.100 -0.021 0.000 0.993 82 R CB 1.747 32.040 30.300 -0.013 0.000 1.084 82 R HN 0.762 nan 8.270 nan 0.000 0.487 83 I N 2.298 122.820 120.570 -0.080 0.000 2.412 83 I HA 0.242 4.411 4.170 -0.003 0.000 0.296 83 I C -0.203 175.842 176.117 -0.120 0.000 0.987 83 I CA -0.643 60.574 61.300 -0.138 0.000 1.180 83 I CB 1.838 39.758 38.000 -0.132 0.000 1.340 83 I HN 0.341 nan 8.210 nan 0.000 0.455 84 Q N 4.518 124.253 119.800 -0.108 0.000 2.340 84 Q HA 0.426 4.764 4.340 -0.003 0.000 0.268 84 Q C -1.233 174.792 176.000 0.041 0.000 1.031 84 Q CA -0.910 54.889 55.803 -0.008 0.000 0.804 84 Q CB 2.429 31.215 28.738 0.079 0.000 1.286 84 Q HN 0.355 nan 8.270 nan 0.000 0.448 85 Y N 1.174 121.505 120.300 0.051 0.000 2.709 85 Y HA 0.014 4.563 4.550 -0.002 0.000 0.348 85 Y C 0.790 176.756 175.900 0.110 0.000 1.267 85 Y CA 0.707 58.843 58.100 0.060 0.000 1.486 85 Y CB 0.361 38.846 38.460 0.041 0.000 1.356 85 Y HN 0.734 nan 8.280 nan 0.000 0.639 86 A N 3.114 126.166 122.820 0.388 0.000 2.296 86 A HA 0.233 4.551 4.320 -0.003 0.000 0.264 86 A C 1.058 178.753 177.584 0.185 0.000 1.097 86 A CA -0.229 51.982 52.037 0.289 0.000 0.811 86 A CB 0.451 19.632 19.000 0.301 0.000 1.072 86 A HN 0.900 nan 8.150 nan 0.000 0.495 87 K N -0.877 119.595 120.400 0.121 0.000 2.202 87 K HA 0.066 4.384 4.320 -0.003 0.000 0.201 87 K C 0.604 177.231 176.600 0.045 0.000 1.051 87 K CA 1.446 57.771 56.287 0.064 0.000 0.977 87 K CB 0.024 32.540 32.500 0.027 0.000 0.792 87 K HN 0.900 nan 8.250 nan 0.000 0.469 88 T N -1.049 113.533 114.554 0.046 0.000 2.905 88 T HA 0.287 4.636 4.350 -0.003 0.000 0.283 88 T C -0.191 174.538 174.700 0.048 0.000 1.031 88 T CA -1.099 61.018 62.100 0.028 0.000 1.002 88 T CB 1.632 70.500 68.868 0.001 0.000 1.200 88 T HN -0.157 nan 8.240 nan 0.000 0.560 89 D N 0.465 120.887 120.400 0.036 0.000 2.478 89 D HA 0.400 5.039 4.640 -0.003 0.000 0.269 89 D C -0.167 176.145 176.300 0.021 0.000 1.232 89 D CA -0.435 53.596 54.000 0.051 0.000 1.059 89 D CB 1.043 41.867 40.800 0.040 0.000 1.104 89 D HN 0.436 nan 8.370 nan 0.000 0.566 90 S N -0.763 114.939 115.700 0.003 0.000 2.578 90 S HA 0.077 4.545 4.470 -0.003 0.000 0.283 90 S C 0.381 174.956 174.600 -0.042 0.000 1.195 90 S CA -0.507 57.676 58.200 -0.028 0.000 1.050 90 S CB 1.215 64.397 63.200 -0.030 0.000 1.012 90 S HN 0.237 nan 8.310 nan 0.000 0.511 91 D N 1.615 121.986 120.400 -0.048 0.000 2.219 91 D HA -0.080 4.559 4.640 -0.003 0.000 0.205 91 D C 1.825 178.105 176.300 -0.034 0.000 0.970 91 D CA 0.992 54.969 54.000 -0.039 0.000 0.851 91 D CB -0.099 40.669 40.800 -0.053 0.000 0.943 91 D HN 0.669 nan 8.370 nan 0.000 0.488 92 I N -1.492 119.052 120.570 -0.043 0.000 2.315 92 I HA -0.163 4.006 4.170 -0.003 0.000 0.248 92 I C 1.625 177.716 176.117 -0.043 0.000 1.117 92 I CA 1.088 62.366 61.300 -0.037 0.000 1.404 92 I CB -0.325 37.653 38.000 -0.036 0.000 1.071 92 I HN -0.131 nan 8.210 nan 0.000 0.419 93 I N 2.395 122.916 120.570 -0.083 0.000 2.567 93 I HA -0.159 4.010 4.170 -0.003 0.000 0.257 93 I C 2.883 178.980 176.117 -0.033 0.000 1.184 93 I CA 1.299 62.528 61.300 -0.118 0.000 1.451 93 I CB -0.651 37.186 38.000 -0.272 0.000 1.089 93 I HN 0.303 nan 8.210 nan 0.000 0.441 94 A N 0.619 123.447 122.820 0.012 0.000 1.948 94 A HA -0.260 4.059 4.320 -0.003 0.000 0.220 94 A C 2.281 179.969 177.584 0.173 0.000 1.177 94 A CA 1.899 54.001 52.037 0.107 0.000 0.636 94 A CB -0.423 18.657 19.000 0.135 0.000 0.815 94 A HN 0.455 nan 8.150 nan 0.000 0.449 95 K N -1.372 119.098 120.400 0.116 0.000 2.352 95 K HA 0.187 4.505 4.320 -0.003 0.000 0.194 95 K C 1.626 178.264 176.600 0.063 0.000 1.038 95 K CA 0.254 56.617 56.287 0.128 0.000 1.023 95 K CB 0.033 32.583 32.500 0.084 0.000 0.840 95 K HN 0.304 nan 8.250 nan 0.000 0.519 96 M N 1.887 121.502 119.600 0.026 0.000 2.175 96 M HA -0.145 4.333 4.480 -0.003 0.000 0.264 96 M C 1.974 178.282 176.300 0.013 0.000 1.063 96 M CA 1.662 56.968 55.300 0.010 0.000 1.119 96 M CB -0.885 31.703 32.600 -0.021 0.000 1.377 96 M HN 0.139 nan 8.290 nan 0.000 0.415 97 K N 0.636 121.041 120.400 0.008 0.000 2.127 97 K HA -0.053 4.265 4.320 -0.003 0.000 0.208 97 K C 0.710 177.310 176.600 0.000 0.000 1.047 97 K CA 1.573 57.860 56.287 -0.000 0.000 0.927 97 K CB -0.406 32.081 32.500 -0.022 0.000 0.716 97 K HN 0.393 nan 8.250 nan 0.000 0.450 98 G N 0.633 109.439 108.800 0.011 0.000 3.112 98 G HA2 0.003 3.961 3.960 -0.003 0.000 0.234 98 G HA3 0.003 3.961 3.960 -0.003 0.000 0.234 98 G C -0.182 174.738 174.900 0.033 0.000 3.847 98 G CA -0.322 44.786 45.100 0.013 0.000 0.449 98 G HN 0.227 nan 8.290 nan 0.000 0.332 99 T N 0.427 115.016 114.554 0.059 0.000 3.622 99 T HA -0.271 4.078 4.350 -0.003 0.000 0.380 99 T C 0.632 175.441 174.700 0.181 0.000 0.764 99 T CA 1.581 63.738 62.100 0.095 0.000 1.908 99 T CB -1.718 67.189 68.868 0.065 0.000 1.771 99 T HN 2.049 nan 8.240 nan 0.000 0.706 100 F N -0.643 119.301 119.950 -0.011 0.000 2.166 100 F HA -0.164 4.361 4.527 -0.003 0.000 0.274 100 F C 0.162 175.957 175.800 -0.008 0.000 1.057 100 F CA 0.809 58.802 58.000 -0.011 0.000 1.006 100 F CB -0.922 38.070 39.000 -0.013 0.000 1.376 100 F HN 0.266 nan 8.300 nan 0.000 0.773 101 V N 0.000 119.748 119.914 -0.277 0.000 2.409 101 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 101 V CA 0.000 62.188 62.300 -0.187 0.000 1.235 101 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556