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 3l8r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTEELQVAA FEIILNSGNA RSIVHEAFDA MREKNYILAE QKLQEANDEL DATA SEQUENCE LKAHQAQTDL LQEYASGTEI KIEIIMVHAQ DHLMTTMTLR EVAIEMLELY DATA SEQUENCE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 N N 2.813 121.527 118.700 0.024 0.000 2.515 2 N HA 0.312 5.052 4.740 0.000 0.000 0.279 2 N C -0.013 175.512 175.510 0.026 0.000 1.164 2 N CA 0.247 53.311 53.050 0.023 0.000 0.982 2 N CB 1.187 39.684 38.487 0.018 0.000 1.170 2 N HN 0.783 nan 8.380 nan 0.000 0.474 3 T N 1.342 115.911 114.554 0.025 0.000 2.685 3 T HA -0.173 4.177 4.350 0.000 0.000 0.268 3 T C 1.118 175.839 174.700 0.034 0.000 1.034 3 T CA 1.870 63.987 62.100 0.030 0.000 1.149 3 T CB -0.104 68.780 68.868 0.026 0.000 0.860 3 T HN 0.588 nan 8.240 nan 0.000 0.449 4 E N 0.996 121.212 120.200 0.027 0.000 2.047 4 E HA -0.123 4.227 4.350 0.000 0.000 0.191 4 E C 2.316 178.937 176.600 0.034 0.000 0.987 4 E CA 1.316 57.731 56.400 0.026 0.000 0.799 4 E CB -0.220 29.489 29.700 0.015 0.000 0.752 4 E HN 0.775 nan 8.360 nan 0.000 0.449 5 E N 0.671 120.890 120.200 0.031 0.000 2.204 5 E HA -0.149 4.201 4.350 0.000 0.000 0.194 5 E C 2.018 178.644 176.600 0.044 0.000 0.989 5 E CA 0.674 57.095 56.400 0.035 0.000 0.824 5 E CB -0.340 29.377 29.700 0.027 0.000 0.756 5 E HN 0.237 nan 8.360 nan 0.000 0.477 6 L N 0.684 121.933 121.223 0.044 0.000 2.046 6 L HA -0.201 4.139 4.340 0.000 0.000 0.208 6 L C 2.736 179.650 176.870 0.073 0.000 1.077 6 L CA 1.656 56.525 54.840 0.048 0.000 0.747 6 L CB -0.348 41.735 42.059 0.040 0.000 0.896 6 L HN 0.200 nan 8.230 nan 0.000 0.432 7 Q N -0.965 118.891 119.800 0.092 0.000 2.119 7 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 7 Q C 2.314 178.445 176.000 0.219 0.000 0.972 7 Q CA 1.194 57.095 55.803 0.164 0.000 0.847 7 Q CB -0.096 28.735 28.738 0.155 0.000 0.903 7 Q HN 0.325 nan 8.270 nan 0.000 0.433 8 V N 1.022 121.016 119.914 0.133 0.000 2.261 8 V HA -0.308 3.812 4.120 0.000 0.000 0.246 8 V C 2.300 178.471 176.094 0.128 0.000 1.047 8 V CA 1.851 64.225 62.300 0.123 0.000 1.015 8 V CB -1.067 30.793 31.823 0.061 0.000 0.642 8 V HN 0.431 nan 8.190 nan 0.000 0.446 9 A N 0.152 123.022 122.820 0.084 0.000 1.884 9 A HA -0.282 4.038 4.320 0.000 0.000 0.219 9 A C 2.464 180.076 177.584 0.047 0.000 1.197 9 A CA 2.840 54.910 52.037 0.055 0.000 0.637 9 A CB -1.146 17.874 19.000 0.034 0.000 0.827 9 A HN 0.641 nan 8.150 nan 0.000 0.450 10 A N -1.257 121.590 122.820 0.045 0.000 1.869 10 A HA -0.161 4.159 4.320 0.000 0.000 0.218 10 A C 2.026 179.571 177.584 -0.066 0.000 1.203 10 A CA 1.943 53.964 52.037 -0.027 0.000 0.638 10 A CB -0.974 18.001 19.000 -0.042 0.000 0.831 10 A HN 0.529 nan 8.150 nan 0.000 0.450 11 F N -0.376 119.573 119.950 -0.000 0.000 2.234 11 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 11 F C 2.376 178.167 175.800 -0.015 0.000 1.087 11 F CA 1.610 59.605 58.000 -0.009 0.000 1.340 11 F CB -0.189 38.808 39.000 -0.005 0.000 1.031 11 F HN 0.372 nan 8.300 nan 0.000 0.500 12 E N 0.422 120.712 120.200 0.151 0.000 2.118 12 E HA -0.217 4.133 4.350 0.000 0.000 0.195 12 E C 2.207 178.829 176.600 0.036 0.000 0.992 12 E CA 1.289 57.738 56.400 0.081 0.000 0.804 12 E CB -0.144 29.592 29.700 0.061 0.000 0.741 12 E HN 0.418 nan 8.360 nan 0.000 0.458 13 I N 0.240 120.812 120.570 0.004 0.000 2.277 13 I HA -0.217 3.953 4.170 0.000 0.000 0.243 13 I C 2.211 178.292 176.117 -0.059 0.000 1.094 13 I CA 0.601 61.889 61.300 -0.020 0.000 1.393 13 I CB -0.077 37.904 38.000 -0.033 0.000 1.078 13 I HN 0.120 nan 8.210 nan 0.000 0.417 14 I N 0.052 120.539 120.570 -0.138 0.000 2.127 14 I HA -0.315 3.855 4.170 0.000 0.000 0.241 14 I C 2.447 178.442 176.117 -0.204 0.000 1.075 14 I CA 1.227 62.363 61.300 -0.273 0.000 1.334 14 I CB -0.383 37.375 38.000 -0.402 0.000 1.040 14 I HN 0.174 nan 8.210 nan 0.000 0.405 15 L N 0.979 122.163 121.223 -0.064 0.000 1.971 15 L HA -0.273 4.067 4.340 0.000 0.000 0.215 15 L C 2.302 179.170 176.870 -0.005 0.000 1.072 15 L CA 1.945 56.786 54.840 0.002 0.000 0.758 15 L CB -1.319 40.786 42.059 0.077 0.000 0.889 15 L HN 0.315 nan 8.230 nan 0.000 0.433 16 N N -1.195 117.510 118.700 0.009 0.000 2.188 16 N HA -0.122 4.618 4.740 0.000 0.000 0.184 16 N C 1.857 177.384 175.510 0.029 0.000 1.018 16 N CA 1.463 54.526 53.050 0.022 0.000 0.858 16 N CB -0.148 38.357 38.487 0.030 0.000 0.989 16 N HN 0.291 nan 8.380 nan 0.000 0.426 17 S N 0.485 116.201 115.700 0.027 0.000 2.356 17 S HA -0.072 4.398 4.470 0.000 0.000 0.223 17 S C 2.122 176.800 174.600 0.130 0.000 1.032 17 S CA 1.245 59.504 58.200 0.099 0.000 1.005 17 S CB -0.721 62.587 63.200 0.180 0.000 0.867 17 S HN 0.525 nan 8.310 nan 0.000 0.449 18 G N 2.243 111.052 108.800 0.015 0.000 2.476 18 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 18 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 18 G C 1.379 176.330 174.900 0.086 0.000 1.164 18 G CA 1.356 46.489 45.100 0.055 0.000 0.768 18 G HN 0.492 nan 8.290 nan 0.000 0.560 19 N N 1.319 120.049 118.700 0.051 0.000 2.084 19 N HA -0.051 4.689 4.740 0.000 0.000 0.190 19 N C 2.470 178.018 175.510 0.063 0.000 1.030 19 N CA 1.798 54.879 53.050 0.052 0.000 0.849 19 N CB -0.598 37.910 38.487 0.036 0.000 1.012 19 N HN 0.262 nan 8.380 nan 0.000 0.423 20 A N 0.716 123.573 122.820 0.062 0.000 1.908 20 A HA -0.152 4.168 4.320 0.000 0.000 0.218 20 A C 2.313 179.940 177.584 0.071 0.000 1.181 20 A CA 1.554 53.623 52.037 0.053 0.000 0.627 20 A CB -0.706 18.322 19.000 0.047 0.000 0.818 20 A HN 0.393 nan 8.150 nan 0.000 0.445 21 R N 0.077 120.647 120.500 0.117 0.000 2.105 21 R HA -0.144 4.196 4.340 0.000 0.000 0.239 21 R C 2.427 178.854 176.300 0.210 0.000 1.135 21 R CA 1.913 58.108 56.100 0.158 0.000 0.967 21 R CB -0.203 30.222 30.300 0.207 0.000 0.861 21 R HN 0.715 nan 8.270 nan 0.000 0.442 22 S N -0.509 115.293 115.700 0.171 0.000 2.446 22 S HA -0.006 4.464 4.470 0.000 0.000 0.225 22 S C 1.933 176.614 174.600 0.135 0.000 1.016 22 S CA 0.400 58.705 58.200 0.176 0.000 0.943 22 S CB -0.186 63.081 63.200 0.111 0.000 0.786 22 S HN 0.268 nan 8.310 nan 0.000 0.508 23 I N 1.575 122.193 120.570 0.081 0.000 2.252 23 I HA -0.100 4.070 4.170 0.000 0.000 0.245 23 I C 2.352 178.472 176.117 0.006 0.000 1.102 23 I CA 0.833 62.155 61.300 0.037 0.000 1.385 23 I CB -0.410 37.598 38.000 0.014 0.000 1.064 23 I HN 0.181 nan 8.210 nan 0.000 0.414 24 V N 0.164 120.071 119.914 -0.012 0.000 2.490 24 V HA -0.311 3.809 4.120 0.000 0.000 0.250 24 V C 2.272 178.285 176.094 -0.136 0.000 1.061 24 V CA 2.007 64.223 62.300 -0.140 0.000 1.064 24 V CB -0.909 30.824 31.823 -0.150 0.000 0.670 24 V HN 0.437 nan 8.190 nan 0.000 0.461 25 H N -0.189 118.938 119.070 0.095 0.000 2.428 25 H HA -0.071 4.485 4.556 0.000 0.000 0.296 25 H C 2.369 177.777 175.328 0.133 0.000 1.062 25 H CA 1.436 57.612 56.048 0.214 0.000 1.350 25 H CB 0.152 30.018 29.762 0.172 0.000 1.403 25 H HN 0.489 nan 8.280 nan 0.000 0.533 26 E N 0.134 120.430 120.200 0.160 0.000 2.097 26 E HA -0.247 4.103 4.350 0.000 0.000 0.196 26 E C 2.322 178.931 176.600 0.014 0.000 1.000 26 E CA 0.893 57.338 56.400 0.075 0.000 0.804 26 E CB -0.084 29.640 29.700 0.039 0.000 0.740 26 E HN 0.531 nan 8.360 nan 0.000 0.454 27 A N 0.745 123.520 122.820 -0.074 0.000 1.873 27 A HA -0.155 4.165 4.320 0.000 0.000 0.215 27 A C 1.861 179.347 177.584 -0.164 0.000 1.186 27 A CA 1.060 52.995 52.037 -0.170 0.000 0.616 27 A CB -0.755 18.073 19.000 -0.288 0.000 0.823 27 A HN 0.168 nan 8.150 nan 0.000 0.442 28 F N 1.097 121.015 119.950 -0.054 0.000 2.192 28 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 28 F C 2.014 177.798 175.800 -0.027 0.000 1.079 28 F CA 1.588 59.562 58.000 -0.043 0.000 1.303 28 F CB -0.526 38.464 39.000 -0.018 0.000 1.024 28 F HN 0.250 nan 8.300 nan 0.000 0.494 29 D N -0.224 120.279 120.400 0.172 0.000 2.117 29 D HA -0.094 4.546 4.640 0.000 0.000 0.198 29 D C 2.401 178.717 176.300 0.026 0.000 0.982 29 D CA 1.394 55.457 54.000 0.105 0.000 0.828 29 D CB -0.652 40.205 40.800 0.094 0.000 0.967 29 D HN 0.231 nan 8.370 nan 0.000 0.464 30 A N 1.482 124.296 122.820 -0.011 0.000 1.933 30 A HA -0.172 4.148 4.320 0.000 0.000 0.218 30 A C 2.257 179.771 177.584 -0.116 0.000 1.175 30 A CA 1.794 53.795 52.037 -0.060 0.000 0.628 30 A CB -0.662 18.302 19.000 -0.059 0.000 0.814 30 A HN 0.292 nan 8.150 nan 0.000 0.444 31 M N -1.266 118.240 119.600 -0.156 0.000 2.229 31 M HA -0.068 4.412 4.480 0.000 0.000 0.264 31 M C 2.055 178.100 176.300 -0.425 0.000 1.063 31 M CA 1.647 56.713 55.300 -0.389 0.000 1.114 31 M CB -0.562 31.556 32.600 -0.803 0.000 1.387 31 M HN 0.218 nan 8.290 nan 0.000 0.420 32 R N 1.125 121.550 120.500 -0.125 0.000 2.120 32 R HA -0.071 4.269 4.340 0.000 0.000 0.234 32 R C 1.717 178.047 176.300 0.050 0.000 1.123 32 R CA 1.395 57.544 56.100 0.082 0.000 0.975 32 R CB -0.256 30.113 30.300 0.114 0.000 0.866 32 R HN 0.561 nan 8.270 nan 0.000 0.446 33 E N 0.223 120.405 120.200 -0.031 0.000 2.502 33 E HA -0.039 4.312 4.350 0.000 0.000 0.194 33 E C 0.057 176.572 176.600 -0.141 0.000 1.062 33 E CA 0.107 56.472 56.400 -0.058 0.000 0.867 33 E CB 0.295 29.957 29.700 -0.065 0.000 0.888 33 E HN 0.143 nan 8.360 nan 0.000 0.510 34 K N -0.433 119.829 120.400 -0.232 0.000 3.500 34 K HA -0.181 4.139 4.320 0.000 0.000 0.313 34 K C 0.068 176.120 176.600 -0.913 0.000 1.338 34 K CA 0.586 56.511 56.287 -0.603 0.000 0.963 34 K CB -1.295 31.021 32.500 -0.307 0.000 1.267 34 K HN 0.022 nan 8.250 nan 0.000 0.448 35 N N 1.115 119.517 118.700 -0.496 0.000 2.895 35 N HA 0.040 4.780 4.740 0.000 0.000 0.277 35 N C 0.348 175.698 175.510 -0.266 0.000 1.185 35 N CA 0.215 53.058 53.050 -0.346 0.000 1.106 35 N CB 0.038 38.422 38.487 -0.172 0.000 1.422 35 N HN 0.137 nan 8.380 nan 0.000 0.521 36 Y N 1.090 121.354 120.300 -0.060 0.000 2.293 36 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 36 Y C 1.973 177.837 175.900 -0.060 0.000 1.137 36 Y CA 0.322 58.380 58.100 -0.070 0.000 1.202 36 Y CB -0.503 37.934 38.460 -0.038 0.000 0.990 36 Y HN 0.453 nan 8.280 nan 0.000 0.537 37 I N -0.221 120.389 120.570 0.067 0.000 2.127 37 I HA -0.263 3.908 4.170 0.000 0.000 0.241 37 I C 2.252 178.370 176.117 0.001 0.000 1.075 37 I CA 1.365 62.682 61.300 0.029 0.000 1.334 37 I CB -0.585 37.420 38.000 0.009 0.000 1.040 37 I HN 0.166 nan 8.210 nan 0.000 0.405 38 L N 1.060 122.270 121.223 -0.021 0.000 2.046 38 L HA -0.062 4.278 4.340 0.000 0.000 0.208 38 L C 2.521 179.371 176.870 -0.033 0.000 1.077 38 L CA 2.137 56.960 54.840 -0.029 0.000 0.747 38 L CB -1.132 40.904 42.059 -0.039 0.000 0.896 38 L HN 0.335 nan 8.230 nan 0.000 0.432 39 A N -0.655 122.147 122.820 -0.031 0.000 1.873 39 A HA -0.327 3.993 4.320 0.000 0.000 0.218 39 A C 2.278 179.823 177.584 -0.065 0.000 1.193 39 A CA 2.097 54.101 52.037 -0.056 0.000 0.629 39 A CB -0.904 18.075 19.000 -0.034 0.000 0.826 39 A HN 0.591 nan 8.150 nan 0.000 0.447 40 E N -0.721 119.461 120.200 -0.031 0.000 2.070 40 E HA -0.285 4.065 4.350 0.000 0.000 0.197 40 E C 2.295 178.871 176.600 -0.040 0.000 1.004 40 E CA 1.823 58.202 56.400 -0.035 0.000 0.805 40 E CB -0.157 29.537 29.700 -0.009 0.000 0.744 40 E HN 0.763 nan 8.360 nan 0.000 0.451 41 Q N -0.193 119.589 119.800 -0.030 0.000 2.084 41 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 41 Q C 2.143 178.121 176.000 -0.037 0.000 0.978 41 Q CA 1.229 57.015 55.803 -0.028 0.000 0.844 41 Q CB 0.072 28.797 28.738 -0.021 0.000 0.898 41 Q HN 0.026 nan 8.270 nan 0.000 0.426 42 K N 0.400 120.772 120.400 -0.046 0.000 2.032 42 K HA -0.143 4.177 4.320 0.000 0.000 0.209 42 K C 1.961 178.517 176.600 -0.073 0.000 1.048 42 K CA 0.869 57.123 56.287 -0.055 0.000 0.927 42 K CB -0.521 31.942 32.500 -0.063 0.000 0.712 42 K HN 0.158 nan 8.250 nan 0.000 0.441 43 L N 1.504 122.669 121.223 -0.098 0.000 2.189 43 L HA -0.206 4.134 4.340 0.000 0.000 0.214 43 L C 2.452 179.280 176.870 -0.071 0.000 1.097 43 L CA 1.643 56.420 54.840 -0.106 0.000 0.764 43 L CB -0.987 41.002 42.059 -0.117 0.000 0.900 43 L HN 0.280 nan 8.230 nan 0.000 0.436 44 Q N -0.564 119.204 119.800 -0.053 0.000 2.061 44 Q HA -0.130 4.210 4.340 0.000 0.000 0.195 44 Q C 2.193 178.175 176.000 -0.031 0.000 0.967 44 Q CA 1.339 57.118 55.803 -0.040 0.000 0.829 44 Q CB -0.115 28.604 28.738 -0.031 0.000 0.900 44 Q HN 0.446 nan 8.270 nan 0.000 0.450 45 E N -0.342 119.842 120.200 -0.027 0.000 2.068 45 E HA -0.334 4.016 4.350 0.000 0.000 0.207 45 E C 1.751 178.341 176.600 -0.017 0.000 1.032 45 E CA 1.547 57.937 56.400 -0.018 0.000 0.839 45 E CB -0.309 29.381 29.700 -0.016 0.000 0.758 45 E HN 0.467 nan 8.360 nan 0.000 0.457 46 A N 1.266 124.070 122.820 -0.027 0.000 1.892 46 A HA -0.289 4.031 4.320 0.000 0.000 0.218 46 A C 2.008 179.581 177.584 -0.019 0.000 1.188 46 A CA 1.980 54.004 52.037 -0.022 0.000 0.631 46 A CB -0.939 18.036 19.000 -0.042 0.000 0.822 46 A HN 0.345 nan 8.150 nan 0.000 0.447 47 N N 0.425 119.106 118.700 -0.032 0.000 2.043 47 N HA -0.183 4.557 4.740 0.000 0.000 0.193 47 N C 1.236 176.735 175.510 -0.019 0.000 1.037 47 N CA 1.888 54.919 53.050 -0.032 0.000 0.851 47 N CB -0.534 37.928 38.487 -0.041 0.000 1.027 47 N HN 0.428 nan 8.380 nan 0.000 0.422 48 D N 0.402 120.793 120.400 -0.015 0.000 2.170 48 D HA -0.175 4.465 4.640 0.000 0.000 0.193 48 D C 1.663 177.965 176.300 0.004 0.000 1.004 48 D CA 1.103 55.100 54.000 -0.006 0.000 0.860 48 D CB -0.104 40.693 40.800 -0.005 0.000 0.931 48 D HN 0.457 nan 8.370 nan 0.000 0.448 49 E N 0.056 120.261 120.200 0.007 0.000 2.086 49 E HA -0.059 4.291 4.350 0.000 0.000 0.190 49 E C 2.255 178.872 176.600 0.028 0.000 0.975 49 E CA -0.052 56.359 56.400 0.018 0.000 0.813 49 E CB -0.516 29.196 29.700 0.020 0.000 0.768 49 E HN 0.190 nan 8.360 nan 0.000 0.457 50 L N 0.960 122.198 121.223 0.024 0.000 2.187 50 L HA -0.124 4.216 4.340 0.000 0.000 0.213 50 L C 2.224 179.128 176.870 0.057 0.000 1.100 50 L CA 0.998 55.861 54.840 0.038 0.000 0.765 50 L CB -0.556 41.513 42.059 0.018 0.000 0.904 50 L HN 0.074 nan 8.230 nan 0.000 0.437 51 L N -1.214 120.031 121.223 0.037 0.000 2.093 51 L HA -0.202 4.138 4.340 0.000 0.000 0.208 51 L C 2.437 179.351 176.870 0.073 0.000 1.085 51 L CA 1.388 56.257 54.840 0.049 0.000 0.755 51 L CB -0.275 41.793 42.059 0.017 0.000 0.904 51 L HN 0.130 nan 8.230 nan 0.000 0.435 52 K N -0.740 119.691 120.400 0.052 0.000 2.026 52 K HA -0.140 4.180 4.320 0.000 0.000 0.208 52 K C 2.113 178.746 176.600 0.056 0.000 1.048 52 K CA 1.517 57.833 56.287 0.047 0.000 0.929 52 K CB -0.452 32.070 32.500 0.035 0.000 0.713 52 K HN 0.400 nan 8.250 nan 0.000 0.439 53 A N 0.167 123.024 122.820 0.061 0.000 1.883 53 A HA -0.257 4.063 4.320 0.000 0.000 0.217 53 A C 2.015 179.639 177.584 0.067 0.000 1.186 53 A CA 2.080 54.151 52.037 0.055 0.000 0.624 53 A CB -0.943 18.091 19.000 0.057 0.000 0.822 53 A HN 0.466 nan 8.150 nan 0.000 0.444 54 H N -0.973 118.101 119.070 0.006 0.000 2.319 54 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 54 H C 2.267 177.599 175.328 0.007 0.000 1.092 54 H CA 2.319 58.370 56.048 0.005 0.000 1.302 54 H CB -0.067 29.697 29.762 0.003 0.000 1.373 54 H HN 0.492 nan 8.280 nan 0.000 0.497 55 Q N 0.286 120.150 119.800 0.107 0.000 2.096 55 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 55 Q C 2.336 178.334 176.000 -0.002 0.000 0.982 55 Q CA 1.791 57.626 55.803 0.054 0.000 0.850 55 Q CB -0.646 28.131 28.738 0.064 0.000 0.901 55 Q HN 0.567 nan 8.270 nan 0.000 0.422 56 A N 0.128 122.948 122.820 -0.001 0.000 1.933 56 A HA -0.248 4.072 4.320 0.000 0.000 0.218 56 A C 2.052 179.611 177.584 -0.042 0.000 1.175 56 A CA 1.706 53.738 52.037 -0.009 0.000 0.628 56 A CB -0.739 18.263 19.000 0.005 0.000 0.814 56 A HN 0.622 nan 8.150 nan 0.000 0.444 57 Q N -0.838 118.908 119.800 -0.089 0.000 2.079 57 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 57 Q C 1.942 177.854 176.000 -0.146 0.000 0.974 57 Q CA 2.018 57.742 55.803 -0.132 0.000 0.840 57 Q CB -0.348 28.272 28.738 -0.197 0.000 0.898 57 Q HN 0.525 nan 8.270 nan 0.000 0.430 58 T N 1.524 115.967 114.554 -0.185 0.000 2.708 58 T HA -0.141 4.209 4.350 0.000 0.000 0.266 58 T C 1.076 175.753 174.700 -0.039 0.000 1.037 58 T CA 1.374 63.402 62.100 -0.121 0.000 1.146 58 T CB -0.422 68.387 68.868 -0.099 0.000 0.865 58 T HN 0.426 nan 8.240 nan 0.000 0.435 59 D N 1.373 121.760 120.400 -0.021 0.000 2.116 59 D HA -0.086 4.554 4.640 0.000 0.000 0.193 59 D C 2.144 178.450 176.300 0.010 0.000 0.998 59 D CA 0.907 54.908 54.000 0.002 0.000 0.836 59 D CB -0.542 40.262 40.800 0.007 0.000 0.951 59 D HN 0.328 nan 8.370 nan 0.000 0.449 60 L N 0.178 121.400 121.223 -0.001 0.000 2.017 60 L HA -0.162 4.178 4.340 0.000 0.000 0.208 60 L C 2.694 179.586 176.870 0.038 0.000 1.073 60 L CA 0.766 55.613 54.840 0.013 0.000 0.745 60 L CB -0.459 41.592 42.059 -0.013 0.000 0.894 60 L HN 0.039 nan 8.230 nan 0.000 0.432 61 L N -0.792 120.436 121.223 0.009 0.000 2.012 61 L HA -0.270 4.070 4.340 0.000 0.000 0.210 61 L C 2.700 179.631 176.870 0.102 0.000 1.073 61 L CA 1.448 56.313 54.840 0.042 0.000 0.748 61 L CB -0.515 41.540 42.059 -0.007 0.000 0.891 61 L HN 0.341 nan 8.230 nan 0.000 0.431 62 Q N -0.637 119.197 119.800 0.057 0.000 2.167 62 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 62 Q C 2.114 178.148 176.000 0.056 0.000 0.970 62 Q CA 1.373 57.207 55.803 0.052 0.000 0.855 62 Q CB 0.045 28.800 28.738 0.030 0.000 0.911 62 Q HN 0.328 nan 8.270 nan 0.000 0.438 63 E N 0.112 120.350 120.200 0.064 0.000 2.047 63 E HA -0.213 4.137 4.350 0.000 0.000 0.191 63 E C 1.600 178.248 176.600 0.079 0.000 0.987 63 E CA 1.195 57.630 56.400 0.057 0.000 0.799 63 E CB -0.324 29.409 29.700 0.054 0.000 0.752 63 E HN 0.450 nan 8.360 nan 0.000 0.449 64 Y N 0.148 120.444 120.300 -0.005 0.000 2.224 64 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 64 Y C 1.942 177.840 175.900 -0.003 0.000 1.146 64 Y CA 1.787 59.885 58.100 -0.004 0.000 1.182 64 Y CB -0.466 37.990 38.460 -0.006 0.000 0.983 64 Y HN 0.110 nan 8.280 nan 0.000 0.524 65 A N -0.287 122.530 122.820 -0.005 0.000 2.015 65 A HA -0.139 4.181 4.320 0.000 0.000 0.219 65 A C 2.289 179.797 177.584 -0.126 0.000 1.163 65 A CA 1.477 53.452 52.037 -0.103 0.000 0.646 65 A CB -1.195 17.823 19.000 0.030 0.000 0.806 65 A HN 0.561 nan 8.150 nan 0.000 0.448 66 S N -1.322 114.333 115.700 -0.076 0.000 2.660 66 S HA 0.331 4.801 4.470 0.000 0.000 0.228 66 S C 1.389 175.935 174.600 -0.091 0.000 0.966 66 S CA 1.171 59.333 58.200 -0.063 0.000 0.940 66 S CB -0.605 62.579 63.200 -0.027 0.000 0.773 66 S HN 1.899 nan 8.310 nan 0.000 0.535 67 G N 0.406 109.106 108.800 -0.167 0.000 2.195 67 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 67 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 67 G C 0.282 175.112 174.900 -0.118 0.000 0.984 67 G CA 0.299 45.296 45.100 -0.171 0.000 0.633 67 G HN 1.140 nan 8.290 nan 0.000 0.525 68 T N 0.553 115.067 114.554 -0.068 0.000 2.907 68 T HA 0.506 4.856 4.350 0.000 0.000 0.298 68 T C 0.140 174.857 174.700 0.028 0.000 1.017 68 T CA 0.099 62.191 62.100 -0.012 0.000 1.118 68 T CB 1.133 70.008 68.868 0.011 0.000 0.948 68 T HN 0.130 nan 8.240 nan 0.000 0.531 69 E N 2.910 123.135 120.200 0.042 0.000 2.301 69 E HA 0.441 4.791 4.350 0.000 0.000 0.275 69 E C -0.411 176.246 176.600 0.095 0.000 1.030 69 E CA -0.485 55.966 56.400 0.085 0.000 0.852 69 E CB 0.914 30.649 29.700 0.059 0.000 1.060 69 E HN 0.634 nan 8.360 nan 0.000 0.401 70 I N 3.030 123.676 120.570 0.128 0.000 2.517 70 I HA 0.161 4.331 4.170 0.000 0.000 0.280 70 I C 0.189 176.339 176.117 0.054 0.000 1.061 70 I CA -0.618 60.732 61.300 0.084 0.000 1.091 70 I CB 1.337 39.387 38.000 0.083 0.000 1.205 70 I HN 0.047 nan 8.210 nan 0.000 0.459 71 K N 6.743 127.167 120.400 0.040 0.000 2.383 71 K HA 0.273 4.593 4.320 0.000 0.000 0.286 71 K C -0.250 176.358 176.600 0.012 0.000 1.051 71 K CA -0.406 55.897 56.287 0.026 0.000 0.974 71 K CB 0.724 33.239 32.500 0.025 0.000 0.968 71 K HN 0.463 nan 8.250 nan 0.000 0.475 72 I N 4.989 125.559 120.570 -0.001 0.000 2.452 72 I HA 0.060 4.230 4.170 0.000 0.000 0.287 72 I C 0.614 176.730 176.117 -0.001 0.000 1.079 72 I CA 0.176 61.469 61.300 -0.011 0.000 1.387 72 I CB 0.904 38.885 38.000 -0.030 0.000 1.404 72 I HN 0.588 nan 8.210 nan 0.000 0.522 73 E N 5.488 125.690 120.200 0.003 0.000 2.212 73 E HA 0.248 4.598 4.350 0.000 0.000 0.270 73 E C 1.084 177.687 176.600 0.005 0.000 0.956 73 E CA -0.712 55.693 56.400 0.008 0.000 0.825 73 E CB 2.373 32.084 29.700 0.019 0.000 1.167 73 E HN 0.507 nan 8.360 nan 0.000 0.400 74 I N 1.643 122.215 120.570 0.004 0.000 2.335 74 I HA -0.254 3.916 4.170 0.000 0.000 0.251 74 I C 1.672 177.795 176.117 0.010 0.000 1.129 74 I CA 0.898 62.200 61.300 0.002 0.000 1.402 74 I CB 0.136 38.130 38.000 -0.011 0.000 1.069 74 I HN 0.442 nan 8.210 nan 0.000 0.424 75 I N 0.518 121.088 120.570 0.001 0.000 2.226 75 I HA -0.294 3.877 4.170 0.000 0.000 0.245 75 I C 2.360 178.469 176.117 -0.014 0.000 1.100 75 I CA 1.674 62.964 61.300 -0.016 0.000 1.374 75 I CB -0.575 37.414 38.000 -0.018 0.000 1.057 75 I HN 0.337 nan 8.210 nan 0.000 0.413 76 M N 0.220 119.814 119.600 -0.008 0.000 2.086 76 M HA -0.144 4.336 4.480 0.000 0.000 0.261 76 M C 2.148 178.443 176.300 -0.008 0.000 1.067 76 M CA 1.791 57.080 55.300 -0.017 0.000 1.116 76 M CB -0.763 31.828 32.600 -0.015 0.000 1.348 76 M HN 0.058 nan 8.290 nan 0.000 0.407 77 V N -0.080 119.838 119.914 0.007 0.000 2.278 77 V HA -0.357 3.763 4.120 0.000 0.000 0.251 77 V C 2.445 178.570 176.094 0.053 0.000 1.062 77 V CA 2.502 64.812 62.300 0.018 0.000 1.038 77 V CB -1.423 30.412 31.823 0.020 0.000 0.646 77 V HN 0.605 nan 8.190 nan 0.000 0.447 78 H N 0.523 119.570 119.070 -0.037 0.000 2.319 78 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 78 H C 2.183 177.505 175.328 -0.010 0.000 1.092 78 H CA 1.982 58.015 56.048 -0.025 0.000 1.302 78 H CB -0.456 29.275 29.762 -0.052 0.000 1.373 78 H HN 0.380 nan 8.280 nan 0.000 0.497 79 A N 0.327 123.115 122.820 -0.053 0.000 1.865 79 A HA -0.267 4.053 4.320 0.000 0.000 0.217 79 A C 2.317 179.865 177.584 -0.059 0.000 1.191 79 A CA 2.042 54.015 52.037 -0.107 0.000 0.623 79 A CB -0.694 18.243 19.000 -0.105 0.000 0.826 79 A HN 0.651 nan 8.150 nan 0.000 0.444 80 Q N -0.774 118.998 119.800 -0.046 0.000 2.119 80 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 80 Q C 1.447 177.424 176.000 -0.038 0.000 0.972 80 Q CA 1.338 57.117 55.803 -0.039 0.000 0.847 80 Q CB -0.189 28.524 28.738 -0.042 0.000 0.903 80 Q HN 0.600 nan 8.270 nan 0.000 0.433 81 D N -0.444 119.926 120.400 -0.050 0.000 2.178 81 D HA -0.154 4.486 4.640 0.000 0.000 0.202 81 D C 1.723 177.955 176.300 -0.114 0.000 0.974 81 D CA 0.981 54.940 54.000 -0.070 0.000 0.841 81 D CB -0.166 40.599 40.800 -0.058 0.000 0.953 81 D HN 0.298 nan 8.370 nan 0.000 0.478 82 H N 0.188 119.138 119.070 -0.200 0.000 2.357 82 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 82 H C 2.169 177.444 175.328 -0.088 0.000 1.082 82 H CA 0.866 56.805 56.048 -0.181 0.000 1.342 82 H CB -0.049 29.561 29.762 -0.254 0.000 1.389 82 H HN 0.111 nan 8.280 nan 0.000 0.511 83 L N 0.247 121.507 121.223 0.061 0.000 2.056 83 L HA -0.128 4.212 4.340 0.000 0.000 0.207 83 L C 2.164 179.053 176.870 0.031 0.000 1.078 83 L CA 1.441 56.316 54.840 0.058 0.000 0.749 83 L CB -0.465 41.623 42.059 0.048 0.000 0.901 83 L HN 0.106 nan 8.230 nan 0.000 0.433 84 M N -0.584 119.018 119.600 0.004 0.000 2.236 84 M HA -0.046 4.434 4.480 0.000 0.000 0.266 84 M C 2.294 178.585 176.300 -0.015 0.000 1.070 84 M CA 1.748 57.053 55.300 0.007 0.000 1.137 84 M CB -1.567 31.034 32.600 0.001 0.000 1.378 84 M HN 0.579 nan 8.290 nan 0.000 0.426 85 T N -2.127 112.396 114.554 -0.052 0.000 2.821 85 T HA -0.082 4.268 4.350 0.000 0.000 0.267 85 T C 1.790 176.457 174.700 -0.054 0.000 1.046 85 T CA 1.907 63.968 62.100 -0.065 0.000 1.139 85 T CB -0.862 67.941 68.868 -0.108 0.000 0.871 85 T HN 0.255 nan 8.240 nan 0.000 0.454 86 T N 2.497 117.012 114.554 -0.064 0.000 2.708 86 T HA 0.015 4.365 4.350 0.000 0.000 0.266 86 T C 2.068 176.769 174.700 0.000 0.000 1.037 86 T CA 1.658 63.748 62.100 -0.017 0.000 1.146 86 T CB -0.480 68.404 68.868 0.027 0.000 0.865 86 T HN 0.370 nan 8.240 nan 0.000 0.435 87 M N 1.106 120.711 119.600 0.007 0.000 2.106 87 M HA -0.145 4.335 4.480 0.000 0.000 0.259 87 M C 2.559 178.855 176.300 -0.006 0.000 1.068 87 M CA 1.624 56.925 55.300 0.001 0.000 1.100 87 M CB -1.190 31.419 32.600 0.015 0.000 1.351 87 M HN 0.247 nan 8.290 nan 0.000 0.404 88 T N 1.225 115.778 114.554 -0.002 0.000 2.708 88 T HA -0.136 4.214 4.350 0.000 0.000 0.266 88 T C 1.743 176.451 174.700 0.014 0.000 1.037 88 T CA 1.228 63.329 62.100 0.002 0.000 1.146 88 T CB -0.382 68.486 68.868 -0.000 0.000 0.865 88 T HN 0.235 nan 8.240 nan 0.000 0.435 89 L N 1.397 122.630 121.223 0.018 0.000 2.042 89 L HA -0.007 4.333 4.340 0.000 0.000 0.210 89 L C 2.545 179.437 176.870 0.036 0.000 1.076 89 L CA 1.751 56.623 54.840 0.054 0.000 0.749 89 L CB -0.501 41.591 42.059 0.054 0.000 0.893 89 L HN 0.095 nan 8.230 nan 0.000 0.432 90 R N -0.563 119.928 120.500 -0.015 0.000 2.092 90 R HA -0.167 4.173 4.340 0.000 0.000 0.231 90 R C 2.138 178.403 176.300 -0.058 0.000 1.119 90 R CA 1.691 57.751 56.100 -0.066 0.000 0.970 90 R CB -0.238 30.024 30.300 -0.063 0.000 0.864 90 R HN 0.503 nan 8.270 nan 0.000 0.440 91 E N -0.010 120.174 120.200 -0.026 0.000 2.077 91 E HA -0.190 4.160 4.350 0.000 0.000 0.193 91 E C 1.999 178.598 176.600 -0.001 0.000 0.989 91 E CA 1.673 58.061 56.400 -0.020 0.000 0.800 91 E CB -0.069 29.625 29.700 -0.011 0.000 0.746 91 E HN 0.355 nan 8.360 nan 0.000 0.452 92 V N -0.291 119.643 119.914 0.033 0.000 2.453 92 V HA -0.058 4.062 4.120 0.000 0.000 0.247 92 V C 2.155 178.312 176.094 0.105 0.000 1.048 92 V CA 1.605 63.950 62.300 0.075 0.000 1.049 92 V CB -0.286 31.596 31.823 0.098 0.000 0.672 92 V HN 0.226 nan 8.190 nan 0.000 0.457 93 A N 0.915 123.768 122.820 0.056 0.000 1.892 93 A HA -0.202 4.118 4.320 0.000 0.000 0.218 93 A C 2.175 179.680 177.584 -0.132 0.000 1.188 93 A CA 2.583 54.500 52.037 -0.199 0.000 0.631 93 A CB -0.838 17.772 19.000 -0.650 0.000 0.822 93 A HN 0.640 nan 8.150 nan 0.000 0.447 94 I N -0.307 120.203 120.570 -0.099 0.000 2.127 94 I HA -0.266 3.904 4.170 0.000 0.000 0.241 94 I C 2.495 178.595 176.117 -0.028 0.000 1.075 94 I CA 1.601 62.858 61.300 -0.071 0.000 1.334 94 I CB -0.380 37.585 38.000 -0.058 0.000 1.040 94 I HN 0.288 nan 8.210 nan 0.000 0.405 95 E N 0.388 120.587 120.200 -0.001 0.000 2.110 95 E HA -0.208 4.142 4.350 0.000 0.000 0.193 95 E C 2.250 178.873 176.600 0.038 0.000 0.988 95 E CA 1.370 57.777 56.400 0.013 0.000 0.804 95 E CB -0.309 29.402 29.700 0.019 0.000 0.745 95 E HN 0.556 nan 8.360 nan 0.000 0.458 96 M N -0.076 119.577 119.600 0.088 0.000 2.175 96 M HA -0.103 4.377 4.480 0.000 0.000 0.264 96 M C 2.355 178.773 176.300 0.198 0.000 1.063 96 M CA 0.725 56.126 55.300 0.168 0.000 1.119 96 M CB -0.428 32.359 32.600 0.311 0.000 1.377 96 M HN 0.082 nan 8.290 nan 0.000 0.415 97 L N 1.221 122.500 121.223 0.094 0.000 2.013 97 L HA -0.209 4.131 4.340 0.000 0.000 0.212 97 L C 2.235 179.082 176.870 -0.039 0.000 1.073 97 L CA 2.080 56.923 54.840 0.005 0.000 0.753 97 L CB -0.783 41.236 42.059 -0.068 0.000 0.890 97 L HN 0.166 nan 8.230 nan 0.000 0.432 98 E N -0.715 119.467 120.200 -0.030 0.000 2.058 98 E HA -0.249 4.101 4.350 0.000 0.000 0.194 98 E C 2.067 178.639 176.600 -0.045 0.000 0.997 98 E CA 1.616 57.988 56.400 -0.047 0.000 0.801 98 E CB -0.639 29.043 29.700 -0.030 0.000 0.746 98 E HN 0.407 nan 8.360 nan 0.000 0.450 99 L N -0.476 120.738 121.223 -0.015 0.000 2.046 99 L HA -0.160 4.180 4.340 0.000 0.000 0.208 99 L C 1.874 178.703 176.870 -0.069 0.000 1.077 99 L CA 1.734 56.550 54.840 -0.040 0.000 0.747 99 L CB -0.758 41.278 42.059 -0.038 0.000 0.896 99 L HN 0.247 nan 8.230 nan 0.000 0.432 100 Y N 0.102 120.318 120.300 -0.139 0.000 2.465 100 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 100 Y C 2.092 177.770 175.900 -0.369 0.000 1.150 100 Y CA 1.381 59.361 58.100 -0.201 0.000 1.293 100 Y CB -0.211 38.107 38.460 -0.236 0.000 0.977 100 Y HN 0.209 nan 8.280 nan 0.000 0.556 101 K N 0.137 120.402 120.400 -0.226 0.000 2.476 101 K HA 0.033 4.353 4.320 0.000 0.000 0.196 101 K C 0.145 176.695 176.600 -0.083 0.000 1.025 101 K CA 0.246 56.362 56.287 -0.284 0.000 1.138 101 K CB 0.173 32.524 32.500 -0.249 0.000 0.860 101 K HN 0.208 nan 8.250 nan 0.000 0.515 102 K N 0.000 120.371 120.400 -0.048 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 102 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543