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 2oe1_1_A DATA FIRST_RESID -1 DATA SEQUENCE SSYTSITKLT NLTEFRNLIK QNDKLVIDFY ATWCGPCKMM QPHLTKLIQA DATA SEQUENCE YPDVRFVKCD VDESPDIAKE CEVTAMPTFV LGKDGQLIGK IIGANPTALE DATA SEQUENCE KGIKDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.564 174.600 -0.060 0.000 1.055 -1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 -1 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 0 S N 2.319 117.983 115.700 -0.061 0.000 2.615 0 S HA 0.461 4.931 4.470 0.001 0.000 0.269 0 S C 0.270 174.844 174.600 -0.044 0.000 1.161 0 S CA -0.490 57.681 58.200 -0.048 0.000 0.817 0 S CB 0.429 63.617 63.200 -0.020 0.000 1.131 0 S HN 1.186 nan 8.310 nan 0.000 0.467 1 Y N 1.759 122.002 120.300 -0.095 0.000 2.139 1 Y HA -0.192 4.359 4.550 0.002 0.000 0.282 1 Y C 2.331 178.182 175.900 -0.082 0.000 1.179 1 Y CA 2.853 60.900 58.100 -0.089 0.000 1.161 1 Y CB -0.946 37.456 38.460 -0.097 0.000 0.970 1 Y HN 0.798 nan 8.280 nan 0.000 0.511 2 T N -0.836 113.678 114.554 -0.066 0.000 2.821 2 T HA -0.162 4.189 4.350 0.001 0.000 0.267 2 T C 1.921 176.533 174.700 -0.148 0.000 1.046 2 T CA 1.775 63.815 62.100 -0.100 0.000 1.139 2 T CB -0.441 68.436 68.868 0.014 0.000 0.871 2 T HN 0.585 nan 8.240 nan 0.000 0.454 3 S N 1.100 116.731 115.700 -0.115 0.000 2.511 3 S HA 0.217 4.688 4.470 0.001 0.000 0.214 3 S C 0.900 175.448 174.600 -0.087 0.000 0.997 3 S CA -0.689 57.462 58.200 -0.082 0.000 0.908 3 S CB -0.784 62.387 63.200 -0.048 0.000 0.803 3 S HN 0.676 nan 8.310 nan 0.000 0.504 4 I N 1.707 122.206 120.570 -0.119 0.000 2.813 4 I HA 0.242 4.412 4.170 0.001 0.000 0.287 4 I C -0.120 175.951 176.117 -0.077 0.000 1.196 4 I CA -0.454 60.799 61.300 -0.077 0.000 1.421 4 I CB -0.177 37.788 38.000 -0.057 0.000 1.365 4 I HN -0.140 nan 8.210 nan 0.000 0.591 5 T N 4.969 119.505 114.554 -0.030 0.000 2.891 5 T HA -0.026 4.324 4.350 0.001 0.000 0.296 5 T C 0.090 174.774 174.700 -0.027 0.000 1.025 5 T CA 0.122 62.210 62.100 -0.020 0.000 1.149 5 T CB 0.033 68.902 68.868 0.002 0.000 1.007 5 T HN 0.658 nan 8.240 nan 0.000 0.528 6 K N 3.963 124.351 120.400 -0.019 0.000 2.265 6 K HA 0.376 4.697 4.320 0.001 0.000 0.267 6 K C -0.457 176.148 176.600 0.009 0.000 0.994 6 K CA -0.714 55.573 56.287 0.000 0.000 0.860 6 K CB 0.461 32.972 32.500 0.019 0.000 1.099 6 K HN 0.513 nan 8.250 nan 0.000 0.448 7 L N 4.590 125.816 121.223 0.004 0.000 2.410 7 L HA 0.149 4.490 4.340 0.001 0.000 0.273 7 L C 1.153 178.030 176.870 0.013 0.000 1.144 7 L CA -0.207 54.648 54.840 0.025 0.000 0.863 7 L CB 0.841 42.930 42.059 0.050 0.000 1.140 7 L HN 0.891 nan 8.230 nan 0.000 0.463 8 T N -1.718 112.852 114.554 0.026 0.000 3.004 8 T HA 0.201 4.552 4.350 0.001 0.000 0.266 8 T C 0.171 174.885 174.700 0.024 0.000 0.986 8 T CA -0.275 61.835 62.100 0.017 0.000 0.902 8 T CB -0.107 68.770 68.868 0.016 0.000 1.118 8 T HN 0.718 nan 8.240 nan 0.000 0.522 9 N N -0.589 118.139 118.700 0.047 0.000 2.708 9 N HA 0.456 5.197 4.740 0.001 0.000 0.257 9 N C 0.225 175.799 175.510 0.107 0.000 1.373 9 N CA -1.065 52.018 53.050 0.055 0.000 0.843 9 N CB 0.748 39.262 38.487 0.046 0.000 1.503 9 N HN -0.099 nan 8.380 nan 0.000 0.504 10 L N -0.429 120.856 121.223 0.104 0.000 2.056 10 L HA -0.091 4.249 4.340 0.001 0.000 0.207 10 L C 1.745 178.755 176.870 0.233 0.000 1.078 10 L CA 1.515 56.470 54.840 0.192 0.000 0.749 10 L CB -0.581 41.554 42.059 0.126 0.000 0.901 10 L HN 0.759 nan 8.230 nan 0.000 0.433 11 T N -0.906 113.726 114.554 0.130 0.000 2.684 11 T HA -0.278 4.073 4.350 0.001 0.000 0.267 11 T C 1.755 176.507 174.700 0.086 0.000 1.036 11 T CA 1.746 63.900 62.100 0.091 0.000 1.148 11 T CB -0.152 68.750 68.868 0.056 0.000 0.863 11 T HN 0.386 nan 8.240 nan 0.000 0.436 12 E N -0.005 120.253 120.200 0.098 0.000 2.051 12 E HA -0.156 4.195 4.350 0.001 0.000 0.192 12 E C 2.012 178.675 176.600 0.104 0.000 0.991 12 E CA 1.078 57.528 56.400 0.082 0.000 0.799 12 E CB -0.255 29.492 29.700 0.078 0.000 0.748 12 E HN 0.520 nan 8.360 nan 0.000 0.449 13 F N 1.777 121.735 119.950 0.013 0.000 2.043 13 F HA -0.230 4.298 4.527 0.001 0.000 0.297 13 F C 2.303 178.117 175.800 0.024 0.000 1.121 13 F CA 1.961 59.974 58.000 0.022 0.000 1.199 13 F CB -0.293 38.735 39.000 0.047 0.000 0.968 13 F HN -0.113 nan 8.300 nan 0.000 0.478 14 R N 0.265 120.625 120.500 -0.233 0.000 2.081 14 R HA -0.157 4.184 4.340 0.001 0.000 0.235 14 R C 2.080 178.247 176.300 -0.222 0.000 1.131 14 R CA 1.529 57.422 56.100 -0.347 0.000 0.960 14 R CB -0.671 29.584 30.300 -0.076 0.000 0.856 14 R HN 0.458 nan 8.270 nan 0.000 0.436 15 N N 0.841 119.476 118.700 -0.108 0.000 2.250 15 N HA -0.108 4.633 4.740 0.001 0.000 0.181 15 N C 1.878 177.339 175.510 -0.081 0.000 1.017 15 N CA 0.650 53.657 53.050 -0.072 0.000 0.866 15 N CB 0.042 38.512 38.487 -0.028 0.000 0.985 15 N HN 0.173 nan 8.380 nan 0.000 0.429 16 L N 1.192 122.363 121.223 -0.085 0.000 2.141 16 L HA -0.007 4.334 4.340 0.001 0.000 0.209 16 L C 2.012 178.820 176.870 -0.105 0.000 1.094 16 L CA 0.623 55.421 54.840 -0.070 0.000 0.763 16 L CB -0.071 41.965 42.059 -0.038 0.000 0.908 16 L HN 0.039 nan 8.230 nan 0.000 0.437 17 I N -0.150 120.310 120.570 -0.185 0.000 2.142 17 I HA -0.344 3.827 4.170 0.001 0.000 0.240 17 I C 2.413 178.456 176.117 -0.124 0.000 1.078 17 I CA 1.525 62.712 61.300 -0.187 0.000 1.343 17 I CB -0.352 37.462 38.000 -0.309 0.000 1.046 17 I HN 0.178 nan 8.210 nan 0.000 0.405 18 K N 0.367 120.696 120.400 -0.117 0.000 2.147 18 K HA -0.209 4.112 4.320 0.001 0.000 0.205 18 K C 2.074 178.641 176.600 -0.056 0.000 1.049 18 K CA 1.293 57.534 56.287 -0.077 0.000 0.936 18 K CB -0.151 32.308 32.500 -0.067 0.000 0.722 18 K HN 0.437 nan 8.250 nan 0.000 0.446 19 Q N 0.042 119.810 119.800 -0.054 0.000 2.378 19 Q HA 0.036 4.377 4.340 0.001 0.000 0.205 19 Q C 0.013 175.993 176.000 -0.032 0.000 0.954 19 Q CA 0.394 56.175 55.803 -0.036 0.000 0.901 19 Q CB 0.309 29.029 28.738 -0.030 0.000 0.981 19 Q HN 0.217 nan 8.270 nan 0.000 0.483 20 N N 0.494 119.169 118.700 -0.042 0.000 2.372 20 N HA 0.064 4.805 4.740 0.001 0.000 0.291 20 N C -0.543 174.944 175.510 -0.038 0.000 1.024 20 N CA -0.201 52.827 53.050 -0.037 0.000 0.873 20 N CB 1.639 40.100 38.487 -0.042 0.000 1.206 20 N HN -0.007 nan 8.380 nan 0.000 0.486 21 D N 1.314 121.697 120.400 -0.028 0.000 2.234 21 D HA 0.033 4.674 4.640 0.001 0.000 0.205 21 D C -0.248 176.032 176.300 -0.034 0.000 0.962 21 D CA 1.481 55.466 54.000 -0.026 0.000 0.855 21 D CB 0.621 41.413 40.800 -0.014 0.000 0.951 21 D HN 0.441 nan 8.370 nan 0.000 0.500 22 K N 0.041 120.415 120.400 -0.044 0.000 2.553 22 K HA 0.504 4.825 4.320 0.001 0.000 0.250 22 K C -1.415 175.118 176.600 -0.110 0.000 0.953 22 K CA -0.703 55.542 56.287 -0.071 0.000 0.800 22 K CB 2.907 35.371 32.500 -0.059 0.000 1.243 22 K HN -0.168 nan 8.250 nan 0.000 0.435 23 L N 2.004 123.139 121.223 -0.146 0.000 2.482 23 L HA 0.538 4.879 4.340 0.001 0.000 0.263 23 L C -1.836 174.899 176.870 -0.224 0.000 0.957 23 L CA -0.684 54.053 54.840 -0.171 0.000 0.836 23 L CB 2.415 44.416 42.059 -0.096 0.000 1.324 23 L HN 0.435 nan 8.230 nan 0.000 0.406 24 V N 5.762 125.486 119.914 -0.316 0.000 2.483 24 V HA 0.522 4.643 4.120 0.001 0.000 0.297 24 V C -0.260 175.819 176.094 -0.026 0.000 1.027 24 V CA -0.396 61.771 62.300 -0.221 0.000 0.855 24 V CB 1.661 33.177 31.823 -0.511 0.000 0.995 24 V HN 0.575 nan 8.190 nan 0.000 0.424 25 I N 3.653 124.262 120.570 0.065 0.000 2.339 25 I HA 0.380 4.551 4.170 0.001 0.000 0.290 25 I C -0.465 175.689 176.117 0.061 0.000 0.994 25 I CA -0.358 60.944 61.300 0.003 0.000 1.191 25 I CB 1.617 39.561 38.000 -0.093 0.000 1.343 25 I HN 0.508 nan 8.210 nan 0.000 0.458 26 D N 7.327 127.770 120.400 0.071 0.000 2.428 26 D HA 0.233 4.873 4.640 0.001 0.000 0.221 26 D C -0.834 175.433 176.300 -0.054 0.000 1.123 26 D CA -0.282 53.768 54.000 0.083 0.000 0.869 26 D CB 0.357 41.366 40.800 0.348 0.000 1.032 26 D HN 0.131 nan 8.370 nan 0.000 0.506 27 F N 4.631 124.551 119.950 -0.051 0.000 2.444 27 F HA 0.241 4.768 4.527 0.001 0.000 0.360 27 F C 0.214 175.971 175.800 -0.071 0.000 1.106 27 F CA -0.422 57.537 58.000 -0.067 0.000 1.170 27 F CB 0.297 39.221 39.000 -0.127 0.000 1.113 27 F HN 0.272 nan 8.300 nan 0.000 0.521 28 Y N 1.402 121.701 120.300 -0.002 0.000 2.638 28 Y HA 0.913 5.463 4.550 0.001 0.000 0.339 28 Y C -1.383 174.428 175.900 -0.148 0.000 1.084 28 Y CA -2.001 56.042 58.100 -0.096 0.000 1.068 28 Y CB 1.236 39.668 38.460 -0.046 0.000 1.294 28 Y HN 0.520 nan 8.280 nan 0.000 0.480 29 A N 0.522 123.196 122.820 -0.243 0.000 2.393 29 A HA 0.491 4.812 4.320 0.001 0.000 0.306 29 A C 0.656 177.992 177.584 -0.414 0.000 1.050 29 A CA -0.247 51.473 52.037 -0.529 0.000 0.724 29 A CB 0.976 19.342 19.000 -1.056 0.000 1.248 29 A HN 1.143 nan 8.150 nan 0.000 0.424 30 T N -0.874 113.564 114.554 -0.195 0.000 2.833 30 T HA -0.155 4.196 4.350 0.001 0.000 0.269 30 T C 1.335 175.988 174.700 -0.078 0.000 1.054 30 T CA 1.794 63.893 62.100 -0.001 0.000 1.135 30 T CB -0.417 68.533 68.868 0.136 0.000 0.869 30 T HN 0.929 nan 8.240 nan 0.000 0.466 31 W N 0.550 121.899 121.300 0.080 0.000 3.047 31 W HA 0.411 5.071 4.660 0.000 0.000 0.250 31 W C 0.584 177.131 176.519 0.046 0.000 1.314 31 W CA -1.207 56.169 57.345 0.051 0.000 1.540 31 W CB -1.201 28.280 29.460 0.034 0.000 1.127 31 W HN 0.228 nan 8.180 nan 0.000 0.679 32 C N 3.561 122.580 119.300 -0.468 0.000 2.325 32 C HA 0.573 5.034 4.460 0.001 0.000 0.347 32 C C 2.156 177.076 174.990 -0.116 0.000 1.263 32 C CA 0.518 59.313 59.018 -0.372 0.000 1.806 32 C CB 0.207 27.458 27.740 -0.816 0.000 2.405 32 C HN 0.477 nan 8.230 nan 0.000 0.537 33 G N 6.257 115.062 108.800 0.010 0.000 2.418 33 G HA2 -0.076 3.885 3.960 0.001 0.000 0.217 33 G HA3 -0.076 3.885 3.960 0.001 0.000 0.217 33 G C -0.679 174.215 174.900 -0.008 0.000 1.158 33 G CA 0.862 45.970 45.100 0.013 0.000 0.771 33 G HN 0.655 nan 8.290 nan 0.000 0.545 34 P HA -0.010 nan 4.420 nan 0.000 0.218 34 P C 1.777 179.069 177.300 -0.013 0.000 1.148 34 P CA 0.739 63.840 63.100 0.000 0.000 0.822 34 P CB -0.058 31.649 31.700 0.011 0.000 0.784 35 C N -0.308 118.956 119.300 -0.060 0.000 2.453 35 C HA -0.091 4.370 4.460 0.001 0.000 0.277 35 C C 2.464 177.373 174.990 -0.135 0.000 1.262 35 C CA 0.843 59.816 59.018 -0.076 0.000 1.718 35 C CB -1.256 26.429 27.740 -0.091 0.000 2.031 35 C HN 0.290 nan 8.230 nan 0.000 0.480 36 K N 0.393 120.714 120.400 -0.132 0.000 2.063 36 K HA -0.192 4.129 4.320 0.001 0.000 0.208 36 K C 2.199 178.729 176.600 -0.117 0.000 1.048 36 K CA 1.286 57.479 56.287 -0.156 0.000 0.928 36 K CB -0.407 32.040 32.500 -0.089 0.000 0.713 36 K HN 0.425 nan 8.250 nan 0.000 0.442 37 M N 0.654 120.229 119.600 -0.043 0.000 2.149 37 M HA -0.147 4.334 4.480 0.001 0.000 0.261 37 M C 1.673 178.021 176.300 0.081 0.000 1.064 37 M CA 1.697 57.009 55.300 0.020 0.000 1.102 37 M CB -0.223 32.400 32.600 0.038 0.000 1.369 37 M HN 0.134 nan 8.290 nan 0.000 0.408 38 M N -0.011 119.617 119.600 0.047 0.000 2.562 38 M HA -0.092 4.389 4.480 0.001 0.000 0.257 38 M C 1.819 178.139 176.300 0.033 0.000 1.099 38 M CA 0.971 56.338 55.300 0.112 0.000 1.099 38 M CB -1.023 31.699 32.600 0.203 0.000 1.427 38 M HN 0.400 nan 8.290 nan 0.000 0.489 39 Q N 0.538 120.230 119.800 -0.181 0.000 2.030 39 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 39 Q C -0.584 175.331 176.000 -0.142 0.000 0.986 39 Q CA 1.673 57.244 55.803 -0.386 0.000 0.843 39 Q CB -1.231 27.067 28.738 -0.734 0.000 0.904 39 Q HN 0.386 nan 8.270 nan 0.000 0.420 40 P HA -0.146 nan 4.420 nan 0.000 0.221 40 P C 0.353 177.562 177.300 -0.153 0.000 1.150 40 P CA 1.462 64.482 63.100 -0.133 0.000 0.800 40 P CB -0.019 31.573 31.700 -0.180 0.000 0.787 41 H N -0.762 118.272 119.070 -0.059 0.000 2.353 41 H HA -0.068 4.489 4.556 0.001 0.000 0.300 41 H C 2.010 177.299 175.328 -0.065 0.000 1.090 41 H CA 1.051 57.067 56.048 -0.053 0.000 1.327 41 H CB -0.821 28.910 29.762 -0.051 0.000 1.383 41 H HN -0.014 nan 8.280 nan 0.000 0.508 42 L N 0.078 121.341 121.223 0.066 0.000 2.017 42 L HA -0.178 4.163 4.340 0.001 0.000 0.208 42 L C 2.213 179.009 176.870 -0.123 0.000 1.073 42 L CA 1.767 56.609 54.840 0.003 0.000 0.745 42 L CB -0.694 41.458 42.059 0.154 0.000 0.894 42 L HN 0.232 nan 8.230 nan 0.000 0.432 43 T N -0.680 113.839 114.554 -0.059 0.000 2.699 43 T HA -0.246 4.105 4.350 0.001 0.000 0.268 43 T C 1.916 176.539 174.700 -0.128 0.000 1.036 43 T CA 1.736 63.779 62.100 -0.093 0.000 1.147 43 T CB -0.147 68.693 68.868 -0.046 0.000 0.862 43 T HN 0.312 nan 8.240 nan 0.000 0.446 44 K N 0.432 120.774 120.400 -0.097 0.000 2.057 44 K HA 0.045 4.366 4.320 0.001 0.000 0.207 44 K C 2.227 178.790 176.600 -0.061 0.000 1.049 44 K CA 0.982 57.225 56.287 -0.075 0.000 0.931 44 K CB -0.270 32.197 32.500 -0.055 0.000 0.714 44 K HN 0.296 nan 8.250 nan 0.000 0.440 45 L N 0.593 121.775 121.223 -0.068 0.000 2.109 45 L HA -0.136 4.205 4.340 0.001 0.000 0.207 45 L C 2.251 178.970 176.870 -0.251 0.000 1.086 45 L CA 0.885 55.736 54.840 0.017 0.000 0.760 45 L CB -0.345 41.755 42.059 0.067 0.000 0.910 45 L HN 0.135 nan 8.230 nan 0.000 0.437 46 I N -0.372 119.768 120.570 -0.717 0.000 2.208 46 I HA -0.352 3.819 4.170 0.001 0.000 0.245 46 I C 2.577 178.556 176.117 -0.230 0.000 1.097 46 I CA 1.551 62.375 61.300 -0.792 0.000 1.363 46 I CB -0.220 37.411 38.000 -0.616 0.000 1.051 46 I HN 0.344 nan 8.210 nan 0.000 0.413 47 Q N 0.076 119.782 119.800 -0.158 0.000 2.187 47 Q HA -0.057 4.284 4.340 0.001 0.000 0.199 47 Q C 2.367 178.314 176.000 -0.089 0.000 0.957 47 Q CA 1.335 57.083 55.803 -0.091 0.000 0.857 47 Q CB -0.177 28.510 28.738 -0.085 0.000 0.929 47 Q HN 0.568 nan 8.270 nan 0.000 0.453 48 A N -0.026 122.730 122.820 -0.107 0.000 2.014 48 A HA -0.073 4.248 4.320 0.001 0.000 0.218 48 A C 0.217 177.469 177.584 -0.554 0.000 1.163 48 A CA 0.744 52.607 52.037 -0.291 0.000 0.652 48 A CB 0.010 18.836 19.000 -0.291 0.000 0.808 48 A HN 0.338 nan 8.150 nan 0.000 0.449 49 Y N -0.458 119.885 120.300 0.072 0.000 2.747 49 Y HA 0.289 4.840 4.550 0.001 0.000 0.362 49 Y C -1.788 174.213 175.900 0.168 0.000 1.026 49 Y CA -2.206 55.980 58.100 0.144 0.000 1.135 49 Y CB 0.857 39.461 38.460 0.241 0.000 1.175 49 Y HN 0.219 nan 8.280 nan 0.000 0.643 50 P HA -0.133 nan 4.420 nan 0.000 0.230 50 P C 0.595 177.974 177.300 0.132 0.000 1.158 50 P CA 1.246 64.419 63.100 0.121 0.000 0.769 50 P CB 0.395 32.122 31.700 0.045 0.000 0.807 51 D N -0.388 120.098 120.400 0.142 0.000 2.363 51 D HA -0.015 4.626 4.640 0.001 0.000 0.220 51 D C 0.464 176.830 176.300 0.110 0.000 0.994 51 D CA 0.252 54.318 54.000 0.110 0.000 0.890 51 D CB -0.261 40.598 40.800 0.099 0.000 0.906 51 D HN 0.054 nan 8.370 nan 0.000 0.530 52 V N 1.010 121.028 119.914 0.173 0.000 2.398 52 V HA 0.276 4.397 4.120 0.001 0.000 0.286 52 V C 0.107 176.265 176.094 0.107 0.000 1.026 52 V CA -1.106 61.232 62.300 0.063 0.000 0.868 52 V CB 1.667 33.474 31.823 -0.026 0.000 0.982 52 V HN -0.062 nan 8.190 nan 0.000 0.443 53 R N 3.968 124.464 120.500 -0.007 0.000 2.267 53 R HA 0.443 4.784 4.340 0.001 0.000 0.319 53 R C -1.379 174.902 176.300 -0.031 0.000 1.067 53 R CA -0.032 56.103 56.100 0.058 0.000 0.936 53 R CB 0.066 30.378 30.300 0.019 0.000 1.006 53 R HN 0.434 nan 8.270 nan 0.000 0.452 54 F N 5.063 125.026 119.950 0.022 0.000 2.436 54 F HA 0.442 4.969 4.527 0.001 0.000 0.340 54 F C 0.231 176.034 175.800 0.004 0.000 1.113 54 F CA -0.656 57.361 58.000 0.028 0.000 1.022 54 F CB 1.615 40.639 39.000 0.041 0.000 1.128 54 F HN 0.343 nan 8.300 nan 0.000 0.466 55 V N 0.520 120.521 119.914 0.144 0.000 3.141 55 V HA 0.846 4.967 4.120 0.001 0.000 0.312 55 V C -1.146 174.970 176.094 0.036 0.000 1.157 55 V CA -1.191 61.145 62.300 0.059 0.000 1.041 55 V CB 2.216 34.051 31.823 0.020 0.000 1.071 55 V HN 0.801 nan 8.190 nan 0.000 0.441 56 K N 0.367 120.761 120.400 -0.010 0.000 2.482 56 K HA 0.864 5.185 4.320 0.001 0.000 0.257 56 K C -1.637 174.973 176.600 0.017 0.000 0.969 56 K CA -0.605 55.703 56.287 0.034 0.000 0.842 56 K CB 2.005 34.510 32.500 0.008 0.000 1.359 56 K HN 0.944 nan 8.250 nan 0.000 0.441 57 C N 1.891 121.190 119.300 -0.002 0.000 2.607 57 C HA 0.341 4.802 4.460 0.001 0.000 0.350 57 C C -1.399 173.346 174.990 -0.408 0.000 1.101 57 C CA -0.593 58.307 59.018 -0.197 0.000 1.282 57 C CB 0.923 28.374 27.740 -0.482 0.000 1.825 57 C HN 0.952 nan 8.230 nan 0.000 0.460 58 D N 3.483 123.578 120.400 -0.509 0.000 2.336 58 D HA 0.111 4.752 4.640 0.001 0.000 0.249 58 D C 1.420 177.529 176.300 -0.318 0.000 1.213 58 D CA 0.178 53.719 54.000 -0.766 0.000 0.870 58 D CB 1.571 42.092 40.800 -0.465 0.000 1.076 58 D HN 0.658 nan 8.370 nan 0.000 0.483 59 V N 1.807 121.567 119.914 -0.256 0.000 2.594 59 V HA -0.153 3.968 4.120 0.001 0.000 0.253 59 V C 1.333 177.405 176.094 -0.037 0.000 1.069 59 V CA 1.345 63.602 62.300 -0.072 0.000 1.082 59 V CB -0.180 31.621 31.823 -0.036 0.000 0.680 59 V HN 0.370 nan 8.190 nan 0.000 0.469 60 D N 0.499 120.887 120.400 -0.021 0.000 2.162 60 D HA -0.101 4.539 4.640 0.001 0.000 0.203 60 D C 2.226 178.530 176.300 0.007 0.000 0.967 60 D CA 1.655 55.679 54.000 0.040 0.000 0.840 60 D CB 0.019 40.895 40.800 0.126 0.000 0.972 60 D HN 0.658 nan 8.370 nan 0.000 0.482 61 E N 0.362 120.547 120.200 -0.025 0.000 2.152 61 E HA 0.002 4.353 4.350 0.001 0.000 0.192 61 E C 0.300 176.886 176.600 -0.024 0.000 0.983 61 E CA 0.568 56.956 56.400 -0.020 0.000 0.818 61 E CB 0.281 29.965 29.700 -0.027 0.000 0.758 61 E HN -0.066 nan 8.360 nan 0.000 0.467 62 S N 1.131 116.809 115.700 -0.038 0.000 2.062 62 S HA 0.140 4.611 4.470 0.001 0.000 0.163 62 S C -2.070 172.508 174.600 -0.036 0.000 1.612 62 S CA -0.847 57.333 58.200 -0.032 0.000 1.251 62 S CB 1.120 64.300 63.200 -0.034 0.000 1.174 62 S HN 0.132 nan 8.310 nan 0.000 0.428 63 P HA -0.064 nan 4.420 nan 0.000 0.229 63 P C 0.847 178.106 177.300 -0.068 0.000 1.160 63 P CA 0.845 63.918 63.100 -0.045 0.000 0.777 63 P CB 0.092 31.774 31.700 -0.029 0.000 0.814 64 D N 0.559 120.921 120.400 -0.064 0.000 2.183 64 D HA -0.132 4.509 4.640 0.001 0.000 0.203 64 D C 1.937 178.155 176.300 -0.137 0.000 0.969 64 D CA 0.828 54.781 54.000 -0.078 0.000 0.842 64 D CB -1.169 39.602 40.800 -0.049 0.000 0.957 64 D HN 0.234 nan 8.370 nan 0.000 0.484 65 I N 1.046 121.519 120.570 -0.161 0.000 2.286 65 I HA -0.115 4.056 4.170 0.001 0.000 0.245 65 I C 2.742 178.676 176.117 -0.305 0.000 1.104 65 I CA 0.977 62.085 61.300 -0.319 0.000 1.397 65 I CB -0.376 37.460 38.000 -0.273 0.000 1.072 65 I HN 0.009 nan 8.210 nan 0.000 0.417 66 A N 1.070 123.776 122.820 -0.190 0.000 1.902 66 A HA -0.263 4.058 4.320 0.001 0.000 0.217 66 A C 2.292 179.653 177.584 -0.373 0.000 1.181 66 A CA 2.035 53.838 52.037 -0.390 0.000 0.623 66 A CB -0.450 18.422 19.000 -0.213 0.000 0.818 66 A HN 0.246 nan 8.150 nan 0.000 0.443 67 K N 0.349 120.614 120.400 -0.226 0.000 2.057 67 K HA -0.157 4.164 4.320 0.001 0.000 0.207 67 K C 1.853 178.356 176.600 -0.162 0.000 1.049 67 K CA 1.975 58.162 56.287 -0.167 0.000 0.931 67 K CB -0.371 32.065 32.500 -0.106 0.000 0.714 67 K HN 0.503 nan 8.250 nan 0.000 0.440 68 E N -0.724 119.368 120.200 -0.179 0.000 2.118 68 E HA -0.160 4.191 4.350 0.001 0.000 0.195 68 E C 0.866 177.409 176.600 -0.095 0.000 0.992 68 E CA 1.624 57.955 56.400 -0.115 0.000 0.804 68 E CB -0.187 29.430 29.700 -0.137 0.000 0.741 68 E HN 0.376 nan 8.360 nan 0.000 0.458 69 C N 1.415 120.580 119.300 -0.225 0.000 2.625 69 C HA 0.161 4.622 4.460 0.001 0.000 0.285 69 C C -0.268 174.582 174.990 -0.233 0.000 1.279 69 C CA -0.295 58.601 59.018 -0.204 0.000 1.698 69 C CB -1.096 26.429 27.740 -0.359 0.000 1.821 69 C HN 0.404 nan 8.230 nan 0.000 0.600 70 E N 0.156 120.234 120.200 -0.203 0.000 2.199 70 E HA -0.179 4.171 4.350 0.001 0.000 0.208 70 E C -0.211 176.270 176.600 -0.199 0.000 1.310 70 E CA 0.386 56.690 56.400 -0.160 0.000 0.709 70 E CB -1.294 28.350 29.700 -0.094 0.000 1.127 70 E HN 0.453 nan 8.360 nan 0.000 0.354 71 V N 1.463 121.191 119.914 -0.309 0.000 2.455 71 V HA 0.076 4.197 4.120 0.001 0.000 0.273 71 V C 1.753 177.739 176.094 -0.180 0.000 1.045 71 V CA 1.017 63.125 62.300 -0.319 0.000 0.976 71 V CB 1.342 32.818 31.823 -0.578 0.000 0.993 71 V HN 0.548 nan 8.190 nan 0.000 0.475 72 T N 2.219 116.703 114.554 -0.118 0.000 3.151 72 T HA 0.368 4.719 4.350 0.001 0.000 0.239 72 T C 0.805 175.484 174.700 -0.035 0.000 0.979 72 T CA 0.535 62.598 62.100 -0.062 0.000 1.194 72 T CB 0.207 69.049 68.868 -0.042 0.000 0.982 72 T HN 0.732 nan 8.240 nan 0.000 0.428 73 A N 2.799 125.598 122.820 -0.035 0.000 2.316 73 A HA 0.720 5.040 4.320 0.001 0.000 0.284 73 A C 0.034 177.594 177.584 -0.039 0.000 1.115 73 A CA -0.753 51.275 52.037 -0.015 0.000 0.812 73 A CB 0.166 19.163 19.000 -0.005 0.000 1.064 73 A HN 0.436 nan 8.150 nan 0.000 0.489 74 M N 3.182 122.760 119.600 -0.036 0.000 2.364 74 M HA 0.396 4.877 4.480 0.001 0.000 0.334 74 M C -2.565 173.691 176.300 -0.073 0.000 1.107 74 M CA -2.631 52.619 55.300 -0.083 0.000 0.988 74 M CB 0.993 33.505 32.600 -0.148 0.000 1.673 74 M HN 0.433 nan 8.290 nan 0.000 0.441 75 P HA 0.306 nan 4.420 nan 0.000 0.277 75 P C -0.805 176.307 177.300 -0.315 0.000 1.240 75 P CA -0.153 62.801 63.100 -0.244 0.000 0.798 75 P CB 0.769 32.255 31.700 -0.358 0.000 0.979 76 T N 2.409 116.760 114.554 -0.338 0.000 2.809 76 T HA 0.483 4.834 4.350 0.001 0.000 0.284 76 T C -0.560 173.956 174.700 -0.307 0.000 0.992 76 T CA -0.082 61.885 62.100 -0.221 0.000 0.957 76 T CB 0.057 68.886 68.868 -0.065 0.000 0.942 76 T HN 0.109 nan 8.240 nan 0.000 0.439 77 F N 2.370 122.420 119.950 0.168 0.000 2.404 77 F HA 0.519 5.047 4.527 0.001 0.000 0.354 77 F C 0.198 176.085 175.800 0.146 0.000 1.122 77 F CA -1.010 57.082 58.000 0.154 0.000 1.080 77 F CB 1.028 40.083 39.000 0.091 0.000 1.131 77 F HN 0.161 nan 8.300 nan 0.000 0.471 78 V N 5.302 125.403 119.914 0.312 0.000 2.398 78 V HA 0.377 4.497 4.120 0.001 0.000 0.286 78 V C 0.028 176.216 176.094 0.157 0.000 1.026 78 V CA -0.804 61.643 62.300 0.244 0.000 0.868 78 V CB 1.442 33.472 31.823 0.346 0.000 0.982 78 V HN 0.552 nan 8.190 nan 0.000 0.443 79 L N 4.283 125.562 121.223 0.092 0.000 2.309 79 L HA 0.822 5.163 4.340 0.001 0.000 0.282 79 L C 0.647 177.520 176.870 0.004 0.000 1.036 79 L CA -0.237 54.613 54.840 0.017 0.000 0.806 79 L CB 1.618 43.668 42.059 -0.014 0.000 1.220 79 L HN 0.760 nan 8.230 nan 0.000 0.429 80 G N 1.753 110.532 108.800 -0.034 0.000 2.482 80 G HA2 0.635 4.596 3.960 0.001 0.000 0.317 80 G HA3 0.635 4.596 3.960 0.001 0.000 0.317 80 G C -1.438 173.431 174.900 -0.052 0.000 1.241 80 G CA -0.384 44.693 45.100 -0.038 0.000 0.967 80 G HN 0.502 nan 8.290 nan 0.000 0.482 81 K N 1.238 121.613 120.400 -0.041 0.000 2.588 81 K HA 0.451 4.772 4.320 0.001 0.000 0.250 81 K C -0.740 175.841 176.600 -0.032 0.000 0.972 81 K CA -0.465 55.800 56.287 -0.038 0.000 0.821 81 K CB 1.071 33.552 32.500 -0.032 0.000 1.249 81 K HN 0.373 nan 8.250 nan 0.000 0.442 82 D N 3.958 124.339 120.400 -0.031 0.000 2.716 82 D HA -0.148 4.493 4.640 0.001 0.000 0.239 82 D C 0.566 176.847 176.300 -0.031 0.000 1.125 82 D CA 2.138 56.122 54.000 -0.026 0.000 0.681 82 D CB -1.222 39.566 40.800 -0.020 0.000 1.070 82 D HN 1.214 nan 8.370 nan 0.000 0.432 83 G N -0.254 108.521 108.800 -0.041 0.000 2.136 83 G HA2 -0.318 3.642 3.960 0.001 0.000 0.242 83 G HA3 -0.318 3.642 3.960 0.001 0.000 0.242 83 G C 0.096 174.960 174.900 -0.059 0.000 0.989 83 G CA 0.644 45.714 45.100 -0.050 0.000 0.682 83 G HN 0.670 nan 8.290 nan 0.000 0.522 84 Q N -0.804 118.963 119.800 -0.054 0.000 2.320 84 Q HA 0.593 4.934 4.340 0.001 0.000 0.272 84 Q C -0.351 175.627 176.000 -0.036 0.000 1.023 84 Q CA -0.967 54.809 55.803 -0.045 0.000 0.855 84 Q CB 1.360 30.081 28.738 -0.029 0.000 1.367 84 Q HN 0.266 nan 8.270 nan 0.000 0.406 85 L N 5.256 126.464 121.223 -0.025 0.000 2.380 85 L HA 0.265 4.605 4.340 0.001 0.000 0.273 85 L C 1.037 177.915 176.870 0.013 0.000 1.138 85 L CA 0.176 55.021 54.840 0.008 0.000 0.832 85 L CB 0.520 42.611 42.059 0.053 0.000 1.124 85 L HN 0.760 nan 8.230 nan 0.000 0.454 86 I N -1.142 119.437 120.570 0.015 0.000 4.312 86 I HA 0.580 4.750 4.170 0.001 0.000 0.324 86 I C 0.677 176.806 176.117 0.019 0.000 1.298 86 I CA -0.030 61.276 61.300 0.011 0.000 1.231 86 I CB 0.875 38.873 38.000 -0.002 0.000 1.152 86 I HN 0.557 nan 8.210 nan 0.000 0.421 87 G N 0.832 109.651 108.800 0.033 0.000 2.451 87 G HA2 0.453 4.414 3.960 0.001 0.000 0.292 87 G HA3 0.453 4.414 3.960 0.001 0.000 0.292 87 G C -2.014 172.923 174.900 0.062 0.000 1.427 87 G CA -0.872 44.251 45.100 0.037 0.000 0.792 87 G HN 0.023 nan 8.290 nan 0.000 0.498 88 K N -0.510 119.927 120.400 0.062 0.000 2.318 88 K HA 0.704 5.025 4.320 0.001 0.000 0.249 88 K C -1.112 175.547 176.600 0.098 0.000 0.942 88 K CA -0.747 55.594 56.287 0.089 0.000 0.808 88 K CB 2.692 35.231 32.500 0.065 0.000 1.189 88 K HN 0.331 nan 8.250 nan 0.000 0.428 89 I N 3.348 124.016 120.570 0.163 0.000 2.418 89 I HA 0.364 4.534 4.170 0.001 0.000 0.287 89 I C -0.660 175.602 176.117 0.240 0.000 1.008 89 I CA -0.495 60.914 61.300 0.181 0.000 1.104 89 I CB 1.414 39.521 38.000 0.178 0.000 1.264 89 I HN 0.358 nan 8.210 nan 0.000 0.438 90 I N 5.746 126.404 120.570 0.147 0.000 2.354 90 I HA 0.746 4.917 4.170 0.001 0.000 0.292 90 I C 0.611 176.796 176.117 0.114 0.000 0.989 90 I CA -0.295 61.066 61.300 0.101 0.000 1.188 90 I CB 1.452 39.480 38.000 0.047 0.000 1.342 90 I HN 0.806 nan 8.210 nan 0.000 0.457 91 G N 4.207 113.073 108.800 0.109 0.000 2.663 91 G HA2 0.039 4.000 3.960 0.001 0.000 0.686 91 G HA3 0.039 4.000 3.960 0.001 0.000 0.686 91 G C -0.305 174.709 174.900 0.190 0.000 1.288 91 G CA -0.417 44.746 45.100 0.106 0.000 0.836 91 G HN 0.976 nan 8.290 nan 0.000 0.584 92 A N 0.559 123.450 122.820 0.118 0.000 3.048 92 A HA 0.498 4.819 4.320 0.001 0.000 0.264 92 A C 0.710 178.303 177.584 0.015 0.000 1.796 92 A CA 0.555 52.651 52.037 0.098 0.000 1.445 92 A CB -0.552 18.476 19.000 0.047 0.000 1.074 92 A HN 1.157 nan 8.150 nan 0.000 0.621 93 N N 1.777 120.492 118.700 0.025 0.000 2.898 93 N HA 0.298 5.039 4.740 0.001 0.000 0.245 93 N C -2.237 173.201 175.510 -0.120 0.000 1.185 93 N CA -2.182 50.843 53.050 -0.042 0.000 0.879 93 N CB 1.304 39.794 38.487 0.004 0.000 1.157 93 N HN 0.071 nan 8.380 nan 0.000 0.503 94 P HA -0.060 nan 4.420 nan 0.000 0.218 94 P C 1.067 178.290 177.300 -0.130 0.000 1.148 94 P CA 1.210 64.160 63.100 -0.250 0.000 0.822 94 P CB 0.416 31.852 31.700 -0.440 0.000 0.784 95 T N -0.454 114.047 114.554 -0.090 0.000 2.732 95 T HA -0.049 4.301 4.350 0.001 0.000 0.261 95 T C 1.944 176.616 174.700 -0.046 0.000 1.040 95 T CA 1.595 63.667 62.100 -0.045 0.000 1.145 95 T CB -0.877 67.975 68.868 -0.027 0.000 0.866 95 T HN 0.037 nan 8.240 nan 0.000 0.427 96 A N 1.148 123.940 122.820 -0.047 0.000 1.933 96 A HA -0.003 4.318 4.320 0.001 0.000 0.218 96 A C 2.220 179.766 177.584 -0.063 0.000 1.175 96 A CA 1.202 53.217 52.037 -0.037 0.000 0.628 96 A CB -0.725 18.267 19.000 -0.013 0.000 0.814 96 A HN 0.403 nan 8.150 nan 0.000 0.444 97 L N 0.029 121.186 121.223 -0.109 0.000 2.027 97 L HA -0.108 4.233 4.340 0.001 0.000 0.206 97 L C 2.251 179.023 176.870 -0.164 0.000 1.074 97 L CA 2.700 57.430 54.840 -0.184 0.000 0.745 97 L CB -0.738 41.089 42.059 -0.386 0.000 0.898 97 L HN 0.580 nan 8.230 nan 0.000 0.433 98 E N -0.522 119.602 120.200 -0.127 0.000 2.085 98 E HA -0.299 4.052 4.350 0.001 0.000 0.194 98 E C 2.279 178.805 176.600 -0.124 0.000 0.994 98 E CA 1.441 57.771 56.400 -0.116 0.000 0.801 98 E CB -0.158 29.536 29.700 -0.011 0.000 0.743 98 E HN 0.477 nan 8.360 nan 0.000 0.453 99 K N -0.271 120.086 120.400 -0.072 0.000 2.032 99 K HA -0.154 4.166 4.320 0.001 0.000 0.209 99 K C 2.140 178.695 176.600 -0.076 0.000 1.048 99 K CA 1.580 57.834 56.287 -0.054 0.000 0.927 99 K CB -0.464 32.019 32.500 -0.029 0.000 0.712 99 K HN 0.243 nan 8.250 nan 0.000 0.441 100 G N 1.440 110.191 108.800 -0.082 0.000 2.440 100 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 100 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 100 G C 1.545 176.368 174.900 -0.128 0.000 1.154 100 G CA 1.007 46.059 45.100 -0.080 0.000 0.767 100 G HN 0.295 nan 8.290 nan 0.000 0.552 101 I N 0.307 120.754 120.570 -0.204 0.000 2.208 101 I HA -0.174 3.997 4.170 0.001 0.000 0.245 101 I C 2.762 178.694 176.117 -0.308 0.000 1.097 101 I CA 1.233 62.343 61.300 -0.318 0.000 1.363 101 I CB -0.145 37.557 38.000 -0.496 0.000 1.051 101 I HN 0.098 nan 8.210 nan 0.000 0.413 102 K N 0.365 120.610 120.400 -0.258 0.000 2.209 102 K HA -0.180 4.141 4.320 0.001 0.000 0.204 102 K C 1.213 177.791 176.600 -0.036 0.000 1.048 102 K CA 1.199 57.432 56.287 -0.091 0.000 0.940 102 K CB -0.120 32.376 32.500 -0.006 0.000 0.729 102 K HN 0.311 nan 8.250 nan 0.000 0.451 103 D N 0.497 120.863 120.400 -0.056 0.000 2.347 103 D HA 0.034 4.675 4.640 0.001 0.000 0.213 103 D C 0.874 177.154 176.300 -0.033 0.000 0.985 103 D CA 0.325 54.306 54.000 -0.032 0.000 0.879 103 D CB 0.109 40.891 40.800 -0.030 0.000 0.919 103 D HN 0.086 nan 8.370 nan 0.000 0.526 104 L N 0.000 121.191 121.223 -0.054 0.000 2.949 104 L HA 0.000 4.341 4.340 0.001 0.000 0.249 104 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 104 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502