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 3d5j_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSQETVAHVK DLIGQKEVFV AAKTYCPYSK ATLSTLFQEL NVPKSKALVL DATA SEQUENCE ELDEMSNGSE IQDALEEISG QKTVPNVYIN GKHIGGNSDL ETLKKNGKLA DATA SEQUENCE EILKPVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2 V CB 0.000 31.825 31.823 0.003 0.000 1.184 3 S N -0.638 115.065 115.700 0.004 0.000 2.595 3 S HA 0.778 5.248 4.470 0.000 0.000 0.281 3 S C 0.317 174.920 174.600 0.005 0.000 1.117 3 S CA 0.570 58.772 58.200 0.003 0.000 0.873 3 S CB 1.604 64.805 63.200 0.003 0.000 1.108 3 S HN 1.715 nan 8.310 nan 0.000 0.477 4 Q N 0.152 119.954 119.800 0.003 0.000 2.319 4 Q HA 0.244 4.584 4.340 0.000 0.000 0.209 4 Q C 1.290 177.296 176.000 0.010 0.000 0.884 4 Q CA 0.687 56.492 55.803 0.004 0.000 0.938 4 Q CB -0.356 28.381 28.738 -0.001 0.000 1.098 4 Q HN 0.763 nan 8.270 nan 0.000 0.517 5 E N 0.804 121.011 120.200 0.010 0.000 2.049 5 E HA -0.143 4.207 4.350 0.000 0.000 0.198 5 E C 2.030 178.655 176.600 0.043 0.000 1.007 5 E CA 2.144 58.553 56.400 0.015 0.000 0.809 5 E CB -0.423 29.276 29.700 -0.002 0.000 0.749 5 E HN 0.680 nan 8.360 nan 0.000 0.450 6 T N 1.220 115.800 114.554 0.045 0.000 2.746 6 T HA -0.099 4.252 4.350 0.000 0.000 0.267 6 T C 2.195 176.946 174.700 0.086 0.000 1.039 6 T CA 1.272 63.425 62.100 0.089 0.000 1.142 6 T CB -0.369 68.539 68.868 0.068 0.000 0.866 6 T HN -0.042 nan 8.240 nan 0.000 0.444 7 V N 1.871 121.807 119.914 0.036 0.000 2.255 7 V HA -0.219 3.901 4.120 0.000 0.000 0.247 7 V C 2.947 179.033 176.094 -0.014 0.000 1.051 7 V CA 1.848 64.149 62.300 0.001 0.000 1.018 7 V CB -1.295 30.523 31.823 -0.009 0.000 0.641 7 V HN 0.555 nan 8.190 nan 0.000 0.445 8 A N -0.519 122.305 122.820 0.007 0.000 1.908 8 A HA -0.334 3.986 4.320 0.000 0.000 0.218 8 A C 2.124 179.720 177.584 0.020 0.000 1.181 8 A CA 2.491 54.529 52.037 0.002 0.000 0.627 8 A CB -0.906 18.103 19.000 0.015 0.000 0.818 8 A HN 0.774 nan 8.150 nan 0.000 0.445 9 H N -0.447 118.601 119.070 -0.038 0.000 2.353 9 H HA -0.060 4.496 4.556 0.000 0.000 0.300 9 H C 1.785 177.085 175.328 -0.046 0.000 1.090 9 H CA 1.993 58.023 56.048 -0.030 0.000 1.327 9 H CB -0.248 29.507 29.762 -0.011 0.000 1.383 9 H HN 0.133 nan 8.280 nan 0.000 0.508 10 V N 0.686 120.512 119.914 -0.147 0.000 2.379 10 V HA -0.176 3.945 4.120 0.000 0.000 0.245 10 V C 2.309 178.209 176.094 -0.323 0.000 1.044 10 V CA 1.942 64.096 62.300 -0.242 0.000 1.036 10 V CB -0.372 31.381 31.823 -0.117 0.000 0.664 10 V HN 0.387 nan 8.190 nan 0.000 0.453 11 K N 0.041 120.293 120.400 -0.248 0.000 2.074 11 K HA -0.296 4.024 4.320 0.000 0.000 0.209 11 K C 1.928 178.367 176.600 -0.268 0.000 1.048 11 K CA 2.179 58.301 56.287 -0.275 0.000 0.926 11 K CB -0.360 32.037 32.500 -0.172 0.000 0.713 11 K HN 0.494 nan 8.250 nan 0.000 0.444 12 D N 0.803 121.083 120.400 -0.200 0.000 2.104 12 D HA -0.147 4.493 4.640 0.000 0.000 0.194 12 D C 1.790 177.973 176.300 -0.194 0.000 0.994 12 D CA 1.137 55.042 54.000 -0.158 0.000 0.830 12 D CB -0.028 40.718 40.800 -0.090 0.000 0.959 12 D HN 0.074 nan 8.370 nan 0.000 0.452 13 L N -0.025 121.038 121.223 -0.265 0.000 2.042 13 L HA -0.152 4.188 4.340 0.000 0.000 0.210 13 L C 2.617 179.353 176.870 -0.224 0.000 1.076 13 L CA 0.730 55.461 54.840 -0.181 0.000 0.749 13 L CB -0.447 41.538 42.059 -0.124 0.000 0.893 13 L HN 0.163 nan 8.230 nan 0.000 0.432 14 I N 0.057 120.269 120.570 -0.597 0.000 2.208 14 I HA -0.233 3.938 4.170 0.000 0.000 0.245 14 I C 2.365 178.279 176.117 -0.340 0.000 1.097 14 I CA 1.659 62.449 61.300 -0.850 0.000 1.363 14 I CB -0.604 36.691 38.000 -1.175 0.000 1.051 14 I HN 0.267 nan 8.210 nan 0.000 0.413 15 G N -0.825 107.828 108.800 -0.245 0.000 2.920 15 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 15 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 15 G C 1.432 176.300 174.900 -0.053 0.000 1.159 15 G CA -0.093 44.934 45.100 -0.121 0.000 0.784 15 G HN 0.378 nan 8.290 nan 0.000 0.535 16 Q N -0.507 119.271 119.800 -0.036 0.000 2.119 16 Q HA 0.058 4.398 4.340 0.000 0.000 0.201 16 Q C 0.555 176.575 176.000 0.034 0.000 0.972 16 Q CA 0.882 56.688 55.803 0.005 0.000 0.847 16 Q CB 0.115 28.863 28.738 0.017 0.000 0.903 16 Q HN 0.259 nan 8.270 nan 0.000 0.433 17 K N -1.041 119.399 120.400 0.067 0.000 2.443 17 K HA 0.173 4.493 4.320 0.000 0.000 0.251 17 K C -0.026 176.625 176.600 0.085 0.000 0.972 17 K CA -0.360 55.974 56.287 0.078 0.000 0.833 17 K CB 1.665 34.225 32.500 0.101 0.000 1.317 17 K HN -0.130 nan 8.250 nan 0.000 0.441 18 E N -0.215 120.023 120.200 0.062 0.000 2.110 18 E HA -0.076 4.274 4.350 0.000 0.000 0.193 18 E C -0.184 176.454 176.600 0.065 0.000 0.988 18 E CA 0.788 57.212 56.400 0.039 0.000 0.804 18 E CB 0.235 29.931 29.700 -0.006 0.000 0.745 18 E HN 0.057 nan 8.360 nan 0.000 0.458 19 V N 1.435 121.408 119.914 0.098 0.000 2.384 19 V HA 0.269 4.389 4.120 0.000 0.000 0.287 19 V C -0.929 175.303 176.094 0.231 0.000 1.020 19 V CA -0.679 61.696 62.300 0.125 0.000 0.850 19 V CB 1.047 32.898 31.823 0.047 0.000 0.987 19 V HN 0.054 nan 8.190 nan 0.000 0.436 20 F N 5.896 125.914 119.950 0.112 0.000 2.467 20 F HA 0.787 5.314 4.527 0.001 0.000 0.336 20 F C -0.672 175.224 175.800 0.160 0.000 1.123 20 F CA -0.514 57.563 58.000 0.129 0.000 0.964 20 F CB 1.670 40.738 39.000 0.113 0.000 1.136 20 F HN 0.253 nan 8.300 nan 0.000 0.447 21 V N 6.020 125.653 119.914 -0.468 0.000 2.482 21 V HA 0.598 4.718 4.120 0.000 0.000 0.295 21 V C -0.219 175.536 176.094 -0.565 0.000 1.026 21 V CA -0.880 61.236 62.300 -0.307 0.000 0.856 21 V CB 1.276 33.073 31.823 -0.043 0.000 1.001 21 V HN 1.002 nan 8.190 nan 0.000 0.424 22 A N 4.158 126.747 122.820 -0.384 0.000 2.347 22 A HA 0.845 5.165 4.320 0.000 0.000 0.287 22 A C 0.399 177.962 177.584 -0.035 0.000 1.199 22 A CA 0.301 52.239 52.037 -0.165 0.000 0.851 22 A CB 0.383 19.449 19.000 0.109 0.000 1.118 22 A HN 1.324 nan 8.150 nan 0.000 0.525 23 A N 2.839 125.637 122.820 -0.036 0.000 2.350 23 A HA 0.864 5.184 4.320 0.000 0.000 0.318 23 A C -0.230 177.374 177.584 0.033 0.000 1.132 23 A CA -0.782 51.261 52.037 0.009 0.000 0.811 23 A CB 1.259 20.256 19.000 -0.006 0.000 1.313 23 A HN 0.806 nan 8.150 nan 0.000 0.454 24 K N -0.310 120.122 120.400 0.052 0.000 2.507 24 K HA 0.399 4.720 4.320 0.000 0.000 0.251 24 K C 0.910 177.534 176.600 0.040 0.000 0.943 24 K CA 0.209 56.539 56.287 0.072 0.000 0.794 24 K CB 1.426 33.996 32.500 0.118 0.000 1.188 24 K HN 0.791 nan 8.250 nan 0.000 0.428 25 T N 1.088 115.631 114.554 -0.018 0.000 2.849 25 T HA -0.177 4.174 4.350 0.000 0.000 0.270 25 T C 1.199 175.744 174.700 -0.258 0.000 1.066 25 T CA 1.253 63.245 62.100 -0.179 0.000 1.130 25 T CB -0.387 68.291 68.868 -0.318 0.000 0.864 25 T HN 0.641 nan 8.240 nan 0.000 0.481 26 Y N 0.344 120.643 120.300 -0.001 0.000 2.482 26 Y HA 0.384 4.934 4.550 0.000 0.000 0.270 26 Y C 1.748 177.635 175.900 -0.021 0.000 1.152 26 Y CA -1.138 56.956 58.100 -0.010 0.000 1.292 26 Y CB -0.161 38.296 38.460 -0.005 0.000 1.070 26 Y HN 0.324 nan 8.280 nan 0.000 0.528 27 C N 3.464 122.827 119.300 0.105 0.000 2.349 27 C HA 0.253 4.714 4.460 0.000 0.000 0.348 27 C C -1.039 173.935 174.990 -0.026 0.000 1.223 27 C CA -2.272 56.783 59.018 0.061 0.000 1.746 27 C CB 0.249 28.056 27.740 0.111 0.000 2.360 27 C HN 0.254 nan 8.230 nan 0.000 0.533 28 P HA -0.106 nan 4.420 nan 0.000 0.216 28 P C 0.705 177.869 177.300 -0.227 0.000 1.150 28 P CA 1.683 64.642 63.100 -0.236 0.000 0.837 28 P CB -0.071 31.395 31.700 -0.391 0.000 0.786 29 Y N -0.958 119.357 120.300 0.026 0.000 2.293 29 Y HA -0.129 4.421 4.550 0.001 0.000 0.291 29 Y C 2.857 178.768 175.900 0.018 0.000 1.137 29 Y CA 1.213 59.324 58.100 0.018 0.000 1.202 29 Y CB -0.910 37.561 38.460 0.018 0.000 0.990 29 Y HN -0.006 nan 8.280 nan 0.000 0.537 30 S N 0.012 115.798 115.700 0.144 0.000 2.355 30 S HA -0.150 4.320 4.470 0.000 0.000 0.222 30 S C 2.127 176.765 174.600 0.064 0.000 1.031 30 S CA 1.044 59.300 58.200 0.095 0.000 0.993 30 S CB -0.076 63.169 63.200 0.076 0.000 0.859 30 S HN 0.195 nan 8.310 nan 0.000 0.453 31 K N 1.772 122.190 120.400 0.031 0.000 2.063 31 K HA 0.068 4.388 4.320 0.000 0.000 0.208 31 K C 2.330 178.952 176.600 0.036 0.000 1.048 31 K CA 1.385 57.684 56.287 0.019 0.000 0.928 31 K CB -1.274 31.217 32.500 -0.015 0.000 0.713 31 K HN 0.451 nan 8.250 nan 0.000 0.442 32 A N 0.776 123.618 122.820 0.036 0.000 1.877 32 A HA -0.148 4.172 4.320 0.000 0.000 0.216 32 A C 2.430 180.043 177.584 0.048 0.000 1.186 32 A CA 2.281 54.346 52.037 0.046 0.000 0.620 32 A CB -1.066 17.976 19.000 0.069 0.000 0.822 32 A HN 0.328 nan 8.150 nan 0.000 0.443 33 T N 0.514 115.103 114.554 0.059 0.000 2.684 33 T HA -0.118 4.232 4.350 0.000 0.000 0.267 33 T C 1.811 176.516 174.700 0.008 0.000 1.036 33 T CA 1.610 63.726 62.100 0.026 0.000 1.148 33 T CB -0.420 68.467 68.868 0.032 0.000 0.863 33 T HN 0.375 nan 8.240 nan 0.000 0.436 34 L N 1.295 122.564 121.223 0.076 0.000 2.046 34 L HA -0.115 4.225 4.340 0.000 0.000 0.208 34 L C 2.939 179.919 176.870 0.184 0.000 1.077 34 L CA 1.541 56.500 54.840 0.198 0.000 0.747 34 L CB -0.737 41.480 42.059 0.264 0.000 0.896 34 L HN 0.393 nan 8.230 nan 0.000 0.432 35 S N -1.358 114.405 115.700 0.106 0.000 2.368 35 S HA -0.179 4.292 4.470 0.000 0.000 0.224 35 S C 1.974 176.599 174.600 0.040 0.000 1.029 35 S CA 1.587 59.837 58.200 0.084 0.000 0.988 35 S CB -0.718 62.513 63.200 0.053 0.000 0.838 35 S HN 0.328 nan 8.310 nan 0.000 0.462 36 T N 3.125 117.683 114.554 0.007 0.000 2.652 36 T HA 0.023 4.374 4.350 0.000 0.000 0.267 36 T C 1.758 176.417 174.700 -0.069 0.000 1.039 36 T CA 1.763 63.851 62.100 -0.020 0.000 1.153 36 T CB -0.602 68.252 68.868 -0.023 0.000 0.863 36 T HN 0.322 nan 8.240 nan 0.000 0.428 37 L N -0.790 120.325 121.223 -0.180 0.000 2.005 37 L HA -0.001 4.339 4.340 0.000 0.000 0.207 37 L C 2.221 178.859 176.870 -0.387 0.000 1.072 37 L CA 1.599 56.197 54.840 -0.405 0.000 0.744 37 L CB -0.428 41.141 42.059 -0.816 0.000 0.895 37 L HN 0.271 nan 8.230 nan 0.000 0.433 38 F N -1.491 118.486 119.950 0.045 0.000 2.582 38 F HA 0.029 4.556 4.527 0.000 0.000 0.290 38 F C 2.484 178.305 175.800 0.035 0.000 1.115 38 F CA 0.056 58.083 58.000 0.044 0.000 1.445 38 F CB 0.082 39.097 39.000 0.024 0.000 1.126 38 F HN -0.024 nan 8.300 nan 0.000 0.574 39 Q N 0.329 120.230 119.800 0.169 0.000 2.123 39 Q HA -0.093 4.247 4.340 0.000 0.000 0.193 39 Q C 2.041 178.075 176.000 0.057 0.000 0.981 39 Q CA 0.970 56.834 55.803 0.101 0.000 0.833 39 Q CB -0.296 28.489 28.738 0.078 0.000 0.914 39 Q HN 0.359 nan 8.270 nan 0.000 0.484 40 E N 1.086 121.307 120.200 0.036 0.000 2.031 40 E HA -0.177 4.173 4.350 0.000 0.000 0.193 40 E C 1.805 178.410 176.600 0.008 0.000 0.994 40 E CA 1.000 57.409 56.400 0.015 0.000 0.800 40 E CB -0.001 29.704 29.700 0.008 0.000 0.752 40 E HN 0.237 nan 8.360 nan 0.000 0.447 41 L N 0.444 121.679 121.223 0.020 0.000 2.509 41 L HA 0.062 4.402 4.340 0.000 0.000 0.222 41 L C 0.373 177.284 176.870 0.067 0.000 1.123 41 L CA -0.008 54.860 54.840 0.047 0.000 0.856 41 L CB -0.142 41.976 42.059 0.098 0.000 0.985 41 L HN 0.209 nan 8.230 nan 0.000 0.456 42 N N 0.345 119.091 118.700 0.078 0.000 2.740 42 N HA -0.150 4.590 4.740 0.000 0.000 0.248 42 N C -0.220 175.434 175.510 0.240 0.000 1.062 42 N CA 0.267 53.383 53.050 0.109 0.000 0.704 42 N CB -1.326 37.168 38.487 0.012 0.000 0.968 42 N HN 0.018 nan 8.380 nan 0.000 0.547 43 V N 1.920 122.014 119.914 0.299 0.000 2.540 43 V HA 0.068 4.189 4.120 0.000 0.000 0.297 43 V C -1.411 174.908 176.094 0.375 0.000 1.024 43 V CA -0.589 61.914 62.300 0.337 0.000 1.105 43 V CB 0.619 32.460 31.823 0.029 0.000 0.938 43 V HN 0.115 nan 8.190 nan 0.000 0.482 44 P HA 0.151 nan 4.420 nan 0.000 0.267 44 P C 0.645 178.101 177.300 0.260 0.000 1.209 44 P CA 0.064 63.304 63.100 0.233 0.000 0.763 44 P CB 0.503 32.300 31.700 0.162 0.000 0.816 45 K N 2.459 122.945 120.400 0.143 0.000 2.286 45 K HA -0.192 4.129 4.320 0.000 0.000 0.203 45 K C 1.979 178.577 176.600 -0.003 0.000 1.045 45 K CA 2.295 58.538 56.287 -0.073 0.000 0.935 45 K CB -1.576 30.777 32.500 -0.245 0.000 0.737 45 K HN 0.652 nan 8.250 nan 0.000 0.460 46 S N 0.179 115.904 115.700 0.042 0.000 2.428 46 S HA -0.063 4.407 4.470 0.000 0.000 0.230 46 S C 1.595 176.231 174.600 0.061 0.000 1.014 46 S CA 1.176 59.400 58.200 0.039 0.000 0.957 46 S CB 0.017 63.241 63.200 0.040 0.000 0.784 46 S HN 0.662 nan 8.310 nan 0.000 0.499 47 K N 1.491 121.949 120.400 0.097 0.000 2.493 47 K HA 0.533 4.853 4.320 0.000 0.000 0.207 47 K C -0.239 176.438 176.600 0.128 0.000 1.033 47 K CA 0.044 56.386 56.287 0.092 0.000 1.161 47 K CB 0.758 33.302 32.500 0.073 0.000 0.873 47 K HN 0.439 nan 8.250 nan 0.000 0.491 48 A N 1.175 124.086 122.820 0.152 0.000 2.422 48 A HA 0.549 4.869 4.320 0.000 0.000 0.302 48 A C -1.729 175.923 177.584 0.113 0.000 1.041 48 A CA -0.734 51.426 52.037 0.205 0.000 0.708 48 A CB 1.242 20.521 19.000 0.466 0.000 1.257 48 A HN 0.190 nan 8.150 nan 0.000 0.414 49 L N 3.164 124.455 121.223 0.114 0.000 2.294 49 L HA 0.647 4.987 4.340 0.000 0.000 0.283 49 L C -1.141 175.674 176.870 -0.092 0.000 1.015 49 L CA -0.264 54.602 54.840 0.043 0.000 0.831 49 L CB 1.368 43.508 42.059 0.135 0.000 1.217 49 L HN 0.400 nan 8.230 nan 0.000 0.420 50 V N 6.675 126.529 119.914 -0.100 0.000 2.347 50 V HA 0.393 4.513 4.120 0.000 0.000 0.280 50 V C 0.036 176.034 176.094 -0.159 0.000 1.021 50 V CA -0.544 61.667 62.300 -0.149 0.000 0.847 50 V CB 1.448 33.225 31.823 -0.075 0.000 0.990 50 V HN 0.543 nan 8.190 nan 0.000 0.444 51 L N 4.890 125.972 121.223 -0.235 0.000 2.264 51 L HA 0.468 4.809 4.340 0.000 0.000 0.287 51 L C 0.283 177.109 176.870 -0.074 0.000 1.039 51 L CA -0.490 54.273 54.840 -0.128 0.000 0.829 51 L CB 0.984 42.974 42.059 -0.115 0.000 1.211 51 L HN 0.545 nan 8.230 nan 0.000 0.427 52 E N 5.018 125.194 120.200 -0.040 0.000 1.865 52 E HA 0.087 4.437 4.350 0.000 0.000 0.269 52 E C 1.024 177.632 176.600 0.014 0.000 1.177 52 E CA -0.041 56.350 56.400 -0.016 0.000 0.932 52 E CB 0.909 30.594 29.700 -0.024 0.000 1.066 52 E HN 0.634 nan 8.360 nan 0.000 0.405 53 L N 1.694 122.935 121.223 0.031 0.000 2.131 53 L HA -0.205 4.135 4.340 0.000 0.000 0.210 53 L C 1.889 178.797 176.870 0.064 0.000 1.092 53 L CA 1.178 56.049 54.840 0.053 0.000 0.759 53 L CB -0.283 41.816 42.059 0.066 0.000 0.903 53 L HN 0.375 nan 8.230 nan 0.000 0.435 54 D N -0.230 120.217 120.400 0.079 0.000 2.269 54 D HA -0.210 4.430 4.640 0.000 0.000 0.208 54 D C 1.435 177.788 176.300 0.089 0.000 0.963 54 D CA 0.924 54.987 54.000 0.104 0.000 0.864 54 D CB -0.092 40.818 40.800 0.183 0.000 0.936 54 D HN 0.447 nan 8.370 nan 0.000 0.505 55 E N -0.702 119.535 120.200 0.062 0.000 2.472 55 E HA 0.162 4.513 4.350 0.000 0.000 0.196 55 E C 0.373 176.996 176.600 0.038 0.000 1.033 55 E CA -0.170 56.257 56.400 0.045 0.000 0.886 55 E CB 0.373 30.086 29.700 0.022 0.000 0.944 55 E HN 0.287 nan 8.360 nan 0.000 0.492 56 M N 0.819 120.445 119.600 0.042 0.000 2.144 56 M HA 0.079 4.559 4.480 0.000 0.000 0.356 56 M C 1.264 177.591 176.300 0.045 0.000 1.217 56 M CA -0.286 55.040 55.300 0.043 0.000 1.087 56 M CB 1.574 34.205 32.600 0.052 0.000 1.609 56 M HN -0.044 nan 8.290 nan 0.000 0.467 57 S N 1.500 117.223 115.700 0.038 0.000 2.420 57 S HA -0.166 4.304 4.470 0.000 0.000 0.237 57 S C 1.028 175.650 174.600 0.037 0.000 1.023 57 S CA 1.643 59.863 58.200 0.033 0.000 0.991 57 S CB -0.543 62.672 63.200 0.024 0.000 0.792 57 S HN 0.863 nan 8.310 nan 0.000 0.488 58 N N 1.006 119.735 118.700 0.048 0.000 2.214 58 N HA 0.227 4.967 4.740 0.000 0.000 0.214 58 N C 1.364 176.918 175.510 0.072 0.000 1.132 58 N CA 0.427 53.511 53.050 0.058 0.000 0.856 58 N CB -0.807 37.720 38.487 0.066 0.000 1.020 58 N HN 0.367 nan 8.380 nan 0.000 0.509 59 G N 0.698 109.538 108.800 0.067 0.000 2.505 59 G HA2 -0.332 3.629 3.960 0.000 0.000 0.220 59 G HA3 -0.332 3.629 3.960 0.000 0.000 0.220 59 G C 1.529 176.472 174.900 0.070 0.000 1.145 59 G CA 1.188 46.331 45.100 0.071 0.000 0.761 59 G HN 0.456 nan 8.290 nan 0.000 0.571 60 S N 0.162 115.897 115.700 0.059 0.000 2.356 60 S HA -0.102 4.368 4.470 0.000 0.000 0.223 60 S C 2.392 177.025 174.600 0.055 0.000 1.032 60 S CA 1.943 60.174 58.200 0.052 0.000 1.005 60 S CB -0.194 63.030 63.200 0.040 0.000 0.867 60 S HN 0.445 nan 8.310 nan 0.000 0.449 61 E N 1.094 121.329 120.200 0.057 0.000 2.047 61 E HA 0.005 4.355 4.350 0.000 0.000 0.191 61 E C 1.947 178.592 176.600 0.075 0.000 0.987 61 E CA 1.077 57.513 56.400 0.059 0.000 0.799 61 E CB -0.333 29.401 29.700 0.056 0.000 0.752 61 E HN 0.545 nan 8.360 nan 0.000 0.449 62 I N 0.691 121.318 120.570 0.095 0.000 2.163 62 I HA -0.367 3.803 4.170 0.000 0.000 0.243 62 I C 2.643 178.822 176.117 0.103 0.000 1.085 62 I CA 1.490 62.857 61.300 0.111 0.000 1.347 62 I CB -0.254 37.826 38.000 0.132 0.000 1.044 62 I HN 0.176 nan 8.210 nan 0.000 0.408 63 Q N 0.630 120.489 119.800 0.097 0.000 2.084 63 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 63 Q C 1.779 177.824 176.000 0.074 0.000 0.978 63 Q CA 1.849 57.709 55.803 0.095 0.000 0.844 63 Q CB 0.069 28.858 28.738 0.085 0.000 0.898 63 Q HN 0.448 nan 8.270 nan 0.000 0.426 64 D N -0.011 120.425 120.400 0.059 0.000 2.097 64 D HA -0.161 4.480 4.640 0.000 0.000 0.195 64 D C 1.712 178.035 176.300 0.038 0.000 0.989 64 D CA 1.388 55.415 54.000 0.044 0.000 0.827 64 D CB -0.291 40.531 40.800 0.037 0.000 0.966 64 D HN 0.395 nan 8.370 nan 0.000 0.456 65 A N 0.854 123.700 122.820 0.043 0.000 1.883 65 A HA -0.150 4.170 4.320 0.000 0.000 0.217 65 A C 2.447 180.041 177.584 0.017 0.000 1.186 65 A CA 1.006 53.060 52.037 0.028 0.000 0.624 65 A CB -0.897 18.124 19.000 0.034 0.000 0.822 65 A HN 0.211 nan 8.150 nan 0.000 0.444 66 L N -0.849 120.401 121.223 0.046 0.000 2.042 66 L HA -0.241 4.099 4.340 0.000 0.000 0.210 66 L C 2.717 179.611 176.870 0.040 0.000 1.076 66 L CA 1.928 56.806 54.840 0.064 0.000 0.749 66 L CB -0.444 41.708 42.059 0.154 0.000 0.893 66 L HN 0.579 nan 8.230 nan 0.000 0.432 67 E N -0.084 120.140 120.200 0.039 0.000 2.110 67 E HA -0.290 4.060 4.350 0.000 0.000 0.193 67 E C 2.013 178.612 176.600 -0.002 0.000 0.988 67 E CA 1.386 57.798 56.400 0.021 0.000 0.804 67 E CB 0.179 29.895 29.700 0.028 0.000 0.745 67 E HN 0.358 nan 8.360 nan 0.000 0.458 68 E N 0.662 120.861 120.200 -0.000 0.000 2.047 68 E HA -0.157 4.193 4.350 0.000 0.000 0.191 68 E C 1.908 178.494 176.600 -0.024 0.000 0.987 68 E CA 1.291 57.685 56.400 -0.010 0.000 0.799 68 E CB -0.213 29.484 29.700 -0.005 0.000 0.752 68 E HN 0.311 nan 8.360 nan 0.000 0.449 69 I N 0.318 120.869 120.570 -0.032 0.000 2.163 69 I HA -0.235 3.935 4.170 0.000 0.000 0.240 69 I C 2.402 178.483 176.117 -0.060 0.000 1.081 69 I CA 1.618 62.890 61.300 -0.046 0.000 1.353 69 I CB -0.310 37.647 38.000 -0.072 0.000 1.054 69 I HN 0.198 nan 8.210 nan 0.000 0.407 70 S N -0.064 115.578 115.700 -0.095 0.000 2.503 70 S HA 0.194 4.665 4.470 0.000 0.000 0.217 70 S C 1.772 176.220 174.600 -0.253 0.000 0.999 70 S CA 0.387 58.397 58.200 -0.318 0.000 0.914 70 S CB 0.376 63.273 63.200 -0.505 0.000 0.782 70 S HN 0.620 nan 8.310 nan 0.000 0.520 71 G N 0.839 109.577 108.800 -0.104 0.000 2.168 71 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 71 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 71 G C -0.154 174.735 174.900 -0.019 0.000 0.977 71 G CA 0.498 45.569 45.100 -0.048 0.000 0.659 71 G HN 0.831 nan 8.290 nan 0.000 0.533 72 Q N -0.395 119.394 119.800 -0.018 0.000 2.322 72 Q HA 0.683 5.023 4.340 0.000 0.000 0.265 72 Q C 1.071 177.101 176.000 0.051 0.000 0.985 72 Q CA 0.312 56.139 55.803 0.040 0.000 0.849 72 Q CB 1.280 30.085 28.738 0.112 0.000 1.274 72 Q HN 0.410 nan 8.270 nan 0.000 0.449 73 K N 1.753 122.181 120.400 0.046 0.000 2.284 73 K HA 0.066 4.387 4.320 0.000 0.000 0.198 73 K C 0.809 177.445 176.600 0.060 0.000 1.048 73 K CA 1.263 57.579 56.287 0.048 0.000 0.987 73 K CB -0.243 32.278 32.500 0.035 0.000 0.800 73 K HN 0.829 nan 8.250 nan 0.000 0.486 74 T N 0.111 114.701 114.554 0.059 0.000 2.913 74 T HA 0.419 4.769 4.350 0.000 0.000 0.297 74 T C 0.610 175.365 174.700 0.091 0.000 1.029 74 T CA -0.167 61.971 62.100 0.064 0.000 1.104 74 T CB 0.781 69.666 68.868 0.028 0.000 0.964 74 T HN 0.668 nan 8.240 nan 0.000 0.532 75 V N 0.536 120.512 119.914 0.103 0.000 2.775 75 V HA 0.553 4.673 4.120 0.000 0.000 0.299 75 V C -2.149 174.026 176.094 0.134 0.000 1.062 75 V CA -2.046 60.323 62.300 0.114 0.000 1.063 75 V CB 0.042 31.932 31.823 0.111 0.000 0.994 75 V HN 0.894 nan 8.190 nan 0.000 0.483 76 P HA 0.234 nan 4.420 nan 0.000 0.274 76 P C -1.033 176.327 177.300 0.100 0.000 1.237 76 P CA -0.287 62.871 63.100 0.096 0.000 0.793 76 P CB 0.715 32.462 31.700 0.080 0.000 0.977 77 N N 0.976 119.760 118.700 0.139 0.000 2.491 77 N HA 0.289 5.029 4.740 0.000 0.000 0.274 77 N C -1.618 174.067 175.510 0.292 0.000 1.023 77 N CA -0.476 52.710 53.050 0.227 0.000 0.902 77 N CB 1.022 39.705 38.487 0.327 0.000 1.267 77 N HN 0.004 nan 8.380 nan 0.000 0.503 78 V N 4.260 124.264 119.914 0.150 0.000 2.459 78 V HA 0.483 4.603 4.120 0.000 0.000 0.295 78 V C -0.920 175.227 176.094 0.088 0.000 1.029 78 V CA -0.545 61.844 62.300 0.148 0.000 0.874 78 V CB 0.942 32.758 31.823 -0.011 0.000 0.985 78 V HN 0.469 nan 8.190 nan 0.000 0.438 79 Y N 4.179 124.645 120.300 0.276 0.000 2.409 79 Y HA 0.680 5.230 4.550 0.000 0.000 0.343 79 Y C -0.011 175.953 175.900 0.107 0.000 0.973 79 Y CA -0.758 57.444 58.100 0.170 0.000 1.064 79 Y CB 2.063 40.605 38.460 0.137 0.000 1.207 79 Y HN 0.441 nan 8.280 nan 0.000 0.452 80 I N 3.762 124.427 120.570 0.157 0.000 2.439 80 I HA 0.234 4.404 4.170 0.000 0.000 0.283 80 I C -0.660 175.499 176.117 0.070 0.000 1.023 80 I CA -0.795 60.549 61.300 0.074 0.000 1.100 80 I CB 1.191 39.179 38.000 -0.019 0.000 1.238 80 I HN 0.697 nan 8.210 nan 0.000 0.445 81 N N 5.192 123.931 118.700 0.064 0.000 2.725 81 N HA -0.196 4.545 4.740 0.000 0.000 0.251 81 N C 1.028 176.577 175.510 0.066 0.000 1.031 81 N CA 1.273 54.346 53.050 0.040 0.000 0.720 81 N CB -0.865 37.624 38.487 0.003 0.000 0.930 81 N HN 1.175 nan 8.380 nan 0.000 0.543 82 G N -0.791 108.076 108.800 0.110 0.000 2.302 82 G HA2 -0.425 3.535 3.960 0.000 0.000 0.263 82 G HA3 -0.425 3.535 3.960 0.000 0.000 0.263 82 G C 0.203 175.272 174.900 0.281 0.000 0.995 82 G CA 1.149 46.336 45.100 0.143 0.000 0.622 82 G HN 0.707 nan 8.290 nan 0.000 0.538 83 K N 1.279 121.786 120.400 0.179 0.000 2.416 83 K HA 0.222 4.542 4.320 0.000 0.000 0.283 83 K C 0.348 176.961 176.600 0.022 0.000 1.037 83 K CA -0.558 55.790 56.287 0.102 0.000 0.995 83 K CB 0.024 32.536 32.500 0.020 0.000 0.938 83 K HN 0.401 nan 8.250 nan 0.000 0.475 84 H N 7.174 126.116 119.070 -0.214 0.000 2.944 84 H HA 0.030 4.586 4.556 0.000 0.000 0.278 84 H C 0.813 175.925 175.328 -0.360 0.000 1.083 84 H CA -0.476 55.173 56.048 -0.665 0.000 1.479 84 H CB 0.619 30.028 29.762 -0.589 0.000 1.486 84 H HN 0.619 nan 8.280 nan 0.000 0.493 85 I N 4.137 124.296 120.570 -0.686 0.000 2.235 85 I HA -0.013 4.158 4.170 0.000 0.000 0.241 85 I C 1.885 177.578 176.117 -0.707 0.000 1.085 85 I CA 1.651 62.654 61.300 -0.495 0.000 1.378 85 I CB -1.102 36.728 38.000 -0.282 0.000 1.076 85 I HN 0.932 nan 8.210 nan 0.000 0.415 86 G N -0.187 108.028 108.800 -0.974 0.000 2.659 86 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 86 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 86 G C 0.204 174.972 174.900 -0.220 0.000 1.191 86 G CA -0.272 44.426 45.100 -0.670 0.000 1.141 86 G HN 0.672 nan 8.290 nan 0.000 0.581 87 G N -0.761 107.954 108.800 -0.141 0.000 2.642 87 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 87 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 87 G C 0.946 175.798 174.900 -0.080 0.000 1.345 87 G CA 0.869 45.923 45.100 -0.078 0.000 1.043 87 G HN 0.849 nan 8.290 nan 0.000 0.528 88 N N -0.593 118.078 118.700 -0.047 0.000 2.104 88 N HA -0.198 4.543 4.740 0.000 0.000 0.190 88 N C 2.344 177.827 175.510 -0.046 0.000 1.024 88 N CA 2.030 55.074 53.050 -0.011 0.000 0.853 88 N CB -0.085 38.462 38.487 0.101 0.000 1.008 88 N HN 0.426 nan 8.380 nan 0.000 0.424 89 S N 0.303 115.944 115.700 -0.099 0.000 2.382 89 S HA -0.102 4.368 4.470 0.000 0.000 0.228 89 S C 1.407 175.959 174.600 -0.080 0.000 1.027 89 S CA 1.076 59.223 58.200 -0.089 0.000 0.991 89 S CB -0.266 62.858 63.200 -0.126 0.000 0.823 89 S HN 0.297 nan 8.310 nan 0.000 0.469 90 D N 1.499 121.839 120.400 -0.099 0.000 2.117 90 D HA -0.014 4.626 4.640 0.000 0.000 0.198 90 D C 1.939 178.179 176.300 -0.101 0.000 0.982 90 D CA 0.856 54.790 54.000 -0.108 0.000 0.828 90 D CB -0.407 40.301 40.800 -0.154 0.000 0.967 90 D HN 0.334 nan 8.370 nan 0.000 0.464 91 L N 1.680 122.845 121.223 -0.096 0.000 2.042 91 L HA -0.166 4.175 4.340 0.000 0.000 0.210 91 L C 2.084 178.922 176.870 -0.054 0.000 1.076 91 L CA 1.699 56.492 54.840 -0.079 0.000 0.749 91 L CB -0.362 41.656 42.059 -0.069 0.000 0.893 91 L HN -0.132 nan 8.230 nan 0.000 0.432 92 E N -0.805 119.370 120.200 -0.042 0.000 2.077 92 E HA -0.192 4.158 4.350 0.000 0.000 0.193 92 E C 2.069 178.651 176.600 -0.029 0.000 0.989 92 E CA 1.836 58.220 56.400 -0.027 0.000 0.800 92 E CB -0.569 29.122 29.700 -0.015 0.000 0.746 92 E HN 0.548 nan 8.360 nan 0.000 0.452 93 T N 2.191 116.721 114.554 -0.039 0.000 2.665 93 T HA -0.143 4.207 4.350 0.000 0.000 0.268 93 T C 2.141 176.820 174.700 -0.034 0.000 1.035 93 T CA 1.071 63.149 62.100 -0.036 0.000 1.151 93 T CB -0.278 68.564 68.868 -0.044 0.000 0.862 93 T HN 0.103 nan 8.240 nan 0.000 0.438 94 L N 0.390 121.588 121.223 -0.043 0.000 2.093 94 L HA -0.035 4.306 4.340 0.000 0.000 0.208 94 L C 2.722 179.577 176.870 -0.026 0.000 1.085 94 L CA 1.184 56.001 54.840 -0.039 0.000 0.755 94 L CB -0.469 41.558 42.059 -0.053 0.000 0.904 94 L HN 0.202 nan 8.230 nan 0.000 0.435 95 K N 0.835 121.220 120.400 -0.024 0.000 2.002 95 K HA -0.208 4.112 4.320 0.000 0.000 0.209 95 K C 2.149 178.744 176.600 -0.009 0.000 1.048 95 K CA 1.563 57.843 56.287 -0.013 0.000 0.930 95 K CB 0.076 32.568 32.500 -0.013 0.000 0.714 95 K HN 0.165 nan 8.250 nan 0.000 0.438 96 K N 0.514 120.907 120.400 -0.012 0.000 2.097 96 K HA -0.131 4.190 4.320 0.000 0.000 0.206 96 K C 1.483 178.078 176.600 -0.008 0.000 1.049 96 K CA 1.653 57.934 56.287 -0.009 0.000 0.933 96 K CB -0.139 32.355 32.500 -0.010 0.000 0.717 96 K HN 0.325 nan 8.250 nan 0.000 0.442 97 N N -0.852 117.841 118.700 -0.011 0.000 2.336 97 N HA 0.036 4.777 4.740 0.000 0.000 0.189 97 N C 0.944 176.450 175.510 -0.007 0.000 1.113 97 N CA 0.823 53.867 53.050 -0.010 0.000 0.858 97 N CB 0.787 39.266 38.487 -0.013 0.000 0.970 97 N HN 0.210 nan 8.380 nan 0.000 0.471 98 G N -0.954 107.843 108.800 -0.005 0.000 2.217 98 G HA2 -0.404 3.556 3.960 0.000 0.000 0.246 98 G HA3 -0.404 3.556 3.960 0.000 0.000 0.246 98 G C 1.264 176.164 174.900 0.001 0.000 0.990 98 G CA 0.764 45.864 45.100 0.001 0.000 0.627 98 G HN 0.776 nan 8.290 nan 0.000 0.522 99 K N -0.149 120.247 120.400 -0.007 0.000 2.147 99 K HA 0.410 4.730 4.320 0.000 0.000 0.205 99 K C 2.490 179.083 176.600 -0.011 0.000 1.049 99 K CA 2.123 58.404 56.287 -0.010 0.000 0.936 99 K CB -0.457 32.032 32.500 -0.019 0.000 0.722 99 K HN 1.056 nan 8.250 nan 0.000 0.446 100 L N 0.472 121.688 121.223 -0.012 0.000 2.017 100 L HA 0.050 4.391 4.340 0.000 0.000 0.208 100 L C 2.779 179.656 176.870 0.012 0.000 1.073 100 L CA 2.214 57.046 54.840 -0.013 0.000 0.745 100 L CB -0.846 41.203 42.059 -0.016 0.000 0.894 100 L HN 0.403 nan 8.230 nan 0.000 0.432 101 A N -0.427 122.416 122.820 0.038 0.000 1.892 101 A HA -0.275 4.046 4.320 0.000 0.000 0.218 101 A C 2.362 179.985 177.584 0.064 0.000 1.188 101 A CA 2.698 54.783 52.037 0.079 0.000 0.631 101 A CB -1.325 17.713 19.000 0.062 0.000 0.822 101 A HN 0.566 nan 8.150 nan 0.000 0.447 102 E N -0.100 120.118 120.200 0.030 0.000 2.038 102 E HA -0.176 4.174 4.350 0.000 0.000 0.195 102 E C 1.874 178.473 176.600 -0.001 0.000 1.000 102 E CA 1.540 57.950 56.400 0.017 0.000 0.803 102 E CB -0.874 28.830 29.700 0.007 0.000 0.750 102 E HN 0.695 nan 8.360 nan 0.000 0.448 103 I N -0.004 120.556 120.570 -0.017 0.000 2.286 103 I HA -0.178 3.992 4.170 0.000 0.000 0.248 103 I C 2.520 178.587 176.117 -0.083 0.000 1.115 103 I CA 1.079 62.354 61.300 -0.042 0.000 1.392 103 I CB 0.021 37.993 38.000 -0.047 0.000 1.065 103 I HN 0.216 nan 8.210 nan 0.000 0.418 104 L N -0.039 121.124 121.223 -0.101 0.000 2.554 104 L HA -0.068 4.273 4.340 0.000 0.000 0.226 104 L C 2.243 178.947 176.870 -0.277 0.000 1.137 104 L CA 0.356 55.028 54.840 -0.280 0.000 0.863 104 L CB -0.334 41.545 42.059 -0.300 0.000 0.985 104 L HN 0.146 nan 8.230 nan 0.000 0.451 105 K N 0.857 121.231 120.400 -0.044 0.000 2.000 105 K HA -0.200 4.120 4.320 0.000 0.000 0.218 105 K C -0.461 176.134 176.600 -0.009 0.000 1.053 105 K CA 2.168 58.480 56.287 0.042 0.000 0.946 105 K CB -0.937 31.592 32.500 0.047 0.000 0.723 105 K HN 0.228 nan 8.250 nan 0.000 0.446 106 P HA -0.114 nan 4.420 nan 0.000 0.220 106 P C 1.232 178.486 177.300 -0.077 0.000 1.148 106 P CA 1.151 64.228 63.100 -0.039 0.000 0.803 106 P CB 0.011 31.689 31.700 -0.037 0.000 0.782 107 V N -1.306 118.485 119.914 -0.205 0.000 2.490 107 V HA -0.161 3.959 4.120 0.000 0.000 0.250 107 V C 1.552 177.516 176.094 -0.216 0.000 1.061 107 V CA 1.437 63.559 62.300 -0.297 0.000 1.064 107 V CB -1.132 30.368 31.823 -0.539 0.000 0.670 107 V HN -0.106 nan 8.190 nan 0.000 0.461 108 F N 0.000 119.958 119.950 0.013 0.000 2.286 108 F HA 0.000 4.527 4.527 0.000 0.000 0.279 108 F CA 0.000 58.008 58.000 0.013 0.000 1.383 108 F CB 0.000 39.004 39.000 0.007 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574