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 1chh_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAYGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.744 174.700 0.073 0.000 1.109 -5 T CA 0.000 62.144 62.100 0.074 0.000 1.349 -5 T CB 0.000 68.892 68.868 0.040 0.000 0.612 -4 E N 2.958 123.226 120.200 0.114 0.000 2.933 -4 E HA 0.253 4.620 4.350 0.029 0.000 0.175 -4 E C -1.151 175.551 176.600 0.171 0.000 0.932 -4 E CA -0.324 56.139 56.400 0.106 0.000 1.340 -4 E CB 0.975 30.734 29.700 0.097 0.000 1.025 -4 E HN 0.482 nan 8.360 nan 0.000 0.461 -3 F N 1.327 121.288 119.950 0.018 0.000 2.574 -3 F HA 0.565 5.107 4.527 0.025 0.000 0.313 -3 F C -1.644 174.157 175.800 0.002 0.000 1.130 -3 F CA -0.478 57.531 58.000 0.014 0.000 0.936 -3 F CB 1.339 40.349 39.000 0.017 0.000 1.219 -3 F HN -0.342 nan 8.300 nan 0.000 0.445 -2 K N 4.332 124.136 120.400 -0.992 0.000 2.464 -2 K HA 0.780 5.118 4.320 0.029 0.000 0.253 -2 K C -0.628 175.366 176.600 -1.010 0.000 0.933 -2 K CA -0.962 54.848 56.287 -0.794 0.000 0.801 -2 K CB 2.225 34.516 32.500 -0.348 0.000 1.271 -2 K HN 0.825 nan 8.250 nan 0.000 0.430 2 S N -0.198 115.518 115.700 0.028 0.000 2.523 2 S HA 0.537 5.024 4.470 0.029 0.000 0.275 2 S C 1.412 176.058 174.600 0.077 0.000 1.281 2 S CA 0.753 58.977 58.200 0.039 0.000 1.050 2 S CB 1.127 64.345 63.200 0.030 0.000 0.937 2 S HN 1.647 nan 8.310 nan 0.000 0.492 3 A N 5.262 128.133 122.820 0.085 0.000 1.975 3 A HA 0.129 4.467 4.320 0.029 0.000 0.215 3 A C 2.083 179.769 177.584 0.170 0.000 1.170 3 A CA 0.729 52.858 52.037 0.154 0.000 0.656 3 A CB -0.375 18.695 19.000 0.117 0.000 0.821 3 A HN 0.886 nan 8.150 nan 0.000 0.449 4 K N -0.109 120.347 120.400 0.093 0.000 2.032 4 K HA -0.186 4.152 4.320 0.029 0.000 0.209 4 K C 2.164 178.778 176.600 0.024 0.000 1.048 4 K CA 1.922 58.244 56.287 0.058 0.000 0.927 4 K CB -0.116 32.405 32.500 0.036 0.000 0.712 4 K HN 0.433 nan 8.250 nan 0.000 0.441 5 K N -0.082 120.336 120.400 0.030 0.000 2.155 5 K HA -0.077 4.261 4.320 0.029 0.000 0.203 5 K C 1.986 178.587 176.600 0.001 0.000 1.052 5 K CA 1.364 57.659 56.287 0.013 0.000 0.948 5 K CB -0.151 32.363 32.500 0.024 0.000 0.728 5 K HN 0.223 nan 8.250 nan 0.000 0.448 6 G N 0.246 109.070 108.800 0.040 0.000 2.418 6 G HA2 -0.244 3.734 3.960 0.029 0.000 0.217 6 G HA3 -0.244 3.734 3.960 0.029 0.000 0.217 6 G C 1.566 176.324 174.900 -0.237 0.000 1.158 6 G CA 0.773 45.916 45.100 0.071 0.000 0.771 6 G HN 0.410 nan 8.290 nan 0.000 0.545 7 A N 0.687 123.222 122.820 -0.474 0.000 1.930 7 A HA -0.003 4.334 4.320 0.029 0.000 0.217 7 A C 2.614 179.934 177.584 -0.440 0.000 1.175 7 A CA 2.619 54.041 52.037 -1.026 0.000 0.627 7 A CB -0.833 17.892 19.000 -0.458 0.000 0.815 7 A HN 0.525 nan 8.150 nan 0.000 0.443 8 T N -2.795 111.637 114.554 -0.203 0.000 3.035 8 T HA 0.124 4.491 4.350 0.029 0.000 0.259 8 T C 1.756 176.410 174.700 -0.077 0.000 1.078 8 T CA 0.983 63.023 62.100 -0.100 0.000 1.132 8 T CB -0.310 68.525 68.868 -0.054 0.000 0.900 8 T HN 0.167 nan 8.240 nan 0.000 0.480 9 L N -0.392 120.790 121.223 -0.069 0.000 2.093 9 L HA 0.194 4.551 4.340 0.029 0.000 0.208 9 L C 2.283 179.116 176.870 -0.061 0.000 1.085 9 L CA 1.171 55.988 54.840 -0.039 0.000 0.755 9 L CB -0.502 41.558 42.059 0.002 0.000 0.904 9 L HN 0.233 nan 8.230 nan 0.000 0.435 10 F N 0.487 120.302 119.950 -0.226 0.000 2.113 10 F HA -0.240 4.304 4.527 0.028 0.000 0.297 10 F C 2.404 178.107 175.800 -0.162 0.000 1.103 10 F CA 1.650 59.522 58.000 -0.214 0.000 1.248 10 F CB -0.048 38.783 39.000 -0.280 0.000 0.999 10 F HN -0.137 nan 8.300 nan 0.000 0.475 11 K N -0.463 119.943 120.400 0.009 0.000 2.002 11 K HA -0.175 4.163 4.320 0.029 0.000 0.209 11 K C 2.022 178.550 176.600 -0.120 0.000 1.048 11 K CA 2.229 58.499 56.287 -0.028 0.000 0.930 11 K CB -0.764 31.740 32.500 0.006 0.000 0.714 11 K HN 0.436 nan 8.250 nan 0.000 0.438 12 T N -0.638 113.853 114.554 -0.105 0.000 2.995 12 T HA -0.009 4.358 4.350 0.029 0.000 0.269 12 T C 1.559 176.174 174.700 -0.142 0.000 1.091 12 T CA 0.614 62.654 62.100 -0.100 0.000 1.128 12 T CB 0.076 68.911 68.868 -0.055 0.000 0.891 12 T HN 0.081 nan 8.240 nan 0.000 0.492 13 R N -0.751 119.611 120.500 -0.230 0.000 2.469 13 R HA 0.420 4.777 4.340 0.029 0.000 0.250 13 R C 1.291 177.274 176.300 -0.528 0.000 0.909 13 R CA 0.219 56.131 56.100 -0.313 0.000 1.050 13 R CB -0.393 29.720 30.300 -0.312 0.000 1.256 13 R HN 0.458 nan 8.270 nan 0.000 0.550 14 C N -0.069 118.834 119.300 -0.661 0.000 3.480 14 C HA 0.239 4.716 4.460 0.029 0.000 0.480 14 C C 2.143 176.653 174.990 -0.800 0.000 1.410 14 C CA -0.434 58.081 59.018 -0.838 0.000 2.172 14 C CB -0.450 26.489 27.740 -1.336 0.000 3.162 14 C HN 0.236 nan 8.230 nan 0.000 0.635 15 L N 2.114 122.869 121.223 -0.779 0.000 2.127 15 L HA -0.174 4.184 4.340 0.029 0.000 0.211 15 L C 2.660 179.434 176.870 -0.161 0.000 1.089 15 L CA 1.962 56.596 54.840 -0.344 0.000 0.757 15 L CB -0.747 41.239 42.059 -0.121 0.000 0.899 15 L HN 0.490 nan 8.230 nan 0.000 0.434 16 Q N -1.393 118.300 119.800 -0.180 0.000 2.152 16 Q HA -0.243 4.114 4.340 0.029 0.000 0.206 16 Q C 1.563 177.499 176.000 -0.108 0.000 0.985 16 Q CA 2.294 58.029 55.803 -0.113 0.000 0.863 16 Q CB -0.116 28.560 28.738 -0.103 0.000 0.904 16 Q HN 0.660 nan 8.270 nan 0.000 0.422 17 C N -0.123 119.082 119.300 -0.157 0.000 3.392 17 C HA 0.409 4.886 4.460 0.029 0.000 0.301 17 C C 0.014 174.820 174.990 -0.307 0.000 1.354 17 C CA -0.680 58.200 59.018 -0.230 0.000 1.732 17 C CB -0.332 27.215 27.740 -0.321 0.000 2.269 17 C HN 0.433 nan 8.230 nan 0.000 0.673 18 H N 0.223 119.269 119.070 -0.040 0.000 2.961 18 H HA 0.455 5.029 4.556 0.029 0.000 0.371 18 H C -0.511 174.960 175.328 0.237 0.000 1.190 18 H CA 0.169 56.265 56.048 0.081 0.000 1.138 18 H CB 2.002 31.831 29.762 0.112 0.000 1.816 18 H HN 0.208 nan 8.280 nan 0.000 0.551 19 T N -1.711 113.068 114.554 0.375 0.000 2.942 19 T HA 0.446 4.813 4.350 0.029 0.000 0.289 19 T C 0.988 175.827 174.700 0.231 0.000 1.044 19 T CA -0.438 61.835 62.100 0.289 0.000 1.023 19 T CB 1.541 70.501 68.868 0.154 0.000 1.123 19 T HN 0.399 nan 8.240 nan 0.000 0.512 20 V N -2.689 117.290 119.914 0.110 0.000 3.539 20 V HA 0.309 4.446 4.120 0.029 0.000 0.262 20 V C 0.479 176.661 176.094 0.148 0.000 1.381 20 V CA -0.224 62.089 62.300 0.021 0.000 1.060 20 V CB -0.316 31.375 31.823 -0.221 0.000 0.842 20 V HN 0.911 nan 8.190 nan 0.000 0.445 21 E N 2.532 122.780 120.200 0.080 0.000 2.373 21 E HA 0.144 4.511 4.350 0.029 0.000 0.267 21 E C -0.014 176.442 176.600 -0.240 0.000 1.032 21 E CA -0.588 55.802 56.400 -0.016 0.000 0.889 21 E CB 0.934 30.612 29.700 -0.036 0.000 0.984 21 E HN 0.639 nan 8.360 nan 0.000 0.425 22 K N 1.431 121.341 120.400 -0.817 0.000 2.419 22 K HA 0.211 4.549 4.320 0.029 0.000 0.282 22 K C 0.813 177.222 176.600 -0.318 0.000 1.056 22 K CA 0.868 56.647 56.287 -0.846 0.000 1.035 22 K CB -0.473 31.436 32.500 -0.984 0.000 0.921 22 K HN 0.763 nan 8.250 nan 0.000 0.472 23 G N 2.361 111.052 108.800 -0.182 0.000 2.157 23 G HA2 -0.205 3.772 3.960 0.029 0.000 0.239 23 G HA3 -0.205 3.772 3.960 0.029 0.000 0.239 23 G C 0.331 175.175 174.900 -0.094 0.000 0.982 23 G CA -0.284 44.747 45.100 -0.116 0.000 0.650 23 G HN 1.008 nan 8.290 nan 0.000 0.527 24 G N 0.416 109.164 108.800 -0.087 0.000 2.420 24 G HA2 0.691 4.669 3.960 0.029 0.000 0.284 24 G HA3 0.691 4.669 3.960 0.029 0.000 0.284 24 G C -1.953 172.904 174.900 -0.071 0.000 1.177 24 G CA -0.638 44.437 45.100 -0.043 0.000 0.841 24 G HN 0.263 nan 8.290 nan 0.000 0.527 25 P HA 0.256 nan 4.420 nan 0.000 0.281 25 P C -0.634 176.654 177.300 -0.021 0.000 1.264 25 P CA -0.734 62.301 63.100 -0.107 0.000 0.824 25 P CB 1.008 32.682 31.700 -0.043 0.000 1.092 26 H N 0.862 119.965 119.070 0.055 0.000 2.732 26 H HA 0.250 4.824 4.556 0.030 0.000 0.351 26 H C 0.867 176.232 175.328 0.061 0.000 1.090 26 H CA 0.412 56.500 56.048 0.067 0.000 1.431 26 H CB 0.706 30.571 29.762 0.172 0.000 1.447 26 H HN 0.389 nan 8.280 nan 0.000 0.582 27 K N 1.111 121.609 120.400 0.164 0.000 2.673 27 K HA 0.226 4.564 4.320 0.029 0.000 0.299 27 K C 1.579 178.227 176.600 0.080 0.000 0.969 27 K CA -0.584 55.752 56.287 0.082 0.000 1.151 27 K CB 0.112 32.630 32.500 0.030 0.000 3.456 27 K HN 0.087 nan 8.250 nan 0.000 1.144 28 V N 1.576 121.487 119.914 -0.005 0.000 2.343 28 V HA -0.109 4.028 4.120 0.029 0.000 0.247 28 V C 1.208 177.323 176.094 0.035 0.000 1.051 28 V CA 1.915 64.217 62.300 0.005 0.000 1.036 28 V CB -0.528 31.265 31.823 -0.049 0.000 0.654 28 V HN 0.670 nan 8.190 nan 0.000 0.451 29 G N -0.188 108.465 108.800 -0.244 0.000 2.471 29 G HA2 0.588 4.566 3.960 0.029 0.000 0.332 29 G HA3 0.588 4.566 3.960 0.029 0.000 0.332 29 G C -2.888 171.699 174.900 -0.521 0.000 1.176 29 G CA -1.314 43.457 45.100 -0.549 0.000 0.949 29 G HN 0.139 nan 8.290 nan 0.000 0.488 30 P HA 0.018 nan 4.420 nan 0.000 0.272 30 P C -0.328 177.057 177.300 0.142 0.000 1.240 30 P CA -0.553 62.183 63.100 -0.607 0.000 0.791 30 P CB 0.834 31.948 31.700 -0.977 0.000 0.978 31 N N 1.563 120.535 118.700 0.454 0.000 2.513 31 N HA 0.029 4.786 4.740 0.029 0.000 0.268 31 N C 0.492 176.114 175.510 0.187 0.000 1.180 31 N CA -0.076 53.144 53.050 0.283 0.000 0.948 31 N CB 0.304 38.899 38.487 0.179 0.000 1.083 31 N HN 0.318 nan 8.380 nan 0.000 0.455 32 L N 2.129 123.421 121.223 0.116 0.000 2.611 32 L HA 0.103 4.461 4.340 0.029 0.000 0.229 32 L C 0.573 177.442 176.870 -0.002 0.000 1.137 32 L CA -0.324 54.509 54.840 -0.012 0.000 0.901 32 L CB -0.726 41.249 42.059 -0.140 0.000 1.098 32 L HN 0.600 nan 8.230 nan 0.000 0.456 33 H N 0.674 119.735 119.070 -0.016 0.000 3.001 33 H HA 0.159 4.733 4.556 0.030 0.000 0.334 33 H C 1.325 176.652 175.328 -0.002 0.000 1.034 33 H CA 1.052 57.089 56.048 -0.019 0.000 1.420 33 H CB 0.643 30.400 29.762 -0.008 0.000 1.405 33 H HN 0.276 nan 8.280 nan 0.000 0.593 34 G N 4.105 112.807 108.800 -0.163 0.000 2.187 34 G HA2 -0.367 3.611 3.960 0.029 0.000 0.261 34 G HA3 -0.367 3.611 3.960 0.029 0.000 0.261 34 G C 1.261 176.143 174.900 -0.030 0.000 1.000 34 G CA 0.676 45.732 45.100 -0.073 0.000 0.718 34 G HN 0.694 nan 8.290 nan 0.000 0.519 35 I N -0.486 120.018 120.570 -0.109 0.000 2.264 35 I HA 0.125 4.312 4.170 0.029 0.000 0.248 35 I C 1.266 177.276 176.117 -0.179 0.000 1.111 35 I CA 0.686 61.871 61.300 -0.191 0.000 1.382 35 I CB -0.132 37.579 38.000 -0.481 0.000 1.060 35 I HN 0.188 nan 8.210 nan 0.000 0.418 36 F N 1.352 121.274 119.950 -0.046 0.000 2.543 36 F HA 0.370 4.912 4.527 0.025 0.000 0.375 36 F C 1.602 177.394 175.800 -0.014 0.000 1.075 36 F CA 0.736 58.722 58.000 -0.023 0.000 1.225 36 F CB 0.200 39.148 39.000 -0.086 0.000 1.099 36 F HN 0.219 nan 8.300 nan 0.000 0.561 37 G N 2.474 111.370 108.800 0.159 0.000 2.225 37 G HA2 -0.318 3.660 3.960 0.029 0.000 0.254 37 G HA3 -0.318 3.660 3.960 0.029 0.000 0.254 37 G C 0.575 175.445 174.900 -0.050 0.000 0.988 37 G CA 0.014 45.134 45.100 0.034 0.000 0.625 37 G HN 0.661 nan 8.290 nan 0.000 0.527 38 R N 0.464 120.962 120.500 -0.003 0.000 2.500 38 R HA 0.587 4.944 4.340 0.029 0.000 0.275 38 R C 0.449 176.691 176.300 -0.096 0.000 1.051 38 R CA -0.511 55.591 56.100 0.003 0.000 1.088 38 R CB 0.324 30.674 30.300 0.083 0.000 1.063 38 R HN 0.483 nan 8.270 nan 0.000 0.511 39 H N -0.469 118.551 119.070 -0.083 0.000 2.509 39 H HA 0.155 4.727 4.556 0.027 0.000 0.359 39 H C 0.024 175.205 175.328 -0.245 0.000 1.253 39 H CA 0.166 56.074 56.048 -0.234 0.000 1.373 39 H CB 1.062 30.705 29.762 -0.198 0.000 1.555 39 H HN 0.655 nan 8.280 nan 0.000 0.586 40 S N -0.031 115.503 115.700 -0.277 0.000 2.580 40 S HA 0.355 4.842 4.470 0.029 0.000 0.274 40 S C 1.066 175.468 174.600 -0.329 0.000 1.329 40 S CA -0.255 57.829 58.200 -0.193 0.000 1.036 40 S CB 0.709 63.736 63.200 -0.289 0.000 0.919 40 S HN 1.172 nan 8.310 nan 0.000 0.515 41 G N 1.496 109.877 108.800 -0.698 0.000 2.225 41 G HA2 -0.195 3.782 3.960 0.029 0.000 0.264 41 G HA3 -0.195 3.782 3.960 0.029 0.000 0.264 41 G C 0.279 174.704 174.900 -0.791 0.000 1.060 41 G CA 0.289 44.348 45.100 -1.736 0.000 0.833 41 G HN 0.713 nan 8.290 nan 0.000 0.498 42 Q N -1.276 118.381 119.800 -0.237 0.000 2.164 42 Q HA 0.432 4.790 4.340 0.029 0.000 0.226 42 Q C 1.288 177.425 176.000 0.228 0.000 0.813 42 Q CA 0.472 56.307 55.803 0.054 0.000 0.978 42 Q CB 1.197 29.954 28.738 0.030 0.000 1.149 42 Q HN 0.975 nan 8.270 nan 0.000 0.489 43 A N 2.542 125.596 122.820 0.390 0.000 2.488 43 A HA 0.130 4.467 4.320 0.029 0.000 0.249 43 A C 0.323 178.110 177.584 0.339 0.000 1.083 43 A CA -0.072 52.164 52.037 0.332 0.000 0.768 43 A CB -0.037 19.124 19.000 0.269 0.000 1.017 43 A HN 0.292 nan 8.150 nan 0.000 0.496 44 E N 1.875 122.249 120.200 0.289 0.000 2.343 44 E HA 0.486 4.853 4.350 0.029 0.000 0.269 44 E C 0.753 177.543 176.600 0.318 0.000 1.047 44 E CA -0.188 56.362 56.400 0.250 0.000 0.874 44 E CB 0.635 30.436 29.700 0.168 0.000 1.033 44 E HN 1.664 nan 8.360 nan 0.000 0.409 45 G N 1.791 110.728 108.800 0.228 0.000 2.141 45 G HA2 -0.319 3.659 3.960 0.029 0.000 0.242 45 G HA3 -0.319 3.659 3.960 0.029 0.000 0.242 45 G C -0.692 174.341 174.900 0.222 0.000 0.982 45 G CA 0.478 45.708 45.100 0.216 0.000 0.662 45 G HN 0.604 nan 8.290 nan 0.000 0.527 46 Y N 0.824 121.088 120.300 -0.060 0.000 2.393 46 Y HA 0.649 5.216 4.550 0.029 0.000 0.341 46 Y C 0.305 176.041 175.900 -0.274 0.000 0.988 46 Y CA -0.546 57.340 58.100 -0.357 0.000 1.078 46 Y CB 2.195 40.100 38.460 -0.926 0.000 1.203 46 Y HN 0.180 nan 8.280 nan 0.000 0.453 47 S N 6.443 121.635 115.700 -0.846 0.000 2.955 47 S HA 0.326 4.813 4.470 0.029 0.000 0.294 47 S C -0.960 173.370 174.600 -0.451 0.000 1.198 47 S CA -0.316 57.581 58.200 -0.505 0.000 1.008 47 S CB -0.896 62.074 63.200 -0.383 0.000 1.279 47 S HN 0.576 nan 8.310 nan 0.000 0.508 48 Y N 2.159 122.475 120.300 0.028 0.000 2.281 48 Y HA 0.278 4.846 4.550 0.031 0.000 0.337 48 Y C 1.745 177.690 175.900 0.075 0.000 1.304 48 Y CA -0.356 57.852 58.100 0.180 0.000 1.465 48 Y CB 0.419 38.998 38.460 0.198 0.000 1.350 48 Y HN 0.519 nan 8.280 nan 0.000 0.575 49 T N -2.638 112.089 114.554 0.288 0.000 2.849 49 T HA 0.093 4.461 4.350 0.029 0.000 0.284 49 T C 0.490 175.272 174.700 0.136 0.000 1.004 49 T CA -0.706 61.493 62.100 0.165 0.000 1.021 49 T CB 0.772 69.733 68.868 0.154 0.000 1.013 49 T HN 0.516 nan 8.240 nan 0.000 0.527 50 D N 0.730 121.179 120.400 0.083 0.000 2.178 50 D HA -0.010 4.647 4.640 0.029 0.000 0.201 50 D C 2.301 178.626 176.300 0.041 0.000 0.980 50 D CA 1.470 55.501 54.000 0.051 0.000 0.842 50 D CB -0.684 40.135 40.800 0.032 0.000 0.948 50 D HN 0.730 nan 8.370 nan 0.000 0.472 51 A N 1.017 123.872 122.820 0.059 0.000 1.877 51 A HA -0.225 4.112 4.320 0.029 0.000 0.216 51 A C 2.056 179.667 177.584 0.045 0.000 1.186 51 A CA 1.575 53.643 52.037 0.052 0.000 0.620 51 A CB -0.638 18.408 19.000 0.076 0.000 0.822 51 A HN 0.210 nan 8.150 nan 0.000 0.443 52 N N 0.419 119.170 118.700 0.084 0.000 2.039 52 N HA -0.143 4.614 4.740 0.029 0.000 0.193 52 N C 1.824 177.292 175.510 -0.069 0.000 1.044 52 N CA 1.907 54.991 53.050 0.057 0.000 0.847 52 N CB -0.306 38.285 38.487 0.174 0.000 1.030 52 N HN 0.496 nan 8.380 nan 0.000 0.422 53 I N 0.788 121.307 120.570 -0.085 0.000 2.185 53 I HA -0.292 3.895 4.170 0.029 0.000 0.246 53 I C 2.324 178.372 176.117 -0.115 0.000 1.088 53 I CA 1.397 62.616 61.300 -0.135 0.000 1.347 53 I CB -0.325 37.638 38.000 -0.062 0.000 1.041 53 I HN 0.158 nan 8.210 nan 0.000 0.415 54 K N 0.900 121.254 120.400 -0.077 0.000 2.062 54 K HA -0.093 4.244 4.320 0.029 0.000 0.205 54 K C 2.117 178.660 176.600 -0.094 0.000 1.051 54 K CA 0.944 57.188 56.287 -0.072 0.000 0.941 54 K CB -0.171 32.304 32.500 -0.042 0.000 0.719 54 K HN -0.059 nan 8.250 nan 0.000 0.440 55 K N 1.079 121.420 120.400 -0.098 0.000 2.113 55 K HA -0.200 4.138 4.320 0.029 0.000 0.208 55 K C -0.016 176.483 176.600 -0.168 0.000 1.047 55 K CA 0.880 57.086 56.287 -0.135 0.000 0.928 55 K CB -0.499 31.918 32.500 -0.137 0.000 0.716 55 K HN 0.434 nan 8.250 nan 0.000 0.446 56 N N 0.621 119.215 118.700 -0.177 0.000 2.667 56 N HA -0.185 4.573 4.740 0.029 0.000 0.263 56 N C -1.168 174.231 175.510 -0.185 0.000 1.038 56 N CA 0.140 53.085 53.050 -0.176 0.000 0.749 56 N CB -0.644 37.749 38.487 -0.157 0.000 0.892 56 N HN -0.150 nan 8.380 nan 0.000 0.546 57 V N 2.569 122.252 119.914 -0.385 0.000 2.583 57 V HA 0.255 4.393 4.120 0.029 0.000 0.287 57 V C 0.782 176.435 176.094 -0.735 0.000 1.051 57 V CA -0.494 61.429 62.300 -0.628 0.000 1.010 57 V CB 1.667 32.818 31.823 -1.119 0.000 0.988 57 V HN 0.292 nan 8.190 nan 0.000 0.478 58 L N 5.915 126.817 121.223 -0.535 0.000 2.265 58 L HA 0.469 4.826 4.340 0.029 0.000 0.289 58 L C -0.851 175.799 176.870 -0.367 0.000 1.033 58 L CA -0.318 54.191 54.840 -0.552 0.000 0.814 58 L CB 0.815 42.553 42.059 -0.534 0.000 1.203 58 L HN 0.741 nan 8.230 nan 0.000 0.423 59 W N 5.540 126.725 121.300 -0.193 0.000 2.358 59 W HA 0.349 5.026 4.660 0.029 0.000 0.307 59 W C -0.030 176.482 176.519 -0.012 0.000 1.203 59 W CA -0.645 56.587 57.345 -0.188 0.000 1.279 59 W CB 0.832 30.062 29.460 -0.383 0.000 1.264 59 W HN 0.594 nan 8.180 nan 0.000 0.474 60 D N -0.604 120.025 120.400 0.383 0.000 2.581 60 D HA 0.182 4.840 4.640 0.029 0.000 0.232 60 D C 0.595 177.098 176.300 0.339 0.000 1.143 60 D CA -0.845 53.379 54.000 0.374 0.000 0.881 60 D CB 0.958 41.837 40.800 0.132 0.000 1.500 60 D HN 0.494 nan 8.370 nan 0.000 0.458 61 E N 0.533 120.745 120.200 0.021 0.000 2.233 61 E HA -0.329 4.038 4.350 0.029 0.000 0.199 61 E C 0.682 177.107 176.600 -0.291 0.000 1.004 61 E CA 1.564 57.739 56.400 -0.376 0.000 0.819 61 E CB -0.497 28.532 29.700 -1.120 0.000 0.738 61 E HN 0.388 nan 8.360 nan 0.000 0.478 62 N N 0.298 118.953 118.700 -0.076 0.000 2.220 62 N HA -0.056 4.702 4.740 0.029 0.000 0.182 62 N C 1.473 177.026 175.510 0.072 0.000 1.023 62 N CA 0.832 53.898 53.050 0.027 0.000 0.856 62 N CB -0.188 38.337 38.487 0.064 0.000 0.997 62 N HN 0.122 nan 8.380 nan 0.000 0.429 63 N N 0.556 119.325 118.700 0.115 0.000 2.058 63 N HA -0.141 4.616 4.740 0.029 0.000 0.191 63 N C 1.666 177.263 175.510 0.145 0.000 1.037 63 N CA 1.037 54.176 53.050 0.149 0.000 0.848 63 N CB -0.166 38.441 38.487 0.200 0.000 1.021 63 N HN 0.134 nan 8.380 nan 0.000 0.422 64 M N 0.831 120.575 119.600 0.240 0.000 2.195 64 M HA -0.133 4.365 4.480 0.029 0.000 0.260 64 M C 2.174 178.509 176.300 0.058 0.000 1.066 64 M CA 1.437 56.803 55.300 0.111 0.000 1.089 64 M CB -0.594 32.043 32.600 0.061 0.000 1.377 64 M HN 0.030 nan 8.290 nan 0.000 0.411 65 S N -0.881 114.842 115.700 0.039 0.000 2.377 65 S HA -0.090 4.398 4.470 0.029 0.000 0.223 65 S C 1.815 176.426 174.600 0.019 0.000 1.030 65 S CA 1.388 59.617 58.200 0.047 0.000 0.970 65 S CB -0.236 63.017 63.200 0.089 0.000 0.830 65 S HN 0.654 nan 8.310 nan 0.000 0.473 66 E N -0.323 119.864 120.200 -0.023 0.000 2.031 66 E HA -0.131 4.237 4.350 0.029 0.000 0.193 66 E C 1.815 178.305 176.600 -0.183 0.000 0.994 66 E CA 1.550 57.910 56.400 -0.067 0.000 0.800 66 E CB -0.396 29.276 29.700 -0.046 0.000 0.752 66 E HN 0.678 nan 8.360 nan 0.000 0.447 67 Y N 1.311 121.252 120.300 -0.600 0.000 2.040 67 Y HA -0.283 4.281 4.550 0.024 0.000 0.275 67 Y C 1.880 177.718 175.900 -0.103 0.000 1.171 67 Y CA 1.754 59.580 58.100 -0.458 0.000 1.123 67 Y CB -0.485 37.805 38.460 -0.284 0.000 0.963 67 Y HN 0.012 nan 8.280 nan 0.000 0.493 68 L N -0.400 120.752 121.223 -0.119 0.000 2.263 68 L HA -0.280 4.077 4.340 0.029 0.000 0.216 68 L C 2.130 178.955 176.870 -0.074 0.000 1.111 68 L CA 1.768 56.543 54.840 -0.109 0.000 0.773 68 L CB -0.859 41.210 42.059 0.017 0.000 0.906 68 L HN 0.378 nan 8.230 nan 0.000 0.439 69 T N -1.263 113.254 114.554 -0.061 0.000 2.777 69 T HA -0.114 4.254 4.350 0.029 0.000 0.266 69 T C 1.057 175.710 174.700 -0.078 0.000 1.040 69 T CA 0.995 63.072 62.100 -0.039 0.000 1.141 69 T CB -0.054 68.815 68.868 0.002 0.000 0.868 69 T HN 0.184 nan 8.240 nan 0.000 0.444 70 N N 1.008 119.658 118.700 -0.083 0.000 2.932 70 N HA 0.229 4.987 4.740 0.029 0.000 0.242 70 N C -3.261 172.221 175.510 -0.048 0.000 1.351 70 N CA -0.997 52.010 53.050 -0.072 0.000 0.785 70 N CB 1.594 40.077 38.487 -0.007 0.000 1.501 70 N HN -0.026 nan 8.380 nan 0.000 0.584 74 Y N 1.145 121.519 120.300 0.122 0.000 2.200 74 Y HA 0.336 4.896 4.550 0.016 0.000 0.290 74 Y C 0.195 176.210 175.900 0.191 0.000 1.137 74 Y CA 1.842 60.057 58.100 0.193 0.000 1.163 74 Y CB 0.476 39.137 38.460 0.336 0.000 0.988 74 Y HN 0.052 nan 8.280 nan 0.000 0.518 75 I N 1.838 122.583 120.570 0.292 0.000 2.782 75 I HA 0.275 4.462 4.170 0.029 0.000 0.279 75 I C -2.658 173.554 176.117 0.159 0.000 1.247 75 I CA -2.087 59.319 61.300 0.178 0.000 1.062 75 I CB 1.066 39.230 38.000 0.273 0.000 1.421 75 I HN -0.103 nan 8.210 nan 0.000 0.558 76 P HA 0.166 nan 4.420 nan 0.000 0.265 76 P C 1.101 178.447 177.300 0.077 0.000 1.193 76 P CA 0.713 63.859 63.100 0.077 0.000 0.765 76 P CB 0.864 32.592 31.700 0.046 0.000 0.823 77 G N 1.049 109.899 108.800 0.082 0.000 2.213 77 G HA2 -0.235 3.743 3.960 0.029 0.000 0.236 77 G HA3 -0.235 3.743 3.960 0.029 0.000 0.236 77 G C 0.494 175.460 174.900 0.110 0.000 0.991 77 G CA 0.189 45.337 45.100 0.079 0.000 0.629 77 G HN 0.825 nan 8.290 nan 0.000 0.517 78 T N 1.053 115.698 114.554 0.152 0.000 2.932 78 T HA 0.387 4.754 4.350 0.029 0.000 0.312 78 T C 1.696 176.498 174.700 0.170 0.000 1.071 78 T CA 1.135 63.355 62.100 0.201 0.000 1.128 78 T CB 0.462 69.511 68.868 0.302 0.000 0.984 78 T HN 0.646 nan 8.240 nan 0.000 0.549 79 K N 4.080 124.586 120.400 0.177 0.000 2.476 79 K HA 0.165 4.503 4.320 0.029 0.000 0.196 79 K C 0.831 177.519 176.600 0.146 0.000 1.025 79 K CA -0.142 56.228 56.287 0.138 0.000 1.138 79 K CB -0.155 32.416 32.500 0.118 0.000 0.860 79 K HN 0.611 nan 8.250 nan 0.000 0.515 80 M N 1.852 121.567 119.600 0.192 0.000 2.194 80 M HA 0.175 4.672 4.480 0.029 0.000 0.347 80 M C -0.480 175.905 176.300 0.141 0.000 1.439 80 M CA 0.020 55.432 55.300 0.186 0.000 1.131 80 M CB 0.926 33.686 32.600 0.267 0.000 1.733 80 M HN 0.212 nan 8.290 nan 0.000 0.467 81 A N 6.187 129.077 122.820 0.117 0.000 3.215 81 A HA 0.283 4.620 4.320 0.029 0.000 0.269 81 A C -1.344 176.323 177.584 0.139 0.000 1.517 81 A CA -0.361 51.733 52.037 0.095 0.000 1.221 81 A CB -0.491 18.548 19.000 0.065 0.000 1.160 81 A HN 0.839 nan 8.150 nan 0.000 0.620 82 Y N -0.078 120.214 120.300 -0.013 0.000 2.373 82 Y HA 0.515 5.082 4.550 0.028 0.000 0.336 82 Y C 0.977 176.848 175.900 -0.049 0.000 0.979 82 Y CA -0.668 57.410 58.100 -0.036 0.000 1.080 82 Y CB 1.380 39.813 38.460 -0.046 0.000 1.190 82 Y HN 0.294 nan 8.280 nan 0.000 0.446 83 G N 3.071 111.576 108.800 -0.492 0.000 2.480 83 G HA2 0.286 4.263 3.960 0.029 0.000 0.216 83 G HA3 0.286 4.263 3.960 0.029 0.000 0.216 83 G C 0.494 175.014 174.900 -0.633 0.000 1.200 83 G CA 0.844 45.675 45.100 -0.448 0.000 0.782 83 G HN 1.628 nan 8.290 nan 0.000 0.554 84 G N -2.063 105.983 108.800 -1.256 0.000 2.351 84 G HA2 0.212 4.189 3.960 0.029 0.000 0.353 84 G HA3 0.212 4.189 3.960 0.029 0.000 0.353 84 G C -1.311 173.334 174.900 -0.425 0.000 1.358 84 G CA -0.720 43.920 45.100 -0.766 0.000 0.995 84 G HN 0.540 nan 8.290 nan 0.000 0.611 85 L N 1.123 122.304 121.223 -0.069 0.000 2.321 85 L HA 0.306 4.664 4.340 0.029 0.000 0.272 85 L C 1.390 178.264 176.870 0.006 0.000 1.050 85 L CA -0.781 54.084 54.840 0.042 0.000 0.893 85 L CB 1.090 43.238 42.059 0.148 0.000 1.272 85 L HN 0.746 nan 8.230 nan 0.000 0.435 86 K N 1.138 121.528 120.400 -0.018 0.000 2.147 86 K HA -0.074 4.263 4.320 0.029 0.000 0.205 86 K C 0.136 176.743 176.600 0.012 0.000 1.049 86 K CA 1.086 57.367 56.287 -0.011 0.000 0.936 86 K CB -0.108 32.379 32.500 -0.021 0.000 0.722 86 K HN 0.323 nan 8.250 nan 0.000 0.446 87 K N 1.639 122.052 120.400 0.021 0.000 2.258 87 K HA 0.054 4.392 4.320 0.029 0.000 0.284 87 K C 0.595 177.220 176.600 0.043 0.000 1.051 87 K CA -0.194 56.110 56.287 0.028 0.000 0.923 87 K CB 1.364 33.879 32.500 0.025 0.000 1.046 87 K HN 0.117 nan 8.250 nan 0.000 0.474 88 E N 3.810 124.035 120.200 0.043 0.000 2.085 88 E HA -0.286 4.081 4.350 0.029 0.000 0.194 88 E C 1.421 178.057 176.600 0.060 0.000 0.994 88 E CA 1.836 58.271 56.400 0.058 0.000 0.801 88 E CB 0.219 29.948 29.700 0.048 0.000 0.743 88 E HN 0.573 nan 8.360 nan 0.000 0.453 89 K N 0.342 120.765 120.400 0.039 0.000 2.097 89 K HA -0.174 4.163 4.320 0.029 0.000 0.206 89 K C 1.632 178.262 176.600 0.050 0.000 1.049 89 K CA 1.911 58.217 56.287 0.032 0.000 0.933 89 K CB -0.065 32.445 32.500 0.016 0.000 0.717 89 K HN 0.039 nan 8.250 nan 0.000 0.442 90 D N 1.011 121.445 120.400 0.057 0.000 2.117 90 D HA -0.081 4.577 4.640 0.029 0.000 0.198 90 D C 2.079 178.438 176.300 0.099 0.000 0.982 90 D CA 0.968 55.009 54.000 0.069 0.000 0.828 90 D CB -0.091 40.747 40.800 0.063 0.000 0.967 90 D HN 0.308 nan 8.370 nan 0.000 0.464 91 R N 0.762 121.326 120.500 0.107 0.000 2.096 91 R HA -0.074 4.283 4.340 0.029 0.000 0.235 91 R C 1.891 178.314 176.300 0.204 0.000 1.127 91 R CA 0.785 56.968 56.100 0.139 0.000 0.968 91 R CB -0.296 30.083 30.300 0.132 0.000 0.861 91 R HN 0.194 nan 8.270 nan 0.000 0.440 92 N N 0.941 119.756 118.700 0.192 0.000 2.106 92 N HA -0.132 4.625 4.740 0.029 0.000 0.188 92 N C 1.311 176.948 175.510 0.211 0.000 1.029 92 N CA 1.317 54.509 53.050 0.237 0.000 0.848 92 N CB -0.387 38.122 38.487 0.037 0.000 1.007 92 N HN 0.193 nan 8.380 nan 0.000 0.423 93 D N 0.871 121.350 120.400 0.132 0.000 2.097 93 D HA -0.112 4.546 4.640 0.029 0.000 0.195 93 D C 2.121 178.526 176.300 0.175 0.000 0.989 93 D CA 0.439 54.513 54.000 0.123 0.000 0.827 93 D CB -0.388 40.461 40.800 0.081 0.000 0.966 93 D HN 0.140 nan 8.370 nan 0.000 0.456 94 L N 0.804 122.130 121.223 0.172 0.000 2.046 94 L HA -0.090 4.268 4.340 0.029 0.000 0.208 94 L C 2.176 179.191 176.870 0.242 0.000 1.077 94 L CA 1.239 56.205 54.840 0.211 0.000 0.747 94 L CB -0.278 41.881 42.059 0.167 0.000 0.896 94 L HN -0.039 nan 8.230 nan 0.000 0.432 95 I N -0.896 119.801 120.570 0.212 0.000 2.361 95 I HA -0.273 3.914 4.170 0.029 0.000 0.251 95 I C 2.093 178.278 176.117 0.113 0.000 1.133 95 I CA 1.547 62.934 61.300 0.145 0.000 1.413 95 I CB -0.707 37.303 38.000 0.017 0.000 1.073 95 I HN 0.291 nan 8.210 nan 0.000 0.424 96 T N -0.193 114.496 114.554 0.224 0.000 2.867 96 T HA -0.222 4.146 4.350 0.029 0.000 0.268 96 T C 1.713 176.452 174.700 0.066 0.000 1.057 96 T CA 1.282 63.480 62.100 0.163 0.000 1.136 96 T CB -0.360 68.595 68.868 0.145 0.000 0.874 96 T HN 0.381 nan 8.240 nan 0.000 0.466 97 Y N 1.768 122.082 120.300 0.023 0.000 2.184 97 Y HA 0.072 4.638 4.550 0.028 0.000 0.290 97 Y C 1.922 177.787 175.900 -0.058 0.000 1.129 97 Y CA 0.928 59.018 58.100 -0.018 0.000 1.144 97 Y CB -0.452 38.006 38.460 -0.003 0.000 0.995 97 Y HN 0.086 nan 8.280 nan 0.000 0.513 98 L N 0.547 121.711 121.223 -0.098 0.000 2.027 98 L HA -0.213 4.144 4.340 0.029 0.000 0.206 98 L C 2.623 179.413 176.870 -0.133 0.000 1.074 98 L CA 1.805 56.565 54.840 -0.133 0.000 0.745 98 L CB -0.839 41.293 42.059 0.123 0.000 0.898 98 L HN 0.134 nan 8.230 nan 0.000 0.433 99 K N 1.181 121.454 120.400 -0.212 0.000 2.107 99 K HA -0.314 4.024 4.320 0.029 0.000 0.211 99 K C 2.143 178.566 176.600 -0.295 0.000 1.049 99 K CA 2.236 58.245 56.287 -0.464 0.000 0.927 99 K CB -0.046 32.196 32.500 -0.430 0.000 0.714 99 K HN 0.202 nan 8.250 nan 0.000 0.452 100 K N -0.607 119.629 120.400 -0.274 0.000 2.044 100 K HA 0.006 4.343 4.320 0.029 0.000 0.204 100 K C 1.905 178.320 176.600 -0.310 0.000 1.049 100 K CA 1.006 57.137 56.287 -0.260 0.000 0.945 100 K CB -0.113 32.251 32.500 -0.228 0.000 0.724 100 K HN 0.206 nan 8.250 nan 0.000 0.440 101 A N 0.280 122.803 122.820 -0.496 0.000 2.072 101 A HA -0.043 4.295 4.320 0.029 0.000 0.216 101 A C 1.828 179.229 177.584 -0.306 0.000 1.156 101 A CA 1.443 53.218 52.037 -0.437 0.000 0.701 101 A CB -0.552 18.037 19.000 -0.686 0.000 0.816 101 A HN 0.542 nan 8.150 nan 0.000 0.458 102 T N -2.587 111.769 114.554 -0.330 0.000 3.169 102 T HA 0.188 4.556 4.350 0.029 0.000 0.250 102 T C 0.562 174.879 174.700 -0.637 0.000 1.111 102 T CA 0.340 62.185 62.100 -0.425 0.000 1.010 102 T CB -0.058 68.689 68.868 -0.201 0.000 0.984 102 T HN 0.271 nan 8.240 nan 0.000 0.537 103 E N 0.000 119.950 120.200 -0.417 0.000 2.725 103 E HA 0.000 4.367 4.350 0.029 0.000 0.291 103 E CA 0.000 56.234 56.400 -0.277 0.000 0.976 103 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440