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 1k9k_1_B DATA FIRST_RESID 2 DATA SEQUENCE ACPLDQAIGL LVAIFHKYSG REGDKHTLSK KELKELIQKE LTIGSKLQDA DATA SEQUENCE EIARLMEDLD RNKDQEVNFQ EYVTFLGALA LIYNEALKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 1.385 120.688 119.300 0.004 0.000 2.580 3 C HA 0.434 4.894 4.460 0.000 0.000 0.371 3 C C -0.674 174.318 174.990 0.003 0.000 1.308 3 C CA -0.424 58.596 59.018 0.003 0.000 2.428 3 C CB 0.302 28.043 27.740 0.002 0.000 2.529 3 C HN 0.784 nan 8.230 nan 0.000 0.657 4 P HA -0.166 nan 4.420 nan 0.000 0.216 4 P C 1.646 178.946 177.300 -0.000 0.000 1.157 4 P CA 1.326 64.426 63.100 -0.001 0.000 0.880 4 P CB -0.028 31.669 31.700 -0.005 0.000 0.791 5 L N -0.719 120.504 121.223 -0.001 0.000 2.027 5 L HA -0.203 4.137 4.340 0.000 0.000 0.206 5 L C 1.619 178.495 176.870 0.009 0.000 1.074 5 L CA 1.973 56.813 54.840 0.000 0.000 0.745 5 L CB -0.744 41.315 42.059 -0.001 0.000 0.898 5 L HN -0.108 nan 8.230 nan 0.000 0.433 6 D N -1.022 119.385 120.400 0.011 0.000 2.144 6 D HA -0.210 4.430 4.640 0.000 0.000 0.199 6 D C 2.266 178.579 176.300 0.023 0.000 0.984 6 D CA 0.858 54.869 54.000 0.017 0.000 0.834 6 D CB 0.032 40.840 40.800 0.012 0.000 0.955 6 D HN 0.305 nan 8.370 nan 0.000 0.465 7 Q N 0.299 120.110 119.800 0.019 0.000 2.050 7 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 7 Q C 2.335 178.354 176.000 0.032 0.000 0.980 7 Q CA 1.369 57.186 55.803 0.023 0.000 0.840 7 Q CB -0.565 28.183 28.738 0.016 0.000 0.898 7 Q HN 0.328 nan 8.270 nan 0.000 0.424 8 A N 1.239 124.072 122.820 0.023 0.000 1.877 8 A HA -0.169 4.151 4.320 0.000 0.000 0.216 8 A C 2.096 179.709 177.584 0.047 0.000 1.186 8 A CA 1.274 53.325 52.037 0.024 0.000 0.620 8 A CB -0.560 18.440 19.000 0.001 0.000 0.822 8 A HN 0.264 nan 8.150 nan 0.000 0.443 9 I N 0.071 120.670 120.570 0.048 0.000 2.208 9 I HA -0.212 3.958 4.170 0.000 0.000 0.245 9 I C 2.687 178.870 176.117 0.111 0.000 1.097 9 I CA 1.616 62.962 61.300 0.076 0.000 1.363 9 I CB -1.952 36.087 38.000 0.064 0.000 1.051 9 I HN 0.373 nan 8.210 nan 0.000 0.413 10 G N 0.728 109.579 108.800 0.085 0.000 2.442 10 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 10 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 10 G C 1.873 176.845 174.900 0.120 0.000 1.141 10 G CA 0.545 45.699 45.100 0.091 0.000 0.763 10 G HN 0.380 nan 8.290 nan 0.000 0.554 11 L N -0.100 121.188 121.223 0.109 0.000 2.056 11 L HA 0.065 4.405 4.340 0.000 0.000 0.207 11 L C 2.799 179.782 176.870 0.188 0.000 1.078 11 L CA 0.906 55.820 54.840 0.125 0.000 0.749 11 L CB -0.145 41.968 42.059 0.090 0.000 0.901 11 L HN 0.206 nan 8.230 nan 0.000 0.433 12 L N -1.153 120.192 121.223 0.202 0.000 2.083 12 L HA -0.203 4.137 4.340 0.000 0.000 0.209 12 L C 2.435 179.585 176.870 0.467 0.000 1.083 12 L CA 0.831 55.852 54.840 0.302 0.000 0.752 12 L CB -0.505 41.682 42.059 0.212 0.000 0.899 12 L HN 0.123 nan 8.230 nan 0.000 0.433 13 V N -0.045 120.113 119.914 0.408 0.000 2.427 13 V HA -0.235 3.885 4.120 0.000 0.000 0.248 13 V C 2.732 179.088 176.094 0.437 0.000 1.051 13 V CA 1.651 64.235 62.300 0.473 0.000 1.048 13 V CB -0.803 31.190 31.823 0.284 0.000 0.666 13 V HN 0.461 nan 8.190 nan 0.000 0.456 14 A N -0.001 123.006 122.820 0.311 0.000 1.933 14 A HA -0.168 4.152 4.320 0.000 0.000 0.218 14 A C 2.192 179.944 177.584 0.280 0.000 1.175 14 A CA 1.782 53.977 52.037 0.263 0.000 0.628 14 A CB -0.529 18.572 19.000 0.167 0.000 0.814 14 A HN 0.494 nan 8.150 nan 0.000 0.444 15 I N -1.807 118.944 120.570 0.302 0.000 2.163 15 I HA -0.270 3.900 4.170 0.000 0.000 0.243 15 I C 2.345 178.640 176.117 0.297 0.000 1.085 15 I CA 1.774 63.270 61.300 0.326 0.000 1.347 15 I CB -0.371 37.844 38.000 0.359 0.000 1.044 15 I HN 0.476 nan 8.210 nan 0.000 0.408 16 F N 1.518 121.467 119.950 -0.002 0.000 2.065 16 F HA -0.322 4.206 4.527 0.001 0.000 0.298 16 F C 2.753 178.447 175.800 -0.176 0.000 1.112 16 F CA 1.979 59.773 58.000 -0.344 0.000 1.212 16 F CB -0.496 38.171 39.000 -0.556 0.000 0.975 16 F HN 0.139 nan 8.300 nan 0.000 0.476 17 H N 0.043 119.242 119.070 0.215 0.000 2.491 17 H HA -0.114 4.442 4.556 -0.000 0.000 0.290 17 H C 2.223 177.537 175.328 -0.024 0.000 1.050 17 H CA 1.377 57.482 56.048 0.095 0.000 1.309 17 H CB -0.356 29.501 29.762 0.158 0.000 1.392 17 H HN 0.381 nan 8.280 nan 0.000 0.554 18 K N 0.512 120.950 120.400 0.064 0.000 2.147 18 K HA -0.164 4.156 4.320 0.000 0.000 0.205 18 K C 1.062 177.425 176.600 -0.395 0.000 1.049 18 K CA 1.390 57.586 56.287 -0.153 0.000 0.936 18 K CB 0.119 32.515 32.500 -0.174 0.000 0.722 18 K HN 0.221 nan 8.250 nan 0.000 0.446 19 Y N -0.486 119.734 120.300 -0.133 0.000 2.524 19 Y HA 0.036 4.586 4.550 -0.000 0.000 0.270 19 Y C 2.534 178.285 175.900 -0.249 0.000 1.094 19 Y CA 0.557 58.553 58.100 -0.174 0.000 1.276 19 Y CB 0.190 38.540 38.460 -0.182 0.000 1.130 19 Y HN 0.150 nan 8.280 nan 0.000 0.536 20 S N -0.579 114.955 115.700 -0.278 0.000 2.423 20 S HA -0.083 4.387 4.470 0.000 0.000 0.231 20 S C 2.078 176.603 174.600 -0.126 0.000 1.014 20 S CA 1.148 59.145 58.200 -0.338 0.000 0.965 20 S CB -0.833 61.959 63.200 -0.681 0.000 0.785 20 S HN 0.395 nan 8.310 nan 0.000 0.495 21 G N 0.988 109.749 108.800 -0.064 0.000 2.985 21 G HA2 0.110 4.070 3.960 0.000 0.000 0.209 21 G HA3 0.110 4.070 3.960 0.000 0.000 0.209 21 G C 1.492 176.363 174.900 -0.048 0.000 1.165 21 G CA -0.339 44.742 45.100 -0.032 0.000 0.776 21 G HN 0.512 nan 8.290 nan 0.000 0.541 22 R N 0.375 120.840 120.500 -0.059 0.000 2.092 22 R HA 0.063 4.403 4.340 0.000 0.000 0.231 22 R C 0.780 177.058 176.300 -0.037 0.000 1.119 22 R CA 1.321 57.391 56.100 -0.049 0.000 0.970 22 R CB -0.103 30.171 30.300 -0.044 0.000 0.864 22 R HN 0.669 nan 8.270 nan 0.000 0.440 23 E N -1.435 118.743 120.200 -0.037 0.000 2.430 23 E HA 0.441 4.791 4.350 0.000 0.000 0.279 23 E C -0.136 176.445 176.600 -0.032 0.000 1.003 23 E CA -0.627 55.755 56.400 -0.030 0.000 0.801 23 E CB 1.291 30.977 29.700 -0.023 0.000 1.313 23 E HN 0.058 nan 8.360 nan 0.000 0.459 24 G N 1.804 110.588 108.800 -0.027 0.000 2.574 24 G HA2 -0.369 3.591 3.960 0.000 0.000 0.282 24 G HA3 -0.369 3.591 3.960 0.000 0.000 0.282 24 G C -0.271 174.609 174.900 -0.033 0.000 1.257 24 G CA 0.506 45.592 45.100 -0.024 0.000 0.956 24 G HN 0.957 nan 8.290 nan 0.000 0.560 25 D N -0.030 120.355 120.400 -0.025 0.000 2.488 25 D HA 0.265 4.905 4.640 0.000 0.000 0.238 25 D C 1.546 177.813 176.300 -0.056 0.000 1.138 25 D CA 0.694 54.674 54.000 -0.034 0.000 0.873 25 D CB 0.642 41.446 40.800 0.007 0.000 1.183 25 D HN 0.555 nan 8.370 nan 0.000 0.458 26 K N 1.902 122.221 120.400 -0.134 0.000 2.288 26 K HA -0.098 4.222 4.320 0.000 0.000 0.201 26 K C 0.586 177.178 176.600 -0.012 0.000 1.048 26 K CA 0.895 57.092 56.287 -0.151 0.000 0.956 26 K CB 0.067 32.393 32.500 -0.289 0.000 0.746 26 K HN 0.648 nan 8.250 nan 0.000 0.461 27 H N -0.609 118.531 119.070 0.116 0.000 2.594 27 H HA 0.079 4.636 4.556 0.001 0.000 0.279 27 H C -0.318 175.175 175.328 0.275 0.000 1.042 27 H CA -0.199 55.985 56.048 0.228 0.000 1.177 27 H CB 0.841 30.743 29.762 0.234 0.000 1.524 27 H HN 0.130 nan 8.280 nan 0.000 0.537 28 T N -1.117 113.562 114.554 0.208 0.000 2.906 28 T HA 0.506 4.856 4.350 0.000 0.000 0.295 28 T C -0.610 174.066 174.700 -0.041 0.000 1.061 28 T CA -1.012 61.193 62.100 0.174 0.000 1.000 28 T CB 2.092 71.055 68.868 0.158 0.000 1.103 28 T HN 0.006 nan 8.240 nan 0.000 0.486 29 L N 3.067 124.243 121.223 -0.079 0.000 2.275 29 L HA 0.522 4.862 4.340 0.000 0.000 0.288 29 L C 1.091 177.924 176.870 -0.063 0.000 1.046 29 L CA -0.786 53.965 54.840 -0.150 0.000 0.805 29 L CB 1.454 43.385 42.059 -0.215 0.000 1.193 29 L HN 0.991 nan 8.230 nan 0.000 0.426 30 S N 2.482 118.147 115.700 -0.058 0.000 2.634 30 S HA 0.273 4.743 4.470 0.000 0.000 0.261 30 S C 1.058 175.631 174.600 -0.045 0.000 1.271 30 S CA -0.768 57.410 58.200 -0.036 0.000 0.985 30 S CB 1.091 64.273 63.200 -0.029 0.000 0.968 30 S HN 0.493 nan 8.310 nan 0.000 0.568 31 K N 0.938 121.316 120.400 -0.036 0.000 2.103 31 K HA -0.120 4.200 4.320 0.000 0.000 0.207 31 K C 2.008 178.581 176.600 -0.046 0.000 1.048 31 K CA 1.593 57.855 56.287 -0.043 0.000 0.930 31 K CB -0.547 31.934 32.500 -0.032 0.000 0.716 31 K HN 0.741 nan 8.250 nan 0.000 0.444 32 K N 1.524 121.904 120.400 -0.034 0.000 2.025 32 K HA -0.145 4.175 4.320 0.000 0.000 0.207 32 K C 1.868 178.454 176.600 -0.024 0.000 1.049 32 K CA 1.437 57.709 56.287 -0.025 0.000 0.933 32 K CB 0.098 32.590 32.500 -0.013 0.000 0.714 32 K HN 0.145 nan 8.250 nan 0.000 0.438 33 E N 0.573 120.758 120.200 -0.025 0.000 2.077 33 E HA -0.205 4.145 4.350 0.000 0.000 0.193 33 E C 1.985 178.534 176.600 -0.084 0.000 0.989 33 E CA 1.043 57.439 56.400 -0.006 0.000 0.800 33 E CB -0.104 29.579 29.700 -0.028 0.000 0.746 33 E HN 0.178 nan 8.360 nan 0.000 0.452 34 L N 1.743 122.893 121.223 -0.122 0.000 2.093 34 L HA -0.154 4.186 4.340 0.000 0.000 0.208 34 L C 2.168 178.925 176.870 -0.189 0.000 1.085 34 L CA 1.842 56.576 54.840 -0.177 0.000 0.755 34 L CB -0.303 41.665 42.059 -0.152 0.000 0.904 34 L HN -0.091 nan 8.230 nan 0.000 0.435 35 K N -0.464 119.858 120.400 -0.130 0.000 2.057 35 K HA -0.253 4.067 4.320 0.000 0.000 0.207 35 K C 2.133 178.663 176.600 -0.117 0.000 1.049 35 K CA 1.703 57.925 56.287 -0.109 0.000 0.931 35 K CB -0.176 32.285 32.500 -0.066 0.000 0.714 35 K HN 0.557 nan 8.250 nan 0.000 0.440 36 E N 0.800 120.935 120.200 -0.108 0.000 2.077 36 E HA -0.214 4.136 4.350 0.000 0.000 0.193 36 E C 2.149 178.550 176.600 -0.332 0.000 0.989 36 E CA 0.961 57.309 56.400 -0.088 0.000 0.800 36 E CB -0.151 29.590 29.700 0.069 0.000 0.746 36 E HN 0.398 nan 8.360 nan 0.000 0.452 37 L N 0.719 121.533 121.223 -0.681 0.000 2.012 37 L HA -0.210 4.130 4.340 0.000 0.000 0.210 37 L C 2.402 179.027 176.870 -0.409 0.000 1.073 37 L CA 1.479 55.672 54.840 -1.078 0.000 0.748 37 L CB -0.217 41.376 42.059 -0.777 0.000 0.891 37 L HN 0.274 nan 8.230 nan 0.000 0.431 38 I N -0.521 119.913 120.570 -0.226 0.000 2.179 38 I HA -0.334 3.836 4.170 0.000 0.000 0.242 38 I C 2.565 178.660 176.117 -0.037 0.000 1.088 38 I CA 1.503 62.760 61.300 -0.072 0.000 1.357 38 I CB -0.350 37.599 38.000 -0.085 0.000 1.051 38 I HN 0.406 nan 8.210 nan 0.000 0.409 39 Q N 0.471 120.236 119.800 -0.059 0.000 2.224 39 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 39 Q C 1.938 177.940 176.000 0.004 0.000 0.970 39 Q CA 1.157 56.950 55.803 -0.017 0.000 0.865 39 Q CB 0.024 28.754 28.738 -0.013 0.000 0.922 39 Q HN 0.508 nan 8.270 nan 0.000 0.445 40 K N -0.397 119.996 120.400 -0.011 0.000 2.308 40 K HA 0.025 4.345 4.320 0.000 0.000 0.197 40 K C 1.335 177.975 176.600 0.067 0.000 1.049 40 K CA 0.423 56.740 56.287 0.050 0.000 0.991 40 K CB 0.625 33.203 32.500 0.130 0.000 0.836 40 K HN 0.031 nan 8.250 nan 0.000 0.500 41 E N 0.279 120.498 120.200 0.032 0.000 2.447 41 E HA 0.058 4.408 4.350 0.000 0.000 0.204 41 E C -0.144 176.511 176.600 0.092 0.000 0.977 41 E CA -0.014 56.434 56.400 0.080 0.000 0.950 41 E CB 0.438 30.193 29.700 0.092 0.000 0.975 41 E HN 0.028 nan 8.360 nan 0.000 0.496 42 L N 1.713 122.988 121.223 0.087 0.000 2.275 42 L HA 0.197 4.537 4.340 0.000 0.000 0.288 42 L C 1.182 178.102 176.870 0.084 0.000 1.046 42 L CA 0.241 55.146 54.840 0.108 0.000 0.805 42 L CB 1.360 43.506 42.059 0.145 0.000 1.193 42 L HN -0.156 nan 8.230 nan 0.000 0.426 43 T N 4.488 119.095 114.554 0.088 0.000 2.620 43 T HA -0.249 4.101 4.350 0.000 0.000 0.267 43 T C 1.394 176.129 174.700 0.058 0.000 1.044 43 T CA 2.482 64.627 62.100 0.074 0.000 1.161 43 T CB -0.276 68.646 68.868 0.090 0.000 0.862 43 T HN 0.562 nan 8.240 nan 0.000 0.438 44 I N 0.966 121.570 120.570 0.057 0.000 3.793 44 I HA 0.286 4.456 4.170 0.000 0.000 0.315 44 I C 2.082 178.221 176.117 0.037 0.000 1.275 44 I CA -0.136 61.187 61.300 0.038 0.000 1.214 44 I CB -0.584 37.431 38.000 0.025 0.000 1.018 44 I HN 0.205 nan 8.210 nan 0.000 0.439 45 G N 0.354 109.183 108.800 0.048 0.000 2.529 45 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 45 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 45 G C 1.715 176.627 174.900 0.020 0.000 1.177 45 G CA 1.173 46.296 45.100 0.038 0.000 0.773 45 G HN 0.537 nan 8.290 nan 0.000 0.573 46 S N -0.057 115.655 115.700 0.021 0.000 2.507 46 S HA 0.047 4.517 4.470 0.000 0.000 0.235 46 S C 1.812 176.420 174.600 0.012 0.000 0.988 46 S CA 1.332 59.541 58.200 0.015 0.000 0.944 46 S CB -0.063 63.149 63.200 0.019 0.000 0.762 46 S HN 0.501 nan 8.310 nan 0.000 0.526 47 K N 0.313 120.721 120.400 0.014 0.000 2.358 47 K HA 0.353 4.673 4.320 0.000 0.000 0.197 47 K C -0.069 176.536 176.600 0.007 0.000 1.025 47 K CA -0.162 56.130 56.287 0.010 0.000 1.104 47 K CB 0.147 32.654 32.500 0.011 0.000 0.855 47 K HN 0.380 nan 8.250 nan 0.000 0.531 48 L N 2.115 123.342 121.223 0.007 0.000 2.417 48 L HA 0.101 4.441 4.340 0.000 0.000 0.268 48 L C 0.508 177.377 176.870 -0.000 0.000 1.158 48 L CA -0.332 54.511 54.840 0.004 0.000 0.819 48 L CB 0.516 42.580 42.059 0.007 0.000 1.112 48 L HN 0.094 nan 8.230 nan 0.000 0.458 49 Q N 1.300 121.099 119.800 -0.002 0.000 2.395 49 Q HA -0.047 4.293 4.340 0.000 0.000 0.271 49 Q C 0.330 176.326 176.000 -0.007 0.000 1.026 49 Q CA -0.412 55.389 55.803 -0.004 0.000 0.900 49 Q CB 0.961 29.696 28.738 -0.004 0.000 1.266 49 Q HN 0.491 nan 8.270 nan 0.000 0.430 50 D N 1.559 121.954 120.400 -0.008 0.000 2.144 50 D HA -0.169 4.471 4.640 0.000 0.000 0.199 50 D C 1.596 177.888 176.300 -0.014 0.000 0.984 50 D CA 1.536 55.529 54.000 -0.012 0.000 0.834 50 D CB -0.054 40.740 40.800 -0.010 0.000 0.955 50 D HN 0.677 nan 8.370 nan 0.000 0.465 51 A N 1.195 124.009 122.820 -0.011 0.000 1.933 51 A HA -0.174 4.146 4.320 0.000 0.000 0.218 51 A C 2.065 179.641 177.584 -0.012 0.000 1.175 51 A CA 1.230 53.261 52.037 -0.011 0.000 0.628 51 A CB -0.202 18.793 19.000 -0.008 0.000 0.814 51 A HN 0.016 nan 8.150 nan 0.000 0.444 52 E N -0.112 120.082 120.200 -0.010 0.000 2.107 52 E HA -0.062 4.288 4.350 0.000 0.000 0.191 52 E C 1.942 178.533 176.600 -0.015 0.000 0.982 52 E CA 0.700 57.094 56.400 -0.009 0.000 0.809 52 E CB -0.334 29.364 29.700 -0.004 0.000 0.756 52 E HN 0.725 nan 8.360 nan 0.000 0.459 53 I N 0.910 121.468 120.570 -0.020 0.000 2.252 53 I HA -0.239 3.931 4.170 0.000 0.000 0.245 53 I C 2.368 178.457 176.117 -0.046 0.000 1.102 53 I CA 0.979 62.258 61.300 -0.036 0.000 1.385 53 I CB -0.252 37.724 38.000 -0.038 0.000 1.064 53 I HN -0.006 nan 8.210 nan 0.000 0.414 54 A N 0.645 123.445 122.820 -0.034 0.000 1.933 54 A HA -0.241 4.079 4.320 0.000 0.000 0.218 54 A C 2.418 179.983 177.584 -0.030 0.000 1.175 54 A CA 1.660 53.677 52.037 -0.033 0.000 0.628 54 A CB -0.590 18.396 19.000 -0.024 0.000 0.814 54 A HN 0.342 nan 8.150 nan 0.000 0.444 55 R N -0.851 119.635 120.500 -0.023 0.000 2.075 55 R HA -0.101 4.239 4.340 0.000 0.000 0.232 55 R C 2.059 178.346 176.300 -0.022 0.000 1.126 55 R CA 1.520 57.610 56.100 -0.018 0.000 0.963 55 R CB -0.396 29.897 30.300 -0.011 0.000 0.858 55 R HN 0.436 nan 8.270 nan 0.000 0.435 56 L N 0.915 122.121 121.223 -0.029 0.000 1.989 56 L HA -0.166 4.174 4.340 0.000 0.000 0.211 56 L C 2.113 178.940 176.870 -0.071 0.000 1.071 56 L CA 1.912 56.730 54.840 -0.038 0.000 0.749 56 L CB -0.367 41.664 42.059 -0.046 0.000 0.890 56 L HN 0.258 nan 8.230 nan 0.000 0.431 57 M N -1.082 118.464 119.600 -0.090 0.000 2.159 57 M HA -0.194 4.286 4.480 0.000 0.000 0.263 57 M C 2.179 178.447 176.300 -0.054 0.000 1.063 57 M CA 1.795 57.037 55.300 -0.096 0.000 1.110 57 M CB -0.530 32.015 32.600 -0.092 0.000 1.374 57 M HN 0.291 nan 8.290 nan 0.000 0.411 58 E N 1.209 121.387 120.200 -0.037 0.000 2.058 58 E HA -0.204 4.146 4.350 0.000 0.000 0.194 58 E C 1.436 178.027 176.600 -0.014 0.000 0.997 58 E CA 1.691 58.078 56.400 -0.021 0.000 0.801 58 E CB -0.143 29.547 29.700 -0.016 0.000 0.746 58 E HN 0.374 nan 8.360 nan 0.000 0.450 59 D N -0.262 120.130 120.400 -0.013 0.000 2.178 59 D HA -0.101 4.539 4.640 0.000 0.000 0.202 59 D C 1.938 178.239 176.300 0.002 0.000 0.974 59 D CA 0.639 54.638 54.000 -0.002 0.000 0.841 59 D CB -0.069 40.733 40.800 0.003 0.000 0.953 59 D HN 0.284 nan 8.370 nan 0.000 0.478 60 L N 0.389 121.607 121.223 -0.007 0.000 2.291 60 L HA -0.085 4.255 4.340 0.000 0.000 0.214 60 L C 0.850 177.727 176.870 0.011 0.000 1.120 60 L CA 0.426 55.267 54.840 0.003 0.000 0.799 60 L CB -0.097 41.945 42.059 -0.029 0.000 0.925 60 L HN -0.141 nan 8.230 nan 0.000 0.446 61 D N 0.227 120.629 120.400 0.004 0.000 2.517 61 D HA 0.014 4.654 4.640 0.000 0.000 0.220 61 D C 1.334 177.642 176.300 0.014 0.000 1.158 61 D CA -0.074 53.934 54.000 0.013 0.000 0.992 61 D CB 0.478 41.281 40.800 0.006 0.000 1.058 61 D HN -0.089 nan 8.370 nan 0.000 0.516 62 R N 2.124 122.635 120.500 0.019 0.000 2.096 62 R HA -0.098 4.242 4.340 0.000 0.000 0.235 62 R C 1.299 177.609 176.300 0.017 0.000 1.127 62 R CA 0.831 56.941 56.100 0.017 0.000 0.968 62 R CB -0.679 29.631 30.300 0.018 0.000 0.861 62 R HN 0.523 nan 8.270 nan 0.000 0.440 63 N N 0.937 119.650 118.700 0.021 0.000 2.336 63 N HA -0.065 4.675 4.740 0.000 0.000 0.189 63 N C -0.334 175.187 175.510 0.018 0.000 1.113 63 N CA 0.018 53.080 53.050 0.021 0.000 0.858 63 N CB 0.241 38.744 38.487 0.026 0.000 0.970 63 N HN -0.160 nan 8.380 nan 0.000 0.471 64 K N 1.087 121.497 120.400 0.016 0.000 3.096 64 K HA -0.150 4.170 4.320 0.000 0.000 0.266 64 K C -0.443 176.164 176.600 0.013 0.000 1.043 64 K CA 1.148 57.442 56.287 0.012 0.000 0.758 64 K CB -2.057 30.448 32.500 0.009 0.000 1.260 64 K HN 0.712 nan 8.250 nan 0.000 0.481 65 D N -0.310 120.101 120.400 0.018 0.000 2.363 65 D HA 0.013 4.653 4.640 0.000 0.000 0.214 65 D C 0.400 176.710 176.300 0.016 0.000 1.093 65 D CA -0.103 53.908 54.000 0.019 0.000 0.837 65 D CB 0.416 41.232 40.800 0.026 0.000 0.948 65 D HN 0.170 nan 8.370 nan 0.000 0.507 66 Q N -0.925 118.882 119.800 0.012 0.000 2.374 66 Q HA -0.154 4.186 4.340 0.000 0.000 0.218 66 Q C -0.593 175.411 176.000 0.006 0.000 0.691 66 Q CA 1.153 56.959 55.803 0.005 0.000 1.340 66 Q CB -1.856 26.882 28.738 0.001 0.000 1.498 66 Q HN 0.543 nan 8.270 nan 0.000 0.739 67 E N -0.215 119.996 120.200 0.020 0.000 2.277 67 E HA 0.619 4.969 4.350 0.000 0.000 0.266 67 E C -0.378 176.251 176.600 0.049 0.000 0.901 67 E CA -0.857 55.561 56.400 0.030 0.000 0.782 67 E CB 2.395 32.122 29.700 0.046 0.000 1.228 67 E HN -0.082 nan 8.360 nan 0.000 0.424 68 V N 3.929 123.881 119.914 0.064 0.000 2.313 68 V HA 0.112 4.232 4.120 0.000 0.000 0.278 68 V C 0.150 176.378 176.094 0.224 0.000 1.017 68 V CA -0.833 61.532 62.300 0.110 0.000 0.823 68 V CB 0.728 32.600 31.823 0.082 0.000 1.010 68 V HN 0.593 nan 8.190 nan 0.000 0.443 69 N N 3.567 122.399 118.700 0.219 0.000 2.366 69 N HA 0.166 4.906 4.740 0.000 0.000 0.277 69 N C 0.868 176.534 175.510 0.259 0.000 1.275 69 N CA -0.487 52.744 53.050 0.302 0.000 0.964 69 N CB 0.349 38.955 38.487 0.198 0.000 1.167 69 N HN 0.305 nan 8.380 nan 0.000 0.568 70 F N -0.272 119.615 119.950 -0.105 0.000 2.171 70 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 70 F C 2.196 177.926 175.800 -0.117 0.000 1.090 70 F CA 1.517 59.217 58.000 -0.500 0.000 1.293 70 F CB -0.248 38.385 39.000 -0.611 0.000 1.013 70 F HN 0.506 nan 8.300 nan 0.000 0.486 71 Q N -0.163 119.622 119.800 -0.025 0.000 2.124 71 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 71 Q C 2.030 177.991 176.000 -0.066 0.000 0.977 71 Q CA 1.928 57.700 55.803 -0.050 0.000 0.850 71 Q CB -0.287 28.471 28.738 0.034 0.000 0.901 71 Q HN 0.536 nan 8.270 nan 0.000 0.429 72 E N -0.253 119.950 120.200 0.005 0.000 2.150 72 E HA -0.196 4.154 4.350 0.000 0.000 0.193 72 E C 1.586 178.221 176.600 0.060 0.000 0.985 72 E CA 0.777 57.199 56.400 0.037 0.000 0.814 72 E CB -0.099 29.643 29.700 0.070 0.000 0.752 72 E HN 0.359 nan 8.360 nan 0.000 0.466 73 Y N 1.123 121.356 120.300 -0.112 0.000 2.242 73 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 73 Y C 2.036 177.844 175.900 -0.154 0.000 1.137 73 Y CA 0.872 58.925 58.100 -0.078 0.000 1.181 73 Y CB -0.192 38.183 38.460 -0.142 0.000 0.989 73 Y HN -0.196 nan 8.280 nan 0.000 0.527 74 V N -0.293 119.381 119.914 -0.400 0.000 2.407 74 V HA -0.313 3.807 4.120 0.000 0.000 0.248 74 V C 2.253 178.206 176.094 -0.236 0.000 1.055 74 V CA 2.388 64.439 62.300 -0.415 0.000 1.049 74 V CB -1.044 30.577 31.823 -0.336 0.000 0.662 74 V HN 0.482 nan 8.190 nan 0.000 0.455 75 T N 0.106 114.587 114.554 -0.123 0.000 2.746 75 T HA -0.195 4.155 4.350 0.000 0.000 0.267 75 T C 1.668 176.356 174.700 -0.021 0.000 1.039 75 T CA 1.891 63.959 62.100 -0.053 0.000 1.142 75 T CB -0.372 68.493 68.868 -0.005 0.000 0.866 75 T HN 0.482 nan 8.240 nan 0.000 0.444 76 F N 1.966 121.808 119.950 -0.179 0.000 2.102 76 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 76 F C 1.884 177.556 175.800 -0.214 0.000 1.105 76 F CA 0.969 58.868 58.000 -0.167 0.000 1.239 76 F CB -0.702 38.211 39.000 -0.146 0.000 0.991 76 F HN 0.061 nan 8.300 nan 0.000 0.474 77 L N -0.067 120.867 121.223 -0.482 0.000 2.042 77 L HA -0.168 4.172 4.340 0.000 0.000 0.210 77 L C 2.799 179.469 176.870 -0.333 0.000 1.076 77 L CA 1.439 55.963 54.840 -0.527 0.000 0.749 77 L CB -1.723 40.048 42.059 -0.480 0.000 0.893 77 L HN 0.349 nan 8.230 nan 0.000 0.432 78 G N -0.473 108.187 108.800 -0.232 0.000 2.422 78 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 78 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 78 G C 1.776 176.598 174.900 -0.129 0.000 1.146 78 G CA 0.793 45.805 45.100 -0.146 0.000 0.769 78 G HN 0.471 nan 8.290 nan 0.000 0.547 79 A N 0.573 123.307 122.820 -0.144 0.000 1.898 79 A HA 0.133 4.453 4.320 0.000 0.000 0.216 79 A C 2.419 179.917 177.584 -0.143 0.000 1.181 79 A CA 1.123 53.095 52.037 -0.107 0.000 0.620 79 A CB -0.367 18.602 19.000 -0.051 0.000 0.819 79 A HN 0.348 nan 8.150 nan 0.000 0.442 80 L N -0.811 120.257 121.223 -0.258 0.000 2.046 80 L HA -0.199 4.141 4.340 0.000 0.000 0.208 80 L C 3.105 179.968 176.870 -0.011 0.000 1.077 80 L CA 1.081 55.804 54.840 -0.195 0.000 0.747 80 L CB -0.571 41.281 42.059 -0.346 0.000 0.896 80 L HN 0.448 nan 8.230 nan 0.000 0.432 81 A N 0.132 122.919 122.820 -0.055 0.000 1.902 81 A HA -0.151 4.169 4.320 0.000 0.000 0.217 81 A C 2.246 179.842 177.584 0.020 0.000 1.181 81 A CA 1.314 53.352 52.037 0.001 0.000 0.623 81 A CB -0.650 18.318 19.000 -0.054 0.000 0.818 81 A HN 0.350 nan 8.150 nan 0.000 0.443 82 L N -0.617 120.593 121.223 -0.023 0.000 2.046 82 L HA -0.185 4.155 4.340 0.000 0.000 0.208 82 L C 2.491 179.347 176.870 -0.023 0.000 1.077 82 L CA 1.195 56.022 54.840 -0.021 0.000 0.747 82 L CB -0.559 41.479 42.059 -0.035 0.000 0.896 82 L HN 0.386 nan 8.230 nan 0.000 0.432 83 I N -1.334 119.206 120.570 -0.051 0.000 2.127 83 I HA -0.351 3.819 4.170 0.000 0.000 0.241 83 I C 2.452 178.492 176.117 -0.128 0.000 1.075 83 I CA 1.739 62.969 61.300 -0.115 0.000 1.334 83 I CB -0.386 37.498 38.000 -0.194 0.000 1.040 83 I HN 0.120 nan 8.210 nan 0.000 0.405 84 Y N 0.571 120.836 120.300 -0.058 0.000 2.181 84 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 84 Y C 2.523 178.401 175.900 -0.038 0.000 1.146 84 Y CA 2.059 60.131 58.100 -0.047 0.000 1.164 84 Y CB -0.486 37.943 38.460 -0.053 0.000 0.982 84 Y HN 0.249 nan 8.280 nan 0.000 0.515 85 N N 0.349 119.115 118.700 0.111 0.000 2.120 85 N HA -0.186 4.554 4.740 0.000 0.000 0.188 85 N C 1.496 177.020 175.510 0.023 0.000 1.024 85 N CA 1.777 54.859 53.050 0.052 0.000 0.852 85 N CB -0.135 38.368 38.487 0.026 0.000 1.003 85 N HN 0.369 nan 8.380 nan 0.000 0.424 86 E N -0.499 119.702 120.200 0.002 0.000 2.106 86 E HA -0.118 4.232 4.350 0.000 0.000 0.192 86 E C 1.895 178.486 176.600 -0.015 0.000 0.984 86 E CA 0.970 57.362 56.400 -0.013 0.000 0.806 86 E CB -0.174 29.509 29.700 -0.028 0.000 0.750 86 E HN 0.523 nan 8.360 nan 0.000 0.458 87 A N 1.237 124.044 122.820 -0.022 0.000 1.898 87 A HA -0.131 4.189 4.320 0.000 0.000 0.216 87 A C 2.155 179.742 177.584 0.005 0.000 1.181 87 A CA 0.928 52.952 52.037 -0.022 0.000 0.620 87 A CB -0.572 18.400 19.000 -0.046 0.000 0.819 87 A HN 0.137 nan 8.150 nan 0.000 0.442 88 L N -0.867 120.371 121.223 0.025 0.000 2.275 88 L HA -0.115 4.225 4.340 0.000 0.000 0.215 88 L C 1.987 178.865 176.870 0.013 0.000 1.119 88 L CA 1.076 55.933 54.840 0.027 0.000 0.790 88 L CB -0.350 41.732 42.059 0.038 0.000 0.919 88 L HN 0.337 nan 8.230 nan 0.000 0.443 89 K N 0.476 120.881 120.400 0.007 0.000 2.487 89 K HA 0.134 4.454 4.320 0.000 0.000 0.192 89 K C 1.087 177.686 176.600 -0.001 0.000 1.027 89 K CA 0.361 56.650 56.287 0.002 0.000 1.054 89 K CB 0.092 32.592 32.500 -0.000 0.000 0.824 89 K HN 0.325 nan 8.250 nan 0.000 0.510 90 G N 0.000 108.799 108.800 -0.001 0.000 5.446 90 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 90 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 90 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 90 G HN 0.000 nan 8.290 nan 0.000 0.925