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 3cyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPNKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA KGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.419 177.584 -0.275 0.000 1.274 1 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 1 A CB 0.000 18.884 19.000 -0.193 0.000 0.831 2 P HA 0.651 nan 4.420 nan 0.000 0.274 2 P C 0.055 177.187 177.300 -0.281 0.000 1.256 2 P CA 0.015 62.925 63.100 -0.317 0.000 0.795 2 P CB 0.565 32.055 31.700 -0.351 0.000 1.038 3 A N 0.622 123.326 122.820 -0.193 0.000 2.462 3 A HA 0.289 4.609 4.320 -0.000 0.000 0.243 3 A C 0.204 177.670 177.584 -0.197 0.000 1.076 3 A CA -0.479 51.463 52.037 -0.158 0.000 0.773 3 A CB 0.036 18.970 19.000 -0.111 0.000 1.010 3 A HN 0.482 nan 8.150 nan 0.000 0.493 4 V N 3.843 123.646 119.914 -0.185 0.000 2.686 4 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 4 V C -2.032 173.915 176.094 -0.246 0.000 1.055 4 V CA -1.593 60.541 62.300 -0.278 0.000 1.050 4 V CB 0.658 32.336 31.823 -0.243 0.000 0.984 4 V HN 0.856 nan 8.190 nan 0.000 0.482 5 P HA 0.189 nan 4.420 nan 0.000 0.268 5 P C -0.241 177.022 177.300 -0.062 0.000 1.204 5 P CA 0.013 63.034 63.100 -0.131 0.000 0.768 5 P CB 0.314 31.988 31.700 -0.042 0.000 0.842 6 N N 1.097 119.785 118.700 -0.019 0.000 2.280 6 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 6 N C -0.081 175.441 175.510 0.021 0.000 1.109 6 N CA 0.350 53.401 53.050 0.002 0.000 0.855 6 N CB 0.193 38.674 38.487 -0.010 0.000 0.974 6 N HN 0.274 nan 8.380 nan 0.000 0.482 7 K N 0.017 120.439 120.400 0.038 0.000 2.395 7 K HA 0.553 4.873 4.320 -0.000 0.000 0.247 7 K C -2.764 173.879 176.600 0.071 0.000 0.973 7 K CA -2.111 54.200 56.287 0.039 0.000 0.828 7 K CB 1.732 34.251 32.500 0.033 0.000 1.272 7 K HN -0.109 nan 8.250 nan 0.000 0.439 8 P HA 0.003 nan 4.420 nan 0.000 0.269 8 P C -1.143 176.218 177.300 0.102 0.000 1.209 8 P CA -0.539 62.596 63.100 0.058 0.000 0.776 8 P CB 0.561 32.271 31.700 0.015 0.000 0.876 9 V N -1.034 118.978 119.914 0.162 0.000 2.864 9 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 9 V C -0.256 175.924 176.094 0.144 0.000 1.073 9 V CA -1.102 61.295 62.300 0.162 0.000 0.956 9 V CB 1.847 33.799 31.823 0.216 0.000 1.023 9 V HN 0.410 nan 8.190 nan 0.000 0.435 10 E N 1.687 121.949 120.200 0.104 0.000 2.354 10 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 10 E C -1.034 175.614 176.600 0.079 0.000 1.036 10 E CA -0.548 55.902 56.400 0.084 0.000 0.876 10 E CB 1.757 31.496 29.700 0.065 0.000 1.009 10 E HN 0.564 nan 8.360 nan 0.000 0.416 11 V N 3.842 123.794 119.914 0.065 0.000 2.325 11 V HA 0.170 4.290 4.120 -0.000 0.000 0.280 11 V C -0.289 175.834 176.094 0.049 0.000 1.016 11 V CA -0.764 61.557 62.300 0.036 0.000 0.818 11 V CB 0.715 32.537 31.823 -0.002 0.000 1.019 11 V HN 0.557 nan 8.190 nan 0.000 0.434 12 K N 2.985 123.417 120.400 0.053 0.000 2.156 12 K HA 0.678 4.998 4.320 -0.000 0.000 0.271 12 K C 0.618 177.264 176.600 0.077 0.000 0.995 12 K CA -0.259 56.067 56.287 0.065 0.000 0.890 12 K CB 2.233 34.767 32.500 0.057 0.000 1.073 12 K HN 0.755 nan 8.250 nan 0.000 0.454 13 G N -0.042 108.815 108.800 0.096 0.000 2.702 13 G HA2 0.069 4.028 3.960 -0.000 0.000 0.254 13 G HA3 0.069 4.028 3.960 -0.000 0.000 0.254 13 G C 0.861 175.813 174.900 0.087 0.000 1.380 13 G CA -0.400 44.767 45.100 0.111 0.000 1.042 13 G HN 0.574 nan 8.290 nan 0.000 0.557 14 S N -1.724 114.026 115.700 0.083 0.000 2.406 14 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 14 S C 1.667 176.298 174.600 0.052 0.000 1.020 14 S CA 1.496 59.730 58.200 0.057 0.000 0.965 14 S CB -0.024 63.203 63.200 0.044 0.000 0.798 14 S HN 0.590 nan 8.310 nan 0.000 0.488 15 Q N -0.129 119.708 119.800 0.061 0.000 2.471 15 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 15 Q C -0.038 176.003 176.000 0.068 0.000 0.850 15 Q CA 0.237 56.072 55.803 0.054 0.000 0.981 15 Q CB 0.711 29.473 28.738 0.039 0.000 1.180 15 Q HN 0.397 nan 8.270 nan 0.000 0.571 16 K N 0.888 121.347 120.400 0.097 0.000 2.238 16 K HA 0.543 4.863 4.320 -0.000 0.000 0.239 16 K C -0.859 175.814 176.600 0.121 0.000 0.987 16 K CA -0.324 56.034 56.287 0.118 0.000 0.857 16 K CB 2.159 34.760 32.500 0.170 0.000 1.154 16 K HN -0.187 nan 8.250 nan 0.000 0.439 17 T N 0.880 115.501 114.554 0.112 0.000 2.861 17 T HA 0.370 4.720 4.350 -0.000 0.000 0.287 17 T C -0.967 173.784 174.700 0.086 0.000 1.003 17 T CA -0.627 61.528 62.100 0.091 0.000 0.977 17 T CB 1.648 70.558 68.868 0.071 0.000 0.996 17 T HN 0.154 nan 8.240 nan 0.000 0.448 18 V N 4.474 124.424 119.914 0.061 0.000 2.555 18 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 18 V C -0.347 175.771 176.094 0.041 0.000 1.038 18 V CA -0.993 61.316 62.300 0.016 0.000 0.887 18 V CB 1.902 33.686 31.823 -0.064 0.000 0.991 18 V HN 0.782 nan 8.190 nan 0.000 0.434 19 M N 4.914 124.536 119.600 0.038 0.000 2.146 19 M HA 0.393 4.873 4.480 -0.000 0.000 0.357 19 M C -0.757 175.595 176.300 0.086 0.000 1.261 19 M CA -0.247 55.091 55.300 0.063 0.000 1.106 19 M CB 0.487 33.109 32.600 0.036 0.000 1.612 19 M HN 0.593 nan 8.290 nan 0.000 0.470 20 F N 7.252 127.191 119.950 -0.017 0.000 2.411 20 F HA 0.668 5.195 4.527 -0.000 0.000 0.352 20 F C -2.338 173.461 175.800 -0.002 0.000 1.123 20 F CA -2.194 55.781 58.000 -0.041 0.000 1.044 20 F CB 1.386 40.321 39.000 -0.108 0.000 1.135 20 F HN 0.315 nan 8.300 nan 0.000 0.461 21 P HA 0.293 nan 4.420 nan 0.000 0.301 21 P C -0.676 176.183 177.300 -0.735 0.000 1.338 21 P CA -0.199 62.579 63.100 -0.536 0.000 0.834 21 P CB 1.430 32.956 31.700 -0.290 0.000 0.967 22 H N 2.152 121.044 119.070 -0.297 0.000 2.470 22 H HA 0.024 4.580 4.556 -0.000 0.000 0.289 22 H C 2.087 177.433 175.328 0.030 0.000 1.033 22 H CA 2.020 58.056 56.048 -0.019 0.000 1.331 22 H CB -0.198 29.643 29.762 0.132 0.000 1.414 22 H HN 0.486 nan 8.280 nan 0.000 0.545 23 A N 1.431 124.287 122.820 0.059 0.000 1.892 23 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 23 A C -0.122 177.434 177.584 -0.047 0.000 1.188 23 A CA 1.630 53.676 52.037 0.014 0.000 0.631 23 A CB -1.361 17.631 19.000 -0.013 0.000 0.822 23 A HN 0.354 nan 8.150 nan 0.000 0.447 24 P HA -0.047 nan 4.420 nan 0.000 0.237 24 P C -0.034 177.065 177.300 -0.336 0.000 1.178 24 P CA 1.114 64.047 63.100 -0.278 0.000 0.766 24 P CB -0.316 31.146 31.700 -0.396 0.000 0.876 25 H N -1.363 117.701 119.070 -0.010 0.000 2.505 25 H HA 0.166 4.721 4.556 -0.000 0.000 0.286 25 H C 1.762 177.141 175.328 0.085 0.000 1.072 25 H CA -0.162 55.918 56.048 0.052 0.000 1.141 25 H CB 0.041 29.863 29.762 0.099 0.000 1.550 25 H HN 0.142 nan 8.280 nan 0.000 0.547 26 E N 1.617 121.896 120.200 0.132 0.000 2.171 26 E HA -0.222 4.127 4.350 -0.000 0.000 0.197 26 E C 0.997 177.658 176.600 0.103 0.000 0.997 26 E CA 1.162 57.632 56.400 0.115 0.000 0.810 26 E CB 0.190 29.927 29.700 0.060 0.000 0.738 26 E HN 0.360 nan 8.360 nan 0.000 0.467 27 K N -0.124 120.326 120.400 0.084 0.000 2.417 27 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 27 K C -0.499 176.155 176.600 0.091 0.000 1.023 27 K CA -0.262 56.069 56.287 0.072 0.000 1.122 27 K CB 1.067 33.594 32.500 0.045 0.000 0.850 27 K HN -0.081 nan 8.250 nan 0.000 0.521 28 V N 2.264 122.255 119.914 0.128 0.000 2.509 28 V HA 0.072 4.192 4.120 -0.000 0.000 0.284 28 V C 0.286 176.455 176.094 0.126 0.000 1.047 28 V CA -0.721 61.655 62.300 0.128 0.000 0.952 28 V CB 1.320 33.244 31.823 0.168 0.000 0.988 28 V HN 0.218 nan 8.190 nan 0.000 0.469 29 E N 2.205 122.465 120.200 0.100 0.000 2.452 29 E HA -0.016 4.334 4.350 -0.000 0.000 0.261 29 E C 0.877 177.553 176.600 0.127 0.000 0.987 29 E CA -0.253 56.209 56.400 0.102 0.000 0.926 29 E CB 0.497 30.245 29.700 0.079 0.000 0.934 29 E HN 0.821 nan 8.360 nan 0.000 0.452 30 C N 2.278 121.678 119.300 0.167 0.000 2.401 30 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 30 C C 2.475 177.569 174.990 0.173 0.000 1.233 30 C CA 0.221 59.389 59.018 0.250 0.000 1.753 30 C CB -0.749 27.197 27.740 0.344 0.000 2.029 30 C HN 0.713 nan 8.230 nan 0.000 0.478 31 V N 1.070 121.044 119.914 0.100 0.000 2.759 31 V HA -0.181 3.938 4.120 -0.000 0.000 0.256 31 V C 2.356 178.462 176.094 0.021 0.000 1.080 31 V CA 2.441 64.764 62.300 0.038 0.000 1.101 31 V CB -0.741 31.102 31.823 0.034 0.000 0.698 31 V HN 0.674 nan 8.190 nan 0.000 0.477 32 T N -0.946 113.627 114.554 0.032 0.000 2.720 32 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 32 T C 1.757 176.429 174.700 -0.047 0.000 1.037 32 T CA 2.123 64.231 62.100 0.014 0.000 1.144 32 T CB -0.361 68.521 68.868 0.023 0.000 0.864 32 T HN 0.682 nan 8.240 nan 0.000 0.444 33 C N -0.409 118.817 119.300 -0.124 0.000 2.480 33 C HA 0.152 4.612 4.460 -0.000 0.000 0.304 33 C C 1.297 176.069 174.990 -0.364 0.000 1.399 33 C CA -0.521 58.324 59.018 -0.289 0.000 1.900 33 C CB -0.620 26.831 27.740 -0.482 0.000 2.194 33 C HN 0.516 nan 8.230 nan 0.000 0.550 34 H N 2.378 121.347 119.070 -0.168 0.000 2.998 34 H HA 0.160 4.716 4.556 -0.000 0.000 0.241 34 H C 0.204 175.317 175.328 -0.359 0.000 1.852 34 H CA 0.164 56.021 56.048 -0.317 0.000 1.419 34 H CB -0.864 28.689 29.762 -0.347 0.000 1.793 34 H HN 0.724 nan 8.280 nan 0.000 0.553 35 H N -0.462 118.471 119.070 -0.229 0.000 2.745 35 H HA 0.183 4.739 4.556 -0.000 0.000 0.373 35 H C 0.295 175.488 175.328 -0.225 0.000 1.226 35 H CA -0.713 55.150 56.048 -0.307 0.000 1.435 35 H CB 0.667 29.997 29.762 -0.720 0.000 1.461 35 H HN 0.209 nan 8.280 nan 0.000 0.616 36 L N 1.188 122.423 121.223 0.020 0.000 2.467 36 L HA 0.256 4.596 4.340 -0.000 0.000 0.270 36 L C -0.370 176.565 176.870 0.109 0.000 1.205 36 L CA -0.660 54.188 54.840 0.014 0.000 0.828 36 L CB 0.730 42.818 42.059 0.047 0.000 1.101 36 L HN 0.473 nan 8.230 nan 0.000 0.479 37 V N 0.772 120.704 119.914 0.030 0.000 2.525 37 V HA 0.204 4.324 4.120 -0.000 0.000 0.299 37 V C -0.526 175.587 176.094 0.032 0.000 1.034 37 V CA -0.591 61.743 62.300 0.057 0.000 0.863 37 V CB 1.516 33.339 31.823 0.001 0.000 0.999 37 V HN 0.821 nan 8.190 nan 0.000 0.423 38 D N 3.910 124.337 120.400 0.045 0.000 2.751 38 D HA -0.191 4.448 4.640 -0.000 0.000 0.233 38 D C 1.361 177.675 176.300 0.024 0.000 1.149 38 D CA 1.916 55.934 54.000 0.029 0.000 0.682 38 D CB -1.077 39.732 40.800 0.016 0.000 1.068 38 D HN 1.531 nan 8.370 nan 0.000 0.429 39 G N -0.819 108.000 108.800 0.031 0.000 2.155 39 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.257 39 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.257 39 G C 0.252 175.159 174.900 0.013 0.000 0.983 39 G CA 0.888 46.003 45.100 0.025 0.000 0.676 39 G HN 0.518 nan 8.290 nan 0.000 0.528 40 K N 0.498 120.899 120.400 0.002 0.000 2.375 40 K HA 0.464 4.784 4.320 -0.000 0.000 0.249 40 K C 0.360 176.933 176.600 -0.045 0.000 0.942 40 K CA -0.746 55.534 56.287 -0.012 0.000 0.806 40 K CB 1.734 34.227 32.500 -0.012 0.000 1.227 40 K HN 0.493 nan 8.250 nan 0.000 0.430 41 E N 0.719 120.885 120.200 -0.057 0.000 2.390 41 E HA 0.257 4.607 4.350 -0.000 0.000 0.261 41 E C -0.726 175.766 176.600 -0.181 0.000 1.076 41 E CA -0.501 55.815 56.400 -0.141 0.000 0.905 41 E CB 1.476 31.119 29.700 -0.095 0.000 0.984 41 E HN 0.320 nan 8.360 nan 0.000 0.427 42 S N 1.978 117.457 115.700 -0.367 0.000 2.535 42 S HA 0.313 4.783 4.470 -0.000 0.000 0.272 42 S C -1.614 172.688 174.600 -0.496 0.000 1.149 42 S CA -0.698 57.343 58.200 -0.264 0.000 0.888 42 S CB 0.719 63.807 63.200 -0.186 0.000 1.110 42 S HN 0.571 nan 8.310 nan 0.000 0.463 43 Y N 1.987 122.212 120.300 -0.126 0.000 2.706 43 Y HA 0.527 5.077 4.550 -0.000 0.000 0.255 43 Y C 1.095 176.935 175.900 -0.101 0.000 1.163 43 Y CA -0.062 57.905 58.100 -0.222 0.000 1.174 43 Y CB 0.448 38.717 38.460 -0.318 0.000 1.200 43 Y HN 0.819 nan 8.280 nan 0.000 0.544 44 A N 0.846 123.684 122.820 0.030 0.000 2.406 44 A HA 0.200 4.520 4.320 -0.000 0.000 0.243 44 A C 0.404 178.018 177.584 0.050 0.000 1.082 44 A CA -0.511 51.544 52.037 0.031 0.000 0.786 44 A CB 0.317 19.315 19.000 -0.003 0.000 1.029 44 A HN 0.365 nan 8.150 nan 0.000 0.495 45 K N 0.485 120.913 120.400 0.046 0.000 2.489 45 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 45 K C 0.972 177.594 176.600 0.038 0.000 1.000 45 K CA 0.014 56.331 56.287 0.049 0.000 1.012 45 K CB 0.198 32.724 32.500 0.043 0.000 0.903 45 K HN 0.730 nan 8.250 nan 0.000 0.485 46 C N 1.821 121.142 119.300 0.034 0.000 2.403 46 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 46 C C 2.061 177.129 174.990 0.129 0.000 1.248 46 C CA 0.989 60.056 59.018 0.081 0.000 1.762 46 C CB -1.013 26.744 27.740 0.028 0.000 2.014 46 C HN 1.016 nan 8.230 nan 0.000 0.486 47 G N 0.133 108.983 108.800 0.084 0.000 3.314 47 G HA2 0.220 4.180 3.960 -0.000 0.000 0.238 47 G HA3 0.220 4.180 3.960 -0.000 0.000 0.238 47 G C 0.429 175.358 174.900 0.049 0.000 1.184 47 G CA 0.068 45.219 45.100 0.086 0.000 0.806 47 G HN 0.455 nan 8.290 nan 0.000 0.536 48 S N -0.055 115.661 115.700 0.028 0.000 2.576 48 S HA 0.225 4.695 4.470 -0.000 0.000 0.272 48 S C 1.011 175.610 174.600 -0.003 0.000 1.352 48 S CA -0.220 57.986 58.200 0.009 0.000 1.021 48 S CB 0.930 64.127 63.200 -0.006 0.000 0.887 48 S HN 0.330 nan 8.310 nan 0.000 0.542 49 S N 1.156 116.855 115.700 -0.001 0.000 2.546 49 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 49 S C 1.378 175.965 174.600 -0.021 0.000 1.290 49 S CA 0.736 58.933 58.200 -0.006 0.000 1.069 49 S CB -0.452 62.746 63.200 -0.002 0.000 0.846 49 S HN 1.285 nan 8.310 nan 0.000 0.495 50 G N 2.911 111.695 108.800 -0.028 0.000 2.179 50 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 50 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 50 G C 0.601 175.450 174.900 -0.084 0.000 0.977 50 G CA 0.235 45.309 45.100 -0.042 0.000 0.641 50 G HN 0.802 nan 8.290 nan 0.000 0.533 51 C N -1.183 118.052 119.300 -0.109 0.000 2.619 51 C HA 0.602 5.062 4.460 -0.000 0.000 0.073 51 C C 0.952 175.745 174.990 -0.330 0.000 2.364 51 C CA -0.293 58.573 59.018 -0.253 0.000 1.846 51 C CB -0.145 27.478 27.740 -0.194 0.000 2.824 51 C HN 0.457 nan 8.230 nan 0.000 0.336 52 H N 2.094 121.190 119.070 0.043 0.000 2.588 52 H HA 0.159 4.715 4.556 -0.000 0.000 0.223 52 H C -0.245 175.113 175.328 0.049 0.000 1.804 52 H CA 0.162 56.244 56.048 0.057 0.000 1.269 52 H CB -0.589 29.211 29.762 0.065 0.000 1.670 52 H HN 0.651 nan 8.280 nan 0.000 0.539 53 D N -0.988 119.461 120.400 0.082 0.000 2.328 53 D HA -0.090 4.549 4.640 -0.000 0.000 0.226 53 D C 0.193 176.533 176.300 0.065 0.000 1.066 53 D CA -0.162 53.876 54.000 0.063 0.000 0.861 53 D CB 0.248 41.065 40.800 0.028 0.000 0.912 53 D HN 0.113 nan 8.370 nan 0.000 0.521 54 D N 0.944 121.395 120.400 0.083 0.000 2.396 54 D HA 0.092 4.732 4.640 -0.000 0.000 0.225 54 D C 0.879 177.231 176.300 0.087 0.000 1.121 54 D CA -0.438 53.604 54.000 0.069 0.000 0.853 54 D CB 0.825 41.659 40.800 0.057 0.000 1.043 54 D HN 0.094 nan 8.370 nan 0.000 0.500 55 L N 2.815 124.082 121.223 0.073 0.000 2.591 55 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 55 L C 1.873 178.784 176.870 0.069 0.000 1.133 55 L CA 0.591 55.481 54.840 0.084 0.000 0.880 55 L CB -0.102 42.001 42.059 0.073 0.000 1.033 55 L HN 0.436 nan 8.230 nan 0.000 0.450 56 T N -3.993 110.585 114.554 0.040 0.000 2.999 56 T HA 0.309 4.659 4.350 -0.000 0.000 0.247 56 T C 0.949 175.633 174.700 -0.027 0.000 1.012 56 T CA 0.280 62.382 62.100 0.004 0.000 1.048 56 T CB 0.218 69.082 68.868 -0.007 0.000 1.020 56 T HN 0.097 nan 8.240 nan 0.000 0.478 57 A N 1.822 124.638 122.820 -0.007 0.000 2.386 57 A HA 0.503 4.823 4.320 -0.000 0.000 0.248 57 A C 1.111 178.674 177.584 -0.035 0.000 1.082 57 A CA -0.491 51.527 52.037 -0.032 0.000 0.789 57 A CB 0.428 19.418 19.000 -0.018 0.000 1.025 57 A HN 0.323 nan 8.150 nan 0.000 0.490 58 K N 0.556 120.898 120.400 -0.098 0.000 2.354 58 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 58 K C -0.167 176.505 176.600 0.120 0.000 1.038 58 K CA 0.665 56.889 56.287 -0.104 0.000 1.052 58 K CB 0.330 32.637 32.500 -0.322 0.000 0.861 58 K HN 0.644 nan 8.250 nan 0.000 0.535 59 K N 0.259 120.641 120.400 -0.029 0.000 2.435 59 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 59 K C -0.378 175.996 176.600 -0.378 0.000 0.954 59 K CA -0.737 55.387 56.287 -0.272 0.000 0.820 59 K CB 2.496 34.869 32.500 -0.212 0.000 1.292 59 K HN 0.107 nan 8.250 nan 0.000 0.436 60 G N 0.945 109.285 108.800 -0.766 0.000 2.617 60 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 60 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 60 G C 0.231 175.031 174.900 -0.167 0.000 1.214 60 G CA -0.465 44.404 45.100 -0.386 0.000 0.796 60 G HN 0.660 nan 8.290 nan 0.000 0.654 61 E N 0.230 120.425 120.200 -0.009 0.000 2.204 61 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 61 E C 1.992 178.756 176.600 0.273 0.000 0.990 61 E CA 1.507 58.009 56.400 0.170 0.000 0.821 61 E CB -0.050 29.726 29.700 0.126 0.000 0.750 61 E HN 0.580 nan 8.360 nan 0.000 0.477 62 K N 0.400 120.896 120.400 0.161 0.000 2.426 62 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 62 K C 0.663 177.387 176.600 0.207 0.000 1.028 62 K CA -0.005 56.386 56.287 0.173 0.000 1.047 62 K CB 0.276 32.819 32.500 0.071 0.000 0.821 62 K HN -0.117 nan 8.250 nan 0.000 0.513 63 S N 1.128 116.946 115.700 0.197 0.000 2.474 63 S HA 0.083 4.553 4.470 -0.000 0.000 0.276 63 S C 0.959 175.699 174.600 0.233 0.000 1.227 63 S CA -0.630 57.690 58.200 0.200 0.000 1.050 63 S CB 0.670 63.980 63.200 0.183 0.000 0.939 63 S HN 0.182 nan 8.310 nan 0.000 0.490 64 L N 6.610 127.957 121.223 0.207 0.000 2.093 64 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 64 L C 1.801 178.775 176.870 0.175 0.000 1.085 64 L CA 1.899 56.825 54.840 0.144 0.000 0.755 64 L CB -1.166 40.976 42.059 0.139 0.000 0.904 64 L HN 0.946 nan 8.230 nan 0.000 0.435 65 Y N -1.420 118.973 120.300 0.155 0.000 2.165 65 Y HA -0.362 4.188 4.550 -0.000 0.000 0.286 65 Y C 2.502 178.582 175.900 0.301 0.000 1.155 65 Y CA 2.251 60.506 58.100 0.259 0.000 1.164 65 Y CB -0.554 37.995 38.460 0.149 0.000 0.978 65 Y HN 0.356 nan 8.280 nan 0.000 0.513 66 Y N 0.296 120.759 120.300 0.272 0.000 2.200 66 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 66 Y C 2.542 178.442 175.900 -0.000 0.000 1.137 66 Y CA 2.150 60.343 58.100 0.155 0.000 1.163 66 Y CB -0.700 37.841 38.460 0.135 0.000 0.988 66 Y HN 0.062 nan 8.280 nan 0.000 0.518 67 V N -2.910 116.974 119.914 -0.050 0.000 2.970 67 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 67 V C 1.777 177.697 176.094 -0.291 0.000 1.100 67 V CA 1.451 63.606 62.300 -0.241 0.000 1.122 67 V CB -1.036 30.559 31.823 -0.381 0.000 0.721 67 V HN 0.226 nan 8.190 nan 0.000 0.483 68 V N 0.803 120.547 119.914 -0.283 0.000 2.426 68 V HA -0.002 4.118 4.120 -0.000 0.000 0.242 68 V C 2.320 178.107 176.094 -0.510 0.000 1.036 68 V CA 2.169 64.208 62.300 -0.435 0.000 1.044 68 V CB -0.633 30.863 31.823 -0.545 0.000 0.688 68 V HN 0.640 nan 8.190 nan 0.000 0.462 69 H N -0.381 118.456 119.070 -0.389 0.000 2.648 69 H HA 0.542 5.098 4.556 -0.000 0.000 0.265 69 H C 1.075 176.235 175.328 -0.279 0.000 0.961 69 H CA 0.363 56.195 56.048 -0.360 0.000 1.185 69 H CB 0.004 29.417 29.762 -0.581 0.000 1.449 69 H HN 0.420 nan 8.280 nan 0.000 0.523 70 A N 1.241 123.904 122.820 -0.261 0.000 2.511 70 A HA 0.001 4.321 4.320 -0.000 0.000 0.242 70 A C 1.141 178.607 177.584 -0.196 0.000 1.069 70 A CA 0.044 51.897 52.037 -0.308 0.000 0.763 70 A CB 0.362 18.899 19.000 -0.772 0.000 1.001 70 A HN 0.427 nan 8.150 nan 0.000 0.498 71 K N 1.298 121.635 120.400 -0.104 0.000 2.262 71 K HA 0.132 4.451 4.320 -0.000 0.000 0.200 71 K C 0.920 177.484 176.600 -0.061 0.000 1.049 71 K CA 0.975 57.224 56.287 -0.064 0.000 0.979 71 K CB 0.244 32.732 32.500 -0.020 0.000 0.773 71 K HN 0.877 nan 8.250 nan 0.000 0.474 72 G N 0.284 109.046 108.800 -0.064 0.000 2.687 72 G HA2 0.198 4.158 3.960 -0.000 0.000 0.291 72 G HA3 0.198 4.158 3.960 -0.000 0.000 0.291 72 G C -1.244 173.631 174.900 -0.043 0.000 1.420 72 G CA -0.392 44.681 45.100 -0.046 0.000 0.796 72 G HN 0.218 nan 8.290 nan 0.000 0.485 73 E N -1.043 119.140 120.200 -0.029 0.000 2.252 73 E HA -0.210 4.140 4.350 -0.000 0.000 0.218 73 E C -1.361 175.226 176.600 -0.021 0.000 1.253 73 E CA 0.482 56.872 56.400 -0.017 0.000 0.705 73 E CB -1.624 28.081 29.700 0.008 0.000 1.172 73 E HN 0.243 nan 8.360 nan 0.000 0.369 74 L N 0.803 121.993 121.223 -0.056 0.000 2.303 74 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 74 L C 1.505 178.306 176.870 -0.116 0.000 1.011 74 L CA -0.429 54.370 54.840 -0.067 0.000 0.818 74 L CB 1.268 43.267 42.059 -0.100 0.000 1.326 74 L HN 0.085 nan 8.230 nan 0.000 0.435 75 K N -0.312 119.983 120.400 -0.175 0.000 2.366 75 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 75 K C -0.318 175.880 176.600 -0.670 0.000 1.044 75 K CA 0.717 56.780 56.287 -0.373 0.000 0.973 75 K CB 0.084 32.340 32.500 -0.407 0.000 0.767 75 K HN 0.391 nan 8.250 nan 0.000 0.475 76 H N -1.393 117.604 119.070 -0.122 0.000 2.985 76 H HA 0.182 4.738 4.556 -0.000 0.000 0.360 76 H C -0.709 174.551 175.328 -0.113 0.000 1.221 76 H CA -0.698 55.274 56.048 -0.127 0.000 1.121 76 H CB 1.674 31.315 29.762 -0.201 0.000 1.854 76 H HN -0.217 nan 8.280 nan 0.000 0.551 77 T N 1.810 116.386 114.554 0.038 0.000 2.794 77 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 77 T C 0.798 175.443 174.700 -0.092 0.000 0.949 77 T CA -0.461 61.617 62.100 -0.037 0.000 1.101 77 T CB 0.324 69.178 68.868 -0.023 0.000 0.905 77 T HN 0.588 nan 8.240 nan 0.000 0.516 78 S N 1.574 117.190 115.700 -0.140 0.000 2.669 78 S HA 0.176 4.646 4.470 -0.000 0.000 0.270 78 S C 1.650 176.107 174.600 -0.238 0.000 1.225 78 S CA -0.876 57.198 58.200 -0.210 0.000 0.991 78 S CB 0.438 63.488 63.200 -0.249 0.000 0.987 78 S HN 0.800 nan 8.310 nan 0.000 0.552 79 C N 0.467 119.573 119.300 -0.324 0.000 2.413 79 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 79 C C 2.676 177.404 174.990 -0.437 0.000 1.236 79 C CA 0.167 58.928 59.018 -0.429 0.000 1.735 79 C CB -1.611 25.834 27.740 -0.491 0.000 2.031 79 C HN 0.781 nan 8.230 nan 0.000 0.474 80 L N 1.074 122.109 121.223 -0.313 0.000 2.141 80 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 80 L C 2.836 179.654 176.870 -0.086 0.000 1.094 80 L CA 2.017 56.755 54.840 -0.170 0.000 0.763 80 L CB -1.579 40.408 42.059 -0.120 0.000 0.908 80 L HN 0.380 nan 8.230 nan 0.000 0.437 81 A N -0.778 121.980 122.820 -0.104 0.000 1.877 81 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 81 A C 2.584 180.160 177.584 -0.013 0.000 1.186 81 A CA 1.828 53.831 52.037 -0.057 0.000 0.620 81 A CB -1.204 17.751 19.000 -0.074 0.000 0.822 81 A HN 0.534 nan 8.150 nan 0.000 0.443 82 C N -0.811 118.482 119.300 -0.012 0.000 2.446 82 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 82 C C 2.540 177.621 174.990 0.152 0.000 1.275 82 C CA 1.300 60.355 59.018 0.060 0.000 1.727 82 C CB -1.640 26.145 27.740 0.075 0.000 2.010 82 C HN 0.715 nan 8.230 nan 0.000 0.486 83 H N -0.534 118.534 119.070 -0.004 0.000 2.421 83 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 83 H C 2.621 177.946 175.328 -0.004 0.000 1.087 83 H CA 1.356 57.404 56.048 0.001 0.000 1.330 83 H CB -0.023 29.738 29.762 -0.001 0.000 1.388 83 H HN 0.568 nan 8.280 nan 0.000 0.526 84 S N 0.704 116.473 115.700 0.115 0.000 2.399 84 S HA -0.130 4.339 4.470 -0.000 0.000 0.231 84 S C 1.884 176.507 174.600 0.038 0.000 1.022 84 S CA 1.156 59.391 58.200 0.057 0.000 0.983 84 S CB 0.042 63.262 63.200 0.033 0.000 0.803 84 S HN 0.355 nan 8.310 nan 0.000 0.480 85 K N 0.266 120.690 120.400 0.040 0.000 2.103 85 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 85 K C 2.021 178.632 176.600 0.019 0.000 1.052 85 K CA 1.177 57.479 56.287 0.025 0.000 0.945 85 K CB -0.227 32.288 32.500 0.025 0.000 0.722 85 K HN 0.231 nan 8.250 nan 0.000 0.443 86 V N 0.996 120.924 119.914 0.023 0.000 2.358 86 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 86 V C 2.169 178.252 176.094 -0.018 0.000 1.047 86 V CA 1.422 63.719 62.300 -0.006 0.000 1.035 86 V CB -0.225 31.579 31.823 -0.033 0.000 0.658 86 V HN 0.073 nan 8.190 nan 0.000 0.452 87 V N 0.335 120.242 119.914 -0.013 0.000 2.594 87 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 87 V C 2.621 178.712 176.094 -0.006 0.000 1.069 87 V CA 1.699 63.991 62.300 -0.015 0.000 1.082 87 V CB -0.927 30.894 31.823 -0.003 0.000 0.680 87 V HN 0.561 nan 8.190 nan 0.000 0.469 88 A N -0.361 122.459 122.820 0.000 0.000 1.969 88 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 88 A C 2.142 179.724 177.584 -0.003 0.000 1.169 88 A CA 1.696 53.733 52.037 0.001 0.000 0.635 88 A CB -0.288 18.715 19.000 0.004 0.000 0.810 88 A HN 0.630 nan 8.150 nan 0.000 0.445 89 E N -0.915 119.281 120.200 -0.006 0.000 2.318 89 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 89 E C -0.095 176.497 176.600 -0.014 0.000 0.998 89 E CA 0.433 56.828 56.400 -0.008 0.000 0.859 89 E CB 0.191 29.886 29.700 -0.007 0.000 0.812 89 E HN 0.393 nan 8.360 nan 0.000 0.492 90 K N 0.956 121.344 120.400 -0.019 0.000 2.827 90 K HA 0.161 4.481 4.320 -0.000 0.000 0.186 90 K C -2.335 174.250 176.600 -0.024 0.000 1.093 90 K CA -1.299 54.974 56.287 -0.025 0.000 0.993 90 K CB 1.666 34.144 32.500 -0.036 0.000 1.199 90 K HN -0.126 nan 8.250 nan 0.000 0.598 91 P HA -0.222 nan 4.420 nan 0.000 0.225 91 P C 0.907 178.198 177.300 -0.015 0.000 1.148 91 P CA 1.043 64.135 63.100 -0.013 0.000 0.779 91 P CB 0.262 31.958 31.700 -0.007 0.000 0.780 92 E N 0.460 120.649 120.200 -0.018 0.000 2.333 92 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 92 E C 1.422 178.007 176.600 -0.024 0.000 1.007 92 E CA 0.856 57.245 56.400 -0.019 0.000 0.845 92 E CB -0.944 28.744 29.700 -0.021 0.000 0.766 92 E HN 0.349 nan 8.360 nan 0.000 0.507 93 L N 0.600 121.804 121.223 -0.033 0.000 2.653 93 L HA 0.196 4.536 4.340 -0.000 0.000 0.231 93 L C 2.361 179.209 176.870 -0.036 0.000 1.153 93 L CA -0.173 54.639 54.840 -0.046 0.000 0.933 93 L CB -0.066 41.948 42.059 -0.074 0.000 1.175 93 L HN 0.023 nan 8.230 nan 0.000 0.473 94 K N 1.380 121.769 120.400 -0.018 0.000 2.020 94 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 94 K C 2.125 178.730 176.600 0.009 0.000 1.050 94 K CA 1.698 57.983 56.287 -0.003 0.000 0.929 94 K CB 0.112 32.615 32.500 0.004 0.000 0.714 94 K HN 0.144 nan 8.250 nan 0.000 0.443 95 K N 0.079 120.484 120.400 0.008 0.000 2.103 95 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 95 K C 1.578 178.190 176.600 0.021 0.000 1.052 95 K CA 1.714 58.013 56.287 0.020 0.000 0.945 95 K CB 0.028 32.538 32.500 0.017 0.000 0.722 95 K HN 0.166 nan 8.250 nan 0.000 0.443 96 D N 0.729 121.128 120.400 -0.000 0.000 2.144 96 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 96 D C 1.744 178.042 176.300 -0.004 0.000 0.984 96 D CA 1.085 55.080 54.000 -0.008 0.000 0.834 96 D CB 0.117 40.894 40.800 -0.038 0.000 0.955 96 D HN 0.249 nan 8.370 nan 0.000 0.465 97 L N -0.367 120.844 121.223 -0.020 0.000 2.463 97 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 97 L C 1.844 178.809 176.870 0.158 0.000 1.088 97 L CA 0.924 55.758 54.840 -0.011 0.000 0.849 97 L CB 0.203 42.115 42.059 -0.245 0.000 1.012 97 L HN 0.068 nan 8.230 nan 0.000 0.468 98 T N -4.358 110.256 114.554 0.100 0.000 3.004 98 T HA 0.198 4.548 4.350 -0.000 0.000 0.266 98 T C 0.967 175.728 174.700 0.100 0.000 0.986 98 T CA 0.112 62.278 62.100 0.109 0.000 0.902 98 T CB 0.247 69.165 68.868 0.084 0.000 1.118 98 T HN 0.091 nan 8.240 nan 0.000 0.522 99 G N 0.130 108.985 108.800 0.092 0.000 2.491 99 G HA2 0.353 4.313 3.960 -0.000 0.000 0.242 99 G HA3 0.353 4.313 3.960 -0.000 0.000 0.242 99 G C 0.857 175.841 174.900 0.141 0.000 1.266 99 G CA -0.313 44.844 45.100 0.094 0.000 0.844 99 G HN 0.448 nan 8.290 nan 0.000 0.571 100 C N 1.014 120.384 119.300 0.117 0.000 2.563 100 C HA 0.552 5.012 4.460 -0.000 0.000 0.268 100 C C 1.527 176.565 174.990 0.080 0.000 1.365 100 C CA 0.492 59.582 59.018 0.120 0.000 1.754 100 C CB -1.520 26.253 27.740 0.055 0.000 1.932 100 C HN 0.902 nan 8.230 nan 0.000 0.536 101 A N -0.356 122.513 122.820 0.081 0.000 2.515 101 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 101 A C 0.147 177.777 177.584 0.076 0.000 1.059 101 A CA -0.468 51.612 52.037 0.071 0.000 0.698 101 A CB 0.531 19.550 19.000 0.033 0.000 1.289 101 A HN 0.355 nan 8.150 nan 0.000 0.404 102 K N -0.132 120.314 120.400 0.078 0.000 3.069 102 K HA -0.170 4.150 4.320 -0.000 0.000 0.267 102 K C 0.405 177.041 176.600 0.060 0.000 1.082 102 K CA 1.082 57.406 56.287 0.060 0.000 0.782 102 K CB -2.092 30.433 32.500 0.040 0.000 1.230 102 K HN 1.169 nan 8.250 nan 0.000 0.488 103 S N -1.140 114.611 115.700 0.085 0.000 2.767 103 S HA 0.452 4.922 4.470 -0.000 0.000 0.300 103 S C 1.018 175.645 174.600 0.045 0.000 1.123 103 S CA -1.083 57.156 58.200 0.066 0.000 0.992 103 S CB 1.526 64.781 63.200 0.092 0.000 1.138 103 S HN 0.005 nan 8.310 nan 0.000 0.550 104 K N -0.055 120.358 120.400 0.021 0.000 2.288 104 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 104 K C 1.866 178.458 176.600 -0.013 0.000 1.048 104 K CA 0.713 57.001 56.287 0.002 0.000 0.956 104 K CB -1.058 31.434 32.500 -0.013 0.000 0.746 104 K HN 0.646 nan 8.250 nan 0.000 0.461 105 C N -0.276 119.001 119.300 -0.039 0.000 2.492 105 C HA 0.046 4.506 4.460 -0.000 0.000 0.279 105 C C 1.004 175.841 174.990 -0.256 0.000 1.335 105 C CA -0.028 58.884 59.018 -0.177 0.000 1.734 105 C CB -0.503 27.061 27.740 -0.294 0.000 2.027 105 C HN 0.362 nan 8.230 nan 0.000 0.496 106 H N 0.454 119.558 119.070 0.057 0.000 2.423 106 H HA 0.304 4.860 4.556 -0.000 0.000 0.237 106 H C -2.496 172.857 175.328 0.043 0.000 1.391 106 H CA -1.658 54.423 56.048 0.056 0.000 1.453 106 H CB 0.117 29.919 29.762 0.067 0.000 1.484 106 H HN 0.314 nan 8.280 nan 0.000 0.505 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.146 63.100 0.077 0.000 0.800 107 P CB 0.000 31.730 31.700 0.050 0.000 0.726