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 3fnj_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.491 38.487 0.006 0.000 1.341 3 D N 1.834 122.240 120.400 0.011 0.000 2.144 3 D HA -0.058 4.582 4.640 0.000 0.000 0.199 3 D C 1.522 177.832 176.300 0.016 0.000 0.984 3 D CA 1.068 55.077 54.000 0.014 0.000 0.834 3 D CB 0.062 40.870 40.800 0.014 0.000 0.955 3 D HN 0.397 nan 8.370 nan 0.000 0.465 4 K N 0.699 121.107 120.400 0.014 0.000 2.063 4 K HA -0.125 4.195 4.320 0.000 0.000 0.208 4 K C 2.078 178.688 176.600 0.016 0.000 1.048 4 K CA 1.009 57.306 56.287 0.015 0.000 0.928 4 K CB 0.021 32.528 32.500 0.011 0.000 0.713 4 K HN 0.087 nan 8.250 nan 0.000 0.442 5 K N 0.473 120.879 120.400 0.010 0.000 2.155 5 K HA -0.021 4.299 4.320 0.000 0.000 0.203 5 K C 2.038 178.648 176.600 0.016 0.000 1.052 5 K CA 0.836 57.127 56.287 0.007 0.000 0.948 5 K CB 0.028 32.528 32.500 -0.000 0.000 0.728 5 K HN 0.131 nan 8.250 nan 0.000 0.448 6 I N 0.653 121.235 120.570 0.020 0.000 2.439 6 I HA -0.205 3.965 4.170 0.000 0.000 0.251 6 I C 2.387 178.527 176.117 0.039 0.000 1.139 6 I CA 0.938 62.255 61.300 0.028 0.000 1.438 6 I CB -0.022 37.992 38.000 0.024 0.000 1.085 6 I HN 0.167 nan 8.210 nan 0.000 0.427 7 E N 1.417 121.640 120.200 0.037 0.000 2.047 7 E HA -0.252 4.098 4.350 0.000 0.000 0.191 7 E C 2.063 178.701 176.600 0.063 0.000 0.987 7 E CA 1.300 57.728 56.400 0.046 0.000 0.799 7 E CB -0.207 29.516 29.700 0.038 0.000 0.752 7 E HN 0.265 nan 8.360 nan 0.000 0.449 8 L N 0.346 121.603 121.223 0.057 0.000 2.017 8 L HA -0.104 4.236 4.340 0.000 0.000 0.208 8 L C 2.144 179.082 176.870 0.113 0.000 1.073 8 L CA 1.709 56.594 54.840 0.075 0.000 0.745 8 L CB -0.568 41.511 42.059 0.032 0.000 0.894 8 L HN 0.295 nan 8.230 nan 0.000 0.432 9 L N -1.241 120.030 121.223 0.080 0.000 2.083 9 L HA -0.205 4.135 4.340 0.000 0.000 0.209 9 L C 2.316 179.279 176.870 0.155 0.000 1.083 9 L CA 1.686 56.590 54.840 0.107 0.000 0.752 9 L CB -0.925 41.168 42.059 0.056 0.000 0.899 9 L HN 0.317 nan 8.230 nan 0.000 0.433 10 T N -1.390 113.233 114.554 0.115 0.000 2.737 10 T HA -0.156 4.194 4.350 0.000 0.000 0.265 10 T C 1.886 176.664 174.700 0.130 0.000 1.038 10 T CA 1.901 64.066 62.100 0.108 0.000 1.144 10 T CB -0.234 68.680 68.868 0.077 0.000 0.866 10 T HN 0.325 nan 8.240 nan 0.000 0.434 11 T N 0.836 115.470 114.554 0.133 0.000 2.777 11 T HA -0.052 4.298 4.350 0.000 0.000 0.266 11 T C 1.632 176.432 174.700 0.166 0.000 1.040 11 T CA 0.926 63.102 62.100 0.127 0.000 1.141 11 T CB -0.468 68.465 68.868 0.108 0.000 0.868 11 T HN 0.415 nan 8.240 nan 0.000 0.444 12 Y N 1.698 122.058 120.300 0.100 0.000 2.145 12 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 12 Y C 1.975 178.024 175.900 0.248 0.000 1.145 12 Y CA 1.172 59.362 58.100 0.151 0.000 1.148 12 Y CB -0.415 38.131 38.460 0.142 0.000 0.981 12 Y HN 0.107 nan 8.280 nan 0.000 0.507 13 L N -0.241 121.182 121.223 0.333 0.000 2.275 13 L HA -0.161 4.179 4.340 0.000 0.000 0.215 13 L C 2.483 179.484 176.870 0.219 0.000 1.119 13 L CA 1.307 56.318 54.840 0.285 0.000 0.790 13 L CB -0.698 41.482 42.059 0.202 0.000 0.919 13 L HN 0.347 nan 8.230 nan 0.000 0.443 14 S N -0.477 115.314 115.700 0.152 0.000 2.555 14 S HA -0.047 4.423 4.470 0.000 0.000 0.230 14 S C 1.748 176.429 174.600 0.135 0.000 0.978 14 S CA 0.445 58.729 58.200 0.139 0.000 0.934 14 S CB -0.329 62.943 63.200 0.121 0.000 0.766 14 S HN 0.409 nan 8.310 nan 0.000 0.533 15 L N -0.788 120.436 121.223 0.003 0.000 2.131 15 L HA 0.163 4.503 4.340 0.000 0.000 0.206 15 L C 0.762 177.493 176.870 -0.231 0.000 1.087 15 L CA 0.533 55.245 54.840 -0.214 0.000 0.767 15 L CB -0.367 41.353 42.059 -0.565 0.000 0.917 15 L HN 0.320 nan 8.230 nan 0.000 0.441 16 Y N -0.703 119.600 120.300 0.006 0.000 2.418 16 Y HA 0.500 5.050 4.550 0.000 0.000 0.327 16 Y C 0.104 175.991 175.900 -0.022 0.000 1.309 16 Y CA -0.744 57.362 58.100 0.010 0.000 1.423 16 Y CB 1.070 39.513 38.460 -0.028 0.000 1.423 16 Y HN -0.233 nan 8.280 nan 0.000 0.532 17 I N 0.543 121.176 120.570 0.106 0.000 2.644 17 I HA 0.184 4.354 4.170 0.000 0.000 0.291 17 I C -1.146 174.941 176.117 -0.049 0.000 1.180 17 I CA -0.818 60.417 61.300 -0.108 0.000 1.040 17 I CB 1.450 39.275 38.000 -0.292 0.000 1.255 17 I HN 0.610 nan 8.210 nan 0.000 0.422 18 D N 5.496 125.838 120.400 -0.097 0.000 2.472 18 D HA -0.088 4.553 4.640 0.000 0.000 0.237 18 D C 0.837 177.064 176.300 -0.121 0.000 1.141 18 D CA 0.504 54.419 54.000 -0.142 0.000 0.875 18 D CB 0.893 41.614 40.800 -0.132 0.000 1.192 18 D HN 0.722 nan 8.370 nan 0.000 0.450 19 H N 1.573 120.610 119.070 -0.055 0.000 2.529 19 H HA 0.018 4.574 4.556 0.000 0.000 0.277 19 H C 1.335 176.661 175.328 -0.003 0.000 0.999 19 H CA 1.355 57.416 56.048 0.020 0.000 1.256 19 H CB -0.441 29.326 29.762 0.008 0.000 1.402 19 H HN 0.572 nan 8.280 nan 0.000 0.566 20 H N -0.156 118.829 119.070 -0.142 0.000 2.457 20 H HA -0.031 4.525 4.556 0.000 0.000 0.294 20 H C 1.512 176.863 175.328 0.039 0.000 1.064 20 H CA 1.550 57.592 56.048 -0.010 0.000 1.330 20 H CB 0.405 30.093 29.762 -0.124 0.000 1.395 20 H HN 0.444 nan 8.280 nan 0.000 0.541 21 T N -0.437 114.192 114.554 0.124 0.000 2.851 21 T HA -0.080 4.270 4.350 0.000 0.000 0.262 21 T C 2.250 177.057 174.700 0.179 0.000 1.043 21 T CA 0.934 63.108 62.100 0.123 0.000 1.140 21 T CB -0.284 68.605 68.868 0.035 0.000 0.872 21 T HN 0.088 nan 8.240 nan 0.000 0.446 22 V N 1.504 121.506 119.914 0.147 0.000 2.358 22 V HA -0.027 4.093 4.120 0.000 0.000 0.246 22 V C 2.367 178.647 176.094 0.310 0.000 1.047 22 V CA 1.165 63.584 62.300 0.198 0.000 1.035 22 V CB -0.592 31.323 31.823 0.154 0.000 0.658 22 V HN 0.375 nan 8.190 nan 0.000 0.452 23 L N 0.315 121.744 121.223 0.342 0.000 2.005 23 L HA -0.080 4.260 4.340 0.000 0.000 0.207 23 L C 2.475 179.457 176.870 0.187 0.000 1.072 23 L CA 1.689 56.699 54.840 0.283 0.000 0.744 23 L CB -0.493 41.642 42.059 0.127 0.000 0.895 23 L HN 0.329 nan 8.230 nan 0.000 0.433 24 A N -0.824 122.095 122.820 0.165 0.000 2.234 24 A HA -0.179 4.141 4.320 0.000 0.000 0.216 24 A C 1.067 178.723 177.584 0.120 0.000 1.167 24 A CA 1.080 53.190 52.037 0.121 0.000 0.698 24 A CB -0.685 18.378 19.000 0.106 0.000 0.779 24 A HN 0.597 nan 8.150 nan 0.000 0.475 28 N N 1.084 119.813 118.700 0.047 0.000 2.203 28 N HA 0.420 5.160 4.740 0.000 0.000 0.207 28 N C 0.116 175.641 175.510 0.024 0.000 1.130 28 N CA 0.746 53.815 53.050 0.031 0.000 0.861 28 N CB 1.241 39.745 38.487 0.029 0.000 1.005 28 N HN 0.539 nan 8.380 nan 0.000 0.507 29 A N -0.002 122.836 122.820 0.031 0.000 2.774 29 A HA -0.252 4.068 4.320 0.000 0.000 0.290 29 A C 1.642 179.230 177.584 0.008 0.000 1.484 29 A CA 1.597 53.648 52.037 0.022 0.000 0.863 29 A CB -2.373 16.637 19.000 0.017 0.000 0.989 29 A HN 0.299 nan 8.150 nan 0.000 0.554 30 T N -0.467 114.090 114.554 0.004 0.000 2.915 30 T HA 0.240 4.590 4.350 0.000 0.000 0.269 30 T C 1.867 176.541 174.700 -0.044 0.000 1.071 30 T CA 1.441 63.528 62.100 -0.023 0.000 1.132 30 T CB -0.388 68.461 68.868 -0.031 0.000 0.878 30 T HN 2.335 nan 8.240 nan 0.000 0.479 31 G N 2.686 111.471 108.800 -0.025 0.000 2.395 31 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 31 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 31 G C 0.586 175.428 174.900 -0.097 0.000 0.953 31 G CA 1.033 46.112 45.100 -0.034 0.000 1.207 31 G HN 0.692 nan 8.290 nan 0.000 0.503 32 K N -1.427 118.855 120.400 -0.197 0.000 2.358 32 K HA 0.436 4.756 4.320 0.000 0.000 0.200 32 K C -0.120 176.201 176.600 -0.466 0.000 1.030 32 K CA -0.255 55.818 56.287 -0.356 0.000 1.097 32 K CB 0.586 32.791 32.500 -0.491 0.000 0.862 32 K HN 0.276 nan 8.250 nan 0.000 0.534 33 Y N 0.411 120.698 120.300 -0.023 0.000 2.361 33 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 33 Y C -0.845 175.027 175.900 -0.046 0.000 0.965 33 Y CA -1.791 56.294 58.100 -0.026 0.000 1.091 33 Y CB 2.328 40.801 38.460 0.020 0.000 1.182 33 Y HN -0.291 nan 8.280 nan 0.000 0.450 34 V N 4.986 124.942 119.914 0.071 0.000 2.294 34 V HA 0.277 4.397 4.120 0.000 0.000 0.272 34 V C -0.123 176.049 176.094 0.130 0.000 1.027 34 V CA -0.921 61.403 62.300 0.040 0.000 0.823 34 V CB 0.859 32.627 31.823 -0.092 0.000 1.030 34 V HN 0.552 nan 8.190 nan 0.000 0.457 35 V N 7.101 127.075 119.914 0.100 0.000 2.572 35 V HA 0.253 4.373 4.120 0.000 0.000 0.291 35 V C 0.128 176.280 176.094 0.097 0.000 1.039 35 V CA 0.073 62.425 62.300 0.087 0.000 1.055 35 V CB 1.087 32.914 31.823 0.006 0.000 0.969 35 V HN 0.600 nan 8.190 nan 0.000 0.482 36 L N 4.305 125.568 121.223 0.066 0.000 2.349 36 L HA 0.466 4.806 4.340 0.000 0.000 0.278 36 L C -0.272 176.415 176.870 -0.305 0.000 0.996 36 L CA -0.508 54.291 54.840 -0.067 0.000 0.825 36 L CB 1.943 43.945 42.059 -0.094 0.000 1.243 36 L HN 0.555 nan 8.230 nan 0.000 0.412 37 D N 3.317 123.466 120.400 -0.417 0.000 2.422 37 D HA 0.113 4.753 4.640 0.000 0.000 0.227 37 D C 0.557 176.538 176.300 -0.532 0.000 1.190 37 D CA -0.216 53.275 54.000 -0.849 0.000 0.905 37 D CB 1.596 42.068 40.800 -0.545 0.000 1.034 37 D HN 0.330 nan 8.370 nan 0.000 0.507 38 V N 2.166 121.768 119.914 -0.520 0.000 3.337 38 V HA 0.350 4.470 4.120 0.000 0.000 0.343 38 V C 0.638 176.574 176.094 -0.263 0.000 1.302 38 V CA -0.575 61.534 62.300 -0.319 0.000 1.268 38 V CB -0.948 30.726 31.823 -0.248 0.000 1.185 38 V HN 0.176 nan 8.190 nan 0.000 0.447 39 R N 0.720 121.026 120.500 -0.324 0.000 2.490 39 R HA 0.376 4.716 4.340 0.000 0.000 0.280 39 R C 0.791 177.033 176.300 -0.097 0.000 1.077 39 R CA 0.363 56.334 56.100 -0.216 0.000 1.065 39 R CB 0.377 30.427 30.300 -0.416 0.000 1.003 39 R HN 0.468 nan 8.270 nan 0.000 0.470 40 N N 0.743 119.449 118.700 0.010 0.000 2.424 40 N HA 0.035 4.775 4.740 0.000 0.000 0.178 40 N C -0.157 175.388 175.510 0.057 0.000 1.060 40 N CA -0.147 52.914 53.050 0.019 0.000 0.901 40 N CB 0.416 38.920 38.487 0.028 0.000 0.979 40 N HN 0.571 nan 8.380 nan 0.000 0.451 41 A N 2.733 125.637 122.820 0.140 0.000 2.498 41 A HA 0.166 4.486 4.320 0.000 0.000 0.239 41 A C -1.874 175.765 177.584 0.092 0.000 1.068 41 A CA -0.966 51.175 52.037 0.173 0.000 0.766 41 A CB -0.065 19.170 19.000 0.392 0.000 1.003 41 A HN 0.078 nan 8.150 nan 0.000 0.497 42 P HA 0.100 nan 4.420 nan 0.000 0.271 42 P C 0.832 178.156 177.300 0.040 0.000 1.244 42 P CA 0.545 63.669 63.100 0.040 0.000 0.793 42 P CB 0.636 32.358 31.700 0.036 0.000 0.984 43 A N 1.436 124.266 122.820 0.017 0.000 1.933 43 A HA -0.234 4.086 4.320 0.000 0.000 0.218 43 A C 2.213 179.817 177.584 0.033 0.000 1.175 43 A CA 1.959 54.003 52.037 0.012 0.000 0.628 43 A CB -1.414 17.587 19.000 0.001 0.000 0.814 43 A HN 0.736 nan 8.150 nan 0.000 0.444 44 Q N -0.596 119.227 119.800 0.038 0.000 2.291 44 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 44 Q C 1.551 177.594 176.000 0.070 0.000 0.976 44 Q CA 1.818 57.648 55.803 0.045 0.000 0.875 44 Q CB -0.468 28.291 28.738 0.035 0.000 0.927 44 Q HN 0.395 nan 8.270 nan 0.000 0.450 45 V N 1.430 121.404 119.914 0.100 0.000 2.492 45 V HA -0.119 4.001 4.120 0.000 0.000 0.241 45 V C 1.258 177.499 176.094 0.245 0.000 1.041 45 V CA 1.568 63.965 62.300 0.162 0.000 1.057 45 V CB -0.044 31.896 31.823 0.194 0.000 0.711 45 V HN 0.452 nan 8.190 nan 0.000 0.468 46 K N 2.150 122.664 120.400 0.190 0.000 2.765 46 K HA 0.185 4.505 4.320 0.000 0.000 0.246 46 K C 0.427 177.041 176.600 0.024 0.000 1.254 46 K CA -0.393 55.946 56.287 0.086 0.000 1.219 46 K CB 0.082 32.481 32.500 -0.168 0.000 1.747 46 K HN 0.223 nan 8.250 nan 0.000 0.372 47 K N 1.763 122.202 120.400 0.066 0.000 3.120 47 K HA -0.047 4.273 4.320 0.000 0.000 0.275 47 K C -0.977 175.640 176.600 0.028 0.000 0.914 47 K CA 0.140 56.451 56.287 0.040 0.000 1.125 47 K CB -0.999 31.531 32.500 0.049 0.000 1.053 47 K HN 0.698 nan 8.250 nan 0.000 0.450 48 D N -0.844 119.559 120.400 0.006 0.000 2.706 48 D HA 0.174 4.814 4.640 0.000 0.000 0.227 48 D C -0.948 175.339 176.300 -0.022 0.000 1.233 48 D CA -0.637 53.367 54.000 0.006 0.000 0.768 48 D CB 0.691 41.511 40.800 0.032 0.000 1.490 48 D HN 0.276 nan 8.370 nan 0.000 0.458 49 Q N -0.146 119.649 119.800 -0.007 0.000 2.630 49 Q HA 0.516 4.856 4.340 0.000 0.000 0.295 49 Q C -0.980 174.986 176.000 -0.057 0.000 0.944 49 Q CA -1.142 54.662 55.803 0.002 0.000 0.766 49 Q CB 1.281 30.038 28.738 0.031 0.000 1.471 49 Q HN 0.494 nan 8.270 nan 0.000 0.416 50 I N 1.690 122.128 120.570 -0.220 0.000 2.775 50 I HA -0.001 4.169 4.170 0.000 0.000 0.290 50 I C 0.623 176.672 176.117 -0.114 0.000 1.203 50 I CA 0.030 61.106 61.300 -0.375 0.000 1.433 50 I CB 0.252 37.679 38.000 -0.955 0.000 1.354 50 I HN 0.583 nan 8.210 nan 0.000 0.579 51 K N 4.723 125.126 120.400 0.005 0.000 2.524 51 K HA 0.030 4.351 4.320 0.000 0.000 0.279 51 K C 0.775 177.385 176.600 0.017 0.000 0.993 51 K CA 0.819 57.130 56.287 0.039 0.000 1.030 51 K CB 0.214 32.769 32.500 0.091 0.000 0.891 51 K HN 0.944 nan 8.250 nan 0.000 0.488 52 G N 2.033 110.845 108.800 0.020 0.000 2.367 52 G HA2 -0.160 3.800 3.960 0.000 0.000 0.295 52 G HA3 -0.160 3.800 3.960 0.000 0.000 0.295 52 G C -0.344 174.564 174.900 0.013 0.000 1.019 52 G CA 0.297 45.409 45.100 0.020 0.000 1.224 52 G HN 0.778 nan 8.290 nan 0.000 0.510 53 A N 1.536 124.363 122.820 0.011 0.000 2.401 53 A HA 0.836 5.156 4.320 0.000 0.000 0.310 53 A C 0.036 177.626 177.584 0.010 0.000 1.075 53 A CA -0.906 51.145 52.037 0.023 0.000 0.746 53 A CB 1.280 20.315 19.000 0.059 0.000 1.277 53 A HN 0.632 nan 8.150 nan 0.000 0.425 54 I N 2.019 122.593 120.570 0.006 0.000 2.342 54 I HA 0.432 4.602 4.170 0.000 0.000 0.291 54 I C 1.028 177.104 176.117 -0.069 0.000 1.010 54 I CA 0.008 61.296 61.300 -0.020 0.000 1.308 54 I CB 0.617 38.615 38.000 -0.005 0.000 1.400 54 I HN 0.780 nan 8.210 nan 0.000 0.488 58 A N 1.933 124.683 122.820 -0.117 0.000 2.125 58 A HA -0.157 4.163 4.320 0.000 0.000 0.219 58 A C 1.527 179.064 177.584 -0.079 0.000 1.156 58 A CA 1.803 53.777 52.037 -0.105 0.000 0.671 58 A CB -0.348 18.599 19.000 -0.089 0.000 0.794 58 A HN 0.641 nan 8.150 nan 0.000 0.459 59 K N -1.670 118.692 120.400 -0.065 0.000 2.393 59 K HA 0.071 4.391 4.320 0.000 0.000 0.193 59 K C -0.370 176.198 176.600 -0.053 0.000 1.026 59 K CA 0.921 57.179 56.287 -0.048 0.000 1.064 59 K CB 0.215 32.695 32.500 -0.033 0.000 0.833 59 K HN 0.183 nan 8.250 nan 0.000 0.521 60 D N 0.619 120.978 120.400 -0.069 0.000 2.503 60 D HA 0.026 4.666 4.640 0.000 0.000 0.218 60 D C 1.220 177.467 176.300 -0.088 0.000 1.183 60 D CA -0.132 53.827 54.000 -0.068 0.000 0.827 60 D CB 0.560 41.321 40.800 -0.064 0.000 1.034 60 D HN 0.051 nan 8.370 nan 0.000 0.510 61 L N 1.681 122.839 121.223 -0.107 0.000 2.042 61 L HA -0.087 4.254 4.340 0.000 0.000 0.210 61 L C 2.128 178.925 176.870 -0.122 0.000 1.076 61 L CA 1.795 56.549 54.840 -0.143 0.000 0.749 61 L CB -0.388 41.574 42.059 -0.162 0.000 0.893 61 L HN 0.001 nan 8.230 nan 0.000 0.432 62 A N -2.138 120.632 122.820 -0.084 0.000 1.968 62 A HA -0.124 4.196 4.320 0.000 0.000 0.217 62 A C 2.212 179.769 177.584 -0.046 0.000 1.169 62 A CA 1.825 53.829 52.037 -0.056 0.000 0.638 62 A CB -0.965 18.012 19.000 -0.038 0.000 0.812 62 A HN 0.484 nan 8.150 nan 0.000 0.446 63 T N -0.118 114.406 114.554 -0.049 0.000 2.867 63 T HA -0.074 4.276 4.350 0.000 0.000 0.268 63 T C 1.541 176.215 174.700 -0.044 0.000 1.057 63 T CA 1.440 63.516 62.100 -0.040 0.000 1.136 63 T CB -0.151 68.693 68.868 -0.039 0.000 0.874 63 T HN 0.520 nan 8.240 nan 0.000 0.466 64 R N 0.162 120.624 120.500 -0.064 0.000 2.552 64 R HA 0.347 4.687 4.340 0.000 0.000 0.314 64 R C 1.317 177.565 176.300 -0.086 0.000 1.041 64 R CA -0.335 55.723 56.100 -0.069 0.000 1.076 64 R CB 0.052 30.302 30.300 -0.084 0.000 1.290 64 R HN 0.193 nan 8.270 nan 0.000 0.563 65 I N 1.104 121.630 120.570 -0.073 0.000 2.236 65 I HA -0.214 3.956 4.170 0.000 0.000 0.249 65 I C 2.000 178.109 176.117 -0.014 0.000 1.102 65 I CA 1.757 63.019 61.300 -0.064 0.000 1.365 65 I CB -0.821 37.179 38.000 0.000 0.000 1.051 65 I HN 0.332 nan 8.210 nan 0.000 0.420 66 G N -0.398 108.404 108.800 0.004 0.000 2.559 66 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 66 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 66 G C 1.399 176.311 174.900 0.020 0.000 1.126 66 G CA 0.095 45.213 45.100 0.030 0.000 0.778 66 G HN 0.484 nan 8.290 nan 0.000 0.543 67 E N -0.600 119.586 120.200 -0.023 0.000 2.489 67 E HA 0.196 4.546 4.350 0.000 0.000 0.193 67 E C 0.201 176.782 176.600 -0.032 0.000 1.057 67 E CA -0.257 56.127 56.400 -0.026 0.000 0.866 67 E CB 0.202 29.870 29.700 -0.052 0.000 0.916 67 E HN 0.341 nan 8.360 nan 0.000 0.500 68 L N 1.086 122.272 121.223 -0.061 0.000 2.322 68 L HA 0.293 4.633 4.340 0.000 0.000 0.279 68 L C 0.030 177.037 176.870 0.228 0.000 1.036 68 L CA -0.784 54.005 54.840 -0.085 0.000 0.807 68 L CB 1.291 42.959 42.059 -0.650 0.000 1.226 68 L HN -0.110 nan 8.230 nan 0.000 0.433 69 D N 4.660 125.298 120.400 0.396 0.000 2.313 69 D HA 0.174 4.814 4.640 0.000 0.000 0.239 69 D C -1.732 174.886 176.300 0.530 0.000 1.142 69 D CA -1.618 52.597 54.000 0.358 0.000 0.847 69 D CB 1.969 42.898 40.800 0.214 0.000 1.082 69 D HN 0.268 nan 8.370 nan 0.000 0.480 70 P HA -0.006 nan 4.420 nan 0.000 0.251 70 P C 0.406 177.787 177.300 0.135 0.000 1.251 70 P CA 0.259 63.503 63.100 0.240 0.000 0.763 70 P CB 0.389 31.993 31.700 -0.160 0.000 1.067 71 A N -0.865 122.036 122.820 0.136 0.000 2.055 71 A HA 0.157 4.477 4.320 0.000 0.000 0.205 71 A C 1.050 178.639 177.584 0.008 0.000 1.235 71 A CA 0.503 52.570 52.037 0.050 0.000 0.822 71 A CB -0.132 18.885 19.000 0.028 0.000 0.903 71 A HN 0.055 nan 8.150 nan 0.000 0.473 72 K N 0.964 121.340 120.400 -0.039 0.000 2.180 72 K HA 0.448 4.768 4.320 0.000 0.000 0.251 72 K C -0.476 175.942 176.600 -0.304 0.000 1.014 72 K CA 0.379 56.529 56.287 -0.227 0.000 0.913 72 K CB 0.395 32.647 32.500 -0.414 0.000 1.008 72 K HN 0.137 nan 8.250 nan 0.000 0.490 73 T N 2.256 116.658 114.554 -0.253 0.000 2.749 73 T HA 0.327 4.677 4.350 0.000 0.000 0.287 73 T C -0.794 173.817 174.700 -0.149 0.000 0.970 73 T CA -0.428 61.645 62.100 -0.045 0.000 0.980 73 T CB -0.010 69.015 68.868 0.262 0.000 0.924 73 T HN 0.179 nan 8.240 nan 0.000 0.456 74 Y N 1.640 122.014 120.300 0.124 0.000 2.323 74 Y HA 0.513 5.063 4.550 0.000 0.000 0.331 74 Y C 0.171 176.101 175.900 0.050 0.000 1.092 74 Y CA -1.008 57.124 58.100 0.053 0.000 1.150 74 Y CB 1.130 39.559 38.460 -0.053 0.000 1.200 74 Y HN 0.282 nan 8.280 nan 0.000 0.472 75 V N 4.940 124.965 119.914 0.185 0.000 2.349 75 V HA 0.370 4.490 4.120 0.000 0.000 0.284 75 V C -0.468 175.674 176.094 0.081 0.000 1.014 75 V CA -0.963 61.397 62.300 0.101 0.000 0.826 75 V CB 1.138 32.972 31.823 0.019 0.000 1.009 75 V HN 0.619 nan 8.190 nan 0.000 0.431 76 V N 3.777 123.713 119.914 0.037 0.000 2.644 76 V HA 0.840 4.960 4.120 0.000 0.000 0.295 76 V C -0.713 175.403 176.094 0.036 0.000 1.053 76 V CA -0.488 61.797 62.300 -0.026 0.000 0.987 76 V CB 1.270 33.035 31.823 -0.096 0.000 1.006 76 V HN 0.888 nan 8.190 nan 0.000 0.472 77 Y N 0.504 120.736 120.300 -0.113 0.000 2.562 77 Y HA 0.876 5.426 4.550 0.000 0.000 0.345 77 Y C -0.856 174.976 175.900 -0.112 0.000 1.045 77 Y CA -1.055 56.981 58.100 -0.106 0.000 1.028 77 Y CB 1.789 40.152 38.460 -0.161 0.000 1.297 77 Y HN 0.678 nan 8.280 nan 0.000 0.463 78 D N 1.047 121.489 120.400 0.070 0.000 2.668 78 D HA 0.270 4.910 4.640 0.000 0.000 0.249 78 D C 0.065 176.440 176.300 0.125 0.000 1.150 78 D CA -0.703 53.301 54.000 0.007 0.000 1.090 78 D CB 1.043 41.904 40.800 0.102 0.000 1.244 78 D HN 0.731 nan 8.370 nan 0.000 0.636 79 W N 0.052 121.402 121.300 0.083 0.000 2.418 79 W HA 0.003 4.663 4.660 0.000 0.000 0.319 79 W C 1.471 178.051 176.519 0.103 0.000 1.183 79 W CA 0.850 58.252 57.345 0.095 0.000 1.327 79 W CB -0.442 29.052 29.460 0.056 0.000 1.163 79 W HN 0.160 nan 8.180 nan 0.000 0.479 80 T N -1.974 112.798 114.554 0.363 0.000 2.888 80 T HA 0.476 4.826 4.350 0.000 0.000 0.288 80 T C 0.916 175.733 174.700 0.195 0.000 1.063 80 T CA -0.173 62.065 62.100 0.231 0.000 1.010 80 T CB 1.188 70.159 68.868 0.172 0.000 1.214 80 T HN 0.044 nan 8.240 nan 0.000 0.533 81 G N -0.428 108.468 108.800 0.160 0.000 2.776 81 G HA2 0.197 4.157 3.960 0.000 0.000 0.209 81 G HA3 0.197 4.157 3.960 0.000 0.000 0.209 81 G C 1.144 176.138 174.900 0.158 0.000 1.145 81 G CA 0.624 45.822 45.100 0.163 0.000 0.791 81 G HN 0.866 nan 8.290 nan 0.000 0.530 82 G N 0.206 109.087 108.800 0.135 0.000 2.656 82 G HA2 0.158 4.118 3.960 0.000 0.000 0.211 82 G HA3 0.158 4.118 3.960 0.000 0.000 0.211 82 G C 1.072 176.039 174.900 0.111 0.000 1.137 82 G CA 0.709 45.877 45.100 0.113 0.000 0.802 82 G HN 0.482 nan 8.290 nan 0.000 0.527 83 T N -0.562 114.068 114.554 0.127 0.000 2.795 83 T HA 0.315 4.665 4.350 0.000 0.000 0.314 83 T C 1.253 176.018 174.700 0.108 0.000 1.069 83 T CA 0.827 63.000 62.100 0.122 0.000 1.071 83 T CB 1.183 70.162 68.868 0.185 0.000 0.988 83 T HN 0.195 nan 8.240 nan 0.000 0.543 84 T N -1.917 112.687 114.554 0.084 0.000 3.084 84 T HA 0.226 4.576 4.350 0.000 0.000 0.270 84 T C 1.382 176.103 174.700 0.034 0.000 1.008 84 T CA -0.454 61.682 62.100 0.060 0.000 0.900 84 T CB -0.076 68.822 68.868 0.051 0.000 1.084 84 T HN 0.259 nan 8.240 nan 0.000 0.538 85 L N 2.119 123.366 121.223 0.041 0.000 2.156 85 L HA 0.339 4.679 4.340 0.000 0.000 0.208 85 L C 2.596 179.445 176.870 -0.035 0.000 1.095 85 L CA 1.737 56.580 54.840 0.004 0.000 0.770 85 L CB -1.021 41.048 42.059 0.015 0.000 0.914 85 L HN 0.492 nan 8.230 nan 0.000 0.439 86 G N -1.008 107.777 108.800 -0.024 0.000 2.446 86 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 86 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 86 G C 1.766 176.617 174.900 -0.082 0.000 1.168 86 G CA 0.673 45.739 45.100 -0.057 0.000 0.771 86 G HN 0.322 nan 8.290 nan 0.000 0.551 87 K N -0.304 120.056 120.400 -0.067 0.000 2.155 87 K HA -0.008 4.312 4.320 0.000 0.000 0.203 87 K C 2.773 179.334 176.600 -0.065 0.000 1.052 87 K CA 1.216 57.451 56.287 -0.087 0.000 0.948 87 K CB -0.174 32.290 32.500 -0.060 0.000 0.728 87 K HN 0.195 nan 8.250 nan 0.000 0.448 88 T N 1.116 115.643 114.554 -0.046 0.000 2.684 88 T HA -0.171 4.179 4.350 0.000 0.000 0.267 88 T C 1.939 176.601 174.700 -0.062 0.000 1.036 88 T CA 1.506 63.581 62.100 -0.042 0.000 1.148 88 T CB -0.196 68.653 68.868 -0.031 0.000 0.863 88 T HN 0.321 nan 8.240 nan 0.000 0.436 89 A N 1.188 123.959 122.820 -0.083 0.000 1.873 89 A HA 0.003 4.323 4.320 0.000 0.000 0.215 89 A C 2.208 179.726 177.584 -0.109 0.000 1.186 89 A CA 1.164 53.135 52.037 -0.109 0.000 0.616 89 A CB -0.928 17.990 19.000 -0.137 0.000 0.823 89 A HN 0.382 nan 8.150 nan 0.000 0.442 90 L N -0.771 120.387 121.223 -0.109 0.000 2.129 90 L HA -0.185 4.155 4.340 0.000 0.000 0.212 90 L C 2.266 179.086 176.870 -0.083 0.000 1.087 90 L CA 1.855 56.629 54.840 -0.111 0.000 0.757 90 L CB -0.639 41.337 42.059 -0.139 0.000 0.896 90 L HN 0.430 nan 8.230 nan 0.000 0.434 91 L N -1.577 119.605 121.223 -0.069 0.000 2.005 91 L HA -0.133 4.207 4.340 0.000 0.000 0.207 91 L C 2.415 179.267 176.870 -0.030 0.000 1.072 91 L CA 1.789 56.602 54.840 -0.044 0.000 0.744 91 L CB -0.767 41.271 42.059 -0.035 0.000 0.895 91 L HN 0.078 nan 8.230 nan 0.000 0.433 92 V N -0.267 119.623 119.914 -0.039 0.000 2.287 92 V HA -0.320 3.800 4.120 0.000 0.000 0.248 92 V C 2.619 178.717 176.094 0.007 0.000 1.053 92 V CA 2.065 64.350 62.300 -0.025 0.000 1.027 92 V CB -0.692 31.098 31.823 -0.054 0.000 0.646 92 V HN 0.427 nan 8.190 nan 0.000 0.447 93 L N -0.777 120.428 121.223 -0.031 0.000 1.994 93 L HA -0.197 4.143 4.340 0.000 0.000 0.208 93 L C 2.467 179.423 176.870 0.144 0.000 1.071 93 L CA 1.680 56.536 54.840 0.028 0.000 0.745 93 L CB -0.522 41.480 42.059 -0.096 0.000 0.892 93 L HN 0.289 nan 8.230 nan 0.000 0.431 94 L N -0.986 120.259 121.223 0.037 0.000 2.083 94 L HA -0.199 4.141 4.340 0.000 0.000 0.209 94 L C 2.643 179.528 176.870 0.025 0.000 1.083 94 L CA 1.148 55.999 54.840 0.018 0.000 0.752 94 L CB -0.475 41.564 42.059 -0.034 0.000 0.899 94 L HN 0.228 nan 8.230 nan 0.000 0.433 95 S N -0.010 115.705 115.700 0.025 0.000 2.423 95 S HA -0.066 4.404 4.470 0.000 0.000 0.231 95 S C 1.872 176.484 174.600 0.020 0.000 1.014 95 S CA 1.007 59.216 58.200 0.015 0.000 0.965 95 S CB -0.182 63.025 63.200 0.010 0.000 0.785 95 S HN 0.474 nan 8.310 nan 0.000 0.495 96 A N 0.380 123.245 122.820 0.074 0.000 2.278 96 A HA 0.533 4.854 4.320 0.000 0.000 0.212 96 A C 1.616 179.123 177.584 -0.128 0.000 1.213 96 A CA 0.604 52.681 52.037 0.067 0.000 0.840 96 A CB -0.788 18.384 19.000 0.286 0.000 0.866 96 A HN 0.807 nan 8.150 nan 0.000 0.489 97 G N -1.810 106.930 108.800 -0.100 0.000 2.176 97 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 97 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 97 G C -0.004 174.747 174.900 -0.247 0.000 0.979 97 G CA 0.197 45.178 45.100 -0.198 0.000 0.641 97 G HN 0.335 nan 8.290 nan 0.000 0.530 98 F N 0.895 120.842 119.950 -0.005 0.000 2.382 98 F HA 0.546 5.073 4.527 0.000 0.000 0.331 98 F C 0.939 176.736 175.800 -0.006 0.000 1.121 98 F CA -0.394 57.625 58.000 0.032 0.000 1.183 98 F CB 0.925 39.960 39.000 0.058 0.000 1.207 98 F HN 0.106 nan 8.300 nan 0.000 0.555 99 E N 1.526 121.856 120.200 0.217 0.000 2.115 99 E HA 0.614 4.964 4.350 0.000 0.000 0.282 99 E C -1.313 175.273 176.600 -0.024 0.000 0.987 99 E CA -0.448 55.963 56.400 0.018 0.000 0.797 99 E CB 0.672 30.392 29.700 0.034 0.000 1.086 99 E HN 0.707 nan 8.360 nan 0.000 0.397 100 A N 4.332 126.998 122.820 -0.256 0.000 2.515 100 A HA 0.713 5.033 4.320 0.000 0.000 0.296 100 A C -1.873 175.344 177.584 -0.611 0.000 1.094 100 A CA -0.571 51.321 52.037 -0.241 0.000 0.718 100 A CB 0.985 19.939 19.000 -0.076 0.000 1.307 100 A HN 0.611 nan 8.150 nan 0.000 0.408 101 Y N -0.454 119.835 120.300 -0.018 0.000 2.571 101 Y HA 0.486 5.036 4.550 0.000 0.000 0.341 101 Y C -0.062 175.774 175.900 -0.106 0.000 1.076 101 Y CA -0.668 57.383 58.100 -0.083 0.000 1.029 101 Y CB 1.948 40.355 38.460 -0.089 0.000 1.308 101 Y HN 0.712 nan 8.280 nan 0.000 0.461 102 E N 2.263 122.456 120.200 -0.012 0.000 2.174 102 E HA 0.259 4.609 4.350 0.000 0.000 0.282 102 E C -1.202 175.444 176.600 0.076 0.000 0.992 102 E CA -1.013 55.352 56.400 -0.059 0.000 0.803 102 E CB 1.340 30.875 29.700 -0.275 0.000 1.090 102 E HN 0.659 nan 8.360 nan 0.000 0.396 103 L N 4.033 125.323 121.223 0.111 0.000 2.615 103 L HA 0.075 4.415 4.340 0.000 0.000 0.271 103 L C -0.330 176.683 176.870 0.238 0.000 1.183 103 L CA 0.367 55.291 54.840 0.140 0.000 0.933 103 L CB 0.203 42.312 42.059 0.084 0.000 1.199 103 L HN 0.533 nan 8.230 nan 0.000 0.487 104 A N 4.346 127.319 122.820 0.255 0.000 2.492 104 A HA 0.505 4.825 4.320 0.000 0.000 0.254 104 A C 1.332 179.031 177.584 0.192 0.000 1.091 104 A CA 0.376 52.553 52.037 0.232 0.000 0.768 104 A CB -0.371 18.693 19.000 0.108 0.000 1.028 104 A HN 1.748 nan 8.150 nan 0.000 0.498 105 G N 1.252 110.146 108.800 0.156 0.000 2.232 105 G HA2 0.214 4.174 3.960 0.000 0.000 0.226 105 G HA3 0.214 4.174 3.960 0.000 0.000 0.226 105 G C 0.998 175.988 174.900 0.151 0.000 0.996 105 G CA 0.851 46.030 45.100 0.133 0.000 0.626 105 G HN 2.840 nan 8.290 nan 0.000 0.509 106 A N -1.581 121.346 122.820 0.179 0.000 6.500 106 A HA 0.023 4.343 4.320 0.000 0.000 0.250 106 A C 1.358 179.025 177.584 0.139 0.000 2.143 106 A CA 1.465 53.612 52.037 0.184 0.000 0.705 106 A CB -1.291 17.835 19.000 0.210 0.000 1.015 106 A HN 1.896 nan 8.150 nan 0.000 0.374 107 L N -0.370 120.937 121.223 0.139 0.000 2.042 107 L HA -0.115 4.225 4.340 0.000 0.000 0.210 107 L C 2.324 179.283 176.870 0.150 0.000 1.076 107 L CA 3.148 58.021 54.840 0.055 0.000 0.749 107 L CB -0.613 41.498 42.059 0.086 0.000 0.893 107 L HN 0.910 nan 8.230 nan 0.000 0.432 108 E N -0.900 119.406 120.200 0.178 0.000 2.070 108 E HA -0.249 4.101 4.350 0.000 0.000 0.197 108 E C 2.002 178.665 176.600 0.105 0.000 1.004 108 E CA 1.427 57.919 56.400 0.155 0.000 0.805 108 E CB -0.537 29.258 29.700 0.158 0.000 0.744 108 E HN 0.619 nan 8.360 nan 0.000 0.451 109 G N 0.197 109.055 108.800 0.097 0.000 2.511 109 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 109 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 109 G C 1.165 176.060 174.900 -0.010 0.000 1.133 109 G CA 0.291 45.411 45.100 0.032 0.000 0.792 109 G HN 0.431 nan 8.290 nan 0.000 0.539 110 W N 1.424 122.640 121.300 -0.140 0.000 2.476 110 W HA 0.131 4.791 4.660 -0.000 0.000 0.281 110 W C 1.764 178.197 176.519 -0.143 0.000 1.230 110 W CA 0.789 58.020 57.345 -0.189 0.000 1.287 110 W CB 0.171 29.495 29.460 -0.226 0.000 1.108 110 W HN 0.203 nan 8.180 nan 0.000 0.567 111 K N -0.113 120.352 120.400 0.109 0.000 2.186 111 K HA 0.069 4.389 4.320 0.000 0.000 0.202 111 K C 1.568 178.149 176.600 -0.031 0.000 1.052 111 K CA 0.649 56.966 56.287 0.050 0.000 0.965 111 K CB -0.447 32.113 32.500 0.099 0.000 0.746 111 K HN -0.054 nan 8.250 nan 0.000 0.457 115 L N 3.309 124.290 121.223 -0.404 0.000 2.464 115 L HA 0.319 4.659 4.340 0.000 0.000 0.264 115 L C -1.673 175.070 176.870 -0.212 0.000 1.199 115 L CA -1.221 53.275 54.840 -0.575 0.000 0.818 115 L CB -0.408 40.715 42.059 -1.559 0.000 1.102 115 L HN -0.067 nan 8.230 nan 0.000 0.473 116 P HA -0.008 nan 4.420 nan 0.000 0.261 116 P C -0.784 176.726 177.300 0.350 0.000 1.203 116 P CA 0.276 63.478 63.100 0.170 0.000 0.767 116 P CB 0.717 32.518 31.700 0.167 0.000 0.785 117 V N 4.804 124.838 119.914 0.199 0.000 2.568 117 V HA 0.160 4.280 4.120 0.000 0.000 0.276 117 V C 0.236 176.377 176.094 0.078 0.000 1.002 117 V CA -0.688 61.704 62.300 0.153 0.000 0.879 117 V CB 1.050 32.978 31.823 0.175 0.000 1.040 117 V HN 0.640 nan 8.190 nan 0.000 0.457 118 E N 3.804 124.037 120.200 0.056 0.000 2.391 118 E HA 0.414 4.764 4.350 0.000 0.000 0.255 118 E C -0.239 176.377 176.600 0.028 0.000 1.187 118 E CA -0.128 56.295 56.400 0.038 0.000 0.941 118 E CB 1.281 30.999 29.700 0.031 0.000 1.010 118 E HN 0.690 nan 8.360 nan 0.000 0.458 119 T N 0.141 114.710 114.554 0.024 0.000 2.812 119 T HA 0.446 4.796 4.350 0.000 0.000 0.282 119 T C 0.223 174.931 174.700 0.015 0.000 0.990 119 T CA -1.169 60.944 62.100 0.020 0.000 0.960 119 T CB 0.816 69.699 68.868 0.025 0.000 0.948 119 T HN 0.468 nan 8.240 nan 0.000 0.438 120 L N 1.483 122.712 121.223 0.009 0.000 2.416 120 L HA 0.983 5.323 4.340 0.000 0.000 0.262 120 L C 0.042 176.917 176.870 0.008 0.000 1.093 120 L CA -1.044 53.799 54.840 0.005 0.000 0.801 120 L CB -0.130 41.928 42.059 -0.003 0.000 1.191 120 L HN 1.036 nan 8.230 nan 0.000 0.459 121 A N 0.000 122.824 122.820 0.007 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 52.042 52.037 0.009 0.000 0.836 121 A CB 0.000 19.006 19.000 0.010 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486