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 2w9p_1_J DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.935 174.900 0.059 0.000 0.946 4 G CA 0.000 45.127 45.100 0.045 0.000 0.502 5 I N -0.274 120.335 120.570 0.065 0.000 2.845 5 I HA 0.418 4.588 4.170 -0.000 0.000 0.296 5 I C 0.125 176.274 176.117 0.052 0.000 1.216 5 I CA -0.539 60.809 61.300 0.081 0.000 1.438 5 I CB 0.396 38.402 38.000 0.010 0.000 1.342 5 I HN 0.232 nan 8.210 nan 0.000 0.577 6 V N 4.750 124.706 119.914 0.070 0.000 2.531 6 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 6 V C -0.352 175.768 176.094 0.044 0.000 1.034 6 V CA -0.896 61.433 62.300 0.048 0.000 0.865 6 V CB 1.407 33.261 31.823 0.052 0.000 0.995 6 V HN 0.798 nan 8.190 nan 0.000 0.424 7 N N 2.928 121.639 118.700 0.018 0.000 2.405 7 N HA 0.351 5.090 4.740 -0.000 0.000 0.260 7 N C -0.497 175.010 175.510 -0.006 0.000 1.152 7 N CA -0.343 52.707 53.050 -0.000 0.000 0.948 7 N CB 1.383 39.862 38.487 -0.013 0.000 1.111 7 N HN 0.489 nan 8.380 nan 0.000 0.485 8 V N 4.559 124.454 119.914 -0.030 0.000 2.508 8 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 8 V C -1.457 174.592 176.094 -0.075 0.000 1.041 8 V CA -1.314 60.955 62.300 -0.053 0.000 1.016 8 V CB 0.708 32.453 31.823 -0.131 0.000 0.984 8 V HN 0.670 nan 8.190 nan 0.000 0.478 9 P HA 0.186 nan 4.420 nan 0.000 0.274 9 P C -0.312 177.004 177.300 0.026 0.000 1.231 9 P CA -0.292 62.810 63.100 0.004 0.000 0.790 9 P CB 0.263 31.980 31.700 0.028 0.000 0.951 10 N N -0.704 118.017 118.700 0.035 0.000 2.738 10 N HA -0.138 4.601 4.740 -0.000 0.000 0.249 10 N C -2.113 173.444 175.510 0.079 0.000 1.047 10 N CA 0.091 53.187 53.050 0.076 0.000 0.707 10 N CB -2.143 36.419 38.487 0.125 0.000 0.937 10 N HN 0.447 nan 8.380 nan 0.000 0.545 11 P HA -0.015 nan 4.420 nan 0.000 0.269 11 P C -0.718 176.535 177.300 -0.079 0.000 1.461 11 P CA 0.773 63.757 63.100 -0.195 0.000 0.809 11 P CB -0.450 31.161 31.700 -0.148 0.000 1.503 12 N N -1.626 117.157 118.700 0.138 0.000 2.728 12 N HA 0.096 4.836 4.740 -0.000 0.000 0.221 12 N C -0.892 174.785 175.510 0.278 0.000 1.412 12 N CA -0.596 52.610 53.050 0.260 0.000 1.003 12 N CB -0.425 38.186 38.487 0.207 0.000 1.525 12 N HN -0.067 nan 8.380 nan 0.000 0.552 13 N N -0.006 118.952 118.700 0.430 0.000 2.364 13 N HA 0.082 4.822 4.740 -0.000 0.000 0.264 13 N C 1.361 176.902 175.510 0.052 0.000 1.263 13 N CA -0.289 52.877 53.050 0.194 0.000 0.959 13 N CB 0.771 39.340 38.487 0.137 0.000 1.204 13 N HN 0.103 nan 8.380 nan 0.000 0.550 14 T N -0.359 114.173 114.554 -0.038 0.000 2.737 14 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 14 T C 1.683 176.276 174.700 -0.179 0.000 1.040 14 T CA 1.502 63.552 62.100 -0.083 0.000 1.142 14 T CB -0.213 68.608 68.868 -0.077 0.000 0.861 14 T HN 0.376 nan 8.240 nan 0.000 0.456 15 K N -0.483 119.711 120.400 -0.344 0.000 2.032 15 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 15 K C 2.030 178.357 176.600 -0.455 0.000 1.048 15 K CA 1.754 57.742 56.287 -0.498 0.000 0.927 15 K CB -0.445 31.564 32.500 -0.818 0.000 0.712 15 K HN 0.526 nan 8.250 nan 0.000 0.441 16 F N 1.150 121.012 119.950 -0.147 0.000 2.234 16 F HA -0.136 4.391 4.527 0.000 0.000 0.299 16 F C 2.590 178.306 175.800 -0.141 0.000 1.087 16 F CA 0.771 58.676 58.000 -0.159 0.000 1.340 16 F CB 0.016 38.969 39.000 -0.078 0.000 1.031 16 F HN 0.162 nan 8.300 nan 0.000 0.500 17 Q N 0.095 119.899 119.800 0.006 0.000 2.212 17 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 17 Q C 1.916 177.742 176.000 -0.289 0.000 0.950 17 Q CA 0.941 56.630 55.803 -0.190 0.000 0.863 17 Q CB -0.095 28.576 28.738 -0.113 0.000 0.944 17 Q HN 0.499 nan 8.270 nan 0.000 0.465 18 E N 0.429 120.515 120.200 -0.190 0.000 2.051 18 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 18 E C 1.831 178.367 176.600 -0.106 0.000 0.991 18 E CA 0.886 57.191 56.400 -0.159 0.000 0.799 18 E CB 0.064 29.672 29.700 -0.154 0.000 0.748 18 E HN 0.116 nan 8.360 nan 0.000 0.449 19 L N 0.770 121.935 121.223 -0.097 0.000 1.994 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 19 L C 2.345 179.237 176.870 0.037 0.000 1.071 19 L CA 2.000 56.840 54.840 -0.000 0.000 0.745 19 L CB -1.030 40.979 42.059 -0.083 0.000 0.892 19 L HN 0.099 nan 8.230 nan 0.000 0.431 20 A N -0.576 122.214 122.820 -0.051 0.000 1.892 20 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 20 A C 2.462 179.989 177.584 -0.094 0.000 1.188 20 A CA 2.089 54.096 52.037 -0.050 0.000 0.631 20 A CB -0.582 18.344 19.000 -0.124 0.000 0.822 20 A HN 0.387 nan 8.150 nan 0.000 0.447 21 R N -2.038 118.295 120.500 -0.278 0.000 2.091 21 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 21 R C 2.025 178.308 176.300 -0.028 0.000 1.136 21 R CA 1.575 57.553 56.100 -0.202 0.000 0.959 21 R CB -0.546 29.605 30.300 -0.249 0.000 0.856 21 R HN 0.606 nan 8.270 nan 0.000 0.437 22 F N 1.611 121.496 119.950 -0.109 0.000 2.126 22 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 22 F C 2.159 177.940 175.800 -0.031 0.000 1.096 22 F CA 1.131 59.088 58.000 -0.072 0.000 1.255 22 F CB -0.628 38.325 39.000 -0.079 0.000 0.997 22 F HN -0.016 nan 8.300 nan 0.000 0.479 23 A N 1.013 123.703 122.820 -0.216 0.000 1.865 23 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 23 A C 2.429 179.868 177.584 -0.241 0.000 1.191 23 A CA 2.056 53.974 52.037 -0.199 0.000 0.623 23 A CB -1.293 17.801 19.000 0.157 0.000 0.826 23 A HN 0.481 nan 8.150 nan 0.000 0.444 24 I N -0.799 119.698 120.570 -0.120 0.000 2.286 24 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 24 I C 2.842 178.811 176.117 -0.248 0.000 1.115 24 I CA 1.766 62.890 61.300 -0.294 0.000 1.392 24 I CB -0.319 37.640 38.000 -0.068 0.000 1.065 24 I HN 0.538 nan 8.210 nan 0.000 0.418 25 Q N 0.568 120.270 119.800 -0.163 0.000 2.079 25 Q HA -0.264 4.076 4.340 -0.000 0.000 0.200 25 Q C 1.708 177.631 176.000 -0.129 0.000 0.974 25 Q CA 1.951 57.696 55.803 -0.096 0.000 0.840 25 Q CB 0.062 28.796 28.738 -0.006 0.000 0.898 25 Q HN 0.427 nan 8.270 nan 0.000 0.430 26 D N -1.036 119.216 120.400 -0.248 0.000 2.144 26 D HA -0.194 4.445 4.640 -0.000 0.000 0.199 26 D C 1.609 177.786 176.300 -0.204 0.000 0.984 26 D CA 1.014 54.867 54.000 -0.245 0.000 0.834 26 D CB -0.096 40.437 40.800 -0.445 0.000 0.955 26 D HN 0.313 nan 8.370 nan 0.000 0.465 27 Y N 1.295 121.308 120.300 -0.478 0.000 2.070 27 Y HA -0.292 4.258 4.550 -0.001 0.000 0.280 27 Y C 1.923 177.618 175.900 -0.343 0.000 1.148 27 Y CA 1.945 59.711 58.100 -0.556 0.000 1.125 27 Y CB -0.606 37.131 38.460 -1.204 0.000 0.975 27 Y HN -0.044 nan 8.280 nan 0.000 0.492 28 N N 0.697 119.283 118.700 -0.189 0.000 2.002 28 N HA -0.225 4.515 4.740 -0.000 0.000 0.199 28 N C 1.736 177.181 175.510 -0.108 0.000 1.060 28 N CA 2.242 55.221 53.050 -0.117 0.000 0.867 28 N CB -0.647 37.868 38.487 0.046 0.000 1.069 28 N HN 0.387 nan 8.380 nan 0.000 0.430 29 K N 0.814 121.182 120.400 -0.053 0.000 2.015 29 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 29 K C 2.109 178.660 176.600 -0.081 0.000 1.052 29 K CA 1.526 57.787 56.287 -0.045 0.000 0.937 29 K CB -0.155 32.331 32.500 -0.024 0.000 0.719 29 K HN 0.202 nan 8.250 nan 0.000 0.446 30 K N 0.398 120.735 120.400 -0.106 0.000 2.021 30 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 30 K C 1.475 177.996 176.600 -0.131 0.000 1.047 30 K CA 0.907 57.137 56.287 -0.096 0.000 0.943 30 K CB 0.156 32.611 32.500 -0.075 0.000 0.725 30 K HN -0.028 nan 8.250 nan 0.000 0.439 31 Q N 1.836 121.507 119.800 -0.215 0.000 2.297 31 Q HA 0.046 4.386 4.340 -0.000 0.000 0.265 31 Q C -1.279 174.548 176.000 -0.289 0.000 0.904 31 Q CA -0.167 55.487 55.803 -0.248 0.000 0.969 31 Q CB -0.510 28.047 28.738 -0.303 0.000 1.115 31 Q HN 0.290 nan 8.270 nan 0.000 0.433 32 N N -0.129 118.449 118.700 -0.205 0.000 2.688 32 N HA -0.236 4.504 4.740 -0.000 0.000 0.305 32 N C -0.614 174.802 175.510 -0.156 0.000 1.206 32 N CA 0.982 53.943 53.050 -0.148 0.000 0.738 32 N CB -0.951 37.477 38.487 -0.097 0.000 0.999 32 N HN 0.273 nan 8.380 nan 0.000 0.559 33 A N 1.063 123.800 122.820 -0.137 0.000 2.483 33 A HA 0.757 5.077 4.320 -0.000 0.000 0.306 33 A C -1.638 176.010 177.584 0.107 0.000 1.137 33 A CA -0.681 51.318 52.037 -0.065 0.000 0.626 33 A CB 1.265 20.157 19.000 -0.181 0.000 1.352 33 A HN 0.806 nan 8.150 nan 0.000 0.508 34 H N -0.827 118.232 119.070 -0.019 0.000 3.235 34 H HA 0.558 5.113 4.556 -0.001 0.000 0.324 34 H C -1.607 173.757 175.328 0.062 0.000 1.059 34 H CA -0.216 55.840 56.048 0.014 0.000 1.497 34 H CB 0.894 30.659 29.762 0.004 0.000 1.986 34 H HN 0.769 nan 8.280 nan 0.000 0.444 35 L N 1.312 122.462 121.223 -0.122 0.000 2.371 35 L HA 0.758 5.098 4.340 -0.000 0.000 0.262 35 L C -0.249 176.559 176.870 -0.104 0.000 1.006 35 L CA -1.065 53.751 54.840 -0.040 0.000 0.818 35 L CB 2.765 44.861 42.059 0.062 0.000 1.354 35 L HN 0.354 nan 8.230 nan 0.000 0.415 36 E N 0.648 120.845 120.200 -0.004 0.000 2.221 36 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 36 E C -1.621 175.056 176.600 0.129 0.000 0.933 36 E CA -0.734 55.691 56.400 0.040 0.000 0.809 36 E CB 2.677 32.400 29.700 0.039 0.000 1.190 36 E HN 0.487 nan 8.360 nan 0.000 0.406 37 F N 2.845 122.794 119.950 -0.002 0.000 2.466 37 F HA 0.079 4.606 4.527 -0.001 0.000 0.363 37 F C 0.484 176.301 175.800 0.028 0.000 1.109 37 F CA -0.154 57.858 58.000 0.021 0.000 1.161 37 F CB 0.349 39.359 39.000 0.018 0.000 1.117 37 F HN 0.249 nan 8.300 nan 0.000 0.539 38 V N 4.908 124.560 119.914 -0.436 0.000 2.365 38 V HA 0.055 4.175 4.120 -0.000 0.000 0.232 38 V C 0.588 176.274 176.094 -0.680 0.000 1.065 38 V CA 1.048 63.124 62.300 -0.373 0.000 1.054 38 V CB -0.218 31.471 31.823 -0.224 0.000 0.685 38 V HN 0.730 nan 8.190 nan 0.000 0.480 39 E N -0.747 118.973 120.200 -0.801 0.000 2.415 39 E HA 0.363 4.713 4.350 -0.000 0.000 0.255 39 E C -1.274 174.994 176.600 -0.553 0.000 0.936 39 E CA -0.825 55.189 56.400 -0.642 0.000 0.876 39 E CB 1.271 30.825 29.700 -0.244 0.000 1.696 39 E HN 0.220 nan 8.360 nan 0.000 0.435 40 N N 1.460 120.101 118.700 -0.098 0.000 2.617 40 N HA 0.136 4.875 4.740 -0.000 0.000 0.263 40 N C 0.092 175.618 175.510 0.027 0.000 1.074 40 N CA -0.112 52.989 53.050 0.085 0.000 0.841 40 N CB 0.768 39.459 38.487 0.340 0.000 1.221 40 N HN 0.339 nan 8.380 nan 0.000 0.529 41 L N 1.614 122.832 121.223 -0.010 0.000 2.083 41 L HA 0.111 4.451 4.340 -0.000 0.000 0.209 41 L C 0.942 177.799 176.870 -0.021 0.000 1.083 41 L CA 1.323 56.149 54.840 -0.022 0.000 0.752 41 L CB -1.285 40.753 42.059 -0.034 0.000 0.899 41 L HN 0.702 nan 8.230 nan 0.000 0.433 42 N N -1.851 116.837 118.700 -0.020 0.000 3.043 42 N HA 0.368 5.108 4.740 -0.000 0.000 0.243 42 N C -1.906 173.572 175.510 -0.053 0.000 1.347 42 N CA -0.336 52.689 53.050 -0.042 0.000 0.896 42 N CB 2.319 40.783 38.487 -0.038 0.000 1.501 42 N HN -0.257 nan 8.380 nan 0.000 0.504 43 V N 1.865 121.716 119.914 -0.105 0.000 2.733 43 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 43 V C -1.119 174.937 176.094 -0.062 0.000 1.084 43 V CA -0.633 61.598 62.300 -0.116 0.000 0.905 43 V CB 1.849 33.437 31.823 -0.392 0.000 1.010 43 V HN 0.761 nan 8.190 nan 0.000 0.424 44 K N 3.193 123.636 120.400 0.072 0.000 2.502 44 K HA 0.952 5.272 4.320 -0.000 0.000 0.257 44 K C -1.464 175.303 176.600 0.278 0.000 0.938 44 K CA -0.881 55.473 56.287 0.112 0.000 0.819 44 K CB 3.223 35.757 32.500 0.056 0.000 1.333 44 K HN 0.649 nan 8.250 nan 0.000 0.434 45 E N 0.882 121.225 120.200 0.238 0.000 2.423 45 E HA 0.302 4.651 4.350 -0.000 0.000 0.280 45 E C -1.524 175.152 176.600 0.126 0.000 1.030 45 E CA -0.985 55.540 56.400 0.209 0.000 0.812 45 E CB 1.540 31.279 29.700 0.064 0.000 1.313 45 E HN 0.598 nan 8.360 nan 0.000 0.456 46 Q N 0.515 120.350 119.800 0.058 0.000 2.472 46 Q HA 0.394 4.734 4.340 -0.000 0.000 0.281 46 Q C -1.108 174.897 176.000 0.007 0.000 0.997 46 Q CA -0.897 54.941 55.803 0.059 0.000 0.828 46 Q CB 1.956 30.786 28.738 0.152 0.000 1.443 46 Q HN 0.879 nan 8.270 nan 0.000 0.390 47 V N 1.609 121.539 119.914 0.028 0.000 2.425 47 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 47 V C 1.156 177.295 176.094 0.075 0.000 1.017 47 V CA 0.297 62.625 62.300 0.046 0.000 1.062 47 V CB -0.680 31.168 31.823 0.042 0.000 0.997 47 V HN 0.621 nan 8.190 nan 0.000 0.476 48 V N 2.469 122.456 119.914 0.121 0.000 4.168 48 V HA 0.691 4.810 4.120 -0.000 0.000 0.181 48 V C 1.685 177.901 176.094 0.205 0.000 1.177 48 V CA 0.401 62.790 62.300 0.147 0.000 1.470 48 V CB -0.242 31.680 31.823 0.165 0.000 1.783 48 V HN 0.929 nan 8.190 nan 0.000 0.431 49 A N -0.681 122.360 122.820 0.367 0.000 2.500 49 A HA 0.815 5.135 4.320 -0.000 0.000 0.267 49 A C 0.800 178.661 177.584 0.460 0.000 1.290 49 A CA 0.705 52.983 52.037 0.401 0.000 0.928 49 A CB -0.509 18.791 19.000 0.500 0.000 1.066 49 A HN 1.438 nan 8.150 nan 0.000 0.516 50 G N -0.584 108.458 108.800 0.403 0.000 2.927 50 G HA2 0.385 4.345 3.960 -0.000 0.000 0.111 50 G HA3 0.385 4.345 3.960 -0.000 0.000 0.111 50 G C -1.503 173.495 174.900 0.163 0.000 1.198 50 G CA -0.147 45.122 45.100 0.282 0.000 1.382 50 G HN 0.102 nan 8.290 nan 0.000 0.663 51 I N 1.053 121.664 120.570 0.068 0.000 2.500 51 I HA 0.468 4.638 4.170 -0.000 0.000 0.286 51 I C -0.981 175.072 176.117 -0.106 0.000 1.063 51 I CA -0.436 60.791 61.300 -0.122 0.000 1.062 51 I CB 1.614 39.372 38.000 -0.404 0.000 1.223 51 I HN 0.479 nan 8.210 nan 0.000 0.435 52 M N 7.836 127.375 119.600 -0.102 0.000 2.063 52 M HA 0.372 4.852 4.480 -0.000 0.000 0.348 52 M C -1.574 174.525 176.300 -0.335 0.000 1.180 52 M CA -0.085 55.129 55.300 -0.144 0.000 1.059 52 M CB 0.252 32.708 32.600 -0.240 0.000 1.544 52 M HN 0.221 nan 8.290 nan 0.000 0.447 53 Y N 5.038 125.290 120.300 -0.079 0.000 2.341 53 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 53 Y C -1.104 174.754 175.900 -0.069 0.000 0.997 53 Y CA 0.037 58.128 58.100 -0.015 0.000 1.149 53 Y CB 0.553 39.077 38.460 0.106 0.000 1.171 53 Y HN 0.517 nan 8.280 nan 0.000 0.494 54 Y N 4.462 124.882 120.300 0.201 0.000 2.593 54 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 54 Y C -0.046 175.899 175.900 0.074 0.000 0.986 54 Y CA -0.592 57.571 58.100 0.105 0.000 1.262 54 Y CB 0.134 38.627 38.460 0.055 0.000 1.098 54 Y HN 0.408 nan 8.280 nan 0.000 0.506 55 I N 2.289 122.971 120.570 0.186 0.000 2.664 55 I HA 0.500 4.669 4.170 -0.000 0.000 0.308 55 I C -0.150 175.989 176.117 0.037 0.000 0.984 55 I CA -0.539 60.817 61.300 0.094 0.000 1.213 55 I CB 1.778 39.829 38.000 0.085 0.000 1.379 55 I HN 0.397 nan 8.210 nan 0.000 0.501 56 T N 6.065 120.628 114.554 0.016 0.000 3.031 56 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 56 T C -0.848 173.858 174.700 0.011 0.000 0.985 56 T CA -0.598 61.493 62.100 -0.014 0.000 1.008 56 T CB 1.117 69.971 68.868 -0.023 0.000 1.005 56 T HN 0.349 nan 8.240 nan 0.000 0.444 57 L N 0.255 121.489 121.223 0.019 0.000 2.388 57 L HA 1.023 5.362 4.340 -0.000 0.000 0.264 57 L C -0.418 176.466 176.870 0.023 0.000 0.998 57 L CA -1.538 53.340 54.840 0.063 0.000 0.817 57 L CB 0.870 43.070 42.059 0.235 0.000 1.338 57 L HN 0.683 nan 8.230 nan 0.000 0.414 58 A N 2.045 124.813 122.820 -0.086 0.000 2.309 58 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 58 A C 0.182 177.696 177.584 -0.116 0.000 1.206 58 A CA 0.164 52.138 52.037 -0.105 0.000 0.850 58 A CB 0.095 18.998 19.000 -0.162 0.000 1.118 58 A HN 1.436 nan 8.150 nan 0.000 0.523 59 A N 2.931 125.785 122.820 0.058 0.000 2.408 59 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 59 A C -0.023 177.657 177.584 0.160 0.000 1.040 59 A CA -0.357 51.762 52.037 0.137 0.000 0.707 59 A CB 0.939 20.120 19.000 0.301 0.000 1.235 59 A HN 0.700 nan 8.150 nan 0.000 0.418 60 T N 1.684 116.292 114.554 0.090 0.000 2.909 60 T HA 0.481 4.830 4.350 -0.000 0.000 0.289 60 T C -0.228 174.540 174.700 0.114 0.000 1.005 60 T CA 0.470 62.620 62.100 0.084 0.000 1.084 60 T CB 0.949 69.841 68.868 0.040 0.000 0.975 60 T HN 0.842 nan 8.240 nan 0.000 0.509 61 D N 0.093 120.561 120.400 0.113 0.000 2.687 61 D HA 0.307 4.947 4.640 -0.000 0.000 0.264 61 D C 0.858 177.212 176.300 0.090 0.000 1.091 61 D CA -0.552 53.523 54.000 0.125 0.000 1.123 61 D CB 0.995 41.900 40.800 0.176 0.000 1.407 61 D HN 0.319 nan 8.370 nan 0.000 0.591 62 D N -0.175 120.279 120.400 0.090 0.000 3.866 62 D HA -0.275 4.365 4.640 -0.000 0.000 0.210 62 D C 0.573 176.905 176.300 0.053 0.000 1.279 62 D CA 2.254 56.296 54.000 0.070 0.000 0.868 62 D CB -0.388 40.451 40.800 0.065 0.000 0.938 62 D HN 0.376 nan 8.370 nan 0.000 0.571 63 A N -1.260 121.587 122.820 0.046 0.000 2.965 63 A HA 0.554 4.874 4.320 -0.000 0.000 0.304 63 A C 1.232 178.833 177.584 0.030 0.000 1.214 63 A CA 0.621 52.678 52.037 0.034 0.000 0.977 63 A CB 0.044 19.060 19.000 0.027 0.000 1.127 63 A HN 0.340 nan 8.150 nan 0.000 0.572 64 G N 0.333 109.154 108.800 0.036 0.000 2.168 64 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.257 64 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.257 64 G C 0.203 175.121 174.900 0.029 0.000 0.997 64 G CA 0.483 45.601 45.100 0.030 0.000 0.708 64 G HN 0.603 nan 8.290 nan 0.000 0.520 65 K N 0.811 121.235 120.400 0.041 0.000 2.021 65 K HA 0.077 4.397 4.320 -0.000 0.000 0.238 65 K C 0.916 177.541 176.600 0.042 0.000 1.149 65 K CA -0.116 56.193 56.287 0.037 0.000 1.105 65 K CB 0.346 32.876 32.500 0.050 0.000 1.246 65 K HN 0.132 nan 8.250 nan 0.000 0.307 66 K N 3.287 123.695 120.400 0.014 0.000 2.451 66 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 66 K C -0.616 175.958 176.600 -0.043 0.000 1.020 66 K CA 0.670 56.955 56.287 -0.003 0.000 1.008 66 K CB 0.462 32.949 32.500 -0.022 0.000 0.917 66 K HN 0.369 nan 8.250 nan 0.000 0.478 67 K N 4.139 124.500 120.400 -0.064 0.000 2.565 67 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 67 K C -0.746 175.706 176.600 -0.247 0.000 0.956 67 K CA -0.546 55.596 56.287 -0.242 0.000 0.809 67 K CB 1.633 33.829 32.500 -0.507 0.000 1.267 67 K HN 0.601 nan 8.250 nan 0.000 0.438 68 I N 3.749 124.170 120.570 -0.247 0.000 2.471 68 I HA 0.208 4.378 4.170 -0.000 0.000 0.286 68 I C -1.244 174.704 176.117 -0.282 0.000 1.079 68 I CA 0.030 61.228 61.300 -0.170 0.000 1.398 68 I CB 0.207 38.132 38.000 -0.126 0.000 1.403 68 I HN 0.528 nan 8.210 nan 0.000 0.530 69 Y N 6.550 126.753 120.300 -0.161 0.000 2.562 69 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 69 Y C -0.341 175.350 175.900 -0.348 0.000 1.025 69 Y CA -0.807 57.113 58.100 -0.299 0.000 1.082 69 Y CB 1.638 39.835 38.460 -0.438 0.000 1.264 69 Y HN 0.390 nan 8.280 nan 0.000 0.478 70 K N 1.764 122.027 120.400 -0.227 0.000 2.545 70 K HA 0.822 5.142 4.320 -0.000 0.000 0.252 70 K C -1.643 174.780 176.600 -0.294 0.000 0.948 70 K CA -0.517 55.648 56.287 -0.203 0.000 0.827 70 K CB 1.072 33.516 32.500 -0.093 0.000 1.128 70 K HN 0.779 nan 8.250 nan 0.000 0.429 71 A N 4.022 126.693 122.820 -0.247 0.000 2.325 71 A HA 0.604 4.924 4.320 -0.000 0.000 0.333 71 A C -1.125 176.485 177.584 0.043 0.000 1.155 71 A CA -0.739 51.209 52.037 -0.149 0.000 0.814 71 A CB 0.907 19.827 19.000 -0.134 0.000 1.206 71 A HN 0.720 nan 8.150 nan 0.000 0.482 72 K N 1.508 121.956 120.400 0.079 0.000 2.502 72 K HA 0.636 4.955 4.320 -0.000 0.000 0.254 72 K C -1.638 175.015 176.600 0.089 0.000 0.947 72 K CA 0.028 56.368 56.287 0.089 0.000 0.834 72 K CB 1.845 34.412 32.500 0.112 0.000 1.112 72 K HN 0.628 nan 8.250 nan 0.000 0.427 73 I N 1.902 122.538 120.570 0.110 0.000 2.512 73 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 73 I C -1.059 175.213 176.117 0.258 0.000 1.069 73 I CA -0.878 60.536 61.300 0.191 0.000 1.056 73 I CB 1.329 39.468 38.000 0.233 0.000 1.229 73 I HN 0.542 nan 8.210 nan 0.000 0.429 74 W N 7.839 129.154 121.300 0.026 0.000 2.388 74 W HA 0.546 5.206 4.660 0.000 0.000 0.308 74 W C -1.046 175.457 176.519 -0.026 0.000 1.263 74 W CA -0.543 56.809 57.345 0.012 0.000 1.286 74 W CB 0.888 30.377 29.460 0.049 0.000 1.294 74 W HN 0.117 nan 8.180 nan 0.000 0.493 75 V N 7.494 127.344 119.914 -0.107 0.000 2.482 75 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 75 V C -0.429 175.540 176.094 -0.209 0.000 1.026 75 V CA -1.232 60.966 62.300 -0.171 0.000 0.856 75 V CB 1.702 33.624 31.823 0.165 0.000 1.001 75 V HN 0.293 nan 8.190 nan 0.000 0.424 76 K N 3.844 124.082 120.400 -0.269 0.000 2.478 76 K HA 0.399 4.719 4.320 -0.000 0.000 0.236 76 K C 0.487 176.942 176.600 -0.243 0.000 1.021 76 K CA -0.341 55.791 56.287 -0.258 0.000 1.010 76 K CB 1.914 34.052 32.500 -0.604 0.000 1.331 76 K HN 0.634 nan 8.250 nan 0.000 0.470 77 E N 1.753 121.963 120.200 0.016 0.000 2.118 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 77 E C 1.374 178.011 176.600 0.061 0.000 0.992 77 E CA 1.505 57.933 56.400 0.047 0.000 0.804 77 E CB 0.065 29.842 29.700 0.129 0.000 0.741 77 E HN 0.702 nan 8.360 nan 0.000 0.458 78 W N 0.758 122.040 121.300 -0.029 0.000 2.611 78 W HA -0.001 4.659 4.660 -0.001 0.000 0.251 78 W C 0.923 177.424 176.519 -0.031 0.000 1.265 78 W CA 0.614 57.942 57.345 -0.028 0.000 1.295 78 W CB -0.292 29.151 29.460 -0.027 0.000 1.129 78 W HN 0.046 nan 8.180 nan 0.000 0.630 79 E N 1.418 121.339 120.200 -0.466 0.000 2.583 79 E HA -0.023 4.327 4.350 -0.000 0.000 0.213 79 E C -0.295 176.163 176.600 -0.236 0.000 0.989 79 E CA 0.448 56.556 56.400 -0.487 0.000 0.991 79 E CB -0.142 28.997 29.700 -0.934 0.000 1.040 79 E HN 0.138 nan 8.360 nan 0.000 0.481 80 D N -0.039 120.267 120.400 -0.157 0.000 2.704 80 D HA -0.281 4.358 4.640 -0.000 0.000 0.232 80 D C -0.721 175.527 176.300 -0.087 0.000 1.183 80 D CA 0.576 54.508 54.000 -0.114 0.000 0.647 80 D CB -2.044 38.702 40.800 -0.089 0.000 1.013 80 D HN 0.128 nan 8.370 nan 0.000 0.415 81 F N 0.249 120.009 119.950 -0.316 0.000 2.529 81 F HA 0.646 5.172 4.527 -0.001 0.000 0.320 81 F C -0.550 175.070 175.800 -0.299 0.000 1.118 81 F CA -1.008 56.798 58.000 -0.323 0.000 0.915 81 F CB 1.702 40.450 39.000 -0.420 0.000 1.161 81 F HN -0.031 nan 8.300 nan 0.000 0.445 82 K N 4.752 124.543 120.400 -1.015 0.000 2.426 82 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 82 K C -1.634 174.520 176.600 -0.743 0.000 0.941 82 K CA -1.149 54.638 56.287 -0.833 0.000 0.808 82 K CB 2.527 34.535 32.500 -0.819 0.000 1.265 82 K HN 0.644 nan 8.250 nan 0.000 0.432 83 K N 2.044 122.301 120.400 -0.238 0.000 2.606 83 K HA 0.135 4.455 4.320 -0.000 0.000 0.259 83 K C -1.103 175.617 176.600 0.200 0.000 1.001 83 K CA -0.608 55.710 56.287 0.053 0.000 0.881 83 K CB 1.439 33.969 32.500 0.051 0.000 1.288 83 K HN 0.449 nan 8.250 nan 0.000 0.452 84 V N 2.373 122.359 119.914 0.120 0.000 2.530 84 V HA 0.243 4.362 4.120 -0.000 0.000 0.282 84 V C 0.894 177.038 176.094 0.085 0.000 1.048 84 V CA -0.121 62.204 62.300 0.042 0.000 0.997 84 V CB 0.881 32.621 31.823 -0.138 0.000 0.987 84 V HN 0.605 nan 8.190 nan 0.000 0.477 85 V N 0.328 120.304 119.914 0.104 0.000 3.379 85 V HA 0.472 4.592 4.120 -0.000 0.000 0.249 85 V C 0.667 176.816 176.094 0.091 0.000 1.184 85 V CA 0.683 63.036 62.300 0.089 0.000 1.106 85 V CB -0.045 31.816 31.823 0.063 0.000 0.826 85 V HN 0.981 nan 8.190 nan 0.000 0.465 86 E N -0.365 119.901 120.200 0.109 0.000 2.304 86 E HA 0.436 4.785 4.350 -0.000 0.000 0.277 86 E C -2.353 174.353 176.600 0.177 0.000 0.898 86 E CA -0.654 55.825 56.400 0.130 0.000 0.764 86 E CB 2.765 32.525 29.700 0.101 0.000 1.216 86 E HN 0.325 nan 8.360 nan 0.000 0.419 87 F N 5.594 125.573 119.950 0.048 0.000 2.771 87 F HA 0.306 4.832 4.527 -0.001 0.000 0.365 87 F C -0.468 175.366 175.800 0.057 0.000 1.169 87 F CA -0.589 57.411 58.000 0.000 0.000 1.093 87 F CB 0.621 39.581 39.000 -0.066 0.000 1.363 87 F HN 0.300 nan 8.300 nan 0.000 0.496 88 K N 4.446 124.868 120.400 0.038 0.000 2.245 88 K HA 0.701 5.021 4.320 -0.000 0.000 0.234 88 K C -1.463 175.221 176.600 0.139 0.000 1.021 88 K CA -0.705 55.656 56.287 0.123 0.000 0.898 88 K CB 1.855 34.393 32.500 0.064 0.000 1.163 88 K HN 0.547 nan 8.250 nan 0.000 0.459 89 L N 1.117 122.425 121.223 0.142 0.000 2.431 89 L HA 0.275 4.615 4.340 -0.000 0.000 0.260 89 L C 0.025 176.834 176.870 -0.102 0.000 1.098 89 L CA -0.452 54.379 54.840 -0.015 0.000 0.800 89 L CB 1.263 43.309 42.059 -0.022 0.000 1.210 89 L HN 0.634 nan 8.230 nan 0.000 0.465 90 V N 0.000 119.785 119.914 -0.216 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.201 62.300 -0.165 0.000 1.235 90 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556