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 2v6t_1_B DATA FIRST_RESID 4 DATA SEQUENCE LARLAANSAR LLQLHKTVPQ WHLTDGHLSI KRKFQFSDFN EAWGFMSRVA DATA SEQUENCE LYADKVDHHP NWYNVYNTVD VELSTHDAAG LTEKDFALAK FMDDAAKNFE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.871 176.870 0.002 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 5 A N 3.279 126.100 122.820 0.002 0.000 2.290 5 A HA -0.151 4.169 4.320 0.001 0.000 0.313 5 A C 0.840 178.433 177.584 0.016 0.000 0.837 5 A CA 0.687 52.728 52.037 0.007 0.000 1.319 5 A CB -0.373 18.629 19.000 0.003 0.000 0.671 5 A HN 0.780 nan 8.150 nan 0.000 0.303 6 R N 3.092 123.603 120.500 0.019 0.000 2.808 6 R HA 0.074 4.415 4.340 0.001 0.000 0.248 6 R C -0.249 176.077 176.300 0.043 0.000 1.539 6 R CA -0.216 55.903 56.100 0.030 0.000 1.071 6 R CB -1.224 29.090 30.300 0.022 0.000 1.172 6 R HN 0.631 nan 8.270 nan 0.000 0.579 7 L N 1.596 122.851 121.223 0.054 0.000 2.903 7 L HA -0.228 4.113 4.340 0.001 0.000 0.325 7 L C 0.691 177.606 176.870 0.076 0.000 1.225 7 L CA 1.301 56.181 54.840 0.066 0.000 0.851 7 L CB -0.288 41.831 42.059 0.101 0.000 1.136 7 L HN 0.535 nan 8.230 nan 0.000 0.534 8 A N 3.440 126.299 122.820 0.066 0.000 2.324 8 A HA 0.827 5.147 4.320 0.001 0.000 0.330 8 A C 0.212 177.854 177.584 0.097 0.000 1.165 8 A CA -0.278 51.799 52.037 0.066 0.000 0.813 8 A CB 0.872 19.896 19.000 0.039 0.000 1.197 8 A HN 1.082 nan 8.150 nan 0.000 0.484 9 A N 2.206 125.078 122.820 0.087 0.000 2.609 9 A HA 0.223 4.543 4.320 0.001 0.000 0.232 9 A C 1.004 178.663 177.584 0.124 0.000 1.041 9 A CA 0.613 52.707 52.037 0.095 0.000 0.753 9 A CB -0.431 18.500 19.000 -0.115 0.000 0.966 9 A HN 1.238 nan 8.150 nan 0.000 0.510 10 N N -0.548 118.341 118.700 0.316 0.000 2.620 10 N HA -0.212 4.529 4.740 0.001 0.000 0.247 10 N C 0.598 176.181 175.510 0.121 0.000 1.183 10 N CA 1.433 54.622 53.050 0.232 0.000 0.768 10 N CB -1.368 37.199 38.487 0.133 0.000 1.158 10 N HN 1.141 nan 8.380 nan 0.000 0.569 11 S N -0.699 115.064 115.700 0.105 0.000 2.558 11 S HA 0.315 4.786 4.470 0.001 0.000 0.287 11 S C 1.644 176.261 174.600 0.029 0.000 1.321 11 S CA 0.272 58.504 58.200 0.053 0.000 1.048 11 S CB 1.385 64.613 63.200 0.046 0.000 0.844 11 S HN 0.337 nan 8.310 nan 0.000 0.512 12 A N 4.034 126.858 122.820 0.007 0.000 1.902 12 A HA -0.057 4.263 4.320 0.001 0.000 0.217 12 A C 2.161 179.723 177.584 -0.037 0.000 1.181 12 A CA 1.788 53.818 52.037 -0.011 0.000 0.623 12 A CB -0.905 18.087 19.000 -0.013 0.000 0.818 12 A HN 1.032 nan 8.150 nan 0.000 0.443 13 R N 0.241 120.715 120.500 -0.043 0.000 2.097 13 R HA -0.133 4.207 4.340 0.001 0.000 0.236 13 R C 1.973 178.189 176.300 -0.141 0.000 1.135 13 R CA 2.119 58.171 56.100 -0.080 0.000 0.934 13 R CB -1.087 29.175 30.300 -0.063 0.000 0.846 13 R HN 0.481 nan 8.270 nan 0.000 0.431 14 L N 0.118 121.276 121.223 -0.108 0.000 1.944 14 L HA -0.215 4.126 4.340 0.001 0.000 0.218 14 L C 2.331 179.111 176.870 -0.151 0.000 1.075 14 L CA 2.043 56.796 54.840 -0.145 0.000 0.767 14 L CB -0.497 41.577 42.059 0.025 0.000 0.890 14 L HN 0.388 nan 8.230 nan 0.000 0.434 15 L N -0.375 120.826 121.223 -0.036 0.000 2.197 15 L HA -0.321 4.019 4.340 0.001 0.000 0.215 15 L C 2.707 179.540 176.870 -0.061 0.000 1.095 15 L CA 1.665 56.496 54.840 -0.015 0.000 0.764 15 L CB -0.538 41.519 42.059 -0.004 0.000 0.897 15 L HN 0.529 nan 8.230 nan 0.000 0.436 16 Q N 0.039 119.776 119.800 -0.105 0.000 2.046 16 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 16 Q C 2.383 178.296 176.000 -0.145 0.000 0.975 16 Q CA 1.371 57.109 55.803 -0.108 0.000 0.836 16 Q CB -0.019 28.658 28.738 -0.102 0.000 0.896 16 Q HN 0.478 nan 8.270 nan 0.000 0.428 17 L N -0.440 120.607 121.223 -0.292 0.000 1.989 17 L HA -0.253 4.087 4.340 0.001 0.000 0.211 17 L C 2.530 179.256 176.870 -0.239 0.000 1.071 17 L CA 1.986 56.557 54.840 -0.447 0.000 0.749 17 L CB -0.746 40.639 42.059 -1.123 0.000 0.890 17 L HN 0.423 nan 8.230 nan 0.000 0.431 18 H N -0.263 118.614 119.070 -0.320 0.000 2.460 18 H HA -0.199 4.358 4.556 0.000 0.000 0.297 18 H C 2.178 177.520 175.328 0.025 0.000 1.103 18 H CA 0.807 56.875 56.048 0.033 0.000 1.292 18 H CB 0.287 30.083 29.762 0.058 0.000 1.376 18 H HN 0.050 nan 8.280 nan 0.000 0.531 19 K N 0.391 120.841 120.400 0.083 0.000 2.209 19 K HA -0.096 4.224 4.320 0.001 0.000 0.204 19 K C 2.157 178.794 176.600 0.062 0.000 1.048 19 K CA 1.561 57.852 56.287 0.008 0.000 0.940 19 K CB -0.464 32.015 32.500 -0.036 0.000 0.729 19 K HN 0.523 nan 8.250 nan 0.000 0.451 20 T N -2.565 112.034 114.554 0.075 0.000 3.148 20 T HA 0.031 4.382 4.350 0.001 0.000 0.253 20 T C 0.896 175.669 174.700 0.122 0.000 1.134 20 T CA 0.326 62.470 62.100 0.074 0.000 1.051 20 T CB 0.287 69.178 68.868 0.038 0.000 0.959 20 T HN -0.099 nan 8.240 nan 0.000 0.525 21 V N 2.278 122.309 119.914 0.196 0.000 3.342 21 V HA 0.311 4.432 4.120 0.001 0.000 0.494 21 V C -2.020 174.307 176.094 0.387 0.000 1.598 21 V CA -1.242 61.186 62.300 0.213 0.000 1.948 21 V CB 1.577 33.427 31.823 0.045 0.000 1.274 21 V HN 0.135 nan 8.190 nan 0.000 0.650 22 P HA -0.186 nan 4.420 nan 0.000 0.219 22 P C 1.169 178.643 177.300 0.290 0.000 1.146 22 P CA 1.118 64.385 63.100 0.280 0.000 0.808 22 P CB 0.263 32.033 31.700 0.117 0.000 0.779 23 Q N -1.678 118.306 119.800 0.307 0.000 2.488 23 Q HA -0.087 4.254 4.340 0.001 0.000 0.211 23 Q C 0.181 176.288 176.000 0.178 0.000 0.967 23 Q CA 0.709 56.614 55.803 0.170 0.000 0.926 23 Q CB -0.283 28.491 28.738 0.060 0.000 0.992 23 Q HN 0.416 nan 8.270 nan 0.000 0.506 24 W N 0.796 122.173 121.300 0.129 0.000 2.417 24 W HA 0.216 4.875 4.660 -0.001 0.000 0.317 24 W C 0.007 176.615 176.519 0.148 0.000 1.121 24 W CA -0.528 56.893 57.345 0.127 0.000 1.208 24 W CB 0.659 30.111 29.460 -0.013 0.000 1.253 24 W HN 0.022 nan 8.180 nan 0.000 0.533 25 H N 2.333 121.491 119.070 0.147 0.000 2.473 25 H HA 0.418 4.974 4.556 0.000 0.000 0.327 25 H C -0.456 174.931 175.328 0.099 0.000 1.105 25 H CA -0.753 55.368 56.048 0.123 0.000 1.280 25 H CB 0.650 30.447 29.762 0.058 0.000 1.450 25 H HN 0.053 nan 8.280 nan 0.000 0.492 26 L N 2.573 123.894 121.223 0.163 0.000 2.305 26 L HA 0.246 4.587 4.340 0.001 0.000 0.281 26 L C 0.636 177.609 176.870 0.171 0.000 1.085 26 L CA -0.609 54.285 54.840 0.091 0.000 0.813 26 L CB 0.513 42.519 42.059 -0.089 0.000 1.157 26 L HN 0.703 nan 8.230 nan 0.000 0.436 27 T N -0.323 114.326 114.554 0.158 0.000 2.937 27 T HA 0.011 4.362 4.350 0.001 0.000 0.316 27 T C 0.181 175.021 174.700 0.234 0.000 1.079 27 T CA -0.553 61.642 62.100 0.158 0.000 1.131 27 T CB 0.133 69.070 68.868 0.116 0.000 1.000 27 T HN 0.708 nan 8.240 nan 0.000 0.549 28 D N 1.049 121.562 120.400 0.187 0.000 3.205 28 D HA -0.108 4.532 4.640 0.001 0.000 0.227 28 D C 0.246 176.601 176.300 0.090 0.000 1.171 28 D CA 1.246 55.310 54.000 0.107 0.000 0.929 28 D CB -0.961 39.889 40.800 0.084 0.000 0.900 28 D HN 1.001 nan 8.370 nan 0.000 0.404 29 G N 0.904 109.741 108.800 0.061 0.000 2.513 29 G HA2 0.449 4.410 3.960 0.001 0.000 0.317 29 G HA3 0.449 4.410 3.960 0.001 0.000 0.317 29 G C -0.661 174.261 174.900 0.038 0.000 1.277 29 G CA -0.630 44.494 45.100 0.040 0.000 0.955 29 G HN 0.417 nan 8.290 nan 0.000 0.484 30 H N 3.199 122.308 119.070 0.064 0.000 2.726 30 H HA 0.200 4.757 4.556 0.001 0.000 0.244 30 H C 1.149 176.520 175.328 0.070 0.000 1.669 30 H CA -0.421 55.676 56.048 0.081 0.000 1.293 30 H CB 0.821 30.645 29.762 0.103 0.000 1.640 30 H HN 0.242 nan 8.280 nan 0.000 0.553 31 L N 1.116 122.438 121.223 0.165 0.000 2.418 31 L HA 0.019 4.359 4.340 0.001 0.000 0.218 31 L C 0.666 177.585 176.870 0.081 0.000 1.125 31 L CA 0.390 55.292 54.840 0.103 0.000 0.835 31 L CB 0.106 42.210 42.059 0.075 0.000 0.953 31 L HN 0.474 nan 8.230 nan 0.000 0.454 32 S N -0.463 115.285 115.700 0.080 0.000 2.636 32 S HA 0.518 4.988 4.470 0.001 0.000 0.266 32 S C -1.007 173.613 174.600 0.032 0.000 1.147 32 S CA -0.998 57.225 58.200 0.040 0.000 0.815 32 S CB 1.442 64.677 63.200 0.057 0.000 1.119 32 S HN 0.107 nan 8.310 nan 0.000 0.470 33 I N -1.075 119.505 120.570 0.017 0.000 2.533 33 I HA 0.703 4.873 4.170 0.001 0.000 0.290 33 I C -0.833 175.501 176.117 0.361 0.000 1.056 33 I CA -0.874 60.500 61.300 0.123 0.000 1.057 33 I CB 1.917 39.898 38.000 -0.032 0.000 1.240 33 I HN 0.576 nan 8.210 nan 0.000 0.423 34 K N 4.842 125.417 120.400 0.291 0.000 2.166 34 K HA 0.793 5.113 4.320 0.001 0.000 0.245 34 K C -0.765 175.744 176.600 -0.151 0.000 0.967 34 K CA -1.027 55.332 56.287 0.120 0.000 0.863 34 K CB 2.631 35.150 32.500 0.030 0.000 1.107 34 K HN 0.679 nan 8.250 nan 0.000 0.436 35 R N 1.153 121.351 120.500 -0.503 0.000 2.664 35 R HA 0.211 4.551 4.340 0.001 0.000 0.266 35 R C -2.044 173.912 176.300 -0.574 0.000 1.046 35 R CA -0.809 54.796 56.100 -0.825 0.000 0.885 35 R CB 1.651 30.889 30.300 -1.771 0.000 1.254 35 R HN 0.588 nan 8.270 nan 0.000 0.465 36 K N 3.408 123.454 120.400 -0.591 0.000 2.502 36 K HA 0.378 4.698 4.320 0.001 0.000 0.254 36 K C -1.684 174.640 176.600 -0.460 0.000 0.947 36 K CA -0.485 55.623 56.287 -0.298 0.000 0.834 36 K CB 0.867 33.262 32.500 -0.174 0.000 1.112 36 K HN 0.259 nan 8.250 nan 0.000 0.427 37 F N 2.111 121.972 119.950 -0.149 0.000 2.379 37 F HA 0.374 4.901 4.527 -0.000 0.000 0.332 37 F C 0.238 175.865 175.800 -0.289 0.000 1.096 37 F CA -0.284 57.533 58.000 -0.305 0.000 1.105 37 F CB 1.804 40.651 39.000 -0.255 0.000 1.189 37 F HN 0.487 nan 8.300 nan 0.000 0.515 38 Q N 2.145 121.710 119.800 -0.391 0.000 2.274 38 Q HA 0.557 4.898 4.340 0.001 0.000 0.268 38 Q C -1.801 173.872 176.000 -0.545 0.000 1.015 38 Q CA -0.292 55.361 55.803 -0.250 0.000 0.775 38 Q CB 1.275 29.909 28.738 -0.174 0.000 1.256 38 Q HN 0.474 nan 8.270 nan 0.000 0.442 39 F N 0.034 119.907 119.950 -0.128 0.000 2.618 39 F HA 0.474 5.002 4.527 0.001 0.000 0.332 39 F C 1.473 177.210 175.800 -0.106 0.000 1.061 39 F CA -0.761 57.135 58.000 -0.174 0.000 0.974 39 F CB 1.455 40.242 39.000 -0.355 0.000 1.310 39 F HN 0.537 nan 8.300 nan 0.000 0.491 40 S N -0.175 115.606 115.700 0.135 0.000 2.365 40 S HA -0.152 4.319 4.470 0.001 0.000 0.221 40 S C 0.080 174.735 174.600 0.092 0.000 1.037 40 S CA 1.883 60.145 58.200 0.103 0.000 1.060 40 S CB -0.592 62.672 63.200 0.106 0.000 0.974 40 S HN 0.785 nan 8.310 nan 0.000 0.427 41 D N -1.422 118.982 120.400 0.006 0.000 2.687 41 D HA 0.316 4.956 4.640 0.001 0.000 0.264 41 D C 0.569 176.626 176.300 -0.406 0.000 1.091 41 D CA -0.901 53.023 54.000 -0.126 0.000 1.123 41 D CB -0.305 40.525 40.800 0.051 0.000 1.407 41 D HN 0.046 nan 8.370 nan 0.000 0.591 42 F N 0.651 120.086 119.950 -0.858 0.000 2.095 42 F HA -0.199 4.329 4.527 0.001 0.000 0.298 42 F C 1.931 177.571 175.800 -0.267 0.000 1.104 42 F CA 2.032 59.682 58.000 -0.583 0.000 1.232 42 F CB -0.347 38.389 39.000 -0.439 0.000 0.987 42 F HN 0.412 nan 8.300 nan 0.000 0.475 43 N N 0.672 119.293 118.700 -0.132 0.000 2.060 43 N HA -0.269 4.472 4.740 0.001 0.000 0.195 43 N C 1.849 177.219 175.510 -0.233 0.000 1.028 43 N CA 2.166 55.141 53.050 -0.126 0.000 0.861 43 N CB -0.321 38.178 38.487 0.020 0.000 1.029 43 N HN 0.531 nan 8.380 nan 0.000 0.428 44 E N 0.098 120.129 120.200 -0.280 0.000 2.031 44 E HA -0.117 4.233 4.350 0.001 0.000 0.193 44 E C 2.045 178.031 176.600 -1.023 0.000 0.994 44 E CA 1.313 57.392 56.400 -0.534 0.000 0.800 44 E CB -0.218 29.215 29.700 -0.444 0.000 0.752 44 E HN 0.476 nan 8.360 nan 0.000 0.447 45 A N 1.118 123.333 122.820 -1.007 0.000 1.940 45 A HA -0.216 4.104 4.320 0.001 0.000 0.219 45 A C 1.938 179.052 177.584 -0.783 0.000 1.176 45 A CA 1.247 52.588 52.037 -1.160 0.000 0.631 45 A CB -0.962 17.639 19.000 -0.664 0.000 0.814 45 A HN 0.585 nan 8.150 nan 0.000 0.446 46 W N 0.496 121.218 121.300 -0.963 0.000 2.407 46 W HA -0.094 4.567 4.660 0.000 0.000 0.305 46 W C 2.176 178.436 176.519 -0.433 0.000 1.196 46 W CA 1.305 58.198 57.345 -0.753 0.000 1.311 46 W CB -0.499 28.434 29.460 -0.878 0.000 1.135 46 W HN 0.404 nan 8.180 nan 0.000 0.514 47 G N 1.057 109.716 108.800 -0.236 0.000 2.529 47 G HA2 -0.408 3.552 3.960 0.001 0.000 0.219 47 G HA3 -0.408 3.552 3.960 0.001 0.000 0.219 47 G C 1.273 176.124 174.900 -0.082 0.000 1.177 47 G CA 1.277 46.331 45.100 -0.077 0.000 0.773 47 G HN 0.287 nan 8.290 nan 0.000 0.573 48 F N 1.485 121.191 119.950 -0.407 0.000 2.008 48 F HA -0.215 4.313 4.527 0.001 0.000 0.297 48 F C 2.956 178.569 175.800 -0.313 0.000 1.156 48 F CA 2.387 60.163 58.000 -0.374 0.000 1.191 48 F CB -0.627 37.827 39.000 -0.910 0.000 0.955 48 F HN 0.134 nan 8.300 nan 0.000 0.497 49 M N -0.103 119.074 119.600 -0.706 0.000 2.108 49 M HA -0.290 4.191 4.480 0.001 0.000 0.257 49 M C 2.181 178.097 176.300 -0.640 0.000 1.071 49 M CA 2.130 56.960 55.300 -0.783 0.000 1.093 49 M CB -0.891 31.053 32.600 -1.093 0.000 1.345 49 M HN 0.184 nan 8.290 nan 0.000 0.403 50 S N 0.307 115.535 115.700 -0.787 0.000 2.372 50 S HA -0.187 4.283 4.470 0.001 0.000 0.227 50 S C 1.865 176.322 174.600 -0.239 0.000 1.044 50 S CA 1.522 59.400 58.200 -0.538 0.000 1.050 50 S CB -0.474 62.457 63.200 -0.449 0.000 0.901 50 S HN 0.475 nan 8.310 nan 0.000 0.447 51 R N 0.342 120.745 120.500 -0.162 0.000 2.092 51 R HA 0.006 4.347 4.340 0.001 0.000 0.231 51 R C 2.256 178.578 176.300 0.038 0.000 1.119 51 R CA 1.160 57.273 56.100 0.021 0.000 0.970 51 R CB -0.559 29.823 30.300 0.137 0.000 0.864 51 R HN 0.282 nan 8.270 nan 0.000 0.440 52 V N 1.183 121.039 119.914 -0.096 0.000 2.407 52 V HA -0.224 3.896 4.120 0.001 0.000 0.248 52 V C 2.483 178.523 176.094 -0.090 0.000 1.055 52 V CA 1.823 64.043 62.300 -0.133 0.000 1.049 52 V CB -0.778 30.908 31.823 -0.229 0.000 0.662 52 V HN 0.368 nan 8.190 nan 0.000 0.455 53 A N 0.058 122.873 122.820 -0.009 0.000 1.873 53 A HA -0.213 4.108 4.320 0.001 0.000 0.218 53 A C 2.272 179.848 177.584 -0.014 0.000 1.193 53 A CA 2.072 54.125 52.037 0.026 0.000 0.629 53 A CB -0.614 18.380 19.000 -0.009 0.000 0.826 53 A HN 0.481 nan 8.150 nan 0.000 0.447 54 L N -2.194 119.009 121.223 -0.035 0.000 2.017 54 L HA -0.215 4.126 4.340 0.001 0.000 0.208 54 L C 2.639 179.457 176.870 -0.086 0.000 1.073 54 L CA 2.113 56.931 54.840 -0.037 0.000 0.745 54 L CB -0.625 41.430 42.059 -0.008 0.000 0.894 54 L HN 0.678 nan 8.230 nan 0.000 0.432 55 Y N 0.431 120.544 120.300 -0.312 0.000 2.145 55 Y HA -0.313 4.238 4.550 0.001 0.000 0.286 55 Y C 2.463 178.152 175.900 -0.351 0.000 1.145 55 Y CA 1.652 59.468 58.100 -0.473 0.000 1.148 55 Y CB -0.203 37.577 38.460 -1.134 0.000 0.981 55 Y HN 0.126 nan 8.280 nan 0.000 0.507 56 A N -0.079 122.697 122.820 -0.074 0.000 1.877 56 A HA -0.228 4.093 4.320 0.001 0.000 0.216 56 A C 1.884 179.299 177.584 -0.283 0.000 1.186 56 A CA 2.118 54.056 52.037 -0.164 0.000 0.620 56 A CB -1.038 17.913 19.000 -0.081 0.000 0.822 56 A HN 0.574 nan 8.150 nan 0.000 0.443 57 D N -0.972 119.378 120.400 -0.083 0.000 2.219 57 D HA -0.102 4.538 4.640 0.001 0.000 0.205 57 D C 1.913 178.133 176.300 -0.133 0.000 0.970 57 D CA 1.304 55.303 54.000 -0.002 0.000 0.851 57 D CB -0.038 40.797 40.800 0.059 0.000 0.943 57 D HN 0.538 nan 8.370 nan 0.000 0.488 58 K N -0.065 120.199 120.400 -0.227 0.000 2.002 58 K HA -0.118 4.203 4.320 0.001 0.000 0.209 58 K C 1.666 178.078 176.600 -0.313 0.000 1.048 58 K CA 1.668 57.797 56.287 -0.263 0.000 0.930 58 K CB -0.067 32.242 32.500 -0.317 0.000 0.714 58 K HN 0.129 nan 8.250 nan 0.000 0.438 59 V N -1.565 118.063 119.914 -0.478 0.000 3.633 59 V HA 0.116 4.237 4.120 0.001 0.000 0.283 59 V C 0.066 175.985 176.094 -0.291 0.000 1.305 59 V CA 0.774 62.819 62.300 -0.425 0.000 1.153 59 V CB -0.463 30.983 31.823 -0.628 0.000 0.950 59 V HN 0.547 nan 8.190 nan 0.000 0.432 60 D N 0.918 121.139 120.400 -0.299 0.000 2.811 60 D HA -0.293 4.347 4.640 0.001 0.000 0.231 60 D C -0.140 175.939 176.300 -0.369 0.000 1.157 60 D CA 1.708 55.540 54.000 -0.280 0.000 0.716 60 D CB -1.924 38.810 40.800 -0.110 0.000 1.077 60 D HN 1.004 nan 8.370 nan 0.000 0.428 61 H N -0.664 118.027 119.070 -0.632 0.000 2.744 61 H HA 0.552 5.109 4.556 0.000 0.000 0.339 61 H C -0.922 174.103 175.328 -0.505 0.000 1.004 61 H CA -0.588 55.194 56.048 -0.443 0.000 1.257 61 H CB 0.803 30.434 29.762 -0.217 0.000 1.552 61 H HN 0.159 nan 8.280 nan 0.000 0.522 62 H N 4.322 123.144 119.070 -0.413 0.000 2.569 62 H HA 0.386 4.943 4.556 0.001 0.000 0.357 62 H C -2.141 172.925 175.328 -0.438 0.000 1.153 62 H CA -1.894 53.943 56.048 -0.351 0.000 1.193 62 H CB 1.430 31.042 29.762 -0.251 0.000 1.602 62 H HN 0.550 nan 8.280 nan 0.000 0.523 63 P HA 0.160 nan 4.420 nan 0.000 0.278 63 P C -0.738 176.320 177.300 -0.402 0.000 1.266 63 P CA -0.820 61.957 63.100 -0.537 0.000 0.807 63 P CB 0.911 31.941 31.700 -1.116 0.000 1.094 64 N N 1.181 119.780 118.700 -0.167 0.000 2.558 64 N HA 0.256 4.996 4.740 0.001 0.000 0.242 64 N C -1.040 174.611 175.510 0.236 0.000 0.979 64 N CA -0.372 52.709 53.050 0.051 0.000 0.931 64 N CB 0.870 39.411 38.487 0.089 0.000 1.122 64 N HN 0.447 nan 8.380 nan 0.000 0.508 65 W N 2.072 123.455 121.300 0.138 0.000 2.962 65 W HA 0.529 5.189 4.660 -0.000 0.000 0.341 65 W C -1.554 175.105 176.519 0.233 0.000 1.155 65 W CA -1.699 55.755 57.345 0.182 0.000 1.165 65 W CB -0.239 29.311 29.460 0.151 0.000 1.435 65 W HN 0.270 nan 8.180 nan 0.000 0.546 66 Y N 2.690 123.161 120.300 0.285 0.000 2.329 66 Y HA 0.392 4.943 4.550 0.000 0.000 0.328 66 Y C -0.974 174.989 175.900 0.105 0.000 0.992 66 Y CA -1.089 57.101 58.100 0.150 0.000 1.151 66 Y CB 1.174 39.717 38.460 0.139 0.000 1.150 66 Y HN 0.659 nan 8.280 nan 0.000 0.450 67 N N 5.503 123.975 118.700 -0.380 0.000 2.372 67 N HA 0.601 5.341 4.740 0.001 0.000 0.291 67 N C -2.063 173.211 175.510 -0.394 0.000 1.024 67 N CA -0.401 52.486 53.050 -0.271 0.000 0.873 67 N CB 1.668 40.063 38.487 -0.153 0.000 1.206 67 N HN 0.453 nan 8.380 nan 0.000 0.486 68 V N 5.436 125.231 119.914 -0.199 0.000 2.482 68 V HA 0.258 4.378 4.120 0.001 0.000 0.295 68 V C 0.044 176.227 176.094 0.148 0.000 1.026 68 V CA -0.403 61.855 62.300 -0.069 0.000 0.856 68 V CB 0.418 32.223 31.823 -0.030 0.000 1.001 68 V HN 0.926 nan 8.190 nan 0.000 0.424 69 Y N 5.074 125.410 120.300 0.060 0.000 2.817 69 Y HA -0.450 4.100 4.550 0.001 0.000 0.471 69 Y C 1.709 177.772 175.900 0.272 0.000 1.142 69 Y CA 2.595 60.789 58.100 0.157 0.000 2.725 69 Y CB -0.621 37.873 38.460 0.055 0.000 1.169 69 Y HN 0.794 nan 8.280 nan 0.000 0.619 70 N N 0.846 119.452 118.700 -0.156 0.000 2.205 70 N HA 0.122 4.862 4.740 0.001 0.000 0.201 70 N C 0.131 175.714 175.510 0.122 0.000 1.128 70 N CA 0.827 53.780 53.050 -0.162 0.000 0.867 70 N CB -0.009 38.398 38.487 -0.132 0.000 0.996 70 N HN 0.700 nan 8.380 nan 0.000 0.503 71 T N -0.616 114.025 114.554 0.145 0.000 2.829 71 T HA 0.575 4.926 4.350 0.001 0.000 0.282 71 T C -0.769 174.041 174.700 0.183 0.000 0.990 71 T CA -0.523 61.685 62.100 0.179 0.000 1.028 71 T CB 1.605 70.561 68.868 0.146 0.000 0.951 71 T HN -0.118 nan 8.240 nan 0.000 0.460 72 V N 4.290 124.374 119.914 0.283 0.000 2.483 72 V HA 0.454 4.575 4.120 0.001 0.000 0.297 72 V C -0.771 175.570 176.094 0.412 0.000 1.027 72 V CA -0.843 61.635 62.300 0.295 0.000 0.855 72 V CB 1.672 33.706 31.823 0.353 0.000 0.995 72 V HN 0.982 nan 8.190 nan 0.000 0.424 73 D N 3.916 124.540 120.400 0.374 0.000 2.441 73 D HA 0.526 5.167 4.640 0.001 0.000 0.231 73 D C -0.546 175.973 176.300 0.365 0.000 1.073 73 D CA 0.004 54.200 54.000 0.327 0.000 0.850 73 D CB 1.784 42.769 40.800 0.307 0.000 1.062 73 D HN 0.287 nan 8.370 nan 0.000 0.524 74 V N 2.859 122.976 119.914 0.337 0.000 2.713 74 V HA 0.585 4.705 4.120 0.001 0.000 0.307 74 V C 0.115 176.352 176.094 0.238 0.000 1.052 74 V CA -0.887 61.624 62.300 0.351 0.000 0.967 74 V CB 1.806 33.896 31.823 0.445 0.000 1.019 74 V HN 0.536 nan 8.190 nan 0.000 0.459 75 E N 3.101 123.443 120.200 0.236 0.000 2.274 75 E HA 0.627 4.978 4.350 0.001 0.000 0.269 75 E C -1.989 174.704 176.600 0.155 0.000 0.891 75 E CA -0.621 55.898 56.400 0.198 0.000 0.784 75 E CB 1.692 31.471 29.700 0.130 0.000 1.225 75 E HN 0.663 nan 8.360 nan 0.000 0.412 76 L N 3.301 124.617 121.223 0.154 0.000 2.346 76 L HA 0.745 5.085 4.340 0.001 0.000 0.274 76 L C -0.821 176.047 176.870 -0.004 0.000 1.007 76 L CA -0.743 54.119 54.840 0.036 0.000 0.818 76 L CB 1.984 44.029 42.059 -0.024 0.000 1.284 76 L HN 0.781 nan 8.230 nan 0.000 0.424 77 S N -0.553 115.146 115.700 -0.001 0.000 2.606 77 S HA 0.216 4.687 4.470 0.001 0.000 0.290 77 S C -0.820 173.831 174.600 0.084 0.000 1.103 77 S CA -1.009 57.215 58.200 0.039 0.000 0.870 77 S CB 1.113 64.336 63.200 0.038 0.000 1.077 77 S HN 0.431 nan 8.310 nan 0.000 0.448 78 T N 3.420 118.078 114.554 0.173 0.000 2.761 78 T HA 0.125 4.475 4.350 0.001 0.000 0.287 78 T C 1.358 176.142 174.700 0.141 0.000 0.931 78 T CA -0.044 62.208 62.100 0.253 0.000 1.164 78 T CB -0.061 68.943 68.868 0.228 0.000 0.876 78 T HN 0.779 nan 8.240 nan 0.000 0.534 79 H N 3.685 122.782 119.070 0.045 0.000 2.321 79 H HA -0.110 4.446 4.556 0.001 0.000 0.300 79 H C 0.863 176.213 175.328 0.036 0.000 1.087 79 H CA 1.778 57.842 56.048 0.027 0.000 1.319 79 H CB 0.180 29.948 29.762 0.010 0.000 1.379 79 H HN 0.490 nan 8.280 nan 0.000 0.501 80 D N 0.316 120.772 120.400 0.094 0.000 2.378 80 D HA -0.007 4.633 4.640 0.001 0.000 0.222 80 D C 1.590 177.873 176.300 -0.028 0.000 0.980 80 D CA 0.892 54.908 54.000 0.027 0.000 0.907 80 D CB -0.103 40.768 40.800 0.118 0.000 0.899 80 D HN 0.502 nan 8.370 nan 0.000 0.527 81 A N 0.037 122.848 122.820 -0.016 0.000 2.303 81 A HA 0.515 4.835 4.320 0.001 0.000 0.217 81 A C 1.342 178.907 177.584 -0.030 0.000 1.205 81 A CA 0.603 52.636 52.037 -0.007 0.000 0.875 81 A CB 0.078 19.096 19.000 0.031 0.000 0.910 81 A HN 0.101 nan 8.150 nan 0.000 0.501 82 A N -1.252 121.519 122.820 -0.081 0.000 2.462 82 A HA 0.189 4.509 4.320 0.001 0.000 0.294 82 A C 1.236 178.814 177.584 -0.010 0.000 1.461 82 A CA 1.594 53.589 52.037 -0.070 0.000 0.765 82 A CB -1.535 17.413 19.000 -0.086 0.000 1.071 82 A HN 2.350 nan 8.150 nan 0.000 0.401 83 G N -2.054 106.757 108.800 0.018 0.000 2.336 83 G HA2 0.513 4.473 3.960 0.001 0.000 0.286 83 G HA3 0.513 4.473 3.960 0.001 0.000 0.286 83 G C -0.754 174.183 174.900 0.062 0.000 1.269 83 G CA -0.503 44.625 45.100 0.046 0.000 0.873 83 G HN 0.882 nan 8.290 nan 0.000 0.494 84 L N 0.963 122.236 121.223 0.082 0.000 2.399 84 L HA 0.702 5.042 4.340 0.001 0.000 0.266 84 L C 1.153 178.096 176.870 0.123 0.000 1.114 84 L CA -0.028 54.868 54.840 0.093 0.000 0.804 84 L CB 1.637 43.770 42.059 0.123 0.000 1.146 84 L HN 0.990 nan 8.230 nan 0.000 0.451 85 T N -3.204 111.422 114.554 0.121 0.000 2.696 85 T HA 0.272 4.623 4.350 0.001 0.000 0.291 85 T C 0.663 175.456 174.700 0.155 0.000 1.095 85 T CA -0.759 61.404 62.100 0.105 0.000 1.026 85 T CB 1.304 70.192 68.868 0.033 0.000 1.390 85 T HN 0.485 nan 8.240 nan 0.000 0.513 86 E N 0.917 121.164 120.200 0.077 0.000 2.065 86 E HA -0.190 4.161 4.350 0.001 0.000 0.201 86 E C 1.927 178.555 176.600 0.048 0.000 1.016 86 E CA 1.739 58.185 56.400 0.076 0.000 0.818 86 E CB -0.433 29.263 29.700 -0.007 0.000 0.749 86 E HN 0.685 nan 8.360 nan 0.000 0.453 87 K N 0.832 121.146 120.400 -0.143 0.000 2.077 87 K HA -0.199 4.121 4.320 0.001 0.000 0.213 87 K C 1.819 178.268 176.600 -0.252 0.000 1.051 87 K CA 1.801 57.869 56.287 -0.365 0.000 0.929 87 K CB -0.195 31.723 32.500 -0.970 0.000 0.715 87 K HN 0.177 nan 8.250 nan 0.000 0.451 88 D N -0.087 120.223 120.400 -0.150 0.000 2.182 88 D HA -0.164 4.476 4.640 0.001 0.000 0.201 88 D C 1.796 177.872 176.300 -0.372 0.000 0.986 88 D CA 1.310 55.226 54.000 -0.140 0.000 0.847 88 D CB -0.136 40.516 40.800 -0.247 0.000 0.942 88 D HN 0.210 nan 8.370 nan 0.000 0.467 89 F N 1.262 121.114 119.950 -0.165 0.000 2.387 89 F HA 0.113 4.640 4.527 -0.000 0.000 0.294 89 F C 2.571 178.273 175.800 -0.164 0.000 1.093 89 F CA 0.354 58.225 58.000 -0.214 0.000 1.420 89 F CB -0.470 38.433 39.000 -0.162 0.000 1.086 89 F HN -0.131 nan 8.300 nan 0.000 0.531 90 A N 0.453 123.327 122.820 0.089 0.000 1.903 90 A HA -0.233 4.088 4.320 0.001 0.000 0.219 90 A C 2.138 179.732 177.584 0.017 0.000 1.191 90 A CA 1.847 53.937 52.037 0.088 0.000 0.638 90 A CB -1.129 17.946 19.000 0.126 0.000 0.823 90 A HN 0.305 nan 8.150 nan 0.000 0.451 91 L N -0.330 120.875 121.223 -0.030 0.000 1.955 91 L HA -0.112 4.229 4.340 0.001 0.000 0.213 91 L C 2.866 179.628 176.870 -0.180 0.000 1.072 91 L CA 2.408 57.148 54.840 -0.167 0.000 0.755 91 L CB -1.428 40.604 42.059 -0.045 0.000 0.888 91 L HN 0.419 nan 8.230 nan 0.000 0.432 92 A N -0.709 121.915 122.820 -0.327 0.000 1.915 92 A HA -0.353 3.968 4.320 0.001 0.000 0.220 92 A C 2.493 180.001 177.584 -0.128 0.000 1.198 92 A CA 2.548 54.238 52.037 -0.578 0.000 0.647 92 A CB -0.734 17.467 19.000 -1.331 0.000 0.825 92 A HN 0.541 nan 8.150 nan 0.000 0.456 93 K N -1.834 118.516 120.400 -0.083 0.000 1.984 93 K HA -0.119 4.202 4.320 0.001 0.000 0.209 93 K C 1.786 178.434 176.600 0.079 0.000 1.046 93 K CA 1.312 57.622 56.287 0.039 0.000 0.934 93 K CB -0.388 32.139 32.500 0.046 0.000 0.717 93 K HN 0.357 nan 8.250 nan 0.000 0.438 94 F N 1.995 121.853 119.950 -0.154 0.000 2.088 94 F HA -0.443 4.085 4.527 0.003 0.000 0.296 94 F C 2.288 178.073 175.800 -0.025 0.000 1.161 94 F CA 2.651 60.524 58.000 -0.211 0.000 1.236 94 F CB -0.438 38.155 39.000 -0.678 0.000 0.936 94 F HN 0.084 nan 8.300 nan 0.000 0.528 95 M N -0.133 119.632 119.600 0.275 0.000 2.152 95 M HA -0.370 4.110 4.480 0.001 0.000 0.251 95 M C 1.708 178.296 176.300 0.480 0.000 1.080 95 M CA 2.255 57.793 55.300 0.397 0.000 1.079 95 M CB -1.079 31.826 32.600 0.509 0.000 1.317 95 M HN 0.301 nan 8.290 nan 0.000 0.404 96 D N 0.346 121.031 120.400 0.476 0.000 2.178 96 D HA -0.133 4.508 4.640 0.001 0.000 0.201 96 D C 1.581 178.022 176.300 0.235 0.000 0.980 96 D CA 1.215 55.479 54.000 0.439 0.000 0.842 96 D CB -0.469 40.559 40.800 0.379 0.000 0.948 96 D HN 0.460 nan 8.370 nan 0.000 0.472 97 D N 0.834 121.284 120.400 0.083 0.000 2.085 97 D HA -0.047 4.594 4.640 0.001 0.000 0.199 97 D C 2.173 178.459 176.300 -0.023 0.000 0.981 97 D CA 1.135 55.120 54.000 -0.024 0.000 0.834 97 D CB -0.378 40.326 40.800 -0.160 0.000 0.992 97 D HN 0.077 nan 8.370 nan 0.000 0.457 98 A N 1.525 124.271 122.820 -0.124 0.000 1.954 98 A HA -0.273 4.048 4.320 0.001 0.000 0.222 98 A C 2.286 180.123 177.584 0.422 0.000 1.199 98 A CA 3.057 55.147 52.037 0.088 0.000 0.657 98 A CB -0.799 18.278 19.000 0.129 0.000 0.823 98 A HN 0.307 nan 8.150 nan 0.000 0.463 99 A N -1.569 121.511 122.820 0.434 0.000 2.072 99 A HA 0.060 4.381 4.320 0.001 0.000 0.216 99 A C 2.000 179.776 177.584 0.320 0.000 1.156 99 A CA 1.455 53.713 52.037 0.369 0.000 0.701 99 A CB -0.279 18.785 19.000 0.106 0.000 0.816 99 A HN 0.539 nan 8.150 nan 0.000 0.458 100 K N 0.465 120.980 120.400 0.191 0.000 2.032 100 K HA -0.173 4.147 4.320 0.001 0.000 0.209 100 K C 1.392 178.021 176.600 0.048 0.000 1.048 100 K CA 1.632 57.978 56.287 0.099 0.000 0.927 100 K CB -0.189 32.344 32.500 0.055 0.000 0.712 100 K HN 0.434 nan 8.250 nan 0.000 0.441 101 N N 0.128 118.806 118.700 -0.037 0.000 2.417 101 N HA -0.178 4.562 4.740 0.001 0.000 0.187 101 N C 1.089 176.425 175.510 -0.290 0.000 1.027 101 N CA 1.229 54.143 53.050 -0.226 0.000 0.891 101 N CB -0.226 38.012 38.487 -0.415 0.000 0.956 101 N HN 0.210 nan 8.380 nan 0.000 0.442 102 F N 0.605 120.607 119.950 0.087 0.000 2.776 102 F HA 0.206 4.734 4.527 0.001 0.000 0.300 102 F C 1.163 176.986 175.800 0.038 0.000 1.116 102 F CA -0.238 57.823 58.000 0.100 0.000 1.375 102 F CB 0.096 39.240 39.000 0.240 0.000 1.109 102 F HN -0.115 nan 8.300 nan 0.000 0.585 103 E N 0.000 120.278 120.200 0.131 0.000 2.725 103 E HA 0.000 4.350 4.350 0.001 0.000 0.291 103 E CA 0.000 56.435 56.400 0.059 0.000 0.976 103 E CB 0.000 29.719 29.700 0.031 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440