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 1erv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKSMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.194 176.300 -0.176 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.254 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.161 0.000 1.302 2 V N 2.121 121.875 119.914 -0.267 0.000 2.521 2 V HA 0.116 4.238 4.120 0.003 0.000 0.286 2 V C -0.061 176.068 176.094 0.058 0.000 1.034 2 V CA 0.021 62.306 62.300 -0.025 0.000 1.045 2 V CB 0.216 32.068 31.823 0.048 0.000 0.974 2 V HN 0.563 nan 8.190 nan 0.000 0.480 3 K N 4.036 124.483 120.400 0.080 0.000 2.276 3 K HA 0.333 4.655 4.320 0.003 0.000 0.285 3 K C -0.149 176.489 176.600 0.064 0.000 1.062 3 K CA -0.470 55.852 56.287 0.058 0.000 0.918 3 K CB 0.772 33.293 32.500 0.036 0.000 1.055 3 K HN 0.560 nan 8.250 nan 0.000 0.477 4 Q N 3.774 123.605 119.800 0.052 0.000 2.323 4 Q HA 0.120 4.462 4.340 0.003 0.000 0.257 4 Q C -0.678 175.338 176.000 0.027 0.000 1.022 4 Q CA -0.071 55.756 55.803 0.039 0.000 0.919 4 Q CB 0.380 29.141 28.738 0.038 0.000 1.220 4 Q HN 0.427 nan 8.270 nan 0.000 0.427 5 I N 4.429 125.012 120.570 0.021 0.000 2.352 5 I HA 0.133 4.305 4.170 0.003 0.000 0.290 5 I C 0.400 176.527 176.117 0.016 0.000 1.036 5 I CA 0.088 61.407 61.300 0.032 0.000 1.336 5 I CB 1.240 39.282 38.000 0.070 0.000 1.407 5 I HN 0.710 nan 8.210 nan 0.000 0.497 6 E N 4.154 124.367 120.200 0.020 0.000 2.734 6 E HA 0.177 4.529 4.350 0.003 0.000 0.211 6 E C -0.233 176.375 176.600 0.013 0.000 0.991 6 E CA -0.038 56.370 56.400 0.012 0.000 1.065 6 E CB 0.708 30.415 29.700 0.012 0.000 1.047 6 E HN 0.687 nan 8.360 nan 0.000 0.470 7 S N -1.472 114.241 115.700 0.021 0.000 2.595 7 S HA 0.287 4.759 4.470 0.003 0.000 0.270 7 S C 0.467 175.090 174.600 0.038 0.000 1.145 7 S CA -0.830 57.382 58.200 0.020 0.000 0.825 7 S CB 2.153 65.366 63.200 0.022 0.000 1.107 7 S HN -0.028 nan 8.310 nan 0.000 0.461 8 K N 0.340 120.756 120.400 0.027 0.000 2.148 8 K HA -0.042 4.279 4.320 0.003 0.000 0.204 8 K C 1.583 178.240 176.600 0.096 0.000 1.050 8 K CA 1.997 58.315 56.287 0.052 0.000 0.942 8 K CB -0.760 31.752 32.500 0.020 0.000 0.724 8 K HN 0.700 nan 8.250 nan 0.000 0.446 9 T N 0.649 115.238 114.554 0.058 0.000 2.746 9 T HA -0.100 4.252 4.350 0.003 0.000 0.267 9 T C 1.889 176.616 174.700 0.046 0.000 1.039 9 T CA 1.299 63.426 62.100 0.045 0.000 1.142 9 T CB -0.270 68.613 68.868 0.025 0.000 0.866 9 T HN 0.397 nan 8.240 nan 0.000 0.444 10 A N 0.880 123.732 122.820 0.052 0.000 1.930 10 A HA 0.020 4.342 4.320 0.003 0.000 0.217 10 A C 1.997 179.621 177.584 0.067 0.000 1.175 10 A CA 1.099 53.161 52.037 0.043 0.000 0.627 10 A CB -0.921 18.103 19.000 0.041 0.000 0.815 10 A HN 0.461 nan 8.150 nan 0.000 0.443 11 F N 0.807 120.719 119.950 -0.062 0.000 2.134 11 F HA -0.202 4.327 4.527 0.003 0.000 0.299 11 F C 2.509 178.238 175.800 -0.118 0.000 1.097 11 F CA 2.231 60.172 58.000 -0.097 0.000 1.264 11 F CB -0.335 38.612 39.000 -0.089 0.000 1.001 11 F HN 0.317 nan 8.300 nan 0.000 0.479 12 Q N -0.228 119.590 119.800 0.031 0.000 2.079 12 Q HA -0.216 4.126 4.340 0.003 0.000 0.200 12 Q C 2.153 178.079 176.000 -0.123 0.000 0.974 12 Q CA 1.842 57.596 55.803 -0.081 0.000 0.840 12 Q CB -0.345 28.401 28.738 0.013 0.000 0.898 12 Q HN 0.523 nan 8.270 nan 0.000 0.430 13 E N 0.409 120.566 120.200 -0.073 0.000 2.153 13 E HA -0.167 4.185 4.350 0.003 0.000 0.194 13 E C 1.859 178.397 176.600 -0.103 0.000 0.988 13 E CA 0.892 57.250 56.400 -0.069 0.000 0.811 13 E CB -0.020 29.659 29.700 -0.035 0.000 0.746 13 E HN 0.355 nan 8.360 nan 0.000 0.466 14 A N 0.564 123.297 122.820 -0.144 0.000 1.897 14 A HA -0.109 4.213 4.320 0.003 0.000 0.215 14 A C 2.076 179.521 177.584 -0.231 0.000 1.181 14 A CA 0.825 52.759 52.037 -0.171 0.000 0.620 14 A CB -0.417 18.469 19.000 -0.191 0.000 0.821 14 A HN 0.162 nan 8.150 nan 0.000 0.443 15 L N -0.748 120.268 121.223 -0.346 0.000 2.217 15 L HA -0.147 4.195 4.340 0.003 0.000 0.211 15 L C 2.250 179.004 176.870 -0.193 0.000 1.107 15 L CA 1.604 56.234 54.840 -0.351 0.000 0.783 15 L CB -0.480 41.264 42.059 -0.524 0.000 0.919 15 L HN 0.501 nan 8.230 nan 0.000 0.442 16 D N 0.383 120.692 120.400 -0.152 0.000 2.091 16 D HA -0.152 4.490 4.640 0.003 0.000 0.199 16 D C 2.147 178.403 176.300 -0.073 0.000 0.980 16 D CA 1.249 55.195 54.000 -0.091 0.000 0.831 16 D CB 0.123 40.881 40.800 -0.070 0.000 0.987 16 D HN 0.184 nan 8.370 nan 0.000 0.460 17 A N -0.027 122.747 122.820 -0.076 0.000 2.216 17 A HA 0.164 4.486 4.320 0.003 0.000 0.214 17 A C 2.120 179.671 177.584 -0.055 0.000 1.160 17 A CA 1.436 53.439 52.037 -0.056 0.000 0.725 17 A CB -0.715 18.254 19.000 -0.052 0.000 0.784 17 A HN 0.339 nan 8.150 nan 0.000 0.472 18 A N -1.207 121.570 122.820 -0.071 0.000 2.066 18 A HA 0.375 4.696 4.320 0.003 0.000 0.218 18 A C 2.085 179.645 177.584 -0.040 0.000 1.157 18 A CA 1.507 53.507 52.037 -0.061 0.000 0.670 18 A CB -1.014 17.938 19.000 -0.080 0.000 0.804 18 A HN 1.823 nan 8.150 nan 0.000 0.453 19 G N -0.206 108.573 108.800 -0.036 0.000 2.602 19 G HA2 -0.430 3.532 3.960 0.003 0.000 0.310 19 G HA3 -0.430 3.532 3.960 0.003 0.000 0.310 19 G C 0.487 175.378 174.900 -0.014 0.000 1.183 19 G CA 0.895 45.982 45.100 -0.022 0.000 0.979 19 G HN 0.397 nan 8.290 nan 0.000 0.545 20 D N 1.749 122.144 120.400 -0.009 0.000 2.339 20 D HA 0.244 4.886 4.640 0.003 0.000 0.217 20 D C 1.031 177.329 176.300 -0.004 0.000 1.050 20 D CA 0.367 54.366 54.000 -0.003 0.000 0.856 20 D CB 0.167 40.967 40.800 -0.001 0.000 0.922 20 D HN 0.459 nan 8.370 nan 0.000 0.518 21 K N 0.607 121.000 120.400 -0.012 0.000 2.237 21 K HA 0.214 4.536 4.320 0.003 0.000 0.270 21 K C -0.178 176.410 176.600 -0.021 0.000 1.015 21 K CA -0.903 55.373 56.287 -0.018 0.000 0.949 21 K CB 1.278 33.762 32.500 -0.028 0.000 0.976 21 K HN -0.035 nan 8.250 nan 0.000 0.472 22 L N 2.859 124.065 121.223 -0.027 0.000 2.490 22 L HA 0.026 4.368 4.340 0.003 0.000 0.274 22 L C -0.893 175.930 176.870 -0.080 0.000 1.201 22 L CA 0.359 55.186 54.840 -0.022 0.000 0.869 22 L CB 0.676 42.717 42.059 -0.030 0.000 1.123 22 L HN 0.295 nan 8.230 nan 0.000 0.484 23 V N 5.854 125.755 119.914 -0.022 0.000 2.495 23 V HA 0.484 4.606 4.120 0.003 0.000 0.298 23 V C -0.431 175.627 176.094 -0.060 0.000 1.031 23 V CA -0.724 61.531 62.300 -0.076 0.000 0.871 23 V CB 1.764 33.570 31.823 -0.029 0.000 0.988 23 V HN 0.530 nan 8.190 nan 0.000 0.432 24 V N 5.419 125.188 119.914 -0.242 0.000 2.409 24 V HA 0.505 4.627 4.120 0.003 0.000 0.291 24 V C -0.294 175.785 176.094 -0.025 0.000 1.020 24 V CA -0.581 61.545 62.300 -0.290 0.000 0.848 24 V CB 1.874 33.459 31.823 -0.396 0.000 0.990 24 V HN 0.616 nan 8.190 nan 0.000 0.430 25 V N 3.335 123.231 119.914 -0.030 0.000 2.384 25 V HA 0.413 4.535 4.120 0.003 0.000 0.287 25 V C -0.433 175.531 176.094 -0.217 0.000 1.020 25 V CA -0.558 61.703 62.300 -0.066 0.000 0.850 25 V CB 1.899 33.685 31.823 -0.061 0.000 0.987 25 V HN 0.904 nan 8.190 nan 0.000 0.436 26 D N 3.955 124.133 120.400 -0.369 0.000 2.359 26 D HA 0.337 4.979 4.640 0.003 0.000 0.230 26 D C -0.832 175.074 176.300 -0.656 0.000 1.118 26 D CA -0.260 53.334 54.000 -0.678 0.000 0.844 26 D CB 0.585 40.745 40.800 -1.067 0.000 1.059 26 D HN 0.263 nan 8.370 nan 0.000 0.493 27 F N 2.790 122.457 119.950 -0.471 0.000 2.390 27 F HA 0.302 4.830 4.527 0.003 0.000 0.361 27 F C 1.004 176.570 175.800 -0.389 0.000 1.124 27 F CA -0.247 57.547 58.000 -0.342 0.000 1.149 27 F CB 0.927 39.755 39.000 -0.286 0.000 1.160 27 F HN 0.223 nan 8.300 nan 0.000 0.501 28 S N 2.081 117.672 115.700 -0.182 0.000 2.697 28 S HA 0.972 5.444 4.470 0.003 0.000 0.289 28 S C -1.012 173.441 174.600 -0.246 0.000 1.149 28 S CA -0.970 57.080 58.200 -0.250 0.000 0.850 28 S CB 1.983 65.022 63.200 -0.268 0.000 1.151 28 S HN 0.770 nan 8.310 nan 0.000 0.491 29 A N 0.553 123.140 122.820 -0.387 0.000 2.449 29 A HA 0.694 5.016 4.320 0.003 0.000 0.302 29 A C 0.842 178.099 177.584 -0.544 0.000 1.048 29 A CA -0.232 51.483 52.037 -0.537 0.000 0.708 29 A CB 1.035 19.397 19.000 -1.064 0.000 1.274 29 A HN 1.304 nan 8.150 nan 0.000 0.410 30 T N -1.003 113.350 114.554 -0.334 0.000 2.867 30 T HA -0.140 4.212 4.350 0.003 0.000 0.268 30 T C 1.490 176.134 174.700 -0.095 0.000 1.057 30 T CA 1.738 63.749 62.100 -0.150 0.000 1.136 30 T CB -0.407 68.456 68.868 -0.009 0.000 0.874 30 T HN 0.936 nan 8.240 nan 0.000 0.466 31 W N 0.841 122.139 121.300 -0.003 0.000 2.519 31 W HA 0.302 4.963 4.660 0.002 0.000 0.266 31 W C 0.861 177.380 176.519 0.001 0.000 1.253 31 W CA -0.858 56.486 57.345 -0.001 0.000 1.274 31 W CB -1.266 28.192 29.460 -0.003 0.000 1.114 31 W HN 0.233 nan 8.180 nan 0.000 0.596 32 C N 3.789 122.811 119.300 -0.462 0.000 2.482 32 C HA 0.503 4.965 4.460 0.003 0.000 0.378 32 C C 2.302 177.212 174.990 -0.134 0.000 1.284 32 C CA 0.547 59.356 59.018 -0.348 0.000 1.826 32 C CB 0.052 27.301 27.740 -0.819 0.000 2.473 32 C HN 0.510 nan 8.230 nan 0.000 0.562 33 G N 7.043 115.838 108.800 -0.008 0.000 2.586 33 G HA2 -0.166 3.796 3.960 0.003 0.000 0.218 33 G HA3 -0.166 3.796 3.960 0.003 0.000 0.218 33 G C -0.211 174.687 174.900 -0.004 0.000 1.216 33 G CA 1.336 46.444 45.100 0.013 0.000 0.786 33 G HN 0.740 nan 8.290 nan 0.000 0.583 34 P HA -0.091 nan 4.420 nan 0.000 0.218 34 P C 1.732 179.036 177.300 0.006 0.000 1.146 34 P CA 1.183 64.292 63.100 0.015 0.000 0.813 34 P CB -0.285 31.430 31.700 0.024 0.000 0.778 35 C N 0.248 119.510 119.300 -0.062 0.000 2.453 35 C HA -0.036 4.426 4.460 0.003 0.000 0.277 35 C C 2.768 177.742 174.990 -0.028 0.000 1.262 35 C CA 0.861 59.828 59.018 -0.086 0.000 1.718 35 C CB -1.312 26.308 27.740 -0.200 0.000 2.031 35 C HN 0.289 nan 8.230 nan 0.000 0.480 36 K N 0.335 120.719 120.400 -0.027 0.000 2.097 36 K HA -0.069 4.253 4.320 0.003 0.000 0.205 36 K C 2.102 178.728 176.600 0.043 0.000 1.050 36 K CA 1.180 57.471 56.287 0.008 0.000 0.938 36 K CB -0.185 32.318 32.500 0.004 0.000 0.718 36 K HN 0.459 nan 8.250 nan 0.000 0.442 37 M N 0.155 119.783 119.600 0.047 0.000 2.213 37 M HA -0.127 4.355 4.480 0.003 0.000 0.263 37 M C 2.219 178.582 176.300 0.105 0.000 1.062 37 M CA 1.448 56.786 55.300 0.064 0.000 1.105 37 M CB -0.428 32.205 32.600 0.054 0.000 1.385 37 M HN 0.177 nan 8.290 nan 0.000 0.417 38 I N -0.393 120.261 120.570 0.140 0.000 3.783 38 I HA -0.100 4.072 4.170 0.003 0.000 0.310 38 I C 2.343 178.637 176.117 0.295 0.000 1.274 38 I CA 0.209 61.651 61.300 0.237 0.000 1.294 38 I CB -0.038 38.141 38.000 0.299 0.000 1.051 38 I HN 0.196 nan 8.210 nan 0.000 0.435 39 K N 1.710 122.232 120.400 0.203 0.000 2.020 39 K HA -0.185 4.137 4.320 0.003 0.000 0.212 39 K C -0.694 176.067 176.600 0.268 0.000 1.050 39 K CA 2.011 58.428 56.287 0.215 0.000 0.929 39 K CB -0.975 31.598 32.500 0.120 0.000 0.714 39 K HN 0.227 nan 8.250 nan 0.000 0.443 40 P HA -0.158 nan 4.420 nan 0.000 0.215 40 P C 1.114 178.556 177.300 0.237 0.000 1.153 40 P CA 1.087 64.299 63.100 0.186 0.000 0.853 40 P CB -0.090 31.691 31.700 0.135 0.000 0.788 41 F N -1.045 118.985 119.950 0.133 0.000 2.186 41 F HA -0.119 4.411 4.527 0.004 0.000 0.299 41 F C 2.067 177.944 175.800 0.129 0.000 1.090 41 F CA 1.017 59.085 58.000 0.113 0.000 1.307 41 F CB -0.814 38.255 39.000 0.115 0.000 1.019 41 F HN -0.211 nan 8.300 nan 0.000 0.489 42 F N 0.147 120.126 119.950 0.049 0.000 2.134 42 F HA -0.216 4.312 4.527 0.003 0.000 0.299 42 F C 2.871 178.528 175.800 -0.238 0.000 1.097 42 F CA 2.185 60.141 58.000 -0.073 0.000 1.264 42 F CB -0.866 38.215 39.000 0.136 0.000 1.001 42 F HN 0.083 nan 8.300 nan 0.000 0.479 43 H N -0.185 118.838 119.070 -0.079 0.000 2.353 43 H HA -0.125 4.433 4.556 0.003 0.000 0.300 43 H C 2.498 177.631 175.328 -0.325 0.000 1.090 43 H CA 1.752 57.680 56.048 -0.199 0.000 1.327 43 H CB -0.373 29.364 29.762 -0.043 0.000 1.383 43 H HN 0.416 nan 8.280 nan 0.000 0.508 44 S N 0.432 116.051 115.700 -0.135 0.000 2.383 44 S HA -0.127 4.345 4.470 0.003 0.000 0.229 44 S C 2.461 176.807 174.600 -0.423 0.000 1.030 44 S CA 1.212 59.285 58.200 -0.213 0.000 1.002 44 S CB -0.853 62.252 63.200 -0.158 0.000 0.829 44 S HN 0.401 nan 8.310 nan 0.000 0.467 45 L N 2.197 123.020 121.223 -0.667 0.000 2.083 45 L HA -0.092 4.250 4.340 0.003 0.000 0.209 45 L C 3.181 179.518 176.870 -0.889 0.000 1.083 45 L CA 1.447 55.895 54.840 -0.653 0.000 0.752 45 L CB -0.887 40.754 42.059 -0.697 0.000 0.899 45 L HN 0.637 nan 8.230 nan 0.000 0.433 46 S N -0.637 114.229 115.700 -1.390 0.000 2.402 46 S HA -0.180 4.292 4.470 0.003 0.000 0.229 46 S C 1.700 175.991 174.600 -0.514 0.000 1.021 46 S CA 1.056 58.464 58.200 -1.319 0.000 0.974 46 S CB -0.221 62.282 63.200 -1.163 0.000 0.800 46 S HN 0.492 nan 8.310 nan 0.000 0.484 47 E N 1.020 120.976 120.200 -0.407 0.000 2.158 47 E HA -0.000 4.352 4.350 0.003 0.000 0.191 47 E C 2.070 178.554 176.600 -0.192 0.000 0.982 47 E CA 0.748 57.018 56.400 -0.216 0.000 0.823 47 E CB -0.062 29.552 29.700 -0.143 0.000 0.766 47 E HN 0.645 nan 8.360 nan 0.000 0.468 48 K N 0.166 120.412 120.400 -0.255 0.000 2.167 48 K HA -0.048 4.273 4.320 0.003 0.000 0.203 48 K C -0.213 176.158 176.600 -0.381 0.000 1.052 48 K CA 0.738 56.823 56.287 -0.336 0.000 0.956 48 K CB 0.290 32.520 32.500 -0.450 0.000 0.735 48 K HN 0.015 nan 8.250 nan 0.000 0.451 49 Y N 0.990 121.256 120.300 -0.057 0.000 2.712 49 Y HA 0.127 4.679 4.550 0.003 0.000 0.328 49 Y C 1.019 176.966 175.900 0.079 0.000 0.995 49 Y CA -0.730 57.400 58.100 0.051 0.000 1.283 49 Y CB 1.523 40.081 38.460 0.164 0.000 1.092 49 Y HN 0.084 nan 8.280 nan 0.000 0.519 50 S N 0.398 116.166 115.700 0.114 0.000 2.382 50 S HA -0.252 4.220 4.470 0.003 0.000 0.228 50 S C 1.274 175.933 174.600 0.098 0.000 1.027 50 S CA 1.527 59.773 58.200 0.076 0.000 0.991 50 S CB -0.597 62.618 63.200 0.025 0.000 0.823 50 S HN 0.862 nan 8.310 nan 0.000 0.469 51 N N 0.571 119.339 118.700 0.113 0.000 2.515 51 N HA 0.153 4.895 4.740 0.003 0.000 0.191 51 N C -0.348 175.201 175.510 0.064 0.000 1.182 51 N CA -0.048 53.052 53.050 0.083 0.000 0.879 51 N CB 0.097 38.633 38.487 0.082 0.000 0.984 51 N HN 0.240 nan 8.380 nan 0.000 0.453 52 V N 1.010 120.976 119.914 0.086 0.000 2.735 52 V HA 0.384 4.506 4.120 0.003 0.000 0.310 52 V C -0.325 175.685 176.094 -0.141 0.000 1.061 52 V CA -0.909 61.337 62.300 -0.090 0.000 0.913 52 V CB 2.153 33.857 31.823 -0.197 0.000 1.005 52 V HN 0.127 nan 8.190 nan 0.000 0.428 53 I N 3.969 124.388 120.570 -0.252 0.000 2.353 53 I HA 0.451 4.623 4.170 0.003 0.000 0.293 53 I C -1.112 174.771 176.117 -0.390 0.000 0.992 53 I CA -0.094 61.106 61.300 -0.167 0.000 1.268 53 I CB 1.165 39.102 38.000 -0.105 0.000 1.387 53 I HN 0.420 nan 8.210 nan 0.000 0.478 54 F N 6.915 126.810 119.950 -0.091 0.000 2.427 54 F HA 0.490 5.019 4.527 0.003 0.000 0.348 54 F C -0.541 175.287 175.800 0.046 0.000 1.125 54 F CA -0.663 57.288 58.000 -0.082 0.000 0.989 54 F CB 1.213 39.969 39.000 -0.407 0.000 1.165 54 F HN 0.093 nan 8.300 nan 0.000 0.442 55 L N 2.593 123.970 121.223 0.256 0.000 2.342 55 L HA 0.505 4.847 4.340 0.003 0.000 0.271 55 L C -0.369 176.591 176.870 0.149 0.000 1.008 55 L CA -1.121 53.808 54.840 0.149 0.000 0.818 55 L CB 1.917 43.991 42.059 0.026 0.000 1.296 55 L HN 0.558 nan 8.230 nan 0.000 0.427 56 E N 1.297 121.529 120.200 0.054 0.000 2.199 56 E HA 0.633 4.985 4.350 0.003 0.000 0.265 56 E C -1.786 174.729 176.600 -0.142 0.000 0.882 56 E CA -0.503 55.849 56.400 -0.079 0.000 0.759 56 E CB 1.953 31.652 29.700 -0.002 0.000 1.148 56 E HN 0.355 nan 8.360 nan 0.000 0.412 57 V N 4.857 124.601 119.914 -0.284 0.000 2.407 57 V HA 0.151 4.273 4.120 0.003 0.000 0.291 57 V C -0.361 175.647 176.094 -0.143 0.000 1.018 57 V CA -0.859 61.302 62.300 -0.232 0.000 0.842 57 V CB 1.632 33.201 31.823 -0.423 0.000 0.996 57 V HN 0.720 nan 8.190 nan 0.000 0.426 58 D N 3.792 124.147 120.400 -0.075 0.000 2.317 58 D HA 0.109 4.751 4.640 0.003 0.000 0.252 58 D C 1.185 177.479 176.300 -0.009 0.000 1.174 58 D CA -0.266 53.702 54.000 -0.054 0.000 0.866 58 D CB 2.244 43.022 40.800 -0.037 0.000 1.127 58 D HN 0.450 nan 8.370 nan 0.000 0.467 59 V N 1.625 121.542 119.914 0.005 0.000 2.913 59 V HA -0.132 3.990 4.120 0.003 0.000 0.260 59 V C 1.216 177.334 176.094 0.039 0.000 1.098 59 V CA 1.179 63.501 62.300 0.036 0.000 1.121 59 V CB -0.237 31.599 31.823 0.022 0.000 0.714 59 V HN 0.404 nan 8.190 nan 0.000 0.487 60 D N 0.608 121.038 120.400 0.051 0.000 2.194 60 D HA -0.084 4.557 4.640 0.003 0.000 0.204 60 D C 1.743 178.066 176.300 0.039 0.000 0.964 60 D CA 1.428 55.470 54.000 0.070 0.000 0.846 60 D CB -0.098 40.768 40.800 0.111 0.000 0.962 60 D HN 0.461 nan 8.370 nan 0.000 0.490 61 D N -0.094 120.321 120.400 0.024 0.000 2.123 61 D HA -0.044 4.598 4.640 0.003 0.000 0.200 61 D C 0.539 176.842 176.300 0.005 0.000 0.976 61 D CA 0.674 54.682 54.000 0.013 0.000 0.831 61 D CB 0.092 40.895 40.800 0.006 0.000 0.974 61 D HN 0.134 nan 8.370 nan 0.000 0.469 62 C N 1.697 120.997 119.300 -0.000 0.000 3.075 62 C HA 0.287 4.748 4.460 0.003 0.000 0.262 62 C C 1.606 176.587 174.990 -0.015 0.000 1.371 62 C CA -0.851 58.158 59.018 -0.014 0.000 1.594 62 C CB -0.410 27.310 27.740 -0.033 0.000 1.849 62 C HN 0.215 nan 8.230 nan 0.000 0.475 63 Q N 1.394 121.188 119.800 -0.010 0.000 2.124 63 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 63 Q C 1.893 177.872 176.000 -0.035 0.000 0.977 63 Q CA 2.012 57.806 55.803 -0.015 0.000 0.850 63 Q CB 0.128 28.863 28.738 -0.005 0.000 0.901 63 Q HN 0.814 nan 8.270 nan 0.000 0.429 64 D N 0.207 120.585 120.400 -0.035 0.000 2.117 64 D HA -0.146 4.496 4.640 0.003 0.000 0.197 64 D C 1.868 178.123 176.300 -0.075 0.000 0.987 64 D CA 1.178 55.151 54.000 -0.045 0.000 0.829 64 D CB -0.629 40.152 40.800 -0.032 0.000 0.961 64 D HN 0.114 nan 8.370 nan 0.000 0.460 65 V N 1.542 121.395 119.914 -0.101 0.000 2.307 65 V HA -0.178 3.944 4.120 0.003 0.000 0.245 65 V C 2.935 178.931 176.094 -0.163 0.000 1.045 65 V CA 1.836 64.024 62.300 -0.188 0.000 1.024 65 V CB -1.053 30.603 31.823 -0.278 0.000 0.651 65 V HN 0.394 nan 8.190 nan 0.000 0.449 66 A N 0.025 122.780 122.820 -0.109 0.000 1.883 66 A HA -0.242 4.080 4.320 0.003 0.000 0.217 66 A C 2.493 179.947 177.584 -0.217 0.000 1.186 66 A CA 2.529 54.448 52.037 -0.196 0.000 0.624 66 A CB -0.842 18.100 19.000 -0.096 0.000 0.822 66 A HN 0.527 nan 8.150 nan 0.000 0.444 67 S N -0.221 115.403 115.700 -0.128 0.000 2.348 67 S HA -0.190 4.282 4.470 0.003 0.000 0.221 67 S C 1.848 176.388 174.600 -0.101 0.000 1.033 67 S CA 1.581 59.721 58.200 -0.100 0.000 1.010 67 S CB -0.439 62.724 63.200 -0.062 0.000 0.891 67 S HN 0.699 nan 8.310 nan 0.000 0.442 68 E N -0.065 120.081 120.200 -0.090 0.000 2.153 68 E HA -0.128 4.224 4.350 0.003 0.000 0.194 68 E C 1.656 178.219 176.600 -0.061 0.000 0.988 68 E CA 1.092 57.457 56.400 -0.060 0.000 0.811 68 E CB -0.204 29.470 29.700 -0.043 0.000 0.746 68 E HN 0.449 nan 8.360 nan 0.000 0.466 69 C N 0.714 119.933 119.300 -0.135 0.000 2.626 69 C HA 0.075 4.537 4.460 0.003 0.000 0.266 69 C C 0.205 175.069 174.990 -0.210 0.000 1.317 69 C CA -0.208 58.724 59.018 -0.144 0.000 1.716 69 C CB -1.207 26.368 27.740 -0.276 0.000 1.819 69 C HN 0.434 nan 8.230 nan 0.000 0.578 70 E N -0.207 119.882 120.200 -0.185 0.000 2.297 70 E HA -0.172 4.179 4.350 0.003 0.000 0.228 70 E C -0.205 176.270 176.600 -0.207 0.000 1.213 70 E CA -0.138 56.170 56.400 -0.153 0.000 0.712 70 E CB -1.340 28.306 29.700 -0.089 0.000 1.202 70 E HN 0.461 nan 8.360 nan 0.000 0.376 71 V N 1.178 120.901 119.914 -0.317 0.000 2.686 71 V HA 0.111 4.233 4.120 0.003 0.000 0.295 71 V C 1.363 177.343 176.094 -0.190 0.000 1.055 71 V CA 1.156 63.248 62.300 -0.347 0.000 1.050 71 V CB 1.385 32.865 31.823 -0.570 0.000 0.984 71 V HN 0.442 nan 8.190 nan 0.000 0.482 72 K N 0.806 121.124 120.400 -0.138 0.000 2.603 72 K HA 0.331 4.653 4.320 0.003 0.000 0.202 72 K C -0.113 176.460 176.600 -0.045 0.000 1.279 72 K CA -0.247 55.997 56.287 -0.072 0.000 1.056 72 K CB 0.922 33.392 32.500 -0.050 0.000 1.062 72 K HN 0.461 nan 8.250 nan 0.000 0.606 73 S N 0.735 116.391 115.700 -0.072 0.000 2.569 73 S HA 0.701 5.173 4.470 0.003 0.000 0.280 73 S C -1.421 173.114 174.600 -0.109 0.000 1.111 73 S CA -0.665 57.502 58.200 -0.056 0.000 0.887 73 S CB 1.678 64.856 63.200 -0.036 0.000 1.095 73 S HN 0.221 nan 8.310 nan 0.000 0.476 74 M N 3.307 122.835 119.600 -0.119 0.000 2.386 74 M HA 0.481 4.963 4.480 0.003 0.000 0.293 74 M C -2.647 173.552 176.300 -0.168 0.000 1.120 74 M CA -1.701 53.480 55.300 -0.198 0.000 0.909 74 M CB 2.280 34.713 32.600 -0.279 0.000 1.661 74 M HN 0.318 nan 8.290 nan 0.000 0.452 75 P HA 0.279 nan 4.420 nan 0.000 0.274 75 P C -1.056 175.937 177.300 -0.512 0.000 1.231 75 P CA -0.274 62.570 63.100 -0.428 0.000 0.790 75 P CB 0.792 32.170 31.700 -0.536 0.000 0.951 76 T N 2.439 116.650 114.554 -0.571 0.000 2.807 76 T HA 0.518 4.870 4.350 0.003 0.000 0.279 76 T C -0.607 173.650 174.700 -0.738 0.000 0.993 76 T CA -0.047 61.761 62.100 -0.487 0.000 0.970 76 T CB 0.214 68.945 68.868 -0.227 0.000 0.950 76 T HN 0.114 nan 8.240 nan 0.000 0.441 77 F N 2.384 122.136 119.950 -0.331 0.000 2.427 77 F HA 0.475 5.004 4.527 0.002 0.000 0.346 77 F C 0.780 176.408 175.800 -0.287 0.000 1.120 77 F CA -0.860 56.902 58.000 -0.396 0.000 1.033 77 F CB 1.346 39.978 39.000 -0.612 0.000 1.126 77 F HN 0.311 nan 8.300 nan 0.000 0.462 78 Q N 2.815 122.567 119.800 -0.079 0.000 2.342 78 Q HA 0.576 4.917 4.340 0.003 0.000 0.267 78 Q C -1.538 174.266 176.000 -0.325 0.000 1.038 78 Q CA -0.855 54.919 55.803 -0.049 0.000 0.832 78 Q CB 2.535 31.383 28.738 0.183 0.000 1.323 78 Q HN 0.478 nan 8.270 nan 0.000 0.448 79 F N 1.688 121.522 119.950 -0.193 0.000 2.482 79 F HA 0.539 5.068 4.527 0.003 0.000 0.331 79 F C -0.650 174.934 175.800 -0.359 0.000 1.115 79 F CA -0.571 57.354 58.000 -0.125 0.000 0.955 79 F CB 0.967 39.933 39.000 -0.056 0.000 1.136 79 F HN 0.377 nan 8.300 nan 0.000 0.452 80 F N 2.410 122.432 119.950 0.120 0.000 2.551 80 F HA 0.579 5.108 4.527 0.003 0.000 0.316 80 F C -0.237 175.577 175.800 0.023 0.000 1.089 80 F CA -1.023 57.011 58.000 0.056 0.000 0.915 80 F CB 1.997 40.989 39.000 -0.015 0.000 1.186 80 F HN 0.121 nan 8.300 nan 0.000 0.456 81 K N 2.508 123.019 120.400 0.186 0.000 2.507 81 K HA 0.261 4.582 4.320 0.003 0.000 0.252 81 K C -0.709 175.945 176.600 0.091 0.000 0.943 81 K CA -0.761 55.586 56.287 0.100 0.000 0.808 81 K CB 1.919 34.454 32.500 0.060 0.000 1.142 81 K HN 0.607 nan 8.250 nan 0.000 0.426 82 K N 1.208 121.642 120.400 0.056 0.000 3.451 82 K HA -0.274 4.048 4.320 0.003 0.000 0.273 82 K C 0.634 177.264 176.600 0.049 0.000 0.944 82 K CA 0.824 57.131 56.287 0.033 0.000 0.734 82 K CB -1.477 31.038 32.500 0.025 0.000 1.437 82 K HN 1.196 nan 8.250 nan 0.000 0.454 83 G N 0.117 108.948 108.800 0.051 0.000 2.220 83 G HA2 -0.407 3.555 3.960 0.003 0.000 0.269 83 G HA3 -0.407 3.555 3.960 0.003 0.000 0.269 83 G C 0.015 175.035 174.900 0.200 0.000 0.977 83 G CA 0.982 46.114 45.100 0.055 0.000 0.634 83 G HN 0.575 nan 8.290 nan 0.000 0.539 84 Q N 0.283 120.214 119.800 0.218 0.000 2.256 84 Q HA 0.586 4.928 4.340 0.003 0.000 0.257 84 Q C 0.142 176.269 176.000 0.212 0.000 0.936 84 Q CA -0.822 55.111 55.803 0.216 0.000 0.903 84 Q CB 0.716 29.518 28.738 0.108 0.000 1.263 84 Q HN 0.276 nan 8.270 nan 0.000 0.440 85 K N 2.784 123.232 120.400 0.079 0.000 2.339 85 K HA 0.136 4.457 4.320 0.003 0.000 0.286 85 K C 0.205 176.732 176.600 -0.121 0.000 1.050 85 K CA -0.052 56.056 56.287 -0.297 0.000 0.956 85 K CB 0.596 32.888 32.500 -0.348 0.000 0.990 85 K HN 0.608 nan 8.250 nan 0.000 0.475 86 V N 0.493 120.339 119.914 -0.113 0.000 3.432 86 V HA 0.479 4.601 4.120 0.003 0.000 0.298 86 V C 0.388 176.465 176.094 -0.027 0.000 1.464 86 V CA 0.177 62.455 62.300 -0.037 0.000 1.046 86 V CB 0.333 32.150 31.823 -0.010 0.000 0.887 86 V HN 0.745 nan 8.190 nan 0.000 0.441 87 G N -0.116 108.694 108.800 0.016 0.000 2.547 87 G HA2 0.614 4.576 3.960 0.003 0.000 0.291 87 G HA3 0.614 4.576 3.960 0.003 0.000 0.291 87 G C -1.883 173.190 174.900 0.289 0.000 1.471 87 G CA -0.075 45.072 45.100 0.079 0.000 0.798 87 G HN 0.423 nan 8.290 nan 0.000 0.504 88 E N -0.942 119.452 120.200 0.324 0.000 2.431 88 E HA 0.600 4.952 4.350 0.003 0.000 0.287 88 E C -1.735 175.109 176.600 0.406 0.000 1.032 88 E CA -0.934 55.669 56.400 0.337 0.000 0.839 88 E CB 1.844 31.626 29.700 0.138 0.000 1.218 88 E HN 1.163 nan 8.360 nan 0.000 0.424 89 F N 0.004 120.139 119.950 0.310 0.000 2.741 89 F HA 0.811 5.340 4.527 0.003 0.000 0.313 89 F C -1.423 174.520 175.800 0.238 0.000 1.153 89 F CA -0.686 57.451 58.000 0.228 0.000 0.931 89 F CB 1.470 40.602 39.000 0.220 0.000 1.335 89 F HN 0.248 nan 8.300 nan 0.000 0.460 90 S N -0.322 115.540 115.700 0.270 0.000 2.634 90 S HA 0.939 5.411 4.470 0.003 0.000 0.296 90 S C -0.403 174.396 174.600 0.331 0.000 1.104 90 S CA -0.329 57.933 58.200 0.103 0.000 0.920 90 S CB 1.574 64.786 63.200 0.020 0.000 1.111 90 S HN 1.911 nan 8.310 nan 0.000 0.493 91 G N 0.266 109.198 108.800 0.220 0.000 2.674 91 G HA2 0.327 4.289 3.960 0.003 0.000 0.686 91 G HA3 0.327 4.289 3.960 0.003 0.000 0.686 91 G C -0.334 174.814 174.900 0.414 0.000 1.195 91 G CA -0.489 44.772 45.100 0.267 0.000 0.776 91 G HN 1.215 nan 8.290 nan 0.000 0.654 92 A N 1.253 124.249 122.820 0.293 0.000 3.063 92 A HA 0.509 4.831 4.320 0.003 0.000 0.263 92 A C 0.688 178.419 177.584 0.246 0.000 1.736 92 A CA 0.208 52.429 52.037 0.307 0.000 1.408 92 A CB -0.382 18.730 19.000 0.187 0.000 1.108 92 A HN 1.003 nan 8.150 nan 0.000 0.621 93 N N 1.036 119.927 118.700 0.319 0.000 2.469 93 N HA 0.192 4.933 4.740 0.003 0.000 0.253 93 N C 0.666 176.244 175.510 0.114 0.000 0.970 93 N CA -0.270 52.873 53.050 0.155 0.000 0.940 93 N CB 0.935 39.492 38.487 0.116 0.000 1.128 93 N HN 0.428 nan 8.380 nan 0.000 0.503 94 K N 2.223 122.595 120.400 -0.048 0.000 2.057 94 K HA -0.118 4.203 4.320 0.003 0.000 0.206 94 K C 0.842 177.423 176.600 -0.033 0.000 1.050 94 K CA 1.416 57.565 56.287 -0.230 0.000 0.935 94 K CB 0.293 32.314 32.500 -0.798 0.000 0.715 94 K HN 0.467 nan 8.250 nan 0.000 0.439 95 E N 0.841 121.007 120.200 -0.056 0.000 2.106 95 E HA -0.133 4.218 4.350 0.003 0.000 0.192 95 E C 1.780 178.380 176.600 -0.001 0.000 0.984 95 E CA 1.108 57.506 56.400 -0.003 0.000 0.806 95 E CB 0.089 29.767 29.700 -0.036 0.000 0.750 95 E HN 0.149 nan 8.360 nan 0.000 0.458 96 K N 0.145 120.503 120.400 -0.069 0.000 2.057 96 K HA -0.126 4.196 4.320 0.003 0.000 0.206 96 K C 1.936 178.477 176.600 -0.098 0.000 1.050 96 K CA 0.640 56.799 56.287 -0.213 0.000 0.935 96 K CB -0.094 32.104 32.500 -0.502 0.000 0.715 96 K HN 0.056 nan 8.250 nan 0.000 0.439 97 L N 2.260 123.582 121.223 0.165 0.000 1.990 97 L HA -0.215 4.127 4.340 0.003 0.000 0.213 97 L C 2.180 179.201 176.870 0.252 0.000 1.072 97 L CA 2.074 57.127 54.840 0.355 0.000 0.755 97 L CB -0.813 41.412 42.059 0.276 0.000 0.889 97 L HN 0.333 nan 8.230 nan 0.000 0.432 98 E N -1.242 119.099 120.200 0.234 0.000 2.107 98 E HA -0.139 4.213 4.350 0.003 0.000 0.191 98 E C 2.062 178.702 176.600 0.066 0.000 0.982 98 E CA 0.917 57.420 56.400 0.173 0.000 0.809 98 E CB -0.113 29.765 29.700 0.297 0.000 0.756 98 E HN 0.542 nan 8.360 nan 0.000 0.459 99 A N 0.076 122.918 122.820 0.038 0.000 1.972 99 A HA -0.131 4.191 4.320 0.003 0.000 0.219 99 A C 2.285 179.819 177.584 -0.084 0.000 1.169 99 A CA 1.804 53.827 52.037 -0.023 0.000 0.635 99 A CB -0.652 18.318 19.000 -0.051 0.000 0.810 99 A HN 0.307 nan 8.150 nan 0.000 0.446 100 T N -0.013 114.475 114.554 -0.111 0.000 2.896 100 T HA 0.031 4.383 4.350 0.003 0.000 0.263 100 T C 1.779 176.317 174.700 -0.270 0.000 1.050 100 T CA 1.127 63.073 62.100 -0.256 0.000 1.140 100 T CB -0.299 68.352 68.868 -0.361 0.000 0.877 100 T HN 0.413 nan 8.240 nan 0.000 0.457 101 I N 1.802 122.295 120.570 -0.128 0.000 2.163 101 I HA -0.201 3.970 4.170 0.003 0.000 0.243 101 I C 2.409 178.414 176.117 -0.185 0.000 1.085 101 I CA 1.035 62.252 61.300 -0.138 0.000 1.347 101 I CB -0.308 37.555 38.000 -0.229 0.000 1.044 101 I HN 0.215 nan 8.210 nan 0.000 0.408 102 N N 0.252 118.866 118.700 -0.143 0.000 2.309 102 N HA -0.181 4.561 4.740 0.003 0.000 0.182 102 N C 1.798 177.269 175.510 -0.064 0.000 1.018 102 N CA 0.867 53.874 53.050 -0.072 0.000 0.876 102 N CB -0.165 38.321 38.487 -0.001 0.000 0.972 102 N HN 0.372 nan 8.380 nan 0.000 0.434 103 E N 1.015 121.158 120.200 -0.095 0.000 2.107 103 E HA -0.014 4.338 4.350 0.003 0.000 0.191 103 E C 1.739 178.282 176.600 -0.095 0.000 0.982 103 E CA 0.499 56.843 56.400 -0.093 0.000 0.809 103 E CB 0.162 29.789 29.700 -0.122 0.000 0.756 103 E HN 0.345 nan 8.360 nan 0.000 0.459 104 L N 0.039 121.189 121.223 -0.122 0.000 2.513 104 L HA 0.121 4.462 4.340 0.003 0.000 0.222 104 L C 1.432 178.269 176.870 -0.055 0.000 1.096 104 L CA -0.237 54.545 54.840 -0.096 0.000 0.857 104 L CB 0.659 42.637 42.059 -0.135 0.000 1.026 104 L HN -0.099 nan 8.230 nan 0.000 0.469 105 V N 0.000 119.879 119.914 -0.059 0.000 2.409 105 V HA 0.000 4.122 4.120 0.003 0.000 0.244 105 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 105 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556