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 2eik_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.613 176.600 0.021 0.000 0.988 7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 7 K CB 0.000 32.508 32.500 0.014 0.000 1.064 8 I N 0.975 121.556 120.570 0.019 0.000 5.548 8 I HA -0.340 3.830 4.170 0.000 0.000 0.177 8 I C 0.510 176.654 176.117 0.044 0.000 1.814 8 I CA 1.495 62.800 61.300 0.009 0.000 2.031 8 I CB -0.597 37.387 38.000 -0.026 0.000 3.357 8 I HN 0.639 nan 8.210 nan 0.000 0.170 9 K N 0.559 121.007 120.400 0.079 0.000 3.844 9 K HA 0.449 4.769 4.320 0.000 0.000 0.187 9 K C 1.058 177.753 176.600 0.158 0.000 1.145 9 K CA 0.899 57.276 56.287 0.150 0.000 1.712 9 K CB -0.057 32.517 32.500 0.123 0.000 2.385 9 K HN 0.243 nan 8.250 nan 0.000 0.570 10 N N -1.102 117.686 118.700 0.147 0.000 2.815 10 N HA -0.242 4.498 4.740 0.000 0.000 0.248 10 N C -1.609 174.007 175.510 0.177 0.000 1.110 10 N CA 0.519 53.645 53.050 0.128 0.000 0.699 10 N CB -1.764 36.773 38.487 0.083 0.000 1.040 10 N HN 0.416 nan 8.380 nan 0.000 0.555 11 Y N 0.943 121.282 120.300 0.066 0.000 2.620 11 Y HA 0.038 4.588 4.550 0.000 0.000 0.330 11 Y C 1.612 177.520 175.900 0.014 0.000 1.186 11 Y CA 0.887 59.022 58.100 0.059 0.000 1.467 11 Y CB 0.571 39.045 38.460 0.023 0.000 1.262 11 Y HN 0.244 nan 8.280 nan 0.000 0.550 12 Q N 2.596 122.227 119.800 -0.282 0.000 2.240 12 Q HA 0.097 4.437 4.340 0.000 0.000 0.194 12 Q C 0.063 175.721 176.000 -0.569 0.000 0.982 12 Q CA 1.022 56.663 55.803 -0.271 0.000 0.842 12 Q CB 0.592 29.224 28.738 -0.175 0.000 0.941 12 Q HN 0.692 nan 8.270 nan 0.000 0.516 13 T N -1.264 112.782 114.554 -0.847 0.000 2.792 13 T HA 0.555 4.905 4.350 0.000 0.000 0.303 13 T C -1.770 172.456 174.700 -0.790 0.000 1.310 13 T CA -0.357 61.259 62.100 -0.807 0.000 1.007 13 T CB 1.506 70.201 68.868 -0.289 0.000 1.335 13 T HN 0.240 nan 8.240 nan 0.000 0.504 14 A N 4.091 126.718 122.820 -0.321 0.000 2.545 14 A HA 0.486 4.806 4.320 0.000 0.000 0.253 14 A C -1.859 175.737 177.584 0.019 0.000 1.074 14 A CA -0.522 51.487 52.037 -0.047 0.000 0.760 14 A CB -0.635 18.388 19.000 0.039 0.000 1.005 14 A HN 0.635 nan 8.150 nan 0.000 0.506 15 P HA 0.226 nan 4.420 nan 0.000 0.277 15 P C -0.131 177.313 177.300 0.240 0.000 1.271 15 P CA -0.538 62.680 63.100 0.197 0.000 0.795 15 P CB 0.406 32.270 31.700 0.273 0.000 1.101 16 F N 1.126 121.150 119.950 0.124 0.000 2.608 16 F HA 0.079 4.606 4.527 0.000 0.000 0.380 16 F C 0.306 176.210 175.800 0.174 0.000 1.083 16 F CA 0.410 58.489 58.000 0.132 0.000 1.266 16 F CB 0.139 39.196 39.000 0.094 0.000 1.076 16 F HN 0.119 nan 8.300 nan 0.000 0.574 17 D N 4.095 124.140 120.400 -0.592 0.000 2.440 17 D HA 0.099 4.739 4.640 0.000 0.000 0.239 17 D C 0.793 176.631 176.300 -0.770 0.000 1.084 17 D CA 0.008 53.792 54.000 -0.359 0.000 0.843 17 D CB 1.791 42.652 40.800 0.102 0.000 1.097 17 D HN 0.620 nan 8.370 nan 0.000 0.531 18 S N 3.999 119.366 115.700 -0.555 0.000 2.465 18 S HA -0.183 4.287 4.470 0.000 0.000 0.241 18 S C 1.477 175.911 174.600 -0.277 0.000 1.000 18 S CA 0.768 58.777 58.200 -0.318 0.000 0.964 18 S CB -0.088 63.116 63.200 0.006 0.000 0.763 18 S HN 0.526 nan 8.310 nan 0.000 0.512 19 R N -0.310 119.954 120.500 -0.394 0.000 2.189 19 R HA 0.157 4.497 4.340 0.000 0.000 0.218 19 R C -0.350 175.351 176.300 -0.998 0.000 1.074 19 R CA 0.795 56.469 56.100 -0.710 0.000 0.991 19 R CB -0.143 29.570 30.300 -0.979 0.000 0.883 19 R HN 0.544 nan 8.270 nan 0.000 0.457 20 F N 0.400 120.299 119.950 -0.085 0.000 2.769 20 F HA 0.287 4.814 4.527 0.000 0.000 0.358 20 F C -1.883 173.878 175.800 -0.064 0.000 1.285 20 F CA -1.864 56.118 58.000 -0.029 0.000 1.199 20 F CB 1.844 40.853 39.000 0.015 0.000 1.558 20 F HN -0.165 nan 8.300 nan 0.000 0.583 21 P HA 0.083 nan 4.420 nan 0.000 0.261 21 P C -0.318 177.134 177.300 0.253 0.000 1.268 21 P CA 0.477 63.724 63.100 0.246 0.000 0.833 21 P CB 0.559 32.435 31.700 0.294 0.000 1.231 22 N N -0.027 118.789 118.700 0.194 0.000 2.530 22 N HA 0.164 4.904 4.740 0.000 0.000 0.283 22 N C 1.364 176.963 175.510 0.147 0.000 1.238 22 N CA -0.547 52.598 53.050 0.158 0.000 0.971 22 N CB 0.571 39.135 38.487 0.128 0.000 1.195 22 N HN -0.054 nan 8.380 nan 0.000 0.583 23 Q N -0.142 119.727 119.800 0.115 0.000 2.181 23 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 23 Q C -0.033 176.025 176.000 0.098 0.000 0.980 23 Q CA 0.980 56.841 55.803 0.097 0.000 0.862 23 Q CB -0.108 28.675 28.738 0.074 0.000 0.905 23 Q HN 0.355 nan 8.270 nan 0.000 0.429 24 N N 1.169 119.933 118.700 0.108 0.000 2.402 24 N HA -0.031 4.709 4.740 0.000 0.000 0.252 24 N C -0.108 175.482 175.510 0.132 0.000 1.118 24 N CA 0.275 53.392 53.050 0.112 0.000 0.945 24 N CB 0.779 39.330 38.487 0.106 0.000 1.147 24 N HN 0.072 nan 8.380 nan 0.000 0.495 25 Q N 1.974 121.843 119.800 0.114 0.000 2.198 25 Q HA 0.094 4.434 4.340 0.000 0.000 0.209 25 Q C 0.898 176.952 176.000 0.090 0.000 0.848 25 Q CA 0.062 55.917 55.803 0.087 0.000 0.974 25 Q CB 0.237 29.016 28.738 0.068 0.000 1.115 25 Q HN 0.599 nan 8.270 nan 0.000 0.494 26 T N 0.791 115.442 114.554 0.161 0.000 2.665 26 T HA -0.216 4.134 4.350 0.000 0.000 0.268 26 T C 1.867 176.694 174.700 0.211 0.000 1.035 26 T CA 1.714 63.977 62.100 0.270 0.000 1.151 26 T CB 0.010 69.005 68.868 0.211 0.000 0.862 26 T HN 0.190 nan 8.240 nan 0.000 0.438 27 R N 1.484 122.034 120.500 0.083 0.000 2.092 27 R HA 0.001 4.341 4.340 0.000 0.000 0.231 27 R C 2.349 178.466 176.300 -0.305 0.000 1.119 27 R CA 1.116 57.247 56.100 0.051 0.000 0.970 27 R CB -0.565 29.844 30.300 0.182 0.000 0.864 27 R HN 0.242 nan 8.270 nan 0.000 0.440 28 N N 0.080 118.333 118.700 -0.746 0.000 2.069 28 N HA -0.199 4.541 4.740 0.000 0.000 0.191 28 N C 1.805 177.209 175.510 -0.176 0.000 1.031 28 N CA 1.618 54.099 53.050 -0.948 0.000 0.852 28 N CB -0.716 37.433 38.487 -0.563 0.000 1.018 28 N HN 0.409 nan 8.380 nan 0.000 0.423 29 c N 0.615 119.266 118.600 0.085 0.000 2.436 29 c HA -0.075 4.495 4.570 0.000 0.000 0.277 29 c C 2.622 177.008 174.090 0.493 0.000 1.241 29 c CA 0.957 57.488 56.329 0.336 0.000 1.721 29 c CB -1.852 40.919 42.510 0.433 0.000 2.043 29 c HN 0.670 nan 8.230 nan 0.000 0.472 30 W N 1.052 122.505 121.300 0.256 0.000 2.317 30 W HA -0.237 4.423 4.660 0.000 0.000 0.318 30 W C 2.419 178.974 176.519 0.061 0.000 1.227 30 W CA 1.989 59.388 57.345 0.089 0.000 1.269 30 W CB -0.790 28.669 29.460 -0.002 0.000 1.155 30 W HN 0.450 nan 8.180 nan 0.000 0.484 31 Q N 1.060 120.922 119.800 0.104 0.000 2.045 31 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 31 Q C 1.933 177.925 176.000 -0.014 0.000 0.991 31 Q CA 2.383 58.172 55.803 -0.023 0.000 0.851 31 Q CB -1.073 27.751 28.738 0.142 0.000 0.911 31 Q HN 0.288 nan 8.270 nan 0.000 0.418 32 N N -1.042 117.740 118.700 0.136 0.000 2.244 32 N HA -0.171 4.569 4.740 0.000 0.000 0.183 32 N C 1.612 177.255 175.510 0.223 0.000 1.016 32 N CA 1.217 54.414 53.050 0.245 0.000 0.866 32 N CB -0.294 38.401 38.487 0.348 0.000 0.980 32 N HN 0.359 nan 8.380 nan 0.000 0.430 33 Y N 2.041 122.358 120.300 0.027 0.000 2.145 33 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 33 Y C 2.333 178.141 175.900 -0.154 0.000 1.145 33 Y CA 1.226 59.204 58.100 -0.202 0.000 1.148 33 Y CB -0.428 37.967 38.460 -0.107 0.000 0.981 33 Y HN -0.065 nan 8.280 nan 0.000 0.507 34 L N -0.119 120.951 121.223 -0.256 0.000 1.989 34 L HA -0.271 4.069 4.340 0.000 0.000 0.211 34 L C 2.151 178.827 176.870 -0.322 0.000 1.071 34 L CA 1.769 56.372 54.840 -0.396 0.000 0.749 34 L CB -0.698 41.017 42.059 -0.574 0.000 0.890 34 L HN 0.221 nan 8.230 nan 0.000 0.431 35 D N -0.337 119.867 120.400 -0.326 0.000 2.104 35 D HA -0.244 4.396 4.640 0.000 0.000 0.194 35 D C 1.837 177.842 176.300 -0.492 0.000 0.994 35 D CA 1.276 54.959 54.000 -0.527 0.000 0.830 35 D CB -0.337 39.919 40.800 -0.905 0.000 0.959 35 D HN 0.212 nan 8.370 nan 0.000 0.452 36 F N 1.125 120.866 119.950 -0.348 0.000 2.069 36 F HA -0.202 4.325 4.527 0.000 0.000 0.298 36 F C 2.215 177.786 175.800 -0.383 0.000 1.113 36 F CA 1.750 59.625 58.000 -0.208 0.000 1.214 36 F CB -0.591 38.326 39.000 -0.138 0.000 0.978 36 F HN 0.044 nan 8.300 nan 0.000 0.474 37 H N -0.610 118.096 119.070 -0.606 0.000 2.457 37 H HA 0.040 4.596 4.556 0.000 0.000 0.294 37 H C 2.282 177.321 175.328 -0.483 0.000 1.064 37 H CA 1.476 57.136 56.048 -0.646 0.000 1.330 37 H CB -0.149 29.236 29.762 -0.627 0.000 1.395 37 H HN 0.222 nan 8.280 nan 0.000 0.541 38 R N -0.708 119.601 120.500 -0.317 0.000 2.073 38 R HA -0.070 4.270 4.340 0.000 0.000 0.229 38 R C 2.448 178.601 176.300 -0.244 0.000 1.120 38 R CA 1.165 57.121 56.100 -0.241 0.000 0.967 38 R CB -0.536 29.633 30.300 -0.217 0.000 0.862 38 R HN 0.353 nan 8.270 nan 0.000 0.436 39 c N 0.984 119.406 118.600 -0.297 0.000 2.446 39 c HA -0.055 4.515 4.570 0.000 0.000 0.277 39 c C 2.510 176.432 174.090 -0.279 0.000 1.275 39 c CA 0.784 56.980 56.329 -0.221 0.000 1.727 39 c CB -0.621 41.815 42.510 -0.124 0.000 2.010 39 c HN 0.519 nan 8.230 nan 0.000 0.486 40 E N 0.497 120.395 120.200 -0.502 0.000 2.110 40 E HA -0.282 4.068 4.350 0.000 0.000 0.193 40 E C 2.201 178.640 176.600 -0.268 0.000 0.988 40 E CA 1.490 57.601 56.400 -0.482 0.000 0.804 40 E CB -0.190 29.019 29.700 -0.819 0.000 0.745 40 E HN 0.745 nan 8.360 nan 0.000 0.458 41 K N 0.145 120.402 120.400 -0.238 0.000 2.103 41 K HA -0.070 4.250 4.320 0.000 0.000 0.204 41 K C 1.995 178.528 176.600 -0.111 0.000 1.052 41 K CA 1.113 57.312 56.287 -0.148 0.000 0.945 41 K CB -0.157 32.264 32.500 -0.132 0.000 0.722 41 K HN 0.114 nan 8.250 nan 0.000 0.443 42 A N 1.322 124.073 122.820 -0.116 0.000 1.858 42 A HA -0.160 4.160 4.320 0.000 0.000 0.216 42 A C 2.149 179.692 177.584 -0.067 0.000 1.190 42 A CA 1.754 53.743 52.037 -0.081 0.000 0.617 42 A CB -0.479 18.475 19.000 -0.076 0.000 0.827 42 A HN 0.310 nan 8.150 nan 0.000 0.443 43 M N -0.365 119.189 119.600 -0.078 0.000 2.086 43 M HA -0.092 4.388 4.480 0.000 0.000 0.261 43 M C 2.179 178.449 176.300 -0.051 0.000 1.067 43 M CA 2.081 57.347 55.300 -0.057 0.000 1.116 43 M CB -2.230 30.334 32.600 -0.059 0.000 1.348 43 M HN 0.402 nan 8.290 nan 0.000 0.407 44 T N 1.204 115.720 114.554 -0.065 0.000 2.833 44 T HA -0.017 4.333 4.350 0.000 0.000 0.269 44 T C 1.913 176.589 174.700 -0.039 0.000 1.054 44 T CA 1.454 63.525 62.100 -0.049 0.000 1.135 44 T CB -0.249 68.584 68.868 -0.057 0.000 0.869 44 T HN 0.463 nan 8.240 nan 0.000 0.466 45 A N 2.124 124.917 122.820 -0.045 0.000 1.823 45 A HA -0.020 4.300 4.320 0.000 0.000 0.214 45 A C 2.081 179.648 177.584 -0.028 0.000 1.225 45 A CA 0.900 52.915 52.037 -0.035 0.000 0.604 45 A CB -0.316 18.660 19.000 -0.040 0.000 0.878 45 A HN 0.225 nan 8.150 nan 0.000 0.450 46 K N -0.124 120.259 120.400 -0.028 0.000 2.585 46 K HA 0.040 4.360 4.320 0.000 0.000 0.194 46 K C 0.650 177.240 176.600 -0.018 0.000 1.037 46 K CA 0.732 57.006 56.287 -0.022 0.000 0.964 46 K CB -0.894 31.593 32.500 -0.022 0.000 0.787 46 K HN 0.971 nan 8.250 nan 0.000 0.488 47 G N 0.880 109.669 108.800 -0.019 0.000 2.689 47 G HA2 -0.133 3.827 3.960 0.000 0.000 0.273 47 G HA3 -0.133 3.827 3.960 0.000 0.000 0.273 47 G C 0.090 174.982 174.900 -0.013 0.000 1.062 47 G CA 0.001 45.092 45.100 -0.014 0.000 1.279 47 G HN 0.559 nan 8.290 nan 0.000 0.547 48 G N -0.322 108.469 108.800 -0.015 0.000 2.749 48 G HA2 0.682 4.642 3.960 0.000 0.000 0.300 48 G HA3 0.682 4.642 3.960 0.000 0.000 0.300 48 G C -1.695 173.199 174.900 -0.011 0.000 1.352 48 G CA 0.040 45.133 45.100 -0.012 0.000 0.789 48 G HN 0.510 nan 8.290 nan 0.000 0.509 49 D N -0.767 119.630 120.400 -0.005 0.000 2.308 49 D HA 0.432 5.072 4.640 0.000 0.000 0.242 49 D C 1.353 177.655 176.300 0.003 0.000 1.059 49 D CA -0.514 53.486 54.000 0.000 0.000 0.830 49 D CB 2.018 42.822 40.800 0.006 0.000 1.161 49 D HN 0.072 nan 8.370 nan 0.000 0.494 50 V N 2.875 122.791 119.914 0.002 0.000 3.026 50 V HA -0.193 3.927 4.120 0.000 0.000 0.265 50 V C 2.273 178.403 176.094 0.059 0.000 1.121 50 V CA 1.784 64.089 62.300 0.009 0.000 1.142 50 V CB -0.992 30.835 31.823 0.006 0.000 0.730 50 V HN 0.710 nan 8.190 nan 0.000 0.503 51 S N 1.127 116.856 115.700 0.049 0.000 2.469 51 S HA -0.148 4.322 4.470 0.000 0.000 0.238 51 S C 1.900 176.539 174.600 0.066 0.000 0.998 51 S CA 1.485 59.719 58.200 0.056 0.000 0.957 51 S CB -0.608 62.612 63.200 0.034 0.000 0.764 51 S HN 0.653 nan 8.310 nan 0.000 0.514 52 V N -0.864 119.086 119.914 0.060 0.000 2.871 52 V HA 0.044 4.164 4.120 0.000 0.000 0.256 52 V C 2.110 178.275 176.094 0.118 0.000 1.082 52 V CA 0.854 63.193 62.300 0.065 0.000 1.105 52 V CB -1.730 30.122 31.823 0.048 0.000 0.713 52 V HN 0.656 nan 8.190 nan 0.000 0.473 53 c N 0.798 119.492 118.600 0.157 0.000 2.573 53 c HA 0.199 4.769 4.570 0.000 0.000 0.273 53 c C 2.373 176.709 174.090 0.410 0.000 1.346 53 c CA 0.432 56.941 56.329 0.299 0.000 1.702 53 c CB -1.196 41.377 42.510 0.105 0.000 1.751 53 c HN 0.727 nan 8.230 nan 0.000 0.583 54 E N 1.505 121.836 120.200 0.220 0.000 2.049 54 E HA -0.229 4.121 4.350 0.000 0.000 0.198 54 E C 1.993 178.606 176.600 0.022 0.000 1.007 54 E CA 1.672 58.136 56.400 0.107 0.000 0.809 54 E CB -0.451 29.281 29.700 0.054 0.000 0.749 54 E HN 0.738 nan 8.360 nan 0.000 0.450 55 W N 0.414 121.611 121.300 -0.172 0.000 2.302 55 W HA -0.325 4.335 4.660 0.000 0.000 0.320 55 W C 1.694 178.081 176.519 -0.219 0.000 1.241 55 W CA 2.107 59.283 57.345 -0.281 0.000 1.264 55 W CB -0.778 28.441 29.460 -0.401 0.000 1.154 55 W HN 0.241 nan 8.180 nan 0.000 0.483 56 Y N 0.090 120.468 120.300 0.130 0.000 2.274 56 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 56 Y C 2.858 178.769 175.900 0.019 0.000 1.145 56 Y CA 1.959 60.124 58.100 0.110 0.000 1.203 56 Y CB -0.988 37.669 38.460 0.329 0.000 0.984 56 Y HN -0.068 nan 8.280 nan 0.000 0.533 57 R N 0.371 120.852 120.500 -0.033 0.000 2.075 57 R HA -0.138 4.202 4.340 0.000 0.000 0.232 57 R C 2.248 178.122 176.300 -0.710 0.000 1.126 57 R CA 1.021 56.772 56.100 -0.582 0.000 0.963 57 R CB 0.055 29.860 30.300 -0.826 0.000 0.858 57 R HN 0.132 nan 8.270 nan 0.000 0.435 58 R N 0.076 120.191 120.500 -0.642 0.000 2.066 58 R HA -0.061 4.279 4.340 0.000 0.000 0.232 58 R C 2.282 178.158 176.300 -0.706 0.000 1.131 58 R CA 1.037 56.631 56.100 -0.844 0.000 0.955 58 R CB -0.990 28.517 30.300 -1.323 0.000 0.851 58 R HN 0.151 nan 8.270 nan 0.000 0.432 59 V N 1.267 120.799 119.914 -0.637 0.000 2.261 59 V HA -0.278 3.842 4.120 0.000 0.000 0.246 59 V C 2.307 178.344 176.094 -0.095 0.000 1.047 59 V CA 2.117 64.236 62.300 -0.302 0.000 1.015 59 V CB -0.842 30.782 31.823 -0.331 0.000 0.642 59 V HN 0.371 nan 8.190 nan 0.000 0.446 60 Y N 0.660 120.940 120.300 -0.034 0.000 2.352 60 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 60 Y C 2.260 178.195 175.900 0.057 0.000 1.136 60 Y CA 1.262 59.420 58.100 0.097 0.000 1.227 60 Y CB -0.603 38.008 38.460 0.252 0.000 0.991 60 Y HN 0.038 nan 8.280 nan 0.000 0.545 61 K N 0.448 120.377 120.400 -0.784 0.000 2.057 61 K HA -0.106 4.214 4.320 0.000 0.000 0.206 61 K C 2.252 178.715 176.600 -0.228 0.000 1.050 61 K CA 1.395 57.330 56.287 -0.588 0.000 0.935 61 K CB -0.231 31.896 32.500 -0.621 0.000 0.715 61 K HN 0.396 nan 8.250 nan 0.000 0.439 62 S N 1.293 116.899 115.700 -0.157 0.000 2.368 62 S HA -0.039 4.431 4.470 0.000 0.000 0.224 62 S C 1.990 176.566 174.600 -0.040 0.000 1.029 62 S CA 0.982 59.153 58.200 -0.047 0.000 0.988 62 S CB -0.046 63.185 63.200 0.052 0.000 0.838 62 S HN 0.191 nan 8.310 nan 0.000 0.462 63 L N 0.327 121.545 121.223 -0.010 0.000 2.202 63 L HA 0.136 4.476 4.340 0.000 0.000 0.205 63 L C 0.598 177.448 176.870 -0.034 0.000 1.083 63 L CA -0.007 54.832 54.840 -0.002 0.000 0.790 63 L CB -0.366 41.722 42.059 0.049 0.000 0.942 63 L HN 0.238 nan 8.230 nan 0.000 0.452 64 c N 1.310 119.937 118.600 0.045 0.000 2.585 64 c HA 0.304 4.874 4.570 0.000 0.000 0.406 64 c C -1.789 172.178 174.090 -0.203 0.000 1.312 64 c CA -1.306 55.017 56.329 -0.010 0.000 1.924 64 c CB -0.127 42.557 42.510 0.290 0.000 2.578 64 c HN 0.070 nan 8.230 nan 0.000 0.580 65 P HA 0.157 nan 4.420 nan 0.000 0.268 65 P C 0.815 177.935 177.300 -0.299 0.000 1.205 65 P CA 0.121 62.896 63.100 -0.541 0.000 0.771 65 P CB 0.404 31.457 31.700 -1.078 0.000 0.858 66 I N 1.455 121.918 120.570 -0.179 0.000 2.194 66 I HA -0.329 3.841 4.170 0.000 0.000 0.246 66 I C 2.182 178.262 176.117 -0.062 0.000 1.093 66 I CA 2.213 63.464 61.300 -0.081 0.000 1.355 66 I CB -0.581 37.382 38.000 -0.061 0.000 1.046 66 I HN 0.418 nan 8.210 nan 0.000 0.413 67 S N -0.239 115.418 115.700 -0.072 0.000 2.423 67 S HA -0.173 4.297 4.470 0.000 0.000 0.231 67 S C 1.671 176.273 174.600 0.003 0.000 1.014 67 S CA 0.517 58.713 58.200 -0.007 0.000 0.965 67 S CB -0.591 62.629 63.200 0.034 0.000 0.785 67 S HN 0.457 nan 8.310 nan 0.000 0.495 68 W N 1.690 122.738 121.300 -0.420 0.000 2.408 68 W HA 0.197 4.857 4.660 0.000 0.000 0.311 68 W C 2.614 178.528 176.519 -1.008 0.000 1.190 68 W CA -0.368 56.455 57.345 -0.870 0.000 1.321 68 W CB -1.338 27.498 29.460 -1.040 0.000 1.143 68 W HN 0.145 nan 8.180 nan 0.000 0.501 69 V N 0.097 119.834 119.914 -0.295 0.000 2.332 69 V HA -0.318 3.802 4.120 0.000 0.000 0.248 69 V C 2.495 178.624 176.094 0.058 0.000 1.055 69 V CA 2.293 64.575 62.300 -0.030 0.000 1.038 69 V CB -1.403 30.575 31.823 0.259 0.000 0.651 69 V HN 0.248 nan 8.190 nan 0.000 0.450 70 S N -0.499 115.213 115.700 0.020 0.000 2.356 70 S HA -0.234 4.236 4.470 0.000 0.000 0.223 70 S C 2.098 176.726 174.600 0.047 0.000 1.032 70 S CA 2.433 60.663 58.200 0.050 0.000 1.005 70 S CB -0.426 62.790 63.200 0.027 0.000 0.867 70 S HN 0.683 nan 8.310 nan 0.000 0.449 71 T N 0.971 115.511 114.554 -0.023 0.000 2.746 71 T HA -0.085 4.265 4.350 0.000 0.000 0.267 71 T C 1.344 176.143 174.700 0.164 0.000 1.039 71 T CA 1.335 63.443 62.100 0.013 0.000 1.142 71 T CB -0.381 68.437 68.868 -0.084 0.000 0.866 71 T HN 0.529 nan 8.240 nan 0.000 0.444 72 W N 2.020 123.347 121.300 0.044 0.000 2.358 72 W HA -0.006 4.654 4.660 0.000 0.000 0.303 72 W C 1.999 178.532 176.519 0.022 0.000 1.208 72 W CA 0.225 57.607 57.345 0.062 0.000 1.274 72 W CB -1.178 28.134 29.460 -0.248 0.000 1.138 72 W HN 0.310 nan 8.180 nan 0.000 0.515 73 D N 0.122 120.678 120.400 0.260 0.000 2.097 73 D HA -0.164 4.476 4.640 0.000 0.000 0.195 73 D C 1.533 177.900 176.300 0.112 0.000 0.989 73 D CA 1.709 55.804 54.000 0.157 0.000 0.827 73 D CB -0.659 40.248 40.800 0.179 0.000 0.966 73 D HN 0.050 nan 8.370 nan 0.000 0.456 74 D N 0.272 120.747 120.400 0.124 0.000 2.123 74 D HA -0.116 4.524 4.640 0.000 0.000 0.196 74 D C 2.152 178.520 176.300 0.114 0.000 0.992 74 D CA 0.813 54.874 54.000 0.102 0.000 0.833 74 D CB -0.127 40.727 40.800 0.090 0.000 0.954 74 D HN 0.187 nan 8.370 nan 0.000 0.455 75 R N -0.019 120.583 120.500 0.171 0.000 2.115 75 R HA 0.122 4.462 4.340 0.000 0.000 0.226 75 R C 2.366 178.779 176.300 0.188 0.000 1.100 75 R CA 0.526 56.750 56.100 0.207 0.000 0.980 75 R CB 0.061 30.555 30.300 0.323 0.000 0.875 75 R HN 0.114 nan 8.270 nan 0.000 0.445 76 R N 0.239 120.805 120.500 0.110 0.000 2.092 76 R HA -0.046 4.294 4.340 0.000 0.000 0.231 76 R C 2.240 178.557 176.300 0.029 0.000 1.119 76 R CA 1.364 57.467 56.100 0.004 0.000 0.970 76 R CB -0.243 29.923 30.300 -0.223 0.000 0.864 76 R HN 0.186 nan 8.270 nan 0.000 0.440 77 A N 0.873 123.717 122.820 0.039 0.000 1.930 77 A HA -0.178 4.142 4.320 0.000 0.000 0.217 77 A C 1.919 179.531 177.584 0.046 0.000 1.175 77 A CA 1.232 53.292 52.037 0.039 0.000 0.627 77 A CB -0.269 18.757 19.000 0.044 0.000 0.815 77 A HN 0.367 nan 8.150 nan 0.000 0.443 78 E N -1.056 119.181 120.200 0.062 0.000 2.435 78 E HA 0.169 4.519 4.350 0.000 0.000 0.195 78 E C 1.095 177.730 176.600 0.059 0.000 1.029 78 E CA 0.590 57.025 56.400 0.058 0.000 0.865 78 E CB -0.193 29.547 29.700 0.065 0.000 0.833 78 E HN 0.702 nan 8.360 nan 0.000 0.510 79 G N 0.963 109.806 108.800 0.073 0.000 2.136 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 79 G C 0.722 175.673 174.900 0.086 0.000 0.989 79 G CA 0.783 45.926 45.100 0.072 0.000 0.682 79 G HN 0.422 nan 8.290 nan 0.000 0.522 80 T N -2.624 111.998 114.554 0.113 0.000 3.129 80 T HA 0.506 4.856 4.350 0.000 0.000 0.267 80 T C 0.525 175.310 174.700 0.141 0.000 1.018 80 T CA -0.248 61.911 62.100 0.100 0.000 0.903 80 T CB 0.182 69.096 68.868 0.076 0.000 1.067 80 T HN 0.713 nan 8.240 nan 0.000 0.549 81 F N 5.268 125.237 119.950 0.033 0.000 2.533 81 F HA 0.335 4.862 4.527 0.000 0.000 0.378 81 F C -0.894 174.922 175.800 0.025 0.000 1.070 81 F CA -2.569 55.453 58.000 0.037 0.000 1.172 81 F CB 1.203 40.214 39.000 0.018 0.000 1.085 81 F HN -0.036 nan 8.300 nan 0.000 0.552 82 P HA 0.057 nan 4.420 nan 0.000 0.229 82 P C 0.533 177.614 177.300 -0.365 0.000 1.160 82 P CA 0.440 63.340 63.100 -0.333 0.000 0.777 82 P CB 0.012 31.544 31.700 -0.280 0.000 0.814 83 G N 0.633 108.960 108.800 -0.789 0.000 2.539 83 G HA2 0.188 4.148 3.960 0.000 0.000 0.258 83 G HA3 0.188 4.148 3.960 0.000 0.000 0.258 83 G C -0.697 174.174 174.900 -0.049 0.000 1.202 83 G CA -0.481 44.406 45.100 -0.356 0.000 0.851 83 G HN 0.041 nan 8.290 nan 0.000 0.556 84 K N 0.941 121.332 120.400 -0.014 0.000 2.284 84 K HA 0.432 4.752 4.320 0.000 0.000 0.287 84 K C -0.153 176.447 176.600 -0.000 0.000 1.081 84 K CA -0.105 56.185 56.287 0.006 0.000 0.910 84 K CB 0.317 32.807 32.500 -0.016 0.000 1.088 84 K HN 0.348 nan 8.250 nan 0.000 0.478 85 I N 0.000 120.583 120.570 0.021 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 85 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494