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 3iz6_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVRVSVLNDA LKTMYNAEKR GKRQVLIRPS SKVIIKFLIV MQKHGYIGEF DATA SEQUENCE EFVDDHRSGK IVVELNGRLN KCGVISPRFD VGVKEIESWT ARLLPSRQFG DATA SEQUENCE YIVLTTSAGI MDHEEARRKN VGGKVLGFFY 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 0.673 120.580 119.914 -0.011 0.000 2.547 2 V HA 0.641 4.761 4.120 0.000 0.000 0.299 2 V C 1.252 177.339 176.094 -0.012 0.000 1.040 2 V CA -0.795 61.495 62.300 -0.016 0.000 0.913 2 V CB 1.158 32.960 31.823 -0.035 0.000 0.992 2 V HN 0.779 nan 8.190 nan 0.000 0.449 3 R N 1.608 122.104 120.500 -0.006 0.000 2.109 3 R HA -0.102 4.238 4.340 0.000 0.000 0.227 3 R C 2.161 178.458 176.300 -0.006 0.000 1.132 3 R CA 2.416 58.515 56.100 -0.002 0.000 0.907 3 R CB -0.550 29.753 30.300 0.005 0.000 0.825 3 R HN 1.163 nan 8.270 nan 0.000 0.432 4 V N -1.335 118.574 119.914 -0.008 0.000 0.593 4 V HA -0.422 3.698 4.120 0.000 0.000 0.092 4 V C 2.057 178.152 176.094 0.001 0.000 1.802 4 V CA 3.271 65.565 62.300 -0.010 0.000 3.390 4 V CB -2.051 29.747 31.823 -0.041 0.000 0.677 4 V HN 0.625 nan 8.190 nan 0.000 0.698 5 S N 0.785 116.483 115.700 -0.003 0.000 2.383 5 S HA -0.071 4.399 4.470 0.000 0.000 0.227 5 S C 1.746 176.354 174.600 0.013 0.000 1.026 5 S CA 1.875 60.080 58.200 0.008 0.000 0.981 5 S CB -0.323 62.880 63.200 0.006 0.000 0.818 5 S HN 1.171 nan 8.310 nan 0.000 0.472 6 V N 2.362 122.281 119.914 0.008 0.000 2.343 6 V HA -0.120 4.000 4.120 0.000 0.000 0.247 6 V C 2.491 178.589 176.094 0.006 0.000 1.051 6 V CA 1.906 64.210 62.300 0.008 0.000 1.036 6 V CB -0.913 30.913 31.823 0.004 0.000 0.654 6 V HN 0.542 nan 8.190 nan 0.000 0.451 7 L N 0.242 121.467 121.223 0.003 0.000 2.017 7 L HA -0.194 4.146 4.340 0.000 0.000 0.208 7 L C 2.530 179.392 176.870 -0.013 0.000 1.073 7 L CA 1.862 56.696 54.840 -0.011 0.000 0.745 7 L CB -0.448 41.603 42.059 -0.013 0.000 0.894 7 L HN 0.416 nan 8.230 nan 0.000 0.432 8 N N 0.062 118.771 118.700 0.015 0.000 2.084 8 N HA -0.249 4.491 4.740 0.000 0.000 0.190 8 N C 1.552 177.089 175.510 0.046 0.000 1.030 8 N CA 1.795 54.870 53.050 0.041 0.000 0.849 8 N CB -0.608 37.925 38.487 0.077 0.000 1.012 8 N HN 0.476 nan 8.380 nan 0.000 0.423 9 D N 1.092 121.514 120.400 0.038 0.000 2.144 9 D HA -0.069 4.571 4.640 0.000 0.000 0.199 9 D C 1.654 177.980 176.300 0.043 0.000 0.984 9 D CA 0.915 54.938 54.000 0.040 0.000 0.834 9 D CB 0.143 40.960 40.800 0.028 0.000 0.955 9 D HN 0.172 nan 8.370 nan 0.000 0.465 10 A N 0.750 123.587 122.820 0.028 0.000 1.933 10 A HA -0.150 4.170 4.320 0.000 0.000 0.218 10 A C 2.240 179.849 177.584 0.042 0.000 1.175 10 A CA 1.174 53.224 52.037 0.023 0.000 0.628 10 A CB -0.718 18.284 19.000 0.003 0.000 0.814 10 A HN 0.362 nan 8.150 nan 0.000 0.444 11 L N 0.681 121.937 121.223 0.055 0.000 2.005 11 L HA -0.167 4.173 4.340 0.000 0.000 0.207 11 L C 2.519 179.586 176.870 0.329 0.000 1.072 11 L CA 2.843 57.763 54.840 0.133 0.000 0.744 11 L CB -0.589 41.535 42.059 0.108 0.000 0.895 11 L HN 0.575 nan 8.230 nan 0.000 0.433 12 K N -2.252 118.295 120.400 0.245 0.000 2.097 12 K HA -0.150 4.170 4.320 0.000 0.000 0.205 12 K C 2.049 178.772 176.600 0.206 0.000 1.050 12 K CA 1.745 58.173 56.287 0.236 0.000 0.938 12 K CB -0.975 31.561 32.500 0.060 0.000 0.718 12 K HN 0.293 nan 8.250 nan 0.000 0.442 13 T N 0.592 115.221 114.554 0.124 0.000 2.788 13 T HA -0.127 4.223 4.350 0.000 0.000 0.268 13 T C 1.745 176.498 174.700 0.087 0.000 1.044 13 T CA 1.414 63.564 62.100 0.083 0.000 1.139 13 T CB -0.211 68.686 68.868 0.049 0.000 0.867 13 T HN 0.388 nan 8.240 nan 0.000 0.454 14 M N -0.816 118.834 119.600 0.084 0.000 2.117 14 M HA -0.114 4.366 4.480 0.000 0.000 0.262 14 M C 1.875 178.182 176.300 0.013 0.000 1.065 14 M CA 1.777 57.084 55.300 0.012 0.000 1.114 14 M CB -0.326 32.233 32.600 -0.068 0.000 1.361 14 M HN 0.402 nan 8.290 nan 0.000 0.408 15 Y N 0.902 121.219 120.300 0.029 0.000 2.128 15 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 15 Y C 2.043 177.957 175.900 0.024 0.000 1.154 15 Y CA 2.503 60.625 58.100 0.037 0.000 1.149 15 Y CB -0.954 37.533 38.460 0.046 0.000 0.976 15 Y HN 0.441 nan 8.280 nan 0.000 0.505 16 N N -0.367 118.446 118.700 0.189 0.000 2.166 16 N HA -0.189 4.551 4.740 0.000 0.000 0.186 16 N C 1.935 177.484 175.510 0.066 0.000 1.019 16 N CA 1.064 54.175 53.050 0.101 0.000 0.856 16 N CB -0.348 38.178 38.487 0.065 0.000 0.993 16 N HN 0.349 nan 8.380 nan 0.000 0.426 17 A N 0.978 123.830 122.820 0.053 0.000 2.019 17 A HA -0.149 4.171 4.320 0.000 0.000 0.219 17 A C 0.691 178.285 177.584 0.017 0.000 1.164 17 A CA 1.432 53.484 52.037 0.025 0.000 0.644 17 A CB -0.278 18.728 19.000 0.011 0.000 0.805 17 A HN 0.416 nan 8.150 nan 0.000 0.449 18 E N -1.710 118.501 120.200 0.017 0.000 3.181 18 E HA -0.158 4.192 4.350 0.000 0.000 0.293 18 E C -0.186 176.402 176.600 -0.020 0.000 0.936 18 E CA 0.815 57.219 56.400 0.008 0.000 0.975 18 E CB -1.654 28.059 29.700 0.021 0.000 1.496 18 E HN 0.452 nan 8.360 nan 0.000 0.429 19 K N 0.687 121.064 120.400 -0.039 0.000 2.355 19 K HA 0.140 4.460 4.320 0.000 0.000 0.270 19 K C 1.265 177.826 176.600 -0.065 0.000 1.003 19 K CA 0.080 56.341 56.287 -0.045 0.000 0.957 19 K CB 0.705 33.178 32.500 -0.045 0.000 0.939 19 K HN 0.082 nan 8.250 nan 0.000 0.482 20 R N 0.845 121.316 120.500 -0.048 0.000 2.073 20 R HA -0.087 4.253 4.340 0.000 0.000 0.234 20 R C 0.744 177.006 176.300 -0.064 0.000 1.134 20 R CA 1.866 57.935 56.100 -0.052 0.000 0.952 20 R CB -0.178 30.097 30.300 -0.042 0.000 0.850 20 R HN 0.820 nan 8.270 nan 0.000 0.433 21 G N -1.570 107.196 108.800 -0.057 0.000 2.600 21 G HA2 0.439 4.399 3.960 0.000 0.000 0.293 21 G HA3 0.439 4.399 3.960 0.000 0.000 0.293 21 G C -1.744 173.130 174.900 -0.044 0.000 1.408 21 G CA -0.514 44.553 45.100 -0.054 0.000 0.782 21 G HN 0.228 nan 8.290 nan 0.000 0.482 22 K N -1.201 119.179 120.400 -0.034 0.000 2.395 22 K HA 0.885 5.205 4.320 0.000 0.000 0.245 22 K C -0.685 175.914 176.600 -0.002 0.000 1.017 22 K CA -1.066 55.208 56.287 -0.021 0.000 0.852 22 K CB 2.811 35.295 32.500 -0.026 0.000 1.311 22 K HN 0.640 nan 8.250 nan 0.000 0.452 23 R N 0.416 120.918 120.500 0.004 0.000 2.774 23 R HA 0.290 4.630 4.340 0.000 0.000 0.272 23 R C -1.707 174.600 176.300 0.012 0.000 1.000 23 R CA -0.388 55.723 56.100 0.018 0.000 0.906 23 R CB 2.033 32.349 30.300 0.026 0.000 1.227 23 R HN 1.030 nan 8.270 nan 0.000 0.468 24 Q N 0.411 120.223 119.800 0.020 0.000 2.841 24 Q HA 0.328 4.668 4.340 0.000 0.000 0.309 24 Q C -1.572 174.443 176.000 0.025 0.000 0.868 24 Q CA -1.117 54.693 55.803 0.012 0.000 0.760 24 Q CB 1.249 29.990 28.738 0.006 0.000 1.454 24 Q HN 0.270 nan 8.270 nan 0.000 0.449 25 V N 1.086 121.013 119.914 0.022 0.000 2.834 25 V HA 0.508 4.628 4.120 0.000 0.000 0.301 25 V C 0.051 176.174 176.094 0.049 0.000 1.066 25 V CA -0.196 62.131 62.300 0.046 0.000 1.052 25 V CB 0.608 32.461 31.823 0.049 0.000 1.021 25 V HN 0.588 nan 8.190 nan 0.000 0.480 26 L N 3.330 124.590 121.223 0.062 0.000 2.491 26 L HA 0.651 4.991 4.340 0.000 0.000 0.254 26 L C -0.459 176.441 176.870 0.050 0.000 1.048 26 L CA -0.468 54.402 54.840 0.050 0.000 0.855 26 L CB 2.255 44.348 42.059 0.057 0.000 1.466 26 L HN 0.530 nan 8.230 nan 0.000 0.409 27 I N -0.727 119.865 120.570 0.036 0.000 3.522 27 I HA 0.398 4.568 4.170 0.000 0.000 0.292 27 I C 0.631 176.766 176.117 0.031 0.000 1.147 27 I CA -0.686 60.633 61.300 0.031 0.000 1.032 27 I CB 2.105 40.116 38.000 0.019 0.000 1.337 27 I HN 0.606 nan 8.210 nan 0.000 0.496 28 R N 1.400 121.916 120.500 0.026 0.000 2.078 28 R HA 0.013 4.353 4.340 0.000 0.000 0.224 28 R C -1.379 174.926 176.300 0.009 0.000 1.149 28 R CA 1.397 57.511 56.100 0.022 0.000 0.916 28 R CB -2.481 27.832 30.300 0.022 0.000 0.821 28 R HN 0.371 nan 8.270 nan 0.000 0.434 29 P HA -0.120 nan 4.420 nan 0.000 0.223 29 P C 0.545 177.842 177.300 -0.004 0.000 1.140 29 P CA 1.587 64.684 63.100 -0.004 0.000 0.783 29 P CB 0.079 31.774 31.700 -0.008 0.000 0.759 30 S N -2.966 112.733 115.700 -0.002 0.000 2.733 30 S HA 0.111 4.581 4.470 0.000 0.000 0.247 30 S C 1.695 176.279 174.600 -0.026 0.000 1.043 30 S CA -0.028 58.172 58.200 -0.001 0.000 1.066 30 S CB -0.354 62.849 63.200 0.005 0.000 1.045 30 S HN -0.003 nan 8.310 nan 0.000 0.586 31 S N 1.728 117.405 115.700 -0.038 0.000 2.371 31 S HA 0.012 4.482 4.470 0.000 0.000 0.224 31 S C 1.799 176.318 174.600 -0.135 0.000 1.029 31 S CA 1.226 59.365 58.200 -0.102 0.000 0.978 31 S CB -0.110 63.092 63.200 0.003 0.000 0.833 31 S HN 0.466 nan 8.310 nan 0.000 0.466 32 K N 0.388 120.757 120.400 -0.052 0.000 2.057 32 K HA -0.042 4.278 4.320 0.000 0.000 0.207 32 K C 2.057 178.631 176.600 -0.043 0.000 1.049 32 K CA 1.411 57.673 56.287 -0.042 0.000 0.931 32 K CB -0.592 31.897 32.500 -0.019 0.000 0.714 32 K HN 0.297 nan 8.250 nan 0.000 0.440 33 V N 1.736 121.652 119.914 0.003 0.000 2.358 33 V HA -0.217 3.903 4.120 0.000 0.000 0.246 33 V C 1.926 178.152 176.094 0.221 0.000 1.047 33 V CA 1.530 63.884 62.300 0.090 0.000 1.035 33 V CB -0.192 31.756 31.823 0.208 0.000 0.658 33 V HN 0.261 nan 8.190 nan 0.000 0.452 34 I N -0.319 120.299 120.570 0.079 0.000 2.226 34 I HA -0.250 3.920 4.170 0.000 0.000 0.245 34 I C 2.354 178.372 176.117 -0.164 0.000 1.100 34 I CA 2.197 63.472 61.300 -0.041 0.000 1.374 34 I CB -0.329 37.385 38.000 -0.477 0.000 1.057 34 I HN 0.334 nan 8.210 nan 0.000 0.413 35 I N 0.863 121.254 120.570 -0.298 0.000 2.226 35 I HA -0.292 3.878 4.170 0.000 0.000 0.245 35 I C 2.453 178.535 176.117 -0.058 0.000 1.100 35 I CA 1.502 62.719 61.300 -0.139 0.000 1.374 35 I CB -0.111 37.867 38.000 -0.035 0.000 1.057 35 I HN 0.126 nan 8.210 nan 0.000 0.413 36 K N 0.501 120.829 120.400 -0.120 0.000 2.097 36 K HA -0.169 4.151 4.320 0.000 0.000 0.206 36 K C 1.925 178.316 176.600 -0.349 0.000 1.049 36 K CA 1.573 57.706 56.287 -0.257 0.000 0.933 36 K CB -0.743 31.553 32.500 -0.340 0.000 0.717 36 K HN 0.326 nan 8.250 nan 0.000 0.442 37 F N 1.125 120.966 119.950 -0.182 0.000 2.134 37 F HA -0.175 4.352 4.527 0.000 0.000 0.299 37 F C 2.209 177.910 175.800 -0.166 0.000 1.097 37 F CA 0.850 58.733 58.000 -0.194 0.000 1.264 37 F CB -0.299 38.619 39.000 -0.137 0.000 1.001 37 F HN -0.091 nan 8.300 nan 0.000 0.479 38 L N -0.254 121.036 121.223 0.112 0.000 2.056 38 L HA -0.177 4.163 4.340 0.000 0.000 0.207 38 L C 2.356 179.237 176.870 0.018 0.000 1.078 38 L CA 1.676 56.579 54.840 0.106 0.000 0.749 38 L CB -1.304 40.889 42.059 0.223 0.000 0.901 38 L HN 0.204 nan 8.230 nan 0.000 0.433 39 I N -0.516 120.030 120.570 -0.039 0.000 2.226 39 I HA -0.226 3.944 4.170 0.000 0.000 0.245 39 I C 1.678 177.727 176.117 -0.113 0.000 1.100 39 I CA 0.889 62.146 61.300 -0.072 0.000 1.374 39 I CB -0.156 37.779 38.000 -0.108 0.000 1.057 39 I HN -0.021 nan 8.210 nan 0.000 0.413 40 V N 2.521 122.310 119.914 -0.207 0.000 3.252 40 V HA 0.057 4.177 4.120 0.000 0.000 0.350 40 V C 0.935 176.981 176.094 -0.081 0.000 1.329 40 V CA 0.142 62.323 62.300 -0.198 0.000 1.258 40 V CB -0.978 30.582 31.823 -0.438 0.000 1.208 40 V HN 0.656 nan 8.190 nan 0.000 0.462 41 M N -2.338 117.234 119.600 -0.046 0.000 2.461 41 M HA -0.358 4.122 4.480 0.000 0.000 0.203 41 M C 0.549 176.858 176.300 0.015 0.000 0.428 41 M CA 1.112 56.408 55.300 -0.007 0.000 0.509 41 M CB -2.096 30.508 32.600 0.006 0.000 1.851 41 M HN 0.342 nan 8.290 nan 0.000 0.834 42 Q N 1.208 121.001 119.800 -0.012 0.000 2.083 42 Q HA 0.216 4.556 4.340 0.000 0.000 0.198 42 Q C 0.149 176.211 176.000 0.103 0.000 0.969 42 Q CA 1.790 57.583 55.803 -0.017 0.000 0.838 42 Q CB 0.296 28.860 28.738 -0.290 0.000 0.900 42 Q HN 0.733 nan 8.270 nan 0.000 0.436 43 K N -1.800 118.648 120.400 0.081 0.000 2.395 43 K HA 0.333 4.653 4.320 0.000 0.000 0.247 43 K C 0.027 176.657 176.600 0.050 0.000 0.973 43 K CA -0.491 55.846 56.287 0.083 0.000 0.828 43 K CB 0.926 33.489 32.500 0.105 0.000 1.272 43 K HN -0.057 nan 8.250 nan 0.000 0.439 44 H N -0.312 118.805 119.070 0.079 0.000 2.293 44 H HA 0.134 4.690 4.556 0.000 0.000 0.300 44 H C 0.814 176.181 175.328 0.065 0.000 1.082 44 H CA 1.898 57.983 56.048 0.061 0.000 1.308 44 H CB 0.298 30.081 29.762 0.034 0.000 1.375 44 H HN 0.654 nan 8.280 nan 0.000 0.495 45 G N -2.023 106.907 108.800 0.217 0.000 2.559 45 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 45 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 45 G C -1.975 173.042 174.900 0.195 0.000 1.424 45 G CA -0.529 44.660 45.100 0.150 0.000 0.786 45 G HN 0.240 nan 8.290 nan 0.000 0.485 46 Y N -1.271 119.051 120.300 0.036 0.000 2.571 46 Y HA 0.860 5.410 4.550 0.000 0.000 0.341 46 Y C -1.143 174.769 175.900 0.019 0.000 1.076 46 Y CA -1.656 56.459 58.100 0.025 0.000 1.029 46 Y CB 1.704 40.181 38.460 0.028 0.000 1.308 46 Y HN 0.736 nan 8.280 nan 0.000 0.461 47 I N 1.251 121.830 120.570 0.014 0.000 2.934 47 I HA 0.853 5.023 4.170 0.000 0.000 0.306 47 I C -0.745 175.426 176.117 0.090 0.000 1.110 47 I CA -1.202 60.061 61.300 -0.063 0.000 1.019 47 I CB 2.560 40.522 38.000 -0.063 0.000 1.227 47 I HN 1.053 nan 8.210 nan 0.000 0.434 48 G N 5.215 114.054 108.800 0.066 0.000 2.866 48 G HA2 0.408 4.368 3.960 0.000 0.000 0.318 48 G HA3 0.408 4.368 3.960 0.000 0.000 0.318 48 G C -0.785 174.154 174.900 0.066 0.000 1.336 48 G CA -0.420 44.745 45.100 0.109 0.000 1.067 48 G HN 0.722 nan 8.290 nan 0.000 0.515 49 E N 1.440 121.690 120.200 0.082 0.000 2.345 49 E HA 0.466 4.817 4.350 0.000 0.000 0.259 49 E C -0.726 175.972 176.600 0.164 0.000 1.117 49 E CA -0.858 55.550 56.400 0.013 0.000 0.913 49 E CB 0.760 30.475 29.700 0.026 0.000 1.057 49 E HN 0.360 nan 8.360 nan 0.000 0.432 50 F N 0.523 120.504 119.950 0.053 0.000 2.194 50 F HA -0.190 4.337 4.527 0.000 0.000 0.197 50 F C -0.634 175.221 175.800 0.091 0.000 1.020 50 F CA 1.040 59.082 58.000 0.071 0.000 0.842 50 F CB -1.122 37.917 39.000 0.065 0.000 0.970 50 F HN 0.513 nan 8.300 nan 0.000 0.788 51 E N 3.284 123.601 120.200 0.194 0.000 3.568 51 E HA 0.557 4.907 4.350 0.000 0.000 0.213 51 E C -0.620 176.156 176.600 0.293 0.000 1.197 51 E CA -0.479 56.039 56.400 0.196 0.000 1.126 51 E CB 0.858 30.640 29.700 0.138 0.000 1.285 51 E HN 0.404 nan 8.360 nan 0.000 0.418 52 F N 1.001 120.997 119.950 0.077 0.000 3.633 52 F HA 0.137 4.664 4.527 0.000 0.000 0.470 52 F C -0.390 175.445 175.800 0.057 0.000 0.803 52 F CA -0.272 57.760 58.000 0.052 0.000 1.530 52 F CB -0.227 38.793 39.000 0.033 0.000 2.879 52 F HN 0.066 nan 8.300 nan 0.000 0.726 53 V N -1.081 118.749 119.914 -0.140 0.000 0.364 53 V HA -0.216 3.904 4.120 0.000 0.000 0.092 53 V C 0.621 176.690 176.094 -0.042 0.000 2.800 53 V CA 0.750 62.952 62.300 -0.164 0.000 3.844 53 V CB -1.212 30.587 31.823 -0.040 0.000 1.092 53 V HN 0.736 nan 8.190 nan 0.000 1.151 54 D N 1.518 121.947 120.400 0.048 0.000 2.352 54 D HA 0.069 4.709 4.640 0.000 0.000 0.238 54 D C 0.611 176.915 176.300 0.006 0.000 1.286 54 D CA 0.686 54.716 54.000 0.049 0.000 0.923 54 D CB 0.736 41.590 40.800 0.091 0.000 1.146 54 D HN 0.392 nan 8.370 nan 0.000 0.471 55 D N -1.755 118.643 120.400 -0.003 0.000 2.317 55 D HA 0.021 4.661 4.640 0.000 0.000 0.211 55 D C -0.111 176.018 176.300 -0.286 0.000 0.966 55 D CA 0.977 54.884 54.000 -0.154 0.000 0.876 55 D CB 0.192 40.853 40.800 -0.231 0.000 0.927 55 D HN 0.391 nan 8.370 nan 0.000 0.519 56 H N -2.034 117.037 119.070 0.001 0.000 3.048 56 H HA 0.633 5.189 4.556 0.000 0.000 0.296 56 H C -0.119 175.234 175.328 0.042 0.000 1.508 56 H CA -0.927 55.127 56.048 0.011 0.000 1.250 56 H CB 1.293 31.053 29.762 -0.004 0.000 1.896 56 H HN -0.327 nan 8.280 nan 0.000 0.604 57 R N -0.304 120.316 120.500 0.201 0.000 2.885 57 R HA 0.712 5.052 4.340 0.000 0.000 0.260 57 R C -1.022 175.365 176.300 0.144 0.000 1.107 57 R CA -0.911 55.292 56.100 0.171 0.000 0.978 57 R CB 2.081 32.465 30.300 0.140 0.000 1.227 57 R HN 0.755 nan 8.270 nan 0.000 0.473 58 S N -1.361 114.432 115.700 0.155 0.000 2.794 58 S HA 0.816 5.286 4.470 0.000 0.000 0.299 58 S C -0.744 173.930 174.600 0.123 0.000 1.179 58 S CA -0.784 57.487 58.200 0.118 0.000 0.838 58 S CB 2.192 65.459 63.200 0.112 0.000 1.206 58 S HN 0.768 nan 8.310 nan 0.000 0.523 59 G N 0.368 109.229 108.800 0.102 0.000 2.704 59 G HA2 0.501 4.461 3.960 0.000 0.000 0.280 59 G HA3 0.501 4.461 3.960 0.000 0.000 0.280 59 G C -1.495 173.465 174.900 0.100 0.000 1.499 59 G CA -0.734 44.437 45.100 0.118 0.000 1.146 59 G HN 0.711 nan 8.290 nan 0.000 0.558 60 K N 3.141 123.600 120.400 0.098 0.000 2.284 60 K HA 0.443 4.763 4.320 0.000 0.000 0.287 60 K C 0.395 177.050 176.600 0.091 0.000 1.081 60 K CA -0.548 55.782 56.287 0.071 0.000 0.910 60 K CB 0.302 32.830 32.500 0.046 0.000 1.088 60 K HN 0.577 nan 8.250 nan 0.000 0.478 61 I N 1.737 122.351 120.570 0.073 0.000 2.354 61 I HA 0.379 4.549 4.170 0.000 0.000 0.292 61 I C -0.646 175.498 176.117 0.045 0.000 0.989 61 I CA -1.111 60.243 61.300 0.090 0.000 1.188 61 I CB 1.720 39.746 38.000 0.042 0.000 1.342 61 I HN 0.079 nan 8.210 nan 0.000 0.457 62 V N 6.841 126.799 119.914 0.072 0.000 2.481 62 V HA 0.304 4.425 4.120 0.000 0.000 0.286 62 V C 0.338 176.474 176.094 0.071 0.000 1.042 62 V CA -0.645 61.687 62.300 0.052 0.000 0.928 62 V CB 1.680 33.540 31.823 0.061 0.000 0.986 62 V HN 0.667 nan 8.190 nan 0.000 0.462 63 V N 4.173 124.087 119.914 -0.002 0.000 2.785 63 V HA 0.458 4.578 4.120 0.000 0.000 0.300 63 V C 0.052 176.224 176.094 0.131 0.000 1.062 63 V CA -0.105 62.137 62.300 -0.097 0.000 1.029 63 V CB 1.678 33.232 31.823 -0.448 0.000 1.024 63 V HN 1.009 nan 8.190 nan 0.000 0.477 64 E N 4.433 124.697 120.200 0.107 0.000 2.212 64 E HA 0.574 4.924 4.350 0.000 0.000 0.268 64 E C -0.864 175.841 176.600 0.175 0.000 0.902 64 E CA -0.151 56.274 56.400 0.042 0.000 0.779 64 E CB 1.751 31.270 29.700 -0.302 0.000 1.172 64 E HN 0.702 nan 8.360 nan 0.000 0.409 65 L N 1.563 122.897 121.223 0.185 0.000 2.326 65 L HA -0.028 4.312 4.340 0.000 0.000 0.163 65 L C -0.778 176.186 176.870 0.157 0.000 2.008 65 L CA 0.064 55.013 54.840 0.181 0.000 1.375 65 L CB -1.961 40.245 42.059 0.246 0.000 1.993 65 L HN 0.596 nan 8.230 nan 0.000 0.513 66 N N 1.560 120.337 118.700 0.127 0.000 2.724 66 N HA 0.371 5.111 4.740 0.000 0.000 0.288 66 N C 0.450 176.007 175.510 0.078 0.000 1.645 66 N CA 2.625 55.727 53.050 0.086 0.000 1.260 66 N CB -0.893 37.641 38.487 0.079 0.000 0.937 66 N HN 1.723 nan 8.380 nan 0.000 0.486 67 G N 1.142 109.980 108.800 0.062 0.000 1.672 67 G HA2 -0.145 3.815 3.960 0.000 0.000 0.110 67 G HA3 -0.145 3.815 3.960 0.000 0.000 0.110 67 G C 0.374 175.303 174.900 0.049 0.000 1.946 67 G CA 0.153 45.285 45.100 0.052 0.000 1.302 67 G HN 0.571 nan 8.290 nan 0.000 0.416 68 R N -0.413 120.121 120.500 0.057 0.000 1.776 68 R HA 0.655 4.995 4.340 0.000 0.000 0.146 68 R C 0.798 177.130 176.300 0.053 0.000 2.057 68 R CA -0.091 56.038 56.100 0.048 0.000 1.641 68 R CB -0.400 29.927 30.300 0.046 0.000 1.256 68 R HN 0.310 nan 8.270 nan 0.000 0.478 69 L N 0.838 122.097 121.223 0.060 0.000 2.416 69 L HA 0.333 4.673 4.340 0.000 0.000 0.263 69 L C -0.550 176.386 176.870 0.109 0.000 1.065 69 L CA -0.837 54.043 54.840 0.066 0.000 0.798 69 L CB 1.007 43.094 42.059 0.045 0.000 1.267 69 L HN 0.229 nan 8.230 nan 0.000 0.467 70 N N -0.435 118.347 118.700 0.137 0.000 2.456 70 N HA 0.176 4.917 4.740 0.000 0.000 0.296 70 N C 0.244 175.870 175.510 0.194 0.000 1.102 70 N CA -0.544 52.663 53.050 0.261 0.000 0.924 70 N CB 1.784 40.465 38.487 0.323 0.000 1.186 70 N HN 0.331 nan 8.380 nan 0.000 0.492 71 K N 0.787 121.377 120.400 0.315 0.000 2.025 71 K HA 0.021 4.341 4.320 0.000 0.000 0.207 71 K C 0.182 176.859 176.600 0.128 0.000 1.049 71 K CA 0.966 57.408 56.287 0.257 0.000 0.933 71 K CB -0.283 32.432 32.500 0.359 0.000 0.714 71 K HN 0.579 nan 8.250 nan 0.000 0.438 72 C N 1.686 120.850 119.300 -0.227 0.000 2.311 72 C HA 0.447 4.907 4.460 0.000 0.000 0.357 72 C C 1.746 176.391 174.990 -0.576 0.000 1.086 72 C CA -0.429 58.279 59.018 -0.516 0.000 1.486 72 C CB -1.099 26.084 27.740 -0.929 0.000 1.974 72 C HN 0.606 nan 8.230 nan 0.000 0.508 73 G N 4.081 112.649 108.800 -0.387 0.000 2.402 73 G HA2 0.144 4.104 3.960 0.000 0.000 0.216 73 G HA3 0.144 4.104 3.960 0.000 0.000 0.216 73 G C 0.405 175.073 174.900 -0.386 0.000 1.162 73 G CA 1.225 46.123 45.100 -0.336 0.000 0.777 73 G HN 0.665 nan 8.290 nan 0.000 0.539 74 V N 0.041 119.679 119.914 -0.459 0.000 2.891 74 V HA 0.536 4.656 4.120 0.000 0.000 0.304 74 V C -1.283 174.617 176.094 -0.323 0.000 1.171 74 V CA -0.694 61.403 62.300 -0.337 0.000 0.943 74 V CB 2.367 34.002 31.823 -0.315 0.000 1.037 74 V HN 0.242 nan 8.190 nan 0.000 0.427 75 I N 2.913 123.384 120.570 -0.164 0.000 2.569 75 I HA 0.803 4.973 4.170 0.000 0.000 0.290 75 I C -0.835 175.317 176.117 0.058 0.000 1.088 75 I CA 0.156 61.438 61.300 -0.030 0.000 1.047 75 I CB 2.106 40.179 38.000 0.120 0.000 1.237 75 I HN 0.725 nan 8.210 nan 0.000 0.421 76 S N 7.702 123.472 115.700 0.116 0.000 2.546 76 S HA 0.717 5.187 4.470 0.000 0.000 0.274 76 S C -2.870 171.798 174.600 0.113 0.000 1.121 76 S CA -1.179 57.095 58.200 0.123 0.000 0.887 76 S CB 2.124 65.419 63.200 0.158 0.000 1.094 76 S HN 0.408 nan 8.310 nan 0.000 0.474 77 P HA 0.482 nan 4.420 nan 0.000 0.276 77 P C -0.917 176.418 177.300 0.059 0.000 1.261 77 P CA -0.473 62.642 63.100 0.025 0.000 0.800 77 P CB 0.376 32.087 31.700 0.019 0.000 1.066 78 R N 1.407 121.912 120.500 0.008 0.000 2.701 78 R HA 0.348 4.688 4.340 0.000 0.000 0.281 78 R C -1.425 175.021 176.300 0.243 0.000 1.367 78 R CA -1.069 55.132 56.100 0.168 0.000 1.510 78 R CB -1.679 28.677 30.300 0.094 0.000 1.306 78 R HN 0.414 nan 8.270 nan 0.000 0.682 79 F N 1.664 121.625 119.950 0.018 0.000 2.158 79 F HA -0.208 4.319 4.527 0.000 0.000 0.514 79 F C -0.889 174.896 175.800 -0.024 0.000 1.280 79 F CA 0.296 58.297 58.000 0.002 0.000 1.650 79 F CB -0.515 38.495 39.000 0.016 0.000 2.635 79 F HN 0.535 nan 8.300 nan 0.000 0.725 80 D N 4.493 124.418 120.400 -0.792 0.000 2.539 80 D HA 0.676 5.316 4.640 0.000 0.000 0.280 80 D C 0.058 175.825 176.300 -0.888 0.000 1.208 80 D CA -0.415 53.202 54.000 -0.639 0.000 1.088 80 D CB 1.449 42.081 40.800 -0.280 0.000 1.149 80 D HN 0.388 nan 8.370 nan 0.000 0.596 81 V N -1.823 117.839 119.914 -0.420 0.000 3.406 81 V HA 0.488 4.608 4.120 0.000 0.000 0.305 81 V C 1.420 177.454 176.094 -0.100 0.000 1.136 81 V CA 0.352 62.509 62.300 -0.238 0.000 1.011 81 V CB 0.670 32.401 31.823 -0.154 0.000 1.221 81 V HN 1.037 nan 8.190 nan 0.000 0.454 82 G N -0.010 108.780 108.800 -0.017 0.000 2.148 82 G HA2 -0.173 3.787 3.960 0.000 0.000 0.254 82 G HA3 -0.173 3.787 3.960 0.000 0.000 0.254 82 G C -0.290 174.650 174.900 0.065 0.000 0.981 82 G CA 0.475 45.589 45.100 0.024 0.000 0.670 82 G HN 0.835 nan 8.290 nan 0.000 0.528 83 V N -0.455 119.531 119.914 0.120 0.000 3.078 83 V HA 0.865 4.985 4.120 0.000 0.000 0.311 83 V C -1.328 174.911 176.094 0.243 0.000 1.138 83 V CA -1.044 61.392 62.300 0.226 0.000 1.007 83 V CB 2.248 34.260 31.823 0.315 0.000 1.045 83 V HN 0.145 nan 8.190 nan 0.000 0.432 84 K N 3.273 123.834 120.400 0.269 0.000 2.581 84 K HA 0.614 4.934 4.320 0.000 0.000 0.249 84 K C -1.454 175.110 176.600 -0.060 0.000 0.966 84 K CA -0.469 55.887 56.287 0.114 0.000 0.811 84 K CB 1.968 34.476 32.500 0.014 0.000 1.223 84 K HN 0.807 nan 8.250 nan 0.000 0.438 85 E N 3.466 123.179 120.200 -0.812 0.000 2.311 85 E HA 0.534 4.885 4.350 0.000 0.000 0.281 85 E C -1.767 174.152 176.600 -1.136 0.000 0.905 85 E CA -0.598 55.243 56.400 -0.931 0.000 0.778 85 E CB 1.287 30.438 29.700 -0.915 0.000 1.240 85 E HN 0.581 nan 8.360 nan 0.000 0.410 86 I N 2.396 122.684 120.570 -0.470 0.000 2.769 86 I HA 0.554 4.724 4.170 0.000 0.000 0.298 86 I C -1.138 174.911 176.117 -0.113 0.000 1.128 86 I CA -0.433 60.742 61.300 -0.208 0.000 1.031 86 I CB 1.695 39.653 38.000 -0.070 0.000 1.235 86 I HN 0.673 nan 8.210 nan 0.000 0.423 87 E N 3.449 123.642 120.200 -0.013 0.000 2.378 87 E HA 0.518 4.868 4.350 0.000 0.000 0.265 87 E C -1.163 175.473 176.600 0.060 0.000 0.932 87 E CA -0.858 55.555 56.400 0.021 0.000 0.795 87 E CB 2.106 31.841 29.700 0.059 0.000 1.296 87 E HN 0.644 nan 8.360 nan 0.000 0.438 88 S N -0.147 115.596 115.700 0.072 0.000 2.747 88 S HA 0.214 4.684 4.470 0.000 0.000 0.300 88 S C 1.010 175.719 174.600 0.182 0.000 1.121 88 S CA -0.897 57.371 58.200 0.114 0.000 0.995 88 S CB 0.440 63.691 63.200 0.086 0.000 1.113 88 S HN 0.906 nan 8.310 nan 0.000 0.547 89 W N 1.023 122.332 121.300 0.016 0.000 2.342 89 W HA -0.129 4.531 4.660 0.000 0.000 0.297 89 W C 1.268 177.795 176.519 0.015 0.000 1.213 89 W CA 2.311 59.665 57.345 0.016 0.000 1.251 89 W CB -1.992 27.472 29.460 0.007 0.000 1.136 89 W HN 0.813 nan 8.180 nan 0.000 0.526 90 T N -1.999 112.526 114.554 -0.048 0.000 3.034 90 T HA 0.400 4.750 4.350 0.000 0.000 0.248 90 T C 2.132 176.758 174.700 -0.124 0.000 1.040 90 T CA 0.923 62.831 62.100 -0.320 0.000 1.107 90 T CB -0.530 68.024 68.868 -0.523 0.000 0.932 90 T HN 0.088 nan 8.240 nan 0.000 0.474 91 A N 1.924 124.721 122.820 -0.038 0.000 2.015 91 A HA 0.103 4.423 4.320 0.000 0.000 0.219 91 A C 1.386 178.972 177.584 0.003 0.000 1.163 91 A CA 0.161 52.187 52.037 -0.019 0.000 0.646 91 A CB -0.662 18.335 19.000 -0.004 0.000 0.806 91 A HN 0.291 nan 8.150 nan 0.000 0.448 92 R N 0.579 121.101 120.500 0.037 0.000 4.591 92 R HA -0.119 4.221 4.340 0.000 0.000 0.174 92 R C -0.281 176.055 176.300 0.060 0.000 0.321 92 R CA 0.465 56.614 56.100 0.082 0.000 0.916 92 R CB -1.661 28.703 30.300 0.106 0.000 0.952 92 R HN 0.654 nan 8.270 nan 0.000 0.264 93 L N 0.479 121.735 121.223 0.057 0.000 2.379 93 L HA 0.683 5.023 4.340 0.000 0.000 0.269 93 L C 0.419 177.314 176.870 0.041 0.000 1.084 93 L CA -0.571 54.286 54.840 0.029 0.000 0.802 93 L CB 0.963 43.029 42.059 0.011 0.000 1.175 93 L HN 0.195 nan 8.230 nan 0.000 0.448 94 L N 0.131 121.343 121.223 -0.018 0.000 3.042 94 L HA 0.575 4.915 4.340 0.000 0.000 0.282 94 L C -2.364 174.394 176.870 -0.185 0.000 1.032 94 L CA -0.798 53.992 54.840 -0.083 0.000 1.001 94 L CB 1.934 44.006 42.059 0.022 0.000 1.587 94 L HN 0.749 nan 8.230 nan 0.000 0.368 95 P HA 0.422 nan 4.420 nan 0.000 0.351 95 P C 0.359 177.505 177.300 -0.256 0.000 1.234 95 P CA 0.612 63.532 63.100 -0.299 0.000 0.783 95 P CB 1.185 32.607 31.700 -0.465 0.000 1.618 96 S N -0.079 115.355 115.700 -0.444 0.000 3.949 96 S HA -0.348 4.122 4.470 0.000 0.000 0.534 96 S C 0.498 175.101 174.600 0.005 0.000 1.062 96 S CA 2.789 60.750 58.200 -0.399 0.000 3.458 96 S CB -1.064 61.864 63.200 -0.454 0.000 2.216 96 S HN 0.739 nan 8.310 nan 0.000 0.468 97 R N 0.214 120.764 120.500 0.083 0.000 3.137 97 R HA -0.077 4.263 4.340 0.000 0.000 0.302 97 R C 0.652 177.073 176.300 0.202 0.000 1.090 97 R CA 1.465 57.674 56.100 0.183 0.000 0.752 97 R CB -2.425 28.006 30.300 0.219 0.000 1.534 97 R HN 1.101 nan 8.270 nan 0.000 0.427 98 Q N -1.742 118.140 119.800 0.137 0.000 2.342 98 Q HA -0.267 4.073 4.340 0.000 0.000 0.196 98 Q C 0.009 176.032 176.000 0.039 0.000 0.629 98 Q CA 1.711 57.573 55.803 0.099 0.000 1.365 98 Q CB -1.401 27.334 28.738 -0.005 0.000 1.406 98 Q HN 0.351 nan 8.270 nan 0.000 0.840 99 F N -0.047 119.902 119.950 -0.003 0.000 2.146 99 F HA 0.107 4.634 4.527 0.000 0.000 0.298 99 F C 1.995 177.818 175.800 0.037 0.000 1.096 99 F CA 1.634 59.649 58.000 0.025 0.000 1.275 99 F CB -0.304 38.712 39.000 0.026 0.000 1.008 99 F HN 0.270 nan 8.300 nan 0.000 0.480 100 G N -1.982 106.874 108.800 0.093 0.000 2.583 100 G HA2 0.450 4.410 3.960 0.000 0.000 0.280 100 G HA3 0.450 4.410 3.960 0.000 0.000 0.280 100 G C -1.634 173.326 174.900 0.099 0.000 1.376 100 G CA -0.218 44.897 45.100 0.025 0.000 1.043 100 G HN 0.216 nan 8.290 nan 0.000 0.538 101 Y N -2.273 118.032 120.300 0.009 0.000 2.588 101 Y HA 0.762 5.312 4.550 0.000 0.000 0.343 101 Y C -1.187 174.598 175.900 -0.193 0.000 1.065 101 Y CA -1.786 56.236 58.100 -0.130 0.000 1.038 101 Y CB 1.832 40.306 38.460 0.024 0.000 1.297 101 Y HN 0.544 nan 8.280 nan 0.000 0.467 102 I N 4.195 124.633 120.570 -0.220 0.000 2.410 102 I HA 0.528 4.698 4.170 0.000 0.000 0.286 102 I C -1.027 175.123 176.117 0.056 0.000 1.009 102 I CA -1.260 59.949 61.300 -0.151 0.000 1.111 102 I CB 1.347 39.272 38.000 -0.124 0.000 1.262 102 I HN 0.723 nan 8.210 nan 0.000 0.443 103 V N 6.306 126.243 119.914 0.038 0.000 2.508 103 V HA 0.393 4.513 4.120 0.000 0.000 0.281 103 V C -0.301 175.793 176.094 0.001 0.000 1.041 103 V CA -0.373 61.957 62.300 0.049 0.000 1.016 103 V CB 0.954 32.766 31.823 -0.018 0.000 0.984 103 V HN 0.657 nan 8.190 nan 0.000 0.478 104 L N 3.939 125.181 121.223 0.032 0.000 2.439 104 L HA 0.588 4.928 4.340 0.000 0.000 0.270 104 L C -0.043 176.849 176.870 0.036 0.000 0.972 104 L CA -0.049 54.820 54.840 0.049 0.000 0.836 104 L CB 2.311 44.429 42.059 0.099 0.000 1.255 104 L HN 0.837 nan 8.230 nan 0.000 0.404 105 T N 3.114 117.686 114.554 0.029 0.000 2.733 105 T HA 0.461 4.811 4.350 0.000 0.000 0.294 105 T C 0.193 174.918 174.700 0.041 0.000 0.956 105 T CA -0.021 62.092 62.100 0.020 0.000 0.987 105 T CB 0.436 69.305 68.868 0.001 0.000 0.920 105 T HN 0.760 nan 8.240 nan 0.000 0.470 106 T N 3.138 117.712 114.554 0.033 0.000 2.946 106 T HA 0.251 4.601 4.350 0.000 0.000 0.295 106 T C 1.856 176.578 174.700 0.036 0.000 1.143 106 T CA -0.396 61.729 62.100 0.042 0.000 0.944 106 T CB 0.251 69.137 68.868 0.029 0.000 1.800 106 T HN 0.667 nan 8.240 nan 0.000 0.590 107 S N 1.422 117.138 115.700 0.027 0.000 2.354 107 S HA -0.125 4.345 4.470 0.000 0.000 0.219 107 S C 2.412 177.016 174.600 0.005 0.000 1.035 107 S CA 1.104 59.312 58.200 0.014 0.000 1.037 107 S CB -1.066 62.136 63.200 0.004 0.000 0.956 107 S HN 0.732 nan 8.310 nan 0.000 0.428 108 A N 1.690 124.508 122.820 -0.004 0.000 1.986 108 A HA 0.385 4.705 4.320 0.000 0.000 0.220 108 A C 1.270 178.850 177.584 -0.006 0.000 1.171 108 A CA 1.528 53.558 52.037 -0.010 0.000 0.640 108 A CB -0.925 18.063 19.000 -0.020 0.000 0.811 108 A HN 0.987 nan 8.150 nan 0.000 0.451 109 G N -2.399 106.399 108.800 -0.003 0.000 2.324 109 G HA2 0.354 4.314 3.960 0.000 0.000 0.293 109 G HA3 0.354 4.314 3.960 0.000 0.000 0.293 109 G C -0.947 173.951 174.900 -0.003 0.000 1.297 109 G CA -0.335 44.763 45.100 -0.004 0.000 0.853 109 G HN 0.574 nan 8.290 nan 0.000 0.535 110 I N 1.888 122.453 120.570 -0.008 0.000 2.363 110 I HA 0.556 4.726 4.170 0.000 0.000 0.292 110 I C 0.731 176.833 176.117 -0.026 0.000 1.075 110 I CA -0.443 60.848 61.300 -0.015 0.000 1.333 110 I CB -0.081 37.906 38.000 -0.022 0.000 1.415 110 I HN 0.651 nan 8.210 nan 0.000 0.502 111 M N 5.573 125.163 119.600 -0.017 0.000 2.745 111 M HA 0.606 5.086 4.480 0.000 0.000 0.290 111 M C -1.251 175.043 176.300 -0.011 0.000 1.262 111 M CA -1.010 54.273 55.300 -0.027 0.000 0.795 111 M CB 1.355 33.947 32.600 -0.014 0.000 1.758 111 M HN 0.330 nan 8.290 nan 0.000 0.461 112 D N -0.566 119.826 120.400 -0.014 0.000 2.387 112 D HA 0.148 4.788 4.640 0.000 0.000 0.251 112 D C 0.888 177.297 176.300 0.181 0.000 1.141 112 D CA 0.030 54.069 54.000 0.065 0.000 0.987 112 D CB 0.127 40.928 40.800 0.001 0.000 1.116 112 D HN 0.920 nan 8.370 nan 0.000 0.491 113 H N -1.102 118.020 119.070 0.087 0.000 2.387 113 H HA -0.142 4.414 4.556 0.000 0.000 0.299 113 H C 1.427 176.801 175.328 0.077 0.000 1.090 113 H CA 1.403 57.506 56.048 0.092 0.000 1.332 113 H CB -0.099 29.732 29.762 0.114 0.000 1.386 113 H HN 0.558 nan 8.280 nan 0.000 0.516 114 E N 1.509 121.648 120.200 -0.100 0.000 2.051 114 E HA -0.190 4.161 4.350 0.000 0.000 0.192 114 E C 2.015 178.583 176.600 -0.055 0.000 0.991 114 E CA 1.420 57.699 56.400 -0.202 0.000 0.799 114 E CB -0.267 29.344 29.700 -0.149 0.000 0.748 114 E HN 0.508 nan 8.360 nan 0.000 0.449 115 E N 0.640 120.833 120.200 -0.011 0.000 2.051 115 E HA -0.173 4.177 4.350 0.000 0.000 0.192 115 E C 2.181 178.777 176.600 -0.007 0.000 0.991 115 E CA 1.386 57.777 56.400 -0.014 0.000 0.799 115 E CB -0.382 29.308 29.700 -0.017 0.000 0.748 115 E HN 0.449 nan 8.360 nan 0.000 0.449 116 A N 1.550 124.384 122.820 0.024 0.000 1.933 116 A HA -0.211 4.109 4.320 0.000 0.000 0.218 116 A C 2.188 179.796 177.584 0.039 0.000 1.175 116 A CA 1.646 53.702 52.037 0.032 0.000 0.628 116 A CB -0.529 18.517 19.000 0.076 0.000 0.814 116 A HN 0.124 nan 8.150 nan 0.000 0.444 117 R N -0.345 120.200 120.500 0.076 0.000 2.091 117 R HA -0.146 4.194 4.340 0.000 0.000 0.238 117 R C 2.378 178.744 176.300 0.110 0.000 1.136 117 R CA 1.650 57.854 56.100 0.172 0.000 0.959 117 R CB -0.257 30.114 30.300 0.120 0.000 0.856 117 R HN 0.547 nan 8.270 nan 0.000 0.437 118 R N 0.119 120.628 120.500 0.015 0.000 2.066 118 R HA -0.055 4.285 4.340 0.000 0.000 0.232 118 R C 2.282 178.492 176.300 -0.151 0.000 1.131 118 R CA 1.021 57.097 56.100 -0.040 0.000 0.955 118 R CB -0.186 30.093 30.300 -0.034 0.000 0.851 118 R HN 0.053 nan 8.270 nan 0.000 0.432 119 K N 0.389 120.714 120.400 -0.125 0.000 2.280 119 K HA -0.088 4.233 4.320 0.000 0.000 0.202 119 K C 0.352 176.821 176.600 -0.218 0.000 1.047 119 K CA 0.494 56.706 56.287 -0.126 0.000 0.942 119 K CB -0.272 32.185 32.500 -0.071 0.000 0.739 119 K HN 0.170 nan 8.250 nan 0.000 0.457 120 N N -0.360 118.124 118.700 -0.359 0.000 2.816 120 N HA -0.138 4.602 4.740 0.000 0.000 0.247 120 N C -1.539 173.759 175.510 -0.354 0.000 1.100 120 N CA 0.597 53.248 53.050 -0.665 0.000 0.687 120 N CB -1.271 36.787 38.487 -0.715 0.000 1.003 120 N HN -0.094 nan 8.380 nan 0.000 0.554 121 V N -0.973 118.845 119.914 -0.160 0.000 2.735 121 V HA 0.900 5.020 4.120 0.000 0.000 0.310 121 V C 1.228 177.352 176.094 0.051 0.000 1.061 121 V CA -0.380 61.882 62.300 -0.063 0.000 0.913 121 V CB 2.115 33.908 31.823 -0.051 0.000 1.005 121 V HN 0.217 nan 8.190 nan 0.000 0.428 122 G N 0.794 109.645 108.800 0.085 0.000 2.532 122 G HA2 0.859 4.819 3.960 0.000 0.000 0.291 122 G HA3 0.859 4.819 3.960 0.000 0.000 0.291 122 G C 0.009 174.961 174.900 0.085 0.000 1.349 122 G CA -0.082 45.086 45.100 0.112 0.000 1.038 122 G HN 1.405 nan 8.290 nan 0.000 0.518 123 G N -1.418 107.440 108.800 0.097 0.000 2.364 123 G HA2 0.500 4.460 3.960 0.000 0.000 0.286 123 G HA3 0.500 4.460 3.960 0.000 0.000 0.286 123 G C -1.604 173.380 174.900 0.141 0.000 1.241 123 G CA -0.740 44.420 45.100 0.100 0.000 0.887 123 G HN 0.767 nan 8.290 nan 0.000 0.484 124 K N 0.101 120.614 120.400 0.188 0.000 2.323 124 K HA 0.661 4.981 4.320 0.000 0.000 0.259 124 K C -0.207 176.573 176.600 0.301 0.000 0.947 124 K CA -0.779 55.732 56.287 0.374 0.000 0.819 124 K CB 2.770 35.514 32.500 0.406 0.000 1.109 124 K HN 0.777 nan 8.250 nan 0.000 0.429 125 V N 5.191 125.359 119.914 0.424 0.000 2.655 125 V HA 0.008 4.129 4.120 0.000 0.000 0.300 125 V C 0.749 176.840 176.094 -0.005 0.000 1.044 125 V CA 0.100 62.502 62.300 0.170 0.000 1.095 125 V CB 0.034 31.913 31.823 0.093 0.000 0.952 125 V HN 0.900 nan 8.190 nan 0.000 0.485 126 L N 5.629 126.770 121.223 -0.137 0.000 2.221 126 L HA 0.547 4.887 4.340 0.000 0.000 0.202 126 L C 1.185 177.910 176.870 -0.242 0.000 1.074 126 L CA 0.931 55.656 54.840 -0.192 0.000 0.795 126 L CB -0.247 41.748 42.059 -0.106 0.000 0.960 126 L HN 0.917 nan 8.230 nan 0.000 0.458 127 G N -1.260 107.310 108.800 -0.383 0.000 2.349 127 G HA2 0.397 4.357 3.960 0.000 0.000 0.294 127 G HA3 0.397 4.357 3.960 0.000 0.000 0.294 127 G C -1.937 172.531 174.900 -0.719 0.000 1.380 127 G CA -0.656 44.147 45.100 -0.496 0.000 0.811 127 G HN -0.158 nan 8.290 nan 0.000 0.519 128 F N 0.856 120.778 119.950 -0.046 0.000 2.443 128 F HA 0.460 4.987 4.527 0.000 0.000 0.369 128 F C -0.221 175.461 175.800 -0.195 0.000 1.090 128 F CA -0.873 57.032 58.000 -0.157 0.000 1.129 128 F CB 1.430 40.355 39.000 -0.124 0.000 1.367 128 F HN 0.384 nan 8.300 nan 0.000 0.465 129 F N 3.896 123.583 119.950 -0.439 0.000 2.438 129 F HA 0.361 4.888 4.527 0.000 0.000 0.356 129 F C -0.341 175.231 175.800 -0.379 0.000 1.099 129 F CA -0.517 57.236 58.000 -0.411 0.000 1.185 129 F CB 0.284 38.854 39.000 -0.717 0.000 1.115 129 F HN 0.373 nan 8.300 nan 0.000 0.526 130 Y N 0.000 119.816 120.300 -0.806 0.000 2.660 130 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 130 Y CA 0.000 57.849 58.100 -0.419 0.000 1.940 130 Y CB 0.000 38.219 38.460 -0.402 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758