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 1ktj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEVDVKDcAN HEIKKVLVPG cHGSEPcIIH RGKPFQLEAV FEANQNTKTA DATA SEQUENCE KIEIKASIDG LEVDVPGIDP NAcHYMKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKV MGDDGVLAcA IATHAKIRD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.555 174.600 -0.076 0.000 1.055 1 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 2 E N 1.457 121.648 120.200 -0.015 0.000 2.344 2 E HA 0.443 4.793 4.350 0.000 0.000 0.270 2 E C -0.342 176.264 176.600 0.010 0.000 1.021 2 E CA -0.563 55.841 56.400 0.006 0.000 0.887 2 E CB 0.551 30.267 29.700 0.026 0.000 0.997 2 E HN 0.520 nan 8.360 nan 0.000 0.429 3 V N 1.073 120.999 119.914 0.019 0.000 2.994 3 V HA 0.513 4.633 4.120 0.000 0.000 0.318 3 V C -0.519 175.608 176.094 0.055 0.000 1.085 3 V CA -1.055 61.266 62.300 0.035 0.000 0.998 3 V CB 1.920 33.776 31.823 0.055 0.000 1.063 3 V HN 0.602 nan 8.190 nan 0.000 0.447 4 D N 1.149 121.589 120.400 0.067 0.000 2.177 4 D HA 0.698 5.338 4.640 0.000 0.000 0.247 4 D C -0.701 175.683 176.300 0.140 0.000 1.063 4 D CA 0.015 54.069 54.000 0.090 0.000 0.867 4 D CB 2.091 42.935 40.800 0.074 0.000 1.168 4 D HN 0.497 nan 8.370 nan 0.000 0.445 5 V N 2.167 122.142 119.914 0.102 0.000 2.925 5 V HA 0.246 4.366 4.120 0.000 0.000 0.311 5 V C -0.368 175.760 176.094 0.057 0.000 1.104 5 V CA -0.938 61.407 62.300 0.075 0.000 0.954 5 V CB 2.690 34.544 31.823 0.052 0.000 1.022 5 V HN 0.328 nan 8.190 nan 0.000 0.427 6 K N 2.737 123.153 120.400 0.027 0.000 2.258 6 K HA 0.318 4.638 4.320 0.000 0.000 0.284 6 K C -0.546 176.045 176.600 -0.016 0.000 1.051 6 K CA -0.511 55.785 56.287 0.014 0.000 0.923 6 K CB 1.137 33.636 32.500 -0.003 0.000 1.046 6 K HN 0.663 nan 8.250 nan 0.000 0.474 7 D N 2.154 122.538 120.400 -0.028 0.000 2.345 7 D HA 0.063 4.703 4.640 0.000 0.000 0.247 7 D C 0.081 176.299 176.300 -0.138 0.000 1.108 7 D CA -0.358 53.578 54.000 -0.107 0.000 0.894 7 D CB 0.946 41.623 40.800 -0.205 0.000 1.203 7 D HN 0.687 nan 8.370 nan 0.000 0.430 8 c N 2.391 120.913 118.600 -0.130 0.000 3.098 8 c HA 0.745 5.315 4.570 0.000 0.000 0.265 8 c C 0.911 174.932 174.090 -0.115 0.000 1.572 8 c CA -0.267 55.997 56.329 -0.109 0.000 1.788 8 c CB -0.812 41.651 42.510 -0.078 0.000 2.982 8 c HN 0.530 nan 8.230 nan 0.000 0.532 9 A N 1.697 124.424 122.820 -0.155 0.000 2.336 9 A HA 0.537 4.857 4.320 0.000 0.000 0.212 9 A C 0.830 178.332 177.584 -0.136 0.000 2.317 9 A CA 0.183 52.149 52.037 -0.119 0.000 1.564 9 A CB 0.265 19.211 19.000 -0.090 0.000 1.096 9 A HN 0.341 nan 8.150 nan 0.000 0.441 10 N N -1.060 117.556 118.700 -0.139 0.000 2.453 10 N HA 0.172 4.912 4.740 0.000 0.000 0.267 10 N C -1.214 174.318 175.510 0.037 0.000 1.482 10 N CA 0.166 53.180 53.050 -0.060 0.000 0.841 10 N CB 0.328 38.831 38.487 0.027 0.000 1.408 10 N HN 0.579 nan 8.380 nan 0.000 0.490 11 H N -0.566 118.522 119.070 0.030 0.000 2.903 11 H HA -0.128 4.428 4.556 0.000 0.000 0.285 11 H C 0.840 176.202 175.328 0.057 0.000 1.231 11 H CA 0.986 57.057 56.048 0.037 0.000 1.135 11 H CB -1.172 28.608 29.762 0.030 0.000 1.328 11 H HN 0.280 nan 8.280 nan 0.000 0.388 12 E N 0.398 120.672 120.200 0.122 0.000 2.150 12 E HA 0.031 4.381 4.350 0.000 0.000 0.193 12 E C 0.632 177.352 176.600 0.200 0.000 0.985 12 E CA 0.927 57.424 56.400 0.162 0.000 0.814 12 E CB 0.299 30.104 29.700 0.174 0.000 0.752 12 E HN 0.569 nan 8.360 nan 0.000 0.466 13 I N 1.863 122.524 120.570 0.151 0.000 2.533 13 I HA -0.047 4.123 4.170 0.000 0.000 0.284 13 I C 1.269 177.470 176.117 0.140 0.000 1.109 13 I CA -0.063 61.332 61.300 0.158 0.000 1.412 13 I CB 0.798 38.847 38.000 0.082 0.000 1.396 13 I HN -0.058 nan 8.210 nan 0.000 0.543 14 K N 5.667 126.148 120.400 0.136 0.000 2.190 14 K HA 0.157 4.477 4.320 0.000 0.000 0.202 14 K C 0.145 176.792 176.600 0.079 0.000 1.045 14 K CA 0.923 57.267 56.287 0.096 0.000 0.976 14 K CB 0.172 32.716 32.500 0.073 0.000 0.849 14 K HN 0.646 nan 8.250 nan 0.000 0.468 15 K N -0.289 120.160 120.400 0.081 0.000 2.542 15 K HA 0.447 4.767 4.320 0.000 0.000 0.259 15 K C -1.144 175.495 176.600 0.064 0.000 0.932 15 K CA -0.754 55.571 56.287 0.063 0.000 0.820 15 K CB 2.221 34.749 32.500 0.048 0.000 1.345 15 K HN -0.278 nan 8.250 nan 0.000 0.432 16 V N 3.160 123.105 119.914 0.052 0.000 2.448 16 V HA 0.423 4.543 4.120 0.000 0.000 0.295 16 V C -1.009 175.100 176.094 0.024 0.000 1.025 16 V CA -0.830 61.495 62.300 0.042 0.000 0.859 16 V CB 1.158 33.008 31.823 0.045 0.000 0.988 16 V HN 0.602 nan 8.190 nan 0.000 0.431 17 L N 5.672 126.899 121.223 0.006 0.000 2.341 17 L HA 0.744 5.084 4.340 0.000 0.000 0.278 17 L C -0.452 176.382 176.870 -0.060 0.000 1.005 17 L CA -0.347 54.480 54.840 -0.022 0.000 0.818 17 L CB 2.050 44.097 42.059 -0.020 0.000 1.259 17 L HN 0.387 nan 8.230 nan 0.000 0.418 18 V N 3.770 123.634 119.914 -0.082 0.000 2.525 18 V HA 0.477 4.597 4.120 0.000 0.000 0.299 18 V C -2.298 173.717 176.094 -0.132 0.000 1.034 18 V CA -1.547 60.670 62.300 -0.138 0.000 0.863 18 V CB 2.218 33.985 31.823 -0.093 0.000 0.999 18 V HN 0.546 nan 8.190 nan 0.000 0.423 19 P HA 0.244 nan 4.420 nan 0.000 0.271 19 P C 0.949 178.204 177.300 -0.075 0.000 1.220 19 P CA 1.045 64.087 63.100 -0.097 0.000 0.768 19 P CB 1.033 32.691 31.700 -0.070 0.000 0.848 20 G N 1.576 110.318 108.800 -0.097 0.000 2.179 20 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 20 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 20 G C 0.016 174.855 174.900 -0.101 0.000 0.977 20 G CA -0.028 45.047 45.100 -0.041 0.000 0.641 20 G HN 0.662 nan 8.290 nan 0.000 0.533 21 c N 0.180 118.638 118.600 -0.237 0.000 2.456 21 c HA 0.820 5.390 4.570 0.000 0.000 0.325 21 c C -0.147 173.691 174.090 -0.420 0.000 1.217 21 c CA -0.833 55.392 56.329 -0.174 0.000 1.687 21 c CB 1.155 43.666 42.510 0.002 0.000 2.270 21 c HN 0.510 nan 8.230 nan 0.000 0.499 22 H N 0.281 119.365 119.070 0.023 0.000 2.689 22 H HA 0.559 5.115 4.556 0.000 0.000 0.346 22 H C 0.736 176.050 175.328 -0.024 0.000 1.037 22 H CA 0.936 56.986 56.048 0.003 0.000 1.234 22 H CB 1.317 31.079 29.762 -0.001 0.000 1.572 22 H HN 1.079 nan 8.280 nan 0.000 0.524 23 G N 1.573 110.416 108.800 0.073 0.000 2.685 23 G HA2 -0.391 3.569 3.960 0.000 0.000 0.329 23 G HA3 -0.391 3.569 3.960 0.000 0.000 0.329 23 G C 0.862 175.706 174.900 -0.094 0.000 1.271 23 G CA 0.775 45.880 45.100 0.008 0.000 1.003 23 G HN 0.569 nan 8.290 nan 0.000 0.549 24 S N 1.726 117.303 115.700 -0.206 0.000 2.572 24 S HA 0.298 4.769 4.470 0.000 0.000 0.228 24 S C 0.582 174.918 174.600 -0.441 0.000 0.963 24 S CA 0.408 58.250 58.200 -0.596 0.000 0.939 24 S CB 0.265 63.152 63.200 -0.521 0.000 0.804 24 S HN 0.570 nan 8.310 nan 0.000 0.480 25 E N 2.633 122.741 120.200 -0.153 0.000 2.390 25 E HA 0.145 4.495 4.350 0.000 0.000 0.261 25 E C -2.592 174.007 176.600 -0.002 0.000 1.076 25 E CA -1.985 54.388 56.400 -0.045 0.000 0.905 25 E CB 0.024 29.745 29.700 0.035 0.000 0.984 25 E HN 0.017 nan 8.360 nan 0.000 0.427 26 P HA -0.095 nan 4.420 nan 0.000 0.260 26 P C -0.820 176.525 177.300 0.076 0.000 1.185 26 P CA 0.109 63.253 63.100 0.073 0.000 0.763 26 P CB 0.182 31.914 31.700 0.054 0.000 0.776 27 c N 7.200 125.855 118.600 0.091 0.000 2.264 27 c HA 0.420 4.990 4.570 0.000 0.000 0.324 27 c C -0.170 173.951 174.090 0.052 0.000 1.267 27 c CA -0.822 55.569 56.329 0.102 0.000 1.618 27 c CB -1.168 41.432 42.510 0.150 0.000 2.278 27 c HN 0.383 nan 8.230 nan 0.000 0.499 28 I N 7.861 128.451 120.570 0.033 0.000 2.325 28 I HA 0.327 4.497 4.170 0.000 0.000 0.291 28 I C 0.377 176.388 176.117 -0.177 0.000 1.019 28 I CA -0.527 60.703 61.300 -0.116 0.000 1.302 28 I CB 0.731 38.618 38.000 -0.188 0.000 1.401 28 I HN 0.554 nan 8.210 nan 0.000 0.485 29 I N 6.318 126.741 120.570 -0.245 0.000 2.304 29 I HA 0.173 4.343 4.170 0.000 0.000 0.291 29 I C 0.347 176.322 176.117 -0.236 0.000 1.018 29 I CA -0.421 60.752 61.300 -0.212 0.000 1.260 29 I CB 0.429 38.258 38.000 -0.287 0.000 1.390 29 I HN 0.395 nan 8.210 nan 0.000 0.475 30 H N 6.652 125.749 119.070 0.045 0.000 2.527 30 H HA 0.315 4.872 4.556 0.000 0.000 0.321 30 H C -0.018 175.306 175.328 -0.007 0.000 1.087 30 H CA -0.689 55.373 56.048 0.023 0.000 1.337 30 H CB 0.927 30.709 29.762 0.033 0.000 1.440 30 H HN 0.422 nan 8.280 nan 0.000 0.490 31 R N 0.703 121.250 120.500 0.079 0.000 2.502 31 R HA 0.054 4.394 4.340 0.000 0.000 0.292 31 R C 1.118 177.422 176.300 0.007 0.000 0.998 31 R CA 1.223 57.333 56.100 0.017 0.000 1.056 31 R CB 0.099 30.407 30.300 0.013 0.000 0.939 31 R HN 1.080 nan 8.270 nan 0.000 0.411 32 G N 2.032 110.802 108.800 -0.050 0.000 2.148 32 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 32 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 32 G C -0.197 174.675 174.900 -0.048 0.000 0.981 32 G CA 0.167 45.232 45.100 -0.058 0.000 0.670 32 G HN 0.496 nan 8.290 nan 0.000 0.528 33 K N 0.349 120.733 120.400 -0.027 0.000 2.395 33 K HA 0.538 4.858 4.320 0.000 0.000 0.247 33 K C -2.797 173.806 176.600 0.005 0.000 0.973 33 K CA -2.123 54.166 56.287 0.004 0.000 0.828 33 K CB 2.808 35.347 32.500 0.064 0.000 1.272 33 K HN -0.040 nan 8.250 nan 0.000 0.439 34 P HA 0.064 nan 4.420 nan 0.000 0.271 34 P C -1.048 176.362 177.300 0.184 0.000 1.216 34 P CA -0.053 63.072 63.100 0.043 0.000 0.771 34 P CB 0.249 31.950 31.700 0.003 0.000 0.864 35 F N 3.168 123.171 119.950 0.087 0.000 2.382 35 F HA 0.300 4.827 4.527 -0.000 0.000 0.361 35 F C 0.040 175.936 175.800 0.160 0.000 1.109 35 F CA -0.568 57.533 58.000 0.168 0.000 1.031 35 F CB 1.224 40.412 39.000 0.314 0.000 1.234 35 F HN 0.221 nan 8.300 nan 0.000 0.445 36 Q N 6.150 125.725 119.800 -0.375 0.000 2.261 36 Q HA 0.628 4.968 4.340 0.000 0.000 0.252 36 Q C -1.232 174.477 176.000 -0.485 0.000 0.915 36 Q CA -0.866 54.755 55.803 -0.304 0.000 0.915 36 Q CB 2.326 30.956 28.738 -0.181 0.000 1.204 36 Q HN 0.746 nan 8.270 nan 0.000 0.421 37 L N -0.876 120.205 121.223 -0.237 0.000 2.465 37 L HA 0.703 5.043 4.340 0.000 0.000 0.257 37 L C -1.348 175.495 176.870 -0.044 0.000 0.988 37 L CA -0.688 54.044 54.840 -0.179 0.000 0.827 37 L CB 2.399 44.371 42.059 -0.144 0.000 1.397 37 L HN 0.630 nan 8.230 nan 0.000 0.410 38 E N 2.024 122.208 120.200 -0.027 0.000 2.292 38 E HA 0.862 5.212 4.350 0.000 0.000 0.272 38 E C -1.840 174.785 176.600 0.042 0.000 0.881 38 E CA -0.861 55.551 56.400 0.020 0.000 0.754 38 E CB 2.227 31.934 29.700 0.012 0.000 1.201 38 E HN 1.150 nan 8.360 nan 0.000 0.425 39 A N 2.919 125.789 122.820 0.083 0.000 2.455 39 A HA 0.588 4.908 4.320 0.000 0.000 0.300 39 A C -1.451 176.245 177.584 0.187 0.000 1.040 39 A CA -0.615 51.490 52.037 0.114 0.000 0.697 39 A CB 1.833 20.892 19.000 0.097 0.000 1.265 39 A HN 0.565 nan 8.150 nan 0.000 0.407 40 V N 2.923 122.943 119.914 0.178 0.000 2.495 40 V HA 0.957 5.077 4.120 0.000 0.000 0.298 40 V C -1.070 175.179 176.094 0.258 0.000 1.031 40 V CA -0.706 61.704 62.300 0.184 0.000 0.871 40 V CB 0.910 32.777 31.823 0.073 0.000 0.988 40 V HN 1.429 nan 8.190 nan 0.000 0.432 41 F N 2.484 122.482 119.950 0.080 0.000 2.640 41 F HA 0.785 5.312 4.527 -0.000 0.000 0.324 41 F C -0.638 175.221 175.800 0.098 0.000 1.077 41 F CA -1.203 56.845 58.000 0.080 0.000 0.965 41 F CB 1.752 40.798 39.000 0.077 0.000 1.351 41 F HN 0.642 nan 8.300 nan 0.000 0.487 42 E N 1.567 121.825 120.200 0.097 0.000 2.145 42 E HA 0.616 4.966 4.350 0.000 0.000 0.270 42 E C -0.836 175.840 176.600 0.126 0.000 0.906 42 E CA -1.152 55.238 56.400 -0.017 0.000 0.761 42 E CB 1.621 31.335 29.700 0.023 0.000 1.116 42 E HN 1.034 nan 8.360 nan 0.000 0.408 43 A N 4.136 127.013 122.820 0.095 0.000 2.524 43 A HA -0.004 4.316 4.320 0.000 0.000 0.250 43 A C 0.470 178.147 177.584 0.154 0.000 1.078 43 A CA -0.170 52.005 52.037 0.230 0.000 0.761 43 A CB -0.070 19.102 19.000 0.286 0.000 1.012 43 A HN 0.775 nan 8.150 nan 0.000 0.500 44 N N 1.038 119.829 118.700 0.152 0.000 2.235 44 N HA 0.092 4.832 4.740 0.000 0.000 0.209 44 N C -0.109 175.446 175.510 0.075 0.000 1.122 44 N CA 0.221 53.330 53.050 0.098 0.000 0.845 44 N CB 0.105 38.647 38.487 0.091 0.000 1.004 44 N HN 0.827 nan 8.380 nan 0.000 0.499 45 Q N -1.521 118.327 119.800 0.081 0.000 2.647 45 Q HA 0.317 4.657 4.340 0.000 0.000 0.283 45 Q C -1.885 174.152 176.000 0.060 0.000 0.943 45 Q CA -0.901 54.937 55.803 0.058 0.000 0.813 45 Q CB 0.452 29.218 28.738 0.046 0.000 1.477 45 Q HN -0.101 nan 8.270 nan 0.000 0.393 46 N N 1.265 119.991 118.700 0.043 0.000 2.458 46 N HA 0.376 5.116 4.740 0.000 0.000 0.270 46 N C -1.061 174.464 175.510 0.025 0.000 1.102 46 N CA 0.188 53.261 53.050 0.038 0.000 0.967 46 N CB 1.793 40.298 38.487 0.030 0.000 1.078 46 N HN 0.653 nan 8.380 nan 0.000 0.471 47 T N 0.150 114.713 114.554 0.016 0.000 2.982 47 T HA 0.242 4.592 4.350 0.000 0.000 0.321 47 T C 0.204 174.894 174.700 -0.017 0.000 1.229 47 T CA -0.623 61.477 62.100 -0.000 0.000 1.044 47 T CB 1.214 70.082 68.868 0.001 0.000 1.184 47 T HN 0.392 nan 8.240 nan 0.000 0.477 48 K N 1.573 121.961 120.400 -0.019 0.000 2.379 48 K HA 0.211 4.531 4.320 0.000 0.000 0.194 48 K C 0.394 176.969 176.600 -0.041 0.000 1.031 48 K CA 0.184 56.455 56.287 -0.027 0.000 1.037 48 K CB 0.537 33.026 32.500 -0.018 0.000 0.824 48 K HN 0.453 nan 8.250 nan 0.000 0.516 49 T N 0.224 114.753 114.554 -0.042 0.000 2.918 49 T HA 0.615 4.965 4.350 0.000 0.000 0.286 49 T C -1.468 173.197 174.700 -0.060 0.000 1.026 49 T CA -0.637 61.431 62.100 -0.054 0.000 1.031 49 T CB 1.763 70.605 68.868 -0.044 0.000 1.046 49 T HN 0.069 nan 8.240 nan 0.000 0.479 50 A N 3.330 126.103 122.820 -0.078 0.000 2.626 50 A HA 0.585 4.905 4.320 0.000 0.000 0.293 50 A C -1.076 176.447 177.584 -0.101 0.000 1.111 50 A CA -0.881 51.106 52.037 -0.083 0.000 0.874 50 A CB 0.704 19.661 19.000 -0.072 0.000 1.451 50 A HN 0.441 nan 8.150 nan 0.000 0.396 51 K N 2.090 122.432 120.400 -0.097 0.000 2.270 51 K HA 0.663 4.983 4.320 0.000 0.000 0.255 51 K C -0.766 175.772 176.600 -0.103 0.000 0.936 51 K CA -0.406 55.823 56.287 -0.096 0.000 0.809 51 K CB 2.069 34.522 32.500 -0.079 0.000 1.131 51 K HN 0.642 nan 8.250 nan 0.000 0.427 52 I N 2.165 122.671 120.570 -0.107 0.000 2.385 52 I HA 0.185 4.355 4.170 0.000 0.000 0.294 52 I C 0.038 176.092 176.117 -0.105 0.000 0.988 52 I CA -0.461 60.764 61.300 -0.124 0.000 1.265 52 I CB 1.174 39.083 38.000 -0.152 0.000 1.388 52 I HN 0.386 nan 8.210 nan 0.000 0.480 53 E N 6.722 126.858 120.200 -0.107 0.000 2.199 53 E HA 0.538 4.888 4.350 0.000 0.000 0.265 53 E C -1.134 175.399 176.600 -0.111 0.000 0.882 53 E CA -0.673 55.671 56.400 -0.094 0.000 0.759 53 E CB 2.429 32.083 29.700 -0.077 0.000 1.148 53 E HN 0.322 nan 8.360 nan 0.000 0.412 54 I N 2.852 123.353 120.570 -0.115 0.000 2.441 54 I HA 0.373 4.543 4.170 0.000 0.000 0.295 54 I C -0.283 175.769 176.117 -0.107 0.000 0.994 54 I CA -1.088 60.132 61.300 -0.133 0.000 1.144 54 I CB 1.152 39.045 38.000 -0.177 0.000 1.314 54 I HN 0.382 nan 8.210 nan 0.000 0.445 55 K N 4.818 125.155 120.400 -0.104 0.000 2.324 55 K HA 0.831 5.151 4.320 0.000 0.000 0.253 55 K C -0.953 175.588 176.600 -0.098 0.000 0.932 55 K CA -0.688 55.547 56.287 -0.086 0.000 0.799 55 K CB 2.906 35.364 32.500 -0.069 0.000 1.154 55 K HN 0.674 nan 8.250 nan 0.000 0.425 56 A N 1.022 123.789 122.820 -0.089 0.000 2.365 56 A HA 0.658 4.978 4.320 0.000 0.000 0.318 56 A C -0.671 176.874 177.584 -0.064 0.000 1.091 56 A CA -0.675 51.307 52.037 -0.092 0.000 0.763 56 A CB 1.399 20.334 19.000 -0.109 0.000 1.248 56 A HN 0.664 nan 8.150 nan 0.000 0.442 57 S N 1.889 117.551 115.700 -0.063 0.000 2.532 57 S HA 0.729 5.199 4.470 0.000 0.000 0.299 57 S C -1.064 173.508 174.600 -0.046 0.000 1.105 57 S CA -0.448 57.723 58.200 -0.048 0.000 1.018 57 S CB 0.510 63.682 63.200 -0.047 0.000 1.021 57 S HN 0.562 nan 8.310 nan 0.000 0.483 58 I N 3.567 124.117 120.570 -0.034 0.000 2.411 58 I HA 0.348 4.518 4.170 0.000 0.000 0.284 58 I C -0.512 175.591 176.117 -0.024 0.000 1.012 58 I CA -0.430 60.852 61.300 -0.029 0.000 1.119 58 I CB 1.407 39.395 38.000 -0.020 0.000 1.261 58 I HN 0.757 nan 8.210 nan 0.000 0.448 59 D N 5.538 125.922 120.400 -0.026 0.000 2.708 59 D HA -0.205 4.435 4.640 0.000 0.000 0.236 59 D C 1.122 177.409 176.300 -0.021 0.000 1.146 59 D CA 1.403 55.390 54.000 -0.022 0.000 0.662 59 D CB -0.771 40.019 40.800 -0.016 0.000 1.059 59 D HN 1.155 nan 8.370 nan 0.000 0.428 60 G N -0.934 107.851 108.800 -0.026 0.000 2.168 60 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 60 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 60 G C 0.245 175.132 174.900 -0.022 0.000 0.977 60 G CA 0.567 45.652 45.100 -0.025 0.000 0.659 60 G HN 0.490 nan 8.290 nan 0.000 0.533 61 L N 0.358 121.569 121.223 -0.021 0.000 2.333 61 L HA 0.531 4.871 4.340 0.000 0.000 0.280 61 L C 0.484 177.342 176.870 -0.021 0.000 1.004 61 L CA -0.919 53.910 54.840 -0.018 0.000 0.820 61 L CB 1.892 43.943 42.059 -0.013 0.000 1.247 61 L HN 0.287 nan 8.230 nan 0.000 0.416 62 E N 2.513 122.700 120.200 -0.021 0.000 2.384 62 E HA 0.287 4.637 4.350 0.000 0.000 0.266 62 E C -1.260 175.330 176.600 -0.016 0.000 1.012 62 E CA -0.214 56.171 56.400 -0.024 0.000 0.901 62 E CB 1.534 31.218 29.700 -0.025 0.000 0.967 62 E HN 0.375 nan 8.360 nan 0.000 0.435 63 V N 4.014 123.918 119.914 -0.017 0.000 2.789 63 V HA 0.216 4.336 4.120 0.000 0.000 0.311 63 V C -1.027 175.066 176.094 -0.001 0.000 1.073 63 V CA -0.817 61.481 62.300 -0.003 0.000 0.921 63 V CB 2.109 33.935 31.823 0.005 0.000 1.009 63 V HN 0.933 nan 8.190 nan 0.000 0.426 64 D N 3.822 124.230 120.400 0.012 0.000 2.424 64 D HA 0.314 4.954 4.640 0.000 0.000 0.244 64 D C -0.507 175.819 176.300 0.043 0.000 1.134 64 D CA 0.257 54.267 54.000 0.018 0.000 0.881 64 D CB 1.337 42.152 40.800 0.024 0.000 1.191 64 D HN 0.401 nan 8.370 nan 0.000 0.445 65 V N 6.381 126.315 119.914 0.032 0.000 2.328 65 V HA 0.391 4.511 4.120 0.000 0.000 0.278 65 V C -1.640 174.541 176.094 0.146 0.000 1.021 65 V CA -1.232 61.114 62.300 0.076 0.000 0.838 65 V CB 0.844 32.616 31.823 -0.084 0.000 0.999 65 V HN 0.637 nan 8.190 nan 0.000 0.447 66 P HA 0.470 nan 4.420 nan 0.000 0.281 66 P C 0.612 178.141 177.300 0.382 0.000 1.264 66 P CA 0.121 63.363 63.100 0.236 0.000 0.824 66 P CB 1.546 33.349 31.700 0.172 0.000 1.092 67 G N -0.031 108.941 108.800 0.286 0.000 2.132 67 G HA2 -0.143 3.817 3.960 0.000 0.000 0.234 67 G HA3 -0.143 3.817 3.960 0.000 0.000 0.234 67 G C -0.133 175.022 174.900 0.425 0.000 0.989 67 G CA -0.393 44.904 45.100 0.328 0.000 0.676 67 G HN 0.460 nan 8.290 nan 0.000 0.522 68 I N 1.190 121.935 120.570 0.292 0.000 2.362 68 I HA 0.331 4.501 4.170 0.000 0.000 0.289 68 I C -0.411 175.798 176.117 0.154 0.000 0.994 68 I CA -1.158 60.255 61.300 0.188 0.000 1.158 68 I CB 1.561 39.566 38.000 0.009 0.000 1.315 68 I HN 0.094 nan 8.210 nan 0.000 0.451 69 D N 9.585 130.102 120.400 0.196 0.000 2.339 69 D HA 0.230 4.870 4.640 0.000 0.000 0.241 69 D C -1.419 174.941 176.300 0.099 0.000 1.183 69 D CA -1.872 52.266 54.000 0.230 0.000 0.859 69 D CB 1.570 42.660 40.800 0.482 0.000 1.067 69 D HN 0.260 nan 8.370 nan 0.000 0.484 70 P HA -0.081 nan 4.420 nan 0.000 0.226 70 P C 0.176 177.439 177.300 -0.061 0.000 1.153 70 P CA 0.171 63.257 63.100 -0.023 0.000 0.777 70 P CB 0.244 31.933 31.700 -0.018 0.000 0.794 71 N N 0.760 119.404 118.700 -0.092 0.000 2.439 71 N HA 0.235 4.975 4.740 0.000 0.000 0.243 71 N C 1.021 176.403 175.510 -0.213 0.000 1.088 71 N CA -0.058 52.830 53.050 -0.270 0.000 0.940 71 N CB 0.592 38.709 38.487 -0.616 0.000 1.180 71 N HN -0.108 nan 8.380 nan 0.000 0.505 72 A N 2.754 125.513 122.820 -0.102 0.000 2.066 72 A HA -0.075 4.245 4.320 0.000 0.000 0.218 72 A C 2.152 179.732 177.584 -0.007 0.000 1.157 72 A CA 0.578 52.629 52.037 0.024 0.000 0.670 72 A CB -0.439 18.546 19.000 -0.025 0.000 0.804 72 A HN 0.782 nan 8.150 nan 0.000 0.453 73 c N -0.604 117.913 118.600 -0.138 0.000 2.422 73 c HA -0.063 4.507 4.570 0.000 0.000 0.286 73 c C 2.278 176.289 174.090 -0.132 0.000 1.412 73 c CA 0.693 56.946 56.329 -0.126 0.000 1.786 73 c CB -1.680 40.750 42.510 -0.134 0.000 1.835 73 c HN 0.660 nan 8.230 nan 0.000 0.533 74 H N -0.882 118.005 119.070 -0.304 0.000 2.456 74 H HA -0.079 4.477 4.556 0.000 0.000 0.296 74 H C 0.985 175.853 175.328 -0.767 0.000 1.079 74 H CA 1.335 57.008 56.048 -0.626 0.000 1.322 74 H CB -0.286 28.920 29.762 -0.927 0.000 1.388 74 H HN 0.649 nan 8.280 nan 0.000 0.538 75 Y N -1.287 119.120 120.300 0.178 0.000 2.660 75 Y HA 0.430 4.980 4.550 0.000 0.000 0.254 75 Y C 0.459 176.432 175.900 0.121 0.000 1.176 75 Y CA -0.213 57.981 58.100 0.157 0.000 1.195 75 Y CB 0.535 39.112 38.460 0.196 0.000 1.190 75 Y HN -0.049 nan 8.280 nan 0.000 0.535 76 M N 0.070 119.747 119.600 0.128 0.000 2.683 76 M HA 0.311 4.791 4.480 0.000 0.000 0.274 76 M C -0.798 175.523 176.300 0.036 0.000 1.272 76 M CA -1.042 54.316 55.300 0.096 0.000 0.833 76 M CB 2.411 35.036 32.600 0.042 0.000 1.708 76 M HN -0.269 nan 8.290 nan 0.000 0.463 77 K N 1.935 122.360 120.400 0.041 0.000 2.231 77 K HA 0.347 4.667 4.320 0.000 0.000 0.255 77 K C -1.444 175.140 176.600 -0.027 0.000 1.108 77 K CA -0.120 56.185 56.287 0.030 0.000 0.997 77 K CB -0.136 32.411 32.500 0.078 0.000 1.549 77 K HN 0.746 nan 8.250 nan 0.000 0.419 78 c N 4.069 122.636 118.600 -0.055 0.000 2.520 78 c HA 0.453 5.023 4.570 0.000 0.000 0.376 78 c C -1.664 172.410 174.090 -0.026 0.000 1.268 78 c CA -1.003 55.281 56.329 -0.075 0.000 2.414 78 c CB 0.356 42.818 42.510 -0.080 0.000 2.521 78 c HN 0.699 nan 8.230 nan 0.000 0.618 79 P HA 0.335 nan 4.420 nan 0.000 0.274 79 P C -1.088 176.185 177.300 -0.047 0.000 1.246 79 P CA -0.189 62.891 63.100 -0.034 0.000 0.795 79 P CB 0.292 31.987 31.700 -0.009 0.000 1.006 80 L N 0.569 121.741 121.223 -0.084 0.000 2.350 80 L HA 0.336 4.676 4.340 0.000 0.000 0.275 80 L C -0.031 176.893 176.870 0.090 0.000 1.099 80 L CA -1.023 53.759 54.840 -0.097 0.000 0.808 80 L CB 1.012 42.944 42.059 -0.212 0.000 1.149 80 L HN 0.065 nan 8.230 nan 0.000 0.442 81 V N 2.904 122.959 119.914 0.236 0.000 2.370 81 V HA 0.162 4.282 4.120 0.000 0.000 0.279 81 V C 0.399 176.577 176.094 0.140 0.000 1.029 81 V CA -0.911 61.478 62.300 0.149 0.000 0.870 81 V CB 1.196 33.086 31.823 0.111 0.000 0.984 81 V HN 0.666 nan 8.190 nan 0.000 0.451 82 K N 3.369 123.824 120.400 0.092 0.000 2.543 82 K HA 0.127 4.447 4.320 0.000 0.000 0.279 82 K C 1.323 177.949 176.600 0.044 0.000 1.001 82 K CA 1.402 57.733 56.287 0.073 0.000 1.088 82 K CB -0.128 32.402 32.500 0.050 0.000 0.863 82 K HN 1.140 nan 8.250 nan 0.000 0.488 83 G N 2.420 111.239 108.800 0.033 0.000 2.284 83 G HA2 -0.298 3.662 3.960 0.000 0.000 0.247 83 G HA3 -0.298 3.662 3.960 0.000 0.000 0.247 83 G C 0.017 174.878 174.900 -0.064 0.000 1.012 83 G CA 0.160 45.256 45.100 -0.007 0.000 0.618 83 G HN 0.647 nan 8.290 nan 0.000 0.521 84 Q N 0.607 120.346 119.800 -0.101 0.000 2.340 84 Q HA 0.442 4.782 4.340 0.000 0.000 0.249 84 Q C 0.171 175.894 176.000 -0.461 0.000 0.957 84 Q CA 0.013 55.637 55.803 -0.299 0.000 0.882 84 Q CB 0.596 29.078 28.738 -0.426 0.000 1.235 84 Q HN 0.537 nan 8.270 nan 0.000 0.439 85 Q N 1.689 121.171 119.800 -0.531 0.000 2.241 85 Q HA 0.325 4.665 4.340 0.000 0.000 0.254 85 Q C -1.385 174.148 176.000 -0.779 0.000 0.917 85 Q CA -0.187 55.311 55.803 -0.509 0.000 0.919 85 Q CB 1.001 29.577 28.738 -0.270 0.000 1.237 85 Q HN 0.463 nan 8.270 nan 0.000 0.434 86 Y N 0.219 120.223 120.300 -0.493 0.000 2.485 86 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 86 Y C -0.168 175.618 175.900 -0.190 0.000 0.998 86 Y CA -0.963 56.911 58.100 -0.375 0.000 1.059 86 Y CB 1.697 39.865 38.460 -0.487 0.000 1.234 86 Y HN 0.503 nan 8.280 nan 0.000 0.461 87 D N 3.162 123.637 120.400 0.125 0.000 2.308 87 D HA 0.342 4.982 4.640 0.000 0.000 0.242 87 D C -1.390 175.035 176.300 0.210 0.000 1.059 87 D CA -0.285 53.805 54.000 0.150 0.000 0.830 87 D CB 1.492 42.342 40.800 0.085 0.000 1.161 87 D HN 0.657 nan 8.370 nan 0.000 0.494 88 I N 2.673 123.383 120.570 0.233 0.000 2.433 88 I HA 0.367 4.537 4.170 0.000 0.000 0.292 88 I C -1.079 175.127 176.117 0.149 0.000 1.001 88 I CA -0.666 60.763 61.300 0.215 0.000 1.119 88 I CB 1.136 39.282 38.000 0.242 0.000 1.289 88 I HN 0.162 nan 8.210 nan 0.000 0.438 89 K N 7.115 127.600 120.400 0.141 0.000 2.292 89 K HA 0.445 4.765 4.320 0.000 0.000 0.257 89 K C -1.806 174.858 176.600 0.106 0.000 0.940 89 K CA -0.744 55.601 56.287 0.097 0.000 0.811 89 K CB 2.446 34.984 32.500 0.064 0.000 1.120 89 K HN 0.495 nan 8.250 nan 0.000 0.428 90 Y N 0.499 120.749 120.300 -0.083 0.000 2.442 90 Y HA 0.178 4.728 4.550 0.000 0.000 0.330 90 Y C -1.207 174.659 175.900 -0.056 0.000 1.100 90 Y CA -0.468 57.554 58.100 -0.130 0.000 1.034 90 Y CB 2.186 40.540 38.460 -0.176 0.000 1.285 90 Y HN 0.484 nan 8.280 nan 0.000 0.440 91 T N 5.893 120.250 114.554 -0.328 0.000 2.756 91 T HA 0.134 4.484 4.350 0.000 0.000 0.290 91 T C -1.287 173.352 174.700 -0.102 0.000 0.985 91 T CA -0.202 61.808 62.100 -0.150 0.000 0.955 91 T CB 0.133 68.909 68.868 -0.153 0.000 0.930 91 T HN 0.539 nan 8.240 nan 0.000 0.451 92 W N 4.355 125.675 121.300 0.033 0.000 2.365 92 W HA 0.392 5.053 4.660 0.000 0.000 0.316 92 W C -0.362 176.223 176.519 0.109 0.000 1.164 92 W CA -1.092 56.340 57.345 0.146 0.000 1.204 92 W CB 0.610 30.259 29.460 0.314 0.000 1.213 92 W HN 0.453 nan 8.180 nan 0.000 0.539 93 N N 4.967 123.359 118.700 -0.513 0.000 2.406 93 N HA 0.113 4.853 4.740 0.000 0.000 0.251 93 N C -1.021 173.842 175.510 -1.077 0.000 1.069 93 N CA -0.269 52.442 53.050 -0.565 0.000 0.947 93 N CB 1.421 39.707 38.487 -0.336 0.000 1.111 93 N HN 0.146 nan 8.380 nan 0.000 0.497 94 V N 4.887 124.328 119.914 -0.788 0.000 2.439 94 V HA 0.111 4.231 4.120 0.000 0.000 0.271 94 V C -1.818 174.002 176.094 -0.457 0.000 1.040 94 V CA -1.372 60.426 62.300 -0.837 0.000 1.002 94 V CB 0.324 31.949 31.823 -0.331 0.000 1.000 94 V HN 0.461 nan 8.190 nan 0.000 0.477 95 P HA -0.033 nan 4.420 nan 0.000 0.263 95 P C 0.726 177.960 177.300 -0.109 0.000 1.175 95 P CA 0.189 63.182 63.100 -0.178 0.000 0.761 95 P CB 0.572 32.224 31.700 -0.080 0.000 0.794 96 K N 2.346 122.700 120.400 -0.077 0.000 2.280 96 K HA -0.091 4.229 4.320 0.000 0.000 0.202 96 K C 1.183 177.769 176.600 -0.024 0.000 1.047 96 K CA 1.133 57.393 56.287 -0.044 0.000 0.942 96 K CB -0.195 32.283 32.500 -0.037 0.000 0.739 96 K HN 0.293 nan 8.250 nan 0.000 0.457 97 I N 0.537 121.095 120.570 -0.021 0.000 3.941 97 I HA 0.163 4.333 4.170 0.000 0.000 0.335 97 I C -0.407 175.712 176.117 0.004 0.000 1.402 97 I CA -0.290 61.007 61.300 -0.006 0.000 1.112 97 I CB 0.093 38.090 38.000 -0.005 0.000 1.043 97 I HN -0.004 nan 8.210 nan 0.000 0.395 98 A N 1.880 124.703 122.820 0.005 0.000 2.488 98 A HA 0.428 4.748 4.320 0.000 0.000 0.249 98 A C -2.209 175.385 177.584 0.017 0.000 1.083 98 A CA -0.868 51.184 52.037 0.026 0.000 0.768 98 A CB -0.746 18.280 19.000 0.043 0.000 1.017 98 A HN 0.086 nan 8.150 nan 0.000 0.496 99 P HA 0.076 nan 4.420 nan 0.000 0.263 99 P C -0.390 176.913 177.300 0.004 0.000 1.195 99 P CA 0.205 63.311 63.100 0.009 0.000 0.762 99 P CB 0.356 32.061 31.700 0.008 0.000 0.799 100 K N 1.887 122.287 120.400 -0.000 0.000 2.326 100 K HA 0.435 4.755 4.320 0.000 0.000 0.275 100 K C 0.271 176.865 176.600 -0.010 0.000 1.018 100 K CA 0.221 56.504 56.287 -0.006 0.000 0.962 100 K CB 0.494 32.992 32.500 -0.003 0.000 0.953 100 K HN 0.407 nan 8.250 nan 0.000 0.475 101 S N 1.143 116.833 115.700 -0.017 0.000 2.552 101 S HA 0.154 4.624 4.470 0.000 0.000 0.272 101 S C -0.696 173.890 174.600 -0.023 0.000 1.150 101 S CA -0.693 57.496 58.200 -0.018 0.000 0.849 101 S CB 1.196 64.384 63.200 -0.020 0.000 1.113 101 S HN 0.591 nan 8.310 nan 0.000 0.458 102 E N 1.943 122.132 120.200 -0.018 0.000 2.498 102 E HA 0.168 4.518 4.350 0.000 0.000 0.203 102 E C -0.232 176.357 176.600 -0.019 0.000 1.013 102 E CA 0.037 56.428 56.400 -0.015 0.000 0.927 102 E CB 0.206 29.903 29.700 -0.006 0.000 1.012 102 E HN 0.623 nan 8.360 nan 0.000 0.482 103 N N 0.782 119.466 118.700 -0.026 0.000 2.746 103 N HA 0.221 4.961 4.740 0.000 0.000 0.250 103 N C -1.497 173.987 175.510 -0.044 0.000 1.146 103 N CA -0.089 52.941 53.050 -0.033 0.000 0.828 103 N CB 1.014 39.485 38.487 -0.028 0.000 1.158 103 N HN -0.256 nan 8.380 nan 0.000 0.519 104 V N 2.932 122.811 119.914 -0.057 0.000 2.487 104 V HA 0.450 4.570 4.120 0.000 0.000 0.298 104 V C -0.253 175.789 176.094 -0.087 0.000 1.028 104 V CA -0.694 61.565 62.300 -0.069 0.000 0.860 104 V CB 1.693 33.471 31.823 -0.074 0.000 0.991 104 V HN 0.200 nan 8.190 nan 0.000 0.427 105 V N 5.558 125.421 119.914 -0.085 0.000 2.444 105 V HA 0.550 4.670 4.120 0.000 0.000 0.294 105 V C -0.310 175.726 176.094 -0.096 0.000 1.022 105 V CA -0.597 61.647 62.300 -0.093 0.000 0.850 105 V CB 1.934 33.708 31.823 -0.081 0.000 0.992 105 V HN 0.600 nan 8.190 nan 0.000 0.426 106 V N 3.666 123.517 119.914 -0.104 0.000 2.495 106 V HA 0.593 4.713 4.120 0.000 0.000 0.298 106 V C 0.085 176.118 176.094 -0.101 0.000 1.031 106 V CA -0.293 61.938 62.300 -0.115 0.000 0.871 106 V CB 2.211 33.953 31.823 -0.135 0.000 0.988 106 V HN 0.931 nan 8.190 nan 0.000 0.432 107 T N 3.978 118.470 114.554 -0.103 0.000 2.809 107 T HA 0.512 4.862 4.350 0.000 0.000 0.284 107 T C -0.756 173.880 174.700 -0.107 0.000 0.992 107 T CA -0.373 61.670 62.100 -0.094 0.000 0.957 107 T CB 1.635 70.454 68.868 -0.081 0.000 0.942 107 T HN 0.522 nan 8.240 nan 0.000 0.439 108 V N 4.704 124.553 119.914 -0.108 0.000 2.444 108 V HA 0.621 4.741 4.120 0.000 0.000 0.294 108 V C -1.146 174.875 176.094 -0.121 0.000 1.022 108 V CA -0.657 61.568 62.300 -0.125 0.000 0.850 108 V CB 1.117 32.857 31.823 -0.138 0.000 0.992 108 V HN 0.780 nan 8.190 nan 0.000 0.426 109 K N 5.586 125.914 120.400 -0.120 0.000 2.270 109 K HA 0.731 5.051 4.320 0.000 0.000 0.255 109 K C -1.390 175.130 176.600 -0.133 0.000 0.936 109 K CA -0.775 55.442 56.287 -0.116 0.000 0.809 109 K CB 2.550 34.994 32.500 -0.093 0.000 1.131 109 K HN 0.497 nan 8.250 nan 0.000 0.427 110 V N 4.055 123.877 119.914 -0.153 0.000 2.417 110 V HA 0.401 4.521 4.120 0.000 0.000 0.291 110 V C -0.330 175.690 176.094 -0.123 0.000 1.024 110 V CA -0.809 61.391 62.300 -0.167 0.000 0.861 110 V CB 1.381 33.048 31.823 -0.260 0.000 0.985 110 V HN 0.700 nan 8.190 nan 0.000 0.436 111 M N 3.985 123.526 119.600 -0.099 0.000 2.294 111 M HA 0.608 5.088 4.480 0.000 0.000 0.335 111 M C 0.401 176.665 176.300 -0.060 0.000 1.079 111 M CA -0.129 55.129 55.300 -0.070 0.000 0.982 111 M CB 1.395 33.959 32.600 -0.060 0.000 1.651 111 M HN 0.733 nan 8.290 nan 0.000 0.437 112 G N 1.429 110.205 108.800 -0.041 0.000 2.753 112 G HA2 0.411 4.371 3.960 0.000 0.000 0.285 112 G HA3 0.411 4.371 3.960 0.000 0.000 0.285 112 G C 0.175 175.061 174.900 -0.022 0.000 1.344 112 G CA -0.386 44.697 45.100 -0.028 0.000 1.050 112 G HN 0.607 nan 8.290 nan 0.000 0.532 113 D N 0.206 120.597 120.400 -0.015 0.000 2.087 113 D HA -0.077 4.563 4.640 0.000 0.000 0.192 113 D C 0.467 176.761 176.300 -0.009 0.000 0.993 113 D CA 1.200 55.193 54.000 -0.013 0.000 0.828 113 D CB 0.095 40.890 40.800 -0.008 0.000 0.968 113 D HN 0.351 nan 8.370 nan 0.000 0.448 114 D N 0.280 120.678 120.400 -0.003 0.000 2.970 114 D HA 0.442 5.082 4.640 0.000 0.000 0.282 114 D C 0.837 177.136 176.300 -0.002 0.000 1.291 114 D CA -0.016 53.983 54.000 -0.002 0.000 0.967 114 D CB 0.789 41.591 40.800 0.003 0.000 1.017 114 D HN 0.194 nan 8.370 nan 0.000 0.512 115 G N 0.021 108.816 108.800 -0.008 0.000 2.462 115 G HA2 -0.138 3.822 3.960 0.000 0.000 0.685 115 G HA3 -0.138 3.822 3.960 0.000 0.000 0.685 115 G C -0.202 174.688 174.900 -0.017 0.000 1.295 115 G CA -0.627 44.467 45.100 -0.011 0.000 0.941 115 G HN 0.392 nan 8.290 nan 0.000 0.554 116 V N -0.558 119.342 119.914 -0.023 0.000 2.540 116 V HA 0.451 4.571 4.120 0.000 0.000 0.297 116 V C 1.670 177.749 176.094 -0.026 0.000 1.024 116 V CA 0.547 62.826 62.300 -0.035 0.000 1.105 116 V CB 0.807 32.605 31.823 -0.042 0.000 0.938 116 V HN 0.864 nan 8.190 nan 0.000 0.482 117 L N 3.692 124.889 121.223 -0.043 0.000 2.162 117 L HA 0.520 4.860 4.340 0.000 0.000 0.205 117 L C 1.154 177.993 176.870 -0.051 0.000 1.086 117 L CA 1.346 56.173 54.840 -0.023 0.000 0.778 117 L CB 0.018 42.045 42.059 -0.053 0.000 0.928 117 L HN 1.019 nan 8.230 nan 0.000 0.446 118 A N -1.943 120.806 122.820 -0.118 0.000 2.597 118 A HA 0.533 4.853 4.320 0.000 0.000 0.292 118 A C -1.906 175.600 177.584 -0.130 0.000 1.057 118 A CA -0.627 51.331 52.037 -0.131 0.000 0.674 118 A CB 1.314 20.169 19.000 -0.241 0.000 1.278 118 A HN -0.024 nan 8.150 nan 0.000 0.416 119 c N 1.041 119.575 118.600 -0.109 0.000 2.811 119 c HA 0.900 5.470 4.570 0.000 0.000 0.352 119 c C -0.500 173.536 174.090 -0.091 0.000 1.098 119 c CA 0.687 56.955 56.329 -0.102 0.000 1.295 119 c CB 0.401 42.856 42.510 -0.092 0.000 1.758 119 c HN 2.250 nan 8.230 nan 0.000 0.488 120 A N 5.745 128.514 122.820 -0.084 0.000 2.486 120 A HA 0.880 5.200 4.320 0.000 0.000 0.300 120 A C -1.435 176.111 177.584 -0.062 0.000 1.048 120 A CA -0.433 51.566 52.037 -0.063 0.000 0.696 120 A CB 1.020 19.991 19.000 -0.049 0.000 1.278 120 A HN 0.840 nan 8.150 nan 0.000 0.405 121 I N 1.412 121.952 120.570 -0.051 0.000 2.433 121 I HA 0.632 4.802 4.170 0.000 0.000 0.292 121 I C 0.325 176.413 176.117 -0.048 0.000 1.001 121 I CA -0.492 60.773 61.300 -0.057 0.000 1.119 121 I CB 2.156 40.120 38.000 -0.059 0.000 1.289 121 I HN 0.749 nan 8.210 nan 0.000 0.438 122 A N 3.073 125.857 122.820 -0.061 0.000 2.319 122 A HA 0.640 4.960 4.320 0.000 0.000 0.310 122 A C 0.301 177.814 177.584 -0.118 0.000 1.152 122 A CA -0.385 51.621 52.037 -0.052 0.000 0.783 122 A CB 0.812 19.805 19.000 -0.012 0.000 1.184 122 A HN 0.811 nan 8.150 nan 0.000 0.474 123 T N -1.505 112.904 114.554 -0.240 0.000 3.040 123 T HA 0.204 4.554 4.350 0.000 0.000 0.266 123 T C 0.436 174.875 174.700 -0.435 0.000 1.005 123 T CA 0.504 62.396 62.100 -0.347 0.000 0.906 123 T CB -0.455 68.172 68.868 -0.402 0.000 1.082 123 T HN 0.678 nan 8.240 nan 0.000 0.531 124 H N 1.097 120.163 119.070 -0.006 0.000 2.594 124 H HA 0.697 5.253 4.556 0.000 0.000 0.279 124 H C 1.005 176.328 175.328 -0.009 0.000 1.042 124 H CA -0.195 55.853 56.048 0.000 0.000 1.177 124 H CB 0.388 30.161 29.762 0.019 0.000 1.524 124 H HN 0.514 nan 8.280 nan 0.000 0.537 125 A N 1.752 124.590 122.820 0.030 0.000 2.388 125 A HA 0.393 4.713 4.320 0.000 0.000 0.257 125 A C -0.129 177.429 177.584 -0.044 0.000 1.095 125 A CA -0.515 51.508 52.037 -0.024 0.000 0.791 125 A CB 0.372 19.306 19.000 -0.109 0.000 1.029 125 A HN 0.139 nan 8.150 nan 0.000 0.489 126 K N 2.459 122.825 120.400 -0.057 0.000 2.324 126 K HA 0.541 4.861 4.320 0.000 0.000 0.253 126 K C -1.232 175.308 176.600 -0.101 0.000 0.932 126 K CA -0.334 55.915 56.287 -0.062 0.000 0.799 126 K CB 1.678 34.153 32.500 -0.041 0.000 1.154 126 K HN 0.568 nan 8.250 nan 0.000 0.425 127 I N 3.499 124.022 120.570 -0.080 0.000 2.304 127 I HA 0.320 4.490 4.170 0.000 0.000 0.291 127 I C 0.305 176.384 176.117 -0.064 0.000 1.018 127 I CA -0.380 60.874 61.300 -0.077 0.000 1.260 127 I CB 0.669 38.645 38.000 -0.039 0.000 1.390 127 I HN 0.288 nan 8.210 nan 0.000 0.475 128 R N 4.187 124.634 120.500 -0.089 0.000 2.905 128 R HA 0.761 5.101 4.340 0.000 0.000 0.260 128 R C -1.423 174.884 176.300 0.011 0.000 1.086 128 R CA -1.115 54.958 56.100 -0.045 0.000 0.978 128 R CB 1.835 32.098 30.300 -0.062 0.000 1.215 128 R HN 0.540 nan 8.270 nan 0.000 0.480 129 D N 0.000 120.432 120.400 0.053 0.000 6.856 129 D HA 0.000 4.640 4.640 0.000 0.000 0.175 129 D CA 0.000 54.052 54.000 0.087 0.000 0.868 129 D CB 0.000 40.892 40.800 0.154 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683