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 1rxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIS TGNSARSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AMKEVDIDIS NHTSDLIDND ILKQSDLVVT LSSDADNNCP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 D N 2.109 122.463 120.400 -0.077 0.000 2.493 2 D HA 0.186 4.840 4.640 0.022 0.000 0.240 2 D C 0.150 176.366 176.300 -0.141 0.000 1.142 2 D CA 0.347 54.295 54.000 -0.088 0.000 0.872 2 D CB 0.380 41.134 40.800 -0.077 0.000 1.173 2 D HN 0.543 nan 8.370 nan 0.000 0.467 3 K N 1.366 121.688 120.400 -0.130 0.000 2.436 3 K HA 0.168 4.502 4.320 0.022 0.000 0.275 3 K C 0.157 176.604 176.600 -0.256 0.000 0.999 3 K CA 0.200 56.374 56.287 -0.188 0.000 0.980 3 K CB 0.475 32.918 32.500 -0.096 0.000 0.919 3 K HN 0.531 nan 8.250 nan 0.000 0.484 4 K N 1.452 121.552 120.400 -0.500 0.000 2.210 4 K HA 0.310 4.644 4.320 0.022 0.000 0.236 4 K C -0.690 175.796 176.600 -0.190 0.000 1.016 4 K CA -0.787 55.170 56.287 -0.550 0.000 0.913 4 K CB 1.708 33.462 32.500 -1.243 0.000 1.141 4 K HN 0.488 nan 8.250 nan 0.000 0.462 5 T N 1.219 115.810 114.554 0.061 0.000 2.841 5 T HA 0.433 4.796 4.350 0.022 0.000 0.285 5 T C -0.943 174.027 174.700 0.450 0.000 0.991 5 T CA -0.590 61.693 62.100 0.305 0.000 0.966 5 T CB 0.692 69.660 68.868 0.165 0.000 0.962 5 T HN 0.418 nan 8.240 nan 0.000 0.438 6 I N 3.402 124.213 120.570 0.403 0.000 2.465 6 I HA 0.531 4.714 4.170 0.022 0.000 0.291 6 I C -1.573 174.504 176.117 -0.067 0.000 1.014 6 I CA -1.175 60.133 61.300 0.013 0.000 1.093 6 I CB 1.615 39.356 38.000 -0.431 0.000 1.267 6 I HN 0.724 nan 8.210 nan 0.000 0.431 7 Y N 7.452 127.562 120.300 -0.316 0.000 2.338 7 Y HA 0.432 4.997 4.550 0.025 0.000 0.328 7 Y C -1.247 174.442 175.900 -0.351 0.000 0.965 7 Y CA -1.092 56.892 58.100 -0.193 0.000 1.208 7 Y CB 1.202 39.612 38.460 -0.083 0.000 1.132 7 Y HN 0.444 nan 8.280 nan 0.000 0.469 8 F N 6.645 126.688 119.950 0.157 0.000 2.424 8 F HA 0.412 4.950 4.527 0.017 0.000 0.356 8 F C -0.100 175.645 175.800 -0.091 0.000 1.110 8 F CA -0.346 57.622 58.000 -0.053 0.000 1.161 8 F CB 0.680 39.654 39.000 -0.044 0.000 1.115 8 F HN 0.238 nan 8.300 nan 0.000 0.507 9 I N 2.617 123.185 120.570 -0.004 0.000 2.465 9 I HA 0.409 4.592 4.170 0.022 0.000 0.291 9 I C -0.123 175.996 176.117 0.004 0.000 1.014 9 I CA -0.349 60.900 61.300 -0.085 0.000 1.093 9 I CB 2.020 39.889 38.000 -0.218 0.000 1.267 9 I HN 0.531 nan 8.210 nan 0.000 0.431 10 S N 2.252 117.961 115.700 0.016 0.000 2.851 10 S HA 0.414 4.897 4.470 0.022 0.000 0.317 10 S C 0.954 175.567 174.600 0.022 0.000 1.144 10 S CA -0.306 57.921 58.200 0.044 0.000 0.862 10 S CB 1.784 65.022 63.200 0.063 0.000 1.259 10 S HN 0.664 nan 8.310 nan 0.000 0.564 11 T N 1.177 115.751 114.554 0.034 0.000 2.684 11 T HA 0.151 4.514 4.350 0.022 0.000 0.267 11 T C 0.869 175.571 174.700 0.003 0.000 1.036 11 T CA 1.487 63.598 62.100 0.017 0.000 1.148 11 T CB -0.731 68.155 68.868 0.030 0.000 0.863 11 T HN 0.739 nan 8.240 nan 0.000 0.436 12 G N -0.302 108.511 108.800 0.022 0.000 3.013 12 G HA2 0.512 4.486 3.960 0.022 0.000 0.278 12 G HA3 0.512 4.486 3.960 0.022 0.000 0.278 12 G C -0.682 174.241 174.900 0.038 0.000 1.353 12 G CA -0.713 44.398 45.100 0.019 0.000 1.043 12 G HN 0.294 nan 8.290 nan 0.000 0.523 13 N N -0.423 118.308 118.700 0.052 0.000 2.660 13 N HA 0.249 5.002 4.740 0.022 0.000 0.316 13 N C 0.383 175.948 175.510 0.092 0.000 1.774 13 N CA -0.325 52.769 53.050 0.073 0.000 0.946 13 N CB 0.509 39.041 38.487 0.076 0.000 1.322 13 N HN 0.249 nan 8.380 nan 0.000 0.492 14 S N -0.799 114.958 115.700 0.094 0.000 2.599 14 S HA 0.284 4.768 4.470 0.022 0.000 0.236 14 S C 1.093 175.764 174.600 0.119 0.000 1.077 14 S CA 0.228 58.495 58.200 0.112 0.000 0.906 14 S CB 0.823 64.101 63.200 0.130 0.000 0.804 14 S HN 0.512 nan 8.310 nan 0.000 0.497 15 A N 1.525 124.408 122.820 0.105 0.000 1.807 15 A HA 0.410 4.743 4.320 0.022 0.000 0.178 15 A C 1.545 179.151 177.584 0.037 0.000 2.008 15 A CA -0.050 52.053 52.037 0.110 0.000 1.178 15 A CB -0.354 18.730 19.000 0.140 0.000 0.966 15 A HN 0.150 nan 8.150 nan 0.000 0.653 16 R N 1.283 121.782 120.500 -0.002 0.000 2.094 16 R HA -0.170 4.183 4.340 0.022 0.000 0.239 16 R C 2.504 178.756 176.300 -0.079 0.000 1.137 16 R CA 2.308 58.371 56.100 -0.062 0.000 0.943 16 R CB -0.505 29.782 30.300 -0.020 0.000 0.850 16 R HN 0.671 nan 8.270 nan 0.000 0.433 17 S N 0.516 116.210 115.700 -0.011 0.000 2.402 17 S HA -0.132 4.351 4.470 0.022 0.000 0.229 17 S C 1.885 176.493 174.600 0.014 0.000 1.021 17 S CA 0.712 58.916 58.200 0.007 0.000 0.974 17 S CB -0.104 63.142 63.200 0.078 0.000 0.800 17 S HN 0.226 nan 8.310 nan 0.000 0.484 18 Q N 0.990 120.821 119.800 0.051 0.000 2.083 18 Q HA 0.161 4.514 4.340 0.022 0.000 0.198 18 Q C 2.300 178.318 176.000 0.030 0.000 0.969 18 Q CA 1.177 57.050 55.803 0.116 0.000 0.838 18 Q CB -0.464 28.340 28.738 0.110 0.000 0.900 18 Q HN 0.638 nan 8.270 nan 0.000 0.436 19 M N -0.126 119.443 119.600 -0.052 0.000 2.175 19 M HA -0.083 4.410 4.480 0.022 0.000 0.264 19 M C 2.240 178.474 176.300 -0.110 0.000 1.063 19 M CA 1.318 56.547 55.300 -0.118 0.000 1.119 19 M CB -0.350 32.211 32.600 -0.066 0.000 1.377 19 M HN 0.129 nan 8.290 nan 0.000 0.415 20 A N 0.267 122.953 122.820 -0.224 0.000 1.902 20 A HA -0.214 4.119 4.320 0.022 0.000 0.217 20 A C 1.989 179.310 177.584 -0.439 0.000 1.181 20 A CA 1.957 53.659 52.037 -0.559 0.000 0.623 20 A CB -0.749 17.535 19.000 -1.194 0.000 0.818 20 A HN 0.572 nan 8.150 nan 0.000 0.443 21 E N -0.459 119.647 120.200 -0.156 0.000 2.077 21 E HA -0.107 4.256 4.350 0.022 0.000 0.193 21 E C 2.054 178.717 176.600 0.105 0.000 0.989 21 E CA 1.085 57.523 56.400 0.064 0.000 0.800 21 E CB -0.445 29.295 29.700 0.066 0.000 0.746 21 E HN 0.492 nan 8.360 nan 0.000 0.452 22 G N 0.341 109.207 108.800 0.110 0.000 2.433 22 G HA2 -0.272 3.701 3.960 0.022 0.000 0.216 22 G HA3 -0.272 3.701 3.960 0.022 0.000 0.216 22 G C 1.160 176.029 174.900 -0.053 0.000 1.186 22 G CA 0.754 45.849 45.100 -0.008 0.000 0.779 22 G HN 0.408 nan 8.290 nan 0.000 0.543 23 W N 0.829 122.106 121.300 -0.039 0.000 2.358 23 W HA 0.073 4.740 4.660 0.013 0.000 0.303 23 W C 2.839 179.362 176.519 0.007 0.000 1.208 23 W CA 0.535 57.857 57.345 -0.038 0.000 1.274 23 W CB -0.248 29.156 29.460 -0.094 0.000 1.138 23 W HN 0.245 nan 8.180 nan 0.000 0.515 24 G N 0.678 109.630 108.800 0.253 0.000 2.446 24 G HA2 -0.280 3.693 3.960 0.022 0.000 0.217 24 G HA3 -0.280 3.693 3.960 0.022 0.000 0.217 24 G C 1.389 176.408 174.900 0.199 0.000 1.168 24 G CA 1.163 46.412 45.100 0.249 0.000 0.771 24 G HN 0.209 nan 8.290 nan 0.000 0.551 25 K N -0.004 120.486 120.400 0.150 0.000 2.147 25 K HA -0.057 4.277 4.320 0.022 0.000 0.205 25 K C 2.367 179.041 176.600 0.124 0.000 1.049 25 K CA 1.263 57.616 56.287 0.110 0.000 0.936 25 K CB -0.023 32.514 32.500 0.062 0.000 0.722 25 K HN 0.291 nan 8.250 nan 0.000 0.446 26 E N 1.232 121.518 120.200 0.145 0.000 2.046 26 E HA -0.062 4.301 4.350 0.022 0.000 0.190 26 E C 1.663 178.369 176.600 0.177 0.000 0.982 26 E CA 1.127 57.619 56.400 0.153 0.000 0.800 26 E CB 0.048 29.855 29.700 0.177 0.000 0.756 26 E HN 0.231 nan 8.360 nan 0.000 0.449 27 I N -0.355 120.343 120.570 0.213 0.000 2.585 27 I HA -0.066 4.117 4.170 0.022 0.000 0.254 27 I C 1.557 177.781 176.117 0.178 0.000 1.129 27 I CA 0.604 62.013 61.300 0.181 0.000 1.455 27 I CB 0.125 38.227 38.000 0.172 0.000 1.111 27 I HN 0.065 nan 8.210 nan 0.000 0.433 28 L N 0.147 121.490 121.223 0.199 0.000 2.693 28 L HA 0.295 4.648 4.340 0.022 0.000 0.235 28 L C 2.327 179.384 176.870 0.311 0.000 1.127 28 L CA 0.068 55.060 54.840 0.254 0.000 0.914 28 L CB -0.296 41.842 42.059 0.132 0.000 1.193 28 L HN 0.170 nan 8.230 nan 0.000 0.502 29 G N 0.664 109.592 108.800 0.214 0.000 2.503 29 G HA2 -0.314 3.659 3.960 0.022 0.000 0.221 29 G HA3 -0.314 3.659 3.960 0.022 0.000 0.221 29 G C 1.418 176.414 174.900 0.161 0.000 1.131 29 G CA 1.286 46.489 45.100 0.171 0.000 0.756 29 G HN 0.356 nan 8.290 nan 0.000 0.572 30 E N -0.324 119.972 120.200 0.160 0.000 2.077 30 E HA 0.017 4.380 4.350 0.022 0.000 0.193 30 E C 2.556 179.221 176.600 0.108 0.000 0.989 30 E CA 1.019 57.490 56.400 0.118 0.000 0.800 30 E CB -0.586 29.178 29.700 0.106 0.000 0.746 30 E HN 0.547 nan 8.360 nan 0.000 0.452 31 G N -1.793 107.113 108.800 0.176 0.000 3.324 31 G HA2 0.310 4.283 3.960 0.022 0.000 0.251 31 G HA3 0.310 4.283 3.960 0.022 0.000 0.251 31 G C -0.539 174.275 174.900 -0.144 0.000 1.072 31 G CA -0.459 44.654 45.100 0.022 0.000 0.787 31 G HN 0.201 nan 8.290 nan 0.000 0.537 32 W N 0.219 121.562 121.300 0.072 0.000 3.138 32 W HA 0.475 5.156 4.660 0.034 0.000 0.331 32 W C -0.748 175.787 176.519 0.026 0.000 1.166 32 W CA -1.075 56.312 57.345 0.071 0.000 1.212 32 W CB 1.052 30.582 29.460 0.116 0.000 1.399 32 W HN -0.234 nan 8.180 nan 0.000 0.514 33 N N 1.610 120.459 118.700 0.247 0.000 2.455 33 N HA 0.486 5.239 4.740 0.022 0.000 0.280 33 N C -1.211 174.325 175.510 0.043 0.000 1.055 33 N CA -0.268 52.828 53.050 0.076 0.000 0.961 33 N CB 1.929 40.522 38.487 0.175 0.000 1.121 33 N HN 0.118 nan 8.380 nan 0.000 0.476 34 V N 3.429 123.197 119.914 -0.243 0.000 2.487 34 V HA 0.474 4.607 4.120 0.022 0.000 0.298 34 V C -0.978 174.830 176.094 -0.476 0.000 1.028 34 V CA -0.618 61.590 62.300 -0.155 0.000 0.860 34 V CB 0.560 32.405 31.823 0.037 0.000 0.991 34 V HN 0.519 nan 8.190 nan 0.000 0.427 35 Y N 1.536 121.853 120.300 0.028 0.000 2.605 35 Y HA 0.785 5.349 4.550 0.023 0.000 0.343 35 Y C 0.328 176.395 175.900 0.278 0.000 1.036 35 Y CA -0.815 57.285 58.100 -0.001 0.000 1.065 35 Y CB 2.484 40.732 38.460 -0.354 0.000 1.288 35 Y HN 0.670 nan 8.280 nan 0.000 0.481 36 S N 0.420 116.406 115.700 0.477 0.000 2.588 36 S HA 1.001 5.484 4.470 0.022 0.000 0.275 36 S C -1.184 173.647 174.600 0.385 0.000 1.130 36 S CA -0.431 58.035 58.200 0.443 0.000 0.855 36 S CB 2.212 65.574 63.200 0.269 0.000 1.116 36 S HN 1.329 nan 8.310 nan 0.000 0.472 37 A N 0.427 123.356 122.820 0.181 0.000 2.599 37 A HA 0.975 5.308 4.320 0.022 0.000 0.290 37 A C -0.254 177.327 177.584 -0.005 0.000 1.101 37 A CA -0.453 51.628 52.037 0.073 0.000 0.674 37 A CB 0.910 19.900 19.000 -0.016 0.000 1.277 37 A HN 1.851 nan 8.150 nan 0.000 0.419 38 G N -0.757 108.037 108.800 -0.011 0.000 2.574 38 G HA2 0.525 4.499 3.960 0.022 0.000 0.299 38 G HA3 0.525 4.499 3.960 0.022 0.000 0.299 38 G C 0.216 175.087 174.900 -0.048 0.000 1.298 38 G CA -0.529 44.557 45.100 -0.023 0.000 0.952 38 G HN 0.442 nan 8.290 nan 0.000 0.477 39 I N -0.370 120.171 120.570 -0.049 0.000 2.493 39 I HA 0.038 4.221 4.170 0.022 0.000 0.254 39 I C 1.097 177.176 176.117 -0.064 0.000 1.160 39 I CA 1.247 62.514 61.300 -0.054 0.000 1.445 39 I CB -0.841 37.133 38.000 -0.044 0.000 1.086 39 I HN 0.489 nan 8.210 nan 0.000 0.433 40 E N -0.664 119.489 120.200 -0.079 0.000 2.359 40 E HA 0.407 4.770 4.350 0.022 0.000 0.266 40 E C -0.561 175.951 176.600 -0.147 0.000 0.920 40 E CA -0.472 55.840 56.400 -0.146 0.000 0.788 40 E CB 2.409 31.988 29.700 -0.202 0.000 1.279 40 E HN -0.175 nan 8.360 nan 0.000 0.438 41 T N 0.297 114.720 114.554 -0.219 0.000 2.881 41 T HA 0.374 4.737 4.350 0.022 0.000 0.291 41 T C -1.304 173.333 174.700 -0.105 0.000 0.990 41 T CA -0.430 61.608 62.100 -0.103 0.000 0.976 41 T CB 0.328 69.182 68.868 -0.024 0.000 0.970 41 T HN 0.591 nan 8.240 nan 0.000 0.438 42 H N 2.685 121.779 119.070 0.040 0.000 2.947 42 H HA 0.434 5.003 4.556 0.022 0.000 0.222 42 H C 0.733 176.087 175.328 0.042 0.000 1.414 42 H CA -0.333 55.738 56.048 0.038 0.000 1.224 42 H CB 0.502 30.287 29.762 0.038 0.000 2.100 42 H HN 1.187 nan 8.280 nan 0.000 0.524 43 G N 0.654 109.548 108.800 0.157 0.000 2.870 43 G HA2 -0.257 3.717 3.960 0.022 0.000 0.685 43 G HA3 -0.257 3.717 3.960 0.022 0.000 0.685 43 G C -0.275 174.684 174.900 0.098 0.000 1.556 43 G CA -0.435 44.727 45.100 0.104 0.000 1.042 43 G HN 0.253 nan 8.290 nan 0.000 0.592 44 V N 3.063 123.023 119.914 0.078 0.000 2.508 44 V HA 0.153 4.287 4.120 0.022 0.000 0.281 44 V C 1.110 177.240 176.094 0.059 0.000 1.041 44 V CA -0.502 61.841 62.300 0.072 0.000 1.016 44 V CB 1.406 33.263 31.823 0.056 0.000 0.984 44 V HN 0.830 nan 8.190 nan 0.000 0.478 45 N N 6.725 125.475 118.700 0.082 0.000 2.452 45 N HA 0.099 4.853 4.740 0.022 0.000 0.266 45 N C -1.656 173.861 175.510 0.013 0.000 1.209 45 N CA -1.432 51.664 53.050 0.077 0.000 0.929 45 N CB 1.742 40.338 38.487 0.182 0.000 1.063 45 N HN 0.305 nan 8.380 nan 0.000 0.472 46 P HA -0.131 nan 4.420 nan 0.000 0.217 46 P C 0.758 177.988 177.300 -0.117 0.000 1.148 46 P CA 1.458 64.514 63.100 -0.073 0.000 0.828 46 P CB 0.339 31.989 31.700 -0.083 0.000 0.783 47 K N -0.875 119.398 120.400 -0.211 0.000 2.217 47 K HA 0.027 4.361 4.320 0.022 0.000 0.202 47 K C 2.034 178.566 176.600 -0.113 0.000 1.051 47 K CA 1.165 57.250 56.287 -0.337 0.000 0.952 47 K CB -0.398 31.477 32.500 -1.041 0.000 0.736 47 K HN 0.081 nan 8.250 nan 0.000 0.453 48 A N 1.545 124.372 122.820 0.011 0.000 1.929 48 A HA -0.081 4.253 4.320 0.022 0.000 0.216 48 A C 2.064 179.665 177.584 0.029 0.000 1.176 48 A CA 0.941 53.066 52.037 0.146 0.000 0.628 48 A CB -0.416 18.683 19.000 0.165 0.000 0.816 48 A HN 0.124 nan 8.150 nan 0.000 0.444 49 I N -0.568 119.989 120.570 -0.022 0.000 2.179 49 I HA -0.232 3.951 4.170 0.022 0.000 0.242 49 I C 2.558 178.649 176.117 -0.043 0.000 1.088 49 I CA 1.824 63.081 61.300 -0.072 0.000 1.357 49 I CB -0.290 37.663 38.000 -0.079 0.000 1.051 49 I HN 0.367 nan 8.210 nan 0.000 0.409 50 E N 1.530 121.730 120.200 -0.001 0.000 2.106 50 E HA -0.177 4.186 4.350 0.022 0.000 0.192 50 E C 2.101 178.837 176.600 0.226 0.000 0.984 50 E CA 1.608 58.034 56.400 0.043 0.000 0.806 50 E CB -0.180 29.475 29.700 -0.076 0.000 0.750 50 E HN 0.399 nan 8.360 nan 0.000 0.458 51 A N 0.460 123.473 122.820 0.320 0.000 1.908 51 A HA -0.190 4.143 4.320 0.022 0.000 0.218 51 A C 2.128 179.736 177.584 0.039 0.000 1.181 51 A CA 2.056 54.225 52.037 0.220 0.000 0.627 51 A CB -0.474 18.573 19.000 0.079 0.000 0.818 51 A HN 0.286 nan 8.150 nan 0.000 0.445 52 M N -0.601 118.960 119.600 -0.065 0.000 2.200 52 M HA -0.030 4.463 4.480 0.022 0.000 0.265 52 M C 2.026 178.228 176.300 -0.164 0.000 1.066 52 M CA 1.622 56.786 55.300 -0.226 0.000 1.127 52 M CB -1.175 31.231 32.600 -0.324 0.000 1.379 52 M HN 0.553 nan 8.290 nan 0.000 0.420 53 K N 0.837 121.186 120.400 -0.085 0.000 2.103 53 K HA -0.214 4.120 4.320 0.022 0.000 0.207 53 K C 1.878 178.465 176.600 -0.021 0.000 1.048 53 K CA 1.580 57.830 56.287 -0.061 0.000 0.930 53 K CB -0.050 32.424 32.500 -0.044 0.000 0.716 53 K HN 0.362 nan 8.250 nan 0.000 0.444 54 E N 0.422 120.643 120.200 0.035 0.000 2.204 54 E HA -0.136 4.227 4.350 0.022 0.000 0.195 54 E C 1.045 177.673 176.600 0.046 0.000 0.990 54 E CA 1.291 57.736 56.400 0.075 0.000 0.821 54 E CB 0.215 30.020 29.700 0.175 0.000 0.750 54 E HN 0.290 nan 8.360 nan 0.000 0.477 55 V N -2.089 117.826 119.914 0.001 0.000 3.099 55 V HA 0.182 4.316 4.120 0.022 0.000 0.356 55 V C -0.439 175.631 176.094 -0.040 0.000 1.364 55 V CA -0.010 62.298 62.300 0.013 0.000 1.229 55 V CB -0.026 31.831 31.823 0.058 0.000 1.227 55 V HN 0.091 nan 8.190 nan 0.000 0.493 56 D N 0.745 121.118 120.400 -0.045 0.000 2.772 56 D HA -0.179 4.474 4.640 0.022 0.000 0.233 56 D C -0.042 176.201 176.300 -0.094 0.000 1.143 56 D CA 1.062 55.032 54.000 -0.049 0.000 0.700 56 D CB -0.893 39.901 40.800 -0.010 0.000 1.076 56 D HN 0.591 nan 8.370 nan 0.000 0.430 57 I N 0.772 121.241 120.570 -0.169 0.000 2.418 57 I HA 0.152 4.335 4.170 0.022 0.000 0.287 57 I C 0.061 176.059 176.117 -0.198 0.000 1.008 57 I CA -0.812 60.357 61.300 -0.219 0.000 1.104 57 I CB 1.979 39.727 38.000 -0.420 0.000 1.264 57 I HN -0.250 nan 8.210 nan 0.000 0.438 58 D N 7.418 127.730 120.400 -0.146 0.000 2.359 58 D HA 0.311 4.965 4.640 0.022 0.000 0.230 58 D C 0.438 176.617 176.300 -0.201 0.000 1.118 58 D CA -0.324 53.591 54.000 -0.141 0.000 0.844 58 D CB 0.893 41.645 40.800 -0.081 0.000 1.059 58 D HN 0.545 nan 8.370 nan 0.000 0.493 59 I N 1.036 121.409 120.570 -0.329 0.000 3.936 59 I HA 0.196 4.379 4.170 0.022 0.000 0.330 59 I C 1.113 176.977 176.117 -0.421 0.000 1.509 59 I CA -0.387 60.489 61.300 -0.706 0.000 1.126 59 I CB 0.284 37.675 38.000 -1.014 0.000 1.115 59 I HN 0.210 nan 8.210 nan 0.000 0.424 60 S N 0.397 115.982 115.700 -0.191 0.000 2.469 60 S HA -0.137 4.347 4.470 0.022 0.000 0.238 60 S C 1.561 176.145 174.600 -0.027 0.000 0.998 60 S CA 1.416 59.560 58.200 -0.094 0.000 0.957 60 S CB -1.167 61.994 63.200 -0.066 0.000 0.764 60 S HN 0.713 nan 8.310 nan 0.000 0.514 61 N N 0.179 118.889 118.700 0.016 0.000 2.280 61 N HA 0.164 4.917 4.740 0.022 0.000 0.192 61 N C 0.426 176.043 175.510 0.179 0.000 1.109 61 N CA -0.254 52.847 53.050 0.085 0.000 0.855 61 N CB -0.716 37.819 38.487 0.082 0.000 0.974 61 N HN 0.755 nan 8.380 nan 0.000 0.482 62 H N 0.171 119.242 119.070 0.001 0.000 2.679 62 H HA 0.307 4.876 4.556 0.022 0.000 0.369 62 H C 0.345 175.690 175.328 0.028 0.000 1.178 62 H CA 0.341 56.398 56.048 0.015 0.000 1.419 62 H CB 1.119 30.888 29.762 0.012 0.000 1.458 62 H HN 0.476 nan 8.280 nan 0.000 0.605 63 T N -1.319 113.329 114.554 0.157 0.000 2.924 63 T HA 0.278 4.641 4.350 0.022 0.000 0.291 63 T C -0.087 174.679 174.700 0.110 0.000 1.045 63 T CA -1.128 61.037 62.100 0.108 0.000 1.015 63 T CB 1.886 70.802 68.868 0.079 0.000 1.103 63 T HN 0.429 nan 8.240 nan 0.000 0.496 64 S N 1.239 116.995 115.700 0.094 0.000 2.422 64 S HA 0.439 4.922 4.470 0.022 0.000 0.298 64 S C -1.163 173.483 174.600 0.077 0.000 1.118 64 S CA -0.670 57.584 58.200 0.091 0.000 1.083 64 S CB -0.445 62.807 63.200 0.088 0.000 0.971 64 S HN 0.679 nan 8.310 nan 0.000 0.478 65 D N 3.651 124.100 120.400 0.082 0.000 2.527 65 D HA 0.381 5.035 4.640 0.022 0.000 0.233 65 D C -0.103 176.232 176.300 0.058 0.000 1.063 65 D CA -0.511 53.534 54.000 0.074 0.000 0.880 65 D CB 1.550 42.410 40.800 0.100 0.000 1.457 65 D HN 0.390 nan 8.370 nan 0.000 0.475 66 L N 0.512 121.758 121.223 0.039 0.000 2.479 66 L HA 0.385 4.738 4.340 0.022 0.000 0.249 66 L C 0.727 177.619 176.870 0.037 0.000 1.178 66 L CA -0.855 53.993 54.840 0.014 0.000 0.811 66 L CB 0.522 42.582 42.059 0.001 0.000 1.187 66 L HN 0.208 nan 8.230 nan 0.000 0.480 67 I N 1.080 121.649 120.570 -0.002 0.000 2.668 67 I HA -0.072 4.112 4.170 0.022 0.000 0.285 67 I C 0.003 176.171 176.117 0.084 0.000 1.168 67 I CA 0.309 61.614 61.300 0.009 0.000 1.424 67 I CB 0.235 38.181 38.000 -0.089 0.000 1.377 67 I HN 0.467 nan 8.210 nan 0.000 0.560 68 D N 6.193 126.709 120.400 0.192 0.000 2.359 68 D HA 0.054 4.707 4.640 0.022 0.000 0.230 68 D C 0.768 177.120 176.300 0.087 0.000 1.118 68 D CA -0.071 53.985 54.000 0.094 0.000 0.844 68 D CB 0.656 41.473 40.800 0.029 0.000 1.059 68 D HN 0.523 nan 8.370 nan 0.000 0.493 69 N N 3.140 121.863 118.700 0.038 0.000 2.149 69 N HA -0.177 4.576 4.740 0.022 0.000 0.188 69 N C 0.634 176.144 175.510 -0.001 0.000 1.019 69 N CA 0.754 53.819 53.050 0.025 0.000 0.857 69 N CB 0.327 38.818 38.487 0.007 0.000 0.997 69 N HN 0.443 nan 8.380 nan 0.000 0.426 70 D N 0.800 121.181 120.400 -0.031 0.000 2.097 70 D HA -0.135 4.518 4.640 0.022 0.000 0.195 70 D C 2.013 178.246 176.300 -0.113 0.000 0.989 70 D CA 0.911 54.873 54.000 -0.063 0.000 0.827 70 D CB -0.141 40.616 40.800 -0.072 0.000 0.966 70 D HN 0.432 nan 8.370 nan 0.000 0.456 71 I N 0.518 120.975 120.570 -0.188 0.000 2.252 71 I HA -0.220 3.963 4.170 0.022 0.000 0.245 71 I C 2.464 178.462 176.117 -0.199 0.000 1.102 71 I CA 0.314 61.386 61.300 -0.381 0.000 1.385 71 I CB -0.135 37.386 38.000 -0.799 0.000 1.064 71 I HN -0.027 nan 8.210 nan 0.000 0.414 72 L N 1.936 123.187 121.223 0.048 0.000 1.990 72 L HA -0.272 4.082 4.340 0.022 0.000 0.213 72 L C 2.805 179.711 176.870 0.061 0.000 1.072 72 L CA 2.873 57.825 54.840 0.187 0.000 0.755 72 L CB -0.999 41.160 42.059 0.166 0.000 0.889 72 L HN 0.192 nan 8.230 nan 0.000 0.432 73 K N -0.929 119.481 120.400 0.016 0.000 2.280 73 K HA -0.145 4.188 4.320 0.022 0.000 0.202 73 K C 1.888 178.482 176.600 -0.011 0.000 1.047 73 K CA 1.898 58.185 56.287 0.001 0.000 0.942 73 K CB -0.837 31.658 32.500 -0.008 0.000 0.739 73 K HN 0.752 nan 8.250 nan 0.000 0.457 74 Q N 0.321 120.100 119.800 -0.035 0.000 2.319 74 Q HA 0.168 4.521 4.340 0.022 0.000 0.202 74 Q C -0.154 175.830 176.000 -0.026 0.000 0.896 74 Q CA -0.305 55.473 55.803 -0.041 0.000 0.942 74 Q CB 0.655 29.350 28.738 -0.072 0.000 1.083 74 Q HN 0.406 nan 8.270 nan 0.000 0.510 75 S N 1.043 116.741 115.700 -0.002 0.000 2.565 75 S HA 0.062 4.545 4.470 0.022 0.000 0.274 75 S C 0.429 175.070 174.600 0.068 0.000 1.309 75 S CA -0.416 57.810 58.200 0.044 0.000 1.043 75 S CB 0.932 64.189 63.200 0.094 0.000 0.939 75 S HN 0.204 nan 8.310 nan 0.000 0.504 76 D N 0.261 120.729 120.400 0.114 0.000 2.240 76 D HA 0.117 4.770 4.640 0.022 0.000 0.206 76 D C -0.006 176.392 176.300 0.164 0.000 0.963 76 D CA 0.710 54.788 54.000 0.129 0.000 0.863 76 D CB 0.246 41.128 40.800 0.138 0.000 0.973 76 D HN 0.206 nan 8.370 nan 0.000 0.501 77 L N 0.787 122.115 121.223 0.175 0.000 2.464 77 L HA 0.338 4.692 4.340 0.022 0.000 0.266 77 L C -1.514 175.314 176.870 -0.070 0.000 0.965 77 L CA -0.678 54.201 54.840 0.066 0.000 0.833 77 L CB 2.420 44.529 42.059 0.084 0.000 1.296 77 L HN -0.365 nan 8.230 nan 0.000 0.405 78 V N 5.377 125.225 119.914 -0.111 0.000 2.417 78 V HA 0.610 4.744 4.120 0.022 0.000 0.291 78 V C -0.601 175.309 176.094 -0.306 0.000 1.024 78 V CA -0.616 61.580 62.300 -0.173 0.000 0.861 78 V CB 1.900 33.663 31.823 -0.101 0.000 0.985 78 V HN 0.530 nan 8.190 nan 0.000 0.436 79 V N 4.341 123.975 119.914 -0.466 0.000 2.378 79 V HA 0.440 4.573 4.120 0.022 0.000 0.288 79 V C 0.348 176.276 176.094 -0.276 0.000 1.016 79 V CA -0.529 61.423 62.300 -0.581 0.000 0.840 79 V CB 2.089 33.252 31.823 -1.100 0.000 0.994 79 V HN 1.005 nan 8.190 nan 0.000 0.431 80 T N 3.150 117.620 114.554 -0.139 0.000 2.845 80 T HA 0.621 4.984 4.350 0.022 0.000 0.288 80 T C 0.509 175.266 174.700 0.094 0.000 0.980 80 T CA -0.533 61.592 62.100 0.042 0.000 1.071 80 T CB 1.267 70.224 68.868 0.148 0.000 0.941 80 T HN 0.375 nan 8.240 nan 0.000 0.487 81 L N 1.845 123.153 121.223 0.142 0.000 2.693 81 L HA 0.295 4.648 4.340 0.022 0.000 0.235 81 L C 0.943 177.944 176.870 0.218 0.000 1.127 81 L CA -0.344 54.620 54.840 0.208 0.000 0.914 81 L CB -0.009 42.192 42.059 0.238 0.000 1.193 81 L HN 0.921 nan 8.230 nan 0.000 0.502 82 S N -2.649 113.210 115.700 0.265 0.000 2.579 82 S HA 0.260 4.743 4.470 0.022 0.000 0.272 82 S C 0.718 175.476 174.600 0.263 0.000 1.141 82 S CA -0.059 58.291 58.200 0.249 0.000 0.843 82 S CB 1.612 64.890 63.200 0.130 0.000 1.122 82 S HN 0.081 nan 8.310 nan 0.000 0.468 83 S N 0.141 115.919 115.700 0.130 0.000 2.383 83 S HA -0.176 4.307 4.470 0.022 0.000 0.227 83 S C 1.346 175.917 174.600 -0.048 0.000 1.026 83 S CA 1.430 59.597 58.200 -0.054 0.000 0.981 83 S CB -0.816 62.356 63.200 -0.046 0.000 0.818 83 S HN 0.815 nan 8.310 nan 0.000 0.472 84 D N 2.165 122.564 120.400 -0.000 0.000 2.117 84 D HA -0.082 4.571 4.640 0.022 0.000 0.197 84 D C 2.086 178.376 176.300 -0.016 0.000 0.987 84 D CA 1.419 55.413 54.000 -0.010 0.000 0.829 84 D CB -0.345 40.457 40.800 0.004 0.000 0.961 84 D HN 0.499 nan 8.370 nan 0.000 0.460 85 A N 0.703 123.527 122.820 0.006 0.000 1.898 85 A HA -0.193 4.140 4.320 0.022 0.000 0.216 85 A C 2.033 179.602 177.584 -0.025 0.000 1.181 85 A CA 1.865 53.899 52.037 -0.005 0.000 0.620 85 A CB -0.610 18.405 19.000 0.025 0.000 0.819 85 A HN 0.241 nan 8.150 nan 0.000 0.442 86 D N 0.203 120.583 120.400 -0.035 0.000 2.104 86 D HA -0.153 4.500 4.640 0.022 0.000 0.194 86 D C 1.618 177.863 176.300 -0.093 0.000 0.994 86 D CA 1.571 55.512 54.000 -0.097 0.000 0.830 86 D CB -0.234 40.371 40.800 -0.325 0.000 0.959 86 D HN 0.396 nan 8.370 nan 0.000 0.452 87 N N 0.083 118.731 118.700 -0.087 0.000 2.300 87 N HA -0.050 4.704 4.740 0.022 0.000 0.179 87 N C 1.128 176.609 175.510 -0.049 0.000 1.016 87 N CA 0.514 53.524 53.050 -0.066 0.000 0.876 87 N CB -0.229 38.222 38.487 -0.060 0.000 0.979 87 N HN 0.280 nan 8.380 nan 0.000 0.432 88 N N 0.459 119.132 118.700 -0.045 0.000 2.336 88 N HA -0.018 4.735 4.740 0.022 0.000 0.189 88 N C 0.244 175.725 175.510 -0.047 0.000 1.113 88 N CA -0.066 52.960 53.050 -0.041 0.000 0.858 88 N CB 0.214 38.679 38.487 -0.036 0.000 0.970 88 N HN 0.123 nan 8.380 nan 0.000 0.471 89 C N 3.190 122.457 119.300 -0.054 0.000 2.634 89 C HA 0.186 4.659 4.460 0.022 0.000 0.418 89 C C -1.810 173.149 174.990 -0.052 0.000 1.373 89 C CA -1.166 57.813 59.018 -0.065 0.000 1.756 89 C CB -0.292 27.406 27.740 -0.070 0.000 2.589 89 C HN 0.237 nan 8.230 nan 0.000 0.602 90 P HA 0.157 nan 4.420 nan 0.000 0.269 90 P C -0.502 176.780 177.300 -0.030 0.000 1.215 90 P CA -0.089 62.989 63.100 -0.036 0.000 0.780 90 P CB 0.262 31.942 31.700 -0.034 0.000 0.898 91 I N 1.914 122.470 120.570 -0.022 0.000 2.662 91 I HA -0.058 4.125 4.170 0.022 0.000 0.285 91 I C 0.405 176.514 176.117 -0.013 0.000 1.161 91 I CA 0.828 62.118 61.300 -0.016 0.000 1.415 91 I CB -0.701 37.291 38.000 -0.012 0.000 1.385 91 I HN 0.110 nan 8.210 nan 0.000 0.552 92 L N 8.553 129.770 121.223 -0.011 0.000 2.326 92 L HA 0.408 4.762 4.340 0.022 0.000 0.278 92 L C -1.883 174.988 176.870 0.001 0.000 1.092 92 L CA -1.830 53.007 54.840 -0.004 0.000 0.810 92 L CB 0.202 42.259 42.059 -0.004 0.000 1.153 92 L HN 0.399 nan 8.230 nan 0.000 0.439 93 P HA 0.072 nan 4.420 nan 0.000 0.269 93 P C -2.038 175.267 177.300 0.008 0.000 1.217 93 P CA -0.877 62.225 63.100 0.004 0.000 0.783 93 P CB 0.088 31.791 31.700 0.004 0.000 0.898 94 P HA -0.197 nan 4.420 nan 0.000 0.220 94 P C 0.889 178.198 177.300 0.016 0.000 1.144 94 P CA 1.266 64.373 63.100 0.012 0.000 0.800 94 P CB -0.300 31.405 31.700 0.009 0.000 0.772 95 N N -1.038 117.670 118.700 0.014 0.000 2.467 95 N HA -0.019 4.735 4.740 0.022 0.000 0.184 95 N C -0.118 175.408 175.510 0.027 0.000 1.106 95 N CA 0.441 53.502 53.050 0.018 0.000 0.892 95 N CB -0.136 38.358 38.487 0.011 0.000 0.969 95 N HN 0.016 nan 8.380 nan 0.000 0.454 96 V N 1.256 121.187 119.914 0.027 0.000 2.398 96 V HA 0.267 4.400 4.120 0.022 0.000 0.286 96 V C 0.198 176.314 176.094 0.037 0.000 1.026 96 V CA -0.885 61.436 62.300 0.036 0.000 0.868 96 V CB 1.608 33.449 31.823 0.029 0.000 0.982 96 V HN 0.051 nan 8.190 nan 0.000 0.443 97 K N 3.397 123.828 120.400 0.053 0.000 2.098 97 K HA 0.607 4.940 4.320 0.022 0.000 0.261 97 K C -0.484 176.133 176.600 0.028 0.000 0.987 97 K CA -0.762 55.558 56.287 0.055 0.000 0.916 97 K CB 1.623 34.179 32.500 0.092 0.000 1.039 97 K HN 0.548 nan 8.250 nan 0.000 0.455 98 K N 2.100 122.514 120.400 0.023 0.000 2.443 98 K HA 0.248 4.581 4.320 0.022 0.000 0.252 98 K C -1.357 175.252 176.600 0.016 0.000 0.933 98 K CA -0.411 55.871 56.287 -0.008 0.000 0.792 98 K CB 1.565 34.059 32.500 -0.009 0.000 1.185 98 K HN 0.576 nan 8.250 nan 0.000 0.425 99 E N 1.424 121.606 120.200 -0.031 0.000 2.343 99 E HA 0.175 4.538 4.350 0.022 0.000 0.270 99 E C -1.732 174.874 176.600 0.011 0.000 0.895 99 E CA -1.020 55.406 56.400 0.043 0.000 0.767 99 E CB 1.933 31.709 29.700 0.127 0.000 1.248 99 E HN 0.472 nan 8.360 nan 0.000 0.440 100 H N 1.508 120.622 119.070 0.074 0.000 2.587 100 H HA 0.347 4.916 4.556 0.023 0.000 0.325 100 H C -1.591 173.929 175.328 0.319 0.000 1.012 100 H CA -0.667 55.431 56.048 0.083 0.000 1.213 100 H CB 0.514 30.309 29.762 0.055 0.000 1.431 100 H HN 0.308 nan 8.280 nan 0.000 0.492 101 W N 4.606 125.598 121.300 -0.513 0.000 2.443 101 W HA 0.461 5.129 4.660 0.013 0.000 0.303 101 W C 0.233 176.295 176.519 -0.762 0.000 0.991 101 W CA -1.517 55.538 57.345 -0.483 0.000 1.522 101 W CB 0.798 30.220 29.460 -0.062 0.000 1.315 101 W HN 0.828 nan 8.180 nan 0.000 0.419 102 G N 1.827 110.160 108.800 -0.779 0.000 2.432 102 G HA2 0.605 4.579 3.960 0.022 0.000 0.257 102 G HA3 0.605 4.579 3.960 0.022 0.000 0.257 102 G C -1.409 173.055 174.900 -0.727 0.000 1.238 102 G CA -0.004 44.780 45.100 -0.527 0.000 0.838 102 G HN 0.188 nan 8.290 nan 0.000 0.547 103 F N -0.337 119.606 119.950 -0.013 0.000 2.613 103 F HA 0.285 4.824 4.527 0.021 0.000 0.310 103 F C -0.098 175.689 175.800 -0.021 0.000 1.085 103 F CA -1.078 56.911 58.000 -0.019 0.000 0.945 103 F CB 2.019 41.006 39.000 -0.022 0.000 1.298 103 F HN 0.272 nan 8.300 nan 0.000 0.455 104 D N 0.760 121.242 120.400 0.137 0.000 2.382 104 D HA 0.028 4.681 4.640 0.022 0.000 0.240 104 D C -0.582 175.728 176.300 0.017 0.000 1.146 104 D CA 0.225 54.254 54.000 0.049 0.000 0.897 104 D CB 0.763 41.567 40.800 0.007 0.000 1.197 104 D HN 0.380 nan 8.370 nan 0.000 0.432 105 D N 1.283 121.677 120.400 -0.010 0.000 2.336 105 D HA 0.092 4.745 4.640 0.022 0.000 0.249 105 D C -1.504 174.714 176.300 -0.137 0.000 1.213 105 D CA -1.750 52.223 54.000 -0.046 0.000 0.870 105 D CB 1.140 41.936 40.800 -0.007 0.000 1.076 105 D HN 0.071 nan 8.370 nan 0.000 0.483 106 P HA 0.079 nan 4.420 nan 0.000 0.241 106 P C 0.092 177.121 177.300 -0.452 0.000 1.191 106 P CA -0.153 62.589 63.100 -0.598 0.000 0.771 106 P CB 0.117 31.064 31.700 -1.254 0.000 0.929 107 A N 0.804 123.536 122.820 -0.147 0.000 2.580 107 A HA 0.343 4.677 4.320 0.022 0.000 0.244 107 A C 1.610 179.265 177.584 0.119 0.000 1.045 107 A CA 0.840 52.934 52.037 0.095 0.000 0.761 107 A CB -1.254 17.800 19.000 0.091 0.000 0.962 107 A HN 0.390 nan 8.150 nan 0.000 0.512 108 G N 1.671 110.602 108.800 0.217 0.000 2.189 108 G HA2 -0.240 3.733 3.960 0.022 0.000 0.267 108 G HA3 -0.240 3.733 3.960 0.022 0.000 0.267 108 G C 0.378 175.376 174.900 0.165 0.000 0.975 108 G CA 0.896 46.093 45.100 0.162 0.000 0.644 108 G HN 0.780 nan 8.290 nan 0.000 0.537 109 K N 1.086 121.608 120.400 0.202 0.000 2.177 109 K HA 0.472 4.805 4.320 0.022 0.000 0.238 109 K C 0.947 177.717 176.600 0.284 0.000 1.015 109 K CA -0.304 56.082 56.287 0.165 0.000 0.922 109 K CB 0.655 33.182 32.500 0.046 0.000 1.127 109 K HN 0.718 nan 8.250 nan 0.000 0.469 110 E N 0.308 120.635 120.200 0.211 0.000 2.408 110 E HA -0.086 4.278 4.350 0.022 0.000 0.259 110 E C 0.827 177.657 176.600 0.384 0.000 1.110 110 E CA -0.479 56.072 56.400 0.251 0.000 0.929 110 E CB 0.453 30.255 29.700 0.169 0.000 0.971 110 E HN 0.663 nan 8.360 nan 0.000 0.438 111 W N 2.588 123.983 121.300 0.158 0.000 2.304 111 W HA -0.321 4.353 4.660 0.022 0.000 0.315 111 W C 1.864 178.500 176.519 0.194 0.000 1.233 111 W CA 2.117 59.553 57.345 0.152 0.000 1.261 111 W CB -0.318 29.167 29.460 0.041 0.000 1.150 111 W HN 0.739 nan 8.180 nan 0.000 0.494 112 S N 0.134 115.825 115.700 -0.015 0.000 2.442 112 S HA -0.205 4.278 4.470 0.022 0.000 0.236 112 S C 1.421 175.934 174.600 -0.145 0.000 1.007 112 S CA 1.406 59.493 58.200 -0.187 0.000 0.965 112 S CB -0.497 62.676 63.200 -0.045 0.000 0.773 112 S HN 0.322 nan 8.310 nan 0.000 0.504 113 E N 0.580 120.758 120.200 -0.037 0.000 2.216 113 E HA 0.063 4.426 4.350 0.022 0.000 0.192 113 E C 1.429 177.925 176.600 -0.174 0.000 0.988 113 E CA 0.578 56.925 56.400 -0.088 0.000 0.834 113 E CB -0.340 29.314 29.700 -0.078 0.000 0.772 113 E HN 0.658 nan 8.360 nan 0.000 0.479 114 F N 1.726 121.554 119.950 -0.203 0.000 2.206 114 F HA -0.102 4.437 4.527 0.021 0.000 0.298 114 F C 2.560 178.164 175.800 -0.328 0.000 1.090 114 F CA 1.038 58.905 58.000 -0.222 0.000 1.323 114 F CB -0.205 38.681 39.000 -0.190 0.000 1.028 114 F HN -0.000 nan 8.300 nan 0.000 0.492 115 Q N -0.239 119.348 119.800 -0.354 0.000 2.079 115 Q HA -0.212 4.141 4.340 0.022 0.000 0.200 115 Q C 2.334 178.241 176.000 -0.155 0.000 0.974 115 Q CA 1.478 57.082 55.803 -0.330 0.000 0.840 115 Q CB -0.311 28.151 28.738 -0.460 0.000 0.898 115 Q HN 0.358 nan 8.270 nan 0.000 0.430 116 R N 0.480 120.895 120.500 -0.142 0.000 2.070 116 R HA -0.145 4.208 4.340 0.022 0.000 0.233 116 R C 2.114 178.376 176.300 -0.063 0.000 1.137 116 R CA 1.470 57.519 56.100 -0.085 0.000 0.945 116 R CB -0.203 30.054 30.300 -0.071 0.000 0.845 116 R HN 0.092 nan 8.270 nan 0.000 0.430 117 V N 1.510 121.374 119.914 -0.085 0.000 2.427 117 V HA -0.215 3.919 4.120 0.022 0.000 0.248 117 V C 2.624 178.654 176.094 -0.106 0.000 1.051 117 V CA 2.040 64.293 62.300 -0.079 0.000 1.048 117 V CB -0.744 31.004 31.823 -0.125 0.000 0.666 117 V HN 0.430 nan 8.190 nan 0.000 0.456 118 R N 0.392 120.866 120.500 -0.043 0.000 2.083 118 R HA -0.211 4.143 4.340 0.022 0.000 0.237 118 R C 1.926 178.297 176.300 0.119 0.000 1.137 118 R CA 2.281 58.440 56.100 0.097 0.000 0.951 118 R CB -0.370 30.004 30.300 0.123 0.000 0.851 118 R HN 0.499 nan 8.270 nan 0.000 0.434 119 D N 0.116 120.523 120.400 0.012 0.000 2.224 119 D HA -0.098 4.555 4.640 0.022 0.000 0.205 119 D C 1.626 177.834 176.300 -0.154 0.000 0.965 119 D CA 0.920 54.869 54.000 -0.084 0.000 0.852 119 D CB -0.031 40.737 40.800 -0.054 0.000 0.947 119 D HN 0.476 nan 8.370 nan 0.000 0.494 120 E N 0.372 120.520 120.200 -0.087 0.000 2.107 120 E HA -0.048 4.315 4.350 0.022 0.000 0.191 120 E C 2.252 178.812 176.600 -0.067 0.000 0.982 120 E CA 0.354 56.758 56.400 0.007 0.000 0.809 120 E CB 0.115 29.935 29.700 0.200 0.000 0.756 120 E HN 0.287 nan 8.360 nan 0.000 0.459 121 I N 1.367 121.717 120.570 -0.367 0.000 2.315 121 I HA -0.259 3.924 4.170 0.022 0.000 0.248 121 I C 2.596 178.453 176.117 -0.433 0.000 1.117 121 I CA 0.971 61.941 61.300 -0.552 0.000 1.404 121 I CB -0.190 37.451 38.000 -0.597 0.000 1.071 121 I HN 0.037 nan 8.210 nan 0.000 0.419 122 K N 1.249 121.223 120.400 -0.711 0.000 2.032 122 K HA -0.253 4.080 4.320 0.022 0.000 0.209 122 K C 2.255 178.510 176.600 -0.575 0.000 1.048 122 K CA 1.664 57.247 56.287 -1.173 0.000 0.927 122 K CB -0.191 31.393 32.500 -1.527 0.000 0.712 122 K HN 0.113 nan 8.250 nan 0.000 0.441 123 L N 1.153 122.153 121.223 -0.371 0.000 2.042 123 L HA -0.115 4.238 4.340 0.022 0.000 0.210 123 L C 2.281 179.040 176.870 -0.186 0.000 1.076 123 L CA 2.164 56.867 54.840 -0.229 0.000 0.749 123 L CB -0.792 41.174 42.059 -0.154 0.000 0.893 123 L HN 0.284 nan 8.230 nan 0.000 0.432 124 A N -0.425 122.304 122.820 -0.153 0.000 1.902 124 A HA -0.178 4.155 4.320 0.022 0.000 0.217 124 A C 2.272 179.727 177.584 -0.215 0.000 1.181 124 A CA 2.108 54.006 52.037 -0.231 0.000 0.623 124 A CB -0.845 18.103 19.000 -0.086 0.000 0.818 124 A HN 0.527 nan 8.150 nan 0.000 0.443 125 I N -0.623 119.923 120.570 -0.040 0.000 2.353 125 I HA -0.213 3.971 4.170 0.022 0.000 0.248 125 I C 2.409 178.579 176.117 0.088 0.000 1.119 125 I CA 1.302 62.684 61.300 0.138 0.000 1.417 125 I CB -0.448 37.630 38.000 0.130 0.000 1.078 125 I HN 0.426 nan 8.210 nan 0.000 0.421 126 E N 1.098 121.266 120.200 -0.052 0.000 2.077 126 E HA -0.225 4.139 4.350 0.022 0.000 0.193 126 E C 2.127 178.708 176.600 -0.031 0.000 0.989 126 E CA 1.118 57.489 56.400 -0.049 0.000 0.800 126 E CB -0.015 29.616 29.700 -0.116 0.000 0.746 126 E HN 0.441 nan 8.360 nan 0.000 0.452 127 K N 0.213 120.575 120.400 -0.063 0.000 2.057 127 K HA -0.132 4.201 4.320 0.022 0.000 0.206 127 K C 2.021 178.603 176.600 -0.029 0.000 1.050 127 K CA 0.987 57.230 56.287 -0.073 0.000 0.935 127 K CB -0.236 32.185 32.500 -0.132 0.000 0.715 127 K HN 0.069 nan 8.250 nan 0.000 0.439 128 F N 2.743 122.617 119.950 -0.126 0.000 2.126 128 F HA -0.218 4.316 4.527 0.011 0.000 0.299 128 F C 2.202 178.014 175.800 0.019 0.000 1.096 128 F CA 1.588 59.571 58.000 -0.028 0.000 1.255 128 F CB -0.092 38.973 39.000 0.109 0.000 0.997 128 F HN -0.158 nan 8.300 nan 0.000 0.479 129 K N 0.423 120.800 120.400 -0.039 0.000 2.209 129 K HA -0.134 4.199 4.320 0.022 0.000 0.204 129 K C 1.847 178.381 176.600 -0.111 0.000 1.048 129 K CA 1.398 57.635 56.287 -0.083 0.000 0.940 129 K CB -0.299 32.231 32.500 0.050 0.000 0.729 129 K HN 0.425 nan 8.250 nan 0.000 0.451 130 L N 1.037 122.201 121.223 -0.098 0.000 2.610 130 L HA 0.021 4.374 4.340 0.022 0.000 0.232 130 L C 1.028 177.841 176.870 -0.094 0.000 1.149 130 L CA 0.043 54.838 54.840 -0.075 0.000 0.872 130 L CB -0.214 41.812 42.059 -0.055 0.000 0.992 130 L HN 0.124 nan 8.230 nan 0.000 0.447 131 R N 0.000 120.402 120.500 -0.164 0.000 2.786 131 R HA 0.000 4.353 4.340 0.022 0.000 0.208 131 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 131 R CB 0.000 30.174 30.300 -0.210 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535