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 2ov2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 1.867 121.687 119.800 0.033 0.000 2.333 2 Q HA 0.486 4.824 4.340 -0.003 0.000 0.299 2 Q C -0.590 175.438 176.000 0.047 0.000 1.067 2 Q CA 0.932 56.758 55.803 0.038 0.000 0.943 2 Q CB 0.871 29.631 28.738 0.038 0.000 1.233 2 Q HN 0.572 nan 8.270 nan 0.000 0.401 3 A N 3.348 126.199 122.820 0.052 0.000 2.449 3 A HA 0.724 5.042 4.320 -0.003 0.000 0.302 3 A C -1.139 176.484 177.584 0.066 0.000 1.048 3 A CA -0.651 51.425 52.037 0.066 0.000 0.708 3 A CB 1.175 20.219 19.000 0.074 0.000 1.274 3 A HN 0.682 nan 8.150 nan 0.000 0.410 4 I N 1.416 122.036 120.570 0.083 0.000 2.436 4 I HA 0.357 4.525 4.170 -0.003 0.000 0.289 4 I C -0.121 176.051 176.117 0.092 0.000 1.010 4 I CA -0.549 60.794 61.300 0.071 0.000 1.098 4 I CB 2.166 40.214 38.000 0.079 0.000 1.266 4 I HN 0.731 nan 8.210 nan 0.000 0.434 5 K N 6.198 126.612 120.400 0.023 0.000 2.264 5 K HA 0.403 4.721 4.320 -0.003 0.000 0.277 5 K C -1.113 175.413 176.600 -0.123 0.000 1.067 5 K CA -0.347 55.916 56.287 -0.040 0.000 0.900 5 K CB 1.137 33.485 32.500 -0.253 0.000 1.124 5 K HN 0.710 nan 8.250 nan 0.000 0.469 6 C N 5.396 124.701 119.300 0.009 0.000 2.298 6 C HA 0.591 5.049 4.460 -0.003 0.000 0.323 6 C C -0.717 174.273 174.990 -0.000 0.000 1.284 6 C CA -0.481 58.523 59.018 -0.024 0.000 1.577 6 C CB 0.180 27.986 27.740 0.111 0.000 2.249 6 C HN 0.630 nan 8.230 nan 0.000 0.497 7 V N 6.943 126.721 119.914 -0.227 0.000 2.435 7 V HA 0.525 4.643 4.120 -0.003 0.000 0.290 7 V C -0.160 175.972 176.094 0.064 0.000 1.030 7 V CA -0.366 61.878 62.300 -0.092 0.000 0.881 7 V CB 1.770 33.370 31.823 -0.370 0.000 0.983 7 V HN 0.737 nan 8.190 nan 0.000 0.445 8 V N 5.917 125.947 119.914 0.194 0.000 2.417 8 V HA 0.706 4.824 4.120 -0.003 0.000 0.291 8 V C -0.149 176.036 176.094 0.152 0.000 1.024 8 V CA -0.441 61.956 62.300 0.162 0.000 0.861 8 V CB 1.637 33.545 31.823 0.140 0.000 0.985 8 V HN 0.772 nan 8.190 nan 0.000 0.436 9 V N 1.747 121.702 119.914 0.068 0.000 3.130 9 V HA 1.163 5.281 4.120 -0.003 0.000 0.310 9 V C -0.093 175.668 176.094 -0.555 0.000 1.158 9 V CA -0.049 62.158 62.300 -0.155 0.000 1.029 9 V CB 1.720 33.569 31.823 0.043 0.000 1.057 9 V HN 1.568 nan 8.190 nan 0.000 0.436 10 G N 0.696 108.692 108.800 -1.340 0.000 2.353 10 G HA2 0.328 4.286 3.960 -0.003 0.000 0.308 10 G HA3 0.328 4.286 3.960 -0.003 0.000 0.308 10 G C -1.623 172.782 174.900 -0.825 0.000 1.418 10 G CA -0.525 43.710 45.100 -1.443 0.000 0.966 10 G HN 0.997 nan 8.290 nan 0.000 0.638 11 D N -0.105 120.217 120.400 -0.130 0.000 2.406 11 D HA 0.440 5.078 4.640 -0.003 0.000 0.234 11 D C 1.460 177.861 176.300 0.168 0.000 1.196 11 D CA 1.377 55.557 54.000 0.299 0.000 0.881 11 D CB 0.453 41.459 40.800 0.343 0.000 1.205 11 D HN 0.813 nan 8.370 nan 0.000 0.453 12 G N -0.149 108.791 108.800 0.234 0.000 2.562 12 G HA2 0.302 4.260 3.960 -0.003 0.000 0.233 12 G HA3 0.302 4.260 3.960 -0.003 0.000 0.233 12 G C 0.750 175.744 174.900 0.157 0.000 1.266 12 G CA 0.229 45.453 45.100 0.206 0.000 0.852 12 G HN 1.002 nan 8.290 nan 0.000 0.581 13 A N -0.275 122.624 122.820 0.132 0.000 2.945 13 A HA -0.216 4.102 4.320 -0.003 0.000 0.263 13 A C 1.914 179.467 177.584 -0.051 0.000 1.293 13 A CA 2.420 54.435 52.037 -0.037 0.000 0.944 13 A CB -2.202 16.804 19.000 0.010 0.000 1.093 13 A HN 2.253 nan 8.150 nan 0.000 0.786 14 V N -4.023 115.892 119.914 0.002 0.000 2.951 14 V HA 0.517 4.635 4.120 -0.003 0.000 0.255 14 V C 1.893 177.968 176.094 -0.032 0.000 1.088 14 V CA 1.530 63.829 62.300 -0.003 0.000 1.109 14 V CB -0.123 31.711 31.823 0.018 0.000 0.724 14 V HN 2.490 nan 8.190 nan 0.000 0.471 15 G N 0.172 108.951 108.800 -0.034 0.000 2.148 15 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.157 15 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.157 15 G C 0.551 175.457 174.900 0.011 0.000 1.012 15 G CA 0.283 45.374 45.100 -0.015 0.000 0.677 15 G HN 0.466 nan 8.290 nan 0.000 0.506 16 K N -0.241 120.168 120.400 0.015 0.000 2.026 16 K HA -0.059 4.259 4.320 -0.003 0.000 0.208 16 K C 2.543 179.192 176.600 0.082 0.000 1.048 16 K CA 1.891 58.205 56.287 0.045 0.000 0.929 16 K CB -0.252 32.269 32.500 0.034 0.000 0.713 16 K HN 0.326 nan 8.250 nan 0.000 0.439 17 T N 0.916 115.508 114.554 0.064 0.000 2.737 17 T HA -0.134 4.214 4.350 -0.003 0.000 0.265 17 T C 2.186 176.888 174.700 0.003 0.000 1.038 17 T CA 1.125 63.265 62.100 0.067 0.000 1.144 17 T CB -0.411 68.492 68.868 0.058 0.000 0.866 17 T HN 0.284 nan 8.240 nan 0.000 0.434 18 C N 1.158 120.425 119.300 -0.054 0.000 2.413 18 C HA -0.014 4.444 4.460 -0.003 0.000 0.277 18 C C 2.662 177.678 174.990 0.043 0.000 1.265 18 C CA 0.389 59.339 59.018 -0.113 0.000 1.752 18 C CB -1.421 26.200 27.740 -0.199 0.000 1.998 18 C HN 0.543 nan 8.230 nan 0.000 0.489 19 L N 0.449 121.734 121.223 0.103 0.000 2.017 19 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 19 L C 2.338 179.348 176.870 0.234 0.000 1.073 19 L CA 1.944 56.895 54.840 0.185 0.000 0.745 19 L CB -0.481 41.678 42.059 0.166 0.000 0.894 19 L HN 0.291 nan 8.230 nan 0.000 0.432 20 L N -0.867 120.477 121.223 0.201 0.000 2.056 20 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 20 L C 2.430 179.275 176.870 -0.041 0.000 1.078 20 L CA 0.657 55.592 54.840 0.159 0.000 0.749 20 L CB -0.506 41.711 42.059 0.262 0.000 0.901 20 L HN 0.291 nan 8.230 nan 0.000 0.433 21 I N -0.958 119.548 120.570 -0.108 0.000 2.353 21 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 21 I C 2.743 178.790 176.117 -0.117 0.000 1.119 21 I CA 1.221 62.392 61.300 -0.217 0.000 1.417 21 I CB -1.128 36.730 38.000 -0.237 0.000 1.078 21 I HN 0.195 nan 8.210 nan 0.000 0.421 22 S N 0.191 115.883 115.700 -0.012 0.000 2.383 22 S HA -0.228 4.240 4.470 -0.003 0.000 0.227 22 S C 2.227 176.846 174.600 0.032 0.000 1.026 22 S CA 1.029 59.259 58.200 0.050 0.000 0.981 22 S CB -0.422 62.875 63.200 0.162 0.000 0.818 22 S HN 0.456 nan 8.310 nan 0.000 0.472 23 Y N 2.539 122.778 120.300 -0.101 0.000 2.163 23 Y HA -0.110 4.438 4.550 -0.003 0.000 0.288 23 Y C 2.654 178.414 175.900 -0.235 0.000 1.136 23 Y CA 2.342 60.324 58.100 -0.196 0.000 1.147 23 Y CB -0.974 37.211 38.460 -0.459 0.000 0.987 23 Y HN 0.471 nan 8.280 nan 0.000 0.509 24 T N -3.833 110.501 114.554 -0.367 0.000 2.978 24 T HA -0.066 4.282 4.350 -0.003 0.000 0.262 24 T C 1.554 176.063 174.700 -0.317 0.000 1.063 24 T CA 1.353 63.192 62.100 -0.435 0.000 1.140 24 T CB -0.798 67.889 68.868 -0.302 0.000 0.886 24 T HN 0.470 nan 8.240 nan 0.000 0.470 25 T N -1.575 112.837 114.554 -0.237 0.000 3.040 25 T HA 0.222 4.570 4.350 -0.003 0.000 0.266 25 T C 0.598 175.221 174.700 -0.128 0.000 1.005 25 T CA -0.227 61.766 62.100 -0.179 0.000 0.906 25 T CB -0.333 68.432 68.868 -0.172 0.000 1.082 25 T HN 0.224 nan 8.240 nan 0.000 0.531 26 N N 1.526 120.157 118.700 -0.115 0.000 2.708 26 N HA -0.130 4.608 4.740 -0.003 0.000 0.249 26 N C -0.202 175.296 175.510 -0.021 0.000 1.097 26 N CA 0.996 54.011 53.050 -0.058 0.000 0.710 26 N CB -1.543 36.906 38.487 -0.063 0.000 1.032 26 N HN 0.950 nan 8.380 nan 0.000 0.551 27 A N -0.185 122.624 122.820 -0.017 0.000 2.386 27 A HA 0.688 5.006 4.320 -0.003 0.000 0.311 27 A C -0.677 176.951 177.584 0.073 0.000 1.068 27 A CA -0.659 51.391 52.037 0.020 0.000 0.743 27 A CB 1.032 20.019 19.000 -0.021 0.000 1.258 27 A HN 0.151 nan 8.150 nan 0.000 0.429 28 F N 3.586 123.516 119.950 -0.032 0.000 2.404 28 F HA 0.537 5.062 4.527 -0.003 0.000 0.358 28 F C -1.962 173.828 175.800 -0.018 0.000 1.120 28 F CA -2.065 55.922 58.000 -0.022 0.000 1.144 28 F CB 0.719 39.710 39.000 -0.014 0.000 1.133 28 F HN 0.354 nan 8.300 nan 0.000 0.495 29 P HA 0.095 nan 4.420 nan 0.000 0.264 29 P C 0.636 177.776 177.300 -0.266 0.000 1.183 29 P CA 0.365 63.271 63.100 -0.323 0.000 0.763 29 P CB 0.876 32.367 31.700 -0.348 0.000 0.807 30 G N 2.417 111.178 108.800 -0.066 0.000 2.464 30 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.217 30 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.217 30 G C 0.318 175.234 174.900 0.028 0.000 1.138 30 G CA 0.210 45.328 45.100 0.029 0.000 0.793 30 G HN 0.509 nan 8.290 nan 0.000 0.539 31 E N -0.742 119.456 120.200 -0.003 0.000 2.202 31 E HA 0.302 4.650 4.350 -0.003 0.000 0.272 31 E C -1.484 175.160 176.600 0.073 0.000 0.951 31 E CA -1.027 55.395 56.400 0.037 0.000 0.813 31 E CB 1.745 31.455 29.700 0.017 0.000 1.151 31 E HN 0.075 nan 8.360 nan 0.000 0.398 32 Y N 4.256 124.539 120.300 -0.029 0.000 2.535 32 Y HA 0.323 4.871 4.550 -0.004 0.000 0.349 32 Y C -0.986 174.909 175.900 -0.009 0.000 0.992 32 Y CA -1.000 57.086 58.100 -0.023 0.000 1.248 32 Y CB -0.146 38.319 38.460 0.008 0.000 1.124 32 Y HN 0.341 nan 8.280 nan 0.000 0.520 33 I N 9.414 130.034 120.570 0.083 0.000 2.437 33 I HA 0.300 4.468 4.170 -0.003 0.000 0.279 33 I C -2.176 173.946 176.117 0.008 0.000 1.028 33 I CA -1.993 59.275 61.300 -0.055 0.000 1.142 33 I CB 1.293 39.281 38.000 -0.020 0.000 1.266 33 I HN 0.467 nan 8.210 nan 0.000 0.461 34 P HA 0.062 nan 4.420 nan 0.000 0.265 34 P C -0.246 177.095 177.300 0.069 0.000 1.187 34 P CA 0.156 63.300 63.100 0.073 0.000 0.766 34 P CB 0.419 32.148 31.700 0.049 0.000 0.820 35 T N 1.467 116.075 114.554 0.091 0.000 2.856 35 T HA 0.180 4.528 4.350 -0.003 0.000 0.292 35 T C 1.440 176.148 174.700 0.012 0.000 0.980 35 T CA -0.558 61.566 62.100 0.039 0.000 1.091 35 T CB 1.039 69.933 68.868 0.043 0.000 0.936 35 T HN 0.006 nan 8.240 nan 0.000 0.503 36 V N 1.842 121.698 119.914 -0.096 0.000 2.391 36 V HA 0.355 4.473 4.120 -0.003 0.000 0.237 36 V C 0.066 176.117 176.094 -0.071 0.000 1.046 36 V CA 0.732 62.852 62.300 -0.300 0.000 1.053 36 V CB -0.214 31.363 31.823 -0.410 0.000 0.704 36 V HN 0.833 nan 8.190 nan 0.000 0.475 37 F N -0.230 119.612 119.950 -0.179 0.000 2.669 37 F HA 0.543 5.067 4.527 -0.005 0.000 0.315 37 F C -2.128 173.568 175.800 -0.172 0.000 1.109 37 F CA -0.899 57.016 58.000 -0.140 0.000 1.028 37 F CB 1.526 40.449 39.000 -0.128 0.000 1.287 37 F HN 0.040 nan 8.300 nan 0.000 0.452 38 D N 3.848 123.405 120.400 -1.406 0.000 2.756 38 D HA 0.228 4.866 4.640 -0.003 0.000 0.226 38 D C -1.695 173.524 176.300 -1.803 0.000 1.186 38 D CA -0.581 52.631 54.000 -1.314 0.000 0.845 38 D CB 2.668 42.998 40.800 -0.783 0.000 1.610 38 D HN 0.607 nan 8.370 nan 0.000 0.465 39 N N 2.029 119.942 118.700 -1.312 0.000 2.399 39 N HA 0.256 4.994 4.740 -0.003 0.000 0.280 39 N C -1.466 173.584 175.510 -0.766 0.000 1.008 39 N CA -0.242 52.157 53.050 -1.084 0.000 0.894 39 N CB 1.416 39.398 38.487 -0.841 0.000 1.273 39 N HN 0.325 nan 8.380 nan 0.000 0.486 40 Y N 0.549 120.667 120.300 -0.304 0.000 2.487 40 Y HA 0.436 4.983 4.550 -0.005 0.000 0.337 40 Y C 0.532 176.356 175.900 -0.126 0.000 1.076 40 Y CA -1.019 56.971 58.100 -0.183 0.000 1.115 40 Y CB 1.872 40.252 38.460 -0.135 0.000 1.235 40 Y HN 0.418 nan 8.280 nan 0.000 0.468 41 S N 0.754 116.501 115.700 0.078 0.000 2.570 41 S HA 0.973 5.441 4.470 -0.003 0.000 0.286 41 S C -1.017 173.602 174.600 0.031 0.000 1.099 41 S CA -0.787 57.445 58.200 0.053 0.000 0.913 41 S CB 2.128 65.344 63.200 0.027 0.000 1.085 41 S HN 1.057 nan 8.310 nan 0.000 0.480 42 A N 1.636 124.474 122.820 0.030 0.000 2.594 42 A HA 0.745 5.063 4.320 -0.003 0.000 0.295 42 A C -1.330 176.259 177.584 0.010 0.000 1.071 42 A CA -0.942 51.089 52.037 -0.011 0.000 0.685 42 A CB 1.117 20.079 19.000 -0.064 0.000 1.285 42 A HN 0.715 nan 8.150 nan 0.000 0.405 43 N N -0.067 118.626 118.700 -0.011 0.000 2.509 43 N HA 0.634 5.372 4.740 -0.003 0.000 0.287 43 N C -1.009 174.502 175.510 0.001 0.000 1.121 43 N CA -0.079 52.973 53.050 0.004 0.000 0.977 43 N CB 1.808 40.293 38.487 -0.004 0.000 1.167 43 N HN 0.409 nan 8.380 nan 0.000 0.476 44 V N 2.028 121.959 119.914 0.028 0.000 2.841 44 V HA 0.338 4.456 4.120 -0.003 0.000 0.310 44 V C -0.499 175.617 176.094 0.038 0.000 1.090 44 V CA -0.747 61.576 62.300 0.039 0.000 0.930 44 V CB 2.220 34.096 31.823 0.089 0.000 1.014 44 V HN 0.548 nan 8.190 nan 0.000 0.425 45 M N 4.948 124.566 119.600 0.031 0.000 2.113 45 M HA 0.566 5.044 4.480 -0.003 0.000 0.352 45 M C -1.022 175.300 176.300 0.037 0.000 1.170 45 M CA -0.044 55.273 55.300 0.028 0.000 1.053 45 M CB 1.067 33.678 32.600 0.018 0.000 1.601 45 M HN 0.390 nan 8.290 nan 0.000 0.459 46 V N 5.416 125.353 119.914 0.038 0.000 2.376 46 V HA 0.332 4.450 4.120 -0.003 0.000 0.287 46 V C -0.506 175.607 176.094 0.032 0.000 1.015 46 V CA -0.783 61.542 62.300 0.041 0.000 0.834 46 V CB 1.375 33.227 31.823 0.047 0.000 1.001 46 V HN 0.911 nan 8.190 nan 0.000 0.428 47 D N 4.413 124.830 120.400 0.029 0.000 2.708 47 D HA -0.199 4.439 4.640 -0.003 0.000 0.236 47 D C 1.372 177.684 176.300 0.020 0.000 1.146 47 D CA 1.791 55.805 54.000 0.023 0.000 0.662 47 D CB -1.149 39.665 40.800 0.023 0.000 1.059 47 D HN 1.384 nan 8.370 nan 0.000 0.428 48 G N -1.189 107.622 108.800 0.019 0.000 2.253 48 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.251 48 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.251 48 G C 0.332 175.242 174.900 0.016 0.000 0.998 48 G CA 0.749 45.859 45.100 0.016 0.000 0.621 48 G HN 0.494 nan 8.290 nan 0.000 0.524 49 K N 2.107 122.519 120.400 0.020 0.000 2.159 49 K HA 0.569 4.887 4.320 -0.003 0.000 0.266 49 K C -2.414 174.200 176.600 0.024 0.000 0.975 49 K CA -2.024 54.275 56.287 0.021 0.000 0.865 49 K CB 2.077 34.591 32.500 0.022 0.000 1.087 49 K HN 0.093 nan 8.250 nan 0.000 0.446 50 P HA 0.089 nan 4.420 nan 0.000 0.276 50 P C -0.810 176.509 177.300 0.031 0.000 1.230 50 P CA -0.343 62.771 63.100 0.024 0.000 0.776 50 P CB 0.944 32.655 31.700 0.018 0.000 0.888 51 V N 3.404 123.341 119.914 0.039 0.000 2.656 51 V HA 0.312 4.430 4.120 -0.003 0.000 0.307 51 V C 0.163 176.290 176.094 0.055 0.000 1.051 51 V CA -0.698 61.631 62.300 0.049 0.000 0.893 51 V CB 1.899 33.756 31.823 0.058 0.000 0.999 51 V HN 0.505 nan 8.190 nan 0.000 0.426 52 N N 3.811 122.546 118.700 0.059 0.000 2.420 52 N HA 0.313 5.051 4.740 -0.003 0.000 0.249 52 N C -1.006 174.560 175.510 0.092 0.000 1.033 52 N CA -0.327 52.762 53.050 0.066 0.000 0.944 52 N CB 1.123 39.647 38.487 0.062 0.000 1.113 52 N HN 0.564 nan 8.380 nan 0.000 0.502 53 L N 3.704 124.989 121.223 0.103 0.000 2.255 53 L HA 0.637 4.975 4.340 -0.003 0.000 0.289 53 L C 0.321 177.287 176.870 0.159 0.000 1.046 53 L CA -0.436 54.488 54.840 0.140 0.000 0.816 53 L CB 0.595 42.751 42.059 0.161 0.000 1.197 53 L HN 0.591 nan 8.230 nan 0.000 0.427 54 G N 6.319 115.245 108.800 0.211 0.000 2.335 54 G HA2 0.571 4.528 3.960 -0.003 0.000 0.316 54 G HA3 0.571 4.528 3.960 -0.003 0.000 0.316 54 G C -1.138 173.998 174.900 0.394 0.000 1.129 54 G CA -0.495 44.772 45.100 0.278 0.000 0.899 54 G HN 0.572 nan 8.290 nan 0.000 0.448 55 L N 2.072 123.444 121.223 0.248 0.000 2.325 55 L HA 0.443 4.781 4.340 -0.003 0.000 0.281 55 L C -1.155 175.760 176.870 0.076 0.000 1.004 55 L CA -0.786 54.228 54.840 0.291 0.000 0.823 55 L CB 1.947 44.171 42.059 0.275 0.000 1.236 55 L HN 0.493 nan 8.230 nan 0.000 0.415 56 W N 2.490 123.787 121.300 -0.005 0.000 2.278 56 W HA 0.312 4.972 4.660 -0.001 0.000 0.317 56 W C -0.111 176.405 176.519 -0.005 0.000 1.030 56 W CA -0.780 56.575 57.345 0.017 0.000 1.334 56 W CB 0.895 30.467 29.460 0.186 0.000 1.215 56 W HN 0.276 nan 8.180 nan 0.000 0.405 57 D N 2.818 123.130 120.400 -0.147 0.000 2.396 57 D HA 0.221 4.859 4.640 -0.003 0.000 0.225 57 D C 0.307 176.602 176.300 -0.009 0.000 1.121 57 D CA 0.103 54.046 54.000 -0.095 0.000 0.853 57 D CB 0.800 41.456 40.800 -0.240 0.000 1.043 57 D HN 0.276 nan 8.370 nan 0.000 0.500 58 T N 0.188 114.848 114.554 0.177 0.000 2.923 58 T HA 0.759 5.107 4.350 -0.003 0.000 0.281 58 T C 0.091 174.903 174.700 0.187 0.000 0.995 58 T CA -0.994 61.268 62.100 0.270 0.000 0.985 58 T CB 1.505 70.574 68.868 0.334 0.000 1.114 58 T HN 0.273 nan 8.240 nan 0.000 0.548 59 A N 0.235 123.193 122.820 0.230 0.000 2.276 59 A HA 0.642 4.960 4.320 -0.003 0.000 0.300 59 A C 1.380 179.135 177.584 0.286 0.000 1.235 59 A CA -0.350 51.833 52.037 0.243 0.000 0.867 59 A CB 0.141 19.322 19.000 0.301 0.000 1.137 59 A HN 1.154 nan 8.150 nan 0.000 0.527 60 G N 1.287 110.230 108.800 0.240 0.000 2.572 60 G HA2 0.008 3.966 3.960 -0.003 0.000 0.216 60 G HA3 0.008 3.966 3.960 -0.003 0.000 0.216 60 G C 0.644 175.762 174.900 0.363 0.000 1.133 60 G CA 0.087 45.361 45.100 0.289 0.000 0.791 60 G HN 0.779 nan 8.290 nan 0.000 0.538 61 Q N 0.330 120.316 119.800 0.309 0.000 2.255 61 Q HA 0.101 4.439 4.340 -0.003 0.000 0.280 61 Q C 1.148 177.269 176.000 0.201 0.000 1.068 61 Q CA -0.138 55.806 55.803 0.235 0.000 0.911 61 Q CB 1.113 29.981 28.738 0.217 0.000 1.157 61 Q HN 0.518 nan 8.270 nan 0.000 0.380 62 E N 2.754 123.033 120.200 0.132 0.000 2.130 62 E HA -0.285 4.063 4.350 -0.003 0.000 0.196 62 E C 0.461 177.053 176.600 -0.015 0.000 0.998 62 E CA 1.489 57.928 56.400 0.066 0.000 0.806 62 E CB 0.285 30.003 29.700 0.030 0.000 0.738 62 E HN 0.635 nan 8.360 nan 0.000 0.459 63 D N -0.735 119.587 120.400 -0.130 0.000 2.265 63 D HA -0.160 4.478 4.640 -0.003 0.000 0.208 63 D C 0.402 176.456 176.300 -0.410 0.000 0.977 63 D CA 0.996 54.806 54.000 -0.318 0.000 0.871 63 D CB -0.086 40.413 40.800 -0.502 0.000 0.925 63 D HN 0.442 nan 8.370 nan 0.000 0.485 64 Y N -0.008 120.336 120.300 0.075 0.000 2.625 64 Y HA 0.104 4.653 4.550 -0.002 0.000 0.285 64 Y C 1.296 177.237 175.900 0.068 0.000 1.168 64 Y CA -0.669 57.473 58.100 0.070 0.000 1.250 64 Y CB 0.545 39.059 38.460 0.089 0.000 1.130 64 Y HN -0.224 nan 8.280 nan 0.000 0.526 65 D N 0.660 121.145 120.400 0.141 0.000 2.182 65 D HA -0.146 4.491 4.640 -0.003 0.000 0.201 65 D C 1.857 178.199 176.300 0.070 0.000 0.986 65 D CA 1.333 55.396 54.000 0.105 0.000 0.847 65 D CB 0.112 40.938 40.800 0.044 0.000 0.942 65 D HN 0.383 nan 8.370 nan 0.000 0.467 66 R N -0.494 120.045 120.500 0.065 0.000 2.161 66 R HA 0.052 4.390 4.340 -0.003 0.000 0.213 66 R C 2.044 178.346 176.300 0.004 0.000 1.055 66 R CA 0.107 56.225 56.100 0.031 0.000 0.996 66 R CB -0.043 30.277 30.300 0.032 0.000 0.901 66 R HN 0.138 nan 8.270 nan 0.000 0.456 67 L N 1.011 122.260 121.223 0.043 0.000 2.131 67 L HA -0.017 4.321 4.340 -0.003 0.000 0.206 67 L C 2.370 179.174 176.870 -0.110 0.000 1.087 67 L CA 1.444 56.271 54.840 -0.021 0.000 0.767 67 L CB -0.285 41.787 42.059 0.022 0.000 0.917 67 L HN -0.056 nan 8.230 nan 0.000 0.441 68 R N -0.059 120.407 120.500 -0.057 0.000 2.112 68 R HA -0.173 4.165 4.340 -0.003 0.000 0.242 68 R C -0.596 175.352 176.300 -0.586 0.000 1.137 68 R CA 2.326 58.342 56.100 -0.140 0.000 0.944 68 R CB -1.430 28.911 30.300 0.068 0.000 0.857 68 R HN 0.329 nan 8.270 nan 0.000 0.435 69 P HA -0.103 nan 4.420 nan 0.000 0.228 69 P C 0.713 177.588 177.300 -0.707 0.000 1.151 69 P CA 1.007 63.394 63.100 -1.189 0.000 0.770 69 P CB -0.047 31.170 31.700 -0.806 0.000 0.786 70 L N -0.648 120.317 121.223 -0.430 0.000 2.265 70 L HA -0.121 4.216 4.340 -0.003 0.000 0.215 70 L C 2.080 178.811 176.870 -0.231 0.000 1.117 70 L CA 1.689 56.371 54.840 -0.264 0.000 0.782 70 L CB -0.962 40.967 42.059 -0.216 0.000 0.914 70 L HN 0.154 nan 8.230 nan 0.000 0.441 71 S N -2.047 113.480 115.700 -0.288 0.000 2.562 71 S HA -0.051 4.417 4.470 -0.003 0.000 0.221 71 S C 1.655 176.202 174.600 -0.088 0.000 0.975 71 S CA 0.039 58.185 58.200 -0.090 0.000 0.918 71 S CB -0.251 63.042 63.200 0.155 0.000 0.772 71 S HN 0.311 nan 8.310 nan 0.000 0.531 72 Y N 2.020 122.254 120.300 -0.109 0.000 2.314 72 Y HA 0.327 4.875 4.550 -0.003 0.000 0.294 72 Y C -1.829 174.009 175.900 -0.104 0.000 1.119 72 Y CA -2.043 56.035 58.100 -0.038 0.000 1.179 72 Y CB -2.178 36.331 38.460 0.082 0.000 1.025 72 Y HN 0.205 nan 8.280 nan 0.000 0.541 73 P HA -0.001 nan 4.420 nan 0.000 0.264 73 P C 0.397 177.634 177.300 -0.105 0.000 1.183 73 P CA 1.205 64.297 63.100 -0.012 0.000 0.763 73 P CB 0.492 32.183 31.700 -0.016 0.000 0.807 74 Q N -0.903 118.852 119.800 -0.074 0.000 2.481 74 Q HA -0.165 4.173 4.340 -0.003 0.000 0.258 74 Q C 0.389 176.285 176.000 -0.173 0.000 0.961 74 Q CA 1.644 57.391 55.803 -0.094 0.000 1.121 74 Q CB -3.124 25.567 28.738 -0.077 0.000 1.503 74 Q HN 0.724 nan 8.270 nan 0.000 0.544 75 T N 1.136 115.558 114.554 -0.220 0.000 2.916 75 T HA 0.125 4.473 4.350 -0.003 0.000 0.303 75 T C 0.991 175.565 174.700 -0.210 0.000 1.025 75 T CA 0.176 62.068 62.100 -0.346 0.000 1.142 75 T CB 0.529 69.065 68.868 -0.552 0.000 0.947 75 T HN 0.277 nan 8.240 nan 0.000 0.544 76 D N 0.881 121.160 120.400 -0.202 0.000 2.338 76 D HA 0.197 4.835 4.640 -0.003 0.000 0.208 76 D C 0.402 176.661 176.300 -0.068 0.000 0.997 76 D CA 0.491 54.439 54.000 -0.086 0.000 0.880 76 D CB 0.629 41.401 40.800 -0.048 0.000 0.980 76 D HN 0.296 nan 8.370 nan 0.000 0.509 77 V N 0.112 119.931 119.914 -0.158 0.000 3.023 77 V HA 0.365 4.483 4.120 -0.003 0.000 0.294 77 V C -2.002 173.960 176.094 -0.220 0.000 1.324 77 V CA -0.811 61.441 62.300 -0.081 0.000 0.979 77 V CB 2.075 33.884 31.823 -0.023 0.000 1.093 77 V HN -0.175 nan 8.190 nan 0.000 0.434 78 F N 5.337 125.273 119.950 -0.022 0.000 2.469 78 F HA 0.671 5.196 4.527 -0.003 0.000 0.332 78 F C 0.038 175.826 175.800 -0.020 0.000 1.103 78 F CA -0.662 57.327 58.000 -0.019 0.000 0.979 78 F CB 1.994 40.977 39.000 -0.029 0.000 1.137 78 F HN 0.281 nan 8.300 nan 0.000 0.463 79 L N 5.432 126.744 121.223 0.150 0.000 2.262 79 L HA 0.476 4.814 4.340 -0.003 0.000 0.288 79 L C -0.552 176.384 176.870 0.109 0.000 1.035 79 L CA -0.433 54.446 54.840 0.063 0.000 0.820 79 L CB 0.964 42.990 42.059 -0.055 0.000 1.204 79 L HN 0.502 nan 8.230 nan 0.000 0.424 80 I N 2.771 123.408 120.570 0.111 0.000 2.315 80 I HA 0.278 4.446 4.170 -0.003 0.000 0.291 80 I C -0.255 175.920 176.117 0.098 0.000 1.006 80 I CA -0.229 61.126 61.300 0.092 0.000 1.265 80 I CB 1.315 39.405 38.000 0.150 0.000 1.387 80 I HN 0.606 nan 8.210 nan 0.000 0.475 81 C N 6.585 125.896 119.300 0.018 0.000 2.435 81 C HA 0.775 5.232 4.460 -0.003 0.000 0.333 81 C C -0.264 174.803 174.990 0.127 0.000 1.202 81 C CA -0.662 58.369 59.018 0.021 0.000 1.830 81 C CB 0.853 28.553 27.740 -0.066 0.000 2.326 81 C HN 0.693 nan 8.230 nan 0.000 0.507 82 F N -0.002 119.986 119.950 0.063 0.000 2.626 82 F HA 0.733 5.258 4.527 -0.003 0.000 0.311 82 F C -0.383 175.473 175.800 0.094 0.000 1.088 82 F CA -0.807 57.260 58.000 0.111 0.000 0.949 82 F CB 0.980 40.125 39.000 0.241 0.000 1.322 82 F HN 0.444 nan 8.300 nan 0.000 0.461 83 S N 2.156 117.906 115.700 0.082 0.000 2.513 83 S HA 0.370 4.838 4.470 -0.003 0.000 0.276 83 S C 0.734 175.354 174.600 0.033 0.000 1.254 83 S CA -0.698 57.480 58.200 -0.036 0.000 1.053 83 S CB 0.557 63.780 63.200 0.038 0.000 0.958 83 S HN 0.818 nan 8.310 nan 0.000 0.491 84 L N 4.310 125.467 121.223 -0.111 0.000 2.450 84 L HA -0.013 4.325 4.340 -0.003 0.000 0.224 84 L C 1.466 178.368 176.870 0.053 0.000 1.149 84 L CA 0.613 55.456 54.840 0.004 0.000 0.816 84 L CB -0.313 41.719 42.059 -0.045 0.000 0.932 84 L HN 0.784 nan 8.230 nan 0.000 0.449 85 V N -5.734 114.209 119.914 0.049 0.000 3.085 85 V HA 0.259 4.377 4.120 -0.003 0.000 0.345 85 V C 0.456 176.596 176.094 0.076 0.000 1.397 85 V CA -0.287 62.042 62.300 0.049 0.000 1.165 85 V CB 0.507 32.344 31.823 0.024 0.000 1.153 85 V HN 0.163 nan 8.190 nan 0.000 0.495 86 S N 1.137 116.913 115.700 0.127 0.000 2.539 86 S HA 0.552 5.020 4.470 -0.003 0.000 0.235 86 S C -1.653 173.072 174.600 0.207 0.000 1.326 86 S CA -0.918 57.372 58.200 0.151 0.000 1.183 86 S CB 1.628 64.922 63.200 0.157 0.000 1.073 86 S HN 0.226 nan 8.310 nan 0.000 0.480 87 P HA -0.171 nan 4.420 nan 0.000 0.216 87 P C 1.508 178.940 177.300 0.221 0.000 1.154 87 P CA 1.792 65.005 63.100 0.188 0.000 0.865 87 P CB 0.147 31.920 31.700 0.123 0.000 0.789 88 A N -0.117 122.805 122.820 0.169 0.000 1.908 88 A HA -0.225 4.092 4.320 -0.003 0.000 0.218 88 A C 2.427 180.126 177.584 0.192 0.000 1.181 88 A CA 2.523 54.650 52.037 0.149 0.000 0.627 88 A CB -1.674 17.400 19.000 0.124 0.000 0.818 88 A HN 0.361 nan 8.150 nan 0.000 0.445 89 S N -1.257 114.594 115.700 0.252 0.000 2.382 89 S HA -0.171 4.297 4.470 -0.003 0.000 0.228 89 S C 1.837 176.653 174.600 0.359 0.000 1.027 89 S CA 1.463 59.857 58.200 0.324 0.000 0.991 89 S CB -0.683 62.716 63.200 0.333 0.000 0.823 89 S HN 0.529 nan 8.310 nan 0.000 0.469 90 F N 2.749 122.766 119.950 0.111 0.000 2.084 90 F HA 0.079 4.603 4.527 -0.004 0.000 0.296 90 F C 2.305 178.012 175.800 -0.155 0.000 1.111 90 F CA 1.793 59.645 58.000 -0.246 0.000 1.224 90 F CB -0.732 38.048 39.000 -0.366 0.000 0.991 90 F HN 0.109 nan 8.300 nan 0.000 0.471 91 E N 0.584 120.728 120.200 -0.093 0.000 2.171 91 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 91 E C 1.809 178.339 176.600 -0.116 0.000 0.997 91 E CA 1.281 57.577 56.400 -0.173 0.000 0.810 91 E CB -0.552 29.128 29.700 -0.034 0.000 0.738 91 E HN 0.360 nan 8.360 nan 0.000 0.467 92 N N -0.500 118.213 118.700 0.022 0.000 2.494 92 N HA -0.062 4.676 4.740 -0.003 0.000 0.182 92 N C 1.512 177.126 175.510 0.174 0.000 1.076 92 N CA 0.292 53.391 53.050 0.082 0.000 0.908 92 N CB 0.126 38.743 38.487 0.217 0.000 0.967 92 N HN 0.045 nan 8.380 nan 0.000 0.449 93 V N 1.224 121.226 119.914 0.147 0.000 2.287 93 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 93 V C 2.592 178.715 176.094 0.049 0.000 1.053 93 V CA 1.719 64.106 62.300 0.145 0.000 1.027 93 V CB -0.393 31.383 31.823 -0.078 0.000 0.646 93 V HN 0.322 nan 8.190 nan 0.000 0.447 94 R N 0.127 120.564 120.500 -0.104 0.000 2.062 94 R HA -0.112 4.226 4.340 -0.003 0.000 0.231 94 R C 2.279 178.557 176.300 -0.036 0.000 1.136 94 R CA 1.684 57.744 56.100 -0.067 0.000 0.948 94 R CB -0.465 29.736 30.300 -0.166 0.000 0.845 94 R HN 0.461 nan 8.270 nan 0.000 0.430 95 A N 0.373 123.143 122.820 -0.083 0.000 1.969 95 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 95 A C 1.958 179.441 177.584 -0.167 0.000 1.169 95 A CA 1.634 53.606 52.037 -0.107 0.000 0.635 95 A CB -0.116 18.823 19.000 -0.102 0.000 0.810 95 A HN 0.431 nan 8.150 nan 0.000 0.445 96 K N -2.901 117.351 120.400 -0.246 0.000 2.509 96 K HA 0.089 4.406 4.320 -0.003 0.000 0.205 96 K C 1.630 177.974 176.600 -0.428 0.000 1.336 96 K CA 0.105 56.114 56.287 -0.463 0.000 0.912 96 K CB -0.260 31.757 32.500 -0.806 0.000 1.568 96 K HN 0.395 nan 8.250 nan 0.000 0.475 97 W N 0.370 121.692 121.300 0.037 0.000 2.407 97 W HA -0.090 4.568 4.660 -0.003 0.000 0.305 97 W C 2.148 178.674 176.519 0.010 0.000 1.196 97 W CA 0.834 58.205 57.345 0.043 0.000 1.311 97 W CB -0.545 28.961 29.460 0.077 0.000 1.135 97 W HN 0.205 nan 8.180 nan 0.000 0.514 98 Y N 2.003 122.358 120.300 0.091 0.000 2.097 98 Y HA -0.158 4.390 4.550 -0.004 0.000 0.282 98 Y C -0.737 175.121 175.900 -0.069 0.000 1.152 98 Y CA 1.249 59.336 58.100 -0.022 0.000 1.136 98 Y CB -2.023 36.416 38.460 -0.035 0.000 0.975 98 Y HN -0.197 nan 8.280 nan 0.000 0.498 99 P HA -0.199 nan 4.420 nan 0.000 0.215 99 P C 1.413 178.589 177.300 -0.206 0.000 1.153 99 P CA 2.453 65.343 63.100 -0.350 0.000 0.853 99 P CB -0.137 31.426 31.700 -0.228 0.000 0.788 100 E N -0.384 119.750 120.200 -0.109 0.000 2.047 100 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 100 E C 1.849 178.481 176.600 0.054 0.000 0.987 100 E CA 1.047 57.476 56.400 0.048 0.000 0.799 100 E CB -0.410 29.353 29.700 0.104 0.000 0.752 100 E HN -0.096 nan 8.360 nan 0.000 0.449 101 V N 1.021 120.816 119.914 -0.197 0.000 2.295 101 V HA -0.224 3.893 4.120 -0.003 0.000 0.246 101 V C 2.603 178.432 176.094 -0.442 0.000 1.049 101 V CA 2.001 63.928 62.300 -0.622 0.000 1.024 101 V CB -0.530 30.772 31.823 -0.868 0.000 0.648 101 V HN 0.188 nan 8.190 nan 0.000 0.447 102 R N -0.379 119.920 120.500 -0.334 0.000 2.115 102 R HA -0.129 4.209 4.340 -0.003 0.000 0.226 102 R C 2.219 178.396 176.300 -0.204 0.000 1.100 102 R CA 1.576 57.504 56.100 -0.287 0.000 0.980 102 R CB -0.964 29.064 30.300 -0.452 0.000 0.875 102 R HN 0.737 nan 8.270 nan 0.000 0.445 103 H N -0.980 117.934 119.070 -0.259 0.000 2.387 103 H HA -0.079 4.475 4.556 -0.004 0.000 0.299 103 H C 1.371 176.515 175.328 -0.306 0.000 1.090 103 H CA 2.231 58.117 56.048 -0.270 0.000 1.332 103 H CB 0.059 29.644 29.762 -0.295 0.000 1.386 103 H HN 0.351 nan 8.280 nan 0.000 0.516 104 H N -1.990 116.996 119.070 -0.140 0.000 2.486 104 H HA 0.223 4.777 4.556 -0.003 0.000 0.287 104 H C 0.240 175.490 175.328 -0.130 0.000 1.010 104 H CA 0.866 56.854 56.048 -0.099 0.000 1.324 104 H CB 0.355 30.238 29.762 0.203 0.000 1.446 104 H HN 0.255 nan 8.280 nan 0.000 0.537 105 C N 3.381 122.627 119.300 -0.090 0.000 3.002 105 C HA 0.194 4.652 4.460 -0.003 0.000 0.248 105 C C -1.343 173.522 174.990 -0.209 0.000 1.153 105 C CA -1.156 57.778 59.018 -0.139 0.000 1.502 105 C CB 1.222 28.968 27.740 0.010 0.000 1.805 105 C HN 0.293 nan 8.230 nan 0.000 0.450 106 P HA -0.118 nan 4.420 nan 0.000 0.228 106 P C 0.504 177.786 177.300 -0.030 0.000 1.151 106 P CA 1.627 64.656 63.100 -0.119 0.000 0.770 106 P CB -0.064 31.596 31.700 -0.065 0.000 0.786 107 H N -5.138 113.939 119.070 0.012 0.000 3.052 107 H HA 0.351 4.905 4.556 -0.004 0.000 0.257 107 H C -0.217 175.142 175.328 0.052 0.000 1.193 107 H CA -0.482 55.583 56.048 0.029 0.000 1.072 107 H CB -0.875 28.898 29.762 0.019 0.000 1.685 107 H HN -0.300 nan 8.280 nan 0.000 0.630 108 T N 5.005 119.548 114.554 -0.018 0.000 2.869 108 T HA 0.226 4.574 4.350 -0.003 0.000 0.295 108 T C -2.384 172.407 174.700 0.150 0.000 0.987 108 T CA -1.195 60.965 62.100 0.100 0.000 1.109 108 T CB 1.324 70.283 68.868 0.152 0.000 0.932 108 T HN 0.277 nan 8.240 nan 0.000 0.518 109 P HA 0.276 nan 4.420 nan 0.000 0.268 109 P C -0.788 176.606 177.300 0.157 0.000 1.205 109 P CA -0.163 63.011 63.100 0.122 0.000 0.771 109 P CB 0.608 32.360 31.700 0.088 0.000 0.858 110 I N 2.821 123.467 120.570 0.127 0.000 2.406 110 I HA 0.255 4.423 4.170 -0.003 0.000 0.290 110 I C -0.081 176.089 176.117 0.087 0.000 0.999 110 I CA -1.058 60.324 61.300 0.136 0.000 1.124 110 I CB 1.532 39.593 38.000 0.101 0.000 1.289 110 I HN 0.091 nan 8.210 nan 0.000 0.441 111 L N 6.614 127.885 121.223 0.079 0.000 2.295 111 L HA 0.393 4.731 4.340 -0.003 0.000 0.285 111 L C -0.461 176.454 176.870 0.075 0.000 1.035 111 L CA -0.382 54.486 54.840 0.046 0.000 0.806 111 L CB 1.402 43.450 42.059 -0.018 0.000 1.214 111 L HN 0.402 nan 8.230 nan 0.000 0.426 112 L N 5.049 126.349 121.223 0.128 0.000 2.281 112 L HA 0.533 4.871 4.340 -0.003 0.000 0.285 112 L C -0.672 176.327 176.870 0.215 0.000 1.074 112 L CA 0.111 55.093 54.840 0.237 0.000 0.817 112 L CB 1.157 43.420 42.059 0.340 0.000 1.168 112 L HN 0.315 nan 8.230 nan 0.000 0.434 113 V N 5.037 125.034 119.914 0.138 0.000 2.407 113 V HA 0.594 4.712 4.120 -0.003 0.000 0.291 113 V C 0.549 176.507 176.094 -0.226 0.000 1.018 113 V CA -0.546 61.709 62.300 -0.075 0.000 0.842 113 V CB 1.346 33.085 31.823 -0.140 0.000 0.996 113 V HN 0.887 nan 8.190 nan 0.000 0.426 114 G N 3.008 111.578 108.800 -0.384 0.000 2.320 114 G HA2 0.565 4.523 3.960 -0.003 0.000 0.300 114 G HA3 0.565 4.523 3.960 -0.003 0.000 0.300 114 G C 0.152 174.784 174.900 -0.447 0.000 1.126 114 G CA -0.048 44.592 45.100 -0.767 0.000 0.896 114 G HN 0.745 nan 8.290 nan 0.000 0.436 115 T N -0.675 113.624 114.554 -0.424 0.000 2.923 115 T HA 0.517 4.865 4.350 -0.003 0.000 0.281 115 T C 0.354 174.964 174.700 -0.150 0.000 0.995 115 T CA -0.759 61.213 62.100 -0.213 0.000 0.985 115 T CB 1.288 70.068 68.868 -0.148 0.000 1.114 115 T HN 0.653 nan 8.240 nan 0.000 0.548 116 K N -0.137 120.216 120.400 -0.078 0.000 3.125 116 K HA -0.145 4.173 4.320 -0.003 0.000 0.268 116 K C 0.640 177.205 176.600 -0.058 0.000 1.078 116 K CA 0.444 56.700 56.287 -0.052 0.000 0.775 116 K CB -1.735 30.741 32.500 -0.039 0.000 1.253 116 K HN 0.527 nan 8.250 nan 0.000 0.486 117 L N 1.881 123.066 121.223 -0.063 0.000 2.191 117 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 117 L C 2.176 179.022 176.870 -0.040 0.000 1.103 117 L CA 2.455 57.266 54.840 -0.049 0.000 0.769 117 L CB -0.268 41.762 42.059 -0.048 0.000 0.908 117 L HN 0.404 nan 8.230 nan 0.000 0.438 118 D N -0.845 119.524 120.400 -0.052 0.000 2.263 118 D HA -0.248 4.390 4.640 -0.003 0.000 0.208 118 D C 1.882 178.155 176.300 -0.045 0.000 0.971 118 D CA 1.286 55.252 54.000 -0.056 0.000 0.867 118 D CB -0.280 40.469 40.800 -0.084 0.000 0.929 118 D HN 0.486 nan 8.370 nan 0.000 0.492 119 L N -0.283 120.918 121.223 -0.038 0.000 2.477 119 L HA 0.159 4.497 4.340 -0.003 0.000 0.220 119 L C 2.757 179.618 176.870 -0.014 0.000 1.106 119 L CA -0.165 54.660 54.840 -0.025 0.000 0.851 119 L CB -0.163 41.884 42.059 -0.020 0.000 0.994 119 L HN -0.090 nan 8.230 nan 0.000 0.462 120 R N 0.665 121.157 120.500 -0.012 0.000 2.127 120 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 120 R C 1.037 177.336 176.300 -0.001 0.000 1.134 120 R CA 1.596 57.695 56.100 -0.002 0.000 0.975 120 R CB 0.067 30.369 30.300 0.004 0.000 0.865 120 R HN 0.338 nan 8.270 nan 0.000 0.447 121 D N -0.231 120.165 120.400 -0.007 0.000 2.349 121 D HA -0.044 4.594 4.640 -0.003 0.000 0.214 121 D C -0.519 175.776 176.300 -0.008 0.000 1.063 121 D CA 0.112 54.108 54.000 -0.006 0.000 0.847 121 D CB 0.076 40.871 40.800 -0.009 0.000 0.933 121 D HN 0.235 nan 8.370 nan 0.000 0.513 122 D N 0.997 121.391 120.400 -0.009 0.000 2.349 122 D HA 0.101 4.739 4.640 -0.003 0.000 0.266 122 D C 1.534 177.833 176.300 -0.003 0.000 1.293 122 D CA 0.131 54.126 54.000 -0.009 0.000 0.926 122 D CB 0.829 41.622 40.800 -0.011 0.000 1.090 122 D HN -0.016 nan 8.370 nan 0.000 0.502 123 K N 2.768 123.167 120.400 -0.002 0.000 2.074 123 K HA -0.236 4.082 4.320 -0.003 0.000 0.209 123 K C 1.919 178.521 176.600 0.004 0.000 1.048 123 K CA 2.536 58.824 56.287 0.001 0.000 0.926 123 K CB -1.695 30.805 32.500 0.000 0.000 0.713 123 K HN 0.715 nan 8.250 nan 0.000 0.444 124 D N -0.127 120.275 120.400 0.003 0.000 2.117 124 D HA -0.129 4.509 4.640 -0.003 0.000 0.198 124 D C 2.293 178.598 176.300 0.010 0.000 0.982 124 D CA 1.909 55.913 54.000 0.007 0.000 0.828 124 D CB -0.958 39.846 40.800 0.007 0.000 0.967 124 D HN 0.505 nan 8.370 nan 0.000 0.464 125 T N -0.008 114.551 114.554 0.008 0.000 2.708 125 T HA -0.038 4.310 4.350 -0.003 0.000 0.266 125 T C 2.246 176.954 174.700 0.013 0.000 1.037 125 T CA 1.036 63.143 62.100 0.011 0.000 1.146 125 T CB -0.282 68.591 68.868 0.008 0.000 0.865 125 T HN 0.485 nan 8.240 nan 0.000 0.435 126 I N 1.543 122.119 120.570 0.010 0.000 2.163 126 I HA -0.194 3.973 4.170 -0.003 0.000 0.243 126 I C 3.229 179.354 176.117 0.013 0.000 1.085 126 I CA 1.895 63.201 61.300 0.011 0.000 1.347 126 I CB -0.681 37.323 38.000 0.008 0.000 1.044 126 I HN 0.366 nan 8.210 nan 0.000 0.408 127 E N 1.130 121.337 120.200 0.011 0.000 2.058 127 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 127 E C 2.512 179.121 176.600 0.015 0.000 0.997 127 E CA 2.174 58.581 56.400 0.012 0.000 0.801 127 E CB -1.152 28.554 29.700 0.011 0.000 0.746 127 E HN 0.594 nan 8.360 nan 0.000 0.450 128 R N 0.195 120.705 120.500 0.017 0.000 2.115 128 R HA 0.277 4.615 4.340 -0.003 0.000 0.226 128 R C 2.624 178.938 176.300 0.024 0.000 1.100 128 R CA 1.282 57.394 56.100 0.021 0.000 0.980 128 R CB -1.164 29.150 30.300 0.023 0.000 0.875 128 R HN 0.516 nan 8.270 nan 0.000 0.445 129 L N -0.113 121.125 121.223 0.024 0.000 1.989 129 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 129 L C 3.038 179.922 176.870 0.024 0.000 1.071 129 L CA 2.088 56.944 54.840 0.027 0.000 0.749 129 L CB -0.383 41.691 42.059 0.026 0.000 0.890 129 L HN 0.406 nan 8.230 nan 0.000 0.431 130 R N 0.064 120.576 120.500 0.019 0.000 2.105 130 R HA -0.205 4.133 4.340 -0.003 0.000 0.239 130 R C 1.799 178.110 176.300 0.017 0.000 1.135 130 R CA 1.946 58.056 56.100 0.017 0.000 0.967 130 R CB -0.207 30.101 30.300 0.014 0.000 0.861 130 R HN 0.321 nan 8.270 nan 0.000 0.442 131 D N -0.057 120.354 120.400 0.018 0.000 2.182 131 D HA -0.104 4.534 4.640 -0.003 0.000 0.201 131 D C 1.213 177.525 176.300 0.020 0.000 0.986 131 D CA 1.119 55.129 54.000 0.018 0.000 0.847 131 D CB 0.125 40.936 40.800 0.018 0.000 0.942 131 D HN 0.002 nan 8.370 nan 0.000 0.467 132 K N -0.635 119.779 120.400 0.023 0.000 2.446 132 K HA 0.292 4.610 4.320 -0.003 0.000 0.203 132 K C 0.649 177.265 176.600 0.025 0.000 1.027 132 K CA 0.596 56.898 56.287 0.026 0.000 1.166 132 K CB -0.237 32.281 32.500 0.031 0.000 0.869 132 K HN 0.362 nan 8.250 nan 0.000 0.504 133 K N 0.135 120.549 120.400 0.022 0.000 3.167 133 K HA -0.172 4.146 4.320 -0.003 0.000 0.272 133 K C -0.052 176.563 176.600 0.025 0.000 1.137 133 K CA 1.616 57.916 56.287 0.021 0.000 0.800 133 K CB -2.851 29.661 32.500 0.020 0.000 1.253 133 K HN 0.448 nan 8.250 nan 0.000 0.497 134 L N -2.018 119.221 121.223 0.026 0.000 2.327 134 L HA 0.978 5.316 4.340 -0.003 0.000 0.258 134 L C 0.449 177.334 176.870 0.025 0.000 1.024 134 L CA -0.939 53.919 54.840 0.030 0.000 0.825 134 L CB 2.513 44.596 42.059 0.039 0.000 1.386 134 L HN 0.647 nan 8.230 nan 0.000 0.417 135 A N 0.568 123.402 122.820 0.023 0.000 2.556 135 A HA 0.907 5.225 4.320 -0.003 0.000 0.294 135 A C -2.853 174.737 177.584 0.010 0.000 1.091 135 A CA -1.436 50.611 52.037 0.015 0.000 0.704 135 A CB 1.543 20.549 19.000 0.010 0.000 1.300 135 A HN 0.380 nan 8.150 nan 0.000 0.406 136 P HA 0.276 nan 4.420 nan 0.000 0.269 136 P C -0.445 176.838 177.300 -0.028 0.000 1.215 136 P CA -0.205 62.897 63.100 0.003 0.000 0.780 136 P CB 0.253 31.959 31.700 0.009 0.000 0.898 137 I N 1.592 122.126 120.570 -0.059 0.000 2.496 137 I HA 0.089 4.257 4.170 -0.003 0.000 0.285 137 I C 1.328 177.405 176.117 -0.066 0.000 1.080 137 I CA 0.243 61.439 61.300 -0.174 0.000 1.404 137 I CB -0.117 37.653 38.000 -0.383 0.000 1.403 137 I HN 0.417 nan 8.210 nan 0.000 0.539 138 T N 2.864 117.380 114.554 -0.063 0.000 2.881 138 T HA 0.223 4.570 4.350 -0.003 0.000 0.278 138 T C 1.108 175.859 174.700 0.085 0.000 0.982 138 T CA -0.355 61.765 62.100 0.034 0.000 0.989 138 T CB 1.134 70.024 68.868 0.037 0.000 1.058 138 T HN 0.522 nan 8.240 nan 0.000 0.529 139 Y N 2.382 122.731 120.300 0.080 0.000 2.053 139 Y HA 0.005 4.553 4.550 -0.004 0.000 0.277 139 Y C -0.921 175.022 175.900 0.071 0.000 1.159 139 Y CA 1.818 60.024 58.100 0.176 0.000 1.125 139 Y CB -1.596 36.960 38.460 0.160 0.000 0.969 139 Y HN 0.511 nan 8.280 nan 0.000 0.492 140 P HA -0.219 nan 4.420 nan 0.000 0.216 140 P C 1.198 178.432 177.300 -0.110 0.000 1.153 140 P CA 2.472 65.585 63.100 0.022 0.000 0.858 140 P CB -0.124 31.618 31.700 0.070 0.000 0.789 141 Q N -1.075 118.660 119.800 -0.107 0.000 2.050 141 Q HA -0.084 4.254 4.340 -0.003 0.000 0.202 141 Q C 2.484 178.363 176.000 -0.201 0.000 0.980 141 Q CA 1.673 57.405 55.803 -0.119 0.000 0.840 141 Q CB -1.166 27.485 28.738 -0.145 0.000 0.898 141 Q HN 0.255 nan 8.270 nan 0.000 0.424 142 G N 1.207 109.761 108.800 -0.410 0.000 2.476 142 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.218 142 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.218 142 G C 1.373 175.533 174.900 -1.235 0.000 1.164 142 G CA 0.857 45.476 45.100 -0.802 0.000 0.768 142 G HN 0.243 nan 8.290 nan 0.000 0.560 143 L N 1.269 121.840 121.223 -1.086 0.000 2.093 143 L HA 0.201 4.539 4.340 -0.003 0.000 0.208 143 L C 3.051 179.722 176.870 -0.331 0.000 1.085 143 L CA 1.977 56.420 54.840 -0.661 0.000 0.755 143 L CB -0.677 41.143 42.059 -0.398 0.000 0.904 143 L HN 0.243 nan 8.230 nan 0.000 0.435 144 A N -0.907 121.766 122.820 -0.245 0.000 1.902 144 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 144 A C 2.313 179.801 177.584 -0.160 0.000 1.181 144 A CA 2.089 54.039 52.037 -0.144 0.000 0.623 144 A CB -0.679 18.270 19.000 -0.086 0.000 0.818 144 A HN 0.510 nan 8.150 nan 0.000 0.443 145 M N 0.406 119.902 119.600 -0.173 0.000 2.108 145 M HA -0.056 4.422 4.480 -0.003 0.000 0.261 145 M C 2.131 178.294 176.300 -0.228 0.000 1.066 145 M CA 1.792 56.956 55.300 -0.225 0.000 1.107 145 M CB -0.686 31.753 32.600 -0.268 0.000 1.356 145 M HN 0.374 nan 8.290 nan 0.000 0.406 146 A N -0.039 122.653 122.820 -0.214 0.000 1.908 146 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 146 A C 2.289 179.792 177.584 -0.135 0.000 1.181 146 A CA 2.040 53.997 52.037 -0.135 0.000 0.627 146 A CB -0.669 18.293 19.000 -0.062 0.000 0.818 146 A HN 0.604 nan 8.150 nan 0.000 0.445 147 R N -0.774 119.648 120.500 -0.130 0.000 2.075 147 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 147 R C 2.315 178.540 176.300 -0.125 0.000 1.126 147 R CA 1.427 57.467 56.100 -0.100 0.000 0.963 147 R CB -0.272 29.982 30.300 -0.077 0.000 0.858 147 R HN 0.803 nan 8.270 nan 0.000 0.435 148 E N 1.397 121.502 120.200 -0.158 0.000 2.153 148 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 148 E C 1.640 178.077 176.600 -0.271 0.000 0.988 148 E CA 1.180 57.477 56.400 -0.172 0.000 0.811 148 E CB 0.005 29.602 29.700 -0.171 0.000 0.746 148 E HN 0.520 nan 8.360 nan 0.000 0.466 149 I N -3.466 116.857 120.570 -0.412 0.000 3.883 149 I HA 0.388 4.555 4.170 -0.003 0.000 0.326 149 I C 1.035 176.835 176.117 -0.528 0.000 1.283 149 I CA 0.443 61.229 61.300 -0.857 0.000 1.161 149 I CB 0.287 37.610 38.000 -1.129 0.000 1.012 149 I HN 0.122 nan 8.210 nan 0.000 0.421 150 G N 2.399 111.054 108.800 -0.241 0.000 2.246 150 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.273 150 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.273 150 G C 0.192 175.053 174.900 -0.065 0.000 1.055 150 G CA 0.429 45.468 45.100 -0.102 0.000 0.851 150 G HN 0.788 nan 8.290 nan 0.000 0.500 151 S N -1.454 114.200 115.700 -0.078 0.000 2.603 151 S HA 0.559 5.027 4.470 -0.003 0.000 0.268 151 S C 1.708 176.317 174.600 0.015 0.000 1.317 151 S CA -0.036 58.154 58.200 -0.016 0.000 1.012 151 S CB 2.011 65.213 63.200 0.004 0.000 0.926 151 S HN 1.557 nan 8.310 nan 0.000 0.539 152 V N -2.305 117.629 119.914 0.034 0.000 2.951 152 V HA 0.399 4.517 4.120 -0.003 0.000 0.255 152 V C 0.341 176.461 176.094 0.044 0.000 1.088 152 V CA 0.927 63.249 62.300 0.037 0.000 1.109 152 V CB -1.242 30.604 31.823 0.039 0.000 0.724 152 V HN 0.801 nan 8.190 nan 0.000 0.471 153 K N -0.574 119.860 120.400 0.056 0.000 2.569 153 K HA 0.442 4.760 4.320 -0.003 0.000 0.259 153 K C -1.899 174.774 176.600 0.121 0.000 0.932 153 K CA -0.516 55.814 56.287 0.071 0.000 0.833 153 K CB 1.974 34.493 32.500 0.033 0.000 1.340 153 K HN 0.190 nan 8.250 nan 0.000 0.429 154 Y N 4.755 125.056 120.300 0.002 0.000 2.335 154 Y HA 0.644 5.192 4.550 -0.003 0.000 0.339 154 Y C -1.530 174.383 175.900 0.021 0.000 0.987 154 Y CA -0.723 57.371 58.100 -0.011 0.000 1.140 154 Y CB 0.645 39.052 38.460 -0.088 0.000 1.173 154 Y HN 0.465 nan 8.280 nan 0.000 0.486 155 L N 6.068 126.941 121.223 -0.583 0.000 2.386 155 L HA 0.530 4.868 4.340 -0.003 0.000 0.271 155 L C -0.840 175.651 176.870 -0.632 0.000 0.993 155 L CA -0.836 53.711 54.840 -0.488 0.000 0.819 155 L CB 2.406 44.319 42.059 -0.242 0.000 1.294 155 L HN 0.564 nan 8.230 nan 0.000 0.414 156 E N 1.849 121.798 120.200 -0.419 0.000 2.195 156 E HA 0.652 4.999 4.350 -0.003 0.000 0.271 156 E C -1.077 175.429 176.600 -0.156 0.000 0.923 156 E CA -0.701 55.535 56.400 -0.272 0.000 0.790 156 E CB 2.441 32.062 29.700 -0.130 0.000 1.155 156 E HN 0.691 nan 8.360 nan 0.000 0.402 157 C N -0.311 118.908 119.300 -0.135 0.000 3.321 157 C HA 0.770 5.228 4.460 -0.003 0.000 0.329 157 C C -0.713 174.241 174.990 -0.059 0.000 1.394 157 C CA -0.938 58.033 59.018 -0.078 0.000 1.291 157 C CB 1.357 29.059 27.740 -0.062 0.000 1.606 157 C HN 0.623 nan 8.230 nan 0.000 0.463 158 S N 0.169 115.852 115.700 -0.028 0.000 2.659 158 S HA 0.637 5.104 4.470 -0.003 0.000 0.312 158 S C 0.813 175.428 174.600 0.023 0.000 1.114 158 S CA 0.293 58.480 58.200 -0.022 0.000 1.063 158 S CB 1.333 64.503 63.200 -0.050 0.000 0.996 158 S HN 2.008 nan 8.310 nan 0.000 0.478 159 A N 4.668 127.539 122.820 0.085 0.000 1.972 159 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 159 A C 1.856 179.530 177.584 0.150 0.000 1.169 159 A CA 1.507 53.659 52.037 0.190 0.000 0.635 159 A CB -0.622 18.569 19.000 0.318 0.000 0.810 159 A HN 0.861 nan 8.150 nan 0.000 0.446 160 L N 0.091 121.248 121.223 -0.110 0.000 2.044 160 L HA -0.072 4.266 4.340 -0.003 0.000 0.205 160 L C 2.615 179.343 176.870 -0.236 0.000 1.075 160 L CA 2.843 57.374 54.840 -0.514 0.000 0.747 160 L CB -0.660 40.939 42.059 -0.766 0.000 0.903 160 L HN 0.505 nan 8.230 nan 0.000 0.435 161 T N -4.672 109.798 114.554 -0.139 0.000 3.057 161 T HA 0.042 4.390 4.350 -0.003 0.000 0.254 161 T C 1.047 175.729 174.700 -0.030 0.000 1.094 161 T CA 0.518 62.568 62.100 -0.083 0.000 1.088 161 T CB -0.028 68.796 68.868 -0.075 0.000 0.934 161 T HN 0.555 nan 8.240 nan 0.000 0.497 162 Q N -0.488 119.312 119.800 -0.001 0.000 2.305 162 Q HA -0.208 4.130 4.340 -0.003 0.000 0.203 162 Q C 0.401 176.419 176.000 0.029 0.000 0.663 162 Q CA 0.714 56.541 55.803 0.039 0.000 1.389 162 Q CB -1.568 27.198 28.738 0.046 0.000 1.566 162 Q HN 0.669 nan 8.270 nan 0.000 0.755 163 R N 0.679 121.180 120.500 0.002 0.000 2.502 163 R HA 0.157 4.495 4.340 -0.003 0.000 0.292 163 R C 1.345 177.644 176.300 -0.003 0.000 0.998 163 R CA 1.546 57.643 56.100 -0.005 0.000 1.056 163 R CB -0.111 30.177 30.300 -0.021 0.000 0.939 163 R HN 0.408 nan 8.270 nan 0.000 0.411 164 G N 3.619 112.419 108.800 0.001 0.000 2.196 164 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.268 164 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.268 164 G C 0.477 175.383 174.900 0.010 0.000 0.975 164 G CA 0.485 45.580 45.100 -0.008 0.000 0.648 164 G HN 0.588 nan 8.290 nan 0.000 0.538 165 L N 0.757 122.014 121.223 0.058 0.000 2.023 165 L HA 0.265 4.603 4.340 -0.003 0.000 0.205 165 L C 2.639 179.623 176.870 0.190 0.000 1.073 165 L CA 3.056 57.971 54.840 0.125 0.000 0.745 165 L CB -0.576 41.586 42.059 0.172 0.000 0.900 165 L HN 0.326 nan 8.230 nan 0.000 0.435 166 K N -1.358 119.167 120.400 0.208 0.000 2.103 166 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 166 K C 1.862 178.547 176.600 0.141 0.000 1.048 166 K CA 1.875 58.320 56.287 0.263 0.000 0.930 166 K CB -0.183 32.454 32.500 0.228 0.000 0.716 166 K HN 0.401 nan 8.250 nan 0.000 0.444 167 T N 0.832 115.427 114.554 0.068 0.000 2.699 167 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 167 T C 1.826 176.492 174.700 -0.057 0.000 1.036 167 T CA 1.467 63.574 62.100 0.011 0.000 1.147 167 T CB -0.215 68.651 68.868 -0.004 0.000 0.862 167 T HN 0.014 nan 8.240 nan 0.000 0.446 168 V N 0.681 120.521 119.914 -0.123 0.000 2.252 168 V HA -0.187 3.930 4.120 -0.003 0.000 0.249 168 V C 2.091 177.930 176.094 -0.424 0.000 1.056 168 V CA 1.865 63.977 62.300 -0.313 0.000 1.022 168 V CB -0.709 30.831 31.823 -0.472 0.000 0.641 168 V HN 0.449 nan 8.190 nan 0.000 0.445 169 F N -0.011 119.765 119.950 -0.289 0.000 2.293 169 F HA -0.038 4.488 4.527 -0.002 0.000 0.297 169 F C 2.201 177.914 175.800 -0.145 0.000 1.089 169 F CA 1.203 58.995 58.000 -0.347 0.000 1.377 169 F CB -0.551 37.877 39.000 -0.953 0.000 1.051 169 F HN 0.173 nan 8.300 nan 0.000 0.511 170 D N 0.283 120.724 120.400 0.069 0.000 2.104 170 D HA -0.150 4.488 4.640 -0.003 0.000 0.194 170 D C 2.158 178.474 176.300 0.027 0.000 0.994 170 D CA 1.239 55.281 54.000 0.070 0.000 0.830 170 D CB -0.289 40.554 40.800 0.071 0.000 0.959 170 D HN 0.193 nan 8.370 nan 0.000 0.452 171 E N 0.542 120.734 120.200 -0.014 0.000 2.072 171 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 171 E C 2.125 178.710 176.600 -0.025 0.000 0.985 171 E CA 0.843 57.230 56.400 -0.021 0.000 0.801 171 E CB -0.311 29.364 29.700 -0.041 0.000 0.750 171 E HN 0.224 nan 8.360 nan 0.000 0.452 172 A N 1.466 124.249 122.820 -0.062 0.000 1.883 172 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 172 A C 2.352 179.943 177.584 0.011 0.000 1.186 172 A CA 1.385 53.394 52.037 -0.047 0.000 0.624 172 A CB -0.752 18.187 19.000 -0.101 0.000 0.822 172 A HN 0.175 nan 8.150 nan 0.000 0.444 173 I N -0.757 119.837 120.570 0.039 0.000 2.179 173 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 173 I C 2.664 178.807 176.117 0.043 0.000 1.088 173 I CA 1.339 62.674 61.300 0.059 0.000 1.357 173 I CB -0.337 37.714 38.000 0.085 0.000 1.051 173 I HN 0.277 nan 8.210 nan 0.000 0.409 174 R N 0.912 121.433 120.500 0.035 0.000 2.152 174 R HA -0.072 4.266 4.340 -0.003 0.000 0.232 174 R C 2.294 178.611 176.300 0.028 0.000 1.117 174 R CA 1.313 57.431 56.100 0.031 0.000 0.981 174 R CB -0.615 29.702 30.300 0.027 0.000 0.870 174 R HN 0.376 nan 8.270 nan 0.000 0.451 175 A N 0.790 123.625 122.820 0.024 0.000 1.972 175 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 175 A C 2.320 179.923 177.584 0.032 0.000 1.169 175 A CA 1.300 53.353 52.037 0.027 0.000 0.635 175 A CB -0.148 18.866 19.000 0.023 0.000 0.810 175 A HN 0.110 nan 8.150 nan 0.000 0.446 176 V N -0.921 119.012 119.914 0.031 0.000 2.492 176 V HA 0.020 4.138 4.120 -0.003 0.000 0.241 176 V C 2.151 178.264 176.094 0.033 0.000 1.041 176 V CA 1.243 63.563 62.300 0.032 0.000 1.057 176 V CB -0.330 31.511 31.823 0.030 0.000 0.711 176 V HN 0.507 nan 8.190 nan 0.000 0.468 177 L N -0.236 121.007 121.223 0.034 0.000 2.554 177 L HA 0.500 4.838 4.340 -0.003 0.000 0.225 177 L C 1.172 178.059 176.870 0.029 0.000 1.104 177 L CA 0.700 55.559 54.840 0.032 0.000 0.866 177 L CB -0.266 41.815 42.059 0.037 0.000 1.047 177 L HN 0.536 nan 8.230 nan 0.000 0.468 178 G N 0.000 108.817 108.800 0.028 0.000 5.446 178 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 178 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 178 G CA 0.000 45.115 45.100 0.025 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925