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 3n2n_1_C DATA FIRST_RESID 36 DATA SEQUENCE SMAcYGGFDL YFILDKSGSV LHHWNEIYYF VEQLAHKFIS PQLRMSFIVF DATA SEQUENCE STRGTTLMKL TEDREQIRQG LEELQKVLPG GDTYMHEGFE RASEQIYYEN DATA SEQUENCE RQGYRTASVI IALTDGELHE DLFFYSEREA NRSRDLGAIV YAVGVKDFNE DATA SEQUENCE TQLARIADSK DHVFPVNDGF QALQGIIHSI LKKSc 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.544 174.600 -0.093 0.000 1.055 36 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 36 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 37 M N 2.686 122.235 119.600 -0.085 0.000 2.619 37 M HA 0.165 4.644 4.480 -0.001 0.000 0.251 37 M C 1.063 177.275 176.300 -0.147 0.000 1.106 37 M CA 0.594 55.834 55.300 -0.102 0.000 1.086 37 M CB -0.384 32.176 32.600 -0.066 0.000 1.465 37 M HN 0.737 nan 8.290 nan 0.000 0.506 38 A N 0.910 123.636 122.820 -0.157 0.000 2.511 38 A HA 0.169 4.488 4.320 -0.001 0.000 0.242 38 A C 0.607 178.006 177.584 -0.308 0.000 1.069 38 A CA -0.696 51.236 52.037 -0.175 0.000 0.763 38 A CB -0.302 18.620 19.000 -0.130 0.000 1.001 38 A HN 0.661 nan 8.150 nan 0.000 0.498 39 c N 1.399 119.854 118.600 -0.241 0.000 2.705 39 c HA 0.514 5.083 4.570 -0.001 0.000 0.382 39 c C -0.043 173.866 174.090 -0.302 0.000 1.322 39 c CA -1.112 55.048 56.329 -0.282 0.000 2.290 39 c CB -1.105 41.334 42.510 -0.118 0.000 2.650 39 c HN 0.622 nan 8.230 nan 0.000 0.695 40 Y N 0.940 121.219 120.300 -0.034 0.000 2.327 40 Y HA 0.458 5.007 4.550 -0.001 0.000 0.336 40 Y C 1.442 177.350 175.900 0.013 0.000 1.035 40 Y CA 0.649 58.738 58.100 -0.018 0.000 1.165 40 Y CB 0.881 39.301 38.460 -0.067 0.000 1.181 40 Y HN 0.943 nan 8.280 nan 0.000 0.494 41 G N 1.919 110.842 108.800 0.204 0.000 2.484 41 G HA2 0.261 4.221 3.960 -0.001 0.000 0.218 41 G HA3 0.261 4.221 3.960 -0.001 0.000 0.218 41 G C 0.535 175.485 174.900 0.082 0.000 1.130 41 G CA 0.693 45.893 45.100 0.166 0.000 0.784 41 G HN 0.895 nan 8.290 nan 0.000 0.543 42 G N -1.563 107.310 108.800 0.123 0.000 2.690 42 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 42 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 42 G C -2.055 172.931 174.900 0.143 0.000 1.403 42 G CA -0.705 44.437 45.100 0.070 0.000 0.864 42 G HN 0.080 nan 8.290 nan 0.000 0.480 43 F N 1.837 121.728 119.950 -0.097 0.000 2.745 43 F HA 0.482 5.009 4.527 -0.001 0.000 0.343 43 F C -1.609 174.092 175.800 -0.166 0.000 1.196 43 F CA -2.063 55.843 58.000 -0.156 0.000 1.021 43 F CB 1.866 40.767 39.000 -0.165 0.000 1.297 43 F HN 0.231 nan 8.300 nan 0.000 0.486 44 D N 6.249 126.697 120.400 0.080 0.000 2.381 44 D HA 0.327 4.966 4.640 -0.001 0.000 0.235 44 D C -1.033 175.064 176.300 -0.339 0.000 1.068 44 D CA -0.158 53.704 54.000 -0.230 0.000 0.832 44 D CB 2.489 43.222 40.800 -0.111 0.000 1.101 44 D HN 0.417 nan 8.370 nan 0.000 0.515 45 L N 3.629 124.495 121.223 -0.594 0.000 2.280 45 L HA 0.364 4.703 4.340 -0.001 0.000 0.287 45 L C -1.615 174.927 176.870 -0.546 0.000 1.023 45 L CA -0.636 53.901 54.840 -0.505 0.000 0.819 45 L CB 0.521 42.217 42.059 -0.605 0.000 1.212 45 L HN 0.210 nan 8.230 nan 0.000 0.420 46 Y N 5.310 125.490 120.300 -0.201 0.000 2.369 46 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 46 Y C -0.575 175.245 175.900 -0.133 0.000 0.961 46 Y CA -0.384 57.661 58.100 -0.092 0.000 1.186 46 Y CB 0.762 39.192 38.460 -0.050 0.000 1.139 46 Y HN 0.401 nan 8.280 nan 0.000 0.494 47 F N 4.468 124.558 119.950 0.233 0.000 2.421 47 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 47 F C 0.143 176.065 175.800 0.204 0.000 1.115 47 F CA -0.453 57.686 58.000 0.233 0.000 1.160 47 F CB 0.460 39.641 39.000 0.301 0.000 1.123 47 F HN 0.278 nan 8.300 nan 0.000 0.508 48 I N 5.874 126.606 120.570 0.271 0.000 2.328 48 I HA 0.289 4.459 4.170 -0.001 0.000 0.287 48 I C -0.827 175.509 176.117 0.364 0.000 1.012 48 I CA -0.369 61.066 61.300 0.225 0.000 1.195 48 I CB 0.834 38.767 38.000 -0.112 0.000 1.350 48 I HN 0.383 nan 8.210 nan 0.000 0.464 49 L N 5.380 126.826 121.223 0.372 0.000 2.305 49 L HA 0.402 4.741 4.340 -0.001 0.000 0.284 49 L C -0.105 176.688 176.870 -0.129 0.000 1.013 49 L CA -0.726 54.256 54.840 0.236 0.000 0.819 49 L CB 1.575 43.812 42.059 0.296 0.000 1.227 49 L HN 0.478 nan 8.230 nan 0.000 0.417 50 D N 3.873 124.077 120.400 -0.326 0.000 2.358 50 D HA 0.022 4.662 4.640 -0.001 0.000 0.258 50 D C 0.410 176.544 176.300 -0.277 0.000 1.223 50 D CA 0.101 53.585 54.000 -0.861 0.000 0.886 50 D CB 0.986 41.593 40.800 -0.321 0.000 1.120 50 D HN 0.609 nan 8.370 nan 0.000 0.482 51 K N 0.935 121.058 120.400 -0.462 0.000 2.537 51 K HA 0.175 4.495 4.320 -0.001 0.000 0.206 51 K C 0.442 176.869 176.600 -0.288 0.000 1.041 51 K CA -0.729 55.322 56.287 -0.393 0.000 1.090 51 K CB 0.231 32.344 32.500 -0.645 0.000 0.833 51 K HN 0.196 nan 8.250 nan 0.000 0.493 52 S N -0.527 115.044 115.700 -0.215 0.000 2.608 52 S HA 0.208 4.677 4.470 -0.001 0.000 0.261 52 S C 1.516 176.077 174.600 -0.066 0.000 1.314 52 S CA -0.185 57.955 58.200 -0.100 0.000 0.992 52 S CB 0.979 64.162 63.200 -0.027 0.000 0.935 52 S HN 0.302 nan 8.310 nan 0.000 0.564 53 G N 0.848 109.629 108.800 -0.033 0.000 2.469 53 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 53 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 53 G C 1.610 176.507 174.900 -0.005 0.000 1.136 53 G CA 1.100 46.184 45.100 -0.025 0.000 0.759 53 G HN 1.123 nan 8.290 nan 0.000 0.562 54 S N 0.248 115.961 115.700 0.021 0.000 2.474 54 S HA -0.038 4.432 4.470 -0.001 0.000 0.235 54 S C 1.921 176.567 174.600 0.075 0.000 0.997 54 S CA 1.258 59.489 58.200 0.051 0.000 0.949 54 S CB -0.189 63.041 63.200 0.050 0.000 0.766 54 S HN 0.778 nan 8.310 nan 0.000 0.517 55 V N -1.090 118.862 119.914 0.064 0.000 3.421 55 V HA 0.425 4.545 4.120 -0.001 0.000 0.316 55 V C 1.579 177.765 176.094 0.153 0.000 1.347 55 V CA -0.095 62.288 62.300 0.138 0.000 1.183 55 V CB -0.522 31.385 31.823 0.140 0.000 1.092 55 V HN 0.315 nan 8.190 nan 0.000 0.433 56 L N 1.205 122.440 121.223 0.021 0.000 2.051 56 L HA -0.172 4.168 4.340 -0.001 0.000 0.214 56 L C 2.410 179.201 176.870 -0.132 0.000 1.076 56 L CA 2.231 56.995 54.840 -0.127 0.000 0.758 56 L CB -0.936 40.935 42.059 -0.314 0.000 0.890 56 L HN 0.535 nan 8.230 nan 0.000 0.433 57 H N -2.332 116.816 119.070 0.131 0.000 2.533 57 H HA 0.121 4.677 4.556 -0.001 0.000 0.271 57 H C 0.725 175.951 175.328 -0.171 0.000 1.000 57 H CA 0.659 56.707 56.048 0.001 0.000 1.149 57 H CB 0.003 29.746 29.762 -0.031 0.000 1.375 57 H HN 0.598 nan 8.280 nan 0.000 0.582 58 H N -2.124 117.049 119.070 0.171 0.000 3.233 58 H HA -0.005 4.550 4.556 -0.001 0.000 0.263 58 H C 1.793 177.195 175.328 0.123 0.000 1.168 58 H CA -0.426 55.700 56.048 0.129 0.000 1.159 58 H CB 0.333 30.162 29.762 0.112 0.000 1.593 58 H HN 0.314 nan 8.280 nan 0.000 0.580 59 W N 2.900 124.244 121.300 0.074 0.000 2.342 59 W HA -0.242 4.417 4.660 -0.001 0.000 0.297 59 W C 1.333 177.893 176.519 0.069 0.000 1.213 59 W CA 1.987 59.355 57.345 0.038 0.000 1.251 59 W CB 0.081 29.531 29.460 -0.016 0.000 1.136 59 W HN 0.362 nan 8.180 nan 0.000 0.526 60 N N 0.739 119.454 118.700 0.025 0.000 2.069 60 N HA -0.281 4.459 4.740 -0.001 0.000 0.191 60 N C 1.477 176.947 175.510 -0.067 0.000 1.031 60 N CA 2.058 55.087 53.050 -0.035 0.000 0.852 60 N CB -1.342 37.143 38.487 -0.003 0.000 1.018 60 N HN 0.341 nan 8.380 nan 0.000 0.423 61 E N 0.432 120.604 120.200 -0.047 0.000 2.058 61 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 61 E C 2.147 178.713 176.600 -0.057 0.000 0.997 61 E CA 1.231 57.627 56.400 -0.005 0.000 0.801 61 E CB -0.131 29.611 29.700 0.071 0.000 0.746 61 E HN 0.429 nan 8.360 nan 0.000 0.450 62 I N 0.079 120.527 120.570 -0.203 0.000 2.179 62 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 62 I C 2.453 178.274 176.117 -0.493 0.000 1.088 62 I CA 1.255 62.340 61.300 -0.359 0.000 1.357 62 I CB -0.398 37.322 38.000 -0.467 0.000 1.051 62 I HN 0.190 nan 8.210 nan 0.000 0.409 63 Y N 0.563 120.331 120.300 -0.887 0.000 2.128 63 Y HA -0.396 4.154 4.550 -0.001 0.000 0.284 63 Y C 2.630 178.312 175.900 -0.363 0.000 1.154 63 Y CA 1.876 59.545 58.100 -0.719 0.000 1.149 63 Y CB -0.630 37.423 38.460 -0.678 0.000 0.976 63 Y HN 0.147 nan 8.280 nan 0.000 0.505 64 Y N -0.375 119.634 120.300 -0.485 0.000 2.165 64 Y HA -0.342 4.208 4.550 -0.001 0.000 0.286 64 Y C 2.285 177.903 175.900 -0.471 0.000 1.155 64 Y CA 1.836 59.649 58.100 -0.479 0.000 1.164 64 Y CB -0.719 37.594 38.460 -0.245 0.000 0.978 64 Y HN 0.309 nan 8.280 nan 0.000 0.513 65 F N -0.291 119.402 119.950 -0.429 0.000 2.095 65 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 65 F C 2.064 177.642 175.800 -0.371 0.000 1.104 65 F CA 2.050 59.829 58.000 -0.368 0.000 1.232 65 F CB -0.710 38.199 39.000 -0.152 0.000 0.987 65 F HN -0.106 nan 8.300 nan 0.000 0.475 66 V N 0.298 120.010 119.914 -0.337 0.000 2.307 66 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 66 V C 2.374 178.006 176.094 -0.770 0.000 1.045 66 V CA 2.178 64.072 62.300 -0.677 0.000 1.024 66 V CB -0.777 30.478 31.823 -0.947 0.000 0.651 66 V HN 0.419 nan 8.190 nan 0.000 0.449 67 E N -0.226 119.391 120.200 -0.972 0.000 2.058 67 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 67 E C 2.324 178.404 176.600 -0.868 0.000 0.997 67 E CA 1.404 57.191 56.400 -1.022 0.000 0.801 67 E CB -0.012 28.952 29.700 -1.227 0.000 0.746 67 E HN 0.521 nan 8.360 nan 0.000 0.450 68 Q N 0.271 119.601 119.800 -0.784 0.000 2.119 68 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 68 Q C 2.432 178.339 176.000 -0.156 0.000 0.972 68 Q CA 0.813 56.296 55.803 -0.533 0.000 0.847 68 Q CB -0.261 27.969 28.738 -0.847 0.000 0.903 68 Q HN 0.410 nan 8.270 nan 0.000 0.433 69 L N -0.030 121.134 121.223 -0.099 0.000 2.056 69 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 69 L C 2.379 179.319 176.870 0.116 0.000 1.078 69 L CA 1.055 55.933 54.840 0.064 0.000 0.749 69 L CB -0.588 41.521 42.059 0.083 0.000 0.901 69 L HN 0.133 nan 8.230 nan 0.000 0.433 70 A N -0.688 122.114 122.820 -0.029 0.000 1.883 70 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 70 A C 1.976 179.624 177.584 0.107 0.000 1.186 70 A CA 1.672 53.738 52.037 0.048 0.000 0.624 70 A CB -0.998 17.983 19.000 -0.030 0.000 0.822 70 A HN 0.517 nan 8.150 nan 0.000 0.444 71 H N -1.179 117.844 119.070 -0.079 0.000 2.457 71 H HA -0.005 4.551 4.556 -0.001 0.000 0.294 71 H C 1.646 176.889 175.328 -0.143 0.000 1.064 71 H CA 0.818 56.808 56.048 -0.097 0.000 1.330 71 H CB 0.241 29.928 29.762 -0.124 0.000 1.395 71 H HN 0.230 nan 8.280 nan 0.000 0.541 72 K N 0.518 120.855 120.400 -0.105 0.000 2.296 72 K HA 0.005 4.324 4.320 -0.001 0.000 0.200 72 K C -0.419 175.794 176.600 -0.646 0.000 1.048 72 K CA 0.533 56.562 56.287 -0.429 0.000 0.966 72 K CB 0.312 32.421 32.500 -0.651 0.000 0.754 72 K HN 0.135 nan 8.250 nan 0.000 0.466 73 F N 0.867 120.819 119.950 0.002 0.000 2.564 73 F HA 0.261 4.788 4.527 -0.000 0.000 0.368 73 F C 1.105 176.904 175.800 -0.002 0.000 1.127 73 F CA -0.836 57.163 58.000 -0.002 0.000 1.170 73 F CB 0.373 39.362 39.000 -0.019 0.000 1.397 73 F HN -0.178 nan 8.300 nan 0.000 0.493 74 I N -1.822 118.821 120.570 0.120 0.000 3.883 74 I HA 0.224 4.393 4.170 -0.001 0.000 0.326 74 I C 0.933 177.084 176.117 0.057 0.000 1.283 74 I CA 0.018 61.361 61.300 0.071 0.000 1.161 74 I CB 0.157 38.174 38.000 0.028 0.000 1.012 74 I HN 0.345 nan 8.210 nan 0.000 0.421 75 S N 2.775 118.523 115.700 0.080 0.000 2.546 75 S HA 0.180 4.649 4.470 -0.001 0.000 0.290 75 S C -1.260 173.352 174.600 0.020 0.000 1.290 75 S CA -0.803 57.429 58.200 0.054 0.000 1.069 75 S CB 0.584 63.831 63.200 0.079 0.000 0.846 75 S HN 0.128 nan 8.310 nan 0.000 0.495 76 P HA -0.070 nan 4.420 nan 0.000 0.228 76 P C 1.004 178.288 177.300 -0.026 0.000 1.151 76 P CA 0.895 63.984 63.100 -0.018 0.000 0.770 76 P CB 0.065 31.757 31.700 -0.014 0.000 0.786 77 Q N -1.135 118.664 119.800 -0.003 0.000 2.226 77 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 77 Q C 0.621 176.621 176.000 -0.000 0.000 0.975 77 Q CA 0.522 56.333 55.803 0.014 0.000 0.866 77 Q CB -0.294 28.475 28.738 0.051 0.000 0.915 77 Q HN 0.235 nan 8.270 nan 0.000 0.440 78 L N 1.250 122.433 121.223 -0.067 0.000 2.264 78 L HA 0.250 4.589 4.340 -0.001 0.000 0.289 78 L C -0.701 176.019 176.870 -0.250 0.000 1.044 78 L CA -0.013 54.669 54.840 -0.263 0.000 0.807 78 L CB 0.869 42.716 42.059 -0.353 0.000 1.192 78 L HN -0.137 nan 8.230 nan 0.000 0.425 79 R N 6.407 126.721 120.500 -0.309 0.000 2.604 79 R HA 0.768 5.107 4.340 -0.001 0.000 0.287 79 R C -0.642 175.439 176.300 -0.365 0.000 0.970 79 R CA -0.721 55.216 56.100 -0.272 0.000 0.946 79 R CB 1.842 32.011 30.300 -0.218 0.000 1.127 79 R HN 0.822 nan 8.270 nan 0.000 0.473 80 M N -1.243 118.166 119.600 -0.319 0.000 2.575 80 M HA 0.541 5.020 4.480 -0.001 0.000 0.284 80 M C -1.162 174.903 176.300 -0.393 0.000 1.253 80 M CA -0.762 54.341 55.300 -0.327 0.000 0.861 80 M CB 2.525 35.063 32.600 -0.104 0.000 1.733 80 M HN 0.410 nan 8.290 nan 0.000 0.462 81 S N 1.030 116.542 115.700 -0.314 0.000 2.536 81 S HA 0.847 5.316 4.470 -0.001 0.000 0.287 81 S C -1.860 172.777 174.600 0.061 0.000 1.101 81 S CA -0.535 57.536 58.200 -0.214 0.000 0.950 81 S CB 1.190 64.363 63.200 -0.044 0.000 1.056 81 S HN 0.529 nan 8.310 nan 0.000 0.481 82 F N 3.808 123.856 119.950 0.164 0.000 2.402 82 F HA 0.592 5.118 4.527 -0.001 0.000 0.355 82 F C 0.045 175.952 175.800 0.178 0.000 1.123 82 F CA -1.308 56.805 58.000 0.188 0.000 1.021 82 F CB 0.864 39.933 39.000 0.116 0.000 1.160 82 F HN 0.365 nan 8.300 nan 0.000 0.451 83 I N 4.269 125.079 120.570 0.400 0.000 2.433 83 I HA 0.548 4.717 4.170 -0.001 0.000 0.292 83 I C -0.552 175.740 176.117 0.292 0.000 1.001 83 I CA -1.159 60.313 61.300 0.285 0.000 1.119 83 I CB 1.947 40.082 38.000 0.226 0.000 1.289 83 I HN 0.380 nan 8.210 nan 0.000 0.438 84 V N 3.714 123.767 119.914 0.231 0.000 2.769 84 V HA 0.756 4.875 4.120 -0.001 0.000 0.312 84 V C -0.825 175.398 176.094 0.215 0.000 1.058 84 V CA -0.690 61.714 62.300 0.173 0.000 0.952 84 V CB 1.609 33.469 31.823 0.062 0.000 1.019 84 V HN 0.642 nan 8.190 nan 0.000 0.445 85 F N 1.970 121.952 119.950 0.053 0.000 2.591 85 F HA 0.932 5.459 4.527 -0.000 0.000 0.309 85 F C 0.053 175.866 175.800 0.021 0.000 1.098 85 F CA 0.229 58.247 58.000 0.030 0.000 0.937 85 F CB 1.459 40.486 39.000 0.044 0.000 1.250 85 F HN 0.824 nan 8.300 nan 0.000 0.447 86 S N 0.693 116.471 115.700 0.131 0.000 4.274 86 S HA 0.200 4.669 4.470 -0.001 0.000 0.171 86 S C 0.966 175.683 174.600 0.195 0.000 1.154 86 S CA 0.478 58.740 58.200 0.103 0.000 1.145 86 S CB 0.236 63.408 63.200 -0.045 0.000 1.986 86 S HN 0.600 nan 8.310 nan 0.000 0.795 87 T N 2.559 117.147 114.554 0.057 0.000 2.788 87 T HA 0.155 4.504 4.350 -0.001 0.000 0.268 87 T C 0.712 175.292 174.700 -0.200 0.000 1.044 87 T CA 1.229 63.286 62.100 -0.071 0.000 1.139 87 T CB -0.329 68.483 68.868 -0.094 0.000 0.867 87 T HN 0.369 nan 8.240 nan 0.000 0.454 88 R N -0.404 120.054 120.500 -0.069 0.000 2.888 88 R HA 0.593 4.932 4.340 -0.001 0.000 0.266 88 R C -0.319 176.014 176.300 0.055 0.000 1.020 88 R CA -0.862 55.205 56.100 -0.055 0.000 0.963 88 R CB 1.785 32.042 30.300 -0.071 0.000 1.197 88 R HN 0.209 nan 8.270 nan 0.000 0.481 89 G N 0.469 109.297 108.800 0.046 0.000 2.343 89 G HA2 0.501 4.460 3.960 -0.001 0.000 0.319 89 G HA3 0.501 4.460 3.960 -0.001 0.000 0.319 89 G C -0.805 174.135 174.900 0.068 0.000 1.126 89 G CA -0.136 45.026 45.100 0.103 0.000 0.889 89 G HN 0.375 nan 8.290 nan 0.000 0.457 90 T N 0.681 115.290 114.554 0.092 0.000 2.912 90 T HA 0.414 4.763 4.350 -0.001 0.000 0.299 90 T C -0.146 174.613 174.700 0.099 0.000 1.052 90 T CA -0.484 61.658 62.100 0.070 0.000 0.996 90 T CB 1.813 70.709 68.868 0.046 0.000 1.070 90 T HN 0.349 nan 8.240 nan 0.000 0.465 91 T N 3.204 117.811 114.554 0.088 0.000 2.739 91 T HA 0.194 4.543 4.350 -0.001 0.000 0.298 91 T C 1.468 176.231 174.700 0.106 0.000 0.929 91 T CA -0.349 61.817 62.100 0.110 0.000 1.014 91 T CB 0.238 69.160 68.868 0.090 0.000 0.914 91 T HN 0.510 nan 8.240 nan 0.000 0.509 92 L N 3.594 124.906 121.223 0.150 0.000 2.131 92 L HA 0.366 4.705 4.340 -0.001 0.000 0.206 92 L C 0.751 177.707 176.870 0.143 0.000 1.087 92 L CA 1.080 56.011 54.840 0.151 0.000 0.767 92 L CB 0.133 42.313 42.059 0.203 0.000 0.917 92 L HN 0.551 nan 8.230 nan 0.000 0.441 93 M N 0.776 120.459 119.600 0.138 0.000 2.183 93 M HA 0.294 4.774 4.480 -0.001 0.000 0.277 93 M C -1.200 175.083 176.300 -0.028 0.000 0.995 93 M CA -0.658 54.658 55.300 0.027 0.000 0.969 93 M CB 1.387 33.955 32.600 -0.053 0.000 1.659 93 M HN -0.133 nan 8.290 nan 0.000 0.462 94 K N 2.460 122.847 120.400 -0.022 0.000 2.276 94 K HA 0.179 4.499 4.320 -0.001 0.000 0.259 94 K C -0.300 176.255 176.600 -0.076 0.000 1.001 94 K CA -0.574 55.703 56.287 -0.016 0.000 0.927 94 K CB 0.645 33.139 32.500 -0.010 0.000 0.969 94 K HN 0.677 nan 8.250 nan 0.000 0.490 95 L N 1.683 122.874 121.223 -0.053 0.000 2.640 95 L HA -0.082 4.258 4.340 -0.001 0.000 0.280 95 L C 0.108 176.905 176.870 -0.121 0.000 1.229 95 L CA 1.581 56.340 54.840 -0.135 0.000 0.919 95 L CB -0.096 41.911 42.059 -0.086 0.000 1.168 95 L HN 0.676 nan 8.230 nan 0.000 0.496 96 T N 3.057 117.507 114.554 -0.174 0.000 2.932 96 T HA 0.328 4.677 4.350 -0.001 0.000 0.318 96 T C 0.360 174.976 174.700 -0.140 0.000 1.265 96 T CA 0.036 62.057 62.100 -0.132 0.000 1.036 96 T CB 1.107 69.906 68.868 -0.115 0.000 1.209 96 T HN 0.817 nan 8.240 nan 0.000 0.484 97 E N 1.728 121.868 120.200 -0.100 0.000 2.447 97 E HA 0.127 4.477 4.350 -0.001 0.000 0.195 97 E C -0.006 176.558 176.600 -0.060 0.000 1.028 97 E CA -0.174 56.175 56.400 -0.085 0.000 0.876 97 E CB 0.199 29.858 29.700 -0.069 0.000 0.885 97 E HN 0.511 nan 8.360 nan 0.000 0.500 98 D N 0.654 121.021 120.400 -0.055 0.000 2.339 98 D HA 0.064 4.703 4.640 -0.001 0.000 0.256 98 D C 0.632 176.916 176.300 -0.026 0.000 1.214 98 D CA -0.205 53.774 54.000 -0.034 0.000 0.877 98 D CB 0.873 41.656 40.800 -0.029 0.000 1.111 98 D HN -0.103 nan 8.370 nan 0.000 0.478 99 R N 2.117 122.612 120.500 -0.009 0.000 2.189 99 R HA -0.018 4.322 4.340 -0.001 0.000 0.218 99 R C 1.509 177.824 176.300 0.024 0.000 1.074 99 R CA 0.737 56.844 56.100 0.011 0.000 0.991 99 R CB 0.038 30.348 30.300 0.017 0.000 0.883 99 R HN 0.506 nan 8.270 nan 0.000 0.457 100 E N 0.151 120.360 120.200 0.014 0.000 2.072 100 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 100 E C 1.752 178.369 176.600 0.028 0.000 0.985 100 E CA 0.880 57.293 56.400 0.022 0.000 0.801 100 E CB 0.092 29.799 29.700 0.012 0.000 0.750 100 E HN 0.293 nan 8.360 nan 0.000 0.452 101 Q N 0.266 120.073 119.800 0.011 0.000 2.124 101 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 101 Q C 2.435 178.448 176.000 0.021 0.000 0.977 101 Q CA 0.736 56.543 55.803 0.006 0.000 0.850 101 Q CB -0.267 28.456 28.738 -0.025 0.000 0.901 101 Q HN 0.370 nan 8.270 nan 0.000 0.429 102 I N 0.338 120.916 120.570 0.014 0.000 2.252 102 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 102 I C 2.714 178.944 176.117 0.188 0.000 1.102 102 I CA 0.985 62.325 61.300 0.066 0.000 1.385 102 I CB -0.278 37.743 38.000 0.037 0.000 1.064 102 I HN 0.154 nan 8.210 nan 0.000 0.414 103 R N 0.976 121.557 120.500 0.136 0.000 2.083 103 R HA -0.242 4.097 4.340 -0.001 0.000 0.237 103 R C 2.245 178.631 176.300 0.143 0.000 1.137 103 R CA 1.875 58.062 56.100 0.145 0.000 0.951 103 R CB -0.200 30.158 30.300 0.097 0.000 0.851 103 R HN 0.442 nan 8.270 nan 0.000 0.434 104 Q N -0.917 118.952 119.800 0.115 0.000 2.119 104 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 104 Q C 2.109 178.196 176.000 0.146 0.000 0.972 104 Q CA 1.320 57.184 55.803 0.103 0.000 0.847 104 Q CB -0.140 28.640 28.738 0.070 0.000 0.903 104 Q HN 0.574 nan 8.270 nan 0.000 0.433 105 G N 1.030 109.959 108.800 0.215 0.000 2.418 105 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 105 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 105 G C 1.402 176.506 174.900 0.340 0.000 1.158 105 G CA 0.505 45.825 45.100 0.366 0.000 0.771 105 G HN 0.170 nan 8.290 nan 0.000 0.545 106 L N -0.013 121.390 121.223 0.301 0.000 2.046 106 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 106 L C 2.897 179.875 176.870 0.181 0.000 1.077 106 L CA 1.201 56.141 54.840 0.167 0.000 0.747 106 L CB -0.403 41.736 42.059 0.134 0.000 0.896 106 L HN 0.290 nan 8.230 nan 0.000 0.432 107 E N 0.075 120.357 120.200 0.136 0.000 2.058 107 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 107 E C 2.089 178.706 176.600 0.028 0.000 0.997 107 E CA 1.504 57.945 56.400 0.068 0.000 0.801 107 E CB -0.037 29.702 29.700 0.066 0.000 0.746 107 E HN 0.512 nan 8.360 nan 0.000 0.450 108 E N 0.611 120.850 120.200 0.065 0.000 2.077 108 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 108 E C 2.199 178.826 176.600 0.044 0.000 0.989 108 E CA 0.747 57.178 56.400 0.051 0.000 0.800 108 E CB -0.075 29.676 29.700 0.085 0.000 0.746 108 E HN 0.217 nan 8.360 nan 0.000 0.452 109 L N 1.070 122.346 121.223 0.087 0.000 2.079 109 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 109 L C 2.781 179.707 176.870 0.094 0.000 1.081 109 L CA 0.967 55.909 54.840 0.170 0.000 0.752 109 L CB -0.347 41.807 42.059 0.160 0.000 0.896 109 L HN 0.234 nan 8.230 nan 0.000 0.433 110 Q N 0.917 120.550 119.800 -0.279 0.000 2.170 110 Q HA -0.208 4.132 4.340 -0.001 0.000 0.203 110 Q C 1.728 177.608 176.000 -0.200 0.000 0.976 110 Q CA 1.505 56.924 55.803 -0.640 0.000 0.858 110 Q CB 0.120 28.451 28.738 -0.678 0.000 0.907 110 Q HN 0.475 nan 8.270 nan 0.000 0.433 111 K N -0.248 120.087 120.400 -0.108 0.000 2.444 111 K HA 0.123 4.443 4.320 -0.001 0.000 0.193 111 K C 0.274 176.796 176.600 -0.130 0.000 1.024 111 K CA -0.241 55.991 56.287 -0.091 0.000 1.077 111 K CB 0.633 33.091 32.500 -0.071 0.000 0.833 111 K HN -0.050 nan 8.250 nan 0.000 0.517 112 V N 2.466 122.280 119.914 -0.166 0.000 2.617 112 V HA -0.082 4.037 4.120 -0.001 0.000 0.304 112 V C -0.147 175.612 176.094 -0.559 0.000 1.040 112 V CA 0.080 62.118 62.300 -0.436 0.000 1.149 112 V CB 0.423 31.779 31.823 -0.777 0.000 0.914 112 V HN 0.130 nan 8.190 nan 0.000 0.487 113 L N 9.506 130.466 121.223 -0.439 0.000 2.294 113 L HA 0.621 4.960 4.340 -0.001 0.000 0.283 113 L C -2.272 174.370 176.870 -0.381 0.000 1.015 113 L CA -1.751 52.880 54.840 -0.349 0.000 0.831 113 L CB 1.243 43.179 42.059 -0.205 0.000 1.217 113 L HN 0.423 nan 8.230 nan 0.000 0.420 114 P HA 0.538 nan 4.420 nan 0.000 0.266 114 P C -0.443 176.744 177.300 -0.190 0.000 1.195 114 P CA -0.096 62.825 63.100 -0.298 0.000 0.768 114 P CB 0.799 32.390 31.700 -0.182 0.000 0.838 115 G N -0.133 108.573 108.800 -0.156 0.000 2.361 115 G HA2 0.553 4.513 3.960 -0.001 0.000 0.299 115 G HA3 0.553 4.513 3.960 -0.001 0.000 0.299 115 G C -0.597 174.261 174.900 -0.070 0.000 1.544 115 G CA 0.446 45.487 45.100 -0.097 0.000 0.860 115 G HN 0.814 nan 8.290 nan 0.000 0.610 116 G N -0.051 108.733 108.800 -0.025 0.000 2.660 116 G HA2 0.199 4.159 3.960 -0.001 0.000 0.247 116 G HA3 0.199 4.159 3.960 -0.001 0.000 0.247 116 G C -0.335 174.601 174.900 0.061 0.000 1.328 116 G CA 0.098 45.203 45.100 0.009 0.000 0.884 116 G HN 0.934 nan 8.290 nan 0.000 0.531 117 D N -0.637 119.837 120.400 0.123 0.000 2.398 117 D HA 0.479 5.119 4.640 -0.001 0.000 0.264 117 D C 0.489 176.942 176.300 0.254 0.000 1.263 117 D CA 0.628 54.767 54.000 0.232 0.000 1.037 117 D CB 0.345 41.402 40.800 0.428 0.000 1.101 117 D HN 0.405 nan 8.370 nan 0.000 0.551 118 T N 0.842 115.564 114.554 0.281 0.000 3.390 118 T HA 0.163 4.512 4.350 -0.001 0.000 0.351 118 T C -0.525 174.349 174.700 0.289 0.000 1.759 118 T CA -0.392 61.884 62.100 0.293 0.000 1.561 118 T CB -0.542 68.402 68.868 0.126 0.000 1.011 118 T HN 0.181 nan 8.240 nan 0.000 0.689 119 Y N 2.370 122.791 120.300 0.201 0.000 2.767 119 Y HA 0.308 4.858 4.550 -0.001 0.000 0.354 119 Y C 1.559 177.356 175.900 -0.171 0.000 1.292 119 Y CA -1.036 57.105 58.100 0.068 0.000 1.749 119 Y CB -0.082 38.381 38.460 0.005 0.000 1.841 119 Y HN 0.528 nan 8.280 nan 0.000 0.454 120 M N 0.761 120.216 119.600 -0.240 0.000 2.213 120 M HA -0.230 4.250 4.480 -0.001 0.000 0.263 120 M C 2.557 178.643 176.300 -0.356 0.000 1.062 120 M CA 1.719 56.490 55.300 -0.881 0.000 1.105 120 M CB -0.170 32.017 32.600 -0.689 0.000 1.385 120 M HN 0.740 nan 8.290 nan 0.000 0.417 121 H N -0.861 118.157 119.070 -0.087 0.000 2.422 121 H HA -0.157 4.399 4.556 -0.001 0.000 0.298 121 H C 1.302 176.677 175.328 0.078 0.000 1.098 121 H CA 1.768 57.834 56.048 0.030 0.000 1.315 121 H CB -0.807 28.997 29.762 0.071 0.000 1.382 121 H HN 0.564 nan 8.280 nan 0.000 0.523 122 E N 0.785 120.685 120.200 -0.500 0.000 2.106 122 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 122 E C 2.615 179.171 176.600 -0.073 0.000 0.984 122 E CA 0.676 56.929 56.400 -0.245 0.000 0.806 122 E CB -0.201 29.356 29.700 -0.238 0.000 0.750 122 E HN 0.682 nan 8.360 nan 0.000 0.458 123 G N 0.847 109.577 108.800 -0.117 0.000 2.446 123 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 123 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 123 G C 1.291 176.122 174.900 -0.114 0.000 1.168 123 G CA 0.549 45.601 45.100 -0.081 0.000 0.771 123 G HN 0.151 nan 8.290 nan 0.000 0.551 124 F N 0.991 120.873 119.950 -0.113 0.000 2.234 124 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 124 F C 2.763 178.534 175.800 -0.048 0.000 1.087 124 F CA 1.381 59.339 58.000 -0.069 0.000 1.340 124 F CB -0.043 38.916 39.000 -0.070 0.000 1.031 124 F HN 0.188 nan 8.300 nan 0.000 0.500 125 E N -0.156 120.123 120.200 0.131 0.000 2.077 125 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 125 E C 2.332 178.953 176.600 0.034 0.000 0.989 125 E CA 0.763 57.207 56.400 0.073 0.000 0.800 125 E CB -0.054 29.685 29.700 0.064 0.000 0.746 125 E HN 0.231 nan 8.360 nan 0.000 0.452 126 R N 0.248 120.762 120.500 0.023 0.000 2.096 126 R HA -0.062 4.277 4.340 -0.001 0.000 0.235 126 R C 2.143 178.448 176.300 0.007 0.000 1.127 126 R CA 1.153 57.270 56.100 0.029 0.000 0.968 126 R CB -0.737 29.594 30.300 0.052 0.000 0.861 126 R HN 0.156 nan 8.270 nan 0.000 0.440 127 A N 0.532 123.313 122.820 -0.064 0.000 1.873 127 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 127 A C 2.408 179.833 177.584 -0.265 0.000 1.186 127 A CA 1.639 53.529 52.037 -0.245 0.000 0.616 127 A CB -0.510 18.282 19.000 -0.347 0.000 0.823 127 A HN 0.253 nan 8.150 nan 0.000 0.442 128 S N -0.207 115.433 115.700 -0.101 0.000 2.382 128 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 128 S C 1.832 176.456 174.600 0.039 0.000 1.027 128 S CA 1.621 59.803 58.200 -0.029 0.000 0.991 128 S CB -0.313 62.903 63.200 0.027 0.000 0.823 128 S HN 0.689 nan 8.310 nan 0.000 0.469 129 E N 1.035 121.262 120.200 0.045 0.000 2.085 129 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 129 E C 2.392 179.101 176.600 0.182 0.000 0.994 129 E CA 1.200 57.660 56.400 0.101 0.000 0.801 129 E CB -0.128 29.610 29.700 0.064 0.000 0.743 129 E HN 0.564 nan 8.360 nan 0.000 0.453 130 Q N 0.166 120.047 119.800 0.134 0.000 2.079 130 Q HA -0.123 4.216 4.340 -0.001 0.000 0.200 130 Q C 2.342 178.493 176.000 0.252 0.000 0.974 130 Q CA 1.003 56.942 55.803 0.225 0.000 0.840 130 Q CB -0.090 28.822 28.738 0.290 0.000 0.898 130 Q HN 0.335 nan 8.270 nan 0.000 0.430 131 I N -0.048 120.570 120.570 0.080 0.000 2.163 131 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 131 I C 2.320 178.520 176.117 0.138 0.000 1.085 131 I CA 1.391 62.737 61.300 0.078 0.000 1.347 131 I CB -0.373 37.585 38.000 -0.069 0.000 1.044 131 I HN 0.212 nan 8.210 nan 0.000 0.408 132 Y N 0.796 121.130 120.300 0.058 0.000 2.128 132 Y HA -0.400 4.148 4.550 -0.002 0.000 0.284 132 Y C 2.624 178.580 175.900 0.093 0.000 1.154 132 Y CA 2.044 60.183 58.100 0.065 0.000 1.149 132 Y CB -0.717 37.781 38.460 0.063 0.000 0.976 132 Y HN 0.252 nan 8.280 nan 0.000 0.505 133 Y N 1.136 121.488 120.300 0.086 0.000 2.145 133 Y HA -0.211 4.339 4.550 -0.001 0.000 0.286 133 Y C 2.216 178.099 175.900 -0.029 0.000 1.145 133 Y CA 2.170 60.274 58.100 0.007 0.000 1.148 133 Y CB -0.451 38.067 38.460 0.096 0.000 0.981 133 Y HN 0.137 nan 8.280 nan 0.000 0.507 134 E N 0.438 120.574 120.200 -0.106 0.000 2.110 134 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 134 E C 1.831 178.335 176.600 -0.161 0.000 0.988 134 E CA 1.089 57.396 56.400 -0.155 0.000 0.804 134 E CB -0.531 29.228 29.700 0.099 0.000 0.745 134 E HN 0.552 nan 8.360 nan 0.000 0.458 135 N N 1.121 119.742 118.700 -0.132 0.000 2.137 135 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 135 N C 1.617 177.006 175.510 -0.202 0.000 1.017 135 N CA 0.849 53.820 53.050 -0.133 0.000 0.859 135 N CB -0.274 38.133 38.487 -0.134 0.000 1.002 135 N HN 0.201 nan 8.380 nan 0.000 0.428 136 R N 0.492 120.795 120.500 -0.328 0.000 2.241 136 R HA -0.021 4.318 4.340 -0.001 0.000 0.224 136 R C 1.316 177.483 176.300 -0.221 0.000 1.101 136 R CA 0.647 56.568 56.100 -0.299 0.000 0.995 136 R CB -0.116 29.975 30.300 -0.349 0.000 0.870 136 R HN 0.385 nan 8.270 nan 0.000 0.463 137 Q N -0.363 119.313 119.800 -0.207 0.000 2.297 137 Q HA 0.021 4.361 4.340 -0.001 0.000 0.204 137 Q C 1.413 177.356 176.000 -0.095 0.000 0.962 137 Q CA 1.120 56.874 55.803 -0.082 0.000 0.879 137 Q CB 0.018 28.788 28.738 0.053 0.000 0.947 137 Q HN 0.568 nan 8.270 nan 0.000 0.462 138 G N -0.111 108.629 108.800 -0.100 0.000 2.136 138 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.242 138 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.242 138 G C -0.397 174.383 174.900 -0.200 0.000 0.989 138 G CA 0.023 45.027 45.100 -0.159 0.000 0.682 138 G HN 0.278 nan 8.290 nan 0.000 0.522 139 Y N -0.231 120.051 120.300 -0.031 0.000 2.307 139 Y HA 0.532 5.081 4.550 -0.001 0.000 0.324 139 Y C 1.172 177.086 175.900 0.024 0.000 1.238 139 Y CA -0.602 57.498 58.100 -0.001 0.000 1.280 139 Y CB 0.720 39.184 38.460 0.007 0.000 1.248 139 Y HN 0.186 nan 8.280 nan 0.000 0.508 140 R N 1.828 122.453 120.500 0.207 0.000 2.291 140 R HA 0.260 4.599 4.340 -0.001 0.000 0.333 140 R C -1.229 175.222 176.300 0.251 0.000 1.082 140 R CA 0.149 56.357 56.100 0.181 0.000 0.948 140 R CB -0.141 30.235 30.300 0.127 0.000 1.009 140 R HN 0.700 nan 8.270 nan 0.000 0.460 141 T N 3.115 117.800 114.554 0.217 0.000 2.841 141 T HA 0.426 4.775 4.350 -0.001 0.000 0.283 141 T C -0.597 174.138 174.700 0.057 0.000 1.000 141 T CA -0.606 61.591 62.100 0.162 0.000 0.977 141 T CB 1.800 70.747 68.868 0.133 0.000 0.979 141 T HN 0.644 nan 8.240 nan 0.000 0.446 142 A N 2.697 125.375 122.820 -0.236 0.000 2.539 142 A HA 0.517 4.837 4.320 -0.001 0.000 0.306 142 A C 0.417 177.982 177.584 -0.031 0.000 1.392 142 A CA -0.447 51.296 52.037 -0.490 0.000 1.060 142 A CB -0.254 17.977 19.000 -1.281 0.000 1.134 142 A HN 0.656 nan 8.150 nan 0.000 0.542 143 S N 1.870 117.611 115.700 0.069 0.000 2.404 143 S HA 0.436 4.905 4.470 -0.001 0.000 0.309 143 S C -0.146 174.585 174.600 0.219 0.000 1.076 143 S CA -0.392 57.939 58.200 0.218 0.000 1.095 143 S CB 0.699 64.029 63.200 0.218 0.000 0.972 143 S HN 0.494 nan 8.310 nan 0.000 0.484 144 V N 5.312 125.395 119.914 0.281 0.000 2.495 144 V HA 0.485 4.605 4.120 -0.001 0.000 0.298 144 V C -0.185 176.063 176.094 0.256 0.000 1.031 144 V CA -0.666 61.796 62.300 0.270 0.000 0.871 144 V CB 1.581 33.581 31.823 0.294 0.000 0.988 144 V HN 0.752 nan 8.190 nan 0.000 0.432 145 I N 5.445 126.157 120.570 0.237 0.000 2.377 145 I HA 0.477 4.647 4.170 -0.001 0.000 0.293 145 I C -0.566 175.658 176.117 0.178 0.000 0.987 145 I CA -0.331 61.063 61.300 0.156 0.000 1.185 145 I CB 1.635 39.685 38.000 0.082 0.000 1.341 145 I HN 0.451 nan 8.210 nan 0.000 0.455 146 I N 6.297 126.895 120.570 0.047 0.000 2.354 146 I HA 0.436 4.606 4.170 -0.001 0.000 0.286 146 I C 0.118 176.310 176.117 0.126 0.000 1.007 146 I CA -0.408 60.961 61.300 0.115 0.000 1.167 146 I CB 1.514 39.539 38.000 0.042 0.000 1.320 146 I HN 0.559 nan 8.210 nan 0.000 0.458 147 A N 8.012 130.921 122.820 0.148 0.000 2.249 147 A HA 0.633 4.953 4.320 -0.001 0.000 0.314 147 A C -0.533 177.123 177.584 0.121 0.000 1.290 147 A CA -0.465 51.658 52.037 0.145 0.000 0.893 147 A CB 0.476 19.591 19.000 0.191 0.000 1.165 147 A HN 0.575 nan 8.150 nan 0.000 0.530 148 L N 2.796 124.088 121.223 0.115 0.000 2.257 148 L HA 0.632 4.971 4.340 -0.001 0.000 0.290 148 L C 0.430 177.343 176.870 0.071 0.000 1.044 148 L CA 0.408 55.246 54.840 -0.003 0.000 0.810 148 L CB 0.607 42.616 42.059 -0.083 0.000 1.193 148 L HN 0.866 nan 8.230 nan 0.000 0.425 149 T N 0.504 115.071 114.554 0.022 0.000 2.786 149 T HA 0.216 4.566 4.350 -0.001 0.000 0.316 149 T C 0.027 174.727 174.700 -0.000 0.000 1.503 149 T CA -0.488 61.655 62.100 0.072 0.000 1.019 149 T CB 1.430 70.420 68.868 0.204 0.000 1.415 149 T HN 0.666 nan 8.240 nan 0.000 0.496 150 D N 0.379 120.797 120.400 0.029 0.000 2.349 150 D HA 0.241 4.880 4.640 -0.001 0.000 0.215 150 D C 1.574 177.936 176.300 0.103 0.000 1.016 150 D CA 0.976 55.002 54.000 0.043 0.000 0.870 150 D CB -0.457 40.355 40.800 0.021 0.000 0.917 150 D HN 1.219 nan 8.370 nan 0.000 0.524 151 G N 0.476 109.320 108.800 0.075 0.000 2.168 151 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.263 151 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.263 151 G C 0.017 174.972 174.900 0.092 0.000 0.977 151 G CA 0.206 45.352 45.100 0.076 0.000 0.659 151 G HN 0.481 nan 8.290 nan 0.000 0.533 152 E N 0.713 120.949 120.200 0.061 0.000 1.972 152 E HA 0.310 4.659 4.350 -0.001 0.000 0.292 152 E C 0.338 176.905 176.600 -0.055 0.000 1.193 152 E CA -0.222 56.211 56.400 0.054 0.000 1.228 152 E CB 0.209 29.938 29.700 0.049 0.000 1.167 152 E HN 0.229 nan 8.360 nan 0.000 0.479 153 L N 2.790 123.986 121.223 -0.044 0.000 2.307 153 L HA 0.290 4.629 4.340 -0.001 0.000 0.284 153 L C 0.585 177.486 176.870 0.051 0.000 1.023 153 L CA -0.701 54.051 54.840 -0.147 0.000 0.810 153 L CB 0.884 42.697 42.059 -0.411 0.000 1.231 153 L HN 0.419 nan 8.230 nan 0.000 0.423 154 H N 1.759 120.874 119.070 0.075 0.000 2.757 154 H HA -0.015 4.540 4.556 -0.001 0.000 0.370 154 H C 0.873 176.246 175.328 0.075 0.000 1.172 154 H CA 0.004 56.093 56.048 0.069 0.000 1.426 154 H CB 0.911 30.689 29.762 0.027 0.000 1.438 154 H HN 0.615 nan 8.280 nan 0.000 0.612 155 E N 0.918 121.229 120.200 0.184 0.000 2.048 155 E HA -0.243 4.106 4.350 -0.001 0.000 0.202 155 E C 0.829 177.440 176.600 0.017 0.000 1.021 155 E CA 1.801 58.257 56.400 0.092 0.000 0.825 155 E CB 0.183 29.895 29.700 0.020 0.000 0.756 155 E HN 0.563 nan 8.360 nan 0.000 0.454 156 D N 0.197 120.539 120.400 -0.096 0.000 2.144 156 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 156 D C 2.165 178.155 176.300 -0.517 0.000 0.978 156 D CA 0.750 54.527 54.000 -0.371 0.000 0.833 156 D CB -0.190 40.409 40.800 -0.335 0.000 0.961 156 D HN 0.290 nan 8.370 nan 0.000 0.470 157 L N -0.333 120.785 121.223 -0.175 0.000 2.083 157 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 157 L C 2.384 179.243 176.870 -0.020 0.000 1.083 157 L CA 0.678 55.472 54.840 -0.077 0.000 0.752 157 L CB -0.369 41.611 42.059 -0.133 0.000 0.899 157 L HN -0.052 nan 8.230 nan 0.000 0.433 158 F N -0.043 119.861 119.950 -0.077 0.000 2.146 158 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 158 F C 2.373 178.124 175.800 -0.081 0.000 1.096 158 F CA 1.135 59.102 58.000 -0.056 0.000 1.275 158 F CB -0.523 38.458 39.000 -0.030 0.000 1.008 158 F HN -0.075 nan 8.300 nan 0.000 0.480 159 F N -0.493 119.438 119.950 -0.032 0.000 2.069 159 F HA -0.327 4.199 4.527 -0.002 0.000 0.298 159 F C 2.175 177.900 175.800 -0.126 0.000 1.113 159 F CA 1.820 59.728 58.000 -0.154 0.000 1.214 159 F CB -0.762 38.043 39.000 -0.325 0.000 0.978 159 F HN -0.038 nan 8.300 nan 0.000 0.474 160 Y N -0.052 120.321 120.300 0.123 0.000 2.224 160 Y HA -0.174 4.375 4.550 -0.002 0.000 0.289 160 Y C 2.819 178.645 175.900 -0.123 0.000 1.146 160 Y CA 1.121 59.161 58.100 -0.100 0.000 1.182 160 Y CB -1.578 36.609 38.460 -0.454 0.000 0.983 160 Y HN 0.021 nan 8.280 nan 0.000 0.524 161 S N -0.352 115.377 115.700 0.049 0.000 2.368 161 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 161 S C 2.018 176.459 174.600 -0.264 0.000 1.030 161 S CA 1.422 59.558 58.200 -0.106 0.000 0.999 161 S CB -0.256 62.825 63.200 -0.199 0.000 0.844 161 S HN 0.554 nan 8.310 nan 0.000 0.459 162 E N 1.104 121.200 120.200 -0.173 0.000 2.072 162 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 162 E C 2.338 178.765 176.600 -0.289 0.000 0.985 162 E CA 0.643 56.906 56.400 -0.228 0.000 0.801 162 E CB -0.039 29.550 29.700 -0.186 0.000 0.750 162 E HN 0.311 nan 8.360 nan 0.000 0.452 163 R N 0.387 120.708 120.500 -0.299 0.000 2.083 163 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 163 R C 1.958 178.162 176.300 -0.160 0.000 1.137 163 R CA 1.692 57.650 56.100 -0.236 0.000 0.951 163 R CB -0.018 30.177 30.300 -0.176 0.000 0.851 163 R HN 0.133 nan 8.270 nan 0.000 0.434 164 E N 0.110 120.223 120.200 -0.144 0.000 2.152 164 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 164 E C 1.833 178.306 176.600 -0.211 0.000 0.983 164 E CA 1.042 57.383 56.400 -0.099 0.000 0.818 164 E CB -0.160 29.560 29.700 0.033 0.000 0.758 164 E HN 0.450 nan 8.360 nan 0.000 0.467 165 A N 1.974 124.481 122.820 -0.521 0.000 1.902 165 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 165 A C 1.934 179.382 177.584 -0.227 0.000 1.181 165 A CA 1.491 53.172 52.037 -0.592 0.000 0.623 165 A CB -0.463 18.059 19.000 -0.796 0.000 0.818 165 A HN 0.140 nan 8.150 nan 0.000 0.443 166 N N -0.312 118.267 118.700 -0.202 0.000 2.120 166 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 166 N C 1.814 177.277 175.510 -0.078 0.000 1.024 166 N CA 1.481 54.453 53.050 -0.130 0.000 0.852 166 N CB -0.511 37.895 38.487 -0.136 0.000 1.003 166 N HN 0.639 nan 8.380 nan 0.000 0.424 167 R N 0.734 121.194 120.500 -0.067 0.000 2.081 167 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 167 R C 1.939 178.241 176.300 0.004 0.000 1.131 167 R CA 1.481 57.566 56.100 -0.024 0.000 0.960 167 R CB -0.115 30.177 30.300 -0.014 0.000 0.856 167 R HN 0.094 nan 8.270 nan 0.000 0.436 168 S N 0.470 116.184 115.700 0.023 0.000 2.359 168 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 168 S C 1.856 176.472 174.600 0.026 0.000 1.035 168 S CA 1.381 59.614 58.200 0.054 0.000 1.018 168 S CB -0.249 63.048 63.200 0.161 0.000 0.876 168 S HN 0.414 nan 8.310 nan 0.000 0.448 169 R N 0.963 121.464 120.500 0.002 0.000 2.091 169 R HA -0.097 4.243 4.340 -0.001 0.000 0.238 169 R C 1.785 178.082 176.300 -0.006 0.000 1.136 169 R CA 1.542 57.633 56.100 -0.015 0.000 0.959 169 R CB -0.407 29.862 30.300 -0.052 0.000 0.856 169 R HN 0.352 nan 8.270 nan 0.000 0.437 170 D N 0.620 121.017 120.400 -0.006 0.000 2.182 170 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 170 D C 1.677 177.993 176.300 0.027 0.000 0.986 170 D CA 1.088 55.092 54.000 0.006 0.000 0.847 170 D CB -0.019 40.783 40.800 0.003 0.000 0.942 170 D HN 0.235 nan 8.370 nan 0.000 0.467 171 L N -0.893 120.352 121.223 0.038 0.000 2.599 171 L HA 0.161 4.501 4.340 -0.001 0.000 0.230 171 L C 1.558 178.457 176.870 0.048 0.000 1.141 171 L CA 0.524 55.399 54.840 0.059 0.000 0.877 171 L CB 0.133 42.238 42.059 0.078 0.000 1.009 171 L HN 0.160 nan 8.230 nan 0.000 0.447 172 G N -0.705 108.117 108.800 0.037 0.000 2.192 172 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.193 172 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.193 172 G C 0.330 175.258 174.900 0.046 0.000 0.999 172 G CA -0.212 44.914 45.100 0.043 0.000 0.659 172 G HN 0.394 nan 8.290 nan 0.000 0.503 173 A N 0.155 122.998 122.820 0.038 0.000 2.407 173 A HA 0.717 5.036 4.320 -0.001 0.000 0.248 173 A C 0.290 177.895 177.584 0.035 0.000 1.082 173 A CA 0.158 52.226 52.037 0.051 0.000 0.785 173 A CB 0.287 19.311 19.000 0.040 0.000 1.020 173 A HN 0.751 nan 8.150 nan 0.000 0.489 174 I N 2.273 122.879 120.570 0.060 0.000 2.339 174 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 174 I C -0.642 175.494 176.117 0.033 0.000 0.994 174 I CA -0.500 60.804 61.300 0.008 0.000 1.191 174 I CB 1.746 39.790 38.000 0.074 0.000 1.343 174 I HN 0.281 nan 8.210 nan 0.000 0.458 175 V N 7.228 127.087 119.914 -0.091 0.000 2.370 175 V HA 0.327 4.447 4.120 -0.001 0.000 0.283 175 V C -0.643 175.400 176.094 -0.085 0.000 1.023 175 V CA -0.629 61.688 62.300 0.028 0.000 0.857 175 V CB 0.723 32.610 31.823 0.106 0.000 0.985 175 V HN 0.404 nan 8.190 nan 0.000 0.443 176 Y N 2.418 122.839 120.300 0.202 0.000 2.387 176 Y HA 0.730 5.280 4.550 -0.000 0.000 0.336 176 Y C 0.453 176.460 175.900 0.178 0.000 1.067 176 Y CA -0.592 57.650 58.100 0.236 0.000 1.114 176 Y CB 1.925 40.559 38.460 0.290 0.000 1.208 176 Y HN 0.681 nan 8.280 nan 0.000 0.458 177 A N 2.474 125.460 122.820 0.278 0.000 2.318 177 A HA 0.728 5.048 4.320 -0.001 0.000 0.317 177 A C -1.510 176.122 177.584 0.080 0.000 1.159 177 A CA -0.669 51.458 52.037 0.151 0.000 0.799 177 A CB 0.642 19.694 19.000 0.087 0.000 1.194 177 A HN 0.517 nan 8.150 nan 0.000 0.479 178 V N 2.741 122.648 119.914 -0.010 0.000 2.334 178 V HA 0.577 4.696 4.120 -0.001 0.000 0.281 178 V C 0.891 176.787 176.094 -0.330 0.000 1.016 178 V CA -0.209 62.003 62.300 -0.146 0.000 0.832 178 V CB 1.324 32.987 31.823 -0.267 0.000 0.999 178 V HN 1.075 nan 8.190 nan 0.000 0.439 179 G N 3.755 112.149 108.800 -0.676 0.000 2.372 179 G HA2 0.575 4.535 3.960 -0.001 0.000 0.283 179 G HA3 0.575 4.535 3.960 -0.001 0.000 0.283 179 G C -0.273 174.372 174.900 -0.425 0.000 1.177 179 G CA -0.302 44.230 45.100 -0.947 0.000 0.842 179 G HN 0.864 nan 8.290 nan 0.000 0.503 180 V N 0.118 119.939 119.914 -0.156 0.000 2.975 180 V HA 0.853 4.973 4.120 -0.001 0.000 0.318 180 V C 0.342 176.436 176.094 -0.000 0.000 1.077 180 V CA -1.030 61.240 62.300 -0.051 0.000 1.000 180 V CB 1.025 32.776 31.823 -0.121 0.000 1.066 180 V HN 1.085 nan 8.190 nan 0.000 0.452 181 K N -0.093 120.228 120.400 -0.132 0.000 1.462 181 K HA -0.220 4.099 4.320 -0.001 0.000 0.669 181 K C -0.245 176.434 176.600 0.132 0.000 1.902 181 K CA 1.104 57.351 56.287 -0.067 0.000 1.050 181 K CB -0.841 31.570 32.500 -0.150 0.000 1.861 181 K HN 1.027 nan 8.250 nan 0.000 0.563 182 D N 1.603 122.042 120.400 0.065 0.000 2.801 182 D HA 0.178 4.817 4.640 -0.001 0.000 0.232 182 D C -0.503 175.786 176.300 -0.017 0.000 1.128 182 D CA -0.162 53.832 54.000 -0.010 0.000 1.003 182 D CB -0.851 39.943 40.800 -0.010 0.000 1.110 182 D HN 0.317 nan 8.370 nan 0.000 0.477 183 F N -0.166 119.800 119.950 0.026 0.000 2.450 183 F HA 0.284 4.810 4.527 -0.001 0.000 0.339 183 F C 0.524 176.356 175.800 0.053 0.000 1.146 183 F CA -1.197 56.829 58.000 0.044 0.000 1.267 183 F CB 0.280 39.308 39.000 0.048 0.000 1.178 183 F HN -0.070 nan 8.300 nan 0.000 0.585 184 N N 1.919 120.746 118.700 0.211 0.000 2.406 184 N HA 0.033 4.773 4.740 -0.001 0.000 0.251 184 N C 0.860 176.522 175.510 0.253 0.000 1.069 184 N CA -0.240 52.881 53.050 0.119 0.000 0.947 184 N CB 0.664 39.217 38.487 0.111 0.000 1.111 184 N HN 0.874 nan 8.380 nan 0.000 0.497 185 E N 1.865 122.156 120.200 0.151 0.000 2.077 185 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 185 E C 0.785 177.476 176.600 0.152 0.000 0.989 185 E CA 1.412 57.962 56.400 0.249 0.000 0.800 185 E CB 0.218 29.999 29.700 0.134 0.000 0.746 185 E HN 0.693 nan 8.360 nan 0.000 0.452 186 T N 1.203 115.802 114.554 0.075 0.000 2.788 186 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 186 T C 1.806 176.518 174.700 0.020 0.000 1.044 186 T CA 0.937 63.054 62.100 0.029 0.000 1.139 186 T CB -0.099 68.765 68.868 -0.007 0.000 0.867 186 T HN 0.160 nan 8.240 nan 0.000 0.454 187 Q N 0.761 120.587 119.800 0.043 0.000 2.046 187 Q HA 0.077 4.416 4.340 -0.001 0.000 0.200 187 Q C 2.507 178.642 176.000 0.224 0.000 0.975 187 Q CA 1.030 56.844 55.803 0.018 0.000 0.836 187 Q CB -0.558 28.225 28.738 0.075 0.000 0.896 187 Q HN 0.489 nan 8.270 nan 0.000 0.428 188 L N 0.238 121.623 121.223 0.269 0.000 2.201 188 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 188 L C 2.247 179.194 176.870 0.129 0.000 1.105 188 L CA 0.723 55.698 54.840 0.225 0.000 0.775 188 L CB -0.546 41.615 42.059 0.170 0.000 0.913 188 L HN 0.109 nan 8.230 nan 0.000 0.440 189 A N -0.089 122.785 122.820 0.090 0.000 2.172 189 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 189 A C 2.299 179.882 177.584 -0.002 0.000 1.154 189 A CA 0.929 52.984 52.037 0.030 0.000 0.701 189 A CB -0.361 18.649 19.000 0.017 0.000 0.789 189 A HN 0.350 nan 8.150 nan 0.000 0.465 190 R N -0.672 119.838 120.500 0.018 0.000 2.153 190 R HA 0.051 4.391 4.340 -0.001 0.000 0.218 190 R C 1.421 177.708 176.300 -0.022 0.000 1.072 190 R CA 0.869 56.958 56.100 -0.017 0.000 0.990 190 R CB -0.116 30.160 30.300 -0.041 0.000 0.889 190 R HN 0.438 nan 8.270 nan 0.000 0.452 191 I N 0.740 121.326 120.570 0.027 0.000 2.385 191 I HA 0.047 4.217 4.170 -0.001 0.000 0.244 191 I C 1.487 177.565 176.117 -0.064 0.000 1.089 191 I CA 0.321 61.582 61.300 -0.064 0.000 1.410 191 I CB -1.282 36.714 38.000 -0.006 0.000 1.117 191 I HN -0.055 nan 8.210 nan 0.000 0.429 192 A N 1.171 123.985 122.820 -0.009 0.000 2.327 192 A HA 0.044 4.363 4.320 -0.001 0.000 0.255 192 A C 1.097 178.579 177.584 -0.169 0.000 1.099 192 A CA -0.020 51.987 52.037 -0.051 0.000 0.801 192 A CB 0.031 19.032 19.000 0.002 0.000 1.062 192 A HN 0.277 nan 8.150 nan 0.000 0.496 193 D N -0.491 119.683 120.400 -0.377 0.000 2.182 193 D HA 0.010 4.650 4.640 -0.001 0.000 0.201 193 D C 0.942 177.049 176.300 -0.321 0.000 0.986 193 D CA 2.142 55.845 54.000 -0.496 0.000 0.847 193 D CB -0.031 40.170 40.800 -0.998 0.000 0.942 193 D HN 0.694 nan 8.370 nan 0.000 0.467 194 S N -2.169 113.410 115.700 -0.202 0.000 2.661 194 S HA 0.247 4.717 4.470 -0.001 0.000 0.268 194 S C 0.445 175.061 174.600 0.027 0.000 1.162 194 S CA -0.606 57.580 58.200 -0.024 0.000 0.817 194 S CB 1.489 64.724 63.200 0.058 0.000 1.141 194 S HN 0.029 nan 8.310 nan 0.000 0.477 195 K N 0.012 120.422 120.400 0.015 0.000 2.280 195 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 195 K C 0.561 177.128 176.600 -0.055 0.000 1.047 195 K CA 1.781 58.066 56.287 -0.003 0.000 0.942 195 K CB -0.488 32.015 32.500 0.005 0.000 0.739 195 K HN 0.461 nan 8.250 nan 0.000 0.457 196 D N 0.670 121.057 120.400 -0.022 0.000 2.348 196 D HA -0.085 4.554 4.640 -0.001 0.000 0.216 196 D C 0.668 176.771 176.300 -0.327 0.000 0.970 196 D CA 0.961 54.891 54.000 -0.117 0.000 0.889 196 D CB -0.015 40.763 40.800 -0.037 0.000 0.912 196 D HN 0.502 nan 8.370 nan 0.000 0.524 197 H N -1.096 117.815 119.070 -0.265 0.000 2.529 197 H HA 0.229 4.785 4.556 -0.000 0.000 0.277 197 H C -0.184 174.970 175.328 -0.290 0.000 1.004 197 H CA -0.118 55.773 56.048 -0.262 0.000 1.167 197 H CB 0.546 30.074 29.762 -0.389 0.000 1.445 197 H HN -0.161 nan 8.280 nan 0.000 0.554 198 V N 1.497 121.179 119.914 -0.387 0.000 2.398 198 V HA 0.312 4.431 4.120 -0.001 0.000 0.286 198 V C -0.741 175.064 176.094 -0.482 0.000 1.026 198 V CA -0.622 61.523 62.300 -0.258 0.000 0.868 198 V CB 0.991 32.796 31.823 -0.031 0.000 0.982 198 V HN 0.075 nan 8.190 nan 0.000 0.443 199 F N 5.217 125.236 119.950 0.115 0.000 2.588 199 F HA 0.663 5.189 4.527 -0.001 0.000 0.310 199 F C -2.278 173.553 175.800 0.052 0.000 1.082 199 F CA -2.420 55.663 58.000 0.138 0.000 0.929 199 F CB 2.309 41.394 39.000 0.142 0.000 1.254 199 F HN 0.291 nan 8.300 nan 0.000 0.455 200 P HA 0.147 nan 4.420 nan 0.000 0.275 200 P C 0.794 178.235 177.300 0.234 0.000 1.266 200 P CA -0.217 63.096 63.100 0.354 0.000 0.793 200 P CB 1.162 33.135 31.700 0.455 0.000 1.074 201 V N 0.399 120.417 119.914 0.173 0.000 2.233 201 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 201 V C 2.298 178.570 176.094 0.296 0.000 1.050 201 V CA 2.359 64.756 62.300 0.162 0.000 1.010 201 V CB -1.447 30.452 31.823 0.127 0.000 0.637 201 V HN 0.494 nan 8.190 nan 0.000 0.444 202 N N 0.193 119.038 118.700 0.242 0.000 2.080 202 N HA -0.138 4.602 4.740 -0.001 0.000 0.189 202 N C 1.597 177.247 175.510 0.234 0.000 1.036 202 N CA 1.566 54.757 53.050 0.234 0.000 0.846 202 N CB -0.569 38.019 38.487 0.167 0.000 1.015 202 N HN 0.442 nan 8.380 nan 0.000 0.423 203 D N -0.117 120.404 120.400 0.202 0.000 2.117 203 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 203 D C 1.934 178.247 176.300 0.022 0.000 0.987 203 D CA 1.191 55.277 54.000 0.144 0.000 0.829 203 D CB -0.691 40.237 40.800 0.214 0.000 0.961 203 D HN 0.335 nan 8.370 nan 0.000 0.460 204 G N 0.099 108.966 108.800 0.112 0.000 2.440 204 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.218 204 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.218 204 G C 1.510 176.481 174.900 0.119 0.000 1.154 204 G CA 0.428 45.514 45.100 -0.024 0.000 0.767 204 G HN 0.237 nan 8.290 nan 0.000 0.552 205 F N 1.452 121.535 119.950 0.223 0.000 2.102 205 F HA -0.104 4.422 4.527 -0.001 0.000 0.298 205 F C 2.914 178.646 175.800 -0.114 0.000 1.105 205 F CA 1.921 59.923 58.000 0.002 0.000 1.239 205 F CB -0.149 38.833 39.000 -0.029 0.000 0.991 205 F HN 0.094 nan 8.300 nan 0.000 0.474 206 Q N 0.550 120.285 119.800 -0.108 0.000 2.084 206 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 206 Q C 2.544 178.384 176.000 -0.266 0.000 0.978 206 Q CA 1.574 57.251 55.803 -0.210 0.000 0.844 206 Q CB -1.310 27.395 28.738 -0.055 0.000 0.898 206 Q HN 0.536 nan 8.270 nan 0.000 0.426 207 A N 0.874 123.496 122.820 -0.329 0.000 1.902 207 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 207 A C 2.269 179.608 177.584 -0.408 0.000 1.181 207 A CA 1.179 52.947 52.037 -0.448 0.000 0.623 207 A CB -0.715 17.692 19.000 -0.989 0.000 0.818 207 A HN 0.300 nan 8.150 nan 0.000 0.443 208 L N -0.209 120.762 121.223 -0.421 0.000 2.156 208 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 208 L C 2.975 179.692 176.870 -0.255 0.000 1.095 208 L CA 1.426 56.066 54.840 -0.334 0.000 0.770 208 L CB -0.437 41.496 42.059 -0.209 0.000 0.914 208 L HN 0.720 nan 8.230 nan 0.000 0.439 209 Q N -0.342 119.288 119.800 -0.283 0.000 2.167 209 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 209 Q C 2.071 178.101 176.000 0.050 0.000 0.970 209 Q CA 1.502 57.270 55.803 -0.057 0.000 0.855 209 Q CB -0.546 28.032 28.738 -0.266 0.000 0.911 209 Q HN 0.369 nan 8.270 nan 0.000 0.438 210 G N 1.748 110.502 108.800 -0.076 0.000 2.404 210 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.215 210 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.215 210 G C 1.447 176.350 174.900 0.005 0.000 1.174 210 G CA 0.916 46.004 45.100 -0.020 0.000 0.780 210 G HN 0.319 nan 8.290 nan 0.000 0.537 211 I N 0.529 121.051 120.570 -0.081 0.000 2.179 211 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 211 I C 2.657 178.707 176.117 -0.113 0.000 1.088 211 I CA 0.864 62.109 61.300 -0.091 0.000 1.357 211 I CB -0.167 37.733 38.000 -0.166 0.000 1.051 211 I HN 0.143 nan 8.210 nan 0.000 0.409 212 I N -0.126 120.346 120.570 -0.164 0.000 2.226 212 I HA -0.347 3.823 4.170 -0.001 0.000 0.245 212 I C 2.659 178.640 176.117 -0.227 0.000 1.100 212 I CA 1.633 62.786 61.300 -0.245 0.000 1.374 212 I CB -0.587 36.982 38.000 -0.719 0.000 1.057 212 I HN 0.291 nan 8.210 nan 0.000 0.413 213 H N 0.189 119.164 119.070 -0.159 0.000 2.352 213 H HA -0.207 4.348 4.556 -0.001 0.000 0.299 213 H C 2.464 177.792 175.328 -0.001 0.000 1.097 213 H CA 2.158 58.238 56.048 0.054 0.000 1.311 213 H CB -0.044 29.812 29.762 0.158 0.000 1.377 213 H HN 0.183 nan 8.280 nan 0.000 0.504 214 S N -0.719 114.971 115.700 -0.015 0.000 2.356 214 S HA -0.104 4.366 4.470 -0.001 0.000 0.223 214 S C 2.225 176.747 174.600 -0.129 0.000 1.032 214 S CA 1.409 59.572 58.200 -0.061 0.000 1.005 214 S CB -0.381 62.824 63.200 0.009 0.000 0.867 214 S HN 0.500 nan 8.310 nan 0.000 0.449 215 I N 1.126 121.568 120.570 -0.213 0.000 2.286 215 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 215 I C 2.191 178.136 176.117 -0.287 0.000 1.115 215 I CA 0.940 62.015 61.300 -0.375 0.000 1.392 215 I CB -0.299 37.096 38.000 -1.008 0.000 1.065 215 I HN 0.298 nan 8.210 nan 0.000 0.418 216 L N 0.347 121.459 121.223 -0.186 0.000 2.093 216 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 216 L C 2.513 179.334 176.870 -0.081 0.000 1.085 216 L CA 1.126 55.939 54.840 -0.045 0.000 0.755 216 L CB -0.463 41.604 42.059 0.014 0.000 0.904 216 L HN 0.144 nan 8.230 nan 0.000 0.435 217 K N 0.294 120.592 120.400 -0.171 0.000 2.283 217 K HA -0.120 4.200 4.320 -0.001 0.000 0.202 217 K C 1.596 178.154 176.600 -0.070 0.000 1.048 217 K CA 1.019 57.221 56.287 -0.141 0.000 0.948 217 K CB -0.070 32.311 32.500 -0.198 0.000 0.742 217 K HN 0.309 nan 8.250 nan 0.000 0.458 218 K N 1.066 121.439 120.400 -0.046 0.000 2.437 218 K HA 0.105 4.424 4.320 -0.001 0.000 0.198 218 K C -0.005 176.606 176.600 0.019 0.000 1.024 218 K CA -0.095 56.180 56.287 -0.020 0.000 1.148 218 K CB 0.394 32.904 32.500 0.016 0.000 0.860 218 K HN -0.068 nan 8.250 nan 0.000 0.515 219 S N 0.929 116.648 115.700 0.031 0.000 2.564 219 S HA 0.055 4.524 4.470 -0.001 0.000 0.278 219 S C 0.622 175.236 174.600 0.023 0.000 1.333 219 S CA -0.635 57.599 58.200 0.057 0.000 1.048 219 S CB 0.614 63.847 63.200 0.055 0.000 0.900 219 S HN 0.228 nan 8.310 nan 0.000 0.505 220 c N 0.000 118.620 118.600 0.033 0.000 2.653 220 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 220 c CA 0.000 56.340 56.329 0.018 0.000 1.963 220 c CB 0.000 42.529 42.510 0.032 0.000 2.134 220 c HN 0.000 nan 8.230 nan 0.000 0.568