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 2dx6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARIRVVQGDI TEFQGDAIVN AANNYLKLGA GVAGAILRKG GPSIQEECDR DATA SEQUENCE IGKIRVGEAA VTGAGNLPVR YVIHAAVLGD EPASLETVRK ATKSALEKAV DATA SEQUENCE ELGLKTVAFP LLGTGVGGLP VEAVARVXLE EIKKAPDTLE VTLYGYREED DATA SEQUENCE AEAIRRAL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 R N 0.253 120.760 120.500 0.012 0.000 2.308 3 R HA 0.620 4.961 4.340 0.002 0.000 0.305 3 R C -0.975 175.331 176.300 0.009 0.000 1.053 3 R CA -0.109 55.999 56.100 0.013 0.000 0.957 3 R CB 0.762 31.078 30.300 0.027 0.000 1.022 3 R HN 0.575 nan 8.270 nan 0.000 0.461 4 I N 2.936 123.504 120.570 -0.003 0.000 2.436 4 I HA 0.399 4.571 4.170 0.002 0.000 0.289 4 I C -0.101 176.010 176.117 -0.010 0.000 1.010 4 I CA -0.697 60.594 61.300 -0.015 0.000 1.098 4 I CB 1.918 39.896 38.000 -0.038 0.000 1.266 4 I HN 0.408 nan 8.210 nan 0.000 0.434 5 R N 5.431 125.928 120.500 -0.005 0.000 2.599 5 R HA 0.777 5.119 4.340 0.002 0.000 0.295 5 R C -1.900 174.373 176.300 -0.046 0.000 0.963 5 R CA -0.525 55.568 56.100 -0.011 0.000 0.883 5 R CB 2.147 32.461 30.300 0.022 0.000 1.171 5 R HN 0.442 nan 8.270 nan 0.000 0.450 6 V N 5.521 125.396 119.914 -0.066 0.000 2.448 6 V HA 0.508 4.630 4.120 0.002 0.000 0.295 6 V C -0.315 175.693 176.094 -0.143 0.000 1.025 6 V CA -0.553 61.687 62.300 -0.101 0.000 0.859 6 V CB 1.488 33.266 31.823 -0.074 0.000 0.988 6 V HN 0.654 nan 8.190 nan 0.000 0.431 7 V N 1.934 121.696 119.914 -0.253 0.000 3.130 7 V HA 0.699 4.821 4.120 0.002 0.000 0.310 7 V C -0.895 175.030 176.094 -0.282 0.000 1.158 7 V CA -0.753 61.374 62.300 -0.289 0.000 1.029 7 V CB 2.111 33.685 31.823 -0.415 0.000 1.057 7 V HN 0.790 nan 8.190 nan 0.000 0.436 8 Q N 1.025 120.736 119.800 -0.148 0.000 2.282 8 Q HA 0.765 5.106 4.340 0.002 0.000 0.260 8 Q C -0.196 175.832 176.000 0.047 0.000 0.964 8 Q CA 0.484 56.271 55.803 -0.027 0.000 0.880 8 Q CB 1.566 30.309 28.738 0.008 0.000 1.286 8 Q HN 1.750 nan 8.270 nan 0.000 0.445 9 G N 2.567 111.504 108.800 0.229 0.000 2.356 9 G HA2 -0.026 3.935 3.960 0.002 0.000 0.288 9 G HA3 -0.026 3.935 3.960 0.002 0.000 0.288 9 G C -1.873 173.320 174.900 0.488 0.000 1.302 9 G CA -0.678 44.620 45.100 0.330 0.000 0.887 9 G HN 0.575 nan 8.290 nan 0.000 0.521 10 D N 0.025 120.627 120.400 0.336 0.000 2.313 10 D HA 0.346 4.988 4.640 0.002 0.000 0.239 10 D C 1.469 177.783 176.300 0.024 0.000 1.142 10 D CA -0.612 53.478 54.000 0.151 0.000 0.847 10 D CB 1.214 42.050 40.800 0.060 0.000 1.082 10 D HN 0.403 nan 8.370 nan 0.000 0.480 11 I N 3.042 123.483 120.570 -0.215 0.000 2.567 11 I HA -0.235 3.936 4.170 0.002 0.000 0.257 11 I C 1.736 177.688 176.117 -0.274 0.000 1.184 11 I CA 1.268 62.155 61.300 -0.688 0.000 1.451 11 I CB 0.160 37.833 38.000 -0.545 0.000 1.089 11 I HN 0.504 nan 8.210 nan 0.000 0.441 12 T N -3.001 111.477 114.554 -0.126 0.000 3.113 12 T HA -0.044 4.307 4.350 0.002 0.000 0.263 12 T C 1.254 175.955 174.700 0.003 0.000 1.143 12 T CA 0.710 62.778 62.100 -0.054 0.000 1.090 12 T CB -0.269 68.568 68.868 -0.052 0.000 0.922 12 T HN 0.483 nan 8.240 nan 0.000 0.521 13 E N -0.125 120.097 120.200 0.036 0.000 2.481 13 E HA 0.253 4.604 4.350 0.002 0.000 0.198 13 E C -0.229 176.459 176.600 0.146 0.000 1.027 13 E CA -0.612 55.837 56.400 0.081 0.000 0.900 13 E CB 0.132 29.891 29.700 0.098 0.000 0.993 13 E HN 0.540 nan 8.360 nan 0.000 0.482 14 F N 2.829 122.775 119.950 -0.006 0.000 2.572 14 F HA -0.018 4.511 4.527 0.004 0.000 0.370 14 F C 0.108 175.929 175.800 0.036 0.000 1.103 14 F CA 0.300 58.336 58.000 0.061 0.000 1.286 14 F CB 0.472 39.468 39.000 -0.007 0.000 1.105 14 F HN -0.173 nan 8.300 nan 0.000 0.583 15 Q N 5.109 124.519 119.800 -0.650 0.000 2.357 15 Q HA 0.614 4.956 4.340 0.002 0.000 0.266 15 Q C -0.072 175.369 176.000 -0.932 0.000 1.021 15 Q CA -0.547 54.933 55.803 -0.537 0.000 0.784 15 Q CB 1.717 30.286 28.738 -0.283 0.000 1.243 15 Q HN 0.993 nan 8.270 nan 0.000 0.465 16 G N 1.386 109.801 108.800 -0.642 0.000 2.435 16 G HA2 0.031 3.992 3.960 0.002 0.000 0.296 16 G HA3 0.031 3.992 3.960 0.002 0.000 0.296 16 G C -0.602 174.273 174.900 -0.041 0.000 1.240 16 G CA -0.482 44.387 45.100 -0.384 0.000 0.872 16 G HN 0.396 nan 8.290 nan 0.000 0.480 17 D N 0.321 120.793 120.400 0.121 0.000 2.162 17 D HA 0.394 5.035 4.640 0.002 0.000 0.203 17 D C 1.171 177.570 176.300 0.166 0.000 0.967 17 D CA 1.837 55.909 54.000 0.119 0.000 0.840 17 D CB 0.449 41.342 40.800 0.154 0.000 0.972 17 D HN 0.796 nan 8.370 nan 0.000 0.482 18 A N -0.102 122.873 122.820 0.259 0.000 2.608 18 A HA 0.602 4.923 4.320 0.002 0.000 0.292 18 A C -1.332 176.318 177.584 0.109 0.000 1.066 18 A CA -0.835 51.311 52.037 0.181 0.000 0.676 18 A CB 0.932 20.034 19.000 0.170 0.000 1.277 18 A HN 0.099 nan 8.150 nan 0.000 0.413 19 I N -1.242 119.314 120.570 -0.023 0.000 2.646 19 I HA 0.860 5.031 4.170 0.002 0.000 0.299 19 I C -1.025 174.916 176.117 -0.294 0.000 1.036 19 I CA -1.205 59.981 61.300 -0.189 0.000 1.074 19 I CB 2.039 39.951 38.000 -0.146 0.000 1.258 19 I HN 0.286 nan 8.210 nan 0.000 0.430 20 V N 3.779 123.430 119.914 -0.439 0.000 2.439 20 V HA 0.317 4.439 4.120 0.002 0.000 0.282 20 V C -0.119 175.786 176.094 -0.315 0.000 1.039 20 V CA -0.346 61.661 62.300 -0.490 0.000 0.913 20 V CB 1.330 32.621 31.823 -0.886 0.000 0.983 20 V HN 0.851 nan 8.190 nan 0.000 0.460 21 N N 3.520 122.049 118.700 -0.286 0.000 2.430 21 N HA 0.527 5.268 4.740 0.002 0.000 0.292 21 N C -0.249 175.219 175.510 -0.070 0.000 1.051 21 N CA -0.341 52.605 53.050 -0.172 0.000 0.917 21 N CB 1.740 40.087 38.487 -0.233 0.000 1.164 21 N HN 0.811 nan 8.380 nan 0.000 0.484 22 A N 2.544 125.361 122.820 -0.005 0.000 2.539 22 A HA 0.624 4.945 4.320 0.002 0.000 0.306 22 A C 0.159 177.776 177.584 0.055 0.000 1.392 22 A CA -0.355 51.702 52.037 0.034 0.000 1.060 22 A CB -0.957 18.079 19.000 0.059 0.000 1.134 22 A HN 0.819 nan 8.150 nan 0.000 0.542 23 A N 3.316 126.177 122.820 0.068 0.000 2.261 23 A HA 0.713 5.034 4.320 0.002 0.000 0.323 23 A C 0.190 177.817 177.584 0.072 0.000 1.107 23 A CA -0.655 51.438 52.037 0.094 0.000 0.883 23 A CB 0.501 19.590 19.000 0.149 0.000 1.251 23 A HN 0.961 nan 8.150 nan 0.000 0.502 24 N N -0.154 118.593 118.700 0.077 0.000 2.477 24 N HA 0.209 4.950 4.740 0.002 0.000 0.284 24 N C 0.357 175.896 175.510 0.048 0.000 1.182 24 N CA -0.440 52.657 53.050 0.079 0.000 0.949 24 N CB 0.469 39.029 38.487 0.121 0.000 1.204 24 N HN 0.588 nan 8.380 nan 0.000 0.526 25 N N -0.184 118.513 118.700 -0.005 0.000 2.609 25 N HA -0.175 4.567 4.740 0.002 0.000 0.190 25 N C -0.100 175.247 175.510 -0.272 0.000 1.157 25 N CA 0.815 53.783 53.050 -0.137 0.000 0.918 25 N CB -0.302 38.063 38.487 -0.202 0.000 0.978 25 N HN 0.619 nan 8.380 nan 0.000 0.448 26 Y N 0.621 120.915 120.300 -0.011 0.000 2.466 26 Y HA 0.362 4.912 4.550 0.001 0.000 0.272 26 Y C 1.016 176.892 175.900 -0.040 0.000 1.169 26 Y CA -0.315 57.773 58.100 -0.021 0.000 1.285 26 Y CB 0.140 38.592 38.460 -0.015 0.000 1.078 26 Y HN -0.118 nan 8.280 nan 0.000 0.523 27 L N -0.002 121.246 121.223 0.043 0.000 3.843 27 L HA -0.326 4.015 4.340 0.002 0.000 0.411 27 L C 0.019 176.879 176.870 -0.017 0.000 1.205 27 L CA 0.438 55.254 54.840 -0.040 0.000 0.945 27 L CB -1.235 40.740 42.059 -0.139 0.000 1.929 27 L HN 0.084 nan 8.230 nan 0.000 0.934 28 K N 1.360 121.793 120.400 0.054 0.000 2.262 28 K HA 0.506 4.827 4.320 0.002 0.000 0.282 28 K C -0.316 176.308 176.600 0.040 0.000 1.066 28 K CA -0.330 55.981 56.287 0.040 0.000 0.901 28 K CB 0.746 33.275 32.500 0.049 0.000 1.089 28 K HN 0.129 nan 8.250 nan 0.000 0.476 29 L N 4.448 125.690 121.223 0.032 0.000 2.433 29 L HA 0.328 4.669 4.340 0.002 0.000 0.284 29 L C 0.985 177.873 176.870 0.030 0.000 1.120 29 L CA 0.525 55.393 54.840 0.046 0.000 0.879 29 L CB 0.904 42.996 42.059 0.055 0.000 1.232 29 L HN 0.918 nan 8.230 nan 0.000 0.454 30 G N 1.410 110.228 108.800 0.029 0.000 2.543 30 G HA2 0.593 4.554 3.960 0.002 0.000 0.202 30 G HA3 0.593 4.554 3.960 0.002 0.000 0.202 30 G C -0.036 174.872 174.900 0.013 0.000 1.897 30 G CA 0.351 45.461 45.100 0.017 0.000 0.726 30 G HN 0.668 nan 8.290 nan 0.000 0.804 31 A N -0.649 122.180 122.820 0.015 0.000 2.327 31 A HA 0.637 4.959 4.320 0.002 0.000 0.255 31 A C 1.225 178.818 177.584 0.014 0.000 1.099 31 A CA 1.160 53.204 52.037 0.012 0.000 0.801 31 A CB -0.586 18.422 19.000 0.015 0.000 1.062 31 A HN 2.471 nan 8.150 nan 0.000 0.496 32 G N -1.491 107.313 108.800 0.006 0.000 2.693 32 G HA2 -0.065 3.896 3.960 0.002 0.000 0.226 32 G HA3 -0.065 3.896 3.960 0.002 0.000 0.226 32 G C 0.646 175.532 174.900 -0.024 0.000 1.354 32 G CA 0.023 45.125 45.100 0.004 0.000 0.873 32 G HN 1.506 nan 8.290 nan 0.000 0.562 33 V N 1.202 121.093 119.914 -0.038 0.000 2.594 33 V HA -0.020 4.101 4.120 0.002 0.000 0.253 33 V C 3.351 179.421 176.094 -0.040 0.000 1.069 33 V CA 3.038 65.288 62.300 -0.084 0.000 1.082 33 V CB -1.178 30.575 31.823 -0.117 0.000 0.680 33 V HN 1.705 nan 8.190 nan 0.000 0.469 34 A N 0.791 123.609 122.820 -0.003 0.000 1.986 34 A HA -0.183 4.138 4.320 0.002 0.000 0.220 34 A C 2.390 179.981 177.584 0.011 0.000 1.171 34 A CA 2.052 54.099 52.037 0.017 0.000 0.640 34 A CB -1.020 18.007 19.000 0.046 0.000 0.811 34 A HN 0.548 nan 8.150 nan 0.000 0.451 35 G N -1.045 107.754 108.800 -0.002 0.000 2.421 35 G HA2 0.104 4.065 3.960 0.002 0.000 0.217 35 G HA3 0.104 4.065 3.960 0.002 0.000 0.217 35 G C 1.649 176.540 174.900 -0.016 0.000 1.143 35 G CA 1.176 46.272 45.100 -0.006 0.000 0.784 35 G HN 0.776 nan 8.290 nan 0.000 0.541 36 A N 0.756 123.556 122.820 -0.034 0.000 1.897 36 A HA 0.153 4.475 4.320 0.002 0.000 0.215 36 A C 2.351 179.917 177.584 -0.031 0.000 1.181 36 A CA 0.907 52.918 52.037 -0.043 0.000 0.620 36 A CB -0.276 18.679 19.000 -0.075 0.000 0.821 36 A HN 0.345 nan 8.150 nan 0.000 0.443 37 I N -0.687 119.867 120.570 -0.027 0.000 2.179 37 I HA -0.234 3.937 4.170 0.002 0.000 0.242 37 I C 2.464 178.584 176.117 0.005 0.000 1.088 37 I CA 1.350 62.641 61.300 -0.016 0.000 1.357 37 I CB -0.316 37.675 38.000 -0.015 0.000 1.051 37 I HN 0.405 nan 8.210 nan 0.000 0.409 38 L N 1.017 122.249 121.223 0.014 0.000 2.046 38 L HA -0.204 4.137 4.340 0.002 0.000 0.208 38 L C 2.557 179.432 176.870 0.008 0.000 1.077 38 L CA 1.817 56.669 54.840 0.020 0.000 0.747 38 L CB -0.700 41.372 42.059 0.021 0.000 0.896 38 L HN 0.031 nan 8.230 nan 0.000 0.432 39 R N 0.109 120.609 120.500 -0.001 0.000 2.082 39 R HA -0.143 4.198 4.340 0.002 0.000 0.234 39 R C 2.335 178.632 176.300 -0.005 0.000 1.136 39 R CA 2.039 58.136 56.100 -0.005 0.000 0.935 39 R CB -0.325 29.968 30.300 -0.011 0.000 0.842 39 R HN 0.372 nan 8.270 nan 0.000 0.430 40 K N -1.517 118.878 120.400 -0.009 0.000 2.155 40 K HA 0.042 4.364 4.320 0.002 0.000 0.203 40 K C 1.942 178.539 176.600 -0.004 0.000 1.052 40 K CA 1.185 57.467 56.287 -0.009 0.000 0.948 40 K CB -0.110 32.381 32.500 -0.014 0.000 0.728 40 K HN 0.390 nan 8.250 nan 0.000 0.448 41 G N 0.617 109.417 108.800 0.000 0.000 2.396 41 G HA2 0.216 4.177 3.960 0.002 0.000 0.214 41 G HA3 0.216 4.177 3.960 0.002 0.000 0.214 41 G C 0.468 175.373 174.900 0.008 0.000 1.166 41 G CA 0.566 45.670 45.100 0.006 0.000 0.793 41 G HN 0.511 nan 8.290 nan 0.000 0.533 42 G N -0.851 107.955 108.800 0.010 0.000 2.459 42 G HA2 0.075 4.037 3.960 0.002 0.000 0.685 42 G HA3 0.075 4.037 3.960 0.002 0.000 0.685 42 G C -1.752 173.156 174.900 0.014 0.000 1.303 42 G CA -0.072 45.034 45.100 0.009 0.000 0.907 42 G HN 0.076 nan 8.290 nan 0.000 0.632 43 P HA -0.114 nan 4.420 nan 0.000 0.223 43 P C 1.966 179.275 177.300 0.014 0.000 1.144 43 P CA 2.016 65.122 63.100 0.011 0.000 0.783 43 P CB -0.105 31.599 31.700 0.006 0.000 0.771 44 S N -0.019 115.691 115.700 0.016 0.000 2.400 44 S HA -0.156 4.315 4.470 0.002 0.000 0.232 44 S C 2.075 176.693 174.600 0.029 0.000 1.025 44 S CA 0.873 59.084 58.200 0.020 0.000 0.993 44 S CB -1.552 61.660 63.200 0.020 0.000 0.808 44 S HN 0.103 nan 8.310 nan 0.000 0.478 45 I N 1.262 121.856 120.570 0.040 0.000 2.179 45 I HA -0.182 3.990 4.170 0.002 0.000 0.242 45 I C 3.057 179.193 176.117 0.033 0.000 1.088 45 I CA 1.743 63.082 61.300 0.066 0.000 1.357 45 I CB -0.488 37.570 38.000 0.096 0.000 1.051 45 I HN 0.360 nan 8.210 nan 0.000 0.409 46 Q N 1.325 121.137 119.800 0.019 0.000 2.119 46 Q HA -0.203 4.138 4.340 0.002 0.000 0.201 46 Q C 1.909 177.901 176.000 -0.014 0.000 0.972 46 Q CA 1.679 57.479 55.803 -0.006 0.000 0.847 46 Q CB -0.117 28.622 28.738 0.003 0.000 0.903 46 Q HN 0.475 nan 8.270 nan 0.000 0.433 47 E N -0.000 120.199 120.200 -0.002 0.000 2.077 47 E HA -0.204 4.147 4.350 0.002 0.000 0.193 47 E C 1.954 178.550 176.600 -0.007 0.000 0.989 47 E CA 1.293 57.692 56.400 -0.002 0.000 0.800 47 E CB -0.084 29.618 29.700 0.004 0.000 0.746 47 E HN 0.518 nan 8.360 nan 0.000 0.452 48 E N 0.129 120.327 120.200 -0.003 0.000 2.106 48 E HA -0.149 4.202 4.350 0.002 0.000 0.192 48 E C 2.182 178.759 176.600 -0.039 0.000 0.984 48 E CA 0.814 57.211 56.400 -0.004 0.000 0.806 48 E CB -0.078 29.636 29.700 0.024 0.000 0.750 48 E HN 0.263 nan 8.360 nan 0.000 0.458 49 C N 1.385 120.637 119.300 -0.080 0.000 2.429 49 C HA -0.114 4.348 4.460 0.002 0.000 0.277 49 C C 2.179 177.123 174.990 -0.077 0.000 1.262 49 C CA 0.550 59.482 59.018 -0.144 0.000 1.733 49 C CB -0.677 26.927 27.740 -0.226 0.000 2.010 49 C HN 0.462 nan 8.230 nan 0.000 0.483 50 D N 0.227 120.601 120.400 -0.044 0.000 2.149 50 D HA -0.130 4.512 4.640 0.002 0.000 0.198 50 D C 2.288 178.580 176.300 -0.014 0.000 0.990 50 D CA 1.097 55.086 54.000 -0.018 0.000 0.839 50 D CB -0.502 40.293 40.800 -0.009 0.000 0.948 50 D HN 0.493 nan 8.370 nan 0.000 0.460 51 R N 0.005 120.495 120.500 -0.017 0.000 2.148 51 R HA 0.036 4.378 4.340 0.002 0.000 0.227 51 R C 2.373 178.663 176.300 -0.015 0.000 1.103 51 R CA 0.402 56.495 56.100 -0.011 0.000 0.983 51 R CB 0.012 30.308 30.300 -0.006 0.000 0.874 51 R HN 0.227 nan 8.270 nan 0.000 0.451 52 I N -0.378 120.176 120.570 -0.027 0.000 2.406 52 I HA 0.016 4.187 4.170 0.002 0.000 0.249 52 I C 1.187 177.285 176.117 -0.031 0.000 1.122 52 I CA 0.673 61.953 61.300 -0.032 0.000 1.431 52 I CB -0.270 37.700 38.000 -0.050 0.000 1.087 52 I HN 0.327 nan 8.210 nan 0.000 0.424 53 G N 1.651 110.434 108.800 -0.029 0.000 2.828 53 G HA2 -0.281 3.680 3.960 0.002 0.000 0.463 53 G HA3 -0.281 3.680 3.960 0.002 0.000 0.463 53 G C -0.129 174.747 174.900 -0.040 0.000 1.394 53 G CA -0.399 44.692 45.100 -0.015 0.000 0.862 53 G HN 0.353 nan 8.290 nan 0.000 0.540 54 K N -0.054 120.320 120.400 -0.044 0.000 2.485 54 K HA 0.371 4.692 4.320 0.002 0.000 0.277 54 K C 1.126 177.629 176.600 -0.162 0.000 0.990 54 K CA 0.589 56.777 56.287 -0.165 0.000 0.994 54 K CB -0.053 32.291 32.500 -0.261 0.000 0.906 54 K HN 0.924 nan 8.250 nan 0.000 0.488 55 I N -0.451 120.002 120.570 -0.196 0.000 3.595 55 I HA 0.560 4.731 4.170 0.002 0.000 0.289 55 I C -0.700 175.321 176.117 -0.160 0.000 1.145 55 I CA -1.466 59.753 61.300 -0.135 0.000 1.071 55 I CB 1.504 39.452 38.000 -0.088 0.000 1.364 55 I HN 0.353 nan 8.210 nan 0.000 0.486 56 R N 1.175 121.614 120.500 -0.103 0.000 2.540 56 R HA 0.535 4.876 4.340 0.002 0.000 0.287 56 R C -0.917 175.342 176.300 -0.068 0.000 0.980 56 R CA -1.027 55.018 56.100 -0.091 0.000 0.966 56 R CB 1.926 32.191 30.300 -0.059 0.000 1.106 56 R HN 0.505 nan 8.270 nan 0.000 0.480 57 V N 1.951 121.830 119.914 -0.059 0.000 2.617 57 V HA 0.128 4.249 4.120 0.002 0.000 0.304 57 V C 1.543 177.627 176.094 -0.016 0.000 1.040 57 V CA 1.929 64.212 62.300 -0.030 0.000 1.149 57 V CB 0.648 32.462 31.823 -0.016 0.000 0.914 57 V HN 1.114 nan 8.190 nan 0.000 0.487 58 G N 3.904 112.702 108.800 -0.003 0.000 2.238 58 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 58 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 58 G C 0.034 174.937 174.900 0.005 0.000 0.996 58 G CA 0.079 45.182 45.100 0.004 0.000 0.632 58 G HN 0.631 nan 8.290 nan 0.000 0.503 59 E N 0.207 120.405 120.200 -0.003 0.000 2.302 59 E HA 0.883 5.235 4.350 0.002 0.000 0.255 59 E C 0.425 177.029 176.600 0.007 0.000 1.099 59 E CA 0.409 56.808 56.400 -0.003 0.000 0.929 59 E CB 1.479 31.168 29.700 -0.017 0.000 1.203 59 E HN 1.090 nan 8.360 nan 0.000 0.459 60 A N -0.274 122.551 122.820 0.007 0.000 2.515 60 A HA 0.879 5.200 4.320 0.002 0.000 0.296 60 A C -1.434 176.158 177.584 0.013 0.000 1.094 60 A CA -0.210 51.837 52.037 0.017 0.000 0.718 60 A CB 1.638 20.646 19.000 0.013 0.000 1.307 60 A HN 0.518 nan 8.150 nan 0.000 0.408 61 A N 0.320 123.166 122.820 0.044 0.000 2.475 61 A HA 0.743 5.065 4.320 0.002 0.000 0.301 61 A C -1.125 176.518 177.584 0.098 0.000 1.059 61 A CA -0.488 51.572 52.037 0.038 0.000 0.710 61 A CB 1.463 20.468 19.000 0.007 0.000 1.288 61 A HN 1.404 nan 8.150 nan 0.000 0.408 62 V N 1.636 121.575 119.914 0.041 0.000 2.513 62 V HA 0.793 4.915 4.120 0.002 0.000 0.299 62 V C 0.462 176.605 176.094 0.082 0.000 1.035 62 V CA 0.121 62.440 62.300 0.030 0.000 0.889 62 V CB 1.401 33.141 31.823 -0.139 0.000 0.988 62 V HN 1.254 nan 8.190 nan 0.000 0.440 63 T N 0.994 115.654 114.554 0.178 0.000 2.804 63 T HA 0.769 5.120 4.350 0.002 0.000 0.290 63 T C 0.238 175.091 174.700 0.256 0.000 1.099 63 T CA -0.191 62.025 62.100 0.193 0.000 1.011 63 T CB 1.604 70.605 68.868 0.221 0.000 1.291 63 T HN 0.935 nan 8.240 nan 0.000 0.523 64 G N -0.897 108.024 108.800 0.201 0.000 2.616 64 G HA2 0.514 4.475 3.960 0.002 0.000 0.268 64 G HA3 0.514 4.475 3.960 0.002 0.000 0.268 64 G C 0.689 175.656 174.900 0.112 0.000 1.213 64 G CA -0.396 44.802 45.100 0.163 0.000 0.926 64 G HN 1.233 nan 8.290 nan 0.000 0.523 65 A N -0.750 122.095 122.820 0.043 0.000 2.430 65 A HA 0.576 4.897 4.320 0.002 0.000 0.243 65 A C 1.700 179.291 177.584 0.012 0.000 1.254 65 A CA 1.140 53.192 52.037 0.025 0.000 0.914 65 A CB -0.792 18.206 19.000 -0.003 0.000 0.998 65 A HN 2.361 nan 8.150 nan 0.000 0.515 66 G N 1.260 110.067 108.800 0.011 0.000 2.651 66 G HA2 -0.405 3.556 3.960 0.002 0.000 0.315 66 G HA3 -0.405 3.556 3.960 0.002 0.000 0.315 66 G C 0.660 175.555 174.900 -0.007 0.000 1.258 66 G CA 0.486 45.590 45.100 0.005 0.000 1.002 66 G HN 0.428 nan 8.290 nan 0.000 0.551 67 N N 0.924 119.621 118.700 -0.005 0.000 2.521 67 N HA 0.098 4.839 4.740 0.002 0.000 0.188 67 N C 1.047 176.549 175.510 -0.013 0.000 1.146 67 N CA 0.303 53.346 53.050 -0.010 0.000 0.893 67 N CB -0.114 38.369 38.487 -0.007 0.000 0.975 67 N HN 0.474 nan 8.380 nan 0.000 0.451 68 L N 2.423 123.639 121.223 -0.011 0.000 2.426 68 L HA 0.118 4.459 4.340 0.002 0.000 0.271 68 L C -0.997 175.861 176.870 -0.020 0.000 1.169 68 L CA -1.217 53.616 54.840 -0.011 0.000 0.836 68 L CB 0.516 42.572 42.059 -0.004 0.000 1.112 68 L HN -0.106 nan 8.230 nan 0.000 0.465 69 P HA -0.038 nan 4.420 nan 0.000 0.274 69 P C -0.345 176.923 177.300 -0.053 0.000 1.370 69 P CA 0.468 63.544 63.100 -0.040 0.000 0.760 69 P CB -0.371 31.304 31.700 -0.042 0.000 1.308 70 V N -4.429 115.465 119.914 -0.034 0.000 3.126 70 V HA 0.472 4.593 4.120 0.002 0.000 0.314 70 V C 1.453 177.497 176.094 -0.084 0.000 1.138 70 V CA -1.160 61.121 62.300 -0.032 0.000 1.034 70 V CB 2.095 33.952 31.823 0.058 0.000 1.075 70 V HN -0.277 nan 8.190 nan 0.000 0.442 71 R N 0.048 120.457 120.500 -0.152 0.000 2.080 71 R HA 0.262 4.603 4.340 0.002 0.000 0.222 71 R C -0.422 175.611 176.300 -0.445 0.000 1.107 71 R CA 1.214 57.081 56.100 -0.387 0.000 0.980 71 R CB -0.021 29.914 30.300 -0.608 0.000 0.879 71 R HN 0.741 nan 8.270 nan 0.000 0.439 72 Y N -1.467 118.838 120.300 0.009 0.000 2.605 72 Y HA 0.478 5.029 4.550 0.003 0.000 0.343 72 Y C -0.497 175.376 175.900 -0.043 0.000 1.036 72 Y CA -1.346 56.750 58.100 -0.005 0.000 1.065 72 Y CB 1.689 40.146 38.460 -0.004 0.000 1.288 72 Y HN -0.381 nan 8.280 nan 0.000 0.481 73 V N 3.461 123.446 119.914 0.118 0.000 2.487 73 V HA 0.424 4.546 4.120 0.002 0.000 0.298 73 V C -0.511 175.460 176.094 -0.205 0.000 1.028 73 V CA -0.792 61.439 62.300 -0.116 0.000 0.860 73 V CB 1.542 33.241 31.823 -0.206 0.000 0.991 73 V HN 0.552 nan 8.190 nan 0.000 0.427 74 I N 4.739 125.145 120.570 -0.273 0.000 2.307 74 I HA 0.351 4.522 4.170 0.002 0.000 0.289 74 I C -0.450 175.485 176.117 -0.303 0.000 1.021 74 I CA -0.515 60.654 61.300 -0.219 0.000 1.224 74 I CB 0.773 38.650 38.000 -0.205 0.000 1.376 74 I HN 0.647 nan 8.210 nan 0.000 0.470 75 H N 5.410 124.442 119.070 -0.063 0.000 2.846 75 H HA 0.441 4.998 4.556 0.001 0.000 0.278 75 H C 0.180 175.481 175.328 -0.044 0.000 1.117 75 H CA -0.301 55.718 56.048 -0.048 0.000 1.406 75 H CB 0.761 30.507 29.762 -0.028 0.000 1.445 75 H HN 0.662 nan 8.280 nan 0.000 0.469 76 A N 3.158 125.991 122.820 0.021 0.000 2.260 76 A HA 0.596 4.917 4.320 0.002 0.000 0.312 76 A C 0.371 177.981 177.584 0.044 0.000 1.321 76 A CA -0.653 51.400 52.037 0.026 0.000 0.928 76 A CB -0.081 18.930 19.000 0.019 0.000 1.158 76 A HN 0.806 nan 8.150 nan 0.000 0.542 77 A N 2.800 125.642 122.820 0.038 0.000 2.457 77 A HA 0.430 4.751 4.320 0.002 0.000 0.298 77 A C 1.035 178.635 177.584 0.026 0.000 1.288 77 A CA 0.258 52.311 52.037 0.027 0.000 0.956 77 A CB -0.453 18.546 19.000 -0.001 0.000 1.135 77 A HN 1.883 nan 8.150 nan 0.000 0.535 78 V N 0.859 120.794 119.914 0.035 0.000 3.644 78 V HA 0.471 4.592 4.120 0.002 0.000 0.267 78 V C 0.140 176.252 176.094 0.031 0.000 1.277 78 V CA 0.730 63.050 62.300 0.034 0.000 1.096 78 V CB -1.563 30.285 31.823 0.041 0.000 0.828 78 V HN 0.976 nan 8.190 nan 0.000 0.446 79 L N -3.492 117.752 121.223 0.035 0.000 2.933 79 L HA 1.109 5.450 4.340 0.002 0.000 0.271 79 L C -0.033 176.869 176.870 0.053 0.000 1.071 79 L CA 0.050 54.914 54.840 0.039 0.000 0.938 79 L CB 0.692 42.777 42.059 0.043 0.000 1.534 79 L HN 0.496 nan 8.230 nan 0.000 0.396 80 G N -0.695 108.147 108.800 0.069 0.000 1.781 80 G HA2 -0.095 3.866 3.960 0.002 0.000 0.082 80 G HA3 -0.095 3.866 3.960 0.002 0.000 0.082 80 G C -0.102 174.870 174.900 0.120 0.000 0.919 80 G CA 0.213 45.386 45.100 0.121 0.000 1.202 80 G HN 0.685 nan 8.290 nan 0.000 0.393 81 D N 1.885 122.359 120.400 0.123 0.000 2.378 81 D HA 0.132 4.774 4.640 0.002 0.000 0.222 81 D C 0.783 177.114 176.300 0.052 0.000 0.980 81 D CA 1.393 55.456 54.000 0.104 0.000 0.907 81 D CB 0.530 41.374 40.800 0.073 0.000 0.899 81 D HN 0.522 nan 8.370 nan 0.000 0.527 82 E N 0.192 120.416 120.200 0.039 0.000 2.331 82 E HA 0.260 4.611 4.350 0.002 0.000 0.275 82 E C -2.703 173.915 176.600 0.029 0.000 0.895 82 E CA -2.218 54.198 56.400 0.026 0.000 0.753 82 E CB 2.802 32.510 29.700 0.013 0.000 1.216 82 E HN -0.206 nan 8.360 nan 0.000 0.434 83 P HA 0.114 nan 4.420 nan 0.000 0.275 83 P C -0.849 176.464 177.300 0.022 0.000 1.228 83 P CA -0.251 62.864 63.100 0.025 0.000 0.786 83 P CB 1.042 32.754 31.700 0.021 0.000 0.927 84 A N 2.768 125.603 122.820 0.025 0.000 2.520 84 A HA 0.449 4.770 4.320 0.002 0.000 0.245 84 A C 0.656 178.251 177.584 0.019 0.000 1.072 84 A CA 0.476 52.528 52.037 0.024 0.000 0.761 84 A CB -0.683 18.333 19.000 0.027 0.000 1.004 84 A HN 0.702 nan 8.150 nan 0.000 0.499 85 S N 1.536 117.245 115.700 0.016 0.000 2.625 85 S HA 0.502 4.974 4.470 0.002 0.000 0.271 85 S C 0.470 175.076 174.600 0.010 0.000 1.161 85 S CA -0.659 57.548 58.200 0.012 0.000 0.820 85 S CB 0.434 63.640 63.200 0.010 0.000 1.137 85 S HN 0.525 nan 8.310 nan 0.000 0.470 86 L N 0.430 121.657 121.223 0.006 0.000 2.187 86 L HA -0.060 4.282 4.340 0.002 0.000 0.213 86 L C 2.709 179.581 176.870 0.002 0.000 1.100 86 L CA 1.885 56.726 54.840 0.003 0.000 0.765 86 L CB -0.535 41.523 42.059 -0.001 0.000 0.904 86 L HN 0.870 nan 8.230 nan 0.000 0.437 87 E N 0.339 120.541 120.200 0.003 0.000 2.072 87 E HA -0.177 4.174 4.350 0.002 0.000 0.190 87 E C 2.157 178.760 176.600 0.006 0.000 0.982 87 E CA 1.875 58.276 56.400 0.003 0.000 0.803 87 E CB -0.129 29.573 29.700 0.002 0.000 0.755 87 E HN 0.467 nan 8.360 nan 0.000 0.453 88 T N -2.152 112.408 114.554 0.009 0.000 2.904 88 T HA -0.056 4.295 4.350 0.002 0.000 0.267 88 T C 1.965 176.676 174.700 0.018 0.000 1.059 88 T CA 1.155 63.263 62.100 0.013 0.000 1.137 88 T CB -0.541 68.335 68.868 0.015 0.000 0.879 88 T HN -0.003 nan 8.240 nan 0.000 0.467 89 V N 1.572 121.496 119.914 0.018 0.000 2.307 89 V HA -0.081 4.040 4.120 0.002 0.000 0.245 89 V C 3.006 179.111 176.094 0.019 0.000 1.045 89 V CA 2.029 64.343 62.300 0.023 0.000 1.024 89 V CB -0.765 31.068 31.823 0.016 0.000 0.651 89 V HN 0.472 nan 8.190 nan 0.000 0.449 90 R N 0.226 120.730 120.500 0.006 0.000 2.083 90 R HA -0.211 4.130 4.340 0.002 0.000 0.237 90 R C 2.420 178.724 176.300 0.007 0.000 1.137 90 R CA 1.929 58.029 56.100 -0.002 0.000 0.951 90 R CB -0.195 30.101 30.300 -0.007 0.000 0.851 90 R HN 0.464 nan 8.270 nan 0.000 0.434 91 K N -0.319 120.087 120.400 0.011 0.000 2.026 91 K HA -0.108 4.213 4.320 0.002 0.000 0.208 91 K C 2.102 178.718 176.600 0.027 0.000 1.048 91 K CA 1.466 57.761 56.287 0.014 0.000 0.929 91 K CB -0.156 32.349 32.500 0.009 0.000 0.713 91 K HN 0.237 nan 8.250 nan 0.000 0.439 92 A N 0.856 123.697 122.820 0.036 0.000 1.930 92 A HA -0.133 4.188 4.320 0.002 0.000 0.217 92 A C 2.200 179.843 177.584 0.098 0.000 1.175 92 A CA 1.894 53.964 52.037 0.056 0.000 0.627 92 A CB -0.842 18.191 19.000 0.055 0.000 0.815 92 A HN 0.246 nan 8.150 nan 0.000 0.443 93 T N -0.377 114.237 114.554 0.100 0.000 2.746 93 T HA -0.137 4.214 4.350 0.002 0.000 0.267 93 T C 1.991 176.755 174.700 0.108 0.000 1.039 93 T CA 1.655 63.840 62.100 0.143 0.000 1.142 93 T CB -0.159 68.714 68.868 0.009 0.000 0.866 93 T HN 0.589 nan 8.240 nan 0.000 0.444 94 K N 0.801 121.229 120.400 0.047 0.000 2.057 94 K HA -0.074 4.247 4.320 0.002 0.000 0.207 94 K C 2.521 179.152 176.600 0.052 0.000 1.049 94 K CA 1.357 57.663 56.287 0.032 0.000 0.931 94 K CB -0.121 32.386 32.500 0.012 0.000 0.714 94 K HN 0.168 nan 8.250 nan 0.000 0.440 95 S N 0.465 116.197 115.700 0.053 0.000 2.383 95 S HA -0.101 4.370 4.470 0.002 0.000 0.227 95 S C 1.975 176.610 174.600 0.060 0.000 1.026 95 S CA 1.068 59.294 58.200 0.043 0.000 0.981 95 S CB -0.152 63.066 63.200 0.029 0.000 0.818 95 S HN 0.507 nan 8.310 nan 0.000 0.472 96 A N 1.486 124.370 122.820 0.106 0.000 1.898 96 A HA 0.033 4.354 4.320 0.002 0.000 0.216 96 A C 2.102 179.788 177.584 0.169 0.000 1.181 96 A CA 1.039 53.142 52.037 0.110 0.000 0.620 96 A CB -0.692 18.394 19.000 0.143 0.000 0.819 96 A HN 0.438 nan 8.150 nan 0.000 0.442 97 L N -0.069 121.295 121.223 0.235 0.000 2.046 97 L HA -0.238 4.103 4.340 0.002 0.000 0.208 97 L C 2.761 179.685 176.870 0.090 0.000 1.077 97 L CA 1.885 56.834 54.840 0.182 0.000 0.747 97 L CB -0.673 41.443 42.059 0.094 0.000 0.896 97 L HN 0.736 nan 8.230 nan 0.000 0.432 98 E N -0.046 120.189 120.200 0.059 0.000 2.153 98 E HA -0.229 4.123 4.350 0.002 0.000 0.194 98 E C 1.931 178.541 176.600 0.017 0.000 0.988 98 E CA 0.835 57.253 56.400 0.030 0.000 0.811 98 E CB -0.087 29.625 29.700 0.019 0.000 0.746 98 E HN 0.293 nan 8.360 nan 0.000 0.466 99 K N 0.906 121.314 120.400 0.012 0.000 2.057 99 K HA -0.033 4.288 4.320 0.002 0.000 0.206 99 K C 2.295 178.880 176.600 -0.024 0.000 1.050 99 K CA 1.251 57.525 56.287 -0.023 0.000 0.935 99 K CB -0.569 31.906 32.500 -0.042 0.000 0.715 99 K HN 0.280 nan 8.250 nan 0.000 0.439 100 A N 1.236 124.065 122.820 0.015 0.000 1.883 100 A HA -0.147 4.174 4.320 0.002 0.000 0.217 100 A C 2.548 180.155 177.584 0.039 0.000 1.186 100 A CA 1.882 53.942 52.037 0.039 0.000 0.624 100 A CB -0.775 18.285 19.000 0.099 0.000 0.822 100 A HN 0.064 nan 8.150 nan 0.000 0.444 101 V N -0.070 119.867 119.914 0.038 0.000 2.261 101 V HA -0.283 3.838 4.120 0.002 0.000 0.246 101 V C 2.398 178.502 176.094 0.017 0.000 1.047 101 V CA 2.335 64.654 62.300 0.031 0.000 1.015 101 V CB -0.962 30.877 31.823 0.027 0.000 0.642 101 V HN 0.652 nan 8.190 nan 0.000 0.446 102 E N -0.032 120.169 120.200 0.003 0.000 2.130 102 E HA -0.231 4.121 4.350 0.002 0.000 0.196 102 E C 1.990 178.582 176.600 -0.013 0.000 0.998 102 E CA 1.348 57.743 56.400 -0.008 0.000 0.806 102 E CB -0.212 29.475 29.700 -0.022 0.000 0.738 102 E HN 0.511 nan 8.360 nan 0.000 0.459 103 L N -0.493 120.716 121.223 -0.025 0.000 2.599 103 L HA 0.114 4.456 4.340 0.002 0.000 0.230 103 L C 1.208 178.100 176.870 0.037 0.000 1.141 103 L CA 0.200 55.026 54.840 -0.023 0.000 0.877 103 L CB -0.058 41.941 42.059 -0.100 0.000 1.009 103 L HN 0.239 nan 8.230 nan 0.000 0.447 104 G N 1.124 109.946 108.800 0.038 0.000 2.305 104 G HA2 -0.277 3.684 3.960 0.002 0.000 0.287 104 G HA3 -0.277 3.684 3.960 0.002 0.000 0.287 104 G C 0.213 175.157 174.900 0.074 0.000 1.036 104 G CA -0.014 45.117 45.100 0.051 0.000 0.887 104 G HN 0.242 nan 8.290 nan 0.000 0.505 105 L N -1.492 119.784 121.223 0.088 0.000 2.453 105 L HA 0.387 4.728 4.340 0.002 0.000 0.261 105 L C 1.624 178.555 176.870 0.101 0.000 1.179 105 L CA -0.164 54.746 54.840 0.116 0.000 0.813 105 L CB 0.805 42.950 42.059 0.143 0.000 1.110 105 L HN 0.167 nan 8.230 nan 0.000 0.466 106 K N -0.309 120.154 120.400 0.106 0.000 2.399 106 K HA 0.114 4.435 4.320 0.002 0.000 0.196 106 K C -0.017 176.659 176.600 0.126 0.000 1.117 106 K CA 0.325 56.670 56.287 0.096 0.000 0.965 106 K CB 0.770 33.313 32.500 0.072 0.000 0.983 106 K HN 0.773 nan 8.250 nan 0.000 0.531 107 T N -0.950 113.704 114.554 0.168 0.000 2.937 107 T HA 0.573 4.925 4.350 0.002 0.000 0.297 107 T C -0.697 174.209 174.700 0.344 0.000 0.991 107 T CA -0.743 61.513 62.100 0.260 0.000 0.990 107 T CB 1.694 70.724 68.868 0.270 0.000 0.991 107 T HN -0.217 nan 8.240 nan 0.000 0.440 108 V N 1.927 122.014 119.914 0.288 0.000 2.760 108 V HA 0.864 4.985 4.120 0.002 0.000 0.309 108 V C -0.025 176.029 176.094 -0.066 0.000 1.077 108 V CA -1.073 61.318 62.300 0.153 0.000 0.910 108 V CB 1.969 33.872 31.823 0.134 0.000 1.008 108 V HN 1.314 nan 8.190 nan 0.000 0.424 109 A N 4.048 126.574 122.820 -0.490 0.000 2.317 109 A HA 0.916 5.237 4.320 0.002 0.000 0.327 109 A C -1.174 176.249 177.584 -0.268 0.000 1.178 109 A CA -0.270 51.426 52.037 -0.569 0.000 0.817 109 A CB 0.577 18.784 19.000 -1.320 0.000 1.189 109 A HN 0.642 nan 8.150 nan 0.000 0.489 110 F N 3.218 123.077 119.950 -0.151 0.000 2.508 110 F HA 0.610 5.138 4.527 0.001 0.000 0.325 110 F C -1.908 173.854 175.800 -0.064 0.000 1.090 110 F CA -1.706 56.236 58.000 -0.097 0.000 0.945 110 F CB 3.008 41.968 39.000 -0.068 0.000 1.156 110 F HN 0.421 nan 8.300 nan 0.000 0.463 111 P HA 0.325 nan 4.420 nan 0.000 0.289 111 P C -1.053 176.238 177.300 -0.014 0.000 1.300 111 P CA -0.568 62.514 63.100 -0.030 0.000 0.828 111 P CB 1.771 33.481 31.700 0.018 0.000 1.235 112 L N 1.067 122.210 121.223 -0.133 0.000 2.404 112 L HA 0.206 4.548 4.340 0.002 0.000 0.277 112 L C 0.651 177.515 176.870 -0.010 0.000 1.184 112 L CA -0.484 54.317 54.840 -0.065 0.000 1.013 112 L CB -0.876 41.120 42.059 -0.106 0.000 1.318 112 L HN 0.200 nan 8.230 nan 0.000 0.435 113 L N 3.482 124.730 121.223 0.040 0.000 2.615 113 L HA -0.035 4.306 4.340 0.002 0.000 0.284 113 L C 1.482 178.375 176.870 0.038 0.000 1.237 113 L CA 0.972 55.846 54.840 0.055 0.000 0.905 113 L CB 0.004 42.113 42.059 0.085 0.000 1.149 113 L HN 0.893 nan 8.230 nan 0.000 0.499 114 G N 1.446 110.272 108.800 0.043 0.000 2.199 114 G HA2 -0.346 3.615 3.960 0.002 0.000 0.254 114 G HA3 -0.346 3.615 3.960 0.002 0.000 0.254 114 G C 0.816 175.737 174.900 0.034 0.000 0.982 114 G CA 0.626 45.747 45.100 0.036 0.000 0.632 114 G HN 0.743 nan 8.290 nan 0.000 0.529 115 T N -1.584 112.991 114.554 0.035 0.000 3.081 115 T HA 0.504 4.855 4.350 0.002 0.000 0.250 115 T C 1.914 176.650 174.700 0.060 0.000 1.100 115 T CA 1.227 63.348 62.100 0.035 0.000 1.038 115 T CB 0.522 69.399 68.868 0.015 0.000 0.962 115 T HN 1.108 nan 8.240 nan 0.000 0.516 116 G N 1.552 110.400 108.800 0.080 0.000 2.964 116 G HA2 0.210 4.171 3.960 0.002 0.000 0.191 116 G HA3 0.210 4.171 3.960 0.002 0.000 0.191 116 G C 1.243 176.181 174.900 0.063 0.000 1.978 116 G CA 0.358 45.515 45.100 0.095 0.000 0.861 116 G HN 0.213 nan 8.290 nan 0.000 0.584 117 V N 1.857 121.806 119.914 0.057 0.000 2.392 117 V HA -0.099 4.023 4.120 0.002 0.000 0.249 117 V C 3.133 179.251 176.094 0.039 0.000 1.059 117 V CA 2.181 64.507 62.300 0.043 0.000 1.051 117 V CB -1.096 30.752 31.823 0.042 0.000 0.658 117 V HN 0.586 nan 8.190 nan 0.000 0.455 118 G N -0.453 108.372 108.800 0.042 0.000 2.462 118 G HA2 0.022 3.984 3.960 0.002 0.000 0.220 118 G HA3 0.022 3.984 3.960 0.002 0.000 0.220 118 G C 1.382 176.300 174.900 0.030 0.000 1.121 118 G CA 0.985 46.106 45.100 0.036 0.000 0.758 118 G HN 1.125 nan 8.290 nan 0.000 0.559 119 G N -0.822 107.997 108.800 0.032 0.000 2.179 119 G HA2 -0.271 3.691 3.960 0.002 0.000 0.257 119 G HA3 -0.271 3.691 3.960 0.002 0.000 0.257 119 G C 0.341 175.254 174.900 0.022 0.000 1.010 119 G CA 0.468 45.584 45.100 0.027 0.000 0.736 119 G HN 0.553 nan 8.290 nan 0.000 0.513 120 L N 1.216 122.452 121.223 0.021 0.000 2.418 120 L HA 0.438 4.780 4.340 0.002 0.000 0.265 120 L C -1.192 175.685 176.870 0.012 0.000 1.143 120 L CA -2.155 52.694 54.840 0.015 0.000 0.809 120 L CB 0.675 42.742 42.059 0.014 0.000 1.124 120 L HN -0.021 nan 8.230 nan 0.000 0.456 121 P HA 0.023 nan 4.420 nan 0.000 0.271 121 P C 0.786 178.085 177.300 -0.001 0.000 1.216 121 P CA -0.245 62.858 63.100 0.004 0.000 0.771 121 P CB 1.376 33.078 31.700 0.002 0.000 0.864 122 V N 3.117 123.029 119.914 -0.003 0.000 2.287 122 V HA -0.262 3.859 4.120 0.002 0.000 0.248 122 V C 2.339 178.423 176.094 -0.018 0.000 1.053 122 V CA 2.144 64.436 62.300 -0.013 0.000 1.027 122 V CB -1.175 30.640 31.823 -0.014 0.000 0.646 122 V HN 0.495 nan 8.190 nan 0.000 0.447 123 E N 0.903 121.095 120.200 -0.014 0.000 2.038 123 E HA -0.188 4.163 4.350 0.002 0.000 0.195 123 E C 2.265 178.854 176.600 -0.017 0.000 1.000 123 E CA 1.708 58.099 56.400 -0.016 0.000 0.803 123 E CB -0.828 28.865 29.700 -0.012 0.000 0.750 123 E HN 0.571 nan 8.360 nan 0.000 0.448 124 A N 0.506 123.319 122.820 -0.013 0.000 1.933 124 A HA -0.133 4.189 4.320 0.002 0.000 0.218 124 A C 2.502 180.076 177.584 -0.017 0.000 1.175 124 A CA 1.376 53.405 52.037 -0.013 0.000 0.628 124 A CB -0.668 18.327 19.000 -0.008 0.000 0.814 124 A HN 0.151 nan 8.150 nan 0.000 0.444 125 V N -0.181 119.723 119.914 -0.016 0.000 2.307 125 V HA -0.230 3.891 4.120 0.002 0.000 0.245 125 V C 3.069 179.145 176.094 -0.031 0.000 1.045 125 V CA 1.861 64.150 62.300 -0.018 0.000 1.024 125 V CB -1.195 30.619 31.823 -0.013 0.000 0.651 125 V HN 0.612 nan 8.190 nan 0.000 0.449 126 A N 0.557 123.356 122.820 -0.035 0.000 1.883 126 A HA -0.303 4.019 4.320 0.002 0.000 0.217 126 A C 2.376 179.930 177.584 -0.049 0.000 1.186 126 A CA 2.381 54.390 52.037 -0.047 0.000 0.624 126 A CB -0.616 18.358 19.000 -0.043 0.000 0.822 126 A HN 0.577 nan 8.150 nan 0.000 0.444 127 R N -0.406 120.071 120.500 -0.038 0.000 2.080 127 R HA -0.045 4.296 4.340 0.002 0.000 0.236 127 R C 0.865 177.140 176.300 -0.042 0.000 1.137 127 R CA 1.458 57.536 56.100 -0.037 0.000 0.943 127 R CB -0.788 29.495 30.300 -0.028 0.000 0.846 127 R HN 0.268 nan 8.270 nan 0.000 0.431 131 E N 1.026 121.183 120.200 -0.072 0.000 2.085 131 E HA -0.205 4.147 4.350 0.002 0.000 0.194 131 E C 1.473 178.035 176.600 -0.064 0.000 0.994 131 E CA 1.501 57.867 56.400 -0.057 0.000 0.801 131 E CB 0.244 29.918 29.700 -0.044 0.000 0.743 131 E HN 0.334 nan 8.360 nan 0.000 0.453 132 E N 0.409 120.562 120.200 -0.079 0.000 2.107 132 E HA -0.099 4.252 4.350 0.002 0.000 0.191 132 E C 2.162 178.698 176.600 -0.107 0.000 0.982 132 E CA 0.570 56.921 56.400 -0.081 0.000 0.809 132 E CB -0.106 29.544 29.700 -0.083 0.000 0.756 132 E HN 0.352 nan 8.360 nan 0.000 0.459 133 I N 1.067 121.542 120.570 -0.158 0.000 2.286 133 I HA -0.251 3.920 4.170 0.002 0.000 0.248 133 I C 2.123 178.177 176.117 -0.106 0.000 1.115 133 I CA 1.087 62.279 61.300 -0.181 0.000 1.392 133 I CB -0.180 37.670 38.000 -0.250 0.000 1.065 133 I HN -0.008 nan 8.210 nan 0.000 0.418 134 K N 0.905 121.255 120.400 -0.083 0.000 2.362 134 K HA -0.132 4.189 4.320 0.002 0.000 0.200 134 K C 1.785 178.361 176.600 -0.041 0.000 1.046 134 K CA 0.902 57.156 56.287 -0.055 0.000 0.952 134 K CB -0.016 32.455 32.500 -0.047 0.000 0.753 134 K HN 0.344 nan 8.250 nan 0.000 0.466 135 K N 0.471 120.845 120.400 -0.043 0.000 2.365 135 K HA 0.078 4.399 4.320 0.002 0.000 0.197 135 K C 0.694 177.281 176.600 -0.022 0.000 1.042 135 K CA -0.001 56.268 56.287 -0.029 0.000 0.987 135 K CB 0.300 32.783 32.500 -0.028 0.000 0.779 135 K HN 0.051 nan 8.250 nan 0.000 0.484 136 A N 3.296 126.100 122.820 -0.027 0.000 2.366 136 A HA 0.195 4.516 4.320 0.002 0.000 0.249 136 A C -2.164 175.418 177.584 -0.003 0.000 1.084 136 A CA -1.218 50.813 52.037 -0.011 0.000 0.794 136 A CB -0.230 18.763 19.000 -0.012 0.000 1.034 136 A HN -0.007 nan 8.150 nan 0.000 0.491 137 P HA 0.081 nan 4.420 nan 0.000 0.269 137 P C -0.483 176.825 177.300 0.013 0.000 1.215 137 P CA -0.137 62.969 63.100 0.010 0.000 0.780 137 P CB 0.609 32.318 31.700 0.016 0.000 0.898 138 D N 0.396 120.803 120.400 0.012 0.000 2.350 138 D HA -0.087 4.554 4.640 0.002 0.000 0.216 138 D C 1.679 177.993 176.300 0.022 0.000 0.968 138 D CA 1.360 55.368 54.000 0.014 0.000 0.894 138 D CB -0.512 40.294 40.800 0.010 0.000 0.909 138 D HN 0.503 nan 8.370 nan 0.000 0.520 139 T N -1.742 112.827 114.554 0.026 0.000 3.118 139 T HA 0.013 4.365 4.350 0.002 0.000 0.260 139 T C 0.996 175.723 174.700 0.046 0.000 1.139 139 T CA -0.070 62.049 62.100 0.033 0.000 1.085 139 T CB 0.234 69.120 68.868 0.031 0.000 0.934 139 T HN 0.068 nan 8.240 nan 0.000 0.518 140 L N 1.525 122.776 121.223 0.048 0.000 2.296 140 L HA 0.492 4.833 4.340 0.002 0.000 0.286 140 L C -0.459 176.452 176.870 0.068 0.000 1.023 140 L CA -0.744 54.136 54.840 0.067 0.000 0.812 140 L CB 1.632 43.733 42.059 0.069 0.000 1.223 140 L HN 0.156 nan 8.230 nan 0.000 0.421 141 E N 4.458 124.714 120.200 0.093 0.000 2.133 141 E HA 0.351 4.702 4.350 0.002 0.000 0.274 141 E C -1.612 175.064 176.600 0.126 0.000 0.930 141 E CA -0.662 55.795 56.400 0.095 0.000 0.770 141 E CB 1.809 31.574 29.700 0.108 0.000 1.104 141 E HN 0.432 nan 8.360 nan 0.000 0.403 142 V N 4.316 124.283 119.914 0.088 0.000 2.370 142 V HA 0.250 4.371 4.120 0.002 0.000 0.283 142 V C 0.002 176.140 176.094 0.072 0.000 1.023 142 V CA -0.519 61.840 62.300 0.098 0.000 0.857 142 V CB 1.708 33.530 31.823 -0.002 0.000 0.985 142 V HN 0.699 nan 8.190 nan 0.000 0.443 143 T N 6.805 121.411 114.554 0.086 0.000 2.749 143 T HA 0.600 4.951 4.350 0.002 0.000 0.287 143 T C -0.404 174.335 174.700 0.065 0.000 0.970 143 T CA -0.255 61.872 62.100 0.045 0.000 0.980 143 T CB 0.786 69.697 68.868 0.072 0.000 0.924 143 T HN 0.253 nan 8.240 nan 0.000 0.456 144 L N 4.109 125.337 121.223 0.007 0.000 2.275 144 L HA 0.444 4.785 4.340 0.002 0.000 0.288 144 L C -0.611 176.249 176.870 -0.017 0.000 1.046 144 L CA -0.524 54.336 54.840 0.033 0.000 0.805 144 L CB 0.417 42.456 42.059 -0.034 0.000 1.193 144 L HN 0.574 nan 8.230 nan 0.000 0.426 145 Y N 1.338 121.585 120.300 -0.089 0.000 2.320 145 Y HA 0.623 5.173 4.550 0.001 0.000 0.334 145 Y C 0.823 176.585 175.900 -0.229 0.000 1.055 145 Y CA -0.482 57.555 58.100 -0.105 0.000 1.143 145 Y CB 1.869 40.294 38.460 -0.058 0.000 1.193 145 Y HN 0.597 nan 8.280 nan 0.000 0.477 146 G N 2.298 111.062 108.800 -0.060 0.000 2.417 146 G HA2 0.282 4.243 3.960 0.002 0.000 0.320 146 G HA3 0.282 4.243 3.960 0.002 0.000 0.320 146 G C -0.549 174.365 174.900 0.023 0.000 1.204 146 G CA -0.369 44.663 45.100 -0.113 0.000 0.923 146 G HN 0.642 nan 8.290 nan 0.000 0.466 147 Y N 1.440 121.795 120.300 0.091 0.000 2.439 147 Y HA 0.112 4.663 4.550 0.002 0.000 0.292 147 Y C 1.819 177.755 175.900 0.059 0.000 1.130 147 Y CA 0.382 58.534 58.100 0.086 0.000 1.254 147 Y CB 0.040 38.538 38.460 0.063 0.000 1.000 147 Y HN 0.308 nan 8.280 nan 0.000 0.554 148 R N -0.215 120.389 120.500 0.173 0.000 2.778 148 R HA 0.184 4.525 4.340 0.002 0.000 0.277 148 R C 0.926 177.263 176.300 0.062 0.000 0.977 148 R CA -0.615 55.548 56.100 0.105 0.000 0.950 148 R CB 1.468 31.818 30.300 0.085 0.000 1.165 148 R HN -0.150 nan 8.270 nan 0.000 0.474 149 E N 2.182 122.410 120.200 0.047 0.000 2.097 149 E HA -0.261 4.090 4.350 0.002 0.000 0.196 149 E C 1.321 177.929 176.600 0.014 0.000 1.000 149 E CA 2.277 58.692 56.400 0.025 0.000 0.804 149 E CB 0.142 29.855 29.700 0.021 0.000 0.740 149 E HN 0.707 nan 8.360 nan 0.000 0.454 150 E N -0.311 119.899 120.200 0.018 0.000 2.204 150 E HA -0.210 4.141 4.350 0.002 0.000 0.195 150 E C 1.228 177.830 176.600 0.002 0.000 0.990 150 E CA 1.402 57.808 56.400 0.009 0.000 0.821 150 E CB -0.206 29.502 29.700 0.013 0.000 0.750 150 E HN 0.267 nan 8.360 nan 0.000 0.477 151 D N 1.371 121.773 120.400 0.004 0.000 2.149 151 D HA -0.038 4.603 4.640 0.002 0.000 0.201 151 D C 2.053 178.335 176.300 -0.030 0.000 0.972 151 D CA 1.407 55.398 54.000 -0.015 0.000 0.835 151 D CB -0.198 40.588 40.800 -0.022 0.000 0.966 151 D HN 0.347 nan 8.370 nan 0.000 0.476 152 A N 1.295 124.100 122.820 -0.026 0.000 1.902 152 A HA -0.200 4.122 4.320 0.002 0.000 0.217 152 A C 2.065 179.628 177.584 -0.034 0.000 1.181 152 A CA 1.342 53.355 52.037 -0.040 0.000 0.623 152 A CB -0.496 18.482 19.000 -0.037 0.000 0.818 152 A HN 0.169 nan 8.150 nan 0.000 0.443 153 E N -0.357 119.830 120.200 -0.022 0.000 2.106 153 E HA -0.087 4.264 4.350 0.002 0.000 0.192 153 E C 2.280 178.868 176.600 -0.021 0.000 0.984 153 E CA 0.818 57.206 56.400 -0.019 0.000 0.806 153 E CB -0.251 29.442 29.700 -0.011 0.000 0.750 153 E HN 0.629 nan 8.360 nan 0.000 0.458 154 A N 1.126 123.933 122.820 -0.021 0.000 1.933 154 A HA -0.158 4.164 4.320 0.002 0.000 0.218 154 A C 2.132 179.698 177.584 -0.030 0.000 1.175 154 A CA 0.953 52.977 52.037 -0.022 0.000 0.628 154 A CB -0.488 18.500 19.000 -0.020 0.000 0.814 154 A HN 0.134 nan 8.150 nan 0.000 0.444 155 I N -0.970 119.578 120.570 -0.038 0.000 2.226 155 I HA -0.256 3.916 4.170 0.002 0.000 0.245 155 I C 2.751 178.843 176.117 -0.041 0.000 1.100 155 I CA 1.251 62.524 61.300 -0.045 0.000 1.374 155 I CB -0.337 37.629 38.000 -0.057 0.000 1.057 155 I HN 0.289 nan 8.210 nan 0.000 0.413 156 R N 0.397 120.874 120.500 -0.037 0.000 2.096 156 R HA -0.124 4.217 4.340 0.002 0.000 0.235 156 R C 2.379 178.663 176.300 -0.028 0.000 1.127 156 R CA 1.128 57.208 56.100 -0.033 0.000 0.968 156 R CB -0.283 30.000 30.300 -0.029 0.000 0.861 156 R HN 0.334 nan 8.270 nan 0.000 0.440 157 R N -0.082 120.403 120.500 -0.025 0.000 2.189 157 R HA -0.033 4.309 4.340 0.002 0.000 0.223 157 R C 1.952 178.238 176.300 -0.023 0.000 1.092 157 R CA 1.076 57.164 56.100 -0.021 0.000 0.989 157 R CB -0.025 30.265 30.300 -0.018 0.000 0.876 157 R HN 0.189 nan 8.270 nan 0.000 0.457 158 A N 0.709 123.512 122.820 -0.028 0.000 2.123 158 A HA 0.103 4.425 4.320 0.002 0.000 0.214 158 A C 1.115 178.679 177.584 -0.032 0.000 1.152 158 A CA 0.045 52.064 52.037 -0.030 0.000 0.728 158 A CB -0.021 18.958 19.000 -0.035 0.000 0.814 158 A HN 0.080 nan 8.150 nan 0.000 0.464 159 L N 0.000 121.203 121.223 -0.033 0.000 2.949 159 L HA 0.000 4.341 4.340 0.002 0.000 0.249 159 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 159 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502