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 2gt4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THFVVLGFRF RVSEEELLLP DEQHDDYRWL TSDALLASDN VHANSRAYFL DATA SEQUENCE AEKRTGVPGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.284 121.915 119.600 0.052 0.000 2.016 2 M HA 0.418 4.898 4.480 -0.000 0.000 0.315 2 M C -1.785 174.543 176.300 0.046 0.000 0.930 2 M CA -0.553 54.776 55.300 0.048 0.000 0.899 2 M CB 0.944 33.556 32.600 0.020 0.000 1.401 2 M HN 0.465 nan 8.290 nan 0.000 0.386 3 F N 4.852 124.766 119.950 -0.060 0.000 2.420 3 F HA 0.507 5.034 4.527 -0.000 0.000 0.352 3 F C -1.066 174.676 175.800 -0.097 0.000 1.108 3 F CA -0.296 57.640 58.000 -0.107 0.000 1.162 3 F CB 0.656 39.589 39.000 -0.112 0.000 1.118 3 F HN 0.414 nan 8.300 nan 0.000 0.510 4 L N 6.375 127.256 121.223 -0.570 0.000 2.357 4 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 4 L C 0.368 177.125 176.870 -0.188 0.000 1.080 4 L CA -0.967 53.706 54.840 -0.277 0.000 0.803 4 L CB 1.061 42.997 42.059 -0.205 0.000 1.174 4 L HN 0.592 nan 8.230 nan 0.000 0.443 5 R N 0.893 121.391 120.500 -0.002 0.000 2.734 5 R HA -0.059 4.281 4.340 -0.000 0.000 0.266 5 R C 0.907 177.255 176.300 0.080 0.000 1.044 5 R CA -0.197 55.941 56.100 0.063 0.000 1.128 5 R CB 0.244 30.587 30.300 0.072 0.000 1.010 5 R HN 0.502 nan 8.270 nan 0.000 0.461 6 Q N 1.714 121.594 119.800 0.135 0.000 2.082 6 Q HA -0.318 4.022 4.340 -0.000 0.000 0.211 6 Q C 1.666 177.829 176.000 0.273 0.000 1.002 6 Q CA 2.314 58.259 55.803 0.237 0.000 0.868 6 Q CB -0.059 28.825 28.738 0.243 0.000 0.931 6 Q HN 0.685 nan 8.270 nan 0.000 0.414 7 E N -0.852 119.453 120.200 0.176 0.000 2.077 7 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 7 E C 1.338 178.006 176.600 0.113 0.000 0.989 7 E CA 1.374 57.856 56.400 0.137 0.000 0.800 7 E CB -0.054 29.698 29.700 0.086 0.000 0.746 7 E HN 0.459 nan 8.360 nan 0.000 0.452 8 D N -0.123 120.336 120.400 0.097 0.000 2.117 8 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 8 D C 1.615 177.977 176.300 0.103 0.000 0.982 8 D CA 0.641 54.682 54.000 0.069 0.000 0.828 8 D CB -0.364 40.463 40.800 0.046 0.000 0.967 8 D HN 0.176 nan 8.370 nan 0.000 0.464 9 F N 1.702 121.623 119.950 -0.049 0.000 2.146 9 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 9 F C 2.182 178.045 175.800 0.105 0.000 1.096 9 F CA 1.133 59.074 58.000 -0.099 0.000 1.275 9 F CB -0.505 38.298 39.000 -0.327 0.000 1.008 9 F HN -0.075 nan 8.300 nan 0.000 0.480 10 A N -0.511 122.475 122.820 0.277 0.000 1.883 10 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 10 A C 2.244 179.748 177.584 -0.133 0.000 1.186 10 A CA 2.492 54.694 52.037 0.274 0.000 0.624 10 A CB -1.474 17.711 19.000 0.308 0.000 0.822 10 A HN 0.420 nan 8.150 nan 0.000 0.444 11 T N -0.395 114.094 114.554 -0.110 0.000 2.684 11 T HA -0.137 4.212 4.350 -0.000 0.000 0.267 11 T C 1.883 176.460 174.700 -0.205 0.000 1.036 11 T CA 1.607 63.599 62.100 -0.180 0.000 1.148 11 T CB -0.511 68.303 68.868 -0.090 0.000 0.863 11 T HN 0.151 nan 8.240 nan 0.000 0.436 12 V N 1.142 120.961 119.914 -0.158 0.000 2.287 12 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 12 V C 2.665 178.621 176.094 -0.230 0.000 1.053 12 V CA 1.503 63.706 62.300 -0.162 0.000 1.027 12 V CB -0.643 31.120 31.823 -0.100 0.000 0.646 12 V HN 0.320 nan 8.190 nan 0.000 0.447 13 V N -0.254 119.468 119.914 -0.320 0.000 2.358 13 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 13 V C 2.518 178.531 176.094 -0.136 0.000 1.047 13 V CA 2.314 64.473 62.300 -0.236 0.000 1.035 13 V CB -0.797 30.940 31.823 -0.143 0.000 0.658 13 V HN 0.488 nan 8.190 nan 0.000 0.452 14 R N 0.076 120.316 120.500 -0.434 0.000 2.096 14 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 14 R C 2.129 178.280 176.300 -0.249 0.000 1.127 14 R CA 1.952 57.688 56.100 -0.607 0.000 0.968 14 R CB -0.109 29.533 30.300 -1.096 0.000 0.861 14 R HN 0.520 nan 8.270 nan 0.000 0.440 15 S N -1.653 113.926 115.700 -0.202 0.000 2.502 15 S HA 0.085 4.555 4.470 -0.000 0.000 0.215 15 S C 0.293 174.853 174.600 -0.067 0.000 1.009 15 S CA 0.218 58.345 58.200 -0.121 0.000 0.908 15 S CB 1.130 64.258 63.200 -0.120 0.000 0.801 15 S HN 0.351 nan 8.310 nan 0.000 0.505 16 T N 2.404 116.914 114.554 -0.073 0.000 2.886 16 T HA 0.373 4.723 4.350 -0.000 0.000 0.330 16 T C -3.239 171.386 174.700 -0.125 0.000 1.488 16 T CA -1.640 60.419 62.100 -0.068 0.000 1.054 16 T CB 1.460 70.281 68.868 -0.077 0.000 1.348 16 T HN -0.239 nan 8.240 nan 0.000 0.489 17 P HA 0.290 nan 4.420 nan 0.000 0.268 17 P C -0.424 176.683 177.300 -0.323 0.000 1.204 17 P CA -0.215 62.594 63.100 -0.484 0.000 0.768 17 P CB 0.384 31.625 31.700 -0.765 0.000 0.842 18 L N 2.311 123.310 121.223 -0.374 0.000 2.439 18 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 18 L C 0.387 177.208 176.870 -0.082 0.000 1.153 18 L CA -1.010 53.684 54.840 -0.242 0.000 0.808 18 L CB 0.750 42.544 42.059 -0.443 0.000 1.126 18 L HN 0.107 nan 8.230 nan 0.000 0.460 19 V N 0.760 120.703 119.914 0.049 0.000 2.459 19 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 19 V C -0.060 176.155 176.094 0.201 0.000 1.029 19 V CA -0.369 61.999 62.300 0.113 0.000 0.874 19 V CB 1.642 33.513 31.823 0.079 0.000 0.985 19 V HN 0.943 nan 8.190 nan 0.000 0.438 20 S N 5.042 120.861 115.700 0.198 0.000 2.627 20 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 20 S C -1.188 173.451 174.600 0.066 0.000 1.127 20 S CA -0.931 57.340 58.200 0.118 0.000 0.863 20 S CB 1.863 65.068 63.200 0.008 0.000 1.121 20 S HN 0.463 nan 8.310 nan 0.000 0.479 21 L N 1.516 122.730 121.223 -0.016 0.000 2.322 21 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 21 L C -1.100 175.533 176.870 -0.395 0.000 1.014 21 L CA -0.770 54.062 54.840 -0.014 0.000 0.815 21 L CB 1.525 43.640 42.059 0.092 0.000 1.247 21 L HN 0.597 nan 8.230 nan 0.000 0.421 22 D N 2.076 122.326 120.400 -0.250 0.000 2.185 22 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 22 D C -1.006 175.130 176.300 -0.273 0.000 1.027 22 D CA 0.030 53.807 54.000 -0.373 0.000 0.861 22 D CB 1.661 42.371 40.800 -0.150 0.000 1.202 22 D HN 0.044 nan 8.370 nan 0.000 0.453 23 F N 1.784 121.731 119.950 -0.004 0.000 2.375 23 F HA 0.429 4.956 4.527 -0.000 0.000 0.361 23 F C 0.390 176.056 175.800 -0.223 0.000 1.117 23 F CA -0.979 56.979 58.000 -0.070 0.000 1.037 23 F CB 0.485 39.471 39.000 -0.023 0.000 1.192 23 F HN 0.121 nan 8.300 nan 0.000 0.452 24 I N 4.516 124.988 120.570 -0.163 0.000 2.281 24 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 24 I C -0.611 175.397 176.117 -0.182 0.000 1.085 24 I CA -0.375 60.817 61.300 -0.181 0.000 1.257 24 I CB 0.448 38.185 38.000 -0.438 0.000 1.430 24 I HN 0.204 nan 8.210 nan 0.000 0.489 25 V N 6.304 126.194 119.914 -0.040 0.000 2.334 25 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 25 V C 0.075 176.269 176.094 0.167 0.000 1.016 25 V CA -0.636 61.587 62.300 -0.127 0.000 0.832 25 V CB 1.477 33.221 31.823 -0.132 0.000 0.999 25 V HN 0.664 nan 8.190 nan 0.000 0.439 26 E N 4.419 124.665 120.200 0.077 0.000 2.166 26 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 26 E C -0.258 176.337 176.600 -0.008 0.000 0.941 26 E CA -0.682 55.650 56.400 -0.113 0.000 0.784 26 E CB 1.279 30.831 29.700 -0.246 0.000 1.115 26 E HN 0.854 nan 8.360 nan 0.000 0.399 27 N N 1.498 120.134 118.700 -0.108 0.000 2.431 27 N HA -0.006 4.734 4.740 -0.000 0.000 0.289 27 N C 0.684 176.054 175.510 -0.233 0.000 1.277 27 N CA 0.095 52.962 53.050 -0.305 0.000 0.972 27 N CB 0.342 38.343 38.487 -0.811 0.000 1.143 27 N HN 0.381 nan 8.380 nan 0.000 0.578 28 S N -1.306 114.256 115.700 -0.229 0.000 2.481 28 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 28 S C 1.144 175.655 174.600 -0.148 0.000 0.996 28 S CA 0.252 58.360 58.200 -0.154 0.000 0.942 28 S CB -0.379 62.743 63.200 -0.130 0.000 0.768 28 S HN 0.578 nan 8.310 nan 0.000 0.520 29 R N 1.081 121.468 120.500 -0.189 0.000 2.335 29 R HA 0.287 4.627 4.340 -0.000 0.000 0.223 29 R C 1.299 177.517 176.300 -0.137 0.000 0.940 29 R CA 0.308 56.321 56.100 -0.146 0.000 1.086 29 R CB -0.426 29.783 30.300 -0.151 0.000 1.073 29 R HN 0.535 nan 8.270 nan 0.000 0.504 30 G N 1.765 110.457 108.800 -0.180 0.000 2.198 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G C -0.289 174.412 174.900 -0.331 0.000 1.025 30 G CA 0.274 45.239 45.100 -0.225 0.000 0.769 30 G HN 0.434 nan 8.290 nan 0.000 0.507 31 E N -1.212 118.813 120.200 -0.293 0.000 2.250 31 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 31 E C -0.437 176.056 176.600 -0.179 0.000 1.018 31 E CA -0.737 55.590 56.400 -0.123 0.000 0.873 31 E CB 0.910 30.669 29.700 0.099 0.000 1.134 31 E HN 0.181 nan 8.360 nan 0.000 0.403 32 F N 1.059 121.163 119.950 0.256 0.000 2.508 32 F HA 0.298 4.825 4.527 -0.000 0.000 0.325 32 F C -0.278 175.486 175.800 -0.060 0.000 1.090 32 F CA -1.152 56.950 58.000 0.170 0.000 0.945 32 F CB 0.964 40.007 39.000 0.071 0.000 1.156 32 F HN 0.237 nan 8.300 nan 0.000 0.463 33 L N 4.293 125.390 121.223 -0.211 0.000 2.367 33 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 33 L C -1.091 175.695 176.870 -0.140 0.000 1.129 33 L CA 0.124 54.571 54.840 -0.655 0.000 0.839 33 L CB 0.138 41.652 42.059 -0.908 0.000 1.133 33 L HN 0.486 nan 8.230 nan 0.000 0.453 34 L N 4.758 125.946 121.223 -0.058 0.000 2.408 34 L HA 0.734 5.074 4.340 -0.000 0.000 0.268 34 L C 0.109 177.208 176.870 0.382 0.000 0.986 34 L CA -0.658 54.299 54.840 0.194 0.000 0.820 34 L CB 2.060 44.233 42.059 0.191 0.000 1.303 34 L HN 0.732 nan 8.230 nan 0.000 0.411 35 G N 1.113 110.092 108.800 0.299 0.000 2.452 35 G HA2 0.464 4.424 3.960 -0.000 0.000 0.324 35 G HA3 0.464 4.424 3.960 -0.000 0.000 0.324 35 G C -1.321 173.351 174.900 -0.381 0.000 1.214 35 G CA -0.547 44.498 45.100 -0.092 0.000 0.947 35 G HN 0.520 nan 8.290 nan 0.000 0.478 36 K N 0.469 120.233 120.400 -1.061 0.000 2.298 36 K HA 0.311 4.630 4.320 -0.000 0.000 0.280 36 K C 0.207 176.448 176.600 -0.598 0.000 1.032 36 K CA -0.655 54.825 56.287 -1.346 0.000 0.958 36 K CB 0.612 32.205 32.500 -1.511 0.000 0.978 36 K HN 0.346 nan 8.250 nan 0.000 0.472 37 R N 2.862 123.137 120.500 -0.376 0.000 2.220 37 R HA 0.073 4.413 4.340 -0.000 0.000 0.340 37 R C 0.252 176.446 176.300 -0.176 0.000 1.076 37 R CA 0.198 56.202 56.100 -0.160 0.000 0.920 37 R CB 0.076 30.429 30.300 0.090 0.000 1.062 37 R HN 0.827 nan 8.270 nan 0.000 0.469 38 T N 0.092 114.545 114.554 -0.168 0.000 3.057 38 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 38 T C 0.442 175.095 174.700 -0.078 0.000 1.094 38 T CA 0.078 62.099 62.100 -0.132 0.000 1.088 38 T CB -0.305 68.485 68.868 -0.129 0.000 0.934 38 T HN 0.595 nan 8.240 nan 0.000 0.497 39 N N 0.719 119.382 118.700 -0.062 0.000 2.653 39 N HA 0.416 5.156 4.740 -0.000 0.000 0.294 39 N C -0.841 174.653 175.510 -0.027 0.000 1.305 39 N CA -1.074 51.961 53.050 -0.026 0.000 0.827 39 N CB 1.517 40.010 38.487 0.011 0.000 1.415 39 N HN 0.035 nan 8.380 nan 0.000 0.546 40 R N 0.387 120.883 120.500 -0.007 0.000 2.641 40 R HA 0.263 4.603 4.340 -0.000 0.000 0.269 40 R C -1.962 174.335 176.300 -0.005 0.000 1.074 40 R CA -0.951 55.139 56.100 -0.017 0.000 1.133 40 R CB 0.082 30.362 30.300 -0.034 0.000 1.029 40 R HN 0.465 nan 8.270 nan 0.000 0.488 41 P HA 0.065 nan 4.420 nan 0.000 0.278 41 P C -0.654 176.552 177.300 -0.158 0.000 1.266 41 P CA -0.153 62.882 63.100 -0.108 0.000 0.807 41 P CB 0.740 32.364 31.700 -0.127 0.000 1.094 42 A N -0.729 122.090 122.820 -0.001 0.000 2.745 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.296 42 A C 0.616 178.389 177.584 0.316 0.000 1.500 42 A CA 0.886 53.061 52.037 0.229 0.000 0.766 42 A CB -2.594 16.500 19.000 0.156 0.000 1.030 42 A HN 0.688 nan 8.150 nan 0.000 0.489 43 Q N -0.768 119.115 119.800 0.138 0.000 2.330 43 Q HA 0.372 4.711 4.340 -0.000 0.000 0.279 43 Q C 1.493 177.502 176.000 0.015 0.000 1.024 43 Q CA 1.466 57.302 55.803 0.055 0.000 0.900 43 Q CB 0.111 28.848 28.738 -0.001 0.000 1.221 43 Q HN 1.969 nan 8.270 nan 0.000 0.396 44 G N 2.396 111.160 108.800 -0.061 0.000 2.213 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 44 G C -0.519 174.250 174.900 -0.218 0.000 0.991 44 G CA 0.070 45.069 45.100 -0.168 0.000 0.629 44 G HN 0.618 nan 8.290 nan 0.000 0.517 45 Y N -0.679 119.599 120.300 -0.036 0.000 2.295 45 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 45 Y C 0.537 176.290 175.900 -0.246 0.000 1.311 45 Y CA -0.400 57.655 58.100 -0.075 0.000 1.430 45 Y CB 0.525 38.916 38.460 -0.114 0.000 1.339 45 Y HN 0.172 nan 8.280 nan 0.000 0.552 46 W N 1.775 123.039 121.300 -0.060 0.000 2.478 46 W HA 0.571 5.231 4.660 -0.000 0.000 0.318 46 W C -1.525 174.809 176.519 -0.308 0.000 1.062 46 W CA -0.518 56.775 57.345 -0.086 0.000 1.210 46 W CB 0.818 30.238 29.460 -0.067 0.000 1.325 46 W HN 0.132 nan 8.180 nan 0.000 0.496 47 F N 1.873 121.926 119.950 0.173 0.000 2.588 47 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 47 F C 0.406 176.272 175.800 0.110 0.000 1.069 47 F CA -1.651 56.406 58.000 0.096 0.000 0.931 47 F CB 0.961 39.947 39.000 -0.024 0.000 1.260 47 F HN 0.124 nan 8.300 nan 0.000 0.465 48 V N 0.646 120.750 119.914 0.317 0.000 2.872 48 V HA 0.315 4.435 4.120 -0.000 0.000 0.307 48 V C -2.509 173.683 176.094 0.164 0.000 1.072 48 V CA -1.440 60.995 62.300 0.226 0.000 1.148 48 V CB -0.178 31.775 31.823 0.217 0.000 0.954 48 V HN 0.528 nan 8.190 nan 0.000 0.490 49 P HA 0.564 nan 4.420 nan 0.000 0.270 49 P C 0.292 177.535 177.300 -0.095 0.000 1.223 49 P CA 0.817 63.976 63.100 0.098 0.000 0.785 49 P CB 0.641 32.474 31.700 0.221 0.000 0.923 50 G N -1.098 107.592 108.800 -0.184 0.000 2.313 50 G HA2 0.566 4.525 3.960 -0.000 0.000 0.296 50 G HA3 0.566 4.525 3.960 -0.000 0.000 0.296 50 G C -1.375 173.371 174.900 -0.255 0.000 1.356 50 G CA -0.015 44.816 45.100 -0.449 0.000 0.833 50 G HN 0.752 nan 8.290 nan 0.000 0.552 51 G N -1.127 107.525 108.800 -0.247 0.000 2.523 51 G HA2 0.734 4.694 3.960 -0.000 0.000 0.291 51 G HA3 0.734 4.694 3.960 -0.000 0.000 0.291 51 G C -0.785 174.112 174.900 -0.005 0.000 1.450 51 G CA -0.220 44.829 45.100 -0.085 0.000 0.790 51 G HN 1.170 nan 8.290 nan 0.000 0.496 52 R N -0.578 119.979 120.500 0.095 0.000 2.500 52 R HA 0.708 5.048 4.340 -0.000 0.000 0.277 52 R C -0.689 175.674 176.300 0.103 0.000 1.026 52 R CA -0.666 55.528 56.100 0.156 0.000 1.058 52 R CB 1.577 32.027 30.300 0.251 0.000 1.078 52 R HN 0.234 nan 8.270 nan 0.000 0.509 53 V N 3.175 123.155 119.914 0.110 0.000 2.488 53 V HA 0.071 4.191 4.120 -0.000 0.000 0.277 53 V C 0.400 176.533 176.094 0.065 0.000 1.046 53 V CA -0.238 62.117 62.300 0.092 0.000 0.986 53 V CB 0.972 32.857 31.823 0.104 0.000 0.989 53 V HN 0.765 nan 8.190 nan 0.000 0.475 54 Q N 2.187 122.017 119.800 0.051 0.000 2.256 54 Q HA 0.322 4.662 4.340 -0.000 0.000 0.232 54 Q C 0.006 176.023 176.000 0.028 0.000 0.965 54 Q CA -0.839 54.981 55.803 0.027 0.000 0.908 54 Q CB 0.756 29.509 28.738 0.027 0.000 1.209 54 Q HN 0.559 nan 8.270 nan 0.000 0.489 55 K N 1.464 121.873 120.400 0.016 0.000 2.511 55 K HA -0.138 4.182 4.320 -0.000 0.000 0.280 55 K C -0.690 175.923 176.600 0.021 0.000 1.008 55 K CA 0.769 57.065 56.287 0.016 0.000 1.050 55 K CB 0.005 32.510 32.500 0.009 0.000 0.889 55 K HN 0.548 nan 8.250 nan 0.000 0.484 56 D N 1.351 121.764 120.400 0.022 0.000 3.077 56 D HA -0.210 4.429 4.640 -0.000 0.000 0.217 56 D C -0.780 175.536 176.300 0.027 0.000 1.162 56 D CA 1.155 55.168 54.000 0.022 0.000 0.943 56 D CB -0.866 39.945 40.800 0.018 0.000 1.122 56 D HN 0.791 nan 8.370 nan 0.000 0.413 57 E N 0.888 121.109 120.200 0.035 0.000 2.174 57 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 57 E C 0.339 176.969 176.600 0.050 0.000 0.992 57 E CA -0.357 56.069 56.400 0.043 0.000 0.803 57 E CB 0.812 30.543 29.700 0.051 0.000 1.090 57 E HN 0.202 nan 8.360 nan 0.000 0.396 58 T N 1.456 116.037 114.554 0.046 0.000 2.900 58 T HA 0.076 4.426 4.350 -0.000 0.000 0.307 58 T C 1.626 176.369 174.700 0.073 0.000 1.065 58 T CA -0.488 61.642 62.100 0.049 0.000 1.105 58 T CB 0.618 69.505 68.868 0.032 0.000 0.979 58 T HN 0.547 nan 8.240 nan 0.000 0.544 59 L N 0.530 121.804 121.223 0.084 0.000 2.079 59 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 59 L C 2.887 179.824 176.870 0.113 0.000 1.081 59 L CA 1.520 56.436 54.840 0.127 0.000 0.752 59 L CB -0.751 41.397 42.059 0.148 0.000 0.896 59 L HN 0.684 nan 8.230 nan 0.000 0.433 60 E N 0.548 120.778 120.200 0.050 0.000 2.038 60 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 60 E C 2.302 178.936 176.600 0.057 0.000 1.000 60 E CA 1.666 58.072 56.400 0.010 0.000 0.803 60 E CB -0.430 29.258 29.700 -0.020 0.000 0.750 60 E HN 0.463 nan 8.360 nan 0.000 0.448 61 A N 0.693 123.548 122.820 0.059 0.000 1.930 61 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 61 A C 2.343 179.984 177.584 0.095 0.000 1.175 61 A CA 1.742 53.817 52.037 0.063 0.000 0.627 61 A CB -0.788 18.240 19.000 0.045 0.000 0.815 61 A HN 0.272 nan 8.150 nan 0.000 0.443 62 A N -1.170 121.720 122.820 0.117 0.000 1.902 62 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 62 A C 2.019 179.707 177.584 0.173 0.000 1.181 62 A CA 1.581 53.697 52.037 0.133 0.000 0.623 62 A CB -0.736 18.347 19.000 0.139 0.000 0.818 62 A HN 0.590 nan 8.150 nan 0.000 0.443 63 F N 0.841 120.817 119.950 0.044 0.000 2.126 63 F HA -0.173 4.353 4.527 -0.000 0.000 0.299 63 F C 2.309 178.085 175.800 -0.040 0.000 1.096 63 F CA 2.228 60.238 58.000 0.017 0.000 1.255 63 F CB -0.125 38.787 39.000 -0.147 0.000 0.997 63 F HN 0.367 nan 8.300 nan 0.000 0.479 64 E N -0.455 119.861 120.200 0.195 0.000 2.072 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 64 E C 2.343 178.958 176.600 0.024 0.000 0.982 64 E CA 0.870 57.319 56.400 0.083 0.000 0.803 64 E CB -0.271 29.464 29.700 0.059 0.000 0.755 64 E HN 0.358 nan 8.360 nan 0.000 0.453 65 R N 0.992 121.520 120.500 0.046 0.000 2.073 65 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 65 R C 2.303 178.627 176.300 0.041 0.000 1.134 65 R CA 1.085 57.208 56.100 0.038 0.000 0.952 65 R CB -0.150 30.180 30.300 0.050 0.000 0.850 65 R HN 0.136 nan 8.270 nan 0.000 0.433 66 L N 0.300 121.566 121.223 0.071 0.000 2.109 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 66 L C 2.648 179.601 176.870 0.137 0.000 1.086 66 L CA 1.614 56.541 54.840 0.145 0.000 0.760 66 L CB -0.513 41.685 42.059 0.233 0.000 0.910 66 L HN 0.445 nan 8.230 nan 0.000 0.437 67 T N -2.581 111.889 114.554 -0.140 0.000 2.746 67 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 67 T C 1.767 176.401 174.700 -0.109 0.000 1.039 67 T CA 1.384 63.280 62.100 -0.340 0.000 1.142 67 T CB -0.306 68.199 68.868 -0.606 0.000 0.866 67 T HN 0.111 nan 8.240 nan 0.000 0.444 68 M N 2.414 121.978 119.600 -0.060 0.000 2.086 68 M HA 0.224 4.704 4.480 -0.000 0.000 0.261 68 M C 2.523 178.826 176.300 0.006 0.000 1.067 68 M CA 1.772 57.058 55.300 -0.023 0.000 1.116 68 M CB -0.918 31.673 32.600 -0.016 0.000 1.348 68 M HN 0.340 nan 8.290 nan 0.000 0.407 69 A N -0.584 122.252 122.820 0.026 0.000 1.969 69 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 69 A C 2.051 179.674 177.584 0.065 0.000 1.169 69 A CA 1.743 53.804 52.037 0.039 0.000 0.635 69 A CB -0.617 18.409 19.000 0.043 0.000 0.810 69 A HN 0.601 nan 8.150 nan 0.000 0.445 70 E N -0.546 119.715 120.200 0.101 0.000 2.127 70 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 70 E C 1.732 178.389 176.600 0.095 0.000 0.964 70 E CA 0.776 57.261 56.400 0.142 0.000 0.832 70 E CB -0.069 29.786 29.700 0.258 0.000 0.790 70 E HN 0.648 nan 8.360 nan 0.000 0.465 71 L N -1.046 120.211 121.223 0.057 0.000 2.672 71 L HA 0.316 4.656 4.340 -0.000 0.000 0.236 71 L C 1.244 178.115 176.870 0.002 0.000 1.092 71 L CA 0.393 55.248 54.840 0.025 0.000 0.887 71 L CB 0.442 42.528 42.059 0.045 0.000 1.168 71 L HN 0.183 nan 8.230 nan 0.000 0.502 72 G N 1.623 110.423 108.800 -0.000 0.000 2.143 72 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 72 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 72 G C -0.450 174.446 174.900 -0.005 0.000 0.991 72 G CA 0.306 45.404 45.100 -0.004 0.000 0.689 72 G HN 0.158 nan 8.290 nan 0.000 0.522 73 L N -0.014 121.201 121.223 -0.014 0.000 2.441 73 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 73 L C 0.186 177.024 176.870 -0.053 0.000 0.973 73 L CA -1.267 53.560 54.840 -0.021 0.000 0.842 73 L CB 1.578 43.637 42.059 -0.000 0.000 1.239 73 L HN 0.265 nan 8.230 nan 0.000 0.406 74 R N 5.481 125.954 120.500 -0.045 0.000 2.248 74 R HA 0.646 4.986 4.340 -0.000 0.000 0.328 74 R C -1.611 174.652 176.300 -0.062 0.000 1.067 74 R CA -0.181 55.889 56.100 -0.051 0.000 0.924 74 R CB 0.277 30.559 30.300 -0.029 0.000 1.013 74 R HN 0.745 nan 8.270 nan 0.000 0.454 75 L N 6.845 128.022 121.223 -0.078 0.000 2.381 75 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 75 L C -2.160 174.720 176.870 0.017 0.000 0.997 75 L CA -2.554 52.240 54.840 -0.077 0.000 0.818 75 L CB 2.471 44.414 42.059 -0.192 0.000 1.310 75 L HN 0.610 nan 8.230 nan 0.000 0.416 76 P HA 0.203 nan 4.420 nan 0.000 0.279 76 P C 0.860 177.826 177.300 -0.557 0.000 1.252 76 P CA -0.454 62.541 63.100 -0.174 0.000 0.811 76 P CB 1.688 33.293 31.700 -0.158 0.000 1.035 77 I N 1.451 121.506 120.570 -0.860 0.000 2.315 77 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 77 I C 1.864 177.451 176.117 -0.883 0.000 1.125 77 I CA 2.343 62.715 61.300 -1.547 0.000 1.392 77 I CB -0.311 37.163 38.000 -0.877 0.000 1.065 77 I HN 0.422 nan 8.210 nan 0.000 0.424 78 T N -1.262 113.015 114.554 -0.462 0.000 2.977 78 T HA -0.032 4.317 4.350 -0.000 0.000 0.271 78 T C 1.725 176.309 174.700 -0.193 0.000 1.105 78 T CA 0.822 62.778 62.100 -0.240 0.000 1.116 78 T CB -0.530 68.246 68.868 -0.153 0.000 0.878 78 T HN 0.412 nan 8.240 nan 0.000 0.509 79 A N 1.232 123.882 122.820 -0.284 0.000 2.167 79 A HA 0.525 4.845 4.320 -0.000 0.000 0.214 79 A C 1.422 178.933 177.584 -0.122 0.000 1.151 79 A CA 0.369 52.287 52.037 -0.199 0.000 0.735 79 A CB -0.651 18.195 19.000 -0.257 0.000 0.802 79 A HN 0.657 nan 8.150 nan 0.000 0.467 80 G N -0.835 107.893 108.800 -0.119 0.000 2.388 80 G HA2 0.478 4.438 3.960 -0.000 0.000 0.330 80 G HA3 0.478 4.438 3.960 -0.000 0.000 0.330 80 G C -0.544 174.611 174.900 0.426 0.000 1.142 80 G CA -0.441 44.836 45.100 0.295 0.000 0.908 80 G HN 0.290 nan 8.290 nan 0.000 0.473 81 Q N 1.785 121.886 119.800 0.502 0.000 2.322 81 Q HA 0.299 4.639 4.340 -0.000 0.000 0.256 81 Q C -0.637 175.656 176.000 0.489 0.000 0.960 81 Q CA -0.790 55.264 55.803 0.418 0.000 0.934 81 Q CB 0.681 29.603 28.738 0.307 0.000 1.200 81 Q HN 0.461 nan 8.270 nan 0.000 0.435 82 F N 4.349 124.469 119.950 0.284 0.000 2.572 82 F HA -0.017 4.510 4.527 -0.000 0.000 0.370 82 F C -0.875 174.966 175.800 0.069 0.000 1.103 82 F CA 0.418 58.405 58.000 -0.022 0.000 1.286 82 F CB 0.417 39.409 39.000 -0.013 0.000 1.105 82 F HN 0.659 nan 8.300 nan 0.000 0.583 83 Y N 5.236 125.037 120.300 -0.832 0.000 2.696 83 Y HA 0.460 5.010 4.550 -0.000 0.000 0.255 83 Y C 0.174 175.825 175.900 -0.415 0.000 1.103 83 Y CA 0.129 57.953 58.100 -0.460 0.000 1.126 83 Y CB 0.223 38.544 38.460 -0.231 0.000 1.197 83 Y HN 1.025 nan 8.280 nan 0.000 0.574 84 G N 0.145 108.273 108.800 -1.119 0.000 2.707 84 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 84 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 84 G C -1.667 172.983 174.900 -0.416 0.000 1.315 84 G CA -0.629 44.011 45.100 -0.767 0.000 0.832 84 G HN 0.289 nan 8.290 nan 0.000 0.573 85 V N 0.914 120.640 119.914 -0.312 0.000 2.350 85 V HA 0.662 4.782 4.120 -0.000 0.000 0.276 85 V C -0.029 175.939 176.094 -0.210 0.000 1.028 85 V CA -0.199 62.050 62.300 -0.085 0.000 0.860 85 V CB 0.723 32.552 31.823 0.009 0.000 0.990 85 V HN 0.646 nan 8.190 nan 0.000 0.453 86 W N 2.565 123.858 121.300 -0.011 0.000 2.703 86 W HA 0.729 5.389 4.660 -0.000 0.000 0.359 86 W C -0.102 176.391 176.519 -0.043 0.000 1.168 86 W CA -0.741 56.613 57.345 0.015 0.000 1.177 86 W CB 1.078 30.609 29.460 0.118 0.000 1.434 86 W HN 0.348 nan 8.180 nan 0.000 0.618 87 Q N 0.846 120.800 119.800 0.256 0.000 2.274 87 Q HA 0.322 4.661 4.340 -0.000 0.000 0.268 87 Q C -1.375 174.630 176.000 0.008 0.000 1.015 87 Q CA -0.624 55.190 55.803 0.019 0.000 0.775 87 Q CB 2.153 30.931 28.738 0.066 0.000 1.256 87 Q HN 0.513 nan 8.270 nan 0.000 0.442 88 H N 2.202 121.061 119.070 -0.351 0.000 2.481 88 H HA 0.446 5.002 4.556 -0.000 0.000 0.333 88 H C -1.157 173.709 175.328 -0.769 0.000 1.066 88 H CA -0.736 55.058 56.048 -0.423 0.000 1.209 88 H CB 1.081 30.745 29.762 -0.163 0.000 1.445 88 H HN 0.423 nan 8.280 nan 0.000 0.488 89 F N 2.854 122.617 119.950 -0.313 0.000 2.477 89 F HA 0.298 4.825 4.527 -0.000 0.000 0.335 89 F C -0.861 174.650 175.800 -0.481 0.000 1.130 89 F CA -0.834 56.989 58.000 -0.294 0.000 0.948 89 F CB 0.876 39.779 39.000 -0.162 0.000 1.154 89 F HN 0.444 nan 8.300 nan 0.000 0.439 90 Y N 1.626 122.098 120.300 0.288 0.000 2.429 90 Y HA 0.313 4.863 4.550 -0.000 0.000 0.342 90 Y C 0.939 176.930 175.900 0.153 0.000 1.004 90 Y CA -1.200 57.017 58.100 0.195 0.000 1.075 90 Y CB 1.085 39.636 38.460 0.151 0.000 1.214 90 Y HN 0.506 nan 8.280 nan 0.000 0.455 91 D N 0.524 121.085 120.400 0.268 0.000 2.219 91 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 91 D C 0.317 176.676 176.300 0.098 0.000 0.970 91 D CA 1.439 55.531 54.000 0.153 0.000 0.851 91 D CB 0.082 40.955 40.800 0.121 0.000 0.943 91 D HN 0.725 nan 8.370 nan 0.000 0.488 92 D N -0.217 120.241 120.400 0.097 0.000 2.627 92 D HA 0.194 4.834 4.640 -0.000 0.000 0.259 92 D C 0.169 176.428 176.300 -0.069 0.000 1.164 92 D CA -0.676 53.304 54.000 -0.034 0.000 1.087 92 D CB 0.728 41.502 40.800 -0.043 0.000 1.217 92 D HN 0.082 nan 8.370 nan 0.000 0.630 93 N N -1.905 116.657 118.700 -0.231 0.000 2.732 93 N HA 0.094 4.834 4.740 -0.000 0.000 0.259 93 N C 0.766 176.144 175.510 -0.219 0.000 1.402 93 N CA -0.747 52.169 53.050 -0.222 0.000 0.829 93 N CB 1.076 39.257 38.487 -0.510 0.000 1.495 93 N HN 0.399 nan 8.380 nan 0.000 0.511 94 F N 0.383 120.292 119.950 -0.069 0.000 2.184 94 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 94 F C 1.921 177.711 175.800 -0.018 0.000 1.076 94 F CA 1.730 59.734 58.000 0.006 0.000 1.295 94 F CB -0.781 38.306 39.000 0.145 0.000 1.026 94 F HN 0.514 nan 8.300 nan 0.000 0.494 95 S N -1.112 113.955 115.700 -1.055 0.000 2.524 95 S HA 0.617 5.087 4.470 -0.000 0.000 0.215 95 S C 0.911 175.245 174.600 -0.443 0.000 0.986 95 S CA 0.113 57.847 58.200 -0.777 0.000 0.911 95 S CB -0.048 62.551 63.200 -1.001 0.000 0.805 95 S HN 1.041 nan 8.310 nan 0.000 0.501 96 G N 0.243 108.781 108.800 -0.436 0.000 2.347 96 G HA2 0.151 4.111 3.960 -0.000 0.000 0.224 96 G HA3 0.151 4.111 3.960 -0.000 0.000 0.224 96 G C 0.016 174.714 174.900 -0.335 0.000 1.318 96 G CA 0.073 44.991 45.100 -0.304 0.000 1.016 96 G HN 0.240 nan 8.290 nan 0.000 0.469 97 T N -0.071 114.329 114.554 -0.257 0.000 3.085 97 T HA 0.234 4.584 4.350 -0.000 0.000 0.264 97 T C 1.024 175.611 174.700 -0.188 0.000 1.019 97 T CA 1.168 63.151 62.100 -0.195 0.000 0.910 97 T CB -0.270 68.538 68.868 -0.098 0.000 1.059 97 T HN 0.355 nan 8.240 nan 0.000 0.542 98 D N 1.270 121.517 120.400 -0.255 0.000 2.219 98 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 98 D C 0.437 176.790 176.300 0.088 0.000 0.970 98 D CA 0.932 54.898 54.000 -0.056 0.000 0.851 98 D CB 0.156 41.009 40.800 0.089 0.000 0.943 98 D HN 0.646 nan 8.370 nan 0.000 0.488 99 F N -1.513 118.412 119.950 -0.042 0.000 2.686 99 F HA 0.402 4.928 4.527 -0.000 0.000 0.311 99 F C -0.025 175.776 175.800 0.002 0.000 1.128 99 F CA -1.484 56.503 58.000 -0.023 0.000 0.946 99 F CB 0.672 39.650 39.000 -0.037 0.000 1.336 99 F HN -0.328 nan 8.300 nan 0.000 0.457 100 T N -1.512 113.188 114.554 0.242 0.000 2.816 100 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 100 T C -0.334 174.517 174.700 0.251 0.000 0.993 100 T CA -0.426 61.790 62.100 0.192 0.000 0.994 100 T CB 1.372 70.348 68.868 0.181 0.000 1.025 100 T HN 0.752 nan 8.240 nan 0.000 0.529 101 T N 1.091 115.792 114.554 0.245 0.000 2.829 101 T HA 0.426 4.776 4.350 -0.000 0.000 0.280 101 T C -1.011 173.827 174.700 0.232 0.000 0.999 101 T CA -0.591 61.635 62.100 0.211 0.000 0.983 101 T CB 0.725 69.759 68.868 0.276 0.000 0.968 101 T HN 0.870 nan 8.240 nan 0.000 0.446 102 H N 2.302 121.324 119.070 -0.079 0.000 2.823 102 H HA 0.516 5.072 4.556 -0.000 0.000 0.332 102 H C -1.577 173.554 175.328 -0.328 0.000 0.980 102 H CA -0.974 54.997 56.048 -0.128 0.000 1.286 102 H CB 0.643 30.436 29.762 0.052 0.000 1.541 102 H HN 0.441 nan 8.280 nan 0.000 0.521 103 F N 4.090 124.043 119.950 0.004 0.000 2.469 103 F HA 0.331 4.858 4.527 -0.000 0.000 0.332 103 F C -0.218 175.471 175.800 -0.185 0.000 1.103 103 F CA -0.858 57.070 58.000 -0.119 0.000 0.979 103 F CB 1.877 40.826 39.000 -0.086 0.000 1.137 103 F HN 0.208 nan 8.300 nan 0.000 0.463 104 V N 4.437 124.345 119.914 -0.011 0.000 2.370 104 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 104 V C -0.439 175.685 176.094 0.050 0.000 1.029 104 V CA -0.672 61.635 62.300 0.011 0.000 0.870 104 V CB 1.356 33.175 31.823 -0.008 0.000 0.984 104 V HN 0.497 nan 8.190 nan 0.000 0.451 105 V N 6.447 126.378 119.914 0.029 0.000 2.448 105 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 105 V C -0.198 175.985 176.094 0.148 0.000 1.025 105 V CA -0.623 61.687 62.300 0.017 0.000 0.859 105 V CB 1.902 33.587 31.823 -0.231 0.000 0.988 105 V HN 0.617 nan 8.190 nan 0.000 0.431 106 L N 4.599 125.926 121.223 0.173 0.000 2.262 106 L HA 0.594 4.934 4.340 -0.000 0.000 0.288 106 L C 0.882 177.800 176.870 0.081 0.000 1.035 106 L CA -0.195 54.759 54.840 0.190 0.000 0.820 106 L CB 1.172 43.466 42.059 0.392 0.000 1.204 106 L HN 0.794 nan 8.230 nan 0.000 0.424 107 G N 2.799 111.555 108.800 -0.074 0.000 2.395 107 G HA2 0.577 4.537 3.960 -0.000 0.000 0.283 107 G HA3 0.577 4.537 3.960 -0.000 0.000 0.283 107 G C -1.091 173.617 174.900 -0.319 0.000 1.178 107 G CA -0.161 44.846 45.100 -0.155 0.000 0.837 107 G HN 0.350 nan 8.290 nan 0.000 0.518 108 F N 0.173 120.249 119.950 0.210 0.000 2.561 108 F HA 0.515 5.042 4.527 -0.000 0.000 0.313 108 F C 0.407 176.356 175.800 0.249 0.000 1.126 108 F CA -0.882 57.365 58.000 0.410 0.000 0.918 108 F CB 2.626 42.113 39.000 0.811 0.000 1.199 108 F HN 0.303 nan 8.300 nan 0.000 0.444 109 R N 3.424 124.129 120.500 0.342 0.000 2.393 109 R HA 0.777 5.117 4.340 -0.000 0.000 0.310 109 R C -1.570 174.941 176.300 0.352 0.000 0.968 109 R CA -0.515 55.632 56.100 0.078 0.000 0.867 109 R CB 1.114 31.340 30.300 -0.123 0.000 1.124 109 R HN 0.633 nan 8.270 nan 0.000 0.450 110 F N -0.216 119.840 119.950 0.176 0.000 2.713 110 F HA 0.522 5.048 4.527 -0.000 0.000 0.311 110 F C -1.321 174.561 175.800 0.136 0.000 1.141 110 F CA -1.436 56.658 58.000 0.156 0.000 0.939 110 F CB 1.030 40.127 39.000 0.162 0.000 1.325 110 F HN 0.258 nan 8.300 nan 0.000 0.453 111 R N 1.604 122.300 120.500 0.326 0.000 2.460 111 R HA 0.842 5.182 4.340 -0.000 0.000 0.303 111 R C -1.335 175.098 176.300 0.222 0.000 0.968 111 R CA -0.567 55.645 56.100 0.187 0.000 0.889 111 R CB 1.718 32.090 30.300 0.120 0.000 1.123 111 R HN 1.030 nan 8.270 nan 0.000 0.455 112 V N -0.233 119.776 119.914 0.158 0.000 3.160 112 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 112 V C -0.805 175.305 176.094 0.028 0.000 1.181 112 V CA -0.897 61.486 62.300 0.139 0.000 1.047 112 V CB 2.340 34.297 31.823 0.223 0.000 1.068 112 V HN 0.681 nan 8.190 nan 0.000 0.441 113 S N 0.904 116.611 115.700 0.010 0.000 2.430 113 S HA 0.249 4.719 4.470 -0.000 0.000 0.289 113 S C 0.916 175.474 174.600 -0.071 0.000 1.143 113 S CA 0.250 58.417 58.200 -0.056 0.000 1.067 113 S CB 0.806 63.984 63.200 -0.037 0.000 0.964 113 S HN 1.019 nan 8.310 nan 0.000 0.485 114 E N 3.299 123.368 120.200 -0.217 0.000 2.147 114 E HA -0.242 4.107 4.350 -0.000 0.000 0.199 114 E C 1.228 177.782 176.600 -0.077 0.000 1.005 114 E CA 1.421 57.663 56.400 -0.263 0.000 0.810 114 E CB 0.101 29.408 29.700 -0.656 0.000 0.736 114 E HN 0.670 nan 8.360 nan 0.000 0.460 115 E N 0.590 120.737 120.200 -0.088 0.000 2.070 115 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 115 E C 1.903 178.499 176.600 -0.007 0.000 1.004 115 E CA 1.597 57.971 56.400 -0.043 0.000 0.805 115 E CB -0.341 29.330 29.700 -0.048 0.000 0.744 115 E HN 0.546 nan 8.360 nan 0.000 0.451 116 E N 0.582 120.784 120.200 0.003 0.000 2.418 116 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 116 E C 0.603 177.222 176.600 0.031 0.000 1.026 116 E CA -0.031 56.378 56.400 0.015 0.000 0.862 116 E CB 0.040 29.749 29.700 0.015 0.000 0.799 116 E HN 0.180 nan 8.360 nan 0.000 0.518 117 L N 1.418 122.675 121.223 0.056 0.000 2.395 117 L HA 0.163 4.503 4.340 -0.000 0.000 0.269 117 L C 0.133 177.015 176.870 0.020 0.000 1.133 117 L CA -0.731 54.143 54.840 0.057 0.000 0.812 117 L CB 0.461 42.591 42.059 0.119 0.000 1.125 117 L HN 0.092 nan 8.230 nan 0.000 0.452 118 L N 4.428 125.646 121.223 -0.008 0.000 2.385 118 L HA 0.365 4.705 4.340 -0.000 0.000 0.285 118 L C -0.685 176.137 176.870 -0.080 0.000 1.125 118 L CA 0.601 55.427 54.840 -0.024 0.000 0.890 118 L CB -0.288 41.763 42.059 -0.014 0.000 1.251 118 L HN 0.366 nan 8.230 nan 0.000 0.445 119 L N 5.990 127.176 121.223 -0.062 0.000 2.401 119 L HA 0.656 4.995 4.340 -0.000 0.000 0.266 119 L C -1.855 175.029 176.870 0.023 0.000 0.991 119 L CA -1.673 53.095 54.840 -0.121 0.000 0.818 119 L CB 1.867 43.840 42.059 -0.144 0.000 1.321 119 L HN 0.470 nan 8.230 nan 0.000 0.413 120 P HA 0.205 nan 4.420 nan 0.000 0.279 120 P C -1.162 176.246 177.300 0.179 0.000 1.282 120 P CA -0.618 62.608 63.100 0.211 0.000 0.788 120 P CB 0.446 32.360 31.700 0.356 0.000 1.139 121 D N 0.540 120.997 120.400 0.096 0.000 2.525 121 D HA -0.053 4.587 4.640 -0.000 0.000 0.235 121 D C 1.425 177.689 176.300 -0.061 0.000 1.137 121 D CA 0.340 54.275 54.000 -0.108 0.000 0.868 121 D CB 0.398 40.947 40.800 -0.419 0.000 1.180 121 D HN 0.344 nan 8.370 nan 0.000 0.465 122 E N 1.227 121.428 120.200 0.003 0.000 2.171 122 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 122 E C 1.609 178.226 176.600 0.029 0.000 0.997 122 E CA 0.783 57.221 56.400 0.063 0.000 0.810 122 E CB 0.167 29.904 29.700 0.063 0.000 0.738 122 E HN 0.442 nan 8.360 nan 0.000 0.467 123 Q N -0.035 119.720 119.800 -0.075 0.000 2.152 123 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 123 Q C 1.821 177.827 176.000 0.011 0.000 0.985 123 Q CA 1.548 57.310 55.803 -0.068 0.000 0.863 123 Q CB -0.422 28.237 28.738 -0.132 0.000 0.904 123 Q HN 0.648 nan 8.270 nan 0.000 0.422 124 H N -0.171 118.955 119.070 0.093 0.000 2.456 124 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 124 H C 0.464 175.863 175.328 0.118 0.000 1.079 124 H CA 0.384 56.489 56.048 0.094 0.000 1.322 124 H CB 0.057 29.879 29.762 0.099 0.000 1.388 124 H HN 0.203 nan 8.280 nan 0.000 0.538 125 D N 0.179 120.732 120.400 0.255 0.000 2.689 125 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 125 D C -0.335 176.184 176.300 0.365 0.000 1.148 125 D CA 0.634 54.803 54.000 0.282 0.000 0.656 125 D CB -1.177 39.756 40.800 0.222 0.000 1.050 125 D HN 0.452 nan 8.370 nan 0.000 0.426 126 D N -0.873 119.699 120.400 0.287 0.000 2.379 126 D HA 0.091 4.731 4.640 -0.000 0.000 0.208 126 D C 0.036 176.238 176.300 -0.163 0.000 1.065 126 D CA 0.394 54.395 54.000 0.001 0.000 0.848 126 D CB 0.223 40.970 40.800 -0.089 0.000 0.949 126 D HN 0.425 nan 8.370 nan 0.000 0.509 127 Y N -0.205 120.317 120.300 0.370 0.000 2.524 127 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 127 Y C 0.068 176.103 175.900 0.225 0.000 1.005 127 Y CA -0.998 57.306 58.100 0.340 0.000 1.025 127 Y CB 1.907 40.437 38.460 0.117 0.000 1.275 127 Y HN -0.477 nan 8.280 nan 0.000 0.460 128 R N 1.045 121.664 120.500 0.198 0.000 2.651 128 R HA 0.389 4.729 4.340 -0.000 0.000 0.278 128 R C -2.114 174.111 176.300 -0.125 0.000 1.010 128 R CA -0.853 55.227 56.100 -0.033 0.000 0.896 128 R CB 2.025 32.113 30.300 -0.353 0.000 1.211 128 R HN 0.638 nan 8.270 nan 0.000 0.456 129 W N 4.192 125.501 121.300 0.015 0.000 2.314 129 W HA 0.488 5.148 4.660 -0.000 0.000 0.310 129 W C -0.538 175.957 176.519 -0.041 0.000 1.075 129 W CA -0.353 56.994 57.345 0.002 0.000 1.253 129 W CB 0.837 30.288 29.460 -0.015 0.000 1.238 129 W HN 0.151 nan 8.180 nan 0.000 0.440 130 L N 3.313 124.626 121.223 0.149 0.000 2.381 130 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 130 L C 0.760 177.701 176.870 0.118 0.000 0.997 130 L CA -1.229 53.646 54.840 0.059 0.000 0.818 130 L CB 1.882 43.904 42.059 -0.061 0.000 1.310 130 L HN 0.367 nan 8.230 nan 0.000 0.416 131 T N -2.255 112.343 114.554 0.073 0.000 2.802 131 T HA 0.025 4.375 4.350 -0.000 0.000 0.305 131 T C 1.304 176.033 174.700 0.049 0.000 1.053 131 T CA -0.053 62.116 62.100 0.115 0.000 1.058 131 T CB 1.063 69.964 68.868 0.054 0.000 0.988 131 T HN 0.782 nan 8.240 nan 0.000 0.539 132 S N 0.690 116.432 115.700 0.070 0.000 2.382 132 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 132 S C 1.413 175.923 174.600 -0.150 0.000 1.027 132 S CA 1.233 59.279 58.200 -0.257 0.000 0.991 132 S CB -0.656 62.469 63.200 -0.125 0.000 0.823 132 S HN 0.794 nan 8.310 nan 0.000 0.469 133 D N 2.303 122.680 120.400 -0.039 0.000 2.144 133 D HA -0.000 4.639 4.640 -0.000 0.000 0.199 133 D C 2.252 178.521 176.300 -0.053 0.000 0.984 133 D CA 1.362 55.345 54.000 -0.029 0.000 0.834 133 D CB -0.342 40.459 40.800 0.001 0.000 0.955 133 D HN 0.602 nan 8.370 nan 0.000 0.465 134 A N 1.500 124.283 122.820 -0.062 0.000 1.854 134 A HA -0.110 4.209 4.320 -0.000 0.000 0.214 134 A C 2.335 179.854 177.584 -0.110 0.000 1.192 134 A CA 1.171 53.163 52.037 -0.075 0.000 0.611 134 A CB -0.694 18.266 19.000 -0.067 0.000 0.832 134 A HN 0.273 nan 8.150 nan 0.000 0.442 135 L N -1.382 119.746 121.223 -0.157 0.000 2.093 135 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 135 L C 2.074 178.851 176.870 -0.155 0.000 1.085 135 L CA 1.527 56.253 54.840 -0.190 0.000 0.755 135 L CB -1.009 40.879 42.059 -0.284 0.000 0.904 135 L HN 0.246 nan 8.230 nan 0.000 0.435 136 L N 0.343 121.478 121.223 -0.147 0.000 2.131 136 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 136 L C 2.718 179.553 176.870 -0.058 0.000 1.092 136 L CA 1.110 55.901 54.840 -0.083 0.000 0.759 136 L CB -0.717 41.312 42.059 -0.051 0.000 0.903 136 L HN 0.514 nan 8.230 nan 0.000 0.435 137 A N -1.440 121.343 122.820 -0.061 0.000 2.208 137 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 137 A C 1.058 178.611 177.584 -0.051 0.000 1.161 137 A CA 0.145 52.153 52.037 -0.047 0.000 0.782 137 A CB -0.045 18.929 19.000 -0.043 0.000 0.816 137 A HN 0.271 nan 8.150 nan 0.000 0.477 138 S N 0.720 116.380 115.700 -0.066 0.000 2.410 138 S HA 0.210 4.680 4.470 -0.000 0.000 0.304 138 S C 0.304 174.881 174.600 -0.038 0.000 1.095 138 S CA -0.371 57.789 58.200 -0.065 0.000 1.089 138 S CB 1.308 64.445 63.200 -0.106 0.000 0.968 138 S HN 0.439 nan 8.310 nan 0.000 0.480 139 D N 3.399 123.788 120.400 -0.017 0.000 2.310 139 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 139 D C 1.525 177.870 176.300 0.075 0.000 0.965 139 D CA 1.013 55.021 54.000 0.014 0.000 0.879 139 D CB -0.079 40.726 40.800 0.009 0.000 0.921 139 D HN 0.639 nan 8.370 nan 0.000 0.510 140 N N -1.029 117.700 118.700 0.048 0.000 2.137 140 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 140 N C -0.266 175.383 175.510 0.232 0.000 1.017 140 N CA 0.507 53.615 53.050 0.096 0.000 0.859 140 N CB 0.312 38.804 38.487 0.008 0.000 1.002 140 N HN -0.002 nan 8.380 nan 0.000 0.428 141 V N 1.804 121.785 119.914 0.112 0.000 2.432 141 V HA 0.042 4.162 4.120 -0.000 0.000 0.275 141 V C 0.343 176.423 176.094 -0.025 0.000 1.043 141 V CA -0.537 61.802 62.300 0.065 0.000 0.925 141 V CB 1.073 32.877 31.823 -0.032 0.000 0.985 141 V HN 0.295 nan 8.190 nan 0.000 0.466 142 H N 3.648 122.526 119.070 -0.320 0.000 2.897 142 H HA 0.091 4.647 4.556 -0.000 0.000 0.347 142 H C 1.326 176.434 175.328 -0.367 0.000 1.068 142 H CA 0.500 56.197 56.048 -0.585 0.000 1.426 142 H CB 1.593 30.658 29.762 -1.162 0.000 1.410 142 H HN 0.799 nan 8.280 nan 0.000 0.597 143 A N 4.941 127.398 122.820 -0.605 0.000 1.927 143 A HA -0.300 4.019 4.320 -0.000 0.000 0.220 143 A C 2.090 179.577 177.584 -0.161 0.000 1.185 143 A CA 1.923 53.776 52.037 -0.307 0.000 0.639 143 A CB -0.295 18.504 19.000 -0.336 0.000 0.820 143 A HN 0.815 nan 8.150 nan 0.000 0.451 144 N N -0.210 118.497 118.700 0.011 0.000 2.364 144 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 144 N C 1.687 176.880 175.510 -0.528 0.000 1.022 144 N CA 1.419 54.285 53.050 -0.307 0.000 0.883 144 N CB -0.241 37.897 38.487 -0.581 0.000 0.965 144 N HN 0.483 nan 8.380 nan 0.000 0.438 145 S N 0.147 115.684 115.700 -0.270 0.000 2.441 145 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 145 S C 1.781 176.356 174.600 -0.041 0.000 1.043 145 S CA -0.055 58.050 58.200 -0.158 0.000 0.948 145 S CB 0.514 63.741 63.200 0.046 0.000 0.810 145 S HN 0.278 nan 8.310 nan 0.000 0.504 146 R N 1.603 122.065 120.500 -0.063 0.000 2.120 146 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 146 R C 2.455 178.768 176.300 0.022 0.000 1.123 146 R CA 1.098 57.217 56.100 0.032 0.000 0.975 146 R CB -0.460 29.816 30.300 -0.040 0.000 0.866 146 R HN 0.365 nan 8.270 nan 0.000 0.446 147 A N 0.896 123.602 122.820 -0.190 0.000 1.917 147 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 147 A C 1.631 179.065 177.584 -0.249 0.000 1.182 147 A CA 1.418 53.330 52.037 -0.209 0.000 0.633 147 A CB -0.753 18.068 19.000 -0.298 0.000 0.819 147 A HN 0.310 nan 8.150 nan 0.000 0.448 148 Y N -1.403 118.633 120.300 -0.440 0.000 2.384 148 Y HA -0.127 4.423 4.550 -0.000 0.000 0.289 148 Y C 1.448 177.003 175.900 -0.575 0.000 1.152 148 Y CA 0.866 58.582 58.100 -0.640 0.000 1.258 148 Y CB -0.718 37.160 38.460 -0.970 0.000 0.979 148 Y HN 0.390 nan 8.280 nan 0.000 0.549 149 F N -1.242 118.721 119.950 0.022 0.000 2.653 149 F HA 0.282 4.809 4.527 -0.000 0.000 0.304 149 F C 0.058 175.878 175.800 0.032 0.000 1.092 149 F CA -0.313 57.677 58.000 -0.017 0.000 1.279 149 F CB 0.033 38.951 39.000 -0.137 0.000 1.044 149 F HN -0.258 nan 8.300 nan 0.000 0.564 150 L N -0.058 121.272 121.223 0.178 0.000 2.287 150 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 150 L C 1.300 178.256 176.870 0.142 0.000 1.022 150 L CA -0.633 54.291 54.840 0.140 0.000 0.814 150 L CB 1.669 43.792 42.059 0.107 0.000 1.217 150 L HN 0.089 nan 8.230 nan 0.000 0.420 151 A N 2.100 124.987 122.820 0.112 0.000 1.902 151 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 151 A C 2.051 179.678 177.584 0.072 0.000 1.181 151 A CA 1.258 53.351 52.037 0.092 0.000 0.623 151 A CB -0.235 18.808 19.000 0.072 0.000 0.818 151 A HN 0.840 nan 8.150 nan 0.000 0.443 152 E N 0.189 120.429 120.200 0.065 0.000 2.110 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 152 E C 1.500 178.134 176.600 0.056 0.000 0.988 152 E CA 1.105 57.534 56.400 0.048 0.000 0.804 152 E CB -0.077 29.648 29.700 0.041 0.000 0.745 152 E HN 0.433 nan 8.360 nan 0.000 0.458 153 K N 0.107 120.569 120.400 0.103 0.000 2.296 153 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 153 K C 2.134 178.816 176.600 0.137 0.000 1.048 153 K CA 0.242 56.622 56.287 0.155 0.000 0.966 153 K CB -0.168 32.480 32.500 0.246 0.000 0.754 153 K HN 0.065 nan 8.250 nan 0.000 0.466 154 R N 1.131 121.710 120.500 0.131 0.000 2.115 154 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 154 R C 0.076 176.289 176.300 -0.145 0.000 1.111 154 R CA 0.767 56.872 56.100 0.008 0.000 0.976 154 R CB -0.050 30.282 30.300 0.053 0.000 0.870 154 R HN -0.027 nan 8.270 nan 0.000 0.445 155 T N -0.084 114.423 114.554 -0.079 0.000 2.902 155 T HA 0.231 4.581 4.350 -0.000 0.000 0.301 155 T C 0.840 175.462 174.700 -0.130 0.000 1.012 155 T CA 0.864 62.911 62.100 -0.088 0.000 1.151 155 T CB 1.151 69.994 68.868 -0.042 0.000 0.946 155 T HN 0.571 nan 8.240 nan 0.000 0.542 156 G N 2.307 111.025 108.800 -0.136 0.000 2.199 156 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 156 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 156 G C 0.265 175.039 174.900 -0.210 0.000 0.982 156 G CA -0.081 44.936 45.100 -0.138 0.000 0.632 156 G HN 0.769 nan 8.290 nan 0.000 0.529 157 V N 2.885 122.598 119.914 -0.335 0.000 2.470 157 V HA 0.349 4.469 4.120 -0.000 0.000 0.276 157 V C -1.416 174.466 176.094 -0.354 0.000 1.040 157 V CA -1.028 60.970 62.300 -0.503 0.000 1.008 157 V CB 1.091 32.325 31.823 -0.982 0.000 0.990 157 V HN 0.151 nan 8.190 nan 0.000 0.477 158 P HA 0.241 nan 4.420 nan 0.000 0.263 158 P C 0.930 178.156 177.300 -0.123 0.000 1.195 158 P CA 1.175 64.194 63.100 -0.136 0.000 0.762 158 P CB 0.563 32.221 31.700 -0.070 0.000 0.799 159 G N 1.843 110.615 108.800 -0.047 0.000 2.194 159 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 159 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 159 G C -0.114 174.708 174.900 -0.131 0.000 0.987 159 G CA -0.333 44.790 45.100 0.038 0.000 0.635 159 G HN 0.463 nan 8.290 nan 0.000 0.520 160 L N 0.000 121.088 121.223 -0.225 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.690 54.840 -0.250 0.000 0.813 160 L CB 0.000 41.821 42.059 -0.396 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502