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 2q9q_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFCEKAMELI RELHRAPEGQ LPAFNEDGLR QVLEEMKALY EQNQSDVNEA DATA SEQUENCE KSGGRSDLIP TIKFRHCSLL RNRRCTVAYL YDRLLRIRAL RWEYGSILPN DATA SEQUENCE ALRFHMAAEE MEWFNNYKRS LATYMRSLGG DEGLDITQDM KPPKS 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 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.204 0.000 1.302 2 F N 2.022 122.019 119.950 0.079 0.000 2.506 2 F HA 0.333 4.859 4.527 -0.000 0.000 0.351 2 F C 0.839 176.632 175.800 -0.012 0.000 1.136 2 F CA 0.093 58.112 58.000 0.031 0.000 1.298 2 F CB 0.755 39.768 39.000 0.021 0.000 1.145 2 F HN 0.841 nan 8.300 nan 0.000 0.593 3 C N 1.393 120.796 119.300 0.172 0.000 4.400 3 C HA -0.199 4.260 4.460 -0.000 0.000 0.275 3 C C 1.891 176.899 174.990 0.031 0.000 1.391 3 C CA 0.205 59.249 59.018 0.044 0.000 1.816 3 C CB -2.274 25.472 27.740 0.009 0.000 1.404 3 C HN 0.857 nan 8.230 nan 0.000 0.754 4 E N 0.795 121.026 120.200 0.053 0.000 2.112 4 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 4 E C 2.042 178.638 176.600 -0.007 0.000 0.979 4 E CA 1.469 57.882 56.400 0.021 0.000 0.814 4 E CB -0.133 29.584 29.700 0.028 0.000 0.762 4 E HN 0.723 nan 8.360 nan 0.000 0.460 5 K N 1.526 121.922 120.400 -0.007 0.000 2.057 5 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 5 K C 1.867 178.419 176.600 -0.080 0.000 1.049 5 K CA 1.455 57.717 56.287 -0.042 0.000 0.931 5 K CB -0.511 31.969 32.500 -0.035 0.000 0.714 5 K HN 0.031 nan 8.250 nan 0.000 0.440 6 A N 0.499 123.275 122.820 -0.072 0.000 1.933 6 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 6 A C 2.105 179.635 177.584 -0.090 0.000 1.175 6 A CA 1.715 53.693 52.037 -0.098 0.000 0.628 6 A CB -0.470 18.485 19.000 -0.075 0.000 0.814 6 A HN 0.316 nan 8.150 nan 0.000 0.444 7 M N -0.391 119.174 119.600 -0.059 0.000 2.296 7 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 7 M C 1.760 178.028 176.300 -0.054 0.000 1.064 7 M CA 1.247 56.519 55.300 -0.047 0.000 1.109 7 M CB -1.208 31.374 32.600 -0.030 0.000 1.396 7 M HN 0.547 nan 8.290 nan 0.000 0.430 8 E N -0.015 120.143 120.200 -0.071 0.000 2.150 8 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 8 E C 2.094 178.630 176.600 -0.107 0.000 0.985 8 E CA 0.777 57.132 56.400 -0.075 0.000 0.814 8 E CB -0.027 29.624 29.700 -0.081 0.000 0.752 8 E HN 0.450 nan 8.360 nan 0.000 0.466 9 L N 0.668 121.781 121.223 -0.183 0.000 2.093 9 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 9 L C 2.249 179.090 176.870 -0.049 0.000 1.085 9 L CA 0.503 55.159 54.840 -0.305 0.000 0.755 9 L CB -0.263 41.421 42.059 -0.625 0.000 0.904 9 L HN 0.216 nan 8.230 nan 0.000 0.435 10 I N -0.165 120.398 120.570 -0.012 0.000 2.286 10 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 10 I C 2.635 178.797 176.117 0.075 0.000 1.104 10 I CA 1.397 62.731 61.300 0.057 0.000 1.397 10 I CB -1.047 36.960 38.000 0.011 0.000 1.072 10 I HN 0.273 nan 8.210 nan 0.000 0.417 11 R N 0.596 121.119 120.500 0.038 0.000 2.096 11 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 11 R C 2.188 178.542 176.300 0.091 0.000 1.127 11 R CA 1.306 57.448 56.100 0.070 0.000 0.968 11 R CB -0.297 30.020 30.300 0.029 0.000 0.861 11 R HN 0.450 nan 8.270 nan 0.000 0.440 12 E N 1.133 121.364 120.200 0.053 0.000 2.038 12 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 12 E C 1.935 178.577 176.600 0.070 0.000 1.000 12 E CA 1.144 57.571 56.400 0.045 0.000 0.803 12 E CB -0.005 29.706 29.700 0.018 0.000 0.750 12 E HN 0.283 nan 8.360 nan 0.000 0.448 13 L N -0.238 121.052 121.223 0.112 0.000 2.093 13 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 13 L C 2.623 179.536 176.870 0.072 0.000 1.085 13 L CA 1.260 56.150 54.840 0.083 0.000 0.755 13 L CB -0.427 41.685 42.059 0.088 0.000 0.904 13 L HN 0.310 nan 8.230 nan 0.000 0.435 14 H N 0.509 119.589 119.070 0.018 0.000 2.421 14 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 14 H C 2.081 177.413 175.328 0.006 0.000 1.087 14 H CA 1.497 57.550 56.048 0.009 0.000 1.330 14 H CB 0.180 29.948 29.762 0.010 0.000 1.388 14 H HN 0.082 nan 8.280 nan 0.000 0.526 15 R N -0.262 120.224 120.500 -0.023 0.000 2.310 15 R HA 0.301 4.640 4.340 -0.000 0.000 0.202 15 R C 0.069 176.333 176.300 -0.060 0.000 0.933 15 R CA 0.364 56.426 56.100 -0.062 0.000 1.054 15 R CB 0.611 30.916 30.300 0.009 0.000 0.985 15 R HN 0.156 nan 8.270 nan 0.000 0.489 16 A N 3.189 125.978 122.820 -0.051 0.000 2.391 16 A HA 0.310 4.630 4.320 -0.000 0.000 0.316 16 A C -2.115 175.436 177.584 -0.054 0.000 1.381 16 A CA -1.515 50.502 52.037 -0.032 0.000 0.998 16 A CB 0.052 19.045 19.000 -0.012 0.000 1.147 16 A HN -0.019 nan 8.150 nan 0.000 0.545 17 P HA 0.208 nan 4.420 nan 0.000 0.276 17 P C -0.042 177.243 177.300 -0.024 0.000 1.261 17 P CA -0.037 63.033 63.100 -0.050 0.000 0.800 17 P CB 0.571 32.246 31.700 -0.041 0.000 1.066 18 E N -1.055 119.132 120.200 -0.022 0.000 3.449 18 E HA -0.295 4.055 4.350 -0.000 0.000 0.289 18 E C 0.853 177.455 176.600 0.003 0.000 0.870 18 E CA 1.055 57.452 56.400 -0.006 0.000 0.946 18 E CB -1.958 27.746 29.700 0.008 0.000 1.476 18 E HN 0.945 nan 8.360 nan 0.000 0.466 19 G N 0.488 109.284 108.800 -0.007 0.000 2.131 19 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.201 19 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.201 19 G C -0.001 174.906 174.900 0.013 0.000 1.000 19 G CA 0.283 45.381 45.100 -0.004 0.000 0.680 19 G HN 0.257 nan 8.290 nan 0.000 0.514 20 Q N -1.126 118.684 119.800 0.017 0.000 2.474 20 Q HA 0.496 4.836 4.340 -0.000 0.000 0.256 20 Q C 0.011 176.028 176.000 0.027 0.000 1.048 20 Q CA 0.024 55.848 55.803 0.035 0.000 0.922 20 Q CB 0.929 29.690 28.738 0.038 0.000 1.288 20 Q HN 0.362 nan 8.270 nan 0.000 0.484 21 L N 4.110 125.366 121.223 0.055 0.000 2.337 21 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 21 L C -2.350 174.590 176.870 0.117 0.000 1.018 21 L CA -1.879 52.996 54.840 0.059 0.000 0.876 21 L CB 1.168 43.255 42.059 0.047 0.000 1.236 21 L HN 0.455 nan 8.230 nan 0.000 0.436 22 P HA 0.222 nan 4.420 nan 0.000 0.274 22 P C -0.617 176.472 177.300 -0.352 0.000 1.256 22 P CA -0.557 62.448 63.100 -0.158 0.000 0.795 22 P CB 0.762 32.411 31.700 -0.084 0.000 1.038 23 A N 1.374 123.745 122.820 -0.748 0.000 2.561 23 A HA 0.037 4.357 4.320 -0.000 0.000 0.234 23 A C 0.120 177.675 177.584 -0.047 0.000 1.055 23 A CA -0.156 51.614 52.037 -0.445 0.000 0.756 23 A CB -0.895 17.909 19.000 -0.327 0.000 0.986 23 A HN 0.517 nan 8.150 nan 0.000 0.505 24 F N 2.479 122.413 119.950 -0.028 0.000 2.578 24 F HA 0.053 4.580 4.527 -0.000 0.000 0.376 24 F C 0.970 176.812 175.800 0.070 0.000 1.085 24 F CA 0.225 58.264 58.000 0.066 0.000 1.260 24 F CB 0.429 39.466 39.000 0.063 0.000 1.095 24 F HN 0.624 nan 8.300 nan 0.000 0.573 25 N N 5.718 124.169 118.700 -0.415 0.000 3.245 25 N HA 0.011 4.750 4.740 -0.000 0.000 0.296 25 N C 0.914 176.245 175.510 -0.299 0.000 1.254 25 N CA 0.173 53.036 53.050 -0.311 0.000 1.190 25 N CB -0.126 38.139 38.487 -0.371 0.000 1.460 25 N HN 0.765 nan 8.380 nan 0.000 0.538 26 E N 0.210 120.411 120.200 0.001 0.000 2.049 26 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 26 E C 0.617 177.228 176.600 0.019 0.000 1.007 26 E CA 1.257 57.744 56.400 0.144 0.000 0.809 26 E CB 0.148 29.983 29.700 0.226 0.000 0.749 26 E HN 0.471 nan 8.360 nan 0.000 0.450 27 D N 0.049 120.444 120.400 -0.009 0.000 2.116 27 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 27 D C 2.056 178.315 176.300 -0.069 0.000 0.998 27 D CA 1.520 55.503 54.000 -0.028 0.000 0.836 27 D CB -0.688 40.096 40.800 -0.028 0.000 0.951 27 D HN 0.304 nan 8.370 nan 0.000 0.449 28 G N 0.657 109.379 108.800 -0.129 0.000 2.422 28 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 28 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 28 G C 1.628 176.413 174.900 -0.192 0.000 1.146 28 G CA 0.555 45.547 45.100 -0.181 0.000 0.769 28 G HN 0.236 nan 8.290 nan 0.000 0.547 29 L N 0.397 121.502 121.223 -0.198 0.000 2.072 29 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 29 L C 2.732 179.569 176.870 -0.055 0.000 1.079 29 L CA 1.914 56.672 54.840 -0.137 0.000 0.752 29 L CB -0.557 41.459 42.059 -0.071 0.000 0.906 29 L HN 0.237 nan 8.230 nan 0.000 0.436 30 R N -0.888 119.596 120.500 -0.026 0.000 2.070 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 30 R C 2.288 178.576 176.300 -0.021 0.000 1.137 30 R CA 1.960 58.056 56.100 -0.006 0.000 0.945 30 R CB -0.310 29.995 30.300 0.008 0.000 0.845 30 R HN 0.508 nan 8.270 nan 0.000 0.430 31 Q N -0.346 119.434 119.800 -0.034 0.000 2.181 31 Q HA -0.154 4.186 4.340 -0.000 0.000 0.205 31 Q C 2.106 178.083 176.000 -0.037 0.000 0.980 31 Q CA 1.738 57.523 55.803 -0.030 0.000 0.862 31 Q CB 0.081 28.798 28.738 -0.035 0.000 0.905 31 Q HN 0.261 nan 8.270 nan 0.000 0.429 32 V N 0.744 120.623 119.914 -0.059 0.000 2.379 32 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 32 V C 2.117 178.177 176.094 -0.056 0.000 1.044 32 V CA 1.271 63.531 62.300 -0.066 0.000 1.036 32 V CB -0.380 31.387 31.823 -0.093 0.000 0.664 32 V HN 0.349 nan 8.190 nan 0.000 0.453 33 L N -0.277 120.920 121.223 -0.043 0.000 2.131 33 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 33 L C 2.518 179.371 176.870 -0.028 0.000 1.092 33 L CA 1.552 56.373 54.840 -0.033 0.000 0.759 33 L CB -0.564 41.486 42.059 -0.015 0.000 0.903 33 L HN 0.434 nan 8.230 nan 0.000 0.435 34 E N -0.103 120.085 120.200 -0.020 0.000 2.046 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 34 E C 2.050 178.641 176.600 -0.016 0.000 0.982 34 E CA 0.870 57.265 56.400 -0.009 0.000 0.800 34 E CB -0.010 29.690 29.700 -0.000 0.000 0.756 34 E HN 0.420 nan 8.360 nan 0.000 0.449 35 E N 0.740 120.921 120.200 -0.031 0.000 2.097 35 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 35 E C 2.098 178.636 176.600 -0.104 0.000 1.000 35 E CA 1.188 57.551 56.400 -0.061 0.000 0.804 35 E CB 0.014 29.672 29.700 -0.069 0.000 0.740 35 E HN 0.221 nan 8.360 nan 0.000 0.454 36 M N 0.421 119.968 119.600 -0.087 0.000 2.086 36 M HA -0.193 4.286 4.480 -0.000 0.000 0.261 36 M C 2.545 178.836 176.300 -0.014 0.000 1.067 36 M CA 1.590 56.841 55.300 -0.081 0.000 1.116 36 M CB -0.325 32.228 32.600 -0.078 0.000 1.348 36 M HN -0.000 nan 8.290 nan 0.000 0.407 37 K N 0.710 121.112 120.400 0.003 0.000 2.009 37 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 37 K C 1.966 178.619 176.600 0.088 0.000 1.049 37 K CA 1.763 58.087 56.287 0.062 0.000 0.929 37 K CB -0.164 32.359 32.500 0.038 0.000 0.714 37 K HN 0.280 nan 8.250 nan 0.000 0.440 38 A N 1.571 124.409 122.820 0.030 0.000 1.858 38 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 38 A C 2.234 179.817 177.584 -0.002 0.000 1.190 38 A CA 1.492 53.541 52.037 0.021 0.000 0.617 38 A CB -0.747 18.263 19.000 0.017 0.000 0.827 38 A HN 0.363 nan 8.150 nan 0.000 0.443 39 L N -2.048 119.133 121.223 -0.071 0.000 2.042 39 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 39 L C 2.639 179.505 176.870 -0.006 0.000 1.076 39 L CA 2.052 56.818 54.840 -0.123 0.000 0.749 39 L CB -0.597 41.298 42.059 -0.275 0.000 0.893 39 L HN 0.648 nan 8.230 nan 0.000 0.432 40 Y N 0.752 121.012 120.300 -0.067 0.000 2.242 40 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 40 Y C 2.413 178.307 175.900 -0.011 0.000 1.137 40 Y CA 1.625 59.708 58.100 -0.028 0.000 1.181 40 Y CB -0.093 38.352 38.460 -0.025 0.000 0.989 40 Y HN 0.194 nan 8.280 nan 0.000 0.527 41 E N -0.218 119.933 120.200 -0.081 0.000 2.047 41 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 41 E C 2.175 178.692 176.600 -0.137 0.000 0.987 41 E CA 1.397 57.708 56.400 -0.149 0.000 0.799 41 E CB -0.142 29.552 29.700 -0.010 0.000 0.752 41 E HN 0.634 nan 8.360 nan 0.000 0.449 42 Q N 0.527 120.291 119.800 -0.061 0.000 2.061 42 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 42 Q C 2.063 178.033 176.000 -0.051 0.000 0.984 42 Q CA 1.323 57.111 55.803 -0.025 0.000 0.846 42 Q CB -0.209 28.549 28.738 0.034 0.000 0.902 42 Q HN 0.122 nan 8.270 nan 0.000 0.421 43 N N 0.494 119.150 118.700 -0.073 0.000 2.120 43 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 43 N C 1.628 177.053 175.510 -0.142 0.000 1.024 43 N CA 1.139 54.146 53.050 -0.072 0.000 0.852 43 N CB -0.068 38.394 38.487 -0.042 0.000 1.003 43 N HN 0.082 nan 8.380 nan 0.000 0.424 44 Q N -0.330 119.300 119.800 -0.283 0.000 2.291 44 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 44 Q C 1.918 177.822 176.000 -0.161 0.000 0.976 44 Q CA 1.025 56.648 55.803 -0.300 0.000 0.875 44 Q CB -0.404 28.019 28.738 -0.524 0.000 0.927 44 Q HN 0.310 nan 8.270 nan 0.000 0.450 45 S N -0.639 114.989 115.700 -0.120 0.000 2.356 45 S HA -0.076 4.394 4.470 -0.000 0.000 0.219 45 S C 1.199 175.772 174.600 -0.045 0.000 1.036 45 S CA 1.005 59.164 58.200 -0.068 0.000 0.965 45 S CB -0.242 62.930 63.200 -0.048 0.000 0.864 45 S HN 0.411 nan 8.310 nan 0.000 0.471 46 D N 1.206 121.585 120.400 -0.035 0.000 2.149 46 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 46 D C 1.995 178.282 176.300 -0.022 0.000 0.990 46 D CA 1.096 55.086 54.000 -0.017 0.000 0.839 46 D CB -0.855 39.946 40.800 0.002 0.000 0.948 46 D HN 0.312 nan 8.370 nan 0.000 0.460 47 V N 1.171 121.063 119.914 -0.037 0.000 2.392 47 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 47 V C 1.790 177.865 176.094 -0.032 0.000 1.059 47 V CA 1.716 63.994 62.300 -0.037 0.000 1.051 47 V CB -0.267 31.524 31.823 -0.054 0.000 0.658 47 V HN 0.125 nan 8.190 nan 0.000 0.455 48 N N 0.439 119.118 118.700 -0.036 0.000 2.025 48 N HA -0.201 4.538 4.740 -0.000 0.000 0.194 48 N C 1.737 177.235 175.510 -0.019 0.000 1.044 48 N CA 2.207 55.241 53.050 -0.027 0.000 0.851 48 N CB -0.475 37.994 38.487 -0.029 0.000 1.036 48 N HN 0.673 nan 8.380 nan 0.000 0.422 49 E N 1.018 121.208 120.200 -0.017 0.000 2.070 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 49 E C 2.008 178.602 176.600 -0.010 0.000 1.004 49 E CA 1.291 57.684 56.400 -0.011 0.000 0.805 49 E CB -0.176 29.519 29.700 -0.009 0.000 0.744 49 E HN 0.373 nan 8.360 nan 0.000 0.451 50 A N 1.607 124.421 122.820 -0.010 0.000 1.940 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 50 A C 1.997 179.575 177.584 -0.009 0.000 1.176 50 A CA 1.351 53.383 52.037 -0.008 0.000 0.631 50 A CB -0.212 18.783 19.000 -0.009 0.000 0.814 50 A HN -0.019 nan 8.150 nan 0.000 0.446 51 K N -0.252 120.141 120.400 -0.012 0.000 2.025 51 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 51 K C -0.169 176.426 176.600 -0.009 0.000 1.049 51 K CA 0.991 57.271 56.287 -0.011 0.000 0.933 51 K CB -0.169 32.323 32.500 -0.013 0.000 0.714 51 K HN 0.365 nan 8.250 nan 0.000 0.438 52 S N -1.858 113.837 115.700 -0.009 0.000 2.550 52 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 52 S C 0.019 174.615 174.600 -0.007 0.000 1.110 52 S CA -0.195 58.001 58.200 -0.007 0.000 1.013 52 S CB 1.631 64.827 63.200 -0.006 0.000 1.152 52 S HN 0.423 nan 8.310 nan 0.000 0.450 53 G N 1.374 110.170 108.800 -0.006 0.000 2.318 53 G HA2 0.180 4.140 3.960 -0.000 0.000 0.172 53 G HA3 0.180 4.140 3.960 -0.000 0.000 0.172 53 G C 0.272 175.169 174.900 -0.005 0.000 1.002 53 G CA 0.280 45.377 45.100 -0.006 0.000 0.697 53 G HN 1.216 nan 8.290 nan 0.000 0.483 54 G N -0.664 108.132 108.800 -0.005 0.000 3.137 54 G HA2 0.734 4.694 3.960 -0.000 0.000 0.196 54 G HA3 0.734 4.694 3.960 -0.000 0.000 0.196 54 G C -0.795 174.103 174.900 -0.004 0.000 1.135 54 G CA -0.482 44.615 45.100 -0.004 0.000 0.803 54 G HN 0.419 nan 8.290 nan 0.000 0.619 55 R N -0.683 119.815 120.500 -0.003 0.000 2.836 55 R HA 0.426 4.766 4.340 -0.000 0.000 0.269 55 R C 0.317 176.617 176.300 -0.001 0.000 1.010 55 R CA -0.194 55.905 56.100 -0.002 0.000 0.930 55 R CB 1.835 32.134 30.300 -0.002 0.000 1.218 55 R HN 0.574 nan 8.270 nan 0.000 0.473 56 S N -0.434 115.265 115.700 -0.001 0.000 2.851 56 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 56 S C 0.521 175.123 174.600 0.003 0.000 0.958 56 S CA 0.386 58.587 58.200 0.001 0.000 0.990 56 S CB -0.455 62.745 63.200 0.000 0.000 0.790 56 S HN 0.646 nan 8.310 nan 0.000 0.509 57 D N 0.132 120.533 120.400 0.003 0.000 2.349 57 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 57 D C 1.117 177.421 176.300 0.007 0.000 1.063 57 D CA -0.196 53.805 54.000 0.003 0.000 0.847 57 D CB -0.178 40.621 40.800 -0.001 0.000 0.933 57 D HN 0.379 nan 8.370 nan 0.000 0.513 58 L N 0.282 121.511 121.223 0.009 0.000 2.513 58 L HA 0.290 4.630 4.340 -0.000 0.000 0.222 58 L C 2.214 179.100 176.870 0.027 0.000 1.096 58 L CA 0.261 55.111 54.840 0.017 0.000 0.857 58 L CB -0.270 41.796 42.059 0.012 0.000 1.026 58 L HN -0.023 nan 8.230 nan 0.000 0.469 59 I N 0.660 121.243 120.570 0.021 0.000 2.145 59 I HA -0.288 3.882 4.170 -0.000 0.000 0.244 59 I C -0.341 175.805 176.117 0.049 0.000 1.075 59 I CA 1.628 62.944 61.300 0.026 0.000 1.332 59 I CB -1.415 36.596 38.000 0.017 0.000 1.033 59 I HN 0.227 nan 8.210 nan 0.000 0.410 60 P HA -0.128 nan 4.420 nan 0.000 0.216 60 P C 1.621 178.989 177.300 0.112 0.000 1.150 60 P CA 1.578 64.718 63.100 0.067 0.000 0.837 60 P CB -0.089 31.633 31.700 0.037 0.000 0.786 61 T N -0.865 113.746 114.554 0.095 0.000 2.857 61 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 61 T C 1.733 176.560 174.700 0.212 0.000 1.048 61 T CA 0.917 63.105 62.100 0.146 0.000 1.139 61 T CB -0.786 68.133 68.868 0.085 0.000 0.874 61 T HN 0.073 nan 8.240 nan 0.000 0.455 62 I N 0.776 121.424 120.570 0.130 0.000 2.252 62 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 62 I C 2.533 178.728 176.117 0.130 0.000 1.102 62 I CA 1.258 62.619 61.300 0.103 0.000 1.385 62 I CB -0.273 37.752 38.000 0.041 0.000 1.064 62 I HN 0.157 nan 8.210 nan 0.000 0.414 63 K N 0.313 120.796 120.400 0.137 0.000 2.057 63 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 63 K C 2.166 178.879 176.600 0.188 0.000 1.050 63 K CA 1.512 57.890 56.287 0.153 0.000 0.935 63 K CB -0.359 32.216 32.500 0.125 0.000 0.715 63 K HN 0.161 nan 8.250 nan 0.000 0.439 64 F N 2.496 122.499 119.950 0.088 0.000 2.091 64 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 64 F C 2.120 177.985 175.800 0.108 0.000 1.103 64 F CA 1.568 59.626 58.000 0.097 0.000 1.228 64 F CB -0.037 39.024 39.000 0.103 0.000 0.984 64 F HN -0.121 nan 8.300 nan 0.000 0.477 65 R N -1.317 119.232 120.500 0.081 0.000 2.075 65 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 65 R C 2.200 178.446 176.300 -0.089 0.000 1.126 65 R CA 1.489 57.551 56.100 -0.063 0.000 0.963 65 R CB -0.904 29.444 30.300 0.079 0.000 0.858 65 R HN 0.385 nan 8.270 nan 0.000 0.435 66 H N 0.399 119.422 119.070 -0.078 0.000 2.290 66 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 66 H C 1.990 177.256 175.328 -0.105 0.000 1.087 66 H CA 1.797 57.808 56.048 -0.061 0.000 1.291 66 H CB -0.420 29.332 29.762 -0.015 0.000 1.369 66 H HN 0.145 nan 8.280 nan 0.000 0.492 67 C N -0.358 118.858 119.300 -0.140 0.000 2.413 67 C HA -0.145 4.314 4.460 -0.000 0.000 0.276 67 C C 3.081 177.910 174.990 -0.269 0.000 1.248 67 C CA 1.499 60.393 59.018 -0.207 0.000 1.742 67 C CB -1.051 26.613 27.740 -0.126 0.000 2.017 67 C HN 0.619 nan 8.230 nan 0.000 0.481 68 S N 0.625 116.112 115.700 -0.355 0.000 2.419 68 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 68 S C 1.660 176.089 174.600 -0.285 0.000 1.016 68 S CA 1.082 59.067 58.200 -0.359 0.000 0.974 68 S CB -0.279 62.601 63.200 -0.533 0.000 0.786 68 S HN 0.564 nan 8.310 nan 0.000 0.492 69 L N 0.749 121.810 121.223 -0.270 0.000 2.023 69 L HA -0.014 4.325 4.340 -0.000 0.000 0.205 69 L C 2.161 178.905 176.870 -0.211 0.000 1.073 69 L CA 0.984 55.696 54.840 -0.214 0.000 0.745 69 L CB -0.473 41.493 42.059 -0.155 0.000 0.900 69 L HN 0.278 nan 8.230 nan 0.000 0.435 70 L N -0.510 120.546 121.223 -0.279 0.000 2.079 70 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 70 L C 2.781 179.557 176.870 -0.156 0.000 1.081 70 L CA 0.913 55.615 54.840 -0.229 0.000 0.752 70 L CB -0.465 41.428 42.059 -0.276 0.000 0.896 70 L HN 0.252 nan 8.230 nan 0.000 0.433 71 R N 0.701 121.107 120.500 -0.157 0.000 2.066 71 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 71 R C 2.054 178.295 176.300 -0.098 0.000 1.131 71 R CA 1.515 57.547 56.100 -0.114 0.000 0.955 71 R CB -0.493 29.739 30.300 -0.113 0.000 0.851 71 R HN 0.293 nan 8.270 nan 0.000 0.432 72 N N 0.576 119.207 118.700 -0.115 0.000 2.104 72 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 72 N C 1.708 177.170 175.510 -0.080 0.000 1.024 72 N CA 1.254 54.245 53.050 -0.098 0.000 0.853 72 N CB -0.342 38.077 38.487 -0.115 0.000 1.008 72 N HN 0.250 nan 8.380 nan 0.000 0.424 73 R N 1.615 122.062 120.500 -0.088 0.000 2.096 73 R HA -0.065 4.274 4.340 -0.000 0.000 0.235 73 R C 2.172 178.442 176.300 -0.049 0.000 1.127 73 R CA 1.009 57.068 56.100 -0.068 0.000 0.968 73 R CB -0.126 30.125 30.300 -0.081 0.000 0.861 73 R HN 0.216 nan 8.270 nan 0.000 0.440 74 R N -0.144 120.322 120.500 -0.056 0.000 2.066 74 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 74 R C 2.325 178.616 176.300 -0.015 0.000 1.131 74 R CA 1.867 57.944 56.100 -0.039 0.000 0.955 74 R CB -0.416 29.857 30.300 -0.046 0.000 0.851 74 R HN 0.295 nan 8.270 nan 0.000 0.432 75 C N 0.110 119.397 119.300 -0.022 0.000 2.432 75 C HA -0.100 4.359 4.460 -0.000 0.000 0.277 75 C C 3.080 178.089 174.990 0.032 0.000 1.249 75 C CA 1.517 60.533 59.018 -0.004 0.000 1.725 75 C CB -0.988 26.731 27.740 -0.036 0.000 2.028 75 C HN 0.756 nan 8.230 nan 0.000 0.477 76 T N -0.235 114.326 114.554 0.011 0.000 2.737 76 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 76 T C 1.656 176.431 174.700 0.124 0.000 1.038 76 T CA 2.200 64.333 62.100 0.054 0.000 1.144 76 T CB -0.635 68.239 68.868 0.009 0.000 0.866 76 T HN 0.269 nan 8.240 nan 0.000 0.434 77 V N 2.573 122.526 119.914 0.065 0.000 2.332 77 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 77 V C 3.333 179.482 176.094 0.090 0.000 1.055 77 V CA 1.841 64.177 62.300 0.060 0.000 1.038 77 V CB -1.624 30.203 31.823 0.006 0.000 0.651 77 V HN 0.738 nan 8.190 nan 0.000 0.450 78 A N -0.763 122.108 122.820 0.085 0.000 1.902 78 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 78 A C 2.176 179.834 177.584 0.122 0.000 1.181 78 A CA 2.140 54.241 52.037 0.107 0.000 0.623 78 A CB -0.798 18.247 19.000 0.075 0.000 0.818 78 A HN 0.667 nan 8.150 nan 0.000 0.443 79 Y N 0.658 120.960 120.300 0.003 0.000 2.145 79 Y HA -0.179 4.370 4.550 -0.000 0.000 0.286 79 Y C 1.899 177.788 175.900 -0.018 0.000 1.145 79 Y CA 2.017 60.101 58.100 -0.027 0.000 1.148 79 Y CB -0.348 38.071 38.460 -0.068 0.000 0.981 79 Y HN 0.210 nan 8.280 nan 0.000 0.507 80 L N -1.281 119.918 121.223 -0.040 0.000 2.093 80 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 80 L C 2.324 179.127 176.870 -0.113 0.000 1.085 80 L CA 1.655 56.435 54.840 -0.101 0.000 0.755 80 L CB -0.874 41.238 42.059 0.089 0.000 0.904 80 L HN 0.303 nan 8.230 nan 0.000 0.435 81 Y N 0.905 121.111 120.300 -0.157 0.000 2.200 81 Y HA -0.315 4.235 4.550 -0.000 0.000 0.290 81 Y C 2.385 178.164 175.900 -0.202 0.000 1.137 81 Y CA 1.796 59.791 58.100 -0.175 0.000 1.163 81 Y CB 0.067 38.466 38.460 -0.100 0.000 0.988 81 Y HN 0.215 nan 8.280 nan 0.000 0.518 82 D N -0.283 119.990 120.400 -0.212 0.000 2.117 82 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 82 D C 2.124 178.227 176.300 -0.328 0.000 0.987 82 D CA 1.498 55.334 54.000 -0.273 0.000 0.829 82 D CB -0.046 40.669 40.800 -0.142 0.000 0.961 82 D HN 0.246 nan 8.370 nan 0.000 0.460 83 R N -0.361 119.925 120.500 -0.357 0.000 2.096 83 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 83 R C 2.485 178.582 176.300 -0.338 0.000 1.127 83 R CA 0.854 56.761 56.100 -0.322 0.000 0.968 83 R CB -0.308 29.786 30.300 -0.343 0.000 0.861 83 R HN 0.316 nan 8.270 nan 0.000 0.440 84 L N 0.566 121.495 121.223 -0.489 0.000 2.083 84 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 84 L C 2.352 178.844 176.870 -0.629 0.000 1.083 84 L CA 1.190 55.571 54.840 -0.765 0.000 0.752 84 L CB -0.450 40.948 42.059 -1.102 0.000 0.899 84 L HN 0.239 nan 8.230 nan 0.000 0.433 85 L N -0.637 120.256 121.223 -0.550 0.000 2.046 85 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 85 L C 2.796 179.550 176.870 -0.193 0.000 1.077 85 L CA 1.256 55.869 54.840 -0.378 0.000 0.747 85 L CB -0.470 41.342 42.059 -0.413 0.000 0.896 85 L HN 0.221 nan 8.230 nan 0.000 0.432 86 R N -0.058 120.335 120.500 -0.177 0.000 2.092 86 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 86 R C 2.258 178.548 176.300 -0.016 0.000 1.119 86 R CA 1.098 57.151 56.100 -0.077 0.000 0.970 86 R CB -0.216 30.034 30.300 -0.083 0.000 0.864 86 R HN 0.324 nan 8.270 nan 0.000 0.440 87 I N 0.524 121.065 120.570 -0.049 0.000 2.353 87 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 87 I C 2.762 179.022 176.117 0.238 0.000 1.119 87 I CA 0.737 62.075 61.300 0.064 0.000 1.417 87 I CB -0.215 37.810 38.000 0.041 0.000 1.078 87 I HN 0.104 nan 8.210 nan 0.000 0.421 88 R N 1.882 122.467 120.500 0.142 0.000 2.105 88 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 88 R C 2.154 178.615 176.300 0.268 0.000 1.135 88 R CA 1.864 58.039 56.100 0.124 0.000 0.967 88 R CB -0.419 29.883 30.300 0.004 0.000 0.861 88 R HN 0.349 nan 8.270 nan 0.000 0.442 89 A N 1.584 124.533 122.820 0.214 0.000 1.933 89 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 89 A C 2.478 180.281 177.584 0.364 0.000 1.175 89 A CA 1.301 53.496 52.037 0.263 0.000 0.628 89 A CB -0.547 18.536 19.000 0.138 0.000 0.814 89 A HN 0.355 nan 8.150 nan 0.000 0.444 90 L N -1.081 120.347 121.223 0.342 0.000 2.043 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 90 L C 2.749 179.912 176.870 0.487 0.000 1.075 90 L CA 1.975 57.056 54.840 0.401 0.000 0.752 90 L CB -0.590 41.569 42.059 0.166 0.000 0.891 90 L HN 0.425 nan 8.230 nan 0.000 0.432 91 R N -0.092 120.745 120.500 0.563 0.000 2.105 91 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 91 R C 1.827 178.178 176.300 0.086 0.000 1.135 91 R CA 1.790 58.096 56.100 0.343 0.000 0.967 91 R CB -0.583 29.782 30.300 0.108 0.000 0.861 91 R HN 0.365 nan 8.270 nan 0.000 0.442 92 W N 0.040 121.472 121.300 0.220 0.000 2.770 92 W HA 0.182 4.841 4.660 -0.000 0.000 0.256 92 W C 1.614 178.184 176.519 0.086 0.000 1.291 92 W CA 0.480 57.907 57.345 0.137 0.000 1.396 92 W CB 0.303 29.832 29.460 0.114 0.000 1.114 92 W HN 0.234 nan 8.180 nan 0.000 0.637 93 E N -2.044 118.319 120.200 0.273 0.000 2.290 93 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 93 E C 1.071 177.585 176.600 -0.144 0.000 0.948 93 E CA 0.782 57.209 56.400 0.044 0.000 0.895 93 E CB -0.100 29.591 29.700 -0.015 0.000 0.865 93 E HN 0.301 nan 8.360 nan 0.000 0.486 94 Y N -0.014 120.343 120.300 0.095 0.000 2.535 94 Y HA 0.311 4.860 4.550 -0.000 0.000 0.264 94 Y C 1.150 177.080 175.900 0.051 0.000 1.087 94 Y CA 0.484 58.617 58.100 0.054 0.000 1.285 94 Y CB 1.484 39.960 38.460 0.026 0.000 1.200 94 Y HN 0.096 nan 8.280 nan 0.000 0.514 95 G N -0.053 108.876 108.800 0.215 0.000 2.409 95 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.421 95 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.421 95 G C 0.647 175.654 174.900 0.179 0.000 1.259 95 G CA -0.178 44.994 45.100 0.119 0.000 1.011 95 G HN 0.293 nan 8.290 nan 0.000 0.497 96 S N -0.906 114.860 115.700 0.110 0.000 2.489 96 S HA 0.274 4.743 4.470 -0.000 0.000 0.228 96 S C 1.016 175.755 174.600 0.230 0.000 0.995 96 S CA 1.008 59.303 58.200 0.158 0.000 0.934 96 S CB 0.173 63.390 63.200 0.029 0.000 0.771 96 S HN 0.771 nan 8.310 nan 0.000 0.522 97 I N 2.866 123.516 120.570 0.133 0.000 2.355 97 I HA 0.441 4.611 4.170 -0.000 0.000 0.288 97 I C -0.224 175.891 176.117 -0.004 0.000 0.999 97 I CA -1.123 60.215 61.300 0.064 0.000 1.163 97 I CB 1.103 39.119 38.000 0.027 0.000 1.316 97 I HN 0.204 nan 8.210 nan 0.000 0.454 98 L N 7.542 128.693 121.223 -0.119 0.000 2.399 98 L HA 0.457 4.797 4.340 -0.000 0.000 0.266 98 L C -2.009 174.698 176.870 -0.271 0.000 1.114 98 L CA -1.631 53.048 54.840 -0.267 0.000 0.804 98 L CB 0.594 42.375 42.059 -0.463 0.000 1.146 98 L HN 0.310 nan 8.230 nan 0.000 0.451 99 P HA 0.181 nan 4.420 nan 0.000 0.274 99 P C -0.067 176.983 177.300 -0.417 0.000 1.246 99 P CA -0.386 62.530 63.100 -0.306 0.000 0.795 99 P CB 0.592 32.119 31.700 -0.289 0.000 1.006 100 N N 0.330 118.748 118.700 -0.470 0.000 2.104 100 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 100 N C 1.727 176.761 175.510 -0.794 0.000 1.024 100 N CA 1.223 53.758 53.050 -0.858 0.000 0.853 100 N CB -0.358 37.663 38.487 -0.776 0.000 1.008 100 N HN 0.416 nan 8.380 nan 0.000 0.424 101 A N 0.948 123.497 122.820 -0.451 0.000 1.948 101 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 101 A C 2.097 179.464 177.584 -0.361 0.000 1.177 101 A CA 1.230 53.057 52.037 -0.350 0.000 0.636 101 A CB -0.576 18.276 19.000 -0.247 0.000 0.815 101 A HN 0.212 nan 8.150 nan 0.000 0.449 102 L N -1.716 119.294 121.223 -0.355 0.000 2.102 102 L HA -0.046 4.294 4.340 -0.000 0.000 0.202 102 L C 2.801 179.548 176.870 -0.205 0.000 1.076 102 L CA 0.928 55.600 54.840 -0.280 0.000 0.761 102 L CB -0.394 41.428 42.059 -0.396 0.000 0.921 102 L HN 0.286 nan 8.230 nan 0.000 0.444 103 R N -0.448 119.880 120.500 -0.288 0.000 2.152 103 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 103 R C 2.180 178.519 176.300 0.064 0.000 1.117 103 R CA 1.285 57.280 56.100 -0.175 0.000 0.981 103 R CB -0.289 29.863 30.300 -0.246 0.000 0.870 103 R HN 0.330 nan 8.270 nan 0.000 0.451 104 F N -1.072 118.829 119.950 -0.082 0.000 2.558 104 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 104 F C 1.751 177.611 175.800 0.100 0.000 1.119 104 F CA 0.515 58.498 58.000 -0.028 0.000 1.451 104 F CB 0.104 39.058 39.000 -0.077 0.000 1.091 104 F HN 0.222 nan 8.300 nan 0.000 0.563 105 H N -1.050 118.111 119.070 0.152 0.000 2.551 105 H HA 0.218 4.774 4.556 -0.000 0.000 0.271 105 H C 0.436 175.827 175.328 0.104 0.000 0.984 105 H CA -0.427 55.688 56.048 0.112 0.000 1.164 105 H CB 0.500 30.303 29.762 0.069 0.000 1.437 105 H HN 0.103 nan 8.280 nan 0.000 0.550 106 M N 0.693 120.396 119.600 0.173 0.000 2.367 106 M HA 0.394 4.874 4.480 -0.000 0.000 0.339 106 M C 0.125 176.424 176.300 -0.002 0.000 1.177 106 M CA -0.699 54.645 55.300 0.072 0.000 1.068 106 M CB 1.779 34.378 32.600 -0.002 0.000 1.602 106 M HN 0.037 nan 8.290 nan 0.000 0.457 107 A N 1.411 124.127 122.820 -0.175 0.000 2.304 107 A HA 0.627 4.947 4.320 -0.000 0.000 0.271 107 A C 1.071 178.548 177.584 -0.179 0.000 1.091 107 A CA 0.062 51.880 52.037 -0.365 0.000 0.812 107 A CB 0.301 18.699 19.000 -1.004 0.000 1.056 107 A HN 1.028 nan 8.150 nan 0.000 0.489 108 A N 0.737 123.477 122.820 -0.134 0.000 1.917 108 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 108 A C 1.695 179.261 177.584 -0.030 0.000 1.182 108 A CA 2.319 54.325 52.037 -0.051 0.000 0.633 108 A CB -0.682 18.296 19.000 -0.036 0.000 0.819 108 A HN 0.881 nan 8.150 nan 0.000 0.448 109 E N 0.148 120.304 120.200 -0.073 0.000 2.110 109 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 109 E C 1.912 178.546 176.600 0.057 0.000 0.988 109 E CA 1.444 57.838 56.400 -0.010 0.000 0.804 109 E CB -0.242 29.432 29.700 -0.043 0.000 0.745 109 E HN 0.775 nan 8.360 nan 0.000 0.458 110 E N -0.105 120.089 120.200 -0.010 0.000 2.106 110 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 110 E C 1.925 178.645 176.600 0.201 0.000 0.984 110 E CA 1.039 57.484 56.400 0.076 0.000 0.806 110 E CB -0.123 29.563 29.700 -0.023 0.000 0.750 110 E HN 0.165 nan 8.360 nan 0.000 0.458 111 M N 1.273 120.943 119.600 0.117 0.000 2.159 111 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 111 M C 1.977 178.415 176.300 0.230 0.000 1.063 111 M CA 1.621 57.009 55.300 0.148 0.000 1.110 111 M CB 0.014 32.654 32.600 0.066 0.000 1.374 111 M HN -0.011 nan 8.290 nan 0.000 0.411 112 E N -1.597 118.710 120.200 0.179 0.000 2.106 112 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 112 E C 1.898 178.617 176.600 0.198 0.000 0.984 112 E CA 1.387 57.881 56.400 0.157 0.000 0.806 112 E CB -0.457 29.310 29.700 0.111 0.000 0.750 112 E HN 0.709 nan 8.360 nan 0.000 0.458 113 W N 0.302 121.660 121.300 0.098 0.000 2.355 113 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 113 W C 1.888 178.500 176.519 0.154 0.000 1.206 113 W CA 1.841 59.250 57.345 0.106 0.000 1.284 113 W CB -0.529 28.981 29.460 0.084 0.000 1.145 113 W HN 0.170 nan 8.180 nan 0.000 0.502 114 F N 2.031 122.181 119.950 0.332 0.000 2.095 114 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 114 F C 2.154 177.990 175.800 0.060 0.000 1.104 114 F CA 2.509 60.634 58.000 0.209 0.000 1.232 114 F CB -0.920 38.199 39.000 0.199 0.000 0.987 114 F HN -0.184 nan 8.300 nan 0.000 0.475 115 N N 0.788 119.574 118.700 0.143 0.000 2.120 115 N HA -0.191 4.548 4.740 -0.000 0.000 0.188 115 N C 1.515 176.943 175.510 -0.135 0.000 1.024 115 N CA 1.370 54.417 53.050 -0.006 0.000 0.852 115 N CB -0.801 37.737 38.487 0.084 0.000 1.003 115 N HN 0.348 nan 8.380 nan 0.000 0.424 116 N N 0.412 119.029 118.700 -0.138 0.000 2.166 116 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 116 N C 1.691 177.027 175.510 -0.291 0.000 1.019 116 N CA 0.647 53.581 53.050 -0.194 0.000 0.856 116 N CB -0.553 37.813 38.487 -0.202 0.000 0.993 116 N HN 0.387 nan 8.380 nan 0.000 0.426 117 Y N 2.404 122.363 120.300 -0.569 0.000 2.133 117 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 117 Y C 2.401 178.024 175.900 -0.461 0.000 1.134 117 Y CA 1.979 59.708 58.100 -0.619 0.000 1.133 117 Y CB -0.186 37.744 38.460 -0.883 0.000 0.987 117 Y HN 0.087 nan 8.280 nan 0.000 0.502 118 K N 0.258 120.368 120.400 -0.484 0.000 2.211 118 K HA -0.188 4.131 4.320 -0.000 0.000 0.203 118 K C 2.320 178.700 176.600 -0.368 0.000 1.050 118 K CA 1.392 57.377 56.287 -0.503 0.000 0.945 118 K CB -0.405 31.787 32.500 -0.513 0.000 0.732 118 K HN 0.262 nan 8.250 nan 0.000 0.451 119 R N 0.840 121.167 120.500 -0.288 0.000 2.092 119 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 119 R C 1.829 178.004 176.300 -0.208 0.000 1.119 119 R CA 1.589 57.568 56.100 -0.201 0.000 0.970 119 R CB -0.116 30.096 30.300 -0.147 0.000 0.864 119 R HN 0.235 nan 8.270 nan 0.000 0.440 120 S N 1.128 116.665 115.700 -0.271 0.000 2.387 120 S HA -0.108 4.361 4.470 -0.000 0.000 0.226 120 S C 1.679 176.139 174.600 -0.233 0.000 1.026 120 S CA 0.785 58.844 58.200 -0.234 0.000 0.972 120 S CB -0.154 62.888 63.200 -0.265 0.000 0.814 120 S HN 0.258 nan 8.310 nan 0.000 0.477 121 L N 1.967 122.958 121.223 -0.387 0.000 2.093 121 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 121 L C 2.260 179.042 176.870 -0.148 0.000 1.085 121 L CA 1.690 56.348 54.840 -0.302 0.000 0.755 121 L CB -0.922 40.824 42.059 -0.522 0.000 0.904 121 L HN 0.227 nan 8.230 nan 0.000 0.435 122 A N -1.495 121.214 122.820 -0.186 0.000 1.933 122 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 122 A C 2.257 179.789 177.584 -0.087 0.000 1.175 122 A CA 2.228 54.186 52.037 -0.131 0.000 0.628 122 A CB -1.142 17.777 19.000 -0.135 0.000 0.814 122 A HN 0.501 nan 8.150 nan 0.000 0.444 123 T N -1.686 112.822 114.554 -0.077 0.000 2.777 123 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 123 T C 1.787 176.473 174.700 -0.023 0.000 1.040 123 T CA 1.546 63.616 62.100 -0.051 0.000 1.141 123 T CB -0.401 68.439 68.868 -0.046 0.000 0.868 123 T HN 0.575 nan 8.240 nan 0.000 0.444 124 Y N 1.919 122.158 120.300 -0.101 0.000 2.089 124 Y HA -0.112 4.438 4.550 -0.000 0.000 0.282 124 Y C 2.308 178.175 175.900 -0.054 0.000 1.139 124 Y CA 1.387 59.445 58.100 -0.071 0.000 1.123 124 Y CB -0.475 37.942 38.460 -0.070 0.000 0.980 124 Y HN 0.087 nan 8.280 nan 0.000 0.493 125 M N -0.086 119.462 119.600 -0.087 0.000 2.202 125 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 125 M C 2.383 178.577 176.300 -0.176 0.000 1.063 125 M CA 2.032 57.244 55.300 -0.147 0.000 1.097 125 M CB -0.437 32.142 32.600 -0.034 0.000 1.382 125 M HN 0.288 nan 8.290 nan 0.000 0.413 126 R N 0.418 120.834 120.500 -0.140 0.000 2.153 126 R HA -0.084 4.256 4.340 -0.000 0.000 0.218 126 R C 2.140 178.361 176.300 -0.132 0.000 1.072 126 R CA 1.649 57.680 56.100 -0.115 0.000 0.990 126 R CB -0.035 30.213 30.300 -0.086 0.000 0.889 126 R HN 0.397 nan 8.270 nan 0.000 0.452 127 S N 0.088 115.682 115.700 -0.177 0.000 2.496 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 127 S C 1.991 176.475 174.600 -0.193 0.000 0.996 127 S CA 0.200 58.303 58.200 -0.162 0.000 0.927 127 S CB -0.208 62.901 63.200 -0.151 0.000 0.774 127 S HN 0.289 nan 8.310 nan 0.000 0.524 128 L N 1.188 122.246 121.223 -0.276 0.000 1.989 128 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 128 L C 1.554 178.344 176.870 -0.133 0.000 1.071 128 L CA 1.191 55.885 54.840 -0.243 0.000 0.749 128 L CB -0.828 41.065 42.059 -0.276 0.000 0.890 128 L HN 0.549 nan 8.230 nan 0.000 0.431 129 G N -1.091 107.645 108.800 -0.107 0.000 2.605 129 G HA2 0.479 4.439 3.960 -0.000 0.000 0.304 129 G HA3 0.479 4.439 3.960 -0.000 0.000 0.304 129 G C 0.261 175.126 174.900 -0.058 0.000 1.333 129 G CA 0.125 45.184 45.100 -0.069 0.000 0.973 129 G HN 0.423 nan 8.290 nan 0.000 0.507 130 G N 3.154 111.925 108.800 -0.049 0.000 2.614 130 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.303 130 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.303 130 G C 0.824 175.696 174.900 -0.046 0.000 1.270 130 G CA 0.814 45.889 45.100 -0.041 0.000 0.988 130 G HN 0.541 nan 8.290 nan 0.000 0.551 131 D N 1.532 121.908 120.400 -0.040 0.000 2.213 131 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 131 D C 1.177 177.449 176.300 -0.047 0.000 0.961 131 D CA 1.502 55.477 54.000 -0.040 0.000 0.853 131 D CB 0.161 40.941 40.800 -0.032 0.000 0.967 131 D HN 0.654 nan 8.370 nan 0.000 0.496 132 E N -0.229 119.943 120.200 -0.047 0.000 2.759 132 E HA 0.532 4.882 4.350 -0.000 0.000 0.318 132 E C -0.674 175.896 176.600 -0.050 0.000 1.093 132 E CA -0.398 55.971 56.400 -0.051 0.000 0.762 132 E CB 1.735 31.409 29.700 -0.043 0.000 1.543 132 E HN 0.014 nan 8.360 nan 0.000 0.381 133 G N 2.231 110.994 108.800 -0.062 0.000 2.719 133 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 133 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 133 G C -0.431 174.431 174.900 -0.063 0.000 1.433 133 G CA -0.638 44.429 45.100 -0.055 0.000 1.034 133 G HN 0.401 nan 8.290 nan 0.000 0.517 134 L N 1.612 122.810 121.223 -0.042 0.000 2.443 134 L HA -0.117 4.222 4.340 -0.000 0.000 0.645 134 L C -1.279 175.578 176.870 -0.021 0.000 1.007 134 L CA -0.205 54.618 54.840 -0.028 0.000 1.350 134 L CB -0.104 41.937 42.059 -0.030 0.000 2.011 134 L HN 0.802 nan 8.230 nan 0.000 0.954 135 D N 5.459 125.853 120.400 -0.010 0.000 2.422 135 D HA 0.256 4.896 4.640 -0.000 0.000 0.227 135 D C 1.335 177.655 176.300 0.034 0.000 1.190 135 D CA -0.386 53.609 54.000 -0.008 0.000 0.905 135 D CB 0.455 41.242 40.800 -0.022 0.000 1.034 135 D HN 0.505 nan 8.370 nan 0.000 0.507 136 I N 0.652 121.271 120.570 0.080 0.000 3.620 136 I HA 0.036 4.206 4.170 -0.000 0.000 0.305 136 I C 0.739 177.000 176.117 0.239 0.000 1.243 136 I CA 0.054 61.451 61.300 0.163 0.000 1.196 136 I CB -0.181 37.958 38.000 0.232 0.000 1.004 136 I HN 0.034 nan 8.210 nan 0.000 0.487 137 T N 0.377 114.995 114.554 0.107 0.000 3.057 137 T HA 0.117 4.466 4.350 -0.000 0.000 0.254 137 T C 1.047 175.809 174.700 0.103 0.000 1.094 137 T CA 0.392 62.537 62.100 0.075 0.000 1.088 137 T CB 0.058 68.838 68.868 -0.145 0.000 0.934 137 T HN 0.401 nan 8.240 nan 0.000 0.497 138 Q N 0.913 120.758 119.800 0.075 0.000 2.199 138 Q HA 0.254 4.594 4.340 -0.000 0.000 0.205 138 Q C -0.008 176.036 176.000 0.073 0.000 1.001 138 Q CA -0.428 55.410 55.803 0.059 0.000 1.019 138 Q CB 0.263 29.020 28.738 0.032 0.000 1.132 138 Q HN 0.164 nan 8.270 nan 0.000 0.530 139 D N 0.314 120.745 120.400 0.052 0.000 2.701 139 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 139 D C 0.796 177.132 176.300 0.061 0.000 1.155 139 D CA 0.373 54.401 54.000 0.048 0.000 0.649 139 D CB -0.305 40.522 40.800 0.043 0.000 1.050 139 D HN 0.397 nan 8.370 nan 0.000 0.425 140 M N -0.648 118.993 119.600 0.069 0.000 2.296 140 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 140 M C 0.978 177.305 176.300 0.044 0.000 1.064 140 M CA 1.503 56.848 55.300 0.075 0.000 1.109 140 M CB -0.142 32.511 32.600 0.088 0.000 1.396 140 M HN 0.039 nan 8.290 nan 0.000 0.430 141 K N -0.076 120.344 120.400 0.033 0.000 2.328 141 K HA 0.464 4.783 4.320 -0.000 0.000 0.246 141 K C -2.408 174.203 176.600 0.018 0.000 0.955 141 K CA -1.815 54.485 56.287 0.021 0.000 0.817 141 K CB 0.978 33.487 32.500 0.016 0.000 1.208 141 K HN -0.143 nan 8.250 nan 0.000 0.432 142 P HA 0.013 nan 4.420 nan 0.000 0.264 142 P C -2.402 174.904 177.300 0.010 0.000 1.183 142 P CA -0.687 62.420 63.100 0.011 0.000 0.763 142 P CB -0.209 31.496 31.700 0.008 0.000 0.807 143 P HA 0.113 nan 4.420 nan 0.000 0.267 143 P C -0.862 176.442 177.300 0.007 0.000 1.205 143 P CA 0.198 63.304 63.100 0.009 0.000 0.765 143 P CB 0.722 32.427 31.700 0.009 0.000 0.828 144 K N 1.938 122.342 120.400 0.006 0.000 2.740 144 K HA 0.351 4.671 4.320 -0.000 0.000 0.246 144 K C -0.419 176.183 176.600 0.004 0.000 1.021 144 K CA -0.406 55.883 56.287 0.004 0.000 1.021 144 K CB 1.508 34.011 32.500 0.004 0.000 1.233 144 K HN 0.314 nan 8.250 nan 0.000 0.497 145 S N 0.000 115.702 115.700 0.003 0.000 2.498 145 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 145 S CA 0.000 58.202 58.200 0.003 0.000 1.107 145 S CB 0.000 63.202 63.200 0.003 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517