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 2e9x_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFCEKAMELI RELHRAPEGQ LPAFNEDGLR QVLEEMKALY EQNQSDVNEA DATA SEQUENCE KSGGRSDLIP TIKFRHCSLL RNRRCTVAYL YDRLLRIRAL RWEYGSVLPN DATA SEQUENCE ALRFHMAAEE MEWFNNYKRS LATYMRSLGG DEGLDITQDM KPPK 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 0.000 176.231 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.168 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 F N 2.065 122.072 119.950 0.095 0.000 2.406 2 F HA 0.395 4.926 4.527 0.007 0.000 0.327 2 F C 1.408 177.214 175.800 0.010 0.000 1.153 2 F CA 0.401 58.436 58.000 0.059 0.000 1.218 2 F CB 0.601 39.656 39.000 0.093 0.000 1.215 2 F HN 0.889 nan 8.300 nan 0.000 0.570 3 C N 0.465 119.895 119.300 0.217 0.000 4.497 3 C HA -0.186 4.277 4.460 0.005 0.000 0.268 3 C C 1.813 176.825 174.990 0.037 0.000 1.343 3 C CA 0.070 59.135 59.018 0.079 0.000 1.742 3 C CB -2.408 25.358 27.740 0.043 0.000 1.450 3 C HN 0.879 nan 8.230 nan 0.000 0.733 4 E N 0.932 121.160 120.200 0.045 0.000 2.112 4 E HA -0.052 4.301 4.350 0.005 0.000 0.190 4 E C 2.013 178.606 176.600 -0.011 0.000 0.979 4 E CA 0.917 57.323 56.400 0.010 0.000 0.814 4 E CB -0.053 29.651 29.700 0.007 0.000 0.762 4 E HN 0.729 nan 8.360 nan 0.000 0.460 5 K N 0.820 121.216 120.400 -0.006 0.000 2.097 5 K HA -0.017 4.306 4.320 0.005 0.000 0.205 5 K C 2.164 178.719 176.600 -0.074 0.000 1.050 5 K CA 1.021 57.285 56.287 -0.038 0.000 0.938 5 K CB -0.076 32.407 32.500 -0.028 0.000 0.718 5 K HN -0.003 nan 8.250 nan 0.000 0.442 6 A N 1.384 124.169 122.820 -0.060 0.000 1.902 6 A HA -0.159 4.164 4.320 0.005 0.000 0.217 6 A C 2.122 179.655 177.584 -0.084 0.000 1.181 6 A CA 1.333 53.319 52.037 -0.085 0.000 0.623 6 A CB -0.344 18.623 19.000 -0.054 0.000 0.818 6 A HN 0.125 nan 8.150 nan 0.000 0.443 7 M N -0.425 119.143 119.600 -0.055 0.000 2.159 7 M HA -0.100 4.383 4.480 0.005 0.000 0.263 7 M C 1.863 178.129 176.300 -0.056 0.000 1.063 7 M CA 1.217 56.489 55.300 -0.047 0.000 1.110 7 M CB -1.220 31.359 32.600 -0.034 0.000 1.374 7 M HN 0.375 nan 8.290 nan 0.000 0.411 8 E N 0.339 120.498 120.200 -0.070 0.000 2.110 8 E HA -0.113 4.239 4.350 0.005 0.000 0.193 8 E C 2.225 178.762 176.600 -0.106 0.000 0.988 8 E CA 0.942 57.297 56.400 -0.075 0.000 0.804 8 E CB -0.437 29.216 29.700 -0.079 0.000 0.745 8 E HN 0.510 nan 8.360 nan 0.000 0.458 9 L N 0.444 121.557 121.223 -0.184 0.000 2.017 9 L HA -0.199 4.144 4.340 0.005 0.000 0.208 9 L C 2.391 179.226 176.870 -0.059 0.000 1.073 9 L CA 0.761 55.409 54.840 -0.320 0.000 0.745 9 L CB -0.418 41.271 42.059 -0.616 0.000 0.894 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 I N -0.128 120.434 120.570 -0.013 0.000 2.179 10 I HA -0.268 3.904 4.170 0.005 0.000 0.242 10 I C 2.707 178.869 176.117 0.076 0.000 1.088 10 I CA 1.581 62.920 61.300 0.066 0.000 1.357 10 I CB -1.210 36.803 38.000 0.021 0.000 1.051 10 I HN 0.319 nan 8.210 nan 0.000 0.409 11 R N 0.465 120.982 120.500 0.029 0.000 2.096 11 R HA -0.199 4.143 4.340 0.005 0.000 0.235 11 R C 2.176 178.517 176.300 0.068 0.000 1.127 11 R CA 1.323 57.448 56.100 0.041 0.000 0.968 11 R CB -0.360 29.943 30.300 0.005 0.000 0.861 11 R HN 0.496 nan 8.270 nan 0.000 0.440 12 E N 1.096 121.324 120.200 0.046 0.000 2.058 12 E HA -0.194 4.159 4.350 0.005 0.000 0.194 12 E C 2.063 178.705 176.600 0.070 0.000 0.997 12 E CA 1.059 57.486 56.400 0.045 0.000 0.801 12 E CB 0.016 29.732 29.700 0.026 0.000 0.746 12 E HN 0.266 nan 8.360 nan 0.000 0.450 13 L N 0.230 121.520 121.223 0.111 0.000 2.005 13 L HA -0.198 4.144 4.340 0.005 0.000 0.207 13 L C 2.858 179.762 176.870 0.058 0.000 1.072 13 L CA 1.304 56.188 54.840 0.074 0.000 0.744 13 L CB -0.671 41.434 42.059 0.078 0.000 0.895 13 L HN 0.374 nan 8.230 nan 0.000 0.433 14 H N 0.649 119.728 119.070 0.015 0.000 2.489 14 H HA -0.126 4.434 4.556 0.007 0.000 0.295 14 H C 2.192 177.522 175.328 0.003 0.000 1.082 14 H CA 1.395 57.447 56.048 0.006 0.000 1.295 14 H CB 0.290 30.056 29.762 0.008 0.000 1.380 14 H HN 0.264 nan 8.280 nan 0.000 0.548 15 R N -0.059 120.495 120.500 0.090 0.000 2.246 15 R HA 0.167 4.510 4.340 0.005 0.000 0.199 15 R C 0.826 177.127 176.300 0.002 0.000 0.984 15 R CA 0.380 56.510 56.100 0.049 0.000 1.015 15 R CB 0.393 30.725 30.300 0.054 0.000 0.930 15 R HN 0.069 nan 8.270 nan 0.000 0.475 16 A N 3.785 126.600 122.820 -0.009 0.000 2.444 16 A HA 0.195 4.518 4.320 0.005 0.000 0.287 16 A C -2.017 175.543 177.584 -0.041 0.000 1.195 16 A CA -1.246 50.782 52.037 -0.016 0.000 0.858 16 A CB -0.221 18.771 19.000 -0.014 0.000 1.117 16 A HN 0.031 nan 8.150 nan 0.000 0.521 17 P HA 0.114 nan 4.420 nan 0.000 0.274 17 P C -0.273 177.012 177.300 -0.025 0.000 1.256 17 P CA -0.153 62.925 63.100 -0.035 0.000 0.795 17 P CB 0.316 32.006 31.700 -0.017 0.000 1.038 18 E N -0.280 119.904 120.200 -0.027 0.000 2.257 18 E HA -0.258 4.095 4.350 0.005 0.000 0.224 18 E C 0.886 177.483 176.600 -0.005 0.000 1.286 18 E CA 0.615 57.007 56.400 -0.013 0.000 0.716 18 E CB -2.265 27.438 29.700 0.005 0.000 1.159 18 E HN 0.924 nan 8.360 nan 0.000 0.367 19 G N 0.360 109.144 108.800 -0.027 0.000 2.225 19 G HA2 -0.395 3.568 3.960 0.005 0.000 0.267 19 G HA3 -0.395 3.568 3.960 0.005 0.000 0.267 19 G C 0.216 175.113 174.900 -0.005 0.000 1.024 19 G CA 0.825 45.910 45.100 -0.025 0.000 0.784 19 G HN 0.435 nan 8.290 nan 0.000 0.507 20 Q N -1.524 118.277 119.800 0.001 0.000 2.492 20 Q HA 0.514 4.857 4.340 0.005 0.000 0.238 20 Q C -0.017 175.986 176.000 0.005 0.000 1.045 20 Q CA -0.179 55.635 55.803 0.019 0.000 0.934 20 Q CB 0.926 29.681 28.738 0.029 0.000 1.276 20 Q HN 0.326 nan 8.270 nan 0.000 0.521 21 L N 3.664 124.904 121.223 0.029 0.000 2.353 21 L HA 0.408 4.751 4.340 0.005 0.000 0.270 21 L C -2.356 174.560 176.870 0.077 0.000 1.003 21 L CA -1.804 53.052 54.840 0.027 0.000 0.862 21 L CB 1.305 43.373 42.059 0.015 0.000 1.221 21 L HN 0.447 nan 8.230 nan 0.000 0.430 22 P HA 0.280 nan 4.420 nan 0.000 0.276 22 P C -0.754 176.378 177.300 -0.280 0.000 1.261 22 P CA -0.623 62.386 63.100 -0.152 0.000 0.800 22 P CB 0.850 32.500 31.700 -0.084 0.000 1.066 23 A N 1.370 123.830 122.820 -0.599 0.000 2.531 23 A HA 0.050 4.373 4.320 0.005 0.000 0.236 23 A C 0.135 177.714 177.584 -0.008 0.000 1.062 23 A CA -0.197 51.633 52.037 -0.345 0.000 0.760 23 A CB -0.931 17.896 19.000 -0.289 0.000 0.995 23 A HN 0.526 nan 8.150 nan 0.000 0.501 24 F N 2.686 122.632 119.950 -0.007 0.000 2.608 24 F HA 0.016 4.547 4.527 0.006 0.000 0.380 24 F C 0.950 176.796 175.800 0.077 0.000 1.083 24 F CA 0.380 58.424 58.000 0.072 0.000 1.266 24 F CB 0.413 39.453 39.000 0.066 0.000 1.076 24 F HN 0.633 nan 8.300 nan 0.000 0.574 25 N N 5.745 124.247 118.700 -0.329 0.000 2.968 25 N HA 0.015 4.758 4.740 0.005 0.000 0.271 25 N C 0.906 176.279 175.510 -0.229 0.000 1.174 25 N CA 0.194 53.099 53.050 -0.242 0.000 1.096 25 N CB -0.056 38.241 38.487 -0.316 0.000 1.403 25 N HN 0.785 nan 8.380 nan 0.000 0.522 26 E N 0.664 120.914 120.200 0.082 0.000 2.033 26 E HA -0.214 4.139 4.350 0.005 0.000 0.199 26 E C 0.640 177.269 176.600 0.049 0.000 1.011 26 E CA 1.324 57.843 56.400 0.198 0.000 0.815 26 E CB 0.197 30.028 29.700 0.217 0.000 0.755 26 E HN 0.534 nan 8.360 nan 0.000 0.451 27 D N -0.141 120.265 120.400 0.011 0.000 2.104 27 D HA -0.145 4.498 4.640 0.005 0.000 0.194 27 D C 2.021 178.287 176.300 -0.057 0.000 0.994 27 D CA 1.452 55.443 54.000 -0.015 0.000 0.830 27 D CB -0.570 40.220 40.800 -0.017 0.000 0.959 27 D HN 0.289 nan 8.370 nan 0.000 0.452 28 G N 1.230 109.960 108.800 -0.116 0.000 2.446 28 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 28 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 28 G C 1.654 176.449 174.900 -0.175 0.000 1.168 28 G CA 0.740 45.738 45.100 -0.170 0.000 0.771 28 G HN 0.236 nan 8.290 nan 0.000 0.551 29 L N 0.590 121.696 121.223 -0.195 0.000 2.012 29 L HA 0.036 4.379 4.340 0.005 0.000 0.210 29 L C 2.717 179.562 176.870 -0.042 0.000 1.073 29 L CA 2.237 57.000 54.840 -0.128 0.000 0.748 29 L CB -0.650 41.374 42.059 -0.058 0.000 0.891 29 L HN 0.230 nan 8.230 nan 0.000 0.431 30 R N -0.918 119.576 120.500 -0.011 0.000 2.070 30 R HA -0.195 4.147 4.340 0.005 0.000 0.233 30 R C 2.325 178.620 176.300 -0.008 0.000 1.137 30 R CA 2.066 58.170 56.100 0.007 0.000 0.945 30 R CB -0.286 30.026 30.300 0.019 0.000 0.845 30 R HN 0.565 nan 8.270 nan 0.000 0.430 31 Q N -0.404 119.384 119.800 -0.021 0.000 2.135 31 Q HA -0.153 4.190 4.340 0.005 0.000 0.204 31 Q C 2.140 178.130 176.000 -0.018 0.000 0.981 31 Q CA 1.770 57.564 55.803 -0.016 0.000 0.856 31 Q CB 0.028 28.753 28.738 -0.023 0.000 0.902 31 Q HN 0.232 nan 8.270 nan 0.000 0.425 32 V N 0.946 120.836 119.914 -0.040 0.000 2.358 32 V HA -0.238 3.884 4.120 0.005 0.000 0.246 32 V C 2.154 178.230 176.094 -0.031 0.000 1.047 32 V CA 1.421 63.697 62.300 -0.041 0.000 1.035 32 V CB -0.433 31.347 31.823 -0.072 0.000 0.658 32 V HN 0.355 nan 8.190 nan 0.000 0.452 33 L N -0.354 120.854 121.223 -0.024 0.000 2.131 33 L HA -0.184 4.159 4.340 0.005 0.000 0.210 33 L C 2.552 179.415 176.870 -0.012 0.000 1.092 33 L CA 1.534 56.364 54.840 -0.017 0.000 0.759 33 L CB -0.540 41.517 42.059 -0.003 0.000 0.903 33 L HN 0.432 nan 8.230 nan 0.000 0.435 34 E N -0.140 120.058 120.200 -0.004 0.000 2.072 34 E HA -0.256 4.097 4.350 0.005 0.000 0.190 34 E C 2.017 178.618 176.600 0.002 0.000 0.982 34 E CA 1.024 57.427 56.400 0.005 0.000 0.803 34 E CB -0.009 29.698 29.700 0.012 0.000 0.755 34 E HN 0.461 nan 8.360 nan 0.000 0.453 35 E N 0.875 121.074 120.200 -0.003 0.000 2.118 35 E HA -0.218 4.135 4.350 0.005 0.000 0.195 35 E C 2.067 178.624 176.600 -0.072 0.000 0.992 35 E CA 1.044 57.434 56.400 -0.017 0.000 0.804 35 E CB 0.016 29.721 29.700 0.009 0.000 0.741 35 E HN 0.217 nan 8.360 nan 0.000 0.458 36 M N 0.434 120.000 119.600 -0.056 0.000 2.132 36 M HA -0.137 4.346 4.480 0.005 0.000 0.263 36 M C 2.531 178.824 176.300 -0.012 0.000 1.065 36 M CA 1.526 56.791 55.300 -0.059 0.000 1.122 36 M CB -0.216 32.351 32.600 -0.055 0.000 1.365 36 M HN 0.004 nan 8.290 nan 0.000 0.411 37 K N 0.798 121.200 120.400 0.003 0.000 2.032 37 K HA -0.174 4.149 4.320 0.005 0.000 0.209 37 K C 1.954 178.600 176.600 0.076 0.000 1.048 37 K CA 1.709 58.026 56.287 0.051 0.000 0.927 37 K CB -0.161 32.359 32.500 0.034 0.000 0.712 37 K HN 0.264 nan 8.250 nan 0.000 0.441 38 A N 1.315 124.151 122.820 0.026 0.000 1.908 38 A HA -0.142 4.181 4.320 0.005 0.000 0.218 38 A C 2.159 179.733 177.584 -0.016 0.000 1.181 38 A CA 1.488 53.534 52.037 0.014 0.000 0.627 38 A CB -0.649 18.359 19.000 0.013 0.000 0.818 38 A HN 0.354 nan 8.150 nan 0.000 0.445 39 L N -2.264 118.912 121.223 -0.078 0.000 2.046 39 L HA -0.192 4.151 4.340 0.005 0.000 0.208 39 L C 2.609 179.482 176.870 0.005 0.000 1.077 39 L CA 1.807 56.570 54.840 -0.128 0.000 0.747 39 L CB -0.671 41.239 42.059 -0.248 0.000 0.896 39 L HN 0.588 nan 8.230 nan 0.000 0.432 40 Y N 1.205 121.468 120.300 -0.061 0.000 2.145 40 Y HA -0.276 4.276 4.550 0.004 0.000 0.286 40 Y C 2.455 178.349 175.900 -0.011 0.000 1.145 40 Y CA 1.799 59.886 58.100 -0.023 0.000 1.148 40 Y CB -0.184 38.265 38.460 -0.017 0.000 0.981 40 Y HN 0.194 nan 8.280 nan 0.000 0.507 41 E N -0.283 119.892 120.200 -0.042 0.000 2.051 41 E HA -0.261 4.091 4.350 0.005 0.000 0.192 41 E C 2.178 178.706 176.600 -0.120 0.000 0.991 41 E CA 1.513 57.841 56.400 -0.121 0.000 0.799 41 E CB -0.233 29.466 29.700 -0.001 0.000 0.748 41 E HN 0.632 nan 8.360 nan 0.000 0.449 42 Q N 0.427 120.191 119.800 -0.060 0.000 2.135 42 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 42 Q C 1.922 177.887 176.000 -0.058 0.000 0.981 42 Q CA 1.083 56.864 55.803 -0.038 0.000 0.856 42 Q CB -0.111 28.627 28.738 -0.000 0.000 0.902 42 Q HN 0.125 nan 8.270 nan 0.000 0.425 43 N N 0.299 118.949 118.700 -0.084 0.000 2.270 43 N HA -0.115 4.628 4.740 0.005 0.000 0.181 43 N C 1.515 176.939 175.510 -0.143 0.000 1.016 43 N CA 0.957 53.959 53.050 -0.080 0.000 0.870 43 N CB 0.141 38.602 38.487 -0.044 0.000 0.979 43 N HN 0.246 nan 8.380 nan 0.000 0.431 44 Q N -0.462 119.186 119.800 -0.252 0.000 2.079 44 Q HA -0.087 4.256 4.340 0.005 0.000 0.200 44 Q C 2.040 177.957 176.000 -0.139 0.000 0.974 44 Q CA 1.583 57.233 55.803 -0.255 0.000 0.840 44 Q CB -0.091 28.420 28.738 -0.379 0.000 0.898 44 Q HN 0.506 nan 8.270 nan 0.000 0.430 45 S N 0.955 116.590 115.700 -0.109 0.000 2.368 45 S HA -0.169 4.304 4.470 0.005 0.000 0.225 45 S C 1.343 175.913 174.600 -0.050 0.000 1.030 45 S CA 1.456 59.617 58.200 -0.066 0.000 0.999 45 S CB -0.255 62.917 63.200 -0.048 0.000 0.844 45 S HN 0.217 nan 8.310 nan 0.000 0.459 46 D N 1.357 121.728 120.400 -0.047 0.000 2.178 46 D HA 0.021 4.663 4.640 0.005 0.000 0.202 46 D C 2.087 178.367 176.300 -0.034 0.000 0.974 46 D CA 0.763 54.745 54.000 -0.031 0.000 0.841 46 D CB -0.511 40.278 40.800 -0.019 0.000 0.953 46 D HN 0.331 nan 8.370 nan 0.000 0.478 47 V N 1.591 121.475 119.914 -0.049 0.000 2.261 47 V HA -0.227 3.896 4.120 0.005 0.000 0.246 47 V C 2.080 178.150 176.094 -0.040 0.000 1.047 47 V CA 1.485 63.756 62.300 -0.047 0.000 1.015 47 V CB -0.462 31.322 31.823 -0.065 0.000 0.642 47 V HN 0.205 nan 8.190 nan 0.000 0.446 48 N N 0.164 118.837 118.700 -0.045 0.000 2.104 48 N HA -0.244 4.499 4.740 0.005 0.000 0.190 48 N C 1.911 177.406 175.510 -0.026 0.000 1.024 48 N CA 1.802 54.831 53.050 -0.034 0.000 0.853 48 N CB -0.332 38.133 38.487 -0.037 0.000 1.008 48 N HN 0.679 nan 8.380 nan 0.000 0.424 49 E N 0.598 120.782 120.200 -0.026 0.000 2.204 49 E HA -0.053 4.300 4.350 0.005 0.000 0.194 49 E C 1.623 178.213 176.600 -0.017 0.000 0.989 49 E CA 0.821 57.209 56.400 -0.020 0.000 0.824 49 E CB 0.064 29.752 29.700 -0.019 0.000 0.756 49 E HN 0.352 nan 8.360 nan 0.000 0.477 50 A N 0.624 123.433 122.820 -0.018 0.000 2.021 50 A HA -0.044 4.279 4.320 0.005 0.000 0.216 50 A C 2.009 179.584 177.584 -0.015 0.000 1.163 50 A CA 1.111 53.139 52.037 -0.015 0.000 0.676 50 A CB -0.122 18.869 19.000 -0.016 0.000 0.818 50 A HN 0.065 nan 8.150 nan 0.000 0.453 51 K N 1.305 121.695 120.400 -0.017 0.000 2.116 51 K HA -0.014 4.309 4.320 0.005 0.000 0.203 51 K C 0.664 177.256 176.600 -0.012 0.000 1.052 51 K CA 1.386 57.663 56.287 -0.015 0.000 0.952 51 K CB -0.222 32.267 32.500 -0.017 0.000 0.729 51 K HN 0.425 nan 8.250 nan 0.000 0.446 52 S N -0.012 115.680 115.700 -0.013 0.000 2.474 52 S HA 0.697 5.170 4.470 0.005 0.000 0.320 52 S C -0.059 174.535 174.600 -0.010 0.000 1.067 52 S CA -0.304 57.890 58.200 -0.011 0.000 1.127 52 S CB 0.696 63.889 63.200 -0.011 0.000 0.971 52 S HN 0.603 nan 8.310 nan 0.000 0.472 53 G N 1.548 110.343 108.800 -0.008 0.000 2.617 53 G HA2 0.246 4.209 3.960 0.005 0.000 0.686 53 G HA3 0.246 4.209 3.960 0.005 0.000 0.686 53 G C 0.315 175.210 174.900 -0.007 0.000 1.214 53 G CA -0.535 44.560 45.100 -0.008 0.000 0.796 53 G HN 1.338 nan 8.290 nan 0.000 0.654 54 G N -0.303 108.493 108.800 -0.006 0.000 3.262 54 G HA2 0.257 4.220 3.960 0.005 0.000 0.222 54 G HA3 0.257 4.220 3.960 0.005 0.000 0.222 54 G C 1.048 175.944 174.900 -0.006 0.000 1.269 54 G CA 0.472 45.568 45.100 -0.006 0.000 1.032 54 G HN 0.729 nan 8.290 nan 0.000 0.502 55 R N 0.781 121.276 120.500 -0.007 0.000 4.054 55 R HA 0.167 4.510 4.340 0.005 0.000 0.227 55 R C 1.301 177.597 176.300 -0.007 0.000 1.902 55 R CA -0.097 55.999 56.100 -0.007 0.000 1.590 55 R CB -0.934 29.361 30.300 -0.009 0.000 1.245 55 R HN 0.068 nan 8.270 nan 0.000 0.647 56 S N 0.225 115.922 115.700 -0.005 0.000 2.720 56 S HA -0.057 4.416 4.470 0.005 0.000 0.222 56 S C 0.499 175.098 174.600 -0.001 0.000 0.958 56 S CA 0.541 58.738 58.200 -0.004 0.000 0.943 56 S CB -0.083 63.115 63.200 -0.004 0.000 0.779 56 S HN 0.608 nan 8.310 nan 0.000 0.526 57 D N 0.767 121.166 120.400 -0.002 0.000 2.328 57 D HA 0.048 4.691 4.640 0.005 0.000 0.221 57 D C 1.139 177.440 176.300 0.002 0.000 1.072 57 D CA -0.005 53.995 54.000 0.000 0.000 0.850 57 D CB -0.094 40.704 40.800 -0.002 0.000 0.922 57 D HN 0.368 nan 8.370 nan 0.000 0.516 58 L N 0.063 121.287 121.223 0.002 0.000 2.529 58 L HA 0.185 4.528 4.340 0.005 0.000 0.223 58 L C 2.401 179.280 176.870 0.016 0.000 1.113 58 L CA -0.068 54.775 54.840 0.005 0.000 0.861 58 L CB -0.010 42.048 42.059 -0.001 0.000 1.012 58 L HN -0.100 nan 8.230 nan 0.000 0.461 59 I N 1.036 121.614 120.570 0.014 0.000 2.145 59 I HA -0.266 3.907 4.170 0.005 0.000 0.244 59 I C -0.344 175.800 176.117 0.045 0.000 1.075 59 I CA 1.796 63.108 61.300 0.020 0.000 1.332 59 I CB -1.407 36.600 38.000 0.013 0.000 1.033 59 I HN 0.232 nan 8.210 nan 0.000 0.410 60 P HA -0.113 nan 4.420 nan 0.000 0.217 60 P C 1.584 178.960 177.300 0.126 0.000 1.150 60 P CA 1.488 64.637 63.100 0.080 0.000 0.832 60 P CB -0.059 31.675 31.700 0.057 0.000 0.787 61 T N -1.001 113.603 114.554 0.084 0.000 2.942 61 T HA 0.012 4.365 4.350 0.005 0.000 0.265 61 T C 1.719 176.512 174.700 0.155 0.000 1.062 61 T CA 0.786 62.942 62.100 0.094 0.000 1.139 61 T CB -0.686 68.193 68.868 0.019 0.000 0.883 61 T HN 0.068 nan 8.240 nan 0.000 0.468 62 I N 0.851 121.483 120.570 0.104 0.000 2.202 62 I HA -0.147 4.026 4.170 0.005 0.000 0.242 62 I C 2.511 178.711 176.117 0.139 0.000 1.091 62 I CA 1.301 62.655 61.300 0.090 0.000 1.368 62 I CB -0.276 37.742 38.000 0.031 0.000 1.058 62 I HN 0.156 nan 8.210 nan 0.000 0.410 63 K N 0.291 120.774 120.400 0.139 0.000 2.097 63 K HA -0.181 4.142 4.320 0.005 0.000 0.205 63 K C 2.122 178.845 176.600 0.204 0.000 1.050 63 K CA 1.442 57.826 56.287 0.162 0.000 0.938 63 K CB -0.269 32.301 32.500 0.117 0.000 0.718 63 K HN 0.162 nan 8.250 nan 0.000 0.442 64 F N 2.180 122.183 119.950 0.089 0.000 2.069 64 F HA -0.232 4.292 4.527 -0.006 0.000 0.298 64 F C 2.219 178.081 175.800 0.103 0.000 1.113 64 F CA 1.524 59.581 58.000 0.095 0.000 1.214 64 F CB 0.098 39.157 39.000 0.098 0.000 0.978 64 F HN -0.114 nan 8.300 nan 0.000 0.474 65 R N -1.321 119.417 120.500 0.397 0.000 2.115 65 R HA -0.186 4.157 4.340 0.005 0.000 0.230 65 R C 2.088 178.445 176.300 0.095 0.000 1.111 65 R CA 1.384 57.612 56.100 0.214 0.000 0.976 65 R CB -0.864 29.526 30.300 0.150 0.000 0.870 65 R HN 0.418 nan 8.270 nan 0.000 0.445 66 H N 0.290 119.379 119.070 0.032 0.000 2.357 66 H HA -0.077 4.482 4.556 0.004 0.000 0.301 66 H C 1.939 177.247 175.328 -0.033 0.000 1.082 66 H CA 1.646 57.699 56.048 0.007 0.000 1.342 66 H CB -0.217 29.557 29.762 0.020 0.000 1.389 66 H HN 0.111 nan 8.280 nan 0.000 0.511 67 C N -0.359 118.877 119.300 -0.107 0.000 2.440 67 C HA -0.063 4.400 4.460 0.005 0.000 0.278 67 C C 2.982 177.847 174.990 -0.209 0.000 1.295 67 C CA 1.295 60.195 59.018 -0.196 0.000 1.738 67 C CB -0.852 26.783 27.740 -0.174 0.000 1.987 67 C HN 0.612 nan 8.230 nan 0.000 0.492 68 S N 0.979 116.561 115.700 -0.197 0.000 2.423 68 S HA -0.033 4.440 4.470 0.005 0.000 0.231 68 S C 1.682 176.197 174.600 -0.142 0.000 1.014 68 S CA 1.015 59.124 58.200 -0.152 0.000 0.965 68 S CB -0.288 62.853 63.200 -0.099 0.000 0.785 68 S HN 0.573 nan 8.310 nan 0.000 0.495 69 L N 0.757 121.887 121.223 -0.155 0.000 2.109 69 L HA 0.006 4.349 4.340 0.005 0.000 0.207 69 L C 2.099 178.879 176.870 -0.151 0.000 1.086 69 L CA 0.899 55.657 54.840 -0.136 0.000 0.760 69 L CB -0.390 41.614 42.059 -0.093 0.000 0.910 69 L HN 0.292 nan 8.230 nan 0.000 0.437 70 L N -1.000 120.095 121.223 -0.213 0.000 2.093 70 L HA -0.145 4.197 4.340 0.005 0.000 0.208 70 L C 2.803 179.598 176.870 -0.124 0.000 1.085 70 L CA 0.613 55.342 54.840 -0.185 0.000 0.755 70 L CB -0.485 41.430 42.059 -0.241 0.000 0.904 70 L HN 0.218 nan 8.230 nan 0.000 0.435 71 R N 0.508 120.937 120.500 -0.119 0.000 2.092 71 R HA -0.099 4.244 4.340 0.005 0.000 0.231 71 R C 1.925 178.186 176.300 -0.066 0.000 1.119 71 R CA 1.187 57.236 56.100 -0.085 0.000 0.970 71 R CB -0.594 29.656 30.300 -0.083 0.000 0.864 71 R HN 0.414 nan 8.270 nan 0.000 0.440 72 N N 0.599 119.257 118.700 -0.070 0.000 2.142 72 N HA -0.171 4.571 4.740 0.005 0.000 0.186 72 N C 1.854 177.332 175.510 -0.052 0.000 1.023 72 N CA 0.940 53.956 53.050 -0.057 0.000 0.852 72 N CB -0.249 38.201 38.487 -0.062 0.000 0.998 72 N HN 0.250 nan 8.380 nan 0.000 0.424 73 R N 1.370 121.834 120.500 -0.060 0.000 2.092 73 R HA -0.023 4.319 4.340 0.005 0.000 0.231 73 R C 2.292 178.570 176.300 -0.036 0.000 1.119 73 R CA 0.966 57.037 56.100 -0.048 0.000 0.970 73 R CB -0.015 30.248 30.300 -0.060 0.000 0.864 73 R HN 0.132 nan 8.270 nan 0.000 0.440 74 R N -0.144 120.330 120.500 -0.044 0.000 2.073 74 R HA -0.136 4.207 4.340 0.005 0.000 0.234 74 R C 2.128 178.422 176.300 -0.010 0.000 1.134 74 R CA 1.969 58.049 56.100 -0.033 0.000 0.952 74 R CB -0.462 29.813 30.300 -0.041 0.000 0.850 74 R HN 0.330 nan 8.270 nan 0.000 0.433 75 C N 0.021 119.313 119.300 -0.014 0.000 2.425 75 C HA -0.039 4.424 4.460 0.005 0.000 0.277 75 C C 2.651 177.661 174.990 0.034 0.000 1.280 75 C CA 1.228 60.248 59.018 0.003 0.000 1.744 75 C CB -0.829 26.895 27.740 -0.025 0.000 1.989 75 C HN 0.607 nan 8.230 nan 0.000 0.491 76 T N 0.973 115.536 114.554 0.014 0.000 2.701 76 T HA -0.129 4.224 4.350 0.005 0.000 0.263 76 T C 1.864 176.629 174.700 0.108 0.000 1.040 76 T CA 1.689 63.817 62.100 0.046 0.000 1.147 76 T CB -0.323 68.553 68.868 0.014 0.000 0.865 76 T HN 0.354 nan 8.240 nan 0.000 0.426 77 V N 1.817 121.768 119.914 0.060 0.000 2.343 77 V HA -0.149 3.974 4.120 0.005 0.000 0.247 77 V C 2.889 179.035 176.094 0.086 0.000 1.051 77 V CA 1.595 63.929 62.300 0.057 0.000 1.036 77 V CB -1.284 30.540 31.823 0.001 0.000 0.654 77 V HN 0.520 nan 8.190 nan 0.000 0.451 78 A N -0.467 122.402 122.820 0.081 0.000 1.883 78 A HA -0.289 4.034 4.320 0.005 0.000 0.217 78 A C 2.187 179.851 177.584 0.133 0.000 1.186 78 A CA 2.224 54.324 52.037 0.105 0.000 0.624 78 A CB -0.864 18.182 19.000 0.077 0.000 0.822 78 A HN 0.647 nan 8.150 nan 0.000 0.444 79 Y N 0.678 120.981 120.300 0.004 0.000 2.097 79 Y HA -0.212 4.341 4.550 0.005 0.000 0.282 79 Y C 1.943 177.827 175.900 -0.027 0.000 1.152 79 Y CA 2.125 60.208 58.100 -0.028 0.000 1.136 79 Y CB -0.385 38.033 38.460 -0.071 0.000 0.975 79 Y HN 0.213 nan 8.280 nan 0.000 0.498 80 L N -1.358 119.854 121.223 -0.018 0.000 2.093 80 L HA -0.204 4.139 4.340 0.005 0.000 0.208 80 L C 2.272 179.073 176.870 -0.115 0.000 1.085 80 L CA 1.460 56.240 54.840 -0.099 0.000 0.755 80 L CB -0.875 41.243 42.059 0.098 0.000 0.904 80 L HN 0.275 nan 8.230 nan 0.000 0.435 81 Y N 1.118 121.325 120.300 -0.155 0.000 2.163 81 Y HA -0.293 4.259 4.550 0.004 0.000 0.288 81 Y C 2.303 178.078 175.900 -0.208 0.000 1.136 81 Y CA 1.790 59.786 58.100 -0.173 0.000 1.147 81 Y CB -0.315 38.087 38.460 -0.097 0.000 0.987 81 Y HN 0.244 nan 8.280 nan 0.000 0.509 82 D N -0.599 119.696 120.400 -0.176 0.000 2.123 82 D HA -0.188 4.454 4.640 0.005 0.000 0.196 82 D C 2.205 178.308 176.300 -0.328 0.000 0.992 82 D CA 1.605 55.456 54.000 -0.249 0.000 0.833 82 D CB -0.074 40.648 40.800 -0.131 0.000 0.954 82 D HN 0.257 nan 8.370 nan 0.000 0.455 83 R N -0.375 119.905 120.500 -0.365 0.000 2.105 83 R HA -0.079 4.264 4.340 0.005 0.000 0.239 83 R C 2.483 178.567 176.300 -0.359 0.000 1.135 83 R CA 0.858 56.752 56.100 -0.343 0.000 0.967 83 R CB -0.308 29.762 30.300 -0.384 0.000 0.861 83 R HN 0.327 nan 8.270 nan 0.000 0.442 84 L N 0.510 121.430 121.223 -0.506 0.000 2.083 84 L HA -0.183 4.160 4.340 0.005 0.000 0.209 84 L C 2.324 178.800 176.870 -0.657 0.000 1.083 84 L CA 1.134 55.500 54.840 -0.789 0.000 0.752 84 L CB -0.412 40.988 42.059 -1.099 0.000 0.899 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 L N -0.624 120.260 121.223 -0.565 0.000 2.046 85 L HA -0.194 4.149 4.340 0.005 0.000 0.208 85 L C 2.803 179.544 176.870 -0.216 0.000 1.077 85 L CA 1.290 55.892 54.840 -0.396 0.000 0.747 85 L CB -0.477 41.341 42.059 -0.401 0.000 0.896 85 L HN 0.225 nan 8.230 nan 0.000 0.432 86 R N 0.002 120.384 120.500 -0.197 0.000 2.090 86 R HA -0.064 4.279 4.340 0.005 0.000 0.228 86 R C 2.270 178.547 176.300 -0.038 0.000 1.110 86 R CA 1.115 57.156 56.100 -0.098 0.000 0.973 86 R CB -0.290 29.949 30.300 -0.102 0.000 0.869 86 R HN 0.310 nan 8.270 nan 0.000 0.440 87 I N 0.679 121.203 120.570 -0.077 0.000 2.315 87 I HA -0.241 3.932 4.170 0.005 0.000 0.248 87 I C 2.793 179.045 176.117 0.226 0.000 1.117 87 I CA 0.869 62.193 61.300 0.040 0.000 1.404 87 I CB -0.237 37.770 38.000 0.012 0.000 1.071 87 I HN 0.112 nan 8.210 nan 0.000 0.419 88 R N 1.809 122.382 120.500 0.123 0.000 2.096 88 R HA -0.148 4.194 4.340 0.005 0.000 0.235 88 R C 2.169 178.642 176.300 0.290 0.000 1.127 88 R CA 1.815 57.994 56.100 0.131 0.000 0.968 88 R CB -0.410 29.865 30.300 -0.042 0.000 0.861 88 R HN 0.349 nan 8.270 nan 0.000 0.440 89 A N 1.369 124.314 122.820 0.209 0.000 1.972 89 A HA -0.089 4.234 4.320 0.005 0.000 0.219 89 A C 2.437 180.245 177.584 0.373 0.000 1.169 89 A CA 1.093 53.286 52.037 0.261 0.000 0.635 89 A CB -0.471 18.604 19.000 0.125 0.000 0.810 89 A HN 0.347 nan 8.150 nan 0.000 0.446 90 L N -1.047 120.378 121.223 0.337 0.000 2.079 90 L HA -0.214 4.129 4.340 0.005 0.000 0.210 90 L C 2.719 179.878 176.870 0.482 0.000 1.081 90 L CA 1.736 56.798 54.840 0.370 0.000 0.752 90 L CB -0.499 41.627 42.059 0.112 0.000 0.896 90 L HN 0.417 nan 8.230 nan 0.000 0.433 91 R N -0.053 120.790 120.500 0.572 0.000 2.096 91 R HA -0.185 4.157 4.340 0.005 0.000 0.235 91 R C 1.836 178.217 176.300 0.136 0.000 1.127 91 R CA 1.698 58.035 56.100 0.394 0.000 0.968 91 R CB -0.597 29.833 30.300 0.217 0.000 0.861 91 R HN 0.322 nan 8.270 nan 0.000 0.440 92 W N 0.228 121.673 121.300 0.242 0.000 2.576 92 W HA 0.183 4.845 4.660 0.005 0.000 0.270 92 W C 1.823 178.409 176.519 0.112 0.000 1.255 92 W CA 0.690 58.129 57.345 0.157 0.000 1.314 92 W CB 0.140 29.678 29.460 0.132 0.000 1.101 92 W HN 0.219 nan 8.180 nan 0.000 0.595 93 E N -1.771 118.628 120.200 0.331 0.000 2.216 93 E HA -0.067 4.286 4.350 0.005 0.000 0.192 93 E C 1.186 177.750 176.600 -0.061 0.000 0.973 93 E CA 0.913 57.385 56.400 0.119 0.000 0.851 93 E CB -0.126 29.637 29.700 0.104 0.000 0.804 93 E HN 0.302 nan 8.360 nan 0.000 0.477 94 Y N -0.377 119.985 120.300 0.104 0.000 2.462 94 Y HA 0.291 4.844 4.550 0.004 0.000 0.253 94 Y C 1.114 177.049 175.900 0.059 0.000 1.095 94 Y CA 0.433 58.570 58.100 0.062 0.000 1.283 94 Y CB 1.389 39.870 38.460 0.035 0.000 1.138 94 Y HN 0.081 nan 8.280 nan 0.000 0.522 95 G N -0.293 108.635 108.800 0.213 0.000 2.500 95 G HA2 -0.240 3.723 3.960 0.005 0.000 0.209 95 G HA3 -0.240 3.723 3.960 0.005 0.000 0.209 95 G C 0.764 175.765 174.900 0.167 0.000 1.283 95 G CA -0.142 45.028 45.100 0.116 0.000 0.960 95 G HN 0.004 nan 8.290 nan 0.000 0.528 96 S N -1.132 114.627 115.700 0.097 0.000 2.428 96 S HA 0.173 4.645 4.470 0.005 0.000 0.230 96 S C 1.079 175.803 174.600 0.206 0.000 1.014 96 S CA 1.445 59.719 58.200 0.124 0.000 0.957 96 S CB 0.012 63.227 63.200 0.024 0.000 0.784 96 S HN 1.058 nan 8.310 nan 0.000 0.499 97 V N 3.432 123.426 119.914 0.133 0.000 2.328 97 V HA 0.365 4.488 4.120 0.005 0.000 0.278 97 V C -0.243 175.870 176.094 0.032 0.000 1.021 97 V CA -0.521 61.828 62.300 0.081 0.000 0.838 97 V CB 0.939 32.786 31.823 0.040 0.000 0.999 97 V HN 0.254 nan 8.190 nan 0.000 0.447 98 L N 6.624 127.807 121.223 -0.066 0.000 2.418 98 L HA 0.466 4.809 4.340 0.005 0.000 0.265 98 L C -2.128 174.609 176.870 -0.221 0.000 1.143 98 L CA -1.641 53.073 54.840 -0.210 0.000 0.809 98 L CB 0.797 42.606 42.059 -0.417 0.000 1.124 98 L HN 0.388 nan 8.230 nan 0.000 0.456 99 P HA 0.194 nan 4.420 nan 0.000 0.274 99 P C -0.058 177.004 177.300 -0.397 0.000 1.246 99 P CA -0.539 62.404 63.100 -0.261 0.000 0.795 99 P CB 0.568 32.139 31.700 -0.215 0.000 1.006 100 N N 0.555 118.964 118.700 -0.484 0.000 2.120 100 N HA -0.171 4.572 4.740 0.005 0.000 0.188 100 N C 1.737 176.776 175.510 -0.786 0.000 1.024 100 N CA 1.711 54.206 53.050 -0.925 0.000 0.852 100 N CB -1.039 36.854 38.487 -0.989 0.000 1.003 100 N HN 0.424 nan 8.380 nan 0.000 0.424 101 A N 1.335 123.873 122.820 -0.470 0.000 1.927 101 A HA -0.164 4.159 4.320 0.005 0.000 0.220 101 A C 2.389 179.721 177.584 -0.421 0.000 1.185 101 A CA 1.342 53.147 52.037 -0.386 0.000 0.639 101 A CB -0.789 18.057 19.000 -0.257 0.000 0.820 101 A HN 0.250 nan 8.150 nan 0.000 0.451 102 L N -2.022 118.977 121.223 -0.372 0.000 2.084 102 L HA -0.053 4.289 4.340 0.005 0.000 0.202 102 L C 2.843 179.587 176.870 -0.211 0.000 1.074 102 L CA 1.085 55.749 54.840 -0.294 0.000 0.757 102 L CB -0.484 41.333 42.059 -0.405 0.000 0.918 102 L HN 0.285 nan 8.230 nan 0.000 0.444 103 R N -0.139 120.194 120.500 -0.279 0.000 2.091 103 R HA -0.156 4.187 4.340 0.005 0.000 0.238 103 R C 2.277 178.636 176.300 0.098 0.000 1.136 103 R CA 1.631 57.641 56.100 -0.149 0.000 0.959 103 R CB -0.414 29.766 30.300 -0.201 0.000 0.856 103 R HN 0.298 nan 8.270 nan 0.000 0.437 104 F N -1.087 118.807 119.950 -0.093 0.000 2.546 104 F HA -0.143 4.386 4.527 0.004 0.000 0.298 104 F C 1.677 177.536 175.800 0.098 0.000 1.120 104 F CA 0.561 58.540 58.000 -0.034 0.000 1.456 104 F CB 0.001 38.954 39.000 -0.078 0.000 1.088 104 F HN 0.278 nan 8.300 nan 0.000 0.572 105 H N -1.111 118.049 119.070 0.150 0.000 2.586 105 H HA 0.219 4.778 4.556 0.005 0.000 0.273 105 H C 0.406 175.797 175.328 0.105 0.000 0.997 105 H CA -0.455 55.657 56.048 0.107 0.000 1.177 105 H CB 0.466 30.263 29.762 0.058 0.000 1.471 105 H HN 0.121 nan 8.280 nan 0.000 0.538 106 M N 0.678 120.387 119.600 0.181 0.000 2.423 106 M HA 0.406 4.889 4.480 0.005 0.000 0.335 106 M C 0.152 176.459 176.300 0.012 0.000 1.177 106 M CA -0.724 54.632 55.300 0.092 0.000 1.038 106 M CB 1.862 34.472 32.600 0.017 0.000 1.641 106 M HN 0.038 nan 8.290 nan 0.000 0.455 107 A N 1.430 124.153 122.820 -0.161 0.000 2.346 107 A HA 0.584 4.907 4.320 0.005 0.000 0.252 107 A C 1.107 178.581 177.584 -0.183 0.000 1.089 107 A CA 0.160 51.964 52.037 -0.389 0.000 0.797 107 A CB 0.139 18.495 19.000 -1.073 0.000 1.047 107 A HN 1.027 nan 8.150 nan 0.000 0.494 108 A N 0.170 122.904 122.820 -0.143 0.000 1.972 108 A HA -0.088 4.235 4.320 0.005 0.000 0.219 108 A C 1.652 179.219 177.584 -0.028 0.000 1.169 108 A CA 2.120 54.125 52.037 -0.053 0.000 0.635 108 A CB -0.532 18.444 19.000 -0.040 0.000 0.810 108 A HN 0.839 nan 8.150 nan 0.000 0.446 109 E N 0.150 120.305 120.200 -0.075 0.000 2.208 109 E HA -0.093 4.260 4.350 0.005 0.000 0.193 109 E C 1.850 178.493 176.600 0.071 0.000 0.988 109 E CA 1.192 57.590 56.400 -0.003 0.000 0.828 109 E CB -0.179 29.500 29.700 -0.034 0.000 0.763 109 E HN 0.759 nan 8.360 nan 0.000 0.478 110 E N -0.255 119.952 120.200 0.011 0.000 2.072 110 E HA -0.144 4.209 4.350 0.005 0.000 0.190 110 E C 1.833 178.562 176.600 0.214 0.000 0.982 110 E CA 0.917 57.374 56.400 0.095 0.000 0.803 110 E CB -0.081 29.623 29.700 0.007 0.000 0.755 110 E HN 0.153 nan 8.360 nan 0.000 0.453 111 M N 1.334 121.014 119.600 0.133 0.000 2.159 111 M HA -0.159 4.324 4.480 0.005 0.000 0.263 111 M C 1.892 178.347 176.300 0.258 0.000 1.063 111 M CA 1.595 56.999 55.300 0.172 0.000 1.110 111 M CB -0.030 32.621 32.600 0.085 0.000 1.374 111 M HN -0.016 nan 8.290 nan 0.000 0.411 112 E N -1.665 118.652 120.200 0.195 0.000 2.106 112 E HA -0.248 4.105 4.350 0.005 0.000 0.192 112 E C 1.912 178.637 176.600 0.209 0.000 0.984 112 E CA 1.332 57.832 56.400 0.167 0.000 0.806 112 E CB -0.459 29.311 29.700 0.116 0.000 0.750 112 E HN 0.710 nan 8.360 nan 0.000 0.458 113 W N 0.280 121.644 121.300 0.106 0.000 2.358 113 W HA -0.230 4.433 4.660 0.006 0.000 0.303 113 W C 1.887 178.503 176.519 0.162 0.000 1.208 113 W CA 1.761 59.173 57.345 0.111 0.000 1.274 113 W CB -0.491 29.024 29.460 0.092 0.000 1.138 113 W HN 0.163 nan 8.180 nan 0.000 0.515 114 F N 1.956 122.125 119.950 0.365 0.000 2.126 114 F HA -0.275 4.254 4.527 0.004 0.000 0.299 114 F C 2.064 177.910 175.800 0.076 0.000 1.096 114 F CA 2.336 60.486 58.000 0.249 0.000 1.255 114 F CB -0.770 38.373 39.000 0.237 0.000 0.997 114 F HN -0.182 nan 8.300 nan 0.000 0.479 115 N N 0.625 119.398 118.700 0.121 0.000 2.270 115 N HA -0.149 4.594 4.740 0.005 0.000 0.181 115 N C 1.422 176.838 175.510 -0.156 0.000 1.016 115 N CA 1.023 54.051 53.050 -0.036 0.000 0.870 115 N CB -0.607 37.926 38.487 0.076 0.000 0.979 115 N HN 0.343 nan 8.380 nan 0.000 0.431 116 N N 0.448 119.052 118.700 -0.160 0.000 2.142 116 N HA -0.143 4.600 4.740 0.005 0.000 0.186 116 N C 1.661 176.982 175.510 -0.316 0.000 1.023 116 N CA 0.573 53.493 53.050 -0.215 0.000 0.852 116 N CB -0.582 37.773 38.487 -0.220 0.000 0.998 116 N HN 0.334 nan 8.380 nan 0.000 0.424 117 Y N 2.274 122.213 120.300 -0.603 0.000 2.114 117 Y HA -0.212 4.341 4.550 0.005 0.000 0.284 117 Y C 2.453 178.079 175.900 -0.457 0.000 1.143 117 Y CA 1.993 59.714 58.100 -0.631 0.000 1.135 117 Y CB -0.304 37.630 38.460 -0.876 0.000 0.980 117 Y HN -0.012 nan 8.280 nan 0.000 0.499 118 K N 0.380 120.459 120.400 -0.535 0.000 2.103 118 K HA -0.274 4.049 4.320 0.005 0.000 0.207 118 K C 2.442 178.798 176.600 -0.407 0.000 1.048 118 K CA 1.817 57.770 56.287 -0.556 0.000 0.930 118 K CB -0.349 31.778 32.500 -0.622 0.000 0.716 118 K HN 0.363 nan 8.250 nan 0.000 0.444 119 R N 0.174 120.484 120.500 -0.316 0.000 2.073 119 R HA -0.029 4.314 4.340 0.005 0.000 0.229 119 R C 2.121 178.287 176.300 -0.224 0.000 1.120 119 R CA 1.669 57.637 56.100 -0.220 0.000 0.967 119 R CB -0.106 30.097 30.300 -0.161 0.000 0.862 119 R HN 0.149 nan 8.270 nan 0.000 0.436 120 S N 1.026 116.559 115.700 -0.278 0.000 2.383 120 S HA -0.127 4.345 4.470 0.005 0.000 0.227 120 S C 1.658 176.114 174.600 -0.240 0.000 1.026 120 S CA 0.992 59.049 58.200 -0.238 0.000 0.981 120 S CB -0.222 62.823 63.200 -0.259 0.000 0.818 120 S HN 0.265 nan 8.310 nan 0.000 0.472 121 L N 1.987 122.968 121.223 -0.402 0.000 2.056 121 L HA 0.072 4.414 4.340 0.005 0.000 0.207 121 L C 2.350 179.121 176.870 -0.164 0.000 1.078 121 L CA 1.820 56.467 54.840 -0.323 0.000 0.749 121 L CB -1.073 40.648 42.059 -0.563 0.000 0.901 121 L HN 0.231 nan 8.230 nan 0.000 0.433 122 A N -1.555 121.141 122.820 -0.207 0.000 1.908 122 A HA -0.216 4.106 4.320 0.005 0.000 0.218 122 A C 2.266 179.792 177.584 -0.098 0.000 1.181 122 A CA 2.373 54.322 52.037 -0.148 0.000 0.627 122 A CB -1.208 17.702 19.000 -0.150 0.000 0.818 122 A HN 0.520 nan 8.150 nan 0.000 0.445 123 T N -1.722 112.782 114.554 -0.084 0.000 2.777 123 T HA -0.129 4.224 4.350 0.005 0.000 0.266 123 T C 1.793 176.480 174.700 -0.021 0.000 1.040 123 T CA 1.551 63.619 62.100 -0.053 0.000 1.141 123 T CB -0.421 68.420 68.868 -0.046 0.000 0.868 123 T HN 0.571 nan 8.240 nan 0.000 0.444 124 Y N 1.960 122.198 120.300 -0.103 0.000 2.097 124 Y HA -0.157 4.396 4.550 0.005 0.000 0.282 124 Y C 2.301 178.168 175.900 -0.056 0.000 1.152 124 Y CA 1.400 59.458 58.100 -0.071 0.000 1.136 124 Y CB -0.530 37.889 38.460 -0.069 0.000 0.975 124 Y HN 0.115 nan 8.280 nan 0.000 0.498 125 M N -0.190 119.328 119.600 -0.136 0.000 2.149 125 M HA -0.247 4.236 4.480 0.005 0.000 0.261 125 M C 2.116 178.299 176.300 -0.195 0.000 1.064 125 M CA 1.798 56.980 55.300 -0.197 0.000 1.102 125 M CB -0.358 32.196 32.600 -0.077 0.000 1.369 125 M HN 0.230 nan 8.290 nan 0.000 0.408 126 R N -0.120 120.293 120.500 -0.146 0.000 2.189 126 R HA -0.029 4.314 4.340 0.005 0.000 0.218 126 R C 2.125 178.348 176.300 -0.129 0.000 1.074 126 R CA 1.529 57.559 56.100 -0.117 0.000 0.991 126 R CB -0.317 29.931 30.300 -0.087 0.000 0.883 126 R HN 0.430 nan 8.270 nan 0.000 0.457 127 S N -0.109 115.490 115.700 -0.169 0.000 2.593 127 S HA 0.108 4.581 4.470 0.005 0.000 0.217 127 S C 1.682 176.166 174.600 -0.193 0.000 0.966 127 S CA -0.075 58.033 58.200 -0.153 0.000 0.914 127 S CB -0.050 63.076 63.200 -0.124 0.000 0.776 127 S HN 0.131 nan 8.310 nan 0.000 0.523 128 L N 1.086 122.160 121.223 -0.248 0.000 2.004 128 L HA 0.286 4.629 4.340 0.005 0.000 0.205 128 L C 1.700 178.494 176.870 -0.127 0.000 1.089 128 L CA 0.756 55.459 54.840 -0.228 0.000 0.756 128 L CB -1.015 40.882 42.059 -0.270 0.000 0.900 128 L HN 0.494 nan 8.230 nan 0.000 0.440 129 G N -0.013 108.726 108.800 -0.103 0.000 2.356 129 G HA2 0.403 4.366 3.960 0.005 0.000 0.300 129 G HA3 0.403 4.366 3.960 0.005 0.000 0.300 129 G C 0.257 175.122 174.900 -0.058 0.000 1.107 129 G CA -0.126 44.934 45.100 -0.067 0.000 0.960 129 G HN 0.332 nan 8.290 nan 0.000 0.418 130 G N 2.640 111.412 108.800 -0.047 0.000 2.573 130 G HA2 0.050 4.013 3.960 0.005 0.000 0.274 130 G HA3 0.050 4.013 3.960 0.005 0.000 0.274 130 G C 0.261 175.139 174.900 -0.038 0.000 0.575 130 G CA 0.620 45.696 45.100 -0.040 0.000 1.076 130 G HN 0.966 nan 8.290 nan 0.000 0.264 131 D N 0.864 121.240 120.400 -0.039 0.000 2.704 131 D HA -0.147 4.496 4.640 0.005 0.000 0.232 131 D C 0.865 177.143 176.300 -0.037 0.000 1.183 131 D CA 1.808 55.787 54.000 -0.036 0.000 0.647 131 D CB -0.434 40.349 40.800 -0.028 0.000 1.013 131 D HN 0.835 nan 8.370 nan 0.000 0.415 132 E N -1.565 118.608 120.200 -0.045 0.000 1.555 132 E HA 0.227 4.580 4.350 0.005 0.000 0.232 132 E C 0.838 177.404 176.600 -0.057 0.000 1.063 132 E CA 1.267 57.640 56.400 -0.045 0.000 1.393 132 E CB -0.125 29.552 29.700 -0.037 0.000 4.318 132 E HN 0.603 nan 8.360 nan 0.000 0.821 133 G N 0.352 109.111 108.800 -0.068 0.000 2.693 133 G HA2 -0.033 3.930 3.960 0.005 0.000 0.226 133 G HA3 -0.033 3.930 3.960 0.005 0.000 0.226 133 G C -1.076 173.778 174.900 -0.076 0.000 1.354 133 G CA -0.233 44.812 45.100 -0.091 0.000 0.873 133 G HN 0.897 nan 8.290 nan 0.000 0.562 134 L N -0.487 120.685 121.223 -0.085 0.000 2.516 134 L HA 0.664 5.007 4.340 0.005 0.000 0.267 134 L C -0.932 175.913 176.870 -0.042 0.000 0.957 134 L CA -0.659 54.149 54.840 -0.053 0.000 0.860 134 L CB 2.053 44.087 42.059 -0.042 0.000 1.265 134 L HN 0.763 nan 8.230 nan 0.000 0.403 135 D N 5.090 125.473 120.400 -0.029 0.000 2.402 135 D HA 0.170 4.813 4.640 0.005 0.000 0.235 135 D C 1.247 177.558 176.300 0.018 0.000 1.226 135 D CA -0.122 53.863 54.000 -0.025 0.000 0.918 135 D CB 0.525 41.304 40.800 -0.036 0.000 1.043 135 D HN 0.623 nan 8.370 nan 0.000 0.506 136 I N 1.053 121.660 120.570 0.062 0.000 3.646 136 I HA 0.025 4.198 4.170 0.005 0.000 0.301 136 I C 1.249 177.507 176.117 0.235 0.000 1.276 136 I CA 0.171 61.563 61.300 0.153 0.000 1.254 136 I CB -0.365 37.772 38.000 0.228 0.000 1.020 136 I HN 0.174 nan 8.210 nan 0.000 0.473 137 T N -2.769 111.840 114.554 0.091 0.000 3.081 137 T HA 0.144 4.496 4.350 0.005 0.000 0.255 137 T C 0.975 175.742 174.700 0.112 0.000 1.113 137 T CA 0.059 62.209 62.100 0.084 0.000 1.082 137 T CB -0.028 68.720 68.868 -0.199 0.000 0.939 137 T HN 0.313 nan 8.240 nan 0.000 0.506 138 Q N 1.136 120.981 119.800 0.076 0.000 2.180 138 Q HA 0.328 4.671 4.340 0.005 0.000 0.241 138 Q C -0.273 175.769 176.000 0.072 0.000 0.970 138 Q CA -0.425 55.412 55.803 0.057 0.000 0.919 138 Q CB 0.520 29.273 28.738 0.026 0.000 1.222 138 Q HN 0.245 nan 8.270 nan 0.000 0.482 139 D N 0.589 121.021 120.400 0.052 0.000 2.705 139 D HA -0.150 4.493 4.640 0.005 0.000 0.240 139 D C 0.585 176.921 176.300 0.061 0.000 1.137 139 D CA 0.369 54.398 54.000 0.048 0.000 0.677 139 D CB -0.300 40.525 40.800 0.042 0.000 1.049 139 D HN 0.401 nan 8.370 nan 0.000 0.427 140 M N -0.817 118.823 119.600 0.066 0.000 2.419 140 M HA -0.018 4.465 4.480 0.005 0.000 0.264 140 M C 0.786 177.111 176.300 0.042 0.000 1.082 140 M CA 1.351 56.693 55.300 0.071 0.000 1.119 140 M CB -0.110 32.539 32.600 0.081 0.000 1.398 140 M HN 0.036 nan 8.290 nan 0.000 0.453 141 K N 0.607 121.026 120.400 0.032 0.000 2.375 141 K HA 0.463 4.786 4.320 0.005 0.000 0.249 141 K C -2.309 174.302 176.600 0.018 0.000 0.942 141 K CA -1.637 54.662 56.287 0.021 0.000 0.806 141 K CB 1.507 34.016 32.500 0.015 0.000 1.227 141 K HN -0.054 nan 8.250 nan 0.000 0.430 142 P HA 0.145 nan 4.420 nan 0.000 0.270 142 P C -2.518 174.788 177.300 0.010 0.000 1.223 142 P CA -0.974 62.133 63.100 0.012 0.000 0.785 142 P CB -0.556 31.149 31.700 0.009 0.000 0.923 143 P HA -0.053 nan 4.420 nan 0.000 0.261 143 P C -0.482 176.821 177.300 0.006 0.000 1.165 143 P CA 0.427 63.532 63.100 0.007 0.000 0.759 143 P CB 0.342 32.046 31.700 0.006 0.000 0.772 144 K N 0.000 120.403 120.400 0.005 0.000 2.780 144 K HA 0.000 4.323 4.320 0.005 0.000 0.191 144 K CA 0.000 56.289 56.287 0.004 0.000 0.838 144 K CB 0.000 32.502 32.500 0.003 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543