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 1f33_1_G DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.102 62.100 0.004 0.000 1.349 12 T CB 0.000 68.869 68.868 0.002 0.000 0.612 13 N N 4.734 123.439 118.700 0.008 0.000 2.577 13 N HA 0.473 5.211 4.740 -0.003 0.000 0.275 13 N C -0.216 175.303 175.510 0.015 0.000 1.091 13 N CA -0.591 52.467 53.050 0.012 0.000 0.843 13 N CB 0.854 39.349 38.487 0.014 0.000 1.295 13 N HN 0.658 nan 8.380 nan 0.000 0.530 14 L N 2.387 123.618 121.223 0.014 0.000 2.628 14 L HA -0.072 4.266 4.340 -0.003 0.000 0.292 14 L C 0.120 177.007 176.870 0.029 0.000 1.250 14 L CA 0.147 54.995 54.840 0.013 0.000 0.892 14 L CB -0.023 42.041 42.059 0.008 0.000 1.138 14 L HN 0.373 nan 8.230 nan 0.000 0.502 15 L N 3.646 124.882 121.223 0.021 0.000 2.439 15 L HA 0.207 4.546 4.340 -0.003 0.000 0.261 15 L C -0.045 176.858 176.870 0.055 0.000 1.153 15 L CA 0.242 55.108 54.840 0.044 0.000 0.808 15 L CB 0.153 42.228 42.059 0.026 0.000 1.126 15 L HN 0.277 nan 8.230 nan 0.000 0.460 16 Y N 0.822 121.120 120.300 -0.004 0.000 2.411 16 Y HA 0.405 4.953 4.550 -0.003 0.000 0.333 16 Y C 0.225 176.122 175.900 -0.005 0.000 1.186 16 Y CA 0.473 58.570 58.100 -0.004 0.000 1.381 16 Y CB 0.884 39.342 38.460 -0.004 0.000 1.273 16 Y HN 0.618 nan 8.280 nan 0.000 0.546 17 T N 5.922 119.798 114.554 -1.130 0.000 3.159 17 T HA 0.268 4.616 4.350 -0.003 0.000 0.343 17 T C 0.151 174.351 174.700 -0.833 0.000 1.364 17 T CA -0.805 60.809 62.100 -0.810 0.000 1.102 17 T CB 0.980 69.646 68.868 -0.336 0.000 1.263 17 T HN 0.848 nan 8.240 nan 0.000 0.477 18 R N 1.986 122.171 120.500 -0.524 0.000 2.341 18 R HA 0.020 4.359 4.340 -0.003 0.000 0.213 18 R C 0.993 177.195 176.300 -0.162 0.000 1.082 18 R CA 0.153 56.108 56.100 -0.242 0.000 1.017 18 R CB -0.118 30.136 30.300 -0.077 0.000 0.860 18 R HN 0.449 nan 8.270 nan 0.000 0.473 19 N N 2.712 121.303 118.700 -0.181 0.000 2.440 19 N HA -0.094 4.645 4.740 -0.003 0.000 0.265 19 N C -0.539 174.911 175.510 -0.099 0.000 1.239 19 N CA 0.356 53.338 53.050 -0.114 0.000 0.909 19 N CB 0.787 39.209 38.487 -0.108 0.000 1.066 19 N HN 0.124 nan 8.380 nan 0.000 0.474 20 D N 2.924 123.288 120.400 -0.061 0.000 2.889 20 D HA 0.062 4.700 4.640 -0.003 0.000 0.243 20 D C -0.196 176.085 176.300 -0.032 0.000 1.270 20 D CA -0.405 53.570 54.000 -0.041 0.000 0.838 20 D CB -0.302 40.484 40.800 -0.022 0.000 1.040 20 D HN 0.012 nan 8.370 nan 0.000 0.480 21 V N 1.345 121.236 119.914 -0.039 0.000 2.583 21 V HA 0.187 4.305 4.120 -0.003 0.000 0.287 21 V C 1.006 177.085 176.094 -0.024 0.000 1.051 21 V CA -0.811 61.471 62.300 -0.030 0.000 1.010 21 V CB 1.132 32.934 31.823 -0.034 0.000 0.988 21 V HN 0.530 nan 8.190 nan 0.000 0.478 22 S N 2.401 118.092 115.700 -0.017 0.000 2.561 22 S HA -0.054 4.414 4.470 -0.003 0.000 0.294 22 S C 0.691 175.284 174.600 -0.011 0.000 1.294 22 S CA -0.086 58.108 58.200 -0.011 0.000 1.055 22 S CB 0.218 63.413 63.200 -0.008 0.000 0.819 22 S HN 0.756 nan 8.310 nan 0.000 0.503 23 D N 2.192 122.589 120.400 -0.005 0.000 2.182 23 D HA -0.098 4.540 4.640 -0.003 0.000 0.201 23 D C 2.010 178.306 176.300 -0.006 0.000 0.986 23 D CA 1.560 55.557 54.000 -0.004 0.000 0.847 23 D CB -0.341 40.462 40.800 0.005 0.000 0.942 23 D HN 0.605 nan 8.370 nan 0.000 0.467 24 S N 0.186 115.883 115.700 -0.005 0.000 2.354 24 S HA -0.238 4.230 4.470 -0.003 0.000 0.219 24 S C 1.822 176.417 174.600 -0.010 0.000 1.035 24 S CA 1.347 59.543 58.200 -0.006 0.000 1.037 24 S CB -0.185 63.011 63.200 -0.006 0.000 0.956 24 S HN 0.236 nan 8.310 nan 0.000 0.428 25 E N 0.593 120.786 120.200 -0.012 0.000 2.106 25 E HA -0.123 4.225 4.350 -0.003 0.000 0.192 25 E C 2.353 178.941 176.600 -0.019 0.000 0.984 25 E CA 0.961 57.351 56.400 -0.016 0.000 0.806 25 E CB -0.108 29.581 29.700 -0.018 0.000 0.750 25 E HN 0.518 nan 8.360 nan 0.000 0.458 26 K N 1.056 121.444 120.400 -0.020 0.000 2.001 26 K HA -0.190 4.128 4.320 -0.003 0.000 0.214 26 K C 2.121 178.709 176.600 -0.020 0.000 1.050 26 K CA 1.438 57.711 56.287 -0.023 0.000 0.934 26 K CB -0.110 32.375 32.500 -0.025 0.000 0.718 26 K HN -0.010 nan 8.250 nan 0.000 0.443 27 K N 0.141 120.532 120.400 -0.014 0.000 2.148 27 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 27 K C 2.172 178.764 176.600 -0.013 0.000 1.050 27 K CA 1.019 57.299 56.287 -0.012 0.000 0.942 27 K CB -0.053 32.443 32.500 -0.007 0.000 0.724 27 K HN 0.161 nan 8.250 nan 0.000 0.446 28 A N 0.990 123.802 122.820 -0.014 0.000 1.873 28 A HA -0.119 4.199 4.320 -0.003 0.000 0.215 28 A C 2.238 179.811 177.584 -0.018 0.000 1.186 28 A CA 1.801 53.830 52.037 -0.014 0.000 0.616 28 A CB -0.844 18.148 19.000 -0.013 0.000 0.823 28 A HN 0.193 nan 8.150 nan 0.000 0.442 29 T N -0.196 114.345 114.554 -0.022 0.000 2.708 29 T HA -0.115 4.233 4.350 -0.003 0.000 0.266 29 T C 1.875 176.557 174.700 -0.030 0.000 1.037 29 T CA 1.559 63.642 62.100 -0.028 0.000 1.146 29 T CB -0.464 68.385 68.868 -0.031 0.000 0.865 29 T HN 0.122 nan 8.240 nan 0.000 0.435 30 V N 1.440 121.338 119.914 -0.027 0.000 2.392 30 V HA -0.195 3.923 4.120 -0.003 0.000 0.249 30 V C 2.521 178.601 176.094 -0.024 0.000 1.059 30 V CA 1.805 64.089 62.300 -0.027 0.000 1.051 30 V CB -0.531 31.279 31.823 -0.022 0.000 0.658 30 V HN 0.551 nan 8.190 nan 0.000 0.455 31 E N -0.341 119.848 120.200 -0.019 0.000 2.072 31 E HA -0.218 4.130 4.350 -0.003 0.000 0.190 31 E C 2.189 178.778 176.600 -0.018 0.000 0.982 31 E CA 1.186 57.577 56.400 -0.015 0.000 0.803 31 E CB -0.073 29.620 29.700 -0.011 0.000 0.755 31 E HN 0.438 nan 8.360 nan 0.000 0.453 32 L N 1.137 122.346 121.223 -0.023 0.000 2.046 32 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 32 L C 2.088 178.934 176.870 -0.039 0.000 1.077 32 L CA 1.540 56.364 54.840 -0.026 0.000 0.747 32 L CB -0.549 41.492 42.059 -0.029 0.000 0.896 32 L HN 0.194 nan 8.230 nan 0.000 0.432 33 L N -0.504 120.690 121.223 -0.049 0.000 1.994 33 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 33 L C 2.401 179.232 176.870 -0.065 0.000 1.071 33 L CA 1.447 56.244 54.840 -0.072 0.000 0.745 33 L CB -0.859 41.158 42.059 -0.070 0.000 0.892 33 L HN 0.359 nan 8.230 nan 0.000 0.431 34 N N 0.059 118.734 118.700 -0.041 0.000 2.272 34 N HA -0.219 4.519 4.740 -0.003 0.000 0.185 34 N C 1.928 177.429 175.510 -0.015 0.000 1.014 34 N CA 1.146 54.179 53.050 -0.027 0.000 0.870 34 N CB -0.189 38.289 38.487 -0.016 0.000 0.975 34 N HN 0.296 nan 8.380 nan 0.000 0.433 35 R N 0.749 121.242 120.500 -0.013 0.000 2.092 35 R HA -0.049 4.289 4.340 -0.003 0.000 0.231 35 R C 1.891 178.203 176.300 0.020 0.000 1.119 35 R CA 1.075 57.178 56.100 0.005 0.000 0.970 35 R CB 0.173 30.475 30.300 0.003 0.000 0.864 35 R HN 0.185 nan 8.270 nan 0.000 0.440 36 Q N -0.123 119.671 119.800 -0.009 0.000 2.083 36 Q HA -0.082 4.256 4.340 -0.003 0.000 0.198 36 Q C 2.260 178.264 176.000 0.007 0.000 0.969 36 Q CA 1.205 57.008 55.803 -0.000 0.000 0.838 36 Q CB -0.274 28.366 28.738 -0.164 0.000 0.900 36 Q HN 0.221 nan 8.270 nan 0.000 0.436 37 V N 1.731 121.606 119.914 -0.066 0.000 2.282 37 V HA -0.286 3.832 4.120 -0.003 0.000 0.249 37 V C 2.388 178.520 176.094 0.064 0.000 1.057 37 V CA 1.716 63.998 62.300 -0.030 0.000 1.032 37 V CB -0.636 31.164 31.823 -0.039 0.000 0.645 37 V HN 0.277 nan 8.190 nan 0.000 0.447 38 I N -0.571 120.031 120.570 0.053 0.000 2.163 38 I HA -0.345 3.824 4.170 -0.003 0.000 0.243 38 I C 2.658 178.825 176.117 0.084 0.000 1.085 38 I CA 2.074 63.409 61.300 0.058 0.000 1.347 38 I CB -0.425 37.599 38.000 0.039 0.000 1.044 38 I HN 0.395 nan 8.210 nan 0.000 0.408 39 Q N 0.516 120.386 119.800 0.117 0.000 2.050 39 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 39 Q C 2.250 178.317 176.000 0.112 0.000 0.980 39 Q CA 1.932 57.801 55.803 0.111 0.000 0.840 39 Q CB -0.052 28.773 28.738 0.146 0.000 0.898 39 Q HN 0.333 nan 8.270 nan 0.000 0.424 40 F N 0.422 120.339 119.950 -0.055 0.000 2.146 40 F HA -0.139 4.387 4.527 -0.003 0.000 0.298 40 F C 2.061 177.833 175.800 -0.047 0.000 1.096 40 F CA 0.890 58.854 58.000 -0.061 0.000 1.275 40 F CB -0.295 38.685 39.000 -0.034 0.000 1.008 40 F HN 0.104 nan 8.300 nan 0.000 0.480 41 I N -0.244 120.425 120.570 0.165 0.000 2.208 41 I HA -0.314 3.854 4.170 -0.003 0.000 0.245 41 I C 2.193 178.328 176.117 0.031 0.000 1.097 41 I CA 1.849 63.199 61.300 0.083 0.000 1.363 41 I CB -0.466 37.574 38.000 0.066 0.000 1.051 41 I HN 0.083 nan 8.210 nan 0.000 0.413 42 D N 0.909 121.323 120.400 0.023 0.000 2.117 42 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 42 D C 2.016 178.286 176.300 -0.051 0.000 0.982 42 D CA 0.983 54.983 54.000 -0.001 0.000 0.828 42 D CB -0.003 40.804 40.800 0.011 0.000 0.967 42 D HN 0.116 nan 8.370 nan 0.000 0.464 43 L N 0.363 121.521 121.223 -0.110 0.000 2.083 43 L HA -0.120 4.218 4.340 -0.003 0.000 0.209 43 L C 2.314 179.082 176.870 -0.170 0.000 1.083 43 L CA 2.080 56.791 54.840 -0.214 0.000 0.752 43 L CB -0.847 40.942 42.059 -0.450 0.000 0.899 43 L HN 0.161 nan 8.230 nan 0.000 0.433 44 S N -1.187 114.446 115.700 -0.113 0.000 2.368 44 S HA -0.170 4.299 4.470 -0.003 0.000 0.224 44 S C 2.044 176.574 174.600 -0.116 0.000 1.029 44 S CA 1.321 59.472 58.200 -0.083 0.000 0.988 44 S CB -0.921 62.264 63.200 -0.024 0.000 0.838 44 S HN 0.480 nan 8.310 nan 0.000 0.462 45 L N 0.725 121.898 121.223 -0.084 0.000 2.046 45 L HA -0.009 4.329 4.340 -0.003 0.000 0.208 45 L C 2.676 179.453 176.870 -0.155 0.000 1.077 45 L CA 1.371 56.160 54.840 -0.085 0.000 0.747 45 L CB -0.614 41.440 42.059 -0.010 0.000 0.896 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 I N -0.533 119.944 120.570 -0.155 0.000 2.286 46 I HA -0.276 3.892 4.170 -0.003 0.000 0.248 46 I C 2.498 178.397 176.117 -0.363 0.000 1.115 46 I CA 1.425 62.559 61.300 -0.277 0.000 1.392 46 I CB -0.463 37.417 38.000 -0.200 0.000 1.065 46 I HN 0.274 nan 8.210 nan 0.000 0.418 47 T N 0.568 114.993 114.554 -0.214 0.000 2.720 47 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 47 T C 1.983 176.467 174.700 -0.359 0.000 1.037 47 T CA 1.159 63.155 62.100 -0.174 0.000 1.144 47 T CB -0.102 68.735 68.868 -0.051 0.000 0.864 47 T HN 0.167 nan 8.240 nan 0.000 0.444 48 K N 0.819 120.915 120.400 -0.506 0.000 2.097 48 K HA 0.042 4.360 4.320 -0.003 0.000 0.205 48 K C 2.520 178.574 176.600 -0.909 0.000 1.050 48 K CA 0.716 56.450 56.287 -0.922 0.000 0.938 48 K CB -0.295 31.499 32.500 -1.176 0.000 0.718 48 K HN 0.292 nan 8.250 nan 0.000 0.442 49 Q N 0.363 119.880 119.800 -0.472 0.000 2.030 49 Q HA -0.102 4.236 4.340 -0.003 0.000 0.204 49 Q C 2.029 177.984 176.000 -0.076 0.000 0.986 49 Q CA 1.813 57.565 55.803 -0.085 0.000 0.843 49 Q CB -0.222 28.455 28.738 -0.102 0.000 0.904 49 Q HN 0.273 nan 8.270 nan 0.000 0.420 50 A N -0.251 122.387 122.820 -0.303 0.000 1.873 50 A HA -0.230 4.088 4.320 -0.003 0.000 0.215 50 A C 1.916 179.296 177.584 -0.341 0.000 1.186 50 A CA 1.943 53.758 52.037 -0.370 0.000 0.616 50 A CB -0.981 17.894 19.000 -0.209 0.000 0.823 50 A HN 0.600 nan 8.150 nan 0.000 0.442 51 H N -1.630 117.232 119.070 -0.346 0.000 2.289 51 H HA -0.230 4.325 4.556 -0.003 0.000 0.296 51 H C 1.831 177.207 175.328 0.080 0.000 1.091 51 H CA 2.557 58.447 56.048 -0.263 0.000 1.274 51 H CB -0.266 29.174 29.762 -0.537 0.000 1.364 51 H HN 0.610 nan 8.280 nan 0.000 0.490 52 W N 0.616 121.927 121.300 0.019 0.000 2.388 52 W HA -0.002 4.656 4.660 -0.003 0.000 0.294 52 W C 1.085 177.638 176.519 0.056 0.000 1.212 52 W CA 0.747 58.112 57.345 0.033 0.000 1.271 52 W CB -0.511 29.008 29.460 0.098 0.000 1.126 52 W HN 0.381 nan 8.180 nan 0.000 0.535 53 N N 0.336 119.211 118.700 0.291 0.000 2.251 53 N HA 0.063 4.801 4.740 -0.003 0.000 0.217 53 N C 0.383 176.079 175.510 0.310 0.000 1.124 53 N CA 0.175 53.410 53.050 0.307 0.000 0.843 53 N CB 0.002 38.718 38.487 0.382 0.000 1.024 53 N HN 0.206 nan 8.380 nan 0.000 0.501 54 M N -0.361 119.331 119.600 0.154 0.000 2.342 54 M HA 0.515 4.993 4.480 -0.003 0.000 0.332 54 M C -0.365 176.078 176.300 0.239 0.000 1.166 54 M CA -0.269 55.179 55.300 0.247 0.000 1.086 54 M CB 1.545 34.237 32.600 0.153 0.000 1.541 54 M HN -0.239 nan 8.290 nan 0.000 0.462 55 R N 0.614 121.232 120.500 0.196 0.000 2.680 55 R HA 0.853 5.191 4.340 -0.003 0.000 0.269 55 R C -0.675 175.669 176.300 0.073 0.000 1.026 55 R CA -0.299 55.790 56.100 -0.019 0.000 0.889 55 R CB 2.420 32.665 30.300 -0.091 0.000 1.241 55 R HN 1.166 nan 8.270 nan 0.000 0.463 56 G N 0.423 109.236 108.800 0.021 0.000 2.362 56 G HA2 0.222 4.180 3.960 -0.003 0.000 0.517 56 G HA3 0.222 4.180 3.960 -0.003 0.000 0.517 56 G C -1.183 173.770 174.900 0.088 0.000 1.256 56 G CA -0.587 44.546 45.100 0.054 0.000 1.027 56 G HN 0.757 nan 8.290 nan 0.000 0.491 57 A N -0.171 122.687 122.820 0.064 0.000 2.540 57 A HA 0.484 4.802 4.320 -0.003 0.000 0.239 57 A C 1.308 178.933 177.584 0.068 0.000 1.061 57 A CA 1.750 53.819 52.037 0.054 0.000 0.758 57 A CB -0.226 18.793 19.000 0.031 0.000 0.991 57 A HN 2.586 nan 8.150 nan 0.000 0.502 58 N N 0.069 118.801 118.700 0.053 0.000 2.747 58 N HA -0.239 4.499 4.740 -0.003 0.000 0.249 58 N C -0.016 175.513 175.510 0.032 0.000 1.107 58 N CA 1.428 54.490 53.050 0.019 0.000 0.707 58 N CB -1.867 36.609 38.487 -0.019 0.000 1.054 58 N HN 0.790 nan 8.380 nan 0.000 0.555 59 F N 0.455 120.383 119.950 -0.036 0.000 2.039 59 F HA -0.051 4.475 4.527 -0.002 0.000 0.294 59 F C 2.108 177.888 175.800 -0.033 0.000 1.130 59 F CA 1.721 59.697 58.000 -0.040 0.000 1.189 59 F CB -0.556 38.406 39.000 -0.063 0.000 0.983 59 F HN 0.178 nan 8.300 nan 0.000 0.471 60 I N 1.306 121.623 120.570 -0.421 0.000 2.151 60 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 60 I C 2.444 178.357 176.117 -0.339 0.000 1.080 60 I CA 1.850 62.846 61.300 -0.507 0.000 1.339 60 I CB -1.191 36.754 38.000 -0.093 0.000 1.039 60 I HN 0.297 nan 8.210 nan 0.000 0.409 61 A N -0.631 122.057 122.820 -0.221 0.000 1.902 61 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 61 A C 2.395 179.824 177.584 -0.258 0.000 1.181 61 A CA 2.160 54.074 52.037 -0.204 0.000 0.623 61 A CB -1.245 17.655 19.000 -0.167 0.000 0.818 61 A HN 0.332 nan 8.150 nan 0.000 0.443 62 V N -0.565 119.194 119.914 -0.259 0.000 2.358 62 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 62 V C 2.444 178.360 176.094 -0.295 0.000 1.047 62 V CA 2.429 64.569 62.300 -0.267 0.000 1.035 62 V CB -0.970 30.748 31.823 -0.175 0.000 0.658 62 V HN 0.854 nan 8.190 nan 0.000 0.452 63 H N 0.942 119.720 119.070 -0.487 0.000 2.289 63 H HA -0.200 4.355 4.556 -0.003 0.000 0.296 63 H C 2.267 177.467 175.328 -0.212 0.000 1.091 63 H CA 2.501 58.263 56.048 -0.477 0.000 1.274 63 H CB -0.009 29.137 29.762 -1.025 0.000 1.364 63 H HN 0.542 nan 8.280 nan 0.000 0.490 64 E N -0.167 119.869 120.200 -0.273 0.000 2.072 64 E HA -0.169 4.179 4.350 -0.003 0.000 0.190 64 E C 2.432 178.815 176.600 -0.362 0.000 0.982 64 E CA 0.937 57.176 56.400 -0.268 0.000 0.803 64 E CB -0.151 29.450 29.700 -0.165 0.000 0.755 64 E HN 0.538 nan 8.360 nan 0.000 0.453 65 M N 1.102 120.453 119.600 -0.415 0.000 2.082 65 M HA -0.235 4.243 4.480 -0.003 0.000 0.258 65 M C 2.134 177.834 176.300 -1.000 0.000 1.069 65 M CA 1.624 56.556 55.300 -0.613 0.000 1.102 65 M CB -0.108 32.131 32.600 -0.602 0.000 1.336 65 M HN 0.110 nan 8.290 nan 0.000 0.404 66 L N 0.047 120.763 121.223 -0.845 0.000 2.042 66 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 66 L C 2.130 178.614 176.870 -0.643 0.000 1.076 66 L CA 1.853 56.212 54.840 -0.801 0.000 0.749 66 L CB -0.986 40.804 42.059 -0.448 0.000 0.893 66 L HN 0.418 nan 8.230 nan 0.000 0.432 67 D N -0.025 119.990 120.400 -0.642 0.000 2.149 67 D HA -0.154 4.485 4.640 -0.003 0.000 0.198 67 D C 2.146 178.228 176.300 -0.365 0.000 0.990 67 D CA 1.343 54.979 54.000 -0.606 0.000 0.839 67 D CB -0.040 40.419 40.800 -0.569 0.000 0.948 67 D HN 0.234 nan 8.370 nan 0.000 0.460 68 G N -0.653 107.939 108.800 -0.347 0.000 2.418 68 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.217 68 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.217 68 G C 1.599 176.454 174.900 -0.075 0.000 1.158 68 G CA 0.356 45.346 45.100 -0.183 0.000 0.771 68 G HN 0.368 nan 8.290 nan 0.000 0.545 69 F N 0.432 120.123 119.950 -0.431 0.000 2.126 69 F HA -0.096 4.430 4.527 -0.003 0.000 0.299 69 F C 2.993 178.669 175.800 -0.207 0.000 1.096 69 F CA 0.829 58.467 58.000 -0.603 0.000 1.255 69 F CB -0.101 38.523 39.000 -0.627 0.000 0.997 69 F HN 0.038 nan 8.300 nan 0.000 0.479 70 R N 1.013 121.511 120.500 -0.002 0.000 2.096 70 R HA -0.158 4.180 4.340 -0.003 0.000 0.240 70 R C 1.967 178.275 176.300 0.013 0.000 1.139 70 R CA 2.202 58.282 56.100 -0.034 0.000 0.952 70 R CB -1.038 29.155 30.300 -0.179 0.000 0.854 70 R HN 0.166 nan 8.270 nan 0.000 0.436 71 T N 0.978 115.527 114.554 -0.008 0.000 2.684 71 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 71 T C 1.850 176.595 174.700 0.075 0.000 1.036 71 T CA 1.792 63.901 62.100 0.016 0.000 1.148 71 T CB -0.378 68.489 68.868 -0.002 0.000 0.863 71 T HN 0.472 nan 8.240 nan 0.000 0.436 72 A N 1.113 124.024 122.820 0.151 0.000 1.902 72 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 72 A C 2.210 179.997 177.584 0.339 0.000 1.181 72 A CA 1.132 53.319 52.037 0.250 0.000 0.623 72 A CB -0.800 18.511 19.000 0.519 0.000 0.818 72 A HN 0.330 nan 8.150 nan 0.000 0.443 73 L N -0.079 121.359 121.223 0.358 0.000 2.012 73 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 73 L C 2.410 179.473 176.870 0.321 0.000 1.073 73 L CA 1.579 56.643 54.840 0.374 0.000 0.748 73 L CB -0.732 41.439 42.059 0.188 0.000 0.891 73 L HN 0.422 nan 8.230 nan 0.000 0.431 74 I N -0.776 119.897 120.570 0.172 0.000 2.226 74 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 74 I C 2.016 178.175 176.117 0.070 0.000 1.100 74 I CA 1.163 62.527 61.300 0.107 0.000 1.374 74 I CB -0.355 37.677 38.000 0.053 0.000 1.057 74 I HN 0.294 nan 8.210 nan 0.000 0.413 75 D N -0.202 120.215 120.400 0.028 0.000 2.117 75 D HA -0.177 4.461 4.640 -0.003 0.000 0.198 75 D C 2.106 178.359 176.300 -0.079 0.000 0.982 75 D CA 1.258 55.221 54.000 -0.061 0.000 0.828 75 D CB -0.372 40.343 40.800 -0.142 0.000 0.967 75 D HN 0.409 nan 8.370 nan 0.000 0.464 76 H N 0.805 119.906 119.070 0.051 0.000 2.321 76 H HA -0.048 4.506 4.556 -0.003 0.000 0.300 76 H C 2.418 177.664 175.328 -0.137 0.000 1.087 76 H CA 0.512 56.546 56.048 -0.023 0.000 1.319 76 H CB -0.554 29.246 29.762 0.064 0.000 1.379 76 H HN 0.150 nan 8.280 nan 0.000 0.501 77 L N 1.032 122.285 121.223 0.051 0.000 1.990 77 L HA -0.235 4.103 4.340 -0.003 0.000 0.213 77 L C 1.827 178.664 176.870 -0.054 0.000 1.072 77 L CA 1.968 56.773 54.840 -0.058 0.000 0.755 77 L CB -0.254 41.865 42.059 0.099 0.000 0.889 77 L HN 0.079 nan 8.230 nan 0.000 0.432 78 D N -0.499 119.892 120.400 -0.015 0.000 2.149 78 D HA -0.168 4.470 4.640 -0.003 0.000 0.198 78 D C 2.149 178.425 176.300 -0.040 0.000 0.990 78 D CA 1.820 55.806 54.000 -0.023 0.000 0.839 78 D CB -0.291 40.500 40.800 -0.015 0.000 0.948 78 D HN 0.420 nan 8.370 nan 0.000 0.460 79 T N 0.636 115.163 114.554 -0.046 0.000 2.708 79 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 79 T C 2.118 176.780 174.700 -0.063 0.000 1.037 79 T CA 1.045 63.116 62.100 -0.048 0.000 1.146 79 T CB -0.149 68.697 68.868 -0.036 0.000 0.865 79 T HN 0.178 nan 8.240 nan 0.000 0.435 80 M N 0.911 120.452 119.600 -0.098 0.000 2.132 80 M HA -0.012 4.466 4.480 -0.003 0.000 0.263 80 M C 2.878 179.125 176.300 -0.087 0.000 1.065 80 M CA 1.488 56.715 55.300 -0.121 0.000 1.122 80 M CB -0.533 31.940 32.600 -0.212 0.000 1.365 80 M HN 0.297 nan 8.290 nan 0.000 0.411 81 A N 0.646 123.421 122.820 -0.075 0.000 1.883 81 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 81 A C 1.945 179.504 177.584 -0.041 0.000 1.186 81 A CA 1.887 53.894 52.037 -0.050 0.000 0.624 81 A CB -0.758 18.221 19.000 -0.035 0.000 0.822 81 A HN 0.547 nan 8.150 nan 0.000 0.444 82 E N -1.098 119.078 120.200 -0.040 0.000 2.110 82 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 82 E C 2.286 178.863 176.600 -0.038 0.000 0.988 82 E CA 1.216 57.595 56.400 -0.034 0.000 0.804 82 E CB -0.131 29.550 29.700 -0.032 0.000 0.745 82 E HN 0.451 nan 8.360 nan 0.000 0.458 83 R N 1.276 121.749 120.500 -0.045 0.000 2.081 83 R HA -0.086 4.252 4.340 -0.003 0.000 0.235 83 R C 1.995 178.269 176.300 -0.044 0.000 1.131 83 R CA 1.652 57.725 56.100 -0.045 0.000 0.960 83 R CB -0.738 29.531 30.300 -0.051 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N -0.261 122.532 122.820 -0.045 0.000 1.865 84 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 84 A C 2.342 179.905 177.584 -0.035 0.000 1.191 84 A CA 1.916 53.929 52.037 -0.040 0.000 0.623 84 A CB -0.888 18.089 19.000 -0.039 0.000 0.826 84 A HN 0.178 nan 8.150 nan 0.000 0.444 85 V N -0.116 119.779 119.914 -0.032 0.000 2.407 85 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 85 V C 2.613 178.686 176.094 -0.035 0.000 1.055 85 V CA 2.288 64.571 62.300 -0.028 0.000 1.049 85 V CB -0.946 30.863 31.823 -0.024 0.000 0.662 85 V HN 0.646 nan 8.190 nan 0.000 0.455 86 Q N -0.464 119.313 119.800 -0.039 0.000 2.170 86 Q HA -0.086 4.253 4.340 -0.003 0.000 0.203 86 Q C 1.888 177.854 176.000 -0.056 0.000 0.976 86 Q CA 1.257 57.032 55.803 -0.047 0.000 0.858 86 Q CB -0.142 28.570 28.738 -0.044 0.000 0.907 86 Q HN 0.549 nan 8.270 nan 0.000 0.433 87 L N -0.850 120.343 121.223 -0.050 0.000 2.627 87 L HA 0.166 4.504 4.340 -0.003 0.000 0.232 87 L C 0.975 177.815 176.870 -0.051 0.000 1.150 87 L CA 0.347 55.156 54.840 -0.052 0.000 0.917 87 L CB -0.057 41.977 42.059 -0.043 0.000 1.104 87 L HN 0.425 nan 8.230 nan 0.000 0.445 88 G N -0.451 108.319 108.800 -0.049 0.000 2.176 88 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.253 88 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.253 88 G C 0.551 175.438 174.900 -0.022 0.000 0.979 88 G CA -0.136 44.940 45.100 -0.039 0.000 0.641 88 G HN 0.514 nan 8.290 nan 0.000 0.530 89 G N -1.312 107.475 108.800 -0.022 0.000 2.525 89 G HA2 0.631 4.589 3.960 -0.003 0.000 0.287 89 G HA3 0.631 4.589 3.960 -0.003 0.000 0.287 89 G C -0.414 174.479 174.900 -0.013 0.000 1.350 89 G CA 0.079 45.170 45.100 -0.016 0.000 1.039 89 G HN 0.989 nan 8.290 nan 0.000 0.513 90 V N 0.493 120.401 119.914 -0.010 0.000 2.407 90 V HA 0.586 4.705 4.120 -0.003 0.000 0.291 90 V C 0.509 176.598 176.094 -0.009 0.000 1.018 90 V CA -0.825 61.471 62.300 -0.007 0.000 0.842 90 V CB 0.994 32.816 31.823 -0.002 0.000 0.996 90 V HN 1.038 nan 8.190 nan 0.000 0.426 91 A N 6.465 129.278 122.820 -0.011 0.000 2.450 91 A HA 0.685 5.003 4.320 -0.003 0.000 0.255 91 A C -0.414 177.167 177.584 -0.005 0.000 1.096 91 A CA -0.035 51.994 52.037 -0.012 0.000 0.778 91 A CB 0.034 19.025 19.000 -0.015 0.000 1.031 91 A HN 0.816 nan 8.150 nan 0.000 0.494 92 L N 2.990 124.211 121.223 -0.004 0.000 2.298 92 L HA 0.597 4.935 4.340 -0.003 0.000 0.284 92 L C 0.982 177.857 176.870 0.008 0.000 1.013 92 L CA -0.083 54.759 54.840 0.003 0.000 0.824 92 L CB 1.845 43.907 42.059 0.004 0.000 1.221 92 L HN 0.876 nan 8.230 nan 0.000 0.418 93 G N 0.559 109.366 108.800 0.012 0.000 4.385 93 G HA2 0.072 4.030 3.960 -0.003 0.000 0.283 93 G HA3 0.072 4.030 3.960 -0.003 0.000 0.283 93 G C 0.330 175.243 174.900 0.022 0.000 1.020 93 G CA 0.002 45.113 45.100 0.018 0.000 0.790 93 G HN 0.514 nan 8.290 nan 0.000 0.420 94 T N -2.616 111.950 114.554 0.020 0.000 2.898 94 T HA 0.294 4.642 4.350 -0.003 0.000 0.301 94 T C 1.544 176.260 174.700 0.026 0.000 1.049 94 T CA 0.680 62.793 62.100 0.022 0.000 1.095 94 T CB 1.842 70.722 68.868 0.019 0.000 0.976 94 T HN -0.046 nan 8.240 nan 0.000 0.539 95 T N 1.108 115.680 114.554 0.029 0.000 2.699 95 T HA -0.204 4.145 4.350 -0.003 0.000 0.268 95 T C 2.027 176.745 174.700 0.030 0.000 1.036 95 T CA 1.987 64.107 62.100 0.033 0.000 1.147 95 T CB -0.527 68.362 68.868 0.036 0.000 0.862 95 T HN 0.737 nan 8.240 nan 0.000 0.446 96 Q N 0.531 120.346 119.800 0.026 0.000 2.084 96 Q HA -0.048 4.290 4.340 -0.003 0.000 0.202 96 Q C 2.483 178.497 176.000 0.023 0.000 0.978 96 Q CA 1.349 57.167 55.803 0.024 0.000 0.844 96 Q CB -1.250 27.500 28.738 0.020 0.000 0.898 96 Q HN 0.513 nan 8.270 nan 0.000 0.426 97 V N 1.770 121.697 119.914 0.022 0.000 2.358 97 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 97 V C 2.514 178.622 176.094 0.024 0.000 1.047 97 V CA 1.220 63.532 62.300 0.020 0.000 1.035 97 V CB -0.506 31.328 31.823 0.018 0.000 0.658 97 V HN 0.230 nan 8.190 nan 0.000 0.452 98 I N 0.833 121.419 120.570 0.027 0.000 2.142 98 I HA -0.253 3.915 4.170 -0.003 0.000 0.240 98 I C 2.495 178.631 176.117 0.032 0.000 1.078 98 I CA 1.890 63.209 61.300 0.031 0.000 1.343 98 I CB -1.660 36.361 38.000 0.035 0.000 1.046 98 I HN 0.479 nan 8.210 nan 0.000 0.405 99 N N 1.204 119.924 118.700 0.033 0.000 2.149 99 N HA -0.210 4.528 4.740 -0.003 0.000 0.188 99 N C 1.933 177.461 175.510 0.029 0.000 1.019 99 N CA 2.287 55.357 53.050 0.034 0.000 0.857 99 N CB 0.128 38.635 38.487 0.034 0.000 0.997 99 N HN 0.461 nan 8.380 nan 0.000 0.426 100 S N -0.586 115.130 115.700 0.026 0.000 2.446 100 S HA 0.085 4.553 4.470 -0.003 0.000 0.225 100 S C 1.450 176.063 174.600 0.021 0.000 1.016 100 S CA 0.365 58.579 58.200 0.022 0.000 0.943 100 S CB 0.110 63.321 63.200 0.019 0.000 0.786 100 S HN 0.317 nan 8.310 nan 0.000 0.508 101 K N 0.818 121.232 120.400 0.022 0.000 2.373 101 K HA 0.168 4.486 4.320 -0.003 0.000 0.200 101 K C 0.500 177.114 176.600 0.024 0.000 1.054 101 K CA 0.099 56.398 56.287 0.021 0.000 1.065 101 K CB 0.421 32.933 32.500 0.019 0.000 0.886 101 K HN 0.341 nan 8.250 nan 0.000 0.546 102 T N 3.692 118.263 114.554 0.027 0.000 2.902 102 T HA 0.066 4.414 4.350 -0.003 0.000 0.301 102 T C -1.581 173.135 174.700 0.027 0.000 1.012 102 T CA -1.120 60.998 62.100 0.029 0.000 1.151 102 T CB 0.751 69.638 68.868 0.032 0.000 0.946 102 T HN 0.040 nan 8.240 nan 0.000 0.542 103 P HA 0.225 nan 4.420 nan 0.000 0.255 103 P C -0.171 177.143 177.300 0.023 0.000 1.248 103 P CA 0.032 63.145 63.100 0.021 0.000 0.807 103 P CB 0.210 31.921 31.700 0.018 0.000 1.150 104 L N 0.728 121.967 121.223 0.027 0.000 2.275 104 L HA 0.344 4.683 4.340 -0.003 0.000 0.288 104 L C 0.867 177.770 176.870 0.054 0.000 1.046 104 L CA -0.943 53.921 54.840 0.039 0.000 0.805 104 L CB 1.277 43.357 42.059 0.035 0.000 1.193 104 L HN -0.134 nan 8.230 nan 0.000 0.426 105 K N 2.569 123.003 120.400 0.057 0.000 2.472 105 K HA 0.010 4.329 4.320 -0.003 0.000 0.280 105 K C 0.399 177.046 176.600 0.078 0.000 1.028 105 K CA -0.063 56.256 56.287 0.053 0.000 1.045 105 K CB 0.677 33.199 32.500 0.037 0.000 0.902 105 K HN 0.595 nan 8.250 nan 0.000 0.478 106 S N 3.745 119.486 115.700 0.068 0.000 2.715 106 S HA -0.187 4.282 4.470 -0.003 0.000 0.318 106 S C -0.609 174.060 174.600 0.115 0.000 1.242 106 S CA -0.092 58.163 58.200 0.093 0.000 1.044 106 S CB -0.003 63.236 63.200 0.064 0.000 0.760 106 S HN 0.466 nan 8.310 nan 0.000 0.501 107 Y N 6.982 127.310 120.300 0.046 0.000 2.335 107 Y HA 0.371 4.919 4.550 -0.003 0.000 0.331 107 Y C -1.649 174.279 175.900 0.048 0.000 1.094 107 Y CA -1.997 56.136 58.100 0.056 0.000 1.253 107 Y CB 0.644 39.152 38.460 0.080 0.000 1.203 107 Y HN 0.543 nan 8.280 nan 0.000 0.508 108 P HA -0.008 nan 4.420 nan 0.000 0.263 108 P C -0.281 176.982 177.300 -0.060 0.000 1.195 108 P CA 0.470 63.422 63.100 -0.246 0.000 0.762 108 P CB 0.783 32.249 31.700 -0.390 0.000 0.799 109 L N 2.350 123.584 121.223 0.018 0.000 2.685 109 L HA 0.134 4.472 4.340 -0.003 0.000 0.233 109 L C 1.111 177.980 176.870 -0.002 0.000 1.173 109 L CA 0.247 55.136 54.840 0.082 0.000 0.961 109 L CB -0.372 41.746 42.059 0.099 0.000 1.217 109 L HN 0.411 nan 8.230 nan 0.000 0.478 110 D N 0.261 120.603 120.400 -0.095 0.000 2.520 110 D HA 0.088 4.726 4.640 -0.003 0.000 0.223 110 D C 0.551 176.675 176.300 -0.294 0.000 1.186 110 D CA -0.180 53.735 54.000 -0.141 0.000 0.821 110 D CB 0.235 41.001 40.800 -0.057 0.000 1.072 110 D HN 0.359 nan 8.370 nan 0.000 0.518 111 I N -2.196 118.144 120.570 -0.385 0.000 2.797 111 I HA 0.428 4.596 4.170 -0.003 0.000 0.310 111 I C 0.383 176.150 176.117 -0.584 0.000 0.990 111 I CA -0.620 60.423 61.300 -0.428 0.000 1.228 111 I CB 1.396 39.107 38.000 -0.483 0.000 1.406 111 I HN -0.228 nan 8.210 nan 0.000 0.534 112 H N 1.177 120.239 119.070 -0.015 0.000 3.051 112 H HA 0.150 4.704 4.556 -0.003 0.000 0.218 112 H C 0.041 175.497 175.328 0.212 0.000 0.898 112 H CA -0.236 55.923 56.048 0.184 0.000 0.989 112 H CB -0.013 29.814 29.762 0.109 0.000 1.343 112 H HN 0.702 nan 8.280 nan 0.000 0.499 113 N N 1.651 120.472 118.700 0.201 0.000 2.353 113 N HA -0.068 4.670 4.740 -0.003 0.000 0.248 113 N C 1.457 177.100 175.510 0.221 0.000 1.240 113 N CA 0.233 53.378 53.050 0.159 0.000 0.862 113 N CB 1.108 39.641 38.487 0.077 0.000 1.086 113 N HN -0.149 nan 8.380 nan 0.000 0.453 114 V N 2.345 122.384 119.914 0.208 0.000 2.287 114 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 114 V C 2.211 178.403 176.094 0.163 0.000 1.053 114 V CA 1.617 64.044 62.300 0.212 0.000 1.027 114 V CB -0.648 31.267 31.823 0.152 0.000 0.646 114 V HN 0.736 nan 8.190 nan 0.000 0.447 115 Q N -0.338 119.524 119.800 0.102 0.000 2.135 115 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 115 Q C 2.048 178.086 176.000 0.064 0.000 0.981 115 Q CA 1.672 57.517 55.803 0.069 0.000 0.856 115 Q CB -0.579 28.185 28.738 0.044 0.000 0.902 115 Q HN 0.656 nan 8.270 nan 0.000 0.425 116 D N -0.189 120.235 120.400 0.041 0.000 2.084 116 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 116 D C 1.901 178.197 176.300 -0.006 0.000 0.990 116 D CA 1.021 55.003 54.000 -0.030 0.000 0.826 116 D CB -0.328 40.399 40.800 -0.121 0.000 0.971 116 D HN 0.360 nan 8.370 nan 0.000 0.453 117 H N -0.055 119.072 119.070 0.095 0.000 2.352 117 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 117 H C 2.193 177.612 175.328 0.151 0.000 1.097 117 H CA 0.575 56.730 56.048 0.180 0.000 1.311 117 H CB -0.257 29.622 29.762 0.195 0.000 1.377 117 H HN 0.077 nan 8.280 nan 0.000 0.504 118 L N 1.382 122.734 121.223 0.215 0.000 2.012 118 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 118 L C 2.314 179.249 176.870 0.107 0.000 1.073 118 L CA 1.697 56.609 54.840 0.120 0.000 0.748 118 L CB -0.569 41.533 42.059 0.072 0.000 0.891 118 L HN 0.134 nan 8.230 nan 0.000 0.431 119 K N -1.107 119.348 120.400 0.091 0.000 2.057 119 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 119 K C 1.942 178.598 176.600 0.093 0.000 1.050 119 K CA 0.975 57.306 56.287 0.072 0.000 0.935 119 K CB -0.074 32.449 32.500 0.039 0.000 0.715 119 K HN 0.215 nan 8.250 nan 0.000 0.439 120 E N 1.015 121.279 120.200 0.106 0.000 2.110 120 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 120 E C 2.093 178.866 176.600 0.287 0.000 0.988 120 E CA 0.980 57.459 56.400 0.132 0.000 0.804 120 E CB -0.129 29.580 29.700 0.015 0.000 0.745 120 E HN 0.302 nan 8.360 nan 0.000 0.458 121 L N 0.371 121.787 121.223 0.322 0.000 2.027 121 L HA -0.123 4.216 4.340 -0.003 0.000 0.206 121 L C 2.577 179.604 176.870 0.261 0.000 1.074 121 L CA 1.038 56.064 54.840 0.311 0.000 0.745 121 L CB -0.586 41.573 42.059 0.167 0.000 0.898 121 L HN 0.052 nan 8.230 nan 0.000 0.433 122 A N 0.167 123.079 122.820 0.154 0.000 1.917 122 A HA -0.290 4.028 4.320 -0.003 0.000 0.219 122 A C 1.908 179.593 177.584 0.168 0.000 1.182 122 A CA 2.330 54.449 52.037 0.135 0.000 0.633 122 A CB -0.650 18.407 19.000 0.096 0.000 0.819 122 A HN 0.389 nan 8.150 nan 0.000 0.448 123 D N -0.635 119.854 120.400 0.149 0.000 2.084 123 D HA -0.130 4.508 4.640 -0.003 0.000 0.194 123 D C 2.239 178.619 176.300 0.134 0.000 0.990 123 D CA 1.188 55.260 54.000 0.121 0.000 0.826 123 D CB -0.322 40.534 40.800 0.093 0.000 0.971 123 D HN 0.288 nan 8.370 nan 0.000 0.453 124 R N -0.008 120.599 120.500 0.179 0.000 2.081 124 R HA -0.118 4.221 4.340 -0.003 0.000 0.235 124 R C 2.389 178.738 176.300 0.082 0.000 1.131 124 R CA 0.746 56.926 56.100 0.134 0.000 0.960 124 R CB -1.215 29.187 30.300 0.171 0.000 0.856 124 R HN 0.370 nan 8.270 nan 0.000 0.436 125 Y N 1.246 121.558 120.300 0.020 0.000 2.224 125 Y HA -0.136 4.412 4.550 -0.003 0.000 0.289 125 Y C 2.573 178.457 175.900 -0.028 0.000 1.146 125 Y CA 1.260 59.349 58.100 -0.018 0.000 1.182 125 Y CB -0.611 37.861 38.460 0.020 0.000 0.983 125 Y HN 0.125 nan 8.280 nan 0.000 0.524 126 A N 0.139 123.051 122.820 0.154 0.000 1.877 126 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 126 A C 2.285 179.887 177.584 0.031 0.000 1.186 126 A CA 1.856 53.943 52.037 0.083 0.000 0.620 126 A CB -1.067 17.983 19.000 0.083 0.000 0.822 126 A HN 0.460 nan 8.150 nan 0.000 0.443 127 I N -0.361 120.223 120.570 0.024 0.000 2.127 127 I HA -0.247 3.921 4.170 -0.003 0.000 0.241 127 I C 2.368 178.467 176.117 -0.030 0.000 1.075 127 I CA 1.515 62.816 61.300 0.002 0.000 1.334 127 I CB -0.403 37.601 38.000 0.007 0.000 1.040 127 I HN 0.175 nan 8.210 nan 0.000 0.405 128 V N 0.941 120.804 119.914 -0.085 0.000 2.358 128 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 128 V C 2.680 178.705 176.094 -0.115 0.000 1.047 128 V CA 1.849 64.064 62.300 -0.141 0.000 1.035 128 V CB -1.102 30.510 31.823 -0.351 0.000 0.658 128 V HN 0.485 nan 8.190 nan 0.000 0.452 129 A N 0.798 123.552 122.820 -0.109 0.000 1.858 129 A HA -0.241 4.077 4.320 -0.003 0.000 0.216 129 A C 2.101 179.661 177.584 -0.040 0.000 1.190 129 A CA 2.153 54.144 52.037 -0.078 0.000 0.617 129 A CB -0.749 18.230 19.000 -0.036 0.000 0.827 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N 0.197 118.885 118.700 -0.020 0.000 2.166 130 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 130 N C 1.501 177.006 175.510 -0.009 0.000 1.019 130 N CA 1.568 54.611 53.050 -0.012 0.000 0.856 130 N CB -0.473 38.013 38.487 -0.001 0.000 0.993 130 N HN 0.613 nan 8.380 nan 0.000 0.426 131 D N 0.896 121.293 120.400 -0.005 0.000 2.077 131 D HA -0.092 4.546 4.640 -0.003 0.000 0.196 131 D C 1.935 178.242 176.300 0.012 0.000 0.986 131 D CA 0.579 54.582 54.000 0.005 0.000 0.829 131 D CB -0.391 40.417 40.800 0.013 0.000 0.983 131 D HN -0.016 nan 8.370 nan 0.000 0.453 132 V N 0.693 120.626 119.914 0.030 0.000 2.490 132 V HA -0.185 3.933 4.120 -0.003 0.000 0.250 132 V C 2.648 178.742 176.094 -0.001 0.000 1.061 132 V CA 2.213 64.539 62.300 0.044 0.000 1.064 132 V CB -0.480 31.422 31.823 0.132 0.000 0.670 132 V HN 0.182 nan 8.190 nan 0.000 0.461 133 R N -0.324 120.166 120.500 -0.016 0.000 2.096 133 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 133 R C 2.314 178.599 176.300 -0.025 0.000 1.127 133 R CA 1.875 57.956 56.100 -0.031 0.000 0.968 133 R CB -0.141 30.137 30.300 -0.037 0.000 0.861 133 R HN 0.491 nan 8.270 nan 0.000 0.440 134 K N -0.441 119.949 120.400 -0.017 0.000 2.167 134 K HA 0.062 4.380 4.320 -0.003 0.000 0.203 134 K C 1.947 178.537 176.600 -0.016 0.000 1.052 134 K CA 0.939 57.216 56.287 -0.016 0.000 0.956 134 K CB 0.036 32.530 32.500 -0.011 0.000 0.735 134 K HN 0.174 nan 8.250 nan 0.000 0.451 135 A N 1.465 124.277 122.820 -0.014 0.000 2.024 135 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 135 A C 2.015 179.584 177.584 -0.025 0.000 1.164 135 A CA 1.247 53.274 52.037 -0.017 0.000 0.643 135 A CB -0.728 18.263 19.000 -0.016 0.000 0.806 135 A HN 0.193 nan 8.150 nan 0.000 0.451 136 I N -0.459 120.094 120.570 -0.029 0.000 2.127 136 I HA -0.253 3.915 4.170 -0.003 0.000 0.241 136 I C 2.680 178.780 176.117 -0.028 0.000 1.075 136 I CA 1.455 62.735 61.300 -0.033 0.000 1.334 136 I CB -0.722 37.256 38.000 -0.037 0.000 1.040 136 I HN 0.403 nan 8.210 nan 0.000 0.405 137 G N -0.315 108.470 108.800 -0.025 0.000 2.484 137 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 137 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 137 G C 1.528 176.416 174.900 -0.019 0.000 1.130 137 G CA 0.397 45.484 45.100 -0.022 0.000 0.784 137 G HN 0.465 nan 8.290 nan 0.000 0.543 138 E N 0.340 120.528 120.200 -0.019 0.000 2.358 138 E HA 0.262 4.610 4.350 -0.003 0.000 0.195 138 E C 1.261 177.849 176.600 -0.020 0.000 1.010 138 E CA -0.035 56.355 56.400 -0.017 0.000 0.856 138 E CB -0.017 29.674 29.700 -0.015 0.000 0.795 138 E HN 0.306 nan 8.360 nan 0.000 0.504 139 A N 1.277 124.083 122.820 -0.023 0.000 2.404 139 A HA 0.131 4.449 4.320 -0.003 0.000 0.273 139 A C 0.573 178.143 177.584 -0.023 0.000 1.144 139 A CA -0.337 51.684 52.037 -0.026 0.000 0.806 139 A CB 0.507 19.488 19.000 -0.032 0.000 1.080 139 A HN 0.164 nan 8.150 nan 0.000 0.509 140 K N 1.654 122.040 120.400 -0.022 0.000 2.044 140 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 140 K C 0.215 176.802 176.600 -0.021 0.000 1.049 140 K CA 0.929 57.204 56.287 -0.020 0.000 0.945 140 K CB -0.102 32.388 32.500 -0.018 0.000 0.724 140 K HN 0.781 nan 8.250 nan 0.000 0.440 141 D N 1.890 122.276 120.400 -0.024 0.000 2.382 141 D HA -0.055 4.583 4.640 -0.003 0.000 0.259 141 D C 0.437 176.721 176.300 -0.027 0.000 1.224 141 D CA 0.172 54.157 54.000 -0.026 0.000 0.894 141 D CB 0.536 41.319 40.800 -0.029 0.000 1.127 141 D HN 0.042 nan 8.370 nan 0.000 0.487 142 D N 3.423 123.808 120.400 -0.024 0.000 2.126 142 D HA -0.201 4.438 4.640 -0.003 0.000 0.190 142 D C 1.059 177.344 176.300 -0.026 0.000 1.001 142 D CA 1.206 55.192 54.000 -0.024 0.000 0.841 142 D CB 0.070 40.858 40.800 -0.021 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.094 120.478 120.400 -0.027 0.000 2.133 143 D HA -0.117 4.521 4.640 -0.003 0.000 0.195 143 D C 2.080 178.361 176.300 -0.033 0.000 0.997 143 D CA 1.245 55.228 54.000 -0.028 0.000 0.840 143 D CB -0.619 40.164 40.800 -0.029 0.000 0.947 143 D HN 0.183 nan 8.370 nan 0.000 0.452 144 T N 0.477 115.009 114.554 -0.036 0.000 2.777 144 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 144 T C 2.008 176.681 174.700 -0.045 0.000 1.040 144 T CA 1.425 63.499 62.100 -0.044 0.000 1.141 144 T CB -0.310 68.531 68.868 -0.044 0.000 0.868 144 T HN 0.214 nan 8.240 nan 0.000 0.444 145 A N 1.559 124.356 122.820 -0.038 0.000 1.908 145 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 145 A C 2.087 179.648 177.584 -0.038 0.000 1.181 145 A CA 2.150 54.165 52.037 -0.037 0.000 0.627 145 A CB -0.851 18.130 19.000 -0.031 0.000 0.818 145 A HN 0.509 nan 8.150 nan 0.000 0.445 146 D N -0.189 120.192 120.400 -0.033 0.000 2.084 146 D HA -0.133 4.505 4.640 -0.003 0.000 0.194 146 D C 1.764 178.048 176.300 -0.027 0.000 0.990 146 D CA 1.523 55.506 54.000 -0.028 0.000 0.826 146 D CB -0.230 40.557 40.800 -0.022 0.000 0.971 146 D HN 0.467 nan 8.370 nan 0.000 0.453 147 I N 0.125 120.677 120.570 -0.030 0.000 2.151 147 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 147 I C 2.363 178.450 176.117 -0.050 0.000 1.080 147 I CA 0.895 62.178 61.300 -0.028 0.000 1.339 147 I CB -0.299 37.674 38.000 -0.045 0.000 1.039 147 I HN 0.158 nan 8.210 nan 0.000 0.409 148 L N -0.198 120.981 121.223 -0.073 0.000 2.141 148 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 148 L C 2.587 179.406 176.870 -0.085 0.000 1.094 148 L CA 1.346 56.130 54.840 -0.092 0.000 0.763 148 L CB -0.924 41.089 42.059 -0.076 0.000 0.908 148 L HN 0.271 nan 8.230 nan 0.000 0.437 149 T N 0.002 114.517 114.554 -0.065 0.000 2.777 149 T HA -0.146 4.202 4.350 -0.003 0.000 0.266 149 T C 2.077 176.730 174.700 -0.079 0.000 1.040 149 T CA 1.283 63.344 62.100 -0.065 0.000 1.141 149 T CB -0.217 68.622 68.868 -0.048 0.000 0.868 149 T HN 0.438 nan 8.240 nan 0.000 0.444 150 A N 1.568 124.358 122.820 -0.050 0.000 1.877 150 A HA 0.118 4.436 4.320 -0.003 0.000 0.216 150 A C 2.653 180.150 177.584 -0.144 0.000 1.186 150 A CA 1.921 53.953 52.037 -0.009 0.000 0.620 150 A CB -1.163 17.895 19.000 0.097 0.000 0.822 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 A N -0.853 121.772 122.820 -0.325 0.000 1.873 151 A HA -0.095 4.223 4.320 -0.003 0.000 0.215 151 A C 2.501 179.844 177.584 -0.402 0.000 1.186 151 A CA 2.204 53.779 52.037 -0.770 0.000 0.616 151 A CB -1.061 17.686 19.000 -0.423 0.000 0.823 151 A HN 0.620 nan 8.150 nan 0.000 0.442 152 S N -0.658 114.916 115.700 -0.209 0.000 2.359 152 S HA -0.257 4.212 4.470 -0.003 0.000 0.224 152 S C 2.194 176.664 174.600 -0.217 0.000 1.035 152 S CA 1.867 59.970 58.200 -0.161 0.000 1.018 152 S CB -0.377 62.761 63.200 -0.103 0.000 0.876 152 S HN 0.558 nan 8.310 nan 0.000 0.448 153 R N 0.714 121.093 120.500 -0.202 0.000 2.113 153 R HA -0.119 4.219 4.340 -0.003 0.000 0.244 153 R C 1.859 177.974 176.300 -0.308 0.000 1.142 153 R CA 2.226 58.208 56.100 -0.197 0.000 0.953 153 R CB -0.443 29.777 30.300 -0.133 0.000 0.860 153 R HN 0.410 nan 8.270 nan 0.000 0.438 154 D N -0.436 119.707 120.400 -0.427 0.000 2.123 154 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 154 D C 1.823 177.383 176.300 -1.233 0.000 0.976 154 D CA 0.904 54.424 54.000 -0.801 0.000 0.831 154 D CB -0.058 40.361 40.800 -0.636 0.000 0.974 154 D HN 0.154 nan 8.370 nan 0.000 0.469 155 L N 0.775 121.552 121.223 -0.742 0.000 2.083 155 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 155 L C 1.744 178.440 176.870 -0.290 0.000 1.083 155 L CA 1.225 55.767 54.840 -0.497 0.000 0.752 155 L CB -0.129 41.743 42.059 -0.312 0.000 0.899 155 L HN -0.100 nan 8.230 nan 0.000 0.433 156 D N -0.673 119.574 120.400 -0.255 0.000 2.178 156 D HA -0.188 4.450 4.640 -0.003 0.000 0.202 156 D C 2.123 178.381 176.300 -0.070 0.000 0.974 156 D CA 0.881 54.808 54.000 -0.121 0.000 0.841 156 D CB 0.004 40.733 40.800 -0.119 0.000 0.953 156 D HN 0.233 nan 8.370 nan 0.000 0.478 157 K N -0.229 120.046 120.400 -0.208 0.000 2.057 157 K HA -0.118 4.201 4.320 -0.003 0.000 0.206 157 K C 1.811 178.370 176.600 -0.069 0.000 1.050 157 K CA 0.831 57.062 56.287 -0.094 0.000 0.935 157 K CB -0.077 32.260 32.500 -0.272 0.000 0.715 157 K HN -0.041 nan 8.250 nan 0.000 0.439 158 F N 1.418 121.135 119.950 -0.387 0.000 2.102 158 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 158 F C 2.222 177.877 175.800 -0.242 0.000 1.105 158 F CA 0.490 58.086 58.000 -0.674 0.000 1.239 158 F CB -1.314 37.050 39.000 -1.059 0.000 0.991 158 F HN 0.069 nan 8.300 nan 0.000 0.474 159 L N -0.184 121.113 121.223 0.124 0.000 2.013 159 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 159 L C 2.298 179.297 176.870 0.215 0.000 1.073 159 L CA 1.900 56.829 54.840 0.149 0.000 0.753 159 L CB -1.313 40.839 42.059 0.156 0.000 0.890 159 L HN 0.338 nan 8.230 nan 0.000 0.432 160 W N -0.421 120.921 121.300 0.069 0.000 2.338 160 W HA -0.272 4.387 4.660 -0.003 0.000 0.304 160 W C 2.222 178.914 176.519 0.289 0.000 1.212 160 W CA 1.616 59.039 57.345 0.131 0.000 1.264 160 W CB -0.791 28.722 29.460 0.089 0.000 1.142 160 W HN 0.187 nan 8.180 nan 0.000 0.512 161 F N 0.588 120.423 119.950 -0.191 0.000 2.134 161 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 161 F C 2.390 178.102 175.800 -0.147 0.000 1.097 161 F CA 1.434 59.243 58.000 -0.319 0.000 1.264 161 F CB -1.317 37.704 39.000 0.035 0.000 1.001 161 F HN -0.117 nan 8.300 nan 0.000 0.479 162 I N -0.233 120.437 120.570 0.166 0.000 2.113 162 I HA -0.300 3.868 4.170 -0.003 0.000 0.238 162 I C 2.310 178.440 176.117 0.021 0.000 1.070 162 I CA 1.523 62.853 61.300 0.050 0.000 1.332 162 I CB -0.607 37.378 38.000 -0.025 0.000 1.044 162 I HN 0.116 nan 8.210 nan 0.000 0.402 163 E N 0.604 120.840 120.200 0.060 0.000 2.097 163 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 163 E C 2.194 178.818 176.600 0.040 0.000 1.000 163 E CA 1.641 58.083 56.400 0.071 0.000 0.804 163 E CB -0.128 29.651 29.700 0.131 0.000 0.740 163 E HN 0.365 nan 8.360 nan 0.000 0.454 164 S N 0.822 116.517 115.700 -0.009 0.000 2.500 164 S HA -0.044 4.424 4.470 -0.003 0.000 0.239 164 S C 1.296 175.845 174.600 -0.086 0.000 0.989 164 S CA 0.434 58.598 58.200 -0.059 0.000 0.951 164 S CB -0.056 63.007 63.200 -0.228 0.000 0.759 164 S HN 0.252 nan 8.310 nan 0.000 0.523 165 N N 0.679 119.329 118.700 -0.084 0.000 2.299 165 N HA 0.222 4.960 4.740 -0.003 0.000 0.187 165 N C 0.044 175.535 175.510 -0.032 0.000 1.099 165 N CA 0.129 53.130 53.050 -0.082 0.000 0.867 165 N CB 0.321 38.744 38.487 -0.108 0.000 0.974 165 N HN 0.389 nan 8.380 nan 0.000 0.477 166 I N 2.090 122.656 120.570 -0.007 0.000 2.471 166 I HA 0.002 4.170 4.170 -0.003 0.000 0.286 166 I C 0.934 177.059 176.117 0.013 0.000 1.079 166 I CA -0.006 61.302 61.300 0.013 0.000 1.398 166 I CB 0.669 38.686 38.000 0.029 0.000 1.403 166 I HN -0.080 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440