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 2hpp_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.020 38.000 0.033 0.000 1.214 17 V N 6.407 126.357 119.914 0.060 0.000 2.455 17 V HA 0.243 4.363 4.120 -0.000 0.000 0.273 17 V C 0.725 176.854 176.094 0.057 0.000 1.045 17 V CA 0.131 62.463 62.300 0.054 0.000 0.976 17 V CB 0.679 32.534 31.823 0.053 0.000 0.993 17 V HN 0.884 nan 8.190 nan 0.000 0.475 18 E N 2.118 122.345 120.200 0.045 0.000 2.596 18 E HA -0.148 4.202 4.350 -0.000 0.000 0.272 18 E C 0.474 177.101 176.600 0.045 0.000 1.039 18 E CA 0.936 57.361 56.400 0.043 0.000 0.804 18 E CB -1.127 28.602 29.700 0.050 0.000 1.373 18 E HN 0.983 nan 8.360 nan 0.000 0.404 19 G N -0.559 108.261 108.800 0.034 0.000 2.642 19 G HA2 0.718 4.678 3.960 -0.000 0.000 0.291 19 G HA3 0.718 4.678 3.960 -0.000 0.000 0.291 19 G C -0.362 174.545 174.900 0.012 0.000 1.345 19 G CA 0.122 45.236 45.100 0.023 0.000 1.043 19 G HN 0.104 nan 8.290 nan 0.000 0.528 20 S N -0.296 115.404 115.700 0.000 0.000 2.569 20 S HA 0.393 4.863 4.470 -0.000 0.000 0.280 20 S C -1.451 173.140 174.600 -0.015 0.000 1.111 20 S CA -0.862 57.337 58.200 -0.002 0.000 0.887 20 S CB 1.928 65.131 63.200 0.004 0.000 1.095 20 S HN 0.611 nan 8.310 nan 0.000 0.476 21 D N 1.850 122.245 120.400 -0.007 0.000 2.458 21 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 21 D C 0.419 176.728 176.300 0.015 0.000 1.146 21 D CA 0.146 54.142 54.000 -0.007 0.000 0.877 21 D CB 0.542 41.349 40.800 0.012 0.000 1.176 21 D HN 0.670 nan 8.370 nan 0.000 0.461 22 A N 3.118 125.944 122.820 0.011 0.000 2.483 22 A HA 0.045 4.365 4.320 -0.000 0.000 0.238 22 A C 0.764 178.413 177.584 0.108 0.000 1.070 22 A CA -0.143 51.904 52.037 0.017 0.000 0.770 22 A CB 0.408 19.390 19.000 -0.030 0.000 1.008 22 A HN 0.553 nan 8.150 nan 0.000 0.497 23 E N -0.187 120.014 120.200 0.001 0.000 2.620 23 E HA 0.342 4.692 4.350 -0.000 0.000 0.255 23 E C -0.196 176.320 176.600 -0.141 0.000 1.346 23 E CA -0.329 56.045 56.400 -0.043 0.000 1.013 23 E CB 0.778 30.444 29.700 -0.057 0.000 1.131 23 E HN 0.664 nan 8.360 nan 0.000 0.608 24 I N -1.464 118.987 120.570 -0.200 0.000 2.378 24 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 24 I C 0.401 176.444 176.117 -0.124 0.000 0.992 24 I CA 0.166 61.290 61.300 -0.294 0.000 1.154 24 I CB 0.658 38.404 38.000 -0.423 0.000 1.315 24 I HN 0.677 nan 8.210 nan 0.000 0.448 25 G N 5.601 114.335 108.800 -0.110 0.000 2.141 25 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.231 25 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.231 25 G C 0.609 175.351 174.900 -0.263 0.000 0.984 25 G CA 0.467 45.489 45.100 -0.129 0.000 0.660 25 G HN 0.755 nan 8.290 nan 0.000 0.525 26 M N -0.034 119.406 119.600 -0.266 0.000 2.254 26 M HA 0.292 4.772 4.480 -0.000 0.000 0.265 26 M C 0.823 176.772 176.300 -0.585 0.000 1.066 26 M CA 1.928 57.037 55.300 -0.320 0.000 1.123 26 M CB 0.267 32.739 32.600 -0.214 0.000 1.388 26 M HN 0.162 nan 8.290 nan 0.000 0.425 27 S N 0.613 115.896 115.700 -0.695 0.000 2.312 27 S HA 0.342 4.812 4.470 -0.000 0.000 0.173 27 S C -2.152 171.781 174.600 -1.112 0.000 1.488 27 S CA -1.134 56.326 58.200 -1.233 0.000 1.239 27 S CB 1.238 63.970 63.200 -0.781 0.000 1.215 27 S HN 0.206 nan 8.310 nan 0.000 0.438 28 P HA 0.023 nan 4.420 nan 0.000 0.225 28 P C 1.079 178.174 177.300 -0.342 0.000 1.156 28 P CA 0.571 63.349 63.100 -0.536 0.000 0.787 28 P CB -0.146 31.351 31.700 -0.338 0.000 0.802 29 W N -0.077 121.210 121.300 -0.023 0.000 2.595 29 W HA 0.176 4.836 4.660 -0.000 0.000 0.257 29 W C 0.708 177.253 176.519 0.043 0.000 1.267 29 W CA -0.366 56.982 57.345 0.004 0.000 1.300 29 W CB -1.827 27.626 29.460 -0.012 0.000 1.120 29 W HN -0.090 nan 8.180 nan 0.000 0.618 30 Q N 1.920 121.700 119.800 -0.033 0.000 2.289 30 Q HA 0.287 4.627 4.340 -0.000 0.000 0.273 30 Q C -0.696 175.424 176.000 0.200 0.000 1.029 30 Q CA 0.124 55.989 55.803 0.103 0.000 0.896 30 Q CB 0.864 29.560 28.738 -0.070 0.000 1.182 30 Q HN 0.090 nan 8.270 nan 0.000 0.385 31 V N 5.216 125.293 119.914 0.271 0.000 2.881 31 V HA 0.491 4.611 4.120 -0.000 0.000 0.316 31 V C -0.329 175.985 176.094 0.367 0.000 1.070 31 V CA -0.892 61.579 62.300 0.285 0.000 0.976 31 V CB 2.005 33.967 31.823 0.232 0.000 1.038 31 V HN 0.911 nan 8.190 nan 0.000 0.446 32 M N 4.790 124.554 119.600 0.273 0.000 2.243 32 M HA 0.524 5.003 4.480 -0.000 0.000 0.324 32 M C -1.651 174.783 176.300 0.224 0.000 1.031 32 M CA -0.633 54.809 55.300 0.237 0.000 0.949 32 M CB 1.322 33.924 32.600 0.003 0.000 1.615 32 M HN 0.514 nan 8.290 nan 0.000 0.430 33 L N 6.295 127.661 121.223 0.239 0.000 2.324 33 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 33 L C -2.212 174.766 176.870 0.180 0.000 1.012 33 L CA -0.046 54.911 54.840 0.195 0.000 0.859 33 L CB 0.698 42.842 42.059 0.142 0.000 1.224 33 L HN 0.674 nan 8.230 nan 0.000 0.429 34 F N 5.069 125.017 119.950 -0.003 0.000 2.404 34 F HA 0.515 5.042 4.527 -0.000 0.000 0.354 34 F C 1.021 176.811 175.800 -0.017 0.000 1.122 34 F CA -0.371 57.614 58.000 -0.025 0.000 1.080 34 F CB 1.084 40.058 39.000 -0.043 0.000 1.131 34 F HN 0.625 nan 8.300 nan 0.000 0.471 35 R N 1.370 121.764 120.500 -0.176 0.000 2.615 35 R HA 0.506 4.846 4.340 -0.000 0.000 0.178 35 R C -0.056 176.244 176.300 0.000 0.000 0.958 35 R CA -0.459 55.603 56.100 -0.063 0.000 1.275 35 R CB -0.555 29.690 30.300 -0.092 0.000 1.207 35 R HN 0.490 nan 8.270 nan 0.000 0.535 36 S N 1.062 116.764 115.700 0.004 0.000 2.489 36 S HA 0.318 4.788 4.470 -0.000 0.000 0.277 36 S C -1.906 172.680 174.600 -0.023 0.000 1.230 36 S CA -1.443 56.752 58.200 -0.007 0.000 1.053 36 S CB 0.373 63.572 63.200 -0.001 0.000 0.955 36 S HN 0.479 nan 8.310 nan 0.000 0.488 37 P HA 0.019 nan 4.420 nan 0.000 0.261 37 P C -0.602 176.663 177.300 -0.058 0.000 1.173 37 P CA 0.159 63.235 63.100 -0.040 0.000 0.760 37 P CB 0.224 31.894 31.700 -0.050 0.000 0.783 38 Q N 2.689 122.477 119.800 -0.021 0.000 2.359 38 Q HA 0.065 4.405 4.340 -0.000 0.000 0.249 38 Q C 0.422 176.315 176.000 -0.177 0.000 1.181 38 Q CA 0.502 56.316 55.803 0.019 0.000 0.897 38 Q CB -0.071 28.768 28.738 0.168 0.000 1.424 38 Q HN 0.610 nan 8.270 nan 0.000 0.478 39 E N 0.990 120.911 120.200 -0.466 0.000 2.367 39 E HA 0.558 4.908 4.350 -0.000 0.000 0.273 39 E C -1.227 174.773 176.600 -1.001 0.000 0.903 39 E CA -1.078 54.989 56.400 -0.554 0.000 0.764 39 E CB 1.441 30.977 29.700 -0.274 0.000 1.252 39 E HN 0.313 nan 8.360 nan 0.000 0.446 40 L N 3.218 123.968 121.223 -0.788 0.000 2.290 40 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 40 L C -0.590 176.127 176.870 -0.256 0.000 1.078 40 L CA -0.139 54.344 54.840 -0.595 0.000 0.815 40 L CB 0.464 42.381 42.059 -0.237 0.000 1.162 40 L HN 0.842 nan 8.230 nan 0.000 0.435 41 L N 4.068 125.195 121.223 -0.159 0.000 2.467 41 L HA 0.393 4.733 4.340 -0.000 0.000 0.213 41 L C 0.488 177.372 176.870 0.022 0.000 1.053 41 L CA -0.069 54.737 54.840 -0.058 0.000 0.847 41 L CB 0.092 42.115 42.059 -0.060 0.000 1.075 41 L HN 0.608 nan 8.230 nan 0.000 0.479 42 c N -1.478 117.159 118.600 0.062 0.000 3.266 42 c HA 0.761 5.331 4.570 -0.000 0.000 0.369 42 c C 0.183 174.383 174.090 0.183 0.000 1.580 42 c CA -0.581 55.813 56.329 0.108 0.000 1.165 42 c CB 1.070 43.612 42.510 0.052 0.000 1.835 42 c HN 0.408 nan 8.230 nan 0.000 0.433 43 G N -0.504 108.414 108.800 0.196 0.000 3.013 43 G HA2 0.987 4.947 3.960 -0.000 0.000 0.278 43 G HA3 0.987 4.947 3.960 -0.000 0.000 0.278 43 G C -1.038 173.989 174.900 0.212 0.000 1.353 43 G CA 0.218 45.474 45.100 0.260 0.000 1.043 43 G HN 1.768 nan 8.290 nan 0.000 0.523 44 A N -1.281 121.680 122.820 0.235 0.000 2.410 44 A HA 0.802 5.122 4.320 -0.000 0.000 0.300 44 A C -0.677 177.052 177.584 0.241 0.000 1.077 44 A CA 0.026 52.192 52.037 0.215 0.000 0.610 44 A CB 0.667 19.784 19.000 0.196 0.000 1.371 44 A HN 1.767 nan 8.150 nan 0.000 0.510 45 S N -0.567 115.274 115.700 0.235 0.000 2.568 45 S HA 0.750 5.220 4.470 -0.000 0.000 0.293 45 S C -0.975 173.770 174.600 0.242 0.000 1.089 45 S CA -0.640 57.718 58.200 0.263 0.000 0.945 45 S CB 1.546 64.880 63.200 0.224 0.000 1.077 45 S HN 0.753 nan 8.310 nan 0.000 0.485 46 L N 2.687 124.064 121.223 0.257 0.000 2.255 46 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 46 L C 0.842 177.827 176.870 0.192 0.000 1.046 46 L CA -0.463 54.514 54.840 0.229 0.000 0.816 46 L CB 0.715 42.902 42.059 0.213 0.000 1.197 46 L HN 0.852 nan 8.230 nan 0.000 0.427 47 I N 0.283 120.967 120.570 0.190 0.000 3.645 47 I HA 0.161 4.331 4.170 -0.000 0.000 0.300 47 I C 0.879 177.082 176.117 0.142 0.000 1.260 47 I CA 0.102 61.480 61.300 0.130 0.000 1.365 47 I CB 0.484 38.548 38.000 0.107 0.000 1.077 47 I HN 0.561 nan 8.210 nan 0.000 0.439 48 S N 0.842 116.677 115.700 0.226 0.000 2.929 48 S HA 0.196 4.665 4.470 -0.000 0.000 0.311 48 S C -0.076 174.755 174.600 0.384 0.000 1.213 48 S CA 0.040 58.414 58.200 0.290 0.000 0.908 48 S CB 0.850 64.233 63.200 0.304 0.000 1.287 48 S HN 0.392 nan 8.310 nan 0.000 0.594 49 D N -0.588 120.045 120.400 0.388 0.000 2.349 49 D HA 0.225 4.865 4.640 -0.000 0.000 0.214 49 D C 1.066 177.425 176.300 0.099 0.000 1.063 49 D CA -0.111 54.051 54.000 0.271 0.000 0.847 49 D CB 0.150 40.872 40.800 -0.131 0.000 0.933 49 D HN 0.248 nan 8.370 nan 0.000 0.513 50 R N -0.898 119.656 120.500 0.091 0.000 2.568 50 R HA 0.189 4.529 4.340 -0.000 0.000 0.254 50 R C -0.840 175.338 176.300 -0.205 0.000 0.925 50 R CA 0.058 56.088 56.100 -0.116 0.000 1.025 50 R CB 0.395 30.552 30.300 -0.239 0.000 1.428 50 R HN 0.052 nan 8.270 nan 0.000 0.573 51 W N 0.175 121.526 121.300 0.086 0.000 2.702 51 W HA 0.562 5.222 4.660 -0.000 0.000 0.331 51 W C -0.440 176.143 176.519 0.107 0.000 1.049 51 W CA -0.784 56.612 57.345 0.085 0.000 1.230 51 W CB 1.761 31.252 29.460 0.051 0.000 1.408 51 W HN -0.426 nan 8.180 nan 0.000 0.492 52 V N 4.491 124.631 119.914 0.377 0.000 2.513 52 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 52 V C -0.655 175.607 176.094 0.281 0.000 1.035 52 V CA -1.071 61.397 62.300 0.280 0.000 0.889 52 V CB 1.440 33.397 31.823 0.224 0.000 0.988 52 V HN 0.425 nan 8.190 nan 0.000 0.440 53 L N 4.262 125.625 121.223 0.233 0.000 2.334 53 L HA 0.927 5.267 4.340 -0.000 0.000 0.276 53 L C -0.187 176.800 176.870 0.195 0.000 1.014 53 L CA 0.765 55.733 54.840 0.214 0.000 0.815 53 L CB 2.168 44.338 42.059 0.184 0.000 1.268 53 L HN 0.774 nan 8.230 nan 0.000 0.428 54 T N 2.567 117.230 114.554 0.181 0.000 2.618 54 T HA 0.812 5.162 4.350 -0.000 0.000 0.286 54 T C -1.374 173.379 174.700 0.088 0.000 1.027 54 T CA -0.110 62.069 62.100 0.132 0.000 1.063 54 T CB 1.236 70.167 68.868 0.105 0.000 1.440 54 T HN 0.935 nan 8.240 nan 0.000 0.505 55 A N 0.722 123.545 122.820 0.006 0.000 2.274 55 A HA 0.730 5.050 4.320 -0.000 0.000 0.309 55 A C 1.398 178.867 177.584 -0.192 0.000 1.226 55 A CA 0.225 52.212 52.037 -0.082 0.000 0.853 55 A CB 0.362 19.291 19.000 -0.119 0.000 1.146 55 A HN 1.142 nan 8.150 nan 0.000 0.518 56 A N 2.112 124.793 122.820 -0.232 0.000 1.869 56 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 56 A C 1.904 179.276 177.584 -0.353 0.000 1.203 56 A CA 2.077 53.883 52.037 -0.384 0.000 0.638 56 A CB -1.366 17.132 19.000 -0.837 0.000 0.831 56 A HN 1.231 nan 8.150 nan 0.000 0.450 57 H N -1.068 117.819 119.070 -0.305 0.000 2.538 57 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 57 H C 1.814 177.153 175.328 0.019 0.000 1.083 57 H CA 1.473 57.516 56.048 -0.009 0.000 1.233 57 H CB -0.881 28.969 29.762 0.147 0.000 1.360 57 H HN 0.455 nan 8.280 nan 0.000 0.571 58 c N 1.094 119.465 118.600 -0.382 0.000 2.446 58 c HA 0.186 4.756 4.570 -0.000 0.000 0.279 58 c C 1.678 175.733 174.090 -0.058 0.000 1.366 58 c CA -0.194 56.009 56.329 -0.210 0.000 1.763 58 c CB -0.605 41.799 42.510 -0.177 0.000 1.929 58 c HN 0.359 nan 8.230 nan 0.000 0.509 59 L N -0.127 121.066 121.223 -0.049 0.000 2.387 59 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 59 L C 0.366 177.238 176.870 0.003 0.000 1.059 59 L CA 0.134 54.967 54.840 -0.012 0.000 0.801 59 L CB 0.980 43.039 42.059 -0.001 0.000 1.223 59 L HN -0.028 nan 8.230 nan 0.000 0.456 60 T N -0.884 113.664 114.554 -0.010 0.000 2.945 60 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 60 T C 0.384 175.076 174.700 -0.013 0.000 1.025 60 T CA -0.560 61.531 62.100 -0.014 0.000 1.039 60 T CB 1.100 69.959 68.868 -0.015 0.000 1.068 60 T HN 0.579 nan 8.240 nan 0.000 0.497 61 E N 2.040 122.226 120.200 -0.023 0.000 2.452 61 E HA -0.050 4.300 4.350 -0.000 0.000 0.209 61 E C 0.995 177.588 176.600 -0.011 0.000 1.228 61 E CA 0.532 56.921 56.400 -0.019 0.000 0.968 61 E CB -0.131 29.547 29.700 -0.037 0.000 0.947 61 E HN 0.303 nan 8.360 nan 0.000 0.564 62 N N -0.260 118.435 118.700 -0.008 0.000 2.325 62 N HA -0.022 4.718 4.740 -0.000 0.000 0.220 62 N C 0.043 175.553 175.510 -0.000 0.000 1.176 62 N CA 0.444 53.490 53.050 -0.006 0.000 0.861 62 N CB 0.614 39.096 38.487 -0.010 0.000 1.230 62 N HN 0.149 nan 8.380 nan 0.000 0.479 63 D N 0.443 120.842 120.400 -0.001 0.000 2.349 63 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 63 D C 0.224 176.531 176.300 0.010 0.000 1.029 63 D CA 0.496 54.496 54.000 -0.000 0.000 0.879 63 D CB 0.353 41.148 40.800 -0.008 0.000 0.906 63 D HN 0.224 nan 8.370 nan 0.000 0.528 64 L N -0.089 121.147 121.223 0.021 0.000 2.257 64 L HA 0.697 5.037 4.340 -0.000 0.000 0.257 64 L C -0.770 176.135 176.870 0.059 0.000 1.033 64 L CA -1.485 53.382 54.840 0.045 0.000 0.835 64 L CB 1.787 43.873 42.059 0.045 0.000 1.398 64 L HN -0.103 nan 8.230 nan 0.000 0.429 65 L N -0.142 121.138 121.223 0.096 0.000 2.612 65 L HA 0.801 5.141 4.340 -0.000 0.000 0.256 65 L C -1.398 175.534 176.870 0.104 0.000 0.949 65 L CA -0.880 54.009 54.840 0.081 0.000 0.867 65 L CB 2.141 44.236 42.059 0.061 0.000 1.417 65 L HN 0.441 nan 8.230 nan 0.000 0.414 66 V N 0.711 120.668 119.914 0.072 0.000 2.716 66 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 66 V C -0.201 175.911 176.094 0.031 0.000 1.053 66 V CA -0.616 61.732 62.300 0.081 0.000 0.984 66 V CB 1.470 33.351 31.823 0.097 0.000 1.021 66 V HN 0.896 nan 8.190 nan 0.000 0.467 67 R N 2.775 123.288 120.500 0.022 0.000 2.473 67 R HA 0.663 5.003 4.340 -0.000 0.000 0.303 67 R C -1.380 174.945 176.300 0.041 0.000 1.002 67 R CA -0.464 55.615 56.100 -0.036 0.000 0.884 67 R CB 1.888 32.063 30.300 -0.207 0.000 1.173 67 R HN 0.753 nan 8.270 nan 0.000 0.464 68 I N 0.816 121.428 120.570 0.069 0.000 2.412 68 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 68 I C 1.105 177.284 176.117 0.104 0.000 0.987 68 I CA -0.330 61.037 61.300 0.112 0.000 1.180 68 I CB 2.007 40.083 38.000 0.125 0.000 1.340 68 I HN 0.886 nan 8.210 nan 0.000 0.455 69 G N 3.700 112.576 108.800 0.127 0.000 2.143 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 69 G C 0.229 175.186 174.900 0.095 0.000 0.991 69 G CA -0.281 44.890 45.100 0.119 0.000 0.689 69 G HN 0.592 nan 8.290 nan 0.000 0.522 70 K N -1.173 119.315 120.400 0.146 0.000 2.168 70 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 70 K C 0.903 177.717 176.600 0.357 0.000 1.010 70 K CA -0.099 56.277 56.287 0.148 0.000 0.929 70 K CB 0.878 33.401 32.500 0.038 0.000 0.998 70 K HN 0.362 nan 8.250 nan 0.000 0.479 71 H N -0.382 118.810 119.070 0.202 0.000 2.067 71 H HA 0.088 4.644 4.556 -0.000 0.000 0.220 71 H C 0.072 175.621 175.328 0.367 0.000 0.883 71 H CA 0.359 56.544 56.048 0.228 0.000 1.042 71 H CB 0.192 29.988 29.762 0.057 0.000 1.305 71 H HN 0.477 nan 8.280 nan 0.000 0.430 72 S N 0.832 116.623 115.700 0.152 0.000 2.565 72 S HA 0.121 4.591 4.470 -0.000 0.000 0.276 72 S C 1.412 176.018 174.600 0.011 0.000 1.326 72 S CA -0.461 57.774 58.200 0.058 0.000 1.045 72 S CB 1.096 64.308 63.200 0.019 0.000 0.918 72 S HN 0.548 nan 8.310 nan 0.000 0.505 73 R N 1.973 122.461 120.500 -0.019 0.000 2.115 73 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 73 R C 1.905 178.091 176.300 -0.190 0.000 1.111 73 R CA 2.041 57.952 56.100 -0.314 0.000 0.976 73 R CB -0.731 29.500 30.300 -0.116 0.000 0.870 73 R HN 0.920 nan 8.270 nan 0.000 0.445 74 T N -1.808 112.702 114.554 -0.073 0.000 3.065 74 T HA 0.044 4.394 4.350 -0.000 0.000 0.234 74 T C 1.019 175.704 174.700 -0.025 0.000 1.017 74 T CA -0.350 61.731 62.100 -0.031 0.000 1.292 74 T CB -0.438 68.429 68.868 -0.001 0.000 1.005 74 T HN 0.099 nan 8.240 nan 0.000 0.423 75 R N 1.349 121.843 120.500 -0.011 0.000 2.500 75 R HA -0.003 4.337 4.340 -0.000 0.000 0.281 75 R C 0.169 176.472 176.300 0.005 0.000 0.953 75 R CA -0.088 56.013 56.100 0.002 0.000 1.108 75 R CB -0.125 30.168 30.300 -0.012 0.000 0.901 75 R HN 0.601 nan 8.270 nan 0.000 0.410 76 Y N 3.379 123.625 120.300 -0.090 0.000 2.561 76 Y HA 0.154 4.704 4.550 -0.000 0.000 0.422 76 Y C 1.258 177.107 175.900 -0.085 0.000 1.402 76 Y CA -0.121 57.911 58.100 -0.113 0.000 1.876 76 Y CB 0.406 38.802 38.460 -0.106 0.000 1.768 76 Y HN 0.680 nan 8.280 nan 0.000 0.631 77 R N -0.900 119.187 120.500 -0.688 0.000 3.001 77 R HA 0.274 4.614 4.340 -0.000 0.000 0.160 77 R C 0.346 176.429 176.300 -0.362 0.000 0.830 77 R CA 0.563 56.248 56.100 -0.692 0.000 1.363 77 R CB -0.062 30.047 30.300 -0.319 0.000 1.669 77 R HN 0.757 nan 8.270 nan 0.000 0.553 78 N N 0.084 118.640 118.700 -0.239 0.000 2.214 78 N HA 0.138 4.878 4.740 -0.000 0.000 0.214 78 N C 0.193 175.630 175.510 -0.121 0.000 1.132 78 N CA -0.180 52.787 53.050 -0.139 0.000 0.856 78 N CB 0.711 39.149 38.487 -0.083 0.000 1.020 78 N HN 0.093 nan 8.380 nan 0.000 0.509 79 I N 0.739 121.194 120.570 -0.192 0.000 3.098 79 I HA -0.002 4.168 4.170 -0.000 0.000 0.241 79 I C 1.255 177.319 176.117 -0.088 0.000 1.081 79 I CA 0.594 61.780 61.300 -0.190 0.000 1.487 79 I CB -1.104 36.691 38.000 -0.340 0.000 1.366 79 I HN 0.171 nan 8.210 nan 0.000 0.463 80 E N 2.838 122.956 120.200 -0.137 0.000 2.383 80 E HA 0.132 4.482 4.350 -0.000 0.000 0.264 80 E C -0.813 175.780 176.600 -0.012 0.000 1.050 80 E CA -0.214 56.147 56.400 -0.065 0.000 0.896 80 E CB 0.778 30.416 29.700 -0.103 0.000 0.982 80 E HN 0.059 nan 8.360 nan 0.000 0.424 81 K N 3.280 123.705 120.400 0.041 0.000 2.323 81 K HA 0.352 4.672 4.320 -0.000 0.000 0.259 81 K C -0.859 175.776 176.600 0.059 0.000 0.947 81 K CA -0.524 55.800 56.287 0.063 0.000 0.819 81 K CB 1.467 34.008 32.500 0.068 0.000 1.109 81 K HN 0.471 nan 8.250 nan 0.000 0.429 82 I N 2.392 122.999 120.570 0.063 0.000 2.291 82 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 82 I C 0.121 176.245 176.117 0.012 0.000 1.050 82 I CA -0.063 61.245 61.300 0.013 0.000 1.245 82 I CB 0.670 38.655 38.000 -0.025 0.000 1.405 82 I HN 0.481 nan 8.210 nan 0.000 0.478 83 S N 5.953 121.663 115.700 0.017 0.000 2.681 83 S HA 0.725 5.195 4.470 -0.000 0.000 0.299 83 S C -0.404 174.202 174.600 0.010 0.000 1.113 83 S CA -0.579 57.630 58.200 0.015 0.000 1.013 83 S CB 1.902 65.117 63.200 0.025 0.000 1.076 83 S HN 0.537 nan 8.310 nan 0.000 0.534 84 M N 2.462 122.062 119.600 -0.000 0.000 2.321 84 M HA 0.496 4.976 4.480 -0.000 0.000 0.315 84 M C -1.140 175.155 176.300 -0.008 0.000 1.052 84 M CA -0.357 54.942 55.300 -0.002 0.000 0.936 84 M CB 1.359 33.953 32.600 -0.010 0.000 1.639 84 M HN 0.498 nan 8.290 nan 0.000 0.433 85 L N 2.617 123.842 121.223 0.002 0.000 2.485 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.275 85 L C 1.026 177.879 176.870 -0.029 0.000 1.207 85 L CA 0.139 54.976 54.840 -0.006 0.000 0.855 85 L CB 0.506 42.572 42.059 0.011 0.000 1.114 85 L HN 0.809 nan 8.230 nan 0.000 0.485 86 E N 2.824 122.995 120.200 -0.049 0.000 2.065 86 E HA 0.110 4.460 4.350 -0.000 0.000 0.191 86 E C 0.139 176.703 176.600 -0.060 0.000 0.960 86 E CA 0.659 57.022 56.400 -0.062 0.000 0.824 86 E CB 0.598 30.239 29.700 -0.098 0.000 0.793 86 E HN 0.361 nan 8.360 nan 0.000 0.459 87 K N 0.181 120.540 120.400 -0.068 0.000 2.532 87 K HA 0.405 4.725 4.320 -0.000 0.000 0.265 87 K C -1.354 175.117 176.600 -0.216 0.000 0.948 87 K CA -0.692 55.500 56.287 -0.159 0.000 0.842 87 K CB 1.768 34.152 32.500 -0.194 0.000 1.392 87 K HN 0.142 nan 8.250 nan 0.000 0.436 88 I N 1.864 122.191 120.570 -0.405 0.000 2.648 88 I HA 0.413 4.583 4.170 -0.000 0.000 0.304 88 I C -1.193 174.570 176.117 -0.589 0.000 1.009 88 I CA -0.960 60.176 61.300 -0.273 0.000 1.114 88 I CB 1.427 39.374 38.000 -0.088 0.000 1.293 88 I HN 0.510 nan 8.210 nan 0.000 0.449 89 Y N 5.112 125.537 120.300 0.208 0.000 2.317 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.329 89 Y C -0.281 175.857 175.900 0.397 0.000 1.101 89 Y CA -0.599 57.651 58.100 0.250 0.000 1.228 89 Y CB 0.981 39.521 38.460 0.133 0.000 1.123 89 Y HN 0.199 nan 8.280 nan 0.000 0.457 90 I N 3.114 123.941 120.570 0.429 0.000 2.428 90 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 90 I C 0.585 176.902 176.117 0.334 0.000 1.019 90 I CA -0.746 60.756 61.300 0.336 0.000 1.351 90 I CB 0.789 38.932 38.000 0.239 0.000 1.412 90 I HN 0.629 nan 8.210 nan 0.000 0.513 91 H N 8.593 127.630 119.070 -0.055 0.000 3.004 91 H HA 0.048 4.604 4.556 -0.000 0.000 0.316 91 H C -1.683 173.584 175.328 -0.103 0.000 1.014 91 H CA -1.214 54.507 56.048 -0.545 0.000 1.454 91 H CB 1.383 30.653 29.762 -0.820 0.000 1.472 91 H HN 0.346 nan 8.280 nan 0.000 0.571 92 P HA -0.122 nan 4.420 nan 0.000 0.217 92 P C 0.230 177.663 177.300 0.222 0.000 1.148 92 P CA 1.448 64.608 63.100 0.099 0.000 0.828 92 P CB 0.266 31.978 31.700 0.019 0.000 0.783 93 R N -1.226 119.518 120.500 0.407 0.000 2.997 93 R HA 0.160 4.500 4.340 -0.000 0.000 0.358 93 R C -0.274 176.049 176.300 0.039 0.000 1.191 93 R CA -0.668 55.502 56.100 0.115 0.000 1.113 93 R CB -0.273 30.053 30.300 0.044 0.000 1.433 93 R HN 0.102 nan 8.270 nan 0.000 0.584 94 Y N 1.768 122.080 120.300 0.019 0.000 2.640 94 Y HA 0.137 4.686 4.550 -0.000 0.000 0.355 94 Y C -0.213 175.690 175.900 0.004 0.000 1.088 94 Y CA -1.458 56.651 58.100 0.015 0.000 1.443 94 Y CB -0.206 38.336 38.460 0.137 0.000 1.224 94 Y HN -0.025 nan 8.280 nan 0.000 0.516 95 N N 7.853 126.416 118.700 -0.228 0.000 2.549 95 N HA -0.028 4.712 4.740 -0.000 0.000 0.267 95 N C -0.201 174.997 175.510 -0.520 0.000 1.182 95 N CA -0.298 52.480 53.050 -0.453 0.000 1.019 95 N CB -0.208 38.117 38.487 -0.269 0.000 1.380 95 N HN 0.766 nan 8.380 nan 0.000 0.505 96 W N 3.537 124.411 121.300 -0.710 0.000 2.666 96 W HA 0.254 4.914 4.660 -0.000 0.000 0.445 96 W C 0.752 177.107 176.519 -0.273 0.000 0.693 96 W CA -0.784 56.257 57.345 -0.507 0.000 2.192 96 W CB -0.738 28.377 29.460 -0.575 0.000 1.086 96 W HN 0.440 nan 8.180 nan 0.000 0.747 97 E N 2.946 122.982 120.200 -0.274 0.000 2.684 97 E HA -0.370 3.980 4.350 -0.000 0.000 0.234 97 E C 1.152 177.607 176.600 -0.241 0.000 0.894 97 E CA 3.279 59.542 56.400 -0.227 0.000 1.160 97 E CB -0.481 29.087 29.700 -0.221 0.000 1.195 97 E HN 0.477 nan 8.360 nan 0.000 0.509 98 N N 0.268 118.817 118.700 -0.252 0.000 2.204 98 N HA 0.069 4.809 4.740 -0.000 0.000 0.219 98 N C 0.321 175.643 175.510 -0.313 0.000 1.151 98 N CA 0.062 52.904 53.050 -0.345 0.000 0.867 98 N CB 0.688 39.003 38.487 -0.286 0.000 1.043 98 N HN 0.338 nan 8.380 nan 0.000 0.516 99 L N 0.391 121.517 121.223 -0.161 0.000 3.717 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.411 99 L C -0.897 176.056 176.870 0.139 0.000 1.233 99 L CA 0.096 54.968 54.840 0.053 0.000 0.917 99 L CB -1.861 40.152 42.059 -0.077 0.000 1.902 99 L HN 0.344 nan 8.230 nan 0.000 0.894 100 D N 1.258 121.693 120.400 0.059 0.000 2.417 100 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 100 D C 0.988 177.332 176.300 0.073 0.000 1.166 100 D CA 0.457 54.486 54.000 0.049 0.000 0.881 100 D CB 0.320 41.098 40.800 -0.038 0.000 1.164 100 D HN 0.321 nan 8.370 nan 0.000 0.467 101 R N 2.051 122.563 120.500 0.021 0.000 3.407 101 R HA -0.177 4.163 4.340 -0.000 0.000 0.277 101 R C -0.666 175.637 176.300 0.004 0.000 1.119 101 R CA 0.419 56.455 56.100 -0.106 0.000 0.750 101 R CB -1.395 28.700 30.300 -0.342 0.000 1.258 101 R HN 0.399 nan 8.270 nan 0.000 0.432 102 D N 1.211 121.658 120.400 0.077 0.000 2.745 102 D HA 0.149 4.789 4.640 -0.000 0.000 0.229 102 D C -0.001 176.277 176.300 -0.036 0.000 1.088 102 D CA 0.374 54.383 54.000 0.015 0.000 1.054 102 D CB 0.021 40.931 40.800 0.183 0.000 1.132 102 D HN 0.366 nan 8.370 nan 0.000 0.464 103 I N 0.415 120.934 120.570 -0.084 0.000 2.846 103 I HA 0.710 4.880 4.170 -0.000 0.000 0.307 103 I C -1.029 175.135 176.117 0.079 0.000 1.053 103 I CA -0.728 60.588 61.300 0.026 0.000 1.050 103 I CB 1.754 39.793 38.000 0.065 0.000 1.239 103 I HN 0.206 nan 8.210 nan 0.000 0.439 104 A N 6.417 129.400 122.820 0.271 0.000 2.601 104 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 104 A C -2.150 175.678 177.584 0.408 0.000 1.075 104 A CA -0.527 51.740 52.037 0.385 0.000 0.671 104 A CB 1.665 20.770 19.000 0.176 0.000 1.277 104 A HN 0.605 nan 8.150 nan 0.000 0.417 105 L N 0.408 121.889 121.223 0.431 0.000 2.422 105 L HA 0.683 5.023 4.340 -0.000 0.000 0.264 105 L C -1.155 176.015 176.870 0.501 0.000 0.984 105 L CA -0.521 54.552 54.840 0.388 0.000 0.819 105 L CB 2.362 44.533 42.059 0.188 0.000 1.330 105 L HN 0.868 nan 8.230 nan 0.000 0.410 106 M N 3.651 123.546 119.600 0.492 0.000 2.259 106 M HA 0.409 4.889 4.480 -0.000 0.000 0.304 106 M C -0.705 175.808 176.300 0.355 0.000 1.019 106 M CA -0.545 54.980 55.300 0.376 0.000 0.922 106 M CB 2.254 34.979 32.600 0.208 0.000 1.600 106 M HN 0.175 nan 8.290 nan 0.000 0.433 107 K N 4.375 124.865 120.400 0.149 0.000 2.248 107 K HA 0.504 4.824 4.320 -0.000 0.000 0.281 107 K C -1.140 175.309 176.600 -0.251 0.000 1.054 107 K CA -0.225 55.785 56.287 -0.462 0.000 0.903 107 K CB 0.516 32.638 32.500 -0.629 0.000 1.077 107 K HN 0.756 nan 8.250 nan 0.000 0.474 108 L N 3.704 124.771 121.223 -0.260 0.000 2.417 108 L HA 0.212 4.552 4.340 -0.000 0.000 0.268 108 L C 1.828 178.602 176.870 -0.159 0.000 1.158 108 L CA -0.356 54.405 54.840 -0.133 0.000 0.819 108 L CB 0.495 42.511 42.059 -0.072 0.000 1.112 108 L HN 0.578 nan 8.230 nan 0.000 0.458 109 K N 1.218 121.559 120.400 -0.097 0.000 1.984 109 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 109 K C -0.038 176.511 176.600 -0.085 0.000 1.046 109 K CA 1.477 57.714 56.287 -0.085 0.000 0.934 109 K CB 0.201 32.668 32.500 -0.054 0.000 0.717 109 K HN 0.511 nan 8.250 nan 0.000 0.438 110 K N 1.313 121.672 120.400 -0.067 0.000 2.345 110 K HA 0.307 4.627 4.320 -0.000 0.000 0.255 110 K C -2.626 173.936 176.600 -0.064 0.000 0.934 110 K CA -2.266 53.984 56.287 -0.063 0.000 0.801 110 K CB 1.706 34.179 32.500 -0.045 0.000 1.137 110 K HN -0.064 nan 8.250 nan 0.000 0.424 111 P HA -0.100 nan 4.420 nan 0.000 0.267 111 P C -0.295 176.966 177.300 -0.066 0.000 1.201 111 P CA -0.442 62.609 63.100 -0.083 0.000 0.775 111 P CB 0.322 31.958 31.700 -0.106 0.000 0.854 112 V N -1.286 118.599 119.914 -0.048 0.000 2.716 112 V HA 0.773 4.893 4.120 -0.000 0.000 0.304 112 V C 0.034 176.042 176.094 -0.144 0.000 1.053 112 V CA -1.219 61.074 62.300 -0.013 0.000 0.984 112 V CB 1.039 32.929 31.823 0.112 0.000 1.021 112 V HN 0.634 nan 8.190 nan 0.000 0.467 113 A N 3.490 126.278 122.820 -0.053 0.000 2.253 113 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 113 A C -0.453 177.194 177.584 0.106 0.000 1.327 113 A CA -0.461 51.525 52.037 -0.085 0.000 0.917 113 A CB -0.227 18.755 19.000 -0.030 0.000 1.162 113 A HN 0.643 nan 8.150 nan 0.000 0.535 114 F N 2.283 122.245 119.950 0.020 0.000 2.578 114 F HA 0.318 4.845 4.527 -0.000 0.000 0.376 114 F C 1.376 177.208 175.800 0.053 0.000 1.085 114 F CA 0.129 58.150 58.000 0.035 0.000 1.260 114 F CB 0.214 39.213 39.000 -0.002 0.000 1.095 114 F HN 0.654 nan 8.300 nan 0.000 0.573 115 S N 0.911 116.762 115.700 0.252 0.000 2.841 115 S HA 0.428 4.898 4.470 -0.000 0.000 0.318 115 S C 0.499 175.111 174.600 0.020 0.000 1.127 115 S CA -0.740 57.545 58.200 0.143 0.000 0.883 115 S CB 1.471 64.780 63.200 0.183 0.000 1.271 115 S HN 0.373 nan 8.310 nan 0.000 0.567 116 D N -0.042 120.240 120.400 -0.196 0.000 2.218 116 D HA 0.019 4.659 4.640 -0.000 0.000 0.204 116 D C 0.705 176.634 176.300 -0.618 0.000 0.976 116 D CA 1.462 55.133 54.000 -0.549 0.000 0.853 116 D CB -0.307 39.842 40.800 -1.085 0.000 0.939 116 D HN 0.643 nan 8.370 nan 0.000 0.481 117 Y N -0.795 119.493 120.300 -0.020 0.000 2.485 117 Y HA 0.384 4.934 4.550 -0.000 0.000 0.260 117 Y C 0.216 176.098 175.900 -0.029 0.000 1.173 117 Y CA -0.243 57.827 58.100 -0.051 0.000 1.252 117 Y CB 0.404 38.837 38.460 -0.045 0.000 1.123 117 Y HN -0.214 nan 8.280 nan 0.000 0.524 118 I N 0.075 120.714 120.570 0.116 0.000 2.531 118 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 118 I C -1.106 175.043 176.117 0.054 0.000 1.083 118 I CA -0.382 60.989 61.300 0.118 0.000 1.071 118 I CB 1.367 39.487 38.000 0.200 0.000 1.210 118 I HN 0.057 nan 8.210 nan 0.000 0.450 119 H N 6.453 125.412 119.070 -0.184 0.000 3.038 119 H HA 0.511 5.067 4.556 -0.000 0.000 0.362 119 H C -2.892 172.329 175.328 -0.179 0.000 1.167 119 H CA -1.550 54.244 56.048 -0.424 0.000 1.197 119 H CB 3.020 32.635 29.762 -0.245 0.000 1.840 119 H HN 0.167 nan 8.280 nan 0.000 0.540 120 P HA 0.058 nan 4.420 nan 0.000 0.275 120 P C -0.685 176.708 177.300 0.156 0.000 1.228 120 P CA -0.300 62.781 63.100 -0.031 0.000 0.786 120 P CB 1.224 32.828 31.700 -0.160 0.000 0.927 121 V N 2.928 122.861 119.914 0.032 0.000 2.997 121 V HA 0.390 4.510 4.120 -0.000 0.000 0.311 121 V C -0.403 175.549 176.094 -0.237 0.000 1.066 121 V CA -0.322 61.769 62.300 -0.349 0.000 1.039 121 V CB 1.050 32.410 31.823 -0.770 0.000 1.081 121 V HN 0.660 nan 8.190 nan 0.000 0.467 122 C N 4.215 123.307 119.300 -0.347 0.000 2.349 122 C HA 0.614 5.074 4.460 -0.000 0.000 0.361 122 C C 0.015 174.957 174.990 -0.080 0.000 1.189 122 C CA -0.994 57.865 59.018 -0.265 0.000 2.155 122 C CB 0.572 27.984 27.740 -0.547 0.000 2.336 122 C HN 0.819 nan 8.230 nan 0.000 0.540 123 L N 2.869 124.130 121.223 0.063 0.000 2.307 123 L HA 0.397 4.737 4.340 -0.000 0.000 0.282 123 L C -2.127 174.968 176.870 0.375 0.000 1.051 123 L CA -1.440 53.518 54.840 0.196 0.000 0.804 123 L CB 0.951 43.084 42.059 0.124 0.000 1.197 123 L HN 0.393 nan 8.230 nan 0.000 0.431 124 P HA 0.048 nan 4.420 nan 0.000 0.268 124 P C -1.309 176.235 177.300 0.406 0.000 1.205 124 P CA -0.248 63.086 63.100 0.390 0.000 0.771 124 P CB 0.466 32.321 31.700 0.259 0.000 0.858 125 D N 1.943 122.478 120.400 0.225 0.000 2.268 125 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 125 D C 1.146 177.510 176.300 0.107 0.000 1.008 125 D CA -0.759 53.398 54.000 0.262 0.000 0.939 125 D CB 1.552 42.449 40.800 0.161 0.000 1.170 125 D HN 0.312 nan 8.370 nan 0.000 0.468 126 R N 0.869 121.484 120.500 0.192 0.000 2.140 126 R HA -0.307 4.033 4.340 -0.000 0.000 0.250 126 R C 1.755 177.911 176.300 -0.241 0.000 1.150 126 R CA 2.282 58.288 56.100 -0.157 0.000 0.966 126 R CB -0.375 29.982 30.300 0.095 0.000 0.869 126 R HN 0.688 nan 8.270 nan 0.000 0.445 127 E N 0.315 120.442 120.200 -0.120 0.000 2.051 127 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 127 E C -0.140 176.344 176.600 -0.194 0.000 0.991 127 E CA 1.293 57.615 56.400 -0.130 0.000 0.799 127 E CB -0.046 29.609 29.700 -0.075 0.000 0.748 127 E HN 0.319 nan 8.360 nan 0.000 0.449 128 T N 1.731 116.140 114.554 -0.241 0.000 2.792 128 T HA 0.070 4.420 4.350 -0.000 0.000 0.286 128 T C 0.707 175.210 174.700 -0.328 0.000 0.970 128 T CA 0.708 62.594 62.100 -0.357 0.000 1.187 128 T CB 0.291 68.767 68.868 -0.653 0.000 0.915 128 T HN 0.333 nan 8.240 nan 0.000 0.529 129 L N 2.095 123.285 121.223 -0.056 0.000 2.299 129 L HA -0.132 4.208 4.340 -0.000 0.000 0.474 129 L C 0.490 177.367 176.870 0.012 0.000 0.727 129 L CA 0.236 55.116 54.840 0.067 0.000 2.891 129 L CB -0.890 41.124 42.059 -0.075 0.000 0.888 129 L HN 0.471 nan 8.230 nan 0.000 0.680 130 L N 2.490 123.617 121.223 -0.160 0.000 2.387 130 L HA 0.254 4.594 4.340 -0.000 0.000 0.267 130 L C 0.268 176.938 176.870 -0.333 0.000 1.197 130 L CA 0.952 55.628 54.840 -0.272 0.000 1.070 130 L CB 0.301 42.179 42.059 -0.300 0.000 1.349 130 L HN 0.116 nan 8.230 nan 0.000 0.422 131 Q N 1.965 121.483 119.800 -0.470 0.000 2.315 131 Q HA 0.565 4.905 4.340 -0.000 0.000 0.273 131 Q C -0.462 175.164 176.000 -0.624 0.000 1.053 131 Q CA -0.958 54.448 55.803 -0.662 0.000 0.817 131 Q CB 2.316 30.526 28.738 -0.881 0.000 1.326 131 Q HN 0.539 nan 8.270 nan 0.000 0.423 132 A N 0.827 123.408 122.820 -0.399 0.000 2.566 132 A HA 0.388 4.708 4.320 -0.000 0.000 0.245 132 A C 1.186 178.649 177.584 -0.201 0.000 1.056 132 A CA 1.480 53.365 52.037 -0.253 0.000 0.757 132 A CB -0.664 18.220 19.000 -0.192 0.000 0.979 132 A HN 1.081 nan 8.150 nan 0.000 0.508 133 G N 1.183 109.944 108.800 -0.065 0.000 2.339 133 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 133 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 133 G C 0.137 175.188 174.900 0.251 0.000 1.015 133 G CA 0.073 45.219 45.100 0.076 0.000 0.635 133 G HN 0.736 nan 8.290 nan 0.000 0.499 134 Y N 2.313 122.568 120.300 -0.074 0.000 2.597 134 Y HA 0.486 5.036 4.550 -0.000 0.000 0.336 134 Y C 1.217 177.087 175.900 -0.050 0.000 1.216 134 Y CA -0.356 57.703 58.100 -0.069 0.000 1.463 134 Y CB 0.463 38.865 38.460 -0.096 0.000 1.303 134 Y HN 0.243 nan 8.280 nan 0.000 0.576 135 K N 1.624 122.059 120.400 0.058 0.000 2.164 135 K HA 0.764 5.084 4.320 -0.000 0.000 0.258 135 K C 0.163 176.732 176.600 -0.053 0.000 0.951 135 K CA -0.796 55.495 56.287 0.008 0.000 0.844 135 K CB 1.928 34.423 32.500 -0.009 0.000 1.099 135 K HN 0.781 nan 8.250 nan 0.000 0.435 136 G N 0.945 109.626 108.800 -0.197 0.000 2.818 136 G HA2 0.686 4.646 3.960 -0.000 0.000 0.286 136 G HA3 0.686 4.646 3.960 -0.000 0.000 0.286 136 G C -1.456 173.025 174.900 -0.698 0.000 1.364 136 G CA -0.955 43.788 45.100 -0.596 0.000 0.938 136 G HN 0.629 nan 8.290 nan 0.000 0.490 137 R N -0.914 119.156 120.500 -0.717 0.000 2.574 137 R HA 0.662 5.002 4.340 -0.000 0.000 0.288 137 R C -1.316 174.795 176.300 -0.315 0.000 1.004 137 R CA -0.639 55.227 56.100 -0.391 0.000 0.895 137 R CB 1.773 31.981 30.300 -0.154 0.000 1.191 137 R HN 0.414 nan 8.270 nan 0.000 0.444 138 V N 1.861 121.684 119.914 -0.151 0.000 2.863 138 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 138 V C -0.182 175.903 176.094 -0.015 0.000 1.061 138 V CA -0.550 61.751 62.300 0.002 0.000 1.024 138 V CB 1.754 33.672 31.823 0.157 0.000 1.049 138 V HN 1.005 nan 8.190 nan 0.000 0.471 139 T N 0.132 114.687 114.554 0.001 0.000 3.032 139 T HA 0.791 5.141 4.350 -0.000 0.000 0.312 139 T C -0.213 174.428 174.700 -0.098 0.000 1.078 139 T CA -0.308 61.736 62.100 -0.094 0.000 1.028 139 T CB 1.636 70.422 68.868 -0.136 0.000 1.091 139 T HN 1.321 nan 8.240 nan 0.000 0.457 140 G N 0.280 108.965 108.800 -0.192 0.000 2.506 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 140 G C -1.447 173.344 174.900 -0.182 0.000 1.425 140 G CA -0.786 44.246 45.100 -0.113 0.000 0.788 140 G HN 0.630 nan 8.290 nan 0.000 0.490 141 W N 0.985 122.320 121.300 0.058 0.000 2.653 141 W HA 0.363 5.023 4.660 -0.000 0.000 0.391 141 W C 0.965 177.512 176.519 0.046 0.000 0.962 141 W CA -0.295 57.076 57.345 0.044 0.000 1.900 141 W CB 1.095 30.587 29.460 0.053 0.000 1.176 141 W HN 0.809 nan 8.180 nan 0.000 0.582 142 G N 1.499 110.437 108.800 0.230 0.000 2.653 142 G HA2 0.036 3.996 3.960 -0.000 0.000 0.265 142 G HA3 0.036 3.996 3.960 -0.000 0.000 0.265 142 G C 0.269 175.243 174.900 0.123 0.000 1.237 142 G CA -0.455 44.742 45.100 0.162 0.000 0.946 142 G HN -0.092 nan 8.290 nan 0.000 0.522 143 N N -0.412 118.346 118.700 0.097 0.000 2.458 143 N HA 0.005 4.745 4.740 -0.000 0.000 0.258 143 N C 1.176 176.726 175.510 0.068 0.000 1.219 143 N CA -0.153 52.942 53.050 0.075 0.000 0.902 143 N CB 1.399 39.923 38.487 0.062 0.000 1.076 143 N HN 0.323 nan 8.380 nan 0.000 0.455 144 L N 0.243 121.501 121.223 0.058 0.000 2.492 144 L HA 0.063 4.402 4.340 -0.000 0.000 0.223 144 L C 0.701 177.597 176.870 0.043 0.000 1.132 144 L CA 0.903 55.772 54.840 0.048 0.000 0.850 144 L CB -0.048 42.037 42.059 0.043 0.000 0.966 144 L HN 0.446 nan 8.230 nan 0.000 0.454 145 K N -1.216 119.210 120.400 0.043 0.000 2.508 145 K HA 0.102 4.422 4.320 -0.000 0.000 0.260 145 K C 0.498 177.121 176.600 0.038 0.000 0.949 145 K CA -0.454 55.855 56.287 0.038 0.000 0.834 145 K CB 1.934 34.453 32.500 0.031 0.000 1.365 145 K HN -0.125 nan 8.250 nan 0.000 0.437 146 E N 0.371 120.592 120.200 0.035 0.000 2.209 146 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 146 E C -0.429 176.190 176.600 0.032 0.000 0.993 146 E CA 1.087 57.508 56.400 0.035 0.000 0.819 146 E CB 0.299 30.017 29.700 0.031 0.000 0.745 146 E HN 0.374 nan 8.360 nan 0.000 0.477 147 T N -2.057 112.513 114.554 0.028 0.000 3.291 147 T HA 0.408 4.758 4.350 -0.000 0.000 0.344 147 T C -1.626 173.087 174.700 0.022 0.000 1.293 147 T CA 0.384 62.498 62.100 0.024 0.000 1.108 147 T CB 0.017 68.898 68.868 0.021 0.000 1.231 147 T HN 0.611 nan 8.240 nan 0.000 0.474 151 Q N 1.018 120.850 119.800 0.053 0.000 2.340 151 Q HA 0.410 4.750 4.340 -0.000 0.000 0.268 151 Q C -2.534 173.515 176.000 0.081 0.000 1.031 151 Q CA -1.575 54.273 55.803 0.075 0.000 0.804 151 Q CB 3.227 32.006 28.738 0.069 0.000 1.286 151 Q HN 0.170 nan 8.270 nan 0.000 0.448 152 P HA 0.061 nan 4.420 nan 0.000 0.273 152 P C 0.044 177.420 177.300 0.127 0.000 1.250 152 P CA -0.031 63.133 63.100 0.105 0.000 0.793 152 P CB 0.710 32.480 31.700 0.117 0.000 1.011 153 S N -1.740 114.014 115.700 0.090 0.000 2.512 153 S HA 0.290 4.760 4.470 -0.000 0.000 0.216 153 S C 0.463 175.106 174.600 0.072 0.000 1.006 153 S CA -0.160 58.081 58.200 0.068 0.000 0.915 153 S CB -0.041 63.179 63.200 0.033 0.000 0.824 153 S HN 0.309 nan 8.310 nan 0.000 0.497 154 V N 1.481 121.436 119.914 0.068 0.000 3.048 154 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 154 V C -0.535 175.483 176.094 -0.125 0.000 1.214 154 V CA -1.258 61.003 62.300 -0.064 0.000 0.984 154 V CB 1.713 33.369 31.823 -0.278 0.000 1.054 154 V HN 0.286 nan 8.190 nan 0.000 0.430 155 L N 3.344 124.361 121.223 -0.344 0.000 2.605 155 L HA 0.081 4.421 4.340 -0.000 0.000 0.296 155 L C 0.252 176.899 176.870 -0.371 0.000 1.255 155 L CA 1.554 55.951 54.840 -0.740 0.000 0.879 155 L CB 0.047 41.744 42.059 -0.602 0.000 1.124 155 L HN 0.783 nan 8.230 nan 0.000 0.507 156 Q N 3.558 123.165 119.800 -0.322 0.000 2.495 156 Q HA 0.794 5.134 4.340 -0.000 0.000 0.283 156 Q C -1.079 174.842 176.000 -0.131 0.000 1.097 156 Q CA -0.696 55.013 55.803 -0.157 0.000 0.836 156 Q CB 2.296 30.976 28.738 -0.096 0.000 1.426 156 Q HN 0.608 nan 8.270 nan 0.000 0.459 157 V N -2.964 116.907 119.914 -0.072 0.000 3.159 157 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 157 V C -1.035 175.052 176.094 -0.012 0.000 1.190 157 V CA -0.808 61.458 62.300 -0.057 0.000 1.037 157 V CB 2.115 33.896 31.823 -0.069 0.000 1.060 157 V HN 0.522 nan 8.190 nan 0.000 0.437 158 V N 2.014 121.927 119.914 -0.001 0.000 2.851 158 V HA 0.525 4.645 4.120 -0.000 0.000 0.290 158 V C -1.927 174.179 176.094 0.021 0.000 1.330 158 V CA -0.385 61.940 62.300 0.042 0.000 0.944 158 V CB 2.251 34.118 31.823 0.073 0.000 1.090 158 V HN 1.141 nan 8.190 nan 0.000 0.436 159 N N 7.004 125.730 118.700 0.043 0.000 2.419 159 N HA 0.719 5.459 4.740 -0.000 0.000 0.277 159 N C -1.021 174.504 175.510 0.025 0.000 1.006 159 N CA -0.215 52.834 53.050 -0.002 0.000 0.923 159 N CB 1.896 40.398 38.487 0.024 0.000 1.140 159 N HN 0.631 nan 8.380 nan 0.000 0.488 160 L N 1.841 123.036 121.223 -0.046 0.000 2.370 160 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 160 L C -2.445 174.359 176.870 -0.108 0.000 1.002 160 L CA -2.090 52.664 54.840 -0.142 0.000 0.818 160 L CB 2.325 44.390 42.059 0.009 0.000 1.325 160 L HN 0.228 nan 8.230 nan 0.000 0.418 161 P HA 0.320 nan 4.420 nan 0.000 0.276 161 P C -0.579 176.694 177.300 -0.045 0.000 1.244 161 P CA -0.276 62.753 63.100 -0.118 0.000 0.801 161 P CB 0.871 32.460 31.700 -0.185 0.000 1.006 162 I N 0.916 121.477 120.570 -0.015 0.000 2.519 162 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 162 I C 0.459 176.497 176.117 -0.132 0.000 1.047 162 I CA -0.454 60.792 61.300 -0.090 0.000 1.381 162 I CB 0.803 38.693 38.000 -0.185 0.000 1.417 162 I HN -0.008 nan 8.210 nan 0.000 0.540 163 V N 4.808 124.615 119.914 -0.179 0.000 2.834 163 V HA 0.189 4.309 4.120 -0.000 0.000 0.313 163 V C -0.261 175.696 176.094 -0.229 0.000 1.060 163 V CA -0.826 61.326 62.300 -0.247 0.000 0.989 163 V CB 1.754 33.309 31.823 -0.447 0.000 1.041 163 V HN 0.628 nan 8.190 nan 0.000 0.459 164 E N 1.890 121.968 120.200 -0.203 0.000 2.324 164 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 164 E C 0.870 177.384 176.600 -0.142 0.000 1.028 164 E CA -0.018 56.291 56.400 -0.151 0.000 0.890 164 E CB 0.269 29.901 29.700 -0.114 0.000 1.004 164 E HN 0.454 nan 8.360 nan 0.000 0.431 165 R N 4.554 124.998 120.500 -0.094 0.000 2.159 165 R HA -0.214 4.126 4.340 -0.000 0.000 0.249 165 R C -0.768 175.520 176.300 -0.020 0.000 1.136 165 R CA 2.312 58.388 56.100 -0.041 0.000 0.951 165 R CB -1.066 29.238 30.300 0.006 0.000 0.876 165 R HN 0.539 nan 8.270 nan 0.000 0.440 166 P HA -0.134 nan 4.420 nan 0.000 0.215 166 P C 1.270 178.559 177.300 -0.017 0.000 1.153 166 P CA 1.218 64.315 63.100 -0.005 0.000 0.853 166 P CB -0.055 31.638 31.700 -0.011 0.000 0.788 167 V N -0.419 119.448 119.914 -0.079 0.000 2.407 167 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 167 V C 2.725 178.741 176.094 -0.129 0.000 1.055 167 V CA 1.835 64.067 62.300 -0.114 0.000 1.049 167 V CB -1.478 30.216 31.823 -0.215 0.000 0.662 167 V HN 0.180 nan 8.190 nan 0.000 0.455 168 c N -0.631 117.870 118.600 -0.164 0.000 2.453 168 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 168 c C 2.799 177.039 174.090 0.249 0.000 1.262 168 c CA 0.823 57.122 56.329 -0.051 0.000 1.718 168 c CB -0.851 41.575 42.510 -0.141 0.000 2.031 168 c HN 0.503 nan 8.230 nan 0.000 0.480 169 K N 0.974 121.475 120.400 0.169 0.000 2.059 169 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 169 K C 1.197 177.889 176.600 0.154 0.000 1.050 169 K CA 2.178 58.566 56.287 0.169 0.000 0.927 169 K CB -0.452 32.106 32.500 0.097 0.000 0.714 169 K HN 0.445 nan 8.250 nan 0.000 0.447 170 D N -0.745 119.734 120.400 0.131 0.000 2.333 170 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 170 D C 1.674 178.076 176.300 0.170 0.000 0.984 170 D CA 0.513 54.585 54.000 0.119 0.000 0.873 170 D CB 0.041 40.894 40.800 0.088 0.000 0.935 170 D HN 0.149 nan 8.370 nan 0.000 0.521 171 S N -1.139 114.709 115.700 0.247 0.000 2.419 171 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 171 S C 1.025 175.794 174.600 0.282 0.000 1.019 171 S CA 1.224 59.639 58.200 0.358 0.000 0.982 171 S CB 0.098 63.662 63.200 0.607 0.000 0.789 171 S HN 0.235 nan 8.310 nan 0.000 0.490 172 T N -1.379 113.316 114.554 0.235 0.000 2.711 172 T HA 0.419 4.769 4.350 -0.000 0.000 0.302 172 T C 0.197 174.943 174.700 0.077 0.000 1.373 172 T CA -0.738 61.453 62.100 0.152 0.000 1.000 172 T CB 1.148 70.115 68.868 0.164 0.000 1.483 172 T HN 0.016 nan 8.240 nan 0.000 0.499 173 R N 0.229 120.745 120.500 0.026 0.000 2.119 173 R HA 0.240 4.580 4.340 -0.000 0.000 0.222 173 R C 0.626 176.884 176.300 -0.069 0.000 1.088 173 R CA 0.508 56.597 56.100 -0.018 0.000 0.984 173 R CB -0.178 30.105 30.300 -0.029 0.000 0.884 173 R HN 0.550 nan 8.270 nan 0.000 0.447 174 I N 1.654 122.146 120.570 -0.130 0.000 2.634 174 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 174 I C 0.996 177.019 176.117 -0.158 0.000 1.124 174 I CA -0.105 61.053 61.300 -0.236 0.000 1.417 174 I CB 0.521 38.213 38.000 -0.514 0.000 1.396 174 I HN -0.083 nan 8.210 nan 0.000 0.571 175 R N 6.373 126.783 120.500 -0.150 0.000 2.345 175 R HA 0.186 4.526 4.340 -0.000 0.000 0.331 175 R C -0.527 175.750 176.300 -0.039 0.000 1.067 175 R CA -0.526 55.529 56.100 -0.075 0.000 0.962 175 R CB 0.080 30.332 30.300 -0.080 0.000 0.987 175 R HN 0.561 nan 8.270 nan 0.000 0.451 176 I N 2.291 122.885 120.570 0.040 0.000 2.474 176 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 176 I C 0.182 176.373 176.117 0.125 0.000 1.048 176 I CA 0.056 61.442 61.300 0.142 0.000 1.383 176 I CB 1.718 39.913 38.000 0.325 0.000 1.412 176 I HN 0.590 nan 8.210 nan 0.000 0.531 177 T N 1.114 115.754 114.554 0.143 0.000 2.919 177 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 177 T C 0.633 175.415 174.700 0.137 0.000 1.020 177 T CA -0.374 61.788 62.100 0.104 0.000 0.994 177 T CB 1.297 70.199 68.868 0.057 0.000 1.180 177 T HN 0.648 nan 8.240 nan 0.000 0.566 178 D N 0.395 120.852 120.400 0.095 0.000 2.218 178 D HA -0.033 4.606 4.640 -0.000 0.000 0.204 178 D C 0.899 177.283 176.300 0.140 0.000 0.976 178 D CA 0.947 55.006 54.000 0.098 0.000 0.853 178 D CB -0.104 40.721 40.800 0.042 0.000 0.939 178 D HN 0.549 nan 8.370 nan 0.000 0.481 179 N N 0.245 119.022 118.700 0.129 0.000 2.455 179 N HA 0.117 4.857 4.740 -0.000 0.000 0.258 179 N C -0.108 175.549 175.510 0.245 0.000 1.158 179 N CA 0.175 53.328 53.050 0.170 0.000 0.893 179 N CB 0.599 39.128 38.487 0.069 0.000 1.173 179 N HN 0.243 nan 8.380 nan 0.000 0.503 180 M N 0.436 120.208 119.600 0.287 0.000 2.520 180 M HA 0.454 4.934 4.480 -0.000 0.000 0.283 180 M C -1.581 174.858 176.300 0.231 0.000 1.237 180 M CA -0.973 54.461 55.300 0.223 0.000 0.885 180 M CB 2.549 35.344 32.600 0.325 0.000 1.727 180 M HN 0.010 nan 8.290 nan 0.000 0.468 181 F N 0.259 120.220 119.950 0.019 0.000 2.613 181 F HA 0.914 5.441 4.527 -0.000 0.000 0.310 181 F C -0.973 174.630 175.800 -0.328 0.000 1.085 181 F CA -1.481 56.417 58.000 -0.170 0.000 0.945 181 F CB 0.884 39.703 39.000 -0.300 0.000 1.298 181 F HN 0.821 nan 8.300 nan 0.000 0.455 182 c N 1.691 120.116 118.600 -0.291 0.000 2.707 182 c HA 1.033 5.603 4.570 -0.000 0.000 0.313 182 c C -0.622 173.348 174.090 -0.201 0.000 1.209 182 c CA -0.188 55.708 56.329 -0.722 0.000 1.635 182 c CB 0.803 42.307 42.510 -1.677 0.000 2.206 182 c HN 1.603 nan 8.230 nan 0.000 0.485 183 A N 1.537 124.350 122.820 -0.013 0.000 2.488 183 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 183 A C -1.631 176.058 177.584 0.174 0.000 1.044 183 A CA -0.395 51.689 52.037 0.078 0.000 0.693 183 A CB 0.720 19.784 19.000 0.105 0.000 1.272 183 A HN 0.892 nan 8.150 nan 0.000 0.402 184 Y N 1.575 121.985 120.300 0.185 0.000 2.301 184 Y HA 0.285 4.835 4.550 -0.000 0.000 0.325 184 Y C 1.609 177.626 175.900 0.196 0.000 1.203 184 Y CA -0.145 58.048 58.100 0.155 0.000 1.255 184 Y CB 1.393 39.907 38.460 0.089 0.000 1.232 184 Y HN 0.702 nan 8.280 nan 0.000 0.501 185 K N 1.620 122.240 120.400 0.367 0.000 2.432 185 K HA -0.004 4.316 4.320 -0.000 0.000 0.196 185 K C -0.044 176.670 176.600 0.190 0.000 1.038 185 K CA 0.262 56.730 56.287 0.302 0.000 0.986 185 K CB -0.045 32.598 32.500 0.239 0.000 0.782 185 K HN 0.652 nan 8.250 nan 0.000 0.485 186 K N 1.517 121.764 120.400 -0.255 0.000 7.032 186 K HA -0.240 4.080 4.320 -0.000 0.000 0.575 186 K C -0.133 176.289 176.600 -0.296 0.000 2.581 186 K CA 1.275 57.260 56.287 -0.503 0.000 2.024 186 K CB -0.120 31.681 32.500 -1.164 0.000 2.044 186 K HN 0.420 nan 8.250 nan 0.000 0.295 187 R N -0.055 120.361 120.500 -0.140 0.000 2.817 187 R HA 0.843 5.183 4.340 -0.000 0.000 0.268 187 R C -0.238 176.181 176.300 0.199 0.000 1.027 187 R CA -0.776 55.391 56.100 0.112 0.000 0.928 187 R CB 2.221 32.556 30.300 0.059 0.000 1.228 187 R HN 0.846 nan 8.270 nan 0.000 0.469 188 G N 0.367 109.292 108.800 0.208 0.000 2.343 188 G HA2 0.335 4.295 3.960 -0.000 0.000 0.298 188 G HA3 0.335 4.295 3.960 -0.000 0.000 0.298 188 G C -2.169 172.828 174.900 0.161 0.000 1.644 188 G CA -0.495 44.712 45.100 0.179 0.000 0.958 188 G HN 0.638 nan 8.290 nan 0.000 0.702 189 D N -0.660 119.819 120.400 0.130 0.000 2.720 189 D HA 0.596 5.236 4.640 -0.000 0.000 0.239 189 D C -0.029 176.344 176.300 0.123 0.000 1.218 189 D CA 0.388 54.466 54.000 0.130 0.000 0.748 189 D CB 1.893 42.745 40.800 0.087 0.000 1.387 189 D HN 1.096 nan 8.370 nan 0.000 0.438 190 A N 0.908 123.816 122.820 0.148 0.000 2.340 190 A HA 0.618 4.938 4.320 -0.000 0.000 0.268 190 A C 0.149 177.783 177.584 0.084 0.000 1.100 190 A CA -0.320 51.795 52.037 0.130 0.000 0.803 190 A CB 0.814 19.925 19.000 0.185 0.000 1.043 190 A HN 0.600 nan 8.150 nan 0.000 0.488 191 c N 0.559 119.209 118.600 0.084 0.000 3.119 191 c HA 0.661 5.230 4.570 -0.000 0.000 0.359 191 c C 0.180 174.323 174.090 0.088 0.000 1.486 191 c CA -0.494 55.880 56.329 0.074 0.000 1.556 191 c CB 0.911 43.462 42.510 0.069 0.000 2.063 191 c HN 1.002 nan 8.230 nan 0.000 0.454 192 E N 0.147 120.398 120.200 0.085 0.000 2.481 192 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 192 E C 0.985 177.648 176.600 0.105 0.000 0.992 192 E CA 2.099 58.557 56.400 0.097 0.000 0.938 192 E CB 0.098 29.845 29.700 0.079 0.000 0.933 192 E HN 1.186 nan 8.360 nan 0.000 0.453 193 G N 2.936 111.809 108.800 0.122 0.000 2.258 193 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.233 193 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.233 193 G C 0.829 175.820 174.900 0.152 0.000 1.006 193 G CA 0.254 45.429 45.100 0.125 0.000 0.620 193 G HN 0.571 nan 8.290 nan 0.000 0.511 194 D N 1.210 121.698 120.400 0.147 0.000 2.277 194 D HA 0.175 4.815 4.640 -0.000 0.000 0.208 194 D C 1.568 177.965 176.300 0.161 0.000 0.962 194 D CA 0.886 54.978 54.000 0.153 0.000 0.865 194 D CB -0.089 40.792 40.800 0.135 0.000 0.939 194 D HN 0.394 nan 8.370 nan 0.000 0.510 195 S N -0.687 115.110 115.700 0.162 0.000 2.571 195 S HA 0.224 4.694 4.470 -0.000 0.000 0.298 195 S C 1.623 176.289 174.600 0.110 0.000 1.280 195 S CA 0.951 59.237 58.200 0.143 0.000 1.052 195 S CB 0.730 63.995 63.200 0.109 0.000 0.799 195 S HN 0.495 nan 8.310 nan 0.000 0.501 196 G N 2.064 110.930 108.800 0.110 0.000 2.320 196 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 196 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 196 G C 0.463 175.468 174.900 0.175 0.000 1.033 196 G CA 0.080 45.253 45.100 0.121 0.000 0.620 196 G HN 1.236 nan 8.290 nan 0.000 0.517 197 G N 1.702 110.612 108.800 0.185 0.000 2.414 197 G HA2 0.467 4.427 3.960 -0.000 0.000 0.236 197 G HA3 0.467 4.427 3.960 -0.000 0.000 0.236 197 G C -1.843 173.193 174.900 0.226 0.000 1.293 197 G CA 0.136 45.353 45.100 0.195 0.000 0.869 197 G HN 0.370 nan 8.290 nan 0.000 0.556 198 P HA 0.144 nan 4.420 nan 0.000 0.276 198 P C -0.808 176.635 177.300 0.237 0.000 1.230 198 P CA -0.340 62.896 63.100 0.228 0.000 0.776 198 P CB 0.813 32.644 31.700 0.219 0.000 0.888 199 F N 5.323 125.331 119.950 0.096 0.000 2.303 199 F HA 0.334 4.861 4.527 -0.000 0.000 0.368 199 F C -0.351 175.484 175.800 0.059 0.000 1.105 199 F CA -0.807 57.203 58.000 0.018 0.000 1.153 199 F CB 0.232 39.152 39.000 -0.132 0.000 1.362 199 F HN 0.089 nan 8.300 nan 0.000 0.511 200 V N 4.170 124.033 119.914 -0.086 0.000 2.834 200 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 200 V C -0.316 175.813 176.094 0.058 0.000 1.060 200 V CA -0.926 61.393 62.300 0.032 0.000 0.989 200 V CB 1.910 33.716 31.823 -0.028 0.000 1.041 200 V HN 0.703 nan 8.190 nan 0.000 0.459 201 M N 2.587 122.333 119.600 0.244 0.000 2.457 201 M HA 0.518 4.998 4.480 -0.000 0.000 0.300 201 M C -0.781 175.597 176.300 0.130 0.000 1.141 201 M CA -0.570 54.829 55.300 0.166 0.000 0.901 201 M CB 2.625 35.264 32.600 0.065 0.000 1.687 201 M HN 0.874 nan 8.290 nan 0.000 0.449 202 K N 0.946 121.169 120.400 -0.296 0.000 2.143 202 K HA 0.429 4.749 4.320 -0.000 0.000 0.272 202 K C -0.003 176.376 176.600 -0.367 0.000 1.001 202 K CA -0.160 55.643 56.287 -0.806 0.000 0.915 202 K CB 1.803 33.467 32.500 -1.394 0.000 1.047 202 K HN 0.713 nan 8.250 nan 0.000 0.458 203 S N 2.194 117.755 115.700 -0.233 0.000 3.530 203 S HA -0.057 4.413 4.470 -0.000 0.000 0.180 203 S C 0.873 175.372 174.600 -0.168 0.000 0.889 203 S CA 0.549 58.658 58.200 -0.152 0.000 1.478 203 S CB -0.370 62.822 63.200 -0.013 0.000 0.612 203 S HN 1.054 nan 8.310 nan 0.000 0.615 204 N N 1.328 120.010 118.700 -0.030 0.000 1.931 204 N HA -0.395 4.345 4.740 -0.000 0.000 0.222 204 N C -0.065 175.427 175.510 -0.030 0.000 1.440 204 N CA 2.171 55.216 53.050 -0.009 0.000 0.857 204 N CB -1.354 37.152 38.487 0.032 0.000 1.363 204 N HN 0.651 nan 8.380 nan 0.000 0.660 205 N N -1.745 116.911 118.700 -0.073 0.000 2.925 205 N HA -0.115 4.625 4.740 -0.000 0.000 0.244 205 N C -0.929 174.485 175.510 -0.159 0.000 1.000 205 N CA 1.136 54.100 53.050 -0.144 0.000 0.895 205 N CB -0.618 37.808 38.487 -0.102 0.000 1.119 205 N HN 0.456 nan 8.380 nan 0.000 0.569 206 R N -0.617 119.839 120.500 -0.074 0.000 2.500 206 R HA 0.343 4.683 4.340 -0.000 0.000 0.277 206 R C -0.052 176.145 176.300 -0.170 0.000 1.026 206 R CA -0.221 55.809 56.100 -0.117 0.000 1.058 206 R CB 0.368 30.557 30.300 -0.184 0.000 1.078 206 R HN 0.129 nan 8.270 nan 0.000 0.509 207 W N 1.087 122.250 121.300 -0.229 0.000 2.376 207 W HA 0.285 4.945 4.660 -0.000 0.000 0.322 207 W C -0.375 175.888 176.519 -0.425 0.000 1.160 207 W CA -0.166 57.041 57.345 -0.231 0.000 1.218 207 W CB 0.760 30.015 29.460 -0.341 0.000 1.205 207 W HN 0.363 nan 8.180 nan 0.000 0.559 208 Y N 1.302 121.624 120.300 0.037 0.000 2.373 208 Y HA 0.171 4.721 4.550 -0.000 0.000 0.336 208 Y C 0.002 175.894 175.900 -0.013 0.000 0.979 208 Y CA -1.370 56.715 58.100 -0.026 0.000 1.080 208 Y CB 1.827 40.292 38.460 0.008 0.000 1.190 208 Y HN 0.300 nan 8.280 nan 0.000 0.446 209 Q N 3.746 123.589 119.800 0.071 0.000 2.263 209 Q HA 0.123 4.463 4.340 -0.000 0.000 0.270 209 Q C 0.343 176.491 176.000 0.248 0.000 1.104 209 Q CA 0.367 56.234 55.803 0.108 0.000 0.909 209 Q CB 0.505 29.298 28.738 0.091 0.000 1.214 209 Q HN 0.760 nan 8.270 nan 0.000 0.400 210 M N 1.999 121.790 119.600 0.317 0.000 2.615 210 M HA 0.309 4.789 4.480 -0.000 0.000 0.262 210 M C 0.753 177.312 176.300 0.431 0.000 1.198 210 M CA 0.512 56.005 55.300 0.321 0.000 1.165 210 M CB 0.614 33.336 32.600 0.204 0.000 1.310 210 M HN 0.621 nan 8.290 nan 0.000 0.494 211 G N 0.789 109.872 108.800 0.472 0.000 2.788 211 G HA2 0.730 4.690 3.960 -0.000 0.000 0.293 211 G HA3 0.730 4.690 3.960 -0.000 0.000 0.293 211 G C -1.614 173.456 174.900 0.283 0.000 1.392 211 G CA -0.637 44.658 45.100 0.325 0.000 0.810 211 G HN 0.128 nan 8.290 nan 0.000 0.508 212 I N 0.270 120.973 120.570 0.222 0.000 2.533 212 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 212 I C -0.033 176.250 176.117 0.277 0.000 1.056 212 I CA -1.079 60.370 61.300 0.248 0.000 1.057 212 I CB 2.439 40.545 38.000 0.177 0.000 1.240 212 I HN 0.156 nan 8.210 nan 0.000 0.423 213 V N 5.049 125.151 119.914 0.314 0.000 2.479 213 V HA -0.098 4.022 4.120 -0.000 0.000 0.284 213 V C 1.113 177.249 176.094 0.070 0.000 0.981 213 V CA 0.884 63.269 62.300 0.141 0.000 1.139 213 V CB 0.410 32.350 31.823 0.195 0.000 0.947 213 V HN 0.979 nan 8.190 nan 0.000 0.468 214 S N 5.796 121.455 115.700 -0.068 0.000 2.357 214 S HA 0.228 4.698 4.470 -0.000 0.000 0.209 214 S C 0.469 175.250 174.600 0.300 0.000 1.023 214 S CA 0.653 58.970 58.200 0.195 0.000 0.933 214 S CB 0.266 63.626 63.200 0.266 0.000 0.897 214 S HN 0.897 nan 8.310 nan 0.000 0.529 215 W N -0.945 120.320 121.300 -0.058 0.000 3.192 215 W HA 0.583 5.243 4.660 -0.000 0.000 0.418 215 W C -0.117 176.375 176.519 -0.046 0.000 1.041 215 W CA -0.211 57.093 57.345 -0.069 0.000 1.305 215 W CB 0.079 29.470 29.460 -0.114 0.000 1.437 215 W HN 0.634 nan 8.180 nan 0.000 0.638 216 G N 0.348 109.401 108.800 0.421 0.000 2.368 216 G HA2 0.322 4.282 3.960 -0.000 0.000 0.302 216 G HA3 0.322 4.282 3.960 -0.000 0.000 0.302 216 G C -2.050 173.075 174.900 0.375 0.000 1.329 216 G CA -0.870 44.339 45.100 0.181 0.000 0.935 216 G HN 0.540 nan 8.290 nan 0.000 0.590 220 c N 0.729 119.352 118.600 0.037 0.000 2.777 220 c HA 0.726 5.296 4.570 -0.000 0.000 0.229 220 c C -0.222 173.884 174.090 0.027 0.000 1.210 220 c CA -0.752 55.598 56.329 0.034 0.000 0.959 220 c CB -0.921 41.615 42.510 0.044 0.000 1.835 220 c HN 0.708 nan 8.230 nan 0.000 0.690 221 R N 0.269 120.760 120.500 -0.016 0.000 3.112 221 R HA 0.167 4.507 4.340 -0.000 0.000 0.271 221 R C -2.316 173.944 176.300 -0.066 0.000 1.008 221 R CA -0.480 55.605 56.100 -0.025 0.000 0.903 221 R CB 0.717 31.011 30.300 -0.012 0.000 1.267 221 R HN 0.218 nan 8.270 nan 0.000 0.514 222 D N 0.463 120.834 120.400 -0.048 0.000 2.295 222 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 222 D C 1.250 177.500 176.300 -0.083 0.000 1.154 222 D CA 1.359 55.321 54.000 -0.063 0.000 0.857 222 D CB 1.243 42.030 40.800 -0.021 0.000 1.117 222 D HN 0.757 nan 8.370 nan 0.000 0.468 223 G N 2.310 111.004 108.800 -0.177 0.000 2.157 223 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.239 223 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.239 223 G C 0.245 174.982 174.900 -0.271 0.000 0.982 223 G CA -0.148 44.860 45.100 -0.155 0.000 0.650 223 G HN 0.436 nan 8.290 nan 0.000 0.527 224 K N -0.375 119.768 120.400 -0.429 0.000 2.208 224 K HA 0.718 5.038 4.320 -0.000 0.000 0.247 224 K C -0.817 175.387 176.600 -0.661 0.000 0.953 224 K CA -0.691 55.436 56.287 -0.267 0.000 0.837 224 K CB 1.804 34.276 32.500 -0.046 0.000 1.131 224 K HN 0.178 nan 8.250 nan 0.000 0.431 225 Y N -1.064 119.288 120.300 0.086 0.000 2.630 225 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 225 Y C 0.787 176.621 175.900 -0.110 0.000 1.051 225 Y CA -1.028 57.038 58.100 -0.058 0.000 1.121 225 Y CB 1.764 40.109 38.460 -0.191 0.000 1.299 225 Y HN 0.702 nan 8.280 nan 0.000 0.498 226 G N 0.599 109.345 108.800 -0.092 0.000 2.356 226 G HA2 0.548 4.508 3.960 -0.000 0.000 0.322 226 G HA3 0.548 4.508 3.960 -0.000 0.000 0.322 226 G C -1.591 172.888 174.900 -0.703 0.000 1.125 226 G CA -0.301 44.609 45.100 -0.318 0.000 0.885 226 G HN 0.273 nan 8.290 nan 0.000 0.467 227 F N 0.366 119.585 119.950 -1.218 0.000 2.399 227 F HA 0.620 5.147 4.527 -0.000 0.000 0.328 227 F C -0.196 174.820 175.800 -1.306 0.000 1.084 227 F CA -0.382 56.924 58.000 -1.156 0.000 1.053 227 F CB 1.702 39.840 39.000 -1.436 0.000 1.209 227 F HN 0.328 nan 8.300 nan 0.000 0.502 228 Y N -0.497 119.441 120.300 -0.603 0.000 2.512 228 Y HA 0.381 4.931 4.550 -0.000 0.000 0.348 228 Y C 0.207 175.785 175.900 -0.538 0.000 0.990 228 Y CA -1.231 56.459 58.100 -0.685 0.000 1.033 228 Y CB 1.641 39.287 38.460 -1.356 0.000 1.259 228 Y HN 0.407 nan 8.280 nan 0.000 0.461 229 T N 2.043 116.542 114.554 -0.091 0.000 2.926 229 T HA -0.042 4.308 4.350 -0.000 0.000 0.307 229 T C -0.268 174.454 174.700 0.037 0.000 1.059 229 T CA -0.051 62.063 62.100 0.023 0.000 1.122 229 T CB -0.043 68.887 68.868 0.103 0.000 0.972 229 T HN 0.446 nan 8.240 nan 0.000 0.545 230 H N 3.742 122.864 119.070 0.087 0.000 3.067 230 H HA 0.180 4.736 4.556 -0.000 0.000 0.265 230 H C 1.023 176.493 175.328 0.236 0.000 1.234 230 H CA -0.419 55.773 56.048 0.239 0.000 1.452 230 H CB -0.019 29.885 29.762 0.238 0.000 1.527 230 H HN 0.351 nan 8.280 nan 0.000 0.486 231 V N 6.130 126.301 119.914 0.428 0.000 2.343 231 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 231 V C 2.159 178.486 176.094 0.389 0.000 1.051 231 V CA 1.672 64.182 62.300 0.351 0.000 1.036 231 V CB -0.851 31.146 31.823 0.290 0.000 0.654 231 V HN 0.598 nan 8.190 nan 0.000 0.451 232 F N 1.341 121.540 119.950 0.416 0.000 2.043 232 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 232 F C 2.630 178.510 175.800 0.134 0.000 1.118 232 F CA 1.948 60.113 58.000 0.274 0.000 1.202 232 F CB -0.405 38.763 39.000 0.280 0.000 0.965 232 F HN -0.019 nan 8.300 nan 0.000 0.482 233 R N 0.432 120.985 120.500 0.088 0.000 2.226 233 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 233 R C 1.451 177.702 176.300 -0.082 0.000 1.161 233 R CA 1.376 57.406 56.100 -0.117 0.000 0.997 233 R CB -0.932 29.241 30.300 -0.213 0.000 0.870 233 R HN 0.410 nan 8.270 nan 0.000 0.465 234 L N -0.136 121.090 121.223 0.004 0.000 3.017 234 L HA 0.224 4.564 4.340 -0.000 0.000 0.255 234 L C 1.770 178.712 176.870 0.120 0.000 1.247 234 L CA -0.246 54.646 54.840 0.087 0.000 1.038 234 L CB 0.290 42.424 42.059 0.125 0.000 1.380 234 L HN -0.140 nan 8.230 nan 0.000 0.548 235 K N 1.430 121.781 120.400 -0.082 0.000 2.057 235 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 235 K C 2.054 178.612 176.600 -0.071 0.000 1.049 235 K CA 1.511 57.718 56.287 -0.133 0.000 0.931 235 K CB 0.202 32.466 32.500 -0.394 0.000 0.714 235 K HN 0.275 nan 8.250 nan 0.000 0.440 236 K N -0.282 120.085 120.400 -0.055 0.000 2.026 236 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 236 K C 2.011 178.638 176.600 0.046 0.000 1.048 236 K CA 1.649 57.926 56.287 -0.016 0.000 0.929 236 K CB -0.363 32.136 32.500 -0.000 0.000 0.713 236 K HN 0.251 nan 8.250 nan 0.000 0.439 237 W N 1.697 122.964 121.300 -0.055 0.000 2.338 237 W HA -0.195 4.465 4.660 -0.000 0.000 0.304 237 W C 1.472 177.920 176.519 -0.119 0.000 1.212 237 W CA 1.677 58.985 57.345 -0.061 0.000 1.264 237 W CB -0.236 29.229 29.460 0.008 0.000 1.142 237 W HN 0.040 nan 8.180 nan 0.000 0.512 238 I N 0.819 121.411 120.570 0.037 0.000 2.087 238 I HA -0.440 3.730 4.170 -0.000 0.000 0.240 238 I C 2.428 178.278 176.117 -0.446 0.000 1.054 238 I CA 2.327 63.461 61.300 -0.277 0.000 1.311 238 I CB -0.790 37.174 38.000 -0.061 0.000 1.024 238 I HN 0.123 nan 8.210 nan 0.000 0.402 239 Q N 0.005 119.636 119.800 -0.282 0.000 2.245 239 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 239 Q C 2.116 177.944 176.000 -0.287 0.000 0.955 239 Q CA 0.729 56.367 55.803 -0.275 0.000 0.870 239 Q CB -0.128 28.512 28.738 -0.164 0.000 0.945 239 Q HN 0.381 nan 8.270 nan 0.000 0.461 240 K N 1.025 121.264 120.400 -0.268 0.000 2.097 240 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 240 K C 2.032 178.424 176.600 -0.346 0.000 1.049 240 K CA 1.501 57.648 56.287 -0.232 0.000 0.933 240 K CB -0.015 32.402 32.500 -0.139 0.000 0.717 240 K HN 0.254 nan 8.250 nan 0.000 0.442 241 V N -0.910 118.653 119.914 -0.585 0.000 2.488 241 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 241 V C 1.929 177.623 176.094 -0.667 0.000 1.046 241 V CA 1.051 62.922 62.300 -0.714 0.000 1.053 241 V CB -0.225 30.925 31.823 -1.121 0.000 0.679 241 V HN 0.264 nan 8.190 nan 0.000 0.458 242 I N 2.219 122.359 120.570 -0.718 0.000 2.162 242 I HA -0.139 4.031 4.170 -0.000 0.000 0.238 242 I C 2.123 178.115 176.117 -0.208 0.000 1.076 242 I CA 2.162 63.070 61.300 -0.653 0.000 1.353 242 I CB -0.328 37.184 38.000 -0.814 0.000 1.063 242 I HN 0.574 nan 8.210 nan 0.000 0.408 243 D N -0.331 119.953 120.400 -0.194 0.000 2.338 243 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 243 D C 1.607 177.864 176.300 -0.072 0.000 1.095 243 D CA 0.174 54.126 54.000 -0.080 0.000 0.888 243 D CB -0.174 40.587 40.800 -0.065 0.000 0.899 243 D HN 0.424 nan 8.370 nan 0.000 0.525 244 Q N -0.268 119.462 119.800 -0.117 0.000 1.937 244 Q HA 0.143 4.483 4.340 -0.000 0.000 0.198 244 Q C 0.310 176.293 176.000 -0.027 0.000 0.977 244 Q CA 1.149 56.894 55.803 -0.097 0.000 0.836 244 Q CB 0.061 28.693 28.738 -0.177 0.000 0.899 244 Q HN 0.340 nan 8.270 nan 0.000 0.437 245 F N 0.000 119.952 119.950 0.004 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.044 58.000 0.073 0.000 1.383 245 F CB 0.000 nan 39.000 nan 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574