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 2w9e_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGSSVKI ScKASRNTFT DYNLDWVKQS HGKTLEWIGN DATA SEQUENCE VYPNNGVTGY NQKFRGKATL TVDKSSSTAY MELHSLTSED SAVYYcALYY DATA SEQUENCE YDVSYWGQGT LVTVSSAKTT PPSVYPLAPG SAAQTNSVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSQSVTcNVA DATA SEQUENCE HPASSTAVDK KIAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.444 176.600 -0.261 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 2 V N 3.174 122.773 119.914 -0.526 0.000 2.555 2 V HA 0.440 4.559 4.120 -0.002 0.000 0.286 2 V C 0.250 175.933 176.094 -0.685 0.000 1.044 2 V CA -0.012 61.904 62.300 -0.640 0.000 1.026 2 V CB 1.035 32.434 31.823 -0.707 0.000 0.981 2 V HN 0.292 nan 8.190 nan 0.000 0.480 3 Q N 3.815 123.379 119.800 -0.393 0.000 2.241 3 Q HA 0.512 4.851 4.340 -0.002 0.000 0.254 3 Q C -1.077 174.781 176.000 -0.236 0.000 0.917 3 Q CA -0.172 55.473 55.803 -0.263 0.000 0.919 3 Q CB 1.404 30.045 28.738 -0.162 0.000 1.237 3 Q HN 0.725 nan 8.270 nan 0.000 0.434 4 L N 4.376 125.500 121.223 -0.165 0.000 2.324 4 L HA 0.412 4.751 4.340 -0.002 0.000 0.274 4 L C -0.711 176.111 176.870 -0.080 0.000 1.012 4 L CA -0.476 54.285 54.840 -0.131 0.000 0.859 4 L CB 1.539 43.532 42.059 -0.112 0.000 1.224 4 L HN 0.678 nan 8.230 nan 0.000 0.429 5 Q N 2.635 122.385 119.800 -0.084 0.000 2.256 5 Q HA 0.416 4.755 4.340 -0.002 0.000 0.257 5 Q C -1.104 174.864 176.000 -0.054 0.000 0.936 5 Q CA -0.427 55.343 55.803 -0.054 0.000 0.903 5 Q CB 1.963 30.671 28.738 -0.050 0.000 1.263 5 Q HN 0.501 nan 8.270 nan 0.000 0.440 6 Q N 0.899 120.682 119.800 -0.027 0.000 2.345 6 Q HA 0.442 4.781 4.340 -0.002 0.000 0.268 6 Q C -0.694 175.306 176.000 -0.000 0.000 1.054 6 Q CA -0.914 54.885 55.803 -0.007 0.000 0.835 6 Q CB 2.048 30.797 28.738 0.018 0.000 1.339 6 Q HN 0.828 nan 8.270 nan 0.000 0.447 7 S N 0.231 115.938 115.700 0.011 0.000 2.569 7 S HA 0.256 4.725 4.470 -0.002 0.000 0.274 7 S C 0.706 175.303 174.600 -0.005 0.000 1.353 7 S CA -0.418 57.785 58.200 0.004 0.000 1.023 7 S CB 0.338 63.547 63.200 0.016 0.000 0.876 7 S HN 0.736 nan 8.310 nan 0.000 0.540 8 G N 1.195 109.983 108.800 -0.019 0.000 2.750 8 G HA2 0.372 4.331 3.960 -0.002 0.000 0.250 8 G HA3 0.372 4.331 3.960 -0.002 0.000 0.250 8 G C -2.422 172.455 174.900 -0.038 0.000 1.230 8 G CA -1.198 43.880 45.100 -0.036 0.000 0.883 8 G HN 0.695 nan 8.290 nan 0.000 0.573 9 P HA 0.171 nan 4.420 nan 0.000 0.271 9 P C -0.571 176.694 177.300 -0.058 0.000 1.220 9 P CA 0.124 63.188 63.100 -0.060 0.000 0.768 9 P CB 1.187 32.829 31.700 -0.096 0.000 0.848 10 E N 2.239 122.419 120.200 -0.035 0.000 2.214 10 E HA 0.396 4.745 4.350 -0.002 0.000 0.274 10 E C -0.523 176.067 176.600 -0.017 0.000 0.977 10 E CA -0.943 55.441 56.400 -0.026 0.000 0.827 10 E CB 1.586 31.273 29.700 -0.022 0.000 1.130 10 E HN 0.302 nan 8.360 nan 0.000 0.394 11 L N 2.618 123.839 121.223 -0.004 0.000 2.319 11 L HA 0.346 4.685 4.340 -0.002 0.000 0.281 11 L C -1.284 175.615 176.870 0.048 0.000 1.005 11 L CA -0.826 54.032 54.840 0.030 0.000 0.828 11 L CB 1.435 43.523 42.059 0.048 0.000 1.227 11 L HN 0.227 nan 8.230 nan 0.000 0.415 12 V N 3.540 123.489 119.914 0.059 0.000 2.604 12 V HA 0.551 4.670 4.120 -0.002 0.000 0.305 12 V C 0.069 176.205 176.094 0.069 0.000 1.043 12 V CA -1.130 61.200 62.300 0.050 0.000 0.888 12 V CB 1.596 33.434 31.823 0.026 0.000 0.995 12 V HN 0.602 nan 8.190 nan 0.000 0.429 13 K N 4.133 124.567 120.400 0.058 0.000 2.382 13 K HA 0.325 4.644 4.320 -0.002 0.000 0.275 13 K C -2.566 174.062 176.600 0.047 0.000 1.009 13 K CA -1.181 55.140 56.287 0.055 0.000 0.970 13 K CB 0.220 32.746 32.500 0.042 0.000 0.934 13 K HN 0.439 nan 8.250 nan 0.000 0.479 14 P HA 0.059 nan 4.420 nan 0.000 0.268 14 P C 0.503 177.822 177.300 0.032 0.000 1.205 14 P CA 0.413 63.539 63.100 0.043 0.000 0.771 14 P CB 0.897 32.623 31.700 0.042 0.000 0.858 15 G N 1.060 109.878 108.800 0.030 0.000 2.268 15 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.240 15 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.240 15 G C 0.679 175.591 174.900 0.021 0.000 1.010 15 G CA 0.211 45.325 45.100 0.023 0.000 0.618 15 G HN 0.593 nan 8.290 nan 0.000 0.516 16 S N -0.124 115.588 115.700 0.019 0.000 2.640 16 S HA 0.714 5.183 4.470 -0.002 0.000 0.262 16 S C 0.634 175.234 174.600 0.000 0.000 1.232 16 S CA 0.502 58.708 58.200 0.009 0.000 0.988 16 S CB 1.297 64.501 63.200 0.008 0.000 1.034 16 S HN 1.646 nan 8.310 nan 0.000 0.569 17 S N -0.641 115.046 115.700 -0.021 0.000 2.599 17 S HA 0.809 5.278 4.470 -0.002 0.000 0.294 17 S C -1.082 173.466 174.600 -0.086 0.000 1.094 17 S CA -0.702 57.461 58.200 -0.062 0.000 0.931 17 S CB 1.620 64.771 63.200 -0.082 0.000 1.093 17 S HN 0.534 nan 8.310 nan 0.000 0.488 18 V N 0.861 120.695 119.914 -0.132 0.000 2.925 18 V HA 0.680 4.799 4.120 -0.002 0.000 0.311 18 V C -1.374 174.613 176.094 -0.179 0.000 1.104 18 V CA -0.796 61.427 62.300 -0.128 0.000 0.954 18 V CB 2.211 33.975 31.823 -0.098 0.000 1.022 18 V HN 1.072 nan 8.190 nan 0.000 0.427 19 K N 6.486 126.806 120.400 -0.134 0.000 2.449 19 K HA 0.561 4.880 4.320 -0.002 0.000 0.257 19 K C -0.479 176.089 176.600 -0.053 0.000 0.989 19 K CA -0.580 55.633 56.287 -0.124 0.000 0.916 19 K CB 1.015 33.456 32.500 -0.099 0.000 1.136 19 K HN 0.745 nan 8.250 nan 0.000 0.439 20 I N 0.847 121.349 120.570 -0.113 0.000 2.499 20 I HA 0.450 4.619 4.170 -0.002 0.000 0.296 20 I C -0.043 176.094 176.117 0.033 0.000 0.992 20 I CA -0.452 60.822 61.300 -0.043 0.000 1.297 20 I CB 1.755 39.709 38.000 -0.077 0.000 1.410 20 I HN 0.516 nan 8.210 nan 0.000 0.507 21 S N 4.870 120.609 115.700 0.065 0.000 2.726 21 S HA 0.762 5.231 4.470 -0.002 0.000 0.308 21 S C -0.717 173.900 174.600 0.028 0.000 1.115 21 S CA -0.702 57.461 58.200 -0.062 0.000 0.965 21 S CB 1.770 64.867 63.200 -0.171 0.000 1.145 21 S HN 1.065 nan 8.310 nan 0.000 0.532 22 c N 1.877 120.420 118.600 -0.095 0.000 2.924 22 c HA 0.687 5.255 4.570 -0.002 0.000 0.400 22 c C -1.722 172.280 174.090 -0.147 0.000 1.032 22 c CA -0.547 55.725 56.329 -0.096 0.000 1.236 22 c CB -0.042 42.374 42.510 -0.156 0.000 1.660 22 c HN 1.223 nan 8.230 nan 0.000 0.510 23 K N 4.743 125.066 120.400 -0.128 0.000 2.413 23 K HA 0.800 5.118 4.320 -0.002 0.000 0.257 23 K C -0.205 176.321 176.600 -0.125 0.000 0.946 23 K CA -0.188 56.031 56.287 -0.113 0.000 0.823 23 K CB 1.757 34.201 32.500 -0.093 0.000 1.109 23 K HN 1.012 nan 8.250 nan 0.000 0.427 24 A N 3.038 125.782 122.820 -0.126 0.000 2.513 24 A HA 0.192 4.511 4.320 -0.002 0.000 0.274 24 A C -0.350 177.130 177.584 -0.173 0.000 1.115 24 A CA -0.162 51.763 52.037 -0.188 0.000 0.792 24 A CB -0.726 18.146 19.000 -0.213 0.000 1.053 24 A HN 0.735 nan 8.150 nan 0.000 0.515 25 S N 2.782 118.364 115.700 -0.197 0.000 2.433 25 S HA 0.615 5.083 4.470 -0.002 0.000 0.310 25 S C 0.152 174.627 174.600 -0.210 0.000 1.097 25 S CA -0.973 57.125 58.200 -0.170 0.000 1.103 25 S CB 1.098 64.216 63.200 -0.137 0.000 0.992 25 S HN 0.720 nan 8.310 nan 0.000 0.469 26 R N 0.037 120.424 120.500 -0.188 0.000 3.423 26 R HA -0.186 4.153 4.340 -0.002 0.000 0.271 26 R C -0.621 175.491 176.300 -0.313 0.000 1.093 26 R CA 0.589 56.561 56.100 -0.214 0.000 0.730 26 R CB -2.358 27.827 30.300 -0.191 0.000 1.190 26 R HN 0.799 nan 8.270 nan 0.000 0.437 27 N N 0.010 118.516 118.700 -0.323 0.000 2.458 27 N HA 0.138 4.877 4.740 -0.002 0.000 0.270 27 N C 1.017 176.274 175.510 -0.420 0.000 1.102 27 N CA 0.496 53.275 53.050 -0.452 0.000 0.967 27 N CB 1.094 39.360 38.487 -0.368 0.000 1.078 27 N HN 0.261 nan 8.380 nan 0.000 0.471 28 T N 0.487 114.653 114.554 -0.647 0.000 3.054 28 T HA 0.248 4.597 4.350 -0.002 0.000 0.255 28 T C -0.048 174.442 174.700 -0.348 0.000 1.035 28 T CA -0.255 61.586 62.100 -0.431 0.000 0.941 28 T CB -0.440 68.212 68.868 -0.359 0.000 1.026 28 T HN 0.231 nan 8.240 nan 0.000 0.533 29 F N 3.555 123.361 119.950 -0.240 0.000 2.466 29 F HA 0.379 4.905 4.527 -0.002 0.000 0.363 29 F C 1.846 177.630 175.800 -0.027 0.000 1.109 29 F CA -0.969 56.830 58.000 -0.336 0.000 1.161 29 F CB 0.062 38.713 39.000 -0.581 0.000 1.117 29 F HN 0.042 nan 8.300 nan 0.000 0.539 30 T N 0.891 115.539 114.554 0.156 0.000 2.555 30 T HA -0.194 4.155 4.350 -0.002 0.000 0.264 30 T C 0.425 175.261 174.700 0.226 0.000 1.083 30 T CA 1.747 63.946 62.100 0.164 0.000 1.179 30 T CB -0.479 68.462 68.868 0.122 0.000 0.863 30 T HN 0.666 nan 8.240 nan 0.000 0.412 31 D N 0.478 121.029 120.400 0.252 0.000 2.494 31 D HA 0.527 5.166 4.640 -0.002 0.000 0.259 31 D C -0.460 176.106 176.300 0.444 0.000 1.109 31 D CA -1.087 53.035 54.000 0.205 0.000 1.040 31 D CB 0.628 41.538 40.800 0.183 0.000 1.175 31 D HN 0.600 nan 8.370 nan 0.000 0.584 32 Y N -4.093 116.421 120.300 0.356 0.000 2.993 32 Y HA 0.270 4.818 4.550 -0.002 0.000 0.413 32 Y C -2.234 173.782 175.900 0.194 0.000 1.115 32 Y CA -1.407 56.900 58.100 0.344 0.000 1.316 32 Y CB 0.257 38.862 38.460 0.242 0.000 1.601 32 Y HN 0.653 nan 8.280 nan 0.000 0.503 33 N N 1.017 119.878 118.700 0.268 0.000 2.342 33 N HA 0.629 5.368 4.740 -0.002 0.000 0.293 33 N C -1.964 173.561 175.510 0.026 0.000 1.026 33 N CA -0.732 52.226 53.050 -0.155 0.000 0.857 33 N CB 1.482 39.795 38.487 -0.290 0.000 1.256 33 N HN 0.753 nan 8.380 nan 0.000 0.484 34 L N 2.945 124.096 121.223 -0.120 0.000 2.276 34 L HA 0.313 4.652 4.340 -0.002 0.000 0.286 34 L C -0.642 176.132 176.870 -0.161 0.000 1.024 34 L CA -0.693 54.069 54.840 -0.129 0.000 0.826 34 L CB 1.083 43.064 42.059 -0.130 0.000 1.211 34 L HN 0.480 nan 8.230 nan 0.000 0.422 35 D N 2.588 122.901 120.400 -0.146 0.000 2.255 35 D HA 0.241 4.880 4.640 -0.002 0.000 0.249 35 D C -1.052 175.027 176.300 -0.368 0.000 1.078 35 D CA 0.151 54.125 54.000 -0.042 0.000 0.896 35 D CB 1.056 41.967 40.800 0.184 0.000 1.194 35 D HN 0.172 nan 8.370 nan 0.000 0.429 36 W N 1.600 122.791 121.300 -0.182 0.000 2.475 36 W HA 0.517 5.176 4.660 -0.002 0.000 0.317 36 W C -0.685 175.692 176.519 -0.237 0.000 1.046 36 W CA -0.678 56.532 57.345 -0.226 0.000 1.215 36 W CB 1.307 30.616 29.460 -0.253 0.000 1.335 36 W HN -0.059 nan 8.180 nan 0.000 0.471 37 V N 3.597 123.578 119.914 0.112 0.000 2.709 37 V HA 0.410 4.528 4.120 -0.002 0.000 0.308 37 V C -0.364 175.851 176.094 0.201 0.000 1.062 37 V CA -1.591 60.787 62.300 0.131 0.000 0.901 37 V CB 1.745 33.675 31.823 0.179 0.000 1.003 37 V HN 0.428 nan 8.190 nan 0.000 0.425 38 K N 3.764 124.217 120.400 0.088 0.000 2.164 38 K HA 0.628 4.947 4.320 -0.002 0.000 0.258 38 K C -0.890 175.709 176.600 -0.001 0.000 0.951 38 K CA -0.563 55.669 56.287 -0.092 0.000 0.844 38 K CB 1.868 34.288 32.500 -0.134 0.000 1.099 38 K HN 0.776 nan 8.250 nan 0.000 0.435 39 Q N 2.468 122.215 119.800 -0.089 0.000 2.310 39 Q HA 0.263 4.602 4.340 -0.002 0.000 0.270 39 Q C -1.420 174.484 176.000 -0.160 0.000 1.025 39 Q CA -0.632 55.159 55.803 -0.019 0.000 0.772 39 Q CB 1.914 30.762 28.738 0.183 0.000 1.253 39 Q HN 0.729 nan 8.270 nan 0.000 0.450 40 S N 3.121 118.680 115.700 -0.235 0.000 2.554 40 S HA 0.161 4.630 4.470 -0.002 0.000 0.278 40 S C -0.115 174.090 174.600 -0.659 0.000 1.242 40 S CA -0.366 57.647 58.200 -0.313 0.000 1.051 40 S CB 0.508 63.603 63.200 -0.176 0.000 0.986 40 S HN 0.963 nan 8.310 nan 0.000 0.502 41 H N 0.214 119.309 119.070 0.042 0.000 2.740 41 H HA -0.286 4.269 4.556 -0.002 0.000 0.306 41 H C 0.911 176.276 175.328 0.060 0.000 1.096 41 H CA 0.714 56.795 56.048 0.056 0.000 1.155 41 H CB -2.168 27.629 29.762 0.059 0.000 1.367 41 H HN 1.412 nan 8.280 nan 0.000 0.387 42 G N 0.296 109.076 108.800 -0.033 0.000 2.184 42 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.264 42 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.264 42 G C 0.826 175.730 174.900 0.008 0.000 0.975 42 G CA 1.598 46.712 45.100 0.023 0.000 0.642 42 G HN 0.895 nan 8.290 nan 0.000 0.536 43 K N -0.978 119.372 120.400 -0.083 0.000 2.469 43 K HA 0.311 4.629 4.320 -0.002 0.000 0.228 43 K C 1.081 177.657 176.600 -0.039 0.000 1.266 43 K CA 0.779 57.055 56.287 -0.018 0.000 0.775 43 K CB -0.344 32.210 32.500 0.090 0.000 1.582 43 K HN 0.595 nan 8.250 nan 0.000 0.415 44 T N 1.308 115.806 114.554 -0.093 0.000 2.851 44 T HA 0.472 4.821 4.350 -0.002 0.000 0.298 44 T C -0.012 174.709 174.700 0.035 0.000 0.977 44 T CA -0.741 61.364 62.100 0.009 0.000 1.126 44 T CB 0.595 69.504 68.868 0.069 0.000 0.916 44 T HN 0.184 nan 8.240 nan 0.000 0.529 45 L N 2.724 124.005 121.223 0.097 0.000 2.307 45 L HA 0.571 4.910 4.340 -0.002 0.000 0.284 45 L C 0.287 177.276 176.870 0.199 0.000 1.023 45 L CA -0.681 54.254 54.840 0.160 0.000 0.810 45 L CB 1.433 43.607 42.059 0.192 0.000 1.231 45 L HN 0.727 nan 8.230 nan 0.000 0.423 46 E N 1.773 122.110 120.200 0.228 0.000 2.234 46 E HA 0.177 4.526 4.350 -0.002 0.000 0.266 46 E C -1.613 175.150 176.600 0.273 0.000 0.877 46 E CA -0.735 55.839 56.400 0.291 0.000 0.758 46 E CB 2.170 32.097 29.700 0.378 0.000 1.170 46 E HN 0.430 nan 8.360 nan 0.000 0.415 47 W N 5.144 126.524 121.300 0.134 0.000 2.253 47 W HA 0.205 4.863 4.660 -0.002 0.000 0.322 47 W C -0.158 176.343 176.519 -0.030 0.000 1.342 47 W CA 0.039 57.423 57.345 0.065 0.000 1.218 47 W CB 0.397 29.906 29.460 0.082 0.000 1.205 47 W HN 0.650 nan 8.180 nan 0.000 0.551 48 I N 4.570 124.612 120.570 -0.881 0.000 2.512 48 I HA 0.348 4.517 4.170 -0.002 0.000 0.247 48 I C 1.434 176.807 176.117 -1.241 0.000 1.094 48 I CA 0.893 61.535 61.300 -1.096 0.000 1.427 48 I CB -0.523 36.970 38.000 -0.846 0.000 1.149 48 I HN 0.587 nan 8.210 nan 0.000 0.438 49 G N 0.789 108.635 108.800 -1.591 0.000 2.320 49 G HA2 0.257 4.215 3.960 -0.002 0.000 0.296 49 G HA3 0.257 4.215 3.960 -0.002 0.000 0.296 49 G C -2.106 172.565 174.900 -0.383 0.000 1.306 49 G CA -0.550 43.851 45.100 -1.166 0.000 0.836 49 G HN 0.236 nan 8.290 nan 0.000 0.517 50 N N -1.924 116.726 118.700 -0.083 0.000 2.708 50 N HA 0.684 5.422 4.740 -0.002 0.000 0.257 50 N C -1.175 174.316 175.510 -0.031 0.000 1.373 50 N CA -0.254 52.836 53.050 0.067 0.000 0.843 50 N CB 2.011 40.615 38.487 0.194 0.000 1.503 50 N HN 1.448 nan 8.380 nan 0.000 0.504 51 V N -2.177 117.703 119.914 -0.057 0.000 2.841 51 V HA 0.563 4.682 4.120 -0.002 0.000 0.310 51 V C -1.444 174.529 176.094 -0.201 0.000 1.090 51 V CA -0.898 61.375 62.300 -0.045 0.000 0.930 51 V CB 1.221 33.067 31.823 0.039 0.000 1.014 51 V HN 0.624 nan 8.190 nan 0.000 0.425 52 Y N 3.656 123.933 120.300 -0.038 0.000 2.595 52 Y HA 0.426 4.975 4.550 -0.002 0.000 0.336 52 Y C -1.743 174.068 175.900 -0.149 0.000 0.996 52 Y CA -1.956 56.075 58.100 -0.114 0.000 1.260 52 Y CB 1.447 39.870 38.460 -0.061 0.000 1.108 52 Y HN 0.492 nan 8.280 nan 0.000 0.509 53 P HA -0.181 nan 4.420 nan 0.000 0.215 53 P C 0.133 177.405 177.300 -0.047 0.000 1.153 53 P CA 1.455 64.490 63.100 -0.108 0.000 0.853 53 P CB 0.305 31.883 31.700 -0.203 0.000 0.788 54 N N -0.145 118.510 118.700 -0.074 0.000 2.898 54 N HA 0.183 4.922 4.740 -0.002 0.000 0.245 54 N C -1.203 174.317 175.510 0.017 0.000 1.185 54 N CA -0.528 52.518 53.050 -0.008 0.000 0.879 54 N CB -0.540 37.951 38.487 0.007 0.000 1.157 54 N HN -0.190 nan 8.380 nan 0.000 0.503 55 N N 2.056 120.771 118.700 0.024 0.000 2.336 55 N HA 0.618 5.357 4.740 -0.002 0.000 0.290 55 N C 0.456 175.989 175.510 0.039 0.000 1.058 55 N CA 0.547 53.615 53.050 0.029 0.000 0.865 55 N CB 1.715 40.218 38.487 0.027 0.000 1.581 55 N HN 0.536 nan 8.380 nan 0.000 0.480 56 G N 1.233 110.066 108.800 0.054 0.000 3.700 56 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.211 56 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.211 56 G C -0.813 174.139 174.900 0.088 0.000 1.777 56 G CA -0.106 45.031 45.100 0.061 0.000 1.460 56 G HN 0.841 nan 8.290 nan 0.000 0.615 57 V N 2.754 122.730 119.914 0.102 0.000 2.681 57 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 57 V C 0.619 176.817 176.094 0.175 0.000 1.077 57 V CA 1.332 63.711 62.300 0.132 0.000 1.224 57 V CB 0.672 32.555 31.823 0.101 0.000 0.879 57 V HN 0.774 nan 8.190 nan 0.000 0.494 58 T N 3.464 118.085 114.554 0.111 0.000 2.886 58 T HA 0.707 5.056 4.350 -0.002 0.000 0.292 58 T C 0.201 174.891 174.700 -0.017 0.000 1.012 58 T CA -0.188 61.917 62.100 0.008 0.000 0.982 58 T CB 1.861 70.717 68.868 -0.020 0.000 1.018 58 T HN 1.099 nan 8.240 nan 0.000 0.451 59 G N 1.359 110.088 108.800 -0.119 0.000 2.591 59 G HA2 0.673 4.632 3.960 -0.002 0.000 0.306 59 G HA3 0.673 4.632 3.960 -0.002 0.000 0.306 59 G C -1.963 172.805 174.900 -0.221 0.000 1.334 59 G CA -0.541 44.571 45.100 0.020 0.000 0.981 59 G HN 0.557 nan 8.290 nan 0.000 0.491 60 Y N 0.530 120.936 120.300 0.177 0.000 2.485 60 Y HA 0.414 4.962 4.550 -0.002 0.000 0.345 60 Y C 0.460 176.444 175.900 0.140 0.000 0.998 60 Y CA -1.118 56.997 58.100 0.024 0.000 1.059 60 Y CB 2.029 40.509 38.460 0.034 0.000 1.234 60 Y HN 0.463 nan 8.280 nan 0.000 0.461 61 N N 2.122 120.897 118.700 0.126 0.000 2.497 61 N HA -0.038 4.700 4.740 -0.002 0.000 0.268 61 N C 0.901 176.611 175.510 0.332 0.000 1.171 61 N CA 0.405 53.682 53.050 0.378 0.000 0.948 61 N CB 1.209 39.937 38.487 0.402 0.000 1.069 61 N HN 0.915 nan 8.380 nan 0.000 0.460 62 Q N 3.449 123.410 119.800 0.269 0.000 2.096 62 Q HA -0.247 4.092 4.340 -0.002 0.000 0.208 62 Q C 1.488 177.544 176.000 0.093 0.000 0.993 62 Q CA 1.845 57.743 55.803 0.158 0.000 0.862 62 Q CB 0.016 28.826 28.738 0.121 0.000 0.915 62 Q HN 0.656 nan 8.270 nan 0.000 0.416 63 K N -0.873 119.571 120.400 0.075 0.000 2.228 63 K HA -0.186 4.132 4.320 -0.002 0.000 0.205 63 K C 0.872 177.294 176.600 -0.297 0.000 1.045 63 K CA 1.474 57.677 56.287 -0.140 0.000 0.931 63 K CB -0.025 32.344 32.500 -0.219 0.000 0.727 63 K HN 0.236 nan 8.250 nan 0.000 0.458 64 F N 0.329 120.300 119.950 0.034 0.000 2.678 64 F HA 0.231 4.757 4.527 -0.002 0.000 0.305 64 F C 0.349 176.117 175.800 -0.053 0.000 1.090 64 F CA -0.502 57.505 58.000 0.011 0.000 1.272 64 F CB 0.406 39.418 39.000 0.019 0.000 1.060 64 F HN -0.281 nan 8.300 nan 0.000 0.576 65 R N 0.353 120.874 120.500 0.035 0.000 2.570 65 R HA 0.276 4.615 4.340 -0.002 0.000 0.277 65 R C 1.423 177.646 176.300 -0.128 0.000 1.039 65 R CA 1.012 57.020 56.100 -0.153 0.000 1.065 65 R CB -0.099 30.123 30.300 -0.130 0.000 0.964 65 R HN 0.424 nan 8.270 nan 0.000 0.428 66 G N 1.831 110.512 108.800 -0.198 0.000 2.245 66 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.264 66 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.264 66 G C 0.907 175.736 174.900 -0.118 0.000 0.985 66 G CA 0.997 45.971 45.100 -0.209 0.000 0.625 66 G HN 0.565 nan 8.290 nan 0.000 0.536 67 K N 0.561 120.978 120.400 0.029 0.000 2.273 67 K HA 0.704 5.023 4.320 -0.002 0.000 0.206 67 K C 1.166 177.922 176.600 0.260 0.000 1.072 67 K CA 1.505 57.886 56.287 0.157 0.000 0.953 67 K CB 0.036 32.637 32.500 0.168 0.000 1.043 67 K HN 1.050 nan 8.250 nan 0.000 0.477 68 A N 0.598 123.537 122.820 0.197 0.000 2.318 68 A HA 0.631 4.949 4.320 -0.002 0.000 0.324 68 A C -0.981 176.663 177.584 0.100 0.000 1.170 68 A CA -0.556 51.527 52.037 0.076 0.000 0.810 68 A CB 1.178 20.171 19.000 -0.012 0.000 1.198 68 A HN 0.216 nan 8.150 nan 0.000 0.484 69 T N 2.995 117.585 114.554 0.060 0.000 2.797 69 T HA 0.572 4.921 4.350 -0.002 0.000 0.279 69 T C -0.443 174.282 174.700 0.041 0.000 0.991 69 T CA -0.163 62.014 62.100 0.128 0.000 0.979 69 T CB 0.637 69.612 68.868 0.177 0.000 0.943 69 T HN 0.458 nan 8.240 nan 0.000 0.444 70 L N 3.886 125.215 121.223 0.176 0.000 2.313 70 L HA 0.700 5.038 4.340 -0.002 0.000 0.283 70 L C 0.502 177.417 176.870 0.075 0.000 1.013 70 L CA -0.735 54.106 54.840 0.001 0.000 0.816 70 L CB 1.697 43.699 42.059 -0.094 0.000 1.236 70 L HN 0.797 nan 8.230 nan 0.000 0.419 71 T N -0.169 114.438 114.554 0.088 0.000 2.812 71 T HA 0.743 5.092 4.350 -0.002 0.000 0.294 71 T C -0.884 173.940 174.700 0.207 0.000 1.159 71 T CA -0.750 61.429 62.100 0.131 0.000 1.008 71 T CB 2.358 71.287 68.868 0.101 0.000 1.289 71 T HN 0.269 nan 8.240 nan 0.000 0.514 72 V N -0.165 119.863 119.914 0.190 0.000 3.141 72 V HA 0.821 4.940 4.120 -0.002 0.000 0.312 72 V C -1.803 174.418 176.094 0.212 0.000 1.157 72 V CA -0.668 61.753 62.300 0.202 0.000 1.041 72 V CB 2.316 34.212 31.823 0.122 0.000 1.071 72 V HN 1.210 nan 8.190 nan 0.000 0.441 73 D N 1.164 121.684 120.400 0.201 0.000 2.319 73 D HA 0.327 4.965 4.640 -0.002 0.000 0.237 73 D C 0.024 176.395 176.300 0.119 0.000 1.353 73 D CA -0.401 53.703 54.000 0.173 0.000 0.992 73 D CB 1.264 42.225 40.800 0.268 0.000 1.368 73 D HN 0.543 nan 8.370 nan 0.000 0.564 74 K N 0.438 120.890 120.400 0.086 0.000 2.487 74 K HA 0.198 4.517 4.320 -0.002 0.000 0.192 74 K C 1.249 177.882 176.600 0.055 0.000 1.027 74 K CA -0.108 56.220 56.287 0.070 0.000 1.054 74 K CB 0.217 32.756 32.500 0.065 0.000 0.824 74 K HN 0.015 nan 8.250 nan 0.000 0.510 75 S N 0.809 116.543 115.700 0.057 0.000 2.584 75 S HA -0.060 4.409 4.470 -0.002 0.000 0.240 75 S C 0.641 175.268 174.600 0.044 0.000 0.975 75 S CA 0.980 59.206 58.200 0.045 0.000 0.949 75 S CB -0.267 62.959 63.200 0.044 0.000 0.761 75 S HN 0.599 nan 8.310 nan 0.000 0.536 76 S N -1.653 114.079 115.700 0.052 0.000 2.824 76 S HA 0.127 4.596 4.470 -0.002 0.000 0.216 76 S C 0.300 174.919 174.600 0.031 0.000 0.755 76 S CA 0.080 58.304 58.200 0.041 0.000 1.122 76 S CB -0.793 62.440 63.200 0.055 0.000 1.416 76 S HN 0.124 nan 8.310 nan 0.000 0.522 77 S N 0.761 116.486 115.700 0.041 0.000 3.419 77 S HA -0.164 4.304 4.470 -0.002 0.000 0.350 77 S C 0.345 174.955 174.600 0.016 0.000 1.128 77 S CA 1.499 59.726 58.200 0.044 0.000 0.999 77 S CB -2.206 61.002 63.200 0.013 0.000 0.923 77 S HN 0.912 nan 8.310 nan 0.000 0.522 78 T N 1.545 116.101 114.554 0.002 0.000 2.824 78 T HA 0.712 5.061 4.350 -0.002 0.000 0.280 78 T C 0.205 174.809 174.700 -0.161 0.000 0.995 78 T CA 0.054 62.080 62.100 -0.125 0.000 1.009 78 T CB 1.808 70.563 68.868 -0.189 0.000 0.955 78 T HN 0.517 nan 8.240 nan 0.000 0.452 79 A N 2.668 125.363 122.820 -0.207 0.000 2.320 79 A HA 0.821 5.140 4.320 -0.002 0.000 0.334 79 A C -1.544 175.906 177.584 -0.224 0.000 1.147 79 A CA -0.684 51.328 52.037 -0.042 0.000 0.820 79 A CB 0.706 19.811 19.000 0.176 0.000 1.218 79 A HN 0.814 nan 8.150 nan 0.000 0.482 80 Y N 0.039 120.447 120.300 0.179 0.000 2.406 80 Y HA 0.568 5.117 4.550 -0.002 0.000 0.340 80 Y C -0.052 175.663 175.900 -0.308 0.000 0.975 80 Y CA -0.433 57.657 58.100 -0.017 0.000 1.056 80 Y CB 2.346 40.778 38.460 -0.046 0.000 1.210 80 Y HN 0.711 nan 8.280 nan 0.000 0.448 81 M N 3.695 122.986 119.600 -0.514 0.000 2.125 81 M HA 0.376 4.854 4.480 -0.002 0.000 0.321 81 M C -0.997 175.019 176.300 -0.472 0.000 0.983 81 M CA -0.437 54.396 55.300 -0.778 0.000 0.934 81 M CB 1.010 32.708 32.600 -1.504 0.000 1.542 81 M HN 0.773 nan 8.290 nan 0.000 0.424 82 E N 5.466 125.440 120.200 -0.377 0.000 2.152 82 E HA 0.312 4.661 4.350 -0.002 0.000 0.285 82 E C -1.558 174.740 176.600 -0.504 0.000 1.043 82 E CA -0.399 55.753 56.400 -0.413 0.000 0.839 82 E CB 0.787 30.227 29.700 -0.432 0.000 1.069 82 E HN 0.771 nan 8.360 nan 0.000 0.399 83 L N 5.852 126.813 121.223 -0.437 0.000 2.265 83 L HA 0.273 4.612 4.340 -0.002 0.000 0.288 83 L C 0.201 176.899 176.870 -0.288 0.000 1.058 83 L CA -0.643 53.995 54.840 -0.336 0.000 0.809 83 L CB 0.679 42.547 42.059 -0.319 0.000 1.179 83 L HN 0.514 nan 8.230 nan 0.000 0.429 84 H N 2.384 121.408 119.070 -0.077 0.000 2.502 84 H HA 0.082 4.636 4.556 -0.002 0.000 0.327 84 H C 0.549 175.858 175.328 -0.032 0.000 1.099 84 H CA -0.367 55.648 56.048 -0.055 0.000 1.323 84 H CB 1.853 31.582 29.762 -0.055 0.000 1.450 84 H HN 0.678 nan 8.280 nan 0.000 0.502 85 S N 2.099 117.858 115.700 0.099 0.000 3.572 85 S HA -0.192 4.277 4.470 -0.002 0.000 0.394 85 S C -0.095 174.534 174.600 0.048 0.000 0.923 85 S CA -0.411 57.825 58.200 0.060 0.000 1.291 85 S CB -1.227 62.004 63.200 0.051 0.000 0.914 85 S HN 0.380 nan 8.310 nan 0.000 0.545 86 L N 2.859 124.106 121.223 0.041 0.000 2.416 86 L HA 0.471 4.809 4.340 -0.002 0.000 0.272 86 L C 1.146 178.048 176.870 0.054 0.000 1.161 86 L CA 1.051 55.921 54.840 0.050 0.000 0.845 86 L CB 1.147 43.232 42.059 0.043 0.000 1.119 86 L HN 0.588 nan 8.230 nan 0.000 0.464 87 T N -1.981 112.613 114.554 0.066 0.000 2.927 87 T HA 0.350 4.699 4.350 -0.002 0.000 0.286 87 T C 1.138 175.886 174.700 0.080 0.000 1.040 87 T CA -0.091 62.047 62.100 0.062 0.000 1.010 87 T CB 1.332 70.230 68.868 0.051 0.000 1.177 87 T HN 0.545 nan 8.240 nan 0.000 0.546 88 S N 0.135 115.881 115.700 0.076 0.000 2.419 88 S HA -0.149 4.320 4.470 -0.002 0.000 0.235 88 S C 1.565 176.225 174.600 0.100 0.000 1.019 88 S CA 0.887 59.141 58.200 0.089 0.000 0.982 88 S CB -0.712 62.535 63.200 0.077 0.000 0.789 88 S HN 0.735 nan 8.310 nan 0.000 0.490 89 E N 1.690 121.945 120.200 0.091 0.000 2.209 89 E HA -0.121 4.227 4.350 -0.002 0.000 0.196 89 E C 1.026 177.708 176.600 0.137 0.000 0.993 89 E CA 0.997 57.459 56.400 0.102 0.000 0.819 89 E CB -0.397 29.350 29.700 0.078 0.000 0.745 89 E HN 0.653 nan 8.360 nan 0.000 0.477 90 D N 0.428 120.920 120.400 0.154 0.000 2.349 90 D HA -0.007 4.632 4.640 -0.002 0.000 0.224 90 D C -0.007 176.446 176.300 0.256 0.000 1.029 90 D CA 0.212 54.350 54.000 0.231 0.000 0.879 90 D CB 0.129 41.048 40.800 0.199 0.000 0.906 90 D HN -0.102 nan 8.370 nan 0.000 0.528 91 S N 0.725 116.529 115.700 0.172 0.000 2.455 91 S HA 0.524 4.992 4.470 -0.002 0.000 0.278 91 S C 0.311 174.958 174.600 0.079 0.000 1.216 91 S CA -0.473 57.816 58.200 0.148 0.000 1.055 91 S CB 1.405 64.685 63.200 0.133 0.000 0.939 91 S HN 0.326 nan 8.310 nan 0.000 0.494 92 A N 3.070 125.897 122.820 0.011 0.000 2.467 92 A HA 0.689 5.008 4.320 -0.002 0.000 0.301 92 A C -1.447 175.987 177.584 -0.250 0.000 1.126 92 A CA -0.734 51.184 52.037 -0.200 0.000 0.632 92 A CB 0.609 19.327 19.000 -0.470 0.000 1.331 92 A HN 0.527 nan 8.150 nan 0.000 0.482 93 V N 0.722 120.430 119.914 -0.342 0.000 2.398 93 V HA 0.493 4.612 4.120 -0.002 0.000 0.286 93 V C -1.367 174.398 176.094 -0.549 0.000 1.026 93 V CA -0.134 61.948 62.300 -0.362 0.000 0.868 93 V CB 0.750 32.360 31.823 -0.355 0.000 0.982 93 V HN 0.643 nan 8.190 nan 0.000 0.443 94 Y N 4.086 124.217 120.300 -0.282 0.000 2.328 94 Y HA 0.571 5.120 4.550 -0.002 0.000 0.337 94 Y C -0.244 175.549 175.900 -0.177 0.000 0.966 94 Y CA -0.502 57.518 58.100 -0.132 0.000 1.136 94 Y CB 1.231 39.692 38.460 0.002 0.000 1.170 94 Y HN 0.530 nan 8.280 nan 0.000 0.470 95 Y N 1.286 121.716 120.300 0.217 0.000 2.419 95 Y HA 0.487 5.036 4.550 -0.002 0.000 0.328 95 Y C -0.017 175.738 175.900 -0.242 0.000 1.162 95 Y CA -0.721 57.406 58.100 0.046 0.000 1.174 95 Y CB 1.380 39.915 38.460 0.125 0.000 1.228 95 Y HN 0.525 nan 8.280 nan 0.000 0.473 96 c N 2.896 121.337 118.600 -0.264 0.000 2.351 96 c HA 0.883 5.452 4.570 -0.002 0.000 0.326 96 c C -0.491 173.173 174.090 -0.711 0.000 1.272 96 c CA -0.421 55.459 56.329 -0.748 0.000 1.650 96 c CB -0.939 41.174 42.510 -0.661 0.000 2.257 96 c HN 0.803 nan 8.230 nan 0.000 0.505 97 A N 6.238 128.532 122.820 -0.876 0.000 2.411 97 A HA 0.596 4.915 4.320 -0.002 0.000 0.285 97 A C -0.992 176.168 177.584 -0.707 0.000 1.129 97 A CA -0.366 51.049 52.037 -1.036 0.000 0.736 97 A CB 0.647 18.586 19.000 -1.769 0.000 1.186 97 A HN 0.998 nan 8.150 nan 0.000 0.445 98 L N 2.771 123.693 121.223 -0.502 0.000 2.305 98 L HA 0.625 4.964 4.340 -0.002 0.000 0.281 98 L C -1.439 175.207 176.870 -0.372 0.000 1.085 98 L CA -0.357 54.330 54.840 -0.256 0.000 0.813 98 L CB 0.417 42.405 42.059 -0.118 0.000 1.157 98 L HN 0.673 nan 8.230 nan 0.000 0.436 99 Y N 4.702 125.054 120.300 0.087 0.000 2.376 99 Y HA 0.393 4.941 4.550 -0.003 0.000 0.340 99 Y C -1.023 174.979 175.900 0.171 0.000 0.965 99 Y CA -0.518 57.634 58.100 0.087 0.000 1.078 99 Y CB 1.571 40.042 38.460 0.017 0.000 1.193 99 Y HN 0.431 nan 8.280 nan 0.000 0.452 100 Y N 4.731 125.080 120.300 0.082 0.000 2.359 100 Y HA 0.414 4.963 4.550 -0.002 0.000 0.336 100 Y C -0.605 175.369 175.900 0.122 0.000 1.098 100 Y CA -1.367 56.740 58.100 0.011 0.000 1.272 100 Y CB -0.142 38.023 38.460 -0.492 0.000 1.112 100 Y HN 0.778 nan 8.280 nan 0.000 0.481 101 Y N 1.501 121.598 120.300 -0.339 0.000 2.864 101 Y HA -0.558 3.990 4.550 -0.003 0.000 0.468 101 Y C 1.693 177.527 175.900 -0.110 0.000 1.175 101 Y CA 1.645 59.579 58.100 -0.278 0.000 2.601 101 Y CB -0.874 37.322 38.460 -0.439 0.000 1.207 101 Y HN 0.608 nan 8.280 nan 0.000 0.627 102 D N 0.543 121.014 120.400 0.118 0.000 2.182 102 D HA -0.017 4.622 4.640 -0.002 0.000 0.201 102 D C 0.660 176.994 176.300 0.056 0.000 0.986 102 D CA 1.314 55.354 54.000 0.066 0.000 0.847 102 D CB -0.421 40.414 40.800 0.058 0.000 0.942 102 D HN 0.452 nan 8.370 nan 0.000 0.467 103 V N -1.353 118.607 119.914 0.076 0.000 2.686 103 V HA 0.471 4.590 4.120 -0.002 0.000 0.295 103 V C -0.172 175.934 176.094 0.019 0.000 1.055 103 V CA -0.468 61.858 62.300 0.044 0.000 1.050 103 V CB 1.516 33.450 31.823 0.186 0.000 0.984 103 V HN 0.070 nan 8.190 nan 0.000 0.482 104 S N 4.254 119.851 115.700 -0.171 0.000 2.548 104 S HA 0.774 5.243 4.470 -0.002 0.000 0.276 104 S C -1.646 172.716 174.600 -0.397 0.000 1.129 104 S CA -0.477 57.623 58.200 -0.167 0.000 0.931 104 S CB 1.245 64.445 63.200 0.001 0.000 1.068 104 S HN 0.810 nan 8.310 nan 0.000 0.480 105 Y N 2.089 122.351 120.300 -0.064 0.000 2.386 105 Y HA 0.552 5.101 4.550 -0.001 0.000 0.334 105 Y C -1.052 174.849 175.900 0.003 0.000 1.002 105 Y CA -0.622 57.477 58.100 -0.002 0.000 1.068 105 Y CB 1.234 39.669 38.460 -0.041 0.000 1.203 105 Y HN 0.650 nan 8.280 nan 0.000 0.443 106 W N 2.037 123.298 121.300 -0.065 0.000 2.520 106 W HA 0.670 5.330 4.660 -0.000 0.000 0.323 106 W C 0.649 177.155 176.519 -0.021 0.000 1.062 106 W CA -0.952 56.335 57.345 -0.097 0.000 1.215 106 W CB 1.495 30.868 29.460 -0.145 0.000 1.340 106 W HN 0.688 nan 8.180 nan 0.000 0.516 107 G N 1.611 110.493 108.800 0.138 0.000 2.529 107 G HA2 0.095 4.054 3.960 -0.002 0.000 0.277 107 G HA3 0.095 4.054 3.960 -0.002 0.000 0.277 107 G C 0.631 175.667 174.900 0.226 0.000 1.383 107 G CA -0.206 44.960 45.100 0.109 0.000 1.050 107 G HN 0.527 nan 8.290 nan 0.000 0.526 108 Q N -0.503 119.394 119.800 0.162 0.000 2.360 108 Q HA 0.293 4.632 4.340 -0.002 0.000 0.202 108 Q C 0.764 176.892 176.000 0.214 0.000 0.915 108 Q CA 0.806 56.717 55.803 0.180 0.000 0.943 108 Q CB 0.034 28.824 28.738 0.087 0.000 1.064 108 Q HN 1.790 nan 8.270 nan 0.000 0.511 109 G N 0.783 109.677 108.800 0.157 0.000 2.777 109 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 109 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 109 G C -0.892 173.945 174.900 -0.104 0.000 1.177 109 G CA -0.214 44.783 45.100 -0.171 0.000 0.775 109 G HN 0.166 nan 8.290 nan 0.000 0.613 110 T N 2.095 116.592 114.554 -0.096 0.000 2.770 110 T HA 0.526 4.875 4.350 -0.002 0.000 0.283 110 T C 0.373 175.073 174.700 -0.001 0.000 0.988 110 T CA -0.367 61.726 62.100 -0.011 0.000 0.957 110 T CB 1.451 70.354 68.868 0.058 0.000 0.930 110 T HN 0.822 nan 8.240 nan 0.000 0.443 111 L N 5.687 126.896 121.223 -0.023 0.000 2.283 111 L HA 0.503 4.841 4.340 -0.002 0.000 0.287 111 L C -0.614 176.273 176.870 0.030 0.000 1.073 111 L CA -0.298 54.532 54.840 -0.016 0.000 0.822 111 L CB 0.341 42.367 42.059 -0.053 0.000 1.186 111 L HN 0.372 nan 8.230 nan 0.000 0.436 112 V N 4.160 124.141 119.914 0.112 0.000 2.407 112 V HA 0.394 4.512 4.120 -0.002 0.000 0.278 112 V C 0.310 176.460 176.094 0.093 0.000 1.037 112 V CA -0.379 61.991 62.300 0.116 0.000 0.900 112 V CB 1.508 33.452 31.823 0.202 0.000 0.983 112 V HN 0.768 nan 8.190 nan 0.000 0.459 113 T N 4.504 119.092 114.554 0.058 0.000 2.797 113 T HA 0.494 4.843 4.350 -0.002 0.000 0.279 113 T C -0.302 174.462 174.700 0.106 0.000 0.991 113 T CA -0.359 61.786 62.100 0.075 0.000 0.979 113 T CB 1.535 70.406 68.868 0.005 0.000 0.943 113 T HN 0.344 nan 8.240 nan 0.000 0.444 114 V N 3.225 123.218 119.914 0.132 0.000 2.275 114 V HA 0.671 4.790 4.120 -0.002 0.000 0.272 114 V C 0.143 176.325 176.094 0.147 0.000 1.028 114 V CA -0.330 62.045 62.300 0.124 0.000 0.810 114 V CB 0.636 32.523 31.823 0.108 0.000 1.043 114 V HN 0.924 nan 8.190 nan 0.000 0.453 115 S N 2.710 118.511 115.700 0.168 0.000 2.656 115 S HA 0.551 5.020 4.470 -0.002 0.000 0.273 115 S C 0.689 175.374 174.600 0.143 0.000 1.168 115 S CA 0.018 58.331 58.200 0.188 0.000 0.817 115 S CB 2.386 65.805 63.200 0.365 0.000 1.146 115 S HN 0.506 nan 8.310 nan 0.000 0.475 116 S N 0.832 116.585 115.700 0.088 0.000 2.505 116 S HA 0.412 4.881 4.470 -0.002 0.000 0.216 116 S C 0.731 175.350 174.600 0.031 0.000 1.018 116 S CA 0.227 58.459 58.200 0.054 0.000 0.911 116 S CB 0.107 63.316 63.200 0.016 0.000 0.818 116 S HN 1.068 nan 8.310 nan 0.000 0.497 117 A N 2.511 125.306 122.820 -0.042 0.000 2.616 117 A HA 0.384 4.703 4.320 -0.002 0.000 0.234 117 A C 0.706 178.288 177.584 -0.003 0.000 1.024 117 A CA 0.470 52.352 52.037 -0.257 0.000 0.758 117 A CB -0.441 nan 19.000 nan 0.000 0.939 117 A HN 0.538 nan 8.150 nan 0.000 0.510 118 K N 1.793 122.172 120.400 -0.035 0.000 2.319 118 K HA 0.434 4.753 4.320 -0.002 0.000 0.265 118 K C 0.374 177.109 176.600 0.225 0.000 1.000 118 K CA 0.579 56.916 56.287 0.083 0.000 0.943 118 K CB -0.200 nan 32.500 nan 0.000 0.950 118 K HN 0.844 nan 8.250 nan 0.000 0.485 119 T N 3.108 117.804 114.554 0.237 0.000 3.688 119 T HA 0.183 4.532 4.350 -0.002 0.000 0.307 119 T C -0.201 174.646 174.700 0.246 0.000 1.382 119 T CA -0.111 62.172 62.100 0.305 0.000 1.136 119 T CB -0.697 68.309 68.868 0.231 0.000 1.207 119 T HN 0.629 nan 8.240 nan 0.000 0.854 120 T N 6.382 121.083 114.554 0.245 0.000 2.794 120 T HA 0.283 4.632 4.350 -0.002 0.000 0.296 120 T C -2.146 172.602 174.700 0.081 0.000 0.949 120 T CA -1.335 60.851 62.100 0.144 0.000 1.101 120 T CB 0.790 69.723 68.868 0.109 0.000 0.905 120 T HN 0.258 nan 8.240 nan 0.000 0.516 121 P HA 0.238 nan 4.420 nan 0.000 0.275 121 P C -2.696 174.553 177.300 -0.084 0.000 1.227 121 P CA -1.774 61.279 63.100 -0.079 0.000 0.781 121 P CB -0.099 31.598 31.700 -0.005 0.000 0.906 122 P HA 0.119 nan 4.420 nan 0.000 0.279 122 P C -0.265 176.952 177.300 -0.139 0.000 1.239 122 P CA -0.074 62.981 63.100 -0.075 0.000 0.789 122 P CB 0.540 32.161 31.700 -0.132 0.000 0.933 123 S N 1.055 116.646 115.700 -0.182 0.000 2.564 123 S HA 0.241 4.710 4.470 -0.002 0.000 0.278 123 S C 0.235 174.489 174.600 -0.578 0.000 1.333 123 S CA -0.366 57.595 58.200 -0.398 0.000 1.048 123 S CB 0.264 63.154 63.200 -0.518 0.000 0.900 123 S HN 0.249 nan 8.310 nan 0.000 0.505 124 V N 4.285 123.868 119.914 -0.552 0.000 2.444 124 V HA 0.389 4.508 4.120 -0.002 0.000 0.294 124 V C -1.492 174.432 176.094 -0.282 0.000 1.022 124 V CA -0.648 61.420 62.300 -0.387 0.000 0.850 124 V CB 0.958 32.667 31.823 -0.190 0.000 0.992 124 V HN 0.765 nan 8.190 nan 0.000 0.426 125 Y N 6.202 126.519 120.300 0.028 0.000 2.326 125 Y HA 0.526 5.075 4.550 -0.002 0.000 0.331 125 Y C -2.205 173.726 175.900 0.053 0.000 0.962 125 Y CA -3.629 54.495 58.100 0.040 0.000 1.167 125 Y CB 1.718 40.204 38.460 0.042 0.000 1.148 125 Y HN 0.431 nan 8.280 nan 0.000 0.463 126 P HA 0.250 nan 4.420 nan 0.000 0.275 126 P C -0.864 176.530 177.300 0.156 0.000 1.228 126 P CA -0.126 63.080 63.100 0.176 0.000 0.786 126 P CB 1.480 33.279 31.700 0.163 0.000 0.927 127 L N 1.861 123.165 121.223 0.136 0.000 2.377 127 L HA 0.665 5.004 4.340 -0.002 0.000 0.270 127 L C 0.072 176.958 176.870 0.028 0.000 0.991 127 L CA -0.643 54.249 54.840 0.087 0.000 0.851 127 L CB 1.621 43.731 42.059 0.085 0.000 1.218 127 L HN 0.358 nan 8.230 nan 0.000 0.420 128 A N 3.958 126.809 122.820 0.051 0.000 2.365 128 A HA 0.961 5.279 4.320 -0.002 0.000 0.318 128 A C -2.448 175.178 177.584 0.070 0.000 1.091 128 A CA -1.365 50.700 52.037 0.045 0.000 0.763 128 A CB 0.863 20.000 19.000 0.229 0.000 1.248 128 A HN 0.468 nan 8.150 nan 0.000 0.442 129 P HA 0.341 nan 4.420 nan 0.000 0.272 129 P C 0.862 178.224 177.300 0.103 0.000 1.248 129 P CA 0.229 63.373 63.100 0.074 0.000 0.799 129 P CB 0.458 32.208 31.700 0.083 0.000 0.997 130 G N -0.781 108.063 108.800 0.073 0.000 2.928 130 G HA2 0.347 4.306 3.960 -0.002 0.000 0.163 130 G HA3 0.347 4.306 3.960 -0.002 0.000 0.163 130 G C 1.327 176.266 174.900 0.065 0.000 1.573 130 G CA 0.339 45.477 45.100 0.062 0.000 1.084 130 G HN 0.538 nan 8.290 nan 0.000 0.569 131 S N -1.180 114.547 115.700 0.045 0.000 2.547 131 S HA 0.551 5.020 4.470 -0.002 0.000 0.235 131 S C 0.830 175.454 174.600 0.039 0.000 0.980 131 S CA 1.578 59.801 58.200 0.038 0.000 0.941 131 S CB -0.318 62.898 63.200 0.026 0.000 0.763 131 S HN 1.624 nan 8.310 nan 0.000 0.532 132 A N -1.552 121.296 122.820 0.047 0.000 2.597 132 A HA 0.892 5.210 4.320 -0.002 0.000 0.292 132 A C -0.348 177.269 177.584 0.054 0.000 1.057 132 A CA 0.063 52.128 52.037 0.047 0.000 0.674 132 A CB 0.264 19.283 19.000 0.032 0.000 1.278 132 A HN 1.570 nan 8.150 nan 0.000 0.416 133 A N -0.011 122.843 122.820 0.057 0.000 5.450 133 A HA 0.868 5.187 4.320 -0.002 0.000 0.198 133 A C -0.798 176.814 177.584 0.047 0.000 0.883 133 A CA 0.909 52.978 52.037 0.053 0.000 0.784 133 A CB -0.313 18.730 19.000 0.071 0.000 2.043 133 A HN 2.804 nan 8.150 nan 0.000 0.994 134 Q N -1.536 118.293 119.800 0.049 0.000 2.418 134 Q HA -0.106 4.233 4.340 -0.002 0.000 0.290 134 Q C -0.110 175.907 176.000 0.027 0.000 1.266 134 Q CA 1.400 57.228 55.803 0.042 0.000 0.732 134 Q CB -2.265 26.501 28.738 0.047 0.000 0.850 134 Q HN 1.811 nan 8.270 nan 0.000 0.314 135 T N -0.422 114.145 114.554 0.021 0.000 3.151 135 T HA 0.168 4.516 4.350 -0.002 0.000 0.239 135 T C 1.127 175.835 174.700 0.014 0.000 0.979 135 T CA 0.730 62.840 62.100 0.015 0.000 1.194 135 T CB -0.059 68.815 68.868 0.010 0.000 0.982 135 T HN 0.811 nan 8.240 nan 0.000 0.428 136 N N -0.248 118.460 118.700 0.014 0.000 2.065 136 N HA 0.159 4.898 4.740 -0.002 0.000 0.266 136 N C -0.223 175.295 175.510 0.014 0.000 1.109 136 N CA -0.142 52.916 53.050 0.013 0.000 0.763 136 N CB 0.845 39.337 38.487 0.009 0.000 1.660 136 N HN 0.289 nan 8.380 nan 0.000 0.603 137 S N 0.358 116.063 115.700 0.009 0.000 2.566 137 S HA 0.673 5.142 4.470 -0.002 0.000 0.298 137 S C -1.162 173.439 174.600 0.002 0.000 1.083 137 S CA -0.516 57.687 58.200 0.004 0.000 0.978 137 S CB 2.855 66.049 63.200 -0.009 0.000 1.073 137 S HN 0.122 nan 8.310 nan 0.000 0.491 138 V N 2.099 122.011 119.914 -0.003 0.000 2.815 138 V HA 0.695 4.813 4.120 -0.002 0.000 0.314 138 V C -0.695 175.340 176.094 -0.099 0.000 1.064 138 V CA -0.241 62.047 62.300 -0.019 0.000 0.952 138 V CB 2.300 34.151 31.823 0.047 0.000 1.020 138 V HN 0.978 nan 8.190 nan 0.000 0.439 139 T N 6.843 121.321 114.554 -0.127 0.000 2.792 139 T HA 0.679 5.028 4.350 -0.002 0.000 0.280 139 T C -0.497 174.048 174.700 -0.259 0.000 0.990 139 T CA -0.231 61.766 62.100 -0.172 0.000 0.960 139 T CB 1.101 69.912 68.868 -0.096 0.000 0.939 139 T HN 0.433 nan 8.240 nan 0.000 0.439 140 L N 1.436 122.449 121.223 -0.349 0.000 2.235 140 L HA 1.007 5.345 4.340 -0.002 0.000 0.260 140 L C 0.561 177.292 176.870 -0.232 0.000 1.025 140 L CA -1.031 53.584 54.840 -0.375 0.000 0.836 140 L CB 2.053 43.765 42.059 -0.579 0.000 1.395 140 L HN 0.871 nan 8.230 nan 0.000 0.443 141 G N -0.987 107.793 108.800 -0.034 0.000 2.387 141 G HA2 0.428 4.387 3.960 -0.002 0.000 0.294 141 G HA3 0.428 4.387 3.960 -0.002 0.000 0.294 141 G C -2.329 172.810 174.900 0.399 0.000 1.509 141 G CA -0.426 44.818 45.100 0.240 0.000 0.806 141 G HN 0.570 nan 8.290 nan 0.000 0.546 142 c N 0.094 118.966 118.600 0.455 0.000 2.417 142 c HA 0.773 5.341 4.570 -0.002 0.000 0.324 142 c C -0.093 174.103 174.090 0.176 0.000 1.240 142 c CA -0.549 55.918 56.329 0.231 0.000 1.632 142 c CB 0.707 43.237 42.510 0.034 0.000 2.241 142 c HN 0.819 nan 8.230 nan 0.000 0.499 143 L N 4.895 126.206 121.223 0.147 0.000 2.296 143 L HA 0.748 5.087 4.340 -0.002 0.000 0.286 143 L C -0.725 176.178 176.870 0.055 0.000 1.023 143 L CA 0.181 55.101 54.840 0.133 0.000 0.812 143 L CB 1.350 43.518 42.059 0.183 0.000 1.223 143 L HN 0.486 nan 8.230 nan 0.000 0.421 144 V N 5.637 125.588 119.914 0.062 0.000 2.304 144 V HA 0.485 4.604 4.120 -0.002 0.000 0.278 144 V C -0.129 176.048 176.094 0.138 0.000 1.018 144 V CA -0.649 61.664 62.300 0.023 0.000 0.814 144 V CB 0.832 32.664 31.823 0.015 0.000 1.021 144 V HN 0.791 nan 8.190 nan 0.000 0.440 145 K N 2.861 123.285 120.400 0.039 0.000 2.328 145 K HA 0.675 4.993 4.320 -0.002 0.000 0.246 145 K C 0.690 177.338 176.600 0.080 0.000 0.955 145 K CA -0.010 56.327 56.287 0.082 0.000 0.817 145 K CB 1.895 34.451 32.500 0.093 0.000 1.208 145 K HN 0.907 nan 8.250 nan 0.000 0.432 146 G N 3.214 112.049 108.800 0.059 0.000 2.372 146 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.297 146 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.297 146 G C -0.794 174.158 174.900 0.088 0.000 1.005 146 G CA 1.170 46.292 45.100 0.037 0.000 1.173 146 G HN 0.638 nan 8.290 nan 0.000 0.511 147 Y N -1.643 118.685 120.300 0.047 0.000 2.598 147 Y HA 0.890 5.439 4.550 -0.002 0.000 0.340 147 Y C -0.648 175.412 175.900 0.266 0.000 1.038 147 Y CA -2.918 55.191 58.100 0.015 0.000 1.100 147 Y CB 1.660 39.995 38.460 -0.208 0.000 1.281 147 Y HN 0.466 nan 8.280 nan 0.000 0.488 148 F N 2.815 122.930 119.950 0.275 0.000 2.669 148 F HA 0.586 5.111 4.527 -0.002 0.000 0.315 148 F C -3.006 173.074 175.800 0.467 0.000 1.109 148 F CA -1.879 56.332 58.000 0.352 0.000 1.028 148 F CB 2.241 41.342 39.000 0.168 0.000 1.287 148 F HN 0.454 nan 8.300 nan 0.000 0.452 149 P HA 0.276 nan 4.420 nan 0.000 0.325 149 P C -0.952 176.388 177.300 0.067 0.000 1.298 149 P CA -0.263 62.491 63.100 -0.576 0.000 0.771 149 P CB 1.099 32.352 31.700 -0.745 0.000 1.389 150 E N 0.111 120.158 120.200 -0.255 0.000 2.374 150 E HA 0.236 4.585 4.350 -0.002 0.000 0.260 150 E C -1.848 174.660 176.600 -0.153 0.000 1.101 150 E CA -1.058 55.213 56.400 -0.216 0.000 0.907 150 E CB -0.084 29.282 29.700 -0.557 0.000 1.014 150 E HN 0.385 nan 8.360 nan 0.000 0.427 151 P HA 0.266 nan 4.420 nan 0.000 0.286 151 P C -0.813 176.428 177.300 -0.098 0.000 1.292 151 P CA -0.556 62.485 63.100 -0.099 0.000 0.842 151 P CB 1.191 32.833 31.700 -0.098 0.000 1.207 152 V N -3.414 116.420 119.914 -0.133 0.000 3.001 152 V HA 0.914 5.033 4.120 -0.002 0.000 0.314 152 V C -0.712 175.308 176.094 -0.123 0.000 1.099 152 V CA -0.774 61.414 62.300 -0.187 0.000 0.989 152 V CB 1.475 33.053 31.823 -0.409 0.000 1.040 152 V HN 0.735 nan 8.190 nan 0.000 0.434 153 T N -0.013 114.472 114.554 -0.116 0.000 2.881 153 T HA 0.722 5.071 4.350 -0.002 0.000 0.291 153 T C -0.596 174.039 174.700 -0.108 0.000 0.990 153 T CA -0.621 61.427 62.100 -0.087 0.000 0.976 153 T CB 1.133 69.961 68.868 -0.067 0.000 0.970 153 T HN 0.859 nan 8.240 nan 0.000 0.438 154 V N 3.842 123.696 119.914 -0.100 0.000 2.509 154 V HA 0.694 4.813 4.120 -0.002 0.000 0.284 154 V C 0.555 176.554 176.094 -0.159 0.000 1.047 154 V CA -0.542 61.657 62.300 -0.168 0.000 0.952 154 V CB 1.165 32.901 31.823 -0.145 0.000 0.988 154 V HN 1.189 nan 8.190 nan 0.000 0.469 155 T N 0.664 115.066 114.554 -0.254 0.000 2.912 155 T HA 0.564 4.913 4.350 -0.002 0.000 0.299 155 T C -1.276 173.259 174.700 -0.275 0.000 1.052 155 T CA -0.613 61.392 62.100 -0.159 0.000 0.996 155 T CB 1.181 70.000 68.868 -0.080 0.000 1.070 155 T HN 0.498 nan 8.240 nan 0.000 0.465 156 W N 2.082 123.373 121.300 -0.014 0.000 2.349 156 W HA 0.487 5.146 4.660 -0.002 0.000 0.309 156 W C 0.246 176.763 176.519 -0.004 0.000 1.083 156 W CA -0.280 57.059 57.345 -0.009 0.000 1.224 156 W CB 0.619 30.070 29.460 -0.015 0.000 1.256 156 W HN 0.777 nan 8.180 nan 0.000 0.461 157 N N 2.022 120.840 118.700 0.196 0.000 2.735 157 N HA -0.250 4.489 4.740 -0.002 0.000 0.248 157 N C 0.206 175.753 175.510 0.062 0.000 1.083 157 N CA 1.648 54.770 53.050 0.119 0.000 0.703 157 N CB -1.801 36.766 38.487 0.134 0.000 1.005 157 N HN 0.512 nan 8.380 nan 0.000 0.550 158 S N -3.444 112.269 115.700 0.022 0.000 3.490 158 S HA -0.129 4.340 4.470 -0.002 0.000 0.301 158 S C 1.369 175.978 174.600 0.014 0.000 1.233 158 S CA 1.724 59.925 58.200 0.001 0.000 0.914 158 S CB -1.538 61.662 63.200 0.001 0.000 1.047 158 S HN 1.704 nan 8.310 nan 0.000 0.602 159 G N -0.471 108.353 108.800 0.040 0.000 2.259 159 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 159 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 159 G C 0.615 175.547 174.900 0.054 0.000 1.001 159 G CA 0.373 45.500 45.100 0.044 0.000 0.627 159 G HN 0.943 nan 8.290 nan 0.000 0.501 160 S N 0.333 116.067 115.700 0.056 0.000 2.660 160 S HA 0.325 4.794 4.470 -0.002 0.000 0.228 160 S C 0.551 175.188 174.600 0.062 0.000 0.966 160 S CA 0.430 58.660 58.200 0.050 0.000 0.940 160 S CB -0.031 63.196 63.200 0.045 0.000 0.773 160 S HN 0.377 nan 8.310 nan 0.000 0.535 161 L N 1.243 122.522 121.223 0.094 0.000 2.388 161 L HA 0.374 4.712 4.340 -0.002 0.000 0.267 161 L C 0.601 177.512 176.870 0.069 0.000 0.995 161 L CA 0.073 54.963 54.840 0.084 0.000 0.864 161 L CB 1.452 43.590 42.059 0.131 0.000 1.216 161 L HN 0.087 nan 8.230 nan 0.000 0.430 162 S N 0.955 116.662 115.700 0.012 0.000 2.619 162 S HA 0.132 4.600 4.470 -0.002 0.000 0.238 162 S C 0.633 175.197 174.600 -0.059 0.000 1.068 162 S CA -0.091 58.104 58.200 -0.009 0.000 0.926 162 S CB 0.495 63.691 63.200 -0.006 0.000 0.864 162 S HN 0.604 nan 8.310 nan 0.000 0.493 163 S N 1.736 117.398 115.700 -0.064 0.000 2.443 163 S HA 0.503 4.972 4.470 -0.002 0.000 0.284 163 S C 0.972 175.495 174.600 -0.128 0.000 1.206 163 S CA 0.145 58.294 58.200 -0.085 0.000 1.074 163 S CB 0.438 63.603 63.200 -0.058 0.000 0.963 163 S HN 0.950 nan 8.310 nan 0.000 0.501 164 G N 1.923 110.623 108.800 -0.167 0.000 2.137 164 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.237 164 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.237 164 G C -0.047 174.695 174.900 -0.263 0.000 1.002 164 G CA -0.217 44.770 45.100 -0.188 0.000 0.702 164 G HN 0.719 nan 8.290 nan 0.000 0.515 165 V N 2.269 121.997 119.914 -0.310 0.000 2.498 165 V HA 0.461 4.580 4.120 -0.002 0.000 0.279 165 V C 0.297 176.138 176.094 -0.423 0.000 1.048 165 V CA -0.541 61.603 62.300 -0.261 0.000 0.967 165 V CB 1.259 33.032 31.823 -0.083 0.000 0.988 165 V HN 0.379 nan 8.190 nan 0.000 0.473 166 H N 2.534 121.548 119.070 -0.092 0.000 2.708 166 H HA 0.366 4.920 4.556 -0.003 0.000 0.320 166 H C -0.500 174.718 175.328 -0.185 0.000 0.991 166 H CA -0.431 55.470 56.048 -0.244 0.000 1.243 166 H CB 1.811 31.344 29.762 -0.382 0.000 1.446 166 H HN 0.531 nan 8.280 nan 0.000 0.502 167 T N 4.885 119.386 114.554 -0.089 0.000 2.749 167 T HA 0.320 4.669 4.350 -0.002 0.000 0.287 167 T C 0.145 174.798 174.700 -0.080 0.000 0.970 167 T CA -0.456 61.667 62.100 0.038 0.000 0.980 167 T CB 0.302 69.221 68.868 0.085 0.000 0.924 167 T HN 0.209 nan 8.240 nan 0.000 0.456 168 F N 3.075 123.100 119.950 0.125 0.000 2.399 168 F HA 0.451 4.977 4.527 -0.002 0.000 0.328 168 F C -1.759 174.099 175.800 0.097 0.000 1.084 168 F CA -2.607 55.457 58.000 0.106 0.000 1.053 168 F CB 0.366 39.425 39.000 0.098 0.000 1.209 168 F HN 0.335 nan 8.300 nan 0.000 0.502 169 P HA 0.076 nan 4.420 nan 0.000 0.266 169 P C -0.934 176.491 177.300 0.209 0.000 1.193 169 P CA -0.161 63.053 63.100 0.191 0.000 0.770 169 P CB 0.390 32.190 31.700 0.167 0.000 0.836 170 A N 2.424 125.355 122.820 0.185 0.000 2.371 170 A HA 0.478 4.797 4.320 -0.002 0.000 0.257 170 A C -0.102 177.639 177.584 0.261 0.000 1.089 170 A CA -0.318 51.859 52.037 0.233 0.000 0.794 170 A CB 0.068 19.195 19.000 0.210 0.000 1.029 170 A HN 0.420 nan 8.150 nan 0.000 0.488 171 V N 1.021 121.075 119.914 0.234 0.000 2.448 171 V HA 0.579 4.698 4.120 -0.002 0.000 0.295 171 V C -0.216 175.933 176.094 0.092 0.000 1.025 171 V CA -0.979 61.424 62.300 0.172 0.000 0.859 171 V CB 0.916 32.792 31.823 0.089 0.000 0.988 171 V HN 0.797 nan 8.190 nan 0.000 0.431 172 L N 3.748 124.951 121.223 -0.032 0.000 2.410 172 L HA 0.454 4.793 4.340 -0.002 0.000 0.273 172 L C 0.060 176.824 176.870 -0.177 0.000 1.152 172 L CA 0.949 55.572 54.840 -0.361 0.000 0.855 172 L CB 0.687 42.459 42.059 -0.479 0.000 1.129 172 L HN 0.996 nan 8.230 nan 0.000 0.463 173 Q N 3.397 123.087 119.800 -0.184 0.000 2.309 173 Q HA 0.217 4.556 4.340 -0.002 0.000 0.254 173 Q C -0.499 175.430 176.000 -0.118 0.000 0.938 173 Q CA -0.368 55.369 55.803 -0.111 0.000 0.789 173 Q CB 1.420 30.119 28.738 -0.066 0.000 1.313 173 Q HN 0.740 nan 8.270 nan 0.000 0.438 174 S N 3.766 119.403 115.700 -0.106 0.000 3.524 174 S HA -0.176 4.293 4.470 -0.002 0.000 0.377 174 S C 0.111 174.620 174.600 -0.153 0.000 0.949 174 S CA 1.387 59.523 58.200 -0.107 0.000 1.264 174 S CB -1.016 62.137 63.200 -0.078 0.000 0.918 174 S HN 1.038 nan 8.310 nan 0.000 0.517 175 D N -1.325 118.957 120.400 -0.197 0.000 3.076 175 D HA -0.203 4.436 4.640 -0.002 0.000 0.218 175 D C -0.355 175.740 176.300 -0.341 0.000 1.156 175 D CA 1.798 55.623 54.000 -0.291 0.000 0.921 175 D CB -0.950 39.674 40.800 -0.294 0.000 1.113 175 D HN 0.692 nan 8.370 nan 0.000 0.418 176 L N -0.079 120.989 121.223 -0.258 0.000 2.401 176 L HA 0.487 4.826 4.340 -0.002 0.000 0.266 176 L C -0.421 176.273 176.870 -0.294 0.000 0.991 176 L CA -1.052 53.676 54.840 -0.187 0.000 0.818 176 L CB 1.590 43.578 42.059 -0.118 0.000 1.321 176 L HN -0.190 nan 8.230 nan 0.000 0.413 177 Y N 0.601 120.723 120.300 -0.296 0.000 2.308 177 Y HA 0.490 5.038 4.550 -0.002 0.000 0.329 177 Y C 0.207 175.754 175.900 -0.587 0.000 1.111 177 Y CA -0.310 57.452 58.100 -0.564 0.000 1.179 177 Y CB 1.911 39.767 38.460 -1.007 0.000 1.201 177 Y HN 0.374 nan 8.280 nan 0.000 0.483 178 T N 5.723 120.258 114.554 -0.032 0.000 2.881 178 T HA 0.634 4.983 4.350 -0.002 0.000 0.290 178 T C -1.220 173.599 174.700 0.198 0.000 1.000 178 T CA -0.684 61.472 62.100 0.095 0.000 0.978 178 T CB 0.927 69.835 68.868 0.067 0.000 0.997 178 T HN 0.439 nan 8.240 nan 0.000 0.443 179 L N 0.079 121.469 121.223 0.278 0.000 2.327 179 L HA 1.035 5.374 4.340 -0.002 0.000 0.258 179 L C -0.614 176.374 176.870 0.196 0.000 1.024 179 L CA -0.764 54.219 54.840 0.238 0.000 0.825 179 L CB 1.770 43.991 42.059 0.269 0.000 1.386 179 L HN 0.498 nan 8.230 nan 0.000 0.417 180 S N -0.143 115.684 115.700 0.213 0.000 2.599 180 S HA 0.847 5.316 4.470 -0.002 0.000 0.287 180 S C -1.238 173.588 174.600 0.377 0.000 1.105 180 S CA -0.544 57.785 58.200 0.216 0.000 0.899 180 S CB 1.726 64.987 63.200 0.101 0.000 1.100 180 S HN 0.926 nan 8.310 nan 0.000 0.482 181 S N 1.376 117.304 115.700 0.380 0.000 2.571 181 S HA 0.687 5.156 4.470 -0.002 0.000 0.284 181 S C -0.839 174.064 174.600 0.505 0.000 1.128 181 S CA -0.545 57.953 58.200 0.497 0.000 0.970 181 S CB 1.136 64.625 63.200 0.481 0.000 1.039 181 S HN 0.798 nan 8.310 nan 0.000 0.485 182 S N 3.050 118.994 115.700 0.407 0.000 2.578 182 S HA 0.864 5.333 4.470 -0.002 0.000 0.301 182 S C -0.793 173.740 174.600 -0.111 0.000 1.091 182 S CA -0.636 57.661 58.200 0.163 0.000 1.032 182 S CB 1.612 64.934 63.200 0.203 0.000 1.064 182 S HN 1.018 nan 8.310 nan 0.000 0.508 183 V N 1.941 121.580 119.914 -0.457 0.000 2.808 183 V HA 0.708 4.826 4.120 -0.002 0.000 0.308 183 V C -1.073 174.766 176.094 -0.425 0.000 1.099 183 V CA -0.154 61.750 62.300 -0.660 0.000 0.920 183 V CB 2.294 33.222 31.823 -1.492 0.000 1.014 183 V HN 1.127 nan 8.190 nan 0.000 0.425 184 T N 6.080 120.470 114.554 -0.274 0.000 2.786 184 T HA 0.654 5.002 4.350 -0.002 0.000 0.283 184 T C -0.526 174.080 174.700 -0.156 0.000 0.992 184 T CA -0.290 61.703 62.100 -0.178 0.000 0.954 184 T CB 1.283 70.102 68.868 -0.082 0.000 0.934 184 T HN 1.071 nan 8.240 nan 0.000 0.440 185 V N 1.808 121.640 119.914 -0.136 0.000 2.960 185 V HA 0.798 4.917 4.120 -0.002 0.000 0.315 185 V C -2.994 173.086 176.094 -0.024 0.000 1.087 185 V CA -3.448 58.805 62.300 -0.079 0.000 0.982 185 V CB 1.487 33.267 31.823 -0.073 0.000 1.039 185 V HN 0.467 nan 8.190 nan 0.000 0.437 186 P HA 0.214 nan 4.420 nan 0.000 0.268 186 P C 1.013 178.341 177.300 0.047 0.000 1.204 186 P CA 0.341 63.452 63.100 0.019 0.000 0.768 186 P CB 0.874 32.585 31.700 0.019 0.000 0.842 187 S N 1.982 117.709 115.700 0.046 0.000 2.414 187 S HA -0.218 4.251 4.470 -0.002 0.000 0.241 187 S C 1.416 176.066 174.600 0.084 0.000 1.079 187 S CA 2.298 60.538 58.200 0.067 0.000 1.087 187 S CB -0.806 62.422 63.200 0.047 0.000 0.927 187 S HN 0.708 nan 8.310 nan 0.000 0.456 188 S N -0.069 115.668 115.700 0.061 0.000 2.622 188 S HA 0.167 4.636 4.470 -0.002 0.000 0.236 188 S C 1.150 175.785 174.600 0.059 0.000 0.956 188 S CA 0.458 58.688 58.200 0.051 0.000 0.971 188 S CB 0.224 63.443 63.200 0.031 0.000 0.782 188 S HN 0.646 nan 8.310 nan 0.000 0.468 189 T N -2.994 111.616 114.554 0.094 0.000 2.969 189 T HA 0.228 4.577 4.350 -0.002 0.000 0.250 189 T C -0.177 174.629 174.700 0.177 0.000 1.021 189 T CA -0.482 61.682 62.100 0.107 0.000 1.003 189 T CB -0.121 68.803 68.868 0.094 0.000 1.040 189 T HN 0.502 nan 8.240 nan 0.000 0.492 190 W N 3.100 124.401 121.300 0.002 0.000 2.632 190 W HA 0.602 5.261 4.660 -0.002 0.000 0.328 190 W C -2.285 174.239 176.519 0.009 0.000 1.044 190 W CA -2.343 55.006 57.345 0.008 0.000 1.225 190 W CB 2.178 31.640 29.460 0.003 0.000 1.396 190 W HN -0.124 nan 8.180 nan 0.000 0.499 191 P HA -0.019 nan 4.420 nan 0.000 0.255 191 P C 1.205 178.299 177.300 -0.343 0.000 1.301 191 P CA 0.795 63.255 63.100 -1.068 0.000 0.817 191 P CB 0.100 31.061 31.700 -1.231 0.000 1.259 192 S N -0.706 114.904 115.700 -0.150 0.000 2.359 192 S HA -0.123 4.345 4.470 -0.002 0.000 0.224 192 S C 1.128 175.725 174.600 -0.006 0.000 1.035 192 S CA 0.766 58.928 58.200 -0.063 0.000 1.018 192 S CB -0.735 62.446 63.200 -0.031 0.000 0.876 192 S HN 0.133 nan 8.310 nan 0.000 0.448 193 Q N 2.239 122.069 119.800 0.050 0.000 2.314 193 Q HA 0.434 4.773 4.340 -0.002 0.000 0.259 193 Q C -0.727 175.356 176.000 0.137 0.000 0.951 193 Q CA -0.158 55.692 55.803 0.079 0.000 0.909 193 Q CB 1.766 30.552 28.738 0.079 0.000 1.236 193 Q HN 0.462 nan 8.270 nan 0.000 0.444 194 S N 1.288 117.058 115.700 0.117 0.000 2.593 194 S HA 0.102 4.571 4.470 -0.002 0.000 0.300 194 S C 0.229 174.955 174.600 0.209 0.000 1.267 194 S CA -0.237 58.057 58.200 0.158 0.000 1.065 194 S CB 0.312 63.577 63.200 0.110 0.000 0.807 194 S HN 0.345 nan 8.310 nan 0.000 0.499 195 V N 3.888 123.976 119.914 0.290 0.000 2.540 195 V HA 0.604 4.723 4.120 -0.002 0.000 0.302 195 V C -0.038 176.241 176.094 0.309 0.000 1.035 195 V CA -0.565 61.911 62.300 0.294 0.000 0.873 195 V CB 2.147 34.122 31.823 0.254 0.000 0.992 195 V HN 0.992 nan 8.190 nan 0.000 0.428 196 T N 2.624 117.364 114.554 0.309 0.000 2.916 196 T HA 0.406 4.755 4.350 -0.002 0.000 0.298 196 T C -0.481 174.208 174.700 -0.019 0.000 1.031 196 T CA -0.537 61.659 62.100 0.161 0.000 0.993 196 T CB 1.462 70.374 68.868 0.073 0.000 1.045 196 T HN 0.973 nan 8.240 nan 0.000 0.454 197 c N 2.473 120.825 118.600 -0.414 0.000 2.341 197 c HA 0.681 5.250 4.570 -0.002 0.000 0.338 197 c C -0.128 173.671 174.090 -0.485 0.000 1.257 197 c CA -0.867 54.877 56.329 -0.976 0.000 1.883 197 c CB -0.684 40.869 42.510 -1.594 0.000 2.334 197 c HN 0.909 nan 8.230 nan 0.000 0.524 198 N N 2.647 121.089 118.700 -0.430 0.000 2.469 198 N HA 0.512 5.250 4.740 -0.002 0.000 0.253 198 N C -1.187 174.177 175.510 -0.243 0.000 0.970 198 N CA -0.492 52.410 53.050 -0.248 0.000 0.940 198 N CB 1.895 40.282 38.487 -0.166 0.000 1.128 198 N HN 0.610 nan 8.380 nan 0.000 0.503 199 V N 1.771 121.564 119.914 -0.200 0.000 2.384 199 V HA 0.605 4.724 4.120 -0.002 0.000 0.287 199 V C -0.043 175.969 176.094 -0.136 0.000 1.020 199 V CA -0.653 61.537 62.300 -0.183 0.000 0.850 199 V CB 1.170 32.875 31.823 -0.196 0.000 0.987 199 V HN 0.724 nan 8.190 nan 0.000 0.436 200 A N 3.566 126.312 122.820 -0.123 0.000 2.330 200 A HA 0.696 5.014 4.320 -0.002 0.000 0.327 200 A C -0.543 177.005 177.584 -0.061 0.000 1.155 200 A CA -0.489 51.498 52.037 -0.084 0.000 0.803 200 A CB 0.760 19.710 19.000 -0.082 0.000 1.208 200 A HN 0.952 nan 8.150 nan 0.000 0.477 201 H N 4.056 123.033 119.070 -0.155 0.000 2.791 201 H HA 0.291 4.845 4.556 -0.002 0.000 0.272 201 H C -2.351 172.917 175.328 -0.100 0.000 1.188 201 H CA -1.730 54.219 56.048 -0.164 0.000 1.436 201 H CB 1.703 31.360 29.762 -0.175 0.000 1.467 201 H HN 0.375 nan 8.280 nan 0.000 0.500 202 P HA -0.057 nan 4.420 nan 0.000 0.228 202 P C 1.008 178.149 177.300 -0.265 0.000 1.151 202 P CA 1.014 63.980 63.100 -0.224 0.000 0.770 202 P CB 0.325 31.915 31.700 -0.184 0.000 0.786 203 A N -0.485 122.031 122.820 -0.506 0.000 1.997 203 A HA 0.037 4.356 4.320 -0.002 0.000 0.212 203 A C 1.925 179.439 177.584 -0.117 0.000 1.178 203 A CA 1.267 53.102 52.037 -0.336 0.000 0.698 203 A CB -0.648 18.114 19.000 -0.397 0.000 0.842 203 A HN 0.264 nan 8.150 nan 0.000 0.458 204 S N -1.712 113.990 115.700 0.003 0.000 2.602 204 S HA 0.287 4.756 4.470 -0.002 0.000 0.240 204 S C 0.463 175.120 174.600 0.095 0.000 0.992 204 S CA 0.758 59.061 58.200 0.171 0.000 0.971 204 S CB -0.341 63.060 63.200 0.335 0.000 0.855 204 S HN 0.634 nan 8.310 nan 0.000 0.481 205 S N 1.282 116.993 115.700 0.019 0.000 3.402 205 S HA -0.155 4.313 4.470 -0.002 0.000 0.329 205 S C 0.402 175.009 174.600 0.013 0.000 1.194 205 S CA 1.280 59.480 58.200 -0.000 0.000 0.951 205 S CB -2.564 60.636 63.200 -0.001 0.000 0.975 205 S HN 1.066 nan 8.310 nan 0.000 0.574 206 T N -0.351 114.227 114.554 0.040 0.000 2.771 206 T HA 0.711 5.059 4.350 -0.002 0.000 0.291 206 T C -0.231 174.464 174.700 -0.008 0.000 0.954 206 T CA -0.058 62.053 62.100 0.018 0.000 1.045 206 T CB 1.814 70.693 68.868 0.018 0.000 0.917 206 T HN 0.595 nan 8.240 nan 0.000 0.484 207 A N 3.616 126.421 122.820 -0.025 0.000 2.293 207 A HA 0.672 4.990 4.320 -0.002 0.000 0.312 207 A C -0.294 177.262 177.584 -0.048 0.000 1.309 207 A CA -0.770 51.241 52.037 -0.044 0.000 0.839 207 A CB 0.618 19.593 19.000 -0.041 0.000 1.155 207 A HN 0.814 nan 8.150 nan 0.000 0.501 208 V N 2.062 121.935 119.914 -0.067 0.000 2.513 208 V HA 0.473 4.592 4.120 -0.002 0.000 0.299 208 V C -0.788 175.259 176.094 -0.079 0.000 1.035 208 V CA -0.778 61.482 62.300 -0.066 0.000 0.889 208 V CB 1.897 33.674 31.823 -0.077 0.000 0.988 208 V HN 0.784 nan 8.190 nan 0.000 0.440 209 D N 2.887 123.253 120.400 -0.056 0.000 2.425 209 D HA 0.529 5.168 4.640 -0.002 0.000 0.240 209 D C -0.533 175.747 176.300 -0.033 0.000 1.080 209 D CA -0.475 53.492 54.000 -0.055 0.000 0.836 209 D CB 2.066 42.846 40.800 -0.032 0.000 1.125 209 D HN 0.400 nan 8.370 nan 0.000 0.525 210 K N 1.768 122.140 120.400 -0.046 0.000 2.450 210 K HA 0.259 4.578 4.320 -0.002 0.000 0.257 210 K C -0.339 176.285 176.600 0.039 0.000 0.953 210 K CA -0.683 55.604 56.287 -0.000 0.000 0.844 210 K CB 1.456 33.952 32.500 -0.007 0.000 1.103 210 K HN 0.115 nan 8.250 nan 0.000 0.429 211 K N 3.528 123.977 120.400 0.082 0.000 2.180 211 K HA 0.292 4.610 4.320 -0.002 0.000 0.251 211 K C -0.405 176.310 176.600 0.193 0.000 1.014 211 K CA -0.440 55.931 56.287 0.141 0.000 0.913 211 K CB 0.551 33.129 32.500 0.130 0.000 1.008 211 K HN 0.483 nan 8.250 nan 0.000 0.490 212 I N 2.860 123.601 120.570 0.284 0.000 2.390 212 I HA 0.287 4.456 4.170 -0.002 0.000 0.283 212 I C -0.144 176.293 176.117 0.533 0.000 1.016 212 I CA -0.599 60.907 61.300 0.343 0.000 1.151 212 I CB 0.425 38.570 38.000 0.243 0.000 1.293 212 I HN 0.565 nan 8.210 nan 0.000 0.458 213 A N 8.464 131.515 122.820 0.386 0.000 2.312 213 A HA 0.869 5.188 4.320 -0.002 0.000 0.326 213 A C -2.471 175.335 177.584 0.370 0.000 1.172 213 A CA -1.382 50.837 52.037 0.303 0.000 0.821 213 A CB 0.481 19.567 19.000 0.144 0.000 1.166 213 A HN 0.464 nan 8.150 nan 0.000 0.493 214 P HA 0.378 nan 4.420 nan 0.000 0.267 214 P C -0.056 177.339 177.300 0.159 0.000 1.205 214 P CA 0.189 63.441 63.100 0.254 0.000 0.765 214 P CB 0.981 32.627 31.700 -0.090 0.000 0.828 215 A N 0.000 122.927 122.820 0.179 0.000 2.254 215 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 215 A CA 0.000 52.101 52.037 0.106 0.000 0.836 215 A CB 0.000 19.058 19.000 0.098 0.000 0.831 215 A HN 0.000 nan 8.150 nan 0.000 0.486