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 2ywr_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKIGVLVSGR GSNLQAIIDA IESGKVNASI ELVISDNPKA YAIERCKKHN DATA SEQUENCE VECKVIQRKE FPSKKEFEER XALELKKKGV ELVVLAGFXR ILSHNFLKYF DATA SEQUENCE PNKVINIHPS LIPAFQGLHA QKQAVEFGVK FSGCTVHIVD ESVDAGPVIV DATA SEQUENCE QAVVPVLPED DENTLADRIL KWEHKILPQT VQWFAQDRII IDGRKVIVKD DATA SEQUENCE ATYGTLPVNP ALEIF 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.002 0.000 1.165 2 L CA 0.000 54.854 54.840 0.024 0.000 0.813 2 L CB 0.000 42.086 42.059 0.046 0.000 0.961 3 K N 5.347 125.745 120.400 -0.004 0.000 2.248 3 K HA 0.717 5.038 4.320 0.001 0.000 0.281 3 K C -0.562 176.013 176.600 -0.041 0.000 1.054 3 K CA -0.485 55.791 56.287 -0.018 0.000 0.903 3 K CB 1.150 33.644 32.500 -0.011 0.000 1.077 3 K HN 0.561 nan 8.250 nan 0.000 0.474 4 I N -1.282 119.252 120.570 -0.059 0.000 2.957 4 I HA 0.723 4.894 4.170 0.001 0.000 0.310 4 I C -0.167 175.886 176.117 -0.107 0.000 1.063 4 I CA -0.617 60.624 61.300 -0.099 0.000 1.033 4 I CB 2.251 40.190 38.000 -0.103 0.000 1.230 4 I HN 0.455 nan 8.210 nan 0.000 0.447 5 G N 2.499 111.208 108.800 -0.152 0.000 2.524 5 G HA2 0.686 4.646 3.960 0.001 0.000 0.310 5 G HA3 0.686 4.646 3.960 0.001 0.000 0.310 5 G C -1.622 173.175 174.900 -0.173 0.000 1.279 5 G CA -0.827 44.181 45.100 -0.152 0.000 0.974 5 G HN 0.611 nan 8.290 nan 0.000 0.484 6 V N 2.130 121.954 119.914 -0.151 0.000 2.588 6 V HA 0.476 4.597 4.120 0.001 0.000 0.304 6 V C -0.178 175.804 176.094 -0.187 0.000 1.042 6 V CA -0.678 61.529 62.300 -0.155 0.000 0.877 6 V CB 1.618 33.379 31.823 -0.104 0.000 0.996 6 V HN 0.616 nan 8.190 nan 0.000 0.425 7 L N 5.779 126.839 121.223 -0.271 0.000 2.282 7 L HA 0.822 5.162 4.340 0.001 0.000 0.288 7 L C -0.227 176.557 176.870 -0.143 0.000 1.033 7 L CA -0.671 53.916 54.840 -0.421 0.000 0.807 7 L CB 1.629 43.059 42.059 -1.049 0.000 1.209 7 L HN 0.620 nan 8.230 nan 0.000 0.423 8 V N -0.394 119.555 119.914 0.059 0.000 3.141 8 V HA 0.670 4.791 4.120 0.001 0.000 0.312 8 V C -0.080 176.208 176.094 0.323 0.000 1.157 8 V CA -0.353 62.066 62.300 0.197 0.000 1.041 8 V CB 2.120 33.996 31.823 0.088 0.000 1.071 8 V HN 0.716 nan 8.190 nan 0.000 0.441 9 S N -0.037 115.790 115.700 0.211 0.000 2.661 9 S HA 0.646 5.117 4.470 0.001 0.000 0.275 9 S C 0.465 175.115 174.600 0.083 0.000 1.075 9 S CA 0.384 58.663 58.200 0.132 0.000 1.251 9 S CB 0.911 64.129 63.200 0.030 0.000 1.167 9 S HN 1.522 nan 8.310 nan 0.000 0.648 10 G N 1.196 110.051 108.800 0.091 0.000 3.111 10 G HA2 0.318 4.279 3.960 0.001 0.000 0.158 10 G HA3 0.318 4.279 3.960 0.001 0.000 0.158 10 G C 0.247 175.218 174.900 0.118 0.000 1.161 10 G CA -0.240 44.912 45.100 0.087 0.000 1.025 10 G HN 0.064 nan 8.290 nan 0.000 0.619 11 R N -0.033 120.537 120.500 0.117 0.000 2.113 11 R HA -0.014 4.327 4.340 0.001 0.000 0.244 11 R C 1.700 178.111 176.300 0.185 0.000 1.142 11 R CA 2.229 58.426 56.100 0.162 0.000 0.953 11 R CB -0.877 29.482 30.300 0.098 0.000 0.860 11 R HN 1.624 nan 8.270 nan 0.000 0.438 12 G N -0.246 108.626 108.800 0.119 0.000 2.225 12 G HA2 -0.301 3.660 3.960 0.001 0.000 0.264 12 G HA3 -0.301 3.660 3.960 0.001 0.000 0.264 12 G C 0.686 175.624 174.900 0.064 0.000 1.060 12 G CA 0.872 46.022 45.100 0.085 0.000 0.833 12 G HN 0.575 nan 8.290 nan 0.000 0.498 13 S N -0.593 115.160 115.700 0.088 0.000 2.399 13 S HA -0.118 4.353 4.470 0.001 0.000 0.231 13 S C 1.957 176.484 174.600 -0.121 0.000 1.022 13 S CA 1.407 59.628 58.200 0.036 0.000 0.983 13 S CB -0.182 63.136 63.200 0.197 0.000 0.803 13 S HN 0.497 nan 8.310 nan 0.000 0.480 14 N N 1.437 120.153 118.700 0.026 0.000 2.244 14 N HA -0.012 4.728 4.740 0.001 0.000 0.183 14 N C 1.696 177.165 175.510 -0.068 0.000 1.016 14 N CA 1.256 54.309 53.050 0.004 0.000 0.866 14 N CB -0.494 38.055 38.487 0.102 0.000 0.980 14 N HN 0.443 nan 8.380 nan 0.000 0.430 15 L N 1.829 123.021 121.223 -0.051 0.000 2.056 15 L HA -0.141 4.200 4.340 0.001 0.000 0.207 15 L C 2.362 179.159 176.870 -0.122 0.000 1.078 15 L CA 1.744 56.542 54.840 -0.070 0.000 0.749 15 L CB -0.866 41.164 42.059 -0.049 0.000 0.901 15 L HN -0.008 nan 8.230 nan 0.000 0.433 16 Q N 0.048 119.764 119.800 -0.140 0.000 2.096 16 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 16 Q C 2.171 178.039 176.000 -0.220 0.000 0.982 16 Q CA 2.231 57.926 55.803 -0.181 0.000 0.850 16 Q CB -0.531 28.127 28.738 -0.133 0.000 0.901 16 Q HN 0.642 nan 8.270 nan 0.000 0.422 17 A N -0.004 122.646 122.820 -0.283 0.000 1.902 17 A HA -0.157 4.164 4.320 0.001 0.000 0.217 17 A C 2.123 179.643 177.584 -0.106 0.000 1.181 17 A CA 1.560 53.451 52.037 -0.244 0.000 0.623 17 A CB -0.728 18.069 19.000 -0.338 0.000 0.818 17 A HN 0.481 nan 8.150 nan 0.000 0.443 18 I N -0.502 120.010 120.570 -0.096 0.000 2.202 18 I HA -0.243 3.928 4.170 0.001 0.000 0.242 18 I C 2.306 178.369 176.117 -0.091 0.000 1.091 18 I CA 1.243 62.507 61.300 -0.061 0.000 1.368 18 I CB -0.318 37.647 38.000 -0.058 0.000 1.058 18 I HN 0.295 nan 8.210 nan 0.000 0.410 19 I N 0.761 121.242 120.570 -0.149 0.000 2.163 19 I HA -0.333 3.838 4.170 0.001 0.000 0.243 19 I C 2.060 178.062 176.117 -0.192 0.000 1.085 19 I CA 1.493 62.666 61.300 -0.212 0.000 1.347 19 I CB -0.471 37.295 38.000 -0.390 0.000 1.044 19 I HN 0.260 nan 8.210 nan 0.000 0.408 20 D N 0.902 121.198 120.400 -0.173 0.000 2.144 20 D HA -0.122 4.519 4.640 0.001 0.000 0.200 20 D C 2.236 178.513 176.300 -0.038 0.000 0.978 20 D CA 1.487 55.429 54.000 -0.097 0.000 0.833 20 D CB -0.183 40.575 40.800 -0.069 0.000 0.961 20 D HN 0.364 nan 8.370 nan 0.000 0.470 21 A N 0.490 123.301 122.820 -0.015 0.000 1.969 21 A HA -0.123 4.198 4.320 0.001 0.000 0.218 21 A C 2.080 179.635 177.584 -0.049 0.000 1.169 21 A CA 0.843 52.880 52.037 0.000 0.000 0.635 21 A CB -0.347 18.683 19.000 0.050 0.000 0.810 21 A HN 0.082 nan 8.150 nan 0.000 0.445 22 I N 0.369 120.907 120.570 -0.053 0.000 2.233 22 I HA -0.153 4.017 4.170 0.001 0.000 0.243 22 I C 2.278 178.370 176.117 -0.042 0.000 1.093 22 I CA 1.217 62.486 61.300 -0.051 0.000 1.380 22 I CB -0.866 37.102 38.000 -0.053 0.000 1.067 22 I HN 0.385 nan 8.210 nan 0.000 0.413 23 E N 0.314 120.489 120.200 -0.040 0.000 2.153 23 E HA -0.167 4.183 4.350 0.001 0.000 0.194 23 E C 2.046 178.637 176.600 -0.014 0.000 0.988 23 E CA 1.617 58.007 56.400 -0.018 0.000 0.811 23 E CB -0.260 29.439 29.700 -0.001 0.000 0.746 23 E HN 0.561 nan 8.360 nan 0.000 0.466 24 S N -0.611 115.076 115.700 -0.022 0.000 2.603 24 S HA 0.159 4.630 4.470 0.001 0.000 0.220 24 S C 1.568 176.144 174.600 -0.039 0.000 0.967 24 S CA 0.376 58.563 58.200 -0.022 0.000 0.920 24 S CB 0.401 63.591 63.200 -0.016 0.000 0.773 24 S HN 0.367 nan 8.310 nan 0.000 0.529 25 G N 1.589 110.362 108.800 -0.045 0.000 2.143 25 G HA2 -0.286 3.675 3.960 0.001 0.000 0.249 25 G HA3 -0.286 3.675 3.960 0.001 0.000 0.249 25 G C 0.722 175.573 174.900 -0.081 0.000 0.981 25 G CA 0.519 45.587 45.100 -0.052 0.000 0.665 25 G HN 0.553 nan 8.290 nan 0.000 0.528 26 K N -0.906 119.425 120.400 -0.115 0.000 2.243 26 K HA 0.274 4.595 4.320 0.001 0.000 0.201 26 K C 0.735 177.230 176.600 -0.175 0.000 1.051 26 K CA 1.044 57.217 56.287 -0.190 0.000 0.970 26 K CB 0.580 32.891 32.500 -0.316 0.000 0.755 26 K HN 0.316 nan 8.250 nan 0.000 0.465 27 V N 2.266 122.108 119.914 -0.121 0.000 2.409 27 V HA 0.103 4.223 4.120 0.001 0.000 0.291 27 V C -0.656 175.407 176.094 -0.053 0.000 1.020 27 V CA -1.018 61.228 62.300 -0.090 0.000 0.848 27 V CB 1.382 33.160 31.823 -0.074 0.000 0.990 27 V HN 0.119 nan 8.190 nan 0.000 0.430 28 N N 3.907 122.586 118.700 -0.035 0.000 3.124 28 N HA 0.562 5.303 4.740 0.001 0.000 0.284 28 N C -0.337 175.171 175.510 -0.004 0.000 1.209 28 N CA 0.285 53.325 53.050 -0.016 0.000 1.149 28 N CB 0.303 38.787 38.487 -0.006 0.000 1.434 28 N HN 0.938 nan 8.380 nan 0.000 0.529 29 A N 0.540 123.353 122.820 -0.012 0.000 2.602 29 A HA 0.752 5.072 4.320 0.001 0.000 0.290 29 A C -1.093 176.480 177.584 -0.019 0.000 1.114 29 A CA -0.723 51.309 52.037 -0.009 0.000 0.683 29 A CB 0.938 19.933 19.000 -0.007 0.000 1.281 29 A HN 0.441 nan 8.150 nan 0.000 0.416 30 S N -0.268 115.420 115.700 -0.021 0.000 2.538 30 S HA 0.673 5.144 4.470 0.001 0.000 0.288 30 S C -1.045 173.535 174.600 -0.034 0.000 1.108 30 S CA -0.492 57.693 58.200 -0.025 0.000 0.971 30 S CB 0.972 64.161 63.200 -0.018 0.000 1.041 30 S HN 0.633 nan 8.310 nan 0.000 0.483 31 I N 3.649 124.195 120.570 -0.040 0.000 2.294 31 I HA 0.282 4.452 4.170 0.001 0.000 0.295 31 I C 1.313 177.406 176.117 -0.040 0.000 1.098 31 I CA 0.051 61.322 61.300 -0.049 0.000 1.277 31 I CB 0.460 38.426 38.000 -0.056 0.000 1.434 31 I HN 0.704 nan 8.210 nan 0.000 0.498 32 E N 4.509 124.684 120.200 -0.041 0.000 2.216 32 E HA 0.112 4.463 4.350 0.001 0.000 0.192 32 E C 0.041 176.621 176.600 -0.033 0.000 0.988 32 E CA 0.588 56.969 56.400 -0.032 0.000 0.834 32 E CB 0.281 29.964 29.700 -0.029 0.000 0.772 32 E HN 0.425 nan 8.360 nan 0.000 0.479 33 L N -0.617 120.578 121.223 -0.046 0.000 2.592 33 L HA 0.281 4.621 4.340 0.001 0.000 0.258 33 L C -1.667 175.166 176.870 -0.061 0.000 0.926 33 L CA -0.615 54.198 54.840 -0.045 0.000 0.885 33 L CB 2.189 44.224 42.059 -0.040 0.000 1.380 33 L HN -0.332 nan 8.230 nan 0.000 0.415 34 V N 5.493 125.377 119.914 -0.050 0.000 2.495 34 V HA 0.594 4.714 4.120 0.001 0.000 0.298 34 V C -0.278 175.789 176.094 -0.046 0.000 1.031 34 V CA -0.353 61.912 62.300 -0.058 0.000 0.871 34 V CB 1.823 33.620 31.823 -0.044 0.000 0.988 34 V HN 0.615 nan 8.190 nan 0.000 0.432 35 I N 3.470 123.999 120.570 -0.068 0.000 2.406 35 I HA 0.468 4.638 4.170 0.001 0.000 0.290 35 I C -0.086 176.036 176.117 0.008 0.000 0.999 35 I CA -0.095 61.182 61.300 -0.038 0.000 1.124 35 I CB 2.040 39.985 38.000 -0.092 0.000 1.289 35 I HN 0.601 nan 8.210 nan 0.000 0.441 36 S N 3.909 119.658 115.700 0.082 0.000 2.482 36 S HA 0.261 4.731 4.470 0.001 0.000 0.303 36 S C 0.341 175.073 174.600 0.220 0.000 1.091 36 S CA -0.734 57.556 58.200 0.150 0.000 1.057 36 S CB 1.028 64.290 63.200 0.102 0.000 1.031 36 S HN 0.742 nan 8.310 nan 0.000 0.485 37 D N 2.749 123.333 120.400 0.307 0.000 2.349 37 D HA 0.041 4.681 4.640 0.001 0.000 0.214 37 D C -0.036 176.353 176.300 0.150 0.000 1.063 37 D CA -0.049 54.130 54.000 0.298 0.000 0.847 37 D CB -0.176 40.850 40.800 0.376 0.000 0.933 37 D HN 0.367 nan 8.370 nan 0.000 0.513 38 N N 1.298 120.072 118.700 0.122 0.000 2.491 38 N HA 0.184 4.925 4.740 0.001 0.000 0.274 38 N C -1.993 173.560 175.510 0.071 0.000 1.023 38 N CA -2.066 51.028 53.050 0.074 0.000 0.902 38 N CB 2.369 40.891 38.487 0.059 0.000 1.267 38 N HN -0.288 nan 8.380 nan 0.000 0.503 39 P HA -0.085 nan 4.420 nan 0.000 0.225 39 P C 0.018 177.345 177.300 0.045 0.000 1.148 39 P CA 1.135 64.264 63.100 0.048 0.000 0.779 39 P CB 0.440 32.163 31.700 0.038 0.000 0.780 40 K N -0.687 119.742 120.400 0.048 0.000 2.373 40 K HA 0.319 4.640 4.320 0.001 0.000 0.202 40 K C 0.711 177.357 176.600 0.076 0.000 1.025 40 K CA -0.351 55.969 56.287 0.055 0.000 1.115 40 K CB 0.563 33.092 32.500 0.047 0.000 0.858 40 K HN 0.008 nan 8.250 nan 0.000 0.525 41 A N 0.777 123.642 122.820 0.075 0.000 2.520 41 A HA -0.087 4.233 4.320 0.001 0.000 0.245 41 A C 0.580 178.234 177.584 0.116 0.000 1.072 41 A CA 0.012 52.107 52.037 0.096 0.000 0.761 41 A CB -0.034 19.017 19.000 0.085 0.000 1.004 41 A HN 0.413 nan 8.150 nan 0.000 0.499 42 Y N 2.938 123.255 120.300 0.028 0.000 2.403 42 Y HA -0.077 4.474 4.550 0.003 0.000 0.291 42 Y C 2.214 178.131 175.900 0.029 0.000 1.143 42 Y CA 1.637 59.752 58.100 0.025 0.000 1.257 42 Y CB -0.324 38.149 38.460 0.022 0.000 0.984 42 Y HN 0.734 nan 8.280 nan 0.000 0.550 43 A N 0.016 122.838 122.820 0.004 0.000 1.986 43 A HA -0.218 4.103 4.320 0.001 0.000 0.220 43 A C 2.024 179.538 177.584 -0.117 0.000 1.171 43 A CA 2.065 54.068 52.037 -0.057 0.000 0.640 43 A CB -0.990 18.021 19.000 0.018 0.000 0.811 43 A HN 0.456 nan 8.150 nan 0.000 0.451 44 I N 0.108 120.624 120.570 -0.089 0.000 2.315 44 I HA -0.212 3.959 4.170 0.001 0.000 0.248 44 I C 2.291 178.327 176.117 -0.136 0.000 1.117 44 I CA 1.585 62.839 61.300 -0.076 0.000 1.404 44 I CB -0.565 37.417 38.000 -0.029 0.000 1.071 44 I HN 0.394 nan 8.210 nan 0.000 0.419 45 E N 0.200 120.246 120.200 -0.257 0.000 2.150 45 E HA -0.178 4.172 4.350 0.001 0.000 0.193 45 E C 2.339 178.756 176.600 -0.304 0.000 0.985 45 E CA 0.739 56.955 56.400 -0.307 0.000 0.814 45 E CB -0.135 29.286 29.700 -0.466 0.000 0.752 45 E HN 0.459 nan 8.360 nan 0.000 0.466 46 R N 0.193 120.475 120.500 -0.363 0.000 2.081 46 R HA -0.101 4.240 4.340 0.001 0.000 0.235 46 R C 2.482 178.788 176.300 0.010 0.000 1.131 46 R CA 1.327 57.342 56.100 -0.141 0.000 0.960 46 R CB -0.440 29.790 30.300 -0.117 0.000 0.856 46 R HN 0.238 nan 8.270 nan 0.000 0.436 47 C N 0.912 120.186 119.300 -0.042 0.000 2.425 47 C HA -0.059 4.402 4.460 0.001 0.000 0.277 47 C C 2.335 177.323 174.990 -0.003 0.000 1.280 47 C CA 0.656 59.671 59.018 -0.004 0.000 1.744 47 C CB -0.567 27.158 27.740 -0.026 0.000 1.989 47 C HN 0.461 nan 8.230 nan 0.000 0.491 48 K N 1.079 121.454 120.400 -0.042 0.000 2.057 48 K HA -0.136 4.184 4.320 0.001 0.000 0.207 48 K C 1.973 178.534 176.600 -0.066 0.000 1.049 48 K CA 1.251 57.510 56.287 -0.047 0.000 0.931 48 K CB -0.211 32.255 32.500 -0.056 0.000 0.714 48 K HN 0.527 nan 8.250 nan 0.000 0.440 49 K N -0.033 120.307 120.400 -0.101 0.000 2.283 49 K HA -0.085 4.236 4.320 0.001 0.000 0.202 49 K C 1.288 177.670 176.600 -0.363 0.000 1.048 49 K CA 0.849 57.007 56.287 -0.215 0.000 0.948 49 K CB 0.049 32.395 32.500 -0.257 0.000 0.742 49 K HN 0.310 nan 8.250 nan 0.000 0.458 50 H N -0.707 118.335 119.070 -0.047 0.000 2.784 50 H HA 0.100 4.656 4.556 0.001 0.000 0.273 50 H C -0.196 175.112 175.328 -0.034 0.000 1.112 50 H CA -0.180 55.846 56.048 -0.038 0.000 1.162 50 H CB 0.510 30.246 29.762 -0.042 0.000 1.586 50 H HN 0.124 nan 8.280 nan 0.000 0.548 51 N N 1.013 119.734 118.700 0.035 0.000 2.738 51 N HA -0.175 4.565 4.740 0.001 0.000 0.249 51 N C -1.359 174.164 175.510 0.022 0.000 1.047 51 N CA 0.296 53.356 53.050 0.016 0.000 0.707 51 N CB -1.344 37.147 38.487 0.007 0.000 0.937 51 N HN 0.010 nan 8.380 nan 0.000 0.545 52 V N 0.856 120.785 119.914 0.024 0.000 2.398 52 V HA 0.245 4.366 4.120 0.001 0.000 0.286 52 V C 0.743 176.834 176.094 -0.006 0.000 1.026 52 V CA -0.855 61.449 62.300 0.006 0.000 0.868 52 V CB 1.617 33.441 31.823 0.000 0.000 0.982 52 V HN 0.353 nan 8.190 nan 0.000 0.443 53 E N 3.351 123.546 120.200 -0.010 0.000 2.415 53 E HA 0.147 4.497 4.350 0.001 0.000 0.263 53 E C -0.737 175.855 176.600 -0.013 0.000 0.995 53 E CA -0.040 56.354 56.400 -0.010 0.000 0.915 53 E CB 0.641 30.334 29.700 -0.010 0.000 0.951 53 E HN 0.781 nan 8.360 nan 0.000 0.449 54 C N 4.987 124.282 119.300 -0.009 0.000 2.547 54 C HA 0.564 5.025 4.460 0.001 0.000 0.313 54 C C -1.248 173.745 174.990 0.006 0.000 1.191 54 C CA -0.634 58.380 59.018 -0.006 0.000 1.474 54 C CB 0.643 28.378 27.740 -0.009 0.000 2.081 54 C HN 0.833 nan 8.230 nan 0.000 0.476 55 K N 4.092 124.501 120.400 0.015 0.000 2.427 55 K HA 0.624 4.945 4.320 0.001 0.000 0.252 55 K C -1.372 175.262 176.600 0.058 0.000 0.931 55 K CA -0.571 55.736 56.287 0.034 0.000 0.793 55 K CB 2.245 34.766 32.500 0.035 0.000 1.211 55 K HN 0.479 nan 8.250 nan 0.000 0.426 56 V N 4.911 124.869 119.914 0.073 0.000 2.364 56 V HA 0.377 4.498 4.120 0.001 0.000 0.272 56 V C -0.263 175.921 176.094 0.149 0.000 1.036 56 V CA -0.524 61.838 62.300 0.103 0.000 0.880 56 V CB 0.545 32.416 31.823 0.080 0.000 0.991 56 V HN 0.614 nan 8.190 nan 0.000 0.460 57 I N 5.345 126.048 120.570 0.222 0.000 2.420 57 I HA 0.395 4.565 4.170 0.001 0.000 0.282 57 I C -0.068 176.339 176.117 0.484 0.000 1.019 57 I CA -0.326 61.187 61.300 0.356 0.000 1.130 57 I CB 1.535 39.741 38.000 0.344 0.000 1.262 57 I HN 0.572 nan 8.210 nan 0.000 0.454 58 Q N 4.165 124.186 119.800 0.369 0.000 2.230 58 Q HA 0.332 4.673 4.340 0.001 0.000 0.253 58 Q C 0.884 176.943 176.000 0.099 0.000 0.919 58 Q CA -0.767 55.158 55.803 0.204 0.000 0.908 58 Q CB 2.372 31.154 28.738 0.074 0.000 1.245 58 Q HN 0.419 nan 8.270 nan 0.000 0.437 59 R N 2.942 123.220 120.500 -0.371 0.000 2.091 59 R HA -0.212 4.129 4.340 0.001 0.000 0.238 59 R C 1.684 177.882 176.300 -0.170 0.000 1.136 59 R CA 2.183 57.848 56.100 -0.725 0.000 0.959 59 R CB -0.102 29.752 30.300 -0.744 0.000 0.856 59 R HN 0.661 nan 8.270 nan 0.000 0.437 60 K N 0.079 120.410 120.400 -0.114 0.000 2.442 60 K HA -0.111 4.209 4.320 0.001 0.000 0.198 60 K C 0.869 177.420 176.600 -0.083 0.000 1.044 60 K CA 1.734 57.980 56.287 -0.069 0.000 0.948 60 K CB -0.043 32.420 32.500 -0.062 0.000 0.762 60 K HN 0.361 nan 8.250 nan 0.000 0.472 61 E N 0.106 120.226 120.200 -0.134 0.000 2.502 61 E HA 0.057 4.407 4.350 0.001 0.000 0.194 61 E C -0.741 175.420 176.600 -0.731 0.000 1.062 61 E CA 0.109 56.264 56.400 -0.409 0.000 0.867 61 E CB 0.013 29.410 29.700 -0.504 0.000 0.888 61 E HN 0.235 nan 8.360 nan 0.000 0.510 62 F N -0.870 119.104 119.950 0.040 0.000 2.556 62 F HA 0.279 4.807 4.527 0.002 0.000 0.314 62 F C -1.913 173.911 175.800 0.040 0.000 1.106 62 F CA -2.621 55.423 58.000 0.072 0.000 0.911 62 F CB 1.609 40.703 39.000 0.157 0.000 1.190 62 F HN -0.241 nan 8.300 nan 0.000 0.448 63 P HA -0.056 nan 4.420 nan 0.000 0.216 63 P C -0.107 177.273 177.300 0.133 0.000 1.153 63 P CA 1.074 64.247 63.100 0.122 0.000 0.848 63 P CB 0.187 31.946 31.700 0.098 0.000 0.787 64 S N -1.773 114.032 115.700 0.175 0.000 2.621 64 S HA 0.366 4.837 4.470 0.001 0.000 0.302 64 S C 0.948 175.657 174.600 0.181 0.000 1.093 64 S CA -0.842 57.446 58.200 0.147 0.000 1.017 64 S CB 2.223 65.497 63.200 0.123 0.000 1.077 64 S HN -0.115 nan 8.310 nan 0.000 0.517 65 K N 1.098 121.592 120.400 0.156 0.000 2.097 65 K HA -0.075 4.246 4.320 0.001 0.000 0.205 65 K C 2.032 178.754 176.600 0.203 0.000 1.050 65 K CA 1.149 57.562 56.287 0.211 0.000 0.938 65 K CB -0.237 32.365 32.500 0.169 0.000 0.718 65 K HN 0.721 nan 8.250 nan 0.000 0.442 66 K N 1.115 121.601 120.400 0.143 0.000 2.020 66 K HA -0.226 4.095 4.320 0.001 0.000 0.212 66 K C 1.838 178.484 176.600 0.077 0.000 1.050 66 K CA 1.949 58.305 56.287 0.115 0.000 0.929 66 K CB -0.043 32.517 32.500 0.100 0.000 0.714 66 K HN 0.209 nan 8.250 nan 0.000 0.443 67 E N -0.509 119.732 120.200 0.069 0.000 2.058 67 E HA -0.213 4.137 4.350 0.001 0.000 0.194 67 E C 1.886 178.288 176.600 -0.331 0.000 0.997 67 E CA 1.434 57.828 56.400 -0.011 0.000 0.801 67 E CB -0.204 29.590 29.700 0.157 0.000 0.746 67 E HN 0.341 nan 8.360 nan 0.000 0.450 68 F N 2.091 121.753 119.950 -0.479 0.000 2.075 68 F HA -0.157 4.369 4.527 -0.002 0.000 0.297 68 F C 1.916 177.493 175.800 -0.370 0.000 1.113 68 F CA 1.658 59.194 58.000 -0.773 0.000 1.218 68 F CB -0.228 38.634 39.000 -0.229 0.000 0.984 68 F HN -0.061 nan 8.300 nan 0.000 0.472 69 E N -0.191 119.833 120.200 -0.294 0.000 2.106 69 E HA -0.187 4.163 4.350 0.001 0.000 0.192 69 E C 2.108 178.698 176.600 -0.016 0.000 0.984 69 E CA 1.169 57.462 56.400 -0.177 0.000 0.806 69 E CB -0.243 29.523 29.700 0.110 0.000 0.750 69 E HN 0.464 nan 8.360 nan 0.000 0.458 70 E N 1.012 121.187 120.200 -0.042 0.000 2.058 70 E HA -0.143 4.207 4.350 0.001 0.000 0.194 70 E C 1.400 177.923 176.600 -0.129 0.000 0.997 70 E CA 0.683 57.065 56.400 -0.030 0.000 0.801 70 E CB -0.194 29.504 29.700 -0.004 0.000 0.746 70 E HN -0.006 nan 8.360 nan 0.000 0.450 74 L N 1.057 122.133 121.223 -0.244 0.000 2.012 74 L HA -0.063 4.277 4.340 0.001 0.000 0.210 74 L C 2.061 178.869 176.870 -0.105 0.000 1.073 74 L CA 2.916 57.629 54.840 -0.211 0.000 0.748 74 L CB -0.487 41.474 42.059 -0.163 0.000 0.891 74 L HN 0.448 nan 8.230 nan 0.000 0.431 75 E N -0.278 119.888 120.200 -0.057 0.000 2.153 75 E HA -0.201 4.150 4.350 0.001 0.000 0.194 75 E C 2.306 178.896 176.600 -0.018 0.000 0.988 75 E CA 1.487 57.872 56.400 -0.026 0.000 0.811 75 E CB -0.369 29.327 29.700 -0.007 0.000 0.746 75 E HN 0.544 nan 8.360 nan 0.000 0.466 76 L N 0.625 121.849 121.223 0.002 0.000 2.072 76 L HA -0.118 4.223 4.340 0.001 0.000 0.205 76 L C 2.386 179.288 176.870 0.054 0.000 1.079 76 L CA 0.861 55.717 54.840 0.026 0.000 0.752 76 L CB -0.297 41.788 42.059 0.043 0.000 0.906 76 L HN -0.054 nan 8.230 nan 0.000 0.436 77 K N 0.798 121.217 120.400 0.032 0.000 2.097 77 K HA -0.157 4.164 4.320 0.001 0.000 0.206 77 K C 2.002 178.577 176.600 -0.041 0.000 1.049 77 K CA 1.315 57.582 56.287 -0.034 0.000 0.933 77 K CB -0.237 32.156 32.500 -0.180 0.000 0.717 77 K HN 0.309 nan 8.250 nan 0.000 0.442 78 K N 0.700 121.073 120.400 -0.045 0.000 2.209 78 K HA -0.083 4.238 4.320 0.001 0.000 0.204 78 K C 1.424 178.011 176.600 -0.021 0.000 1.048 78 K CA 0.911 57.176 56.287 -0.036 0.000 0.940 78 K CB 0.126 32.607 32.500 -0.032 0.000 0.729 78 K HN -0.050 nan 8.250 nan 0.000 0.451 79 K N -0.424 119.967 120.400 -0.014 0.000 2.387 79 K HA 0.093 4.413 4.320 0.001 0.000 0.198 79 K C 0.734 177.330 176.600 -0.006 0.000 1.022 79 K CA 0.542 56.822 56.287 -0.012 0.000 1.128 79 K CB 0.845 33.336 32.500 -0.015 0.000 0.853 79 K HN 0.321 nan 8.250 nan 0.000 0.523 80 G N 1.679 110.479 108.800 -0.001 0.000 2.198 80 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 80 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 80 G C 0.231 175.145 174.900 0.023 0.000 1.025 80 G CA 0.258 45.362 45.100 0.007 0.000 0.769 80 G HN 0.141 nan 8.290 nan 0.000 0.507 81 V N -0.060 119.875 119.914 0.036 0.000 2.540 81 V HA 0.141 4.262 4.120 0.001 0.000 0.297 81 V C 1.400 177.547 176.094 0.088 0.000 1.024 81 V CA 1.446 63.760 62.300 0.023 0.000 1.105 81 V CB 1.118 32.923 31.823 -0.030 0.000 0.938 81 V HN 0.611 nan 8.190 nan 0.000 0.482 82 E N 3.545 123.761 120.200 0.028 0.000 2.340 82 E HA 0.207 4.558 4.350 0.001 0.000 0.198 82 E C -0.120 176.469 176.600 -0.018 0.000 0.961 82 E CA -0.090 56.341 56.400 0.051 0.000 0.905 82 E CB 0.674 30.392 29.700 0.029 0.000 0.884 82 E HN 0.463 nan 8.360 nan 0.000 0.491 83 L N 1.071 122.211 121.223 -0.140 0.000 2.385 83 L HA 0.382 4.722 4.340 0.001 0.000 0.273 83 L C -1.322 175.351 176.870 -0.329 0.000 0.990 83 L CA -0.947 53.720 54.840 -0.289 0.000 0.821 83 L CB 2.023 43.856 42.059 -0.376 0.000 1.279 83 L HN -0.282 nan 8.230 nan 0.000 0.412 84 V N 5.633 125.305 119.914 -0.403 0.000 2.398 84 V HA 0.569 4.690 4.120 0.001 0.000 0.286 84 V C -0.449 175.479 176.094 -0.276 0.000 1.026 84 V CA -0.631 61.433 62.300 -0.393 0.000 0.868 84 V CB 1.685 33.198 31.823 -0.517 0.000 0.982 84 V HN 0.530 nan 8.190 nan 0.000 0.443 85 V N 6.331 126.108 119.914 -0.229 0.000 2.409 85 V HA 0.439 4.559 4.120 0.001 0.000 0.291 85 V C -0.439 175.561 176.094 -0.155 0.000 1.020 85 V CA -0.643 61.557 62.300 -0.167 0.000 0.848 85 V CB 1.635 33.384 31.823 -0.123 0.000 0.990 85 V HN 0.583 nan 8.190 nan 0.000 0.430 86 L N 4.540 125.691 121.223 -0.119 0.000 2.265 86 L HA 0.701 5.042 4.340 0.001 0.000 0.288 86 L C 0.532 177.407 176.870 0.008 0.000 1.058 86 L CA 0.186 54.984 54.840 -0.069 0.000 0.809 86 L CB 1.317 43.373 42.059 -0.005 0.000 1.179 86 L HN 0.790 nan 8.230 nan 0.000 0.429 87 A N 2.819 125.659 122.820 0.033 0.000 2.709 87 A HA 0.609 4.930 4.320 0.001 0.000 0.332 87 A C 0.821 178.464 177.584 0.099 0.000 1.241 87 A CA 0.121 52.192 52.037 0.057 0.000 0.782 87 A CB 0.107 19.121 19.000 0.024 0.000 1.109 87 A HN 1.026 nan 8.150 nan 0.000 0.472 88 G N 0.517 109.387 108.800 0.117 0.000 2.143 88 G HA2 -0.253 3.708 3.960 0.001 0.000 0.249 88 G HA3 -0.253 3.708 3.960 0.001 0.000 0.249 88 G C 0.170 175.161 174.900 0.150 0.000 0.981 88 G CA 0.355 45.521 45.100 0.109 0.000 0.665 88 G HN 1.080 nan 8.290 nan 0.000 0.528 92 I N 2.915 123.483 120.570 -0.003 0.000 2.321 92 I HA 0.324 4.494 4.170 0.001 0.000 0.291 92 I C 0.299 176.483 176.117 0.110 0.000 0.998 92 I CA -0.588 60.750 61.300 0.064 0.000 1.227 92 I CB 0.932 38.963 38.000 0.051 0.000 1.368 92 I HN 0.194 nan 8.210 nan 0.000 0.466 93 L N 6.191 127.481 121.223 0.112 0.000 2.350 93 L HA 0.371 4.711 4.340 0.001 0.000 0.275 93 L C 0.657 177.607 176.870 0.134 0.000 1.099 93 L CA -0.068 54.826 54.840 0.090 0.000 0.808 93 L CB 1.268 43.324 42.059 -0.005 0.000 1.149 93 L HN 0.702 nan 8.230 nan 0.000 0.442 94 S N 0.231 116.032 115.700 0.168 0.000 2.786 94 S HA 0.229 4.699 4.470 0.001 0.000 0.307 94 S C 0.991 175.716 174.600 0.207 0.000 1.121 94 S CA -0.650 57.656 58.200 0.176 0.000 0.975 94 S CB 0.982 64.278 63.200 0.161 0.000 1.220 94 S HN 0.703 nan 8.310 nan 0.000 0.550 95 H N 0.931 120.057 119.070 0.093 0.000 2.457 95 H HA -0.089 4.467 4.556 0.001 0.000 0.297 95 H C 1.567 176.914 175.328 0.032 0.000 1.092 95 H CA 2.090 58.170 56.048 0.053 0.000 1.309 95 H CB -0.493 29.278 29.762 0.015 0.000 1.382 95 H HN 0.732 nan 8.280 nan 0.000 0.535 96 N N -0.849 117.962 118.700 0.184 0.000 2.137 96 N HA -0.182 4.558 4.740 0.001 0.000 0.190 96 N C 1.615 177.225 175.510 0.167 0.000 1.017 96 N CA 1.373 54.509 53.050 0.143 0.000 0.859 96 N CB -0.102 38.487 38.487 0.171 0.000 1.002 96 N HN 0.236 nan 8.380 nan 0.000 0.428 97 F N 0.916 120.910 119.950 0.074 0.000 2.343 97 F HA 0.223 4.749 4.527 -0.000 0.000 0.286 97 F C 1.784 177.677 175.800 0.156 0.000 1.057 97 F CA 0.182 58.279 58.000 0.163 0.000 1.365 97 F CB -0.064 38.993 39.000 0.095 0.000 1.114 97 F HN -0.146 nan 8.300 nan 0.000 0.545 98 L N 1.441 122.816 121.223 0.254 0.000 2.127 98 L HA -0.247 4.094 4.340 0.001 0.000 0.211 98 L C 2.425 179.186 176.870 -0.182 0.000 1.089 98 L CA 1.827 56.729 54.840 0.102 0.000 0.757 98 L CB -0.985 41.122 42.059 0.079 0.000 0.899 98 L HN 0.234 nan 8.230 nan 0.000 0.434 99 K N -0.498 119.622 120.400 -0.468 0.000 2.211 99 K HA -0.218 4.102 4.320 0.001 0.000 0.204 99 K C 1.727 178.013 176.600 -0.523 0.000 1.047 99 K CA 1.644 57.568 56.287 -0.606 0.000 0.935 99 K CB -0.487 31.579 32.500 -0.724 0.000 0.728 99 K HN 0.215 nan 8.250 nan 0.000 0.452 100 Y N 0.118 120.168 120.300 -0.417 0.000 2.457 100 Y HA 0.094 4.645 4.550 0.003 0.000 0.292 100 Y C 0.366 175.711 175.900 -0.925 0.000 1.125 100 Y CA 0.252 57.932 58.100 -0.699 0.000 1.254 100 Y CB 0.206 38.090 38.460 -0.959 0.000 1.012 100 Y HN -0.052 nan 8.280 nan 0.000 0.555 101 F N 1.494 121.365 119.950 -0.132 0.000 2.542 101 F HA 0.352 4.879 4.527 0.000 0.000 0.323 101 F C -2.407 173.347 175.800 -0.077 0.000 1.411 101 F CA -3.242 54.692 58.000 -0.110 0.000 1.124 101 F CB 0.231 39.147 39.000 -0.140 0.000 1.331 101 F HN -0.201 nan 8.300 nan 0.000 0.560 102 P HA -0.098 nan 4.420 nan 0.000 0.257 102 P C -0.046 177.298 177.300 0.073 0.000 1.189 102 P CA 0.645 63.757 63.100 0.021 0.000 0.780 102 P CB 0.452 32.144 31.700 -0.014 0.000 0.772 103 N N 2.021 120.772 118.700 0.086 0.000 2.714 103 N HA -0.157 4.583 4.740 0.001 0.000 0.250 103 N C 0.177 175.767 175.510 0.132 0.000 1.117 103 N CA 0.951 54.072 53.050 0.118 0.000 0.719 103 N CB -0.782 37.779 38.487 0.124 0.000 1.081 103 N HN 0.569 nan 8.380 nan 0.000 0.557 104 K N -0.303 120.149 120.400 0.088 0.000 2.564 104 K HA 0.298 4.618 4.320 0.001 0.000 0.205 104 K C -0.169 176.367 176.600 -0.107 0.000 1.053 104 K CA 0.035 56.312 56.287 -0.017 0.000 1.072 104 K CB 1.199 33.747 32.500 0.079 0.000 0.822 104 K HN -0.010 nan 8.250 nan 0.000 0.497 105 V N 3.154 123.046 119.914 -0.037 0.000 2.407 105 V HA 0.508 4.628 4.120 0.001 0.000 0.291 105 V C 0.026 176.080 176.094 -0.067 0.000 1.018 105 V CA -1.061 61.201 62.300 -0.063 0.000 0.842 105 V CB 1.611 33.473 31.823 0.065 0.000 0.996 105 V HN 0.184 nan 8.190 nan 0.000 0.426 106 I N 2.003 122.498 120.570 -0.125 0.000 2.957 106 I HA 0.849 5.019 4.170 0.001 0.000 0.310 106 I C -0.738 175.282 176.117 -0.162 0.000 1.063 106 I CA -0.731 60.498 61.300 -0.118 0.000 1.033 106 I CB 2.539 40.518 38.000 -0.035 0.000 1.230 106 I HN 0.577 nan 8.210 nan 0.000 0.447 107 N N 1.949 120.485 118.700 -0.274 0.000 2.494 107 N HA 0.595 5.336 4.740 0.001 0.000 0.270 107 N C -1.912 173.534 175.510 -0.107 0.000 1.285 107 N CA -0.627 52.295 53.050 -0.213 0.000 0.812 107 N CB 2.387 40.712 38.487 -0.271 0.000 1.557 107 N HN 0.828 nan 8.380 nan 0.000 0.487 108 I N 1.678 122.287 120.570 0.065 0.000 2.362 108 I HA 0.437 4.608 4.170 0.001 0.000 0.289 108 I C -1.284 174.984 176.117 0.251 0.000 0.994 108 I CA -0.261 61.134 61.300 0.159 0.000 1.158 108 I CB 0.746 38.819 38.000 0.122 0.000 1.315 108 I HN 0.723 nan 8.210 nan 0.000 0.451 109 H N 8.240 127.435 119.070 0.209 0.000 2.529 109 H HA 0.577 5.133 4.556 0.001 0.000 0.348 109 H C -2.464 172.941 175.328 0.128 0.000 1.079 109 H CA -2.208 53.948 56.048 0.180 0.000 1.198 109 H CB 2.211 32.100 29.762 0.213 0.000 1.521 109 H HN 0.363 nan 8.280 nan 0.000 0.514 110 P HA 0.072 nan 4.420 nan 0.000 0.228 110 P C -1.106 176.105 177.300 -0.148 0.000 1.748 110 P CA 0.180 63.155 63.100 -0.209 0.000 0.909 110 P CB -0.356 31.231 31.700 -0.190 0.000 1.882 111 S N -0.314 115.401 115.700 0.026 0.000 2.611 111 S HA 0.394 4.865 4.470 0.001 0.000 0.268 111 S C -0.919 173.807 174.600 0.210 0.000 1.156 111 S CA -0.946 57.367 58.200 0.187 0.000 0.817 111 S CB 0.713 64.115 63.200 0.335 0.000 1.122 111 S HN -0.012 nan 8.310 nan 0.000 0.466 112 L N 2.714 124.035 121.223 0.163 0.000 2.358 112 L HA 0.388 4.729 4.340 0.001 0.000 0.274 112 L C 0.119 177.014 176.870 0.042 0.000 1.136 112 L CA -0.845 54.047 54.840 0.087 0.000 0.970 112 L CB -0.422 41.666 42.059 0.049 0.000 1.314 112 L HN 0.701 nan 8.230 nan 0.000 0.427 113 I N 1.621 122.216 120.570 0.043 0.000 2.948 113 I HA 0.073 4.244 4.170 0.001 0.000 0.290 113 I C -1.130 174.941 176.117 -0.077 0.000 1.226 113 I CA -0.793 60.473 61.300 -0.057 0.000 1.413 113 I CB -0.307 37.596 38.000 -0.161 0.000 1.352 113 I HN 0.331 nan 8.210 nan 0.000 0.597 114 P HA 0.088 nan 4.420 nan 0.000 0.242 114 P C 0.191 177.379 177.300 -0.186 0.000 1.197 114 P CA 0.224 63.239 63.100 -0.142 0.000 0.765 114 P CB -0.211 31.415 31.700 -0.123 0.000 0.936 115 A N 0.344 123.027 122.820 -0.227 0.000 2.425 115 A HA 0.346 4.667 4.320 0.001 0.000 0.249 115 A C -0.016 177.391 177.584 -0.295 0.000 1.084 115 A CA -0.353 51.398 52.037 -0.476 0.000 0.781 115 A CB -0.884 17.761 19.000 -0.591 0.000 1.019 115 A HN 0.099 nan 8.150 nan 0.000 0.490 116 F N -0.659 119.267 119.950 -0.040 0.000 2.773 116 F HA -0.218 4.309 4.527 0.001 0.000 0.251 116 F C 0.740 176.626 175.800 0.142 0.000 1.020 116 F CA 1.152 59.173 58.000 0.035 0.000 0.924 116 F CB -2.344 36.679 39.000 0.038 0.000 0.919 116 F HN 0.746 nan 8.300 nan 0.000 0.846 117 Q N 0.298 120.184 119.800 0.143 0.000 2.317 117 Q HA 0.613 4.953 4.340 0.001 0.000 0.229 117 Q C 1.128 177.211 176.000 0.139 0.000 0.984 117 Q CA 0.003 55.821 55.803 0.025 0.000 0.911 117 Q CB 1.254 29.934 28.738 -0.097 0.000 1.217 117 Q HN 0.747 nan 8.270 nan 0.000 0.501 118 G N -0.411 108.460 108.800 0.119 0.000 2.660 118 G HA2 -0.226 3.735 3.960 0.001 0.000 0.215 118 G HA3 -0.226 3.735 3.960 0.001 0.000 0.215 118 G C -0.786 174.244 174.900 0.216 0.000 1.345 118 G CA -0.913 44.280 45.100 0.155 0.000 0.877 118 G HN 0.477 nan 8.290 nan 0.000 0.549 119 L N 0.828 122.132 121.223 0.134 0.000 2.439 119 L HA 0.370 4.710 4.340 0.001 0.000 0.269 119 L C 1.285 178.226 176.870 0.118 0.000 1.179 119 L CA -0.174 54.706 54.840 0.065 0.000 0.828 119 L CB 0.336 42.432 42.059 0.062 0.000 1.106 119 L HN 0.805 nan 8.230 nan 0.000 0.467 120 H N 1.076 120.167 119.070 0.036 0.000 2.692 120 H HA -0.191 4.365 4.556 0.001 0.000 0.316 120 H C 1.216 176.537 175.328 -0.011 0.000 1.176 120 H CA 0.536 56.586 56.048 0.003 0.000 1.142 120 H CB -0.919 28.845 29.762 0.004 0.000 1.475 120 H HN 0.862 nan 8.280 nan 0.000 0.423 121 A N 0.472 123.316 122.820 0.041 0.000 1.972 121 A HA -0.231 4.089 4.320 0.001 0.000 0.219 121 A C 2.317 179.847 177.584 -0.090 0.000 1.169 121 A CA 1.846 53.901 52.037 0.031 0.000 0.635 121 A CB -0.075 18.915 19.000 -0.017 0.000 0.810 121 A HN 0.513 nan 8.150 nan 0.000 0.446 122 Q N -0.278 119.476 119.800 -0.076 0.000 2.046 122 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 122 Q C 2.117 178.049 176.000 -0.114 0.000 0.975 122 Q CA 1.818 57.566 55.803 -0.091 0.000 0.836 122 Q CB -0.254 28.456 28.738 -0.047 0.000 0.896 122 Q HN 0.700 nan 8.270 nan 0.000 0.428 123 K N 0.510 120.882 120.400 -0.047 0.000 2.097 123 K HA -0.184 4.137 4.320 0.001 0.000 0.206 123 K C 2.095 178.621 176.600 -0.124 0.000 1.049 123 K CA 1.223 57.477 56.287 -0.055 0.000 0.933 123 K CB 0.082 32.577 32.500 -0.008 0.000 0.717 123 K HN 0.249 nan 8.250 nan 0.000 0.442 124 Q N -0.296 119.406 119.800 -0.164 0.000 2.061 124 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 124 Q C 2.116 177.710 176.000 -0.678 0.000 0.984 124 Q CA 1.638 57.281 55.803 -0.266 0.000 0.846 124 Q CB -0.183 28.458 28.738 -0.161 0.000 0.902 124 Q HN 0.392 nan 8.270 nan 0.000 0.421 125 A N 0.311 122.521 122.820 -1.018 0.000 1.902 125 A HA -0.145 4.175 4.320 0.001 0.000 0.217 125 A C 2.341 179.745 177.584 -0.300 0.000 1.181 125 A CA 1.429 52.861 52.037 -1.009 0.000 0.623 125 A CB -0.709 17.939 19.000 -0.586 0.000 0.818 125 A HN 0.215 nan 8.150 nan 0.000 0.443 126 V N 0.323 120.121 119.914 -0.194 0.000 2.295 126 V HA -0.264 3.857 4.120 0.001 0.000 0.246 126 V C 2.415 178.488 176.094 -0.036 0.000 1.049 126 V CA 2.274 64.527 62.300 -0.078 0.000 1.024 126 V CB -0.887 30.897 31.823 -0.065 0.000 0.648 126 V HN 0.645 nan 8.190 nan 0.000 0.447 127 E N -0.690 119.486 120.200 -0.039 0.000 2.106 127 E HA -0.224 4.126 4.350 0.001 0.000 0.192 127 E C 2.057 178.682 176.600 0.042 0.000 0.984 127 E CA 1.398 57.796 56.400 -0.004 0.000 0.806 127 E CB -0.223 29.477 29.700 0.000 0.000 0.750 127 E HN 0.636 nan 8.360 nan 0.000 0.458 128 F N 0.701 120.625 119.950 -0.043 0.000 2.186 128 F HA -0.017 4.511 4.527 0.001 0.000 0.299 128 F C 1.474 177.306 175.800 0.052 0.000 1.090 128 F CA 1.666 59.704 58.000 0.063 0.000 1.307 128 F CB 0.234 39.373 39.000 0.231 0.000 1.019 128 F HN 0.117 nan 8.300 nan 0.000 0.489 129 G N 0.869 109.795 108.800 0.210 0.000 2.140 129 G HA2 -0.200 3.761 3.960 0.001 0.000 0.211 129 G HA3 -0.200 3.761 3.960 0.001 0.000 0.211 129 G C 0.053 175.088 174.900 0.224 0.000 1.013 129 G CA 0.023 45.194 45.100 0.119 0.000 0.705 129 G HN 0.785 nan 8.290 nan 0.000 0.508 130 V N -2.613 117.524 119.914 0.371 0.000 3.237 130 V HA 0.605 4.726 4.120 0.001 0.000 0.305 130 V C 1.359 177.517 176.094 0.107 0.000 1.096 130 V CA 0.227 62.715 62.300 0.313 0.000 1.130 130 V CB 1.053 33.089 31.823 0.355 0.000 1.048 130 V HN 0.059 nan 8.190 nan 0.000 0.484 131 K N 0.610 121.018 120.400 0.014 0.000 2.361 131 K HA 0.364 4.685 4.320 0.001 0.000 0.194 131 K C -0.496 175.827 176.600 -0.463 0.000 1.032 131 K CA 0.592 56.731 56.287 -0.247 0.000 1.048 131 K CB 0.068 32.356 32.500 -0.353 0.000 0.842 131 K HN 0.683 nan 8.250 nan 0.000 0.526 132 F N -0.656 119.338 119.950 0.072 0.000 2.561 132 F HA 0.367 4.895 4.527 0.001 0.000 0.313 132 F C 0.509 176.352 175.800 0.072 0.000 1.126 132 F CA -0.789 57.239 58.000 0.048 0.000 0.918 132 F CB 2.065 41.080 39.000 0.025 0.000 1.199 132 F HN -0.293 nan 8.300 nan 0.000 0.444 133 S N 0.967 116.823 115.700 0.261 0.000 3.331 133 S HA 0.982 5.452 4.470 0.001 0.000 0.316 133 S C -0.244 174.430 174.600 0.123 0.000 1.104 133 S CA 0.041 58.355 58.200 0.188 0.000 0.977 133 S CB 1.520 64.799 63.200 0.131 0.000 1.370 133 S HN 1.356 nan 8.310 nan 0.000 0.731 134 G N -0.323 108.531 108.800 0.091 0.000 2.334 134 G HA2 0.304 4.264 3.960 0.001 0.000 0.249 134 G HA3 0.304 4.264 3.960 0.001 0.000 0.249 134 G C -0.848 174.092 174.900 0.067 0.000 1.327 134 G CA -0.004 45.124 45.100 0.046 0.000 0.979 134 G HN 1.790 nan 8.290 nan 0.000 0.471 135 C N -1.874 117.467 119.300 0.068 0.000 2.994 135 C HA 0.989 5.450 4.460 0.001 0.000 0.304 135 C C -0.140 174.930 174.990 0.134 0.000 1.273 135 C CA -0.437 58.645 59.018 0.106 0.000 1.537 135 C CB 1.204 29.011 27.740 0.111 0.000 2.001 135 C HN 1.156 nan 8.230 nan 0.000 0.471 136 T N 1.174 115.845 114.554 0.194 0.000 2.916 136 T HA 0.610 4.960 4.350 0.001 0.000 0.298 136 T C -0.826 174.052 174.700 0.296 0.000 1.031 136 T CA -0.374 61.860 62.100 0.223 0.000 0.993 136 T CB 1.689 70.685 68.868 0.214 0.000 1.045 136 T HN 0.746 nan 8.240 nan 0.000 0.454 137 V N 5.699 125.769 119.914 0.261 0.000 2.398 137 V HA 0.534 4.654 4.120 0.001 0.000 0.286 137 V C -0.154 176.104 176.094 0.274 0.000 1.026 137 V CA -0.666 61.776 62.300 0.236 0.000 0.868 137 V CB 0.723 32.674 31.823 0.213 0.000 0.982 137 V HN 0.988 nan 8.190 nan 0.000 0.443 138 H N 4.084 123.243 119.070 0.148 0.000 2.946 138 H HA 0.554 5.110 4.556 0.001 0.000 0.365 138 H C -1.264 174.142 175.328 0.131 0.000 1.197 138 H CA -1.310 54.815 56.048 0.128 0.000 1.131 138 H CB 1.710 31.525 29.762 0.089 0.000 1.849 138 H HN 0.324 nan 8.280 nan 0.000 0.555 139 I N 2.444 123.121 120.570 0.178 0.000 2.441 139 I HA 0.039 4.209 4.170 0.001 0.000 0.287 139 I C 0.645 176.848 176.117 0.143 0.000 1.049 139 I CA -0.513 60.860 61.300 0.122 0.000 1.381 139 I CB 1.179 39.274 38.000 0.159 0.000 1.409 139 I HN 0.317 nan 8.210 nan 0.000 0.523 140 V N 7.232 127.186 119.914 0.068 0.000 2.530 140 V HA 0.186 4.306 4.120 0.001 0.000 0.282 140 V C 0.186 176.357 176.094 0.129 0.000 1.048 140 V CA -0.211 62.157 62.300 0.114 0.000 0.997 140 V CB 1.166 33.026 31.823 0.062 0.000 0.987 140 V HN 0.911 nan 8.190 nan 0.000 0.477 141 D N 2.609 123.093 120.400 0.139 0.000 2.904 141 D HA 0.254 4.894 4.640 0.001 0.000 0.290 141 D C 0.350 176.716 176.300 0.111 0.000 1.180 141 D CA -0.702 53.368 54.000 0.116 0.000 1.065 141 D CB 0.837 41.698 40.800 0.102 0.000 1.386 141 D HN 0.276 nan 8.370 nan 0.000 0.599 142 E N -0.597 119.665 120.200 0.102 0.000 2.502 142 E HA 0.127 4.477 4.350 0.001 0.000 0.194 142 E C 0.239 176.880 176.600 0.069 0.000 1.062 142 E CA 0.007 56.463 56.400 0.094 0.000 0.867 142 E CB 0.141 29.899 29.700 0.097 0.000 0.888 142 E HN 0.441 nan 8.360 nan 0.000 0.510 143 S N -0.582 115.153 115.700 0.059 0.000 2.645 143 S HA 0.213 4.683 4.470 0.001 0.000 0.266 143 S C 0.178 174.794 174.600 0.027 0.000 1.258 143 S CA -1.024 57.194 58.200 0.031 0.000 0.990 143 S CB 1.791 64.997 63.200 0.011 0.000 0.967 143 S HN -0.020 nan 8.310 nan 0.000 0.556 144 V N 2.295 122.207 119.914 -0.003 0.000 2.284 144 V HA 0.240 4.361 4.120 0.001 0.000 0.260 144 V C -0.741 175.291 176.094 -0.105 0.000 1.084 144 V CA -0.265 62.023 62.300 -0.020 0.000 0.894 144 V CB -1.361 30.456 31.823 -0.010 0.000 1.119 144 V HN 0.982 nan 8.190 nan 0.000 0.484 145 D N 4.690 125.007 120.400 -0.138 0.000 2.735 145 D HA -0.216 4.425 4.640 0.001 0.000 0.235 145 D C 0.557 176.632 176.300 -0.375 0.000 1.175 145 D CA 1.074 54.824 54.000 -0.417 0.000 0.683 145 D CB -1.003 39.455 40.800 -0.570 0.000 1.008 145 D HN 0.926 nan 8.370 nan 0.000 0.416 146 A N -0.362 122.328 122.820 -0.216 0.000 2.592 146 A HA 0.557 4.877 4.320 0.001 0.000 0.290 146 A C 1.067 178.614 177.584 -0.063 0.000 0.998 146 A CA 0.349 52.300 52.037 -0.145 0.000 0.983 146 A CB 0.708 19.657 19.000 -0.085 0.000 1.240 146 A HN 0.387 nan 8.150 nan 0.000 0.535 147 G N 0.270 109.071 108.800 0.002 0.000 2.543 147 G HA2 0.515 4.476 3.960 0.001 0.000 0.290 147 G HA3 0.515 4.476 3.960 0.001 0.000 0.290 147 G C -2.835 172.129 174.900 0.106 0.000 1.310 147 G CA -1.703 43.458 45.100 0.101 0.000 1.025 147 G HN 0.099 nan 8.290 nan 0.000 0.502 148 P HA 0.111 nan 4.420 nan 0.000 0.261 148 P C -0.302 177.089 177.300 0.151 0.000 1.173 148 P CA -0.068 63.097 63.100 0.109 0.000 0.760 148 P CB 0.720 32.483 31.700 0.105 0.000 0.783 149 V N 5.869 125.852 119.914 0.114 0.000 2.432 149 V HA 0.090 4.210 4.120 0.001 0.000 0.275 149 V C 1.451 177.625 176.094 0.134 0.000 1.043 149 V CA 0.016 62.398 62.300 0.136 0.000 0.925 149 V CB 0.988 32.865 31.823 0.089 0.000 0.985 149 V HN 0.513 nan 8.190 nan 0.000 0.466 150 I N 4.376 125.050 120.570 0.172 0.000 2.512 150 I HA 0.213 4.384 4.170 0.001 0.000 0.247 150 I C 0.563 176.784 176.117 0.173 0.000 1.094 150 I CA 1.531 62.927 61.300 0.161 0.000 1.427 150 I CB 0.632 38.760 38.000 0.213 0.000 1.149 150 I HN 0.453 nan 8.210 nan 0.000 0.438 151 V N 0.634 120.673 119.914 0.209 0.000 3.077 151 V HA 0.432 4.552 4.120 0.001 0.000 0.299 151 V C -1.812 174.381 176.094 0.166 0.000 1.276 151 V CA -0.418 62.006 62.300 0.207 0.000 0.993 151 V CB 2.699 34.731 31.823 0.348 0.000 1.076 151 V HN 0.376 nan 8.190 nan 0.000 0.434 152 Q N 2.901 122.768 119.800 0.111 0.000 2.421 152 Q HA 0.868 5.209 4.340 0.001 0.000 0.280 152 Q C -1.079 174.922 176.000 0.000 0.000 1.085 152 Q CA -0.608 55.236 55.803 0.068 0.000 0.807 152 Q CB 2.572 31.336 28.738 0.043 0.000 1.405 152 Q HN 1.127 nan 8.270 nan 0.000 0.419 153 A N 1.170 123.962 122.820 -0.047 0.000 2.356 153 A HA 0.634 4.955 4.320 0.001 0.000 0.310 153 A C -1.265 176.160 177.584 -0.266 0.000 1.075 153 A CA -0.586 51.315 52.037 -0.226 0.000 0.746 153 A CB 1.602 20.472 19.000 -0.216 0.000 1.221 153 A HN 0.437 nan 8.150 nan 0.000 0.443 154 V N 3.572 123.272 119.914 -0.355 0.000 2.481 154 V HA 0.692 4.812 4.120 0.001 0.000 0.286 154 V C -0.790 175.146 176.094 -0.263 0.000 1.042 154 V CA -0.162 61.987 62.300 -0.252 0.000 0.928 154 V CB 1.465 33.117 31.823 -0.284 0.000 0.986 154 V HN 0.733 nan 8.190 nan 0.000 0.462 155 V N 8.165 128.052 119.914 -0.044 0.000 2.638 155 V HA 0.471 4.592 4.120 0.001 0.000 0.306 155 V C -2.477 173.753 176.094 0.227 0.000 1.052 155 V CA -1.762 60.572 62.300 0.056 0.000 0.885 155 V CB 2.219 34.086 31.823 0.074 0.000 0.999 155 V HN 0.827 nan 8.190 nan 0.000 0.424 156 P HA 0.271 nan 4.420 nan 0.000 0.275 156 P C -0.889 176.422 177.300 0.018 0.000 1.228 156 P CA -0.107 63.063 63.100 0.116 0.000 0.786 156 P CB 0.817 32.572 31.700 0.090 0.000 0.927 157 V N 4.224 124.091 119.914 -0.079 0.000 2.483 157 V HA 0.316 4.436 4.120 0.001 0.000 0.295 157 V C 0.345 176.399 176.094 -0.067 0.000 1.035 157 V CA -0.570 61.702 62.300 -0.047 0.000 0.896 157 V CB 1.105 32.906 31.823 -0.037 0.000 0.986 157 V HN 0.354 nan 8.190 nan 0.000 0.447 158 L N 5.699 126.901 121.223 -0.036 0.000 2.343 158 L HA 0.384 4.725 4.340 0.001 0.000 0.275 158 L C -1.404 175.447 176.870 -0.032 0.000 1.056 158 L CA -1.630 53.190 54.840 -0.034 0.000 0.804 158 L CB 1.445 43.493 42.059 -0.017 0.000 1.203 158 L HN 0.402 nan 8.230 nan 0.000 0.440 159 P HA -0.187 nan 4.420 nan 0.000 0.217 159 P C 0.737 178.023 177.300 -0.023 0.000 1.151 159 P CA 1.252 64.335 63.100 -0.028 0.000 0.849 159 P CB 0.263 31.947 31.700 -0.026 0.000 0.787 160 E N -1.119 119.069 120.200 -0.020 0.000 2.479 160 E HA 0.033 4.383 4.350 0.001 0.000 0.193 160 E C 0.063 176.653 176.600 -0.017 0.000 1.049 160 E CA 0.230 56.620 56.400 -0.017 0.000 0.870 160 E CB -0.464 29.228 29.700 -0.014 0.000 0.944 160 E HN 0.348 nan 8.360 nan 0.000 0.492 161 D N 2.845 123.234 120.400 -0.018 0.000 2.472 161 D HA 0.002 4.642 4.640 0.001 0.000 0.237 161 D C 0.166 176.454 176.300 -0.020 0.000 1.141 161 D CA 0.704 54.694 54.000 -0.017 0.000 0.875 161 D CB 0.747 41.537 40.800 -0.017 0.000 1.192 161 D HN 0.086 nan 8.370 nan 0.000 0.450 162 D N -1.080 119.309 120.400 -0.019 0.000 2.553 162 D HA 0.102 4.742 4.640 0.001 0.000 0.249 162 D C 0.902 177.189 176.300 -0.021 0.000 1.062 162 D CA -0.700 53.286 54.000 -0.022 0.000 1.085 162 D CB 0.535 41.324 40.800 -0.019 0.000 1.350 162 D HN 0.361 nan 8.370 nan 0.000 0.575 163 E N -0.219 119.968 120.200 -0.021 0.000 2.086 163 E HA -0.321 4.029 4.350 0.001 0.000 0.200 163 E C 1.072 177.669 176.600 -0.005 0.000 1.012 163 E CA 1.738 58.131 56.400 -0.013 0.000 0.812 163 E CB -0.054 29.647 29.700 0.003 0.000 0.743 163 E HN 0.395 nan 8.360 nan 0.000 0.453 164 N N -0.134 118.564 118.700 -0.004 0.000 2.142 164 N HA -0.127 4.613 4.740 0.001 0.000 0.186 164 N C 2.126 177.631 175.510 -0.009 0.000 1.023 164 N CA 1.978 55.025 53.050 -0.004 0.000 0.852 164 N CB -0.755 37.730 38.487 -0.004 0.000 0.998 164 N HN 0.450 nan 8.380 nan 0.000 0.424 165 T N -0.097 114.451 114.554 -0.010 0.000 2.777 165 T HA -0.090 4.260 4.350 0.001 0.000 0.266 165 T C 2.035 176.732 174.700 -0.004 0.000 1.040 165 T CA 0.722 62.818 62.100 -0.008 0.000 1.141 165 T CB -0.580 68.284 68.868 -0.008 0.000 0.868 165 T HN 0.060 nan 8.240 nan 0.000 0.444 166 L N 2.026 123.246 121.223 -0.006 0.000 2.056 166 L HA 0.286 4.626 4.340 0.001 0.000 0.207 166 L C 2.882 179.752 176.870 0.001 0.000 1.078 166 L CA 1.799 56.639 54.840 0.000 0.000 0.749 166 L CB -1.356 40.695 42.059 -0.013 0.000 0.901 166 L HN 0.352 nan 8.230 nan 0.000 0.433 167 A N -0.609 122.204 122.820 -0.012 0.000 1.917 167 A HA -0.329 3.991 4.320 0.001 0.000 0.219 167 A C 2.093 179.660 177.584 -0.028 0.000 1.182 167 A CA 2.102 54.127 52.037 -0.020 0.000 0.633 167 A CB -1.161 17.827 19.000 -0.020 0.000 0.819 167 A HN 0.625 nan 8.150 nan 0.000 0.448 168 D N -0.961 119.424 120.400 -0.026 0.000 2.117 168 D HA -0.150 4.491 4.640 0.001 0.000 0.197 168 D C 2.206 178.480 176.300 -0.043 0.000 0.987 168 D CA 1.360 55.335 54.000 -0.041 0.000 0.829 168 D CB -0.082 40.700 40.800 -0.029 0.000 0.961 168 D HN 0.411 nan 8.370 nan 0.000 0.460 169 R N -0.407 120.094 120.500 0.001 0.000 2.075 169 R HA -0.068 4.273 4.340 0.001 0.000 0.232 169 R C 2.087 178.456 176.300 0.116 0.000 1.126 169 R CA 0.822 56.951 56.100 0.050 0.000 0.963 169 R CB -0.283 30.067 30.300 0.084 0.000 0.858 169 R HN 0.306 nan 8.270 nan 0.000 0.435 170 I N 0.760 121.386 120.570 0.092 0.000 2.315 170 I HA -0.192 3.978 4.170 0.001 0.000 0.248 170 I C 2.235 178.382 176.117 0.050 0.000 1.117 170 I CA 0.765 62.145 61.300 0.133 0.000 1.404 170 I CB -0.686 37.350 38.000 0.061 0.000 1.071 170 I HN 0.061 nan 8.210 nan 0.000 0.419 171 L N 0.605 121.774 121.223 -0.090 0.000 2.127 171 L HA -0.182 4.158 4.340 0.001 0.000 0.211 171 L C 2.347 178.919 176.870 -0.497 0.000 1.089 171 L CA 1.791 56.455 54.840 -0.294 0.000 0.757 171 L CB -0.635 41.236 42.059 -0.313 0.000 0.899 171 L HN 0.093 nan 8.230 nan 0.000 0.434 172 K N -1.169 119.016 120.400 -0.359 0.000 2.097 172 K HA -0.201 4.120 4.320 0.001 0.000 0.206 172 K C 1.953 178.237 176.600 -0.526 0.000 1.049 172 K CA 1.917 57.919 56.287 -0.474 0.000 0.933 172 K CB -0.711 31.478 32.500 -0.520 0.000 0.717 172 K HN 0.494 nan 8.250 nan 0.000 0.442 173 W N 1.583 122.788 121.300 -0.159 0.000 2.523 173 W HA 0.018 4.678 4.660 0.001 0.000 0.278 173 W C 2.044 178.506 176.519 -0.094 0.000 1.236 173 W CA 0.130 57.408 57.345 -0.112 0.000 1.306 173 W CB -0.066 29.359 29.460 -0.059 0.000 1.101 173 W HN 0.175 nan 8.180 nan 0.000 0.577 174 E N -0.442 119.801 120.200 0.072 0.000 2.077 174 E HA -0.221 4.129 4.350 0.001 0.000 0.193 174 E C 1.416 178.082 176.600 0.109 0.000 0.989 174 E CA 1.392 57.837 56.400 0.076 0.000 0.800 174 E CB -0.522 29.193 29.700 0.024 0.000 0.746 174 E HN 0.545 nan 8.360 nan 0.000 0.452 175 H N -0.215 118.808 119.070 -0.078 0.000 2.561 175 H HA 0.009 4.566 4.556 0.002 0.000 0.278 175 H C 1.622 176.792 175.328 -0.263 0.000 1.014 175 H CA 0.424 56.386 56.048 -0.144 0.000 1.211 175 H CB 0.308 29.959 29.762 -0.185 0.000 1.365 175 H HN 0.023 nan 8.280 nan 0.000 0.594 176 K N 0.375 120.676 120.400 -0.166 0.000 2.286 176 K HA 0.066 4.386 4.320 0.001 0.000 0.203 176 K C 2.082 178.703 176.600 0.035 0.000 1.078 176 K CA 0.435 56.504 56.287 -0.364 0.000 0.957 176 K CB 0.428 32.653 32.500 -0.458 0.000 1.018 176 K HN 0.202 nan 8.250 nan 0.000 0.484 177 I N -0.452 120.177 120.570 0.099 0.000 2.546 177 I HA -0.112 4.058 4.170 0.001 0.000 0.255 177 I C 2.043 178.216 176.117 0.094 0.000 1.163 177 I CA 0.843 62.212 61.300 0.115 0.000 1.457 177 I CB -0.110 37.990 38.000 0.167 0.000 1.092 177 I HN -0.038 nan 8.210 nan 0.000 0.434 178 L N 2.067 123.352 121.223 0.104 0.000 2.044 178 L HA 0.153 4.493 4.340 0.001 0.000 0.205 178 L C -0.460 176.455 176.870 0.075 0.000 1.075 178 L CA 1.944 56.843 54.840 0.099 0.000 0.747 178 L CB -1.617 40.498 42.059 0.093 0.000 0.903 178 L HN 0.088 nan 8.230 nan 0.000 0.435 179 P HA -0.178 nan 4.420 nan 0.000 0.217 179 P C 1.347 178.640 177.300 -0.011 0.000 1.150 179 P CA 1.101 64.249 63.100 0.081 0.000 0.832 179 P CB 0.042 31.864 31.700 0.203 0.000 0.787 180 Q N -0.404 119.363 119.800 -0.056 0.000 2.124 180 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 180 Q C 1.866 177.514 176.000 -0.586 0.000 0.977 180 Q CA 2.272 57.809 55.803 -0.442 0.000 0.850 180 Q CB -1.552 26.849 28.738 -0.560 0.000 0.901 180 Q HN 0.099 nan 8.270 nan 0.000 0.429 181 T N -0.282 114.162 114.554 -0.182 0.000 2.788 181 T HA -0.084 4.266 4.350 0.001 0.000 0.268 181 T C 1.756 176.643 174.700 0.311 0.000 1.044 181 T CA 1.271 63.485 62.100 0.190 0.000 1.139 181 T CB -0.292 68.767 68.868 0.320 0.000 0.867 181 T HN 0.112 nan 8.240 nan 0.000 0.454 182 V N 1.556 121.578 119.914 0.181 0.000 2.295 182 V HA -0.202 3.918 4.120 0.001 0.000 0.246 182 V C 2.654 178.849 176.094 0.168 0.000 1.049 182 V CA 1.885 64.301 62.300 0.193 0.000 1.024 182 V CB -0.675 31.184 31.823 0.061 0.000 0.648 182 V HN 0.385 nan 8.190 nan 0.000 0.447 183 Q N -0.715 119.095 119.800 0.016 0.000 2.084 183 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 183 Q C 1.958 178.019 176.000 0.103 0.000 0.978 183 Q CA 2.101 57.892 55.803 -0.020 0.000 0.844 183 Q CB -0.355 28.273 28.738 -0.183 0.000 0.898 183 Q HN 0.656 nan 8.270 nan 0.000 0.426 184 W N -0.412 120.913 121.300 0.041 0.000 2.358 184 W HA -0.121 4.540 4.660 0.001 0.000 0.303 184 W C 1.911 178.397 176.519 -0.055 0.000 1.208 184 W CA 0.724 58.046 57.345 -0.038 0.000 1.274 184 W CB -1.076 28.322 29.460 -0.104 0.000 1.138 184 W HN 0.220 nan 8.180 nan 0.000 0.515 185 F N 0.508 120.599 119.950 0.235 0.000 2.186 185 F HA -0.143 4.385 4.527 0.002 0.000 0.299 185 F C 2.548 178.406 175.800 0.096 0.000 1.090 185 F CA 1.994 60.077 58.000 0.137 0.000 1.307 185 F CB -1.170 37.889 39.000 0.098 0.000 1.019 185 F HN -0.172 nan 8.300 nan 0.000 0.489 186 A N -0.713 122.266 122.820 0.265 0.000 2.019 186 A HA -0.203 4.118 4.320 0.001 0.000 0.219 186 A C 1.909 179.565 177.584 0.119 0.000 1.164 186 A CA 1.406 53.534 52.037 0.152 0.000 0.644 186 A CB -0.630 18.427 19.000 0.095 0.000 0.805 186 A HN 0.499 nan 8.150 nan 0.000 0.449 187 Q N -0.494 119.385 119.800 0.132 0.000 2.320 187 Q HA 0.052 4.393 4.340 0.001 0.000 0.201 187 Q C -0.691 175.356 176.000 0.079 0.000 0.910 187 Q CA 0.162 56.026 55.803 0.102 0.000 0.946 187 Q CB 0.297 29.113 28.738 0.130 0.000 1.062 187 Q HN 0.565 nan 8.270 nan 0.000 0.503 188 D N 0.427 120.879 120.400 0.086 0.000 2.772 188 D HA -0.202 4.438 4.640 0.001 0.000 0.233 188 D C 0.159 176.462 176.300 0.005 0.000 1.143 188 D CA 0.726 54.759 54.000 0.056 0.000 0.700 188 D CB -0.690 40.139 40.800 0.049 0.000 1.076 188 D HN 0.423 nan 8.370 nan 0.000 0.430 189 R N -0.219 120.266 120.500 -0.026 0.000 2.397 189 R HA 0.187 4.527 4.340 0.001 0.000 0.241 189 R C 0.670 176.850 176.300 -0.200 0.000 0.914 189 R CA -0.308 55.733 56.100 -0.098 0.000 1.071 189 R CB 0.900 31.141 30.300 -0.098 0.000 1.116 189 R HN 0.101 nan 8.270 nan 0.000 0.524 190 I N 2.563 122.985 120.570 -0.247 0.000 2.312 190 I HA 0.190 4.360 4.170 0.001 0.000 0.291 190 I C -0.132 175.885 176.117 -0.165 0.000 1.031 190 I CA -0.481 60.617 61.300 -0.337 0.000 1.293 190 I CB 0.841 38.388 38.000 -0.756 0.000 1.403 190 I HN -0.051 nan 8.210 nan 0.000 0.484 191 I N 7.225 127.719 120.570 -0.128 0.000 2.404 191 I HA 0.429 4.599 4.170 0.001 0.000 0.293 191 I C 0.010 176.100 176.117 -0.045 0.000 0.992 191 I CA -0.668 60.592 61.300 -0.067 0.000 1.149 191 I CB 2.044 40.004 38.000 -0.067 0.000 1.315 191 I HN 0.185 nan 8.210 nan 0.000 0.446 192 I N 4.582 125.144 120.570 -0.012 0.000 2.406 192 I HA 0.334 4.505 4.170 0.001 0.000 0.290 192 I C -0.486 175.630 176.117 -0.001 0.000 0.999 192 I CA -0.468 60.835 61.300 0.005 0.000 1.124 192 I CB 1.602 39.625 38.000 0.039 0.000 1.289 192 I HN 0.518 nan 8.210 nan 0.000 0.441 193 D N 4.549 124.944 120.400 -0.007 0.000 2.402 193 D HA 0.553 5.194 4.640 0.001 0.000 0.252 193 D C 0.496 176.793 176.300 -0.006 0.000 1.294 193 D CA 0.482 54.476 54.000 -0.011 0.000 0.948 193 D CB 1.060 41.845 40.800 -0.026 0.000 1.202 193 D HN 0.867 nan 8.370 nan 0.000 0.561 194 G N 4.205 113.007 108.800 0.003 0.000 2.536 194 G HA2 -0.335 3.625 3.960 0.001 0.000 0.280 194 G HA3 -0.335 3.625 3.960 0.001 0.000 0.280 194 G C 0.619 175.528 174.900 0.015 0.000 1.152 194 G CA 0.349 45.452 45.100 0.006 0.000 0.970 194 G HN 0.706 nan 8.290 nan 0.000 0.549 195 R N 0.406 120.913 120.500 0.012 0.000 2.507 195 R HA 0.506 4.846 4.340 0.001 0.000 0.298 195 R C 0.441 176.753 176.300 0.020 0.000 0.999 195 R CA -0.004 56.110 56.100 0.023 0.000 1.082 195 R CB 0.219 30.531 30.300 0.020 0.000 1.246 195 R HN 0.386 nan 8.270 nan 0.000 0.553 196 K N 1.016 121.419 120.400 0.006 0.000 2.164 196 K HA 0.453 4.773 4.320 0.001 0.000 0.258 196 K C -0.983 175.614 176.600 -0.005 0.000 0.951 196 K CA -0.898 55.386 56.287 -0.006 0.000 0.844 196 K CB 2.766 35.247 32.500 -0.031 0.000 1.099 196 K HN -0.145 nan 8.250 nan 0.000 0.435 197 V N 3.872 123.784 119.914 -0.003 0.000 2.604 197 V HA 0.458 4.578 4.120 0.001 0.000 0.305 197 V C -0.550 175.523 176.094 -0.035 0.000 1.043 197 V CA -0.955 61.339 62.300 -0.011 0.000 0.888 197 V CB 1.692 33.528 31.823 0.021 0.000 0.995 197 V HN 0.612 nan 8.190 nan 0.000 0.429 198 I N 4.023 124.553 120.570 -0.067 0.000 2.545 198 I HA 0.462 4.633 4.170 0.001 0.000 0.292 198 I C -0.345 175.706 176.117 -0.110 0.000 1.040 198 I CA -0.764 60.493 61.300 -0.072 0.000 1.068 198 I CB 2.212 40.140 38.000 -0.121 0.000 1.251 198 I HN 0.269 nan 8.210 nan 0.000 0.424 199 V N 6.050 125.901 119.914 -0.106 0.000 2.350 199 V HA 0.254 4.375 4.120 0.001 0.000 0.276 199 V C 0.496 176.444 176.094 -0.244 0.000 1.028 199 V CA -1.049 61.024 62.300 -0.378 0.000 0.860 199 V CB 0.912 32.178 31.823 -0.929 0.000 0.990 199 V HN 0.618 nan 8.190 nan 0.000 0.453 200 K N 4.078 124.352 120.400 -0.209 0.000 2.511 200 K HA -0.004 4.317 4.320 0.001 0.000 0.280 200 K C 0.464 176.998 176.600 -0.110 0.000 1.008 200 K CA 0.343 56.558 56.287 -0.120 0.000 1.050 200 K CB 0.013 32.459 32.500 -0.090 0.000 0.889 200 K HN 0.720 nan 8.250 nan 0.000 0.484 201 D N -0.468 119.902 120.400 -0.050 0.000 2.860 201 D HA -0.226 4.415 4.640 0.001 0.000 0.229 201 D C -0.179 176.096 176.300 -0.042 0.000 1.169 201 D CA 1.391 55.375 54.000 -0.027 0.000 0.737 201 D CB -0.928 39.864 40.800 -0.015 0.000 1.080 201 D HN 0.665 nan 8.370 nan 0.000 0.424 202 A N -0.278 122.485 122.820 -0.095 0.000 2.264 202 A HA 0.577 4.898 4.320 0.001 0.000 0.304 202 A C 0.628 178.136 177.584 -0.126 0.000 1.100 202 A CA -0.171 51.752 52.037 -0.189 0.000 0.839 202 A CB 0.893 19.577 19.000 -0.526 0.000 1.121 202 A HN 0.018 nan 8.150 nan 0.000 0.496 203 T N 1.674 116.135 114.554 -0.156 0.000 2.728 203 T HA 0.478 4.829 4.350 0.001 0.000 0.296 203 T C -0.983 173.590 174.700 -0.212 0.000 0.940 203 T CA 0.615 62.663 62.100 -0.087 0.000 1.013 203 T CB -0.314 68.539 68.868 -0.026 0.000 0.912 203 T HN 0.384 nan 8.240 nan 0.000 0.484 204 Y N 0.370 120.653 120.300 -0.029 0.000 2.534 204 Y HA 0.550 5.101 4.550 0.001 0.000 0.329 204 Y C 1.362 177.247 175.900 -0.024 0.000 1.154 204 Y CA -0.242 57.837 58.100 -0.033 0.000 1.192 204 Y CB 1.732 40.160 38.460 -0.052 0.000 1.275 204 Y HN 0.819 nan 8.280 nan 0.000 0.491 205 G N 0.650 109.541 108.800 0.152 0.000 2.132 205 G HA2 -0.222 3.738 3.960 0.001 0.000 0.228 205 G HA3 -0.222 3.738 3.960 0.001 0.000 0.228 205 G C -0.166 174.748 174.900 0.023 0.000 1.000 205 G CA 0.135 45.276 45.100 0.069 0.000 0.693 205 G HN 0.850 nan 8.290 nan 0.000 0.515 206 T N -1.477 113.082 114.554 0.007 0.000 2.945 206 T HA 0.821 5.172 4.350 0.001 0.000 0.286 206 T C -0.089 174.585 174.700 -0.045 0.000 1.025 206 T CA -0.911 61.179 62.100 -0.015 0.000 1.039 206 T CB 2.891 71.751 68.868 -0.012 0.000 1.068 206 T HN 0.504 nan 8.240 nan 0.000 0.497 207 L N 1.902 123.093 121.223 -0.054 0.000 2.370 207 L HA 0.499 4.839 4.340 0.001 0.000 0.266 207 L C -1.339 175.477 176.870 -0.090 0.000 1.002 207 L CA -2.056 52.724 54.840 -0.100 0.000 0.818 207 L CB 2.728 44.726 42.059 -0.101 0.000 1.325 207 L HN 0.649 nan 8.230 nan 0.000 0.418 208 P HA 0.130 nan 4.420 nan 0.000 0.262 208 P C -0.495 176.592 177.300 -0.355 0.000 1.304 208 P CA 0.213 63.118 63.100 -0.325 0.000 0.859 208 P CB 0.615 32.005 31.700 -0.517 0.000 1.310 209 V N 1.148 120.938 119.914 -0.206 0.000 2.540 209 V HA 0.388 4.509 4.120 0.001 0.000 0.302 209 V C -0.277 175.791 176.094 -0.043 0.000 1.035 209 V CA -0.726 61.508 62.300 -0.110 0.000 0.873 209 V CB 2.032 33.857 31.823 0.004 0.000 0.992 209 V HN 0.117 nan 8.190 nan 0.000 0.428 210 N N 5.250 123.934 118.700 -0.026 0.000 2.480 210 N HA 0.442 5.183 4.740 0.001 0.000 0.289 210 N C -2.931 172.560 175.510 -0.031 0.000 1.073 210 N CA -1.369 51.658 53.050 -0.037 0.000 0.885 210 N CB 3.355 41.844 38.487 0.002 0.000 1.421 210 N HN 0.408 nan 8.380 nan 0.000 0.503 211 P HA 0.121 nan 4.420 nan 0.000 0.272 211 P C -0.567 176.692 177.300 -0.069 0.000 1.240 211 P CA -0.269 62.532 63.100 -0.498 0.000 0.791 211 P CB 0.827 31.830 31.700 -1.162 0.000 0.978 212 A N 2.258 125.048 122.820 -0.050 0.000 2.466 212 A HA 0.232 4.552 4.320 0.001 0.000 0.238 212 A C 0.649 178.366 177.584 0.223 0.000 1.074 212 A CA -0.333 51.754 52.037 0.084 0.000 0.774 212 A CB -0.633 18.397 19.000 0.050 0.000 1.015 212 A HN 0.522 nan 8.150 nan 0.000 0.498 213 L N 0.942 122.283 121.223 0.197 0.000 2.467 213 L HA 0.162 4.503 4.340 0.001 0.000 0.270 213 L C 1.111 178.064 176.870 0.137 0.000 1.205 213 L CA 0.245 55.187 54.840 0.171 0.000 0.828 213 L CB 0.350 42.544 42.059 0.225 0.000 1.101 213 L HN 0.973 nan 8.230 nan 0.000 0.479 214 E N 0.922 121.153 120.200 0.052 0.000 2.441 214 E HA 0.031 4.381 4.350 0.001 0.000 0.207 214 E C 1.605 178.160 176.600 -0.076 0.000 0.803 214 E CA 0.178 56.597 56.400 0.030 0.000 1.240 214 E CB 0.374 30.129 29.700 0.091 0.000 1.233 214 E HN 0.751 nan 8.360 nan 0.000 0.590 215 I N -1.712 118.721 120.570 -0.228 0.000 3.578 215 I HA 0.252 4.423 4.170 0.001 0.000 0.295 215 I C 0.136 175.909 176.117 -0.573 0.000 1.280 215 I CA 0.361 61.404 61.300 -0.429 0.000 1.347 215 I CB 0.169 37.790 38.000 -0.632 0.000 1.051 215 I HN -0.173 nan 8.210 nan 0.000 0.460 216 F N 0.000 119.921 119.950 -0.048 0.000 2.286 216 F HA 0.000 4.527 4.527 0.000 0.000 0.279 216 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 216 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574