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 3a58_1_D DATA FIRST_RESID 8 DATA SEQUENCE SIRRKLVIVG DGACGKTCLL IVNSKGQFPE VYVPTVFENY VADVEVDGRR DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDSNVVLI CFSIDLPDSL ENVQEKWIAE DATA SEQUENCE VLHFCQGVPI ILVGCKVDLR NDPQTIEQLR QEGQQPVTSQ EGQSVADQIG DATA SEQUENCE ATGYYECSAK TGYGVREVFE AATRASLM 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.613 174.600 0.021 0.000 1.055 8 S CA 0.000 58.210 58.200 0.017 0.000 1.107 8 S CB 0.000 63.210 63.200 0.016 0.000 0.593 9 I N 1.655 122.238 120.570 0.023 0.000 2.696 9 I HA 0.301 4.470 4.170 -0.000 0.000 0.284 9 I C 0.765 176.903 176.117 0.034 0.000 1.129 9 I CA -0.288 61.028 61.300 0.027 0.000 1.410 9 I CB 0.483 38.498 38.000 0.025 0.000 1.399 9 I HN 0.489 nan 8.210 nan 0.000 0.579 10 R N 4.932 125.456 120.500 0.040 0.000 2.295 10 R HA 0.580 4.920 4.340 -0.000 0.000 0.324 10 R C -0.771 175.563 176.300 0.056 0.000 0.968 10 R CA -0.882 55.250 56.100 0.053 0.000 0.837 10 R CB 1.573 31.907 30.300 0.057 0.000 1.133 10 R HN 0.446 nan 8.270 nan 0.000 0.450 11 R N 1.233 121.773 120.500 0.067 0.000 2.803 11 R HA 0.322 4.662 4.340 -0.000 0.000 0.276 11 R C -1.027 175.327 176.300 0.090 0.000 0.978 11 R CA -0.754 55.384 56.100 0.064 0.000 0.939 11 R CB 1.673 32.008 30.300 0.058 0.000 1.179 11 R HN 0.370 nan 8.270 nan 0.000 0.472 12 K N 3.060 123.498 120.400 0.064 0.000 2.274 12 K HA 0.481 4.801 4.320 -0.000 0.000 0.262 12 K C -1.355 175.274 176.600 0.049 0.000 0.961 12 K CA -0.596 55.729 56.287 0.062 0.000 0.833 12 K CB 1.114 33.572 32.500 -0.069 0.000 1.102 12 K HN 0.568 nan 8.250 nan 0.000 0.436 13 L N 4.934 126.233 121.223 0.127 0.000 2.341 13 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 13 L C -1.499 175.469 176.870 0.163 0.000 1.005 13 L CA -0.839 54.080 54.840 0.132 0.000 0.818 13 L CB 1.759 43.927 42.059 0.182 0.000 1.259 13 L HN 0.436 nan 8.230 nan 0.000 0.418 14 V N 6.077 126.061 119.914 0.117 0.000 2.581 14 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 14 V C -0.297 175.885 176.094 0.147 0.000 1.041 14 V CA -0.525 61.867 62.300 0.152 0.000 0.907 14 V CB 1.937 33.839 31.823 0.132 0.000 0.994 14 V HN 0.691 nan 8.190 nan 0.000 0.442 15 I N 5.549 126.205 120.570 0.143 0.000 2.466 15 I HA 0.765 4.935 4.170 -0.000 0.000 0.289 15 I C -0.811 175.319 176.117 0.022 0.000 1.026 15 I CA -0.498 60.850 61.300 0.080 0.000 1.078 15 I CB 1.644 39.700 38.000 0.093 0.000 1.249 15 I HN 0.587 nan 8.210 nan 0.000 0.429 16 V N 3.671 123.540 119.914 -0.074 0.000 3.167 16 V HA 1.126 5.246 4.120 -0.000 0.000 0.310 16 V C -0.298 175.411 176.094 -0.643 0.000 1.207 16 V CA -0.090 62.045 62.300 -0.274 0.000 1.059 16 V CB 1.270 32.999 31.823 -0.157 0.000 1.079 16 V HN 1.134 nan 8.190 nan 0.000 0.446 17 G N 0.070 108.111 108.800 -1.266 0.000 2.345 17 G HA2 0.339 4.299 3.960 -0.000 0.000 0.310 17 G HA3 0.339 4.299 3.960 -0.000 0.000 0.310 17 G C -1.608 172.999 174.900 -0.488 0.000 1.476 17 G CA -0.551 43.747 45.100 -1.337 0.000 0.978 17 G HN 1.010 nan 8.290 nan 0.000 0.656 18 D N -0.090 120.361 120.400 0.086 0.000 2.563 18 D HA 0.391 5.031 4.640 -0.000 0.000 0.229 18 D C 1.369 177.780 176.300 0.185 0.000 1.159 18 D CA 1.584 55.812 54.000 0.380 0.000 0.869 18 D CB 0.490 41.484 40.800 0.324 0.000 1.203 18 D HN 0.843 nan 8.370 nan 0.000 0.478 19 G N 0.412 109.336 108.800 0.206 0.000 2.380 19 G HA2 0.355 4.314 3.960 -0.000 0.000 0.242 19 G HA3 0.355 4.314 3.960 -0.000 0.000 0.242 19 G C 0.762 175.672 174.900 0.017 0.000 1.298 19 G CA 0.119 45.304 45.100 0.142 0.000 0.878 19 G HN 1.002 nan 8.290 nan 0.000 0.542 20 A N 0.048 122.810 122.820 -0.097 0.000 2.899 20 A HA -0.280 4.040 4.320 -0.000 0.000 0.257 20 A C 1.907 179.376 177.584 -0.192 0.000 1.335 20 A CA 1.822 53.624 52.037 -0.391 0.000 0.924 20 A CB -2.253 16.356 19.000 -0.652 0.000 1.105 20 A HN 2.304 nan 8.150 nan 0.000 0.765 21 C N -2.507 116.746 119.300 -0.078 0.000 2.576 21 C HA 0.548 5.008 4.460 -0.000 0.000 0.267 21 C C 2.091 177.044 174.990 -0.061 0.000 1.364 21 C CA 0.680 59.668 59.018 -0.050 0.000 1.723 21 C CB -0.852 26.879 27.740 -0.016 0.000 1.778 21 C HN 2.600 nan 8.230 nan 0.000 0.572 22 G N 0.672 109.441 108.800 -0.051 0.000 2.159 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.170 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.170 22 G C 0.773 175.680 174.900 0.012 0.000 1.007 22 G CA 0.260 45.354 45.100 -0.010 0.000 0.672 22 G HN 0.528 nan 8.290 nan 0.000 0.507 23 K N -0.130 120.274 120.400 0.006 0.000 2.009 23 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 23 K C 2.543 179.179 176.600 0.061 0.000 1.049 23 K CA 1.995 58.299 56.287 0.028 0.000 0.929 23 K CB -0.349 32.164 32.500 0.023 0.000 0.714 23 K HN 0.316 nan 8.250 nan 0.000 0.440 24 T N 0.876 115.472 114.554 0.069 0.000 2.777 24 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 24 T C 2.150 176.858 174.700 0.013 0.000 1.040 24 T CA 1.140 63.272 62.100 0.054 0.000 1.141 24 T CB -0.396 68.522 68.868 0.082 0.000 0.868 24 T HN 0.300 nan 8.240 nan 0.000 0.444 25 C N 0.989 120.311 119.300 0.035 0.000 2.422 25 C HA 0.063 4.523 4.460 -0.000 0.000 0.279 25 C C 2.636 177.679 174.990 0.089 0.000 1.305 25 C CA 0.160 59.212 59.018 0.056 0.000 1.757 25 C CB -1.387 26.431 27.740 0.131 0.000 1.962 25 C HN 0.529 nan 8.230 nan 0.000 0.499 26 L N 0.181 121.461 121.223 0.094 0.000 2.017 26 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 26 L C 2.447 179.396 176.870 0.132 0.000 1.073 26 L CA 1.744 56.664 54.840 0.134 0.000 0.745 26 L CB -0.357 41.780 42.059 0.131 0.000 0.894 26 L HN 0.388 nan 8.230 nan 0.000 0.432 27 L N -0.653 120.608 121.223 0.064 0.000 2.056 27 L HA -0.263 4.076 4.340 -0.000 0.000 0.207 27 L C 2.472 179.205 176.870 -0.228 0.000 1.078 27 L CA 1.262 56.045 54.840 -0.095 0.000 0.749 27 L CB -0.425 41.545 42.059 -0.149 0.000 0.901 27 L HN 0.261 nan 8.230 nan 0.000 0.433 28 I N -0.734 119.729 120.570 -0.179 0.000 2.113 28 I HA -0.292 3.878 4.170 -0.000 0.000 0.238 28 I C 2.531 178.583 176.117 -0.107 0.000 1.070 28 I CA 1.298 62.495 61.300 -0.171 0.000 1.332 28 I CB -0.310 37.622 38.000 -0.112 0.000 1.044 28 I HN -0.020 nan 8.210 nan 0.000 0.402 29 V N 1.379 121.279 119.914 -0.025 0.000 2.324 29 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 29 V C 2.212 178.275 176.094 -0.051 0.000 1.060 29 V CA 2.531 64.837 62.300 0.011 0.000 1.042 29 V CB -0.984 30.893 31.823 0.089 0.000 0.650 29 V HN 0.537 nan 8.190 nan 0.000 0.450 30 N N 0.285 118.921 118.700 -0.106 0.000 2.028 30 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 30 N C 1.817 177.173 175.510 -0.258 0.000 1.050 30 N CA 2.140 55.057 53.050 -0.221 0.000 0.848 30 N CB -0.374 37.783 38.487 -0.549 0.000 1.038 30 N HN 0.327 nan 8.380 nan 0.000 0.423 31 S N -0.817 114.701 115.700 -0.303 0.000 2.500 31 S HA -0.018 4.452 4.470 -0.000 0.000 0.239 31 S C 1.262 175.771 174.600 -0.151 0.000 0.989 31 S CA 1.006 59.061 58.200 -0.242 0.000 0.951 31 S CB -0.048 62.996 63.200 -0.260 0.000 0.759 31 S HN 0.441 nan 8.310 nan 0.000 0.523 32 K N -2.170 118.157 120.400 -0.121 0.000 3.026 32 K HA 0.325 4.645 4.320 -0.000 0.000 0.287 32 K C 0.177 176.746 176.600 -0.052 0.000 2.775 32 K CA 0.622 56.863 56.287 -0.077 0.000 1.542 32 K CB 0.141 32.599 32.500 -0.069 0.000 3.003 32 K HN 0.264 nan 8.250 nan 0.000 0.353 33 G N 0.359 109.134 108.800 -0.041 0.000 2.335 33 G HA2 0.334 4.294 3.960 -0.000 0.000 0.291 33 G HA3 0.334 4.294 3.960 -0.000 0.000 0.291 33 G C -1.680 173.225 174.900 0.009 0.000 1.261 33 G CA 0.190 45.286 45.100 -0.007 0.000 0.871 33 G HN 0.285 nan 8.290 nan 0.000 0.491 34 Q N -1.736 118.088 119.800 0.040 0.000 2.389 34 Q HA -0.141 4.199 4.340 -0.000 0.000 0.320 34 Q C -1.041 175.004 176.000 0.076 0.000 1.284 34 Q CA 0.431 56.264 55.803 0.050 0.000 0.829 34 Q CB -1.374 27.368 28.738 0.008 0.000 0.948 34 Q HN 1.561 nan 8.270 nan 0.000 0.310 35 F N 6.755 126.697 119.950 -0.013 0.000 2.466 35 F HA 0.537 5.064 4.527 -0.000 0.000 0.363 35 F C -1.860 173.940 175.800 -0.001 0.000 1.109 35 F CA -2.130 55.865 58.000 -0.008 0.000 1.161 35 F CB 0.723 39.721 39.000 -0.004 0.000 1.117 35 F HN 0.356 nan 8.300 nan 0.000 0.539 36 P HA 0.121 nan 4.420 nan 0.000 0.282 36 P C -0.093 176.727 177.300 -0.800 0.000 1.262 36 P CA -0.167 62.611 63.100 -0.537 0.000 0.773 36 P CB 0.866 32.370 31.700 -0.327 0.000 0.879 37 E N 2.920 122.882 120.200 -0.398 0.000 2.102 37 E HA -0.029 4.320 4.350 -0.000 0.000 0.190 37 E C 0.723 177.263 176.600 -0.099 0.000 0.971 37 E CA 0.607 56.878 56.400 -0.216 0.000 0.821 37 E CB -0.937 28.739 29.700 -0.040 0.000 0.777 37 E HN 0.294 nan 8.360 nan 0.000 0.460 38 V N 1.701 121.575 119.914 -0.066 0.000 2.530 38 V HA 0.228 4.348 4.120 -0.000 0.000 0.282 38 V C -0.567 175.561 176.094 0.056 0.000 1.048 38 V CA -0.940 61.363 62.300 0.006 0.000 0.997 38 V CB 0.254 32.075 31.823 -0.004 0.000 0.987 38 V HN 0.203 nan 8.190 nan 0.000 0.477 39 Y N 5.963 126.236 120.300 -0.046 0.000 2.402 39 Y HA 0.559 5.109 4.550 -0.000 0.000 0.333 39 Y C -0.244 175.647 175.900 -0.015 0.000 1.076 39 Y CA -0.726 57.356 58.100 -0.030 0.000 1.299 39 Y CB 0.977 39.433 38.460 -0.007 0.000 1.197 39 Y HN 0.551 nan 8.280 nan 0.000 0.517 40 V N 9.561 129.399 119.914 -0.127 0.000 2.398 40 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 40 V C -2.198 173.743 176.094 -0.255 0.000 1.014 40 V CA -1.855 60.284 62.300 -0.269 0.000 0.838 40 V CB 1.197 32.965 31.823 -0.093 0.000 1.018 40 V HN 0.743 nan 8.190 nan 0.000 0.432 41 P HA 0.145 nan 4.420 nan 0.000 0.264 41 P C 0.027 177.387 177.300 0.100 0.000 1.183 41 P CA 0.385 63.426 63.100 -0.098 0.000 0.763 41 P CB 0.331 31.971 31.700 -0.099 0.000 0.807 42 T N 1.868 116.541 114.554 0.198 0.000 2.845 42 T HA 0.201 4.551 4.350 -0.000 0.000 0.288 42 T C 1.356 176.184 174.700 0.213 0.000 0.980 42 T CA -0.516 61.676 62.100 0.153 0.000 1.071 42 T CB 1.148 70.115 68.868 0.166 0.000 0.941 42 T HN -0.004 nan 8.240 nan 0.000 0.487 43 V N 1.964 121.900 119.914 0.036 0.000 2.490 43 V HA 0.380 4.500 4.120 -0.000 0.000 0.238 43 V C -0.117 176.105 176.094 0.212 0.000 1.056 43 V CA 0.746 63.042 62.300 -0.006 0.000 1.075 43 V CB -0.291 31.372 31.823 -0.265 0.000 0.746 43 V HN 0.957 nan 8.190 nan 0.000 0.479 44 F N -1.011 118.914 119.950 -0.043 0.000 2.686 44 F HA 0.771 5.298 4.527 -0.000 0.000 0.315 44 F C -1.261 174.469 175.800 -0.117 0.000 1.088 44 F CA -1.025 56.947 58.000 -0.048 0.000 1.034 44 F CB 0.886 39.853 39.000 -0.054 0.000 1.280 44 F HN 0.018 nan 8.300 nan 0.000 0.463 45 E N 2.216 122.379 120.200 -0.061 0.000 2.354 45 E HA 0.458 4.808 4.350 -0.000 0.000 0.283 45 E C -1.877 174.467 176.600 -0.428 0.000 0.938 45 E CA -0.892 55.315 56.400 -0.320 0.000 0.777 45 E CB 1.657 31.128 29.700 -0.383 0.000 1.222 45 E HN 0.695 nan 8.360 nan 0.000 0.423 46 N N 1.633 119.950 118.700 -0.638 0.000 2.417 46 N HA 0.523 5.263 4.740 -0.000 0.000 0.300 46 N C -1.523 173.543 175.510 -0.739 0.000 1.102 46 N CA -0.180 52.484 53.050 -0.643 0.000 0.886 46 N CB 0.859 38.878 38.487 -0.780 0.000 1.203 46 N HN 0.314 nan 8.380 nan 0.000 0.496 47 Y N -1.418 118.803 120.300 -0.131 0.000 2.644 47 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 47 Y C -0.439 175.437 175.900 -0.040 0.000 1.119 47 Y CA -1.217 56.836 58.100 -0.077 0.000 1.060 47 Y CB 1.553 39.980 38.460 -0.055 0.000 1.294 47 Y HN 0.206 nan 8.280 nan 0.000 0.472 48 V N -0.859 119.140 119.914 0.143 0.000 2.612 48 V HA 0.996 5.116 4.120 -0.000 0.000 0.301 48 V C -1.007 175.116 176.094 0.047 0.000 1.059 48 V CA -0.861 61.490 62.300 0.086 0.000 0.886 48 V CB 0.955 32.812 31.823 0.056 0.000 1.007 48 V HN 1.024 nan 8.190 nan 0.000 0.426 49 A N 2.903 125.737 122.820 0.024 0.000 2.365 49 A HA 0.866 5.186 4.320 -0.000 0.000 0.318 49 A C -0.863 176.715 177.584 -0.011 0.000 1.091 49 A CA -0.577 51.444 52.037 -0.027 0.000 0.763 49 A CB 1.407 20.344 19.000 -0.105 0.000 1.248 49 A HN 0.919 nan 8.150 nan 0.000 0.442 50 D N 1.327 121.716 120.400 -0.019 0.000 2.428 50 D HA 0.445 5.085 4.640 -0.000 0.000 0.221 50 D C -0.192 176.097 176.300 -0.017 0.000 1.123 50 D CA 0.188 54.184 54.000 -0.007 0.000 0.869 50 D CB 1.265 42.062 40.800 -0.005 0.000 1.032 50 D HN 0.235 nan 8.370 nan 0.000 0.506 51 V N 1.896 121.807 119.914 -0.006 0.000 2.743 51 V HA 0.445 4.564 4.120 -0.000 0.000 0.301 51 V C 0.216 176.312 176.094 0.003 0.000 1.057 51 V CA -0.647 61.650 62.300 -0.005 0.000 1.006 51 V CB 1.787 33.622 31.823 0.019 0.000 1.024 51 V HN 0.402 nan 8.190 nan 0.000 0.473 52 E N 2.636 122.836 120.200 0.000 0.000 2.185 52 E HA 0.589 4.939 4.350 -0.000 0.000 0.261 52 E C -1.221 175.381 176.600 0.003 0.000 0.879 52 E CA -0.525 55.876 56.400 0.002 0.000 0.756 52 E CB 1.614 31.311 29.700 -0.004 0.000 1.152 52 E HN 0.607 nan 8.360 nan 0.000 0.416 53 V N 1.029 120.947 119.914 0.006 0.000 2.623 53 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 53 V C -0.722 175.375 176.094 0.005 0.000 1.054 53 V CA -0.974 61.329 62.300 0.005 0.000 0.882 53 V CB 1.860 33.687 31.823 0.007 0.000 1.002 53 V HN 0.662 nan 8.190 nan 0.000 0.424 54 D N 3.395 123.797 120.400 0.003 0.000 2.708 54 D HA -0.185 4.454 4.640 -0.000 0.000 0.236 54 D C 1.431 177.734 176.300 0.005 0.000 1.146 54 D CA 2.114 56.116 54.000 0.005 0.000 0.662 54 D CB -1.312 39.492 40.800 0.006 0.000 1.059 54 D HN 2.025 nan 8.370 nan 0.000 0.428 55 G N -0.562 108.240 108.800 0.004 0.000 2.284 55 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.261 55 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.261 55 G C 0.415 175.319 174.900 0.006 0.000 0.997 55 G CA 0.591 45.693 45.100 0.004 0.000 0.621 55 G HN 0.552 nan 8.290 nan 0.000 0.534 56 R N 0.840 121.344 120.500 0.007 0.000 2.265 56 R HA 0.502 4.842 4.340 -0.000 0.000 0.314 56 R C 0.240 176.546 176.300 0.010 0.000 1.053 56 R CA -0.644 55.462 56.100 0.010 0.000 0.931 56 R CB 0.660 30.967 30.300 0.012 0.000 1.024 56 R HN 0.071 nan 8.270 nan 0.000 0.457 57 R N 2.516 123.022 120.500 0.010 0.000 2.234 57 R HA 0.297 4.637 4.340 -0.000 0.000 0.324 57 R C -0.630 175.680 176.300 0.016 0.000 1.054 57 R CA -0.408 55.699 56.100 0.011 0.000 0.912 57 R CB 1.254 31.559 30.300 0.008 0.000 1.030 57 R HN 0.296 nan 8.270 nan 0.000 0.455 58 V N 2.170 122.096 119.914 0.019 0.000 2.735 58 V HA 0.207 4.327 4.120 -0.000 0.000 0.310 58 V C 0.142 176.255 176.094 0.030 0.000 1.061 58 V CA -0.874 61.443 62.300 0.027 0.000 0.913 58 V CB 2.324 34.167 31.823 0.034 0.000 1.005 58 V HN 0.665 nan 8.190 nan 0.000 0.428 59 E N 3.463 123.685 120.200 0.037 0.000 1.986 59 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 59 E C -1.099 175.540 176.600 0.064 0.000 1.023 59 E CA -0.686 55.740 56.400 0.043 0.000 0.834 59 E CB 0.854 30.579 29.700 0.042 0.000 1.111 59 E HN 0.520 nan 8.360 nan 0.000 0.417 60 L N 4.293 125.556 121.223 0.067 0.000 2.295 60 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 60 L C -0.362 176.589 176.870 0.133 0.000 1.079 60 L CA 0.011 54.911 54.840 0.099 0.000 0.830 60 L CB 0.600 42.717 42.059 0.096 0.000 1.200 60 L HN 0.509 nan 8.230 nan 0.000 0.438 61 A N 6.679 129.609 122.820 0.184 0.000 2.409 61 A HA 0.536 4.856 4.320 -0.000 0.000 0.267 61 A C -0.523 177.278 177.584 0.361 0.000 1.127 61 A CA -0.349 51.848 52.037 0.266 0.000 0.795 61 A CB -0.142 19.086 19.000 0.380 0.000 1.061 61 A HN 0.721 nan 8.150 nan 0.000 0.502 62 L N 2.701 124.123 121.223 0.332 0.000 2.277 62 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 62 L C -1.222 175.895 176.870 0.411 0.000 1.028 62 L CA -0.306 54.757 54.840 0.373 0.000 0.835 62 L CB 0.866 43.097 42.059 0.287 0.000 1.215 62 L HN 0.751 nan 8.230 nan 0.000 0.425 63 W N 2.599 123.981 121.300 0.136 0.000 2.316 63 W HA 0.253 4.913 4.660 -0.000 0.000 0.339 63 W C 0.404 176.994 176.519 0.118 0.000 1.002 63 W CA -0.543 56.864 57.345 0.104 0.000 1.465 63 W CB 0.384 29.879 29.460 0.059 0.000 1.300 63 W HN 0.336 nan 8.180 nan 0.000 0.378 64 D N 1.892 122.468 120.400 0.293 0.000 2.345 64 D HA 0.296 4.935 4.640 -0.000 0.000 0.247 64 D C 0.444 176.871 176.300 0.210 0.000 1.108 64 D CA 0.379 54.531 54.000 0.253 0.000 0.894 64 D CB 1.168 42.158 40.800 0.316 0.000 1.203 64 D HN 0.305 nan 8.370 nan 0.000 0.430 65 T N -0.526 114.131 114.554 0.172 0.000 2.858 65 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 65 T C -0.475 174.336 174.700 0.185 0.000 1.052 65 T CA -0.990 61.207 62.100 0.161 0.000 1.009 65 T CB 1.162 70.076 68.868 0.076 0.000 1.241 65 T HN 0.338 nan 8.240 nan 0.000 0.542 66 A N -0.333 122.624 122.820 0.228 0.000 2.301 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 66 A C 1.191 178.946 177.584 0.285 0.000 1.185 66 A CA -0.255 51.960 52.037 0.297 0.000 0.830 66 A CB 0.280 19.538 19.000 0.430 0.000 1.112 66 A HN 1.226 nan 8.150 nan 0.000 0.508 67 G N 0.602 109.556 108.800 0.256 0.000 2.833 67 G HA2 0.189 4.149 3.960 -0.000 0.000 0.210 67 G HA3 0.189 4.149 3.960 -0.000 0.000 0.210 67 G C 0.659 175.713 174.900 0.258 0.000 1.139 67 G CA 0.074 45.350 45.100 0.293 0.000 0.771 67 G HN 0.629 nan 8.290 nan 0.000 0.535 68 Q N 0.780 120.657 119.800 0.128 0.000 2.313 68 Q HA 0.245 4.584 4.340 -0.000 0.000 0.266 68 Q C 1.251 177.223 176.000 -0.046 0.000 0.989 68 Q CA 0.067 55.842 55.803 -0.047 0.000 0.890 68 Q CB 1.168 29.690 28.738 -0.361 0.000 1.200 68 Q HN 0.396 nan 8.270 nan 0.000 0.396 69 E N 2.038 122.225 120.200 -0.021 0.000 2.160 69 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 69 E C 0.180 176.783 176.600 0.005 0.000 0.991 69 E CA 1.121 57.525 56.400 0.007 0.000 0.810 69 E CB 0.364 30.066 29.700 0.003 0.000 0.742 69 E HN 0.674 nan 8.360 nan 0.000 0.466 70 D N -0.710 119.641 120.400 -0.082 0.000 2.392 70 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 70 D C 0.431 176.912 176.300 0.302 0.000 1.003 70 D CA 0.786 54.800 54.000 0.025 0.000 0.917 70 D CB 0.069 40.851 40.800 -0.030 0.000 0.890 70 D HN 0.341 nan 8.370 nan 0.000 0.532 71 Y N 0.115 120.465 120.300 0.084 0.000 2.500 71 Y HA 0.145 4.695 4.550 -0.000 0.000 0.246 71 Y C 1.500 177.453 175.900 0.088 0.000 1.146 71 Y CA -1.194 56.960 58.100 0.090 0.000 1.230 71 Y CB -0.047 38.479 38.460 0.109 0.000 1.214 71 Y HN -0.155 nan 8.280 nan 0.000 0.526 72 D N 1.049 121.583 120.400 0.223 0.000 2.248 72 D HA -0.305 4.335 4.640 -0.000 0.000 0.189 72 D C 2.216 178.585 176.300 0.116 0.000 1.011 72 D CA 1.830 55.924 54.000 0.156 0.000 0.868 72 D CB -0.145 40.719 40.800 0.107 0.000 0.931 72 D HN 0.309 nan 8.370 nan 0.000 0.449 73 R N 0.223 120.785 120.500 0.103 0.000 2.190 73 R HA -0.233 4.107 4.340 -0.000 0.000 0.255 73 R C 2.038 178.344 176.300 0.010 0.000 1.143 73 R CA 1.707 57.843 56.100 0.059 0.000 0.965 73 R CB -0.195 30.142 30.300 0.061 0.000 0.889 73 R HN 0.188 nan 8.270 nan 0.000 0.448 74 L N 0.345 121.570 121.223 0.003 0.000 2.313 74 L HA 0.026 4.365 4.340 -0.000 0.000 0.214 74 L C 2.382 179.170 176.870 -0.136 0.000 1.119 74 L CA 1.178 55.962 54.840 -0.094 0.000 0.809 74 L CB -1.408 40.574 42.059 -0.128 0.000 0.933 74 L HN 0.241 nan 8.230 nan 0.000 0.449 75 R N 0.603 121.052 120.500 -0.085 0.000 2.133 75 R HA -0.210 4.130 4.340 -0.000 0.000 0.245 75 R C -0.103 175.948 176.300 -0.415 0.000 1.137 75 R CA 2.044 58.017 56.100 -0.210 0.000 0.947 75 R CB -1.582 28.649 30.300 -0.114 0.000 0.865 75 R HN 0.303 nan 8.270 nan 0.000 0.437 76 P HA -0.173 nan 4.420 nan 0.000 0.218 76 P C 0.986 178.101 177.300 -0.308 0.000 1.146 76 P CA 1.283 64.048 63.100 -0.558 0.000 0.820 76 P CB -0.077 31.337 31.700 -0.478 0.000 0.778 77 L N -1.938 119.152 121.223 -0.223 0.000 2.291 77 L HA -0.075 4.264 4.340 -0.000 0.000 0.214 77 L C 2.044 178.891 176.870 -0.039 0.000 1.120 77 L CA 1.172 55.936 54.840 -0.126 0.000 0.799 77 L CB -0.527 41.429 42.059 -0.172 0.000 0.925 77 L HN -0.014 nan 8.230 nan 0.000 0.446 78 S N -1.724 113.915 115.700 -0.102 0.000 2.458 78 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 78 S C 1.716 176.166 174.600 -0.250 0.000 1.019 78 S CA 0.115 58.331 58.200 0.027 0.000 0.937 78 S CB -0.057 63.212 63.200 0.115 0.000 0.788 78 S HN 0.295 nan 8.310 nan 0.000 0.511 79 Y N 1.858 122.059 120.300 -0.164 0.000 2.224 79 Y HA 0.002 4.552 4.550 -0.000 0.000 0.289 79 Y C -0.710 175.082 175.900 -0.179 0.000 1.146 79 Y CA -0.265 57.747 58.100 -0.147 0.000 1.182 79 Y CB -2.280 36.141 38.460 -0.065 0.000 0.983 79 Y HN 0.206 nan 8.280 nan 0.000 0.524 80 P HA -0.255 nan 4.420 nan 0.000 0.238 80 P C 0.019 177.259 177.300 -0.101 0.000 0.911 80 P CA 1.981 65.040 63.100 -0.070 0.000 1.085 80 P CB 0.060 31.690 31.700 -0.117 0.000 0.698 81 D N -0.054 120.251 120.400 -0.159 0.000 2.767 81 D HA 0.080 4.720 4.640 -0.000 0.000 0.231 81 D C -0.233 175.979 176.300 -0.146 0.000 1.105 81 D CA 0.537 54.468 54.000 -0.114 0.000 1.024 81 D CB -0.652 40.102 40.800 -0.078 0.000 1.123 81 D HN 0.085 nan 8.370 nan 0.000 0.470 82 S N 0.954 116.581 115.700 -0.122 0.000 2.562 82 S HA 0.174 4.644 4.470 -0.000 0.000 0.275 82 S C 1.325 175.903 174.600 -0.037 0.000 1.281 82 S CA -0.720 57.419 58.200 -0.101 0.000 1.045 82 S CB 1.490 64.658 63.200 -0.053 0.000 0.962 82 S HN 0.301 nan 8.310 nan 0.000 0.503 83 N N 0.486 119.175 118.700 -0.019 0.000 2.322 83 N HA 0.161 4.901 4.740 -0.000 0.000 0.181 83 N C -0.320 175.199 175.510 0.016 0.000 1.088 83 N CA 0.353 53.405 53.050 0.004 0.000 0.885 83 N CB 0.864 39.360 38.487 0.015 0.000 1.013 83 N HN 0.388 nan 8.380 nan 0.000 0.472 84 V N 0.407 120.334 119.914 0.022 0.000 3.023 84 V HA 0.371 4.491 4.120 -0.000 0.000 0.294 84 V C -1.779 174.343 176.094 0.046 0.000 1.324 84 V CA -0.644 61.674 62.300 0.031 0.000 0.979 84 V CB 2.228 34.068 31.823 0.028 0.000 1.093 84 V HN -0.285 nan 8.190 nan 0.000 0.434 85 V N 6.673 126.619 119.914 0.052 0.000 2.604 85 V HA 0.596 4.716 4.120 -0.000 0.000 0.305 85 V C -0.471 175.657 176.094 0.056 0.000 1.043 85 V CA -0.622 61.725 62.300 0.078 0.000 0.888 85 V CB 1.832 33.713 31.823 0.097 0.000 0.995 85 V HN 0.733 nan 8.190 nan 0.000 0.429 86 L N 5.705 126.957 121.223 0.048 0.000 2.305 86 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 86 L C -0.728 176.147 176.870 0.008 0.000 1.013 86 L CA -0.415 54.431 54.840 0.010 0.000 0.819 86 L CB 1.797 43.829 42.059 -0.046 0.000 1.227 86 L HN 0.474 nan 8.230 nan 0.000 0.417 87 I N 2.447 123.031 120.570 0.022 0.000 2.354 87 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 87 I C -0.242 175.876 176.117 0.001 0.000 0.989 87 I CA -0.319 60.965 61.300 -0.025 0.000 1.188 87 I CB 1.765 39.794 38.000 0.048 0.000 1.342 87 I HN 0.609 nan 8.210 nan 0.000 0.457 88 C N 5.660 124.898 119.300 -0.103 0.000 2.486 88 C HA 0.822 5.282 4.460 -0.000 0.000 0.348 88 C C -0.334 174.691 174.990 0.058 0.000 1.203 88 C CA -0.671 58.322 59.018 -0.042 0.000 1.911 88 C CB 1.215 28.884 27.740 -0.120 0.000 2.340 88 C HN 0.712 nan 8.230 nan 0.000 0.511 89 F N -0.891 119.044 119.950 -0.025 0.000 2.662 89 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 89 F C -0.591 175.227 175.800 0.028 0.000 1.113 89 F CA -0.809 57.199 58.000 0.013 0.000 0.951 89 F CB 1.104 40.138 39.000 0.058 0.000 1.344 89 F HN 0.427 nan 8.300 nan 0.000 0.462 90 S N 1.515 117.275 115.700 0.101 0.000 2.437 90 S HA 0.489 4.959 4.470 -0.000 0.000 0.305 90 S C 0.853 175.521 174.600 0.113 0.000 1.109 90 S CA -0.741 57.446 58.200 -0.021 0.000 1.099 90 S CB 0.511 63.724 63.200 0.023 0.000 1.004 90 S HN 0.730 nan 8.310 nan 0.000 0.475 91 I N 3.012 123.581 120.570 -0.002 0.000 2.423 91 I HA -0.150 4.019 4.170 -0.000 0.000 0.254 91 I C 1.942 178.131 176.117 0.120 0.000 1.151 91 I CA 1.247 62.629 61.300 0.137 0.000 1.421 91 I CB -0.121 37.914 38.000 0.059 0.000 1.079 91 I HN 0.732 nan 8.210 nan 0.000 0.431 92 D N 0.250 120.693 120.400 0.071 0.000 2.340 92 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 92 D C 0.531 176.873 176.300 0.069 0.000 1.039 92 D CA 0.315 54.349 54.000 0.057 0.000 0.866 92 D CB 0.304 41.122 40.800 0.030 0.000 0.913 92 D HN 0.162 nan 8.370 nan 0.000 0.523 93 L N 1.114 122.398 121.223 0.102 0.000 2.457 93 L HA 0.345 4.685 4.340 -0.000 0.000 0.252 93 L C -1.890 175.057 176.870 0.128 0.000 1.132 93 L CA -2.148 52.753 54.840 0.101 0.000 0.938 93 L CB 1.931 44.047 42.059 0.094 0.000 1.246 93 L HN -0.314 nan 8.230 nan 0.000 0.476 94 P HA -0.190 nan 4.420 nan 0.000 0.217 94 P C 0.847 178.179 177.300 0.054 0.000 1.151 94 P CA 1.321 64.461 63.100 0.067 0.000 0.849 94 P CB 0.393 32.117 31.700 0.040 0.000 0.787 95 D N -0.911 119.526 120.400 0.061 0.000 2.149 95 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 95 D C 2.072 178.429 176.300 0.093 0.000 0.990 95 D CA 1.894 55.930 54.000 0.060 0.000 0.839 95 D CB -0.785 40.050 40.800 0.059 0.000 0.948 95 D HN 0.267 nan 8.370 nan 0.000 0.460 96 S N 0.169 115.953 115.700 0.140 0.000 2.419 96 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 96 S C 2.065 176.783 174.600 0.197 0.000 1.016 96 S CA 0.398 58.727 58.200 0.215 0.000 0.974 96 S CB -0.450 62.901 63.200 0.253 0.000 0.786 96 S HN 0.267 nan 8.310 nan 0.000 0.492 97 L N 1.101 122.359 121.223 0.058 0.000 2.109 97 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 97 L C 2.674 179.484 176.870 -0.099 0.000 1.086 97 L CA 1.573 56.282 54.840 -0.217 0.000 0.760 97 L CB -0.500 41.310 42.059 -0.416 0.000 0.910 97 L HN 0.466 nan 8.230 nan 0.000 0.437 98 E N -0.045 120.138 120.200 -0.028 0.000 2.058 98 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 98 E C 1.690 178.307 176.600 0.029 0.000 0.997 98 E CA 1.232 57.624 56.400 -0.013 0.000 0.801 98 E CB -0.203 29.496 29.700 -0.002 0.000 0.746 98 E HN 0.534 nan 8.360 nan 0.000 0.450 99 N N 0.857 119.611 118.700 0.090 0.000 2.272 99 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 99 N C 1.944 177.600 175.510 0.243 0.000 1.014 99 N CA 0.658 53.778 53.050 0.118 0.000 0.870 99 N CB -0.235 38.367 38.487 0.191 0.000 0.975 99 N HN 0.026 nan 8.380 nan 0.000 0.433 100 V N 1.969 122.067 119.914 0.308 0.000 2.332 100 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 100 V C 2.359 178.562 176.094 0.182 0.000 1.055 100 V CA 1.983 64.485 62.300 0.336 0.000 1.038 100 V CB -0.481 31.417 31.823 0.125 0.000 0.651 100 V HN 0.534 nan 8.190 nan 0.000 0.450 101 Q N -0.364 119.475 119.800 0.065 0.000 2.396 101 Q HA 0.021 4.361 4.340 -0.000 0.000 0.209 101 Q C 1.755 177.753 176.000 -0.003 0.000 0.906 101 Q CA 0.689 56.502 55.803 0.018 0.000 0.927 101 Q CB -0.030 28.695 28.738 -0.022 0.000 1.069 101 Q HN 0.668 nan 8.270 nan 0.000 0.523 102 E N 0.401 120.597 120.200 -0.007 0.000 2.463 102 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 102 E C 0.914 177.466 176.600 -0.080 0.000 1.041 102 E CA 0.058 56.435 56.400 -0.037 0.000 0.879 102 E CB 0.502 30.184 29.700 -0.031 0.000 0.997 102 E HN 0.172 nan 8.360 nan 0.000 0.478 103 K N -1.344 118.997 120.400 -0.100 0.000 3.148 103 K HA -0.016 4.304 4.320 -0.000 0.000 0.219 103 K C 0.741 177.224 176.600 -0.195 0.000 2.206 103 K CA 0.160 56.311 56.287 -0.227 0.000 1.506 103 K CB -0.906 31.328 32.500 -0.444 0.000 2.496 103 K HN 0.090 nan 8.250 nan 0.000 0.570 104 W N 2.021 123.352 121.300 0.052 0.000 2.355 104 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 104 W C 2.094 178.630 176.519 0.028 0.000 1.206 104 W CA 0.938 58.328 57.345 0.075 0.000 1.284 104 W CB -0.243 29.276 29.460 0.098 0.000 1.145 104 W HN 0.222 nan 8.180 nan 0.000 0.502 105 I N 1.237 121.931 120.570 0.208 0.000 2.179 105 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 105 I C 2.352 178.442 176.117 -0.046 0.000 1.088 105 I CA 2.048 63.394 61.300 0.077 0.000 1.357 105 I CB -1.106 36.914 38.000 0.035 0.000 1.051 105 I HN -0.048 nan 8.210 nan 0.000 0.409 106 A N -0.217 122.541 122.820 -0.103 0.000 1.908 106 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 106 A C 2.406 179.728 177.584 -0.436 0.000 1.181 106 A CA 2.036 53.893 52.037 -0.300 0.000 0.627 106 A CB -0.931 17.937 19.000 -0.220 0.000 0.818 106 A HN 0.632 nan 8.150 nan 0.000 0.445 107 E N -0.309 119.815 120.200 -0.127 0.000 2.051 107 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 107 E C 1.880 178.467 176.600 -0.022 0.000 0.991 107 E CA 1.502 57.931 56.400 0.048 0.000 0.799 107 E CB -0.141 29.731 29.700 0.286 0.000 0.748 107 E HN 0.304 nan 8.360 nan 0.000 0.449 108 V N 1.495 121.392 119.914 -0.028 0.000 2.407 108 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 108 V C 2.448 178.432 176.094 -0.184 0.000 1.055 108 V CA 1.419 63.619 62.300 -0.166 0.000 1.049 108 V CB -0.451 31.369 31.823 -0.004 0.000 0.662 108 V HN 0.376 nan 8.190 nan 0.000 0.455 109 L N -0.876 120.231 121.223 -0.192 0.000 2.083 109 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 109 L C 2.671 179.439 176.870 -0.171 0.000 1.083 109 L CA 1.391 56.118 54.840 -0.189 0.000 0.752 109 L CB -0.780 41.145 42.059 -0.223 0.000 0.899 109 L HN 0.443 nan 8.230 nan 0.000 0.433 110 H N -1.115 117.797 119.070 -0.263 0.000 2.363 110 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 110 H C 1.893 176.917 175.328 -0.506 0.000 1.074 110 H CA 1.179 56.962 56.048 -0.441 0.000 1.354 110 H CB -0.177 29.168 29.762 -0.694 0.000 1.397 110 H HN 0.252 nan 8.280 nan 0.000 0.516 111 F N -1.078 118.817 119.950 -0.092 0.000 2.746 111 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 111 F C 1.083 176.780 175.800 -0.171 0.000 1.113 111 F CA 0.081 57.990 58.000 -0.152 0.000 1.367 111 F CB 0.412 39.241 39.000 -0.284 0.000 1.111 111 F HN -0.011 nan 8.300 nan 0.000 0.590 112 C N 0.655 119.925 119.300 -0.051 0.000 2.887 112 C HA 0.215 4.674 4.460 -0.000 0.000 0.240 112 C C 0.492 175.465 174.990 -0.028 0.000 1.872 112 C CA -1.004 57.994 59.018 -0.034 0.000 1.626 112 C CB -1.641 26.063 27.740 -0.059 0.000 3.115 112 C HN 0.286 nan 8.230 nan 0.000 0.488 113 Q N 1.341 121.128 119.800 -0.022 0.000 2.339 113 Q HA 0.295 4.634 4.340 -0.000 0.000 0.308 113 Q C 1.255 177.249 176.000 -0.010 0.000 1.097 113 Q CA 1.801 57.593 55.803 -0.019 0.000 1.007 113 Q CB 0.081 28.811 28.738 -0.014 0.000 1.051 113 Q HN 0.925 nan 8.270 nan 0.000 0.381 114 G N 2.569 111.363 108.800 -0.010 0.000 2.160 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 114 G C -0.373 174.527 174.900 0.001 0.000 1.022 114 G CA 0.020 45.118 45.100 -0.004 0.000 0.741 114 G HN 0.559 nan 8.290 nan 0.000 0.508 115 V N 1.906 121.820 119.914 0.001 0.000 2.495 115 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 115 V C -1.440 174.663 176.094 0.014 0.000 1.031 115 V CA -1.704 60.601 62.300 0.007 0.000 0.871 115 V CB 1.972 33.800 31.823 0.008 0.000 0.988 115 V HN 0.233 nan 8.190 nan 0.000 0.432 116 P HA 0.229 nan 4.420 nan 0.000 0.265 116 P C -0.780 176.542 177.300 0.035 0.000 1.193 116 P CA 0.287 63.404 63.100 0.027 0.000 0.765 116 P CB 0.857 32.574 31.700 0.029 0.000 0.823 117 I N 3.370 123.966 120.570 0.044 0.000 2.493 117 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 117 I C 0.127 176.290 176.117 0.077 0.000 0.998 117 I CA -0.994 60.340 61.300 0.057 0.000 1.137 117 I CB 1.777 39.811 38.000 0.057 0.000 1.310 117 I HN 0.092 nan 8.210 nan 0.000 0.445 118 I N 6.317 126.937 120.570 0.083 0.000 2.439 118 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 118 I C -0.502 175.701 176.117 0.143 0.000 1.021 118 I CA -0.651 60.723 61.300 0.123 0.000 1.091 118 I CB 1.584 39.626 38.000 0.070 0.000 1.242 118 I HN 0.335 nan 8.210 nan 0.000 0.439 119 L N 8.515 129.871 121.223 0.221 0.000 2.331 119 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 119 L C -0.534 176.536 176.870 0.332 0.000 1.106 119 L CA 0.123 55.142 54.840 0.299 0.000 0.824 119 L CB 1.184 43.461 42.059 0.362 0.000 1.142 119 L HN 0.315 nan 8.230 nan 0.000 0.443 120 V N 4.868 124.915 119.914 0.223 0.000 2.444 120 V HA 0.589 4.709 4.120 -0.000 0.000 0.294 120 V C 0.556 176.511 176.094 -0.231 0.000 1.022 120 V CA -0.501 61.809 62.300 0.016 0.000 0.850 120 V CB 1.280 33.051 31.823 -0.087 0.000 0.992 120 V HN 0.920 nan 8.190 nan 0.000 0.426 121 G N 3.006 111.584 108.800 -0.370 0.000 2.333 121 G HA2 0.460 4.420 3.960 -0.000 0.000 0.290 121 G HA3 0.460 4.420 3.960 -0.000 0.000 0.290 121 G C -0.202 174.395 174.900 -0.505 0.000 1.150 121 G CA -0.127 44.410 45.100 -0.938 0.000 0.895 121 G HN 0.767 nan 8.290 nan 0.000 0.444 122 C N 1.389 120.386 119.300 -0.505 0.000 2.349 122 C HA 0.612 5.072 4.460 -0.000 0.000 0.361 122 C C 0.866 175.758 174.990 -0.164 0.000 1.189 122 C CA -0.672 58.202 59.018 -0.240 0.000 2.155 122 C CB 1.258 28.893 27.740 -0.174 0.000 2.336 122 C HN 0.950 nan 8.230 nan 0.000 0.540 123 K N -0.225 120.122 120.400 -0.088 0.000 3.117 123 K HA -0.152 4.168 4.320 -0.000 0.000 0.269 123 K C 0.487 177.052 176.600 -0.059 0.000 1.098 123 K CA 0.397 56.648 56.287 -0.061 0.000 0.785 123 K CB -1.610 30.865 32.500 -0.042 0.000 1.242 123 K HN 0.608 nan 8.250 nan 0.000 0.491 124 V N 1.863 121.742 119.914 -0.057 0.000 2.688 124 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 124 V C 2.228 178.280 176.094 -0.071 0.000 1.084 124 V CA 2.505 64.778 62.300 -0.045 0.000 1.103 124 V CB -0.287 31.525 31.823 -0.018 0.000 0.688 124 V HN 0.526 nan 8.190 nan 0.000 0.480 125 D N -0.711 119.638 120.400 -0.085 0.000 2.350 125 D HA -0.177 4.463 4.640 -0.000 0.000 0.216 125 D C 1.679 177.935 176.300 -0.073 0.000 0.968 125 D CA 0.926 54.864 54.000 -0.103 0.000 0.894 125 D CB -0.118 40.608 40.800 -0.122 0.000 0.909 125 D HN 0.521 nan 8.370 nan 0.000 0.520 126 L N -0.254 120.939 121.223 -0.049 0.000 2.585 126 L HA 0.183 4.523 4.340 -0.000 0.000 0.226 126 L C 2.594 179.454 176.870 -0.017 0.000 1.113 126 L CA -0.285 54.538 54.840 -0.028 0.000 0.876 126 L CB -0.104 41.947 42.059 -0.014 0.000 1.072 126 L HN -0.085 nan 8.230 nan 0.000 0.468 127 R N 1.240 121.729 120.500 -0.019 0.000 2.103 127 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 127 R C 1.240 177.535 176.300 -0.009 0.000 1.142 127 R CA 1.785 57.883 56.100 -0.003 0.000 0.960 127 R CB -0.001 30.297 30.300 -0.004 0.000 0.858 127 R HN 0.308 nan 8.270 nan 0.000 0.439 128 N N 0.583 119.268 118.700 -0.025 0.000 2.238 128 N HA -0.019 4.721 4.740 -0.000 0.000 0.222 128 N C -0.962 174.535 175.510 -0.021 0.000 1.133 128 N CA -0.028 53.008 53.050 -0.023 0.000 0.854 128 N CB 0.407 38.874 38.487 -0.034 0.000 1.041 128 N HN 0.238 nan 8.380 nan 0.000 0.510 129 D N 2.490 122.878 120.400 -0.019 0.000 2.346 129 D HA 0.059 4.699 4.640 -0.000 0.000 0.260 129 D C -1.130 175.165 176.300 -0.008 0.000 1.252 129 D CA -1.810 52.181 54.000 -0.016 0.000 0.895 129 D CB 1.470 42.262 40.800 -0.014 0.000 1.097 129 D HN 0.066 nan 8.370 nan 0.000 0.489 130 P HA -0.217 nan 4.420 nan 0.000 0.216 130 P C 1.108 178.408 177.300 0.000 0.000 1.150 130 P CA 1.310 64.408 63.100 -0.003 0.000 0.837 130 P CB 0.364 32.061 31.700 -0.005 0.000 0.786 131 Q N -0.758 119.042 119.800 0.001 0.000 2.079 131 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 131 Q C 2.337 178.341 176.000 0.007 0.000 0.974 131 Q CA 1.874 57.679 55.803 0.004 0.000 0.840 131 Q CB -0.755 27.986 28.738 0.005 0.000 0.898 131 Q HN 0.257 nan 8.270 nan 0.000 0.430 132 T N 1.307 115.864 114.554 0.006 0.000 2.708 132 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 132 T C 1.867 176.574 174.700 0.011 0.000 1.037 132 T CA 1.053 63.159 62.100 0.010 0.000 1.146 132 T CB -0.224 68.649 68.868 0.009 0.000 0.865 132 T HN 0.191 nan 8.240 nan 0.000 0.435 133 I N 0.938 121.514 120.570 0.009 0.000 2.163 133 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 133 I C 2.809 178.932 176.117 0.009 0.000 1.085 133 I CA 1.259 62.564 61.300 0.009 0.000 1.347 133 I CB -0.323 37.680 38.000 0.006 0.000 1.044 133 I HN 0.165 nan 8.210 nan 0.000 0.408 134 E N 0.411 120.615 120.200 0.008 0.000 2.077 134 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 134 E C 2.032 178.638 176.600 0.010 0.000 0.989 134 E CA 1.301 57.705 56.400 0.008 0.000 0.800 134 E CB -0.390 29.314 29.700 0.006 0.000 0.746 134 E HN 0.595 nan 8.360 nan 0.000 0.452 135 Q N 0.318 120.125 119.800 0.011 0.000 2.084 135 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 135 Q C 2.030 178.039 176.000 0.015 0.000 0.978 135 Q CA 0.998 56.809 55.803 0.013 0.000 0.844 135 Q CB -0.036 28.710 28.738 0.015 0.000 0.898 135 Q HN 0.135 nan 8.270 nan 0.000 0.426 136 L N 1.158 122.390 121.223 0.016 0.000 2.275 136 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 136 L C 2.390 179.269 176.870 0.015 0.000 1.119 136 L CA 1.436 56.286 54.840 0.018 0.000 0.790 136 L CB -0.624 41.448 42.059 0.021 0.000 0.919 136 L HN 0.207 nan 8.230 nan 0.000 0.443 137 R N -1.050 119.457 120.500 0.012 0.000 2.096 137 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 137 R C 2.101 178.407 176.300 0.009 0.000 1.127 137 R CA 1.190 57.296 56.100 0.010 0.000 0.968 137 R CB -0.205 30.100 30.300 0.008 0.000 0.861 137 R HN 0.532 nan 8.270 nan 0.000 0.440 138 Q N 0.406 120.212 119.800 0.010 0.000 2.124 138 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 138 Q C 1.250 177.256 176.000 0.011 0.000 0.977 138 Q CA 1.370 57.179 55.803 0.010 0.000 0.850 138 Q CB 0.033 28.778 28.738 0.011 0.000 0.901 138 Q HN 0.453 nan 8.270 nan 0.000 0.429 139 E N -0.480 119.728 120.200 0.012 0.000 2.502 139 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 139 E C 0.466 177.073 176.600 0.011 0.000 1.062 139 E CA 0.194 56.602 56.400 0.013 0.000 0.867 139 E CB 0.269 29.979 29.700 0.017 0.000 0.888 139 E HN 0.464 nan 8.360 nan 0.000 0.510 140 G N 2.257 111.063 108.800 0.010 0.000 2.246 140 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 140 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 140 G C -0.027 174.878 174.900 0.009 0.000 1.055 140 G CA 0.964 46.069 45.100 0.008 0.000 0.851 140 G HN 0.409 nan 8.290 nan 0.000 0.500 141 Q N -1.920 117.887 119.800 0.012 0.000 2.831 141 Q HA 0.766 5.106 4.340 -0.000 0.000 0.322 141 Q C -0.541 175.468 176.000 0.016 0.000 0.923 141 Q CA -0.952 54.859 55.803 0.013 0.000 0.767 141 Q CB 0.989 29.736 28.738 0.016 0.000 1.469 141 Q HN 0.794 nan 8.270 nan 0.000 0.496 142 Q N -1.361 118.450 119.800 0.019 0.000 2.511 142 Q HA 0.644 4.984 4.340 -0.000 0.000 0.289 142 Q C -2.898 173.122 176.000 0.033 0.000 1.021 142 Q CA -2.231 53.585 55.803 0.022 0.000 0.785 142 Q CB 1.923 30.671 28.738 0.017 0.000 1.472 142 Q HN 0.335 nan 8.270 nan 0.000 0.411 143 P HA -0.041 nan 4.420 nan 0.000 0.265 143 P C -0.571 176.770 177.300 0.069 0.000 1.187 143 P CA -0.103 63.030 63.100 0.054 0.000 0.766 143 P CB 0.399 32.124 31.700 0.043 0.000 0.820 144 V N 3.005 122.985 119.914 0.110 0.000 2.694 144 V HA 0.060 4.180 4.120 -0.000 0.000 0.306 144 V C 1.138 177.308 176.094 0.127 0.000 1.054 144 V CA 0.487 62.865 62.300 0.130 0.000 1.161 144 V CB 0.044 32.021 31.823 0.257 0.000 0.916 144 V HN 0.736 nan 8.190 nan 0.000 0.490 145 T N 1.411 116.016 114.554 0.085 0.000 2.934 145 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 145 T C 1.209 175.974 174.700 0.108 0.000 1.005 145 T CA -0.095 62.052 62.100 0.080 0.000 1.041 145 T CB 1.520 70.411 68.868 0.038 0.000 1.042 145 T HN 0.535 nan 8.240 nan 0.000 0.505 146 S N 1.516 117.295 115.700 0.130 0.000 2.374 146 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 146 S C 2.107 176.753 174.600 0.076 0.000 1.037 146 S CA 1.704 60.019 58.200 0.193 0.000 1.024 146 S CB -0.532 62.769 63.200 0.168 0.000 0.861 146 S HN 0.821 nan 8.310 nan 0.000 0.456 147 Q N 1.402 121.217 119.800 0.024 0.000 2.061 147 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 147 Q C 2.132 178.078 176.000 -0.090 0.000 0.984 147 Q CA 1.585 57.371 55.803 -0.028 0.000 0.846 147 Q CB -0.379 28.349 28.738 -0.017 0.000 0.902 147 Q HN 0.644 nan 8.270 nan 0.000 0.421 148 E N 0.030 120.182 120.200 -0.081 0.000 2.077 148 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 148 E C 2.115 178.564 176.600 -0.251 0.000 0.989 148 E CA 0.950 57.272 56.400 -0.130 0.000 0.800 148 E CB -0.405 29.241 29.700 -0.089 0.000 0.746 148 E HN 0.517 nan 8.360 nan 0.000 0.452 149 G N 1.416 110.045 108.800 -0.285 0.000 2.480 149 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 149 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 149 G C 1.582 175.867 174.900 -1.025 0.000 1.200 149 G CA 0.498 45.202 45.100 -0.661 0.000 0.782 149 G HN 0.072 nan 8.290 nan 0.000 0.554 150 Q N 0.667 119.974 119.800 -0.823 0.000 2.112 150 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 150 Q C 3.017 178.839 176.000 -0.296 0.000 0.987 150 Q CA 1.569 57.087 55.803 -0.476 0.000 0.858 150 Q CB -0.626 28.013 28.738 -0.165 0.000 0.905 150 Q HN 0.453 nan 8.270 nan 0.000 0.420 151 S N 0.013 115.568 115.700 -0.241 0.000 2.353 151 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 151 S C 2.130 176.629 174.600 -0.169 0.000 1.035 151 S CA 1.461 59.563 58.200 -0.165 0.000 1.025 151 S CB -0.383 62.736 63.200 -0.135 0.000 0.902 151 S HN 0.189 nan 8.310 nan 0.000 0.440 152 V N 2.047 121.828 119.914 -0.223 0.000 2.407 152 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 152 V C 2.611 178.616 176.094 -0.149 0.000 1.055 152 V CA 1.596 63.781 62.300 -0.190 0.000 1.049 152 V CB -1.279 30.388 31.823 -0.260 0.000 0.662 152 V HN 0.540 nan 8.190 nan 0.000 0.455 153 A N 0.108 122.813 122.820 -0.192 0.000 1.883 153 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 153 A C 2.014 179.566 177.584 -0.053 0.000 1.186 153 A CA 2.162 54.145 52.037 -0.089 0.000 0.624 153 A CB -0.653 18.292 19.000 -0.091 0.000 0.822 153 A HN 0.542 nan 8.150 nan 0.000 0.444 154 D N -0.483 119.871 120.400 -0.076 0.000 2.117 154 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 154 D C 2.199 178.473 176.300 -0.042 0.000 0.987 154 D CA 1.534 55.504 54.000 -0.049 0.000 0.829 154 D CB -0.511 40.256 40.800 -0.056 0.000 0.961 154 D HN 0.641 nan 8.370 nan 0.000 0.460 155 Q N 0.147 119.913 119.800 -0.056 0.000 2.096 155 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 155 Q C 2.318 178.297 176.000 -0.034 0.000 0.982 155 Q CA 1.006 56.781 55.803 -0.047 0.000 0.850 155 Q CB -0.185 28.518 28.738 -0.059 0.000 0.901 155 Q HN 0.504 nan 8.270 nan 0.000 0.422 156 I N -3.981 116.572 120.570 -0.028 0.000 3.684 156 I HA 0.321 4.490 4.170 -0.000 0.000 0.304 156 I C 0.875 176.990 176.117 -0.004 0.000 1.278 156 I CA 0.537 61.830 61.300 -0.012 0.000 1.272 156 I CB -0.182 37.821 38.000 0.006 0.000 1.029 156 I HN 0.188 nan 8.210 nan 0.000 0.458 157 G N 1.822 110.618 108.800 -0.005 0.000 2.198 157 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.257 157 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.257 157 G C 0.380 175.291 174.900 0.017 0.000 1.042 157 G CA 0.057 45.159 45.100 0.002 0.000 0.791 157 G HN 0.952 nan 8.290 nan 0.000 0.502 158 A N -0.017 122.820 122.820 0.028 0.000 2.462 158 A HA 0.649 4.969 4.320 -0.000 0.000 0.243 158 A C 1.634 179.252 177.584 0.056 0.000 1.076 158 A CA 1.326 53.396 52.037 0.055 0.000 0.773 158 A CB 0.314 19.364 19.000 0.084 0.000 1.010 158 A HN 1.721 nan 8.150 nan 0.000 0.493 159 T N -0.439 114.155 114.554 0.068 0.000 3.219 159 T HA 0.470 4.820 4.350 -0.000 0.000 0.249 159 T C 0.591 175.350 174.700 0.098 0.000 1.099 159 T CA 0.522 62.663 62.100 0.068 0.000 0.988 159 T CB -0.747 68.158 68.868 0.061 0.000 0.999 159 T HN 2.025 nan 8.240 nan 0.000 0.550 160 G N -0.152 108.719 108.800 0.117 0.000 2.404 160 G HA2 0.402 4.361 3.960 -0.000 0.000 0.298 160 G HA3 0.402 4.361 3.960 -0.000 0.000 0.298 160 G C -2.407 172.572 174.900 0.132 0.000 1.577 160 G CA -1.015 44.158 45.100 0.122 0.000 0.847 160 G HN 0.273 nan 8.290 nan 0.000 0.598 161 Y N 1.422 121.565 120.300 -0.263 0.000 2.346 161 Y HA 0.797 5.347 4.550 -0.000 0.000 0.332 161 Y C -1.672 173.915 175.900 -0.522 0.000 0.985 161 Y CA -1.658 56.324 58.100 -0.197 0.000 1.112 161 Y CB 1.447 39.845 38.460 -0.103 0.000 1.170 161 Y HN 0.582 nan 8.280 nan 0.000 0.447 162 Y N 2.951 122.897 120.300 -0.589 0.000 2.545 162 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 162 Y C -0.446 175.055 175.900 -0.665 0.000 1.002 162 Y CA -1.146 56.618 58.100 -0.561 0.000 1.039 162 Y CB 2.219 40.501 38.460 -0.295 0.000 1.271 162 Y HN 0.517 nan 8.280 nan 0.000 0.467 163 E N 1.577 121.589 120.200 -0.315 0.000 2.227 163 E HA 0.742 5.092 4.350 -0.000 0.000 0.268 163 E C -1.268 175.309 176.600 -0.039 0.000 0.907 163 E CA -0.793 55.490 56.400 -0.195 0.000 0.786 163 E CB 1.940 31.573 29.700 -0.112 0.000 1.191 163 E HN 0.751 nan 8.360 nan 0.000 0.411 164 C N -0.364 118.920 119.300 -0.026 0.000 3.320 164 C HA 0.824 5.284 4.460 -0.000 0.000 0.335 164 C C -0.841 174.167 174.990 0.030 0.000 1.430 164 C CA -0.947 58.093 59.018 0.037 0.000 1.271 164 C CB 1.305 29.027 27.740 -0.029 0.000 1.609 164 C HN 0.604 nan 8.230 nan 0.000 0.457 165 S N -0.116 115.618 115.700 0.056 0.000 2.775 165 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 165 S C 0.591 175.170 174.600 -0.034 0.000 1.156 165 S CA 0.364 58.557 58.200 -0.011 0.000 1.081 165 S CB 1.108 64.290 63.200 -0.030 0.000 1.054 165 S HN 2.076 nan 8.310 nan 0.000 0.482 166 A N 4.907 127.713 122.820 -0.024 0.000 1.972 166 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 166 A C 2.002 179.471 177.584 -0.190 0.000 1.169 166 A CA 1.650 53.702 52.037 0.025 0.000 0.635 166 A CB -0.481 18.637 19.000 0.197 0.000 0.810 166 A HN 0.827 nan 8.150 nan 0.000 0.446 167 K N -0.452 119.608 120.400 -0.566 0.000 2.063 167 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 167 K C 1.901 178.185 176.600 -0.527 0.000 1.048 167 K CA 2.021 57.607 56.287 -1.169 0.000 0.928 167 K CB -0.169 31.747 32.500 -0.974 0.000 0.713 167 K HN 0.638 nan 8.250 nan 0.000 0.442 168 T N -4.730 109.668 114.554 -0.259 0.000 3.001 168 T HA 0.259 4.609 4.350 -0.000 0.000 0.251 168 T C 1.274 175.955 174.700 -0.032 0.000 1.040 168 T CA 0.542 62.571 62.100 -0.118 0.000 0.985 168 T CB 0.800 69.628 68.868 -0.068 0.000 1.011 168 T HN 0.386 nan 8.240 nan 0.000 0.509 169 G N 0.695 109.482 108.800 -0.021 0.000 2.217 169 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 169 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 169 G C -0.052 174.873 174.900 0.041 0.000 0.990 169 G CA 0.012 45.120 45.100 0.014 0.000 0.627 169 G HN 0.751 nan 8.290 nan 0.000 0.522 170 Y N 1.652 121.921 120.300 -0.052 0.000 2.805 170 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 170 Y C 1.697 177.576 175.900 -0.034 0.000 1.241 170 Y CA 1.756 59.831 58.100 -0.041 0.000 1.546 170 Y CB 0.383 38.813 38.460 -0.050 0.000 1.248 170 Y HN 1.419 nan 8.280 nan 0.000 0.559 171 G N 3.307 111.760 108.800 -0.577 0.000 2.196 171 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 171 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 171 G C 0.915 175.718 174.900 -0.162 0.000 0.975 171 G CA 0.646 45.513 45.100 -0.389 0.000 0.648 171 G HN 0.693 nan 8.290 nan 0.000 0.538 172 V N 0.696 120.562 119.914 -0.079 0.000 2.343 172 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 172 V C 2.808 178.951 176.094 0.082 0.000 1.051 172 V CA 2.814 65.130 62.300 0.027 0.000 1.036 172 V CB -0.525 31.342 31.823 0.074 0.000 0.654 172 V HN 0.577 nan 8.190 nan 0.000 0.451 173 R N 0.032 120.542 120.500 0.016 0.000 2.083 173 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 173 R C 2.349 178.632 176.300 -0.028 0.000 1.137 173 R CA 2.026 58.144 56.100 0.030 0.000 0.951 173 R CB -0.185 30.099 30.300 -0.026 0.000 0.851 173 R HN 0.497 nan 8.270 nan 0.000 0.434 174 E N -0.012 120.115 120.200 -0.121 0.000 2.097 174 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 174 E C 1.942 178.275 176.600 -0.446 0.000 1.000 174 E CA 1.473 57.744 56.400 -0.216 0.000 0.804 174 E CB -0.347 29.256 29.700 -0.163 0.000 0.740 174 E HN 0.132 nan 8.360 nan 0.000 0.454 175 V N 0.091 119.735 119.914 -0.450 0.000 2.287 175 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 175 V C 1.869 177.555 176.094 -0.680 0.000 1.053 175 V CA 1.866 63.764 62.300 -0.670 0.000 1.027 175 V CB -0.489 30.989 31.823 -0.574 0.000 0.646 175 V HN 0.228 nan 8.190 nan 0.000 0.447 176 F N 0.045 119.866 119.950 -0.215 0.000 2.367 176 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 176 F C 2.363 178.078 175.800 -0.141 0.000 1.094 176 F CA 1.068 58.980 58.000 -0.146 0.000 1.409 176 F CB -0.285 38.657 39.000 -0.097 0.000 1.064 176 F HN 0.186 nan 8.300 nan 0.000 0.528 177 E N 0.369 120.540 120.200 -0.048 0.000 2.047 177 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 177 E C 2.454 178.986 176.600 -0.113 0.000 0.987 177 E CA 1.030 57.396 56.400 -0.058 0.000 0.799 177 E CB -0.320 29.337 29.700 -0.071 0.000 0.752 177 E HN 0.359 nan 8.360 nan 0.000 0.449 178 A N 1.597 124.261 122.820 -0.261 0.000 1.902 178 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 178 A C 2.404 179.891 177.584 -0.162 0.000 1.181 178 A CA 1.737 53.617 52.037 -0.261 0.000 0.623 178 A CB -0.684 17.932 19.000 -0.640 0.000 0.818 178 A HN 0.290 nan 8.150 nan 0.000 0.443 179 A N -1.027 121.668 122.820 -0.208 0.000 1.902 179 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 179 A C 2.315 179.885 177.584 -0.023 0.000 1.181 179 A CA 2.318 54.286 52.037 -0.115 0.000 0.623 179 A CB -1.297 17.597 19.000 -0.176 0.000 0.818 179 A HN 0.431 nan 8.150 nan 0.000 0.443 180 T N -0.247 114.310 114.554 0.003 0.000 2.746 180 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 180 T C 2.062 176.771 174.700 0.016 0.000 1.039 180 T CA 1.458 63.579 62.100 0.034 0.000 1.142 180 T CB -0.247 68.650 68.868 0.048 0.000 0.866 180 T HN 0.481 nan 8.240 nan 0.000 0.444 181 R N 1.029 121.528 120.500 -0.001 0.000 2.081 181 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 181 R C 2.841 179.148 176.300 0.012 0.000 1.131 181 R CA 1.326 57.429 56.100 0.005 0.000 0.960 181 R CB -0.574 29.727 30.300 0.001 0.000 0.856 181 R HN 0.376 nan 8.270 nan 0.000 0.436 182 A N 1.389 124.214 122.820 0.008 0.000 1.933 182 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 182 A C 2.244 179.840 177.584 0.019 0.000 1.175 182 A CA 1.945 53.992 52.037 0.018 0.000 0.628 182 A CB -0.564 18.447 19.000 0.019 0.000 0.814 182 A HN 0.461 nan 8.150 nan 0.000 0.444 183 S N -0.828 114.885 115.700 0.020 0.000 2.469 183 S HA -0.032 4.438 4.470 -0.000 0.000 0.238 183 S C 1.462 176.076 174.600 0.023 0.000 0.998 183 S CA 1.201 59.416 58.200 0.025 0.000 0.957 183 S CB -0.264 62.957 63.200 0.036 0.000 0.764 183 S HN 0.233 nan 8.310 nan 0.000 0.514 184 L N 1.367 122.603 121.223 0.021 0.000 2.509 184 L HA 0.407 4.747 4.340 -0.000 0.000 0.222 184 L C 1.237 178.118 176.870 0.017 0.000 1.123 184 L CA 0.645 55.497 54.840 0.019 0.000 0.856 184 L CB -1.378 40.692 42.059 0.018 0.000 0.985 184 L HN 0.662 nan 8.230 nan 0.000 0.456 185 M N 0.000 119.610 119.600 0.017 0.000 2.572 185 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 185 M CA 0.000 55.310 55.300 0.016 0.000 0.988 185 M CB 0.000 32.611 32.600 0.018 0.000 1.302 185 M HN 0.000 nan 8.290 nan 0.000 0.411