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 3o8i_1_A DATA FIRST_RESID -2 DATA SEQUENCE MGSMERASLI QKAKLAEQAE RYEDMAAFMK GAVEKGEELS CEERNLLSVA DATA SEQUENCE YKNVVGGQRA AWRVLSSIEQ XXXXXXXXXX GPEVREYREK VETELQGVCD DATA SEQUENCE TVLGLLDSHL IKEAGDAESR VFYLKMKGDY YRYLAEVATX XXKKRIIDSA DATA SEQUENCE RSAYQEAMDI SKKEMPPTNP IRLGLALNFS VFHYEIANSP EEAISLAKTT DATA SEQUENCE FDEAMADLHT LXXXSYKDST LIMQLLRDNL TLWT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.333 176.300 0.055 0.000 1.140 -2 M CA 0.000 55.344 55.300 0.074 0.000 0.988 -2 M CB 0.000 32.659 32.600 0.098 0.000 1.302 -1 G N 0.931 109.753 108.800 0.038 0.000 2.443 -1 G HA2 -0.100 3.864 3.960 0.006 0.000 0.219 -1 G HA3 -0.100 3.864 3.960 0.006 0.000 0.219 -1 G C 1.303 176.219 174.900 0.025 0.000 1.131 -1 G CA 1.501 46.618 45.100 0.029 0.000 0.775 -1 G HN 0.551 nan 8.290 nan 0.000 0.547 0 S N -1.173 114.543 115.700 0.027 0.000 2.593 0 S HA 0.360 4.833 4.470 0.006 0.000 0.217 0 S C 0.844 175.457 174.600 0.021 0.000 0.966 0 S CA -0.278 57.935 58.200 0.021 0.000 0.914 0 S CB 0.032 63.244 63.200 0.020 0.000 0.776 0 S HN 0.261 nan 8.310 nan 0.000 0.523 1 M N 2.289 121.907 119.600 0.029 0.000 2.363 1 M HA 0.333 4.816 4.480 0.006 0.000 0.343 1 M C -0.561 175.746 176.300 0.012 0.000 1.165 1 M CA -0.493 54.819 55.300 0.021 0.000 1.046 1 M CB 1.203 33.824 32.600 0.034 0.000 1.648 1 M HN 0.042 nan 8.290 nan 0.000 0.452 2 E N 2.843 123.042 120.200 -0.002 0.000 2.413 2 E HA -0.043 4.310 4.350 0.006 0.000 0.263 2 E C 0.542 177.138 176.600 -0.006 0.000 1.015 2 E CA 0.215 56.612 56.400 -0.005 0.000 0.916 2 E CB 0.720 30.412 29.700 -0.013 0.000 0.947 2 E HN 0.681 nan 8.360 nan 0.000 0.440 3 R N 2.785 123.285 120.500 0.000 0.000 2.113 3 R HA -0.276 4.067 4.340 0.006 0.000 0.244 3 R C 1.880 178.173 176.300 -0.012 0.000 1.142 3 R CA 2.064 58.166 56.100 0.002 0.000 0.953 3 R CB -0.204 30.100 30.300 0.007 0.000 0.860 3 R HN 0.588 nan 8.270 nan 0.000 0.438 4 A N -0.113 122.696 122.820 -0.018 0.000 1.933 4 A HA -0.143 4.180 4.320 0.006 0.000 0.218 4 A C 2.216 179.769 177.584 -0.052 0.000 1.175 4 A CA 1.953 53.972 52.037 -0.029 0.000 0.628 4 A CB -0.475 18.509 19.000 -0.025 0.000 0.814 4 A HN 0.454 nan 8.150 nan 0.000 0.444 5 S N -0.103 115.561 115.700 -0.060 0.000 2.368 5 S HA -0.090 4.384 4.470 0.006 0.000 0.224 5 S C 1.815 176.317 174.600 -0.163 0.000 1.029 5 S CA 1.417 59.558 58.200 -0.099 0.000 0.988 5 S CB -0.478 62.673 63.200 -0.081 0.000 0.838 5 S HN 0.511 nan 8.310 nan 0.000 0.462 6 L N 1.097 122.250 121.223 -0.117 0.000 2.012 6 L HA -0.143 4.200 4.340 0.006 0.000 0.210 6 L C 2.213 179.003 176.870 -0.133 0.000 1.073 6 L CA 0.893 55.656 54.840 -0.129 0.000 0.748 6 L CB -0.616 41.458 42.059 0.025 0.000 0.891 6 L HN 0.290 nan 8.230 nan 0.000 0.431 7 I N -0.291 120.238 120.570 -0.069 0.000 2.202 7 I HA -0.295 3.879 4.170 0.006 0.000 0.242 7 I C 2.603 178.673 176.117 -0.078 0.000 1.091 7 I CA 1.455 62.731 61.300 -0.040 0.000 1.368 7 I CB -1.162 36.828 38.000 -0.017 0.000 1.058 7 I HN 0.452 nan 8.210 nan 0.000 0.410 8 Q N 1.312 121.049 119.800 -0.106 0.000 2.061 8 Q HA -0.246 4.097 4.340 0.006 0.000 0.204 8 Q C 2.170 178.063 176.000 -0.178 0.000 0.984 8 Q CA 1.983 57.716 55.803 -0.116 0.000 0.846 8 Q CB 0.052 28.726 28.738 -0.108 0.000 0.902 8 Q HN 0.425 nan 8.270 nan 0.000 0.421 9 K N -0.242 119.956 120.400 -0.338 0.000 2.148 9 K HA -0.079 4.244 4.320 0.006 0.000 0.204 9 K C 2.076 178.458 176.600 -0.364 0.000 1.050 9 K CA 0.867 56.821 56.287 -0.555 0.000 0.942 9 K CB -0.134 31.599 32.500 -1.278 0.000 0.724 9 K HN 0.273 nan 8.250 nan 0.000 0.446 10 A N 2.011 124.714 122.820 -0.196 0.000 1.940 10 A HA -0.230 4.093 4.320 0.006 0.000 0.219 10 A C 1.862 179.479 177.584 0.054 0.000 1.176 10 A CA 1.640 53.733 52.037 0.094 0.000 0.631 10 A CB -0.283 18.793 19.000 0.126 0.000 0.814 10 A HN 0.210 nan 8.150 nan 0.000 0.446 11 K N -0.420 119.978 120.400 -0.004 0.000 2.057 11 K HA 0.039 4.362 4.320 0.006 0.000 0.206 11 K C 1.833 178.429 176.600 -0.005 0.000 1.050 11 K CA 1.185 57.475 56.287 0.004 0.000 0.935 11 K CB -0.362 32.134 32.500 -0.008 0.000 0.715 11 K HN 0.463 nan 8.250 nan 0.000 0.439 12 L N 0.683 121.888 121.223 -0.031 0.000 2.012 12 L HA -0.225 4.118 4.340 0.006 0.000 0.210 12 L C 2.628 179.492 176.870 -0.010 0.000 1.073 12 L CA 1.389 56.212 54.840 -0.027 0.000 0.748 12 L CB -0.674 41.355 42.059 -0.050 0.000 0.891 12 L HN 0.216 nan 8.230 nan 0.000 0.431 13 A N -0.388 122.449 122.820 0.029 0.000 1.902 13 A HA -0.255 4.068 4.320 0.006 0.000 0.217 13 A C 2.260 179.782 177.584 -0.104 0.000 1.181 13 A CA 1.777 53.824 52.037 0.016 0.000 0.623 13 A CB -0.550 18.540 19.000 0.151 0.000 0.818 13 A HN 0.477 nan 8.150 nan 0.000 0.443 14 E N -0.205 119.968 120.200 -0.044 0.000 2.049 14 E HA -0.300 4.053 4.350 0.006 0.000 0.198 14 E C 2.180 178.739 176.600 -0.068 0.000 1.007 14 E CA 1.765 58.138 56.400 -0.046 0.000 0.809 14 E CB -0.199 29.544 29.700 0.071 0.000 0.749 14 E HN 0.768 nan 8.360 nan 0.000 0.450 15 Q N -0.614 119.167 119.800 -0.032 0.000 2.170 15 Q HA -0.125 4.218 4.340 0.006 0.000 0.203 15 Q C 1.887 177.857 176.000 -0.051 0.000 0.976 15 Q CA 1.253 57.042 55.803 -0.023 0.000 0.858 15 Q CB -0.046 28.685 28.738 -0.011 0.000 0.907 15 Q HN 0.298 nan 8.270 nan 0.000 0.433 16 A N 0.541 123.310 122.820 -0.084 0.000 2.251 16 A HA -0.016 4.308 4.320 0.006 0.000 0.209 16 A C 0.049 177.537 177.584 -0.160 0.000 1.187 16 A CA 0.104 52.087 52.037 -0.090 0.000 0.823 16 A CB -0.012 18.948 19.000 -0.066 0.000 0.846 16 A HN 0.395 nan 8.150 nan 0.000 0.486 17 E N -0.402 119.624 120.200 -0.290 0.000 2.389 17 E HA -0.180 4.174 4.350 0.006 0.000 0.243 17 E C -0.645 175.590 176.600 -0.608 0.000 1.154 17 E CA 0.265 56.328 56.400 -0.560 0.000 0.723 17 E CB -1.035 28.569 29.700 -0.160 0.000 1.261 17 E HN 0.516 nan 8.360 nan 0.000 0.390 18 R N 0.697 120.879 120.500 -0.530 0.000 2.666 18 R HA 0.150 4.494 4.340 0.006 0.000 0.275 18 R C 0.129 176.238 176.300 -0.318 0.000 1.266 18 R CA -0.201 55.712 56.100 -0.311 0.000 1.401 18 R CB 0.070 30.279 30.300 -0.151 0.000 1.145 18 R HN 0.232 nan 8.270 nan 0.000 0.581 19 Y N 0.598 120.880 120.300 -0.029 0.000 2.314 19 Y HA -0.084 4.468 4.550 0.004 0.000 0.293 19 Y C 2.069 177.898 175.900 -0.118 0.000 1.129 19 Y CA 0.847 58.914 58.100 -0.055 0.000 1.201 19 Y CB 0.166 38.602 38.460 -0.039 0.000 0.999 19 Y HN 0.397 nan 8.280 nan 0.000 0.541 20 E N 0.243 120.444 120.200 0.003 0.000 2.058 20 E HA -0.214 4.140 4.350 0.006 0.000 0.194 20 E C 1.506 177.994 176.600 -0.187 0.000 0.997 20 E CA 1.477 57.823 56.400 -0.090 0.000 0.801 20 E CB -0.137 29.525 29.700 -0.064 0.000 0.746 20 E HN 0.459 nan 8.360 nan 0.000 0.450 21 D N 0.503 120.776 120.400 -0.211 0.000 2.097 21 D HA -0.185 4.458 4.640 0.006 0.000 0.195 21 D C 1.880 177.943 176.300 -0.395 0.000 0.989 21 D CA 0.912 54.670 54.000 -0.403 0.000 0.827 21 D CB -0.288 40.340 40.800 -0.286 0.000 0.966 21 D HN 0.111 nan 8.370 nan 0.000 0.456 22 M N 0.491 120.032 119.600 -0.098 0.000 2.082 22 M HA -0.250 4.233 4.480 0.006 0.000 0.258 22 M C 1.998 178.285 176.300 -0.021 0.000 1.069 22 M CA 1.972 57.313 55.300 0.068 0.000 1.102 22 M CB 0.029 32.680 32.600 0.085 0.000 1.336 22 M HN 0.040 nan 8.290 nan 0.000 0.404 23 A N -0.150 122.553 122.820 -0.195 0.000 1.898 23 A HA -0.033 4.290 4.320 0.006 0.000 0.216 23 A C 2.253 179.699 177.584 -0.231 0.000 1.181 23 A CA 1.810 53.594 52.037 -0.423 0.000 0.620 23 A CB -1.064 17.376 19.000 -0.934 0.000 0.819 23 A HN 0.659 nan 8.150 nan 0.000 0.442 24 A N -0.922 121.754 122.820 -0.241 0.000 1.898 24 A HA 0.005 4.328 4.320 0.006 0.000 0.216 24 A C 2.019 179.555 177.584 -0.080 0.000 1.181 24 A CA 1.324 53.249 52.037 -0.187 0.000 0.620 24 A CB -0.798 18.020 19.000 -0.303 0.000 0.819 24 A HN 0.524 nan 8.150 nan 0.000 0.442 25 F N -0.811 119.132 119.950 -0.012 0.000 2.102 25 F HA -0.228 4.302 4.527 0.005 0.000 0.298 25 F C 2.629 178.443 175.800 0.023 0.000 1.105 25 F CA 0.995 58.997 58.000 0.002 0.000 1.239 25 F CB -0.296 38.701 39.000 -0.005 0.000 0.991 25 F HN 0.113 nan 8.300 nan 0.000 0.474 26 M N 0.275 120.002 119.600 0.213 0.000 2.229 26 M HA -0.157 4.326 4.480 0.006 0.000 0.264 26 M C 2.082 178.481 176.300 0.165 0.000 1.063 26 M CA 1.387 56.791 55.300 0.173 0.000 1.114 26 M CB -1.110 31.598 32.600 0.179 0.000 1.387 26 M HN 0.103 nan 8.290 nan 0.000 0.420 27 K N 0.112 120.617 120.400 0.176 0.000 2.057 27 K HA -0.126 4.198 4.320 0.006 0.000 0.207 27 K C 2.001 178.654 176.600 0.089 0.000 1.049 27 K CA 1.627 57.999 56.287 0.142 0.000 0.931 27 K CB -0.373 32.222 32.500 0.158 0.000 0.714 27 K HN 0.365 nan 8.250 nan 0.000 0.440 28 G N 0.598 109.456 108.800 0.098 0.000 2.476 28 G HA2 -0.318 3.645 3.960 0.006 0.000 0.218 28 G HA3 -0.318 3.645 3.960 0.006 0.000 0.218 28 G C 1.576 176.521 174.900 0.076 0.000 1.164 28 G CA 1.189 46.342 45.100 0.088 0.000 0.768 28 G HN 0.466 nan 8.290 nan 0.000 0.560 29 A N -0.021 122.852 122.820 0.088 0.000 1.877 29 A HA 0.054 4.378 4.320 0.006 0.000 0.216 29 A C 2.636 180.250 177.584 0.049 0.000 1.186 29 A CA 1.944 54.020 52.037 0.065 0.000 0.620 29 A CB -0.757 18.284 19.000 0.069 0.000 0.822 29 A HN 0.291 nan 8.150 nan 0.000 0.443 30 V N 0.384 120.329 119.914 0.052 0.000 2.287 30 V HA -0.296 3.828 4.120 0.006 0.000 0.248 30 V C 2.246 178.346 176.094 0.010 0.000 1.053 30 V CA 2.359 64.673 62.300 0.023 0.000 1.027 30 V CB -0.901 30.926 31.823 0.008 0.000 0.646 30 V HN 0.666 nan 8.190 nan 0.000 0.447 31 E N -0.383 119.826 120.200 0.015 0.000 2.472 31 E HA -0.150 4.204 4.350 0.006 0.000 0.200 31 E C 1.952 178.563 176.600 0.018 0.000 1.046 31 E CA 0.243 56.650 56.400 0.011 0.000 0.871 31 E CB -0.049 29.658 29.700 0.011 0.000 0.806 31 E HN 0.472 nan 8.360 nan 0.000 0.533 32 K N -0.459 119.954 120.400 0.022 0.000 2.283 32 K HA -0.061 4.262 4.320 0.006 0.000 0.202 32 K C 1.570 178.180 176.600 0.016 0.000 1.048 32 K CA 0.974 57.273 56.287 0.019 0.000 0.948 32 K CB 0.047 32.559 32.500 0.020 0.000 0.742 32 K HN 0.333 nan 8.250 nan 0.000 0.458 33 G N 1.404 110.214 108.800 0.016 0.000 2.195 33 G HA2 -0.273 3.690 3.960 0.006 0.000 0.246 33 G HA3 -0.273 3.690 3.960 0.006 0.000 0.246 33 G C -0.172 174.735 174.900 0.013 0.000 0.984 33 G CA 0.261 45.371 45.100 0.017 0.000 0.633 33 G HN 0.431 nan 8.290 nan 0.000 0.525 34 E N 0.850 121.058 120.200 0.013 0.000 2.349 34 E HA 0.481 4.835 4.350 0.006 0.000 0.262 34 E C 0.214 176.827 176.600 0.021 0.000 1.088 34 E CA -0.553 55.855 56.400 0.014 0.000 0.899 34 E CB 0.919 30.626 29.700 0.012 0.000 1.044 34 E HN 0.491 nan 8.360 nan 0.000 0.420 35 E N 1.093 121.309 120.200 0.026 0.000 2.415 35 E HA 0.050 4.403 4.350 0.006 0.000 0.262 35 E C -0.438 176.191 176.600 0.048 0.000 1.038 35 E CA -0.010 56.418 56.400 0.046 0.000 0.921 35 E CB 0.576 30.304 29.700 0.045 0.000 0.950 35 E HN 0.212 nan 8.360 nan 0.000 0.438 36 L N 2.397 123.668 121.223 0.080 0.000 2.334 36 L HA 0.180 4.523 4.340 0.006 0.000 0.277 36 L C 0.822 177.691 176.870 -0.001 0.000 1.075 36 L CA -0.537 54.334 54.840 0.051 0.000 0.804 36 L CB 1.266 43.377 42.059 0.087 0.000 1.174 36 L HN 0.620 nan 8.230 nan 0.000 0.438 37 S N 0.640 116.327 115.700 -0.023 0.000 2.617 37 S HA -0.018 4.455 4.470 0.006 0.000 0.259 37 S C 1.205 175.740 174.600 -0.108 0.000 1.301 37 S CA -0.464 57.705 58.200 -0.052 0.000 0.984 37 S CB 1.072 64.252 63.200 -0.034 0.000 0.954 37 S HN 0.851 nan 8.310 nan 0.000 0.572 38 C N 0.511 119.740 119.300 -0.117 0.000 2.432 38 C HA -0.072 4.391 4.460 0.006 0.000 0.277 38 C C 2.622 177.532 174.990 -0.132 0.000 1.249 38 C CA 1.667 60.588 59.018 -0.163 0.000 1.725 38 C CB -1.815 25.862 27.740 -0.106 0.000 2.028 38 C HN 1.086 nan 8.230 nan 0.000 0.477 39 E N 0.142 120.301 120.200 -0.068 0.000 2.077 39 E HA -0.235 4.118 4.350 0.006 0.000 0.193 39 E C 2.048 178.632 176.600 -0.027 0.000 0.989 39 E CA 1.641 58.022 56.400 -0.033 0.000 0.800 39 E CB -0.181 29.512 29.700 -0.012 0.000 0.746 39 E HN 0.755 nan 8.360 nan 0.000 0.452 40 E N 0.119 120.299 120.200 -0.035 0.000 2.077 40 E HA -0.174 4.179 4.350 0.006 0.000 0.193 40 E C 2.280 178.872 176.600 -0.014 0.000 0.989 40 E CA 0.883 57.280 56.400 -0.006 0.000 0.800 40 E CB -0.057 29.646 29.700 0.005 0.000 0.746 40 E HN 0.179 nan 8.360 nan 0.000 0.452 41 R N 0.644 121.063 120.500 -0.136 0.000 2.105 41 R HA -0.154 4.190 4.340 0.006 0.000 0.239 41 R C 2.197 178.427 176.300 -0.116 0.000 1.135 41 R CA 1.485 57.416 56.100 -0.282 0.000 0.967 41 R CB -0.299 29.382 30.300 -1.032 0.000 0.861 41 R HN 0.097 nan 8.270 nan 0.000 0.442 42 N N 0.708 119.367 118.700 -0.069 0.000 2.106 42 N HA -0.103 4.640 4.740 0.006 0.000 0.188 42 N C 1.672 177.280 175.510 0.164 0.000 1.029 42 N CA 1.070 54.201 53.050 0.135 0.000 0.848 42 N CB -0.086 38.457 38.487 0.094 0.000 1.007 42 N HN 0.085 nan 8.380 nan 0.000 0.423 43 L N -0.141 121.150 121.223 0.113 0.000 2.042 43 L HA -0.179 4.164 4.340 0.006 0.000 0.210 43 L C 2.262 179.239 176.870 0.179 0.000 1.076 43 L CA 0.840 55.759 54.840 0.132 0.000 0.749 43 L CB -0.598 41.522 42.059 0.101 0.000 0.893 43 L HN 0.293 nan 8.230 nan 0.000 0.432 44 L N -0.935 120.409 121.223 0.201 0.000 2.046 44 L HA -0.201 4.142 4.340 0.006 0.000 0.208 44 L C 2.706 179.790 176.870 0.357 0.000 1.077 44 L CA 2.012 57.019 54.840 0.278 0.000 0.747 44 L CB -0.555 41.665 42.059 0.268 0.000 0.896 44 L HN 0.166 nan 8.230 nan 0.000 0.432 45 S N -1.293 114.627 115.700 0.366 0.000 2.356 45 S HA -0.159 4.314 4.470 0.006 0.000 0.223 45 S C 1.975 176.747 174.600 0.286 0.000 1.032 45 S CA 1.531 59.957 58.200 0.377 0.000 1.005 45 S CB -0.466 63.000 63.200 0.442 0.000 0.867 45 S HN 0.321 nan 8.310 nan 0.000 0.449 46 V N 2.285 122.334 119.914 0.225 0.000 2.287 46 V HA -0.200 3.924 4.120 0.006 0.000 0.248 46 V C 2.823 178.987 176.094 0.118 0.000 1.053 46 V CA 1.931 64.320 62.300 0.147 0.000 1.027 46 V CB -1.420 30.490 31.823 0.145 0.000 0.646 46 V HN 0.621 nan 8.190 nan 0.000 0.447 47 A N -0.961 121.950 122.820 0.152 0.000 1.851 47 A HA -0.249 4.074 4.320 0.006 0.000 0.216 47 A C 2.071 179.641 177.584 -0.023 0.000 1.195 47 A CA 2.172 54.254 52.037 0.075 0.000 0.622 47 A CB -0.940 18.044 19.000 -0.025 0.000 0.831 47 A HN 0.555 nan 8.150 nan 0.000 0.444 48 Y N -0.071 120.301 120.300 0.120 0.000 2.274 48 Y HA -0.160 4.393 4.550 0.006 0.000 0.290 48 Y C 2.427 178.438 175.900 0.184 0.000 1.145 48 Y CA 1.864 60.039 58.100 0.125 0.000 1.203 48 Y CB -0.160 38.337 38.460 0.060 0.000 0.984 48 Y HN 0.378 nan 8.280 nan 0.000 0.533 49 K N 0.223 120.807 120.400 0.307 0.000 2.057 49 K HA -0.170 4.153 4.320 0.006 0.000 0.206 49 K C 1.866 178.468 176.600 0.002 0.000 1.050 49 K CA 1.372 57.768 56.287 0.182 0.000 0.935 49 K CB -0.105 32.479 32.500 0.140 0.000 0.715 49 K HN 0.218 nan 8.250 nan 0.000 0.439 50 N N 0.421 119.062 118.700 -0.099 0.000 2.084 50 N HA -0.155 4.588 4.740 0.006 0.000 0.190 50 N C 1.831 177.268 175.510 -0.121 0.000 1.030 50 N CA 1.498 54.391 53.050 -0.261 0.000 0.849 50 N CB -0.170 37.877 38.487 -0.733 0.000 1.012 50 N HN 0.027 nan 8.380 nan 0.000 0.423 51 V N 1.055 120.951 119.914 -0.030 0.000 2.261 51 V HA -0.166 3.958 4.120 0.006 0.000 0.246 51 V C 2.507 178.619 176.094 0.030 0.000 1.047 51 V CA 1.230 63.540 62.300 0.017 0.000 1.015 51 V CB -0.522 31.309 31.823 0.014 0.000 0.642 51 V HN 0.055 nan 8.190 nan 0.000 0.446 52 V N 0.891 120.848 119.914 0.071 0.000 2.407 52 V HA -0.164 3.959 4.120 0.006 0.000 0.248 52 V C 2.640 178.671 176.094 -0.106 0.000 1.055 52 V CA 2.053 64.363 62.300 0.016 0.000 1.049 52 V CB -1.402 30.463 31.823 0.070 0.000 0.662 52 V HN 0.625 nan 8.190 nan 0.000 0.455 53 G N 0.236 108.960 108.800 -0.127 0.000 2.440 53 G HA2 -0.201 3.762 3.960 0.006 0.000 0.218 53 G HA3 -0.201 3.762 3.960 0.006 0.000 0.218 53 G C 1.630 176.478 174.900 -0.086 0.000 1.154 53 G CA 1.015 46.024 45.100 -0.152 0.000 0.767 53 G HN 0.583 nan 8.290 nan 0.000 0.552 54 G N 0.108 108.878 108.800 -0.051 0.000 2.418 54 G HA2 -0.166 3.798 3.960 0.006 0.000 0.217 54 G HA3 -0.166 3.798 3.960 0.006 0.000 0.217 54 G C 1.817 176.719 174.900 0.004 0.000 1.158 54 G CA 1.097 46.190 45.100 -0.012 0.000 0.771 54 G HN 0.524 nan 8.290 nan 0.000 0.545 55 Q N -0.150 119.649 119.800 -0.002 0.000 2.079 55 Q HA -0.018 4.325 4.340 0.006 0.000 0.200 55 Q C 2.828 178.847 176.000 0.033 0.000 0.974 55 Q CA 0.954 56.767 55.803 0.016 0.000 0.840 55 Q CB -0.126 28.618 28.738 0.009 0.000 0.898 55 Q HN 0.397 nan 8.270 nan 0.000 0.430 56 R N 0.439 120.923 120.500 -0.027 0.000 2.073 56 R HA -0.115 4.228 4.340 0.006 0.000 0.234 56 R C 2.301 178.654 176.300 0.087 0.000 1.134 56 R CA 1.322 57.416 56.100 -0.010 0.000 0.952 56 R CB -0.428 29.785 30.300 -0.145 0.000 0.850 56 R HN 0.207 nan 8.270 nan 0.000 0.433 57 A N 1.112 123.956 122.820 0.039 0.000 1.930 57 A HA -0.070 4.253 4.320 0.006 0.000 0.217 57 A C 2.343 179.971 177.584 0.073 0.000 1.175 57 A CA 1.563 53.632 52.037 0.055 0.000 0.627 57 A CB -0.583 18.430 19.000 0.022 0.000 0.815 57 A HN 0.401 nan 8.150 nan 0.000 0.443 58 A N -1.443 121.419 122.820 0.070 0.000 1.873 58 A HA -0.161 4.163 4.320 0.006 0.000 0.215 58 A C 1.993 179.618 177.584 0.069 0.000 1.186 58 A CA 1.468 53.539 52.037 0.056 0.000 0.616 58 A CB -0.981 18.040 19.000 0.035 0.000 0.823 58 A HN 0.839 nan 8.150 nan 0.000 0.442 59 W N 0.779 122.038 121.300 -0.069 0.000 2.342 59 W HA -0.198 4.465 4.660 0.004 0.000 0.297 59 W C 2.357 178.852 176.519 -0.040 0.000 1.213 59 W CA 2.079 59.383 57.345 -0.068 0.000 1.251 59 W CB -0.033 29.395 29.460 -0.054 0.000 1.136 59 W HN 0.230 nan 8.180 nan 0.000 0.526 60 R N -0.686 119.942 120.500 0.212 0.000 2.090 60 R HA -0.105 4.238 4.340 0.006 0.000 0.228 60 R C 2.027 178.288 176.300 -0.065 0.000 1.110 60 R CA 1.562 57.709 56.100 0.077 0.000 0.973 60 R CB -0.955 29.458 30.300 0.188 0.000 0.869 60 R HN 0.153 nan 8.270 nan 0.000 0.440 61 V N 1.851 121.747 119.914 -0.030 0.000 2.287 61 V HA -0.263 3.860 4.120 0.006 0.000 0.248 61 V C 2.335 178.372 176.094 -0.095 0.000 1.053 61 V CA 1.786 64.061 62.300 -0.041 0.000 1.027 61 V CB -0.399 31.422 31.823 -0.003 0.000 0.646 61 V HN 0.262 nan 8.190 nan 0.000 0.447 62 L N -0.558 120.577 121.223 -0.146 0.000 2.027 62 L HA -0.127 4.216 4.340 0.006 0.000 0.206 62 L C 2.639 179.337 176.870 -0.287 0.000 1.074 62 L CA 1.596 56.324 54.840 -0.186 0.000 0.745 62 L CB -0.711 41.218 42.059 -0.216 0.000 0.898 62 L HN 0.257 nan 8.230 nan 0.000 0.433 63 S N -0.653 114.745 115.700 -0.503 0.000 2.374 63 S HA -0.247 4.226 4.470 0.006 0.000 0.227 63 S C 2.234 176.665 174.600 -0.281 0.000 1.037 63 S CA 1.772 59.648 58.200 -0.540 0.000 1.024 63 S CB -0.307 62.343 63.200 -0.917 0.000 0.861 63 S HN 0.446 nan 8.310 nan 0.000 0.456 64 S N 1.105 116.682 115.700 -0.205 0.000 2.356 64 S HA -0.052 4.422 4.470 0.006 0.000 0.223 64 S C 1.793 176.343 174.600 -0.084 0.000 1.032 64 S CA 1.075 59.209 58.200 -0.111 0.000 1.005 64 S CB -0.468 62.688 63.200 -0.073 0.000 0.867 64 S HN 0.474 nan 8.310 nan 0.000 0.449 65 I N 1.263 121.782 120.570 -0.084 0.000 2.163 65 I HA -0.179 3.994 4.170 0.006 0.000 0.243 65 I C 2.731 178.811 176.117 -0.060 0.000 1.085 65 I CA 1.797 63.063 61.300 -0.056 0.000 1.347 65 I CB -0.447 37.531 38.000 -0.037 0.000 1.044 65 I HN 0.452 nan 8.210 nan 0.000 0.408 66 E N 0.405 120.552 120.200 -0.088 0.000 2.077 66 E HA -0.179 4.174 4.350 0.006 0.000 0.193 66 E C 0.352 176.913 176.600 -0.065 0.000 0.989 66 E CA 0.872 57.225 56.400 -0.079 0.000 0.800 66 E CB 0.291 29.924 29.700 -0.113 0.000 0.746 66 E HN 0.402 nan 8.360 nan 0.000 0.452 79 P HA 0.131 nan 4.420 nan 0.000 0.249 79 P C 0.825 178.137 177.300 0.022 0.000 1.229 79 P CA 0.340 63.448 63.100 0.013 0.000 0.788 79 P CB 0.801 32.509 31.700 0.015 0.000 1.072 80 E N 0.263 120.475 120.200 0.020 0.000 2.047 80 E HA -0.106 4.247 4.350 0.006 0.000 0.191 80 E C 2.118 178.753 176.600 0.059 0.000 0.987 80 E CA 1.107 57.525 56.400 0.030 0.000 0.799 80 E CB -0.865 28.840 29.700 0.009 0.000 0.752 80 E HN 0.013 nan 8.360 nan 0.000 0.449 81 V N 1.007 120.947 119.914 0.043 0.000 2.261 81 V HA -0.289 3.834 4.120 0.006 0.000 0.246 81 V C 2.434 178.550 176.094 0.036 0.000 1.047 81 V CA 2.179 64.508 62.300 0.049 0.000 1.015 81 V CB -0.552 31.277 31.823 0.009 0.000 0.642 81 V HN 0.220 nan 8.190 nan 0.000 0.446 82 R N 0.168 120.677 120.500 0.016 0.000 2.091 82 R HA -0.223 4.120 4.340 0.006 0.000 0.238 82 R C 2.278 178.598 176.300 0.034 0.000 1.136 82 R CA 2.136 58.240 56.100 0.007 0.000 0.959 82 R CB -0.237 30.067 30.300 0.008 0.000 0.856 82 R HN 0.649 nan 8.270 nan 0.000 0.437 83 E N -0.711 119.524 120.200 0.059 0.000 2.051 83 E HA -0.241 4.112 4.350 0.006 0.000 0.192 83 E C 1.764 178.442 176.600 0.130 0.000 0.991 83 E CA 1.509 57.958 56.400 0.081 0.000 0.799 83 E CB -0.269 29.479 29.700 0.081 0.000 0.748 83 E HN 0.365 nan 8.360 nan 0.000 0.449 84 Y N 1.554 121.856 120.300 0.003 0.000 2.263 84 Y HA -0.106 4.447 4.550 0.005 0.000 0.292 84 Y C 2.256 178.165 175.900 0.015 0.000 1.130 84 Y CA 1.185 59.290 58.100 0.009 0.000 1.179 84 Y CB -0.000 38.459 38.460 -0.001 0.000 0.998 84 Y HN -0.163 nan 8.280 nan 0.000 0.532 85 R N 1.223 121.663 120.500 -0.101 0.000 2.083 85 R HA -0.190 4.153 4.340 0.006 0.000 0.237 85 R C 1.839 178.119 176.300 -0.034 0.000 1.137 85 R CA 2.230 58.226 56.100 -0.172 0.000 0.951 85 R CB -0.407 29.771 30.300 -0.205 0.000 0.851 85 R HN 0.551 nan 8.270 nan 0.000 0.434 86 E N 0.286 120.497 120.200 0.019 0.000 2.153 86 E HA -0.203 4.151 4.350 0.006 0.000 0.194 86 E C 2.062 178.697 176.600 0.057 0.000 0.988 86 E CA 1.179 57.621 56.400 0.069 0.000 0.811 86 E CB -0.097 29.641 29.700 0.064 0.000 0.746 86 E HN 0.323 nan 8.360 nan 0.000 0.466 87 K N 0.968 121.387 120.400 0.032 0.000 2.002 87 K HA -0.152 4.172 4.320 0.006 0.000 0.209 87 K C 2.122 178.722 176.600 0.000 0.000 1.048 87 K CA 1.255 57.564 56.287 0.036 0.000 0.930 87 K CB 0.009 32.564 32.500 0.092 0.000 0.714 87 K HN -0.036 nan 8.250 nan 0.000 0.438 88 V N 1.560 121.421 119.914 -0.089 0.000 2.295 88 V HA -0.242 3.881 4.120 0.006 0.000 0.246 88 V C 2.349 178.486 176.094 0.071 0.000 1.049 88 V CA 2.203 64.472 62.300 -0.051 0.000 1.024 88 V CB -0.545 31.182 31.823 -0.161 0.000 0.648 88 V HN 0.491 nan 8.190 nan 0.000 0.447 89 E N 0.111 120.414 120.200 0.172 0.000 2.070 89 E HA -0.263 4.090 4.350 0.006 0.000 0.197 89 E C 2.183 178.816 176.600 0.054 0.000 1.004 89 E CA 2.116 58.613 56.400 0.162 0.000 0.805 89 E CB -0.176 29.695 29.700 0.284 0.000 0.744 89 E HN 0.641 nan 8.360 nan 0.000 0.451 90 T N 0.685 115.273 114.554 0.056 0.000 2.833 90 T HA -0.131 4.222 4.350 0.006 0.000 0.269 90 T C 1.485 176.201 174.700 0.026 0.000 1.054 90 T CA 1.376 63.497 62.100 0.036 0.000 1.135 90 T CB -0.178 68.713 68.868 0.039 0.000 0.869 90 T HN 0.294 nan 8.240 nan 0.000 0.466 91 E N 0.729 120.946 120.200 0.030 0.000 2.072 91 E HA -0.023 4.330 4.350 0.006 0.000 0.191 91 E C 2.221 178.837 176.600 0.027 0.000 0.985 91 E CA 0.681 57.098 56.400 0.029 0.000 0.801 91 E CB -0.267 29.452 29.700 0.032 0.000 0.750 91 E HN 0.368 nan 8.360 nan 0.000 0.452 92 L N 1.104 122.337 121.223 0.017 0.000 2.083 92 L HA -0.259 4.085 4.340 0.006 0.000 0.209 92 L C 2.287 179.162 176.870 0.007 0.000 1.083 92 L CA 1.459 56.303 54.840 0.006 0.000 0.752 92 L CB -0.033 42.000 42.059 -0.044 0.000 0.899 92 L HN 0.111 nan 8.230 nan 0.000 0.433 93 Q N -0.513 119.284 119.800 -0.007 0.000 2.119 93 Q HA -0.130 4.213 4.340 0.006 0.000 0.201 93 Q C 2.140 178.138 176.000 -0.005 0.000 0.972 93 Q CA 1.328 57.126 55.803 -0.008 0.000 0.847 93 Q CB -0.420 28.312 28.738 -0.009 0.000 0.903 93 Q HN 0.706 nan 8.270 nan 0.000 0.433 94 G N 0.156 108.959 108.800 0.004 0.000 2.422 94 G HA2 -0.218 3.745 3.960 0.006 0.000 0.218 94 G HA3 -0.218 3.745 3.960 0.006 0.000 0.218 94 G C 1.483 176.384 174.900 0.002 0.000 1.146 94 G CA 0.844 45.944 45.100 0.001 0.000 0.769 94 G HN 0.200 nan 8.290 nan 0.000 0.547 95 V N 0.490 120.424 119.914 0.033 0.000 2.307 95 V HA -0.195 3.928 4.120 0.006 0.000 0.245 95 V C 3.068 179.159 176.094 -0.004 0.000 1.045 95 V CA 1.772 64.113 62.300 0.068 0.000 1.024 95 V CB -0.667 31.240 31.823 0.141 0.000 0.651 95 V HN 0.502 nan 8.190 nan 0.000 0.449 96 C N 0.292 119.614 119.300 0.036 0.000 2.413 96 C HA -0.170 4.293 4.460 0.006 0.000 0.276 96 C C 2.520 177.418 174.990 -0.154 0.000 1.248 96 C CA 0.971 59.996 59.018 0.012 0.000 1.742 96 C CB -1.107 26.685 27.740 0.086 0.000 2.017 96 C HN 0.604 nan 8.230 nan 0.000 0.481 97 D N 0.394 120.721 120.400 -0.122 0.000 2.144 97 D HA -0.088 4.556 4.640 0.006 0.000 0.199 97 D C 2.177 178.370 176.300 -0.178 0.000 0.984 97 D CA 1.495 55.405 54.000 -0.150 0.000 0.834 97 D CB -0.721 40.025 40.800 -0.090 0.000 0.955 97 D HN 0.443 nan 8.370 nan 0.000 0.465 98 T N 0.661 115.117 114.554 -0.163 0.000 2.684 98 T HA -0.105 4.248 4.350 0.006 0.000 0.267 98 T C 2.273 176.770 174.700 -0.340 0.000 1.036 98 T CA 0.919 62.906 62.100 -0.189 0.000 1.148 98 T CB -0.354 68.451 68.868 -0.105 0.000 0.863 98 T HN -0.017 nan 8.240 nan 0.000 0.436 99 V N 1.553 121.157 119.914 -0.517 0.000 2.261 99 V HA -0.130 3.993 4.120 0.006 0.000 0.246 99 V C 2.531 178.333 176.094 -0.486 0.000 1.047 99 V CA 1.527 63.396 62.300 -0.718 0.000 1.015 99 V CB -0.778 30.366 31.823 -1.132 0.000 0.642 99 V HN 0.422 nan 8.190 nan 0.000 0.446 100 L N 0.525 121.498 121.223 -0.417 0.000 2.081 100 L HA -0.151 4.192 4.340 0.006 0.000 0.212 100 L C 2.615 179.327 176.870 -0.264 0.000 1.080 100 L CA 1.778 56.414 54.840 -0.340 0.000 0.754 100 L CB -1.121 40.700 42.059 -0.395 0.000 0.893 100 L HN 0.496 nan 8.230 nan 0.000 0.433 101 G N -0.038 108.614 108.800 -0.247 0.000 2.418 101 G HA2 -0.196 3.767 3.960 0.006 0.000 0.217 101 G HA3 -0.196 3.767 3.960 0.006 0.000 0.217 101 G C 1.609 176.369 174.900 -0.233 0.000 1.158 101 G CA 0.524 45.499 45.100 -0.208 0.000 0.771 101 G HN 0.248 nan 8.290 nan 0.000 0.545 102 L N -0.167 120.904 121.223 -0.254 0.000 2.046 102 L HA -0.007 4.336 4.340 0.006 0.000 0.208 102 L C 2.874 179.580 176.870 -0.274 0.000 1.077 102 L CA 0.584 55.275 54.840 -0.249 0.000 0.747 102 L CB -0.429 41.482 42.059 -0.248 0.000 0.896 102 L HN 0.173 nan 8.230 nan 0.000 0.432 103 L N -0.584 120.474 121.223 -0.274 0.000 2.093 103 L HA -0.178 4.165 4.340 0.006 0.000 0.208 103 L C 1.542 178.280 176.870 -0.220 0.000 1.085 103 L CA 0.958 55.641 54.840 -0.262 0.000 0.755 103 L CB -0.386 41.559 42.059 -0.190 0.000 0.904 103 L HN 0.249 nan 8.230 nan 0.000 0.435 104 D N -1.211 119.066 120.400 -0.205 0.000 2.328 104 D HA 0.050 4.693 4.640 0.006 0.000 0.221 104 D C 0.367 176.491 176.300 -0.293 0.000 1.072 104 D CA 0.455 54.349 54.000 -0.175 0.000 0.850 104 D CB 0.650 41.374 40.800 -0.127 0.000 0.922 104 D HN -0.012 nan 8.370 nan 0.000 0.516 105 S N -0.075 115.373 115.700 -0.420 0.000 2.486 105 S HA 0.142 4.615 4.470 0.006 0.000 0.144 105 S C -0.464 173.815 174.600 -0.536 0.000 1.542 105 S CA -0.424 57.260 58.200 -0.861 0.000 1.262 105 S CB -0.012 62.831 63.200 -0.595 0.000 1.462 105 S HN 0.187 nan 8.310 nan 0.000 0.381 106 H N 1.861 120.860 119.070 -0.118 0.000 2.924 106 H HA 0.257 4.816 4.556 0.006 0.000 0.229 106 H C 1.094 176.323 175.328 -0.165 0.000 1.345 106 H CA -0.213 55.766 56.048 -0.115 0.000 1.044 106 H CB 0.285 30.002 29.762 -0.074 0.000 2.221 106 H HN 0.350 nan 8.280 nan 0.000 0.574 107 L N -0.001 121.086 121.223 -0.226 0.000 1.989 107 L HA -0.191 4.152 4.340 0.006 0.000 0.211 107 L C 2.236 178.898 176.870 -0.347 0.000 1.071 107 L CA 1.607 56.176 54.840 -0.452 0.000 0.749 107 L CB -0.303 41.192 42.059 -0.940 0.000 0.890 107 L HN 0.288 nan 8.230 nan 0.000 0.431 108 I N -0.045 120.382 120.570 -0.238 0.000 2.127 108 I HA -0.354 3.819 4.170 0.006 0.000 0.241 108 I C 2.735 178.873 176.117 0.034 0.000 1.075 108 I CA 1.641 62.930 61.300 -0.019 0.000 1.334 108 I CB -0.362 37.641 38.000 0.005 0.000 1.040 108 I HN 0.257 nan 8.210 nan 0.000 0.405 109 K N 1.218 121.632 120.400 0.023 0.000 2.097 109 K HA -0.188 4.135 4.320 0.006 0.000 0.206 109 K C 1.590 178.210 176.600 0.033 0.000 1.049 109 K CA 1.612 57.922 56.287 0.038 0.000 0.933 109 K CB -0.010 32.523 32.500 0.055 0.000 0.717 109 K HN 0.378 nan 8.250 nan 0.000 0.442 110 E N 0.365 120.584 120.200 0.031 0.000 2.479 110 E HA 0.092 4.445 4.350 0.006 0.000 0.193 110 E C -0.201 176.434 176.600 0.059 0.000 1.049 110 E CA -0.228 56.189 56.400 0.028 0.000 0.870 110 E CB 0.523 30.232 29.700 0.015 0.000 0.944 110 E HN 0.342 nan 8.360 nan 0.000 0.492 111 A N 0.804 123.685 122.820 0.101 0.000 2.540 111 A HA 0.217 4.541 4.320 0.006 0.000 0.239 111 A C 1.391 179.030 177.584 0.092 0.000 1.061 111 A CA 0.529 52.663 52.037 0.162 0.000 0.758 111 A CB 0.393 19.553 19.000 0.266 0.000 0.991 111 A HN 0.302 nan 8.150 nan 0.000 0.502 112 G N 0.844 109.689 108.800 0.075 0.000 2.813 112 G HA2 0.350 4.313 3.960 0.006 0.000 0.209 112 G HA3 0.350 4.313 3.960 0.006 0.000 0.209 112 G C 0.069 174.986 174.900 0.029 0.000 1.150 112 G CA 0.925 46.050 45.100 0.041 0.000 0.785 112 G HN 1.018 nan 8.290 nan 0.000 0.535 113 D N -3.525 116.894 120.400 0.032 0.000 2.738 113 D HA 0.463 5.107 4.640 0.006 0.000 0.308 113 D C 0.979 177.293 176.300 0.023 0.000 1.311 113 D CA -0.035 53.977 54.000 0.020 0.000 0.799 113 D CB 0.538 41.343 40.800 0.008 0.000 1.332 113 D HN -0.047 nan 8.370 nan 0.000 0.441 114 A N -0.117 122.713 122.820 0.017 0.000 1.877 114 A HA -0.136 4.187 4.320 0.006 0.000 0.216 114 A C 1.812 179.404 177.584 0.013 0.000 1.186 114 A CA 2.131 54.180 52.037 0.019 0.000 0.620 114 A CB -1.136 17.873 19.000 0.016 0.000 0.822 114 A HN 0.668 nan 8.150 nan 0.000 0.443 115 E N 0.020 120.221 120.200 0.002 0.000 2.055 115 E HA -0.220 4.133 4.350 0.006 0.000 0.209 115 E C 2.380 178.958 176.600 -0.035 0.000 1.036 115 E CA 2.245 58.640 56.400 -0.009 0.000 0.849 115 E CB -0.196 29.488 29.700 -0.026 0.000 0.767 115 E HN 0.625 nan 8.360 nan 0.000 0.461 116 S N -0.142 115.510 115.700 -0.080 0.000 2.368 116 S HA -0.178 4.295 4.470 0.006 0.000 0.225 116 S C 1.887 176.398 174.600 -0.150 0.000 1.030 116 S CA 1.257 59.333 58.200 -0.206 0.000 0.999 116 S CB -0.237 62.888 63.200 -0.125 0.000 0.844 116 S HN 0.197 nan 8.310 nan 0.000 0.459 117 R N 0.963 121.482 120.500 0.032 0.000 2.075 117 R HA -0.038 4.306 4.340 0.006 0.000 0.232 117 R C 2.092 178.448 176.300 0.094 0.000 1.126 117 R CA 1.151 57.326 56.100 0.125 0.000 0.963 117 R CB -0.448 29.910 30.300 0.097 0.000 0.858 117 R HN 0.241 nan 8.270 nan 0.000 0.435 118 V N 0.836 120.781 119.914 0.051 0.000 2.332 118 V HA -0.258 3.865 4.120 0.006 0.000 0.248 118 V C 2.000 178.124 176.094 0.050 0.000 1.055 118 V CA 1.939 64.264 62.300 0.043 0.000 1.038 118 V CB -0.659 31.185 31.823 0.034 0.000 0.651 118 V HN 0.325 nan 8.190 nan 0.000 0.450 119 F N 0.048 119.914 119.950 -0.140 0.000 2.102 119 F HA -0.213 4.317 4.527 0.005 0.000 0.298 119 F C 2.250 177.991 175.800 -0.099 0.000 1.105 119 F CA 1.724 59.620 58.000 -0.174 0.000 1.239 119 F CB -0.385 38.419 39.000 -0.327 0.000 0.991 119 F HN 0.177 nan 8.300 nan 0.000 0.474 120 Y N 0.154 120.621 120.300 0.278 0.000 2.200 120 Y HA -0.129 4.424 4.550 0.006 0.000 0.290 120 Y C 2.339 178.250 175.900 0.018 0.000 1.137 120 Y CA 1.184 59.375 58.100 0.152 0.000 1.163 120 Y CB -1.140 37.385 38.460 0.108 0.000 0.988 120 Y HN 0.062 nan 8.280 nan 0.000 0.518 121 L N -0.176 121.128 121.223 0.134 0.000 2.109 121 L HA -0.172 4.171 4.340 0.006 0.000 0.207 121 L C 2.521 179.342 176.870 -0.082 0.000 1.086 121 L CA 1.262 56.107 54.840 0.007 0.000 0.760 121 L CB -0.466 41.587 42.059 -0.009 0.000 0.910 121 L HN 0.103 nan 8.230 nan 0.000 0.437 122 K N 0.500 120.865 120.400 -0.058 0.000 2.032 122 K HA -0.225 4.099 4.320 0.006 0.000 0.209 122 K C 2.192 178.719 176.600 -0.120 0.000 1.048 122 K CA 1.692 57.936 56.287 -0.071 0.000 0.927 122 K CB -0.091 32.350 32.500 -0.097 0.000 0.712 122 K HN 0.196 nan 8.250 nan 0.000 0.441 123 M N 0.615 120.163 119.600 -0.085 0.000 2.108 123 M HA -0.205 4.278 4.480 0.006 0.000 0.261 123 M C 2.379 178.683 176.300 0.006 0.000 1.066 123 M CA 1.730 57.042 55.300 0.019 0.000 1.107 123 M CB -0.297 32.377 32.600 0.123 0.000 1.356 123 M HN 0.141 nan 8.290 nan 0.000 0.406 124 K N 0.316 120.677 120.400 -0.066 0.000 2.032 124 K HA -0.152 4.171 4.320 0.006 0.000 0.209 124 K C 1.992 178.452 176.600 -0.233 0.000 1.048 124 K CA 1.723 57.941 56.287 -0.114 0.000 0.927 124 K CB -0.409 32.047 32.500 -0.073 0.000 0.712 124 K HN 0.400 nan 8.250 nan 0.000 0.441 125 G N 0.836 109.317 108.800 -0.532 0.000 2.418 125 G HA2 -0.254 3.709 3.960 0.006 0.000 0.217 125 G HA3 -0.254 3.709 3.960 0.006 0.000 0.217 125 G C 1.042 175.420 174.900 -0.868 0.000 1.158 125 G CA 1.123 45.509 45.100 -1.191 0.000 0.771 125 G HN 0.335 nan 8.290 nan 0.000 0.545 126 D N -0.064 119.999 120.400 -0.562 0.000 2.117 126 D HA -0.082 4.561 4.640 0.006 0.000 0.197 126 D C 2.117 177.770 176.300 -1.079 0.000 0.987 126 D CA 0.881 54.492 54.000 -0.649 0.000 0.829 126 D CB -0.280 40.191 40.800 -0.549 0.000 0.961 126 D HN 0.447 nan 8.370 nan 0.000 0.460 127 Y N -0.574 119.393 120.300 -0.554 0.000 2.337 127 Y HA -0.120 4.433 4.550 0.006 0.000 0.293 127 Y C 2.157 177.842 175.900 -0.358 0.000 1.123 127 Y CA 0.571 58.421 58.100 -0.418 0.000 1.201 127 Y CB -0.436 37.861 38.460 -0.272 0.000 1.011 127 Y HN 0.004 nan 8.280 nan 0.000 0.545 128 Y N -0.010 120.173 120.300 -0.195 0.000 2.224 128 Y HA -0.215 4.338 4.550 0.005 0.000 0.289 128 Y C 2.650 178.468 175.900 -0.137 0.000 1.146 128 Y CA 1.422 59.429 58.100 -0.155 0.000 1.182 128 Y CB -0.481 37.861 38.460 -0.196 0.000 0.983 128 Y HN 0.003 nan 8.280 nan 0.000 0.524 129 R N -0.756 119.692 120.500 -0.085 0.000 2.081 129 R HA -0.218 4.126 4.340 0.006 0.000 0.235 129 R C 1.792 178.108 176.300 0.028 0.000 1.131 129 R CA 1.836 57.947 56.100 0.018 0.000 0.960 129 R CB -0.521 29.789 30.300 0.017 0.000 0.856 129 R HN 0.258 nan 8.270 nan 0.000 0.436 130 Y N 0.794 121.066 120.300 -0.045 0.000 2.224 130 Y HA -0.137 4.417 4.550 0.006 0.000 0.289 130 Y C 2.124 177.956 175.900 -0.112 0.000 1.146 130 Y CA 0.682 58.718 58.100 -0.106 0.000 1.182 130 Y CB -0.701 37.663 38.460 -0.161 0.000 0.983 130 Y HN 0.049 nan 8.280 nan 0.000 0.524 131 L N -0.638 120.623 121.223 0.063 0.000 2.079 131 L HA -0.235 4.109 4.340 0.006 0.000 0.210 131 L C 2.617 179.491 176.870 0.006 0.000 1.081 131 L CA 1.198 56.048 54.840 0.017 0.000 0.752 131 L CB -0.782 41.305 42.059 0.047 0.000 0.896 131 L HN 0.225 nan 8.230 nan 0.000 0.433 132 A N -0.199 122.653 122.820 0.052 0.000 1.969 132 A HA -0.197 4.126 4.320 0.006 0.000 0.218 132 A C 2.112 179.694 177.584 -0.004 0.000 1.169 132 A CA 1.383 53.451 52.037 0.052 0.000 0.635 132 A CB -0.368 18.701 19.000 0.114 0.000 0.810 132 A HN 0.453 nan 8.150 nan 0.000 0.445 133 E N -0.340 119.838 120.200 -0.037 0.000 2.160 133 E HA -0.141 4.213 4.350 0.006 0.000 0.195 133 E C 1.676 178.112 176.600 -0.273 0.000 0.991 133 E CA 1.616 57.950 56.400 -0.110 0.000 0.810 133 E CB -0.223 29.400 29.700 -0.128 0.000 0.742 133 E HN 0.678 nan 8.360 nan 0.000 0.466 134 V N -2.766 116.931 119.914 -0.362 0.000 3.578 134 V HA 0.447 4.570 4.120 0.006 0.000 0.290 134 V C 0.575 176.632 176.094 -0.061 0.000 1.376 134 V CA -0.091 61.964 62.300 -0.408 0.000 1.083 134 V CB 0.124 31.479 31.823 -0.780 0.000 0.911 134 V HN 0.066 nan 8.190 nan 0.000 0.433 135 A N 1.459 124.262 122.820 -0.029 0.000 2.286 135 A HA 0.776 5.100 4.320 0.006 0.000 0.286 135 A C 0.602 178.216 177.584 0.049 0.000 1.097 135 A CA 0.449 52.501 52.037 0.024 0.000 0.821 135 A CB 0.591 19.605 19.000 0.024 0.000 1.076 135 A HN 0.741 nan 8.150 nan 0.000 0.490 141 K N 1.209 121.620 120.400 0.018 0.000 2.127 141 K HA -0.131 4.192 4.320 0.006 0.000 0.208 141 K C 1.999 178.605 176.600 0.011 0.000 1.047 141 K CA 2.093 58.390 56.287 0.017 0.000 0.927 141 K CB -0.143 32.363 32.500 0.010 0.000 0.716 141 K HN 0.197 nan 8.250 nan 0.000 0.450 142 R N 0.473 120.972 120.500 -0.001 0.000 2.092 142 R HA -0.051 4.292 4.340 0.006 0.000 0.231 142 R C 2.343 178.606 176.300 -0.062 0.000 1.119 142 R CA 1.193 57.277 56.100 -0.028 0.000 0.970 142 R CB -0.363 29.922 30.300 -0.024 0.000 0.864 142 R HN 0.202 nan 8.270 nan 0.000 0.440 143 I N 0.758 121.314 120.570 -0.022 0.000 2.286 143 I HA -0.279 3.895 4.170 0.006 0.000 0.248 143 I C 2.231 178.330 176.117 -0.030 0.000 1.115 143 I CA 1.366 62.654 61.300 -0.020 0.000 1.392 143 I CB -0.170 37.882 38.000 0.087 0.000 1.065 143 I HN 0.132 nan 8.210 nan 0.000 0.418 144 I N 0.462 121.065 120.570 0.055 0.000 2.315 144 I HA -0.274 3.900 4.170 0.006 0.000 0.248 144 I C 1.946 178.150 176.117 0.145 0.000 1.117 144 I CA 1.207 62.617 61.300 0.185 0.000 1.404 144 I CB -0.436 37.664 38.000 0.167 0.000 1.071 144 I HN 0.222 nan 8.210 nan 0.000 0.419 145 D N 0.509 120.926 120.400 0.028 0.000 2.117 145 D HA -0.123 4.520 4.640 0.006 0.000 0.198 145 D C 2.391 178.601 176.300 -0.150 0.000 0.982 145 D CA 1.196 55.186 54.000 -0.016 0.000 0.828 145 D CB -0.163 40.620 40.800 -0.030 0.000 0.967 145 D HN 0.156 nan 8.370 nan 0.000 0.464 146 S N 0.577 116.089 115.700 -0.313 0.000 2.368 146 S HA -0.144 4.329 4.470 0.006 0.000 0.225 146 S C 2.113 176.350 174.600 -0.605 0.000 1.030 146 S CA 1.112 58.950 58.200 -0.604 0.000 0.999 146 S CB -0.274 62.176 63.200 -1.251 0.000 0.844 146 S HN 0.372 nan 8.310 nan 0.000 0.459 147 A N 2.183 124.715 122.820 -0.481 0.000 1.865 147 A HA -0.197 4.127 4.320 0.006 0.000 0.217 147 A C 2.096 179.288 177.584 -0.653 0.000 1.191 147 A CA 1.911 53.655 52.037 -0.488 0.000 0.623 147 A CB -0.735 18.096 19.000 -0.281 0.000 0.826 147 A HN 0.464 nan 8.150 nan 0.000 0.444 148 R N -0.520 119.683 120.500 -0.495 0.000 2.103 148 R HA -0.162 4.181 4.340 0.006 0.000 0.242 148 R C 2.479 178.634 176.300 -0.242 0.000 1.142 148 R CA 2.038 57.952 56.100 -0.309 0.000 0.960 148 R CB -0.414 29.956 30.300 0.118 0.000 0.858 148 R HN 0.515 nan 8.270 nan 0.000 0.439 149 S N -0.426 115.148 115.700 -0.210 0.000 2.368 149 S HA -0.082 4.391 4.470 0.006 0.000 0.224 149 S C 1.973 176.440 174.600 -0.222 0.000 1.029 149 S CA 1.090 59.188 58.200 -0.171 0.000 0.988 149 S CB -0.211 62.903 63.200 -0.143 0.000 0.838 149 S HN 0.545 nan 8.310 nan 0.000 0.462 150 A N 0.410 123.048 122.820 -0.304 0.000 1.883 150 A HA -0.048 4.276 4.320 0.006 0.000 0.217 150 A C 1.977 179.355 177.584 -0.344 0.000 1.186 150 A CA 1.737 53.595 52.037 -0.298 0.000 0.624 150 A CB -1.228 17.570 19.000 -0.338 0.000 0.822 150 A HN 0.644 nan 8.150 nan 0.000 0.444 151 Y N -0.417 119.550 120.300 -0.555 0.000 2.165 151 Y HA -0.220 4.333 4.550 0.005 0.000 0.286 151 Y C 2.711 178.162 175.900 -0.748 0.000 1.155 151 Y CA 1.739 59.323 58.100 -0.860 0.000 1.164 151 Y CB -0.817 36.639 38.460 -1.672 0.000 0.978 151 Y HN 0.446 nan 8.280 nan 0.000 0.513 152 Q N 0.501 120.048 119.800 -0.421 0.000 2.079 152 Q HA -0.187 4.156 4.340 0.006 0.000 0.200 152 Q C 2.219 178.182 176.000 -0.063 0.000 0.974 152 Q CA 1.988 57.714 55.803 -0.128 0.000 0.840 152 Q CB -0.317 28.433 28.738 0.020 0.000 0.898 152 Q HN 0.578 nan 8.270 nan 0.000 0.430 153 E N -0.935 119.213 120.200 -0.086 0.000 2.051 153 E HA -0.208 4.145 4.350 0.006 0.000 0.192 153 E C 1.766 178.345 176.600 -0.035 0.000 0.991 153 E CA 1.054 57.426 56.400 -0.046 0.000 0.799 153 E CB -0.238 29.432 29.700 -0.049 0.000 0.748 153 E HN 0.437 nan 8.360 nan 0.000 0.449 154 A N 1.168 123.953 122.820 -0.060 0.000 1.908 154 A HA -0.217 4.106 4.320 0.006 0.000 0.218 154 A C 2.201 179.782 177.584 -0.005 0.000 1.181 154 A CA 1.785 53.805 52.037 -0.028 0.000 0.627 154 A CB -0.479 18.500 19.000 -0.035 0.000 0.818 154 A HN 0.294 nan 8.150 nan 0.000 0.445 155 M N -0.004 119.592 119.600 -0.007 0.000 2.108 155 M HA -0.156 4.328 4.480 0.006 0.000 0.261 155 M C 1.513 177.845 176.300 0.054 0.000 1.066 155 M CA 1.615 56.948 55.300 0.054 0.000 1.107 155 M CB -1.496 31.184 32.600 0.134 0.000 1.356 155 M HN 0.387 nan 8.290 nan 0.000 0.406 156 D N 0.349 120.774 120.400 0.042 0.000 2.117 156 D HA -0.076 4.568 4.640 0.006 0.000 0.197 156 D C 2.121 178.440 176.300 0.031 0.000 0.987 156 D CA 1.176 55.200 54.000 0.040 0.000 0.829 156 D CB -0.269 40.551 40.800 0.033 0.000 0.961 156 D HN 0.383 nan 8.370 nan 0.000 0.460 157 I N 1.248 121.833 120.570 0.024 0.000 2.252 157 I HA -0.237 3.936 4.170 0.006 0.000 0.245 157 I C 2.478 178.609 176.117 0.024 0.000 1.102 157 I CA 1.171 62.484 61.300 0.022 0.000 1.385 157 I CB -0.263 37.749 38.000 0.021 0.000 1.064 157 I HN -0.008 nan 8.210 nan 0.000 0.414 158 S N 0.614 116.330 115.700 0.027 0.000 2.402 158 S HA -0.133 4.340 4.470 0.006 0.000 0.229 158 S C 1.933 176.550 174.600 0.028 0.000 1.021 158 S CA 0.704 58.920 58.200 0.027 0.000 0.974 158 S CB -0.332 62.885 63.200 0.029 0.000 0.800 158 S HN 0.380 nan 8.310 nan 0.000 0.484 159 K N 1.278 121.698 120.400 0.034 0.000 2.148 159 K HA 0.065 4.389 4.320 0.006 0.000 0.204 159 K C 2.178 178.793 176.600 0.026 0.000 1.050 159 K CA 1.116 57.422 56.287 0.033 0.000 0.942 159 K CB -0.056 32.469 32.500 0.043 0.000 0.724 159 K HN 0.416 nan 8.250 nan 0.000 0.446 160 K N 0.293 120.707 120.400 0.024 0.000 2.167 160 K HA -0.034 4.290 4.320 0.006 0.000 0.203 160 K C 1.194 177.804 176.600 0.016 0.000 1.052 160 K CA 0.811 57.110 56.287 0.020 0.000 0.956 160 K CB 0.335 32.847 32.500 0.019 0.000 0.735 160 K HN 0.069 nan 8.250 nan 0.000 0.451 161 E N -0.356 119.854 120.200 0.016 0.000 2.562 161 E HA 0.214 4.567 4.350 0.006 0.000 0.214 161 E C 0.175 176.782 176.600 0.011 0.000 0.979 161 E CA 0.230 56.638 56.400 0.013 0.000 1.002 161 E CB 0.789 30.497 29.700 0.014 0.000 1.048 161 E HN 0.216 nan 8.360 nan 0.000 0.488 162 M N 1.234 120.840 119.600 0.011 0.000 2.550 162 M HA 0.384 4.868 4.480 0.006 0.000 0.292 162 M C -2.625 173.676 176.300 0.003 0.000 1.221 162 M CA -2.022 53.282 55.300 0.007 0.000 0.873 162 M CB 2.861 35.468 32.600 0.011 0.000 1.727 162 M HN -0.267 nan 8.290 nan 0.000 0.459 163 P HA 0.246 nan 4.420 nan 0.000 0.274 163 P C -2.542 174.749 177.300 -0.015 0.000 1.237 163 P CA -1.161 61.932 63.100 -0.013 0.000 0.793 163 P CB 0.090 31.775 31.700 -0.025 0.000 0.977 164 P HA -0.076 nan 4.420 nan 0.000 0.226 164 P C 1.179 178.456 177.300 -0.039 0.000 1.153 164 P CA 1.445 64.533 63.100 -0.020 0.000 0.777 164 P CB -0.350 31.337 31.700 -0.021 0.000 0.794 165 T N -5.709 108.814 114.554 -0.051 0.000 3.081 165 T HA 0.029 4.382 4.350 0.006 0.000 0.250 165 T C 0.915 175.586 174.700 -0.049 0.000 1.100 165 T CA -0.343 61.716 62.100 -0.068 0.000 1.038 165 T CB -0.774 68.043 68.868 -0.085 0.000 0.962 165 T HN -0.000 nan 8.240 nan 0.000 0.516 166 N N 3.161 121.844 118.700 -0.028 0.000 2.411 166 N HA 0.018 4.761 4.740 0.006 0.000 0.261 166 N C -1.891 173.615 175.510 -0.008 0.000 1.248 166 N CA -1.063 51.980 53.050 -0.012 0.000 0.885 166 N CB 1.527 40.014 38.487 -0.001 0.000 1.062 166 N HN 0.037 nan 8.380 nan 0.000 0.471 167 P HA -0.066 nan 4.420 nan 0.000 0.220 167 P C 1.419 178.727 177.300 0.013 0.000 1.148 167 P CA 0.636 63.737 63.100 0.002 0.000 0.803 167 P CB 0.325 32.031 31.700 0.010 0.000 0.782 168 I N -0.543 120.045 120.570 0.030 0.000 2.286 168 I HA -0.111 4.062 4.170 0.006 0.000 0.245 168 I C 2.530 178.652 176.117 0.008 0.000 1.104 168 I CA 1.229 62.544 61.300 0.025 0.000 1.397 168 I CB -1.282 36.764 38.000 0.077 0.000 1.072 168 I HN -0.002 nan 8.210 nan 0.000 0.417 169 R N 1.225 121.734 120.500 0.014 0.000 2.073 169 R HA -0.150 4.193 4.340 0.006 0.000 0.234 169 R C 2.424 178.734 176.300 0.017 0.000 1.134 169 R CA 1.355 57.465 56.100 0.017 0.000 0.952 169 R CB -0.202 30.108 30.300 0.016 0.000 0.850 169 R HN 0.262 nan 8.270 nan 0.000 0.433 170 L N -0.439 120.788 121.223 0.007 0.000 2.017 170 L HA -0.109 4.234 4.340 0.006 0.000 0.208 170 L C 2.599 179.476 176.870 0.013 0.000 1.073 170 L CA 1.557 56.401 54.840 0.007 0.000 0.745 170 L CB -0.764 41.288 42.059 -0.012 0.000 0.894 170 L HN 0.479 nan 8.230 nan 0.000 0.432 171 G N -0.101 108.701 108.800 0.002 0.000 2.422 171 G HA2 -0.251 3.712 3.960 0.006 0.000 0.218 171 G HA3 -0.251 3.712 3.960 0.006 0.000 0.218 171 G C 1.573 176.471 174.900 -0.003 0.000 1.140 171 G CA 0.694 45.792 45.100 -0.003 0.000 0.775 171 G HN 0.243 nan 8.290 nan 0.000 0.545 172 L N 1.329 122.549 121.223 -0.004 0.000 2.027 172 L HA 0.217 4.560 4.340 0.006 0.000 0.206 172 L C 2.958 179.832 176.870 0.007 0.000 1.074 172 L CA 2.295 57.134 54.840 -0.001 0.000 0.745 172 L CB -0.819 41.245 42.059 0.009 0.000 0.898 172 L HN 0.184 nan 8.230 nan 0.000 0.433 173 A N -0.392 122.457 122.820 0.049 0.000 1.902 173 A HA -0.187 4.137 4.320 0.006 0.000 0.217 173 A C 2.260 179.892 177.584 0.080 0.000 1.181 173 A CA 1.870 53.962 52.037 0.092 0.000 0.623 173 A CB -1.132 17.922 19.000 0.091 0.000 0.818 173 A HN 0.525 nan 8.150 nan 0.000 0.443 174 L N 0.699 121.957 121.223 0.057 0.000 1.971 174 L HA -0.250 4.093 4.340 0.006 0.000 0.215 174 L C 1.867 178.777 176.870 0.067 0.000 1.072 174 L CA 2.682 57.559 54.840 0.063 0.000 0.758 174 L CB -0.909 41.171 42.059 0.036 0.000 0.889 174 L HN 0.388 nan 8.230 nan 0.000 0.433 175 N N -1.032 117.676 118.700 0.013 0.000 2.166 175 N HA -0.214 4.529 4.740 0.006 0.000 0.186 175 N C 1.730 177.133 175.510 -0.179 0.000 1.019 175 N CA 1.401 54.433 53.050 -0.030 0.000 0.856 175 N CB -0.634 37.846 38.487 -0.012 0.000 0.993 175 N HN 0.385 nan 8.380 nan 0.000 0.426 176 F N 1.574 121.169 119.950 -0.592 0.000 2.234 176 F HA -0.047 4.483 4.527 0.005 0.000 0.299 176 F C 2.507 178.123 175.800 -0.307 0.000 1.087 176 F CA 0.928 58.447 58.000 -0.801 0.000 1.340 176 F CB -0.866 37.750 39.000 -0.640 0.000 1.031 176 F HN 0.057 nan 8.300 nan 0.000 0.500 177 S N -0.445 115.279 115.700 0.042 0.000 2.387 177 S HA -0.098 4.375 4.470 0.006 0.000 0.226 177 S C 2.152 176.878 174.600 0.211 0.000 1.026 177 S CA 1.389 59.683 58.200 0.156 0.000 0.972 177 S CB -0.884 62.487 63.200 0.285 0.000 0.814 177 S HN 0.106 nan 8.310 nan 0.000 0.477 178 V N 1.421 121.492 119.914 0.262 0.000 2.343 178 V HA -0.080 4.043 4.120 0.006 0.000 0.247 178 V C 2.113 178.319 176.094 0.186 0.000 1.051 178 V CA 2.076 64.546 62.300 0.283 0.000 1.036 178 V CB -1.158 30.823 31.823 0.263 0.000 0.654 178 V HN 0.636 nan 8.190 nan 0.000 0.451 179 F N 0.868 120.823 119.950 0.009 0.000 2.063 179 F HA -0.296 4.234 4.527 0.005 0.000 0.298 179 F C 2.560 178.343 175.800 -0.028 0.000 1.109 179 F CA 2.358 60.363 58.000 0.010 0.000 1.212 179 F CB -0.536 38.487 39.000 0.039 0.000 0.973 179 F HN 0.256 nan 8.300 nan 0.000 0.480 180 H N -1.563 117.480 119.070 -0.045 0.000 2.319 180 H HA -0.199 4.360 4.556 0.005 0.000 0.299 180 H C 2.119 177.253 175.328 -0.322 0.000 1.092 180 H CA 2.156 58.053 56.048 -0.251 0.000 1.302 180 H CB -1.200 28.429 29.762 -0.221 0.000 1.373 180 H HN 0.474 nan 8.280 nan 0.000 0.497 181 Y N 1.403 121.518 120.300 -0.309 0.000 2.220 181 Y HA -0.111 4.443 4.550 0.007 0.000 0.291 181 Y C 2.404 178.122 175.900 -0.304 0.000 1.129 181 Y CA 1.394 59.205 58.100 -0.483 0.000 1.161 181 Y CB 0.311 38.214 38.460 -0.930 0.000 0.997 181 Y HN 0.167 nan 8.280 nan 0.000 0.522 182 E N -1.015 119.159 120.200 -0.043 0.000 2.190 182 E HA -0.055 4.299 4.350 0.006 0.000 0.191 182 E C 1.547 178.081 176.600 -0.111 0.000 0.978 182 E CA 0.776 57.175 56.400 -0.003 0.000 0.839 182 E CB 0.368 30.137 29.700 0.115 0.000 0.787 182 E HN 0.408 nan 8.360 nan 0.000 0.473 183 I N -0.329 120.105 120.570 -0.227 0.000 3.443 183 I HA 0.100 4.273 4.170 0.006 0.000 0.277 183 I C 1.749 177.640 176.117 -0.377 0.000 1.169 183 I CA 0.518 61.649 61.300 -0.281 0.000 1.419 183 I CB -0.459 37.322 38.000 -0.364 0.000 1.331 183 I HN -0.142 nan 8.210 nan 0.000 0.458 184 A N 0.762 123.250 122.820 -0.553 0.000 2.460 184 A HA 0.154 4.477 4.320 0.006 0.000 0.258 184 A C 0.767 178.193 177.584 -0.263 0.000 1.300 184 A CA -0.003 51.789 52.037 -0.408 0.000 0.913 184 A CB -0.739 17.957 19.000 -0.507 0.000 1.031 184 A HN 0.480 nan 8.150 nan 0.000 0.512 185 N N 0.026 118.555 118.700 -0.284 0.000 2.714 185 N HA -0.164 4.579 4.740 0.006 0.000 0.252 185 N C -0.685 174.671 175.510 -0.256 0.000 1.014 185 N CA 1.090 53.974 53.050 -0.277 0.000 0.735 185 N CB -1.371 36.994 38.487 -0.202 0.000 0.924 185 N HN 0.244 nan 8.380 nan 0.000 0.540 186 S N 0.014 115.551 115.700 -0.272 0.000 2.060 186 S HA 0.268 4.741 4.470 0.006 0.000 0.156 186 S C -1.470 172.963 174.600 -0.279 0.000 1.690 186 S CA -0.755 57.301 58.200 -0.240 0.000 1.238 186 S CB 1.594 64.667 63.200 -0.212 0.000 1.150 186 S HN 0.269 nan 8.310 nan 0.000 0.437 187 P HA -0.192 nan 4.420 nan 0.000 0.216 187 P C 1.383 178.598 177.300 -0.142 0.000 1.150 187 P CA 1.114 64.046 63.100 -0.280 0.000 0.837 187 P CB 0.361 31.876 31.700 -0.309 0.000 0.786 188 E N 0.434 120.555 120.200 -0.132 0.000 2.049 188 E HA -0.269 4.084 4.350 0.006 0.000 0.198 188 E C 2.178 178.699 176.600 -0.132 0.000 1.007 188 E CA 1.529 57.870 56.400 -0.098 0.000 0.809 188 E CB -0.409 29.236 29.700 -0.091 0.000 0.749 188 E HN 0.045 nan 8.360 nan 0.000 0.450 189 E N 0.168 120.229 120.200 -0.230 0.000 2.085 189 E HA -0.186 4.167 4.350 0.006 0.000 0.194 189 E C 1.779 178.206 176.600 -0.288 0.000 0.994 189 E CA 1.581 57.762 56.400 -0.366 0.000 0.801 189 E CB -0.421 28.862 29.700 -0.695 0.000 0.743 189 E HN 0.398 nan 8.360 nan 0.000 0.453 190 A N 0.469 123.168 122.820 -0.202 0.000 1.865 190 A HA -0.182 4.142 4.320 0.006 0.000 0.217 190 A C 2.341 179.999 177.584 0.124 0.000 1.191 190 A CA 1.747 53.746 52.037 -0.063 0.000 0.623 190 A CB -0.860 17.915 19.000 -0.375 0.000 0.826 190 A HN 0.347 nan 8.150 nan 0.000 0.444 191 I N -0.498 120.141 120.570 0.115 0.000 2.151 191 I HA -0.270 3.903 4.170 0.006 0.000 0.243 191 I C 2.888 179.075 176.117 0.117 0.000 1.080 191 I CA 1.758 63.186 61.300 0.213 0.000 1.339 191 I CB -0.297 37.798 38.000 0.159 0.000 1.039 191 I HN 0.439 nan 8.210 nan 0.000 0.409 192 S N 0.796 116.520 115.700 0.039 0.000 2.368 192 S HA -0.181 4.292 4.470 0.006 0.000 0.224 192 S C 2.046 176.665 174.600 0.032 0.000 1.029 192 S CA 1.310 59.521 58.200 0.018 0.000 0.988 192 S CB -0.387 62.798 63.200 -0.025 0.000 0.838 192 S HN 0.335 nan 8.310 nan 0.000 0.462 193 L N 1.893 123.130 121.223 0.024 0.000 2.046 193 L HA 0.097 4.440 4.340 0.006 0.000 0.208 193 L C 2.522 179.451 176.870 0.099 0.000 1.077 193 L CA 2.176 57.045 54.840 0.049 0.000 0.747 193 L CB -1.228 40.848 42.059 0.029 0.000 0.896 193 L HN 0.349 nan 8.230 nan 0.000 0.432 194 A N -0.718 122.187 122.820 0.142 0.000 1.898 194 A HA -0.247 4.077 4.320 0.006 0.000 0.216 194 A C 2.453 180.103 177.584 0.110 0.000 1.181 194 A CA 1.940 54.061 52.037 0.139 0.000 0.620 194 A CB -0.588 18.511 19.000 0.165 0.000 0.819 194 A HN 0.493 nan 8.150 nan 0.000 0.442 195 K N -1.023 119.429 120.400 0.087 0.000 2.025 195 K HA -0.111 4.213 4.320 0.006 0.000 0.207 195 K C 2.093 178.761 176.600 0.114 0.000 1.049 195 K CA 1.830 58.161 56.287 0.074 0.000 0.933 195 K CB -0.339 32.185 32.500 0.040 0.000 0.714 195 K HN 0.422 nan 8.250 nan 0.000 0.438 196 T N 0.352 114.959 114.554 0.088 0.000 2.720 196 T HA -0.131 4.222 4.350 0.006 0.000 0.268 196 T C 1.725 176.481 174.700 0.094 0.000 1.037 196 T CA 1.907 64.055 62.100 0.080 0.000 1.144 196 T CB -0.429 68.473 68.868 0.056 0.000 0.864 196 T HN 0.368 nan 8.240 nan 0.000 0.444 197 T N 1.688 116.304 114.554 0.103 0.000 2.652 197 T HA -0.090 4.263 4.350 0.006 0.000 0.267 197 T C 1.547 176.311 174.700 0.107 0.000 1.039 197 T CA 1.276 63.433 62.100 0.095 0.000 1.153 197 T CB -0.596 68.331 68.868 0.098 0.000 0.863 197 T HN 0.379 nan 8.240 nan 0.000 0.428 198 F N 2.202 122.151 119.950 -0.002 0.000 2.095 198 F HA -0.160 4.369 4.527 0.004 0.000 0.298 198 F C 2.011 177.806 175.800 -0.008 0.000 1.104 198 F CA 1.499 59.490 58.000 -0.015 0.000 1.232 198 F CB -0.241 38.745 39.000 -0.023 0.000 0.987 198 F HN 0.059 nan 8.300 nan 0.000 0.475 199 D N 0.280 120.812 120.400 0.221 0.000 2.097 199 D HA -0.168 4.476 4.640 0.006 0.000 0.195 199 D C 2.134 178.443 176.300 0.014 0.000 0.989 199 D CA 1.660 55.736 54.000 0.127 0.000 0.827 199 D CB -0.479 40.403 40.800 0.136 0.000 0.966 199 D HN 0.490 nan 8.370 nan 0.000 0.456 200 E N 0.631 120.841 120.200 0.015 0.000 2.106 200 E HA -0.082 4.272 4.350 0.006 0.000 0.192 200 E C 2.065 178.636 176.600 -0.049 0.000 0.984 200 E CA 0.912 57.310 56.400 -0.004 0.000 0.806 200 E CB -0.020 29.689 29.700 0.014 0.000 0.750 200 E HN 0.188 nan 8.360 nan 0.000 0.458 201 A N 1.136 123.896 122.820 -0.099 0.000 1.930 201 A HA -0.177 4.146 4.320 0.006 0.000 0.217 201 A C 2.125 179.593 177.584 -0.194 0.000 1.175 201 A CA 1.296 53.242 52.037 -0.151 0.000 0.627 201 A CB -0.390 18.495 19.000 -0.193 0.000 0.815 201 A HN 0.178 nan 8.150 nan 0.000 0.443 202 M N 0.681 120.116 119.600 -0.275 0.000 2.073 202 M HA -0.150 4.333 4.480 0.006 0.000 0.258 202 M C 2.067 178.327 176.300 -0.066 0.000 1.070 202 M CA 2.023 57.183 55.300 -0.233 0.000 1.103 202 M CB -0.696 31.755 32.600 -0.248 0.000 1.321 202 M HN 0.368 nan 8.290 nan 0.000 0.405 203 A N -1.478 121.328 122.820 -0.022 0.000 2.178 203 A HA -0.161 4.163 4.320 0.006 0.000 0.218 203 A C 1.741 179.396 177.584 0.117 0.000 1.157 203 A CA 2.097 54.166 52.037 0.053 0.000 0.689 203 A CB -0.931 18.096 19.000 0.045 0.000 0.787 203 A HN 0.694 nan 8.150 nan 0.000 0.465 204 D N -1.514 118.898 120.400 0.020 0.000 2.441 204 D HA 0.174 4.817 4.640 0.006 0.000 0.210 204 D C 1.533 177.754 176.300 -0.132 0.000 1.102 204 D CA -0.121 53.839 54.000 -0.066 0.000 0.840 204 D CB -0.088 40.666 40.800 -0.076 0.000 0.990 204 D HN 0.329 nan 8.370 nan 0.000 0.505 205 L N 0.870 122.069 121.223 -0.040 0.000 2.081 205 L HA -0.224 4.120 4.340 0.006 0.000 0.212 205 L C 2.353 179.259 176.870 0.060 0.000 1.080 205 L CA 1.503 56.345 54.840 0.004 0.000 0.754 205 L CB -0.934 41.150 42.059 0.042 0.000 0.893 205 L HN 0.434 nan 8.230 nan 0.000 0.433 206 H N -0.909 118.198 119.070 0.061 0.000 2.541 206 H HA -0.112 4.447 4.556 0.005 0.000 0.289 206 H C 1.854 177.208 175.328 0.043 0.000 1.054 206 H CA 1.625 57.704 56.048 0.052 0.000 1.250 206 H CB -0.697 29.081 29.762 0.027 0.000 1.369 206 H HN 0.469 nan 8.280 nan 0.000 0.578 207 T N -1.172 113.133 114.554 -0.414 0.000 3.081 207 T HA 0.233 4.586 4.350 0.006 0.000 0.250 207 T C 1.233 175.883 174.700 -0.083 0.000 1.100 207 T CA -0.356 61.587 62.100 -0.261 0.000 1.038 207 T CB -0.041 68.639 68.868 -0.313 0.000 0.962 207 T HN 0.128 nan 8.240 nan 0.000 0.516 213 Y N 3.295 123.583 120.300 -0.020 0.000 2.286 213 Y HA 0.101 4.653 4.550 0.004 0.000 0.293 213 Y C 2.480 178.369 175.900 -0.017 0.000 1.124 213 Y CA 2.256 60.342 58.100 -0.023 0.000 1.178 213 Y CB -0.361 38.088 38.460 -0.019 0.000 1.010 213 Y HN 0.285 nan 8.280 nan 0.000 0.536 214 K N 0.338 120.868 120.400 0.216 0.000 2.057 214 K HA -0.140 4.183 4.320 0.006 0.000 0.206 214 K C 1.585 178.183 176.600 -0.004 0.000 1.050 214 K CA 1.858 58.209 56.287 0.106 0.000 0.935 214 K CB -1.130 31.441 32.500 0.119 0.000 0.715 214 K HN 0.486 nan 8.250 nan 0.000 0.439 215 D N 0.631 121.032 120.400 0.001 0.000 2.092 215 D HA -0.118 4.525 4.640 0.006 0.000 0.193 215 D C 2.224 178.491 176.300 -0.055 0.000 0.994 215 D CA 1.938 55.929 54.000 -0.014 0.000 0.828 215 D CB -0.337 40.463 40.800 0.001 0.000 0.963 215 D HN 0.421 nan 8.370 nan 0.000 0.450 216 S N 0.224 115.863 115.700 -0.103 0.000 2.356 216 S HA -0.152 4.321 4.470 0.006 0.000 0.223 216 S C 2.221 176.719 174.600 -0.171 0.000 1.032 216 S CA 1.912 60.029 58.200 -0.139 0.000 1.005 216 S CB -0.688 62.404 63.200 -0.180 0.000 0.867 216 S HN 0.526 nan 8.310 nan 0.000 0.449 217 T N 1.095 115.498 114.554 -0.251 0.000 2.897 217 T HA -0.036 4.317 4.350 0.006 0.000 0.271 217 T C 1.661 176.303 174.700 -0.096 0.000 1.084 217 T CA 0.878 62.845 62.100 -0.222 0.000 1.123 217 T CB -0.462 68.232 68.868 -0.290 0.000 0.865 217 T HN 0.177 nan 8.240 nan 0.000 0.496 218 L N 1.101 122.284 121.223 -0.066 0.000 2.027 218 L HA 0.243 4.586 4.340 0.006 0.000 0.206 218 L C 2.267 179.126 176.870 -0.018 0.000 1.074 218 L CA 1.265 56.089 54.840 -0.027 0.000 0.745 218 L CB -0.847 41.205 42.059 -0.012 0.000 0.898 218 L HN 0.316 nan 8.230 nan 0.000 0.433 219 I N -1.172 119.385 120.570 -0.023 0.000 2.394 219 I HA -0.295 3.878 4.170 0.006 0.000 0.251 219 I C 2.433 178.558 176.117 0.012 0.000 1.136 219 I CA 1.144 62.439 61.300 -0.009 0.000 1.425 219 I CB -0.272 37.722 38.000 -0.010 0.000 1.079 219 I HN 0.252 nan 8.210 nan 0.000 0.425 220 M N -0.116 119.486 119.600 0.004 0.000 2.108 220 M HA -0.282 4.201 4.480 0.006 0.000 0.261 220 M C 2.423 178.845 176.300 0.203 0.000 1.066 220 M CA 1.843 57.199 55.300 0.093 0.000 1.107 220 M CB -0.514 32.032 32.600 -0.090 0.000 1.356 220 M HN 0.196 nan 8.290 nan 0.000 0.406 221 Q N 1.183 121.041 119.800 0.096 0.000 2.061 221 Q HA -0.145 4.198 4.340 0.006 0.000 0.204 221 Q C 1.759 177.753 176.000 -0.010 0.000 0.984 221 Q CA 1.802 57.639 55.803 0.057 0.000 0.846 221 Q CB -0.414 28.335 28.738 0.018 0.000 0.902 221 Q HN 0.562 nan 8.270 nan 0.000 0.421 222 L N -0.379 120.831 121.223 -0.022 0.000 2.046 222 L HA -0.178 4.165 4.340 0.006 0.000 0.208 222 L C 2.388 179.187 176.870 -0.119 0.000 1.077 222 L CA 0.903 55.700 54.840 -0.071 0.000 0.747 222 L CB -0.552 41.479 42.059 -0.045 0.000 0.896 222 L HN 0.293 nan 8.230 nan 0.000 0.432 223 L N -0.326 120.867 121.223 -0.050 0.000 1.989 223 L HA -0.255 4.088 4.340 0.006 0.000 0.211 223 L C 2.828 179.562 176.870 -0.225 0.000 1.071 223 L CA 1.442 56.230 54.840 -0.087 0.000 0.749 223 L CB -0.551 41.556 42.059 0.080 0.000 0.890 223 L HN 0.215 nan 8.230 nan 0.000 0.431 224 R N 0.477 120.847 120.500 -0.216 0.000 2.083 224 R HA -0.195 4.149 4.340 0.006 0.000 0.237 224 R C 1.908 178.022 176.300 -0.310 0.000 1.137 224 R CA 1.953 57.841 56.100 -0.352 0.000 0.951 224 R CB -0.616 29.484 30.300 -0.334 0.000 0.851 224 R HN 0.299 nan 8.270 nan 0.000 0.434 225 D N 0.128 120.379 120.400 -0.248 0.000 2.126 225 D HA -0.203 4.440 4.640 0.006 0.000 0.190 225 D C 1.517 177.567 176.300 -0.417 0.000 1.001 225 D CA 1.555 55.398 54.000 -0.262 0.000 0.841 225 D CB -0.504 40.178 40.800 -0.196 0.000 0.949 225 D HN 0.304 nan 8.370 nan 0.000 0.446 226 N N 0.298 118.646 118.700 -0.587 0.000 2.106 226 N HA -0.069 4.674 4.740 0.006 0.000 0.188 226 N C 2.167 176.941 175.510 -1.227 0.000 1.029 226 N CA 0.312 52.690 53.050 -1.119 0.000 0.848 226 N CB -0.549 37.085 38.487 -1.421 0.000 1.007 226 N HN 0.226 nan 8.380 nan 0.000 0.423 227 L N 0.657 121.427 121.223 -0.754 0.000 2.013 227 L HA -0.219 4.125 4.340 0.006 0.000 0.212 227 L C 2.190 178.888 176.870 -0.286 0.000 1.073 227 L CA 1.306 55.899 54.840 -0.412 0.000 0.753 227 L CB -0.862 41.027 42.059 -0.285 0.000 0.890 227 L HN 0.189 nan 8.230 nan 0.000 0.432 228 T N -0.024 114.353 114.554 -0.294 0.000 2.684 228 T HA -0.235 4.118 4.350 0.006 0.000 0.267 228 T C 1.920 176.523 174.700 -0.162 0.000 1.036 228 T CA 1.279 63.264 62.100 -0.192 0.000 1.148 228 T CB -0.261 68.500 68.868 -0.178 0.000 0.863 228 T HN 0.229 nan 8.240 nan 0.000 0.436 229 L N -0.565 120.503 121.223 -0.258 0.000 2.046 229 L HA -0.104 4.239 4.340 0.006 0.000 0.208 229 L C 2.168 179.041 176.870 0.006 0.000 1.077 229 L CA 1.437 56.175 54.840 -0.169 0.000 0.747 229 L CB -0.227 41.660 42.059 -0.287 0.000 0.896 229 L HN 0.434 nan 8.230 nan 0.000 0.432 230 W N -0.670 120.530 121.300 -0.167 0.000 2.905 230 W HA 0.130 4.795 4.660 0.008 0.000 0.251 230 W C 1.150 177.660 176.519 -0.016 0.000 1.305 230 W CA -0.040 57.221 57.345 -0.140 0.000 1.465 230 W CB -0.919 28.377 29.460 -0.274 0.000 1.122 230 W HN 0.009 nan 8.180 nan 0.000 0.659 231 T N 0.000 114.643 114.554 0.149 0.000 3.816 231 T HA 0.000 4.353 4.350 0.006 0.000 0.228 231 T CA 0.000 62.156 62.100 0.094 0.000 1.349 231 T CB 0.000 68.904 68.868 0.060 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658