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 2dxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKHIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA EKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 1.156 121.063 119.914 -0.013 0.000 3.234 2 V HA 0.690 4.810 4.120 0.000 0.000 0.280 2 V C -2.575 173.445 176.094 -0.124 0.000 1.580 2 V CA -0.723 61.529 62.300 -0.080 0.000 1.032 2 V CB 2.533 34.232 31.823 -0.206 0.000 1.203 2 V HN 0.469 nan 8.190 nan 0.000 0.459 3 L N 5.327 126.466 121.223 -0.141 0.000 2.356 3 L HA 0.765 5.105 4.340 0.000 0.000 0.277 3 L C -1.722 175.069 176.870 -0.132 0.000 0.996 3 L CA -0.096 54.676 54.840 -0.113 0.000 0.822 3 L CB 1.616 43.628 42.059 -0.079 0.000 1.256 3 L HN 0.665 nan 8.230 nan 0.000 0.413 4 Y N 4.720 125.054 120.300 0.056 0.000 2.352 4 Y HA 0.532 5.082 4.550 0.000 0.000 0.339 4 Y C -0.738 175.169 175.900 0.011 0.000 0.992 4 Y CA -0.234 57.937 58.100 0.117 0.000 1.100 4 Y CB 1.489 39.999 38.460 0.084 0.000 1.192 4 Y HN 0.419 nan 8.280 nan 0.000 0.458 5 F N 4.547 124.667 119.950 0.283 0.000 2.361 5 F HA 0.496 5.023 4.527 0.000 0.000 0.364 5 F C -0.231 175.625 175.800 0.093 0.000 1.120 5 F CA -0.614 57.502 58.000 0.193 0.000 1.102 5 F CB 0.521 39.599 39.000 0.129 0.000 1.183 5 F HN 0.206 nan 8.300 nan 0.000 0.476 6 I N 3.005 123.660 120.570 0.142 0.000 2.389 6 I HA 0.425 4.595 4.170 0.000 0.000 0.288 6 I C 0.552 176.659 176.117 -0.015 0.000 0.999 6 I CA -0.803 60.528 61.300 0.051 0.000 1.129 6 I CB 1.655 39.663 38.000 0.013 0.000 1.288 6 I HN 0.624 nan 8.210 nan 0.000 0.444 7 G N 5.435 114.237 108.800 0.004 0.000 2.467 7 G HA2 0.455 4.415 3.960 0.000 0.000 0.257 7 G HA3 0.455 4.415 3.960 0.000 0.000 0.257 7 G C 0.463 175.361 174.900 -0.003 0.000 1.227 7 G CA -0.401 44.696 45.100 -0.004 0.000 0.835 7 G HN 0.688 nan 8.290 nan 0.000 0.556 8 L N 1.501 122.720 121.223 -0.007 0.000 2.616 8 L HA 0.330 4.670 4.340 0.000 0.000 0.229 8 L C 1.508 178.405 176.870 0.045 0.000 1.110 8 L CA 0.650 55.502 54.840 0.021 0.000 0.884 8 L CB -0.540 41.544 42.059 0.041 0.000 1.115 8 L HN 0.973 nan 8.230 nan 0.000 0.481 9 G N -0.070 108.760 108.800 0.051 0.000 2.610 9 G HA2 -0.233 3.727 3.960 0.000 0.000 0.304 9 G HA3 -0.233 3.727 3.960 0.000 0.000 0.304 9 G C 0.172 175.122 174.900 0.084 0.000 1.309 9 G CA -0.306 44.835 45.100 0.068 0.000 0.906 9 G HN -0.011 nan 8.290 nan 0.000 0.521 10 L N -1.575 119.708 121.223 0.100 0.000 2.072 10 L HA 0.140 4.480 4.340 0.000 0.000 0.205 10 L C 2.286 179.271 176.870 0.192 0.000 1.079 10 L CA 2.166 57.082 54.840 0.127 0.000 0.752 10 L CB -0.221 41.904 42.059 0.111 0.000 0.906 10 L HN 0.618 nan 8.230 nan 0.000 0.436 11 Y N -0.370 119.943 120.300 0.022 0.000 2.784 11 Y HA 0.119 4.669 4.550 0.000 0.000 0.267 11 Y C 0.064 175.968 175.900 0.007 0.000 1.117 11 Y CA -0.431 57.676 58.100 0.012 0.000 1.231 11 Y CB 0.582 39.048 38.460 0.010 0.000 1.441 11 Y HN 0.305 nan 8.280 nan 0.000 0.469 12 D N -0.970 119.431 120.400 0.002 0.000 2.614 12 D HA 0.136 4.776 4.640 0.000 0.000 0.264 12 D C 0.713 177.005 176.300 -0.014 0.000 1.092 12 D CA -0.154 53.785 54.000 -0.101 0.000 1.071 12 D CB 0.207 40.959 40.800 -0.079 0.000 1.443 12 D HN 0.076 nan 8.370 nan 0.000 0.528 13 E N 0.442 120.625 120.200 -0.030 0.000 2.267 13 E HA -0.242 4.108 4.350 0.000 0.000 0.197 13 E C 0.980 177.588 176.600 0.013 0.000 0.998 13 E CA 0.971 57.369 56.400 -0.003 0.000 0.830 13 E CB -0.255 29.436 29.700 -0.016 0.000 0.751 13 E HN 0.512 nan 8.360 nan 0.000 0.491 14 R N 0.416 120.929 120.500 0.022 0.000 2.310 14 R HA 0.050 4.391 4.340 0.000 0.000 0.202 14 R C 0.611 176.935 176.300 0.039 0.000 0.933 14 R CA 0.450 56.566 56.100 0.028 0.000 1.054 14 R CB 0.212 30.532 30.300 0.032 0.000 0.985 14 R HN 0.124 nan 8.270 nan 0.000 0.489 15 D N 0.834 121.264 120.400 0.050 0.000 2.349 15 D HA 0.001 4.641 4.640 0.000 0.000 0.224 15 D C 0.730 177.058 176.300 0.046 0.000 1.029 15 D CA 0.257 54.291 54.000 0.057 0.000 0.879 15 D CB 0.287 41.134 40.800 0.079 0.000 0.906 15 D HN 0.233 nan 8.370 nan 0.000 0.528 16 I N 1.806 122.397 120.570 0.035 0.000 2.754 16 I HA -0.044 4.126 4.170 0.000 0.000 0.285 16 I C 0.737 176.868 176.117 0.024 0.000 1.166 16 I CA -0.146 61.170 61.300 0.026 0.000 1.417 16 I CB 0.829 38.837 38.000 0.013 0.000 1.382 16 I HN -0.062 nan 8.210 nan 0.000 0.588 17 T N 3.366 117.934 114.554 0.025 0.000 2.868 17 T HA 0.154 4.504 4.350 0.000 0.000 0.292 17 T C 1.227 175.931 174.700 0.007 0.000 1.028 17 T CA -0.823 61.292 62.100 0.024 0.000 1.059 17 T CB 1.542 70.432 68.868 0.037 0.000 0.991 17 T HN 0.440 nan 8.240 nan 0.000 0.531 18 V N 1.854 121.772 119.914 0.006 0.000 2.332 18 V HA -0.177 3.943 4.120 0.000 0.000 0.248 18 V C 2.835 178.918 176.094 -0.017 0.000 1.055 18 V CA 2.321 64.618 62.300 -0.005 0.000 1.038 18 V CB -0.947 30.876 31.823 -0.001 0.000 0.651 18 V HN 1.052 nan 8.190 nan 0.000 0.450 19 K N 0.310 120.702 120.400 -0.012 0.000 2.032 19 K HA -0.176 4.144 4.320 0.000 0.000 0.209 19 K C 2.161 178.725 176.600 -0.060 0.000 1.048 19 K CA 1.888 58.158 56.287 -0.028 0.000 0.927 19 K CB -0.670 31.829 32.500 -0.003 0.000 0.712 19 K HN 0.478 nan 8.250 nan 0.000 0.441 20 G N 1.456 110.231 108.800 -0.042 0.000 2.422 20 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 20 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 20 G C 1.408 176.262 174.900 -0.077 0.000 1.146 20 G CA 0.798 45.860 45.100 -0.063 0.000 0.769 20 G HN 0.314 nan 8.290 nan 0.000 0.547 21 L N 0.598 121.790 121.223 -0.051 0.000 2.005 21 L HA 0.051 4.391 4.340 0.000 0.000 0.207 21 L C 2.543 179.373 176.870 -0.067 0.000 1.072 21 L CA 1.887 56.698 54.840 -0.048 0.000 0.744 21 L CB -0.520 41.522 42.059 -0.028 0.000 0.895 21 L HN 0.081 nan 8.230 nan 0.000 0.433 22 E N -0.122 120.037 120.200 -0.069 0.000 2.153 22 E HA -0.190 4.160 4.350 0.000 0.000 0.194 22 E C 2.338 178.868 176.600 -0.117 0.000 0.988 22 E CA 1.593 57.948 56.400 -0.076 0.000 0.811 22 E CB -0.246 29.416 29.700 -0.062 0.000 0.746 22 E HN 0.608 nan 8.360 nan 0.000 0.466 23 I N 0.511 120.975 120.570 -0.176 0.000 2.333 23 I HA -0.158 4.012 4.170 0.000 0.000 0.246 23 I C 2.407 178.372 176.117 -0.253 0.000 1.106 23 I CA 0.765 61.885 61.300 -0.299 0.000 1.411 23 I CB -0.274 37.404 38.000 -0.536 0.000 1.082 23 I HN -0.021 nan 8.210 nan 0.000 0.420 24 A N 0.971 123.681 122.820 -0.182 0.000 1.908 24 A HA -0.239 4.081 4.320 0.000 0.000 0.218 24 A C 2.263 179.801 177.584 -0.076 0.000 1.181 24 A CA 1.655 53.627 52.037 -0.108 0.000 0.627 24 A CB -0.492 18.466 19.000 -0.070 0.000 0.818 24 A HN 0.307 nan 8.150 nan 0.000 0.445 25 K N -0.606 119.749 120.400 -0.075 0.000 2.211 25 K HA -0.105 4.215 4.320 0.000 0.000 0.204 25 K C 1.161 177.726 176.600 -0.058 0.000 1.047 25 K CA 1.210 57.462 56.287 -0.057 0.000 0.935 25 K CB -0.014 32.456 32.500 -0.051 0.000 0.728 25 K HN 0.213 nan 8.250 nan 0.000 0.452 26 K N -0.051 120.307 120.400 -0.069 0.000 2.374 26 K HA 0.105 4.425 4.320 0.000 0.000 0.196 26 K C 0.393 176.967 176.600 -0.043 0.000 1.023 26 K CA 0.036 56.289 56.287 -0.057 0.000 1.103 26 K CB 0.027 32.493 32.500 -0.057 0.000 0.848 26 K HN 0.067 nan 8.250 nan 0.000 0.528 27 C N 2.053 121.330 119.300 -0.038 0.000 2.604 27 C HA 0.116 4.576 4.460 0.000 0.000 0.396 27 C C 1.840 176.795 174.990 -0.058 0.000 1.282 27 C CA -0.532 58.489 59.018 0.004 0.000 2.292 27 C CB 0.518 28.291 27.740 0.054 0.000 2.633 27 C HN 0.474 nan 8.230 nan 0.000 0.620 28 D N -0.312 120.037 120.400 -0.086 0.000 2.183 28 D HA 0.025 4.665 4.640 0.000 0.000 0.205 28 D C -0.344 175.611 176.300 -0.576 0.000 0.962 28 D CA 1.627 55.436 54.000 -0.317 0.000 0.849 28 D CB 0.134 40.746 40.800 -0.312 0.000 0.978 28 D HN 0.602 nan 8.370 nan 0.000 0.488 29 Y N -0.395 119.923 120.300 0.030 0.000 2.442 29 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 29 Y C -0.368 175.521 175.900 -0.019 0.000 0.976 29 Y CA -0.982 57.104 58.100 -0.025 0.000 1.040 29 Y CB 2.355 40.835 38.460 0.034 0.000 1.228 29 Y HN -0.412 nan 8.280 nan 0.000 0.451 30 V N 4.643 124.548 119.914 -0.015 0.000 2.483 30 V HA 0.484 4.604 4.120 0.000 0.000 0.297 30 V C -0.871 175.123 176.094 -0.167 0.000 1.027 30 V CA -0.979 61.317 62.300 -0.007 0.000 0.855 30 V CB 0.895 32.702 31.823 -0.027 0.000 0.995 30 V HN 0.524 nan 8.190 nan 0.000 0.424 31 F N 2.227 122.233 119.950 0.093 0.000 2.557 31 F HA 0.960 5.487 4.527 0.000 0.000 0.336 31 F C 0.477 176.324 175.800 0.078 0.000 1.058 31 F CA -0.500 57.575 58.000 0.125 0.000 0.988 31 F CB 2.074 41.198 39.000 0.207 0.000 1.275 31 F HN 0.644 nan 8.300 nan 0.000 0.488 32 A N 0.874 123.843 122.820 0.249 0.000 2.586 32 A HA 0.698 5.018 4.320 0.000 0.000 0.291 32 A C -1.831 175.640 177.584 -0.189 0.000 1.062 32 A CA -0.871 51.032 52.037 -0.223 0.000 0.666 32 A CB 1.667 20.482 19.000 -0.310 0.000 1.281 32 A HN 0.739 nan 8.150 nan 0.000 0.421 33 E N -0.681 119.154 120.200 -0.609 0.000 2.293 33 E HA 0.766 5.116 4.350 0.000 0.000 0.270 33 E C -1.498 174.653 176.600 -0.749 0.000 0.879 33 E CA -0.543 55.656 56.400 -0.336 0.000 0.756 33 E CB 1.293 30.901 29.700 -0.154 0.000 1.208 33 E HN 0.371 nan 8.360 nan 0.000 0.428 34 F N 1.824 121.769 119.950 -0.009 0.000 2.790 34 F HA 0.237 4.764 4.527 0.000 0.000 0.371 34 F C -0.273 175.576 175.800 0.081 0.000 1.293 34 F CA -0.630 57.364 58.000 -0.010 0.000 1.205 34 F CB 0.305 39.325 39.000 0.033 0.000 1.047 34 F HN 0.612 nan 8.300 nan 0.000 0.510 35 Y N -2.708 117.711 120.300 0.199 0.000 2.462 35 Y HA 0.183 4.733 4.550 0.000 0.000 0.253 35 Y C 1.926 177.909 175.900 0.139 0.000 1.095 35 Y CA 0.539 58.745 58.100 0.178 0.000 1.283 35 Y CB -1.104 37.445 38.460 0.148 0.000 1.138 35 Y HN 0.044 nan 8.280 nan 0.000 0.522 36 T N -2.623 111.812 114.554 -0.197 0.000 3.023 36 T HA 0.215 4.565 4.350 0.000 0.000 0.266 36 T C 0.772 175.481 174.700 0.015 0.000 1.093 36 T CA 0.712 62.761 62.100 -0.086 0.000 1.129 36 T CB -0.166 68.559 68.868 -0.238 0.000 0.899 36 T HN 0.267 nan 8.240 nan 0.000 0.491 37 S N -0.732 115.000 115.700 0.053 0.000 2.672 37 S HA 0.628 5.098 4.470 0.000 0.000 0.271 37 S C -2.486 172.183 174.600 0.115 0.000 1.171 37 S CA -0.959 57.297 58.200 0.092 0.000 0.817 37 S CB 1.348 64.586 63.200 0.062 0.000 1.150 37 S HN 0.373 nan 8.310 nan 0.000 0.478 38 L N 2.380 123.635 121.223 0.053 0.000 2.349 38 L HA 0.675 5.015 4.340 0.000 0.000 0.278 38 L C -1.026 175.822 176.870 -0.035 0.000 0.996 38 L CA -0.151 54.658 54.840 -0.051 0.000 0.825 38 L CB 1.244 43.096 42.059 -0.345 0.000 1.243 38 L HN 0.774 nan 8.230 nan 0.000 0.412 39 M N 5.558 125.135 119.600 -0.038 0.000 2.289 39 M HA 0.329 4.809 4.480 0.000 0.000 0.354 39 M C 1.090 177.264 176.300 -0.210 0.000 1.210 39 M CA -0.323 54.934 55.300 -0.072 0.000 1.174 39 M CB 1.333 33.912 32.600 -0.035 0.000 1.297 39 M HN 0.837 nan 8.290 nan 0.000 0.423 40 A N 1.874 124.572 122.820 -0.204 0.000 2.216 40 A HA 0.118 4.438 4.320 0.000 0.000 0.214 40 A C 1.668 178.936 177.584 -0.526 0.000 1.160 40 A CA 1.316 53.210 52.037 -0.239 0.000 0.725 40 A CB -0.392 18.618 19.000 0.016 0.000 0.784 40 A HN 0.904 nan 8.150 nan 0.000 0.472 41 G N -2.124 105.999 108.800 -1.128 0.000 3.393 41 G HA2 0.410 4.370 3.960 0.000 0.000 0.255 41 G HA3 0.410 4.370 3.960 0.000 0.000 0.255 41 G C 0.242 174.829 174.900 -0.521 0.000 1.097 41 G CA 0.836 45.218 45.100 -1.197 0.000 0.780 41 G HN 0.423 nan 8.290 nan 0.000 0.540 42 T N -0.627 113.707 114.554 -0.366 0.000 2.647 42 T HA 0.674 5.024 4.350 0.000 0.000 0.295 42 T C -0.875 173.702 174.700 -0.206 0.000 1.126 42 T CA 0.382 62.345 62.100 -0.228 0.000 1.040 42 T CB 1.542 70.300 68.868 -0.183 0.000 1.472 42 T HN 0.355 nan 8.240 nan 0.000 0.500 43 T N -0.178 114.269 114.554 -0.179 0.000 2.841 43 T HA 0.522 4.872 4.350 0.000 0.000 0.296 43 T C 0.800 175.376 174.700 -0.207 0.000 1.166 43 T CA -0.582 61.404 62.100 -0.191 0.000 1.007 43 T CB 1.139 69.931 68.868 -0.126 0.000 1.253 43 T HN 0.427 nan 8.240 nan 0.000 0.511 44 L N 1.869 122.950 121.223 -0.237 0.000 2.042 44 L HA 0.192 4.532 4.340 0.000 0.000 0.210 44 L C 2.534 179.348 176.870 -0.093 0.000 1.076 44 L CA 2.827 57.548 54.840 -0.198 0.000 0.749 44 L CB -1.281 40.680 42.059 -0.163 0.000 0.893 44 L HN 1.002 nan 8.230 nan 0.000 0.432 45 G N -0.827 107.929 108.800 -0.073 0.000 2.446 45 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 45 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 45 G C 1.754 176.632 174.900 -0.037 0.000 1.168 45 G CA 0.898 45.974 45.100 -0.039 0.000 0.771 45 G HN 0.415 nan 8.290 nan 0.000 0.551 46 R N -0.189 120.280 120.500 -0.053 0.000 2.096 46 R HA 0.077 4.417 4.340 0.000 0.000 0.235 46 R C 2.591 178.870 176.300 -0.034 0.000 1.127 46 R CA 1.012 57.086 56.100 -0.043 0.000 0.968 46 R CB -0.344 29.922 30.300 -0.056 0.000 0.861 46 R HN 0.402 nan 8.270 nan 0.000 0.440 47 I N 0.765 121.312 120.570 -0.039 0.000 2.252 47 I HA -0.269 3.901 4.170 0.000 0.000 0.245 47 I C 2.425 178.539 176.117 -0.005 0.000 1.102 47 I CA 1.326 62.619 61.300 -0.011 0.000 1.385 47 I CB -0.316 37.695 38.000 0.018 0.000 1.064 47 I HN 0.216 nan 8.210 nan 0.000 0.414 48 Q N 0.737 120.531 119.800 -0.010 0.000 2.096 48 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 48 Q C 2.266 178.264 176.000 -0.004 0.000 0.982 48 Q CA 1.655 57.454 55.803 -0.006 0.000 0.850 48 Q CB -0.155 28.584 28.738 0.001 0.000 0.901 48 Q HN 0.403 nan 8.270 nan 0.000 0.422 49 K N 0.566 120.961 120.400 -0.007 0.000 2.057 49 K HA -0.193 4.128 4.320 0.000 0.000 0.207 49 K C 2.076 178.670 176.600 -0.009 0.000 1.049 49 K CA 0.917 57.200 56.287 -0.007 0.000 0.931 49 K CB -0.110 32.384 32.500 -0.010 0.000 0.714 49 K HN 0.088 nan 8.250 nan 0.000 0.440 50 L N 1.870 123.087 121.223 -0.010 0.000 2.017 50 L HA -0.125 4.215 4.340 0.000 0.000 0.208 50 L C 2.043 178.905 176.870 -0.013 0.000 1.073 50 L CA 1.643 56.477 54.840 -0.011 0.000 0.745 50 L CB -0.338 41.716 42.059 -0.009 0.000 0.894 50 L HN 0.403 nan 8.230 nan 0.000 0.432 51 I N -3.811 116.750 120.570 -0.013 0.000 3.251 51 I HA 0.307 4.477 4.170 0.000 0.000 0.277 51 I C 1.449 177.553 176.117 -0.021 0.000 1.268 51 I CA 0.565 61.853 61.300 -0.020 0.000 1.449 51 I CB -0.924 37.063 38.000 -0.021 0.000 1.083 51 I HN 0.346 nan 8.210 nan 0.000 0.464 52 G N 2.146 110.937 108.800 -0.014 0.000 2.246 52 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 52 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 52 G C -0.105 174.788 174.900 -0.011 0.000 1.055 52 G CA 0.249 45.342 45.100 -0.012 0.000 0.851 52 G HN 0.569 nan 8.290 nan 0.000 0.500 53 K N -0.986 119.411 120.400 -0.005 0.000 2.536 53 K HA 0.362 4.682 4.320 0.000 0.000 0.269 53 K C -0.709 175.909 176.600 0.030 0.000 0.965 53 K CA -1.122 55.167 56.287 0.003 0.000 0.860 53 K CB 1.706 34.192 32.500 -0.023 0.000 1.423 53 K HN 0.286 nan 8.250 nan 0.000 0.438 54 H N 1.605 120.653 119.070 -0.037 0.000 2.683 54 H HA 0.324 4.880 4.556 0.000 0.000 0.339 54 H C -0.688 174.616 175.328 -0.040 0.000 1.081 54 H CA 0.209 56.239 56.048 -0.030 0.000 1.432 54 H CB 0.325 30.069 29.762 -0.031 0.000 1.462 54 H HN 0.379 nan 8.280 nan 0.000 0.557 55 I N 5.894 126.075 120.570 -0.647 0.000 2.362 55 I HA 0.257 4.427 4.170 0.000 0.000 0.289 55 I C 0.063 175.831 176.117 -0.582 0.000 0.994 55 I CA -0.765 60.263 61.300 -0.453 0.000 1.158 55 I CB 1.310 39.223 38.000 -0.145 0.000 1.315 55 I HN 0.534 nan 8.210 nan 0.000 0.451 56 R N 6.306 126.553 120.500 -0.423 0.000 2.202 56 R HA 0.478 4.818 4.340 0.000 0.000 0.334 56 R C -1.215 175.118 176.300 0.055 0.000 1.036 56 R CA -0.445 55.538 56.100 -0.195 0.000 0.878 56 R CB 0.953 31.112 30.300 -0.235 0.000 1.067 56 R HN 0.447 nan 8.270 nan 0.000 0.457 57 V N 6.953 126.940 119.914 0.123 0.000 2.498 57 V HA 0.231 4.351 4.120 0.000 0.000 0.279 57 V C 0.349 176.600 176.094 0.262 0.000 1.048 57 V CA -0.375 62.064 62.300 0.231 0.000 0.967 57 V CB 1.177 33.159 31.823 0.265 0.000 0.988 57 V HN 0.666 nan 8.190 nan 0.000 0.473 58 L N 4.420 125.834 121.223 0.320 0.000 2.331 58 L HA 0.596 4.936 4.340 0.000 0.000 0.275 58 L C 0.586 177.663 176.870 0.345 0.000 1.022 58 L CA -0.325 54.707 54.840 0.321 0.000 0.812 58 L CB 2.098 44.378 42.059 0.369 0.000 1.257 58 L HN 0.783 nan 8.230 nan 0.000 0.435 59 S N 1.316 117.160 115.700 0.240 0.000 2.681 59 S HA 0.303 4.773 4.470 0.000 0.000 0.270 59 S C 0.949 175.557 174.600 0.013 0.000 1.209 59 S CA -0.616 57.676 58.200 0.152 0.000 0.988 59 S CB 1.506 64.743 63.200 0.062 0.000 1.006 59 S HN 0.733 nan 8.310 nan 0.000 0.558 60 R N 0.427 120.659 120.500 -0.447 0.000 2.091 60 R HA -0.164 4.176 4.340 0.000 0.000 0.238 60 R C 2.233 178.400 176.300 -0.221 0.000 1.136 60 R CA 1.950 57.580 56.100 -0.783 0.000 0.959 60 R CB -0.483 29.260 30.300 -0.928 0.000 0.856 60 R HN 0.932 nan 8.270 nan 0.000 0.437 61 E N 0.042 120.165 120.200 -0.129 0.000 2.072 61 E HA -0.194 4.156 4.350 0.000 0.000 0.191 61 E C 1.225 177.829 176.600 0.007 0.000 0.985 61 E CA 1.527 57.898 56.400 -0.049 0.000 0.801 61 E CB 0.014 29.692 29.700 -0.037 0.000 0.750 61 E HN 0.348 nan 8.360 nan 0.000 0.452 62 D N 0.186 120.609 120.400 0.038 0.000 2.116 62 D HA -0.169 4.471 4.640 0.000 0.000 0.193 62 D C 2.054 178.415 176.300 0.101 0.000 0.998 62 D CA 1.281 55.323 54.000 0.069 0.000 0.836 62 D CB -0.255 40.610 40.800 0.109 0.000 0.951 62 D HN 0.127 nan 8.370 nan 0.000 0.449 63 V N 1.368 121.381 119.914 0.164 0.000 2.239 63 V HA -0.198 3.922 4.120 0.000 0.000 0.242 63 V C 2.346 178.520 176.094 0.133 0.000 1.038 63 V CA 1.691 64.122 62.300 0.219 0.000 1.002 63 V CB -0.564 31.461 31.823 0.336 0.000 0.641 63 V HN 0.179 nan 8.190 nan 0.000 0.449 64 E N 0.110 120.366 120.200 0.092 0.000 2.118 64 E HA -0.187 4.163 4.350 0.000 0.000 0.195 64 E C 2.096 178.714 176.600 0.030 0.000 0.992 64 E CA 1.352 57.780 56.400 0.045 0.000 0.804 64 E CB -0.144 29.567 29.700 0.017 0.000 0.741 64 E HN 0.522 nan 8.360 nan 0.000 0.458 65 L N -0.556 120.683 121.223 0.027 0.000 2.357 65 L HA 0.077 4.417 4.340 0.000 0.000 0.211 65 L C 0.929 177.811 176.870 0.021 0.000 1.075 65 L CA 0.576 55.424 54.840 0.015 0.000 0.830 65 L CB 0.095 42.154 42.059 0.000 0.000 0.996 65 L HN -0.009 nan 8.230 nan 0.000 0.467 66 N N -1.196 117.523 118.700 0.031 0.000 2.299 66 N HA 0.076 4.816 4.740 0.000 0.000 0.246 66 N C 0.882 176.385 175.510 -0.011 0.000 1.254 66 N CA -0.210 52.843 53.050 0.005 0.000 0.879 66 N CB 0.476 38.953 38.487 -0.016 0.000 1.214 66 N HN 0.000 nan 8.380 nan 0.000 0.510 67 F N 2.921 122.790 119.950 -0.135 0.000 2.126 67 F HA -0.198 4.329 4.527 0.000 0.000 0.299 67 F C 2.503 178.168 175.800 -0.225 0.000 1.096 67 F CA 1.562 59.425 58.000 -0.227 0.000 1.255 67 F CB 0.244 39.105 39.000 -0.232 0.000 0.997 67 F HN 0.181 nan 8.300 nan 0.000 0.479 68 E N -0.472 119.709 120.200 -0.032 0.000 2.478 68 E HA -0.164 4.186 4.350 0.000 0.000 0.198 68 E C 0.959 177.466 176.600 -0.155 0.000 1.046 68 E CA 1.299 57.638 56.400 -0.101 0.000 0.870 68 E CB -0.947 28.746 29.700 -0.013 0.000 0.818 68 E HN 0.608 nan 8.360 nan 0.000 0.527 69 N N -0.085 118.519 118.700 -0.160 0.000 2.407 69 N HA 0.233 4.973 4.740 0.000 0.000 0.182 69 N C 1.726 177.124 175.510 -0.187 0.000 1.079 69 N CA 0.049 53.016 53.050 -0.138 0.000 0.882 69 N CB 0.492 38.929 38.487 -0.083 0.000 1.106 69 N HN 0.065 nan 8.380 nan 0.000 0.461 70 I N -0.312 120.091 120.570 -0.278 0.000 2.947 70 I HA 0.005 4.175 4.170 0.000 0.000 0.263 70 I C 1.576 177.346 176.117 -0.580 0.000 1.130 70 I CA 0.524 61.633 61.300 -0.319 0.000 1.448 70 I CB 0.212 38.054 38.000 -0.263 0.000 1.222 70 I HN -0.079 nan 8.210 nan 0.000 0.453 71 V N 0.917 120.266 119.914 -0.941 0.000 2.403 71 V HA -0.056 4.064 4.120 0.000 0.000 0.239 71 V C 2.292 177.942 176.094 -0.740 0.000 1.041 71 V CA 0.844 62.400 62.300 -1.241 0.000 1.051 71 V CB -0.381 30.285 31.823 -1.929 0.000 0.704 71 V HN 0.260 nan 8.190 nan 0.000 0.472 72 L N 0.279 121.104 121.223 -0.663 0.000 2.081 72 L HA -0.167 4.173 4.340 0.000 0.000 0.212 72 L C -0.093 176.646 176.870 -0.217 0.000 1.080 72 L CA 1.851 56.481 54.840 -0.349 0.000 0.754 72 L CB -1.953 39.967 42.059 -0.233 0.000 0.893 72 L HN 0.367 nan 8.230 nan 0.000 0.433 73 P HA -0.172 nan 4.420 nan 0.000 0.216 73 P C 1.925 179.162 177.300 -0.107 0.000 1.150 73 P CA 1.326 64.345 63.100 -0.135 0.000 0.837 73 P CB 0.101 31.721 31.700 -0.134 0.000 0.786 74 L N -1.344 119.800 121.223 -0.131 0.000 2.156 74 L HA -0.048 4.292 4.340 0.000 0.000 0.208 74 L C 2.291 179.169 176.870 0.014 0.000 1.095 74 L CA 1.094 55.894 54.840 -0.067 0.000 0.770 74 L CB -0.978 41.010 42.059 -0.118 0.000 0.914 74 L HN -0.067 nan 8.230 nan 0.000 0.439 75 A N -0.118 122.680 122.820 -0.038 0.000 2.172 75 A HA -0.140 4.180 4.320 0.000 0.000 0.216 75 A C 2.174 179.756 177.584 -0.004 0.000 1.154 75 A CA 1.049 53.079 52.037 -0.011 0.000 0.701 75 A CB -0.280 18.678 19.000 -0.070 0.000 0.789 75 A HN 0.331 nan 8.150 nan 0.000 0.465 76 K N -0.584 119.808 120.400 -0.014 0.000 2.228 76 K HA -0.016 4.304 4.320 0.000 0.000 0.202 76 K C 0.523 177.132 176.600 0.015 0.000 1.051 76 K CA 1.003 57.287 56.287 -0.006 0.000 0.960 76 K CB 0.176 32.665 32.500 -0.018 0.000 0.743 76 K HN 0.321 nan 8.250 nan 0.000 0.458 77 E N -0.058 120.162 120.200 0.033 0.000 2.676 77 E HA 0.187 4.537 4.350 0.000 0.000 0.222 77 E C -0.427 176.219 176.600 0.077 0.000 0.968 77 E CA 0.027 56.455 56.400 0.048 0.000 1.090 77 E CB 0.646 30.374 29.700 0.045 0.000 1.066 77 E HN 0.203 nan 8.360 nan 0.000 0.496 78 N N 0.609 119.368 118.700 0.099 0.000 2.732 78 N HA 0.214 4.954 4.740 0.000 0.000 0.259 78 N C -1.302 174.278 175.510 0.117 0.000 1.402 78 N CA -0.569 52.560 53.050 0.131 0.000 0.829 78 N CB 1.526 40.175 38.487 0.270 0.000 1.495 78 N HN -0.207 nan 8.380 nan 0.000 0.511 79 D N 0.657 121.124 120.400 0.111 0.000 2.313 79 D HA 0.404 5.044 4.640 0.000 0.000 0.239 79 D C -0.627 175.784 176.300 0.185 0.000 1.142 79 D CA 0.079 54.160 54.000 0.136 0.000 0.847 79 D CB 1.110 41.997 40.800 0.145 0.000 1.082 79 D HN 0.052 nan 8.370 nan 0.000 0.480 80 V N 1.504 121.538 119.914 0.200 0.000 2.769 80 V HA 0.858 4.978 4.120 0.000 0.000 0.312 80 V C -0.007 176.245 176.094 0.264 0.000 1.061 80 V CA -0.923 61.528 62.300 0.251 0.000 0.931 80 V CB 1.860 33.818 31.823 0.225 0.000 1.010 80 V HN 0.618 nan 8.190 nan 0.000 0.433 81 A N 3.269 126.256 122.820 0.278 0.000 2.374 81 A HA 0.901 5.221 4.320 0.000 0.000 0.317 81 A C -1.498 176.255 177.584 0.282 0.000 1.094 81 A CA -0.430 51.755 52.037 0.247 0.000 0.765 81 A CB 1.477 20.574 19.000 0.163 0.000 1.268 81 A HN 0.808 nan 8.150 nan 0.000 0.438 82 F N 2.837 122.776 119.950 -0.018 0.000 2.496 82 F HA 0.622 5.149 4.527 0.000 0.000 0.341 82 F C -1.148 174.614 175.800 -0.064 0.000 1.134 82 F CA -1.202 56.768 58.000 -0.049 0.000 0.968 82 F CB 0.921 39.788 39.000 -0.221 0.000 1.205 82 F HN 0.468 nan 8.300 nan 0.000 0.436 83 L N 5.169 126.123 121.223 -0.448 0.000 2.343 83 L HA 0.759 5.099 4.340 0.000 0.000 0.275 83 L C 0.167 176.551 176.870 -0.810 0.000 1.056 83 L CA -0.653 53.904 54.840 -0.472 0.000 0.804 83 L CB 1.786 43.687 42.059 -0.264 0.000 1.203 83 L HN 0.734 nan 8.230 nan 0.000 0.440 84 T N -0.373 113.851 114.554 -0.551 0.000 2.868 84 T HA 0.571 4.921 4.350 0.000 0.000 0.306 84 T C -2.937 171.604 174.700 -0.264 0.000 1.224 84 T CA -2.055 59.731 62.100 -0.523 0.000 1.012 84 T CB 2.299 70.947 68.868 -0.366 0.000 1.221 84 T HN 0.165 nan 8.240 nan 0.000 0.499 85 P HA 0.455 nan 4.420 nan 0.000 0.272 85 P C 1.197 178.495 177.300 -0.004 0.000 1.230 85 P CA 1.278 64.365 63.100 -0.021 0.000 0.788 85 P CB 0.138 31.861 31.700 0.039 0.000 0.949 86 G N 1.615 110.439 108.800 0.040 0.000 2.614 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.303 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.303 86 G C -0.434 174.499 174.900 0.054 0.000 1.270 86 G CA 0.185 45.320 45.100 0.058 0.000 0.988 86 G HN 0.674 nan 8.290 nan 0.000 0.551 87 D N 1.798 122.241 120.400 0.072 0.000 2.198 87 D HA 0.378 5.018 4.640 0.000 0.000 0.245 87 D C -0.557 175.782 176.300 0.066 0.000 1.079 87 D CA -1.335 52.721 54.000 0.094 0.000 0.854 87 D CB 1.782 42.667 40.800 0.141 0.000 1.148 87 D HN 0.101 nan 8.370 nan 0.000 0.456 88 P HA -0.093 nan 4.420 nan 0.000 0.221 88 P C 1.079 178.455 177.300 0.126 0.000 1.145 88 P CA 0.798 63.967 63.100 0.116 0.000 0.795 88 P CB 0.414 32.196 31.700 0.137 0.000 0.775 89 L N -1.149 120.101 121.223 0.046 0.000 2.857 89 L HA 0.228 4.568 4.340 0.000 0.000 0.249 89 L C 0.271 177.102 176.870 -0.065 0.000 1.172 89 L CA -0.300 54.529 54.840 -0.018 0.000 0.980 89 L CB 0.780 42.820 42.059 -0.032 0.000 1.299 89 L HN -0.302 nan 8.230 nan 0.000 0.535 90 V N 1.125 121.000 119.914 -0.065 0.000 2.370 90 V HA 0.506 4.626 4.120 0.000 0.000 0.283 90 V C 1.000 176.958 176.094 -0.227 0.000 1.023 90 V CA -0.197 62.023 62.300 -0.133 0.000 0.857 90 V CB 1.114 32.906 31.823 -0.051 0.000 0.985 90 V HN 0.383 nan 8.190 nan 0.000 0.443 91 A N 3.651 126.267 122.820 -0.340 0.000 2.832 91 A HA -0.150 4.170 4.320 0.000 0.000 0.280 91 A C 0.655 178.018 177.584 -0.368 0.000 1.464 91 A CA 1.337 53.076 52.037 -0.497 0.000 0.804 91 A CB -2.078 16.358 19.000 -0.940 0.000 1.020 91 A HN 1.486 nan 8.150 nan 0.000 0.563 92 T N -4.603 109.766 114.554 -0.309 0.000 2.864 92 T HA 0.723 5.073 4.350 0.000 0.000 0.289 92 T C 0.488 174.999 174.700 -0.314 0.000 1.082 92 T CA 0.456 62.329 62.100 -0.379 0.000 1.009 92 T CB 1.654 70.180 68.868 -0.569 0.000 1.234 92 T HN 1.377 nan 8.240 nan 0.000 0.526 93 T N -1.659 112.689 114.554 -0.344 0.000 3.214 93 T HA 0.212 4.562 4.350 0.000 0.000 0.264 93 T C 0.784 175.416 174.700 -0.114 0.000 1.012 93 T CA -0.295 61.694 62.100 -0.185 0.000 0.901 93 T CB -0.558 68.242 68.868 -0.113 0.000 1.070 93 T HN 0.673 nan 8.240 nan 0.000 0.561 94 H N 1.376 120.392 119.070 -0.090 0.000 2.521 94 H HA 0.302 4.858 4.556 0.000 0.000 0.286 94 H C 2.441 177.618 175.328 -0.253 0.000 1.034 94 H CA 0.650 56.627 56.048 -0.119 0.000 1.278 94 H CB -0.516 29.240 29.762 -0.009 0.000 1.386 94 H HN 0.606 nan 8.280 nan 0.000 0.567 95 A N 1.116 123.864 122.820 -0.120 0.000 1.908 95 A HA -0.207 4.113 4.320 0.000 0.000 0.218 95 A C 2.349 179.822 177.584 -0.185 0.000 1.181 95 A CA 1.719 53.637 52.037 -0.199 0.000 0.627 95 A CB -0.305 18.610 19.000 -0.141 0.000 0.818 95 A HN 0.368 nan 8.150 nan 0.000 0.445 96 E N 0.400 120.525 120.200 -0.125 0.000 2.209 96 E HA -0.167 4.183 4.350 0.000 0.000 0.196 96 E C 1.787 178.322 176.600 -0.107 0.000 0.993 96 E CA 0.988 57.329 56.400 -0.098 0.000 0.819 96 E CB -0.278 29.380 29.700 -0.071 0.000 0.745 96 E HN 0.695 nan 8.360 nan 0.000 0.477 97 L N 0.050 121.178 121.223 -0.158 0.000 2.265 97 L HA -0.102 4.238 4.340 0.000 0.000 0.215 97 L C 2.664 179.525 176.870 -0.016 0.000 1.117 97 L CA 0.787 55.524 54.840 -0.171 0.000 0.782 97 L CB -0.296 41.516 42.059 -0.412 0.000 0.914 97 L HN 0.011 nan 8.230 nan 0.000 0.441 98 R N 0.049 120.471 120.500 -0.130 0.000 2.148 98 R HA -0.033 4.307 4.340 0.000 0.000 0.223 98 R C 2.194 178.482 176.300 -0.019 0.000 1.088 98 R CA 0.983 57.041 56.100 -0.069 0.000 0.985 98 R CB -0.182 29.993 30.300 -0.208 0.000 0.880 98 R HN 0.375 nan 8.270 nan 0.000 0.451 99 I N 0.541 121.087 120.570 -0.040 0.000 2.286 99 I HA -0.221 3.949 4.170 0.000 0.000 0.245 99 I C 2.291 178.410 176.117 0.004 0.000 1.104 99 I CA 1.221 62.506 61.300 -0.024 0.000 1.397 99 I CB -0.231 37.748 38.000 -0.034 0.000 1.072 99 I HN 0.106 nan 8.210 nan 0.000 0.417 100 R N 0.992 121.505 120.500 0.023 0.000 2.096 100 R HA -0.113 4.227 4.340 0.000 0.000 0.235 100 R C 2.473 178.814 176.300 0.068 0.000 1.127 100 R CA 1.414 57.545 56.100 0.051 0.000 0.968 100 R CB -0.477 29.879 30.300 0.093 0.000 0.861 100 R HN 0.353 nan 8.270 nan 0.000 0.440 101 A N 1.826 124.708 122.820 0.102 0.000 1.877 101 A HA -0.225 4.095 4.320 0.000 0.000 0.216 101 A C 2.116 179.723 177.584 0.038 0.000 1.186 101 A CA 1.574 53.669 52.037 0.096 0.000 0.620 101 A CB -0.423 18.674 19.000 0.161 0.000 0.822 101 A HN 0.248 nan 8.150 nan 0.000 0.443 102 K N -0.345 120.068 120.400 0.021 0.000 1.991 102 K HA -0.185 4.135 4.320 0.000 0.000 0.212 102 K C 2.195 178.794 176.600 -0.002 0.000 1.049 102 K CA 1.660 57.946 56.287 -0.001 0.000 0.932 102 K CB -0.256 32.236 32.500 -0.014 0.000 0.717 102 K HN 0.413 nan 8.250 nan 0.000 0.441 103 R N -0.308 120.192 120.500 0.000 0.000 2.200 103 R HA -0.101 4.239 4.340 0.000 0.000 0.234 103 R C 1.860 178.157 176.300 -0.004 0.000 1.127 103 R CA 1.020 57.118 56.100 -0.003 0.000 0.989 103 R CB -0.154 30.145 30.300 -0.002 0.000 0.869 103 R HN 0.257 nan 8.270 nan 0.000 0.459 104 A N -0.050 122.769 122.820 -0.001 0.000 2.275 104 A HA 0.283 4.603 4.320 0.000 0.000 0.212 104 A C 1.274 178.851 177.584 -0.011 0.000 1.201 104 A CA 0.512 52.543 52.037 -0.010 0.000 0.843 104 A CB 0.180 19.171 19.000 -0.015 0.000 0.873 104 A HN 0.379 nan 8.150 nan 0.000 0.492 105 G N -1.176 107.620 108.800 -0.006 0.000 2.147 105 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 105 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 105 G C -0.016 174.882 174.900 -0.004 0.000 1.005 105 G CA 0.233 45.329 45.100 -0.006 0.000 0.713 105 G HN 0.863 nan 8.290 nan 0.000 0.515 106 V N 1.076 120.989 119.914 -0.002 0.000 2.384 106 V HA 0.451 4.571 4.120 0.000 0.000 0.287 106 V C 0.226 176.324 176.094 0.006 0.000 1.020 106 V CA -1.280 61.021 62.300 0.001 0.000 0.850 106 V CB 1.755 33.575 31.823 -0.006 0.000 0.987 106 V HN 0.291 nan 8.190 nan 0.000 0.436 107 E N 2.983 123.187 120.200 0.006 0.000 2.360 107 E HA 0.343 4.694 4.350 0.000 0.000 0.269 107 E C 0.131 176.725 176.600 -0.010 0.000 1.022 107 E CA 0.044 56.432 56.400 -0.020 0.000 0.887 107 E CB 1.564 31.283 29.700 0.031 0.000 0.990 107 E HN 0.803 nan 8.360 nan 0.000 0.426 108 S N 2.197 117.842 115.700 -0.092 0.000 2.542 108 S HA 0.702 5.172 4.470 0.000 0.000 0.293 108 S C -1.046 173.458 174.600 -0.159 0.000 1.089 108 S CA -0.784 57.439 58.200 0.039 0.000 0.961 108 S CB 0.907 64.264 63.200 0.263 0.000 1.062 108 S HN 0.351 nan 8.310 nan 0.000 0.483 109 Y N -0.038 120.310 120.300 0.080 0.000 2.545 109 Y HA 0.658 5.208 4.550 0.000 0.000 0.348 109 Y C -0.508 175.543 175.900 0.252 0.000 1.002 109 Y CA -1.075 57.102 58.100 0.129 0.000 1.039 109 Y CB 2.202 40.741 38.460 0.131 0.000 1.271 109 Y HN 0.623 nan 8.280 nan 0.000 0.467 110 V N 4.623 124.703 119.914 0.277 0.000 2.495 110 V HA 0.454 4.574 4.120 0.000 0.000 0.298 110 V C -0.753 175.336 176.094 -0.008 0.000 1.031 110 V CA -0.740 61.628 62.300 0.114 0.000 0.871 110 V CB 1.632 33.386 31.823 -0.115 0.000 0.988 110 V HN 0.456 nan 8.190 nan 0.000 0.432 111 I N 4.404 124.967 120.570 -0.012 0.000 2.382 111 I HA 0.441 4.611 4.170 0.000 0.000 0.286 111 I C 0.355 176.402 176.117 -0.117 0.000 1.002 111 I CA -0.546 60.732 61.300 -0.036 0.000 1.135 111 I CB 0.990 39.009 38.000 0.031 0.000 1.288 111 I HN 0.594 nan 8.210 nan 0.000 0.448 112 H N 4.283 123.403 119.070 0.084 0.000 2.597 112 H HA 0.717 5.274 4.556 0.000 0.000 0.370 112 H C 0.016 175.375 175.328 0.051 0.000 1.281 112 H CA -0.316 55.771 56.048 0.065 0.000 1.422 112 H CB 1.660 31.456 29.762 0.057 0.000 1.524 112 H HN 0.742 nan 8.280 nan 0.000 0.607 113 A N 1.098 124.029 122.820 0.185 0.000 2.602 113 A HA 0.457 4.777 4.320 0.000 0.000 0.290 113 A C -2.757 174.890 177.584 0.105 0.000 1.114 113 A CA -1.654 50.450 52.037 0.112 0.000 0.683 113 A CB 0.832 19.877 19.000 0.076 0.000 1.281 113 A HN 0.372 nan 8.150 nan 0.000 0.416 114 P HA 0.201 nan 4.420 nan 0.000 0.262 114 P C -0.358 176.990 177.300 0.081 0.000 1.182 114 P CA 0.596 63.737 63.100 0.068 0.000 0.761 114 P CB 0.763 32.497 31.700 0.057 0.000 0.795 115 S N 2.544 118.296 115.700 0.086 0.000 2.532 115 S HA 0.329 4.799 4.470 0.000 0.000 0.301 115 S C 0.948 175.613 174.600 0.109 0.000 1.083 115 S CA -0.688 57.582 58.200 0.117 0.000 1.025 115 S CB 0.514 63.808 63.200 0.157 0.000 1.056 115 S HN 0.311 nan 8.310 nan 0.000 0.494 116 I N 4.524 125.177 120.570 0.137 0.000 2.454 116 I HA -0.015 4.155 4.170 0.000 0.000 0.254 116 I C 1.599 177.753 176.117 0.060 0.000 1.156 116 I CA 1.498 62.854 61.300 0.092 0.000 1.433 116 I CB -0.620 37.458 38.000 0.131 0.000 1.082 116 I HN 0.901 nan 8.210 nan 0.000 0.432 117 Y N 0.881 121.191 120.300 0.017 0.000 2.256 117 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 117 Y C 2.632 178.430 175.900 -0.170 0.000 1.155 117 Y CA 1.855 59.923 58.100 -0.053 0.000 1.203 117 Y CB -0.419 38.091 38.460 0.084 0.000 0.980 117 Y HN 0.411 nan 8.280 nan 0.000 0.530 118 S N -1.200 114.427 115.700 -0.120 0.000 2.497 118 S HA 0.236 4.706 4.470 0.000 0.000 0.218 118 S C 2.058 176.544 174.600 -0.190 0.000 1.023 118 S CA 0.145 58.209 58.200 -0.226 0.000 0.913 118 S CB -0.467 62.677 63.200 -0.094 0.000 0.800 118 S HN 0.358 nan 8.310 nan 0.000 0.505 119 A N 2.330 125.080 122.820 -0.116 0.000 2.070 119 A HA 0.058 4.378 4.320 0.000 0.000 0.220 119 A C 2.264 179.762 177.584 -0.143 0.000 1.159 119 A CA 1.445 53.425 52.037 -0.095 0.000 0.656 119 A CB -1.204 17.770 19.000 -0.043 0.000 0.800 119 A HN 1.108 nan 8.150 nan 0.000 0.453 120 V N -2.072 117.702 119.914 -0.233 0.000 3.186 120 V HA -0.057 4.063 4.120 0.000 0.000 0.270 120 V C 2.049 178.011 176.094 -0.219 0.000 1.149 120 V CA 1.496 63.642 62.300 -0.256 0.000 1.160 120 V CB -1.777 29.783 31.823 -0.438 0.000 0.758 120 V HN 0.383 nan 8.190 nan 0.000 0.516 121 G N 0.325 108.995 108.800 -0.216 0.000 2.470 121 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 121 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 121 G C 1.454 176.254 174.900 -0.167 0.000 1.121 121 G CA 0.875 45.876 45.100 -0.165 0.000 0.766 121 G HN 0.593 nan 8.290 nan 0.000 0.553 122 I N 1.904 122.401 120.570 -0.122 0.000 2.916 122 I HA -0.112 4.058 4.170 0.000 0.000 0.267 122 I C 2.757 178.840 176.117 -0.058 0.000 1.263 122 I CA 1.549 62.808 61.300 -0.068 0.000 1.471 122 I CB 0.018 38.008 38.000 -0.017 0.000 1.089 122 I HN 0.296 nan 8.210 nan 0.000 0.468 123 T N -2.602 111.883 114.554 -0.114 0.000 3.085 123 T HA 0.130 4.480 4.350 0.000 0.000 0.263 123 T C 1.564 176.089 174.700 -0.291 0.000 1.127 123 T CA 0.635 62.695 62.100 -0.067 0.000 1.103 123 T CB 0.097 68.927 68.868 -0.063 0.000 0.921 123 T HN 0.535 nan 8.240 nan 0.000 0.510 124 G N 0.992 109.366 108.800 -0.711 0.000 2.175 124 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 124 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 124 G C -0.059 174.568 174.900 -0.456 0.000 0.982 124 G CA 0.041 44.475 45.100 -1.109 0.000 0.641 124 G HN 0.624 nan 8.290 nan 0.000 0.527 125 L N 2.089 123.149 121.223 -0.272 0.000 2.331 125 L HA 0.397 4.737 4.340 0.000 0.000 0.278 125 L C 0.669 177.560 176.870 0.036 0.000 1.106 125 L CA -1.248 53.469 54.840 -0.206 0.000 0.824 125 L CB 0.528 42.419 42.059 -0.280 0.000 1.142 125 L HN 0.105 nan 8.230 nan 0.000 0.443 126 H N 4.192 123.272 119.070 0.016 0.000 3.107 126 H HA -0.006 4.550 4.556 0.000 0.000 0.301 126 H C 1.118 176.490 175.328 0.074 0.000 0.981 126 H CA -0.171 55.864 56.048 -0.022 0.000 1.443 126 H CB 0.838 30.466 29.762 -0.223 0.000 1.479 126 H HN 0.481 nan 8.280 nan 0.000 0.564 127 I N 3.473 124.174 120.570 0.219 0.000 2.248 127 I HA -0.333 3.837 4.170 0.000 0.000 0.248 127 I C 2.256 178.481 176.117 0.180 0.000 1.107 127 I CA 1.496 62.883 61.300 0.146 0.000 1.373 127 I CB -0.888 37.092 38.000 -0.034 0.000 1.055 127 I HN 0.700 nan 8.210 nan 0.000 0.418 128 Y N 1.283 121.647 120.300 0.106 0.000 2.497 128 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 128 Y C 2.029 177.975 175.900 0.078 0.000 1.137 128 Y CA 0.845 58.982 58.100 0.062 0.000 1.285 128 Y CB -1.005 37.453 38.460 -0.003 0.000 0.991 128 Y HN 0.011 nan 8.280 nan 0.000 0.556 129 K N -0.002 120.046 120.400 -0.587 0.000 2.487 129 K HA 0.080 4.400 4.320 0.000 0.000 0.192 129 K C -0.679 175.694 176.600 -0.379 0.000 1.027 129 K CA -0.166 55.759 56.287 -0.603 0.000 1.054 129 K CB -0.104 31.870 32.500 -0.877 0.000 0.824 129 K HN 0.127 nan 8.250 nan 0.000 0.510 130 F N 0.889 120.735 119.950 -0.173 0.000 2.456 130 F HA 0.150 4.677 4.527 0.000 0.000 0.358 130 F C 1.456 177.234 175.800 -0.038 0.000 1.095 130 F CA -0.251 57.706 58.000 -0.071 0.000 1.216 130 F CB 0.864 39.816 39.000 -0.080 0.000 1.125 130 F HN -0.026 nan 8.300 nan 0.000 0.549 131 G N 2.758 111.614 108.800 0.093 0.000 2.773 131 G HA2 0.196 4.156 3.960 0.000 0.000 0.186 131 G HA3 0.196 4.156 3.960 0.000 0.000 0.186 131 G C -0.590 174.407 174.900 0.162 0.000 1.411 131 G CA -0.764 44.391 45.100 0.093 0.000 1.054 131 G HN 0.537 nan 8.290 nan 0.000 0.579 132 K N -0.236 120.241 120.400 0.128 0.000 2.469 132 K HA 0.245 4.565 4.320 0.000 0.000 0.274 132 K C -0.149 176.563 176.600 0.187 0.000 0.983 132 K CA 0.058 56.434 56.287 0.150 0.000 0.974 132 K CB 0.192 32.758 32.500 0.109 0.000 0.913 132 K HN 0.319 nan 8.250 nan 0.000 0.493 133 S N 0.682 116.521 115.700 0.232 0.000 2.747 133 S HA 0.826 5.296 4.470 0.000 0.000 0.300 133 S C -1.003 173.753 174.600 0.260 0.000 1.121 133 S CA -0.708 57.653 58.200 0.268 0.000 0.995 133 S CB 1.815 65.259 63.200 0.407 0.000 1.113 133 S HN 0.795 nan 8.310 nan 0.000 0.547 134 A N 0.444 123.436 122.820 0.287 0.000 2.602 134 A HA 0.794 5.114 4.320 0.000 0.000 0.290 134 A C -1.142 176.635 177.584 0.321 0.000 1.114 134 A CA -0.722 51.483 52.037 0.280 0.000 0.683 134 A CB 1.248 20.399 19.000 0.250 0.000 1.281 134 A HN 0.572 nan 8.150 nan 0.000 0.416 135 T N 0.832 115.536 114.554 0.252 0.000 2.824 135 T HA 0.512 4.862 4.350 0.000 0.000 0.282 135 T C -0.838 173.889 174.700 0.045 0.000 0.993 135 T CA -0.300 61.906 62.100 0.177 0.000 0.967 135 T CB 1.352 70.302 68.868 0.137 0.000 0.960 135 T HN 0.619 nan 8.240 nan 0.000 0.441 136 V N 3.378 123.182 119.914 -0.183 0.000 2.339 136 V HA 0.555 4.675 4.120 0.000 0.000 0.261 136 V C 0.581 176.516 176.094 -0.265 0.000 1.058 136 V CA -0.634 61.341 62.300 -0.541 0.000 0.897 136 V CB 0.115 31.527 31.823 -0.684 0.000 1.052 136 V HN 1.058 nan 8.190 nan 0.000 0.480 137 A N 4.989 127.774 122.820 -0.058 0.000 2.306 137 A HA 0.703 5.024 4.320 0.000 0.000 0.314 137 A C -0.625 176.949 177.584 -0.016 0.000 1.164 137 A CA -0.484 51.547 52.037 -0.010 0.000 0.822 137 A CB 0.279 19.355 19.000 0.126 0.000 1.130 137 A HN 0.638 nan 8.150 nan 0.000 0.496 138 Y N 1.984 122.274 120.300 -0.016 0.000 2.620 138 Y HA 0.219 4.769 4.550 0.000 0.000 0.330 138 Y C -1.740 174.112 175.900 -0.081 0.000 1.186 138 Y CA -0.669 57.391 58.100 -0.066 0.000 1.467 138 Y CB -0.188 38.245 38.460 -0.044 0.000 1.262 138 Y HN 0.482 nan 8.280 nan 0.000 0.550 139 P HA 0.135 nan 4.420 nan 0.000 0.272 139 P C -1.134 176.186 177.300 0.034 0.000 1.223 139 P CA -0.417 62.606 63.100 -0.128 0.000 0.784 139 P CB 0.577 31.961 31.700 -0.525 0.000 0.923 140 E N 0.847 121.119 120.200 0.120 0.000 2.304 140 E HA 0.523 4.873 4.350 0.000 0.000 0.277 140 E C 0.179 176.861 176.600 0.137 0.000 0.898 140 E CA -0.932 55.527 56.400 0.098 0.000 0.764 140 E CB 1.094 30.841 29.700 0.079 0.000 1.216 140 E HN 0.570 nan 8.360 nan 0.000 0.419 141 G N 4.077 112.931 108.800 0.092 0.000 2.583 141 G HA2 -0.394 3.566 3.960 0.000 0.000 0.292 141 G HA3 -0.394 3.566 3.960 0.000 0.000 0.292 141 G C 0.297 175.280 174.900 0.138 0.000 1.203 141 G CA 0.560 45.721 45.100 0.101 0.000 0.987 141 G HN 0.602 nan 8.290 nan 0.000 0.554 142 N N 0.225 119.026 118.700 0.168 0.000 2.268 142 N HA 0.178 4.918 4.740 0.000 0.000 0.204 142 N C -0.152 175.501 175.510 0.238 0.000 1.124 142 N CA 0.200 53.352 53.050 0.170 0.000 0.838 142 N CB 0.236 38.804 38.487 0.136 0.000 0.994 142 N HN 0.460 nan 8.380 nan 0.000 0.489 143 W N 0.770 122.119 121.300 0.081 0.000 2.349 143 W HA 0.362 5.023 4.660 0.000 0.000 0.309 143 W C -1.404 175.198 176.519 0.139 0.000 1.083 143 W CA -0.761 56.643 57.345 0.097 0.000 1.224 143 W CB 0.344 29.840 29.460 0.059 0.000 1.256 143 W HN -0.127 nan 8.180 nan 0.000 0.461 144 F N 8.789 128.531 119.950 -0.347 0.000 2.434 144 F HA 0.392 4.919 4.527 0.000 0.000 0.367 144 F C -2.023 173.581 175.800 -0.327 0.000 1.093 144 F CA -2.850 55.036 58.000 -0.190 0.000 1.085 144 F CB 0.621 39.535 39.000 -0.144 0.000 1.322 144 F HN 0.100 nan 8.300 nan 0.000 0.452 145 P HA 0.150 nan 4.420 nan 0.000 0.265 145 P C 0.277 177.609 177.300 0.053 0.000 1.193 145 P CA 0.413 63.584 63.100 0.119 0.000 0.765 145 P CB 0.758 32.648 31.700 0.315 0.000 0.823 146 T N -3.280 111.159 114.554 -0.192 0.000 3.130 146 T HA 0.013 4.363 4.350 0.000 0.000 0.288 146 T C 1.519 175.919 174.700 -0.500 0.000 0.936 146 T CA 0.422 62.220 62.100 -0.503 0.000 0.897 146 T CB -0.690 67.981 68.868 -0.327 0.000 1.178 146 T HN 0.288 nan 8.240 nan 0.000 0.543 147 S N 2.350 117.917 115.700 -0.223 0.000 2.392 147 S HA -0.280 4.190 4.470 0.000 0.000 0.232 147 S C 1.972 176.569 174.600 -0.006 0.000 1.041 147 S CA 1.532 59.700 58.200 -0.053 0.000 1.026 147 S CB -1.333 61.905 63.200 0.064 0.000 0.845 147 S HN 0.821 nan 8.310 nan 0.000 0.465 148 Y N 0.140 120.517 120.300 0.128 0.000 2.315 148 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 148 Y C 2.297 178.270 175.900 0.122 0.000 1.154 148 Y CA 0.473 58.640 58.100 0.112 0.000 1.229 148 Y CB -1.342 37.172 38.460 0.090 0.000 0.980 148 Y HN 0.314 nan 8.280 nan 0.000 0.540 149 Y N 2.002 122.222 120.300 -0.133 0.000 2.181 149 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 149 Y C 1.888 177.797 175.900 0.016 0.000 1.146 149 Y CA 1.989 60.079 58.100 -0.017 0.000 1.164 149 Y CB -0.417 37.956 38.460 -0.144 0.000 0.982 149 Y HN 0.137 nan 8.280 nan 0.000 0.515 150 D N -0.539 119.947 120.400 0.143 0.000 2.178 150 D HA -0.165 4.475 4.640 0.000 0.000 0.201 150 D C 2.366 178.679 176.300 0.022 0.000 0.980 150 D CA 1.428 55.471 54.000 0.072 0.000 0.842 150 D CB -0.280 40.571 40.800 0.085 0.000 0.948 150 D HN 0.337 nan 8.370 nan 0.000 0.472 151 V N 1.543 121.492 119.914 0.058 0.000 2.295 151 V HA -0.222 3.898 4.120 0.000 0.000 0.246 151 V C 2.583 178.694 176.094 0.027 0.000 1.049 151 V CA 1.099 63.437 62.300 0.064 0.000 1.024 151 V CB -0.367 31.526 31.823 0.117 0.000 0.648 151 V HN 0.160 nan 8.190 nan 0.000 0.447 152 I N -0.060 120.515 120.570 0.009 0.000 2.163 152 I HA -0.328 3.842 4.170 0.000 0.000 0.243 152 I C 2.584 178.656 176.117 -0.076 0.000 1.085 152 I CA 2.134 63.419 61.300 -0.025 0.000 1.347 152 I CB -0.507 37.470 38.000 -0.038 0.000 1.044 152 I HN 0.289 nan 8.210 nan 0.000 0.408 153 K N 1.148 121.458 120.400 -0.150 0.000 2.009 153 K HA -0.291 4.029 4.320 0.000 0.000 0.210 153 K C 2.163 178.729 176.600 -0.057 0.000 1.049 153 K CA 2.129 58.337 56.287 -0.133 0.000 0.929 153 K CB -0.181 32.227 32.500 -0.153 0.000 0.714 153 K HN 0.313 nan 8.250 nan 0.000 0.440 154 E N 0.043 120.224 120.200 -0.030 0.000 2.058 154 E HA -0.234 4.116 4.350 0.000 0.000 0.194 154 E C 1.711 178.304 176.600 -0.013 0.000 0.997 154 E CA 1.433 57.828 56.400 -0.009 0.000 0.801 154 E CB 0.007 29.713 29.700 0.010 0.000 0.746 154 E HN 0.341 nan 8.360 nan 0.000 0.450 155 N N 0.633 119.325 118.700 -0.013 0.000 2.058 155 N HA -0.145 4.595 4.740 0.000 0.000 0.191 155 N C 1.790 177.272 175.510 -0.046 0.000 1.037 155 N CA 1.480 54.515 53.050 -0.025 0.000 0.848 155 N CB -0.704 37.770 38.487 -0.020 0.000 1.021 155 N HN 0.265 nan 8.380 nan 0.000 0.422 156 A N 1.593 124.387 122.820 -0.044 0.000 1.948 156 A HA -0.197 4.123 4.320 0.000 0.000 0.220 156 A C 1.996 179.554 177.584 -0.042 0.000 1.177 156 A CA 1.615 53.624 52.037 -0.045 0.000 0.636 156 A CB -0.619 18.357 19.000 -0.040 0.000 0.815 156 A HN 0.416 nan 8.150 nan 0.000 0.449 157 E N -0.763 119.416 120.200 -0.035 0.000 2.265 157 E HA -0.153 4.197 4.350 0.000 0.000 0.196 157 E C 1.729 178.313 176.600 -0.027 0.000 0.996 157 E CA 0.899 57.283 56.400 -0.027 0.000 0.832 157 E CB -0.114 29.575 29.700 -0.019 0.000 0.756 157 E HN 0.584 nan 8.360 nan 0.000 0.491 158 R N -0.565 119.915 120.500 -0.034 0.000 2.334 158 R HA 0.120 4.460 4.340 0.000 0.000 0.216 158 R C 0.940 177.207 176.300 -0.055 0.000 0.905 158 R CA 0.432 56.512 56.100 -0.034 0.000 1.064 158 R CB 0.787 31.071 30.300 -0.026 0.000 1.046 158 R HN 0.172 nan 8.270 nan 0.000 0.508 159 G N 1.437 110.195 108.800 -0.071 0.000 2.143 159 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 159 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 159 G C 0.007 174.789 174.900 -0.197 0.000 0.991 159 G CA -0.012 45.027 45.100 -0.101 0.000 0.689 159 G HN 0.160 nan 8.290 nan 0.000 0.522 160 L N 0.628 121.733 121.223 -0.196 0.000 2.344 160 L HA 0.580 4.920 4.340 0.000 0.000 0.272 160 L C 0.746 177.426 176.870 -0.316 0.000 1.035 160 L CA -1.473 53.175 54.840 -0.320 0.000 0.807 160 L CB 0.908 42.858 42.059 -0.181 0.000 1.237 160 L HN 0.096 nan 8.230 nan 0.000 0.442 161 H N 0.321 119.158 119.070 -0.388 0.000 2.551 161 H HA 0.317 4.873 4.556 0.000 0.000 0.358 161 H C -0.575 174.516 175.328 -0.394 0.000 1.151 161 H CA -0.382 55.331 56.048 -0.559 0.000 1.374 161 H CB 1.137 30.167 29.762 -1.220 0.000 1.473 161 H HN 0.420 nan 8.280 nan 0.000 0.574 162 T N 3.186 117.676 114.554 -0.105 0.000 2.809 162 T HA 0.236 4.586 4.350 0.000 0.000 0.284 162 T C -0.050 174.710 174.700 0.101 0.000 0.992 162 T CA -0.686 61.433 62.100 0.032 0.000 0.957 162 T CB 1.009 69.902 68.868 0.041 0.000 0.942 162 T HN 0.225 nan 8.240 nan 0.000 0.439 163 L N 5.139 126.487 121.223 0.209 0.000 2.276 163 L HA 0.583 4.923 4.340 0.000 0.000 0.286 163 L C -1.174 175.650 176.870 -0.077 0.000 1.061 163 L CA -0.274 54.616 54.840 0.084 0.000 0.807 163 L CB 0.263 42.315 42.059 -0.013 0.000 1.177 163 L HN 0.595 nan 8.230 nan 0.000 0.429 164 L N 6.405 127.551 121.223 -0.128 0.000 2.318 164 L HA 0.407 4.747 4.340 0.000 0.000 0.277 164 L C -0.695 176.094 176.870 -0.135 0.000 1.008 164 L CA -0.471 54.312 54.840 -0.095 0.000 0.846 164 L CB 0.684 42.698 42.059 -0.076 0.000 1.220 164 L HN 0.463 nan 8.230 nan 0.000 0.423 165 F N 3.331 123.289 119.950 0.012 0.000 2.518 165 F HA 0.251 4.778 4.527 0.000 0.000 0.359 165 F C 0.534 176.306 175.800 -0.048 0.000 1.118 165 F CA 0.063 58.064 58.000 0.003 0.000 1.287 165 F CB 0.498 39.506 39.000 0.014 0.000 1.132 165 F HN 0.227 nan 8.300 nan 0.000 0.587 166 L N 2.221 123.521 121.223 0.129 0.000 2.334 166 L HA 0.327 4.667 4.340 0.000 0.000 0.275 166 L C 0.023 176.888 176.870 -0.008 0.000 1.036 166 L CA -1.146 53.691 54.840 -0.005 0.000 0.807 166 L CB 1.151 43.198 42.059 -0.020 0.000 1.231 166 L HN 0.484 nan 8.230 nan 0.000 0.438 167 D N 1.988 122.302 120.400 -0.143 0.000 2.390 167 D HA 0.289 4.929 4.640 0.000 0.000 0.236 167 D C -0.723 175.585 176.300 0.013 0.000 1.189 167 D CA 0.437 54.369 54.000 -0.114 0.000 0.887 167 D CB 1.097 41.714 40.800 -0.306 0.000 1.198 167 D HN 0.394 nan 8.370 nan 0.000 0.444 168 I N 1.097 121.737 120.570 0.117 0.000 2.644 168 I HA 0.239 4.409 4.170 0.000 0.000 0.291 168 I C -1.376 174.836 176.117 0.159 0.000 1.180 168 I CA -0.709 60.708 61.300 0.194 0.000 1.040 168 I CB 1.394 39.556 38.000 0.270 0.000 1.255 168 I HN 0.061 nan 8.210 nan 0.000 0.422 169 K N 6.759 127.205 120.400 0.077 0.000 2.606 169 K HA 0.406 4.726 4.320 0.000 0.000 0.196 169 K C 0.554 177.135 176.600 -0.032 0.000 1.048 169 K CA -0.156 56.148 56.287 0.029 0.000 1.017 169 K CB 1.568 34.059 32.500 -0.015 0.000 1.413 169 K HN 0.776 nan 8.250 nan 0.000 0.568 170 A N 1.908 124.785 122.820 0.094 0.000 1.892 170 A HA -0.222 4.098 4.320 0.000 0.000 0.218 170 A C 1.867 179.503 177.584 0.087 0.000 1.188 170 A CA 1.656 53.788 52.037 0.158 0.000 0.631 170 A CB -0.164 19.016 19.000 0.299 0.000 0.822 170 A HN 0.657 nan 8.150 nan 0.000 0.447 171 E N -0.574 119.665 120.200 0.066 0.000 2.153 171 E HA -0.153 4.197 4.350 0.000 0.000 0.194 171 E C 1.648 178.247 176.600 -0.002 0.000 0.988 171 E CA 1.210 57.634 56.400 0.040 0.000 0.811 171 E CB -0.088 29.625 29.700 0.023 0.000 0.746 171 E HN 0.611 nan 8.360 nan 0.000 0.466 172 K N -0.038 120.337 120.400 -0.043 0.000 2.404 172 K HA 0.139 4.460 4.320 0.000 0.000 0.194 172 K C -0.005 176.517 176.600 -0.130 0.000 1.023 172 K CA -0.088 56.152 56.287 -0.079 0.000 1.094 172 K CB 0.533 32.975 32.500 -0.097 0.000 0.841 172 K HN -0.050 nan 8.250 nan 0.000 0.523 173 R N 0.299 120.694 120.500 -0.175 0.000 3.531 173 R HA -0.160 4.180 4.340 0.000 0.000 0.280 173 R C -0.665 175.250 176.300 -0.640 0.000 1.130 173 R CA 0.822 56.738 56.100 -0.307 0.000 0.757 173 R CB -2.328 27.935 30.300 -0.063 0.000 1.218 173 R HN 0.297 nan 8.270 nan 0.000 0.454 174 M N 0.827 120.018 119.600 -0.681 0.000 2.149 174 M HA 0.363 4.843 4.480 0.000 0.000 0.342 174 M C -0.847 175.107 176.300 -0.577 0.000 1.068 174 M CA -0.366 54.633 55.300 -0.501 0.000 0.991 174 M CB 1.354 33.816 32.600 -0.229 0.000 1.596 174 M HN -0.035 nan 8.290 nan 0.000 0.439 175 Y N 2.704 123.082 120.300 0.130 0.000 2.332 175 Y HA 0.419 4.969 4.550 0.000 0.000 0.326 175 Y C 0.057 176.001 175.900 0.073 0.000 0.978 175 Y CA -0.967 57.189 58.100 0.093 0.000 1.205 175 Y CB 1.266 39.743 38.460 0.029 0.000 1.131 175 Y HN 0.648 nan 8.280 nan 0.000 0.462 176 M N 4.442 124.124 119.600 0.137 0.000 2.260 176 M HA 0.095 4.575 4.480 0.000 0.000 0.348 176 M C 0.186 176.479 176.300 -0.012 0.000 1.342 176 M CA 0.467 55.754 55.300 -0.022 0.000 1.040 176 M CB 0.404 32.764 32.600 -0.400 0.000 1.810 176 M HN 0.895 nan 8.290 nan 0.000 0.453 177 T N 2.333 116.902 114.554 0.025 0.000 2.902 177 T HA 0.584 4.934 4.350 0.000 0.000 0.280 177 T C 1.013 175.829 174.700 0.194 0.000 0.992 177 T CA -0.445 61.691 62.100 0.059 0.000 1.015 177 T CB 1.424 70.374 68.868 0.137 0.000 1.044 177 T HN 0.740 nan 8.240 nan 0.000 0.520 178 A N 1.451 124.510 122.820 0.397 0.000 1.972 178 A HA -0.083 4.237 4.320 0.000 0.000 0.219 178 A C 2.092 179.800 177.584 0.208 0.000 1.169 178 A CA 1.657 53.802 52.037 0.179 0.000 0.635 178 A CB -1.280 17.695 19.000 -0.042 0.000 0.810 178 A HN 0.900 nan 8.150 nan 0.000 0.446 179 N N 0.374 119.268 118.700 0.322 0.000 2.084 179 N HA -0.151 4.589 4.740 0.000 0.000 0.190 179 N C 1.601 177.221 175.510 0.182 0.000 1.030 179 N CA 1.755 54.970 53.050 0.276 0.000 0.849 179 N CB -0.340 38.306 38.487 0.264 0.000 1.012 179 N HN 0.661 nan 8.380 nan 0.000 0.423 180 E N 0.381 120.671 120.200 0.150 0.000 2.110 180 E HA -0.108 4.242 4.350 0.000 0.000 0.193 180 E C 1.987 178.616 176.600 0.048 0.000 0.988 180 E CA 0.988 57.455 56.400 0.111 0.000 0.804 180 E CB -0.151 29.625 29.700 0.126 0.000 0.745 180 E HN 0.439 nan 8.360 nan 0.000 0.458 181 A N 1.181 124.000 122.820 -0.002 0.000 1.902 181 A HA -0.178 4.142 4.320 0.000 0.000 0.217 181 A C 2.171 179.706 177.584 -0.082 0.000 1.181 181 A CA 1.295 53.271 52.037 -0.103 0.000 0.623 181 A CB -0.415 18.506 19.000 -0.133 0.000 0.818 181 A HN 0.126 nan 8.150 nan 0.000 0.443 182 M N -0.785 118.839 119.600 0.039 0.000 2.117 182 M HA -0.145 4.335 4.480 0.000 0.000 0.262 182 M C 2.081 178.481 176.300 0.167 0.000 1.065 182 M CA 1.352 56.738 55.300 0.144 0.000 1.114 182 M CB -0.414 32.380 32.600 0.323 0.000 1.361 182 M HN 0.371 nan 8.290 nan 0.000 0.408 183 E N 0.617 120.911 120.200 0.157 0.000 2.058 183 E HA -0.171 4.179 4.350 0.000 0.000 0.194 183 E C 2.080 178.781 176.600 0.169 0.000 0.997 183 E CA 1.296 57.796 56.400 0.166 0.000 0.801 183 E CB -0.493 29.296 29.700 0.148 0.000 0.746 183 E HN 0.543 nan 8.360 nan 0.000 0.450 184 L N 0.424 121.733 121.223 0.143 0.000 2.046 184 L HA -0.184 4.156 4.340 0.000 0.000 0.208 184 L C 2.679 179.701 176.870 0.253 0.000 1.077 184 L CA 0.808 55.790 54.840 0.238 0.000 0.747 184 L CB -0.429 41.721 42.059 0.151 0.000 0.896 184 L HN 0.103 nan 8.230 nan 0.000 0.432 185 L N -0.629 120.632 121.223 0.064 0.000 2.046 185 L HA -0.242 4.098 4.340 0.000 0.000 0.208 185 L C 2.505 179.457 176.870 0.136 0.000 1.077 185 L CA 1.160 55.978 54.840 -0.037 0.000 0.747 185 L CB -0.344 41.166 42.059 -0.915 0.000 0.896 185 L HN 0.258 nan 8.230 nan 0.000 0.432 186 L N -0.529 120.836 121.223 0.238 0.000 2.083 186 L HA -0.245 4.095 4.340 0.000 0.000 0.209 186 L C 2.594 179.561 176.870 0.163 0.000 1.083 186 L CA 1.366 56.392 54.840 0.310 0.000 0.752 186 L CB -0.421 41.812 42.059 0.290 0.000 0.899 186 L HN 0.248 nan 8.230 nan 0.000 0.433 187 K N -0.561 119.913 120.400 0.125 0.000 2.097 187 K HA -0.103 4.217 4.320 0.000 0.000 0.205 187 K C 2.015 178.540 176.600 -0.125 0.000 1.050 187 K CA 1.014 57.314 56.287 0.021 0.000 0.938 187 K CB -0.102 32.446 32.500 0.079 0.000 0.718 187 K HN 0.120 nan 8.250 nan 0.000 0.442 188 V N 1.496 121.341 119.914 -0.116 0.000 2.427 188 V HA -0.216 3.905 4.120 0.000 0.000 0.248 188 V C 2.296 178.128 176.094 -0.437 0.000 1.051 188 V CA 1.871 63.966 62.300 -0.343 0.000 1.048 188 V CB -0.392 31.246 31.823 -0.307 0.000 0.666 188 V HN 0.331 nan 8.190 nan 0.000 0.456 189 E N 0.961 121.069 120.200 -0.153 0.000 2.051 189 E HA -0.243 4.107 4.350 0.000 0.000 0.192 189 E C 1.856 178.426 176.600 -0.050 0.000 0.991 189 E CA 1.832 58.236 56.400 0.006 0.000 0.799 189 E CB -0.451 29.422 29.700 0.288 0.000 0.748 189 E HN 0.576 nan 8.360 nan 0.000 0.449 190 D N -0.481 119.895 120.400 -0.039 0.000 2.182 190 D HA -0.179 4.461 4.640 0.000 0.000 0.201 190 D C 1.838 178.077 176.300 -0.103 0.000 0.986 190 D CA 1.327 55.299 54.000 -0.047 0.000 0.847 190 D CB -0.172 40.605 40.800 -0.037 0.000 0.942 190 D HN 0.272 nan 8.370 nan 0.000 0.467 191 M N 0.644 120.135 119.600 -0.183 0.000 2.160 191 M HA -0.043 4.437 4.480 0.000 0.000 0.264 191 M C 1.699 177.877 176.300 -0.203 0.000 1.073 191 M CA 1.591 56.762 55.300 -0.215 0.000 1.142 191 M CB 0.161 32.574 32.600 -0.312 0.000 1.358 191 M HN -0.246 nan 8.290 nan 0.000 0.422 192 K N -0.332 119.904 120.400 -0.273 0.000 2.262 192 K HA 0.087 4.407 4.320 0.000 0.000 0.200 192 K C -0.137 176.422 176.600 -0.068 0.000 1.049 192 K CA 0.147 56.309 56.287 -0.209 0.000 0.979 192 K CB 0.152 32.434 32.500 -0.364 0.000 0.773 192 K HN 0.213 nan 8.250 nan 0.000 0.474 193 K N 0.289 120.666 120.400 -0.038 0.000 3.689 193 K HA -0.185 4.135 4.320 0.000 0.000 0.276 193 K C 0.487 177.144 176.600 0.094 0.000 0.932 193 K CA 0.155 56.465 56.287 0.038 0.000 0.758 193 K CB -1.576 30.928 32.500 0.006 0.000 1.500 193 K HN 0.525 nan 8.250 nan 0.000 0.448 194 G N -0.217 108.707 108.800 0.206 0.000 3.159 194 G HA2 0.351 4.311 3.960 0.000 0.000 0.232 194 G HA3 0.351 4.311 3.960 0.000 0.000 0.232 194 G C 0.977 175.957 174.900 0.133 0.000 1.116 194 G CA 0.386 45.598 45.100 0.188 0.000 0.767 194 G HN 0.823 nan 8.290 nan 0.000 0.547 195 G N -0.233 108.654 108.800 0.145 0.000 2.179 195 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 195 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 195 G C 1.027 175.968 174.900 0.068 0.000 1.010 195 G CA 0.571 45.724 45.100 0.088 0.000 0.736 195 G HN 0.507 nan 8.290 nan 0.000 0.513 196 V N -1.503 118.467 119.914 0.093 0.000 2.446 196 V HA 0.374 4.494 4.120 0.000 0.000 0.244 196 V C 0.922 177.080 176.094 0.107 0.000 1.039 196 V CA 1.824 64.107 62.300 -0.027 0.000 1.045 196 V CB -0.024 31.535 31.823 -0.440 0.000 0.681 196 V HN 0.452 nan 8.190 nan 0.000 0.459 197 F N 1.274 121.268 119.950 0.073 0.000 2.659 197 F HA 0.564 5.091 4.527 0.000 0.000 0.342 197 F C 0.036 175.910 175.800 0.123 0.000 1.168 197 F CA -0.379 57.685 58.000 0.107 0.000 1.003 197 F CB 1.363 40.466 39.000 0.173 0.000 1.267 197 F HN 0.090 nan 8.300 nan 0.000 0.463 198 T N 0.132 114.581 114.554 -0.174 0.000 2.742 198 T HA 0.303 4.653 4.350 0.000 0.000 0.282 198 T C 0.526 175.116 174.700 -0.184 0.000 1.025 198 T CA -0.709 61.346 62.100 -0.076 0.000 1.020 198 T CB 1.483 70.333 68.868 -0.031 0.000 1.317 198 T HN 0.324 nan 8.240 nan 0.000 0.538 199 D N 0.414 120.771 120.400 -0.070 0.000 2.309 199 D HA -0.054 4.586 4.640 0.000 0.000 0.212 199 D C 0.799 177.050 176.300 -0.082 0.000 0.968 199 D CA 1.000 54.968 54.000 -0.054 0.000 0.882 199 D CB 0.017 40.809 40.800 -0.013 0.000 0.918 199 D HN 0.536 nan 8.370 nan 0.000 0.503 200 D N 0.065 120.390 120.400 -0.124 0.000 2.349 200 D HA 0.001 4.641 4.640 0.000 0.000 0.214 200 D C 0.265 176.516 176.300 -0.082 0.000 1.063 200 D CA 0.229 54.124 54.000 -0.175 0.000 0.847 200 D CB 0.361 41.041 40.800 -0.200 0.000 0.933 200 D HN 0.010 nan 8.370 nan 0.000 0.513 201 T N 1.738 116.212 114.554 -0.134 0.000 2.901 201 T HA 0.143 4.493 4.350 0.000 0.000 0.301 201 T C 0.211 174.898 174.700 -0.023 0.000 1.012 201 T CA -0.436 61.575 62.100 -0.149 0.000 1.135 201 T CB 1.217 69.819 68.868 -0.444 0.000 0.936 201 T HN -0.052 nan 8.240 nan 0.000 0.539 202 L N 6.185 127.426 121.223 0.029 0.000 2.331 202 L HA 0.615 4.955 4.340 0.000 0.000 0.278 202 L C -0.299 176.531 176.870 -0.067 0.000 1.106 202 L CA -0.138 54.692 54.840 -0.017 0.000 0.824 202 L CB 0.435 42.472 42.059 -0.036 0.000 1.142 202 L HN 0.521 nan 8.230 nan 0.000 0.443 203 V N 3.074 122.942 119.914 -0.076 0.000 3.102 203 V HA 0.839 4.959 4.120 0.000 0.000 0.312 203 V C -0.931 175.111 176.094 -0.088 0.000 1.135 203 V CA -0.790 61.484 62.300 -0.044 0.000 1.022 203 V CB 1.949 33.797 31.823 0.042 0.000 1.056 203 V HN 0.512 nan 8.190 nan 0.000 0.436 204 V N 1.427 121.282 119.914 -0.098 0.000 2.709 204 V HA 0.695 4.815 4.120 0.000 0.000 0.308 204 V C -0.554 175.432 176.094 -0.180 0.000 1.062 204 V CA -0.498 61.723 62.300 -0.132 0.000 0.901 204 V CB 1.918 33.667 31.823 -0.124 0.000 1.003 204 V HN 0.840 nan 8.190 nan 0.000 0.425 205 V N 5.249 124.998 119.914 -0.276 0.000 2.540 205 V HA 0.578 4.698 4.120 0.000 0.000 0.302 205 V C -0.810 175.087 176.094 -0.329 0.000 1.035 205 V CA -0.626 61.417 62.300 -0.428 0.000 0.873 205 V CB 1.825 33.055 31.823 -0.988 0.000 0.992 205 V HN 0.653 nan 8.190 nan 0.000 0.428 206 L N 4.771 125.837 121.223 -0.260 0.000 2.343 206 L HA 0.930 5.270 4.340 0.000 0.000 0.278 206 L C -0.128 176.638 176.870 -0.173 0.000 0.996 206 L CA -0.327 54.408 54.840 -0.175 0.000 0.831 206 L CB 1.308 43.299 42.059 -0.114 0.000 1.232 206 L HN 0.765 nan 8.230 nan 0.000 0.413 207 A N 4.516 127.238 122.820 -0.164 0.000 2.343 207 A HA 0.781 5.101 4.320 0.000 0.000 0.316 207 A C 0.077 177.650 177.584 -0.018 0.000 1.104 207 A CA -0.602 51.378 52.037 -0.095 0.000 0.768 207 A CB 0.653 19.512 19.000 -0.233 0.000 1.213 207 A HN 0.801 nan 8.150 nan 0.000 0.456 208 R N -0.299 120.234 120.500 0.055 0.000 3.336 208 R HA -0.182 4.158 4.340 0.000 0.000 0.260 208 R C 0.482 176.714 176.300 -0.113 0.000 1.032 208 R CA 0.497 56.602 56.100 0.009 0.000 0.693 208 R CB -2.238 28.039 30.300 -0.038 0.000 1.134 208 R HN 1.399 nan 8.270 nan 0.000 0.433 209 A N 0.122 122.917 122.820 -0.041 0.000 2.483 209 A HA 0.457 4.777 4.320 0.000 0.000 0.238 209 A C 1.714 179.268 177.584 -0.051 0.000 1.070 209 A CA 1.013 53.016 52.037 -0.056 0.000 0.770 209 A CB 0.238 19.224 19.000 -0.022 0.000 1.008 209 A HN 1.051 nan 8.150 nan 0.000 0.497 210 G N 0.408 109.167 108.800 -0.068 0.000 2.308 210 G HA2 -0.186 3.774 3.960 0.000 0.000 0.221 210 G HA3 -0.186 3.774 3.960 0.000 0.000 0.221 210 G C 0.864 175.690 174.900 -0.123 0.000 1.032 210 G CA 0.806 45.896 45.100 -0.017 0.000 0.623 210 G HN 2.185 nan 8.290 nan 0.000 0.506 211 S N 1.129 116.544 115.700 -0.474 0.000 2.608 211 S HA 0.615 5.085 4.470 0.000 0.000 0.261 211 S C 1.521 175.963 174.600 -0.264 0.000 1.314 211 S CA -0.069 57.723 58.200 -0.681 0.000 0.992 211 S CB 0.961 63.427 63.200 -1.224 0.000 0.935 211 S HN 0.343 nan 8.310 nan 0.000 0.564 212 L N 0.551 121.676 121.223 -0.163 0.000 2.240 212 L HA 0.133 4.473 4.340 0.000 0.000 0.211 212 L C 0.595 177.415 176.870 -0.084 0.000 1.106 212 L CA 1.204 55.995 54.840 -0.081 0.000 0.793 212 L CB -1.340 40.698 42.059 -0.034 0.000 0.927 212 L HN 0.694 nan 8.230 nan 0.000 0.446 213 N N 0.646 119.278 118.700 -0.113 0.000 2.757 213 N HA 0.226 4.966 4.740 0.000 0.000 0.296 213 N C -2.318 173.130 175.510 -0.104 0.000 1.874 213 N CA -0.773 52.227 53.050 -0.084 0.000 0.885 213 N CB 1.312 39.767 38.487 -0.053 0.000 1.242 213 N HN 0.182 nan 8.380 nan 0.000 0.488 214 P HA 0.106 nan 4.420 nan 0.000 0.272 214 P C -0.176 177.087 177.300 -0.062 0.000 1.230 214 P CA 0.038 63.071 63.100 -0.113 0.000 0.788 214 P CB 0.959 32.591 31.700 -0.113 0.000 0.949 215 T N 2.448 116.972 114.554 -0.049 0.000 2.749 215 T HA 0.438 4.788 4.350 0.000 0.000 0.295 215 T C 0.316 174.988 174.700 -0.046 0.000 0.936 215 T CA -0.063 62.026 62.100 -0.018 0.000 1.060 215 T CB -0.292 68.593 68.868 0.029 0.000 0.904 215 T HN 0.217 nan 8.240 nan 0.000 0.500 216 I N 4.507 125.061 120.570 -0.027 0.000 2.439 216 I HA 0.465 4.635 4.170 0.000 0.000 0.283 216 I C 0.016 176.120 176.117 -0.021 0.000 1.023 216 I CA -0.830 60.448 61.300 -0.037 0.000 1.100 216 I CB 0.997 38.995 38.000 -0.003 0.000 1.238 216 I HN 0.240 nan 8.210 nan 0.000 0.445 217 R N 4.491 124.962 120.500 -0.049 0.000 2.686 217 R HA 0.863 5.203 4.340 0.000 0.000 0.283 217 R C -1.198 175.068 176.300 -0.056 0.000 0.978 217 R CA -0.933 55.164 56.100 -0.004 0.000 0.897 217 R CB 2.643 33.037 30.300 0.157 0.000 1.192 217 R HN 0.688 nan 8.270 nan 0.000 0.457 218 A N 0.675 123.466 122.820 -0.049 0.000 2.414 218 A HA 0.918 5.238 4.320 0.000 0.000 0.306 218 A C -0.448 177.058 177.584 -0.130 0.000 1.054 218 A CA -0.206 51.773 52.037 -0.096 0.000 0.724 218 A CB 2.194 21.133 19.000 -0.102 0.000 1.267 218 A HN 0.812 nan 8.150 nan 0.000 0.418 219 G N -0.267 108.418 108.800 -0.192 0.000 2.315 219 G HA2 0.472 4.432 3.960 0.000 0.000 0.294 219 G HA3 0.472 4.432 3.960 0.000 0.000 0.294 219 G C -1.749 172.962 174.900 -0.315 0.000 1.300 219 G CA -0.748 44.156 45.100 -0.327 0.000 0.843 219 G HN 0.642 nan 8.290 nan 0.000 0.527 220 Y N -0.054 120.237 120.300 -0.015 0.000 2.304 220 Y HA 0.372 4.922 4.550 0.000 0.000 0.327 220 Y C 2.033 177.918 175.900 -0.025 0.000 1.209 220 Y CA -0.250 57.824 58.100 -0.043 0.000 1.299 220 Y CB 1.131 39.565 38.460 -0.043 0.000 1.249 220 Y HN 0.226 nan 8.280 nan 0.000 0.519 221 V N 2.535 122.502 119.914 0.087 0.000 2.282 221 V HA -0.387 3.733 4.120 0.000 0.000 0.249 221 V C 2.176 178.333 176.094 0.105 0.000 1.057 221 V CA 2.550 64.884 62.300 0.058 0.000 1.032 221 V CB -0.663 31.105 31.823 -0.092 0.000 0.645 221 V HN 0.924 nan 8.190 nan 0.000 0.447 222 K N 0.055 120.508 120.400 0.089 0.000 2.160 222 K HA -0.250 4.070 4.320 0.000 0.000 0.206 222 K C 1.449 178.105 176.600 0.094 0.000 1.047 222 K CA 2.200 58.535 56.287 0.081 0.000 0.930 222 K CB -0.405 32.124 32.500 0.048 0.000 0.720 222 K HN 0.460 nan 8.250 nan 0.000 0.450 223 D N 0.374 120.846 120.400 0.121 0.000 2.277 223 D HA 0.011 4.651 4.640 0.000 0.000 0.209 223 D C 1.695 178.050 176.300 0.093 0.000 0.970 223 D CA 0.627 54.686 54.000 0.100 0.000 0.874 223 D CB 0.191 41.058 40.800 0.112 0.000 0.982 223 D HN 0.145 nan 8.370 nan 0.000 0.504 224 L N 0.789 122.095 121.223 0.138 0.000 2.477 224 L HA 0.194 4.534 4.340 0.000 0.000 0.220 224 L C 2.108 179.126 176.870 0.246 0.000 1.106 224 L CA 0.246 55.219 54.840 0.220 0.000 0.851 224 L CB -0.148 42.115 42.059 0.340 0.000 0.994 224 L HN -0.059 nan 8.230 nan 0.000 0.462 225 I N -0.413 120.274 120.570 0.195 0.000 2.423 225 I HA -0.292 3.879 4.170 0.000 0.000 0.254 225 I C 1.834 178.038 176.117 0.144 0.000 1.151 225 I CA 1.419 62.840 61.300 0.201 0.000 1.421 225 I CB 0.098 38.204 38.000 0.177 0.000 1.079 225 I HN 0.232 nan 8.210 nan 0.000 0.431 226 R N 0.068 120.610 120.500 0.070 0.000 2.509 226 R HA 0.183 4.523 4.340 0.000 0.000 0.300 226 R C 0.131 176.381 176.300 -0.083 0.000 0.985 226 R CA -0.185 55.926 56.100 0.017 0.000 1.092 226 R CB 0.312 30.626 30.300 0.022 0.000 1.237 226 R HN 0.324 nan 8.270 nan 0.000 0.546 227 E N 1.296 121.374 120.200 -0.203 0.000 2.343 227 E HA -0.017 4.333 4.350 0.000 0.000 0.269 227 E C -0.845 175.324 176.600 -0.719 0.000 1.047 227 E CA -0.375 55.745 56.400 -0.466 0.000 0.874 227 E CB 0.859 30.192 29.700 -0.612 0.000 1.033 227 E HN -0.091 nan 8.360 nan 0.000 0.409 228 D N 3.669 123.766 120.400 -0.505 0.000 2.339 228 D HA 0.053 4.693 4.640 0.000 0.000 0.241 228 D C -0.452 175.603 176.300 -0.408 0.000 1.183 228 D CA -0.179 53.621 54.000 -0.334 0.000 0.859 228 D CB 0.229 40.949 40.800 -0.133 0.000 1.067 228 D HN 0.361 nan 8.370 nan 0.000 0.484 229 F N 2.114 122.093 119.950 0.047 0.000 2.660 229 F HA 0.320 4.847 4.527 0.000 0.000 0.302 229 F C 1.697 177.501 175.800 0.006 0.000 1.103 229 F CA 0.277 58.244 58.000 -0.056 0.000 1.340 229 F CB -0.064 38.773 39.000 -0.273 0.000 1.048 229 F HN 0.566 nan 8.300 nan 0.000 0.551 230 G N 0.205 109.131 108.800 0.209 0.000 2.725 230 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 230 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 230 G C -0.749 174.348 174.900 0.329 0.000 1.357 230 G CA -1.008 44.216 45.100 0.206 0.000 0.866 230 G HN 0.054 nan 8.290 nan 0.000 0.548 231 D N 2.173 122.709 120.400 0.228 0.000 2.378 231 D HA 0.380 5.020 4.640 0.000 0.000 0.238 231 D C -1.241 175.195 176.300 0.227 0.000 1.180 231 D CA 0.192 54.304 54.000 0.187 0.000 0.895 231 D CB 0.538 41.414 40.800 0.127 0.000 1.192 231 D HN 0.371 nan 8.370 nan 0.000 0.438 232 P HA 0.212 nan 4.420 nan 0.000 0.275 232 P C -2.600 174.712 177.300 0.019 0.000 1.266 232 P CA -1.117 61.945 63.100 -0.063 0.000 0.793 232 P CB -0.090 31.530 31.700 -0.133 0.000 1.074 233 P HA 0.239 nan 4.420 nan 0.000 0.277 233 P C -0.720 176.740 177.300 0.267 0.000 1.240 233 P CA 0.152 63.291 63.100 0.065 0.000 0.798 233 P CB 0.844 32.574 31.700 0.051 0.000 0.979 234 H N 0.040 119.137 119.070 0.045 0.000 2.731 234 H HA 0.641 5.197 4.556 0.000 0.000 0.368 234 H C -0.733 174.584 175.328 -0.017 0.000 1.168 234 H CA -0.930 55.121 56.048 0.005 0.000 1.181 234 H CB 2.258 32.025 29.762 0.008 0.000 1.743 234 H HN 0.271 nan 8.280 nan 0.000 0.547 235 I N 2.020 122.619 120.570 0.048 0.000 2.686 235 I HA 0.241 4.411 4.170 0.000 0.000 0.295 235 I C -1.764 174.299 176.117 -0.089 0.000 1.114 235 I CA -0.672 60.611 61.300 -0.029 0.000 1.038 235 I CB 2.011 39.968 38.000 -0.071 0.000 1.238 235 I HN 0.372 nan 8.210 nan 0.000 0.420 236 L N 7.836 129.007 121.223 -0.088 0.000 2.346 236 L HA 0.720 5.060 4.340 0.000 0.000 0.276 236 L C -1.452 175.383 176.870 -0.058 0.000 1.006 236 L CA -0.125 54.664 54.840 -0.086 0.000 0.817 236 L CB 1.431 43.453 42.059 -0.062 0.000 1.272 236 L HN 0.477 nan 8.230 nan 0.000 0.421 237 I N 4.910 125.455 120.570 -0.042 0.000 2.498 237 I HA 0.415 4.585 4.170 0.000 0.000 0.290 237 I C -1.000 175.108 176.117 -0.014 0.000 1.032 237 I CA -0.921 60.372 61.300 -0.012 0.000 1.073 237 I CB 2.228 40.227 38.000 -0.002 0.000 1.251 237 I HN 0.207 nan 8.210 nan 0.000 0.426 238 V N 7.726 127.641 119.914 0.002 0.000 2.275 238 V HA 0.292 4.412 4.120 0.000 0.000 0.272 238 V C -2.222 173.841 176.094 -0.051 0.000 1.028 238 V CA -1.734 60.580 62.300 0.024 0.000 0.810 238 V CB 0.986 32.879 31.823 0.117 0.000 1.043 238 V HN 0.537 nan 8.190 nan 0.000 0.453 239 P HA 0.226 nan 4.420 nan 0.000 0.269 239 P C 0.529 177.866 177.300 0.062 0.000 1.215 239 P CA 0.377 63.401 63.100 -0.127 0.000 0.780 239 P CB 0.851 32.391 31.700 -0.266 0.000 0.898 240 G N 1.189 110.149 108.800 0.266 0.000 2.695 240 G HA2 0.279 4.239 3.960 0.000 0.000 0.213 240 G HA3 0.279 4.239 3.960 0.000 0.000 0.213 240 G C -0.614 174.307 174.900 0.036 0.000 1.406 240 G CA -0.554 44.567 45.100 0.035 0.000 1.049 240 G HN 0.466 nan 8.290 nan 0.000 0.573 241 K N -0.001 120.385 120.400 -0.023 0.000 2.416 241 K HA 0.246 4.566 4.320 0.000 0.000 0.283 241 K C -0.071 176.539 176.600 0.016 0.000 1.037 241 K CA -0.087 56.188 56.287 -0.019 0.000 0.995 241 K CB 0.038 32.507 32.500 -0.051 0.000 0.938 241 K HN 0.210 nan 8.250 nan 0.000 0.475 242 L N 4.341 125.576 121.223 0.021 0.000 2.371 242 L HA 0.222 4.562 4.340 0.000 0.000 0.272 242 L C 0.287 177.166 176.870 0.014 0.000 1.124 242 L CA -0.775 54.091 54.840 0.043 0.000 0.816 242 L CB 0.682 42.740 42.059 -0.001 0.000 1.129 242 L HN 0.687 nan 8.230 nan 0.000 0.448 243 H N 1.114 120.163 119.070 -0.035 0.000 2.547 243 H HA 0.203 4.759 4.556 0.000 0.000 0.362 243 H C 1.057 176.380 175.328 -0.009 0.000 1.181 243 H CA -0.035 56.016 56.048 0.005 0.000 1.376 243 H CB 1.185 30.981 29.762 0.056 0.000 1.488 243 H HN 0.481 nan 8.280 nan 0.000 0.583 244 I N 1.172 121.810 120.570 0.113 0.000 2.208 244 I HA -0.270 3.900 4.170 0.000 0.000 0.245 244 I C 2.327 178.492 176.117 0.080 0.000 1.097 244 I CA 1.172 62.515 61.300 0.072 0.000 1.363 244 I CB -0.186 37.851 38.000 0.061 0.000 1.051 244 I HN 0.424 nan 8.210 nan 0.000 0.413 245 V N 0.942 120.927 119.914 0.119 0.000 2.490 245 V HA -0.256 3.864 4.120 0.000 0.000 0.250 245 V C 2.247 178.370 176.094 0.049 0.000 1.061 245 V CA 2.004 64.366 62.300 0.103 0.000 1.064 245 V CB -0.320 31.596 31.823 0.155 0.000 0.670 245 V HN 0.441 nan 8.190 nan 0.000 0.461 246 E N 0.293 120.468 120.200 -0.043 0.000 2.047 246 E HA -0.135 4.215 4.350 0.000 0.000 0.191 246 E C 2.341 178.930 176.600 -0.018 0.000 0.987 246 E CA 1.265 57.590 56.400 -0.125 0.000 0.799 246 E CB -0.405 29.155 29.700 -0.232 0.000 0.752 246 E HN 0.688 nan 8.360 nan 0.000 0.449 247 A N 1.670 124.486 122.820 -0.006 0.000 1.908 247 A HA -0.267 4.053 4.320 0.000 0.000 0.218 247 A C 1.949 179.546 177.584 0.022 0.000 1.181 247 A CA 1.631 53.666 52.037 -0.002 0.000 0.627 247 A CB -0.507 18.492 19.000 -0.002 0.000 0.818 247 A HN 0.183 nan 8.150 nan 0.000 0.445 248 E N -1.768 118.458 120.200 0.043 0.000 2.085 248 E HA -0.243 4.107 4.350 0.000 0.000 0.194 248 E C 1.902 178.536 176.600 0.056 0.000 0.994 248 E CA 1.616 58.042 56.400 0.043 0.000 0.801 248 E CB -0.329 29.403 29.700 0.054 0.000 0.743 248 E HN 0.799 nan 8.360 nan 0.000 0.453 249 Y N 1.359 121.638 120.300 -0.035 0.000 2.163 249 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 249 Y C 2.000 177.868 175.900 -0.054 0.000 1.136 249 Y CA 1.270 59.347 58.100 -0.039 0.000 1.147 249 Y CB -0.145 38.291 38.460 -0.040 0.000 0.987 249 Y HN -0.062 nan 8.280 nan 0.000 0.509 250 L N -1.272 120.056 121.223 0.174 0.000 2.079 250 L HA -0.246 4.094 4.340 0.000 0.000 0.210 250 L C 2.294 179.142 176.870 -0.036 0.000 1.081 250 L CA 1.204 56.081 54.840 0.062 0.000 0.752 250 L CB -0.795 41.263 42.059 -0.002 0.000 0.896 250 L HN 0.131 nan 8.230 nan 0.000 0.433 251 V N -0.661 119.228 119.914 -0.042 0.000 2.323 251 V HA -0.189 3.931 4.120 0.000 0.000 0.244 251 V C 2.497 178.539 176.094 -0.086 0.000 1.041 251 V CA 1.543 63.807 62.300 -0.060 0.000 1.025 251 V CB -0.370 31.428 31.823 -0.041 0.000 0.656 251 V HN 0.398 nan 8.190 nan 0.000 0.451 252 E N -0.261 119.871 120.200 -0.114 0.000 2.107 252 E HA -0.072 4.278 4.350 0.000 0.000 0.191 252 E C 2.029 178.499 176.600 -0.217 0.000 0.982 252 E CA 1.105 57.415 56.400 -0.150 0.000 0.809 252 E CB 0.027 29.634 29.700 -0.154 0.000 0.756 252 E HN 0.456 nan 8.360 nan 0.000 0.459 253 I N -0.674 119.693 120.570 -0.340 0.000 3.616 253 I HA 0.105 4.275 4.170 0.000 0.000 0.296 253 I C 1.721 177.717 176.117 -0.201 0.000 1.226 253 I CA 0.417 61.489 61.300 -0.379 0.000 1.394 253 I CB -0.609 36.875 38.000 -0.860 0.000 1.171 253 I HN -0.145 nan 8.210 nan 0.000 0.442 254 A N 0.322 123.061 122.820 -0.134 0.000 2.387 254 A HA 0.505 4.825 4.320 0.000 0.000 0.234 254 A C 1.628 179.181 177.584 -0.052 0.000 1.253 254 A CA 0.465 52.468 52.037 -0.056 0.000 0.894 254 A CB -0.524 18.470 19.000 -0.011 0.000 0.963 254 A HN 0.484 nan 8.150 nan 0.000 0.508 255 G N -0.630 108.129 108.800 -0.068 0.000 2.249 255 G HA2 0.035 3.995 3.960 0.000 0.000 0.273 255 G HA3 0.035 3.995 3.960 0.000 0.000 0.273 255 G C 0.513 175.376 174.900 -0.061 0.000 1.036 255 G CA 0.573 45.639 45.100 -0.056 0.000 0.824 255 G HN 1.557 nan 8.290 nan 0.000 0.504 256 A N -0.128 122.645 122.820 -0.078 0.000 2.346 256 A HA 0.690 5.010 4.320 0.000 0.000 0.252 256 A C -1.388 176.132 177.584 -0.107 0.000 1.089 256 A CA -0.884 51.084 52.037 -0.115 0.000 0.797 256 A CB 0.320 19.244 19.000 -0.127 0.000 1.047 256 A HN 0.217 nan 8.150 nan 0.000 0.494 257 P HA 0.140 nan 4.420 nan 0.000 0.267 257 P C 0.427 177.702 177.300 -0.042 0.000 1.209 257 P CA 0.016 63.069 63.100 -0.077 0.000 0.763 257 P CB 0.422 32.072 31.700 -0.083 0.000 0.816 258 R N 2.752 123.243 120.500 -0.015 0.000 2.249 258 R HA -0.187 4.153 4.340 0.000 0.000 0.230 258 R C 1.798 178.103 176.300 0.008 0.000 1.121 258 R CA 1.309 57.405 56.100 -0.008 0.000 0.997 258 R CB -0.128 30.170 30.300 -0.004 0.000 0.867 258 R HN 0.664 nan 8.270 nan 0.000 0.465 259 E N 1.217 121.436 120.200 0.032 0.000 2.268 259 E HA -0.175 4.175 4.350 0.000 0.000 0.195 259 E C 1.818 178.447 176.600 0.049 0.000 0.995 259 E CA 1.049 57.479 56.400 0.050 0.000 0.836 259 E CB -0.449 29.304 29.700 0.088 0.000 0.763 259 E HN 0.585 nan 8.360 nan 0.000 0.491 260 I N -1.345 119.244 120.570 0.031 0.000 3.001 260 I HA -0.102 4.068 4.170 0.000 0.000 0.268 260 I C 2.055 178.176 176.117 0.005 0.000 1.267 260 I CA 0.525 61.836 61.300 0.018 0.000 1.472 260 I CB -0.241 37.740 38.000 -0.032 0.000 1.089 260 I HN 0.004 nan 8.210 nan 0.000 0.468 261 L N 1.039 122.264 121.223 0.004 0.000 2.131 261 L HA -0.055 4.285 4.340 0.000 0.000 0.210 261 L C 1.426 178.301 176.870 0.008 0.000 1.092 261 L CA 1.033 55.876 54.840 0.005 0.000 0.759 261 L CB -0.449 41.612 42.059 0.004 0.000 0.903 261 L HN 0.229 nan 8.230 nan 0.000 0.435 262 R N 0.781 121.288 120.500 0.011 0.000 2.893 262 R HA 0.212 4.552 4.340 0.000 0.000 0.243 262 R C -0.515 175.789 176.300 0.006 0.000 1.481 262 R CA -0.376 55.729 56.100 0.009 0.000 1.250 262 R CB 0.043 30.349 30.300 0.011 0.000 1.213 262 R HN 0.002 nan 8.270 nan 0.000 0.609 263 V N 2.407 122.321 119.914 -0.000 0.000 2.811 263 V HA -0.032 4.088 4.120 0.000 0.000 0.302 263 V C 0.772 176.859 176.094 -0.012 0.000 1.063 263 V CA -0.217 62.078 62.300 -0.008 0.000 1.088 263 V CB 0.823 32.635 31.823 -0.019 0.000 0.982 263 V HN 0.610 nan 8.190 nan 0.000 0.485 264 N N 3.198 121.889 118.700 -0.015 0.000 2.645 264 N HA 0.258 4.998 4.740 0.000 0.000 0.233 264 N C -0.041 175.453 175.510 -0.027 0.000 1.058 264 N CA -0.193 52.846 53.050 -0.017 0.000 0.942 264 N CB 1.340 39.819 38.487 -0.014 0.000 1.210 264 N HN 0.620 nan 8.380 nan 0.000 0.512 265 V N 0.000 119.897 119.914 -0.029 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 265 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556