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 1kia_1_B DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHRNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.270 177.300 -0.049 0.000 1.155 18 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 18 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 19 D N 1.610 121.980 120.400 -0.050 0.000 2.182 19 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 19 D C 1.204 177.502 176.300 -0.004 0.000 0.986 19 D CA 2.076 56.051 54.000 -0.042 0.000 0.847 19 D CB 0.336 41.117 40.800 -0.033 0.000 0.942 19 D HN 0.644 nan 8.370 nan 0.000 0.467 20 Q N -2.943 116.820 119.800 -0.061 0.000 2.253 20 Q HA -0.300 4.040 4.340 -0.000 0.000 0.186 20 Q C 0.098 175.885 176.000 -0.355 0.000 0.624 20 Q CA 1.386 57.086 55.803 -0.172 0.000 1.417 20 Q CB -1.357 27.268 28.738 -0.189 0.000 1.543 20 Q HN 0.528 nan 8.270 nan 0.000 0.809 21 Y N -2.661 117.543 120.300 -0.161 0.000 2.527 21 Y HA 0.480 5.030 4.550 -0.000 0.000 0.247 21 Y C 1.637 177.462 175.900 -0.125 0.000 1.138 21 Y CA 0.389 58.383 58.100 -0.177 0.000 1.228 21 Y CB 0.378 38.685 38.460 -0.255 0.000 1.252 21 Y HN 0.260 nan 8.280 nan 0.000 0.531 22 A N 0.912 123.743 122.820 0.018 0.000 1.917 22 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 22 A C 2.074 179.656 177.584 -0.005 0.000 1.182 22 A CA 2.320 54.355 52.037 -0.003 0.000 0.633 22 A CB -0.675 18.313 19.000 -0.020 0.000 0.819 22 A HN 0.554 nan 8.150 nan 0.000 0.448 23 D N -1.246 119.144 120.400 -0.016 0.000 2.221 23 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 23 D C 1.418 177.722 176.300 0.006 0.000 0.982 23 D CA 1.751 55.747 54.000 -0.006 0.000 0.857 23 D CB -0.912 39.883 40.800 -0.009 0.000 0.934 23 D HN 1.054 nan 8.370 nan 0.000 0.475 24 G N 0.856 109.660 108.800 0.007 0.000 2.184 24 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.264 24 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.264 24 G C 0.960 175.865 174.900 0.008 0.000 0.975 24 G CA 0.884 46.002 45.100 0.030 0.000 0.642 24 G HN 0.523 nan 8.290 nan 0.000 0.536 25 E N 0.922 121.110 120.200 -0.020 0.000 2.072 25 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 25 E C 2.718 179.207 176.600 -0.186 0.000 0.985 25 E CA 2.363 58.748 56.400 -0.025 0.000 0.801 25 E CB -0.734 28.996 29.700 0.051 0.000 0.750 25 E HN 0.962 nan 8.360 nan 0.000 0.452 26 A N 0.745 123.343 122.820 -0.371 0.000 1.898 26 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 26 A C 2.436 179.871 177.584 -0.249 0.000 1.181 26 A CA 1.962 53.541 52.037 -0.762 0.000 0.620 26 A CB -0.975 17.603 19.000 -0.703 0.000 0.819 26 A HN 0.369 nan 8.150 nan 0.000 0.442 27 A N -0.207 122.539 122.820 -0.123 0.000 1.902 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 27 A C 2.240 179.672 177.584 -0.254 0.000 1.181 27 A CA 1.744 53.699 52.037 -0.136 0.000 0.623 27 A CB -0.550 18.454 19.000 0.007 0.000 0.818 27 A HN 0.548 nan 8.150 nan 0.000 0.443 28 R N -0.080 120.357 120.500 -0.105 0.000 2.117 28 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 28 R C 1.369 177.629 176.300 -0.067 0.000 1.143 28 R CA 2.147 58.216 56.100 -0.052 0.000 0.968 28 R CB -0.256 30.076 30.300 0.054 0.000 0.863 28 R HN 0.557 nan 8.270 nan 0.000 0.444 29 V N -3.673 116.222 119.914 -0.033 0.000 3.319 29 V HA 0.095 4.215 4.120 -0.000 0.000 0.317 29 V C 1.605 177.761 176.094 0.103 0.000 1.411 29 V CA -0.588 61.737 62.300 0.043 0.000 1.112 29 V CB -0.528 31.358 31.823 0.105 0.000 1.031 29 V HN 0.351 nan 8.190 nan 0.000 0.448 30 W N 2.390 123.607 121.300 -0.139 0.000 2.321 30 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 30 W C 2.490 179.072 176.519 0.105 0.000 1.217 30 W CA 2.672 60.020 57.345 0.005 0.000 1.257 30 W CB 0.039 29.469 29.460 -0.051 0.000 1.145 30 W HN 0.547 nan 8.180 nan 0.000 0.509 31 Q N -0.323 119.554 119.800 0.128 0.000 2.112 31 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 31 Q C 1.977 178.004 176.000 0.045 0.000 0.987 31 Q CA 1.315 57.161 55.803 0.071 0.000 0.858 31 Q CB -1.382 27.392 28.738 0.060 0.000 0.905 31 Q HN 0.279 nan 8.270 nan 0.000 0.420 32 L N -0.216 121.048 121.223 0.069 0.000 2.156 32 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 32 L C 2.300 179.242 176.870 0.120 0.000 1.095 32 L CA 1.346 56.240 54.840 0.090 0.000 0.770 32 L CB -1.366 40.761 42.059 0.114 0.000 0.914 32 L HN 0.274 nan 8.230 nan 0.000 0.439 33 Y N -0.392 119.851 120.300 -0.094 0.000 2.184 33 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 33 Y C 2.559 178.399 175.900 -0.099 0.000 1.129 33 Y CA 1.184 59.182 58.100 -0.170 0.000 1.144 33 Y CB 0.151 38.304 38.460 -0.511 0.000 0.995 33 Y HN 0.030 nan 8.280 nan 0.000 0.513 34 I N 0.042 120.461 120.570 -0.253 0.000 2.286 34 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 34 I C 1.725 177.785 176.117 -0.094 0.000 1.115 34 I CA 1.322 62.508 61.300 -0.191 0.000 1.392 34 I CB -0.859 37.070 38.000 -0.118 0.000 1.065 34 I HN 0.611 nan 8.210 nan 0.000 0.418 35 G N 0.651 109.430 108.800 -0.036 0.000 2.520 35 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 35 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 35 G C -0.151 174.750 174.900 0.001 0.000 1.161 35 G CA 0.072 45.171 45.100 -0.002 0.000 0.946 35 G HN 0.318 nan 8.290 nan 0.000 0.565 36 D N 1.700 122.098 120.400 -0.003 0.000 2.374 36 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 36 D C 1.994 178.288 176.300 -0.010 0.000 1.229 36 D CA 0.964 54.962 54.000 -0.002 0.000 0.895 36 D CB 0.901 41.697 40.800 -0.006 0.000 1.046 36 D HN 0.668 nan 8.370 nan 0.000 0.498 37 T N 3.395 117.951 114.554 0.003 0.000 2.759 37 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 37 T C 1.688 176.377 174.700 -0.018 0.000 1.042 37 T CA 1.190 63.294 62.100 0.006 0.000 1.140 37 T CB 0.111 69.003 68.868 0.039 0.000 0.864 37 T HN 0.370 nan 8.240 nan 0.000 0.455 38 R N 1.130 121.618 120.500 -0.019 0.000 2.081 38 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 38 R C 3.038 179.299 176.300 -0.065 0.000 1.131 38 R CA 1.540 57.616 56.100 -0.040 0.000 0.960 38 R CB -0.905 29.379 30.300 -0.026 0.000 0.856 38 R HN 0.500 nan 8.270 nan 0.000 0.436 39 S N 0.825 116.494 115.700 -0.051 0.000 2.402 39 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 39 S C 2.080 176.633 174.600 -0.077 0.000 1.021 39 S CA 1.301 59.466 58.200 -0.058 0.000 0.974 39 S CB -0.043 63.135 63.200 -0.037 0.000 0.800 39 S HN 0.416 nan 8.310 nan 0.000 0.484 40 R N -0.080 120.379 120.500 -0.067 0.000 2.057 40 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 40 R C 2.338 178.553 176.300 -0.141 0.000 1.136 40 R CA 1.970 58.036 56.100 -0.056 0.000 0.952 40 R CB -1.445 28.843 30.300 -0.021 0.000 0.848 40 R HN 0.304 nan 8.270 nan 0.000 0.430 41 T N -0.102 114.341 114.554 -0.186 0.000 2.977 41 T HA 0.019 4.368 4.350 -0.000 0.000 0.271 41 T C 1.683 176.077 174.700 -0.510 0.000 1.105 41 T CA 1.039 62.894 62.100 -0.408 0.000 1.116 41 T CB -0.311 68.431 68.868 -0.211 0.000 0.878 41 T HN 0.516 nan 8.240 nan 0.000 0.509 42 A N 0.589 123.226 122.820 -0.306 0.000 1.908 42 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 42 A C 1.241 178.637 177.584 -0.314 0.000 1.181 42 A CA 1.054 52.943 52.037 -0.246 0.000 0.627 42 A CB -0.312 18.598 19.000 -0.149 0.000 0.818 42 A HN 0.578 nan 8.150 nan 0.000 0.445 43 E N -1.986 118.004 120.200 -0.351 0.000 2.392 43 E HA 0.281 4.631 4.350 -0.000 0.000 0.259 43 E C 0.532 176.741 176.600 -0.652 0.000 1.108 43 E CA 0.404 56.625 56.400 -0.299 0.000 0.916 43 E CB 0.068 29.703 29.700 -0.109 0.000 0.989 43 E HN 0.609 nan 8.360 nan 0.000 0.432 44 Y N 0.434 120.487 120.300 -0.413 0.000 4.824 44 Y HA -0.447 4.102 4.550 -0.000 0.000 0.218 44 Y C 1.218 176.929 175.900 -0.315 0.000 1.004 44 Y CA 1.776 59.477 58.100 -0.664 0.000 1.912 44 Y CB -1.678 35.582 38.460 -1.999 0.000 1.603 44 Y HN 0.567 nan 8.280 nan 0.000 0.556 45 K N 1.648 121.723 120.400 -0.541 0.000 2.057 45 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 45 K C 2.341 178.879 176.600 -0.103 0.000 1.049 45 K CA 1.682 57.780 56.287 -0.315 0.000 0.931 45 K CB -0.675 31.636 32.500 -0.316 0.000 0.714 45 K HN 0.516 nan 8.250 nan 0.000 0.440 46 A N 0.548 123.321 122.820 -0.079 0.000 1.883 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 46 A C 2.119 179.737 177.584 0.057 0.000 1.186 46 A CA 1.595 53.627 52.037 -0.008 0.000 0.624 46 A CB -1.262 17.738 19.000 -0.000 0.000 0.822 46 A HN 0.755 nan 8.150 nan 0.000 0.444 47 W N 0.129 121.383 121.300 -0.076 0.000 2.378 47 W HA -0.095 4.565 4.660 -0.000 0.000 0.313 47 W C 1.776 178.306 176.519 0.018 0.000 1.197 47 W CA 1.646 58.985 57.345 -0.010 0.000 1.304 47 W CB -0.410 29.064 29.460 0.022 0.000 1.148 47 W HN 0.278 nan 8.180 nan 0.000 0.494 48 L N 0.654 122.005 121.223 0.212 0.000 1.990 48 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 48 L C 2.310 179.067 176.870 -0.189 0.000 1.072 48 L CA 1.926 56.759 54.840 -0.012 0.000 0.755 48 L CB -1.509 40.681 42.059 0.219 0.000 0.889 48 L HN 0.057 nan 8.230 nan 0.000 0.432 49 L N -0.130 121.046 121.223 -0.078 0.000 2.012 49 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 49 L C 2.586 179.438 176.870 -0.029 0.000 1.073 49 L CA 2.056 56.892 54.840 -0.006 0.000 0.748 49 L CB -2.062 40.027 42.059 0.050 0.000 0.891 49 L HN 0.418 nan 8.230 nan 0.000 0.431 50 G N -0.661 108.081 108.800 -0.097 0.000 2.476 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 50 G C 1.666 176.462 174.900 -0.172 0.000 1.164 50 G CA 1.054 46.086 45.100 -0.114 0.000 0.768 50 G HN 0.374 nan 8.290 nan 0.000 0.560 51 L N 0.614 121.607 121.223 -0.384 0.000 2.012 51 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 51 L C 2.719 179.519 176.870 -0.116 0.000 1.073 51 L CA 1.455 56.069 54.840 -0.377 0.000 0.748 51 L CB -0.574 40.947 42.059 -0.897 0.000 0.891 51 L HN 0.245 nan 8.230 nan 0.000 0.431 52 L N -0.654 120.487 121.223 -0.138 0.000 1.989 52 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 52 L C 2.888 179.823 176.870 0.107 0.000 1.071 52 L CA 1.471 56.305 54.840 -0.010 0.000 0.749 52 L CB -0.733 41.302 42.059 -0.040 0.000 0.890 52 L HN 0.288 nan 8.230 nan 0.000 0.431 53 R N -0.190 120.380 120.500 0.117 0.000 2.073 53 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 53 R C 2.124 178.431 176.300 0.011 0.000 1.134 53 R CA 1.125 57.267 56.100 0.069 0.000 0.952 53 R CB -0.752 29.575 30.300 0.044 0.000 0.850 53 R HN 0.483 nan 8.270 nan 0.000 0.433 54 Q N 0.733 120.523 119.800 -0.015 0.000 2.197 54 Q HA -0.187 4.153 4.340 -0.000 0.000 0.207 54 Q C 0.492 176.354 176.000 -0.231 0.000 0.984 54 Q CA 1.628 57.363 55.803 -0.113 0.000 0.869 54 Q CB 0.002 28.661 28.738 -0.132 0.000 0.906 54 Q HN 0.559 nan 8.270 nan 0.000 0.426 55 H N -1.950 117.083 119.070 -0.062 0.000 2.505 55 H HA 0.279 4.835 4.556 -0.000 0.000 0.286 55 H C 0.406 175.692 175.328 -0.071 0.000 1.072 55 H CA 0.438 56.452 56.048 -0.056 0.000 1.141 55 H CB 0.594 30.319 29.762 -0.062 0.000 1.550 55 H HN 0.333 nan 8.280 nan 0.000 0.547 56 G N 1.115 109.910 108.800 -0.008 0.000 2.386 56 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.295 56 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.295 56 G C -0.190 174.459 174.900 -0.418 0.000 0.979 56 G CA 0.326 45.366 45.100 -0.099 0.000 1.193 56 G HN 0.466 nan 8.290 nan 0.000 0.508 57 C N 1.280 120.387 119.300 -0.321 0.000 2.295 57 C HA 0.659 5.119 4.460 -0.000 0.000 0.331 57 C C 1.234 176.057 174.990 -0.277 0.000 1.280 57 C CA -0.709 58.140 59.018 -0.282 0.000 1.746 57 C CB 0.480 28.219 27.740 -0.001 0.000 2.328 57 C HN 0.673 nan 8.230 nan 0.000 0.521 58 H N 0.403 119.604 119.070 0.218 0.000 2.800 58 H HA 0.198 4.754 4.556 -0.000 0.000 0.257 58 H C 0.595 176.079 175.328 0.260 0.000 0.967 58 H CA -0.012 56.157 56.048 0.202 0.000 1.192 58 H CB 0.287 30.084 29.762 0.058 0.000 1.441 58 H HN 0.487 nan 8.280 nan 0.000 0.461 59 R N 2.155 122.835 120.500 0.300 0.000 2.204 59 R HA 0.418 4.758 4.340 -0.000 0.000 0.341 59 R C -1.061 175.449 176.300 0.350 0.000 1.035 59 R CA -0.269 56.023 56.100 0.318 0.000 0.887 59 R CB 1.028 31.480 30.300 0.253 0.000 1.114 59 R HN -0.106 nan 8.270 nan 0.000 0.473 60 V N 5.673 125.756 119.914 0.282 0.000 2.448 60 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 60 V C -0.601 175.471 176.094 -0.037 0.000 1.025 60 V CA -0.942 61.420 62.300 0.103 0.000 0.859 60 V CB 1.747 33.546 31.823 -0.040 0.000 0.988 60 V HN 0.508 nan 8.190 nan 0.000 0.431 61 L N 4.027 125.057 121.223 -0.321 0.000 2.296 61 L HA 0.703 5.043 4.340 -0.000 0.000 0.286 61 L C -0.641 176.078 176.870 -0.252 0.000 1.023 61 L CA 0.135 54.622 54.840 -0.589 0.000 0.812 61 L CB 1.572 42.748 42.059 -1.472 0.000 1.223 61 L HN 0.680 nan 8.230 nan 0.000 0.421 62 D N 3.401 123.734 120.400 -0.111 0.000 2.441 62 D HA 0.225 4.865 4.640 -0.000 0.000 0.231 62 D C 0.752 177.081 176.300 0.049 0.000 1.073 62 D CA -0.305 53.692 54.000 -0.005 0.000 0.850 62 D CB 1.510 42.348 40.800 0.063 0.000 1.062 62 D HN 0.406 nan 8.370 nan 0.000 0.524 63 V N 1.928 121.895 119.914 0.090 0.000 3.406 63 V HA 0.349 4.469 4.120 -0.000 0.000 0.263 63 V C 1.185 177.539 176.094 0.433 0.000 1.172 63 V CA 0.833 63.288 62.300 0.258 0.000 1.140 63 V CB -0.279 31.714 31.823 0.282 0.000 0.784 63 V HN 0.499 nan 8.190 nan 0.000 0.467 64 A N -1.078 121.918 122.820 0.293 0.000 2.793 64 A HA 0.310 4.630 4.320 -0.000 0.000 0.301 64 A C 1.597 179.267 177.584 0.143 0.000 1.172 64 A CA 0.420 52.632 52.037 0.292 0.000 0.973 64 A CB -0.721 18.462 19.000 0.305 0.000 1.164 64 A HN 0.517 nan 8.150 nan 0.000 0.542 65 C N -0.544 118.826 119.300 0.117 0.000 2.369 65 C HA -0.012 4.448 4.460 -0.000 0.000 0.273 65 C C 2.376 177.414 174.990 0.081 0.000 1.172 65 C CA 2.198 61.285 59.018 0.115 0.000 1.791 65 C CB -1.304 26.500 27.740 0.106 0.000 2.086 65 C HN 1.790 nan 8.230 nan 0.000 0.459 66 G N -0.602 108.181 108.800 -0.030 0.000 2.611 66 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.301 66 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.301 66 G C 0.899 175.784 174.900 -0.026 0.000 1.233 66 G CA 1.817 46.839 45.100 -0.131 0.000 0.993 66 G HN 1.387 nan 8.290 nan 0.000 0.553 67 T N -1.218 113.370 114.554 0.057 0.000 3.129 67 T HA 0.450 4.800 4.350 -0.000 0.000 0.251 67 T C 2.205 177.066 174.700 0.269 0.000 1.117 67 T CA 1.462 63.669 62.100 0.178 0.000 1.034 67 T CB 0.221 69.220 68.868 0.219 0.000 0.968 67 T HN 2.741 nan 8.240 nan 0.000 0.526 68 G N 0.572 109.535 108.800 0.271 0.000 2.159 68 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.227 68 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.227 68 G C 0.854 175.916 174.900 0.270 0.000 0.986 68 G CA 0.028 45.357 45.100 0.383 0.000 0.651 68 G HN 0.481 nan 8.290 nan 0.000 0.523 69 V N 1.118 121.164 119.914 0.221 0.000 2.226 69 V HA -0.304 3.816 4.120 -0.000 0.000 0.254 69 V C 2.433 178.593 176.094 0.109 0.000 1.065 69 V CA 2.783 65.182 62.300 0.164 0.000 1.039 69 V CB -0.466 31.456 31.823 0.165 0.000 0.653 69 V HN 0.490 nan 8.190 nan 0.000 0.450 70 D N -0.757 119.708 120.400 0.107 0.000 2.234 70 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 70 D C 2.375 178.670 176.300 -0.009 0.000 0.962 70 D CA 1.202 55.245 54.000 0.072 0.000 0.855 70 D CB 0.099 40.961 40.800 0.103 0.000 0.951 70 D HN 0.421 nan 8.370 nan 0.000 0.500 71 S N 0.712 116.418 115.700 0.010 0.000 2.355 71 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 71 S C 2.177 176.524 174.600 -0.421 0.000 1.031 71 S CA 0.310 58.448 58.200 -0.103 0.000 0.993 71 S CB 0.016 63.329 63.200 0.189 0.000 0.859 71 S HN 0.205 nan 8.310 nan 0.000 0.453 72 I N 1.485 121.843 120.570 -0.353 0.000 2.163 72 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 72 I C 2.599 178.581 176.117 -0.224 0.000 1.085 72 I CA 1.280 62.352 61.300 -0.381 0.000 1.347 72 I CB -0.286 37.719 38.000 0.009 0.000 1.044 72 I HN 0.361 nan 8.210 nan 0.000 0.408 73 M N 0.548 120.082 119.600 -0.111 0.000 2.080 73 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 73 M C 2.334 178.579 176.300 -0.092 0.000 1.068 73 M CA 2.021 57.279 55.300 -0.070 0.000 1.109 73 M CB -0.239 32.332 32.600 -0.048 0.000 1.342 73 M HN 0.243 nan 8.290 nan 0.000 0.405 74 L N -0.613 120.520 121.223 -0.150 0.000 2.141 74 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 74 L C 2.372 179.209 176.870 -0.054 0.000 1.094 74 L CA 0.690 55.456 54.840 -0.122 0.000 0.763 74 L CB -0.674 41.227 42.059 -0.265 0.000 0.908 74 L HN 0.176 nan 8.230 nan 0.000 0.437 75 V N 0.080 119.797 119.914 -0.329 0.000 2.270 75 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 75 V C 2.338 178.244 176.094 -0.312 0.000 1.043 75 V CA 1.786 63.792 62.300 -0.489 0.000 1.014 75 V CB -0.425 30.712 31.823 -1.143 0.000 0.645 75 V HN 0.463 nan 8.190 nan 0.000 0.447 76 E N -0.252 119.810 120.200 -0.230 0.000 2.160 76 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 76 E C 1.795 178.394 176.600 -0.002 0.000 0.991 76 E CA 0.986 57.365 56.400 -0.035 0.000 0.810 76 E CB -0.113 29.621 29.700 0.055 0.000 0.742 76 E HN 0.501 nan 8.360 nan 0.000 0.466 77 E N -0.365 119.859 120.200 0.041 0.000 2.463 77 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 77 E C 1.027 177.627 176.600 -0.001 0.000 1.083 77 E CA 0.521 56.977 56.400 0.094 0.000 0.872 77 E CB 0.353 30.213 29.700 0.266 0.000 0.966 77 E HN 0.427 nan 8.360 nan 0.000 0.491 78 G N 0.686 109.464 108.800 -0.038 0.000 2.179 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 78 G C 0.180 174.983 174.900 -0.162 0.000 0.977 78 G CA 0.083 45.107 45.100 -0.127 0.000 0.641 78 G HN 0.235 nan 8.290 nan 0.000 0.533 79 F N 0.940 120.857 119.950 -0.056 0.000 2.403 79 F HA 0.597 5.124 4.527 -0.000 0.000 0.320 79 F C 1.253 177.039 175.800 -0.024 0.000 1.176 79 F CA 0.288 58.278 58.000 -0.017 0.000 1.206 79 F CB 1.434 40.416 39.000 -0.030 0.000 1.235 79 F HN 0.026 nan 8.300 nan 0.000 0.565 80 S N 2.269 118.114 115.700 0.241 0.000 2.543 80 S HA 0.479 4.949 4.470 -0.000 0.000 0.299 80 S C -0.933 173.791 174.600 0.206 0.000 1.125 80 S CA -0.683 57.620 58.200 0.172 0.000 1.098 80 S CB -0.248 63.051 63.200 0.166 0.000 1.063 80 S HN 0.557 nan 8.310 nan 0.000 0.493 81 V N 3.991 123.996 119.914 0.151 0.000 2.630 81 V HA 0.946 5.066 4.120 -0.000 0.000 0.305 81 V C -0.194 176.083 176.094 0.306 0.000 1.046 81 V CA -0.199 62.199 62.300 0.163 0.000 0.934 81 V CB 1.698 33.528 31.823 0.011 0.000 1.003 81 V HN 0.799 nan 8.190 nan 0.000 0.451 82 T N 2.750 117.460 114.554 0.260 0.000 2.848 82 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 82 T C -0.451 174.352 174.700 0.173 0.000 0.995 82 T CA -0.317 61.936 62.100 0.256 0.000 0.970 82 T CB 1.367 70.383 68.868 0.247 0.000 0.976 82 T HN 1.059 nan 8.240 nan 0.000 0.441 83 S N 2.733 118.553 115.700 0.201 0.000 2.482 83 S HA 0.789 5.259 4.470 -0.000 0.000 0.303 83 S C 0.011 174.642 174.600 0.052 0.000 1.091 83 S CA -0.767 57.526 58.200 0.155 0.000 1.057 83 S CB 1.423 64.811 63.200 0.312 0.000 1.031 83 S HN 1.234 nan 8.310 nan 0.000 0.485 84 V N -0.746 119.197 119.914 0.047 0.000 3.001 84 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 84 V C -1.091 175.013 176.094 0.017 0.000 1.099 84 V CA -0.653 61.659 62.300 0.021 0.000 0.989 84 V CB 2.126 33.972 31.823 0.037 0.000 1.040 84 V HN 0.891 nan 8.190 nan 0.000 0.434 85 D N 0.595 120.965 120.400 -0.051 0.000 2.685 85 D HA 0.527 5.167 4.640 -0.000 0.000 0.236 85 D C 0.265 176.449 176.300 -0.194 0.000 1.233 85 D CA 0.167 54.092 54.000 -0.125 0.000 0.760 85 D CB 2.475 43.199 40.800 -0.127 0.000 1.410 85 D HN 0.866 nan 8.370 nan 0.000 0.439 86 A N 1.467 124.106 122.820 -0.301 0.000 2.081 86 A HA 0.117 4.437 4.320 -0.000 0.000 0.214 86 A C 1.031 178.482 177.584 -0.221 0.000 1.158 86 A CA 0.718 52.591 52.037 -0.274 0.000 0.724 86 A CB 0.104 18.887 19.000 -0.362 0.000 0.826 86 A HN 0.259 nan 8.150 nan 0.000 0.463 87 S N 1.048 116.594 115.700 -0.258 0.000 2.430 87 S HA 0.274 4.744 4.470 -0.000 0.000 0.289 87 S C 0.659 175.164 174.600 -0.158 0.000 1.143 87 S CA -0.096 57.979 58.200 -0.207 0.000 1.067 87 S CB 0.482 63.503 63.200 -0.297 0.000 0.964 87 S HN 0.469 nan 8.310 nan 0.000 0.485 88 D N 4.899 125.232 120.400 -0.111 0.000 2.347 88 D HA -0.041 4.599 4.640 -0.000 0.000 0.215 88 D C 1.212 177.468 176.300 -0.072 0.000 0.976 88 D CA 0.683 54.627 54.000 -0.094 0.000 0.884 88 D CB 0.091 40.840 40.800 -0.086 0.000 0.915 88 D HN 0.473 nan 8.370 nan 0.000 0.526 89 K N -0.346 120.025 120.400 -0.048 0.000 2.167 89 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 89 K C 2.008 178.676 176.600 0.114 0.000 1.052 89 K CA 0.498 56.798 56.287 0.022 0.000 0.956 89 K CB 0.057 32.582 32.500 0.041 0.000 0.735 89 K HN 0.270 nan 8.250 nan 0.000 0.451 90 M N 0.064 119.657 119.600 -0.010 0.000 2.276 90 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 90 M C 2.112 178.453 176.300 0.068 0.000 1.098 90 M CA 0.719 56.007 55.300 -0.020 0.000 1.167 90 M CB -0.493 31.908 32.600 -0.332 0.000 1.337 90 M HN 0.013 nan 8.290 nan 0.000 0.446 91 L N 1.665 122.864 121.223 -0.040 0.000 2.081 91 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 91 L C 2.440 179.287 176.870 -0.038 0.000 1.080 91 L CA 1.972 56.785 54.840 -0.044 0.000 0.754 91 L CB -1.084 40.920 42.059 -0.093 0.000 0.893 91 L HN 0.363 nan 8.230 nan 0.000 0.433 92 K N -1.956 118.400 120.400 -0.073 0.000 2.286 92 K HA -0.252 4.068 4.320 -0.000 0.000 0.203 92 K C 1.862 178.307 176.600 -0.258 0.000 1.045 92 K CA 1.897 58.069 56.287 -0.191 0.000 0.935 92 K CB -0.426 31.911 32.500 -0.273 0.000 0.737 92 K HN 0.328 nan 8.250 nan 0.000 0.460 93 Y N 0.144 120.440 120.300 -0.007 0.000 2.347 93 Y HA 0.171 4.720 4.550 -0.000 0.000 0.294 93 Y C 2.631 178.577 175.900 0.077 0.000 1.117 93 Y CA 0.711 58.837 58.100 0.044 0.000 1.184 93 Y CB -0.202 38.298 38.460 0.067 0.000 1.047 93 Y HN 0.191 nan 8.280 nan 0.000 0.546 94 A N 0.160 123.101 122.820 0.201 0.000 1.877 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 94 A C 2.057 179.661 177.584 0.033 0.000 1.186 94 A CA 1.447 53.595 52.037 0.185 0.000 0.620 94 A CB -0.896 18.172 19.000 0.113 0.000 0.822 94 A HN 0.308 nan 8.150 nan 0.000 0.443 95 L N -0.109 121.070 121.223 -0.074 0.000 2.012 95 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 95 L C 2.334 179.224 176.870 0.034 0.000 1.073 95 L CA 2.148 56.928 54.840 -0.099 0.000 0.748 95 L CB -1.252 40.731 42.059 -0.127 0.000 0.891 95 L HN 0.434 nan 8.230 nan 0.000 0.431 96 K N -0.548 119.874 120.400 0.036 0.000 2.063 96 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 96 K C 2.046 178.762 176.600 0.194 0.000 1.048 96 K CA 1.702 58.045 56.287 0.094 0.000 0.928 96 K CB 0.059 32.581 32.500 0.036 0.000 0.713 96 K HN 0.183 nan 8.250 nan 0.000 0.442 97 E N 0.770 121.099 120.200 0.215 0.000 2.051 97 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 97 E C 1.945 178.704 176.600 0.266 0.000 0.991 97 E CA 1.398 57.944 56.400 0.244 0.000 0.799 97 E CB -0.052 29.853 29.700 0.342 0.000 0.748 97 E HN 0.152 nan 8.360 nan 0.000 0.449 98 R N -0.363 120.370 120.500 0.389 0.000 2.091 98 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 98 R C 2.366 178.855 176.300 0.316 0.000 1.136 98 R CA 1.760 58.150 56.100 0.483 0.000 0.959 98 R CB -0.733 29.747 30.300 0.300 0.000 0.856 98 R HN 0.505 nan 8.270 nan 0.000 0.437 99 W N 1.625 122.971 121.300 0.077 0.000 2.355 99 W HA -0.221 4.438 4.660 -0.000 0.000 0.309 99 W C 1.192 177.723 176.519 0.020 0.000 1.206 99 W CA 1.389 58.758 57.345 0.039 0.000 1.284 99 W CB -0.363 29.102 29.460 0.008 0.000 1.145 99 W HN 0.195 nan 8.180 nan 0.000 0.502 100 N N 0.676 119.410 118.700 0.057 0.000 2.149 100 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 100 N C 1.286 176.676 175.510 -0.200 0.000 1.019 100 N CA 1.644 54.642 53.050 -0.087 0.000 0.857 100 N CB -0.567 37.926 38.487 0.010 0.000 0.997 100 N HN 0.341 nan 8.380 nan 0.000 0.426 101 R N 0.810 121.182 120.500 -0.213 0.000 2.552 101 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 101 R C 1.513 177.714 176.300 -0.165 0.000 1.041 101 R CA -0.216 55.694 56.100 -0.316 0.000 1.076 101 R CB 0.279 30.113 30.300 -0.776 0.000 1.290 101 R HN 0.261 nan 8.270 nan 0.000 0.563 102 R N 1.265 121.663 120.500 -0.171 0.000 2.159 102 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 102 R C 0.830 177.080 176.300 -0.083 0.000 1.131 102 R CA 1.178 57.211 56.100 -0.111 0.000 0.982 102 R CB 0.026 30.102 30.300 -0.373 0.000 0.868 102 R HN -0.097 nan 8.270 nan 0.000 0.453 103 K N 1.318 121.638 120.400 -0.133 0.000 2.504 103 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 103 K C -0.110 176.484 176.600 -0.011 0.000 1.036 103 K CA 0.557 56.795 56.287 -0.082 0.000 0.984 103 K CB 0.074 32.512 32.500 -0.104 0.000 0.788 103 K HN 0.465 nan 8.250 nan 0.000 0.488 104 E N 1.091 121.312 120.200 0.035 0.000 2.152 104 E HA 0.062 4.412 4.350 -0.000 0.000 0.285 104 E C -1.860 174.842 176.600 0.169 0.000 1.043 104 E CA -1.934 54.535 56.400 0.115 0.000 0.839 104 E CB 1.148 30.964 29.700 0.193 0.000 1.069 104 E HN -0.145 nan 8.360 nan 0.000 0.399 105 P HA -0.320 nan 4.420 nan 0.000 0.218 105 P C 1.088 178.456 177.300 0.114 0.000 1.154 105 P CA 1.695 64.851 63.100 0.094 0.000 0.872 105 P CB 0.214 31.948 31.700 0.057 0.000 0.790 106 A N -1.278 121.611 122.820 0.115 0.000 1.873 106 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 106 A C 1.995 179.580 177.584 0.003 0.000 1.193 106 A CA 1.870 53.922 52.037 0.025 0.000 0.629 106 A CB -1.871 17.111 19.000 -0.031 0.000 0.826 106 A HN 0.129 nan 8.150 nan 0.000 0.447 107 F N -0.187 119.826 119.950 0.105 0.000 2.502 107 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 107 F C 1.930 177.869 175.800 0.232 0.000 1.111 107 F CA 1.310 59.438 58.000 0.214 0.000 1.445 107 F CB -0.376 38.744 39.000 0.201 0.000 1.081 107 F HN 0.402 nan 8.300 nan 0.000 0.558 108 D N 0.245 120.817 120.400 0.286 0.000 2.264 108 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 108 D C 1.396 177.806 176.300 0.183 0.000 0.966 108 D CA 1.081 55.203 54.000 0.202 0.000 0.864 108 D CB -0.014 40.864 40.800 0.131 0.000 0.933 108 D HN 0.138 nan 8.370 nan 0.000 0.499 109 K N -0.792 119.713 120.400 0.176 0.000 2.437 109 K HA 0.100 4.420 4.320 -0.000 0.000 0.205 109 K C -0.517 176.219 176.600 0.227 0.000 1.026 109 K CA -0.582 55.799 56.287 0.157 0.000 1.153 109 K CB 0.373 32.936 32.500 0.105 0.000 0.863 109 K HN 0.183 nan 8.250 nan 0.000 0.502 110 W N 2.014 123.330 121.300 0.028 0.000 2.322 110 W HA 0.232 4.891 4.660 -0.000 0.000 0.307 110 W C -0.791 175.763 176.519 0.059 0.000 1.220 110 W CA -0.984 56.368 57.345 0.012 0.000 1.210 110 W CB 0.502 29.946 29.460 -0.028 0.000 1.223 110 W HN -0.344 nan 8.180 nan 0.000 0.511 111 V N 9.048 129.108 119.914 0.244 0.000 2.394 111 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 111 V C 0.083 176.068 176.094 -0.181 0.000 1.031 111 V CA -0.729 61.580 62.300 0.016 0.000 0.881 111 V CB 1.007 32.900 31.823 0.116 0.000 0.982 111 V HN 0.325 nan 8.190 nan 0.000 0.451 112 I N 4.962 125.358 120.570 -0.291 0.000 2.439 112 I HA 0.594 4.763 4.170 -0.000 0.000 0.285 112 I C -0.489 175.532 176.117 -0.159 0.000 1.021 112 I CA -0.368 60.745 61.300 -0.312 0.000 1.091 112 I CB 1.773 39.449 38.000 -0.541 0.000 1.242 112 I HN 0.496 nan 8.210 nan 0.000 0.439 113 E N 4.398 124.543 120.200 -0.092 0.000 2.429 113 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 113 E C -1.189 175.377 176.600 -0.057 0.000 0.953 113 E CA -0.850 55.513 56.400 -0.062 0.000 0.787 113 E CB 2.248 31.935 29.700 -0.023 0.000 1.307 113 E HN 0.452 nan 8.360 nan 0.000 0.458 114 E N 0.237 120.402 120.200 -0.059 0.000 2.301 114 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 114 E C -0.829 175.740 176.600 -0.051 0.000 1.030 114 E CA -0.364 55.995 56.400 -0.069 0.000 0.852 114 E CB 1.340 30.995 29.700 -0.076 0.000 1.060 114 E HN 0.490 nan 8.360 nan 0.000 0.401 115 A N 3.325 126.104 122.820 -0.069 0.000 2.586 115 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 115 A C -1.638 175.879 177.584 -0.113 0.000 1.062 115 A CA -0.827 51.181 52.037 -0.049 0.000 0.666 115 A CB 1.730 20.736 19.000 0.009 0.000 1.281 115 A HN 0.526 nan 8.150 nan 0.000 0.421 116 N N 0.469 119.118 118.700 -0.085 0.000 2.352 116 N HA 0.243 4.983 4.740 -0.000 0.000 0.291 116 N C 0.360 175.874 175.510 0.007 0.000 1.040 116 N CA -0.599 52.351 53.050 -0.168 0.000 0.864 116 N CB 0.826 39.230 38.487 -0.137 0.000 1.440 116 N HN 0.644 nan 8.380 nan 0.000 0.483 117 W N 2.438 123.765 121.300 0.045 0.000 2.290 117 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 117 W C 1.669 178.227 176.519 0.064 0.000 1.238 117 W CA 0.211 57.602 57.345 0.076 0.000 1.255 117 W CB -0.839 28.704 29.460 0.137 0.000 1.145 117 W HN 0.492 nan 8.180 nan 0.000 0.506 118 L N 0.103 121.468 121.223 0.236 0.000 2.191 118 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 118 L C 2.033 178.963 176.870 0.099 0.000 1.103 118 L CA 2.434 57.362 54.840 0.146 0.000 0.769 118 L CB -1.816 40.293 42.059 0.083 0.000 0.908 118 L HN 0.114 nan 8.230 nan 0.000 0.438 119 T N -5.742 108.861 114.554 0.082 0.000 3.200 119 T HA 0.141 4.491 4.350 -0.000 0.000 0.284 119 T C 1.491 176.234 174.700 0.072 0.000 1.009 119 T CA -0.284 61.852 62.100 0.059 0.000 0.907 119 T CB -0.063 68.822 68.868 0.029 0.000 1.120 119 T HN -0.055 nan 8.240 nan 0.000 0.534 120 L N 3.648 124.938 121.223 0.111 0.000 1.997 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 120 L C 2.323 179.251 176.870 0.097 0.000 1.074 120 L CA 2.662 57.576 54.840 0.123 0.000 0.763 120 L CB -0.652 41.511 42.059 0.174 0.000 0.890 120 L HN 0.477 nan 8.230 nan 0.000 0.434 121 D N -0.657 119.793 120.400 0.084 0.000 2.191 121 D HA -0.303 4.337 4.640 -0.000 0.000 0.195 121 D C 1.676 178.012 176.300 0.060 0.000 1.003 121 D CA 2.237 56.278 54.000 0.068 0.000 0.867 121 D CB -0.490 40.340 40.800 0.049 0.000 0.926 121 D HN 0.489 nan 8.370 nan 0.000 0.450 122 K N -0.661 119.770 120.400 0.053 0.000 2.352 122 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 122 K C 1.353 177.979 176.600 0.043 0.000 1.038 122 K CA 0.319 56.631 56.287 0.042 0.000 1.023 122 K CB 0.545 33.063 32.500 0.030 0.000 0.840 122 K HN 0.003 nan 8.250 nan 0.000 0.519 123 D N 0.703 121.134 120.400 0.052 0.000 2.162 123 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 123 D C 0.127 176.466 176.300 0.066 0.000 0.964 123 D CA 0.949 54.977 54.000 0.047 0.000 0.847 123 D CB 0.473 41.299 40.800 0.042 0.000 0.988 123 D HN -0.137 nan 8.370 nan 0.000 0.480 124 V N 2.950 122.921 119.914 0.095 0.000 2.304 124 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 124 V C -2.443 173.741 176.094 0.150 0.000 1.018 124 V CA -1.557 60.825 62.300 0.137 0.000 0.814 124 V CB 1.588 33.514 31.823 0.173 0.000 1.021 124 V HN -0.087 nan 8.190 nan 0.000 0.440 125 P HA 0.199 nan 4.420 nan 0.000 0.267 125 P C 0.844 178.193 177.300 0.082 0.000 1.328 125 P CA 0.060 63.209 63.100 0.082 0.000 0.990 125 P CB 0.987 32.717 31.700 0.050 0.000 1.168 126 A N 4.048 126.934 122.820 0.109 0.000 1.902 126 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 126 A C 1.813 179.345 177.584 -0.087 0.000 1.181 126 A CA 1.827 53.902 52.037 0.063 0.000 0.623 126 A CB -1.498 17.590 19.000 0.147 0.000 0.818 126 A HN 0.585 nan 8.150 nan 0.000 0.443 127 G N 0.221 109.004 108.800 -0.029 0.000 2.646 127 G HA2 -0.526 3.434 3.960 -0.000 0.000 0.324 127 G HA3 -0.526 3.434 3.960 -0.000 0.000 0.324 127 G C 0.582 175.450 174.900 -0.054 0.000 1.195 127 G CA 1.369 46.443 45.100 -0.043 0.000 0.976 127 G HN 0.711 nan 8.290 nan 0.000 0.546 128 D N 1.401 121.749 120.400 -0.086 0.000 2.178 128 D HA 0.383 5.023 4.640 -0.000 0.000 0.202 128 D C 1.608 177.863 176.300 -0.074 0.000 0.974 128 D CA 2.186 56.145 54.000 -0.069 0.000 0.841 128 D CB -0.398 40.358 40.800 -0.074 0.000 0.953 128 D HN 2.100 nan 8.370 nan 0.000 0.478 129 G N -1.045 107.657 108.800 -0.162 0.000 2.603 129 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 129 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 129 G C -0.929 173.832 174.900 -0.231 0.000 1.286 129 G CA -0.918 44.115 45.100 -0.112 0.000 0.871 129 G HN 0.094 nan 8.290 nan 0.000 0.568 130 F N -0.054 119.930 119.950 0.056 0.000 2.450 130 F HA 0.512 5.039 4.527 -0.000 0.000 0.328 130 F C 1.447 177.278 175.800 0.051 0.000 1.068 130 F CA -0.529 57.507 58.000 0.060 0.000 1.007 130 F CB 1.227 40.263 39.000 0.060 0.000 1.251 130 F HN 0.394 nan 8.300 nan 0.000 0.492 131 D N 0.652 121.193 120.400 0.235 0.000 2.224 131 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 131 D C 0.291 176.649 176.300 0.097 0.000 0.965 131 D CA 0.966 55.040 54.000 0.123 0.000 0.852 131 D CB 0.151 40.988 40.800 0.061 0.000 0.947 131 D HN 0.416 nan 8.370 nan 0.000 0.494 132 A N -0.302 122.591 122.820 0.122 0.000 2.594 132 A HA 0.580 4.900 4.320 -0.000 0.000 0.295 132 A C -1.346 176.255 177.584 0.030 0.000 1.071 132 A CA -0.578 51.486 52.037 0.045 0.000 0.685 132 A CB 1.781 20.763 19.000 -0.030 0.000 1.285 132 A HN -0.110 nan 8.150 nan 0.000 0.405 133 V N 2.099 122.016 119.914 0.006 0.000 2.709 133 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 133 V C -0.550 175.530 176.094 -0.024 0.000 1.062 133 V CA -0.321 61.955 62.300 -0.040 0.000 0.901 133 V CB 1.665 33.479 31.823 -0.015 0.000 1.003 133 V HN 1.015 nan 8.190 nan 0.000 0.425 134 I N 1.071 121.619 120.570 -0.037 0.000 2.647 134 I HA 0.802 4.972 4.170 -0.000 0.000 0.295 134 I C -0.918 175.199 176.117 -0.000 0.000 1.078 134 I CA -0.401 60.896 61.300 -0.005 0.000 1.048 134 I CB 2.120 40.122 38.000 0.003 0.000 1.239 134 I HN 0.624 nan 8.210 nan 0.000 0.421 135 C N 7.535 126.834 119.300 -0.001 0.000 2.801 135 C HA 0.713 5.173 4.460 -0.000 0.000 0.296 135 C C -0.740 174.248 174.990 -0.003 0.000 1.054 135 C CA -0.208 58.811 59.018 0.001 0.000 1.442 135 C CB -0.064 27.621 27.740 -0.092 0.000 1.860 135 C HN 0.690 nan 8.230 nan 0.000 0.459 136 L N 2.796 124.001 121.223 -0.030 0.000 2.271 136 L HA 0.861 5.201 4.340 -0.000 0.000 0.265 136 L C 1.272 177.952 176.870 -0.317 0.000 1.013 136 L CA 0.601 55.324 54.840 -0.195 0.000 0.820 136 L CB 0.664 42.571 42.059 -0.253 0.000 1.352 136 L HN 0.856 nan 8.230 nan 0.000 0.443 137 G N 1.506 109.786 108.800 -0.867 0.000 2.160 137 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 137 G C 0.528 175.490 174.900 0.103 0.000 1.022 137 G CA 0.535 45.203 45.100 -0.719 0.000 0.741 137 G HN 0.958 nan 8.290 nan 0.000 0.508 138 N N -1.424 117.366 118.700 0.150 0.000 2.727 138 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 138 N C 1.193 176.989 175.510 0.477 0.000 1.040 138 N CA 1.593 54.855 53.050 0.353 0.000 0.712 138 N CB -1.157 37.572 38.487 0.403 0.000 0.912 138 N HN 0.595 nan 8.380 nan 0.000 0.545 139 S N -0.613 115.381 115.700 0.489 0.000 2.412 139 S HA 0.103 4.573 4.470 -0.000 0.000 0.223 139 S C 1.287 176.424 174.600 0.894 0.000 1.048 139 S CA 0.510 59.158 58.200 0.748 0.000 0.954 139 S CB -0.207 63.375 63.200 0.637 0.000 0.840 139 S HN 0.482 nan 8.310 nan 0.000 0.503 140 F N 3.088 123.250 119.950 0.353 0.000 2.161 140 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 140 F C 2.263 178.332 175.800 0.448 0.000 1.089 140 F CA 1.000 59.109 58.000 0.182 0.000 1.282 140 F CB -0.475 38.467 39.000 -0.096 0.000 1.010 140 F HN 0.197 nan 8.300 nan 0.000 0.485 141 A N -1.053 122.097 122.820 0.551 0.000 2.186 141 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 141 A C 1.689 179.538 177.584 0.442 0.000 1.159 141 A CA 1.861 54.230 52.037 0.555 0.000 0.680 141 A CB -1.336 18.051 19.000 0.644 0.000 0.787 141 A HN 0.658 nan 8.150 nan 0.000 0.467 142 H N -1.801 117.567 119.070 0.497 0.000 2.457 142 H HA 0.063 4.619 4.556 -0.000 0.000 0.294 142 H C 0.304 175.732 175.328 0.167 0.000 1.064 142 H CA 0.405 56.630 56.048 0.295 0.000 1.330 142 H CB -0.028 29.915 29.762 0.301 0.000 1.395 142 H HN 0.370 nan 8.280 nan 0.000 0.541 143 L N 3.606 124.978 121.223 0.247 0.000 2.534 143 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 143 L C -2.083 174.923 176.870 0.226 0.000 1.178 143 L CA -1.741 53.184 54.840 0.141 0.000 0.907 143 L CB 0.378 42.402 42.059 -0.059 0.000 1.164 143 L HN 0.025 nan 8.230 nan 0.000 0.482 144 P HA 0.128 nan 4.420 nan 0.000 0.278 144 P C -0.648 176.651 177.300 -0.002 0.000 1.258 144 P CA -0.428 62.745 63.100 0.122 0.000 0.811 144 P CB 0.972 32.704 31.700 0.054 0.000 1.063 145 D N -0.082 120.294 120.400 -0.040 0.000 2.427 145 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 145 D C 1.399 177.699 176.300 0.000 0.000 1.157 145 D CA 0.189 54.075 54.000 -0.192 0.000 0.828 145 D CB -0.304 40.428 40.800 -0.112 0.000 0.974 145 D HN 0.232 nan 8.370 nan 0.000 0.498 146 S N 0.246 115.970 115.700 0.041 0.000 2.408 146 S HA -0.302 4.168 4.470 -0.000 0.000 0.241 146 S C 1.896 176.511 174.600 0.025 0.000 1.080 146 S CA 0.917 59.155 58.200 0.063 0.000 1.109 146 S CB -0.408 62.813 63.200 0.035 0.000 0.966 146 S HN 0.106 nan 8.310 nan 0.000 0.449 147 K N 1.652 122.043 120.400 -0.014 0.000 2.520 147 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 147 K C 1.809 178.398 176.600 -0.018 0.000 1.043 147 K CA 0.943 57.218 56.287 -0.021 0.000 0.944 147 K CB -1.088 31.390 32.500 -0.037 0.000 0.770 147 K HN 0.772 nan 8.250 nan 0.000 0.480 148 G N 1.289 110.085 108.800 -0.006 0.000 2.579 148 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 148 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 148 G C -0.247 174.647 174.900 -0.010 0.000 1.201 148 G CA 0.393 45.491 45.100 -0.003 0.000 0.710 148 G HN 0.519 nan 8.290 nan 0.000 0.516 149 D N 0.475 120.854 120.400 -0.034 0.000 2.228 149 D HA 0.555 5.195 4.640 -0.000 0.000 0.247 149 D C 0.643 176.877 176.300 -0.111 0.000 0.995 149 D CA -0.829 53.145 54.000 -0.043 0.000 0.903 149 D CB 0.878 41.661 40.800 -0.028 0.000 1.205 149 D HN 0.274 nan 8.370 nan 0.000 0.459 150 Q N 0.177 119.902 119.800 -0.125 0.000 2.408 150 Q HA -0.037 4.303 4.340 -0.000 0.000 0.214 150 Q C 1.255 177.173 176.000 -0.136 0.000 0.957 150 Q CA 0.068 55.720 55.803 -0.252 0.000 0.965 150 Q CB -0.208 28.479 28.738 -0.085 0.000 0.991 150 Q HN 0.611 nan 8.270 nan 0.000 0.505 151 S N 0.085 115.731 115.700 -0.091 0.000 2.368 151 S HA -0.317 4.153 4.470 -0.000 0.000 0.226 151 S C 1.466 176.062 174.600 -0.006 0.000 1.044 151 S CA 1.674 59.853 58.200 -0.034 0.000 1.062 151 S CB -0.251 62.931 63.200 -0.029 0.000 0.931 151 S HN 0.477 nan 8.310 nan 0.000 0.440 152 E N 1.009 121.185 120.200 -0.040 0.000 2.085 152 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 152 E C 2.025 178.719 176.600 0.157 0.000 0.994 152 E CA 1.673 58.091 56.400 0.030 0.000 0.801 152 E CB -0.535 29.161 29.700 -0.005 0.000 0.743 152 E HN 0.790 nan 8.360 nan 0.000 0.453 153 H N 0.118 119.218 119.070 0.050 0.000 2.319 153 H HA -0.034 4.521 4.556 -0.000 0.000 0.299 153 H C 2.298 177.727 175.328 0.169 0.000 1.092 153 H CA 1.027 57.170 56.048 0.159 0.000 1.302 153 H CB 0.058 29.896 29.762 0.126 0.000 1.373 153 H HN 0.002 nan 8.280 nan 0.000 0.497 154 R N 0.223 120.837 120.500 0.190 0.000 2.073 154 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 154 R C 2.396 178.729 176.300 0.056 0.000 1.134 154 R CA 1.226 57.369 56.100 0.071 0.000 0.952 154 R CB -0.318 29.998 30.300 0.028 0.000 0.850 154 R HN 0.176 nan 8.270 nan 0.000 0.433 155 L N 0.622 121.891 121.223 0.078 0.000 1.976 155 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 155 L C 2.277 179.208 176.870 0.102 0.000 1.071 155 L CA 2.198 57.078 54.840 0.068 0.000 0.746 155 L CB -0.771 41.329 42.059 0.068 0.000 0.890 155 L HN 0.155 nan 8.230 nan 0.000 0.432 156 A N -0.703 122.231 122.820 0.191 0.000 1.892 156 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 156 A C 2.190 179.890 177.584 0.193 0.000 1.188 156 A CA 2.064 54.272 52.037 0.284 0.000 0.631 156 A CB -1.079 18.195 19.000 0.458 0.000 0.822 156 A HN 0.456 nan 8.150 nan 0.000 0.447 157 L N -0.295 121.013 121.223 0.143 0.000 2.191 157 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 157 L C 2.254 179.003 176.870 -0.202 0.000 1.103 157 L CA 2.199 56.951 54.840 -0.148 0.000 0.769 157 L CB -0.783 41.119 42.059 -0.261 0.000 0.908 157 L HN 0.578 nan 8.230 nan 0.000 0.438 158 K N -0.590 119.742 120.400 -0.114 0.000 2.021 158 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 158 K C 1.823 178.341 176.600 -0.136 0.000 1.047 158 K CA 1.467 57.662 56.287 -0.153 0.000 0.943 158 K CB -0.015 32.437 32.500 -0.079 0.000 0.725 158 K HN 0.373 nan 8.250 nan 0.000 0.439 159 N N 0.635 119.311 118.700 -0.041 0.000 2.069 159 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 159 N C 1.905 177.400 175.510 -0.025 0.000 1.031 159 N CA 1.588 54.638 53.050 -0.001 0.000 0.852 159 N CB -0.147 38.384 38.487 0.073 0.000 1.018 159 N HN 0.131 nan 8.380 nan 0.000 0.423 160 I N 1.115 121.656 120.570 -0.049 0.000 2.163 160 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 160 I C 2.449 178.484 176.117 -0.136 0.000 1.085 160 I CA 1.083 62.332 61.300 -0.085 0.000 1.347 160 I CB -0.325 37.572 38.000 -0.172 0.000 1.044 160 I HN 0.203 nan 8.210 nan 0.000 0.408 161 A N 0.124 122.760 122.820 -0.308 0.000 1.930 161 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 161 A C 2.418 179.834 177.584 -0.281 0.000 1.175 161 A CA 1.881 53.585 52.037 -0.554 0.000 0.627 161 A CB -0.831 17.319 19.000 -1.418 0.000 0.815 161 A HN 0.511 nan 8.150 nan 0.000 0.443 162 S N -0.770 114.819 115.700 -0.185 0.000 2.500 162 S HA -0.095 4.375 4.470 -0.000 0.000 0.239 162 S C 1.603 176.222 174.600 0.032 0.000 0.989 162 S CA 1.438 59.599 58.200 -0.064 0.000 0.951 162 S CB -0.480 62.697 63.200 -0.039 0.000 0.759 162 S HN 0.447 nan 8.310 nan 0.000 0.523 163 M N 1.284 120.925 119.600 0.067 0.000 2.502 163 M HA 0.245 4.725 4.480 -0.000 0.000 0.243 163 M C -0.008 176.444 176.300 0.254 0.000 1.130 163 M CA 0.226 55.648 55.300 0.204 0.000 1.055 163 M CB 0.025 32.746 32.600 0.201 0.000 1.457 163 M HN 0.104 nan 8.290 nan 0.000 0.488 164 V N 3.373 123.389 119.914 0.170 0.000 2.432 164 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 164 V C 0.834 177.026 176.094 0.164 0.000 1.046 164 V CA -0.701 61.718 62.300 0.199 0.000 0.945 164 V CB 0.559 32.543 31.823 0.269 0.000 0.992 164 V HN 0.398 nan 8.190 nan 0.000 0.471 165 R N 6.506 127.093 120.500 0.145 0.000 2.643 165 R HA 0.203 4.543 4.340 -0.000 0.000 0.270 165 R C -2.626 173.732 176.300 0.096 0.000 1.061 165 R CA -1.278 54.880 56.100 0.097 0.000 1.107 165 R CB 0.529 30.874 30.300 0.074 0.000 0.999 165 R HN 0.357 nan 8.270 nan 0.000 0.460 166 P HA -0.008 nan 4.420 nan 0.000 0.265 166 P C 0.329 177.668 177.300 0.065 0.000 1.187 166 P CA 1.379 64.524 63.100 0.075 0.000 0.766 166 P CB 0.469 32.205 31.700 0.060 0.000 0.820 167 G N 1.413 110.248 108.800 0.058 0.000 2.184 167 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 167 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 167 G C 0.675 175.604 174.900 0.049 0.000 0.975 167 G CA 0.029 45.162 45.100 0.055 0.000 0.642 167 G HN 0.897 nan 8.290 nan 0.000 0.536 168 G N -1.055 107.775 108.800 0.050 0.000 2.621 168 G HA2 0.628 4.588 3.960 -0.000 0.000 0.271 168 G HA3 0.628 4.588 3.960 -0.000 0.000 0.271 168 G C -0.592 174.298 174.900 -0.016 0.000 1.236 168 G CA -0.393 44.732 45.100 0.041 0.000 0.958 168 G HN 0.590 nan 8.290 nan 0.000 0.512 169 L N -0.860 120.345 121.223 -0.031 0.000 2.341 169 L HA 0.682 5.022 4.340 -0.000 0.000 0.267 169 L C -0.734 176.139 176.870 0.004 0.000 1.009 169 L CA -0.910 53.878 54.840 -0.088 0.000 0.819 169 L CB 1.967 43.912 42.059 -0.190 0.000 1.323 169 L HN 0.436 nan 8.230 nan 0.000 0.425 170 L N 3.151 124.383 121.223 0.015 0.000 2.406 170 L HA 0.703 5.043 4.340 -0.000 0.000 0.272 170 L C -1.436 175.479 176.870 0.075 0.000 0.980 170 L CA -0.310 54.584 54.840 0.090 0.000 0.831 170 L CB 1.934 44.148 42.059 0.258 0.000 1.253 170 L HN 0.247 nan 8.230 nan 0.000 0.406 171 V N 6.987 126.947 119.914 0.077 0.000 2.326 171 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 171 V C -0.257 175.885 176.094 0.080 0.000 1.015 171 V CA -0.332 62.039 62.300 0.119 0.000 0.823 171 V CB 1.257 33.193 31.823 0.189 0.000 1.009 171 V HN 0.728 nan 8.190 nan 0.000 0.436 172 I N 4.946 125.569 120.570 0.088 0.000 2.498 172 I HA 0.676 4.846 4.170 -0.000 0.000 0.290 172 I C -0.929 175.205 176.117 0.029 0.000 1.032 172 I CA -0.202 61.124 61.300 0.043 0.000 1.073 172 I CB 2.087 40.108 38.000 0.034 0.000 1.251 172 I HN 0.789 nan 8.210 nan 0.000 0.426 173 D N 5.741 126.109 120.400 -0.052 0.000 2.553 173 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 173 D C -1.183 175.056 176.300 -0.102 0.000 1.062 173 D CA -0.248 53.667 54.000 -0.141 0.000 1.085 173 D CB 1.212 41.932 40.800 -0.132 0.000 1.350 173 D HN 0.654 nan 8.370 nan 0.000 0.575 174 H N -3.177 115.896 119.070 0.005 0.000 3.060 174 H HA 0.417 4.973 4.556 -0.000 0.000 0.330 174 H C -0.758 174.604 175.328 0.057 0.000 1.305 174 H CA -0.990 55.090 56.048 0.054 0.000 1.209 174 H CB 0.874 30.583 29.762 -0.088 0.000 1.913 174 H HN 0.355 nan 8.280 nan 0.000 0.534 175 R N 0.822 121.344 120.500 0.037 0.000 2.827 175 R HA -0.029 4.311 4.340 -0.000 0.000 0.269 175 R C 0.370 176.422 176.300 -0.413 0.000 1.048 175 R CA 0.018 55.825 56.100 -0.488 0.000 1.173 175 R CB 0.282 30.033 30.300 -0.915 0.000 1.070 175 R HN 0.689 nan 8.270 nan 0.000 0.498 176 N N 1.609 120.044 118.700 -0.442 0.000 2.448 176 N HA -0.021 4.719 4.740 -0.000 0.000 0.250 176 N C -0.180 175.283 175.510 -0.079 0.000 1.136 176 N CA -0.156 52.831 53.050 -0.105 0.000 0.953 176 N CB 0.373 38.647 38.487 -0.355 0.000 1.251 176 N HN 0.474 nan 8.380 nan 0.000 0.502 177 Y N 1.901 122.313 120.300 0.187 0.000 2.523 177 Y HA 0.040 4.590 4.550 -0.000 0.000 0.279 177 Y C 1.217 177.181 175.900 0.107 0.000 1.139 177 Y CA 0.168 58.329 58.100 0.101 0.000 1.296 177 Y CB 0.266 38.753 38.460 0.046 0.000 1.045 177 Y HN 0.566 nan 8.280 nan 0.000 0.538 178 D N -1.198 119.379 120.400 0.296 0.000 2.218 178 D HA -0.218 4.422 4.640 -0.000 0.000 0.204 178 D C 1.616 178.034 176.300 0.195 0.000 0.976 178 D CA 1.276 55.410 54.000 0.223 0.000 0.853 178 D CB -0.215 40.730 40.800 0.243 0.000 0.939 178 D HN 0.440 nan 8.370 nan 0.000 0.481 179 Y N 0.322 120.664 120.300 0.070 0.000 2.343 179 Y HA 0.143 4.693 4.550 -0.000 0.000 0.294 179 Y C 1.793 177.694 175.900 0.002 0.000 1.122 179 Y CA 0.634 58.741 58.100 0.011 0.000 1.173 179 Y CB -0.055 38.375 38.460 -0.050 0.000 1.077 179 Y HN -0.120 nan 8.280 nan 0.000 0.542 180 I N -0.325 120.317 120.570 0.120 0.000 2.179 180 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 180 I C 1.970 178.061 176.117 -0.042 0.000 1.088 180 I CA 0.959 62.277 61.300 0.030 0.000 1.357 180 I CB -0.333 37.763 38.000 0.161 0.000 1.051 180 I HN 0.264 nan 8.210 nan 0.000 0.409 181 L N 0.325 121.562 121.223 0.023 0.000 2.046 181 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 181 L C 2.807 179.636 176.870 -0.068 0.000 1.077 181 L CA 2.082 56.914 54.840 -0.013 0.000 0.747 181 L CB -1.176 40.892 42.059 0.015 0.000 0.896 181 L HN 0.292 nan 8.230 nan 0.000 0.432 182 S N -1.398 114.242 115.700 -0.099 0.000 2.355 182 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 182 S C 1.945 176.423 174.600 -0.204 0.000 1.031 182 S CA 1.859 59.981 58.200 -0.130 0.000 0.993 182 S CB -0.381 62.752 63.200 -0.112 0.000 0.859 182 S HN 0.602 nan 8.310 nan 0.000 0.453 183 T N -3.134 111.202 114.554 -0.364 0.000 3.060 183 T HA 0.428 4.778 4.350 -0.000 0.000 0.249 183 T C 1.644 176.213 174.700 -0.218 0.000 1.079 183 T CA 1.002 62.892 62.100 -0.351 0.000 1.013 183 T CB -0.272 68.229 68.868 -0.612 0.000 0.975 183 T HN 1.153 nan 8.240 nan 0.000 0.518 184 G N 0.348 109.045 108.800 -0.172 0.000 2.228 184 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.270 184 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.270 184 G C 0.247 175.098 174.900 -0.081 0.000 0.976 184 G CA 0.207 45.247 45.100 -0.100 0.000 0.636 184 G HN 0.762 nan 8.290 nan 0.000 0.542 185 C N 0.604 119.841 119.300 -0.105 0.000 2.563 185 C HA 0.871 5.330 4.460 -0.000 0.000 0.314 185 C C 0.816 175.814 174.990 0.014 0.000 1.199 185 C CA -0.221 58.769 59.018 -0.048 0.000 1.564 185 C CB 1.367 29.084 27.740 -0.039 0.000 2.173 185 C HN 1.062 nan 8.230 nan 0.000 0.485 186 A N 4.340 127.179 122.820 0.031 0.000 2.340 186 A HA 0.681 5.001 4.320 -0.000 0.000 0.268 186 A C -2.204 175.425 177.584 0.074 0.000 1.100 186 A CA -0.789 51.282 52.037 0.056 0.000 0.803 186 A CB -0.162 18.836 19.000 -0.002 0.000 1.043 186 A HN 0.744 nan 8.150 nan 0.000 0.488 187 P HA 0.224 nan 4.420 nan 0.000 0.265 187 P C -2.567 174.724 177.300 -0.016 0.000 1.193 187 P CA -0.429 62.658 63.100 -0.021 0.000 0.765 187 P CB -0.103 31.470 31.700 -0.212 0.000 0.823 188 P HA 0.400 nan 4.420 nan 0.000 0.285 188 P C 0.518 177.828 177.300 0.016 0.000 1.269 188 P CA 0.208 63.316 63.100 0.014 0.000 0.844 188 P CB 1.016 32.724 31.700 0.014 0.000 1.094 189 G N 1.783 110.608 108.800 0.041 0.000 2.512 189 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 189 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 189 G C -0.739 174.192 174.900 0.051 0.000 1.199 189 G CA 0.196 45.323 45.100 0.045 0.000 0.941 189 G HN 0.966 nan 8.290 nan 0.000 0.569 190 K N 0.299 120.720 120.400 0.035 0.000 2.569 190 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 190 K C -0.012 176.612 176.600 0.041 0.000 0.984 190 K CA 1.125 57.432 56.287 0.034 0.000 1.064 190 K CB 0.224 32.736 32.500 0.019 0.000 0.866 190 K HN 0.982 nan 8.250 nan 0.000 0.492 191 N N 1.636 120.372 118.700 0.060 0.000 2.371 191 N HA 0.204 4.944 4.740 -0.000 0.000 0.280 191 N C 0.262 175.807 175.510 0.059 0.000 1.084 191 N CA -0.835 52.280 53.050 0.108 0.000 0.892 191 N CB 1.135 39.755 38.487 0.221 0.000 1.653 191 N HN 0.741 nan 8.380 nan 0.000 0.480 192 I N -0.060 120.519 120.570 0.015 0.000 2.454 192 I HA -0.094 4.076 4.170 -0.000 0.000 0.254 192 I C 0.523 176.524 176.117 -0.194 0.000 1.156 192 I CA 1.168 62.395 61.300 -0.121 0.000 1.433 192 I CB -0.200 37.667 38.000 -0.222 0.000 1.082 192 I HN 0.564 nan 8.210 nan 0.000 0.432 193 Y N -0.460 119.709 120.300 -0.219 0.000 2.479 193 Y HA 0.215 4.765 4.550 -0.000 0.000 0.283 193 Y C 0.065 175.388 175.900 -0.960 0.000 1.109 193 Y CA -0.513 57.196 58.100 -0.652 0.000 1.239 193 Y CB 0.496 38.326 38.460 -1.050 0.000 1.108 193 Y HN 0.047 nan 8.280 nan 0.000 0.548 194 Y N 1.001 121.290 120.300 -0.018 0.000 2.445 194 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 194 Y C -1.023 174.770 175.900 -0.177 0.000 1.037 194 Y CA -1.503 56.408 58.100 -0.315 0.000 1.296 194 Y CB 0.649 38.601 38.460 -0.847 0.000 1.099 194 Y HN -0.158 nan 8.280 nan 0.000 0.496 195 K N 1.127 121.508 120.400 -0.031 0.000 2.527 195 K HA 0.687 5.007 4.320 -0.000 0.000 0.240 195 K C -0.682 175.922 176.600 0.008 0.000 0.989 195 K CA -0.732 55.559 56.287 0.006 0.000 0.985 195 K CB 1.927 34.426 32.500 -0.002 0.000 1.221 195 K HN 0.316 nan 8.250 nan 0.000 0.458 196 S N 1.843 117.565 115.700 0.037 0.000 2.614 196 S HA 0.163 4.633 4.470 -0.000 0.000 0.275 196 S C -0.290 174.359 174.600 0.080 0.000 1.161 196 S CA -0.757 57.475 58.200 0.053 0.000 0.969 196 S CB 1.001 64.237 63.200 0.060 0.000 1.059 196 S HN 0.565 nan 8.310 nan 0.000 0.482 197 D N 3.540 123.981 120.400 0.068 0.000 2.378 197 D HA -0.047 4.593 4.640 -0.000 0.000 0.222 197 D C 1.423 177.781 176.300 0.098 0.000 0.980 197 D CA 0.403 54.447 54.000 0.075 0.000 0.907 197 D CB 0.232 41.066 40.800 0.056 0.000 0.899 197 D HN 0.331 nan 8.370 nan 0.000 0.527 198 L N 0.726 122.014 121.223 0.108 0.000 2.156 198 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 198 L C 0.950 177.930 176.870 0.184 0.000 1.095 198 L CA 1.164 56.082 54.840 0.131 0.000 0.770 198 L CB -0.706 41.423 42.059 0.117 0.000 0.914 198 L HN -0.186 nan 8.230 nan 0.000 0.439 199 T N 1.026 115.697 114.554 0.195 0.000 2.775 199 T HA 0.025 4.375 4.350 -0.000 0.000 0.281 199 T C 1.331 176.129 174.700 0.164 0.000 0.908 199 T CA -0.231 62.001 62.100 0.219 0.000 1.123 199 T CB 0.393 69.439 68.868 0.297 0.000 0.879 199 T HN 0.050 nan 8.240 nan 0.000 0.547 200 K N 2.091 122.582 120.400 0.153 0.000 2.116 200 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 200 K C 0.614 177.225 176.600 0.018 0.000 1.052 200 K CA 0.746 57.088 56.287 0.092 0.000 0.952 200 K CB 0.192 32.743 32.500 0.084 0.000 0.729 200 K HN 0.651 nan 8.250 nan 0.000 0.446 201 D N -1.292 119.103 120.400 -0.008 0.000 2.655 201 D HA 0.418 5.057 4.640 -0.000 0.000 0.229 201 D C -1.541 174.709 176.300 -0.083 0.000 1.229 201 D CA -0.513 53.456 54.000 -0.052 0.000 0.807 201 D CB 1.690 42.428 40.800 -0.104 0.000 1.514 201 D HN -0.133 nan 8.370 nan 0.000 0.444 202 I N 2.389 122.892 120.570 -0.111 0.000 2.529 202 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 202 I C -0.768 175.231 176.117 -0.196 0.000 1.088 202 I CA -0.492 60.673 61.300 -0.225 0.000 1.062 202 I CB 2.195 40.089 38.000 -0.178 0.000 1.218 202 I HN 0.295 nan 8.210 nan 0.000 0.442 203 T N 4.330 118.748 114.554 -0.226 0.000 2.753 203 T HA 0.269 4.619 4.350 -0.000 0.000 0.297 203 T C 0.244 174.854 174.700 -0.150 0.000 0.981 203 T CA -0.205 61.802 62.100 -0.156 0.000 0.956 203 T CB 0.812 69.601 68.868 -0.133 0.000 0.936 203 T HN 0.424 nan 8.240 nan 0.000 0.463 204 T N 3.122 117.615 114.554 -0.102 0.000 2.907 204 T HA 0.354 4.704 4.350 -0.000 0.000 0.298 204 T C 0.255 174.924 174.700 -0.052 0.000 1.017 204 T CA -0.389 61.672 62.100 -0.065 0.000 1.118 204 T CB 0.685 69.532 68.868 -0.035 0.000 0.948 204 T HN 0.404 nan 8.240 nan 0.000 0.531 205 S N 1.941 117.621 115.700 -0.033 0.000 2.721 205 S HA 0.389 4.859 4.470 -0.000 0.000 0.264 205 S C -0.377 174.210 174.600 -0.022 0.000 1.161 205 S CA -0.721 57.460 58.200 -0.033 0.000 1.113 205 S CB 0.765 63.942 63.200 -0.038 0.000 1.079 205 S HN 0.511 nan 8.310 nan 0.000 0.479 206 V N 4.381 124.280 119.914 -0.026 0.000 2.432 206 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 206 V C -0.174 175.903 176.094 -0.029 0.000 1.043 206 V CA -0.683 61.599 62.300 -0.031 0.000 0.925 206 V CB 1.062 32.865 31.823 -0.034 0.000 0.985 206 V HN 0.693 nan 8.190 nan 0.000 0.466 207 L N 5.093 126.299 121.223 -0.028 0.000 2.298 207 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 207 L C 0.081 176.957 176.870 0.011 0.000 1.013 207 L CA 0.478 55.316 54.840 -0.002 0.000 0.824 207 L CB 1.762 43.834 42.059 0.022 0.000 1.221 207 L HN 0.691 nan 8.230 nan 0.000 0.418 208 T N 4.806 119.360 114.554 0.001 0.000 2.821 208 T HA 0.422 4.771 4.350 -0.000 0.000 0.307 208 T C -0.286 174.409 174.700 -0.009 0.000 1.034 208 T CA -0.324 61.774 62.100 -0.003 0.000 0.953 208 T CB 0.977 69.834 68.868 -0.019 0.000 0.968 208 T HN 0.318 nan 8.240 nan 0.000 0.462 209 V N 5.601 125.505 119.914 -0.017 0.000 2.530 209 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 209 V C 1.161 177.221 176.094 -0.056 0.000 1.048 209 V CA -0.093 62.164 62.300 -0.070 0.000 0.997 209 V CB -0.068 31.641 31.823 -0.189 0.000 0.987 209 V HN 1.056 nan 8.190 nan 0.000 0.477 210 N N 3.068 121.739 118.700 -0.047 0.000 1.222 210 N HA -0.326 4.414 4.740 -0.000 0.000 0.134 210 N C 0.931 176.425 175.510 -0.026 0.000 0.787 210 N CA 1.592 54.621 53.050 -0.035 0.000 0.929 210 N CB -0.667 37.798 38.487 -0.037 0.000 1.170 210 N HN 0.822 nan 8.380 nan 0.000 0.541 211 N N 1.130 119.818 118.700 -0.020 0.000 2.214 211 N HA 0.005 4.745 4.740 -0.000 0.000 0.214 211 N C -1.038 174.464 175.510 -0.013 0.000 1.132 211 N CA -0.098 52.943 53.050 -0.015 0.000 0.856 211 N CB 0.295 38.775 38.487 -0.011 0.000 1.020 211 N HN 0.216 nan 8.380 nan 0.000 0.509 212 K N 1.125 121.517 120.400 -0.013 0.000 2.206 212 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 212 K C -0.910 175.680 176.600 -0.018 0.000 0.967 212 K CA -0.329 55.953 56.287 -0.009 0.000 0.844 212 K CB 1.682 34.188 32.500 0.009 0.000 1.099 212 K HN -0.094 nan 8.250 nan 0.000 0.441 213 A N 3.279 126.069 122.820 -0.050 0.000 2.548 213 A HA 0.024 4.343 4.320 -0.000 0.000 0.247 213 A C 0.369 177.874 177.584 -0.131 0.000 1.067 213 A CA 0.224 52.203 52.037 -0.097 0.000 0.757 213 A CB -0.215 18.697 19.000 -0.146 0.000 0.996 213 A HN 0.992 nan 8.150 nan 0.000 0.504 214 H N 1.938 120.882 119.070 -0.209 0.000 2.545 214 H HA 0.474 5.030 4.556 -0.000 0.000 0.283 214 H C 0.131 175.307 175.328 -0.253 0.000 0.997 214 H CA 1.183 57.107 56.048 -0.207 0.000 1.269 214 H CB 0.283 29.996 29.762 -0.082 0.000 1.451 214 H HN 0.701 nan 8.280 nan 0.000 0.508 215 M N 0.394 119.831 119.600 -0.273 0.000 2.490 215 M HA 0.421 4.901 4.480 -0.000 0.000 0.286 215 M C -2.195 174.014 176.300 -0.152 0.000 1.185 215 M CA -0.791 54.341 55.300 -0.281 0.000 0.912 215 M CB 1.994 34.438 32.600 -0.259 0.000 1.744 215 M HN -0.166 nan 8.290 nan 0.000 0.494 216 V N 2.721 122.573 119.914 -0.103 0.000 2.407 216 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 216 V C -0.448 175.697 176.094 0.084 0.000 1.018 216 V CA -0.379 61.928 62.300 0.010 0.000 0.842 216 V CB 1.784 33.656 31.823 0.082 0.000 0.996 216 V HN 0.927 nan 8.190 nan 0.000 0.426 217 T N 6.803 121.380 114.554 0.038 0.000 2.770 217 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 217 T C -0.364 174.340 174.700 0.007 0.000 0.988 217 T CA -0.262 61.849 62.100 0.018 0.000 0.957 217 T CB 0.775 69.628 68.868 -0.025 0.000 0.930 217 T HN 0.342 nan 8.240 nan 0.000 0.443 218 L N 3.260 124.495 121.223 0.019 0.000 2.317 218 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 218 L C -0.108 176.556 176.870 -0.344 0.000 1.024 218 L CA -0.857 53.867 54.840 -0.195 0.000 0.810 218 L CB 1.337 43.239 42.059 -0.262 0.000 1.240 218 L HN 0.515 nan 8.230 nan 0.000 0.427 219 D N 2.622 122.765 120.400 -0.428 0.000 2.453 219 D HA 0.297 4.937 4.640 -0.000 0.000 0.238 219 D C -1.003 174.993 176.300 -0.507 0.000 1.088 219 D CA -0.248 53.543 54.000 -0.348 0.000 0.854 219 D CB 1.525 42.206 40.800 -0.198 0.000 1.076 219 D HN 0.204 nan 8.370 nan 0.000 0.533 220 Y N 0.431 120.410 120.300 -0.535 0.000 2.320 220 Y HA 0.312 4.862 4.550 -0.000 0.000 0.324 220 Y C 1.086 176.650 175.900 -0.559 0.000 1.190 220 Y CA -0.484 57.213 58.100 -0.672 0.000 1.215 220 Y CB 1.313 39.022 38.460 -1.251 0.000 1.221 220 Y HN 0.011 nan 8.280 nan 0.000 0.486 221 T N 2.649 117.109 114.554 -0.158 0.000 2.991 221 T HA 0.434 4.784 4.350 -0.000 0.000 0.347 221 T C -0.940 173.810 174.700 0.085 0.000 1.122 221 T CA -0.613 61.449 62.100 -0.064 0.000 1.062 221 T CB 0.061 68.854 68.868 -0.126 0.000 1.043 221 T HN 0.314 nan 8.240 nan 0.000 0.491 222 V N 3.492 123.510 119.914 0.174 0.000 2.370 222 V HA 0.382 4.502 4.120 -0.000 0.000 0.283 222 V C 0.421 176.706 176.094 0.319 0.000 1.023 222 V CA -0.937 61.519 62.300 0.259 0.000 0.857 222 V CB 1.671 33.667 31.823 0.288 0.000 0.985 222 V HN 0.778 nan 8.190 nan 0.000 0.443 223 Q N 3.486 123.477 119.800 0.318 0.000 2.281 223 Q HA 0.259 4.599 4.340 -0.000 0.000 0.267 223 Q C -0.728 175.271 176.000 -0.002 0.000 1.053 223 Q CA -0.234 55.620 55.803 0.086 0.000 0.905 223 Q CB 1.276 30.000 28.738 -0.025 0.000 1.195 223 Q HN 0.623 nan 8.270 nan 0.000 0.398 224 V N 8.277 128.162 119.914 -0.049 0.000 2.470 224 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 224 V C -2.002 174.054 176.094 -0.063 0.000 1.040 224 V CA -1.414 60.878 62.300 -0.013 0.000 1.008 224 V CB 0.872 32.699 31.823 0.006 0.000 0.990 224 V HN 0.811 nan 8.190 nan 0.000 0.477 225 P HA 0.086 nan 4.420 nan 0.000 0.255 225 P C 0.957 178.229 177.300 -0.046 0.000 1.161 225 P CA 1.885 64.965 63.100 -0.033 0.000 0.768 225 P CB 0.088 31.787 31.700 -0.002 0.000 0.746 226 G N 4.392 113.148 108.800 -0.072 0.000 4.951 226 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.295 226 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.295 226 G C 0.749 175.592 174.900 -0.096 0.000 1.540 226 G CA 0.513 45.573 45.100 -0.068 0.000 1.044 226 G HN 1.015 nan 8.290 nan 0.000 0.731 227 A N 0.072 122.851 122.820 -0.069 0.000 2.771 227 A HA 0.429 4.749 4.320 -0.000 0.000 0.294 227 A C 1.927 179.480 177.584 -0.051 0.000 1.500 227 A CA 2.127 54.128 52.037 -0.061 0.000 0.829 227 A CB -1.568 17.375 19.000 -0.096 0.000 0.998 227 A HN 3.027 nan 8.150 nan 0.000 0.526 228 G N -2.289 106.488 108.800 -0.038 0.000 2.368 228 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 228 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 228 G C -0.532 174.356 174.900 -0.019 0.000 1.640 228 G CA 0.065 45.151 45.100 -0.023 0.000 0.941 228 G HN 1.467 nan 8.290 nan 0.000 0.695 229 R N 0.892 121.388 120.500 -0.008 0.000 2.896 229 R HA 0.475 4.815 4.340 -0.000 0.000 0.283 229 R C 0.444 176.741 176.300 -0.005 0.000 1.201 229 R CA -0.211 55.886 56.100 -0.005 0.000 1.178 229 R CB 0.314 30.614 30.300 0.001 0.000 1.152 229 R HN 0.477 nan 8.270 nan 0.000 0.590 230 D N -0.514 119.886 120.400 -0.001 0.000 2.520 230 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 230 D C 0.674 176.977 176.300 0.005 0.000 1.160 230 D CA 1.860 55.861 54.000 0.002 0.000 0.877 230 D CB 0.439 41.242 40.800 0.004 0.000 1.150 230 D HN 0.750 nan 8.370 nan 0.000 0.494 231 G N 2.455 111.260 108.800 0.007 0.000 2.238 231 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 231 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 231 G C 0.113 175.023 174.900 0.017 0.000 0.996 231 G CA 0.222 45.330 45.100 0.014 0.000 0.632 231 G HN 1.088 nan 8.290 nan 0.000 0.503 232 A N 1.442 124.267 122.820 0.008 0.000 2.410 232 A HA 0.821 5.141 4.320 -0.000 0.000 0.289 232 A C -2.717 174.854 177.584 -0.021 0.000 1.200 232 A CA -1.130 50.913 52.037 0.010 0.000 0.751 232 A CB 2.104 21.111 19.000 0.012 0.000 1.161 232 A HN 0.192 nan 8.150 nan 0.000 0.459 233 P HA 0.623 nan 4.420 nan 0.000 0.285 233 P C 0.026 177.163 177.300 -0.273 0.000 1.269 233 P CA -0.243 62.756 63.100 -0.168 0.000 0.844 233 P CB 2.059 33.660 31.700 -0.166 0.000 1.094 234 G N 0.642 109.163 108.800 -0.464 0.000 2.524 234 G HA2 0.707 4.667 3.960 -0.000 0.000 0.310 234 G HA3 0.707 4.667 3.960 -0.000 0.000 0.310 234 G C -1.659 172.845 174.900 -0.661 0.000 1.279 234 G CA -0.525 44.347 45.100 -0.380 0.000 0.974 234 G HN 0.288 nan 8.290 nan 0.000 0.484 235 F N -0.042 119.935 119.950 0.046 0.000 2.631 235 F HA 0.771 5.298 4.527 -0.000 0.000 0.328 235 F C 0.480 176.322 175.800 0.071 0.000 1.067 235 F CA -1.065 56.968 58.000 0.056 0.000 0.969 235 F CB 2.608 41.633 39.000 0.042 0.000 1.332 235 F HN 0.494 nan 8.300 nan 0.000 0.490 236 S N 0.965 116.847 115.700 0.303 0.000 2.500 236 S HA 0.665 5.135 4.470 -0.000 0.000 0.301 236 S C -1.405 173.343 174.600 0.246 0.000 1.092 236 S CA -0.777 57.573 58.200 0.250 0.000 1.030 236 S CB 1.040 64.394 63.200 0.257 0.000 1.031 236 S HN 0.617 nan 8.310 nan 0.000 0.483 237 K N 3.235 123.757 120.400 0.204 0.000 2.376 237 K HA 0.616 4.935 4.320 -0.000 0.000 0.257 237 K C -1.240 175.474 176.600 0.190 0.000 0.939 237 K CA -0.566 55.780 56.287 0.097 0.000 0.809 237 K CB 1.453 33.976 32.500 0.038 0.000 1.121 237 K HN 0.680 nan 8.250 nan 0.000 0.425 238 F N -0.552 119.445 119.950 0.079 0.000 2.626 238 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 238 F C -0.981 174.896 175.800 0.128 0.000 1.088 238 F CA -1.309 56.729 58.000 0.063 0.000 0.949 238 F CB 1.504 40.519 39.000 0.026 0.000 1.322 238 F HN 0.353 nan 8.300 nan 0.000 0.461 239 R N 2.389 123.036 120.500 0.245 0.000 2.686 239 R HA 0.793 5.133 4.340 -0.000 0.000 0.286 239 R C -2.425 173.978 176.300 0.173 0.000 0.969 239 R CA -0.681 55.513 56.100 0.155 0.000 0.898 239 R CB 1.929 32.249 30.300 0.034 0.000 1.183 239 R HN 0.765 nan 8.270 nan 0.000 0.456 240 L N 1.843 123.186 121.223 0.200 0.000 2.388 240 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 240 L C -0.854 175.895 176.870 -0.202 0.000 0.998 240 L CA -0.536 54.332 54.840 0.045 0.000 0.817 240 L CB 2.401 44.644 42.059 0.307 0.000 1.338 240 L HN 0.805 nan 8.230 nan 0.000 0.414 241 S N 2.020 117.495 115.700 -0.374 0.000 2.500 241 S HA 0.845 5.315 4.470 -0.000 0.000 0.301 241 S C -1.160 173.095 174.600 -0.575 0.000 1.092 241 S CA -0.674 57.311 58.200 -0.359 0.000 1.030 241 S CB 1.391 64.508 63.200 -0.138 0.000 1.031 241 S HN 0.336 nan 8.310 nan 0.000 0.483 242 Y N 0.060 120.372 120.300 0.021 0.000 2.570 242 Y HA 0.517 5.067 4.550 -0.000 0.000 0.345 242 Y C -0.598 175.231 175.900 -0.118 0.000 1.014 242 Y CA -1.415 56.678 58.100 -0.011 0.000 1.063 242 Y CB 0.970 39.463 38.460 0.056 0.000 1.272 242 Y HN 0.756 nan 8.280 nan 0.000 0.477 243 Y N 4.699 124.949 120.300 -0.084 0.000 2.327 243 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 243 Y C -2.465 173.074 175.900 -0.602 0.000 1.035 243 Y CA -2.895 55.027 58.100 -0.296 0.000 1.165 243 Y CB 1.327 39.631 38.460 -0.260 0.000 1.181 243 Y HN 0.262 nan 8.280 nan 0.000 0.494 244 P HA 0.091 nan 4.420 nan 0.000 0.268 244 P C -1.413 175.542 177.300 -0.575 0.000 1.541 244 P CA 0.219 62.647 63.100 -1.120 0.000 1.093 244 P CB -0.364 30.934 31.700 -0.670 0.000 1.551 245 H N 1.440 120.399 119.070 -0.185 0.000 2.878 245 H HA 0.155 4.711 4.556 -0.000 0.000 0.290 245 H C 0.440 175.807 175.328 0.065 0.000 1.065 245 H CA 0.031 56.158 56.048 0.131 0.000 1.477 245 H CB 0.136 29.985 29.762 0.145 0.000 1.484 245 H HN 0.394 nan 8.280 nan 0.000 0.504 246 C N 4.643 124.070 119.300 0.212 0.000 2.601 246 C HA -0.052 4.408 4.460 -0.000 0.000 0.409 246 C C 2.049 177.135 174.990 0.161 0.000 1.293 246 C CA -0.449 58.671 59.018 0.170 0.000 2.101 246 C CB -0.137 27.683 27.740 0.133 0.000 2.639 246 C HN 0.864 nan 8.230 nan 0.000 0.592 247 L N 5.052 126.337 121.223 0.102 0.000 1.965 247 L HA -0.224 4.116 4.340 -0.000 0.000 0.226 247 L C 2.504 179.460 176.870 0.144 0.000 1.083 247 L CA 2.889 57.755 54.840 0.044 0.000 0.790 247 L CB -1.342 40.487 42.059 -0.383 0.000 0.898 247 L HN 0.821 nan 8.230 nan 0.000 0.439 248 A N -1.557 121.314 122.820 0.085 0.000 1.940 248 A HA -0.342 3.978 4.320 -0.000 0.000 0.221 248 A C 2.556 180.205 177.584 0.108 0.000 1.190 248 A CA 2.838 54.930 52.037 0.092 0.000 0.647 248 A CB -1.416 17.628 19.000 0.073 0.000 0.821 248 A HN 0.673 nan 8.150 nan 0.000 0.457 249 S N -2.045 113.740 115.700 0.142 0.000 2.368 249 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 249 S C 1.774 176.450 174.600 0.127 0.000 1.029 249 S CA 1.509 59.797 58.200 0.146 0.000 0.988 249 S CB -0.497 62.831 63.200 0.214 0.000 0.838 249 S HN 0.537 nan 8.310 nan 0.000 0.462 250 F N 2.136 122.109 119.950 0.038 0.000 2.134 250 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 250 F C 2.517 178.193 175.800 -0.207 0.000 1.097 250 F CA 1.971 59.910 58.000 -0.101 0.000 1.264 250 F CB -0.898 38.057 39.000 -0.074 0.000 1.001 250 F HN 0.190 nan 8.300 nan 0.000 0.479 251 T N -0.284 114.330 114.554 0.100 0.000 2.665 251 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 251 T C 1.868 176.407 174.700 -0.268 0.000 1.035 251 T CA 1.857 63.902 62.100 -0.092 0.000 1.151 251 T CB -0.434 68.462 68.868 0.046 0.000 0.862 251 T HN 0.444 nan 8.240 nan 0.000 0.438 252 E N 0.135 120.250 120.200 -0.141 0.000 2.031 252 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 252 E C 2.210 178.704 176.600 -0.177 0.000 0.994 252 E CA 0.871 57.195 56.400 -0.126 0.000 0.800 252 E CB -0.169 29.502 29.700 -0.049 0.000 0.752 252 E HN 0.183 nan 8.360 nan 0.000 0.447 253 L N 0.764 121.850 121.223 -0.229 0.000 1.971 253 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 253 L C 2.575 179.214 176.870 -0.384 0.000 1.072 253 L CA 1.519 56.182 54.840 -0.294 0.000 0.758 253 L CB -1.098 40.733 42.059 -0.380 0.000 0.889 253 L HN 0.158 nan 8.230 nan 0.000 0.433 254 V N -0.787 118.762 119.914 -0.609 0.000 2.332 254 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 254 V C 2.519 178.564 176.094 -0.083 0.000 1.055 254 V CA 1.988 64.010 62.300 -0.464 0.000 1.038 254 V CB -0.202 31.286 31.823 -0.558 0.000 0.651 254 V HN 0.637 nan 8.190 nan 0.000 0.450 255 Q N -0.608 119.111 119.800 -0.135 0.000 2.084 255 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 255 Q C 2.263 178.298 176.000 0.058 0.000 0.978 255 Q CA 1.926 57.719 55.803 -0.017 0.000 0.844 255 Q CB -0.247 28.412 28.738 -0.133 0.000 0.898 255 Q HN 0.828 nan 8.270 nan 0.000 0.426 256 E N 0.660 120.839 120.200 -0.034 0.000 2.153 256 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 256 E C 1.766 178.349 176.600 -0.028 0.000 0.988 256 E CA 0.919 57.303 56.400 -0.027 0.000 0.811 256 E CB -0.052 29.613 29.700 -0.059 0.000 0.746 256 E HN 0.308 nan 8.360 nan 0.000 0.466 257 A N 0.095 122.872 122.820 -0.072 0.000 2.070 257 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 257 A C 1.401 178.819 177.584 -0.277 0.000 1.159 257 A CA 0.847 52.764 52.037 -0.201 0.000 0.656 257 A CB -0.528 18.272 19.000 -0.333 0.000 0.800 257 A HN 0.369 nan 8.150 nan 0.000 0.453 258 F N -0.800 119.109 119.950 -0.068 0.000 2.641 258 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 258 F C 1.728 177.512 175.800 -0.025 0.000 1.098 258 F CA 0.392 58.370 58.000 -0.037 0.000 1.318 258 F CB 0.125 39.108 39.000 -0.027 0.000 1.035 258 F HN 0.298 nan 8.300 nan 0.000 0.551 259 G N 0.641 109.499 108.800 0.096 0.000 2.258 259 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.274 259 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.274 259 G C 1.406 176.348 174.900 0.071 0.000 1.021 259 G CA 0.345 45.480 45.100 0.059 0.000 0.798 259 G HN 1.098 nan 8.290 nan 0.000 0.507 260 G N -1.236 107.620 108.800 0.094 0.000 2.267 260 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 260 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 260 G C 0.675 175.611 174.900 0.061 0.000 0.998 260 G CA 0.679 45.816 45.100 0.061 0.000 0.620 260 G HN 1.161 nan 8.290 nan 0.000 0.529 261 R N 0.976 121.531 120.500 0.091 0.000 2.893 261 R HA 0.481 4.821 4.340 -0.000 0.000 0.243 261 R C 0.545 176.875 176.300 0.049 0.000 1.481 261 R CA 0.800 56.943 56.100 0.072 0.000 1.250 261 R CB -1.041 29.311 30.300 0.087 0.000 1.213 261 R HN 1.158 nan 8.270 nan 0.000 0.609 262 C N -1.255 118.028 119.300 -0.027 0.000 3.292 262 C HA 0.409 4.869 4.460 -0.000 0.000 0.338 262 C C -1.237 173.693 174.990 -0.101 0.000 1.323 262 C CA -1.139 57.783 59.018 -0.161 0.000 1.232 262 C CB 1.810 29.280 27.740 -0.449 0.000 1.517 262 C HN 0.640 nan 8.230 nan 0.000 0.470 263 Q N 0.776 120.503 119.800 -0.121 0.000 2.341 263 Q HA 0.568 4.908 4.340 -0.000 0.000 0.268 263 Q C -0.967 175.012 176.000 -0.035 0.000 1.013 263 Q CA 0.048 55.825 55.803 -0.043 0.000 0.798 263 Q CB 1.018 29.738 28.738 -0.029 0.000 1.253 263 Q HN 0.836 nan 8.270 nan 0.000 0.457 264 H N 0.930 119.962 119.070 -0.063 0.000 2.502 264 H HA 0.773 5.329 4.556 -0.000 0.000 0.338 264 H C -0.980 174.361 175.328 0.021 0.000 1.155 264 H CA -0.015 56.015 56.048 -0.029 0.000 1.237 264 H CB 1.277 31.036 29.762 -0.005 0.000 1.534 264 H HN 0.586 nan 8.280 nan 0.000 0.523 265 S N 3.329 118.532 115.700 -0.828 0.000 2.578 265 S HA 0.488 4.958 4.470 -0.000 0.000 0.272 265 S C -1.754 172.523 174.600 -0.537 0.000 1.145 265 S CA -0.319 57.614 58.200 -0.445 0.000 0.835 265 S CB 0.828 63.941 63.200 -0.144 0.000 1.104 265 S HN 1.015 nan 8.310 nan 0.000 0.458 266 V N 2.441 122.203 119.914 -0.253 0.000 2.888 266 V HA 0.817 4.937 4.120 -0.000 0.000 0.309 266 V C -1.788 174.236 176.094 -0.116 0.000 1.114 266 V CA -0.888 61.254 62.300 -0.264 0.000 0.940 266 V CB 1.489 33.103 31.823 -0.348 0.000 1.021 266 V HN 1.108 nan 8.190 nan 0.000 0.426 267 L N 4.994 126.092 121.223 -0.209 0.000 2.303 267 L HA 0.884 5.224 4.340 -0.000 0.000 0.266 267 L C 1.383 178.134 176.870 -0.199 0.000 1.011 267 L CA -0.194 54.550 54.840 -0.159 0.000 0.818 267 L CB 1.371 43.230 42.059 -0.334 0.000 1.326 267 L HN 0.746 nan 8.230 nan 0.000 0.435 268 G N -0.655 108.097 108.800 -0.080 0.000 2.630 268 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.195 268 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.195 268 G C 0.158 174.850 174.900 -0.346 0.000 1.493 268 G CA 0.358 45.350 45.100 -0.181 0.000 0.890 268 G HN 0.688 nan 8.290 nan 0.000 0.475 269 D N -0.171 120.127 120.400 -0.170 0.000 2.895 269 D HA 0.366 5.006 4.640 -0.000 0.000 0.258 269 D C -0.257 175.957 176.300 -0.143 0.000 1.311 269 D CA -0.479 53.400 54.000 -0.202 0.000 0.843 269 D CB -0.279 40.530 40.800 0.015 0.000 1.055 269 D HN 0.280 nan 8.370 nan 0.000 0.486 270 F N -0.389 119.324 119.950 -0.394 0.000 2.599 270 F HA -0.263 4.264 4.527 -0.000 0.000 0.287 270 F C 0.415 175.943 175.800 -0.454 0.000 0.685 270 F CA 0.322 57.956 58.000 -0.611 0.000 1.610 270 F CB -0.814 37.881 39.000 -0.508 0.000 1.930 270 F HN -0.032 nan 8.300 nan 0.000 0.333 271 K N -0.482 119.820 120.400 -0.165 0.000 2.395 271 K HA 0.635 4.955 4.320 -0.000 0.000 0.247 271 K C -2.793 173.783 176.600 -0.040 0.000 0.973 271 K CA -2.010 54.224 56.287 -0.089 0.000 0.828 271 K CB 1.372 33.809 32.500 -0.105 0.000 1.272 271 K HN -0.339 nan 8.250 nan 0.000 0.439 272 P HA -0.050 nan 4.420 nan 0.000 0.266 272 P C -1.230 176.135 177.300 0.108 0.000 1.193 272 P CA 0.284 63.410 63.100 0.045 0.000 0.770 272 P CB 0.127 31.845 31.700 0.030 0.000 0.836 273 Y N 2.850 123.152 120.300 0.002 0.000 2.346 273 Y HA 0.509 5.059 4.550 -0.000 0.000 0.332 273 Y C -0.534 175.397 175.900 0.052 0.000 0.985 273 Y CA -0.908 57.219 58.100 0.046 0.000 1.112 273 Y CB 1.545 40.058 38.460 0.088 0.000 1.170 273 Y HN 0.245 nan 8.280 nan 0.000 0.447 274 R N 6.794 126.874 120.500 -0.699 0.000 2.480 274 R HA 0.446 4.786 4.340 -0.000 0.000 0.306 274 R C -2.900 172.927 176.300 -0.789 0.000 0.958 274 R CA -2.113 53.661 56.100 -0.543 0.000 0.861 274 R CB 1.473 31.629 30.300 -0.240 0.000 1.171 274 R HN 0.446 nan 8.270 nan 0.000 0.445 275 P HA 0.014 nan 4.420 nan 0.000 0.265 275 P C 0.650 177.869 177.300 -0.136 0.000 1.193 275 P CA 0.824 63.769 63.100 -0.258 0.000 0.765 275 P CB 0.766 32.453 31.700 -0.022 0.000 0.823 276 G N 1.407 110.181 108.800 -0.044 0.000 2.195 276 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 276 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 276 G C 0.187 175.075 174.900 -0.021 0.000 0.984 276 G CA 0.130 45.224 45.100 -0.011 0.000 0.633 276 G HN 0.755 nan 8.290 nan 0.000 0.525 277 Q N 0.110 119.871 119.800 -0.065 0.000 2.474 277 Q HA 0.670 5.010 4.340 -0.000 0.000 0.256 277 Q C 1.671 177.692 176.000 0.035 0.000 1.048 277 Q CA 0.477 56.262 55.803 -0.029 0.000 0.922 277 Q CB 0.904 29.608 28.738 -0.056 0.000 1.288 277 Q HN 0.898 nan 8.270 nan 0.000 0.484 278 A N 2.522 125.371 122.820 0.049 0.000 1.841 278 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 278 A C 0.686 178.324 177.584 0.090 0.000 1.199 278 A CA 1.109 53.183 52.037 0.062 0.000 0.621 278 A CB -1.032 18.004 19.000 0.059 0.000 0.835 278 A HN 0.826 nan 8.150 nan 0.000 0.445 279 Y N 0.616 120.909 120.300 -0.012 0.000 2.721 279 Y HA 0.273 4.823 4.550 -0.000 0.000 0.329 279 Y C -0.394 175.495 175.900 -0.019 0.000 1.211 279 Y CA 0.021 58.105 58.100 -0.027 0.000 1.512 279 Y CB 0.449 38.890 38.460 -0.031 0.000 1.249 279 Y HN 0.066 nan 8.280 nan 0.000 0.549 280 V N 9.665 129.195 119.914 -0.641 0.000 2.311 280 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 280 V C -1.945 173.547 176.094 -1.004 0.000 1.022 280 V CA -1.889 60.059 62.300 -0.587 0.000 0.830 280 V CB 0.662 32.213 31.823 -0.453 0.000 1.012 280 V HN 0.708 nan 8.190 nan 0.000 0.452 281 P HA 0.146 nan 4.420 nan 0.000 0.271 281 P C 0.485 177.305 177.300 -0.800 0.000 1.218 281 P CA -0.181 62.443 63.100 -0.793 0.000 0.780 281 P CB 1.261 32.491 31.700 -0.784 0.000 0.901 282 C N 1.007 119.920 119.300 -0.644 0.000 2.504 282 C HA 0.110 4.570 4.460 -0.000 0.000 0.279 282 C C 0.845 175.285 174.990 -0.917 0.000 1.358 282 C CA 0.608 59.199 59.018 -0.711 0.000 1.747 282 C CB -1.162 26.238 27.740 -0.567 0.000 2.037 282 C HN 0.519 nan 8.230 nan 0.000 0.503 283 Y N -2.116 117.859 120.300 -0.541 0.000 2.602 283 Y HA 0.566 5.116 4.550 -0.000 0.000 0.342 283 Y C -0.482 174.951 175.900 -0.778 0.000 1.029 283 Y CA -1.037 56.763 58.100 -0.500 0.000 1.080 283 Y CB 1.004 39.266 38.460 -0.331 0.000 1.284 283 Y HN -0.070 nan 8.280 nan 0.000 0.485 284 F N 2.891 122.610 119.950 -0.385 0.000 2.499 284 F HA 0.461 4.988 4.527 -0.000 0.000 0.333 284 F C -0.862 174.515 175.800 -0.704 0.000 1.138 284 F CA -0.893 56.723 58.000 -0.640 0.000 0.945 284 F CB 1.097 39.651 39.000 -0.744 0.000 1.181 284 F HN 0.114 nan 8.300 nan 0.000 0.435 285 I N 4.180 124.441 120.570 -0.515 0.000 2.304 285 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 285 I C 0.022 175.898 176.117 -0.401 0.000 1.018 285 I CA -0.480 60.505 61.300 -0.525 0.000 1.260 285 I CB 0.437 37.889 38.000 -0.913 0.000 1.390 285 I HN 0.520 nan 8.210 nan 0.000 0.475 286 H N 5.463 124.439 119.070 -0.158 0.000 2.604 286 H HA 0.407 4.963 4.556 -0.000 0.000 0.306 286 H C -0.579 174.735 175.328 -0.023 0.000 1.075 286 H CA -0.432 55.597 56.048 -0.032 0.000 1.357 286 H CB 2.333 32.226 29.762 0.218 0.000 1.426 286 H HN 0.257 nan 8.280 nan 0.000 0.470 287 V N 6.136 126.043 119.914 -0.013 0.000 2.334 287 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 287 V C -0.124 175.923 176.094 -0.080 0.000 1.016 287 V CA -0.636 61.679 62.300 0.025 0.000 0.832 287 V CB 1.540 33.429 31.823 0.111 0.000 0.999 287 V HN 0.499 nan 8.190 nan 0.000 0.439 288 L N 4.640 125.820 121.223 -0.072 0.000 2.346 288 L HA 0.628 4.968 4.340 -0.000 0.000 0.276 288 L C -0.150 176.553 176.870 -0.279 0.000 1.006 288 L CA -0.435 54.275 54.840 -0.216 0.000 0.817 288 L CB 2.015 43.837 42.059 -0.395 0.000 1.272 288 L HN 0.637 nan 8.230 nan 0.000 0.421 289 K N 3.815 124.040 120.400 -0.291 0.000 2.507 289 K HA 0.232 4.552 4.320 -0.000 0.000 0.253 289 K C -0.358 176.110 176.600 -0.221 0.000 0.969 289 K CA -0.611 55.543 56.287 -0.221 0.000 0.908 289 K CB 1.396 33.807 32.500 -0.149 0.000 1.127 289 K HN 0.548 nan 8.250 nan 0.000 0.437 290 K N 2.728 123.024 120.400 -0.173 0.000 2.448 290 K HA -0.020 4.300 4.320 -0.000 0.000 0.278 290 K C 0.732 177.335 176.600 0.006 0.000 1.009 290 K CA 0.646 56.906 56.287 -0.046 0.000 0.995 290 K CB 0.751 33.359 32.500 0.180 0.000 0.917 290 K HN 0.765 nan 8.250 nan 0.000 0.481 291 T N 0.522 115.090 114.554 0.022 0.000 3.046 291 T HA 0.169 4.519 4.350 -0.000 0.000 0.242 291 T C 1.122 175.852 174.700 0.050 0.000 1.018 291 T CA 0.216 62.335 62.100 0.031 0.000 1.131 291 T CB -0.053 68.828 68.868 0.021 0.000 0.904 291 T HN 0.542 nan 8.240 nan 0.000 0.459 292 G N 0.000 108.840 108.800 0.067 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.139 45.100 0.065 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925