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 1wog_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.851 174.900 -0.082 0.000 0.946 3 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 4 P HA 0.575 nan 4.420 nan 0.000 0.266 4 P C -0.171 177.036 177.300 -0.155 0.000 1.195 4 P CA -0.047 62.988 63.100 -0.109 0.000 0.768 4 P CB 1.522 33.160 31.700 -0.104 0.000 0.838 5 A N 2.181 124.909 122.820 -0.153 0.000 2.374 5 A HA 0.470 4.792 4.320 0.003 0.000 0.317 5 A C -0.048 177.432 177.584 -0.174 0.000 1.094 5 A CA -0.771 51.159 52.037 -0.179 0.000 0.765 5 A CB 0.759 19.684 19.000 -0.126 0.000 1.268 5 A HN 0.709 nan 8.150 nan 0.000 0.438 6 H N 1.080 120.073 119.070 -0.127 0.000 2.852 6 H HA 0.147 4.705 4.556 0.003 0.000 0.362 6 H C 0.188 175.375 175.328 -0.234 0.000 1.122 6 H CA 0.357 56.302 56.048 -0.172 0.000 1.419 6 H CB 0.525 30.194 29.762 -0.156 0.000 1.401 6 H HN 0.353 nan 8.280 nan 0.000 0.609 7 L N 3.489 124.579 121.223 -0.222 0.000 2.454 7 L HA 0.112 4.453 4.340 0.003 0.000 0.256 7 L C -0.932 175.682 176.870 -0.426 0.000 1.136 7 L CA -1.734 52.857 54.840 -0.414 0.000 0.804 7 L CB 0.107 41.678 42.059 -0.812 0.000 1.181 7 L HN 0.403 nan 8.230 nan 0.000 0.469 8 P HA -0.195 nan 4.420 nan 0.000 0.217 8 P C 0.899 178.123 177.300 -0.127 0.000 1.148 8 P CA 1.670 64.676 63.100 -0.157 0.000 0.834 8 P CB -0.046 31.626 31.700 -0.048 0.000 0.783 9 Y N -2.561 117.712 120.300 -0.043 0.000 2.471 9 Y HA 0.501 5.052 4.550 0.002 0.000 0.286 9 Y C 0.904 176.749 175.900 -0.092 0.000 1.188 9 Y CA -0.748 57.318 58.100 -0.057 0.000 1.286 9 Y CB -0.704 37.732 38.460 -0.040 0.000 1.072 9 Y HN -0.251 nan 8.280 nan 0.000 0.517 10 G N -0.301 108.333 108.800 -0.276 0.000 2.453 10 G HA2 0.567 4.529 3.960 0.003 0.000 0.323 10 G HA3 0.567 4.529 3.960 0.003 0.000 0.323 10 G C -0.129 174.380 174.900 -0.651 0.000 1.198 10 G CA -0.387 44.489 45.100 -0.374 0.000 0.959 10 G HN 0.803 nan 8.290 nan 0.000 0.482 11 G N -0.228 108.102 108.800 -0.783 0.000 2.795 11 G HA2 0.010 3.972 3.960 0.003 0.000 0.664 11 G HA3 0.010 3.972 3.960 0.003 0.000 0.664 11 G C -0.305 174.453 174.900 -0.237 0.000 1.381 11 G CA -0.592 44.144 45.100 -0.606 0.000 0.853 11 G HN 0.840 nan 8.290 nan 0.000 0.545 12 I N 2.105 122.597 120.570 -0.130 0.000 2.471 12 I HA 0.244 4.415 4.170 0.003 0.000 0.286 12 I C -1.250 174.835 176.117 -0.054 0.000 1.079 12 I CA -2.135 59.125 61.300 -0.066 0.000 1.398 12 I CB 0.575 38.556 38.000 -0.032 0.000 1.403 12 I HN 0.357 nan 8.210 nan 0.000 0.530 13 P HA 0.133 nan 4.420 nan 0.000 0.273 13 P C -0.397 176.912 177.300 0.014 0.000 1.428 13 P CA -0.122 62.968 63.100 -0.017 0.000 0.995 13 P CB -0.099 31.600 31.700 -0.001 0.000 1.286 14 T N 0.233 114.791 114.554 0.007 0.000 2.912 14 T HA 0.432 4.783 4.350 0.003 0.000 0.288 14 T C -0.197 174.544 174.700 0.069 0.000 1.030 14 T CA -0.944 61.185 62.100 0.047 0.000 1.020 14 T CB 0.975 69.855 68.868 0.021 0.000 1.056 14 T HN 0.055 nan 8.240 nan 0.000 0.480 15 F N 2.632 122.583 119.950 0.001 0.000 2.602 15 F HA 0.349 4.878 4.527 0.003 0.000 0.385 15 F C 1.432 177.221 175.800 -0.018 0.000 1.063 15 F CA 0.589 58.598 58.000 0.015 0.000 1.233 15 F CB -0.436 38.597 39.000 0.056 0.000 1.067 15 F HN 1.185 nan 8.300 nan 0.000 0.564 16 A N 4.480 126.893 122.820 -0.678 0.000 2.829 16 A HA -0.342 3.980 4.320 0.003 0.000 0.267 16 A C 1.577 178.964 177.584 -0.328 0.000 1.370 16 A CA 1.378 53.077 52.037 -0.564 0.000 0.900 16 A CB -2.226 16.374 19.000 -0.666 0.000 1.044 16 A HN 1.101 nan 8.150 nan 0.000 0.691 17 R N -3.768 116.610 120.500 -0.204 0.000 3.641 17 R HA -0.196 4.146 4.340 0.003 0.000 0.286 17 R C 0.368 176.614 176.300 -0.090 0.000 1.153 17 R CA 1.185 57.211 56.100 -0.124 0.000 0.775 17 R CB -2.168 28.052 30.300 -0.133 0.000 1.215 17 R HN 2.196 nan 8.270 nan 0.000 0.474 18 A N 1.158 123.945 122.820 -0.055 0.000 2.332 18 A HA 0.546 4.868 4.320 0.003 0.000 0.258 18 A C -1.937 175.641 177.584 -0.011 0.000 1.087 18 A CA -0.982 51.053 52.037 -0.003 0.000 0.802 18 A CB 0.198 19.258 19.000 0.100 0.000 1.042 18 A HN 0.247 nan 8.150 nan 0.000 0.489 19 P HA 0.166 nan 4.420 nan 0.000 0.269 19 P C -0.686 176.566 177.300 -0.081 0.000 1.209 19 P CA -0.180 62.897 63.100 -0.038 0.000 0.776 19 P CB 0.558 32.241 31.700 -0.028 0.000 0.876 20 L N 4.845 126.024 121.223 -0.073 0.000 2.349 20 L HA 0.404 4.746 4.340 0.003 0.000 0.275 20 L C -0.133 176.647 176.870 -0.149 0.000 1.115 20 L CA -0.177 54.604 54.840 -0.097 0.000 0.820 20 L CB 0.805 42.836 42.059 -0.048 0.000 1.135 20 L HN 0.362 nan 8.230 nan 0.000 0.445 21 V N 1.757 121.529 119.914 -0.238 0.000 3.206 21 V HA 0.641 4.763 4.120 0.003 0.000 0.305 21 V C -1.014 174.977 176.094 -0.172 0.000 1.257 21 V CA -0.995 61.132 62.300 -0.288 0.000 1.057 21 V CB 1.945 33.300 31.823 -0.780 0.000 1.075 21 V HN 0.721 nan 8.190 nan 0.000 0.443 22 Q N 0.992 120.783 119.800 -0.015 0.000 2.222 22 Q HA 0.471 4.813 4.340 0.003 0.000 0.252 22 Q C -2.127 174.039 176.000 0.276 0.000 0.926 22 Q CA -2.151 53.713 55.803 0.102 0.000 0.899 22 Q CB 1.765 30.575 28.738 0.120 0.000 1.250 22 Q HN 0.554 nan 8.270 nan 0.000 0.441 23 P HA -0.165 nan 4.420 nan 0.000 0.218 23 P C 0.282 177.776 177.300 0.324 0.000 1.146 23 P CA 1.452 64.748 63.100 0.326 0.000 0.813 23 P CB 0.316 32.130 31.700 0.191 0.000 0.778 24 D N -2.128 118.411 120.400 0.232 0.000 2.501 24 D HA 0.145 4.786 4.640 0.003 0.000 0.226 24 D C 0.810 177.196 176.300 0.144 0.000 1.198 24 D CA -0.293 53.788 54.000 0.135 0.000 0.830 24 D CB -0.343 40.502 40.800 0.077 0.000 1.014 24 D HN -0.043 nan 8.370 nan 0.000 0.496 25 G N 0.074 109.053 108.800 0.298 0.000 2.557 25 G HA2 0.230 4.192 3.960 0.003 0.000 0.292 25 G HA3 0.230 4.192 3.960 0.003 0.000 0.292 25 G C -0.598 174.428 174.900 0.209 0.000 1.237 25 G CA -0.647 44.632 45.100 0.298 0.000 0.978 25 G HN 0.093 nan 8.290 nan 0.000 0.498 26 D N 0.760 121.274 120.400 0.190 0.000 2.517 26 D HA 0.277 4.918 4.640 0.003 0.000 0.220 26 D C 0.034 176.447 176.300 0.188 0.000 1.158 26 D CA -0.547 53.505 54.000 0.086 0.000 0.992 26 D CB -0.078 40.763 40.800 0.068 0.000 1.058 26 D HN 0.406 nan 8.370 nan 0.000 0.516 27 W N 1.697 123.008 121.300 0.017 0.000 3.074 27 W HA 0.555 5.216 4.660 0.002 0.000 0.332 27 W C -1.678 174.852 176.519 0.018 0.000 1.253 27 W CA -0.964 56.393 57.345 0.020 0.000 1.180 27 W CB 0.672 30.148 29.460 0.026 0.000 1.445 27 W HN 0.059 nan 8.180 nan 0.000 0.573 28 Q N 1.187 121.139 119.800 0.254 0.000 2.320 28 Q HA 0.685 5.027 4.340 0.003 0.000 0.272 28 Q C -1.145 175.035 176.000 0.300 0.000 1.023 28 Q CA -0.551 55.300 55.803 0.080 0.000 0.855 28 Q CB 2.870 31.599 28.738 -0.015 0.000 1.367 28 Q HN 0.700 nan 8.270 nan 0.000 0.406 29 A N 1.150 124.153 122.820 0.305 0.000 2.612 29 A HA 0.448 4.770 4.320 0.003 0.000 0.293 29 A C -0.579 177.085 177.584 0.134 0.000 1.075 29 A CA -0.617 51.560 52.037 0.234 0.000 0.680 29 A CB 1.196 20.367 19.000 0.286 0.000 1.279 29 A HN 0.720 nan 8.150 nan 0.000 0.411 30 D N -0.317 120.097 120.400 0.023 0.000 2.144 30 D HA 0.016 4.658 4.640 0.003 0.000 0.199 30 D C 0.461 176.761 176.300 0.001 0.000 0.984 30 D CA 1.913 55.927 54.000 0.022 0.000 0.834 30 D CB 0.101 40.825 40.800 -0.127 0.000 0.955 30 D HN 0.261 nan 8.370 nan 0.000 0.465 31 V N 0.111 119.876 119.914 -0.247 0.000 2.709 31 V HA 0.679 4.801 4.120 0.003 0.000 0.308 31 V C -0.531 175.511 176.094 -0.086 0.000 1.062 31 V CA -1.004 61.137 62.300 -0.265 0.000 0.901 31 V CB 2.015 33.349 31.823 -0.815 0.000 1.003 31 V HN 0.113 nan 8.190 nan 0.000 0.425 32 A N 3.236 126.073 122.820 0.027 0.000 2.374 32 A HA 0.958 5.280 4.320 0.003 0.000 0.305 32 A C -0.310 177.266 177.584 -0.013 0.000 1.053 32 A CA -0.272 51.802 52.037 0.061 0.000 0.726 32 A CB 1.647 20.813 19.000 0.276 0.000 1.229 32 A HN 1.402 nan 8.150 nan 0.000 0.431 33 A N 1.411 124.218 122.820 -0.021 0.000 2.312 33 A HA 0.789 5.111 4.320 0.003 0.000 0.326 33 A C -0.928 176.643 177.584 -0.022 0.000 1.172 33 A CA -0.422 51.551 52.037 -0.106 0.000 0.821 33 A CB 0.883 19.770 19.000 -0.188 0.000 1.166 33 A HN 1.769 nan 8.150 nan 0.000 0.493 34 L N 1.827 123.068 121.223 0.030 0.000 2.470 34 L HA 0.725 5.067 4.340 0.003 0.000 0.268 34 L C 0.141 177.114 176.870 0.172 0.000 0.964 34 L CA 0.103 55.040 54.840 0.162 0.000 0.839 34 L CB 1.872 44.141 42.059 0.350 0.000 1.276 34 L HN 0.828 nan 8.230 nan 0.000 0.403 35 G N 3.286 112.156 108.800 0.117 0.000 2.389 35 G HA2 0.585 4.547 3.960 0.003 0.000 0.317 35 G HA3 0.585 4.547 3.960 0.003 0.000 0.317 35 G C -1.281 173.684 174.900 0.107 0.000 1.137 35 G CA -0.478 44.685 45.100 0.105 0.000 0.870 35 G HN 0.532 nan 8.290 nan 0.000 0.496 36 V N 3.242 123.219 119.914 0.105 0.000 2.383 36 V HA 0.253 4.375 4.120 0.003 0.000 0.264 36 V C -2.076 174.090 176.094 0.120 0.000 1.001 36 V CA -1.194 61.163 62.300 0.095 0.000 0.828 36 V CB 1.759 33.621 31.823 0.064 0.000 1.069 36 V HN 0.717 nan 8.190 nan 0.000 0.451 37 P HA 0.121 nan 4.420 nan 0.000 0.231 37 P C -0.628 176.720 177.300 0.081 0.000 1.756 37 P CA 0.158 63.295 63.100 0.062 0.000 0.990 37 P CB -0.304 31.413 31.700 0.029 0.000 1.973 38 F N 3.338 123.266 119.950 -0.037 0.000 2.427 38 F HA 0.312 4.840 4.527 0.002 0.000 0.348 38 F C 0.047 175.830 175.800 -0.028 0.000 1.125 38 F CA -0.661 57.320 58.000 -0.032 0.000 0.989 38 F CB 1.544 40.544 39.000 0.000 0.000 1.165 38 F HN -0.072 nan 8.300 nan 0.000 0.442 39 D N 4.743 124.921 120.400 -0.371 0.000 2.582 39 D HA 0.020 4.662 4.640 0.003 0.000 0.246 39 D C 0.997 177.107 176.300 -0.316 0.000 1.334 39 D CA 0.087 53.953 54.000 -0.224 0.000 0.805 39 D CB -0.881 39.823 40.800 -0.160 0.000 1.087 39 D HN 0.564 nan 8.370 nan 0.000 0.499 40 I N -3.362 116.819 120.570 -0.648 0.000 3.564 40 I HA 0.395 4.567 4.170 0.003 0.000 0.294 40 I C 1.563 177.583 176.117 -0.162 0.000 1.289 40 I CA 0.203 61.261 61.300 -0.404 0.000 1.325 40 I CB 0.168 37.890 38.000 -0.464 0.000 1.039 40 I HN 0.021 nan 8.210 nan 0.000 0.474 41 A N 1.649 124.458 122.820 -0.018 0.000 2.147 41 A HA 0.345 4.667 4.320 0.003 0.000 0.211 41 A C 1.123 178.784 177.584 0.128 0.000 1.160 41 A CA -0.138 52.012 52.037 0.187 0.000 0.781 41 A CB -0.390 18.873 19.000 0.437 0.000 0.842 41 A HN 0.509 nan 8.150 nan 0.000 0.475 42 L N -3.133 118.142 121.223 0.087 0.000 2.464 42 L HA 0.670 5.012 4.340 0.003 0.000 0.264 42 L C 0.892 177.807 176.870 0.077 0.000 1.199 42 L CA 0.608 55.498 54.840 0.084 0.000 0.818 42 L CB 0.176 42.282 42.059 0.079 0.000 1.102 42 L HN -0.026 nan 8.230 nan 0.000 0.473 43 G N -0.233 108.620 108.800 0.088 0.000 3.434 43 G HA2 0.238 4.200 3.960 0.003 0.000 0.258 43 G HA3 0.238 4.200 3.960 0.003 0.000 0.258 43 G C 0.123 175.134 174.900 0.185 0.000 1.128 43 G CA 0.086 45.241 45.100 0.092 0.000 0.792 43 G HN 0.710 nan 8.290 nan 0.000 0.539 44 F N -0.356 119.592 119.950 -0.004 0.000 1.985 44 F HA 0.470 4.999 4.527 0.003 0.000 0.215 44 F C -0.146 175.659 175.800 0.008 0.000 1.274 44 F CA -1.069 56.933 58.000 0.003 0.000 1.258 44 F CB 0.638 39.642 39.000 0.006 0.000 1.952 44 F HN -0.259 nan 8.300 nan 0.000 0.131 45 R N 2.584 122.907 120.500 -0.294 0.000 2.198 45 R HA 0.319 4.661 4.340 0.003 0.000 0.339 45 R C -2.567 173.652 176.300 -0.135 0.000 1.020 45 R CA -1.745 54.132 56.100 -0.372 0.000 0.864 45 R CB 0.809 30.729 30.300 -0.633 0.000 1.105 45 R HN 0.140 nan 8.270 nan 0.000 0.463 46 P HA 0.145 nan 4.420 nan 0.000 0.274 46 P C 0.364 177.646 177.300 -0.031 0.000 1.256 46 P CA 0.031 63.095 63.100 -0.060 0.000 0.795 46 P CB 1.182 32.842 31.700 -0.067 0.000 1.038 47 G N -1.103 107.666 108.800 -0.052 0.000 3.033 47 G HA2 -0.092 3.870 3.960 0.003 0.000 0.208 47 G HA3 -0.092 3.870 3.960 0.003 0.000 0.208 47 G C 1.101 175.999 174.900 -0.003 0.000 1.006 47 G CA 0.469 45.599 45.100 0.051 0.000 0.808 47 G HN 0.626 nan 8.290 nan 0.000 0.499 48 A N 1.551 124.348 122.820 -0.039 0.000 2.125 48 A HA 0.044 4.366 4.320 0.003 0.000 0.219 48 A C 2.219 179.759 177.584 -0.072 0.000 1.156 48 A CA 2.052 54.083 52.037 -0.009 0.000 0.671 48 A CB -0.556 18.456 19.000 0.021 0.000 0.794 48 A HN 0.706 nan 8.150 nan 0.000 0.459 49 R N -1.489 118.850 120.500 -0.268 0.000 2.237 49 R HA -0.051 4.290 4.340 0.003 0.000 0.219 49 R C 0.596 176.725 176.300 -0.285 0.000 1.080 49 R CA 1.340 57.241 56.100 -0.331 0.000 0.995 49 R CB -0.567 29.419 30.300 -0.524 0.000 0.875 49 R HN 0.445 nan 8.270 nan 0.000 0.462 50 F N 0.986 120.953 119.950 0.028 0.000 2.765 50 F HA 0.394 4.921 4.527 0.001 0.000 0.302 50 F C 2.363 178.188 175.800 0.041 0.000 1.111 50 F CA -0.206 57.812 58.000 0.029 0.000 1.359 50 F CB 0.001 39.011 39.000 0.017 0.000 1.097 50 F HN 0.075 nan 8.300 nan 0.000 0.577 51 A N 1.069 123.991 122.820 0.170 0.000 1.877 51 A HA -0.071 4.251 4.320 0.003 0.000 0.216 51 A C -0.099 177.563 177.584 0.130 0.000 1.186 51 A CA 1.394 53.513 52.037 0.137 0.000 0.620 51 A CB -1.793 17.268 19.000 0.102 0.000 0.822 51 A HN 0.187 nan 8.150 nan 0.000 0.443 52 P HA -0.198 nan 4.420 nan 0.000 0.215 52 P C 1.770 179.150 177.300 0.134 0.000 1.157 52 P CA 1.686 64.854 63.100 0.113 0.000 0.874 52 P CB -0.109 31.650 31.700 0.097 0.000 0.790 53 R N -0.385 120.197 120.500 0.137 0.000 2.081 53 R HA -0.089 4.253 4.340 0.003 0.000 0.235 53 R C 2.123 178.493 176.300 0.117 0.000 1.131 53 R CA 1.644 57.820 56.100 0.126 0.000 0.960 53 R CB -0.859 29.520 30.300 0.132 0.000 0.856 53 R HN 0.061 nan 8.270 nan 0.000 0.436 54 A N 0.788 123.683 122.820 0.124 0.000 1.933 54 A HA -0.111 4.211 4.320 0.003 0.000 0.218 54 A C 2.144 179.794 177.584 0.110 0.000 1.175 54 A CA 1.113 53.211 52.037 0.100 0.000 0.628 54 A CB -0.465 18.596 19.000 0.102 0.000 0.814 54 A HN 0.342 nan 8.150 nan 0.000 0.444 55 L N -1.132 120.180 121.223 0.147 0.000 2.093 55 L HA -0.165 4.177 4.340 0.003 0.000 0.208 55 L C 2.875 179.898 176.870 0.255 0.000 1.085 55 L CA 1.247 56.211 54.840 0.206 0.000 0.755 55 L CB -0.423 41.778 42.059 0.236 0.000 0.904 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 R N 0.054 120.704 120.500 0.250 0.000 2.073 56 R HA -0.174 4.168 4.340 0.003 0.000 0.234 56 R C 2.189 178.530 176.300 0.068 0.000 1.134 56 R CA 1.600 57.834 56.100 0.223 0.000 0.952 56 R CB -0.322 30.088 30.300 0.184 0.000 0.850 56 R HN 0.446 nan 8.270 nan 0.000 0.433 57 E N 0.479 120.714 120.200 0.059 0.000 2.077 57 E HA -0.175 4.176 4.350 0.003 0.000 0.193 57 E C 2.016 178.615 176.600 -0.001 0.000 0.989 57 E CA 1.228 57.639 56.400 0.018 0.000 0.800 57 E CB -0.127 29.589 29.700 0.026 0.000 0.746 57 E HN 0.362 nan 8.360 nan 0.000 0.452 58 A N 1.413 124.244 122.820 0.018 0.000 1.969 58 A HA -0.163 4.159 4.320 0.003 0.000 0.218 58 A C 2.268 179.827 177.584 -0.042 0.000 1.169 58 A CA 1.586 53.624 52.037 0.003 0.000 0.635 58 A CB -0.544 18.474 19.000 0.031 0.000 0.810 58 A HN 0.312 nan 8.150 nan 0.000 0.445 59 S N -0.014 115.632 115.700 -0.091 0.000 2.507 59 S HA 0.011 4.483 4.470 0.003 0.000 0.235 59 S C 1.524 175.990 174.600 -0.224 0.000 0.988 59 S CA 0.948 58.996 58.200 -0.252 0.000 0.944 59 S CB -0.661 62.134 63.200 -0.675 0.000 0.762 59 S HN 0.482 nan 8.310 nan 0.000 0.526 60 L N 0.223 121.357 121.223 -0.148 0.000 2.551 60 L HA 0.138 4.480 4.340 0.003 0.000 0.228 60 L C 2.539 179.347 176.870 -0.103 0.000 1.153 60 L CA 0.472 55.233 54.840 -0.132 0.000 0.851 60 L CB -0.375 41.622 42.059 -0.102 0.000 0.959 60 L HN 0.265 nan 8.230 nan 0.000 0.451 61 R N -0.752 119.702 120.500 -0.076 0.000 2.312 61 R HA 0.160 4.502 4.340 0.003 0.000 0.205 61 R C 0.430 176.727 176.300 -0.005 0.000 0.904 61 R CA 0.199 56.274 56.100 -0.042 0.000 1.052 61 R CB 0.542 30.824 30.300 -0.030 0.000 1.014 61 R HN 0.095 nan 8.270 nan 0.000 0.503 62 S N 0.710 116.404 115.700 -0.011 0.000 2.474 62 S HA 0.211 4.683 4.470 0.003 0.000 0.224 62 S C -0.311 174.328 174.600 0.065 0.000 1.209 62 S CA -0.428 57.868 58.200 0.160 0.000 1.212 62 S CB 1.314 64.578 63.200 0.106 0.000 1.137 62 S HN -0.163 nan 8.310 nan 0.000 0.446 63 V N 4.983 124.797 119.914 -0.167 0.000 2.455 63 V HA 0.287 4.408 4.120 0.003 0.000 0.273 63 V C -1.648 173.995 176.094 -0.752 0.000 1.045 63 V CA -1.634 60.434 62.300 -0.387 0.000 0.976 63 V CB 0.397 32.039 31.823 -0.302 0.000 0.993 63 V HN 0.379 nan 8.190 nan 0.000 0.475 64 P HA 0.339 nan 4.420 nan 0.000 0.274 64 P C -2.490 174.427 177.300 -0.639 0.000 1.246 64 P CA -1.223 61.210 63.100 -1.111 0.000 0.795 64 P CB 0.235 31.514 31.700 -0.702 0.000 1.006 65 P HA 0.347 nan 4.420 nan 0.000 0.277 65 P C -1.115 175.799 177.300 -0.643 0.000 1.271 65 P CA -0.153 62.681 63.100 -0.444 0.000 0.795 65 P CB 0.491 32.095 31.700 -0.160 0.000 1.101 66 F N -1.352 118.583 119.950 -0.025 0.000 2.518 66 F HA 0.314 4.842 4.527 0.003 0.000 0.323 66 F C 0.433 176.231 175.800 -0.004 0.000 1.129 66 F CA -0.456 57.532 58.000 -0.020 0.000 0.920 66 F CB 1.811 40.805 39.000 -0.009 0.000 1.160 66 F HN -0.021 nan 8.300 nan 0.000 0.440 67 T N 2.563 117.204 114.554 0.145 0.000 2.770 67 T HA 0.504 4.856 4.350 0.003 0.000 0.297 67 T C 0.568 175.322 174.700 0.089 0.000 0.997 67 T CA -0.708 61.446 62.100 0.090 0.000 0.949 67 T CB 1.069 69.961 68.868 0.040 0.000 0.941 67 T HN 0.822 nan 8.240 nan 0.000 0.457 68 G N 1.321 110.170 108.800 0.081 0.000 2.553 68 G HA2 0.362 4.324 3.960 0.003 0.000 0.278 68 G HA3 0.362 4.324 3.960 0.003 0.000 0.278 68 G C 1.054 175.977 174.900 0.038 0.000 1.349 68 G CA -0.597 44.538 45.100 0.057 0.000 1.037 68 G HN 0.635 nan 8.290 nan 0.000 0.508 69 L N -0.182 121.057 121.223 0.028 0.000 2.191 69 L HA -0.021 4.321 4.340 0.003 0.000 0.212 69 L C 2.214 179.096 176.870 0.020 0.000 1.103 69 L CA 2.483 57.336 54.840 0.020 0.000 0.769 69 L CB -0.588 41.480 42.059 0.015 0.000 0.908 69 L HN 0.680 nan 8.230 nan 0.000 0.438 70 D N -1.807 118.607 120.400 0.024 0.000 2.363 70 D HA 0.125 4.767 4.640 0.003 0.000 0.220 70 D C 1.695 178.009 176.300 0.023 0.000 0.994 70 D CA 0.766 54.780 54.000 0.023 0.000 0.890 70 D CB -0.252 40.563 40.800 0.026 0.000 0.906 70 D HN 0.350 nan 8.370 nan 0.000 0.530 71 G N -0.216 108.599 108.800 0.025 0.000 2.199 71 G HA2 -0.323 3.639 3.960 0.003 0.000 0.254 71 G HA3 -0.323 3.639 3.960 0.003 0.000 0.254 71 G C 0.203 175.120 174.900 0.028 0.000 0.982 71 G CA 0.160 45.274 45.100 0.023 0.000 0.632 71 G HN 0.457 nan 8.290 nan 0.000 0.529 72 K N 1.140 121.561 120.400 0.035 0.000 2.270 72 K HA 0.505 4.827 4.320 0.003 0.000 0.276 72 K C -0.163 176.470 176.600 0.055 0.000 1.023 72 K CA 0.205 56.516 56.287 0.040 0.000 0.955 72 K CB 0.864 33.388 32.500 0.041 0.000 0.975 72 K HN 0.119 nan 8.250 nan 0.000 0.471 73 T N 3.124 117.711 114.554 0.055 0.000 2.794 73 T HA 0.355 4.707 4.350 0.003 0.000 0.280 73 T C -0.179 174.576 174.700 0.091 0.000 0.987 73 T CA -0.774 61.368 62.100 0.070 0.000 0.993 73 T CB 0.982 69.875 68.868 0.041 0.000 0.939 73 T HN 0.384 nan 8.240 nan 0.000 0.449 74 R N 1.745 122.330 120.500 0.141 0.000 2.778 74 R HA 0.620 4.962 4.340 0.003 0.000 0.277 74 R C 0.148 176.565 176.300 0.195 0.000 0.977 74 R CA -0.929 55.273 56.100 0.171 0.000 0.950 74 R CB 1.293 31.711 30.300 0.197 0.000 1.165 74 R HN 0.632 nan 8.270 nan 0.000 0.474 75 L N 0.063 121.390 121.223 0.173 0.000 4.759 75 L HA -0.255 4.087 4.340 0.003 0.000 0.419 75 L C -0.046 176.860 176.870 0.060 0.000 1.093 75 L CA 0.286 55.204 54.840 0.130 0.000 1.037 75 L CB -1.172 41.026 42.059 0.232 0.000 2.095 75 L HN 0.629 nan 8.230 nan 0.000 0.739 76 Q N 1.100 120.932 119.800 0.053 0.000 2.255 76 Q HA 0.393 4.734 4.340 0.003 0.000 0.280 76 Q C 1.343 177.355 176.000 0.021 0.000 1.068 76 Q CA 1.613 57.429 55.803 0.022 0.000 0.911 76 Q CB 0.845 29.598 28.738 0.026 0.000 1.157 76 Q HN 0.379 nan 8.270 nan 0.000 0.380 77 G N 2.469 111.275 108.800 0.010 0.000 2.234 77 G HA2 -0.249 3.713 3.960 0.003 0.000 0.260 77 G HA3 -0.249 3.713 3.960 0.003 0.000 0.260 77 G C -0.135 174.769 174.900 0.007 0.000 0.987 77 G CA 0.061 45.169 45.100 0.014 0.000 0.625 77 G HN 0.681 nan 8.290 nan 0.000 0.532 78 V N 2.911 122.817 119.914 -0.013 0.000 2.508 78 V HA 0.495 4.617 4.120 0.003 0.000 0.281 78 V C 1.175 177.286 176.094 0.029 0.000 1.041 78 V CA 0.505 62.738 62.300 -0.111 0.000 1.016 78 V CB 0.943 32.558 31.823 -0.345 0.000 0.984 78 V HN 0.716 nan 8.190 nan 0.000 0.478 79 T N 2.862 117.400 114.554 -0.027 0.000 2.882 79 T HA 0.711 5.063 4.350 0.003 0.000 0.287 79 T C -0.764 173.953 174.700 0.028 0.000 0.992 79 T CA -0.408 61.747 62.100 0.091 0.000 1.076 79 T CB 0.914 69.825 68.868 0.071 0.000 0.961 79 T HN 0.188 nan 8.240 nan 0.000 0.490 80 F N 0.515 120.459 119.950 -0.011 0.000 2.579 80 F HA 0.809 5.337 4.527 0.002 0.000 0.324 80 F C 0.325 176.118 175.800 -0.010 0.000 1.058 80 F CA -0.986 57.022 58.000 0.013 0.000 0.944 80 F CB 2.195 41.204 39.000 0.016 0.000 1.245 80 F HN 1.031 nan 8.300 nan 0.000 0.477 81 A N 0.934 123.831 122.820 0.129 0.000 2.574 81 A HA 0.568 4.890 4.320 0.003 0.000 0.297 81 A C -2.097 175.417 177.584 -0.117 0.000 1.062 81 A CA -0.595 51.373 52.037 -0.115 0.000 0.686 81 A CB 1.705 20.432 19.000 -0.455 0.000 1.285 81 A HN 0.595 nan 8.150 nan 0.000 0.403 82 D N 1.817 122.120 120.400 -0.162 0.000 2.440 82 D HA 0.537 5.179 4.640 0.003 0.000 0.239 82 D C 0.508 176.697 176.300 -0.186 0.000 1.084 82 D CA 0.235 54.186 54.000 -0.082 0.000 0.843 82 D CB 1.757 42.570 40.800 0.022 0.000 1.097 82 D HN 0.598 nan 8.370 nan 0.000 0.531 83 A N 2.932 125.655 122.820 -0.162 0.000 2.327 83 A HA 0.534 4.856 4.320 0.003 0.000 0.228 83 A C 1.261 178.837 177.584 -0.013 0.000 1.275 83 A CA 0.638 52.603 52.037 -0.120 0.000 0.875 83 A CB -0.706 18.298 19.000 0.007 0.000 0.925 83 A HN 0.889 nan 8.150 nan 0.000 0.493 84 G N -0.266 108.531 108.800 -0.005 0.000 2.562 84 G HA2 -0.169 3.793 3.960 0.003 0.000 0.250 84 G HA3 -0.169 3.793 3.960 0.003 0.000 0.250 84 G C -0.828 174.105 174.900 0.054 0.000 1.269 84 G CA 0.106 45.222 45.100 0.028 0.000 0.919 84 G HN 0.428 nan 8.290 nan 0.000 0.574 85 D N -0.709 119.726 120.400 0.058 0.000 2.433 85 D HA 0.550 5.192 4.640 0.003 0.000 0.236 85 D C 0.380 176.718 176.300 0.063 0.000 1.026 85 D CA -0.406 53.635 54.000 0.068 0.000 0.884 85 D CB 1.814 42.654 40.800 0.066 0.000 1.384 85 D HN 0.443 nan 8.370 nan 0.000 0.477 86 V N 1.600 121.552 119.914 0.063 0.000 2.655 86 V HA 0.049 4.170 4.120 0.003 0.000 0.300 86 V C 0.734 176.853 176.094 0.042 0.000 1.044 86 V CA -0.120 62.207 62.300 0.046 0.000 1.095 86 V CB 0.275 32.114 31.823 0.026 0.000 0.952 86 V HN 0.357 nan 8.190 nan 0.000 0.485 87 I N 6.551 127.140 120.570 0.033 0.000 2.329 87 I HA 0.185 4.357 4.170 0.003 0.000 0.295 87 I C -0.008 176.126 176.117 0.027 0.000 1.109 87 I CA 0.262 61.580 61.300 0.030 0.000 1.297 87 I CB -0.017 37.998 38.000 0.024 0.000 1.433 87 I HN 0.396 nan 8.210 nan 0.000 0.509 88 L N 8.624 129.872 121.223 0.041 0.000 2.343 88 L HA 0.542 4.884 4.340 0.003 0.000 0.275 88 L C -1.679 175.215 176.870 0.039 0.000 1.056 88 L CA -1.628 53.245 54.840 0.054 0.000 0.804 88 L CB 0.664 42.790 42.059 0.112 0.000 1.203 88 L HN 0.436 nan 8.230 nan 0.000 0.440 89 P HA 0.281 nan 4.420 nan 0.000 0.284 89 P C -0.917 176.394 177.300 0.018 0.000 1.292 89 P CA -0.570 62.540 63.100 0.015 0.000 0.800 89 P CB 1.104 32.805 31.700 0.000 0.000 1.188 90 S N -0.650 115.050 115.700 0.001 0.000 2.554 90 S HA 0.411 4.883 4.470 0.003 0.000 0.278 90 S C 0.663 175.255 174.600 -0.012 0.000 1.242 90 S CA -0.481 57.710 58.200 -0.014 0.000 1.051 90 S CB -0.228 62.962 63.200 -0.017 0.000 0.986 90 S HN 0.515 nan 8.310 nan 0.000 0.502 91 L N 0.969 122.177 121.223 -0.026 0.000 6.780 91 L HA -0.286 4.056 4.340 0.003 0.000 0.053 91 L C 0.099 176.975 176.870 0.010 0.000 1.778 91 L CA 0.611 55.444 54.840 -0.013 0.000 1.657 91 L CB -0.846 41.206 42.059 -0.013 0.000 2.738 91 L HN 0.661 nan 8.230 nan 0.000 1.065 92 E N -0.862 119.330 120.200 -0.013 0.000 2.183 92 E HA -0.214 4.137 4.350 0.003 0.000 0.196 92 E C -1.622 174.909 176.600 -0.114 0.000 1.364 92 E CA 0.876 57.244 56.400 -0.052 0.000 0.700 92 E CB -1.313 28.359 29.700 -0.047 0.000 1.106 92 E HN 0.557 nan 8.360 nan 0.000 0.347 93 P HA -0.262 nan 4.420 nan 0.000 0.216 93 P C 1.584 178.313 177.300 -0.952 0.000 1.150 93 P CA 1.500 64.367 63.100 -0.388 0.000 0.843 93 P CB 0.201 31.747 31.700 -0.258 0.000 0.787 94 Q N -0.617 118.763 119.800 -0.701 0.000 2.084 94 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 94 Q C 2.251 178.013 176.000 -0.396 0.000 0.978 94 Q CA 1.045 56.468 55.803 -0.634 0.000 0.844 94 Q CB -0.529 28.001 28.738 -0.346 0.000 0.898 94 Q HN 0.087 nan 8.270 nan 0.000 0.426 95 L N 0.405 121.468 121.223 -0.267 0.000 2.093 95 L HA -0.026 4.315 4.340 0.003 0.000 0.208 95 L C 2.116 178.884 176.870 -0.169 0.000 1.085 95 L CA 2.086 56.826 54.840 -0.167 0.000 0.755 95 L CB -0.814 41.182 42.059 -0.105 0.000 0.904 95 L HN 0.226 nan 8.230 nan 0.000 0.435 96 A N -1.083 121.609 122.820 -0.213 0.000 1.877 96 A HA -0.251 4.071 4.320 0.003 0.000 0.216 96 A C 2.145 179.608 177.584 -0.201 0.000 1.186 96 A CA 1.878 53.811 52.037 -0.174 0.000 0.620 96 A CB -1.144 17.773 19.000 -0.139 0.000 0.822 96 A HN 0.723 nan 8.150 nan 0.000 0.443 97 H N -0.606 118.250 119.070 -0.357 0.000 2.352 97 H HA -0.139 4.419 4.556 0.004 0.000 0.299 97 H C 1.628 176.759 175.328 -0.329 0.000 1.097 97 H CA 0.955 56.756 56.048 -0.413 0.000 1.311 97 H CB -0.001 29.464 29.762 -0.495 0.000 1.377 97 H HN 0.428 nan 8.280 nan 0.000 0.504 98 D N 0.214 120.534 120.400 -0.133 0.000 2.117 98 D HA -0.102 4.540 4.640 0.003 0.000 0.197 98 D C 2.277 178.510 176.300 -0.112 0.000 0.987 98 D CA 0.647 54.570 54.000 -0.128 0.000 0.829 98 D CB -0.079 40.656 40.800 -0.108 0.000 0.961 98 D HN 0.217 nan 8.370 nan 0.000 0.460 99 R N 0.377 120.817 120.500 -0.100 0.000 2.091 99 R HA -0.056 4.286 4.340 0.003 0.000 0.238 99 R C 2.525 178.776 176.300 -0.081 0.000 1.136 99 R CA 0.517 56.574 56.100 -0.072 0.000 0.959 99 R CB -0.705 29.562 30.300 -0.054 0.000 0.856 99 R HN 0.337 nan 8.270 nan 0.000 0.437 100 I N 0.246 120.745 120.570 -0.119 0.000 2.202 100 I HA -0.236 3.936 4.170 0.003 0.000 0.242 100 I C 2.148 178.162 176.117 -0.171 0.000 1.091 100 I CA 1.449 62.661 61.300 -0.148 0.000 1.368 100 I CB -0.511 37.364 38.000 -0.208 0.000 1.058 100 I HN 0.129 nan 8.210 nan 0.000 0.410 101 T N -0.129 114.310 114.554 -0.190 0.000 2.746 101 T HA -0.219 4.133 4.350 0.003 0.000 0.267 101 T C 1.788 176.415 174.700 -0.121 0.000 1.039 101 T CA 1.701 63.691 62.100 -0.184 0.000 1.142 101 T CB -0.233 68.515 68.868 -0.201 0.000 0.866 101 T HN 0.289 nan 8.240 nan 0.000 0.444 102 E N 1.822 121.966 120.200 -0.093 0.000 2.077 102 E HA -0.047 4.305 4.350 0.003 0.000 0.193 102 E C 2.207 178.790 176.600 -0.028 0.000 0.989 102 E CA 1.569 57.934 56.400 -0.058 0.000 0.800 102 E CB -0.682 28.991 29.700 -0.045 0.000 0.746 102 E HN 0.421 nan 8.360 nan 0.000 0.452 103 A N 0.831 123.641 122.820 -0.016 0.000 1.902 103 A HA 0.013 4.335 4.320 0.003 0.000 0.217 103 A C 2.467 180.096 177.584 0.074 0.000 1.181 103 A CA 2.109 54.169 52.037 0.038 0.000 0.623 103 A CB -1.039 17.988 19.000 0.044 0.000 0.818 103 A HN 0.402 nan 8.150 nan 0.000 0.443 104 A N -0.179 122.649 122.820 0.012 0.000 1.902 104 A HA -0.174 4.148 4.320 0.003 0.000 0.217 104 A C 2.252 179.868 177.584 0.055 0.000 1.181 104 A CA 1.564 53.636 52.037 0.057 0.000 0.623 104 A CB -0.461 18.424 19.000 -0.190 0.000 0.818 104 A HN 0.554 nan 8.150 nan 0.000 0.443 105 R N -0.601 119.876 120.500 -0.039 0.000 2.073 105 R HA -0.165 4.177 4.340 0.003 0.000 0.234 105 R C 2.525 178.803 176.300 -0.037 0.000 1.134 105 R CA 1.818 57.872 56.100 -0.078 0.000 0.952 105 R CB -0.393 29.857 30.300 -0.083 0.000 0.850 105 R HN 0.714 nan 8.270 nan 0.000 0.433 106 Q N -0.011 119.792 119.800 0.004 0.000 2.084 106 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 106 Q C 2.189 178.218 176.000 0.048 0.000 0.978 106 Q CA 1.573 57.386 55.803 0.017 0.000 0.844 106 Q CB -0.095 28.675 28.738 0.053 0.000 0.898 106 Q HN 0.163 nan 8.270 nan 0.000 0.426 107 V N 0.817 120.825 119.914 0.156 0.000 2.427 107 V HA -0.198 3.924 4.120 0.003 0.000 0.248 107 V C 2.275 178.456 176.094 0.145 0.000 1.051 107 V CA 1.394 63.853 62.300 0.266 0.000 1.048 107 V CB -0.519 31.522 31.823 0.364 0.000 0.666 107 V HN 0.294 nan 8.190 nan 0.000 0.456 108 R N 0.421 120.973 120.500 0.087 0.000 2.105 108 R HA -0.123 4.218 4.340 0.003 0.000 0.239 108 R C 2.171 178.436 176.300 -0.058 0.000 1.135 108 R CA 1.574 57.675 56.100 0.001 0.000 0.967 108 R CB -0.703 29.510 30.300 -0.144 0.000 0.861 108 R HN 0.572 nan 8.270 nan 0.000 0.442 109 G N -0.439 108.305 108.800 -0.093 0.000 2.920 109 G HA2 -0.106 3.856 3.960 0.003 0.000 0.208 109 G HA3 -0.106 3.856 3.960 0.003 0.000 0.208 109 G C 1.150 175.924 174.900 -0.211 0.000 1.159 109 G CA -0.180 44.841 45.100 -0.131 0.000 0.784 109 G HN 0.267 nan 8.290 nan 0.000 0.535 110 R N -0.895 119.428 120.500 -0.297 0.000 2.476 110 R HA 0.270 4.611 4.340 0.003 0.000 0.276 110 R C 0.255 176.338 176.300 -0.362 0.000 0.941 110 R CA 0.116 55.864 56.100 -0.588 0.000 1.088 110 R CB 0.377 29.816 30.300 -1.435 0.000 1.216 110 R HN 0.447 nan 8.270 nan 0.000 0.533 111 C N -2.658 116.588 119.300 -0.089 0.000 3.285 111 C HA 0.519 4.981 4.460 0.003 0.000 0.320 111 C C 1.132 176.153 174.990 0.053 0.000 1.411 111 C CA -1.065 57.992 59.018 0.065 0.000 1.429 111 C CB 2.266 30.129 27.740 0.204 0.000 1.812 111 C HN 0.313 nan 8.230 nan 0.000 0.454 112 R N 0.331 120.887 120.500 0.093 0.000 2.075 112 R HA 0.386 4.728 4.340 0.003 0.000 0.220 112 R C -0.237 176.111 176.300 0.080 0.000 1.118 112 R CA 1.207 57.357 56.100 0.084 0.000 0.986 112 R CB 0.031 30.408 30.300 0.128 0.000 0.884 112 R HN 0.705 nan 8.270 nan 0.000 0.439 113 V N 4.064 124.050 119.914 0.121 0.000 2.349 113 V HA 0.402 4.524 4.120 0.003 0.000 0.284 113 V C -2.475 173.638 176.094 0.033 0.000 1.014 113 V CA -1.932 60.421 62.300 0.088 0.000 0.826 113 V CB 1.550 33.448 31.823 0.125 0.000 1.009 113 V HN 0.267 nan 8.190 nan 0.000 0.431 114 P HA 0.372 nan 4.420 nan 0.000 0.285 114 P C -0.909 176.088 177.300 -0.504 0.000 1.259 114 P CA -0.312 62.640 63.100 -0.246 0.000 0.794 114 P CB 2.213 33.767 31.700 -0.245 0.000 0.940 115 V N 4.738 124.347 119.914 -0.509 0.000 2.378 115 V HA 0.345 4.467 4.120 0.003 0.000 0.288 115 V C -0.132 175.671 176.094 -0.485 0.000 1.016 115 V CA -0.394 61.640 62.300 -0.443 0.000 0.840 115 V CB 0.470 32.131 31.823 -0.270 0.000 0.994 115 V HN 0.374 nan 8.190 nan 0.000 0.431 116 F N 5.212 125.165 119.950 0.005 0.000 2.415 116 F HA 0.577 5.106 4.527 0.003 0.000 0.348 116 F C 0.130 175.921 175.800 -0.015 0.000 1.119 116 F CA -0.753 57.262 58.000 0.024 0.000 1.069 116 F CB 1.265 40.333 39.000 0.113 0.000 1.124 116 F HN 0.212 nan 8.300 nan 0.000 0.472 117 L N 4.109 125.417 121.223 0.142 0.000 2.262 117 L HA 0.533 4.874 4.340 0.003 0.000 0.288 117 L C 0.647 177.582 176.870 0.109 0.000 1.035 117 L CA -0.561 54.321 54.840 0.071 0.000 0.820 117 L CB 0.819 42.878 42.059 0.000 0.000 1.204 117 L HN 0.762 nan 8.230 nan 0.000 0.424 118 G N 1.444 110.307 108.800 0.105 0.000 2.557 118 G HA2 0.643 4.605 3.960 0.003 0.000 0.292 118 G HA3 0.643 4.605 3.960 0.003 0.000 0.292 118 G C 0.070 175.024 174.900 0.090 0.000 1.237 118 G CA 0.003 45.166 45.100 0.104 0.000 0.978 118 G HN 0.922 nan 8.290 nan 0.000 0.498 119 G N -0.607 108.245 108.800 0.087 0.000 2.719 119 G HA2 0.283 4.244 3.960 0.003 0.000 0.686 119 G HA3 0.283 4.244 3.960 0.003 0.000 0.686 119 G C -0.362 174.617 174.900 0.130 0.000 1.201 119 G CA 0.184 45.361 45.100 0.128 0.000 0.768 119 G HN 1.239 nan 8.290 nan 0.000 0.629 120 D N -0.786 119.723 120.400 0.182 0.000 2.398 120 D HA 0.327 4.969 4.640 0.003 0.000 0.247 120 D C 1.227 177.653 176.300 0.210 0.000 1.227 120 D CA -0.045 54.061 54.000 0.176 0.000 0.980 120 D CB 0.405 41.317 40.800 0.187 0.000 1.106 120 D HN 0.624 nan 8.370 nan 0.000 0.493 121 H N -1.523 117.625 119.070 0.130 0.000 2.521 121 H HA -0.096 4.462 4.556 0.003 0.000 0.286 121 H C 1.776 177.125 175.328 0.034 0.000 1.034 121 H CA 0.872 56.981 56.048 0.102 0.000 1.278 121 H CB 0.314 30.154 29.762 0.129 0.000 1.386 121 H HN 0.458 nan 8.280 nan 0.000 0.567 122 S N 0.140 115.969 115.700 0.214 0.000 2.469 122 S HA -0.131 4.340 4.470 0.003 0.000 0.238 122 S C 2.197 176.797 174.600 -0.000 0.000 0.998 122 S CA 0.952 59.219 58.200 0.112 0.000 0.957 122 S CB -0.759 62.577 63.200 0.226 0.000 0.764 122 S HN 0.388 nan 8.310 nan 0.000 0.514 123 V N -0.574 119.352 119.914 0.019 0.000 2.809 123 V HA 0.006 4.128 4.120 0.003 0.000 0.256 123 V C 2.170 178.203 176.094 -0.103 0.000 1.080 123 V CA 1.673 63.915 62.300 -0.097 0.000 1.102 123 V CB -1.393 30.413 31.823 -0.028 0.000 0.705 123 V HN 0.456 nan 8.190 nan 0.000 0.475 124 S N -0.020 115.670 115.700 -0.016 0.000 2.419 124 S HA -0.158 4.314 4.470 0.003 0.000 0.235 124 S C 1.656 176.148 174.600 -0.180 0.000 1.019 124 S CA 1.939 60.106 58.200 -0.055 0.000 0.982 124 S CB -0.611 62.551 63.200 -0.063 0.000 0.789 124 S HN 0.871 nan 8.310 nan 0.000 0.490 125 Y N 4.002 124.098 120.300 -0.340 0.000 2.070 125 Y HA -0.055 4.497 4.550 0.003 0.000 0.279 125 Y C -0.985 174.740 175.900 -0.292 0.000 1.134 125 Y CA 0.999 58.904 58.100 -0.325 0.000 1.113 125 Y CB -1.632 36.636 38.460 -0.320 0.000 0.981 125 Y HN 0.170 nan 8.280 nan 0.000 0.487 126 P HA -0.158 nan 4.420 nan 0.000 0.220 126 P C 1.835 178.882 177.300 -0.423 0.000 1.148 126 P CA 1.224 63.890 63.100 -0.723 0.000 0.803 126 P CB -0.010 31.332 31.700 -0.597 0.000 0.782 127 L N -0.476 120.540 121.223 -0.345 0.000 2.027 127 L HA -0.063 4.279 4.340 0.003 0.000 0.206 127 L C 2.716 179.525 176.870 -0.101 0.000 1.074 127 L CA 1.565 56.218 54.840 -0.312 0.000 0.745 127 L CB -1.718 40.148 42.059 -0.321 0.000 0.898 127 L HN -0.112 nan 8.230 nan 0.000 0.433 128 L N -1.188 119.912 121.223 -0.205 0.000 2.201 128 L HA -0.179 4.162 4.340 0.003 0.000 0.212 128 L C 2.548 179.444 176.870 0.043 0.000 1.105 128 L CA 0.717 55.446 54.840 -0.185 0.000 0.775 128 L CB -0.389 41.501 42.059 -0.282 0.000 0.913 128 L HN 0.239 nan 8.230 nan 0.000 0.440 129 R N -0.002 120.449 120.500 -0.081 0.000 2.193 129 R HA -0.102 4.240 4.340 0.003 0.000 0.229 129 R C 2.037 178.324 176.300 -0.022 0.000 1.110 129 R CA 1.077 57.130 56.100 -0.078 0.000 0.988 129 R CB -0.324 29.837 30.300 -0.232 0.000 0.871 129 R HN 0.308 nan 8.270 nan 0.000 0.458 130 A N -0.099 122.727 122.820 0.010 0.000 2.238 130 A HA 0.014 4.335 4.320 0.003 0.000 0.208 130 A C 0.561 177.987 177.584 -0.263 0.000 1.177 130 A CA 0.474 52.436 52.037 -0.125 0.000 0.804 130 A CB -0.039 18.842 19.000 -0.199 0.000 0.823 130 A HN 0.177 nan 8.150 nan 0.000 0.482 131 F N -1.397 118.533 119.950 -0.033 0.000 2.791 131 F HA 0.408 4.936 4.527 0.003 0.000 0.308 131 F C 1.830 177.628 175.800 -0.004 0.000 1.138 131 F CA -0.183 57.817 58.000 0.001 0.000 1.294 131 F CB -0.110 38.891 39.000 0.001 0.000 0.975 131 F HN 0.190 nan 8.300 nan 0.000 0.512 132 A N 0.352 123.232 122.820 0.101 0.000 1.972 132 A HA -0.211 4.111 4.320 0.003 0.000 0.219 132 A C 1.947 179.568 177.584 0.061 0.000 1.169 132 A CA 2.091 54.170 52.037 0.071 0.000 0.635 132 A CB -0.536 18.484 19.000 0.033 0.000 0.810 132 A HN 0.418 nan 8.150 nan 0.000 0.446 133 D N -0.610 119.816 120.400 0.044 0.000 2.336 133 D HA 0.077 4.719 4.640 0.003 0.000 0.229 133 D C 0.025 176.359 176.300 0.057 0.000 1.061 133 D CA 0.034 54.054 54.000 0.035 0.000 0.875 133 D CB -0.565 40.239 40.800 0.006 0.000 0.904 133 D HN 0.120 nan 8.370 nan 0.000 0.525 134 V N 3.346 123.319 119.914 0.099 0.000 2.389 134 V HA 0.226 4.348 4.120 0.003 0.000 0.264 134 V C -1.924 174.227 176.094 0.096 0.000 1.049 134 V CA -1.503 60.866 62.300 0.115 0.000 0.932 134 V CB 0.945 32.884 31.823 0.193 0.000 1.011 134 V HN 0.115 nan 8.190 nan 0.000 0.475 135 P HA 0.045 nan 4.420 nan 0.000 0.268 135 P C -0.154 177.197 177.300 0.086 0.000 1.204 135 P CA 0.154 63.294 63.100 0.066 0.000 0.768 135 P CB 0.461 32.188 31.700 0.046 0.000 0.842 136 D N -0.295 120.164 120.400 0.098 0.000 2.704 136 D HA -0.195 4.447 4.640 0.003 0.000 0.232 136 D C 0.321 176.763 176.300 0.237 0.000 1.183 136 D CA 0.676 54.768 54.000 0.152 0.000 0.647 136 D CB -0.868 40.019 40.800 0.146 0.000 1.013 136 D HN 0.312 nan 8.370 nan 0.000 0.415 137 L N 1.676 123.000 121.223 0.168 0.000 2.513 137 L HA 0.055 4.397 4.340 0.003 0.000 0.272 137 L C 0.297 177.282 176.870 0.192 0.000 1.187 137 L CA 0.595 55.533 54.840 0.164 0.000 0.895 137 L CB 0.378 42.499 42.059 0.104 0.000 1.147 137 L HN 0.129 nan 8.230 nan 0.000 0.483 138 H N 3.933 123.012 119.070 0.014 0.000 2.492 138 H HA 0.542 5.100 4.556 0.003 0.000 0.345 138 H C -1.022 174.302 175.328 -0.008 0.000 1.136 138 H CA -1.056 55.003 56.048 0.017 0.000 1.202 138 H CB 2.035 31.809 29.762 0.020 0.000 1.524 138 H HN 0.403 nan 8.280 nan 0.000 0.506 139 V N 3.764 123.703 119.914 0.042 0.000 2.495 139 V HA 0.152 4.273 4.120 0.003 0.000 0.298 139 V C -0.188 175.906 176.094 -0.001 0.000 1.031 139 V CA -0.730 61.593 62.300 0.039 0.000 0.871 139 V CB 1.964 33.781 31.823 -0.010 0.000 0.988 139 V HN 0.438 nan 8.190 nan 0.000 0.432 140 V N 5.287 125.250 119.914 0.081 0.000 2.328 140 V HA 0.411 4.533 4.120 0.003 0.000 0.278 140 V C -0.057 176.123 176.094 0.143 0.000 1.021 140 V CA -0.348 62.030 62.300 0.130 0.000 0.838 140 V CB 1.343 33.349 31.823 0.305 0.000 0.999 140 V HN 0.933 nan 8.190 nan 0.000 0.447 141 Q N 5.348 125.146 119.800 -0.004 0.000 2.322 141 Q HA 0.591 4.933 4.340 0.003 0.000 0.265 141 Q C -1.576 174.423 176.000 -0.002 0.000 0.985 141 Q CA -0.677 55.120 55.803 -0.010 0.000 0.849 141 Q CB 1.701 30.292 28.738 -0.245 0.000 1.274 141 Q HN 0.697 nan 8.270 nan 0.000 0.449 142 L N 4.149 125.390 121.223 0.031 0.000 2.272 142 L HA 0.565 4.907 4.340 0.003 0.000 0.289 142 L C -0.518 176.367 176.870 0.025 0.000 1.032 142 L CA -0.335 54.475 54.840 -0.049 0.000 0.810 142 L CB 1.168 43.140 42.059 -0.145 0.000 1.205 142 L HN 0.687 nan 8.230 nan 0.000 0.422 143 D N 1.350 121.757 120.400 0.011 0.000 2.685 143 D HA 0.268 4.910 4.640 0.003 0.000 0.236 143 D C -0.137 176.178 176.300 0.024 0.000 1.233 143 D CA -0.319 53.742 54.000 0.101 0.000 0.760 143 D CB 2.180 43.121 40.800 0.235 0.000 1.410 143 D HN 0.423 nan 8.370 nan 0.000 0.439 144 A N 1.619 124.414 122.820 -0.041 0.000 2.132 144 A HA 0.138 4.460 4.320 0.003 0.000 0.213 144 A C 0.249 177.633 177.584 -0.333 0.000 1.154 144 A CA 0.959 52.856 52.037 -0.233 0.000 0.753 144 A CB -0.229 18.527 19.000 -0.407 0.000 0.826 144 A HN 0.538 nan 8.150 nan 0.000 0.469 145 H N -2.609 116.524 119.070 0.105 0.000 2.621 145 H HA 0.487 5.045 4.556 0.003 0.000 0.360 145 H C 0.559 175.979 175.328 0.154 0.000 1.163 145 H CA -0.784 55.310 56.048 0.078 0.000 1.194 145 H CB 1.460 31.249 29.762 0.045 0.000 1.649 145 H HN 0.032 nan 8.280 nan 0.000 0.532 146 L N 0.607 122.016 121.223 0.310 0.000 2.095 146 L HA 0.015 4.357 4.340 0.003 0.000 0.204 146 L C 0.062 177.090 176.870 0.263 0.000 1.080 146 L CA 1.300 56.296 54.840 0.259 0.000 0.759 146 L CB -0.343 41.899 42.059 0.305 0.000 0.914 146 L HN 0.759 nan 8.230 nan 0.000 0.439 147 D N -1.222 119.334 120.400 0.259 0.000 2.723 147 D HA -0.289 4.352 4.640 0.003 0.000 0.236 147 D C 0.086 176.590 176.300 0.339 0.000 1.138 147 D CA 0.885 55.028 54.000 0.238 0.000 0.676 147 D CB -1.648 39.281 40.800 0.215 0.000 1.069 147 D HN 0.368 nan 8.370 nan 0.000 0.430 148 F N 0.214 120.229 119.950 0.109 0.000 2.764 148 F HA 0.161 4.690 4.527 0.003 0.000 0.310 148 F C 0.646 176.462 175.800 0.027 0.000 1.124 148 F CA -0.021 58.032 58.000 0.088 0.000 1.252 148 F CB 0.732 39.791 39.000 0.098 0.000 1.010 148 F HN -0.292 nan 8.300 nan 0.000 0.518 149 T N 0.473 115.028 114.554 0.001 0.000 2.913 149 T HA 0.004 4.355 4.350 0.003 0.000 0.297 149 T C 0.915 175.507 174.700 -0.180 0.000 1.029 149 T CA 0.062 62.124 62.100 -0.063 0.000 1.104 149 T CB 1.298 70.147 68.868 -0.031 0.000 0.964 149 T HN 0.214 nan 8.240 nan 0.000 0.532 150 D N 1.652 121.948 120.400 -0.174 0.000 2.113 150 D HA -0.005 4.637 4.640 0.003 0.000 0.206 150 D C 0.413 176.584 176.300 -0.215 0.000 0.979 150 D CA 1.108 54.976 54.000 -0.220 0.000 0.862 150 D CB 0.298 40.992 40.800 -0.176 0.000 1.013 150 D HN 0.505 nan 8.370 nan 0.000 0.455 151 T N -0.131 114.327 114.554 -0.160 0.000 2.876 151 T HA 0.535 4.887 4.350 0.003 0.000 0.289 151 T C -0.664 173.974 174.700 -0.103 0.000 1.014 151 T CA -0.733 61.276 62.100 -0.152 0.000 0.986 151 T CB 2.493 71.276 68.868 -0.142 0.000 1.021 151 T HN -0.020 nan 8.240 nan 0.000 0.458 152 R N 2.070 122.516 120.500 -0.091 0.000 2.564 152 R HA 0.334 4.676 4.340 0.003 0.000 0.284 152 R C -0.733 175.540 176.300 -0.045 0.000 1.031 152 R CA -0.516 55.549 56.100 -0.058 0.000 0.904 152 R CB 0.666 30.938 30.300 -0.047 0.000 1.199 152 R HN 0.859 nan 8.270 nan 0.000 0.443 153 N N 3.476 122.155 118.700 -0.035 0.000 2.699 153 N HA -0.219 4.522 4.740 0.003 0.000 0.256 153 N C -1.057 174.439 175.510 -0.023 0.000 0.993 153 N CA 1.360 54.397 53.050 -0.023 0.000 0.759 153 N CB -0.676 37.805 38.487 -0.010 0.000 0.906 153 N HN 0.830 nan 8.380 nan 0.000 0.541 154 D N -2.406 117.971 120.400 -0.038 0.000 2.911 154 D HA -0.206 4.436 4.640 0.003 0.000 0.227 154 D C -0.201 176.067 176.300 -0.054 0.000 1.164 154 D CA 1.861 55.834 54.000 -0.043 0.000 0.782 154 D CB -0.959 39.827 40.800 -0.024 0.000 1.094 154 D HN 0.569 nan 8.370 nan 0.000 0.425 155 T N -1.217 113.289 114.554 -0.080 0.000 2.900 155 T HA 0.296 4.648 4.350 0.003 0.000 0.303 155 T C 0.498 175.046 174.700 -0.253 0.000 1.142 155 T CA -0.612 61.416 62.100 -0.120 0.000 1.007 155 T CB 1.764 70.631 68.868 -0.001 0.000 1.156 155 T HN -0.220 nan 8.240 nan 0.000 0.490 156 K N 1.907 121.981 120.400 -0.543 0.000 2.367 156 K HA 0.128 4.450 4.320 0.003 0.000 0.194 156 K C 0.219 176.398 176.600 -0.701 0.000 1.027 156 K CA 0.298 56.117 56.287 -0.779 0.000 1.075 156 K CB 0.360 32.129 32.500 -1.219 0.000 0.845 156 K HN 0.692 nan 8.250 nan 0.000 0.529 157 W N 2.258 123.569 121.300 0.019 0.000 2.926 157 W HA 0.131 4.793 4.660 0.004 0.000 0.419 157 W C 0.707 177.282 176.519 0.092 0.000 0.993 157 W CA -0.737 56.656 57.345 0.079 0.000 2.025 157 W CB -0.062 29.548 29.460 0.250 0.000 1.152 157 W HN -0.156 nan 8.180 nan 0.000 0.659 158 S N 1.210 117.011 115.700 0.167 0.000 2.617 158 S HA -0.013 4.459 4.470 0.003 0.000 0.259 158 S C 1.331 176.002 174.600 0.119 0.000 1.301 158 S CA -0.117 58.168 58.200 0.141 0.000 0.984 158 S CB 0.635 63.869 63.200 0.057 0.000 0.954 158 S HN 0.341 nan 8.310 nan 0.000 0.572 159 N N 0.263 119.035 118.700 0.119 0.000 2.571 159 N HA -0.018 4.723 4.740 0.003 0.000 0.189 159 N C 0.644 176.182 175.510 0.046 0.000 1.154 159 N CA 0.461 53.579 53.050 0.114 0.000 0.907 159 N CB -0.596 37.987 38.487 0.159 0.000 0.977 159 N HN 0.438 nan 8.380 nan 0.000 0.449 160 S N -0.950 114.758 115.700 0.013 0.000 2.556 160 S HA 0.169 4.641 4.470 0.003 0.000 0.216 160 S C 0.861 175.448 174.600 -0.022 0.000 0.970 160 S CA -0.310 57.887 58.200 -0.004 0.000 0.912 160 S CB 0.262 63.450 63.200 -0.021 0.000 0.790 160 S HN 0.357 nan 8.310 nan 0.000 0.504 161 S N 1.522 117.182 115.700 -0.066 0.000 2.666 161 S HA 0.159 4.631 4.470 0.003 0.000 0.239 161 S C -1.376 173.095 174.600 -0.215 0.000 1.031 161 S CA -0.461 57.651 58.200 -0.147 0.000 1.015 161 S CB 0.051 63.132 63.200 -0.197 0.000 0.981 161 S HN 0.380 nan 8.310 nan 0.000 0.547 162 P HA -0.157 nan 4.420 nan 0.000 0.216 162 P C 0.876 177.906 177.300 -0.450 0.000 1.157 162 P CA 1.448 64.317 63.100 -0.385 0.000 0.880 162 P CB -0.244 31.123 31.700 -0.555 0.000 0.791 163 F N -0.631 119.297 119.950 -0.036 0.000 2.456 163 F HA 0.031 4.560 4.527 0.004 0.000 0.298 163 F C 2.831 178.639 175.800 0.015 0.000 1.104 163 F CA 0.379 58.430 58.000 0.084 0.000 1.435 163 F CB -0.626 38.510 39.000 0.226 0.000 1.078 163 F HN -0.172 nan 8.300 nan 0.000 0.546 164 R N 0.850 121.204 120.500 -0.243 0.000 2.073 164 R HA 0.009 4.350 4.340 0.003 0.000 0.229 164 R C 2.214 178.262 176.300 -0.420 0.000 1.120 164 R CA 1.182 56.837 56.100 -0.741 0.000 0.967 164 R CB -0.270 29.538 30.300 -0.819 0.000 0.862 164 R HN -0.094 nan 8.270 nan 0.000 0.436 165 R N 0.145 120.377 120.500 -0.446 0.000 2.092 165 R HA 0.054 4.396 4.340 0.003 0.000 0.231 165 R C 2.050 178.096 176.300 -0.424 0.000 1.119 165 R CA 1.362 57.084 56.100 -0.629 0.000 0.970 165 R CB -0.843 28.741 30.300 -1.194 0.000 0.864 165 R HN 0.335 nan 8.270 nan 0.000 0.440 166 A N 0.364 123.089 122.820 -0.158 0.000 1.898 166 A HA -0.146 4.176 4.320 0.003 0.000 0.216 166 A C 2.586 180.242 177.584 0.119 0.000 1.181 166 A CA 1.407 53.531 52.037 0.144 0.000 0.620 166 A CB -0.802 18.280 19.000 0.136 0.000 0.819 166 A HN 0.369 nan 8.150 nan 0.000 0.442 167 C N 0.326 119.695 119.300 0.115 0.000 2.446 167 C HA -0.081 4.381 4.460 0.003 0.000 0.277 167 C C 2.529 177.566 174.990 0.078 0.000 1.275 167 C CA 1.124 60.232 59.018 0.150 0.000 1.727 167 C CB -1.236 26.678 27.740 0.291 0.000 2.010 167 C HN 0.834 nan 8.230 nan 0.000 0.486 168 E N 1.103 121.306 120.200 0.006 0.000 2.478 168 E HA 0.065 4.417 4.350 0.003 0.000 0.198 168 E C 1.514 178.134 176.600 0.033 0.000 1.046 168 E CA 1.090 57.487 56.400 -0.006 0.000 0.870 168 E CB -0.095 29.562 29.700 -0.072 0.000 0.818 168 E HN 0.627 nan 8.360 nan 0.000 0.527 169 A N 0.940 123.806 122.820 0.076 0.000 2.324 169 A HA 0.314 4.636 4.320 0.003 0.000 0.220 169 A C 0.689 178.333 177.584 0.100 0.000 1.209 169 A CA -0.262 51.846 52.037 0.118 0.000 0.918 169 A CB 0.495 19.636 19.000 0.236 0.000 0.959 169 A HN 0.156 nan 8.150 nan 0.000 0.507 170 L N 0.949 122.229 121.223 0.095 0.000 2.454 170 L HA 0.330 4.672 4.340 0.003 0.000 0.258 170 L C -1.959 174.958 176.870 0.077 0.000 1.025 170 L CA -1.626 53.264 54.840 0.083 0.000 0.901 170 L CB 2.149 44.261 42.059 0.088 0.000 1.210 170 L HN 0.027 nan 8.230 nan 0.000 0.457 171 P HA -0.139 nan 4.420 nan 0.000 0.225 171 P C 0.677 178.015 177.300 0.064 0.000 1.148 171 P CA 1.057 64.193 63.100 0.061 0.000 0.779 171 P CB 0.122 31.851 31.700 0.048 0.000 0.780 172 N N 0.150 118.890 118.700 0.066 0.000 2.515 172 N HA -0.069 4.673 4.740 0.003 0.000 0.185 172 N C 0.762 176.317 175.510 0.075 0.000 1.109 172 N CA 0.069 53.161 53.050 0.070 0.000 0.903 172 N CB -0.756 37.774 38.487 0.072 0.000 0.969 172 N HN 0.244 nan 8.380 nan 0.000 0.450 173 L N 2.609 123.876 121.223 0.074 0.000 2.375 173 L HA 0.118 4.459 4.340 0.003 0.000 0.276 173 L C 1.285 178.190 176.870 0.058 0.000 1.162 173 L CA -0.406 54.471 54.840 0.061 0.000 0.991 173 L CB 0.567 42.673 42.059 0.078 0.000 1.315 173 L HN -0.020 nan 8.230 nan 0.000 0.431 174 V N 0.840 120.770 119.914 0.027 0.000 3.129 174 V HA 0.119 4.240 4.120 0.003 0.000 0.259 174 V C 0.656 176.745 176.094 -0.009 0.000 1.116 174 V CA 0.469 62.782 62.300 0.022 0.000 1.127 174 V CB -0.643 31.198 31.823 0.030 0.000 0.742 174 V HN 0.779 nan 8.190 nan 0.000 0.474 175 H N -0.848 118.009 119.070 -0.355 0.000 3.094 175 H HA 0.610 5.168 4.556 0.003 0.000 0.346 175 H C -2.019 172.950 175.328 -0.598 0.000 1.238 175 H CA -0.732 55.022 56.048 -0.491 0.000 1.209 175 H CB 2.323 31.667 29.762 -0.696 0.000 1.911 175 H HN 0.236 nan 8.280 nan 0.000 0.540 176 I N 2.783 122.496 120.570 -1.429 0.000 2.582 176 I HA 0.205 4.376 4.170 0.003 0.000 0.292 176 I C -0.449 175.152 176.117 -0.860 0.000 1.066 176 I CA -0.577 60.127 61.300 -0.994 0.000 1.053 176 I CB 2.440 39.795 38.000 -1.074 0.000 1.241 176 I HN 0.443 nan 8.210 nan 0.000 0.421 177 T N 3.362 117.694 114.554 -0.370 0.000 2.815 177 T HA 0.381 4.733 4.350 0.003 0.000 0.289 177 T C -0.310 174.290 174.700 -0.167 0.000 1.000 177 T CA -0.429 61.574 62.100 -0.163 0.000 0.958 177 T CB 1.245 70.141 68.868 0.048 0.000 0.944 177 T HN 0.472 nan 8.240 nan 0.000 0.442 178 T N 3.234 117.686 114.554 -0.171 0.000 2.771 178 T HA 0.599 4.951 4.350 0.003 0.000 0.281 178 T C -0.230 174.422 174.700 -0.079 0.000 0.982 178 T CA -0.570 61.448 62.100 -0.136 0.000 0.978 178 T CB 1.113 69.895 68.868 -0.145 0.000 0.930 178 T HN 0.327 nan 8.240 nan 0.000 0.447 179 V N 1.954 121.829 119.914 -0.065 0.000 2.540 179 V HA 0.798 4.919 4.120 0.003 0.000 0.302 179 V C 0.967 177.015 176.094 -0.078 0.000 1.035 179 V CA -0.287 61.974 62.300 -0.066 0.000 0.873 179 V CB 1.277 33.057 31.823 -0.070 0.000 0.992 179 V HN 1.161 nan 8.190 nan 0.000 0.428 180 G N 3.680 112.439 108.800 -0.068 0.000 2.192 180 G HA2 -0.153 3.809 3.960 0.003 0.000 0.193 180 G HA3 -0.153 3.809 3.960 0.003 0.000 0.193 180 G C -0.002 174.881 174.900 -0.028 0.000 0.999 180 G CA -0.398 44.658 45.100 -0.074 0.000 0.659 180 G HN 0.584 nan 8.290 nan 0.000 0.503 181 L N 1.246 122.478 121.223 0.015 0.000 2.525 181 L HA 0.448 4.790 4.340 0.003 0.000 0.278 181 L C 1.200 178.161 176.870 0.152 0.000 1.218 181 L CA 0.659 55.576 54.840 0.129 0.000 0.878 181 L CB 0.229 42.373 42.059 0.142 0.000 1.127 181 L HN 0.648 nan 8.230 nan 0.000 0.492 182 R N 1.912 122.574 120.500 0.269 0.000 2.741 182 R HA 0.822 5.164 4.340 0.003 0.000 0.276 182 R C -0.665 175.752 176.300 0.196 0.000 1.028 182 R CA -0.576 55.652 56.100 0.213 0.000 0.865 182 R CB 1.600 31.938 30.300 0.063 0.000 1.268 182 R HN 0.738 nan 8.270 nan 0.000 0.475 183 G N -0.202 108.701 108.800 0.171 0.000 2.406 183 G HA2 0.015 3.977 3.960 0.003 0.000 0.680 183 G HA3 0.015 3.977 3.960 0.003 0.000 0.680 183 G C -0.173 174.814 174.900 0.145 0.000 1.338 183 G CA -0.438 44.703 45.100 0.069 0.000 0.941 183 G HN 0.459 nan 8.290 nan 0.000 0.633 184 L N -0.578 120.684 121.223 0.065 0.000 2.313 184 L HA 0.243 4.585 4.340 0.003 0.000 0.214 184 L C 1.717 178.647 176.870 0.100 0.000 1.119 184 L CA 0.757 55.647 54.840 0.083 0.000 0.809 184 L CB -0.007 42.077 42.059 0.041 0.000 0.933 184 L HN 0.484 nan 8.230 nan 0.000 0.449 185 R N -0.100 120.405 120.500 0.009 0.000 2.534 185 R HA 0.484 4.825 4.340 0.003 0.000 0.301 185 R C -1.798 174.388 176.300 -0.189 0.000 0.961 185 R CA -0.479 55.616 56.100 -0.009 0.000 0.871 185 R CB 1.467 31.740 30.300 -0.045 0.000 1.170 185 R HN -0.204 nan 8.270 nan 0.000 0.446 186 F N 1.226 121.197 119.950 0.034 0.000 2.565 186 F HA 0.189 4.718 4.527 0.003 0.000 0.313 186 F C -0.002 175.819 175.800 0.034 0.000 1.091 186 F CA -0.872 57.153 58.000 0.042 0.000 0.915 186 F CB 1.853 40.872 39.000 0.031 0.000 1.208 186 F HN 0.408 nan 8.300 nan 0.000 0.453 187 D N 5.253 125.764 120.400 0.186 0.000 2.344 187 D HA 0.128 4.770 4.640 0.003 0.000 0.253 187 D C -1.458 174.923 176.300 0.134 0.000 1.255 187 D CA -2.142 51.929 54.000 0.118 0.000 0.894 187 D CB 1.224 42.076 40.800 0.087 0.000 1.067 187 D HN 0.157 nan 8.370 nan 0.000 0.492 188 P HA -0.192 nan 4.420 nan 0.000 0.216 188 P C 1.129 178.465 177.300 0.060 0.000 1.150 188 P CA 0.783 63.927 63.100 0.073 0.000 0.837 188 P CB 0.500 32.230 31.700 0.049 0.000 0.786 189 E N 0.496 120.727 120.200 0.052 0.000 2.072 189 E HA -0.133 4.219 4.350 0.003 0.000 0.191 189 E C 2.053 178.700 176.600 0.077 0.000 0.985 189 E CA 1.363 57.788 56.400 0.041 0.000 0.801 189 E CB -0.541 29.168 29.700 0.015 0.000 0.750 189 E HN 0.110 nan 8.360 nan 0.000 0.452 190 A N 0.698 123.583 122.820 0.109 0.000 1.902 190 A HA -0.121 4.201 4.320 0.003 0.000 0.217 190 A C 2.586 180.311 177.584 0.235 0.000 1.181 190 A CA 1.583 53.743 52.037 0.206 0.000 0.623 190 A CB -0.732 18.391 19.000 0.205 0.000 0.818 190 A HN 0.185 nan 8.150 nan 0.000 0.443 191 V N -0.092 119.911 119.914 0.149 0.000 2.295 191 V HA -0.254 3.868 4.120 0.003 0.000 0.246 191 V C 3.067 179.177 176.094 0.026 0.000 1.049 191 V CA 1.982 64.327 62.300 0.074 0.000 1.024 191 V CB -1.269 30.582 31.823 0.047 0.000 0.648 191 V HN 0.617 nan 8.190 nan 0.000 0.447 192 A N -0.025 122.817 122.820 0.037 0.000 1.902 192 A HA -0.126 4.196 4.320 0.003 0.000 0.217 192 A C 2.410 180.002 177.584 0.013 0.000 1.181 192 A CA 2.147 54.191 52.037 0.012 0.000 0.623 192 A CB -0.780 18.229 19.000 0.015 0.000 0.818 192 A HN 0.580 nan 8.150 nan 0.000 0.443 193 A N -0.315 122.552 122.820 0.077 0.000 1.930 193 A HA 0.210 4.531 4.320 0.003 0.000 0.217 193 A C 2.470 180.091 177.584 0.062 0.000 1.175 193 A CA 1.942 54.058 52.037 0.131 0.000 0.627 193 A CB -0.881 18.264 19.000 0.242 0.000 0.815 193 A HN 0.993 nan 8.150 nan 0.000 0.443 194 A N -0.139 122.636 122.820 -0.076 0.000 1.873 194 A HA -0.117 4.205 4.320 0.003 0.000 0.215 194 A C 2.242 179.567 177.584 -0.432 0.000 1.186 194 A CA 1.379 53.063 52.037 -0.588 0.000 0.616 194 A CB -0.430 18.249 19.000 -0.535 0.000 0.823 194 A HN 0.521 nan 8.150 nan 0.000 0.442 195 R N -0.522 119.854 120.500 -0.207 0.000 2.115 195 R HA -0.028 4.314 4.340 0.003 0.000 0.230 195 R C 2.368 178.589 176.300 -0.133 0.000 1.111 195 R CA 1.020 57.035 56.100 -0.142 0.000 0.976 195 R CB -0.405 29.845 30.300 -0.084 0.000 0.870 195 R HN 0.506 nan 8.270 nan 0.000 0.445 196 A N 1.195 123.942 122.820 -0.122 0.000 2.019 196 A HA -0.135 4.187 4.320 0.003 0.000 0.219 196 A C 1.817 179.329 177.584 -0.121 0.000 1.164 196 A CA 1.074 53.057 52.037 -0.089 0.000 0.644 196 A CB -0.199 18.770 19.000 -0.053 0.000 0.805 196 A HN 0.214 nan 8.150 nan 0.000 0.449 197 R N -1.392 118.962 120.500 -0.244 0.000 2.310 197 R HA 0.232 4.574 4.340 0.003 0.000 0.202 197 R C 1.158 177.340 176.300 -0.196 0.000 0.933 197 R CA 0.487 56.417 56.100 -0.283 0.000 1.054 197 R CB -0.028 29.946 30.300 -0.544 0.000 0.985 197 R HN 0.642 nan 8.270 nan 0.000 0.489 198 G N 1.201 109.919 108.800 -0.137 0.000 2.143 198 G HA2 -0.258 3.704 3.960 0.003 0.000 0.249 198 G HA3 -0.258 3.704 3.960 0.003 0.000 0.249 198 G C -0.271 174.709 174.900 0.135 0.000 0.981 198 G CA -0.119 44.994 45.100 0.022 0.000 0.665 198 G HN 0.350 nan 8.290 nan 0.000 0.528 199 H N 0.654 119.605 119.070 -0.198 0.000 2.790 199 H HA 0.454 5.012 4.556 0.003 0.000 0.358 199 H C 0.787 175.972 175.328 -0.238 0.000 1.103 199 H CA 0.717 56.506 56.048 -0.432 0.000 1.426 199 H CB 0.563 29.994 29.762 -0.552 0.000 1.424 199 H HN 0.125 nan 8.280 nan 0.000 0.599 200 T N 4.021 118.502 114.554 -0.122 0.000 2.744 200 T HA 0.422 4.774 4.350 0.003 0.000 0.291 200 T C 0.817 175.466 174.700 -0.085 0.000 0.957 200 T CA -0.515 61.581 62.100 -0.005 0.000 1.002 200 T CB 0.252 69.192 68.868 0.121 0.000 0.919 200 T HN 0.320 nan 8.240 nan 0.000 0.468 201 I N 4.604 125.129 120.570 -0.074 0.000 2.354 201 I HA 0.396 4.568 4.170 0.003 0.000 0.286 201 I C -0.308 175.761 176.117 -0.080 0.000 1.007 201 I CA -0.563 60.681 61.300 -0.093 0.000 1.167 201 I CB 1.019 38.952 38.000 -0.112 0.000 1.320 201 I HN 0.487 nan 8.210 nan 0.000 0.458 202 I N 8.530 129.057 120.570 -0.071 0.000 2.371 202 I HA 0.319 4.490 4.170 0.003 0.000 0.282 202 I C -2.356 173.722 176.117 -0.065 0.000 1.031 202 I CA -1.923 59.340 61.300 -0.061 0.000 1.180 202 I CB 0.994 38.966 38.000 -0.046 0.000 1.336 202 I HN 0.182 nan 8.210 nan 0.000 0.467 203 P HA 0.075 nan 4.420 nan 0.000 0.269 203 P C 0.734 178.004 177.300 -0.049 0.000 1.215 203 P CA -0.380 62.677 63.100 -0.072 0.000 0.780 203 P CB 0.676 32.317 31.700 -0.099 0.000 0.898 204 M N 2.211 121.791 119.600 -0.034 0.000 2.195 204 M HA -0.196 4.285 4.480 0.003 0.000 0.260 204 M C 1.061 177.344 176.300 -0.028 0.000 1.066 204 M CA 1.876 57.156 55.300 -0.034 0.000 1.089 204 M CB -1.134 31.452 32.600 -0.024 0.000 1.377 204 M HN 0.245 nan 8.290 nan 0.000 0.411 205 D N 0.378 120.762 120.400 -0.026 0.000 2.149 205 D HA -0.180 4.462 4.640 0.003 0.000 0.198 205 D C 1.478 177.763 176.300 -0.025 0.000 0.990 205 D CA 1.585 55.572 54.000 -0.022 0.000 0.839 205 D CB -0.383 40.402 40.800 -0.025 0.000 0.948 205 D HN 0.453 nan 8.370 nan 0.000 0.460 206 D N -0.001 120.379 120.400 -0.032 0.000 2.144 206 D HA -0.081 4.561 4.640 0.003 0.000 0.200 206 D C 2.318 178.602 176.300 -0.027 0.000 0.978 206 D CA 0.262 54.244 54.000 -0.030 0.000 0.833 206 D CB -0.182 40.597 40.800 -0.036 0.000 0.961 206 D HN 0.096 nan 8.370 nan 0.000 0.470 207 V N 0.896 120.792 119.914 -0.031 0.000 2.358 207 V HA -0.210 3.911 4.120 0.003 0.000 0.246 207 V C 2.442 178.524 176.094 -0.020 0.000 1.047 207 V CA 1.847 64.129 62.300 -0.030 0.000 1.035 207 V CB -0.803 30.995 31.823 -0.042 0.000 0.658 207 V HN 0.216 nan 8.190 nan 0.000 0.452 208 T N 0.381 114.925 114.554 -0.017 0.000 2.777 208 T HA -0.104 4.248 4.350 0.003 0.000 0.266 208 T C 2.063 176.759 174.700 -0.007 0.000 1.040 208 T CA 1.577 63.672 62.100 -0.009 0.000 1.141 208 T CB -0.372 68.492 68.868 -0.006 0.000 0.868 208 T HN 0.557 nan 8.240 nan 0.000 0.444 209 A N 0.943 123.757 122.820 -0.011 0.000 1.873 209 A HA 0.052 4.374 4.320 0.003 0.000 0.215 209 A C 1.190 178.769 177.584 -0.009 0.000 1.186 209 A CA 1.374 53.405 52.037 -0.010 0.000 0.616 209 A CB -0.081 18.911 19.000 -0.013 0.000 0.823 209 A HN 0.476 nan 8.150 nan 0.000 0.442 210 D N -1.450 118.943 120.400 -0.011 0.000 2.584 210 D HA 0.158 4.800 4.640 0.003 0.000 0.238 210 D C 0.509 176.802 176.300 -0.012 0.000 1.302 210 D CA -0.485 53.508 54.000 -0.010 0.000 0.884 210 D CB 0.091 40.885 40.800 -0.010 0.000 1.456 210 D HN -0.004 nan 8.370 nan 0.000 0.528 211 L N 2.492 123.708 121.223 -0.011 0.000 2.079 211 L HA -0.075 4.267 4.340 0.003 0.000 0.210 211 L C 1.747 178.610 176.870 -0.012 0.000 1.081 211 L CA 2.455 57.286 54.840 -0.014 0.000 0.752 211 L CB -0.990 41.063 42.059 -0.011 0.000 0.896 211 L HN 0.473 nan 8.230 nan 0.000 0.433 212 A N -0.057 122.758 122.820 -0.008 0.000 1.908 212 A HA -0.146 4.176 4.320 0.003 0.000 0.218 212 A C 2.385 179.963 177.584 -0.009 0.000 1.181 212 A CA 1.667 53.700 52.037 -0.007 0.000 0.627 212 A CB -1.317 17.680 19.000 -0.004 0.000 0.818 212 A HN 0.514 nan 8.150 nan 0.000 0.445 213 G N -0.768 108.026 108.800 -0.010 0.000 2.422 213 G HA2 -0.092 3.870 3.960 0.003 0.000 0.218 213 G HA3 -0.092 3.870 3.960 0.003 0.000 0.218 213 G C 1.486 176.378 174.900 -0.012 0.000 1.146 213 G CA 1.214 46.307 45.100 -0.011 0.000 0.769 213 G HN 0.328 nan 8.290 nan 0.000 0.547 214 V N 0.919 120.824 119.914 -0.015 0.000 2.358 214 V HA -0.083 4.039 4.120 0.003 0.000 0.246 214 V C 2.891 178.978 176.094 -0.012 0.000 1.047 214 V CA 1.285 63.575 62.300 -0.016 0.000 1.035 214 V CB -0.373 31.436 31.823 -0.024 0.000 0.658 214 V HN 0.348 nan 8.190 nan 0.000 0.452 215 L N 0.271 121.487 121.223 -0.012 0.000 2.131 215 L HA -0.149 4.192 4.340 0.003 0.000 0.210 215 L C 2.597 179.463 176.870 -0.007 0.000 1.092 215 L CA 1.503 56.337 54.840 -0.009 0.000 0.759 215 L CB -0.761 41.291 42.059 -0.011 0.000 0.903 215 L HN 0.377 nan 8.230 nan 0.000 0.435 216 A N -0.762 122.053 122.820 -0.008 0.000 2.119 216 A HA -0.154 4.168 4.320 0.003 0.000 0.217 216 A C 2.114 179.693 177.584 -0.009 0.000 1.153 216 A CA 0.960 52.991 52.037 -0.009 0.000 0.692 216 A CB -0.236 18.758 19.000 -0.009 0.000 0.799 216 A HN 0.502 nan 8.150 nan 0.000 0.458 217 Q N -0.598 119.200 119.800 -0.004 0.000 2.424 217 Q HA 0.232 4.574 4.340 0.003 0.000 0.204 217 Q C -0.064 175.944 176.000 0.013 0.000 0.933 217 Q CA -0.186 55.618 55.803 0.002 0.000 0.929 217 Q CB 0.028 28.769 28.738 0.005 0.000 1.037 217 Q HN 0.583 nan 8.270 nan 0.000 0.511 218 L N 3.162 124.393 121.223 0.013 0.000 2.467 218 L HA 0.127 4.469 4.340 0.003 0.000 0.270 218 L C -1.755 175.119 176.870 0.007 0.000 1.205 218 L CA -1.643 53.214 54.840 0.028 0.000 0.828 218 L CB -0.240 41.837 42.059 0.030 0.000 1.101 218 L HN -0.000 nan 8.230 nan 0.000 0.479 219 P HA 0.138 nan 4.420 nan 0.000 0.271 219 P C -1.127 176.122 177.300 -0.085 0.000 1.233 219 P CA -0.144 62.924 63.100 -0.055 0.000 0.789 219 P CB 0.687 32.352 31.700 -0.058 0.000 0.951 220 R N -0.383 120.042 120.500 -0.125 0.000 2.604 220 R HA 0.486 4.828 4.340 0.003 0.000 0.281 220 R C 0.332 176.557 176.300 -0.125 0.000 1.020 220 R CA -0.286 55.753 56.100 -0.101 0.000 0.899 220 R CB 1.684 31.943 30.300 -0.068 0.000 1.205 220 R HN 0.796 nan 8.270 nan 0.000 0.450 221 G N 1.858 110.595 108.800 -0.105 0.000 2.225 221 G HA2 -0.263 3.699 3.960 0.003 0.000 0.267 221 G HA3 -0.263 3.699 3.960 0.003 0.000 0.267 221 G C -0.049 174.768 174.900 -0.138 0.000 1.024 221 G CA 0.296 45.337 45.100 -0.098 0.000 0.784 221 G HN 0.379 nan 8.290 nan 0.000 0.507 222 Q N -0.531 119.152 119.800 -0.195 0.000 2.378 222 Q HA 0.396 4.738 4.340 0.003 0.000 0.276 222 Q C -0.080 175.818 176.000 -0.171 0.000 1.083 222 Q CA -0.987 54.660 55.803 -0.261 0.000 0.856 222 Q CB 0.768 29.153 28.738 -0.588 0.000 1.383 222 Q HN 0.261 nan 8.270 nan 0.000 0.458 223 N N 0.456 119.087 118.700 -0.114 0.000 2.408 223 N HA 0.288 5.029 4.740 0.003 0.000 0.257 223 N C -0.907 174.575 175.510 -0.046 0.000 1.064 223 N CA 0.001 53.022 53.050 -0.048 0.000 0.952 223 N CB 1.204 39.706 38.487 0.023 0.000 1.093 223 N HN 0.160 nan 8.380 nan 0.000 0.490 224 V N 3.071 122.912 119.914 -0.122 0.000 2.604 224 V HA 0.305 4.427 4.120 0.003 0.000 0.305 224 V C -0.858 175.086 176.094 -0.249 0.000 1.043 224 V CA -0.864 61.319 62.300 -0.193 0.000 0.888 224 V CB 1.689 33.285 31.823 -0.378 0.000 0.995 224 V HN 0.524 nan 8.190 nan 0.000 0.429 225 Y N 4.418 124.541 120.300 -0.295 0.000 2.335 225 Y HA 0.629 5.180 4.550 0.002 0.000 0.338 225 Y C -0.822 174.977 175.900 -0.168 0.000 0.977 225 Y CA -0.886 57.060 58.100 -0.257 0.000 1.114 225 Y CB 1.283 39.592 38.460 -0.252 0.000 1.182 225 Y HN 0.543 nan 8.280 nan 0.000 0.463 226 F N 4.110 123.854 119.950 -0.344 0.000 2.404 226 F HA 0.380 4.909 4.527 0.003 0.000 0.345 226 F C 0.409 176.079 175.800 -0.217 0.000 1.110 226 F CA -0.538 57.349 58.000 -0.189 0.000 1.130 226 F CB 1.517 40.426 39.000 -0.153 0.000 1.129 226 F HN 0.422 nan 8.300 nan 0.000 0.500 227 S N 3.730 119.600 115.700 0.284 0.000 2.707 227 S HA 0.556 5.027 4.470 0.003 0.000 0.312 227 S C -1.097 173.654 174.600 0.252 0.000 1.116 227 S CA -0.587 57.829 58.200 0.360 0.000 1.078 227 S CB 0.734 64.364 63.200 0.718 0.000 0.997 227 S HN 0.348 nan 8.310 nan 0.000 0.477 228 V N 5.259 125.263 119.914 0.150 0.000 2.311 228 V HA 0.382 4.504 4.120 0.003 0.000 0.275 228 V C -0.123 176.016 176.094 0.075 0.000 1.022 228 V CA -0.862 61.502 62.300 0.107 0.000 0.830 228 V CB 1.320 33.201 31.823 0.096 0.000 1.012 228 V HN 0.822 nan 8.190 nan 0.000 0.452 229 D N 3.946 124.396 120.400 0.084 0.000 2.313 229 D HA 0.157 4.799 4.640 0.003 0.000 0.239 229 D C 1.169 177.570 176.300 0.168 0.000 1.142 229 D CA -0.329 53.703 54.000 0.054 0.000 0.847 229 D CB 2.185 43.088 40.800 0.171 0.000 1.082 229 D HN 0.384 nan 8.370 nan 0.000 0.480 230 V N 2.071 122.101 119.914 0.194 0.000 2.688 230 V HA -0.214 3.908 4.120 0.003 0.000 0.256 230 V C 1.307 177.596 176.094 0.325 0.000 1.084 230 V CA 1.952 64.439 62.300 0.313 0.000 1.103 230 V CB -0.777 31.160 31.823 0.190 0.000 0.688 230 V HN 0.557 nan 8.190 nan 0.000 0.480 231 D N 1.109 121.647 120.400 0.230 0.000 2.378 231 D HA 0.077 4.719 4.640 0.003 0.000 0.227 231 D C 1.908 178.284 176.300 0.126 0.000 1.012 231 D CA 0.962 55.085 54.000 0.204 0.000 0.905 231 D CB -0.448 40.500 40.800 0.247 0.000 0.895 231 D HN 0.462 nan 8.370 nan 0.000 0.532 232 G N -0.763 108.080 108.800 0.072 0.000 2.448 232 G HA2 -0.007 3.955 3.960 0.003 0.000 0.218 232 G HA3 -0.007 3.955 3.960 0.003 0.000 0.218 232 G C 0.293 175.067 174.900 -0.210 0.000 1.135 232 G CA -0.166 44.863 45.100 -0.118 0.000 0.784 232 G HN 0.206 nan 8.290 nan 0.000 0.543 233 F N 0.793 120.761 119.950 0.030 0.000 2.380 233 F HA 0.254 4.783 4.527 0.003 0.000 0.325 233 F C 0.842 176.665 175.800 0.039 0.000 1.136 233 F CA -1.135 56.882 58.000 0.029 0.000 1.171 233 F CB 0.656 39.679 39.000 0.039 0.000 1.230 233 F HN -0.117 nan 8.300 nan 0.000 0.554 234 D N 2.694 123.231 120.400 0.228 0.000 2.455 234 D HA 0.014 4.656 4.640 0.003 0.000 0.241 234 D C -1.732 174.655 176.300 0.145 0.000 1.138 234 D CA -1.107 52.979 54.000 0.143 0.000 0.877 234 D CB 1.499 42.369 40.800 0.117 0.000 1.187 234 D HN 0.177 nan 8.370 nan 0.000 0.451 235 P HA -0.101 nan 4.420 nan 0.000 0.221 235 P C 0.790 178.139 177.300 0.081 0.000 1.145 235 P CA 1.006 64.166 63.100 0.099 0.000 0.795 235 P CB 0.174 31.926 31.700 0.088 0.000 0.775 236 A N -0.786 122.079 122.820 0.075 0.000 1.930 236 A HA -0.111 4.210 4.320 0.003 0.000 0.217 236 A C 2.220 179.838 177.584 0.057 0.000 1.175 236 A CA 1.636 53.708 52.037 0.059 0.000 0.627 236 A CB -1.448 17.585 19.000 0.054 0.000 0.815 236 A HN 0.062 nan 8.150 nan 0.000 0.443 237 V N -0.212 119.748 119.914 0.077 0.000 2.379 237 V HA 0.032 4.154 4.120 0.003 0.000 0.243 237 V C 0.696 176.819 176.094 0.048 0.000 1.035 237 V CA 0.927 63.267 62.300 0.067 0.000 1.035 237 V CB -0.271 31.618 31.823 0.109 0.000 0.673 237 V HN 0.431 nan 8.190 nan 0.000 0.457 238 I N 2.263 122.879 120.570 0.077 0.000 2.621 238 I HA 0.257 4.428 4.170 0.003 0.000 0.276 238 I C -1.771 174.395 176.117 0.082 0.000 1.118 238 I CA -2.013 59.324 61.300 0.062 0.000 1.159 238 I CB 0.869 38.908 38.000 0.065 0.000 1.357 238 I HN 0.194 nan 8.210 nan 0.000 0.513 239 P HA -0.034 nan 4.420 nan 0.000 0.225 239 P C 0.973 178.309 177.300 0.060 0.000 1.156 239 P CA 0.616 63.754 63.100 0.063 0.000 0.787 239 P CB 0.514 32.242 31.700 0.046 0.000 0.802 240 G N 0.097 108.930 108.800 0.054 0.000 2.852 240 G HA2 0.252 4.214 3.960 0.003 0.000 0.280 240 G HA3 0.252 4.214 3.960 0.003 0.000 0.280 240 G C -0.412 174.529 174.900 0.067 0.000 0.731 240 G CA 0.311 45.442 45.100 0.052 0.000 2.037 240 G HN 0.260 nan 8.290 nan 0.000 0.560 241 T N -0.260 114.336 114.554 0.070 0.000 2.957 241 T HA 0.344 4.696 4.350 0.003 0.000 0.336 241 T C 1.298 176.042 174.700 0.073 0.000 1.462 241 T CA 0.245 62.397 62.100 0.086 0.000 1.073 241 T CB 1.465 70.408 68.868 0.125 0.000 1.319 241 T HN 0.189 nan 8.240 nan 0.000 0.485 242 S N 1.917 117.659 115.700 0.070 0.000 2.353 242 S HA -0.012 4.460 4.470 0.003 0.000 0.222 242 S C 0.811 175.525 174.600 0.189 0.000 1.035 242 S CA 1.681 59.908 58.200 0.045 0.000 1.025 242 S CB -0.167 63.074 63.200 0.068 0.000 0.902 242 S HN 0.659 nan 8.310 nan 0.000 0.440 243 S N 3.208 119.057 115.700 0.248 0.000 2.150 243 S HA 0.415 4.887 4.470 0.003 0.000 0.171 243 S C -2.641 172.128 174.600 0.281 0.000 1.620 243 S CA -1.092 57.298 58.200 0.316 0.000 1.190 243 S CB 1.576 64.922 63.200 0.242 0.000 1.102 243 S HN 0.525 nan 8.310 nan 0.000 0.464 244 P HA 0.401 nan 4.420 nan 0.000 0.272 244 P C -0.555 176.825 177.300 0.135 0.000 1.223 244 P CA -0.199 63.002 63.100 0.167 0.000 0.784 244 P CB 0.793 32.575 31.700 0.136 0.000 0.923 245 E N 2.482 122.734 120.200 0.086 0.000 2.246 245 E HA 0.401 4.753 4.350 0.003 0.000 0.266 245 E C -2.473 174.151 176.600 0.041 0.000 0.880 245 E CA -2.786 53.639 56.400 0.042 0.000 0.762 245 E CB 1.430 31.110 29.700 -0.034 0.000 1.180 245 E HN 0.297 nan 8.360 nan 0.000 0.416 246 P HA 0.076 nan 4.420 nan 0.000 0.271 246 P C -0.819 176.502 177.300 0.034 0.000 1.233 246 P CA 0.133 63.258 63.100 0.042 0.000 0.789 246 P CB 0.405 32.129 31.700 0.040 0.000 0.951 247 D N -1.053 119.369 120.400 0.037 0.000 2.828 247 D HA -0.119 4.523 4.640 0.003 0.000 0.241 247 D C 0.747 177.060 176.300 0.022 0.000 1.142 247 D CA 1.263 55.281 54.000 0.030 0.000 0.755 247 D CB -1.596 39.219 40.800 0.024 0.000 1.014 247 D HN 0.640 nan 8.370 nan 0.000 0.420 248 G N -0.644 108.175 108.800 0.031 0.000 2.828 248 G HA2 0.670 4.632 3.960 0.003 0.000 0.244 248 G HA3 0.670 4.632 3.960 0.003 0.000 0.244 248 G C 0.316 175.222 174.900 0.010 0.000 1.365 248 G CA -0.929 44.177 45.100 0.010 0.000 1.041 248 G HN 0.194 nan 8.290 nan 0.000 0.560 249 L N 1.013 122.208 121.223 -0.047 0.000 2.426 249 L HA 0.280 4.622 4.340 0.003 0.000 0.271 249 L C 1.393 178.352 176.870 0.147 0.000 1.169 249 L CA -0.537 54.272 54.840 -0.053 0.000 0.836 249 L CB 0.897 42.761 42.059 -0.327 0.000 1.112 249 L HN 0.691 nan 8.230 nan 0.000 0.465 250 T N -1.481 113.168 114.554 0.158 0.000 2.816 250 T HA 0.059 4.411 4.350 0.003 0.000 0.282 250 T C 0.874 175.803 174.700 0.381 0.000 0.993 250 T CA -0.298 61.942 62.100 0.234 0.000 0.994 250 T CB 0.633 69.592 68.868 0.153 0.000 1.025 250 T HN 0.533 nan 8.240 nan 0.000 0.529 251 Y N 1.272 121.698 120.300 0.211 0.000 2.128 251 Y HA -0.038 4.514 4.550 0.003 0.000 0.284 251 Y C 2.703 178.708 175.900 0.176 0.000 1.154 251 Y CA 2.062 60.257 58.100 0.159 0.000 1.149 251 Y CB -0.947 37.491 38.460 -0.036 0.000 0.976 251 Y HN 0.803 nan 8.280 nan 0.000 0.505 252 A N 0.252 123.260 122.820 0.314 0.000 1.908 252 A HA -0.279 4.042 4.320 0.003 0.000 0.218 252 A C 2.092 179.719 177.584 0.072 0.000 1.181 252 A CA 2.096 54.245 52.037 0.186 0.000 0.627 252 A CB -0.787 18.304 19.000 0.153 0.000 0.818 252 A HN 0.696 nan 8.150 nan 0.000 0.445 253 Q N -0.957 118.884 119.800 0.069 0.000 2.046 253 Q HA -0.087 4.255 4.340 0.003 0.000 0.200 253 Q C 2.277 178.249 176.000 -0.047 0.000 0.975 253 Q CA 1.207 57.014 55.803 0.007 0.000 0.836 253 Q CB -0.464 28.273 28.738 -0.001 0.000 0.896 253 Q HN 0.678 nan 8.270 nan 0.000 0.428 254 G N 0.765 109.539 108.800 -0.042 0.000 2.418 254 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 254 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 254 G C 1.373 176.202 174.900 -0.118 0.000 1.158 254 G CA 0.923 45.938 45.100 -0.141 0.000 0.771 254 G HN 0.177 nan 8.290 nan 0.000 0.545 255 M N 0.550 120.064 119.600 -0.144 0.000 2.175 255 M HA 0.150 4.632 4.480 0.003 0.000 0.264 255 M C 2.321 178.554 176.300 -0.112 0.000 1.063 255 M CA 1.299 56.483 55.300 -0.193 0.000 1.119 255 M CB -0.255 32.195 32.600 -0.249 0.000 1.377 255 M HN 0.112 nan 8.290 nan 0.000 0.415 256 K N -0.424 119.935 120.400 -0.067 0.000 2.097 256 K HA -0.088 4.234 4.320 0.003 0.000 0.206 256 K C 1.904 178.468 176.600 -0.061 0.000 1.049 256 K CA 1.506 57.767 56.287 -0.044 0.000 0.933 256 K CB -0.312 32.176 32.500 -0.020 0.000 0.717 256 K HN 0.390 nan 8.250 nan 0.000 0.442 257 I N 1.103 121.624 120.570 -0.082 0.000 2.202 257 I HA -0.293 3.879 4.170 0.003 0.000 0.242 257 I C 2.149 178.206 176.117 -0.100 0.000 1.091 257 I CA 1.238 62.491 61.300 -0.078 0.000 1.368 257 I CB -0.252 37.690 38.000 -0.097 0.000 1.058 257 I HN 0.099 nan 8.210 nan 0.000 0.410 258 L N 0.458 121.559 121.223 -0.203 0.000 2.083 258 L HA -0.174 4.168 4.340 0.003 0.000 0.209 258 L C 2.829 179.584 176.870 -0.192 0.000 1.083 258 L CA 1.197 55.806 54.840 -0.384 0.000 0.752 258 L CB -0.768 40.972 42.059 -0.532 0.000 0.899 258 L HN 0.237 nan 8.230 nan 0.000 0.433 259 A N 0.163 122.913 122.820 -0.118 0.000 1.898 259 A HA -0.131 4.191 4.320 0.003 0.000 0.216 259 A C 2.551 180.095 177.584 -0.066 0.000 1.181 259 A CA 1.689 53.686 52.037 -0.066 0.000 0.620 259 A CB -0.661 18.314 19.000 -0.042 0.000 0.819 259 A HN 0.379 nan 8.150 nan 0.000 0.442 260 A N -0.190 122.601 122.820 -0.047 0.000 1.898 260 A HA 0.206 4.528 4.320 0.003 0.000 0.216 260 A C 2.488 180.063 177.584 -0.015 0.000 1.181 260 A CA 1.973 53.985 52.037 -0.042 0.000 0.620 260 A CB -0.978 18.007 19.000 -0.024 0.000 0.819 260 A HN 1.041 nan 8.150 nan 0.000 0.442 261 A N -0.287 122.572 122.820 0.066 0.000 1.969 261 A HA 0.224 4.545 4.320 0.003 0.000 0.218 261 A C 2.403 180.083 177.584 0.159 0.000 1.169 261 A CA 1.830 53.958 52.037 0.153 0.000 0.635 261 A CB -0.790 18.429 19.000 0.365 0.000 0.810 261 A HN 1.003 nan 8.150 nan 0.000 0.445 262 A N -0.492 122.449 122.820 0.201 0.000 2.014 262 A HA 0.321 4.642 4.320 0.003 0.000 0.218 262 A C 2.244 179.778 177.584 -0.084 0.000 1.163 262 A CA 1.534 53.652 52.037 0.134 0.000 0.652 262 A CB -0.582 18.515 19.000 0.162 0.000 0.808 262 A HN 0.976 nan 8.150 nan 0.000 0.449 263 A N -0.757 121.908 122.820 -0.258 0.000 2.218 263 A HA 0.082 4.404 4.320 0.003 0.000 0.209 263 A C 1.278 178.750 177.584 -0.185 0.000 1.168 263 A CA 0.761 52.470 52.037 -0.548 0.000 0.804 263 A CB -0.118 18.376 19.000 -0.843 0.000 0.834 263 A HN 0.477 nan 8.150 nan 0.000 0.482 264 N N 0.039 118.680 118.700 -0.099 0.000 2.170 264 N HA 0.124 4.866 4.740 0.003 0.000 0.222 264 N C -0.763 174.711 175.510 -0.059 0.000 1.218 264 N CA 0.009 53.025 53.050 -0.056 0.000 0.889 264 N CB 0.524 38.981 38.487 -0.049 0.000 1.083 264 N HN 0.391 nan 8.380 nan 0.000 0.520 265 N N -0.285 118.376 118.700 -0.066 0.000 2.774 265 N HA 0.267 5.009 4.740 0.003 0.000 0.264 265 N C -1.011 174.444 175.510 -0.091 0.000 1.415 265 N CA -0.231 52.764 53.050 -0.093 0.000 0.815 265 N CB 1.450 39.858 38.487 -0.132 0.000 1.514 265 N HN -0.279 nan 8.380 nan 0.000 0.523 266 T N 0.927 115.419 114.554 -0.103 0.000 2.832 266 T HA 0.283 4.634 4.350 0.003 0.000 0.313 266 T C 0.108 174.735 174.700 -0.122 0.000 1.035 266 T CA -0.403 61.642 62.100 -0.092 0.000 0.950 266 T CB 0.186 69.017 68.868 -0.062 0.000 0.984 266 T HN 0.124 nan 8.240 nan 0.000 0.486 267 V N 5.202 125.027 119.914 -0.148 0.000 2.427 267 V HA 0.086 4.208 4.120 0.003 0.000 0.268 267 V C 1.463 177.503 176.094 -0.091 0.000 1.046 267 V CA -0.106 62.076 62.300 -0.197 0.000 0.970 267 V CB 0.771 32.496 31.823 -0.163 0.000 1.001 267 V HN 0.837 nan 8.190 nan 0.000 0.476 268 V N 2.065 121.964 119.914 -0.026 0.000 3.621 268 V HA 0.753 4.875 4.120 0.003 0.000 0.285 268 V C 0.716 176.969 176.094 0.265 0.000 1.346 268 V CA 0.792 63.181 62.300 0.148 0.000 1.104 268 V CB -0.174 31.816 31.823 0.277 0.000 0.913 268 V HN 1.036 nan 8.190 nan 0.000 0.432 269 G N -0.337 108.498 108.800 0.059 0.000 2.325 269 G HA2 0.513 4.475 3.960 0.003 0.000 0.297 269 G HA3 0.513 4.475 3.960 0.003 0.000 0.297 269 G C -2.084 172.600 174.900 -0.360 0.000 1.448 269 G CA -0.134 44.961 45.100 -0.009 0.000 0.838 269 G HN 0.773 nan 8.290 nan 0.000 0.579 270 L N 0.434 121.438 121.223 -0.364 0.000 2.545 270 L HA 0.710 5.052 4.340 0.003 0.000 0.258 270 L C -1.857 174.923 176.870 -0.150 0.000 0.942 270 L CA -0.830 53.815 54.840 -0.324 0.000 0.855 270 L CB 2.400 44.453 42.059 -0.010 0.000 1.374 270 L HN 0.928 nan 8.230 nan 0.000 0.411 271 D N 3.998 124.371 120.400 -0.045 0.000 2.433 271 D HA 0.492 5.134 4.640 0.003 0.000 0.236 271 D C -1.413 174.947 176.300 0.101 0.000 1.026 271 D CA -0.554 53.544 54.000 0.164 0.000 0.884 271 D CB 2.296 43.309 40.800 0.356 0.000 1.384 271 D HN 0.424 nan 8.370 nan 0.000 0.477 272 L N 2.482 123.758 121.223 0.089 0.000 2.377 272 L HA 0.572 4.914 4.340 0.003 0.000 0.270 272 L C -1.012 175.889 176.870 0.052 0.000 0.991 272 L CA -0.736 54.142 54.840 0.063 0.000 0.851 272 L CB 0.640 42.733 42.059 0.057 0.000 1.218 272 L HN 0.646 nan 8.230 nan 0.000 0.420 273 V N 2.184 122.098 119.914 -0.000 0.000 3.113 273 V HA 0.729 4.850 4.120 0.003 0.000 0.316 273 V C 0.347 176.441 176.094 -0.001 0.000 1.125 273 V CA -0.553 61.731 62.300 -0.026 0.000 1.026 273 V CB 1.906 33.638 31.823 -0.152 0.000 1.080 273 V HN 0.742 nan 8.190 nan 0.000 0.444 274 E N -0.723 119.498 120.200 0.035 0.000 3.496 274 E HA -0.202 4.150 4.350 0.003 0.000 0.300 274 E C -0.078 176.572 176.600 0.083 0.000 0.877 274 E CA 0.987 57.431 56.400 0.072 0.000 1.050 274 E CB -1.123 28.633 29.700 0.094 0.000 1.532 274 E HN 0.761 nan 8.360 nan 0.000 0.447 275 L N 0.672 121.943 121.223 0.079 0.000 2.410 275 L HA 0.278 4.620 4.340 0.003 0.000 0.273 275 L C 0.276 177.196 176.870 0.083 0.000 1.152 275 L CA 0.537 55.427 54.840 0.083 0.000 0.855 275 L CB 0.460 42.569 42.059 0.084 0.000 1.129 275 L HN 0.139 nan 8.230 nan 0.000 0.463 276 A N 6.821 129.689 122.820 0.080 0.000 2.709 276 A HA 0.490 4.811 4.320 0.003 0.000 0.332 276 A C -2.000 175.635 177.584 0.084 0.000 1.241 276 A CA -1.249 50.838 52.037 0.083 0.000 0.782 276 A CB 0.615 19.648 19.000 0.054 0.000 1.109 276 A HN 0.609 nan 8.150 nan 0.000 0.472 277 P HA -0.198 nan 4.420 nan 0.000 0.217 277 P C 1.356 178.686 177.300 0.049 0.000 1.148 277 P CA 1.502 64.648 63.100 0.076 0.000 0.828 277 P CB 0.083 31.837 31.700 0.091 0.000 0.783 278 N N -0.012 118.730 118.700 0.071 0.000 2.453 278 N HA -0.114 4.628 4.740 0.003 0.000 0.183 278 N C 1.224 176.744 175.510 0.016 0.000 1.041 278 N CA 1.011 54.079 53.050 0.030 0.000 0.900 278 N CB -1.020 37.508 38.487 0.068 0.000 0.961 278 N HN 0.266 nan 8.380 nan 0.000 0.443 279 L N -0.439 120.798 121.223 0.023 0.000 2.607 279 L HA 0.212 4.554 4.340 0.003 0.000 0.228 279 L C -0.129 176.748 176.870 0.012 0.000 1.123 279 L CA 0.032 54.876 54.840 0.007 0.000 0.890 279 L CB 0.004 42.063 42.059 -0.000 0.000 1.103 279 L HN -0.038 nan 8.230 nan 0.000 0.468 280 D N 0.409 120.818 120.400 0.015 0.000 2.363 280 D HA 0.174 4.815 4.640 0.003 0.000 0.258 280 D C -1.794 174.509 176.300 0.005 0.000 1.259 280 D CA -1.660 52.348 54.000 0.013 0.000 0.921 280 D CB 1.485 42.297 40.800 0.020 0.000 1.201 280 D HN -0.161 nan 8.370 nan 0.000 0.524 281 P HA -0.068 nan 4.420 nan 0.000 0.234 281 P C 1.075 178.370 177.300 -0.008 0.000 1.167 281 P CA 0.674 63.769 63.100 -0.009 0.000 0.763 281 P CB 0.045 31.738 31.700 -0.012 0.000 0.835 282 T N -4.903 109.648 114.554 -0.004 0.000 3.067 282 T HA 0.213 4.565 4.350 0.003 0.000 0.261 282 T C 1.711 176.407 174.700 -0.006 0.000 1.110 282 T CA 0.901 62.997 62.100 -0.006 0.000 1.113 282 T CB -1.024 67.841 68.868 -0.004 0.000 0.917 282 T HN 0.197 nan 8.240 nan 0.000 0.499 283 G N 2.607 111.405 108.800 -0.003 0.000 2.189 283 G HA2 -0.415 3.547 3.960 0.003 0.000 0.267 283 G HA3 -0.415 3.547 3.960 0.003 0.000 0.267 283 G C 1.053 175.952 174.900 -0.002 0.000 0.975 283 G CA 0.763 45.863 45.100 -0.000 0.000 0.644 283 G HN 0.838 nan 8.290 nan 0.000 0.537 284 R N 0.169 120.665 120.500 -0.007 0.000 2.115 284 R HA 0.138 4.480 4.340 0.003 0.000 0.230 284 R C 2.337 178.627 176.300 -0.016 0.000 1.111 284 R CA 1.762 57.852 56.100 -0.018 0.000 0.976 284 R CB -0.635 29.652 30.300 -0.022 0.000 0.870 284 R HN 0.281 nan 8.270 nan 0.000 0.445 285 S N 1.879 117.579 115.700 -0.001 0.000 2.359 285 S HA -0.192 4.280 4.470 0.003 0.000 0.223 285 S C 1.835 176.439 174.600 0.008 0.000 1.039 285 S CA 1.837 60.039 58.200 0.004 0.000 1.042 285 S CB -0.247 62.968 63.200 0.025 0.000 0.915 285 S HN 0.637 nan 8.310 nan 0.000 0.439 286 E N 1.472 121.686 120.200 0.023 0.000 2.150 286 E HA -0.085 4.267 4.350 0.003 0.000 0.193 286 E C 2.083 178.701 176.600 0.030 0.000 0.985 286 E CA 0.783 57.207 56.400 0.040 0.000 0.814 286 E CB -0.616 29.115 29.700 0.052 0.000 0.752 286 E HN 0.446 nan 8.360 nan 0.000 0.466 287 L N 0.078 121.304 121.223 0.006 0.000 2.056 287 L HA -0.171 4.171 4.340 0.003 0.000 0.207 287 L C 2.591 179.446 176.870 -0.025 0.000 1.078 287 L CA 0.715 55.548 54.840 -0.011 0.000 0.749 287 L CB -0.338 41.705 42.059 -0.027 0.000 0.901 287 L HN 0.100 nan 8.230 nan 0.000 0.433 288 L N -1.228 119.971 121.223 -0.040 0.000 2.109 288 L HA -0.137 4.205 4.340 0.003 0.000 0.207 288 L C 2.417 179.309 176.870 0.038 0.000 1.086 288 L CA 1.549 56.358 54.840 -0.052 0.000 0.760 288 L CB -0.523 41.487 42.059 -0.083 0.000 0.910 288 L HN 0.222 nan 8.230 nan 0.000 0.437 289 M N -1.448 118.156 119.600 0.006 0.000 2.349 289 M HA 0.001 4.483 4.480 0.003 0.000 0.266 289 M C 2.383 178.738 176.300 0.092 0.000 1.076 289 M CA 1.323 56.632 55.300 0.016 0.000 1.126 289 M CB -1.281 31.325 32.600 0.009 0.000 1.392 289 M HN 0.269 nan 8.290 nan 0.000 0.440 290 A N 0.308 123.191 122.820 0.104 0.000 1.898 290 A HA -0.175 4.146 4.320 0.003 0.000 0.216 290 A C 2.363 180.020 177.584 0.122 0.000 1.181 290 A CA 1.722 53.854 52.037 0.159 0.000 0.620 290 A CB -0.688 18.368 19.000 0.093 0.000 0.819 290 A HN 0.481 nan 8.150 nan 0.000 0.442 291 R N -0.704 119.837 120.500 0.067 0.000 2.096 291 R HA -0.108 4.233 4.340 0.003 0.000 0.235 291 R C 1.992 178.363 176.300 0.118 0.000 1.127 291 R CA 1.561 57.686 56.100 0.041 0.000 0.968 291 R CB -0.416 29.869 30.300 -0.026 0.000 0.861 291 R HN 0.414 nan 8.270 nan 0.000 0.440 292 L N 0.655 121.987 121.223 0.181 0.000 2.042 292 L HA -0.152 4.189 4.340 0.003 0.000 0.210 292 L C 2.136 179.041 176.870 0.059 0.000 1.076 292 L CA 1.486 56.377 54.840 0.083 0.000 0.749 292 L CB -0.296 41.730 42.059 -0.055 0.000 0.893 292 L HN 0.009 nan 8.230 nan 0.000 0.432 293 V N -0.684 119.306 119.914 0.127 0.000 2.295 293 V HA -0.314 3.808 4.120 0.003 0.000 0.246 293 V C 2.570 178.799 176.094 0.226 0.000 1.049 293 V CA 1.893 64.304 62.300 0.185 0.000 1.024 293 V CB -0.578 31.433 31.823 0.313 0.000 0.648 293 V HN 0.405 nan 8.190 nan 0.000 0.447 294 M N -0.424 119.304 119.600 0.215 0.000 2.117 294 M HA -0.167 4.315 4.480 0.003 0.000 0.262 294 M C 2.177 178.508 176.300 0.050 0.000 1.065 294 M CA 1.692 57.097 55.300 0.175 0.000 1.114 294 M CB -1.246 31.399 32.600 0.074 0.000 1.361 294 M HN 0.509 nan 8.290 nan 0.000 0.408 295 E N -0.297 119.884 120.200 -0.031 0.000 2.106 295 E HA -0.136 4.216 4.350 0.003 0.000 0.192 295 E C 1.686 178.305 176.600 0.031 0.000 0.984 295 E CA 1.526 57.894 56.400 -0.053 0.000 0.806 295 E CB 0.205 29.898 29.700 -0.012 0.000 0.750 295 E HN 0.412 nan 8.360 nan 0.000 0.458 296 T N 1.351 115.928 114.554 0.039 0.000 2.746 296 T HA -0.122 4.230 4.350 0.003 0.000 0.267 296 T C 1.815 176.605 174.700 0.150 0.000 1.039 296 T CA 1.035 63.152 62.100 0.029 0.000 1.142 296 T CB -0.141 68.701 68.868 -0.044 0.000 0.866 296 T HN 0.169 nan 8.240 nan 0.000 0.444 297 L N 0.341 121.703 121.223 0.232 0.000 2.083 297 L HA -0.113 4.229 4.340 0.003 0.000 0.209 297 L C 2.866 179.987 176.870 0.419 0.000 1.083 297 L CA 0.786 55.855 54.840 0.382 0.000 0.752 297 L CB -0.706 41.620 42.059 0.445 0.000 0.899 297 L HN 0.396 nan 8.230 nan 0.000 0.433 298 C N -0.181 119.292 119.300 0.289 0.000 2.432 298 C HA -0.125 4.337 4.460 0.003 0.000 0.277 298 C C 2.756 177.908 174.990 0.271 0.000 1.249 298 C CA 0.525 59.702 59.018 0.265 0.000 1.725 298 C CB -0.641 27.185 27.740 0.143 0.000 2.028 298 C HN 0.506 nan 8.230 nan 0.000 0.477 299 E N 0.620 120.948 120.200 0.214 0.000 2.077 299 E HA -0.145 4.206 4.350 0.003 0.000 0.193 299 E C 2.295 179.060 176.600 0.276 0.000 0.989 299 E CA 1.053 57.584 56.400 0.218 0.000 0.800 299 E CB -0.722 29.040 29.700 0.104 0.000 0.746 299 E HN 0.507 nan 8.360 nan 0.000 0.452 300 V N 0.765 120.823 119.914 0.239 0.000 2.255 300 V HA -0.238 3.884 4.120 0.003 0.000 0.247 300 V C 2.041 178.181 176.094 0.076 0.000 1.051 300 V CA 1.755 64.142 62.300 0.146 0.000 1.018 300 V CB -0.605 31.279 31.823 0.102 0.000 0.641 300 V HN 0.133 nan 8.190 nan 0.000 0.445 301 F N -0.073 119.970 119.950 0.155 0.000 2.802 301 F HA 0.018 4.546 4.527 0.003 0.000 0.300 301 F C 1.690 177.549 175.800 0.099 0.000 1.168 301 F CA 0.715 58.786 58.000 0.118 0.000 1.433 301 F CB -0.331 38.731 39.000 0.103 0.000 1.115 301 F HN 0.187 nan 8.300 nan 0.000 0.582 302 D N -1.647 118.908 120.400 0.259 0.000 2.339 302 D HA 0.017 4.658 4.640 0.003 0.000 0.217 302 D C 0.112 176.228 176.300 -0.307 0.000 1.050 302 D CA 0.731 54.751 54.000 0.033 0.000 0.856 302 D CB -0.100 40.731 40.800 0.050 0.000 0.922 302 D HN 0.282 nan 8.370 nan 0.000 0.518 303 H N -1.455 117.642 119.070 0.045 0.000 3.038 303 H HA 0.308 4.866 4.556 0.003 0.000 0.223 303 H C -0.783 174.528 175.328 -0.028 0.000 1.400 303 H CA -0.387 55.669 56.048 0.013 0.000 1.153 303 H CB 0.216 29.986 29.762 0.014 0.000 2.234 303 H HN -0.224 nan 8.280 nan 0.000 0.541 304 V N 1.821 121.754 119.914 0.032 0.000 2.481 304 V HA 0.303 4.425 4.120 0.003 0.000 0.286 304 V C -0.064 176.026 176.094 -0.006 0.000 1.042 304 V CA -0.573 61.708 62.300 -0.032 0.000 0.928 304 V CB 1.295 33.062 31.823 -0.093 0.000 0.986 304 V HN 0.199 nan 8.190 nan 0.000 0.462 305 L N 0.000 121.214 121.223 -0.015 0.000 2.949 305 L HA 0.000 4.342 4.340 0.003 0.000 0.249 305 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 305 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502