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 3nuz_1_F DATA FIRST_RESID 25 DATA SEQUENCE WSPKDHNLIK SVREDGRFLS SYGVVHAXLR NTEPRYAFHR DFSPKEFRKW DATA SEQUENCE QKGLRHAXEE IXKFPQXXXS PAPVCIKREQ REGYRLEKWE FYPLPKCVST DATA SEQUENCE FLVLIPDNIN KPVPAILCIP GSGGNKEGLA GEPGIAPKLN DRYKDPKLTQ DATA SEQUENCE ALNFVKEGYI AVAVDNPAAG EASDLERYTL GSNYDYDVVS RYLLELGWSY DATA SEQUENCE LGYASYLDXQ VLNWXKTQKH IRKDRIVVSG FSLGTEPXXV LGTLDTSIYA DATA SEQUENCE FVYNDFLCQT QERAEVXTXP DKNGRRPFPN SIRHLIPDFW KNFNFPDIVA DATA SEQUENCE ALAPRPIILT EGGLDRDLDL VRKAYAIVGT PDNVKIYHYK KFSDPDTRKN DATA SEQUENCE VEYLPEGLDR NEYFRXVNVD GPNHYFKSEL VVPWLRKLL 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 25 W HA 0.000 nan 4.660 nan 0.000 0.303 25 W C 0.000 176.560 176.519 0.068 0.000 1.175 25 W CA 0.000 57.384 57.345 0.064 0.000 1.226 25 W CB 0.000 29.481 29.460 0.036 0.000 1.126 26 S N 4.085 119.605 115.700 -0.299 0.000 2.519 26 S HA 0.569 5.024 4.470 -0.026 0.000 0.309 26 S C -1.301 172.946 174.600 -0.588 0.000 1.100 26 S CA -1.386 56.475 58.200 -0.565 0.000 1.059 26 S CB 1.927 64.980 63.200 -0.245 0.000 1.008 26 S HN 0.304 nan 8.310 nan 0.000 0.478 27 P HA -0.090 nan 4.420 nan 0.000 0.216 27 P C 0.596 177.843 177.300 -0.090 0.000 1.150 27 P CA 1.178 64.047 63.100 -0.386 0.000 0.837 27 P CB 0.072 31.589 31.700 -0.304 0.000 0.786 28 K N -0.576 119.741 120.400 -0.138 0.000 2.574 28 K HA -0.077 4.228 4.320 -0.026 0.000 0.193 28 K C 0.670 177.211 176.600 -0.099 0.000 1.035 28 K CA 0.738 56.972 56.287 -0.089 0.000 0.982 28 K CB -0.277 32.169 32.500 -0.090 0.000 0.795 28 K HN 0.162 nan 8.250 nan 0.000 0.491 29 D N -0.815 119.498 120.400 -0.146 0.000 2.369 29 D HA 0.035 4.660 4.640 -0.026 0.000 0.211 29 D C 0.302 176.275 176.300 -0.545 0.000 1.077 29 D CA 0.570 54.383 54.000 -0.311 0.000 0.842 29 D CB 0.434 41.011 40.800 -0.372 0.000 0.947 29 D HN 0.326 nan 8.370 nan 0.000 0.509 30 H N -0.675 118.435 119.070 0.067 0.000 3.052 30 H HA 0.085 4.627 4.556 -0.024 0.000 0.257 30 H C 1.437 176.788 175.328 0.038 0.000 1.193 30 H CA -0.155 55.945 56.048 0.086 0.000 1.072 30 H CB 0.373 30.246 29.762 0.184 0.000 1.685 30 H HN -0.036 nan 8.280 nan 0.000 0.630 31 N N 0.746 119.493 118.700 0.079 0.000 2.396 31 N HA -0.060 4.665 4.740 -0.026 0.000 0.180 31 N C 0.500 176.019 175.510 0.014 0.000 1.028 31 N CA 0.232 53.304 53.050 0.036 0.000 0.893 31 N CB 0.379 38.875 38.487 0.015 0.000 0.967 31 N HN 0.205 nan 8.380 nan 0.000 0.440 32 L N 1.373 122.608 121.223 0.021 0.000 2.326 32 L HA 0.288 4.613 4.340 -0.026 0.000 0.278 32 L C -0.327 176.569 176.870 0.044 0.000 1.092 32 L CA -0.409 54.447 54.840 0.026 0.000 0.810 32 L CB 0.837 42.912 42.059 0.027 0.000 1.153 32 L HN -0.002 nan 8.230 nan 0.000 0.439 33 I N 5.512 126.102 120.570 0.033 0.000 2.395 33 I HA 0.350 4.504 4.170 -0.026 0.000 0.282 33 I C -0.149 176.139 176.117 0.285 0.000 1.107 33 I CA -0.392 60.950 61.300 0.071 0.000 1.210 33 I CB -0.244 37.616 38.000 -0.233 0.000 1.456 33 I HN 0.466 nan 8.210 nan 0.000 0.504 34 K N 2.131 122.723 120.400 0.321 0.000 2.340 34 K HA 0.456 4.761 4.320 -0.026 0.000 0.244 34 K C -0.168 176.495 176.600 0.106 0.000 0.973 34 K CA -0.695 55.756 56.287 0.274 0.000 0.828 34 K CB 2.825 35.389 32.500 0.106 0.000 1.226 34 K HN 0.334 nan 8.250 nan 0.000 0.437 35 S N -0.066 115.451 115.700 -0.305 0.000 2.603 35 S HA 0.197 4.651 4.470 -0.026 0.000 0.268 35 S C 0.766 175.232 174.600 -0.223 0.000 1.317 35 S CA -0.447 57.402 58.200 -0.584 0.000 1.012 35 S CB 0.470 63.221 63.200 -0.749 0.000 0.926 35 S HN 0.390 nan 8.310 nan 0.000 0.539 36 V N 1.644 121.452 119.914 -0.176 0.000 3.380 36 V HA 0.524 4.629 4.120 -0.026 0.000 0.307 36 V C 0.328 176.372 176.094 -0.082 0.000 1.434 36 V CA -0.361 61.888 62.300 -0.085 0.000 1.075 36 V CB -0.669 31.134 31.823 -0.034 0.000 0.954 36 V HN 0.648 nan 8.190 nan 0.000 0.444 37 R N 0.293 120.722 120.500 -0.119 0.000 2.758 37 R HA 0.537 4.861 4.340 -0.026 0.000 0.265 37 R C 0.574 176.824 176.300 -0.083 0.000 1.016 37 R CA -0.465 55.582 56.100 -0.089 0.000 1.040 37 R CB 1.588 31.832 30.300 -0.094 0.000 1.152 37 R HN 0.220 nan 8.270 nan 0.000 0.503 38 E N 0.796 120.962 120.200 -0.057 0.000 2.208 38 E HA -0.164 4.170 4.350 -0.026 0.000 0.193 38 E C 0.411 176.982 176.600 -0.048 0.000 0.988 38 E CA 1.231 57.603 56.400 -0.046 0.000 0.828 38 E CB 0.145 29.826 29.700 -0.032 0.000 0.763 38 E HN 0.546 nan 8.360 nan 0.000 0.478 39 D N -0.933 119.436 120.400 -0.052 0.000 2.328 39 D HA 0.043 4.668 4.640 -0.026 0.000 0.221 39 D C 1.235 177.498 176.300 -0.062 0.000 1.072 39 D CA 0.582 54.555 54.000 -0.044 0.000 0.850 39 D CB 0.166 40.949 40.800 -0.029 0.000 0.922 39 D HN 0.143 nan 8.370 nan 0.000 0.516 40 G N 0.586 109.322 108.800 -0.107 0.000 2.175 40 G HA2 -0.374 3.570 3.960 -0.026 0.000 0.265 40 G HA3 -0.374 3.570 3.960 -0.026 0.000 0.265 40 G C 0.348 175.105 174.900 -0.238 0.000 0.979 40 G CA 0.279 45.280 45.100 -0.165 0.000 0.663 40 G HN 0.484 nan 8.290 nan 0.000 0.533 41 R N -1.115 119.283 120.500 -0.170 0.000 2.577 41 R HA 0.630 4.955 4.340 -0.026 0.000 0.269 41 R C -0.387 175.775 176.300 -0.231 0.000 1.084 41 R CA -0.195 55.850 56.100 -0.090 0.000 1.163 41 R CB 0.424 30.722 30.300 -0.004 0.000 1.100 41 R HN 0.118 nan 8.270 nan 0.000 0.547 42 F N 0.375 120.348 119.950 0.038 0.000 2.508 42 F HA 0.278 4.784 4.527 -0.035 0.000 0.325 42 F C 1.092 176.917 175.800 0.041 0.000 1.090 42 F CA -0.647 57.381 58.000 0.047 0.000 0.945 42 F CB 1.341 40.380 39.000 0.065 0.000 1.156 42 F HN 0.275 nan 8.300 nan 0.000 0.463 43 L N 0.910 122.259 121.223 0.209 0.000 2.298 43 L HA 0.059 4.383 4.340 -0.026 0.000 0.209 43 L C 0.932 177.887 176.870 0.141 0.000 1.084 43 L CA 0.254 55.175 54.840 0.134 0.000 0.816 43 L CB -0.055 42.053 42.059 0.082 0.000 0.967 43 L HN 0.632 nan 8.230 nan 0.000 0.460 44 S N -1.078 114.732 115.700 0.182 0.000 2.481 44 S HA 0.082 4.537 4.470 -0.026 0.000 0.276 44 S C 1.164 175.847 174.600 0.138 0.000 1.247 44 S CA -0.476 57.812 58.200 0.146 0.000 1.053 44 S CB 1.467 64.759 63.200 0.152 0.000 0.925 44 S HN 0.110 nan 8.310 nan 0.000 0.491 45 S N 2.119 117.881 115.700 0.104 0.000 2.420 45 S HA -0.147 4.307 4.470 -0.026 0.000 0.237 45 S C 1.177 175.817 174.600 0.067 0.000 1.023 45 S CA 1.369 59.615 58.200 0.075 0.000 0.991 45 S CB -0.711 62.526 63.200 0.061 0.000 0.792 45 S HN 0.850 nan 8.310 nan 0.000 0.488 46 Y N 2.236 122.528 120.300 -0.014 0.000 2.200 46 Y HA -0.005 4.527 4.550 -0.030 0.000 0.290 46 Y C 2.408 178.245 175.900 -0.105 0.000 1.137 46 Y CA 1.217 59.300 58.100 -0.027 0.000 1.163 46 Y CB -0.929 37.517 38.460 -0.023 0.000 0.988 46 Y HN 0.219 nan 8.280 nan 0.000 0.518 47 G N -0.637 108.174 108.800 0.018 0.000 2.422 47 G HA2 -0.223 3.722 3.960 -0.026 0.000 0.218 47 G HA3 -0.223 3.722 3.960 -0.026 0.000 0.218 47 G C 1.660 176.117 174.900 -0.738 0.000 1.146 47 G CA 1.358 46.146 45.100 -0.521 0.000 0.769 47 G HN 0.356 nan 8.290 nan 0.000 0.547 48 V N 1.173 120.925 119.914 -0.270 0.000 2.307 48 V HA -0.185 3.919 4.120 -0.026 0.000 0.245 48 V C 3.182 179.198 176.094 -0.131 0.000 1.045 48 V CA 1.816 64.043 62.300 -0.122 0.000 1.024 48 V CB -0.497 31.336 31.823 0.017 0.000 0.651 48 V HN 0.408 nan 8.190 nan 0.000 0.449 49 V N -1.438 118.398 119.914 -0.131 0.000 2.427 49 V HA -0.258 3.846 4.120 -0.026 0.000 0.248 49 V C 2.386 178.393 176.094 -0.146 0.000 1.051 49 V CA 2.379 64.608 62.300 -0.118 0.000 1.048 49 V CB -1.164 30.589 31.823 -0.117 0.000 0.666 49 V HN 0.695 nan 8.190 nan 0.000 0.456 50 H N 1.422 120.289 119.070 -0.338 0.000 2.457 50 H HA 0.222 4.758 4.556 -0.033 0.000 0.294 50 H C 1.393 176.590 175.328 -0.219 0.000 1.064 50 H CA 0.929 56.794 56.048 -0.305 0.000 1.330 50 H CB 0.005 29.551 29.762 -0.361 0.000 1.395 50 H HN 0.649 nan 8.280 nan 0.000 0.541 54 R N 1.189 121.539 120.500 -0.251 0.000 2.103 54 R HA -0.035 4.289 4.340 -0.026 0.000 0.242 54 R C 0.561 176.803 176.300 -0.097 0.000 1.142 54 R CA 2.472 58.447 56.100 -0.208 0.000 0.960 54 R CB -0.584 29.593 30.300 -0.205 0.000 0.858 54 R HN 0.640 nan 8.270 nan 0.000 0.439 55 N N -0.803 117.859 118.700 -0.063 0.000 2.451 55 N HA 0.094 4.819 4.740 -0.026 0.000 0.264 55 N C -1.241 174.263 175.510 -0.010 0.000 1.167 55 N CA -0.064 52.972 53.050 -0.023 0.000 0.898 55 N CB 1.170 39.655 38.487 -0.003 0.000 1.176 55 N HN -0.007 nan 8.380 nan 0.000 0.507 56 T N 0.747 115.292 114.554 -0.014 0.000 2.772 56 T HA 0.225 4.560 4.350 -0.026 0.000 0.288 56 T C -0.299 174.413 174.700 0.020 0.000 0.994 56 T CA -0.500 61.610 62.100 0.015 0.000 0.951 56 T CB 1.146 70.040 68.868 0.044 0.000 0.933 56 T HN 0.110 nan 8.240 nan 0.000 0.447 57 E N 4.224 124.441 120.200 0.029 0.000 2.055 57 E HA 0.269 4.603 4.350 -0.026 0.000 0.274 57 E C -2.421 174.208 176.600 0.048 0.000 0.949 57 E CA -2.166 54.256 56.400 0.037 0.000 0.775 57 E CB 0.881 30.602 29.700 0.034 0.000 1.097 57 E HN 0.316 nan 8.360 nan 0.000 0.404 58 P HA -0.041 nan 4.420 nan 0.000 0.262 58 P C 0.423 177.766 177.300 0.071 0.000 1.199 58 P CA 0.147 63.300 63.100 0.089 0.000 0.763 58 P CB 0.650 32.444 31.700 0.156 0.000 0.790 59 R N 2.978 123.486 120.500 0.013 0.000 2.091 59 R HA -0.159 4.166 4.340 -0.026 0.000 0.238 59 R C 0.404 176.588 176.300 -0.194 0.000 1.136 59 R CA 1.576 57.597 56.100 -0.132 0.000 0.959 59 R CB -0.213 29.930 30.300 -0.263 0.000 0.856 59 R HN 0.495 nan 8.270 nan 0.000 0.437 60 Y N 0.036 120.461 120.300 0.209 0.000 2.867 60 Y HA 0.392 4.927 4.550 -0.025 0.000 0.351 60 Y C 0.147 176.390 175.900 0.571 0.000 1.046 60 Y CA -0.534 57.802 58.100 0.394 0.000 1.520 60 Y CB 0.322 38.932 38.460 0.251 0.000 1.337 60 Y HN 0.094 nan 8.280 nan 0.000 0.525 61 A N 0.405 123.456 122.820 0.385 0.000 2.425 61 A HA 0.255 4.559 4.320 -0.026 0.000 0.249 61 A C -0.488 177.102 177.584 0.010 0.000 1.084 61 A CA -0.403 51.772 52.037 0.230 0.000 0.781 61 A CB 0.003 19.015 19.000 0.019 0.000 1.019 61 A HN 0.422 nan 8.150 nan 0.000 0.490 62 F N 1.814 121.715 119.950 -0.082 0.000 2.471 62 F HA 0.386 4.897 4.527 -0.027 0.000 0.353 62 F C 0.227 175.566 175.800 -0.768 0.000 1.113 62 F CA 0.338 58.044 58.000 -0.490 0.000 1.262 62 F CB 0.409 39.278 39.000 -0.218 0.000 1.146 62 F HN 0.640 nan 8.300 nan 0.000 0.578 63 H N 5.344 123.356 119.070 -1.763 0.000 2.539 63 H HA 0.387 4.926 4.556 -0.028 0.000 0.332 63 H C 0.784 174.999 175.328 -1.857 0.000 1.031 63 H CA -0.770 54.333 56.048 -1.575 0.000 1.206 63 H CB 1.331 30.140 29.762 -1.588 0.000 1.446 63 H HN 0.605 nan 8.280 nan 0.000 0.496 64 R N 1.205 121.151 120.500 -0.923 0.000 2.127 64 R HA -0.126 4.198 4.340 -0.026 0.000 0.238 64 R C 0.534 176.652 176.300 -0.304 0.000 1.134 64 R CA 1.569 57.392 56.100 -0.463 0.000 0.975 64 R CB 0.027 30.264 30.300 -0.104 0.000 0.865 64 R HN 0.712 nan 8.270 nan 0.000 0.447 65 D N -0.287 119.903 120.400 -0.350 0.000 2.336 65 D HA -0.044 4.581 4.640 -0.026 0.000 0.228 65 D C -0.035 176.191 176.300 -0.123 0.000 1.120 65 D CA -0.214 53.671 54.000 -0.191 0.000 0.839 65 D CB -0.343 40.360 40.800 -0.162 0.000 0.932 65 D HN -0.122 nan 8.370 nan 0.000 0.509 66 F N 2.265 122.120 119.950 -0.158 0.000 2.589 66 F HA 0.114 4.628 4.527 -0.023 0.000 0.352 66 F C 1.676 177.489 175.800 0.021 0.000 1.168 66 F CA -0.632 57.332 58.000 -0.061 0.000 1.353 66 F CB 0.565 39.568 39.000 0.005 0.000 1.116 66 F HN -0.091 nan 8.300 nan 0.000 0.608 67 S N 2.190 118.064 115.700 0.289 0.000 2.654 67 S HA 0.447 4.901 4.470 -0.026 0.000 0.283 67 S C -2.097 172.602 174.600 0.164 0.000 1.180 67 S CA -1.360 56.937 58.200 0.161 0.000 1.021 67 S CB 1.868 65.135 63.200 0.112 0.000 1.018 67 S HN 0.286 nan 8.310 nan 0.000 0.532 68 P HA -0.205 nan 4.420 nan 0.000 0.217 68 P C 1.416 178.791 177.300 0.125 0.000 1.158 68 P CA 1.526 64.679 63.100 0.087 0.000 0.887 68 P CB 0.055 31.775 31.700 0.033 0.000 0.792 69 K N 0.103 120.558 120.400 0.091 0.000 2.063 69 K HA -0.201 4.103 4.320 -0.026 0.000 0.208 69 K C 1.894 178.535 176.600 0.069 0.000 1.048 69 K CA 1.641 57.974 56.287 0.077 0.000 0.928 69 K CB -0.251 32.284 32.500 0.059 0.000 0.713 69 K HN 0.137 nan 8.250 nan 0.000 0.442 70 E N -0.606 119.630 120.200 0.060 0.000 2.274 70 E HA -0.158 4.176 4.350 -0.026 0.000 0.194 70 E C 1.677 178.080 176.600 -0.329 0.000 0.996 70 E CA 0.734 57.104 56.400 -0.051 0.000 0.840 70 E CB -0.082 29.676 29.700 0.095 0.000 0.772 70 E HN 0.309 nan 8.360 nan 0.000 0.491 71 F N 1.534 121.315 119.950 -0.283 0.000 2.163 71 F HA -0.043 4.468 4.527 -0.027 0.000 0.297 71 F C 2.098 177.934 175.800 0.060 0.000 1.094 71 F CA 1.217 59.114 58.000 -0.172 0.000 1.290 71 F CB 0.213 39.239 39.000 0.043 0.000 1.017 71 F HN -0.226 nan 8.300 nan 0.000 0.483 72 R N 0.007 120.648 120.500 0.234 0.000 2.148 72 R HA -0.102 4.222 4.340 -0.026 0.000 0.223 72 R C 2.186 178.509 176.300 0.039 0.000 1.088 72 R CA 1.141 57.322 56.100 0.136 0.000 0.985 72 R CB -0.256 30.121 30.300 0.128 0.000 0.880 72 R HN 0.254 nan 8.270 nan 0.000 0.451 73 K N 0.091 120.513 120.400 0.036 0.000 2.044 73 K HA -0.164 4.141 4.320 -0.026 0.000 0.204 73 K C 1.822 178.460 176.600 0.064 0.000 1.049 73 K CA 1.104 57.419 56.287 0.047 0.000 0.945 73 K CB -0.129 32.404 32.500 0.055 0.000 0.724 73 K HN 0.142 nan 8.250 nan 0.000 0.440 74 W N 2.246 123.420 121.300 -0.211 0.000 2.332 74 W HA -0.263 4.382 4.660 -0.026 0.000 0.321 74 W C 2.220 178.651 176.519 -0.147 0.000 1.219 74 W CA 2.154 59.392 57.345 -0.179 0.000 1.277 74 W CB -0.655 28.486 29.460 -0.531 0.000 1.161 74 W HN 0.204 nan 8.180 nan 0.000 0.476 75 Q N 0.716 120.240 119.800 -0.459 0.000 2.096 75 Q HA -0.336 3.988 4.340 -0.026 0.000 0.208 75 Q C 2.477 178.187 176.000 -0.484 0.000 0.993 75 Q CA 3.263 58.640 55.803 -0.711 0.000 0.862 75 Q CB -0.501 27.985 28.738 -0.420 0.000 0.915 75 Q HN 0.170 nan 8.270 nan 0.000 0.416 76 K N -0.593 119.647 120.400 -0.266 0.000 2.009 76 K HA -0.110 4.195 4.320 -0.026 0.000 0.210 76 K C 2.067 178.547 176.600 -0.200 0.000 1.049 76 K CA 1.631 57.793 56.287 -0.207 0.000 0.929 76 K CB -1.332 31.140 32.500 -0.047 0.000 0.714 76 K HN 0.629 nan 8.250 nan 0.000 0.440 77 G N 0.551 109.302 108.800 -0.081 0.000 2.422 77 G HA2 -0.180 3.764 3.960 -0.026 0.000 0.218 77 G HA3 -0.180 3.764 3.960 -0.026 0.000 0.218 77 G C 1.577 176.172 174.900 -0.508 0.000 1.146 77 G CA 0.955 46.034 45.100 -0.035 0.000 0.769 77 G HN 0.481 nan 8.290 nan 0.000 0.547 78 L N -0.035 120.809 121.223 -0.632 0.000 2.056 78 L HA 0.050 4.374 4.340 -0.026 0.000 0.207 78 L C 2.867 179.432 176.870 -0.509 0.000 1.078 78 L CA 1.696 56.102 54.840 -0.723 0.000 0.749 78 L CB -0.251 41.335 42.059 -0.789 0.000 0.901 78 L HN 0.244 nan 8.230 nan 0.000 0.433 79 R N -1.181 119.025 120.500 -0.488 0.000 2.083 79 R HA -0.221 4.103 4.340 -0.026 0.000 0.237 79 R C 2.356 178.441 176.300 -0.359 0.000 1.137 79 R CA 1.822 57.666 56.100 -0.426 0.000 0.951 79 R CB -0.436 29.591 30.300 -0.454 0.000 0.851 79 R HN 0.522 nan 8.270 nan 0.000 0.434 80 H N 0.100 119.018 119.070 -0.254 0.000 2.422 80 H HA -0.031 4.509 4.556 -0.026 0.000 0.298 80 H C 1.035 176.241 175.328 -0.202 0.000 1.098 80 H CA 1.057 56.987 56.048 -0.196 0.000 1.315 80 H CB -0.442 29.225 29.762 -0.158 0.000 1.382 80 H HN 0.354 nan 8.280 nan 0.000 0.523 84 E N 1.644 121.833 120.200 -0.019 0.000 2.055 84 E HA -0.182 4.153 4.350 -0.026 0.000 0.209 84 E C 1.524 178.135 176.600 0.018 0.000 1.036 84 E CA 1.828 58.225 56.400 -0.004 0.000 0.849 84 E CB -0.398 29.292 29.700 -0.017 0.000 0.767 84 E HN 0.385 nan 8.360 nan 0.000 0.461 88 F N 2.957 122.893 119.950 -0.022 0.000 2.557 88 F HA 0.120 4.631 4.527 -0.026 0.000 0.384 88 F C -1.367 174.291 175.800 -0.236 0.000 1.057 88 F CA -1.716 56.249 58.000 -0.057 0.000 1.169 88 F CB -0.325 38.762 39.000 0.144 0.000 1.070 88 F HN 0.075 nan 8.300 nan 0.000 0.554 89 P HA 0.399 nan 4.420 nan 0.000 0.272 89 P C -0.361 176.889 177.300 -0.084 0.000 1.230 89 P CA -0.059 62.850 63.100 -0.319 0.000 0.788 89 P CB 0.515 31.928 31.700 -0.479 0.000 0.949 95 P HA 0.611 nan 4.420 nan 0.000 0.271 95 P C 0.060 177.557 177.300 0.329 0.000 1.233 95 P CA -0.348 62.859 63.100 0.179 0.000 0.789 95 P CB 0.288 31.997 31.700 0.014 0.000 0.951 96 A N 2.282 125.274 122.820 0.288 0.000 2.388 96 A HA 0.457 4.762 4.320 -0.026 0.000 0.257 96 A C -2.135 175.691 177.584 0.403 0.000 1.095 96 A CA -1.183 51.040 52.037 0.309 0.000 0.791 96 A CB -0.950 18.200 19.000 0.250 0.000 1.029 96 A HN 0.410 nan 8.150 nan 0.000 0.489 97 P HA 0.259 nan 4.420 nan 0.000 0.266 97 P C -0.545 177.061 177.300 0.510 0.000 1.195 97 P CA 0.168 63.478 63.100 0.350 0.000 0.768 97 P CB 0.651 32.489 31.700 0.230 0.000 0.838 98 V N 0.978 121.103 119.914 0.352 0.000 2.735 98 V HA 0.493 4.598 4.120 -0.026 0.000 0.310 98 V C -0.521 175.391 176.094 -0.303 0.000 1.061 98 V CA -1.039 61.341 62.300 0.132 0.000 0.913 98 V CB 1.611 33.502 31.823 0.113 0.000 1.005 98 V HN 0.659 nan 8.190 nan 0.000 0.428 99 C N 5.517 124.274 119.300 -0.904 0.000 2.527 99 C HA 0.639 5.083 4.460 -0.026 0.000 0.396 99 C C 1.391 176.038 174.990 -0.571 0.000 1.289 99 C CA -0.003 58.272 59.018 -1.238 0.000 2.047 99 C CB -0.620 26.196 27.740 -1.539 0.000 2.568 99 C HN 1.034 nan 8.230 nan 0.000 0.573 100 I N 1.460 121.758 120.570 -0.454 0.000 4.154 100 I HA 0.496 4.650 4.170 -0.026 0.000 0.334 100 I C 0.152 176.139 176.117 -0.217 0.000 1.371 100 I CA -0.023 61.120 61.300 -0.262 0.000 1.110 100 I CB -0.461 37.426 38.000 -0.188 0.000 1.085 100 I HN 0.514 nan 8.210 nan 0.000 0.398 101 K N 1.347 121.593 120.400 -0.256 0.000 2.610 101 K HA 0.558 4.862 4.320 -0.026 0.000 0.278 101 K C -1.364 175.131 176.600 -0.175 0.000 0.964 101 K CA -0.704 55.476 56.287 -0.178 0.000 0.859 101 K CB 2.643 35.060 32.500 -0.138 0.000 1.434 101 K HN 0.061 nan 8.250 nan 0.000 0.410 102 R N 2.028 122.458 120.500 -0.118 0.000 2.510 102 R HA 0.263 4.587 4.340 -0.026 0.000 0.287 102 R C -1.402 174.859 176.300 -0.065 0.000 1.084 102 R CA -0.665 55.386 56.100 -0.081 0.000 0.934 102 R CB 2.239 32.495 30.300 -0.074 0.000 1.201 102 R HN 0.556 nan 8.270 nan 0.000 0.431 103 E N 1.984 122.150 120.200 -0.057 0.000 2.272 103 E HA 0.118 4.452 4.350 -0.026 0.000 0.269 103 E C -1.229 175.313 176.600 -0.097 0.000 0.877 103 E CA -1.052 55.306 56.400 -0.070 0.000 0.755 103 E CB 2.715 32.373 29.700 -0.069 0.000 1.192 103 E HN 0.209 nan 8.360 nan 0.000 0.422 104 Q N 3.541 123.279 119.800 -0.104 0.000 2.293 104 Q HA 0.121 4.445 4.340 -0.026 0.000 0.263 104 Q C -0.695 175.183 176.000 -0.202 0.000 1.002 104 Q CA 0.246 55.966 55.803 -0.138 0.000 0.910 104 Q CB 0.429 29.110 28.738 -0.096 0.000 1.185 104 Q HN 0.323 nan 8.270 nan 0.000 0.401 105 R N 2.835 123.114 120.500 -0.368 0.000 2.843 105 R HA 0.389 4.713 4.340 -0.026 0.000 0.232 105 R C -0.492 175.557 176.300 -0.418 0.000 1.305 105 R CA -0.881 54.918 56.100 -0.501 0.000 1.096 105 R CB 0.662 30.317 30.300 -1.074 0.000 1.455 105 R HN 0.703 nan 8.270 nan 0.000 0.520 106 E N 0.695 120.722 120.200 -0.288 0.000 2.104 106 E HA 0.195 4.529 4.350 -0.026 0.000 0.278 106 E C 0.404 177.024 176.600 0.034 0.000 1.127 106 E CA 0.384 56.733 56.400 -0.084 0.000 0.897 106 E CB 0.414 30.117 29.700 0.005 0.000 1.043 106 E HN 0.863 nan 8.360 nan 0.000 0.410 107 G N 3.316 112.133 108.800 0.029 0.000 2.179 107 G HA2 -0.307 3.637 3.960 -0.026 0.000 0.260 107 G HA3 -0.307 3.637 3.960 -0.026 0.000 0.260 107 G C -0.318 174.717 174.900 0.224 0.000 0.977 107 G CA 0.850 46.026 45.100 0.126 0.000 0.641 107 G HN 0.625 nan 8.290 nan 0.000 0.533 108 Y N -1.912 118.392 120.300 0.008 0.000 2.741 108 Y HA 0.760 5.294 4.550 -0.026 0.000 0.339 108 Y C -0.539 175.371 175.900 0.017 0.000 1.226 108 Y CA -1.292 56.816 58.100 0.014 0.000 1.072 108 Y CB 0.320 38.796 38.460 0.027 0.000 1.331 108 Y HN 0.514 nan 8.280 nan 0.000 0.453 109 R N 1.537 122.067 120.500 0.050 0.000 2.873 109 R HA 0.860 5.184 4.340 -0.026 0.000 0.264 109 R C -2.040 174.330 176.300 0.116 0.000 1.026 109 R CA -1.083 54.995 56.100 -0.037 0.000 1.002 109 R CB 2.183 32.484 30.300 0.001 0.000 1.174 109 R HN 0.795 nan 8.270 nan 0.000 0.488 110 L N 1.132 122.385 121.223 0.050 0.000 2.343 110 L HA 0.436 4.761 4.340 -0.026 0.000 0.278 110 L C -1.065 175.848 176.870 0.072 0.000 0.996 110 L CA -0.184 54.727 54.840 0.118 0.000 0.831 110 L CB 1.745 43.857 42.059 0.088 0.000 1.232 110 L HN 0.772 nan 8.230 nan 0.000 0.413 111 E N 3.833 124.108 120.200 0.125 0.000 2.212 111 E HA 0.439 4.774 4.350 -0.026 0.000 0.270 111 E C -1.172 175.442 176.600 0.024 0.000 0.956 111 E CA -0.980 55.458 56.400 0.064 0.000 0.825 111 E CB 2.392 32.223 29.700 0.219 0.000 1.167 111 E HN 0.354 nan 8.360 nan 0.000 0.400 112 K N 2.358 122.660 120.400 -0.165 0.000 2.502 112 K HA 0.285 4.589 4.320 -0.026 0.000 0.254 112 K C -1.790 174.556 176.600 -0.424 0.000 0.947 112 K CA -0.542 55.620 56.287 -0.208 0.000 0.834 112 K CB 0.821 33.218 32.500 -0.170 0.000 1.112 112 K HN 0.380 nan 8.250 nan 0.000 0.427 113 W N 2.465 123.344 121.300 -0.702 0.000 2.551 113 W HA 0.349 4.994 4.660 -0.026 0.000 0.330 113 W C -0.083 176.006 176.519 -0.718 0.000 1.063 113 W CA -0.500 56.329 57.345 -0.861 0.000 1.222 113 W CB 1.475 29.974 29.460 -1.602 0.000 1.349 113 W HN 0.398 nan 8.180 nan 0.000 0.536 114 E N 2.650 122.707 120.200 -0.239 0.000 2.191 114 E HA 0.438 4.773 4.350 -0.026 0.000 0.278 114 E C -0.974 175.434 176.600 -0.320 0.000 0.972 114 E CA -0.822 55.422 56.400 -0.260 0.000 0.804 114 E CB 1.332 30.905 29.700 -0.212 0.000 1.110 114 E HN 0.295 nan 8.360 nan 0.000 0.394 115 F N 0.218 119.786 119.950 -0.637 0.000 2.640 115 F HA 0.579 5.090 4.527 -0.026 0.000 0.324 115 F C -1.445 173.805 175.800 -0.916 0.000 1.077 115 F CA -1.256 56.312 58.000 -0.721 0.000 0.965 115 F CB 0.864 39.749 39.000 -0.191 0.000 1.351 115 F HN 0.222 nan 8.300 nan 0.000 0.487 116 Y N 1.256 121.608 120.300 0.087 0.000 2.681 116 Y HA 0.393 4.927 4.550 -0.026 0.000 0.347 116 Y C -2.207 173.730 175.900 0.061 0.000 1.029 116 Y CA -2.122 55.967 58.100 -0.018 0.000 1.279 116 Y CB 0.616 39.096 38.460 0.033 0.000 1.096 116 Y HN 0.442 nan 8.280 nan 0.000 0.580 117 P HA 0.021 nan 4.420 nan 0.000 0.219 117 P C -0.006 177.461 177.300 0.279 0.000 1.154 117 P CA 1.006 64.187 63.100 0.135 0.000 0.826 117 P CB 1.504 33.207 31.700 0.005 0.000 0.795 118 L N -0.930 120.438 121.223 0.241 0.000 2.283 118 L HA 0.529 4.853 4.340 -0.026 0.000 0.259 118 L C -2.540 174.430 176.870 0.166 0.000 1.027 118 L CA -2.823 52.169 54.840 0.253 0.000 0.828 118 L CB 1.715 43.961 42.059 0.311 0.000 1.380 118 L HN -0.341 nan 8.230 nan 0.000 0.425 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -0.734 176.612 177.300 0.076 0.000 1.216 119 P CA -0.104 63.046 63.100 0.084 0.000 0.771 119 P CB 0.400 32.136 31.700 0.060 0.000 0.864 120 K N -1.849 118.583 120.400 0.053 0.000 3.209 120 K HA -0.183 4.121 4.320 -0.026 0.000 0.289 120 K C -0.140 176.490 176.600 0.049 0.000 1.191 120 K CA 0.495 56.805 56.287 0.039 0.000 0.851 120 K CB -2.030 30.485 32.500 0.025 0.000 1.242 120 K HN 0.556 nan 8.250 nan 0.000 0.480 121 C N 0.244 119.589 119.300 0.074 0.000 2.455 121 C HA 0.774 5.219 4.460 -0.026 0.000 0.320 121 C C -0.384 174.633 174.990 0.046 0.000 1.226 121 C CA -0.455 58.598 59.018 0.059 0.000 1.569 121 C CB 1.774 29.570 27.740 0.093 0.000 2.200 121 C HN 0.241 nan 8.230 nan 0.000 0.491 122 V N 5.348 125.248 119.914 -0.024 0.000 2.760 122 V HA 0.849 4.953 4.120 -0.026 0.000 0.309 122 V C -0.425 175.509 176.094 -0.266 0.000 1.077 122 V CA 0.291 62.537 62.300 -0.090 0.000 0.910 122 V CB 2.162 34.012 31.823 0.046 0.000 1.008 122 V HN 1.124 nan 8.190 nan 0.000 0.424 123 S N 3.561 118.928 115.700 -0.555 0.000 2.661 123 S HA 0.936 5.391 4.470 -0.026 0.000 0.285 123 S C -0.633 173.715 174.600 -0.421 0.000 1.138 123 S CA 0.133 58.003 58.200 -0.550 0.000 0.855 123 S CB 2.240 64.940 63.200 -0.833 0.000 1.136 123 S HN 1.342 nan 8.310 nan 0.000 0.484 124 T N 0.554 115.046 114.554 -0.104 0.000 2.900 124 T HA 0.797 5.131 4.350 -0.026 0.000 0.303 124 T C -1.075 173.755 174.700 0.217 0.000 1.142 124 T CA -0.728 61.382 62.100 0.016 0.000 1.007 124 T CB 1.144 69.962 68.868 -0.083 0.000 1.156 124 T HN 0.714 nan 8.240 nan 0.000 0.490 125 F N 0.050 120.038 119.950 0.062 0.000 2.599 125 F HA 0.841 5.353 4.527 -0.026 0.000 0.311 125 F C -1.664 174.144 175.800 0.014 0.000 1.076 125 F CA -1.739 56.263 58.000 0.004 0.000 0.937 125 F CB 1.119 40.065 39.000 -0.090 0.000 1.282 125 F HN 0.573 nan 8.300 nan 0.000 0.460 126 L N 2.463 123.788 121.223 0.171 0.000 2.375 126 L HA 0.849 5.174 4.340 -0.026 0.000 0.268 126 L C -0.830 176.180 176.870 0.233 0.000 1.058 126 L CA -1.394 53.520 54.840 0.123 0.000 0.803 126 L CB 1.889 44.008 42.059 0.100 0.000 1.212 126 L HN 0.593 nan 8.230 nan 0.000 0.451 127 V N 2.959 123.017 119.914 0.240 0.000 2.612 127 V HA 0.337 4.442 4.120 -0.026 0.000 0.301 127 V C -0.692 175.561 176.094 0.266 0.000 1.059 127 V CA -0.468 62.010 62.300 0.298 0.000 0.886 127 V CB 1.965 34.040 31.823 0.419 0.000 1.007 127 V HN 0.366 nan 8.190 nan 0.000 0.426 128 L N 6.085 127.447 121.223 0.231 0.000 2.282 128 L HA 0.616 4.940 4.340 -0.026 0.000 0.288 128 L C -0.296 176.703 176.870 0.216 0.000 1.033 128 L CA 0.087 55.073 54.840 0.243 0.000 0.807 128 L CB 1.303 43.425 42.059 0.104 0.000 1.209 128 L HN 0.469 nan 8.230 nan 0.000 0.423 129 I N 4.939 125.660 120.570 0.253 0.000 2.447 129 I HA 0.378 4.533 4.170 -0.026 0.000 0.287 129 I C -2.291 173.932 176.117 0.177 0.000 1.023 129 I CA -1.968 59.436 61.300 0.173 0.000 1.083 129 I CB 2.150 40.230 38.000 0.132 0.000 1.245 129 I HN 0.358 nan 8.210 nan 0.000 0.434 130 P HA 0.074 nan 4.420 nan 0.000 0.269 130 P C -0.913 176.426 177.300 0.066 0.000 1.215 130 P CA -0.154 63.016 63.100 0.117 0.000 0.780 130 P CB 0.587 32.321 31.700 0.056 0.000 0.898 131 D N 1.492 121.930 120.400 0.064 0.000 2.344 131 D HA 0.073 4.697 4.640 -0.026 0.000 0.244 131 D C 0.349 176.654 176.300 0.008 0.000 1.134 131 D CA 0.215 54.228 54.000 0.021 0.000 0.930 131 D CB -0.143 40.668 40.800 0.020 0.000 1.175 131 D HN 0.328 nan 8.370 nan 0.000 0.437 132 N N -0.120 118.577 118.700 -0.004 0.000 2.725 132 N HA -0.195 4.529 4.740 -0.026 0.000 0.251 132 N C -0.681 174.839 175.510 0.017 0.000 1.031 132 N CA 0.357 53.410 53.050 0.006 0.000 0.720 132 N CB -1.478 37.015 38.487 0.011 0.000 0.930 132 N HN 0.419 nan 8.380 nan 0.000 0.543 133 I N 0.038 120.613 120.570 0.009 0.000 2.452 133 I HA 0.038 4.193 4.170 -0.026 0.000 0.287 133 I C 1.537 177.732 176.117 0.130 0.000 1.079 133 I CA -0.130 61.205 61.300 0.059 0.000 1.387 133 I CB 0.984 39.020 38.000 0.059 0.000 1.404 133 I HN 0.225 nan 8.210 nan 0.000 0.522 134 N N 5.800 124.555 118.700 0.090 0.000 2.414 134 N HA 0.038 4.763 4.740 -0.026 0.000 0.189 134 N C 0.372 175.914 175.510 0.054 0.000 1.039 134 N CA 1.179 54.271 53.050 0.071 0.000 0.889 134 N CB 0.484 38.992 38.487 0.035 0.000 1.085 134 N HN 0.283 nan 8.380 nan 0.000 0.442 135 K N 0.831 121.253 120.400 0.037 0.000 2.090 135 K HA 0.410 4.714 4.320 -0.026 0.000 0.249 135 K C -2.392 174.218 176.600 0.016 0.000 0.995 135 K CA -1.935 54.356 56.287 0.007 0.000 0.914 135 K CB 0.271 32.768 32.500 -0.005 0.000 1.057 135 K HN 0.113 nan 8.250 nan 0.000 0.462 136 P HA 0.093 nan 4.420 nan 0.000 0.271 136 P C -0.551 176.744 177.300 -0.008 0.000 1.216 136 P CA -0.248 62.837 63.100 -0.025 0.000 0.771 136 P CB 0.689 32.347 31.700 -0.069 0.000 0.864 137 V N 5.256 125.182 119.914 0.019 0.000 2.815 137 V HA 0.544 4.649 4.120 -0.026 0.000 0.314 137 V C -2.400 173.712 176.094 0.029 0.000 1.064 137 V CA -2.965 59.360 62.300 0.042 0.000 0.952 137 V CB 2.056 33.927 31.823 0.080 0.000 1.020 137 V HN 0.409 nan 8.190 nan 0.000 0.439 138 P HA 0.328 nan 4.420 nan 0.000 0.269 138 P C -1.179 176.102 177.300 -0.031 0.000 1.209 138 P CA 0.214 63.285 63.100 -0.048 0.000 0.776 138 P CB 0.628 32.250 31.700 -0.130 0.000 0.876 139 A N 2.906 125.655 122.820 -0.118 0.000 2.384 139 A HA 0.809 5.113 4.320 -0.026 0.000 0.312 139 A C -0.872 176.603 177.584 -0.182 0.000 1.113 139 A CA -0.692 51.288 52.037 -0.094 0.000 0.779 139 A CB 0.905 19.857 19.000 -0.080 0.000 1.307 139 A HN 0.440 nan 8.150 nan 0.000 0.436 140 I N 1.669 122.148 120.570 -0.151 0.000 2.468 140 I HA 0.223 4.378 4.170 -0.026 0.000 0.285 140 I C -1.160 174.891 176.117 -0.109 0.000 1.039 140 I CA -0.602 60.566 61.300 -0.221 0.000 1.074 140 I CB 1.846 39.583 38.000 -0.438 0.000 1.228 140 I HN 0.541 nan 8.210 nan 0.000 0.436 141 L N 7.437 128.594 121.223 -0.110 0.000 2.283 141 L HA 0.379 4.703 4.340 -0.026 0.000 0.287 141 L C -0.469 176.380 176.870 -0.036 0.000 1.073 141 L CA 0.236 55.032 54.840 -0.073 0.000 0.822 141 L CB 0.264 42.265 42.059 -0.096 0.000 1.186 141 L HN 0.634 nan 8.230 nan 0.000 0.436 142 C N 6.309 125.609 119.300 0.000 0.000 2.307 142 C HA 0.565 5.009 4.460 -0.026 0.000 0.340 142 C C 0.307 175.311 174.990 0.022 0.000 1.275 142 C CA -0.986 58.045 59.018 0.022 0.000 1.811 142 C CB -0.299 27.468 27.740 0.044 0.000 2.372 142 C HN 0.651 nan 8.230 nan 0.000 0.531 143 I N 6.046 126.640 120.570 0.039 0.000 2.433 143 I HA 0.413 4.568 4.170 -0.026 0.000 0.292 143 I C -2.125 174.052 176.117 0.100 0.000 1.001 143 I CA -1.705 59.630 61.300 0.058 0.000 1.119 143 I CB 2.135 40.164 38.000 0.049 0.000 1.289 143 I HN 0.387 nan 8.210 nan 0.000 0.438 144 P HA 0.324 nan 4.420 nan 0.000 0.287 144 P C -0.218 177.231 177.300 0.248 0.000 1.296 144 P CA -0.226 62.992 63.100 0.197 0.000 0.811 144 P CB 1.202 33.002 31.700 0.166 0.000 1.211 145 G N -0.703 108.327 108.800 0.382 0.000 2.557 145 G HA2 0.338 4.283 3.960 -0.026 0.000 0.302 145 G HA3 0.338 4.283 3.960 -0.026 0.000 0.302 145 G C -0.408 174.635 174.900 0.237 0.000 1.311 145 G CA -0.489 44.779 45.100 0.280 0.000 1.030 145 G HN 0.507 nan 8.290 nan 0.000 0.509 146 S N -1.179 114.616 115.700 0.159 0.000 2.549 146 S HA 0.419 4.874 4.470 -0.026 0.000 0.286 146 S C 1.546 176.334 174.600 0.313 0.000 1.314 146 S CA 1.285 59.579 58.200 0.157 0.000 1.062 146 S CB 0.066 63.299 63.200 0.056 0.000 0.865 146 S HN 2.176 nan 8.310 nan 0.000 0.498 147 G N 3.725 112.807 108.800 0.469 0.000 2.454 147 G HA2 -0.209 3.736 3.960 -0.026 0.000 0.225 147 G HA3 -0.209 3.736 3.960 -0.026 0.000 0.225 147 G C 0.649 175.797 174.900 0.414 0.000 1.138 147 G CA 0.190 45.528 45.100 0.398 0.000 0.667 147 G HN 1.345 nan 8.290 nan 0.000 0.512 148 G N 0.616 109.624 108.800 0.346 0.000 2.667 148 G HA2 0.562 4.506 3.960 -0.026 0.000 0.250 148 G HA3 0.562 4.506 3.960 -0.026 0.000 0.250 148 G C -0.038 175.017 174.900 0.258 0.000 1.212 148 G CA 0.739 46.003 45.100 0.273 0.000 0.874 148 G HN 1.522 nan 8.290 nan 0.000 0.561 149 N N -2.562 116.247 118.700 0.181 0.000 2.902 149 N HA 0.307 5.031 4.740 -0.026 0.000 0.268 149 N C 0.705 176.268 175.510 0.089 0.000 1.450 149 N CA -0.734 52.390 53.050 0.123 0.000 0.819 149 N CB 1.451 40.004 38.487 0.110 0.000 1.540 149 N HN 0.492 nan 8.380 nan 0.000 0.545 150 K N -0.879 119.560 120.400 0.065 0.000 2.288 150 K HA 0.036 4.341 4.320 -0.026 0.000 0.201 150 K C 0.414 177.044 176.600 0.049 0.000 1.048 150 K CA 1.191 57.514 56.287 0.061 0.000 0.956 150 K CB -0.058 32.483 32.500 0.069 0.000 0.746 150 K HN 0.450 nan 8.250 nan 0.000 0.461 151 E N 1.429 121.649 120.200 0.034 0.000 2.072 151 E HA -0.052 4.282 4.350 -0.026 0.000 0.191 151 E C 2.193 178.811 176.600 0.029 0.000 0.985 151 E CA 1.432 57.836 56.400 0.006 0.000 0.801 151 E CB -0.558 29.118 29.700 -0.040 0.000 0.750 151 E HN 0.542 nan 8.360 nan 0.000 0.452 152 G N 0.733 109.573 108.800 0.067 0.000 2.442 152 G HA2 -0.240 3.705 3.960 -0.026 0.000 0.219 152 G HA3 -0.240 3.705 3.960 -0.026 0.000 0.219 152 G C 1.451 176.392 174.900 0.068 0.000 1.141 152 G CA 0.688 45.855 45.100 0.111 0.000 0.763 152 G HN 0.171 nan 8.290 nan 0.000 0.554 153 L N 0.268 121.512 121.223 0.035 0.000 2.217 153 L HA 0.082 4.406 4.340 -0.026 0.000 0.211 153 L C 2.916 179.786 176.870 -0.001 0.000 1.107 153 L CA 0.828 55.662 54.840 -0.010 0.000 0.783 153 L CB -0.164 41.888 42.059 -0.011 0.000 0.919 153 L HN 0.304 nan 8.230 nan 0.000 0.442 154 A N -0.412 122.431 122.820 0.038 0.000 2.345 154 A HA 0.389 4.693 4.320 -0.026 0.000 0.225 154 A C 1.595 179.228 177.584 0.083 0.000 1.243 154 A CA 0.507 52.578 52.037 0.056 0.000 0.875 154 A CB -0.278 18.771 19.000 0.082 0.000 0.929 154 A HN 0.455 nan 8.150 nan 0.000 0.502 155 G N -0.270 108.587 108.800 0.095 0.000 2.198 155 G HA2 -0.195 3.749 3.960 -0.026 0.000 0.260 155 G HA3 -0.195 3.749 3.960 -0.026 0.000 0.260 155 G C -0.283 174.732 174.900 0.192 0.000 1.025 155 G CA 0.401 45.601 45.100 0.167 0.000 0.769 155 G HN 0.473 nan 8.290 nan 0.000 0.507 156 E N 0.387 120.618 120.200 0.050 0.000 2.207 156 E HA 0.474 4.809 4.350 -0.026 0.000 0.270 156 E C -2.240 174.021 176.600 -0.565 0.000 0.927 156 E CA -1.969 54.338 56.400 -0.155 0.000 0.799 156 E CB 2.150 31.802 29.700 -0.081 0.000 1.172 156 E HN 0.195 nan 8.360 nan 0.000 0.404 157 P HA 0.073 nan 4.420 nan 0.000 0.272 157 P C 0.315 177.365 177.300 -0.416 0.000 1.240 157 P CA -0.198 62.254 63.100 -1.080 0.000 0.791 157 P CB 0.570 31.842 31.700 -0.714 0.000 0.978 158 G N 0.390 109.042 108.800 -0.246 0.000 2.631 158 G HA2 0.141 4.085 3.960 -0.026 0.000 0.271 158 G HA3 0.141 4.085 3.960 -0.026 0.000 0.271 158 G C 1.179 176.024 174.900 -0.091 0.000 1.302 158 G CA -0.629 44.412 45.100 -0.098 0.000 1.002 158 G HN 0.446 nan 8.290 nan 0.000 0.519 159 I N 0.193 120.729 120.570 -0.057 0.000 2.617 159 I HA 0.128 4.283 4.170 -0.026 0.000 0.256 159 I C 1.469 177.546 176.117 -0.067 0.000 1.167 159 I CA 0.890 62.153 61.300 -0.061 0.000 1.469 159 I CB -0.162 37.807 38.000 -0.052 0.000 1.098 159 I HN 0.394 nan 8.210 nan 0.000 0.436 160 A N 0.058 122.842 122.820 -0.061 0.000 2.454 160 A HA 0.540 4.844 4.320 -0.026 0.000 0.302 160 A C -2.043 175.511 177.584 -0.049 0.000 1.079 160 A CA -1.294 50.697 52.037 -0.078 0.000 0.731 160 A CB 0.975 19.900 19.000 -0.125 0.000 1.299 160 A HN -0.184 nan 8.150 nan 0.000 0.413 161 P HA -0.218 nan 4.420 nan 0.000 0.218 161 P C 1.010 178.309 177.300 -0.001 0.000 1.154 161 P CA 1.791 64.882 63.100 -0.014 0.000 0.872 161 P CB 0.200 31.890 31.700 -0.016 0.000 0.790 162 K N -1.080 119.308 120.400 -0.020 0.000 2.243 162 K HA 0.079 4.383 4.320 -0.026 0.000 0.201 162 K C 1.669 178.270 176.600 0.001 0.000 1.051 162 K CA 0.679 56.958 56.287 -0.013 0.000 0.970 162 K CB -0.274 32.208 32.500 -0.031 0.000 0.755 162 K HN 0.206 nan 8.250 nan 0.000 0.465 163 L N 1.685 122.916 121.223 0.014 0.000 2.627 163 L HA 0.034 4.359 4.340 -0.026 0.000 0.233 163 L C -0.254 176.666 176.870 0.082 0.000 1.144 163 L CA -0.280 54.602 54.840 0.070 0.000 0.892 163 L CB -0.616 41.494 42.059 0.084 0.000 1.039 163 L HN 0.062 nan 8.230 nan 0.000 0.442 164 N N 0.968 119.710 118.700 0.071 0.000 2.483 164 N HA 0.030 4.754 4.740 -0.026 0.000 0.264 164 N C -0.001 175.608 175.510 0.166 0.000 1.197 164 N CA 0.200 53.323 53.050 0.122 0.000 0.927 164 N CB 0.656 39.255 38.487 0.187 0.000 1.065 164 N HN 0.033 nan 8.380 nan 0.000 0.461 165 D N 0.054 120.582 120.400 0.213 0.000 2.507 165 D HA 0.228 4.853 4.640 -0.026 0.000 0.280 165 D C -0.129 176.285 176.300 0.190 0.000 1.219 165 D CA -0.401 53.711 54.000 0.186 0.000 1.085 165 D CB 0.783 41.686 40.800 0.172 0.000 1.134 165 D HN 0.080 nan 8.370 nan 0.000 0.583 166 R N 0.520 121.079 120.500 0.099 0.000 4.680 166 R HA 0.089 4.414 4.340 -0.026 0.000 0.222 166 R C 0.534 176.823 176.300 -0.018 0.000 1.803 166 R CA -0.095 56.004 56.100 -0.002 0.000 1.560 166 R CB -1.870 28.415 30.300 -0.024 0.000 1.412 166 R HN 0.456 nan 8.270 nan 0.000 0.815 167 Y N -1.489 118.807 120.300 -0.007 0.000 2.639 167 Y HA 0.060 4.594 4.550 -0.026 0.000 0.297 167 Y C 1.826 177.717 175.900 -0.015 0.000 1.151 167 Y CA 1.003 59.098 58.100 -0.009 0.000 1.335 167 Y CB -0.376 38.087 38.460 0.004 0.000 0.994 167 Y HN 0.291 nan 8.280 nan 0.000 0.548 168 K N 0.441 120.618 120.400 -0.372 0.000 2.334 168 K HA 0.066 4.371 4.320 -0.026 0.000 0.195 168 K C 0.223 176.736 176.600 -0.145 0.000 1.045 168 K CA 0.711 56.844 56.287 -0.257 0.000 1.004 168 K CB -0.320 31.975 32.500 -0.341 0.000 0.837 168 K HN 0.407 nan 8.250 nan 0.000 0.510 169 D N 1.193 121.511 120.400 -0.137 0.000 2.346 169 D HA 0.093 4.717 4.640 -0.026 0.000 0.260 169 D C -1.646 174.593 176.300 -0.102 0.000 1.252 169 D CA -2.460 51.469 54.000 -0.119 0.000 0.895 169 D CB 1.751 42.479 40.800 -0.120 0.000 1.097 169 D HN 0.097 nan 8.370 nan 0.000 0.489 170 P HA -0.082 nan 4.420 nan 0.000 0.230 170 P C 0.698 177.952 177.300 -0.077 0.000 1.158 170 P CA 0.662 63.712 63.100 -0.084 0.000 0.769 170 P CB 0.311 31.968 31.700 -0.072 0.000 0.807 171 K N -0.396 119.932 120.400 -0.120 0.000 2.211 171 K HA 0.021 4.325 4.320 -0.026 0.000 0.203 171 K C 1.766 178.343 176.600 -0.039 0.000 1.050 171 K CA 0.954 57.181 56.287 -0.100 0.000 0.945 171 K CB -0.169 32.109 32.500 -0.371 0.000 0.732 171 K HN 0.240 nan 8.250 nan 0.000 0.451 172 L N -0.100 121.050 121.223 -0.122 0.000 2.749 172 L HA 0.052 4.377 4.340 -0.026 0.000 0.242 172 L C 0.779 177.541 176.870 -0.180 0.000 1.103 172 L CA -0.043 54.678 54.840 -0.198 0.000 0.906 172 L CB 0.492 42.444 42.059 -0.179 0.000 1.228 172 L HN 0.040 nan 8.230 nan 0.000 0.517 173 T N -2.454 112.021 114.554 -0.133 0.000 4.219 173 T HA 0.113 4.447 4.350 -0.026 0.000 0.263 173 T C 0.916 175.482 174.700 -0.223 0.000 1.217 173 T CA -0.260 61.765 62.100 -0.125 0.000 1.145 173 T CB 0.295 69.121 68.868 -0.070 0.000 1.298 173 T HN 0.234 nan 8.240 nan 0.000 0.999 174 Q N 1.582 121.185 119.800 -0.329 0.000 2.014 174 Q HA -0.147 4.177 4.340 -0.026 0.000 0.207 174 Q C 2.700 178.503 176.000 -0.327 0.000 0.993 174 Q CA 1.740 57.234 55.803 -0.515 0.000 0.850 174 Q CB -0.543 27.863 28.738 -0.552 0.000 0.916 174 Q HN 0.867 nan 8.270 nan 0.000 0.417 175 A N 0.925 123.703 122.820 -0.070 0.000 1.892 175 A HA -0.217 4.088 4.320 -0.026 0.000 0.218 175 A C 2.099 179.663 177.584 -0.033 0.000 1.188 175 A CA 1.555 53.630 52.037 0.064 0.000 0.631 175 A CB -0.794 18.243 19.000 0.061 0.000 0.822 175 A HN 0.357 nan 8.150 nan 0.000 0.447 176 L N 0.480 121.639 121.223 -0.107 0.000 2.046 176 L HA -0.182 4.143 4.340 -0.026 0.000 0.208 176 L C 1.761 178.518 176.870 -0.189 0.000 1.077 176 L CA 2.369 57.115 54.840 -0.157 0.000 0.747 176 L CB -0.805 41.203 42.059 -0.085 0.000 0.896 176 L HN 0.362 nan 8.230 nan 0.000 0.432 177 N N -0.887 117.660 118.700 -0.255 0.000 2.289 177 N HA -0.164 4.560 4.740 -0.026 0.000 0.184 177 N C 1.584 176.946 175.510 -0.247 0.000 1.016 177 N CA 1.442 54.311 53.050 -0.301 0.000 0.872 177 N CB -0.336 37.895 38.487 -0.427 0.000 0.973 177 N HN 0.369 nan 8.380 nan 0.000 0.433 178 F N -0.310 119.676 119.950 0.060 0.000 2.387 178 F HA 0.144 4.655 4.527 -0.026 0.000 0.294 178 F C 2.268 178.122 175.800 0.091 0.000 1.093 178 F CA -0.066 58.042 58.000 0.180 0.000 1.420 178 F CB -0.933 38.196 39.000 0.215 0.000 1.086 178 F HN -0.169 nan 8.300 nan 0.000 0.531 179 V N 0.644 120.616 119.914 0.097 0.000 2.626 179 V HA -0.239 3.865 4.120 -0.026 0.000 0.252 179 V C 2.132 178.142 176.094 -0.141 0.000 1.067 179 V CA 1.876 64.127 62.300 -0.083 0.000 1.081 179 V CB -0.357 31.248 31.823 -0.363 0.000 0.686 179 V HN 0.265 nan 8.190 nan 0.000 0.468 180 K N -0.443 119.878 120.400 -0.133 0.000 2.211 180 K HA -0.082 4.222 4.320 -0.026 0.000 0.203 180 K C 1.821 178.368 176.600 -0.088 0.000 1.050 180 K CA 1.188 57.419 56.287 -0.094 0.000 0.945 180 K CB -0.065 32.392 32.500 -0.072 0.000 0.732 180 K HN 0.441 nan 8.250 nan 0.000 0.451 181 E N -0.405 119.733 120.200 -0.104 0.000 2.502 181 E HA -0.017 4.317 4.350 -0.026 0.000 0.194 181 E C 1.033 177.332 176.600 -0.502 0.000 1.062 181 E CA 0.615 56.868 56.400 -0.245 0.000 0.867 181 E CB 0.658 30.260 29.700 -0.163 0.000 0.888 181 E HN 0.522 nan 8.360 nan 0.000 0.510 182 G N 0.560 109.156 108.800 -0.341 0.000 2.176 182 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.232 182 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.232 182 G C -0.094 174.674 174.900 -0.220 0.000 0.986 182 G CA -0.026 44.910 45.100 -0.273 0.000 0.643 182 G HN 0.157 nan 8.290 nan 0.000 0.522 183 Y N 0.347 120.671 120.300 0.040 0.000 2.392 183 Y HA 0.676 5.211 4.550 -0.026 0.000 0.323 183 Y C 0.976 176.896 175.900 0.033 0.000 1.291 183 Y CA -1.366 56.750 58.100 0.026 0.000 1.345 183 Y CB 0.432 38.907 38.460 0.025 0.000 1.320 183 Y HN 0.351 nan 8.280 nan 0.000 0.518 184 I N 0.160 120.854 120.570 0.205 0.000 2.499 184 I HA 0.814 4.968 4.170 -0.026 0.000 0.296 184 I C -0.449 175.755 176.117 0.145 0.000 0.992 184 I CA -1.149 60.239 61.300 0.146 0.000 1.297 184 I CB 1.182 39.254 38.000 0.121 0.000 1.410 184 I HN 0.530 nan 8.210 nan 0.000 0.507 185 A N 5.748 128.656 122.820 0.146 0.000 2.332 185 A HA 0.743 5.048 4.320 -0.026 0.000 0.300 185 A C -0.968 176.703 177.584 0.145 0.000 1.153 185 A CA -0.601 51.523 52.037 0.145 0.000 0.764 185 A CB 1.050 20.158 19.000 0.180 0.000 1.174 185 A HN 0.646 nan 8.150 nan 0.000 0.467 186 V N 2.431 122.414 119.914 0.115 0.000 2.347 186 V HA 0.615 4.720 4.120 -0.026 0.000 0.280 186 V C 0.574 176.718 176.094 0.082 0.000 1.021 186 V CA -0.212 62.165 62.300 0.128 0.000 0.847 186 V CB 1.103 32.971 31.823 0.076 0.000 0.990 186 V HN 1.090 nan 8.190 nan 0.000 0.444 187 A N 5.526 128.416 122.820 0.118 0.000 2.292 187 A HA 0.844 5.149 4.320 -0.026 0.000 0.319 187 A C -0.203 177.444 177.584 0.104 0.000 1.206 187 A CA -0.479 51.611 52.037 0.088 0.000 0.835 187 A CB 1.265 20.316 19.000 0.085 0.000 1.164 187 A HN 1.121 nan 8.150 nan 0.000 0.505 188 V N -0.206 119.746 119.914 0.064 0.000 2.975 188 V HA 0.653 4.758 4.120 -0.026 0.000 0.318 188 V C -0.487 175.650 176.094 0.072 0.000 1.077 188 V CA -1.021 61.323 62.300 0.074 0.000 1.000 188 V CB 1.630 33.460 31.823 0.012 0.000 1.066 188 V HN 0.741 nan 8.190 nan 0.000 0.452 189 D N 1.284 121.726 120.400 0.071 0.000 2.332 189 D HA 0.421 5.046 4.640 -0.026 0.000 0.252 189 D C -0.701 175.628 176.300 0.049 0.000 1.050 189 D CA -0.306 53.725 54.000 0.052 0.000 0.970 189 D CB 1.396 42.208 40.800 0.020 0.000 1.141 189 D HN 0.648 nan 8.370 nan 0.000 0.485 190 N N 0.627 119.377 118.700 0.083 0.000 2.492 190 N HA 0.366 5.090 4.740 -0.026 0.000 0.289 190 N C -2.467 173.122 175.510 0.131 0.000 1.133 190 N CA -1.269 51.863 53.050 0.136 0.000 0.961 190 N CB 0.863 39.516 38.487 0.277 0.000 1.186 190 N HN -0.009 nan 8.380 nan 0.000 0.493 191 P HA 0.083 nan 4.420 nan 0.000 0.268 191 P C 0.073 177.509 177.300 0.228 0.000 1.205 191 P CA 0.530 63.703 63.100 0.121 0.000 0.771 191 P CB 0.593 32.294 31.700 0.003 0.000 0.858 192 A N 0.990 123.822 122.820 0.022 0.000 3.383 192 A HA -0.051 4.253 4.320 -0.026 0.000 0.264 192 A C 0.668 177.921 177.584 -0.551 0.000 1.154 192 A CA 1.143 53.085 52.037 -0.158 0.000 1.179 192 A CB -2.333 16.617 19.000 -0.083 0.000 1.133 192 A HN 0.775 nan 8.150 nan 0.000 0.933 193 A N -1.725 120.741 122.820 -0.589 0.000 2.354 193 A HA 0.913 5.217 4.320 -0.026 0.000 0.321 193 A C 1.630 178.812 177.584 -0.670 0.000 1.125 193 A CA 1.072 52.357 52.037 -1.254 0.000 0.799 193 A CB 0.575 19.206 19.000 -0.616 0.000 1.293 193 A HN 2.508 nan 8.150 nan 0.000 0.452 194 G N 0.604 109.034 108.800 -0.617 0.000 2.565 194 G HA2 -0.356 3.589 3.960 -0.026 0.000 0.295 194 G HA3 -0.356 3.589 3.960 -0.026 0.000 0.295 194 G C 0.985 175.827 174.900 -0.097 0.000 1.165 194 G CA 1.063 46.084 45.100 -0.132 0.000 0.977 194 G HN 1.140 nan 8.290 nan 0.000 0.546 195 E N 0.926 121.084 120.200 -0.070 0.000 2.208 195 E HA 0.272 4.606 4.350 -0.026 0.000 0.193 195 E C 2.452 179.009 176.600 -0.072 0.000 0.988 195 E CA 1.257 57.622 56.400 -0.058 0.000 0.828 195 E CB -0.326 29.344 29.700 -0.049 0.000 0.763 195 E HN 0.902 nan 8.360 nan 0.000 0.478 196 A N 0.863 123.623 122.820 -0.100 0.000 2.327 196 A HA 0.123 4.427 4.320 -0.026 0.000 0.228 196 A C 0.692 178.198 177.584 -0.130 0.000 1.275 196 A CA 0.121 52.102 52.037 -0.094 0.000 0.875 196 A CB -0.263 18.693 19.000 -0.072 0.000 0.925 196 A HN 0.269 nan 8.150 nan 0.000 0.493 197 S N -1.131 114.475 115.700 -0.157 0.000 2.669 197 S HA 0.424 4.879 4.470 -0.026 0.000 0.270 197 S C 0.396 174.984 174.600 -0.020 0.000 1.225 197 S CA -0.006 58.111 58.200 -0.138 0.000 0.991 197 S CB 1.495 64.641 63.200 -0.091 0.000 0.987 197 S HN 0.321 nan 8.310 nan 0.000 0.552 198 D N -0.275 120.144 120.400 0.032 0.000 2.541 198 D HA 0.223 4.848 4.640 -0.026 0.000 0.261 198 D C 0.733 177.102 176.300 0.115 0.000 1.415 198 D CA 0.279 54.312 54.000 0.055 0.000 1.059 198 D CB -0.247 40.577 40.800 0.041 0.000 0.971 198 D HN 0.520 nan 8.370 nan 0.000 0.308 199 L N 0.772 122.079 121.223 0.140 0.000 3.017 199 L HA 0.320 4.645 4.340 -0.026 0.000 0.255 199 L C 0.617 177.607 176.870 0.201 0.000 1.247 199 L CA 0.034 55.012 54.840 0.230 0.000 1.038 199 L CB 0.487 42.652 42.059 0.177 0.000 1.380 199 L HN 0.011 nan 8.230 nan 0.000 0.548 200 E N 0.419 120.704 120.200 0.142 0.000 2.435 200 E HA -0.096 4.239 4.350 -0.026 0.000 0.195 200 E C 2.110 178.733 176.600 0.038 0.000 1.029 200 E CA 0.223 56.673 56.400 0.084 0.000 0.865 200 E CB 0.083 29.820 29.700 0.061 0.000 0.833 200 E HN 0.400 nan 8.360 nan 0.000 0.510 201 R N -0.061 120.439 120.500 -0.001 0.000 2.148 201 R HA -0.099 4.226 4.340 -0.026 0.000 0.223 201 R C 0.906 177.067 176.300 -0.233 0.000 1.088 201 R CA 1.186 57.191 56.100 -0.159 0.000 0.985 201 R CB -0.421 29.701 30.300 -0.298 0.000 0.880 201 R HN 0.262 nan 8.270 nan 0.000 0.451 202 Y N 1.562 121.873 120.300 0.018 0.000 2.500 202 Y HA 0.100 4.635 4.550 -0.026 0.000 0.270 202 Y C 1.922 177.827 175.900 0.008 0.000 1.134 202 Y CA 0.967 59.074 58.100 0.012 0.000 1.293 202 Y CB 0.667 39.133 38.460 0.011 0.000 1.063 202 Y HN 0.329 nan 8.280 nan 0.000 0.534 203 T N -4.290 110.343 114.554 0.132 0.000 3.359 203 T HA 0.168 4.503 4.350 -0.026 0.000 0.160 203 T C 0.868 175.584 174.700 0.027 0.000 0.924 203 T CA -0.279 61.867 62.100 0.078 0.000 0.951 203 T CB -0.388 68.529 68.868 0.080 0.000 1.404 203 T HN -0.020 nan 8.240 nan 0.000 0.309 204 L N 2.537 123.764 121.223 0.008 0.000 2.672 204 L HA 0.416 4.740 4.340 -0.026 0.000 0.236 204 L C 2.031 178.842 176.870 -0.100 0.000 1.186 204 L CA 0.107 54.927 54.840 -0.034 0.000 0.977 204 L CB -1.350 40.690 42.059 -0.030 0.000 1.203 204 L HN 0.900 nan 8.230 nan 0.000 0.448 205 G N 1.630 110.377 108.800 -0.090 0.000 2.699 205 G HA2 -0.496 3.448 3.960 -0.026 0.000 0.347 205 G HA3 -0.496 3.448 3.960 -0.026 0.000 0.347 205 G C 1.063 175.745 174.900 -0.364 0.000 1.225 205 G CA 1.082 46.101 45.100 -0.135 0.000 0.973 205 G HN 0.553 nan 8.290 nan 0.000 0.551 206 S N 0.523 115.996 115.700 -0.378 0.000 2.671 206 S HA 0.217 4.672 4.470 -0.026 0.000 0.220 206 S C 0.853 175.052 174.600 -0.670 0.000 0.951 206 S CA 0.924 58.729 58.200 -0.658 0.000 0.932 206 S CB 0.137 63.225 63.200 -0.187 0.000 0.777 206 S HN 0.715 nan 8.310 nan 0.000 0.508 207 N N 1.713 120.131 118.700 -0.470 0.000 3.083 207 N HA 0.227 4.951 4.740 -0.026 0.000 0.260 207 N C -1.405 173.970 175.510 -0.225 0.000 1.163 207 N CA -0.638 52.282 53.050 -0.217 0.000 1.060 207 N CB -0.467 37.969 38.487 -0.084 0.000 1.345 207 N HN 0.260 nan 8.380 nan 0.000 0.515 208 Y N -0.021 120.240 120.300 -0.065 0.000 2.336 208 Y HA 0.117 4.651 4.550 -0.026 0.000 0.331 208 Y C 1.168 176.931 175.900 -0.229 0.000 1.211 208 Y CA -0.485 57.455 58.100 -0.265 0.000 1.346 208 Y CB 0.534 38.592 38.460 -0.670 0.000 1.271 208 Y HN 0.282 nan 8.280 nan 0.000 0.538 209 D N 2.012 122.413 120.400 0.002 0.000 2.558 209 D HA 0.017 4.641 4.640 -0.026 0.000 0.221 209 D C 0.132 176.448 176.300 0.026 0.000 1.143 209 D CA 0.104 54.127 54.000 0.039 0.000 1.010 209 D CB -0.395 40.440 40.800 0.058 0.000 1.068 209 D HN 0.524 nan 8.370 nan 0.000 0.511 210 Y N 0.557 120.912 120.300 0.091 0.000 2.352 210 Y HA -0.117 4.418 4.550 -0.025 0.000 0.292 210 Y C 1.985 177.873 175.900 -0.019 0.000 1.136 210 Y CA 0.737 58.844 58.100 0.011 0.000 1.227 210 Y CB 0.183 38.554 38.460 -0.147 0.000 0.991 210 Y HN 0.267 nan 8.280 nan 0.000 0.545 211 D N -0.797 119.695 120.400 0.152 0.000 2.149 211 D HA -0.150 4.474 4.640 -0.026 0.000 0.201 211 D C 2.344 178.701 176.300 0.095 0.000 0.972 211 D CA 1.026 55.081 54.000 0.092 0.000 0.835 211 D CB -0.559 40.289 40.800 0.080 0.000 0.966 211 D HN 0.241 nan 8.370 nan 0.000 0.476 212 V N 0.609 120.589 119.914 0.110 0.000 2.515 212 V HA -0.171 3.934 4.120 -0.026 0.000 0.250 212 V C 2.323 178.552 176.094 0.224 0.000 1.058 212 V CA 1.049 63.428 62.300 0.133 0.000 1.064 212 V CB -0.034 31.872 31.823 0.138 0.000 0.675 212 V HN -0.019 nan 8.190 nan 0.000 0.461 213 V N -0.142 119.885 119.914 0.189 0.000 2.307 213 V HA -0.198 3.907 4.120 -0.026 0.000 0.245 213 V C 2.641 178.841 176.094 0.177 0.000 1.045 213 V CA 2.362 64.763 62.300 0.169 0.000 1.024 213 V CB -0.743 31.145 31.823 0.109 0.000 0.651 213 V HN 0.606 nan 8.190 nan 0.000 0.449 214 S N -0.216 115.599 115.700 0.192 0.000 2.402 214 S HA -0.272 4.182 4.470 -0.026 0.000 0.233 214 S C 2.094 176.760 174.600 0.110 0.000 1.030 214 S CA 1.886 60.185 58.200 0.166 0.000 1.003 214 S CB -0.406 62.861 63.200 0.112 0.000 0.813 214 S HN 0.492 nan 8.310 nan 0.000 0.477 215 R N 0.693 121.247 120.500 0.090 0.000 2.066 215 R HA -0.041 4.283 4.340 -0.026 0.000 0.232 215 R C 1.760 178.063 176.300 0.006 0.000 1.131 215 R CA 1.566 57.676 56.100 0.017 0.000 0.955 215 R CB -1.037 29.237 30.300 -0.044 0.000 0.851 215 R HN 0.456 nan 8.270 nan 0.000 0.432 216 Y N 0.454 120.760 120.300 0.009 0.000 2.097 216 Y HA -0.191 4.344 4.550 -0.026 0.000 0.282 216 Y C 2.137 178.052 175.900 0.026 0.000 1.152 216 Y CA 1.957 60.060 58.100 0.006 0.000 1.136 216 Y CB -0.367 38.081 38.460 -0.019 0.000 0.975 216 Y HN -0.003 nan 8.280 nan 0.000 0.498 217 L N -0.701 120.632 121.223 0.183 0.000 2.042 217 L HA -0.287 4.037 4.340 -0.026 0.000 0.210 217 L C 2.284 179.267 176.870 0.188 0.000 1.076 217 L CA 1.341 56.273 54.840 0.153 0.000 0.749 217 L CB -0.753 41.320 42.059 0.024 0.000 0.893 217 L HN 0.294 nan 8.230 nan 0.000 0.432 218 L N -0.944 120.355 121.223 0.127 0.000 2.056 218 L HA -0.164 4.160 4.340 -0.026 0.000 0.207 218 L C 2.770 179.687 176.870 0.079 0.000 1.078 218 L CA 0.923 55.824 54.840 0.101 0.000 0.749 218 L CB -0.536 41.556 42.059 0.054 0.000 0.901 218 L HN 0.263 nan 8.230 nan 0.000 0.433 219 E N 0.515 120.747 120.200 0.053 0.000 2.058 219 E HA -0.191 4.143 4.350 -0.026 0.000 0.194 219 E C 1.913 178.549 176.600 0.060 0.000 0.997 219 E CA 1.253 57.670 56.400 0.028 0.000 0.801 219 E CB -0.228 29.463 29.700 -0.016 0.000 0.746 219 E HN 0.485 nan 8.360 nan 0.000 0.450 220 L N 0.230 121.515 121.223 0.104 0.000 2.682 220 L HA 0.137 4.461 4.340 -0.026 0.000 0.240 220 L C 1.202 178.141 176.870 0.114 0.000 1.178 220 L CA 0.301 55.206 54.840 0.108 0.000 0.970 220 L CB -0.458 41.685 42.059 0.140 0.000 1.179 220 L HN 0.215 nan 8.230 nan 0.000 0.435 221 G N -1.343 107.525 108.800 0.113 0.000 2.168 221 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.263 221 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.263 221 G C 0.122 175.141 174.900 0.198 0.000 0.977 221 G CA 0.145 45.309 45.100 0.108 0.000 0.659 221 G HN 0.367 nan 8.290 nan 0.000 0.533 222 W N 0.935 122.265 121.300 0.050 0.000 2.537 222 W HA 0.783 5.427 4.660 -0.027 0.000 0.591 222 W C 0.800 177.373 176.519 0.090 0.000 1.460 222 W CA 0.143 57.533 57.345 0.074 0.000 1.308 222 W CB 1.033 30.538 29.460 0.075 0.000 3.071 222 W HN 0.815 nan 8.180 nan 0.000 0.738 223 S N -1.434 114.404 115.700 0.231 0.000 2.611 223 S HA 0.188 4.643 4.470 -0.026 0.000 0.268 223 S C -0.021 174.539 174.600 -0.067 0.000 1.156 223 S CA -0.516 57.742 58.200 0.097 0.000 0.817 223 S CB 1.664 64.964 63.200 0.166 0.000 1.122 223 S HN 0.493 nan 8.310 nan 0.000 0.466 224 Y N 1.156 121.410 120.300 -0.076 0.000 2.114 224 Y HA -0.057 4.478 4.550 -0.026 0.000 0.284 224 Y C 2.073 177.937 175.900 -0.060 0.000 1.143 224 Y CA 2.228 60.283 58.100 -0.075 0.000 1.135 224 Y CB -0.270 38.158 38.460 -0.053 0.000 0.980 224 Y HN 0.660 nan 8.280 nan 0.000 0.499 225 L N 0.509 121.803 121.223 0.118 0.000 2.083 225 L HA -0.040 4.285 4.340 -0.026 0.000 0.209 225 L C 2.367 179.261 176.870 0.040 0.000 1.083 225 L CA 2.312 57.199 54.840 0.078 0.000 0.752 225 L CB -1.366 40.788 42.059 0.159 0.000 0.899 225 L HN 0.335 nan 8.230 nan 0.000 0.433 226 G N -1.819 107.009 108.800 0.048 0.000 2.408 226 G HA2 -0.361 3.583 3.960 -0.026 0.000 0.217 226 G HA3 -0.361 3.583 3.960 -0.026 0.000 0.217 226 G C 1.568 176.410 174.900 -0.097 0.000 1.150 226 G CA 0.908 46.128 45.100 0.199 0.000 0.776 226 G HN 0.538 nan 8.290 nan 0.000 0.542 227 Y N 1.906 121.665 120.300 -0.901 0.000 2.163 227 Y HA 0.127 4.661 4.550 -0.026 0.000 0.288 227 Y C 2.859 178.489 175.900 -0.449 0.000 1.136 227 Y CA 1.309 58.770 58.100 -1.064 0.000 1.147 227 Y CB -0.371 37.401 38.460 -1.146 0.000 0.987 227 Y HN 0.226 nan 8.280 nan 0.000 0.509 228 A N -0.815 121.745 122.820 -0.435 0.000 1.930 228 A HA -0.131 4.174 4.320 -0.026 0.000 0.217 228 A C 2.365 179.837 177.584 -0.187 0.000 1.175 228 A CA 1.863 53.675 52.037 -0.375 0.000 0.627 228 A CB -1.011 17.766 19.000 -0.371 0.000 0.815 228 A HN 0.490 nan 8.150 nan 0.000 0.443 229 S N -1.729 113.958 115.700 -0.022 0.000 2.383 229 S HA -0.118 4.336 4.470 -0.026 0.000 0.227 229 S C 1.824 176.495 174.600 0.120 0.000 1.026 229 S CA 1.257 59.562 58.200 0.176 0.000 0.981 229 S CB -0.519 62.933 63.200 0.421 0.000 0.818 229 S HN 0.700 nan 8.310 nan 0.000 0.472 230 Y N 1.988 122.099 120.300 -0.315 0.000 2.224 230 Y HA -0.085 4.449 4.550 -0.026 0.000 0.289 230 Y C 1.749 177.423 175.900 -0.377 0.000 1.146 230 Y CA 0.960 58.576 58.100 -0.807 0.000 1.182 230 Y CB -0.379 37.665 38.460 -0.694 0.000 0.983 230 Y HN 0.086 nan 8.280 nan 0.000 0.524 231 L N 0.255 121.256 121.223 -0.370 0.000 2.027 231 L HA -0.128 4.197 4.340 -0.026 0.000 0.206 231 L C 1.010 177.785 176.870 -0.158 0.000 1.074 231 L CA 1.382 56.077 54.840 -0.242 0.000 0.745 231 L CB -1.046 40.840 42.059 -0.287 0.000 0.898 231 L HN 0.117 nan 8.230 nan 0.000 0.433 235 V N 1.693 121.147 119.914 -0.767 0.000 2.323 235 V HA -0.161 3.944 4.120 -0.026 0.000 0.244 235 V C 2.280 178.088 176.094 -0.476 0.000 1.041 235 V CA 1.960 63.683 62.300 -0.963 0.000 1.025 235 V CB -0.528 30.658 31.823 -1.061 0.000 0.656 235 V HN 0.202 nan 8.190 nan 0.000 0.451 236 L N 1.100 122.123 121.223 -0.333 0.000 2.042 236 L HA -0.180 4.145 4.340 -0.026 0.000 0.210 236 L C 2.205 178.976 176.870 -0.165 0.000 1.076 236 L CA 1.986 56.704 54.840 -0.202 0.000 0.749 236 L CB -1.034 40.939 42.059 -0.143 0.000 0.893 236 L HN 0.321 nan 8.230 nan 0.000 0.432 237 N N -1.074 117.531 118.700 -0.158 0.000 2.166 237 N HA -0.198 4.526 4.740 -0.026 0.000 0.186 237 N C 0.597 176.045 175.510 -0.103 0.000 1.019 237 N CA 1.080 54.062 53.050 -0.113 0.000 0.856 237 N CB -0.564 37.869 38.487 -0.090 0.000 0.993 237 N HN 0.570 nan 8.380 nan 0.000 0.426 241 T N -0.109 114.223 114.554 -0.371 0.000 3.206 241 T HA 0.182 4.516 4.350 -0.026 0.000 0.253 241 T C 0.125 174.580 174.700 -0.409 0.000 1.042 241 T CA -0.283 61.617 62.100 -0.333 0.000 0.931 241 T CB 0.144 68.848 68.868 -0.274 0.000 1.029 241 T HN -0.143 nan 8.240 nan 0.000 0.564 242 Q N 2.064 121.577 119.800 -0.479 0.000 2.340 242 Q HA 0.267 4.591 4.340 -0.026 0.000 0.259 242 Q C 1.123 176.977 176.000 -0.243 0.000 0.964 242 Q CA -0.355 55.200 55.803 -0.412 0.000 0.900 242 Q CB 2.073 30.479 28.738 -0.554 0.000 1.228 242 Q HN 0.681 nan 8.270 nan 0.000 0.449 243 K N 1.739 122.022 120.400 -0.195 0.000 2.147 243 K HA -0.171 4.133 4.320 -0.026 0.000 0.205 243 K C 0.557 176.998 176.600 -0.266 0.000 1.049 243 K CA 1.555 57.704 56.287 -0.229 0.000 0.936 243 K CB -0.063 32.282 32.500 -0.259 0.000 0.722 243 K HN 0.500 nan 8.250 nan 0.000 0.446 244 H N 0.424 119.444 119.070 -0.084 0.000 2.529 244 H HA 0.238 4.779 4.556 -0.026 0.000 0.277 244 H C 0.288 175.576 175.328 -0.067 0.000 0.999 244 H CA 0.281 56.297 56.048 -0.053 0.000 1.256 244 H CB 0.134 29.887 29.762 -0.015 0.000 1.402 244 H HN 0.083 nan 8.280 nan 0.000 0.566 245 I N 1.370 121.923 120.570 -0.029 0.000 2.396 245 I HA 0.100 4.254 4.170 -0.026 0.000 0.292 245 I C 0.484 176.539 176.117 -0.103 0.000 0.999 245 I CA -0.522 60.734 61.300 -0.073 0.000 1.310 245 I CB 1.285 39.197 38.000 -0.146 0.000 1.404 245 I HN 0.095 nan 8.210 nan 0.000 0.496 246 R N 5.518 125.962 120.500 -0.094 0.000 2.267 246 R HA 0.074 4.399 4.340 -0.026 0.000 0.319 246 R C 1.056 177.275 176.300 -0.135 0.000 1.067 246 R CA -0.162 55.869 56.100 -0.114 0.000 0.936 246 R CB 0.685 30.915 30.300 -0.116 0.000 1.006 246 R HN 0.593 nan 8.270 nan 0.000 0.452 247 K N 2.551 122.872 120.400 -0.132 0.000 2.148 247 K HA -0.123 4.181 4.320 -0.026 0.000 0.204 247 K C 0.504 177.033 176.600 -0.117 0.000 1.050 247 K CA 1.785 57.995 56.287 -0.129 0.000 0.942 247 K CB 0.254 32.683 32.500 -0.118 0.000 0.724 247 K HN 0.686 nan 8.250 nan 0.000 0.446 248 D N -0.393 119.931 120.400 -0.126 0.000 2.336 248 D HA -0.029 4.596 4.640 -0.026 0.000 0.228 248 D C 0.129 176.297 176.300 -0.220 0.000 1.120 248 D CA -0.007 53.922 54.000 -0.117 0.000 0.839 248 D CB 0.358 41.099 40.800 -0.099 0.000 0.932 248 D HN -0.013 nan 8.370 nan 0.000 0.509 249 R N 0.607 120.962 120.500 -0.242 0.000 2.688 249 R HA 0.336 4.660 4.340 -0.026 0.000 0.396 249 R C -0.375 175.810 176.300 -0.192 0.000 1.081 249 R CA -0.404 55.487 56.100 -0.349 0.000 1.093 249 R CB 0.359 30.412 30.300 -0.413 0.000 1.338 249 R HN 0.216 nan 8.270 nan 0.000 0.613 250 I N 1.561 122.055 120.570 -0.127 0.000 2.301 250 I HA 0.202 4.356 4.170 -0.026 0.000 0.292 250 I C 0.201 176.213 176.117 -0.175 0.000 1.046 250 I CA -0.650 60.560 61.300 -0.151 0.000 1.282 250 I CB 1.479 39.392 38.000 -0.144 0.000 1.409 250 I HN -0.308 nan 8.210 nan 0.000 0.484 251 V N 7.555 127.340 119.914 -0.215 0.000 2.472 251 V HA 0.348 4.452 4.120 -0.026 0.000 0.290 251 V C 0.145 176.097 176.094 -0.237 0.000 1.037 251 V CA -0.676 61.474 62.300 -0.250 0.000 0.908 251 V CB 1.998 33.672 31.823 -0.250 0.000 0.985 251 V HN 0.354 nan 8.190 nan 0.000 0.454 252 V N 3.566 123.332 119.914 -0.246 0.000 2.398 252 V HA 0.558 4.662 4.120 -0.026 0.000 0.286 252 V C 0.115 176.236 176.094 0.045 0.000 1.026 252 V CA -0.123 62.124 62.300 -0.089 0.000 0.868 252 V CB 1.781 33.593 31.823 -0.018 0.000 0.982 252 V HN 0.901 nan 8.190 nan 0.000 0.443 253 S N 3.231 118.969 115.700 0.064 0.000 2.500 253 S HA 0.884 5.338 4.470 -0.026 0.000 0.301 253 S C -0.243 174.463 174.600 0.177 0.000 1.092 253 S CA -0.078 58.230 58.200 0.180 0.000 1.030 253 S CB 1.598 64.915 63.200 0.196 0.000 1.031 253 S HN 1.141 nan 8.310 nan 0.000 0.483 254 G N 2.703 111.647 108.800 0.239 0.000 2.701 254 G HA2 0.608 4.552 3.960 -0.026 0.000 0.300 254 G HA3 0.608 4.552 3.960 -0.026 0.000 0.300 254 G C -1.888 173.178 174.900 0.277 0.000 1.410 254 G CA -0.582 44.619 45.100 0.169 0.000 1.014 254 G HN 0.611 nan 8.290 nan 0.000 0.509 255 F N 3.175 123.203 119.950 0.130 0.000 2.444 255 F HA 0.645 5.157 4.527 -0.025 0.000 0.342 255 F C 0.939 176.809 175.800 0.117 0.000 1.121 255 F CA 0.493 58.604 58.000 0.185 0.000 0.997 255 F CB 1.965 41.099 39.000 0.225 0.000 1.130 255 F HN 0.925 nan 8.300 nan 0.000 0.454 256 S N 3.820 119.070 115.700 -0.750 0.000 4.138 256 S HA -0.373 4.082 4.470 -0.026 0.000 0.574 256 S C 1.201 175.649 174.600 -0.253 0.000 1.895 256 S CA 1.776 59.642 58.200 -0.557 0.000 4.239 256 S CB -1.552 61.169 63.200 -0.799 0.000 0.264 256 S HN 1.206 nan 8.310 nan 0.000 0.489 257 L N 3.014 124.159 121.223 -0.131 0.000 2.127 257 L HA 0.160 4.484 4.340 -0.026 0.000 0.211 257 L C 2.445 179.282 176.870 -0.056 0.000 1.089 257 L CA 2.991 57.803 54.840 -0.046 0.000 0.757 257 L CB -1.378 40.656 42.059 -0.040 0.000 0.899 257 L HN 0.721 nan 8.230 nan 0.000 0.434 258 G N -1.601 107.180 108.800 -0.030 0.000 2.462 258 G HA2 -0.313 3.631 3.960 -0.026 0.000 0.220 258 G HA3 -0.313 3.631 3.960 -0.026 0.000 0.220 258 G C 1.461 176.320 174.900 -0.068 0.000 1.121 258 G CA 1.205 46.306 45.100 0.002 0.000 0.758 258 G HN 0.555 nan 8.290 nan 0.000 0.559 259 T N -1.285 113.149 114.554 -0.201 0.000 3.007 259 T HA 0.037 4.371 4.350 -0.026 0.000 0.270 259 T C 1.836 176.338 174.700 -0.331 0.000 1.107 259 T CA 1.368 63.240 62.100 -0.380 0.000 1.118 259 T CB -0.083 68.233 68.868 -0.921 0.000 0.889 259 T HN 0.490 nan 8.240 nan 0.000 0.506 260 E N 1.933 121.984 120.200 -0.248 0.000 2.015 260 E HA 0.040 4.374 4.350 -0.026 0.000 0.191 260 E C -1.262 175.292 176.600 -0.077 0.000 0.991 260 E CA 0.358 56.633 56.400 -0.208 0.000 0.802 260 E CB -0.953 28.687 29.700 -0.100 0.000 0.759 260 E HN 0.524 nan 8.360 nan 0.000 0.447 265 L N 2.241 123.500 121.223 0.061 0.000 2.079 265 L HA -0.012 4.312 4.340 -0.026 0.000 0.210 265 L C 2.476 179.411 176.870 0.108 0.000 1.081 265 L CA 2.855 57.748 54.840 0.089 0.000 0.752 265 L CB -1.191 40.927 42.059 0.097 0.000 0.896 265 L HN 0.540 nan 8.230 nan 0.000 0.433 266 G N -2.037 106.861 108.800 0.163 0.000 2.408 266 G HA2 -0.210 3.734 3.960 -0.026 0.000 0.217 266 G HA3 -0.210 3.734 3.960 -0.026 0.000 0.217 266 G C 1.558 176.467 174.900 0.015 0.000 1.150 266 G CA 1.231 46.480 45.100 0.249 0.000 0.776 266 G HN 0.396 nan 8.290 nan 0.000 0.542 267 T N 1.332 115.816 114.554 -0.117 0.000 2.812 267 T HA 0.044 4.378 4.350 -0.026 0.000 0.264 267 T C 2.386 176.984 174.700 -0.169 0.000 1.042 267 T CA 0.662 62.643 62.100 -0.198 0.000 1.140 267 T CB -0.144 68.555 68.868 -0.282 0.000 0.870 267 T HN 0.139 nan 8.240 nan 0.000 0.445 268 L N 0.309 121.450 121.223 -0.137 0.000 2.240 268 L HA 0.123 4.447 4.340 -0.026 0.000 0.211 268 L C 0.883 177.708 176.870 -0.075 0.000 1.106 268 L CA 0.695 55.451 54.840 -0.140 0.000 0.793 268 L CB -0.025 41.933 42.059 -0.168 0.000 0.927 268 L HN 0.190 nan 8.230 nan 0.000 0.446 269 D N -0.138 120.249 120.400 -0.020 0.000 2.453 269 D HA 0.107 4.732 4.640 -0.026 0.000 0.238 269 D C 0.787 177.103 176.300 0.027 0.000 1.088 269 D CA -0.073 53.929 54.000 0.003 0.000 0.854 269 D CB 1.652 42.464 40.800 0.020 0.000 1.076 269 D HN -0.002 nan 8.370 nan 0.000 0.533 270 T N -0.431 114.124 114.554 0.002 0.000 3.129 270 T HA 0.039 4.373 4.350 -0.026 0.000 0.251 270 T C 1.216 175.930 174.700 0.024 0.000 1.117 270 T CA -0.003 62.108 62.100 0.018 0.000 1.034 270 T CB 0.111 68.970 68.868 -0.015 0.000 0.968 270 T HN 0.088 nan 8.240 nan 0.000 0.526 271 S N 0.724 116.429 115.700 0.010 0.000 2.575 271 S HA 0.364 4.818 4.470 -0.026 0.000 0.215 271 S C 0.679 175.271 174.600 -0.014 0.000 0.966 271 S CA -0.458 57.742 58.200 -0.000 0.000 0.911 271 S CB -0.230 62.959 63.200 -0.018 0.000 0.780 271 S HN 0.556 nan 8.310 nan 0.000 0.514 272 I N 2.178 122.726 120.570 -0.036 0.000 2.598 272 I HA -0.046 4.108 4.170 -0.026 0.000 0.284 272 I C 1.356 177.378 176.117 -0.159 0.000 1.140 272 I CA 0.062 61.268 61.300 -0.157 0.000 1.420 272 I CB 0.390 38.214 38.000 -0.294 0.000 1.387 272 I HN 0.180 nan 8.210 nan 0.000 0.553 273 Y N 7.323 127.465 120.300 -0.263 0.000 2.184 273 Y HA 0.089 4.624 4.550 -0.025 0.000 0.290 273 Y C 1.019 176.807 175.900 -0.187 0.000 1.129 273 Y CA 1.289 59.276 58.100 -0.189 0.000 1.144 273 Y CB 0.266 38.622 38.460 -0.173 0.000 0.995 273 Y HN 0.630 nan 8.280 nan 0.000 0.513 274 A N -1.783 120.821 122.820 -0.360 0.000 2.552 274 A HA 0.661 4.965 4.320 -0.026 0.000 0.288 274 A C -1.828 175.466 177.584 -0.483 0.000 1.193 274 A CA -0.593 51.288 52.037 -0.260 0.000 0.713 274 A CB 0.613 19.578 19.000 -0.057 0.000 1.305 274 A HN 0.121 nan 8.150 nan 0.000 0.424 275 F N -1.549 118.534 119.950 0.222 0.000 2.643 275 F HA 0.654 5.167 4.527 -0.025 0.000 0.314 275 F C -0.514 175.375 175.800 0.149 0.000 1.096 275 F CA -0.676 57.418 58.000 0.157 0.000 0.953 275 F CB 2.582 41.645 39.000 0.105 0.000 1.345 275 F HN 0.304 nan 8.300 nan 0.000 0.468 276 V N 1.644 121.755 119.914 0.328 0.000 2.532 276 V HA 0.191 4.296 4.120 -0.026 0.000 0.294 276 V C -1.666 174.566 176.094 0.229 0.000 1.036 276 V CA -0.770 61.648 62.300 0.196 0.000 0.876 276 V CB 1.578 33.566 31.823 0.275 0.000 1.012 276 V HN 0.653 nan 8.190 nan 0.000 0.432 277 Y N 4.245 124.547 120.300 0.003 0.000 2.880 277 Y HA 0.405 4.940 4.550 -0.026 0.000 0.329 277 Y C 0.744 176.636 175.900 -0.013 0.000 1.156 277 Y CA -0.377 57.719 58.100 -0.008 0.000 1.348 277 Y CB 0.611 39.023 38.460 -0.081 0.000 1.280 277 Y HN 0.737 nan 8.280 nan 0.000 0.516 278 N N 3.816 122.551 118.700 0.058 0.000 2.968 278 N HA 0.125 4.850 4.740 -0.026 0.000 0.271 278 N C -1.503 174.043 175.510 0.059 0.000 1.174 278 N CA 0.097 53.196 53.050 0.081 0.000 1.096 278 N CB -0.032 38.559 38.487 0.174 0.000 1.403 278 N HN 0.569 nan 8.380 nan 0.000 0.522 279 D N 0.732 121.162 120.400 0.049 0.000 2.742 279 D HA 0.086 4.710 4.640 -0.026 0.000 0.262 279 D C -1.149 175.289 176.300 0.231 0.000 1.240 279 D CA -0.663 53.372 54.000 0.058 0.000 0.752 279 D CB 0.518 41.177 40.800 -0.235 0.000 1.290 279 D HN 0.112 nan 8.370 nan 0.000 0.420 280 F N 1.020 121.085 119.950 0.190 0.000 2.429 280 F HA 0.538 5.049 4.527 -0.027 0.000 0.348 280 F C -0.188 175.800 175.800 0.314 0.000 1.109 280 F CA -1.024 57.109 58.000 0.221 0.000 1.232 280 F CB 0.290 39.430 39.000 0.234 0.000 1.157 280 F HN 0.132 nan 8.300 nan 0.000 0.564 281 L N 5.720 127.068 121.223 0.208 0.000 2.410 281 L HA 0.286 4.611 4.340 -0.026 0.000 0.273 281 L C -0.604 176.357 176.870 0.152 0.000 1.144 281 L CA -0.045 54.849 54.840 0.089 0.000 0.863 281 L CB 0.316 42.335 42.059 -0.066 0.000 1.140 281 L HN 0.981 nan 8.230 nan 0.000 0.463 282 C N 5.761 125.146 119.300 0.142 0.000 2.441 282 C HA 0.379 4.824 4.460 -0.026 0.000 0.318 282 C C -0.112 174.932 174.990 0.091 0.000 1.222 282 C CA -0.773 58.343 59.018 0.163 0.000 1.474 282 C CB 1.277 29.026 27.740 0.014 0.000 2.125 282 C HN 0.813 nan 8.230 nan 0.000 0.479 283 Q N 3.263 123.108 119.800 0.076 0.000 2.553 283 Q HA 0.127 4.452 4.340 -0.026 0.000 0.221 283 Q C 1.436 177.359 176.000 -0.129 0.000 1.219 283 Q CA 0.367 56.159 55.803 -0.019 0.000 0.955 283 Q CB 1.107 29.846 28.738 0.001 0.000 1.399 283 Q HN 1.036 nan 8.270 nan 0.000 0.551 284 T N -0.365 114.040 114.554 -0.248 0.000 2.881 284 T HA -0.249 4.085 4.350 -0.026 0.000 0.270 284 T C 1.394 175.808 174.700 -0.477 0.000 1.068 284 T CA 1.495 63.434 62.100 -0.268 0.000 1.131 284 T CB 0.120 68.839 68.868 -0.249 0.000 0.871 284 T HN 0.566 nan 8.240 nan 0.000 0.479 285 Q N 1.193 120.518 119.800 -0.791 0.000 2.016 285 Q HA -0.147 4.177 4.340 -0.026 0.000 0.200 285 Q C 2.467 178.036 176.000 -0.719 0.000 0.978 285 Q CA 1.589 56.589 55.803 -1.337 0.000 0.833 285 Q CB -0.245 27.813 28.738 -1.134 0.000 0.895 285 Q HN 0.741 nan 8.270 nan 0.000 0.427 286 E N 0.255 120.205 120.200 -0.416 0.000 2.118 286 E HA -0.266 4.068 4.350 -0.026 0.000 0.195 286 E C 2.154 178.602 176.600 -0.254 0.000 0.992 286 E CA 1.024 57.277 56.400 -0.245 0.000 0.804 286 E CB -0.052 29.583 29.700 -0.108 0.000 0.741 286 E HN 0.278 nan 8.360 nan 0.000 0.458 287 R N 0.009 120.313 120.500 -0.326 0.000 2.081 287 R HA -0.135 4.189 4.340 -0.026 0.000 0.235 287 R C 2.207 178.200 176.300 -0.512 0.000 1.131 287 R CA 1.396 57.197 56.100 -0.497 0.000 0.960 287 R CB -0.291 29.646 30.300 -0.606 0.000 0.856 287 R HN 0.185 nan 8.270 nan 0.000 0.436 288 A N 0.714 123.216 122.820 -0.530 0.000 2.015 288 A HA -0.142 4.162 4.320 -0.026 0.000 0.219 288 A C 1.791 179.192 177.584 -0.306 0.000 1.163 288 A CA 1.447 53.141 52.037 -0.573 0.000 0.646 288 A CB -0.276 18.341 19.000 -0.637 0.000 0.806 288 A HN 0.522 nan 8.150 nan 0.000 0.448 289 E N -0.200 119.840 120.200 -0.267 0.000 2.158 289 E HA 0.021 4.355 4.350 -0.026 0.000 0.191 289 E C 1.003 177.680 176.600 0.128 0.000 0.982 289 E CA 0.840 57.188 56.400 -0.087 0.000 0.823 289 E CB -0.206 29.355 29.700 -0.231 0.000 0.766 289 E HN 0.631 nan 8.360 nan 0.000 0.468 295 D N -0.551 119.923 120.400 0.123 0.000 2.539 295 D HA 0.195 4.819 4.640 -0.026 0.000 0.276 295 D C 1.010 177.426 176.300 0.193 0.000 1.206 295 D CA -0.627 53.441 54.000 0.113 0.000 1.081 295 D CB 0.830 41.682 40.800 0.087 0.000 1.142 295 D HN 0.539 nan 8.370 nan 0.000 0.595 296 K N -0.887 119.602 120.400 0.150 0.000 2.173 296 K HA -0.182 4.122 4.320 -0.026 0.000 0.207 296 K C 0.412 177.199 176.600 0.311 0.000 1.046 296 K CA 1.384 57.793 56.287 0.204 0.000 0.929 296 K CB -0.141 32.429 32.500 0.117 0.000 0.720 296 K HN 0.274 nan 8.250 nan 0.000 0.453 297 N N -0.446 118.370 118.700 0.192 0.000 2.276 297 N HA 0.098 4.823 4.740 -0.026 0.000 0.212 297 N C 0.360 175.883 175.510 0.023 0.000 1.127 297 N CA 0.801 53.912 53.050 0.102 0.000 0.834 297 N CB 0.993 39.512 38.487 0.054 0.000 1.014 297 N HN 0.416 nan 8.380 nan 0.000 0.491 298 G N 0.605 109.461 108.800 0.094 0.000 2.155 298 G HA2 -0.306 3.638 3.960 -0.026 0.000 0.257 298 G HA3 -0.306 3.638 3.960 -0.026 0.000 0.257 298 G C 0.073 174.940 174.900 -0.055 0.000 0.983 298 G CA -0.017 45.041 45.100 -0.069 0.000 0.676 298 G HN 0.180 nan 8.290 nan 0.000 0.528 299 R N -0.102 120.402 120.500 0.007 0.000 2.404 299 R HA 0.536 4.860 4.340 -0.026 0.000 0.291 299 R C 0.396 176.703 176.300 0.011 0.000 1.025 299 R CA -0.575 55.526 56.100 0.001 0.000 0.991 299 R CB 0.751 31.069 30.300 0.031 0.000 1.053 299 R HN 0.370 nan 8.270 nan 0.000 0.479 300 R N 2.624 123.122 120.500 -0.005 0.000 2.335 300 R HA 0.298 4.622 4.340 -0.026 0.000 0.302 300 R C -2.119 174.247 176.300 0.110 0.000 1.147 300 R CA -1.670 54.439 56.100 0.015 0.000 1.111 300 R CB 0.867 31.112 30.300 -0.092 0.000 1.122 300 R HN 0.305 nan 8.270 nan 0.000 0.557 301 P HA -0.032 nan 4.420 nan 0.000 0.271 301 P C -0.544 176.850 177.300 0.157 0.000 1.220 301 P CA -0.246 62.936 63.100 0.137 0.000 0.768 301 P CB 0.360 32.122 31.700 0.102 0.000 0.848 302 F N 5.479 125.477 119.950 0.079 0.000 2.563 302 F HA 0.083 4.595 4.527 -0.025 0.000 0.363 302 F C -0.865 174.956 175.800 0.035 0.000 1.123 302 F CA -1.327 56.715 58.000 0.070 0.000 1.307 302 F CB 0.064 39.113 39.000 0.082 0.000 1.115 302 F HN 0.425 nan 8.300 nan 0.000 0.592 303 P HA -0.198 nan 4.420 nan 0.000 0.217 303 P C -1.005 176.302 177.300 0.011 0.000 1.158 303 P CA 1.785 64.770 63.100 -0.191 0.000 0.887 303 P CB -0.105 31.370 31.700 -0.375 0.000 0.792 304 N N -3.183 115.603 118.700 0.143 0.000 2.647 304 N HA 0.283 5.007 4.740 -0.026 0.000 0.266 304 N C -0.758 174.906 175.510 0.257 0.000 1.373 304 N CA -0.883 52.241 53.050 0.124 0.000 0.807 304 N CB 0.498 38.870 38.487 -0.192 0.000 1.513 304 N HN -0.095 nan 8.380 nan 0.000 0.505 305 S N -0.767 115.075 115.700 0.237 0.000 2.634 305 S HA 0.233 4.688 4.470 -0.026 0.000 0.261 305 S C 1.618 176.305 174.600 0.144 0.000 1.271 305 S CA -0.525 57.779 58.200 0.175 0.000 0.985 305 S CB -0.151 63.127 63.200 0.129 0.000 0.968 305 S HN 0.733 nan 8.310 nan 0.000 0.568 306 I N -1.668 118.929 120.570 0.045 0.000 2.657 306 I HA -0.135 4.020 4.170 -0.026 0.000 0.261 306 I C 2.416 178.517 176.117 -0.026 0.000 1.212 306 I CA 1.430 62.729 61.300 -0.002 0.000 1.453 306 I CB -0.526 37.463 38.000 -0.018 0.000 1.092 306 I HN 0.796 nan 8.210 nan 0.000 0.452 307 R N 1.484 121.920 120.500 -0.106 0.000 2.133 307 R HA -0.202 4.122 4.340 -0.026 0.000 0.247 307 R C 1.437 177.531 176.300 -0.344 0.000 1.151 307 R CA 1.886 57.750 56.100 -0.393 0.000 0.971 307 R CB -0.499 29.388 30.300 -0.690 0.000 0.866 307 R HN 0.596 nan 8.270 nan 0.000 0.447 308 H N -0.236 118.786 119.070 -0.080 0.000 2.568 308 H HA 0.091 4.632 4.556 -0.025 0.000 0.302 308 H C -0.542 174.736 175.328 -0.084 0.000 1.065 308 H CA -0.340 55.684 56.048 -0.039 0.000 1.140 308 H CB 0.213 29.979 29.762 0.008 0.000 1.474 308 H HN 0.073 nan 8.280 nan 0.000 0.545 309 L N 1.937 123.162 121.223 0.004 0.000 2.259 309 L HA 0.312 4.636 4.340 -0.026 0.000 0.288 309 L C -0.820 176.027 176.870 -0.038 0.000 1.051 309 L CA -0.615 54.183 54.840 -0.071 0.000 0.824 309 L CB 0.269 42.285 42.059 -0.070 0.000 1.206 309 L HN -0.034 nan 8.230 nan 0.000 0.429 310 I N 7.784 128.304 120.570 -0.084 0.000 2.428 310 I HA 0.387 4.541 4.170 -0.026 0.000 0.279 310 I C -2.041 174.088 176.117 0.022 0.000 1.040 310 I CA -1.887 59.446 61.300 0.056 0.000 1.171 310 I CB 0.851 38.991 38.000 0.235 0.000 1.312 310 I HN 0.481 nan 8.210 nan 0.000 0.470 311 P HA 0.027 nan 4.420 nan 0.000 0.261 311 P C -0.084 177.225 177.300 0.015 0.000 1.173 311 P CA 0.561 63.659 63.100 -0.003 0.000 0.760 311 P CB 0.331 32.045 31.700 0.024 0.000 0.783 312 D N 0.131 120.524 120.400 -0.012 0.000 3.076 312 D HA -0.231 4.393 4.640 -0.026 0.000 0.218 312 D C 0.576 176.844 176.300 -0.053 0.000 1.156 312 D CA 0.655 54.645 54.000 -0.016 0.000 0.921 312 D CB -1.789 38.999 40.800 -0.020 0.000 1.113 312 D HN 0.365 nan 8.370 nan 0.000 0.418 313 F N -0.028 119.802 119.950 -0.201 0.000 2.075 313 F HA -0.141 4.370 4.527 -0.028 0.000 0.297 313 F C 2.000 177.711 175.800 -0.148 0.000 1.113 313 F CA 1.650 59.528 58.000 -0.205 0.000 1.218 313 F CB -0.105 38.740 39.000 -0.258 0.000 0.984 313 F HN 0.060 nan 8.300 nan 0.000 0.472 314 W N 1.021 122.457 121.300 0.226 0.000 2.525 314 W HA -0.030 4.619 4.660 -0.018 0.000 0.259 314 W C 2.029 178.539 176.519 -0.015 0.000 1.253 314 W CA 0.551 57.971 57.345 0.125 0.000 1.262 314 W CB -1.155 28.384 29.460 0.132 0.000 1.122 314 W HN 0.138 nan 8.180 nan 0.000 0.607 315 K N 0.015 120.482 120.400 0.113 0.000 2.211 315 K HA -0.111 4.193 4.320 -0.026 0.000 0.203 315 K C 1.516 178.082 176.600 -0.055 0.000 1.050 315 K CA 0.973 57.277 56.287 0.029 0.000 0.945 315 K CB 0.048 32.549 32.500 0.002 0.000 0.732 315 K HN 0.106 nan 8.250 nan 0.000 0.451 316 N N -0.339 118.197 118.700 -0.273 0.000 2.428 316 N HA 0.065 4.790 4.740 -0.026 0.000 0.181 316 N C 0.196 175.526 175.510 -0.299 0.000 1.028 316 N CA 0.770 53.555 53.050 -0.443 0.000 0.877 316 N CB 0.482 38.249 38.487 -1.199 0.000 1.064 316 N HN 0.019 nan 8.380 nan 0.000 0.434 317 F N -1.476 118.521 119.950 0.079 0.000 2.900 317 F HA 0.500 5.011 4.527 -0.027 0.000 0.321 317 F C -1.180 174.794 175.800 0.291 0.000 1.160 317 F CA -1.413 56.669 58.000 0.136 0.000 0.890 317 F CB 0.533 39.560 39.000 0.045 0.000 1.334 317 F HN -0.326 nan 8.300 nan 0.000 0.459 318 N N -0.219 118.861 118.700 0.633 0.000 2.577 318 N HA 0.435 5.160 4.740 -0.026 0.000 0.285 318 N C 0.250 176.082 175.510 0.537 0.000 1.309 318 N CA -0.625 52.761 53.050 0.560 0.000 0.798 318 N CB 1.292 39.936 38.487 0.261 0.000 1.463 318 N HN 0.434 nan 8.380 nan 0.000 0.518 319 F N 1.373 121.537 119.950 0.356 0.000 2.095 319 F HA -0.002 4.511 4.527 -0.023 0.000 0.298 319 F C -0.432 175.409 175.800 0.068 0.000 1.104 319 F CA 0.857 58.978 58.000 0.200 0.000 1.232 319 F CB -2.254 36.849 39.000 0.171 0.000 0.987 319 F HN 0.449 nan 8.300 nan 0.000 0.475 320 P HA -0.123 nan 4.420 nan 0.000 0.219 320 P C 1.167 178.537 177.300 0.116 0.000 1.146 320 P CA 1.659 64.819 63.100 0.100 0.000 0.808 320 P CB -0.040 31.712 31.700 0.087 0.000 0.779 321 D N -0.656 119.874 120.400 0.217 0.000 2.084 321 D HA -0.086 4.538 4.640 -0.026 0.000 0.196 321 D C 2.047 178.457 176.300 0.184 0.000 0.985 321 D CA 1.095 55.290 54.000 0.325 0.000 0.826 321 D CB -0.581 40.478 40.800 0.431 0.000 0.978 321 D HN 0.206 nan 8.370 nan 0.000 0.456 322 I N 0.899 121.475 120.570 0.010 0.000 2.226 322 I HA -0.204 3.951 4.170 -0.026 0.000 0.245 322 I C 2.484 178.499 176.117 -0.171 0.000 1.100 322 I CA 0.597 61.773 61.300 -0.208 0.000 1.374 322 I CB -0.206 37.639 38.000 -0.259 0.000 1.057 322 I HN -0.140 nan 8.210 nan 0.000 0.413 323 V N 1.118 120.967 119.914 -0.109 0.000 2.515 323 V HA -0.244 3.861 4.120 -0.026 0.000 0.250 323 V C 2.692 178.753 176.094 -0.054 0.000 1.058 323 V CA 1.817 64.019 62.300 -0.164 0.000 1.064 323 V CB -0.941 30.718 31.823 -0.273 0.000 0.675 323 V HN 0.485 nan 8.190 nan 0.000 0.461 324 A N 0.139 122.959 122.820 0.001 0.000 1.930 324 A HA 0.001 4.305 4.320 -0.026 0.000 0.217 324 A C 2.300 179.969 177.584 0.142 0.000 1.175 324 A CA 1.600 53.677 52.037 0.065 0.000 0.627 324 A CB -0.576 18.340 19.000 -0.139 0.000 0.815 324 A HN 0.566 nan 8.150 nan 0.000 0.443 325 A N -0.613 122.216 122.820 0.015 0.000 2.239 325 A HA 0.228 4.532 4.320 -0.026 0.000 0.209 325 A C 1.747 179.221 177.584 -0.185 0.000 1.171 325 A CA 0.689 52.594 52.037 -0.220 0.000 0.768 325 A CB -0.513 18.108 19.000 -0.631 0.000 0.790 325 A HN 0.469 nan 8.150 nan 0.000 0.478 326 L N -0.712 120.425 121.223 -0.143 0.000 2.554 326 L HA 0.141 4.466 4.340 -0.026 0.000 0.226 326 L C 1.505 178.313 176.870 -0.104 0.000 1.137 326 L CA -0.084 54.664 54.840 -0.153 0.000 0.863 326 L CB -0.494 41.374 42.059 -0.319 0.000 0.985 326 L HN 0.399 nan 8.230 nan 0.000 0.451 327 A N 1.342 123.988 122.820 -0.290 0.000 2.466 327 A HA 0.175 4.480 4.320 -0.026 0.000 0.238 327 A C -1.364 176.075 177.584 -0.242 0.000 1.074 327 A CA -0.708 50.887 52.037 -0.737 0.000 0.774 327 A CB -0.282 18.015 19.000 -1.172 0.000 1.015 327 A HN 0.027 nan 8.150 nan 0.000 0.498 328 P HA 0.031 nan 4.420 nan 0.000 0.249 328 P C -0.099 177.192 177.300 -0.016 0.000 1.229 328 P CA 0.071 63.024 63.100 -0.246 0.000 0.788 328 P CB 0.065 31.701 31.700 -0.107 0.000 1.072 329 R N 1.774 122.291 120.500 0.028 0.000 2.473 329 R HA 0.132 4.456 4.340 -0.026 0.000 0.315 329 R C -2.038 174.439 176.300 0.295 0.000 0.972 329 R CA -1.486 54.679 56.100 0.109 0.000 1.047 329 R CB -0.862 29.552 30.300 0.190 0.000 0.932 329 R HN 0.160 nan 8.270 nan 0.000 0.411 330 P HA -0.120 nan 4.420 nan 0.000 0.263 330 P C -0.506 177.092 177.300 0.497 0.000 1.162 330 P CA 0.840 64.138 63.100 0.330 0.000 0.758 330 P CB 0.441 32.229 31.700 0.147 0.000 0.773 331 I N 3.198 123.974 120.570 0.344 0.000 2.722 331 I HA 0.474 4.628 4.170 -0.026 0.000 0.292 331 I C -1.444 174.435 176.117 -0.396 0.000 1.267 331 I CA -1.079 60.267 61.300 0.078 0.000 1.036 331 I CB 1.587 39.611 38.000 0.040 0.000 1.281 331 I HN 0.185 nan 8.210 nan 0.000 0.423 332 I N 7.672 127.821 120.570 -0.702 0.000 2.406 332 I HA 0.454 4.608 4.170 -0.026 0.000 0.290 332 I C -1.703 174.193 176.117 -0.369 0.000 0.999 332 I CA -0.707 60.094 61.300 -0.832 0.000 1.124 332 I CB 1.326 38.446 38.000 -1.467 0.000 1.289 332 I HN 0.431 nan 8.210 nan 0.000 0.441 333 L N 6.831 127.885 121.223 -0.281 0.000 2.287 333 L HA 0.439 4.763 4.340 -0.026 0.000 0.287 333 L C 1.144 177.962 176.870 -0.086 0.000 1.022 333 L CA -0.043 54.716 54.840 -0.134 0.000 0.814 333 L CB 1.602 43.547 42.059 -0.191 0.000 1.217 333 L HN 0.729 nan 8.230 nan 0.000 0.420 334 T N -2.293 112.220 114.554 -0.069 0.000 3.023 334 T HA 0.149 4.483 4.350 -0.026 0.000 0.249 334 T C 0.860 175.441 174.700 -0.200 0.000 1.050 334 T CA 0.175 62.209 62.100 -0.110 0.000 1.088 334 T CB 0.082 68.804 68.868 -0.243 0.000 0.946 334 T HN 0.505 nan 8.240 nan 0.000 0.480 335 E N 1.176 121.263 120.200 -0.189 0.000 2.501 335 E HA 0.443 4.777 4.350 -0.026 0.000 0.200 335 E C 1.258 177.806 176.600 -0.087 0.000 1.016 335 E CA -0.152 56.020 56.400 -0.380 0.000 0.921 335 E CB 0.461 29.992 29.700 -0.280 0.000 1.034 335 E HN 0.651 nan 8.360 nan 0.000 0.468 336 G N 0.914 109.664 108.800 -0.082 0.000 2.547 336 G HA2 -0.125 3.820 3.960 -0.026 0.000 0.271 336 G HA3 -0.125 3.820 3.960 -0.026 0.000 0.271 336 G C 0.420 175.379 174.900 0.098 0.000 1.209 336 G CA -0.389 44.627 45.100 -0.140 0.000 0.959 336 G HN 0.747 nan 8.290 nan 0.000 0.563 337 G N -2.663 106.238 108.800 0.169 0.000 2.350 337 G HA2 0.538 4.483 3.960 -0.026 0.000 0.276 337 G HA3 0.538 4.483 3.960 -0.026 0.000 0.276 337 G C -1.069 173.926 174.900 0.158 0.000 1.313 337 G CA 0.155 45.398 45.100 0.239 0.000 0.903 337 G HN 1.994 nan 8.290 nan 0.000 0.490 338 L N 1.088 122.367 121.223 0.094 0.000 2.397 338 L HA 0.453 4.777 4.340 -0.026 0.000 0.271 338 L C 1.195 178.104 176.870 0.065 0.000 1.148 338 L CA 0.091 54.951 54.840 0.034 0.000 0.825 338 L CB 0.712 42.767 42.059 -0.007 0.000 1.117 338 L HN 0.555 nan 8.230 nan 0.000 0.456 339 D N 2.897 123.333 120.400 0.060 0.000 2.403 339 D HA -0.133 4.492 4.640 -0.026 0.000 0.227 339 D C 1.630 177.945 176.300 0.024 0.000 0.995 339 D CA 0.629 54.668 54.000 0.066 0.000 0.928 339 D CB 0.214 41.039 40.800 0.042 0.000 0.887 339 D HN 0.572 nan 8.370 nan 0.000 0.529 340 R N 0.720 121.222 120.500 0.004 0.000 2.064 340 R HA -0.076 4.248 4.340 -0.026 0.000 0.221 340 R C 1.214 177.512 176.300 -0.003 0.000 1.136 340 R CA 0.725 56.816 56.100 -0.014 0.000 0.980 340 R CB 0.219 30.491 30.300 -0.048 0.000 0.876 340 R HN -0.114 nan 8.270 nan 0.000 0.437 341 D N 1.002 121.404 120.400 0.003 0.000 2.178 341 D HA -0.140 4.484 4.640 -0.026 0.000 0.201 341 D C 1.968 178.256 176.300 -0.020 0.000 0.980 341 D CA 0.997 55.002 54.000 0.008 0.000 0.842 341 D CB -0.001 40.818 40.800 0.032 0.000 0.948 341 D HN 0.296 nan 8.370 nan 0.000 0.472 342 L N 0.560 121.768 121.223 -0.026 0.000 2.095 342 L HA -0.089 4.235 4.340 -0.026 0.000 0.204 342 L C 1.868 178.702 176.870 -0.061 0.000 1.080 342 L CA 0.818 55.615 54.840 -0.070 0.000 0.759 342 L CB -0.166 41.846 42.059 -0.077 0.000 0.914 342 L HN -0.158 nan 8.230 nan 0.000 0.439 343 D N 0.252 120.639 120.400 -0.022 0.000 2.219 343 D HA -0.164 4.460 4.640 -0.026 0.000 0.205 343 D C 2.191 178.501 176.300 0.017 0.000 0.970 343 D CA 0.839 54.836 54.000 -0.005 0.000 0.851 343 D CB -0.046 40.761 40.800 0.011 0.000 0.943 343 D HN 0.250 nan 8.370 nan 0.000 0.488 344 L N 0.516 121.752 121.223 0.022 0.000 2.012 344 L HA -0.196 4.128 4.340 -0.026 0.000 0.210 344 L C 2.035 178.859 176.870 -0.076 0.000 1.073 344 L CA 1.223 56.094 54.840 0.053 0.000 0.748 344 L CB -0.069 42.026 42.059 0.059 0.000 0.891 344 L HN -0.105 nan 8.230 nan 0.000 0.431 345 V N -0.046 119.816 119.914 -0.086 0.000 2.548 345 V HA -0.181 3.923 4.120 -0.026 0.000 0.249 345 V C 2.637 178.716 176.094 -0.026 0.000 1.055 345 V CA 1.631 63.882 62.300 -0.082 0.000 1.065 345 V CB -0.733 31.009 31.823 -0.134 0.000 0.681 345 V HN 0.442 nan 8.190 nan 0.000 0.462 346 R N 0.340 120.806 120.500 -0.056 0.000 2.096 346 R HA -0.183 4.141 4.340 -0.026 0.000 0.235 346 R C 2.393 178.721 176.300 0.047 0.000 1.127 346 R CA 1.521 57.600 56.100 -0.036 0.000 0.968 346 R CB -0.277 29.996 30.300 -0.044 0.000 0.861 346 R HN 0.312 nan 8.270 nan 0.000 0.440 347 K N 0.940 121.379 120.400 0.066 0.000 2.103 347 K HA -0.011 4.294 4.320 -0.026 0.000 0.204 347 K C 1.825 178.513 176.600 0.147 0.000 1.052 347 K CA 1.439 57.800 56.287 0.124 0.000 0.945 347 K CB -0.235 32.386 32.500 0.202 0.000 0.722 347 K HN 0.125 nan 8.250 nan 0.000 0.443 348 A N -0.448 122.407 122.820 0.058 0.000 1.940 348 A HA -0.152 4.152 4.320 -0.026 0.000 0.219 348 A C 1.889 179.459 177.584 -0.022 0.000 1.176 348 A CA 1.521 53.573 52.037 0.025 0.000 0.631 348 A CB -0.832 18.077 19.000 -0.152 0.000 0.814 348 A HN 0.427 nan 8.150 nan 0.000 0.446 349 Y N -0.613 119.637 120.300 -0.084 0.000 2.395 349 Y HA 0.159 4.693 4.550 -0.027 0.000 0.293 349 Y C 2.730 178.570 175.900 -0.100 0.000 1.123 349 Y CA 0.357 58.404 58.100 -0.089 0.000 1.227 349 Y CB -0.316 38.114 38.460 -0.050 0.000 1.012 349 Y HN 0.326 nan 8.280 nan 0.000 0.552 350 A N -0.196 122.663 122.820 0.064 0.000 1.970 350 A HA -0.066 4.239 4.320 -0.026 0.000 0.216 350 A C 2.160 179.717 177.584 -0.044 0.000 1.170 350 A CA 1.045 53.093 52.037 0.018 0.000 0.645 350 A CB -0.829 18.192 19.000 0.034 0.000 0.816 350 A HN 0.429 nan 8.150 nan 0.000 0.447 351 I N 0.522 121.036 120.570 -0.094 0.000 2.226 351 I HA -0.214 3.940 4.170 -0.026 0.000 0.245 351 I C 2.221 178.183 176.117 -0.257 0.000 1.100 351 I CA 1.643 62.849 61.300 -0.158 0.000 1.374 351 I CB -0.149 37.743 38.000 -0.180 0.000 1.057 351 I HN 0.315 nan 8.210 nan 0.000 0.413 352 V N -1.093 118.587 119.914 -0.389 0.000 3.510 352 V HA 0.300 4.404 4.120 -0.026 0.000 0.270 352 V C 1.447 177.452 176.094 -0.149 0.000 1.201 352 V CA 0.642 62.751 62.300 -0.317 0.000 1.166 352 V CB -0.852 30.735 31.823 -0.393 0.000 0.825 352 V HN 0.617 nan 8.190 nan 0.000 0.484 353 G N 0.923 109.663 108.800 -0.101 0.000 2.159 353 G HA2 -0.237 3.707 3.960 -0.026 0.000 0.256 353 G HA3 -0.237 3.707 3.960 -0.026 0.000 0.256 353 G C 0.464 175.355 174.900 -0.015 0.000 0.977 353 G CA 0.667 45.741 45.100 -0.044 0.000 0.652 353 G HN 1.578 nan 8.290 nan 0.000 0.531 354 T N -2.067 112.484 114.554 -0.005 0.000 3.514 354 T HA 0.655 4.989 4.350 -0.026 0.000 0.259 354 T C -0.917 173.859 174.700 0.126 0.000 1.466 354 T CA -0.536 61.594 62.100 0.051 0.000 1.562 354 T CB 2.076 70.973 68.868 0.048 0.000 0.924 354 T HN 0.079 nan 8.240 nan 0.000 0.678 355 P HA 0.017 nan 4.420 nan 0.000 0.219 355 P C 0.605 177.938 177.300 0.056 0.000 1.150 355 P CA 0.914 64.067 63.100 0.088 0.000 0.814 355 P CB 0.221 31.946 31.700 0.042 0.000 0.787 356 D N -0.621 119.812 120.400 0.055 0.000 2.363 356 D HA -0.048 4.577 4.640 -0.026 0.000 0.226 356 D C 1.293 177.634 176.300 0.070 0.000 1.020 356 D CA 0.421 54.446 54.000 0.042 0.000 0.892 356 D CB -0.639 40.187 40.800 0.044 0.000 0.900 356 D HN 0.115 nan 8.370 nan 0.000 0.531 357 N N -0.109 118.657 118.700 0.111 0.000 2.457 357 N HA -0.042 4.683 4.740 -0.026 0.000 0.180 357 N C 0.391 175.914 175.510 0.020 0.000 1.050 357 N CA 0.097 53.245 53.050 0.162 0.000 0.906 357 N CB 0.551 39.212 38.487 0.290 0.000 0.968 357 N HN 0.085 nan 8.380 nan 0.000 0.445 358 V N 0.906 120.662 119.914 -0.263 0.000 2.481 358 V HA 0.352 4.457 4.120 -0.026 0.000 0.286 358 V C -0.462 175.458 176.094 -0.290 0.000 1.042 358 V CA -0.563 61.429 62.300 -0.512 0.000 0.928 358 V CB 1.424 32.726 31.823 -0.868 0.000 0.986 358 V HN -0.038 nan 8.190 nan 0.000 0.462 359 K N 6.033 126.229 120.400 -0.340 0.000 2.397 359 K HA 0.696 5.001 4.320 -0.026 0.000 0.253 359 K C -1.405 174.931 176.600 -0.439 0.000 0.932 359 K CA -0.317 55.745 56.287 -0.375 0.000 0.795 359 K CB 1.475 33.717 32.500 -0.430 0.000 1.159 359 K HN 0.654 nan 8.250 nan 0.000 0.424 360 I N 4.336 124.624 120.570 -0.470 0.000 2.582 360 I HA 0.419 4.574 4.170 -0.026 0.000 0.292 360 I C -1.201 174.619 176.117 -0.495 0.000 1.066 360 I CA -1.016 60.042 61.300 -0.403 0.000 1.053 360 I CB 1.631 39.442 38.000 -0.316 0.000 1.241 360 I HN 0.562 nan 8.210 nan 0.000 0.421 361 Y N 3.402 123.560 120.300 -0.237 0.000 2.524 361 Y HA 0.514 5.048 4.550 -0.026 0.000 0.347 361 Y C -0.112 175.647 175.900 -0.236 0.000 1.005 361 Y CA -0.744 57.255 58.100 -0.169 0.000 1.025 361 Y CB 1.825 40.196 38.460 -0.147 0.000 1.275 361 Y HN 0.419 nan 8.280 nan 0.000 0.460 362 H N 0.525 119.695 119.070 0.166 0.000 2.567 362 H HA 0.280 4.820 4.556 -0.026 0.000 0.345 362 H C -0.901 174.525 175.328 0.163 0.000 1.169 362 H CA -0.948 55.197 56.048 0.162 0.000 1.227 362 H CB 1.310 31.193 29.762 0.202 0.000 1.607 362 H HN 0.648 nan 8.280 nan 0.000 0.534 363 Y N 1.165 121.641 120.300 0.294 0.000 2.757 363 Y HA -0.154 4.380 4.550 -0.026 0.000 0.344 363 Y C 2.029 178.027 175.900 0.164 0.000 1.263 363 Y CA 0.362 58.579 58.100 0.195 0.000 1.493 363 Y CB 0.647 39.248 38.460 0.235 0.000 1.342 363 Y HN 0.540 nan 8.280 nan 0.000 0.627 364 K N 1.242 121.786 120.400 0.239 0.000 2.152 364 K HA -0.236 4.069 4.320 -0.026 0.000 0.206 364 K C 1.934 178.570 176.600 0.059 0.000 1.048 364 K CA 1.662 58.026 56.287 0.129 0.000 0.933 364 K CB -0.064 32.487 32.500 0.084 0.000 0.721 364 K HN 0.531 nan 8.250 nan 0.000 0.447 365 K N 0.328 120.730 120.400 0.004 0.000 2.147 365 K HA -0.111 4.194 4.320 -0.026 0.000 0.205 365 K C 0.233 176.553 176.600 -0.468 0.000 1.049 365 K CA 1.139 57.257 56.287 -0.282 0.000 0.936 365 K CB 0.128 32.358 32.500 -0.450 0.000 0.722 365 K HN 0.019 nan 8.250 nan 0.000 0.446 366 F N 0.343 120.339 119.950 0.078 0.000 2.928 366 F HA 0.165 4.678 4.527 -0.024 0.000 0.337 366 F C 1.354 177.153 175.800 -0.002 0.000 1.259 366 F CA -0.485 57.522 58.000 0.012 0.000 1.267 366 F CB 0.743 39.740 39.000 -0.004 0.000 0.986 366 F HN 0.012 nan 8.300 nan 0.000 0.507 367 S N -2.083 113.699 115.700 0.136 0.000 2.406 367 S HA -0.079 4.375 4.470 -0.026 0.000 0.224 367 S C 0.723 175.360 174.600 0.061 0.000 1.030 367 S CA 0.184 58.458 58.200 0.124 0.000 0.958 367 S CB -0.230 63.037 63.200 0.112 0.000 0.811 367 S HN 0.304 nan 8.310 nan 0.000 0.489 368 D N 3.387 123.808 120.400 0.034 0.000 2.417 368 D HA 0.234 4.858 4.640 -0.026 0.000 0.250 368 D C -1.694 174.611 176.300 0.009 0.000 1.166 368 D CA -2.054 51.957 54.000 0.018 0.000 0.881 368 D CB 1.214 42.016 40.800 0.004 0.000 1.164 368 D HN 0.005 nan 8.370 nan 0.000 0.467 369 P HA -0.119 nan 4.420 nan 0.000 0.218 369 P C 0.591 177.888 177.300 -0.005 0.000 1.148 369 P CA 0.861 63.954 63.100 -0.012 0.000 0.822 369 P CB 0.240 31.938 31.700 -0.003 0.000 0.784 370 D N -1.331 119.072 120.400 0.006 0.000 2.218 370 D HA -0.103 4.521 4.640 -0.026 0.000 0.204 370 D C 1.668 177.985 176.300 0.028 0.000 0.976 370 D CA 1.616 55.623 54.000 0.010 0.000 0.853 370 D CB -0.822 39.982 40.800 0.007 0.000 0.939 370 D HN 0.298 nan 8.370 nan 0.000 0.481 371 T N -2.254 112.333 114.554 0.054 0.000 3.148 371 T HA 0.123 4.458 4.350 -0.026 0.000 0.253 371 T C 0.912 175.717 174.700 0.175 0.000 1.134 371 T CA -0.119 62.066 62.100 0.142 0.000 1.051 371 T CB 0.405 69.378 68.868 0.176 0.000 0.959 371 T HN -0.019 nan 8.240 nan 0.000 0.525 372 R N 0.441 120.963 120.500 0.036 0.000 2.892 372 R HA 0.685 5.010 4.340 -0.026 0.000 0.265 372 R C -0.878 175.393 176.300 -0.047 0.000 1.025 372 R CA -1.105 54.959 56.100 -0.061 0.000 0.982 372 R CB 1.232 31.443 30.300 -0.149 0.000 1.185 372 R HN -0.014 nan 8.270 nan 0.000 0.484 373 K N 1.902 122.264 120.400 -0.064 0.000 2.507 373 K HA 0.298 4.602 4.320 -0.026 0.000 0.252 373 K C -1.029 175.548 176.600 -0.037 0.000 0.943 373 K CA -0.829 55.434 56.287 -0.040 0.000 0.808 373 K CB 1.792 34.270 32.500 -0.036 0.000 1.142 373 K HN 0.476 nan 8.250 nan 0.000 0.426 374 N N 2.116 120.802 118.700 -0.023 0.000 2.431 374 N HA 0.136 4.861 4.740 -0.026 0.000 0.265 374 N C -0.185 175.318 175.510 -0.011 0.000 1.184 374 N CA -0.009 53.031 53.050 -0.016 0.000 0.943 374 N CB 0.873 39.355 38.487 -0.008 0.000 1.080 374 N HN 0.376 nan 8.380 nan 0.000 0.477 375 V N -0.284 119.621 119.914 -0.015 0.000 2.808 375 V HA 0.395 4.499 4.120 -0.026 0.000 0.308 375 V C 0.702 176.780 176.094 -0.026 0.000 1.099 375 V CA -0.788 61.511 62.300 -0.001 0.000 0.920 375 V CB 2.478 34.307 31.823 0.010 0.000 1.014 375 V HN 0.324 nan 8.190 nan 0.000 0.425 376 E N 2.067 122.257 120.200 -0.016 0.000 2.158 376 E HA 0.083 4.418 4.350 -0.026 0.000 0.191 376 E C -0.592 175.778 176.600 -0.385 0.000 0.982 376 E CA 1.550 57.859 56.400 -0.151 0.000 0.823 376 E CB 0.071 29.738 29.700 -0.055 0.000 0.766 376 E HN 0.824 nan 8.360 nan 0.000 0.468 377 Y N -0.553 119.744 120.300 -0.006 0.000 2.492 377 Y HA 0.347 4.903 4.550 0.009 0.000 0.346 377 Y C 0.187 176.083 175.900 -0.007 0.000 0.997 377 Y CA -0.759 57.337 58.100 -0.007 0.000 1.025 377 Y CB 1.499 39.953 38.460 -0.009 0.000 1.263 377 Y HN -0.226 nan 8.280 nan 0.000 0.454 378 L N 5.355 126.659 121.223 0.136 0.000 2.452 378 L HA 0.323 4.647 4.340 -0.026 0.000 0.267 378 L C -1.944 174.982 176.870 0.092 0.000 1.188 378 L CA -1.719 53.172 54.840 0.086 0.000 0.821 378 L CB 0.501 42.608 42.059 0.081 0.000 1.102 378 L HN 0.414 nan 8.230 nan 0.000 0.470 379 P HA 0.179 nan 4.420 nan 0.000 0.276 379 P C -1.003 176.323 177.300 0.043 0.000 1.244 379 P CA -0.542 62.585 63.100 0.045 0.000 0.801 379 P CB 0.729 32.446 31.700 0.028 0.000 1.006 380 E N -0.227 119.996 120.200 0.038 0.000 2.342 380 E HA 0.402 4.736 4.350 -0.026 0.000 0.257 380 E C 0.637 177.254 176.600 0.028 0.000 1.150 380 E CA -0.429 55.997 56.400 0.043 0.000 0.926 380 E CB -0.006 29.726 29.700 0.053 0.000 1.074 380 E HN 0.744 nan 8.360 nan 0.000 0.449 381 G N 0.903 109.717 108.800 0.023 0.000 2.246 381 G HA2 -0.266 3.679 3.960 -0.026 0.000 0.273 381 G HA3 -0.266 3.679 3.960 -0.026 0.000 0.273 381 G C -0.089 174.815 174.900 0.008 0.000 1.055 381 G CA 0.061 45.167 45.100 0.010 0.000 0.851 381 G HN 0.221 nan 8.290 nan 0.000 0.500 382 L N 0.085 121.313 121.223 0.008 0.000 2.416 382 L HA 0.650 4.974 4.340 -0.026 0.000 0.262 382 L C 0.592 177.464 176.870 0.003 0.000 1.093 382 L CA -0.884 53.964 54.840 0.013 0.000 0.801 382 L CB 0.840 42.920 42.059 0.035 0.000 1.191 382 L HN 0.400 nan 8.230 nan 0.000 0.459 383 D N -0.700 119.709 120.400 0.016 0.000 2.384 383 D HA 0.219 4.844 4.640 -0.026 0.000 0.250 383 D C 0.731 177.053 176.300 0.036 0.000 1.029 383 D CA -0.855 53.156 54.000 0.018 0.000 0.990 383 D CB 1.040 41.856 40.800 0.027 0.000 1.175 383 D HN 0.378 nan 8.370 nan 0.000 0.532 384 R N 0.127 120.654 120.500 0.044 0.000 2.113 384 R HA -0.283 4.041 4.340 -0.026 0.000 0.244 384 R C 1.521 177.945 176.300 0.207 0.000 1.142 384 R CA 2.054 58.208 56.100 0.090 0.000 0.953 384 R CB -0.410 29.985 30.300 0.158 0.000 0.860 384 R HN 0.555 nan 8.270 nan 0.000 0.438 385 N N 0.309 119.120 118.700 0.183 0.000 2.188 385 N HA -0.155 4.570 4.740 -0.026 0.000 0.184 385 N C 1.216 176.800 175.510 0.123 0.000 1.018 385 N CA 1.742 54.903 53.050 0.184 0.000 0.858 385 N CB 0.059 38.611 38.487 0.108 0.000 0.989 385 N HN 0.385 nan 8.380 nan 0.000 0.426 386 E N -1.466 118.779 120.200 0.075 0.000 2.152 386 E HA -0.179 4.155 4.350 -0.026 0.000 0.192 386 E C 1.367 177.965 176.600 -0.003 0.000 0.983 386 E CA 0.592 57.011 56.400 0.031 0.000 0.818 386 E CB -0.183 29.532 29.700 0.025 0.000 0.758 386 E HN 0.503 nan 8.360 nan 0.000 0.467 387 Y N 0.446 120.673 120.300 -0.122 0.000 2.163 387 Y HA -0.232 4.300 4.550 -0.029 0.000 0.288 387 Y C 1.686 177.411 175.900 -0.293 0.000 1.136 387 Y CA 1.486 59.441 58.100 -0.242 0.000 1.147 387 Y CB -0.335 37.897 38.460 -0.381 0.000 0.987 387 Y HN -0.075 nan 8.280 nan 0.000 0.509 388 F N 0.688 120.450 119.950 -0.313 0.000 2.269 388 F HA -0.038 4.475 4.527 -0.022 0.000 0.301 388 F C 1.727 177.233 175.800 -0.490 0.000 1.082 388 F CA 1.089 58.788 58.000 -0.502 0.000 1.360 388 F CB -0.520 38.310 39.000 -0.283 0.000 1.041 388 F HN -0.108 nan 8.300 nan 0.000 0.512 392 N N -0.526 117.798 118.700 -0.627 0.000 2.747 392 N HA -0.137 4.588 4.740 -0.026 0.000 0.249 392 N C -0.184 174.982 175.510 -0.573 0.000 1.107 392 N CA 0.744 53.201 53.050 -0.988 0.000 0.707 392 N CB -1.138 37.078 38.487 -0.450 0.000 1.054 392 N HN 0.652 nan 8.380 nan 0.000 0.555 393 V N 0.577 120.201 119.914 -0.484 0.000 2.350 393 V HA 0.235 4.340 4.120 -0.026 0.000 0.276 393 V C 0.212 176.024 176.094 -0.470 0.000 1.028 393 V CA -0.367 61.680 62.300 -0.422 0.000 0.860 393 V CB 1.626 33.165 31.823 -0.474 0.000 0.990 393 V HN 0.133 nan 8.190 nan 0.000 0.453 394 D N 4.109 123.926 120.400 -0.971 0.000 2.499 394 D HA 0.339 4.964 4.640 -0.026 0.000 0.225 394 D C 1.372 177.378 176.300 -0.491 0.000 1.124 394 D CA 0.273 53.928 54.000 -0.576 0.000 0.938 394 D CB 1.140 41.644 40.800 -0.493 0.000 1.014 394 D HN 0.520 nan 8.370 nan 0.000 0.517 395 G N 3.919 112.526 108.800 -0.321 0.000 2.649 395 G HA2 -0.280 3.664 3.960 -0.026 0.000 0.220 395 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.220 395 G C -0.571 174.347 174.900 0.030 0.000 1.189 395 G CA 0.642 45.635 45.100 -0.178 0.000 0.777 395 G HN 0.465 nan 8.290 nan 0.000 0.602 396 P HA -0.056 nan 4.420 nan 0.000 0.220 396 P C 1.103 178.524 177.300 0.201 0.000 1.144 396 P CA 0.961 64.118 63.100 0.096 0.000 0.800 396 P CB 0.053 31.780 31.700 0.045 0.000 0.772 397 N N -1.595 117.257 118.700 0.254 0.000 2.321 397 N HA -0.003 4.722 4.740 -0.026 0.000 0.242 397 N C -0.170 175.659 175.510 0.532 0.000 1.141 397 N CA -0.064 53.243 53.050 0.428 0.000 0.864 397 N CB -0.507 38.210 38.487 0.383 0.000 1.100 397 N HN 0.257 nan 8.380 nan 0.000 0.510 398 H N 1.330 120.657 119.070 0.427 0.000 2.846 398 H HA 0.242 4.783 4.556 -0.025 0.000 0.278 398 H C -0.838 174.811 175.328 0.534 0.000 1.117 398 H CA -0.326 55.982 56.048 0.433 0.000 1.406 398 H CB -0.484 29.501 29.762 0.372 0.000 1.445 398 H HN 0.169 nan 8.280 nan 0.000 0.469 399 Y N 2.336 122.727 120.300 0.151 0.000 2.713 399 Y HA 0.268 4.803 4.550 -0.025 0.000 0.335 399 Y C -1.643 174.220 175.900 -0.063 0.000 1.222 399 Y CA -2.041 56.001 58.100 -0.097 0.000 1.061 399 Y CB 0.324 38.725 38.460 -0.099 0.000 1.314 399 Y HN 0.355 nan 8.280 nan 0.000 0.453 400 F N 4.074 123.814 119.950 -0.351 0.000 2.506 400 F HA 0.291 4.803 4.527 -0.026 0.000 0.369 400 F C 0.282 176.070 175.800 -0.020 0.000 1.114 400 F CA -0.538 57.367 58.000 -0.158 0.000 1.121 400 F CB 0.525 39.381 39.000 -0.239 0.000 1.104 400 F HN 0.314 nan 8.300 nan 0.000 0.564 401 K N 5.238 125.329 120.400 -0.515 0.000 2.021 401 K HA 0.011 4.316 4.320 -0.026 0.000 0.238 401 K C 1.204 177.622 176.600 -0.304 0.000 1.149 401 K CA 0.237 56.290 56.287 -0.391 0.000 1.105 401 K CB -0.070 32.154 32.500 -0.459 0.000 1.246 401 K HN 0.649 nan 8.250 nan 0.000 0.307 402 S N 1.632 117.316 115.700 -0.027 0.000 2.406 402 S HA -0.133 4.321 4.470 -0.026 0.000 0.228 402 S C 1.692 176.313 174.600 0.035 0.000 1.020 402 S CA 0.942 59.180 58.200 0.064 0.000 0.965 402 S CB 0.107 63.370 63.200 0.103 0.000 0.798 402 S HN 0.647 nan 8.310 nan 0.000 0.488 403 E N 1.717 121.925 120.200 0.014 0.000 2.153 403 E HA -0.118 4.216 4.350 -0.026 0.000 0.194 403 E C 1.773 178.348 176.600 -0.041 0.000 0.988 403 E CA 0.976 57.376 56.400 0.001 0.000 0.811 403 E CB -0.494 29.210 29.700 0.006 0.000 0.746 403 E HN 0.463 nan 8.360 nan 0.000 0.466 404 L N 0.452 121.597 121.223 -0.130 0.000 2.253 404 L HA 0.013 4.338 4.340 -0.026 0.000 0.205 404 L C 2.593 179.454 176.870 -0.014 0.000 1.078 404 L CA 0.246 54.962 54.840 -0.208 0.000 0.805 404 L CB 0.060 41.797 42.059 -0.537 0.000 0.963 404 L HN -0.047 nan 8.230 nan 0.000 0.459 405 V N -0.920 119.003 119.914 0.015 0.000 2.407 405 V HA -0.160 3.944 4.120 -0.026 0.000 0.245 405 V C 2.398 178.723 176.094 0.386 0.000 1.041 405 V CA 1.020 63.446 62.300 0.211 0.000 1.040 405 V CB 0.111 32.026 31.823 0.154 0.000 0.671 405 V HN 0.129 nan 8.190 nan 0.000 0.455 406 V N 0.634 120.744 119.914 0.327 0.000 2.282 406 V HA -0.178 3.926 4.120 -0.026 0.000 0.249 406 V C 0.059 176.326 176.094 0.288 0.000 1.057 406 V CA 2.631 65.144 62.300 0.354 0.000 1.032 406 V CB -1.772 30.198 31.823 0.245 0.000 0.645 406 V HN 0.505 nan 8.190 nan 0.000 0.447 407 P HA -0.158 nan 4.420 nan 0.000 0.218 407 P C 1.276 178.724 177.300 0.248 0.000 1.149 407 P CA 1.290 64.510 63.100 0.199 0.000 0.817 407 P CB -0.097 31.701 31.700 0.164 0.000 0.785 408 W N 0.337 121.712 121.300 0.126 0.000 2.381 408 W HA -0.073 4.573 4.660 -0.025 0.000 0.301 408 W C 1.774 178.363 176.519 0.116 0.000 1.205 408 W CA 1.234 58.651 57.345 0.120 0.000 1.285 408 W CB -0.866 28.669 29.460 0.125 0.000 1.133 408 W HN -0.226 nan 8.180 nan 0.000 0.521 409 L N 0.370 121.708 121.223 0.191 0.000 2.201 409 L HA -0.118 4.206 4.340 -0.026 0.000 0.212 409 L C 2.609 179.517 176.870 0.063 0.000 1.105 409 L CA 1.100 55.947 54.840 0.012 0.000 0.775 409 L CB -0.711 41.438 42.059 0.150 0.000 0.913 409 L HN -0.058 nan 8.230 nan 0.000 0.440 410 R N 0.346 120.927 120.500 0.134 0.000 2.061 410 R HA -0.141 4.183 4.340 -0.026 0.000 0.230 410 R C 2.310 178.625 176.300 0.025 0.000 1.140 410 R CA 1.394 57.562 56.100 0.113 0.000 0.940 410 R CB -0.228 30.136 30.300 0.106 0.000 0.839 410 R HN 0.274 nan 8.270 nan 0.000 0.429 411 K N 0.430 120.822 120.400 -0.013 0.000 2.097 411 K HA -0.135 4.169 4.320 -0.026 0.000 0.205 411 K C 2.078 178.604 176.600 -0.123 0.000 1.050 411 K CA 0.888 57.146 56.287 -0.048 0.000 0.938 411 K CB -0.197 32.291 32.500 -0.019 0.000 0.718 411 K HN 0.025 nan 8.250 nan 0.000 0.442 412 L N 1.079 122.138 121.223 -0.274 0.000 2.005 412 L HA -0.077 4.247 4.340 -0.026 0.000 0.207 412 L C 0.779 177.570 176.870 -0.131 0.000 1.072 412 L CA 1.619 56.272 54.840 -0.311 0.000 0.744 412 L CB -0.183 41.481 42.059 -0.660 0.000 0.895 412 L HN -0.034 nan 8.230 nan 0.000 0.433 413 L N 0.000 121.156 121.223 -0.111 0.000 2.949 413 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 413 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 413 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502