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 2zsj_1_A DATA FIRST_RESID 3 DATA SEQUENCE RWQGIIKQYK KYLPVDENTP IVTLYEGNTP LIEADNLARA IGFKGKIYLK DATA SEQUENCE YEGLNPTGSF KDRGMTLAIS KAVEAGKRAV ICASTGNTSA SAAAYAARAG DATA SEQUENCE LRAYVLLPKG AVAIGKLSQA MIYGAKVLAI QGTFDDALNI VRKIGENFPV DATA SEQUENCE EIVNSVNPYR IEGQKTAAFE ICDTLGEAPD YHFIPVGNAG NITAYWKGFK DATA SEQUENCE IYYEEGKITK LPRMMGWQAE GAAPIVKGYP IKNPQTIATA IKIGNPYSWK DATA SEQUENCE SALKAAQESG GKIDAVSDSE ILYAYKLIAS TEGVFCEPAS AASVAGLIKL DATA SEQUENCE VREGFFKGGE VVTCTLTGNG LKDPDTAIKV CEEPITVPPD FDEVVKVLGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.434 176.300 0.223 0.000 0.893 3 R CA 0.000 56.191 56.100 0.152 0.000 0.921 3 R CB 0.000 30.366 30.300 0.110 0.000 0.687 4 W N 5.976 127.336 121.300 0.100 0.000 2.253 4 W HA 0.160 4.751 4.660 -0.115 0.000 0.322 4 W C -0.746 175.919 176.519 0.243 0.000 1.342 4 W CA 0.222 57.648 57.345 0.134 0.000 1.218 4 W CB 1.072 30.619 29.460 0.145 0.000 1.205 4 W HN 0.678 nan 8.180 nan 0.000 0.551 5 Q N 4.687 124.099 119.800 -0.646 0.000 2.106 5 Q HA 0.310 4.577 4.340 -0.121 0.000 0.273 5 Q C 0.156 175.601 176.000 -0.925 0.000 0.853 5 Q CA 0.051 55.512 55.803 -0.570 0.000 1.118 5 Q CB 0.976 29.519 28.738 -0.325 0.000 1.240 5 Q HN 0.758 nan 8.270 nan 0.000 0.445 6 G N 1.159 109.150 108.800 -1.349 0.000 2.662 6 G HA2 -0.208 3.680 3.960 -0.121 0.000 0.686 6 G HA3 -0.208 3.680 3.960 -0.121 0.000 0.686 6 G C 0.306 174.809 174.900 -0.661 0.000 1.271 6 G CA -0.348 44.326 45.100 -0.710 0.000 0.816 6 G HN 0.329 nan 8.290 nan 0.000 0.608 7 I N -1.223 119.309 120.570 -0.064 0.000 2.546 7 I HA 0.114 4.211 4.170 -0.121 0.000 0.255 7 I C 2.423 178.595 176.117 0.093 0.000 1.163 7 I CA 1.015 62.415 61.300 0.167 0.000 1.457 7 I CB -0.351 37.853 38.000 0.340 0.000 1.092 7 I HN 0.508 nan 8.210 nan 0.000 0.434 8 I N 1.655 122.212 120.570 -0.022 0.000 2.202 8 I HA -0.202 3.895 4.170 -0.121 0.000 0.242 8 I C 2.561 178.637 176.117 -0.067 0.000 1.091 8 I CA 1.528 62.821 61.300 -0.012 0.000 1.368 8 I CB -0.411 37.554 38.000 -0.058 0.000 1.058 8 I HN 0.184 nan 8.210 nan 0.000 0.410 9 K N 0.197 120.486 120.400 -0.184 0.000 2.148 9 K HA -0.221 4.027 4.320 -0.121 0.000 0.204 9 K C 2.139 178.600 176.600 -0.231 0.000 1.050 9 K CA 1.109 57.271 56.287 -0.208 0.000 0.942 9 K CB -0.114 32.224 32.500 -0.270 0.000 0.724 9 K HN 0.156 nan 8.250 nan 0.000 0.446 10 Q N -0.113 119.487 119.800 -0.332 0.000 2.137 10 Q HA -0.090 4.177 4.340 -0.121 0.000 0.198 10 Q C 0.210 175.930 176.000 -0.467 0.000 0.960 10 Q CA 1.501 57.035 55.803 -0.448 0.000 0.847 10 Q CB 0.257 28.638 28.738 -0.596 0.000 0.915 10 Q HN 0.332 nan 8.270 nan 0.000 0.448 11 Y N -0.066 120.307 120.300 0.122 0.000 2.713 11 Y HA 0.239 4.713 4.550 -0.127 0.000 0.269 11 Y C 0.871 176.883 175.900 0.186 0.000 1.106 11 Y CA -0.510 57.743 58.100 0.256 0.000 1.174 11 Y CB 0.084 38.779 38.460 0.391 0.000 1.186 11 Y HN 0.139 nan 8.280 nan 0.000 0.555 12 K N 0.895 121.373 120.400 0.129 0.000 2.113 12 K HA -0.265 3.983 4.320 -0.121 0.000 0.208 12 K C 1.670 178.285 176.600 0.026 0.000 1.047 12 K CA 2.091 58.414 56.287 0.060 0.000 0.928 12 K CB -0.284 32.205 32.500 -0.019 0.000 0.716 12 K HN 0.399 nan 8.250 nan 0.000 0.446 13 K N -0.129 120.227 120.400 -0.075 0.000 2.362 13 K HA -0.140 4.107 4.320 -0.121 0.000 0.200 13 K C 0.718 177.172 176.600 -0.244 0.000 1.046 13 K CA 1.127 57.282 56.287 -0.219 0.000 0.952 13 K CB -0.166 32.103 32.500 -0.384 0.000 0.753 13 K HN 0.272 nan 8.250 nan 0.000 0.466 14 Y N 1.141 121.498 120.300 0.095 0.000 2.458 14 Y HA 0.344 4.822 4.550 -0.121 0.000 0.256 14 Y C 0.447 176.440 175.900 0.154 0.000 1.159 14 Y CA -0.424 57.755 58.100 0.132 0.000 1.261 14 Y CB 0.458 39.027 38.460 0.181 0.000 1.119 14 Y HN -0.101 nan 8.280 nan 0.000 0.524 15 L N 1.706 123.071 121.223 0.235 0.000 2.319 15 L HA 0.441 4.709 4.340 -0.121 0.000 0.267 15 L C -2.132 174.804 176.870 0.111 0.000 1.011 15 L CA -2.261 52.685 54.840 0.177 0.000 0.818 15 L CB 1.688 43.841 42.059 0.157 0.000 1.316 15 L HN -0.232 nan 8.230 nan 0.000 0.432 16 P HA 0.087 nan 4.420 nan 0.000 0.235 16 P C -0.804 176.515 177.300 0.032 0.000 1.765 16 P CA 0.148 63.310 63.100 0.102 0.000 1.034 16 P CB -0.125 31.699 31.700 0.207 0.000 1.984 17 V N -0.322 119.598 119.914 0.011 0.000 3.181 17 V HA 0.828 4.875 4.120 -0.121 0.000 0.308 17 V C -1.117 174.966 176.094 -0.020 0.000 1.214 17 V CA -1.149 61.136 62.300 -0.025 0.000 1.053 17 V CB 2.639 34.438 31.823 -0.040 0.000 1.069 17 V HN 0.281 nan 8.190 nan 0.000 0.441 18 D N -1.311 119.070 120.400 -0.031 0.000 2.744 18 D HA 0.293 4.860 4.640 -0.121 0.000 0.304 18 D C 0.729 177.007 176.300 -0.036 0.000 1.179 18 D CA -0.013 53.969 54.000 -0.030 0.000 1.024 18 D CB 1.178 41.964 40.800 -0.022 0.000 1.453 18 D HN 0.705 nan 8.370 nan 0.000 0.529 19 E N -0.868 119.311 120.200 -0.035 0.000 2.219 19 E HA -0.262 4.015 4.350 -0.121 0.000 0.198 19 E C 0.418 176.997 176.600 -0.036 0.000 0.998 19 E CA 1.410 57.788 56.400 -0.036 0.000 0.818 19 E CB -0.104 29.576 29.700 -0.032 0.000 0.741 19 E HN 0.371 nan 8.360 nan 0.000 0.477 20 N N -0.490 118.191 118.700 -0.033 0.000 2.299 20 N HA 0.022 4.690 4.740 -0.121 0.000 0.187 20 N C -0.745 174.742 175.510 -0.038 0.000 1.099 20 N CA 0.256 53.287 53.050 -0.032 0.000 0.867 20 N CB 0.759 39.231 38.487 -0.025 0.000 0.974 20 N HN -0.071 nan 8.380 nan 0.000 0.477 21 T N 2.764 117.290 114.554 -0.045 0.000 2.853 21 T HA 0.146 4.424 4.350 -0.121 0.000 0.298 21 T C -2.471 172.193 174.700 -0.060 0.000 0.978 21 T CA -0.675 61.390 62.100 -0.058 0.000 1.152 21 T CB 0.918 69.744 68.868 -0.070 0.000 0.914 21 T HN -0.003 nan 8.240 nan 0.000 0.539 22 P HA 0.230 nan 4.420 nan 0.000 0.276 22 P C -0.561 176.699 177.300 -0.066 0.000 1.243 22 P CA -0.484 62.582 63.100 -0.056 0.000 0.768 22 P CB 0.335 32.007 31.700 -0.046 0.000 0.856 23 I N 4.652 125.180 120.570 -0.070 0.000 2.297 23 I HA 0.127 4.225 4.170 -0.121 0.000 0.291 23 I C 0.027 176.103 176.117 -0.069 0.000 1.033 23 I CA -0.549 60.703 61.300 -0.081 0.000 1.253 23 I CB 0.859 38.796 38.000 -0.105 0.000 1.396 23 I HN 0.048 nan 8.210 nan 0.000 0.476 24 V N 5.991 125.881 119.914 -0.040 0.000 2.294 24 V HA 0.358 4.406 4.120 -0.121 0.000 0.272 24 V C 0.410 176.543 176.094 0.066 0.000 1.027 24 V CA -0.249 62.054 62.300 0.006 0.000 0.823 24 V CB 1.167 33.020 31.823 0.051 0.000 1.030 24 V HN 0.848 nan 8.190 nan 0.000 0.457 25 T N 4.857 119.397 114.554 -0.023 0.000 2.893 25 T HA 0.648 4.925 4.350 -0.121 0.000 0.291 25 T C -0.003 174.647 174.700 -0.083 0.000 1.028 25 T CA -0.431 61.660 62.100 -0.015 0.000 0.995 25 T CB 1.506 70.233 68.868 -0.235 0.000 1.051 25 T HN 0.444 nan 8.240 nan 0.000 0.470 26 L N 4.077 125.314 121.223 0.025 0.000 3.017 26 L HA 0.369 4.636 4.340 -0.121 0.000 0.255 26 L C -0.407 176.654 176.870 0.319 0.000 1.247 26 L CA -0.424 54.453 54.840 0.062 0.000 1.038 26 L CB -0.317 41.646 42.059 -0.161 0.000 1.380 26 L HN 0.934 nan 8.230 nan 0.000 0.548 27 Y N -0.217 120.155 120.300 0.120 0.000 3.929 27 Y HA -0.256 4.217 4.550 -0.130 0.000 0.225 27 Y C 1.209 177.376 175.900 0.445 0.000 1.200 27 Y CA 0.261 58.498 58.100 0.230 0.000 1.791 27 Y CB -1.767 36.829 38.460 0.227 0.000 1.561 27 Y HN 0.488 nan 8.280 nan 0.000 0.657 28 E N 1.379 121.843 120.200 0.441 0.000 2.409 28 E HA 0.472 4.750 4.350 -0.121 0.000 0.257 28 E C 1.180 178.116 176.600 0.561 0.000 1.150 28 E CA 0.594 57.239 56.400 0.408 0.000 0.942 28 E CB 0.935 30.832 29.700 0.329 0.000 0.979 28 E HN 0.828 nan 8.360 nan 0.000 0.447 29 G N 1.554 110.559 108.800 0.343 0.000 2.698 29 G HA2 -0.318 3.570 3.960 -0.121 0.000 0.225 29 G HA3 -0.318 3.570 3.960 -0.121 0.000 0.225 29 G C 0.147 174.947 174.900 -0.166 0.000 1.345 29 G CA 0.162 45.424 45.100 0.269 0.000 0.871 29 G HN 1.165 nan 8.290 nan 0.000 0.540 30 N N -1.068 117.325 118.700 -0.513 0.000 2.708 30 N HA -0.236 4.431 4.740 -0.121 0.000 0.249 30 N C 0.673 175.929 175.510 -0.424 0.000 1.097 30 N CA 1.565 54.083 53.050 -0.886 0.000 0.710 30 N CB -1.178 36.038 38.487 -2.119 0.000 1.032 30 N HN 1.693 nan 8.380 nan 0.000 0.551 31 T N -1.364 113.077 114.554 -0.188 0.000 2.898 31 T HA 0.406 4.684 4.350 -0.121 0.000 0.301 31 T C -2.365 172.326 174.700 -0.015 0.000 1.049 31 T CA -1.169 60.887 62.100 -0.074 0.000 1.095 31 T CB 1.190 70.058 68.868 -0.001 0.000 0.976 31 T HN -0.011 nan 8.240 nan 0.000 0.539 32 P HA 0.201 nan 4.420 nan 0.000 0.265 32 P C -0.832 176.549 177.300 0.134 0.000 1.193 32 P CA -0.464 62.693 63.100 0.094 0.000 0.765 32 P CB 0.210 32.001 31.700 0.152 0.000 0.823 33 L N 5.351 126.646 121.223 0.120 0.000 2.371 33 L HA 0.376 4.643 4.340 -0.121 0.000 0.262 33 L C -0.709 176.288 176.870 0.211 0.000 1.054 33 L CA -0.230 54.706 54.840 0.160 0.000 0.924 33 L CB -0.462 41.659 42.059 0.102 0.000 1.295 33 L HN 0.234 nan 8.230 nan 0.000 0.441 34 I N 2.975 123.657 120.570 0.187 0.000 2.396 34 I HA 0.168 4.266 4.170 -0.121 0.000 0.289 34 I C 0.633 176.821 176.117 0.118 0.000 1.056 34 I CA -0.198 61.184 61.300 0.137 0.000 1.365 34 I CB 0.798 38.830 38.000 0.052 0.000 1.407 34 I HN 0.550 nan 8.210 nan 0.000 0.509 35 E N 5.767 126.019 120.200 0.086 0.000 2.217 35 E HA 0.279 4.556 4.350 -0.121 0.000 0.279 35 E C -0.258 176.253 176.600 -0.149 0.000 1.068 35 E CA -0.449 55.855 56.400 -0.160 0.000 0.882 35 E CB 0.808 30.424 29.700 -0.140 0.000 1.039 35 E HN 0.744 nan 8.360 nan 0.000 0.418 36 A N 5.303 128.002 122.820 -0.201 0.000 3.095 36 A HA 0.126 4.374 4.320 -0.121 0.000 0.301 36 A C 0.193 177.691 177.584 -0.144 0.000 1.432 36 A CA -0.562 51.383 52.037 -0.153 0.000 1.140 36 A CB 0.099 19.004 19.000 -0.159 0.000 1.174 36 A HN 0.674 nan 8.150 nan 0.000 0.546 37 D N 0.772 121.103 120.400 -0.116 0.000 2.149 37 D HA -0.130 4.437 4.640 -0.121 0.000 0.201 37 D C 1.321 177.579 176.300 -0.069 0.000 0.972 37 D CA 1.086 55.034 54.000 -0.086 0.000 0.835 37 D CB 0.103 40.862 40.800 -0.069 0.000 0.966 37 D HN 0.458 nan 8.370 nan 0.000 0.476 38 N N 0.660 119.318 118.700 -0.071 0.000 2.084 38 N HA -0.116 4.551 4.740 -0.121 0.000 0.190 38 N C 1.850 177.316 175.510 -0.073 0.000 1.030 38 N CA 0.345 53.356 53.050 -0.065 0.000 0.849 38 N CB -0.482 37.965 38.487 -0.068 0.000 1.012 38 N HN 0.158 nan 8.380 nan 0.000 0.423 39 L N 1.054 122.219 121.223 -0.096 0.000 2.017 39 L HA -0.020 4.247 4.340 -0.121 0.000 0.208 39 L C 2.045 178.862 176.870 -0.089 0.000 1.073 39 L CA 1.701 56.474 54.840 -0.112 0.000 0.745 39 L CB -1.038 40.930 42.059 -0.151 0.000 0.894 39 L HN 0.138 nan 8.230 nan 0.000 0.432 40 A N -0.274 122.500 122.820 -0.076 0.000 1.908 40 A HA -0.257 3.991 4.320 -0.121 0.000 0.218 40 A C 2.431 180.021 177.584 0.010 0.000 1.181 40 A CA 2.073 54.107 52.037 -0.005 0.000 0.627 40 A CB -0.590 18.433 19.000 0.039 0.000 0.818 40 A HN 0.535 nan 8.150 nan 0.000 0.445 41 R N -0.664 119.825 120.500 -0.018 0.000 2.092 41 R HA -0.015 4.252 4.340 -0.121 0.000 0.231 41 R C 2.439 178.733 176.300 -0.010 0.000 1.119 41 R CA 1.133 57.223 56.100 -0.016 0.000 0.970 41 R CB -0.439 29.846 30.300 -0.025 0.000 0.864 41 R HN 0.512 nan 8.270 nan 0.000 0.440 42 A N 1.494 124.302 122.820 -0.020 0.000 1.972 42 A HA -0.112 4.136 4.320 -0.121 0.000 0.219 42 A C 2.068 179.663 177.584 0.019 0.000 1.169 42 A CA 1.377 53.408 52.037 -0.009 0.000 0.635 42 A CB -0.514 18.464 19.000 -0.036 0.000 0.810 42 A HN 0.498 nan 8.150 nan 0.000 0.446 43 I N -5.278 115.300 120.570 0.014 0.000 3.956 43 I HA 0.473 4.570 4.170 -0.121 0.000 0.333 43 I C 1.152 177.299 176.117 0.049 0.000 1.302 43 I CA 0.652 61.974 61.300 0.036 0.000 1.122 43 I CB 0.063 38.066 38.000 0.006 0.000 1.013 43 I HN 0.353 nan 8.210 nan 0.000 0.405 44 G N 2.027 110.852 108.800 0.042 0.000 2.147 44 G HA2 -0.334 3.553 3.960 -0.121 0.000 0.244 44 G HA3 -0.334 3.553 3.960 -0.121 0.000 0.244 44 G C -0.076 174.854 174.900 0.050 0.000 1.005 44 G CA 0.137 45.258 45.100 0.035 0.000 0.713 44 G HN 0.509 nan 8.290 nan 0.000 0.515 45 F N 1.914 121.802 119.950 -0.104 0.000 2.444 45 F HA 0.546 5.001 4.527 -0.118 0.000 0.360 45 F C 0.777 176.490 175.800 -0.146 0.000 1.106 45 F CA -1.045 56.855 58.000 -0.166 0.000 1.170 45 F CB 0.660 39.498 39.000 -0.270 0.000 1.113 45 F HN -0.100 nan 8.300 nan 0.000 0.521 46 K N 5.981 125.979 120.400 -0.670 0.000 2.751 46 K HA 0.417 4.664 4.320 -0.121 0.000 0.252 46 K C 0.294 176.453 176.600 -0.736 0.000 1.277 46 K CA -0.045 55.931 56.287 -0.518 0.000 1.226 46 K CB -0.114 32.206 32.500 -0.300 0.000 1.658 46 K HN 0.871 nan 8.250 nan 0.000 0.303 47 G N 0.085 108.402 108.800 -0.804 0.000 2.561 47 G HA2 0.290 4.177 3.960 -0.121 0.000 0.310 47 G HA3 0.290 4.177 3.960 -0.121 0.000 0.310 47 G C -1.430 173.493 174.900 0.038 0.000 1.292 47 G CA -0.797 44.029 45.100 -0.456 0.000 0.811 47 G HN 0.102 nan 8.290 nan 0.000 0.482 48 K N 0.013 120.535 120.400 0.203 0.000 2.159 48 K HA 0.635 4.882 4.320 -0.121 0.000 0.266 48 K C -0.867 175.745 176.600 0.019 0.000 0.975 48 K CA -0.435 55.884 56.287 0.052 0.000 0.865 48 K CB 2.277 34.762 32.500 -0.024 0.000 1.087 48 K HN 0.297 nan 8.250 nan 0.000 0.446 49 I N 3.004 123.426 120.570 -0.246 0.000 2.433 49 I HA 0.308 4.405 4.170 -0.121 0.000 0.292 49 I C -1.130 174.735 176.117 -0.421 0.000 1.001 49 I CA -0.973 60.139 61.300 -0.314 0.000 1.119 49 I CB 1.068 38.852 38.000 -0.361 0.000 1.289 49 I HN 0.467 nan 8.210 nan 0.000 0.438 50 Y N 5.909 126.191 120.300 -0.029 0.000 2.376 50 Y HA 0.541 5.015 4.550 -0.126 0.000 0.340 50 Y C -0.488 175.419 175.900 0.012 0.000 0.965 50 Y CA -0.706 57.405 58.100 0.019 0.000 1.078 50 Y CB 1.823 40.331 38.460 0.079 0.000 1.193 50 Y HN 0.277 nan 8.280 nan 0.000 0.452 51 L N 4.084 125.393 121.223 0.143 0.000 2.280 51 L HA 0.459 4.726 4.340 -0.121 0.000 0.287 51 L C -0.313 176.655 176.870 0.164 0.000 1.023 51 L CA -1.033 53.862 54.840 0.091 0.000 0.819 51 L CB 1.224 43.275 42.059 -0.013 0.000 1.212 51 L HN 0.392 nan 8.230 nan 0.000 0.420 52 K N 2.920 123.441 120.400 0.201 0.000 2.250 52 K HA 0.070 4.317 4.320 -0.121 0.000 0.285 52 K C -0.629 176.131 176.600 0.268 0.000 1.097 52 K CA -0.217 56.209 56.287 0.232 0.000 0.913 52 K CB -0.042 32.621 32.500 0.273 0.000 1.179 52 K HN 0.264 nan 8.250 nan 0.000 0.462 53 Y N 4.721 125.077 120.300 0.093 0.000 2.570 53 Y HA 0.107 4.693 4.550 0.060 0.000 0.336 53 Y C 0.326 176.280 175.900 0.091 0.000 1.284 53 Y CA -0.438 57.711 58.100 0.081 0.000 1.761 53 Y CB 0.066 38.564 38.460 0.063 0.000 1.724 53 Y HN 0.686 nan 8.280 nan 0.000 0.455 54 E N 1.888 122.208 120.200 0.200 0.000 2.472 54 E HA -0.079 4.199 4.350 -0.121 0.000 0.200 54 E C 1.990 178.587 176.600 -0.005 0.000 1.046 54 E CA 0.690 57.163 56.400 0.122 0.000 0.871 54 E CB 0.024 29.876 29.700 0.254 0.000 0.806 54 E HN 0.891 nan 8.360 nan 0.000 0.533 55 G N 0.821 109.525 108.800 -0.160 0.000 2.509 55 G HA2 -0.159 3.729 3.960 -0.121 0.000 0.218 55 G HA3 -0.159 3.729 3.960 -0.121 0.000 0.218 55 G C 1.396 176.085 174.900 -0.351 0.000 1.124 55 G CA 0.020 44.971 45.100 -0.249 0.000 0.776 55 G HN 0.210 nan 8.290 nan 0.000 0.547 56 L N 0.548 121.497 121.223 -0.458 0.000 2.627 56 L HA 0.171 4.438 4.340 -0.121 0.000 0.232 56 L C 0.619 177.433 176.870 -0.094 0.000 1.150 56 L CA -0.392 54.278 54.840 -0.284 0.000 0.917 56 L CB -0.449 41.426 42.059 -0.307 0.000 1.104 56 L HN 0.088 nan 8.230 nan 0.000 0.445 57 N N 0.996 119.673 118.700 -0.040 0.000 2.444 57 N HA 0.074 4.741 4.740 -0.121 0.000 0.255 57 N C -1.481 174.061 175.510 0.053 0.000 1.255 57 N CA -1.047 52.033 53.050 0.050 0.000 0.933 57 N CB 1.116 39.655 38.487 0.087 0.000 1.143 57 N HN -0.201 nan 8.380 nan 0.000 0.453 58 P HA -0.179 nan 4.420 nan 0.000 0.218 58 P C 1.001 178.338 177.300 0.062 0.000 1.154 58 P CA 2.145 65.284 63.100 0.065 0.000 0.872 58 P CB 0.087 31.812 31.700 0.042 0.000 0.790 59 T N -6.696 107.901 114.554 0.072 0.000 3.054 59 T HA 0.451 4.728 4.350 -0.121 0.000 0.255 59 T C 1.288 176.031 174.700 0.072 0.000 1.035 59 T CA 0.305 62.471 62.100 0.110 0.000 0.941 59 T CB -0.275 68.658 68.868 0.108 0.000 1.026 59 T HN 0.264 nan 8.240 nan 0.000 0.533 60 G N 0.377 109.197 108.800 0.034 0.000 2.141 60 G HA2 -0.136 3.752 3.960 -0.121 0.000 0.231 60 G HA3 -0.136 3.752 3.960 -0.121 0.000 0.231 60 G C 0.015 174.911 174.900 -0.007 0.000 0.984 60 G CA 0.138 45.237 45.100 -0.001 0.000 0.660 60 G HN 1.185 nan 8.290 nan 0.000 0.525 61 S N -1.186 114.509 115.700 -0.007 0.000 2.556 61 S HA 0.631 5.029 4.470 -0.121 0.000 0.271 61 S C 0.926 175.499 174.600 -0.045 0.000 1.135 61 S CA 0.178 58.348 58.200 -0.050 0.000 0.858 61 S CB 0.662 63.762 63.200 -0.167 0.000 1.114 61 S HN 1.354 nan 8.310 nan 0.000 0.468 62 F N 2.834 122.818 119.950 0.057 0.000 2.408 62 F HA 0.228 4.676 4.527 -0.131 0.000 0.300 62 F C 1.772 177.598 175.800 0.044 0.000 1.090 62 F CA 0.698 58.736 58.000 0.063 0.000 1.427 62 F CB -0.448 38.608 39.000 0.094 0.000 1.070 62 F HN 0.454 nan 8.300 nan 0.000 0.549 63 K N 1.054 121.020 120.400 -0.723 0.000 2.218 63 K HA -0.199 4.048 4.320 -0.121 0.000 0.205 63 K C 1.333 177.830 176.600 -0.171 0.000 1.046 63 K CA 1.514 57.514 56.287 -0.478 0.000 0.933 63 K CB -0.740 31.499 32.500 -0.436 0.000 0.728 63 K HN 0.400 nan 8.250 nan 0.000 0.454 64 D N 0.696 121.055 120.400 -0.068 0.000 2.182 64 D HA -0.150 4.418 4.640 -0.121 0.000 0.201 64 D C 1.957 178.188 176.300 -0.115 0.000 0.986 64 D CA 0.919 54.919 54.000 -0.000 0.000 0.847 64 D CB -0.133 40.793 40.800 0.210 0.000 0.942 64 D HN 0.243 nan 8.370 nan 0.000 0.467 65 R N 0.048 120.548 120.500 0.000 0.000 2.096 65 R HA -0.053 4.214 4.340 -0.121 0.000 0.235 65 R C 2.346 178.607 176.300 -0.065 0.000 1.127 65 R CA 1.323 57.428 56.100 0.009 0.000 0.968 65 R CB -0.370 29.975 30.300 0.075 0.000 0.861 65 R HN 0.192 nan 8.270 nan 0.000 0.440 66 G N 0.050 108.808 108.800 -0.070 0.000 2.426 66 G HA2 -0.154 3.733 3.960 -0.121 0.000 0.214 66 G HA3 -0.154 3.733 3.960 -0.121 0.000 0.214 66 G C 1.364 176.162 174.900 -0.170 0.000 1.156 66 G CA 0.064 45.121 45.100 -0.072 0.000 0.802 66 G HN 0.025 nan 8.290 nan 0.000 0.534 67 M N 1.015 120.428 119.600 -0.312 0.000 2.229 67 M HA -0.016 4.392 4.480 -0.121 0.000 0.264 67 M C 2.650 178.523 176.300 -0.711 0.000 1.063 67 M CA 1.415 56.436 55.300 -0.464 0.000 1.114 67 M CB -1.426 30.874 32.600 -0.501 0.000 1.387 67 M HN 0.313 nan 8.290 nan 0.000 0.420 68 T N 0.722 114.719 114.554 -0.928 0.000 2.720 68 T HA -0.156 4.121 4.350 -0.121 0.000 0.268 68 T C 1.785 176.319 174.700 -0.276 0.000 1.037 68 T CA 1.367 63.086 62.100 -0.635 0.000 1.144 68 T CB -0.084 68.607 68.868 -0.296 0.000 0.864 68 T HN 0.244 nan 8.240 nan 0.000 0.444 69 L N 1.061 122.157 121.223 -0.211 0.000 2.072 69 L HA 0.323 4.590 4.340 -0.121 0.000 0.205 69 L C 2.735 179.487 176.870 -0.198 0.000 1.079 69 L CA 1.968 56.714 54.840 -0.158 0.000 0.752 69 L CB -1.211 40.808 42.059 -0.067 0.000 0.906 69 L HN 0.302 nan 8.230 nan 0.000 0.436 70 A N -0.420 122.328 122.820 -0.119 0.000 1.908 70 A HA -0.203 4.044 4.320 -0.121 0.000 0.218 70 A C 2.145 179.675 177.584 -0.090 0.000 1.181 70 A CA 2.257 54.266 52.037 -0.046 0.000 0.627 70 A CB -0.814 18.188 19.000 0.004 0.000 0.818 70 A HN 0.423 nan 8.150 nan 0.000 0.445 71 I N -0.208 120.298 120.570 -0.107 0.000 2.353 71 I HA -0.116 3.982 4.170 -0.121 0.000 0.248 71 I C 2.631 178.705 176.117 -0.072 0.000 1.119 71 I CA 1.432 62.698 61.300 -0.057 0.000 1.417 71 I CB -0.396 37.606 38.000 0.004 0.000 1.078 71 I HN 0.179 nan 8.210 nan 0.000 0.421 72 S N 0.361 115.997 115.700 -0.107 0.000 2.356 72 S HA -0.163 4.234 4.470 -0.121 0.000 0.223 72 S C 2.022 176.531 174.600 -0.151 0.000 1.032 72 S CA 1.153 59.286 58.200 -0.112 0.000 1.005 72 S CB -0.163 62.962 63.200 -0.124 0.000 0.867 72 S HN 0.303 nan 8.310 nan 0.000 0.449 73 K N 1.696 121.945 120.400 -0.252 0.000 2.097 73 K HA 0.116 4.363 4.320 -0.121 0.000 0.205 73 K C 2.268 178.776 176.600 -0.153 0.000 1.050 73 K CA 1.115 57.210 56.287 -0.320 0.000 0.938 73 K CB -0.789 31.240 32.500 -0.784 0.000 0.718 73 K HN 0.360 nan 8.250 nan 0.000 0.442 74 A N 1.122 123.884 122.820 -0.096 0.000 1.877 74 A HA -0.126 4.122 4.320 -0.121 0.000 0.216 74 A C 2.509 180.080 177.584 -0.023 0.000 1.186 74 A CA 1.680 53.702 52.037 -0.025 0.000 0.620 74 A CB -0.720 18.277 19.000 -0.005 0.000 0.822 74 A HN 0.053 nan 8.150 nan 0.000 0.443 75 V N 0.169 120.062 119.914 -0.036 0.000 2.343 75 V HA -0.284 3.764 4.120 -0.121 0.000 0.247 75 V C 2.518 178.595 176.094 -0.028 0.000 1.051 75 V CA 2.321 64.606 62.300 -0.026 0.000 1.036 75 V CB -0.772 31.032 31.823 -0.031 0.000 0.654 75 V HN 0.788 nan 8.190 nan 0.000 0.451 76 E N 0.366 120.538 120.200 -0.047 0.000 2.153 76 E HA -0.199 4.078 4.350 -0.121 0.000 0.194 76 E C 1.963 178.550 176.600 -0.023 0.000 0.988 76 E CA 1.261 57.636 56.400 -0.043 0.000 0.811 76 E CB -0.153 29.506 29.700 -0.068 0.000 0.746 76 E HN 0.598 nan 8.360 nan 0.000 0.466 77 A N -0.196 122.615 122.820 -0.015 0.000 2.251 77 A HA 0.270 4.518 4.320 -0.121 0.000 0.209 77 A C 1.612 179.205 177.584 0.015 0.000 1.187 77 A CA 0.821 52.862 52.037 0.008 0.000 0.823 77 A CB -0.238 18.777 19.000 0.024 0.000 0.846 77 A HN 0.444 nan 8.150 nan 0.000 0.486 78 G N -0.396 108.409 108.800 0.009 0.000 2.143 78 G HA2 -0.239 3.649 3.960 -0.121 0.000 0.249 78 G HA3 -0.239 3.649 3.960 -0.121 0.000 0.249 78 G C 0.110 175.027 174.900 0.028 0.000 0.981 78 G CA 0.279 45.389 45.100 0.016 0.000 0.665 78 G HN 0.391 nan 8.290 nan 0.000 0.528 79 K N -0.134 120.284 120.400 0.030 0.000 2.414 79 K HA 0.278 4.526 4.320 -0.121 0.000 0.272 79 K C 1.239 177.865 176.600 0.042 0.000 0.993 79 K CA -0.202 56.112 56.287 0.046 0.000 0.964 79 K CB 0.513 33.040 32.500 0.045 0.000 0.925 79 K HN 0.185 nan 8.250 nan 0.000 0.487 80 R N 0.054 120.592 120.500 0.062 0.000 2.334 80 R HA 0.264 4.531 4.340 -0.121 0.000 0.212 80 R C 0.284 176.613 176.300 0.048 0.000 0.897 80 R CA -0.001 56.132 56.100 0.055 0.000 1.056 80 R CB 0.059 30.404 30.300 0.074 0.000 1.046 80 R HN 0.626 nan 8.270 nan 0.000 0.513 81 A N -0.039 122.816 122.820 0.059 0.000 2.544 81 A HA 0.533 4.781 4.320 -0.121 0.000 0.291 81 A C -1.087 176.522 177.584 0.040 0.000 1.055 81 A CA -0.566 51.481 52.037 0.015 0.000 0.651 81 A CB 0.899 19.946 19.000 0.077 0.000 1.296 81 A HN -0.048 nan 8.150 nan 0.000 0.431 82 V N -0.970 118.935 119.914 -0.016 0.000 2.919 82 V HA 0.925 4.972 4.120 -0.121 0.000 0.316 82 V C -0.210 175.926 176.094 0.070 0.000 1.077 82 V CA -0.755 61.562 62.300 0.028 0.000 0.977 82 V CB 1.638 33.461 31.823 -0.001 0.000 1.039 82 V HN 1.269 nan 8.190 nan 0.000 0.441 83 I N 2.497 123.127 120.570 0.100 0.000 2.619 83 I HA 0.754 4.851 4.170 -0.121 0.000 0.292 83 I C -0.937 175.228 176.117 0.079 0.000 1.100 83 I CA -0.244 61.138 61.300 0.137 0.000 1.043 83 I CB 1.674 39.775 38.000 0.168 0.000 1.239 83 I HN 1.105 nan 8.210 nan 0.000 0.420 84 C N 5.326 124.672 119.300 0.076 0.000 2.971 84 C HA 0.912 5.299 4.460 -0.121 0.000 0.310 84 C C 0.460 175.484 174.990 0.057 0.000 1.285 84 C CA -0.007 59.043 59.018 0.053 0.000 1.593 84 C CB 1.759 29.526 27.740 0.046 0.000 2.076 84 C HN 0.888 nan 8.230 nan 0.000 0.472 85 A N 2.235 125.089 122.820 0.057 0.000 2.610 85 A HA 0.572 4.820 4.320 -0.121 0.000 0.290 85 A C 0.073 177.739 177.584 0.137 0.000 1.001 85 A CA 0.196 52.278 52.037 0.075 0.000 1.004 85 A CB -0.183 18.828 19.000 0.019 0.000 1.220 85 A HN 1.038 nan 8.150 nan 0.000 0.507 86 S N -0.246 115.513 115.700 0.099 0.000 2.578 86 S HA 0.545 4.943 4.470 -0.121 0.000 0.301 86 S C 0.827 175.470 174.600 0.071 0.000 1.091 86 S CA 0.445 58.700 58.200 0.090 0.000 1.032 86 S CB 1.380 64.613 63.200 0.055 0.000 1.064 86 S HN 0.758 nan 8.310 nan 0.000 0.508 87 T N 0.722 115.310 114.554 0.058 0.000 3.215 87 T HA 0.523 4.800 4.350 -0.121 0.000 0.271 87 T C 0.664 175.379 174.700 0.025 0.000 1.012 87 T CA 0.080 62.205 62.100 0.042 0.000 0.899 87 T CB -0.069 68.821 68.868 0.038 0.000 1.089 87 T HN 0.672 nan 8.240 nan 0.000 0.552 88 G N 1.086 109.899 108.800 0.020 0.000 3.252 88 G HA2 0.358 4.245 3.960 -0.121 0.000 0.181 88 G HA3 0.358 4.245 3.960 -0.121 0.000 0.181 88 G C 0.432 175.333 174.900 0.003 0.000 1.187 88 G CA -0.631 44.473 45.100 0.006 0.000 0.886 88 G HN 0.116 nan 8.290 nan 0.000 0.615 89 N N 0.066 118.754 118.700 -0.021 0.000 2.289 89 N HA -0.087 4.581 4.740 -0.121 0.000 0.184 89 N C 2.203 177.684 175.510 -0.047 0.000 1.016 89 N CA 1.522 54.549 53.050 -0.039 0.000 0.872 89 N CB -0.385 38.048 38.487 -0.091 0.000 0.973 89 N HN 0.380 nan 8.380 nan 0.000 0.433 90 T N 0.038 114.562 114.554 -0.050 0.000 2.674 90 T HA -0.128 4.149 4.350 -0.121 0.000 0.265 90 T C 2.079 176.775 174.700 -0.007 0.000 1.039 90 T CA 1.489 63.561 62.100 -0.047 0.000 1.150 90 T CB -0.400 68.448 68.868 -0.034 0.000 0.864 90 T HN 0.234 nan 8.240 nan 0.000 0.427 91 S N 0.689 116.400 115.700 0.018 0.000 2.368 91 S HA -0.081 4.316 4.470 -0.121 0.000 0.225 91 S C 2.362 177.004 174.600 0.071 0.000 1.030 91 S CA 1.345 59.570 58.200 0.042 0.000 0.999 91 S CB -0.531 62.699 63.200 0.051 0.000 0.844 91 S HN 0.517 nan 8.310 nan 0.000 0.459 92 A N 0.297 123.172 122.820 0.092 0.000 1.898 92 A HA -0.036 4.212 4.320 -0.121 0.000 0.216 92 A C 2.403 180.057 177.584 0.116 0.000 1.181 92 A CA 2.090 54.243 52.037 0.194 0.000 0.620 92 A CB -1.379 17.739 19.000 0.197 0.000 0.819 92 A HN 0.578 nan 8.150 nan 0.000 0.442 93 S N -0.379 115.353 115.700 0.054 0.000 2.348 93 S HA -0.069 4.329 4.470 -0.121 0.000 0.221 93 S C 2.235 176.884 174.600 0.082 0.000 1.033 93 S CA 1.691 59.923 58.200 0.054 0.000 1.010 93 S CB -0.545 62.667 63.200 0.021 0.000 0.891 93 S HN 0.848 nan 8.310 nan 0.000 0.442 94 A N 1.384 124.226 122.820 0.036 0.000 1.908 94 A HA 0.095 4.342 4.320 -0.121 0.000 0.218 94 A C 2.450 180.039 177.584 0.008 0.000 1.181 94 A CA 2.061 54.116 52.037 0.031 0.000 0.627 94 A CB -1.386 17.619 19.000 0.008 0.000 0.818 94 A HN 0.773 nan 8.150 nan 0.000 0.445 95 A N -0.198 122.611 122.820 -0.017 0.000 1.902 95 A HA 0.163 4.411 4.320 -0.121 0.000 0.217 95 A C 2.532 179.985 177.584 -0.219 0.000 1.181 95 A CA 2.137 54.148 52.037 -0.042 0.000 0.623 95 A CB -1.081 17.983 19.000 0.106 0.000 0.818 95 A HN 1.089 nan 8.150 nan 0.000 0.443 96 A N -1.281 121.194 122.820 -0.575 0.000 1.883 96 A HA -0.131 4.117 4.320 -0.121 0.000 0.217 96 A C 2.097 179.360 177.584 -0.535 0.000 1.186 96 A CA 1.695 53.153 52.037 -0.964 0.000 0.624 96 A CB -0.887 17.370 19.000 -1.237 0.000 0.822 96 A HN 0.598 nan 8.150 nan 0.000 0.444 97 Y N -0.238 119.905 120.300 -0.262 0.000 2.293 97 Y HA -0.000 4.472 4.550 -0.129 0.000 0.291 97 Y C 2.836 178.658 175.900 -0.129 0.000 1.137 97 Y CA 0.765 58.768 58.100 -0.162 0.000 1.202 97 Y CB -0.350 38.036 38.460 -0.124 0.000 0.990 97 Y HN 0.343 nan 8.280 nan 0.000 0.537 98 A N 0.028 122.840 122.820 -0.014 0.000 1.898 98 A HA -0.105 4.142 4.320 -0.121 0.000 0.216 98 A C 2.432 179.975 177.584 -0.068 0.000 1.181 98 A CA 1.637 53.649 52.037 -0.041 0.000 0.620 98 A CB -1.151 17.808 19.000 -0.068 0.000 0.819 98 A HN 0.380 nan 8.150 nan 0.000 0.442 99 A N -0.187 122.575 122.820 -0.097 0.000 1.902 99 A HA -0.149 4.099 4.320 -0.121 0.000 0.217 99 A C 2.178 179.715 177.584 -0.079 0.000 1.181 99 A CA 2.105 54.096 52.037 -0.077 0.000 0.623 99 A CB -0.441 18.523 19.000 -0.062 0.000 0.818 99 A HN 0.445 nan 8.150 nan 0.000 0.443 100 R N 0.268 120.694 120.500 -0.123 0.000 2.096 100 R HA -0.018 4.249 4.340 -0.121 0.000 0.235 100 R C 1.926 178.191 176.300 -0.058 0.000 1.127 100 R CA 1.892 57.927 56.100 -0.109 0.000 0.968 100 R CB -0.774 29.413 30.300 -0.188 0.000 0.861 100 R HN 0.388 nan 8.270 nan 0.000 0.440 101 A N -1.132 121.663 122.820 -0.041 0.000 2.169 101 A HA 0.275 4.522 4.320 -0.121 0.000 0.212 101 A C 1.400 178.968 177.584 -0.026 0.000 1.153 101 A CA 0.757 52.780 52.037 -0.024 0.000 0.756 101 A CB -0.488 18.506 19.000 -0.009 0.000 0.813 101 A HN 0.578 nan 8.150 nan 0.000 0.471 102 G N -1.262 107.518 108.800 -0.033 0.000 2.149 102 G HA2 -0.194 3.694 3.960 -0.121 0.000 0.235 102 G HA3 -0.194 3.694 3.960 -0.121 0.000 0.235 102 G C -0.042 174.839 174.900 -0.032 0.000 1.018 102 G CA 0.418 45.501 45.100 -0.029 0.000 0.728 102 G HN 0.443 nan 8.290 nan 0.000 0.508 103 L N -0.336 120.861 121.223 -0.043 0.000 2.334 103 L HA 0.706 4.973 4.340 -0.121 0.000 0.270 103 L C 0.904 177.711 176.870 -0.105 0.000 1.018 103 L CA -1.432 53.374 54.840 -0.055 0.000 0.811 103 L CB 1.007 43.038 42.059 -0.045 0.000 1.271 103 L HN -0.026 nan 8.230 nan 0.000 0.443 104 R N 1.053 121.458 120.500 -0.158 0.000 2.500 104 R HA 0.694 4.961 4.340 -0.121 0.000 0.275 104 R C -0.627 175.378 176.300 -0.492 0.000 1.051 104 R CA -0.523 55.378 56.100 -0.332 0.000 1.088 104 R CB 1.275 31.338 30.300 -0.395 0.000 1.063 104 R HN 0.700 nan 8.270 nan 0.000 0.511 105 A N 2.381 124.849 122.820 -0.586 0.000 2.359 105 A HA 0.635 4.882 4.320 -0.121 0.000 0.303 105 A C -1.578 175.691 177.584 -0.523 0.000 1.066 105 A CA -0.650 51.122 52.037 -0.442 0.000 0.730 105 A CB 0.912 19.808 19.000 -0.173 0.000 1.211 105 A HN 0.579 nan 8.150 nan 0.000 0.439 106 Y N 0.861 121.167 120.300 0.010 0.000 2.409 106 Y HA 0.566 5.045 4.550 -0.119 0.000 0.343 106 Y C -0.155 175.752 175.900 0.011 0.000 0.973 106 Y CA -1.140 56.962 58.100 0.004 0.000 1.064 106 Y CB 2.259 40.712 38.460 -0.011 0.000 1.207 106 Y HN 0.366 nan 8.280 nan 0.000 0.452 107 V N 5.255 125.270 119.914 0.167 0.000 2.407 107 V HA 0.408 4.455 4.120 -0.121 0.000 0.291 107 V C -0.536 175.611 176.094 0.088 0.000 1.018 107 V CA -0.833 61.530 62.300 0.105 0.000 0.842 107 V CB 1.385 33.256 31.823 0.080 0.000 0.996 107 V HN 0.602 nan 8.190 nan 0.000 0.426 108 L N 6.753 128.016 121.223 0.067 0.000 2.287 108 L HA 0.701 4.968 4.340 -0.121 0.000 0.287 108 L C -0.758 176.137 176.870 0.041 0.000 1.022 108 L CA -0.269 54.594 54.840 0.039 0.000 0.814 108 L CB 1.400 43.464 42.059 0.009 0.000 1.217 108 L HN 0.457 nan 8.230 nan 0.000 0.420 109 L N 4.640 125.895 121.223 0.053 0.000 2.424 109 L HA 0.612 4.879 4.340 -0.121 0.000 0.258 109 L C -2.506 174.411 176.870 0.078 0.000 0.995 109 L CA -1.967 52.925 54.840 0.086 0.000 0.821 109 L CB 2.882 45.001 42.059 0.101 0.000 1.383 109 L HN 0.341 nan 8.230 nan 0.000 0.410 110 P HA 0.047 nan 4.420 nan 0.000 0.275 110 P C -0.159 177.184 177.300 0.072 0.000 1.227 110 P CA -0.408 62.747 63.100 0.092 0.000 0.781 110 P CB 1.459 33.241 31.700 0.138 0.000 0.906 111 K N 3.667 124.097 120.400 0.051 0.000 2.189 111 K HA -0.190 4.058 4.320 -0.121 0.000 0.207 111 K C 1.986 178.610 176.600 0.040 0.000 1.046 111 K CA 2.472 58.782 56.287 0.039 0.000 0.928 111 K CB -1.296 31.222 32.500 0.030 0.000 0.720 111 K HN 0.630 nan 8.250 nan 0.000 0.458 112 G N -0.868 107.960 108.800 0.046 0.000 2.448 112 G HA2 -0.089 3.799 3.960 -0.121 0.000 0.218 112 G HA3 -0.089 3.799 3.960 -0.121 0.000 0.218 112 G C 1.418 176.340 174.900 0.037 0.000 1.135 112 G CA 0.559 45.682 45.100 0.039 0.000 0.784 112 G HN 0.425 nan 8.290 nan 0.000 0.543 113 A N -0.082 122.770 122.820 0.053 0.000 2.251 113 A HA 0.512 4.760 4.320 -0.121 0.000 0.209 113 A C 0.796 178.404 177.584 0.041 0.000 1.187 113 A CA -0.053 52.012 52.037 0.046 0.000 0.823 113 A CB 0.098 19.144 19.000 0.078 0.000 0.846 113 A HN 0.126 nan 8.150 nan 0.000 0.486 114 V N 0.631 120.569 119.914 0.040 0.000 2.555 114 V HA 0.490 4.537 4.120 -0.121 0.000 0.286 114 V C 0.358 176.466 176.094 0.023 0.000 1.044 114 V CA 0.615 62.934 62.300 0.033 0.000 1.026 114 V CB 0.722 32.564 31.823 0.032 0.000 0.981 114 V HN 0.578 nan 8.190 nan 0.000 0.480 115 A N 5.255 128.087 122.820 0.019 0.000 2.579 115 A HA 0.480 4.727 4.320 -0.121 0.000 0.288 115 A C 0.531 178.121 177.584 0.010 0.000 1.079 115 A CA -0.506 51.539 52.037 0.013 0.000 0.889 115 A CB 0.484 19.490 19.000 0.010 0.000 1.439 115 A HN 0.492 nan 8.150 nan 0.000 0.399 116 I N 1.826 122.401 120.570 0.008 0.000 2.147 116 I HA -0.328 3.769 4.170 -0.121 0.000 0.245 116 I C 2.516 178.633 176.117 0.000 0.000 1.059 116 I CA 2.706 64.008 61.300 0.004 0.000 1.320 116 I CB -1.739 36.263 38.000 0.002 0.000 1.021 116 I HN 0.739 nan 8.210 nan 0.000 0.415 117 G N 0.988 109.789 108.800 0.001 0.000 2.476 117 G HA2 -0.281 3.606 3.960 -0.121 0.000 0.218 117 G HA3 -0.281 3.606 3.960 -0.121 0.000 0.218 117 G C 1.728 176.627 174.900 -0.002 0.000 1.164 117 G CA 0.809 45.908 45.100 -0.001 0.000 0.768 117 G HN 0.428 nan 8.290 nan 0.000 0.560 118 K N -0.379 120.022 120.400 0.002 0.000 2.486 118 K HA 0.261 4.509 4.320 -0.121 0.000 0.194 118 K C 1.710 178.315 176.600 0.009 0.000 1.033 118 K CA 0.192 56.482 56.287 0.004 0.000 1.004 118 K CB 0.101 32.605 32.500 0.006 0.000 0.798 118 K HN 0.315 nan 8.250 nan 0.000 0.495 119 L N -0.192 121.035 121.223 0.007 0.000 2.817 119 L HA 0.041 4.308 4.340 -0.121 0.000 0.248 119 L C 2.025 178.891 176.870 -0.006 0.000 1.133 119 L CA -0.004 54.843 54.840 0.011 0.000 0.935 119 L CB 0.274 42.345 42.059 0.019 0.000 1.266 119 L HN 0.091 nan 8.230 nan 0.000 0.535 120 S N 0.008 115.695 115.700 -0.022 0.000 2.374 120 S HA -0.338 4.059 4.470 -0.121 0.000 0.227 120 S C 1.855 176.396 174.600 -0.099 0.000 1.037 120 S CA 1.734 59.904 58.200 -0.048 0.000 1.024 120 S CB -0.347 62.825 63.200 -0.046 0.000 0.861 120 S HN 0.533 nan 8.310 nan 0.000 0.456 121 Q N 1.403 121.138 119.800 -0.108 0.000 2.046 121 Q HA -0.027 4.240 4.340 -0.121 0.000 0.200 121 Q C 2.365 178.222 176.000 -0.238 0.000 0.975 121 Q CA 1.356 57.019 55.803 -0.233 0.000 0.836 121 Q CB -0.609 28.058 28.738 -0.119 0.000 0.896 121 Q HN 0.708 nan 8.270 nan 0.000 0.428 122 A N 0.614 123.442 122.820 0.014 0.000 1.933 122 A HA -0.198 4.049 4.320 -0.121 0.000 0.218 122 A C 2.057 179.688 177.584 0.079 0.000 1.175 122 A CA 1.680 53.809 52.037 0.153 0.000 0.628 122 A CB -0.537 18.529 19.000 0.109 0.000 0.814 122 A HN 0.483 nan 8.150 nan 0.000 0.444 123 M N -1.083 118.516 119.600 -0.002 0.000 2.132 123 M HA -0.020 4.388 4.480 -0.121 0.000 0.263 123 M C 2.243 178.519 176.300 -0.039 0.000 1.065 123 M CA 1.497 56.792 55.300 -0.008 0.000 1.122 123 M CB -0.347 32.245 32.600 -0.015 0.000 1.365 123 M HN 0.518 nan 8.290 nan 0.000 0.411 124 I N -0.440 120.051 120.570 -0.131 0.000 2.493 124 I HA -0.297 3.801 4.170 -0.121 0.000 0.254 124 I C 1.776 177.823 176.117 -0.117 0.000 1.160 124 I CA 1.293 62.497 61.300 -0.160 0.000 1.445 124 I CB -0.036 37.813 38.000 -0.251 0.000 1.086 124 I HN 0.191 nan 8.210 nan 0.000 0.433 125 Y N 1.319 121.604 120.300 -0.026 0.000 2.483 125 Y HA -0.018 4.451 4.550 -0.135 0.000 0.291 125 Y C 1.999 177.874 175.900 -0.042 0.000 1.143 125 Y CA 0.771 58.848 58.100 -0.037 0.000 1.289 125 Y CB -0.653 37.784 38.460 -0.038 0.000 0.983 125 Y HN 0.408 nan 8.280 nan 0.000 0.556 126 G N -1.484 107.376 108.800 0.101 0.000 2.175 126 G HA2 -0.076 3.812 3.960 -0.121 0.000 0.182 126 G HA3 -0.076 3.812 3.960 -0.121 0.000 0.182 126 G C 0.261 175.167 174.900 0.011 0.000 1.003 126 G CA -0.282 44.840 45.100 0.038 0.000 0.666 126 G HN 0.576 nan 8.290 nan 0.000 0.506 127 A N 0.009 122.848 122.820 0.032 0.000 2.477 127 A HA 0.641 4.889 4.320 -0.121 0.000 0.246 127 A C 0.352 177.949 177.584 0.022 0.000 1.078 127 A CA 0.432 52.471 52.037 0.004 0.000 0.770 127 A CB 0.386 19.409 19.000 0.039 0.000 1.011 127 A HN 0.234 nan 8.150 nan 0.000 0.494 128 K N 1.787 122.208 120.400 0.036 0.000 2.264 128 K HA 0.461 4.709 4.320 -0.121 0.000 0.277 128 K C -0.782 175.888 176.600 0.116 0.000 1.067 128 K CA -0.079 56.267 56.287 0.098 0.000 0.900 128 K CB 1.209 33.820 32.500 0.184 0.000 1.124 128 K HN 0.360 nan 8.250 nan 0.000 0.469 129 V N 4.947 124.907 119.914 0.076 0.000 2.407 129 V HA 0.355 4.402 4.120 -0.121 0.000 0.278 129 V C -0.400 175.727 176.094 0.055 0.000 1.037 129 V CA -0.921 61.420 62.300 0.067 0.000 0.900 129 V CB 1.062 32.915 31.823 0.049 0.000 0.983 129 V HN 0.455 nan 8.190 nan 0.000 0.459 130 L N 4.203 125.457 121.223 0.052 0.000 2.322 130 L HA 0.705 4.972 4.340 -0.121 0.000 0.281 130 L C 0.433 177.321 176.870 0.030 0.000 1.014 130 L CA -0.223 54.637 54.840 0.032 0.000 0.815 130 L CB 1.704 43.773 42.059 0.017 0.000 1.247 130 L HN 0.737 nan 8.230 nan 0.000 0.421 131 A N 5.471 128.306 122.820 0.025 0.000 2.650 131 A HA 0.477 4.724 4.320 -0.121 0.000 0.320 131 A C -0.107 177.490 177.584 0.022 0.000 1.466 131 A CA -0.494 51.560 52.037 0.027 0.000 1.099 131 A CB -0.627 18.387 19.000 0.025 0.000 1.136 131 A HN 0.487 nan 8.150 nan 0.000 0.532 132 I N 2.232 122.816 120.570 0.023 0.000 2.505 132 I HA 0.009 4.106 4.170 -0.121 0.000 0.287 132 I C 0.921 177.051 176.117 0.022 0.000 1.104 132 I CA 0.256 61.565 61.300 0.016 0.000 1.387 132 I CB 0.301 38.306 38.000 0.010 0.000 1.404 132 I HN 0.710 nan 8.210 nan 0.000 0.528 133 Q N 5.600 125.409 119.800 0.016 0.000 2.962 133 Q HA 0.421 4.688 4.340 -0.121 0.000 0.251 133 Q C 0.054 176.066 176.000 0.020 0.000 1.380 133 Q CA 0.016 55.830 55.803 0.019 0.000 0.926 133 Q CB -0.194 28.552 28.738 0.014 0.000 1.704 133 Q HN 0.895 nan 8.270 nan 0.000 0.563 134 G N -0.402 108.415 108.800 0.028 0.000 2.490 134 G HA2 0.390 4.277 3.960 -0.121 0.000 0.308 134 G HA3 0.390 4.277 3.960 -0.121 0.000 0.308 134 G C -0.799 174.130 174.900 0.049 0.000 1.286 134 G CA -0.163 44.955 45.100 0.030 0.000 0.825 134 G HN 0.376 nan 8.290 nan 0.000 0.479 135 T N -2.044 112.543 114.554 0.054 0.000 2.824 135 T HA 0.461 4.738 4.350 -0.121 0.000 0.277 135 T C 1.193 175.967 174.700 0.124 0.000 0.975 135 T CA 0.197 62.353 62.100 0.094 0.000 0.966 135 T CB 1.142 70.063 68.868 0.088 0.000 1.054 135 T HN 0.691 nan 8.240 nan 0.000 0.533 136 F N 0.914 120.877 119.950 0.022 0.000 2.075 136 F HA -0.034 4.419 4.527 -0.122 0.000 0.297 136 F C 2.056 177.873 175.800 0.028 0.000 1.113 136 F CA 1.859 59.874 58.000 0.025 0.000 1.218 136 F CB -0.537 38.479 39.000 0.028 0.000 0.984 136 F HN 0.604 nan 8.300 nan 0.000 0.472 137 D N -0.168 120.230 120.400 -0.004 0.000 2.224 137 D HA -0.160 4.407 4.640 -0.121 0.000 0.205 137 D C 1.701 177.938 176.300 -0.105 0.000 0.965 137 D CA 1.257 55.185 54.000 -0.119 0.000 0.852 137 D CB -0.421 40.407 40.800 0.046 0.000 0.947 137 D HN 0.387 nan 8.370 nan 0.000 0.494 138 D N 0.490 120.863 120.400 -0.044 0.000 2.149 138 D HA -0.120 4.447 4.640 -0.121 0.000 0.198 138 D C 1.798 178.058 176.300 -0.067 0.000 0.990 138 D CA 1.316 55.296 54.000 -0.034 0.000 0.839 138 D CB 0.109 40.909 40.800 -0.000 0.000 0.948 138 D HN 0.124 nan 8.370 nan 0.000 0.460 139 A N -0.660 122.091 122.820 -0.116 0.000 2.095 139 A HA 0.160 4.408 4.320 -0.121 0.000 0.212 139 A C 2.190 179.676 177.584 -0.164 0.000 1.162 139 A CA -0.032 51.937 52.037 -0.115 0.000 0.753 139 A CB -0.251 18.694 19.000 -0.091 0.000 0.840 139 A HN 0.266 nan 8.150 nan 0.000 0.468 140 L N -0.076 120.983 121.223 -0.275 0.000 2.141 140 L HA -0.152 4.115 4.340 -0.121 0.000 0.209 140 L C 2.062 178.859 176.870 -0.122 0.000 1.094 140 L CA 0.827 55.518 54.840 -0.248 0.000 0.763 140 L CB -0.611 41.229 42.059 -0.365 0.000 0.908 140 L HN 0.404 nan 8.230 nan 0.000 0.437 141 N N 0.687 119.329 118.700 -0.097 0.000 2.104 141 N HA -0.176 4.492 4.740 -0.121 0.000 0.190 141 N C 1.886 177.376 175.510 -0.033 0.000 1.024 141 N CA 1.453 54.474 53.050 -0.049 0.000 0.853 141 N CB -0.150 38.315 38.487 -0.037 0.000 1.008 141 N HN 0.355 nan 8.380 nan 0.000 0.424 142 I N 0.552 121.099 120.570 -0.039 0.000 2.226 142 I HA -0.195 3.902 4.170 -0.121 0.000 0.245 142 I C 2.136 178.246 176.117 -0.012 0.000 1.100 142 I CA 0.671 61.959 61.300 -0.021 0.000 1.374 142 I CB -0.265 37.718 38.000 -0.027 0.000 1.057 142 I HN -0.097 nan 8.210 nan 0.000 0.413 143 V N 1.018 120.915 119.914 -0.028 0.000 2.332 143 V HA -0.303 3.745 4.120 -0.121 0.000 0.248 143 V C 2.670 178.770 176.094 0.010 0.000 1.055 143 V CA 2.054 64.348 62.300 -0.010 0.000 1.038 143 V CB -0.795 31.010 31.823 -0.029 0.000 0.651 143 V HN 0.438 nan 8.190 nan 0.000 0.450 144 R N 0.323 120.822 120.500 -0.003 0.000 2.073 144 R HA -0.178 4.089 4.340 -0.121 0.000 0.234 144 R C 2.386 178.699 176.300 0.022 0.000 1.134 144 R CA 1.726 57.831 56.100 0.009 0.000 0.952 144 R CB -0.201 30.098 30.300 -0.001 0.000 0.850 144 R HN 0.457 nan 8.270 nan 0.000 0.433 145 K N 0.167 120.580 120.400 0.021 0.000 2.147 145 K HA -0.118 4.129 4.320 -0.121 0.000 0.205 145 K C 2.074 178.718 176.600 0.074 0.000 1.049 145 K CA 1.478 57.783 56.287 0.031 0.000 0.936 145 K CB -0.105 32.412 32.500 0.028 0.000 0.722 145 K HN 0.307 nan 8.250 nan 0.000 0.446 146 I N 0.379 121.012 120.570 0.106 0.000 2.252 146 I HA -0.156 3.942 4.170 -0.121 0.000 0.245 146 I C 2.477 178.714 176.117 0.201 0.000 1.102 146 I CA 1.275 62.701 61.300 0.211 0.000 1.385 146 I CB -0.559 37.507 38.000 0.109 0.000 1.064 146 I HN 0.243 nan 8.210 nan 0.000 0.414 147 G N 0.354 109.220 108.800 0.111 0.000 2.443 147 G HA2 -0.172 3.716 3.960 -0.121 0.000 0.219 147 G HA3 -0.172 3.716 3.960 -0.121 0.000 0.219 147 G C 1.494 176.428 174.900 0.056 0.000 1.131 147 G CA 0.379 45.534 45.100 0.091 0.000 0.775 147 G HN 0.428 nan 8.290 nan 0.000 0.547 148 E N 0.344 120.561 120.200 0.028 0.000 2.170 148 E HA -0.002 4.275 4.350 -0.121 0.000 0.191 148 E C 1.787 178.343 176.600 -0.073 0.000 0.981 148 E CA 0.432 56.824 56.400 -0.013 0.000 0.830 148 E CB 0.064 29.754 29.700 -0.018 0.000 0.775 148 E HN 0.307 nan 8.360 nan 0.000 0.470 149 N N -0.464 118.160 118.700 -0.126 0.000 2.356 149 N HA 0.095 4.762 4.740 -0.121 0.000 0.178 149 N C -0.354 174.745 175.510 -0.687 0.000 1.075 149 N CA 0.460 53.266 53.050 -0.408 0.000 0.889 149 N CB 0.653 38.819 38.487 -0.535 0.000 0.999 149 N HN -0.030 nan 8.380 nan 0.000 0.464 150 F N 0.419 120.370 119.950 0.003 0.000 2.603 150 F HA 0.394 4.848 4.527 -0.121 0.000 0.317 150 F C -1.896 173.917 175.800 0.022 0.000 1.066 150 F CA -2.178 55.828 58.000 0.009 0.000 0.941 150 F CB 1.576 40.577 39.000 0.001 0.000 1.291 150 F HN -0.228 nan 8.300 nan 0.000 0.472 151 P HA 0.117 nan 4.420 nan 0.000 0.225 151 P C -0.832 176.554 177.300 0.144 0.000 1.768 151 P CA 0.379 63.564 63.100 0.142 0.000 0.943 151 P CB -0.041 31.727 31.700 0.114 0.000 1.936 152 V N 0.975 120.986 119.914 0.162 0.000 2.459 152 V HA 0.256 4.304 4.120 -0.121 0.000 0.295 152 V C 0.415 176.579 176.094 0.118 0.000 1.029 152 V CA -0.725 61.667 62.300 0.153 0.000 0.874 152 V CB 1.957 33.889 31.823 0.183 0.000 0.985 152 V HN 0.103 nan 8.190 nan 0.000 0.438 153 E N 4.523 124.781 120.200 0.097 0.000 2.152 153 E HA 0.345 4.623 4.350 -0.121 0.000 0.285 153 E C -0.531 176.112 176.600 0.071 0.000 1.043 153 E CA -0.089 56.357 56.400 0.077 0.000 0.839 153 E CB 0.629 30.366 29.700 0.061 0.000 1.069 153 E HN 0.567 nan 8.360 nan 0.000 0.399 154 I N 5.403 126.011 120.570 0.064 0.000 2.452 154 I HA 0.013 4.110 4.170 -0.121 0.000 0.287 154 I C 0.627 176.763 176.117 0.033 0.000 1.079 154 I CA -0.318 61.011 61.300 0.047 0.000 1.387 154 I CB 0.862 38.884 38.000 0.037 0.000 1.404 154 I HN 0.506 nan 8.210 nan 0.000 0.522 155 V N 2.499 122.426 119.914 0.022 0.000 3.043 155 V HA 0.291 4.339 4.120 -0.121 0.000 0.357 155 V C 0.722 176.802 176.094 -0.023 0.000 1.372 155 V CA -0.626 61.677 62.300 0.005 0.000 1.214 155 V CB -1.016 30.811 31.823 0.005 0.000 1.224 155 V HN 0.628 nan 8.190 nan 0.000 0.507 156 N N 1.226 119.905 118.700 -0.035 0.000 2.294 156 N HA 0.168 4.835 4.740 -0.121 0.000 0.275 156 N C 1.547 176.960 175.510 -0.161 0.000 1.291 156 N CA 0.667 53.673 53.050 -0.074 0.000 0.933 156 N CB 0.496 38.945 38.487 -0.063 0.000 1.096 156 N HN 0.314 nan 8.380 nan 0.000 0.525 157 S N -0.004 115.515 115.700 -0.302 0.000 2.442 157 S HA -0.097 4.300 4.470 -0.121 0.000 0.236 157 S C 1.838 176.057 174.600 -0.635 0.000 1.007 157 S CA 0.294 58.157 58.200 -0.561 0.000 0.965 157 S CB -0.201 62.389 63.200 -1.017 0.000 0.773 157 S HN 0.418 nan 8.310 nan 0.000 0.504 158 V N 2.403 122.056 119.914 -0.436 0.000 2.720 158 V HA -0.044 4.004 4.120 -0.121 0.000 0.256 158 V C 0.791 176.839 176.094 -0.076 0.000 1.082 158 V CA 0.990 63.206 62.300 -0.140 0.000 1.101 158 V CB -0.523 31.295 31.823 -0.009 0.000 0.693 158 V HN 0.427 nan 8.190 nan 0.000 0.479 159 N N 1.238 119.881 118.700 -0.095 0.000 2.416 159 N HA 0.078 4.745 4.740 -0.121 0.000 0.265 159 N C -1.337 174.112 175.510 -0.101 0.000 1.195 159 N CA -1.166 51.844 53.050 -0.067 0.000 0.943 159 N CB 1.536 40.018 38.487 -0.007 0.000 1.115 159 N HN 0.313 nan 8.380 nan 0.000 0.481 160 P HA -0.108 nan 4.420 nan 0.000 0.223 160 P C 0.567 177.739 177.300 -0.213 0.000 1.151 160 P CA 1.026 63.990 63.100 -0.227 0.000 0.787 160 P CB 0.058 31.566 31.700 -0.320 0.000 0.788 161 Y N 0.707 121.004 120.300 -0.006 0.000 2.509 161 Y HA 0.002 4.479 4.550 -0.122 0.000 0.293 161 Y C 2.730 178.611 175.900 -0.031 0.000 1.133 161 Y CA 0.591 58.681 58.100 -0.017 0.000 1.283 161 Y CB -0.927 37.517 38.460 -0.027 0.000 1.001 161 Y HN -0.097 nan 8.280 nan 0.000 0.555 162 R N -0.473 120.077 120.500 0.083 0.000 2.066 162 R HA -0.127 4.140 4.340 -0.121 0.000 0.232 162 R C 1.858 178.184 176.300 0.043 0.000 1.131 162 R CA 1.379 57.502 56.100 0.039 0.000 0.955 162 R CB -0.335 29.970 30.300 0.009 0.000 0.851 162 R HN 0.226 nan 8.270 nan 0.000 0.432 163 I N 1.403 121.994 120.570 0.036 0.000 2.252 163 I HA -0.200 3.898 4.170 -0.121 0.000 0.245 163 I C 2.197 178.309 176.117 -0.009 0.000 1.102 163 I CA 1.361 62.678 61.300 0.029 0.000 1.385 163 I CB -1.022 37.000 38.000 0.036 0.000 1.064 163 I HN 0.136 nan 8.210 nan 0.000 0.414 164 E N 0.869 121.078 120.200 0.015 0.000 2.058 164 E HA -0.165 4.112 4.350 -0.121 0.000 0.194 164 E C 2.309 178.899 176.600 -0.016 0.000 0.997 164 E CA 1.488 57.898 56.400 0.018 0.000 0.801 164 E CB -0.638 29.127 29.700 0.108 0.000 0.746 164 E HN 0.517 nan 8.360 nan 0.000 0.450 165 G N 0.887 109.693 108.800 0.010 0.000 2.408 165 G HA2 -0.272 3.615 3.960 -0.121 0.000 0.217 165 G HA3 -0.272 3.615 3.960 -0.121 0.000 0.217 165 G C 1.499 176.349 174.900 -0.083 0.000 1.150 165 G CA 0.463 45.553 45.100 -0.017 0.000 0.776 165 G HN 0.270 nan 8.290 nan 0.000 0.542 166 Q N 0.441 120.198 119.800 -0.071 0.000 2.291 166 Q HA -0.086 4.181 4.340 -0.121 0.000 0.206 166 Q C 2.410 178.186 176.000 -0.375 0.000 0.976 166 Q CA 1.302 57.042 55.803 -0.104 0.000 0.875 166 Q CB -0.136 28.630 28.738 0.047 0.000 0.927 166 Q HN 0.708 nan 8.270 nan 0.000 0.450 167 K N 0.471 120.598 120.400 -0.456 0.000 2.360 167 K HA -0.097 4.150 4.320 -0.121 0.000 0.201 167 K C 1.743 177.576 176.600 -1.279 0.000 1.046 167 K CA 1.629 57.427 56.287 -0.814 0.000 0.945 167 K CB -0.383 31.693 32.500 -0.706 0.000 0.750 167 K HN 0.127 nan 8.250 nan 0.000 0.464 168 T N -1.905 112.098 114.554 -0.918 0.000 2.977 168 T HA 0.041 4.318 4.350 -0.121 0.000 0.271 168 T C 2.071 176.319 174.700 -0.752 0.000 1.105 168 T CA 0.710 62.277 62.100 -0.888 0.000 1.116 168 T CB -0.116 68.590 68.868 -0.271 0.000 0.878 168 T HN 0.320 nan 8.240 nan 0.000 0.509 169 A N 1.661 124.011 122.820 -0.784 0.000 1.930 169 A HA 0.394 4.642 4.320 -0.121 0.000 0.217 169 A C 2.814 179.878 177.584 -0.866 0.000 1.175 169 A CA 1.533 53.148 52.037 -0.703 0.000 0.627 169 A CB -1.312 17.196 19.000 -0.820 0.000 0.815 169 A HN 0.726 nan 8.150 nan 0.000 0.443 170 A N -0.827 121.182 122.820 -1.350 0.000 1.930 170 A HA 0.047 4.295 4.320 -0.121 0.000 0.217 170 A C 1.871 178.956 177.584 -0.832 0.000 1.175 170 A CA 1.475 52.730 52.037 -1.302 0.000 0.627 170 A CB -0.709 17.138 19.000 -1.923 0.000 0.815 170 A HN 0.417 nan 8.150 nan 0.000 0.443 171 F N 0.511 119.855 119.950 -1.010 0.000 2.095 171 F HA -0.137 4.317 4.527 -0.122 0.000 0.298 171 F C 2.375 177.887 175.800 -0.481 0.000 1.104 171 F CA 1.276 58.593 58.000 -1.138 0.000 1.232 171 F CB -1.165 36.965 39.000 -1.450 0.000 0.987 171 F HN 0.363 nan 8.300 nan 0.000 0.475 172 E N 0.151 120.280 120.200 -0.117 0.000 2.077 172 E HA -0.186 4.091 4.350 -0.121 0.000 0.193 172 E C 2.397 179.021 176.600 0.040 0.000 0.989 172 E CA 1.235 57.676 56.400 0.068 0.000 0.800 172 E CB -0.322 29.403 29.700 0.041 0.000 0.746 172 E HN 0.360 nan 8.360 nan 0.000 0.452 173 I N 0.648 121.210 120.570 -0.013 0.000 2.179 173 I HA -0.323 3.774 4.170 -0.121 0.000 0.242 173 I C 2.366 178.542 176.117 0.099 0.000 1.088 173 I CA 0.779 62.118 61.300 0.064 0.000 1.357 173 I CB -0.199 37.892 38.000 0.153 0.000 1.051 173 I HN 0.263 nan 8.210 nan 0.000 0.409 174 C N 0.461 119.840 119.300 0.130 0.000 2.425 174 C HA -0.153 4.234 4.460 -0.121 0.000 0.277 174 C C 2.410 177.542 174.990 0.238 0.000 1.280 174 C CA 0.631 59.784 59.018 0.225 0.000 1.744 174 C CB -1.034 26.904 27.740 0.329 0.000 1.989 174 C HN 0.523 nan 8.230 nan 0.000 0.491 175 D N 0.434 120.984 120.400 0.249 0.000 2.117 175 D HA -0.087 4.480 4.640 -0.121 0.000 0.198 175 D C 2.239 178.624 176.300 0.141 0.000 0.982 175 D CA 1.565 55.710 54.000 0.242 0.000 0.828 175 D CB -0.622 40.351 40.800 0.288 0.000 0.967 175 D HN 0.411 nan 8.370 nan 0.000 0.464 176 T N 0.991 115.603 114.554 0.097 0.000 2.737 176 T HA -0.014 4.264 4.350 -0.121 0.000 0.265 176 T C 2.172 176.876 174.700 0.006 0.000 1.038 176 T CA 0.521 62.646 62.100 0.042 0.000 1.144 176 T CB -0.188 68.686 68.868 0.011 0.000 0.866 176 T HN 0.098 nan 8.240 nan 0.000 0.434 177 L N 0.097 121.309 121.223 -0.019 0.000 2.156 177 L HA 0.130 4.398 4.340 -0.121 0.000 0.208 177 L C 2.341 179.225 176.870 0.023 0.000 1.095 177 L CA 1.002 55.807 54.840 -0.059 0.000 0.770 177 L CB -0.623 41.385 42.059 -0.085 0.000 0.914 177 L HN 0.590 nan 8.230 nan 0.000 0.439 178 G N 0.021 108.863 108.800 0.070 0.000 2.217 178 G HA2 -0.288 3.599 3.960 -0.121 0.000 0.246 178 G HA3 -0.288 3.599 3.960 -0.121 0.000 0.246 178 G C 0.111 175.071 174.900 0.099 0.000 0.990 178 G CA 0.538 45.689 45.100 0.084 0.000 0.627 178 G HN 0.421 nan 8.290 nan 0.000 0.522 179 E N -0.618 119.646 120.200 0.107 0.000 2.437 179 E HA 0.752 5.030 4.350 -0.121 0.000 0.280 179 E C -0.044 176.633 176.600 0.130 0.000 1.044 179 E CA 0.333 56.806 56.400 0.121 0.000 0.826 179 E CB 0.507 30.264 29.700 0.095 0.000 1.358 179 E HN 1.249 nan 8.360 nan 0.000 0.459 180 A N 1.962 124.856 122.820 0.124 0.000 2.304 180 A HA 0.666 4.914 4.320 -0.121 0.000 0.271 180 A C -2.186 175.428 177.584 0.051 0.000 1.091 180 A CA -0.991 51.092 52.037 0.076 0.000 0.812 180 A CB -0.080 18.911 19.000 -0.016 0.000 1.056 180 A HN 0.508 nan 8.150 nan 0.000 0.489 181 P HA 0.196 nan 4.420 nan 0.000 0.276 181 P C -0.458 176.896 177.300 0.089 0.000 1.261 181 P CA -0.314 62.866 63.100 0.132 0.000 0.800 181 P CB 0.853 32.689 31.700 0.227 0.000 1.066 182 D N -0.799 119.715 120.400 0.190 0.000 2.183 182 D HA -0.040 4.527 4.640 -0.121 0.000 0.203 182 D C 0.062 176.321 176.300 -0.068 0.000 0.969 182 D CA 1.913 55.971 54.000 0.097 0.000 0.842 182 D CB -0.026 40.951 40.800 0.295 0.000 0.957 182 D HN 0.416 nan 8.370 nan 0.000 0.484 183 Y N -1.589 118.868 120.300 0.262 0.000 2.534 183 Y HA 0.350 4.826 4.550 -0.122 0.000 0.345 183 Y C -0.610 175.483 175.900 0.322 0.000 1.031 183 Y CA -1.124 57.147 58.100 0.285 0.000 1.022 183 Y CB 1.681 40.447 38.460 0.509 0.000 1.292 183 Y HN -0.219 nan 8.280 nan 0.000 0.459 184 H N 1.857 121.099 119.070 0.287 0.000 2.727 184 H HA 0.568 5.050 4.556 -0.125 0.000 0.330 184 H C -1.895 173.538 175.328 0.175 0.000 0.986 184 H CA -1.098 55.118 56.048 0.280 0.000 1.251 184 H CB 0.556 30.471 29.762 0.256 0.000 1.493 184 H HN 0.419 nan 8.280 nan 0.000 0.515 185 F N 5.698 125.400 119.950 -0.413 0.000 2.408 185 F HA 0.443 4.896 4.527 -0.123 0.000 0.344 185 F C -0.090 175.474 175.800 -0.393 0.000 1.112 185 F CA -0.580 57.297 58.000 -0.206 0.000 1.096 185 F CB 0.939 39.857 39.000 -0.135 0.000 1.129 185 F HN 0.456 nan 8.300 nan 0.000 0.486 186 I N 4.810 125.370 120.570 -0.018 0.000 2.841 186 I HA 0.458 4.555 4.170 -0.121 0.000 0.298 186 I C -2.823 173.317 176.117 0.039 0.000 1.304 186 I CA -2.536 58.712 61.300 -0.086 0.000 1.019 186 I CB 2.925 40.809 38.000 -0.194 0.000 1.282 186 I HN 0.264 nan 8.210 nan 0.000 0.432 187 P HA 0.287 nan 4.420 nan 0.000 0.277 187 P C -1.439 175.862 177.300 0.002 0.000 1.240 187 P CA -0.307 62.827 63.100 0.057 0.000 0.798 187 P CB 1.060 32.793 31.700 0.055 0.000 0.979 188 V N 2.196 122.106 119.914 -0.006 0.000 2.409 188 V HA 0.501 4.549 4.120 -0.121 0.000 0.290 188 V C 0.844 176.909 176.094 -0.048 0.000 1.017 188 V CA 0.056 62.326 62.300 -0.049 0.000 0.841 188 V CB 1.054 32.807 31.823 -0.116 0.000 1.003 188 V HN 0.803 nan 8.190 nan 0.000 0.426 189 G N 2.614 111.408 108.800 -0.010 0.000 2.534 189 G HA2 0.034 3.922 3.960 -0.121 0.000 0.224 189 G HA3 0.034 3.922 3.960 -0.121 0.000 0.224 189 G C 0.824 175.707 174.900 -0.027 0.000 1.822 189 G CA 0.138 45.230 45.100 -0.013 0.000 0.805 189 G HN 0.519 nan 8.290 nan 0.000 0.649 190 N N 0.860 119.582 118.700 0.037 0.000 2.467 190 N HA 0.136 4.804 4.740 -0.121 0.000 0.184 190 N C 1.460 177.018 175.510 0.080 0.000 1.106 190 N CA 0.942 54.034 53.050 0.070 0.000 0.892 190 N CB 0.642 39.200 38.487 0.119 0.000 0.969 190 N HN 0.559 nan 8.380 nan 0.000 0.454 191 A N -0.892 121.956 122.820 0.046 0.000 3.080 191 A HA -0.172 4.076 4.320 -0.121 0.000 0.254 191 A C 1.671 179.305 177.584 0.083 0.000 1.277 191 A CA 1.293 53.349 52.037 0.031 0.000 1.065 191 A CB -2.258 16.739 19.000 -0.005 0.000 1.160 191 A HN 0.397 nan 8.150 nan 0.000 0.886 192 G N -0.317 108.559 108.800 0.126 0.000 2.422 192 G HA2 -0.140 3.747 3.960 -0.121 0.000 0.218 192 G HA3 -0.140 3.747 3.960 -0.121 0.000 0.218 192 G C 1.182 176.155 174.900 0.121 0.000 1.140 192 G CA 1.492 46.677 45.100 0.141 0.000 0.775 192 G HN 0.653 nan 8.290 nan 0.000 0.545 193 N N 0.534 119.292 118.700 0.097 0.000 2.135 193 N HA -0.004 4.663 4.740 -0.121 0.000 0.186 193 N C 2.103 177.653 175.510 0.068 0.000 1.027 193 N CA 0.752 53.810 53.050 0.013 0.000 0.849 193 N CB -0.263 38.035 38.487 -0.316 0.000 1.002 193 N HN 0.346 nan 8.380 nan 0.000 0.425 194 I N 0.118 120.697 120.570 0.015 0.000 2.286 194 I HA -0.254 3.844 4.170 -0.121 0.000 0.248 194 I C 1.402 177.604 176.117 0.143 0.000 1.115 194 I CA 1.156 62.479 61.300 0.039 0.000 1.392 194 I CB -0.268 37.719 38.000 -0.022 0.000 1.065 194 I HN 0.118 nan 8.210 nan 0.000 0.418 195 T N 1.043 115.671 114.554 0.124 0.000 2.708 195 T HA -0.128 4.150 4.350 -0.121 0.000 0.266 195 T C 1.946 176.737 174.700 0.152 0.000 1.037 195 T CA 1.411 63.607 62.100 0.160 0.000 1.146 195 T CB -0.387 68.558 68.868 0.128 0.000 0.865 195 T HN 0.558 nan 8.240 nan 0.000 0.435 196 A N 0.430 123.304 122.820 0.090 0.000 1.877 196 A HA -0.092 4.155 4.320 -0.121 0.000 0.216 196 A C 2.072 179.575 177.584 -0.136 0.000 1.186 196 A CA 1.454 53.473 52.037 -0.031 0.000 0.620 196 A CB -1.110 17.858 19.000 -0.053 0.000 0.822 196 A HN 0.525 nan 8.150 nan 0.000 0.443 197 Y N -1.537 118.627 120.300 -0.226 0.000 2.165 197 Y HA -0.251 4.222 4.550 -0.128 0.000 0.286 197 Y C 2.351 178.104 175.900 -0.244 0.000 1.155 197 Y CA 1.435 59.286 58.100 -0.415 0.000 1.164 197 Y CB -0.465 37.816 38.460 -0.299 0.000 0.978 197 Y HN 0.617 nan 8.280 nan 0.000 0.513 198 W N 1.413 122.757 121.300 0.073 0.000 2.358 198 W HA -0.270 4.316 4.660 -0.124 0.000 0.303 198 W C 2.257 178.809 176.519 0.055 0.000 1.208 198 W CA 1.855 59.292 57.345 0.152 0.000 1.274 198 W CB -0.193 29.331 29.460 0.107 0.000 1.138 198 W HN 0.094 nan 8.180 nan 0.000 0.515 199 K N 0.328 120.665 120.400 -0.104 0.000 2.097 199 K HA -0.105 4.142 4.320 -0.121 0.000 0.205 199 K C 2.209 178.633 176.600 -0.292 0.000 1.050 199 K CA 1.796 57.952 56.287 -0.218 0.000 0.938 199 K CB -0.745 31.694 32.500 -0.102 0.000 0.718 199 K HN 0.135 nan 8.250 nan 0.000 0.442 200 G N 0.247 108.769 108.800 -0.463 0.000 2.402 200 G HA2 -0.193 3.695 3.960 -0.121 0.000 0.216 200 G HA3 -0.193 3.695 3.960 -0.121 0.000 0.216 200 G C 1.140 175.787 174.900 -0.421 0.000 1.162 200 G CA 0.448 45.112 45.100 -0.726 0.000 0.777 200 G HN 0.224 nan 8.290 nan 0.000 0.539 201 F N 1.264 121.038 119.950 -0.293 0.000 2.146 201 F HA 0.109 4.564 4.527 -0.120 0.000 0.298 201 F C 2.670 178.353 175.800 -0.196 0.000 1.096 201 F CA 1.083 58.965 58.000 -0.197 0.000 1.275 201 F CB -0.253 38.653 39.000 -0.157 0.000 1.008 201 F HN 0.053 nan 8.300 nan 0.000 0.480 202 K N -0.155 120.087 120.400 -0.263 0.000 2.097 202 K HA -0.151 4.096 4.320 -0.121 0.000 0.206 202 K C 2.039 178.678 176.600 0.065 0.000 1.049 202 K CA 1.088 57.239 56.287 -0.225 0.000 0.933 202 K CB -0.285 31.932 32.500 -0.472 0.000 0.717 202 K HN 0.165 nan 8.250 nan 0.000 0.442 203 I N 0.286 120.906 120.570 0.082 0.000 2.179 203 I HA -0.269 3.828 4.170 -0.121 0.000 0.242 203 I C 2.198 178.481 176.117 0.276 0.000 1.088 203 I CA 1.613 63.029 61.300 0.193 0.000 1.357 203 I CB -0.996 37.164 38.000 0.267 0.000 1.051 203 I HN 0.128 nan 8.210 nan 0.000 0.409 204 Y N -0.021 120.329 120.300 0.084 0.000 2.293 204 Y HA -0.268 4.211 4.550 -0.119 0.000 0.291 204 Y C 2.665 178.629 175.900 0.107 0.000 1.137 204 Y CA 1.094 59.229 58.100 0.059 0.000 1.202 204 Y CB -1.000 37.520 38.460 0.099 0.000 0.990 204 Y HN 0.226 nan 8.280 nan 0.000 0.537 205 Y N 0.758 121.152 120.300 0.156 0.000 2.184 205 Y HA -0.139 4.338 4.550 -0.122 0.000 0.290 205 Y C 2.062 177.985 175.900 0.037 0.000 1.129 205 Y CA 1.818 59.961 58.100 0.072 0.000 1.144 205 Y CB -0.386 38.092 38.460 0.028 0.000 0.995 205 Y HN 0.109 nan 8.280 nan 0.000 0.513 206 E N -0.008 120.181 120.200 -0.018 0.000 2.204 206 E HA -0.233 4.045 4.350 -0.121 0.000 0.195 206 E C 1.866 178.397 176.600 -0.114 0.000 0.990 206 E CA 1.228 57.558 56.400 -0.117 0.000 0.821 206 E CB -0.076 29.641 29.700 0.028 0.000 0.750 206 E HN 0.620 nan 8.360 nan 0.000 0.477 207 E N -0.455 119.712 120.200 -0.054 0.000 2.442 207 E HA -0.038 4.240 4.350 -0.121 0.000 0.195 207 E C 0.848 177.383 176.600 -0.109 0.000 1.030 207 E CA 0.536 56.898 56.400 -0.063 0.000 0.869 207 E CB 0.251 29.929 29.700 -0.037 0.000 0.857 207 E HN 0.291 nan 8.360 nan 0.000 0.505 208 G N 1.662 110.381 108.800 -0.135 0.000 2.132 208 G HA2 -0.301 3.586 3.960 -0.121 0.000 0.234 208 G HA3 -0.301 3.586 3.960 -0.121 0.000 0.234 208 G C 0.784 175.635 174.900 -0.082 0.000 0.989 208 G CA 0.511 45.537 45.100 -0.123 0.000 0.676 208 G HN 0.267 nan 8.290 nan 0.000 0.522 209 K N -0.378 119.960 120.400 -0.102 0.000 2.296 209 K HA 0.260 4.507 4.320 -0.121 0.000 0.200 209 K C 1.356 177.973 176.600 0.029 0.000 1.048 209 K CA 1.296 57.507 56.287 -0.127 0.000 0.966 209 K CB 0.069 32.292 32.500 -0.463 0.000 0.754 209 K HN 0.800 nan 8.250 nan 0.000 0.466 210 I N -2.851 117.788 120.570 0.115 0.000 2.730 210 I HA 0.242 4.339 4.170 -0.121 0.000 0.298 210 I C 0.781 177.014 176.117 0.194 0.000 1.089 210 I CA -0.818 60.591 61.300 0.182 0.000 1.041 210 I CB 2.185 40.348 38.000 0.271 0.000 1.235 210 I HN -0.178 nan 8.210 nan 0.000 0.423 211 T N 0.453 115.108 114.554 0.168 0.000 3.051 211 T HA 0.187 4.465 4.350 -0.121 0.000 0.255 211 T C 0.546 175.390 174.700 0.239 0.000 1.085 211 T CA 0.360 62.566 62.100 0.177 0.000 1.109 211 T CB -0.131 68.803 68.868 0.110 0.000 0.921 211 T HN 0.813 nan 8.240 nan 0.000 0.488 212 K N 0.358 120.863 120.400 0.176 0.000 2.400 212 K HA 0.701 4.948 4.320 -0.121 0.000 0.246 212 K C -1.525 175.070 176.600 -0.007 0.000 0.995 212 K CA -1.186 55.149 56.287 0.081 0.000 0.840 212 K CB 1.800 34.324 32.500 0.040 0.000 1.293 212 K HN 0.064 nan 8.250 nan 0.000 0.445 213 L N 2.338 123.489 121.223 -0.120 0.000 2.313 213 L HA 0.455 4.723 4.340 -0.121 0.000 0.283 213 L C -2.127 174.685 176.870 -0.097 0.000 1.013 213 L CA -2.277 52.484 54.840 -0.131 0.000 0.816 213 L CB 1.919 43.896 42.059 -0.137 0.000 1.236 213 L HN 0.630 nan 8.230 nan 0.000 0.419 214 P HA 0.096 nan 4.420 nan 0.000 0.271 214 P C -0.956 176.265 177.300 -0.131 0.000 1.218 214 P CA -0.351 62.607 63.100 -0.236 0.000 0.780 214 P CB 0.666 32.081 31.700 -0.474 0.000 0.901 215 R N 2.372 122.738 120.500 -0.222 0.000 2.267 215 R HA 0.304 4.571 4.340 -0.121 0.000 0.319 215 R C 0.325 176.562 176.300 -0.105 0.000 1.067 215 R CA -0.531 55.438 56.100 -0.219 0.000 0.936 215 R CB 0.300 30.399 30.300 -0.334 0.000 1.006 215 R HN 0.433 nan 8.270 nan 0.000 0.452 216 M N 4.501 123.996 119.600 -0.175 0.000 2.156 216 M HA 0.195 4.602 4.480 -0.121 0.000 0.345 216 M C -0.504 175.662 176.300 -0.223 0.000 1.398 216 M CA 0.178 55.404 55.300 -0.125 0.000 1.148 216 M CB 0.849 33.344 32.600 -0.175 0.000 1.663 216 M HN 0.354 nan 8.290 nan 0.000 0.464 217 M N 3.296 122.723 119.600 -0.289 0.000 2.060 217 M HA 0.404 4.811 4.480 -0.121 0.000 0.342 217 M C 0.560 176.593 176.300 -0.445 0.000 1.031 217 M CA -0.433 54.569 55.300 -0.495 0.000 0.981 217 M CB 0.180 32.240 32.600 -0.901 0.000 1.376 217 M HN 0.672 nan 8.290 nan 0.000 0.397 218 G N 1.904 110.386 108.800 -0.531 0.000 2.448 218 G HA2 0.580 4.467 3.960 -0.121 0.000 0.285 218 G HA3 0.580 4.467 3.960 -0.121 0.000 0.285 218 G C -1.803 172.619 174.900 -0.796 0.000 1.176 218 G CA -0.293 44.555 45.100 -0.420 0.000 0.852 218 G HN 0.703 nan 8.290 nan 0.000 0.530 219 W N -0.153 121.068 121.300 -0.131 0.000 2.957 219 W HA 0.467 5.054 4.660 -0.122 0.000 0.336 219 W C 0.020 176.482 176.519 -0.094 0.000 1.087 219 W CA -0.659 56.626 57.345 -0.100 0.000 1.235 219 W CB 1.811 31.239 29.460 -0.054 0.000 1.399 219 W HN 0.378 nan 8.180 nan 0.000 0.480 220 Q N 1.782 121.614 119.800 0.054 0.000 2.351 220 Q HA 0.789 5.057 4.340 -0.121 0.000 0.273 220 Q C -0.360 175.664 176.000 0.040 0.000 1.077 220 Q CA -1.162 54.639 55.803 -0.005 0.000 0.843 220 Q CB 2.478 31.148 28.738 -0.113 0.000 1.367 220 Q HN 0.547 nan 8.270 nan 0.000 0.449 221 A N 0.900 123.723 122.820 0.005 0.000 2.401 221 A HA 0.068 4.315 4.320 -0.121 0.000 0.259 221 A C 0.943 178.519 177.584 -0.014 0.000 1.103 221 A CA -0.132 51.910 52.037 0.007 0.000 0.789 221 A CB 0.391 19.385 19.000 -0.010 0.000 1.035 221 A HN 1.004 nan 8.150 nan 0.000 0.491 222 E N 2.349 122.550 120.200 0.001 0.000 2.113 222 E HA -0.257 4.020 4.350 -0.121 0.000 0.210 222 E C 1.692 178.274 176.600 -0.029 0.000 1.040 222 E CA 1.846 58.240 56.400 -0.010 0.000 0.847 222 E CB -0.195 29.508 29.700 0.003 0.000 0.755 222 E HN 0.859 nan 8.360 nan 0.000 0.459 223 G N -1.114 107.670 108.800 -0.025 0.000 3.026 223 G HA2 0.208 4.095 3.960 -0.121 0.000 0.208 223 G HA3 0.208 4.095 3.960 -0.121 0.000 0.208 223 G C 0.265 175.138 174.900 -0.045 0.000 1.169 223 G CA 0.399 45.482 45.100 -0.028 0.000 0.788 223 G HN 0.307 nan 8.290 nan 0.000 0.533 224 A N -0.342 122.439 122.820 -0.064 0.000 3.448 224 A HA 0.692 4.939 4.320 -0.121 0.000 0.232 224 A C 0.261 177.765 177.584 -0.134 0.000 1.018 224 A CA 0.310 52.293 52.037 -0.091 0.000 0.996 224 A CB 0.188 19.144 19.000 -0.074 0.000 1.283 224 A HN 0.770 nan 8.150 nan 0.000 0.586 225 A N 1.659 124.382 122.820 -0.161 0.000 3.201 225 A HA 0.645 4.892 4.320 -0.121 0.000 0.312 225 A C -1.224 176.178 177.584 -0.303 0.000 1.011 225 A CA -1.003 50.907 52.037 -0.211 0.000 0.987 225 A CB 0.155 19.060 19.000 -0.158 0.000 1.060 225 A HN 0.315 nan 8.150 nan 0.000 0.505 226 P HA -0.180 nan 4.420 nan 0.000 0.217 226 P C 1.510 178.504 177.300 -0.509 0.000 1.150 226 P CA 1.035 63.851 63.100 -0.473 0.000 0.832 226 P CB 0.146 31.507 31.700 -0.566 0.000 0.787 227 I N -0.663 119.505 120.570 -0.670 0.000 2.315 227 I HA -0.154 3.943 4.170 -0.121 0.000 0.248 227 I C 2.522 178.527 176.117 -0.187 0.000 1.117 227 I CA 1.039 62.048 61.300 -0.485 0.000 1.404 227 I CB -0.658 37.012 38.000 -0.551 0.000 1.071 227 I HN -0.190 nan 8.210 nan 0.000 0.419 228 V N 1.007 120.779 119.914 -0.236 0.000 2.358 228 V HA -0.239 3.808 4.120 -0.121 0.000 0.246 228 V C 2.358 178.371 176.094 -0.135 0.000 1.047 228 V CA 1.770 63.962 62.300 -0.181 0.000 1.035 228 V CB -0.676 31.033 31.823 -0.190 0.000 0.658 228 V HN 0.389 nan 8.190 nan 0.000 0.452 229 K N -0.333 119.946 120.400 -0.203 0.000 2.116 229 K HA 0.162 4.409 4.320 -0.121 0.000 0.203 229 K C 1.667 178.206 176.600 -0.102 0.000 1.052 229 K CA 1.019 57.159 56.287 -0.245 0.000 0.952 229 K CB -0.026 32.084 32.500 -0.650 0.000 0.729 229 K HN 0.565 nan 8.250 nan 0.000 0.446 230 G N 0.456 109.256 108.800 -0.001 0.000 2.184 230 G HA2 -0.215 3.672 3.960 -0.121 0.000 0.206 230 G HA3 -0.215 3.672 3.960 -0.121 0.000 0.206 230 G C -0.285 174.849 174.900 0.390 0.000 0.995 230 G CA 0.197 45.446 45.100 0.249 0.000 0.651 230 G HN 0.345 nan 8.290 nan 0.000 0.511 231 Y N -1.887 118.616 120.300 0.339 0.000 2.562 231 Y HA 0.786 5.264 4.550 -0.120 0.000 0.345 231 Y C -2.911 173.234 175.900 0.409 0.000 1.045 231 Y CA -3.340 54.946 58.100 0.310 0.000 1.028 231 Y CB 0.305 38.842 38.460 0.128 0.000 1.297 231 Y HN 0.032 nan 8.280 nan 0.000 0.463 232 P HA 0.063 nan 4.420 nan 0.000 0.268 232 P C -0.718 176.708 177.300 0.210 0.000 1.208 232 P CA 0.154 63.469 63.100 0.358 0.000 0.777 232 P CB 0.534 32.426 31.700 0.320 0.000 0.875 233 I N 2.732 123.353 120.570 0.084 0.000 2.354 233 I HA 0.179 4.276 4.170 -0.121 0.000 0.286 233 I C 1.315 177.463 176.117 0.052 0.000 1.007 233 I CA -0.654 60.676 61.300 0.052 0.000 1.167 233 I CB 1.304 39.285 38.000 -0.032 0.000 1.320 233 I HN 0.357 nan 8.210 nan 0.000 0.458 234 K N 5.724 126.166 120.400 0.069 0.000 2.009 234 K HA -0.112 4.135 4.320 -0.121 0.000 0.210 234 K C 0.221 176.832 176.600 0.019 0.000 1.049 234 K CA 1.898 58.214 56.287 0.048 0.000 0.929 234 K CB 0.030 32.560 32.500 0.050 0.000 0.714 234 K HN 0.598 nan 8.250 nan 0.000 0.440 235 N N 1.350 120.058 118.700 0.013 0.000 2.851 235 N HA 0.228 4.895 4.740 -0.121 0.000 0.248 235 N C -2.769 172.734 175.510 -0.012 0.000 1.221 235 N CA -1.456 51.592 53.050 -0.004 0.000 0.847 235 N CB 1.482 39.969 38.487 -0.000 0.000 1.150 235 N HN 0.143 nan 8.380 nan 0.000 0.507 236 P HA -0.032 nan 4.420 nan 0.000 0.265 236 P C -0.935 176.346 177.300 -0.032 0.000 1.193 236 P CA 0.165 63.244 63.100 -0.035 0.000 0.765 236 P CB 0.926 32.596 31.700 -0.050 0.000 0.823 237 Q N 1.095 120.878 119.800 -0.029 0.000 2.356 237 Q HA 0.667 4.934 4.340 -0.121 0.000 0.270 237 Q C -0.292 175.692 176.000 -0.027 0.000 1.058 237 Q CA -0.319 55.469 55.803 -0.025 0.000 0.802 237 Q CB 2.566 31.294 28.738 -0.016 0.000 1.303 237 Q HN 0.583 nan 8.270 nan 0.000 0.444 238 T N 0.452 114.990 114.554 -0.028 0.000 3.121 238 T HA 0.124 4.401 4.350 -0.121 0.000 0.377 238 T C -0.185 174.493 174.700 -0.035 0.000 1.820 238 T CA -0.509 61.574 62.100 -0.029 0.000 1.098 238 T CB 0.564 69.414 68.868 -0.031 0.000 1.681 238 T HN 0.476 nan 8.240 nan 0.000 0.492 239 I N 3.901 124.446 120.570 -0.041 0.000 2.493 239 I HA 0.383 4.481 4.170 -0.121 0.000 0.254 239 I C 1.609 177.682 176.117 -0.073 0.000 1.160 239 I CA 1.643 62.909 61.300 -0.056 0.000 1.445 239 I CB -0.233 37.727 38.000 -0.067 0.000 1.086 239 I HN 0.758 nan 8.210 nan 0.000 0.433 240 A N 0.098 122.878 122.820 -0.068 0.000 2.990 240 A HA 0.211 4.459 4.320 -0.121 0.000 0.282 240 A C 1.559 179.117 177.584 -0.044 0.000 1.688 240 A CA 0.360 52.357 52.037 -0.067 0.000 1.391 240 A CB -1.172 17.798 19.000 -0.051 0.000 1.112 240 A HN 0.434 nan 8.150 nan 0.000 0.588 241 T N 1.473 116.000 114.554 -0.045 0.000 2.680 241 T HA -0.300 3.978 4.350 -0.121 0.000 0.268 241 T C 2.209 176.896 174.700 -0.021 0.000 1.033 241 T CA 2.183 64.263 62.100 -0.033 0.000 1.152 241 T CB -0.217 68.632 68.868 -0.032 0.000 0.859 241 T HN 0.858 nan 8.240 nan 0.000 0.452 242 A N 1.343 124.156 122.820 -0.012 0.000 2.076 242 A HA -0.005 4.243 4.320 -0.121 0.000 0.220 242 A C 2.028 179.625 177.584 0.021 0.000 1.160 242 A CA 1.383 53.427 52.037 0.011 0.000 0.653 242 A CB -0.799 18.221 19.000 0.033 0.000 0.801 242 A HN 0.801 nan 8.150 nan 0.000 0.455 243 I N -4.578 115.995 120.570 0.005 0.000 3.936 243 I HA 0.337 4.434 4.170 -0.121 0.000 0.330 243 I C 0.522 176.621 176.117 -0.030 0.000 1.509 243 I CA -0.279 61.019 61.300 -0.003 0.000 1.126 243 I CB 0.144 38.145 38.000 0.002 0.000 1.115 243 I HN -0.010 nan 8.210 nan 0.000 0.424 244 K N 3.154 123.535 120.400 -0.031 0.000 2.278 244 K HA 0.328 4.575 4.320 -0.121 0.000 0.237 244 K C -0.752 175.819 176.600 -0.050 0.000 1.229 244 K CA -0.161 56.100 56.287 -0.043 0.000 1.155 244 K CB 0.171 32.647 32.500 -0.039 0.000 1.590 244 K HN 0.293 nan 8.250 nan 0.000 0.290 245 I N 1.933 122.465 120.570 -0.063 0.000 2.436 245 I HA 0.187 4.285 4.170 -0.121 0.000 0.289 245 I C 1.128 177.186 176.117 -0.098 0.000 1.010 245 I CA -0.533 60.727 61.300 -0.067 0.000 1.098 245 I CB 1.417 39.383 38.000 -0.057 0.000 1.266 245 I HN 0.531 nan 8.210 nan 0.000 0.434 246 G N 4.550 113.309 108.800 -0.068 0.000 2.662 246 G HA2 -0.100 3.788 3.960 -0.121 0.000 0.212 246 G HA3 -0.100 3.788 3.960 -0.121 0.000 0.212 246 G C 0.547 175.421 174.900 -0.042 0.000 1.141 246 G CA 0.235 45.298 45.100 -0.062 0.000 0.797 246 G HN 0.549 nan 8.290 nan 0.000 0.531 247 N N 0.605 119.310 118.700 0.009 0.000 2.725 247 N HA 0.274 4.941 4.740 -0.121 0.000 0.248 247 N C -2.861 172.732 175.510 0.139 0.000 1.402 247 N CA -1.494 51.644 53.050 0.147 0.000 0.766 247 N CB 1.428 40.051 38.487 0.227 0.000 1.223 247 N HN -0.094 nan 8.380 nan 0.000 0.515 248 P HA -0.091 nan 4.420 nan 0.000 0.260 248 P C 0.419 177.849 177.300 0.216 0.000 1.172 248 P CA 0.013 63.136 63.100 0.038 0.000 0.760 248 P CB 0.711 32.298 31.700 -0.187 0.000 0.773 249 Y N 3.558 123.924 120.300 0.110 0.000 2.224 249 Y HA -0.166 4.312 4.550 -0.120 0.000 0.289 249 Y C 1.727 177.708 175.900 0.135 0.000 1.146 249 Y CA 1.886 60.060 58.100 0.124 0.000 1.182 249 Y CB 0.095 38.611 38.460 0.092 0.000 0.983 249 Y HN 0.256 nan 8.280 nan 0.000 0.524 250 S N 0.696 116.555 115.700 0.265 0.000 2.561 250 S HA -0.026 4.372 4.470 -0.121 0.000 0.245 250 S C 1.075 175.789 174.600 0.190 0.000 1.001 250 S CA -0.567 57.752 58.200 0.197 0.000 1.002 250 S CB -0.510 62.819 63.200 0.214 0.000 0.805 250 S HN 0.578 nan 8.310 nan 0.000 0.458 251 W N 3.508 124.798 121.300 -0.018 0.000 2.301 251 W HA -0.236 4.353 4.660 -0.119 0.000 0.325 251 W C 2.005 178.500 176.519 -0.041 0.000 1.250 251 W CA 1.673 58.998 57.345 -0.035 0.000 1.261 251 W CB -0.656 28.776 29.460 -0.047 0.000 1.157 251 W HN 0.377 nan 8.180 nan 0.000 0.473 252 K N 0.338 120.875 120.400 0.228 0.000 2.009 252 K HA -0.221 4.026 4.320 -0.121 0.000 0.210 252 K C 2.279 178.932 176.600 0.088 0.000 1.049 252 K CA 2.885 59.221 56.287 0.083 0.000 0.929 252 K CB -0.644 31.852 32.500 -0.007 0.000 0.714 252 K HN 0.130 nan 8.250 nan 0.000 0.440 253 S N 0.202 115.957 115.700 0.092 0.000 2.423 253 S HA -0.056 4.341 4.470 -0.121 0.000 0.231 253 S C 2.168 176.817 174.600 0.082 0.000 1.014 253 S CA 0.807 59.062 58.200 0.093 0.000 0.965 253 S CB -0.269 62.995 63.200 0.107 0.000 0.785 253 S HN 0.443 nan 8.310 nan 0.000 0.495 254 A N 2.075 124.943 122.820 0.080 0.000 1.898 254 A HA 0.207 4.454 4.320 -0.121 0.000 0.216 254 A C 2.274 179.844 177.584 -0.023 0.000 1.181 254 A CA 1.168 53.219 52.037 0.023 0.000 0.620 254 A CB -0.781 18.222 19.000 0.006 0.000 0.819 254 A HN 0.519 nan 8.150 nan 0.000 0.442 255 L N -0.690 120.554 121.223 0.035 0.000 2.093 255 L HA -0.165 4.102 4.340 -0.121 0.000 0.208 255 L C 2.605 179.442 176.870 -0.055 0.000 1.085 255 L CA 1.799 56.640 54.840 0.000 0.000 0.755 255 L CB -0.347 41.754 42.059 0.070 0.000 0.904 255 L HN 0.462 nan 8.230 nan 0.000 0.435 256 K N 0.397 120.782 120.400 -0.026 0.000 2.097 256 K HA -0.156 4.092 4.320 -0.121 0.000 0.205 256 K C 2.131 178.642 176.600 -0.147 0.000 1.050 256 K CA 1.184 57.451 56.287 -0.033 0.000 0.938 256 K CB -0.022 32.504 32.500 0.043 0.000 0.718 256 K HN 0.254 nan 8.250 nan 0.000 0.442 257 A N 1.008 123.701 122.820 -0.210 0.000 1.898 257 A HA -0.067 4.181 4.320 -0.121 0.000 0.216 257 A C 2.309 179.436 177.584 -0.762 0.000 1.181 257 A CA 1.738 53.398 52.037 -0.628 0.000 0.620 257 A CB -0.739 18.093 19.000 -0.279 0.000 0.819 257 A HN 0.462 nan 8.150 nan 0.000 0.442 258 A N -1.108 121.461 122.820 -0.418 0.000 1.898 258 A HA -0.176 4.072 4.320 -0.121 0.000 0.216 258 A C 2.223 179.606 177.584 -0.334 0.000 1.181 258 A CA 1.726 53.542 52.037 -0.369 0.000 0.620 258 A CB -0.501 18.343 19.000 -0.260 0.000 0.819 258 A HN 0.544 nan 8.150 nan 0.000 0.442 259 Q N 0.206 119.853 119.800 -0.254 0.000 2.020 259 Q HA -0.207 4.061 4.340 -0.121 0.000 0.202 259 Q C 1.831 177.718 176.000 -0.189 0.000 0.982 259 Q CA 2.146 57.845 55.803 -0.174 0.000 0.838 259 Q CB -0.316 28.361 28.738 -0.102 0.000 0.899 259 Q HN 0.787 nan 8.270 nan 0.000 0.423 260 E N 0.374 120.440 120.200 -0.224 0.000 2.110 260 E HA -0.117 4.160 4.350 -0.121 0.000 0.193 260 E C 1.914 178.384 176.600 -0.216 0.000 0.988 260 E CA 1.392 57.728 56.400 -0.107 0.000 0.804 260 E CB -0.019 29.772 29.700 0.152 0.000 0.745 260 E HN 0.454 nan 8.360 nan 0.000 0.458 261 S N -0.575 114.699 115.700 -0.711 0.000 2.562 261 S HA 0.137 4.534 4.470 -0.121 0.000 0.221 261 S C 1.580 175.987 174.600 -0.323 0.000 0.975 261 S CA 0.358 58.135 58.200 -0.704 0.000 0.918 261 S CB 0.391 62.832 63.200 -1.265 0.000 0.772 261 S HN 0.353 nan 8.310 nan 0.000 0.531 262 G N 0.387 109.034 108.800 -0.254 0.000 2.176 262 G HA2 -0.087 3.801 3.960 -0.121 0.000 0.252 262 G HA3 -0.087 3.801 3.960 -0.121 0.000 0.252 262 G C 0.439 175.257 174.900 -0.135 0.000 1.024 262 G CA 0.110 45.122 45.100 -0.148 0.000 0.755 262 G HN 1.030 nan 8.290 nan 0.000 0.507 263 G N -0.993 107.680 108.800 -0.211 0.000 2.782 263 G HA2 0.787 4.674 3.960 -0.121 0.000 0.201 263 G HA3 0.787 4.674 3.960 -0.121 0.000 0.201 263 G C -0.092 174.687 174.900 -0.202 0.000 1.374 263 G CA 0.160 45.149 45.100 -0.185 0.000 1.039 263 G HN 0.859 nan 8.290 nan 0.000 0.576 264 K N -1.525 118.708 120.400 -0.278 0.000 2.660 264 K HA 0.366 4.614 4.320 -0.121 0.000 0.285 264 K C -1.978 174.347 176.600 -0.460 0.000 0.997 264 K CA -0.704 55.393 56.287 -0.316 0.000 0.861 264 K CB 1.628 33.955 32.500 -0.288 0.000 1.469 264 K HN 0.331 nan 8.250 nan 0.000 0.395 265 I N 2.656 122.966 120.570 -0.434 0.000 2.355 265 I HA 0.304 4.402 4.170 -0.121 0.000 0.288 265 I C -0.455 175.321 176.117 -0.568 0.000 0.999 265 I CA -0.571 60.416 61.300 -0.521 0.000 1.163 265 I CB 1.539 39.330 38.000 -0.349 0.000 1.316 265 I HN 0.562 nan 8.210 nan 0.000 0.454 266 D N 4.144 124.015 120.400 -0.883 0.000 2.687 266 D HA 0.798 5.365 4.640 -0.121 0.000 0.264 266 D C -1.145 174.907 176.300 -0.413 0.000 1.091 266 D CA -0.397 53.176 54.000 -0.711 0.000 1.123 266 D CB 2.648 42.864 40.800 -0.972 0.000 1.407 266 D HN 0.512 nan 8.370 nan 0.000 0.591 267 A N -0.115 122.655 122.820 -0.084 0.000 2.423 267 A HA 0.734 4.982 4.320 -0.121 0.000 0.304 267 A C -0.844 176.918 177.584 0.297 0.000 1.104 267 A CA -0.513 51.595 52.037 0.118 0.000 0.757 267 A CB 1.359 20.364 19.000 0.008 0.000 1.313 267 A HN 0.394 nan 8.150 nan 0.000 0.423 268 V N -0.840 119.210 119.914 0.228 0.000 3.007 268 V HA 0.845 4.892 4.120 -0.121 0.000 0.311 268 V C 0.144 176.279 176.094 0.068 0.000 1.120 268 V CA -0.283 62.101 62.300 0.140 0.000 0.980 268 V CB 1.110 32.982 31.823 0.082 0.000 1.033 268 V HN 1.410 nan 8.190 nan 0.000 0.429 269 S N 0.229 115.951 115.700 0.037 0.000 2.624 269 S HA 0.282 4.679 4.470 -0.121 0.000 0.263 269 S C 0.465 175.075 174.600 0.016 0.000 1.287 269 S CA 0.159 58.371 58.200 0.020 0.000 0.990 269 S CB 0.993 64.200 63.200 0.011 0.000 0.950 269 S HN 0.793 nan 8.310 nan 0.000 0.561 270 D N 0.986 121.391 120.400 0.008 0.000 2.178 270 D HA -0.011 4.557 4.640 -0.121 0.000 0.202 270 D C 2.003 178.313 176.300 0.016 0.000 0.974 270 D CA 1.247 55.248 54.000 0.002 0.000 0.841 270 D CB -0.415 40.381 40.800 -0.007 0.000 0.953 270 D HN 0.512 nan 8.370 nan 0.000 0.478 271 S N 0.329 116.042 115.700 0.021 0.000 2.356 271 S HA -0.136 4.261 4.470 -0.121 0.000 0.223 271 S C 1.775 176.412 174.600 0.062 0.000 1.032 271 S CA 0.901 59.123 58.200 0.036 0.000 1.005 271 S CB -0.140 63.069 63.200 0.015 0.000 0.867 271 S HN 0.371 nan 8.310 nan 0.000 0.449 272 E N 0.666 120.888 120.200 0.036 0.000 2.106 272 E HA -0.062 4.216 4.350 -0.121 0.000 0.192 272 E C 1.954 178.601 176.600 0.079 0.000 0.984 272 E CA 0.851 57.279 56.400 0.046 0.000 0.806 272 E CB -0.230 29.467 29.700 -0.006 0.000 0.750 272 E HN 0.472 nan 8.360 nan 0.000 0.458 273 I N 0.984 121.582 120.570 0.046 0.000 2.202 273 I HA -0.280 3.817 4.170 -0.121 0.000 0.242 273 I C 2.328 178.493 176.117 0.080 0.000 1.091 273 I CA 1.051 62.372 61.300 0.035 0.000 1.368 273 I CB -0.197 37.804 38.000 0.002 0.000 1.058 273 I HN 0.123 nan 8.210 nan 0.000 0.410 274 L N -0.562 120.714 121.223 0.089 0.000 2.083 274 L HA -0.260 4.008 4.340 -0.121 0.000 0.209 274 L C 2.701 179.701 176.870 0.217 0.000 1.083 274 L CA 1.399 56.335 54.840 0.159 0.000 0.752 274 L CB -0.782 41.349 42.059 0.121 0.000 0.899 274 L HN 0.281 nan 8.230 nan 0.000 0.433 275 Y N 0.906 121.242 120.300 0.060 0.000 2.145 275 Y HA -0.295 4.184 4.550 -0.118 0.000 0.286 275 Y C 2.486 178.398 175.900 0.020 0.000 1.145 275 Y CA 1.410 59.527 58.100 0.028 0.000 1.148 275 Y CB -0.280 38.175 38.460 -0.008 0.000 0.981 275 Y HN 0.095 nan 8.280 nan 0.000 0.507 276 A N -0.423 122.402 122.820 0.009 0.000 1.898 276 A HA -0.222 4.025 4.320 -0.121 0.000 0.216 276 A C 2.154 179.702 177.584 -0.060 0.000 1.181 276 A CA 1.537 53.515 52.037 -0.098 0.000 0.620 276 A CB -1.681 17.299 19.000 -0.034 0.000 0.819 276 A HN 0.726 nan 8.150 nan 0.000 0.442 277 Y N 1.082 121.330 120.300 -0.085 0.000 2.102 277 Y HA -0.277 4.197 4.550 -0.127 0.000 0.280 277 Y C 2.163 178.036 175.900 -0.045 0.000 1.178 277 Y CA 2.453 60.533 58.100 -0.034 0.000 1.146 277 Y CB -0.256 38.210 38.460 0.011 0.000 0.968 277 Y HN 0.271 nan 8.280 nan 0.000 0.504 278 K N -0.581 119.725 120.400 -0.156 0.000 2.062 278 K HA -0.116 4.132 4.320 -0.121 0.000 0.205 278 K C 2.015 178.433 176.600 -0.304 0.000 1.051 278 K CA 1.237 57.345 56.287 -0.298 0.000 0.941 278 K CB -0.484 31.909 32.500 -0.179 0.000 0.719 278 K HN 0.300 nan 8.250 nan 0.000 0.440 279 L N 1.904 122.900 121.223 -0.378 0.000 2.046 279 L HA -0.144 4.123 4.340 -0.121 0.000 0.208 279 L C 1.984 178.697 176.870 -0.261 0.000 1.077 279 L CA 1.462 56.069 54.840 -0.388 0.000 0.747 279 L CB -0.276 41.436 42.059 -0.578 0.000 0.896 279 L HN 0.114 nan 8.230 nan 0.000 0.432 280 I N -0.667 119.768 120.570 -0.225 0.000 2.208 280 I HA -0.334 3.764 4.170 -0.121 0.000 0.245 280 I C 2.528 178.539 176.117 -0.177 0.000 1.097 280 I CA 1.319 62.510 61.300 -0.181 0.000 1.363 280 I CB -0.623 37.292 38.000 -0.141 0.000 1.051 280 I HN 0.354 nan 8.210 nan 0.000 0.413 281 A N 0.415 123.122 122.820 -0.189 0.000 1.897 281 A HA -0.173 4.075 4.320 -0.121 0.000 0.215 281 A C 2.449 179.926 177.584 -0.179 0.000 1.181 281 A CA 1.823 53.750 52.037 -0.182 0.000 0.620 281 A CB -0.746 18.110 19.000 -0.241 0.000 0.821 281 A HN 0.499 nan 8.150 nan 0.000 0.443 282 S N -0.529 115.058 115.700 -0.188 0.000 2.489 282 S HA -0.091 4.306 4.470 -0.121 0.000 0.228 282 S C 1.672 176.195 174.600 -0.128 0.000 0.995 282 S CA 1.638 59.745 58.200 -0.155 0.000 0.934 282 S CB -0.743 62.364 63.200 -0.156 0.000 0.771 282 S HN 0.727 nan 8.310 nan 0.000 0.522 283 T N -1.605 112.867 114.554 -0.136 0.000 3.034 283 T HA 0.287 4.564 4.350 -0.121 0.000 0.248 283 T C 1.332 175.969 174.700 -0.105 0.000 1.040 283 T CA 0.149 62.181 62.100 -0.114 0.000 1.107 283 T CB 0.034 68.829 68.868 -0.122 0.000 0.932 283 T HN 0.261 nan 8.240 nan 0.000 0.474 284 E N 0.742 120.870 120.200 -0.120 0.000 2.572 284 E HA 0.294 4.572 4.350 -0.121 0.000 0.220 284 E C 1.329 177.864 176.600 -0.107 0.000 0.945 284 E CA 0.504 56.837 56.400 -0.112 0.000 1.070 284 E CB 0.771 30.393 29.700 -0.131 0.000 1.090 284 E HN 0.619 nan 8.360 nan 0.000 0.506 285 G N 1.716 110.448 108.800 -0.113 0.000 2.176 285 G HA2 -0.254 3.633 3.960 -0.121 0.000 0.252 285 G HA3 -0.254 3.633 3.960 -0.121 0.000 0.252 285 G C 0.116 174.956 174.900 -0.101 0.000 1.024 285 G CA 0.491 45.534 45.100 -0.095 0.000 0.755 285 G HN 0.128 nan 8.290 nan 0.000 0.507 286 V N 0.860 120.675 119.914 -0.165 0.000 2.357 286 V HA 0.606 4.653 4.120 -0.121 0.000 0.284 286 V C -0.320 175.693 176.094 -0.135 0.000 1.018 286 V CA -0.927 61.181 62.300 -0.318 0.000 0.841 286 V CB 1.445 32.960 31.823 -0.513 0.000 0.991 286 V HN 0.335 nan 8.190 nan 0.000 0.437 287 F N 7.322 127.168 119.950 -0.173 0.000 2.334 287 F HA 0.630 5.082 4.527 -0.124 0.000 0.367 287 F C 0.374 176.272 175.800 0.163 0.000 1.115 287 F CA -1.450 56.536 58.000 -0.024 0.000 1.116 287 F CB 0.435 39.454 39.000 0.031 0.000 1.230 287 F HN 0.654 nan 8.300 nan 0.000 0.484 288 C N 3.535 122.881 119.300 0.077 0.000 2.630 288 C HA 0.895 5.282 4.460 -0.121 0.000 0.346 288 C C -0.038 174.961 174.990 0.015 0.000 1.245 288 C CA -0.886 58.173 59.018 0.068 0.000 1.804 288 C CB 1.077 28.907 27.740 0.150 0.000 2.279 288 C HN 0.862 nan 8.230 nan 0.000 0.498 289 E N 1.247 121.454 120.200 0.012 0.000 2.345 289 E HA 0.435 4.712 4.350 -0.121 0.000 0.259 289 E C -2.202 174.399 176.600 0.002 0.000 1.117 289 E CA -0.946 55.452 56.400 -0.003 0.000 0.913 289 E CB 0.331 30.000 29.700 -0.051 0.000 1.057 289 E HN 0.394 nan 8.360 nan 0.000 0.432 290 P HA -0.316 nan 4.420 nan 0.000 0.215 290 P C 1.101 178.344 177.300 -0.095 0.000 1.163 290 P CA 2.684 65.592 63.100 -0.319 0.000 0.894 290 P CB -0.099 31.355 31.700 -0.411 0.000 0.791 291 A N -0.781 122.007 122.820 -0.052 0.000 1.908 291 A HA -0.233 4.015 4.320 -0.121 0.000 0.218 291 A C 2.332 179.939 177.584 0.038 0.000 1.181 291 A CA 2.476 54.515 52.037 0.003 0.000 0.627 291 A CB -1.629 17.387 19.000 0.026 0.000 0.818 291 A HN 0.168 nan 8.150 nan 0.000 0.445 292 S N 0.112 115.847 115.700 0.059 0.000 2.370 292 S HA -0.108 4.289 4.470 -0.121 0.000 0.226 292 S C 2.212 176.844 174.600 0.053 0.000 1.033 292 S CA 1.246 59.494 58.200 0.080 0.000 1.011 292 S CB -0.552 62.715 63.200 0.113 0.000 0.852 292 S HN 0.862 nan 8.310 nan 0.000 0.457 293 A N 1.412 124.268 122.820 0.059 0.000 2.125 293 A HA 0.156 4.404 4.320 -0.121 0.000 0.219 293 A C 2.274 179.850 177.584 -0.013 0.000 1.156 293 A CA 1.425 53.486 52.037 0.040 0.000 0.671 293 A CB -0.888 18.180 19.000 0.115 0.000 0.794 293 A HN 0.519 nan 8.150 nan 0.000 0.459 294 A N 0.570 123.391 122.820 0.002 0.000 1.978 294 A HA -0.130 4.117 4.320 -0.121 0.000 0.220 294 A C 2.491 180.034 177.584 -0.067 0.000 1.170 294 A CA 2.250 54.286 52.037 -0.002 0.000 0.636 294 A CB -0.918 18.125 19.000 0.072 0.000 0.810 294 A HN 0.986 nan 8.150 nan 0.000 0.448 295 S N -0.355 115.326 115.700 -0.031 0.000 2.356 295 S HA -0.131 4.266 4.470 -0.121 0.000 0.223 295 S C 1.730 176.195 174.600 -0.224 0.000 1.032 295 S CA 1.507 59.686 58.200 -0.034 0.000 1.005 295 S CB -1.004 62.203 63.200 0.010 0.000 0.867 295 S HN 0.276 nan 8.310 nan 0.000 0.449 296 V N 2.616 122.391 119.914 -0.230 0.000 2.427 296 V HA -0.026 4.021 4.120 -0.121 0.000 0.248 296 V C 3.125 179.010 176.094 -0.347 0.000 1.051 296 V CA 1.430 63.539 62.300 -0.320 0.000 1.048 296 V CB -1.496 30.193 31.823 -0.224 0.000 0.666 296 V HN 0.666 nan 8.190 nan 0.000 0.456 297 A N 0.713 123.365 122.820 -0.281 0.000 1.933 297 A HA -0.089 4.158 4.320 -0.121 0.000 0.218 297 A C 2.413 179.679 177.584 -0.530 0.000 1.175 297 A CA 1.902 53.780 52.037 -0.265 0.000 0.628 297 A CB -1.132 17.776 19.000 -0.154 0.000 0.814 297 A HN 0.517 nan 8.150 nan 0.000 0.444 298 G N -0.178 108.052 108.800 -0.951 0.000 2.418 298 G HA2 -0.142 3.745 3.960 -0.121 0.000 0.217 298 G HA3 -0.142 3.745 3.960 -0.121 0.000 0.217 298 G C 1.482 175.784 174.900 -0.998 0.000 1.158 298 G CA 1.193 45.039 45.100 -2.089 0.000 0.771 298 G HN 0.494 nan 8.290 nan 0.000 0.545 299 L N 0.856 121.665 121.223 -0.690 0.000 2.017 299 L HA 0.055 4.322 4.340 -0.121 0.000 0.208 299 L C 2.687 179.370 176.870 -0.312 0.000 1.073 299 L CA 1.373 55.810 54.840 -0.672 0.000 0.745 299 L CB -0.458 40.921 42.059 -1.134 0.000 0.894 299 L HN 0.272 nan 8.230 nan 0.000 0.432 300 I N -0.429 119.960 120.570 -0.301 0.000 2.208 300 I HA -0.351 3.746 4.170 -0.121 0.000 0.245 300 I C 2.586 178.651 176.117 -0.087 0.000 1.097 300 I CA 1.716 62.934 61.300 -0.137 0.000 1.363 300 I CB -0.438 37.514 38.000 -0.080 0.000 1.051 300 I HN 0.347 nan 8.210 nan 0.000 0.413 301 K N 1.448 121.749 120.400 -0.165 0.000 2.009 301 K HA -0.186 4.061 4.320 -0.121 0.000 0.210 301 K C 2.151 178.744 176.600 -0.012 0.000 1.049 301 K CA 1.540 57.768 56.287 -0.098 0.000 0.929 301 K CB -0.132 32.276 32.500 -0.153 0.000 0.714 301 K HN 0.256 nan 8.250 nan 0.000 0.440 302 L N 0.559 121.777 121.223 -0.007 0.000 2.141 302 L HA -0.151 4.116 4.340 -0.121 0.000 0.209 302 L C 2.369 179.352 176.870 0.188 0.000 1.094 302 L CA 0.559 55.409 54.840 0.018 0.000 0.763 302 L CB -0.324 41.618 42.059 -0.196 0.000 0.908 302 L HN 0.075 nan 8.230 nan 0.000 0.437 303 V N 0.107 120.201 119.914 0.301 0.000 2.261 303 V HA -0.284 3.764 4.120 -0.121 0.000 0.246 303 V C 2.602 178.820 176.094 0.206 0.000 1.047 303 V CA 1.815 64.343 62.300 0.380 0.000 1.015 303 V CB -0.535 31.448 31.823 0.266 0.000 0.642 303 V HN 0.418 nan 8.190 nan 0.000 0.446 304 R N -0.054 120.513 120.500 0.112 0.000 2.120 304 R HA -0.146 4.121 4.340 -0.121 0.000 0.234 304 R C 1.998 178.339 176.300 0.068 0.000 1.123 304 R CA 1.411 57.550 56.100 0.065 0.000 0.975 304 R CB -0.239 30.072 30.300 0.019 0.000 0.866 304 R HN 0.635 nan 8.270 nan 0.000 0.446 305 E N -0.405 119.845 120.200 0.083 0.000 2.502 305 E HA 0.039 4.316 4.350 -0.121 0.000 0.194 305 E C 0.624 177.282 176.600 0.096 0.000 1.062 305 E CA 0.375 56.822 56.400 0.080 0.000 0.867 305 E CB 0.441 30.191 29.700 0.082 0.000 0.888 305 E HN 0.502 nan 8.360 nan 0.000 0.510 306 G N 1.593 110.465 108.800 0.121 0.000 2.182 306 G HA2 -0.324 3.564 3.960 -0.121 0.000 0.248 306 G HA3 -0.324 3.564 3.960 -0.121 0.000 0.248 306 G C 0.335 175.289 174.900 0.091 0.000 1.042 306 G CA 0.325 45.489 45.100 0.107 0.000 0.775 306 G HN 0.420 nan 8.290 nan 0.000 0.501 307 F N 0.234 120.126 119.950 -0.097 0.000 2.186 307 F HA 0.375 4.830 4.527 -0.121 0.000 0.299 307 F C 1.322 176.918 175.800 -0.339 0.000 1.090 307 F CA 0.628 58.456 58.000 -0.288 0.000 1.307 307 F CB -0.022 38.657 39.000 -0.536 0.000 1.019 307 F HN 0.129 nan 8.300 nan 0.000 0.489 308 F N 0.802 120.821 119.950 0.114 0.000 2.370 308 F HA 0.295 4.749 4.527 -0.121 0.000 0.324 308 F C 1.332 177.101 175.800 -0.052 0.000 1.116 308 F CA -0.643 57.365 58.000 0.013 0.000 1.123 308 F CB 0.508 39.590 39.000 0.135 0.000 1.238 308 F HN -0.340 nan 8.300 nan 0.000 0.536 309 K N 0.995 121.483 120.400 0.146 0.000 2.354 309 K HA 0.346 4.593 4.320 -0.121 0.000 0.194 309 K C 0.336 176.952 176.600 0.026 0.000 1.045 309 K CA 0.634 56.952 56.287 0.051 0.000 1.026 309 K CB 0.375 32.891 32.500 0.028 0.000 0.866 309 K HN 0.864 nan 8.250 nan 0.000 0.530 310 G N -0.489 108.318 108.800 0.012 0.000 2.885 310 G HA2 0.234 4.122 3.960 -0.121 0.000 0.685 310 G HA3 0.234 4.122 3.960 -0.121 0.000 0.685 310 G C 0.401 175.253 174.900 -0.080 0.000 1.216 310 G CA -0.058 44.981 45.100 -0.101 0.000 0.790 310 G HN 0.355 nan 8.290 nan 0.000 0.631 311 G N 0.371 109.073 108.800 -0.164 0.000 2.199 311 G HA2 -0.119 3.768 3.960 -0.121 0.000 0.254 311 G HA3 -0.119 3.768 3.960 -0.121 0.000 0.254 311 G C 0.375 175.285 174.900 0.017 0.000 0.982 311 G CA 1.214 46.272 45.100 -0.069 0.000 0.632 311 G HN 1.406 nan 8.290 nan 0.000 0.529 312 E N -0.324 119.907 120.200 0.052 0.000 2.418 312 E HA 0.465 4.742 4.350 -0.121 0.000 0.261 312 E C 0.350 177.138 176.600 0.313 0.000 1.070 312 E CA 0.021 56.577 56.400 0.259 0.000 0.931 312 E CB 1.278 31.262 29.700 0.472 0.000 0.954 312 E HN 0.235 nan 8.360 nan 0.000 0.439 313 V N 2.971 123.099 119.914 0.357 0.000 2.370 313 V HA 0.322 4.369 4.120 -0.121 0.000 0.283 313 V C -0.458 175.875 176.094 0.398 0.000 1.023 313 V CA -0.663 61.854 62.300 0.362 0.000 0.857 313 V CB 1.455 33.471 31.823 0.322 0.000 0.985 313 V HN 0.358 nan 8.190 nan 0.000 0.443 314 V N 4.183 124.286 119.914 0.314 0.000 2.680 314 V HA 0.698 4.746 4.120 -0.121 0.000 0.309 314 V C 0.108 176.344 176.094 0.237 0.000 1.052 314 V CA -0.465 61.981 62.300 0.243 0.000 0.908 314 V CB 2.622 34.366 31.823 -0.131 0.000 1.001 314 V HN 0.988 nan 8.190 nan 0.000 0.431 315 T N 0.324 115.064 114.554 0.309 0.000 2.863 315 T HA 0.685 4.962 4.350 -0.121 0.000 0.285 315 T C -0.717 174.057 174.700 0.123 0.000 1.009 315 T CA -0.619 61.671 62.100 0.316 0.000 0.989 315 T CB 1.384 70.555 68.868 0.505 0.000 1.004 315 T HN 0.622 nan 8.240 nan 0.000 0.455 316 C N 2.190 121.520 119.300 0.050 0.000 2.441 316 C HA 0.684 5.071 4.460 -0.121 0.000 0.318 316 C C 0.508 175.504 174.990 0.009 0.000 1.222 316 C CA -0.714 58.256 59.018 -0.079 0.000 1.474 316 C CB 1.326 28.995 27.740 -0.118 0.000 2.125 316 C HN 1.015 nan 8.230 nan 0.000 0.479 317 T N 4.278 118.798 114.554 -0.056 0.000 2.728 317 T HA 0.359 4.636 4.350 -0.121 0.000 0.296 317 T C -0.079 174.659 174.700 0.064 0.000 0.940 317 T CA 0.000 62.141 62.100 0.067 0.000 1.013 317 T CB 0.095 68.956 68.868 -0.010 0.000 0.912 317 T HN 0.429 nan 8.240 nan 0.000 0.484 318 L N 4.585 125.890 121.223 0.137 0.000 2.315 318 L HA 0.212 4.480 4.340 -0.121 0.000 0.278 318 L C 2.112 179.114 176.870 0.220 0.000 1.088 318 L CA -0.610 54.327 54.840 0.162 0.000 0.899 318 L CB 0.255 42.431 42.059 0.195 0.000 1.277 318 L HN 0.828 nan 8.230 nan 0.000 0.431 319 T N -1.158 113.518 114.554 0.203 0.000 2.759 319 T HA -0.062 4.215 4.350 -0.121 0.000 0.269 319 T C 0.900 175.795 174.700 0.324 0.000 1.042 319 T CA 0.946 63.253 62.100 0.344 0.000 1.140 319 T CB -0.026 69.076 68.868 0.391 0.000 0.864 319 T HN 0.575 nan 8.240 nan 0.000 0.455 320 G N 0.312 109.228 108.800 0.194 0.000 2.619 320 G HA2 0.501 4.388 3.960 -0.121 0.000 0.296 320 G HA3 0.501 4.388 3.960 -0.121 0.000 0.296 320 G C -1.436 173.500 174.900 0.060 0.000 1.334 320 G CA -0.886 44.276 45.100 0.102 0.000 0.934 320 G HN 0.198 nan 8.290 nan 0.000 0.476 321 N N 0.059 118.752 118.700 -0.012 0.000 2.513 321 N HA 0.121 4.788 4.740 -0.121 0.000 0.268 321 N C 1.638 177.030 175.510 -0.198 0.000 1.180 321 N CA 0.586 53.599 53.050 -0.062 0.000 0.948 321 N CB 1.586 40.027 38.487 -0.077 0.000 1.083 321 N HN 0.538 nan 8.380 nan 0.000 0.455 322 G N 3.298 111.802 108.800 -0.492 0.000 2.470 322 G HA2 -0.142 3.745 3.960 -0.121 0.000 0.220 322 G HA3 -0.142 3.745 3.960 -0.121 0.000 0.220 322 G C 1.487 175.884 174.900 -0.838 0.000 1.121 322 G CA 0.356 44.719 45.100 -1.229 0.000 0.766 322 G HN 0.650 nan 8.290 nan 0.000 0.553 323 L N -0.139 120.873 121.223 -0.352 0.000 2.551 323 L HA 0.059 4.326 4.340 -0.121 0.000 0.228 323 L C 2.558 179.416 176.870 -0.020 0.000 1.153 323 L CA 0.349 55.183 54.840 -0.011 0.000 0.851 323 L CB -0.109 41.996 42.059 0.076 0.000 0.959 323 L HN 0.039 nan 8.230 nan 0.000 0.451 324 K N -0.234 120.121 120.400 -0.075 0.000 2.217 324 K HA -0.065 4.183 4.320 -0.121 0.000 0.202 324 K C 0.360 176.948 176.600 -0.020 0.000 1.051 324 K CA 0.765 57.030 56.287 -0.037 0.000 0.952 324 K CB -0.022 32.453 32.500 -0.043 0.000 0.736 324 K HN 0.115 nan 8.250 nan 0.000 0.453 325 D N 0.583 120.969 120.400 -0.022 0.000 2.517 325 D HA 0.117 4.684 4.640 -0.121 0.000 0.301 325 D C -1.781 174.571 176.300 0.086 0.000 1.202 325 D CA -2.146 51.862 54.000 0.013 0.000 0.910 325 D CB 1.030 41.815 40.800 -0.025 0.000 1.021 325 D HN -0.090 nan 8.370 nan 0.000 0.499 326 P HA -0.090 nan 4.420 nan 0.000 0.220 326 P C 0.674 178.037 177.300 0.106 0.000 1.148 326 P CA 0.674 63.849 63.100 0.124 0.000 0.803 326 P CB 0.775 32.527 31.700 0.086 0.000 0.782 327 D N -0.241 120.200 120.400 0.069 0.000 2.097 327 D HA -0.097 4.471 4.640 -0.121 0.000 0.197 327 D C 1.990 178.329 176.300 0.065 0.000 0.984 327 D CA 1.508 55.539 54.000 0.053 0.000 0.826 327 D CB -1.067 39.749 40.800 0.026 0.000 0.973 327 D HN 0.137 nan 8.370 nan 0.000 0.460 328 T N 0.737 115.328 114.554 0.061 0.000 2.821 328 T HA -0.074 4.203 4.350 -0.121 0.000 0.267 328 T C 1.995 176.810 174.700 0.192 0.000 1.046 328 T CA 1.286 63.422 62.100 0.059 0.000 1.139 328 T CB -0.266 68.555 68.868 -0.078 0.000 0.871 328 T HN 0.183 nan 8.240 nan 0.000 0.454 329 A N 1.383 124.373 122.820 0.284 0.000 1.883 329 A HA -0.071 4.177 4.320 -0.121 0.000 0.217 329 A C 2.276 179.963 177.584 0.173 0.000 1.186 329 A CA 1.375 53.614 52.037 0.338 0.000 0.624 329 A CB -0.801 18.426 19.000 0.378 0.000 0.822 329 A HN 0.527 nan 8.150 nan 0.000 0.444 330 I N -0.724 119.920 120.570 0.123 0.000 2.252 330 I HA -0.235 3.862 4.170 -0.121 0.000 0.245 330 I C 2.539 178.695 176.117 0.065 0.000 1.102 330 I CA 1.722 63.066 61.300 0.073 0.000 1.385 330 I CB -0.264 37.770 38.000 0.057 0.000 1.064 330 I HN 0.401 nan 8.210 nan 0.000 0.414 331 K N 1.143 121.588 120.400 0.074 0.000 2.103 331 K HA -0.175 4.072 4.320 -0.121 0.000 0.207 331 K C 1.889 178.530 176.600 0.069 0.000 1.048 331 K CA 1.959 58.282 56.287 0.060 0.000 0.930 331 K CB 0.015 32.545 32.500 0.051 0.000 0.716 331 K HN 0.367 nan 8.250 nan 0.000 0.444 332 V N -1.059 118.919 119.914 0.106 0.000 3.461 332 V HA 0.094 4.141 4.120 -0.121 0.000 0.267 332 V C 0.855 176.985 176.094 0.060 0.000 1.186 332 V CA -0.275 62.088 62.300 0.106 0.000 1.154 332 V CB -0.969 30.970 31.823 0.193 0.000 0.802 332 V HN 0.166 nan 8.190 nan 0.000 0.474 333 C N 2.922 122.248 119.300 0.043 0.000 2.627 333 C HA 0.329 4.716 4.460 -0.121 0.000 0.404 333 C C 1.063 176.056 174.990 0.005 0.000 1.340 333 C CA -0.435 58.589 59.018 0.010 0.000 1.758 333 C CB -0.755 26.986 27.740 0.003 0.000 2.501 333 C HN 0.557 nan 8.230 nan 0.000 0.588 334 E N 1.735 121.931 120.200 -0.005 0.000 2.435 334 E HA 0.112 4.389 4.350 -0.121 0.000 0.254 334 E C 0.013 176.607 176.600 -0.010 0.000 1.289 334 E CA -0.020 56.376 56.400 -0.006 0.000 0.983 334 E CB 0.387 30.080 29.700 -0.013 0.000 1.010 334 E HN 0.633 nan 8.360 nan 0.000 0.509 335 E N 0.990 121.183 120.200 -0.011 0.000 2.283 335 E HA 0.234 4.512 4.350 -0.121 0.000 0.278 335 E C -2.348 174.240 176.600 -0.019 0.000 1.027 335 E CA -1.792 54.600 56.400 -0.012 0.000 0.843 335 E CB 0.481 30.175 29.700 -0.010 0.000 1.062 335 E HN 0.042 nan 8.360 nan 0.000 0.401 336 P HA 0.083 nan 4.420 nan 0.000 0.271 336 P C -0.650 176.635 177.300 -0.025 0.000 1.226 336 P CA -0.182 62.904 63.100 -0.024 0.000 0.765 336 P CB 0.298 31.986 31.700 -0.021 0.000 0.835 337 I N 2.649 123.200 120.570 -0.032 0.000 2.587 337 I HA -0.015 4.082 4.170 -0.121 0.000 0.284 337 I C 1.200 177.298 176.117 -0.033 0.000 1.134 337 I CA 0.580 61.859 61.300 -0.035 0.000 1.410 337 I CB -0.220 37.752 38.000 -0.047 0.000 1.392 337 I HN 0.312 nan 8.210 nan 0.000 0.545 338 T N 6.428 120.965 114.554 -0.027 0.000 2.884 338 T HA 0.430 4.707 4.350 -0.121 0.000 0.298 338 T C -0.494 174.189 174.700 -0.027 0.000 0.998 338 T CA -0.248 61.838 62.100 -0.023 0.000 1.124 338 T CB 0.652 69.510 68.868 -0.017 0.000 0.931 338 T HN 0.446 nan 8.240 nan 0.000 0.531 339 V N 7.163 127.061 119.914 -0.025 0.000 3.012 339 V HA 0.696 4.744 4.120 -0.121 0.000 0.307 339 V C -2.316 173.768 176.094 -0.017 0.000 1.166 339 V CA -1.800 60.483 62.300 -0.028 0.000 0.974 339 V CB 2.391 34.189 31.823 -0.041 0.000 1.040 339 V HN 0.983 nan 8.190 nan 0.000 0.428 340 P HA 0.364 nan 4.420 nan 0.000 0.274 340 P C -2.658 174.645 177.300 0.005 0.000 1.231 340 P CA -1.381 61.717 63.100 -0.004 0.000 0.790 340 P CB 0.321 32.018 31.700 -0.004 0.000 0.951 341 P HA 0.093 nan 4.420 nan 0.000 0.235 341 P C -0.761 176.566 177.300 0.044 0.000 1.720 341 P CA 0.475 63.591 63.100 0.027 0.000 1.003 341 P CB -0.491 31.222 31.700 0.022 0.000 1.968 342 D N 0.173 120.602 120.400 0.048 0.000 2.696 342 D HA 0.142 4.709 4.640 -0.121 0.000 0.251 342 D C 0.650 177.014 176.300 0.105 0.000 1.188 342 D CA -0.776 53.269 54.000 0.074 0.000 0.876 342 D CB 0.873 41.698 40.800 0.042 0.000 1.334 342 D HN -0.143 nan 8.370 nan 0.000 0.540 343 F N 3.595 123.549 119.950 0.008 0.000 2.027 343 F HA -0.262 4.192 4.527 -0.122 0.000 0.297 343 F C 1.545 177.356 175.800 0.019 0.000 1.129 343 F CA 2.003 60.014 58.000 0.018 0.000 1.195 343 F CB -0.111 38.902 39.000 0.022 0.000 0.960 343 F HN 0.449 nan 8.300 nan 0.000 0.485 344 D N -0.143 120.188 120.400 -0.114 0.000 2.133 344 D HA -0.223 4.345 4.640 -0.121 0.000 0.195 344 D C 2.113 178.301 176.300 -0.187 0.000 0.997 344 D CA 1.731 55.596 54.000 -0.224 0.000 0.840 344 D CB -0.467 40.313 40.800 -0.033 0.000 0.947 344 D HN 0.411 nan 8.370 nan 0.000 0.452 345 E N 0.949 121.087 120.200 -0.103 0.000 2.047 345 E HA -0.110 4.168 4.350 -0.121 0.000 0.191 345 E C 2.173 178.694 176.600 -0.131 0.000 0.987 345 E CA 0.539 56.884 56.400 -0.092 0.000 0.799 345 E CB -0.306 29.364 29.700 -0.048 0.000 0.752 345 E HN 0.014 nan 8.360 nan 0.000 0.449 346 V N 0.000 119.834 119.914 -0.134 0.000 2.255 346 V HA -0.279 3.769 4.120 -0.121 0.000 0.247 346 V C 2.464 178.407 176.094 -0.252 0.000 1.051 346 V CA 1.800 64.009 62.300 -0.151 0.000 1.018 346 V CB -0.620 31.153 31.823 -0.084 0.000 0.641 346 V HN 0.195 nan 8.190 nan 0.000 0.445 347 V N -0.074 119.643 119.914 -0.328 0.000 2.469 347 V HA -0.327 3.721 4.120 -0.121 0.000 0.251 347 V C 2.404 178.324 176.094 -0.290 0.000 1.064 347 V CA 2.403 64.502 62.300 -0.336 0.000 1.066 347 V CB -0.764 30.819 31.823 -0.399 0.000 0.667 347 V HN 0.588 nan 8.190 nan 0.000 0.461 348 K N -0.015 120.251 120.400 -0.223 0.000 2.025 348 K HA -0.140 4.107 4.320 -0.121 0.000 0.207 348 K C 2.099 178.592 176.600 -0.179 0.000 1.049 348 K CA 1.602 57.792 56.287 -0.161 0.000 0.933 348 K CB -0.159 32.271 32.500 -0.117 0.000 0.714 348 K HN 0.329 nan 8.250 nan 0.000 0.438 349 V N 1.752 121.552 119.914 -0.190 0.000 2.255 349 V HA -0.214 3.833 4.120 -0.121 0.000 0.247 349 V C 1.306 177.249 176.094 -0.251 0.000 1.051 349 V CA 1.171 63.363 62.300 -0.180 0.000 1.018 349 V CB -0.446 31.284 31.823 -0.156 0.000 0.641 349 V HN 0.176 nan 8.190 nan 0.000 0.445 350 L N 0.160 121.137 121.223 -0.410 0.000 2.474 350 L HA 0.370 4.638 4.340 -0.121 0.000 0.259 350 L C 1.342 177.879 176.870 -0.554 0.000 1.232 350 L CA 1.202 55.660 54.840 -0.636 0.000 0.821 350 L CB -0.413 40.905 42.059 -1.236 0.000 1.108 350 L HN 0.166 nan 8.230 nan 0.000 0.495 351 G N 0.640 109.191 108.800 -0.415 0.000 3.636 351 G HA2 0.352 4.240 3.960 -0.121 0.000 0.260 351 G HA3 0.352 4.240 3.960 -0.121 0.000 0.260 351 G C -0.309 174.754 174.900 0.271 0.000 1.014 351 G CA -0.152 44.904 45.100 -0.074 0.000 1.797 351 G HN 0.110 nan 8.290 nan 0.000 0.637 352 F N 0.000 119.917 119.950 -0.055 0.000 2.286 352 F HA 0.000 4.454 4.527 -0.122 0.000 0.279 352 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 352 F CB 0.000 38.956 39.000 -0.074 0.000 1.145 352 F HN 0.000 nan 8.300 nan 0.000 0.574