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 3idi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N 1.493 122.688 121.223 -0.046 0.000 2.418 2 L HA 0.346 4.669 4.340 -0.028 0.000 0.274 2 L C -0.156 176.727 176.870 0.021 0.000 1.135 2 L CA -0.028 54.798 54.840 -0.024 0.000 0.870 2 L CB 0.495 42.548 42.059 -0.010 0.000 1.154 2 L HN 0.668 nan 8.230 nan 0.000 0.462 3 Q N 6.187 126.004 119.800 0.028 0.000 2.256 3 Q HA 0.434 4.757 4.340 -0.028 0.000 0.257 3 Q C -1.018 175.010 176.000 0.048 0.000 0.936 3 Q CA -0.504 55.323 55.803 0.040 0.000 0.903 3 Q CB 2.581 31.341 28.738 0.037 0.000 1.263 3 Q HN 0.684 nan 8.270 nan 0.000 0.440 4 L N 2.272 123.525 121.223 0.049 0.000 2.294 4 L HA 0.383 4.706 4.340 -0.028 0.000 0.283 4 L C -0.462 176.444 176.870 0.060 0.000 1.015 4 L CA -0.340 54.523 54.840 0.039 0.000 0.831 4 L CB 1.738 43.799 42.059 0.003 0.000 1.217 4 L HN 0.483 nan 8.230 nan 0.000 0.420 5 T N 2.890 117.485 114.554 0.069 0.000 2.758 5 T HA 0.354 4.687 4.350 -0.028 0.000 0.285 5 T C -0.288 174.471 174.700 0.098 0.000 0.981 5 T CA -0.493 61.656 62.100 0.081 0.000 0.965 5 T CB 1.430 70.342 68.868 0.074 0.000 0.927 5 T HN 0.461 nan 8.240 nan 0.000 0.448 6 Q N 1.786 121.652 119.800 0.109 0.000 2.256 6 Q HA 0.636 4.959 4.340 -0.028 0.000 0.257 6 Q C -0.711 175.366 176.000 0.127 0.000 0.936 6 Q CA -0.590 55.298 55.803 0.141 0.000 0.903 6 Q CB 1.597 30.430 28.738 0.157 0.000 1.263 6 Q HN 0.556 nan 8.270 nan 0.000 0.440 7 S N 3.052 118.836 115.700 0.140 0.000 2.547 7 S HA 0.560 5.013 4.470 -0.028 0.000 0.281 7 S C -2.555 172.103 174.600 0.097 0.000 1.118 7 S CA -1.068 57.194 58.200 0.104 0.000 0.947 7 S CB 1.875 65.127 63.200 0.086 0.000 1.053 7 S HN 0.453 nan 8.310 nan 0.000 0.482 8 P HA 0.255 nan 4.420 nan 0.000 0.278 8 P C 0.596 177.940 177.300 0.072 0.000 1.258 8 P CA -0.533 62.605 63.100 0.063 0.000 0.811 8 P CB 0.948 32.677 31.700 0.048 0.000 1.063 9 S N -0.058 115.680 115.700 0.063 0.000 2.423 9 S HA -0.017 4.436 4.470 -0.028 0.000 0.231 9 S C 0.941 175.577 174.600 0.060 0.000 1.014 9 S CA 0.729 58.967 58.200 0.063 0.000 0.965 9 S CB -0.590 62.642 63.200 0.054 0.000 0.785 9 S HN 0.700 nan 8.310 nan 0.000 0.495 10 S N -0.060 115.674 115.700 0.057 0.000 2.540 10 S HA 0.728 5.181 4.470 -0.028 0.000 0.275 10 S C -1.231 173.413 174.600 0.073 0.000 1.123 10 S CA -0.898 57.342 58.200 0.066 0.000 0.907 10 S CB 1.795 65.020 63.200 0.042 0.000 1.081 10 S HN 0.596 nan 8.310 nan 0.000 0.476 11 L N 3.026 124.311 121.223 0.104 0.000 2.493 11 L HA 0.714 5.037 4.340 -0.028 0.000 0.265 11 L C -0.940 176.031 176.870 0.169 0.000 0.954 11 L CA -0.326 54.579 54.840 0.108 0.000 0.844 11 L CB 2.183 44.289 42.059 0.078 0.000 1.302 11 L HN 0.975 nan 8.230 nan 0.000 0.405 12 S N 3.468 119.277 115.700 0.181 0.000 2.475 12 S HA 0.981 5.434 4.470 -0.028 0.000 0.298 12 S C -0.411 174.324 174.600 0.225 0.000 1.119 12 S CA -0.089 58.268 58.200 0.262 0.000 1.085 12 S CB 1.986 65.391 63.200 0.342 0.000 1.028 12 S HN 0.999 nan 8.310 nan 0.000 0.489 13 A N 2.148 125.145 122.820 0.296 0.000 2.568 13 A HA 0.905 5.208 4.320 -0.028 0.000 0.291 13 A C -0.588 177.200 177.584 0.340 0.000 1.159 13 A CA -0.906 51.277 52.037 0.243 0.000 0.679 13 A CB 1.146 20.235 19.000 0.148 0.000 1.285 13 A HN 0.854 nan 8.150 nan 0.000 0.428 14 S N -0.873 114.967 115.700 0.233 0.000 2.600 14 S HA 0.603 5.056 4.470 -0.028 0.000 0.300 14 S C -0.334 174.397 174.600 0.219 0.000 1.087 14 S CA -0.597 57.751 58.200 0.246 0.000 0.965 14 S CB 1.654 64.919 63.200 0.108 0.000 1.089 14 S HN 0.819 nan 8.310 nan 0.000 0.496 15 V N 1.981 122.041 119.914 0.244 0.000 2.694 15 V HA 0.371 4.474 4.120 -0.028 0.000 0.306 15 V C 1.472 177.591 176.094 0.041 0.000 1.054 15 V CA 1.794 64.172 62.300 0.129 0.000 1.161 15 V CB 0.073 31.979 31.823 0.139 0.000 0.916 15 V HN 1.339 nan 8.190 nan 0.000 0.490 16 G N 3.670 112.461 108.800 -0.015 0.000 2.213 16 G HA2 -0.184 3.759 3.960 -0.028 0.000 0.236 16 G HA3 -0.184 3.759 3.960 -0.028 0.000 0.236 16 G C -0.046 174.828 174.900 -0.044 0.000 0.991 16 G CA 0.053 45.134 45.100 -0.031 0.000 0.629 16 G HN 0.675 nan 8.290 nan 0.000 0.517 17 D N 0.114 120.489 120.400 -0.042 0.000 2.362 17 D HA 0.474 5.097 4.640 -0.028 0.000 0.242 17 D C 0.763 177.010 176.300 -0.089 0.000 1.132 17 D CA -0.076 53.895 54.000 -0.047 0.000 0.907 17 D CB 0.678 41.465 40.800 -0.023 0.000 1.195 17 D HN 0.431 nan 8.370 nan 0.000 0.429 18 R N 2.006 122.457 120.500 -0.082 0.000 2.295 18 R HA 0.501 4.824 4.340 -0.028 0.000 0.324 18 R C -0.709 175.529 176.300 -0.103 0.000 0.968 18 R CA -0.534 55.503 56.100 -0.105 0.000 0.837 18 R CB 0.173 30.421 30.300 -0.087 0.000 1.133 18 R HN 0.566 nan 8.270 nan 0.000 0.450 19 I N -0.042 120.445 120.570 -0.139 0.000 2.689 19 I HA 0.591 4.743 4.170 -0.028 0.000 0.299 19 I C -1.110 174.909 176.117 -0.163 0.000 1.059 19 I CA -0.728 60.492 61.300 -0.132 0.000 1.055 19 I CB 2.797 40.712 38.000 -0.141 0.000 1.243 19 I HN 0.351 nan 8.210 nan 0.000 0.425 20 T N 5.859 120.334 114.554 -0.133 0.000 2.881 20 T HA 0.662 4.995 4.350 -0.028 0.000 0.290 20 T C -0.635 173.994 174.700 -0.120 0.000 1.000 20 T CA -0.292 61.721 62.100 -0.144 0.000 0.978 20 T CB 1.686 70.494 68.868 -0.100 0.000 0.997 20 T HN 0.481 nan 8.240 nan 0.000 0.443 21 I N 2.477 122.949 120.570 -0.163 0.000 2.608 21 I HA 0.587 4.740 4.170 -0.028 0.000 0.295 21 I C 0.220 176.364 176.117 0.046 0.000 1.049 21 I CA -0.493 60.759 61.300 -0.079 0.000 1.063 21 I CB 2.379 40.280 38.000 -0.165 0.000 1.248 21 I HN 0.709 nan 8.210 nan 0.000 0.424 22 T N 2.672 117.342 114.554 0.194 0.000 2.912 22 T HA 0.591 4.924 4.350 -0.028 0.000 0.288 22 T C -1.086 173.856 174.700 0.404 0.000 1.030 22 T CA -0.681 61.609 62.100 0.316 0.000 1.020 22 T CB 1.650 70.630 68.868 0.186 0.000 1.056 22 T HN 0.687 nan 8.240 nan 0.000 0.480 23 c N 3.205 122.053 118.600 0.414 0.000 2.446 23 c HA 0.761 5.314 4.570 -0.028 0.000 0.329 23 c C -0.373 173.863 174.090 0.243 0.000 1.166 23 c CA -0.593 55.868 56.329 0.221 0.000 1.341 23 c CB 0.123 42.593 42.510 -0.066 0.000 1.970 23 c HN 1.109 nan 8.230 nan 0.000 0.452 24 R N 3.493 124.094 120.500 0.169 0.000 2.514 24 R HA 0.765 5.088 4.340 -0.028 0.000 0.301 24 R C -0.553 175.827 176.300 0.132 0.000 0.962 24 R CA -0.098 56.101 56.100 0.166 0.000 0.882 24 R CB 1.783 32.154 30.300 0.118 0.000 1.143 24 R HN 0.878 nan 8.270 nan 0.000 0.452 25 A N 1.346 124.263 122.820 0.161 0.000 2.331 25 A HA 0.266 4.569 4.320 -0.028 0.000 0.320 25 A C 0.838 178.490 177.584 0.113 0.000 1.138 25 A CA -0.646 51.468 52.037 0.128 0.000 0.790 25 A CB 1.302 20.395 19.000 0.156 0.000 1.206 25 A HN 0.910 nan 8.150 nan 0.000 0.470 26 S N 1.761 117.511 115.700 0.083 0.000 2.440 26 S HA -0.118 4.335 4.470 -0.028 0.000 0.238 26 S C 0.623 175.264 174.600 0.068 0.000 1.010 26 S CA 1.404 59.640 58.200 0.061 0.000 0.972 26 S CB -0.293 62.927 63.200 0.034 0.000 0.774 26 S HN 0.769 nan 8.310 nan 0.000 0.501 27 Q N -0.652 119.215 119.800 0.110 0.000 2.456 27 Q HA 0.580 4.903 4.340 -0.028 0.000 0.284 27 Q C -0.397 175.746 176.000 0.238 0.000 1.061 27 Q CA -0.691 55.203 55.803 0.151 0.000 0.799 27 Q CB 1.877 30.686 28.738 0.118 0.000 1.445 27 Q HN 0.336 nan 8.270 nan 0.000 0.411 28 G N 0.062 108.993 108.800 0.218 0.000 2.272 28 G HA2 0.257 4.200 3.960 -0.028 0.000 0.247 28 G HA3 0.257 4.200 3.960 -0.028 0.000 0.247 28 G C 0.500 175.466 174.900 0.109 0.000 1.272 28 G CA -0.043 45.147 45.100 0.150 0.000 0.921 28 G HN 0.466 nan 8.290 nan 0.000 0.495 29 V N 0.608 120.514 119.914 -0.013 0.000 3.070 29 V HA 0.317 4.420 4.120 -0.028 0.000 0.345 29 V C 1.262 177.094 176.094 -0.437 0.000 1.403 29 V CA 0.837 62.962 62.300 -0.292 0.000 1.155 29 V CB -1.285 30.500 31.823 -0.064 0.000 1.140 29 V HN 1.541 nan 8.190 nan 0.000 0.505 30 T N -0.339 114.021 114.554 -0.323 0.000 13.879 30 T HA -0.421 3.912 4.350 -0.028 0.000 0.418 30 T C 1.259 175.973 174.700 0.023 0.000 1.442 30 T CA 2.892 64.877 62.100 -0.191 0.000 2.336 30 T CB -2.325 66.357 68.868 -0.310 0.000 2.768 30 T HN 2.010 nan 8.240 nan 0.000 0.395 31 S N 1.199 116.891 115.700 -0.014 0.000 2.629 31 S HA 0.666 5.119 4.470 -0.028 0.000 0.236 31 S C 1.060 175.650 174.600 -0.016 0.000 1.010 31 S CA 0.455 58.705 58.200 0.082 0.000 0.981 31 S CB 0.332 63.560 63.200 0.047 0.000 0.919 31 S HN 1.593 nan 8.310 nan 0.000 0.514 32 A N 1.760 124.512 122.820 -0.114 0.000 3.051 32 A HA 0.620 4.923 4.320 -0.028 0.000 0.257 32 A C -0.214 177.189 177.584 -0.301 0.000 1.785 32 A CA -0.273 51.660 52.037 -0.173 0.000 1.420 32 A CB -0.844 18.062 19.000 -0.157 0.000 1.063 32 A HN 0.694 nan 8.150 nan 0.000 0.630 33 L N 0.835 121.848 121.223 -0.351 0.000 2.409 33 L HA 0.782 5.105 4.340 -0.028 0.000 0.272 33 L C -0.224 176.415 176.870 -0.384 0.000 0.980 33 L CA -0.208 54.305 54.840 -0.545 0.000 0.826 33 L CB 1.902 43.305 42.059 -1.094 0.000 1.268 33 L HN 0.347 nan 8.230 nan 0.000 0.407 34 A N 3.709 126.287 122.820 -0.403 0.000 2.355 34 A HA 0.777 5.080 4.320 -0.028 0.000 0.324 34 A C -2.009 175.294 177.584 -0.469 0.000 1.117 34 A CA -0.431 51.399 52.037 -0.345 0.000 0.785 34 A CB 0.811 19.616 19.000 -0.324 0.000 1.254 34 A HN 0.742 nan 8.150 nan 0.000 0.453 35 W N 0.317 121.403 121.300 -0.356 0.000 2.632 35 W HA 0.666 5.313 4.660 -0.022 0.000 0.328 35 W C -1.209 175.099 176.519 -0.351 0.000 1.044 35 W CA 0.132 57.373 57.345 -0.174 0.000 1.225 35 W CB 1.616 31.051 29.460 -0.042 0.000 1.396 35 W HN 0.613 nan 8.180 nan 0.000 0.499 36 Y N 1.290 121.844 120.300 0.423 0.000 2.512 36 Y HA 0.538 5.074 4.550 -0.024 0.000 0.348 36 Y C -0.079 175.953 175.900 0.219 0.000 0.990 36 Y CA -1.675 56.588 58.100 0.271 0.000 1.033 36 Y CB 1.934 40.546 38.460 0.253 0.000 1.259 36 Y HN 0.272 nan 8.280 nan 0.000 0.461 37 R N 2.169 122.771 120.500 0.170 0.000 2.445 37 R HA 0.471 4.794 4.340 -0.028 0.000 0.308 37 R C -1.382 174.873 176.300 -0.076 0.000 0.961 37 R CA -0.631 55.354 56.100 -0.192 0.000 0.862 37 R CB 1.431 31.571 30.300 -0.267 0.000 1.144 37 R HN 0.891 nan 8.270 nan 0.000 0.447 38 Q N 4.165 123.886 119.800 -0.130 0.000 2.303 38 Q HA 0.273 4.595 4.340 -0.028 0.000 0.267 38 Q C -1.267 174.717 176.000 -0.027 0.000 1.011 38 Q CA -0.718 55.083 55.803 -0.004 0.000 0.740 38 Q CB 1.517 30.330 28.738 0.126 0.000 1.250 38 Q HN 0.522 nan 8.270 nan 0.000 0.458 39 K N 3.909 124.305 120.400 -0.007 0.000 2.144 39 K HA 0.394 4.697 4.320 -0.028 0.000 0.270 39 K C -2.462 174.158 176.600 0.033 0.000 1.005 39 K CA -1.823 54.475 56.287 0.019 0.000 0.932 39 K CB 0.691 33.209 32.500 0.029 0.000 1.021 39 K HN 0.404 nan 8.250 nan 0.000 0.462 40 P HA -0.077 nan 4.420 nan 0.000 0.262 40 P C 0.586 177.905 177.300 0.033 0.000 1.182 40 P CA 0.907 64.035 63.100 0.046 0.000 0.761 40 P CB 0.468 32.202 31.700 0.057 0.000 0.795 41 G N 1.772 110.587 108.800 0.025 0.000 2.234 41 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.260 41 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.260 41 G C 0.377 175.283 174.900 0.009 0.000 0.987 41 G CA 0.207 45.316 45.100 0.015 0.000 0.625 41 G HN 0.597 nan 8.290 nan 0.000 0.532 42 S N 1.912 117.619 115.700 0.011 0.000 2.621 42 S HA 0.768 5.221 4.470 -0.028 0.000 0.302 42 S C -2.170 172.428 174.600 -0.004 0.000 1.093 42 S CA -0.803 57.401 58.200 0.006 0.000 1.017 42 S CB 2.763 65.971 63.200 0.014 0.000 1.077 42 S HN 0.362 nan 8.310 nan 0.000 0.517 43 P HA 0.406 nan 4.420 nan 0.000 0.278 43 P C -2.894 174.398 177.300 -0.013 0.000 1.258 43 P CA -1.789 61.293 63.100 -0.030 0.000 0.811 43 P CB -0.763 30.919 31.700 -0.030 0.000 1.063 44 P HA 0.122 nan 4.420 nan 0.000 0.267 44 P C -0.539 176.824 177.300 0.105 0.000 1.200 44 P CA 0.332 63.442 63.100 0.017 0.000 0.772 44 P CB 0.290 31.903 31.700 -0.144 0.000 0.855 45 Q N 2.444 122.355 119.800 0.185 0.000 2.310 45 Q HA 0.396 4.719 4.340 -0.028 0.000 0.270 45 Q C -1.246 174.895 176.000 0.236 0.000 1.025 45 Q CA -1.090 54.816 55.803 0.172 0.000 0.772 45 Q CB 1.016 29.793 28.738 0.065 0.000 1.253 45 Q HN 0.250 nan 8.270 nan 0.000 0.450 46 L N 5.079 126.442 121.223 0.233 0.000 2.513 46 L HA 0.066 4.389 4.340 -0.028 0.000 0.272 46 L C -0.598 176.245 176.870 -0.045 0.000 1.187 46 L CA 0.943 55.800 54.840 0.029 0.000 0.895 46 L CB 0.353 42.437 42.059 0.041 0.000 1.147 46 L HN 0.978 nan 8.230 nan 0.000 0.483 47 L N 5.158 126.313 121.223 -0.113 0.000 2.519 47 L HA 0.320 4.643 4.340 -0.028 0.000 0.194 47 L C 0.008 176.849 176.870 -0.048 0.000 1.072 47 L CA -0.039 54.714 54.840 -0.145 0.000 0.845 47 L CB 0.108 42.012 42.059 -0.259 0.000 1.138 47 L HN 0.439 nan 8.230 nan 0.000 0.487 48 I N -0.076 120.489 120.570 -0.008 0.000 2.545 48 I HA 0.292 4.445 4.170 -0.028 0.000 0.292 48 I C -1.080 175.054 176.117 0.028 0.000 1.040 48 I CA -0.633 60.675 61.300 0.013 0.000 1.068 48 I CB 1.709 39.770 38.000 0.101 0.000 1.251 48 I HN 0.034 nan 8.210 nan 0.000 0.424 49 Y N 1.361 121.639 120.300 -0.037 0.000 2.570 49 Y HA 0.581 5.121 4.550 -0.017 0.000 0.345 49 Y C 0.287 176.168 175.900 -0.031 0.000 1.014 49 Y CA -1.421 56.636 58.100 -0.071 0.000 1.063 49 Y CB 0.870 39.288 38.460 -0.071 0.000 1.272 49 Y HN 0.681 nan 8.280 nan 0.000 0.477 50 D N 1.375 121.839 120.400 0.107 0.000 2.751 50 D HA -0.267 4.356 4.640 -0.028 0.000 0.233 50 D C 1.038 177.338 176.300 -0.001 0.000 1.149 50 D CA 1.921 55.947 54.000 0.043 0.000 0.682 50 D CB -1.111 39.752 40.800 0.104 0.000 1.068 50 D HN 1.671 nan 8.370 nan 0.000 0.429 51 A N -1.502 121.328 122.820 0.017 0.000 3.292 51 A HA -0.370 3.933 4.320 -0.028 0.000 0.241 51 A C 1.806 179.475 177.584 0.142 0.000 0.569 51 A CA 3.112 55.238 52.037 0.148 0.000 1.149 51 A CB -2.124 17.059 19.000 0.306 0.000 1.321 51 A HN 1.502 nan 8.150 nan 0.000 0.679 52 S N -2.178 113.524 115.700 0.004 0.000 2.787 52 S HA 0.515 4.968 4.470 -0.028 0.000 0.255 52 S C 0.272 174.779 174.600 -0.155 0.000 1.051 52 S CA 0.909 59.087 58.200 -0.037 0.000 1.124 52 S CB 0.179 63.368 63.200 -0.019 0.000 1.104 52 S HN 0.983 nan 8.310 nan 0.000 0.623 53 S N 3.720 119.213 115.700 -0.345 0.000 2.465 53 S HA 0.406 4.859 4.470 -0.028 0.000 0.279 53 S C -0.281 173.990 174.600 -0.550 0.000 1.201 53 S CA -0.579 57.275 58.200 -0.577 0.000 1.053 53 S CB 0.783 63.309 63.200 -1.122 0.000 0.953 53 S HN 0.516 nan 8.310 nan 0.000 0.488 54 L N 3.988 125.062 121.223 -0.248 0.000 2.418 54 L HA 0.287 4.610 4.340 -0.028 0.000 0.274 54 L C 0.476 177.354 176.870 0.013 0.000 1.135 54 L CA -0.036 54.753 54.840 -0.085 0.000 0.870 54 L CB 0.413 42.465 42.059 -0.012 0.000 1.154 54 L HN 0.659 nan 8.230 nan 0.000 0.462 55 E N 3.613 123.881 120.200 0.114 0.000 2.384 55 E HA 0.004 4.337 4.350 -0.028 0.000 0.266 55 E C -0.125 176.564 176.600 0.149 0.000 1.012 55 E CA 0.226 56.783 56.400 0.262 0.000 0.901 55 E CB 0.724 30.544 29.700 0.201 0.000 0.967 55 E HN 0.615 nan 8.360 nan 0.000 0.435 56 S N 3.244 119.033 115.700 0.149 0.000 2.563 56 S HA 0.323 4.776 4.470 -0.028 0.000 0.294 56 S C 1.157 175.797 174.600 0.067 0.000 1.279 56 S CA 0.966 59.221 58.200 0.091 0.000 1.069 56 S CB -0.333 62.910 63.200 0.071 0.000 0.828 56 S HN 1.089 nan 8.310 nan 0.000 0.497 57 G N 2.859 111.696 108.800 0.060 0.000 2.241 57 G HA2 -0.235 3.708 3.960 -0.028 0.000 0.244 57 G HA3 -0.235 3.708 3.960 -0.028 0.000 0.244 57 G C 0.113 175.051 174.900 0.064 0.000 0.998 57 G CA 0.036 45.169 45.100 0.054 0.000 0.621 57 G HN 1.108 nan 8.290 nan 0.000 0.519 58 V N 4.152 124.107 119.914 0.069 0.000 2.530 58 V HA 0.426 4.529 4.120 -0.028 0.000 0.282 58 V C -0.945 175.241 176.094 0.153 0.000 1.048 58 V CA -1.145 61.205 62.300 0.083 0.000 0.997 58 V CB 1.126 32.966 31.823 0.028 0.000 0.987 58 V HN 0.308 nan 8.190 nan 0.000 0.477 59 P HA 0.007 nan 4.420 nan 0.000 0.266 59 P C 0.949 178.371 177.300 0.204 0.000 1.193 59 P CA 0.195 63.424 63.100 0.215 0.000 0.770 59 P CB 0.597 32.438 31.700 0.236 0.000 0.836 60 S N 3.279 119.027 115.700 0.080 0.000 2.442 60 S HA -0.220 4.233 4.470 -0.028 0.000 0.236 60 S C 1.652 176.234 174.600 -0.030 0.000 1.007 60 S CA 0.830 59.050 58.200 0.033 0.000 0.965 60 S CB -0.770 62.432 63.200 0.003 0.000 0.773 60 S HN 0.626 nan 8.310 nan 0.000 0.504 61 R N 0.168 120.590 120.500 -0.129 0.000 2.241 61 R HA 0.069 4.392 4.340 -0.028 0.000 0.224 61 R C -0.248 175.831 176.300 -0.367 0.000 1.101 61 R CA 0.508 56.434 56.100 -0.289 0.000 0.995 61 R CB -0.732 29.312 30.300 -0.427 0.000 0.870 61 R HN 0.444 nan 8.270 nan 0.000 0.463 62 F N 1.913 121.823 119.950 -0.067 0.000 2.396 62 F HA 0.289 4.797 4.527 -0.032 0.000 0.343 62 F C 0.536 176.274 175.800 -0.104 0.000 1.104 62 F CA -0.273 57.671 58.000 -0.094 0.000 1.161 62 F CB 1.593 40.558 39.000 -0.058 0.000 1.146 62 F HN 0.088 nan 8.300 nan 0.000 0.522 63 S N 1.269 116.990 115.700 0.036 0.000 2.550 63 S HA 0.888 5.341 4.470 -0.028 0.000 0.270 63 S C -0.845 173.694 174.600 -0.101 0.000 1.145 63 S CA -0.777 57.404 58.200 -0.032 0.000 0.852 63 S CB 1.631 64.799 63.200 -0.053 0.000 1.119 63 S HN 0.991 nan 8.310 nan 0.000 0.465 64 G N 0.367 109.124 108.800 -0.071 0.000 2.574 64 G HA2 0.820 4.763 3.960 -0.028 0.000 0.299 64 G HA3 0.820 4.763 3.960 -0.028 0.000 0.299 64 G C -0.855 174.062 174.900 0.027 0.000 1.298 64 G CA -0.442 44.626 45.100 -0.054 0.000 0.952 64 G HN 1.768 nan 8.290 nan 0.000 0.477 65 S N -1.330 114.427 115.700 0.095 0.000 2.588 65 S HA 0.952 5.405 4.470 -0.028 0.000 0.269 65 S C -0.183 174.484 174.600 0.113 0.000 1.157 65 S CA -0.012 58.234 58.200 0.076 0.000 0.824 65 S CB 1.666 64.868 63.200 0.003 0.000 1.126 65 S HN 2.665 nan 8.310 nan 0.000 0.464 66 G N -0.208 108.578 108.800 -0.023 0.000 2.355 66 G HA2 0.467 4.410 3.960 -0.028 0.000 0.619 66 G HA3 0.467 4.410 3.960 -0.028 0.000 0.619 66 G C -0.737 173.891 174.900 -0.453 0.000 1.337 66 G CA -0.022 44.884 45.100 -0.323 0.000 0.993 66 G HN 1.884 nan 8.290 nan 0.000 0.599 67 S N -1.567 113.592 115.700 -0.902 0.000 2.611 67 S HA 0.774 5.227 4.470 -0.028 0.000 0.270 67 S C 1.027 175.320 174.600 -0.513 0.000 1.131 67 S CA 1.320 59.227 58.200 -0.489 0.000 0.826 67 S CB 0.875 63.965 63.200 -0.183 0.000 1.095 67 S HN 3.009 nan 8.310 nan 0.000 0.461 68 G N 2.174 110.904 108.800 -0.117 0.000 2.846 68 G HA2 -0.364 3.579 3.960 -0.028 0.000 0.317 68 G HA3 -0.364 3.579 3.960 -0.028 0.000 0.317 68 G C 0.976 175.929 174.900 0.088 0.000 1.210 68 G CA 1.736 46.814 45.100 -0.038 0.000 0.972 68 G HN 2.008 nan 8.290 nan 0.000 0.567 69 T N -1.851 112.694 114.554 -0.014 0.000 2.985 69 T HA 0.559 4.891 4.350 -0.028 0.000 0.254 69 T C 0.493 175.241 174.700 0.079 0.000 1.021 69 T CA 1.237 63.411 62.100 0.122 0.000 0.957 69 T CB 1.023 69.937 68.868 0.077 0.000 1.047 69 T HN 0.492 nan 8.240 nan 0.000 0.511 70 E N 0.597 120.640 120.200 -0.262 0.000 2.176 70 E HA 0.688 5.021 4.350 -0.028 0.000 0.267 70 E C -1.607 174.665 176.600 -0.547 0.000 0.893 70 E CA -0.600 55.677 56.400 -0.205 0.000 0.761 70 E CB 1.185 30.802 29.700 -0.139 0.000 1.133 70 E HN 0.326 nan 8.360 nan 0.000 0.409 71 F N 0.559 120.577 119.950 0.113 0.000 2.613 71 F HA 0.599 5.108 4.527 -0.029 0.000 0.310 71 F C -0.037 175.943 175.800 0.299 0.000 1.085 71 F CA -0.828 57.289 58.000 0.196 0.000 0.945 71 F CB 2.259 41.391 39.000 0.219 0.000 1.298 71 F HN 0.279 nan 8.300 nan 0.000 0.455 72 T N 0.073 114.884 114.554 0.428 0.000 2.903 72 T HA 0.773 5.106 4.350 -0.028 0.000 0.299 72 T C -1.837 172.775 174.700 -0.147 0.000 1.093 72 T CA -0.769 61.440 62.100 0.181 0.000 1.002 72 T CB 1.979 70.867 68.868 0.033 0.000 1.127 72 T HN 0.639 nan 8.240 nan 0.000 0.488 73 L N 1.501 122.360 121.223 -0.606 0.000 2.356 73 L HA 0.781 5.104 4.340 -0.028 0.000 0.277 73 L C -0.726 175.852 176.870 -0.488 0.000 0.996 73 L CA 0.048 54.343 54.840 -0.908 0.000 0.822 73 L CB 2.144 43.139 42.059 -1.774 0.000 1.256 73 L HN 0.985 nan 8.230 nan 0.000 0.413 74 T N 6.138 120.500 114.554 -0.320 0.000 2.841 74 T HA 0.622 4.955 4.350 -0.028 0.000 0.283 74 T C -0.419 174.143 174.700 -0.230 0.000 1.000 74 T CA -0.170 61.787 62.100 -0.238 0.000 0.977 74 T CB 1.183 69.950 68.868 -0.169 0.000 0.979 74 T HN 0.429 nan 8.240 nan 0.000 0.446 75 I N 2.936 123.344 120.570 -0.269 0.000 2.390 75 I HA 0.177 4.330 4.170 -0.028 0.000 0.283 75 I C 1.628 177.574 176.117 -0.284 0.000 1.016 75 I CA -0.564 60.519 61.300 -0.362 0.000 1.151 75 I CB 1.731 39.478 38.000 -0.420 0.000 1.293 75 I HN 0.795 nan 8.210 nan 0.000 0.458 76 S N 2.864 118.408 115.700 -0.261 0.000 2.387 76 S HA -0.146 4.307 4.470 -0.028 0.000 0.230 76 S C 0.981 175.478 174.600 -0.171 0.000 1.035 76 S CA 1.293 59.382 58.200 -0.185 0.000 1.014 76 S CB -0.092 63.012 63.200 -0.159 0.000 0.836 76 S HN 0.688 nan 8.310 nan 0.000 0.466 77 T N 2.380 116.806 114.554 -0.212 0.000 3.578 77 T HA 0.480 4.813 4.350 -0.028 0.000 0.329 77 T C -0.956 173.616 174.700 -0.214 0.000 0.913 77 T CA -1.100 60.898 62.100 -0.170 0.000 1.029 77 T CB 0.226 69.018 68.868 -0.127 0.000 1.045 77 T HN 0.360 nan 8.240 nan 0.000 0.460 78 L N 3.091 124.188 121.223 -0.211 0.000 2.417 78 L HA 0.777 5.100 4.340 -0.028 0.000 0.268 78 L C 0.293 177.048 176.870 -0.192 0.000 1.158 78 L CA -0.560 54.125 54.840 -0.258 0.000 0.819 78 L CB -0.254 41.600 42.059 -0.340 0.000 1.112 78 L HN 0.451 nan 8.230 nan 0.000 0.458 79 R N 2.482 122.872 120.500 -0.184 0.000 2.828 79 R HA 0.498 4.821 4.340 -0.028 0.000 0.264 79 R C -1.707 174.565 176.300 -0.047 0.000 1.022 79 R CA -2.337 53.719 56.100 -0.074 0.000 1.021 79 R CB 0.617 30.896 30.300 -0.035 0.000 1.163 79 R HN 0.427 nan 8.270 nan 0.000 0.494 80 P HA -0.205 nan 4.420 nan 0.000 0.217 80 P C 0.546 178.004 177.300 0.263 0.000 1.151 80 P CA 1.506 64.785 63.100 0.300 0.000 0.849 80 P CB 0.254 32.076 31.700 0.204 0.000 0.787 81 E N -0.440 119.845 120.200 0.142 0.000 2.516 81 E HA -0.106 4.227 4.350 -0.028 0.000 0.199 81 E C 0.645 177.326 176.600 0.134 0.000 1.069 81 E CA 0.640 57.123 56.400 0.139 0.000 0.876 81 E CB -0.805 28.964 29.700 0.115 0.000 0.843 81 E HN 0.306 nan 8.360 nan 0.000 0.530 82 D N 0.273 120.705 120.400 0.053 0.000 2.350 82 D HA 0.035 4.658 4.640 -0.028 0.000 0.213 82 D C -0.312 176.016 176.300 0.046 0.000 1.031 82 D CA 0.029 54.082 54.000 0.090 0.000 0.861 82 D CB -0.161 40.627 40.800 -0.019 0.000 0.926 82 D HN 0.108 nan 8.370 nan 0.000 0.520 83 F N 1.584 121.642 119.950 0.180 0.000 2.512 83 F HA 0.383 4.895 4.527 -0.024 0.000 0.350 83 F C 0.932 176.813 175.800 0.135 0.000 1.212 83 F CA -0.257 57.842 58.000 0.165 0.000 1.099 83 F CB 0.075 39.141 39.000 0.109 0.000 1.238 83 F HN -0.156 nan 8.300 nan 0.000 0.600 84 A N 1.558 124.534 122.820 0.259 0.000 2.806 84 A HA 0.791 5.094 4.320 -0.028 0.000 0.310 84 A C -0.785 176.815 177.584 0.026 0.000 1.169 84 A CA -0.781 51.302 52.037 0.076 0.000 0.621 84 A CB 0.751 19.692 19.000 -0.099 0.000 1.412 84 A HN 0.209 nan 8.150 nan 0.000 0.576 85 T N 0.788 115.264 114.554 -0.131 0.000 2.797 85 T HA 0.643 4.976 4.350 -0.028 0.000 0.279 85 T C -1.571 172.916 174.700 -0.355 0.000 0.991 85 T CA 0.253 62.269 62.100 -0.140 0.000 0.979 85 T CB 0.432 69.229 68.868 -0.118 0.000 0.943 85 T HN 0.336 nan 8.240 nan 0.000 0.444 86 Y N 1.621 121.850 120.300 -0.118 0.000 2.377 86 Y HA 0.607 5.142 4.550 -0.025 0.000 0.339 86 Y C -0.501 175.365 175.900 -0.057 0.000 1.011 86 Y CA -1.032 57.102 58.100 0.058 0.000 1.093 86 Y CB 1.218 39.791 38.460 0.189 0.000 1.201 86 Y HN 0.587 nan 8.280 nan 0.000 0.455 87 Y N 1.008 121.599 120.300 0.485 0.000 2.512 87 Y HA 0.610 5.143 4.550 -0.029 0.000 0.348 87 Y C -0.127 175.945 175.900 0.288 0.000 0.990 87 Y CA -1.330 56.994 58.100 0.372 0.000 1.033 87 Y CB 1.659 40.312 38.460 0.322 0.000 1.259 87 Y HN 0.756 nan 8.280 nan 0.000 0.461 88 c N 0.802 119.453 118.600 0.085 0.000 2.470 88 c HA 0.862 5.414 4.570 -0.028 0.000 0.341 88 c C -0.806 173.157 174.090 -0.210 0.000 1.190 88 c CA -0.715 55.323 56.329 -0.485 0.000 1.904 88 c CB 1.488 43.311 42.510 -1.145 0.000 2.354 88 c HN 0.903 nan 8.230 nan 0.000 0.509 89 Q N 1.146 120.718 119.800 -0.381 0.000 2.309 89 Q HA 0.507 4.830 4.340 -0.028 0.000 0.273 89 Q C -1.627 174.082 176.000 -0.485 0.000 1.040 89 Q CA -0.098 55.384 55.803 -0.536 0.000 0.834 89 Q CB 2.240 30.483 28.738 -0.825 0.000 1.345 89 Q HN 0.938 nan 8.270 nan 0.000 0.414 90 Q N 2.504 122.049 119.800 -0.424 0.000 2.282 90 Q HA 0.514 4.837 4.340 -0.028 0.000 0.260 90 Q C -1.264 174.504 176.000 -0.387 0.000 0.964 90 Q CA -0.419 55.168 55.803 -0.361 0.000 0.880 90 Q CB 1.456 30.057 28.738 -0.229 0.000 1.286 90 Q HN 0.615 nan 8.270 nan 0.000 0.445 91 L N 2.152 123.100 121.223 -0.458 0.000 3.209 91 L HA 0.318 4.641 4.340 -0.028 0.000 0.279 91 L C 0.362 176.971 176.870 -0.435 0.000 1.301 91 L CA -0.020 54.347 54.840 -0.787 0.000 1.004 91 L CB -0.181 41.362 42.059 -0.858 0.000 1.402 91 L HN 0.919 nan 8.230 nan 0.000 0.577 92 H N -0.088 118.745 119.070 -0.395 0.000 2.439 92 H HA 0.310 4.850 4.556 -0.026 0.000 0.299 92 H C -0.029 174.979 175.328 -0.534 0.000 1.033 92 H CA 0.670 56.432 56.048 -0.477 0.000 1.348 92 H CB 0.419 29.833 29.762 -0.579 0.000 1.449 92 H HN 0.075 nan 8.280 nan 0.000 0.544 93 F N -0.479 119.377 119.950 -0.156 0.000 2.507 93 F HA 0.346 4.856 4.527 -0.028 0.000 0.327 93 F C -0.811 174.910 175.800 -0.132 0.000 1.068 93 F CA -1.016 56.881 58.000 -0.172 0.000 0.965 93 F CB 0.905 39.880 39.000 -0.041 0.000 1.192 93 F HN -0.081 nan 8.300 nan 0.000 0.476 94 Y N 2.375 122.811 120.300 0.227 0.000 2.323 94 Y HA 0.432 4.966 4.550 -0.027 0.000 0.331 94 Y C -1.665 174.277 175.900 0.070 0.000 1.092 94 Y CA -2.233 55.906 58.100 0.066 0.000 1.150 94 Y CB 0.269 38.707 38.460 -0.036 0.000 1.200 94 Y HN 0.325 nan 8.280 nan 0.000 0.472 95 P HA 0.160 nan 4.420 nan 0.000 0.276 95 P C -1.001 176.419 177.300 0.200 0.000 1.244 95 P CA -0.446 62.768 63.100 0.190 0.000 0.801 95 P CB 0.821 32.593 31.700 0.119 0.000 1.006 96 H N 0.416 119.536 119.070 0.084 0.000 3.198 96 H HA 0.099 4.639 4.556 -0.027 0.000 0.255 96 H C 0.312 175.576 175.328 -0.107 0.000 1.729 96 H CA -0.574 55.441 56.048 -0.055 0.000 1.495 96 H CB -0.464 29.254 29.762 -0.073 0.000 1.807 96 H HN 0.386 nan 8.280 nan 0.000 0.554 97 T N 1.262 115.843 114.554 0.044 0.000 2.937 97 T HA -0.019 4.314 4.350 -0.028 0.000 0.316 97 T C 0.093 174.700 174.700 -0.154 0.000 1.079 97 T CA 0.169 62.279 62.100 0.018 0.000 1.131 97 T CB 0.632 69.524 68.868 0.039 0.000 1.000 97 T HN 0.184 nan 8.240 nan 0.000 0.549 98 F N 0.151 120.100 119.950 -0.003 0.000 2.538 98 F HA 0.600 5.110 4.527 -0.028 0.000 0.325 98 F C 1.105 176.924 175.800 0.032 0.000 1.066 98 F CA -0.706 57.285 58.000 -0.015 0.000 0.946 98 F CB 1.563 40.514 39.000 -0.081 0.000 1.199 98 F HN 0.808 nan 8.300 nan 0.000 0.473 99 G N 0.206 109.160 108.800 0.255 0.000 2.621 99 G HA2 0.377 4.320 3.960 -0.028 0.000 0.271 99 G HA3 0.377 4.320 3.960 -0.028 0.000 0.271 99 G C 0.928 176.015 174.900 0.312 0.000 1.236 99 G CA -0.257 44.967 45.100 0.206 0.000 0.958 99 G HN 0.922 nan 8.290 nan 0.000 0.512 100 G N -1.463 107.474 108.800 0.228 0.000 2.848 100 G HA2 0.474 4.417 3.960 -0.028 0.000 0.208 100 G HA3 0.474 4.417 3.960 -0.028 0.000 0.208 100 G C 0.997 176.042 174.900 0.241 0.000 1.152 100 G CA 0.948 46.186 45.100 0.231 0.000 0.789 100 G HN 1.939 nan 8.290 nan 0.000 0.531 101 G N -1.555 107.347 108.800 0.171 0.000 2.716 101 G HA2 0.069 4.012 3.960 -0.028 0.000 0.686 101 G HA3 0.069 4.012 3.960 -0.028 0.000 0.686 101 G C -0.519 174.340 174.900 -0.069 0.000 1.337 101 G CA -0.327 44.638 45.100 -0.225 0.000 0.829 101 G HN 0.602 nan 8.290 nan 0.000 0.599 102 T N 1.661 116.185 114.554 -0.050 0.000 2.840 102 T HA 0.550 4.883 4.350 -0.028 0.000 0.287 102 T C 0.442 175.205 174.700 0.105 0.000 0.991 102 T CA -0.599 61.547 62.100 0.077 0.000 0.964 102 T CB 1.294 70.252 68.868 0.151 0.000 0.954 102 T HN 0.739 nan 8.240 nan 0.000 0.438 103 R N 3.458 124.015 120.500 0.095 0.000 2.221 103 R HA 0.527 4.850 4.340 -0.028 0.000 0.327 103 R C -1.223 175.194 176.300 0.195 0.000 1.033 103 R CA -0.332 55.848 56.100 0.134 0.000 0.887 103 R CB 0.445 30.806 30.300 0.101 0.000 1.057 103 R HN 0.389 nan 8.270 nan 0.000 0.455 104 V N 5.943 126.023 119.914 0.276 0.000 2.347 104 V HA 0.188 4.291 4.120 -0.028 0.000 0.280 104 V C -0.180 176.178 176.094 0.440 0.000 1.021 104 V CA -0.616 61.870 62.300 0.310 0.000 0.847 104 V CB 1.234 33.228 31.823 0.286 0.000 0.990 104 V HN 0.900 nan 8.190 nan 0.000 0.444 105 D N 3.969 124.633 120.400 0.441 0.000 2.497 105 D HA 0.437 5.060 4.640 -0.028 0.000 0.243 105 D C -0.462 176.022 176.300 0.307 0.000 1.039 105 D CA -0.790 53.462 54.000 0.420 0.000 1.052 105 D CB 2.004 43.036 40.800 0.386 0.000 1.344 105 D HN 0.184 nan 8.370 nan 0.000 0.553 106 V N 0.823 120.620 119.914 -0.195 0.000 2.508 106 V HA 0.194 4.297 4.120 -0.028 0.000 0.281 106 V C 1.030 177.018 176.094 -0.177 0.000 1.041 106 V CA -0.405 61.609 62.300 -0.477 0.000 1.016 106 V CB 0.281 31.653 31.823 -0.751 0.000 0.984 106 V HN 0.502 nan 8.190 nan 0.000 0.478 107 R N 5.676 126.135 120.500 -0.069 0.000 2.441 107 R HA 0.639 4.962 4.340 -0.028 0.000 0.284 107 R C 0.009 176.124 176.300 -0.308 0.000 1.070 107 R CA -0.454 55.586 56.100 -0.100 0.000 1.047 107 R CB 0.723 31.067 30.300 0.074 0.000 1.016 107 R HN 0.953 nan 8.270 nan 0.000 0.477 108 R N -0.013 120.180 120.500 -0.512 0.000 2.766 108 R HA 0.299 4.622 4.340 -0.028 0.000 0.270 108 R C -1.140 175.036 176.300 -0.207 0.000 1.035 108 R CA -0.889 54.982 56.100 -0.383 0.000 0.911 108 R CB 0.460 30.458 30.300 -0.502 0.000 1.243 108 R HN 0.630 nan 8.270 nan 0.000 0.460 109 T N -0.792 113.716 114.554 -0.077 0.000 2.900 109 T HA 0.225 4.558 4.350 -0.028 0.000 0.307 109 T C 0.658 175.451 174.700 0.155 0.000 1.065 109 T CA -0.758 61.369 62.100 0.045 0.000 1.105 109 T CB 0.794 69.683 68.868 0.036 0.000 0.979 109 T HN 0.330 nan 8.240 nan 0.000 0.544 110 V N 2.087 122.134 119.914 0.222 0.000 2.617 110 V HA 0.409 4.512 4.120 -0.028 0.000 0.304 110 V C 0.761 177.010 176.094 0.260 0.000 1.040 110 V CA 0.300 62.782 62.300 0.303 0.000 1.149 110 V CB -0.245 31.701 31.823 0.205 0.000 0.914 110 V HN 1.237 nan 8.190 nan 0.000 0.487 111 A N 4.994 128.018 122.820 0.340 0.000 2.357 111 A HA 0.817 5.120 4.320 -0.028 0.000 0.295 111 A C 0.032 177.758 177.584 0.236 0.000 1.121 111 A CA -0.188 51.994 52.037 0.241 0.000 0.742 111 A CB 1.177 20.295 19.000 0.198 0.000 1.181 111 A HN 1.294 nan 8.150 nan 0.000 0.454 112 A N 4.426 127.339 122.820 0.155 0.000 2.445 112 A HA 0.661 4.964 4.320 -0.028 0.000 0.242 112 A C -2.112 175.463 177.584 -0.014 0.000 1.075 112 A CA -1.077 50.992 52.037 0.053 0.000 0.777 112 A CB -0.319 18.721 19.000 0.067 0.000 1.013 112 A HN 0.617 nan 8.150 nan 0.000 0.493 113 P HA 0.184 nan 4.420 nan 0.000 0.274 113 P C -0.575 176.712 177.300 -0.022 0.000 1.231 113 P CA -0.182 62.900 63.100 -0.030 0.000 0.790 113 P CB 0.944 32.486 31.700 -0.263 0.000 0.951 114 S N 0.898 116.636 115.700 0.062 0.000 2.438 114 S HA 0.327 4.780 4.470 -0.028 0.000 0.293 114 S C 0.150 174.695 174.600 -0.092 0.000 1.141 114 S CA -0.569 57.616 58.200 -0.025 0.000 1.080 114 S CB 0.420 63.717 63.200 0.162 0.000 0.978 114 S HN 0.184 nan 8.310 nan 0.000 0.479 115 V N 4.688 124.382 119.914 -0.366 0.000 2.472 115 V HA 0.626 4.729 4.120 -0.028 0.000 0.290 115 V C -0.820 174.887 176.094 -0.645 0.000 1.037 115 V CA -0.540 61.574 62.300 -0.310 0.000 0.908 115 V CB 0.741 32.422 31.823 -0.235 0.000 0.985 115 V HN 0.746 nan 8.190 nan 0.000 0.454 116 F N 3.768 123.648 119.950 -0.116 0.000 2.578 116 F HA 0.658 5.168 4.527 -0.029 0.000 0.311 116 F C -0.324 175.256 175.800 -0.367 0.000 1.094 116 F CA -0.639 57.201 58.000 -0.266 0.000 0.923 116 F CB 1.912 40.711 39.000 -0.334 0.000 1.230 116 F HN 0.312 nan 8.300 nan 0.000 0.450 117 I N 2.358 122.775 120.570 -0.255 0.000 2.474 117 I HA 0.592 4.745 4.170 -0.028 0.000 0.294 117 I C -1.743 174.180 176.117 -0.324 0.000 1.005 117 I CA -0.700 60.536 61.300 -0.108 0.000 1.113 117 I CB 1.307 39.405 38.000 0.164 0.000 1.289 117 I HN 0.437 nan 8.210 nan 0.000 0.436 118 F N 8.175 128.278 119.950 0.255 0.000 2.460 118 F HA 0.516 5.026 4.527 -0.029 0.000 0.341 118 F C -2.133 173.661 175.800 -0.010 0.000 1.130 118 F CA -2.284 55.764 58.000 0.080 0.000 0.962 118 F CB 1.206 40.246 39.000 0.067 0.000 1.171 118 F HN 0.251 nan 8.300 nan 0.000 0.436 119 P HA 0.187 nan 4.420 nan 0.000 0.274 119 P C -2.654 174.527 177.300 -0.198 0.000 1.246 119 P CA -1.321 61.496 63.100 -0.473 0.000 0.795 119 P CB 0.418 31.448 31.700 -1.117 0.000 1.006 120 P HA 0.054 nan 4.420 nan 0.000 0.274 120 P C -0.012 177.170 177.300 -0.196 0.000 1.237 120 P CA -0.043 62.894 63.100 -0.272 0.000 0.793 120 P CB 0.418 31.822 31.700 -0.493 0.000 0.977 121 S N 0.364 115.981 115.700 -0.138 0.000 2.601 121 S HA 0.151 4.604 4.470 -0.028 0.000 0.271 121 S C 0.800 175.357 174.600 -0.072 0.000 1.305 121 S CA -0.446 57.700 58.200 -0.090 0.000 1.022 121 S CB 0.430 63.586 63.200 -0.074 0.000 0.940 121 S HN 0.321 nan 8.310 nan 0.000 0.525 122 D N 0.890 121.267 120.400 -0.038 0.000 2.178 122 D HA -0.110 4.513 4.640 -0.028 0.000 0.201 122 D C 1.671 177.958 176.300 -0.021 0.000 0.980 122 D CA 1.265 55.256 54.000 -0.014 0.000 0.842 122 D CB -0.260 40.541 40.800 0.001 0.000 0.948 122 D HN 0.869 nan 8.370 nan 0.000 0.472 123 E N 0.652 120.834 120.200 -0.030 0.000 2.058 123 E HA -0.240 4.093 4.350 -0.028 0.000 0.194 123 E C 2.014 178.593 176.600 -0.035 0.000 0.997 123 E CA 1.004 57.387 56.400 -0.029 0.000 0.801 123 E CB 0.044 29.724 29.700 -0.032 0.000 0.746 123 E HN 0.257 nan 8.360 nan 0.000 0.450 124 Q N 0.371 120.140 119.800 -0.051 0.000 2.119 124 Q HA -0.156 4.167 4.340 -0.028 0.000 0.201 124 Q C 2.383 178.351 176.000 -0.054 0.000 0.972 124 Q CA 1.091 56.858 55.803 -0.059 0.000 0.847 124 Q CB -0.085 28.602 28.738 -0.084 0.000 0.903 124 Q HN 0.374 nan 8.270 nan 0.000 0.433 125 L N 0.554 121.745 121.223 -0.053 0.000 2.129 125 L HA -0.234 4.089 4.340 -0.028 0.000 0.212 125 L C 2.298 179.165 176.870 -0.005 0.000 1.087 125 L CA 1.491 56.315 54.840 -0.027 0.000 0.757 125 L CB -0.400 41.664 42.059 0.007 0.000 0.896 125 L HN 0.212 nan 8.230 nan 0.000 0.434 126 K N 0.008 120.404 120.400 -0.007 0.000 2.147 126 K HA -0.141 4.162 4.320 -0.028 0.000 0.205 126 K C 2.256 178.853 176.600 -0.005 0.000 1.049 126 K CA 1.569 57.855 56.287 -0.001 0.000 0.936 126 K CB -0.251 32.246 32.500 -0.004 0.000 0.722 126 K HN 0.353 nan 8.250 nan 0.000 0.446 127 S N -0.306 115.386 115.700 -0.013 0.000 2.474 127 S HA -0.015 4.438 4.470 -0.028 0.000 0.235 127 S C 1.558 176.152 174.600 -0.009 0.000 0.997 127 S CA 0.887 59.079 58.200 -0.014 0.000 0.949 127 S CB -0.124 63.063 63.200 -0.023 0.000 0.766 127 S HN 0.487 nan 8.310 nan 0.000 0.517 128 G N -0.705 108.092 108.800 -0.005 0.000 2.179 128 G HA2 -0.155 3.788 3.960 -0.028 0.000 0.220 128 G HA3 -0.155 3.788 3.960 -0.028 0.000 0.220 128 G C 0.136 175.035 174.900 -0.001 0.000 0.990 128 G CA 0.115 45.218 45.100 0.004 0.000 0.646 128 G HN 0.720 nan 8.290 nan 0.000 0.517 129 T N 0.200 114.742 114.554 -0.021 0.000 2.907 129 T HA 0.782 5.115 4.350 -0.028 0.000 0.292 129 T C -0.330 174.319 174.700 -0.085 0.000 1.043 129 T CA 0.366 62.443 62.100 -0.039 0.000 1.003 129 T CB 2.021 70.864 68.868 -0.042 0.000 1.084 129 T HN 1.467 nan 8.240 nan 0.000 0.483 130 A N 1.763 124.510 122.820 -0.122 0.000 2.332 130 A HA 0.720 5.023 4.320 -0.028 0.000 0.300 130 A C -0.292 177.152 177.584 -0.234 0.000 1.153 130 A CA -0.657 51.227 52.037 -0.256 0.000 0.764 130 A CB 0.938 19.674 19.000 -0.441 0.000 1.174 130 A HN 0.639 nan 8.150 nan 0.000 0.467 131 S N 1.030 116.600 115.700 -0.215 0.000 2.433 131 S HA 0.539 4.991 4.470 -0.028 0.000 0.310 131 S C -0.416 174.091 174.600 -0.154 0.000 1.097 131 S CA -0.529 57.572 58.200 -0.165 0.000 1.103 131 S CB 1.362 64.500 63.200 -0.104 0.000 0.992 131 S HN 1.318 nan 8.310 nan 0.000 0.469 132 V N 5.360 125.181 119.914 -0.155 0.000 2.448 132 V HA 0.852 4.955 4.120 -0.028 0.000 0.295 132 V C -0.383 175.785 176.094 0.123 0.000 1.025 132 V CA -0.559 61.743 62.300 0.004 0.000 0.859 132 V CB 1.459 33.316 31.823 0.057 0.000 0.988 132 V HN 0.699 nan 8.190 nan 0.000 0.431 133 V N 6.291 126.437 119.914 0.386 0.000 2.715 133 V HA 0.786 4.889 4.120 -0.028 0.000 0.310 133 V C -0.543 175.964 176.094 0.688 0.000 1.054 133 V CA -0.400 62.222 62.300 0.536 0.000 0.928 133 V CB 1.478 33.511 31.823 0.351 0.000 1.007 133 V HN 1.209 nan 8.190 nan 0.000 0.437 134 c N 6.642 125.607 118.600 0.607 0.000 2.369 134 c HA 0.808 5.361 4.570 -0.028 0.000 0.322 134 c C -0.663 173.589 174.090 0.271 0.000 1.258 134 c CA -0.621 55.881 56.329 0.287 0.000 1.487 134 c CB 0.460 42.897 42.510 -0.123 0.000 2.165 134 c HN 1.110 nan 8.230 nan 0.000 0.483 135 L N 6.709 128.102 121.223 0.283 0.000 2.313 135 L HA 0.768 5.091 4.340 -0.028 0.000 0.283 135 L C -1.294 175.737 176.870 0.269 0.000 1.013 135 L CA -0.117 54.913 54.840 0.318 0.000 0.816 135 L CB 1.314 43.636 42.059 0.439 0.000 1.236 135 L HN 0.570 nan 8.230 nan 0.000 0.419 136 L N 5.224 126.583 121.223 0.226 0.000 2.295 136 L HA 0.510 4.832 4.340 -0.028 0.000 0.281 136 L C -0.372 176.722 176.870 0.374 0.000 1.018 136 L CA -0.075 54.874 54.840 0.181 0.000 0.841 136 L CB 0.963 43.005 42.059 -0.028 0.000 1.218 136 L HN 0.644 nan 8.230 nan 0.000 0.424 137 N N 2.678 121.595 118.700 0.360 0.000 2.400 137 N HA 0.356 5.079 4.740 -0.028 0.000 0.288 137 N C -0.608 175.075 175.510 0.288 0.000 1.024 137 N CA -0.282 52.962 53.050 0.324 0.000 0.894 137 N CB 0.739 39.413 38.487 0.312 0.000 1.173 137 N HN 0.383 nan 8.380 nan 0.000 0.487 138 N N 1.769 120.571 118.700 0.170 0.000 2.614 138 N HA -0.229 4.494 4.740 -0.028 0.000 0.276 138 N C -1.395 174.197 175.510 0.138 0.000 1.119 138 N CA 1.009 54.101 53.050 0.070 0.000 0.742 138 N CB -1.384 37.143 38.487 0.066 0.000 0.900 138 N HN 0.487 nan 8.380 nan 0.000 0.549 139 F N -1.120 118.875 119.950 0.076 0.000 2.618 139 F HA 0.863 5.373 4.527 -0.029 0.000 0.332 139 F C -0.515 175.437 175.800 0.254 0.000 1.061 139 F CA -1.396 56.621 58.000 0.028 0.000 0.974 139 F CB 1.484 40.326 39.000 -0.264 0.000 1.310 139 F HN 0.070 nan 8.300 nan 0.000 0.491 140 Y N 1.524 122.065 120.300 0.402 0.000 2.465 140 Y HA 0.436 4.968 4.550 -0.029 0.000 0.323 140 Y C -2.972 173.236 175.900 0.513 0.000 1.191 140 Y CA -2.009 56.342 58.100 0.419 0.000 1.082 140 Y CB 2.210 40.793 38.460 0.204 0.000 1.334 140 Y HN 0.549 nan 8.280 nan 0.000 0.449 141 P HA 0.152 nan 4.420 nan 0.000 0.277 141 P C 0.193 177.483 177.300 -0.016 0.000 1.276 141 P CA -0.014 62.619 63.100 -0.780 0.000 0.788 141 P CB 1.118 32.452 31.700 -0.609 0.000 1.114 142 R N -0.111 120.244 120.500 -0.242 0.000 2.081 142 R HA -0.156 4.167 4.340 -0.028 0.000 0.235 142 R C 0.711 177.065 176.300 0.090 0.000 1.131 142 R CA 1.128 57.054 56.100 -0.289 0.000 0.960 142 R CB -0.506 29.317 30.300 -0.794 0.000 0.856 142 R HN 0.485 nan 8.270 nan 0.000 0.436 143 E N 0.401 120.601 120.200 0.001 0.000 2.417 143 E HA 0.195 4.528 4.350 -0.028 0.000 0.261 143 E C -1.579 175.058 176.600 0.062 0.000 1.000 143 E CA 0.391 56.796 56.400 0.008 0.000 0.919 143 E CB 1.068 30.736 29.700 -0.054 0.000 0.955 143 E HN 0.356 nan 8.360 nan 0.000 0.455 144 A N 4.740 127.567 122.820 0.011 0.000 2.594 144 A HA 0.583 4.886 4.320 -0.028 0.000 0.295 144 A C -1.291 176.246 177.584 -0.079 0.000 1.071 144 A CA -0.902 51.092 52.037 -0.072 0.000 0.685 144 A CB 1.677 20.463 19.000 -0.356 0.000 1.285 144 A HN 0.457 nan 8.150 nan 0.000 0.405 145 K N 1.616 121.960 120.400 -0.094 0.000 2.376 145 K HA 0.625 4.928 4.320 -0.028 0.000 0.257 145 K C -1.714 174.819 176.600 -0.112 0.000 0.939 145 K CA -0.319 55.922 56.287 -0.077 0.000 0.809 145 K CB 1.846 34.310 32.500 -0.060 0.000 1.121 145 K HN 0.510 nan 8.250 nan 0.000 0.425 146 V N 4.622 124.474 119.914 -0.104 0.000 2.417 146 V HA 0.363 4.466 4.120 -0.028 0.000 0.291 146 V C -0.450 175.551 176.094 -0.155 0.000 1.024 146 V CA -0.730 61.464 62.300 -0.177 0.000 0.861 146 V CB 1.716 33.431 31.823 -0.181 0.000 0.985 146 V HN 0.670 nan 8.190 nan 0.000 0.436 147 Q N 3.374 123.044 119.800 -0.217 0.000 2.321 147 Q HA 0.382 4.705 4.340 -0.028 0.000 0.270 147 Q C -1.564 174.334 176.000 -0.171 0.000 1.032 147 Q CA -0.426 55.309 55.803 -0.114 0.000 0.784 147 Q CB 2.846 31.546 28.738 -0.063 0.000 1.264 147 Q HN 0.727 nan 8.270 nan 0.000 0.448 148 W N 2.294 123.591 121.300 -0.004 0.000 2.417 148 W HA 0.405 5.048 4.660 -0.028 0.000 0.317 148 W C 0.203 176.703 176.519 -0.033 0.000 1.121 148 W CA -0.338 57.006 57.345 -0.002 0.000 1.208 148 W CB 1.219 30.694 29.460 0.024 0.000 1.253 148 W HN 0.195 nan 8.180 nan 0.000 0.533 149 K N 2.135 122.664 120.400 0.215 0.000 2.468 149 K HA 0.628 4.931 4.320 -0.028 0.000 0.252 149 K C -1.550 175.027 176.600 -0.037 0.000 0.932 149 K CA -1.033 55.285 56.287 0.052 0.000 0.794 149 K CB 2.630 35.122 32.500 -0.014 0.000 1.241 149 K HN 0.135 nan 8.250 nan 0.000 0.428 150 V N 2.746 122.568 119.914 -0.154 0.000 2.443 150 V HA 0.128 4.231 4.120 -0.028 0.000 0.293 150 V C -0.571 175.337 176.094 -0.311 0.000 1.021 150 V CA -0.725 61.346 62.300 -0.381 0.000 0.848 150 V CB 1.425 32.979 31.823 -0.448 0.000 0.998 150 V HN 0.868 nan 8.190 nan 0.000 0.424 151 D N 4.039 124.264 120.400 -0.291 0.000 2.686 151 D HA -0.215 4.408 4.640 -0.028 0.000 0.235 151 D C 0.962 177.198 176.300 -0.106 0.000 1.160 151 D CA 1.404 55.313 54.000 -0.151 0.000 0.645 151 D CB -0.910 39.858 40.800 -0.053 0.000 1.039 151 D HN 0.922 nan 8.370 nan 0.000 0.423 152 N N -2.280 116.354 118.700 -0.109 0.000 2.778 152 N HA -0.258 4.465 4.740 -0.028 0.000 0.249 152 N C -0.361 175.110 175.510 -0.064 0.000 1.069 152 N CA 1.331 54.336 53.050 -0.074 0.000 0.831 152 N CB -0.707 37.748 38.487 -0.054 0.000 1.142 152 N HN 0.590 nan 8.380 nan 0.000 0.573 153 A N 0.262 123.031 122.820 -0.085 0.000 2.276 153 A HA 0.551 4.854 4.320 -0.028 0.000 0.300 153 A C 0.140 177.696 177.584 -0.046 0.000 1.235 153 A CA -0.498 51.498 52.037 -0.070 0.000 0.867 153 A CB 0.557 19.497 19.000 -0.101 0.000 1.137 153 A HN 0.370 nan 8.150 nan 0.000 0.527 154 L N 2.808 124.019 121.223 -0.020 0.000 2.462 154 L HA 0.163 4.486 4.340 -0.028 0.000 0.272 154 L C -0.004 176.878 176.870 0.021 0.000 1.166 154 L CA 0.688 55.534 54.840 0.010 0.000 0.880 154 L CB 0.303 42.367 42.059 0.009 0.000 1.142 154 L HN 0.658 nan 8.230 nan 0.000 0.473 155 Q N 3.794 123.633 119.800 0.065 0.000 2.256 155 Q HA 0.426 4.749 4.340 -0.028 0.000 0.254 155 Q C -0.629 175.416 176.000 0.074 0.000 0.916 155 Q CA -0.134 55.705 55.803 0.060 0.000 0.932 155 Q CB 1.594 30.383 28.738 0.085 0.000 1.207 155 Q HN 0.705 nan 8.270 nan 0.000 0.426 156 S N -0.036 115.688 115.700 0.040 0.000 2.575 156 S HA 0.588 5.041 4.470 -0.028 0.000 0.278 156 S C 0.419 175.035 174.600 0.026 0.000 1.139 156 S CA 0.409 58.634 58.200 0.042 0.000 0.954 156 S CB 0.974 64.193 63.200 0.032 0.000 1.054 156 S HN 0.873 nan 8.310 nan 0.000 0.483 157 G N 3.946 112.764 108.800 0.030 0.000 2.199 157 G HA2 -0.253 3.690 3.960 -0.028 0.000 0.254 157 G HA3 -0.253 3.690 3.960 -0.028 0.000 0.254 157 G C 0.097 175.000 174.900 0.005 0.000 0.982 157 G CA 0.542 45.653 45.100 0.018 0.000 0.632 157 G HN 1.189 nan 8.290 nan 0.000 0.529 158 N N 0.183 118.878 118.700 -0.008 0.000 2.338 158 N HA 0.420 5.143 4.740 -0.028 0.000 0.251 158 N C 0.165 175.628 175.510 -0.079 0.000 1.199 158 N CA 0.527 53.552 53.050 -0.041 0.000 0.879 158 N CB 0.390 38.843 38.487 -0.056 0.000 1.159 158 N HN 0.910 nan 8.380 nan 0.000 0.514 159 S N -1.182 114.500 115.700 -0.029 0.000 2.595 159 S HA 0.642 5.095 4.470 -0.028 0.000 0.281 159 S C -0.963 173.669 174.600 0.054 0.000 1.117 159 S CA -0.738 57.452 58.200 -0.016 0.000 0.873 159 S CB 2.485 65.724 63.200 0.064 0.000 1.108 159 S HN 0.131 nan 8.310 nan 0.000 0.477 160 Q N 0.325 120.171 119.800 0.077 0.000 2.379 160 Q HA 0.534 4.857 4.340 -0.028 0.000 0.278 160 Q C -1.486 174.589 176.000 0.125 0.000 1.068 160 Q CA -0.690 55.164 55.803 0.085 0.000 0.816 160 Q CB 2.740 31.509 28.738 0.052 0.000 1.387 160 Q HN 0.910 nan 8.270 nan 0.000 0.413 161 E N -0.367 119.903 120.200 0.116 0.000 2.429 161 E HA 0.778 5.111 4.350 -0.028 0.000 0.276 161 E C -1.328 175.335 176.600 0.105 0.000 0.953 161 E CA -0.910 55.568 56.400 0.131 0.000 0.787 161 E CB 2.092 31.879 29.700 0.144 0.000 1.307 161 E HN 0.495 nan 8.360 nan 0.000 0.458 162 S N 0.007 115.774 115.700 0.113 0.000 2.556 162 S HA 0.669 5.122 4.470 -0.028 0.000 0.271 162 S C -1.108 173.565 174.600 0.121 0.000 1.135 162 S CA -0.752 57.507 58.200 0.099 0.000 0.858 162 S CB 1.643 64.892 63.200 0.082 0.000 1.114 162 S HN 0.425 nan 8.310 nan 0.000 0.468 163 V N 2.119 122.103 119.914 0.117 0.000 2.769 163 V HA 0.699 4.802 4.120 -0.028 0.000 0.312 163 V C 0.691 176.866 176.094 0.134 0.000 1.061 163 V CA -0.483 61.903 62.300 0.144 0.000 0.931 163 V CB 2.020 33.923 31.823 0.132 0.000 1.010 163 V HN 1.189 nan 8.190 nan 0.000 0.433 164 T N 0.547 115.187 114.554 0.144 0.000 2.788 164 T HA 0.489 4.822 4.350 -0.028 0.000 0.287 164 T C -0.057 174.741 174.700 0.163 0.000 1.007 164 T CA -0.539 61.629 62.100 0.113 0.000 1.005 164 T CB 1.014 69.918 68.868 0.061 0.000 1.012 164 T HN 0.575 nan 8.240 nan 0.000 0.530 165 E N 0.445 120.700 120.200 0.092 0.000 2.373 165 E HA 0.171 4.504 4.350 -0.028 0.000 0.263 165 E C 0.103 176.670 176.600 -0.054 0.000 1.073 165 E CA -0.223 56.230 56.400 0.088 0.000 0.894 165 E CB 0.513 30.236 29.700 0.039 0.000 1.008 165 E HN 0.663 nan 8.360 nan 0.000 0.420 166 Q N 1.662 121.350 119.800 -0.186 0.000 2.286 166 Q HA -0.089 4.234 4.340 -0.028 0.000 0.290 166 Q C -0.725 175.066 176.000 -0.348 0.000 1.049 166 Q CA 0.053 55.468 55.803 -0.647 0.000 0.923 166 Q CB 0.447 28.828 28.738 -0.596 0.000 1.183 166 Q HN 0.451 nan 8.270 nan 0.000 0.383 167 D N 1.783 121.970 120.400 -0.354 0.000 2.458 167 D HA -0.020 4.603 4.640 -0.028 0.000 0.243 167 D C 0.409 176.594 176.300 -0.193 0.000 1.146 167 D CA 0.414 54.284 54.000 -0.216 0.000 0.877 167 D CB 0.861 41.547 40.800 -0.190 0.000 1.176 167 D HN 0.549 nan 8.370 nan 0.000 0.461 168 S N 2.717 118.336 115.700 -0.134 0.000 2.399 168 S HA -0.142 4.311 4.470 -0.028 0.000 0.231 168 S C 1.509 176.040 174.600 -0.115 0.000 1.022 168 S CA 0.986 59.117 58.200 -0.115 0.000 0.983 168 S CB 0.032 63.189 63.200 -0.072 0.000 0.803 168 S HN 0.501 nan 8.310 nan 0.000 0.480 169 K N 0.533 120.869 120.400 -0.106 0.000 2.168 169 K HA 0.008 4.311 4.320 -0.028 0.000 0.201 169 K C 1.138 177.672 176.600 -0.109 0.000 1.049 169 K CA 1.281 57.512 56.287 -0.093 0.000 0.974 169 K CB 0.002 32.461 32.500 -0.068 0.000 0.792 169 K HN 0.356 nan 8.250 nan 0.000 0.463 170 D N -0.980 119.346 120.400 -0.124 0.000 2.398 170 D HA 0.059 4.682 4.640 -0.028 0.000 0.210 170 D C -0.100 176.087 176.300 -0.189 0.000 1.094 170 D CA -0.032 53.890 54.000 -0.131 0.000 0.839 170 D CB 0.564 41.309 40.800 -0.092 0.000 0.963 170 D HN -0.135 nan 8.370 nan 0.000 0.506 171 S N -0.773 114.782 115.700 -0.241 0.000 3.445 171 S HA -0.184 4.269 4.470 -0.028 0.000 0.319 171 S C 0.568 174.960 174.600 -0.348 0.000 1.209 171 S CA 1.121 59.121 58.200 -0.335 0.000 0.934 171 S CB -2.523 60.445 63.200 -0.387 0.000 0.999 171 S HN 0.845 nan 8.310 nan 0.000 0.582 172 T N -1.452 112.925 114.554 -0.295 0.000 2.923 172 T HA 0.773 5.106 4.350 -0.028 0.000 0.281 172 T C -0.312 174.085 174.700 -0.503 0.000 0.995 172 T CA -0.624 61.326 62.100 -0.250 0.000 0.985 172 T CB 1.110 69.903 68.868 -0.126 0.000 1.114 172 T HN 0.177 nan 8.240 nan 0.000 0.548 173 Y N -0.988 119.058 120.300 -0.424 0.000 2.598 173 Y HA 0.671 5.203 4.550 -0.029 0.000 0.340 173 Y C 0.362 175.807 175.900 -0.758 0.000 1.038 173 Y CA -0.894 56.857 58.100 -0.580 0.000 1.100 173 Y CB 2.726 40.730 38.460 -0.761 0.000 1.281 173 Y HN 0.758 nan 8.280 nan 0.000 0.488 174 S N 1.592 117.195 115.700 -0.162 0.000 2.569 174 S HA 0.709 5.161 4.470 -0.028 0.000 0.280 174 S C -1.830 172.950 174.600 0.300 0.000 1.111 174 S CA -0.750 57.519 58.200 0.115 0.000 0.887 174 S CB 1.862 65.127 63.200 0.109 0.000 1.095 174 S HN 0.564 nan 8.310 nan 0.000 0.476 175 L N 1.668 123.165 121.223 0.457 0.000 2.422 175 L HA 0.803 5.126 4.340 -0.028 0.000 0.264 175 L C -0.941 176.074 176.870 0.242 0.000 0.984 175 L CA -0.165 54.875 54.840 0.333 0.000 0.819 175 L CB 2.093 44.374 42.059 0.371 0.000 1.330 175 L HN 0.657 nan 8.230 nan 0.000 0.410 176 S N 2.416 118.236 115.700 0.199 0.000 2.519 176 S HA 0.643 5.096 4.470 -0.028 0.000 0.309 176 S C -1.056 173.668 174.600 0.207 0.000 1.100 176 S CA -0.381 57.938 58.200 0.200 0.000 1.059 176 S CB 1.510 64.809 63.200 0.165 0.000 1.008 176 S HN 0.677 nan 8.310 nan 0.000 0.478 177 S N 3.378 119.240 115.700 0.270 0.000 2.502 177 S HA 0.699 5.152 4.470 -0.028 0.000 0.304 177 S C -0.907 173.972 174.600 0.464 0.000 1.097 177 S CA -0.383 58.029 58.200 0.353 0.000 1.045 177 S CB 1.273 64.711 63.200 0.398 0.000 1.019 177 S HN 0.713 nan 8.310 nan 0.000 0.481 178 T N 5.094 119.819 114.554 0.286 0.000 2.786 178 T HA 0.450 4.783 4.350 -0.028 0.000 0.283 178 T C -0.865 173.754 174.700 -0.136 0.000 0.992 178 T CA -0.408 61.759 62.100 0.111 0.000 0.954 178 T CB 1.005 69.903 68.868 0.049 0.000 0.934 178 T HN 0.569 nan 8.240 nan 0.000 0.440 179 L N 4.054 124.954 121.223 -0.539 0.000 2.264 179 L HA 0.605 4.928 4.340 -0.028 0.000 0.289 179 L C -0.259 176.369 176.870 -0.405 0.000 1.044 179 L CA 0.211 54.579 54.840 -0.786 0.000 0.807 179 L CB 1.032 42.092 42.059 -1.665 0.000 1.192 179 L HN 0.550 nan 8.230 nan 0.000 0.425 180 T N 6.760 121.165 114.554 -0.248 0.000 2.779 180 T HA 0.689 5.022 4.350 -0.028 0.000 0.280 180 T C -0.338 174.301 174.700 -0.101 0.000 0.987 180 T CA -0.305 61.705 62.100 -0.149 0.000 0.966 180 T CB 0.739 69.549 68.868 -0.095 0.000 0.933 180 T HN 0.493 nan 8.240 nan 0.000 0.442 181 L N 1.737 122.919 121.223 -0.069 0.000 2.359 181 L HA 0.655 4.977 4.340 -0.028 0.000 0.256 181 L C 0.533 177.414 176.870 0.019 0.000 1.026 181 L CA -1.303 53.538 54.840 0.003 0.000 0.828 181 L CB 2.143 44.251 42.059 0.083 0.000 1.406 181 L HN 0.665 nan 8.230 nan 0.000 0.413 182 S N -0.552 115.181 115.700 0.054 0.000 2.603 182 S HA 0.150 4.603 4.470 -0.028 0.000 0.268 182 S C 0.803 175.462 174.600 0.099 0.000 1.317 182 S CA -0.397 57.835 58.200 0.054 0.000 1.012 182 S CB 1.391 64.624 63.200 0.056 0.000 0.926 182 S HN 0.784 nan 8.310 nan 0.000 0.539 183 K N 1.260 121.709 120.400 0.082 0.000 2.103 183 K HA -0.147 4.156 4.320 -0.028 0.000 0.207 183 K C 2.124 178.822 176.600 0.164 0.000 1.048 183 K CA 1.414 57.776 56.287 0.126 0.000 0.930 183 K CB -0.908 31.640 32.500 0.080 0.000 0.716 183 K HN 0.769 nan 8.250 nan 0.000 0.444 184 A N 1.716 124.604 122.820 0.113 0.000 1.883 184 A HA -0.205 4.098 4.320 -0.028 0.000 0.217 184 A C 1.715 179.376 177.584 0.129 0.000 1.186 184 A CA 2.061 54.155 52.037 0.096 0.000 0.624 184 A CB -0.657 18.383 19.000 0.066 0.000 0.822 184 A HN 0.449 nan 8.150 nan 0.000 0.444 185 D N -1.871 118.634 120.400 0.174 0.000 2.144 185 D HA -0.134 4.489 4.640 -0.028 0.000 0.200 185 D C 1.666 178.204 176.300 0.396 0.000 0.978 185 D CA 1.402 55.563 54.000 0.269 0.000 0.833 185 D CB -0.431 40.507 40.800 0.230 0.000 0.961 185 D HN 0.593 nan 8.370 nan 0.000 0.470 186 Y N 2.133 122.562 120.300 0.215 0.000 2.181 186 Y HA -0.158 4.375 4.550 -0.028 0.000 0.288 186 Y C 1.927 177.972 175.900 0.242 0.000 1.146 186 Y CA 1.409 59.657 58.100 0.248 0.000 1.164 186 Y CB 0.077 38.579 38.460 0.070 0.000 0.982 186 Y HN -0.107 nan 8.280 nan 0.000 0.515 187 E N 0.096 120.328 120.200 0.054 0.000 2.347 187 E HA -0.131 4.202 4.350 -0.028 0.000 0.196 187 E C 1.780 178.331 176.600 -0.082 0.000 1.008 187 E CA 0.802 57.166 56.400 -0.059 0.000 0.852 187 E CB -0.141 29.574 29.700 0.025 0.000 0.783 187 E HN 0.526 nan 8.360 nan 0.000 0.505 188 K N -0.044 120.307 120.400 -0.083 0.000 2.366 188 K HA 0.006 4.309 4.320 -0.028 0.000 0.198 188 K C 0.283 176.535 176.600 -0.579 0.000 1.044 188 K CA 0.521 56.627 56.287 -0.301 0.000 0.973 188 K CB 0.166 32.451 32.500 -0.359 0.000 0.767 188 K HN 0.169 nan 8.250 nan 0.000 0.475 189 H N -1.781 117.279 119.070 -0.017 0.000 2.797 189 H HA 0.210 4.749 4.556 -0.028 0.000 0.362 189 H C 0.533 175.820 175.328 -0.069 0.000 1.183 189 H CA -0.766 55.237 56.048 -0.074 0.000 1.197 189 H CB 1.795 31.468 29.762 -0.149 0.000 1.835 189 H HN -0.297 nan 8.280 nan 0.000 0.567 190 K N 0.252 120.640 120.400 -0.021 0.000 2.266 190 K HA 0.185 4.488 4.320 -0.028 0.000 0.209 190 K C -0.570 175.992 176.600 -0.064 0.000 1.065 190 K CA 0.510 56.791 56.287 -0.010 0.000 0.946 190 K CB 0.357 32.846 32.500 -0.019 0.000 1.069 190 K HN 0.370 nan 8.250 nan 0.000 0.472 191 V N 2.155 121.929 119.914 -0.233 0.000 2.465 191 V HA 0.384 4.487 4.120 -0.028 0.000 0.279 191 V C -0.869 174.870 176.094 -0.592 0.000 1.045 191 V CA -0.803 61.336 62.300 -0.270 0.000 0.938 191 V CB 0.537 32.254 31.823 -0.177 0.000 0.986 191 V HN 0.083 nan 8.190 nan 0.000 0.467 192 Y N 2.337 122.380 120.300 -0.427 0.000 2.328 192 Y HA 0.584 5.117 4.550 -0.029 0.000 0.336 192 Y C 0.277 176.027 175.900 -0.250 0.000 0.960 192 Y CA -0.507 57.354 58.100 -0.398 0.000 1.134 192 Y CB 1.701 39.674 38.460 -0.812 0.000 1.166 192 Y HN 0.776 nan 8.280 nan 0.000 0.464 193 E N 2.678 122.894 120.200 0.028 0.000 2.210 193 E HA 0.508 4.841 4.350 -0.028 0.000 0.266 193 E C -1.608 174.970 176.600 -0.038 0.000 0.883 193 E CA -0.762 55.636 56.400 -0.004 0.000 0.761 193 E CB 1.549 31.215 29.700 -0.057 0.000 1.156 193 E HN 0.730 nan 8.360 nan 0.000 0.412 194 c N 4.969 123.440 118.600 -0.214 0.000 2.293 194 c HA 0.440 4.993 4.570 -0.028 0.000 0.323 194 c C -0.417 173.465 174.090 -0.346 0.000 1.240 194 c CA -0.383 55.618 56.329 -0.546 0.000 1.497 194 c CB -0.004 42.098 42.510 -0.681 0.000 2.171 194 c HN 0.877 nan 8.230 nan 0.000 0.465 195 E N 4.499 124.511 120.200 -0.314 0.000 2.134 195 E HA 0.588 4.921 4.350 -0.028 0.000 0.278 195 E C -1.223 175.249 176.600 -0.214 0.000 0.959 195 E CA -0.360 55.914 56.400 -0.209 0.000 0.783 195 E CB 1.385 31.000 29.700 -0.143 0.000 1.095 195 E HN 0.635 nan 8.360 nan 0.000 0.399 196 V N 4.179 123.983 119.914 -0.184 0.000 2.417 196 V HA 0.318 4.421 4.120 -0.028 0.000 0.291 196 V C -0.143 175.878 176.094 -0.122 0.000 1.024 196 V CA -0.577 61.618 62.300 -0.174 0.000 0.861 196 V CB 1.862 33.565 31.823 -0.199 0.000 0.985 196 V HN 0.733 nan 8.190 nan 0.000 0.436 197 T N 4.995 119.487 114.554 -0.104 0.000 2.797 197 T HA 0.563 4.896 4.350 -0.028 0.000 0.279 197 T C -0.804 173.882 174.700 -0.022 0.000 0.991 197 T CA -0.282 61.780 62.100 -0.063 0.000 0.979 197 T CB 0.449 69.278 68.868 -0.065 0.000 0.943 197 T HN 0.790 nan 8.240 nan 0.000 0.444 198 H N 1.806 120.801 119.070 -0.125 0.000 3.094 198 H HA 0.162 4.701 4.556 -0.028 0.000 0.346 198 H C 0.542 175.830 175.328 -0.066 0.000 1.238 198 H CA -0.426 55.548 56.048 -0.123 0.000 1.209 198 H CB 1.872 31.523 29.762 -0.184 0.000 1.911 198 H HN 0.687 nan 8.280 nan 0.000 0.540 199 Q N 2.561 121.984 119.800 -0.628 0.000 2.152 199 Q HA -0.104 4.219 4.340 -0.028 0.000 0.206 199 Q C 1.360 177.299 176.000 -0.101 0.000 0.985 199 Q CA 2.159 57.765 55.803 -0.329 0.000 0.863 199 Q CB -0.292 28.238 28.738 -0.347 0.000 0.904 199 Q HN 0.813 nan 8.270 nan 0.000 0.422 200 G N 0.154 109.012 108.800 0.097 0.000 2.776 200 G HA2 0.069 4.012 3.960 -0.028 0.000 0.209 200 G HA3 0.069 4.012 3.960 -0.028 0.000 0.209 200 G C 0.198 175.183 174.900 0.142 0.000 1.145 200 G CA -0.083 45.150 45.100 0.222 0.000 0.791 200 G HN 0.204 nan 8.290 nan 0.000 0.530 201 L N 1.409 122.697 121.223 0.108 0.000 2.298 201 L HA 0.209 4.532 4.340 -0.028 0.000 0.284 201 L C 1.750 178.627 176.870 0.010 0.000 1.013 201 L CA -0.526 54.341 54.840 0.044 0.000 0.824 201 L CB 1.918 43.994 42.059 0.029 0.000 1.221 201 L HN 0.182 nan 8.230 nan 0.000 0.418 202 S N 0.828 116.531 115.700 0.005 0.000 2.387 202 S HA -0.098 4.355 4.470 -0.028 0.000 0.230 202 S C 0.860 175.452 174.600 -0.014 0.000 1.035 202 S CA 0.776 58.973 58.200 -0.005 0.000 1.014 202 S CB 0.017 63.214 63.200 -0.004 0.000 0.836 202 S HN 0.540 nan 8.310 nan 0.000 0.466 203 S N 1.164 116.853 115.700 -0.018 0.000 2.564 203 S HA 0.641 5.094 4.470 -0.028 0.000 0.274 203 S C -3.015 171.565 174.600 -0.034 0.000 1.124 203 S CA -1.574 56.610 58.200 -0.026 0.000 0.869 203 S CB 1.476 64.660 63.200 -0.026 0.000 1.105 203 S HN 0.078 nan 8.310 nan 0.000 0.472 204 P HA 0.122 nan 4.420 nan 0.000 0.266 204 P C -1.137 176.124 177.300 -0.065 0.000 1.195 204 P CA -0.157 62.909 63.100 -0.057 0.000 0.768 204 P CB 0.444 32.107 31.700 -0.061 0.000 0.838 205 V N 3.661 123.526 119.914 -0.083 0.000 2.547 205 V HA 0.495 4.598 4.120 -0.028 0.000 0.299 205 V C -0.484 175.542 176.094 -0.113 0.000 1.040 205 V CA 0.003 62.247 62.300 -0.093 0.000 0.913 205 V CB 1.769 33.530 31.823 -0.103 0.000 0.992 205 V HN 0.490 nan 8.190 nan 0.000 0.449 206 T N 6.884 121.376 114.554 -0.104 0.000 2.809 206 T HA 0.521 4.854 4.350 -0.028 0.000 0.284 206 T C -0.827 173.811 174.700 -0.103 0.000 0.992 206 T CA -0.654 61.380 62.100 -0.110 0.000 0.957 206 T CB 1.028 69.843 68.868 -0.087 0.000 0.942 206 T HN 0.602 nan 8.240 nan 0.000 0.439 207 K N 2.496 122.827 120.400 -0.116 0.000 2.182 207 K HA 0.782 5.085 4.320 -0.028 0.000 0.262 207 K C -0.159 176.425 176.600 -0.027 0.000 0.957 207 K CA -0.652 55.585 56.287 -0.083 0.000 0.842 207 K CB 1.904 34.333 32.500 -0.118 0.000 1.099 207 K HN 0.801 nan 8.250 nan 0.000 0.438 208 S N 0.933 116.652 115.700 0.031 0.000 2.671 208 S HA 0.842 5.295 4.470 -0.028 0.000 0.277 208 S C -1.006 173.716 174.600 0.205 0.000 1.165 208 S CA -0.944 57.295 58.200 0.066 0.000 0.822 208 S CB 1.289 64.484 63.200 -0.009 0.000 1.150 208 S HN 0.491 nan 8.310 nan 0.000 0.479 209 F N -1.010 119.027 119.950 0.144 0.000 2.654 209 F HA 0.708 5.218 4.527 -0.029 0.000 0.308 209 F C -1.678 174.242 175.800 0.201 0.000 1.108 209 F CA -1.019 57.069 58.000 0.148 0.000 0.957 209 F CB 0.995 40.085 39.000 0.150 0.000 1.309 209 F HN 0.513 nan 8.300 nan 0.000 0.446 210 N N 2.645 121.586 118.700 0.402 0.000 2.425 210 N HA 0.266 4.989 4.740 -0.028 0.000 0.268 210 N C 0.892 176.674 175.510 0.453 0.000 0.991 210 N CA -0.558 52.663 53.050 0.286 0.000 0.931 210 N CB 2.184 40.767 38.487 0.160 0.000 1.130 210 N HN 0.937 nan 8.380 nan 0.000 0.493 211 R N 2.281 123.046 120.500 0.443 0.000 2.140 211 R HA -0.172 4.151 4.340 -0.028 0.000 0.250 211 R C 1.409 177.832 176.300 0.204 0.000 1.150 211 R CA 2.280 58.597 56.100 0.361 0.000 0.966 211 R CB -0.299 30.019 30.300 0.031 0.000 0.869 211 R HN 0.637 nan 8.270 nan 0.000 0.445 212 G N -0.813 108.069 108.800 0.136 0.000 2.744 212 G HA2 0.000 3.943 3.960 -0.028 0.000 0.211 212 G HA3 0.000 3.943 3.960 -0.028 0.000 0.211 212 G C -0.088 174.869 174.900 0.095 0.000 1.146 212 G CA -0.073 45.082 45.100 0.092 0.000 0.787 212 G HN 0.397 nan 8.290 nan 0.000 0.534 213 E N 0.000 120.273 120.200 0.122 0.000 2.725 213 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 213 E CA 0.000 56.462 56.400 0.104 0.000 0.976 213 E CB 0.000 29.753 29.700 0.089 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440