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 1dek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIFLSGVK RSGKDTTADF IMSNYSAVKY QLAGPIKDAL AYAWGVFAAN DATA SEQUENCE TDYPXLTRKE FEGIDYDRET NLNLTKLEVI TIMEQAFCYL NGKSPIKGVF DATA SEQUENCE VFDDEGKESV NFVAFNKITD VINNIEDQWS VRRLMQALGT DLIVNNFDRM DATA SEQUENCE YWVKLFALDY LDKFNSGYDY YIVPDTRQDH EMDAARAMGA TVIHVVRPGQ DATA SEQUENCE KSNDTHITEA GLPIRDGDLV ITNDGSLEEL FSKIKNTLKV L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 K N 3.841 124.297 120.400 0.094 0.000 2.265 2 K HA 0.571 4.890 4.320 -0.001 0.000 0.267 2 K C -1.196 175.569 176.600 0.275 0.000 0.994 2 K CA -0.969 55.406 56.287 0.148 0.000 0.860 2 K CB 2.303 34.853 32.500 0.084 0.000 1.099 2 K HN 0.533 nan 8.250 nan 0.000 0.448 3 L N 4.728 126.105 121.223 0.257 0.000 2.278 3 L HA 0.379 4.718 4.340 -0.001 0.000 0.287 3 L C -0.921 176.107 176.870 0.263 0.000 1.072 3 L CA -0.321 54.676 54.840 0.262 0.000 0.819 3 L CB 0.266 42.398 42.059 0.123 0.000 1.176 3 L HN 0.649 nan 8.230 nan 0.000 0.435 4 I N 5.349 126.077 120.570 0.264 0.000 2.436 4 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 4 I C -1.040 175.175 176.117 0.162 0.000 1.010 4 I CA -0.487 60.929 61.300 0.194 0.000 1.098 4 I CB 1.498 39.554 38.000 0.093 0.000 1.266 4 I HN 0.389 nan 8.210 nan 0.000 0.434 5 F N 6.305 126.212 119.950 -0.072 0.000 2.411 5 F HA 0.495 5.021 4.527 -0.001 0.000 0.352 5 F C 0.005 175.723 175.800 -0.136 0.000 1.123 5 F CA -0.413 57.515 58.000 -0.120 0.000 1.044 5 F CB 1.206 40.109 39.000 -0.161 0.000 1.135 5 F HN 0.132 nan 8.300 nan 0.000 0.461 6 L N 2.517 123.717 121.223 -0.039 0.000 2.343 6 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 6 L C 0.058 176.887 176.870 -0.068 0.000 1.056 6 L CA -0.644 54.157 54.840 -0.065 0.000 0.804 6 L CB 1.843 43.860 42.059 -0.070 0.000 1.203 6 L HN 0.534 nan 8.230 nan 0.000 0.440 7 S N 0.901 116.546 115.700 -0.091 0.000 2.571 7 S HA 0.884 5.354 4.470 -0.001 0.000 0.284 7 S C -0.723 173.893 174.600 0.027 0.000 1.128 7 S CA -0.291 57.878 58.200 -0.051 0.000 0.970 7 S CB 1.658 64.765 63.200 -0.155 0.000 1.039 7 S HN 0.898 nan 8.310 nan 0.000 0.485 8 G N 2.386 111.210 108.800 0.040 0.000 2.498 8 G HA2 0.462 4.421 3.960 -0.001 0.000 0.301 8 G HA3 0.462 4.421 3.960 -0.001 0.000 0.301 8 G C -0.664 174.253 174.900 0.028 0.000 1.577 8 G CA -0.034 45.093 45.100 0.044 0.000 0.868 8 G HN 1.448 nan 8.290 nan 0.000 0.599 9 V N -0.695 119.235 119.914 0.027 0.000 3.441 9 V HA 0.567 4.687 4.120 -0.001 0.000 0.300 9 V C 0.636 176.734 176.094 0.007 0.000 1.091 9 V CA -0.969 61.340 62.300 0.016 0.000 1.099 9 V CB 0.632 32.463 31.823 0.014 0.000 1.138 9 V HN 0.672 nan 8.190 nan 0.000 0.471 10 K N 0.821 121.222 120.400 0.002 0.000 2.485 10 K HA 0.125 4.444 4.320 -0.001 0.000 0.277 10 K C 0.754 177.351 176.600 -0.005 0.000 0.990 10 K CA 0.587 56.872 56.287 -0.005 0.000 0.994 10 K CB -0.014 32.481 32.500 -0.008 0.000 0.906 10 K HN 0.752 nan 8.250 nan 0.000 0.488 11 R N -0.004 120.491 120.500 -0.007 0.000 3.641 11 R HA -0.194 4.145 4.340 -0.001 0.000 0.286 11 R C 0.859 177.154 176.300 -0.008 0.000 1.153 11 R CA 0.918 57.013 56.100 -0.009 0.000 0.775 11 R CB -2.176 28.116 30.300 -0.013 0.000 1.215 11 R HN 0.793 nan 8.270 nan 0.000 0.474 12 S N -2.443 113.256 115.700 -0.002 0.000 2.503 12 S HA 0.284 4.754 4.470 -0.001 0.000 0.217 12 S C 1.502 176.101 174.600 -0.002 0.000 0.999 12 S CA 0.441 58.640 58.200 -0.001 0.000 0.914 12 S CB 1.322 64.527 63.200 0.009 0.000 0.782 12 S HN 0.840 nan 8.310 nan 0.000 0.520 13 G N 1.688 110.489 108.800 0.001 0.000 2.192 13 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.193 13 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.193 13 G C 0.757 175.672 174.900 0.025 0.000 0.999 13 G CA 0.298 45.402 45.100 0.006 0.000 0.659 13 G HN 0.410 nan 8.290 nan 0.000 0.503 14 K N 0.554 120.965 120.400 0.019 0.000 2.026 14 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 14 K C 1.728 178.340 176.600 0.019 0.000 1.048 14 K CA 1.762 58.060 56.287 0.017 0.000 0.929 14 K CB -0.208 32.297 32.500 0.008 0.000 0.713 14 K HN 0.281 nan 8.250 nan 0.000 0.439 15 D N 0.030 120.440 120.400 0.017 0.000 2.218 15 D HA -0.096 4.543 4.640 -0.001 0.000 0.204 15 D C 1.707 178.037 176.300 0.050 0.000 0.976 15 D CA 1.119 55.129 54.000 0.017 0.000 0.853 15 D CB -0.188 40.617 40.800 0.008 0.000 0.939 15 D HN 0.261 nan 8.370 nan 0.000 0.481 16 T N 0.039 114.640 114.554 0.078 0.000 2.812 16 T HA -0.085 4.264 4.350 -0.001 0.000 0.264 16 T C 1.999 176.825 174.700 0.210 0.000 1.042 16 T CA 1.481 63.673 62.100 0.154 0.000 1.140 16 T CB -0.330 68.626 68.868 0.147 0.000 0.870 16 T HN 0.142 nan 8.240 nan 0.000 0.445 17 T N 2.245 116.894 114.554 0.158 0.000 2.652 17 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 17 T C 2.386 177.159 174.700 0.121 0.000 1.039 17 T CA 1.289 63.482 62.100 0.154 0.000 1.153 17 T CB -0.681 68.233 68.868 0.077 0.000 0.863 17 T HN 0.418 nan 8.240 nan 0.000 0.428 18 A N 2.212 125.061 122.820 0.050 0.000 1.892 18 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 18 A C 2.122 179.712 177.584 0.009 0.000 1.188 18 A CA 2.067 54.103 52.037 -0.001 0.000 0.631 18 A CB -0.747 18.235 19.000 -0.031 0.000 0.822 18 A HN 0.418 nan 8.150 nan 0.000 0.447 19 D N -1.532 118.896 120.400 0.046 0.000 2.183 19 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 19 D C 1.617 177.933 176.300 0.026 0.000 0.969 19 D CA 1.025 55.045 54.000 0.033 0.000 0.842 19 D CB -0.408 40.425 40.800 0.056 0.000 0.957 19 D HN 0.486 nan 8.370 nan 0.000 0.484 20 F N 1.761 121.659 119.950 -0.087 0.000 2.102 20 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 20 F C 2.138 177.898 175.800 -0.068 0.000 1.105 20 F CA 1.163 59.040 58.000 -0.204 0.000 1.239 20 F CB -0.313 38.483 39.000 -0.339 0.000 0.991 20 F HN -0.164 nan 8.300 nan 0.000 0.474 21 I N -0.222 120.313 120.570 -0.059 0.000 2.179 21 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 21 I C 2.302 178.390 176.117 -0.048 0.000 1.088 21 I CA 1.077 62.311 61.300 -0.110 0.000 1.357 21 I CB -0.473 37.398 38.000 -0.215 0.000 1.051 21 I HN 0.158 nan 8.210 nan 0.000 0.409 22 M N 0.281 119.841 119.600 -0.066 0.000 2.358 22 M HA -0.103 4.376 4.480 -0.001 0.000 0.264 22 M C 2.228 178.496 176.300 -0.052 0.000 1.064 22 M CA 1.497 56.770 55.300 -0.046 0.000 1.093 22 M CB -1.084 31.483 32.600 -0.054 0.000 1.401 22 M HN 0.345 nan 8.290 nan 0.000 0.440 23 S N -1.283 114.345 115.700 -0.120 0.000 2.511 23 S HA 0.157 4.626 4.470 -0.001 0.000 0.214 23 S C 1.250 175.714 174.600 -0.226 0.000 0.997 23 S CA -0.183 57.932 58.200 -0.141 0.000 0.908 23 S CB 0.014 63.139 63.200 -0.124 0.000 0.803 23 S HN 0.406 nan 8.310 nan 0.000 0.504 24 N N 0.187 118.676 118.700 -0.350 0.000 2.220 24 N HA 0.282 5.021 4.740 -0.001 0.000 0.195 24 N C -1.078 174.007 175.510 -0.709 0.000 1.123 24 N CA 0.310 53.009 53.050 -0.586 0.000 0.874 24 N CB 0.536 38.411 38.487 -1.020 0.000 0.995 24 N HN 0.420 nan 8.380 nan 0.000 0.498 25 Y N -0.552 119.663 120.300 -0.140 0.000 2.638 25 Y HA 0.312 4.862 4.550 -0.001 0.000 0.339 25 Y C 0.232 176.185 175.900 0.089 0.000 1.084 25 Y CA -1.236 56.875 58.100 0.018 0.000 1.068 25 Y CB 0.999 39.526 38.460 0.111 0.000 1.294 25 Y HN -0.336 nan 8.280 nan 0.000 0.480 26 S N 1.182 117.094 115.700 0.353 0.000 2.416 26 S HA 0.757 5.226 4.470 -0.001 0.000 0.302 26 S C -0.666 174.192 174.600 0.431 0.000 1.120 26 S CA -0.124 58.273 58.200 0.328 0.000 1.067 26 S CB -0.990 62.355 63.200 0.241 0.000 1.057 26 S HN 0.765 nan 8.310 nan 0.000 0.518 27 A N 4.109 127.112 122.820 0.305 0.000 2.539 27 A HA 0.786 5.105 4.320 -0.001 0.000 0.296 27 A C -0.977 176.472 177.584 -0.225 0.000 1.073 27 A CA -0.682 51.436 52.037 0.136 0.000 0.700 27 A CB 1.842 20.924 19.000 0.137 0.000 1.296 27 A HN 0.905 nan 8.150 nan 0.000 0.405 28 V N 1.579 121.240 119.914 -0.420 0.000 2.680 28 V HA 0.731 4.850 4.120 -0.001 0.000 0.309 28 V C -0.438 175.382 176.094 -0.457 0.000 1.052 28 V CA -0.645 61.280 62.300 -0.626 0.000 0.908 28 V CB 1.683 32.937 31.823 -0.950 0.000 1.001 28 V HN 1.005 nan 8.190 nan 0.000 0.431 29 K N 4.790 124.965 120.400 -0.374 0.000 2.208 29 K HA 0.493 4.812 4.320 -0.001 0.000 0.247 29 K C -2.218 174.197 176.600 -0.308 0.000 0.953 29 K CA -0.677 55.406 56.287 -0.340 0.000 0.837 29 K CB 2.039 34.411 32.500 -0.213 0.000 1.131 29 K HN 0.772 nan 8.250 nan 0.000 0.431 30 Y N 1.834 121.893 120.300 -0.402 0.000 2.361 30 Y HA 0.228 4.778 4.550 -0.001 0.000 0.328 30 Y C -1.365 174.453 175.900 -0.136 0.000 1.044 30 Y CA -0.548 57.432 58.100 -0.201 0.000 1.085 30 Y CB 1.932 40.387 38.460 -0.010 0.000 1.194 30 Y HN 0.566 nan 8.280 nan 0.000 0.438 31 Q N 6.237 125.583 119.800 -0.757 0.000 2.303 31 Q HA 0.307 4.647 4.340 -0.001 0.000 0.257 31 Q C 0.633 176.283 176.000 -0.584 0.000 0.941 31 Q CA -0.418 55.074 55.803 -0.519 0.000 0.931 31 Q CB 1.816 30.334 28.738 -0.366 0.000 1.215 31 Q HN 0.941 nan 8.270 nan 0.000 0.437 32 L N 1.511 122.614 121.223 -0.200 0.000 2.079 32 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 32 L C 1.819 178.636 176.870 -0.088 0.000 1.081 32 L CA 1.465 56.331 54.840 0.044 0.000 0.752 32 L CB -0.202 41.921 42.059 0.106 0.000 0.896 32 L HN 0.707 nan 8.230 nan 0.000 0.433 33 A N -0.304 122.385 122.820 -0.219 0.000 2.278 33 A HA 0.190 4.509 4.320 -0.001 0.000 0.212 33 A C 2.190 179.619 177.584 -0.259 0.000 1.213 33 A CA 0.650 52.499 52.037 -0.313 0.000 0.840 33 A CB -0.757 18.084 19.000 -0.264 0.000 0.866 33 A HN 0.402 nan 8.150 nan 0.000 0.489 34 G N 1.699 110.350 108.800 -0.248 0.000 2.545 34 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 34 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 34 G C -0.253 174.596 174.900 -0.085 0.000 1.218 34 G CA 1.432 46.410 45.100 -0.204 0.000 0.787 34 G HN 0.504 nan 8.290 nan 0.000 0.571 35 P HA 0.014 nan 4.420 nan 0.000 0.222 35 P C 1.809 179.173 177.300 0.106 0.000 1.147 35 P CA 0.619 63.839 63.100 0.199 0.000 0.790 35 P CB -0.041 31.931 31.700 0.454 0.000 0.780 36 I N -0.166 120.303 120.570 -0.169 0.000 2.163 36 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 36 I C 2.247 178.240 176.117 -0.207 0.000 1.081 36 I CA 1.620 62.743 61.300 -0.296 0.000 1.353 36 I CB -0.474 37.200 38.000 -0.543 0.000 1.054 36 I HN -0.076 nan 8.210 nan 0.000 0.407 37 K N 0.484 120.762 120.400 -0.204 0.000 2.097 37 K HA -0.162 4.158 4.320 -0.001 0.000 0.205 37 K C 1.643 178.061 176.600 -0.303 0.000 1.050 37 K CA 1.393 57.541 56.287 -0.232 0.000 0.938 37 K CB -0.191 32.247 32.500 -0.104 0.000 0.718 37 K HN 0.294 nan 8.250 nan 0.000 0.442 38 D N 0.890 121.175 120.400 -0.191 0.000 2.144 38 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 38 D C 1.870 177.859 176.300 -0.518 0.000 0.978 38 D CA 1.181 55.041 54.000 -0.233 0.000 0.833 38 D CB -0.107 40.672 40.800 -0.034 0.000 0.961 38 D HN 0.205 nan 8.370 nan 0.000 0.470 39 A N 0.653 123.221 122.820 -0.420 0.000 1.930 39 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 39 A C 2.371 179.769 177.584 -0.310 0.000 1.175 39 A CA 0.701 52.454 52.037 -0.473 0.000 0.627 39 A CB -0.627 18.391 19.000 0.029 0.000 0.815 39 A HN 0.165 nan 8.150 nan 0.000 0.443 40 L N -0.870 120.120 121.223 -0.390 0.000 2.072 40 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 40 L C 3.083 179.528 176.870 -0.708 0.000 1.079 40 L CA 0.949 55.484 54.840 -0.507 0.000 0.752 40 L CB -0.517 41.169 42.059 -0.621 0.000 0.906 40 L HN 0.418 nan 8.230 nan 0.000 0.436 41 A N -0.541 121.714 122.820 -0.941 0.000 1.933 41 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 41 A C 2.194 179.701 177.584 -0.129 0.000 1.175 41 A CA 1.689 53.426 52.037 -0.500 0.000 0.628 41 A CB -0.835 17.996 19.000 -0.282 0.000 0.814 41 A HN 0.522 nan 8.150 nan 0.000 0.444 42 Y N 0.390 120.506 120.300 -0.307 0.000 2.220 42 Y HA 0.034 4.583 4.550 -0.001 0.000 0.291 42 Y C 2.555 178.414 175.900 -0.069 0.000 1.129 42 Y CA 1.193 59.171 58.100 -0.203 0.000 1.161 42 Y CB -0.506 37.692 38.460 -0.436 0.000 0.997 42 Y HN 0.281 nan 8.280 nan 0.000 0.522 43 A N 1.181 123.908 122.820 -0.155 0.000 1.902 43 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 43 A C 2.279 179.806 177.584 -0.096 0.000 1.181 43 A CA 1.452 53.409 52.037 -0.134 0.000 0.623 43 A CB -1.739 17.261 19.000 0.000 0.000 0.818 43 A HN 0.858 nan 8.150 nan 0.000 0.443 44 W N 0.785 121.999 121.300 -0.142 0.000 2.335 44 W HA -0.169 4.490 4.660 -0.001 0.000 0.311 44 W C 2.068 178.612 176.519 0.041 0.000 1.213 44 W CA 1.916 59.269 57.345 0.013 0.000 1.274 44 W CB -0.597 28.944 29.460 0.135 0.000 1.148 44 W HN 0.370 nan 8.180 nan 0.000 0.498 45 G N 0.103 108.984 108.800 0.135 0.000 2.443 45 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 45 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 45 G C 1.397 176.218 174.900 -0.132 0.000 1.131 45 G CA 1.156 46.276 45.100 0.033 0.000 0.775 45 G HN 0.201 nan 8.290 nan 0.000 0.547 46 V N -0.032 119.737 119.914 -0.241 0.000 2.535 46 V HA 0.031 4.150 4.120 -0.001 0.000 0.246 46 V C 2.165 178.167 176.094 -0.153 0.000 1.045 46 V CA 1.345 63.507 62.300 -0.230 0.000 1.058 46 V CB -0.406 31.227 31.823 -0.315 0.000 0.689 46 V HN 0.428 nan 8.190 nan 0.000 0.461 47 F N 1.863 121.596 119.950 -0.362 0.000 2.149 47 F HA 0.099 4.625 4.527 -0.001 0.000 0.294 47 F C 2.061 177.575 175.800 -0.477 0.000 1.095 47 F CA 1.477 59.216 58.000 -0.436 0.000 1.276 47 F CB -0.268 38.389 39.000 -0.572 0.000 1.023 47 F HN 0.034 nan 8.300 nan 0.000 0.480 48 A N 0.368 122.809 122.820 -0.631 0.000 2.302 48 A HA 0.425 4.745 4.320 -0.001 0.000 0.219 48 A C 2.086 179.529 177.584 -0.235 0.000 1.243 48 A CA 0.681 52.396 52.037 -0.536 0.000 0.856 48 A CB -1.415 17.360 19.000 -0.375 0.000 0.893 48 A HN 0.556 nan 8.150 nan 0.000 0.491 49 A N 1.494 124.185 122.820 -0.216 0.000 1.859 49 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 49 A C 1.310 178.842 177.584 -0.086 0.000 1.242 49 A CA 1.782 53.748 52.037 -0.120 0.000 0.661 49 A CB -0.451 18.475 19.000 -0.123 0.000 0.842 49 A HN 0.540 nan 8.150 nan 0.000 0.455 50 N N 0.032 118.665 118.700 -0.112 0.000 2.535 50 N HA 0.156 4.896 4.740 -0.001 0.000 0.294 50 N C -0.187 175.266 175.510 -0.095 0.000 1.408 50 N CA 0.685 53.687 53.050 -0.081 0.000 0.927 50 N CB 0.640 39.088 38.487 -0.066 0.000 1.276 50 N HN 0.738 nan 8.380 nan 0.000 0.505 51 T N -3.395 111.097 114.554 -0.103 0.000 2.841 51 T HA 0.326 4.675 4.350 -0.001 0.000 0.276 51 T C 0.242 174.915 174.700 -0.044 0.000 1.003 51 T CA -0.411 61.636 62.100 -0.087 0.000 0.995 51 T CB 2.206 71.024 68.868 -0.084 0.000 1.260 51 T HN -0.231 nan 8.240 nan 0.000 0.581 52 D N -1.204 119.151 120.400 -0.076 0.000 2.462 52 D HA 0.258 4.897 4.640 -0.001 0.000 0.221 52 D C -0.911 175.341 176.300 -0.080 0.000 1.173 52 D CA -0.464 53.488 54.000 -0.080 0.000 0.831 52 D CB -0.306 40.424 40.800 -0.117 0.000 1.001 52 D HN 0.417 nan 8.370 nan 0.000 0.499 53 Y N 1.509 121.809 120.300 0.001 0.000 2.336 53 Y HA 0.259 4.808 4.550 -0.001 0.000 0.331 53 Y C -1.146 174.874 175.900 0.200 0.000 1.211 53 Y CA -1.659 56.510 58.100 0.115 0.000 1.346 53 Y CB 0.129 38.634 38.460 0.076 0.000 1.271 53 Y HN 0.066 nan 8.280 nan 0.000 0.538 57 T N -2.078 112.400 114.554 -0.127 0.000 2.937 57 T HA 0.438 4.788 4.350 -0.001 0.000 0.283 57 T C 0.816 175.603 174.700 0.145 0.000 1.012 57 T CA -0.677 61.452 62.100 0.048 0.000 0.997 57 T CB 2.055 70.933 68.868 0.017 0.000 1.136 57 T HN 0.567 nan 8.240 nan 0.000 0.551 58 R N 0.858 121.439 120.500 0.134 0.000 2.139 58 R HA -0.104 4.235 4.340 -0.001 0.000 0.243 58 R C 2.233 178.585 176.300 0.088 0.000 1.145 58 R CA 2.059 58.235 56.100 0.127 0.000 0.976 58 R CB -0.897 29.429 30.300 0.044 0.000 0.866 58 R HN 0.815 nan 8.270 nan 0.000 0.449 59 K N 0.015 120.431 120.400 0.025 0.000 2.097 59 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 59 K C 1.438 178.007 176.600 -0.052 0.000 1.049 59 K CA 1.917 58.200 56.287 -0.008 0.000 0.933 59 K CB -0.023 32.468 32.500 -0.015 0.000 0.717 59 K HN 0.156 nan 8.250 nan 0.000 0.442 60 E N 0.024 120.125 120.200 -0.164 0.000 2.072 60 E HA -0.091 4.258 4.350 -0.001 0.000 0.190 60 E C 1.656 178.008 176.600 -0.414 0.000 0.982 60 E CA 1.273 57.430 56.400 -0.404 0.000 0.803 60 E CB -0.209 28.977 29.700 -0.856 0.000 0.755 60 E HN 0.280 nan 8.360 nan 0.000 0.453 61 F N 0.703 120.501 119.950 -0.254 0.000 2.333 61 F HA -0.102 4.425 4.527 -0.001 0.000 0.300 61 F C 2.160 177.899 175.800 -0.102 0.000 1.083 61 F CA 0.970 58.864 58.000 -0.177 0.000 1.395 61 F CB -0.031 38.867 39.000 -0.171 0.000 1.056 61 F HN -0.001 nan 8.300 nan 0.000 0.529 62 E N 0.007 120.247 120.200 0.066 0.000 2.358 62 E HA 0.078 4.427 4.350 -0.001 0.000 0.195 62 E C 1.841 178.449 176.600 0.014 0.000 1.010 62 E CA 0.825 57.240 56.400 0.024 0.000 0.856 62 E CB -0.316 29.389 29.700 0.008 0.000 0.795 62 E HN 0.287 nan 8.360 nan 0.000 0.504 63 G N 0.279 109.094 108.800 0.023 0.000 2.132 63 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.234 63 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.234 63 G C 0.180 175.106 174.900 0.044 0.000 0.989 63 G CA 0.167 45.301 45.100 0.057 0.000 0.676 63 G HN 0.254 nan 8.290 nan 0.000 0.522 64 I N 1.187 121.775 120.570 0.030 0.000 2.389 64 I HA 0.239 4.408 4.170 -0.001 0.000 0.295 64 I C 0.649 176.788 176.117 0.038 0.000 1.117 64 I CA 0.318 61.630 61.300 0.020 0.000 1.317 64 I CB 0.373 38.377 38.000 0.007 0.000 1.431 64 I HN 0.213 nan 8.210 nan 0.000 0.521 65 D N 4.505 124.923 120.400 0.029 0.000 2.705 65 D HA -0.280 4.359 4.640 -0.001 0.000 0.240 65 D C -1.099 175.247 176.300 0.077 0.000 1.137 65 D CA 1.164 55.180 54.000 0.027 0.000 0.677 65 D CB -0.707 40.105 40.800 0.020 0.000 1.049 65 D HN 0.489 nan 8.370 nan 0.000 0.427 66 Y N 0.276 120.528 120.300 -0.079 0.000 2.376 66 Y HA 0.298 4.847 4.550 -0.001 0.000 0.321 66 Y C -1.634 174.203 175.900 -0.105 0.000 1.189 66 Y CA -1.259 56.777 58.100 -0.107 0.000 1.069 66 Y CB 1.424 39.792 38.460 -0.155 0.000 1.292 66 Y HN -0.104 nan 8.280 nan 0.000 0.430 67 D N 5.092 124.980 120.400 -0.853 0.000 2.339 67 D HA 0.245 4.885 4.640 -0.001 0.000 0.241 67 D C 0.553 176.471 176.300 -0.637 0.000 1.183 67 D CA -0.053 53.624 54.000 -0.538 0.000 0.859 67 D CB 0.956 41.527 40.800 -0.382 0.000 1.067 67 D HN 0.783 nan 8.370 nan 0.000 0.484 68 R N 2.174 122.554 120.500 -0.201 0.000 2.339 68 R HA 0.002 4.341 4.340 -0.001 0.000 0.199 68 R C 0.748 177.026 176.300 -0.036 0.000 1.018 68 R CA 0.569 56.677 56.100 0.012 0.000 1.036 68 R CB 0.436 30.771 30.300 0.059 0.000 0.899 68 R HN 0.485 nan 8.270 nan 0.000 0.473 69 E N -0.189 119.944 120.200 -0.111 0.000 2.474 69 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 69 E C 0.029 176.576 176.600 -0.088 0.000 1.039 69 E CA 0.159 56.509 56.400 -0.082 0.000 0.881 69 E CB 0.456 30.108 29.700 -0.081 0.000 0.970 69 E HN 0.008 nan 8.360 nan 0.000 0.486 70 T N 3.236 117.705 114.554 -0.142 0.000 2.871 70 T HA -0.029 4.320 4.350 -0.001 0.000 0.296 70 T C 0.388 175.083 174.700 -0.008 0.000 0.998 70 T CA 0.002 62.034 62.100 -0.114 0.000 1.162 70 T CB 0.129 68.870 68.868 -0.211 0.000 0.947 70 T HN 0.030 nan 8.240 nan 0.000 0.536 71 N N 3.030 121.736 118.700 0.010 0.000 2.483 71 N HA 0.037 4.776 4.740 -0.001 0.000 0.264 71 N C 0.587 176.167 175.510 0.116 0.000 1.197 71 N CA -0.044 53.042 53.050 0.060 0.000 0.927 71 N CB 0.442 38.957 38.487 0.047 0.000 1.065 71 N HN 0.535 nan 8.380 nan 0.000 0.461 72 L N 2.528 123.857 121.223 0.177 0.000 2.607 72 L HA 0.193 4.532 4.340 -0.001 0.000 0.228 72 L C 0.061 177.106 176.870 0.292 0.000 1.123 72 L CA -0.110 54.873 54.840 0.239 0.000 0.890 72 L CB -0.667 41.548 42.059 0.260 0.000 1.103 72 L HN 0.602 nan 8.230 nan 0.000 0.468 73 N N 0.860 119.707 118.700 0.246 0.000 2.688 73 N HA -0.191 4.548 4.740 -0.001 0.000 0.258 73 N C -0.786 174.899 175.510 0.293 0.000 1.016 73 N CA 0.270 53.466 53.050 0.244 0.000 0.747 73 N CB -1.201 37.413 38.487 0.212 0.000 0.895 73 N HN 0.277 nan 8.380 nan 0.000 0.543 74 L N -0.287 121.117 121.223 0.300 0.000 2.334 74 L HA 0.573 4.912 4.340 -0.001 0.000 0.272 74 L C 1.172 178.164 176.870 0.203 0.000 1.020 74 L CA -0.922 54.042 54.840 0.207 0.000 0.812 74 L CB 1.520 43.604 42.059 0.042 0.000 1.264 74 L HN 0.219 nan 8.230 nan 0.000 0.439 75 T N -2.657 111.961 114.554 0.107 0.000 2.918 75 T HA 0.261 4.611 4.350 -0.001 0.000 0.283 75 T C 0.783 175.475 174.700 -0.013 0.000 1.001 75 T CA -0.800 61.359 62.100 0.099 0.000 1.041 75 T CB 1.321 70.244 68.868 0.093 0.000 1.028 75 T HN 0.533 nan 8.240 nan 0.000 0.511 76 K N 0.073 120.501 120.400 0.046 0.000 2.211 76 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 76 K C 1.815 178.352 176.600 -0.105 0.000 1.047 76 K CA 0.572 56.844 56.287 -0.024 0.000 0.935 76 K CB -0.210 32.339 32.500 0.081 0.000 0.728 76 K HN 0.364 nan 8.250 nan 0.000 0.452 77 L N 1.415 122.609 121.223 -0.048 0.000 2.131 77 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 77 L C 1.826 178.653 176.870 -0.072 0.000 1.087 77 L CA 1.777 56.598 54.840 -0.031 0.000 0.767 77 L CB -0.540 41.536 42.059 0.028 0.000 0.917 77 L HN 0.213 nan 8.230 nan 0.000 0.441 78 E N -0.974 119.168 120.200 -0.097 0.000 2.047 78 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 78 E C 2.178 178.521 176.600 -0.429 0.000 0.987 78 E CA 1.220 57.523 56.400 -0.162 0.000 0.799 78 E CB 0.038 29.655 29.700 -0.137 0.000 0.752 78 E HN 0.255 nan 8.360 nan 0.000 0.449 79 V N 1.388 121.004 119.914 -0.497 0.000 2.332 79 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 79 V C 2.230 178.047 176.094 -0.461 0.000 1.055 79 V CA 1.545 63.454 62.300 -0.651 0.000 1.038 79 V CB -0.378 30.766 31.823 -1.131 0.000 0.651 79 V HN 0.264 nan 8.190 nan 0.000 0.450 80 I N -0.331 120.037 120.570 -0.336 0.000 2.286 80 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 80 I C 2.542 178.546 176.117 -0.189 0.000 1.115 80 I CA 1.720 62.864 61.300 -0.260 0.000 1.392 80 I CB -0.433 37.437 38.000 -0.217 0.000 1.065 80 I HN 0.284 nan 8.210 nan 0.000 0.418 81 T N 0.790 115.257 114.554 -0.145 0.000 2.821 81 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 81 T C 1.876 176.509 174.700 -0.112 0.000 1.046 81 T CA 1.276 63.337 62.100 -0.064 0.000 1.139 81 T CB -0.147 68.725 68.868 0.006 0.000 0.871 81 T HN 0.228 nan 8.240 nan 0.000 0.454 82 I N 0.675 121.096 120.570 -0.248 0.000 2.252 82 I HA -0.143 4.026 4.170 -0.001 0.000 0.245 82 I C 2.394 178.433 176.117 -0.130 0.000 1.102 82 I CA 0.873 62.023 61.300 -0.250 0.000 1.385 82 I CB -0.265 37.484 38.000 -0.418 0.000 1.064 82 I HN 0.211 nan 8.210 nan 0.000 0.414 83 M N 0.072 119.571 119.600 -0.169 0.000 2.159 83 M HA -0.223 4.257 4.480 -0.001 0.000 0.263 83 M C 2.197 178.419 176.300 -0.130 0.000 1.063 83 M CA 1.577 56.805 55.300 -0.121 0.000 1.110 83 M CB -1.252 31.222 32.600 -0.210 0.000 1.374 83 M HN 0.317 nan 8.290 nan 0.000 0.411 84 E N -0.253 119.855 120.200 -0.155 0.000 2.150 84 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 84 E C 1.893 178.515 176.600 0.037 0.000 0.985 84 E CA 0.833 57.163 56.400 -0.116 0.000 0.814 84 E CB 0.287 29.966 29.700 -0.035 0.000 0.752 84 E HN 0.385 nan 8.360 nan 0.000 0.466 85 Q N -0.032 119.813 119.800 0.075 0.000 2.137 85 Q HA 0.011 4.350 4.340 -0.001 0.000 0.198 85 Q C 2.046 178.228 176.000 0.302 0.000 0.960 85 Q CA 1.217 57.129 55.803 0.182 0.000 0.847 85 Q CB -0.276 28.530 28.738 0.114 0.000 0.915 85 Q HN 0.358 nan 8.270 nan 0.000 0.448 86 A N 0.121 123.081 122.820 0.232 0.000 1.902 86 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 86 A C 1.860 179.637 177.584 0.321 0.000 1.181 86 A CA 1.168 53.360 52.037 0.258 0.000 0.623 86 A CB -0.703 18.406 19.000 0.182 0.000 0.818 86 A HN 0.244 nan 8.150 nan 0.000 0.443 87 F N -0.153 119.803 119.950 0.010 0.000 2.146 87 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 87 F C 2.747 178.523 175.800 -0.041 0.000 1.096 87 F CA 0.652 58.603 58.000 -0.081 0.000 1.275 87 F CB -1.118 37.765 39.000 -0.196 0.000 1.008 87 F HN 0.266 nan 8.300 nan 0.000 0.480 88 C N -1.195 118.229 119.300 0.208 0.000 2.425 88 C HA -0.222 4.238 4.460 -0.001 0.000 0.277 88 C C 2.646 177.671 174.990 0.059 0.000 1.280 88 C CA 0.794 59.878 59.018 0.109 0.000 1.744 88 C CB -1.414 26.406 27.740 0.133 0.000 1.989 88 C HN 0.556 nan 8.230 nan 0.000 0.491 89 Y N 1.433 121.704 120.300 -0.049 0.000 2.089 89 Y HA -0.143 4.407 4.550 -0.001 0.000 0.282 89 Y C 2.239 178.073 175.900 -0.110 0.000 1.139 89 Y CA 1.577 59.537 58.100 -0.232 0.000 1.123 89 Y CB -0.560 37.715 38.460 -0.308 0.000 0.980 89 Y HN 0.192 nan 8.280 nan 0.000 0.493 90 L N 0.417 121.701 121.223 0.102 0.000 2.079 90 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 90 L C 2.206 179.043 176.870 -0.054 0.000 1.081 90 L CA 1.835 56.700 54.840 0.042 0.000 0.752 90 L CB -0.740 41.365 42.059 0.077 0.000 0.896 90 L HN 0.308 nan 8.230 nan 0.000 0.433 91 N N 0.131 118.778 118.700 -0.089 0.000 2.364 91 N HA -0.131 4.609 4.740 -0.001 0.000 0.183 91 N C 1.694 177.158 175.510 -0.077 0.000 1.022 91 N CA 1.156 54.162 53.050 -0.073 0.000 0.883 91 N CB -0.055 38.395 38.487 -0.062 0.000 0.965 91 N HN 0.268 nan 8.380 nan 0.000 0.438 92 G N -0.755 107.955 108.800 -0.150 0.000 2.712 92 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.212 92 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.212 92 G C 1.507 176.296 174.900 -0.185 0.000 1.142 92 G CA 0.239 45.236 45.100 -0.171 0.000 0.789 92 G HN 0.146 nan 8.290 nan 0.000 0.535 93 K N -0.160 120.127 120.400 -0.190 0.000 2.168 93 K HA 0.161 4.480 4.320 -0.001 0.000 0.201 93 K C 0.311 176.858 176.600 -0.088 0.000 1.049 93 K CA 0.386 56.586 56.287 -0.145 0.000 0.974 93 K CB 0.412 32.840 32.500 -0.120 0.000 0.792 93 K HN 0.131 nan 8.250 nan 0.000 0.463 94 S N 0.693 116.366 115.700 -0.046 0.000 2.605 94 S HA 0.313 4.782 4.470 -0.001 0.000 0.279 94 S C -2.950 171.706 174.600 0.093 0.000 1.166 94 S CA -1.151 57.026 58.200 -0.038 0.000 0.975 94 S CB 1.431 64.504 63.200 -0.212 0.000 1.111 94 S HN -0.230 nan 8.310 nan 0.000 0.465 95 P HA 0.114 nan 4.420 nan 0.000 0.260 95 P C -0.850 176.507 177.300 0.093 0.000 1.172 95 P CA 0.378 63.513 63.100 0.058 0.000 0.760 95 P CB 0.012 31.741 31.700 0.048 0.000 0.773 96 I N 3.232 123.776 120.570 -0.043 0.000 2.325 96 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 96 I C 1.156 177.251 176.117 -0.037 0.000 1.019 96 I CA -0.771 60.413 61.300 -0.193 0.000 1.302 96 I CB 0.565 38.211 38.000 -0.590 0.000 1.401 96 I HN 0.240 nan 8.210 nan 0.000 0.485 97 K N 5.720 126.139 120.400 0.031 0.000 2.473 97 K HA -0.013 4.306 4.320 -0.001 0.000 0.277 97 K C 1.063 177.745 176.600 0.137 0.000 1.052 97 K CA 1.142 57.480 56.287 0.086 0.000 1.114 97 K CB -0.013 32.532 32.500 0.076 0.000 0.869 97 K HN 0.995 nan 8.250 nan 0.000 0.481 98 G N 2.220 111.093 108.800 0.122 0.000 2.159 98 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.256 98 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.256 98 G C -0.232 174.621 174.900 -0.077 0.000 0.977 98 G CA 0.129 45.279 45.100 0.083 0.000 0.652 98 G HN 0.517 nan 8.290 nan 0.000 0.531 99 V N 1.081 120.958 119.914 -0.062 0.000 2.459 99 V HA 0.816 4.935 4.120 -0.001 0.000 0.295 99 V C -0.200 175.817 176.094 -0.128 0.000 1.029 99 V CA -0.791 61.398 62.300 -0.184 0.000 0.874 99 V CB 1.189 32.967 31.823 -0.076 0.000 0.985 99 V HN 0.346 nan 8.190 nan 0.000 0.438 100 F N 3.106 123.044 119.950 -0.020 0.000 2.551 100 F HA 0.777 5.304 4.527 -0.001 0.000 0.316 100 F C -0.292 175.294 175.800 -0.356 0.000 1.089 100 F CA -1.523 56.435 58.000 -0.071 0.000 0.915 100 F CB 1.465 40.518 39.000 0.090 0.000 1.186 100 F HN 0.125 nan 8.300 nan 0.000 0.456 101 V N 3.340 123.196 119.914 -0.096 0.000 2.398 101 V HA 0.523 4.642 4.120 -0.001 0.000 0.286 101 V C -0.791 175.217 176.094 -0.144 0.000 1.026 101 V CA -0.685 61.466 62.300 -0.249 0.000 0.868 101 V CB 1.121 32.903 31.823 -0.068 0.000 0.982 101 V HN 0.554 nan 8.190 nan 0.000 0.443 102 F N 1.841 121.865 119.950 0.123 0.000 2.522 102 F HA 0.670 5.197 4.527 -0.001 0.000 0.324 102 F C -0.061 175.781 175.800 0.070 0.000 1.077 102 F CA -1.581 56.476 58.000 0.095 0.000 0.944 102 F CB 1.099 40.155 39.000 0.093 0.000 1.175 102 F HN 0.351 nan 8.300 nan 0.000 0.468 103 D N 0.176 120.727 120.400 0.251 0.000 2.362 103 D HA 0.297 4.936 4.640 -0.001 0.000 0.247 103 D C -1.248 175.126 176.300 0.124 0.000 1.050 103 D CA -0.269 53.823 54.000 0.153 0.000 0.839 103 D CB 1.430 42.294 40.800 0.107 0.000 1.283 103 D HN 0.455 nan 8.370 nan 0.000 0.477 104 D N 2.676 123.135 120.400 0.099 0.000 2.607 104 D HA 0.121 4.761 4.640 -0.001 0.000 0.318 104 D C -1.005 175.327 176.300 0.052 0.000 1.212 104 D CA -0.369 53.671 54.000 0.068 0.000 0.861 104 D CB -0.195 40.642 40.800 0.062 0.000 1.064 104 D HN 0.512 nan 8.370 nan 0.000 0.500 105 E N 0.054 120.284 120.200 0.050 0.000 3.117 105 E HA -0.146 4.203 4.350 -0.001 0.000 0.156 105 E C 0.823 177.450 176.600 0.045 0.000 1.699 105 E CA 0.494 56.919 56.400 0.041 0.000 0.728 105 E CB -1.063 28.655 29.700 0.030 0.000 1.091 105 E HN 0.675 nan 8.360 nan 0.000 0.369 106 G N 2.087 110.919 108.800 0.054 0.000 2.212 106 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.267 106 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.267 106 G C -0.010 174.928 174.900 0.064 0.000 1.002 106 G CA 1.234 46.370 45.100 0.060 0.000 0.729 106 G HN 0.322 nan 8.290 nan 0.000 0.517 107 K N 0.774 121.213 120.400 0.066 0.000 2.449 107 K HA 0.475 4.795 4.320 -0.001 0.000 0.257 107 K C -0.144 176.506 176.600 0.084 0.000 0.989 107 K CA -0.408 55.919 56.287 0.066 0.000 0.916 107 K CB 1.686 34.217 32.500 0.052 0.000 1.136 107 K HN 0.362 nan 8.250 nan 0.000 0.439 108 E N 1.540 121.793 120.200 0.088 0.000 2.216 108 E HA 0.327 4.676 4.350 -0.001 0.000 0.279 108 E C -0.600 176.037 176.600 0.061 0.000 0.997 108 E CA -0.566 55.884 56.400 0.083 0.000 0.817 108 E CB 1.561 31.317 29.700 0.093 0.000 1.096 108 E HN 0.629 nan 8.360 nan 0.000 0.393 109 S N 0.194 115.908 115.700 0.024 0.000 2.564 109 S HA 0.559 5.028 4.470 -0.001 0.000 0.274 109 S C -0.256 174.196 174.600 -0.247 0.000 1.124 109 S CA -1.055 57.134 58.200 -0.018 0.000 0.869 109 S CB 1.195 64.450 63.200 0.092 0.000 1.105 109 S HN 0.343 nan 8.310 nan 0.000 0.472 110 V N 0.028 119.822 119.914 -0.201 0.000 3.170 110 V HA 0.593 4.712 4.120 -0.001 0.000 0.309 110 V C 0.195 176.098 176.094 -0.319 0.000 1.071 110 V CA -1.142 60.954 62.300 -0.340 0.000 1.063 110 V CB 0.452 32.173 31.823 -0.169 0.000 1.123 110 V HN 1.045 nan 8.190 nan 0.000 0.464 111 N N 0.916 119.422 118.700 -0.324 0.000 2.453 111 N HA -0.022 4.717 4.740 -0.001 0.000 0.253 111 N C 0.447 176.110 175.510 0.256 0.000 1.252 111 N CA -0.154 53.057 53.050 0.269 0.000 0.917 111 N CB 0.482 38.979 38.487 0.017 0.000 1.117 111 N HN 0.844 nan 8.380 nan 0.000 0.442 112 F N 1.987 122.096 119.950 0.265 0.000 2.087 112 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 112 F C 1.953 177.875 175.800 0.203 0.000 1.100 112 F CA 1.405 59.533 58.000 0.214 0.000 1.226 112 F CB -0.417 38.676 39.000 0.155 0.000 0.983 112 F HN 0.286 nan 8.300 nan 0.000 0.479 113 V N 0.399 120.263 119.914 -0.084 0.000 2.332 113 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 113 V C 2.718 178.705 176.094 -0.178 0.000 1.055 113 V CA 1.854 64.025 62.300 -0.215 0.000 1.038 113 V CB -1.584 30.217 31.823 -0.037 0.000 0.651 113 V HN 0.520 nan 8.190 nan 0.000 0.450 114 A N -0.480 122.298 122.820 -0.071 0.000 1.897 114 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 114 A C 2.101 179.651 177.584 -0.056 0.000 1.181 114 A CA 1.735 53.812 52.037 0.065 0.000 0.620 114 A CB -0.688 18.344 19.000 0.053 0.000 0.821 114 A HN 0.551 nan 8.150 nan 0.000 0.443 115 F N 1.532 121.353 119.950 -0.216 0.000 2.161 115 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 115 F C 1.817 177.474 175.800 -0.240 0.000 1.089 115 F CA 2.029 59.897 58.000 -0.219 0.000 1.282 115 F CB -0.403 38.533 39.000 -0.105 0.000 1.010 115 F HN 0.301 nan 8.300 nan 0.000 0.485 116 N N 0.365 118.854 118.700 -0.353 0.000 2.166 116 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 116 N C 1.606 176.918 175.510 -0.330 0.000 1.019 116 N CA 1.540 54.329 53.050 -0.434 0.000 0.856 116 N CB -0.129 37.949 38.487 -0.681 0.000 0.993 116 N HN 0.372 nan 8.380 nan 0.000 0.426 117 K N -0.272 119.988 120.400 -0.232 0.000 2.167 117 K HA 0.041 4.361 4.320 -0.001 0.000 0.203 117 K C 1.895 178.421 176.600 -0.124 0.000 1.052 117 K CA 0.700 56.900 56.287 -0.144 0.000 0.956 117 K CB 0.039 32.463 32.500 -0.127 0.000 0.735 117 K HN 0.220 nan 8.250 nan 0.000 0.451 118 I N 1.247 121.691 120.570 -0.210 0.000 2.127 118 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 118 I C 2.265 178.202 176.117 -0.301 0.000 1.075 118 I CA 1.450 62.579 61.300 -0.284 0.000 1.334 118 I CB -0.624 37.073 38.000 -0.505 0.000 1.040 118 I HN 0.158 nan 8.210 nan 0.000 0.405 119 T N 0.330 114.602 114.554 -0.471 0.000 2.607 119 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 119 T C 1.556 176.145 174.700 -0.185 0.000 1.049 119 T CA 1.940 63.812 62.100 -0.381 0.000 1.162 119 T CB -0.414 68.154 68.868 -0.499 0.000 0.863 119 T HN 0.327 nan 8.240 nan 0.000 0.424 120 D N 0.541 120.849 120.400 -0.154 0.000 2.123 120 D HA -0.072 4.568 4.640 -0.001 0.000 0.196 120 D C 2.235 178.514 176.300 -0.035 0.000 0.992 120 D CA 0.692 54.647 54.000 -0.075 0.000 0.833 120 D CB -0.587 40.171 40.800 -0.069 0.000 0.954 120 D HN 0.214 nan 8.370 nan 0.000 0.455 121 V N 1.314 121.207 119.914 -0.034 0.000 2.358 121 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 121 V C 2.409 178.542 176.094 0.065 0.000 1.047 121 V CA 0.870 63.187 62.300 0.028 0.000 1.035 121 V CB -0.161 31.699 31.823 0.061 0.000 0.658 121 V HN 0.156 nan 8.190 nan 0.000 0.452 122 I N 0.648 121.234 120.570 0.027 0.000 2.252 122 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 122 I C 2.276 178.469 176.117 0.127 0.000 1.102 122 I CA 1.417 62.766 61.300 0.080 0.000 1.385 122 I CB -1.594 36.362 38.000 -0.073 0.000 1.064 122 I HN 0.361 nan 8.210 nan 0.000 0.414 123 N N 1.298 120.027 118.700 0.049 0.000 2.272 123 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 123 N C 1.356 176.912 175.510 0.078 0.000 1.014 123 N CA 0.953 54.038 53.050 0.060 0.000 0.870 123 N CB -0.428 38.071 38.487 0.021 0.000 0.975 123 N HN 0.487 nan 8.380 nan 0.000 0.433 124 N N 0.096 118.839 118.700 0.072 0.000 2.398 124 N HA 0.093 4.832 4.740 -0.001 0.000 0.188 124 N C -0.308 175.247 175.510 0.074 0.000 1.122 124 N CA 0.017 53.105 53.050 0.062 0.000 0.866 124 N CB 0.753 39.266 38.487 0.043 0.000 0.970 124 N HN 0.192 nan 8.380 nan 0.000 0.462 125 I N 1.239 121.885 120.570 0.126 0.000 2.315 125 I HA 0.061 4.231 4.170 -0.001 0.000 0.291 125 I C 0.939 177.074 176.117 0.030 0.000 1.006 125 I CA -0.139 61.214 61.300 0.088 0.000 1.265 125 I CB 1.414 39.513 38.000 0.166 0.000 1.387 125 I HN -0.187 nan 8.210 nan 0.000 0.475 126 E N 3.395 123.565 120.200 -0.051 0.000 2.481 126 E HA 0.092 4.441 4.350 -0.001 0.000 0.198 126 E C -0.169 176.325 176.600 -0.176 0.000 1.027 126 E CA 0.075 56.434 56.400 -0.068 0.000 0.900 126 E CB 0.071 29.753 29.700 -0.029 0.000 0.993 126 E HN 0.550 nan 8.360 nan 0.000 0.482 127 D N 1.878 122.095 120.400 -0.305 0.000 2.363 127 D HA -0.004 4.635 4.640 -0.001 0.000 0.240 127 D C 0.704 176.648 176.300 -0.593 0.000 1.236 127 D CA 0.209 53.975 54.000 -0.389 0.000 0.927 127 D CB 0.572 41.127 40.800 -0.407 0.000 1.150 127 D HN 0.042 nan 8.370 nan 0.000 0.458 128 Q N -0.267 119.280 119.800 -0.422 0.000 2.293 128 Q HA 0.306 4.646 4.340 -0.001 0.000 0.251 128 Q C -0.785 174.944 176.000 -0.452 0.000 0.930 128 Q CA -0.547 55.044 55.803 -0.353 0.000 0.893 128 Q CB 0.533 29.189 28.738 -0.137 0.000 1.215 128 Q HN 0.356 nan 8.270 nan 0.000 0.425 129 W N 2.556 123.873 121.300 0.027 0.000 2.507 129 W HA 0.242 4.902 4.660 -0.001 0.000 0.334 129 W C -0.005 176.532 176.519 0.029 0.000 1.165 129 W CA -0.330 57.032 57.345 0.028 0.000 1.460 129 W CB 0.542 30.023 29.460 0.035 0.000 1.404 129 W HN 0.632 nan 8.180 nan 0.000 0.435 130 S N 0.436 116.248 115.700 0.186 0.000 2.739 130 S HA 0.415 4.884 4.470 -0.001 0.000 0.306 130 S C 0.567 175.247 174.600 0.132 0.000 1.115 130 S CA -0.978 57.292 58.200 0.117 0.000 0.985 130 S CB 1.694 64.913 63.200 0.032 0.000 1.133 130 S HN 0.217 nan 8.310 nan 0.000 0.541 131 V N 1.137 121.092 119.914 0.068 0.000 2.332 131 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 131 V C 2.905 179.053 176.094 0.091 0.000 1.055 131 V CA 2.528 64.850 62.300 0.036 0.000 1.038 131 V CB -0.978 30.774 31.823 -0.119 0.000 0.651 131 V HN 0.946 nan 8.190 nan 0.000 0.450 132 R N 0.638 121.167 120.500 0.049 0.000 2.083 132 R HA -0.220 4.119 4.340 -0.001 0.000 0.237 132 R C 2.262 178.564 176.300 0.002 0.000 1.137 132 R CA 2.167 58.274 56.100 0.011 0.000 0.951 132 R CB -0.553 29.734 30.300 -0.021 0.000 0.851 132 R HN 0.372 nan 8.270 nan 0.000 0.434 133 R N 0.008 120.530 120.500 0.037 0.000 2.115 133 R HA 0.085 4.424 4.340 -0.001 0.000 0.226 133 R C 2.057 178.490 176.300 0.221 0.000 1.100 133 R CA 1.318 57.444 56.100 0.044 0.000 0.980 133 R CB -0.353 29.914 30.300 -0.056 0.000 0.875 133 R HN 0.372 nan 8.270 nan 0.000 0.445 134 L N -0.602 120.789 121.223 0.281 0.000 2.141 134 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 134 L C 2.357 179.302 176.870 0.126 0.000 1.094 134 L CA 1.153 56.145 54.840 0.252 0.000 0.763 134 L CB -0.292 41.896 42.059 0.216 0.000 0.908 134 L HN 0.271 nan 8.230 nan 0.000 0.437 135 M N -0.921 118.722 119.600 0.071 0.000 2.099 135 M HA -0.217 4.263 4.480 -0.001 0.000 0.262 135 M C 2.339 178.603 176.300 -0.060 0.000 1.067 135 M CA 1.755 57.046 55.300 -0.016 0.000 1.124 135 M CB -0.272 32.310 32.600 -0.029 0.000 1.353 135 M HN 0.251 nan 8.290 nan 0.000 0.410 136 Q N -0.126 119.605 119.800 -0.115 0.000 2.124 136 Q HA -0.148 4.191 4.340 -0.001 0.000 0.202 136 Q C 2.145 178.127 176.000 -0.029 0.000 0.977 136 Q CA 1.698 57.336 55.803 -0.274 0.000 0.850 136 Q CB -0.292 27.980 28.738 -0.778 0.000 0.901 136 Q HN 0.568 nan 8.270 nan 0.000 0.429 137 A N 0.666 123.543 122.820 0.095 0.000 1.872 137 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 137 A C 2.012 179.719 177.584 0.205 0.000 1.187 137 A CA 0.970 53.136 52.037 0.215 0.000 0.614 137 A CB -0.544 18.651 19.000 0.325 0.000 0.826 137 A HN 0.321 nan 8.150 nan 0.000 0.442 138 L N 0.117 121.436 121.223 0.160 0.000 2.005 138 L HA 0.046 4.385 4.340 -0.001 0.000 0.207 138 L C 2.389 179.415 176.870 0.260 0.000 1.072 138 L CA 2.433 57.390 54.840 0.195 0.000 0.744 138 L CB -1.283 40.849 42.059 0.121 0.000 0.895 138 L HN 0.300 nan 8.230 nan 0.000 0.433 139 G N -1.772 107.107 108.800 0.132 0.000 2.511 139 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 139 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 139 G C 1.350 176.500 174.900 0.416 0.000 1.218 139 G CA 1.371 46.561 45.100 0.150 0.000 0.788 139 G HN 0.445 nan 8.290 nan 0.000 0.560 140 T N 0.400 115.143 114.554 0.316 0.000 2.904 140 T HA 0.046 4.395 4.350 -0.001 0.000 0.243 140 T C 2.034 176.919 174.700 0.308 0.000 1.024 140 T CA 0.932 63.243 62.100 0.352 0.000 1.158 140 T CB -0.261 68.856 68.868 0.415 0.000 0.867 140 T HN 0.111 nan 8.240 nan 0.000 0.429 141 D N 1.342 121.926 120.400 0.307 0.000 2.133 141 D HA -0.048 4.591 4.640 -0.001 0.000 0.195 141 D C 1.941 178.387 176.300 0.244 0.000 0.997 141 D CA 1.037 55.189 54.000 0.253 0.000 0.840 141 D CB -0.103 40.854 40.800 0.263 0.000 0.947 141 D HN 0.301 nan 8.370 nan 0.000 0.452 142 L N -0.139 121.264 121.223 0.300 0.000 2.370 142 L HA 0.014 4.353 4.340 -0.001 0.000 0.191 142 L C 2.417 179.577 176.870 0.482 0.000 1.203 142 L CA -0.108 54.971 54.840 0.397 0.000 0.825 142 L CB -0.176 42.134 42.059 0.418 0.000 1.048 142 L HN -0.109 nan 8.230 nan 0.000 0.487 143 I N 0.004 120.803 120.570 0.382 0.000 2.052 143 I HA -0.270 3.899 4.170 -0.001 0.000 0.235 143 I C 2.584 178.845 176.117 0.239 0.000 1.046 143 I CA 1.541 62.983 61.300 0.237 0.000 1.308 143 I CB -1.095 36.892 38.000 -0.021 0.000 1.031 143 I HN 0.073 nan 8.210 nan 0.000 0.395 144 V N 1.615 121.710 119.914 0.300 0.000 2.255 144 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 144 V C 2.236 178.413 176.094 0.138 0.000 1.051 144 V CA 2.142 64.578 62.300 0.228 0.000 1.018 144 V CB -0.881 31.153 31.823 0.351 0.000 0.641 144 V HN 0.425 nan 8.190 nan 0.000 0.445 145 N N 0.168 118.966 118.700 0.162 0.000 2.331 145 N HA -0.064 4.676 4.740 -0.001 0.000 0.180 145 N C 1.418 176.946 175.510 0.030 0.000 1.019 145 N CA 1.057 54.159 53.050 0.088 0.000 0.881 145 N CB -0.201 38.345 38.487 0.098 0.000 0.972 145 N HN 0.530 nan 8.380 nan 0.000 0.435 146 N N -1.612 117.118 118.700 0.050 0.000 2.168 146 N HA 0.169 4.908 4.740 -0.001 0.000 0.216 146 N C 0.158 175.391 175.510 -0.461 0.000 1.259 146 N CA 0.116 53.051 53.050 -0.192 0.000 0.902 146 N CB 0.695 39.049 38.487 -0.222 0.000 1.079 146 N HN 0.116 nan 8.380 nan 0.000 0.507 147 F N 0.370 120.306 119.950 -0.024 0.000 2.495 147 F HA 0.295 4.821 4.527 -0.001 0.000 0.272 147 F C 0.066 175.814 175.800 -0.087 0.000 0.919 147 F CA -0.056 57.904 58.000 -0.066 0.000 1.178 147 F CB 0.697 39.621 39.000 -0.127 0.000 1.030 147 F HN -0.254 nan 8.300 nan 0.000 0.777 148 D N -0.248 120.205 120.400 0.088 0.000 2.354 148 D HA 0.142 4.781 4.640 -0.001 0.000 0.230 148 D C 0.500 176.802 176.300 0.003 0.000 1.361 148 D CA -0.241 53.772 54.000 0.022 0.000 0.992 148 D CB 1.015 41.833 40.800 0.029 0.000 1.409 148 D HN 0.074 nan 8.370 nan 0.000 0.573 149 R N 3.136 123.618 120.500 -0.029 0.000 2.200 149 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 149 R C 0.848 177.129 176.300 -0.032 0.000 1.127 149 R CA 1.088 57.129 56.100 -0.098 0.000 0.989 149 R CB 0.175 30.327 30.300 -0.246 0.000 0.869 149 R HN 0.358 nan 8.270 nan 0.000 0.459 150 M N -0.586 119.026 119.600 0.020 0.000 2.404 150 M HA 0.026 4.506 4.480 -0.001 0.000 0.271 150 M C 0.535 176.865 176.300 0.050 0.000 1.128 150 M CA -0.068 55.289 55.300 0.096 0.000 0.982 150 M CB -0.254 32.387 32.600 0.068 0.000 1.445 150 M HN 0.085 nan 8.290 nan 0.000 0.495 151 Y N 0.264 120.428 120.300 -0.227 0.000 2.165 151 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 151 Y C 1.556 177.216 175.900 -0.401 0.000 1.155 151 Y CA 2.209 60.044 58.100 -0.442 0.000 1.164 151 Y CB -0.136 37.834 38.460 -0.816 0.000 0.978 151 Y HN 0.256 nan 8.280 nan 0.000 0.513 152 W N -1.746 119.708 121.300 0.255 0.000 2.467 152 W HA -0.040 4.620 4.660 -0.001 0.000 0.275 152 W C 2.226 178.883 176.519 0.230 0.000 1.239 152 W CA 0.812 58.286 57.345 0.215 0.000 1.266 152 W CB -0.613 28.990 29.460 0.238 0.000 1.112 152 W HN -0.226 nan 8.180 nan 0.000 0.576 153 V N 1.019 121.149 119.914 0.359 0.000 2.548 153 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 153 V C 2.098 178.363 176.094 0.285 0.000 1.055 153 V CA 1.615 64.150 62.300 0.392 0.000 1.065 153 V CB -0.648 31.368 31.823 0.322 0.000 0.681 153 V HN 0.155 nan 8.190 nan 0.000 0.462 154 K N 0.165 120.604 120.400 0.065 0.000 2.057 154 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 154 K C 2.062 178.591 176.600 -0.119 0.000 1.049 154 K CA 1.351 57.592 56.287 -0.076 0.000 0.931 154 K CB -0.292 32.093 32.500 -0.192 0.000 0.714 154 K HN 0.360 nan 8.250 nan 0.000 0.440 155 L N 0.180 121.340 121.223 -0.106 0.000 2.141 155 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 155 L C 2.418 179.283 176.870 -0.010 0.000 1.094 155 L CA 0.751 55.572 54.840 -0.032 0.000 0.763 155 L CB -0.448 41.656 42.059 0.075 0.000 0.908 155 L HN 0.154 nan 8.230 nan 0.000 0.437 156 F N 1.389 121.302 119.950 -0.061 0.000 2.134 156 F HA -0.150 4.376 4.527 -0.001 0.000 0.299 156 F C 2.415 178.082 175.800 -0.223 0.000 1.097 156 F CA 1.096 58.868 58.000 -0.380 0.000 1.264 156 F CB -0.537 38.464 39.000 0.001 0.000 1.001 156 F HN -0.045 nan 8.300 nan 0.000 0.479 157 A N 1.395 123.742 122.820 -0.788 0.000 1.908 157 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 157 A C 2.332 179.679 177.584 -0.395 0.000 1.181 157 A CA 2.013 53.634 52.037 -0.693 0.000 0.627 157 A CB -1.339 17.481 19.000 -0.301 0.000 0.818 157 A HN 0.558 nan 8.150 nan 0.000 0.445 158 L N -0.919 120.143 121.223 -0.267 0.000 2.141 158 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 158 L C 2.304 179.086 176.870 -0.146 0.000 1.094 158 L CA 1.645 56.385 54.840 -0.167 0.000 0.763 158 L CB -0.539 41.450 42.059 -0.117 0.000 0.908 158 L HN 0.465 nan 8.230 nan 0.000 0.437 159 D N -0.706 119.572 120.400 -0.204 0.000 2.103 159 D HA -0.256 4.384 4.640 -0.001 0.000 0.199 159 D C 2.129 178.415 176.300 -0.023 0.000 0.978 159 D CA 0.866 54.806 54.000 -0.101 0.000 0.829 159 D CB -0.072 40.588 40.800 -0.233 0.000 0.981 159 D HN 0.210 nan 8.370 nan 0.000 0.464 160 Y N 0.952 121.042 120.300 -0.350 0.000 2.193 160 Y HA -0.128 4.421 4.550 -0.001 0.000 0.285 160 Y C 1.815 177.638 175.900 -0.128 0.000 1.166 160 Y CA 1.367 59.211 58.100 -0.427 0.000 1.181 160 Y CB -0.416 37.532 38.460 -0.854 0.000 0.976 160 Y HN 0.072 nan 8.280 nan 0.000 0.520 161 L N -0.418 120.691 121.223 -0.190 0.000 2.275 161 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 161 L C 1.640 178.550 176.870 0.066 0.000 1.119 161 L CA 1.192 55.990 54.840 -0.071 0.000 0.790 161 L CB -0.365 41.629 42.059 -0.108 0.000 0.919 161 L HN 0.094 nan 8.230 nan 0.000 0.443 162 D N -0.269 120.127 120.400 -0.006 0.000 2.305 162 D HA -0.051 4.588 4.640 -0.001 0.000 0.206 162 D C 1.794 178.075 176.300 -0.032 0.000 0.974 162 D CA 0.924 54.922 54.000 -0.004 0.000 0.871 162 D CB 0.373 41.181 40.800 0.015 0.000 0.947 162 D HN 0.207 nan 8.370 nan 0.000 0.516 163 K N -0.730 119.655 120.400 -0.024 0.000 2.440 163 K HA 0.095 4.414 4.320 -0.001 0.000 0.207 163 K C 1.421 177.946 176.600 -0.125 0.000 1.112 163 K CA -0.210 56.080 56.287 0.005 0.000 1.036 163 K CB 0.441 33.090 32.500 0.248 0.000 0.935 163 K HN 0.058 nan 8.250 nan 0.000 0.564 164 F N 2.164 121.883 119.950 -0.386 0.000 2.250 164 F HA -0.152 4.374 4.527 -0.001 0.000 0.301 164 F C 1.027 176.726 175.800 -0.169 0.000 1.077 164 F CA 1.054 58.778 58.000 -0.461 0.000 1.348 164 F CB -0.731 37.727 39.000 -0.904 0.000 1.040 164 F HN -0.018 nan 8.300 nan 0.000 0.509 165 N N 0.877 118.864 118.700 -1.188 0.000 2.370 165 N HA 0.034 4.774 4.740 -0.001 0.000 0.198 165 N C 0.232 175.518 175.510 -0.373 0.000 1.156 165 N CA 0.352 52.880 53.050 -0.869 0.000 0.839 165 N CB -0.109 37.746 38.487 -1.055 0.000 0.989 165 N HN 0.449 nan 8.380 nan 0.000 0.468 166 S N -0.723 114.857 115.700 -0.201 0.000 2.745 166 S HA 0.483 4.952 4.470 -0.001 0.000 0.292 166 S C 1.168 175.711 174.600 -0.095 0.000 1.127 166 S CA -0.575 57.561 58.200 -0.107 0.000 1.007 166 S CB 1.105 64.300 63.200 -0.007 0.000 1.165 166 S HN 0.094 nan 8.310 nan 0.000 0.544 167 G N -0.688 107.992 108.800 -0.200 0.000 3.210 167 G HA2 0.235 4.194 3.960 -0.001 0.000 0.220 167 G HA3 0.235 4.194 3.960 -0.001 0.000 0.220 167 G C -0.548 174.189 174.900 -0.271 0.000 1.200 167 G CA -0.096 44.866 45.100 -0.230 0.000 0.834 167 G HN 0.524 nan 8.290 nan 0.000 0.524 168 Y N -0.618 119.694 120.300 0.019 0.000 2.320 168 Y HA 0.246 4.795 4.550 -0.001 0.000 0.324 168 Y C 1.323 177.232 175.900 0.015 0.000 1.190 168 Y CA -0.986 57.142 58.100 0.046 0.000 1.215 168 Y CB 1.425 39.947 38.460 0.103 0.000 1.221 168 Y HN 0.040 nan 8.280 nan 0.000 0.486 169 D N 0.536 121.038 120.400 0.170 0.000 2.137 169 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 169 D C -0.754 175.369 176.300 -0.296 0.000 0.970 169 D CA 1.432 55.364 54.000 -0.113 0.000 0.837 169 D CB 0.115 40.840 40.800 -0.124 0.000 0.981 169 D HN 0.424 nan 8.370 nan 0.000 0.475 170 Y N -1.446 118.974 120.300 0.200 0.000 2.499 170 Y HA 0.409 4.959 4.550 -0.001 0.000 0.347 170 Y C -1.011 175.006 175.900 0.194 0.000 0.987 170 Y CA -1.188 57.008 58.100 0.161 0.000 1.044 170 Y CB 1.575 40.066 38.460 0.052 0.000 1.245 170 Y HN -0.212 nan 8.280 nan 0.000 0.461 171 Y N 4.216 124.673 120.300 0.262 0.000 2.332 171 Y HA 0.606 5.155 4.550 -0.001 0.000 0.326 171 Y C -1.556 174.408 175.900 0.107 0.000 0.978 171 Y CA -1.347 56.862 58.100 0.181 0.000 1.205 171 Y CB 0.566 39.199 38.460 0.288 0.000 1.131 171 Y HN 0.391 nan 8.280 nan 0.000 0.462 172 I N 7.268 127.828 120.570 -0.017 0.000 2.377 172 I HA 0.365 4.534 4.170 -0.001 0.000 0.293 172 I C -0.684 175.298 176.117 -0.225 0.000 0.987 172 I CA -1.065 60.180 61.300 -0.091 0.000 1.185 172 I CB 1.397 39.318 38.000 -0.133 0.000 1.341 172 I HN 0.325 nan 8.210 nan 0.000 0.455 173 V N 8.610 128.315 119.914 -0.348 0.000 2.284 173 V HA 0.255 4.374 4.120 -0.001 0.000 0.274 173 V C -1.594 174.269 176.094 -0.384 0.000 1.023 173 V CA -0.876 61.114 62.300 -0.515 0.000 0.808 173 V CB 1.469 32.572 31.823 -1.200 0.000 1.035 173 V HN 0.613 nan 8.190 nan 0.000 0.445 174 P HA 0.059 nan 4.420 nan 0.000 0.245 174 P C 0.352 177.574 177.300 -0.129 0.000 1.203 174 P CA 0.586 63.589 63.100 -0.161 0.000 0.792 174 P CB 0.360 31.982 31.700 -0.131 0.000 0.997 175 D N -0.963 119.349 120.400 -0.147 0.000 2.892 175 D HA 0.046 4.686 4.640 -0.001 0.000 0.291 175 D C -0.494 175.761 176.300 -0.076 0.000 1.341 175 D CA -0.408 53.529 54.000 -0.104 0.000 0.844 175 D CB -1.042 39.688 40.800 -0.116 0.000 1.093 175 D HN -0.172 nan 8.370 nan 0.000 0.480 176 T N 0.764 115.286 114.554 -0.053 0.000 2.817 176 T HA 0.156 4.505 4.350 -0.001 0.000 0.295 176 T C 1.050 175.750 174.700 0.000 0.000 0.958 176 T CA -0.255 61.852 62.100 0.012 0.000 1.157 176 T CB 1.558 70.483 68.868 0.096 0.000 0.898 176 T HN 0.063 nan 8.240 nan 0.000 0.536 177 R N 1.108 121.605 120.500 -0.006 0.000 2.541 177 R HA 0.156 4.495 4.340 -0.001 0.000 0.332 177 R C -0.035 176.263 176.300 -0.003 0.000 0.951 177 R CA -0.029 56.073 56.100 0.003 0.000 1.136 177 R CB 0.815 31.120 30.300 0.010 0.000 1.449 177 R HN 0.600 nan 8.270 nan 0.000 0.531 178 Q N 0.113 119.873 119.800 -0.067 0.000 2.356 178 Q HA 0.136 4.475 4.340 -0.001 0.000 0.270 178 Q C -0.204 175.684 176.000 -0.187 0.000 1.058 178 Q CA -0.341 55.371 55.803 -0.152 0.000 0.802 178 Q CB 2.493 31.009 28.738 -0.370 0.000 1.303 178 Q HN -0.152 nan 8.270 nan 0.000 0.444 179 D N 0.924 121.282 120.400 -0.070 0.000 2.149 179 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 179 D C 1.665 177.954 176.300 -0.018 0.000 0.990 179 D CA 1.713 55.707 54.000 -0.010 0.000 0.839 179 D CB 0.306 41.139 40.800 0.055 0.000 0.948 179 D HN 0.639 nan 8.370 nan 0.000 0.460 180 H N -0.481 118.617 119.070 0.047 0.000 2.521 180 H HA 0.066 4.621 4.556 -0.001 0.000 0.286 180 H C 1.393 176.741 175.328 0.034 0.000 1.034 180 H CA 0.918 56.989 56.048 0.039 0.000 1.278 180 H CB -0.266 29.530 29.762 0.056 0.000 1.386 180 H HN 0.326 nan 8.280 nan 0.000 0.567 181 E N 0.122 120.188 120.200 -0.223 0.000 2.158 181 E HA -0.036 4.314 4.350 -0.001 0.000 0.191 181 E C 2.021 178.526 176.600 -0.158 0.000 0.982 181 E CA 0.357 56.702 56.400 -0.092 0.000 0.823 181 E CB 0.167 29.838 29.700 -0.048 0.000 0.766 181 E HN 0.236 nan 8.360 nan 0.000 0.468 182 M N 1.079 120.595 119.600 -0.140 0.000 2.200 182 M HA -0.105 4.375 4.480 -0.001 0.000 0.265 182 M C 1.378 177.567 176.300 -0.185 0.000 1.066 182 M CA 1.273 56.463 55.300 -0.183 0.000 1.127 182 M CB -0.579 31.974 32.600 -0.078 0.000 1.379 182 M HN -0.007 nan 8.290 nan 0.000 0.420 183 D N 0.541 120.887 120.400 -0.091 0.000 2.097 183 D HA -0.084 4.556 4.640 -0.001 0.000 0.195 183 D C 1.993 178.238 176.300 -0.093 0.000 0.989 183 D CA 1.758 55.724 54.000 -0.056 0.000 0.827 183 D CB -0.189 40.617 40.800 0.011 0.000 0.966 183 D HN 0.307 nan 8.370 nan 0.000 0.456 184 A N 1.112 123.876 122.820 -0.093 0.000 1.877 184 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 184 A C 2.337 179.786 177.584 -0.225 0.000 1.186 184 A CA 2.380 54.364 52.037 -0.088 0.000 0.620 184 A CB -0.832 18.168 19.000 0.000 0.000 0.822 184 A HN 0.234 nan 8.150 nan 0.000 0.443 185 A N -0.114 122.398 122.820 -0.514 0.000 1.892 185 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 185 A C 2.269 179.600 177.584 -0.422 0.000 1.188 185 A CA 1.743 53.268 52.037 -0.853 0.000 0.631 185 A CB -0.517 17.517 19.000 -1.609 0.000 0.822 185 A HN 0.563 nan 8.150 nan 0.000 0.447 186 R N -0.773 119.555 120.500 -0.286 0.000 2.092 186 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 186 R C 2.484 178.722 176.300 -0.103 0.000 1.119 186 R CA 1.070 57.078 56.100 -0.154 0.000 0.970 186 R CB -0.467 29.771 30.300 -0.103 0.000 0.864 186 R HN 0.524 nan 8.270 nan 0.000 0.440 187 A N 1.115 123.878 122.820 -0.095 0.000 1.940 187 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 187 A C 1.985 179.538 177.584 -0.051 0.000 1.176 187 A CA 1.324 53.325 52.037 -0.058 0.000 0.631 187 A CB -0.338 18.636 19.000 -0.043 0.000 0.814 187 A HN 0.201 nan 8.150 nan 0.000 0.446 188 M N -1.087 118.473 119.600 -0.067 0.000 2.618 188 M HA 0.169 4.648 4.480 -0.001 0.000 0.240 188 M C 1.223 177.505 176.300 -0.031 0.000 1.123 188 M CA 0.686 55.960 55.300 -0.042 0.000 1.060 188 M CB 0.055 32.631 32.600 -0.039 0.000 1.535 188 M HN 0.625 nan 8.290 nan 0.000 0.507 189 G N 1.287 110.062 108.800 -0.042 0.000 2.147 189 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 189 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 189 G C 0.143 175.039 174.900 -0.006 0.000 1.005 189 G CA 0.102 45.192 45.100 -0.016 0.000 0.713 189 G HN 0.692 nan 8.290 nan 0.000 0.515 190 A N -0.260 122.531 122.820 -0.048 0.000 2.386 190 A HA 0.694 5.013 4.320 -0.001 0.000 0.248 190 A C 0.839 178.430 177.584 0.012 0.000 1.082 190 A CA 0.949 52.987 52.037 0.001 0.000 0.789 190 A CB 0.431 19.387 19.000 -0.073 0.000 1.025 190 A HN 0.780 nan 8.150 nan 0.000 0.490 191 T N 1.604 116.201 114.554 0.071 0.000 2.780 191 T HA 0.417 4.767 4.350 -0.001 0.000 0.294 191 T C -0.178 174.550 174.700 0.047 0.000 0.949 191 T CA -0.074 62.060 62.100 0.057 0.000 1.074 191 T CB 0.603 69.522 68.868 0.085 0.000 0.910 191 T HN 0.384 nan 8.240 nan 0.000 0.501 192 V N 5.879 125.794 119.914 0.002 0.000 2.370 192 V HA 0.436 4.555 4.120 -0.001 0.000 0.279 192 V C -0.004 176.043 176.094 -0.079 0.000 1.029 192 V CA -0.651 61.618 62.300 -0.052 0.000 0.870 192 V CB 0.917 32.676 31.823 -0.106 0.000 0.984 192 V HN 0.761 nan 8.190 nan 0.000 0.451 193 I N 5.171 125.680 120.570 -0.102 0.000 2.389 193 I HA 0.436 4.605 4.170 -0.001 0.000 0.288 193 I C -0.187 175.847 176.117 -0.139 0.000 0.999 193 I CA -0.534 60.725 61.300 -0.068 0.000 1.129 193 I CB 1.108 39.094 38.000 -0.022 0.000 1.288 193 I HN 0.555 nan 8.210 nan 0.000 0.444 194 H N 5.653 124.732 119.070 0.015 0.000 2.489 194 H HA 0.391 4.946 4.556 -0.001 0.000 0.322 194 H C -0.673 174.657 175.328 0.005 0.000 1.091 194 H CA -0.645 55.408 56.048 0.010 0.000 1.291 194 H CB 2.334 32.099 29.762 0.006 0.000 1.436 194 H HN 0.222 nan 8.280 nan 0.000 0.480 195 V N 4.900 124.880 119.914 0.111 0.000 2.328 195 V HA 0.145 4.265 4.120 -0.001 0.000 0.278 195 V C 0.136 176.263 176.094 0.055 0.000 1.021 195 V CA -0.636 61.702 62.300 0.062 0.000 0.838 195 V CB 1.278 33.121 31.823 0.035 0.000 0.999 195 V HN 0.435 nan 8.190 nan 0.000 0.447 196 V N 5.636 125.574 119.914 0.039 0.000 2.448 196 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 196 V C 0.130 176.225 176.094 0.002 0.000 1.025 196 V CA -0.791 61.521 62.300 0.019 0.000 0.859 196 V CB 1.989 33.817 31.823 0.009 0.000 0.988 196 V HN 0.799 nan 8.190 nan 0.000 0.431 197 R N 5.107 125.606 120.500 -0.003 0.000 2.229 197 R HA 0.402 4.742 4.340 -0.001 0.000 0.332 197 R C -2.566 173.727 176.300 -0.013 0.000 0.989 197 R CA -1.929 54.164 56.100 -0.012 0.000 0.842 197 R CB 1.420 31.712 30.300 -0.013 0.000 1.119 197 R HN 0.453 nan 8.270 nan 0.000 0.456 198 P HA -0.061 nan 4.420 nan 0.000 0.255 198 P C -0.069 177.222 177.300 -0.016 0.000 1.161 198 P CA 0.872 63.963 63.100 -0.016 0.000 0.768 198 P CB 0.409 32.099 31.700 -0.017 0.000 0.746 199 G N 2.191 110.982 108.800 -0.015 0.000 2.370 199 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.293 199 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.293 199 G C -0.270 174.622 174.900 -0.013 0.000 0.992 199 G CA 0.053 45.145 45.100 -0.014 0.000 1.247 199 G HN 0.757 nan 8.290 nan 0.000 0.505 200 Q N -0.394 119.399 119.800 -0.011 0.000 2.451 200 Q HA 0.750 5.089 4.340 -0.001 0.000 0.281 200 Q C -0.430 175.566 176.000 -0.007 0.000 1.099 200 Q CA -1.143 54.654 55.803 -0.010 0.000 0.806 200 Q CB 1.766 30.498 28.738 -0.010 0.000 1.419 200 Q HN 0.316 nan 8.270 nan 0.000 0.427 201 K N 0.331 120.727 120.400 -0.007 0.000 2.409 201 K HA 0.511 4.830 4.320 -0.001 0.000 0.252 201 K C -1.077 175.521 176.600 -0.002 0.000 1.036 201 K CA -0.796 55.489 56.287 -0.004 0.000 0.871 201 K CB 1.516 34.013 32.500 -0.005 0.000 1.374 201 K HN 0.683 nan 8.250 nan 0.000 0.459 202 S N -0.190 115.511 115.700 0.001 0.000 2.457 202 S HA 0.255 4.724 4.470 -0.001 0.000 0.289 202 S C 0.211 174.812 174.600 0.002 0.000 1.163 202 S CA -0.874 57.328 58.200 0.004 0.000 1.078 202 S CB 0.532 63.739 63.200 0.012 0.000 0.987 202 S HN 0.575 nan 8.310 nan 0.000 0.482 203 N N 1.891 120.590 118.700 -0.003 0.000 2.375 203 N HA 0.032 4.771 4.740 -0.001 0.000 0.220 203 N C -0.947 174.561 175.510 -0.003 0.000 1.170 203 N CA 0.243 53.290 53.050 -0.006 0.000 0.833 203 N CB 0.205 38.685 38.487 -0.012 0.000 1.069 203 N HN 0.637 nan 8.380 nan 0.000 0.479 204 D N -0.379 120.026 120.400 0.008 0.000 2.787 204 D HA 0.078 4.717 4.640 -0.001 0.000 0.246 204 D C 0.961 177.282 176.300 0.036 0.000 1.150 204 D CA -0.268 53.744 54.000 0.021 0.000 0.864 204 D CB 1.780 42.596 40.800 0.026 0.000 1.481 204 D HN 0.105 nan 8.370 nan 0.000 0.509 205 T N -0.342 114.235 114.554 0.038 0.000 3.100 205 T HA -0.017 4.332 4.350 -0.001 0.000 0.253 205 T C 1.075 175.802 174.700 0.045 0.000 1.118 205 T CA 0.150 62.267 62.100 0.029 0.000 1.058 205 T CB -0.214 68.660 68.868 0.010 0.000 0.953 205 T HN 0.412 nan 8.240 nan 0.000 0.515 206 H N 1.149 120.217 119.070 -0.004 0.000 2.948 206 H HA 0.089 4.644 4.556 -0.001 0.000 0.351 206 H C 1.291 176.629 175.328 0.016 0.000 1.079 206 H CA 0.268 56.320 56.048 0.007 0.000 1.407 206 H CB 0.522 30.289 29.762 0.007 0.000 1.373 206 H HN 0.197 nan 8.280 nan 0.000 0.605 207 I N 3.296 123.657 120.570 -0.349 0.000 2.423 207 I HA -0.276 3.893 4.170 -0.001 0.000 0.254 207 I C 1.927 178.069 176.117 0.042 0.000 1.151 207 I CA 1.848 63.074 61.300 -0.123 0.000 1.421 207 I CB -0.073 37.832 38.000 -0.159 0.000 1.079 207 I HN 0.701 nan 8.210 nan 0.000 0.431 208 T N -2.862 111.820 114.554 0.214 0.000 3.160 208 T HA 0.038 4.388 4.350 -0.001 0.000 0.257 208 T C 1.241 176.008 174.700 0.112 0.000 1.147 208 T CA 0.386 62.598 62.100 0.186 0.000 1.064 208 T CB -0.080 68.924 68.868 0.227 0.000 0.949 208 T HN 0.325 nan 8.240 nan 0.000 0.526 209 E N 0.554 120.815 120.200 0.102 0.000 2.511 209 E HA 0.433 4.782 4.350 -0.001 0.000 0.209 209 E C 0.851 177.476 176.600 0.040 0.000 0.986 209 E CA -0.027 56.409 56.400 0.060 0.000 0.974 209 E CB 0.734 30.472 29.700 0.064 0.000 1.030 209 E HN 0.669 nan 8.360 nan 0.000 0.490 210 A N 1.073 123.917 122.820 0.039 0.000 2.407 210 A HA 0.519 4.839 4.320 -0.001 0.000 0.248 210 A C 0.795 178.396 177.584 0.029 0.000 1.082 210 A CA 0.314 52.366 52.037 0.026 0.000 0.785 210 A CB 0.320 19.331 19.000 0.019 0.000 1.020 210 A HN 0.080 nan 8.150 nan 0.000 0.489 211 G N 0.670 109.485 108.800 0.024 0.000 2.378 211 G HA2 0.468 4.427 3.960 -0.001 0.000 0.255 211 G HA3 0.468 4.427 3.960 -0.001 0.000 0.255 211 G C -0.142 174.782 174.900 0.039 0.000 1.270 211 G CA -0.488 44.632 45.100 0.032 0.000 0.876 211 G HN 0.683 nan 8.290 nan 0.000 0.521 212 L N 3.518 124.784 121.223 0.072 0.000 2.395 212 L HA 0.267 4.606 4.340 -0.001 0.000 0.269 212 L C -1.643 175.272 176.870 0.076 0.000 1.133 212 L CA -1.698 53.195 54.840 0.088 0.000 0.812 212 L CB 1.154 43.291 42.059 0.129 0.000 1.125 212 L HN 0.344 nan 8.230 nan 0.000 0.452 213 P HA 0.139 nan 4.420 nan 0.000 0.268 213 P C -0.649 176.629 177.300 -0.037 0.000 1.205 213 P CA 0.051 63.147 63.100 -0.007 0.000 0.771 213 P CB 0.447 32.152 31.700 0.008 0.000 0.858 214 I N 3.809 124.263 120.570 -0.194 0.000 2.304 214 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 214 I C 0.996 177.066 176.117 -0.077 0.000 1.018 214 I CA -0.494 60.611 61.300 -0.325 0.000 1.260 214 I CB 0.447 38.174 38.000 -0.455 0.000 1.390 214 I HN 0.158 nan 8.210 nan 0.000 0.475 215 R N 4.670 125.188 120.500 0.029 0.000 2.758 215 R HA 0.292 4.632 4.340 -0.001 0.000 0.265 215 R C -0.576 175.742 176.300 0.030 0.000 1.016 215 R CA -0.879 55.236 56.100 0.024 0.000 1.040 215 R CB 1.145 31.467 30.300 0.036 0.000 1.152 215 R HN 0.616 nan 8.270 nan 0.000 0.503 216 D N -0.209 120.200 120.400 0.015 0.000 2.525 216 D HA -0.002 4.637 4.640 -0.001 0.000 0.235 216 D C 0.834 177.148 176.300 0.024 0.000 1.137 216 D CA 0.959 54.968 54.000 0.015 0.000 0.868 216 D CB 0.731 41.536 40.800 0.008 0.000 1.180 216 D HN 0.710 nan 8.370 nan 0.000 0.465 217 G N 2.575 111.392 108.800 0.028 0.000 2.258 217 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.233 217 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.233 217 G C -0.024 174.904 174.900 0.047 0.000 1.006 217 G CA 0.119 45.237 45.100 0.030 0.000 0.620 217 G HN 0.659 nan 8.290 nan 0.000 0.511 218 D N 1.044 121.489 120.400 0.074 0.000 2.399 218 D HA 0.511 5.150 4.640 -0.001 0.000 0.241 218 D C 1.045 177.418 176.300 0.123 0.000 1.133 218 D CA 0.090 54.167 54.000 0.128 0.000 0.890 218 D CB 0.902 41.872 40.800 0.283 0.000 1.201 218 D HN 0.369 nan 8.370 nan 0.000 0.432 219 L N 1.008 122.302 121.223 0.119 0.000 2.379 219 L HA 0.511 4.850 4.340 -0.001 0.000 0.269 219 L C -0.235 176.722 176.870 0.145 0.000 1.084 219 L CA -0.895 54.002 54.840 0.096 0.000 0.802 219 L CB 1.369 43.465 42.059 0.062 0.000 1.175 219 L HN -0.002 nan 8.230 nan 0.000 0.448 220 V N 3.395 123.368 119.914 0.098 0.000 2.577 220 V HA 0.415 4.534 4.120 -0.001 0.000 0.303 220 V C -0.292 175.837 176.094 0.057 0.000 1.042 220 V CA -0.356 62.002 62.300 0.096 0.000 0.872 220 V CB 2.163 34.013 31.823 0.044 0.000 0.998 220 V HN 0.483 nan 8.190 nan 0.000 0.423 221 I N 3.482 124.085 120.570 0.055 0.000 2.330 221 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 221 I C 0.343 176.471 176.117 0.018 0.000 1.001 221 I CA -0.038 61.279 61.300 0.029 0.000 1.193 221 I CB 1.800 39.813 38.000 0.022 0.000 1.345 221 I HN 0.534 nan 8.210 nan 0.000 0.461 222 T N 4.872 119.430 114.554 0.006 0.000 2.729 222 T HA 0.088 4.437 4.350 -0.001 0.000 0.296 222 T C 0.403 175.095 174.700 -0.014 0.000 0.928 222 T CA -0.208 61.889 62.100 -0.003 0.000 1.045 222 T CB 0.002 68.866 68.868 -0.007 0.000 0.902 222 T HN 0.357 nan 8.240 nan 0.000 0.500 223 N N 3.631 122.321 118.700 -0.016 0.000 3.034 223 N HA 0.083 4.822 4.740 -0.001 0.000 0.265 223 N C -0.035 175.454 175.510 -0.035 0.000 1.166 223 N CA -0.835 52.195 53.050 -0.032 0.000 1.081 223 N CB 0.209 38.677 38.487 -0.031 0.000 1.378 223 N HN 0.561 nan 8.380 nan 0.000 0.520 224 D N 0.297 120.676 120.400 -0.035 0.000 2.559 224 D HA 0.290 4.930 4.640 -0.001 0.000 0.234 224 D C 0.684 176.961 176.300 -0.040 0.000 1.226 224 D CA -0.625 53.355 54.000 -0.033 0.000 0.830 224 D CB 0.122 40.907 40.800 -0.025 0.000 1.028 224 D HN 0.375 nan 8.370 nan 0.000 0.492 225 G N -0.976 107.792 108.800 -0.054 0.000 2.793 225 G HA2 0.370 4.329 3.960 -0.001 0.000 0.248 225 G HA3 0.370 4.329 3.960 -0.001 0.000 0.248 225 G C -0.890 173.960 174.900 -0.083 0.000 1.198 225 G CA -0.319 44.744 45.100 -0.060 0.000 0.865 225 G HN 0.126 nan 8.290 nan 0.000 0.534 226 S N -1.320 114.324 115.700 -0.094 0.000 2.606 226 S HA 0.202 4.671 4.470 -0.001 0.000 0.257 226 S C 1.505 175.985 174.600 -0.200 0.000 1.327 226 S CA -0.151 57.975 58.200 -0.124 0.000 0.984 226 S CB 0.663 63.801 63.200 -0.104 0.000 0.941 226 S HN 0.532 nan 8.310 nan 0.000 0.576 227 L N 1.739 122.796 121.223 -0.277 0.000 2.068 227 L HA 0.174 4.513 4.340 -0.001 0.000 0.204 227 L C 2.221 178.672 176.870 -0.697 0.000 1.076 227 L CA 1.834 56.361 54.840 -0.522 0.000 0.753 227 L CB -1.005 40.745 42.059 -0.516 0.000 0.910 227 L HN 0.748 nan 8.230 nan 0.000 0.439 228 E N -0.482 119.488 120.200 -0.382 0.000 2.274 228 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 228 E C 1.913 178.437 176.600 -0.126 0.000 0.996 228 E CA 0.928 57.215 56.400 -0.188 0.000 0.840 228 E CB -0.139 29.538 29.700 -0.037 0.000 0.772 228 E HN 0.541 nan 8.360 nan 0.000 0.491 229 E N 0.262 120.372 120.200 -0.150 0.000 2.150 229 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 229 E C 1.870 178.409 176.600 -0.101 0.000 0.985 229 E CA 0.617 56.960 56.400 -0.094 0.000 0.814 229 E CB -0.059 29.592 29.700 -0.082 0.000 0.752 229 E HN 0.170 nan 8.360 nan 0.000 0.466 230 L N 0.347 121.461 121.223 -0.182 0.000 2.095 230 L HA -0.060 4.279 4.340 -0.001 0.000 0.204 230 L C 1.960 178.792 176.870 -0.063 0.000 1.080 230 L CA 1.429 56.181 54.840 -0.146 0.000 0.759 230 L CB -0.321 41.604 42.059 -0.224 0.000 0.914 230 L HN -0.057 nan 8.230 nan 0.000 0.439 231 F N -0.257 119.492 119.950 -0.334 0.000 2.216 231 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 231 F C 2.693 178.262 175.800 -0.385 0.000 1.085 231 F CA 1.099 58.724 58.000 -0.626 0.000 1.326 231 F CB -1.529 37.167 39.000 -0.506 0.000 1.027 231 F HN 0.110 nan 8.300 nan 0.000 0.497 232 S N -0.255 115.454 115.700 0.015 0.000 2.371 232 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 232 S C 1.996 176.608 174.600 0.020 0.000 1.029 232 S CA 0.761 58.979 58.200 0.031 0.000 0.978 232 S CB -0.103 63.113 63.200 0.027 0.000 0.833 232 S HN 0.330 nan 8.310 nan 0.000 0.466 233 K N 0.888 121.285 120.400 -0.004 0.000 2.103 233 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 233 K C 1.923 178.531 176.600 0.014 0.000 1.048 233 K CA 1.145 57.435 56.287 0.004 0.000 0.930 233 K CB -0.388 32.107 32.500 -0.008 0.000 0.716 233 K HN 0.380 nan 8.250 nan 0.000 0.444 234 I N 1.273 121.836 120.570 -0.013 0.000 2.163 234 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 234 I C 2.270 178.459 176.117 0.120 0.000 1.081 234 I CA 1.314 62.626 61.300 0.020 0.000 1.353 234 I CB -0.251 37.709 38.000 -0.067 0.000 1.054 234 I HN 0.112 nan 8.210 nan 0.000 0.407 235 K N 1.066 121.575 120.400 0.181 0.000 2.044 235 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 235 K C 1.699 178.399 176.600 0.167 0.000 1.049 235 K CA 2.141 58.587 56.287 0.265 0.000 0.927 235 K CB -0.456 32.201 32.500 0.261 0.000 0.713 235 K HN 0.472 nan 8.250 nan 0.000 0.443 236 N N -0.330 118.436 118.700 0.109 0.000 2.459 236 N HA -0.075 4.664 4.740 -0.001 0.000 0.181 236 N C 1.347 176.901 175.510 0.074 0.000 1.046 236 N CA 0.812 53.913 53.050 0.086 0.000 0.904 236 N CB 0.108 38.633 38.487 0.062 0.000 0.964 236 N HN 0.107 nan 8.380 nan 0.000 0.444 237 T N 0.890 115.483 114.554 0.065 0.000 2.937 237 T HA 0.104 4.453 4.350 -0.001 0.000 0.260 237 T C 1.885 176.617 174.700 0.052 0.000 1.051 237 T CA 0.516 62.646 62.100 0.049 0.000 1.141 237 T CB 0.063 68.951 68.868 0.032 0.000 0.879 237 T HN 0.133 nan 8.240 nan 0.000 0.459 238 L N 1.337 122.590 121.223 0.050 0.000 2.131 238 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 238 L C 2.680 179.624 176.870 0.123 0.000 1.087 238 L CA 1.048 55.914 54.840 0.044 0.000 0.767 238 L CB -0.566 41.427 42.059 -0.110 0.000 0.917 238 L HN 0.358 nan 8.230 nan 0.000 0.441 239 K N 0.302 120.784 120.400 0.136 0.000 2.113 239 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 239 K C 1.793 178.458 176.600 0.108 0.000 1.047 239 K CA 1.638 58.008 56.287 0.138 0.000 0.928 239 K CB -0.785 31.791 32.500 0.126 0.000 0.716 239 K HN 0.079 nan 8.250 nan 0.000 0.446 240 V N 1.889 121.857 119.914 0.090 0.000 2.720 240 V HA -0.107 4.012 4.120 -0.001 0.000 0.256 240 V C 1.389 177.530 176.094 0.079 0.000 1.082 240 V CA 1.311 63.656 62.300 0.074 0.000 1.101 240 V CB -0.852 31.008 31.823 0.061 0.000 0.693 240 V HN 0.339 nan 8.190 nan 0.000 0.479 241 L N 0.000 121.283 121.223 0.101 0.000 2.949 241 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 241 L CA 0.000 54.905 54.840 0.108 0.000 0.813 241 L CB 0.000 42.134 42.059 0.125 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502