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 3h6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 A N 1.058 123.881 122.820 0.005 0.000 2.498 2 A HA 0.505 4.825 4.320 0.000 0.000 0.239 2 A C 0.334 177.924 177.584 0.011 0.000 1.068 2 A CA -0.133 51.909 52.037 0.009 0.000 0.766 2 A CB 0.100 19.105 19.000 0.007 0.000 1.003 2 A HN 0.258 nan 8.150 nan 0.000 0.497 3 N N 1.435 120.146 118.700 0.019 0.000 2.458 3 N HA 0.207 4.947 4.740 0.000 0.000 0.258 3 N C -0.078 175.446 175.510 0.023 0.000 1.219 3 N CA 0.490 53.556 53.050 0.027 0.000 0.902 3 N CB 0.765 39.279 38.487 0.046 0.000 1.076 3 N HN 0.721 nan 8.380 nan 0.000 0.455 4 K N -1.019 119.391 120.400 0.016 0.000 2.443 4 K HA 0.421 4.741 4.320 0.000 0.000 0.251 4 K C -0.754 175.856 176.600 0.016 0.000 0.972 4 K CA -0.860 55.434 56.287 0.012 0.000 0.833 4 K CB 0.801 33.300 32.500 -0.003 0.000 1.317 4 K HN 0.109 nan 8.250 nan 0.000 0.441 5 T N 1.602 116.170 114.554 0.022 0.000 2.871 5 T HA 0.048 4.398 4.350 0.000 0.000 0.296 5 T C 0.174 174.878 174.700 0.008 0.000 0.998 5 T CA -0.368 61.755 62.100 0.038 0.000 1.162 5 T CB 0.191 69.076 68.868 0.029 0.000 0.947 5 T HN 0.332 nan 8.240 nan 0.000 0.536 6 V N 5.147 125.062 119.914 0.002 0.000 2.508 6 V HA 0.091 4.211 4.120 0.000 0.000 0.281 6 V C 0.556 176.644 176.094 -0.010 0.000 1.041 6 V CA -0.507 61.727 62.300 -0.109 0.000 1.016 6 V CB 0.994 32.567 31.823 -0.416 0.000 0.984 6 V HN 0.663 nan 8.190 nan 0.000 0.478 7 V N 6.751 126.641 119.914 -0.040 0.000 2.389 7 V HA 0.193 4.313 4.120 0.000 0.000 0.264 7 V C 0.151 176.235 176.094 -0.016 0.000 1.049 7 V CA -0.227 62.070 62.300 -0.007 0.000 0.932 7 V CB 1.282 33.093 31.823 -0.020 0.000 1.011 7 V HN 0.624 nan 8.190 nan 0.000 0.475 8 V N 4.505 124.438 119.914 0.033 0.000 2.370 8 V HA 0.332 4.452 4.120 0.000 0.000 0.279 8 V C 0.494 176.579 176.094 -0.016 0.000 1.029 8 V CA -0.201 62.105 62.300 0.010 0.000 0.870 8 V CB 1.666 33.531 31.823 0.070 0.000 0.984 8 V HN 0.877 nan 8.190 nan 0.000 0.451 9 T N 3.881 118.407 114.554 -0.047 0.000 2.837 9 T HA 0.604 4.954 4.350 0.000 0.000 0.285 9 T C -0.197 174.450 174.700 -0.088 0.000 0.984 9 T CA 0.091 62.152 62.100 -0.066 0.000 1.049 9 T CB 1.276 70.106 68.868 -0.064 0.000 0.947 9 T HN 0.934 nan 8.240 nan 0.000 0.472 10 T N 3.451 117.931 114.554 -0.124 0.000 2.671 10 T HA 0.684 5.034 4.350 0.000 0.000 0.300 10 T C -1.728 172.850 174.700 -0.203 0.000 1.238 10 T CA -0.673 61.334 62.100 -0.155 0.000 1.020 10 T CB 1.144 69.917 68.868 -0.158 0.000 1.503 10 T HN 0.672 nan 8.240 nan 0.000 0.497 11 I N 1.598 122.030 120.570 -0.231 0.000 2.769 11 I HA 0.549 4.719 4.170 0.000 0.000 0.298 11 I C -1.342 174.655 176.117 -0.199 0.000 1.128 11 I CA -1.183 59.962 61.300 -0.259 0.000 1.031 11 I CB 1.795 39.535 38.000 -0.433 0.000 1.235 11 I HN 0.495 nan 8.210 nan 0.000 0.423 12 L N 5.883 127.010 121.223 -0.160 0.000 2.462 12 L HA 0.306 4.646 4.340 0.000 0.000 0.283 12 L C -0.499 176.341 176.870 -0.050 0.000 1.166 12 L CA 0.597 55.376 54.840 -0.102 0.000 0.964 12 L CB -0.798 41.219 42.059 -0.069 0.000 1.294 12 L HN 0.500 nan 8.230 nan 0.000 0.449 13 E N 1.649 121.840 120.200 -0.015 0.000 2.281 13 E HA 0.399 4.749 4.350 0.000 0.000 0.266 13 E C -0.978 175.666 176.600 0.073 0.000 0.893 13 E CA -0.286 56.161 56.400 0.078 0.000 0.798 13 E CB 1.243 31.026 29.700 0.138 0.000 1.245 13 E HN 0.410 nan 8.360 nan 0.000 0.410 14 S N 5.748 121.428 115.700 -0.032 0.000 2.565 14 S HA 0.255 4.725 4.470 0.000 0.000 0.276 14 S C -1.846 172.280 174.600 -0.791 0.000 1.326 14 S CA -0.849 57.168 58.200 -0.305 0.000 1.045 14 S CB 1.006 64.133 63.200 -0.121 0.000 0.918 14 S HN 0.540 nan 8.310 nan 0.000 0.505 15 P HA 0.169 nan 4.420 nan 0.000 0.263 15 P C -0.002 176.792 177.300 -0.843 0.000 1.448 15 P CA -0.001 62.434 63.100 -1.109 0.000 0.983 15 P CB -0.013 30.881 31.700 -1.343 0.000 1.481 16 Y N 0.203 120.255 120.300 -0.413 0.000 2.163 16 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 16 Y C 1.426 177.163 175.900 -0.272 0.000 1.136 16 Y CA 0.997 58.966 58.100 -0.217 0.000 1.147 16 Y CB -0.441 37.964 38.460 -0.092 0.000 0.987 16 Y HN -0.252 nan 8.280 nan 0.000 0.509 17 V N 1.293 121.155 119.914 -0.087 0.000 2.612 17 V HA 0.357 4.477 4.120 0.000 0.000 0.301 17 V C -0.639 175.390 176.094 -0.108 0.000 1.059 17 V CA -0.924 61.296 62.300 -0.134 0.000 0.886 17 V CB 1.640 33.373 31.823 -0.151 0.000 1.007 17 V HN 0.099 nan 8.190 nan 0.000 0.426 18 M N 4.528 124.083 119.600 -0.075 0.000 2.593 18 M HA 0.652 5.132 4.480 0.000 0.000 0.290 18 M C -0.932 175.410 176.300 0.071 0.000 1.244 18 M CA -0.824 54.465 55.300 -0.017 0.000 0.857 18 M CB 2.455 35.029 32.600 -0.044 0.000 1.738 18 M HN 0.326 nan 8.290 nan 0.000 0.461 19 M N 2.022 121.637 119.600 0.024 0.000 2.188 19 M HA 0.284 4.764 4.480 0.000 0.000 0.354 19 M C -0.139 176.157 176.300 -0.006 0.000 1.342 19 M CA 0.290 55.559 55.300 -0.052 0.000 1.117 19 M CB -0.159 32.227 32.600 -0.357 0.000 1.670 19 M HN 0.527 nan 8.290 nan 0.000 0.466 20 K N 2.055 122.481 120.400 0.044 0.000 2.355 20 K HA 0.114 4.434 4.320 0.000 0.000 0.270 20 K C 0.178 176.877 176.600 0.165 0.000 1.003 20 K CA -0.174 56.172 56.287 0.099 0.000 0.957 20 K CB 0.829 33.377 32.500 0.079 0.000 0.939 20 K HN 0.480 nan 8.250 nan 0.000 0.482 21 K N 2.433 122.915 120.400 0.138 0.000 2.379 21 K HA -0.069 4.251 4.320 0.000 0.000 0.284 21 K C -0.402 176.252 176.600 0.090 0.000 1.044 21 K CA 0.292 56.663 56.287 0.138 0.000 0.974 21 K CB 0.220 32.774 32.500 0.090 0.000 0.962 21 K HN 0.578 nan 8.250 nan 0.000 0.474 22 N N 1.402 120.127 118.700 0.041 0.000 3.031 22 N HA -0.165 4.575 4.740 0.000 0.000 0.232 22 N C 0.396 175.840 175.510 -0.110 0.000 0.958 22 N CA 1.341 54.355 53.050 -0.061 0.000 0.964 22 N CB -1.871 36.603 38.487 -0.022 0.000 1.086 22 N HN 0.910 nan 8.380 nan 0.000 0.558 23 H N 0.926 119.974 119.070 -0.038 0.000 2.457 23 H HA -0.066 4.490 4.556 0.000 0.000 0.297 23 H C 1.719 177.005 175.328 -0.070 0.000 1.092 23 H CA 1.743 57.745 56.048 -0.076 0.000 1.309 23 H CB -0.020 29.690 29.762 -0.086 0.000 1.382 23 H HN 0.427 nan 8.280 nan 0.000 0.535 24 E N 2.334 122.124 120.200 -0.685 0.000 2.401 24 E HA -0.195 4.155 4.350 0.000 0.000 0.199 24 E C 1.605 178.099 176.600 -0.176 0.000 1.023 24 E CA 1.443 57.611 56.400 -0.387 0.000 0.859 24 E CB -0.310 29.149 29.700 -0.402 0.000 0.780 24 E HN 0.951 nan 8.360 nan 0.000 0.523 25 M N -1.023 118.489 119.600 -0.146 0.000 2.347 25 M HA 0.387 4.867 4.480 0.000 0.000 0.324 25 M C -0.319 175.942 176.300 -0.065 0.000 1.028 25 M CA -0.200 55.048 55.300 -0.087 0.000 0.988 25 M CB 0.551 33.107 32.600 -0.074 0.000 1.528 25 M HN -0.178 nan 8.290 nan 0.000 0.550 26 L N 1.178 122.359 121.223 -0.069 0.000 2.332 26 L HA 0.667 5.007 4.340 0.000 0.000 0.269 26 L C -0.132 176.696 176.870 -0.071 0.000 1.016 26 L CA -0.690 54.114 54.840 -0.061 0.000 0.809 26 L CB 1.858 43.882 42.059 -0.059 0.000 1.280 26 L HN 0.207 nan 8.230 nan 0.000 0.447 27 E N -0.208 119.950 120.200 -0.070 0.000 2.433 27 E HA 0.553 4.903 4.350 0.000 0.000 0.273 27 E C -0.210 176.345 176.600 -0.074 0.000 0.950 27 E CA -0.349 56.010 56.400 -0.069 0.000 0.796 27 E CB 2.210 31.885 29.700 -0.042 0.000 1.330 27 E HN 0.739 nan 8.360 nan 0.000 0.455 28 G N 1.791 110.559 108.800 -0.053 0.000 2.566 28 G HA2 -0.352 3.608 3.960 0.000 0.000 0.280 28 G HA3 -0.352 3.608 3.960 0.000 0.000 0.280 28 G C 0.511 175.401 174.900 -0.016 0.000 1.225 28 G CA 0.438 45.525 45.100 -0.022 0.000 0.966 28 G HN 0.590 nan 8.290 nan 0.000 0.560 29 N N 1.356 120.067 118.700 0.019 0.000 2.381 29 N HA -0.033 4.707 4.740 0.000 0.000 0.182 29 N C 1.856 177.392 175.510 0.043 0.000 1.025 29 N CA 1.391 54.505 53.050 0.106 0.000 0.888 29 N CB -0.204 38.301 38.487 0.029 0.000 0.965 29 N HN 0.575 nan 8.380 nan 0.000 0.438 30 E N 0.857 121.033 120.200 -0.040 0.000 2.338 30 E HA -0.070 4.281 4.350 0.000 0.000 0.197 30 E C 1.572 178.101 176.600 -0.119 0.000 1.007 30 E CA 0.326 56.699 56.400 -0.046 0.000 0.849 30 E CB -0.091 29.585 29.700 -0.041 0.000 0.774 30 E HN 0.442 nan 8.360 nan 0.000 0.506 31 R N -0.354 119.957 120.500 -0.316 0.000 2.235 31 R HA -0.035 4.305 4.340 0.000 0.000 0.213 31 R C 0.193 176.177 176.300 -0.526 0.000 1.059 31 R CA 0.629 56.432 56.100 -0.493 0.000 0.997 31 R CB 0.070 29.873 30.300 -0.827 0.000 0.884 31 R HN 0.124 nan 8.270 nan 0.000 0.462 32 Y N 0.116 120.434 120.300 0.029 0.000 2.587 32 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 32 Y C 0.069 175.976 175.900 0.012 0.000 1.065 32 Y CA -1.621 56.481 58.100 0.004 0.000 1.126 32 Y CB 1.274 39.727 38.460 -0.011 0.000 1.279 32 Y HN -0.036 nan 8.280 nan 0.000 0.489 33 E N -0.048 120.240 120.200 0.145 0.000 2.412 33 E HA 0.780 5.131 4.350 0.000 0.000 0.279 33 E C -0.816 175.625 176.600 -0.265 0.000 0.984 33 E CA -1.078 55.350 56.400 0.046 0.000 0.788 33 E CB 2.501 32.303 29.700 0.170 0.000 1.277 33 E HN 0.985 nan 8.360 nan 0.000 0.455 34 G N 0.289 108.653 108.800 -0.728 0.000 2.369 34 G HA2 -0.097 3.863 3.960 0.000 0.000 0.307 34 G HA3 -0.097 3.863 3.960 0.000 0.000 0.307 34 G C -0.617 173.484 174.900 -1.331 0.000 1.327 34 G CA -0.304 43.907 45.100 -1.483 0.000 0.963 34 G HN 0.623 nan 8.290 nan 0.000 0.590 35 Y N -0.005 119.433 120.300 -1.436 0.000 2.081 35 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 35 Y C 2.963 178.769 175.900 -0.157 0.000 1.163 35 Y CA 3.117 60.882 58.100 -0.559 0.000 1.135 35 Y CB -0.460 37.952 38.460 -0.080 0.000 0.970 35 Y HN 0.543 nan 8.280 nan 0.000 0.498 36 C N -0.849 118.536 119.300 0.140 0.000 2.456 36 C HA -0.053 4.407 4.460 0.000 0.000 0.279 36 C C 2.748 177.693 174.990 -0.075 0.000 1.427 36 C CA 0.743 59.800 59.018 0.065 0.000 1.778 36 C CB -1.222 26.593 27.740 0.126 0.000 1.842 36 C HN 0.512 nan 8.230 nan 0.000 0.531 37 V N 1.079 120.935 119.914 -0.097 0.000 2.323 37 V HA -0.152 3.968 4.120 0.000 0.000 0.244 37 V C 2.095 178.188 176.094 -0.002 0.000 1.041 37 V CA 2.087 64.375 62.300 -0.020 0.000 1.025 37 V CB -0.581 31.244 31.823 0.004 0.000 0.656 37 V HN 0.423 nan 8.190 nan 0.000 0.451 38 D N -0.000 120.385 120.400 -0.025 0.000 2.117 38 D HA -0.131 4.509 4.640 0.000 0.000 0.198 38 D C 1.940 178.183 176.300 -0.094 0.000 0.982 38 D CA 0.999 55.007 54.000 0.013 0.000 0.828 38 D CB -0.317 40.553 40.800 0.116 0.000 0.967 38 D HN 0.307 nan 8.370 nan 0.000 0.464 39 L N 1.051 122.142 121.223 -0.221 0.000 2.017 39 L HA -0.084 4.256 4.340 0.000 0.000 0.208 39 L C 2.101 178.844 176.870 -0.212 0.000 1.073 39 L CA 1.803 56.483 54.840 -0.266 0.000 0.745 39 L CB -0.903 40.923 42.059 -0.388 0.000 0.894 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.537 122.160 122.820 -0.205 0.000 1.908 40 A HA -0.132 4.188 4.320 0.000 0.000 0.218 40 A C 2.452 179.802 177.584 -0.391 0.000 1.181 40 A CA 1.949 53.803 52.037 -0.305 0.000 0.627 40 A CB -1.170 17.662 19.000 -0.281 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 A N -0.569 122.161 122.820 -0.150 0.000 1.902 41 A HA -0.137 4.183 4.320 0.000 0.000 0.217 41 A C 1.984 179.515 177.584 -0.089 0.000 1.181 41 A CA 1.657 53.682 52.037 -0.020 0.000 0.623 41 A CB -0.416 18.639 19.000 0.092 0.000 0.818 41 A HN 0.456 nan 8.150 nan 0.000 0.443 42 E N -0.004 120.150 120.200 -0.075 0.000 2.051 42 E HA -0.149 4.201 4.350 0.000 0.000 0.192 42 E C 2.079 178.674 176.600 -0.008 0.000 0.991 42 E CA 0.965 57.359 56.400 -0.009 0.000 0.799 42 E CB -0.382 29.322 29.700 0.008 0.000 0.748 42 E HN 0.542 nan 8.360 nan 0.000 0.449 43 I N 1.101 121.600 120.570 -0.119 0.000 2.179 43 I HA -0.226 3.944 4.170 0.000 0.000 0.242 43 I C 2.435 178.345 176.117 -0.345 0.000 1.088 43 I CA 1.128 62.344 61.300 -0.140 0.000 1.357 43 I CB -1.438 36.489 38.000 -0.121 0.000 1.051 43 I HN -0.047 nan 8.210 nan 0.000 0.409 44 A N 0.779 123.236 122.820 -0.606 0.000 1.902 44 A HA -0.260 4.060 4.320 0.000 0.000 0.217 44 A C 2.475 179.683 177.584 -0.627 0.000 1.181 44 A CA 2.013 53.362 52.037 -1.146 0.000 0.623 44 A CB -0.608 17.935 19.000 -0.762 0.000 0.818 44 A HN 0.408 nan 8.150 nan 0.000 0.443 45 K N -1.232 118.978 120.400 -0.316 0.000 2.032 45 K HA -0.235 4.085 4.320 0.000 0.000 0.209 45 K C 2.004 178.447 176.600 -0.262 0.000 1.048 45 K CA 1.704 57.846 56.287 -0.242 0.000 0.927 45 K CB -0.374 31.998 32.500 -0.214 0.000 0.712 45 K HN 0.641 nan 8.250 nan 0.000 0.441 46 H N -0.615 118.350 119.070 -0.175 0.000 2.423 46 H HA -0.066 4.490 4.556 0.000 0.000 0.297 46 H C 1.965 177.227 175.328 -0.110 0.000 1.075 46 H CA 1.452 57.430 56.048 -0.116 0.000 1.342 46 H CB 0.047 29.756 29.762 -0.089 0.000 1.395 46 H HN 0.344 nan 8.280 nan 0.000 0.530 47 C N -0.226 119.026 119.300 -0.081 0.000 2.696 47 C HA 0.261 4.721 4.460 0.000 0.000 0.264 47 C C 1.529 176.506 174.990 -0.021 0.000 1.288 47 C CA 0.506 59.514 59.018 -0.017 0.000 1.717 47 C CB -0.521 27.275 27.740 0.093 0.000 1.893 47 C HN 0.775 nan 8.230 nan 0.000 0.577 48 G N 1.912 110.624 108.800 -0.146 0.000 2.298 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.287 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.287 48 G C -0.364 174.568 174.900 0.053 0.000 1.075 48 G CA 0.603 45.666 45.100 -0.061 0.000 0.960 48 G HN 0.747 nan 8.290 nan 0.000 0.502 49 F N -2.035 117.947 119.950 0.054 0.000 2.629 49 F HA 0.898 5.425 4.527 0.000 0.000 0.316 49 F C -0.252 175.632 175.800 0.141 0.000 1.081 49 F CA -2.678 55.366 58.000 0.074 0.000 0.954 49 F CB 1.169 40.204 39.000 0.059 0.000 1.337 49 F HN 0.026 nan 8.300 nan 0.000 0.474 50 K N 1.112 121.817 120.400 0.507 0.000 2.123 50 K HA 0.561 4.881 4.320 0.000 0.000 0.259 50 K C -1.660 175.245 176.600 0.509 0.000 0.960 50 K CA -0.767 55.745 56.287 0.375 0.000 0.872 50 K CB 1.776 34.368 32.500 0.154 0.000 1.079 50 K HN 0.776 nan 8.250 nan 0.000 0.440 51 Y N -1.152 119.282 120.300 0.224 0.000 2.625 51 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 51 Y C -1.306 174.653 175.900 0.099 0.000 1.123 51 Y CA -1.603 56.599 58.100 0.170 0.000 1.046 51 Y CB 1.208 39.833 38.460 0.275 0.000 1.299 51 Y HN 0.304 nan 8.280 nan 0.000 0.464 52 K N 2.170 122.651 120.400 0.135 0.000 2.502 52 K HA 0.553 4.873 4.320 0.000 0.000 0.254 52 K C -1.975 174.710 176.600 0.143 0.000 0.947 52 K CA -0.519 55.801 56.287 0.056 0.000 0.834 52 K CB 1.030 33.551 32.500 0.035 0.000 1.112 52 K HN 0.869 nan 8.250 nan 0.000 0.427 53 L N 3.820 125.138 121.223 0.158 0.000 2.319 53 L HA 0.391 4.731 4.340 0.000 0.000 0.280 53 L C -0.352 176.551 176.870 0.056 0.000 1.099 53 L CA -0.162 54.752 54.840 0.123 0.000 0.828 53 L CB 1.327 43.465 42.059 0.130 0.000 1.150 53 L HN 0.685 nan 8.230 nan 0.000 0.442 54 T N 3.943 118.487 114.554 -0.016 0.000 2.890 54 T HA 0.418 4.768 4.350 0.000 0.000 0.295 54 T C -0.050 174.593 174.700 -0.094 0.000 0.993 54 T CA -0.567 61.519 62.100 -0.025 0.000 0.979 54 T CB 1.335 70.203 68.868 -0.002 0.000 0.967 54 T HN 0.155 nan 8.240 nan 0.000 0.441 55 I N 3.245 123.745 120.570 -0.118 0.000 2.598 55 I HA 0.057 4.227 4.170 0.000 0.000 0.284 55 I C 1.150 177.214 176.117 -0.087 0.000 1.140 55 I CA -0.410 60.804 61.300 -0.144 0.000 1.420 55 I CB 0.284 38.211 38.000 -0.121 0.000 1.387 55 I HN 0.400 nan 8.210 nan 0.000 0.553 56 V N 7.956 127.807 119.914 -0.104 0.000 2.644 56 V HA 0.039 4.159 4.120 0.000 0.000 0.305 56 V C 1.653 177.716 176.094 -0.051 0.000 1.053 56 V CA 0.927 63.182 62.300 -0.075 0.000 1.186 56 V CB 1.020 32.783 31.823 -0.100 0.000 0.895 56 V HN 1.034 nan 8.190 nan 0.000 0.490 57 G N 5.002 113.787 108.800 -0.025 0.000 2.491 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 57 G C 0.859 175.752 174.900 -0.011 0.000 1.180 57 G CA 1.048 46.141 45.100 -0.012 0.000 0.774 57 G HN 1.040 nan 8.290 nan 0.000 0.562 58 D N -0.613 119.783 120.400 -0.007 0.000 2.340 58 D HA 0.244 4.884 4.640 0.000 0.000 0.220 58 D C 1.708 178.002 176.300 -0.011 0.000 1.039 58 D CA 0.623 54.623 54.000 -0.001 0.000 0.866 58 D CB -0.663 40.146 40.800 0.015 0.000 0.913 58 D HN 0.591 nan 8.370 nan 0.000 0.523 59 G N 0.084 108.859 108.800 -0.040 0.000 2.179 59 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 59 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 59 G C 0.060 174.912 174.900 -0.081 0.000 1.010 59 G CA 0.517 45.577 45.100 -0.067 0.000 0.736 59 G HN 0.500 nan 8.290 nan 0.000 0.513 60 K N -1.746 118.614 120.400 -0.066 0.000 2.221 60 K HA 0.623 4.943 4.320 0.000 0.000 0.243 60 K C 0.664 177.211 176.600 -0.089 0.000 0.968 60 K CA -1.078 55.197 56.287 -0.020 0.000 0.846 60 K CB 1.151 33.690 32.500 0.065 0.000 1.141 60 K HN 0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.421 120.749 120.300 0.046 0.000 2.153 61 Y HA 0.089 4.639 4.550 0.000 0.000 0.289 61 Y C 1.116 177.067 175.900 0.085 0.000 1.119 61 Y CA 1.148 59.274 58.100 0.043 0.000 1.116 61 Y CB 0.517 39.000 38.460 0.039 0.000 1.004 61 Y HN 0.762 nan 8.280 nan 0.000 0.501 62 G N -0.837 108.138 108.800 0.290 0.000 2.088 62 G HA2 0.502 4.462 3.960 0.000 0.000 0.222 62 G HA3 0.502 4.462 3.960 0.000 0.000 0.222 62 G C -1.837 173.281 174.900 0.363 0.000 1.690 62 G CA -0.372 44.917 45.100 0.314 0.000 0.923 62 G HN 0.438 nan 8.290 nan 0.000 0.730 63 A N 2.121 125.129 122.820 0.313 0.000 2.594 63 A HA 0.937 5.257 4.320 0.000 0.000 0.295 63 A C -0.478 176.975 177.584 -0.218 0.000 1.071 63 A CA -0.753 51.331 52.037 0.079 0.000 0.685 63 A CB 1.866 20.880 19.000 0.024 0.000 1.285 63 A HN 1.225 nan 8.150 nan 0.000 0.405 64 R N 1.444 121.533 120.500 -0.685 0.000 2.338 64 R HA 0.307 4.647 4.340 0.000 0.000 0.317 64 R C -1.059 174.991 176.300 -0.417 0.000 0.968 64 R CA -0.504 55.077 56.100 -0.865 0.000 0.849 64 R CB 0.959 30.329 30.300 -1.551 0.000 1.128 64 R HN 0.820 nan 8.270 nan 0.000 0.448 65 D N 3.808 124.046 120.400 -0.270 0.000 2.382 65 D HA -0.011 4.629 4.640 0.000 0.000 0.259 65 D C 0.874 177.084 176.300 -0.150 0.000 1.224 65 D CA 0.345 54.253 54.000 -0.154 0.000 0.894 65 D CB 1.457 42.201 40.800 -0.093 0.000 1.127 65 D HN 0.709 nan 8.370 nan 0.000 0.487 66 A N 4.761 127.511 122.820 -0.117 0.000 1.986 66 A HA -0.226 4.094 4.320 0.000 0.000 0.220 66 A C 1.678 179.222 177.584 -0.065 0.000 1.171 66 A CA 1.521 53.503 52.037 -0.091 0.000 0.640 66 A CB 0.003 18.967 19.000 -0.059 0.000 0.811 66 A HN 0.673 nan 8.150 nan 0.000 0.451 67 D N -1.301 119.067 120.400 -0.053 0.000 2.320 67 D HA -0.064 4.577 4.640 0.000 0.000 0.228 67 D C 2.290 178.570 176.300 -0.034 0.000 0.978 67 D CA 2.001 55.980 54.000 -0.035 0.000 0.905 67 D CB -0.631 40.154 40.800 -0.025 0.000 1.051 67 D HN 0.592 nan 8.370 nan 0.000 0.471 68 T N -0.854 113.678 114.554 -0.038 0.000 3.023 68 T HA -0.048 4.302 4.350 0.000 0.000 0.266 68 T C 0.963 175.647 174.700 -0.026 0.000 1.093 68 T CA 0.467 62.550 62.100 -0.027 0.000 1.129 68 T CB 0.128 68.980 68.868 -0.027 0.000 0.899 68 T HN -0.060 nan 8.240 nan 0.000 0.491 69 K N 0.389 120.751 120.400 -0.063 0.000 3.281 69 K HA -0.119 4.202 4.320 0.000 0.000 0.295 69 K C -0.205 176.357 176.600 -0.064 0.000 1.233 69 K CA 0.428 56.662 56.287 -0.089 0.000 0.866 69 K CB -2.608 29.878 32.500 -0.022 0.000 1.265 69 K HN 0.569 nan 8.250 nan 0.000 0.482 70 I N 0.430 120.975 120.570 -0.041 0.000 2.396 70 I HA 0.208 4.378 4.170 0.000 0.000 0.292 70 I C 0.595 176.750 176.117 0.062 0.000 0.999 70 I CA -0.674 60.683 61.300 0.095 0.000 1.310 70 I CB 0.526 38.554 38.000 0.046 0.000 1.404 70 I HN -0.040 nan 8.210 nan 0.000 0.496 71 W N 5.770 127.231 121.300 0.269 0.000 2.376 71 W HA 0.256 4.916 4.660 0.000 0.000 0.322 71 W C 0.345 176.990 176.519 0.211 0.000 1.160 71 W CA -0.118 57.342 57.345 0.192 0.000 1.218 71 W CB 0.704 30.229 29.460 0.108 0.000 1.205 71 W HN 0.509 nan 8.180 nan 0.000 0.559 72 N N 1.148 120.062 118.700 0.357 0.000 2.906 72 N HA 0.787 5.527 4.740 0.000 0.000 0.327 72 N C 0.559 176.200 175.510 0.219 0.000 1.344 72 N CA -0.012 53.177 53.050 0.232 0.000 0.823 72 N CB -0.094 38.470 38.487 0.129 0.000 1.351 72 N HN 0.697 nan 8.380 nan 0.000 0.604 73 G N -0.627 108.252 108.800 0.132 0.000 2.601 73 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 73 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 73 G C 0.661 175.597 174.900 0.059 0.000 1.289 73 G CA 0.585 45.735 45.100 0.083 0.000 0.920 73 G HN 0.672 nan 8.290 nan 0.000 0.571 74 M N -0.606 119.001 119.600 0.011 0.000 2.213 74 M HA -0.088 4.392 4.480 0.000 0.000 0.263 74 M C 2.761 179.044 176.300 -0.029 0.000 1.062 74 M CA 1.860 57.146 55.300 -0.023 0.000 1.105 74 M CB -0.480 32.089 32.600 -0.053 0.000 1.385 74 M HN 0.355 nan 8.290 nan 0.000 0.417 75 V N 0.192 120.106 119.914 -0.001 0.000 2.343 75 V HA -0.181 3.939 4.120 0.000 0.000 0.247 75 V C 2.575 178.585 176.094 -0.140 0.000 1.051 75 V CA 2.156 64.381 62.300 -0.125 0.000 1.036 75 V CB -1.537 30.212 31.823 -0.124 0.000 0.654 75 V HN 0.617 nan 8.190 nan 0.000 0.451 76 G N -0.363 108.482 108.800 0.076 0.000 2.422 76 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 76 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 76 G C 1.440 176.422 174.900 0.136 0.000 1.146 76 G CA 0.624 45.843 45.100 0.199 0.000 0.769 76 G HN 0.508 nan 8.290 nan 0.000 0.547 77 E N 0.535 120.776 120.200 0.069 0.000 2.085 77 E HA -0.100 4.251 4.350 0.000 0.000 0.194 77 E C 2.655 179.233 176.600 -0.037 0.000 0.994 77 E CA 0.703 57.124 56.400 0.036 0.000 0.801 77 E CB -0.319 29.379 29.700 -0.003 0.000 0.743 77 E HN 0.460 nan 8.360 nan 0.000 0.453 78 L N 0.412 121.564 121.223 -0.119 0.000 2.044 78 L HA -0.120 4.220 4.340 0.000 0.000 0.205 78 L C 2.647 179.372 176.870 -0.242 0.000 1.075 78 L CA 0.617 55.349 54.840 -0.180 0.000 0.747 78 L CB -0.576 41.341 42.059 -0.236 0.000 0.903 78 L HN -0.041 nan 8.230 nan 0.000 0.435 79 V N -0.933 118.756 119.914 -0.374 0.000 2.332 79 V HA -0.296 3.825 4.120 0.000 0.000 0.248 79 V C 1.729 177.488 176.094 -0.560 0.000 1.055 79 V CA 1.762 63.722 62.300 -0.567 0.000 1.038 79 V CB -0.656 30.640 31.823 -0.878 0.000 0.651 79 V HN 0.368 nan 8.190 nan 0.000 0.450 80 Y N 0.296 120.567 120.300 -0.048 0.000 2.470 80 Y HA 0.465 5.015 4.550 0.000 0.000 0.284 80 Y C 1.785 177.667 175.900 -0.031 0.000 1.188 80 Y CA -0.023 58.064 58.100 -0.022 0.000 1.269 80 Y CB -0.332 38.130 38.460 0.004 0.000 1.094 80 Y HN 0.304 nan 8.280 nan 0.000 0.518 81 G N 0.445 109.251 108.800 0.009 0.000 2.160 81 G HA2 -0.355 3.605 3.960 0.000 0.000 0.251 81 G HA3 -0.355 3.605 3.960 0.000 0.000 0.251 81 G C 1.186 176.091 174.900 0.008 0.000 1.008 81 G CA 0.593 45.691 45.100 -0.004 0.000 0.724 81 G HN 0.473 nan 8.290 nan 0.000 0.514 82 K N -0.414 120.000 120.400 0.023 0.000 2.379 82 K HA 0.511 4.832 4.320 0.000 0.000 0.194 82 K C 1.070 177.665 176.600 -0.009 0.000 1.031 82 K CA 0.935 57.233 56.287 0.018 0.000 1.037 82 K CB 0.556 33.082 32.500 0.042 0.000 0.824 82 K HN 0.727 nan 8.250 nan 0.000 0.516 83 A N 0.637 123.439 122.820 -0.031 0.000 2.539 83 A HA 0.312 4.633 4.320 0.000 0.000 0.296 83 A C -0.757 176.781 177.584 -0.077 0.000 1.073 83 A CA -0.750 51.257 52.037 -0.050 0.000 0.700 83 A CB 1.273 20.242 19.000 -0.052 0.000 1.296 83 A HN -0.040 nan 8.150 nan 0.000 0.405 84 D N 0.111 120.457 120.400 -0.090 0.000 2.346 84 D HA 0.209 4.849 4.640 0.000 0.000 0.206 84 D C 0.127 176.342 176.300 -0.141 0.000 1.001 84 D CA 1.147 55.075 54.000 -0.121 0.000 0.871 84 D CB 0.770 41.483 40.800 -0.144 0.000 0.943 84 D HN 0.500 nan 8.370 nan 0.000 0.518 85 I N -0.493 120.002 120.570 -0.125 0.000 2.842 85 I HA 0.416 4.586 4.170 0.000 0.000 0.296 85 I C -2.130 173.933 176.117 -0.090 0.000 1.538 85 I CA -0.786 60.442 61.300 -0.119 0.000 0.994 85 I CB 2.036 39.956 38.000 -0.133 0.000 1.372 85 I HN -0.201 nan 8.210 nan 0.000 0.478 86 A N 7.594 130.367 122.820 -0.078 0.000 2.318 86 A HA 0.821 5.141 4.320 0.000 0.000 0.317 86 A C -1.132 176.443 177.584 -0.015 0.000 1.159 86 A CA -0.407 51.598 52.037 -0.053 0.000 0.799 86 A CB 0.794 19.760 19.000 -0.056 0.000 1.194 86 A HN 0.552 nan 8.150 nan 0.000 0.479 87 I N 2.518 123.070 120.570 -0.030 0.000 2.495 87 I HA 0.607 4.777 4.170 0.000 0.000 0.277 87 I C 0.202 176.304 176.117 -0.025 0.000 1.045 87 I CA 0.120 61.398 61.300 -0.037 0.000 1.135 87 I CB 1.212 39.156 38.000 -0.093 0.000 1.241 87 I HN 0.838 nan 8.210 nan 0.000 0.469 88 A N 7.329 130.175 122.820 0.043 0.000 2.511 88 A HA 0.681 5.001 4.320 0.000 0.000 0.293 88 A C -2.814 174.735 177.584 -0.058 0.000 1.098 88 A CA -0.817 51.209 52.037 -0.019 0.000 0.643 88 A CB 1.078 20.021 19.000 -0.095 0.000 1.302 88 A HN 0.318 nan 8.150 nan 0.000 0.446 89 P HA 0.291 nan 4.420 nan 0.000 0.226 89 P C -0.831 176.002 177.300 -0.778 0.000 1.783 89 P CA 0.202 62.524 63.100 -1.296 0.000 0.980 89 P CB -0.419 30.148 31.700 -1.889 0.000 1.967 90 L N 2.147 123.244 121.223 -0.209 0.000 2.255 90 L HA 0.314 4.654 4.340 0.000 0.000 0.289 90 L C 0.096 177.058 176.870 0.153 0.000 1.046 90 L CA 0.087 54.989 54.840 0.104 0.000 0.816 90 L CB 0.673 42.884 42.059 0.254 0.000 1.197 90 L HN -0.041 nan 8.230 nan 0.000 0.427 91 T N 6.351 120.976 114.554 0.119 0.000 2.888 91 T HA 0.283 4.633 4.350 0.000 0.000 0.301 91 T C 0.555 175.142 174.700 -0.189 0.000 1.001 91 T CA 0.115 62.237 62.100 0.038 0.000 1.147 91 T CB -0.006 68.855 68.868 -0.011 0.000 0.931 91 T HN 0.406 nan 8.240 nan 0.000 0.541 92 I N 4.359 124.650 120.570 -0.466 0.000 2.452 92 I HA 0.231 4.402 4.170 0.000 0.000 0.287 92 I C 1.095 176.977 176.117 -0.393 0.000 1.079 92 I CA -0.021 60.747 61.300 -0.887 0.000 1.387 92 I CB 0.285 37.788 38.000 -0.828 0.000 1.404 92 I HN 0.719 nan 8.210 nan 0.000 0.522 93 T N 2.876 117.297 114.554 -0.222 0.000 2.896 93 T HA 0.316 4.666 4.350 0.000 0.000 0.297 93 T C 0.443 175.159 174.700 0.027 0.000 1.108 93 T CA -0.888 61.180 62.100 -0.053 0.000 1.004 93 T CB 1.746 70.630 68.868 0.027 0.000 1.159 93 T HN 0.368 nan 8.240 nan 0.000 0.499 94 L N 2.630 123.869 121.223 0.027 0.000 1.989 94 L HA -0.026 4.314 4.340 0.000 0.000 0.211 94 L C 2.714 179.643 176.870 0.098 0.000 1.071 94 L CA 2.695 57.564 54.840 0.049 0.000 0.749 94 L CB -1.011 41.063 42.059 0.026 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.261 117.731 119.914 0.130 0.000 2.392 95 V HA -0.244 3.877 4.120 0.000 0.000 0.249 95 V C 2.569 178.820 176.094 0.261 0.000 1.059 95 V CA 1.998 64.427 62.300 0.215 0.000 1.051 95 V CB -1.082 30.894 31.823 0.255 0.000 0.658 95 V HN 0.493 nan 8.190 nan 0.000 0.455 96 R N 0.341 120.975 120.500 0.224 0.000 2.075 96 R HA -0.058 4.282 4.340 0.000 0.000 0.226 96 R C 2.417 178.771 176.300 0.091 0.000 1.114 96 R CA 1.393 57.552 56.100 0.099 0.000 0.972 96 R CB -0.397 30.067 30.300 0.274 0.000 0.869 96 R HN 0.592 nan 8.270 nan 0.000 0.437 97 E N 1.509 121.853 120.200 0.240 0.000 2.209 97 E HA -0.197 4.153 4.350 0.000 0.000 0.196 97 E C 1.182 177.818 176.600 0.059 0.000 0.993 97 E CA 1.411 57.937 56.400 0.210 0.000 0.819 97 E CB 0.064 29.875 29.700 0.185 0.000 0.745 97 E HN 0.347 nan 8.360 nan 0.000 0.477 98 E N -0.830 119.397 120.200 0.045 0.000 2.347 98 E HA -0.080 4.271 4.350 0.000 0.000 0.196 98 E C 1.696 178.274 176.600 -0.037 0.000 1.008 98 E CA 1.117 57.531 56.400 0.022 0.000 0.852 98 E CB 0.339 30.078 29.700 0.065 0.000 0.783 98 E HN 0.389 nan 8.360 nan 0.000 0.505 99 V N -1.642 118.195 119.914 -0.128 0.000 3.612 99 V HA 0.281 4.401 4.120 0.000 0.000 0.268 99 V C 0.704 176.606 176.094 -0.320 0.000 1.365 99 V CA -0.320 61.833 62.300 -0.245 0.000 1.044 99 V CB -0.272 31.296 31.823 -0.426 0.000 0.820 99 V HN 0.117 nan 8.190 nan 0.000 0.444 100 I N -2.828 117.544 120.570 -0.329 0.000 3.174 100 I HA 0.738 4.908 4.170 0.000 0.000 0.313 100 I C -1.582 174.334 176.117 -0.336 0.000 1.155 100 I CA -0.831 60.240 61.300 -0.382 0.000 0.977 100 I CB 2.144 39.814 38.000 -0.551 0.000 1.248 100 I HN -0.188 nan 8.210 nan 0.000 0.453 101 D N 1.674 121.881 120.400 -0.321 0.000 2.193 101 D HA 0.612 5.252 4.640 0.000 0.000 0.249 101 D C -1.341 174.788 176.300 -0.285 0.000 1.034 101 D CA 0.361 54.243 54.000 -0.197 0.000 0.902 101 D CB 1.740 42.472 40.800 -0.114 0.000 1.182 101 D HN 0.296 nan 8.370 nan 0.000 0.436 102 F N 0.281 120.217 119.950 -0.023 0.000 2.556 102 F HA 0.251 4.778 4.527 0.000 0.000 0.314 102 F C 0.768 176.580 175.800 0.019 0.000 1.106 102 F CA -0.850 57.151 58.000 0.002 0.000 0.911 102 F CB 1.593 40.593 39.000 -0.001 0.000 1.190 102 F HN 0.160 nan 8.300 nan 0.000 0.448 103 S N 1.664 117.533 115.700 0.282 0.000 2.655 103 S HA 0.540 5.011 4.470 0.000 0.000 0.265 103 S C -0.189 174.504 174.600 0.156 0.000 1.240 103 S CA -0.858 57.449 58.200 0.179 0.000 0.986 103 S CB 0.846 64.151 63.200 0.174 0.000 0.985 103 S HN 0.441 nan 8.310 nan 0.000 0.562 104 K N 2.053 122.515 120.400 0.104 0.000 2.380 104 K HA 0.304 4.624 4.320 0.000 0.000 0.267 104 K C -2.284 174.360 176.600 0.074 0.000 0.990 104 K CA -1.534 54.787 56.287 0.058 0.000 0.946 104 K CB -0.087 32.437 32.500 0.041 0.000 0.937 104 K HN 0.504 nan 8.250 nan 0.000 0.491 105 P HA -0.066 nan 4.420 nan 0.000 0.266 105 P C -0.246 177.065 177.300 0.019 0.000 1.195 105 P CA 0.268 63.321 63.100 -0.079 0.000 0.768 105 P CB 0.252 31.840 31.700 -0.186 0.000 0.838 106 F N 0.647 120.638 119.950 0.067 0.000 2.704 106 F HA 0.547 5.074 4.527 0.000 0.000 0.304 106 F C 0.441 176.304 175.800 0.104 0.000 1.094 106 F CA -0.556 57.507 58.000 0.104 0.000 1.275 106 F CB 0.312 39.414 39.000 0.169 0.000 1.073 106 F HN 0.127 nan 8.300 nan 0.000 0.586 107 M N 1.557 120.941 119.600 -0.361 0.000 2.373 107 M HA 0.416 4.896 4.480 0.000 0.000 0.290 107 M C -1.410 174.606 176.300 -0.474 0.000 1.143 107 M CA -0.520 54.596 55.300 -0.306 0.000 0.949 107 M CB 1.996 34.453 32.600 -0.238 0.000 1.756 107 M HN 0.118 nan 8.290 nan 0.000 0.494 108 S N 5.307 120.787 115.700 -0.367 0.000 2.608 108 S HA 0.946 5.416 4.470 0.000 0.000 0.291 108 S C -0.802 173.544 174.600 -0.423 0.000 1.146 108 S CA -0.702 57.269 58.200 -0.381 0.000 1.043 108 S CB 1.872 64.927 63.200 -0.242 0.000 1.037 108 S HN 0.857 nan 8.310 nan 0.000 0.520 109 L N -1.835 119.132 121.223 -0.426 0.000 2.892 109 L HA 0.994 5.335 4.340 0.000 0.000 0.269 109 L C -0.587 176.108 176.870 -0.292 0.000 1.058 109 L CA -0.545 54.081 54.840 -0.356 0.000 0.923 109 L CB 0.956 42.740 42.059 -0.459 0.000 1.518 109 L HN 1.048 nan 8.230 nan 0.000 0.402 110 G N 0.355 109.016 108.800 -0.231 0.000 2.696 110 G HA2 0.618 4.578 3.960 0.000 0.000 0.295 110 G HA3 0.618 4.578 3.960 0.000 0.000 0.295 110 G C -1.061 173.699 174.900 -0.234 0.000 1.398 110 G CA -0.797 44.159 45.100 -0.240 0.000 0.920 110 G HN 0.668 nan 8.290 nan 0.000 0.492 111 I N 1.634 122.004 120.570 -0.333 0.000 2.752 111 I HA 0.273 4.443 4.170 0.000 0.000 0.287 111 I C 0.965 176.959 176.117 -0.205 0.000 1.188 111 I CA 0.608 61.718 61.300 -0.317 0.000 1.427 111 I CB 0.997 38.659 38.000 -0.564 0.000 1.365 111 I HN 0.620 nan 8.210 nan 0.000 0.585 112 S N 6.110 121.736 115.700 -0.123 0.000 2.720 112 S HA 0.707 5.177 4.470 0.000 0.000 0.287 112 S C -0.787 173.787 174.600 -0.044 0.000 1.168 112 S CA -0.981 57.181 58.200 -0.064 0.000 0.832 112 S CB 1.729 64.910 63.200 -0.033 0.000 1.166 112 S HN 0.394 nan 8.310 nan 0.000 0.493 113 I N 1.484 122.043 120.570 -0.019 0.000 2.378 113 I HA 0.404 4.574 4.170 0.000 0.000 0.291 113 I C -0.421 175.705 176.117 0.015 0.000 0.992 113 I CA -0.476 60.814 61.300 -0.018 0.000 1.154 113 I CB 1.745 39.730 38.000 -0.025 0.000 1.315 113 I HN 0.637 nan 8.210 nan 0.000 0.448 114 M N 8.616 128.241 119.600 0.041 0.000 2.268 114 M HA 0.637 5.117 4.480 0.000 0.000 0.344 114 M C -1.132 175.219 176.300 0.085 0.000 1.106 114 M CA -0.488 54.868 55.300 0.093 0.000 1.010 114 M CB 1.348 34.055 32.600 0.178 0.000 1.649 114 M HN 0.633 nan 8.290 nan 0.000 0.443 115 I N 1.086 121.698 120.570 0.070 0.000 3.002 115 I HA 0.650 4.820 4.170 0.000 0.000 0.310 115 I C -1.122 175.036 176.117 0.068 0.000 1.087 115 I CA -1.223 60.112 61.300 0.060 0.000 1.017 115 I CB 1.857 39.877 38.000 0.033 0.000 1.226 115 I HN 0.600 nan 8.210 nan 0.000 0.443 116 K N 3.020 123.461 120.400 0.068 0.000 2.322 116 K HA 0.259 4.579 4.320 0.000 0.000 0.283 116 K C -0.489 176.138 176.600 0.046 0.000 1.042 116 K CA -0.030 56.294 56.287 0.062 0.000 0.958 116 K CB 0.708 33.247 32.500 0.066 0.000 0.984 116 K HN 0.575 nan 8.250 nan 0.000 0.473 117 K N 2.505 122.929 120.400 0.040 0.000 2.511 117 K HA 0.038 4.358 4.320 0.000 0.000 0.280 117 K C 0.753 177.370 176.600 0.028 0.000 1.008 117 K CA 1.333 57.639 56.287 0.032 0.000 1.050 117 K CB 0.118 32.635 32.500 0.028 0.000 0.889 117 K HN 0.933 nan 8.250 nan 0.000 0.484 118 G N 2.178 110.993 108.800 0.024 0.000 2.213 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 118 G C 0.237 175.149 174.900 0.019 0.000 0.992 118 G CA -0.044 45.068 45.100 0.020 0.000 0.632 118 G HN 0.586 nan 8.290 nan 0.000 0.511 119 T N 4.097 118.665 114.554 0.023 0.000 2.902 119 T HA 0.430 4.781 4.350 0.000 0.000 0.301 119 T C -1.529 173.178 174.700 0.012 0.000 1.012 119 T CA 0.442 62.555 62.100 0.021 0.000 1.151 119 T CB 1.489 70.372 68.868 0.025 0.000 0.946 119 T HN 0.253 nan 8.240 nan 0.000 0.542 120 P HA 0.311 nan 4.420 nan 0.000 0.230 120 P C -0.968 176.329 177.300 -0.005 0.000 1.791 120 P CA -0.088 63.014 63.100 0.003 0.000 1.020 120 P CB -0.228 31.474 31.700 0.003 0.000 1.977 121 I N 1.429 121.995 120.570 -0.007 0.000 2.571 121 I HA 0.214 4.384 4.170 0.000 0.000 0.289 121 I C 0.851 176.959 176.117 -0.015 0.000 1.115 121 I CA -0.525 60.764 61.300 -0.019 0.000 1.045 121 I CB 2.511 40.492 38.000 -0.032 0.000 1.238 121 I HN 0.090 nan 8.210 nan 0.000 0.424 122 E N 2.712 122.902 120.200 -0.017 0.000 2.485 122 E HA 0.139 4.489 4.350 0.000 0.000 0.213 122 E C 0.079 176.674 176.600 -0.009 0.000 0.923 122 E CA 0.122 56.516 56.400 -0.009 0.000 1.054 122 E CB 1.173 30.869 29.700 -0.006 0.000 1.077 122 E HN 0.709 nan 8.360 nan 0.000 0.509 123 S N -1.267 114.422 115.700 -0.018 0.000 2.643 123 S HA 0.573 5.044 4.470 0.000 0.000 0.270 123 S C 0.627 175.215 174.600 -0.020 0.000 1.166 123 S CA -0.337 57.859 58.200 -0.007 0.000 0.815 123 S CB 1.215 64.416 63.200 0.002 0.000 1.139 123 S HN -0.031 nan 8.310 nan 0.000 0.472 124 A N 0.561 123.398 122.820 0.028 0.000 1.972 124 A HA -0.003 4.317 4.320 0.000 0.000 0.219 124 A C 1.956 179.537 177.584 -0.005 0.000 1.169 124 A CA 1.498 53.562 52.037 0.046 0.000 0.635 124 A CB -0.972 18.192 19.000 0.272 0.000 0.810 124 A HN 0.825 nan 8.150 nan 0.000 0.446 125 E N 0.279 120.477 120.200 -0.004 0.000 2.058 125 E HA -0.217 4.133 4.350 0.000 0.000 0.194 125 E C 1.490 178.066 176.600 -0.040 0.000 0.997 125 E CA 1.601 57.984 56.400 -0.027 0.000 0.801 125 E CB -0.290 29.392 29.700 -0.028 0.000 0.746 125 E HN 0.557 nan 8.360 nan 0.000 0.450 126 D N 0.610 120.984 120.400 -0.045 0.000 2.123 126 D HA -0.154 4.486 4.640 0.000 0.000 0.196 126 D C 2.197 178.450 176.300 -0.079 0.000 0.992 126 D CA 0.686 54.656 54.000 -0.050 0.000 0.833 126 D CB -0.384 40.389 40.800 -0.044 0.000 0.954 126 D HN 0.175 nan 8.370 nan 0.000 0.455 127 L N 0.932 122.068 121.223 -0.145 0.000 2.046 127 L HA -0.176 4.164 4.340 0.000 0.000 0.208 127 L C 2.497 179.270 176.870 -0.162 0.000 1.077 127 L CA 1.479 56.157 54.840 -0.269 0.000 0.747 127 L CB -0.522 41.145 42.059 -0.653 0.000 0.896 127 L HN 0.094 nan 8.230 nan 0.000 0.432 128 S N -0.834 114.807 115.700 -0.099 0.000 2.481 128 S HA -0.126 4.344 4.470 0.000 0.000 0.231 128 S C 1.569 176.171 174.600 0.003 0.000 0.996 128 S CA 0.589 58.796 58.200 0.013 0.000 0.942 128 S CB -0.214 63.013 63.200 0.045 0.000 0.768 128 S HN 0.391 nan 8.310 nan 0.000 0.520 129 K N 1.068 121.456 120.400 -0.019 0.000 2.446 129 K HA 0.190 4.511 4.320 0.000 0.000 0.203 129 K C 0.058 176.644 176.600 -0.023 0.000 1.027 129 K CA -0.116 56.160 56.287 -0.017 0.000 1.166 129 K CB 0.232 32.721 32.500 -0.018 0.000 0.869 129 K HN 0.682 nan 8.250 nan 0.000 0.504 130 Q N -1.848 117.933 119.800 -0.032 0.000 2.626 130 Q HA 0.277 4.617 4.340 0.000 0.000 0.300 130 Q C 0.179 176.135 176.000 -0.073 0.000 0.988 130 Q CA -0.904 54.876 55.803 -0.038 0.000 0.761 130 Q CB 1.066 29.789 28.738 -0.026 0.000 1.494 130 Q HN -0.026 nan 8.270 nan 0.000 0.439 131 T N -4.407 110.103 114.554 -0.074 0.000 3.087 131 T HA 0.184 4.535 4.350 0.000 0.000 0.283 131 T C 0.898 175.557 174.700 -0.068 0.000 0.956 131 T CA 0.438 62.466 62.100 -0.121 0.000 0.894 131 T CB 0.167 68.977 68.868 -0.096 0.000 1.160 131 T HN 0.528 nan 8.240 nan 0.000 0.532 132 E N 1.894 122.076 120.200 -0.029 0.000 2.106 132 E HA 0.137 4.487 4.350 0.000 0.000 0.192 132 E C 0.223 176.833 176.600 0.017 0.000 0.984 132 E CA 0.713 57.111 56.400 -0.003 0.000 0.806 132 E CB -0.258 29.444 29.700 0.002 0.000 0.750 132 E HN 0.710 nan 8.360 nan 0.000 0.458 133 I N 1.440 122.025 120.570 0.024 0.000 2.312 133 I HA 0.350 4.520 4.170 0.000 0.000 0.290 133 I C 0.034 176.209 176.117 0.097 0.000 1.008 133 I CA -0.870 60.470 61.300 0.066 0.000 1.226 133 I CB 1.386 39.422 38.000 0.061 0.000 1.371 133 I HN 0.055 nan 8.210 nan 0.000 0.468 134 A N 7.005 129.897 122.820 0.120 0.000 2.313 134 A HA 0.698 5.018 4.320 0.000 0.000 0.261 134 A C -0.884 176.755 177.584 0.092 0.000 1.090 134 A CA 0.051 52.160 52.037 0.121 0.000 0.807 134 A CB 0.435 19.581 19.000 0.243 0.000 1.055 134 A HN 0.726 nan 8.150 nan 0.000 0.492 135 Y N -2.575 117.752 120.300 0.046 0.000 2.558 135 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 135 Y C -0.093 175.768 175.900 -0.064 0.000 1.125 135 Y CA -0.507 57.441 58.100 -0.252 0.000 1.039 135 Y CB 0.604 38.949 38.460 -0.192 0.000 1.331 135 Y HN 1.163 nan 8.280 nan 0.000 0.456 136 G N 0.113 108.972 108.800 0.099 0.000 2.706 136 G HA2 0.667 4.627 3.960 0.000 0.000 0.307 136 G HA3 0.667 4.627 3.960 0.000 0.000 0.307 136 G C -1.237 173.867 174.900 0.342 0.000 1.307 136 G CA -0.380 44.794 45.100 0.123 0.000 0.790 136 G HN 1.246 nan 8.290 nan 0.000 0.503 137 T N -2.682 112.180 114.554 0.513 0.000 2.716 137 T HA 0.693 5.043 4.350 0.000 0.000 0.286 137 T C -0.760 174.339 174.700 0.665 0.000 1.052 137 T CA -0.618 61.786 62.100 0.507 0.000 1.024 137 T CB 1.483 70.607 68.868 0.427 0.000 1.349 137 T HN 0.960 nan 8.240 nan 0.000 0.525 138 L N 1.187 122.694 121.223 0.473 0.000 2.418 138 L HA 0.481 4.821 4.340 0.000 0.000 0.265 138 L C -0.210 176.825 176.870 0.274 0.000 1.143 138 L CA -0.034 55.048 54.840 0.404 0.000 0.809 138 L CB 0.318 42.571 42.059 0.324 0.000 1.124 138 L HN 0.641 nan 8.230 nan 0.000 0.456 139 D N 1.585 122.114 120.400 0.215 0.000 2.329 139 D HA 0.184 4.824 4.640 0.000 0.000 0.246 139 D C 0.304 176.670 176.300 0.110 0.000 1.111 139 D CA 0.437 54.495 54.000 0.097 0.000 0.941 139 D CB 1.297 42.147 40.800 0.082 0.000 1.169 139 D HN 0.708 nan 8.370 nan 0.000 0.441 140 S N -0.636 115.100 115.700 0.059 0.000 3.581 140 S HA -0.118 4.352 4.470 0.000 0.000 0.354 140 S C 0.412 175.095 174.600 0.138 0.000 1.059 140 S CA 0.673 58.926 58.200 0.089 0.000 1.060 140 S CB -1.328 61.938 63.200 0.110 0.000 0.908 140 S HN 0.746 nan 8.310 nan 0.000 0.475 141 G N 0.540 109.399 108.800 0.098 0.000 3.015 141 G HA2 0.652 4.612 3.960 0.000 0.000 0.281 141 G HA3 0.652 4.612 3.960 0.000 0.000 0.281 141 G C 0.596 175.516 174.900 0.033 0.000 1.386 141 G CA -0.010 45.128 45.100 0.064 0.000 0.959 141 G HN 0.653 nan 8.290 nan 0.000 0.522 142 S N -1.268 114.426 115.700 -0.011 0.000 2.428 142 S HA -0.089 4.381 4.470 0.000 0.000 0.230 142 S C 2.007 176.612 174.600 0.008 0.000 1.014 142 S CA 2.018 60.215 58.200 -0.004 0.000 0.957 142 S CB -0.416 62.762 63.200 -0.037 0.000 0.784 142 S HN 0.449 nan 8.310 nan 0.000 0.499 143 T N 2.240 116.798 114.554 0.007 0.000 2.737 143 T HA -0.023 4.327 4.350 0.000 0.000 0.265 143 T C 1.758 176.610 174.700 0.253 0.000 1.038 143 T CA 1.539 63.684 62.100 0.074 0.000 1.144 143 T CB -0.287 68.620 68.868 0.064 0.000 0.866 143 T HN 0.514 nan 8.240 nan 0.000 0.434 144 K N 0.722 121.247 120.400 0.207 0.000 2.057 144 K HA -0.168 4.152 4.320 0.000 0.000 0.207 144 K C 2.357 178.970 176.600 0.022 0.000 1.049 144 K CA 1.541 57.958 56.287 0.218 0.000 0.931 144 K CB -0.061 32.492 32.500 0.088 0.000 0.714 144 K HN 0.187 nan 8.250 nan 0.000 0.440 145 E N 0.164 120.346 120.200 -0.029 0.000 2.153 145 E HA -0.200 4.150 4.350 0.000 0.000 0.194 145 E C 1.641 178.143 176.600 -0.163 0.000 0.988 145 E CA 1.157 57.479 56.400 -0.131 0.000 0.811 145 E CB -0.356 29.307 29.700 -0.061 0.000 0.746 145 E HN 0.368 nan 8.360 nan 0.000 0.466 146 F N -0.261 119.552 119.950 -0.229 0.000 2.095 146 F HA -0.174 4.353 4.527 0.000 0.000 0.298 146 F C 1.591 177.126 175.800 -0.443 0.000 1.104 146 F CA 1.658 59.440 58.000 -0.363 0.000 1.232 146 F CB -0.384 38.320 39.000 -0.492 0.000 0.987 146 F HN 0.060 nan 8.300 nan 0.000 0.475 147 F N 0.443 120.302 119.950 -0.152 0.000 2.206 147 F HA -0.020 4.507 4.527 0.000 0.000 0.298 147 F C 2.693 178.119 175.800 -0.623 0.000 1.090 147 F CA 1.557 59.444 58.000 -0.190 0.000 1.323 147 F CB -0.846 38.312 39.000 0.265 0.000 1.028 147 F HN -0.128 nan 8.300 nan 0.000 0.492 148 R N 0.358 120.271 120.500 -0.979 0.000 2.105 148 R HA -0.131 4.209 4.340 0.000 0.000 0.239 148 R C 1.894 177.768 176.300 -0.711 0.000 1.135 148 R CA 1.266 56.436 56.100 -1.550 0.000 0.967 148 R CB 0.024 29.602 30.300 -1.204 0.000 0.861 148 R HN 0.049 nan 8.270 nan 0.000 0.442 149 R N 0.096 120.299 120.500 -0.494 0.000 2.280 149 R HA 0.128 4.468 4.340 0.000 0.000 0.195 149 R C 0.704 176.819 176.300 -0.308 0.000 0.935 149 R CA 0.113 56.015 56.100 -0.330 0.000 1.033 149 R CB -0.159 29.982 30.300 -0.266 0.000 0.964 149 R HN 0.031 nan 8.270 nan 0.000 0.489 150 S N 1.237 116.690 115.700 -0.412 0.000 2.549 150 S HA 0.041 4.511 4.470 0.000 0.000 0.286 150 S C 0.856 175.389 174.600 -0.112 0.000 1.314 150 S CA 0.110 58.111 58.200 -0.331 0.000 1.062 150 S CB 0.663 63.620 63.200 -0.405 0.000 0.865 150 S HN 0.153 nan 8.310 nan 0.000 0.498 151 K N 3.534 123.890 120.400 -0.072 0.000 2.358 151 K HA 0.281 4.601 4.320 0.000 0.000 0.197 151 K C -0.147 176.453 176.600 0.001 0.000 1.025 151 K CA 0.022 56.296 56.287 -0.021 0.000 1.104 151 K CB 0.214 32.697 32.500 -0.028 0.000 0.855 151 K HN 0.603 nan 8.250 nan 0.000 0.531 152 I N 1.592 122.171 120.570 0.015 0.000 2.471 152 I HA -0.021 4.150 4.170 0.000 0.000 0.286 152 I C 1.629 177.723 176.117 -0.038 0.000 1.079 152 I CA -0.341 60.949 61.300 -0.017 0.000 1.398 152 I CB 1.290 39.288 38.000 -0.004 0.000 1.403 152 I HN 0.114 nan 8.210 nan 0.000 0.530 153 A N 6.451 129.236 122.820 -0.058 0.000 1.882 153 A HA -0.241 4.079 4.320 0.000 0.000 0.220 153 A C 2.275 179.841 177.584 -0.030 0.000 1.253 153 A CA 2.610 54.627 52.037 -0.033 0.000 0.664 153 A CB -0.967 18.006 19.000 -0.045 0.000 0.838 153 A HN 0.672 nan 8.150 nan 0.000 0.460 154 V N -1.201 118.622 119.914 -0.152 0.000 2.332 154 V HA -0.212 3.909 4.120 0.000 0.000 0.248 154 V C 2.280 178.415 176.094 0.068 0.000 1.055 154 V CA 2.608 64.834 62.300 -0.124 0.000 1.038 154 V CB -0.749 30.903 31.823 -0.286 0.000 0.651 154 V HN 0.501 nan 8.190 nan 0.000 0.450 155 F N 0.889 120.962 119.950 0.203 0.000 2.206 155 F HA 0.014 4.541 4.527 0.000 0.000 0.298 155 F C 2.196 178.217 175.800 0.368 0.000 1.090 155 F CA 1.486 59.693 58.000 0.345 0.000 1.323 155 F CB -1.230 37.843 39.000 0.121 0.000 1.028 155 F HN 0.357 nan 8.300 nan 0.000 0.492 156 D N 0.263 120.883 120.400 0.368 0.000 2.144 156 D HA -0.195 4.445 4.640 0.000 0.000 0.199 156 D C 2.247 178.756 176.300 0.347 0.000 0.984 156 D CA 1.287 55.483 54.000 0.326 0.000 0.834 156 D CB -0.043 40.870 40.800 0.188 0.000 0.955 156 D HN 0.156 nan 8.370 nan 0.000 0.465 157 K N -0.544 120.019 120.400 0.271 0.000 2.057 157 K HA -0.131 4.189 4.320 0.000 0.000 0.206 157 K C 2.151 178.941 176.600 0.315 0.000 1.050 157 K CA 1.080 57.506 56.287 0.232 0.000 0.935 157 K CB -0.058 32.536 32.500 0.156 0.000 0.715 157 K HN 0.210 nan 8.250 nan 0.000 0.439 158 M N -0.345 119.502 119.600 0.413 0.000 2.117 158 M HA -0.202 4.279 4.480 0.000 0.000 0.262 158 M C 2.060 178.644 176.300 0.472 0.000 1.065 158 M CA 1.578 57.179 55.300 0.502 0.000 1.114 158 M CB -0.434 32.456 32.600 0.483 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.079 122.569 121.300 0.318 0.000 2.358 159 W HA -0.185 4.475 4.660 0.000 0.000 0.303 159 W C 1.649 178.271 176.519 0.170 0.000 1.208 159 W CA 1.761 59.257 57.345 0.252 0.000 1.274 159 W CB -0.364 29.271 29.460 0.293 0.000 1.138 159 W HN 0.160 nan 8.180 nan 0.000 0.515 160 T N 0.444 115.054 114.554 0.093 0.000 2.759 160 T HA -0.314 4.036 4.350 0.000 0.000 0.269 160 T C 1.298 175.920 174.700 -0.130 0.000 1.042 160 T CA 2.065 64.125 62.100 -0.067 0.000 1.140 160 T CB -0.807 68.112 68.868 0.085 0.000 0.864 160 T HN 0.409 nan 8.240 nan 0.000 0.455 161 Y N 1.375 121.604 120.300 -0.118 0.000 2.176 161 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 161 Y C 2.284 178.005 175.900 -0.298 0.000 1.122 161 Y CA 1.020 59.016 58.100 -0.174 0.000 1.128 161 Y CB -0.515 37.866 38.460 -0.133 0.000 1.005 161 Y HN 0.059 nan 8.280 nan 0.000 0.509 162 M N 1.086 120.208 119.600 -0.798 0.000 2.080 162 M HA -0.244 4.236 4.480 0.000 0.000 0.260 162 M C 2.348 178.182 176.300 -0.777 0.000 1.068 162 M CA 2.395 57.114 55.300 -0.968 0.000 1.109 162 M CB -0.515 31.825 32.600 -0.435 0.000 1.342 162 M HN 0.383 nan 8.290 nan 0.000 0.405 163 R N -0.677 119.377 120.500 -0.744 0.000 2.200 163 R HA -0.054 4.286 4.340 0.000 0.000 0.234 163 R C 1.209 177.293 176.300 -0.361 0.000 1.127 163 R CA 1.698 57.430 56.100 -0.612 0.000 0.989 163 R CB -0.449 29.206 30.300 -1.074 0.000 0.869 163 R HN 0.183 nan 8.270 nan 0.000 0.459 164 S N -0.035 115.417 115.700 -0.412 0.000 2.540 164 S HA 0.329 4.799 4.470 0.000 0.000 0.222 164 S C 0.411 174.833 174.600 -0.297 0.000 1.008 164 S CA -0.084 57.949 58.200 -0.278 0.000 0.939 164 S CB 0.995 64.070 63.200 -0.208 0.000 0.865 164 S HN 0.521 nan 8.310 nan 0.000 0.499 165 A N 2.217 124.740 122.820 -0.494 0.000 2.540 165 A HA 0.313 4.633 4.320 0.000 0.000 0.239 165 A C 0.023 177.456 177.584 -0.253 0.000 1.061 165 A CA 0.313 52.083 52.037 -0.445 0.000 0.758 165 A CB 0.122 18.660 19.000 -0.770 0.000 0.991 165 A HN 0.447 nan 8.150 nan 0.000 0.502 166 E N 2.281 122.391 120.200 -0.150 0.000 2.246 166 E HA 0.456 4.807 4.350 0.000 0.000 0.266 166 E C -2.492 174.067 176.600 -0.067 0.000 0.880 166 E CA -1.595 54.747 56.400 -0.097 0.000 0.762 166 E CB 0.915 30.574 29.700 -0.068 0.000 1.180 166 E HN 0.632 nan 8.360 nan 0.000 0.416 167 P HA 0.025 nan 4.420 nan 0.000 0.271 167 P C -0.310 176.926 177.300 -0.106 0.000 1.244 167 P CA -0.551 62.507 63.100 -0.071 0.000 0.793 167 P CB 0.549 32.212 31.700 -0.062 0.000 0.984 168 S N -0.228 115.420 115.700 -0.088 0.000 2.552 168 S HA 0.043 4.513 4.470 0.000 0.000 0.289 168 S C 0.992 175.491 174.600 -0.169 0.000 1.304 168 S CA -0.292 57.844 58.200 -0.107 0.000 1.063 168 S CB -0.097 63.115 63.200 0.019 0.000 0.848 168 S HN 0.337 nan 8.310 nan 0.000 0.499 169 V N 3.155 122.851 119.914 -0.363 0.000 3.647 169 V HA 0.454 4.575 4.120 0.000 0.000 0.279 169 V C -0.036 175.935 176.094 -0.206 0.000 1.314 169 V CA -0.215 61.923 62.300 -0.270 0.000 1.125 169 V CB -1.118 30.495 31.823 -0.349 0.000 0.907 169 V HN 0.596 nan 8.190 nan 0.000 0.434 170 F N 1.578 121.584 119.950 0.094 0.000 2.379 170 F HA 0.738 5.265 4.527 0.000 0.000 0.332 170 F C 0.287 176.152 175.800 0.107 0.000 1.096 170 F CA -0.928 57.160 58.000 0.148 0.000 1.105 170 F CB 1.655 40.729 39.000 0.122 0.000 1.189 170 F HN 0.034 nan 8.300 nan 0.000 0.515 171 V N 0.591 120.714 119.914 0.348 0.000 2.960 171 V HA 0.597 4.717 4.120 0.000 0.000 0.315 171 V C 0.460 176.670 176.094 0.192 0.000 1.087 171 V CA -1.103 61.306 62.300 0.182 0.000 0.982 171 V CB 1.954 33.817 31.823 0.067 0.000 1.039 171 V HN 0.852 nan 8.190 nan 0.000 0.437 172 R N 0.917 121.492 120.500 0.125 0.000 2.210 172 R HA 0.241 4.581 4.340 0.000 0.000 0.203 172 R C 0.556 176.935 176.300 0.132 0.000 1.010 172 R CA 0.855 57.028 56.100 0.121 0.000 1.008 172 R CB -0.086 30.262 30.300 0.079 0.000 0.923 172 R HN 0.933 nan 8.270 nan 0.000 0.469 173 T N -3.917 110.711 114.554 0.123 0.000 2.883 173 T HA 0.264 4.614 4.350 0.000 0.000 0.301 173 T C 0.537 175.326 174.700 0.147 0.000 1.158 173 T CA -0.687 61.495 62.100 0.137 0.000 1.007 173 T CB 2.040 70.960 68.868 0.086 0.000 1.186 173 T HN -0.065 nan 8.240 nan 0.000 0.499 174 T N 1.459 116.136 114.554 0.205 0.000 2.720 174 T HA -0.072 4.278 4.350 0.000 0.000 0.268 174 T C 2.398 177.162 174.700 0.108 0.000 1.037 174 T CA 1.788 64.031 62.100 0.239 0.000 1.144 174 T CB -0.813 68.229 68.868 0.289 0.000 0.864 174 T HN 0.876 nan 8.240 nan 0.000 0.444 175 A N 1.362 124.236 122.820 0.089 0.000 1.908 175 A HA -0.200 4.120 4.320 0.000 0.000 0.218 175 A C 2.227 179.803 177.584 -0.012 0.000 1.181 175 A CA 1.998 54.064 52.037 0.048 0.000 0.627 175 A CB -0.635 18.394 19.000 0.048 0.000 0.818 175 A HN 0.613 nan 8.150 nan 0.000 0.445 176 E N -0.699 119.483 120.200 -0.030 0.000 2.106 176 E HA -0.117 4.233 4.350 0.000 0.000 0.192 176 E C 2.071 178.562 176.600 -0.183 0.000 0.984 176 E CA 0.946 57.300 56.400 -0.077 0.000 0.806 176 E CB -0.361 29.311 29.700 -0.047 0.000 0.750 176 E HN 0.547 nan 8.360 nan 0.000 0.458 177 G N 0.455 109.063 108.800 -0.321 0.000 2.402 177 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 177 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 177 G C 1.644 176.314 174.900 -0.384 0.000 1.162 177 G CA 0.783 45.447 45.100 -0.727 0.000 0.777 177 G HN 0.206 nan 8.290 nan 0.000 0.539 178 V N 1.550 121.359 119.914 -0.175 0.000 2.343 178 V HA -0.129 3.991 4.120 0.000 0.000 0.247 178 V C 3.308 179.398 176.094 -0.007 0.000 1.051 178 V CA 2.007 64.302 62.300 -0.008 0.000 1.036 178 V CB -0.802 31.049 31.823 0.046 0.000 0.654 178 V HN 0.460 nan 8.190 nan 0.000 0.451 179 A N -0.166 122.629 122.820 -0.041 0.000 1.930 179 A HA -0.229 4.092 4.320 0.000 0.000 0.217 179 A C 2.388 179.941 177.584 -0.053 0.000 1.175 179 A CA 1.910 53.925 52.037 -0.036 0.000 0.627 179 A CB -0.523 18.451 19.000 -0.043 0.000 0.815 179 A HN 0.487 nan 8.150 nan 0.000 0.443 180 R N -0.507 119.926 120.500 -0.112 0.000 2.092 180 R HA -0.065 4.275 4.340 0.000 0.000 0.231 180 R C 1.891 178.195 176.300 0.006 0.000 1.119 180 R CA 1.551 57.540 56.100 -0.185 0.000 0.970 180 R CB -0.326 29.662 30.300 -0.521 0.000 0.864 180 R HN 0.302 nan 8.270 nan 0.000 0.440 181 V N 0.908 120.917 119.914 0.158 0.000 2.261 181 V HA -0.226 3.894 4.120 0.000 0.000 0.246 181 V C 2.295 178.464 176.094 0.126 0.000 1.047 181 V CA 1.936 64.384 62.300 0.246 0.000 1.015 181 V CB -0.481 31.476 31.823 0.224 0.000 0.642 181 V HN 0.371 nan 8.190 nan 0.000 0.446 182 R N 0.019 120.564 120.500 0.074 0.000 2.152 182 R HA -0.120 4.220 4.340 0.000 0.000 0.232 182 R C 2.045 178.366 176.300 0.034 0.000 1.117 182 R CA 1.162 57.291 56.100 0.047 0.000 0.981 182 R CB -0.173 30.144 30.300 0.030 0.000 0.870 182 R HN 0.511 nan 8.270 nan 0.000 0.451 183 K N -0.722 119.691 120.400 0.023 0.000 2.353 183 K HA 0.154 4.475 4.320 0.000 0.000 0.195 183 K C 1.014 177.624 176.600 0.017 0.000 1.031 183 K CA 0.106 56.399 56.287 0.010 0.000 1.079 183 K CB 0.874 33.366 32.500 -0.013 0.000 0.857 183 K HN -0.087 nan 8.250 nan 0.000 0.535 184 S N 1.450 117.175 115.700 0.041 0.000 2.671 184 S HA 0.066 4.536 4.470 0.000 0.000 0.220 184 S C -0.212 174.426 174.600 0.063 0.000 0.951 184 S CA 0.062 58.296 58.200 0.057 0.000 0.932 184 S CB -0.197 63.071 63.200 0.113 0.000 0.777 184 S HN 0.230 nan 8.310 nan 0.000 0.508 185 K N 0.640 121.070 120.400 0.051 0.000 3.071 185 K HA -0.238 4.082 4.320 0.000 0.000 0.262 185 K C 0.879 177.510 176.600 0.052 0.000 0.977 185 K CA 0.282 56.595 56.287 0.044 0.000 0.721 185 K CB -2.271 30.248 32.500 0.032 0.000 1.293 185 K HN 0.596 nan 8.250 nan 0.000 0.475 186 G N -0.250 108.591 108.800 0.069 0.000 2.179 186 G HA2 -0.321 3.640 3.960 0.000 0.000 0.260 186 G HA3 -0.321 3.640 3.960 0.000 0.000 0.260 186 G C 0.583 175.531 174.900 0.080 0.000 0.977 186 G CA 0.488 45.629 45.100 0.068 0.000 0.641 186 G HN 0.236 nan 8.290 nan 0.000 0.533 187 K N -0.765 119.696 120.400 0.101 0.000 2.417 187 K HA 0.306 4.626 4.320 0.000 0.000 0.196 187 K C -0.126 176.593 176.600 0.198 0.000 1.023 187 K CA -0.126 56.230 56.287 0.114 0.000 1.122 187 K CB 0.258 32.812 32.500 0.090 0.000 0.850 187 K HN 0.592 nan 8.250 nan 0.000 0.521 188 Y N 0.006 120.344 120.300 0.063 0.000 2.433 188 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 188 Y C -1.564 174.409 175.900 0.122 0.000 1.026 188 Y CA -1.323 56.831 58.100 0.091 0.000 1.037 188 Y CB 1.635 40.131 38.460 0.061 0.000 1.245 188 Y HN -0.034 nan 8.280 nan 0.000 0.443 189 A N 4.963 127.518 122.820 -0.441 0.000 2.365 189 A HA 0.643 4.963 4.320 0.000 0.000 0.318 189 A C -2.449 174.891 177.584 -0.406 0.000 1.091 189 A CA -0.572 51.317 52.037 -0.246 0.000 0.763 189 A CB 0.880 19.812 19.000 -0.114 0.000 1.248 189 A HN 0.678 nan 8.150 nan 0.000 0.442 190 Y N 2.009 122.173 120.300 -0.227 0.000 2.352 190 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 190 Y C -0.940 174.969 175.900 0.014 0.000 0.992 190 Y CA -1.269 56.785 58.100 -0.077 0.000 1.100 190 Y CB 1.384 39.928 38.460 0.139 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.458 191 L N 8.281 129.293 121.223 -0.351 0.000 2.255 191 L HA 0.513 4.854 4.340 0.000 0.000 0.289 191 L C -0.577 175.961 176.870 -0.554 0.000 1.046 191 L CA -0.361 54.303 54.840 -0.294 0.000 0.816 191 L CB 0.300 42.321 42.059 -0.063 0.000 1.197 191 L HN 0.640 nan 8.230 nan 0.000 0.427 192 L N -0.116 120.875 121.223 -0.386 0.000 2.502 192 L HA 0.652 4.992 4.340 0.000 0.000 0.253 192 L C -0.787 176.016 176.870 -0.110 0.000 1.070 192 L CA -1.125 53.545 54.840 -0.284 0.000 0.871 192 L CB 1.830 43.740 42.059 -0.247 0.000 1.487 192 L HN 0.326 nan 8.230 nan 0.000 0.408 193 E N 0.587 120.760 120.200 -0.046 0.000 2.392 193 E HA 0.077 4.427 4.350 0.000 0.000 0.264 193 E C 0.897 177.521 176.600 0.040 0.000 1.024 193 E CA 0.393 56.777 56.400 -0.027 0.000 0.903 193 E CB 1.325 31.035 29.700 0.017 0.000 0.963 193 E HN 0.763 nan 8.360 nan 0.000 0.432 194 S N 1.857 117.554 115.700 -0.005 0.000 2.387 194 S HA -0.276 4.195 4.470 0.000 0.000 0.230 194 S C 1.923 176.608 174.600 0.142 0.000 1.035 194 S CA 1.951 60.174 58.200 0.039 0.000 1.014 194 S CB -0.903 62.283 63.200 -0.023 0.000 0.836 194 S HN 0.723 nan 8.310 nan 0.000 0.466 195 T N 0.594 115.251 114.554 0.172 0.000 2.674 195 T HA -0.062 4.288 4.350 0.000 0.000 0.265 195 T C 1.767 176.819 174.700 0.588 0.000 1.039 195 T CA 1.630 63.954 62.100 0.373 0.000 1.150 195 T CB -0.611 68.532 68.868 0.458 0.000 0.864 195 T HN 0.311 nan 8.240 nan 0.000 0.427 196 M N 1.908 121.782 119.600 0.458 0.000 2.132 196 M HA 0.088 4.568 4.480 0.000 0.000 0.263 196 M C 2.334 178.841 176.300 0.345 0.000 1.065 196 M CA 1.011 56.555 55.300 0.407 0.000 1.122 196 M CB -0.967 31.842 32.600 0.349 0.000 1.365 196 M HN 0.196 nan 8.290 nan 0.000 0.411 197 N N 0.631 119.492 118.700 0.269 0.000 2.043 197 N HA -0.189 4.551 4.740 0.000 0.000 0.193 197 N C 1.510 177.152 175.510 0.219 0.000 1.037 197 N CA 1.702 54.877 53.050 0.209 0.000 0.851 197 N CB -0.090 38.484 38.487 0.144 0.000 1.027 197 N HN 0.492 nan 8.380 nan 0.000 0.422 198 E N -1.318 119.052 120.200 0.284 0.000 2.153 198 E HA -0.208 4.142 4.350 0.000 0.000 0.194 198 E C 1.686 178.480 176.600 0.323 0.000 0.988 198 E CA 0.807 57.402 56.400 0.325 0.000 0.811 198 E CB -0.246 29.695 29.700 0.400 0.000 0.746 198 E HN 0.495 nan 8.360 nan 0.000 0.466 199 Y N 1.607 122.008 120.300 0.167 0.000 2.133 199 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 199 Y C 1.975 177.821 175.900 -0.089 0.000 1.134 199 Y CA 1.233 59.212 58.100 -0.201 0.000 1.133 199 Y CB -0.123 38.004 38.460 -0.554 0.000 0.987 199 Y HN -0.071 nan 8.280 nan 0.000 0.502 200 I N 0.978 121.454 120.570 -0.155 0.000 2.361 200 I HA -0.265 3.905 4.170 0.000 0.000 0.251 200 I C 2.348 178.388 176.117 -0.129 0.000 1.133 200 I CA 1.698 62.874 61.300 -0.207 0.000 1.413 200 I CB -1.363 36.651 38.000 0.024 0.000 1.073 200 I HN 0.439 nan 8.210 nan 0.000 0.424 201 E N 0.551 120.738 120.200 -0.021 0.000 2.265 201 E HA -0.201 4.149 4.350 0.000 0.000 0.196 201 E C 1.449 178.048 176.600 -0.001 0.000 0.996 201 E CA 0.737 57.151 56.400 0.023 0.000 0.832 201 E CB 0.264 30.018 29.700 0.090 0.000 0.756 201 E HN 0.429 nan 8.360 nan 0.000 0.491 202 Q N 0.218 119.980 119.800 -0.063 0.000 2.246 202 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 202 Q C -0.197 175.715 176.000 -0.147 0.000 0.883 202 Q CA 0.151 55.921 55.803 -0.054 0.000 0.952 202 Q CB 0.729 29.457 28.738 -0.015 0.000 1.078 202 Q HN 0.062 nan 8.270 nan 0.000 0.493 203 R N 0.767 121.144 120.500 -0.206 0.000 2.664 203 R HA 0.403 4.743 4.340 0.000 0.000 0.286 203 R C 0.080 176.321 176.300 -0.099 0.000 0.967 203 R CA -0.607 55.371 56.100 -0.204 0.000 0.933 203 R CB 1.502 31.603 30.300 -0.331 0.000 1.146 203 R HN -0.036 nan 8.270 nan 0.000 0.468 204 K N 2.579 122.939 120.400 -0.066 0.000 2.319 204 K HA 0.079 4.399 4.320 0.000 0.000 0.265 204 K C -1.451 175.132 176.600 -0.028 0.000 1.000 204 K CA -1.032 55.236 56.287 -0.033 0.000 0.943 204 K CB 0.466 32.955 32.500 -0.019 0.000 0.950 204 K HN 0.324 nan 8.250 nan 0.000 0.485 205 P HA 0.099 nan 4.420 nan 0.000 0.253 205 P C -0.755 176.544 177.300 -0.002 0.000 1.508 205 P CA -0.083 63.015 63.100 -0.005 0.000 0.883 205 P CB -0.532 31.169 31.700 0.002 0.000 1.519 206 c N 1.037 119.632 118.600 -0.008 0.000 4.167 206 c HA -0.119 4.451 4.570 0.000 0.000 0.302 206 c C 1.104 175.201 174.090 0.012 0.000 1.384 206 c CA 0.925 57.254 56.329 0.000 0.000 2.041 206 c CB -3.144 39.369 42.510 0.005 0.000 1.303 206 c HN 0.525 nan 8.230 nan 0.000 0.718 207 D N -0.460 119.949 120.400 0.014 0.000 2.440 207 D HA 0.177 4.818 4.640 0.000 0.000 0.216 207 D C 0.574 176.894 176.300 0.034 0.000 1.150 207 D CA 0.776 54.790 54.000 0.023 0.000 0.832 207 D CB 0.111 40.924 40.800 0.022 0.000 0.992 207 D HN 0.721 nan 8.370 nan 0.000 0.502 208 T N -2.080 112.496 114.554 0.036 0.000 2.907 208 T HA 0.755 5.105 4.350 0.000 0.000 0.290 208 T C -0.088 174.643 174.700 0.052 0.000 1.066 208 T CA -0.954 61.177 62.100 0.052 0.000 1.012 208 T CB 2.382 71.290 68.868 0.067 0.000 1.184 208 T HN 0.253 nan 8.240 nan 0.000 0.522 209 M N -0.512 119.124 119.600 0.060 0.000 2.605 209 M HA 0.554 5.034 4.480 0.000 0.000 0.281 209 M C -1.653 174.684 176.300 0.062 0.000 1.166 209 M CA -1.049 54.286 55.300 0.059 0.000 0.875 209 M CB 2.162 34.790 32.600 0.047 0.000 1.732 209 M HN 0.726 nan 8.290 nan 0.000 0.504 210 K N 2.372 122.810 120.400 0.064 0.000 2.234 210 K HA 0.668 4.988 4.320 0.000 0.000 0.282 210 K C -1.165 175.458 176.600 0.038 0.000 1.039 210 K CA -0.600 55.721 56.287 0.056 0.000 0.928 210 K CB 1.209 33.749 32.500 0.067 0.000 1.039 210 K HN 0.717 nan 8.250 nan 0.000 0.470 211 V N 0.515 120.445 119.914 0.026 0.000 2.709 211 V HA 0.866 4.986 4.120 0.000 0.000 0.308 211 V C 0.023 176.123 176.094 0.010 0.000 1.062 211 V CA 0.070 62.380 62.300 0.016 0.000 0.901 211 V CB 0.697 32.527 31.823 0.011 0.000 1.003 211 V HN 1.103 nan 8.190 nan 0.000 0.425 212 G N 2.372 111.177 108.800 0.009 0.000 2.796 212 G HA2 0.358 4.319 3.960 0.000 0.000 0.571 212 G HA3 0.358 4.319 3.960 0.000 0.000 0.571 212 G C 0.183 175.087 174.900 0.006 0.000 1.370 212 G CA -0.044 45.061 45.100 0.008 0.000 0.856 212 G HN 2.102 nan 8.290 nan 0.000 0.538 213 G N -0.427 108.377 108.800 0.007 0.000 2.580 213 G HA2 0.532 4.492 3.960 0.000 0.000 0.278 213 G HA3 0.532 4.492 3.960 0.000 0.000 0.278 213 G C 0.138 175.031 174.900 -0.012 0.000 1.212 213 G CA -0.185 44.914 45.100 -0.003 0.000 0.939 213 G HN 0.846 nan 8.290 nan 0.000 0.513 214 N N -0.718 117.960 118.700 -0.037 0.000 2.508 214 N HA 0.106 4.846 4.740 0.000 0.000 0.264 214 N C 1.061 176.523 175.510 -0.079 0.000 1.216 214 N CA -0.632 52.372 53.050 -0.077 0.000 0.943 214 N CB 1.550 39.972 38.487 -0.108 0.000 1.113 214 N HN 0.119 nan 8.380 nan 0.000 0.447 215 L N 0.468 121.597 121.223 -0.157 0.000 2.313 215 L HA 0.026 4.366 4.340 0.000 0.000 0.214 215 L C 0.552 177.289 176.870 -0.223 0.000 1.119 215 L CA 1.304 56.041 54.840 -0.171 0.000 0.809 215 L CB -0.713 41.078 42.059 -0.446 0.000 0.933 215 L HN 0.686 nan 8.230 nan 0.000 0.449 216 D N -4.031 116.189 120.400 -0.299 0.000 2.677 216 D HA 0.379 5.019 4.640 0.000 0.000 0.298 216 D C -0.893 175.287 176.300 -0.201 0.000 1.250 216 D CA -0.686 53.174 54.000 -0.233 0.000 0.888 216 D CB 1.062 41.661 40.800 -0.335 0.000 1.397 216 D HN -0.264 nan 8.370 nan 0.000 0.461 217 S N -0.868 114.733 115.700 -0.165 0.000 2.647 217 S HA 0.682 5.152 4.470 0.000 0.000 0.300 217 S C -0.558 173.934 174.600 -0.179 0.000 1.129 217 S CA -0.896 57.205 58.200 -0.164 0.000 1.029 217 S CB 1.195 64.324 63.200 -0.120 0.000 1.007 217 S HN 0.651 nan 8.310 nan 0.000 0.484 218 K N 1.158 121.421 120.400 -0.228 0.000 2.210 218 K HA 0.876 5.196 4.320 0.000 0.000 0.256 218 K C -0.437 175.966 176.600 -0.328 0.000 0.854 218 K CA -1.247 54.891 56.287 -0.248 0.000 0.706 218 K CB 0.684 33.038 32.500 -0.244 0.000 1.474 218 K HN 0.656 nan 8.250 nan 0.000 0.371 219 G N -0.513 108.063 108.800 -0.373 0.000 2.623 219 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 219 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 219 G C -2.065 172.554 174.900 -0.470 0.000 1.437 219 G CA -0.735 44.065 45.100 -0.501 0.000 0.798 219 G HN 0.286 nan 8.290 nan 0.000 0.488 220 Y N -0.347 119.641 120.300 -0.521 0.000 2.320 220 Y HA 0.706 5.256 4.550 0.000 0.000 0.324 220 Y C 0.950 176.505 175.900 -0.575 0.000 1.190 220 Y CA -0.680 57.075 58.100 -0.575 0.000 1.215 220 Y CB 1.960 39.956 38.460 -0.774 0.000 1.221 220 Y HN 0.747 nan 8.280 nan 0.000 0.486 221 G N 1.733 110.558 108.800 0.042 0.000 2.612 221 G HA2 0.609 4.569 3.960 0.000 0.000 0.298 221 G HA3 0.609 4.569 3.960 0.000 0.000 0.298 221 G C -1.410 173.858 174.900 0.612 0.000 1.336 221 G CA -0.954 44.334 45.100 0.313 0.000 0.953 221 G HN 0.565 nan 8.290 nan 0.000 0.482 222 I N 1.473 122.365 120.570 0.537 0.000 2.416 222 I HA 0.404 4.574 4.170 0.000 0.000 0.288 222 I C 0.820 177.066 176.117 0.215 0.000 1.051 222 I CA -0.177 61.313 61.300 0.317 0.000 1.375 222 I CB 1.367 39.466 38.000 0.164 0.000 1.407 222 I HN 0.521 nan 8.210 nan 0.000 0.516 223 A N 5.155 128.009 122.820 0.057 0.000 2.320 223 A HA 0.874 5.194 4.320 0.000 0.000 0.334 223 A C -0.136 177.333 177.584 -0.192 0.000 1.147 223 A CA -0.388 51.519 52.037 -0.217 0.000 0.820 223 A CB 1.268 19.964 19.000 -0.507 0.000 1.218 223 A HN 0.720 nan 8.150 nan 0.000 0.482 224 T N -0.748 113.662 114.554 -0.240 0.000 2.883 224 T HA 0.713 5.063 4.350 0.000 0.000 0.301 224 T C -3.214 171.352 174.700 -0.224 0.000 1.158 224 T CA -1.957 60.029 62.100 -0.189 0.000 1.007 224 T CB 1.400 70.188 68.868 -0.132 0.000 1.186 224 T HN 0.303 nan 8.240 nan 0.000 0.499 225 P HA 0.168 nan 4.420 nan 0.000 0.267 225 P C -0.358 176.839 177.300 -0.172 0.000 1.200 225 P CA -0.433 62.549 63.100 -0.196 0.000 0.772 225 P CB 0.382 31.988 31.700 -0.156 0.000 0.855 226 K N 2.173 122.465 120.400 -0.179 0.000 2.472 226 K HA 0.159 4.479 4.320 0.000 0.000 0.280 226 K C 1.187 177.728 176.600 -0.098 0.000 1.028 226 K CA 1.146 57.350 56.287 -0.138 0.000 1.045 226 K CB -0.814 31.605 32.500 -0.135 0.000 0.902 226 K HN 0.780 nan 8.250 nan 0.000 0.478 227 G N 2.153 110.906 108.800 -0.078 0.000 2.176 227 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 227 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 227 G C 0.124 174.991 174.900 -0.056 0.000 0.979 227 G CA 0.373 45.438 45.100 -0.057 0.000 0.641 227 G HN 0.723 nan 8.290 nan 0.000 0.530 228 S N 0.710 116.367 115.700 -0.071 0.000 2.546 228 S HA 0.397 4.867 4.470 0.000 0.000 0.290 228 S C 1.981 176.550 174.600 -0.051 0.000 1.290 228 S CA 1.022 59.180 58.200 -0.070 0.000 1.069 228 S CB 0.782 63.927 63.200 -0.092 0.000 0.846 228 S HN 1.619 nan 8.310 nan 0.000 0.495 229 S N 4.817 120.491 115.700 -0.043 0.000 2.474 229 S HA -0.085 4.385 4.470 0.000 0.000 0.235 229 S C 1.581 176.169 174.600 -0.020 0.000 0.997 229 S CA 0.504 58.688 58.200 -0.026 0.000 0.949 229 S CB -0.346 62.841 63.200 -0.021 0.000 0.766 229 S HN 0.653 nan 8.310 nan 0.000 0.517 230 L N 2.385 123.584 121.223 -0.039 0.000 2.217 230 L HA 0.279 4.619 4.340 0.000 0.000 0.211 230 L C 2.440 179.308 176.870 -0.003 0.000 1.107 230 L CA 1.234 56.056 54.840 -0.031 0.000 0.783 230 L CB -1.420 40.580 42.059 -0.099 0.000 0.919 230 L HN 0.403 nan 8.230 nan 0.000 0.442 231 G N -0.508 108.281 108.800 -0.018 0.000 2.529 231 G HA2 -0.385 3.575 3.960 0.000 0.000 0.219 231 G HA3 -0.385 3.575 3.960 0.000 0.000 0.219 231 G C 1.499 176.410 174.900 0.020 0.000 1.177 231 G CA 1.062 46.160 45.100 -0.003 0.000 0.773 231 G HN 0.406 nan 8.290 nan 0.000 0.573 232 N N 1.138 119.848 118.700 0.017 0.000 2.069 232 N HA -0.061 4.679 4.740 0.000 0.000 0.191 232 N C 2.482 178.012 175.510 0.034 0.000 1.031 232 N CA 1.561 54.625 53.050 0.024 0.000 0.852 232 N CB -0.639 37.859 38.487 0.018 0.000 1.018 232 N HN 0.340 nan 8.380 nan 0.000 0.423 233 A N 0.478 123.325 122.820 0.044 0.000 1.877 233 A HA -0.118 4.202 4.320 0.000 0.000 0.216 233 A C 2.409 180.032 177.584 0.065 0.000 1.186 233 A CA 2.118 54.191 52.037 0.060 0.000 0.620 233 A CB -1.098 17.954 19.000 0.086 0.000 0.822 233 A HN 0.236 nan 8.150 nan 0.000 0.443 234 V N -0.755 119.206 119.914 0.079 0.000 2.515 234 V HA -0.223 3.897 4.120 0.000 0.000 0.250 234 V C 1.997 178.123 176.094 0.052 0.000 1.058 234 V CA 2.730 65.076 62.300 0.077 0.000 1.064 234 V CB -1.330 30.548 31.823 0.092 0.000 0.675 234 V HN 0.579 nan 8.190 nan 0.000 0.461 235 N N 0.931 119.662 118.700 0.052 0.000 2.120 235 N HA -0.090 4.650 4.740 0.000 0.000 0.188 235 N C 1.673 177.202 175.510 0.031 0.000 1.024 235 N CA 2.202 55.283 53.050 0.052 0.000 0.852 235 N CB -0.514 38.003 38.487 0.050 0.000 1.003 235 N HN 0.590 nan 8.380 nan 0.000 0.424 236 L N -0.330 120.905 121.223 0.020 0.000 2.131 236 L HA -0.047 4.293 4.340 0.000 0.000 0.210 236 L C 2.419 179.270 176.870 -0.031 0.000 1.092 236 L CA 1.087 55.928 54.840 0.002 0.000 0.759 236 L CB -0.645 41.419 42.059 0.009 0.000 0.903 236 L HN 0.243 nan 8.230 nan 0.000 0.435 237 A N -0.199 122.600 122.820 -0.036 0.000 1.902 237 A HA -0.131 4.189 4.320 0.000 0.000 0.217 237 A C 2.349 179.860 177.584 -0.121 0.000 1.181 237 A CA 1.577 53.543 52.037 -0.118 0.000 0.623 237 A CB -0.729 18.233 19.000 -0.064 0.000 0.818 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N 0.208 120.102 119.914 -0.034 0.000 2.343 238 V HA -0.255 3.866 4.120 0.000 0.000 0.247 238 V C 2.558 178.656 176.094 0.007 0.000 1.051 238 V CA 1.952 64.259 62.300 0.012 0.000 1.036 238 V CB -0.723 31.155 31.823 0.091 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.236 120.986 121.223 -0.001 0.000 2.093 239 L HA -0.190 4.150 4.340 0.000 0.000 0.208 239 L C 2.579 179.431 176.870 -0.030 0.000 1.085 239 L CA 1.854 56.691 54.840 -0.003 0.000 0.755 239 L CB -0.643 41.416 42.059 -0.000 0.000 0.904 239 L HN 0.326 nan 8.230 nan 0.000 0.435 240 K N 0.889 121.245 120.400 -0.074 0.000 2.026 240 K HA -0.173 4.147 4.320 0.000 0.000 0.208 240 K C 2.172 178.708 176.600 -0.106 0.000 1.048 240 K CA 1.311 57.536 56.287 -0.103 0.000 0.929 240 K CB -0.094 32.295 32.500 -0.185 0.000 0.713 240 K HN 0.219 nan 8.250 nan 0.000 0.439 241 L N 0.822 121.960 121.223 -0.141 0.000 2.079 241 L HA -0.187 4.154 4.340 0.000 0.000 0.210 241 L C 2.496 179.358 176.870 -0.014 0.000 1.081 241 L CA 1.193 55.981 54.840 -0.087 0.000 0.752 241 L CB -0.395 41.613 42.059 -0.086 0.000 0.896 241 L HN 0.211 nan 8.230 nan 0.000 0.433 242 S N -0.284 115.418 115.700 0.004 0.000 2.348 242 S HA -0.203 4.267 4.470 0.000 0.000 0.221 242 S C 1.832 176.442 174.600 0.017 0.000 1.033 242 S CA 1.348 59.566 58.200 0.031 0.000 1.010 242 S CB -0.199 63.023 63.200 0.038 0.000 0.891 242 S HN 0.447 nan 8.310 nan 0.000 0.442 243 E N 0.874 121.075 120.200 0.003 0.000 2.204 243 E HA -0.100 4.250 4.350 0.000 0.000 0.194 243 E C 2.002 178.605 176.600 0.005 0.000 0.989 243 E CA 0.654 57.055 56.400 0.003 0.000 0.824 243 E CB -0.061 29.637 29.700 -0.003 0.000 0.756 243 E HN 0.558 nan 8.360 nan 0.000 0.477 244 Q N -0.826 118.976 119.800 0.003 0.000 2.451 244 Q HA 0.035 4.375 4.340 0.000 0.000 0.206 244 Q C 1.137 177.149 176.000 0.020 0.000 0.947 244 Q CA 0.509 56.319 55.803 0.012 0.000 0.937 244 Q CB 0.667 29.413 28.738 0.013 0.000 1.025 244 Q HN 0.396 nan 8.270 nan 0.000 0.511 245 G N 0.732 109.546 108.800 0.024 0.000 2.159 245 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 245 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 245 G C 0.719 175.646 174.900 0.045 0.000 0.977 245 G CA 0.363 45.483 45.100 0.033 0.000 0.652 245 G HN 0.343 nan 8.290 nan 0.000 0.531 246 L N -0.195 121.053 121.223 0.042 0.000 2.141 246 L HA 0.052 4.392 4.340 0.000 0.000 0.209 246 L C 2.999 179.911 176.870 0.070 0.000 1.094 246 L CA 1.285 56.154 54.840 0.048 0.000 0.763 246 L CB -0.472 41.607 42.059 0.034 0.000 0.908 246 L HN 0.342 nan 8.230 nan 0.000 0.437 247 L N -0.410 120.866 121.223 0.088 0.000 2.046 247 L HA -0.216 4.125 4.340 0.000 0.000 0.208 247 L C 2.221 179.206 176.870 0.193 0.000 1.077 247 L CA 1.139 56.075 54.840 0.161 0.000 0.747 247 L CB -0.665 41.508 42.059 0.190 0.000 0.896 247 L HN 0.314 nan 8.230 nan 0.000 0.432 248 D N 0.067 120.544 120.400 0.127 0.000 2.178 248 D HA -0.186 4.454 4.640 0.000 0.000 0.202 248 D C 2.074 178.453 176.300 0.133 0.000 0.974 248 D CA 1.030 55.097 54.000 0.112 0.000 0.841 248 D CB -0.015 40.826 40.800 0.069 0.000 0.953 248 D HN 0.277 nan 8.370 nan 0.000 0.478 249 K N 0.697 121.167 120.400 0.117 0.000 2.057 249 K HA -0.059 4.261 4.320 0.000 0.000 0.206 249 K C 2.291 178.984 176.600 0.154 0.000 1.050 249 K CA 0.535 56.887 56.287 0.109 0.000 0.935 249 K CB -0.075 32.469 32.500 0.072 0.000 0.715 249 K HN 0.081 nan 8.250 nan 0.000 0.439 250 L N 0.819 122.159 121.223 0.194 0.000 2.083 250 L HA -0.187 4.153 4.340 0.000 0.000 0.209 250 L C 2.532 179.749 176.870 0.580 0.000 1.083 250 L CA 1.118 56.139 54.840 0.302 0.000 0.752 250 L CB -0.355 41.759 42.059 0.091 0.000 0.899 250 L HN 0.168 nan 8.230 nan 0.000 0.433 251 K N 0.622 121.324 120.400 0.504 0.000 2.002 251 K HA -0.168 4.152 4.320 0.000 0.000 0.209 251 K C 1.866 178.688 176.600 0.371 0.000 1.048 251 K CA 1.582 58.065 56.287 0.327 0.000 0.930 251 K CB -0.197 32.302 32.500 -0.002 0.000 0.714 251 K HN 0.162 nan 8.250 nan 0.000 0.438 252 N N 0.863 119.745 118.700 0.303 0.000 2.166 252 N HA -0.179 4.561 4.740 0.000 0.000 0.186 252 N C 1.569 177.235 175.510 0.260 0.000 1.019 252 N CA 1.185 54.440 53.050 0.341 0.000 0.856 252 N CB -0.192 38.443 38.487 0.246 0.000 0.993 252 N HN 0.348 nan 8.380 nan 0.000 0.426 253 K N 0.089 120.587 120.400 0.164 0.000 2.009 253 K HA -0.154 4.166 4.320 0.000 0.000 0.210 253 K C 1.507 178.018 176.600 -0.149 0.000 1.049 253 K CA 1.455 57.695 56.287 -0.079 0.000 0.929 253 K CB -0.186 32.157 32.500 -0.261 0.000 0.714 253 K HN 0.181 nan 8.250 nan 0.000 0.440 254 W N -1.027 120.442 121.300 0.281 0.000 3.003 254 W HA 0.059 4.719 4.660 0.000 0.000 0.257 254 W C 1.845 178.407 176.519 0.072 0.000 1.308 254 W CA -0.613 56.834 57.345 0.170 0.000 1.529 254 W CB 0.095 29.643 29.460 0.147 0.000 1.115 254 W HN 0.233 nan 8.180 nan 0.000 0.659 255 W N -2.249 119.073 121.300 0.037 0.000 2.780 255 W HA -0.011 4.649 4.660 0.000 0.000 0.272 255 W C 1.356 177.616 176.519 -0.432 0.000 1.116 255 W CA 0.791 57.971 57.345 -0.276 0.000 1.600 255 W CB -0.572 28.451 29.460 -0.728 0.000 1.086 255 W HN -0.116 nan 8.180 nan 0.000 0.584 256 Y N 0.088 120.603 120.300 0.358 0.000 2.539 256 Y HA 0.035 4.585 4.550 0.000 0.000 0.284 256 Y C 1.993 177.961 175.900 0.114 0.000 1.134 256 Y CA 0.061 58.281 58.100 0.200 0.000 1.251 256 Y CB -1.095 37.466 38.460 0.169 0.000 1.260 256 Y HN -0.250 nan 8.280 nan 0.000 0.528 257 D N 1.217 121.749 120.400 0.220 0.000 2.157 257 D HA -0.190 4.450 4.640 0.000 0.000 0.191 257 D C 0.589 176.930 176.300 0.067 0.000 1.004 257 D CA 1.732 55.796 54.000 0.106 0.000 0.854 257 D CB -0.195 40.623 40.800 0.029 0.000 0.936 257 D HN 0.316 nan 8.370 nan 0.000 0.446 258 K N 0.373 120.804 120.400 0.052 0.000 3.135 258 K HA 0.354 4.675 4.320 0.000 0.000 0.210 258 K C 0.347 176.976 176.600 0.049 0.000 1.176 258 K CA -0.340 55.968 56.287 0.035 0.000 1.064 258 K CB 1.402 33.903 32.500 0.002 0.000 1.009 258 K HN -0.036 nan 8.250 nan 0.000 0.472 259 G N 0.755 109.601 108.800 0.076 0.000 2.544 259 G HA2 -0.021 3.939 3.960 0.000 0.000 0.242 259 G HA3 -0.021 3.939 3.960 0.000 0.000 0.242 259 G C 0.181 175.100 174.900 0.032 0.000 1.247 259 G CA -0.295 44.839 45.100 0.057 0.000 0.840 259 G HN 0.376 nan 8.290 nan 0.000 0.578 260 E N -0.082 120.119 120.200 0.001 0.000 2.476 260 E HA 0.081 4.432 4.350 0.000 0.000 0.196 260 E C 0.411 177.015 176.600 0.006 0.000 1.029 260 E CA -0.129 56.271 56.400 0.000 0.000 0.896 260 E CB 0.549 30.238 29.700 -0.017 0.000 1.012 260 E HN 0.326 nan 8.360 nan 0.000 0.475 261 c N 1.199 119.809 118.600 0.017 0.000 2.647 261 c HA 0.481 5.051 4.570 0.000 0.000 0.296 261 c C 1.276 175.386 174.090 0.034 0.000 1.403 261 c CA -0.181 56.161 56.329 0.022 0.000 1.781 261 c CB -1.055 41.467 42.510 0.021 0.000 2.464 261 c HN 0.657 nan 8.230 nan 0.000 0.559 262 G N 1.207 110.028 108.800 0.035 0.000 2.539 262 G HA2 -0.017 3.943 3.960 0.000 0.000 0.256 262 G HA3 -0.017 3.943 3.960 0.000 0.000 0.256 262 G C 0.184 175.111 174.900 0.045 0.000 1.233 262 G CA 0.330 45.451 45.100 0.035 0.000 0.936 262 G HN 1.530 nan 8.290 nan 0.000 0.571 263 S N 0.000 115.720 115.700 0.033 0.000 2.498 263 S HA 0.000 4.470 4.470 0.000 0.000 0.327 263 S CA 0.000 58.217 58.200 0.028 0.000 1.107 263 S CB 0.000 63.218 63.200 0.030 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517