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 2pdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAA DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.646 177.584 0.104 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 S N 1.728 117.462 115.700 0.058 0.000 2.470 2 S HA 0.171 4.656 4.470 0.024 0.000 0.225 2 S C 0.808 175.446 174.600 0.063 0.000 1.006 2 S CA 0.523 58.765 58.200 0.070 0.000 0.934 2 S CB 0.023 63.150 63.200 -0.121 0.000 0.778 2 S HN 0.740 nan 8.310 nan 0.000 0.517 3 R N -0.297 120.212 120.500 0.015 0.000 2.854 3 R HA 0.673 5.028 4.340 0.024 0.000 0.271 3 R C -1.536 174.740 176.300 -0.040 0.000 0.994 3 R CA -0.750 55.334 56.100 -0.027 0.000 0.945 3 R CB 1.874 32.150 30.300 -0.039 0.000 1.194 3 R HN 0.279 nan 8.270 nan 0.000 0.476 4 I N 2.026 122.549 120.570 -0.078 0.000 2.474 4 I HA 0.246 4.431 4.170 0.024 0.000 0.294 4 I C -0.931 175.141 176.117 -0.076 0.000 1.005 4 I CA -1.253 60.004 61.300 -0.072 0.000 1.113 4 I CB 1.650 39.602 38.000 -0.080 0.000 1.289 4 I HN 0.447 nan 8.210 nan 0.000 0.436 5 L N 8.203 129.398 121.223 -0.046 0.000 2.360 5 L HA 0.364 4.719 4.340 0.024 0.000 0.276 5 L C -0.956 175.900 176.870 -0.024 0.000 1.121 5 L CA 0.470 55.294 54.840 -0.028 0.000 0.845 5 L CB 0.326 42.375 42.059 -0.016 0.000 1.143 5 L HN 0.503 nan 8.230 nan 0.000 0.452 6 L N 4.347 125.566 121.223 -0.006 0.000 2.431 6 L HA 0.361 4.716 4.340 0.024 0.000 0.260 6 L C 1.202 178.090 176.870 0.030 0.000 1.098 6 L CA -0.745 54.104 54.840 0.015 0.000 0.800 6 L CB 0.832 42.921 42.059 0.050 0.000 1.210 6 L HN 0.769 nan 8.230 nan 0.000 0.465 7 N N 0.648 119.373 118.700 0.041 0.000 2.521 7 N HA -0.144 4.611 4.740 0.024 0.000 0.188 7 N C 0.551 176.103 175.510 0.070 0.000 1.146 7 N CA 0.410 53.489 53.050 0.049 0.000 0.893 7 N CB -0.493 38.026 38.487 0.052 0.000 0.975 7 N HN 0.670 nan 8.380 nan 0.000 0.451 8 N N -0.588 118.156 118.700 0.073 0.000 2.236 8 N HA 0.118 4.872 4.740 0.024 0.000 0.196 8 N C 1.088 176.631 175.510 0.055 0.000 1.114 8 N CA 0.549 53.644 53.050 0.074 0.000 0.859 8 N CB -0.097 38.425 38.487 0.058 0.000 0.982 8 N HN 0.258 nan 8.380 nan 0.000 0.493 9 G N -0.758 108.071 108.800 0.048 0.000 2.176 9 G HA2 -0.197 3.778 3.960 0.024 0.000 0.253 9 G HA3 -0.197 3.778 3.960 0.024 0.000 0.253 9 G C 0.252 175.177 174.900 0.042 0.000 0.979 9 G CA 0.240 45.362 45.100 0.036 0.000 0.641 9 G HN 0.820 nan 8.290 nan 0.000 0.530 10 A N -0.019 122.839 122.820 0.064 0.000 2.286 10 A HA 0.711 5.045 4.320 0.024 0.000 0.286 10 A C 0.314 177.943 177.584 0.076 0.000 1.097 10 A CA -0.167 51.928 52.037 0.096 0.000 0.821 10 A CB 0.647 19.746 19.000 0.166 0.000 1.076 10 A HN 0.166 nan 8.150 nan 0.000 0.490 11 K N 1.434 121.875 120.400 0.068 0.000 2.235 11 K HA 0.378 4.713 4.320 0.024 0.000 0.266 11 K C -0.990 175.535 176.600 -0.125 0.000 0.980 11 K CA -0.029 56.249 56.287 -0.014 0.000 0.849 11 K CB 1.610 34.111 32.500 0.002 0.000 1.098 11 K HN 0.811 nan 8.250 nan 0.000 0.445 12 M N 4.713 124.114 119.600 -0.332 0.000 2.205 12 M HA 0.317 4.812 4.480 0.024 0.000 0.344 12 M C -2.495 173.537 176.300 -0.446 0.000 1.085 12 M CA -1.856 52.958 55.300 -0.810 0.000 1.001 12 M CB 1.723 33.771 32.600 -0.920 0.000 1.626 12 M HN 0.087 nan 8.290 nan 0.000 0.442 13 P HA 0.038 nan 4.420 nan 0.000 0.267 13 P C 0.435 177.785 177.300 0.082 0.000 1.205 13 P CA 0.087 63.175 63.100 -0.020 0.000 0.765 13 P CB 0.208 31.993 31.700 0.143 0.000 0.828 14 I N 0.761 121.392 120.570 0.102 0.000 3.111 14 I HA 0.112 4.297 4.170 0.024 0.000 0.272 14 I C 0.177 176.361 176.117 0.113 0.000 1.268 14 I CA 0.892 62.240 61.300 0.080 0.000 1.467 14 I CB -0.040 37.971 38.000 0.019 0.000 1.087 14 I HN 0.084 nan 8.210 nan 0.000 0.467 15 L N 2.221 123.551 121.223 0.180 0.000 2.349 15 L HA 0.850 5.205 4.340 0.024 0.000 0.278 15 L C -0.062 176.922 176.870 0.190 0.000 0.996 15 L CA -0.296 54.621 54.840 0.130 0.000 0.825 15 L CB 1.184 43.267 42.059 0.041 0.000 1.243 15 L HN 0.143 nan 8.230 nan 0.000 0.412 16 G N 3.592 112.402 108.800 0.016 0.000 2.685 16 G HA2 0.558 4.532 3.960 0.024 0.000 0.298 16 G HA3 0.558 4.532 3.960 0.024 0.000 0.298 16 G C -1.868 173.147 174.900 0.192 0.000 1.277 16 G CA -0.761 44.252 45.100 -0.145 0.000 0.986 16 G HN 0.566 nan 8.290 nan 0.000 0.487 17 L N 1.237 122.570 121.223 0.184 0.000 2.272 17 L HA 0.696 5.051 4.340 0.024 0.000 0.289 17 L C 0.798 177.695 176.870 0.045 0.000 1.032 17 L CA -0.329 54.557 54.840 0.077 0.000 0.810 17 L CB 0.861 42.799 42.059 -0.203 0.000 1.205 17 L HN 0.632 nan 8.230 nan 0.000 0.422 18 G N 2.047 110.893 108.800 0.077 0.000 2.503 18 G HA2 0.414 4.388 3.960 0.024 0.000 0.257 18 G HA3 0.414 4.388 3.960 0.024 0.000 0.257 18 G C 0.414 175.361 174.900 0.077 0.000 1.214 18 G CA 0.320 45.486 45.100 0.111 0.000 0.839 18 G HN 0.821 nan 8.290 nan 0.000 0.559 19 T N -2.554 112.078 114.554 0.128 0.000 3.144 19 T HA 0.060 4.424 4.350 0.024 0.000 0.290 19 T C 0.076 174.780 174.700 0.006 0.000 0.966 19 T CA -0.537 61.618 62.100 0.091 0.000 0.907 19 T CB -0.129 68.843 68.868 0.173 0.000 1.152 19 T HN 0.470 nan 8.240 nan 0.000 0.532 20 W N 3.903 124.920 121.300 -0.472 0.000 2.308 20 W HA 0.445 5.122 4.660 0.028 0.000 0.324 20 W C 0.431 176.722 176.519 -0.380 0.000 1.387 20 W CA -0.443 56.368 57.345 -0.889 0.000 1.250 20 W CB 0.053 28.819 29.460 -1.158 0.000 1.257 20 W HN 0.413 nan 8.180 nan 0.000 0.554 21 K N 2.398 122.530 120.400 -0.447 0.000 3.467 21 K HA -0.171 4.163 4.320 0.024 0.000 0.309 21 K C 0.008 176.460 176.600 -0.245 0.000 1.350 21 K CA 0.925 56.935 56.287 -0.462 0.000 0.934 21 K CB -1.926 30.095 32.500 -0.799 0.000 1.312 21 K HN 0.375 nan 8.250 nan 0.000 0.461 22 S N 2.223 117.837 115.700 -0.143 0.000 2.400 22 S HA 0.268 4.753 4.470 0.024 0.000 0.295 22 S C -2.206 172.368 174.600 -0.044 0.000 1.113 22 S CA -1.015 57.134 58.200 -0.085 0.000 1.064 22 S CB 0.808 63.977 63.200 -0.052 0.000 0.990 22 S HN -0.010 nan 8.310 nan 0.000 0.502 23 P HA 0.119 nan 4.420 nan 0.000 0.267 23 P C -1.944 175.354 177.300 -0.005 0.000 1.200 23 P CA -1.168 61.918 63.100 -0.024 0.000 0.772 23 P CB 0.092 31.773 31.700 -0.032 0.000 0.855 24 P HA -0.161 nan 4.420 nan 0.000 0.217 24 P C 1.481 178.785 177.300 0.007 0.000 1.148 24 P CA 1.844 64.955 63.100 0.018 0.000 0.828 24 P CB -0.358 31.358 31.700 0.027 0.000 0.783 25 G N -1.131 107.670 108.800 0.001 0.000 2.559 25 G HA2 -0.216 3.759 3.960 0.024 0.000 0.216 25 G HA3 -0.216 3.759 3.960 0.024 0.000 0.216 25 G C 1.294 176.188 174.900 -0.011 0.000 1.126 25 G CA 0.655 45.753 45.100 -0.004 0.000 0.778 25 G HN 0.320 nan 8.290 nan 0.000 0.543 26 Q N -1.711 118.080 119.800 -0.015 0.000 2.126 26 Q HA 0.281 4.636 4.340 0.024 0.000 0.233 26 Q C 1.880 177.865 176.000 -0.025 0.000 0.788 26 Q CA -0.212 55.578 55.803 -0.022 0.000 0.968 26 Q CB 0.988 29.707 28.738 -0.031 0.000 1.163 26 Q HN 0.195 nan 8.270 nan 0.000 0.471 27 V N -0.130 119.773 119.914 -0.018 0.000 2.871 27 V HA -0.144 3.990 4.120 0.024 0.000 0.256 27 V C 1.547 177.628 176.094 -0.021 0.000 1.082 27 V CA 2.081 64.369 62.300 -0.021 0.000 1.105 27 V CB 0.025 31.847 31.823 -0.002 0.000 0.713 27 V HN 0.389 nan 8.190 nan 0.000 0.473 28 T N 0.293 114.839 114.554 -0.014 0.000 2.652 28 T HA -0.206 4.159 4.350 0.024 0.000 0.267 28 T C 1.794 176.479 174.700 -0.025 0.000 1.039 28 T CA 1.974 64.066 62.100 -0.015 0.000 1.153 28 T CB -0.244 68.619 68.868 -0.008 0.000 0.863 28 T HN 0.529 nan 8.240 nan 0.000 0.428 29 E N 1.374 121.558 120.200 -0.026 0.000 2.085 29 E HA -0.076 4.288 4.350 0.024 0.000 0.194 29 E C 2.206 178.778 176.600 -0.047 0.000 0.994 29 E CA 1.436 57.817 56.400 -0.031 0.000 0.801 29 E CB -0.645 29.039 29.700 -0.027 0.000 0.743 29 E HN 0.450 nan 8.360 nan 0.000 0.453 30 A N -0.150 122.637 122.820 -0.055 0.000 1.877 30 A HA -0.156 4.178 4.320 0.024 0.000 0.216 30 A C 2.534 180.046 177.584 -0.120 0.000 1.186 30 A CA 1.809 53.795 52.037 -0.085 0.000 0.620 30 A CB -0.787 18.164 19.000 -0.083 0.000 0.822 30 A HN 0.193 nan 8.150 nan 0.000 0.443 31 V N 0.026 119.885 119.914 -0.093 0.000 2.427 31 V HA -0.229 3.905 4.120 0.024 0.000 0.248 31 V C 2.437 178.481 176.094 -0.084 0.000 1.051 31 V CA 2.177 64.418 62.300 -0.098 0.000 1.048 31 V CB -0.642 31.151 31.823 -0.051 0.000 0.666 31 V HN 0.510 nan 8.190 nan 0.000 0.456 32 K N -0.229 120.135 120.400 -0.059 0.000 2.026 32 K HA -0.142 4.193 4.320 0.024 0.000 0.208 32 K C 2.122 178.690 176.600 -0.053 0.000 1.048 32 K CA 1.479 57.740 56.287 -0.044 0.000 0.929 32 K CB -0.390 32.091 32.500 -0.031 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.439 33 V N 1.276 121.151 119.914 -0.064 0.000 2.358 33 V HA -0.251 3.884 4.120 0.024 0.000 0.246 33 V C 2.343 178.386 176.094 -0.085 0.000 1.047 33 V CA 1.971 64.235 62.300 -0.060 0.000 1.035 33 V CB -0.624 31.166 31.823 -0.054 0.000 0.658 33 V HN 0.366 nan 8.190 nan 0.000 0.452 34 A N -0.031 122.683 122.820 -0.177 0.000 1.908 34 A HA -0.225 4.109 4.320 0.024 0.000 0.218 34 A C 2.181 179.717 177.584 -0.081 0.000 1.181 34 A CA 2.159 54.020 52.037 -0.292 0.000 0.627 34 A CB -0.583 18.025 19.000 -0.653 0.000 0.818 34 A HN 0.514 nan 8.150 nan 0.000 0.445 35 I N -0.245 120.283 120.570 -0.070 0.000 2.179 35 I HA -0.249 3.935 4.170 0.024 0.000 0.242 35 I C 1.929 178.025 176.117 -0.035 0.000 1.088 35 I CA 1.548 62.832 61.300 -0.026 0.000 1.357 35 I CB -0.602 37.388 38.000 -0.015 0.000 1.051 35 I HN 0.257 nan 8.210 nan 0.000 0.409 36 D N 0.597 120.976 120.400 -0.035 0.000 2.133 36 D HA -0.163 4.492 4.640 0.024 0.000 0.195 36 D C 2.019 178.297 176.300 -0.037 0.000 0.997 36 D CA 1.772 55.755 54.000 -0.027 0.000 0.840 36 D CB -0.246 40.542 40.800 -0.020 0.000 0.947 36 D HN 0.387 nan 8.370 nan 0.000 0.452 37 V N -3.984 115.899 119.914 -0.052 0.000 3.649 37 V HA 0.557 4.691 4.120 0.024 0.000 0.275 37 V C 1.325 177.240 176.094 -0.298 0.000 1.281 37 V CA 0.827 63.078 62.300 -0.082 0.000 1.143 37 V CB 0.409 32.231 31.823 -0.002 0.000 0.892 37 V HN 0.245 nan 8.190 nan 0.000 0.441 38 G N -1.303 107.277 108.800 -0.366 0.000 2.273 38 G HA2 -0.171 3.804 3.960 0.024 0.000 0.162 38 G HA3 -0.171 3.804 3.960 0.024 0.000 0.162 38 G C -0.289 174.295 174.900 -0.526 0.000 1.006 38 G CA -0.190 44.647 45.100 -0.437 0.000 0.704 38 G HN 0.461 nan 8.290 nan 0.000 0.487 39 Y N 1.348 121.204 120.300 -0.740 0.000 2.610 39 Y HA 0.472 5.037 4.550 0.024 0.000 0.332 39 Y C 1.782 177.652 175.900 -0.050 0.000 1.201 39 Y CA 0.136 58.059 58.100 -0.295 0.000 1.465 39 Y CB 0.646 38.999 38.460 -0.179 0.000 1.283 39 Y HN 0.004 nan 8.280 nan 0.000 0.563 40 R N 0.748 121.393 120.500 0.240 0.000 2.419 40 R HA 0.043 4.398 4.340 0.024 0.000 0.235 40 R C -0.310 176.186 176.300 0.327 0.000 0.899 40 R CA 0.020 56.256 56.100 0.226 0.000 1.048 40 R CB 0.153 30.564 30.300 0.185 0.000 1.182 40 R HN 0.762 nan 8.270 nan 0.000 0.544 41 H N 1.016 120.241 119.070 0.260 0.000 2.481 41 H HA 0.391 4.961 4.556 0.024 0.000 0.333 41 H C -0.871 174.615 175.328 0.263 0.000 1.066 41 H CA -0.596 55.624 56.048 0.287 0.000 1.209 41 H CB 0.996 30.902 29.762 0.240 0.000 1.445 41 H HN -0.203 nan 8.280 nan 0.000 0.488 42 I N 4.474 125.289 120.570 0.408 0.000 2.465 42 I HA 0.103 4.288 4.170 0.024 0.000 0.291 42 I C -0.422 175.861 176.117 0.276 0.000 1.014 42 I CA -0.634 60.797 61.300 0.218 0.000 1.093 42 I CB 1.502 39.582 38.000 0.134 0.000 1.267 42 I HN 0.743 nan 8.210 nan 0.000 0.431 43 D N 5.029 125.540 120.400 0.184 0.000 2.329 43 D HA 0.498 5.153 4.640 0.024 0.000 0.232 43 D C -0.802 175.626 176.300 0.214 0.000 1.088 43 D CA 0.067 54.199 54.000 0.221 0.000 0.835 43 D CB 0.954 41.875 40.800 0.200 0.000 1.078 43 D HN 0.496 nan 8.370 nan 0.000 0.495 44 C N 2.912 122.300 119.300 0.146 0.000 2.630 44 C HA 1.036 5.510 4.460 0.024 0.000 0.346 44 C C -0.220 174.662 174.990 -0.180 0.000 1.245 44 C CA -0.520 58.554 59.018 0.093 0.000 1.804 44 C CB 0.982 28.759 27.740 0.061 0.000 2.279 44 C HN 0.800 nan 8.230 nan 0.000 0.498 45 A N -0.740 121.837 122.820 -0.405 0.000 2.577 45 A HA 0.559 4.893 4.320 0.024 0.000 0.297 45 A C -0.012 177.384 177.584 -0.313 0.000 1.060 45 A CA -0.268 51.407 52.037 -0.604 0.000 0.697 45 A CB 0.217 18.371 19.000 -1.409 0.000 1.281 45 A HN 1.060 nan 8.150 nan 0.000 0.402 46 H N 1.673 120.630 119.070 -0.189 0.000 2.353 46 H HA -0.132 4.438 4.556 0.024 0.000 0.298 46 H C 1.612 176.784 175.328 -0.260 0.000 1.103 46 H CA 3.131 59.109 56.048 -0.117 0.000 1.293 46 H CB 0.271 30.017 29.762 -0.025 0.000 1.372 46 H HN 0.452 nan 8.280 nan 0.000 0.501 47 V N 0.163 119.696 119.914 -0.635 0.000 2.720 47 V HA -0.224 3.910 4.120 0.024 0.000 0.256 47 V C 1.351 177.210 176.094 -0.392 0.000 1.082 47 V CA 1.476 63.106 62.300 -1.115 0.000 1.101 47 V CB -0.763 30.095 31.823 -1.607 0.000 0.693 47 V HN 0.521 nan 8.190 nan 0.000 0.479 48 Y N -0.346 119.828 120.300 -0.210 0.000 2.509 48 Y HA 0.114 4.680 4.550 0.026 0.000 0.293 48 Y C 1.689 177.593 175.900 0.007 0.000 1.133 48 Y CA -0.289 57.807 58.100 -0.007 0.000 1.283 48 Y CB -0.546 37.973 38.460 0.099 0.000 1.001 48 Y HN 0.320 nan 8.280 nan 0.000 0.555 49 Q N 0.482 120.329 119.800 0.077 0.000 2.487 49 Q HA -0.270 4.084 4.340 0.024 0.000 0.279 49 Q C -0.042 176.015 176.000 0.096 0.000 1.228 49 Q CA 1.174 57.017 55.803 0.066 0.000 0.873 49 Q CB -2.519 26.290 28.738 0.119 0.000 1.260 49 Q HN 0.952 nan 8.270 nan 0.000 0.471 50 N N -3.013 115.753 118.700 0.110 0.000 2.142 50 N HA 0.122 4.877 4.740 0.024 0.000 0.233 50 N C 0.590 176.153 175.510 0.088 0.000 1.335 50 N CA -0.356 52.752 53.050 0.096 0.000 0.837 50 N CB 0.409 38.958 38.487 0.102 0.000 1.238 50 N HN 0.054 nan 8.380 nan 0.000 0.501 51 E N 1.186 121.439 120.200 0.089 0.000 2.150 51 E HA -0.073 4.292 4.350 0.024 0.000 0.193 51 E C 1.074 177.706 176.600 0.053 0.000 0.985 51 E CA 0.670 57.115 56.400 0.074 0.000 0.814 51 E CB 0.009 29.758 29.700 0.082 0.000 0.752 51 E HN 0.373 nan 8.360 nan 0.000 0.466 52 N N 1.177 119.911 118.700 0.057 0.000 2.061 52 N HA -0.191 4.563 4.740 0.024 0.000 0.193 52 N C 1.673 177.200 175.510 0.029 0.000 1.030 52 N CA 1.332 54.406 53.050 0.040 0.000 0.856 52 N CB -0.119 38.395 38.487 0.045 0.000 1.023 52 N HN 0.170 nan 8.380 nan 0.000 0.424 53 E N 0.239 120.459 120.200 0.033 0.000 2.152 53 E HA -0.023 4.342 4.350 0.024 0.000 0.192 53 E C 2.098 178.708 176.600 0.017 0.000 0.983 53 E CA 0.208 56.622 56.400 0.023 0.000 0.818 53 E CB -0.084 29.631 29.700 0.025 0.000 0.758 53 E HN 0.083 nan 8.360 nan 0.000 0.467 54 V N 0.190 120.119 119.914 0.026 0.000 2.358 54 V HA -0.149 3.985 4.120 0.024 0.000 0.246 54 V C 2.210 178.308 176.094 0.007 0.000 1.047 54 V CA 1.932 64.244 62.300 0.020 0.000 1.035 54 V CB -0.911 30.934 31.823 0.038 0.000 0.658 54 V HN 0.428 nan 8.190 nan 0.000 0.452 55 G N -0.252 108.552 108.800 0.006 0.000 2.422 55 G HA2 -0.190 3.784 3.960 0.024 0.000 0.218 55 G HA3 -0.190 3.784 3.960 0.024 0.000 0.218 55 G C 1.674 176.570 174.900 -0.006 0.000 1.146 55 G CA 1.149 46.245 45.100 -0.006 0.000 0.769 55 G HN 0.356 nan 8.290 nan 0.000 0.547 56 V N 1.675 121.589 119.914 0.000 0.000 2.231 56 V HA -0.221 3.914 4.120 0.024 0.000 0.248 56 V C 3.358 179.449 176.094 -0.005 0.000 1.054 56 V CA 2.293 64.593 62.300 -0.001 0.000 1.015 56 V CB -1.012 30.812 31.823 0.002 0.000 0.638 56 V HN 0.479 nan 8.190 nan 0.000 0.444 57 A N -0.438 122.378 122.820 -0.007 0.000 1.902 57 A HA -0.185 4.150 4.320 0.024 0.000 0.217 57 A C 2.166 179.743 177.584 -0.012 0.000 1.181 57 A CA 2.060 54.091 52.037 -0.011 0.000 0.623 57 A CB -0.576 18.414 19.000 -0.017 0.000 0.818 57 A HN 0.543 nan 8.150 nan 0.000 0.443 58 I N -1.053 119.510 120.570 -0.012 0.000 2.252 58 I HA -0.276 3.909 4.170 0.024 0.000 0.245 58 I C 2.801 178.910 176.117 -0.013 0.000 1.102 58 I CA 1.666 62.958 61.300 -0.013 0.000 1.385 58 I CB -0.368 37.620 38.000 -0.020 0.000 1.064 58 I HN 0.474 nan 8.210 nan 0.000 0.414 59 Q N 0.803 120.594 119.800 -0.014 0.000 2.124 59 Q HA -0.286 4.069 4.340 0.024 0.000 0.202 59 Q C 2.096 178.091 176.000 -0.007 0.000 0.977 59 Q CA 1.975 57.771 55.803 -0.012 0.000 0.850 59 Q CB 0.031 28.763 28.738 -0.011 0.000 0.901 59 Q HN 0.496 nan 8.270 nan 0.000 0.429 60 E N 0.188 120.384 120.200 -0.007 0.000 2.038 60 E HA -0.226 4.139 4.350 0.024 0.000 0.195 60 E C 1.733 178.330 176.600 -0.005 0.000 1.000 60 E CA 1.336 57.733 56.400 -0.006 0.000 0.803 60 E CB 0.093 29.789 29.700 -0.007 0.000 0.750 60 E HN 0.069 nan 8.360 nan 0.000 0.448 61 K N 0.344 120.741 120.400 -0.006 0.000 2.209 61 K HA -0.093 4.241 4.320 0.024 0.000 0.204 61 K C 2.270 178.869 176.600 -0.001 0.000 1.048 61 K CA 0.782 57.067 56.287 -0.005 0.000 0.940 61 K CB -0.261 32.235 32.500 -0.006 0.000 0.729 61 K HN 0.324 nan 8.250 nan 0.000 0.451 62 L N 0.305 121.527 121.223 -0.002 0.000 2.017 62 L HA -0.179 4.176 4.340 0.024 0.000 0.208 62 L C 2.499 179.369 176.870 0.001 0.000 1.073 62 L CA 1.107 55.947 54.840 0.001 0.000 0.745 62 L CB -0.328 41.730 42.059 -0.002 0.000 0.894 62 L HN 0.010 nan 8.230 nan 0.000 0.432 63 R N 0.486 120.985 120.500 -0.001 0.000 2.083 63 R HA -0.152 4.203 4.340 0.024 0.000 0.237 63 R C 2.084 178.384 176.300 0.000 0.000 1.137 63 R CA 1.295 57.395 56.100 -0.000 0.000 0.951 63 R CB -0.588 29.711 30.300 -0.002 0.000 0.851 63 R HN 0.389 nan 8.270 nan 0.000 0.434 64 E N 0.600 120.799 120.200 -0.000 0.000 2.409 64 E HA -0.139 4.226 4.350 0.024 0.000 0.198 64 E C -0.145 176.456 176.600 0.001 0.000 1.024 64 E CA 0.439 56.839 56.400 -0.000 0.000 0.861 64 E CB 0.074 29.773 29.700 -0.002 0.000 0.788 64 E HN 0.347 nan 8.360 nan 0.000 0.521 65 Q N -1.485 118.317 119.800 0.003 0.000 2.504 65 Q HA -0.176 4.178 4.340 0.024 0.000 0.274 65 Q C 0.827 176.830 176.000 0.005 0.000 1.103 65 Q CA 0.276 56.081 55.803 0.004 0.000 0.962 65 Q CB -2.001 26.740 28.738 0.004 0.000 1.322 65 Q HN 0.180 nan 8.270 nan 0.000 0.500 66 V N -0.957 118.959 119.914 0.004 0.000 2.535 66 V HA -0.004 4.130 4.120 0.024 0.000 0.246 66 V C 1.018 177.117 176.094 0.008 0.000 1.045 66 V CA 1.565 63.868 62.300 0.004 0.000 1.058 66 V CB 0.742 32.565 31.823 0.000 0.000 0.689 66 V HN 0.397 nan 8.190 nan 0.000 0.461 67 V N -1.656 118.265 119.914 0.011 0.000 3.147 67 V HA 0.644 4.779 4.120 0.024 0.000 0.306 67 V C -1.044 175.062 176.094 0.019 0.000 1.209 67 V CA -1.287 61.024 62.300 0.018 0.000 1.023 67 V CB 2.113 33.949 31.823 0.022 0.000 1.059 67 V HN 0.451 nan 8.190 nan 0.000 0.435 68 K N 0.741 121.158 120.400 0.027 0.000 2.221 68 K HA 0.698 5.032 4.320 0.024 0.000 0.243 68 K C 0.617 177.241 176.600 0.040 0.000 0.968 68 K CA -0.937 55.368 56.287 0.030 0.000 0.846 68 K CB 2.359 34.878 32.500 0.031 0.000 1.141 68 K HN 0.557 nan 8.250 nan 0.000 0.434 69 R N 1.380 121.904 120.500 0.041 0.000 2.119 69 R HA -0.206 4.149 4.340 0.024 0.000 0.246 69 R C 1.000 177.354 176.300 0.091 0.000 1.146 69 R CA 2.292 58.420 56.100 0.047 0.000 0.962 69 R CB -0.596 29.745 30.300 0.069 0.000 0.863 69 R HN 0.880 nan 8.270 nan 0.000 0.442 70 E N 0.066 120.332 120.200 0.110 0.000 2.265 70 E HA -0.145 4.219 4.350 0.024 0.000 0.196 70 E C 1.555 178.223 176.600 0.113 0.000 0.996 70 E CA 1.499 57.975 56.400 0.126 0.000 0.832 70 E CB -0.041 29.708 29.700 0.082 0.000 0.756 70 E HN 0.578 nan 8.360 nan 0.000 0.491 71 E N 0.003 120.257 120.200 0.091 0.000 2.371 71 E HA 0.053 4.418 4.350 0.024 0.000 0.194 71 E C 0.038 176.711 176.600 0.122 0.000 1.012 71 E CA 0.006 56.462 56.400 0.094 0.000 0.860 71 E CB 0.214 29.955 29.700 0.068 0.000 0.811 71 E HN 0.217 nan 8.360 nan 0.000 0.502 72 L N 0.696 121.983 121.223 0.106 0.000 2.357 72 L HA 0.318 4.673 4.340 0.024 0.000 0.273 72 L C -0.451 176.513 176.870 0.156 0.000 1.080 72 L CA -0.646 54.265 54.840 0.119 0.000 0.803 72 L CB 0.715 42.804 42.059 0.050 0.000 1.174 72 L HN -0.046 nan 8.230 nan 0.000 0.443 73 F N 3.996 123.981 119.950 0.058 0.000 2.366 73 F HA 0.475 5.016 4.527 0.024 0.000 0.366 73 F C -0.511 175.314 175.800 0.042 0.000 1.096 73 F CA -0.625 57.388 58.000 0.020 0.000 1.060 73 F CB 0.669 39.651 39.000 -0.030 0.000 1.282 73 F HN 0.122 nan 8.300 nan 0.000 0.450 74 I N 6.950 127.398 120.570 -0.203 0.000 2.339 74 I HA 0.342 4.527 4.170 0.024 0.000 0.290 74 I C -0.505 175.539 176.117 -0.123 0.000 0.994 74 I CA -0.887 60.372 61.300 -0.068 0.000 1.191 74 I CB 1.331 39.255 38.000 -0.127 0.000 1.343 74 I HN 0.120 nan 8.210 nan 0.000 0.458 75 V N 5.499 125.456 119.914 0.072 0.000 2.435 75 V HA 0.546 4.680 4.120 0.024 0.000 0.290 75 V C 0.302 176.442 176.094 0.077 0.000 1.030 75 V CA -0.254 62.102 62.300 0.094 0.000 0.881 75 V CB 1.682 33.651 31.823 0.244 0.000 0.983 75 V HN 0.884 nan 8.190 nan 0.000 0.445 76 S N 3.781 119.539 115.700 0.097 0.000 2.740 76 S HA 0.765 5.249 4.470 0.024 0.000 0.300 76 S C -1.165 173.451 174.600 0.027 0.000 1.147 76 S CA -0.853 57.400 58.200 0.089 0.000 0.871 76 S CB 1.840 65.130 63.200 0.151 0.000 1.173 76 S HN 0.735 nan 8.310 nan 0.000 0.510 77 K N 1.239 121.553 120.400 -0.142 0.000 2.422 77 K HA 0.449 4.784 4.320 0.024 0.000 0.251 77 K C -1.561 174.899 176.600 -0.234 0.000 0.933 77 K CA -0.819 55.249 56.287 -0.365 0.000 0.798 77 K CB 1.935 34.127 32.500 -0.513 0.000 1.238 77 K HN 0.423 nan 8.250 nan 0.000 0.428 78 L N 3.690 124.630 121.223 -0.472 0.000 2.385 78 L HA 0.172 4.527 4.340 0.024 0.000 0.281 78 L C -0.170 176.845 176.870 0.242 0.000 1.106 78 L CA -0.022 54.746 54.840 -0.119 0.000 0.856 78 L CB 0.122 42.009 42.059 -0.287 0.000 1.186 78 L HN 0.649 nan 8.230 nan 0.000 0.453 79 W N 5.873 127.318 121.300 0.242 0.000 2.112 79 W HA 0.045 4.727 4.660 0.035 0.000 0.349 79 W C 0.819 177.453 176.519 0.191 0.000 1.289 79 W CA -0.817 56.664 57.345 0.226 0.000 1.256 79 W CB 1.103 30.695 29.460 0.220 0.000 1.148 79 W HN 0.667 nan 8.180 nan 0.000 0.590 80 C N 1.594 119.974 119.300 -1.534 0.000 2.410 80 C HA -0.204 4.271 4.460 0.024 0.000 0.281 80 C C 2.486 176.889 174.990 -0.978 0.000 1.318 80 C CA 1.866 59.937 59.018 -1.578 0.000 1.776 80 C CB -1.801 24.208 27.740 -2.885 0.000 1.942 80 C HN 0.741 nan 8.230 nan 0.000 0.508 81 T N -3.373 110.800 114.554 -0.634 0.000 3.148 81 T HA 0.026 4.391 4.350 0.024 0.000 0.253 81 T C 0.502 174.956 174.700 -0.409 0.000 1.134 81 T CA 0.646 62.534 62.100 -0.354 0.000 1.051 81 T CB -0.510 68.247 68.868 -0.185 0.000 0.959 81 T HN 0.618 nan 8.240 nan 0.000 0.525 82 Y N -0.287 120.072 120.300 0.097 0.000 2.716 82 Y HA 0.417 4.980 4.550 0.022 0.000 0.260 82 Y C 1.653 177.659 175.900 0.177 0.000 1.141 82 Y CA -1.345 56.844 58.100 0.148 0.000 1.168 82 Y CB -0.404 38.158 38.460 0.169 0.000 1.189 82 Y HN 0.417 nan 8.280 nan 0.000 0.549 83 H N -0.439 118.661 119.070 0.050 0.000 2.529 83 H HA 0.003 4.567 4.556 0.012 0.000 0.277 83 H C 0.219 175.582 175.328 0.058 0.000 0.999 83 H CA 0.023 56.094 56.048 0.039 0.000 1.256 83 H CB 0.480 30.230 29.762 -0.020 0.000 1.402 83 H HN 0.295 nan 8.280 nan 0.000 0.566 84 E N 1.229 121.537 120.200 0.180 0.000 2.452 84 E HA -0.063 4.301 4.350 0.024 0.000 0.261 84 E C 0.952 177.616 176.600 0.107 0.000 0.987 84 E CA 0.158 56.630 56.400 0.121 0.000 0.926 84 E CB 0.682 30.441 29.700 0.098 0.000 0.934 84 E HN 0.297 nan 8.360 nan 0.000 0.452 85 K N 1.664 122.111 120.400 0.078 0.000 2.152 85 K HA -0.120 4.214 4.320 0.024 0.000 0.206 85 K C 1.738 178.370 176.600 0.054 0.000 1.048 85 K CA 1.264 57.585 56.287 0.058 0.000 0.933 85 K CB 0.000 32.527 32.500 0.045 0.000 0.721 85 K HN 0.613 nan 8.250 nan 0.000 0.447 86 G N 0.504 109.340 108.800 0.059 0.000 2.848 86 G HA2 -0.062 3.913 3.960 0.024 0.000 0.208 86 G HA3 -0.062 3.913 3.960 0.024 0.000 0.208 86 G C 1.193 176.137 174.900 0.072 0.000 1.152 86 G CA 0.139 45.272 45.100 0.054 0.000 0.789 86 G HN 0.105 nan 8.290 nan 0.000 0.531 87 L N -0.216 121.071 121.223 0.107 0.000 2.556 87 L HA 0.146 4.501 4.340 0.024 0.000 0.226 87 L C 2.504 179.453 176.870 0.132 0.000 1.089 87 L CA -0.116 54.818 54.840 0.157 0.000 0.864 87 L CB 0.187 42.400 42.059 0.255 0.000 1.067 87 L HN -0.003 nan 8.230 nan 0.000 0.477 88 V N 0.755 120.731 119.914 0.102 0.000 2.295 88 V HA -0.309 3.826 4.120 0.024 0.000 0.246 88 V C 2.593 178.703 176.094 0.027 0.000 1.049 88 V CA 2.032 64.383 62.300 0.085 0.000 1.024 88 V CB -0.427 31.434 31.823 0.063 0.000 0.648 88 V HN 0.425 nan 8.190 nan 0.000 0.447 89 K N 0.228 120.625 120.400 -0.005 0.000 2.057 89 K HA -0.150 4.185 4.320 0.024 0.000 0.207 89 K C 2.164 178.718 176.600 -0.077 0.000 1.049 89 K CA 1.684 57.941 56.287 -0.051 0.000 0.931 89 K CB -0.655 31.819 32.500 -0.042 0.000 0.714 89 K HN 0.483 nan 8.250 nan 0.000 0.440 90 G N 0.199 108.969 108.800 -0.051 0.000 2.422 90 G HA2 -0.257 3.717 3.960 0.024 0.000 0.218 90 G HA3 -0.257 3.717 3.960 0.024 0.000 0.218 90 G C 1.545 176.348 174.900 -0.160 0.000 1.146 90 G CA 0.900 45.956 45.100 -0.073 0.000 0.769 90 G HN 0.444 nan 8.290 nan 0.000 0.547 91 A N -0.203 122.495 122.820 -0.204 0.000 1.930 91 A HA -0.077 4.258 4.320 0.024 0.000 0.217 91 A C 2.574 179.996 177.584 -0.269 0.000 1.175 91 A CA 1.766 53.554 52.037 -0.415 0.000 0.627 91 A CB -1.132 17.570 19.000 -0.498 0.000 0.815 91 A HN 0.521 nan 8.150 nan 0.000 0.443 92 C N -0.477 118.705 119.300 -0.197 0.000 2.446 92 C HA -0.106 4.369 4.460 0.024 0.000 0.277 92 C C 2.726 177.524 174.990 -0.320 0.000 1.275 92 C CA 1.547 60.319 59.018 -0.409 0.000 1.727 92 C CB -1.367 26.038 27.740 -0.559 0.000 2.010 92 C HN 0.669 nan 8.230 nan 0.000 0.486 93 Q N 0.238 119.904 119.800 -0.223 0.000 2.167 93 Q HA -0.195 4.159 4.340 0.024 0.000 0.202 93 Q C 2.149 178.062 176.000 -0.145 0.000 0.970 93 Q CA 1.575 57.279 55.803 -0.166 0.000 0.855 93 Q CB -0.196 28.471 28.738 -0.118 0.000 0.911 93 Q HN 0.593 nan 8.270 nan 0.000 0.438 94 K N 0.645 120.945 120.400 -0.168 0.000 2.057 94 K HA -0.083 4.252 4.320 0.024 0.000 0.206 94 K C 1.937 178.472 176.600 -0.109 0.000 1.050 94 K CA 1.746 57.949 56.287 -0.142 0.000 0.935 94 K CB -0.585 31.783 32.500 -0.220 0.000 0.715 94 K HN -0.030 nan 8.250 nan 0.000 0.439 95 T N 1.410 115.876 114.554 -0.147 0.000 2.684 95 T HA -0.098 4.267 4.350 0.024 0.000 0.267 95 T C 1.672 176.318 174.700 -0.090 0.000 1.036 95 T CA 1.671 63.726 62.100 -0.075 0.000 1.148 95 T CB -0.258 68.566 68.868 -0.073 0.000 0.863 95 T HN 0.149 nan 8.240 nan 0.000 0.436 96 L N 0.674 121.811 121.223 -0.144 0.000 2.079 96 L HA -0.128 4.226 4.340 0.024 0.000 0.210 96 L C 2.839 179.657 176.870 -0.088 0.000 1.081 96 L CA 1.276 56.035 54.840 -0.135 0.000 0.752 96 L CB -0.523 41.443 42.059 -0.155 0.000 0.896 96 L HN 0.302 nan 8.230 nan 0.000 0.433 97 S N -0.407 115.251 115.700 -0.071 0.000 2.357 97 S HA -0.182 4.302 4.470 0.024 0.000 0.221 97 S C 1.631 176.217 174.600 -0.023 0.000 1.031 97 S CA 1.432 59.606 58.200 -0.042 0.000 0.982 97 S CB -0.145 63.034 63.200 -0.035 0.000 0.853 97 S HN 0.373 nan 8.310 nan 0.000 0.458 98 D N 1.425 121.820 120.400 -0.007 0.000 2.123 98 D HA -0.040 4.614 4.640 0.024 0.000 0.196 98 D C 1.772 178.074 176.300 0.004 0.000 0.992 98 D CA 1.009 55.020 54.000 0.019 0.000 0.833 98 D CB -0.413 40.422 40.800 0.059 0.000 0.954 98 D HN 0.400 nan 8.370 nan 0.000 0.455 99 L N -0.206 121.007 121.223 -0.017 0.000 2.551 99 L HA -0.011 4.344 4.340 0.024 0.000 0.228 99 L C 0.393 177.237 176.870 -0.044 0.000 1.153 99 L CA 0.234 55.055 54.840 -0.032 0.000 0.851 99 L CB -0.288 41.736 42.059 -0.058 0.000 0.959 99 L HN -0.016 nan 8.230 nan 0.000 0.451 100 K N 0.151 120.526 120.400 -0.041 0.000 3.035 100 K HA -0.182 4.152 4.320 0.024 0.000 0.262 100 K C -0.529 176.036 176.600 -0.057 0.000 1.024 100 K CA 0.580 56.844 56.287 -0.040 0.000 0.748 100 K CB -1.767 30.717 32.500 -0.025 0.000 1.247 100 K HN 0.265 nan 8.250 nan 0.000 0.482 101 L N -0.376 120.796 121.223 -0.086 0.000 2.334 101 L HA 0.321 4.675 4.340 0.024 0.000 0.270 101 L C 0.956 177.769 176.870 -0.096 0.000 1.018 101 L CA -0.871 53.895 54.840 -0.124 0.000 0.811 101 L CB 1.242 43.171 42.059 -0.217 0.000 1.271 101 L HN -0.007 nan 8.230 nan 0.000 0.443 102 D N -0.462 119.904 120.400 -0.057 0.000 2.389 102 D HA 0.095 4.750 4.640 0.024 0.000 0.206 102 D C -0.604 175.752 176.300 0.094 0.000 1.055 102 D CA 0.769 54.783 54.000 0.023 0.000 0.856 102 D CB 0.576 41.420 40.800 0.074 0.000 0.957 102 D HN 0.446 nan 8.370 nan 0.000 0.509 103 Y N -1.546 118.682 120.300 -0.119 0.000 2.609 103 Y HA 0.573 5.137 4.550 0.023 0.000 0.336 103 Y C -1.499 174.298 175.900 -0.172 0.000 1.129 103 Y CA -1.432 56.576 58.100 -0.153 0.000 1.040 103 Y CB 0.841 39.216 38.460 -0.143 0.000 1.310 103 Y HN -0.369 nan 8.280 nan 0.000 0.460 104 L N 2.532 123.621 121.223 -0.222 0.000 2.334 104 L HA 0.374 4.728 4.340 0.024 0.000 0.275 104 L C 0.281 177.036 176.870 -0.192 0.000 1.036 104 L CA -0.681 53.979 54.840 -0.300 0.000 0.807 104 L CB 1.435 43.353 42.059 -0.235 0.000 1.231 104 L HN 0.831 nan 8.230 nan 0.000 0.438 105 D N 1.273 121.438 120.400 -0.393 0.000 2.194 105 D HA 0.034 4.688 4.640 0.024 0.000 0.204 105 D C -0.067 175.939 176.300 -0.489 0.000 0.964 105 D CA 1.338 55.004 54.000 -0.556 0.000 0.846 105 D CB 0.700 40.680 40.800 -1.367 0.000 0.962 105 D HN 0.090 nan 8.370 nan 0.000 0.490 106 L N -0.109 120.902 121.223 -0.353 0.000 2.526 106 L HA 0.332 4.686 4.340 0.024 0.000 0.263 106 L C -2.093 174.809 176.870 0.053 0.000 0.943 106 L CA -0.887 53.903 54.840 -0.083 0.000 0.859 106 L CB 2.204 44.310 42.059 0.078 0.000 1.313 106 L HN -0.234 nan 8.230 nan 0.000 0.406 107 Y N 5.050 125.287 120.300 -0.105 0.000 2.338 107 Y HA 0.731 5.294 4.550 0.023 0.000 0.333 107 Y C -1.486 174.369 175.900 -0.075 0.000 0.968 107 Y CA -1.056 56.981 58.100 -0.104 0.000 1.123 107 Y CB 1.535 39.916 38.460 -0.133 0.000 1.165 107 Y HN 0.570 nan 8.280 nan 0.000 0.452 108 L N 6.583 127.626 121.223 -0.300 0.000 2.325 108 L HA 0.531 4.885 4.340 0.024 0.000 0.278 108 L C -0.307 176.341 176.870 -0.369 0.000 1.023 108 L CA -1.031 53.657 54.840 -0.253 0.000 0.811 108 L CB 1.890 43.843 42.059 -0.177 0.000 1.249 108 L HN 0.521 nan 8.230 nan 0.000 0.431 109 I N 1.941 122.384 120.570 -0.213 0.000 2.505 109 I HA -0.068 4.116 4.170 0.024 0.000 0.287 109 I C 1.344 177.465 176.117 0.006 0.000 1.104 109 I CA 0.236 61.458 61.300 -0.130 0.000 1.387 109 I CB 0.414 38.405 38.000 -0.014 0.000 1.404 109 I HN 0.728 nan 8.210 nan 0.000 0.528 110 H N 5.910 124.945 119.070 -0.058 0.000 2.326 110 H HA -0.061 4.509 4.556 0.023 0.000 0.301 110 H C -0.252 174.965 175.328 -0.185 0.000 1.081 110 H CA 1.107 57.131 56.048 -0.041 0.000 1.334 110 H CB 0.437 30.301 29.762 0.170 0.000 1.385 110 H HN 0.533 nan 8.280 nan 0.000 0.504 111 W N -1.243 120.097 121.300 0.067 0.000 3.033 111 W HA 0.264 4.935 4.660 0.019 0.000 0.336 111 W C -1.775 174.715 176.519 -0.049 0.000 1.173 111 W CA -2.202 55.096 57.345 -0.079 0.000 1.185 111 W CB 1.321 30.531 29.460 -0.416 0.000 1.425 111 W HN -0.119 nan 8.180 nan 0.000 0.536 112 P HA -0.054 nan 4.420 nan 0.000 0.229 112 P C 0.579 177.764 177.300 -0.191 0.000 1.160 112 P CA 1.032 63.899 63.100 -0.390 0.000 0.777 112 P CB -0.077 30.986 31.700 -1.062 0.000 0.814 113 T N -1.362 112.957 114.554 -0.393 0.000 2.752 113 T HA 0.497 4.861 4.350 0.024 0.000 0.295 113 T C 0.740 174.848 174.700 -0.987 0.000 0.923 113 T CA -0.683 60.914 62.100 -0.838 0.000 1.112 113 T CB 0.693 68.898 68.868 -1.105 0.000 0.884 113 T HN 0.025 nan 8.240 nan 0.000 0.525 114 G N 3.050 111.455 108.800 -0.658 0.000 2.372 114 G HA2 0.542 4.517 3.960 0.024 0.000 0.283 114 G HA3 0.542 4.517 3.960 0.024 0.000 0.283 114 G C -0.856 173.951 174.900 -0.155 0.000 1.177 114 G CA -0.601 44.007 45.100 -0.821 0.000 0.842 114 G HN 0.600 nan 8.290 nan 0.000 0.503 115 F N 0.271 119.959 119.950 -0.436 0.000 2.523 115 F HA 0.477 5.015 4.527 0.018 0.000 0.329 115 F C 0.731 176.419 175.800 -0.186 0.000 1.061 115 F CA -2.129 55.710 58.000 -0.269 0.000 0.967 115 F CB 1.771 40.553 39.000 -0.364 0.000 1.218 115 F HN 0.388 nan 8.300 nan 0.000 0.480 116 K N 4.289 124.742 120.400 0.088 0.000 2.491 116 K HA 0.046 4.380 4.320 0.024 0.000 0.279 116 K C -2.526 174.083 176.600 0.015 0.000 1.026 116 K CA -0.885 55.418 56.287 0.027 0.000 1.070 116 K CB 0.186 32.691 32.500 0.009 0.000 0.887 116 K HN 0.211 nan 8.250 nan 0.000 0.481 117 P HA 0.257 nan 4.420 nan 0.000 0.274 117 P C -0.210 177.086 177.300 -0.007 0.000 1.231 117 P CA -0.112 62.966 63.100 -0.037 0.000 0.790 117 P CB 1.246 32.936 31.700 -0.016 0.000 0.951 118 G N 1.089 109.882 108.800 -0.012 0.000 2.359 118 G HA2 0.027 4.002 3.960 0.024 0.000 0.293 118 G HA3 0.027 4.002 3.960 0.024 0.000 0.293 118 G C 0.176 175.088 174.900 0.020 0.000 1.300 118 G CA -0.534 44.576 45.100 0.016 0.000 0.888 118 G HN 0.225 nan 8.290 nan 0.000 0.541 119 K N 0.290 120.696 120.400 0.010 0.000 2.057 119 K HA 0.018 4.352 4.320 0.024 0.000 0.206 119 K C 0.942 177.459 176.600 -0.138 0.000 1.050 119 K CA 0.939 57.206 56.287 -0.033 0.000 0.935 119 K CB -0.220 32.261 32.500 -0.033 0.000 0.715 119 K HN 0.633 nan 8.250 nan 0.000 0.439 120 E N 1.116 121.282 120.200 -0.057 0.000 2.417 120 E HA -0.058 4.307 4.350 0.024 0.000 0.261 120 E C 0.789 177.487 176.600 0.164 0.000 1.000 120 E CA 0.066 56.458 56.400 -0.014 0.000 0.919 120 E CB 0.182 29.914 29.700 0.053 0.000 0.955 120 E HN -0.018 nan 8.360 nan 0.000 0.455 121 F N 0.839 120.936 119.950 0.246 0.000 2.367 121 F HA 0.038 4.578 4.527 0.021 0.000 0.298 121 F C 1.020 177.213 175.800 0.654 0.000 1.094 121 F CA 0.414 58.667 58.000 0.422 0.000 1.409 121 F CB 0.057 39.136 39.000 0.133 0.000 1.064 121 F HN 0.346 nan 8.300 nan 0.000 0.528 122 F N 2.342 122.566 119.950 0.458 0.000 2.710 122 F HA 0.392 4.937 4.527 0.030 0.000 0.345 122 F C -2.562 173.253 175.800 0.026 0.000 1.362 122 F CA -3.457 54.714 58.000 0.286 0.000 1.175 122 F CB 0.023 39.205 39.000 0.304 0.000 1.561 122 F HN -0.267 nan 8.300 nan 0.000 0.593 123 P HA 0.228 nan 4.420 nan 0.000 0.271 123 P C -0.761 176.537 177.300 -0.004 0.000 1.226 123 P CA 0.242 63.381 63.100 0.066 0.000 0.765 123 P CB 1.315 33.032 31.700 0.029 0.000 0.835 124 L N 2.906 124.133 121.223 0.006 0.000 2.330 124 L HA 0.448 4.803 4.340 0.024 0.000 0.271 124 L C 0.406 177.257 176.870 -0.031 0.000 1.013 124 L CA -1.101 53.721 54.840 -0.030 0.000 0.816 124 L CB 1.541 43.577 42.059 -0.038 0.000 1.287 124 L HN 0.343 nan 8.230 nan 0.000 0.435 125 D N 0.160 120.535 120.400 -0.042 0.000 2.198 125 D HA 0.152 4.807 4.640 0.024 0.000 0.245 125 D C 0.713 176.994 176.300 -0.032 0.000 1.079 125 D CA -0.555 53.424 54.000 -0.036 0.000 0.854 125 D CB 1.095 41.870 40.800 -0.041 0.000 1.148 125 D HN 0.576 nan 8.370 nan 0.000 0.456 126 E N 1.830 122.016 120.200 -0.024 0.000 2.986 126 E HA -0.448 3.916 4.350 0.024 0.000 0.215 126 E C 1.260 177.846 176.600 -0.023 0.000 0.977 126 E CA 2.381 58.768 56.400 -0.021 0.000 1.777 126 E CB -1.640 28.049 29.700 -0.019 0.000 1.681 126 E HN 0.555 nan 8.360 nan 0.000 0.405 127 S N 0.730 116.413 115.700 -0.027 0.000 2.653 127 S HA 0.141 4.626 4.470 0.024 0.000 0.233 127 S C 1.349 175.926 174.600 -0.038 0.000 0.970 127 S CA 1.560 59.742 58.200 -0.031 0.000 0.947 127 S CB -0.754 62.427 63.200 -0.032 0.000 0.771 127 S HN 0.802 nan 8.310 nan 0.000 0.538 128 G N 1.382 110.156 108.800 -0.043 0.000 2.179 128 G HA2 -0.241 3.733 3.960 0.024 0.000 0.257 128 G HA3 -0.241 3.733 3.960 0.024 0.000 0.257 128 G C -0.196 174.664 174.900 -0.066 0.000 1.010 128 G CA 0.201 45.267 45.100 -0.056 0.000 0.736 128 G HN 0.598 nan 8.290 nan 0.000 0.513 129 N N -0.443 118.221 118.700 -0.061 0.000 2.498 129 N HA 0.414 5.169 4.740 0.024 0.000 0.287 129 N C 0.305 175.766 175.510 -0.081 0.000 1.097 129 N CA -0.355 52.654 53.050 -0.068 0.000 0.973 129 N CB 2.334 40.783 38.487 -0.063 0.000 1.153 129 N HN 0.118 nan 8.380 nan 0.000 0.472 130 V N 1.971 121.826 119.914 -0.099 0.000 2.811 130 V HA 0.041 4.176 4.120 0.024 0.000 0.302 130 V C -0.066 175.923 176.094 -0.174 0.000 1.063 130 V CA -0.291 61.892 62.300 -0.195 0.000 1.088 130 V CB 1.074 32.641 31.823 -0.426 0.000 0.982 130 V HN 0.320 nan 8.190 nan 0.000 0.485 131 V N 9.694 129.495 119.914 -0.188 0.000 2.372 131 V HA 0.291 4.425 4.120 0.024 0.000 0.261 131 V C -1.849 174.192 176.094 -0.087 0.000 1.055 131 V CA -1.220 61.011 62.300 -0.115 0.000 0.930 131 V CB 0.674 32.453 31.823 -0.073 0.000 1.031 131 V HN 0.847 nan 8.190 nan 0.000 0.479 132 P HA 0.269 nan 4.420 nan 0.000 0.276 132 P C -0.353 176.948 177.300 0.003 0.000 1.261 132 P CA -0.272 62.831 63.100 0.005 0.000 0.800 132 P CB 1.025 32.523 31.700 -0.338 0.000 1.066 133 S N -1.421 114.303 115.700 0.040 0.000 2.593 133 S HA 0.291 4.776 4.470 0.024 0.000 0.297 133 S C -0.156 174.438 174.600 -0.010 0.000 1.112 133 S CA -0.653 57.550 58.200 0.004 0.000 1.043 133 S CB 0.763 63.965 63.200 0.003 0.000 1.054 133 S HN 0.354 nan 8.310 nan 0.000 0.516 134 D N 1.840 122.236 120.400 -0.007 0.000 2.608 134 D HA 0.280 4.934 4.640 0.024 0.000 0.224 134 D C 0.052 176.367 176.300 0.026 0.000 1.123 134 D CA 0.041 54.039 54.000 -0.003 0.000 1.030 134 D CB -0.662 40.136 40.800 -0.004 0.000 1.093 134 D HN 0.693 nan 8.370 nan 0.000 0.497 135 T N -0.133 114.448 114.554 0.046 0.000 2.906 135 T HA 0.581 4.946 4.350 0.024 0.000 0.295 135 T C -0.409 174.351 174.700 0.100 0.000 1.075 135 T CA -1.213 60.938 62.100 0.086 0.000 1.005 135 T CB 1.785 70.733 68.868 0.133 0.000 1.136 135 T HN 0.283 nan 8.240 nan 0.000 0.498 136 N N 1.135 119.899 118.700 0.107 0.000 2.262 136 N HA 0.341 5.095 4.740 0.024 0.000 0.295 136 N C 0.644 176.225 175.510 0.118 0.000 1.161 136 N CA -0.966 52.141 53.050 0.094 0.000 0.767 136 N CB 1.917 40.439 38.487 0.060 0.000 1.499 136 N HN 0.542 nan 8.380 nan 0.000 0.476 137 I N 0.676 121.306 120.570 0.100 0.000 2.194 137 I HA -0.313 3.872 4.170 0.024 0.000 0.246 137 I C 2.088 178.316 176.117 0.184 0.000 1.093 137 I CA 1.459 62.847 61.300 0.147 0.000 1.355 137 I CB -0.177 37.888 38.000 0.108 0.000 1.046 137 I HN 0.464 nan 8.210 nan 0.000 0.413 138 L N -0.204 121.101 121.223 0.136 0.000 2.093 138 L HA -0.189 4.166 4.340 0.024 0.000 0.208 138 L C 2.040 179.024 176.870 0.190 0.000 1.085 138 L CA 1.065 56.005 54.840 0.167 0.000 0.755 138 L CB -0.736 41.386 42.059 0.104 0.000 0.904 138 L HN 0.237 nan 8.230 nan 0.000 0.435 139 D N -0.444 120.037 120.400 0.135 0.000 2.149 139 D HA -0.119 4.536 4.640 0.024 0.000 0.201 139 D C 2.230 178.592 176.300 0.104 0.000 0.972 139 D CA 1.395 55.459 54.000 0.108 0.000 0.835 139 D CB -0.159 40.690 40.800 0.082 0.000 0.966 139 D HN 0.193 nan 8.370 nan 0.000 0.476 140 T N 0.282 114.903 114.554 0.112 0.000 2.746 140 T HA -0.166 4.198 4.350 0.024 0.000 0.267 140 T C 1.648 176.404 174.700 0.093 0.000 1.039 140 T CA 0.717 62.853 62.100 0.060 0.000 1.142 140 T CB -0.303 68.549 68.868 -0.026 0.000 0.866 140 T HN 0.372 nan 8.240 nan 0.000 0.444 141 W N 1.841 123.137 121.300 -0.006 0.000 2.338 141 W HA -0.167 4.500 4.660 0.012 0.000 0.304 141 W C 2.529 179.061 176.519 0.022 0.000 1.212 141 W CA 1.155 58.500 57.345 -0.000 0.000 1.264 141 W CB -0.339 29.133 29.460 0.020 0.000 1.142 141 W HN 0.299 nan 8.180 nan 0.000 0.512 142 A N 0.773 123.650 122.820 0.096 0.000 1.933 142 A HA -0.104 4.231 4.320 0.024 0.000 0.218 142 A C 2.096 179.633 177.584 -0.078 0.000 1.175 142 A CA 2.432 54.469 52.037 -0.000 0.000 0.628 142 A CB -1.215 17.826 19.000 0.068 0.000 0.814 142 A HN 0.318 nan 8.150 nan 0.000 0.444 143 A N -0.717 122.068 122.820 -0.057 0.000 1.898 143 A HA -0.092 4.243 4.320 0.024 0.000 0.216 143 A C 2.179 179.687 177.584 -0.128 0.000 1.181 143 A CA 1.805 53.806 52.037 -0.060 0.000 0.620 143 A CB -0.457 18.535 19.000 -0.015 0.000 0.819 143 A HN 0.447 nan 8.150 nan 0.000 0.442 144 M N -0.372 119.087 119.600 -0.236 0.000 2.117 144 M HA -0.137 4.358 4.480 0.024 0.000 0.262 144 M C 1.863 177.919 176.300 -0.407 0.000 1.065 144 M CA 1.424 56.518 55.300 -0.344 0.000 1.114 144 M CB -1.431 30.826 32.600 -0.572 0.000 1.361 144 M HN 0.528 nan 8.290 nan 0.000 0.408 145 E N 0.374 120.296 120.200 -0.463 0.000 2.118 145 E HA -0.204 4.160 4.350 0.024 0.000 0.195 145 E C 1.926 178.462 176.600 -0.106 0.000 0.992 145 E CA 1.119 57.375 56.400 -0.240 0.000 0.804 145 E CB -0.143 29.505 29.700 -0.086 0.000 0.741 145 E HN 0.582 nan 8.360 nan 0.000 0.458 146 E N 0.668 120.809 120.200 -0.098 0.000 2.085 146 E HA -0.202 4.163 4.350 0.024 0.000 0.194 146 E C 2.245 178.792 176.600 -0.089 0.000 0.994 146 E CA 0.790 57.154 56.400 -0.060 0.000 0.801 146 E CB -0.146 29.525 29.700 -0.049 0.000 0.743 146 E HN 0.290 nan 8.360 nan 0.000 0.453 147 L N 0.544 121.690 121.223 -0.128 0.000 2.042 147 L HA -0.217 4.138 4.340 0.024 0.000 0.210 147 L C 2.516 179.284 176.870 -0.171 0.000 1.076 147 L CA 0.927 55.680 54.840 -0.145 0.000 0.749 147 L CB -0.624 41.344 42.059 -0.151 0.000 0.893 147 L HN 0.062 nan 8.230 nan 0.000 0.432 148 V N -0.555 119.217 119.914 -0.238 0.000 2.307 148 V HA -0.260 3.874 4.120 0.024 0.000 0.245 148 V C 1.926 177.915 176.094 -0.176 0.000 1.045 148 V CA 1.845 63.957 62.300 -0.314 0.000 1.024 148 V CB -0.544 30.854 31.823 -0.708 0.000 0.651 148 V HN 0.410 nan 8.190 nan 0.000 0.449 149 D N 0.129 120.485 120.400 -0.073 0.000 2.350 149 D HA -0.107 4.547 4.640 0.024 0.000 0.216 149 D C 1.773 178.056 176.300 -0.029 0.000 0.968 149 D CA 0.808 54.815 54.000 0.011 0.000 0.894 149 D CB -0.071 40.773 40.800 0.073 0.000 0.909 149 D HN 0.646 nan 8.370 nan 0.000 0.520 150 E N -0.690 119.474 120.200 -0.061 0.000 2.476 150 E HA 0.276 4.641 4.350 0.024 0.000 0.196 150 E C 1.241 177.798 176.600 -0.073 0.000 1.029 150 E CA 0.189 56.553 56.400 -0.060 0.000 0.896 150 E CB 0.659 30.321 29.700 -0.062 0.000 1.012 150 E HN 0.128 nan 8.360 nan 0.000 0.475 151 G N 1.600 110.346 108.800 -0.090 0.000 2.168 151 G HA2 -0.323 3.652 3.960 0.024 0.000 0.263 151 G HA3 -0.323 3.652 3.960 0.024 0.000 0.263 151 G C 0.862 175.705 174.900 -0.094 0.000 0.977 151 G CA 0.428 45.467 45.100 -0.102 0.000 0.659 151 G HN 0.326 nan 8.290 nan 0.000 0.533 152 L N -0.432 120.729 121.223 -0.102 0.000 2.341 152 L HA 0.321 4.675 4.340 0.024 0.000 0.214 152 L C 1.323 178.135 176.870 -0.098 0.000 1.115 152 L CA 1.221 56.001 54.840 -0.100 0.000 0.820 152 L CB 0.149 42.118 42.059 -0.150 0.000 0.944 152 L HN 0.527 nan 8.230 nan 0.000 0.452 153 V N -4.804 115.037 119.914 -0.121 0.000 2.888 153 V HA 0.319 4.454 4.120 0.024 0.000 0.309 153 V C 0.210 176.229 176.094 -0.124 0.000 1.114 153 V CA -0.962 61.271 62.300 -0.112 0.000 0.940 153 V CB 2.072 33.804 31.823 -0.153 0.000 1.021 153 V HN 0.031 nan 8.190 nan 0.000 0.426 154 K N 2.358 122.708 120.400 -0.083 0.000 2.305 154 K HA 0.630 4.965 4.320 0.024 0.000 0.199 154 K C 0.591 177.110 176.600 -0.136 0.000 1.047 154 K CA 1.279 57.499 56.287 -0.112 0.000 0.976 154 K CB 0.636 33.097 32.500 -0.065 0.000 0.765 154 K HN 1.081 nan 8.250 nan 0.000 0.474 155 A N 1.202 123.951 122.820 -0.118 0.000 2.604 155 A HA 0.595 4.929 4.320 0.024 0.000 0.295 155 A C -1.280 176.261 177.584 -0.070 0.000 1.067 155 A CA -0.965 51.019 52.037 -0.089 0.000 0.683 155 A CB 1.039 20.052 19.000 0.021 0.000 1.281 155 A HN 0.217 nan 8.150 nan 0.000 0.407 156 I N -0.907 119.625 120.570 -0.063 0.000 2.740 156 I HA 1.001 5.186 4.170 0.024 0.000 0.303 156 I C 0.197 176.416 176.117 0.170 0.000 1.044 156 I CA -0.739 60.535 61.300 -0.044 0.000 1.064 156 I CB 2.267 40.063 38.000 -0.340 0.000 1.249 156 I HN 0.960 nan 8.210 nan 0.000 0.433 157 G N 4.158 113.062 108.800 0.174 0.000 2.731 157 G HA2 0.671 4.645 3.960 0.024 0.000 0.309 157 G HA3 0.671 4.645 3.960 0.024 0.000 0.309 157 G C -1.166 173.750 174.900 0.027 0.000 1.273 157 G CA -0.646 44.561 45.100 0.179 0.000 0.798 157 G HN 0.861 nan 8.290 nan 0.000 0.509 158 I N -2.541 117.896 120.570 -0.222 0.000 3.145 158 I HA 0.902 5.087 4.170 0.024 0.000 0.313 158 I C -1.155 174.779 176.117 -0.305 0.000 1.122 158 I CA -1.247 59.729 61.300 -0.539 0.000 0.987 158 I CB 1.503 38.644 38.000 -1.432 0.000 1.236 158 I HN 0.692 nan 8.210 nan 0.000 0.453 159 S N 2.298 117.880 115.700 -0.198 0.000 2.572 159 S HA 0.466 4.951 4.470 0.024 0.000 0.274 159 S C -0.313 174.288 174.600 0.002 0.000 1.150 159 S CA -0.370 57.792 58.200 -0.062 0.000 0.944 159 S CB 0.563 63.696 63.200 -0.112 0.000 1.071 159 S HN 0.855 nan 8.310 nan 0.000 0.479 160 N N 1.189 119.873 118.700 -0.027 0.000 2.741 160 N HA -0.149 4.606 4.740 0.024 0.000 0.251 160 N C -1.141 174.411 175.510 0.070 0.000 1.112 160 N CA 0.902 53.902 53.050 -0.082 0.000 0.750 160 N CB -1.465 36.559 38.487 -0.773 0.000 1.119 160 N HN 0.460 nan 8.380 nan 0.000 0.561 161 F N 1.892 121.775 119.950 -0.112 0.000 2.404 161 F HA 0.263 4.803 4.527 0.021 0.000 0.345 161 F C 1.417 177.190 175.800 -0.045 0.000 1.110 161 F CA -1.224 56.715 58.000 -0.101 0.000 1.130 161 F CB 0.639 39.582 39.000 -0.095 0.000 1.129 161 F HN 0.070 nan 8.300 nan 0.000 0.500 162 N N 1.953 120.665 118.700 0.021 0.000 2.347 162 N HA -0.012 4.742 4.740 0.024 0.000 0.253 162 N C 1.282 176.766 175.510 -0.044 0.000 1.274 162 N CA -0.073 52.982 53.050 0.009 0.000 0.941 162 N CB -0.017 38.424 38.487 -0.077 0.000 1.200 162 N HN 0.674 nan 8.380 nan 0.000 0.514 163 H N -0.143 118.757 119.070 -0.283 0.000 2.421 163 H HA -0.058 4.515 4.556 0.027 0.000 0.298 163 H C 1.254 176.273 175.328 -0.515 0.000 1.087 163 H CA 1.411 57.122 56.048 -0.562 0.000 1.330 163 H CB -0.308 28.825 29.762 -1.049 0.000 1.388 163 H HN 0.530 nan 8.280 nan 0.000 0.526 164 L N 0.438 121.079 121.223 -0.970 0.000 2.156 164 L HA -0.114 4.240 4.340 0.024 0.000 0.208 164 L C 2.881 179.562 176.870 -0.314 0.000 1.095 164 L CA 1.019 55.444 54.840 -0.691 0.000 0.770 164 L CB -0.348 41.354 42.059 -0.596 0.000 0.914 164 L HN 0.245 nan 8.230 nan 0.000 0.439 165 Q N -0.566 119.102 119.800 -0.220 0.000 2.172 165 Q HA -0.120 4.235 4.340 0.024 0.000 0.200 165 Q C 2.372 178.424 176.000 0.087 0.000 0.964 165 Q CA 1.083 56.836 55.803 -0.083 0.000 0.855 165 Q CB 0.001 28.627 28.738 -0.187 0.000 0.918 165 Q HN 0.348 nan 8.270 nan 0.000 0.444 166 V N 0.835 120.808 119.914 0.098 0.000 2.295 166 V HA -0.261 3.873 4.120 0.024 0.000 0.246 166 V C 2.052 178.169 176.094 0.037 0.000 1.049 166 V CA 2.056 64.412 62.300 0.094 0.000 1.024 166 V CB -0.476 31.493 31.823 0.243 0.000 0.648 166 V HN 0.313 nan 8.190 nan 0.000 0.447 167 E N -0.279 119.936 120.200 0.026 0.000 2.085 167 E HA -0.228 4.137 4.350 0.024 0.000 0.194 167 E C 2.226 178.806 176.600 -0.033 0.000 0.994 167 E CA 1.418 57.832 56.400 0.023 0.000 0.801 167 E CB -0.198 29.468 29.700 -0.055 0.000 0.743 167 E HN 0.312 nan 8.360 nan 0.000 0.453 168 M N -0.056 119.507 119.600 -0.062 0.000 2.088 168 M HA -0.219 4.276 4.480 0.024 0.000 0.256 168 M C 2.367 178.626 176.300 -0.069 0.000 1.071 168 M CA 1.581 56.848 55.300 -0.056 0.000 1.097 168 M CB -1.001 31.569 32.600 -0.049 0.000 1.315 168 M HN 0.250 nan 8.290 nan 0.000 0.406 169 I N -0.155 120.340 120.570 -0.126 0.000 2.179 169 I HA -0.318 3.867 4.170 0.024 0.000 0.242 169 I C 2.389 178.388 176.117 -0.196 0.000 1.088 169 I CA 0.999 62.137 61.300 -0.270 0.000 1.357 169 I CB -0.388 37.241 38.000 -0.617 0.000 1.051 169 I HN 0.251 nan 8.210 nan 0.000 0.409 170 L N 0.500 121.643 121.223 -0.132 0.000 2.079 170 L HA -0.217 4.138 4.340 0.024 0.000 0.210 170 L C 1.569 178.421 176.870 -0.031 0.000 1.081 170 L CA 1.314 56.113 54.840 -0.069 0.000 0.752 170 L CB -0.674 41.377 42.059 -0.014 0.000 0.896 170 L HN 0.365 nan 8.230 nan 0.000 0.433 171 N N -0.017 118.669 118.700 -0.024 0.000 2.336 171 N HA -0.006 4.748 4.740 0.024 0.000 0.189 171 N C 0.384 175.891 175.510 -0.004 0.000 1.113 171 N CA 0.185 53.230 53.050 -0.008 0.000 0.858 171 N CB 0.016 38.500 38.487 -0.004 0.000 0.970 171 N HN 0.225 nan 8.380 nan 0.000 0.471 172 K N 2.442 122.838 120.400 -0.007 0.000 2.466 172 K HA 0.013 4.348 4.320 0.024 0.000 0.278 172 K C -2.383 174.233 176.600 0.028 0.000 1.048 172 K CA -0.953 55.345 56.287 0.019 0.000 1.088 172 K CB 0.367 32.894 32.500 0.046 0.000 0.884 172 K HN -0.069 nan 8.250 nan 0.000 0.478 173 P HA 0.033 nan 4.420 nan 0.000 0.268 173 P C 0.120 177.438 177.300 0.031 0.000 1.204 173 P CA 0.465 63.579 63.100 0.023 0.000 0.768 173 P CB 0.866 32.577 31.700 0.018 0.000 0.842 174 G N 1.672 110.485 108.800 0.021 0.000 2.153 174 G HA2 -0.278 3.697 3.960 0.024 0.000 0.252 174 G HA3 -0.278 3.697 3.960 0.024 0.000 0.252 174 G C 0.024 174.944 174.900 0.035 0.000 0.994 174 G CA -0.304 44.808 45.100 0.020 0.000 0.698 174 G HN 0.591 nan 8.290 nan 0.000 0.521 175 L N -0.178 121.075 121.223 0.049 0.000 2.615 175 L HA 0.303 4.657 4.340 0.024 0.000 0.284 175 L C 1.490 178.377 176.870 0.028 0.000 1.237 175 L CA 0.919 55.814 54.840 0.091 0.000 0.905 175 L CB 0.511 42.617 42.059 0.079 0.000 1.149 175 L HN 0.115 nan 8.230 nan 0.000 0.499 176 K N 4.114 124.534 120.400 0.032 0.000 2.240 176 K HA 0.155 4.490 4.320 0.024 0.000 0.202 176 K C -0.534 175.786 176.600 -0.467 0.000 1.053 176 K CA 0.974 57.124 56.287 -0.227 0.000 0.973 176 K CB 0.132 32.499 32.500 -0.221 0.000 0.924 176 K HN 0.511 nan 8.250 nan 0.000 0.477 177 Y N 1.392 121.798 120.300 0.176 0.000 2.361 177 Y HA 0.323 4.886 4.550 0.021 0.000 0.337 177 Y C -0.051 176.078 175.900 0.381 0.000 0.965 177 Y CA -0.936 57.288 58.100 0.206 0.000 1.091 177 Y CB 1.579 40.103 38.460 0.107 0.000 1.182 177 Y HN -0.268 nan 8.280 nan 0.000 0.450 178 K N 4.258 124.870 120.400 0.352 0.000 2.154 178 K HA 0.331 4.665 4.320 0.024 0.000 0.264 178 K C -2.591 174.197 176.600 0.314 0.000 1.008 178 K CA -1.769 54.654 56.287 0.227 0.000 0.937 178 K CB 0.284 32.833 32.500 0.081 0.000 1.002 178 K HN 0.281 nan 8.250 nan 0.000 0.469 179 P HA -0.059 nan 4.420 nan 0.000 0.264 179 P C -0.488 176.863 177.300 0.086 0.000 1.193 179 P CA 0.263 63.429 63.100 0.110 0.000 0.763 179 P CB 0.929 32.460 31.700 -0.282 0.000 0.810 180 A N 3.329 126.226 122.820 0.128 0.000 1.984 180 A HA 0.177 4.511 4.320 0.024 0.000 0.214 180 A C 0.636 178.240 177.584 0.033 0.000 1.173 180 A CA 1.206 53.291 52.037 0.079 0.000 0.673 180 A CB 0.057 19.117 19.000 0.100 0.000 0.830 180 A HN 0.423 nan 8.150 nan 0.000 0.453 181 V N -0.049 119.879 119.914 0.023 0.000 2.888 181 V HA 0.295 4.430 4.120 0.024 0.000 0.309 181 V C -1.019 175.050 176.094 -0.042 0.000 1.114 181 V CA -0.897 61.403 62.300 -0.000 0.000 0.940 181 V CB 1.948 33.789 31.823 0.030 0.000 1.021 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 2.712 121.388 118.700 -0.039 0.000 2.479 182 N HA 0.360 5.115 4.740 0.024 0.000 0.261 182 N C -0.771 174.736 175.510 -0.004 0.000 0.979 182 N CA -0.439 52.581 53.050 -0.050 0.000 0.930 182 N CB 1.378 39.854 38.487 -0.020 0.000 1.172 182 N HN 0.799 nan 8.380 nan 0.000 0.499 183 Q N 5.706 125.512 119.800 0.010 0.000 2.331 183 Q HA 0.378 4.733 4.340 0.024 0.000 0.257 183 Q C -0.766 175.296 176.000 0.103 0.000 0.957 183 Q CA -0.537 55.314 55.803 0.080 0.000 0.923 183 Q CB 0.669 29.479 28.738 0.120 0.000 1.212 183 Q HN 0.671 nan 8.270 nan 0.000 0.443 184 I N -0.147 120.425 120.570 0.003 0.000 2.934 184 I HA 0.560 4.745 4.170 0.024 0.000 0.306 184 I C -0.636 175.067 176.117 -0.689 0.000 1.110 184 I CA -1.193 59.983 61.300 -0.205 0.000 1.019 184 I CB 2.090 40.025 38.000 -0.109 0.000 1.227 184 I HN 0.536 nan 8.210 nan 0.000 0.434 185 E N 2.861 122.399 120.200 -1.103 0.000 2.384 185 E HA 0.304 4.668 4.350 0.024 0.000 0.266 185 E C -1.529 174.750 176.600 -0.535 0.000 1.012 185 E CA -0.195 55.547 56.400 -1.097 0.000 0.901 185 E CB 1.094 30.363 29.700 -0.719 0.000 0.967 185 E HN 0.746 nan 8.360 nan 0.000 0.435 186 C N 6.676 125.739 119.300 -0.395 0.000 2.989 186 C HA 0.484 4.958 4.460 0.024 0.000 0.397 186 C C -1.494 173.400 174.990 -0.162 0.000 1.022 186 C CA -0.326 58.498 59.018 -0.325 0.000 1.232 186 C CB 0.339 27.956 27.740 -0.205 0.000 1.638 186 C HN 0.987 nan 8.230 nan 0.000 0.534 187 H N 2.382 121.525 119.070 0.122 0.000 2.887 187 H HA 0.350 4.920 4.556 0.024 0.000 0.290 187 H C -2.890 172.615 175.328 0.296 0.000 1.429 187 H CA -1.093 55.085 56.048 0.216 0.000 1.137 187 H CB 0.626 30.478 29.762 0.150 0.000 1.824 187 H HN 0.113 nan 8.280 nan 0.000 0.520 188 P HA -0.080 nan 4.420 nan 0.000 0.225 188 P C 0.609 178.172 177.300 0.439 0.000 1.148 188 P CA 1.196 64.457 63.100 0.269 0.000 0.779 188 P CB -0.100 31.569 31.700 -0.052 0.000 0.780 189 Y N -1.582 119.027 120.300 0.515 0.000 2.546 189 Y HA 0.301 4.865 4.550 0.024 0.000 0.287 189 Y C 1.038 177.191 175.900 0.421 0.000 1.158 189 Y CA -0.460 57.927 58.100 0.478 0.000 1.307 189 Y CB -0.402 38.377 38.460 0.532 0.000 1.036 189 Y HN -0.110 nan 8.280 nan 0.000 0.532 190 L N 0.333 121.772 121.223 0.360 0.000 2.492 190 L HA 0.285 4.640 4.340 0.024 0.000 0.259 190 L C 0.777 177.619 176.870 -0.046 0.000 1.229 190 L CA 0.081 54.943 54.840 0.038 0.000 0.903 190 L CB 0.457 42.387 42.059 -0.215 0.000 1.114 190 L HN 0.054 nan 8.230 nan 0.000 0.494 191 T N -1.984 112.608 114.554 0.063 0.000 3.081 191 T HA 0.051 4.415 4.350 0.024 0.000 0.255 191 T C 0.702 175.387 174.700 -0.025 0.000 1.113 191 T CA 0.272 62.409 62.100 0.063 0.000 1.082 191 T CB -0.066 68.889 68.868 0.145 0.000 0.939 191 T HN 0.526 nan 8.240 nan 0.000 0.506 192 Q N 0.437 120.217 119.800 -0.033 0.000 2.481 192 Q HA -0.238 4.117 4.340 0.024 0.000 0.272 192 Q C 0.729 176.696 176.000 -0.055 0.000 1.157 192 Q CA 0.962 56.739 55.803 -0.044 0.000 0.935 192 Q CB -1.833 26.862 28.738 -0.072 0.000 1.338 192 Q HN 0.769 nan 8.270 nan 0.000 0.494 193 E N 0.528 120.689 120.200 -0.064 0.000 2.058 193 E HA -0.198 4.166 4.350 0.024 0.000 0.194 193 E C 1.663 178.169 176.600 -0.157 0.000 0.997 193 E CA 1.471 57.813 56.400 -0.096 0.000 0.801 193 E CB 0.027 29.677 29.700 -0.084 0.000 0.746 193 E HN 0.408 nan 8.360 nan 0.000 0.450 194 K N 0.266 120.505 120.400 -0.268 0.000 2.057 194 K HA -0.135 4.199 4.320 0.024 0.000 0.206 194 K C 2.175 178.575 176.600 -0.334 0.000 1.050 194 K CA 0.673 56.613 56.287 -0.580 0.000 0.935 194 K CB -0.121 31.651 32.500 -1.212 0.000 0.715 194 K HN 0.031 nan 8.250 nan 0.000 0.439 195 L N 1.567 122.802 121.223 0.021 0.000 2.093 195 L HA -0.078 4.277 4.340 0.024 0.000 0.208 195 L C 1.847 178.835 176.870 0.197 0.000 1.085 195 L CA 1.394 56.426 54.840 0.320 0.000 0.755 195 L CB -0.218 42.015 42.059 0.289 0.000 0.904 195 L HN 0.124 nan 8.230 nan 0.000 0.435 196 I N -0.780 119.821 120.570 0.052 0.000 2.179 196 I HA -0.325 3.859 4.170 0.024 0.000 0.242 196 I C 2.594 178.710 176.117 -0.003 0.000 1.088 196 I CA 1.600 62.901 61.300 0.002 0.000 1.357 196 I CB -0.501 37.465 38.000 -0.057 0.000 1.051 196 I HN 0.460 nan 8.210 nan 0.000 0.409 197 Q N 0.587 120.373 119.800 -0.025 0.000 2.077 197 Q HA -0.298 4.057 4.340 0.024 0.000 0.206 197 Q C 2.350 178.364 176.000 0.024 0.000 0.989 197 Q CA 2.260 58.044 55.803 -0.032 0.000 0.853 197 Q CB -0.409 28.282 28.738 -0.078 0.000 0.907 197 Q HN 0.567 nan 8.270 nan 0.000 0.418 198 Y N 0.602 120.902 120.300 0.000 0.000 2.114 198 Y HA -0.267 4.297 4.550 0.023 0.000 0.284 198 Y C 2.460 178.396 175.900 0.061 0.000 1.143 198 Y CA 1.834 59.983 58.100 0.082 0.000 1.135 198 Y CB -0.821 37.785 38.460 0.244 0.000 0.980 198 Y HN 0.263 nan 8.280 nan 0.000 0.499 199 C N 0.759 120.012 119.300 -0.079 0.000 2.432 199 C HA -0.214 4.261 4.460 0.024 0.000 0.277 199 C C 2.637 177.496 174.990 -0.218 0.000 1.249 199 C CA 1.511 60.401 59.018 -0.214 0.000 1.725 199 C CB -1.220 26.509 27.740 -0.019 0.000 2.028 199 C HN 0.642 nan 8.230 nan 0.000 0.477 200 Q N 0.878 120.599 119.800 -0.131 0.000 2.170 200 Q HA -0.165 4.189 4.340 0.024 0.000 0.203 200 Q C 2.352 178.276 176.000 -0.127 0.000 0.976 200 Q CA 1.924 57.661 55.803 -0.110 0.000 0.858 200 Q CB -0.293 28.396 28.738 -0.081 0.000 0.907 200 Q HN 0.860 nan 8.270 nan 0.000 0.433 201 S N 0.192 115.800 115.700 -0.154 0.000 2.453 201 S HA -0.017 4.468 4.470 0.024 0.000 0.231 201 S C 1.435 175.937 174.600 -0.163 0.000 1.005 201 S CA 0.542 58.664 58.200 -0.131 0.000 0.949 201 S CB 0.175 63.318 63.200 -0.095 0.000 0.774 201 S HN 0.110 nan 8.310 nan 0.000 0.510 202 K N 0.899 121.140 120.400 -0.265 0.000 2.437 202 K HA 0.297 4.631 4.320 0.024 0.000 0.205 202 K C 1.109 177.615 176.600 -0.157 0.000 1.026 202 K CA 0.457 56.600 56.287 -0.240 0.000 1.153 202 K CB -0.023 32.230 32.500 -0.411 0.000 0.863 202 K HN 0.537 nan 8.250 nan 0.000 0.502 203 G N 2.069 110.795 108.800 -0.122 0.000 2.179 203 G HA2 -0.265 3.709 3.960 0.024 0.000 0.257 203 G HA3 -0.265 3.709 3.960 0.024 0.000 0.257 203 G C 0.069 174.925 174.900 -0.072 0.000 1.010 203 G CA 0.065 45.117 45.100 -0.080 0.000 0.736 203 G HN 0.339 nan 8.290 nan 0.000 0.513 204 I N 0.425 120.936 120.570 -0.099 0.000 2.354 204 I HA 0.387 4.572 4.170 0.024 0.000 0.292 204 I C 0.697 176.775 176.117 -0.064 0.000 0.989 204 I CA -1.136 60.118 61.300 -0.077 0.000 1.188 204 I CB 1.806 39.749 38.000 -0.096 0.000 1.342 204 I HN -0.132 nan 8.210 nan 0.000 0.457 205 V N 7.302 127.189 119.914 -0.045 0.000 2.583 205 V HA 0.199 4.334 4.120 0.024 0.000 0.287 205 V C 0.205 176.279 176.094 -0.034 0.000 1.051 205 V CA -0.432 61.842 62.300 -0.044 0.000 1.010 205 V CB 1.698 33.494 31.823 -0.046 0.000 0.988 205 V HN 0.382 nan 8.190 nan 0.000 0.478 206 V N 4.127 124.018 119.914 -0.038 0.000 2.435 206 V HA 0.398 4.532 4.120 0.024 0.000 0.290 206 V C 0.272 176.356 176.094 -0.016 0.000 1.030 206 V CA -0.356 61.928 62.300 -0.026 0.000 0.881 206 V CB 1.909 33.709 31.823 -0.038 0.000 0.983 206 V HN 0.952 nan 8.190 nan 0.000 0.445 207 T N 4.340 118.904 114.554 0.016 0.000 2.758 207 T HA 0.590 4.954 4.350 0.024 0.000 0.285 207 T C 0.141 174.869 174.700 0.046 0.000 0.981 207 T CA -0.228 61.907 62.100 0.058 0.000 0.965 207 T CB 1.383 70.326 68.868 0.126 0.000 0.927 207 T HN 0.875 nan 8.240 nan 0.000 0.448 208 A N 4.095 126.932 122.820 0.027 0.000 2.310 208 A HA 0.598 4.933 4.320 0.024 0.000 0.300 208 A C -0.242 177.415 177.584 0.122 0.000 1.269 208 A CA -0.621 51.414 52.037 -0.003 0.000 0.909 208 A CB -0.366 18.615 19.000 -0.032 0.000 1.144 208 A HN 0.819 nan 8.150 nan 0.000 0.540 209 Y N 1.001 121.362 120.300 0.102 0.000 2.480 209 Y HA 0.590 5.154 4.550 0.023 0.000 0.323 209 Y C 0.652 176.681 175.900 0.216 0.000 1.267 209 Y CA -1.479 56.718 58.100 0.161 0.000 1.336 209 Y CB 0.130 38.696 38.460 0.176 0.000 1.361 209 Y HN 0.705 nan 8.280 nan 0.000 0.518 210 S N 1.186 117.251 115.700 0.608 0.000 3.491 210 S HA -0.124 4.361 4.470 0.024 0.000 0.371 210 S C -1.820 173.009 174.600 0.381 0.000 0.980 210 S CA 0.660 59.156 58.200 0.493 0.000 1.204 210 S CB -1.296 62.279 63.200 0.625 0.000 0.915 210 S HN 0.826 nan 8.310 nan 0.000 0.482 211 P HA 0.013 nan 4.420 nan 0.000 0.229 211 P C 0.877 178.288 177.300 0.186 0.000 1.160 211 P CA 0.699 63.947 63.100 0.247 0.000 0.777 211 P CB -0.013 31.795 31.700 0.180 0.000 0.814 212 L N -1.737 119.573 121.223 0.145 0.000 2.628 212 L HA 0.400 4.754 4.340 0.024 0.000 0.229 212 L C 1.348 178.242 176.870 0.040 0.000 1.137 212 L CA 0.423 55.308 54.840 0.075 0.000 0.909 212 L CB -0.853 41.248 42.059 0.069 0.000 1.137 212 L HN 0.035 nan 8.230 nan 0.000 0.470 213 G N -0.041 108.789 108.800 0.049 0.000 2.147 213 G HA2 -0.332 3.643 3.960 0.024 0.000 0.244 213 G HA3 -0.332 3.643 3.960 0.024 0.000 0.244 213 G C 0.518 175.529 174.900 0.185 0.000 1.005 213 G CA 0.342 45.474 45.100 0.054 0.000 0.713 213 G HN 0.305 nan 8.290 nan 0.000 0.515 214 S N -0.380 115.409 115.700 0.148 0.000 3.447 214 S HA -0.159 4.326 4.470 0.024 0.000 0.371 214 S C 0.222 174.829 174.600 0.012 0.000 0.951 214 S CA 1.048 59.297 58.200 0.082 0.000 1.269 214 S CB -0.252 63.053 63.200 0.175 0.000 0.919 214 S HN 0.662 nan 8.310 nan 0.000 0.516 215 P HA -0.117 nan 4.420 nan 0.000 0.221 215 P C 0.808 178.049 177.300 -0.098 0.000 1.145 215 P CA 1.591 64.684 63.100 -0.012 0.000 0.795 215 P CB -0.162 31.528 31.700 -0.017 0.000 0.775 216 D N -0.479 119.807 120.400 -0.191 0.000 2.328 216 D HA -0.047 4.607 4.640 0.024 0.000 0.221 216 D C 0.712 176.747 176.300 -0.442 0.000 1.072 216 D CA -0.259 53.574 54.000 -0.279 0.000 0.850 216 D CB -0.782 39.839 40.800 -0.298 0.000 0.922 216 D HN 0.259 nan 8.370 nan 0.000 0.516 217 R N 1.189 121.401 120.500 -0.481 0.000 2.538 217 R HA 0.078 4.432 4.340 0.024 0.000 0.282 217 R C -1.654 174.208 176.300 -0.731 0.000 1.009 217 R CA -0.729 54.898 56.100 -0.788 0.000 1.063 217 R CB -0.253 29.613 30.300 -0.723 0.000 0.945 217 R HN -0.099 nan 8.270 nan 0.000 0.414 218 P HA -0.102 nan 4.420 nan 0.000 0.226 218 P C 0.123 177.348 177.300 -0.124 0.000 1.153 218 P CA 0.936 63.844 63.100 -0.321 0.000 0.777 218 P CB -0.079 31.549 31.700 -0.121 0.000 0.794 219 W N -1.003 120.365 121.300 0.113 0.000 3.239 219 W HA 0.680 5.355 4.660 0.026 0.000 0.368 219 W C 0.214 176.805 176.519 0.121 0.000 1.154 219 W CA -0.961 56.446 57.345 0.104 0.000 1.860 219 W CB -1.235 28.292 29.460 0.112 0.000 1.094 219 W HN -0.140 nan 8.180 nan 0.000 0.643 220 A N 2.284 125.157 122.820 0.087 0.000 2.520 220 A HA 0.345 4.679 4.320 0.024 0.000 0.235 220 A C 0.363 178.051 177.584 0.174 0.000 1.065 220 A CA 0.177 52.319 52.037 0.175 0.000 0.764 220 A CB 0.273 19.312 19.000 0.064 0.000 1.002 220 A HN 0.351 nan 8.150 nan 0.000 0.502 221 K N 2.073 122.589 120.400 0.194 0.000 2.328 221 K HA 0.404 4.738 4.320 0.024 0.000 0.246 221 K C -2.007 174.645 176.600 0.086 0.000 0.955 221 K CA -1.871 54.495 56.287 0.132 0.000 0.817 221 K CB 1.868 34.456 32.500 0.146 0.000 1.208 221 K HN 0.380 nan 8.250 nan 0.000 0.432 222 P HA -0.225 nan 4.420 nan 0.000 0.218 222 P C 0.696 177.998 177.300 0.002 0.000 1.148 222 P CA 1.426 64.538 63.100 0.021 0.000 0.822 222 P CB 0.280 31.989 31.700 0.015 0.000 0.784 223 E N -0.210 119.997 120.200 0.012 0.000 2.285 223 E HA -0.058 4.306 4.350 0.024 0.000 0.194 223 E C 0.130 176.695 176.600 -0.059 0.000 0.997 223 E CA 0.422 56.812 56.400 -0.017 0.000 0.845 223 E CB -0.954 28.748 29.700 0.003 0.000 0.782 223 E HN 0.225 nan 8.360 nan 0.000 0.491 224 D N 3.863 124.244 120.400 -0.031 0.000 2.419 224 D HA 0.086 4.741 4.640 0.024 0.000 0.236 224 D C -1.914 174.185 176.300 -0.336 0.000 1.165 224 D CA -0.999 52.913 54.000 -0.146 0.000 0.882 224 D CB 0.180 41.018 40.800 0.064 0.000 1.201 224 D HN 0.105 nan 8.370 nan 0.000 0.443 225 P HA 0.050 nan 4.420 nan 0.000 0.275 225 P C -0.700 176.379 177.300 -0.369 0.000 1.227 225 P CA -0.352 62.399 63.100 -0.583 0.000 0.781 225 P CB 0.803 31.912 31.700 -0.986 0.000 0.906 226 S N 3.035 118.678 115.700 -0.095 0.000 2.601 226 S HA 0.233 4.717 4.470 0.024 0.000 0.312 226 S C 1.267 175.905 174.600 0.063 0.000 1.107 226 S CA -0.767 57.430 58.200 -0.005 0.000 1.129 226 S CB -0.376 62.809 63.200 -0.024 0.000 0.982 226 S HN 0.320 nan 8.310 nan 0.000 0.469 227 L N 4.164 125.403 121.223 0.027 0.000 1.990 227 L HA -0.150 4.204 4.340 0.024 0.000 0.213 227 L C 2.150 178.975 176.870 -0.075 0.000 1.072 227 L CA 1.631 56.367 54.840 -0.172 0.000 0.755 227 L CB -0.349 41.520 42.059 -0.317 0.000 0.889 227 L HN 0.663 nan 8.230 nan 0.000 0.432 228 L N -0.851 120.351 121.223 -0.036 0.000 2.362 228 L HA -0.147 4.207 4.340 0.024 0.000 0.219 228 L C 2.067 178.929 176.870 -0.014 0.000 1.134 228 L CA 0.673 55.502 54.840 -0.019 0.000 0.807 228 L CB -0.212 41.843 42.059 -0.006 0.000 0.927 228 L HN 0.289 nan 8.230 nan 0.000 0.447 229 E N -1.136 119.057 120.200 -0.012 0.000 2.498 229 E HA 0.009 4.374 4.350 0.024 0.000 0.203 229 E C 0.072 176.663 176.600 -0.015 0.000 1.013 229 E CA -0.016 56.376 56.400 -0.013 0.000 0.927 229 E CB 0.091 29.781 29.700 -0.017 0.000 1.012 229 E HN 0.222 nan 8.360 nan 0.000 0.482 230 D N 2.383 122.779 120.400 -0.007 0.000 2.426 230 D HA -0.040 4.615 4.640 0.024 0.000 0.261 230 D C -1.623 174.661 176.300 -0.027 0.000 1.245 230 D CA -1.473 52.521 54.000 -0.011 0.000 0.917 230 D CB 1.320 42.132 40.800 0.020 0.000 1.123 230 D HN -0.087 nan 8.370 nan 0.000 0.508 231 P HA -0.082 nan 4.420 nan 0.000 0.220 231 P C 1.158 178.447 177.300 -0.020 0.000 1.148 231 P CA 0.917 64.000 63.100 -0.028 0.000 0.803 231 P CB 0.265 31.944 31.700 -0.034 0.000 0.782 232 R N -0.571 119.901 120.500 -0.046 0.000 2.092 232 R HA 0.000 4.355 4.340 0.024 0.000 0.231 232 R C 2.301 178.651 176.300 0.084 0.000 1.119 232 R CA 1.132 57.231 56.100 -0.001 0.000 0.970 232 R CB -0.742 29.489 30.300 -0.116 0.000 0.864 232 R HN 0.259 nan 8.270 nan 0.000 0.440 233 I N 0.720 121.329 120.570 0.065 0.000 2.406 233 I HA -0.178 4.006 4.170 0.024 0.000 0.249 233 I C 1.862 178.006 176.117 0.045 0.000 1.122 233 I CA 1.078 62.425 61.300 0.079 0.000 1.431 233 I CB -0.233 37.792 38.000 0.041 0.000 1.087 233 I HN 0.057 nan 8.210 nan 0.000 0.424 234 K N 1.394 121.807 120.400 0.022 0.000 2.160 234 K HA -0.179 4.155 4.320 0.024 0.000 0.206 234 K C 2.257 178.870 176.600 0.021 0.000 1.047 234 K CA 1.591 57.886 56.287 0.014 0.000 0.930 234 K CB -0.280 32.220 32.500 0.001 0.000 0.720 234 K HN 0.340 nan 8.250 nan 0.000 0.450 235 A N 1.382 124.219 122.820 0.028 0.000 1.898 235 A HA -0.128 4.206 4.320 0.024 0.000 0.216 235 A C 2.112 179.720 177.584 0.040 0.000 1.181 235 A CA 1.179 53.232 52.037 0.027 0.000 0.620 235 A CB -0.508 18.510 19.000 0.030 0.000 0.819 235 A HN 0.162 nan 8.150 nan 0.000 0.442 236 I N -0.184 120.430 120.570 0.073 0.000 2.163 236 I HA -0.310 3.874 4.170 0.024 0.000 0.243 236 I C 3.004 179.225 176.117 0.173 0.000 1.085 236 I CA 1.128 62.502 61.300 0.123 0.000 1.347 236 I CB -0.447 37.632 38.000 0.131 0.000 1.044 236 I HN 0.380 nan 8.210 nan 0.000 0.408 237 A N 0.843 123.725 122.820 0.104 0.000 1.908 237 A HA -0.205 4.130 4.320 0.024 0.000 0.218 237 A C 2.547 180.150 177.584 0.031 0.000 1.181 237 A CA 2.040 54.115 52.037 0.062 0.000 0.627 237 A CB -0.843 18.166 19.000 0.016 0.000 0.818 237 A HN 0.454 nan 8.150 nan 0.000 0.445 238 A N -0.092 122.736 122.820 0.014 0.000 1.933 238 A HA -0.162 4.172 4.320 0.024 0.000 0.218 238 A C 2.128 179.693 177.584 -0.031 0.000 1.175 238 A CA 1.973 54.003 52.037 -0.012 0.000 0.628 238 A CB -0.449 18.544 19.000 -0.011 0.000 0.814 238 A HN 0.611 nan 8.150 nan 0.000 0.444 239 K N -1.234 119.138 120.400 -0.046 0.000 2.211 239 K HA -0.170 4.164 4.320 0.024 0.000 0.203 239 K C 1.172 177.647 176.600 -0.209 0.000 1.050 239 K CA 1.448 57.652 56.287 -0.139 0.000 0.945 239 K CB -0.248 32.134 32.500 -0.197 0.000 0.732 239 K HN 0.652 nan 8.250 nan 0.000 0.451 240 H N 0.609 119.651 119.070 -0.047 0.000 2.551 240 H HA 0.135 4.705 4.556 0.025 0.000 0.271 240 H C -0.158 175.075 175.328 -0.158 0.000 0.984 240 H CA 0.126 56.123 56.048 -0.084 0.000 1.164 240 H CB 0.386 30.083 29.762 -0.108 0.000 1.437 240 H HN 0.292 nan 8.280 nan 0.000 0.550 241 N N 1.558 120.237 118.700 -0.035 0.000 2.735 241 N HA -0.158 4.597 4.740 0.024 0.000 0.248 241 N C -0.360 175.074 175.510 -0.127 0.000 1.083 241 N CA 0.802 53.813 53.050 -0.066 0.000 0.703 241 N CB -0.544 37.913 38.487 -0.051 0.000 1.005 241 N HN 0.375 nan 8.380 nan 0.000 0.550 242 K N 0.144 120.443 120.400 -0.167 0.000 2.352 242 K HA 0.467 4.801 4.320 0.024 0.000 0.240 242 K C 0.780 177.303 176.600 -0.128 0.000 1.017 242 K CA -0.400 55.736 56.287 -0.252 0.000 0.851 242 K CB 1.319 33.459 32.500 -0.599 0.000 1.261 242 K HN 0.190 nan 8.250 nan 0.000 0.451 243 T N -1.939 112.557 114.554 -0.096 0.000 2.828 243 T HA 0.093 4.457 4.350 0.024 0.000 0.290 243 T C 1.291 175.979 174.700 -0.019 0.000 1.019 243 T CA -0.200 61.878 62.100 -0.038 0.000 1.031 243 T CB 0.566 69.427 68.868 -0.012 0.000 1.001 243 T HN 0.459 nan 8.240 nan 0.000 0.531 244 T N 1.682 116.235 114.554 -0.002 0.000 2.665 244 T HA -0.131 4.234 4.350 0.024 0.000 0.268 244 T C 2.418 177.134 174.700 0.028 0.000 1.035 244 T CA 1.600 63.707 62.100 0.011 0.000 1.151 244 T CB -0.941 67.929 68.868 0.004 0.000 0.862 244 T HN 0.826 nan 8.240 nan 0.000 0.438 245 A N 1.388 124.226 122.820 0.031 0.000 1.917 245 A HA -0.244 4.091 4.320 0.024 0.000 0.219 245 A C 2.284 179.914 177.584 0.077 0.000 1.182 245 A CA 1.905 53.973 52.037 0.052 0.000 0.633 245 A CB -0.742 18.290 19.000 0.054 0.000 0.819 245 A HN 0.595 nan 8.150 nan 0.000 0.448 246 Q N -0.775 119.067 119.800 0.070 0.000 2.167 246 Q HA -0.067 4.287 4.340 0.024 0.000 0.202 246 Q C 2.090 178.228 176.000 0.230 0.000 0.970 246 Q CA 1.355 57.233 55.803 0.124 0.000 0.855 246 Q CB -0.269 28.504 28.738 0.058 0.000 0.911 246 Q HN 0.501 nan 8.270 nan 0.000 0.438 247 V N 0.992 121.007 119.914 0.169 0.000 2.343 247 V HA -0.247 3.888 4.120 0.024 0.000 0.247 247 V C 2.074 178.257 176.094 0.148 0.000 1.051 247 V CA 1.504 63.924 62.300 0.200 0.000 1.036 247 V CB -0.397 31.489 31.823 0.106 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.852 120.439 121.223 0.112 0.000 2.201 248 L HA -0.130 4.225 4.340 0.024 0.000 0.212 248 L C 2.213 179.179 176.870 0.160 0.000 1.105 248 L CA 1.425 56.345 54.840 0.134 0.000 0.775 248 L CB -0.384 41.727 42.059 0.086 0.000 0.913 248 L HN 0.296 nan 8.230 nan 0.000 0.440 249 I N -0.897 119.739 120.570 0.110 0.000 2.480 249 I HA -0.169 4.015 4.170 0.024 0.000 0.251 249 I C 2.686 178.785 176.117 -0.030 0.000 1.124 249 I CA 0.467 61.798 61.300 0.051 0.000 1.444 249 I CB -0.108 37.918 38.000 0.044 0.000 1.098 249 I HN 0.129 nan 8.210 nan 0.000 0.428 250 R N 1.179 121.659 120.500 -0.032 0.000 2.092 250 R HA -0.200 4.155 4.340 0.024 0.000 0.231 250 R C 2.175 178.403 176.300 -0.120 0.000 1.119 250 R CA 1.481 57.458 56.100 -0.204 0.000 0.970 250 R CB -0.787 29.278 30.300 -0.391 0.000 0.864 250 R HN 0.258 nan 8.270 nan 0.000 0.440 251 F N 2.460 122.324 119.950 -0.143 0.000 2.043 251 F HA -0.072 4.470 4.527 0.025 0.000 0.297 251 F C -1.024 174.708 175.800 -0.112 0.000 1.121 251 F CA 1.195 59.127 58.000 -0.113 0.000 1.199 251 F CB -1.178 37.790 39.000 -0.055 0.000 0.968 251 F HN 0.094 nan 8.300 nan 0.000 0.478 252 P HA -0.173 nan 4.420 nan 0.000 0.221 252 P C 1.984 179.117 177.300 -0.279 0.000 1.150 252 P CA 1.845 64.709 63.100 -0.393 0.000 0.800 252 P CB -0.384 31.185 31.700 -0.219 0.000 0.787 253 M N -0.540 118.915 119.600 -0.241 0.000 2.149 253 M HA -0.160 4.335 4.480 0.024 0.000 0.261 253 M C 2.128 178.289 176.300 -0.231 0.000 1.064 253 M CA 1.779 56.930 55.300 -0.250 0.000 1.102 253 M CB -0.800 31.590 32.600 -0.351 0.000 1.369 253 M HN -0.028 nan 8.290 nan 0.000 0.408 254 Q N -0.173 119.487 119.800 -0.234 0.000 2.482 254 Q HA -0.009 4.346 4.340 0.024 0.000 0.209 254 Q C 0.856 176.748 176.000 -0.180 0.000 0.961 254 Q CA 0.413 56.103 55.803 -0.189 0.000 0.945 254 Q CB 0.169 28.810 28.738 -0.161 0.000 1.012 254 Q HN 0.506 nan 8.270 nan 0.000 0.515 255 R N 0.399 120.763 120.500 -0.228 0.000 2.507 255 R HA 0.137 4.491 4.340 0.024 0.000 0.298 255 R C 0.005 176.207 176.300 -0.163 0.000 0.999 255 R CA -0.115 55.858 56.100 -0.212 0.000 1.082 255 R CB -0.043 30.076 30.300 -0.302 0.000 1.246 255 R HN 0.242 nan 8.270 nan 0.000 0.553 256 N N 1.131 119.744 118.700 -0.145 0.000 2.754 256 N HA -0.170 4.584 4.740 0.024 0.000 0.248 256 N C -0.971 174.473 175.510 -0.110 0.000 1.093 256 N CA 0.148 53.130 53.050 -0.113 0.000 0.699 256 N CB -0.551 37.880 38.487 -0.093 0.000 1.016 256 N HN 0.204 nan 8.380 nan 0.000 0.552 257 L N 0.325 121.471 121.223 -0.129 0.000 2.322 257 L HA 0.637 4.992 4.340 0.024 0.000 0.269 257 L C 0.700 177.522 176.870 -0.079 0.000 1.012 257 L CA -1.112 53.665 54.840 -0.105 0.000 0.815 257 L CB 1.684 43.665 42.059 -0.130 0.000 1.295 257 L HN -0.250 nan 8.230 nan 0.000 0.438 258 V N 1.716 121.608 119.914 -0.036 0.000 2.686 258 V HA 0.409 4.543 4.120 0.024 0.000 0.295 258 V C -0.049 176.066 176.094 0.035 0.000 1.057 258 V CA -0.405 61.906 62.300 0.018 0.000 1.012 258 V CB 1.943 33.807 31.823 0.067 0.000 1.006 258 V HN 0.477 nan 8.190 nan 0.000 0.477 259 V N 6.055 125.998 119.914 0.047 0.000 2.925 259 V HA 0.655 4.790 4.120 0.024 0.000 0.311 259 V C -0.597 175.544 176.094 0.078 0.000 1.104 259 V CA -0.597 61.737 62.300 0.056 0.000 0.954 259 V CB 2.114 33.945 31.823 0.013 0.000 1.022 259 V HN 0.815 nan 8.190 nan 0.000 0.427 260 I N 3.697 124.335 120.570 0.114 0.000 2.926 260 I HA 0.539 4.723 4.170 0.024 0.000 0.295 260 I C -2.670 173.541 176.117 0.158 0.000 1.463 260 I CA -1.688 59.673 61.300 0.102 0.000 0.892 260 I CB 1.416 39.462 38.000 0.077 0.000 1.874 260 I HN 0.375 nan 8.210 nan 0.000 0.620 261 P HA 0.028 nan 4.420 nan 0.000 0.268 261 P C -0.696 176.691 177.300 0.146 0.000 1.205 261 P CA 0.080 63.280 63.100 0.167 0.000 0.771 261 P CB 1.292 33.094 31.700 0.171 0.000 0.858 262 K N 2.081 122.541 120.400 0.100 0.000 2.159 262 K HA 0.477 4.811 4.320 0.024 0.000 0.266 262 K C -0.985 175.619 176.600 0.006 0.000 0.975 262 K CA -0.409 55.902 56.287 0.039 0.000 0.865 262 K CB 1.020 33.524 32.500 0.007 0.000 1.087 262 K HN 0.474 nan 8.250 nan 0.000 0.446 263 S N 2.168 117.853 115.700 -0.024 0.000 2.537 263 S HA 0.324 4.809 4.470 0.024 0.000 0.271 263 S C -0.130 174.430 174.600 -0.066 0.000 1.148 263 S CA -0.530 57.647 58.200 -0.039 0.000 0.868 263 S CB 1.214 64.410 63.200 -0.005 0.000 1.115 263 S HN 0.419 nan 8.310 nan 0.000 0.461 264 V N 0.797 120.672 119.914 -0.065 0.000 3.578 264 V HA 0.424 4.559 4.120 0.024 0.000 0.290 264 V C 0.412 176.477 176.094 -0.049 0.000 1.376 264 V CA 0.068 62.330 62.300 -0.063 0.000 1.083 264 V CB -0.012 31.774 31.823 -0.063 0.000 0.911 264 V HN 0.709 nan 8.190 nan 0.000 0.433 265 T N 3.590 118.121 114.554 -0.038 0.000 2.727 265 T HA 0.341 4.705 4.350 0.024 0.000 0.298 265 T C -1.683 173.008 174.700 -0.015 0.000 0.942 265 T CA -0.629 61.456 62.100 -0.024 0.000 0.997 265 T CB 1.505 70.363 68.868 -0.017 0.000 0.917 265 T HN 0.213 nan 8.240 nan 0.000 0.487 266 P HA -0.167 nan 4.420 nan 0.000 0.216 266 P C 1.594 178.902 177.300 0.014 0.000 1.150 266 P CA 0.728 63.823 63.100 -0.009 0.000 0.843 266 P CB 0.278 31.973 31.700 -0.009 0.000 0.787 267 E N -0.016 120.193 120.200 0.016 0.000 2.077 267 E HA -0.209 4.156 4.350 0.024 0.000 0.193 267 E C 1.969 178.598 176.600 0.048 0.000 0.989 267 E CA 1.209 57.627 56.400 0.030 0.000 0.800 267 E CB -0.093 29.619 29.700 0.020 0.000 0.746 267 E HN 0.191 nan 8.360 nan 0.000 0.452 268 R N -0.132 120.393 120.500 0.041 0.000 2.119 268 R HA 0.038 4.393 4.340 0.024 0.000 0.222 268 R C 2.575 178.938 176.300 0.104 0.000 1.088 268 R CA 0.760 56.897 56.100 0.062 0.000 0.984 268 R CB -0.150 30.174 30.300 0.039 0.000 0.884 268 R HN 0.220 nan 8.270 nan 0.000 0.447 269 I N 0.778 121.394 120.570 0.077 0.000 2.208 269 I HA -0.310 3.875 4.170 0.024 0.000 0.245 269 I C 2.567 178.849 176.117 0.275 0.000 1.097 269 I CA 1.457 62.823 61.300 0.109 0.000 1.363 269 I CB -0.356 37.617 38.000 -0.046 0.000 1.051 269 I HN 0.201 nan 8.210 nan 0.000 0.413 270 A N 0.338 123.269 122.820 0.184 0.000 1.873 270 A HA -0.272 4.062 4.320 0.024 0.000 0.215 270 A C 2.311 180.033 177.584 0.231 0.000 1.186 270 A CA 1.905 54.070 52.037 0.213 0.000 0.616 270 A CB -0.743 18.333 19.000 0.126 0.000 0.823 270 A HN 0.531 nan 8.150 nan 0.000 0.442 271 E N 0.135 120.435 120.200 0.167 0.000 2.070 271 E HA -0.282 4.082 4.350 0.024 0.000 0.197 271 E C 1.434 178.138 176.600 0.173 0.000 1.004 271 E CA 1.719 58.201 56.400 0.138 0.000 0.805 271 E CB -0.255 29.500 29.700 0.092 0.000 0.744 271 E HN 0.532 nan 8.360 nan 0.000 0.451 272 N N -0.456 118.375 118.700 0.219 0.000 2.453 272 N HA -0.115 4.640 4.740 0.024 0.000 0.183 272 N C 1.123 176.779 175.510 0.243 0.000 1.041 272 N CA 0.640 53.827 53.050 0.229 0.000 0.900 272 N CB -0.261 38.394 38.487 0.279 0.000 0.961 272 N HN 0.240 nan 8.380 nan 0.000 0.443 273 F N 1.260 121.275 119.950 0.109 0.000 2.664 273 F HA 0.174 4.715 4.527 0.024 0.000 0.296 273 F C 0.633 176.506 175.800 0.122 0.000 1.125 273 F CA 0.302 58.301 58.000 -0.002 0.000 1.444 273 F CB 0.309 39.248 39.000 -0.101 0.000 1.114 273 F HN -0.215 nan 8.300 nan 0.000 0.576 274 K N 1.328 121.839 120.400 0.185 0.000 2.751 274 K HA 0.186 4.520 4.320 0.024 0.000 0.252 274 K C 0.357 177.054 176.600 0.160 0.000 1.277 274 K CA 0.119 56.502 56.287 0.161 0.000 1.226 274 K CB 0.098 32.690 32.500 0.152 0.000 1.658 274 K HN 0.157 nan 8.250 nan 0.000 0.303 275 V N -2.616 117.354 119.914 0.093 0.000 3.166 275 V HA 0.253 4.388 4.120 0.024 0.000 0.332 275 V C 0.250 176.215 176.094 -0.215 0.000 1.434 275 V CA -0.277 62.038 62.300 0.026 0.000 1.121 275 V CB -0.700 31.034 31.823 -0.149 0.000 1.062 275 V HN 0.307 nan 8.190 nan 0.000 0.489 276 F N 2.109 121.996 119.950 -0.104 0.000 2.668 276 F HA 0.402 4.944 4.527 0.024 0.000 0.301 276 F C 1.115 176.886 175.800 -0.048 0.000 1.106 276 F CA -0.170 57.749 58.000 -0.136 0.000 1.289 276 F CB 0.773 39.668 39.000 -0.176 0.000 1.006 276 F HN 0.377 nan 8.300 nan 0.000 0.535 277 D N -0.245 120.271 120.400 0.194 0.000 2.535 277 D HA 0.123 4.777 4.640 0.024 0.000 0.229 277 D C -0.160 176.303 176.300 0.271 0.000 1.238 277 D CA -0.101 54.014 54.000 0.191 0.000 0.824 277 D CB -0.445 40.457 40.800 0.171 0.000 1.045 277 D HN 0.143 nan 8.370 nan 0.000 0.500 278 F N -0.644 119.294 119.950 -0.020 0.000 2.686 278 F HA 0.757 5.299 4.527 0.024 0.000 0.311 278 F C -1.447 174.306 175.800 -0.079 0.000 1.128 278 F CA -1.557 56.423 58.000 -0.033 0.000 0.946 278 F CB 1.153 40.129 39.000 -0.041 0.000 1.336 278 F HN -0.148 nan 8.300 nan 0.000 0.457 279 E N 2.180 122.282 120.200 -0.163 0.000 2.248 279 E HA 0.629 4.994 4.350 0.024 0.000 0.267 279 E C -1.939 174.535 176.600 -0.210 0.000 0.877 279 E CA -0.787 55.438 56.400 -0.292 0.000 0.759 279 E CB 2.004 31.634 29.700 -0.116 0.000 1.182 279 E HN 0.850 nan 8.360 nan 0.000 0.418 280 L N 3.354 124.404 121.223 -0.290 0.000 2.349 280 L HA 0.296 4.650 4.340 0.024 0.000 0.275 280 L C 0.662 177.538 176.870 0.009 0.000 1.115 280 L CA -0.530 54.234 54.840 -0.127 0.000 0.820 280 L CB 1.142 43.147 42.059 -0.091 0.000 1.135 280 L HN 0.760 nan 8.230 nan 0.000 0.445 281 S N 1.289 117.061 115.700 0.120 0.000 2.634 281 S HA 0.135 4.620 4.470 0.024 0.000 0.261 281 S C 1.200 175.827 174.600 0.046 0.000 1.271 281 S CA -0.319 57.934 58.200 0.088 0.000 0.985 281 S CB 1.313 64.583 63.200 0.118 0.000 0.968 281 S HN 0.608 nan 8.310 nan 0.000 0.568 282 S N 0.570 116.287 115.700 0.028 0.000 2.374 282 S HA -0.225 4.259 4.470 0.024 0.000 0.227 282 S C 1.973 176.581 174.600 0.013 0.000 1.037 282 S CA 1.834 60.043 58.200 0.015 0.000 1.024 282 S CB -0.721 62.484 63.200 0.008 0.000 0.861 282 S HN 0.840 nan 8.310 nan 0.000 0.456 283 Q N 1.095 120.904 119.800 0.016 0.000 2.119 283 Q HA -0.139 4.216 4.340 0.024 0.000 0.201 283 Q C 1.378 177.373 176.000 -0.009 0.000 0.972 283 Q CA 1.511 57.316 55.803 0.003 0.000 0.847 283 Q CB -0.148 28.595 28.738 0.009 0.000 0.903 283 Q HN 0.372 nan 8.270 nan 0.000 0.433 284 D N -0.332 120.081 120.400 0.021 0.000 2.104 284 D HA -0.185 4.470 4.640 0.024 0.000 0.194 284 D C 1.782 178.046 176.300 -0.060 0.000 0.994 284 D CA 1.271 55.276 54.000 0.008 0.000 0.830 284 D CB -0.107 40.751 40.800 0.097 0.000 0.959 284 D HN 0.333 nan 8.370 nan 0.000 0.452 285 M N 0.445 120.048 119.600 0.005 0.000 2.067 285 M HA -0.102 4.392 4.480 0.024 0.000 0.260 285 M C 2.335 178.644 176.300 0.015 0.000 1.069 285 M CA 1.180 56.521 55.300 0.067 0.000 1.117 285 M CB -1.378 31.276 32.600 0.090 0.000 1.334 285 M HN -0.038 nan 8.290 nan 0.000 0.407 286 T N 0.765 115.308 114.554 -0.017 0.000 2.684 286 T HA -0.140 4.225 4.350 0.024 0.000 0.267 286 T C 1.813 176.435 174.700 -0.131 0.000 1.036 286 T CA 2.112 64.186 62.100 -0.044 0.000 1.148 286 T CB -0.256 68.594 68.868 -0.030 0.000 0.863 286 T HN 0.423 nan 8.240 nan 0.000 0.436 287 T N 2.115 116.553 114.554 -0.192 0.000 2.746 287 T HA 0.053 4.417 4.350 0.024 0.000 0.267 287 T C 1.968 176.190 174.700 -0.798 0.000 1.039 287 T CA 0.877 62.750 62.100 -0.380 0.000 1.142 287 T CB -0.376 68.332 68.868 -0.267 0.000 0.866 287 T HN 0.254 nan 8.240 nan 0.000 0.444 288 L N 0.383 121.220 121.223 -0.642 0.000 2.093 288 L HA 0.009 4.364 4.340 0.024 0.000 0.208 288 L C 2.380 178.947 176.870 -0.506 0.000 1.085 288 L CA 0.952 55.295 54.840 -0.828 0.000 0.755 288 L CB -0.571 40.847 42.059 -1.067 0.000 0.904 288 L HN 0.235 nan 8.230 nan 0.000 0.435 289 L N -0.329 120.788 121.223 -0.177 0.000 2.191 289 L HA -0.177 4.177 4.340 0.024 0.000 0.212 289 L C 2.680 179.555 176.870 0.008 0.000 1.103 289 L CA 1.322 56.208 54.840 0.075 0.000 0.769 289 L CB -0.537 41.598 42.059 0.126 0.000 0.908 289 L HN 0.382 nan 8.230 nan 0.000 0.438 290 S N -1.629 113.999 115.700 -0.121 0.000 2.561 290 S HA -0.104 4.381 4.470 0.024 0.000 0.225 290 S C 1.495 176.196 174.600 0.169 0.000 0.977 290 S CA 0.278 58.469 58.200 -0.015 0.000 0.926 290 S CB -0.339 62.833 63.200 -0.045 0.000 0.769 290 S HN 0.362 nan 8.310 nan 0.000 0.533 291 Y N 2.048 122.403 120.300 0.091 0.000 2.490 291 Y HA 0.391 4.955 4.550 0.024 0.000 0.281 291 Y C 0.877 176.919 175.900 0.236 0.000 1.174 291 Y CA -1.817 56.376 58.100 0.156 0.000 1.295 291 Y CB -1.503 37.071 38.460 0.191 0.000 1.062 291 Y HN 0.328 nan 8.280 nan 0.000 0.522 292 N N 2.107 121.005 118.700 0.329 0.000 2.359 292 N HA -0.102 4.652 4.740 0.024 0.000 0.261 292 N C 0.512 176.164 175.510 0.237 0.000 1.267 292 N CA 0.386 53.610 53.050 0.289 0.000 0.864 292 N CB 0.402 39.002 38.487 0.189 0.000 1.063 292 N HN 0.328 nan 8.380 nan 0.000 0.474 293 R N 1.688 122.346 120.500 0.263 0.000 2.572 293 R HA 0.312 4.667 4.340 0.024 0.000 0.370 293 R C -0.298 176.133 176.300 0.218 0.000 1.005 293 R CA -0.633 55.571 56.100 0.174 0.000 1.146 293 R CB -0.219 30.114 30.300 0.055 0.000 1.390 293 R HN 0.397 nan 8.270 nan 0.000 0.553 294 N N 0.817 119.652 118.700 0.225 0.000 2.727 294 N HA -0.215 4.540 4.740 0.024 0.000 0.249 294 N C -1.365 174.291 175.510 0.244 0.000 1.048 294 N CA 1.166 54.324 53.050 0.180 0.000 0.714 294 N CB -0.966 37.598 38.487 0.129 0.000 0.959 294 N HN 0.502 nan 8.380 nan 0.000 0.544 295 W N 1.343 122.741 121.300 0.163 0.000 2.391 295 W HA 0.408 5.084 4.660 0.027 0.000 0.311 295 W C -0.028 176.648 176.519 0.261 0.000 1.087 295 W CA -0.730 56.731 57.345 0.194 0.000 1.209 295 W CB 0.719 30.300 29.460 0.200 0.000 1.273 295 W HN -0.052 nan 8.180 nan 0.000 0.482 296 R N 5.081 125.245 120.500 -0.559 0.000 2.338 296 R HA 0.252 4.606 4.340 0.024 0.000 0.317 296 R C 0.963 176.818 176.300 -0.740 0.000 0.968 296 R CA -0.361 55.426 56.100 -0.521 0.000 0.849 296 R CB 1.971 32.085 30.300 -0.310 0.000 1.128 296 R HN 0.617 nan 8.270 nan 0.000 0.448 297 V N -0.054 119.603 119.914 -0.428 0.000 2.719 297 V HA 0.039 4.173 4.120 0.024 0.000 0.252 297 V C 0.478 176.849 176.094 0.461 0.000 1.065 297 V CA 0.922 63.214 62.300 -0.013 0.000 1.086 297 V CB 0.350 32.311 31.823 0.229 0.000 0.700 297 V HN 0.610 nan 8.190 nan 0.000 0.467 298 C N 2.488 122.031 119.300 0.405 0.000 2.301 298 C HA 0.882 5.356 4.460 0.024 0.000 0.313 298 C C 0.349 175.588 174.990 0.415 0.000 1.121 298 C CA 0.018 59.356 59.018 0.534 0.000 1.507 298 C CB -0.796 27.473 27.740 0.882 0.000 1.975 298 C HN 0.812 nan 8.230 nan 0.000 0.425 299 A N 2.818 125.743 122.820 0.176 0.000 2.579 299 A HA 0.695 5.030 4.320 0.024 0.000 0.288 299 A C -0.441 177.184 177.584 0.068 0.000 1.079 299 A CA -0.133 52.083 52.037 0.297 0.000 0.889 299 A CB 0.130 19.281 19.000 0.250 0.000 1.439 299 A HN 1.075 nan 8.150 nan 0.000 0.399 300 A N 2.556 125.411 122.820 0.057 0.000 2.310 300 A HA 0.570 4.905 4.320 0.024 0.000 0.300 300 A C 0.970 178.531 177.584 -0.038 0.000 1.269 300 A CA -0.409 51.566 52.037 -0.103 0.000 0.909 300 A CB -0.172 18.799 19.000 -0.048 0.000 1.144 300 A HN 0.998 nan 8.150 nan 0.000 0.540 301 L N 2.676 123.838 121.223 -0.102 0.000 2.191 301 L HA -0.176 4.179 4.340 0.024 0.000 0.212 301 L C 2.765 179.558 176.870 -0.127 0.000 1.103 301 L CA 1.704 56.482 54.840 -0.104 0.000 0.769 301 L CB -0.303 41.712 42.059 -0.075 0.000 0.908 301 L HN 0.931 nan 8.230 nan 0.000 0.438 302 S N -1.578 114.053 115.700 -0.115 0.000 2.493 302 S HA -0.167 4.317 4.470 0.024 0.000 0.243 302 S C 1.526 176.089 174.600 -0.063 0.000 0.991 302 S CA 0.908 59.054 58.200 -0.091 0.000 0.957 302 S CB -0.665 62.469 63.200 -0.109 0.000 0.756 302 S HN 0.488 nan 8.310 nan 0.000 0.521 303 C N 2.124 121.383 119.300 -0.068 0.000 3.104 303 C HA 0.326 4.801 4.460 0.024 0.000 0.284 303 C C 2.455 177.286 174.990 -0.265 0.000 1.326 303 C CA 0.045 59.041 59.018 -0.038 0.000 1.725 303 C CB -1.179 26.619 27.740 0.097 0.000 2.156 303 C HN 0.816 nan 8.230 nan 0.000 0.638 304 T N -1.931 112.315 114.554 -0.514 0.000 3.051 304 T HA -0.074 4.290 4.350 0.024 0.000 0.269 304 T C 1.408 175.960 174.700 -0.247 0.000 1.127 304 T CA 1.432 63.019 62.100 -0.854 0.000 1.107 304 T CB -0.204 68.375 68.868 -0.482 0.000 0.898 304 T HN 0.409 nan 8.240 nan 0.000 0.517 305 S N -0.164 115.474 115.700 -0.104 0.000 2.540 305 S HA 0.132 4.617 4.470 0.024 0.000 0.218 305 S C 0.483 175.108 174.600 0.043 0.000 0.977 305 S CA -0.589 57.608 58.200 -0.004 0.000 0.918 305 S CB -0.231 62.945 63.200 -0.040 0.000 0.806 305 S HN 0.625 nan 8.310 nan 0.000 0.496 306 H N 3.448 122.506 119.070 -0.019 0.000 2.815 306 H HA 0.066 4.635 4.556 0.022 0.000 0.350 306 H C 1.338 176.691 175.328 0.041 0.000 1.080 306 H CA 0.687 56.740 56.048 0.010 0.000 1.433 306 H CB 0.794 30.572 29.762 0.027 0.000 1.432 306 H HN 0.269 nan 8.280 nan 0.000 0.592 307 K N 2.917 123.351 120.400 0.057 0.000 2.209 307 K HA -0.111 4.223 4.320 0.024 0.000 0.204 307 K C 0.037 176.710 176.600 0.121 0.000 1.048 307 K CA 1.720 58.052 56.287 0.075 0.000 0.940 307 K CB 0.333 32.823 32.500 -0.017 0.000 0.729 307 K HN 0.422 nan 8.250 nan 0.000 0.451 308 D N 0.029 120.540 120.400 0.184 0.000 2.363 308 D HA -0.022 4.632 4.640 0.024 0.000 0.214 308 D C -0.521 175.713 176.300 -0.110 0.000 1.093 308 D CA -0.308 53.694 54.000 0.004 0.000 0.837 308 D CB -0.159 40.623 40.800 -0.030 0.000 0.948 308 D HN 0.170 nan 8.370 nan 0.000 0.507 309 Y N 3.933 124.152 120.300 -0.135 0.000 2.802 309 Y HA -0.011 4.552 4.550 0.021 0.000 0.333 309 Y C -1.264 174.371 175.900 -0.442 0.000 1.244 309 Y CA -1.255 56.652 58.100 -0.322 0.000 1.558 309 Y CB 0.913 39.170 38.460 -0.338 0.000 1.233 309 Y HN -0.064 nan 8.280 nan 0.000 0.547 310 P HA -0.071 nan 4.420 nan 0.000 0.236 310 P C 0.052 176.934 177.300 -0.697 0.000 1.177 310 P CA 1.043 63.613 63.100 -0.884 0.000 0.773 310 P CB 0.167 31.268 31.700 -0.998 0.000 0.878 311 F N -1.451 118.041 119.950 -0.763 0.000 2.708 311 F HA 0.242 4.787 4.527 0.030 0.000 0.300 311 F C 1.933 177.743 175.800 0.016 0.000 1.118 311 F CA -0.677 57.126 58.000 -0.329 0.000 1.307 311 F CB -0.835 37.979 39.000 -0.309 0.000 0.986 311 F HN -0.045 nan 8.300 nan 0.000 0.522 312 H N -0.371 118.856 119.070 0.261 0.000 2.372 312 H HA 0.072 4.641 4.556 0.022 0.000 0.301 312 H C 0.934 176.349 175.328 0.144 0.000 1.065 312 H CA 0.656 56.843 56.048 0.231 0.000 1.364 312 H CB 0.073 29.949 29.762 0.189 0.000 1.406 312 H HN 0.096 nan 8.280 nan 0.000 0.521 313 E N 1.416 121.740 120.200 0.206 0.000 2.415 313 E HA -0.077 4.287 4.350 0.024 0.000 0.262 313 E C 1.342 178.037 176.600 0.158 0.000 1.038 313 E CA 0.070 56.541 56.400 0.118 0.000 0.921 313 E CB 1.133 30.831 29.700 -0.002 0.000 0.950 313 E HN 0.477 nan 8.360 nan 0.000 0.438 314 E N 1.998 122.298 120.200 0.167 0.000 2.070 314 E HA -0.195 4.170 4.350 0.024 0.000 0.197 314 E C 0.224 177.023 176.600 0.332 0.000 1.004 314 E CA 1.339 57.884 56.400 0.242 0.000 0.805 314 E CB 0.124 30.001 29.700 0.294 0.000 0.744 314 E HN 0.374 nan 8.360 nan 0.000 0.451 315 F N 0.000 120.015 119.950 0.108 0.000 2.286 315 F HA 0.000 4.544 4.527 0.028 0.000 0.279 315 F CA 0.000 58.061 58.000 0.101 0.000 1.383 315 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574