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 2vhj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.166 0.000 1.302 2 I N -1.046 119.444 120.570 -0.134 0.000 2.577 2 I HA 0.621 4.790 4.170 -0.002 0.000 0.300 2 I C -0.940 175.013 176.117 -0.274 0.000 0.990 2 I CA -0.376 60.871 61.300 -0.088 0.000 1.283 2 I CB 1.013 38.991 38.000 -0.036 0.000 1.411 2 I HN 0.531 nan 8.210 nan 0.000 0.515 3 H N 5.350 124.386 119.070 -0.056 0.000 2.572 3 H HA 0.573 5.128 4.556 -0.002 0.000 0.359 3 H C -0.978 174.111 175.328 -0.398 0.000 1.134 3 H CA -0.634 55.278 56.048 -0.227 0.000 1.187 3 H CB 2.512 32.141 29.762 -0.222 0.000 1.597 3 H HN 0.494 nan 8.280 nan 0.000 0.524 4 L N 3.121 124.110 121.223 -0.389 0.000 2.317 4 L HA 0.411 4.750 4.340 -0.002 0.000 0.281 4 L C -1.048 175.510 176.870 -0.520 0.000 1.024 4 L CA -0.751 53.900 54.840 -0.315 0.000 0.810 4 L CB 0.867 42.843 42.059 -0.139 0.000 1.240 4 L HN 0.466 nan 8.230 nan 0.000 0.427 5 Y N -0.142 120.218 120.300 0.100 0.000 2.553 5 Y HA 0.438 4.987 4.550 -0.002 0.000 0.347 5 Y C -0.385 175.557 175.900 0.071 0.000 1.019 5 Y CA -1.325 56.843 58.100 0.114 0.000 1.032 5 Y CB 1.755 40.323 38.460 0.179 0.000 1.284 5 Y HN 0.618 nan 8.280 nan 0.000 0.466 6 D N -0.085 120.463 120.400 0.247 0.000 2.621 6 D HA 0.570 5.208 4.640 -0.002 0.000 0.255 6 D C 0.876 177.284 176.300 0.180 0.000 1.122 6 D CA -0.495 53.598 54.000 0.156 0.000 1.096 6 D CB 0.743 41.603 40.800 0.101 0.000 1.282 6 D HN 0.569 nan 8.370 nan 0.000 0.619 7 A N -0.014 122.876 122.820 0.117 0.000 1.917 7 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 7 A C 1.880 179.562 177.584 0.163 0.000 1.182 7 A CA 1.866 53.981 52.037 0.131 0.000 0.633 7 A CB -0.810 18.236 19.000 0.077 0.000 0.819 7 A HN 0.575 nan 8.150 nan 0.000 0.448 8 K N 0.009 120.485 120.400 0.125 0.000 2.025 8 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 8 K C 2.447 179.122 176.600 0.125 0.000 1.049 8 K CA 1.642 57.991 56.287 0.103 0.000 0.933 8 K CB -0.234 32.311 32.500 0.074 0.000 0.714 8 K HN 0.671 nan 8.250 nan 0.000 0.438 9 S N 0.584 116.391 115.700 0.177 0.000 2.428 9 S HA -0.125 4.343 4.470 -0.002 0.000 0.230 9 S C 1.889 176.638 174.600 0.248 0.000 1.014 9 S CA 0.522 58.852 58.200 0.218 0.000 0.957 9 S CB -0.467 62.895 63.200 0.270 0.000 0.784 9 S HN 0.291 nan 8.310 nan 0.000 0.499 10 F N 3.063 123.065 119.950 0.087 0.000 2.146 10 F HA 0.170 4.696 4.527 -0.003 0.000 0.298 10 F C 2.516 178.267 175.800 -0.082 0.000 1.096 10 F CA 0.716 58.648 58.000 -0.114 0.000 1.275 10 F CB -0.887 38.031 39.000 -0.137 0.000 1.008 10 F HN 0.273 nan 8.300 nan 0.000 0.480 11 A N 0.386 123.200 122.820 -0.010 0.000 1.940 11 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 11 A C 2.261 179.762 177.584 -0.139 0.000 1.176 11 A CA 1.986 53.960 52.037 -0.105 0.000 0.631 11 A CB -0.699 18.305 19.000 0.006 0.000 0.814 11 A HN 0.475 nan 8.150 nan 0.000 0.446 12 K N -0.998 119.363 120.400 -0.065 0.000 2.057 12 K HA -0.083 4.235 4.320 -0.002 0.000 0.206 12 K C 1.945 178.498 176.600 -0.078 0.000 1.050 12 K CA 1.257 57.519 56.287 -0.042 0.000 0.935 12 K CB -0.390 32.120 32.500 0.016 0.000 0.715 12 K HN 0.398 nan 8.250 nan 0.000 0.439 13 L N 1.655 122.800 121.223 -0.129 0.000 1.971 13 L HA -0.218 4.121 4.340 -0.002 0.000 0.215 13 L C 2.196 178.926 176.870 -0.234 0.000 1.072 13 L CA 1.774 56.510 54.840 -0.175 0.000 0.758 13 L CB -0.300 41.575 42.059 -0.305 0.000 0.889 13 L HN 0.051 nan 8.230 nan 0.000 0.433 14 R N -0.181 120.065 120.500 -0.422 0.000 2.105 14 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 14 R C 2.189 178.424 176.300 -0.108 0.000 1.135 14 R CA 1.366 57.270 56.100 -0.328 0.000 0.967 14 R CB -1.196 28.818 30.300 -0.477 0.000 0.861 14 R HN 0.594 nan 8.270 nan 0.000 0.442 15 A N 0.941 123.698 122.820 -0.105 0.000 1.902 15 A HA -0.066 4.252 4.320 -0.002 0.000 0.217 15 A C 2.371 179.995 177.584 0.066 0.000 1.181 15 A CA 1.787 53.809 52.037 -0.024 0.000 0.623 15 A CB -0.493 18.478 19.000 -0.048 0.000 0.818 15 A HN 0.349 nan 8.150 nan 0.000 0.443 16 A N -0.718 122.123 122.820 0.034 0.000 1.898 16 A HA -0.164 4.154 4.320 -0.002 0.000 0.216 16 A C 2.115 179.768 177.584 0.114 0.000 1.181 16 A CA 1.580 53.660 52.037 0.072 0.000 0.620 16 A CB -0.522 18.506 19.000 0.047 0.000 0.819 16 A HN 0.642 nan 8.150 nan 0.000 0.442 17 Q N -1.936 117.913 119.800 0.081 0.000 2.084 17 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 17 Q C 1.998 178.086 176.000 0.145 0.000 0.978 17 Q CA 1.771 57.625 55.803 0.085 0.000 0.844 17 Q CB -0.400 28.348 28.738 0.017 0.000 0.898 17 Q HN 0.805 nan 8.270 nan 0.000 0.426 18 Y N 1.026 121.366 120.300 0.068 0.000 2.114 18 Y HA -0.319 4.230 4.550 -0.003 0.000 0.282 18 Y C 2.284 178.329 175.900 0.241 0.000 1.165 18 Y CA 1.642 59.846 58.100 0.174 0.000 1.148 18 Y CB -0.343 38.169 38.460 0.088 0.000 0.972 18 Y HN 0.120 nan 8.280 nan 0.000 0.504 19 A N 0.247 123.259 122.820 0.321 0.000 1.933 19 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 19 A C 2.380 180.049 177.584 0.141 0.000 1.175 19 A CA 1.725 53.895 52.037 0.221 0.000 0.628 19 A CB -1.489 17.616 19.000 0.175 0.000 0.814 19 A HN 0.609 nan 8.150 nan 0.000 0.444 20 A N -1.680 121.231 122.820 0.151 0.000 2.024 20 A HA -0.052 4.266 4.320 -0.002 0.000 0.220 20 A C 1.966 179.584 177.584 0.057 0.000 1.164 20 A CA 1.742 53.868 52.037 0.148 0.000 0.643 20 A CB -0.529 18.569 19.000 0.162 0.000 0.806 20 A HN 0.717 nan 8.150 nan 0.000 0.451 21 F N -1.432 118.432 119.950 -0.144 0.000 2.343 21 F HA 0.117 4.642 4.527 -0.002 0.000 0.286 21 F C 2.375 177.990 175.800 -0.308 0.000 1.057 21 F CA 1.267 59.097 58.000 -0.285 0.000 1.365 21 F CB -0.010 38.711 39.000 -0.464 0.000 1.114 21 F HN 0.290 nan 8.300 nan 0.000 0.545 22 H N -1.238 117.727 119.070 -0.174 0.000 2.497 22 H HA 0.084 4.638 4.556 -0.002 0.000 0.282 22 H C 1.763 177.005 175.328 -0.144 0.000 1.003 22 H CA 1.847 57.759 56.048 -0.228 0.000 1.307 22 H CB -0.014 29.558 29.762 -0.317 0.000 1.437 22 H HN 0.383 nan 8.280 nan 0.000 0.544 23 T N -2.924 111.656 114.554 0.042 0.000 2.969 23 T HA 0.058 4.407 4.350 -0.002 0.000 0.258 23 T C 0.369 175.083 174.700 0.022 0.000 0.962 23 T CA -0.414 61.714 62.100 0.046 0.000 0.903 23 T CB 0.375 69.302 68.868 0.098 0.000 1.177 23 T HN -0.146 nan 8.240 nan 0.000 0.511 24 D N 2.829 123.242 120.400 0.022 0.000 2.423 24 D HA 0.495 5.134 4.640 -0.002 0.000 0.238 24 D C 0.418 176.721 176.300 0.005 0.000 1.142 24 D CA 0.269 54.289 54.000 0.033 0.000 0.884 24 D CB 0.840 41.687 40.800 0.079 0.000 1.199 24 D HN 0.598 nan 8.370 nan 0.000 0.438 25 A N 3.234 126.067 122.820 0.021 0.000 2.524 25 A HA 0.287 4.606 4.320 -0.002 0.000 0.250 25 A C -2.090 175.506 177.584 0.019 0.000 1.078 25 A CA -0.927 51.120 52.037 0.015 0.000 0.761 25 A CB -0.273 18.744 19.000 0.028 0.000 1.012 25 A HN 0.320 nan 8.150 nan 0.000 0.500 26 P HA 0.186 nan 4.420 nan 0.000 0.262 26 P C 1.121 178.448 177.300 0.044 0.000 1.182 26 P CA 1.928 65.026 63.100 -0.004 0.000 0.761 26 P CB 0.546 32.237 31.700 -0.015 0.000 0.795 27 G N 2.538 111.382 108.800 0.074 0.000 2.184 27 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.264 27 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.264 27 G C 1.287 176.314 174.900 0.213 0.000 0.975 27 G CA 0.679 45.859 45.100 0.134 0.000 0.642 27 G HN 0.583 nan 8.290 nan 0.000 0.536 28 S N -1.307 114.500 115.700 0.178 0.000 2.383 28 S HA -0.079 4.389 4.470 -0.002 0.000 0.227 28 S C 1.873 176.611 174.600 0.230 0.000 1.026 28 S CA 1.391 59.692 58.200 0.167 0.000 0.981 28 S CB -0.454 62.811 63.200 0.108 0.000 0.818 28 S HN 0.743 nan 8.310 nan 0.000 0.472 29 W N 1.716 123.065 121.300 0.081 0.000 2.355 29 W HA -0.126 4.534 4.660 -0.001 0.000 0.309 29 W C 1.920 178.511 176.519 0.119 0.000 1.206 29 W CA 1.053 58.449 57.345 0.083 0.000 1.284 29 W CB -0.844 28.652 29.460 0.060 0.000 1.145 29 W HN 0.377 nan 8.180 nan 0.000 0.502 30 F N 2.303 122.445 119.950 0.320 0.000 2.091 30 F HA -0.293 4.233 4.527 -0.001 0.000 0.299 30 F C 2.082 177.927 175.800 0.076 0.000 1.103 30 F CA 2.646 60.749 58.000 0.172 0.000 1.228 30 F CB -0.753 38.314 39.000 0.110 0.000 0.984 30 F HN -0.250 nan 8.300 nan 0.000 0.477 31 D N -1.166 119.322 120.400 0.146 0.000 2.144 31 D HA -0.223 4.416 4.640 -0.002 0.000 0.199 31 D C 2.288 178.526 176.300 -0.103 0.000 0.984 31 D CA 1.459 55.455 54.000 -0.007 0.000 0.834 31 D CB -0.724 40.128 40.800 0.087 0.000 0.955 31 D HN 0.496 nan 8.370 nan 0.000 0.465 32 H N 0.577 119.558 119.070 -0.147 0.000 2.293 32 H HA -0.117 4.438 4.556 -0.002 0.000 0.300 32 H C 1.904 177.063 175.328 -0.282 0.000 1.082 32 H CA 2.406 58.320 56.048 -0.224 0.000 1.308 32 H CB 0.163 29.742 29.762 -0.306 0.000 1.375 32 H HN 0.219 nan 8.280 nan 0.000 0.495 33 T N -1.847 112.495 114.554 -0.353 0.000 2.915 33 T HA -0.051 4.297 4.350 -0.002 0.000 0.269 33 T C 2.324 176.739 174.700 -0.474 0.000 1.071 33 T CA 1.148 62.986 62.100 -0.436 0.000 1.132 33 T CB -0.467 68.212 68.868 -0.315 0.000 0.878 33 T HN 0.156 nan 8.240 nan 0.000 0.479 34 S N 1.493 116.878 115.700 -0.524 0.000 2.370 34 S HA 0.011 4.480 4.470 -0.002 0.000 0.226 34 S C 2.384 176.787 174.600 -0.329 0.000 1.033 34 S CA 1.291 59.208 58.200 -0.471 0.000 1.011 34 S CB -1.107 61.785 63.200 -0.514 0.000 0.852 34 S HN 0.789 nan 8.310 nan 0.000 0.457 35 G N 1.111 109.712 108.800 -0.330 0.000 2.402 35 G HA2 -0.136 3.822 3.960 -0.002 0.000 0.216 35 G HA3 -0.136 3.822 3.960 -0.002 0.000 0.216 35 G C 1.466 176.195 174.900 -0.285 0.000 1.162 35 G CA 0.937 45.873 45.100 -0.273 0.000 0.777 35 G HN 0.421 nan 8.290 nan 0.000 0.539 36 V N 1.016 120.693 119.914 -0.394 0.000 2.287 36 V HA -0.168 3.951 4.120 -0.002 0.000 0.248 36 V C 2.924 178.887 176.094 -0.218 0.000 1.053 36 V CA 1.600 63.709 62.300 -0.320 0.000 1.027 36 V CB -0.512 31.084 31.823 -0.379 0.000 0.646 36 V HN 0.334 nan 8.190 nan 0.000 0.447 37 L N -0.440 120.643 121.223 -0.234 0.000 2.046 37 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 37 L C 2.578 179.380 176.870 -0.112 0.000 1.077 37 L CA 1.687 56.434 54.840 -0.156 0.000 0.747 37 L CB -0.578 41.380 42.059 -0.169 0.000 0.896 37 L HN 0.378 nan 8.230 nan 0.000 0.432 38 E N -0.381 119.739 120.200 -0.133 0.000 2.150 38 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 38 E C 2.161 178.715 176.600 -0.078 0.000 0.985 38 E CA 1.427 57.769 56.400 -0.098 0.000 0.814 38 E CB -0.022 29.615 29.700 -0.106 0.000 0.752 38 E HN 0.486 nan 8.360 nan 0.000 0.466 39 S N 0.072 115.717 115.700 -0.092 0.000 2.562 39 S HA 0.035 4.504 4.470 -0.002 0.000 0.221 39 S C 0.911 175.481 174.600 -0.051 0.000 0.975 39 S CA -0.361 57.796 58.200 -0.071 0.000 0.918 39 S CB 0.058 63.206 63.200 -0.085 0.000 0.772 39 S HN -0.078 nan 8.310 nan 0.000 0.531 40 V N 3.213 123.097 119.914 -0.049 0.000 2.673 40 V HA 0.051 4.170 4.120 -0.002 0.000 0.303 40 V C 0.744 176.832 176.094 -0.010 0.000 1.046 40 V CA -0.008 62.277 62.300 -0.025 0.000 1.126 40 V CB 0.300 32.112 31.823 -0.018 0.000 0.934 40 V HN 0.540 nan 8.190 nan 0.000 0.487 41 E N 3.304 123.506 120.200 0.003 0.000 2.436 41 E HA -0.003 4.345 4.350 -0.002 0.000 0.262 41 E C -0.374 176.238 176.600 0.021 0.000 1.063 41 E CA -0.224 56.185 56.400 0.014 0.000 0.944 41 E CB 0.323 30.039 29.700 0.026 0.000 0.950 41 E HN 0.604 nan 8.360 nan 0.000 0.444 42 D N 0.792 121.205 120.400 0.021 0.000 2.425 42 D HA 0.098 4.737 4.640 -0.002 0.000 0.247 42 D C 1.083 177.410 176.300 0.045 0.000 1.147 42 D CA 0.933 54.947 54.000 0.024 0.000 0.879 42 D CB 1.088 41.898 40.800 0.017 0.000 1.179 42 D HN 0.757 nan 8.370 nan 0.000 0.456 43 G N 2.410 111.236 108.800 0.042 0.000 2.199 43 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 43 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 43 G C 0.532 175.467 174.900 0.057 0.000 0.982 43 G CA 0.286 45.425 45.100 0.065 0.000 0.632 43 G HN 0.562 nan 8.290 nan 0.000 0.529 44 T N 3.448 118.021 114.554 0.032 0.000 2.853 44 T HA 0.448 4.797 4.350 -0.002 0.000 0.298 44 T C -2.071 172.543 174.700 -0.143 0.000 0.978 44 T CA -0.341 61.740 62.100 -0.032 0.000 1.152 44 T CB 1.400 70.274 68.868 0.010 0.000 0.914 44 T HN 0.129 nan 8.240 nan 0.000 0.539 45 P HA 0.063 nan 4.420 nan 0.000 0.264 45 P C 0.787 178.023 177.300 -0.107 0.000 1.193 45 P CA -0.106 62.822 63.100 -0.286 0.000 0.763 45 P CB 0.480 31.889 31.700 -0.485 0.000 0.810 46 V N 1.503 121.416 119.914 -0.003 0.000 3.539 46 V HA 0.401 4.520 4.120 -0.002 0.000 0.262 46 V C 0.082 176.278 176.094 0.171 0.000 1.381 46 V CA 0.337 62.718 62.300 0.135 0.000 1.060 46 V CB 0.060 32.011 31.823 0.213 0.000 0.842 46 V HN 0.283 nan 8.190 nan 0.000 0.445 47 L N 1.448 122.678 121.223 0.012 0.000 2.493 47 L HA 0.929 5.268 4.340 -0.002 0.000 0.265 47 L C -0.708 176.114 176.870 -0.080 0.000 0.954 47 L CA -0.380 54.347 54.840 -0.189 0.000 0.844 47 L CB 1.691 43.479 42.059 -0.451 0.000 1.302 47 L HN 0.298 nan 8.230 nan 0.000 0.405 48 A N 5.823 128.562 122.820 -0.135 0.000 2.343 48 A HA 0.847 5.166 4.320 -0.002 0.000 0.316 48 A C -1.269 176.281 177.584 -0.056 0.000 1.104 48 A CA -0.447 51.548 52.037 -0.069 0.000 0.768 48 A CB 1.062 20.006 19.000 -0.094 0.000 1.213 48 A HN 0.807 nan 8.150 nan 0.000 0.456 49 I N 1.664 122.245 120.570 0.018 0.000 2.686 49 I HA 0.634 4.802 4.170 -0.002 0.000 0.295 49 I C 0.489 176.651 176.117 0.075 0.000 1.114 49 I CA -0.708 60.601 61.300 0.015 0.000 1.038 49 I CB 2.020 40.009 38.000 -0.018 0.000 1.238 49 I HN 0.765 nan 8.210 nan 0.000 0.420 50 G N 6.094 114.950 108.800 0.092 0.000 2.378 50 G HA2 0.462 4.421 3.960 -0.002 0.000 0.255 50 G HA3 0.462 4.421 3.960 -0.002 0.000 0.255 50 G C -0.106 174.942 174.900 0.246 0.000 1.270 50 G CA -0.295 44.895 45.100 0.150 0.000 0.876 50 G HN 0.594 nan 8.290 nan 0.000 0.521 51 V N 0.981 121.047 119.914 0.253 0.000 3.369 51 V HA 0.458 4.576 4.120 -0.002 0.000 0.309 51 V C 1.523 177.808 176.094 0.318 0.000 1.069 51 V CA -0.215 62.292 62.300 0.346 0.000 1.042 51 V CB 1.264 33.268 31.823 0.301 0.000 1.192 51 V HN 0.815 nan 8.190 nan 0.000 0.447 52 E N 0.838 121.236 120.200 0.331 0.000 2.118 52 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 52 E C 2.006 178.588 176.600 -0.029 0.000 0.992 52 E CA 1.920 58.337 56.400 0.028 0.000 0.804 52 E CB -0.176 29.581 29.700 0.095 0.000 0.741 52 E HN 0.998 nan 8.360 nan 0.000 0.458 53 S N -1.553 114.161 115.700 0.023 0.000 2.481 53 S HA 0.070 4.539 4.470 -0.002 0.000 0.231 53 S C 1.665 176.251 174.600 -0.023 0.000 0.996 53 S CA 0.708 58.895 58.200 -0.020 0.000 0.942 53 S CB 0.312 63.482 63.200 -0.050 0.000 0.768 53 S HN 0.535 nan 8.310 nan 0.000 0.520 54 G N 0.652 109.459 108.800 0.011 0.000 2.194 54 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.236 54 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.236 54 G C -0.230 174.680 174.900 0.016 0.000 0.987 54 G CA 0.050 45.164 45.100 0.024 0.000 0.635 54 G HN 0.525 nan 8.290 nan 0.000 0.520 55 D N 0.753 121.139 120.400 -0.024 0.000 2.363 55 D HA 0.590 5.229 4.640 -0.002 0.000 0.240 55 D C 0.666 177.020 176.300 0.091 0.000 1.236 55 D CA 1.084 55.061 54.000 -0.038 0.000 0.927 55 D CB 1.136 41.770 40.800 -0.276 0.000 1.150 55 D HN 0.875 nan 8.370 nan 0.000 0.458 56 A N 0.605 123.513 122.820 0.146 0.000 2.371 56 A HA 0.619 4.938 4.320 -0.002 0.000 0.311 56 A C -0.186 177.503 177.584 0.174 0.000 1.068 56 A CA -0.770 51.353 52.037 0.143 0.000 0.744 56 A CB 0.675 19.719 19.000 0.073 0.000 1.239 56 A HN 0.503 nan 8.150 nan 0.000 0.435 57 I N -0.225 120.388 120.570 0.071 0.000 2.577 57 I HA 0.852 5.020 4.170 -0.002 0.000 0.305 57 I C -0.789 175.164 176.117 -0.272 0.000 0.986 57 I CA -1.033 60.175 61.300 -0.153 0.000 1.189 57 I CB 1.782 39.615 38.000 -0.277 0.000 1.355 57 I HN 0.225 nan 8.210 nan 0.000 0.476 58 V N 4.216 123.852 119.914 -0.464 0.000 2.604 58 V HA 0.512 4.631 4.120 -0.002 0.000 0.305 58 V C -0.705 175.033 176.094 -0.592 0.000 1.043 58 V CA -0.336 61.740 62.300 -0.373 0.000 0.888 58 V CB 1.565 33.238 31.823 -0.250 0.000 0.995 58 V HN 0.554 nan 8.190 nan 0.000 0.429 59 F N 2.493 122.360 119.950 -0.138 0.000 2.522 59 F HA 0.593 5.118 4.527 -0.003 0.000 0.324 59 F C 0.352 176.094 175.800 -0.096 0.000 1.077 59 F CA -0.816 57.117 58.000 -0.112 0.000 0.944 59 F CB 1.627 40.561 39.000 -0.111 0.000 1.175 59 F HN 0.677 nan 8.300 nan 0.000 0.468 60 D N 0.728 121.194 120.400 0.111 0.000 2.506 60 D HA 0.152 4.791 4.640 -0.002 0.000 0.272 60 D C 0.772 177.126 176.300 0.091 0.000 1.214 60 D CA -0.625 53.410 54.000 0.058 0.000 1.067 60 D CB 0.535 41.347 40.800 0.020 0.000 1.117 60 D HN 0.652 nan 8.370 nan 0.000 0.578 61 K N -0.448 119.986 120.400 0.058 0.000 2.280 61 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 61 K C 0.660 177.280 176.600 0.033 0.000 1.047 61 K CA 1.293 57.611 56.287 0.051 0.000 0.942 61 K CB -0.615 31.894 32.500 0.015 0.000 0.739 61 K HN 0.334 nan 8.250 nan 0.000 0.457 62 N N 0.640 119.360 118.700 0.033 0.000 2.314 62 N HA 0.202 4.941 4.740 -0.002 0.000 0.200 62 N C -0.270 175.260 175.510 0.035 0.000 1.135 62 N CA 0.378 53.441 53.050 0.022 0.000 0.835 62 N CB 0.842 39.340 38.487 0.018 0.000 0.989 62 N HN 0.371 nan 8.380 nan 0.000 0.478 63 A N -0.088 122.767 122.820 0.059 0.000 2.905 63 A HA -0.201 4.117 4.320 -0.002 0.000 0.260 63 A C -0.101 177.613 177.584 0.217 0.000 1.398 63 A CA 0.705 52.779 52.037 0.060 0.000 0.840 63 A CB -1.473 17.488 19.000 -0.065 0.000 1.059 63 A HN 0.266 nan 8.150 nan 0.000 0.647 64 Q N -0.005 119.911 119.800 0.195 0.000 2.257 64 Q HA 0.402 4.740 4.340 -0.002 0.000 0.255 64 Q C 0.483 176.541 176.000 0.096 0.000 0.920 64 Q CA -0.410 55.480 55.803 0.146 0.000 0.927 64 Q CB 1.032 29.803 28.738 0.055 0.000 1.229 64 Q HN 0.598 nan 8.270 nan 0.000 0.433 65 R N 1.770 122.245 120.500 -0.042 0.000 2.585 65 R HA 0.158 4.497 4.340 -0.002 0.000 0.275 65 R C 0.044 176.201 176.300 -0.239 0.000 1.018 65 R CA 0.223 56.103 56.100 -0.367 0.000 1.072 65 R CB 0.372 30.432 30.300 -0.401 0.000 0.953 65 R HN 0.511 nan 8.270 nan 0.000 0.419 66 I N 4.401 124.799 120.570 -0.287 0.000 2.315 66 I HA 0.005 4.173 4.170 -0.002 0.000 0.291 66 I C 1.481 177.489 176.117 -0.181 0.000 1.006 66 I CA -0.279 60.915 61.300 -0.176 0.000 1.265 66 I CB 1.659 39.560 38.000 -0.165 0.000 1.387 66 I HN 0.563 nan 8.210 nan 0.000 0.475 67 V N 3.513 123.355 119.914 -0.119 0.000 2.575 67 V HA 0.414 4.533 4.120 -0.002 0.000 0.242 67 V C 0.768 176.828 176.094 -0.057 0.000 1.045 67 V CA 0.587 62.816 62.300 -0.119 0.000 1.065 67 V CB 0.020 31.785 31.823 -0.096 0.000 0.717 67 V HN 0.686 nan 8.190 nan 0.000 0.467 68 A N -0.707 122.110 122.820 -0.005 0.000 2.427 68 A HA 0.785 5.104 4.320 -0.002 0.000 0.298 68 A C -1.628 176.028 177.584 0.120 0.000 1.036 68 A CA -0.463 51.596 52.037 0.037 0.000 0.701 68 A CB 1.419 20.427 19.000 0.013 0.000 1.250 68 A HN 0.692 nan 8.150 nan 0.000 0.412 69 Y N 2.737 123.017 120.300 -0.033 0.000 2.323 69 Y HA 0.408 4.957 4.550 -0.003 0.000 0.322 69 Y C -0.579 175.311 175.900 -0.017 0.000 1.133 69 Y CA -0.752 57.332 58.100 -0.026 0.000 1.093 69 Y CB 1.338 39.778 38.460 -0.033 0.000 1.203 69 Y HN 0.594 nan 8.280 nan 0.000 0.427 70 K N 4.205 124.382 120.400 -0.373 0.000 2.326 70 K HA 0.036 4.355 4.320 -0.002 0.000 0.275 70 K C -0.071 176.344 176.600 -0.309 0.000 1.018 70 K CA -0.235 55.894 56.287 -0.264 0.000 0.962 70 K CB 0.895 33.261 32.500 -0.224 0.000 0.953 70 K HN 0.860 nan 8.250 nan 0.000 0.475 71 E N 2.211 122.345 120.200 -0.109 0.000 2.765 71 E HA -0.168 4.181 4.350 -0.002 0.000 0.256 71 E C -0.674 175.890 176.600 -0.060 0.000 0.935 71 E CA 0.937 57.318 56.400 -0.032 0.000 0.954 71 E CB 0.391 30.087 29.700 -0.008 0.000 0.908 71 E HN 0.277 nan 8.360 nan 0.000 0.500 72 K N 2.752 123.174 120.400 0.037 0.000 2.507 72 K HA 0.283 4.601 4.320 -0.002 0.000 0.251 72 K C -1.488 175.165 176.600 0.089 0.000 0.943 72 K CA -0.606 55.712 56.287 0.051 0.000 0.794 72 K CB 1.624 34.176 32.500 0.087 0.000 1.188 72 K HN 0.367 nan 8.250 nan 0.000 0.428 73 S N 1.592 117.326 115.700 0.056 0.000 2.608 73 S HA 0.602 5.071 4.470 -0.002 0.000 0.291 73 S C -0.995 173.638 174.600 0.055 0.000 1.146 73 S CA -0.723 57.511 58.200 0.057 0.000 1.043 73 S CB 1.760 64.984 63.200 0.040 0.000 1.037 73 S HN 0.348 nan 8.310 nan 0.000 0.520 74 V N 2.393 122.341 119.914 0.058 0.000 2.760 74 V HA 0.457 4.576 4.120 -0.002 0.000 0.309 74 V C -0.541 175.579 176.094 0.044 0.000 1.077 74 V CA -0.900 61.431 62.300 0.052 0.000 0.910 74 V CB 2.119 33.979 31.823 0.062 0.000 1.008 74 V HN 0.712 nan 8.190 nan 0.000 0.424 75 K N 3.045 123.464 120.400 0.032 0.000 2.211 75 K HA 0.776 5.094 4.320 -0.002 0.000 0.275 75 K C 0.014 176.626 176.600 0.019 0.000 1.024 75 K CA 0.087 56.387 56.287 0.023 0.000 0.887 75 K CB 1.374 33.883 32.500 0.015 0.000 1.084 75 K HN 0.914 nan 8.250 nan 0.000 0.463 76 A N 2.654 125.481 122.820 0.013 0.000 2.246 76 A HA 0.210 4.529 4.320 -0.002 0.000 0.291 76 A C 1.009 178.586 177.584 -0.012 0.000 1.103 76 A CA -0.260 51.778 52.037 0.002 0.000 0.844 76 A CB 0.449 19.444 19.000 -0.007 0.000 1.136 76 A HN 0.993 nan 8.150 nan 0.000 0.500 77 E N -0.622 119.565 120.200 -0.023 0.000 2.153 77 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 77 E C 0.784 177.355 176.600 -0.048 0.000 0.988 77 E CA 1.536 57.917 56.400 -0.032 0.000 0.811 77 E CB -0.045 29.633 29.700 -0.035 0.000 0.746 77 E HN 0.725 nan 8.360 nan 0.000 0.466 78 D N -0.798 119.560 120.400 -0.070 0.000 2.309 78 D HA -0.107 4.532 4.640 -0.002 0.000 0.212 78 D C 1.308 177.581 176.300 -0.045 0.000 0.968 78 D CA 1.468 55.421 54.000 -0.079 0.000 0.882 78 D CB -0.160 40.580 40.800 -0.101 0.000 0.918 78 D HN 0.446 nan 8.370 nan 0.000 0.503 79 G N -0.527 108.256 108.800 -0.029 0.000 2.225 79 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.254 79 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.254 79 G C 0.431 175.327 174.900 -0.008 0.000 0.988 79 G CA 0.707 45.798 45.100 -0.015 0.000 0.625 79 G HN 0.694 nan 8.290 nan 0.000 0.527 80 S N -0.411 115.282 115.700 -0.012 0.000 2.585 80 S HA 0.650 5.119 4.470 -0.002 0.000 0.273 80 S C 0.061 174.669 174.600 0.014 0.000 1.339 80 S CA -0.049 58.151 58.200 0.000 0.000 1.028 80 S CB 2.423 65.619 63.200 -0.006 0.000 0.906 80 S HN 1.114 nan 8.310 nan 0.000 0.528 81 V N 2.631 122.560 119.914 0.026 0.000 2.417 81 V HA 0.572 4.691 4.120 -0.002 0.000 0.291 81 V C 0.293 176.423 176.094 0.061 0.000 1.024 81 V CA -0.739 61.584 62.300 0.039 0.000 0.861 81 V CB 1.348 33.192 31.823 0.034 0.000 0.985 81 V HN 1.097 nan 8.190 nan 0.000 0.436 82 S N 4.072 119.819 115.700 0.080 0.000 2.578 82 S HA 0.862 5.330 4.470 -0.002 0.000 0.283 82 S C -0.693 173.965 174.600 0.097 0.000 1.195 82 S CA -0.658 57.613 58.200 0.118 0.000 1.050 82 S CB 1.855 65.154 63.200 0.166 0.000 1.012 82 S HN 0.475 nan 8.310 nan 0.000 0.511 83 V N 2.006 121.977 119.914 0.096 0.000 2.789 83 V HA 0.630 4.748 4.120 -0.002 0.000 0.311 83 V C -0.785 175.349 176.094 0.067 0.000 1.073 83 V CA -0.745 61.604 62.300 0.081 0.000 0.921 83 V CB 1.962 33.827 31.823 0.069 0.000 1.009 83 V HN 0.871 nan 8.190 nan 0.000 0.426 84 V N 3.604 123.578 119.914 0.101 0.000 2.588 84 V HA 0.620 4.739 4.120 -0.002 0.000 0.304 84 V C -0.565 175.659 176.094 0.216 0.000 1.042 84 V CA -0.432 61.925 62.300 0.096 0.000 0.877 84 V CB 1.707 33.538 31.823 0.013 0.000 0.996 84 V HN 0.943 nan 8.190 nan 0.000 0.425 85 Q N 3.055 122.949 119.800 0.158 0.000 2.289 85 Q HA 0.700 5.039 4.340 -0.002 0.000 0.270 85 Q C -2.226 173.856 176.000 0.136 0.000 1.038 85 Q CA -0.400 55.515 55.803 0.187 0.000 0.812 85 Q CB 2.764 31.561 28.738 0.098 0.000 1.300 85 Q HN 0.585 nan 8.270 nan 0.000 0.427 86 V N 3.115 123.130 119.914 0.168 0.000 2.540 86 V HA 0.562 4.680 4.120 -0.002 0.000 0.302 86 V C -0.739 175.400 176.094 0.075 0.000 1.035 86 V CA -0.597 61.756 62.300 0.089 0.000 0.873 86 V CB 1.798 33.645 31.823 0.041 0.000 0.992 86 V HN 0.799 nan 8.190 nan 0.000 0.428 87 E N 3.313 123.551 120.200 0.063 0.000 2.278 87 E HA 0.375 4.724 4.350 -0.002 0.000 0.272 87 E C -0.208 176.433 176.600 0.069 0.000 0.890 87 E CA -0.564 55.871 56.400 0.058 0.000 0.770 87 E CB 1.246 30.985 29.700 0.065 0.000 1.212 87 E HN 0.791 nan 8.360 nan 0.000 0.415 88 N N 3.005 121.725 118.700 0.033 0.000 2.716 88 N HA -0.292 4.447 4.740 -0.002 0.000 0.250 88 N C 0.535 175.999 175.510 -0.077 0.000 1.033 88 N CA 0.484 53.549 53.050 0.026 0.000 0.727 88 N CB -0.812 37.737 38.487 0.103 0.000 0.950 88 N HN 0.926 nan 8.380 nan 0.000 0.541 89 G N -1.601 107.086 108.800 -0.187 0.000 2.162 89 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 89 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 89 G C -0.061 174.427 174.900 -0.687 0.000 0.976 89 G CA 0.550 45.380 45.100 -0.451 0.000 0.655 89 G HN 0.453 nan 8.290 nan 0.000 0.533 90 F N -0.680 119.238 119.950 -0.054 0.000 2.563 90 F HA 0.653 5.178 4.527 -0.002 0.000 0.316 90 F C 0.573 176.347 175.800 -0.042 0.000 1.076 90 F CA -1.187 56.782 58.000 -0.052 0.000 0.921 90 F CB 1.753 40.736 39.000 -0.028 0.000 1.209 90 F HN 0.058 nan 8.300 nan 0.000 0.462 91 M N 3.311 123.009 119.600 0.162 0.000 2.268 91 M HA 0.085 4.563 4.480 -0.002 0.000 0.349 91 M C 0.576 176.928 176.300 0.087 0.000 1.485 91 M CA 0.202 55.548 55.300 0.076 0.000 1.094 91 M CB 0.827 33.448 32.600 0.034 0.000 1.843 91 M HN 0.744 nan 8.290 nan 0.000 0.460 92 K N 3.527 123.971 120.400 0.073 0.000 2.141 92 K HA 0.156 4.475 4.320 -0.002 0.000 0.202 92 K C -0.239 176.390 176.600 0.049 0.000 1.045 92 K CA 1.229 57.553 56.287 0.062 0.000 0.971 92 K CB 0.570 33.107 32.500 0.062 0.000 0.795 92 K HN 0.794 nan 8.250 nan 0.000 0.459 93 Q N -1.129 118.701 119.800 0.050 0.000 2.372 93 Q HA 0.582 4.920 4.340 -0.002 0.000 0.273 93 Q C -0.829 175.190 176.000 0.031 0.000 1.078 93 Q CA -0.583 55.248 55.803 0.046 0.000 0.806 93 Q CB 2.430 31.199 28.738 0.052 0.000 1.332 93 Q HN 0.363 nan 8.270 nan 0.000 0.435 94 G N 1.022 109.841 108.800 0.032 0.000 2.325 94 G HA2 0.025 3.983 3.960 -0.002 0.000 0.285 94 G HA3 0.025 3.983 3.960 -0.002 0.000 0.285 94 G C -1.765 173.154 174.900 0.032 0.000 1.303 94 G CA -0.811 44.277 45.100 -0.019 0.000 0.970 94 G HN 0.794 nan 8.290 nan 0.000 0.490 95 H N -0.567 118.524 119.070 0.035 0.000 2.894 95 H HA 0.727 5.282 4.556 -0.003 0.000 0.368 95 H C -0.198 175.144 175.328 0.022 0.000 1.181 95 H CA -0.915 55.154 56.048 0.034 0.000 1.146 95 H CB 1.345 31.132 29.762 0.042 0.000 1.839 95 H HN 0.676 nan 8.280 nan 0.000 0.557 96 R N 0.259 120.861 120.500 0.171 0.000 2.641 96 R HA 0.422 4.761 4.340 -0.002 0.000 0.269 96 R C 0.395 176.794 176.300 0.166 0.000 1.074 96 R CA 0.753 56.908 56.100 0.093 0.000 1.133 96 R CB 0.544 30.887 30.300 0.071 0.000 1.029 96 R HN 1.008 nan 8.270 nan 0.000 0.488 97 G N 1.280 110.087 108.800 0.011 0.000 2.396 97 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.254 97 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.254 97 G C -1.469 173.362 174.900 -0.114 0.000 1.248 97 G CA -0.878 44.200 45.100 -0.036 0.000 1.033 97 G HN 0.569 nan 8.290 nan 0.000 0.502 98 W N 0.295 121.675 121.300 0.133 0.000 2.216 98 W HA 0.570 5.229 4.660 -0.003 0.000 0.326 98 W C 1.506 178.097 176.519 0.120 0.000 1.319 98 W CA -0.435 56.970 57.345 0.100 0.000 1.213 98 W CB 0.565 30.084 29.460 0.098 0.000 1.171 98 W HN 0.399 nan 8.180 nan 0.000 0.557 99 L N 4.314 125.695 121.223 0.263 0.000 2.640 99 L HA 0.163 4.501 4.340 -0.002 0.000 0.230 99 L C 0.256 177.210 176.870 0.140 0.000 1.123 99 L CA -0.127 54.771 54.840 0.098 0.000 0.900 99 L CB -0.623 41.403 42.059 -0.055 0.000 1.146 99 L HN 0.285 nan 8.230 nan 0.000 0.484 100 V N -5.032 115.002 119.914 0.200 0.000 3.001 100 V HA 0.513 4.631 4.120 -0.002 0.000 0.314 100 V C -0.909 175.256 176.094 0.118 0.000 1.099 100 V CA -0.990 61.385 62.300 0.124 0.000 0.989 100 V CB 2.464 34.330 31.823 0.071 0.000 1.040 100 V HN -0.131 nan 8.190 nan 0.000 0.434 101 D N 1.743 122.184 120.400 0.069 0.000 2.336 101 D HA 0.345 4.984 4.640 -0.002 0.000 0.249 101 D C 0.728 177.017 176.300 -0.019 0.000 1.213 101 D CA 0.049 54.081 54.000 0.052 0.000 0.870 101 D CB 1.133 41.966 40.800 0.055 0.000 1.076 101 D HN 0.633 nan 8.370 nan 0.000 0.483 102 L N 2.615 123.803 121.223 -0.059 0.000 2.446 102 L HA 0.030 4.369 4.340 -0.002 0.000 0.219 102 L C 1.841 178.661 176.870 -0.084 0.000 1.116 102 L CA 0.880 55.626 54.840 -0.157 0.000 0.844 102 L CB 0.020 41.899 42.059 -0.300 0.000 0.970 102 L HN 0.504 nan 8.230 nan 0.000 0.457 103 T N -5.162 109.372 114.554 -0.032 0.000 3.057 103 T HA 0.478 4.827 4.350 -0.002 0.000 0.254 103 T C 1.038 175.686 174.700 -0.086 0.000 0.965 103 T CA 0.455 62.486 62.100 -0.115 0.000 0.978 103 T CB 1.187 70.056 68.868 0.000 0.000 1.169 103 T HN 0.334 nan 8.240 nan 0.000 0.489 104 G N 1.726 110.530 108.800 0.007 0.000 2.475 104 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.223 104 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.223 104 G C 0.424 175.372 174.900 0.080 0.000 1.201 104 G CA 0.304 45.421 45.100 0.029 0.000 0.962 104 G HN 0.431 nan 8.290 nan 0.000 0.586 105 E N -0.577 119.669 120.200 0.076 0.000 2.274 105 E HA 0.053 4.401 4.350 -0.002 0.000 0.194 105 E C 1.193 177.803 176.600 0.017 0.000 0.996 105 E CA 0.276 56.744 56.400 0.115 0.000 0.840 105 E CB -0.072 29.689 29.700 0.101 0.000 0.772 105 E HN 0.389 nan 8.360 nan 0.000 0.491 106 L N 2.158 123.404 121.223 0.038 0.000 2.385 106 L HA 0.147 4.485 4.340 -0.002 0.000 0.281 106 L C -0.406 176.557 176.870 0.155 0.000 1.106 106 L CA -0.091 54.800 54.840 0.085 0.000 0.856 106 L CB 0.713 42.840 42.059 0.113 0.000 1.186 106 L HN -0.050 nan 8.230 nan 0.000 0.453 107 V N 1.840 121.801 119.914 0.079 0.000 3.126 107 V HA 0.947 5.066 4.120 -0.002 0.000 0.314 107 V C 0.717 176.847 176.094 0.059 0.000 1.138 107 V CA -0.379 61.977 62.300 0.093 0.000 1.034 107 V CB 1.135 32.983 31.823 0.043 0.000 1.075 107 V HN 0.994 nan 8.190 nan 0.000 0.442 108 G N -0.182 108.646 108.800 0.046 0.000 2.160 108 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.251 108 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.251 108 G C 0.175 175.056 174.900 -0.032 0.000 1.008 108 G CA 0.214 45.319 45.100 0.009 0.000 0.724 108 G HN 1.177 nan 8.290 nan 0.000 0.514 109 C N 0.014 119.271 119.300 -0.071 0.000 2.351 109 C HA 0.764 5.223 4.460 -0.002 0.000 0.359 109 C C 1.093 175.943 174.990 -0.234 0.000 1.193 109 C CA -0.128 58.791 59.018 -0.166 0.000 2.270 109 C CB 1.778 29.339 27.740 -0.299 0.000 2.369 109 C HN 0.488 nan 8.230 nan 0.000 0.553 110 S N 2.206 117.782 115.700 -0.208 0.000 2.080 110 S HA 0.262 4.730 4.470 -0.002 0.000 0.162 110 S C -2.673 171.843 174.600 -0.140 0.000 1.618 110 S CA -0.469 57.627 58.200 -0.173 0.000 1.200 110 S CB -0.034 63.082 63.200 -0.140 0.000 1.135 110 S HN 0.584 nan 8.310 nan 0.000 0.455 111 P HA -0.020 nan 4.420 nan 0.000 0.264 111 P C 0.198 177.418 177.300 -0.133 0.000 1.193 111 P CA -0.025 62.844 63.100 -0.384 0.000 0.763 111 P CB 0.436 31.563 31.700 -0.956 0.000 0.810 112 V N 5.674 125.530 119.914 -0.097 0.000 2.557 112 V HA -0.065 4.053 4.120 -0.002 0.000 0.301 112 V C 1.256 177.322 176.094 -0.046 0.000 1.026 112 V CA 0.752 62.962 62.300 -0.152 0.000 1.137 112 V CB 0.710 32.333 31.823 -0.334 0.000 0.917 112 V HN 0.420 nan 8.190 nan 0.000 0.484 113 V N 6.381 126.287 119.914 -0.015 0.000 2.949 113 V HA 0.638 4.757 4.120 -0.002 0.000 0.245 113 V C 0.733 176.822 176.094 -0.009 0.000 1.086 113 V CA 1.248 63.546 62.300 -0.003 0.000 1.097 113 V CB 0.356 32.169 31.823 -0.016 0.000 0.762 113 V HN 1.305 nan 8.190 nan 0.000 0.470 114 A N -0.611 122.219 122.820 0.017 0.000 2.567 114 A HA 0.677 4.996 4.320 -0.002 0.000 0.291 114 A C -1.157 176.493 177.584 0.110 0.000 1.048 114 A CA -0.493 51.565 52.037 0.035 0.000 0.661 114 A CB 1.236 20.230 19.000 -0.010 0.000 1.288 114 A HN 0.212 nan 8.150 nan 0.000 0.424 115 E N -0.153 120.121 120.200 0.124 0.000 2.272 115 E HA 0.708 5.057 4.350 -0.002 0.000 0.269 115 E C -2.144 174.620 176.600 0.272 0.000 0.877 115 E CA -0.462 56.047 56.400 0.181 0.000 0.755 115 E CB 1.815 31.542 29.700 0.046 0.000 1.192 115 E HN 0.810 nan 8.360 nan 0.000 0.422 116 F N 1.978 122.023 119.950 0.159 0.000 2.635 116 F HA 0.420 4.945 4.527 -0.002 0.000 0.314 116 F C 0.348 176.241 175.800 0.155 0.000 1.119 116 F CA 0.396 58.461 58.000 0.110 0.000 1.000 116 F CB 1.843 40.861 39.000 0.029 0.000 1.278 116 F HN 0.606 nan 8.300 nan 0.000 0.446 117 G N 2.883 111.290 108.800 -0.654 0.000 2.258 117 G HA2 0.136 4.094 3.960 -0.002 0.000 0.274 117 G HA3 0.136 4.094 3.960 -0.002 0.000 0.274 117 G C 1.158 175.896 174.900 -0.270 0.000 1.021 117 G CA 1.073 45.900 45.100 -0.456 0.000 0.798 117 G HN 2.428 nan 8.290 nan 0.000 0.507 118 G N -1.861 106.770 108.800 -0.281 0.000 2.157 118 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 118 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 118 G C 0.034 174.580 174.900 -0.590 0.000 0.979 118 G CA 0.743 45.599 45.100 -0.406 0.000 0.650 118 G HN 1.429 nan 8.290 nan 0.000 0.529 119 H N -0.289 118.698 119.070 -0.138 0.000 2.600 119 H HA 0.485 5.040 4.556 -0.002 0.000 0.357 119 H C 0.319 175.547 175.328 -0.167 0.000 1.106 119 H CA -0.711 55.171 56.048 -0.277 0.000 1.193 119 H CB 1.284 30.624 29.762 -0.703 0.000 1.594 119 H HN 0.238 nan 8.280 nan 0.000 0.526 120 R N 1.742 122.172 120.500 -0.116 0.000 2.410 120 R HA 0.322 4.660 4.340 -0.002 0.000 0.288 120 R C -0.809 175.385 176.300 -0.177 0.000 1.051 120 R CA -0.309 55.682 56.100 -0.182 0.000 1.021 120 R CB 0.826 30.782 30.300 -0.572 0.000 1.032 120 R HN 0.468 nan 8.270 nan 0.000 0.481 121 Y N 0.015 120.317 120.300 0.003 0.000 2.429 121 Y HA 0.447 4.996 4.550 -0.002 0.000 0.342 121 Y C 0.237 176.205 175.900 0.112 0.000 1.004 121 Y CA -0.879 57.291 58.100 0.117 0.000 1.075 121 Y CB 2.073 40.572 38.460 0.065 0.000 1.214 121 Y HN 0.623 nan 8.280 nan 0.000 0.455 122 A N 1.771 124.794 122.820 0.338 0.000 2.340 122 A HA 0.541 4.860 4.320 -0.002 0.000 0.268 122 A C 0.261 177.902 177.584 0.096 0.000 1.100 122 A CA -0.428 51.747 52.037 0.230 0.000 0.803 122 A CB 0.052 19.139 19.000 0.145 0.000 1.043 122 A HN 0.806 nan 8.150 nan 0.000 0.488 123 S N 1.182 116.892 115.700 0.017 0.000 2.617 123 S HA 0.697 5.166 4.470 -0.002 0.000 0.255 123 S C 0.816 175.400 174.600 -0.027 0.000 1.318 123 S CA 0.222 58.410 58.200 -0.021 0.000 0.978 123 S CB 0.313 63.474 63.200 -0.064 0.000 0.961 123 S HN 2.701 nan 8.310 nan 0.000 0.582 124 G N -0.190 108.601 108.800 -0.015 0.000 2.472 124 G HA2 0.056 4.015 3.960 -0.002 0.000 0.205 124 G HA3 0.056 4.015 3.960 -0.002 0.000 0.205 124 G C -0.700 174.200 174.900 -0.001 0.000 1.270 124 G CA -0.168 44.927 45.100 -0.007 0.000 0.974 124 G HN 1.278 nan 8.290 nan 0.000 0.542 125 M N 0.412 120.009 119.600 -0.005 0.000 2.209 125 M HA 0.698 5.177 4.480 -0.002 0.000 0.355 125 M C -0.439 175.856 176.300 -0.009 0.000 1.171 125 M CA -0.515 54.781 55.300 -0.007 0.000 1.069 125 M CB 1.710 34.307 32.600 -0.005 0.000 1.622 125 M HN 0.776 nan 8.290 nan 0.000 0.459 126 V N 7.333 127.239 119.914 -0.014 0.000 2.378 126 V HA 0.462 4.580 4.120 -0.002 0.000 0.288 126 V C -0.311 175.772 176.094 -0.018 0.000 1.016 126 V CA -0.575 61.715 62.300 -0.016 0.000 0.840 126 V CB 1.136 32.944 31.823 -0.026 0.000 0.994 126 V HN 0.810 nan 8.190 nan 0.000 0.431 127 I N 5.032 125.599 120.570 -0.004 0.000 2.331 127 I HA 0.371 4.540 4.170 -0.002 0.000 0.292 127 I C -0.342 175.780 176.117 0.009 0.000 0.998 127 I CA -0.584 60.721 61.300 0.009 0.000 1.267 127 I CB 1.854 39.870 38.000 0.025 0.000 1.386 127 I HN 0.286 nan 8.210 nan 0.000 0.476 128 V N 6.085 125.999 119.914 -0.001 0.000 2.333 128 V HA 0.463 4.582 4.120 -0.002 0.000 0.274 128 V C 0.126 176.272 176.094 0.087 0.000 1.028 128 V CA -0.035 62.267 62.300 0.004 0.000 0.851 128 V CB 1.097 32.845 31.823 -0.124 0.000 1.000 128 V HN 0.877 nan 8.190 nan 0.000 0.456 129 T N 2.799 117.449 114.554 0.161 0.000 2.598 129 T HA 0.870 5.218 4.350 -0.002 0.000 0.289 129 T C -0.190 174.617 174.700 0.179 0.000 1.056 129 T CA 0.514 62.705 62.100 0.152 0.000 1.088 129 T CB 1.565 70.488 68.868 0.091 0.000 1.519 129 T HN 1.588 nan 8.240 nan 0.000 0.488 130 G N 1.003 109.864 108.800 0.102 0.000 2.384 130 G HA2 0.120 4.079 3.960 -0.002 0.000 0.668 130 G HA3 0.120 4.079 3.960 -0.002 0.000 0.668 130 G C -0.880 174.036 174.900 0.026 0.000 1.280 130 G CA -0.102 45.029 45.100 0.051 0.000 0.992 130 G HN 0.774 nan 8.290 nan 0.000 0.512 131 K N 0.210 120.601 120.400 -0.016 0.000 2.336 131 K HA 0.510 4.829 4.320 -0.002 0.000 0.262 131 K C 0.840 177.427 176.600 -0.023 0.000 0.992 131 K CA 1.218 57.492 56.287 -0.023 0.000 0.927 131 K CB 0.201 32.675 32.500 -0.043 0.000 0.956 131 K HN 2.614 nan 8.250 nan 0.000 0.495 132 G N 1.775 110.570 108.800 -0.009 0.000 2.690 132 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.686 132 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.686 132 G C -0.413 174.503 174.900 0.028 0.000 1.277 132 G CA -0.110 44.991 45.100 0.002 0.000 0.799 132 G HN 0.851 nan 8.290 nan 0.000 0.613 133 N N -1.094 117.624 118.700 0.030 0.000 2.204 133 N HA 0.451 5.190 4.740 -0.002 0.000 0.219 133 N C 0.316 175.857 175.510 0.051 0.000 1.151 133 N CA 0.600 53.672 53.050 0.036 0.000 0.867 133 N CB 1.304 39.801 38.487 0.017 0.000 1.043 133 N HN 0.984 nan 8.380 nan 0.000 0.516 134 S N -1.754 113.990 115.700 0.074 0.000 2.546 134 S HA 0.612 5.081 4.470 -0.002 0.000 0.274 134 S C 0.512 175.216 174.600 0.173 0.000 1.121 134 S CA 0.110 58.368 58.200 0.097 0.000 0.887 134 S CB 1.049 64.287 63.200 0.063 0.000 1.094 134 S HN 0.663 nan 8.310 nan 0.000 0.474 135 G N 3.547 112.483 108.800 0.227 0.000 2.238 135 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.217 135 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.217 135 G C 0.744 175.866 174.900 0.370 0.000 0.996 135 G CA 0.461 45.783 45.100 0.369 0.000 0.632 135 G HN 0.682 nan 8.290 nan 0.000 0.503 136 K N 0.137 120.701 120.400 0.274 0.000 2.103 136 K HA 0.074 4.393 4.320 -0.002 0.000 0.204 136 K C 2.551 179.165 176.600 0.022 0.000 1.052 136 K CA 1.519 57.880 56.287 0.123 0.000 0.945 136 K CB -0.252 32.334 32.500 0.143 0.000 0.722 136 K HN 0.324 nan 8.250 nan 0.000 0.443 137 T N 1.694 116.308 114.554 0.101 0.000 2.708 137 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 137 T C -1.076 173.727 174.700 0.172 0.000 1.037 137 T CA 1.250 63.436 62.100 0.142 0.000 1.146 137 T CB -0.858 68.117 68.868 0.177 0.000 0.865 137 T HN 0.108 nan 8.240 nan 0.000 0.435 138 P HA -0.001 nan 4.420 nan 0.000 0.218 138 P C 1.665 178.945 177.300 -0.034 0.000 1.149 138 P CA 0.463 63.642 63.100 0.133 0.000 0.817 138 P CB -0.121 31.737 31.700 0.263 0.000 0.785 139 L N 0.466 121.589 121.223 -0.168 0.000 2.027 139 L HA -0.099 4.239 4.340 -0.002 0.000 0.206 139 L C 2.173 178.816 176.870 -0.379 0.000 1.074 139 L CA 2.129 56.715 54.840 -0.424 0.000 0.745 139 L CB -1.255 40.262 42.059 -0.904 0.000 0.898 139 L HN -0.056 nan 8.230 nan 0.000 0.433 140 V N -2.436 117.293 119.914 -0.309 0.000 2.332 140 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 140 V C 2.538 178.373 176.094 -0.431 0.000 1.055 140 V CA 1.704 63.797 62.300 -0.344 0.000 1.038 140 V CB -1.308 30.344 31.823 -0.284 0.000 0.651 140 V HN 0.465 nan 8.190 nan 0.000 0.450 141 H N 0.937 119.863 119.070 -0.241 0.000 2.389 141 H HA 0.084 4.639 4.556 -0.002 0.000 0.299 141 H C 2.533 177.619 175.328 -0.403 0.000 1.081 141 H CA 1.903 57.781 56.048 -0.284 0.000 1.345 141 H CB -0.225 29.506 29.762 -0.052 0.000 1.393 141 H HN 0.590 nan 8.280 nan 0.000 0.520 142 A N 1.111 123.802 122.820 -0.215 0.000 1.898 142 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 142 A C 2.687 180.010 177.584 -0.435 0.000 1.181 142 A CA 0.790 52.661 52.037 -0.276 0.000 0.620 142 A CB -0.808 18.049 19.000 -0.237 0.000 0.819 142 A HN 0.258 nan 8.150 nan 0.000 0.442 143 L N -0.739 120.199 121.223 -0.475 0.000 2.046 143 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 143 L C 2.837 179.342 176.870 -0.608 0.000 1.077 143 L CA 1.160 55.672 54.840 -0.547 0.000 0.747 143 L CB -0.786 40.992 42.059 -0.469 0.000 0.896 143 L HN 0.516 nan 8.230 nan 0.000 0.432 144 G N -0.791 107.580 108.800 -0.716 0.000 2.446 144 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 144 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 144 G C 1.504 175.897 174.900 -0.845 0.000 1.168 144 G CA 0.625 45.150 45.100 -0.959 0.000 0.771 144 G HN 0.296 nan 8.290 nan 0.000 0.551 145 E N 1.076 120.810 120.200 -0.776 0.000 2.051 145 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 145 E C 2.841 179.262 176.600 -0.299 0.000 0.991 145 E CA 1.258 57.500 56.400 -0.263 0.000 0.799 145 E CB -0.387 29.246 29.700 -0.110 0.000 0.748 145 E HN 0.283 nan 8.360 nan 0.000 0.449 146 A N 1.206 123.708 122.820 -0.529 0.000 1.898 146 A HA -0.091 4.227 4.320 -0.002 0.000 0.216 146 A C 2.451 179.673 177.584 -0.604 0.000 1.181 146 A CA 1.152 52.692 52.037 -0.828 0.000 0.620 146 A CB -0.616 17.364 19.000 -1.700 0.000 0.819 146 A HN 0.296 nan 8.150 nan 0.000 0.442 147 L N -0.796 120.107 121.223 -0.533 0.000 2.217 147 L HA -0.034 4.304 4.340 -0.002 0.000 0.211 147 L C 2.763 179.512 176.870 -0.202 0.000 1.107 147 L CA 0.762 55.394 54.840 -0.348 0.000 0.783 147 L CB -0.890 40.947 42.059 -0.371 0.000 0.919 147 L HN 0.486 nan 8.230 nan 0.000 0.442 148 G N -0.209 108.484 108.800 -0.178 0.000 2.440 148 G HA2 0.027 3.985 3.960 -0.002 0.000 0.218 148 G HA3 0.027 3.985 3.960 -0.002 0.000 0.218 148 G C 1.261 176.134 174.900 -0.044 0.000 1.154 148 G CA 1.026 46.086 45.100 -0.067 0.000 0.767 148 G HN 0.541 nan 8.290 nan 0.000 0.552 149 G N 0.372 109.143 108.800 -0.048 0.000 2.601 149 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.306 149 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.306 149 G C 1.201 176.112 174.900 0.019 0.000 1.172 149 G CA 0.927 46.028 45.100 0.001 0.000 0.966 149 G HN 0.550 nan 8.290 nan 0.000 0.542 150 K N 1.491 121.904 120.400 0.022 0.000 2.432 150 K HA 0.133 4.451 4.320 -0.002 0.000 0.196 150 K C -0.021 176.593 176.600 0.024 0.000 1.038 150 K CA 0.871 57.173 56.287 0.025 0.000 0.986 150 K CB 0.050 32.566 32.500 0.027 0.000 0.782 150 K HN 0.433 nan 8.250 nan 0.000 0.485 151 D N 1.027 121.439 120.400 0.019 0.000 2.228 151 D HA 0.178 4.816 4.640 -0.002 0.000 0.247 151 D C -0.354 175.962 176.300 0.027 0.000 0.995 151 D CA -0.408 53.606 54.000 0.024 0.000 0.903 151 D CB 1.367 42.177 40.800 0.016 0.000 1.205 151 D HN -0.161 nan 8.370 nan 0.000 0.459 152 K N 0.666 121.074 120.400 0.012 0.000 2.295 152 K HA 0.165 4.483 4.320 -0.002 0.000 0.270 152 K C -0.259 176.321 176.600 -0.033 0.000 1.011 152 K CA -0.333 55.930 56.287 -0.040 0.000 0.953 152 K CB 0.483 32.918 32.500 -0.108 0.000 0.956 152 K HN 0.415 nan 8.250 nan 0.000 0.477 153 Y N -0.904 119.326 120.300 -0.116 0.000 2.419 153 Y HA 0.607 5.156 4.550 -0.002 0.000 0.328 153 Y C -0.457 175.317 175.900 -0.211 0.000 1.162 153 Y CA -1.435 56.571 58.100 -0.156 0.000 1.174 153 Y CB 0.917 39.287 38.460 -0.149 0.000 1.228 153 Y HN 0.481 nan 8.280 nan 0.000 0.473 154 A N 2.122 124.820 122.820 -0.202 0.000 2.301 154 A HA 0.640 4.959 4.320 -0.002 0.000 0.312 154 A C -0.515 177.010 177.584 -0.099 0.000 1.182 154 A CA -0.636 51.211 52.037 -0.318 0.000 0.826 154 A CB 0.203 18.960 19.000 -0.404 0.000 1.134 154 A HN 0.816 nan 8.150 nan 0.000 0.501 155 T N 2.239 116.723 114.554 -0.118 0.000 2.770 155 T HA 0.463 4.811 4.350 -0.002 0.000 0.283 155 T C -0.413 174.265 174.700 -0.037 0.000 0.988 155 T CA -0.253 61.839 62.100 -0.012 0.000 0.957 155 T CB 1.000 69.910 68.868 0.069 0.000 0.930 155 T HN 0.392 nan 8.240 nan 0.000 0.443 156 V N 5.221 125.132 119.914 -0.005 0.000 2.383 156 V HA 0.441 4.560 4.120 -0.002 0.000 0.275 156 V C 0.356 176.478 176.094 0.046 0.000 1.036 156 V CA -0.726 61.590 62.300 0.027 0.000 0.889 156 V CB 0.953 32.817 31.823 0.069 0.000 0.985 156 V HN 0.699 nan 8.190 nan 0.000 0.459 157 R N 4.210 124.679 120.500 -0.052 0.000 2.445 157 R HA 0.667 5.006 4.340 -0.002 0.000 0.308 157 R C -1.374 174.910 176.300 -0.026 0.000 0.961 157 R CA -0.480 55.462 56.100 -0.264 0.000 0.862 157 R CB 1.939 31.712 30.300 -0.879 0.000 1.144 157 R HN 0.600 nan 8.270 nan 0.000 0.447 158 F N 0.472 120.378 119.950 -0.073 0.000 2.604 158 F HA 0.389 4.915 4.527 -0.002 0.000 0.316 158 F C 0.328 176.157 175.800 0.049 0.000 1.136 158 F CA -0.384 57.552 58.000 -0.107 0.000 0.989 158 F CB 1.975 40.577 39.000 -0.664 0.000 1.258 158 F HN 0.707 nan 8.300 nan 0.000 0.451 159 G N 3.442 111.858 108.800 -0.640 0.000 2.246 159 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.273 159 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.273 159 G C -0.522 174.166 174.900 -0.353 0.000 1.055 159 G CA 0.284 44.912 45.100 -0.786 0.000 0.851 159 G HN 0.595 nan 8.290 nan 0.000 0.500 160 E N -0.377 119.675 120.200 -0.247 0.000 2.256 160 E HA 0.406 4.754 4.350 -0.002 0.000 0.267 160 E C -2.402 173.952 176.600 -0.409 0.000 0.892 160 E CA -2.013 54.146 56.400 -0.402 0.000 0.775 160 E CB 2.285 31.591 29.700 -0.657 0.000 1.207 160 E HN 0.074 nan 8.360 nan 0.000 0.420 161 P HA 0.231 nan 4.420 nan 0.000 0.225 161 P C -0.534 176.637 177.300 -0.215 0.000 1.768 161 P CA 0.207 63.186 63.100 -0.202 0.000 0.943 161 P CB -0.080 31.536 31.700 -0.140 0.000 1.936 162 L N -0.234 120.811 121.223 -0.298 0.000 2.327 162 L HA 0.444 4.782 4.340 -0.002 0.000 0.258 162 L C 0.724 177.590 176.870 -0.006 0.000 1.024 162 L CA -1.207 53.513 54.840 -0.201 0.000 0.825 162 L CB 1.955 43.807 42.059 -0.344 0.000 1.386 162 L HN -0.039 nan 8.230 nan 0.000 0.417 163 S N -0.288 115.443 115.700 0.053 0.000 2.560 163 S HA 0.342 4.811 4.470 -0.002 0.000 0.284 163 S C 1.079 175.788 174.600 0.181 0.000 1.327 163 S CA 0.225 58.479 58.200 0.091 0.000 1.055 163 S CB 0.934 64.167 63.200 0.054 0.000 0.868 163 S HN 1.180 nan 8.310 nan 0.000 0.506 164 G N 1.245 110.124 108.800 0.132 0.000 2.189 164 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.267 164 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.267 164 G C -0.084 174.892 174.900 0.127 0.000 0.975 164 G CA 0.465 45.630 45.100 0.108 0.000 0.644 164 G HN 0.850 nan 8.290 nan 0.000 0.537 165 Y N 1.207 121.515 120.300 0.014 0.000 2.436 165 Y HA 0.337 4.886 4.550 -0.002 0.000 0.336 165 Y C 1.036 176.957 175.900 0.035 0.000 1.049 165 Y CA -0.223 57.890 58.100 0.020 0.000 1.294 165 Y CB 0.529 38.979 38.460 -0.018 0.000 1.179 165 Y HN 0.305 nan 8.280 nan 0.000 0.520 166 N N 1.520 120.307 118.700 0.145 0.000 2.454 166 N HA -0.055 4.683 4.740 -0.002 0.000 0.254 166 N C 0.490 176.141 175.510 0.234 0.000 1.228 166 N CA 0.717 53.879 53.050 0.186 0.000 0.900 166 N CB 0.691 39.299 38.487 0.201 0.000 1.089 166 N HN 0.691 nan 8.380 nan 0.000 0.449 167 T N -1.498 113.171 114.554 0.193 0.000 3.170 167 T HA 0.150 4.499 4.350 -0.002 0.000 0.288 167 T C -0.236 174.660 174.700 0.327 0.000 0.992 167 T CA -0.584 61.580 62.100 0.107 0.000 0.909 167 T CB -0.152 68.705 68.868 -0.018 0.000 1.133 167 T HN 0.432 nan 8.240 nan 0.000 0.530 168 D N 0.764 121.396 120.400 0.388 0.000 2.317 168 D HA 0.243 4.882 4.640 -0.002 0.000 0.234 168 D C 0.381 176.911 176.300 0.384 0.000 1.112 168 D CA -0.850 53.358 54.000 0.347 0.000 0.840 168 D CB 1.053 41.981 40.800 0.213 0.000 1.078 168 D HN 0.075 nan 8.370 nan 0.000 0.486 169 F N 4.804 124.916 119.950 0.270 0.000 2.161 169 F HA -0.229 4.296 4.527 -0.002 0.000 0.300 169 F C 1.560 177.409 175.800 0.083 0.000 1.089 169 F CA 1.390 59.451 58.000 0.102 0.000 1.282 169 F CB 0.149 39.249 39.000 0.167 0.000 1.010 169 F HN 0.354 nan 8.300 nan 0.000 0.485 170 N N -0.013 118.812 118.700 0.209 0.000 2.331 170 N HA -0.108 4.630 4.740 -0.002 0.000 0.180 170 N C 1.959 177.474 175.510 0.010 0.000 1.019 170 N CA 1.291 54.407 53.050 0.110 0.000 0.881 170 N CB -0.474 38.125 38.487 0.187 0.000 0.972 170 N HN 0.246 nan 8.380 nan 0.000 0.435 171 V N 0.693 120.626 119.914 0.033 0.000 2.453 171 V HA -0.135 3.984 4.120 -0.002 0.000 0.247 171 V C 1.936 178.006 176.094 -0.041 0.000 1.048 171 V CA 0.830 63.144 62.300 0.024 0.000 1.049 171 V CB -0.615 31.254 31.823 0.076 0.000 0.672 171 V HN 0.122 nan 8.190 nan 0.000 0.457 172 F N 1.935 121.664 119.950 -0.368 0.000 2.065 172 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 172 F C 2.377 177.858 175.800 -0.530 0.000 1.112 172 F CA 2.337 59.974 58.000 -0.605 0.000 1.212 172 F CB -0.780 37.441 39.000 -1.298 0.000 0.975 172 F HN 0.128 nan 8.300 nan 0.000 0.476 173 V N -1.660 117.857 119.914 -0.661 0.000 2.427 173 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 173 V C 2.293 178.184 176.094 -0.338 0.000 1.051 173 V CA 2.237 64.188 62.300 -0.583 0.000 1.048 173 V CB -1.118 30.472 31.823 -0.389 0.000 0.666 173 V HN 0.468 nan 8.190 nan 0.000 0.456 174 D N 0.697 120.999 120.400 -0.164 0.000 2.104 174 D HA -0.256 4.382 4.640 -0.002 0.000 0.194 174 D C 1.780 177.930 176.300 -0.250 0.000 0.994 174 D CA 2.069 56.017 54.000 -0.086 0.000 0.830 174 D CB -0.088 40.745 40.800 0.055 0.000 0.959 174 D HN 0.512 nan 8.370 nan 0.000 0.452 175 D N 0.285 120.559 120.400 -0.210 0.000 2.117 175 D HA -0.100 4.539 4.640 -0.002 0.000 0.197 175 D C 2.260 178.407 176.300 -0.256 0.000 0.987 175 D CA 0.546 54.436 54.000 -0.182 0.000 0.829 175 D CB -0.293 40.450 40.800 -0.096 0.000 0.961 175 D HN 0.403 nan 8.370 nan 0.000 0.460 176 I N 0.880 121.216 120.570 -0.391 0.000 2.315 176 I HA -0.193 3.975 4.170 -0.002 0.000 0.248 176 I C 2.431 178.339 176.117 -0.349 0.000 1.117 176 I CA 0.762 61.828 61.300 -0.390 0.000 1.404 176 I CB -0.168 37.485 38.000 -0.578 0.000 1.071 176 I HN -0.085 nan 8.210 nan 0.000 0.419 177 A N 1.073 123.608 122.820 -0.475 0.000 1.877 177 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 177 A C 2.441 179.731 177.584 -0.491 0.000 1.186 177 A CA 1.879 53.544 52.037 -0.620 0.000 0.620 177 A CB -0.658 17.609 19.000 -1.221 0.000 0.822 177 A HN 0.358 nan 8.150 nan 0.000 0.443 178 R N -0.303 119.932 120.500 -0.441 0.000 2.091 178 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 178 R C 2.268 178.530 176.300 -0.064 0.000 1.136 178 R CA 1.638 57.603 56.100 -0.226 0.000 0.959 178 R CB -0.475 29.733 30.300 -0.155 0.000 0.856 178 R HN 0.418 nan 8.270 nan 0.000 0.437 179 A N 0.938 123.728 122.820 -0.049 0.000 1.883 179 A HA -0.185 4.133 4.320 -0.002 0.000 0.217 179 A C 2.256 179.912 177.584 0.120 0.000 1.186 179 A CA 1.809 53.892 52.037 0.075 0.000 0.624 179 A CB -0.493 18.501 19.000 -0.010 0.000 0.822 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 M N -0.907 118.725 119.600 0.054 0.000 2.319 180 M HA 0.001 4.480 4.480 -0.002 0.000 0.265 180 M C 1.928 178.389 176.300 0.269 0.000 1.068 180 M CA 0.957 56.360 55.300 0.172 0.000 1.118 180 M CB -0.349 32.337 32.600 0.143 0.000 1.395 180 M HN 0.349 nan 8.290 nan 0.000 0.435 181 L N -0.491 120.825 121.223 0.154 0.000 2.217 181 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 181 L C 2.000 178.910 176.870 0.067 0.000 1.107 181 L CA 1.132 56.067 54.840 0.157 0.000 0.783 181 L CB -0.162 41.927 42.059 0.049 0.000 0.919 181 L HN 0.393 nan 8.230 nan 0.000 0.442 182 Q N -2.366 117.451 119.800 0.029 0.000 2.211 182 Q HA 0.224 4.562 4.340 -0.002 0.000 0.242 182 Q C -0.370 175.370 176.000 -0.433 0.000 0.825 182 Q CA 0.036 55.715 55.803 -0.207 0.000 0.951 182 Q CB 1.275 29.832 28.738 -0.302 0.000 1.130 182 Q HN 0.431 nan 8.270 nan 0.000 0.496 183 H N -0.755 118.461 119.070 0.244 0.000 2.930 183 H HA 0.268 4.823 4.556 -0.002 0.000 0.371 183 H C -0.055 175.193 175.328 -0.133 0.000 1.169 183 H CA -0.425 55.683 56.048 0.100 0.000 1.157 183 H CB 2.007 31.771 29.762 0.004 0.000 1.789 183 H HN -0.049 nan 8.280 nan 0.000 0.547 184 R N 1.288 121.441 120.500 -0.578 0.000 2.127 184 R HA 0.133 4.472 4.340 -0.002 0.000 0.217 184 R C -0.384 175.700 176.300 -0.360 0.000 1.074 184 R CA 0.609 56.091 56.100 -1.031 0.000 0.991 184 R CB 0.522 30.009 30.300 -1.356 0.000 0.895 184 R HN 0.228 nan 8.270 nan 0.000 0.450 185 V N 2.179 121.982 119.914 -0.186 0.000 2.444 185 V HA 0.411 4.530 4.120 -0.002 0.000 0.294 185 V C -0.613 175.467 176.094 -0.022 0.000 1.022 185 V CA -0.663 61.574 62.300 -0.104 0.000 0.850 185 V CB 1.750 33.513 31.823 -0.101 0.000 0.992 185 V HN 0.098 nan 8.190 nan 0.000 0.426 186 I N 4.701 125.249 120.570 -0.037 0.000 2.533 186 I HA 0.577 4.746 4.170 -0.002 0.000 0.290 186 I C -0.748 175.342 176.117 -0.046 0.000 1.056 186 I CA -0.866 60.425 61.300 -0.015 0.000 1.057 186 I CB 2.450 40.442 38.000 -0.013 0.000 1.240 186 I HN 0.266 nan 8.210 nan 0.000 0.423 187 V N 6.725 126.625 119.914 -0.024 0.000 2.513 187 V HA 0.505 4.624 4.120 -0.002 0.000 0.299 187 V C -0.178 175.893 176.094 -0.038 0.000 1.035 187 V CA -0.504 61.737 62.300 -0.097 0.000 0.889 187 V CB 2.140 33.834 31.823 -0.215 0.000 0.988 187 V HN 0.460 nan 8.190 nan 0.000 0.440 188 I N 3.678 124.241 120.570 -0.012 0.000 2.389 188 I HA 0.434 4.603 4.170 -0.002 0.000 0.288 188 I C -1.044 175.128 176.117 0.092 0.000 0.999 188 I CA -0.261 61.095 61.300 0.094 0.000 1.129 188 I CB 1.824 39.930 38.000 0.177 0.000 1.288 188 I HN 0.520 nan 8.210 nan 0.000 0.444 189 D N 5.362 125.841 120.400 0.131 0.000 2.440 189 D HA 0.451 5.090 4.640 -0.002 0.000 0.252 189 D C -0.674 175.781 176.300 0.257 0.000 1.180 189 D CA 0.016 54.121 54.000 0.175 0.000 0.894 189 D CB 1.238 42.169 40.800 0.217 0.000 1.111 189 D HN 0.585 nan 8.370 nan 0.000 0.544 190 S N 1.976 117.792 115.700 0.194 0.000 2.840 190 S HA 0.397 4.865 4.470 -0.002 0.000 0.307 190 S C 0.053 174.746 174.600 0.155 0.000 1.180 190 S CA -0.688 57.598 58.200 0.143 0.000 0.846 190 S CB 0.778 64.034 63.200 0.092 0.000 1.233 190 S HN 0.086 nan 8.310 nan 0.000 0.548 191 L N 1.240 122.553 121.223 0.150 0.000 2.612 191 L HA 0.418 4.756 4.340 -0.002 0.000 0.230 191 L C 2.189 179.136 176.870 0.128 0.000 1.140 191 L CA 0.713 55.663 54.840 0.184 0.000 0.896 191 L CB -1.364 40.796 42.059 0.169 0.000 1.065 191 L HN 0.895 nan 8.230 nan 0.000 0.447 192 K N 0.330 120.762 120.400 0.053 0.000 2.020 192 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 192 K C 1.411 178.017 176.600 0.010 0.000 1.050 192 K CA 1.939 58.232 56.287 0.010 0.000 0.929 192 K CB 0.142 32.614 32.500 -0.047 0.000 0.714 192 K HN 0.248 nan 8.250 nan 0.000 0.443 193 N N 0.333 119.003 118.700 -0.051 0.000 2.467 193 N HA -0.070 4.668 4.740 -0.002 0.000 0.184 193 N C 1.412 177.055 175.510 0.221 0.000 1.106 193 N CA 0.903 53.942 53.050 -0.018 0.000 0.892 193 N CB 0.342 38.648 38.487 -0.302 0.000 0.969 193 N HN 0.323 nan 8.380 nan 0.000 0.454 194 V N -1.491 118.613 119.914 0.315 0.000 2.300 194 V HA 0.097 4.216 4.120 -0.002 0.000 0.241 194 V C 1.185 177.411 176.094 0.220 0.000 1.034 194 V CA 0.579 63.103 62.300 0.373 0.000 1.021 194 V CB -0.366 31.747 31.823 0.483 0.000 0.662 194 V HN -0.129 nan 8.190 nan 0.000 0.458 208 S N 4.993 120.654 115.700 -0.065 0.000 2.584 208 S HA 0.313 4.781 4.470 -0.002 0.000 0.270 208 S C 1.052 175.606 174.600 -0.076 0.000 1.346 208 S CA -0.266 57.864 58.200 -0.116 0.000 1.018 208 S CB 1.329 64.383 63.200 -0.244 0.000 0.899 208 S HN 0.727 nan 8.310 nan 0.000 0.542 209 R N 1.549 122.012 120.500 -0.062 0.000 2.081 209 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 209 R C 2.585 178.904 176.300 0.033 0.000 1.131 209 R CA 1.418 57.524 56.100 0.010 0.000 0.960 209 R CB -1.180 29.120 30.300 -0.001 0.000 0.856 209 R HN 0.871 nan 8.270 nan 0.000 0.436 210 G N 0.743 109.492 108.800 -0.084 0.000 2.418 210 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.217 210 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.217 210 G C 1.545 176.419 174.900 -0.044 0.000 1.158 210 G CA 0.823 45.891 45.100 -0.052 0.000 0.771 210 G HN 0.419 nan 8.290 nan 0.000 0.545 211 A N 0.155 122.770 122.820 -0.342 0.000 1.898 211 A HA 0.112 4.431 4.320 -0.002 0.000 0.216 211 A C 2.172 179.855 177.584 0.165 0.000 1.181 211 A CA 1.463 53.480 52.037 -0.034 0.000 0.620 211 A CB -0.514 18.439 19.000 -0.078 0.000 0.819 211 A HN 0.338 nan 8.150 nan 0.000 0.442 212 F N 1.250 121.200 119.950 0.000 0.000 2.146 212 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 212 F C 1.784 177.615 175.800 0.052 0.000 1.096 212 F CA 1.898 59.916 58.000 0.029 0.000 1.275 212 F CB -0.263 38.741 39.000 0.007 0.000 1.008 212 F HN 0.237 nan 8.300 nan 0.000 0.480 213 D N 0.284 120.760 120.400 0.127 0.000 2.133 213 D HA -0.219 4.419 4.640 -0.002 0.000 0.195 213 D C 2.236 178.541 176.300 0.008 0.000 0.997 213 D CA 1.409 55.441 54.000 0.054 0.000 0.840 213 D CB -0.679 40.188 40.800 0.111 0.000 0.947 213 D HN 0.282 nan 8.370 nan 0.000 0.452 214 L N 0.338 121.612 121.223 0.087 0.000 1.994 214 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 214 L C 2.173 179.041 176.870 -0.004 0.000 1.071 214 L CA 1.284 56.167 54.840 0.071 0.000 0.745 214 L CB -0.752 41.435 42.059 0.213 0.000 0.892 214 L HN 0.054 nan 8.230 nan 0.000 0.431 215 L N -1.141 120.066 121.223 -0.027 0.000 2.042 215 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 215 L C 2.389 179.168 176.870 -0.152 0.000 1.076 215 L CA 2.173 56.965 54.840 -0.081 0.000 0.749 215 L CB -0.809 41.179 42.059 -0.118 0.000 0.893 215 L HN 0.299 nan 8.230 nan 0.000 0.432 216 S N -0.483 115.065 115.700 -0.254 0.000 2.406 216 S HA -0.100 4.368 4.470 -0.002 0.000 0.228 216 S C 1.369 175.909 174.600 -0.100 0.000 1.020 216 S CA 1.262 59.325 58.200 -0.228 0.000 0.965 216 S CB -0.312 62.697 63.200 -0.319 0.000 0.798 216 S HN 0.570 nan 8.310 nan 0.000 0.488 217 D N 0.813 121.172 120.400 -0.069 0.000 2.379 217 D HA 0.239 4.878 4.640 -0.002 0.000 0.218 217 D C 1.768 178.051 176.300 -0.027 0.000 1.006 217 D CA 0.271 54.251 54.000 -0.034 0.000 0.893 217 D CB -0.159 40.621 40.800 -0.032 0.000 1.019 217 D HN 0.310 nan 8.370 nan 0.000 0.503 218 I N 1.217 121.764 120.570 -0.038 0.000 2.315 218 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 218 I C 2.473 178.590 176.117 0.001 0.000 1.117 218 I CA 1.202 62.479 61.300 -0.037 0.000 1.404 218 I CB -0.520 37.447 38.000 -0.056 0.000 1.071 218 I HN -0.002 nan 8.210 nan 0.000 0.419 219 G N 0.976 109.776 108.800 -0.000 0.000 2.459 219 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.217 219 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.217 219 G C 1.881 176.802 174.900 0.035 0.000 1.183 219 G CA 0.997 46.103 45.100 0.009 0.000 0.776 219 G HN 0.490 nan 8.290 nan 0.000 0.552 220 A N 0.372 123.219 122.820 0.044 0.000 1.902 220 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 220 A C 2.493 180.178 177.584 0.169 0.000 1.181 220 A CA 1.872 53.959 52.037 0.083 0.000 0.623 220 A CB -0.368 18.678 19.000 0.077 0.000 0.818 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.472 119.229 119.600 0.169 0.000 2.080 221 M HA -0.190 4.289 4.480 -0.002 0.000 0.260 221 M C 2.520 179.092 176.300 0.452 0.000 1.068 221 M CA 1.697 57.189 55.300 0.320 0.000 1.109 221 M CB -0.390 32.227 32.600 0.028 0.000 1.342 221 M HN 0.484 nan 8.290 nan 0.000 0.405 222 A N 0.036 122.992 122.820 0.227 0.000 1.898 222 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 222 A C 2.344 180.011 177.584 0.138 0.000 1.181 222 A CA 1.724 53.876 52.037 0.191 0.000 0.620 222 A CB -0.978 18.077 19.000 0.091 0.000 0.819 222 A HN 0.494 nan 8.150 nan 0.000 0.442 223 A N -0.498 122.363 122.820 0.068 0.000 1.933 223 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 223 A C 2.414 179.960 177.584 -0.062 0.000 1.175 223 A CA 2.044 54.049 52.037 -0.053 0.000 0.628 223 A CB -0.789 18.168 19.000 -0.073 0.000 0.814 223 A HN 0.441 nan 8.150 nan 0.000 0.444 224 S N -0.806 114.967 115.700 0.121 0.000 2.368 224 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 224 S C 2.092 176.804 174.600 0.187 0.000 1.030 224 S CA 1.614 59.928 58.200 0.190 0.000 0.999 224 S CB -0.260 63.076 63.200 0.227 0.000 0.844 224 S HN 0.635 nan 8.310 nan 0.000 0.459 225 R N 1.000 121.564 120.500 0.107 0.000 2.115 225 R HA 0.075 4.414 4.340 -0.002 0.000 0.226 225 R C 1.335 177.832 176.300 0.328 0.000 1.100 225 R CA 1.237 57.376 56.100 0.065 0.000 0.980 225 R CB -0.614 29.800 30.300 0.190 0.000 0.875 225 R HN 0.407 nan 8.270 nan 0.000 0.445 226 G N -0.641 108.293 108.800 0.223 0.000 2.136 226 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.242 226 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.242 226 G C 0.238 175.287 174.900 0.250 0.000 0.989 226 G CA 0.322 45.532 45.100 0.183 0.000 0.682 226 G HN 0.599 nan 8.290 nan 0.000 0.522 227 C N -1.019 118.421 119.300 0.233 0.000 2.358 227 C HA 0.891 5.349 4.460 -0.002 0.000 0.354 227 C C 0.812 175.820 174.990 0.030 0.000 1.183 227 C CA -1.027 58.048 59.018 0.095 0.000 2.150 227 C CB 1.748 29.589 27.740 0.168 0.000 2.361 227 C HN 0.954 nan 8.230 nan 0.000 0.535 228 V N 2.822 122.717 119.914 -0.032 0.000 2.435 228 V HA 0.643 4.762 4.120 -0.002 0.000 0.290 228 V C -0.452 175.618 176.094 -0.040 0.000 1.030 228 V CA -0.157 62.123 62.300 -0.034 0.000 0.881 228 V CB 1.637 33.428 31.823 -0.054 0.000 0.983 228 V HN 0.899 nan 8.190 nan 0.000 0.445 229 V N 8.392 128.289 119.914 -0.028 0.000 2.347 229 V HA 0.496 4.615 4.120 -0.002 0.000 0.280 229 V C -0.068 175.997 176.094 -0.049 0.000 1.021 229 V CA -0.362 61.917 62.300 -0.035 0.000 0.847 229 V CB 1.436 33.245 31.823 -0.022 0.000 0.990 229 V HN 0.717 nan 8.190 nan 0.000 0.444 230 I N 4.742 125.265 120.570 -0.079 0.000 2.359 230 I HA 0.698 4.867 4.170 -0.002 0.000 0.284 230 I C 0.306 176.372 176.117 -0.085 0.000 1.018 230 I CA -0.269 60.967 61.300 -0.106 0.000 1.173 230 I CB 1.425 39.312 38.000 -0.189 0.000 1.326 230 I HN 0.649 nan 8.210 nan 0.000 0.462 231 A N 4.729 127.523 122.820 -0.043 0.000 2.330 231 A HA 0.713 5.032 4.320 -0.002 0.000 0.313 231 A C 0.019 177.607 177.584 0.007 0.000 1.124 231 A CA -0.569 51.472 52.037 0.007 0.000 0.774 231 A CB 1.173 20.206 19.000 0.055 0.000 1.198 231 A HN 0.684 nan 8.150 nan 0.000 0.465 232 S N 1.386 117.098 115.700 0.020 0.000 2.565 232 S HA 0.652 5.120 4.470 -0.002 0.000 0.274 232 S C -0.564 174.075 174.600 0.065 0.000 1.309 232 S CA -0.407 57.812 58.200 0.032 0.000 1.043 232 S CB 1.124 64.346 63.200 0.037 0.000 0.939 232 S HN 1.497 nan 8.310 nan 0.000 0.504 233 L N 2.624 123.889 121.223 0.069 0.000 2.555 233 L HA 0.527 4.866 4.340 -0.002 0.000 0.264 233 L C -1.362 175.552 176.870 0.075 0.000 0.972 233 L CA -0.390 54.494 54.840 0.074 0.000 0.876 233 L CB 1.510 43.613 42.059 0.074 0.000 1.216 233 L HN 0.715 nan 8.230 nan 0.000 0.415 234 N N 5.009 123.748 118.700 0.064 0.000 2.525 234 N HA 0.434 5.172 4.740 -0.002 0.000 0.271 234 N C -2.504 173.034 175.510 0.047 0.000 1.194 234 N CA -1.539 51.546 53.050 0.058 0.000 0.964 234 N CB 0.978 39.491 38.487 0.043 0.000 1.126 234 N HN 0.393 nan 8.380 nan 0.000 0.452 235 P HA 0.086 nan 4.420 nan 0.000 0.274 235 P C 0.641 177.955 177.300 0.023 0.000 1.291 235 P CA -0.080 63.039 63.100 0.032 0.000 0.815 235 P CB 0.462 32.178 31.700 0.027 0.000 0.897 236 T N 1.315 115.881 114.554 0.021 0.000 2.915 236 T HA -0.031 4.317 4.350 -0.002 0.000 0.269 236 T C 0.961 175.666 174.700 0.008 0.000 1.071 236 T CA 1.186 63.293 62.100 0.011 0.000 1.132 236 T CB -0.088 68.784 68.868 0.007 0.000 0.878 236 T HN 0.374 nan 8.240 nan 0.000 0.479 237 S N 1.595 117.302 115.700 0.012 0.000 2.562 237 S HA 0.250 4.719 4.470 -0.002 0.000 0.256 237 S C 0.551 175.155 174.600 0.007 0.000 1.248 237 S CA -0.802 57.403 58.200 0.009 0.000 0.988 237 S CB -0.022 63.185 63.200 0.012 0.000 1.035 237 S HN 0.492 nan 8.310 nan 0.000 0.548 238 N N 1.392 120.096 118.700 0.005 0.000 2.255 238 N HA 0.122 4.861 4.740 -0.002 0.000 0.253 238 N C -0.256 175.256 175.510 0.003 0.000 1.313 238 N CA -0.068 52.983 53.050 0.003 0.000 0.912 238 N CB 0.088 38.576 38.487 0.001 0.000 1.145 238 N HN 0.440 nan 8.380 nan 0.000 0.511 239 D N -0.547 119.853 120.400 -0.000 0.000 2.538 239 D HA 0.045 4.684 4.640 -0.002 0.000 0.234 239 D C -0.254 176.044 176.300 -0.004 0.000 1.191 239 D CA 0.148 54.146 54.000 -0.003 0.000 0.828 239 D CB -0.499 40.296 40.800 -0.008 0.000 0.981 239 D HN 0.448 nan 8.370 nan 0.000 0.490 240 D N 0.380 120.780 120.400 -0.001 0.000 2.453 240 D HA 0.016 4.655 4.640 -0.002 0.000 0.282 240 D C 1.479 177.779 176.300 0.000 0.000 1.222 240 D CA -0.396 53.603 54.000 -0.001 0.000 1.079 240 D CB 0.889 41.689 40.800 0.000 0.000 1.128 240 D HN -0.122 nan 8.370 nan 0.000 0.568 241 K N 0.156 120.557 120.400 0.001 0.000 2.574 241 K HA -0.033 4.286 4.320 -0.002 0.000 0.193 241 K C 1.452 178.056 176.600 0.007 0.000 1.035 241 K CA 0.544 56.832 56.287 0.003 0.000 0.982 241 K CB -0.278 32.224 32.500 0.002 0.000 0.795 241 K HN 0.300 nan 8.250 nan 0.000 0.491 242 I N 1.458 122.033 120.570 0.008 0.000 2.454 242 I HA -0.229 3.940 4.170 -0.002 0.000 0.254 242 I C 2.108 178.234 176.117 0.015 0.000 1.156 242 I CA 0.693 62.000 61.300 0.012 0.000 1.433 242 I CB -0.147 37.861 38.000 0.012 0.000 1.082 242 I HN -0.046 nan 8.210 nan 0.000 0.432 243 V N 0.468 120.389 119.914 0.012 0.000 2.287 243 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 243 V C 2.591 178.694 176.094 0.014 0.000 1.053 243 V CA 2.188 64.496 62.300 0.013 0.000 1.027 243 V CB -0.655 31.172 31.823 0.005 0.000 0.646 243 V HN 0.442 nan 8.190 nan 0.000 0.447 244 E N 0.467 120.673 120.200 0.010 0.000 2.077 244 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 244 E C 1.995 178.604 176.600 0.015 0.000 0.989 244 E CA 1.580 57.986 56.400 0.010 0.000 0.800 244 E CB -0.440 29.264 29.700 0.007 0.000 0.746 244 E HN 0.580 nan 8.360 nan 0.000 0.452 245 L N -0.585 120.649 121.223 0.018 0.000 2.056 245 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 245 L C 2.463 179.350 176.870 0.029 0.000 1.078 245 L CA 0.888 55.742 54.840 0.023 0.000 0.749 245 L CB -0.429 41.644 42.059 0.023 0.000 0.901 245 L HN 0.077 nan 8.230 nan 0.000 0.433 246 V N 0.058 119.990 119.914 0.030 0.000 2.343 246 V HA -0.311 3.807 4.120 -0.002 0.000 0.247 246 V C 2.572 178.687 176.094 0.035 0.000 1.051 246 V CA 1.857 64.180 62.300 0.037 0.000 1.036 246 V CB -0.558 31.288 31.823 0.039 0.000 0.654 246 V HN 0.435 nan 8.190 nan 0.000 0.451 247 K N 0.045 120.463 120.400 0.030 0.000 2.032 247 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 247 K C 2.156 178.769 176.600 0.022 0.000 1.048 247 K CA 2.038 58.341 56.287 0.026 0.000 0.927 247 K CB -0.124 32.388 32.500 0.020 0.000 0.712 247 K HN 0.578 nan 8.250 nan 0.000 0.441 248 E N -0.143 120.070 120.200 0.021 0.000 2.038 248 E HA -0.204 4.144 4.350 -0.002 0.000 0.195 248 E C 1.984 178.598 176.600 0.023 0.000 1.000 248 E CA 1.294 57.705 56.400 0.019 0.000 0.803 248 E CB -0.165 29.547 29.700 0.020 0.000 0.750 248 E HN 0.434 nan 8.360 nan 0.000 0.448 249 A N 0.773 123.611 122.820 0.031 0.000 1.933 249 A HA -0.184 4.134 4.320 -0.002 0.000 0.218 249 A C 2.328 179.928 177.584 0.028 0.000 1.175 249 A CA 1.714 53.773 52.037 0.036 0.000 0.628 249 A CB -0.436 18.594 19.000 0.051 0.000 0.814 249 A HN 0.122 nan 8.150 nan 0.000 0.444 250 S N -0.882 114.835 115.700 0.029 0.000 2.355 250 S HA -0.144 4.325 4.470 -0.002 0.000 0.222 250 S C 2.118 176.726 174.600 0.013 0.000 1.031 250 S CA 1.173 59.388 58.200 0.025 0.000 0.993 250 S CB -0.363 62.857 63.200 0.033 0.000 0.859 250 S HN 0.628 nan 8.310 nan 0.000 0.453 251 R N 1.178 121.684 120.500 0.011 0.000 2.091 251 R HA -0.116 4.222 4.340 -0.002 0.000 0.238 251 R C 2.338 178.636 176.300 -0.003 0.000 1.136 251 R CA 1.468 57.569 56.100 0.001 0.000 0.959 251 R CB -0.503 29.798 30.300 0.001 0.000 0.856 251 R HN 0.404 nan 8.270 nan 0.000 0.437 252 A N 0.528 123.349 122.820 0.002 0.000 1.969 252 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 252 A C 1.256 178.836 177.584 -0.008 0.000 1.169 252 A CA 1.625 53.662 52.037 -0.000 0.000 0.635 252 A CB -0.238 18.767 19.000 0.009 0.000 0.810 252 A HN 0.467 nan 8.150 nan 0.000 0.445 253 N N -0.611 118.083 118.700 -0.011 0.000 2.214 253 N HA 0.144 4.883 4.740 -0.002 0.000 0.214 253 N C -0.313 175.187 175.510 -0.017 0.000 1.132 253 N CA 0.531 53.567 53.050 -0.023 0.000 0.856 253 N CB 0.624 39.088 38.487 -0.038 0.000 1.020 253 N HN 0.450 nan 8.380 nan 0.000 0.509 254 S N -2.540 113.153 115.700 -0.013 0.000 2.599 254 S HA 0.409 4.878 4.470 -0.002 0.000 0.294 254 S C 0.752 175.339 174.600 -0.022 0.000 1.094 254 S CA -0.684 57.509 58.200 -0.013 0.000 0.931 254 S CB 1.817 65.014 63.200 -0.005 0.000 1.093 254 S HN -0.034 nan 8.310 nan 0.000 0.488 255 T N 1.506 116.045 114.554 -0.025 0.000 2.937 255 T HA 0.207 4.556 4.350 -0.002 0.000 0.260 255 T C 0.433 175.105 174.700 -0.046 0.000 1.051 255 T CA 0.714 62.790 62.100 -0.040 0.000 1.141 255 T CB -0.198 68.646 68.868 -0.039 0.000 0.879 255 T HN 0.633 nan 8.240 nan 0.000 0.459 256 S N 0.475 116.160 115.700 -0.025 0.000 2.548 256 S HA 0.719 5.187 4.470 -0.002 0.000 0.286 256 S C -1.455 173.137 174.600 -0.013 0.000 1.098 256 S CA -0.814 57.373 58.200 -0.022 0.000 0.930 256 S CB 2.428 65.633 63.200 0.009 0.000 1.070 256 S HN 0.205 nan 8.310 nan 0.000 0.480 257 L N 2.577 123.789 121.223 -0.017 0.000 2.362 257 L HA 0.765 5.104 4.340 -0.002 0.000 0.275 257 L C -1.480 175.392 176.870 0.003 0.000 0.998 257 L CA -0.449 54.390 54.840 -0.002 0.000 0.820 257 L CB 1.669 43.727 42.059 -0.001 0.000 1.270 257 L HN 0.494 nan 8.230 nan 0.000 0.415 258 V N 6.317 126.248 119.914 0.029 0.000 2.444 258 V HA 0.542 4.660 4.120 -0.002 0.000 0.294 258 V C -0.190 176.020 176.094 0.194 0.000 1.022 258 V CA -0.486 61.857 62.300 0.071 0.000 0.850 258 V CB 1.413 33.235 31.823 -0.003 0.000 0.992 258 V HN 0.713 nan 8.190 nan 0.000 0.426 259 I N 2.078 122.795 120.570 0.244 0.000 2.608 259 I HA 0.801 4.970 4.170 -0.002 0.000 0.295 259 I C 0.364 176.589 176.117 0.180 0.000 1.049 259 I CA -0.553 60.885 61.300 0.230 0.000 1.063 259 I CB 2.445 40.493 38.000 0.080 0.000 1.248 259 I HN 0.587 nan 8.210 nan 0.000 0.424 260 S N 3.311 118.960 115.700 -0.085 0.000 2.584 260 S HA 0.533 5.002 4.470 -0.002 0.000 0.270 260 S C 0.286 174.662 174.600 -0.372 0.000 1.346 260 S CA 0.152 57.936 58.200 -0.693 0.000 1.018 260 S CB 1.026 63.803 63.200 -0.705 0.000 0.899 260 S HN 0.953 nan 8.310 nan 0.000 0.542 261 T N -2.026 112.274 114.554 -0.423 0.000 2.831 261 T HA 0.457 4.805 4.350 -0.002 0.000 0.287 261 T C 0.037 174.618 174.700 -0.198 0.000 1.070 261 T CA -0.716 61.245 62.100 -0.232 0.000 1.010 261 T CB 0.725 69.489 68.868 -0.174 0.000 1.264 261 T HN 0.346 nan 8.240 nan 0.000 0.532 262 D N 0.089 120.414 120.400 -0.124 0.000 2.190 262 D HA -0.009 4.630 4.640 -0.002 0.000 0.200 262 D C 0.721 176.967 176.300 -0.090 0.000 0.992 262 D CA 1.017 54.963 54.000 -0.091 0.000 0.854 262 D CB -0.344 40.420 40.800 -0.060 0.000 0.936 262 D HN 0.362 nan 8.370 nan 0.000 0.462 263 V N 1.998 121.850 119.914 -0.103 0.000 2.427 263 V HA 0.074 4.192 4.120 -0.002 0.000 0.286 263 V C -0.126 175.909 176.094 -0.099 0.000 1.034 263 V CA -0.954 61.300 62.300 -0.076 0.000 0.893 263 V CB 1.703 33.497 31.823 -0.049 0.000 0.982 263 V HN -0.064 nan 8.190 nan 0.000 0.452 264 D N 4.011 124.378 120.400 -0.055 0.000 2.581 264 D HA 0.240 4.879 4.640 -0.002 0.000 0.238 264 D C 1.264 177.550 176.300 -0.023 0.000 1.145 264 D CA 1.848 55.828 54.000 -0.033 0.000 0.866 264 D CB 0.809 41.618 40.800 0.015 0.000 1.151 264 D HN 1.021 nan 8.370 nan 0.000 0.500 265 G N 2.682 111.459 108.800 -0.038 0.000 2.179 265 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.260 265 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.260 265 G C 0.364 175.278 174.900 0.023 0.000 0.977 265 G CA 0.431 45.548 45.100 0.028 0.000 0.641 265 G HN 0.591 nan 8.290 nan 0.000 0.533 266 E N -0.421 119.696 120.200 -0.139 0.000 2.191 266 E HA 0.572 4.920 4.350 -0.002 0.000 0.278 266 E C -0.683 175.739 176.600 -0.296 0.000 0.972 266 E CA -1.114 55.239 56.400 -0.078 0.000 0.804 266 E CB 0.717 30.383 29.700 -0.058 0.000 1.110 266 E HN 0.278 nan 8.360 nan 0.000 0.394 267 W N 1.938 123.218 121.300 -0.033 0.000 2.844 267 W HA 0.341 5.000 4.660 -0.002 0.000 0.340 267 W C -0.453 176.026 176.519 -0.066 0.000 1.093 267 W CA -0.659 56.659 57.345 -0.045 0.000 1.212 267 W CB 1.499 30.930 29.460 -0.049 0.000 1.422 267 W HN 0.324 nan 8.180 nan 0.000 0.515 268 Q N 1.669 121.550 119.800 0.135 0.000 2.290 268 Q HA 0.520 4.859 4.340 -0.002 0.000 0.259 268 Q C -0.851 175.125 176.000 -0.039 0.000 0.941 268 Q CA -0.799 55.008 55.803 0.007 0.000 0.912 268 Q CB 2.376 31.106 28.738 -0.013 0.000 1.244 268 Q HN 0.266 nan 8.270 nan 0.000 0.441 269 V N 4.773 124.551 119.914 -0.226 0.000 2.398 269 V HA 0.411 4.530 4.120 -0.002 0.000 0.286 269 V C -0.218 175.726 176.094 -0.249 0.000 1.026 269 V CA -0.581 61.547 62.300 -0.286 0.000 0.868 269 V CB 1.178 32.645 31.823 -0.593 0.000 0.982 269 V HN 0.598 nan 8.190 nan 0.000 0.443 270 L N 4.565 125.710 121.223 -0.130 0.000 2.319 270 L HA 0.571 4.910 4.340 -0.002 0.000 0.281 270 L C -0.140 176.675 176.870 -0.091 0.000 1.005 270 L CA -0.193 54.588 54.840 -0.097 0.000 0.828 270 L CB 1.874 43.897 42.059 -0.060 0.000 1.227 270 L HN 0.568 nan 8.230 nan 0.000 0.415 271 T N 2.395 116.881 114.554 -0.113 0.000 2.779 271 T HA 0.415 4.764 4.350 -0.002 0.000 0.280 271 T C 0.005 174.582 174.700 -0.205 0.000 0.987 271 T CA -0.665 61.347 62.100 -0.147 0.000 0.966 271 T CB 1.225 69.987 68.868 -0.177 0.000 0.933 271 T HN 0.418 nan 8.240 nan 0.000 0.442 272 R N 2.040 122.427 120.500 -0.188 0.000 2.210 272 R HA 0.251 4.589 4.340 -0.002 0.000 0.338 272 R C 1.608 177.703 176.300 -0.341 0.000 1.062 272 R CA -0.248 55.728 56.100 -0.207 0.000 0.902 272 R CB 0.262 30.486 30.300 -0.127 0.000 1.050 272 R HN 0.781 nan 8.270 nan 0.000 0.461 273 T N -0.782 113.485 114.554 -0.479 0.000 3.113 273 T HA 0.205 4.554 4.350 -0.002 0.000 0.256 273 T C 0.925 175.382 174.700 -0.405 0.000 1.131 273 T CA 0.353 61.968 62.100 -0.809 0.000 1.074 273 T CB 0.324 68.592 68.868 -1.001 0.000 0.944 273 T HN 0.678 nan 8.240 nan 0.000 0.516 274 G N 0.467 109.131 108.800 -0.226 0.000 2.337 274 G HA2 0.244 4.203 3.960 -0.002 0.000 0.298 274 G HA3 0.244 4.203 3.960 -0.002 0.000 0.298 274 G C -1.673 173.183 174.900 -0.073 0.000 1.335 274 G CA -0.849 44.176 45.100 -0.125 0.000 0.875 274 G HN 0.334 nan 8.290 nan 0.000 0.579 275 E N 0.171 120.344 120.200 -0.045 0.000 2.498 275 E HA 0.373 4.722 4.350 -0.002 0.000 0.252 275 E C 1.466 178.065 176.600 -0.001 0.000 1.025 275 E CA 1.251 57.641 56.400 -0.016 0.000 0.938 275 E CB -0.262 29.436 29.700 -0.004 0.000 0.947 275 E HN 2.238 nan 8.360 nan 0.000 0.478 276 G N 3.969 112.776 108.800 0.011 0.000 2.189 276 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.267 276 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.267 276 G C 0.275 175.190 174.900 0.025 0.000 0.975 276 G CA 0.584 45.703 45.100 0.033 0.000 0.644 276 G HN 0.474 nan 8.290 nan 0.000 0.537 277 L N -0.288 120.938 121.223 0.005 0.000 2.448 277 L HA 0.412 4.750 4.340 -0.002 0.000 0.258 277 L C 1.283 178.152 176.870 -0.001 0.000 1.104 277 L CA -0.984 53.871 54.840 0.024 0.000 0.800 277 L CB 0.390 42.464 42.059 0.027 0.000 1.241 277 L HN 0.140 nan 8.230 nan 0.000 0.472 278 Q N 0.751 120.569 119.800 0.030 0.000 2.315 278 Q HA 0.038 4.377 4.340 -0.002 0.000 0.289 278 Q C -0.718 175.245 176.000 -0.061 0.000 1.044 278 Q CA 0.531 56.340 55.803 0.009 0.000 0.920 278 Q CB 0.555 29.329 28.738 0.061 0.000 1.214 278 Q HN 0.371 nan 8.270 nan 0.000 0.392 279 R N 2.611 123.079 120.500 -0.055 0.000 2.265 279 R HA 0.416 4.754 4.340 -0.002 0.000 0.319 279 R C -0.502 175.760 176.300 -0.064 0.000 1.006 279 R CA -0.369 55.679 56.100 -0.086 0.000 0.880 279 R CB 0.751 31.012 30.300 -0.065 0.000 1.077 279 R HN 0.425 nan 8.270 nan 0.000 0.454 280 L N 1.636 122.804 121.223 -0.092 0.000 2.344 280 L HA 0.560 4.898 4.340 -0.002 0.000 0.272 280 L C 0.051 176.901 176.870 -0.034 0.000 1.035 280 L CA -0.668 54.150 54.840 -0.037 0.000 0.807 280 L CB 2.105 44.150 42.059 -0.025 0.000 1.237 280 L HN 0.572 nan 8.230 nan 0.000 0.442 281 T N 0.721 115.274 114.554 -0.000 0.000 2.886 281 T HA 0.562 4.911 4.350 -0.002 0.000 0.292 281 T C -1.058 173.652 174.700 0.016 0.000 1.012 281 T CA -0.612 61.467 62.100 -0.035 0.000 0.982 281 T CB 1.355 70.206 68.868 -0.027 0.000 1.018 281 T HN 0.744 nan 8.240 nan 0.000 0.451 282 H N -0.279 118.710 119.070 -0.135 0.000 3.017 282 H HA 0.673 5.228 4.556 -0.002 0.000 0.346 282 H C -1.240 174.024 175.328 -0.106 0.000 1.286 282 H CA -0.937 55.003 56.048 -0.180 0.000 1.120 282 H CB 1.213 30.652 29.762 -0.539 0.000 1.860 282 H HN 0.663 nan 8.280 nan 0.000 0.542 283 T N 0.383 114.965 114.554 0.047 0.000 2.925 283 T HA 0.547 4.896 4.350 -0.002 0.000 0.285 283 T C -0.488 174.315 174.700 0.172 0.000 1.021 283 T CA -0.923 61.211 62.100 0.058 0.000 1.042 283 T CB 1.483 70.397 68.868 0.076 0.000 1.037 283 T HN 0.234 nan 8.240 nan 0.000 0.481 284 L N 2.614 123.940 121.223 0.171 0.000 2.329 284 L HA 0.502 4.840 4.340 -0.002 0.000 0.279 284 L C -0.100 176.878 176.870 0.179 0.000 1.014 284 L CA -0.461 54.505 54.840 0.210 0.000 0.814 284 L CB 1.775 43.950 42.059 0.193 0.000 1.257 284 L HN 0.700 nan 8.230 nan 0.000 0.424 285 Q N 2.001 121.877 119.800 0.125 0.000 2.274 285 Q HA 0.757 5.095 4.340 -0.002 0.000 0.260 285 Q C -0.166 175.685 176.000 -0.247 0.000 0.974 285 Q CA -0.462 55.368 55.803 0.045 0.000 0.876 285 Q CB 2.259 31.094 28.738 0.161 0.000 1.297 285 Q HN 0.744 nan 8.270 nan 0.000 0.446 286 T N -2.003 112.366 114.554 -0.308 0.000 2.883 286 T HA 0.843 5.192 4.350 -0.002 0.000 0.301 286 T C -0.588 173.900 174.700 -0.353 0.000 1.158 286 T CA -0.711 61.108 62.100 -0.468 0.000 1.007 286 T CB 1.756 70.514 68.868 -0.183 0.000 1.186 286 T HN 0.597 nan 8.240 nan 0.000 0.499 287 S N 0.286 115.815 115.700 -0.284 0.000 2.570 287 S HA 0.668 5.137 4.470 -0.002 0.000 0.270 287 S C -1.795 172.729 174.600 -0.126 0.000 1.149 287 S CA -1.036 57.131 58.200 -0.054 0.000 0.837 287 S CB 0.745 64.079 63.200 0.225 0.000 1.124 287 S HN 0.737 nan 8.310 nan 0.000 0.465 288 Y N 0.696 121.043 120.300 0.077 0.000 2.310 288 Y HA 0.685 5.233 4.550 -0.002 0.000 0.326 288 Y C 1.254 177.184 175.900 0.050 0.000 1.151 288 Y CA 0.503 58.638 58.100 0.059 0.000 1.195 288 Y CB 1.487 39.978 38.460 0.051 0.000 1.210 288 Y HN 1.092 nan 8.280 nan 0.000 0.483 289 G N 0.742 109.665 108.800 0.204 0.000 2.940 289 G HA2 0.233 4.192 3.960 -0.002 0.000 0.164 289 G HA3 0.233 4.192 3.960 -0.002 0.000 0.164 289 G C -0.930 174.009 174.900 0.065 0.000 1.326 289 G CA -0.700 44.464 45.100 0.107 0.000 1.020 289 G HN 0.563 nan 8.290 nan 0.000 0.586 290 E N -0.273 119.909 120.200 -0.030 0.000 2.383 290 E HA 0.173 4.521 4.350 -0.002 0.000 0.264 290 E C -0.189 176.334 176.600 -0.129 0.000 1.050 290 E CA -0.344 55.940 56.400 -0.194 0.000 0.896 290 E CB 0.137 29.614 29.700 -0.372 0.000 0.982 290 E HN 0.530 nan 8.360 nan 0.000 0.424 291 H N 1.970 121.059 119.070 0.031 0.000 2.741 291 H HA -0.172 4.382 4.556 -0.002 0.000 0.305 291 H C 0.212 175.561 175.328 0.036 0.000 1.169 291 H CA 0.843 56.903 56.048 0.019 0.000 1.144 291 H CB -2.137 27.635 29.762 0.016 0.000 1.397 291 H HN 0.575 nan 8.280 nan 0.000 0.409 292 S N -2.904 112.873 115.700 0.128 0.000 3.476 292 S HA -0.182 4.287 4.470 -0.002 0.000 0.309 292 S C 0.778 175.584 174.600 0.343 0.000 1.222 292 S CA 0.685 58.985 58.200 0.166 0.000 0.922 292 S CB -1.270 61.944 63.200 0.023 0.000 1.023 292 S HN 0.395 nan 8.310 nan 0.000 0.591 293 V N 1.832 121.891 119.914 0.242 0.000 2.479 293 V HA 0.264 4.383 4.120 -0.002 0.000 0.281 293 V C 0.376 176.557 176.094 0.145 0.000 1.031 293 V CA -0.072 62.328 62.300 0.166 0.000 1.038 293 V CB 1.020 32.908 31.823 0.109 0.000 0.981 293 V HN 0.424 nan 8.190 nan 0.000 0.478 294 L N 5.964 127.206 121.223 0.031 0.000 2.334 294 L HA 0.564 4.903 4.340 -0.002 0.000 0.277 294 L C 0.352 177.158 176.870 -0.106 0.000 1.075 294 L CA 0.749 55.483 54.840 -0.177 0.000 0.804 294 L CB 1.796 43.660 42.059 -0.324 0.000 1.174 294 L HN 0.711 nan 8.230 nan 0.000 0.438 295 T N 5.570 120.064 114.554 -0.100 0.000 2.829 295 T HA 0.555 4.903 4.350 -0.002 0.000 0.280 295 T C -0.188 174.461 174.700 -0.084 0.000 0.999 295 T CA -0.250 61.836 62.100 -0.024 0.000 0.983 295 T CB 0.983 69.903 68.868 0.088 0.000 0.968 295 T HN 0.368 nan 8.240 nan 0.000 0.446 296 I N 3.257 123.823 120.570 -0.006 0.000 2.325 296 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 296 I C 0.678 176.908 176.117 0.187 0.000 1.019 296 I CA -0.662 60.652 61.300 0.022 0.000 1.302 296 I CB 0.561 38.635 38.000 0.125 0.000 1.401 296 I HN 0.644 nan 8.210 nan 0.000 0.485 297 H N 4.165 123.312 119.070 0.128 0.000 2.690 297 H HA 0.212 4.767 4.556 -0.002 0.000 0.365 297 H C 0.320 175.687 175.328 0.066 0.000 1.142 297 H CA -0.382 55.719 56.048 0.088 0.000 1.417 297 H CB 1.302 31.104 29.762 0.067 0.000 1.446 297 H HN 0.595 nan 8.280 nan 0.000 0.599 298 T N -0.041 114.586 114.554 0.121 0.000 3.467 298 T HA 0.017 4.366 4.350 -0.002 0.000 0.258 298 T C 1.603 176.279 174.700 -0.039 0.000 0.999 298 T CA 0.234 62.308 62.100 -0.043 0.000 1.148 298 T CB 0.087 68.795 68.868 -0.266 0.000 1.186 298 T HN 0.420 nan 8.240 nan 0.000 0.401 299 S N 0.352 116.026 115.700 -0.044 0.000 2.559 299 S HA 0.612 5.080 4.470 -0.002 0.000 0.212 299 S C 0.572 175.154 174.600 -0.030 0.000 0.994 299 S CA 0.966 59.139 58.200 -0.045 0.000 0.903 299 S CB 0.359 63.526 63.200 -0.056 0.000 0.861 299 S HN 0.724 nan 8.310 nan 0.000 0.601 300 K N 0.000 120.376 120.400 -0.040 0.000 2.780 300 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543