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 3hou_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.124 120.323 120.200 -0.001 0.000 2.907 4 E HA 0.313 4.663 4.350 -0.000 0.000 0.197 4 E C 1.202 177.804 176.600 0.002 0.000 1.150 4 E CA 0.300 56.701 56.400 0.001 0.000 1.134 4 E CB 0.268 29.968 29.700 0.000 0.000 2.214 4 E HN 0.185 nan 8.360 nan 0.000 0.541 5 G N 2.061 110.863 108.800 0.004 0.000 3.142 5 G HA2 0.121 4.081 3.960 -0.000 0.000 0.178 5 G HA3 0.121 4.081 3.960 -0.000 0.000 0.178 5 G C -2.144 172.762 174.900 0.010 0.000 1.941 5 G CA -0.259 44.846 45.100 0.008 0.000 0.902 5 G HN 0.107 nan 8.290 nan 0.000 0.517 6 P HA 0.266 nan 4.420 nan 0.000 0.276 6 P C -0.926 176.387 177.300 0.021 0.000 1.264 6 P CA 0.129 63.245 63.100 0.026 0.000 0.769 6 P CB 1.492 33.219 31.700 0.045 0.000 0.840 7 Q N 1.495 121.304 119.800 0.015 0.000 2.212 7 Q HA 0.545 4.885 4.340 -0.000 0.000 0.238 7 Q C -0.069 175.946 176.000 0.024 0.000 0.955 7 Q CA -0.691 55.119 55.803 0.012 0.000 0.906 7 Q CB 1.209 29.950 28.738 0.006 0.000 1.215 7 Q HN 0.240 nan 8.270 nan 0.000 0.478 8 V N 0.644 120.568 119.914 0.017 0.000 3.074 8 V HA 0.578 4.698 4.120 -0.000 0.000 0.314 8 V C -1.124 174.995 176.094 0.041 0.000 1.117 8 V CA -0.785 61.537 62.300 0.037 0.000 1.014 8 V CB 2.381 34.178 31.823 -0.043 0.000 1.057 8 V HN 0.649 nan 8.190 nan 0.000 0.438 9 K N 2.769 123.218 120.400 0.083 0.000 2.987 9 K HA 0.435 4.755 4.320 -0.000 0.000 0.224 9 K C -0.998 175.675 176.600 0.122 0.000 1.209 9 K CA -0.250 56.085 56.287 0.080 0.000 0.971 9 K CB 0.925 33.470 32.500 0.074 0.000 1.252 9 K HN 0.514 nan 8.250 nan 0.000 0.580 10 I N 2.940 123.576 120.570 0.111 0.000 2.943 10 I HA -0.176 3.994 4.170 -0.000 0.000 0.296 10 I C 1.297 177.493 176.117 0.132 0.000 1.220 10 I CA 0.669 62.061 61.300 0.153 0.000 1.409 10 I CB -0.071 37.977 38.000 0.081 0.000 1.374 10 I HN 0.385 nan 8.210 nan 0.000 0.545 11 R N 4.858 125.442 120.500 0.140 0.000 1.575 11 R HA 0.210 4.550 4.340 -0.000 0.000 0.094 11 R C 0.330 176.691 176.300 0.102 0.000 0.590 11 R CA -0.683 55.482 56.100 0.109 0.000 1.957 11 R CB 0.005 30.338 30.300 0.056 0.000 0.778 11 R HN 0.493 nan 8.270 nan 0.000 0.730 12 E N -0.147 120.107 120.200 0.089 0.000 2.478 12 E HA 0.195 4.545 4.350 -0.000 0.000 0.262 12 E C -0.853 175.798 176.600 0.084 0.000 1.243 12 E CA 0.776 57.223 56.400 0.078 0.000 1.039 12 E CB 0.318 30.058 29.700 0.066 0.000 0.983 12 E HN 0.576 nan 8.360 nan 0.000 0.479 13 A N 0.575 123.438 122.820 0.070 0.000 2.562 13 A HA 0.479 4.799 4.320 -0.000 0.000 0.305 13 A C -0.595 177.021 177.584 0.052 0.000 1.059 13 A CA -0.214 51.865 52.037 0.071 0.000 0.835 13 A CB 0.492 19.534 19.000 0.070 0.000 1.299 13 A HN 0.541 nan 8.150 nan 0.000 0.392 14 S N 1.654 117.384 115.700 0.050 0.000 3.255 14 S HA 0.592 5.062 4.470 -0.000 0.000 0.305 14 S C 0.957 175.579 174.600 0.036 0.000 1.067 14 S CA 0.229 58.452 58.200 0.039 0.000 0.966 14 S CB 0.921 64.142 63.200 0.036 0.000 1.366 14 S HN 0.957 nan 8.310 nan 0.000 0.717 15 K N -0.009 120.409 120.400 0.030 0.000 2.314 15 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 15 K C 0.094 176.712 176.600 0.030 0.000 1.045 15 K CA 1.095 57.398 56.287 0.027 0.000 0.988 15 K CB -0.144 32.368 32.500 0.021 0.000 0.783 15 K HN 0.509 nan 8.250 nan 0.000 0.484 16 D N -0.437 119.983 120.400 0.034 0.000 2.455 16 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 16 D C -0.238 176.091 176.300 0.047 0.000 1.070 16 D CA 0.206 54.228 54.000 0.036 0.000 0.881 16 D CB 0.451 41.269 40.800 0.031 0.000 1.087 16 D HN 0.116 nan 8.370 nan 0.000 0.498 17 N N -0.119 118.614 118.700 0.054 0.000 2.321 17 N HA 0.484 5.224 4.740 -0.000 0.000 0.290 17 N C -1.321 174.244 175.510 0.091 0.000 1.212 17 N CA -0.530 52.561 53.050 0.069 0.000 0.767 17 N CB 3.458 41.980 38.487 0.058 0.000 1.494 17 N HN -0.330 nan 8.380 nan 0.000 0.479 18 V N 1.083 121.078 119.914 0.136 0.000 2.558 18 V HA 0.054 4.174 4.120 -0.000 0.000 0.261 18 V C -0.455 175.813 176.094 0.290 0.000 0.958 18 V CA -0.719 61.699 62.300 0.197 0.000 0.852 18 V CB 0.892 32.844 31.823 0.214 0.000 1.067 18 V HN 0.629 nan 8.190 nan 0.000 0.468 19 D N 3.846 124.343 120.400 0.161 0.000 2.443 19 D HA 0.344 4.984 4.640 -0.000 0.000 0.239 19 D C -0.454 175.965 176.300 0.198 0.000 1.136 19 D CA 0.624 54.671 54.000 0.078 0.000 0.879 19 D CB 0.835 41.657 40.800 0.037 0.000 1.195 19 D HN 0.389 nan 8.370 nan 0.000 0.443 20 F N 0.518 120.470 119.950 0.003 0.000 2.799 20 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 20 F C -1.824 173.952 175.800 -0.041 0.000 1.155 20 F CA -1.184 56.810 58.000 -0.010 0.000 0.916 20 F CB 0.674 39.675 39.000 0.003 0.000 1.294 20 F HN 0.113 nan 8.300 nan 0.000 0.447 21 I N 3.151 123.838 120.570 0.195 0.000 2.390 21 I HA 0.352 4.522 4.170 -0.000 0.000 0.283 21 I C -1.134 175.060 176.117 0.127 0.000 1.016 21 I CA -0.726 60.562 61.300 -0.021 0.000 1.151 21 I CB 1.620 39.555 38.000 -0.109 0.000 1.293 21 I HN 0.601 nan 8.210 nan 0.000 0.458 22 L N 7.709 129.017 121.223 0.142 0.000 2.315 22 L HA 0.339 4.679 4.340 -0.000 0.000 0.283 22 L C 0.127 177.008 176.870 0.019 0.000 1.089 22 L CA 0.466 55.435 54.840 0.216 0.000 0.833 22 L CB 0.413 42.691 42.059 0.367 0.000 1.170 22 L HN 0.633 nan 8.230 nan 0.000 0.442 23 S N 2.687 118.381 115.700 -0.009 0.000 2.566 23 S HA 0.464 4.934 4.470 -0.000 0.000 0.298 23 S C 0.105 174.675 174.600 -0.049 0.000 1.083 23 S CA -0.650 57.489 58.200 -0.101 0.000 0.978 23 S CB 1.494 64.632 63.200 -0.103 0.000 1.073 23 S HN 0.712 nan 8.310 nan 0.000 0.491 24 N N -0.593 118.055 118.700 -0.088 0.000 2.780 24 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 24 N C -0.892 174.628 175.510 0.018 0.000 1.102 24 N CA 0.798 53.824 53.050 -0.039 0.000 0.697 24 N CB -1.590 36.885 38.487 -0.021 0.000 1.028 24 N HN 0.580 nan 8.380 nan 0.000 0.554 25 V N -0.615 119.340 119.914 0.067 0.000 3.113 25 V HA 0.503 4.623 4.120 -0.000 0.000 0.316 25 V C 0.432 176.661 176.094 0.226 0.000 1.125 25 V CA -0.805 61.590 62.300 0.159 0.000 1.026 25 V CB 1.810 33.780 31.823 0.244 0.000 1.080 25 V HN 0.215 nan 8.190 nan 0.000 0.444 26 D N -0.113 120.394 120.400 0.178 0.000 2.264 26 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 26 D C 0.712 177.103 176.300 0.151 0.000 1.070 26 D CA -0.450 53.641 54.000 0.153 0.000 0.912 26 D CB 1.549 42.393 40.800 0.074 0.000 1.193 26 D HN 0.447 nan 8.370 nan 0.000 0.427 27 L N 4.057 125.365 121.223 0.142 0.000 2.012 27 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 27 L C 1.944 178.732 176.870 -0.136 0.000 1.073 27 L CA 2.293 57.068 54.840 -0.108 0.000 0.748 27 L CB -0.992 41.026 42.059 -0.068 0.000 0.891 27 L HN 0.584 nan 8.230 nan 0.000 0.431 28 A N -0.396 122.396 122.820 -0.047 0.000 1.894 28 A HA -0.403 3.917 4.320 -0.000 0.000 0.220 28 A C 2.473 180.022 177.584 -0.059 0.000 1.237 28 A CA 3.052 55.060 52.037 -0.047 0.000 0.660 28 A CB -0.980 18.010 19.000 -0.016 0.000 0.835 28 A HN 0.642 nan 8.150 nan 0.000 0.461 29 M N -0.793 118.789 119.600 -0.030 0.000 2.065 29 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 29 M C 2.347 178.627 176.300 -0.033 0.000 1.069 29 M CA 1.997 57.289 55.300 -0.014 0.000 1.110 29 M CB -0.328 32.287 32.600 0.025 0.000 1.328 29 M HN 0.467 nan 8.290 nan 0.000 0.405 30 A N 0.429 123.196 122.820 -0.088 0.000 1.927 30 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 30 A C 1.791 179.357 177.584 -0.031 0.000 1.185 30 A CA 2.525 54.491 52.037 -0.117 0.000 0.639 30 A CB -1.351 17.228 19.000 -0.702 0.000 0.820 30 A HN 0.729 nan 8.150 nan 0.000 0.451 31 N N -0.222 118.393 118.700 -0.142 0.000 2.062 31 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 31 N C 1.853 177.267 175.510 -0.160 0.000 1.042 31 N CA 2.028 54.927 53.050 -0.251 0.000 0.845 31 N CB -0.338 37.996 38.487 -0.255 0.000 1.024 31 N HN 0.357 nan 8.380 nan 0.000 0.424 32 S N 0.587 116.228 115.700 -0.098 0.000 2.372 32 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 32 S C 1.868 176.444 174.600 -0.041 0.000 1.044 32 S CA 1.388 59.550 58.200 -0.063 0.000 1.050 32 S CB -0.737 62.441 63.200 -0.038 0.000 0.901 32 S HN 0.452 nan 8.310 nan 0.000 0.447 33 L N 2.496 123.709 121.223 -0.017 0.000 2.012 33 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 33 L C 2.395 179.276 176.870 0.018 0.000 1.073 33 L CA 2.032 56.883 54.840 0.019 0.000 0.748 33 L CB -0.651 41.445 42.059 0.062 0.000 0.891 33 L HN 0.246 nan 8.230 nan 0.000 0.431 34 R N -0.372 120.124 120.500 -0.008 0.000 2.094 34 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 34 R C 2.366 178.636 176.300 -0.050 0.000 1.137 34 R CA 2.191 58.272 56.100 -0.032 0.000 0.943 34 R CB -0.331 29.857 30.300 -0.186 0.000 0.850 34 R HN 0.424 nan 8.270 nan 0.000 0.433 35 R N 0.159 120.611 120.500 -0.080 0.000 2.070 35 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 35 R C 2.446 178.732 176.300 -0.024 0.000 1.137 35 R CA 1.708 57.772 56.100 -0.061 0.000 0.945 35 R CB -0.799 29.459 30.300 -0.071 0.000 0.845 35 R HN 0.094 nan 8.270 nan 0.000 0.430 36 V N 1.989 121.893 119.914 -0.017 0.000 2.278 36 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 36 V C 2.480 178.582 176.094 0.014 0.000 1.062 36 V CA 2.094 64.393 62.300 -0.000 0.000 1.038 36 V CB -0.536 31.289 31.823 0.003 0.000 0.646 36 V HN 0.357 nan 8.190 nan 0.000 0.447 37 M N -1.097 118.517 119.600 0.022 0.000 2.202 37 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 37 M C 2.079 178.400 176.300 0.034 0.000 1.063 37 M CA 1.965 57.287 55.300 0.037 0.000 1.097 37 M CB -0.480 32.155 32.600 0.058 0.000 1.382 37 M HN 0.333 nan 8.290 nan 0.000 0.413 38 I N -0.476 120.107 120.570 0.022 0.000 2.235 38 I HA -0.138 4.032 4.170 -0.000 0.000 0.241 38 I C 2.657 178.792 176.117 0.030 0.000 1.085 38 I CA 1.147 62.459 61.300 0.021 0.000 1.378 38 I CB -0.527 37.476 38.000 0.004 0.000 1.076 38 I HN 0.188 nan 8.210 nan 0.000 0.415 39 A N 0.469 123.302 122.820 0.022 0.000 1.887 39 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 39 A C 1.918 179.522 177.584 0.035 0.000 1.198 39 A CA 0.929 52.983 52.037 0.029 0.000 0.628 39 A CB -0.266 18.742 19.000 0.013 0.000 0.847 39 A HN 0.447 nan 8.150 nan 0.000 0.449 40 E N -0.519 119.696 120.200 0.024 0.000 2.501 40 E HA 0.278 4.628 4.350 -0.000 0.000 0.201 40 E C -0.565 176.052 176.600 0.029 0.000 1.016 40 E CA -0.355 56.057 56.400 0.020 0.000 0.920 40 E CB 0.374 30.077 29.700 0.005 0.000 1.023 40 E HN 0.527 nan 8.360 nan 0.000 0.474 41 I N 3.512 124.104 120.570 0.038 0.000 2.533 41 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 41 I C -2.194 173.952 176.117 0.049 0.000 1.109 41 I CA -2.031 59.292 61.300 0.039 0.000 1.412 41 I CB 0.307 38.330 38.000 0.039 0.000 1.396 41 I HN -0.287 nan 8.210 nan 0.000 0.543 42 P HA 0.151 nan 4.420 nan 0.000 0.268 42 P C -0.561 176.762 177.300 0.037 0.000 1.205 42 P CA 0.174 63.286 63.100 0.021 0.000 0.771 42 P CB 0.787 32.472 31.700 -0.024 0.000 0.858 43 T N 1.818 116.420 114.554 0.080 0.000 2.787 43 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 43 T C -1.281 173.556 174.700 0.229 0.000 1.221 43 T CA -0.534 61.658 62.100 0.154 0.000 1.006 43 T CB 0.851 69.854 68.868 0.225 0.000 1.328 43 T HN 0.216 nan 8.240 nan 0.000 0.509 44 L N 1.408 122.755 121.223 0.207 0.000 2.346 44 L HA 0.907 5.247 4.340 -0.000 0.000 0.276 44 L C -1.053 175.935 176.870 0.197 0.000 1.006 44 L CA -0.329 54.644 54.840 0.221 0.000 0.817 44 L CB 1.096 43.207 42.059 0.086 0.000 1.272 44 L HN 0.838 nan 8.230 nan 0.000 0.421 45 A N 4.936 127.885 122.820 0.216 0.000 2.594 45 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 45 A C -0.888 176.672 177.584 -0.040 0.000 1.071 45 A CA -0.713 51.294 52.037 -0.049 0.000 0.685 45 A CB 1.009 19.760 19.000 -0.414 0.000 1.285 45 A HN 0.677 nan 8.150 nan 0.000 0.405 46 I N 1.018 121.538 120.570 -0.084 0.000 2.710 46 I HA 0.084 4.254 4.170 -0.000 0.000 0.286 46 I C 0.286 176.366 176.117 -0.063 0.000 1.181 46 I CA 0.997 62.270 61.300 -0.045 0.000 1.430 46 I CB 0.545 38.517 38.000 -0.047 0.000 1.367 46 I HN 0.807 nan 8.210 nan 0.000 0.577 47 D N 3.626 124.043 120.400 0.027 0.000 2.822 47 D HA 0.186 4.826 4.640 -0.000 0.000 0.327 47 D C -0.715 175.639 176.300 0.088 0.000 1.577 47 D CA 0.000 54.038 54.000 0.063 0.000 0.785 47 D CB 0.556 41.498 40.800 0.236 0.000 1.199 47 D HN 0.389 nan 8.370 nan 0.000 0.443 48 S N -0.111 115.626 115.700 0.062 0.000 2.551 48 S HA 0.304 4.774 4.470 -0.000 0.000 0.325 48 S C -2.004 172.628 174.600 0.053 0.000 0.963 48 S CA -0.590 57.651 58.200 0.068 0.000 0.876 48 S CB 0.595 63.856 63.200 0.101 0.000 1.132 48 S HN -0.067 nan 8.310 nan 0.000 0.458 49 V N 5.173 125.113 119.914 0.043 0.000 2.349 49 V HA 0.444 4.564 4.120 -0.000 0.000 0.284 49 V C 0.109 176.223 176.094 0.034 0.000 1.014 49 V CA -0.583 61.739 62.300 0.036 0.000 0.826 49 V CB 1.398 33.239 31.823 0.031 0.000 1.009 49 V HN 0.846 nan 8.190 nan 0.000 0.431 50 E N 5.001 125.222 120.200 0.036 0.000 2.052 50 E HA 0.346 4.696 4.350 -0.000 0.000 0.283 50 E C -1.031 175.581 176.600 0.021 0.000 1.071 50 E CA -0.356 56.061 56.400 0.030 0.000 0.851 50 E CB 1.326 31.047 29.700 0.035 0.000 1.066 50 E HN 0.452 nan 8.360 nan 0.000 0.396 51 V N 5.470 125.393 119.914 0.015 0.000 2.406 51 V HA 0.042 4.162 4.120 -0.000 0.000 0.272 51 V C 1.112 177.207 176.094 0.001 0.000 1.043 51 V CA 0.051 62.355 62.300 0.008 0.000 0.915 51 V CB 1.197 33.025 31.823 0.007 0.000 0.988 51 V HN 0.875 nan 8.190 nan 0.000 0.466 52 E N 3.461 123.659 120.200 -0.004 0.000 2.132 52 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 52 E C 0.273 176.860 176.600 -0.022 0.000 0.951 52 E CA 0.582 56.976 56.400 -0.010 0.000 0.843 52 E CB 0.685 30.380 29.700 -0.009 0.000 0.807 52 E HN 0.659 nan 8.360 nan 0.000 0.467 53 T N 0.066 114.601 114.554 -0.031 0.000 2.993 53 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 53 T C -1.780 172.887 174.700 -0.055 0.000 1.115 53 T CA -0.782 61.288 62.100 -0.049 0.000 1.027 53 T CB 1.531 70.356 68.868 -0.072 0.000 1.116 53 T HN 0.198 nan 8.240 nan 0.000 0.464 54 N N 0.625 119.291 118.700 -0.057 0.000 2.493 54 N HA 0.417 5.157 4.740 -0.000 0.000 0.279 54 N C -0.259 175.213 175.510 -0.063 0.000 1.082 54 N CA -0.607 52.409 53.050 -0.057 0.000 0.963 54 N CB 1.515 39.980 38.487 -0.036 0.000 1.627 54 N HN 0.529 nan 8.380 nan 0.000 0.499 55 T N -1.158 113.351 114.554 -0.074 0.000 3.399 55 T HA 0.263 4.613 4.350 -0.000 0.000 0.305 55 T C 0.177 174.839 174.700 -0.065 0.000 0.983 55 T CA -0.257 61.802 62.100 -0.069 0.000 0.967 55 T CB -0.495 68.325 68.868 -0.080 0.000 1.186 55 T HN 0.378 nan 8.240 nan 0.000 0.504 56 T N 1.608 116.120 114.554 -0.069 0.000 2.753 56 T HA 0.303 4.653 4.350 -0.000 0.000 0.309 56 T C 1.748 176.394 174.700 -0.090 0.000 1.043 56 T CA -0.304 61.750 62.100 -0.078 0.000 0.964 56 T CB 0.784 69.596 68.868 -0.092 0.000 1.206 56 T HN 0.077 nan 8.240 nan 0.000 0.528 57 V N -0.604 119.241 119.914 -0.115 0.000 3.506 57 V HA 0.204 4.324 4.120 -0.000 0.000 0.263 57 V C 0.810 176.788 176.094 -0.193 0.000 1.203 57 V CA 0.534 62.758 62.300 -0.127 0.000 1.133 57 V CB -1.126 30.624 31.823 -0.120 0.000 0.802 57 V HN 0.484 nan 8.190 nan 0.000 0.459 58 L N 0.969 122.040 121.223 -0.254 0.000 2.399 58 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 58 L C 0.569 177.331 176.870 -0.181 0.000 1.114 58 L CA -0.262 54.339 54.840 -0.400 0.000 0.804 58 L CB 0.876 42.623 42.059 -0.520 0.000 1.146 58 L HN 0.192 nan 8.230 nan 0.000 0.451 59 A N 1.307 124.072 122.820 -0.091 0.000 2.286 59 A HA 0.239 4.559 4.320 -0.000 0.000 0.286 59 A C 0.518 178.147 177.584 0.074 0.000 1.097 59 A CA -0.410 51.640 52.037 0.021 0.000 0.821 59 A CB 0.360 19.402 19.000 0.070 0.000 1.076 59 A HN 0.900 nan 8.150 nan 0.000 0.490 60 D N 0.641 121.071 120.400 0.050 0.000 2.177 60 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 60 D C 1.826 178.183 176.300 0.094 0.000 1.002 60 D CA 2.148 56.181 54.000 0.055 0.000 0.845 60 D CB -0.023 40.796 40.800 0.033 0.000 0.960 60 D HN 0.796 nan 8.370 nan 0.000 0.447 61 E N 0.642 120.898 120.200 0.093 0.000 2.265 61 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 61 E C 1.991 178.684 176.600 0.156 0.000 0.996 61 E CA 0.605 57.060 56.400 0.092 0.000 0.832 61 E CB -0.680 29.046 29.700 0.045 0.000 0.756 61 E HN 0.521 nan 8.360 nan 0.000 0.491 62 F N 1.522 121.490 119.950 0.030 0.000 2.113 62 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 62 F C 2.283 178.126 175.800 0.071 0.000 1.103 62 F CA 1.234 59.266 58.000 0.054 0.000 1.248 62 F CB 0.025 39.041 39.000 0.027 0.000 0.999 62 F HN -0.132 nan 8.300 nan 0.000 0.475 63 I N 0.352 121.169 120.570 0.412 0.000 2.202 63 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 63 I C 2.761 178.964 176.117 0.143 0.000 1.091 63 I CA 1.095 62.540 61.300 0.242 0.000 1.368 63 I CB -0.963 37.107 38.000 0.117 0.000 1.058 63 I HN 0.222 nan 8.210 nan 0.000 0.410 64 A N 0.324 123.217 122.820 0.122 0.000 1.948 64 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 64 A C 2.205 179.847 177.584 0.096 0.000 1.177 64 A CA 2.385 54.471 52.037 0.082 0.000 0.636 64 A CB -1.032 18.009 19.000 0.069 0.000 0.815 64 A HN 0.555 nan 8.150 nan 0.000 0.449 65 H N 0.574 119.642 119.070 -0.003 0.000 2.267 65 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 65 H C 2.237 177.538 175.328 -0.046 0.000 1.080 65 H CA 2.319 58.341 56.048 -0.043 0.000 1.278 65 H CB -0.283 29.409 29.762 -0.117 0.000 1.365 65 H HN 0.541 nan 8.280 nan 0.000 0.489 66 R N 0.186 120.585 120.500 -0.169 0.000 2.097 66 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 66 R C 2.717 178.924 176.300 -0.156 0.000 1.135 66 R CA 1.794 57.755 56.100 -0.232 0.000 0.934 66 R CB -1.084 29.182 30.300 -0.057 0.000 0.846 66 R HN 0.320 nan 8.270 nan 0.000 0.431 67 L N 0.867 122.051 121.223 -0.064 0.000 2.230 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.217 67 L C 2.585 179.400 176.870 -0.091 0.000 1.090 67 L CA 1.525 56.333 54.840 -0.053 0.000 0.771 67 L CB -0.865 41.184 42.059 -0.016 0.000 0.892 67 L HN 0.493 nan 8.230 nan 0.000 0.438 68 G N -0.450 108.279 108.800 -0.118 0.000 2.408 68 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 68 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 68 G C 1.375 176.132 174.900 -0.239 0.000 1.156 68 G CA 0.245 45.243 45.100 -0.169 0.000 0.793 68 G HN 0.226 nan 8.290 nan 0.000 0.535 69 L N 0.771 121.842 121.223 -0.253 0.000 2.418 69 L HA 0.305 4.645 4.340 -0.000 0.000 0.218 69 L C 1.157 177.929 176.870 -0.164 0.000 1.125 69 L CA 0.023 54.716 54.840 -0.246 0.000 0.835 69 L CB -0.280 41.610 42.059 -0.283 0.000 0.953 69 L HN 0.094 nan 8.230 nan 0.000 0.454 70 I N 3.480 123.971 120.570 -0.131 0.000 2.742 70 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 70 I C -1.624 174.452 176.117 -0.067 0.000 1.186 70 I CA -1.287 59.966 61.300 -0.077 0.000 1.417 70 I CB 0.183 38.152 38.000 -0.052 0.000 1.377 70 I HN 0.009 nan 8.210 nan 0.000 0.556 71 P HA 0.216 nan 4.420 nan 0.000 0.271 71 P C -0.986 176.311 177.300 -0.004 0.000 1.218 71 P CA 0.041 63.125 63.100 -0.025 0.000 0.780 71 P CB 1.112 32.806 31.700 -0.011 0.000 0.901 72 L N 0.789 122.015 121.223 0.005 0.000 2.371 72 L HA 0.380 4.720 4.340 -0.000 0.000 0.262 72 L C 0.285 177.176 176.870 0.035 0.000 1.006 72 L CA -1.372 53.479 54.840 0.019 0.000 0.818 72 L CB 1.871 43.932 42.059 0.003 0.000 1.354 72 L HN 0.262 nan 8.230 nan 0.000 0.415 73 Q N 0.644 120.474 119.800 0.050 0.000 2.315 73 Q HA 0.142 4.482 4.340 -0.000 0.000 0.289 73 Q C -0.324 175.699 176.000 0.038 0.000 1.044 73 Q CA 0.682 56.522 55.803 0.061 0.000 0.920 73 Q CB 0.870 29.677 28.738 0.115 0.000 1.214 73 Q HN 0.591 nan 8.270 nan 0.000 0.392 74 S N 3.678 119.401 115.700 0.039 0.000 3.073 74 S HA 0.082 4.552 4.470 -0.000 0.000 0.252 74 S C 0.478 175.090 174.600 0.020 0.000 0.953 74 S CA -0.312 57.905 58.200 0.028 0.000 1.105 74 S CB -0.005 63.220 63.200 0.041 0.000 1.070 74 S HN 0.739 nan 8.310 nan 0.000 0.574 75 M N 2.513 122.128 119.600 0.025 0.000 2.059 75 M HA -0.025 4.455 4.480 -0.000 0.000 0.259 75 M C 0.361 176.665 176.300 0.007 0.000 1.072 75 M CA 2.005 57.316 55.300 0.019 0.000 1.117 75 M CB -0.136 32.480 32.600 0.025 0.000 1.320 75 M HN -0.010 nan 8.290 nan 0.000 0.408 76 D N 0.157 120.560 120.400 0.005 0.000 2.460 76 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 76 D C 1.503 177.788 176.300 -0.025 0.000 1.170 76 D CA 0.043 54.039 54.000 -0.007 0.000 0.827 76 D CB -0.168 40.631 40.800 -0.001 0.000 0.973 76 D HN 0.302 nan 8.370 nan 0.000 0.496 77 I N 0.831 121.384 120.570 -0.028 0.000 2.454 77 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 77 I C 1.852 177.916 176.117 -0.088 0.000 1.156 77 I CA 1.188 62.455 61.300 -0.055 0.000 1.433 77 I CB -0.232 37.744 38.000 -0.041 0.000 1.082 77 I HN -0.022 nan 8.210 nan 0.000 0.432 78 E N 0.452 120.614 120.200 -0.064 0.000 2.401 78 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 78 E C 1.358 177.916 176.600 -0.071 0.000 1.023 78 E CA 0.614 56.973 56.400 -0.069 0.000 0.859 78 E CB 0.006 29.683 29.700 -0.039 0.000 0.780 78 E HN 0.668 nan 8.360 nan 0.000 0.523 79 Q N -0.310 119.453 119.800 -0.062 0.000 2.182 79 Q HA 0.249 4.589 4.340 -0.000 0.000 0.270 79 Q C -0.528 175.436 176.000 -0.059 0.000 0.861 79 Q CA -0.377 55.395 55.803 -0.050 0.000 1.098 79 Q CB 0.425 29.146 28.738 -0.028 0.000 1.188 79 Q HN 0.020 nan 8.270 nan 0.000 0.464 80 L N 0.119 121.284 121.223 -0.097 0.000 2.341 80 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 80 L C -1.042 175.730 176.870 -0.163 0.000 1.009 80 L CA -0.664 54.114 54.840 -0.104 0.000 0.819 80 L CB 2.201 44.197 42.059 -0.104 0.000 1.323 80 L HN 0.145 nan 8.230 nan 0.000 0.425 81 E N 2.152 122.277 120.200 -0.125 0.000 2.212 81 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 81 E C -1.507 175.014 176.600 -0.132 0.000 0.956 81 E CA -0.716 55.602 56.400 -0.136 0.000 0.825 81 E CB 1.331 31.009 29.700 -0.037 0.000 1.167 81 E HN 0.493 nan 8.360 nan 0.000 0.400 82 Y N 1.283 121.545 120.300 -0.065 0.000 2.436 82 Y HA -0.083 4.467 4.550 -0.000 0.000 0.336 82 Y C 1.859 177.720 175.900 -0.065 0.000 1.049 82 Y CA -0.073 57.979 58.100 -0.081 0.000 1.294 82 Y CB 0.651 39.044 38.460 -0.112 0.000 1.179 82 Y HN 0.572 nan 8.280 nan 0.000 0.520 83 S N 2.777 118.542 115.700 0.108 0.000 2.413 83 S HA -0.363 4.107 4.470 -0.000 0.000 0.237 83 S C 1.781 176.398 174.600 0.028 0.000 1.044 83 S CA 1.718 59.961 58.200 0.071 0.000 1.024 83 S CB -0.488 62.773 63.200 0.101 0.000 0.829 83 S HN 0.853 nan 8.310 nan 0.000 0.475 84 R N 1.318 121.833 120.500 0.025 0.000 2.241 84 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 84 R C 0.664 176.911 176.300 -0.089 0.000 1.101 84 R CA 1.571 57.647 56.100 -0.041 0.000 0.995 84 R CB -0.434 29.818 30.300 -0.080 0.000 0.870 84 R HN 0.314 nan 8.270 nan 0.000 0.463 85 D N -0.097 120.259 120.400 -0.072 0.000 2.422 85 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 85 D C 0.146 176.259 176.300 -0.313 0.000 1.047 85 D CA -0.071 53.826 54.000 -0.172 0.000 0.885 85 D CB 0.007 40.771 40.800 -0.060 0.000 1.035 85 D HN 0.196 nan 8.370 nan 0.000 0.502 86 C N 0.878 120.084 119.300 -0.156 0.000 2.662 86 C HA 0.089 4.549 4.460 -0.000 0.000 0.420 86 C C 1.385 176.283 174.990 -0.153 0.000 1.314 86 C CA -0.320 58.639 59.018 -0.099 0.000 1.963 86 C CB -0.970 26.784 27.740 0.024 0.000 2.686 86 C HN 0.187 nan 8.230 nan 0.000 0.609 87 F N 3.665 123.632 119.950 0.028 0.000 2.802 87 F HA 0.132 4.659 4.527 -0.000 0.000 0.300 87 F C 1.843 177.655 175.800 0.021 0.000 1.168 87 F CA -0.180 57.833 58.000 0.021 0.000 1.433 87 F CB -1.066 37.943 39.000 0.016 0.000 1.115 87 F HN 0.730 nan 8.300 nan 0.000 0.582 88 C N 0.118 119.522 119.300 0.173 0.000 2.580 88 C HA 0.298 4.758 4.460 -0.000 0.000 0.371 88 C C 0.669 175.704 174.990 0.075 0.000 1.308 88 C CA -1.296 57.792 59.018 0.117 0.000 2.428 88 C CB 0.360 28.160 27.740 0.101 0.000 2.529 88 C HN 0.568 nan 8.230 nan 0.000 0.657 89 E N 1.543 121.770 120.200 0.046 0.000 2.129 89 E HA 0.251 4.601 4.350 -0.000 0.000 0.283 89 E C 0.221 176.813 176.600 -0.013 0.000 1.080 89 E CA 0.535 56.946 56.400 0.018 0.000 0.867 89 E CB 0.251 29.956 29.700 0.009 0.000 1.056 89 E HN 0.922 nan 8.360 nan 0.000 0.404 90 D N 2.932 123.326 120.400 -0.010 0.000 4.210 90 D HA -0.267 4.373 4.640 -0.000 0.000 0.189 90 D C -0.626 175.697 176.300 0.039 0.000 0.996 90 D CA 2.356 56.333 54.000 -0.038 0.000 2.266 90 D CB -1.189 39.519 40.800 -0.153 0.000 1.151 90 D HN 0.950 nan 8.370 nan 0.000 0.424 91 H N -1.009 118.080 119.070 0.032 0.000 2.987 91 H HA 0.567 5.123 4.556 -0.000 0.000 0.316 91 H C -0.526 174.822 175.328 0.032 0.000 1.380 91 H CA -0.673 55.395 56.048 0.033 0.000 1.160 91 H CB 1.218 31.001 29.762 0.035 0.000 1.865 91 H HN 0.812 nan 8.280 nan 0.000 0.521 92 C N 0.101 119.573 119.300 0.285 0.000 3.292 92 C HA 0.346 4.806 4.460 -0.000 0.000 0.369 92 C C 0.585 175.605 174.990 0.050 0.000 1.664 92 C CA -0.420 58.703 59.018 0.176 0.000 1.204 92 C CB 1.242 29.055 27.740 0.122 0.000 1.978 92 C HN 0.913 nan 8.230 nan 0.000 0.435 93 D N -0.178 120.244 120.400 0.037 0.000 2.347 93 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 93 D C 1.492 177.793 176.300 0.002 0.000 0.976 93 D CA 0.906 54.907 54.000 0.001 0.000 0.884 93 D CB -0.128 40.676 40.800 0.008 0.000 0.915 93 D HN 0.558 nan 8.370 nan 0.000 0.526 94 K N 0.080 120.495 120.400 0.024 0.000 2.459 94 K HA -0.013 4.307 4.320 -0.000 0.000 0.193 94 K C 1.267 177.872 176.600 0.009 0.000 1.030 94 K CA 0.468 56.769 56.287 0.023 0.000 1.026 94 K CB 0.293 32.823 32.500 0.051 0.000 0.809 94 K HN 0.280 nan 8.250 nan 0.000 0.504 95 C N -2.423 116.881 119.300 0.007 0.000 4.154 95 C HA 0.346 4.806 4.460 -0.000 0.000 0.359 95 C C 0.319 175.293 174.990 -0.026 0.000 1.702 95 C CA -0.372 58.644 59.018 -0.004 0.000 1.900 95 C CB -0.367 27.395 27.740 0.036 0.000 3.051 95 C HN 0.148 nan 8.230 nan 0.000 0.670 96 S N -0.113 115.549 115.700 -0.062 0.000 2.638 96 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 96 S C -1.469 173.057 174.600 -0.123 0.000 1.157 96 S CA -0.401 57.731 58.200 -0.114 0.000 0.826 96 S CB 1.650 64.694 63.200 -0.260 0.000 1.139 96 S HN 0.572 nan 8.310 nan 0.000 0.474 97 V N 1.241 121.082 119.914 -0.120 0.000 2.588 97 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 97 V C -0.848 175.180 176.094 -0.111 0.000 1.042 97 V CA -0.658 61.579 62.300 -0.106 0.000 0.877 97 V CB 1.698 33.466 31.823 -0.093 0.000 0.996 97 V HN 0.839 nan 8.190 nan 0.000 0.425 98 V N 5.702 125.559 119.914 -0.095 0.000 2.417 98 V HA 0.503 4.623 4.120 -0.000 0.000 0.291 98 V C -0.163 175.909 176.094 -0.037 0.000 1.024 98 V CA -0.489 61.771 62.300 -0.066 0.000 0.861 98 V CB 1.551 33.347 31.823 -0.045 0.000 0.985 98 V HN 0.546 nan 8.190 nan 0.000 0.436 99 L N 3.604 124.813 121.223 -0.023 0.000 2.332 99 L HA 0.762 5.101 4.340 -0.000 0.000 0.269 99 L C 0.156 177.030 176.870 0.006 0.000 1.016 99 L CA -0.257 54.578 54.840 -0.010 0.000 0.809 99 L CB 2.242 44.295 42.059 -0.010 0.000 1.280 99 L HN 0.617 nan 8.230 nan 0.000 0.447 100 T N 1.667 116.229 114.554 0.014 0.000 2.900 100 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 100 T C -1.122 173.593 174.700 0.024 0.000 1.044 100 T CA -0.478 61.634 62.100 0.020 0.000 0.995 100 T CB 2.554 71.436 68.868 0.022 0.000 1.072 100 T HN 0.285 nan 8.240 nan 0.000 0.473 101 L N 2.549 123.785 121.223 0.023 0.000 2.438 101 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 101 L C -1.504 175.380 176.870 0.024 0.000 0.972 101 L CA -0.213 54.642 54.840 0.025 0.000 0.831 101 L CB 1.852 43.923 42.059 0.020 0.000 1.273 101 L HN 0.656 nan 8.230 nan 0.000 0.405 102 Q N 4.684 124.504 119.800 0.034 0.000 2.263 102 Q HA 0.829 5.169 4.340 -0.000 0.000 0.262 102 Q C -1.441 174.593 176.000 0.057 0.000 0.984 102 Q CA -0.825 54.999 55.803 0.036 0.000 0.813 102 Q CB 2.328 31.091 28.738 0.042 0.000 1.299 102 Q HN 0.698 nan 8.270 nan 0.000 0.428 103 A N 2.999 125.851 122.820 0.053 0.000 2.475 103 A HA 0.922 5.242 4.320 -0.000 0.000 0.301 103 A C -1.818 175.850 177.584 0.140 0.000 1.059 103 A CA -0.643 51.448 52.037 0.091 0.000 0.710 103 A CB 1.727 20.762 19.000 0.058 0.000 1.288 103 A HN 0.734 nan 8.150 nan 0.000 0.408 104 F N 1.052 121.007 119.950 0.008 0.000 2.596 104 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 104 F C 0.572 176.375 175.800 0.005 0.000 1.116 104 F CA -0.801 57.201 58.000 0.004 0.000 0.957 104 F CB 1.836 40.839 39.000 0.006 0.000 1.250 104 F HN 0.822 nan 8.300 nan 0.000 0.444 105 G N 3.743 112.878 108.800 0.559 0.000 2.621 105 G HA2 0.199 4.159 3.960 -0.000 0.000 0.306 105 G HA3 0.199 4.159 3.960 -0.000 0.000 0.306 105 G C 0.041 174.957 174.900 0.026 0.000 0.893 105 G CA -0.032 45.197 45.100 0.215 0.000 1.486 105 G HN 0.778 nan 8.290 nan 0.000 0.477 106 E N 1.455 121.606 120.200 -0.082 0.000 2.079 106 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 106 E C 2.102 178.651 176.600 -0.085 0.000 0.961 106 E CA 0.518 56.805 56.400 -0.188 0.000 0.823 106 E CB 0.087 29.672 29.700 -0.192 0.000 0.789 106 E HN 0.530 nan 8.360 nan 0.000 0.459 107 S N 0.921 116.598 115.700 -0.038 0.000 2.558 107 S HA -0.021 4.449 4.470 -0.000 0.000 0.288 107 S C 0.760 175.355 174.600 -0.008 0.000 1.318 107 S CA -0.092 58.097 58.200 -0.018 0.000 1.056 107 S CB 0.814 64.015 63.200 0.002 0.000 0.853 107 S HN 0.168 nan 8.310 nan 0.000 0.505 108 E N 1.235 121.431 120.200 -0.008 0.000 2.512 108 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 108 E C -0.117 176.486 176.600 0.006 0.000 1.083 108 E CA 0.249 56.648 56.400 -0.001 0.000 0.873 108 E CB 0.014 29.711 29.700 -0.005 0.000 0.897 108 E HN 0.777 nan 8.360 nan 0.000 0.514 109 S N 0.031 115.736 115.700 0.009 0.000 2.733 109 S HA 0.186 4.656 4.470 -0.000 0.000 0.307 109 S C -0.184 174.428 174.600 0.019 0.000 1.127 109 S CA -0.796 57.411 58.200 0.013 0.000 1.097 109 S CB 1.397 64.604 63.200 0.012 0.000 1.003 109 S HN -0.077 nan 8.310 nan 0.000 0.477 110 T N 3.688 118.252 114.554 0.017 0.000 1.852 110 T HA -0.149 4.201 4.350 -0.000 0.000 0.699 110 T C 0.238 174.954 174.700 0.027 0.000 0.995 110 T CA 1.141 63.251 62.100 0.017 0.000 3.772 110 T CB -0.936 67.938 68.868 0.010 0.000 1.553 110 T HN 0.830 nan 8.240 nan 0.000 0.307 111 T N 6.175 120.748 114.554 0.032 0.000 2.780 111 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 111 T C 0.638 175.356 174.700 0.029 0.000 0.949 111 T CA -0.601 61.528 62.100 0.048 0.000 1.074 111 T CB 0.499 69.405 68.868 0.063 0.000 0.910 111 T HN 0.519 nan 8.240 nan 0.000 0.501 112 N N 1.839 120.572 118.700 0.055 0.000 2.422 112 N HA 0.380 5.120 4.740 -0.000 0.000 0.266 112 N C -0.755 174.699 175.510 -0.093 0.000 1.007 112 N CA -0.646 52.368 53.050 -0.060 0.000 0.941 112 N CB 1.391 39.839 38.487 -0.065 0.000 1.115 112 N HN 0.287 nan 8.380 nan 0.000 0.492 113 V N 3.771 123.564 119.914 -0.202 0.000 2.408 113 V HA 0.209 4.329 4.120 -0.000 0.000 0.267 113 V C -0.541 175.391 176.094 -0.269 0.000 1.047 113 V CA -0.119 62.111 62.300 -0.116 0.000 0.937 113 V CB -0.687 31.092 31.823 -0.072 0.000 0.999 113 V HN 0.541 nan 8.190 nan 0.000 0.472 114 Y N 1.861 122.170 120.300 0.015 0.000 2.567 114 Y HA 0.296 4.846 4.550 -0.000 0.000 0.333 114 Y C 1.547 177.455 175.900 0.012 0.000 1.106 114 Y CA -0.401 57.707 58.100 0.012 0.000 1.157 114 Y CB 1.805 40.272 38.460 0.011 0.000 1.277 114 Y HN 0.582 nan 8.280 nan 0.000 0.490 115 S N -0.023 115.783 115.700 0.176 0.000 2.603 115 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 115 S C 1.231 175.892 174.600 0.103 0.000 0.972 115 S CA 1.027 59.288 58.200 0.100 0.000 0.935 115 S CB -0.527 62.715 63.200 0.070 0.000 0.769 115 S HN 0.777 nan 8.310 nan 0.000 0.536 116 K N 0.172 120.653 120.400 0.135 0.000 2.361 116 K HA 0.132 4.452 4.320 -0.000 0.000 0.196 116 K C 0.275 176.925 176.600 0.082 0.000 1.039 116 K CA 0.867 57.205 56.287 0.085 0.000 1.001 116 K CB -0.145 32.382 32.500 0.044 0.000 0.795 116 K HN 0.156 nan 8.250 nan 0.000 0.495 117 D N 1.365 121.828 120.400 0.105 0.000 2.349 117 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 117 D C 0.031 176.370 176.300 0.064 0.000 1.029 117 D CA 0.240 54.291 54.000 0.085 0.000 0.879 117 D CB 0.070 40.931 40.800 0.101 0.000 0.906 117 D HN 0.179 nan 8.370 nan 0.000 0.528 118 L N 0.708 121.967 121.223 0.061 0.000 2.397 118 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 118 L C -0.115 176.783 176.870 0.048 0.000 1.148 118 L CA -0.375 54.492 54.840 0.045 0.000 0.825 118 L CB 1.166 43.248 42.059 0.038 0.000 1.117 118 L HN -0.223 nan 8.230 nan 0.000 0.456 119 V N 4.754 124.690 119.914 0.037 0.000 2.357 119 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 119 V C 0.337 176.444 176.094 0.023 0.000 1.015 119 V CA -0.553 61.770 62.300 0.038 0.000 0.827 119 V CB 1.117 32.961 31.823 0.036 0.000 1.018 119 V HN 0.517 nan 8.190 nan 0.000 0.432 120 I N 3.737 124.317 120.570 0.017 0.000 2.775 120 I HA 0.010 4.180 4.170 -0.000 0.000 0.290 120 I C 1.093 177.210 176.117 -0.000 0.000 1.203 120 I CA 0.602 61.893 61.300 -0.016 0.000 1.433 120 I CB 0.926 38.891 38.000 -0.059 0.000 1.354 120 I HN 0.391 nan 8.210 nan 0.000 0.579 121 V N 3.234 123.143 119.914 -0.008 0.000 3.137 121 V HA -0.020 4.100 4.120 -0.000 0.000 0.236 121 V C 0.885 176.978 176.094 -0.001 0.000 1.260 121 V CA 0.479 62.781 62.300 0.003 0.000 1.244 121 V CB 0.505 32.334 31.823 0.010 0.000 1.016 121 V HN 0.879 nan 8.190 nan 0.000 0.477 122 S N 1.754 117.444 115.700 -0.016 0.000 2.584 122 S HA 0.118 4.588 4.470 -0.000 0.000 0.270 122 S C -0.005 174.586 174.600 -0.015 0.000 1.346 122 S CA -0.147 58.043 58.200 -0.016 0.000 1.018 122 S CB 0.229 63.404 63.200 -0.041 0.000 0.899 122 S HN 0.495 nan 8.310 nan 0.000 0.542 123 N N 0.892 119.590 118.700 -0.005 0.000 2.452 123 N HA 0.089 4.829 4.740 -0.000 0.000 0.266 123 N C 0.385 175.888 175.510 -0.011 0.000 1.175 123 N CA -0.165 52.884 53.050 -0.001 0.000 0.945 123 N CB -0.016 38.476 38.487 0.007 0.000 1.063 123 N HN 0.680 nan 8.380 nan 0.000 0.472 124 L N 3.714 124.931 121.223 -0.011 0.000 2.622 124 L HA 0.098 4.438 4.340 -0.000 0.000 0.233 124 L C 0.930 177.797 176.870 -0.005 0.000 1.156 124 L CA 0.212 55.040 54.840 -0.019 0.000 0.866 124 L CB -0.399 41.652 42.059 -0.013 0.000 0.980 124 L HN 0.788 nan 8.230 nan 0.000 0.448 125 M N 0.254 119.856 119.600 0.002 0.000 2.436 125 M HA -0.208 4.272 4.480 -0.000 0.000 0.197 125 M C 0.841 177.147 176.300 0.010 0.000 0.442 125 M CA 0.888 56.192 55.300 0.006 0.000 0.473 125 M CB -2.628 29.974 32.600 0.003 0.000 1.685 125 M HN 0.461 nan 8.290 nan 0.000 0.835 126 G N 2.256 111.066 108.800 0.017 0.000 2.349 126 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.223 126 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.223 126 G C -0.072 174.841 174.900 0.022 0.000 0.736 126 G CA 0.622 45.736 45.100 0.024 0.000 1.073 126 G HN 0.993 nan 8.290 nan 0.000 0.308 127 R N 0.296 120.815 120.500 0.031 0.000 2.858 127 R HA 0.243 4.583 4.340 -0.000 0.000 0.252 127 R C -0.957 175.372 176.300 0.047 0.000 1.063 127 R CA -1.237 54.879 56.100 0.027 0.000 0.955 127 R CB 0.312 30.617 30.300 0.008 0.000 1.259 127 R HN 0.147 nan 8.270 nan 0.000 0.477 128 N N 2.323 121.058 118.700 0.057 0.000 2.423 128 N HA 0.262 5.002 4.740 -0.000 0.000 0.275 128 N C -0.789 174.758 175.510 0.062 0.000 1.283 128 N CA 0.589 53.696 53.050 0.095 0.000 0.932 128 N CB 0.034 38.562 38.487 0.068 0.000 1.185 128 N HN 0.533 nan 8.380 nan 0.000 0.483 129 I N 0.079 120.677 120.570 0.045 0.000 2.746 129 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 129 I C 0.533 176.535 176.117 -0.192 0.000 1.600 129 I CA -0.550 60.724 61.300 -0.044 0.000 1.019 129 I CB 1.674 39.645 38.000 -0.048 0.000 1.426 129 I HN 0.541 nan 8.210 nan 0.000 0.460 130 G N 3.875 112.596 108.800 -0.132 0.000 2.153 130 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 130 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 130 G C -0.052 174.708 174.900 -0.234 0.000 0.994 130 G CA -0.034 44.961 45.100 -0.176 0.000 0.698 130 G HN 0.660 nan 8.290 nan 0.000 0.521 131 H N 0.323 119.397 119.070 0.007 0.000 2.640 131 H HA 0.311 4.867 4.556 -0.000 0.000 0.297 131 H C -2.278 173.055 175.328 0.007 0.000 1.073 131 H CA -2.173 53.879 56.048 0.007 0.000 1.305 131 H CB 1.274 31.039 29.762 0.006 0.000 1.404 131 H HN 0.020 nan 8.280 nan 0.000 0.459 132 P HA -0.102 nan 4.420 nan 0.000 0.235 132 P C 0.464 177.806 177.300 0.070 0.000 1.080 132 P CA 0.445 63.589 63.100 0.073 0.000 1.096 132 P CB -0.384 31.358 31.700 0.070 0.000 1.085 133 I N 4.589 125.194 120.570 0.057 0.000 2.828 133 I HA -0.086 4.084 4.170 -0.000 0.000 0.292 133 I C 0.846 176.984 176.117 0.034 0.000 1.206 133 I CA 0.925 62.252 61.300 0.044 0.000 1.420 133 I CB -0.020 38.001 38.000 0.035 0.000 1.368 133 I HN 0.218 nan 8.210 nan 0.000 0.556 134 I N 7.276 127.862 120.570 0.026 0.000 2.436 134 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 134 I C 0.275 176.399 176.117 0.011 0.000 1.010 134 I CA -0.309 61.003 61.300 0.020 0.000 1.098 134 I CB 1.782 39.789 38.000 0.013 0.000 1.266 134 I HN 0.615 nan 8.210 nan 0.000 0.434 135 Q N 2.048 121.856 119.800 0.013 0.000 2.164 135 Q HA 0.111 4.451 4.340 -0.000 0.000 0.226 135 Q C -0.295 175.710 176.000 0.007 0.000 0.813 135 Q CA -0.401 55.407 55.803 0.009 0.000 0.978 135 Q CB 0.893 29.639 28.738 0.013 0.000 1.149 135 Q HN 0.596 nan 8.270 nan 0.000 0.489 136 D N 1.550 121.954 120.400 0.007 0.000 2.449 136 D HA -0.074 4.566 4.640 -0.000 0.000 0.236 136 D C 0.930 177.224 176.300 -0.011 0.000 1.149 136 D CA 0.564 54.566 54.000 0.003 0.000 0.878 136 D CB 1.033 41.835 40.800 0.003 0.000 1.198 136 D HN -0.073 nan 8.370 nan 0.000 0.446 137 K N 1.678 122.072 120.400 -0.010 0.000 2.025 137 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 137 K C 1.076 177.657 176.600 -0.032 0.000 1.049 137 K CA 1.113 57.391 56.287 -0.016 0.000 0.933 137 K CB 0.101 32.595 32.500 -0.010 0.000 0.714 137 K HN 0.336 nan 8.250 nan 0.000 0.438 138 E N -0.558 119.612 120.200 -0.049 0.000 2.427 138 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 138 E C 0.528 177.069 176.600 -0.098 0.000 1.028 138 E CA 0.744 57.097 56.400 -0.080 0.000 0.864 138 E CB 0.211 29.841 29.700 -0.116 0.000 0.813 138 E HN 0.571 nan 8.360 nan 0.000 0.514 139 G N 1.253 110.005 108.800 -0.079 0.000 2.289 139 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.280 139 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.280 139 G C 0.421 175.256 174.900 -0.108 0.000 1.089 139 G CA 0.487 45.544 45.100 -0.071 0.000 0.939 139 G HN 0.238 nan 8.290 nan 0.000 0.499 140 N N 0.131 118.746 118.700 -0.142 0.000 2.445 140 N HA 0.247 4.987 4.740 -0.000 0.000 0.204 140 N C 1.373 176.918 175.510 0.059 0.000 1.098 140 N CA 0.899 53.822 53.050 -0.211 0.000 0.859 140 N CB 0.040 38.017 38.487 -0.849 0.000 1.249 140 N HN 1.619 nan 8.380 nan 0.000 0.462 141 G N 2.088 110.932 108.800 0.073 0.000 3.016 141 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.299 141 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.299 141 G C 0.075 175.070 174.900 0.158 0.000 0.290 141 G CA 0.306 45.469 45.100 0.106 0.000 1.161 141 G HN 0.439 nan 8.290 nan 0.000 0.551 142 V N 2.333 122.320 119.914 0.122 0.000 4.056 142 V HA -0.223 3.897 4.120 -0.000 0.000 0.459 142 V C 0.748 176.876 176.094 0.056 0.000 0.682 142 V CA 0.883 63.227 62.300 0.073 0.000 1.872 142 V CB -0.740 31.102 31.823 0.032 0.000 2.268 142 V HN 2.041 nan 8.190 nan 0.000 0.494 143 L N 6.602 127.814 121.223 -0.018 0.000 2.536 143 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 143 L C 1.170 177.936 176.870 -0.173 0.000 1.147 143 L CA 0.633 55.325 54.840 -0.247 0.000 0.936 143 L CB 0.061 41.986 42.059 -0.224 0.000 1.279 143 L HN 0.562 nan 8.230 nan 0.000 0.461 144 I N 3.336 123.808 120.570 -0.163 0.000 2.163 144 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 144 I C 1.068 177.138 176.117 -0.077 0.000 1.085 144 I CA 1.613 62.863 61.300 -0.082 0.000 1.347 144 I CB -0.071 37.897 38.000 -0.054 0.000 1.044 144 I HN 0.836 nan 8.210 nan 0.000 0.408 145 C N -0.879 118.340 119.300 -0.135 0.000 3.176 145 C HA 0.356 4.816 4.460 -0.000 0.000 0.343 145 C C -1.666 173.245 174.990 -0.132 0.000 1.332 145 C CA -1.245 57.706 59.018 -0.112 0.000 1.200 145 C CB 0.940 28.631 27.740 -0.082 0.000 1.440 145 C HN 0.189 nan 8.230 nan 0.000 0.458 146 K N 1.676 122.012 120.400 -0.107 0.000 2.267 146 K HA 0.917 5.237 4.320 -0.000 0.000 0.246 146 K C -0.916 175.649 176.600 -0.058 0.000 0.954 146 K CA -0.558 55.680 56.287 -0.082 0.000 0.824 146 K CB 1.864 34.321 32.500 -0.072 0.000 1.167 146 K HN 0.812 nan 8.250 nan 0.000 0.431 147 L N -1.898 119.308 121.223 -0.028 0.000 2.465 147 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 147 L C 0.151 177.029 176.870 0.013 0.000 0.988 147 L CA -1.263 53.571 54.840 -0.010 0.000 0.827 147 L CB 1.965 44.025 42.059 0.003 0.000 1.397 147 L HN 0.547 nan 8.230 nan 0.000 0.410 148 R N 0.814 121.324 120.500 0.017 0.000 0.930 148 R HA 0.268 4.608 4.340 -0.000 0.000 0.070 148 R C 1.154 177.487 176.300 0.054 0.000 0.839 148 R CA 0.158 56.274 56.100 0.026 0.000 2.097 148 R CB 0.154 30.463 30.300 0.015 0.000 0.677 148 R HN 0.761 nan 8.270 nan 0.000 0.749 149 K N -0.602 119.833 120.400 0.057 0.000 2.028 149 K HA 0.027 4.347 4.320 -0.000 0.000 0.211 149 K C 1.324 178.024 176.600 0.167 0.000 1.034 149 K CA 1.046 57.380 56.287 0.078 0.000 0.999 149 K CB -0.635 31.901 32.500 0.061 0.000 1.060 149 K HN 0.506 nan 8.250 nan 0.000 0.451 150 G N 2.273 111.188 108.800 0.192 0.000 3.741 150 G HA2 0.040 4.000 3.960 -0.000 0.000 0.263 150 G HA3 0.040 4.000 3.960 -0.000 0.000 0.263 150 G C -0.471 174.500 174.900 0.118 0.000 1.175 150 G CA -0.195 45.120 45.100 0.360 0.000 1.642 150 G HN 0.205 nan 8.290 nan 0.000 0.644 151 Q N 0.613 120.472 119.800 0.098 0.000 2.274 151 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 151 Q C -0.580 175.340 176.000 -0.133 0.000 0.927 151 Q CA -0.058 55.727 55.803 -0.030 0.000 0.939 151 Q CB 2.234 30.972 28.738 0.001 0.000 1.201 151 Q HN 0.517 nan 8.270 nan 0.000 0.426 152 E N 2.342 122.387 120.200 -0.257 0.000 2.263 152 E HA 0.556 4.906 4.350 -0.000 0.000 0.264 152 E C -1.694 174.811 176.600 -0.159 0.000 0.923 152 E CA -0.936 55.271 56.400 -0.323 0.000 0.802 152 E CB 1.417 30.794 29.700 -0.538 0.000 1.228 152 E HN 0.313 nan 8.360 nan 0.000 0.417 153 L N 3.372 124.529 121.223 -0.109 0.000 2.568 153 L HA 0.385 4.725 4.340 -0.000 0.000 0.262 153 L C -1.580 175.265 176.870 -0.041 0.000 0.980 153 L CA -0.165 54.639 54.840 -0.062 0.000 0.882 153 L CB 1.182 43.219 42.059 -0.037 0.000 1.198 153 L HN 0.354 nan 8.230 nan 0.000 0.425 154 K N 5.646 126.022 120.400 -0.041 0.000 2.425 154 K HA 0.704 5.024 4.320 -0.000 0.000 0.259 154 K C -1.421 175.174 176.600 -0.009 0.000 0.978 154 K CA -0.470 55.804 56.287 -0.021 0.000 0.883 154 K CB 0.838 33.322 32.500 -0.027 0.000 1.110 154 K HN 0.615 nan 8.250 nan 0.000 0.436 155 L N 1.344 122.568 121.223 0.002 0.000 2.256 155 L HA 0.656 4.996 4.340 -0.000 0.000 0.261 155 L C -0.338 176.542 176.870 0.016 0.000 1.022 155 L CA -1.085 53.761 54.840 0.009 0.000 0.828 155 L CB 2.369 44.434 42.059 0.011 0.000 1.374 155 L HN 0.476 nan 8.230 nan 0.000 0.436 156 T N -0.339 114.227 114.554 0.021 0.000 3.032 156 T HA 0.459 4.809 4.350 -0.000 0.000 0.312 156 T C -1.084 173.632 174.700 0.028 0.000 1.078 156 T CA -0.374 61.742 62.100 0.026 0.000 1.028 156 T CB 1.456 70.345 68.868 0.034 0.000 1.091 156 T HN 0.523 nan 8.240 nan 0.000 0.457 157 C N 2.074 121.386 119.300 0.020 0.000 2.667 157 C HA 0.873 5.333 4.460 -0.000 0.000 0.323 157 C C -0.174 174.821 174.990 0.008 0.000 1.214 157 C CA -0.651 58.377 59.018 0.017 0.000 1.721 157 C CB 1.504 29.247 27.740 0.005 0.000 2.275 157 C HN 0.739 nan 8.230 nan 0.000 0.491 158 V N 1.985 121.905 119.914 0.011 0.000 2.454 158 V HA 0.498 4.618 4.120 -0.000 0.000 0.267 158 V C 0.401 176.495 176.094 -0.001 0.000 0.993 158 V CA -0.270 62.014 62.300 -0.027 0.000 0.836 158 V CB 0.495 32.325 31.823 0.011 0.000 1.055 158 V HN 1.072 nan 8.190 nan 0.000 0.452 159 A N 4.483 127.296 122.820 -0.012 0.000 2.462 159 A HA 0.670 4.990 4.320 -0.000 0.000 0.243 159 A C 0.221 177.848 177.584 0.071 0.000 1.076 159 A CA 0.210 52.270 52.037 0.038 0.000 0.773 159 A CB 0.457 19.465 19.000 0.014 0.000 1.010 159 A HN 0.766 nan 8.150 nan 0.000 0.493 160 K N 0.818 121.336 120.400 0.197 0.000 2.466 160 K HA 0.402 4.722 4.320 -0.000 0.000 0.260 160 K C -0.700 176.057 176.600 0.262 0.000 1.011 160 K CA -0.954 55.449 56.287 0.193 0.000 0.871 160 K CB 2.230 34.864 32.500 0.223 0.000 1.404 160 K HN 0.702 nan 8.250 nan 0.000 0.450 161 K N 0.360 120.805 120.400 0.075 0.000 2.270 161 K HA 0.404 4.724 4.320 -0.000 0.000 0.276 161 K C -0.321 176.148 176.600 -0.218 0.000 1.023 161 K CA -0.034 56.211 56.287 -0.070 0.000 0.955 161 K CB 0.782 33.048 32.500 -0.389 0.000 0.975 161 K HN 0.771 nan 8.250 nan 0.000 0.471 162 G N 2.491 110.965 108.800 -0.545 0.000 2.606 162 G HA2 0.528 4.488 3.960 -0.000 0.000 0.300 162 G HA3 0.528 4.488 3.960 -0.000 0.000 0.300 162 G C -1.417 173.091 174.900 -0.654 0.000 1.360 162 G CA -0.844 43.436 45.100 -1.365 0.000 0.783 162 G HN 0.729 nan 8.290 nan 0.000 0.484 163 I N -3.389 116.900 120.570 -0.468 0.000 3.095 163 I HA 0.751 4.921 4.170 -0.000 0.000 0.310 163 I C 1.148 177.377 176.117 0.186 0.000 1.196 163 I CA -0.726 60.565 61.300 -0.014 0.000 0.985 163 I CB 1.740 39.718 38.000 -0.037 0.000 1.250 163 I HN 0.862 nan 8.210 nan 0.000 0.446 164 A N 3.029 125.959 122.820 0.183 0.000 1.884 164 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 164 A C 2.089 179.775 177.584 0.171 0.000 1.197 164 A CA 2.410 54.557 52.037 0.184 0.000 0.637 164 A CB -0.899 18.163 19.000 0.103 0.000 0.827 164 A HN 0.885 nan 8.150 nan 0.000 0.450 165 K N -0.844 119.613 120.400 0.096 0.000 2.144 165 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 165 K C 2.094 178.757 176.600 0.106 0.000 1.047 165 K CA 1.772 58.101 56.287 0.070 0.000 0.927 165 K CB -0.171 32.338 32.500 0.016 0.000 0.716 165 K HN 0.574 nan 8.250 nan 0.000 0.454 166 E N -0.585 119.697 120.200 0.136 0.000 2.072 166 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 166 E C 0.338 177.174 176.600 0.392 0.000 0.982 166 E CA 0.971 57.487 56.400 0.193 0.000 0.803 166 E CB 0.247 29.997 29.700 0.083 0.000 0.755 166 E HN 0.372 nan 8.360 nan 0.000 0.453 167 H N -3.368 115.938 119.070 0.393 0.000 3.068 167 H HA 0.306 4.862 4.556 -0.000 0.000 0.342 167 H C -0.026 175.434 175.328 0.220 0.000 1.284 167 H CA 0.131 56.340 56.048 0.269 0.000 1.181 167 H CB 1.623 31.499 29.762 0.190 0.000 1.898 167 H HN -0.035 nan 8.280 nan 0.000 0.540 168 A N 3.143 125.942 122.820 -0.036 0.000 1.930 168 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 168 A C 2.079 179.507 177.584 -0.260 0.000 1.175 168 A CA 1.469 53.431 52.037 -0.126 0.000 0.627 168 A CB -0.612 18.313 19.000 -0.125 0.000 0.815 168 A HN 0.768 nan 8.150 nan 0.000 0.443 169 K N -1.520 118.474 120.400 -0.676 0.000 2.242 169 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 169 K C 1.345 177.752 176.600 -0.322 0.000 1.045 169 K CA 1.705 57.673 56.287 -0.532 0.000 0.930 169 K CB -0.351 31.738 32.500 -0.684 0.000 0.726 169 K HN 0.646 nan 8.250 nan 0.000 0.462 170 W N 2.124 123.386 121.300 -0.063 0.000 3.139 170 W HA 0.236 4.896 4.660 -0.000 0.000 0.260 170 W C 0.729 177.244 176.519 -0.007 0.000 1.312 170 W CA 0.261 57.603 57.345 -0.004 0.000 1.606 170 W CB -0.430 29.056 29.460 0.044 0.000 1.118 170 W HN 0.158 nan 8.180 nan 0.000 0.675 171 G N 1.886 110.776 108.800 0.149 0.000 2.442 171 G HA2 0.204 4.164 3.960 -0.000 0.000 0.249 171 G HA3 0.204 4.164 3.960 -0.000 0.000 0.249 171 G C -1.471 173.469 174.900 0.067 0.000 1.263 171 G CA -0.524 44.635 45.100 0.098 0.000 0.846 171 G HN -0.088 nan 8.290 nan 0.000 0.555 172 P HA 0.184 nan 4.420 nan 0.000 0.277 172 P C 1.367 178.691 177.300 0.039 0.000 1.260 172 P CA 0.548 63.678 63.100 0.050 0.000 0.878 172 P CB 1.103 32.837 31.700 0.057 0.000 1.319 173 A N 1.885 124.729 122.820 0.040 0.000 1.831 173 A HA 0.425 4.745 4.320 -0.000 0.000 0.213 173 A C 1.231 178.833 177.584 0.031 0.000 1.223 173 A CA 1.423 53.484 52.037 0.039 0.000 0.604 173 A CB -1.518 17.507 19.000 0.042 0.000 0.878 173 A HN 0.261 nan 8.150 nan 0.000 0.450 174 A N -1.960 120.873 122.820 0.022 0.000 1.977 174 A HA 0.445 4.765 4.320 -0.000 0.000 0.256 174 A C 0.824 178.419 177.584 0.020 0.000 1.365 174 A CA 0.794 52.839 52.037 0.014 0.000 0.721 174 A CB -2.078 16.927 19.000 0.007 0.000 1.192 174 A HN 2.722 nan 8.150 nan 0.000 0.289 175 A N 0.075 122.906 122.820 0.019 0.000 2.435 175 A HA 0.279 4.599 4.320 -0.000 0.000 0.686 175 A C -0.338 177.267 177.584 0.036 0.000 0.138 175 A CA 0.412 52.463 52.037 0.024 0.000 0.024 175 A CB -1.031 17.983 19.000 0.024 0.000 3.974 175 A HN 2.175 nan 8.150 nan 0.000 0.548 176 I N 2.316 122.911 120.570 0.041 0.000 2.622 176 I HA 0.163 4.332 4.170 -0.000 0.000 0.283 176 I C 0.157 176.324 176.117 0.084 0.000 1.202 176 I CA -0.495 60.842 61.300 0.061 0.000 1.075 176 I CB 1.679 39.716 38.000 0.061 0.000 1.274 176 I HN 0.843 nan 8.210 nan 0.000 0.450 177 E N 5.629 125.873 120.200 0.074 0.000 2.415 177 E HA 0.293 4.643 4.350 -0.000 0.000 0.262 177 E C -1.150 175.554 176.600 0.174 0.000 1.038 177 E CA 0.231 56.683 56.400 0.088 0.000 0.921 177 E CB 1.680 31.398 29.700 0.030 0.000 0.950 177 E HN 0.370 nan 8.360 nan 0.000 0.438 178 F N 1.072 121.024 119.950 0.004 0.000 2.670 178 F HA 0.225 4.752 4.527 -0.000 0.000 0.332 178 F C -0.907 174.952 175.800 0.098 0.000 1.179 178 F CA -0.312 57.709 58.000 0.035 0.000 1.076 178 F CB 1.537 40.547 39.000 0.017 0.000 1.322 178 F HN 0.536 nan 8.300 nan 0.000 0.515 179 E N 4.457 124.556 120.200 -0.168 0.000 2.449 179 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 179 E C -2.087 174.605 176.600 0.153 0.000 0.992 179 E CA -0.786 55.620 56.400 0.011 0.000 0.807 179 E CB 2.925 32.636 29.700 0.019 0.000 1.350 179 E HN 0.583 nan 8.360 nan 0.000 0.462 180 Y N 0.054 120.424 120.300 0.117 0.000 2.457 180 Y HA 0.356 4.906 4.550 -0.000 0.000 0.322 180 Y C -1.202 174.773 175.900 0.126 0.000 1.218 180 Y CA -0.780 57.423 58.100 0.171 0.000 1.116 180 Y CB 0.652 39.279 38.460 0.279 0.000 1.335 180 Y HN 0.647 nan 8.280 nan 0.000 0.452 181 D N 3.713 124.265 120.400 0.253 0.000 2.760 181 D HA -0.131 4.509 4.640 -0.000 0.000 0.244 181 D C -1.636 174.661 176.300 -0.005 0.000 1.123 181 D CA 1.000 55.081 54.000 0.136 0.000 0.719 181 D CB 0.195 41.084 40.800 0.148 0.000 1.045 181 D HN 0.535 nan 8.370 nan 0.000 0.426 182 P HA -0.162 nan 4.420 nan 0.000 0.218 182 P C 0.197 177.310 177.300 -0.312 0.000 1.146 182 P CA 1.294 64.206 63.100 -0.312 0.000 0.813 182 P CB -0.070 31.301 31.700 -0.548 0.000 0.778 183 W N 1.339 122.643 121.300 0.007 0.000 2.295 183 W HA 0.297 4.957 4.660 -0.000 0.000 0.333 183 W C 0.726 177.272 176.519 0.046 0.000 0.990 183 W CA -0.998 56.357 57.345 0.017 0.000 1.453 183 W CB -0.230 29.236 29.460 0.010 0.000 1.263 183 W HN -0.165 nan 8.180 nan 0.000 0.380 184 N N 3.605 122.465 118.700 0.266 0.000 2.607 184 N HA -0.165 4.575 4.740 -0.000 0.000 0.306 184 N C 0.925 176.569 175.510 0.224 0.000 1.163 184 N CA 0.757 53.943 53.050 0.227 0.000 1.161 184 N CB 0.191 38.872 38.487 0.322 0.000 1.399 184 N HN 0.514 nan 8.380 nan 0.000 0.525 185 K N 0.194 120.711 120.400 0.195 0.000 2.296 185 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 185 K C 1.113 177.819 176.600 0.177 0.000 1.048 185 K CA 0.577 56.966 56.287 0.169 0.000 0.966 185 K CB 0.398 32.964 32.500 0.109 0.000 0.754 185 K HN 0.193 nan 8.250 nan 0.000 0.466 186 L N 0.552 121.851 121.223 0.127 0.000 2.477 186 L HA 0.084 4.424 4.340 -0.000 0.000 0.220 186 L C 0.371 177.434 176.870 0.323 0.000 1.106 186 L CA 0.771 55.670 54.840 0.100 0.000 0.851 186 L CB -0.061 41.800 42.059 -0.328 0.000 0.994 186 L HN 0.014 nan 8.230 nan 0.000 0.462 187 K N -0.608 119.961 120.400 0.280 0.000 3.230 187 K HA -0.266 4.054 4.320 -0.000 0.000 0.285 187 K C 0.813 177.565 176.600 0.254 0.000 1.196 187 K CA 0.668 57.097 56.287 0.235 0.000 0.838 187 K CB -2.440 30.150 32.500 0.150 0.000 1.262 187 K HN 0.519 nan 8.250 nan 0.000 0.492 188 H N -0.624 118.523 119.070 0.128 0.000 2.567 188 H HA 0.010 4.566 4.556 -0.000 0.000 0.276 188 H C 0.391 175.711 175.328 -0.015 0.000 1.016 188 H CA 0.759 56.865 56.048 0.096 0.000 1.186 188 H CB 0.550 30.420 29.762 0.179 0.000 1.351 188 H HN 0.161 nan 8.280 nan 0.000 0.605 189 T N -0.686 113.888 114.554 0.033 0.000 2.816 189 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 189 T C -1.354 173.260 174.700 -0.143 0.000 1.230 189 T CA -0.821 61.179 62.100 -0.166 0.000 1.007 189 T CB 2.615 71.207 68.868 -0.460 0.000 1.289 189 T HN 0.040 nan 8.240 nan 0.000 0.508 190 D N 0.742 121.028 120.400 -0.190 0.000 2.364 190 D HA 0.343 4.983 4.640 -0.000 0.000 0.251 190 D C -1.125 175.167 176.300 -0.014 0.000 1.282 190 D CA -0.372 53.609 54.000 -0.031 0.000 0.927 190 D CB 0.124 40.931 40.800 0.013 0.000 1.267 190 D HN 0.332 nan 8.370 nan 0.000 0.531 191 Y N 0.891 121.193 120.300 0.004 0.000 2.805 191 Y HA 0.078 4.628 4.550 -0.000 0.000 0.337 191 Y C 0.710 176.821 175.900 0.351 0.000 1.252 191 Y CA 0.049 58.193 58.100 0.073 0.000 1.515 191 Y CB 0.415 38.836 38.460 -0.066 0.000 1.305 191 Y HN 0.406 nan 8.280 nan 0.000 0.600 192 W N 5.761 127.378 121.300 0.528 0.000 2.359 192 W HA 0.501 5.161 4.660 -0.000 0.000 0.344 192 W C -1.208 175.568 176.519 0.428 0.000 1.170 192 W CA -0.632 56.869 57.345 0.261 0.000 1.296 192 W CB 0.602 30.215 29.460 0.254 0.000 1.197 192 W HN 0.476 nan 8.180 nan 0.000 0.618 193 Y N 0.613 120.593 120.300 -0.533 0.000 2.925 193 Y HA 0.369 4.919 4.550 -0.000 0.000 0.349 193 Y C -0.265 175.124 175.900 -0.852 0.000 1.342 193 Y CA -1.318 56.480 58.100 -0.504 0.000 1.093 193 Y CB 0.479 38.901 38.460 -0.064 0.000 1.571 193 Y HN 0.423 nan 8.280 nan 0.000 0.438 194 E N -0.614 119.587 120.200 0.001 0.000 2.378 194 E HA 0.159 4.509 4.350 -0.000 0.000 0.200 194 E C 0.867 177.513 176.600 0.077 0.000 0.882 194 E CA 0.751 57.123 56.400 -0.046 0.000 1.061 194 E CB 0.369 30.021 29.700 -0.080 0.000 1.049 194 E HN 0.671 nan 8.360 nan 0.000 0.494 195 Q N -0.365 119.411 119.800 -0.039 0.000 2.644 195 Q HA 0.205 4.545 4.340 -0.000 0.000 0.220 195 Q C -0.569 175.216 176.000 -0.358 0.000 0.866 195 Q CA 0.513 56.229 55.803 -0.146 0.000 0.915 195 Q CB 1.086 29.770 28.738 -0.090 0.000 1.191 195 Q HN -0.055 nan 8.270 nan 0.000 0.641 196 D N -0.580 119.643 120.400 -0.296 0.000 2.696 196 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 196 D C 0.442 176.620 176.300 -0.204 0.000 1.188 196 D CA 0.135 53.944 54.000 -0.318 0.000 0.876 196 D CB 1.686 42.391 40.800 -0.158 0.000 1.334 196 D HN 0.173 nan 8.370 nan 0.000 0.540 197 S N 3.385 118.941 115.700 -0.240 0.000 2.354 197 S HA -0.223 4.247 4.470 -0.000 0.000 0.219 197 S C 2.160 176.824 174.600 0.107 0.000 1.035 197 S CA 1.285 59.571 58.200 0.143 0.000 1.037 197 S CB -0.615 62.684 63.200 0.164 0.000 0.956 197 S HN 0.540 nan 8.310 nan 0.000 0.428 198 A N 2.538 125.351 122.820 -0.011 0.000 1.896 198 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 198 A C 2.253 179.860 177.584 0.038 0.000 1.206 198 A CA 2.453 54.492 52.037 0.005 0.000 0.647 198 A CB -0.983 18.014 19.000 -0.004 0.000 0.828 198 A HN 0.548 nan 8.150 nan 0.000 0.455 199 K N -0.307 120.099 120.400 0.010 0.000 2.026 199 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 199 K C 1.963 178.576 176.600 0.022 0.000 1.048 199 K CA 1.874 58.168 56.287 0.011 0.000 0.929 199 K CB -0.262 32.229 32.500 -0.015 0.000 0.713 199 K HN 0.697 nan 8.250 nan 0.000 0.439 200 E N -1.295 118.918 120.200 0.022 0.000 2.107 200 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 200 E C -0.295 176.269 176.600 -0.060 0.000 0.982 200 E CA 0.600 56.984 56.400 -0.027 0.000 0.809 200 E CB 0.044 29.718 29.700 -0.044 0.000 0.756 200 E HN 0.262 nan 8.360 nan 0.000 0.459 201 W N 2.124 123.448 121.300 0.039 0.000 2.311 201 W HA 0.256 4.916 4.660 -0.000 0.000 0.317 201 W C -2.014 174.502 176.519 -0.004 0.000 1.065 201 W CA -2.387 54.984 57.345 0.044 0.000 1.364 201 W CB 0.565 30.019 29.460 -0.009 0.000 1.233 201 W HN -0.091 nan 8.180 nan 0.000 0.409 202 P HA -0.165 nan 4.420 nan 0.000 0.266 202 P C -0.336 177.019 177.300 0.093 0.000 1.180 202 P CA 0.313 63.492 63.100 0.131 0.000 0.765 202 P CB 0.591 32.358 31.700 0.111 0.000 0.806 203 Q N 1.222 121.028 119.800 0.009 0.000 2.260 203 Q HA 0.379 4.719 4.340 -0.000 0.000 0.242 203 Q C -0.123 175.795 176.000 -0.137 0.000 0.932 203 Q CA -0.600 55.137 55.803 -0.110 0.000 0.891 203 Q CB 0.711 29.392 28.738 -0.096 0.000 1.222 203 Q HN 0.604 nan 8.270 nan 0.000 0.453 204 S N 1.661 117.209 115.700 -0.254 0.000 2.616 204 S HA 0.184 4.654 4.470 -0.000 0.000 0.277 204 S C 0.736 175.209 174.600 -0.210 0.000 1.234 204 S CA -0.744 57.330 58.200 -0.210 0.000 1.028 204 S CB 1.598 64.651 63.200 -0.245 0.000 0.988 204 S HN 0.856 nan 8.310 nan 0.000 0.522 205 K N 1.399 121.718 120.400 -0.134 0.000 2.160 205 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 205 K C 0.857 177.407 176.600 -0.084 0.000 1.047 205 K CA 1.521 57.765 56.287 -0.071 0.000 0.930 205 K CB -0.400 32.080 32.500 -0.033 0.000 0.720 205 K HN 0.653 nan 8.250 nan 0.000 0.450 206 N N 0.630 119.166 118.700 -0.272 0.000 2.521 206 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 206 N C 1.482 176.755 175.510 -0.396 0.000 1.146 206 N CA 0.578 53.340 53.050 -0.481 0.000 0.893 206 N CB -0.272 37.594 38.487 -1.035 0.000 0.975 206 N HN 0.296 nan 8.380 nan 0.000 0.451 207 C N 1.134 120.197 119.300 -0.395 0.000 2.425 207 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 207 C C 2.404 177.429 174.990 0.058 0.000 1.280 207 C CA 0.350 59.051 59.018 -0.528 0.000 1.744 207 C CB -0.717 26.497 27.740 -0.877 0.000 1.989 207 C HN 0.519 nan 8.230 nan 0.000 0.491 208 E N 0.271 120.511 120.200 0.067 0.000 2.021 208 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 208 E C 1.451 178.105 176.600 0.089 0.000 1.015 208 E CA 1.641 58.081 56.400 0.066 0.000 0.824 208 E CB -0.476 29.168 29.700 -0.093 0.000 0.762 208 E HN 0.746 nan 8.360 nan 0.000 0.454 209 Y N 0.936 121.241 120.300 0.008 0.000 2.822 209 Y HA 0.019 4.569 4.550 -0.000 0.000 0.318 209 Y C 0.361 176.341 175.900 0.133 0.000 1.184 209 Y CA 0.594 58.737 58.100 0.073 0.000 1.371 209 Y CB -0.415 38.115 38.460 0.115 0.000 1.002 209 Y HN 0.030 nan 8.280 nan 0.000 0.529 210 E N -0.111 120.263 120.200 0.290 0.000 2.304 210 E HA 0.137 4.487 4.350 -0.000 0.000 0.277 210 E C -1.339 175.465 176.600 0.341 0.000 0.898 210 E CA -0.795 55.787 56.400 0.304 0.000 0.764 210 E CB 1.144 31.041 29.700 0.327 0.000 1.216 210 E HN -0.006 nan 8.360 nan 0.000 0.419 211 D N 4.721 125.228 120.400 0.178 0.000 2.487 211 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 211 D C -2.181 174.035 176.300 -0.139 0.000 1.154 211 D CA -0.698 53.326 54.000 0.040 0.000 0.876 211 D CB 0.743 41.539 40.800 -0.007 0.000 1.161 211 D HN 0.170 nan 8.370 nan 0.000 0.478 212 P HA -0.018 nan 4.420 nan 0.000 0.270 212 P C -1.487 175.449 177.300 -0.606 0.000 1.227 212 P CA -0.750 61.704 63.100 -1.077 0.000 0.788 212 P CB 0.207 31.336 31.700 -0.952 0.000 0.926 213 P HA -0.231 nan 4.420 nan 0.000 0.205 213 P C -0.513 176.674 177.300 -0.189 0.000 1.193 213 P CA 1.495 64.436 63.100 -0.264 0.000 0.929 213 P CB -0.262 31.326 31.700 -0.186 0.000 0.772 214 N N -1.284 117.305 118.700 -0.184 0.000 2.468 214 N HA -0.091 4.649 4.740 -0.000 0.000 0.274 214 N C 0.317 175.782 175.510 -0.074 0.000 1.380 214 N CA 0.591 53.566 53.050 -0.126 0.000 0.782 214 N CB -1.031 37.386 38.487 -0.117 0.000 0.898 214 N HN 0.072 nan 8.380 nan 0.000 0.496 215 E N 1.493 121.659 120.200 -0.058 0.000 2.124 215 E HA -0.257 4.093 4.350 -0.000 0.000 0.244 215 E C 1.959 178.551 176.600 -0.014 0.000 1.019 215 E CA 2.302 58.686 56.400 -0.027 0.000 0.941 215 E CB -0.844 28.842 29.700 -0.024 0.000 0.851 215 E HN 0.764 nan 8.360 nan 0.000 0.537 216 G N 2.172 110.963 108.800 -0.016 0.000 3.135 216 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.315 216 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.315 216 G C 0.101 175.001 174.900 -0.000 0.000 1.187 216 G CA 1.503 46.598 45.100 -0.009 0.000 1.089 216 G HN 0.400 nan 8.290 nan 0.000 0.972 217 D N 2.394 122.788 120.400 -0.010 0.000 2.749 217 D HA 0.109 4.749 4.640 -0.000 0.000 0.222 217 D C -1.607 174.706 176.300 0.022 0.000 1.131 217 D CA 0.135 54.130 54.000 -0.009 0.000 0.845 217 D CB 0.092 40.875 40.800 -0.029 0.000 1.196 217 D HN 0.184 nan 8.370 nan 0.000 0.503 218 P HA 0.165 nan 4.420 nan 0.000 0.297 218 P C -0.332 177.040 177.300 0.120 0.000 1.303 218 P CA -0.660 62.490 63.100 0.085 0.000 0.753 218 P CB 0.360 32.105 31.700 0.076 0.000 1.281 219 F N 0.877 120.865 119.950 0.063 0.000 2.421 219 F HA 0.220 4.747 4.527 -0.000 0.000 0.358 219 F C 0.100 175.928 175.800 0.048 0.000 1.115 219 F CA -0.920 57.128 58.000 0.079 0.000 1.160 219 F CB -0.350 38.730 39.000 0.132 0.000 1.123 219 F HN 0.063 nan 8.300 nan 0.000 0.508 220 D N 5.881 125.845 120.400 -0.725 0.000 2.383 220 D HA 0.019 4.659 4.640 -0.000 0.000 0.245 220 D C 0.503 176.132 176.300 -1.120 0.000 1.263 220 D CA 0.008 53.548 54.000 -0.766 0.000 0.936 220 D CB 0.047 40.574 40.800 -0.455 0.000 1.053 220 D HN 0.543 nan 8.370 nan 0.000 0.507 221 Y N 2.429 122.279 120.300 -0.751 0.000 2.397 221 Y HA 0.182 4.732 4.550 -0.000 0.000 0.292 221 Y C 1.722 177.530 175.900 -0.154 0.000 1.115 221 Y CA 0.285 58.132 58.100 -0.422 0.000 1.208 221 Y CB -0.447 38.062 38.460 0.081 0.000 1.046 221 Y HN 0.117 nan 8.280 nan 0.000 0.552 222 K N 1.714 121.897 120.400 -0.361 0.000 2.218 222 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 222 K C 1.110 177.657 176.600 -0.088 0.000 1.046 222 K CA 0.763 56.977 56.287 -0.122 0.000 0.933 222 K CB -0.476 31.878 32.500 -0.244 0.000 0.728 222 K HN 0.357 nan 8.250 nan 0.000 0.454 223 A N 2.713 125.430 122.820 -0.172 0.000 2.553 223 A HA -0.096 4.224 4.320 -0.000 0.000 0.258 223 A C 0.562 178.126 177.584 -0.032 0.000 1.069 223 A CA 0.268 52.235 52.037 -0.118 0.000 0.767 223 A CB 0.090 18.989 19.000 -0.169 0.000 0.997 223 A HN 0.157 nan 8.150 nan 0.000 0.512 224 Q N 1.157 120.949 119.800 -0.014 0.000 3.038 224 Q HA 0.630 4.970 4.340 -0.000 0.000 0.231 224 Q C 0.096 176.100 176.000 0.006 0.000 1.160 224 Q CA 0.522 56.342 55.803 0.028 0.000 0.391 224 Q CB 0.314 29.067 28.738 0.026 0.000 5.612 224 Q HN 1.285 nan 8.270 nan 0.000 0.328 225 A N 1.723 124.542 122.820 -0.003 0.000 2.483 225 A HA 0.397 4.717 4.320 -0.000 0.000 0.298 225 A C -1.577 175.908 177.584 -0.164 0.000 1.052 225 A CA -0.683 51.316 52.037 -0.063 0.000 0.978 225 A CB 0.423 19.412 19.000 -0.018 0.000 1.506 225 A HN 0.562 nan 8.150 nan 0.000 0.388 226 D N 0.231 120.410 120.400 -0.368 0.000 2.727 226 D HA 0.801 5.441 4.640 -0.000 0.000 0.264 226 D C -0.290 175.398 176.300 -1.020 0.000 1.101 226 D CA 0.058 53.667 54.000 -0.652 0.000 1.122 226 D CB 0.317 40.955 40.800 -0.270 0.000 1.390 226 D HN 0.783 nan 8.370 nan 0.000 0.606 227 T N -0.502 113.466 114.554 -0.976 0.000 1.969 227 T HA -0.052 4.298 4.350 -0.000 0.000 0.592 227 T C -1.192 172.795 174.700 -1.188 0.000 0.903 227 T CA 0.043 61.648 62.100 -0.824 0.000 3.149 227 T CB -1.930 66.638 68.868 -0.501 0.000 1.870 227 T HN 0.368 nan 8.240 nan 0.000 0.458 228 F N 2.086 121.710 119.950 -0.544 0.000 2.507 228 F HA 0.552 5.079 4.527 -0.000 0.000 0.325 228 F C 0.135 175.481 175.800 -0.757 0.000 1.116 228 F CA -1.268 56.364 58.000 -0.613 0.000 0.930 228 F CB 1.344 40.037 39.000 -0.511 0.000 1.146 228 F HN 0.389 nan 8.300 nan 0.000 0.447 229 Y N 3.769 123.958 120.300 -0.185 0.000 2.595 229 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 229 Y C 0.136 175.836 175.900 -0.334 0.000 1.025 229 Y CA -0.549 57.387 58.100 -0.273 0.000 1.295 229 Y CB 0.157 38.467 38.460 -0.250 0.000 1.147 229 Y HN 0.449 nan 8.280 nan 0.000 0.515 230 M N 2.190 121.522 119.600 -0.447 0.000 2.654 230 M HA 0.409 4.889 4.480 -0.000 0.000 0.310 230 M C -0.603 175.407 176.300 -0.483 0.000 1.211 230 M CA -0.788 54.239 55.300 -0.456 0.000 0.947 230 M CB 1.889 34.142 32.600 -0.577 0.000 1.647 230 M HN 0.535 nan 8.290 nan 0.000 0.481 231 N N 0.381 118.952 118.700 -0.215 0.000 2.599 231 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 231 N C -2.153 173.380 175.510 0.038 0.000 1.160 231 N CA -0.407 52.599 53.050 -0.074 0.000 0.869 231 N CB 1.362 39.831 38.487 -0.030 0.000 1.448 231 N HN 0.384 nan 8.380 nan 0.000 0.535 232 V N 2.351 122.342 119.914 0.129 0.000 2.368 232 V HA 0.354 4.474 4.120 -0.000 0.000 0.266 232 V C 0.667 176.825 176.094 0.107 0.000 1.045 232 V CA -0.617 61.769 62.300 0.142 0.000 0.899 232 V CB 0.693 32.646 31.823 0.217 0.000 1.006 232 V HN 0.652 nan 8.190 nan 0.000 0.470 233 E N 3.505 123.750 120.200 0.075 0.000 2.280 233 E HA 0.609 4.959 4.350 -0.000 0.000 0.264 233 E C -0.400 176.231 176.600 0.053 0.000 1.064 233 E CA -0.409 56.026 56.400 0.058 0.000 0.900 233 E CB 1.583 31.309 29.700 0.044 0.000 1.123 233 E HN 0.716 nan 8.360 nan 0.000 0.418 234 S N 1.689 117.415 115.700 0.044 0.000 2.548 234 S HA 0.259 4.729 4.470 -0.000 0.000 0.286 234 S C 0.418 175.035 174.600 0.028 0.000 1.098 234 S CA -0.760 57.463 58.200 0.038 0.000 0.930 234 S CB 1.669 64.893 63.200 0.039 0.000 1.070 234 S HN 0.366 nan 8.310 nan 0.000 0.480 235 V N 3.216 123.145 119.914 0.023 0.000 2.591 235 V HA 0.300 4.420 4.120 -0.000 0.000 0.249 235 V C 2.063 178.167 176.094 0.017 0.000 1.053 235 V CA 1.451 63.760 62.300 0.015 0.000 1.068 235 V CB -1.043 30.784 31.823 0.006 0.000 0.689 235 V HN 1.278 nan 8.190 nan 0.000 0.462 236 G N -0.058 108.756 108.800 0.023 0.000 3.465 236 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.196 236 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.196 236 G C 1.203 176.120 174.900 0.028 0.000 1.170 236 G CA 0.751 45.865 45.100 0.024 0.000 0.887 236 G HN 0.591 nan 8.290 nan 0.000 0.444 237 S N 0.037 115.754 115.700 0.029 0.000 2.434 237 S HA -0.031 4.439 4.470 -0.000 0.000 0.243 237 S C 1.018 175.640 174.600 0.037 0.000 1.045 237 S CA 1.617 59.839 58.200 0.036 0.000 1.019 237 S CB 0.047 63.272 63.200 0.042 0.000 0.811 237 S HN 0.817 nan 8.310 nan 0.000 0.485 238 I N 1.141 121.731 120.570 0.034 0.000 2.686 238 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 238 I C -2.978 173.156 176.117 0.028 0.000 1.114 238 I CA -2.827 58.492 61.300 0.031 0.000 1.038 238 I CB 2.602 40.621 38.000 0.032 0.000 1.238 238 I HN -0.106 nan 8.210 nan 0.000 0.420 239 P HA 0.020 nan 4.420 nan 0.000 0.271 239 P C 1.124 178.439 177.300 0.025 0.000 1.226 239 P CA -0.247 62.866 63.100 0.022 0.000 0.765 239 P CB 0.626 32.335 31.700 0.016 0.000 0.835 240 V N 2.528 122.461 119.914 0.032 0.000 2.280 240 V HA -0.399 3.721 4.120 -0.000 0.000 0.258 240 V C 1.772 177.886 176.094 0.033 0.000 1.081 240 V CA 2.558 64.883 62.300 0.042 0.000 1.070 240 V CB -1.589 30.265 31.823 0.051 0.000 0.666 240 V HN 0.586 nan 8.190 nan 0.000 0.450 241 D N -1.007 119.402 120.400 0.016 0.000 2.149 241 D HA -0.283 4.357 4.640 -0.000 0.000 0.198 241 D C 2.053 178.346 176.300 -0.012 0.000 0.990 241 D CA 1.893 55.888 54.000 -0.009 0.000 0.839 241 D CB -0.450 40.341 40.800 -0.016 0.000 0.948 241 D HN 0.550 nan 8.370 nan 0.000 0.460 242 Q N 0.573 120.374 119.800 0.002 0.000 2.079 242 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 242 Q C 2.625 178.632 176.000 0.012 0.000 0.974 242 Q CA 0.479 56.284 55.803 0.003 0.000 0.840 242 Q CB -0.591 28.152 28.738 0.009 0.000 0.898 242 Q HN 0.280 nan 8.270 nan 0.000 0.430 243 V N 0.740 120.669 119.914 0.025 0.000 3.284 243 V HA -0.149 3.971 4.120 -0.000 0.000 0.273 243 V C 1.940 178.059 176.094 0.041 0.000 1.178 243 V CA 0.923 63.245 62.300 0.037 0.000 1.177 243 V CB -0.281 31.572 31.823 0.050 0.000 0.793 243 V HN 0.075 nan 8.190 nan 0.000 0.536 244 V N -1.641 118.286 119.914 0.021 0.000 2.806 244 V HA 0.013 4.133 4.120 -0.000 0.000 0.239 244 V C 2.096 178.179 176.094 -0.018 0.000 1.113 244 V CA 1.032 63.336 62.300 0.007 0.000 1.137 244 V CB 0.790 32.580 31.823 -0.055 0.000 0.865 244 V HN 0.338 nan 8.190 nan 0.000 0.482 245 V N 0.629 120.526 119.914 -0.028 0.000 2.283 245 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 245 V C 2.588 178.676 176.094 -0.010 0.000 1.039 245 V CA 1.871 64.154 62.300 -0.028 0.000 1.016 245 V CB -0.905 30.900 31.823 -0.029 0.000 0.650 245 V HN 0.418 nan 8.190 nan 0.000 0.449 246 R N 0.684 121.183 120.500 -0.002 0.000 2.091 246 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 246 R C 2.501 178.807 176.300 0.009 0.000 1.136 246 R CA 1.609 57.711 56.100 0.004 0.000 0.959 246 R CB -1.022 29.283 30.300 0.009 0.000 0.856 246 R HN 0.599 nan 8.270 nan 0.000 0.437 247 G N 1.833 110.642 108.800 0.015 0.000 2.433 247 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 247 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 247 G C 1.526 176.434 174.900 0.015 0.000 1.186 247 G CA 0.577 45.689 45.100 0.021 0.000 0.779 247 G HN 0.161 nan 8.290 nan 0.000 0.543 248 I N 0.965 121.541 120.570 0.010 0.000 2.248 248 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 248 I C 2.391 178.510 176.117 0.003 0.000 1.107 248 I CA 1.735 63.039 61.300 0.006 0.000 1.373 248 I CB -0.261 37.735 38.000 -0.007 0.000 1.055 248 I HN 0.194 nan 8.210 nan 0.000 0.418 249 D N 0.544 120.944 120.400 0.001 0.000 2.106 249 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 249 D C 2.065 178.368 176.300 0.004 0.000 0.977 249 D CA 1.746 55.746 54.000 0.001 0.000 0.844 249 D CB -0.023 40.776 40.800 -0.001 0.000 1.002 249 D HN 0.121 nan 8.370 nan 0.000 0.461 250 T N 1.054 115.612 114.554 0.006 0.000 2.597 250 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 250 T C 1.929 176.631 174.700 0.005 0.000 1.053 250 T CA 1.680 63.785 62.100 0.008 0.000 1.165 250 T CB -0.777 68.098 68.868 0.012 0.000 0.863 250 T HN 0.157 nan 8.240 nan 0.000 0.427 251 L N 1.064 122.290 121.223 0.004 0.000 2.089 251 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 251 L C 2.600 179.470 176.870 0.000 0.000 1.079 251 L CA 2.008 56.848 54.840 0.001 0.000 0.758 251 L CB -0.714 41.346 42.059 0.002 0.000 0.891 251 L HN 0.324 nan 8.230 nan 0.000 0.433 252 Q N -0.599 119.202 119.800 0.002 0.000 2.046 252 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 252 Q C 2.184 178.185 176.000 0.001 0.000 0.975 252 Q CA 2.001 57.805 55.803 0.001 0.000 0.836 252 Q CB -0.061 28.678 28.738 0.002 0.000 0.896 252 Q HN 0.556 nan 8.270 nan 0.000 0.428 253 K N 0.296 120.697 120.400 0.001 0.000 2.063 253 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 253 K C 2.149 178.748 176.600 -0.001 0.000 1.048 253 K CA 1.485 57.773 56.287 0.001 0.000 0.928 253 K CB -0.067 32.435 32.500 0.004 0.000 0.713 253 K HN 0.150 nan 8.250 nan 0.000 0.442 254 K N 0.752 121.150 120.400 -0.003 0.000 1.991 254 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 254 K C 2.126 178.722 176.600 -0.006 0.000 1.049 254 K CA 1.672 57.955 56.287 -0.007 0.000 0.932 254 K CB -0.384 32.111 32.500 -0.008 0.000 0.717 254 K HN -0.053 nan 8.250 nan 0.000 0.441 255 V N 1.523 121.434 119.914 -0.005 0.000 2.453 255 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 255 V C 2.368 178.460 176.094 -0.003 0.000 1.068 255 V CA 2.009 64.307 62.300 -0.004 0.000 1.070 255 V CB -0.901 30.921 31.823 -0.002 0.000 0.664 255 V HN 0.379 nan 8.190 nan 0.000 0.461 256 A N 1.058 123.877 122.820 -0.002 0.000 1.855 256 A HA -0.195 4.124 4.320 -0.000 0.000 0.215 256 A C 2.566 180.148 177.584 -0.003 0.000 1.191 256 A CA 2.121 54.157 52.037 -0.002 0.000 0.613 256 A CB -0.978 18.022 19.000 -0.000 0.000 0.829 256 A HN 0.699 nan 8.150 nan 0.000 0.442 257 S N -0.168 115.530 115.700 -0.004 0.000 2.440 257 S HA -0.189 4.281 4.470 -0.000 0.000 0.240 257 S C 1.593 176.189 174.600 -0.007 0.000 1.014 257 S CA 1.734 59.930 58.200 -0.006 0.000 0.980 257 S CB -0.655 62.540 63.200 -0.009 0.000 0.775 257 S HN 0.285 nan 8.310 nan 0.000 0.499 258 I N 1.091 121.657 120.570 -0.007 0.000 2.353 258 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 258 I C 2.282 178.396 176.117 -0.005 0.000 1.119 258 I CA 0.544 61.840 61.300 -0.007 0.000 1.417 258 I CB -0.595 37.401 38.000 -0.007 0.000 1.078 258 I HN 0.258 nan 8.210 nan 0.000 0.421 259 L N -0.486 120.735 121.223 -0.003 0.000 1.976 259 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 259 L C 2.516 179.384 176.870 -0.002 0.000 1.071 259 L CA 1.669 56.507 54.840 -0.002 0.000 0.746 259 L CB -1.677 40.381 42.059 -0.001 0.000 0.890 259 L HN 0.244 nan 8.230 nan 0.000 0.432 260 L N 0.373 121.595 121.223 -0.002 0.000 2.021 260 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 260 L C 2.552 179.420 176.870 -0.003 0.000 1.074 260 L CA 2.301 57.139 54.840 -0.002 0.000 0.760 260 L CB -0.881 41.177 42.059 -0.002 0.000 0.889 260 L HN 0.233 nan 8.230 nan 0.000 0.433 261 A N -0.714 122.103 122.820 -0.005 0.000 1.877 261 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 261 A C 2.265 179.846 177.584 -0.005 0.000 1.186 261 A CA 1.893 53.927 52.037 -0.006 0.000 0.620 261 A CB -0.956 18.039 19.000 -0.008 0.000 0.822 261 A HN 0.515 nan 8.150 nan 0.000 0.443 262 L N -0.471 120.750 121.223 -0.004 0.000 2.187 262 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 262 L C 2.698 179.567 176.870 -0.002 0.000 1.100 262 L CA 1.565 56.403 54.840 -0.003 0.000 0.765 262 L CB -0.770 41.287 42.059 -0.003 0.000 0.904 262 L HN 0.386 nan 8.230 nan 0.000 0.437 263 T N -0.864 113.689 114.554 -0.002 0.000 2.639 263 T HA -0.212 4.138 4.350 -0.000 0.000 0.261 263 T C 1.778 176.477 174.700 -0.001 0.000 1.053 263 T CA 1.302 63.402 62.100 -0.001 0.000 1.158 263 T CB -0.196 68.672 68.868 -0.001 0.000 0.863 263 T HN 0.348 nan 8.240 nan 0.000 0.413 264 Q N 0.609 120.408 119.800 -0.001 0.000 2.368 264 Q HA 0.075 4.415 4.340 -0.000 0.000 0.210 264 Q C 1.974 177.972 176.000 -0.002 0.000 0.982 264 Q CA 0.888 56.690 55.803 -0.001 0.000 0.884 264 Q CB -0.330 28.407 28.738 -0.002 0.000 0.933 264 Q HN 0.480 nan 8.270 nan 0.000 0.460 265 M N -0.157 119.441 119.600 -0.003 0.000 2.561 265 M HA -0.039 4.441 4.480 -0.000 0.000 0.238 265 M C 0.330 176.628 176.300 -0.002 0.000 1.131 265 M CA 0.747 56.045 55.300 -0.003 0.000 1.046 265 M CB 0.385 32.983 32.600 -0.004 0.000 1.532 265 M HN 0.027 nan 8.290 nan 0.000 0.497 266 D N -0.013 120.386 120.400 -0.002 0.000 2.137 266 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 266 D C 1.842 178.142 176.300 -0.001 0.000 0.970 266 D CA 0.983 54.983 54.000 -0.001 0.000 0.837 266 D CB 0.232 41.031 40.800 -0.001 0.000 0.981 266 D HN 0.254 nan 8.370 nan 0.000 0.475 267 Q N 0.609 120.409 119.800 -0.001 0.000 2.224 267 Q HA -0.107 4.233 4.340 -0.000 0.000 0.213 267 Q C 0.070 176.070 176.000 -0.001 0.000 0.998 267 Q CA 1.338 57.141 55.803 -0.000 0.000 0.895 267 Q CB -0.262 28.476 28.738 -0.000 0.000 0.926 267 Q HN 0.491 nan 8.270 nan 0.000 0.417 268 D N 0.000 120.399 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683