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 3mqg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MATIHPTAIV DEGARIGAHS RIWHWVHICG GAEIGEGCSL GQNVFVGNRV DATA SEQUENCE RIGNRVKIQN NVSVYDNVFL EDDVFCGPSM VFTNVYNPRA AIERKSEYRD DATA SEQUENCE TIVRQGATLG ANCTVVCGAT IGRYAFVGAG AVVNKDVPDF ALVVGVPARQ DATA SEQUENCE IGWMSRHGEQ LDLPLRGNAE ATCPHTGERY ILTDGVCRLA 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 A N 1.964 124.706 122.820 -0.129 0.000 2.561 2 A HA 0.467 4.785 4.320 -0.003 0.000 0.234 2 A C 0.547 178.051 177.584 -0.133 0.000 1.055 2 A CA 0.868 52.834 52.037 -0.119 0.000 0.756 2 A CB -0.429 18.509 19.000 -0.105 0.000 0.986 2 A HN 0.930 nan 8.150 nan 0.000 0.505 3 T N 0.794 115.252 114.554 -0.159 0.000 2.743 3 T HA 0.621 4.970 4.350 -0.003 0.000 0.293 3 T C -0.259 174.287 174.700 -0.257 0.000 0.945 3 T CA -0.306 61.672 62.100 -0.204 0.000 1.030 3 T CB 0.154 68.885 68.868 -0.229 0.000 0.912 3 T HN 0.376 nan 8.240 nan 0.000 0.483 4 I N 3.619 124.052 120.570 -0.228 0.000 2.389 4 I HA 0.252 4.420 4.170 -0.003 0.000 0.288 4 I C 0.741 176.716 176.117 -0.237 0.000 0.999 4 I CA -1.108 60.066 61.300 -0.209 0.000 1.129 4 I CB 1.323 39.240 38.000 -0.139 0.000 1.288 4 I HN 0.709 nan 8.210 nan 0.000 0.444 5 H N 8.230 127.097 119.070 -0.338 0.000 2.897 5 H HA 0.068 4.623 4.556 -0.003 0.000 0.347 5 H C -1.744 173.427 175.328 -0.262 0.000 1.068 5 H CA -0.763 55.063 56.048 -0.370 0.000 1.426 5 H CB 1.628 31.090 29.762 -0.501 0.000 1.410 5 H HN 0.350 nan 8.280 nan 0.000 0.597 6 P HA -0.121 nan 4.420 nan 0.000 0.221 6 P C 1.224 178.462 177.300 -0.102 0.000 1.145 6 P CA 1.677 64.592 63.100 -0.309 0.000 0.795 6 P CB 0.020 31.519 31.700 -0.335 0.000 0.775 7 T N -4.276 110.299 114.554 0.034 0.000 3.100 7 T HA 0.351 4.699 4.350 -0.003 0.000 0.253 7 T C 0.925 175.667 174.700 0.069 0.000 1.118 7 T CA -0.080 62.040 62.100 0.033 0.000 1.058 7 T CB -0.483 68.211 68.868 -0.290 0.000 0.953 7 T HN 0.017 nan 8.240 nan 0.000 0.515 8 A N 1.252 124.101 122.820 0.049 0.000 2.351 8 A HA 0.674 4.992 4.320 -0.003 0.000 0.257 8 A C -0.062 177.570 177.584 0.080 0.000 1.087 8 A CA -0.650 51.434 52.037 0.079 0.000 0.798 8 A CB 0.065 19.086 19.000 0.036 0.000 1.033 8 A HN 0.581 nan 8.150 nan 0.000 0.488 9 I N 2.093 122.737 120.570 0.124 0.000 2.420 9 I HA 0.262 4.430 4.170 -0.003 0.000 0.282 9 I C -0.972 175.245 176.117 0.166 0.000 1.019 9 I CA -0.484 60.887 61.300 0.118 0.000 1.130 9 I CB 1.770 39.819 38.000 0.083 0.000 1.262 9 I HN 0.250 nan 8.210 nan 0.000 0.454 10 V N 5.258 125.223 119.914 0.086 0.000 2.328 10 V HA 0.261 4.379 4.120 -0.003 0.000 0.278 10 V C -0.123 176.003 176.094 0.054 0.000 1.021 10 V CA -0.734 61.598 62.300 0.053 0.000 0.838 10 V CB 1.254 33.074 31.823 -0.005 0.000 0.999 10 V HN 0.553 nan 8.190 nan 0.000 0.447 11 D N 3.037 123.484 120.400 0.077 0.000 2.362 11 D HA 0.108 4.746 4.640 -0.003 0.000 0.242 11 D C 0.432 176.748 176.300 0.026 0.000 1.132 11 D CA -0.070 53.975 54.000 0.074 0.000 0.907 11 D CB 1.008 41.879 40.800 0.118 0.000 1.195 11 D HN 0.697 nan 8.370 nan 0.000 0.429 12 E N 0.005 120.220 120.200 0.024 0.000 2.452 12 E HA 0.183 4.531 4.350 -0.003 0.000 0.261 12 E C 0.850 177.452 176.600 0.003 0.000 0.987 12 E CA 0.529 56.934 56.400 0.008 0.000 0.926 12 E CB 0.153 29.859 29.700 0.010 0.000 0.934 12 E HN 0.619 nan 8.360 nan 0.000 0.452 13 G N 2.627 111.423 108.800 -0.007 0.000 2.284 13 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.216 13 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.216 13 G C 0.274 175.160 174.900 -0.022 0.000 1.009 13 G CA -0.054 45.039 45.100 -0.011 0.000 0.625 13 G HN 0.930 nan 8.290 nan 0.000 0.501 14 A N 0.561 123.363 122.820 -0.030 0.000 2.445 14 A HA 0.707 5.025 4.320 -0.003 0.000 0.242 14 A C 0.564 178.121 177.584 -0.045 0.000 1.075 14 A CA 0.462 52.470 52.037 -0.048 0.000 0.777 14 A CB 0.221 19.183 19.000 -0.063 0.000 1.013 14 A HN 0.528 nan 8.150 nan 0.000 0.493 15 R N 1.060 121.531 120.500 -0.048 0.000 2.343 15 R HA 0.591 4.929 4.340 -0.003 0.000 0.320 15 R C -1.273 174.996 176.300 -0.052 0.000 0.956 15 R CA -0.088 55.986 56.100 -0.044 0.000 0.836 15 R CB 1.394 31.674 30.300 -0.034 0.000 1.151 15 R HN 0.685 nan 8.270 nan 0.000 0.450 16 I N 1.950 122.488 120.570 -0.054 0.000 2.447 16 I HA 0.334 4.503 4.170 -0.003 0.000 0.287 16 I C 0.748 176.832 176.117 -0.056 0.000 1.023 16 I CA -0.838 60.427 61.300 -0.058 0.000 1.083 16 I CB 2.163 40.122 38.000 -0.068 0.000 1.245 16 I HN 0.653 nan 8.210 nan 0.000 0.434 17 G N 3.811 112.584 108.800 -0.045 0.000 2.634 17 G HA2 0.500 4.459 3.960 -0.003 0.000 0.255 17 G HA3 0.500 4.459 3.960 -0.003 0.000 0.255 17 G C 0.210 175.069 174.900 -0.067 0.000 1.205 17 G CA -0.365 44.709 45.100 -0.044 0.000 0.884 17 G HN 0.808 nan 8.290 nan 0.000 0.549 18 A N -0.024 122.731 122.820 -0.107 0.000 2.555 18 A HA 0.377 4.695 4.320 -0.003 0.000 0.233 18 A C 1.028 178.504 177.584 -0.179 0.000 1.060 18 A CA 0.836 52.718 52.037 -0.258 0.000 0.759 18 A CB -0.244 18.503 19.000 -0.422 0.000 0.995 18 A HN 1.335 nan 8.150 nan 0.000 0.506 19 H N -0.541 118.509 119.070 -0.033 0.000 3.428 19 H HA -0.137 4.417 4.556 -0.003 0.000 0.204 19 H C 0.454 175.763 175.328 -0.032 0.000 1.078 19 H CA 0.799 56.830 56.048 -0.027 0.000 1.183 19 H CB -2.051 27.705 29.762 -0.010 0.000 1.132 19 H HN 0.603 nan 8.280 nan 0.000 0.323 20 S N 0.595 116.311 115.700 0.027 0.000 2.603 20 S HA 0.563 5.031 4.470 -0.003 0.000 0.268 20 S C 0.854 175.414 174.600 -0.066 0.000 1.317 20 S CA -0.543 57.654 58.200 -0.006 0.000 1.012 20 S CB 1.578 64.761 63.200 -0.029 0.000 0.926 20 S HN 0.237 nan 8.310 nan 0.000 0.539 21 R N 1.228 121.676 120.500 -0.087 0.000 2.532 21 R HA 0.494 4.832 4.340 -0.003 0.000 0.297 21 R C -1.378 174.753 176.300 -0.280 0.000 0.984 21 R CA -0.596 55.354 56.100 -0.250 0.000 0.884 21 R CB 1.111 31.279 30.300 -0.220 0.000 1.182 21 R HN 0.359 nan 8.270 nan 0.000 0.442 22 I N 2.759 123.101 120.570 -0.380 0.000 2.382 22 I HA 0.306 4.474 4.170 -0.003 0.000 0.286 22 I C -0.196 175.732 176.117 -0.315 0.000 1.002 22 I CA -1.196 59.974 61.300 -0.217 0.000 1.135 22 I CB 0.690 38.610 38.000 -0.134 0.000 1.288 22 I HN 0.570 nan 8.210 nan 0.000 0.448 23 W N 3.924 125.211 121.300 -0.023 0.000 2.119 23 W HA 0.310 4.968 4.660 -0.003 0.000 0.530 23 W C 0.513 176.948 176.519 -0.141 0.000 1.988 23 W CA -0.214 57.093 57.345 -0.063 0.000 2.234 23 W CB -0.034 29.445 29.460 0.032 0.000 2.045 23 W HN 0.337 nan 8.180 nan 0.000 0.754 24 H N 0.451 119.473 119.070 -0.079 0.000 2.928 24 H HA -0.054 4.500 4.556 -0.003 0.000 0.338 24 H C -0.256 175.006 175.328 -0.109 0.000 1.047 24 H CA 0.061 55.790 56.048 -0.531 0.000 1.435 24 H CB -0.184 28.987 29.762 -0.985 0.000 1.428 24 H HN 0.292 nan 8.280 nan 0.000 0.590 25 W N 0.627 122.023 121.300 0.159 0.000 5.770 25 W HA -0.203 4.456 4.660 -0.003 0.000 0.389 25 W C -1.158 175.441 176.519 0.135 0.000 1.469 25 W CA 0.124 57.548 57.345 0.132 0.000 0.975 25 W CB -2.367 27.158 29.460 0.109 0.000 2.622 25 W HN 0.226 nan 8.180 nan 0.000 1.500 26 V N 0.500 120.573 119.914 0.266 0.000 2.567 26 V HA 0.305 4.423 4.120 -0.003 0.000 0.289 26 V C 0.694 176.935 176.094 0.245 0.000 1.049 26 V CA -0.292 62.137 62.300 0.216 0.000 0.969 26 V CB 1.884 33.785 31.823 0.131 0.000 0.995 26 V HN 0.177 nan 8.190 nan 0.000 0.471 27 H N 5.155 124.302 119.070 0.127 0.000 2.539 27 H HA 0.589 5.143 4.556 -0.004 0.000 0.332 27 H C -1.277 174.019 175.328 -0.054 0.000 1.031 27 H CA -0.900 55.206 56.048 0.097 0.000 1.206 27 H CB 1.345 31.238 29.762 0.218 0.000 1.446 27 H HN 0.539 nan 8.280 nan 0.000 0.496 28 I N 5.517 125.951 120.570 -0.226 0.000 2.406 28 I HA 0.159 4.327 4.170 -0.003 0.000 0.290 28 I C 0.168 176.030 176.117 -0.426 0.000 0.999 28 I CA -0.648 60.407 61.300 -0.408 0.000 1.124 28 I CB 1.375 39.254 38.000 -0.202 0.000 1.289 28 I HN 0.569 nan 8.210 nan 0.000 0.441 29 C N 3.752 122.724 119.300 -0.547 0.000 2.580 29 C HA 0.203 4.661 4.460 -0.003 0.000 0.371 29 C C 2.029 176.938 174.990 -0.136 0.000 1.308 29 C CA -0.228 58.623 59.018 -0.279 0.000 2.428 29 C CB 0.728 28.320 27.740 -0.246 0.000 2.529 29 C HN 1.031 nan 8.230 nan 0.000 0.657 30 G N 0.703 109.477 108.800 -0.043 0.000 2.509 30 G HA2 0.044 4.002 3.960 -0.003 0.000 0.218 30 G HA3 0.044 4.002 3.960 -0.003 0.000 0.218 30 G C 1.456 176.336 174.900 -0.033 0.000 1.124 30 G CA 0.896 45.981 45.100 -0.024 0.000 0.776 30 G HN 0.977 nan 8.290 nan 0.000 0.547 31 G N 0.156 108.933 108.800 -0.040 0.000 2.880 31 G HA2 0.391 4.349 3.960 -0.003 0.000 0.209 31 G HA3 0.391 4.349 3.960 -0.003 0.000 0.209 31 G C 0.866 175.736 174.900 -0.050 0.000 1.157 31 G CA 0.615 45.697 45.100 -0.030 0.000 0.779 31 G HN 0.638 nan 8.290 nan 0.000 0.539 32 A N 0.240 123.004 122.820 -0.093 0.000 2.483 32 A HA 0.485 4.804 4.320 -0.003 0.000 0.238 32 A C 0.069 177.606 177.584 -0.078 0.000 1.070 32 A CA 0.048 52.015 52.037 -0.117 0.000 0.770 32 A CB 0.305 19.196 19.000 -0.182 0.000 1.008 32 A HN 0.331 nan 8.150 nan 0.000 0.497 33 E N 1.426 121.587 120.200 -0.065 0.000 2.218 33 E HA 0.614 4.962 4.350 -0.003 0.000 0.263 33 E C -1.516 175.053 176.600 -0.052 0.000 0.879 33 E CA -0.383 55.991 56.400 -0.044 0.000 0.762 33 E CB 0.932 30.624 29.700 -0.014 0.000 1.166 33 E HN 0.588 nan 8.360 nan 0.000 0.415 34 I N 3.598 124.136 120.570 -0.053 0.000 2.498 34 I HA 0.435 4.603 4.170 -0.003 0.000 0.290 34 I C 0.733 176.830 176.117 -0.033 0.000 1.032 34 I CA -0.824 60.445 61.300 -0.052 0.000 1.073 34 I CB 2.037 39.997 38.000 -0.068 0.000 1.251 34 I HN 0.658 nan 8.210 nan 0.000 0.426 35 G N 4.306 113.094 108.800 -0.020 0.000 2.504 35 G HA2 0.312 4.270 3.960 -0.003 0.000 0.257 35 G HA3 0.312 4.270 3.960 -0.003 0.000 0.257 35 G C -0.324 174.578 174.900 0.003 0.000 1.451 35 G CA -0.421 44.675 45.100 -0.006 0.000 1.059 35 G HN 0.615 nan 8.290 nan 0.000 0.550 36 E N -0.582 119.633 120.200 0.025 0.000 2.301 36 E HA 0.413 4.761 4.350 -0.003 0.000 0.275 36 E C 0.776 177.419 176.600 0.072 0.000 1.030 36 E CA 0.426 56.861 56.400 0.058 0.000 0.852 36 E CB 1.139 30.898 29.700 0.099 0.000 1.060 36 E HN 0.885 nan 8.360 nan 0.000 0.401 37 G N 1.978 110.839 108.800 0.101 0.000 2.153 37 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.252 37 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.252 37 G C 0.290 175.224 174.900 0.058 0.000 0.994 37 G CA -0.006 45.149 45.100 0.092 0.000 0.698 37 G HN 0.550 nan 8.290 nan 0.000 0.521 38 C N -0.181 119.141 119.300 0.037 0.000 2.580 38 C HA 0.785 5.243 4.460 -0.003 0.000 0.371 38 C C 1.146 176.158 174.990 0.037 0.000 1.308 38 C CA 0.422 59.453 59.018 0.021 0.000 2.428 38 C CB 1.504 29.242 27.740 -0.005 0.000 2.529 38 C HN 0.717 nan 8.230 nan 0.000 0.657 39 S N 0.674 116.401 115.700 0.045 0.000 2.594 39 S HA 0.726 5.194 4.470 -0.003 0.000 0.296 39 S C -1.443 173.215 174.600 0.097 0.000 1.124 39 S CA -0.456 57.814 58.200 0.116 0.000 1.011 39 S CB 0.339 63.633 63.200 0.156 0.000 1.016 39 S HN 0.489 nan 8.310 nan 0.000 0.485 40 L N 4.621 125.937 121.223 0.156 0.000 2.316 40 L HA 0.633 4.971 4.340 -0.003 0.000 0.280 40 L C 0.945 177.968 176.870 0.255 0.000 1.006 40 L CA 0.007 54.918 54.840 0.119 0.000 0.836 40 L CB 1.346 43.433 42.059 0.047 0.000 1.221 40 L HN 0.807 nan 8.230 nan 0.000 0.418 41 G N 1.506 110.400 108.800 0.157 0.000 2.535 41 G HA2 0.216 4.174 3.960 -0.003 0.000 0.282 41 G HA3 0.216 4.174 3.960 -0.003 0.000 0.282 41 G C -0.404 174.596 174.900 0.167 0.000 1.350 41 G CA -0.492 44.690 45.100 0.137 0.000 1.039 41 G HN 0.583 nan 8.290 nan 0.000 0.509 42 Q N -0.482 119.396 119.800 0.130 0.000 2.286 42 Q HA -0.028 4.310 4.340 -0.003 0.000 0.290 42 Q C 0.794 176.906 176.000 0.186 0.000 1.049 42 Q CA 0.956 56.873 55.803 0.191 0.000 0.923 42 Q CB -0.016 28.803 28.738 0.135 0.000 1.183 42 Q HN 0.729 nan 8.270 nan 0.000 0.383 43 N N 1.587 120.439 118.700 0.254 0.000 2.800 43 N HA -0.189 4.549 4.740 -0.003 0.000 0.250 43 N C -1.263 174.346 175.510 0.164 0.000 1.078 43 N CA 0.795 53.975 53.050 0.217 0.000 0.804 43 N CB -1.187 37.397 38.487 0.161 0.000 1.135 43 N HN 0.318 nan 8.380 nan 0.000 0.565 44 V N 0.823 120.824 119.914 0.145 0.000 2.999 44 V HA 0.242 4.360 4.120 -0.003 0.000 0.307 44 V C 0.522 176.704 176.094 0.146 0.000 1.084 44 V CA 0.708 63.069 62.300 0.102 0.000 1.155 44 V CB 0.338 32.194 31.823 0.055 0.000 0.975 44 V HN 0.276 nan 8.190 nan 0.000 0.490 45 F N 4.341 124.251 119.950 -0.067 0.000 2.540 45 F HA 0.739 5.265 4.527 -0.003 0.000 0.317 45 F C -0.710 174.969 175.800 -0.201 0.000 1.104 45 F CA -0.629 57.301 58.000 -0.117 0.000 0.913 45 F CB 1.823 40.736 39.000 -0.144 0.000 1.170 45 F HN 0.205 nan 8.300 nan 0.000 0.450 46 V N 5.492 124.680 119.914 -1.210 0.000 2.577 46 V HA 0.646 4.764 4.120 -0.003 0.000 0.303 46 V C 0.392 175.721 176.094 -1.275 0.000 1.042 46 V CA -0.500 61.215 62.300 -0.974 0.000 0.872 46 V CB 1.188 32.701 31.823 -0.517 0.000 0.998 46 V HN 1.069 nan 8.190 nan 0.000 0.423 47 G N 2.415 110.700 108.800 -0.858 0.000 2.563 47 G HA2 0.190 4.148 3.960 -0.003 0.000 0.283 47 G HA3 0.190 4.148 3.960 -0.003 0.000 0.283 47 G C 0.679 175.418 174.900 -0.267 0.000 1.309 47 G CA -0.342 44.502 45.100 -0.427 0.000 1.022 47 G HN 0.618 nan 8.290 nan 0.000 0.501 48 N N -0.541 118.100 118.700 -0.098 0.000 2.135 48 N HA -0.066 4.672 4.740 -0.003 0.000 0.186 48 N C 1.400 176.881 175.510 -0.048 0.000 1.027 48 N CA 0.530 53.544 53.050 -0.060 0.000 0.849 48 N CB 0.029 38.523 38.487 0.013 0.000 1.002 48 N HN 0.367 nan 8.380 nan 0.000 0.425 49 R N 1.554 122.041 120.500 -0.021 0.000 4.138 49 R HA 0.265 4.603 4.340 -0.003 0.000 0.206 49 R C -1.321 174.890 176.300 -0.148 0.000 1.667 49 R CA 0.006 56.107 56.100 0.002 0.000 1.481 49 R CB -0.292 30.059 30.300 0.085 0.000 1.388 49 R HN -0.141 nan 8.270 nan 0.000 0.776 50 V N 2.919 122.738 119.914 -0.159 0.000 2.686 50 V HA 0.446 4.564 4.120 -0.003 0.000 0.306 50 V C -0.544 175.477 176.094 -0.122 0.000 1.065 50 V CA -0.913 61.205 62.300 -0.302 0.000 0.894 50 V CB 2.270 33.907 31.823 -0.310 0.000 1.004 50 V HN 0.535 nan 8.190 nan 0.000 0.424 51 R N 4.590 125.060 120.500 -0.051 0.000 2.513 51 R HA 0.764 5.102 4.340 -0.003 0.000 0.301 51 R C -1.347 174.955 176.300 0.003 0.000 0.968 51 R CA -0.509 55.633 56.100 0.069 0.000 0.872 51 R CB 2.381 32.825 30.300 0.240 0.000 1.177 51 R HN 0.597 nan 8.270 nan 0.000 0.444 52 I N 1.824 122.374 120.570 -0.034 0.000 2.436 52 I HA 0.356 4.524 4.170 -0.003 0.000 0.289 52 I C 0.911 177.017 176.117 -0.019 0.000 1.010 52 I CA -0.580 60.692 61.300 -0.048 0.000 1.098 52 I CB 2.138 40.088 38.000 -0.084 0.000 1.266 52 I HN 0.735 nan 8.210 nan 0.000 0.434 53 G N 5.121 113.916 108.800 -0.008 0.000 2.468 53 G HA2 0.124 4.082 3.960 -0.003 0.000 0.264 53 G HA3 0.124 4.082 3.960 -0.003 0.000 0.264 53 G C -0.042 174.859 174.900 0.002 0.000 1.460 53 G CA -0.484 44.616 45.100 0.001 0.000 1.060 53 G HN 0.596 nan 8.290 nan 0.000 0.543 54 N N 0.167 118.874 118.700 0.012 0.000 2.518 54 N HA 0.281 5.019 4.740 -0.003 0.000 0.283 54 N C 0.164 175.689 175.510 0.026 0.000 1.119 54 N CA -0.246 52.817 53.050 0.022 0.000 0.983 54 N CB 1.231 39.736 38.487 0.031 0.000 1.139 54 N HN 0.532 nan 8.380 nan 0.000 0.465 55 R N -1.224 119.295 120.500 0.031 0.000 3.531 55 R HA -0.127 4.212 4.340 -0.003 0.000 0.280 55 R C -0.804 175.516 176.300 0.033 0.000 1.130 55 R CA 0.152 56.276 56.100 0.040 0.000 0.757 55 R CB -2.054 28.276 30.300 0.050 0.000 1.218 55 R HN 0.271 nan 8.270 nan 0.000 0.454 56 V N 1.420 121.340 119.914 0.010 0.000 2.498 56 V HA 0.151 4.269 4.120 -0.003 0.000 0.279 56 V C 0.837 176.905 176.094 -0.044 0.000 1.048 56 V CA 0.024 62.316 62.300 -0.014 0.000 0.967 56 V CB 1.531 33.337 31.823 -0.027 0.000 0.988 56 V HN 0.103 nan 8.190 nan 0.000 0.473 57 K N 5.842 126.176 120.400 -0.110 0.000 2.293 57 K HA 0.590 4.908 4.320 -0.003 0.000 0.267 57 K C -0.984 175.386 176.600 -0.383 0.000 1.010 57 K CA -0.326 55.822 56.287 -0.232 0.000 0.875 57 K CB 1.479 33.791 32.500 -0.315 0.000 1.106 57 K HN 0.546 nan 8.250 nan 0.000 0.450 58 I N 4.062 124.493 120.570 -0.232 0.000 2.382 58 I HA 0.117 4.285 4.170 -0.003 0.000 0.285 58 I C 0.352 176.369 176.117 -0.166 0.000 1.007 58 I CA -0.831 60.355 61.300 -0.189 0.000 1.142 58 I CB 1.345 39.297 38.000 -0.080 0.000 1.289 58 I HN 0.389 nan 8.210 nan 0.000 0.453 59 Q N 3.534 123.200 119.800 -0.222 0.000 2.397 59 Q HA 0.260 4.598 4.340 -0.003 0.000 0.193 59 Q C -0.172 175.790 176.000 -0.063 0.000 1.083 59 Q CA -0.453 55.264 55.803 -0.143 0.000 1.108 59 Q CB 0.409 29.067 28.738 -0.133 0.000 1.172 59 Q HN 0.417 nan 8.270 nan 0.000 0.617 60 N N 2.046 120.721 118.700 -0.042 0.000 2.407 60 N HA -0.039 4.699 4.740 -0.003 0.000 0.250 60 N C -0.081 175.430 175.510 0.001 0.000 1.236 60 N CA 0.344 53.390 53.050 -0.007 0.000 0.879 60 N CB 0.052 38.531 38.487 -0.013 0.000 1.088 60 N HN 0.431 nan 8.380 nan 0.000 0.450 61 N N -1.579 117.137 118.700 0.028 0.000 2.829 61 N HA -0.158 4.580 4.740 -0.003 0.000 0.250 61 N C -1.257 174.261 175.510 0.012 0.000 1.090 61 N CA 0.384 53.449 53.050 0.025 0.000 0.781 61 N CB -1.474 37.020 38.487 0.011 0.000 1.124 61 N HN 0.210 nan 8.380 nan 0.000 0.559 62 V N 0.843 120.765 119.914 0.013 0.000 2.407 62 V HA 0.358 4.476 4.120 -0.003 0.000 0.278 62 V C 0.573 176.683 176.094 0.027 0.000 1.037 62 V CA -0.367 61.941 62.300 0.013 0.000 0.900 62 V CB 1.903 33.733 31.823 0.011 0.000 0.983 62 V HN 0.163 nan 8.190 nan 0.000 0.459 63 S N 4.016 119.712 115.700 -0.007 0.000 2.448 63 S HA 0.385 4.853 4.470 -0.003 0.000 0.320 63 S C -0.153 174.312 174.600 -0.224 0.000 1.071 63 S CA -0.466 57.635 58.200 -0.166 0.000 1.113 63 S CB 1.278 64.187 63.200 -0.486 0.000 0.972 63 S HN 0.466 nan 8.310 nan 0.000 0.465 64 V N 5.561 125.355 119.914 -0.200 0.000 2.299 64 V HA 0.238 4.356 4.120 -0.003 0.000 0.255 64 V C -0.500 175.404 176.094 -0.317 0.000 1.100 64 V CA -0.545 61.587 62.300 -0.279 0.000 0.938 64 V CB -1.220 30.410 31.823 -0.323 0.000 1.139 64 V HN 0.702 nan 8.190 nan 0.000 0.490 65 Y N 1.058 121.328 120.300 -0.050 0.000 2.281 65 Y HA 0.213 4.761 4.550 -0.003 0.000 0.337 65 Y C 1.185 176.953 175.900 -0.219 0.000 1.304 65 Y CA -0.660 57.425 58.100 -0.027 0.000 1.465 65 Y CB 0.251 38.680 38.460 -0.052 0.000 1.350 65 Y HN 0.509 nan 8.280 nan 0.000 0.575 66 D N 1.120 121.543 120.400 0.039 0.000 2.629 66 D HA -0.082 4.556 4.640 -0.003 0.000 0.228 66 D C 0.258 176.418 176.300 -0.232 0.000 1.127 66 D CA 1.091 55.036 54.000 -0.092 0.000 0.855 66 D CB -0.019 40.821 40.800 0.067 0.000 1.180 66 D HN 0.600 nan 8.370 nan 0.000 0.484 67 N N -0.786 117.727 118.700 -0.311 0.000 2.925 67 N HA -0.161 4.577 4.740 -0.003 0.000 0.244 67 N C -1.026 174.116 175.510 -0.614 0.000 1.000 67 N CA 0.477 53.332 53.050 -0.324 0.000 0.895 67 N CB -0.923 37.581 38.487 0.029 0.000 1.119 67 N HN 0.154 nan 8.380 nan 0.000 0.569 68 V N 1.007 120.415 119.914 -0.843 0.000 2.407 68 V HA 0.538 4.657 4.120 -0.003 0.000 0.278 68 V C -0.098 175.342 176.094 -1.090 0.000 1.037 68 V CA -0.220 61.604 62.300 -0.793 0.000 0.900 68 V CB 0.581 31.916 31.823 -0.813 0.000 0.983 68 V HN 0.088 nan 8.190 nan 0.000 0.459 69 F N 5.196 125.033 119.950 -0.188 0.000 2.460 69 F HA 0.614 5.139 4.527 -0.003 0.000 0.341 69 F C -0.148 175.575 175.800 -0.128 0.000 1.130 69 F CA -0.679 57.241 58.000 -0.134 0.000 0.962 69 F CB 1.438 40.391 39.000 -0.079 0.000 1.171 69 F HN 0.173 nan 8.300 nan 0.000 0.436 70 L N 3.773 124.993 121.223 -0.005 0.000 2.298 70 L HA 0.458 4.796 4.340 -0.003 0.000 0.284 70 L C 0.244 177.119 176.870 0.008 0.000 1.013 70 L CA -0.644 54.185 54.840 -0.018 0.000 0.824 70 L CB 1.387 43.407 42.059 -0.065 0.000 1.221 70 L HN 0.632 nan 8.230 nan 0.000 0.418 71 E N 1.353 121.557 120.200 0.007 0.000 2.605 71 E HA 0.088 4.436 4.350 -0.003 0.000 0.255 71 E C -0.756 175.834 176.600 -0.017 0.000 1.369 71 E CA -0.735 55.662 56.400 -0.005 0.000 1.017 71 E CB 0.720 30.408 29.700 -0.020 0.000 1.086 71 E HN 0.448 nan 8.360 nan 0.000 0.605 72 D N 1.037 121.428 120.400 -0.015 0.000 2.382 72 D HA 0.006 4.644 4.640 -0.003 0.000 0.240 72 D C -0.244 176.044 176.300 -0.019 0.000 1.146 72 D CA 0.489 54.487 54.000 -0.004 0.000 0.897 72 D CB 0.317 41.125 40.800 0.013 0.000 1.197 72 D HN 0.317 nan 8.370 nan 0.000 0.432 73 D N -0.869 119.535 120.400 0.007 0.000 3.076 73 D HA -0.155 4.483 4.640 -0.003 0.000 0.218 73 D C -0.403 175.902 176.300 0.008 0.000 1.156 73 D CA 0.412 54.426 54.000 0.025 0.000 0.921 73 D CB -1.331 39.493 40.800 0.041 0.000 1.113 73 D HN 0.080 nan 8.370 nan 0.000 0.418 74 V N 0.386 120.298 119.914 -0.003 0.000 2.732 74 V HA 0.366 4.484 4.120 -0.003 0.000 0.297 74 V C 0.349 176.483 176.094 0.066 0.000 1.060 74 V CA -0.312 61.995 62.300 0.011 0.000 1.038 74 V CB 1.221 33.044 31.823 0.000 0.000 1.003 74 V HN 0.128 nan 8.190 nan 0.000 0.481 75 F N 3.994 123.910 119.950 -0.057 0.000 2.427 75 F HA 0.489 5.014 4.527 -0.004 0.000 0.348 75 F C -0.086 175.674 175.800 -0.067 0.000 1.125 75 F CA -0.493 57.473 58.000 -0.056 0.000 0.989 75 F CB 0.846 39.797 39.000 -0.082 0.000 1.165 75 F HN 0.414 nan 8.300 nan 0.000 0.442 76 C N 5.535 124.655 119.300 -0.299 0.000 2.239 76 C HA 0.644 5.102 4.460 -0.003 0.000 0.323 76 C C 1.014 175.857 174.990 -0.245 0.000 1.205 76 C CA -0.851 58.070 59.018 -0.161 0.000 1.584 76 C CB -0.334 27.364 27.740 -0.070 0.000 2.201 76 C HN 1.032 nan 8.230 nan 0.000 0.475 77 G N 3.795 112.592 108.800 -0.005 0.000 2.616 77 G HA2 0.450 4.408 3.960 -0.003 0.000 0.268 77 G HA3 0.450 4.408 3.960 -0.003 0.000 0.268 77 G C -2.771 172.124 174.900 -0.009 0.000 1.213 77 G CA -0.815 44.349 45.100 0.107 0.000 0.926 77 G HN 0.455 nan 8.290 nan 0.000 0.523 78 P HA 0.109 nan 4.420 nan 0.000 0.261 78 P C 0.320 177.606 177.300 -0.023 0.000 1.183 78 P CA 0.713 63.809 63.100 -0.008 0.000 0.761 78 P CB 0.833 32.541 31.700 0.012 0.000 0.785 79 S N -0.641 115.039 115.700 -0.033 0.000 3.476 79 S HA -0.224 4.244 4.470 -0.003 0.000 0.309 79 S C 0.516 175.079 174.600 -0.062 0.000 1.222 79 S CA 1.213 59.392 58.200 -0.035 0.000 0.922 79 S CB -2.035 61.151 63.200 -0.022 0.000 1.023 79 S HN 0.671 nan 8.310 nan 0.000 0.591 80 M N -0.323 119.217 119.600 -0.099 0.000 2.198 80 M HA 0.658 5.136 4.480 -0.003 0.000 0.315 80 M C -0.265 175.905 176.300 -0.217 0.000 1.134 80 M CA -0.156 55.041 55.300 -0.172 0.000 1.171 80 M CB 0.394 32.857 32.600 -0.227 0.000 1.413 80 M HN -0.029 nan 8.290 nan 0.000 0.467 81 V N 2.602 122.354 119.914 -0.269 0.000 2.525 81 V HA 0.545 4.663 4.120 -0.003 0.000 0.299 81 V C -0.917 175.035 176.094 -0.236 0.000 1.034 81 V CA -0.409 61.794 62.300 -0.161 0.000 0.863 81 V CB 1.099 32.895 31.823 -0.045 0.000 0.999 81 V HN 0.799 nan 8.190 nan 0.000 0.423 82 F N 2.257 122.257 119.950 0.082 0.000 2.408 82 F HA 0.822 5.347 4.527 -0.003 0.000 0.325 82 F C 0.830 176.733 175.800 0.172 0.000 1.082 82 F CA -0.329 57.732 58.000 0.101 0.000 1.032 82 F CB 2.104 41.155 39.000 0.085 0.000 1.259 82 F HN 0.580 nan 8.300 nan 0.000 0.503 83 T N -1.959 112.776 114.554 0.302 0.000 2.864 83 T HA 0.430 4.778 4.350 -0.003 0.000 0.299 83 T C -0.459 174.247 174.700 0.009 0.000 1.166 83 T CA -0.770 61.381 62.100 0.086 0.000 1.007 83 T CB 1.919 70.806 68.868 0.031 0.000 1.219 83 T HN 0.595 nan 8.240 nan 0.000 0.506 84 N N -0.891 117.713 118.700 -0.161 0.000 2.067 84 N HA 0.193 4.931 4.740 -0.003 0.000 0.227 84 N C -0.725 174.720 175.510 -0.108 0.000 1.348 84 N CA -0.180 52.730 53.050 -0.233 0.000 0.879 84 N CB 0.542 38.653 38.487 -0.626 0.000 1.109 84 N HN 0.470 nan 8.380 nan 0.000 0.501 85 V N 2.104 121.994 119.914 -0.040 0.000 2.417 85 V HA 0.261 4.379 4.120 -0.003 0.000 0.291 85 V C 0.348 176.514 176.094 0.120 0.000 1.024 85 V CA -0.829 61.537 62.300 0.111 0.000 0.861 85 V CB 1.358 33.246 31.823 0.109 0.000 0.985 85 V HN 0.155 nan 8.190 nan 0.000 0.436 86 Y N 4.769 125.090 120.300 0.035 0.000 2.220 86 Y HA -0.065 4.484 4.550 -0.002 0.000 0.291 86 Y C 1.450 177.358 175.900 0.015 0.000 1.129 86 Y CA 1.768 59.883 58.100 0.025 0.000 1.161 86 Y CB 0.548 39.029 38.460 0.034 0.000 0.997 86 Y HN 0.785 nan 8.280 nan 0.000 0.522 87 N N 0.181 118.936 118.700 0.092 0.000 2.723 87 N HA 0.229 4.967 4.740 -0.003 0.000 0.290 87 N C -3.338 172.184 175.510 0.021 0.000 1.882 87 N CA -1.662 51.395 53.050 0.012 0.000 0.851 87 N CB 0.079 38.628 38.487 0.104 0.000 1.234 87 N HN 0.080 nan 8.380 nan 0.000 0.491 88 P HA 0.257 nan 4.420 nan 0.000 0.271 88 P C -0.432 176.866 177.300 -0.004 0.000 1.216 88 P CA -0.110 62.992 63.100 0.003 0.000 0.776 88 P CB 1.066 32.752 31.700 -0.022 0.000 0.881 89 R N 1.411 121.913 120.500 0.004 0.000 2.574 89 R HA 0.438 4.776 4.340 -0.003 0.000 0.288 89 R C 0.887 177.186 176.300 -0.001 0.000 1.004 89 R CA -0.763 55.336 56.100 -0.001 0.000 0.895 89 R CB 1.887 32.190 30.300 0.005 0.000 1.191 89 R HN 0.489 nan 8.270 nan 0.000 0.444 90 A N 2.001 124.817 122.820 -0.006 0.000 1.972 90 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 90 A C 1.614 179.197 177.584 -0.002 0.000 1.169 90 A CA 2.057 54.091 52.037 -0.006 0.000 0.635 90 A CB -0.151 18.844 19.000 -0.009 0.000 0.810 90 A HN 0.705 nan 8.150 nan 0.000 0.446 91 A N -1.059 121.760 122.820 -0.001 0.000 2.208 91 A HA 0.406 4.724 4.320 -0.003 0.000 0.209 91 A C 0.692 178.277 177.584 0.001 0.000 1.161 91 A CA 0.304 52.341 52.037 -0.000 0.000 0.782 91 A CB -0.257 18.743 19.000 -0.001 0.000 0.816 91 A HN 0.419 nan 8.150 nan 0.000 0.477 92 I N 0.836 121.408 120.570 0.004 0.000 2.439 92 I HA 0.189 4.357 4.170 -0.003 0.000 0.283 92 I C -0.800 175.321 176.117 0.006 0.000 1.023 92 I CA -0.432 60.871 61.300 0.005 0.000 1.100 92 I CB 1.730 39.736 38.000 0.009 0.000 1.238 92 I HN 0.150 nan 8.210 nan 0.000 0.445 93 E N 5.995 126.194 120.200 -0.001 0.000 2.316 93 E HA 0.263 4.611 4.350 -0.003 0.000 0.275 93 E C 0.080 176.671 176.600 -0.015 0.000 1.029 93 E CA -0.179 56.218 56.400 -0.005 0.000 0.871 93 E CB 1.169 30.860 29.700 -0.015 0.000 1.022 93 E HN 0.451 nan 8.360 nan 0.000 0.418 94 R N 2.273 122.769 120.500 -0.006 0.000 2.659 94 R HA 0.063 4.401 4.340 -0.003 0.000 0.418 94 R C 0.841 177.056 176.300 -0.141 0.000 1.076 94 R CA -0.183 55.909 56.100 -0.014 0.000 1.093 94 R CB 0.399 30.735 30.300 0.060 0.000 1.400 94 R HN 0.317 nan 8.270 nan 0.000 0.583 95 K N 0.370 120.595 120.400 -0.292 0.000 2.074 95 K HA -0.130 4.188 4.320 -0.003 0.000 0.209 95 K C 1.554 177.733 176.600 -0.703 0.000 1.048 95 K CA 1.731 57.522 56.287 -0.827 0.000 0.926 95 K CB -0.354 31.859 32.500 -0.479 0.000 0.713 95 K HN 0.088 nan 8.250 nan 0.000 0.444 96 S N 1.394 116.907 115.700 -0.311 0.000 2.440 96 S HA -0.119 4.349 4.470 -0.003 0.000 0.238 96 S C 1.281 175.810 174.600 -0.119 0.000 1.010 96 S CA 1.105 59.197 58.200 -0.181 0.000 0.972 96 S CB -0.176 62.966 63.200 -0.097 0.000 0.774 96 S HN 0.451 nan 8.310 nan 0.000 0.501 97 E N -0.219 119.922 120.200 -0.097 0.000 2.548 97 E HA 0.195 4.543 4.350 -0.003 0.000 0.206 97 E C -0.891 175.792 176.600 0.138 0.000 1.005 97 E CA -0.488 55.924 56.400 0.020 0.000 0.951 97 E CB 0.277 30.000 29.700 0.039 0.000 1.035 97 E HN 0.395 nan 8.360 nan 0.000 0.470 98 Y N 1.779 122.099 120.300 0.033 0.000 2.702 98 Y HA 0.031 4.579 4.550 -0.004 0.000 0.336 98 Y C 0.917 176.847 175.900 0.050 0.000 1.235 98 Y CA -0.040 58.086 58.100 0.042 0.000 1.492 98 Y CB 0.217 38.703 38.460 0.042 0.000 1.308 98 Y HN -0.118 nan 8.280 nan 0.000 0.589 99 R N 2.016 122.644 120.500 0.212 0.000 2.589 99 R HA 0.298 4.636 4.340 -0.003 0.000 0.293 99 R C -0.979 175.400 176.300 0.131 0.000 0.963 99 R CA -1.101 55.081 56.100 0.137 0.000 0.905 99 R CB 1.337 31.694 30.300 0.095 0.000 1.144 99 R HN 0.542 nan 8.270 nan 0.000 0.459 100 D N 1.165 121.653 120.400 0.146 0.000 2.341 100 D HA 0.155 4.793 4.640 -0.003 0.000 0.245 100 D C -0.317 176.072 176.300 0.149 0.000 1.106 100 D CA 0.404 54.520 54.000 0.194 0.000 0.905 100 D CB 1.388 42.338 40.800 0.251 0.000 1.202 100 D HN 0.298 nan 8.370 nan 0.000 0.426 101 T N 1.732 116.366 114.554 0.133 0.000 2.809 101 T HA 0.522 4.870 4.350 -0.003 0.000 0.284 101 T C 0.218 175.005 174.700 0.146 0.000 0.992 101 T CA -0.491 61.682 62.100 0.121 0.000 0.957 101 T CB 0.536 69.472 68.868 0.113 0.000 0.942 101 T HN 0.139 nan 8.240 nan 0.000 0.439 102 I N 3.288 123.948 120.570 0.149 0.000 2.389 102 I HA 0.435 4.603 4.170 -0.003 0.000 0.288 102 I C -0.544 175.632 176.117 0.098 0.000 0.999 102 I CA -1.011 60.376 61.300 0.144 0.000 1.129 102 I CB 1.766 39.832 38.000 0.109 0.000 1.288 102 I HN 0.273 nan 8.210 nan 0.000 0.444 103 V N 6.729 126.693 119.914 0.084 0.000 2.357 103 V HA 0.455 4.573 4.120 -0.003 0.000 0.284 103 V C 0.330 176.432 176.094 0.014 0.000 1.018 103 V CA -0.854 61.483 62.300 0.061 0.000 0.841 103 V CB 1.207 33.089 31.823 0.097 0.000 0.991 103 V HN 0.612 nan 8.190 nan 0.000 0.437 104 R N 2.396 122.884 120.500 -0.019 0.000 2.577 104 R HA 0.303 4.641 4.340 -0.003 0.000 0.269 104 R C 0.288 176.507 176.300 -0.136 0.000 1.084 104 R CA -0.648 55.418 56.100 -0.058 0.000 1.163 104 R CB 0.557 30.824 30.300 -0.055 0.000 1.100 104 R HN 0.809 nan 8.270 nan 0.000 0.547 105 Q N 0.186 119.891 119.800 -0.158 0.000 2.304 105 Q HA 0.004 4.342 4.340 -0.003 0.000 0.315 105 Q C 0.598 176.235 176.000 -0.605 0.000 1.075 105 Q CA 1.560 57.215 55.803 -0.247 0.000 0.988 105 Q CB 0.126 28.770 28.738 -0.156 0.000 1.146 105 Q HN 0.836 nan 8.270 nan 0.000 0.383 106 G N 2.101 110.582 108.800 -0.532 0.000 2.205 106 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.261 106 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.261 106 G C 0.229 174.878 174.900 -0.418 0.000 0.980 106 G CA 0.100 44.748 45.100 -0.753 0.000 0.632 106 G HN 1.055 nan 8.290 nan 0.000 0.533 107 A N -0.072 122.572 122.820 -0.294 0.000 2.483 107 A HA 0.600 4.918 4.320 -0.003 0.000 0.238 107 A C 0.619 178.155 177.584 -0.080 0.000 1.070 107 A CA 1.490 53.446 52.037 -0.136 0.000 0.770 107 A CB 0.358 19.303 19.000 -0.092 0.000 1.008 107 A HN 0.805 nan 8.150 nan 0.000 0.497 108 T N 2.500 116.965 114.554 -0.148 0.000 2.792 108 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 108 T C -0.458 174.042 174.700 -0.333 0.000 0.990 108 T CA -0.136 61.799 62.100 -0.275 0.000 0.960 108 T CB 0.515 68.967 68.868 -0.693 0.000 0.939 108 T HN 0.435 nan 8.240 nan 0.000 0.439 109 L N 3.238 124.368 121.223 -0.156 0.000 2.295 109 L HA 0.525 4.863 4.340 -0.003 0.000 0.281 109 L C 1.189 177.985 176.870 -0.123 0.000 1.018 109 L CA -0.960 53.792 54.840 -0.147 0.000 0.841 109 L CB 1.008 42.995 42.059 -0.119 0.000 1.218 109 L HN 0.725 nan 8.230 nan 0.000 0.424 110 G N 2.117 110.820 108.800 -0.162 0.000 2.614 110 G HA2 0.366 4.324 3.960 -0.003 0.000 0.239 110 G HA3 0.366 4.324 3.960 -0.003 0.000 0.239 110 G C 0.387 175.274 174.900 -0.022 0.000 1.240 110 G CA -0.243 44.814 45.100 -0.072 0.000 0.842 110 G HN 0.791 nan 8.290 nan 0.000 0.584 111 A N 1.173 124.006 122.820 0.022 0.000 2.580 111 A HA 0.248 4.566 4.320 -0.003 0.000 0.244 111 A C 1.375 178.951 177.584 -0.013 0.000 1.045 111 A CA 0.895 52.941 52.037 0.015 0.000 0.761 111 A CB -0.305 18.714 19.000 0.032 0.000 0.962 111 A HN 1.492 nan 8.150 nan 0.000 0.512 112 N N -0.994 117.685 118.700 -0.035 0.000 2.800 112 N HA -0.195 4.543 4.740 -0.003 0.000 0.250 112 N C 0.217 175.696 175.510 -0.052 0.000 1.078 112 N CA 1.200 54.225 53.050 -0.041 0.000 0.804 112 N CB -2.239 36.234 38.487 -0.023 0.000 1.135 112 N HN 1.330 nan 8.380 nan 0.000 0.565 113 C N -1.597 117.660 119.300 -0.071 0.000 2.563 113 C HA 0.794 5.252 4.460 -0.003 0.000 0.358 113 C C 0.830 175.749 174.990 -0.119 0.000 1.336 113 C CA -0.289 58.680 59.018 -0.082 0.000 2.454 113 C CB 0.881 28.570 27.740 -0.084 0.000 2.448 113 C HN 0.450 nan 8.230 nan 0.000 0.670 114 T N 1.161 115.655 114.554 -0.100 0.000 2.916 114 T HA 0.579 4.927 4.350 -0.003 0.000 0.298 114 T C -0.953 173.699 174.700 -0.080 0.000 1.031 114 T CA -0.362 61.678 62.100 -0.100 0.000 0.993 114 T CB 1.577 70.411 68.868 -0.056 0.000 1.045 114 T HN 0.740 nan 8.240 nan 0.000 0.454 115 V N 3.085 122.955 119.914 -0.073 0.000 2.407 115 V HA 0.351 4.469 4.120 -0.003 0.000 0.291 115 V C 0.147 176.279 176.094 0.065 0.000 1.018 115 V CA -0.859 61.444 62.300 0.005 0.000 0.842 115 V CB 1.672 33.516 31.823 0.035 0.000 0.996 115 V HN 0.780 nan 8.190 nan 0.000 0.426 116 V N 4.620 124.573 119.914 0.064 0.000 2.585 116 V HA 0.049 4.167 4.120 -0.003 0.000 0.296 116 V C 0.929 177.114 176.094 0.151 0.000 1.035 116 V CA -0.416 61.939 62.300 0.091 0.000 1.084 116 V CB 0.784 32.655 31.823 0.080 0.000 0.953 116 V HN 1.155 nan 8.190 nan 0.000 0.483 117 C N 3.711 123.112 119.300 0.169 0.000 2.665 117 C HA 0.599 5.057 4.460 -0.003 0.000 0.416 117 C C 1.603 176.696 174.990 0.172 0.000 1.305 117 C CA 0.143 59.260 59.018 0.165 0.000 1.903 117 C CB -0.638 27.183 27.740 0.134 0.000 2.704 117 C HN 1.619 nan 8.230 nan 0.000 0.629 118 G N 1.293 110.166 108.800 0.122 0.000 2.259 118 G HA2 0.183 4.141 3.960 -0.003 0.000 0.217 118 G HA3 0.183 4.141 3.960 -0.003 0.000 0.217 118 G C 0.300 175.250 174.900 0.083 0.000 1.001 118 G CA 0.189 45.337 45.100 0.081 0.000 0.627 118 G HN 2.002 nan 8.290 nan 0.000 0.501 119 A N 0.312 123.194 122.820 0.102 0.000 2.351 119 A HA 0.700 5.018 4.320 -0.003 0.000 0.257 119 A C 0.420 178.058 177.584 0.090 0.000 1.087 119 A CA 1.162 53.252 52.037 0.090 0.000 0.798 119 A CB 0.534 19.590 19.000 0.093 0.000 1.033 119 A HN 0.717 nan 8.150 nan 0.000 0.488 120 T N 2.243 116.842 114.554 0.074 0.000 2.797 120 T HA 0.514 4.862 4.350 -0.003 0.000 0.279 120 T C -0.243 174.495 174.700 0.062 0.000 0.991 120 T CA 0.047 62.189 62.100 0.069 0.000 0.979 120 T CB 0.481 69.382 68.868 0.055 0.000 0.943 120 T HN 0.420 nan 8.240 nan 0.000 0.444 121 I N 2.852 123.458 120.570 0.060 0.000 2.321 121 I HA 0.422 4.590 4.170 -0.003 0.000 0.291 121 I C 1.201 177.328 176.117 0.018 0.000 0.998 121 I CA -0.695 60.631 61.300 0.044 0.000 1.227 121 I CB 1.256 39.286 38.000 0.049 0.000 1.368 121 I HN 0.666 nan 8.210 nan 0.000 0.466 122 G N 5.477 114.286 108.800 0.015 0.000 2.599 122 G HA2 0.299 4.257 3.960 -0.003 0.000 0.264 122 G HA3 0.299 4.257 3.960 -0.003 0.000 0.264 122 G C -0.032 174.811 174.900 -0.096 0.000 1.200 122 G CA -0.684 44.409 45.100 -0.013 0.000 0.896 122 G HN 0.594 nan 8.290 nan 0.000 0.536 123 R N -0.374 120.032 120.500 -0.158 0.000 2.502 123 R HA 0.039 4.377 4.340 -0.003 0.000 0.292 123 R C -0.341 175.724 176.300 -0.390 0.000 0.998 123 R CA 0.294 56.227 56.100 -0.278 0.000 1.056 123 R CB -0.128 30.074 30.300 -0.163 0.000 0.939 123 R HN 0.646 nan 8.270 nan 0.000 0.411 124 Y N -1.415 118.747 120.300 -0.229 0.000 4.324 124 Y HA -0.350 4.198 4.550 -0.003 0.000 0.224 124 Y C 0.843 176.722 175.900 -0.035 0.000 1.113 124 Y CA 0.508 58.535 58.100 -0.123 0.000 1.887 124 Y CB -2.199 36.216 38.460 -0.075 0.000 1.602 124 Y HN 0.813 nan 8.280 nan 0.000 0.654 125 A N -0.040 122.789 122.820 0.016 0.000 2.455 125 A HA 0.442 4.760 4.320 -0.003 0.000 0.244 125 A C -0.347 177.341 177.584 0.174 0.000 1.099 125 A CA 0.566 52.673 52.037 0.117 0.000 0.786 125 A CB 0.239 19.273 19.000 0.057 0.000 1.051 125 A HN 0.506 nan 8.150 nan 0.000 0.508 126 F N 0.877 120.860 119.950 0.054 0.000 2.671 126 F HA 0.462 4.987 4.527 -0.004 0.000 0.332 126 F C -0.710 175.096 175.800 0.010 0.000 1.189 126 F CA -0.613 57.409 58.000 0.036 0.000 0.988 126 F CB 1.713 40.739 39.000 0.043 0.000 1.258 126 F HN 0.319 nan 8.300 nan 0.000 0.471 127 V N 5.850 125.764 119.914 0.001 0.000 2.385 127 V HA 0.432 4.550 4.120 -0.003 0.000 0.269 127 V C 0.862 177.020 176.094 0.105 0.000 1.043 127 V CA -0.422 61.907 62.300 0.048 0.000 0.906 127 V CB 0.874 32.673 31.823 -0.039 0.000 0.995 127 V HN 0.877 nan 8.190 nan 0.000 0.467 128 G N 3.755 112.677 108.800 0.203 0.000 2.614 128 G HA2 0.424 4.382 3.960 -0.003 0.000 0.239 128 G HA3 0.424 4.382 3.960 -0.003 0.000 0.239 128 G C 0.478 175.439 174.900 0.102 0.000 1.240 128 G CA 0.083 45.314 45.100 0.219 0.000 0.842 128 G HN 1.181 nan 8.290 nan 0.000 0.584 129 A N -0.051 122.831 122.820 0.103 0.000 2.584 129 A HA 0.479 4.797 4.320 -0.003 0.000 0.239 129 A C 1.790 179.387 177.584 0.022 0.000 1.043 129 A CA 1.397 53.462 52.037 0.046 0.000 0.756 129 A CB -0.487 18.541 19.000 0.047 0.000 0.963 129 A HN 2.674 nan 8.150 nan 0.000 0.511 130 G N 0.783 109.583 108.800 -0.000 0.000 2.184 130 G HA2 0.106 4.064 3.960 -0.003 0.000 0.264 130 G HA3 0.106 4.064 3.960 -0.003 0.000 0.264 130 G C 0.685 175.578 174.900 -0.011 0.000 0.975 130 G CA 0.746 45.841 45.100 -0.009 0.000 0.642 130 G HN 2.279 nan 8.290 nan 0.000 0.536 131 A N -0.612 122.204 122.820 -0.007 0.000 2.406 131 A HA 0.635 4.953 4.320 -0.003 0.000 0.243 131 A C 0.414 177.986 177.584 -0.020 0.000 1.082 131 A CA 0.593 52.625 52.037 -0.008 0.000 0.786 131 A CB 0.979 19.980 19.000 0.003 0.000 1.029 131 A HN 1.152 nan 8.150 nan 0.000 0.495 132 V N 2.872 122.776 119.914 -0.016 0.000 2.326 132 V HA 0.250 4.368 4.120 -0.003 0.000 0.281 132 V C -0.208 175.882 176.094 -0.007 0.000 1.015 132 V CA -0.457 61.833 62.300 -0.018 0.000 0.823 132 V CB 1.174 32.985 31.823 -0.019 0.000 1.009 132 V HN 0.606 nan 8.190 nan 0.000 0.436 133 V N 5.994 125.906 119.914 -0.004 0.000 2.432 133 V HA 0.309 4.427 4.120 -0.003 0.000 0.271 133 V C 0.764 176.878 176.094 0.033 0.000 1.046 133 V CA -0.188 62.120 62.300 0.014 0.000 0.945 133 V CB 1.385 33.217 31.823 0.015 0.000 0.992 133 V HN 1.058 nan 8.190 nan 0.000 0.471 134 N N 4.024 122.749 118.700 0.042 0.000 2.305 134 N HA 0.157 4.895 4.740 -0.003 0.000 0.248 134 N C -0.377 175.181 175.510 0.080 0.000 1.290 134 N CA -0.564 52.528 53.050 0.071 0.000 0.873 134 N CB 0.718 39.242 38.487 0.061 0.000 1.261 134 N HN 0.791 nan 8.380 nan 0.000 0.504 135 K N -1.060 119.377 120.400 0.062 0.000 2.555 135 K HA 0.407 4.725 4.320 -0.003 0.000 0.279 135 K C -1.584 175.048 176.600 0.053 0.000 0.986 135 K CA -0.720 55.601 56.287 0.057 0.000 0.880 135 K CB 0.952 33.479 32.500 0.046 0.000 1.474 135 K HN -0.340 nan 8.250 nan 0.000 0.433 136 D N 0.998 121.430 120.400 0.053 0.000 2.449 136 D HA 0.101 4.739 4.640 -0.003 0.000 0.236 136 D C -0.513 175.818 176.300 0.051 0.000 1.149 136 D CA 0.031 54.064 54.000 0.054 0.000 0.878 136 D CB 1.000 41.833 40.800 0.055 0.000 1.198 136 D HN 0.287 nan 8.370 nan 0.000 0.446 137 V N 4.493 124.438 119.914 0.052 0.000 2.357 137 V HA 0.258 4.376 4.120 -0.003 0.000 0.284 137 V C -2.005 174.134 176.094 0.076 0.000 1.018 137 V CA -1.631 60.698 62.300 0.049 0.000 0.841 137 V CB 1.532 33.379 31.823 0.040 0.000 0.991 137 V HN 0.420 nan 8.190 nan 0.000 0.437 138 P HA 0.088 nan 4.420 nan 0.000 0.269 138 P C -0.479 176.951 177.300 0.217 0.000 1.217 138 P CA -0.309 62.908 63.100 0.196 0.000 0.783 138 P CB 0.386 32.277 31.700 0.318 0.000 0.898 139 D N 1.597 122.119 120.400 0.204 0.000 2.533 139 D HA -0.050 4.589 4.640 -0.003 0.000 0.236 139 D C 0.672 177.169 176.300 0.328 0.000 1.137 139 D CA 0.689 54.730 54.000 0.067 0.000 0.867 139 D CB -0.430 40.402 40.800 0.054 0.000 1.170 139 D HN 0.405 nan 8.370 nan 0.000 0.474 140 F N -1.672 118.511 119.950 0.389 0.000 2.825 140 F HA -0.313 4.212 4.527 -0.003 0.000 0.358 140 F C 1.028 177.116 175.800 0.481 0.000 0.639 140 F CA 0.533 58.795 58.000 0.437 0.000 1.153 140 F CB -1.762 37.480 39.000 0.404 0.000 1.610 140 F HN 0.416 nan 8.300 nan 0.000 0.305 141 A N 0.986 124.059 122.820 0.421 0.000 2.440 141 A HA 0.512 4.830 4.320 -0.003 0.000 0.251 141 A C -0.238 177.377 177.584 0.052 0.000 1.089 141 A CA -0.210 51.848 52.037 0.036 0.000 0.779 141 A CB 0.546 19.474 19.000 -0.120 0.000 1.022 141 A HN 0.385 nan 8.150 nan 0.000 0.492 142 L N 4.736 125.924 121.223 -0.059 0.000 2.257 142 L HA 0.582 4.920 4.340 -0.003 0.000 0.290 142 L C -0.158 176.682 176.870 -0.050 0.000 1.044 142 L CA -0.158 54.685 54.840 0.006 0.000 0.810 142 L CB 1.079 43.107 42.059 -0.052 0.000 1.193 142 L HN 0.687 nan 8.230 nan 0.000 0.425 143 V N 4.589 124.515 119.914 0.020 0.000 2.680 143 V HA 0.963 5.081 4.120 -0.003 0.000 0.309 143 V C -0.543 175.565 176.094 0.024 0.000 1.052 143 V CA -0.370 61.925 62.300 -0.009 0.000 0.908 143 V CB 1.593 33.409 31.823 -0.011 0.000 1.001 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 V N 0.234 120.148 119.914 0.001 0.000 3.114 144 V HA 1.121 5.239 4.120 -0.003 0.000 0.308 144 V C 0.170 176.262 176.094 -0.003 0.000 1.168 144 V CA -0.020 62.286 62.300 0.009 0.000 1.015 144 V CB 1.055 32.880 31.823 0.004 0.000 1.050 144 V HN 2.770 nan 8.190 nan 0.000 0.433 145 G N 0.521 109.321 108.800 -0.000 0.000 2.541 145 G HA2 0.273 4.231 3.960 -0.003 0.000 0.686 145 G HA3 0.273 4.231 3.960 -0.003 0.000 0.686 145 G C -1.191 173.706 174.900 -0.006 0.000 1.286 145 G CA -0.285 44.812 45.100 -0.005 0.000 0.894 145 G HN 1.839 nan 8.290 nan 0.000 0.575 146 V N 3.097 123.007 119.914 -0.008 0.000 2.325 146 V HA 0.566 4.684 4.120 -0.003 0.000 0.280 146 V C -0.958 175.131 176.094 -0.008 0.000 1.016 146 V CA -0.653 61.641 62.300 -0.010 0.000 0.818 146 V CB 0.988 32.803 31.823 -0.012 0.000 1.019 146 V HN 0.907 nan 8.190 nan 0.000 0.434 147 P HA 0.500 nan 4.420 nan 0.000 0.274 147 P C -0.296 177.002 177.300 -0.003 0.000 1.256 147 P CA -0.361 62.736 63.100 -0.003 0.000 0.795 147 P CB 1.103 32.804 31.700 0.002 0.000 1.038 148 A N 2.141 124.960 122.820 -0.002 0.000 2.440 148 A HA 0.410 4.728 4.320 -0.003 0.000 0.251 148 A C 0.325 177.903 177.584 -0.009 0.000 1.089 148 A CA -0.228 51.807 52.037 -0.004 0.000 0.779 148 A CB -0.078 18.922 19.000 -0.000 0.000 1.022 148 A HN 0.437 nan 8.150 nan 0.000 0.492 149 R N 1.472 121.960 120.500 -0.019 0.000 2.744 149 R HA 0.341 4.679 4.340 -0.003 0.000 0.279 149 R C -0.687 175.578 176.300 -0.059 0.000 0.977 149 R CA -0.675 55.406 56.100 -0.033 0.000 0.906 149 R CB 1.395 31.678 30.300 -0.028 0.000 1.197 149 R HN 0.925 nan 8.270 nan 0.000 0.463 150 Q N 2.240 121.986 119.800 -0.091 0.000 2.304 150 Q HA 0.219 4.557 4.340 -0.003 0.000 0.260 150 Q C 0.673 176.573 176.000 -0.167 0.000 0.965 150 Q CA 0.047 55.752 55.803 -0.164 0.000 0.898 150 Q CB 0.598 29.186 28.738 -0.251 0.000 1.196 150 Q HN 0.754 nan 8.270 nan 0.000 0.402 151 I N 0.304 120.770 120.570 -0.174 0.000 4.227 151 I HA 0.586 4.754 4.170 -0.003 0.000 0.334 151 I C 0.503 176.513 176.117 -0.178 0.000 1.341 151 I CA -0.144 61.072 61.300 -0.141 0.000 1.123 151 I CB 1.017 38.964 38.000 -0.088 0.000 1.097 151 I HN 0.575 nan 8.210 nan 0.000 0.399 152 G N 0.222 108.845 108.800 -0.295 0.000 2.428 152 G HA2 0.410 4.368 3.960 -0.003 0.000 0.305 152 G HA3 0.410 4.368 3.960 -0.003 0.000 0.305 152 G C -2.591 172.029 174.900 -0.468 0.000 1.260 152 G CA -0.784 44.146 45.100 -0.283 0.000 0.853 152 G HN 0.165 nan 8.290 nan 0.000 0.480 153 W N -0.209 121.095 121.300 0.006 0.000 2.998 153 W HA 0.756 5.414 4.660 -0.002 0.000 0.335 153 W C -0.282 176.228 176.519 -0.015 0.000 1.110 153 W CA -0.771 56.590 57.345 0.026 0.000 1.230 153 W CB 2.345 31.800 29.460 -0.009 0.000 1.405 153 W HN 0.192 nan 8.180 nan 0.000 0.493 154 M N 2.873 122.653 119.600 0.300 0.000 2.294 154 M HA 0.294 4.772 4.480 -0.003 0.000 0.335 154 M C 0.481 176.891 176.300 0.183 0.000 1.079 154 M CA -0.615 54.795 55.300 0.183 0.000 0.982 154 M CB 1.744 34.475 32.600 0.218 0.000 1.651 154 M HN 0.574 nan 8.290 nan 0.000 0.437 155 S N 3.567 119.265 115.700 -0.004 0.000 2.589 155 S HA 0.263 4.731 4.470 -0.003 0.000 0.265 155 S C 1.137 175.886 174.600 0.249 0.000 1.342 155 S CA -0.291 57.866 58.200 -0.071 0.000 1.005 155 S CB 1.029 64.202 63.200 -0.044 0.000 0.909 155 S HN 0.763 nan 8.310 nan 0.000 0.555 156 R N 0.043 120.715 120.500 0.286 0.000 2.117 156 R HA -0.196 4.142 4.340 -0.003 0.000 0.243 156 R C 2.230 178.660 176.300 0.216 0.000 1.143 156 R CA 2.106 58.273 56.100 0.112 0.000 0.968 156 R CB -0.914 29.276 30.300 -0.184 0.000 0.863 156 R HN 0.929 nan 8.270 nan 0.000 0.444 157 H N -0.451 118.687 119.070 0.114 0.000 2.456 157 H HA -0.047 4.507 4.556 -0.003 0.000 0.296 157 H C 0.799 176.166 175.328 0.064 0.000 1.079 157 H CA 1.600 57.690 56.048 0.068 0.000 1.322 157 H CB -0.005 29.783 29.762 0.043 0.000 1.388 157 H HN 0.435 nan 8.280 nan 0.000 0.538 158 G N -0.038 108.853 108.800 0.153 0.000 2.226 158 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.176 158 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.176 158 G C -0.516 174.397 174.900 0.022 0.000 1.042 158 G CA 0.075 45.227 45.100 0.086 0.000 0.732 158 G HN 0.540 nan 8.290 nan 0.000 0.494 159 E N -0.459 119.805 120.200 0.108 0.000 2.367 159 E HA 0.387 4.735 4.350 -0.003 0.000 0.273 159 E C -0.073 176.542 176.600 0.024 0.000 0.903 159 E CA -0.896 55.540 56.400 0.060 0.000 0.764 159 E CB 1.535 31.341 29.700 0.177 0.000 1.252 159 E HN 0.317 nan 8.360 nan 0.000 0.446 160 Q N 1.316 121.107 119.800 -0.016 0.000 2.361 160 Q HA 0.164 4.502 4.340 -0.003 0.000 0.276 160 Q C -0.433 175.564 176.000 -0.006 0.000 1.022 160 Q CA 0.301 56.098 55.803 -0.010 0.000 0.898 160 Q CB 0.660 29.386 28.738 -0.020 0.000 1.246 160 Q HN 0.293 nan 8.270 nan 0.000 0.410 161 L N 1.515 122.733 121.223 -0.009 0.000 2.357 161 L HA 0.162 4.500 4.340 -0.003 0.000 0.273 161 L C 0.309 177.185 176.870 0.010 0.000 1.080 161 L CA -0.576 54.233 54.840 -0.052 0.000 0.803 161 L CB 0.796 42.751 42.059 -0.174 0.000 1.174 161 L HN 0.562 nan 8.230 nan 0.000 0.443 162 D N 3.664 124.058 120.400 -0.011 0.000 2.551 162 D HA 0.349 4.987 4.640 -0.003 0.000 0.223 162 D C -0.921 175.389 176.300 0.017 0.000 1.144 162 D CA 0.243 54.248 54.000 0.010 0.000 1.025 162 D CB -0.262 40.535 40.800 -0.006 0.000 1.085 162 D HN 0.232 nan 8.370 nan 0.000 0.506 163 L N 3.468 124.733 121.223 0.069 0.000 2.422 163 L HA 0.500 4.839 4.340 -0.003 0.000 0.264 163 L C -2.006 174.985 176.870 0.202 0.000 0.984 163 L CA -1.837 53.052 54.840 0.082 0.000 0.819 163 L CB 2.511 44.560 42.059 -0.016 0.000 1.330 163 L HN 0.135 nan 8.230 nan 0.000 0.410 164 P HA 0.196 nan 4.420 nan 0.000 0.274 164 P C 0.695 178.218 177.300 0.372 0.000 1.256 164 P CA -0.504 62.712 63.100 0.195 0.000 0.795 164 P CB 1.284 33.055 31.700 0.118 0.000 1.038 165 L N -0.790 120.590 121.223 0.261 0.000 2.046 165 L HA -0.066 4.272 4.340 -0.003 0.000 0.208 165 L C 1.552 178.639 176.870 0.361 0.000 1.077 165 L CA 1.582 56.587 54.840 0.275 0.000 0.747 165 L CB -0.412 41.680 42.059 0.054 0.000 0.896 165 L HN 0.391 nan 8.230 nan 0.000 0.432 166 R N -1.728 118.905 120.500 0.222 0.000 2.919 166 R HA 0.592 4.930 4.340 -0.003 0.000 0.260 166 R C 0.060 176.435 176.300 0.125 0.000 1.067 166 R CA -0.123 56.083 56.100 0.177 0.000 1.003 166 R CB 1.654 32.026 30.300 0.119 0.000 1.192 166 R HN 0.128 nan 8.270 nan 0.000 0.488 167 G N 0.890 109.746 108.800 0.092 0.000 2.527 167 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.227 167 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.227 167 G C -1.227 173.694 174.900 0.034 0.000 1.291 167 G CA -0.701 44.433 45.100 0.056 0.000 0.904 167 G HN 0.539 nan 8.290 nan 0.000 0.577 168 N N 1.137 119.847 118.700 0.016 0.000 2.314 168 N HA 0.785 5.523 4.740 -0.003 0.000 0.294 168 N C 0.121 175.621 175.510 -0.016 0.000 1.029 168 N CA 0.463 53.508 53.050 -0.008 0.000 0.845 168 N CB 1.788 40.272 38.487 -0.006 0.000 1.321 168 N HN 1.673 nan 8.380 nan 0.000 0.481 169 A N 1.252 124.047 122.820 -0.042 0.000 2.536 169 A HA 0.701 5.019 4.320 -0.003 0.000 0.293 169 A C -1.587 175.959 177.584 -0.063 0.000 1.119 169 A CA -0.684 51.328 52.037 -0.042 0.000 0.654 169 A CB 1.596 20.577 19.000 -0.032 0.000 1.291 169 A HN 0.566 nan 8.150 nan 0.000 0.439 170 E N -1.002 119.167 120.200 -0.052 0.000 2.340 170 E HA 0.697 5.045 4.350 -0.003 0.000 0.273 170 E C -0.670 175.907 176.600 -0.039 0.000 0.891 170 E CA -0.674 55.695 56.400 -0.052 0.000 0.757 170 E CB 2.475 32.150 29.700 -0.042 0.000 1.231 170 E HN 1.300 nan 8.360 nan 0.000 0.439 171 A N 1.120 123.927 122.820 -0.022 0.000 2.594 171 A HA 0.785 5.103 4.320 -0.003 0.000 0.291 171 A C -1.122 176.490 177.584 0.048 0.000 1.105 171 A CA -0.651 51.382 52.037 -0.007 0.000 0.694 171 A CB 2.145 21.120 19.000 -0.041 0.000 1.291 171 A HN 0.397 nan 8.150 nan 0.000 0.410 172 T N 0.615 115.187 114.554 0.030 0.000 2.848 172 T HA 0.407 4.755 4.350 -0.003 0.000 0.285 172 T C -0.299 174.428 174.700 0.045 0.000 0.995 172 T CA -0.229 61.903 62.100 0.053 0.000 0.970 172 T CB 1.054 69.919 68.868 -0.005 0.000 0.976 172 T HN 1.113 nan 8.240 nan 0.000 0.441 173 C N 6.763 126.132 119.300 0.115 0.000 2.648 173 C HA 0.263 4.721 4.460 -0.003 0.000 0.415 173 C C -0.792 174.164 174.990 -0.058 0.000 1.366 173 C CA -1.512 57.538 59.018 0.054 0.000 1.756 173 C CB -0.081 27.758 27.740 0.164 0.000 2.549 173 C HN 0.654 nan 8.230 nan 0.000 0.597 174 P HA -0.037 nan 4.420 nan 0.000 0.231 174 P C 0.994 178.078 177.300 -0.359 0.000 1.168 174 P CA 1.426 64.352 63.100 -0.290 0.000 0.779 174 P CB -0.124 31.328 31.700 -0.414 0.000 0.844 175 H N -0.391 118.574 119.070 -0.175 0.000 2.497 175 H HA 0.080 4.634 4.556 -0.003 0.000 0.282 175 H C 1.579 176.834 175.328 -0.120 0.000 1.003 175 H CA 2.103 58.017 56.048 -0.223 0.000 1.307 175 H CB -0.247 29.174 29.762 -0.569 0.000 1.437 175 H HN 0.271 nan 8.280 nan 0.000 0.544 176 T N -4.370 110.199 114.554 0.024 0.000 2.959 176 T HA 0.274 4.622 4.350 -0.003 0.000 0.254 176 T C 1.773 176.472 174.700 -0.001 0.000 1.003 176 T CA 0.646 62.763 62.100 0.027 0.000 0.950 176 T CB 0.506 69.406 68.868 0.054 0.000 1.090 176 T HN 0.374 nan 8.240 nan 0.000 0.503 177 G N 1.566 110.356 108.800 -0.016 0.000 2.175 177 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.265 177 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.265 177 G C -0.115 174.764 174.900 -0.034 0.000 0.979 177 G CA 0.415 45.499 45.100 -0.026 0.000 0.663 177 G HN 0.751 nan 8.290 nan 0.000 0.533 178 E N 0.505 120.687 120.200 -0.030 0.000 2.529 178 E HA 0.253 4.601 4.350 -0.003 0.000 0.259 178 E C 0.980 177.489 176.600 -0.153 0.000 0.966 178 E CA 0.246 56.572 56.400 -0.124 0.000 0.937 178 E CB 0.268 29.893 29.700 -0.125 0.000 0.923 178 E HN 0.438 nan 8.360 nan 0.000 0.468 179 R N 3.169 123.514 120.500 -0.259 0.000 2.368 179 R HA 0.302 4.640 4.340 -0.003 0.000 0.302 179 R C -1.029 175.007 176.300 -0.440 0.000 1.002 179 R CA -0.531 55.446 56.100 -0.205 0.000 0.929 179 R CB 0.905 31.118 30.300 -0.146 0.000 1.073 179 R HN 0.470 nan 8.270 nan 0.000 0.464 180 Y N 2.059 122.241 120.300 -0.196 0.000 2.429 180 Y HA 0.482 5.030 4.550 -0.003 0.000 0.342 180 Y C 0.224 175.985 175.900 -0.232 0.000 1.004 180 Y CA -0.762 57.171 58.100 -0.278 0.000 1.075 180 Y CB 1.729 39.974 38.460 -0.359 0.000 1.214 180 Y HN 0.316 nan 8.280 nan 0.000 0.455 181 I N 4.067 124.570 120.570 -0.112 0.000 2.436 181 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 181 I C -1.322 174.693 176.117 -0.170 0.000 1.010 181 I CA -0.894 60.336 61.300 -0.118 0.000 1.098 181 I CB 1.880 39.822 38.000 -0.097 0.000 1.266 181 I HN 0.331 nan 8.210 nan 0.000 0.434 182 L N 6.289 127.398 121.223 -0.189 0.000 2.272 182 L HA 0.547 4.885 4.340 -0.003 0.000 0.289 182 L C -0.504 176.299 176.870 -0.113 0.000 1.032 182 L CA 0.481 55.182 54.840 -0.232 0.000 0.810 182 L CB 1.339 43.233 42.059 -0.275 0.000 1.205 182 L HN 0.535 nan 8.230 nan 0.000 0.422 183 T N 3.871 118.377 114.554 -0.081 0.000 2.847 183 T HA 0.300 4.648 4.350 -0.003 0.000 0.291 183 T C -0.769 173.933 174.700 0.003 0.000 0.998 183 T CA -0.389 61.693 62.100 -0.029 0.000 0.967 183 T CB 0.809 69.665 68.868 -0.020 0.000 0.954 183 T HN 0.667 nan 8.240 nan 0.000 0.441 184 D N 2.594 123.006 120.400 0.020 0.000 2.708 184 D HA -0.197 4.441 4.640 -0.003 0.000 0.236 184 D C 1.251 177.600 176.300 0.081 0.000 1.146 184 D CA 1.707 55.735 54.000 0.047 0.000 0.662 184 D CB -1.125 39.700 40.800 0.042 0.000 1.059 184 D HN 1.272 nan 8.370 nan 0.000 0.428 185 G N -1.705 107.152 108.800 0.095 0.000 2.153 185 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.252 185 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.252 185 G C 0.303 175.354 174.900 0.251 0.000 0.994 185 G CA 0.381 45.606 45.100 0.208 0.000 0.698 185 G HN 0.586 nan 8.290 nan 0.000 0.521 186 V N 0.249 120.214 119.914 0.085 0.000 2.448 186 V HA 0.572 4.690 4.120 -0.003 0.000 0.295 186 V C 0.662 176.669 176.094 -0.146 0.000 1.025 186 V CA -0.688 61.652 62.300 0.068 0.000 0.859 186 V CB 1.582 33.460 31.823 0.092 0.000 0.988 186 V HN 0.524 nan 8.190 nan 0.000 0.431 187 C N 7.552 126.668 119.300 -0.307 0.000 2.350 187 C HA 0.862 5.320 4.460 -0.003 0.000 0.348 187 C C 0.267 175.270 174.990 0.023 0.000 1.260 187 C CA -0.543 58.237 59.018 -0.397 0.000 1.966 187 C CB -0.062 27.148 27.740 -0.884 0.000 2.380 187 C HN 1.086 nan 8.230 nan 0.000 0.535 188 R N 4.544 125.006 120.500 -0.062 0.000 2.740 188 R HA 0.676 5.015 4.340 -0.003 0.000 0.273 188 R C -1.560 174.628 176.300 -0.188 0.000 0.998 188 R CA -0.986 55.135 56.100 0.035 0.000 0.900 188 R CB 0.973 31.305 30.300 0.055 0.000 1.223 188 R HN 0.541 nan 8.270 nan 0.000 0.466 189 L N 2.401 123.498 121.223 -0.211 0.000 2.462 189 L HA 0.306 4.644 4.340 -0.003 0.000 0.272 189 L C 0.359 177.074 176.870 -0.258 0.000 1.166 189 L CA 0.582 55.157 54.840 -0.441 0.000 0.880 189 L CB 0.777 42.655 42.059 -0.302 0.000 1.142 189 L HN 0.922 nan 8.230 nan 0.000 0.473 190 A N 0.000 122.642 122.820 -0.297 0.000 2.254 190 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 190 A CA 0.000 51.933 52.037 -0.174 0.000 0.836 190 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486