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 3jpu_1_D DATA FIRST_RESID 5 DATA SEQUENCE DGFLELERSS GKLEWSAILQ KMASDLGFSK ILFGLLPKDS QDYENAFIVG DATA SEQUENCE NYPAAWREHY DRAGYARVDP TVSHCTQSVL PIFWEPSIYQ TRKQHEFFEE DATA SEQUENCE ASAAGLVYGL TMPLHGARGE LGALSLSVEA ENRAEANRFM ESVLPTLWML DATA SEQUENCE KDYALQSGAG LA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.100 176.300 -0.333 0.000 2.045 5 D CA 0.000 53.819 54.000 -0.302 0.000 0.868 5 D CB 0.000 40.706 40.800 -0.156 0.000 0.688 6 G N -0.085 108.546 108.800 -0.282 0.000 2.260 6 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.179 6 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.179 6 G C 0.856 175.656 174.900 -0.166 0.000 1.002 6 G CA -0.118 44.855 45.100 -0.211 0.000 0.677 6 G HN 0.337 nan 8.290 nan 0.000 0.486 7 F N 0.828 120.669 119.950 -0.183 0.000 2.095 7 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 7 F C 2.610 178.290 175.800 -0.200 0.000 1.104 7 F CA 1.433 59.241 58.000 -0.321 0.000 1.232 7 F CB -0.642 37.942 39.000 -0.693 0.000 0.987 7 F HN 0.204 nan 8.300 nan 0.000 0.475 8 L N -0.112 121.141 121.223 0.049 0.000 2.056 8 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 8 L C 2.214 179.123 176.870 0.064 0.000 1.078 8 L CA 1.470 56.348 54.840 0.062 0.000 0.749 8 L CB -1.501 40.587 42.059 0.048 0.000 0.901 8 L HN 0.074 nan 8.230 nan 0.000 0.433 9 E N -0.611 119.606 120.200 0.028 0.000 2.118 9 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 9 E C 2.089 178.721 176.600 0.053 0.000 0.992 9 E CA 1.100 57.515 56.400 0.026 0.000 0.804 9 E CB -0.388 29.305 29.700 -0.013 0.000 0.741 9 E HN 0.263 nan 8.360 nan 0.000 0.458 10 L N 0.959 122.212 121.223 0.051 0.000 2.005 10 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 10 L C 2.292 179.302 176.870 0.233 0.000 1.072 10 L CA 2.102 56.984 54.840 0.070 0.000 0.744 10 L CB -0.459 41.619 42.059 0.032 0.000 0.895 10 L HN 0.089 nan 8.230 nan 0.000 0.433 11 E N 0.601 120.935 120.200 0.222 0.000 2.153 11 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 11 E C 1.751 178.462 176.600 0.185 0.000 0.988 11 E CA 1.441 57.991 56.400 0.250 0.000 0.811 11 E CB -0.192 29.668 29.700 0.266 0.000 0.746 11 E HN 0.647 nan 8.360 nan 0.000 0.466 12 R N 0.142 120.729 120.500 0.144 0.000 2.702 12 R HA 0.311 4.651 4.340 -0.000 0.000 0.314 12 R C -0.187 176.180 176.300 0.110 0.000 1.152 12 R CA -0.188 55.976 56.100 0.107 0.000 1.097 12 R CB 0.306 30.653 30.300 0.078 0.000 1.343 12 R HN -0.107 nan 8.270 nan 0.000 0.575 13 S N 0.572 116.372 115.700 0.167 0.000 2.537 13 S HA 0.139 4.609 4.470 -0.000 0.000 0.275 13 S C 0.920 175.598 174.600 0.131 0.000 1.272 13 S CA -0.528 57.776 58.200 0.174 0.000 1.050 13 S CB 1.302 64.672 63.200 0.283 0.000 0.961 13 S HN 0.538 nan 8.310 nan 0.000 0.496 14 S N 2.671 118.427 115.700 0.094 0.000 2.540 14 S HA 0.423 4.893 4.470 -0.000 0.000 0.218 14 S C 0.612 175.239 174.600 0.046 0.000 0.977 14 S CA -0.071 58.161 58.200 0.054 0.000 0.918 14 S CB 0.231 63.455 63.200 0.041 0.000 0.806 14 S HN 0.817 nan 8.310 nan 0.000 0.496 15 G N 0.337 109.186 108.800 0.081 0.000 2.690 15 G HA2 0.495 4.454 3.960 -0.000 0.000 0.293 15 G HA3 0.495 4.454 3.960 -0.000 0.000 0.293 15 G C -0.133 174.849 174.900 0.136 0.000 1.399 15 G CA -0.879 44.268 45.100 0.077 0.000 0.890 15 G HN 0.052 nan 8.290 nan 0.000 0.485 16 K N 0.050 120.521 120.400 0.119 0.000 2.063 16 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 16 K C 2.394 179.154 176.600 0.266 0.000 1.048 16 K CA 1.371 57.785 56.287 0.212 0.000 0.928 16 K CB -0.150 32.474 32.500 0.207 0.000 0.713 16 K HN 0.404 nan 8.250 nan 0.000 0.442 17 L N 1.059 122.386 121.223 0.174 0.000 2.005 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 17 L C 2.430 179.379 176.870 0.131 0.000 1.072 17 L CA 1.645 56.567 54.840 0.137 0.000 0.744 17 L CB -0.202 41.912 42.059 0.092 0.000 0.895 17 L HN 0.205 nan 8.230 nan 0.000 0.433 18 E N -0.950 119.328 120.200 0.129 0.000 2.077 18 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 18 E C 1.943 178.616 176.600 0.122 0.000 0.989 18 E CA 1.640 58.102 56.400 0.104 0.000 0.800 18 E CB -0.395 29.363 29.700 0.095 0.000 0.746 18 E HN 0.648 nan 8.360 nan 0.000 0.452 19 W N 1.564 122.871 121.300 0.012 0.000 2.354 19 W HA -0.247 4.413 4.660 -0.000 0.000 0.315 19 W C 2.654 179.163 176.519 -0.016 0.000 1.206 19 W CA 2.833 60.177 57.345 -0.002 0.000 1.290 19 W CB -0.634 28.824 29.460 -0.005 0.000 1.152 19 W HN 0.149 nan 8.180 nan 0.000 0.489 20 S N 0.627 116.430 115.700 0.172 0.000 2.382 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 20 S C 2.025 176.529 174.600 -0.161 0.000 1.027 20 S CA 1.517 59.668 58.200 -0.081 0.000 0.991 20 S CB -1.311 61.995 63.200 0.177 0.000 0.823 20 S HN 0.399 nan 8.310 nan 0.000 0.469 21 A N 2.186 124.972 122.820 -0.057 0.000 1.883 21 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 21 A C 2.247 179.763 177.584 -0.114 0.000 1.186 21 A CA 1.653 53.657 52.037 -0.056 0.000 0.624 21 A CB -0.945 18.049 19.000 -0.009 0.000 0.822 21 A HN 0.570 nan 8.150 nan 0.000 0.444 22 I N -0.990 119.486 120.570 -0.157 0.000 2.179 22 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 22 I C 2.427 178.383 176.117 -0.268 0.000 1.088 22 I CA 1.279 62.466 61.300 -0.189 0.000 1.357 22 I CB -0.304 37.589 38.000 -0.177 0.000 1.051 22 I HN 0.393 nan 8.210 nan 0.000 0.409 23 L N 0.614 121.554 121.223 -0.472 0.000 2.013 23 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 23 L C 2.498 179.229 176.870 -0.232 0.000 1.073 23 L CA 1.987 56.544 54.840 -0.471 0.000 0.753 23 L CB -0.749 40.807 42.059 -0.838 0.000 0.890 23 L HN 0.257 nan 8.230 nan 0.000 0.432 24 Q N -0.936 118.754 119.800 -0.184 0.000 2.050 24 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 24 Q C 2.252 178.229 176.000 -0.038 0.000 0.980 24 Q CA 2.036 57.796 55.803 -0.072 0.000 0.840 24 Q CB -0.172 28.541 28.738 -0.041 0.000 0.898 24 Q HN 0.373 nan 8.270 nan 0.000 0.424 25 K N 0.806 121.169 120.400 -0.060 0.000 2.032 25 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 25 K C 1.843 178.424 176.600 -0.032 0.000 1.048 25 K CA 1.679 57.942 56.287 -0.040 0.000 0.927 25 K CB -0.185 32.283 32.500 -0.053 0.000 0.712 25 K HN 0.134 nan 8.250 nan 0.000 0.441 26 M N -0.088 119.474 119.600 -0.063 0.000 2.108 26 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 26 M C 2.262 178.584 176.300 0.036 0.000 1.066 26 M CA 1.844 57.111 55.300 -0.055 0.000 1.107 26 M CB -0.488 32.048 32.600 -0.106 0.000 1.356 26 M HN 0.343 nan 8.290 nan 0.000 0.406 27 A N 0.126 122.984 122.820 0.064 0.000 1.883 27 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 27 A C 2.278 180.013 177.584 0.251 0.000 1.186 27 A CA 2.328 54.480 52.037 0.192 0.000 0.624 27 A CB -0.872 18.201 19.000 0.122 0.000 0.822 27 A HN 0.514 nan 8.150 nan 0.000 0.444 28 S N 0.475 116.253 115.700 0.131 0.000 2.348 28 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 28 S C 1.592 176.234 174.600 0.070 0.000 1.033 28 S CA 1.386 59.642 58.200 0.094 0.000 1.010 28 S CB -0.579 62.647 63.200 0.044 0.000 0.891 28 S HN 0.592 nan 8.310 nan 0.000 0.442 29 D N 1.219 121.648 120.400 0.048 0.000 2.149 29 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 29 D C 1.651 177.984 176.300 0.056 0.000 0.990 29 D CA 0.535 54.551 54.000 0.026 0.000 0.839 29 D CB -0.392 40.403 40.800 -0.008 0.000 0.948 29 D HN 0.154 nan 8.370 nan 0.000 0.460 30 L N -0.526 120.766 121.223 0.115 0.000 2.465 30 L HA 0.142 4.481 4.340 -0.000 0.000 0.224 30 L C 1.513 178.482 176.870 0.165 0.000 1.145 30 L CA 1.325 56.262 54.840 0.162 0.000 0.834 30 L CB -0.331 41.910 42.059 0.302 0.000 0.944 30 L HN 0.253 nan 8.230 nan 0.000 0.451 31 G N -2.697 106.163 108.800 0.100 0.000 2.144 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 31 G C 0.239 174.941 174.900 -0.330 0.000 0.988 31 G CA -0.034 45.020 45.100 -0.076 0.000 0.659 31 G HN 0.200 nan 8.290 nan 0.000 0.522 32 F N 0.355 120.362 119.950 0.095 0.000 2.370 32 F HA 0.716 5.243 4.527 -0.000 0.000 0.319 32 F C 1.592 177.391 175.800 -0.003 0.000 1.129 32 F CA 0.299 58.323 58.000 0.040 0.000 1.109 32 F CB 1.649 40.719 39.000 0.116 0.000 1.262 32 F HN 0.025 nan 8.300 nan 0.000 0.534 33 S N -0.327 115.486 115.700 0.188 0.000 2.527 33 S HA 0.216 4.686 4.470 -0.000 0.000 0.225 33 S C 0.227 174.909 174.600 0.137 0.000 1.046 33 S CA 0.238 58.496 58.200 0.096 0.000 0.929 33 S CB 0.117 63.336 63.200 0.033 0.000 0.851 33 S HN 0.329 nan 8.310 nan 0.000 0.565 34 K N 1.302 121.811 120.400 0.181 0.000 2.203 34 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 34 K C -1.022 175.796 176.600 0.364 0.000 0.944 34 K CA -0.450 55.986 56.287 0.249 0.000 0.829 34 K CB 1.913 34.510 32.500 0.162 0.000 1.125 34 K HN 0.420 nan 8.250 nan 0.000 0.430 35 I N 2.435 123.236 120.570 0.384 0.000 2.619 35 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 35 I C -1.839 174.304 176.117 0.043 0.000 1.100 35 I CA -1.180 60.261 61.300 0.234 0.000 1.043 35 I CB 1.836 39.903 38.000 0.113 0.000 1.239 35 I HN 0.430 nan 8.210 nan 0.000 0.420 36 L N 7.859 128.996 121.223 -0.144 0.000 2.409 36 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 36 L C -1.710 175.134 176.870 -0.044 0.000 0.980 36 L CA -0.286 54.351 54.840 -0.339 0.000 0.826 36 L CB 1.811 43.304 42.059 -0.944 0.000 1.268 36 L HN 0.490 nan 8.230 nan 0.000 0.407 37 F N 4.238 124.116 119.950 -0.120 0.000 2.403 37 F HA 0.802 5.328 4.527 -0.000 0.000 0.355 37 F C 0.172 175.946 175.800 -0.044 0.000 1.119 37 F CA -0.402 57.594 58.000 -0.006 0.000 1.007 37 F CB 1.322 40.402 39.000 0.134 0.000 1.194 37 F HN 0.480 nan 8.300 nan 0.000 0.443 38 G N 6.507 115.073 108.800 -0.390 0.000 2.530 38 G HA2 0.633 4.593 3.960 -0.000 0.000 0.316 38 G HA3 0.633 4.593 3.960 -0.000 0.000 0.316 38 G C -2.470 172.217 174.900 -0.355 0.000 1.298 38 G CA -0.693 44.245 45.100 -0.269 0.000 0.948 38 G HN 0.673 nan 8.290 nan 0.000 0.486 39 L N 1.696 122.836 121.223 -0.138 0.000 2.464 39 L HA 0.669 5.009 4.340 -0.000 0.000 0.266 39 L C -1.176 175.689 176.870 -0.008 0.000 0.965 39 L CA -0.563 54.216 54.840 -0.102 0.000 0.833 39 L CB 2.080 44.113 42.059 -0.043 0.000 1.296 39 L HN 0.463 nan 8.230 nan 0.000 0.405 40 L N 6.008 127.184 121.223 -0.078 0.000 2.341 40 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 40 L C -2.177 174.646 176.870 -0.079 0.000 1.005 40 L CA -1.782 53.003 54.840 -0.091 0.000 0.818 40 L CB 1.938 43.892 42.059 -0.175 0.000 1.259 40 L HN 0.447 nan 8.230 nan 0.000 0.418 41 P HA -0.000 nan 4.420 nan 0.000 0.270 41 P C -0.758 176.508 177.300 -0.058 0.000 1.223 41 P CA -0.504 62.560 63.100 -0.059 0.000 0.785 41 P CB 0.463 32.131 31.700 -0.053 0.000 0.923 42 K N 2.080 122.453 120.400 -0.044 0.000 2.511 42 K HA -0.134 4.186 4.320 -0.000 0.000 0.277 42 K C -0.267 176.310 176.600 -0.039 0.000 1.025 42 K CA 0.808 57.074 56.287 -0.034 0.000 1.112 42 K CB -0.592 31.892 32.500 -0.026 0.000 0.859 42 K HN 0.522 nan 8.250 nan 0.000 0.485 43 D N 1.314 121.691 120.400 -0.037 0.000 2.716 43 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 43 D C -1.011 175.256 176.300 -0.055 0.000 1.125 43 D CA 0.994 54.971 54.000 -0.039 0.000 0.681 43 D CB -1.095 39.688 40.800 -0.029 0.000 1.070 43 D HN 0.331 nan 8.370 nan 0.000 0.432 44 S N -0.159 115.493 115.700 -0.080 0.000 2.614 44 S HA 0.490 4.959 4.470 -0.000 0.000 0.288 44 S C -0.358 174.131 174.600 -0.185 0.000 1.137 44 S CA -0.689 57.445 58.200 -0.111 0.000 0.992 44 S CB 1.178 64.315 63.200 -0.106 0.000 1.026 44 S HN 0.194 nan 8.310 nan 0.000 0.486 45 Q N 2.740 122.419 119.800 -0.200 0.000 2.719 45 Q HA 0.393 4.733 4.340 -0.000 0.000 0.376 45 Q C -1.138 174.684 176.000 -0.296 0.000 0.856 45 Q CA -0.550 55.067 55.803 -0.310 0.000 1.038 45 Q CB 0.560 29.230 28.738 -0.115 0.000 1.418 45 Q HN 0.425 nan 8.270 nan 0.000 0.395 46 D N 0.610 120.807 120.400 -0.338 0.000 2.502 46 D HA 0.114 4.754 4.640 -0.000 0.000 0.301 46 D C -0.330 175.893 176.300 -0.128 0.000 1.202 46 D CA -0.547 53.364 54.000 -0.148 0.000 0.878 46 D CB 0.256 41.006 40.800 -0.083 0.000 1.062 46 D HN 0.331 nan 8.370 nan 0.000 0.499 47 Y N 0.707 121.012 120.300 0.009 0.000 2.483 47 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 47 Y C 2.302 178.213 175.900 0.019 0.000 1.143 47 Y CA 0.724 58.835 58.100 0.018 0.000 1.289 47 Y CB 0.107 38.596 38.460 0.049 0.000 0.983 47 Y HN 0.328 nan 8.280 nan 0.000 0.556 48 E N 0.313 120.598 120.200 0.142 0.000 2.153 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 48 E C 0.598 177.227 176.600 0.047 0.000 0.988 48 E CA 1.219 57.667 56.400 0.080 0.000 0.811 48 E CB -0.204 29.527 29.700 0.051 0.000 0.746 48 E HN 0.680 nan 8.360 nan 0.000 0.466 49 N N -0.334 118.383 118.700 0.030 0.000 2.234 49 N HA 0.199 4.939 4.740 -0.000 0.000 0.227 49 N C -0.609 174.915 175.510 0.023 0.000 1.151 49 N CA -0.494 52.568 53.050 0.020 0.000 0.865 49 N CB 1.270 39.763 38.487 0.010 0.000 1.066 49 N HN -0.031 nan 8.380 nan 0.000 0.515 50 A N 0.847 123.678 122.820 0.017 0.000 2.445 50 A HA 0.139 4.459 4.320 -0.000 0.000 0.242 50 A C -0.249 177.380 177.584 0.074 0.000 1.075 50 A CA -0.269 51.783 52.037 0.024 0.000 0.777 50 A CB -0.073 18.928 19.000 0.002 0.000 1.013 50 A HN 0.372 nan 8.150 nan 0.000 0.493 51 F N 2.708 122.648 119.950 -0.016 0.000 2.519 51 F HA 0.430 4.957 4.527 -0.000 0.000 0.375 51 F C -0.307 175.534 175.800 0.069 0.000 1.084 51 F CA -0.103 57.915 58.000 0.029 0.000 1.147 51 F CB -0.198 38.825 39.000 0.038 0.000 1.088 51 F HN 0.329 nan 8.300 nan 0.000 0.555 52 I N 8.012 128.229 120.570 -0.589 0.000 2.478 52 I HA 0.408 4.577 4.170 -0.000 0.000 0.287 52 I C -1.019 174.835 176.117 -0.438 0.000 1.042 52 I CA -1.070 59.977 61.300 -0.422 0.000 1.067 52 I CB 1.780 39.656 38.000 -0.206 0.000 1.233 52 I HN 0.463 nan 8.210 nan 0.000 0.431 53 V N 2.423 122.169 119.914 -0.281 0.000 2.914 53 V HA 1.127 5.247 4.120 -0.000 0.000 0.314 53 V C -0.040 176.039 176.094 -0.025 0.000 1.084 53 V CA -0.159 62.071 62.300 -0.116 0.000 0.963 53 V CB 1.447 33.264 31.823 -0.009 0.000 1.025 53 V HN 1.049 nan 8.190 nan 0.000 0.432 54 G N 2.621 111.417 108.800 -0.007 0.000 2.339 54 G HA2 0.239 4.199 3.960 -0.000 0.000 0.275 54 G HA3 0.239 4.199 3.960 -0.000 0.000 0.275 54 G C -0.771 174.165 174.900 0.059 0.000 1.323 54 G CA -0.015 45.094 45.100 0.014 0.000 0.927 54 G HN 1.859 nan 8.290 nan 0.000 0.486 55 N N -1.180 117.600 118.700 0.133 0.000 2.387 55 N HA 0.222 4.962 4.740 -0.000 0.000 0.259 55 N C -0.642 175.043 175.510 0.292 0.000 1.369 55 N CA -0.518 52.634 53.050 0.170 0.000 0.867 55 N CB 0.110 38.675 38.487 0.130 0.000 1.341 55 N HN 0.364 nan 8.380 nan 0.000 0.495 56 Y N 1.885 122.247 120.300 0.104 0.000 2.597 56 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 56 Y C -1.618 174.370 175.900 0.147 0.000 1.216 56 Y CA -1.610 56.580 58.100 0.150 0.000 1.463 56 Y CB -0.125 38.472 38.460 0.227 0.000 1.303 56 Y HN 0.062 nan 8.280 nan 0.000 0.576 57 P HA 0.026 nan 4.420 nan 0.000 0.266 57 P C 0.009 177.453 177.300 0.240 0.000 1.195 57 P CA 0.500 63.718 63.100 0.196 0.000 0.768 57 P CB 0.771 32.555 31.700 0.140 0.000 0.838 58 A N 4.145 127.062 122.820 0.161 0.000 1.883 58 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 58 A C 2.166 179.835 177.584 0.142 0.000 1.186 58 A CA 2.361 54.476 52.037 0.131 0.000 0.624 58 A CB -1.664 17.388 19.000 0.088 0.000 0.822 58 A HN 0.558 nan 8.150 nan 0.000 0.444 59 A N -1.107 121.801 122.820 0.146 0.000 1.873 59 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 59 A C 2.175 179.900 177.584 0.236 0.000 1.193 59 A CA 1.701 53.830 52.037 0.152 0.000 0.629 59 A CB -1.175 17.901 19.000 0.128 0.000 0.826 59 A HN 0.906 nan 8.150 nan 0.000 0.447 60 W N 0.413 121.781 121.300 0.114 0.000 2.335 60 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 60 W C 2.353 179.014 176.519 0.237 0.000 1.213 60 W CA 1.951 59.400 57.345 0.174 0.000 1.274 60 W CB -0.269 29.250 29.460 0.098 0.000 1.148 60 W HN 0.373 nan 8.180 nan 0.000 0.498 61 R N 0.406 120.960 120.500 0.090 0.000 2.096 61 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 61 R C 2.274 178.551 176.300 -0.037 0.000 1.127 61 R CA 2.054 58.130 56.100 -0.040 0.000 0.968 61 R CB -0.452 29.883 30.300 0.058 0.000 0.861 61 R HN -0.025 nan 8.270 nan 0.000 0.440 62 E N -0.374 119.839 120.200 0.022 0.000 2.051 62 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 62 E C 1.687 178.289 176.600 0.005 0.000 0.991 62 E CA 1.839 58.252 56.400 0.022 0.000 0.799 62 E CB -0.361 29.366 29.700 0.045 0.000 0.748 62 E HN 0.427 nan 8.360 nan 0.000 0.449 63 H N -0.884 118.129 119.070 -0.095 0.000 2.352 63 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 63 H C 1.992 177.139 175.328 -0.301 0.000 1.097 63 H CA 2.190 58.140 56.048 -0.164 0.000 1.311 63 H CB -0.703 29.000 29.762 -0.099 0.000 1.377 63 H HN 0.378 nan 8.280 nan 0.000 0.504 64 Y N 0.871 120.771 120.300 -0.667 0.000 2.114 64 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 64 Y C 1.874 177.517 175.900 -0.427 0.000 1.143 64 Y CA 1.817 59.516 58.100 -0.668 0.000 1.135 64 Y CB -0.014 38.071 38.460 -0.626 0.000 0.980 64 Y HN 0.259 nan 8.280 nan 0.000 0.499 65 D N -0.288 120.144 120.400 0.054 0.000 2.363 65 D HA -0.058 4.582 4.640 -0.000 0.000 0.220 65 D C 1.764 178.018 176.300 -0.078 0.000 0.994 65 D CA 0.778 54.806 54.000 0.048 0.000 0.890 65 D CB -0.066 40.771 40.800 0.061 0.000 0.906 65 D HN 0.423 nan 8.370 nan 0.000 0.530 66 R N -0.186 120.222 120.500 -0.152 0.000 2.282 66 R HA 0.219 4.559 4.340 -0.000 0.000 0.195 66 R C 1.454 177.605 176.300 -0.249 0.000 0.909 66 R CA 0.184 56.196 56.100 -0.148 0.000 1.039 66 R CB 0.561 30.816 30.300 -0.075 0.000 1.015 66 R HN -0.047 nan 8.270 nan 0.000 0.513 67 A N -0.325 122.204 122.820 -0.484 0.000 2.348 67 A HA 0.290 4.610 4.320 -0.000 0.000 0.224 67 A C 1.061 178.283 177.584 -0.602 0.000 1.227 67 A CA 0.454 52.115 52.037 -0.628 0.000 0.885 67 A CB 0.327 18.689 19.000 -1.063 0.000 0.933 67 A HN 0.313 nan 8.150 nan 0.000 0.506 68 G N -1.166 107.353 108.800 -0.469 0.000 2.198 68 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 68 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 68 G C 0.513 175.184 174.900 -0.381 0.000 1.025 68 G CA 0.575 45.476 45.100 -0.331 0.000 0.769 68 G HN 0.390 nan 8.290 nan 0.000 0.507 69 Y N -0.316 119.562 120.300 -0.702 0.000 2.365 69 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 69 Y C 2.976 178.378 175.900 -0.829 0.000 1.162 69 Y CA 1.097 58.636 58.100 -0.935 0.000 1.260 69 Y CB -0.860 36.761 38.460 -1.398 0.000 0.976 69 Y HN 0.542 nan 8.280 nan 0.000 0.548 70 A N 0.364 122.893 122.820 -0.485 0.000 2.032 70 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 70 A C 2.251 179.552 177.584 -0.472 0.000 1.165 70 A CA 1.454 53.217 52.037 -0.457 0.000 0.645 70 A CB -0.405 18.268 19.000 -0.545 0.000 0.807 70 A HN 0.406 nan 8.150 nan 0.000 0.453 71 R N -1.083 119.238 120.500 -0.297 0.000 2.310 71 R HA 0.163 4.503 4.340 -0.000 0.000 0.202 71 R C 0.938 177.129 176.300 -0.181 0.000 0.933 71 R CA 0.893 56.878 56.100 -0.191 0.000 1.054 71 R CB 0.051 30.287 30.300 -0.107 0.000 0.985 71 R HN 0.469 nan 8.270 nan 0.000 0.489 72 V N -0.332 119.427 119.914 -0.258 0.000 3.058 72 V HA -0.029 4.091 4.120 -0.000 0.000 0.233 72 V C 0.475 176.281 176.094 -0.479 0.000 1.255 72 V CA -0.170 61.965 62.300 -0.275 0.000 1.267 72 V CB 0.095 31.805 31.823 -0.188 0.000 1.049 72 V HN 0.106 nan 8.190 nan 0.000 0.486 73 D N 3.532 123.456 120.400 -0.792 0.000 2.819 73 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 73 D C -1.332 174.733 176.300 -0.392 0.000 1.181 73 D CA -0.817 52.623 54.000 -0.932 0.000 0.855 73 D CB 1.511 41.965 40.800 -0.577 0.000 1.146 73 D HN 0.217 nan 8.370 nan 0.000 0.540 74 P HA -0.104 nan 4.420 nan 0.000 0.233 74 P C 1.136 178.403 177.300 -0.056 0.000 1.167 74 P CA 0.835 63.854 63.100 -0.136 0.000 0.770 74 P CB -0.061 31.544 31.700 -0.160 0.000 0.837 75 T N -3.171 111.360 114.554 -0.037 0.000 2.951 75 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 75 T C 1.900 176.659 174.700 0.098 0.000 1.073 75 T CA 0.704 62.839 62.100 0.059 0.000 1.134 75 T CB -1.276 67.654 68.868 0.103 0.000 0.884 75 T HN -0.124 nan 8.240 nan 0.000 0.479 76 V N 2.660 122.585 119.914 0.019 0.000 2.323 76 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 76 V C 3.186 179.310 176.094 0.050 0.000 1.041 76 V CA 1.965 64.273 62.300 0.012 0.000 1.025 76 V CB -0.691 31.047 31.823 -0.140 0.000 0.656 76 V HN 0.775 nan 8.190 nan 0.000 0.451 77 S N -0.890 114.825 115.700 0.025 0.000 2.428 77 S HA -0.252 4.218 4.470 -0.000 0.000 0.230 77 S C 1.993 176.641 174.600 0.080 0.000 1.014 77 S CA 1.393 59.621 58.200 0.046 0.000 0.957 77 S CB -0.737 62.473 63.200 0.017 0.000 0.784 77 S HN 0.762 nan 8.310 nan 0.000 0.499 78 H N 0.793 119.872 119.070 0.016 0.000 2.321 78 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 78 H C 1.894 177.258 175.328 0.060 0.000 1.087 78 H CA 1.977 58.043 56.048 0.030 0.000 1.319 78 H CB -0.523 29.253 29.762 0.022 0.000 1.379 78 H HN 0.523 nan 8.280 nan 0.000 0.501 79 C N 0.749 120.091 119.300 0.070 0.000 2.413 79 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 79 C C 2.799 177.855 174.990 0.110 0.000 1.265 79 C CA 1.515 60.560 59.018 0.045 0.000 1.752 79 C CB -1.150 26.619 27.740 0.049 0.000 1.998 79 C HN 0.668 nan 8.230 nan 0.000 0.489 80 T N 0.197 114.806 114.554 0.093 0.000 3.007 80 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 80 T C 1.753 176.487 174.700 0.056 0.000 1.107 80 T CA 1.243 63.420 62.100 0.129 0.000 1.118 80 T CB -0.253 68.672 68.868 0.095 0.000 0.889 80 T HN 0.666 nan 8.240 nan 0.000 0.506 81 Q N 0.240 120.022 119.800 -0.031 0.000 2.316 81 Q HA 0.258 4.598 4.340 -0.000 0.000 0.235 81 Q C 0.330 176.232 176.000 -0.164 0.000 0.863 81 Q CA 0.193 55.940 55.803 -0.092 0.000 0.939 81 Q CB 0.669 29.365 28.738 -0.069 0.000 1.108 81 Q HN 0.365 nan 8.270 nan 0.000 0.522 82 S N -0.926 114.638 115.700 -0.227 0.000 2.618 82 S HA 0.469 4.938 4.470 -0.000 0.000 0.277 82 S C 0.137 174.694 174.600 -0.072 0.000 1.138 82 S CA -0.135 57.928 58.200 -0.229 0.000 0.844 82 S CB 1.757 64.667 63.200 -0.483 0.000 1.127 82 S HN 0.124 nan 8.310 nan 0.000 0.474 83 V N 1.103 121.019 119.914 0.003 0.000 3.578 83 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 83 V C 0.022 176.189 176.094 0.120 0.000 1.376 83 V CA 0.046 62.411 62.300 0.109 0.000 1.083 83 V CB -0.673 31.226 31.823 0.127 0.000 0.911 83 V HN 0.544 nan 8.190 nan 0.000 0.433 84 L N 2.864 124.166 121.223 0.131 0.000 2.334 84 L HA 0.512 4.852 4.340 -0.000 0.000 0.277 84 L C -2.080 174.849 176.870 0.097 0.000 1.075 84 L CA -1.978 52.965 54.840 0.170 0.000 0.804 84 L CB 1.317 43.530 42.059 0.258 0.000 1.174 84 L HN 0.026 nan 8.230 nan 0.000 0.438 85 P HA 0.056 nan 4.420 nan 0.000 0.269 85 P C -0.822 176.269 177.300 -0.348 0.000 1.215 85 P CA 0.015 62.899 63.100 -0.359 0.000 0.780 85 P CB 1.309 32.577 31.700 -0.721 0.000 0.898 86 I N 2.508 122.839 120.570 -0.399 0.000 2.355 86 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 86 I C -0.607 175.337 176.117 -0.290 0.000 0.999 86 I CA -1.184 59.856 61.300 -0.432 0.000 1.163 86 I CB 0.297 37.868 38.000 -0.715 0.000 1.316 86 I HN 0.044 nan 8.210 nan 0.000 0.454 87 F N 6.510 126.462 119.950 0.003 0.000 2.429 87 F HA 0.207 4.734 4.527 -0.000 0.000 0.348 87 F C -0.243 175.685 175.800 0.213 0.000 1.109 87 F CA -0.144 57.877 58.000 0.035 0.000 1.232 87 F CB 0.403 39.417 39.000 0.023 0.000 1.157 87 F HN 0.393 nan 8.300 nan 0.000 0.564 88 W N 4.152 125.601 121.300 0.249 0.000 2.598 88 W HA 0.252 4.912 4.660 -0.000 0.000 0.396 88 W C -0.158 176.515 176.519 0.256 0.000 1.142 88 W CA -0.788 56.694 57.345 0.228 0.000 1.568 88 W CB -1.002 28.639 29.460 0.301 0.000 1.637 88 W HN 0.376 nan 8.180 nan 0.000 0.417 89 E N 2.789 123.186 120.200 0.327 0.000 2.312 89 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 89 E C -1.864 174.845 176.600 0.180 0.000 0.894 89 E CA -2.159 54.381 56.400 0.233 0.000 0.773 89 E CB 1.633 31.415 29.700 0.136 0.000 1.241 89 E HN -0.117 nan 8.360 nan 0.000 0.432 90 P HA -0.265 nan 4.420 nan 0.000 0.216 90 P C 1.608 178.959 177.300 0.084 0.000 1.154 90 P CA 2.253 65.449 63.100 0.159 0.000 0.865 90 P CB 0.166 31.828 31.700 -0.063 0.000 0.789 91 S N 0.445 116.157 115.700 0.020 0.000 2.408 91 S HA -0.259 4.211 4.470 -0.000 0.000 0.241 91 S C 1.813 176.377 174.600 -0.060 0.000 1.080 91 S CA 2.180 60.376 58.200 -0.007 0.000 1.109 91 S CB -1.505 61.700 63.200 0.007 0.000 0.966 91 S HN 0.325 nan 8.310 nan 0.000 0.449 92 I N -2.212 118.243 120.570 -0.192 0.000 3.291 92 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 92 I C -0.427 175.444 176.117 -0.410 0.000 1.294 92 I CA -0.183 60.925 61.300 -0.319 0.000 1.428 92 I CB -0.459 37.307 38.000 -0.389 0.000 1.070 92 I HN 0.154 nan 8.210 nan 0.000 0.478 93 Y N 2.653 122.962 120.300 0.016 0.000 2.454 93 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 93 Y C 1.086 177.020 175.900 0.057 0.000 0.970 93 Y CA -0.641 57.480 58.100 0.035 0.000 1.204 93 Y CB 0.735 39.183 38.460 -0.019 0.000 1.122 93 Y HN 0.090 nan 8.280 nan 0.000 0.514 94 Q N 1.100 121.022 119.800 0.203 0.000 2.389 94 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 94 Q C 0.936 177.067 176.000 0.217 0.000 0.956 94 Q CA 0.833 56.738 55.803 0.168 0.000 0.871 94 Q CB -0.062 28.726 28.738 0.084 0.000 0.990 94 Q HN 0.707 nan 8.270 nan 0.000 0.554 95 T N -1.259 113.393 114.554 0.164 0.000 2.847 95 T HA 0.291 4.641 4.350 -0.000 0.000 0.279 95 T C 1.017 175.731 174.700 0.024 0.000 0.984 95 T CA -0.580 61.558 62.100 0.063 0.000 0.988 95 T CB 1.524 70.410 68.868 0.030 0.000 1.040 95 T HN 0.004 nan 8.240 nan 0.000 0.528 96 R N 0.001 120.375 120.500 -0.211 0.000 2.236 96 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 96 R C 2.036 178.344 176.300 0.014 0.000 1.036 96 R CA 0.554 56.468 56.100 -0.310 0.000 1.001 96 R CB -0.110 29.979 30.300 -0.350 0.000 0.896 96 R HN 0.609 nan 8.270 nan 0.000 0.464 97 K N 0.634 121.059 120.400 0.041 0.000 2.147 97 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 97 K C 1.950 178.639 176.600 0.149 0.000 1.049 97 K CA 1.286 57.630 56.287 0.094 0.000 0.936 97 K CB 0.034 32.567 32.500 0.055 0.000 0.722 97 K HN 0.234 nan 8.250 nan 0.000 0.446 98 Q N -1.049 118.862 119.800 0.185 0.000 2.250 98 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 98 Q C 1.622 177.853 176.000 0.384 0.000 0.941 98 Q CA 0.611 56.592 55.803 0.296 0.000 0.872 98 Q CB -0.049 28.858 28.738 0.283 0.000 0.965 98 Q HN 0.385 nan 8.270 nan 0.000 0.480 99 H N 1.598 120.762 119.070 0.156 0.000 2.394 99 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 99 H C 1.890 177.286 175.328 0.114 0.000 1.113 99 H CA 2.019 58.131 56.048 0.107 0.000 1.277 99 H CB 0.067 29.879 29.762 0.084 0.000 1.370 99 H HN 0.533 nan 8.280 nan 0.000 0.506 100 E N -1.145 119.209 120.200 0.256 0.000 2.251 100 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 100 E C 1.874 178.544 176.600 0.117 0.000 0.964 100 E CA 0.122 56.627 56.400 0.174 0.000 0.868 100 E CB -0.606 29.202 29.700 0.179 0.000 0.828 100 E HN 0.327 nan 8.360 nan 0.000 0.481 101 F N 2.123 122.042 119.950 -0.052 0.000 2.043 101 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 101 F C 1.910 177.624 175.800 -0.142 0.000 1.118 101 F CA 1.977 59.808 58.000 -0.281 0.000 1.202 101 F CB -0.669 38.094 39.000 -0.395 0.000 0.965 101 F HN 0.127 nan 8.300 nan 0.000 0.482 102 F N 1.637 121.272 119.950 -0.524 0.000 2.043 102 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 102 F C 2.285 177.774 175.800 -0.519 0.000 1.118 102 F CA 2.535 60.071 58.000 -0.774 0.000 1.202 102 F CB -1.124 37.186 39.000 -1.151 0.000 0.965 102 F HN 0.210 nan 8.300 nan 0.000 0.482 103 E N -0.022 119.874 120.200 -0.506 0.000 2.136 103 E HA -0.324 4.026 4.350 -0.000 0.000 0.208 103 E C 2.086 178.390 176.600 -0.493 0.000 1.035 103 E CA 2.252 58.357 56.400 -0.491 0.000 0.838 103 E CB -0.398 29.236 29.700 -0.110 0.000 0.748 103 E HN 0.659 nan 8.360 nan 0.000 0.459 104 E N 0.242 120.259 120.200 -0.305 0.000 2.028 104 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 104 E C 2.151 178.477 176.600 -0.456 0.000 0.984 104 E CA 0.764 57.086 56.400 -0.130 0.000 0.800 104 E CB -0.175 29.720 29.700 0.326 0.000 0.758 104 E HN 0.274 nan 8.360 nan 0.000 0.448 105 A N 1.089 123.424 122.820 -0.808 0.000 1.927 105 A HA -0.318 4.001 4.320 -0.000 0.000 0.220 105 A C 2.283 179.250 177.584 -1.028 0.000 1.185 105 A CA 2.255 53.437 52.037 -1.425 0.000 0.639 105 A CB -1.000 17.290 19.000 -1.183 0.000 0.820 105 A HN 0.272 nan 8.150 nan 0.000 0.451 106 S N -0.442 114.716 115.700 -0.903 0.000 2.359 106 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 106 S C 2.189 176.467 174.600 -0.536 0.000 1.035 106 S CA 1.769 59.515 58.200 -0.755 0.000 1.018 106 S CB -0.590 62.004 63.200 -1.010 0.000 0.876 106 S HN 1.003 nan 8.310 nan 0.000 0.448 107 A N 1.112 123.655 122.820 -0.462 0.000 1.940 107 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 107 A C 2.222 179.623 177.584 -0.304 0.000 1.176 107 A CA 1.772 53.625 52.037 -0.306 0.000 0.631 107 A CB -1.129 17.743 19.000 -0.212 0.000 0.814 107 A HN 0.901 nan 8.150 nan 0.000 0.446 108 A N -1.944 120.615 122.820 -0.436 0.000 2.302 108 A HA 0.434 4.754 4.320 -0.000 0.000 0.219 108 A C 1.689 178.984 177.584 -0.482 0.000 1.243 108 A CA 1.082 52.860 52.037 -0.433 0.000 0.856 108 A CB -1.008 17.636 19.000 -0.592 0.000 0.893 108 A HN 1.875 nan 8.150 nan 0.000 0.491 109 G N -1.198 107.338 108.800 -0.441 0.000 2.175 109 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 109 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 109 G C 0.084 174.774 174.900 -0.351 0.000 0.982 109 G CA 0.170 45.063 45.100 -0.344 0.000 0.641 109 G HN 0.504 nan 8.290 nan 0.000 0.527 110 L N 1.139 122.068 121.223 -0.491 0.000 2.282 110 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 110 L C 1.272 178.009 176.870 -0.223 0.000 1.075 110 L CA -0.258 54.394 54.840 -0.313 0.000 0.839 110 L CB 1.191 42.932 42.059 -0.530 0.000 1.219 110 L HN 0.130 nan 8.230 nan 0.000 0.434 111 V N 3.469 123.340 119.914 -0.071 0.000 3.444 111 V HA 0.235 4.355 4.120 -0.000 0.000 0.210 111 V C -0.150 176.030 176.094 0.145 0.000 1.217 111 V CA 0.144 62.367 62.300 -0.128 0.000 1.302 111 V CB 0.431 31.964 31.823 -0.482 0.000 1.341 111 V HN 0.445 nan 8.190 nan 0.000 0.522 112 Y N 1.639 122.087 120.300 0.247 0.000 2.299 112 Y HA 0.805 5.355 4.550 -0.000 0.000 0.326 112 Y C 0.756 176.686 175.900 0.051 0.000 1.164 112 Y CA -0.101 58.119 58.100 0.201 0.000 1.234 112 Y CB 0.750 39.273 38.460 0.103 0.000 1.219 112 Y HN 0.627 nan 8.280 nan 0.000 0.497 113 G N 1.286 110.042 108.800 -0.072 0.000 2.336 113 G HA2 0.479 4.439 3.960 -0.000 0.000 0.286 113 G HA3 0.479 4.439 3.960 -0.000 0.000 0.286 113 G C -2.286 171.905 174.900 -1.182 0.000 1.269 113 G CA -0.607 44.020 45.100 -0.789 0.000 0.873 113 G HN 0.676 nan 8.290 nan 0.000 0.494 114 L N -3.116 117.284 121.223 -1.372 0.000 2.568 114 L HA 0.967 5.307 4.340 -0.000 0.000 0.257 114 L C -0.461 176.192 176.870 -0.362 0.000 1.024 114 L CA -1.405 52.916 54.840 -0.864 0.000 0.854 114 L CB 0.755 42.482 42.059 -0.552 0.000 1.460 114 L HN 0.653 nan 8.230 nan 0.000 0.409 115 T N 2.177 116.730 114.554 -0.002 0.000 2.824 115 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 115 T C -0.292 174.353 174.700 -0.091 0.000 0.993 115 T CA -0.344 61.827 62.100 0.117 0.000 0.967 115 T CB 1.315 70.374 68.868 0.319 0.000 0.960 115 T HN 0.533 nan 8.240 nan 0.000 0.441 116 M N 4.376 123.899 119.600 -0.130 0.000 2.129 116 M HA 0.340 4.820 4.480 -0.000 0.000 0.348 116 M C -2.493 173.743 176.300 -0.107 0.000 1.116 116 M CA -2.564 52.617 55.300 -0.198 0.000 1.022 116 M CB 1.178 33.608 32.600 -0.283 0.000 1.599 116 M HN 0.199 nan 8.290 nan 0.000 0.449 117 P HA 0.313 nan 4.420 nan 0.000 0.272 117 P C -1.096 176.130 177.300 -0.123 0.000 1.223 117 P CA -0.198 62.864 63.100 -0.062 0.000 0.784 117 P CB 0.512 32.231 31.700 0.033 0.000 0.923 118 L N 3.058 124.119 121.223 -0.270 0.000 2.381 118 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 118 L C -0.098 176.476 176.870 -0.493 0.000 0.988 118 L CA -0.486 54.206 54.840 -0.246 0.000 0.824 118 L CB 1.580 43.525 42.059 -0.190 0.000 1.263 118 L HN 0.412 nan 8.230 nan 0.000 0.410 119 H N 2.584 121.644 119.070 -0.016 0.000 2.991 119 H HA 0.311 4.867 4.556 -0.000 0.000 0.304 119 H C 0.104 175.427 175.328 -0.008 0.000 1.040 119 H CA -0.443 55.595 56.048 -0.016 0.000 1.410 119 H CB 1.995 31.748 29.762 -0.015 0.000 1.529 119 H HN 0.811 nan 8.280 nan 0.000 0.509 120 G N 0.692 109.521 108.800 0.048 0.000 2.599 120 G HA2 0.301 4.261 3.960 -0.000 0.000 0.264 120 G HA3 0.301 4.261 3.960 -0.000 0.000 0.264 120 G C 0.886 175.806 174.900 0.033 0.000 1.200 120 G CA 0.090 45.208 45.100 0.030 0.000 0.896 120 G HN 0.623 nan 8.290 nan 0.000 0.536 121 A N -0.267 122.561 122.820 0.014 0.000 2.167 121 A HA 0.117 4.436 4.320 -0.000 0.000 0.214 121 A C 2.076 179.660 177.584 -0.001 0.000 1.151 121 A CA 0.718 52.758 52.037 0.006 0.000 0.735 121 A CB -0.054 18.944 19.000 -0.004 0.000 0.802 121 A HN 0.339 nan 8.150 nan 0.000 0.467 122 R N -1.014 119.483 120.500 -0.006 0.000 2.515 122 R HA 0.304 4.644 4.340 -0.000 0.000 0.294 122 R C 1.145 177.439 176.300 -0.009 0.000 1.021 122 R CA 0.285 56.376 56.100 -0.014 0.000 1.081 122 R CB -0.559 29.726 30.300 -0.026 0.000 1.263 122 R HN 0.633 nan 8.270 nan 0.000 0.557 123 G N 0.433 109.236 108.800 0.006 0.000 2.162 123 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 123 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 123 G C -0.274 174.633 174.900 0.012 0.000 0.976 123 G CA 0.230 45.341 45.100 0.018 0.000 0.655 123 G HN 0.395 nan 8.290 nan 0.000 0.533 124 E N -0.679 119.516 120.200 -0.009 0.000 2.437 124 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 124 E C 0.196 176.757 176.600 -0.066 0.000 1.030 124 E CA -0.031 56.344 56.400 -0.041 0.000 0.934 124 E CB 1.058 30.730 29.700 -0.047 0.000 0.943 124 E HN 0.545 nan 8.360 nan 0.000 0.444 125 L N 1.336 122.490 121.223 -0.116 0.000 2.410 125 L HA 0.804 5.144 4.340 -0.000 0.000 0.270 125 L C -0.222 176.514 176.870 -0.223 0.000 0.983 125 L CA 0.072 54.787 54.840 -0.207 0.000 0.822 125 L CB 1.739 43.731 42.059 -0.111 0.000 1.285 125 L HN 0.535 nan 8.230 nan 0.000 0.409 126 G N 2.582 111.201 108.800 -0.303 0.000 2.554 126 G HA2 0.845 4.805 3.960 -0.000 0.000 0.306 126 G HA3 0.845 4.805 3.960 -0.000 0.000 0.306 126 G C -2.144 172.614 174.900 -0.238 0.000 1.320 126 G CA -0.172 44.773 45.100 -0.258 0.000 0.800 126 G HN 1.052 nan 8.290 nan 0.000 0.481 127 A N -1.056 121.621 122.820 -0.239 0.000 2.515 127 A HA 0.763 5.082 4.320 -0.000 0.000 0.298 127 A C -1.858 175.623 177.584 -0.172 0.000 1.059 127 A CA -0.571 51.376 52.037 -0.150 0.000 0.698 127 A CB 2.018 20.991 19.000 -0.045 0.000 1.289 127 A HN 1.688 nan 8.150 nan 0.000 0.404 128 L N 1.533 122.713 121.223 -0.073 0.000 2.298 128 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 128 L C -0.514 176.365 176.870 0.015 0.000 1.013 128 L CA 0.196 55.041 54.840 0.008 0.000 0.824 128 L CB 1.446 43.544 42.059 0.066 0.000 1.221 128 L HN 0.527 nan 8.230 nan 0.000 0.418 129 S N 5.762 121.512 115.700 0.083 0.000 2.472 129 S HA 0.853 5.322 4.470 -0.000 0.000 0.303 129 S C -0.905 173.825 174.600 0.215 0.000 1.099 129 S CA -0.447 57.904 58.200 0.252 0.000 1.077 129 S CB 1.375 64.886 63.200 0.518 0.000 1.031 129 S HN 0.460 nan 8.310 nan 0.000 0.487 130 L N 2.571 123.820 121.223 0.044 0.000 2.438 130 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 130 L C 0.109 176.921 176.870 -0.097 0.000 0.972 130 L CA -0.378 54.416 54.840 -0.076 0.000 0.831 130 L CB 2.133 43.798 42.059 -0.657 0.000 1.273 130 L HN 0.716 nan 8.230 nan 0.000 0.405 131 S N 1.775 117.558 115.700 0.137 0.000 2.654 131 S HA 0.895 5.365 4.470 -0.000 0.000 0.283 131 S C -0.455 174.248 174.600 0.172 0.000 1.180 131 S CA -0.727 57.519 58.200 0.077 0.000 1.021 131 S CB 1.947 65.278 63.200 0.219 0.000 1.018 131 S HN 0.268 nan 8.310 nan 0.000 0.532 132 V N 1.804 121.794 119.914 0.127 0.000 2.483 132 V HA 0.412 4.532 4.120 -0.000 0.000 0.297 132 V C -0.338 175.805 176.094 0.082 0.000 1.027 132 V CA -0.702 61.642 62.300 0.073 0.000 0.855 132 V CB 1.345 33.230 31.823 0.103 0.000 0.995 132 V HN 0.981 nan 8.190 nan 0.000 0.424 133 E N 3.204 123.383 120.200 -0.035 0.000 2.223 133 E HA 0.676 5.026 4.350 -0.000 0.000 0.282 133 E C -0.053 176.549 176.600 0.003 0.000 1.046 133 E CA -0.003 56.394 56.400 -0.005 0.000 0.857 133 E CB 1.475 31.140 29.700 -0.058 0.000 1.055 133 E HN 0.911 nan 8.360 nan 0.000 0.409 134 A N 3.221 126.131 122.820 0.152 0.000 2.601 134 A HA 0.222 4.542 4.320 -0.000 0.000 0.291 134 A C 0.220 177.920 177.584 0.193 0.000 1.075 134 A CA -0.682 51.411 52.037 0.093 0.000 0.671 134 A CB 1.074 20.058 19.000 -0.028 0.000 1.277 134 A HN 0.625 nan 8.150 nan 0.000 0.417 135 E N 0.688 120.931 120.200 0.072 0.000 2.005 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 135 E C 0.666 177.344 176.600 0.131 0.000 1.010 135 E CA 1.907 58.356 56.400 0.081 0.000 0.825 135 E CB -0.026 29.686 29.700 0.020 0.000 0.769 135 E HN 0.771 nan 8.360 nan 0.000 0.456 136 N N -1.154 117.531 118.700 -0.026 0.000 2.469 136 N HA 0.164 4.904 4.740 -0.000 0.000 0.286 136 N C 0.236 175.434 175.510 -0.520 0.000 1.275 136 N CA -0.593 52.403 53.050 -0.091 0.000 0.790 136 N CB 1.373 39.834 38.487 -0.043 0.000 1.446 136 N HN -0.101 nan 8.380 nan 0.000 0.501 137 R N -0.005 120.209 120.500 -0.476 0.000 2.152 137 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 137 R C 1.736 177.828 176.300 -0.346 0.000 1.117 137 R CA 1.559 57.305 56.100 -0.590 0.000 0.981 137 R CB -0.407 29.825 30.300 -0.114 0.000 0.870 137 R HN 0.727 nan 8.270 nan 0.000 0.451 138 A N 0.865 123.555 122.820 -0.217 0.000 1.855 138 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 138 A C 1.979 179.481 177.584 -0.136 0.000 1.191 138 A CA 1.392 53.344 52.037 -0.141 0.000 0.613 138 A CB -0.532 18.414 19.000 -0.090 0.000 0.829 138 A HN 0.454 nan 8.150 nan 0.000 0.442 139 E N -0.359 119.757 120.200 -0.140 0.000 2.150 139 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 139 E C 2.199 178.755 176.600 -0.074 0.000 0.985 139 E CA 0.742 57.087 56.400 -0.090 0.000 0.814 139 E CB -0.189 29.468 29.700 -0.072 0.000 0.752 139 E HN 0.552 nan 8.360 nan 0.000 0.466 140 A N 1.676 124.387 122.820 -0.182 0.000 1.883 140 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 140 A C 1.870 179.460 177.584 0.010 0.000 1.186 140 A CA 1.701 53.674 52.037 -0.107 0.000 0.624 140 A CB -0.559 18.252 19.000 -0.315 0.000 0.822 140 A HN 0.243 nan 8.150 nan 0.000 0.444 141 N N -0.477 118.174 118.700 -0.082 0.000 2.084 141 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 141 N C 1.842 177.313 175.510 -0.065 0.000 1.030 141 N CA 1.471 54.461 53.050 -0.100 0.000 0.849 141 N CB -0.504 37.889 38.487 -0.158 0.000 1.012 141 N HN 0.540 nan 8.380 nan 0.000 0.423 142 R N 0.052 120.523 120.500 -0.048 0.000 2.113 142 R HA -0.161 4.178 4.340 -0.000 0.000 0.244 142 R C 2.164 178.465 176.300 0.000 0.000 1.142 142 R CA 1.529 57.613 56.100 -0.028 0.000 0.953 142 R CB -0.477 29.811 30.300 -0.019 0.000 0.860 142 R HN 0.232 nan 8.270 nan 0.000 0.438 143 F N 0.398 120.297 119.950 -0.085 0.000 2.102 143 F HA -0.178 4.349 4.527 0.000 0.000 0.298 143 F C 2.010 177.772 175.800 -0.063 0.000 1.105 143 F CA 1.683 59.627 58.000 -0.093 0.000 1.239 143 F CB -0.124 38.795 39.000 -0.134 0.000 0.991 143 F HN -0.019 nan 8.300 nan 0.000 0.474 144 M N -0.090 119.461 119.600 -0.082 0.000 2.229 144 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 144 M C 2.226 178.492 176.300 -0.056 0.000 1.063 144 M CA 1.724 56.998 55.300 -0.043 0.000 1.114 144 M CB -0.572 32.192 32.600 0.273 0.000 1.387 144 M HN 0.285 nan 8.290 nan 0.000 0.420 145 E N 0.570 120.727 120.200 -0.070 0.000 2.085 145 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 145 E C 1.956 178.515 176.600 -0.067 0.000 0.994 145 E CA 1.889 58.266 56.400 -0.038 0.000 0.801 145 E CB 0.080 29.746 29.700 -0.057 0.000 0.743 145 E HN 0.505 nan 8.360 nan 0.000 0.453 146 S N -0.238 115.363 115.700 -0.166 0.000 2.423 146 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 146 S C 1.890 176.387 174.600 -0.172 0.000 1.014 146 S CA 1.180 59.279 58.200 -0.168 0.000 0.965 146 S CB 0.077 63.163 63.200 -0.190 0.000 0.785 146 S HN 0.307 nan 8.310 nan 0.000 0.495 147 V N -2.774 116.992 119.914 -0.246 0.000 3.556 147 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 147 V C 1.744 177.883 176.094 0.076 0.000 1.422 147 V CA -0.084 62.136 62.300 -0.133 0.000 1.038 147 V CB -0.385 31.261 31.823 -0.295 0.000 0.850 147 V HN 0.263 nan 8.190 nan 0.000 0.437 148 L N 1.735 123.030 121.223 0.120 0.000 2.010 148 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 148 L C 0.062 177.141 176.870 0.349 0.000 1.077 148 L CA 2.975 57.980 54.840 0.275 0.000 0.773 148 L CB -1.733 40.520 42.059 0.323 0.000 0.892 148 L HN 0.312 nan 8.230 nan 0.000 0.436 149 P HA -0.107 nan 4.420 nan 0.000 0.215 149 P C 1.663 179.126 177.300 0.272 0.000 1.157 149 P CA 1.854 65.091 63.100 0.227 0.000 0.868 149 P CB -0.205 31.562 31.700 0.112 0.000 0.788 150 T N 0.329 115.023 114.554 0.234 0.000 2.708 150 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 150 T C 1.708 176.615 174.700 0.345 0.000 1.037 150 T CA 1.134 63.404 62.100 0.283 0.000 1.146 150 T CB -1.052 67.939 68.868 0.206 0.000 0.865 150 T HN 0.007 nan 8.240 nan 0.000 0.435 151 L N 0.193 121.594 121.223 0.297 0.000 2.079 151 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 151 L C 2.146 179.146 176.870 0.218 0.000 1.081 151 L CA 1.542 56.522 54.840 0.234 0.000 0.752 151 L CB -0.744 41.418 42.059 0.172 0.000 0.896 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 W N -0.195 121.178 121.300 0.121 0.000 2.358 152 W HA -0.210 4.451 4.660 0.000 0.000 0.303 152 W C 2.380 178.951 176.519 0.087 0.000 1.208 152 W CA 1.817 59.216 57.345 0.090 0.000 1.274 152 W CB -0.296 29.209 29.460 0.076 0.000 1.138 152 W HN 0.257 nan 8.180 nan 0.000 0.515 153 M N -0.579 119.244 119.600 0.370 0.000 2.132 153 M HA -0.234 4.246 4.480 -0.000 0.000 0.263 153 M C 2.166 178.566 176.300 0.167 0.000 1.065 153 M CA 1.231 56.661 55.300 0.217 0.000 1.122 153 M CB -1.045 31.654 32.600 0.164 0.000 1.365 153 M HN -0.128 nan 8.290 nan 0.000 0.411 154 L N 1.645 123.055 121.223 0.312 0.000 2.012 154 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 154 L C 2.341 179.363 176.870 0.254 0.000 1.073 154 L CA 2.220 57.305 54.840 0.408 0.000 0.748 154 L CB -0.757 41.560 42.059 0.429 0.000 0.891 154 L HN 0.269 nan 8.230 nan 0.000 0.431 155 K N -1.196 119.302 120.400 0.164 0.000 2.103 155 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 155 K C 1.645 178.333 176.600 0.147 0.000 1.048 155 K CA 2.052 58.412 56.287 0.121 0.000 0.930 155 K CB -0.928 31.559 32.500 -0.021 0.000 0.716 155 K HN 0.343 nan 8.250 nan 0.000 0.444 156 D N -0.383 120.079 120.400 0.102 0.000 2.162 156 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 156 D C 1.776 178.061 176.300 -0.025 0.000 0.967 156 D CA 0.949 54.966 54.000 0.028 0.000 0.840 156 D CB -0.311 40.467 40.800 -0.036 0.000 0.972 156 D HN 0.239 nan 8.370 nan 0.000 0.482 157 Y N 1.613 121.899 120.300 -0.023 0.000 2.165 157 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 157 Y C 2.484 178.483 175.900 0.165 0.000 1.155 157 Y CA 1.280 59.380 58.100 -0.000 0.000 1.164 157 Y CB -0.574 37.794 38.460 -0.153 0.000 0.978 157 Y HN -0.081 nan 8.280 nan 0.000 0.513 158 A N 0.064 123.103 122.820 0.365 0.000 1.851 158 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 158 A C 2.210 180.112 177.584 0.531 0.000 1.195 158 A CA 1.931 54.228 52.037 0.434 0.000 0.622 158 A CB -1.292 17.900 19.000 0.321 0.000 0.831 158 A HN 0.441 nan 8.150 nan 0.000 0.444 159 L N -0.526 120.970 121.223 0.454 0.000 2.013 159 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 159 L C 2.474 179.467 176.870 0.203 0.000 1.073 159 L CA 2.960 58.017 54.840 0.362 0.000 0.753 159 L CB -0.887 41.291 42.059 0.198 0.000 0.890 159 L HN 0.506 nan 8.230 nan 0.000 0.432 160 Q N -0.543 119.335 119.800 0.131 0.000 2.084 160 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 160 Q C 2.300 178.334 176.000 0.056 0.000 0.978 160 Q CA 2.244 58.081 55.803 0.057 0.000 0.844 160 Q CB -0.282 28.450 28.738 -0.010 0.000 0.898 160 Q HN 0.791 nan 8.270 nan 0.000 0.426 161 S N -1.342 114.444 115.700 0.144 0.000 2.377 161 S HA 0.025 4.495 4.470 -0.000 0.000 0.223 161 S C 2.103 176.533 174.600 -0.283 0.000 1.030 161 S CA 0.634 58.879 58.200 0.075 0.000 0.970 161 S CB -1.127 62.306 63.200 0.388 0.000 0.830 161 S HN 0.489 nan 8.310 nan 0.000 0.473 162 G N 2.157 110.779 108.800 -0.297 0.000 2.491 162 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 162 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 162 G C 1.687 176.285 174.900 -0.502 0.000 1.180 162 G CA 1.201 45.790 45.100 -0.852 0.000 0.774 162 G HN 0.772 nan 8.290 nan 0.000 0.562 163 A N 0.783 123.500 122.820 -0.172 0.000 1.972 163 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 163 A C 2.701 180.146 177.584 -0.231 0.000 1.169 163 A CA 2.091 54.031 52.037 -0.163 0.000 0.635 163 A CB -1.068 17.896 19.000 -0.060 0.000 0.810 163 A HN 0.606 nan 8.150 nan 0.000 0.446 164 G N 0.743 109.408 108.800 -0.225 0.000 2.514 164 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 164 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 164 G C 1.395 176.133 174.900 -0.270 0.000 1.198 164 G CA 1.454 46.431 45.100 -0.204 0.000 0.780 164 G HN 0.792 nan 8.290 nan 0.000 0.565 165 L N -0.710 120.268 121.223 -0.408 0.000 2.446 165 L HA 0.632 4.972 4.340 -0.000 0.000 0.219 165 L C 1.667 178.231 176.870 -0.511 0.000 1.116 165 L CA 0.447 55.041 54.840 -0.410 0.000 0.844 165 L CB -0.520 41.301 42.059 -0.396 0.000 0.970 165 L HN 0.223 nan 8.230 nan 0.000 0.457 166 A N 0.000 122.386 122.820 -0.723 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 51.532 52.037 -0.842 0.000 0.836 166 A CB 0.000 18.199 19.000 -1.336 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486