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 2e99_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIMD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSSXXXX XXXXXXSALM ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEM LNQHVCMHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF ANRERRF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 175.030 174.900 0.216 0.000 0.946 17 G CA 0.000 45.213 45.100 0.189 0.000 0.502 18 C N 3.341 122.713 119.300 0.119 0.000 2.464 18 C HA 0.502 4.961 4.460 -0.000 0.000 0.370 18 C C 1.757 176.692 174.990 -0.092 0.000 1.267 18 C CA -0.289 58.616 59.018 -0.189 0.000 1.781 18 C CB -0.493 27.040 27.740 -0.344 0.000 2.431 18 C HN 0.865 nan 8.230 nan 0.000 0.556 19 R N 1.568 122.030 120.500 -0.064 0.000 2.195 19 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 19 R C 0.428 176.756 176.300 0.047 0.000 0.990 19 R CA 0.329 56.429 56.100 -0.001 0.000 1.048 19 R CB 0.163 30.479 30.300 0.027 0.000 0.997 19 R HN 0.841 nan 8.270 nan 0.000 0.502 20 H N 0.410 119.434 119.070 -0.077 0.000 2.924 20 H HA 0.371 4.927 4.556 -0.000 0.000 0.333 20 H C -1.558 173.737 175.328 -0.055 0.000 0.979 20 H CA -0.818 55.205 56.048 -0.041 0.000 1.326 20 H CB 1.417 31.162 29.762 -0.029 0.000 1.600 20 H HN -0.192 nan 8.280 nan 0.000 0.520 21 V N 3.813 123.902 119.914 0.291 0.000 2.513 21 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 21 V C -0.138 176.061 176.094 0.174 0.000 1.035 21 V CA -0.505 61.888 62.300 0.156 0.000 0.889 21 V CB 1.340 33.313 31.823 0.250 0.000 0.988 21 V HN 0.868 nan 8.190 nan 0.000 0.440 22 A N 5.779 128.627 122.820 0.047 0.000 2.355 22 A HA 0.919 5.239 4.320 -0.000 0.000 0.317 22 A C -0.929 176.710 177.584 0.092 0.000 1.094 22 A CA -0.536 51.572 52.037 0.117 0.000 0.764 22 A CB 0.982 20.006 19.000 0.040 0.000 1.230 22 A HN 0.745 nan 8.150 nan 0.000 0.448 23 I N 2.691 123.292 120.570 0.051 0.000 2.466 23 I HA 0.318 4.487 4.170 -0.000 0.000 0.289 23 I C -0.807 175.157 176.117 -0.255 0.000 1.026 23 I CA -0.360 60.848 61.300 -0.153 0.000 1.078 23 I CB 1.971 39.772 38.000 -0.331 0.000 1.249 23 I HN 0.525 nan 8.210 nan 0.000 0.429 24 I N 6.594 127.027 120.570 -0.228 0.000 2.291 24 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 24 I C 0.001 175.924 176.117 -0.324 0.000 1.064 24 I CA -0.097 61.053 61.300 -0.249 0.000 1.269 24 I CB 0.602 38.541 38.000 -0.101 0.000 1.418 24 I HN 0.426 nan 8.210 nan 0.000 0.485 25 M N 6.056 125.350 119.600 -0.510 0.000 2.146 25 M HA 0.250 4.730 4.480 -0.000 0.000 0.352 25 M C -0.662 175.452 176.300 -0.311 0.000 1.343 25 M CA 0.338 55.172 55.300 -0.776 0.000 1.115 25 M CB 0.583 32.312 32.600 -1.451 0.000 1.657 25 M HN 0.411 nan 8.290 nan 0.000 0.471 26 D N 1.233 121.590 120.400 -0.072 0.000 2.736 26 D HA 0.612 5.252 4.640 -0.000 0.000 0.223 26 D C 0.203 176.612 176.300 0.181 0.000 1.231 26 D CA 0.542 54.593 54.000 0.084 0.000 0.818 26 D CB 1.848 42.666 40.800 0.030 0.000 1.587 26 D HN 0.688 nan 8.370 nan 0.000 0.463 27 G N 2.426 111.348 108.800 0.204 0.000 2.205 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 27 G C 0.939 175.995 174.900 0.261 0.000 1.004 27 G CA 0.205 45.440 45.100 0.225 0.000 0.670 27 G HN 0.443 nan 8.290 nan 0.000 0.496 28 N N 1.070 119.916 118.700 0.244 0.000 2.084 28 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 28 N C 2.361 178.028 175.510 0.262 0.000 1.030 28 N CA 1.983 55.177 53.050 0.239 0.000 0.849 28 N CB -0.697 37.929 38.487 0.232 0.000 1.012 28 N HN 0.544 nan 8.380 nan 0.000 0.423 29 G N 0.845 109.759 108.800 0.189 0.000 2.402 29 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 29 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 29 G C 1.659 176.659 174.900 0.167 0.000 1.162 29 G CA 0.459 45.642 45.100 0.138 0.000 0.777 29 G HN 0.280 nan 8.290 nan 0.000 0.539 30 R N -0.939 119.671 120.500 0.183 0.000 2.096 30 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 30 R C 2.227 178.645 176.300 0.196 0.000 1.127 30 R CA 1.476 57.671 56.100 0.158 0.000 0.968 30 R CB -0.420 29.971 30.300 0.152 0.000 0.861 30 R HN 0.506 nan 8.270 nan 0.000 0.440 31 W N 0.757 122.104 121.300 0.078 0.000 2.355 31 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 31 W C 2.057 178.636 176.519 0.100 0.000 1.206 31 W CA 2.136 59.532 57.345 0.084 0.000 1.284 31 W CB -0.365 29.149 29.460 0.089 0.000 1.145 31 W HN 0.196 nan 8.180 nan 0.000 0.502 32 A N 0.374 123.425 122.820 0.384 0.000 1.902 32 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 32 A C 2.050 179.638 177.584 0.008 0.000 1.181 32 A CA 2.021 54.206 52.037 0.247 0.000 0.623 32 A CB -0.988 18.194 19.000 0.304 0.000 0.818 32 A HN 0.378 nan 8.150 nan 0.000 0.443 33 K N -0.108 120.305 120.400 0.022 0.000 2.063 33 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 33 K C 2.007 178.555 176.600 -0.085 0.000 1.048 33 K CA 1.721 57.993 56.287 -0.025 0.000 0.928 33 K CB -0.183 32.319 32.500 0.004 0.000 0.713 33 K HN 0.441 nan 8.250 nan 0.000 0.442 34 K N 0.031 120.363 120.400 -0.112 0.000 2.147 34 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 34 K C 2.018 178.473 176.600 -0.241 0.000 1.049 34 K CA 1.062 57.254 56.287 -0.159 0.000 0.936 34 K CB 0.087 32.488 32.500 -0.166 0.000 0.722 34 K HN 0.201 nan 8.250 nan 0.000 0.446 35 Q N -0.647 118.938 119.800 -0.358 0.000 2.451 35 Q HA 0.013 4.353 4.340 -0.000 0.000 0.206 35 Q C 0.907 176.744 176.000 -0.273 0.000 0.947 35 Q CA 0.804 56.372 55.803 -0.392 0.000 0.937 35 Q CB 0.765 29.153 28.738 -0.583 0.000 1.025 35 Q HN 0.537 nan 8.270 nan 0.000 0.511 36 G N 1.548 110.227 108.800 -0.202 0.000 2.176 36 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 36 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 36 G C 0.017 174.806 174.900 -0.185 0.000 1.024 36 G CA 0.337 45.341 45.100 -0.160 0.000 0.755 36 G HN 0.085 nan 8.290 nan 0.000 0.507 37 K N -0.322 119.962 120.400 -0.193 0.000 2.313 37 K HA 0.711 5.031 4.320 -0.000 0.000 0.235 37 K C 1.106 177.674 176.600 -0.053 0.000 1.035 37 K CA -0.946 55.211 56.287 -0.216 0.000 0.868 37 K CB 1.588 33.789 32.500 -0.499 0.000 1.232 37 K HN 0.537 nan 8.250 nan 0.000 0.459 38 I N -1.941 118.620 120.570 -0.016 0.000 2.764 38 I HA 0.252 4.422 4.170 -0.000 0.000 0.294 38 I C 1.662 177.822 176.117 0.071 0.000 1.045 38 I CA -0.538 60.778 61.300 0.026 0.000 1.340 38 I CB 0.791 38.801 38.000 0.017 0.000 1.436 38 I HN 0.567 nan 8.210 nan 0.000 0.567 39 R N 3.209 123.704 120.500 -0.009 0.000 2.119 39 R HA -0.240 4.100 4.340 -0.000 0.000 0.246 39 R C 2.063 178.195 176.300 -0.280 0.000 1.146 39 R CA 2.358 58.370 56.100 -0.147 0.000 0.962 39 R CB -0.580 29.620 30.300 -0.167 0.000 0.863 39 R HN 0.948 nan 8.270 nan 0.000 0.442 40 A N -0.150 122.620 122.820 -0.084 0.000 1.978 40 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 40 A C 1.962 179.615 177.584 0.116 0.000 1.170 40 A CA 1.344 53.401 52.037 0.033 0.000 0.636 40 A CB -0.743 18.314 19.000 0.096 0.000 0.810 40 A HN 0.548 nan 8.150 nan 0.000 0.448 41 F N 0.851 120.815 119.950 0.024 0.000 2.186 41 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 41 F C 2.280 178.199 175.800 0.198 0.000 1.090 41 F CA 1.289 59.359 58.000 0.116 0.000 1.307 41 F CB -0.573 38.503 39.000 0.127 0.000 1.019 41 F HN 0.205 nan 8.300 nan 0.000 0.489 42 G N -1.526 107.400 108.800 0.210 0.000 2.403 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 42 G C 1.399 176.320 174.900 0.036 0.000 1.154 42 G CA 0.846 46.048 45.100 0.171 0.000 0.784 42 G HN 0.506 nan 8.290 nan 0.000 0.538 43 H N 0.057 119.146 119.070 0.031 0.000 2.321 43 H HA -0.000 4.555 4.556 -0.001 0.000 0.300 43 H C 2.604 177.899 175.328 -0.055 0.000 1.087 43 H CA 0.955 57.000 56.048 -0.005 0.000 1.319 43 H CB 0.252 30.017 29.762 0.006 0.000 1.379 43 H HN 0.077 nan 8.280 nan 0.000 0.501 44 K N 0.743 121.164 120.400 0.036 0.000 2.032 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 44 K C 2.380 178.875 176.600 -0.176 0.000 1.048 44 K CA 1.082 57.328 56.287 -0.067 0.000 0.927 44 K CB -0.388 32.042 32.500 -0.117 0.000 0.712 44 K HN 0.263 nan 8.250 nan 0.000 0.441 45 A N 0.600 123.214 122.820 -0.343 0.000 1.969 45 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 45 A C 2.391 179.747 177.584 -0.381 0.000 1.169 45 A CA 1.886 53.621 52.037 -0.502 0.000 0.635 45 A CB -0.796 17.592 19.000 -1.020 0.000 0.810 45 A HN 0.402 nan 8.150 nan 0.000 0.445 46 G N -0.477 108.209 108.800 -0.190 0.000 2.408 46 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 46 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 46 G C 1.688 176.682 174.900 0.158 0.000 1.150 46 G CA 1.237 46.380 45.100 0.071 0.000 0.776 46 G HN 0.733 nan 8.290 nan 0.000 0.542 47 A N 0.961 123.815 122.820 0.057 0.000 1.930 47 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 47 A C 2.295 179.902 177.584 0.038 0.000 1.175 47 A CA 1.816 53.892 52.037 0.066 0.000 0.627 47 A CB -0.280 18.743 19.000 0.039 0.000 0.815 47 A HN 0.385 nan 8.150 nan 0.000 0.443 48 K N -0.419 119.956 120.400 -0.042 0.000 2.097 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 48 K C 2.320 178.867 176.600 -0.088 0.000 1.050 48 K CA 1.312 57.560 56.287 -0.065 0.000 0.938 48 K CB -0.231 32.201 32.500 -0.114 0.000 0.718 48 K HN 0.396 nan 8.250 nan 0.000 0.442 49 S N 0.630 116.220 115.700 -0.184 0.000 2.402 49 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 49 S C 1.989 176.581 174.600 -0.014 0.000 1.021 49 S CA 0.711 58.704 58.200 -0.345 0.000 0.974 49 S CB -0.110 62.526 63.200 -0.941 0.000 0.800 49 S HN 0.070 nan 8.310 nan 0.000 0.484 50 V N 2.182 122.267 119.914 0.285 0.000 2.295 50 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 50 V C 2.635 178.857 176.094 0.213 0.000 1.049 50 V CA 2.232 64.771 62.300 0.398 0.000 1.024 50 V CB -0.722 31.258 31.823 0.261 0.000 0.648 50 V HN 0.505 nan 8.190 nan 0.000 0.447 51 R N 0.239 120.810 120.500 0.118 0.000 2.091 51 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 51 R C 2.493 178.841 176.300 0.080 0.000 1.136 51 R CA 2.170 58.315 56.100 0.075 0.000 0.959 51 R CB -0.341 29.981 30.300 0.037 0.000 0.856 51 R HN 0.463 nan 8.270 nan 0.000 0.437 52 R N -0.091 120.448 120.500 0.065 0.000 2.092 52 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 52 R C 2.040 178.453 176.300 0.188 0.000 1.119 52 R CA 1.347 57.490 56.100 0.072 0.000 0.970 52 R CB -0.239 30.054 30.300 -0.012 0.000 0.864 52 R HN 0.320 nan 8.270 nan 0.000 0.440 53 A N 0.381 123.362 122.820 0.269 0.000 1.898 53 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 53 A C 2.227 180.099 177.584 0.481 0.000 1.181 53 A CA 1.412 53.755 52.037 0.511 0.000 0.620 53 A CB -0.481 18.872 19.000 0.587 0.000 0.819 53 A HN 0.209 nan 8.150 nan 0.000 0.442 54 V N 0.097 120.191 119.914 0.300 0.000 2.295 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 54 V C 2.813 178.984 176.094 0.128 0.000 1.049 54 V CA 2.362 64.782 62.300 0.200 0.000 1.024 54 V CB -0.888 31.006 31.823 0.117 0.000 0.648 54 V HN 0.567 nan 8.190 nan 0.000 0.447 55 S N -0.156 115.602 115.700 0.097 0.000 2.353 55 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 55 S C 1.803 176.434 174.600 0.052 0.000 1.035 55 S CA 1.975 60.191 58.200 0.027 0.000 1.025 55 S CB -0.558 62.655 63.200 0.022 0.000 0.902 55 S HN 0.568 nan 8.310 nan 0.000 0.440 56 F N 2.596 122.535 119.950 -0.019 0.000 2.091 56 F HA -0.204 4.322 4.527 -0.000 0.000 0.299 56 F C 2.364 178.051 175.800 -0.188 0.000 1.103 56 F CA 1.201 59.139 58.000 -0.104 0.000 1.228 56 F CB -0.725 38.211 39.000 -0.106 0.000 0.984 56 F HN 0.178 nan 8.300 nan 0.000 0.477 57 A N 0.252 123.051 122.820 -0.034 0.000 1.902 57 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 57 A C 2.413 179.895 177.584 -0.168 0.000 1.181 57 A CA 1.813 53.766 52.037 -0.141 0.000 0.623 57 A CB -1.595 17.493 19.000 0.147 0.000 0.818 57 A HN 0.517 nan 8.150 nan 0.000 0.443 58 A N 0.362 123.129 122.820 -0.087 0.000 1.902 58 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 58 A C 1.843 179.346 177.584 -0.135 0.000 1.181 58 A CA 1.752 53.739 52.037 -0.082 0.000 0.623 58 A CB -0.920 18.053 19.000 -0.044 0.000 0.818 58 A HN 0.728 nan 8.150 nan 0.000 0.443 59 N N -0.092 118.494 118.700 -0.190 0.000 2.453 59 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 59 N C 0.327 175.661 175.510 -0.293 0.000 1.041 59 N CA 0.672 53.594 53.050 -0.212 0.000 0.900 59 N CB -0.028 38.329 38.487 -0.217 0.000 0.961 59 N HN 0.441 nan 8.380 nan 0.000 0.443 60 N N -0.099 118.353 118.700 -0.414 0.000 2.328 60 N HA 0.094 4.834 4.740 -0.000 0.000 0.247 60 N C 0.491 175.847 175.510 -0.257 0.000 1.165 60 N CA 0.192 52.993 53.050 -0.415 0.000 0.873 60 N CB 1.287 39.336 38.487 -0.730 0.000 1.125 60 N HN 0.190 nan 8.380 nan 0.000 0.513 61 G N 1.401 110.092 108.800 -0.181 0.000 2.166 61 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 61 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 61 G C 0.202 175.046 174.900 -0.093 0.000 0.986 61 G CA -0.059 44.972 45.100 -0.115 0.000 0.683 61 G HN 0.381 nan 8.290 nan 0.000 0.527 62 I N 0.572 121.077 120.570 -0.108 0.000 2.556 62 I HA 0.131 4.300 4.170 -0.000 0.000 0.284 62 I C 1.634 177.724 176.117 -0.046 0.000 1.114 62 I CA -0.041 61.223 61.300 -0.060 0.000 1.418 62 I CB 0.833 38.814 38.000 -0.033 0.000 1.394 62 I HN 0.215 nan 8.210 nan 0.000 0.552 63 E N 4.386 124.560 120.200 -0.043 0.000 2.107 63 E HA 0.048 4.397 4.350 -0.000 0.000 0.191 63 E C 0.244 176.781 176.600 -0.105 0.000 0.982 63 E CA 0.593 56.956 56.400 -0.062 0.000 0.809 63 E CB 0.254 29.919 29.700 -0.058 0.000 0.756 63 E HN 0.730 nan 8.360 nan 0.000 0.459 64 A N 0.746 123.477 122.820 -0.149 0.000 2.486 64 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 64 A C -1.728 175.804 177.584 -0.085 0.000 1.048 64 A CA -0.640 51.235 52.037 -0.270 0.000 0.696 64 A CB 1.462 19.983 19.000 -0.799 0.000 1.278 64 A HN 0.081 nan 8.150 nan 0.000 0.405 65 L N 1.602 122.831 121.223 0.010 0.000 2.376 65 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 65 L C -0.613 176.348 176.870 0.153 0.000 0.987 65 L CA 0.306 55.239 54.840 0.155 0.000 0.828 65 L CB 2.011 44.178 42.059 0.180 0.000 1.249 65 L HN 0.610 nan 8.230 nan 0.000 0.409 66 T N 6.485 121.181 114.554 0.237 0.000 2.772 66 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 66 T C -0.409 174.402 174.700 0.185 0.000 0.994 66 T CA -0.265 61.975 62.100 0.232 0.000 0.951 66 T CB 0.633 69.697 68.868 0.327 0.000 0.933 66 T HN 0.413 nan 8.240 nan 0.000 0.447 67 L N 3.702 124.974 121.223 0.081 0.000 2.322 67 L HA 0.588 4.928 4.340 -0.000 0.000 0.281 67 L C -1.030 175.754 176.870 -0.144 0.000 1.014 67 L CA -1.202 53.593 54.840 -0.075 0.000 0.815 67 L CB 1.408 43.392 42.059 -0.126 0.000 1.247 67 L HN 0.649 nan 8.230 nan 0.000 0.421 68 Y N 2.363 122.344 120.300 -0.531 0.000 2.326 68 Y HA 0.638 5.188 4.550 -0.000 0.000 0.329 68 Y C -0.245 175.350 175.900 -0.510 0.000 0.973 68 Y CA -0.820 56.895 58.100 -0.642 0.000 1.162 68 Y CB 1.697 39.300 38.460 -1.428 0.000 1.147 68 Y HN 0.631 nan 8.280 nan 0.000 0.456 69 A N 7.193 129.579 122.820 -0.724 0.000 2.343 69 A HA 0.316 4.635 4.320 -0.000 0.000 0.305 69 A C -1.235 175.965 177.584 -0.640 0.000 1.308 69 A CA -0.317 51.368 52.037 -0.586 0.000 0.949 69 A CB -0.655 18.057 19.000 -0.478 0.000 1.148 69 A HN 0.730 nan 8.150 nan 0.000 0.545 70 F N 3.585 123.255 119.950 -0.466 0.000 2.420 70 F HA 0.527 5.054 4.527 0.000 0.000 0.352 70 F C 0.442 176.140 175.800 -0.170 0.000 1.108 70 F CA 0.282 58.121 58.000 -0.268 0.000 1.162 70 F CB 1.026 40.012 39.000 -0.023 0.000 1.118 70 F HN 0.412 nan 8.300 nan 0.000 0.510 71 S N 4.107 119.251 115.700 -0.927 0.000 2.557 71 S HA 0.586 5.056 4.470 -0.000 0.000 0.291 71 S C -0.664 173.403 174.600 -0.889 0.000 1.116 71 S CA -0.674 57.129 58.200 -0.662 0.000 0.992 71 S CB 1.081 64.065 63.200 -0.360 0.000 1.028 71 S HN 0.749 nan 8.310 nan 0.000 0.484 84 A N 1.295 124.090 122.820 -0.042 0.000 1.930 84 A HA 0.339 4.659 4.320 -0.000 0.000 0.215 84 A C 1.804 179.368 177.584 -0.033 0.000 1.176 84 A CA 0.951 52.969 52.037 -0.032 0.000 0.632 84 A CB -0.513 18.469 19.000 -0.030 0.000 0.819 84 A HN 0.419 nan 8.150 nan 0.000 0.445 85 L N -0.703 120.486 121.223 -0.056 0.000 2.217 85 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 85 L C 2.308 179.167 176.870 -0.018 0.000 1.107 85 L CA 0.710 55.508 54.840 -0.070 0.000 0.783 85 L CB -0.179 41.804 42.059 -0.127 0.000 0.919 85 L HN 0.340 nan 8.230 nan 0.000 0.442 86 M N -0.973 118.603 119.600 -0.039 0.000 2.200 86 M HA -0.139 4.341 4.480 -0.000 0.000 0.265 86 M C 1.991 178.317 176.300 0.043 0.000 1.066 86 M CA 1.325 56.606 55.300 -0.031 0.000 1.127 86 M CB -0.826 31.706 32.600 -0.113 0.000 1.379 86 M HN 0.163 nan 8.290 nan 0.000 0.420 87 E N 0.307 120.530 120.200 0.039 0.000 2.107 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 87 E C 2.084 178.777 176.600 0.155 0.000 0.982 87 E CA 0.759 57.205 56.400 0.076 0.000 0.809 87 E CB -0.356 29.372 29.700 0.047 0.000 0.756 87 E HN 0.267 nan 8.360 nan 0.000 0.459 88 L N 0.480 121.781 121.223 0.130 0.000 2.083 88 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 88 L C 2.119 179.161 176.870 0.286 0.000 1.083 88 L CA 1.168 56.115 54.840 0.178 0.000 0.752 88 L CB -0.720 41.375 42.059 0.060 0.000 0.899 88 L HN 0.050 nan 8.230 nan 0.000 0.433 89 F N -0.639 119.329 119.950 0.030 0.000 2.095 89 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 89 F C 2.401 178.231 175.800 0.050 0.000 1.104 89 F CA 1.602 59.612 58.000 0.017 0.000 1.232 89 F CB -0.824 38.147 39.000 -0.048 0.000 0.987 89 F HN -0.088 nan 8.300 nan 0.000 0.475 90 V N -0.012 120.029 119.914 0.211 0.000 2.261 90 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 90 V C 2.326 178.499 176.094 0.132 0.000 1.047 90 V CA 2.038 64.390 62.300 0.086 0.000 1.015 90 V CB -1.133 30.726 31.823 0.060 0.000 0.642 90 V HN 0.651 nan 8.190 nan 0.000 0.446 91 W N 1.061 122.395 121.300 0.057 0.000 2.318 91 W HA -0.299 4.361 4.660 0.000 0.000 0.313 91 W C 2.416 178.973 176.519 0.063 0.000 1.221 91 W CA 2.565 59.939 57.345 0.048 0.000 1.266 91 W CB -0.396 29.087 29.460 0.038 0.000 1.150 91 W HN 0.313 nan 8.180 nan 0.000 0.496 92 A N 0.830 123.753 122.820 0.171 0.000 1.877 92 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 92 A C 2.267 179.854 177.584 0.005 0.000 1.186 92 A CA 1.882 53.977 52.037 0.096 0.000 0.620 92 A CB -1.171 17.941 19.000 0.187 0.000 0.822 92 A HN 0.370 nan 8.150 nan 0.000 0.443 93 L N -0.636 120.630 121.223 0.072 0.000 2.027 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 93 L C 2.114 178.937 176.870 -0.079 0.000 1.074 93 L CA 1.411 56.269 54.840 0.029 0.000 0.745 93 L CB -0.645 41.438 42.059 0.040 0.000 0.898 93 L HN 0.277 nan 8.230 nan 0.000 0.433 94 D N -0.376 119.934 120.400 -0.150 0.000 2.144 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 94 D C 2.298 178.419 176.300 -0.299 0.000 0.984 94 D CA 1.735 55.605 54.000 -0.217 0.000 0.834 94 D CB -0.037 40.612 40.800 -0.252 0.000 0.955 94 D HN 0.350 nan 8.370 nan 0.000 0.465 95 S N -0.748 114.688 115.700 -0.440 0.000 2.524 95 S HA 0.083 4.553 4.470 -0.000 0.000 0.216 95 S C 1.407 175.901 174.600 -0.178 0.000 0.987 95 S CA 0.108 58.071 58.200 -0.395 0.000 0.909 95 S CB 0.411 63.212 63.200 -0.665 0.000 0.781 95 S HN 0.021 nan 8.310 nan 0.000 0.521 96 E N 0.990 121.124 120.200 -0.111 0.000 2.399 96 E HA 0.253 4.602 4.350 -0.000 0.000 0.205 96 E C 1.989 178.595 176.600 0.009 0.000 0.906 96 E CA 0.288 56.672 56.400 -0.026 0.000 0.998 96 E CB -0.278 29.425 29.700 0.004 0.000 1.002 96 E HN 0.343 nan 8.360 nan 0.000 0.501 97 V N 2.561 122.472 119.914 -0.004 0.000 2.332 97 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 97 V C 2.322 178.449 176.094 0.056 0.000 1.055 97 V CA 1.649 63.962 62.300 0.022 0.000 1.038 97 V CB -0.403 31.415 31.823 -0.008 0.000 0.651 97 V HN 0.186 nan 8.190 nan 0.000 0.450 98 K N 0.489 120.910 120.400 0.036 0.000 2.044 98 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 98 K C 2.328 178.994 176.600 0.110 0.000 1.049 98 K CA 2.041 58.372 56.287 0.073 0.000 0.927 98 K CB -0.639 31.879 32.500 0.030 0.000 0.713 98 K HN 0.592 nan 8.250 nan 0.000 0.443 99 S N 1.696 117.456 115.700 0.099 0.000 2.387 99 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 99 S C 2.196 176.946 174.600 0.250 0.000 1.026 99 S CA 0.763 59.061 58.200 0.164 0.000 0.972 99 S CB -0.300 62.997 63.200 0.162 0.000 0.814 99 S HN 0.171 nan 8.310 nan 0.000 0.477 100 L N 0.784 122.110 121.223 0.172 0.000 2.046 100 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 100 L C 2.706 179.689 176.870 0.189 0.000 1.077 100 L CA 1.634 56.574 54.840 0.167 0.000 0.747 100 L CB -0.661 41.466 42.059 0.112 0.000 0.896 100 L HN 0.336 nan 8.230 nan 0.000 0.432 101 H N 0.597 119.702 119.070 0.058 0.000 2.353 101 H HA -0.117 4.438 4.556 -0.000 0.000 0.300 101 H C 2.386 177.721 175.328 0.012 0.000 1.090 101 H CA 1.660 57.724 56.048 0.028 0.000 1.327 101 H CB 0.072 29.839 29.762 0.008 0.000 1.383 101 H HN 0.060 nan 8.280 nan 0.000 0.508 102 R N -0.782 119.671 120.500 -0.078 0.000 2.120 102 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 102 R C 1.306 177.451 176.300 -0.258 0.000 1.123 102 R CA 1.512 57.480 56.100 -0.220 0.000 0.975 102 R CB -0.311 29.867 30.300 -0.204 0.000 0.866 102 R HN 0.564 nan 8.270 nan 0.000 0.446 103 H N -0.272 118.767 119.070 -0.051 0.000 2.547 103 H HA 0.059 4.615 4.556 -0.000 0.000 0.274 103 H C 0.280 175.583 175.328 -0.041 0.000 1.024 103 H CA 0.031 56.057 56.048 -0.037 0.000 1.155 103 H CB -0.076 29.680 29.762 -0.010 0.000 1.344 103 H HN 0.121 nan 8.280 nan 0.000 0.598 104 N N -0.007 118.692 118.700 -0.000 0.000 2.747 104 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 104 N C -1.163 174.373 175.510 0.044 0.000 1.107 104 N CA 0.495 53.539 53.050 -0.009 0.000 0.707 104 N CB -1.460 37.011 38.487 -0.028 0.000 1.054 104 N HN 0.108 nan 8.380 nan 0.000 0.555 105 V N 0.868 120.831 119.914 0.082 0.000 2.509 105 V HA 0.301 4.420 4.120 -0.000 0.000 0.284 105 V C 1.080 177.222 176.094 0.080 0.000 1.047 105 V CA -0.481 61.863 62.300 0.073 0.000 0.952 105 V CB 1.550 33.421 31.823 0.080 0.000 0.988 105 V HN 0.265 nan 8.190 nan 0.000 0.469 106 R N 3.997 124.527 120.500 0.050 0.000 2.229 106 R HA 0.530 4.869 4.340 -0.000 0.000 0.332 106 R C -1.115 175.208 176.300 0.037 0.000 0.989 106 R CA -0.674 55.452 56.100 0.044 0.000 0.842 106 R CB 0.988 31.300 30.300 0.020 0.000 1.119 106 R HN 0.603 nan 8.270 nan 0.000 0.456 107 L N 4.099 125.348 121.223 0.044 0.000 2.312 107 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 107 L C -0.751 176.146 176.870 0.044 0.000 1.070 107 L CA -0.039 54.830 54.840 0.048 0.000 0.805 107 L CB 1.167 43.261 42.059 0.058 0.000 1.174 107 L HN 0.685 nan 8.230 nan 0.000 0.434 108 R N 4.137 124.669 120.500 0.053 0.000 2.673 108 R HA 0.676 5.016 4.340 -0.000 0.000 0.281 108 R C -1.637 174.717 176.300 0.090 0.000 0.991 108 R CA -0.579 55.556 56.100 0.058 0.000 0.896 108 R CB 1.265 31.589 30.300 0.040 0.000 1.201 108 R HN 0.563 nan 8.270 nan 0.000 0.457 109 I N 5.835 126.470 120.570 0.110 0.000 2.377 109 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 109 I C 0.164 176.369 176.117 0.147 0.000 0.987 109 I CA -0.904 60.488 61.300 0.153 0.000 1.185 109 I CB 1.245 39.367 38.000 0.204 0.000 1.341 109 I HN 0.631 nan 8.210 nan 0.000 0.455 110 I N 2.346 123.016 120.570 0.166 0.000 2.530 110 I HA 1.022 5.191 4.170 -0.000 0.000 0.297 110 I C 0.190 176.495 176.117 0.313 0.000 1.011 110 I CA -0.365 61.081 61.300 0.242 0.000 1.107 110 I CB 2.118 40.237 38.000 0.197 0.000 1.285 110 I HN 0.688 nan 8.210 nan 0.000 0.436 111 G N 3.589 112.597 108.800 0.347 0.000 2.353 111 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.424 111 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.424 111 G C -1.915 172.666 174.900 -0.531 0.000 1.320 111 G CA -0.740 44.309 45.100 -0.085 0.000 0.995 111 G HN 0.895 nan 8.290 nan 0.000 0.580 112 D N 0.496 120.271 120.400 -1.043 0.000 2.453 112 D HA 0.460 5.100 4.640 -0.000 0.000 0.223 112 D C 1.720 177.638 176.300 -0.637 0.000 1.183 112 D CA 0.480 54.005 54.000 -0.790 0.000 0.933 112 D CB 0.380 40.567 40.800 -1.021 0.000 1.038 112 D HN 0.650 nan 8.370 nan 0.000 0.513 113 T N -0.983 113.180 114.554 -0.652 0.000 3.086 113 T HA -0.034 4.315 4.350 -0.000 0.000 0.250 113 T C 1.838 176.177 174.700 -0.601 0.000 1.074 113 T CA 0.331 61.709 62.100 -1.204 0.000 0.988 113 T CB -0.138 68.166 68.868 -0.939 0.000 0.988 113 T HN 0.205 nan 8.240 nan 0.000 0.530 114 S N 2.256 117.787 115.700 -0.281 0.000 2.420 114 S HA -0.155 4.315 4.470 -0.000 0.000 0.237 114 S C 1.896 176.471 174.600 -0.041 0.000 1.023 114 S CA 0.594 58.735 58.200 -0.098 0.000 0.991 114 S CB -0.474 62.716 63.200 -0.017 0.000 0.792 114 S HN 0.611 nan 8.310 nan 0.000 0.488 115 R N -0.670 119.816 120.500 -0.023 0.000 2.397 115 R HA 0.344 4.684 4.340 -0.000 0.000 0.241 115 R C -0.508 175.946 176.300 0.258 0.000 0.914 115 R CA -0.441 55.717 56.100 0.095 0.000 1.071 115 R CB 0.128 30.480 30.300 0.086 0.000 1.116 115 R HN 0.314 nan 8.270 nan 0.000 0.524 116 F N 2.402 122.339 119.950 -0.021 0.000 2.485 116 F HA -0.007 4.520 4.527 -0.000 0.000 0.327 116 F C 1.206 176.988 175.800 -0.030 0.000 1.203 116 F CA -1.637 56.348 58.000 -0.026 0.000 1.295 116 F CB -0.113 38.860 39.000 -0.046 0.000 1.191 116 F HN 0.117 nan 8.300 nan 0.000 0.588 117 N N -0.969 117.811 118.700 0.133 0.000 2.416 117 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 117 N C 0.708 176.252 175.510 0.057 0.000 1.260 117 N CA 0.431 53.518 53.050 0.061 0.000 0.897 117 N CB 0.328 38.824 38.487 0.015 0.000 1.110 117 N HN 0.497 nan 8.380 nan 0.000 0.439 118 S N 1.108 116.827 115.700 0.033 0.000 2.399 118 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 118 S C 1.762 176.363 174.600 0.003 0.000 1.022 118 S CA 0.889 59.100 58.200 0.018 0.000 0.983 118 S CB -0.460 62.747 63.200 0.011 0.000 0.803 118 S HN 0.735 nan 8.310 nan 0.000 0.480 119 R N 0.465 120.963 120.500 -0.002 0.000 2.081 119 R HA -0.011 4.328 4.340 -0.000 0.000 0.235 119 R C 2.363 178.641 176.300 -0.037 0.000 1.131 119 R CA 1.444 57.535 56.100 -0.016 0.000 0.960 119 R CB -0.495 29.798 30.300 -0.012 0.000 0.856 119 R HN 0.463 nan 8.270 nan 0.000 0.436 120 L N 1.287 122.485 121.223 -0.042 0.000 2.093 120 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 120 L C 2.002 178.818 176.870 -0.091 0.000 1.085 120 L CA 1.729 56.506 54.840 -0.105 0.000 0.755 120 L CB -0.505 41.479 42.059 -0.124 0.000 0.904 120 L HN 0.264 nan 8.230 nan 0.000 0.435 121 Q N -0.713 119.079 119.800 -0.013 0.000 2.084 121 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 121 Q C 2.133 178.105 176.000 -0.047 0.000 0.978 121 Q CA 1.806 57.593 55.803 -0.025 0.000 0.844 121 Q CB -0.125 28.610 28.738 -0.006 0.000 0.898 121 Q HN 0.520 nan 8.270 nan 0.000 0.426 122 E N 0.675 120.852 120.200 -0.039 0.000 2.072 122 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 122 E C 1.888 178.456 176.600 -0.054 0.000 0.985 122 E CA 1.084 57.461 56.400 -0.039 0.000 0.801 122 E CB 0.111 29.793 29.700 -0.029 0.000 0.750 122 E HN 0.084 nan 8.360 nan 0.000 0.452 123 R N 0.195 120.651 120.500 -0.073 0.000 2.105 123 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 123 R C 2.524 178.768 176.300 -0.093 0.000 1.135 123 R CA 1.231 57.279 56.100 -0.086 0.000 0.967 123 R CB -0.878 29.355 30.300 -0.112 0.000 0.861 123 R HN 0.371 nan 8.270 nan 0.000 0.442 124 I N 0.231 120.729 120.570 -0.120 0.000 2.179 124 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 124 I C 2.853 178.943 176.117 -0.044 0.000 1.088 124 I CA 1.159 62.404 61.300 -0.092 0.000 1.357 124 I CB -0.291 37.644 38.000 -0.108 0.000 1.051 124 I HN 0.138 nan 8.210 nan 0.000 0.409 125 R N 1.423 121.896 120.500 -0.044 0.000 2.081 125 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 125 R C 2.250 178.530 176.300 -0.033 0.000 1.131 125 R CA 1.590 57.672 56.100 -0.030 0.000 0.960 125 R CB -0.042 30.242 30.300 -0.027 0.000 0.856 125 R HN 0.295 nan 8.270 nan 0.000 0.436 126 K N -0.275 120.100 120.400 -0.041 0.000 2.097 126 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 126 K C 2.197 178.763 176.600 -0.057 0.000 1.050 126 K CA 1.581 57.839 56.287 -0.048 0.000 0.938 126 K CB -0.016 32.453 32.500 -0.050 0.000 0.718 126 K HN 0.105 nan 8.250 nan 0.000 0.442 127 S N 1.453 117.123 115.700 -0.049 0.000 2.368 127 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 127 S C 1.799 176.377 174.600 -0.036 0.000 1.030 127 S CA 1.308 59.482 58.200 -0.044 0.000 0.999 127 S CB -0.138 63.053 63.200 -0.016 0.000 0.844 127 S HN 0.338 nan 8.310 nan 0.000 0.459 128 E N 1.147 121.336 120.200 -0.019 0.000 2.072 128 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 128 E C 2.363 178.948 176.600 -0.026 0.000 0.985 128 E CA 0.969 57.363 56.400 -0.009 0.000 0.801 128 E CB -0.237 29.465 29.700 0.003 0.000 0.750 128 E HN 0.503 nan 8.360 nan 0.000 0.452 129 A N 1.318 124.115 122.820 -0.037 0.000 1.898 129 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 129 A C 2.190 179.731 177.584 -0.073 0.000 1.181 129 A CA 1.002 53.013 52.037 -0.043 0.000 0.620 129 A CB -0.600 18.376 19.000 -0.040 0.000 0.819 129 A HN 0.236 nan 8.150 nan 0.000 0.442 130 L N 0.532 121.685 121.223 -0.118 0.000 2.043 130 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 130 L C 2.382 179.079 176.870 -0.289 0.000 1.075 130 L CA 2.878 57.577 54.840 -0.236 0.000 0.752 130 L CB -0.584 41.303 42.059 -0.287 0.000 0.891 130 L HN 0.536 nan 8.230 nan 0.000 0.432 131 T N -4.201 110.267 114.554 -0.143 0.000 3.069 131 T HA 0.329 4.678 4.350 -0.000 0.000 0.252 131 T C 1.700 176.422 174.700 0.037 0.000 1.053 131 T CA 0.267 62.367 62.100 -0.001 0.000 0.964 131 T CB -0.213 68.687 68.868 0.053 0.000 1.005 131 T HN 0.304 nan 8.240 nan 0.000 0.532 132 A N 1.765 124.588 122.820 0.004 0.000 1.978 132 A HA 0.216 4.536 4.320 -0.000 0.000 0.220 132 A C 2.398 179.993 177.584 0.019 0.000 1.170 132 A CA 1.419 53.461 52.037 0.008 0.000 0.636 132 A CB -1.264 17.734 19.000 -0.004 0.000 0.810 132 A HN 0.620 nan 8.150 nan 0.000 0.448 133 G N -0.714 108.107 108.800 0.035 0.000 3.042 133 G HA2 0.108 4.068 3.960 -0.000 0.000 0.212 133 G HA3 0.108 4.068 3.960 -0.000 0.000 0.212 133 G C 0.172 175.098 174.900 0.043 0.000 1.166 133 G CA -0.385 44.736 45.100 0.035 0.000 0.767 133 G HN 0.408 nan 8.290 nan 0.000 0.546 134 N N 0.774 119.511 118.700 0.061 0.000 2.508 134 N HA 0.199 4.939 4.740 -0.000 0.000 0.264 134 N C 1.236 176.757 175.510 0.018 0.000 1.216 134 N CA 0.488 53.566 53.050 0.047 0.000 0.943 134 N CB 1.418 39.951 38.487 0.076 0.000 1.113 134 N HN 0.123 nan 8.380 nan 0.000 0.447 135 T N -3.019 111.538 114.554 0.004 0.000 3.085 135 T HA 0.319 4.669 4.350 -0.000 0.000 0.264 135 T C 0.993 175.686 174.700 -0.011 0.000 1.019 135 T CA -0.398 61.698 62.100 -0.006 0.000 0.910 135 T CB 0.015 68.877 68.868 -0.010 0.000 1.059 135 T HN 0.371 nan 8.240 nan 0.000 0.542 136 G N 1.890 110.686 108.800 -0.005 0.000 2.928 136 G HA2 0.514 4.474 3.960 -0.000 0.000 0.163 136 G HA3 0.514 4.474 3.960 -0.000 0.000 0.163 136 G C -0.268 174.625 174.900 -0.012 0.000 1.573 136 G CA -0.857 44.239 45.100 -0.008 0.000 1.084 136 G HN 0.468 nan 8.290 nan 0.000 0.569 137 L N 0.626 121.845 121.223 -0.007 0.000 2.455 137 L HA 0.394 4.733 4.340 -0.000 0.000 0.272 137 L C 0.207 177.070 176.870 -0.012 0.000 1.174 137 L CA 0.254 55.086 54.840 -0.014 0.000 0.869 137 L CB 0.737 42.796 42.059 0.000 0.000 1.130 137 L HN 0.255 nan 8.230 nan 0.000 0.474 138 T N 6.756 121.285 114.554 -0.041 0.000 2.743 138 T HA 0.422 4.771 4.350 -0.000 0.000 0.293 138 T C -0.589 174.093 174.700 -0.030 0.000 0.945 138 T CA -0.159 61.917 62.100 -0.040 0.000 1.030 138 T CB 0.629 69.449 68.868 -0.079 0.000 0.912 138 T HN 0.503 nan 8.240 nan 0.000 0.483 139 L N 5.431 126.660 121.223 0.009 0.000 2.280 139 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 139 L C -0.620 176.275 176.870 0.041 0.000 1.023 139 L CA -0.431 54.429 54.840 0.035 0.000 0.819 139 L CB 0.649 42.739 42.059 0.052 0.000 1.212 139 L HN 0.441 nan 8.230 nan 0.000 0.420 140 N N 6.705 125.436 118.700 0.051 0.000 2.425 140 N HA 0.407 5.147 4.740 -0.000 0.000 0.268 140 N C -0.994 174.559 175.510 0.072 0.000 0.991 140 N CA -0.438 52.652 53.050 0.066 0.000 0.931 140 N CB 2.129 40.663 38.487 0.079 0.000 1.130 140 N HN 0.421 nan 8.380 nan 0.000 0.493 141 I N 1.546 122.158 120.570 0.070 0.000 2.339 141 I HA 0.296 4.465 4.170 -0.000 0.000 0.290 141 I C 0.565 176.717 176.117 0.059 0.000 0.994 141 I CA -1.271 60.052 61.300 0.038 0.000 1.191 141 I CB 0.748 38.766 38.000 0.030 0.000 1.343 141 I HN 0.373 nan 8.210 nan 0.000 0.458 142 A N 5.685 128.526 122.820 0.036 0.000 2.409 142 A HA 0.742 5.062 4.320 -0.000 0.000 0.262 142 A C 0.107 177.732 177.584 0.069 0.000 1.113 142 A CA -0.297 51.805 52.037 0.107 0.000 0.790 142 A CB 0.311 19.443 19.000 0.221 0.000 1.046 142 A HN 0.882 nan 8.150 nan 0.000 0.496 143 A N 3.228 126.143 122.820 0.159 0.000 2.385 143 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 143 A C 0.229 177.923 177.584 0.184 0.000 1.094 143 A CA -0.486 51.654 52.037 0.172 0.000 0.729 143 A CB 0.222 19.474 19.000 0.419 0.000 1.194 143 A HN 1.701 nan 8.150 nan 0.000 0.442 144 N N 0.112 118.888 118.700 0.126 0.000 2.725 144 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 144 N C -0.864 174.584 175.510 -0.104 0.000 1.031 144 N CA 1.317 54.385 53.050 0.030 0.000 0.720 144 N CB -1.669 36.873 38.487 0.091 0.000 0.930 144 N HN 0.867 nan 8.380 nan 0.000 0.543 145 Y N -0.349 119.933 120.300 -0.030 0.000 2.387 145 Y HA 0.674 5.224 4.550 -0.001 0.000 0.330 145 Y C 0.686 176.717 175.900 0.218 0.000 1.133 145 Y CA 0.103 58.229 58.100 0.044 0.000 1.152 145 Y CB 1.602 40.224 38.460 0.270 0.000 1.215 145 Y HN 0.193 nan 8.280 nan 0.000 0.466 146 G N 1.844 110.237 108.800 -0.679 0.000 2.731 146 G HA2 0.410 4.369 3.960 -0.000 0.000 0.298 146 G HA3 0.410 4.369 3.960 -0.000 0.000 0.298 146 G C 0.273 174.885 174.900 -0.480 0.000 1.424 146 G CA -0.349 44.601 45.100 -0.251 0.000 1.029 146 G HN 1.032 nan 8.290 nan 0.000 0.518 147 G N 0.693 109.446 108.800 -0.079 0.000 2.422 147 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 147 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 147 G C 1.629 176.548 174.900 0.031 0.000 1.146 147 G CA 0.634 45.768 45.100 0.058 0.000 0.769 147 G HN 0.591 nan 8.290 nan 0.000 0.547 148 R N -1.035 119.493 120.500 0.046 0.000 2.075 148 R HA -0.076 4.263 4.340 -0.000 0.000 0.232 148 R C 2.278 178.583 176.300 0.009 0.000 1.126 148 R CA 1.287 57.410 56.100 0.040 0.000 0.963 148 R CB -0.461 29.874 30.300 0.060 0.000 0.858 148 R HN 0.563 nan 8.270 nan 0.000 0.435 149 W N 2.792 124.015 121.300 -0.129 0.000 2.338 149 W HA -0.236 4.424 4.660 0.000 0.000 0.304 149 W C 1.734 178.171 176.519 -0.138 0.000 1.212 149 W CA 1.738 59.004 57.345 -0.131 0.000 1.264 149 W CB -0.361 29.004 29.460 -0.158 0.000 1.142 149 W HN 0.046 nan 8.180 nan 0.000 0.512 150 D N 0.635 120.856 120.400 -0.298 0.000 2.092 150 D HA -0.259 4.380 4.640 -0.000 0.000 0.193 150 D C 2.069 178.089 176.300 -0.467 0.000 0.994 150 D CA 2.586 56.284 54.000 -0.503 0.000 0.828 150 D CB -0.637 40.158 40.800 -0.008 0.000 0.963 150 D HN 0.342 nan 8.370 nan 0.000 0.450 151 I N -0.066 120.342 120.570 -0.271 0.000 2.179 151 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 151 I C 2.617 178.551 176.117 -0.305 0.000 1.088 151 I CA 0.565 61.708 61.300 -0.263 0.000 1.357 151 I CB -0.135 37.792 38.000 -0.122 0.000 1.051 151 I HN -0.051 nan 8.210 nan 0.000 0.409 152 V N 1.283 121.018 119.914 -0.298 0.000 2.490 152 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 152 V C 2.488 178.364 176.094 -0.362 0.000 1.061 152 V CA 2.198 64.334 62.300 -0.274 0.000 1.064 152 V CB -0.839 30.864 31.823 -0.200 0.000 0.670 152 V HN 0.603 nan 8.190 nan 0.000 0.461 153 Q N 0.969 120.414 119.800 -0.593 0.000 2.172 153 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 153 Q C 2.147 177.949 176.000 -0.331 0.000 0.964 153 Q CA 2.036 57.525 55.803 -0.525 0.000 0.855 153 Q CB -1.154 27.090 28.738 -0.823 0.000 0.918 153 Q HN 0.414 nan 8.270 nan 0.000 0.444 154 G N 0.863 109.466 108.800 -0.329 0.000 2.402 154 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 154 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 154 G C 1.476 176.231 174.900 -0.241 0.000 1.162 154 G CA 0.922 45.887 45.100 -0.224 0.000 0.777 154 G HN 0.255 nan 8.290 nan 0.000 0.539 155 V N 0.738 120.503 119.914 -0.249 0.000 2.287 155 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 155 V C 2.920 178.907 176.094 -0.179 0.000 1.053 155 V CA 2.100 64.274 62.300 -0.209 0.000 1.027 155 V CB -0.515 31.204 31.823 -0.172 0.000 0.646 155 V HN 0.313 nan 8.190 nan 0.000 0.447 156 R N -0.419 119.981 120.500 -0.167 0.000 2.091 156 R HA -0.215 4.124 4.340 -0.000 0.000 0.238 156 R C 2.465 178.690 176.300 -0.125 0.000 1.136 156 R CA 1.821 57.845 56.100 -0.127 0.000 0.959 156 R CB -0.377 29.855 30.300 -0.114 0.000 0.856 156 R HN 0.626 nan 8.270 nan 0.000 0.437 157 Q N 0.354 120.070 119.800 -0.141 0.000 2.061 157 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 157 Q C 2.230 178.112 176.000 -0.197 0.000 0.984 157 Q CA 1.398 57.124 55.803 -0.128 0.000 0.846 157 Q CB -0.136 28.561 28.738 -0.068 0.000 0.902 157 Q HN 0.382 nan 8.270 nan 0.000 0.421 158 L N -0.197 120.857 121.223 -0.282 0.000 2.109 158 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 158 L C 2.474 179.243 176.870 -0.169 0.000 1.086 158 L CA 0.724 55.393 54.840 -0.284 0.000 0.760 158 L CB -0.601 41.270 42.059 -0.313 0.000 0.910 158 L HN 0.216 nan 8.230 nan 0.000 0.437 159 A N -0.284 122.454 122.820 -0.138 0.000 1.972 159 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 159 A C 2.183 179.720 177.584 -0.079 0.000 1.169 159 A CA 1.269 53.248 52.037 -0.096 0.000 0.635 159 A CB -0.270 18.680 19.000 -0.084 0.000 0.810 159 A HN 0.331 nan 8.150 nan 0.000 0.446 160 E N 0.340 120.491 120.200 -0.082 0.000 2.077 160 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 160 E C 1.846 178.412 176.600 -0.057 0.000 0.989 160 E CA 1.386 57.749 56.400 -0.061 0.000 0.800 160 E CB -0.278 29.389 29.700 -0.055 0.000 0.746 160 E HN 0.682 nan 8.360 nan 0.000 0.452 161 K N 0.333 120.689 120.400 -0.073 0.000 2.288 161 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 161 K C 2.116 178.683 176.600 -0.056 0.000 1.048 161 K CA 0.385 56.634 56.287 -0.062 0.000 0.956 161 K CB 0.192 32.645 32.500 -0.079 0.000 0.746 161 K HN -0.075 nan 8.250 nan 0.000 0.461 162 V N 1.269 121.146 119.914 -0.062 0.000 2.407 162 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 162 V C 2.431 178.501 176.094 -0.039 0.000 1.041 162 V CA 1.469 63.739 62.300 -0.051 0.000 1.040 162 V CB -0.219 31.570 31.823 -0.056 0.000 0.671 162 V HN 0.356 nan 8.190 nan 0.000 0.455 163 Q N -0.198 119.579 119.800 -0.039 0.000 2.020 163 Q HA -0.264 4.075 4.340 -0.000 0.000 0.202 163 Q C 2.287 178.272 176.000 -0.026 0.000 0.982 163 Q CA 2.095 57.880 55.803 -0.031 0.000 0.838 163 Q CB -0.071 28.649 28.738 -0.030 0.000 0.899 163 Q HN 0.714 nan 8.270 nan 0.000 0.423 164 Q N -1.058 118.726 119.800 -0.027 0.000 1.956 164 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 164 Q C 1.138 177.126 176.000 -0.020 0.000 0.998 164 Q CA 1.341 57.132 55.803 -0.021 0.000 0.855 164 Q CB -0.077 28.648 28.738 -0.022 0.000 0.928 164 Q HN 0.631 nan 8.270 nan 0.000 0.418 165 G N -0.978 107.808 108.800 -0.023 0.000 3.290 165 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.220 165 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.220 165 G C -0.063 174.825 174.900 -0.020 0.000 0.940 165 G CA -0.038 45.050 45.100 -0.020 0.000 0.884 165 G HN 0.180 nan 8.290 nan 0.000 0.649 166 N N -0.152 118.534 118.700 -0.023 0.000 2.398 166 N HA 0.400 5.140 4.740 -0.000 0.000 0.188 166 N C 0.031 175.524 175.510 -0.027 0.000 1.122 166 N CA 0.493 53.529 53.050 -0.022 0.000 0.866 166 N CB 0.766 39.240 38.487 -0.021 0.000 0.970 166 N HN 0.512 nan 8.380 nan 0.000 0.462 167 L N 0.074 121.277 121.223 -0.033 0.000 2.493 167 L HA 0.365 4.705 4.340 -0.000 0.000 0.265 167 L C -1.706 175.143 176.870 -0.035 0.000 0.954 167 L CA -0.636 54.181 54.840 -0.039 0.000 0.844 167 L CB 1.738 43.762 42.059 -0.059 0.000 1.302 167 L HN -0.131 nan 8.230 nan 0.000 0.405 168 Q N 5.223 125.006 119.800 -0.029 0.000 2.241 168 Q HA 0.376 4.716 4.340 -0.000 0.000 0.254 168 Q C -1.996 173.988 176.000 -0.028 0.000 0.917 168 Q CA -1.937 53.851 55.803 -0.025 0.000 0.919 168 Q CB 1.601 30.329 28.738 -0.017 0.000 1.237 168 Q HN 0.445 nan 8.270 nan 0.000 0.434 169 P HA -0.264 nan 4.420 nan 0.000 0.219 169 P C 0.304 177.590 177.300 -0.022 0.000 1.158 169 P CA 2.052 65.135 63.100 -0.028 0.000 0.895 169 P CB 0.162 31.848 31.700 -0.023 0.000 0.792 170 D N -1.959 118.432 120.400 -0.015 0.000 2.363 170 D HA -0.106 4.534 4.640 -0.000 0.000 0.226 170 D C 1.404 177.700 176.300 -0.007 0.000 1.020 170 D CA 0.408 54.403 54.000 -0.008 0.000 0.892 170 D CB -0.714 40.083 40.800 -0.005 0.000 0.900 170 D HN 0.285 nan 8.370 nan 0.000 0.531 171 Q N -0.009 119.783 119.800 -0.012 0.000 2.319 171 Q HA 0.233 4.572 4.340 -0.000 0.000 0.202 171 Q C 0.191 176.184 176.000 -0.012 0.000 0.896 171 Q CA -0.098 55.700 55.803 -0.010 0.000 0.942 171 Q CB 0.781 29.510 28.738 -0.014 0.000 1.083 171 Q HN 0.449 nan 8.270 nan 0.000 0.510 172 I N 3.193 123.752 120.570 -0.019 0.000 2.452 172 I HA 0.028 4.197 4.170 -0.000 0.000 0.287 172 I C -0.150 175.970 176.117 0.005 0.000 1.079 172 I CA -0.247 61.038 61.300 -0.024 0.000 1.387 172 I CB 0.261 38.235 38.000 -0.044 0.000 1.404 172 I HN 0.122 nan 8.210 nan 0.000 0.522 173 D N 3.925 124.338 120.400 0.022 0.000 2.714 173 D HA 0.211 4.851 4.640 -0.000 0.000 0.278 173 D C 0.446 176.816 176.300 0.117 0.000 1.102 173 D CA -0.694 53.343 54.000 0.062 0.000 1.108 173 D CB 0.644 41.477 40.800 0.055 0.000 1.444 173 D HN 0.382 nan 8.370 nan 0.000 0.568 174 E N -0.544 119.761 120.200 0.175 0.000 2.058 174 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 174 E C 1.400 178.190 176.600 0.316 0.000 0.997 174 E CA 1.643 58.240 56.400 0.329 0.000 0.801 174 E CB 0.022 29.869 29.700 0.245 0.000 0.746 174 E HN 0.580 nan 8.360 nan 0.000 0.450 175 E N 1.144 121.458 120.200 0.191 0.000 2.097 175 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 175 E C 1.955 178.629 176.600 0.124 0.000 1.000 175 E CA 1.427 57.921 56.400 0.157 0.000 0.804 175 E CB -0.202 29.558 29.700 0.101 0.000 0.740 175 E HN 0.228 nan 8.360 nan 0.000 0.454 176 M N -0.626 119.027 119.600 0.088 0.000 2.099 176 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 176 M C 2.030 178.358 176.300 0.047 0.000 1.067 176 M CA 1.448 56.782 55.300 0.058 0.000 1.124 176 M CB -0.135 32.469 32.600 0.007 0.000 1.353 176 M HN 0.364 nan 8.290 nan 0.000 0.410 177 L N 0.913 122.106 121.223 -0.050 0.000 2.201 177 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 177 L C 1.777 178.450 176.870 -0.329 0.000 1.105 177 L CA 1.842 56.534 54.840 -0.247 0.000 0.775 177 L CB -1.042 40.743 42.059 -0.456 0.000 0.913 177 L HN 0.396 nan 8.230 nan 0.000 0.440 178 N N -0.847 117.784 118.700 -0.116 0.000 2.205 178 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 178 N C 1.612 177.082 175.510 -0.067 0.000 1.015 178 N CA 1.140 54.203 53.050 0.022 0.000 0.862 178 N CB -0.019 38.689 38.487 0.368 0.000 0.986 178 N HN 0.411 nan 8.380 nan 0.000 0.429 179 Q N -0.938 118.792 119.800 -0.117 0.000 2.482 179 Q HA -0.026 4.313 4.340 -0.000 0.000 0.209 179 Q C 0.325 175.736 176.000 -0.983 0.000 0.961 179 Q CA 0.790 56.317 55.803 -0.459 0.000 0.945 179 Q CB 0.019 28.572 28.738 -0.308 0.000 1.012 179 Q HN 0.659 nan 8.270 nan 0.000 0.515 180 H N -1.248 117.556 119.070 -0.443 0.000 2.674 180 H HA 0.183 4.739 4.556 -0.000 0.000 0.274 180 H C 0.181 175.332 175.328 -0.296 0.000 1.121 180 H CA -0.340 55.477 56.048 -0.386 0.000 1.132 180 H CB 0.591 30.171 29.762 -0.303 0.000 1.606 180 H HN -0.042 nan 8.280 nan 0.000 0.558 181 V N -2.495 117.298 119.914 -0.200 0.000 2.850 181 V HA 0.350 4.470 4.120 -0.000 0.000 0.315 181 V C 0.721 176.877 176.094 0.104 0.000 1.064 181 V CA -1.428 60.798 62.300 -0.123 0.000 0.979 181 V CB 1.333 33.001 31.823 -0.259 0.000 1.039 181 V HN 0.127 nan 8.190 nan 0.000 0.452 182 C N 4.380 123.763 119.300 0.137 0.000 2.597 182 C HA 0.216 4.676 4.460 -0.000 0.000 0.412 182 C C 1.602 176.687 174.990 0.159 0.000 1.348 182 C CA 0.513 59.650 59.018 0.198 0.000 1.769 182 C CB -0.949 26.965 27.740 0.291 0.000 2.641 182 C HN 1.093 nan 8.230 nan 0.000 0.612 183 M N 1.211 120.857 119.600 0.078 0.000 2.899 183 M HA -0.198 4.281 4.480 -0.000 0.000 0.195 183 M C 1.270 177.560 176.300 -0.017 0.000 0.603 183 M CA 1.204 56.514 55.300 0.017 0.000 0.712 183 M CB -1.883 30.788 32.600 0.119 0.000 2.569 183 M HN 1.031 nan 8.290 nan 0.000 0.406 184 H N 0.904 119.999 119.070 0.042 0.000 2.489 184 H HA -0.045 4.511 4.556 -0.000 0.000 0.293 184 H C 1.615 176.962 175.328 0.032 0.000 1.066 184 H CA 1.612 57.683 56.048 0.039 0.000 1.305 184 H CB -0.319 29.437 29.762 -0.011 0.000 1.386 184 H HN 0.757 nan 8.280 nan 0.000 0.551 185 E N 1.638 121.562 120.200 -0.460 0.000 2.502 185 E HA 0.074 4.424 4.350 -0.000 0.000 0.194 185 E C 0.594 177.137 176.600 -0.096 0.000 1.062 185 E CA -0.125 56.141 56.400 -0.224 0.000 0.867 185 E CB -0.132 29.395 29.700 -0.288 0.000 0.888 185 E HN 0.473 nan 8.360 nan 0.000 0.510 186 L N 0.626 121.810 121.223 -0.064 0.000 2.331 186 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 186 L C 0.529 177.425 176.870 0.043 0.000 1.015 186 L CA -1.160 53.661 54.840 -0.032 0.000 0.807 186 L CB 1.089 43.102 42.059 -0.077 0.000 1.293 186 L HN -0.072 nan 8.230 nan 0.000 0.451 187 A N 0.929 123.773 122.820 0.039 0.000 2.507 187 A HA 0.326 4.646 4.320 -0.000 0.000 0.235 187 A C -2.314 175.395 177.584 0.208 0.000 1.070 187 A CA -0.671 51.424 52.037 0.097 0.000 0.768 187 A CB -0.836 18.207 19.000 0.073 0.000 1.011 187 A HN 0.410 nan 8.150 nan 0.000 0.502 188 P HA 0.188 nan 4.420 nan 0.000 0.269 188 P C -0.547 176.788 177.300 0.059 0.000 1.209 188 P CA -0.233 62.937 63.100 0.116 0.000 0.776 188 P CB 0.416 32.172 31.700 0.093 0.000 0.876 189 V N 3.799 123.637 119.914 -0.127 0.000 2.485 189 V HA -0.038 4.081 4.120 -0.000 0.000 0.287 189 V C 1.164 177.179 176.094 -0.132 0.000 1.022 189 V CA 0.960 63.043 62.300 -0.362 0.000 1.067 189 V CB 0.111 31.642 31.823 -0.487 0.000 0.967 189 V HN 0.593 nan 8.190 nan 0.000 0.479 190 D N 3.096 123.421 120.400 -0.124 0.000 2.277 190 D HA 0.145 4.785 4.640 -0.000 0.000 0.209 190 D C 0.167 176.386 176.300 -0.136 0.000 0.970 190 D CA 0.686 54.620 54.000 -0.111 0.000 0.874 190 D CB 0.791 41.381 40.800 -0.351 0.000 0.982 190 D HN 0.361 nan 8.370 nan 0.000 0.504 191 L N 0.574 121.680 121.223 -0.194 0.000 2.493 191 L HA 0.367 4.707 4.340 -0.000 0.000 0.265 191 L C -1.640 175.178 176.870 -0.086 0.000 0.954 191 L CA -0.720 54.052 54.840 -0.114 0.000 0.844 191 L CB 2.408 44.343 42.059 -0.207 0.000 1.302 191 L HN -0.348 nan 8.230 nan 0.000 0.405 192 V N 6.062 125.937 119.914 -0.065 0.000 2.448 192 V HA 0.552 4.671 4.120 -0.000 0.000 0.295 192 V C -0.095 175.950 176.094 -0.083 0.000 1.025 192 V CA -0.386 61.872 62.300 -0.069 0.000 0.859 192 V CB 1.650 33.420 31.823 -0.087 0.000 0.988 192 V HN 0.622 nan 8.190 nan 0.000 0.431 193 I N 4.993 125.524 120.570 -0.066 0.000 2.404 193 I HA 0.595 4.764 4.170 -0.000 0.000 0.293 193 I C -0.006 176.057 176.117 -0.089 0.000 0.992 193 I CA -0.550 60.722 61.300 -0.047 0.000 1.149 193 I CB 1.710 39.651 38.000 -0.099 0.000 1.315 193 I HN 0.544 nan 8.210 nan 0.000 0.446 194 R N 4.611 125.086 120.500 -0.041 0.000 2.476 194 R HA 0.481 4.821 4.340 -0.000 0.000 0.305 194 R C -0.488 175.875 176.300 0.105 0.000 0.965 194 R CA -0.397 55.727 56.100 0.040 0.000 0.867 194 R CB 1.558 31.985 30.300 0.212 0.000 1.176 194 R HN 0.800 nan 8.270 nan 0.000 0.447 195 T N 0.318 114.888 114.554 0.026 0.000 2.881 195 T HA 0.557 4.906 4.350 -0.000 0.000 0.278 195 T C 1.030 175.800 174.700 0.116 0.000 0.982 195 T CA 0.288 62.453 62.100 0.108 0.000 0.989 195 T CB 1.672 70.635 68.868 0.157 0.000 1.058 195 T HN 0.817 nan 8.240 nan 0.000 0.529 196 G N -0.578 108.312 108.800 0.150 0.000 2.194 196 G HA2 0.169 4.128 3.960 -0.000 0.000 0.236 196 G HA3 0.169 4.128 3.960 -0.000 0.000 0.236 196 G C 1.157 176.101 174.900 0.073 0.000 0.987 196 G CA 0.531 45.700 45.100 0.116 0.000 0.635 196 G HN 2.338 nan 8.290 nan 0.000 0.520 197 G N -1.014 107.839 108.800 0.088 0.000 2.258 197 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.233 197 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.233 197 G C 0.133 174.970 174.900 -0.105 0.000 1.006 197 G CA 0.865 45.980 45.100 0.024 0.000 0.620 197 G HN 0.982 nan 8.290 nan 0.000 0.511 198 E N 0.795 120.937 120.200 -0.097 0.000 2.354 198 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 198 E C -0.187 176.327 176.600 -0.143 0.000 1.036 198 E CA -0.186 56.094 56.400 -0.201 0.000 0.876 198 E CB 0.317 29.879 29.700 -0.229 0.000 1.009 198 E HN 0.672 nan 8.360 nan 0.000 0.416 199 H N 2.770 121.550 119.070 -0.483 0.000 2.375 199 H HA 0.342 4.898 4.556 -0.000 0.000 0.230 199 H C -0.049 174.945 175.328 -0.557 0.000 1.511 199 H CA -0.303 55.132 56.048 -1.022 0.000 1.215 199 H CB 0.440 29.633 29.762 -0.949 0.000 1.580 199 H HN 0.043 nan 8.280 nan 0.000 0.537 200 R N 0.411 120.843 120.500 -0.113 0.000 2.739 200 R HA 0.259 4.599 4.340 -0.000 0.000 0.271 200 R C 0.060 176.448 176.300 0.146 0.000 1.010 200 R CA -0.893 55.223 56.100 0.027 0.000 0.897 200 R CB 1.674 31.960 30.300 -0.023 0.000 1.236 200 R HN 0.167 nan 8.270 nan 0.000 0.466 201 I N 0.486 121.142 120.570 0.143 0.000 2.852 201 I HA -0.032 4.138 4.170 -0.000 0.000 0.264 201 I C 0.335 176.529 176.117 0.129 0.000 1.179 201 I CA 0.848 62.238 61.300 0.149 0.000 1.480 201 I CB -0.669 37.402 38.000 0.118 0.000 1.111 201 I HN 0.675 nan 8.210 nan 0.000 0.441 202 S N 2.556 118.332 115.700 0.127 0.000 3.614 202 S HA -0.258 4.212 4.470 -0.000 0.000 0.360 202 S C 0.737 175.463 174.600 0.209 0.000 1.023 202 S CA 0.918 59.238 58.200 0.200 0.000 1.114 202 S CB -1.793 61.597 63.200 0.316 0.000 0.907 202 S HN 0.663 nan 8.310 nan 0.000 0.470 203 N N -1.240 117.555 118.700 0.159 0.000 2.725 203 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 203 N C -0.083 175.547 175.510 0.199 0.000 1.103 203 N CA 1.308 54.455 53.050 0.161 0.000 0.707 203 N CB -1.329 37.257 38.487 0.165 0.000 1.043 203 N HN 0.572 nan 8.380 nan 0.000 0.553 204 F N 0.694 120.569 119.950 -0.124 0.000 2.220 204 F HA 0.462 4.988 4.527 -0.000 0.000 0.203 204 F C 0.879 176.750 175.800 0.117 0.000 0.733 204 F CA -0.563 57.271 58.000 -0.277 0.000 1.109 204 F CB -0.532 38.117 39.000 -0.585 0.000 2.166 204 F HN -0.004 nan 8.300 nan 0.000 0.659 205 L N 2.158 123.068 121.223 -0.522 0.000 2.525 205 L HA -0.014 4.326 4.340 -0.000 0.000 0.278 205 L C 0.517 177.324 176.870 -0.105 0.000 1.218 205 L CA 0.180 54.814 54.840 -0.343 0.000 0.878 205 L CB 0.031 41.653 42.059 -0.728 0.000 1.127 205 L HN 0.584 nan 8.230 nan 0.000 0.492 206 L N 2.131 123.375 121.223 0.034 0.000 2.775 206 L HA 0.030 4.370 4.340 -0.000 0.000 0.175 206 L C 1.826 178.738 176.870 0.071 0.000 1.110 206 L CA 0.072 54.940 54.840 0.047 0.000 0.862 206 L CB -0.498 41.615 42.059 0.089 0.000 1.381 206 L HN 0.762 nan 8.230 nan 0.000 0.499 207 W N 2.277 123.552 121.300 -0.042 0.000 2.338 207 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 207 W C 1.806 178.293 176.519 -0.054 0.000 1.212 207 W CA 1.855 59.175 57.345 -0.041 0.000 1.264 207 W CB 0.005 29.457 29.460 -0.015 0.000 1.142 207 W HN 0.277 nan 8.180 nan 0.000 0.512 208 Q N 0.541 120.461 119.800 0.201 0.000 2.436 208 Q HA -0.081 4.259 4.340 -0.000 0.000 0.209 208 Q C 1.668 177.617 176.000 -0.086 0.000 0.965 208 Q CA 1.504 57.349 55.803 0.070 0.000 0.910 208 Q CB -0.540 28.220 28.738 0.037 0.000 0.980 208 Q HN 0.597 nan 8.270 nan 0.000 0.491 209 I N -4.546 115.944 120.570 -0.133 0.000 3.891 209 I HA 0.426 4.595 4.170 -0.000 0.000 0.331 209 I C 1.474 177.476 176.117 -0.192 0.000 1.406 209 I CA -0.135 61.073 61.300 -0.153 0.000 1.139 209 I CB 0.087 37.994 38.000 -0.156 0.000 1.056 209 I HN -0.078 nan 8.210 nan 0.000 0.399 210 A N 1.256 123.897 122.820 -0.298 0.000 1.958 210 A HA -0.193 4.126 4.320 -0.000 0.000 0.221 210 A C 1.607 178.781 177.584 -0.683 0.000 1.178 210 A CA 1.868 53.572 52.037 -0.554 0.000 0.642 210 A CB -0.858 17.663 19.000 -0.798 0.000 0.816 210 A HN 0.656 nan 8.150 nan 0.000 0.453 211 Y N -1.481 118.767 120.300 -0.088 0.000 2.557 211 Y HA 0.572 5.122 4.550 -0.000 0.000 0.247 211 Y C 1.114 177.012 175.900 -0.003 0.000 1.164 211 Y CA -0.613 57.461 58.100 -0.044 0.000 1.218 211 Y CB -0.239 38.200 38.460 -0.035 0.000 1.210 211 Y HN 0.321 nan 8.280 nan 0.000 0.529 212 A N 0.584 123.440 122.820 0.059 0.000 2.371 212 A HA 0.323 4.643 4.320 -0.000 0.000 0.257 212 A C 0.063 177.696 177.584 0.081 0.000 1.089 212 A CA -0.389 51.687 52.037 0.065 0.000 0.794 212 A CB 0.244 19.225 19.000 -0.031 0.000 1.029 212 A HN 0.290 nan 8.150 nan 0.000 0.488 213 E N 0.890 121.190 120.200 0.167 0.000 2.360 213 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 213 E C -1.088 175.551 176.600 0.065 0.000 1.022 213 E CA 0.182 56.688 56.400 0.175 0.000 0.887 213 E CB 0.313 30.247 29.700 0.390 0.000 0.990 213 E HN 0.458 nan 8.360 nan 0.000 0.426 214 L N 5.066 126.284 121.223 -0.008 0.000 2.313 214 L HA 0.427 4.766 4.340 -0.000 0.000 0.283 214 L C -1.021 175.706 176.870 -0.237 0.000 1.013 214 L CA -1.102 53.616 54.840 -0.203 0.000 0.816 214 L CB 1.016 42.916 42.059 -0.266 0.000 1.236 214 L HN 0.619 nan 8.230 nan 0.000 0.419 215 Y N 3.659 123.670 120.300 -0.482 0.000 2.338 215 Y HA 0.564 5.113 4.550 -0.000 0.000 0.333 215 Y C -1.305 174.341 175.900 -0.424 0.000 0.968 215 Y CA -0.705 57.207 58.100 -0.312 0.000 1.123 215 Y CB 1.228 39.645 38.460 -0.071 0.000 1.165 215 Y HN 0.300 nan 8.280 nan 0.000 0.452 216 F N 3.527 123.257 119.950 -0.366 0.000 2.458 216 F HA 0.606 5.132 4.527 -0.001 0.000 0.336 216 F C 0.231 175.846 175.800 -0.308 0.000 1.114 216 F CA -0.689 57.153 58.000 -0.263 0.000 0.987 216 F CB 2.221 40.983 39.000 -0.397 0.000 1.130 216 F HN 0.363 nan 8.300 nan 0.000 0.458 217 T N 1.233 115.861 114.554 0.124 0.000 2.912 217 T HA 0.274 4.624 4.350 -0.000 0.000 0.299 217 T C 0.156 174.969 174.700 0.187 0.000 1.052 217 T CA -0.673 61.504 62.100 0.129 0.000 0.996 217 T CB 1.069 70.094 68.868 0.261 0.000 1.070 217 T HN 0.521 nan 8.240 nan 0.000 0.465 218 D N 2.011 122.506 120.400 0.157 0.000 2.363 218 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 218 D C 0.953 177.346 176.300 0.155 0.000 0.994 218 D CA 0.438 54.520 54.000 0.137 0.000 0.890 218 D CB 0.024 40.884 40.800 0.100 0.000 0.906 218 D HN 0.343 nan 8.370 nan 0.000 0.530 219 V N 1.999 122.027 119.914 0.190 0.000 2.694 219 V HA -0.071 4.048 4.120 -0.000 0.000 0.306 219 V C 0.924 177.154 176.094 0.227 0.000 1.054 219 V CA -0.051 62.374 62.300 0.208 0.000 1.161 219 V CB 0.499 32.470 31.823 0.247 0.000 0.916 219 V HN 0.025 nan 8.190 nan 0.000 0.490 220 L N 4.622 125.975 121.223 0.217 0.000 2.395 220 L HA 0.141 4.480 4.340 -0.000 0.000 0.269 220 L C 1.409 178.388 176.870 0.182 0.000 1.133 220 L CA -0.173 54.804 54.840 0.228 0.000 0.812 220 L CB 0.516 42.753 42.059 0.297 0.000 1.125 220 L HN 0.848 nan 8.230 nan 0.000 0.452 221 W N 3.673 124.973 121.300 0.001 0.000 2.305 221 W HA -0.153 4.507 4.660 -0.001 0.000 0.308 221 W C -0.915 175.520 176.519 -0.141 0.000 1.226 221 W CA 1.547 58.854 57.345 -0.063 0.000 1.253 221 W CB -0.878 28.525 29.460 -0.095 0.000 1.146 221 W HN 0.489 nan 8.180 nan 0.000 0.507 222 P HA -0.139 nan 4.420 nan 0.000 0.219 222 P C 0.839 177.722 177.300 -0.696 0.000 1.146 222 P CA 2.022 64.558 63.100 -0.941 0.000 0.808 222 P CB -0.276 30.338 31.700 -1.810 0.000 0.779 223 D N -2.222 117.942 120.400 -0.392 0.000 2.350 223 D HA 0.013 4.653 4.640 -0.000 0.000 0.213 223 D C 0.326 176.530 176.300 -0.160 0.000 1.031 223 D CA -0.030 53.879 54.000 -0.152 0.000 0.861 223 D CB -0.342 40.499 40.800 0.069 0.000 0.926 223 D HN 0.159 nan 8.370 nan 0.000 0.520 224 F N 3.306 123.014 119.950 -0.404 0.000 2.519 224 F HA 0.067 4.594 4.527 -0.000 0.000 0.375 224 F C 0.539 176.109 175.800 -0.383 0.000 1.084 224 F CA -0.479 57.308 58.000 -0.355 0.000 1.147 224 F CB 0.259 38.999 39.000 -0.433 0.000 1.088 224 F HN -0.134 nan 8.300 nan 0.000 0.555 225 D N 2.656 122.673 120.400 -0.638 0.000 2.723 225 D HA 0.228 4.868 4.640 -0.000 0.000 0.247 225 D C 0.666 176.612 176.300 -0.590 0.000 1.134 225 D CA -0.436 53.278 54.000 -0.478 0.000 1.099 225 D CB 0.239 40.863 40.800 -0.292 0.000 1.287 225 D HN 0.342 nan 8.370 nan 0.000 0.634 226 E N -0.752 119.176 120.200 -0.452 0.000 2.110 226 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 226 E C 1.809 178.071 176.600 -0.564 0.000 0.988 226 E CA 1.496 57.494 56.400 -0.671 0.000 0.804 226 E CB -0.147 29.340 29.700 -0.355 0.000 0.745 226 E HN 0.567 nan 8.360 nan 0.000 0.458 227 Q N 0.583 120.179 119.800 -0.341 0.000 2.084 227 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 227 Q C 1.170 177.020 176.000 -0.250 0.000 0.978 227 Q CA 1.581 57.251 55.803 -0.222 0.000 0.844 227 Q CB 0.081 28.733 28.738 -0.143 0.000 0.898 227 Q HN 0.228 nan 8.270 nan 0.000 0.426 228 D N -0.056 120.101 120.400 -0.406 0.000 2.097 228 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 228 D C 1.656 177.702 176.300 -0.423 0.000 0.989 228 D CA 0.809 54.539 54.000 -0.451 0.000 0.827 228 D CB -0.372 39.908 40.800 -0.866 0.000 0.966 228 D HN 0.218 nan 8.370 nan 0.000 0.456 229 F N 1.850 121.267 119.950 -0.888 0.000 2.069 229 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 229 F C 2.453 178.115 175.800 -0.230 0.000 1.113 229 F CA 1.474 59.215 58.000 -0.432 0.000 1.214 229 F CB -0.556 38.047 39.000 -0.661 0.000 0.978 229 F HN -0.026 nan 8.300 nan 0.000 0.474 230 E N -0.565 119.582 120.200 -0.087 0.000 2.118 230 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 230 E C 2.472 179.100 176.600 0.046 0.000 0.992 230 E CA 1.347 57.783 56.400 0.060 0.000 0.804 230 E CB -0.767 28.961 29.700 0.047 0.000 0.741 230 E HN 0.434 nan 8.360 nan 0.000 0.458 231 G N 0.500 109.301 108.800 0.001 0.000 2.442 231 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.219 231 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.219 231 G C 1.651 176.494 174.900 -0.094 0.000 1.141 231 G CA 0.941 46.057 45.100 0.027 0.000 0.763 231 G HN 0.440 nan 8.290 nan 0.000 0.554 232 A N 0.396 123.043 122.820 -0.288 0.000 1.930 232 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 232 A C 2.429 179.886 177.584 -0.212 0.000 1.175 232 A CA 1.065 52.618 52.037 -0.808 0.000 0.627 232 A CB -0.329 18.248 19.000 -0.704 0.000 0.815 232 A HN 0.348 nan 8.150 nan 0.000 0.443 233 L N -0.261 120.992 121.223 0.050 0.000 2.046 233 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 233 L C 2.354 179.325 176.870 0.168 0.000 1.077 233 L CA 1.239 56.173 54.840 0.156 0.000 0.747 233 L CB -0.687 41.476 42.059 0.174 0.000 0.896 233 L HN 0.362 nan 8.230 nan 0.000 0.432 234 N N 0.477 119.238 118.700 0.101 0.000 2.058 234 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 234 N C 1.904 177.470 175.510 0.093 0.000 1.037 234 N CA 1.631 54.734 53.050 0.089 0.000 0.848 234 N CB -0.480 38.048 38.487 0.067 0.000 1.021 234 N HN 0.299 nan 8.380 nan 0.000 0.422 235 A N 0.841 123.714 122.820 0.089 0.000 1.892 235 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 235 A C 2.173 179.839 177.584 0.136 0.000 1.188 235 A CA 1.444 53.561 52.037 0.133 0.000 0.631 235 A CB -1.134 17.994 19.000 0.213 0.000 0.822 235 A HN 0.327 nan 8.150 nan 0.000 0.447 236 F N 0.941 120.910 119.950 0.031 0.000 2.069 236 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 236 F C 2.559 178.391 175.800 0.053 0.000 1.113 236 F CA 1.458 59.489 58.000 0.051 0.000 1.214 236 F CB -0.681 38.342 39.000 0.038 0.000 0.978 236 F HN 0.262 nan 8.300 nan 0.000 0.474 237 A N 0.662 123.495 122.820 0.022 0.000 1.883 237 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 237 A C 2.098 179.604 177.584 -0.130 0.000 1.186 237 A CA 2.053 54.051 52.037 -0.065 0.000 0.624 237 A CB -1.090 17.953 19.000 0.071 0.000 0.822 237 A HN 0.553 nan 8.150 nan 0.000 0.444 238 N N -0.226 118.433 118.700 -0.068 0.000 2.120 238 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 238 N C 1.802 177.230 175.510 -0.137 0.000 1.024 238 N CA 1.442 54.444 53.050 -0.080 0.000 0.852 238 N CB -0.440 38.027 38.487 -0.033 0.000 1.003 238 N HN 0.548 nan 8.380 nan 0.000 0.424 239 R N 0.784 121.217 120.500 -0.113 0.000 2.115 239 R HA 0.002 4.341 4.340 -0.000 0.000 0.230 239 R C 1.928 178.159 176.300 -0.115 0.000 1.111 239 R CA 0.686 56.749 56.100 -0.061 0.000 0.976 239 R CB -0.075 30.285 30.300 0.099 0.000 0.870 239 R HN 0.389 nan 8.270 nan 0.000 0.445 240 E N 0.669 120.702 120.200 -0.278 0.000 2.106 240 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 240 E C 1.939 178.444 176.600 -0.158 0.000 0.984 240 E CA 0.917 57.151 56.400 -0.277 0.000 0.806 240 E CB 0.228 29.651 29.700 -0.462 0.000 0.750 240 E HN 0.268 nan 8.360 nan 0.000 0.458 241 R N -0.150 120.252 120.500 -0.164 0.000 2.062 241 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 241 R C 2.524 178.722 176.300 -0.170 0.000 1.128 241 R CA 1.187 57.207 56.100 -0.134 0.000 0.960 241 R CB -0.251 29.979 30.300 -0.116 0.000 0.855 241 R HN 0.013 nan 8.270 nan 0.000 0.432 242 R N -0.066 120.261 120.500 -0.288 0.000 2.119 242 R HA 0.030 4.370 4.340 -0.000 0.000 0.222 242 R C -0.041 175.965 176.300 -0.489 0.000 1.088 242 R CA 0.841 56.660 56.100 -0.468 0.000 0.984 242 R CB 0.255 30.103 30.300 -0.754 0.000 0.884 242 R HN -0.010 nan 8.270 nan 0.000 0.447 243 F N 0.000 119.921 119.950 -0.049 0.000 2.286 243 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 243 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 243 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 243 F HN 0.000 nan 8.300 nan 0.000 0.574