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 1qmy_1_C DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMSLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYD 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.243 176.300 -0.095 0.000 1.140 29 M CA 0.000 55.106 55.300 -0.323 0.000 0.988 29 M CB 0.000 32.034 32.600 -0.944 0.000 1.302 30 E N 4.065 124.226 120.200 -0.065 0.000 2.134 30 E HA 0.624 4.973 4.350 -0.002 0.000 0.278 30 E C -1.826 174.792 176.600 0.030 0.000 0.959 30 E CA -0.487 55.920 56.400 0.012 0.000 0.783 30 E CB 1.160 30.849 29.700 -0.018 0.000 1.095 30 E HN 0.610 nan 8.360 nan 0.000 0.399 31 L N 3.289 124.603 121.223 0.152 0.000 2.334 31 L HA 0.404 4.743 4.340 -0.002 0.000 0.276 31 L C -0.103 176.818 176.870 0.084 0.000 1.014 31 L CA -0.851 54.049 54.840 0.100 0.000 0.815 31 L CB 2.108 44.274 42.059 0.179 0.000 1.268 31 L HN 0.514 nan 8.230 nan 0.000 0.428 32 T N 3.954 118.517 114.554 0.015 0.000 2.733 32 T HA 0.471 4.820 4.350 -0.002 0.000 0.294 32 T C 0.376 175.091 174.700 0.025 0.000 0.956 32 T CA -0.423 61.680 62.100 0.005 0.000 0.987 32 T CB 0.522 69.378 68.868 -0.019 0.000 0.920 32 T HN 0.268 nan 8.240 nan 0.000 0.470 33 L N 2.467 123.710 121.223 0.033 0.000 2.505 33 L HA 0.254 4.593 4.340 -0.002 0.000 0.226 33 L C 2.050 178.934 176.870 0.023 0.000 1.211 33 L CA -0.802 54.087 54.840 0.081 0.000 0.828 33 L CB 0.017 42.127 42.059 0.084 0.000 1.331 33 L HN 0.761 nan 8.230 nan 0.000 0.513 34 Y N 0.784 121.101 120.300 0.030 0.000 2.315 34 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 34 Y C 1.617 177.529 175.900 0.020 0.000 1.154 34 Y CA 1.174 59.292 58.100 0.030 0.000 1.229 34 Y CB -0.887 37.630 38.460 0.094 0.000 0.980 34 Y HN 0.713 nan 8.280 nan 0.000 0.540 35 N N -0.128 118.033 118.700 -0.897 0.000 2.251 35 N HA 0.225 4.964 4.740 -0.002 0.000 0.217 35 N C 1.390 176.712 175.510 -0.315 0.000 1.124 35 N CA 0.278 52.920 53.050 -0.681 0.000 0.843 35 N CB 0.211 38.140 38.487 -0.931 0.000 1.024 35 N HN 0.606 nan 8.380 nan 0.000 0.501 36 G N -0.061 108.614 108.800 -0.208 0.000 2.234 36 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.260 36 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.260 36 G C -0.154 174.680 174.900 -0.109 0.000 0.987 36 G CA 0.363 45.391 45.100 -0.121 0.000 0.625 36 G HN 0.645 nan 8.290 nan 0.000 0.532 37 E N 1.183 121.295 120.200 -0.146 0.000 2.384 37 E HA 0.377 4.726 4.350 -0.002 0.000 0.266 37 E C 0.258 176.814 176.600 -0.073 0.000 1.012 37 E CA -0.092 56.239 56.400 -0.114 0.000 0.901 37 E CB 0.275 29.887 29.700 -0.147 0.000 0.967 37 E HN 0.394 nan 8.360 nan 0.000 0.435 38 K N 3.584 123.950 120.400 -0.057 0.000 2.123 38 K HA 0.389 4.708 4.320 -0.002 0.000 0.259 38 K C -0.410 176.162 176.600 -0.047 0.000 0.960 38 K CA -0.678 55.592 56.287 -0.029 0.000 0.872 38 K CB 1.703 34.186 32.500 -0.029 0.000 1.079 38 K HN 0.343 nan 8.250 nan 0.000 0.440 39 K N 0.931 121.324 120.400 -0.012 0.000 2.542 39 K HA 0.237 4.556 4.320 -0.002 0.000 0.259 39 K C -1.426 175.084 176.600 -0.150 0.000 0.932 39 K CA -0.454 55.747 56.287 -0.144 0.000 0.820 39 K CB 2.156 34.513 32.500 -0.239 0.000 1.345 39 K HN 0.484 nan 8.250 nan 0.000 0.432 40 T N 3.363 117.726 114.554 -0.318 0.000 2.799 40 T HA 0.511 4.860 4.350 -0.002 0.000 0.286 40 T C -1.001 173.370 174.700 -0.547 0.000 0.973 40 T CA -0.130 61.804 62.100 -0.277 0.000 1.035 40 T CB 0.084 68.801 68.868 -0.252 0.000 0.932 40 T HN 0.266 nan 8.240 nan 0.000 0.469 41 F N 1.688 121.551 119.950 -0.145 0.000 2.561 41 F HA 0.621 5.147 4.527 -0.001 0.000 0.321 41 F C -0.640 175.165 175.800 0.008 0.000 1.065 41 F CA -1.103 56.918 58.000 0.034 0.000 0.934 41 F CB 1.508 40.735 39.000 0.379 0.000 1.215 41 F HN 0.430 nan 8.300 nan 0.000 0.471 42 Y N -0.185 120.406 120.300 0.485 0.000 2.509 42 Y HA 0.477 5.026 4.550 -0.002 0.000 0.341 42 Y C 0.266 176.308 175.900 0.237 0.000 1.038 42 Y CA -1.576 56.638 58.100 0.191 0.000 1.089 42 Y CB 1.595 39.927 38.460 -0.213 0.000 1.241 42 Y HN 0.396 nan 8.280 nan 0.000 0.468 43 S N 3.010 118.970 115.700 0.433 0.000 2.572 43 S HA 0.375 4.844 4.470 -0.002 0.000 0.279 43 S C -0.151 174.513 174.600 0.107 0.000 1.341 43 S CA -0.534 57.839 58.200 0.289 0.000 1.043 43 S CB 0.129 63.479 63.200 0.250 0.000 0.887 43 S HN 0.347 nan 8.310 nan 0.000 0.516 44 R N 2.753 123.284 120.500 0.052 0.000 2.561 44 R HA 0.474 4.813 4.340 -0.002 0.000 0.297 44 R C -2.798 173.497 176.300 -0.009 0.000 0.969 44 R CA -2.386 53.705 56.100 -0.015 0.000 0.879 44 R CB 1.428 31.706 30.300 -0.038 0.000 1.178 44 R HN 0.407 nan 8.270 nan 0.000 0.445 45 P HA 0.133 nan 4.420 nan 0.000 0.276 45 P C -0.631 176.665 177.300 -0.008 0.000 1.244 45 P CA -0.460 62.638 63.100 -0.005 0.000 0.801 45 P CB 0.898 32.596 31.700 -0.004 0.000 1.006 46 N N 2.099 120.800 118.700 0.002 0.000 2.851 46 N HA 0.128 4.867 4.740 -0.002 0.000 0.248 46 N C -0.326 175.173 175.510 -0.019 0.000 1.221 46 N CA -0.279 52.775 53.050 0.006 0.000 0.847 46 N CB -0.531 37.977 38.487 0.035 0.000 1.150 46 N HN 0.152 nan 8.380 nan 0.000 0.507 47 N N 0.916 119.584 118.700 -0.054 0.000 2.184 47 N HA 0.075 4.814 4.740 -0.002 0.000 0.206 47 N C -0.576 174.611 175.510 -0.539 0.000 1.151 47 N CA 0.218 53.099 53.050 -0.281 0.000 0.878 47 N CB 0.347 38.608 38.487 -0.378 0.000 1.014 47 N HN 0.517 nan 8.380 nan 0.000 0.512 48 H N -0.253 118.830 119.070 0.022 0.000 2.779 48 H HA 0.166 4.721 4.556 -0.002 0.000 0.230 48 H C -0.843 174.542 175.328 0.094 0.000 1.365 48 H CA -0.708 55.376 56.048 0.060 0.000 1.086 48 H CB 0.118 29.910 29.762 0.051 0.000 2.038 48 H HN -0.154 nan 8.280 nan 0.000 0.558 49 D N 1.804 122.294 120.400 0.151 0.000 2.704 49 D HA -0.214 4.425 4.640 -0.002 0.000 0.232 49 D C -0.251 176.202 176.300 0.256 0.000 1.183 49 D CA 1.210 55.322 54.000 0.186 0.000 0.647 49 D CB -1.299 39.617 40.800 0.195 0.000 1.013 49 D HN 0.885 nan 8.370 nan 0.000 0.415 50 N N -1.683 117.073 118.700 0.093 0.000 2.338 50 N HA 0.461 5.200 4.740 -0.002 0.000 0.251 50 N C 1.398 176.699 175.510 -0.348 0.000 1.199 50 N CA 0.009 52.932 53.050 -0.212 0.000 0.879 50 N CB 0.817 39.128 38.487 -0.293 0.000 1.159 50 N HN 0.121 nan 8.380 nan 0.000 0.514 51 A N 1.100 123.874 122.820 -0.076 0.000 1.940 51 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 51 A C 1.810 179.292 177.584 -0.170 0.000 1.176 51 A CA 1.367 53.330 52.037 -0.123 0.000 0.631 51 A CB -1.098 17.827 19.000 -0.125 0.000 0.814 51 A HN 0.750 nan 8.150 nan 0.000 0.446 52 W N -0.384 120.857 121.300 -0.099 0.000 2.338 52 W HA -0.165 4.495 4.660 -0.001 0.000 0.304 52 W C 1.481 177.935 176.519 -0.108 0.000 1.212 52 W CA 1.279 58.568 57.345 -0.094 0.000 1.264 52 W CB -1.392 28.029 29.460 -0.065 0.000 1.142 52 W HN 0.301 nan 8.180 nan 0.000 0.512 53 L N 2.769 123.238 121.223 -1.257 0.000 2.056 53 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 53 L C 2.214 178.714 176.870 -0.616 0.000 1.078 53 L CA 2.085 56.201 54.840 -1.206 0.000 0.749 53 L CB -1.269 39.787 42.059 -1.671 0.000 0.901 53 L HN -0.162 nan 8.230 nan 0.000 0.433 54 N N 0.347 118.766 118.700 -0.469 0.000 2.120 54 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 54 N C 1.861 177.268 175.510 -0.172 0.000 1.024 54 N CA 1.562 54.457 53.050 -0.258 0.000 0.852 54 N CB -0.537 37.846 38.487 -0.174 0.000 1.003 54 N HN 0.509 nan 8.380 nan 0.000 0.424 55 A N 1.179 123.912 122.820 -0.144 0.000 1.940 55 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 55 A C 2.337 179.877 177.584 -0.074 0.000 1.176 55 A CA 0.957 52.979 52.037 -0.024 0.000 0.631 55 A CB -0.655 18.352 19.000 0.012 0.000 0.814 55 A HN 0.227 nan 8.150 nan 0.000 0.446 56 I N -0.432 120.016 120.570 -0.204 0.000 2.202 56 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 56 I C 2.382 178.177 176.117 -0.537 0.000 1.091 56 I CA 1.077 62.131 61.300 -0.410 0.000 1.368 56 I CB -0.339 37.394 38.000 -0.445 0.000 1.058 56 I HN 0.301 nan 8.210 nan 0.000 0.410 57 L N 0.005 121.011 121.223 -0.362 0.000 2.042 57 L HA -0.245 4.095 4.340 -0.002 0.000 0.210 57 L C 2.784 179.518 176.870 -0.226 0.000 1.076 57 L CA 1.238 55.953 54.840 -0.210 0.000 0.749 57 L CB -0.708 41.316 42.059 -0.059 0.000 0.893 57 L HN 0.329 nan 8.230 nan 0.000 0.432 58 Q N -0.308 119.374 119.800 -0.197 0.000 2.084 58 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 58 Q C 2.259 177.877 176.000 -0.636 0.000 0.978 58 Q CA 1.410 57.000 55.803 -0.355 0.000 0.844 58 Q CB -0.583 27.912 28.738 -0.406 0.000 0.898 58 Q HN 0.390 nan 8.270 nan 0.000 0.426 59 L N -0.002 120.957 121.223 -0.440 0.000 2.046 59 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 59 L C 2.036 179.022 176.870 0.193 0.000 1.077 59 L CA 1.596 56.378 54.840 -0.097 0.000 0.747 59 L CB -0.571 41.585 42.059 0.162 0.000 0.896 59 L HN -0.018 nan 8.230 nan 0.000 0.432 60 F N 0.122 120.031 119.950 -0.068 0.000 2.171 60 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 60 F C 2.766 178.488 175.800 -0.130 0.000 1.090 60 F CA 1.390 59.366 58.000 -0.041 0.000 1.293 60 F CB -1.058 37.951 39.000 0.016 0.000 1.013 60 F HN 0.189 nan 8.300 nan 0.000 0.486 61 R N -0.173 120.254 120.500 -0.122 0.000 2.073 61 R HA -0.241 4.098 4.340 -0.002 0.000 0.234 61 R C 2.201 178.423 176.300 -0.131 0.000 1.134 61 R CA 1.599 57.486 56.100 -0.355 0.000 0.952 61 R CB -1.585 28.279 30.300 -0.728 0.000 0.850 61 R HN 0.291 nan 8.270 nan 0.000 0.433 62 Y N 0.303 120.576 120.300 -0.045 0.000 2.165 62 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 62 Y C 1.703 177.679 175.900 0.128 0.000 1.155 62 Y CA 2.073 60.272 58.100 0.165 0.000 1.164 62 Y CB 0.039 38.674 38.460 0.292 0.000 0.978 62 Y HN 0.052 nan 8.280 nan 0.000 0.513 63 V N -2.271 117.826 119.914 0.304 0.000 3.514 63 V HA 0.201 4.320 4.120 -0.002 0.000 0.301 63 V C 0.252 176.377 176.094 0.051 0.000 1.346 63 V CA 0.562 62.981 62.300 0.198 0.000 1.156 63 V CB -0.848 31.115 31.823 0.234 0.000 1.029 63 V HN 0.433 nan 8.190 nan 0.000 0.428 64 E N 0.182 120.379 120.200 -0.004 0.000 2.389 64 E HA -0.247 4.102 4.350 -0.002 0.000 0.243 64 E C 0.211 176.787 176.600 -0.041 0.000 1.154 64 E CA 0.971 57.343 56.400 -0.047 0.000 0.723 64 E CB -1.056 28.610 29.700 -0.056 0.000 1.261 64 E HN 0.870 nan 8.360 nan 0.000 0.390 65 E N 1.398 121.560 120.200 -0.063 0.000 2.223 65 E HA 0.110 4.459 4.350 -0.002 0.000 0.282 65 E C -1.474 175.078 176.600 -0.080 0.000 1.046 65 E CA -2.146 54.150 56.400 -0.174 0.000 0.857 65 E CB 0.792 30.159 29.700 -0.555 0.000 1.055 65 E HN -0.051 nan 8.360 nan 0.000 0.409 66 P HA -0.041 nan 4.420 nan 0.000 0.245 66 P C 1.093 178.464 177.300 0.119 0.000 1.206 66 P CA 0.091 63.236 63.100 0.075 0.000 0.781 66 P CB -0.009 31.745 31.700 0.091 0.000 0.994 67 F N 0.984 120.863 119.950 -0.118 0.000 2.085 67 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 67 F C 1.217 176.982 175.800 -0.058 0.000 1.096 67 F CA 1.833 59.726 58.000 -0.179 0.000 1.227 67 F CB -0.513 38.215 39.000 -0.453 0.000 0.983 67 F HN -0.214 nan 8.300 nan 0.000 0.482 68 F N 0.004 120.061 119.950 0.179 0.000 2.708 68 F HA 0.171 4.697 4.527 -0.002 0.000 0.300 68 F C 1.532 177.217 175.800 -0.192 0.000 1.118 68 F CA -0.726 57.169 58.000 -0.176 0.000 1.307 68 F CB -0.722 38.244 39.000 -0.057 0.000 0.986 68 F HN -0.151 nan 8.300 nan 0.000 0.522 69 D N 0.728 121.232 120.400 0.174 0.000 2.158 69 D HA -0.244 4.395 4.640 -0.002 0.000 0.197 69 D C 2.325 178.736 176.300 0.185 0.000 0.995 69 D CA 1.498 55.609 54.000 0.186 0.000 0.846 69 D CB -0.399 40.507 40.800 0.176 0.000 0.941 69 D HN 0.516 nan 8.370 nan 0.000 0.456 70 W N 0.823 122.198 121.300 0.124 0.000 2.421 70 W HA -0.077 4.582 4.660 -0.002 0.000 0.270 70 W C 1.237 177.814 176.519 0.097 0.000 1.233 70 W CA 0.356 57.752 57.345 0.084 0.000 1.226 70 W CB -0.998 28.483 29.460 0.034 0.000 1.121 70 W HN -0.140 nan 8.180 nan 0.000 0.579 71 V N 0.257 119.867 119.914 -0.507 0.000 2.492 71 V HA -0.200 3.919 4.120 -0.002 0.000 0.241 71 V C 2.168 178.167 176.094 -0.158 0.000 1.041 71 V CA 1.355 63.344 62.300 -0.518 0.000 1.057 71 V CB -1.183 30.119 31.823 -0.868 0.000 0.711 71 V HN 0.004 nan 8.190 nan 0.000 0.468 72 Y N 1.261 121.462 120.300 -0.164 0.000 2.274 72 Y HA -0.159 4.390 4.550 -0.002 0.000 0.290 72 Y C 2.323 178.257 175.900 0.057 0.000 1.145 72 Y CA 1.827 59.914 58.100 -0.022 0.000 1.203 72 Y CB 0.174 38.662 38.460 0.047 0.000 0.984 72 Y HN 0.221 nan 8.280 nan 0.000 0.533 73 S N -1.108 114.687 115.700 0.159 0.000 2.572 73 S HA 0.098 4.567 4.470 -0.002 0.000 0.228 73 S C 0.417 175.008 174.600 -0.014 0.000 0.963 73 S CA 0.019 58.267 58.200 0.080 0.000 0.939 73 S CB -0.014 63.291 63.200 0.175 0.000 0.804 73 S HN 0.261 nan 8.310 nan 0.000 0.480 74 S N 2.331 118.017 115.700 -0.025 0.000 2.565 74 S HA 0.267 4.736 4.470 -0.002 0.000 0.276 74 S C -1.904 172.648 174.600 -0.081 0.000 1.326 74 S CA -1.269 56.920 58.200 -0.018 0.000 1.045 74 S CB 0.802 64.015 63.200 0.022 0.000 0.918 74 S HN 0.018 nan 8.310 nan 0.000 0.505 75 P HA 0.123 nan 4.420 nan 0.000 0.237 75 P C -0.361 176.900 177.300 -0.065 0.000 1.178 75 P CA 0.650 63.699 63.100 -0.085 0.000 0.766 75 P CB 0.181 31.846 31.700 -0.058 0.000 0.876 76 E N -0.493 119.682 120.200 -0.040 0.000 2.232 76 E HA 0.206 4.555 4.350 -0.002 0.000 0.264 76 E C -0.357 176.218 176.600 -0.042 0.000 0.973 76 E CA -0.959 55.425 56.400 -0.026 0.000 0.849 76 E CB 0.923 30.626 29.700 0.004 0.000 1.198 76 E HN -0.060 nan 8.360 nan 0.000 0.407 77 N N 2.035 120.716 118.700 -0.031 0.000 2.439 77 N HA 0.075 4.814 4.740 -0.002 0.000 0.243 77 N C -0.122 175.360 175.510 -0.047 0.000 1.088 77 N CA -0.145 52.878 53.050 -0.044 0.000 0.940 77 N CB 0.267 38.751 38.487 -0.005 0.000 1.180 77 N HN 0.364 nan 8.380 nan 0.000 0.505 78 L N 3.254 124.424 121.223 -0.087 0.000 2.783 78 L HA 0.089 4.429 4.340 -0.002 0.000 0.236 78 L C 1.611 178.375 176.870 -0.178 0.000 1.225 78 L CA -0.102 54.694 54.840 -0.073 0.000 1.026 78 L CB -0.252 41.795 42.059 -0.020 0.000 1.314 78 L HN 0.605 nan 8.230 nan 0.000 0.489 79 T N 0.491 114.915 114.554 -0.217 0.000 2.635 79 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 79 T C 1.980 176.490 174.700 -0.317 0.000 1.040 79 T CA 1.532 63.446 62.100 -0.310 0.000 1.156 79 T CB -0.107 68.599 68.868 -0.270 0.000 0.863 79 T HN 0.303 nan 8.240 nan 0.000 0.430 80 L N 0.588 121.614 121.223 -0.329 0.000 2.046 80 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 80 L C 2.749 179.602 176.870 -0.029 0.000 1.077 80 L CA 1.466 56.184 54.840 -0.203 0.000 0.747 80 L CB -0.582 41.394 42.059 -0.138 0.000 0.896 80 L HN 0.361 nan 8.230 nan 0.000 0.432 81 E N -0.027 120.193 120.200 0.033 0.000 2.204 81 E HA -0.190 4.160 4.350 -0.002 0.000 0.194 81 E C 2.246 178.999 176.600 0.255 0.000 0.989 81 E CA 0.993 57.500 56.400 0.177 0.000 0.824 81 E CB -0.089 29.783 29.700 0.286 0.000 0.756 81 E HN 0.513 nan 8.360 nan 0.000 0.477 82 A N 1.210 124.071 122.820 0.069 0.000 1.897 82 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 82 A C 2.152 179.785 177.584 0.082 0.000 1.181 82 A CA 0.762 52.802 52.037 0.005 0.000 0.620 82 A CB -0.435 18.238 19.000 -0.546 0.000 0.821 82 A HN 0.101 nan 8.150 nan 0.000 0.443 83 I N -0.335 120.217 120.570 -0.030 0.000 2.163 83 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 83 I C 2.585 178.761 176.117 0.099 0.000 1.085 83 I CA 1.942 63.251 61.300 0.015 0.000 1.347 83 I CB -0.266 37.607 38.000 -0.212 0.000 1.044 83 I HN 0.392 nan 8.210 nan 0.000 0.408 84 K N 0.829 121.301 120.400 0.121 0.000 2.032 84 K HA -0.299 4.020 4.320 -0.002 0.000 0.209 84 K C 2.240 178.961 176.600 0.201 0.000 1.048 84 K CA 1.925 58.322 56.287 0.182 0.000 0.927 84 K CB -0.195 32.410 32.500 0.175 0.000 0.712 84 K HN 0.309 nan 8.250 nan 0.000 0.441 85 Q N 0.522 120.473 119.800 0.251 0.000 2.084 85 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 85 Q C 2.152 178.337 176.000 0.308 0.000 0.978 85 Q CA 1.401 57.376 55.803 0.286 0.000 0.844 85 Q CB -0.029 28.947 28.738 0.397 0.000 0.898 85 Q HN 0.404 nan 8.270 nan 0.000 0.426 86 L N 0.284 121.718 121.223 0.351 0.000 2.093 86 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 86 L C 2.318 179.325 176.870 0.229 0.000 1.085 86 L CA 1.165 56.212 54.840 0.345 0.000 0.755 86 L CB -0.337 41.976 42.059 0.423 0.000 0.904 86 L HN 0.288 nan 8.230 nan 0.000 0.435 87 E N 0.069 120.386 120.200 0.195 0.000 2.077 87 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 87 E C 1.690 178.372 176.600 0.137 0.000 0.989 87 E CA 1.271 57.761 56.400 0.149 0.000 0.800 87 E CB -0.024 29.771 29.700 0.159 0.000 0.746 87 E HN 0.476 nan 8.360 nan 0.000 0.452 88 D N 0.672 121.161 120.400 0.148 0.000 2.144 88 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 88 D C 2.018 178.392 176.300 0.123 0.000 0.984 88 D CA 0.850 54.925 54.000 0.124 0.000 0.834 88 D CB -0.117 40.755 40.800 0.120 0.000 0.955 88 D HN 0.179 nan 8.370 nan 0.000 0.465 89 L N 0.296 121.611 121.223 0.154 0.000 2.313 89 L HA -0.044 4.295 4.340 -0.002 0.000 0.214 89 L C 2.168 179.116 176.870 0.129 0.000 1.119 89 L CA 1.328 56.258 54.840 0.150 0.000 0.809 89 L CB -0.147 42.023 42.059 0.185 0.000 0.933 89 L HN 0.143 nan 8.230 nan 0.000 0.449 90 T N -5.849 108.777 114.554 0.121 0.000 2.975 90 T HA 0.268 4.617 4.350 -0.002 0.000 0.261 90 T C 1.421 176.164 174.700 0.071 0.000 0.984 90 T CA 0.461 62.619 62.100 0.097 0.000 0.911 90 T CB 0.974 69.901 68.868 0.097 0.000 1.127 90 T HN 0.305 nan 8.240 nan 0.000 0.514 91 G N 1.692 110.535 108.800 0.072 0.000 2.168 91 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.263 91 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.263 91 G C -0.040 174.886 174.900 0.044 0.000 0.977 91 G CA 0.531 45.665 45.100 0.056 0.000 0.659 91 G HN 0.670 nan 8.290 nan 0.000 0.533 92 L N -0.108 121.138 121.223 0.039 0.000 2.416 92 L HA 0.662 5.001 4.340 -0.002 0.000 0.262 92 L C 0.624 177.507 176.870 0.022 0.000 1.093 92 L CA -0.990 53.856 54.840 0.008 0.000 0.801 92 L CB 1.013 43.052 42.059 -0.034 0.000 1.191 92 L HN 0.188 nan 8.230 nan 0.000 0.459 93 E N 1.691 121.895 120.200 0.007 0.000 2.130 93 E HA 0.289 4.638 4.350 -0.002 0.000 0.284 93 E C -0.670 175.926 176.600 -0.007 0.000 1.018 93 E CA 0.125 56.553 56.400 0.046 0.000 0.817 93 E CB 0.685 30.410 29.700 0.043 0.000 1.078 93 E HN 0.509 nan 8.360 nan 0.000 0.396 94 L N 4.378 125.615 121.223 0.024 0.000 3.202 94 L HA 0.282 4.621 4.340 -0.002 0.000 0.278 94 L C 0.358 177.240 176.870 0.021 0.000 1.268 94 L CA -0.153 54.642 54.840 -0.074 0.000 1.034 94 L CB -0.066 41.962 42.059 -0.052 0.000 1.407 94 L HN 0.663 nan 8.230 nan 0.000 0.581 95 H N -0.294 118.845 119.070 0.115 0.000 2.563 95 H HA 0.139 4.694 4.556 -0.002 0.000 0.264 95 H C 0.500 175.922 175.328 0.157 0.000 0.957 95 H CA 0.578 56.721 56.048 0.157 0.000 1.173 95 H CB 0.633 30.463 29.762 0.114 0.000 1.420 95 H HN 0.261 nan 8.280 nan 0.000 0.551 96 E N 0.431 120.739 120.200 0.180 0.000 3.388 96 E HA 0.358 4.707 4.350 -0.002 0.000 0.214 96 E C -0.093 176.553 176.600 0.077 0.000 1.040 96 E CA -0.127 56.353 56.400 0.133 0.000 1.327 96 E CB 1.057 30.810 29.700 0.090 0.000 1.243 96 E HN 0.452 nan 8.360 nan 0.000 0.444 97 G N -0.114 108.757 108.800 0.118 0.000 2.603 97 G HA2 0.185 4.144 3.960 -0.002 0.000 0.686 97 G HA3 0.185 4.144 3.960 -0.002 0.000 0.686 97 G C -0.258 174.224 174.900 -0.696 0.000 1.286 97 G CA -0.739 44.325 45.100 -0.060 0.000 0.871 97 G HN 0.515 nan 8.290 nan 0.000 0.568 98 G N -0.608 107.490 108.800 -1.171 0.000 2.601 98 G HA2 0.863 4.822 3.960 -0.002 0.000 0.291 98 G HA3 0.863 4.822 3.960 -0.002 0.000 0.291 98 G C -3.327 171.160 174.900 -0.688 0.000 1.456 98 G CA -0.027 44.286 45.100 -1.312 0.000 0.804 98 G HN 0.897 nan 8.290 nan 0.000 0.499 99 P HA 0.315 nan 4.420 nan 0.000 0.284 99 P C -2.153 175.110 177.300 -0.062 0.000 1.432 99 P CA -1.665 61.334 63.100 -0.169 0.000 0.929 99 P CB 2.411 34.032 31.700 -0.133 0.000 1.158 100 P HA -0.191 nan 4.420 nan 0.000 0.215 100 P C 1.439 178.790 177.300 0.086 0.000 1.153 100 P CA 1.536 64.724 63.100 0.148 0.000 0.853 100 P CB -0.167 31.623 31.700 0.150 0.000 0.788 101 A N -0.213 122.628 122.820 0.034 0.000 1.898 101 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 101 A C 2.356 179.987 177.584 0.077 0.000 1.181 101 A CA 1.400 53.454 52.037 0.028 0.000 0.620 101 A CB -1.589 17.391 19.000 -0.033 0.000 0.819 101 A HN 0.126 nan 8.150 nan 0.000 0.442 102 L N -0.621 120.627 121.223 0.043 0.000 2.093 102 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 102 L C 2.475 179.433 176.870 0.147 0.000 1.085 102 L CA 0.727 55.617 54.840 0.083 0.000 0.755 102 L CB -0.568 41.495 42.059 0.006 0.000 0.904 102 L HN 0.227 nan 8.230 nan 0.000 0.435 103 V N 0.346 120.324 119.914 0.107 0.000 2.295 103 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 103 V C 2.342 178.540 176.094 0.173 0.000 1.049 103 V CA 1.870 64.255 62.300 0.143 0.000 1.024 103 V CB -0.261 31.677 31.823 0.192 0.000 0.648 103 V HN 0.293 nan 8.190 nan 0.000 0.447 104 I N -0.951 119.727 120.570 0.182 0.000 2.226 104 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 104 I C 2.393 178.609 176.117 0.165 0.000 1.100 104 I CA 1.956 63.365 61.300 0.182 0.000 1.374 104 I CB -0.393 37.723 38.000 0.193 0.000 1.057 104 I HN 0.512 nan 8.210 nan 0.000 0.413 105 W N 2.123 123.428 121.300 0.007 0.000 2.338 105 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 105 W C 2.140 178.669 176.519 0.017 0.000 1.212 105 W CA 1.518 58.861 57.345 -0.004 0.000 1.264 105 W CB -0.320 29.132 29.460 -0.014 0.000 1.142 105 W HN 0.205 nan 8.180 nan 0.000 0.512 106 N N 1.088 119.898 118.700 0.182 0.000 2.381 106 N HA -0.144 4.595 4.740 -0.002 0.000 0.182 106 N C 1.510 177.050 175.510 0.051 0.000 1.025 106 N CA 1.856 54.965 53.050 0.097 0.000 0.888 106 N CB -0.479 38.091 38.487 0.139 0.000 0.965 106 N HN 0.488 nan 8.380 nan 0.000 0.438 107 I N -1.806 118.730 120.570 -0.057 0.000 4.025 107 I HA 0.165 4.335 4.170 -0.002 0.000 0.336 107 I C 1.519 177.352 176.117 -0.474 0.000 1.390 107 I CA -0.194 60.940 61.300 -0.277 0.000 1.099 107 I CB 0.094 37.875 38.000 -0.365 0.000 1.049 107 I HN -0.118 nan 8.210 nan 0.000 0.394 108 K N 2.170 122.392 120.400 -0.297 0.000 2.218 108 K HA -0.232 4.087 4.320 -0.002 0.000 0.205 108 K C 1.738 178.127 176.600 -0.352 0.000 1.046 108 K CA 2.033 58.119 56.287 -0.335 0.000 0.933 108 K CB -0.798 31.488 32.500 -0.358 0.000 0.728 108 K HN 0.650 nan 8.250 nan 0.000 0.454 109 H N 0.479 119.365 119.070 -0.307 0.000 2.556 109 H HA 0.099 4.654 4.556 -0.002 0.000 0.268 109 H C 1.378 176.559 175.328 -0.245 0.000 0.996 109 H CA 0.342 56.242 56.048 -0.247 0.000 1.157 109 H CB -0.130 29.514 29.762 -0.198 0.000 1.355 109 H HN 0.258 nan 8.280 nan 0.000 0.597 110 L N 0.732 121.460 121.223 -0.825 0.000 2.640 110 L HA 0.282 4.621 4.340 -0.002 0.000 0.230 110 L C 0.392 176.900 176.870 -0.604 0.000 1.123 110 L CA -0.034 54.434 54.840 -0.619 0.000 0.900 110 L CB 0.341 42.032 42.059 -0.613 0.000 1.146 110 L HN 0.037 nan 8.230 nan 0.000 0.484 111 L N -0.866 119.981 121.223 -0.627 0.000 2.387 111 L HA 0.286 4.625 4.340 -0.002 0.000 0.266 111 L C 0.880 177.425 176.870 -0.542 0.000 1.059 111 L CA -0.733 53.747 54.840 -0.599 0.000 0.801 111 L CB 0.848 42.572 42.059 -0.559 0.000 1.223 111 L HN 0.073 nan 8.230 nan 0.000 0.456 112 H N -0.367 118.584 119.070 -0.198 0.000 2.520 112 H HA 0.210 4.765 4.556 -0.001 0.000 0.284 112 H C -0.474 174.773 175.328 -0.135 0.000 1.037 112 H CA 0.030 55.998 56.048 -0.133 0.000 1.168 112 H CB 0.432 30.138 29.762 -0.094 0.000 1.497 112 H HN 0.471 nan 8.280 nan 0.000 0.547 113 T N 0.295 114.773 114.554 -0.127 0.000 2.807 113 T HA 0.392 4.741 4.350 -0.002 0.000 0.279 113 T C 0.798 175.432 174.700 -0.111 0.000 0.993 113 T CA -0.714 61.322 62.100 -0.106 0.000 0.970 113 T CB 2.137 70.914 68.868 -0.153 0.000 0.950 113 T HN 0.306 nan 8.240 nan 0.000 0.441 114 G N 2.935 111.698 108.800 -0.062 0.000 2.343 114 G HA2 0.460 4.419 3.960 -0.002 0.000 0.254 114 G HA3 0.460 4.419 3.960 -0.002 0.000 0.254 114 G C -0.421 174.440 174.900 -0.065 0.000 1.277 114 G CA -0.328 44.735 45.100 -0.062 0.000 0.909 114 G HN 0.566 nan 8.290 nan 0.000 0.502 115 I N 2.351 122.867 120.570 -0.090 0.000 2.378 115 I HA 0.588 4.757 4.170 -0.002 0.000 0.291 115 I C 0.784 176.895 176.117 -0.010 0.000 0.992 115 I CA -0.537 60.726 61.300 -0.061 0.000 1.154 115 I CB 0.916 38.858 38.000 -0.096 0.000 1.315 115 I HN 0.595 nan 8.210 nan 0.000 0.448 116 G N 4.300 113.134 108.800 0.057 0.000 3.166 116 G HA2 0.776 4.735 3.960 -0.002 0.000 0.267 116 G HA3 0.776 4.735 3.960 -0.002 0.000 0.267 116 G C -0.757 174.245 174.900 0.169 0.000 1.256 116 G CA -0.241 44.946 45.100 0.146 0.000 0.859 116 G HN 0.556 nan 8.290 nan 0.000 0.590 117 T N -3.594 111.016 114.554 0.094 0.000 2.926 117 T HA 0.609 4.959 4.350 -0.002 0.000 0.289 117 T C 1.492 176.197 174.700 0.008 0.000 1.054 117 T CA 0.588 62.686 62.100 -0.004 0.000 1.015 117 T CB 1.514 70.370 68.868 -0.021 0.000 1.167 117 T HN 1.236 nan 8.240 nan 0.000 0.526 118 A N 0.960 123.820 122.820 0.067 0.000 1.940 118 A HA -0.014 4.305 4.320 -0.002 0.000 0.219 118 A C 2.360 180.043 177.584 0.164 0.000 1.176 118 A CA 2.142 54.330 52.037 0.252 0.000 0.631 118 A CB -1.375 17.835 19.000 0.350 0.000 0.814 118 A HN 0.813 nan 8.150 nan 0.000 0.446 119 S N -1.647 114.111 115.700 0.096 0.000 2.478 119 S HA 0.102 4.571 4.470 -0.002 0.000 0.222 119 S C 1.238 175.880 174.600 0.071 0.000 1.008 119 S CA 0.209 58.455 58.200 0.075 0.000 0.928 119 S CB 0.119 63.348 63.200 0.048 0.000 0.781 119 S HN 0.430 nan 8.310 nan 0.000 0.518 120 R N 1.707 122.250 120.500 0.072 0.000 2.585 120 R HA 0.336 4.675 4.340 -0.002 0.000 0.278 120 R C -3.310 173.034 176.300 0.073 0.000 1.663 120 R CA -2.242 53.901 56.100 0.072 0.000 1.592 120 R CB 0.421 30.766 30.300 0.076 0.000 1.200 120 R HN 0.150 nan 8.270 nan 0.000 0.611 121 P HA 0.107 nan 4.420 nan 0.000 0.271 121 P C -0.391 176.934 177.300 0.041 0.000 1.238 121 P CA 0.100 63.234 63.100 0.057 0.000 0.794 121 P CB 0.873 32.629 31.700 0.093 0.000 0.959 122 S N -1.432 114.279 115.700 0.018 0.000 2.724 122 S HA 0.129 4.598 4.470 -0.002 0.000 0.278 122 S C 0.876 175.483 174.600 0.011 0.000 1.190 122 S CA -0.536 57.672 58.200 0.014 0.000 0.860 122 S CB 0.382 63.579 63.200 -0.005 0.000 1.206 122 S HN 0.512 nan 8.310 nan 0.000 0.507 123 E N -0.034 120.176 120.200 0.017 0.000 2.085 123 E HA -0.066 4.283 4.350 -0.002 0.000 0.194 123 E C -0.078 176.523 176.600 0.002 0.000 0.994 123 E CA 1.382 57.804 56.400 0.037 0.000 0.801 123 E CB 0.099 29.825 29.700 0.044 0.000 0.743 123 E HN 0.325 nan 8.360 nan 0.000 0.453 124 V N 0.194 120.082 119.914 -0.042 0.000 2.628 124 V HA 0.293 4.412 4.120 -0.002 0.000 0.306 124 V C -0.561 175.407 176.094 -0.210 0.000 1.045 124 V CA -0.878 61.357 62.300 -0.108 0.000 0.905 124 V CB 1.776 33.582 31.823 -0.029 0.000 0.997 124 V HN 0.263 nan 8.190 nan 0.000 0.436 125 C N 3.555 122.561 119.300 -0.491 0.000 2.563 125 C HA 0.744 5.203 4.460 -0.002 0.000 0.314 125 C C 0.024 174.602 174.990 -0.687 0.000 1.199 125 C CA -0.901 57.735 59.018 -0.638 0.000 1.564 125 C CB 1.458 28.565 27.740 -1.055 0.000 2.173 125 C HN 0.787 nan 8.230 nan 0.000 0.485 126 V N 1.663 121.388 119.914 -0.316 0.000 2.716 126 V HA 0.801 4.920 4.120 -0.002 0.000 0.304 126 V C 0.322 176.319 176.094 -0.161 0.000 1.053 126 V CA -0.547 61.626 62.300 -0.211 0.000 0.984 126 V CB 0.998 32.757 31.823 -0.106 0.000 1.021 126 V HN 0.864 nan 8.190 nan 0.000 0.467 127 V N 0.975 120.859 119.914 -0.050 0.000 3.051 127 V HA 0.545 4.664 4.120 -0.002 0.000 0.306 127 V C 0.406 176.478 176.094 -0.037 0.000 1.083 127 V CA 0.466 62.802 62.300 0.060 0.000 1.104 127 V CB 1.005 32.867 31.823 0.064 0.000 1.027 127 V HN 1.167 nan 8.190 nan 0.000 0.483 128 D N -0.553 119.844 120.400 -0.004 0.000 2.651 128 D HA 0.348 4.987 4.640 -0.002 0.000 0.280 128 D C 0.930 177.213 176.300 -0.028 0.000 1.496 128 D CA 0.316 54.286 54.000 -0.051 0.000 0.792 128 D CB 0.298 41.063 40.800 -0.058 0.000 1.144 128 D HN 1.543 nan 8.370 nan 0.000 0.470 129 G N 0.008 108.802 108.800 -0.011 0.000 2.232 129 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.226 129 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.226 129 G C 0.513 175.416 174.900 0.004 0.000 0.996 129 G CA 0.085 45.180 45.100 -0.009 0.000 0.626 129 G HN 0.437 nan 8.290 nan 0.000 0.509 130 T N 2.765 117.331 114.554 0.020 0.000 2.934 130 T HA 0.385 4.734 4.350 -0.002 0.000 0.306 130 T C -0.014 174.695 174.700 0.014 0.000 1.042 130 T CA 0.326 62.441 62.100 0.025 0.000 1.145 130 T CB 0.893 69.793 68.868 0.054 0.000 0.982 130 T HN 0.252 nan 8.240 nan 0.000 0.544 131 D N 3.392 123.793 120.400 0.001 0.000 2.351 131 D HA 0.197 4.836 4.640 -0.002 0.000 0.251 131 D C 0.180 176.466 176.300 -0.024 0.000 1.137 131 D CA -0.044 53.950 54.000 -0.011 0.000 0.879 131 D CB 0.587 41.377 40.800 -0.016 0.000 1.181 131 D HN 0.236 nan 8.370 nan 0.000 0.448 132 M N 0.709 120.289 119.600 -0.033 0.000 2.537 132 M HA 0.327 4.806 4.480 -0.002 0.000 0.324 132 M C 0.239 176.491 176.300 -0.080 0.000 1.187 132 M CA -0.820 54.444 55.300 -0.059 0.000 0.993 132 M CB 1.471 34.039 32.600 -0.054 0.000 1.666 132 M HN 0.210 nan 8.290 nan 0.000 0.461 133 S N 0.924 116.525 115.700 -0.166 0.000 2.542 133 S HA 0.582 5.051 4.470 -0.002 0.000 0.293 133 S C 0.785 175.049 174.600 -0.561 0.000 1.089 133 S CA -0.733 57.316 58.200 -0.251 0.000 0.961 133 S CB 1.131 64.221 63.200 -0.184 0.000 1.062 133 S HN 0.737 nan 8.310 nan 0.000 0.483 134 L N 2.738 123.618 121.223 -0.572 0.000 2.353 134 L HA -0.033 4.306 4.340 -0.002 0.000 0.220 134 L C 2.627 179.180 176.870 -0.527 0.000 1.133 134 L CA 1.328 55.677 54.840 -0.820 0.000 0.798 134 L CB -0.720 40.986 42.059 -0.589 0.000 0.922 134 L HN 0.870 nan 8.230 nan 0.000 0.445 135 A N -0.551 122.077 122.820 -0.321 0.000 2.119 135 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 135 A C 1.665 179.207 177.584 -0.069 0.000 1.153 135 A CA 1.159 53.123 52.037 -0.122 0.000 0.692 135 A CB -0.229 18.709 19.000 -0.103 0.000 0.799 135 A HN 0.329 nan 8.150 nan 0.000 0.458 136 D N -0.958 119.276 120.400 -0.277 0.000 2.347 136 D HA 0.179 4.818 4.640 -0.002 0.000 0.215 136 D C 0.086 176.449 176.300 0.105 0.000 0.976 136 D CA 0.727 54.686 54.000 -0.069 0.000 0.884 136 D CB -0.000 40.742 40.800 -0.097 0.000 0.915 136 D HN 0.574 nan 8.370 nan 0.000 0.526 137 F N -2.265 117.765 119.950 0.134 0.000 2.713 137 F HA 0.381 4.907 4.527 -0.002 0.000 0.311 137 F C 0.310 176.017 175.800 -0.155 0.000 1.141 137 F CA -1.279 56.642 58.000 -0.132 0.000 0.939 137 F CB 0.505 39.468 39.000 -0.062 0.000 1.325 137 F HN -0.182 nan 8.300 nan 0.000 0.453 138 H N -0.362 118.553 119.070 -0.258 0.000 2.755 138 H HA 0.884 5.439 4.556 -0.001 0.000 0.273 138 H C -0.302 174.884 175.328 -0.235 0.000 1.055 138 H CA -0.058 55.782 56.048 -0.347 0.000 1.191 138 H CB 0.426 29.708 29.762 -0.799 0.000 1.536 138 H HN 0.917 nan 8.280 nan 0.000 0.529 139 A N -0.102 122.666 122.820 -0.088 0.000 2.597 139 A HA 0.742 5.061 4.320 -0.002 0.000 0.292 139 A C -0.536 176.961 177.584 -0.145 0.000 1.057 139 A CA -0.333 51.544 52.037 -0.268 0.000 0.674 139 A CB 1.106 19.566 19.000 -0.900 0.000 1.278 139 A HN 0.758 nan 8.150 nan 0.000 0.416 140 G N -0.575 108.069 108.800 -0.261 0.000 2.451 140 G HA2 0.557 4.516 3.960 -0.002 0.000 0.292 140 G HA3 0.557 4.516 3.960 -0.002 0.000 0.292 140 G C -1.723 172.919 174.900 -0.431 0.000 1.427 140 G CA -0.577 44.244 45.100 -0.464 0.000 0.792 140 G HN 0.833 nan 8.290 nan 0.000 0.498 141 I N 0.351 120.659 120.570 -0.436 0.000 2.359 141 I HA 0.562 4.731 4.170 -0.002 0.000 0.294 141 I C -0.914 174.958 176.117 -0.407 0.000 0.987 141 I CA -0.505 60.695 61.300 -0.166 0.000 1.225 141 I CB 1.338 39.309 38.000 -0.048 0.000 1.366 141 I HN 0.255 nan 8.210 nan 0.000 0.466 142 F N 5.767 125.739 119.950 0.036 0.000 2.577 142 F HA 0.459 4.985 4.527 -0.002 0.000 0.318 142 F C -0.467 175.375 175.800 0.071 0.000 1.065 142 F CA -0.897 57.154 58.000 0.084 0.000 0.929 142 F CB 1.545 40.692 39.000 0.245 0.000 1.237 142 F HN 0.139 nan 8.300 nan 0.000 0.468 143 L N 3.114 124.492 121.223 0.259 0.000 2.265 143 L HA 0.420 4.759 4.340 -0.002 0.000 0.288 143 L C -0.290 176.700 176.870 0.200 0.000 1.058 143 L CA -0.221 54.715 54.840 0.160 0.000 0.809 143 L CB 0.639 42.764 42.059 0.109 0.000 1.179 143 L HN 0.574 nan 8.230 nan 0.000 0.429 144 K N 3.144 123.620 120.400 0.126 0.000 2.208 144 K HA 0.627 4.946 4.320 -0.002 0.000 0.247 144 K C 0.237 176.889 176.600 0.087 0.000 0.953 144 K CA -0.440 55.893 56.287 0.076 0.000 0.837 144 K CB 1.340 33.718 32.500 -0.203 0.000 1.131 144 K HN 0.715 nan 8.250 nan 0.000 0.431 145 G N 4.783 113.621 108.800 0.063 0.000 2.246 145 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.227 145 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.227 145 G C -0.093 174.841 174.900 0.055 0.000 0.404 145 G CA 1.162 46.286 45.100 0.040 0.000 1.034 145 G HN 0.812 nan 8.290 nan 0.000 0.425 146 Q N -0.158 119.679 119.800 0.062 0.000 1.186 146 Q HA -0.216 4.123 4.340 -0.002 0.000 0.287 146 Q C 0.628 176.677 176.000 0.082 0.000 1.002 146 Q CA 1.604 57.443 55.803 0.059 0.000 0.792 146 Q CB -1.245 27.518 28.738 0.041 0.000 3.852 146 Q HN 0.840 nan 8.270 nan 0.000 0.457 147 E N 1.579 121.831 120.200 0.087 0.000 2.422 147 E HA 0.183 4.532 4.350 -0.002 0.000 0.267 147 E C -0.266 176.434 176.600 0.166 0.000 1.466 147 E CA 0.102 56.561 56.400 0.098 0.000 1.767 147 E CB -0.338 29.409 29.700 0.079 0.000 1.471 147 E HN 0.241 nan 8.360 nan 0.000 0.446 148 H N 0.741 119.834 119.070 0.037 0.000 2.887 148 H HA 0.428 4.983 4.556 -0.002 0.000 0.300 148 H C -0.840 174.515 175.328 0.044 0.000 1.038 148 H CA -0.684 55.385 56.048 0.034 0.000 1.352 148 H CB 0.619 30.379 29.762 -0.003 0.000 1.473 148 H HN 0.240 nan 8.280 nan 0.000 0.503 149 A N 4.036 126.695 122.820 -0.269 0.000 2.388 149 A HA 0.593 4.912 4.320 -0.002 0.000 0.257 149 A C -0.297 177.106 177.584 -0.301 0.000 1.095 149 A CA 0.210 52.148 52.037 -0.164 0.000 0.791 149 A CB 0.096 19.084 19.000 -0.020 0.000 1.029 149 A HN 0.729 nan 8.150 nan 0.000 0.489 150 V N -0.231 119.633 119.914 -0.083 0.000 3.159 150 V HA 0.848 4.967 4.120 -0.002 0.000 0.308 150 V C -0.809 175.379 176.094 0.156 0.000 1.190 150 V CA -0.991 61.286 62.300 -0.038 0.000 1.037 150 V CB 1.554 33.309 31.823 -0.113 0.000 1.060 150 V HN 1.006 nan 8.190 nan 0.000 0.437 151 F N 1.825 121.790 119.950 0.025 0.000 2.425 151 F HA 0.945 5.471 4.527 -0.001 0.000 0.331 151 F C 0.107 176.019 175.800 0.187 0.000 1.085 151 F CA 0.113 58.173 58.000 0.100 0.000 1.028 151 F CB 1.495 40.487 39.000 -0.014 0.000 1.177 151 F HN 1.164 nan 8.300 nan 0.000 0.487 152 A N 3.463 125.837 122.820 -0.743 0.000 2.594 152 A HA 0.791 5.110 4.320 -0.002 0.000 0.295 152 A C -1.362 175.958 177.584 -0.441 0.000 1.071 152 A CA -0.195 51.694 52.037 -0.247 0.000 0.685 152 A CB 0.693 19.814 19.000 0.201 0.000 1.285 152 A HN 1.503 nan 8.150 nan 0.000 0.405 153 C N -0.587 118.584 119.300 -0.216 0.000 3.288 153 C HA 0.808 5.267 4.460 -0.002 0.000 0.318 153 C C -0.452 174.104 174.990 -0.724 0.000 1.356 153 C CA -0.797 57.916 59.018 -0.507 0.000 1.359 153 C CB 0.531 28.148 27.740 -0.205 0.000 1.688 153 C HN 0.954 nan 8.230 nan 0.000 0.467 154 V N 2.878 122.169 119.914 -1.037 0.000 2.637 154 V HA 0.557 4.676 4.120 -0.002 0.000 0.296 154 V C 1.042 177.031 176.094 -0.175 0.000 1.046 154 V CA 1.325 63.139 62.300 -0.810 0.000 1.066 154 V CB 1.079 32.619 31.823 -0.471 0.000 0.968 154 V HN 1.250 nan 8.190 nan 0.000 0.483 155 T N 0.116 114.625 114.554 -0.074 0.000 2.864 155 T HA 0.321 4.670 4.350 -0.002 0.000 0.289 155 T C 1.047 175.765 174.700 0.030 0.000 1.082 155 T CA 0.044 62.149 62.100 0.008 0.000 1.009 155 T CB 1.586 70.420 68.868 -0.057 0.000 1.234 155 T HN 0.647 nan 8.240 nan 0.000 0.526 156 S N 0.065 115.773 115.700 0.015 0.000 2.469 156 S HA -0.076 4.393 4.470 -0.002 0.000 0.238 156 S C 1.106 175.740 174.600 0.057 0.000 0.998 156 S CA 1.218 59.434 58.200 0.027 0.000 0.957 156 S CB -0.724 62.479 63.200 0.004 0.000 0.764 156 S HN 0.777 nan 8.310 nan 0.000 0.514 157 N N 1.063 119.814 118.700 0.086 0.000 2.338 157 N HA 0.417 5.156 4.740 -0.002 0.000 0.251 157 N C 0.340 176.033 175.510 0.305 0.000 1.199 157 N CA 0.677 53.837 53.050 0.183 0.000 0.879 157 N CB 0.625 39.236 38.487 0.207 0.000 1.159 157 N HN 0.600 nan 8.380 nan 0.000 0.514 158 G N -0.246 108.687 108.800 0.221 0.000 2.685 158 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.387 158 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.387 158 G C -0.992 174.071 174.900 0.272 0.000 1.324 158 G CA -0.795 44.442 45.100 0.228 0.000 0.878 158 G HN 0.196 nan 8.290 nan 0.000 0.527 159 W N -0.184 121.191 121.300 0.125 0.000 2.308 159 W HA 0.584 5.244 4.660 -0.001 0.000 0.324 159 W C 0.117 176.713 176.519 0.129 0.000 1.387 159 W CA 0.649 58.042 57.345 0.082 0.000 1.250 159 W CB 0.241 29.624 29.460 -0.129 0.000 1.257 159 W HN 0.486 nan 8.180 nan 0.000 0.554 160 Y N 1.764 122.164 120.300 0.167 0.000 2.499 160 Y HA 0.634 5.184 4.550 -0.001 0.000 0.347 160 Y C 0.363 176.303 175.900 0.066 0.000 0.987 160 Y CA -1.623 56.560 58.100 0.138 0.000 1.044 160 Y CB 1.610 40.143 38.460 0.121 0.000 1.245 160 Y HN 0.427 nan 8.280 nan 0.000 0.461 161 A N 3.580 126.393 122.820 -0.012 0.000 2.312 161 A HA 0.787 5.106 4.320 -0.002 0.000 0.328 161 A C -0.947 176.422 177.584 -0.358 0.000 1.158 161 A CA -0.639 51.275 52.037 -0.205 0.000 0.821 161 A CB 0.384 19.000 19.000 -0.640 0.000 1.170 161 A HN 0.700 nan 8.150 nan 0.000 0.490 162 I N 2.152 122.560 120.570 -0.270 0.000 2.405 162 I HA 0.233 4.402 4.170 -0.002 0.000 0.280 162 I C -0.984 174.967 176.117 -0.277 0.000 1.027 162 I CA -0.270 60.715 61.300 -0.523 0.000 1.161 162 I CB 1.440 39.158 38.000 -0.470 0.000 1.300 162 I HN 0.581 nan 8.210 nan 0.000 0.463 163 D N 7.080 127.322 120.400 -0.264 0.000 2.464 163 D HA 0.174 4.813 4.640 -0.002 0.000 0.243 163 D C 0.361 176.681 176.300 0.032 0.000 1.104 163 D CA -0.059 53.910 54.000 -0.051 0.000 0.883 163 D CB 0.814 41.658 40.800 0.072 0.000 1.050 163 D HN 0.491 nan 8.370 nan 0.000 0.524 164 D N 2.534 122.936 120.400 0.004 0.000 4.317 164 D HA -0.295 4.344 4.640 -0.002 0.000 0.206 164 D C 0.754 177.069 176.300 0.025 0.000 0.647 164 D CA 1.702 55.714 54.000 0.020 0.000 1.051 164 D CB -0.397 40.449 40.800 0.077 0.000 0.501 164 D HN 0.660 nan 8.370 nan 0.000 0.419 165 E N 1.297 121.539 120.200 0.071 0.000 2.474 165 E HA 0.053 4.402 4.350 -0.002 0.000 0.194 165 E C -0.248 176.465 176.600 0.188 0.000 1.041 165 E CA 0.203 56.671 56.400 0.114 0.000 0.874 165 E CB 0.326 30.085 29.700 0.100 0.000 0.914 165 E HN 0.344 nan 8.360 nan 0.000 0.498 166 D N 0.013 120.511 120.400 0.163 0.000 2.252 166 D HA 0.301 4.940 4.640 -0.002 0.000 0.245 166 D C -0.712 175.708 176.300 0.200 0.000 1.009 166 D CA -0.323 53.848 54.000 0.284 0.000 0.870 166 D CB 1.375 42.372 40.800 0.329 0.000 1.251 166 D HN -0.166 nan 8.370 nan 0.000 0.460 167 F N 1.414 121.494 119.950 0.215 0.000 2.467 167 F HA 0.386 4.912 4.527 -0.001 0.000 0.336 167 F C -0.339 175.645 175.800 0.306 0.000 1.123 167 F CA -0.836 57.267 58.000 0.173 0.000 0.964 167 F CB 1.130 40.250 39.000 0.199 0.000 1.136 167 F HN 0.204 nan 8.300 nan 0.000 0.447 168 Y N 1.204 121.713 120.300 0.348 0.000 2.592 168 Y HA 0.702 5.251 4.550 -0.002 0.000 0.334 168 Y C -3.393 172.378 175.900 -0.215 0.000 1.136 168 Y CA -3.742 54.436 58.100 0.130 0.000 1.042 168 Y CB 0.817 39.313 38.460 0.059 0.000 1.325 168 Y HN 0.234 nan 8.280 nan 0.000 0.457 169 P HA 0.084 nan 4.420 nan 0.000 0.268 169 P C -1.297 176.027 177.300 0.040 0.000 1.204 169 P CA 0.755 63.398 63.100 -0.762 0.000 0.768 169 P CB 0.301 31.702 31.700 -0.499 0.000 0.842 170 W N 2.721 123.929 121.300 -0.153 0.000 3.651 170 W HA 0.243 4.902 4.660 -0.002 0.000 0.322 170 W C -1.512 174.980 176.519 -0.045 0.000 1.132 170 W CA -0.082 57.248 57.345 -0.025 0.000 1.277 170 W CB 0.706 30.183 29.460 0.028 0.000 1.249 170 W HN 0.054 nan 8.180 nan 0.000 0.448 171 T N 7.852 122.044 114.554 -0.603 0.000 2.728 171 T HA 0.398 4.748 4.350 -0.002 0.000 0.296 171 T C -2.282 171.507 174.700 -1.520 0.000 0.940 171 T CA -0.801 60.835 62.100 -0.773 0.000 1.013 171 T CB 0.943 69.537 68.868 -0.457 0.000 0.912 171 T HN 0.069 nan 8.240 nan 0.000 0.484 172 P HA 0.211 nan 4.420 nan 0.000 0.274 172 P C -0.596 176.047 177.300 -1.096 0.000 1.246 172 P CA -0.609 61.215 63.100 -2.127 0.000 0.795 172 P CB 0.538 30.767 31.700 -2.452 0.000 1.006 173 D N 1.645 121.657 120.400 -0.646 0.000 2.359 173 D HA 0.110 4.749 4.640 -0.002 0.000 0.230 173 D C -1.465 174.771 176.300 -0.107 0.000 1.118 173 D CA -2.423 51.413 54.000 -0.274 0.000 0.844 173 D CB 0.653 41.401 40.800 -0.088 0.000 1.059 173 D HN 0.145 nan 8.370 nan 0.000 0.493 174 P HA -0.142 nan 4.420 nan 0.000 0.226 174 P C 0.966 178.325 177.300 0.097 0.000 1.146 174 P CA 0.632 63.796 63.100 0.107 0.000 0.773 174 P CB 0.123 31.817 31.700 -0.010 0.000 0.772 175 S N -1.551 114.174 115.700 0.043 0.000 2.561 175 S HA -0.013 4.456 4.470 -0.002 0.000 0.225 175 S C 1.083 175.723 174.600 0.068 0.000 0.977 175 S CA 0.365 58.587 58.200 0.036 0.000 0.926 175 S CB -0.611 62.596 63.200 0.012 0.000 0.769 175 S HN 0.028 nan 8.310 nan 0.000 0.533 176 D N 1.145 121.626 120.400 0.135 0.000 2.440 176 D HA 0.260 4.899 4.640 -0.002 0.000 0.216 176 D C 0.158 176.561 176.300 0.172 0.000 1.150 176 D CA -0.111 53.988 54.000 0.165 0.000 0.832 176 D CB 0.874 41.806 40.800 0.221 0.000 0.992 176 D HN 0.307 nan 8.370 nan 0.000 0.502 177 V N 1.089 121.050 119.914 0.079 0.000 2.811 177 V HA 0.088 4.207 4.120 -0.002 0.000 0.302 177 V C 1.018 176.987 176.094 -0.208 0.000 1.063 177 V CA 0.197 62.286 62.300 -0.351 0.000 1.088 177 V CB 1.198 32.650 31.823 -0.617 0.000 0.982 177 V HN 0.058 nan 8.190 nan 0.000 0.485 178 L N 5.194 126.258 121.223 -0.265 0.000 2.653 178 L HA 0.377 4.716 4.340 -0.002 0.000 0.230 178 L C -0.375 176.409 176.870 -0.144 0.000 1.055 178 L CA 0.262 55.022 54.840 -0.133 0.000 0.880 178 L CB 0.972 42.978 42.059 -0.088 0.000 1.195 178 L HN 0.451 nan 8.230 nan 0.000 0.492 179 V N 0.098 119.869 119.914 -0.238 0.000 2.888 179 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 179 V C -1.184 174.712 176.094 -0.331 0.000 1.114 179 V CA -0.728 61.420 62.300 -0.253 0.000 0.940 179 V CB 2.198 33.932 31.823 -0.149 0.000 1.021 179 V HN 0.169 nan 8.190 nan 0.000 0.426 180 F N 1.558 121.262 119.950 -0.410 0.000 2.686 180 F HA 0.887 5.413 4.527 -0.002 0.000 0.311 180 F C -1.275 174.336 175.800 -0.316 0.000 1.128 180 F CA -1.307 56.345 58.000 -0.579 0.000 0.946 180 F CB 1.755 40.058 39.000 -1.161 0.000 1.336 180 F HN 0.128 nan 8.300 nan 0.000 0.457 181 V N 3.242 123.114 119.914 -0.069 0.000 2.284 181 V HA 0.410 4.529 4.120 -0.002 0.000 0.274 181 V C -2.216 173.795 176.094 -0.138 0.000 1.023 181 V CA -1.704 60.513 62.300 -0.139 0.000 0.808 181 V CB 0.817 32.482 31.823 -0.263 0.000 1.035 181 V HN 0.628 nan 8.190 nan 0.000 0.445 182 P HA 0.162 nan 4.420 nan 0.000 0.272 182 P C -0.700 176.686 177.300 0.143 0.000 1.230 182 P CA -0.145 63.091 63.100 0.226 0.000 0.788 182 P CB 0.911 32.826 31.700 0.359 0.000 0.949 183 Y N -0.063 120.391 120.300 0.257 0.000 2.281 183 Y HA 0.161 4.710 4.550 -0.002 0.000 0.337 183 Y C 1.420 177.439 175.900 0.197 0.000 1.304 183 Y CA 0.725 58.974 58.100 0.249 0.000 1.465 183 Y CB 0.302 38.839 38.460 0.128 0.000 1.350 183 Y HN 0.319 nan 8.280 nan 0.000 0.575 184 D N 0.000 120.625 120.400 0.375 0.000 6.856 184 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 184 D CA 0.000 54.147 54.000 0.245 0.000 0.868 184 D CB 0.000 40.926 40.800 0.210 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683