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 3gpt_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.019 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 T N 3.370 117.915 114.554 -0.014 0.000 2.949 2 T HA 0.722 5.072 4.350 0.000 0.000 0.300 2 T C -0.394 174.312 174.700 0.010 0.000 0.988 2 T CA -0.690 61.407 62.100 -0.006 0.000 0.993 2 T CB 0.363 69.222 68.868 -0.016 0.000 0.984 2 T HN 0.702 nan 8.240 nan 0.000 0.442 3 I N 0.867 121.452 120.570 0.025 0.000 2.647 3 I HA 0.953 5.123 4.170 0.000 0.000 0.295 3 I C -0.629 175.521 176.117 0.055 0.000 1.078 3 I CA -1.468 59.857 61.300 0.042 0.000 1.048 3 I CB 2.152 40.184 38.000 0.054 0.000 1.239 3 I HN 0.468 nan 8.210 nan 0.000 0.421 4 V N 1.213 121.167 119.914 0.067 0.000 3.159 4 V HA 1.051 5.171 4.120 0.000 0.000 0.308 4 V C -0.385 175.765 176.094 0.094 0.000 1.190 4 V CA -0.304 62.047 62.300 0.085 0.000 1.037 4 V CB 1.548 33.430 31.823 0.097 0.000 1.060 4 V HN 1.164 nan 8.190 nan 0.000 0.437 5 G N 0.347 109.211 108.800 0.107 0.000 2.662 5 G HA2 0.694 4.654 3.960 0.000 0.000 0.302 5 G HA3 0.694 4.654 3.960 0.000 0.000 0.302 5 G C -1.678 173.314 174.900 0.154 0.000 1.389 5 G CA -0.745 44.421 45.100 0.109 0.000 0.998 5 G HN 1.283 nan 8.290 nan 0.000 0.502 6 V N 2.426 122.451 119.914 0.186 0.000 2.612 6 V HA 0.399 4.519 4.120 0.000 0.000 0.301 6 V C -0.425 175.847 176.094 0.296 0.000 1.059 6 V CA -1.180 61.290 62.300 0.285 0.000 0.886 6 V CB 1.961 33.972 31.823 0.314 0.000 1.007 6 V HN 0.687 nan 8.190 nan 0.000 0.426 7 K N 4.184 124.783 120.400 0.332 0.000 2.218 7 K HA 0.624 4.944 4.320 0.000 0.000 0.276 7 K C -0.686 176.111 176.600 0.329 0.000 1.022 7 K CA -0.083 56.346 56.287 0.236 0.000 0.946 7 K CB 1.595 34.260 32.500 0.275 0.000 1.000 7 K HN 0.620 nan 8.250 nan 0.000 0.468 8 F N -0.846 119.181 119.950 0.129 0.000 2.654 8 F HA 0.293 4.820 4.527 0.000 0.000 0.334 8 F C 0.315 176.138 175.800 0.038 0.000 1.078 8 F CA -1.671 56.368 58.000 0.066 0.000 0.986 8 F CB -0.094 38.922 39.000 0.027 0.000 1.362 8 F HN 0.450 nan 8.300 nan 0.000 0.498 9 N N -0.458 118.408 118.700 0.276 0.000 2.830 9 N HA -0.011 4.729 4.740 0.000 0.000 0.322 9 N C -2.533 172.981 175.510 0.008 0.000 1.189 9 N CA -0.747 52.374 53.050 0.118 0.000 1.153 9 N CB -1.442 37.124 38.487 0.132 0.000 1.396 9 N HN 0.407 nan 8.380 nan 0.000 0.552 10 P HA 0.041 nan 4.420 nan 0.000 0.218 10 P C 0.540 177.893 177.300 0.089 0.000 1.473 10 P CA 0.350 63.498 63.100 0.079 0.000 0.957 10 P CB -0.223 31.518 31.700 0.068 0.000 1.772 11 G N -0.887 107.207 108.800 -1.177 0.000 3.257 11 G HA2 0.638 4.598 3.960 0.000 0.000 0.205 11 G HA3 0.638 4.598 3.960 0.000 0.000 0.205 11 G C -1.287 172.946 174.900 -1.112 0.000 1.234 11 G CA -0.445 44.000 45.100 -1.091 0.000 0.918 11 G HN 0.198 nan 8.290 nan 0.000 0.602 12 V N -1.259 118.334 119.914 -0.534 0.000 2.969 12 V HA 0.702 4.822 4.120 0.000 0.000 0.304 12 V C -1.500 174.689 176.094 0.158 0.000 1.192 12 V CA -0.657 61.574 62.300 -0.115 0.000 0.962 12 V CB 1.785 33.555 31.823 -0.089 0.000 1.045 12 V HN 1.104 nan 8.190 nan 0.000 0.428 13 V N 7.491 127.537 119.914 0.220 0.000 2.735 13 V HA 0.785 4.905 4.120 0.000 0.000 0.310 13 V C -0.695 175.461 176.094 0.103 0.000 1.061 13 V CA -0.346 62.048 62.300 0.156 0.000 0.913 13 V CB 1.841 33.752 31.823 0.147 0.000 1.005 13 V HN 1.043 nan 8.190 nan 0.000 0.428 14 I N 3.986 124.593 120.570 0.062 0.000 2.785 14 I HA 1.041 5.211 4.170 0.000 0.000 0.302 14 I C -0.473 175.669 176.117 0.042 0.000 1.069 14 I CA -0.724 60.619 61.300 0.071 0.000 1.045 14 I CB 2.043 40.104 38.000 0.101 0.000 1.236 14 I HN 0.845 nan 8.210 nan 0.000 0.429 15 A N 3.459 126.309 122.820 0.049 0.000 2.569 15 A HA 1.037 5.357 4.320 0.000 0.000 0.290 15 A C -1.112 176.498 177.584 0.043 0.000 1.136 15 A CA -0.290 51.766 52.037 0.033 0.000 0.710 15 A CB 1.804 20.815 19.000 0.019 0.000 1.303 15 A HN 1.633 nan 8.150 nan 0.000 0.413 16 A N 0.449 123.288 122.820 0.032 0.000 2.608 16 A HA 0.671 4.991 4.320 0.000 0.000 0.292 16 A C -1.074 176.512 177.584 0.003 0.000 1.066 16 A CA -0.086 51.964 52.037 0.023 0.000 0.676 16 A CB 0.852 19.870 19.000 0.030 0.000 1.277 16 A HN 1.145 nan 8.150 nan 0.000 0.413 17 D N -0.448 119.943 120.400 -0.015 0.000 2.478 17 D HA 0.384 5.024 4.640 0.000 0.000 0.269 17 D C 0.589 176.874 176.300 -0.024 0.000 1.232 17 D CA 0.568 54.542 54.000 -0.042 0.000 1.059 17 D CB 0.999 41.756 40.800 -0.071 0.000 1.104 17 D HN 0.729 nan 8.370 nan 0.000 0.566 18 T N -3.630 110.904 114.554 -0.033 0.000 3.252 18 T HA 0.182 4.532 4.350 0.000 0.000 0.286 18 T C 0.584 175.277 174.700 -0.011 0.000 1.013 18 T CA -0.719 61.374 62.100 -0.012 0.000 0.914 18 T CB 0.001 68.864 68.868 -0.008 0.000 1.131 18 T HN 0.443 nan 8.240 nan 0.000 0.529 19 R N 1.051 121.539 120.500 -0.020 0.000 2.349 19 R HA 0.612 4.952 4.340 0.000 0.000 0.299 19 R C -0.932 175.368 176.300 0.000 0.000 1.027 19 R CA -0.271 55.821 56.100 -0.013 0.000 0.958 19 R CB 0.932 31.218 30.300 -0.024 0.000 1.047 19 R HN 0.182 nan 8.270 nan 0.000 0.468 20 S N 2.174 117.878 115.700 0.007 0.000 2.561 20 S HA 0.429 4.899 4.470 0.000 0.000 0.303 20 S C -1.080 173.526 174.600 0.011 0.000 1.110 20 S CA -0.550 57.658 58.200 0.014 0.000 1.034 20 S CB 1.338 64.551 63.200 0.022 0.000 1.010 20 S HN 0.722 nan 8.310 nan 0.000 0.482 21 T N 2.144 116.704 114.554 0.010 0.000 2.893 21 T HA 0.598 4.948 4.350 0.000 0.000 0.291 21 T C -1.214 173.492 174.700 0.010 0.000 1.028 21 T CA -0.884 61.222 62.100 0.009 0.000 0.995 21 T CB 1.530 70.401 68.868 0.005 0.000 1.051 21 T HN 0.579 nan 8.240 nan 0.000 0.470 22 Q N 2.012 121.817 119.800 0.009 0.000 2.456 22 Q HA 0.529 4.869 4.340 0.000 0.000 0.252 22 Q C 0.874 176.879 176.000 0.008 0.000 1.042 22 Q CA -0.678 55.130 55.803 0.009 0.000 0.766 22 Q CB 1.287 30.031 28.738 0.009 0.000 1.196 22 Q HN 1.324 nan 8.270 nan 0.000 0.504 23 G N 3.999 112.803 108.800 0.007 0.000 2.550 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 23 G C -1.700 173.204 174.900 0.006 0.000 1.190 23 G CA -0.024 45.080 45.100 0.007 0.000 0.971 23 G HN 0.569 nan 8.290 nan 0.000 0.559 24 P HA 0.335 nan 4.420 nan 0.000 0.255 24 P C 0.255 177.560 177.300 0.008 0.000 1.248 24 P CA 0.269 63.374 63.100 0.008 0.000 0.807 24 P CB 0.166 31.871 31.700 0.008 0.000 1.150 25 I N 0.281 120.855 120.570 0.008 0.000 2.385 25 I HA 0.074 4.244 4.170 0.000 0.000 0.294 25 I C 0.365 176.487 176.117 0.008 0.000 0.988 25 I CA -0.844 60.461 61.300 0.008 0.000 1.265 25 I CB 1.900 39.904 38.000 0.007 0.000 1.388 25 I HN -0.338 nan 8.210 nan 0.000 0.480 26 V N 7.114 127.033 119.914 0.008 0.000 2.370 26 V HA 0.190 4.310 4.120 0.000 0.000 0.257 26 V C 1.213 177.313 176.094 0.010 0.000 1.064 26 V CA 0.124 62.429 62.300 0.008 0.000 0.975 26 V CB 0.248 32.076 31.823 0.008 0.000 1.067 26 V HN 0.999 nan 8.190 nan 0.000 0.485 27 A N 3.730 126.556 122.820 0.011 0.000 1.968 27 A HA -0.004 4.316 4.320 0.000 0.000 0.217 27 A C 0.969 178.562 177.584 0.014 0.000 1.169 27 A CA 1.098 53.142 52.037 0.012 0.000 0.638 27 A CB 0.004 19.012 19.000 0.013 0.000 0.812 27 A HN 0.707 nan 8.150 nan 0.000 0.446 28 D N -1.793 118.615 120.400 0.014 0.000 2.855 28 D HA 0.350 4.990 4.640 0.000 0.000 0.241 28 D C 0.064 176.371 176.300 0.013 0.000 1.277 28 D CA -0.415 53.595 54.000 0.016 0.000 0.918 28 D CB 1.271 42.084 40.800 0.022 0.000 1.462 28 D HN 0.047 nan 8.370 nan 0.000 0.559 29 K N 1.745 122.152 120.400 0.011 0.000 2.426 29 K HA 0.143 4.463 4.320 0.000 0.000 0.193 29 K C 0.584 177.186 176.600 0.004 0.000 1.028 29 K CA 0.174 56.465 56.287 0.006 0.000 1.047 29 K CB 0.368 32.873 32.500 0.008 0.000 0.821 29 K HN 0.278 nan 8.250 nan 0.000 0.513 30 N N 1.086 119.792 118.700 0.011 0.000 2.636 30 N HA 0.059 4.799 4.740 0.000 0.000 0.287 30 N C -0.561 174.964 175.510 0.026 0.000 1.817 30 N CA -0.460 52.598 53.050 0.014 0.000 0.842 30 N CB 0.445 38.940 38.487 0.014 0.000 1.353 30 N HN 0.152 nan 8.380 nan 0.000 0.500 31 C N -0.118 119.198 119.300 0.027 0.000 2.553 31 C HA 0.842 5.302 4.460 0.000 0.000 0.345 31 C C 0.929 175.945 174.990 0.043 0.000 1.369 31 C CA -0.559 58.483 59.018 0.039 0.000 2.447 31 C CB 0.233 27.997 27.740 0.039 0.000 2.358 31 C HN 0.440 nan 8.230 nan 0.000 0.676 32 A N 1.056 123.907 122.820 0.052 0.000 2.291 32 A HA 0.575 4.895 4.320 0.000 0.000 0.311 32 A C 0.463 178.017 177.584 -0.050 0.000 1.224 32 A CA -0.646 51.420 52.037 0.048 0.000 0.821 32 A CB 0.348 19.413 19.000 0.107 0.000 1.172 32 A HN 0.939 nan 8.150 nan 0.000 0.494 33 K N 1.490 121.846 120.400 -0.073 0.000 2.374 33 K HA 0.178 4.498 4.320 0.000 0.000 0.196 33 K C -0.586 175.796 176.600 -0.363 0.000 1.023 33 K CA 0.030 56.216 56.287 -0.168 0.000 1.103 33 K CB 0.114 32.601 32.500 -0.020 0.000 0.848 33 K HN 0.437 nan 8.250 nan 0.000 0.528 34 L N 2.311 123.376 121.223 -0.265 0.000 2.265 34 L HA 0.209 4.549 4.340 0.000 0.000 0.289 34 L C -0.310 176.414 176.870 -0.242 0.000 1.033 34 L CA -0.267 54.510 54.840 -0.106 0.000 0.814 34 L CB 0.434 42.619 42.059 0.210 0.000 1.203 34 L HN 0.121 nan 8.230 nan 0.000 0.423 35 H N 3.108 122.233 119.070 0.092 0.000 2.569 35 H HA 0.444 5.000 4.556 0.000 0.000 0.357 35 H C -0.447 174.670 175.328 -0.351 0.000 1.153 35 H CA -0.794 55.190 56.048 -0.107 0.000 1.193 35 H CB 2.115 31.821 29.762 -0.093 0.000 1.602 35 H HN 0.415 nan 8.280 nan 0.000 0.523 36 R N 2.286 122.403 120.500 -0.639 0.000 2.265 36 R HA 0.262 4.602 4.340 0.000 0.000 0.319 36 R C 0.203 176.154 176.300 -0.581 0.000 1.006 36 R CA -0.279 55.093 56.100 -1.213 0.000 0.880 36 R CB 0.479 29.829 30.300 -1.583 0.000 1.077 36 R HN 0.602 nan 8.270 nan 0.000 0.454 37 I N 1.637 121.938 120.570 -0.449 0.000 2.556 37 I HA -0.035 4.135 4.170 0.000 0.000 0.251 37 I C 0.505 176.488 176.117 -0.222 0.000 1.105 37 I CA 0.652 61.807 61.300 -0.243 0.000 1.436 37 I CB 0.316 38.234 38.000 -0.137 0.000 1.139 37 I HN 0.685 nan 8.210 nan 0.000 0.438 38 S N -1.600 113.958 115.700 -0.236 0.000 2.671 38 S HA 0.439 4.909 4.470 0.000 0.000 0.277 38 S C -2.291 172.226 174.600 -0.139 0.000 1.165 38 S CA -1.188 56.928 58.200 -0.139 0.000 0.822 38 S CB 1.285 64.458 63.200 -0.045 0.000 1.150 38 S HN -0.278 nan 8.310 nan 0.000 0.479 39 P HA -0.094 nan 4.420 nan 0.000 0.216 39 P C 0.404 177.879 177.300 0.291 0.000 1.154 39 P CA 1.621 64.787 63.100 0.110 0.000 0.865 39 P CB 0.004 31.767 31.700 0.104 0.000 0.789 40 K N -1.540 118.991 120.400 0.219 0.000 2.478 40 K HA 0.284 4.604 4.320 0.000 0.000 0.205 40 K C 0.007 176.794 176.600 0.310 0.000 1.033 40 K CA -0.070 56.396 56.287 0.299 0.000 1.091 40 K CB 0.546 33.158 32.500 0.186 0.000 0.844 40 K HN 0.171 nan 8.250 nan 0.000 0.507 41 I N 1.079 121.789 120.570 0.234 0.000 2.448 41 I HA 0.301 4.471 4.170 0.000 0.000 0.281 41 I C -1.177 174.994 176.117 0.090 0.000 1.027 41 I CA -0.808 60.601 61.300 0.182 0.000 1.111 41 I CB 0.811 38.854 38.000 0.071 0.000 1.236 41 I HN -0.041 nan 8.210 nan 0.000 0.452 42 W N 5.334 126.658 121.300 0.041 0.000 2.706 42 W HA 0.635 5.295 4.660 0.000 0.000 0.346 42 W C -0.363 176.189 176.519 0.054 0.000 1.071 42 W CA -0.622 56.741 57.345 0.030 0.000 1.206 42 W CB 1.544 31.012 29.460 0.012 0.000 1.413 42 W HN 0.306 nan 8.180 nan 0.000 0.542 43 C N 2.294 121.745 119.300 0.252 0.000 2.498 43 C HA 0.890 5.350 4.460 0.000 0.000 0.316 43 C C -0.208 174.913 174.990 0.219 0.000 1.209 43 C CA -0.490 58.652 59.018 0.208 0.000 1.518 43 C CB -0.234 27.599 27.740 0.156 0.000 2.147 43 C HN 0.693 nan 8.230 nan 0.000 0.483 44 A N 3.483 126.411 122.820 0.180 0.000 2.288 44 A HA 0.826 5.146 4.320 0.000 0.000 0.320 44 A C 0.056 177.737 177.584 0.162 0.000 1.217 44 A CA -0.070 52.049 52.037 0.136 0.000 0.840 44 A CB 0.715 19.781 19.000 0.110 0.000 1.179 44 A HN 1.351 nan 8.150 nan 0.000 0.504 45 G N 0.390 109.299 108.800 0.181 0.000 2.495 45 G HA2 0.744 4.704 3.960 0.000 0.000 0.318 45 G HA3 0.744 4.704 3.960 0.000 0.000 0.318 45 G C -0.502 174.488 174.900 0.150 0.000 1.257 45 G CA 0.127 45.346 45.100 0.199 0.000 0.962 45 G HN 1.439 nan 8.290 nan 0.000 0.483 46 A N 0.355 123.261 122.820 0.143 0.000 2.469 46 A HA 1.054 5.374 4.320 0.000 0.000 0.299 46 A C 0.603 178.297 177.584 0.183 0.000 1.098 46 A CA 0.356 52.461 52.037 0.113 0.000 0.737 46 A CB 1.458 20.488 19.000 0.050 0.000 1.312 46 A HN 2.586 nan 8.150 nan 0.000 0.414 47 G N -0.496 108.376 108.800 0.119 0.000 2.594 47 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 47 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 47 G C -0.054 174.914 174.900 0.113 0.000 1.163 47 G CA -0.047 45.160 45.100 0.179 0.000 1.074 47 G HN 1.468 nan 8.290 nan 0.000 0.589 48 T N 2.277 116.898 114.554 0.111 0.000 2.727 48 T HA 0.549 4.899 4.350 0.000 0.000 0.295 48 T C 1.654 176.379 174.700 0.042 0.000 0.915 48 T CA 1.012 63.146 62.100 0.057 0.000 1.066 48 T CB 1.129 70.018 68.868 0.035 0.000 0.891 48 T HN 1.560 nan 8.240 nan 0.000 0.516 49 A N 4.106 126.952 122.820 0.043 0.000 1.884 49 A HA -0.114 4.206 4.320 0.000 0.000 0.219 49 A C 2.566 180.159 177.584 0.015 0.000 1.197 49 A CA 2.058 54.123 52.037 0.047 0.000 0.637 49 A CB -1.105 17.925 19.000 0.050 0.000 0.827 49 A HN 0.907 nan 8.150 nan 0.000 0.450 50 A N -0.506 122.313 122.820 -0.001 0.000 1.940 50 A HA -0.207 4.113 4.320 0.000 0.000 0.219 50 A C 1.786 179.338 177.584 -0.054 0.000 1.176 50 A CA 2.043 54.065 52.037 -0.025 0.000 0.631 50 A CB -0.578 18.408 19.000 -0.024 0.000 0.814 50 A HN 0.514 nan 8.150 nan 0.000 0.446 51 D N -0.514 119.857 120.400 -0.049 0.000 2.103 51 D HA -0.108 4.532 4.640 0.000 0.000 0.199 51 D C 2.437 178.680 176.300 -0.094 0.000 0.978 51 D CA 2.213 56.168 54.000 -0.075 0.000 0.829 51 D CB -0.800 39.960 40.800 -0.067 0.000 0.981 51 D HN 0.609 nan 8.370 nan 0.000 0.464 52 T N -0.641 113.871 114.554 -0.069 0.000 2.720 52 T HA -0.217 4.133 4.350 0.000 0.000 0.268 52 T C 1.900 176.414 174.700 -0.310 0.000 1.037 52 T CA 1.643 63.680 62.100 -0.106 0.000 1.144 52 T CB -0.223 68.662 68.868 0.029 0.000 0.864 52 T HN -0.016 nan 8.240 nan 0.000 0.444 53 E N 2.080 122.102 120.200 -0.297 0.000 2.047 53 E HA 0.087 4.437 4.350 0.000 0.000 0.191 53 E C 2.388 178.829 176.600 -0.265 0.000 0.987 53 E CA 1.425 57.592 56.400 -0.389 0.000 0.799 53 E CB -0.934 28.672 29.700 -0.156 0.000 0.752 53 E HN 0.606 nan 8.360 nan 0.000 0.449 54 A N 0.179 122.895 122.820 -0.174 0.000 1.902 54 A HA -0.119 4.201 4.320 0.000 0.000 0.217 54 A C 2.534 180.018 177.584 -0.167 0.000 1.181 54 A CA 1.562 53.512 52.037 -0.145 0.000 0.623 54 A CB -0.908 18.024 19.000 -0.112 0.000 0.818 54 A HN 0.251 nan 8.150 nan 0.000 0.443 55 V N -0.692 119.123 119.914 -0.165 0.000 2.427 55 V HA -0.166 3.954 4.120 0.000 0.000 0.248 55 V C 2.661 178.643 176.094 -0.187 0.000 1.051 55 V CA 2.631 64.832 62.300 -0.165 0.000 1.048 55 V CB -0.591 31.181 31.823 -0.085 0.000 0.666 55 V HN 0.613 nan 8.190 nan 0.000 0.456 56 T N -0.631 113.795 114.554 -0.214 0.000 2.821 56 T HA -0.199 4.151 4.350 0.000 0.000 0.267 56 T C 1.802 176.386 174.700 -0.193 0.000 1.046 56 T CA 1.706 63.678 62.100 -0.213 0.000 1.139 56 T CB -0.109 68.562 68.868 -0.328 0.000 0.871 56 T HN 0.580 nan 8.240 nan 0.000 0.454 57 Q N -0.120 119.563 119.800 -0.195 0.000 2.137 57 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 57 Q C 2.271 178.183 176.000 -0.146 0.000 0.960 57 Q CA 0.729 56.438 55.803 -0.157 0.000 0.847 57 Q CB -0.203 28.453 28.738 -0.136 0.000 0.915 57 Q HN 0.323 nan 8.270 nan 0.000 0.448 58 L N 0.645 121.766 121.223 -0.169 0.000 1.994 58 L HA -0.174 4.166 4.340 0.000 0.000 0.208 58 L C 1.908 178.674 176.870 -0.173 0.000 1.071 58 L CA 1.623 56.354 54.840 -0.181 0.000 0.745 58 L CB -0.393 41.510 42.059 -0.261 0.000 0.892 58 L HN 0.106 nan 8.230 nan 0.000 0.431 59 I N 0.233 120.690 120.570 -0.188 0.000 2.315 59 I HA -0.129 4.041 4.170 0.000 0.000 0.248 59 I C 2.520 178.563 176.117 -0.123 0.000 1.117 59 I CA 1.379 62.587 61.300 -0.155 0.000 1.404 59 I CB -1.560 36.353 38.000 -0.144 0.000 1.071 59 I HN 0.338 nan 8.210 nan 0.000 0.419 60 G N -1.044 107.680 108.800 -0.127 0.000 2.422 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 60 G C 1.833 176.678 174.900 -0.091 0.000 1.146 60 G CA 1.091 46.121 45.100 -0.117 0.000 0.769 60 G HN 0.436 nan 8.290 nan 0.000 0.547 61 S N 0.810 116.455 115.700 -0.091 0.000 2.348 61 S HA -0.146 4.324 4.470 0.000 0.000 0.221 61 S C 2.323 176.894 174.600 -0.049 0.000 1.033 61 S CA 1.609 59.769 58.200 -0.066 0.000 1.010 61 S CB -0.406 62.753 63.200 -0.070 0.000 0.891 61 S HN 0.376 nan 8.310 nan 0.000 0.442 62 N N 1.348 120.010 118.700 -0.062 0.000 2.223 62 N HA -0.003 4.737 4.740 0.000 0.000 0.185 62 N C 1.762 177.262 175.510 -0.018 0.000 1.016 62 N CA 1.050 54.074 53.050 -0.044 0.000 0.863 62 N CB -0.390 38.054 38.487 -0.071 0.000 0.983 62 N HN 0.419 nan 8.380 nan 0.000 0.429 63 I N 1.412 121.958 120.570 -0.040 0.000 2.315 63 I HA -0.184 3.986 4.170 0.000 0.000 0.248 63 I C 2.388 178.529 176.117 0.039 0.000 1.117 63 I CA 0.894 62.183 61.300 -0.018 0.000 1.404 63 I CB -0.589 37.379 38.000 -0.052 0.000 1.071 63 I HN 0.272 nan 8.210 nan 0.000 0.419 64 E N 1.329 121.535 120.200 0.009 0.000 2.051 64 E HA -0.214 4.136 4.350 0.000 0.000 0.192 64 E C 2.439 179.067 176.600 0.048 0.000 0.991 64 E CA 1.104 57.515 56.400 0.019 0.000 0.799 64 E CB -0.028 29.668 29.700 -0.007 0.000 0.748 64 E HN 0.407 nan 8.360 nan 0.000 0.449 65 L N 0.543 121.794 121.223 0.046 0.000 2.083 65 L HA -0.215 4.125 4.340 0.000 0.000 0.209 65 L C 2.925 179.860 176.870 0.107 0.000 1.083 65 L CA 1.455 56.333 54.840 0.063 0.000 0.752 65 L CB -0.779 41.303 42.059 0.039 0.000 0.899 65 L HN 0.399 nan 8.230 nan 0.000 0.433 66 H N -0.710 118.363 119.070 0.005 0.000 2.357 66 H HA -0.166 4.390 4.556 0.000 0.000 0.301 66 H C 2.460 177.828 175.328 0.067 0.000 1.082 66 H CA 1.734 57.789 56.048 0.011 0.000 1.342 66 H CB 0.325 30.068 29.762 -0.031 0.000 1.389 66 H HN 0.228 nan 8.280 nan 0.000 0.511 67 S N -0.055 115.739 115.700 0.156 0.000 2.359 67 S HA -0.119 4.351 4.470 0.000 0.000 0.224 67 S C 2.218 176.844 174.600 0.044 0.000 1.035 67 S CA 1.086 59.343 58.200 0.095 0.000 1.018 67 S CB -0.218 63.032 63.200 0.084 0.000 0.876 67 S HN 0.255 nan 8.310 nan 0.000 0.448 68 L N 0.393 121.648 121.223 0.053 0.000 2.093 68 L HA 0.051 4.391 4.340 0.000 0.000 0.208 68 L C 2.111 179.003 176.870 0.036 0.000 1.085 68 L CA 1.691 56.553 54.840 0.038 0.000 0.755 68 L CB -1.504 40.580 42.059 0.042 0.000 0.904 68 L HN 0.502 nan 8.230 nan 0.000 0.435 69 Y N 0.453 120.701 120.300 -0.087 0.000 2.263 69 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 69 Y C 2.475 178.288 175.900 -0.145 0.000 1.130 69 Y CA 1.825 59.858 58.100 -0.112 0.000 1.179 69 Y CB -0.111 38.271 38.460 -0.129 0.000 0.998 69 Y HN 0.333 nan 8.280 nan 0.000 0.532 70 T N -4.153 110.415 114.554 0.023 0.000 3.086 70 T HA 0.142 4.492 4.350 0.000 0.000 0.250 70 T C 0.866 175.543 174.700 -0.039 0.000 1.074 70 T CA 0.479 62.556 62.100 -0.038 0.000 0.988 70 T CB -0.429 68.356 68.868 -0.139 0.000 0.988 70 T HN 0.203 nan 8.240 nan 0.000 0.530 71 S N 0.859 116.540 115.700 -0.032 0.000 3.533 71 S HA -0.163 4.307 4.470 0.000 0.000 0.347 71 S C 0.164 174.765 174.600 0.002 0.000 1.101 71 S CA 0.589 58.778 58.200 -0.019 0.000 1.009 71 S CB -1.326 61.854 63.200 -0.033 0.000 0.916 71 S HN 0.772 nan 8.310 nan 0.000 0.496 72 R N 0.261 120.771 120.500 0.017 0.000 2.888 72 R HA 0.453 4.793 4.340 0.000 0.000 0.266 72 R C -0.605 175.730 176.300 0.058 0.000 1.020 72 R CA -1.067 55.056 56.100 0.038 0.000 0.963 72 R CB 0.840 31.168 30.300 0.047 0.000 1.197 72 R HN 0.088 nan 8.270 nan 0.000 0.481 73 E N 2.138 122.375 120.200 0.061 0.000 2.373 73 E HA 0.162 4.512 4.350 0.000 0.000 0.267 73 E C -2.176 174.473 176.600 0.083 0.000 1.032 73 E CA -1.732 54.709 56.400 0.068 0.000 0.889 73 E CB 0.481 30.221 29.700 0.066 0.000 0.984 73 E HN 0.234 nan 8.360 nan 0.000 0.425 74 P HA 0.081 nan 4.420 nan 0.000 0.269 74 P C -0.408 176.928 177.300 0.060 0.000 1.209 74 P CA 0.250 63.395 63.100 0.075 0.000 0.776 74 P CB 0.589 32.318 31.700 0.048 0.000 0.876 75 R N 1.573 122.094 120.500 0.033 0.000 2.532 75 R HA 0.279 4.619 4.340 0.000 0.000 0.295 75 R C 1.078 177.370 176.300 -0.013 0.000 0.968 75 R CA -0.868 55.240 56.100 0.015 0.000 0.916 75 R CB 1.142 31.436 30.300 -0.009 0.000 1.124 75 R HN 0.164 nan 8.270 nan 0.000 0.463 76 V N 2.293 122.210 119.914 0.005 0.000 2.332 76 V HA -0.246 3.874 4.120 0.000 0.000 0.248 76 V C 2.298 178.392 176.094 -0.001 0.000 1.055 76 V CA 2.218 64.553 62.300 0.058 0.000 1.038 76 V CB -0.584 31.343 31.823 0.173 0.000 0.651 76 V HN 0.786 nan 8.190 nan 0.000 0.450 77 V N -2.433 117.419 119.914 -0.103 0.000 2.720 77 V HA -0.178 3.942 4.120 0.000 0.000 0.256 77 V C 2.149 178.137 176.094 -0.177 0.000 1.082 77 V CA 2.193 64.378 62.300 -0.191 0.000 1.101 77 V CB -0.824 30.885 31.823 -0.190 0.000 0.693 77 V HN 0.463 nan 8.190 nan 0.000 0.479 78 S N 0.821 116.439 115.700 -0.138 0.000 2.377 78 S HA 0.168 4.638 4.470 0.000 0.000 0.223 78 S C 2.293 176.802 174.600 -0.152 0.000 1.030 78 S CA 1.256 59.356 58.200 -0.167 0.000 0.970 78 S CB -0.380 62.696 63.200 -0.206 0.000 0.830 78 S HN 0.857 nan 8.310 nan 0.000 0.473 79 A N 1.349 124.104 122.820 -0.108 0.000 1.902 79 A HA -0.067 4.253 4.320 0.000 0.000 0.217 79 A C 2.101 179.633 177.584 -0.086 0.000 1.181 79 A CA 1.321 53.307 52.037 -0.084 0.000 0.623 79 A CB -0.712 18.265 19.000 -0.038 0.000 0.818 79 A HN 0.416 nan 8.150 nan 0.000 0.443 80 L N -0.713 120.444 121.223 -0.111 0.000 2.046 80 L HA -0.167 4.173 4.340 0.000 0.000 0.208 80 L C 2.525 179.299 176.870 -0.161 0.000 1.077 80 L CA 2.561 57.303 54.840 -0.164 0.000 0.747 80 L CB -0.513 41.326 42.059 -0.366 0.000 0.896 80 L HN 0.505 nan 8.230 nan 0.000 0.432 81 Q N -1.172 118.527 119.800 -0.168 0.000 2.123 81 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 81 Q C 2.115 178.060 176.000 -0.092 0.000 0.966 81 Q CA 1.859 57.578 55.803 -0.140 0.000 0.845 81 Q CB -0.113 28.537 28.738 -0.146 0.000 0.907 81 Q HN 0.534 nan 8.270 nan 0.000 0.439 82 M N -0.743 118.801 119.600 -0.094 0.000 2.132 82 M HA -0.110 4.370 4.480 0.000 0.000 0.263 82 M C 1.886 178.178 176.300 -0.013 0.000 1.065 82 M CA 1.144 56.405 55.300 -0.065 0.000 1.122 82 M CB -0.158 32.381 32.600 -0.102 0.000 1.365 82 M HN 0.216 nan 8.290 nan 0.000 0.411 83 L N 0.526 121.732 121.223 -0.027 0.000 2.027 83 L HA -0.214 4.126 4.340 0.000 0.000 0.206 83 L C 2.585 179.490 176.870 0.058 0.000 1.074 83 L CA 1.497 56.345 54.840 0.013 0.000 0.745 83 L CB -0.715 41.335 42.059 -0.014 0.000 0.898 83 L HN 0.330 nan 8.230 nan 0.000 0.433 84 K N -0.067 120.343 120.400 0.016 0.000 2.097 84 K HA -0.198 4.122 4.320 0.000 0.000 0.205 84 K C 1.920 178.576 176.600 0.094 0.000 1.050 84 K CA 1.367 57.677 56.287 0.037 0.000 0.938 84 K CB -0.345 32.143 32.500 -0.021 0.000 0.718 84 K HN 0.312 nan 8.250 nan 0.000 0.442 85 Q N -0.372 119.470 119.800 0.069 0.000 2.224 85 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 85 Q C 1.953 178.056 176.000 0.171 0.000 0.970 85 Q CA 1.522 57.385 55.803 0.101 0.000 0.865 85 Q CB -0.188 28.571 28.738 0.035 0.000 0.922 85 Q HN 0.576 nan 8.270 nan 0.000 0.445 86 H N 0.768 119.887 119.070 0.081 0.000 2.333 86 H HA 0.008 4.564 4.556 0.000 0.000 0.302 86 H C 1.801 177.242 175.328 0.188 0.000 1.075 86 H CA 1.243 57.367 56.048 0.126 0.000 1.348 86 H CB -0.026 29.776 29.762 0.066 0.000 1.393 86 H HN 0.078 nan 8.280 nan 0.000 0.509 87 L N -0.845 120.442 121.223 0.108 0.000 2.093 87 L HA -0.122 4.219 4.340 0.000 0.000 0.208 87 L C 2.148 179.028 176.870 0.016 0.000 1.085 87 L CA 1.070 55.921 54.840 0.017 0.000 0.755 87 L CB -0.473 41.588 42.059 0.003 0.000 0.904 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 F N 1.194 121.126 119.950 -0.029 0.000 2.102 88 F HA -0.243 4.284 4.527 0.000 0.000 0.298 88 F C 2.611 178.376 175.800 -0.059 0.000 1.105 88 F CA 1.725 59.707 58.000 -0.030 0.000 1.239 88 F CB -0.156 38.828 39.000 -0.027 0.000 0.991 88 F HN -0.130 nan 8.300 nan 0.000 0.474 89 K N -0.857 119.508 120.400 -0.059 0.000 2.113 89 K HA -0.244 4.076 4.320 0.000 0.000 0.208 89 K C 1.333 177.664 176.600 -0.449 0.000 1.047 89 K CA 1.784 57.928 56.287 -0.239 0.000 0.928 89 K CB -0.457 31.912 32.500 -0.218 0.000 0.716 89 K HN 0.394 nan 8.250 nan 0.000 0.446 90 Y N 1.826 121.972 120.300 -0.257 0.000 2.470 90 Y HA 0.078 4.628 4.550 0.000 0.000 0.284 90 Y C 0.203 175.998 175.900 -0.174 0.000 1.188 90 Y CA -0.353 57.632 58.100 -0.191 0.000 1.269 90 Y CB 0.058 38.388 38.460 -0.218 0.000 1.094 90 Y HN 0.079 nan 8.280 nan 0.000 0.518 94 H N 0.219 119.185 119.070 -0.174 0.000 2.495 94 H HA 0.206 4.762 4.556 0.000 0.000 0.287 94 H C 0.718 175.973 175.328 -0.122 0.000 1.033 94 H CA 0.498 56.489 56.048 -0.095 0.000 1.307 94 H CB 0.771 30.521 29.762 -0.021 0.000 1.401 94 H HN 0.268 nan 8.280 nan 0.000 0.555 95 I N 1.774 122.290 120.570 -0.090 0.000 2.269 95 I HA 0.084 4.254 4.170 0.000 0.000 0.293 95 I C 0.934 176.945 176.117 -0.176 0.000 1.106 95 I CA -0.281 60.927 61.300 -0.154 0.000 1.248 95 I CB 1.225 39.083 38.000 -0.237 0.000 1.444 95 I HN 0.044 nan 8.210 nan 0.000 0.497 96 G N 6.211 114.946 108.800 -0.109 0.000 3.084 96 G HA2 0.331 4.291 3.960 0.000 0.000 0.254 96 G HA3 0.331 4.291 3.960 0.000 0.000 0.254 96 G C 0.323 175.169 174.900 -0.091 0.000 0.834 96 G CA -0.211 44.846 45.100 -0.073 0.000 1.999 96 G HN 0.642 nan 8.290 nan 0.000 0.611 97 A N 1.172 123.824 122.820 -0.279 0.000 2.288 97 A HA 0.742 5.062 4.320 0.000 0.000 0.320 97 A C -1.256 176.070 177.584 -0.430 0.000 1.217 97 A CA -0.674 51.242 52.037 -0.202 0.000 0.840 97 A CB 0.860 19.780 19.000 -0.133 0.000 1.179 97 A HN 0.431 nan 8.150 nan 0.000 0.504 98 Y N 2.615 122.889 120.300 -0.042 0.000 2.338 98 Y HA 0.559 5.109 4.550 0.000 0.000 0.328 98 Y C -0.262 175.617 175.900 -0.036 0.000 0.965 98 Y CA -0.393 57.655 58.100 -0.088 0.000 1.208 98 Y CB 1.550 39.916 38.460 -0.156 0.000 1.132 98 Y HN 0.560 nan 8.280 nan 0.000 0.469 99 L N 4.200 125.473 121.223 0.083 0.000 2.354 99 L HA 0.680 5.020 4.340 0.000 0.000 0.264 99 L C -0.743 176.198 176.870 0.118 0.000 1.008 99 L CA -1.031 53.870 54.840 0.102 0.000 0.819 99 L CB 2.687 44.796 42.059 0.083 0.000 1.339 99 L HN 0.480 nan 8.230 nan 0.000 0.420 100 I N 2.419 123.065 120.570 0.127 0.000 2.382 100 I HA 0.336 4.506 4.170 0.000 0.000 0.285 100 I C -0.741 175.465 176.117 0.149 0.000 1.007 100 I CA -0.617 60.763 61.300 0.133 0.000 1.142 100 I CB 2.067 40.134 38.000 0.112 0.000 1.289 100 I HN 0.252 nan 8.210 nan 0.000 0.453 101 V N 7.022 127.041 119.914 0.175 0.000 2.435 101 V HA 0.892 5.012 4.120 0.000 0.000 0.290 101 V C -0.152 176.058 176.094 0.193 0.000 1.030 101 V CA 0.028 62.441 62.300 0.189 0.000 0.881 101 V CB 1.400 33.337 31.823 0.190 0.000 0.983 101 V HN 0.813 nan 8.190 nan 0.000 0.445 102 A N 4.511 127.437 122.820 0.176 0.000 2.532 102 A HA 1.085 5.405 4.320 0.000 0.000 0.290 102 A C -0.086 177.604 177.584 0.178 0.000 1.143 102 A CA -0.165 51.953 52.037 0.135 0.000 0.728 102 A CB 1.947 21.007 19.000 0.099 0.000 1.317 102 A HN 2.145 nan 8.150 nan 0.000 0.414 103 G N -1.622 107.266 108.800 0.147 0.000 2.321 103 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 103 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 103 G C -1.142 173.846 174.900 0.146 0.000 1.385 103 G CA 0.224 45.428 45.100 0.174 0.000 0.856 103 G HN 2.097 nan 8.290 nan 0.000 0.584 104 V N -1.425 118.569 119.914 0.134 0.000 2.628 104 V HA 0.965 5.085 4.120 0.000 0.000 0.306 104 V C 0.101 176.278 176.094 0.138 0.000 1.045 104 V CA 0.366 62.727 62.300 0.101 0.000 0.905 104 V CB 1.639 33.487 31.823 0.042 0.000 0.997 104 V HN 1.247 nan 8.190 nan 0.000 0.436 105 D N 1.045 121.536 120.400 0.153 0.000 2.614 105 D HA 0.072 4.712 4.640 0.000 0.000 0.129 105 D C 1.424 177.794 176.300 0.117 0.000 1.441 105 D CA 1.220 55.301 54.000 0.135 0.000 1.519 105 D CB -0.559 40.327 40.800 0.144 0.000 1.929 105 D HN 1.246 nan 8.370 nan 0.000 0.204 106 T N -1.893 112.744 114.554 0.137 0.000 5.652 106 T HA 0.034 4.384 4.350 0.000 0.000 0.220 106 T C 1.149 175.940 174.700 0.151 0.000 1.017 106 T CA 2.503 64.696 62.100 0.155 0.000 1.811 106 T CB -1.797 67.180 68.868 0.182 0.000 1.724 106 T HN 1.734 nan 8.240 nan 0.000 0.924 107 G N -0.368 108.489 108.800 0.096 0.000 2.298 107 G HA2 0.391 4.351 3.960 0.000 0.000 0.309 107 G HA3 0.391 4.351 3.960 0.000 0.000 0.309 107 G C -0.516 174.221 174.900 -0.271 0.000 1.279 107 G CA -0.001 45.039 45.100 -0.100 0.000 1.042 107 G HN 1.782 nan 8.290 nan 0.000 0.480 108 S N -0.209 115.197 115.700 -0.490 0.000 2.501 108 S HA 0.860 5.330 4.470 0.000 0.000 0.301 108 S C -0.568 173.553 174.600 -0.799 0.000 1.096 108 S CA -0.557 57.370 58.200 -0.455 0.000 1.063 108 S CB 1.675 64.686 63.200 -0.314 0.000 1.042 108 S HN 0.938 nan 8.310 nan 0.000 0.494 109 H N 1.126 120.098 119.070 -0.164 0.000 2.821 109 H HA 0.666 5.222 4.556 0.000 0.000 0.373 109 H C -1.520 173.538 175.328 -0.450 0.000 1.165 109 H CA -0.824 55.006 56.048 -0.363 0.000 1.154 109 H CB 1.862 31.427 29.762 -0.328 0.000 1.765 109 H HN 0.566 nan 8.280 nan 0.000 0.549 110 L N 2.445 123.281 121.223 -0.645 0.000 2.476 110 L HA 0.484 4.824 4.340 0.000 0.000 0.269 110 L C -1.951 174.538 176.870 -0.636 0.000 0.965 110 L CA -0.335 54.233 54.840 -0.453 0.000 0.845 110 L CB 0.822 42.737 42.059 -0.240 0.000 1.259 110 L HN 0.396 nan 8.230 nan 0.000 0.403 111 F N 1.427 121.393 119.950 0.027 0.000 2.650 111 F HA 0.836 5.363 4.527 0.000 0.000 0.320 111 F C 0.025 175.845 175.800 0.033 0.000 1.091 111 F CA -0.550 57.456 58.000 0.011 0.000 0.962 111 F CB 2.320 41.326 39.000 0.010 0.000 1.363 111 F HN 0.454 nan 8.300 nan 0.000 0.482 112 S N 0.859 116.720 115.700 0.270 0.000 2.548 112 S HA 0.915 5.385 4.470 0.000 0.000 0.286 112 S C -1.313 173.416 174.600 0.216 0.000 1.098 112 S CA -0.684 57.643 58.200 0.210 0.000 0.930 112 S CB 1.768 65.088 63.200 0.201 0.000 1.070 112 S HN 0.529 nan 8.310 nan 0.000 0.480 113 I N 2.198 122.892 120.570 0.207 0.000 2.582 113 I HA 0.436 4.606 4.170 0.000 0.000 0.292 113 I C -0.291 175.957 176.117 0.219 0.000 1.066 113 I CA -0.692 60.718 61.300 0.184 0.000 1.053 113 I CB 2.097 40.143 38.000 0.076 0.000 1.241 113 I HN 0.685 nan 8.210 nan 0.000 0.421 114 H N 2.851 121.938 119.070 0.028 0.000 2.525 114 H HA 0.339 4.895 4.556 0.000 0.000 0.340 114 H C 0.813 175.995 175.328 -0.243 0.000 1.168 114 H CA -0.527 55.516 56.048 -0.007 0.000 1.247 114 H CB 2.364 32.228 29.762 0.170 0.000 1.568 114 H HN 0.817 nan 8.280 nan 0.000 0.536 115 A N 1.604 124.038 122.820 -0.643 0.000 1.958 115 A HA -0.248 4.072 4.320 0.000 0.000 0.221 115 A C 1.603 178.983 177.584 -0.340 0.000 1.178 115 A CA 1.629 53.288 52.037 -0.630 0.000 0.642 115 A CB -0.692 17.782 19.000 -0.877 0.000 0.816 115 A HN 0.741 nan 8.150 nan 0.000 0.453 116 H N -1.742 117.278 119.070 -0.083 0.000 2.547 116 H HA 0.161 4.717 4.556 0.000 0.000 0.272 116 H C 1.719 177.085 175.328 0.062 0.000 0.989 116 H CA 1.000 57.023 56.048 -0.041 0.000 1.214 116 H CB 0.113 29.872 29.762 -0.006 0.000 1.389 116 H HN 0.713 nan 8.280 nan 0.000 0.577 117 G N 1.059 109.956 108.800 0.162 0.000 2.184 117 G HA2 -0.270 3.690 3.960 0.000 0.000 0.206 117 G HA3 -0.270 3.690 3.960 0.000 0.000 0.206 117 G C 0.405 175.389 174.900 0.141 0.000 0.995 117 G CA 0.296 45.511 45.100 0.191 0.000 0.651 117 G HN 0.511 nan 8.290 nan 0.000 0.511 118 S N 0.416 116.189 115.700 0.122 0.000 2.562 118 S HA 0.762 5.233 4.470 0.000 0.000 0.275 118 S C 0.235 174.846 174.600 0.019 0.000 1.281 118 S CA 0.689 58.909 58.200 0.032 0.000 1.045 118 S CB 1.914 65.101 63.200 -0.022 0.000 0.962 118 S HN 1.454 nan 8.310 nan 0.000 0.503 119 T N -0.225 114.315 114.554 -0.024 0.000 2.924 119 T HA 0.698 5.048 4.350 0.000 0.000 0.291 119 T C -1.329 173.363 174.700 -0.014 0.000 1.045 119 T CA -0.867 61.226 62.100 -0.012 0.000 1.015 119 T CB 1.622 70.435 68.868 -0.093 0.000 1.103 119 T HN 0.670 nan 8.240 nan 0.000 0.496 120 D N -0.052 120.378 120.400 0.050 0.000 2.596 120 D HA 0.557 5.197 4.640 0.000 0.000 0.234 120 D C -1.288 175.103 176.300 0.152 0.000 1.181 120 D CA -0.416 53.614 54.000 0.050 0.000 0.856 120 D CB 2.944 43.753 40.800 0.014 0.000 1.498 120 D HN 0.551 nan 8.370 nan 0.000 0.446 121 V N -0.414 119.553 119.914 0.089 0.000 2.823 121 V HA 0.944 5.064 4.120 0.000 0.000 0.312 121 V C -0.567 175.440 176.094 -0.144 0.000 1.072 121 V CA 0.017 62.360 62.300 0.072 0.000 0.937 121 V CB 1.618 33.532 31.823 0.151 0.000 1.013 121 V HN 0.762 nan 8.190 nan 0.000 0.430 122 G N 3.554 112.186 108.800 -0.280 0.000 2.495 122 G HA2 0.331 4.291 3.960 0.000 0.000 0.294 122 G HA3 0.331 4.291 3.960 0.000 0.000 0.294 122 G C -1.018 173.586 174.900 -0.495 0.000 1.397 122 G CA -0.119 44.724 45.100 -0.428 0.000 0.790 122 G HN 0.696 nan 8.290 nan 0.000 0.486 123 Y N -0.519 119.616 120.300 -0.275 0.000 2.448 123 Y HA 0.260 4.810 4.550 0.000 0.000 0.289 123 Y C 0.677 176.565 175.900 -0.021 0.000 1.114 123 Y CA 0.873 58.920 58.100 -0.089 0.000 1.235 123 Y CB 0.401 38.864 38.460 0.004 0.000 1.045 123 Y HN 0.540 nan 8.280 nan 0.000 0.554 124 Y N -1.581 118.597 120.300 -0.203 0.000 2.479 124 Y HA 0.745 5.295 4.550 0.000 0.000 0.338 124 Y C -1.712 174.126 175.900 -0.103 0.000 1.055 124 Y CA -2.524 55.492 58.100 -0.140 0.000 1.023 124 Y CB 0.734 39.046 38.460 -0.248 0.000 1.287 124 Y HN -0.223 nan 8.280 nan 0.000 0.447 125 L N 2.937 124.163 121.223 0.005 0.000 2.479 125 L HA 0.907 5.247 4.340 0.000 0.000 0.255 125 L C -0.905 176.003 176.870 0.063 0.000 1.026 125 L CA -1.047 53.779 54.840 -0.022 0.000 0.842 125 L CB 2.816 44.861 42.059 -0.024 0.000 1.444 125 L HN 0.920 nan 8.230 nan 0.000 0.409 126 S N 0.708 116.441 115.700 0.055 0.000 2.542 126 S HA 0.825 5.295 4.470 0.000 0.000 0.276 126 S C -1.457 173.168 174.600 0.041 0.000 1.148 126 S CA -0.820 57.416 58.200 0.059 0.000 0.886 126 S CB 1.520 64.762 63.200 0.070 0.000 1.109 126 S HN 0.537 nan 8.310 nan 0.000 0.458 127 L N 1.408 122.645 121.223 0.024 0.000 2.303 127 L HA 0.960 5.300 4.340 0.000 0.000 0.256 127 L C 0.588 177.436 176.870 -0.037 0.000 1.034 127 L CA -0.236 54.592 54.840 -0.019 0.000 0.832 127 L CB 1.929 43.970 42.059 -0.029 0.000 1.403 127 L HN 1.456 nan 8.230 nan 0.000 0.419 128 G N 0.015 108.758 108.800 -0.094 0.000 2.603 128 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 128 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 128 G C 0.388 175.245 174.900 -0.072 0.000 1.286 128 G CA -0.126 44.919 45.100 -0.091 0.000 0.871 128 G HN 0.864 nan 8.290 nan 0.000 0.568 129 S N -1.008 114.654 115.700 -0.064 0.000 2.419 129 S HA 0.045 4.515 4.470 0.000 0.000 0.235 129 S C 2.369 176.956 174.600 -0.022 0.000 1.019 129 S CA 2.077 60.250 58.200 -0.043 0.000 0.982 129 S CB -0.246 62.934 63.200 -0.035 0.000 0.789 129 S HN 2.149 nan 8.310 nan 0.000 0.490 130 G N 0.690 109.479 108.800 -0.019 0.000 2.813 130 G HA2 0.023 3.983 3.960 0.000 0.000 0.209 130 G HA3 0.023 3.983 3.960 0.000 0.000 0.209 130 G C 1.267 176.170 174.900 0.006 0.000 1.150 130 G CA 0.496 45.593 45.100 -0.005 0.000 0.785 130 G HN 0.541 nan 8.290 nan 0.000 0.535 131 S N 0.170 115.869 115.700 -0.000 0.000 2.381 131 S HA -0.190 4.280 4.470 0.000 0.000 0.230 131 S C 2.340 176.956 174.600 0.027 0.000 1.052 131 S CA 1.460 59.667 58.200 0.012 0.000 1.068 131 S CB -0.167 63.031 63.200 -0.003 0.000 0.918 131 S HN 0.190 nan 8.310 nan 0.000 0.448 132 L N 1.259 122.495 121.223 0.022 0.000 2.109 132 L HA 0.156 4.496 4.340 0.000 0.000 0.207 132 L C 2.759 179.651 176.870 0.037 0.000 1.086 132 L CA 1.684 56.542 54.840 0.029 0.000 0.760 132 L CB -1.232 40.840 42.059 0.022 0.000 0.910 132 L HN 0.386 nan 8.230 nan 0.000 0.437 133 A N -0.628 122.215 122.820 0.037 0.000 1.902 133 A HA -0.121 4.199 4.320 0.000 0.000 0.217 133 A C 2.500 180.117 177.584 0.055 0.000 1.181 133 A CA 1.721 53.787 52.037 0.048 0.000 0.623 133 A CB -0.927 18.105 19.000 0.054 0.000 0.818 133 A HN 0.370 nan 8.150 nan 0.000 0.443 134 A N -0.875 121.977 122.820 0.053 0.000 1.858 134 A HA -0.160 4.160 4.320 0.000 0.000 0.216 134 A C 2.183 179.815 177.584 0.080 0.000 1.190 134 A CA 2.396 54.473 52.037 0.067 0.000 0.617 134 A CB -0.580 18.458 19.000 0.063 0.000 0.827 134 A HN 0.548 nan 8.150 nan 0.000 0.443 135 M N 0.367 120.017 119.600 0.082 0.000 2.202 135 M HA -0.084 4.396 4.480 0.000 0.000 0.262 135 M C 2.033 178.380 176.300 0.079 0.000 1.063 135 M CA 1.505 56.869 55.300 0.106 0.000 1.097 135 M CB -0.741 31.915 32.600 0.092 0.000 1.382 135 M HN 0.412 nan 8.290 nan 0.000 0.413 136 A N -1.199 121.650 122.820 0.049 0.000 1.898 136 A HA -0.085 4.235 4.320 0.000 0.000 0.216 136 A C 2.183 179.753 177.584 -0.023 0.000 1.181 136 A CA 1.911 53.959 52.037 0.018 0.000 0.620 136 A CB -1.132 17.880 19.000 0.019 0.000 0.819 136 A HN 0.358 nan 8.150 nan 0.000 0.442 137 V N 0.217 120.130 119.914 -0.002 0.000 2.307 137 V HA -0.244 3.876 4.120 0.000 0.000 0.245 137 V C 2.576 178.640 176.094 -0.050 0.000 1.045 137 V CA 1.943 64.224 62.300 -0.033 0.000 1.024 137 V CB -0.770 31.103 31.823 0.083 0.000 0.651 137 V HN 0.567 nan 8.190 nan 0.000 0.449 138 L N -0.490 120.746 121.223 0.020 0.000 2.046 138 L HA -0.136 4.204 4.340 0.000 0.000 0.208 138 L C 2.590 179.368 176.870 -0.153 0.000 1.077 138 L CA 1.346 56.171 54.840 -0.026 0.000 0.747 138 L CB -0.682 41.422 42.059 0.076 0.000 0.896 138 L HN 0.299 nan 8.230 nan 0.000 0.432 139 E N -0.254 119.918 120.200 -0.048 0.000 2.409 139 E HA -0.096 4.254 4.350 0.000 0.000 0.198 139 E C 2.142 178.712 176.600 -0.050 0.000 1.024 139 E CA 0.737 57.127 56.400 -0.017 0.000 0.861 139 E CB 0.143 29.880 29.700 0.061 0.000 0.788 139 E HN 0.390 nan 8.360 nan 0.000 0.521 140 S N -0.618 114.995 115.700 -0.145 0.000 2.497 140 S HA 0.032 4.502 4.470 0.000 0.000 0.221 140 S C 1.184 175.639 174.600 -0.241 0.000 1.037 140 S CA 0.079 58.123 58.200 -0.259 0.000 0.920 140 S CB 0.260 63.172 63.200 -0.480 0.000 0.800 140 S HN 0.304 nan 8.310 nan 0.000 0.505 141 H N -2.061 117.021 119.070 0.018 0.000 3.170 141 H HA 0.242 4.798 4.556 0.000 0.000 0.264 141 H C -0.131 175.192 175.328 -0.008 0.000 1.113 141 H CA -0.827 55.223 56.048 0.003 0.000 1.194 141 H CB -0.117 29.650 29.762 0.008 0.000 1.553 141 H HN 0.371 nan 8.280 nan 0.000 0.538 142 W N 4.223 125.453 121.300 -0.116 0.000 2.170 142 W HA 0.309 4.969 4.660 0.000 0.000 0.336 142 W C 0.029 176.470 176.519 -0.130 0.000 1.283 142 W CA 0.139 57.363 57.345 -0.202 0.000 1.224 142 W CB 0.604 29.721 29.460 -0.571 0.000 1.132 142 W HN 0.022 nan 8.180 nan 0.000 0.571 143 K N 3.440 123.084 120.400 -1.260 0.000 2.556 143 K HA 0.373 4.693 4.320 0.000 0.000 0.274 143 K C -1.379 174.123 176.600 -1.831 0.000 0.966 143 K CA -1.125 54.449 56.287 -1.188 0.000 0.865 143 K CB 1.560 33.742 32.500 -0.530 0.000 1.444 143 K HN 0.555 nan 8.250 nan 0.000 0.433 144 Q N 0.735 119.800 119.800 -1.224 0.000 2.354 144 Q HA 0.097 4.437 4.340 0.000 0.000 0.244 144 Q C -0.830 174.903 176.000 -0.444 0.000 0.969 144 Q CA 0.547 55.882 55.803 -0.779 0.000 0.885 144 Q CB 0.542 29.049 28.738 -0.385 0.000 1.241 144 Q HN 0.655 nan 8.270 nan 0.000 0.461 145 D N 1.433 121.669 120.400 -0.274 0.000 2.760 145 D HA -0.186 4.454 4.640 0.000 0.000 0.244 145 D C -1.123 175.097 176.300 -0.133 0.000 1.123 145 D CA 0.640 54.553 54.000 -0.145 0.000 0.719 145 D CB -1.110 39.617 40.800 -0.122 0.000 1.045 145 D HN 0.415 nan 8.370 nan 0.000 0.426 146 L N 0.405 121.565 121.223 -0.104 0.000 2.399 146 L HA 0.351 4.691 4.340 0.000 0.000 0.266 146 L C 1.694 178.580 176.870 0.026 0.000 1.114 146 L CA -0.350 54.445 54.840 -0.074 0.000 0.804 146 L CB 1.149 43.173 42.059 -0.058 0.000 1.146 146 L HN 0.123 nan 8.230 nan 0.000 0.451 147 T N -2.194 112.331 114.554 -0.049 0.000 2.874 147 T HA 0.157 4.507 4.350 0.000 0.000 0.281 147 T C 0.926 175.443 174.700 -0.304 0.000 0.994 147 T CA -0.743 61.304 62.100 -0.089 0.000 1.015 147 T CB 1.390 70.196 68.868 -0.103 0.000 1.028 147 T HN 0.686 nan 8.240 nan 0.000 0.523 148 K N 0.427 120.470 120.400 -0.594 0.000 2.074 148 K HA -0.241 4.079 4.320 0.000 0.000 0.209 148 K C 1.810 178.070 176.600 -0.567 0.000 1.048 148 K CA 2.061 57.659 56.287 -1.148 0.000 0.926 148 K CB -0.223 31.757 32.500 -0.866 0.000 0.713 148 K HN 0.697 nan 8.250 nan 0.000 0.444 149 E N 0.702 120.710 120.200 -0.319 0.000 2.106 149 E HA -0.139 4.211 4.350 0.000 0.000 0.192 149 E C 1.853 178.367 176.600 -0.144 0.000 0.984 149 E CA 1.497 57.783 56.400 -0.189 0.000 0.806 149 E CB 0.039 29.666 29.700 -0.122 0.000 0.750 149 E HN 0.433 nan 8.360 nan 0.000 0.458 150 E N 0.350 120.466 120.200 -0.140 0.000 2.072 150 E HA -0.148 4.202 4.350 0.000 0.000 0.191 150 E C 2.087 178.646 176.600 -0.068 0.000 0.985 150 E CA 0.900 57.243 56.400 -0.095 0.000 0.801 150 E CB -0.176 29.466 29.700 -0.097 0.000 0.750 150 E HN 0.264 nan 8.360 nan 0.000 0.452 151 A N 1.637 124.405 122.820 -0.087 0.000 1.865 151 A HA -0.196 4.124 4.320 0.000 0.000 0.217 151 A C 2.222 179.795 177.584 -0.019 0.000 1.191 151 A CA 1.226 53.266 52.037 0.005 0.000 0.623 151 A CB -0.737 18.303 19.000 0.067 0.000 0.826 151 A HN 0.146 nan 8.150 nan 0.000 0.444 152 I N -0.811 119.689 120.570 -0.117 0.000 2.264 152 I HA -0.265 3.905 4.170 0.000 0.000 0.248 152 I C 2.615 178.705 176.117 -0.046 0.000 1.111 152 I CA 1.433 62.651 61.300 -0.136 0.000 1.382 152 I CB -0.313 37.546 38.000 -0.236 0.000 1.060 152 I HN 0.257 nan 8.210 nan 0.000 0.418 153 K N 0.833 121.226 120.400 -0.012 0.000 2.001 153 K HA -0.161 4.159 4.320 0.000 0.000 0.208 153 K C 2.133 178.764 176.600 0.052 0.000 1.048 153 K CA 1.334 57.642 56.287 0.035 0.000 0.932 153 K CB -0.555 31.947 32.500 0.004 0.000 0.715 153 K HN 0.123 nan 8.250 nan 0.000 0.437 154 L N 1.272 122.525 121.223 0.050 0.000 1.970 154 L HA -0.174 4.166 4.340 0.000 0.000 0.212 154 L C 2.284 179.221 176.870 0.112 0.000 1.071 154 L CA 2.436 57.335 54.840 0.097 0.000 0.751 154 L CB -1.135 40.999 42.059 0.124 0.000 0.889 154 L HN 0.206 nan 8.230 nan 0.000 0.432 155 A N -1.619 121.262 122.820 0.101 0.000 1.892 155 A HA -0.298 4.022 4.320 0.000 0.000 0.218 155 A C 2.552 180.182 177.584 0.076 0.000 1.188 155 A CA 2.415 54.507 52.037 0.092 0.000 0.631 155 A CB -1.377 17.663 19.000 0.068 0.000 0.822 155 A HN 0.569 nan 8.150 nan 0.000 0.447 156 S N -0.659 115.083 115.700 0.070 0.000 2.382 156 S HA -0.183 4.287 4.470 0.000 0.000 0.228 156 S C 1.669 176.331 174.600 0.104 0.000 1.027 156 S CA 1.713 59.974 58.200 0.101 0.000 0.991 156 S CB -0.524 62.782 63.200 0.176 0.000 0.823 156 S HN 0.575 nan 8.310 nan 0.000 0.469 157 D N 1.228 121.694 120.400 0.111 0.000 2.123 157 D HA 0.070 4.710 4.640 0.000 0.000 0.200 157 D C 2.232 178.605 176.300 0.121 0.000 0.976 157 D CA 1.192 55.268 54.000 0.127 0.000 0.831 157 D CB -0.666 40.217 40.800 0.138 0.000 0.974 157 D HN 0.458 nan 8.370 nan 0.000 0.469 158 A N 1.127 124.015 122.820 0.113 0.000 1.940 158 A HA -0.172 4.148 4.320 0.000 0.000 0.219 158 A C 2.116 179.738 177.584 0.064 0.000 1.176 158 A CA 0.978 53.074 52.037 0.098 0.000 0.631 158 A CB -0.498 18.566 19.000 0.106 0.000 0.814 158 A HN 0.128 nan 8.150 nan 0.000 0.446 159 I N -0.020 120.577 120.570 0.045 0.000 2.252 159 I HA -0.226 3.944 4.170 0.000 0.000 0.245 159 I C 2.570 178.649 176.117 -0.063 0.000 1.102 159 I CA 1.316 62.614 61.300 -0.003 0.000 1.385 159 I CB -1.671 36.326 38.000 -0.004 0.000 1.064 159 I HN 0.477 nan 8.210 nan 0.000 0.414 160 Q N 0.514 120.287 119.800 -0.044 0.000 2.124 160 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 160 Q C 2.394 178.357 176.000 -0.062 0.000 0.977 160 Q CA 1.810 57.526 55.803 -0.145 0.000 0.850 160 Q CB -0.226 28.571 28.738 0.099 0.000 0.901 160 Q HN 0.535 nan 8.270 nan 0.000 0.429 161 A N 0.960 123.834 122.820 0.089 0.000 1.948 161 A HA -0.174 4.146 4.320 0.000 0.000 0.220 161 A C 2.211 179.838 177.584 0.072 0.000 1.177 161 A CA 1.851 53.970 52.037 0.137 0.000 0.636 161 A CB -1.045 18.021 19.000 0.111 0.000 0.815 161 A HN 0.499 nan 8.150 nan 0.000 0.449 162 G N -0.298 108.499 108.800 -0.005 0.000 2.404 162 G HA2 -0.055 3.905 3.960 0.000 0.000 0.213 162 G HA3 -0.055 3.905 3.960 0.000 0.000 0.213 162 G C 1.461 176.306 174.900 -0.091 0.000 1.189 162 G CA 0.930 46.013 45.100 -0.029 0.000 0.796 162 G HN 0.405 nan 8.290 nan 0.000 0.532 163 I N -0.200 120.221 120.570 -0.248 0.000 2.145 163 I HA -0.241 3.929 4.170 0.000 0.000 0.244 163 I C 2.574 178.514 176.117 -0.294 0.000 1.075 163 I CA 1.538 62.591 61.300 -0.413 0.000 1.332 163 I CB -0.241 37.267 38.000 -0.820 0.000 1.033 163 I HN 0.373 nan 8.210 nan 0.000 0.410 164 W N 0.063 121.376 121.300 0.022 0.000 2.443 164 W HA -0.071 4.589 4.660 0.000 0.000 0.296 164 W C 2.219 178.748 176.519 0.016 0.000 1.202 164 W CA 0.484 57.840 57.345 0.018 0.000 1.312 164 W CB -0.491 28.981 29.460 0.019 0.000 1.120 164 W HN 0.072 nan 8.180 nan 0.000 0.536 165 N N -0.927 117.905 118.700 0.221 0.000 2.356 165 N HA -0.029 4.711 4.740 0.000 0.000 0.178 165 N C -0.426 175.131 175.510 0.079 0.000 1.075 165 N CA 0.327 53.459 53.050 0.137 0.000 0.889 165 N CB 0.154 38.711 38.487 0.117 0.000 0.999 165 N HN -0.114 nan 8.380 nan 0.000 0.464 166 D N 0.024 120.455 120.400 0.051 0.000 2.256 166 D HA 0.210 4.850 4.640 0.000 0.000 0.240 166 D C 0.695 177.006 176.300 0.019 0.000 1.062 166 D CA -0.373 53.642 54.000 0.025 0.000 0.832 166 D CB 1.171 41.974 40.800 0.006 0.000 1.135 166 D HN -0.076 nan 8.370 nan 0.000 0.484 167 L N 2.842 124.078 121.223 0.021 0.000 2.376 167 L HA 0.123 4.463 4.340 0.000 0.000 0.219 167 L C 2.092 178.965 176.870 0.005 0.000 1.133 167 L CA 0.795 55.647 54.840 0.019 0.000 0.816 167 L CB -0.046 42.025 42.059 0.020 0.000 0.933 167 L HN 0.571 nan 8.230 nan 0.000 0.449 168 G N -1.218 107.581 108.800 -0.003 0.000 2.813 168 G HA2 0.014 3.974 3.960 0.000 0.000 0.209 168 G HA3 0.014 3.974 3.960 0.000 0.000 0.209 168 G C 0.496 175.385 174.900 -0.019 0.000 1.150 168 G CA 0.049 45.143 45.100 -0.010 0.000 0.785 168 G HN 0.256 nan 8.290 nan 0.000 0.535 169 S N -1.316 114.367 115.700 -0.028 0.000 2.566 169 S HA 0.852 5.322 4.470 0.000 0.000 0.298 169 S C 0.103 174.654 174.600 -0.082 0.000 1.083 169 S CA -0.034 58.135 58.200 -0.053 0.000 0.978 169 S CB 2.305 65.467 63.200 -0.064 0.000 1.073 169 S HN 0.712 nan 8.310 nan 0.000 0.491 170 G N -0.128 108.604 108.800 -0.112 0.000 2.321 170 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 170 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 170 G C -0.329 174.482 174.900 -0.149 0.000 1.287 170 G CA 0.240 45.248 45.100 -0.155 0.000 0.846 170 G HN 1.012 nan 8.290 nan 0.000 0.508 171 S N -0.992 114.622 115.700 -0.144 0.000 4.151 171 S HA -0.245 4.225 4.470 0.000 0.000 0.617 171 S C 0.678 175.204 174.600 -0.123 0.000 1.878 171 S CA 1.679 59.820 58.200 -0.099 0.000 4.245 171 S CB -1.534 61.635 63.200 -0.052 0.000 0.205 171 S HN 1.158 nan 8.310 nan 0.000 0.468 172 N N 0.233 118.883 118.700 -0.084 0.000 2.525 172 N HA 0.658 5.398 4.740 0.000 0.000 0.288 172 N C -1.424 174.050 175.510 -0.061 0.000 1.242 172 N CA -0.725 52.283 53.050 -0.069 0.000 0.905 172 N CB 1.227 39.694 38.487 -0.034 0.000 1.258 172 N HN 0.313 nan 8.380 nan 0.000 0.551 173 V N 0.935 120.834 119.914 -0.024 0.000 2.409 173 V HA 0.323 4.443 4.120 0.000 0.000 0.291 173 V C -0.969 175.154 176.094 0.049 0.000 1.020 173 V CA -0.656 61.653 62.300 0.014 0.000 0.848 173 V CB 1.257 33.115 31.823 0.058 0.000 0.990 173 V HN 0.593 nan 8.190 nan 0.000 0.430 174 D N 3.066 123.484 120.400 0.029 0.000 2.185 174 D HA 0.731 5.371 4.640 0.000 0.000 0.247 174 D C -0.546 175.754 176.300 -0.000 0.000 1.027 174 D CA -0.076 53.932 54.000 0.013 0.000 0.861 174 D CB 2.421 43.249 40.800 0.046 0.000 1.202 174 D HN 0.282 nan 8.370 nan 0.000 0.453 175 V N 0.605 120.477 119.914 -0.070 0.000 3.007 175 V HA 0.526 4.646 4.120 0.000 0.000 0.311 175 V C -0.773 175.247 176.094 -0.123 0.000 1.120 175 V CA -0.788 61.435 62.300 -0.128 0.000 0.980 175 V CB 2.562 34.183 31.823 -0.338 0.000 1.033 175 V HN 0.744 nan 8.190 nan 0.000 0.429 176 C N 3.388 122.616 119.300 -0.120 0.000 2.516 176 C HA 0.767 5.227 4.460 0.000 0.000 0.338 176 C C -0.829 174.058 174.990 -0.172 0.000 1.132 176 C CA -0.196 58.697 59.018 -0.208 0.000 1.310 176 C CB 0.606 28.146 27.740 -0.334 0.000 1.898 176 C HN 0.721 nan 8.230 nan 0.000 0.452 177 V N 7.536 127.348 119.914 -0.171 0.000 2.398 177 V HA 0.543 4.663 4.120 0.000 0.000 0.286 177 V C -0.013 176.065 176.094 -0.026 0.000 1.026 177 V CA -0.186 62.087 62.300 -0.046 0.000 0.868 177 V CB 1.585 33.377 31.823 -0.051 0.000 0.982 177 V HN 0.902 nan 8.190 nan 0.000 0.443 178 M N 4.432 124.071 119.600 0.065 0.000 2.046 178 M HA 0.441 4.921 4.480 0.000 0.000 0.309 178 M C -0.438 175.914 176.300 0.086 0.000 0.935 178 M CA -0.020 55.313 55.300 0.054 0.000 0.915 178 M CB 1.551 34.184 32.600 0.055 0.000 1.474 178 M HN 0.656 nan 8.290 nan 0.000 0.415 179 E N 2.838 123.106 120.200 0.113 0.000 2.166 179 E HA 0.337 4.687 4.350 0.000 0.000 0.275 179 E C 0.819 177.449 176.600 0.049 0.000 0.941 179 E CA -0.491 55.985 56.400 0.127 0.000 0.784 179 E CB 1.207 31.037 29.700 0.215 0.000 1.115 179 E HN 0.670 nan 8.360 nan 0.000 0.399 180 I N 3.105 123.673 120.570 -0.003 0.000 2.191 180 I HA -0.298 3.872 4.170 0.000 0.000 0.248 180 I C 1.503 177.636 176.117 0.026 0.000 1.061 180 I CA 2.215 63.513 61.300 -0.004 0.000 1.329 180 I CB -0.618 37.368 38.000 -0.024 0.000 1.024 180 I HN 0.720 nan 8.210 nan 0.000 0.423 181 G N 0.479 109.303 108.800 0.039 0.000 3.324 181 G HA2 0.149 4.109 3.960 0.000 0.000 0.251 181 G HA3 0.149 4.109 3.960 0.000 0.000 0.251 181 G C 0.598 175.526 174.900 0.045 0.000 1.072 181 G CA -0.246 44.878 45.100 0.040 0.000 0.787 181 G HN 0.259 nan 8.290 nan 0.000 0.537 182 K N 0.130 120.562 120.400 0.053 0.000 2.331 182 K HA 0.411 4.731 4.320 0.000 0.000 0.238 182 K C -1.265 175.370 176.600 0.059 0.000 1.058 182 K CA -1.013 55.306 56.287 0.052 0.000 0.871 182 K CB 1.118 33.648 32.500 0.050 0.000 1.292 182 K HN -0.174 nan 8.250 nan 0.000 0.470 183 D N 0.749 121.183 120.400 0.057 0.000 2.362 183 D HA 0.199 4.839 4.640 0.000 0.000 0.242 183 D C -0.426 175.909 176.300 0.059 0.000 1.132 183 D CA 0.052 54.094 54.000 0.070 0.000 0.907 183 D CB 0.889 41.729 40.800 0.067 0.000 1.195 183 D HN 0.542 nan 8.370 nan 0.000 0.429 184 A N 1.623 124.489 122.820 0.077 0.000 2.401 184 A HA 0.334 4.654 4.320 0.000 0.000 0.259 184 A C 0.095 177.638 177.584 -0.067 0.000 1.103 184 A CA -0.416 51.621 52.037 -0.001 0.000 0.789 184 A CB 0.001 19.019 19.000 0.029 0.000 1.035 184 A HN 0.557 nan 8.150 nan 0.000 0.491 185 E N 2.141 122.266 120.200 -0.125 0.000 2.129 185 E HA 0.395 4.745 4.350 0.000 0.000 0.268 185 E C -1.434 175.051 176.600 -0.192 0.000 0.900 185 E CA -0.632 55.700 56.400 -0.112 0.000 0.755 185 E CB 1.105 30.765 29.700 -0.066 0.000 1.117 185 E HN 0.540 nan 8.360 nan 0.000 0.410 186 Y N 5.108 125.194 120.300 -0.358 0.000 2.350 186 Y HA 0.351 4.901 4.550 0.000 0.000 0.340 186 Y C -1.204 174.586 175.900 -0.184 0.000 1.006 186 Y CA -0.845 57.007 58.100 -0.413 0.000 1.166 186 Y CB 0.403 38.598 38.460 -0.442 0.000 1.168 186 Y HN 0.605 nan 8.280 nan 0.000 0.502 190 N N 3.070 121.711 118.700 -0.098 0.000 2.756 190 N HA -0.259 4.481 4.740 0.000 0.000 0.248 190 N C 0.052 175.560 175.510 -0.002 0.000 1.062 190 N CA 1.204 54.232 53.050 -0.035 0.000 0.696 190 N CB -1.642 36.820 38.487 -0.041 0.000 0.946 190 N HN 0.737 nan 8.380 nan 0.000 0.548 191 Y N -0.087 120.147 120.300 -0.110 0.000 2.256 191 Y HA 0.007 4.557 4.550 0.000 0.000 0.288 191 Y C 0.590 176.456 175.900 -0.057 0.000 1.155 191 Y CA 1.295 59.342 58.100 -0.089 0.000 1.203 191 Y CB 0.327 38.734 38.460 -0.087 0.000 0.980 191 Y HN 0.333 nan 8.280 nan 0.000 0.530 192 L N 0.369 121.559 121.223 -0.054 0.000 2.408 192 L HA 0.345 4.686 4.340 0.000 0.000 0.268 192 L C -0.596 176.242 176.870 -0.053 0.000 0.986 192 L CA -0.528 54.245 54.840 -0.112 0.000 0.820 192 L CB 2.291 44.321 42.059 -0.047 0.000 1.303 192 L HN 0.006 nan 8.230 nan 0.000 0.411 193 T N -2.067 112.459 114.554 -0.048 0.000 3.542 193 T HA 0.282 4.632 4.350 0.000 0.000 0.276 193 T C -1.973 172.735 174.700 0.013 0.000 1.412 193 T CA -0.953 61.134 62.100 -0.022 0.000 1.664 193 T CB 0.548 69.401 68.868 -0.024 0.000 0.863 193 T HN 0.414 nan 8.240 nan 0.000 0.661 194 P HA 0.243 nan 4.420 nan 0.000 0.255 194 P C -0.296 177.130 177.300 0.209 0.000 1.301 194 P CA -0.109 63.084 63.100 0.155 0.000 0.817 194 P CB 0.111 31.981 31.700 0.283 0.000 1.259 195 N N 0.118 118.882 118.700 0.107 0.000 2.610 195 N HA 0.122 4.862 4.740 0.000 0.000 0.307 195 N C -0.575 174.975 175.510 0.066 0.000 1.813 195 N CA -0.192 52.925 53.050 0.113 0.000 0.901 195 N CB 1.561 40.089 38.487 0.068 0.000 1.354 195 N HN -0.074 nan 8.380 nan 0.000 0.491 196 V N 1.200 121.148 119.914 0.056 0.000 2.572 196 V HA 0.137 4.257 4.120 0.000 0.000 0.291 196 V C 1.275 177.393 176.094 0.040 0.000 1.039 196 V CA -0.318 62.004 62.300 0.037 0.000 1.055 196 V CB 1.043 32.881 31.823 0.026 0.000 0.969 196 V HN 0.172 nan 8.190 nan 0.000 0.482 197 R N 3.813 124.333 120.500 0.034 0.000 2.489 197 R HA 0.094 4.434 4.340 0.000 0.000 0.287 197 R C 0.599 176.916 176.300 0.029 0.000 1.053 197 R CA -0.134 55.986 56.100 0.034 0.000 1.036 197 R CB 0.553 30.872 30.300 0.031 0.000 0.966 197 R HN 0.964 nan 8.270 nan 0.000 0.432 198 E N 2.107 122.324 120.200 0.029 0.000 2.408 198 E HA -0.025 4.325 4.350 0.000 0.000 0.259 198 E C -0.415 176.198 176.600 0.022 0.000 1.110 198 E CA -0.453 55.961 56.400 0.022 0.000 0.929 198 E CB 0.612 30.324 29.700 0.020 0.000 0.971 198 E HN 0.479 nan 8.360 nan 0.000 0.438 199 E N 1.306 121.516 120.200 0.016 0.000 2.414 199 E HA -0.036 4.314 4.350 0.000 0.000 0.263 199 E C -0.448 176.166 176.600 0.022 0.000 1.000 199 E CA -0.205 56.204 56.400 0.015 0.000 0.914 199 E CB 0.655 30.358 29.700 0.005 0.000 0.948 199 E HN 0.282 nan 8.360 nan 0.000 0.444 200 K N 2.869 123.288 120.400 0.032 0.000 2.276 200 K HA -0.079 4.241 4.320 0.000 0.000 0.259 200 K C 0.765 177.380 176.600 0.025 0.000 1.001 200 K CA -0.108 56.211 56.287 0.052 0.000 0.927 200 K CB 0.564 33.123 32.500 0.098 0.000 0.969 200 K HN 0.491 nan 8.250 nan 0.000 0.490 201 Q N 1.322 121.146 119.800 0.039 0.000 2.230 201 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 201 Q C -0.166 175.803 176.000 -0.051 0.000 0.963 201 Q CA 1.536 57.343 55.803 0.007 0.000 0.866 201 Q CB 0.275 29.032 28.738 0.032 0.000 0.931 201 Q HN 0.393 nan 8.270 nan 0.000 0.452 202 K N -1.557 118.781 120.400 -0.104 0.000 2.533 202 K HA 0.448 4.768 4.320 0.000 0.000 0.272 202 K C -1.532 174.773 176.600 -0.492 0.000 0.985 202 K CA -0.604 55.489 56.287 -0.324 0.000 0.876 202 K CB 1.899 34.126 32.500 -0.456 0.000 1.452 202 K HN -0.079 nan 8.250 nan 0.000 0.439 203 S N 1.271 116.660 115.700 -0.518 0.000 2.462 203 S HA 0.375 4.845 4.470 0.000 0.000 0.294 203 S C -0.641 173.558 174.600 -0.668 0.000 1.144 203 S CA -0.442 57.510 58.200 -0.413 0.000 1.088 203 S CB 0.367 63.433 63.200 -0.222 0.000 1.009 203 S HN 0.555 nan 8.310 nan 0.000 0.484 204 Y N 2.539 122.732 120.300 -0.178 0.000 2.571 204 Y HA 0.361 4.911 4.550 0.000 0.000 0.275 204 Y C 0.997 176.580 175.900 -0.528 0.000 1.179 204 Y CA -0.403 57.490 58.100 -0.345 0.000 1.242 204 Y CB 0.063 38.354 38.460 -0.281 0.000 1.126 204 Y HN 0.541 nan 8.280 nan 0.000 0.524 205 K N 1.137 121.393 120.400 -0.240 0.000 2.472 205 K HA 0.069 4.389 4.320 0.000 0.000 0.280 205 K C -0.918 175.549 176.600 -0.222 0.000 1.028 205 K CA 0.089 56.289 56.287 -0.144 0.000 1.045 205 K CB 0.170 32.632 32.500 -0.064 0.000 0.902 205 K HN 0.019 nan 8.250 nan 0.000 0.478 206 F N 5.390 125.366 119.950 0.042 0.000 2.379 206 F HA 0.288 4.815 4.527 0.000 0.000 0.332 206 F C -1.302 174.510 175.800 0.021 0.000 1.096 206 F CA -1.989 56.032 58.000 0.035 0.000 1.105 206 F CB 0.505 39.528 39.000 0.039 0.000 1.189 206 F HN 0.503 nan 8.300 nan 0.000 0.515 207 P HA 0.173 nan 4.420 nan 0.000 0.276 207 P C -0.747 176.624 177.300 0.118 0.000 1.230 207 P CA -0.432 62.739 63.100 0.118 0.000 0.776 207 P CB 0.651 32.404 31.700 0.088 0.000 0.888 208 R N 1.323 121.871 120.500 0.080 0.000 2.585 208 R HA 0.284 4.624 4.340 0.000 0.000 0.275 208 R C 1.370 177.696 176.300 0.043 0.000 1.018 208 R CA 0.964 57.099 56.100 0.059 0.000 1.072 208 R CB -0.417 29.908 30.300 0.042 0.000 0.953 208 R HN 0.892 nan 8.270 nan 0.000 0.419 209 G N 1.432 110.248 108.800 0.027 0.000 2.213 209 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 209 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 209 G C 1.008 175.912 174.900 0.007 0.000 0.991 209 G CA 0.373 45.481 45.100 0.014 0.000 0.629 209 G HN 0.595 nan 8.290 nan 0.000 0.517 210 T N 1.353 115.917 114.554 0.016 0.000 2.737 210 T HA 0.020 4.370 4.350 0.000 0.000 0.269 210 T C 1.396 176.063 174.700 -0.056 0.000 1.040 210 T CA 1.874 63.975 62.100 0.002 0.000 1.142 210 T CB -0.195 68.690 68.868 0.028 0.000 0.861 210 T HN 0.556 nan 8.240 nan 0.000 0.456 211 T N 2.305 116.810 114.554 -0.081 0.000 2.806 211 T HA 0.595 4.945 4.350 0.000 0.000 0.290 211 T C -0.010 174.659 174.700 -0.052 0.000 0.966 211 T CA -0.714 61.330 62.100 -0.093 0.000 1.060 211 T CB 1.281 70.079 68.868 -0.116 0.000 0.927 211 T HN 0.257 nan 8.240 nan 0.000 0.485 212 A N 3.413 126.205 122.820 -0.046 0.000 2.409 212 A HA 0.546 4.866 4.320 0.000 0.000 0.267 212 A C -0.036 177.532 177.584 -0.027 0.000 1.127 212 A CA -0.482 51.538 52.037 -0.029 0.000 0.795 212 A CB 0.060 19.045 19.000 -0.024 0.000 1.061 212 A HN 0.693 nan 8.150 nan 0.000 0.502 213 V N 4.794 124.696 119.914 -0.020 0.000 2.459 213 V HA 0.226 4.346 4.120 0.000 0.000 0.295 213 V C 1.001 177.087 176.094 -0.012 0.000 1.029 213 V CA -0.287 62.003 62.300 -0.017 0.000 0.874 213 V CB 1.395 33.209 31.823 -0.014 0.000 0.985 213 V HN 0.958 nan 8.190 nan 0.000 0.438 214 L N 2.762 123.978 121.223 -0.012 0.000 2.168 214 L HA 0.279 4.619 4.340 0.000 0.000 0.203 214 L C 0.987 177.853 176.870 -0.007 0.000 1.078 214 L CA 1.037 55.871 54.840 -0.009 0.000 0.780 214 L CB 0.172 42.226 42.059 -0.009 0.000 0.939 214 L HN 0.642 nan 8.230 nan 0.000 0.451 215 K N -0.297 120.099 120.400 -0.007 0.000 2.556 215 K HA 0.381 4.701 4.320 0.000 0.000 0.274 215 K C -1.466 175.131 176.600 -0.005 0.000 0.966 215 K CA -0.613 55.671 56.287 -0.005 0.000 0.865 215 K CB 2.547 35.045 32.500 -0.005 0.000 1.444 215 K HN -0.149 nan 8.250 nan 0.000 0.433 216 E N 1.057 121.255 120.200 -0.004 0.000 2.356 216 E HA 0.523 4.873 4.350 0.000 0.000 0.275 216 E C -1.989 174.610 176.600 -0.002 0.000 0.904 216 E CA -0.686 55.712 56.400 -0.003 0.000 0.757 216 E CB 1.944 31.643 29.700 -0.002 0.000 1.232 216 E HN 0.717 nan 8.360 nan 0.000 0.442 217 S N 2.834 118.533 115.700 -0.001 0.000 2.578 217 S HA 0.463 4.933 4.470 0.000 0.000 0.272 217 S C -0.829 173.771 174.600 0.000 0.000 1.145 217 S CA -0.985 57.214 58.200 -0.000 0.000 0.835 217 S CB 0.585 63.785 63.200 -0.001 0.000 1.104 217 S HN 0.422 nan 8.310 nan 0.000 0.458 218 I N 1.940 122.510 120.570 0.001 0.000 2.472 218 I HA 0.366 4.536 4.170 0.000 0.000 0.290 218 I C -0.205 175.913 176.117 0.001 0.000 1.016 218 I CA -0.651 60.650 61.300 0.002 0.000 1.348 218 I CB 1.341 39.342 38.000 0.002 0.000 1.417 218 I HN 0.538 nan 8.210 nan 0.000 0.521 219 V N 5.419 125.334 119.914 0.002 0.000 2.427 219 V HA 0.190 4.310 4.120 0.000 0.000 0.286 219 V C 0.261 176.357 176.094 0.002 0.000 1.034 219 V CA -0.816 61.485 62.300 0.002 0.000 0.893 219 V CB 1.534 33.358 31.823 0.002 0.000 0.982 219 V HN 0.724 nan 8.190 nan 0.000 0.452 220 N N 3.661 122.362 118.700 0.002 0.000 2.411 220 N HA 0.349 5.089 4.740 0.000 0.000 0.259 220 N C 0.302 175.813 175.510 0.002 0.000 1.103 220 N CA 0.023 53.074 53.050 0.002 0.000 0.954 220 N CB 0.888 39.377 38.487 0.002 0.000 1.085 220 N HN 0.618 nan 8.380 nan 0.000 0.485 221 I N 1.205 121.777 120.570 0.003 0.000 3.616 221 I HA 0.156 4.326 4.170 0.000 0.000 0.296 221 I C 0.143 176.261 176.117 0.003 0.000 1.226 221 I CA 0.063 61.365 61.300 0.003 0.000 1.394 221 I CB 0.290 38.292 38.000 0.004 0.000 1.171 221 I HN 0.464 nan 8.210 nan 0.000 0.442 222 C N 2.708 122.010 119.300 0.003 0.000 2.632 222 C HA 0.130 4.590 4.460 0.000 0.000 0.415 222 C C 0.613 175.604 174.990 0.002 0.000 1.332 222 C CA -1.031 57.988 59.018 0.003 0.000 1.874 222 C CB -1.145 26.597 27.740 0.003 0.000 2.596 222 C HN 0.469 nan 8.230 nan 0.000 0.590 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683