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 1utk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM SSTADXSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcGYL EGKDSCQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGAEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 17 V N 4.167 124.096 119.914 0.024 0.000 2.427 17 V HA 0.678 4.798 4.120 0.000 0.000 0.286 17 V C 1.179 177.290 176.094 0.030 0.000 1.034 17 V CA 0.530 62.848 62.300 0.029 0.000 0.893 17 V CB 1.268 33.116 31.823 0.043 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.452 18 G N 3.568 112.380 108.800 0.021 0.000 2.160 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.251 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.251 18 G C 0.500 175.423 174.900 0.039 0.000 1.008 18 G CA 0.331 45.443 45.100 0.020 0.000 0.724 18 G HN 1.279 nan 8.290 nan 0.000 0.514 19 G N -0.650 108.163 108.800 0.022 0.000 2.695 19 G HA2 0.857 4.817 3.960 0.000 0.000 0.213 19 G HA3 0.857 4.817 3.960 0.000 0.000 0.213 19 G C -0.305 174.652 174.900 0.095 0.000 1.406 19 G CA -0.319 44.791 45.100 0.017 0.000 1.049 19 G HN 1.311 nan 8.290 nan 0.000 0.573 20 Y N -2.401 117.892 120.300 -0.011 0.000 2.588 20 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 20 Y C -0.275 175.617 175.900 -0.013 0.000 1.065 20 Y CA -1.572 56.523 58.100 -0.009 0.000 1.038 20 Y CB 1.062 39.519 38.460 -0.005 0.000 1.297 20 Y HN 0.599 nan 8.280 nan 0.000 0.467 21 E N 1.766 122.040 120.200 0.122 0.000 2.417 21 E HA 0.175 4.525 4.350 0.000 0.000 0.261 21 E C -0.709 175.965 176.600 0.125 0.000 1.000 21 E CA -0.336 56.105 56.400 0.067 0.000 0.919 21 E CB 0.366 30.136 29.700 0.117 0.000 0.955 21 E HN 0.756 nan 8.360 nan 0.000 0.455 22 c N 5.100 123.703 118.600 0.005 0.000 2.665 22 c HA 0.036 4.606 4.570 0.000 0.000 0.416 22 c C 0.580 174.725 174.090 0.092 0.000 1.305 22 c CA -0.317 56.041 56.329 0.049 0.000 1.903 22 c CB -0.266 42.226 42.510 -0.031 0.000 2.704 22 c HN 0.685 nan 8.230 nan 0.000 0.629 23 K N 3.091 123.540 120.400 0.081 0.000 2.472 23 K HA 0.082 4.402 4.320 0.000 0.000 0.280 23 K C -2.302 174.205 176.600 -0.156 0.000 1.028 23 K CA -0.460 55.815 56.287 -0.020 0.000 1.045 23 K CB -0.124 32.388 32.500 0.021 0.000 0.902 23 K HN 0.414 nan 8.250 nan 0.000 0.478 24 P HA -0.120 nan 4.420 nan 0.000 0.262 24 P C -0.910 176.187 177.300 -0.338 0.000 1.182 24 P CA 0.425 63.017 63.100 -0.846 0.000 0.761 24 P CB 0.089 31.185 31.700 -1.006 0.000 0.795 25 Y N 0.310 120.638 120.300 0.047 0.000 4.604 25 Y HA -0.276 4.274 4.550 0.000 0.000 0.230 25 Y C 1.662 177.590 175.900 0.046 0.000 1.066 25 Y CA 1.114 59.278 58.100 0.106 0.000 1.990 25 Y CB -3.128 35.455 38.460 0.205 0.000 1.619 25 Y HN 0.438 nan 8.280 nan 0.000 0.649 26 S N -1.378 114.381 115.700 0.099 0.000 2.522 26 S HA -0.019 4.451 4.470 0.000 0.000 0.227 26 S C 0.809 175.450 174.600 0.068 0.000 0.986 26 S CA 0.665 58.914 58.200 0.082 0.000 0.929 26 S CB 0.164 63.402 63.200 0.063 0.000 0.769 26 S HN 0.426 nan 8.310 nan 0.000 0.529 27 Q N 1.425 121.225 119.800 -0.000 0.000 2.815 27 Q HA 0.306 4.646 4.340 0.000 0.000 0.329 27 Q C -2.301 173.502 176.000 -0.329 0.000 1.037 27 Q CA -1.752 53.946 55.803 -0.176 0.000 1.002 27 Q CB 0.997 29.576 28.738 -0.266 0.000 1.274 27 Q HN 0.410 nan 8.270 nan 0.000 0.452 28 P HA -0.123 nan 4.420 nan 0.000 0.242 28 P C 0.767 178.088 177.300 0.035 0.000 1.197 28 P CA 0.927 64.059 63.100 0.054 0.000 0.765 28 P CB 0.058 31.835 31.700 0.127 0.000 0.936 29 H N -1.401 117.738 119.070 0.115 0.000 2.535 29 H HA 0.106 4.662 4.556 -0.000 0.000 0.273 29 H C 0.735 176.134 175.328 0.118 0.000 0.983 29 H CA -0.141 55.971 56.048 0.107 0.000 1.238 29 H CB -0.410 29.402 29.762 0.084 0.000 1.412 29 H HN 0.125 nan 8.280 nan 0.000 0.562 30 Q N 2.764 122.369 119.800 -0.325 0.000 2.289 30 Q HA 0.290 4.630 4.340 0.000 0.000 0.273 30 Q C -0.254 175.836 176.000 0.150 0.000 1.029 30 Q CA -0.287 55.471 55.803 -0.075 0.000 0.896 30 Q CB 0.999 29.612 28.738 -0.209 0.000 1.182 30 Q HN 0.335 nan 8.270 nan 0.000 0.385 31 V N 0.964 121.002 119.914 0.208 0.000 3.046 31 V HA 0.808 4.928 4.120 0.000 0.000 0.316 31 V C -0.592 175.685 176.094 0.306 0.000 1.104 31 V CA -0.766 61.671 62.300 0.228 0.000 1.006 31 V CB 2.001 33.902 31.823 0.130 0.000 1.058 31 V HN 0.732 nan 8.190 nan 0.000 0.440 32 S N 2.436 118.225 115.700 0.149 0.000 2.437 32 S HA 0.684 5.154 4.470 0.000 0.000 0.305 32 S C -0.602 173.927 174.600 -0.118 0.000 1.109 32 S CA -0.735 57.502 58.200 0.061 0.000 1.099 32 S CB 0.347 63.389 63.200 -0.264 0.000 1.004 32 S HN 0.752 nan 8.310 nan 0.000 0.475 33 L N 4.923 125.969 121.223 -0.296 0.000 2.276 33 L HA 0.509 4.849 4.340 0.000 0.000 0.286 33 L C 0.404 176.927 176.870 -0.577 0.000 1.061 33 L CA -0.571 53.970 54.840 -0.497 0.000 0.807 33 L CB 0.918 42.504 42.059 -0.789 0.000 1.177 33 L HN 0.728 nan 8.230 nan 0.000 0.429 38 G N 0.528 109.068 108.800 -0.434 0.000 2.218 38 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 38 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 38 G C -0.199 174.663 174.900 -0.063 0.000 0.994 38 G CA 0.575 45.541 45.100 -0.222 0.000 0.637 38 G HN 1.917 nan 8.290 nan 0.000 0.505 39 Y N -2.561 117.740 120.300 0.002 0.000 2.687 39 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 39 Y C -0.420 175.519 175.900 0.064 0.000 1.189 39 Y CA -1.282 56.830 58.100 0.020 0.000 1.097 39 Y CB 0.028 38.509 38.460 0.035 0.000 1.342 39 Y HN 0.430 nan 8.280 nan 0.000 0.461 40 H N 2.169 121.308 119.070 0.114 0.000 2.848 40 H HA 0.332 4.888 4.556 -0.000 0.000 0.341 40 H C -0.066 175.429 175.328 0.278 0.000 1.060 40 H CA 0.550 56.611 56.048 0.022 0.000 1.444 40 H CB 0.572 30.272 29.762 -0.103 0.000 1.446 40 H HN 0.662 nan 8.280 nan 0.000 0.583 41 F N 0.643 120.250 119.950 -0.572 0.000 2.925 41 F HA 0.428 4.955 4.527 -0.000 0.000 0.359 41 F C -0.634 174.919 175.800 -0.412 0.000 1.038 41 F CA -0.735 57.091 58.000 -0.291 0.000 1.130 41 F CB -0.051 38.962 39.000 0.022 0.000 1.093 41 F HN 0.477 nan 8.300 nan 0.000 0.561 42 c N 0.636 118.517 118.600 -1.199 0.000 3.311 42 c HA 0.777 5.347 4.570 0.000 0.000 0.325 42 c C 0.673 174.565 174.090 -0.330 0.000 1.352 42 c CA -0.503 55.462 56.329 -0.606 0.000 1.308 42 c CB 1.172 43.346 42.510 -0.560 0.000 1.619 42 c HN 0.706 nan 8.230 nan 0.000 0.469 43 G N -0.033 108.760 108.800 -0.012 0.000 2.557 43 G HA2 0.814 4.774 3.960 0.000 0.000 0.302 43 G HA3 0.814 4.774 3.960 0.000 0.000 0.302 43 G C -0.222 174.697 174.900 0.031 0.000 1.311 43 G CA 0.223 45.401 45.100 0.130 0.000 1.030 43 G HN 1.452 nan 8.290 nan 0.000 0.509 44 G N -2.001 106.854 108.800 0.093 0.000 2.495 44 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 44 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 44 G C -1.437 173.550 174.900 0.146 0.000 1.397 44 G CA -0.292 44.861 45.100 0.088 0.000 0.790 44 G HN 0.906 nan 8.290 nan 0.000 0.486 45 S N -0.499 115.296 115.700 0.158 0.000 2.594 45 S HA 0.496 4.966 4.470 0.000 0.000 0.296 45 S C -0.689 174.025 174.600 0.190 0.000 1.124 45 S CA -0.488 57.841 58.200 0.216 0.000 1.011 45 S CB 1.674 64.995 63.200 0.203 0.000 1.016 45 S HN 0.789 nan 8.310 nan 0.000 0.485 46 L N 4.850 126.199 121.223 0.209 0.000 2.410 46 L HA 0.296 4.636 4.340 0.000 0.000 0.273 46 L C 0.846 177.820 176.870 0.174 0.000 1.144 46 L CA 0.526 55.477 54.840 0.185 0.000 0.863 46 L CB 0.818 42.980 42.059 0.172 0.000 1.140 46 L HN 0.624 nan 8.230 nan 0.000 0.463 47 V N 0.575 120.593 119.914 0.172 0.000 3.604 47 V HA 0.491 4.611 4.120 0.000 0.000 0.277 47 V C 0.038 176.218 176.094 0.142 0.000 1.399 47 V CA 0.647 63.030 62.300 0.137 0.000 1.034 47 V CB -0.829 31.064 31.823 0.117 0.000 0.824 47 V HN 0.928 nan 8.190 nan 0.000 0.439 48 N N -0.209 118.600 118.700 0.182 0.000 3.378 48 N HA 0.151 4.891 4.740 0.000 0.000 0.294 48 N C 0.547 176.149 175.510 0.152 0.000 1.544 48 N CA -0.165 52.985 53.050 0.166 0.000 0.872 48 N CB 0.333 38.936 38.487 0.193 0.000 1.670 48 N HN 0.148 nan 8.380 nan 0.000 0.551 49 E N -1.112 119.158 120.200 0.116 0.000 2.409 49 E HA -0.054 4.296 4.350 0.000 0.000 0.198 49 E C -0.157 176.459 176.600 0.027 0.000 1.024 49 E CA 0.905 57.344 56.400 0.066 0.000 0.861 49 E CB -0.320 29.402 29.700 0.038 0.000 0.788 49 E HN 0.462 nan 8.360 nan 0.000 0.521 50 N N -0.738 117.989 118.700 0.046 0.000 2.197 50 N HA 0.107 4.847 4.740 0.000 0.000 0.201 50 N C -1.071 174.268 175.510 -0.285 0.000 1.148 50 N CA 0.213 53.164 53.050 -0.165 0.000 0.883 50 N CB 0.462 38.775 38.487 -0.290 0.000 1.012 50 N HN 0.136 nan 8.380 nan 0.000 0.507 51 W N 0.286 121.616 121.300 0.049 0.000 3.032 51 W HA 0.562 5.222 4.660 0.000 0.000 0.335 51 W C -0.702 175.854 176.519 0.062 0.000 1.154 51 W CA -0.614 56.766 57.345 0.059 0.000 1.204 51 W CB 1.340 30.842 29.460 0.069 0.000 1.416 51 W HN -0.449 nan 8.180 nan 0.000 0.521 52 V N 3.100 123.208 119.914 0.323 0.000 2.604 52 V HA 0.531 4.651 4.120 0.000 0.000 0.305 52 V C -0.550 175.681 176.094 0.228 0.000 1.043 52 V CA -1.102 61.331 62.300 0.222 0.000 0.888 52 V CB 1.691 33.600 31.823 0.143 0.000 0.995 52 V HN 0.305 nan 8.190 nan 0.000 0.429 53 V N 3.668 123.688 119.914 0.177 0.000 2.427 53 V HA 0.720 4.840 4.120 0.000 0.000 0.286 53 V C 0.242 176.402 176.094 0.109 0.000 1.034 53 V CA 0.255 62.644 62.300 0.149 0.000 0.893 53 V CB 1.601 33.498 31.823 0.123 0.000 0.982 53 V HN 0.986 nan 8.190 nan 0.000 0.452 54 S N 2.780 118.533 115.700 0.087 0.000 2.998 54 S HA 0.879 5.349 4.470 0.000 0.000 0.321 54 S C -0.773 173.826 174.600 -0.001 0.000 1.171 54 S CA 0.088 58.309 58.200 0.035 0.000 0.882 54 S CB 1.672 64.879 63.200 0.012 0.000 1.301 54 S HN 1.082 nan 8.310 nan 0.000 0.629 55 A N 0.591 123.374 122.820 -0.062 0.000 2.292 55 A HA 0.759 5.079 4.320 0.000 0.000 0.319 55 A C 1.056 178.556 177.584 -0.140 0.000 1.206 55 A CA 0.099 52.073 52.037 -0.106 0.000 0.835 55 A CB 0.650 19.536 19.000 -0.190 0.000 1.164 55 A HN 1.317 nan 8.150 nan 0.000 0.505 56 A N 1.393 124.126 122.820 -0.145 0.000 1.986 56 A HA -0.202 4.118 4.320 0.000 0.000 0.220 56 A C 1.745 179.110 177.584 -0.366 0.000 1.171 56 A CA 1.923 53.793 52.037 -0.279 0.000 0.640 56 A CB -0.999 17.687 19.000 -0.524 0.000 0.811 56 A HN 1.106 nan 8.150 nan 0.000 0.451 57 H N -2.387 116.498 119.070 -0.309 0.000 2.559 57 H HA 0.014 4.571 4.556 0.000 0.000 0.273 57 H C 1.203 176.546 175.328 0.025 0.000 1.000 57 H CA 1.154 57.106 56.048 -0.160 0.000 1.195 57 H CB -0.550 29.221 29.762 0.015 0.000 1.368 57 H HN 0.403 nan 8.280 nan 0.000 0.592 58 c N 1.189 119.643 118.600 -0.244 0.000 2.697 58 c HA 0.079 4.649 4.570 0.000 0.000 0.267 58 c C 0.733 174.917 174.090 0.157 0.000 1.278 58 c CA -0.705 55.617 56.329 -0.013 0.000 1.708 58 c CB -2.320 40.129 42.510 -0.101 0.000 1.860 58 c HN 0.549 nan 8.230 nan 0.000 0.589 59 Y N 3.418 123.708 120.300 -0.016 0.000 2.810 59 Y HA 0.143 4.693 4.550 -0.000 0.000 0.332 59 Y C 0.416 176.325 175.900 0.015 0.000 1.243 59 Y CA 0.982 59.087 58.100 0.008 0.000 1.537 59 Y CB 0.090 38.529 38.460 -0.036 0.000 1.265 59 Y HN 0.299 nan 8.280 nan 0.000 0.572 60 K N 3.168 123.153 120.400 -0.692 0.000 2.477 60 K HA 0.239 4.559 4.320 0.000 0.000 0.255 60 K C 0.581 176.586 176.600 -0.991 0.000 0.952 60 K CA -0.190 55.666 56.287 -0.718 0.000 0.826 60 K CB 2.007 34.268 32.500 -0.399 0.000 1.331 60 K HN 0.602 nan 8.250 nan 0.000 0.437 61 S N 0.902 116.223 115.700 -0.631 0.000 2.453 61 S HA -0.075 4.395 4.470 0.000 0.000 0.231 61 S C 0.732 175.217 174.600 -0.193 0.000 1.005 61 S CA 0.566 58.559 58.200 -0.344 0.000 0.949 61 S CB 0.048 63.224 63.200 -0.039 0.000 0.774 61 S HN 0.591 nan 8.310 nan 0.000 0.510 62 R N 0.164 120.549 120.500 -0.191 0.000 2.584 62 R HA 0.563 4.903 4.340 0.000 0.000 0.276 62 R C -1.706 174.526 176.300 -0.113 0.000 1.046 62 R CA -0.530 55.499 56.100 -0.118 0.000 0.906 62 R CB 2.199 32.451 30.300 -0.081 0.000 1.215 62 R HN 0.229 nan 8.270 nan 0.000 0.449 63 V N -0.723 119.146 119.914 -0.075 0.000 3.078 63 V HA 0.594 4.714 4.120 0.000 0.000 0.311 63 V C -0.939 175.118 176.094 -0.062 0.000 1.138 63 V CA -0.978 61.297 62.300 -0.042 0.000 1.007 63 V CB 1.936 33.772 31.823 0.022 0.000 1.045 63 V HN 0.878 nan 8.190 nan 0.000 0.432 64 E N 1.249 121.399 120.200 -0.084 0.000 2.146 64 E HA 0.588 4.938 4.350 0.000 0.000 0.282 64 E C -1.241 175.278 176.600 -0.134 0.000 0.989 64 E CA -0.639 55.695 56.400 -0.109 0.000 0.799 64 E CB 1.867 31.475 29.700 -0.152 0.000 1.088 64 E HN 0.709 nan 8.360 nan 0.000 0.397 65 V N 5.807 125.669 119.914 -0.087 0.000 2.432 65 V HA 0.306 4.426 4.120 0.000 0.000 0.275 65 V C 0.165 176.224 176.094 -0.058 0.000 1.043 65 V CA -0.340 61.918 62.300 -0.071 0.000 0.925 65 V CB 1.084 32.894 31.823 -0.021 0.000 0.985 65 V HN 0.648 nan 8.190 nan 0.000 0.466 66 R N 5.203 125.646 120.500 -0.095 0.000 2.288 66 R HA 0.639 4.979 4.340 0.000 0.000 0.326 66 R C -1.219 175.128 176.300 0.079 0.000 0.959 66 R CA -0.566 55.502 56.100 -0.055 0.000 0.834 66 R CB 1.231 31.320 30.300 -0.353 0.000 1.157 66 R HN 0.507 nan 8.270 nan 0.000 0.470 70 E N -0.091 120.329 120.200 0.368 0.000 2.277 70 E HA 0.474 4.824 4.350 0.000 0.000 0.274 70 E C 0.285 177.148 176.600 0.438 0.000 1.022 70 E CA -0.498 56.106 56.400 0.340 0.000 0.853 70 E CB 2.390 32.174 29.700 0.139 0.000 1.086 70 E HN 0.328 nan 8.360 nan 0.000 0.397 71 H N 1.503 120.681 119.070 0.181 0.000 2.143 71 H HA 0.130 4.686 4.556 -0.000 0.000 0.238 71 H C 0.004 175.474 175.328 0.235 0.000 0.914 71 H CA 0.188 56.277 56.048 0.069 0.000 1.154 71 H CB 0.568 30.133 29.762 -0.328 0.000 1.359 71 H HN 0.281 nan 8.280 nan 0.000 0.493 72 N N 1.593 120.320 118.700 0.044 0.000 2.439 72 N HA 0.072 4.812 4.740 0.000 0.000 0.249 72 N C 0.851 176.308 175.510 -0.089 0.000 1.003 72 N CA -0.110 52.924 53.050 -0.026 0.000 0.942 72 N CB 0.546 39.050 38.487 0.028 0.000 1.115 72 N HN 0.608 nan 8.380 nan 0.000 0.505 73 I N 0.499 120.901 120.570 -0.281 0.000 3.291 73 I HA 0.052 4.222 4.170 0.000 0.000 0.279 73 I C 1.127 177.121 176.117 -0.204 0.000 1.294 73 I CA 0.450 61.506 61.300 -0.406 0.000 1.428 73 I CB 0.062 37.559 38.000 -0.838 0.000 1.070 73 I HN 0.120 nan 8.210 nan 0.000 0.478 74 K N 1.230 121.558 120.400 -0.120 0.000 2.356 74 K HA 0.321 4.641 4.320 0.000 0.000 0.195 74 K C 0.356 176.946 176.600 -0.016 0.000 1.037 74 K CA 0.365 56.619 56.287 -0.055 0.000 1.014 74 K CB 0.948 33.425 32.500 -0.038 0.000 0.815 74 K HN 0.210 nan 8.250 nan 0.000 0.507 75 V N 1.832 121.742 119.914 -0.006 0.000 2.555 75 V HA 0.170 4.290 4.120 0.000 0.000 0.302 75 V C -0.177 175.932 176.094 0.025 0.000 1.038 75 V CA -0.723 61.586 62.300 0.015 0.000 0.887 75 V CB 1.967 33.803 31.823 0.023 0.000 0.991 75 V HN 0.014 nan 8.190 nan 0.000 0.434 76 T N 4.027 118.591 114.554 0.017 0.000 2.737 76 T HA 0.201 4.551 4.350 0.000 0.000 0.296 76 T C 0.843 175.539 174.700 -0.005 0.000 0.922 76 T CA 0.015 62.116 62.100 0.001 0.000 1.079 76 T CB 0.624 69.477 68.868 -0.025 0.000 0.892 76 T HN 0.799 nan 8.240 nan 0.000 0.514 77 E N 1.652 121.850 120.200 -0.004 0.000 2.389 77 E HA 0.275 4.625 4.350 0.000 0.000 0.199 77 E C 1.698 178.256 176.600 -0.071 0.000 0.978 77 E CA 0.184 56.584 56.400 -0.000 0.000 0.912 77 E CB 0.460 30.204 29.700 0.073 0.000 0.907 77 E HN 0.907 nan 8.360 nan 0.000 0.494 78 G N 1.096 109.830 108.800 -0.111 0.000 2.195 78 G HA2 -0.309 3.651 3.960 0.000 0.000 0.224 78 G HA3 -0.309 3.651 3.960 0.000 0.000 0.224 78 G C 1.131 175.887 174.900 -0.240 0.000 0.990 78 G CA 0.579 45.589 45.100 -0.150 0.000 0.639 78 G HN 0.346 nan 8.290 nan 0.000 0.514 79 S N -0.311 115.182 115.700 -0.345 0.000 2.535 79 S HA 0.418 4.888 4.470 0.000 0.000 0.214 79 S C 0.530 175.010 174.600 -0.200 0.000 0.980 79 S CA 0.585 58.458 58.200 -0.545 0.000 0.907 79 S CB 0.589 63.131 63.200 -1.098 0.000 0.790 79 S HN 0.539 nan 8.310 nan 0.000 0.510 80 E N 1.809 121.940 120.200 -0.116 0.000 2.373 80 E HA 0.438 4.788 4.350 0.000 0.000 0.263 80 E C -0.406 176.154 176.600 -0.068 0.000 1.073 80 E CA -0.010 56.376 56.400 -0.023 0.000 0.894 80 E CB 0.470 30.158 29.700 -0.021 0.000 1.008 80 E HN 0.385 nan 8.360 nan 0.000 0.420 81 Q N 1.473 121.308 119.800 0.058 0.000 2.321 81 Q HA 0.421 4.761 4.340 0.000 0.000 0.270 81 Q C -1.265 174.912 176.000 0.294 0.000 1.032 81 Q CA -0.692 55.147 55.803 0.060 0.000 0.784 81 Q CB 1.422 30.198 28.738 0.063 0.000 1.264 81 Q HN 0.359 nan 8.270 nan 0.000 0.448 82 F N 3.201 123.135 119.950 -0.026 0.000 2.426 82 F HA 0.559 5.086 4.527 0.000 0.000 0.348 82 F C -0.096 175.682 175.800 -0.036 0.000 1.124 82 F CA -1.277 56.703 58.000 -0.034 0.000 1.008 82 F CB 0.783 39.758 39.000 -0.041 0.000 1.139 82 F HN 0.345 nan 8.300 nan 0.000 0.452 83 I N 1.885 122.533 120.570 0.129 0.000 2.499 83 I HA 0.251 4.421 4.170 0.000 0.000 0.288 83 I C -0.020 176.098 176.117 0.002 0.000 1.048 83 I CA -0.603 60.725 61.300 0.046 0.000 1.062 83 I CB 2.197 40.207 38.000 0.017 0.000 1.238 83 I HN 0.312 nan 8.210 nan 0.000 0.426 84 S N 3.381 119.074 115.700 -0.012 0.000 2.564 84 S HA 0.196 4.666 4.470 0.000 0.000 0.278 84 S C 0.356 174.924 174.600 -0.054 0.000 1.333 84 S CA -0.565 57.614 58.200 -0.035 0.000 1.048 84 S CB 0.868 64.049 63.200 -0.032 0.000 0.900 84 S HN 0.749 nan 8.310 nan 0.000 0.505 85 S N 2.276 117.941 115.700 -0.059 0.000 2.579 85 S HA 0.158 4.628 4.470 0.000 0.000 0.275 85 S C 1.094 175.650 174.600 -0.074 0.000 1.345 85 S CA -0.165 57.992 58.200 -0.071 0.000 1.031 85 S CB 0.963 64.131 63.200 -0.054 0.000 0.892 85 S HN 0.758 nan 8.310 nan 0.000 0.529 86 S N 1.322 116.962 115.700 -0.099 0.000 2.539 86 S HA 0.323 4.793 4.470 0.000 0.000 0.226 86 S C 0.420 174.991 174.600 -0.048 0.000 1.054 86 S CA -0.636 57.517 58.200 -0.080 0.000 0.910 86 S CB -0.085 63.051 63.200 -0.106 0.000 0.818 86 S HN 0.762 nan 8.310 nan 0.000 0.490 87 R N 0.417 120.886 120.500 -0.052 0.000 2.673 87 R HA 0.710 5.050 4.340 0.000 0.000 0.281 87 R C -2.026 174.328 176.300 0.089 0.000 0.991 87 R CA -0.604 55.517 56.100 0.035 0.000 0.896 87 R CB 2.530 32.871 30.300 0.069 0.000 1.201 87 R HN 0.073 nan 8.270 nan 0.000 0.457 88 V N 4.537 124.548 119.914 0.162 0.000 2.443 88 V HA 0.471 4.591 4.120 0.000 0.000 0.293 88 V C -0.432 175.875 176.094 0.354 0.000 1.021 88 V CA -0.588 61.849 62.300 0.229 0.000 0.848 88 V CB 1.774 33.674 31.823 0.128 0.000 0.998 88 V HN 0.623 nan 8.190 nan 0.000 0.424 89 I N 4.970 125.754 120.570 0.357 0.000 2.437 89 I HA 0.474 4.644 4.170 0.000 0.000 0.279 89 I C 0.462 176.811 176.117 0.386 0.000 1.028 89 I CA -0.519 60.993 61.300 0.352 0.000 1.142 89 I CB 1.218 39.422 38.000 0.340 0.000 1.266 89 I HN 0.453 nan 8.210 nan 0.000 0.461 90 R N 3.472 124.116 120.500 0.240 0.000 2.643 90 R HA 0.130 4.470 4.340 0.000 0.000 0.270 90 R C 0.384 176.778 176.300 0.157 0.000 1.061 90 R CA -0.497 55.686 56.100 0.138 0.000 1.107 90 R CB 0.505 30.760 30.300 -0.076 0.000 0.999 90 R HN 0.523 nan 8.270 nan 0.000 0.460 91 H N 5.178 124.171 119.070 -0.127 0.000 3.034 91 H HA -0.015 4.541 4.556 0.000 0.000 0.324 91 H C -1.418 173.824 175.328 -0.143 0.000 1.015 91 H CA -0.999 54.767 56.048 -0.470 0.000 1.429 91 H CB 1.195 30.601 29.762 -0.594 0.000 1.429 91 H HN 0.399 nan 8.280 nan 0.000 0.585 92 P HA -0.120 nan 4.420 nan 0.000 0.221 92 P C -0.100 177.219 177.300 0.032 0.000 1.145 92 P CA 1.360 64.380 63.100 -0.132 0.000 0.795 92 P CB 0.306 31.900 31.700 -0.176 0.000 0.775 93 N N -1.959 116.892 118.700 0.252 0.000 2.275 93 N HA 0.048 4.788 4.740 0.000 0.000 0.236 93 N C -0.080 175.539 175.510 0.181 0.000 1.154 93 N CA -0.562 52.612 53.050 0.207 0.000 0.866 93 N CB -0.377 38.226 38.487 0.193 0.000 1.093 93 N HN 0.068 nan 8.380 nan 0.000 0.515 94 Y N 2.071 122.437 120.300 0.111 0.000 2.811 94 Y HA 0.074 4.624 4.550 0.000 0.000 0.334 94 Y C 0.125 176.041 175.900 0.027 0.000 1.247 94 Y CA 0.019 58.148 58.100 0.050 0.000 1.526 94 Y CB 0.453 38.936 38.460 0.037 0.000 1.284 94 Y HN -0.087 nan 8.280 nan 0.000 0.586 95 S N 3.568 118.716 115.700 -0.919 0.000 2.614 95 S HA 0.316 4.786 4.470 0.000 0.000 0.288 95 S C 0.230 174.338 174.600 -0.819 0.000 1.137 95 S CA -0.221 57.581 58.200 -0.663 0.000 0.992 95 S CB 0.738 63.769 63.200 -0.282 0.000 1.026 95 S HN 0.851 nan 8.310 nan 0.000 0.486 96 S N 4.007 119.393 115.700 -0.522 0.000 2.603 96 S HA -0.024 4.446 4.470 0.000 0.000 0.220 96 S C 1.297 175.774 174.600 -0.203 0.000 0.967 96 S CA 0.100 58.115 58.200 -0.308 0.000 0.920 96 S CB -0.630 62.522 63.200 -0.081 0.000 0.773 96 S HN 0.840 nan 8.310 nan 0.000 0.529 97 Y N 3.749 123.890 120.300 -0.265 0.000 2.224 97 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 97 Y C 1.674 177.413 175.900 -0.269 0.000 1.146 97 Y CA 2.005 59.979 58.100 -0.210 0.000 1.182 97 Y CB -0.217 38.147 38.460 -0.160 0.000 0.983 97 Y HN 0.608 nan 8.280 nan 0.000 0.524 98 N N -1.227 117.372 118.700 -0.169 0.000 2.143 98 N HA 0.122 4.862 4.740 0.000 0.000 0.222 98 N C -0.369 174.850 175.510 -0.484 0.000 1.264 98 N CA 0.392 53.268 53.050 -0.290 0.000 0.897 98 N CB 0.842 39.302 38.487 -0.045 0.000 1.092 98 N HN 0.034 nan 8.380 nan 0.000 0.516 99 I N 1.482 121.806 120.570 -0.411 0.000 6.521 99 I HA -0.220 3.950 4.170 0.000 0.000 0.126 99 I C -0.513 175.558 176.117 -0.077 0.000 1.822 99 I CA 0.572 61.711 61.300 -0.269 0.000 2.063 99 I CB -2.820 34.952 38.000 -0.380 0.000 3.493 99 I HN 0.354 nan 8.210 nan 0.000 0.177 100 D N 2.448 122.754 120.400 -0.157 0.000 2.283 100 D HA 0.298 4.938 4.640 0.000 0.000 0.248 100 D C 0.984 177.318 176.300 0.056 0.000 1.072 100 D CA 0.230 54.222 54.000 -0.012 0.000 0.929 100 D CB 0.573 41.345 40.800 -0.047 0.000 1.182 100 D HN 0.276 nan 8.370 nan 0.000 0.433 101 N N 2.201 120.989 118.700 0.147 0.000 2.738 101 N HA -0.222 4.518 4.740 0.000 0.000 0.249 101 N C -0.996 174.623 175.510 0.182 0.000 1.047 101 N CA 0.427 53.574 53.050 0.162 0.000 0.707 101 N CB -0.922 37.529 38.487 -0.061 0.000 0.937 101 N HN 0.482 nan 8.380 nan 0.000 0.545 102 D N 1.174 121.691 120.400 0.196 0.000 2.713 102 D HA 0.405 5.045 4.640 0.000 0.000 0.229 102 D C 0.108 176.383 176.300 -0.042 0.000 1.136 102 D CA 0.004 54.132 54.000 0.214 0.000 1.010 102 D CB -0.239 40.753 40.800 0.321 0.000 1.084 102 D HN 0.510 nan 8.370 nan 0.000 0.495 103 I N 0.872 121.343 120.570 -0.166 0.000 2.969 103 I HA 0.533 4.703 4.170 0.000 0.000 0.307 103 I C -1.523 174.564 176.117 -0.050 0.000 1.149 103 I CA -1.019 60.148 61.300 -0.222 0.000 1.008 103 I CB 1.961 39.592 38.000 -0.616 0.000 1.232 103 I HN 0.095 nan 8.210 nan 0.000 0.435 104 M N 6.298 125.951 119.600 0.089 0.000 2.465 104 M HA 0.497 4.977 4.480 0.000 0.000 0.284 104 M C -2.382 174.106 176.300 0.313 0.000 1.212 104 M CA -0.589 54.856 55.300 0.242 0.000 0.910 104 M CB 2.147 34.843 32.600 0.160 0.000 1.725 104 M HN 0.505 nan 8.290 nan 0.000 0.477 105 L N 4.361 125.824 121.223 0.400 0.000 2.317 105 L HA 0.642 4.982 4.340 0.000 0.000 0.281 105 L C -1.201 175.908 176.870 0.399 0.000 1.024 105 L CA -0.720 54.338 54.840 0.363 0.000 0.810 105 L CB 2.033 44.228 42.059 0.228 0.000 1.240 105 L HN 0.680 nan 8.230 nan 0.000 0.427 106 I N 3.543 124.339 120.570 0.376 0.000 2.389 106 I HA 0.311 4.481 4.170 0.000 0.000 0.288 106 I C -0.235 175.937 176.117 0.091 0.000 0.999 106 I CA -0.562 60.866 61.300 0.213 0.000 1.129 106 I CB 1.804 39.870 38.000 0.110 0.000 1.288 106 I HN 0.468 nan 8.210 nan 0.000 0.444 107 K N 6.851 127.115 120.400 -0.227 0.000 2.234 107 K HA 0.524 4.844 4.320 0.000 0.000 0.282 107 K C -0.817 175.534 176.600 -0.414 0.000 1.039 107 K CA -0.544 55.264 56.287 -0.799 0.000 0.928 107 K CB 0.922 32.738 32.500 -1.139 0.000 1.039 107 K HN 0.554 nan 8.250 nan 0.000 0.470 108 L N 3.522 124.501 121.223 -0.407 0.000 2.349 108 L HA 0.065 4.405 4.340 0.000 0.000 0.275 108 L C 1.610 178.346 176.870 -0.224 0.000 1.115 108 L CA -0.276 54.427 54.840 -0.229 0.000 0.820 108 L CB 1.472 43.433 42.059 -0.163 0.000 1.135 108 L HN 0.866 nan 8.230 nan 0.000 0.445 109 S N 1.512 117.124 115.700 -0.147 0.000 2.474 109 S HA -0.049 4.421 4.470 0.000 0.000 0.235 109 S C 0.362 174.890 174.600 -0.120 0.000 0.997 109 S CA 0.389 58.512 58.200 -0.127 0.000 0.949 109 S CB -0.195 62.955 63.200 -0.083 0.000 0.766 109 S HN 0.708 nan 8.310 nan 0.000 0.517 110 K N 0.718 121.052 120.400 -0.110 0.000 2.508 110 K HA 0.613 4.933 4.320 0.000 0.000 0.260 110 K C -3.500 173.040 176.600 -0.099 0.000 0.949 110 K CA -2.699 53.529 56.287 -0.098 0.000 0.834 110 K CB 1.012 33.474 32.500 -0.064 0.000 1.365 110 K HN -0.146 nan 8.250 nan 0.000 0.437 111 P HA 0.006 nan 4.420 nan 0.000 0.268 111 P C -0.725 176.552 177.300 -0.037 0.000 1.205 111 P CA -0.246 62.808 63.100 -0.076 0.000 0.771 111 P CB 0.557 32.219 31.700 -0.064 0.000 0.858 112 A N 2.899 125.709 122.820 -0.016 0.000 2.407 112 A HA 0.330 4.650 4.320 0.000 0.000 0.248 112 A C 0.280 177.873 177.584 0.015 0.000 1.082 112 A CA 0.167 52.211 52.037 0.012 0.000 0.785 112 A CB -0.454 18.569 19.000 0.037 0.000 1.020 112 A HN 0.497 nan 8.150 nan 0.000 0.489 113 T N 3.449 118.014 114.554 0.019 0.000 2.729 113 T HA 0.417 4.767 4.350 0.000 0.000 0.296 113 T C 0.073 174.792 174.700 0.032 0.000 0.928 113 T CA 0.053 62.164 62.100 0.019 0.000 1.045 113 T CB -0.103 68.773 68.868 0.013 0.000 0.902 113 T HN 0.405 nan 8.240 nan 0.000 0.500 114 L N 5.385 126.624 121.223 0.027 0.000 2.331 114 L HA 0.494 4.834 4.340 0.000 0.000 0.278 114 L C 0.574 177.452 176.870 0.013 0.000 1.106 114 L CA -0.532 54.327 54.840 0.031 0.000 0.824 114 L CB 0.251 42.329 42.059 0.032 0.000 1.142 114 L HN 0.769 nan 8.230 nan 0.000 0.443 115 N N -0.221 118.481 118.700 0.003 0.000 3.575 115 N HA 0.104 4.844 4.740 0.000 0.000 0.343 115 N C 0.313 175.751 175.510 -0.120 0.000 1.574 115 N CA -0.489 52.538 53.050 -0.038 0.000 0.832 115 N CB 0.194 38.678 38.487 -0.005 0.000 2.151 115 N HN 0.172 nan 8.380 nan 0.000 0.552 116 T N -0.534 113.852 114.554 -0.279 0.000 2.803 116 T HA -0.070 4.280 4.350 0.000 0.000 0.269 116 T C 0.560 174.920 174.700 -0.567 0.000 1.052 116 T CA 1.813 63.592 62.100 -0.534 0.000 1.136 116 T CB -0.484 67.806 68.868 -0.963 0.000 0.864 116 T HN 0.477 nan 8.240 nan 0.000 0.467 117 Y N -0.342 119.877 120.300 -0.135 0.000 2.458 117 Y HA 0.430 4.980 4.550 -0.000 0.000 0.254 117 Y C 0.424 176.329 175.900 0.007 0.000 1.120 117 Y CA -0.552 57.448 58.100 -0.167 0.000 1.282 117 Y CB 0.722 38.970 38.460 -0.353 0.000 1.109 117 Y HN -0.094 nan 8.280 nan 0.000 0.526 118 V N 1.802 121.790 119.914 0.123 0.000 2.419 118 V HA 0.412 4.532 4.120 0.000 0.000 0.287 118 V C -0.916 175.233 176.094 0.091 0.000 1.017 118 V CA -0.826 61.548 62.300 0.124 0.000 0.844 118 V CB 1.394 33.287 31.823 0.117 0.000 1.011 118 V HN 0.084 nan 8.190 nan 0.000 0.429 119 Q N 6.046 125.913 119.800 0.111 0.000 2.309 119 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 119 Q C -2.887 173.203 176.000 0.149 0.000 1.040 119 Q CA -1.819 54.047 55.803 0.106 0.000 0.834 119 Q CB 3.757 32.548 28.738 0.089 0.000 1.345 119 Q HN 0.417 nan 8.270 nan 0.000 0.414 120 P HA 0.106 nan 4.420 nan 0.000 0.274 120 P C -0.829 176.539 177.300 0.114 0.000 1.231 120 P CA -0.322 62.861 63.100 0.137 0.000 0.790 120 P CB 1.179 32.944 31.700 0.109 0.000 0.951 121 V N 1.671 121.633 119.914 0.079 0.000 2.612 121 V HA 0.606 4.726 4.120 0.000 0.000 0.301 121 V C 0.004 176.088 176.094 -0.016 0.000 1.046 121 V CA -0.852 61.424 62.300 -0.041 0.000 0.946 121 V CB 1.186 32.822 31.823 -0.312 0.000 1.003 121 V HN 0.788 nan 8.190 nan 0.000 0.459 122 A N 6.383 129.189 122.820 -0.022 0.000 2.407 122 A HA 0.562 4.882 4.320 0.000 0.000 0.248 122 A C -0.124 177.457 177.584 -0.005 0.000 1.082 122 A CA -0.327 51.708 52.037 -0.003 0.000 0.785 122 A CB 0.060 19.058 19.000 -0.003 0.000 1.020 122 A HN 0.907 nan 8.150 nan 0.000 0.489 123 L N 2.252 123.483 121.223 0.014 0.000 2.453 123 L HA 0.291 4.631 4.340 0.000 0.000 0.261 123 L C -1.926 174.957 176.870 0.021 0.000 1.179 123 L CA -1.804 53.051 54.840 0.027 0.000 0.813 123 L CB 0.584 42.666 42.059 0.039 0.000 1.110 123 L HN 0.452 nan 8.230 nan 0.000 0.466 124 P HA 0.071 nan 4.420 nan 0.000 0.268 124 P C -0.530 176.779 177.300 0.015 0.000 1.205 124 P CA -0.266 62.845 63.100 0.018 0.000 0.771 124 P CB 0.573 32.291 31.700 0.029 0.000 0.858 128 c N 2.842 121.421 118.600 -0.036 0.000 2.303 128 c HA 0.837 5.407 4.570 0.000 0.000 0.341 128 c C 1.352 175.382 174.090 -0.100 0.000 1.244 128 c CA 0.091 56.383 56.329 -0.062 0.000 1.765 128 c CB -0.635 41.844 42.510 -0.051 0.000 2.379 128 c HN 1.063 nan 8.230 nan 0.000 0.530 129 A N 7.271 130.001 122.820 -0.150 0.000 2.511 129 A HA 0.480 4.800 4.320 0.000 0.000 0.242 129 A C -1.301 176.182 177.584 -0.169 0.000 1.069 129 A CA -0.412 51.529 52.037 -0.160 0.000 0.763 129 A CB -0.187 18.695 19.000 -0.198 0.000 1.001 129 A HN 0.773 nan 8.150 nan 0.000 0.498 133 G N 0.871 109.642 108.800 -0.050 0.000 2.199 133 G HA2 -0.108 3.852 3.960 0.000 0.000 0.254 133 G HA3 -0.108 3.852 3.960 0.000 0.000 0.254 133 G C 0.516 175.385 174.900 -0.050 0.000 0.982 133 G CA 0.667 45.741 45.100 -0.045 0.000 0.632 133 G HN 1.774 nan 8.290 nan 0.000 0.529 134 T N 1.644 116.157 114.554 -0.068 0.000 2.908 134 T HA 0.373 4.723 4.350 0.000 0.000 0.301 134 T C 0.527 175.189 174.700 -0.063 0.000 1.019 134 T CA 0.773 62.832 62.100 -0.068 0.000 1.152 134 T CB 1.023 69.833 68.868 -0.097 0.000 0.966 134 T HN 0.430 nan 8.240 nan 0.000 0.540 135 M N 4.355 123.932 119.600 -0.038 0.000 2.180 135 M HA 0.395 4.875 4.480 0.000 0.000 0.358 135 M C -0.885 175.402 176.300 -0.022 0.000 1.233 135 M CA -0.189 55.097 55.300 -0.022 0.000 1.114 135 M CB -0.225 32.380 32.600 0.008 0.000 1.594 135 M HN 0.722 nan 8.290 nan 0.000 0.467 136 c N 1.588 120.174 118.600 -0.023 0.000 2.973 136 c HA 0.852 5.422 4.570 0.000 0.000 0.329 136 c C -0.244 173.848 174.090 0.002 0.000 1.327 136 c CA -0.733 55.582 56.329 -0.024 0.000 1.632 136 c CB 2.481 44.958 42.510 -0.055 0.000 2.098 136 c HN 0.823 nan 8.230 nan 0.000 0.469 137 T N 0.929 115.485 114.554 0.004 0.000 2.807 137 T HA 0.592 4.942 4.350 0.000 0.000 0.279 137 T C -0.839 173.852 174.700 -0.016 0.000 0.993 137 T CA -0.243 61.868 62.100 0.018 0.000 0.970 137 T CB 1.546 70.443 68.868 0.048 0.000 0.950 137 T HN 0.602 nan 8.240 nan 0.000 0.441 138 V N 3.235 123.128 119.914 -0.035 0.000 2.715 138 V HA 0.921 5.041 4.120 0.000 0.000 0.310 138 V C -0.771 175.280 176.094 -0.072 0.000 1.054 138 V CA -0.359 61.916 62.300 -0.041 0.000 0.928 138 V CB 2.043 33.843 31.823 -0.039 0.000 1.007 138 V HN 1.107 nan 8.190 nan 0.000 0.437 139 S N 3.430 119.081 115.700 -0.081 0.000 2.588 139 S HA 1.032 5.502 4.470 0.000 0.000 0.275 139 S C -0.394 174.070 174.600 -0.227 0.000 1.130 139 S CA -0.165 57.918 58.200 -0.196 0.000 0.855 139 S CB 1.752 64.808 63.200 -0.239 0.000 1.116 139 S HN 1.977 nan 8.310 nan 0.000 0.472 140 G N -0.341 108.228 108.800 -0.387 0.000 2.328 140 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 140 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 140 G C -1.463 173.150 174.900 -0.477 0.000 1.413 140 G CA -0.796 44.070 45.100 -0.391 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.546 141 W N 1.262 122.478 121.300 -0.140 0.000 3.067 141 W HA 0.407 5.067 4.660 0.000 0.000 0.417 141 W C 1.014 177.475 176.519 -0.097 0.000 1.029 141 W CA -0.154 57.056 57.345 -0.225 0.000 1.992 141 W CB 0.793 29.934 29.460 -0.532 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.055 109.947 108.800 0.154 0.000 2.588 142 G HA2 -0.059 3.901 3.960 0.000 0.000 0.278 142 G HA3 -0.059 3.901 3.960 0.000 0.000 0.278 142 G C 0.136 175.095 174.900 0.099 0.000 1.307 142 G CA -0.466 44.731 45.100 0.162 0.000 1.016 142 G HN -0.068 nan 8.290 nan 0.000 0.503 143 N N -0.639 118.117 118.700 0.094 0.000 2.356 143 N HA -0.037 4.703 4.740 0.000 0.000 0.252 143 N C 1.467 177.005 175.510 0.047 0.000 1.241 143 N CA 0.876 53.967 53.050 0.067 0.000 0.861 143 N CB 1.028 39.555 38.487 0.065 0.000 1.075 143 N HN 0.509 nan 8.380 nan 0.000 0.461 144 T N 0.354 114.929 114.554 0.035 0.000 3.001 144 T HA 0.137 4.487 4.350 0.000 0.000 0.251 144 T C 1.071 175.786 174.700 0.025 0.000 1.040 144 T CA -0.160 61.954 62.100 0.022 0.000 0.985 144 T CB -0.269 68.607 68.868 0.013 0.000 1.011 144 T HN 0.634 nan 8.240 nan 0.000 0.509 145 M N 1.786 121.403 119.600 0.029 0.000 2.169 145 M HA -0.165 4.315 4.480 0.000 0.000 0.196 145 M C 0.024 176.337 176.300 0.022 0.000 0.355 145 M CA 0.421 55.737 55.300 0.027 0.000 0.396 145 M CB -1.829 30.789 32.600 0.031 0.000 1.125 145 M HN 0.475 nan 8.290 nan 0.000 0.939 146 S N -0.870 114.842 115.700 0.020 0.000 2.540 146 S HA 0.592 5.062 4.470 0.000 0.000 0.275 146 S C 0.726 175.336 174.600 0.017 0.000 1.123 146 S CA -0.135 58.075 58.200 0.017 0.000 0.907 146 S CB 1.747 64.957 63.200 0.017 0.000 1.081 146 S HN 0.415 nan 8.310 nan 0.000 0.476 147 S N 2.008 117.717 115.700 0.015 0.000 2.603 147 S HA 0.050 4.520 4.470 0.000 0.000 0.220 147 S C 1.157 175.765 174.600 0.015 0.000 0.967 147 S CA 0.842 59.051 58.200 0.014 0.000 0.920 147 S CB -0.430 62.778 63.200 0.012 0.000 0.773 147 S HN 0.921 nan 8.310 nan 0.000 0.529 148 T N -2.420 112.144 114.554 0.016 0.000 2.969 148 T HA 0.602 4.952 4.350 0.000 0.000 0.258 148 T C 0.522 175.235 174.700 0.021 0.000 0.962 148 T CA 0.239 62.350 62.100 0.018 0.000 0.903 148 T CB 0.045 68.924 68.868 0.018 0.000 1.177 148 T HN 0.456 nan 8.240 nan 0.000 0.511 149 A N 1.459 124.291 122.820 0.020 0.000 2.316 149 A HA 0.661 4.981 4.320 0.000 0.000 0.284 149 A C -0.251 177.342 177.584 0.015 0.000 1.115 149 A CA -0.401 51.647 52.037 0.017 0.000 0.812 149 A CB 0.545 19.552 19.000 0.011 0.000 1.064 149 A HN 0.346 nan 8.150 nan 0.000 0.489 153 N N 2.061 120.812 118.700 0.084 0.000 2.409 153 N HA 0.143 4.883 4.740 0.000 0.000 0.179 153 N C -0.116 175.473 175.510 0.132 0.000 1.032 153 N CA 0.717 53.807 53.050 0.067 0.000 0.898 153 N CB -0.029 38.456 38.487 -0.002 0.000 0.971 153 N HN 0.651 nan 8.380 nan 0.000 0.441 154 K N 0.941 121.374 120.400 0.054 0.000 2.213 154 K HA 0.231 4.551 4.320 0.000 0.000 0.270 154 K C -0.509 175.918 176.600 -0.288 0.000 1.002 154 K CA -0.901 55.286 56.287 -0.167 0.000 0.868 154 K CB 2.049 34.465 32.500 -0.141 0.000 1.093 154 K HN -0.126 nan 8.250 nan 0.000 0.454 155 L N 3.410 124.294 121.223 -0.565 0.000 2.601 155 L HA -0.094 4.246 4.340 0.000 0.000 0.277 155 L C -0.318 176.262 176.870 -0.484 0.000 1.219 155 L CA 1.068 55.391 54.840 -0.862 0.000 0.915 155 L CB 0.167 41.737 42.059 -0.816 0.000 1.160 155 L HN 0.488 nan 8.230 nan 0.000 0.494 156 Q N 4.286 123.787 119.800 -0.498 0.000 2.235 156 Q HA 0.429 4.769 4.340 0.000 0.000 0.256 156 Q C -0.913 174.839 176.000 -0.413 0.000 0.951 156 Q CA -0.383 55.204 55.803 -0.359 0.000 0.890 156 Q CB 1.949 30.533 28.738 -0.257 0.000 1.279 156 Q HN 0.709 nan 8.270 nan 0.000 0.444 157 c N 1.886 120.145 118.600 -0.568 0.000 2.707 157 c HA 0.820 5.390 4.570 0.000 0.000 0.313 157 c C -0.844 172.805 174.090 -0.736 0.000 1.209 157 c CA -0.600 55.343 56.329 -0.643 0.000 1.635 157 c CB 1.628 43.685 42.510 -0.755 0.000 2.206 157 c HN 0.793 nan 8.230 nan 0.000 0.485 158 L N 3.423 124.461 121.223 -0.309 0.000 2.513 158 L HA 0.510 4.850 4.340 0.000 0.000 0.261 158 L C -1.346 175.578 176.870 0.091 0.000 0.945 158 L CA -0.079 54.730 54.840 -0.051 0.000 0.848 158 L CB 1.584 43.643 42.059 -0.000 0.000 1.334 158 L HN 0.631 nan 8.230 nan 0.000 0.407 159 N N 5.603 124.434 118.700 0.218 0.000 2.419 159 N HA 0.581 5.321 4.740 0.000 0.000 0.264 159 N C -0.960 174.677 175.510 0.213 0.000 1.031 159 N CA -0.053 53.108 53.050 0.185 0.000 0.951 159 N CB 1.446 40.050 38.487 0.194 0.000 1.101 159 N HN 0.690 nan 8.380 nan 0.000 0.488 160 I N -0.517 120.105 120.570 0.087 0.000 2.533 160 I HA 0.634 4.804 4.170 0.000 0.000 0.290 160 I C -2.850 173.193 176.117 -0.125 0.000 1.056 160 I CA -2.435 58.839 61.300 -0.043 0.000 1.057 160 I CB 2.941 40.908 38.000 -0.054 0.000 1.240 160 I HN 0.159 nan 8.210 nan 0.000 0.423 161 P HA 0.416 nan 4.420 nan 0.000 0.284 161 P C -0.476 176.750 177.300 -0.123 0.000 1.258 161 P CA -0.409 62.594 63.100 -0.161 0.000 0.824 161 P CB 1.796 33.388 31.700 -0.180 0.000 1.038 162 I N 2.554 123.078 120.570 -0.076 0.000 2.533 162 I HA 0.088 4.258 4.170 0.000 0.000 0.284 162 I C 0.932 177.039 176.117 -0.015 0.000 1.109 162 I CA -0.186 61.101 61.300 -0.022 0.000 1.412 162 I CB -0.031 37.887 38.000 -0.137 0.000 1.396 162 I HN 0.125 nan 8.210 nan 0.000 0.543 163 L N 5.442 126.688 121.223 0.038 0.000 2.439 163 L HA 0.292 4.632 4.340 0.000 0.000 0.259 163 L C 0.842 177.739 176.870 0.046 0.000 1.129 163 L CA -0.560 54.290 54.840 0.017 0.000 0.803 163 L CB 1.088 43.153 42.059 0.010 0.000 1.161 163 L HN 0.685 nan 8.230 nan 0.000 0.462 164 S N -0.323 115.393 115.700 0.027 0.000 2.584 164 S HA -0.036 4.434 4.470 0.000 0.000 0.270 164 S C 0.802 175.453 174.600 0.085 0.000 1.346 164 S CA -0.308 57.926 58.200 0.057 0.000 1.018 164 S CB 0.429 63.652 63.200 0.039 0.000 0.899 164 S HN 0.591 nan 8.310 nan 0.000 0.542 165 Y N 2.360 122.682 120.300 0.036 0.000 2.165 165 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 165 Y C 2.753 178.676 175.900 0.039 0.000 1.155 165 Y CA 2.202 60.332 58.100 0.050 0.000 1.164 165 Y CB -0.997 37.490 38.460 0.045 0.000 0.978 165 Y HN 0.809 nan 8.280 nan 0.000 0.513 166 S N -0.240 115.426 115.700 -0.057 0.000 2.370 166 S HA -0.213 4.257 4.470 0.000 0.000 0.226 166 S C 1.815 176.302 174.600 -0.189 0.000 1.033 166 S CA 1.879 59.983 58.200 -0.160 0.000 1.011 166 S CB -0.602 62.594 63.200 -0.006 0.000 0.852 166 S HN 0.635 nan 8.310 nan 0.000 0.457 167 D N 0.375 120.706 120.400 -0.114 0.000 2.144 167 D HA -0.063 4.577 4.640 0.000 0.000 0.200 167 D C 2.144 178.356 176.300 -0.147 0.000 0.978 167 D CA 0.984 54.919 54.000 -0.108 0.000 0.833 167 D CB -0.757 40.004 40.800 -0.064 0.000 0.961 167 D HN 0.464 nan 8.370 nan 0.000 0.470 168 c N 0.989 119.499 118.600 -0.151 0.000 2.442 168 c HA -0.098 4.472 4.570 0.000 0.000 0.279 168 c C 2.479 176.475 174.090 -0.157 0.000 1.237 168 c CA 1.010 57.269 56.329 -0.117 0.000 1.722 168 c CB -1.236 41.251 42.510 -0.038 0.000 2.056 168 c HN 0.370 nan 8.230 nan 0.000 0.469 169 N N 0.569 119.051 118.700 -0.363 0.000 2.104 169 N HA -0.202 4.538 4.740 0.000 0.000 0.190 169 N C 1.735 177.147 175.510 -0.164 0.000 1.024 169 N CA 1.587 54.459 53.050 -0.298 0.000 0.853 169 N CB -0.844 37.287 38.487 -0.594 0.000 1.008 169 N HN 0.703 nan 8.380 nan 0.000 0.424 170 N N 0.314 118.903 118.700 -0.185 0.000 2.149 170 N HA -0.095 4.645 4.740 0.000 0.000 0.188 170 N C 1.356 176.774 175.510 -0.155 0.000 1.019 170 N CA 1.117 54.089 53.050 -0.129 0.000 0.857 170 N CB 0.016 38.435 38.487 -0.113 0.000 0.997 170 N HN 0.173 nan 8.380 nan 0.000 0.426 171 S N -0.618 114.932 115.700 -0.250 0.000 2.383 171 S HA -0.079 4.391 4.470 0.000 0.000 0.227 171 S C -0.103 174.146 174.600 -0.585 0.000 1.026 171 S CA 0.953 58.864 58.200 -0.482 0.000 0.981 171 S CB -0.065 62.706 63.200 -0.714 0.000 0.818 171 S HN 0.411 nan 8.310 nan 0.000 0.472 172 Y N 0.478 120.734 120.300 -0.072 0.000 2.490 172 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 172 Y C -3.006 172.911 175.900 0.029 0.000 1.023 172 Y CA -3.347 54.740 58.100 -0.021 0.000 1.142 172 Y CB -0.001 38.455 38.460 -0.007 0.000 1.126 172 Y HN -0.003 nan 8.280 nan 0.000 0.647 173 P HA 0.084 nan 4.420 nan 0.000 0.261 173 P C 1.058 178.432 177.300 0.123 0.000 1.183 173 P CA 1.674 64.828 63.100 0.090 0.000 0.761 173 P CB 0.683 32.421 31.700 0.063 0.000 0.785 174 G N 3.262 112.134 108.800 0.120 0.000 2.184 174 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 174 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 174 G C 0.685 175.679 174.900 0.157 0.000 0.975 174 G CA 0.247 45.427 45.100 0.133 0.000 0.642 174 G HN 0.506 nan 8.290 nan 0.000 0.536 175 M N -0.033 119.678 119.600 0.184 0.000 2.371 175 M HA 0.359 4.839 4.480 0.000 0.000 0.246 175 M C -0.047 176.413 176.300 0.267 0.000 1.103 175 M CA 0.352 55.766 55.300 0.191 0.000 1.010 175 M CB 0.519 33.236 32.600 0.194 0.000 1.457 175 M HN 0.046 nan 8.290 nan 0.000 0.486 176 I N 1.638 122.364 120.570 0.260 0.000 2.354 176 I HA 0.233 4.403 4.170 0.000 0.000 0.286 176 I C 0.776 177.074 176.117 0.301 0.000 1.007 176 I CA -0.269 61.208 61.300 0.295 0.000 1.167 176 I CB 0.861 39.008 38.000 0.245 0.000 1.320 176 I HN 0.115 nan 8.210 nan 0.000 0.458 177 T N 1.627 116.322 114.554 0.236 0.000 2.884 177 T HA 0.324 4.675 4.350 0.000 0.000 0.277 177 T C 1.023 175.805 174.700 0.136 0.000 0.976 177 T CA -0.525 61.669 62.100 0.157 0.000 0.956 177 T CB 0.874 69.800 68.868 0.098 0.000 1.113 177 T HN 0.507 nan 8.240 nan 0.000 0.554 178 N N 0.065 118.792 118.700 0.045 0.000 2.364 178 N HA 0.013 4.753 4.740 0.000 0.000 0.183 178 N C 1.507 177.040 175.510 0.038 0.000 1.022 178 N CA 0.694 53.744 53.050 0.000 0.000 0.883 178 N CB -0.166 38.284 38.487 -0.061 0.000 0.965 178 N HN 0.741 nan 8.380 nan 0.000 0.438 179 A N 0.082 122.941 122.820 0.066 0.000 2.337 179 A HA 0.276 4.596 4.320 0.000 0.000 0.227 179 A C 0.252 177.994 177.584 0.263 0.000 1.259 179 A CA 0.074 52.193 52.037 0.138 0.000 0.870 179 A CB 0.004 19.073 19.000 0.116 0.000 0.927 179 A HN 0.113 nan 8.150 nan 0.000 0.497 180 M N -0.493 119.248 119.600 0.235 0.000 2.572 180 M HA 0.676 5.156 4.480 0.000 0.000 0.299 180 M C -0.953 175.522 176.300 0.292 0.000 1.205 180 M CA -0.775 54.648 55.300 0.206 0.000 0.876 180 M CB 2.389 35.093 32.600 0.172 0.000 1.728 180 M HN 0.345 nan 8.290 nan 0.000 0.458 181 F N -1.128 118.902 119.950 0.133 0.000 2.613 181 F HA 0.874 5.401 4.527 -0.000 0.000 0.310 181 F C -1.254 174.607 175.800 0.101 0.000 1.085 181 F CA -1.082 56.991 58.000 0.121 0.000 0.945 181 F CB 0.738 39.803 39.000 0.109 0.000 1.298 181 F HN 0.534 nan 8.300 nan 0.000 0.455 182 c N 1.105 119.847 118.600 0.237 0.000 0.000 182 c HA 0.982 5.552 4.570 0.000 0.000 0.000 182 c C 1.029 175.297 174.090 0.296 0.000 0.000 182 c CA 0.635 57.041 56.329 0.127 0.000 0.000 182 c CB 0.557 43.094 42.510 0.045 0.000 0.000 182 c HN 1.527 nan 8.230 nan 0.000 0.000 183 G N 0.027 108.724 108.800 -0.171 0.000 2.466 183 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 183 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 183 G C -1.525 173.039 174.900 -0.560 0.000 1.237 183 G CA -0.253 44.688 45.100 -0.265 0.000 0.954 183 G HN 0.708 nan 8.290 nan 0.000 0.580 184 Y N -0.078 120.246 120.300 0.040 0.000 2.331 184 Y HA 0.577 5.127 4.550 0.000 0.000 0.326 184 Y C 1.267 177.173 175.900 0.010 0.000 1.020 184 Y CA -0.813 57.302 58.100 0.024 0.000 1.136 184 Y CB 1.615 40.090 38.460 0.025 0.000 1.157 184 Y HN 0.439 nan 8.280 nan 0.000 0.444 185 L N 1.439 122.722 121.223 0.099 0.000 2.362 185 L HA -0.131 4.209 4.340 0.000 0.000 0.219 185 L C 1.202 178.106 176.870 0.058 0.000 1.134 185 L CA 1.255 56.121 54.840 0.043 0.000 0.807 185 L CB -0.093 41.966 42.059 -0.001 0.000 0.927 185 L HN 0.691 nan 8.230 nan 0.000 0.447 186 E N 0.082 120.337 120.200 0.092 0.000 2.016 186 E HA 0.007 4.357 4.350 0.000 0.000 0.190 186 E C 1.803 178.437 176.600 0.057 0.000 0.985 186 E CA 1.132 57.569 56.400 0.061 0.000 0.802 186 E CB -0.311 29.422 29.700 0.054 0.000 0.762 186 E HN 0.311 nan 8.360 nan 0.000 0.448 187 G N -0.421 108.404 108.800 0.043 0.000 2.284 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.201 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.201 187 G C 0.032 174.943 174.900 0.018 0.000 0.998 187 G CA -0.101 45.007 45.100 0.014 0.000 0.651 187 G HN 0.117 nan 8.290 nan 0.000 0.489 188 K N 0.748 121.185 120.400 0.062 0.000 2.545 188 K HA 0.603 4.923 4.320 0.000 0.000 0.252 188 K C -1.795 174.917 176.600 0.187 0.000 0.948 188 K CA -0.714 55.634 56.287 0.101 0.000 0.827 188 K CB 2.224 34.746 32.500 0.037 0.000 1.128 188 K HN 0.146 nan 8.250 nan 0.000 0.429 189 D N 0.440 120.922 120.400 0.136 0.000 2.710 189 D HA 0.136 4.776 4.640 0.000 0.000 0.276 189 D C -0.958 175.409 176.300 0.111 0.000 1.267 189 D CA -0.303 53.780 54.000 0.139 0.000 0.772 189 D CB 1.676 42.541 40.800 0.108 0.000 1.299 189 D HN 0.396 nan 8.370 nan 0.000 0.421 190 S N -0.334 115.444 115.700 0.129 0.000 2.645 190 S HA 0.748 5.218 4.470 0.000 0.000 0.266 190 S C 0.123 174.763 174.600 0.067 0.000 1.258 190 S CA -0.462 57.800 58.200 0.103 0.000 0.990 190 S CB 1.461 64.757 63.200 0.161 0.000 0.967 190 S HN 0.685 nan 8.310 nan 0.000 0.556 191 C N -0.051 119.291 119.300 0.071 0.000 3.316 191 C HA 0.517 4.977 4.460 0.000 0.000 0.360 191 C C -1.171 173.876 174.990 0.095 0.000 1.560 191 C CA -0.537 58.524 59.018 0.072 0.000 1.229 191 C CB 0.800 28.580 27.740 0.067 0.000 1.823 191 C HN 1.044 nan 8.230 nan 0.000 0.440 192 Q N 0.666 120.526 119.800 0.099 0.000 2.283 192 Q HA 0.390 4.730 4.340 0.000 0.000 0.301 192 Q C 1.078 177.168 176.000 0.150 0.000 1.063 192 Q CA 2.202 58.079 55.803 0.123 0.000 0.952 192 Q CB 0.224 29.025 28.738 0.105 0.000 1.166 192 Q HN 1.476 nan 8.270 nan 0.000 0.381 193 G N 2.374 111.284 108.800 0.183 0.000 2.234 193 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 193 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 193 G C 0.490 175.564 174.900 0.290 0.000 0.997 193 G CA 0.201 45.450 45.100 0.248 0.000 0.623 193 G HN 0.670 nan 8.290 nan 0.000 0.514 194 D N 1.111 121.629 120.400 0.197 0.000 2.323 194 D HA 0.175 4.815 4.640 0.000 0.000 0.209 194 D C 1.382 177.765 176.300 0.140 0.000 0.973 194 D CA 0.759 54.856 54.000 0.160 0.000 0.874 194 D CB 0.023 40.888 40.800 0.108 0.000 0.930 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.379 115.407 115.700 0.143 0.000 2.573 195 S HA 0.259 4.729 4.470 0.000 0.000 0.297 195 S C 1.585 176.195 174.600 0.017 0.000 1.280 195 S CA 0.853 59.129 58.200 0.125 0.000 1.061 195 S CB 0.824 64.150 63.200 0.210 0.000 0.812 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.280 111.085 108.800 0.008 0.000 2.241 196 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 196 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 196 G C 0.447 175.375 174.900 0.045 0.000 0.998 196 G CA -0.023 45.063 45.100 -0.022 0.000 0.621 196 G HN 1.135 nan 8.290 nan 0.000 0.519 197 G N 0.962 109.810 108.800 0.079 0.000 2.651 197 G HA2 0.587 4.547 3.960 0.000 0.000 0.260 197 G HA3 0.587 4.547 3.960 0.000 0.000 0.260 197 G C -1.921 173.046 174.900 0.111 0.000 1.216 197 G CA -0.193 44.966 45.100 0.097 0.000 0.913 197 G HN 0.378 nan 8.290 nan 0.000 0.535 198 P HA 0.297 nan 4.420 nan 0.000 0.282 198 P C -0.777 176.563 177.300 0.067 0.000 1.249 198 P CA -0.379 62.790 63.100 0.115 0.000 0.806 198 P CB 1.883 33.707 31.700 0.206 0.000 0.984 199 V N 3.738 123.672 119.914 0.032 0.000 2.334 199 V HA 0.177 4.297 4.120 0.000 0.000 0.281 199 V C 0.367 176.459 176.094 -0.003 0.000 1.016 199 V CA -0.654 61.627 62.300 -0.032 0.000 0.832 199 V CB 1.592 33.337 31.823 -0.130 0.000 0.999 199 V HN 0.271 nan 8.190 nan 0.000 0.439 200 V N 4.245 124.151 119.914 -0.013 0.000 2.427 200 V HA 0.418 4.538 4.120 0.000 0.000 0.286 200 V C -0.061 176.016 176.094 -0.029 0.000 1.034 200 V CA -0.322 61.957 62.300 -0.035 0.000 0.893 200 V CB 1.486 33.285 31.823 -0.041 0.000 0.982 200 V HN 0.967 nan 8.190 nan 0.000 0.452 201 c N 3.707 122.282 118.600 -0.041 0.000 2.364 201 c HA 0.430 5.000 4.570 0.000 0.000 0.324 201 c C 0.720 174.787 174.090 -0.039 0.000 1.234 201 c CA -1.230 55.071 56.329 -0.047 0.000 1.417 201 c CB -0.019 42.443 42.510 -0.080 0.000 2.101 201 c HN 1.072 nan 8.230 nan 0.000 0.466 202 N N 1.755 120.440 118.700 -0.026 0.000 2.714 202 N HA -0.166 4.574 4.740 0.000 0.000 0.252 202 N C 0.969 176.468 175.510 -0.019 0.000 1.014 202 N CA 0.887 53.925 53.050 -0.019 0.000 0.735 202 N CB -0.808 37.664 38.487 -0.024 0.000 0.924 202 N HN 1.527 nan 8.380 nan 0.000 0.540 203 G N -0.979 107.810 108.800 -0.018 0.000 2.179 203 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 203 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 203 G C -0.087 174.788 174.900 -0.042 0.000 1.010 203 G CA 1.088 46.175 45.100 -0.022 0.000 0.736 203 G HN 0.646 nan 8.290 nan 0.000 0.513 210 Q N 1.683 121.509 119.800 0.043 0.000 2.339 210 Q HA 0.425 4.765 4.340 0.000 0.000 0.205 210 Q C 0.687 176.858 176.000 0.285 0.000 0.925 210 Q CA 0.891 56.746 55.803 0.087 0.000 0.898 210 Q CB 1.311 30.023 28.738 -0.043 0.000 1.013 210 Q HN 0.726 nan 8.270 nan 0.000 0.504 211 G N -0.197 108.771 108.800 0.280 0.000 2.574 211 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 211 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 211 G C -1.393 173.604 174.900 0.163 0.000 1.298 211 G CA -0.344 44.948 45.100 0.319 0.000 0.952 211 G HN -0.063 nan 8.290 nan 0.000 0.477 212 V N 1.013 121.016 119.914 0.149 0.000 2.448 212 V HA 0.302 4.422 4.120 0.000 0.000 0.295 212 V C 0.322 176.536 176.094 0.199 0.000 1.025 212 V CA -0.748 61.631 62.300 0.131 0.000 0.859 212 V CB 1.705 33.563 31.823 0.058 0.000 0.988 212 V HN 0.617 nan 8.190 nan 0.000 0.431 213 V N 4.210 124.263 119.914 0.232 0.000 2.475 213 V HA 0.063 4.183 4.120 0.000 0.000 0.292 213 V C 1.071 177.213 176.094 0.080 0.000 1.003 213 V CA 1.309 63.720 62.300 0.185 0.000 1.120 213 V CB 0.564 32.495 31.823 0.179 0.000 0.937 213 V HN 1.087 nan 8.190 nan 0.000 0.476 214 S N 5.004 120.658 115.700 -0.077 0.000 3.334 214 S HA 0.372 4.842 4.470 0.000 0.000 0.224 214 S C -0.065 174.625 174.600 0.149 0.000 0.959 214 S CA 0.046 58.326 58.200 0.133 0.000 0.815 214 S CB 0.579 63.839 63.200 0.099 0.000 0.861 214 S HN 0.882 nan 8.310 nan 0.000 0.596 215 W N -0.003 121.138 121.300 -0.264 0.000 2.923 215 W HA 0.647 5.307 4.660 -0.000 0.000 0.373 215 W C -0.537 175.797 176.519 -0.309 0.000 1.205 215 W CA -0.504 56.685 57.345 -0.261 0.000 1.180 215 W CB 0.346 29.649 29.460 -0.262 0.000 1.477 215 W HN 0.617 nan 8.180 nan 0.000 0.581 216 G N -0.209 108.637 108.800 0.077 0.000 2.466 216 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 216 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 216 G C -2.350 172.744 174.900 0.324 0.000 1.460 216 G CA -0.872 44.161 45.100 -0.111 0.000 0.791 216 G HN 0.413 nan 8.290 nan 0.000 0.505 220 A N 0.318 123.185 122.820 0.078 0.000 2.474 220 A HA -0.187 4.133 4.320 0.000 0.000 0.349 220 A C 0.629 178.253 177.584 0.068 0.000 1.515 220 A CA 2.393 54.476 52.037 0.077 0.000 1.223 220 A CB -1.525 17.514 19.000 0.064 0.000 0.828 220 A HN 0.558 nan 8.150 nan 0.000 0.391 221 E N -0.202 120.042 120.200 0.074 0.000 2.331 221 E HA 0.332 4.682 4.350 0.000 0.000 0.272 221 E C -2.408 174.224 176.600 0.054 0.000 1.036 221 E CA -2.181 54.258 56.400 0.065 0.000 0.864 221 E CB 0.311 30.061 29.700 0.083 0.000 1.035 221 E HN 0.228 nan 8.360 nan 0.000 0.408 222 P HA -0.041 nan 4.420 nan 0.000 0.265 222 P C 0.529 177.832 177.300 0.005 0.000 1.193 222 P CA 0.831 63.947 63.100 0.025 0.000 0.765 222 P CB 0.487 32.200 31.700 0.021 0.000 0.823 223 G N 2.560 111.347 108.800 -0.022 0.000 2.189 223 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 223 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 223 G C 0.109 174.911 174.900 -0.163 0.000 0.975 223 G CA -0.029 45.022 45.100 -0.082 0.000 0.644 223 G HN 0.615 nan 8.290 nan 0.000 0.537 224 N N 1.482 120.131 118.700 -0.084 0.000 2.844 224 N HA 0.421 5.161 4.740 0.000 0.000 0.268 224 N C -2.546 172.981 175.510 0.028 0.000 1.574 224 N CA -1.055 51.950 53.050 -0.075 0.000 0.838 224 N CB 2.141 40.701 38.487 0.123 0.000 1.177 224 N HN 0.245 nan 8.380 nan 0.000 0.495 225 P HA 0.155 nan 4.420 nan 0.000 0.274 225 P C 0.466 177.753 177.300 -0.022 0.000 1.246 225 P CA -0.187 62.919 63.100 0.011 0.000 0.795 225 P CB 0.760 32.449 31.700 -0.017 0.000 1.006 226 G N 0.186 108.947 108.800 -0.065 0.000 2.491 226 G HA2 0.393 4.353 3.960 0.000 0.000 0.242 226 G HA3 0.393 4.353 3.960 0.000 0.000 0.242 226 G C -0.511 174.024 174.900 -0.610 0.000 1.266 226 G CA -0.321 44.578 45.100 -0.334 0.000 0.844 226 G HN 0.352 nan 8.290 nan 0.000 0.571 227 V N 1.734 120.985 119.914 -1.105 0.000 2.555 227 V HA 0.500 4.620 4.120 0.000 0.000 0.302 227 V C -0.968 174.363 176.094 -1.271 0.000 1.038 227 V CA -0.698 60.903 62.300 -1.165 0.000 0.887 227 V CB 1.239 31.979 31.823 -1.804 0.000 0.991 227 V HN 0.658 nan 8.190 nan 0.000 0.434 228 Y N 1.402 121.300 120.300 -0.669 0.000 2.462 228 Y HA 0.716 5.266 4.550 -0.000 0.000 0.346 228 Y C 0.493 176.129 175.900 -0.440 0.000 0.976 228 Y CA -0.804 56.921 58.100 -0.625 0.000 1.044 228 Y CB 1.919 39.724 38.460 -1.093 0.000 1.230 228 Y HN 0.761 nan 8.280 nan 0.000 0.455 229 A N 2.732 125.533 122.820 -0.031 0.000 2.477 229 A HA 0.231 4.551 4.320 0.000 0.000 0.246 229 A C 0.020 177.739 177.584 0.224 0.000 1.078 229 A CA -0.524 51.569 52.037 0.094 0.000 0.770 229 A CB 0.147 19.159 19.000 0.021 0.000 1.011 229 A HN 0.745 nan 8.150 nan 0.000 0.494 230 K N 3.508 124.159 120.400 0.418 0.000 2.184 230 K HA 0.339 4.659 4.320 0.000 0.000 0.259 230 K C 0.584 177.493 176.600 0.516 0.000 1.119 230 K CA -0.376 56.241 56.287 0.551 0.000 0.991 230 K CB 0.127 32.914 32.500 0.478 0.000 1.522 230 K HN 0.489 nan 8.250 nan 0.000 0.405 231 V N 2.887 123.044 119.914 0.405 0.000 2.392 231 V HA -0.362 3.758 4.120 0.000 0.000 0.249 231 V C 2.378 178.686 176.094 0.356 0.000 1.059 231 V CA 1.968 64.481 62.300 0.354 0.000 1.051 231 V CB -0.953 30.992 31.823 0.202 0.000 0.658 231 V HN 0.999 nan 8.190 nan 0.000 0.455 232 c N 0.930 119.669 118.600 0.232 0.000 2.410 232 c HA -0.116 4.454 4.570 0.000 0.000 0.281 232 c C 2.372 176.540 174.090 0.131 0.000 1.318 232 c CA 0.838 57.252 56.329 0.143 0.000 1.776 232 c CB -1.724 40.826 42.510 0.067 0.000 1.942 232 c HN 0.727 nan 8.230 nan 0.000 0.508 233 I N -3.609 117.034 120.570 0.121 0.000 3.793 233 I HA 0.338 4.508 4.170 0.000 0.000 0.315 233 I C 1.364 177.408 176.117 -0.122 0.000 1.275 233 I CA 0.408 61.681 61.300 -0.044 0.000 1.214 233 I CB -0.628 37.270 38.000 -0.169 0.000 1.018 233 I HN 0.101 nan 8.210 nan 0.000 0.439 234 F N 1.143 121.155 119.950 0.104 0.000 2.765 234 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 234 F C 1.803 177.730 175.800 0.212 0.000 1.111 234 F CA -0.075 58.034 58.000 0.180 0.000 1.359 234 F CB -0.546 38.575 39.000 0.202 0.000 1.097 234 F HN 0.073 nan 8.300 nan 0.000 0.577 235 N N 0.718 119.575 118.700 0.262 0.000 2.166 235 N HA -0.170 4.570 4.740 0.000 0.000 0.186 235 N C 1.404 176.998 175.510 0.140 0.000 1.019 235 N CA 1.421 54.577 53.050 0.177 0.000 0.856 235 N CB -0.283 38.265 38.487 0.102 0.000 0.993 235 N HN 0.225 nan 8.380 nan 0.000 0.426 236 D N -0.775 119.709 120.400 0.140 0.000 2.144 236 D HA -0.124 4.516 4.640 0.000 0.000 0.200 236 D C 1.743 178.124 176.300 0.136 0.000 0.978 236 D CA 0.427 54.486 54.000 0.099 0.000 0.833 236 D CB -0.378 40.473 40.800 0.085 0.000 0.961 236 D HN 0.367 nan 8.370 nan 0.000 0.470 237 W N 1.612 122.958 121.300 0.077 0.000 2.381 237 W HA -0.086 4.574 4.660 0.000 0.000 0.301 237 W C 1.967 178.502 176.519 0.027 0.000 1.205 237 W CA 1.055 58.450 57.345 0.084 0.000 1.285 237 W CB -0.415 29.185 29.460 0.234 0.000 1.133 237 W HN -0.109 nan 8.180 nan 0.000 0.521 238 L N 0.217 121.524 121.223 0.140 0.000 1.989 238 L HA -0.269 4.071 4.340 0.000 0.000 0.211 238 L C 2.824 179.478 176.870 -0.361 0.000 1.071 238 L CA 2.352 57.085 54.840 -0.179 0.000 0.749 238 L CB -1.605 40.495 42.059 0.068 0.000 0.890 238 L HN 0.148 nan 8.230 nan 0.000 0.431 239 T N -4.564 109.871 114.554 -0.198 0.000 2.857 239 T HA -0.092 4.258 4.350 0.000 0.000 0.266 239 T C 1.985 176.510 174.700 -0.292 0.000 1.048 239 T CA 1.242 63.204 62.100 -0.229 0.000 1.139 239 T CB -0.313 68.484 68.868 -0.118 0.000 0.874 239 T HN 0.163 nan 8.240 nan 0.000 0.455 240 S N 1.392 116.935 115.700 -0.262 0.000 2.382 240 S HA -0.086 4.384 4.470 0.000 0.000 0.228 240 S C 2.283 176.642 174.600 -0.401 0.000 1.027 240 S CA 1.600 59.638 58.200 -0.270 0.000 0.991 240 S CB -0.836 62.253 63.200 -0.185 0.000 0.823 240 S HN 0.673 nan 8.310 nan 0.000 0.469 241 T N 2.269 116.456 114.554 -0.613 0.000 2.821 241 T HA 0.082 4.432 4.350 0.000 0.000 0.267 241 T C 1.685 175.944 174.700 -0.736 0.000 1.046 241 T CA 0.986 62.662 62.100 -0.707 0.000 1.139 241 T CB -0.254 67.950 68.868 -1.106 0.000 0.871 241 T HN 0.347 nan 8.240 nan 0.000 0.454 242 M N 0.807 119.864 119.600 -0.905 0.000 2.557 242 M HA 0.138 4.618 4.480 0.000 0.000 0.259 242 M C 2.369 178.284 176.300 -0.642 0.000 1.086 242 M CA 0.465 55.109 55.300 -1.093 0.000 1.096 242 M CB -0.208 31.715 32.600 -1.127 0.000 1.424 242 M HN 0.213 nan 8.290 nan 0.000 0.488 243 A N 0.235 122.736 122.820 -0.531 0.000 2.235 243 A HA 0.041 4.361 4.320 0.000 0.000 0.208 243 A C 1.165 178.400 177.584 -0.583 0.000 1.172 243 A CA 0.429 52.180 52.037 -0.478 0.000 0.786 243 A CB -0.387 18.443 19.000 -0.285 0.000 0.804 243 A HN 0.448 nan 8.150 nan 0.000 0.479 244 S N -1.242 114.128 115.700 -0.550 0.000 2.578 244 S HA 0.769 5.239 4.470 0.000 0.000 0.283 244 S C -0.668 173.750 174.600 -0.303 0.000 1.195 244 S CA -0.493 57.508 58.200 -0.331 0.000 1.050 244 S CB 0.817 63.948 63.200 -0.115 0.000 1.012 244 S HN 0.348 nan 8.310 nan 0.000 0.511 245 Y N 0.000 120.362 120.300 0.103 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 245 Y CB 0.000 38.515 38.460 0.092 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758